REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dtb_1_B DATA FIRST_RESID 3 DATA SEQUENCE PQLHNGLDFS AKVIQGSLDS LPQEVRKFVE GNAQLCQPEY IHICDGSEEE DATA SEQUENCE YGRLLAHMQE EGVIRKLKKY DNCWLALTDP RDVARIESKT VIITQEQRDT DATA SEQUENCE VPIPKSGQSQ LGRWMSEEDF EKAFNARFPG CMKGRTMYVI PFSMGPLGSP DATA SEQUENCE LAKIGIELTD SPYVVASMRI MTRMGTSVLE ALGDGEFIKC LHSVGCPLPL DATA SEQUENCE KKPLVNNWAC NPELTLIAHL PDRREIISFG SGYGGNSLLG KKCFALRIAS DATA SEQUENCE RLAKEEGWLA EHMLILGITN PEGKKKYLAA AFPSACGKTN LAMMNPTLPG DATA SEQUENCE WKVECVGDDI AWMKFDAQGN LRAINPENGF FGVAPGTSVK TNPNAIKTIQ DATA SEQUENCE KNTIFTNVAE TSDGGVYWEG IDEPLAPGVT ITSWKNKEWR PQDEEPCAHP DATA SEQUENCE NSRFCTPASQ CPIIDPAWES PEGVPIEGII FGGRRPAGVP LVYEALSWQH DATA SEQUENCE GVFVGAAMRS EAXXXXXXXX KVIMHDPFAM RPFFGYNFGK YLAHWLSMAH DATA SEQUENCE RPAAKLPKIF HVNWFRKDKN GKFLWPGFGE NSRVLEWMFG RIEGEDSAKL DATA SEQUENCE TPIGYVPKED ALNLKGLGDV NVEELFGISK EFWEKEVEEI DKYLEDQVNA DATA SEQUENCE DLPYEIEREL RALKQRISQM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.307 177.300 0.012 0.000 1.155 3 P CA 0.000 63.105 63.100 0.009 0.000 0.800 3 P CB 0.000 31.709 31.700 0.015 0.000 0.726 4 Q N -0.226 119.576 119.800 0.004 0.000 2.462 4 Q HA 0.559 4.890 4.340 -0.016 0.000 0.285 4 Q C -0.625 175.357 176.000 -0.031 0.000 1.035 4 Q CA -0.979 54.829 55.803 0.010 0.000 0.799 4 Q CB 1.588 30.343 28.738 0.028 0.000 1.452 4 Q HN -0.084 nan 8.270 nan 0.000 0.404 5 L N -0.046 121.151 121.223 -0.043 0.000 2.513 5 L HA 0.158 4.488 4.340 -0.016 0.000 0.222 5 L C 0.541 177.086 176.870 -0.542 0.000 1.096 5 L CA 0.743 55.458 54.840 -0.209 0.000 0.857 5 L CB 0.007 41.978 42.059 -0.146 0.000 1.026 5 L HN 0.723 nan 8.230 nan 0.000 0.469 6 H N -2.415 116.656 119.070 0.002 0.000 5.120 6 H HA 0.266 4.812 4.556 -0.016 0.000 0.090 6 H C 0.598 175.923 175.328 -0.006 0.000 1.292 6 H CA -0.353 55.693 56.048 -0.004 0.000 0.528 6 H CB 0.279 30.038 29.762 -0.005 0.000 1.593 6 H HN -0.138 nan 8.280 nan 0.000 0.138 7 N N 0.683 119.466 118.700 0.138 0.000 2.177 7 N HA 0.129 4.859 4.740 -0.016 0.000 0.218 7 N C 1.246 176.789 175.510 0.054 0.000 1.182 7 N CA 0.603 53.689 53.050 0.060 0.000 0.882 7 N CB 1.392 39.892 38.487 0.022 0.000 1.052 7 N HN 0.421 nan 8.380 nan 0.000 0.519 8 G N 1.204 110.045 108.800 0.069 0.000 2.705 8 G HA2 -0.125 3.825 3.960 -0.016 0.000 0.214 8 G HA3 -0.125 3.825 3.960 -0.016 0.000 0.214 8 G C 0.776 175.730 174.900 0.090 0.000 1.321 8 G CA 0.546 45.698 45.100 0.087 0.000 0.826 8 G HN 0.165 nan 8.290 nan 0.000 0.595 9 L N 1.471 122.758 121.223 0.106 0.000 2.783 9 L HA 0.303 4.634 4.340 -0.016 0.000 0.236 9 L C -0.132 176.859 176.870 0.203 0.000 1.225 9 L CA -0.696 54.242 54.840 0.163 0.000 1.026 9 L CB -0.404 41.738 42.059 0.138 0.000 1.314 9 L HN 0.204 nan 8.230 nan 0.000 0.489 10 D N -0.676 119.808 120.400 0.138 0.000 2.339 10 D HA 0.026 4.656 4.640 -0.016 0.000 0.241 10 D C 0.534 176.913 176.300 0.131 0.000 1.183 10 D CA 0.001 54.078 54.000 0.129 0.000 0.859 10 D CB 0.422 41.262 40.800 0.067 0.000 1.067 10 D HN 0.085 nan 8.370 nan 0.000 0.484 11 F N 2.077 122.037 119.950 0.017 0.000 2.660 11 F HA 0.065 4.582 4.527 -0.016 0.000 0.302 11 F C 2.201 178.012 175.800 0.018 0.000 1.103 11 F CA -0.227 57.782 58.000 0.015 0.000 1.340 11 F CB 0.410 39.415 39.000 0.010 0.000 1.048 11 F HN 0.311 nan 8.300 nan 0.000 0.551 12 S N 0.438 116.210 115.700 0.121 0.000 2.392 12 S HA -0.310 4.150 4.470 -0.016 0.000 0.232 12 S C 2.422 177.053 174.600 0.052 0.000 1.041 12 S CA 1.392 59.638 58.200 0.077 0.000 1.026 12 S CB -0.397 62.831 63.200 0.046 0.000 0.845 12 S HN 0.484 nan 8.310 nan 0.000 0.465 13 A N 1.344 124.172 122.820 0.012 0.000 2.070 13 A HA -0.096 4.214 4.320 -0.016 0.000 0.220 13 A C 1.821 179.435 177.584 0.050 0.000 1.159 13 A CA 1.128 53.169 52.037 0.005 0.000 0.656 13 A CB -0.269 18.709 19.000 -0.038 0.000 0.800 13 A HN 0.552 nan 8.150 nan 0.000 0.453 14 K N -0.391 120.061 120.400 0.087 0.000 2.374 14 K HA 0.232 4.542 4.320 -0.016 0.000 0.196 14 K C -0.428 176.307 176.600 0.224 0.000 1.023 14 K CA -0.100 56.310 56.287 0.206 0.000 1.103 14 K CB 0.486 33.131 32.500 0.241 0.000 0.848 14 K HN 0.229 nan 8.250 nan 0.000 0.528 15 V N 3.487 123.475 119.914 0.124 0.000 2.455 15 V HA 0.080 4.190 4.120 -0.016 0.000 0.273 15 V C 1.157 177.242 176.094 -0.014 0.000 1.045 15 V CA -0.118 62.220 62.300 0.063 0.000 0.976 15 V CB 0.651 32.499 31.823 0.041 0.000 0.993 15 V HN 0.275 nan 8.190 nan 0.000 0.475 16 I N 1.566 122.094 120.570 -0.070 0.000 4.057 16 I HA 0.449 4.609 4.170 -0.016 0.000 0.334 16 I C 0.490 176.497 176.117 -0.184 0.000 1.308 16 I CA 0.241 61.444 61.300 -0.161 0.000 1.125 16 I CB 0.360 38.188 38.000 -0.287 0.000 1.034 16 I HN 0.637 nan 8.210 nan 0.000 0.401 17 Q N 1.354 121.017 119.800 -0.229 0.000 2.352 17 Q HA 0.530 4.860 4.340 -0.016 0.000 0.270 17 Q C -0.205 175.673 176.000 -0.204 0.000 1.006 17 Q CA 0.078 55.699 55.803 -0.303 0.000 0.880 17 Q CB 2.170 30.496 28.738 -0.686 0.000 1.392 17 Q HN 0.503 nan 8.270 nan 0.000 0.401 18 G N 1.626 110.348 108.800 -0.130 0.000 2.632 18 G HA2 -0.124 3.827 3.960 -0.016 0.000 0.224 18 G HA3 -0.124 3.827 3.960 -0.016 0.000 0.224 18 G C -0.937 173.937 174.900 -0.043 0.000 1.341 18 G CA -0.201 44.855 45.100 -0.073 0.000 0.880 18 G HN 1.041 nan 8.290 nan 0.000 0.566 19 S N -1.449 114.238 115.700 -0.022 0.000 2.572 19 S HA 0.582 5.042 4.470 -0.016 0.000 0.274 19 S C 1.178 175.782 174.600 0.006 0.000 1.150 19 S CA 0.132 58.328 58.200 -0.006 0.000 0.944 19 S CB 1.342 64.539 63.200 -0.005 0.000 1.071 19 S HN 1.049 nan 8.310 nan 0.000 0.479 20 L N 2.806 124.041 121.223 0.020 0.000 2.131 20 L HA -0.040 4.290 4.340 -0.016 0.000 0.210 20 L C 1.733 178.618 176.870 0.025 0.000 1.092 20 L CA 1.087 55.944 54.840 0.029 0.000 0.759 20 L CB -0.273 41.816 42.059 0.050 0.000 0.903 20 L HN 0.665 nan 8.230 nan 0.000 0.435 21 D N -0.417 119.996 120.400 0.021 0.000 2.218 21 D HA -0.139 4.491 4.640 -0.016 0.000 0.204 21 D C 2.271 178.579 176.300 0.013 0.000 0.976 21 D CA 1.707 55.718 54.000 0.019 0.000 0.853 21 D CB 0.041 40.850 40.800 0.015 0.000 0.939 21 D HN 0.397 nan 8.370 nan 0.000 0.481 22 S N -0.286 115.418 115.700 0.007 0.000 2.528 22 S HA 0.051 4.511 4.470 -0.016 0.000 0.219 22 S C 1.103 175.702 174.600 -0.000 0.000 0.985 22 S CA -0.271 57.931 58.200 0.002 0.000 0.914 22 S CB -0.144 63.055 63.200 -0.002 0.000 0.776 22 S HN 0.082 nan 8.310 nan 0.000 0.526 23 L N 2.244 123.468 121.223 0.002 0.000 2.439 23 L HA 0.349 4.679 4.340 -0.016 0.000 0.269 23 L C -2.250 174.619 176.870 -0.001 0.000 1.179 23 L CA -2.153 52.683 54.840 -0.006 0.000 0.828 23 L CB -0.146 41.913 42.059 -0.001 0.000 1.106 23 L HN 0.037 nan 8.230 nan 0.000 0.467 24 P HA -0.037 nan 4.420 nan 0.000 0.267 24 P C 0.038 177.359 177.300 0.036 0.000 1.200 24 P CA -0.171 62.934 63.100 0.007 0.000 0.772 24 P CB 0.576 32.271 31.700 -0.007 0.000 0.855 25 Q N 2.240 122.071 119.800 0.053 0.000 2.077 25 Q HA -0.258 4.073 4.340 -0.016 0.000 0.206 25 Q C 1.534 177.599 176.000 0.108 0.000 0.989 25 Q CA 2.038 57.882 55.803 0.069 0.000 0.853 25 Q CB -0.533 28.241 28.738 0.059 0.000 0.907 25 Q HN 0.373 nan 8.270 nan 0.000 0.418 26 E N -0.784 119.507 120.200 0.152 0.000 2.150 26 E HA -0.080 4.260 4.350 -0.016 0.000 0.193 26 E C 2.067 178.877 176.600 0.349 0.000 0.985 26 E CA 1.002 57.550 56.400 0.246 0.000 0.814 26 E CB -0.140 29.735 29.700 0.292 0.000 0.752 26 E HN 0.286 nan 8.360 nan 0.000 0.466 27 V N 1.268 121.292 119.914 0.183 0.000 2.358 27 V HA -0.218 3.892 4.120 -0.016 0.000 0.246 27 V C 2.603 178.785 176.094 0.147 0.000 1.047 27 V CA 1.842 64.172 62.300 0.050 0.000 1.035 27 V CB -0.512 31.181 31.823 -0.217 0.000 0.658 27 V HN 0.183 nan 8.190 nan 0.000 0.452 28 R N 0.343 120.901 120.500 0.097 0.000 2.091 28 R HA -0.203 4.127 4.340 -0.016 0.000 0.238 28 R C 2.384 178.746 176.300 0.104 0.000 1.136 28 R CA 1.795 57.943 56.100 0.080 0.000 0.959 28 R CB -0.184 30.153 30.300 0.062 0.000 0.856 28 R HN 0.459 nan 8.270 nan 0.000 0.437 29 K N -0.474 120.013 120.400 0.144 0.000 2.057 29 K HA -0.174 4.137 4.320 -0.016 0.000 0.207 29 K C 1.912 178.624 176.600 0.188 0.000 1.049 29 K CA 1.511 57.883 56.287 0.143 0.000 0.931 29 K CB -0.306 32.280 32.500 0.143 0.000 0.714 29 K HN 0.131 nan 8.250 nan 0.000 0.440 30 F N 1.508 121.518 119.950 0.101 0.000 2.102 30 F HA -0.208 4.309 4.527 -0.016 0.000 0.298 30 F C 1.877 177.709 175.800 0.052 0.000 1.105 30 F CA 1.129 59.194 58.000 0.109 0.000 1.239 30 F CB -0.487 38.652 39.000 0.232 0.000 0.991 30 F HN -0.280 nan 8.300 nan 0.000 0.474 31 V N 0.613 120.458 119.914 -0.115 0.000 2.307 31 V HA -0.268 3.842 4.120 -0.016 0.000 0.245 31 V C 2.332 178.277 176.094 -0.248 0.000 1.045 31 V CA 2.314 64.460 62.300 -0.257 0.000 1.024 31 V CB -0.688 31.069 31.823 -0.109 0.000 0.651 31 V HN 0.330 nan 8.190 nan 0.000 0.449 32 E N 0.211 120.331 120.200 -0.132 0.000 2.106 32 E HA -0.122 4.218 4.350 -0.016 0.000 0.192 32 E C 2.313 178.819 176.600 -0.156 0.000 0.984 32 E CA 1.122 57.432 56.400 -0.150 0.000 0.806 32 E CB -0.443 29.261 29.700 0.006 0.000 0.750 32 E HN 0.648 nan 8.360 nan 0.000 0.458 33 G N 1.694 110.450 108.800 -0.074 0.000 2.418 33 G HA2 -0.253 3.697 3.960 -0.016 0.000 0.217 33 G HA3 -0.253 3.697 3.960 -0.016 0.000 0.217 33 G C 1.481 176.328 174.900 -0.089 0.000 1.158 33 G CA 0.551 45.630 45.100 -0.035 0.000 0.771 33 G HN 0.134 nan 8.290 nan 0.000 0.545 34 N N 0.967 119.561 118.700 -0.178 0.000 2.354 34 N HA 0.008 4.738 4.740 -0.016 0.000 0.179 34 N C 2.479 177.842 175.510 -0.244 0.000 1.021 34 N CA 0.893 53.831 53.050 -0.187 0.000 0.887 34 N CB -0.125 38.195 38.487 -0.279 0.000 0.974 34 N HN 0.311 nan 8.380 nan 0.000 0.437 35 A N 1.299 123.859 122.820 -0.433 0.000 1.930 35 A HA -0.189 4.122 4.320 -0.016 0.000 0.217 35 A C 2.178 179.428 177.584 -0.557 0.000 1.175 35 A CA 1.247 52.839 52.037 -0.741 0.000 0.627 35 A CB -0.595 17.453 19.000 -1.586 0.000 0.815 35 A HN 0.341 nan 8.150 nan 0.000 0.443 36 Q N -0.757 118.854 119.800 -0.315 0.000 2.084 36 Q HA -0.191 4.140 4.340 -0.016 0.000 0.202 36 Q C 2.004 178.025 176.000 0.036 0.000 0.978 36 Q CA 1.832 57.659 55.803 0.039 0.000 0.844 36 Q CB -0.239 28.550 28.738 0.085 0.000 0.898 36 Q HN 0.563 nan 8.270 nan 0.000 0.426 37 L N 0.072 121.292 121.223 -0.005 0.000 2.005 37 L HA -0.109 4.221 4.340 -0.016 0.000 0.207 37 L C 2.121 179.004 176.870 0.021 0.000 1.072 37 L CA 1.798 56.653 54.840 0.025 0.000 0.744 37 L CB -0.654 41.434 42.059 0.048 0.000 0.895 37 L HN 0.351 nan 8.230 nan 0.000 0.433 38 C N -0.388 118.914 119.300 0.004 0.000 2.563 38 C HA 0.154 4.604 4.460 -0.016 0.000 0.268 38 C C 0.847 175.848 174.990 0.019 0.000 1.365 38 C CA -0.383 58.651 59.018 0.028 0.000 1.754 38 C CB -0.705 27.060 27.740 0.042 0.000 1.932 38 C HN 0.686 nan 8.230 nan 0.000 0.536 39 Q N -0.678 119.140 119.800 0.030 0.000 2.463 39 Q HA -0.150 4.181 4.340 -0.016 0.000 0.299 39 Q C -2.351 173.690 176.000 0.069 0.000 1.353 39 Q CA 0.718 56.579 55.803 0.097 0.000 0.828 39 Q CB -1.743 27.036 28.738 0.068 0.000 1.157 39 Q HN 0.464 nan 8.270 nan 0.000 0.436 40 P HA 0.004 nan 4.420 nan 0.000 0.272 40 P C 0.780 178.096 177.300 0.027 0.000 1.230 40 P CA 0.132 63.242 63.100 0.016 0.000 0.788 40 P CB 0.816 32.509 31.700 -0.011 0.000 0.949 41 E N 1.237 121.372 120.200 -0.108 0.000 2.107 41 E HA -0.076 4.264 4.350 -0.016 0.000 0.191 41 E C -0.263 176.090 176.600 -0.413 0.000 0.982 41 E CA 1.640 57.843 56.400 -0.329 0.000 0.809 41 E CB -0.198 29.185 29.700 -0.528 0.000 0.756 41 E HN 0.436 nan 8.360 nan 0.000 0.459 42 Y N -1.363 118.953 120.300 0.026 0.000 2.581 42 Y HA 0.517 5.057 4.550 -0.016 0.000 0.345 42 Y C -0.493 175.396 175.900 -0.019 0.000 1.036 42 Y CA -1.295 56.812 58.100 0.012 0.000 1.042 42 Y CB 1.521 39.963 38.460 -0.030 0.000 1.289 42 Y HN -0.218 nan 8.280 nan 0.000 0.471 43 I N 1.436 122.126 120.570 0.200 0.000 2.418 43 I HA 0.288 4.448 4.170 -0.016 0.000 0.287 43 I C -1.156 174.995 176.117 0.057 0.000 1.008 43 I CA -0.570 60.774 61.300 0.073 0.000 1.104 43 I CB 1.735 39.782 38.000 0.078 0.000 1.264 43 I HN 0.643 nan 8.210 nan 0.000 0.438 44 H N 6.789 125.793 119.070 -0.110 0.000 2.638 44 H HA 0.542 5.088 4.556 -0.016 0.000 0.317 44 H C -0.979 174.370 175.328 0.035 0.000 1.006 44 H CA -0.568 55.446 56.048 -0.056 0.000 1.222 44 H CB 1.033 30.721 29.762 -0.124 0.000 1.419 44 H HN 0.485 nan 8.280 nan 0.000 0.489 45 I N 5.995 126.572 120.570 0.012 0.000 2.322 45 I HA 0.079 4.239 4.170 -0.016 0.000 0.292 45 I C 0.122 176.308 176.117 0.115 0.000 1.060 45 I CA -0.461 60.885 61.300 0.077 0.000 1.309 45 I CB 0.404 38.410 38.000 0.009 0.000 1.415 45 I HN 0.617 nan 8.210 nan 0.000 0.492 46 C N 5.069 124.528 119.300 0.266 0.000 2.644 46 C HA 0.050 4.501 4.460 -0.016 0.000 0.417 46 C C 1.468 176.538 174.990 0.133 0.000 1.304 46 C CA -0.382 58.803 59.018 0.278 0.000 2.035 46 C CB -0.063 27.822 27.740 0.241 0.000 2.673 46 C HN 0.833 nan 8.230 nan 0.000 0.602 47 D N -0.228 120.240 120.400 0.113 0.000 2.379 47 D HA 0.189 4.819 4.640 -0.016 0.000 0.208 47 D C 1.453 177.783 176.300 0.050 0.000 1.065 47 D CA 0.670 54.706 54.000 0.060 0.000 0.848 47 D CB -0.226 40.595 40.800 0.035 0.000 0.949 47 D HN 0.936 nan 8.370 nan 0.000 0.509 48 G N 0.513 109.347 108.800 0.058 0.000 2.184 48 G HA2 -0.304 3.647 3.960 -0.016 0.000 0.264 48 G HA3 -0.304 3.647 3.960 -0.016 0.000 0.264 48 G C 0.457 175.362 174.900 0.009 0.000 0.975 48 G CA 0.629 45.737 45.100 0.012 0.000 0.642 48 G HN 0.885 nan 8.290 nan 0.000 0.536 49 S N -0.423 115.305 115.700 0.046 0.000 2.593 49 S HA 0.518 4.978 4.470 -0.016 0.000 0.269 49 S C 1.211 175.864 174.600 0.088 0.000 1.334 49 S CA 0.326 58.558 58.200 0.054 0.000 1.015 49 S CB 1.659 64.895 63.200 0.059 0.000 0.912 49 S HN 0.172 nan 8.310 nan 0.000 0.541 50 E N 1.564 121.821 120.200 0.094 0.000 2.110 50 E HA -0.178 4.163 4.350 -0.016 0.000 0.193 50 E C 2.037 178.732 176.600 0.159 0.000 0.988 50 E CA 1.700 58.193 56.400 0.156 0.000 0.804 50 E CB -0.345 29.433 29.700 0.129 0.000 0.745 50 E HN 0.961 nan 8.360 nan 0.000 0.458 51 E N 0.982 121.248 120.200 0.110 0.000 2.038 51 E HA -0.240 4.101 4.350 -0.016 0.000 0.195 51 E C 2.126 178.789 176.600 0.104 0.000 1.000 51 E CA 1.388 57.843 56.400 0.092 0.000 0.803 51 E CB -0.479 29.262 29.700 0.069 0.000 0.750 51 E HN 0.272 nan 8.360 nan 0.000 0.448 52 E N 0.211 120.486 120.200 0.124 0.000 2.097 52 E HA -0.287 4.053 4.350 -0.016 0.000 0.196 52 E C 2.038 178.727 176.600 0.148 0.000 1.000 52 E CA 1.309 57.799 56.400 0.149 0.000 0.804 52 E CB -0.271 29.537 29.700 0.181 0.000 0.740 52 E HN 0.417 nan 8.360 nan 0.000 0.454 53 Y N 0.657 120.957 120.300 -0.000 0.000 2.133 53 Y HA -0.014 4.526 4.550 -0.017 0.000 0.287 53 Y C 2.236 178.099 175.900 -0.062 0.000 1.134 53 Y CA 1.987 60.059 58.100 -0.048 0.000 1.133 53 Y CB -0.893 37.547 38.460 -0.032 0.000 0.987 53 Y HN 0.100 nan 8.280 nan 0.000 0.502 54 G N -0.123 108.644 108.800 -0.055 0.000 2.422 54 G HA2 -0.226 3.725 3.960 -0.016 0.000 0.218 54 G HA3 -0.226 3.725 3.960 -0.016 0.000 0.218 54 G C 1.813 176.655 174.900 -0.096 0.000 1.146 54 G CA 0.749 45.769 45.100 -0.133 0.000 0.769 54 G HN 0.364 nan 8.290 nan 0.000 0.547 55 R N -0.819 119.667 120.500 -0.023 0.000 2.075 55 R HA 0.069 4.399 4.340 -0.016 0.000 0.232 55 R C 2.420 178.708 176.300 -0.020 0.000 1.126 55 R CA 0.787 56.887 56.100 -0.000 0.000 0.963 55 R CB -0.449 29.871 30.300 0.033 0.000 0.858 55 R HN 0.325 nan 8.270 nan 0.000 0.435 56 L N 1.055 122.247 121.223 -0.052 0.000 2.046 56 L HA -0.126 4.204 4.340 -0.016 0.000 0.208 56 L C 1.907 178.672 176.870 -0.176 0.000 1.077 56 L CA 1.597 56.398 54.840 -0.066 0.000 0.747 56 L CB -0.323 41.671 42.059 -0.108 0.000 0.896 56 L HN 0.142 nan 8.230 nan 0.000 0.432 57 L N -0.960 120.027 121.223 -0.393 0.000 2.017 57 L HA -0.194 4.136 4.340 -0.016 0.000 0.208 57 L C 2.628 179.185 176.870 -0.522 0.000 1.073 57 L CA 1.276 55.676 54.840 -0.733 0.000 0.745 57 L CB -0.916 40.354 42.059 -1.315 0.000 0.894 57 L HN 0.341 nan 8.230 nan 0.000 0.432 58 A N -1.244 121.435 122.820 -0.236 0.000 1.930 58 A HA -0.263 4.047 4.320 -0.016 0.000 0.217 58 A C 2.241 179.860 177.584 0.058 0.000 1.175 58 A CA 1.560 53.596 52.037 -0.002 0.000 0.627 58 A CB -0.932 18.114 19.000 0.077 0.000 0.815 58 A HN 0.549 nan 8.150 nan 0.000 0.443 59 H N -0.716 118.321 119.070 -0.055 0.000 2.293 59 H HA -0.102 4.444 4.556 -0.016 0.000 0.300 59 H C 2.074 177.393 175.328 -0.015 0.000 1.082 59 H CA 1.890 57.927 56.048 -0.018 0.000 1.308 59 H CB -0.174 29.579 29.762 -0.014 0.000 1.375 59 H HN 0.441 nan 8.280 nan 0.000 0.495 60 M N 0.487 119.964 119.600 -0.206 0.000 2.144 60 M HA -0.242 4.229 4.480 -0.016 0.000 0.260 60 M C 2.651 178.896 176.300 -0.092 0.000 1.067 60 M CA 1.780 56.948 55.300 -0.219 0.000 1.095 60 M CB -0.291 32.214 32.600 -0.159 0.000 1.365 60 M HN 0.450 nan 8.290 nan 0.000 0.406 61 Q N 0.689 120.477 119.800 -0.020 0.000 2.046 61 Q HA -0.210 4.120 4.340 -0.016 0.000 0.200 61 Q C 1.641 177.688 176.000 0.079 0.000 0.975 61 Q CA 1.619 57.491 55.803 0.116 0.000 0.836 61 Q CB -0.011 28.894 28.738 0.278 0.000 0.896 61 Q HN 0.539 nan 8.270 nan 0.000 0.428 62 E N 0.335 120.568 120.200 0.056 0.000 2.086 62 E HA -0.227 4.114 4.350 -0.016 0.000 0.200 62 E C 1.762 178.377 176.600 0.025 0.000 1.012 62 E CA 1.496 57.932 56.400 0.060 0.000 0.812 62 E CB -0.013 29.745 29.700 0.097 0.000 0.743 62 E HN 0.451 nan 8.360 nan 0.000 0.453 63 E N -1.094 119.080 120.200 -0.044 0.000 2.481 63 E HA 0.001 4.341 4.350 -0.016 0.000 0.195 63 E C 1.012 177.608 176.600 -0.007 0.000 1.047 63 E CA 0.394 56.761 56.400 -0.054 0.000 0.867 63 E CB 0.573 30.170 29.700 -0.172 0.000 0.858 63 E HN 0.420 nan 8.360 nan 0.000 0.513 64 G N 0.784 109.598 108.800 0.023 0.000 2.157 64 G HA2 -0.286 3.664 3.960 -0.016 0.000 0.248 64 G HA3 -0.286 3.664 3.960 -0.016 0.000 0.248 64 G C 1.057 176.004 174.900 0.079 0.000 0.979 64 G CA 0.409 45.543 45.100 0.058 0.000 0.650 64 G HN 0.229 nan 8.290 nan 0.000 0.529 65 V N 0.914 120.863 119.914 0.059 0.000 2.548 65 V HA 0.230 4.341 4.120 -0.016 0.000 0.249 65 V C 1.555 177.755 176.094 0.178 0.000 1.055 65 V CA 2.066 64.426 62.300 0.100 0.000 1.065 65 V CB -0.395 31.444 31.823 0.027 0.000 0.681 65 V HN 0.810 nan 8.190 nan 0.000 0.462 66 I N -2.641 118.032 120.570 0.171 0.000 3.074 66 I HA 0.653 4.813 4.170 -0.016 0.000 0.310 66 I C -0.627 175.665 176.117 0.290 0.000 1.153 66 I CA -1.200 60.258 61.300 0.263 0.000 0.993 66 I CB 2.386 40.557 38.000 0.284 0.000 1.237 66 I HN -0.187 nan 8.210 nan 0.000 0.443 67 R N 1.961 122.663 120.500 0.337 0.000 2.711 67 R HA 0.478 4.808 4.340 -0.016 0.000 0.284 67 R C -0.890 175.604 176.300 0.325 0.000 0.968 67 R CA -1.014 55.257 56.100 0.285 0.000 0.924 67 R CB 2.477 32.881 30.300 0.173 0.000 1.162 67 R HN 0.561 nan 8.270 nan 0.000 0.465 68 K N 2.270 122.740 120.400 0.116 0.000 2.298 68 K HA 0.208 4.518 4.320 -0.016 0.000 0.280 68 K C -0.660 175.814 176.600 -0.210 0.000 1.032 68 K CA -0.225 55.844 56.287 -0.362 0.000 0.958 68 K CB 0.596 32.751 32.500 -0.576 0.000 0.978 68 K HN 0.416 nan 8.250 nan 0.000 0.472 69 L N 6.630 127.713 121.223 -0.233 0.000 2.302 69 L HA 0.173 4.503 4.340 -0.016 0.000 0.285 69 L C 1.289 178.030 176.870 -0.214 0.000 1.090 69 L CA -0.231 54.532 54.840 -0.129 0.000 0.866 69 L CB 0.693 42.774 42.059 0.036 0.000 1.244 69 L HN 0.731 nan 8.230 nan 0.000 0.435 70 K N 1.850 122.120 120.400 -0.216 0.000 2.362 70 K HA -0.164 4.146 4.320 -0.016 0.000 0.200 70 K C 1.642 178.090 176.600 -0.254 0.000 1.046 70 K CA 0.968 57.130 56.287 -0.209 0.000 0.952 70 K CB 0.086 32.494 32.500 -0.155 0.000 0.753 70 K HN 0.393 nan 8.250 nan 0.000 0.466 71 K N -0.052 120.095 120.400 -0.422 0.000 2.288 71 K HA -0.043 4.267 4.320 -0.016 0.000 0.201 71 K C -0.285 175.999 176.600 -0.527 0.000 1.048 71 K CA 0.732 56.672 56.287 -0.578 0.000 0.956 71 K CB 0.136 32.096 32.500 -0.900 0.000 0.746 71 K HN 0.118 nan 8.250 nan 0.000 0.461 72 Y N -0.277 119.987 120.300 -0.059 0.000 2.654 72 Y HA 0.236 4.776 4.550 -0.016 0.000 0.327 72 Y C -0.330 175.543 175.900 -0.045 0.000 1.122 72 Y CA -2.196 55.887 58.100 -0.029 0.000 1.227 72 Y CB 0.365 38.836 38.460 0.019 0.000 1.370 72 Y HN -0.146 nan 8.280 nan 0.000 0.528 73 D N 1.107 121.609 120.400 0.169 0.000 2.380 73 D HA 0.073 4.703 4.640 -0.016 0.000 0.230 73 D C -0.048 176.297 176.300 0.075 0.000 1.154 73 D CA 0.133 54.183 54.000 0.082 0.000 0.859 73 D CB -0.344 40.508 40.800 0.086 0.000 1.045 73 D HN 0.656 nan 8.370 nan 0.000 0.495 74 N N 3.066 121.763 118.700 -0.005 0.000 2.727 74 N HA -0.206 4.524 4.740 -0.016 0.000 0.251 74 N C -1.190 174.331 175.510 0.019 0.000 1.040 74 N CA 0.133 53.190 53.050 0.012 0.000 0.712 74 N CB -1.048 37.549 38.487 0.185 0.000 0.912 74 N HN 0.313 nan 8.380 nan 0.000 0.545 75 C N 0.396 119.588 119.300 -0.180 0.000 2.529 75 C HA 0.744 5.195 4.460 -0.016 0.000 0.329 75 C C -0.186 174.634 174.990 -0.283 0.000 1.194 75 C CA -0.531 58.514 59.018 0.044 0.000 1.779 75 C CB 0.670 28.622 27.740 0.353 0.000 2.322 75 C HN 0.511 nan 8.230 nan 0.000 0.500 76 W N 1.421 122.911 121.300 0.316 0.000 3.031 76 W HA 0.710 5.360 4.660 -0.016 0.000 0.337 76 W C -0.929 175.804 176.519 0.357 0.000 1.187 76 W CA -0.700 56.802 57.345 0.261 0.000 1.166 76 W CB 1.077 30.639 29.460 0.170 0.000 1.437 76 W HN 0.361 nan 8.180 nan 0.000 0.551 77 L N 2.487 124.028 121.223 0.529 0.000 2.409 77 L HA 0.908 5.239 4.340 -0.016 0.000 0.272 77 L C -0.873 176.226 176.870 0.383 0.000 0.980 77 L CA -0.783 54.320 54.840 0.438 0.000 0.826 77 L CB 1.317 43.562 42.059 0.310 0.000 1.268 77 L HN 0.521 nan 8.230 nan 0.000 0.407 78 A N 6.005 129.051 122.820 0.378 0.000 2.330 78 A HA 0.820 5.130 4.320 -0.016 0.000 0.327 78 A C -1.315 176.378 177.584 0.181 0.000 1.155 78 A CA -0.534 51.689 52.037 0.311 0.000 0.803 78 A CB 0.830 20.074 19.000 0.407 0.000 1.208 78 A HN 0.712 nan 8.150 nan 0.000 0.477 79 L N 2.705 124.008 121.223 0.132 0.000 2.313 79 L HA 0.516 4.846 4.340 -0.016 0.000 0.283 79 L C 0.742 177.557 176.870 -0.092 0.000 1.013 79 L CA -0.611 54.274 54.840 0.075 0.000 0.816 79 L CB 1.999 44.129 42.059 0.118 0.000 1.236 79 L HN 0.918 nan 8.230 nan 0.000 0.419 80 T N -2.250 112.110 114.554 -0.323 0.000 2.897 80 T HA 0.211 4.552 4.350 -0.016 0.000 0.278 80 T C -0.083 174.428 174.700 -0.316 0.000 0.981 80 T CA -0.849 60.731 62.100 -0.866 0.000 0.973 80 T CB 1.706 69.676 68.868 -1.497 0.000 1.092 80 T HN 0.481 nan 8.240 nan 0.000 0.543 81 D N 1.762 122.019 120.400 -0.238 0.000 2.458 81 D HA 0.086 4.716 4.640 -0.016 0.000 0.243 81 D C -1.155 175.123 176.300 -0.038 0.000 1.146 81 D CA -1.865 52.136 54.000 0.001 0.000 0.877 81 D CB 1.284 42.200 40.800 0.195 0.000 1.176 81 D HN 0.303 nan 8.370 nan 0.000 0.461 82 P HA -0.061 nan 4.420 nan 0.000 0.234 82 P C 0.789 178.118 177.300 0.048 0.000 1.167 82 P CA 0.557 63.717 63.100 0.101 0.000 0.763 82 P CB 0.254 32.005 31.700 0.085 0.000 0.835 83 R N -0.346 120.174 120.500 0.033 0.000 2.307 83 R HA 0.027 4.357 4.340 -0.016 0.000 0.199 83 R C 0.275 176.582 176.300 0.012 0.000 1.000 83 R CA 0.499 56.618 56.100 0.033 0.000 1.023 83 R CB -0.143 30.190 30.300 0.055 0.000 0.908 83 R HN 0.086 nan 8.270 nan 0.000 0.473 84 D N 0.090 120.474 120.400 -0.026 0.000 2.400 84 D HA 0.075 4.705 4.640 -0.016 0.000 0.272 84 D C 0.176 176.304 176.300 -0.286 0.000 1.220 84 D CA -0.309 53.680 54.000 -0.018 0.000 0.897 84 D CB 1.258 42.214 40.800 0.260 0.000 1.134 84 D HN -0.047 nan 8.370 nan 0.000 0.507 85 V N 0.288 119.868 119.914 -0.556 0.000 3.382 85 V HA 0.865 4.975 4.120 -0.016 0.000 0.296 85 V C 0.302 175.480 176.094 -1.526 0.000 1.529 85 V CA 0.284 61.911 62.300 -1.122 0.000 1.048 85 V CB -0.038 31.151 31.823 -1.057 0.000 0.878 85 V HN 0.437 nan 8.190 nan 0.000 0.442 86 A N 0.287 122.512 122.820 -0.992 0.000 2.599 86 A HA 0.680 4.990 4.320 -0.016 0.000 0.294 86 A C -0.385 177.184 177.584 -0.025 0.000 1.055 86 A CA -0.809 50.960 52.037 -0.447 0.000 0.683 86 A CB 1.176 20.058 19.000 -0.197 0.000 1.278 86 A HN 0.354 nan 8.150 nan 0.000 0.412 87 R N 0.826 121.438 120.500 0.186 0.000 2.537 87 R HA 0.222 4.552 4.340 -0.016 0.000 0.281 87 R C -0.950 175.423 176.300 0.121 0.000 0.988 87 R CA 0.640 56.862 56.100 0.205 0.000 1.077 87 R CB -0.037 30.413 30.300 0.250 0.000 0.932 87 R HN 0.537 nan 8.270 nan 0.000 0.409 88 I N 4.820 125.464 120.570 0.124 0.000 2.428 88 I HA 0.029 4.190 4.170 -0.016 0.000 0.279 88 I C 1.064 177.235 176.117 0.091 0.000 1.040 88 I CA -0.220 61.133 61.300 0.089 0.000 1.171 88 I CB 1.585 39.638 38.000 0.088 0.000 1.312 88 I HN 0.836 nan 8.210 nan 0.000 0.470 89 E N 3.217 123.452 120.200 0.059 0.000 2.160 89 E HA -0.212 4.128 4.350 -0.016 0.000 0.195 89 E C 1.877 178.510 176.600 0.056 0.000 0.991 89 E CA 1.790 58.214 56.400 0.041 0.000 0.810 89 E CB 0.345 30.037 29.700 -0.014 0.000 0.742 89 E HN 0.734 nan 8.360 nan 0.000 0.466 90 S N -0.446 115.286 115.700 0.055 0.000 2.555 90 S HA -0.003 4.457 4.470 -0.016 0.000 0.230 90 S C 1.225 175.873 174.600 0.079 0.000 0.978 90 S CA 0.369 58.604 58.200 0.059 0.000 0.934 90 S CB 0.158 63.388 63.200 0.050 0.000 0.766 90 S HN 0.088 nan 8.310 nan 0.000 0.533 91 K N 1.266 121.725 120.400 0.099 0.000 2.478 91 K HA 0.270 4.580 4.320 -0.016 0.000 0.205 91 K C -0.502 176.190 176.600 0.154 0.000 1.033 91 K CA 0.064 56.426 56.287 0.124 0.000 1.091 91 K CB 0.878 33.458 32.500 0.133 0.000 0.844 91 K HN 0.263 nan 8.250 nan 0.000 0.507 92 T N 1.815 116.459 114.554 0.150 0.000 2.779 92 T HA 0.464 4.804 4.350 -0.016 0.000 0.280 92 T C -0.168 174.641 174.700 0.182 0.000 0.987 92 T CA -0.649 61.570 62.100 0.198 0.000 0.966 92 T CB 1.677 70.666 68.868 0.201 0.000 0.933 92 T HN 0.030 nan 8.240 nan 0.000 0.442 93 V N 1.122 121.170 119.914 0.224 0.000 3.114 93 V HA 0.761 4.872 4.120 -0.016 0.000 0.308 93 V C -1.152 175.066 176.094 0.207 0.000 1.168 93 V CA -1.218 61.180 62.300 0.163 0.000 1.015 93 V CB 1.995 33.875 31.823 0.094 0.000 1.050 93 V HN 0.829 nan 8.190 nan 0.000 0.433 94 I N 2.628 123.271 120.570 0.123 0.000 2.465 94 I HA 0.522 4.683 4.170 -0.016 0.000 0.291 94 I C -1.250 174.885 176.117 0.030 0.000 1.014 94 I CA -0.626 60.741 61.300 0.111 0.000 1.093 94 I CB 2.078 40.152 38.000 0.123 0.000 1.267 94 I HN 0.498 nan 8.210 nan 0.000 0.431 95 I N 5.585 126.123 120.570 -0.054 0.000 2.321 95 I HA 0.411 4.571 4.170 -0.016 0.000 0.291 95 I C 0.314 176.463 176.117 0.052 0.000 0.998 95 I CA 0.134 61.357 61.300 -0.128 0.000 1.227 95 I CB 1.639 39.486 38.000 -0.254 0.000 1.368 95 I HN 0.606 nan 8.210 nan 0.000 0.466 96 T N 1.063 115.767 114.554 0.250 0.000 2.864 96 T HA 0.303 4.643 4.350 -0.016 0.000 0.299 96 T C 0.407 175.345 174.700 0.397 0.000 1.166 96 T CA -0.740 61.534 62.100 0.290 0.000 1.007 96 T CB 1.557 70.590 68.868 0.275 0.000 1.219 96 T HN 0.566 nan 8.240 nan 0.000 0.506 97 Q N -0.008 119.927 119.800 0.225 0.000 2.084 97 Q HA -0.065 4.266 4.340 -0.016 0.000 0.202 97 Q C -0.142 176.000 176.000 0.236 0.000 0.978 97 Q CA 1.269 57.194 55.803 0.203 0.000 0.844 97 Q CB 0.200 28.999 28.738 0.100 0.000 0.898 97 Q HN 0.615 nan 8.270 nan 0.000 0.426 98 E N 0.154 120.429 120.200 0.125 0.000 2.187 98 E HA 0.033 4.373 4.350 -0.016 0.000 0.268 98 E C -0.346 176.042 176.600 -0.353 0.000 0.896 98 E CA -0.250 56.105 56.400 -0.076 0.000 0.766 98 E CB 1.677 31.327 29.700 -0.084 0.000 1.142 98 E HN 0.290 nan 8.360 nan 0.000 0.408 99 Q N 3.092 122.313 119.800 -0.965 0.000 2.096 99 Q HA -0.224 4.106 4.340 -0.016 0.000 0.204 99 Q C 1.764 177.376 176.000 -0.646 0.000 0.982 99 Q CA 2.065 56.929 55.803 -1.565 0.000 0.850 99 Q CB 0.104 27.827 28.738 -1.692 0.000 0.901 99 Q HN 0.469 nan 8.270 nan 0.000 0.422 100 R N -0.385 119.877 120.500 -0.396 0.000 2.237 100 R HA -0.106 4.224 4.340 -0.016 0.000 0.219 100 R C 0.897 177.121 176.300 -0.128 0.000 1.080 100 R CA 1.461 57.431 56.100 -0.217 0.000 0.995 100 R CB -0.141 30.064 30.300 -0.159 0.000 0.875 100 R HN 0.226 nan 8.270 nan 0.000 0.462 101 D N 0.500 120.834 120.400 -0.109 0.000 2.269 101 D HA -0.052 4.578 4.640 -0.016 0.000 0.208 101 D C 1.147 177.477 176.300 0.049 0.000 0.963 101 D CA 1.283 55.276 54.000 -0.011 0.000 0.864 101 D CB 0.177 40.982 40.800 0.008 0.000 0.936 101 D HN 0.278 nan 8.370 nan 0.000 0.505 102 T N -0.272 114.290 114.554 0.013 0.000 2.983 102 T HA 0.095 4.435 4.350 -0.016 0.000 0.250 102 T C 0.898 175.616 174.700 0.029 0.000 1.037 102 T CA 0.338 62.491 62.100 0.088 0.000 1.142 102 T CB 0.678 69.677 68.868 0.218 0.000 0.876 102 T HN 0.026 nan 8.240 nan 0.000 0.455 103 V N -0.870 119.019 119.914 -0.042 0.000 2.925 103 V HA 0.655 4.765 4.120 -0.016 0.000 0.311 103 V C -3.306 172.732 176.094 -0.094 0.000 1.104 103 V CA -3.318 58.946 62.300 -0.059 0.000 0.954 103 V CB 1.922 33.725 31.823 -0.034 0.000 1.022 103 V HN -0.143 nan 8.190 nan 0.000 0.427 104 P HA 0.250 nan 4.420 nan 0.000 0.269 104 P C -0.442 176.797 177.300 -0.103 0.000 1.209 104 P CA -0.096 62.948 63.100 -0.094 0.000 0.776 104 P CB 0.258 31.905 31.700 -0.087 0.000 0.876 105 I N 4.219 124.726 120.570 -0.105 0.000 2.421 105 I HA 0.149 4.309 4.170 -0.016 0.000 0.291 105 I C -1.970 174.094 176.117 -0.088 0.000 1.089 105 I CA -2.675 58.564 61.300 -0.101 0.000 1.354 105 I CB -0.472 37.468 38.000 -0.101 0.000 1.413 105 I HN 0.166 nan 8.210 nan 0.000 0.513 106 P HA 0.178 nan 4.420 nan 0.000 0.274 106 P C 0.793 178.048 177.300 -0.075 0.000 1.237 106 P CA -0.498 62.547 63.100 -0.093 0.000 0.793 106 P CB 1.248 32.889 31.700 -0.098 0.000 0.977 107 K N 0.918 121.272 120.400 -0.076 0.000 2.001 107 K HA -0.108 4.203 4.320 -0.016 0.000 0.208 107 K C 1.368 177.939 176.600 -0.048 0.000 1.048 107 K CA 2.254 58.507 56.287 -0.058 0.000 0.932 107 K CB -0.123 32.343 32.500 -0.055 0.000 0.715 107 K HN 0.561 nan 8.250 nan 0.000 0.437 108 S N -1.848 113.821 115.700 -0.052 0.000 2.670 108 S HA 0.262 4.722 4.470 -0.016 0.000 0.241 108 S C 0.747 175.326 174.600 -0.036 0.000 1.077 108 S CA -0.198 57.979 58.200 -0.038 0.000 0.899 108 S CB 0.938 64.118 63.200 -0.034 0.000 0.835 108 S HN 0.302 nan 8.310 nan 0.000 0.481 109 G N 0.867 109.638 108.800 -0.048 0.000 2.887 109 G HA2 0.588 4.538 3.960 -0.016 0.000 0.277 109 G HA3 0.588 4.538 3.960 -0.016 0.000 0.277 109 G C -1.293 173.584 174.900 -0.037 0.000 1.346 109 G CA -0.758 44.319 45.100 -0.039 0.000 1.058 109 G HN 0.285 nan 8.290 nan 0.000 0.535 110 Q N -0.130 119.655 119.800 -0.025 0.000 2.259 110 Q HA 0.476 4.806 4.340 -0.016 0.000 0.249 110 Q C 0.389 176.371 176.000 -0.031 0.000 0.914 110 Q CA -0.219 55.576 55.803 -0.014 0.000 0.904 110 Q CB 1.232 29.974 28.738 0.006 0.000 1.213 110 Q HN 0.477 nan 8.270 nan 0.000 0.428 111 S N 2.666 118.350 115.700 -0.027 0.000 2.533 111 S HA 0.051 4.511 4.470 -0.016 0.000 0.282 111 S C -0.085 174.503 174.600 -0.020 0.000 1.304 111 S CA -0.205 57.969 58.200 -0.045 0.000 1.063 111 S CB 0.337 63.518 63.200 -0.032 0.000 0.881 111 S HN 0.676 nan 8.310 nan 0.000 0.493 112 Q N 4.198 123.978 119.800 -0.034 0.000 2.175 112 Q HA 0.290 4.620 4.340 -0.016 0.000 0.225 112 Q C 0.345 176.351 176.000 0.009 0.000 0.837 112 Q CA 0.092 55.900 55.803 0.008 0.000 1.032 112 Q CB 0.283 29.053 28.738 0.054 0.000 1.137 112 Q HN 0.699 nan 8.270 nan 0.000 0.483 113 L N -0.622 120.593 121.223 -0.014 0.000 2.769 113 L HA 0.430 4.760 4.340 -0.016 0.000 0.240 113 L C 0.631 177.536 176.870 0.058 0.000 1.163 113 L CA -0.182 54.661 54.840 0.004 0.000 0.962 113 L CB 0.678 42.674 42.059 -0.106 0.000 1.258 113 L HN 0.166 nan 8.230 nan 0.000 0.513 114 G N 0.267 109.092 108.800 0.042 0.000 2.321 114 G HA2 0.279 4.230 3.960 -0.016 0.000 0.298 114 G HA3 0.279 4.230 3.960 -0.016 0.000 0.298 114 G C -1.451 173.497 174.900 0.081 0.000 1.385 114 G CA -0.972 44.166 45.100 0.063 0.000 0.856 114 G HN 0.016 nan 8.290 nan 0.000 0.584 115 R N -0.314 120.254 120.500 0.113 0.000 2.545 115 R HA 0.278 4.609 4.340 -0.016 0.000 0.289 115 R C -1.197 175.223 176.300 0.200 0.000 1.327 115 R CA -0.574 55.610 56.100 0.140 0.000 1.040 115 R CB 1.966 32.327 30.300 0.101 0.000 1.176 115 R HN 0.572 nan 8.270 nan 0.000 0.518 116 W N 5.428 126.750 121.300 0.037 0.000 2.251 116 W HA 0.397 5.048 4.660 -0.017 0.000 0.329 116 W C -0.585 175.967 176.519 0.056 0.000 1.234 116 W CA -0.459 56.910 57.345 0.041 0.000 1.228 116 W CB 0.919 30.396 29.460 0.029 0.000 1.135 116 W HN 0.389 nan 8.180 nan 0.000 0.576 117 M N 6.141 125.305 119.600 -0.726 0.000 2.393 117 M HA 0.313 4.783 4.480 -0.016 0.000 0.299 117 M C -0.150 175.379 176.300 -1.284 0.000 1.103 117 M CA -0.584 54.239 55.300 -0.794 0.000 0.910 117 M CB 1.589 34.028 32.600 -0.270 0.000 1.659 117 M HN 0.560 nan 8.290 nan 0.000 0.445 118 S N 2.694 117.655 115.700 -1.231 0.000 2.584 118 S HA 0.143 4.603 4.470 -0.016 0.000 0.270 118 S C 0.553 174.986 174.600 -0.278 0.000 1.346 118 S CA -0.112 57.613 58.200 -0.791 0.000 1.018 118 S CB 0.775 63.744 63.200 -0.386 0.000 0.899 118 S HN 0.877 nan 8.310 nan 0.000 0.542 119 E N 1.238 121.380 120.200 -0.096 0.000 2.085 119 E HA -0.246 4.094 4.350 -0.016 0.000 0.194 119 E C 2.115 178.736 176.600 0.034 0.000 0.994 119 E CA 1.731 58.137 56.400 0.009 0.000 0.801 119 E CB -0.220 29.500 29.700 0.034 0.000 0.743 119 E HN 0.978 nan 8.360 nan 0.000 0.453 120 E N 1.163 121.366 120.200 0.005 0.000 2.072 120 E HA -0.218 4.122 4.350 -0.016 0.000 0.191 120 E C 1.365 177.961 176.600 -0.008 0.000 0.985 120 E CA 1.419 57.822 56.400 0.005 0.000 0.801 120 E CB -0.112 29.594 29.700 0.010 0.000 0.750 120 E HN 0.077 nan 8.360 nan 0.000 0.452 121 D N 0.218 120.601 120.400 -0.028 0.000 2.117 121 D HA -0.128 4.502 4.640 -0.016 0.000 0.197 121 D C 1.552 177.855 176.300 0.004 0.000 0.987 121 D CA 0.825 54.808 54.000 -0.028 0.000 0.829 121 D CB -0.367 40.395 40.800 -0.064 0.000 0.961 121 D HN 0.218 nan 8.370 nan 0.000 0.460 122 F N 1.618 121.517 119.950 -0.085 0.000 2.186 122 F HA -0.095 4.422 4.527 -0.016 0.000 0.299 122 F C 2.229 178.038 175.800 0.016 0.000 1.090 122 F CA 1.343 59.321 58.000 -0.038 0.000 1.307 122 F CB -0.091 38.868 39.000 -0.068 0.000 1.019 122 F HN -0.096 nan 8.300 nan 0.000 0.489 123 E N 0.333 120.472 120.200 -0.102 0.000 2.058 123 E HA -0.256 4.085 4.350 -0.016 0.000 0.194 123 E C 2.169 178.691 176.600 -0.130 0.000 0.997 123 E CA 1.652 57.967 56.400 -0.142 0.000 0.801 123 E CB -0.099 29.580 29.700 -0.035 0.000 0.746 123 E HN 0.420 nan 8.360 nan 0.000 0.450 124 K N -0.045 120.295 120.400 -0.100 0.000 2.057 124 K HA -0.131 4.180 4.320 -0.016 0.000 0.207 124 K C 2.176 178.699 176.600 -0.128 0.000 1.049 124 K CA 1.065 57.302 56.287 -0.083 0.000 0.931 124 K CB -0.148 32.318 32.500 -0.056 0.000 0.714 124 K HN 0.150 nan 8.250 nan 0.000 0.440 125 A N 1.078 123.789 122.820 -0.182 0.000 1.902 125 A HA -0.174 4.136 4.320 -0.016 0.000 0.217 125 A C 2.001 179.426 177.584 -0.265 0.000 1.181 125 A CA 1.151 53.067 52.037 -0.201 0.000 0.623 125 A CB -0.693 18.219 19.000 -0.147 0.000 0.818 125 A HN 0.348 nan 8.150 nan 0.000 0.443 126 F N 1.557 121.153 119.950 -0.589 0.000 2.102 126 F HA -0.203 4.314 4.527 -0.016 0.000 0.298 126 F C 1.912 177.593 175.800 -0.198 0.000 1.105 126 F CA 2.074 59.816 58.000 -0.429 0.000 1.239 126 F CB -0.201 38.403 39.000 -0.661 0.000 0.991 126 F HN 0.211 nan 8.300 nan 0.000 0.474 127 N N 0.550 119.212 118.700 -0.062 0.000 2.381 127 N HA -0.070 4.660 4.740 -0.016 0.000 0.182 127 N C 1.635 177.036 175.510 -0.181 0.000 1.025 127 N CA 1.127 54.121 53.050 -0.094 0.000 0.888 127 N CB -0.553 37.926 38.487 -0.014 0.000 0.965 127 N HN 0.401 nan 8.380 nan 0.000 0.438 128 A N -0.075 122.616 122.820 -0.216 0.000 2.251 128 A HA 0.162 4.472 4.320 -0.016 0.000 0.209 128 A C 1.973 179.343 177.584 -0.357 0.000 1.187 128 A CA 0.330 52.233 52.037 -0.223 0.000 0.823 128 A CB 0.167 19.062 19.000 -0.175 0.000 0.846 128 A HN 0.146 nan 8.150 nan 0.000 0.486 129 R N -2.732 117.437 120.500 -0.552 0.000 2.342 129 R HA 0.310 4.640 4.340 -0.016 0.000 0.179 129 R C 1.233 176.975 176.300 -0.931 0.000 0.989 129 R CA 0.446 55.898 56.100 -1.081 0.000 1.125 129 R CB -0.180 29.042 30.300 -1.797 0.000 1.211 129 R HN 0.385 nan 8.270 nan 0.000 0.568 130 F N 1.787 121.283 119.950 -0.758 0.000 2.293 130 F HA 0.121 4.638 4.527 -0.016 0.000 0.297 130 F C -1.391 174.230 175.800 -0.298 0.000 1.089 130 F CA -0.277 57.421 58.000 -0.503 0.000 1.377 130 F CB -0.742 37.767 39.000 -0.818 0.000 1.051 130 F HN -0.178 nan 8.300 nan 0.000 0.511 131 P HA 0.096 nan 4.420 nan 0.000 0.262 131 P C 0.670 177.945 177.300 -0.042 0.000 1.199 131 P CA 1.384 64.444 63.100 -0.066 0.000 0.763 131 P CB 0.273 31.930 31.700 -0.072 0.000 0.790 132 G N 2.974 111.769 108.800 -0.008 0.000 2.155 132 G HA2 -0.382 3.568 3.960 -0.016 0.000 0.257 132 G HA3 -0.382 3.568 3.960 -0.016 0.000 0.257 132 G C 1.089 175.986 174.900 -0.004 0.000 0.983 132 G CA 0.318 45.416 45.100 -0.003 0.000 0.676 132 G HN 0.690 nan 8.290 nan 0.000 0.528 133 C N -1.401 117.904 119.300 0.008 0.000 2.456 133 C HA 0.510 4.960 4.460 -0.016 0.000 0.279 133 C C 2.304 177.281 174.990 -0.021 0.000 1.427 133 C CA 1.226 60.249 59.018 0.008 0.000 1.778 133 C CB -0.631 27.146 27.740 0.063 0.000 1.842 133 C HN 0.480 nan 8.230 nan 0.000 0.531 134 M N 0.270 119.865 119.600 -0.007 0.000 2.419 134 M HA 0.206 4.676 4.480 -0.016 0.000 0.252 134 M C 0.422 176.708 176.300 -0.024 0.000 1.143 134 M CA -0.184 55.103 55.300 -0.021 0.000 0.985 134 M CB -0.102 32.493 32.600 -0.008 0.000 1.489 134 M HN 0.070 nan 8.290 nan 0.000 0.484 135 K N 1.291 121.679 120.400 -0.021 0.000 2.511 135 K HA 0.131 4.441 4.320 -0.016 0.000 0.280 135 K C 1.118 177.693 176.600 -0.042 0.000 1.008 135 K CA 1.551 57.822 56.287 -0.028 0.000 1.050 135 K CB 0.016 32.502 32.500 -0.024 0.000 0.889 135 K HN 0.440 nan 8.250 nan 0.000 0.484 136 G N 3.140 111.902 108.800 -0.063 0.000 2.179 136 G HA2 -0.294 3.657 3.960 -0.016 0.000 0.260 136 G HA3 -0.294 3.657 3.960 -0.016 0.000 0.260 136 G C -0.023 174.846 174.900 -0.052 0.000 0.977 136 G CA 0.457 45.517 45.100 -0.067 0.000 0.641 136 G HN 0.596 nan 8.290 nan 0.000 0.533 137 R N -0.496 119.976 120.500 -0.046 0.000 2.919 137 R HA 0.636 4.966 4.340 -0.016 0.000 0.260 137 R C -0.579 175.710 176.300 -0.020 0.000 1.067 137 R CA -0.545 55.550 56.100 -0.008 0.000 1.003 137 R CB 1.069 31.368 30.300 -0.002 0.000 1.192 137 R HN 0.103 nan 8.270 nan 0.000 0.488 138 T N 2.128 116.676 114.554 -0.010 0.000 2.817 138 T HA 0.207 4.547 4.350 -0.016 0.000 0.293 138 T C 0.034 174.595 174.700 -0.232 0.000 0.964 138 T CA -0.234 61.778 62.100 -0.146 0.000 1.085 138 T CB 0.628 69.268 68.868 -0.380 0.000 0.921 138 T HN 0.323 nan 8.240 nan 0.000 0.502 139 M N 4.975 124.469 119.600 -0.176 0.000 2.077 139 M HA 0.341 4.812 4.480 -0.016 0.000 0.348 139 M C -1.469 174.721 176.300 -0.182 0.000 1.252 139 M CA -0.569 54.664 55.300 -0.111 0.000 1.096 139 M CB 0.093 32.650 32.600 -0.071 0.000 1.568 139 M HN 0.568 nan 8.290 nan 0.000 0.456 140 Y N 3.733 124.077 120.300 0.074 0.000 2.304 140 Y HA 0.405 4.946 4.550 -0.016 0.000 0.328 140 Y C -0.020 175.938 175.900 0.097 0.000 1.123 140 Y CA -0.590 57.563 58.100 0.090 0.000 1.218 140 Y CB 1.033 39.508 38.460 0.025 0.000 1.207 140 Y HN 0.354 nan 8.280 nan 0.000 0.495 141 V N 5.744 125.811 119.914 0.255 0.000 2.328 141 V HA 0.317 4.427 4.120 -0.016 0.000 0.278 141 V C -0.191 176.034 176.094 0.219 0.000 1.021 141 V CA -0.756 61.659 62.300 0.191 0.000 0.838 141 V CB 0.691 32.583 31.823 0.116 0.000 0.999 141 V HN 0.577 nan 8.190 nan 0.000 0.447 142 I N 7.704 128.415 120.570 0.236 0.000 2.337 142 I HA 0.364 4.524 4.170 -0.016 0.000 0.285 142 I C -2.543 173.763 176.117 0.315 0.000 1.041 142 I CA -1.918 59.525 61.300 0.238 0.000 1.199 142 I CB 1.957 40.072 38.000 0.191 0.000 1.370 142 I HN 0.408 nan 8.210 nan 0.000 0.470 143 P HA 0.306 nan 4.420 nan 0.000 0.293 143 P C -1.057 176.372 177.300 0.216 0.000 1.313 143 P CA -0.204 62.980 63.100 0.139 0.000 0.787 143 P CB 0.391 32.114 31.700 0.039 0.000 0.910 144 F N -0.125 119.858 119.950 0.056 0.000 2.588 144 F HA 0.756 5.273 4.527 -0.017 0.000 0.310 144 F C -0.630 175.200 175.800 0.051 0.000 1.082 144 F CA -1.351 56.670 58.000 0.036 0.000 0.929 144 F CB 1.401 40.419 39.000 0.028 0.000 1.254 144 F HN 0.137 nan 8.300 nan 0.000 0.455 145 S N 3.761 119.525 115.700 0.108 0.000 2.451 145 S HA 0.643 5.104 4.470 -0.016 0.000 0.301 145 S C -0.577 174.041 174.600 0.030 0.000 1.116 145 S CA -0.795 57.414 58.200 0.014 0.000 1.093 145 S CB 0.584 63.775 63.200 -0.015 0.000 1.017 145 S HN 0.614 nan 8.310 nan 0.000 0.482 146 M N 4.407 123.966 119.600 -0.069 0.000 2.069 146 M HA 0.475 4.945 4.480 -0.016 0.000 0.349 146 M C 0.671 176.780 176.300 -0.318 0.000 1.194 146 M CA 0.068 55.199 55.300 -0.282 0.000 1.081 146 M CB -0.371 31.890 32.600 -0.565 0.000 1.500 146 M HN 1.019 nan 8.290 nan 0.000 0.438 147 G N 5.457 114.079 108.800 -0.297 0.000 2.515 147 G HA2 -0.014 3.937 3.960 -0.016 0.000 0.686 147 G HA3 -0.014 3.937 3.960 -0.016 0.000 0.686 147 G C -3.389 171.405 174.900 -0.177 0.000 1.274 147 G CA -1.416 43.541 45.100 -0.238 0.000 0.874 147 G HN 0.374 nan 8.290 nan 0.000 0.631 148 P HA 0.183 nan 4.420 nan 0.000 0.265 148 P C 1.347 178.563 177.300 -0.139 0.000 1.187 148 P CA -0.395 62.578 63.100 -0.212 0.000 0.766 148 P CB 0.678 32.230 31.700 -0.247 0.000 0.820 149 L N 4.709 125.858 121.223 -0.123 0.000 2.013 149 L HA -0.154 4.176 4.340 -0.016 0.000 0.212 149 L C 2.294 179.121 176.870 -0.071 0.000 1.073 149 L CA 2.752 57.543 54.840 -0.082 0.000 0.753 149 L CB -1.602 40.414 42.059 -0.071 0.000 0.890 149 L HN 0.544 nan 8.230 nan 0.000 0.432 150 G N -1.703 107.048 108.800 -0.082 0.000 2.450 150 G HA2 -0.250 3.700 3.960 -0.016 0.000 0.220 150 G HA3 -0.250 3.700 3.960 -0.016 0.000 0.220 150 G C 0.993 175.853 174.900 -0.066 0.000 1.130 150 G CA 0.716 45.774 45.100 -0.069 0.000 0.760 150 G HN 0.472 nan 8.290 nan 0.000 0.557 151 S N 0.908 116.561 115.700 -0.079 0.000 2.549 151 S HA 0.220 4.681 4.470 -0.016 0.000 0.286 151 S C -0.914 173.644 174.600 -0.069 0.000 1.314 151 S CA -0.930 57.222 58.200 -0.081 0.000 1.062 151 S CB 1.270 64.413 63.200 -0.095 0.000 0.865 151 S HN -0.018 nan 8.310 nan 0.000 0.498 152 P HA 0.000 nan 4.420 nan 0.000 0.222 152 P C 0.779 178.005 177.300 -0.124 0.000 1.147 152 P CA 0.940 63.988 63.100 -0.086 0.000 0.790 152 P CB 0.094 31.744 31.700 -0.084 0.000 0.780 153 L N -2.482 118.666 121.223 -0.125 0.000 2.529 153 L HA 0.206 4.537 4.340 -0.016 0.000 0.223 153 L C 1.202 178.060 176.870 -0.021 0.000 1.113 153 L CA -0.342 54.394 54.840 -0.173 0.000 0.861 153 L CB -0.546 41.432 42.059 -0.135 0.000 1.012 153 L HN -0.109 nan 8.230 nan 0.000 0.461 154 A N 0.769 123.600 122.820 0.017 0.000 2.332 154 A HA 0.480 4.791 4.320 -0.016 0.000 0.258 154 A C 0.007 177.701 177.584 0.184 0.000 1.087 154 A CA -0.039 52.066 52.037 0.113 0.000 0.802 154 A CB 0.524 19.526 19.000 0.002 0.000 1.042 154 A HN 0.028 nan 8.150 nan 0.000 0.489 155 K N 0.573 121.163 120.400 0.318 0.000 2.469 155 K HA 0.583 4.894 4.320 -0.016 0.000 0.254 155 K C -1.363 175.410 176.600 0.288 0.000 0.939 155 K CA -0.289 56.205 56.287 0.344 0.000 0.812 155 K CB 2.102 34.961 32.500 0.599 0.000 1.301 155 K HN 0.628 nan 8.250 nan 0.000 0.433 156 I N 0.589 121.293 120.570 0.224 0.000 2.460 156 I HA 0.488 4.648 4.170 -0.016 0.000 0.298 156 I C 0.542 176.682 176.117 0.040 0.000 0.989 156 I CA -0.578 60.753 61.300 0.052 0.000 1.173 156 I CB 2.132 40.135 38.000 0.004 0.000 1.338 156 I HN 0.645 nan 8.210 nan 0.000 0.456 157 G N 5.760 114.296 108.800 -0.439 0.000 2.569 157 G HA2 0.723 4.673 3.960 -0.016 0.000 0.300 157 G HA3 0.723 4.673 3.960 -0.016 0.000 0.300 157 G C -1.177 173.417 174.900 -0.511 0.000 1.269 157 G CA -0.413 44.363 45.100 -0.539 0.000 0.959 157 G HN 0.299 nan 8.290 nan 0.000 0.478 158 I N 0.822 121.402 120.570 0.016 0.000 2.418 158 I HA 0.359 4.519 4.170 -0.016 0.000 0.287 158 I C -0.359 176.094 176.117 0.561 0.000 1.008 158 I CA -0.684 60.760 61.300 0.240 0.000 1.104 158 I CB 1.595 39.693 38.000 0.163 0.000 1.264 158 I HN 0.647 nan 8.210 nan 0.000 0.438 159 E N 7.142 127.720 120.200 0.630 0.000 2.151 159 E HA 0.557 4.898 4.350 -0.016 0.000 0.275 159 E C -1.419 175.398 176.600 0.362 0.000 0.936 159 E CA -0.618 56.086 56.400 0.508 0.000 0.777 159 E CB 1.461 31.374 29.700 0.355 0.000 1.108 159 E HN 0.495 nan 8.360 nan 0.000 0.401 160 L N 3.727 125.141 121.223 0.318 0.000 2.289 160 L HA 0.504 4.834 4.340 -0.016 0.000 0.285 160 L C 0.226 177.239 176.870 0.238 0.000 1.049 160 L CA -0.496 54.453 54.840 0.183 0.000 0.804 160 L CB 1.653 43.706 42.059 -0.010 0.000 1.195 160 L HN 0.536 nan 8.230 nan 0.000 0.428 161 T N -0.595 114.105 114.554 0.244 0.000 2.894 161 T HA 0.263 4.603 4.350 -0.016 0.000 0.309 161 T C -0.511 174.355 174.700 0.276 0.000 1.208 161 T CA -0.620 61.661 62.100 0.301 0.000 1.016 161 T CB 1.573 70.652 68.868 0.351 0.000 1.192 161 T HN 0.735 nan 8.240 nan 0.000 0.491 162 D N 1.106 121.623 120.400 0.196 0.000 2.368 162 D HA 0.219 4.849 4.640 -0.016 0.000 0.218 162 D C 0.389 176.810 176.300 0.202 0.000 1.112 162 D CA -0.168 53.937 54.000 0.175 0.000 0.834 162 D CB 0.262 41.081 40.800 0.031 0.000 0.953 162 D HN 0.246 nan 8.370 nan 0.000 0.505 163 S N 0.790 116.605 115.700 0.191 0.000 2.498 163 S HA 0.400 4.861 4.470 -0.016 0.000 0.324 163 S C -1.941 172.614 174.600 -0.075 0.000 1.071 163 S CA -1.526 56.711 58.200 0.061 0.000 1.113 163 S CB 1.583 64.829 63.200 0.077 0.000 0.976 163 S HN -0.241 nan 8.310 nan 0.000 0.462 164 P HA -0.074 nan 4.420 nan 0.000 0.220 164 P C 0.979 178.164 177.300 -0.192 0.000 1.148 164 P CA 0.706 63.592 63.100 -0.356 0.000 0.803 164 P CB -0.109 31.459 31.700 -0.220 0.000 0.782 165 Y N 0.571 120.755 120.300 -0.193 0.000 2.207 165 Y HA -0.208 4.332 4.550 -0.016 0.000 0.287 165 Y C 1.996 177.819 175.900 -0.129 0.000 1.156 165 Y CA 1.371 59.399 58.100 -0.119 0.000 1.182 165 Y CB -0.894 37.520 38.460 -0.077 0.000 0.979 165 Y HN -0.278 nan 8.280 nan 0.000 0.521 166 V N -0.865 119.015 119.914 -0.058 0.000 2.358 166 V HA -0.290 3.821 4.120 -0.016 0.000 0.246 166 V C 2.340 178.288 176.094 -0.243 0.000 1.047 166 V CA 1.614 63.809 62.300 -0.174 0.000 1.035 166 V CB -0.763 30.991 31.823 -0.115 0.000 0.658 166 V HN 0.363 nan 8.190 nan 0.000 0.452 167 V N 0.500 120.263 119.914 -0.250 0.000 2.255 167 V HA -0.296 3.814 4.120 -0.016 0.000 0.247 167 V C 2.742 178.704 176.094 -0.220 0.000 1.051 167 V CA 2.217 64.363 62.300 -0.257 0.000 1.018 167 V CB -1.244 30.328 31.823 -0.420 0.000 0.641 167 V HN 0.561 nan 8.190 nan 0.000 0.445 168 A N -0.387 122.309 122.820 -0.207 0.000 1.908 168 A HA -0.216 4.094 4.320 -0.016 0.000 0.218 168 A C 2.467 179.947 177.584 -0.172 0.000 1.181 168 A CA 2.411 54.403 52.037 -0.075 0.000 0.627 168 A CB -0.711 18.251 19.000 -0.064 0.000 0.818 168 A HN 0.523 nan 8.150 nan 0.000 0.445 169 S N -0.573 114.929 115.700 -0.330 0.000 2.406 169 S HA -0.054 4.407 4.470 -0.016 0.000 0.228 169 S C 1.944 176.357 174.600 -0.312 0.000 1.020 169 S CA 1.316 59.302 58.200 -0.355 0.000 0.965 169 S CB -0.250 62.622 63.200 -0.546 0.000 0.798 169 S HN 0.460 nan 8.310 nan 0.000 0.488 170 M N 1.111 120.523 119.600 -0.313 0.000 2.296 170 M HA 0.018 4.488 4.480 -0.016 0.000 0.265 170 M C 2.150 178.299 176.300 -0.252 0.000 1.064 170 M CA 1.019 56.135 55.300 -0.308 0.000 1.109 170 M CB -0.955 31.454 32.600 -0.318 0.000 1.396 170 M HN 0.273 nan 8.290 nan 0.000 0.430 171 R N 0.530 120.880 120.500 -0.251 0.000 2.120 171 R HA -0.096 4.234 4.340 -0.016 0.000 0.234 171 R C 1.940 178.077 176.300 -0.273 0.000 1.123 171 R CA 1.200 57.132 56.100 -0.280 0.000 0.975 171 R CB -0.093 29.938 30.300 -0.449 0.000 0.866 171 R HN 0.325 nan 8.270 nan 0.000 0.446 172 I N -0.109 120.308 120.570 -0.255 0.000 2.333 172 I HA -0.194 3.967 4.170 -0.016 0.000 0.246 172 I C 1.936 177.950 176.117 -0.172 0.000 1.106 172 I CA 0.725 61.910 61.300 -0.191 0.000 1.411 172 I CB -0.017 37.904 38.000 -0.132 0.000 1.082 172 I HN 0.153 nan 8.210 nan 0.000 0.420 173 M N 0.150 119.633 119.600 -0.195 0.000 2.541 173 M HA 0.100 4.571 4.480 -0.016 0.000 0.252 173 M C 0.917 177.110 176.300 -0.179 0.000 1.125 173 M CA 0.661 55.845 55.300 -0.193 0.000 1.091 173 M CB -0.910 31.543 32.600 -0.244 0.000 1.420 173 M HN 0.328 nan 8.290 nan 0.000 0.486 174 T N -1.590 112.866 114.554 -0.164 0.000 2.838 174 T HA 0.658 4.998 4.350 -0.016 0.000 0.292 174 T C -0.554 174.114 174.700 -0.054 0.000 1.113 174 T CA -0.986 61.055 62.100 -0.098 0.000 1.008 174 T CB 2.189 71.002 68.868 -0.092 0.000 1.259 174 T HN 0.031 nan 8.240 nan 0.000 0.520 175 R N 0.988 121.486 120.500 -0.004 0.000 2.221 175 R HA 0.622 4.952 4.340 -0.016 0.000 0.327 175 R C -0.256 176.070 176.300 0.043 0.000 1.033 175 R CA -0.472 55.623 56.100 -0.008 0.000 0.887 175 R CB 0.949 31.233 30.300 -0.026 0.000 1.057 175 R HN 0.570 nan 8.270 nan 0.000 0.455 176 M N 2.223 121.832 119.600 0.014 0.000 2.393 176 M HA 0.631 5.101 4.480 -0.016 0.000 0.299 176 M C -0.252 176.064 176.300 0.027 0.000 1.103 176 M CA -0.066 55.263 55.300 0.049 0.000 0.910 176 M CB 1.943 34.539 32.600 -0.006 0.000 1.659 176 M HN 0.739 nan 8.290 nan 0.000 0.445 177 G N 2.378 111.209 108.800 0.050 0.000 2.280 177 G HA2 -0.121 3.829 3.960 -0.016 0.000 0.277 177 G HA3 -0.121 3.829 3.960 -0.016 0.000 0.277 177 G C 0.014 174.930 174.900 0.026 0.000 1.288 177 G CA -0.029 45.094 45.100 0.039 0.000 1.075 177 G HN 0.563 nan 8.290 nan 0.000 0.480 178 T N 1.125 115.689 114.554 0.018 0.000 2.788 178 T HA -0.089 4.251 4.350 -0.016 0.000 0.268 178 T C 2.861 177.559 174.700 -0.002 0.000 1.044 178 T CA 3.011 65.115 62.100 0.007 0.000 1.139 178 T CB -0.576 68.295 68.868 0.005 0.000 0.867 178 T HN 1.433 nan 8.240 nan 0.000 0.454 179 S N 1.318 117.016 115.700 -0.003 0.000 2.400 179 S HA -0.094 4.366 4.470 -0.016 0.000 0.232 179 S C 2.118 176.710 174.600 -0.014 0.000 1.025 179 S CA 0.902 59.095 58.200 -0.011 0.000 0.993 179 S CB -0.887 62.304 63.200 -0.015 0.000 0.808 179 S HN 0.333 nan 8.310 nan 0.000 0.478 180 V N 2.021 121.929 119.914 -0.009 0.000 2.379 180 V HA -0.048 4.063 4.120 -0.016 0.000 0.245 180 V C 2.531 178.607 176.094 -0.029 0.000 1.044 180 V CA 1.511 63.801 62.300 -0.016 0.000 1.036 180 V CB -0.838 30.985 31.823 -0.001 0.000 0.664 180 V HN 0.447 nan 8.190 nan 0.000 0.453 181 L N -0.225 120.980 121.223 -0.029 0.000 2.079 181 L HA -0.217 4.113 4.340 -0.016 0.000 0.210 181 L C 2.587 179.437 176.870 -0.033 0.000 1.081 181 L CA 1.732 56.546 54.840 -0.044 0.000 0.752 181 L CB -0.565 41.473 42.059 -0.035 0.000 0.896 181 L HN 0.413 nan 8.230 nan 0.000 0.433 182 E N -0.046 120.140 120.200 -0.022 0.000 2.072 182 E HA -0.188 4.152 4.350 -0.016 0.000 0.191 182 E C 2.315 178.905 176.600 -0.017 0.000 0.985 182 E CA 1.064 57.454 56.400 -0.017 0.000 0.801 182 E CB -0.165 29.526 29.700 -0.014 0.000 0.750 182 E HN 0.494 nan 8.360 nan 0.000 0.452 183 A N 1.219 124.027 122.820 -0.020 0.000 1.933 183 A HA -0.165 4.146 4.320 -0.016 0.000 0.218 183 A C 2.160 179.736 177.584 -0.013 0.000 1.175 183 A CA 1.000 53.026 52.037 -0.018 0.000 0.628 183 A CB -0.474 18.513 19.000 -0.022 0.000 0.814 183 A HN 0.224 nan 8.150 nan 0.000 0.444 184 L N -0.713 120.499 121.223 -0.019 0.000 2.027 184 L HA 0.155 4.485 4.340 -0.016 0.000 0.206 184 L C 1.769 178.641 176.870 0.003 0.000 1.074 184 L CA 2.000 56.834 54.840 -0.010 0.000 0.745 184 L CB -1.237 40.796 42.059 -0.044 0.000 0.898 184 L HN 0.734 nan 8.230 nan 0.000 0.433 185 G N -0.630 108.166 108.800 -0.007 0.000 2.634 185 G HA2 -0.414 3.537 3.960 -0.016 0.000 0.309 185 G HA3 -0.414 3.537 3.960 -0.016 0.000 0.309 185 G C 0.491 175.404 174.900 0.021 0.000 1.265 185 G CA 0.509 45.611 45.100 0.003 0.000 0.998 185 G HN 0.406 nan 8.290 nan 0.000 0.551 186 D N 2.303 122.721 120.400 0.031 0.000 2.370 186 D HA 0.361 4.991 4.640 -0.016 0.000 0.230 186 D C 1.388 177.728 176.300 0.068 0.000 1.143 186 D CA 0.893 54.924 54.000 0.052 0.000 0.834 186 D CB -0.381 40.441 40.800 0.037 0.000 0.944 186 D HN 0.674 nan 8.370 nan 0.000 0.504 187 G N 0.175 109.018 108.800 0.071 0.000 2.651 187 G HA2 0.120 4.071 3.960 -0.016 0.000 0.260 187 G HA3 0.120 4.071 3.960 -0.016 0.000 0.260 187 G C 0.279 175.258 174.900 0.132 0.000 1.216 187 G CA -0.482 44.663 45.100 0.075 0.000 0.913 187 G HN 0.011 nan 8.290 nan 0.000 0.535 188 E N -0.847 119.394 120.200 0.068 0.000 2.373 188 E HA 0.429 4.769 4.350 -0.016 0.000 0.263 188 E C -0.809 175.847 176.600 0.094 0.000 1.073 188 E CA 0.163 56.565 56.400 0.004 0.000 0.894 188 E CB 1.182 30.835 29.700 -0.078 0.000 1.008 188 E HN 0.380 nan 8.360 nan 0.000 0.420 189 F N -1.009 118.870 119.950 -0.119 0.000 2.645 189 F HA 0.482 4.999 4.527 -0.016 0.000 0.310 189 F C -1.080 174.571 175.800 -0.249 0.000 1.102 189 F CA -1.467 56.439 58.000 -0.157 0.000 0.952 189 F CB 0.615 39.522 39.000 -0.155 0.000 1.326 189 F HN 0.093 nan 8.300 nan 0.000 0.456 190 I N 2.414 122.867 120.570 -0.195 0.000 2.371 190 I HA 0.258 4.418 4.170 -0.016 0.000 0.290 190 I C -0.126 175.861 176.117 -0.217 0.000 1.028 190 I CA -0.665 60.398 61.300 -0.395 0.000 1.345 190 I CB 1.156 38.663 38.000 -0.823 0.000 1.407 190 I HN 0.644 nan 8.210 nan 0.000 0.501 191 K N 5.370 125.547 120.400 -0.371 0.000 2.276 191 K HA 0.394 4.704 4.320 -0.016 0.000 0.285 191 K C -1.020 175.537 176.600 -0.073 0.000 1.062 191 K CA -0.247 55.740 56.287 -0.500 0.000 0.918 191 K CB 0.733 32.731 32.500 -0.837 0.000 1.055 191 K HN 0.557 nan 8.250 nan 0.000 0.477 192 C N 4.335 123.790 119.300 0.259 0.000 2.340 192 C HA 0.469 4.920 4.460 -0.016 0.000 0.323 192 C C -0.816 174.475 174.990 0.501 0.000 1.260 192 C CA -1.088 58.149 59.018 0.366 0.000 1.464 192 C CB 0.023 28.015 27.740 0.421 0.000 2.156 192 C HN 0.675 nan 8.230 nan 0.000 0.476 193 L N 4.577 126.035 121.223 0.392 0.000 2.356 193 L HA 0.619 4.949 4.340 -0.016 0.000 0.277 193 L C -0.573 176.537 176.870 0.401 0.000 0.996 193 L CA 0.168 55.216 54.840 0.346 0.000 0.822 193 L CB 0.743 42.928 42.059 0.211 0.000 1.256 193 L HN 0.842 nan 8.230 nan 0.000 0.413 194 H N 3.366 122.617 119.070 0.300 0.000 2.679 194 H HA 0.637 5.183 4.556 -0.016 0.000 0.360 194 H C -1.863 173.626 175.328 0.269 0.000 1.105 194 H CA -0.368 55.857 56.048 0.294 0.000 1.196 194 H CB 2.064 31.934 29.762 0.181 0.000 1.636 194 H HN 0.670 nan 8.280 nan 0.000 0.531 195 S N 3.458 118.856 115.700 -0.503 0.000 2.547 195 S HA 0.198 4.658 4.470 -0.016 0.000 0.281 195 S C 1.112 175.142 174.600 -0.951 0.000 1.118 195 S CA -0.242 57.585 58.200 -0.621 0.000 0.947 195 S CB 1.195 64.226 63.200 -0.281 0.000 1.053 195 S HN 0.566 nan 8.310 nan 0.000 0.482 196 V N 2.208 121.705 119.914 -0.695 0.000 2.913 196 V HA 0.288 4.399 4.120 -0.016 0.000 0.260 196 V C 1.492 177.166 176.094 -0.698 0.000 1.098 196 V CA 1.238 63.213 62.300 -0.543 0.000 1.121 196 V CB -1.556 30.058 31.823 -0.348 0.000 0.714 196 V HN 1.900 nan 8.190 nan 0.000 0.487 197 G N -0.743 107.538 108.800 -0.865 0.000 2.182 197 G HA2 -0.237 3.713 3.960 -0.016 0.000 0.248 197 G HA3 -0.237 3.713 3.960 -0.016 0.000 0.248 197 G C -0.028 174.663 174.900 -0.348 0.000 1.042 197 G CA -0.010 44.515 45.100 -0.959 0.000 0.775 197 G HN 0.874 nan 8.290 nan 0.000 0.501 198 C N 1.883 121.035 119.300 -0.247 0.000 3.414 198 C HA 0.418 4.868 4.460 -0.016 0.000 0.208 198 C C -1.353 173.579 174.990 -0.096 0.000 1.422 198 C CA -1.423 57.512 59.018 -0.137 0.000 1.437 198 C CB 0.493 28.152 27.740 -0.135 0.000 1.850 198 C HN 0.523 nan 8.230 nan 0.000 0.481 199 P HA 0.149 nan 4.420 nan 0.000 0.268 199 P C -0.634 176.643 177.300 -0.039 0.000 1.208 199 P CA 0.462 63.533 63.100 -0.048 0.000 0.777 199 P CB 0.981 32.662 31.700 -0.033 0.000 0.875 200 L N 3.306 124.509 121.223 -0.033 0.000 2.357 200 L HA 0.419 4.749 4.340 -0.016 0.000 0.273 200 L C -1.679 175.177 176.870 -0.024 0.000 1.080 200 L CA -2.217 52.607 54.840 -0.026 0.000 0.803 200 L CB 0.481 42.526 42.059 -0.022 0.000 1.174 200 L HN 0.279 nan 8.230 nan 0.000 0.443 201 P HA 0.178 nan 4.420 nan 0.000 0.275 201 P C -0.658 176.633 177.300 -0.016 0.000 1.228 201 P CA -0.444 62.647 63.100 -0.015 0.000 0.786 201 P CB 0.688 32.382 31.700 -0.011 0.000 0.927 202 L N 2.657 123.871 121.223 -0.015 0.000 2.499 202 L HA 0.031 4.362 4.340 -0.016 0.000 0.273 202 L C 1.755 178.618 176.870 -0.012 0.000 1.195 202 L CA 0.290 55.120 54.840 -0.016 0.000 0.882 202 L CB -0.051 41.999 42.059 -0.014 0.000 1.133 202 L HN 0.435 nan 8.230 nan 0.000 0.483 203 K N 2.007 122.399 120.400 -0.013 0.000 2.243 203 K HA 0.087 4.397 4.320 -0.016 0.000 0.201 203 K C -0.006 176.591 176.600 -0.004 0.000 1.051 203 K CA 0.849 57.131 56.287 -0.008 0.000 0.970 203 K CB 0.311 32.806 32.500 -0.008 0.000 0.755 203 K HN 0.484 nan 8.250 nan 0.000 0.465 204 K N 0.625 121.022 120.400 -0.005 0.000 2.435 204 K HA 0.346 4.656 4.320 -0.016 0.000 0.251 204 K C -2.791 173.810 176.600 0.003 0.000 0.954 204 K CA -2.194 54.094 56.287 0.001 0.000 0.820 204 K CB 1.650 34.152 32.500 0.004 0.000 1.292 204 K HN -0.259 nan 8.250 nan 0.000 0.436 205 P HA 0.037 nan 4.420 nan 0.000 0.268 205 P C -0.985 176.325 177.300 0.016 0.000 1.205 205 P CA -0.560 62.547 63.100 0.011 0.000 0.771 205 P CB 0.372 32.080 31.700 0.013 0.000 0.858 206 L N 4.371 125.604 121.223 0.017 0.000 2.319 206 L HA 0.215 4.546 4.340 -0.016 0.000 0.280 206 L C -0.703 176.194 176.870 0.045 0.000 1.099 206 L CA -0.060 54.797 54.840 0.028 0.000 0.828 206 L CB 0.669 42.740 42.059 0.019 0.000 1.150 206 L HN 0.072 nan 8.230 nan 0.000 0.442 207 V N 6.040 125.997 119.914 0.071 0.000 2.398 207 V HA 0.360 4.470 4.120 -0.016 0.000 0.286 207 V C 0.132 176.293 176.094 0.112 0.000 1.026 207 V CA -0.754 61.590 62.300 0.074 0.000 0.868 207 V CB 1.141 33.004 31.823 0.066 0.000 0.982 207 V HN 0.917 nan 8.190 nan 0.000 0.443 208 N N 4.250 122.998 118.700 0.079 0.000 2.721 208 N HA -0.213 4.517 4.740 -0.016 0.000 0.249 208 N C 0.499 176.103 175.510 0.157 0.000 1.072 208 N CA 1.020 54.127 53.050 0.095 0.000 0.710 208 N CB -1.293 37.236 38.487 0.071 0.000 0.993 208 N HN 0.901 nan 8.380 nan 0.000 0.547 209 N N -2.120 116.655 118.700 0.124 0.000 2.708 209 N HA -0.227 4.503 4.740 -0.016 0.000 0.249 209 N C -0.852 174.761 175.510 0.171 0.000 1.097 209 N CA 1.228 54.346 53.050 0.113 0.000 0.710 209 N CB -1.016 37.527 38.487 0.094 0.000 1.032 209 N HN 0.639 nan 8.380 nan 0.000 0.551 210 W N 0.954 122.247 121.300 -0.013 0.000 2.391 210 W HA 0.580 5.231 4.660 -0.016 0.000 0.312 210 W C -0.536 175.967 176.519 -0.027 0.000 1.003 210 W CA -0.812 56.517 57.345 -0.026 0.000 1.375 210 W CB 0.733 30.183 29.460 -0.017 0.000 1.253 210 W HN 0.090 nan 8.180 nan 0.000 0.416 211 A N 5.209 127.791 122.820 -0.397 0.000 2.450 211 A HA 0.554 4.865 4.320 -0.016 0.000 0.255 211 A C -0.048 177.335 177.584 -0.335 0.000 1.096 211 A CA 0.501 52.365 52.037 -0.287 0.000 0.778 211 A CB -0.223 18.616 19.000 -0.269 0.000 1.031 211 A HN 0.888 nan 8.150 nan 0.000 0.494 212 C N 0.430 119.650 119.300 -0.133 0.000 3.275 212 C HA 0.748 5.198 4.460 -0.016 0.000 0.340 212 C C -0.717 174.233 174.990 -0.068 0.000 1.366 212 C CA -1.010 57.961 59.018 -0.077 0.000 1.227 212 C CB 0.836 28.657 27.740 0.135 0.000 1.512 212 C HN 0.913 nan 8.230 nan 0.000 0.461 213 N N 0.731 119.383 118.700 -0.080 0.000 2.727 213 N HA 0.417 5.148 4.740 -0.016 0.000 0.252 213 N C -2.281 173.247 175.510 0.029 0.000 1.283 213 N CA -1.232 51.793 53.050 -0.041 0.000 0.782 213 N CB 1.455 39.881 38.487 -0.102 0.000 1.199 213 N HN 0.507 nan 8.380 nan 0.000 0.520 214 P HA -0.099 nan 4.420 nan 0.000 0.217 214 P C 0.557 177.902 177.300 0.075 0.000 1.150 214 P CA 1.156 64.299 63.100 0.070 0.000 0.832 214 P CB 0.357 32.096 31.700 0.065 0.000 0.787 215 E N -0.720 119.519 120.200 0.066 0.000 2.160 215 E HA -0.098 4.243 4.350 -0.016 0.000 0.195 215 E C 1.427 178.075 176.600 0.080 0.000 0.991 215 E CA 0.927 57.365 56.400 0.063 0.000 0.810 215 E CB -0.643 29.085 29.700 0.047 0.000 0.742 215 E HN 0.261 nan 8.360 nan 0.000 0.466 216 L N 0.481 121.775 121.223 0.119 0.000 2.769 216 L HA 0.173 4.503 4.340 -0.016 0.000 0.240 216 L C 0.150 177.170 176.870 0.251 0.000 1.163 216 L CA -0.278 54.660 54.840 0.162 0.000 0.962 216 L CB 0.198 42.386 42.059 0.215 0.000 1.258 216 L HN -0.070 nan 8.230 nan 0.000 0.513 217 T N 2.234 116.905 114.554 0.195 0.000 2.928 217 T HA 0.272 4.612 4.350 -0.016 0.000 0.305 217 T C -0.411 174.419 174.700 0.217 0.000 1.035 217 T CA 0.561 62.786 62.100 0.208 0.000 1.145 217 T CB 0.974 69.932 68.868 0.151 0.000 0.963 217 T HN -0.011 nan 8.240 nan 0.000 0.545 218 L N 4.755 126.141 121.223 0.271 0.000 2.676 218 L HA 0.535 4.865 4.340 -0.016 0.000 0.262 218 L C -1.892 175.163 176.870 0.309 0.000 0.932 218 L CA -0.389 54.613 54.840 0.270 0.000 0.932 218 L CB 1.465 43.688 42.059 0.274 0.000 1.355 218 L HN 0.518 nan 8.230 nan 0.000 0.421 219 I N 5.025 125.746 120.570 0.251 0.000 2.390 219 I HA 0.807 4.967 4.170 -0.016 0.000 0.283 219 I C 0.085 176.269 176.117 0.113 0.000 1.016 219 I CA -0.084 61.338 61.300 0.202 0.000 1.151 219 I CB 1.661 39.785 38.000 0.206 0.000 1.293 219 I HN 0.707 nan 8.210 nan 0.000 0.458 220 A N 4.939 127.757 122.820 -0.002 0.000 2.355 220 A HA 0.891 5.201 4.320 -0.016 0.000 0.324 220 A C -1.180 176.172 177.584 -0.387 0.000 1.117 220 A CA -0.544 51.420 52.037 -0.121 0.000 0.785 220 A CB 0.633 19.485 19.000 -0.247 0.000 1.254 220 A HN 0.691 nan 8.150 nan 0.000 0.453 221 H N 0.429 119.430 119.070 -0.115 0.000 2.589 221 H HA 0.586 5.132 4.556 -0.016 0.000 0.351 221 H C -1.348 173.884 175.328 -0.160 0.000 1.074 221 H CA -0.468 55.532 56.048 -0.080 0.000 1.203 221 H CB 1.407 31.177 29.762 0.014 0.000 1.558 221 H HN 0.378 nan 8.280 nan 0.000 0.522 222 L N 5.313 126.491 121.223 -0.075 0.000 2.445 222 L HA 0.291 4.621 4.340 -0.016 0.000 0.252 222 L C -1.750 175.078 176.870 -0.070 0.000 1.105 222 L CA -1.214 53.551 54.840 -0.126 0.000 0.943 222 L CB 1.394 43.323 42.059 -0.216 0.000 1.277 222 L HN 0.538 nan 8.230 nan 0.000 0.465 223 P HA -0.125 nan 4.420 nan 0.000 0.218 223 P C 0.464 177.727 177.300 -0.062 0.000 1.149 223 P CA 1.159 64.240 63.100 -0.031 0.000 0.817 223 P CB 0.436 32.138 31.700 0.003 0.000 0.785 224 D N -0.494 119.874 120.400 -0.053 0.000 2.363 224 D HA -0.012 4.618 4.640 -0.016 0.000 0.226 224 D C 1.549 177.799 176.300 -0.083 0.000 1.020 224 D CA 0.550 54.514 54.000 -0.060 0.000 0.892 224 D CB 0.022 40.801 40.800 -0.035 0.000 0.900 224 D HN 0.296 nan 8.370 nan 0.000 0.531 225 R N 0.023 120.461 120.500 -0.102 0.000 2.476 225 R HA 0.171 4.501 4.340 -0.016 0.000 0.276 225 R C 0.012 176.209 176.300 -0.172 0.000 0.941 225 R CA -0.418 55.604 56.100 -0.129 0.000 1.088 225 R CB 0.891 31.117 30.300 -0.124 0.000 1.216 225 R HN -0.191 nan 8.270 nan 0.000 0.533 226 R N 1.307 121.706 120.500 -0.167 0.000 3.422 226 R HA -0.177 4.153 4.340 -0.016 0.000 0.267 226 R C -1.089 175.068 176.300 -0.240 0.000 1.074 226 R CA 0.965 56.936 56.100 -0.215 0.000 0.718 226 R CB -2.309 27.825 30.300 -0.276 0.000 1.157 226 R HN 0.485 nan 8.270 nan 0.000 0.440 227 E N -0.118 119.978 120.200 -0.174 0.000 2.266 227 E HA 0.612 4.952 4.350 -0.016 0.000 0.268 227 E C -0.164 176.380 176.600 -0.093 0.000 0.879 227 E CA -0.877 55.436 56.400 -0.145 0.000 0.762 227 E CB 1.932 31.552 29.700 -0.132 0.000 1.199 227 E HN 0.081 nan 8.360 nan 0.000 0.422 228 I N 3.362 123.907 120.570 -0.042 0.000 2.465 228 I HA 0.443 4.604 4.170 -0.016 0.000 0.291 228 I C -0.711 175.433 176.117 0.045 0.000 1.014 228 I CA -0.558 60.718 61.300 -0.040 0.000 1.093 228 I CB 1.353 39.368 38.000 0.025 0.000 1.267 228 I HN 0.330 nan 8.210 nan 0.000 0.431 229 I N 4.860 125.454 120.570 0.040 0.000 2.468 229 I HA 0.320 4.480 4.170 -0.016 0.000 0.285 229 I C -0.531 175.795 176.117 0.348 0.000 1.039 229 I CA -0.260 61.168 61.300 0.213 0.000 1.074 229 I CB 2.013 40.172 38.000 0.265 0.000 1.228 229 I HN 0.449 nan 8.210 nan 0.000 0.436 230 S N 6.600 122.591 115.700 0.484 0.000 2.532 230 S HA 0.711 5.171 4.470 -0.016 0.000 0.299 230 S C -1.410 173.549 174.600 0.597 0.000 1.105 230 S CA -0.374 58.122 58.200 0.492 0.000 1.018 230 S CB 1.126 64.569 63.200 0.404 0.000 1.021 230 S HN 0.411 nan 8.310 nan 0.000 0.483 231 F N 3.428 123.536 119.950 0.264 0.000 2.556 231 F HA 0.657 5.175 4.527 -0.016 0.000 0.314 231 F C 0.837 176.631 175.800 -0.010 0.000 1.106 231 F CA 0.569 58.556 58.000 -0.023 0.000 0.911 231 F CB 1.743 40.600 39.000 -0.238 0.000 1.190 231 F HN 0.844 nan 8.300 nan 0.000 0.448 232 G N 2.615 111.055 108.800 -0.599 0.000 2.234 232 G HA2 -0.197 3.753 3.960 -0.016 0.000 0.235 232 G HA3 -0.197 3.753 3.960 -0.016 0.000 0.235 232 G C -0.061 174.788 174.900 -0.085 0.000 0.997 232 G CA 0.142 45.018 45.100 -0.374 0.000 0.623 232 G HN 1.031 nan 8.290 nan 0.000 0.514 233 S N -0.093 115.650 115.700 0.072 0.000 2.503 233 S HA 0.637 5.097 4.470 -0.016 0.000 0.301 233 S C 1.117 175.895 174.600 0.296 0.000 1.087 233 S CA 0.751 59.074 58.200 0.205 0.000 1.042 233 S CB 1.572 64.922 63.200 0.251 0.000 1.043 233 S HN 1.348 nan 8.310 nan 0.000 0.489 234 G N 2.293 111.276 108.800 0.304 0.000 3.189 234 G HA2 0.164 4.114 3.960 -0.016 0.000 0.225 234 G HA3 0.164 4.114 3.960 -0.016 0.000 0.225 234 G C -0.346 174.801 174.900 0.412 0.000 1.159 234 G CA -0.016 45.208 45.100 0.207 0.000 0.763 234 G HN 0.666 nan 8.290 nan 0.000 0.549 235 Y N 1.260 121.777 120.300 0.363 0.000 2.330 235 Y HA 0.454 4.994 4.550 -0.016 0.000 0.336 235 Y C 1.287 177.324 175.900 0.229 0.000 1.036 235 Y CA 0.300 58.607 58.100 0.344 0.000 1.125 235 Y CB 1.245 39.846 38.460 0.235 0.000 1.194 235 Y HN 0.382 nan 8.280 nan 0.000 0.469 236 G N 3.706 112.461 108.800 -0.075 0.000 2.672 236 G HA2 -0.411 3.539 3.960 -0.016 0.000 0.324 236 G HA3 -0.411 3.539 3.960 -0.016 0.000 0.324 236 G C 1.225 176.086 174.900 -0.065 0.000 1.286 236 G CA 0.444 45.492 45.100 -0.086 0.000 1.004 236 G HN 1.400 nan 8.290 nan 0.000 0.548 237 G N -0.012 108.853 108.800 0.109 0.000 2.625 237 G HA2 0.009 3.959 3.960 -0.016 0.000 0.214 237 G HA3 0.009 3.959 3.960 -0.016 0.000 0.214 237 G C 1.396 176.381 174.900 0.140 0.000 1.132 237 G CA 1.377 46.534 45.100 0.095 0.000 0.782 237 G HN 0.765 nan 8.290 nan 0.000 0.538 238 N N 0.130 118.938 118.700 0.181 0.000 2.409 238 N HA -0.033 4.697 4.740 -0.016 0.000 0.179 238 N C 2.154 177.726 175.510 0.103 0.000 1.032 238 N CA 1.146 54.308 53.050 0.186 0.000 0.898 238 N CB 0.153 38.785 38.487 0.240 0.000 0.971 238 N HN 0.440 nan 8.380 nan 0.000 0.441 239 S N -0.242 115.437 115.700 -0.035 0.000 2.619 239 S HA 0.196 4.656 4.470 -0.016 0.000 0.238 239 S C 0.455 174.853 174.600 -0.338 0.000 1.068 239 S CA -0.474 57.507 58.200 -0.365 0.000 0.926 239 S CB 0.018 62.973 63.200 -0.409 0.000 0.864 239 S HN 0.007 nan 8.310 nan 0.000 0.493 240 L N 3.261 124.338 121.223 -0.243 0.000 2.375 240 L HA 0.391 4.721 4.340 -0.016 0.000 0.276 240 L C 0.696 177.452 176.870 -0.189 0.000 1.162 240 L CA -0.260 54.407 54.840 -0.288 0.000 0.991 240 L CB 0.236 42.050 42.059 -0.408 0.000 1.315 240 L HN 0.253 nan 8.230 nan 0.000 0.431 241 L N 1.740 122.884 121.223 -0.131 0.000 2.478 241 L HA -0.003 4.327 4.340 -0.016 0.000 0.223 241 L C 2.397 179.360 176.870 0.154 0.000 1.140 241 L CA 0.691 55.563 54.840 0.054 0.000 0.842 241 L CB -0.324 41.826 42.059 0.152 0.000 0.953 241 L HN 0.759 nan 8.230 nan 0.000 0.452 242 G N 0.279 109.045 108.800 -0.057 0.000 2.422 242 G HA2 -0.242 3.708 3.960 -0.016 0.000 0.218 242 G HA3 -0.242 3.708 3.960 -0.016 0.000 0.218 242 G C 1.627 176.551 174.900 0.040 0.000 1.140 242 G CA 0.519 45.654 45.100 0.058 0.000 0.775 242 G HN 0.274 nan 8.290 nan 0.000 0.545 243 K N 0.007 120.385 120.400 -0.037 0.000 1.986 243 K HA 0.025 4.335 4.320 -0.016 0.000 0.215 243 K C 2.448 179.056 176.600 0.014 0.000 1.033 243 K CA 0.818 57.070 56.287 -0.058 0.000 0.962 243 K CB -0.047 32.379 32.500 -0.123 0.000 0.755 243 K HN -0.078 nan 8.250 nan 0.000 0.444 244 K N 0.455 120.870 120.400 0.024 0.000 2.067 244 K HA -0.006 4.304 4.320 -0.016 0.000 0.203 244 K C 2.393 179.119 176.600 0.210 0.000 1.048 244 K CA 0.961 57.255 56.287 0.011 0.000 0.954 244 K CB -0.683 31.848 32.500 0.051 0.000 0.737 244 K HN 0.332 nan 8.250 nan 0.000 0.444 245 C N 0.990 120.480 119.300 0.317 0.000 2.436 245 C HA -0.099 4.351 4.460 -0.016 0.000 0.277 245 C C 2.584 177.877 174.990 0.505 0.000 1.241 245 C CA 0.433 59.750 59.018 0.498 0.000 1.721 245 C CB -0.868 27.103 27.740 0.386 0.000 2.043 245 C HN 0.361 nan 8.230 nan 0.000 0.472 246 F N 2.010 122.135 119.950 0.292 0.000 2.123 246 F HA 0.221 4.739 4.527 -0.015 0.000 0.289 246 F C 2.337 178.370 175.800 0.389 0.000 1.099 246 F CA 1.407 59.606 58.000 0.332 0.000 1.234 246 F CB -1.176 38.055 39.000 0.384 0.000 1.034 246 F HN 0.125 nan 8.300 nan 0.000 0.479 247 A N -0.059 123.086 122.820 0.542 0.000 2.119 247 A HA 0.085 4.395 4.320 -0.016 0.000 0.216 247 A C 2.126 180.065 177.584 0.592 0.000 1.152 247 A CA 1.220 53.625 52.037 0.614 0.000 0.708 247 A CB -0.586 18.528 19.000 0.191 0.000 0.805 247 A HN 0.484 nan 8.150 nan 0.000 0.460 248 L N -2.312 119.112 121.223 0.336 0.000 2.519 248 L HA 0.133 4.463 4.340 -0.016 0.000 0.194 248 L C 2.667 179.680 176.870 0.238 0.000 1.072 248 L CA 0.154 55.139 54.840 0.242 0.000 0.845 248 L CB -0.417 41.648 42.059 0.010 0.000 1.138 248 L HN 0.184 nan 8.230 nan 0.000 0.487 249 R N 0.349 120.977 120.500 0.213 0.000 2.055 249 R HA -0.028 4.302 4.340 -0.016 0.000 0.228 249 R C 2.186 178.583 176.300 0.162 0.000 1.143 249 R CA 1.084 57.260 56.100 0.126 0.000 0.945 249 R CB -0.224 29.999 30.300 -0.129 0.000 0.841 249 R HN 0.171 nan 8.270 nan 0.000 0.429 250 I N 1.174 121.878 120.570 0.224 0.000 2.226 250 I HA -0.183 3.977 4.170 -0.016 0.000 0.245 250 I C 2.535 178.723 176.117 0.119 0.000 1.100 250 I CA 1.306 62.702 61.300 0.158 0.000 1.374 250 I CB -1.288 36.786 38.000 0.124 0.000 1.057 250 I HN 0.173 nan 8.210 nan 0.000 0.413 251 A N 0.964 123.918 122.820 0.224 0.000 1.969 251 A HA -0.174 4.137 4.320 -0.016 0.000 0.218 251 A C 2.511 179.959 177.584 -0.227 0.000 1.169 251 A CA 1.941 54.002 52.037 0.040 0.000 0.635 251 A CB -0.692 18.401 19.000 0.154 0.000 0.810 251 A HN 0.566 nan 8.150 nan 0.000 0.445 252 S N -0.541 115.162 115.700 0.005 0.000 2.382 252 S HA -0.162 4.298 4.470 -0.016 0.000 0.228 252 S C 2.078 176.666 174.600 -0.020 0.000 1.027 252 S CA 1.095 59.343 58.200 0.080 0.000 0.991 252 S CB -0.416 63.013 63.200 0.381 0.000 0.823 252 S HN 0.498 nan 8.310 nan 0.000 0.469 253 R N 1.144 121.619 120.500 -0.041 0.000 2.073 253 R HA 0.176 4.507 4.340 -0.016 0.000 0.229 253 R C 2.339 178.388 176.300 -0.418 0.000 1.120 253 R CA 1.145 57.052 56.100 -0.322 0.000 0.967 253 R CB -0.865 29.361 30.300 -0.123 0.000 0.862 253 R HN 0.511 nan 8.270 nan 0.000 0.436 254 L N 0.062 121.090 121.223 -0.325 0.000 2.046 254 L HA -0.152 4.178 4.340 -0.016 0.000 0.208 254 L C 2.698 179.217 176.870 -0.586 0.000 1.077 254 L CA 1.414 56.069 54.840 -0.309 0.000 0.747 254 L CB -0.679 41.307 42.059 -0.121 0.000 0.896 254 L HN 0.160 nan 8.230 nan 0.000 0.432 255 A N 0.425 122.568 122.820 -1.128 0.000 1.883 255 A HA -0.292 4.018 4.320 -0.016 0.000 0.217 255 A C 2.305 179.352 177.584 -0.895 0.000 1.186 255 A CA 2.213 53.208 52.037 -1.738 0.000 0.624 255 A CB -0.486 17.494 19.000 -1.701 0.000 0.822 255 A HN 0.277 nan 8.150 nan 0.000 0.444 256 K N 0.349 120.250 120.400 -0.831 0.000 2.044 256 K HA -0.200 4.110 4.320 -0.016 0.000 0.210 256 K C 1.751 177.975 176.600 -0.625 0.000 1.049 256 K CA 2.339 58.006 56.287 -1.034 0.000 0.927 256 K CB -0.426 31.402 32.500 -1.119 0.000 0.713 256 K HN 0.632 nan 8.250 nan 0.000 0.443 257 E N -0.387 119.536 120.200 -0.462 0.000 2.208 257 E HA -0.115 4.226 4.350 -0.016 0.000 0.193 257 E C 1.301 177.822 176.600 -0.133 0.000 0.988 257 E CA 1.195 57.441 56.400 -0.257 0.000 0.828 257 E CB 0.114 29.688 29.700 -0.210 0.000 0.763 257 E HN 0.464 nan 8.360 nan 0.000 0.478 258 E N -1.119 119.013 120.200 -0.114 0.000 2.498 258 E HA 0.147 4.487 4.350 -0.016 0.000 0.203 258 E C 0.698 177.418 176.600 0.200 0.000 1.013 258 E CA 0.277 56.733 56.400 0.093 0.000 0.927 258 E CB 1.290 31.167 29.700 0.295 0.000 1.012 258 E HN 0.271 nan 8.360 nan 0.000 0.482 259 G N 1.475 110.352 108.800 0.130 0.000 2.144 259 G HA2 -0.179 3.771 3.960 -0.016 0.000 0.218 259 G HA3 -0.179 3.771 3.960 -0.016 0.000 0.218 259 G C -0.097 174.994 174.900 0.319 0.000 0.988 259 G CA 0.227 45.477 45.100 0.249 0.000 0.659 259 G HN 0.248 nan 8.290 nan 0.000 0.522 260 W N -0.867 120.503 121.300 0.116 0.000 3.459 260 W HA 0.855 5.505 4.660 -0.016 0.000 0.340 260 W C -0.723 175.852 176.519 0.093 0.000 1.275 260 W CA -1.627 55.748 57.345 0.048 0.000 0.985 260 W CB 0.629 30.075 29.460 -0.023 0.000 1.745 260 W HN 0.101 nan 8.180 nan 0.000 0.627 261 L N 1.368 122.735 121.223 0.239 0.000 2.410 261 L HA 0.673 5.003 4.340 -0.016 0.000 0.270 261 L C -0.461 176.549 176.870 0.233 0.000 0.983 261 L CA -0.982 53.907 54.840 0.081 0.000 0.822 261 L CB 1.839 43.876 42.059 -0.037 0.000 1.285 261 L HN 0.570 nan 8.230 nan 0.000 0.409 262 A N 2.786 125.690 122.820 0.141 0.000 2.285 262 A HA 0.798 5.109 4.320 -0.016 0.000 0.310 262 A C -0.791 177.068 177.584 0.458 0.000 1.266 262 A CA -0.500 51.737 52.037 0.333 0.000 0.832 262 A CB 0.791 19.825 19.000 0.056 0.000 1.163 262 A HN 0.600 nan 8.150 nan 0.000 0.499 263 E N 0.716 121.227 120.200 0.519 0.000 2.343 263 E HA 0.194 4.535 4.350 -0.016 0.000 0.270 263 E C -1.010 175.848 176.600 0.430 0.000 0.895 263 E CA -0.590 56.120 56.400 0.516 0.000 0.767 263 E CB 1.565 31.614 29.700 0.582 0.000 1.248 263 E HN 0.789 nan 8.360 nan 0.000 0.440 264 H N 2.452 121.682 119.070 0.267 0.000 2.799 264 H HA 0.297 4.843 4.556 -0.016 0.000 0.225 264 H C -0.676 174.738 175.328 0.143 0.000 1.904 264 H CA -0.023 56.113 56.048 0.147 0.000 1.344 264 H CB -0.121 29.727 29.762 0.144 0.000 1.744 264 H HN 0.202 nan 8.280 nan 0.000 0.542 265 M N 3.601 123.292 119.600 0.152 0.000 2.395 265 M HA 0.176 4.646 4.480 -0.016 0.000 0.307 265 M C -0.696 175.607 176.300 0.005 0.000 1.091 265 M CA -1.359 53.955 55.300 0.023 0.000 0.919 265 M CB 2.559 35.226 32.600 0.112 0.000 1.662 265 M HN 0.274 nan 8.290 nan 0.000 0.440 266 L N 1.429 122.604 121.223 -0.081 0.000 2.472 266 L HA 0.649 4.980 4.340 -0.016 0.000 0.260 266 L C -0.953 175.931 176.870 0.023 0.000 1.209 266 L CA 0.215 55.041 54.840 -0.022 0.000 0.817 266 L CB 0.132 42.153 42.059 -0.064 0.000 1.106 266 L HN 0.569 nan 8.230 nan 0.000 0.479 267 I N 2.521 123.138 120.570 0.078 0.000 2.499 267 I HA 0.519 4.679 4.170 -0.016 0.000 0.288 267 I C -0.884 175.329 176.117 0.161 0.000 1.048 267 I CA -0.668 60.708 61.300 0.126 0.000 1.062 267 I CB 1.809 39.895 38.000 0.144 0.000 1.238 267 I HN 0.700 nan 8.210 nan 0.000 0.426 268 L N 3.521 124.852 121.223 0.179 0.000 2.350 268 L HA 1.051 5.382 4.340 -0.016 0.000 0.260 268 L C -0.255 176.714 176.870 0.164 0.000 1.015 268 L CA -0.488 54.452 54.840 0.166 0.000 0.821 268 L CB 1.658 43.776 42.059 0.098 0.000 1.370 268 L HN 0.503 nan 8.230 nan 0.000 0.416 269 G N 1.230 110.045 108.800 0.025 0.000 2.372 269 G HA2 0.676 4.627 3.960 -0.016 0.000 0.323 269 G HA3 0.676 4.627 3.960 -0.016 0.000 0.323 269 G C -1.359 173.474 174.900 -0.112 0.000 1.152 269 G CA -0.540 44.354 45.100 -0.344 0.000 0.906 269 G HN 0.918 nan 8.290 nan 0.000 0.460 270 I N 1.532 122.076 120.570 -0.042 0.000 2.436 270 I HA 0.572 4.733 4.170 -0.016 0.000 0.289 270 I C -0.593 175.629 176.117 0.175 0.000 1.010 270 I CA -0.442 60.943 61.300 0.143 0.000 1.098 270 I CB 2.047 40.217 38.000 0.283 0.000 1.266 270 I HN 0.386 nan 8.210 nan 0.000 0.434 271 T N 6.211 120.813 114.554 0.079 0.000 2.807 271 T HA 0.354 4.694 4.350 -0.016 0.000 0.279 271 T C -0.299 174.151 174.700 -0.418 0.000 0.993 271 T CA -0.691 61.362 62.100 -0.077 0.000 0.970 271 T CB 1.083 69.900 68.868 -0.085 0.000 0.950 271 T HN 0.741 nan 8.240 nan 0.000 0.441 272 N N 3.098 121.296 118.700 -0.837 0.000 2.379 272 N HA 0.297 5.027 4.740 -0.016 0.000 0.260 272 N C -2.284 172.618 175.510 -1.014 0.000 1.254 272 N CA -2.149 49.878 53.050 -1.704 0.000 0.958 272 N CB -0.075 37.294 38.487 -1.862 0.000 1.208 272 N HN 0.087 nan 8.380 nan 0.000 0.532 273 P HA -0.041 nan 4.420 nan 0.000 0.225 273 P C 0.103 177.208 177.300 -0.326 0.000 1.148 273 P CA 1.299 64.084 63.100 -0.525 0.000 0.779 273 P CB 0.139 31.602 31.700 -0.395 0.000 0.780 274 E N -1.662 118.342 120.200 -0.326 0.000 2.465 274 E HA 0.216 4.556 4.350 -0.016 0.000 0.191 274 E C 1.149 177.660 176.600 -0.149 0.000 1.053 274 E CA 0.290 56.579 56.400 -0.187 0.000 0.869 274 E CB -0.321 29.295 29.700 -0.141 0.000 0.977 274 E HN 0.116 nan 8.360 nan 0.000 0.483 275 G N 1.932 110.618 108.800 -0.189 0.000 2.157 275 G HA2 -0.306 3.644 3.960 -0.016 0.000 0.248 275 G HA3 -0.306 3.644 3.960 -0.016 0.000 0.248 275 G C 0.075 174.935 174.900 -0.065 0.000 0.979 275 G CA -0.082 44.947 45.100 -0.118 0.000 0.650 275 G HN 0.157 nan 8.290 nan 0.000 0.529 276 K N 0.477 120.845 120.400 -0.052 0.000 2.249 276 K HA 0.492 4.802 4.320 -0.016 0.000 0.280 276 K C 0.220 176.935 176.600 0.192 0.000 1.033 276 K CA -0.105 56.237 56.287 0.092 0.000 0.946 276 K CB 1.162 33.786 32.500 0.206 0.000 1.005 276 K HN 0.233 nan 8.250 nan 0.000 0.469 277 K N 2.767 123.262 120.400 0.159 0.000 2.316 277 K HA 0.340 4.650 4.320 -0.016 0.000 0.251 277 K C -1.222 175.411 176.600 0.056 0.000 0.934 277 K CA -0.715 55.642 56.287 0.117 0.000 0.802 277 K CB 1.203 33.696 32.500 -0.012 0.000 1.171 277 K HN 0.381 nan 8.250 nan 0.000 0.426 278 K N 2.290 122.703 120.400 0.022 0.000 2.477 278 K HA 0.322 4.632 4.320 -0.016 0.000 0.255 278 K C -1.561 174.965 176.600 -0.124 0.000 0.952 278 K CA -0.853 55.399 56.287 -0.058 0.000 0.826 278 K CB 1.645 34.032 32.500 -0.187 0.000 1.331 278 K HN 0.368 nan 8.250 nan 0.000 0.437 279 Y N 1.447 121.784 120.300 0.061 0.000 2.342 279 Y HA 0.478 5.021 4.550 -0.012 0.000 0.334 279 Y C -0.078 175.864 175.900 0.071 0.000 1.067 279 Y CA -0.724 57.422 58.100 0.075 0.000 1.128 279 Y CB 1.095 39.593 38.460 0.063 0.000 1.200 279 Y HN 0.168 nan 8.280 nan 0.000 0.464 280 L N 2.610 123.962 121.223 0.215 0.000 2.354 280 L HA 0.926 5.256 4.340 -0.016 0.000 0.264 280 L C -0.577 176.366 176.870 0.123 0.000 1.008 280 L CA -1.237 53.693 54.840 0.150 0.000 0.819 280 L CB 2.103 44.232 42.059 0.118 0.000 1.339 280 L HN 0.681 nan 8.230 nan 0.000 0.420 281 A N 1.557 124.424 122.820 0.079 0.000 2.355 281 A HA 0.963 5.274 4.320 -0.016 0.000 0.324 281 A C -0.910 176.627 177.584 -0.079 0.000 1.117 281 A CA -0.454 51.600 52.037 0.029 0.000 0.785 281 A CB 1.779 20.824 19.000 0.075 0.000 1.254 281 A HN 0.791 nan 8.150 nan 0.000 0.453 282 A N 0.587 123.293 122.820 -0.190 0.000 2.427 282 A HA 0.773 5.084 4.320 -0.016 0.000 0.298 282 A C -0.381 176.895 177.584 -0.515 0.000 1.036 282 A CA 0.137 51.910 52.037 -0.439 0.000 0.701 282 A CB 1.271 19.866 19.000 -0.676 0.000 1.250 282 A HN 2.283 nan 8.150 nan 0.000 0.412 283 A N 2.264 124.844 122.820 -0.399 0.000 2.277 283 A HA 0.777 5.087 4.320 -0.016 0.000 0.318 283 A C -1.194 176.374 177.584 -0.027 0.000 1.339 283 A CA -0.215 51.737 52.037 -0.141 0.000 0.875 283 A CB -0.236 18.917 19.000 0.256 0.000 1.158 283 A HN 0.665 nan 8.150 nan 0.000 0.514 284 F N 1.958 121.864 119.950 -0.075 0.000 2.546 284 F HA 0.614 5.130 4.527 -0.018 0.000 0.320 284 F C -2.405 173.355 175.800 -0.067 0.000 1.076 284 F CA -2.945 55.013 58.000 -0.070 0.000 0.928 284 F CB 1.423 40.382 39.000 -0.069 0.000 1.189 284 F HN 0.265 nan 8.300 nan 0.000 0.465 285 P HA 0.114 nan 4.420 nan 0.000 0.271 285 P C -0.489 176.921 177.300 0.183 0.000 1.233 285 P CA -0.433 62.785 63.100 0.196 0.000 0.789 285 P CB 0.383 32.135 31.700 0.087 0.000 0.951 286 S N 0.867 116.718 115.700 0.253 0.000 2.558 286 S HA 0.247 4.707 4.470 -0.016 0.000 0.287 286 S C 0.898 175.539 174.600 0.069 0.000 1.321 286 S CA 0.119 58.426 58.200 0.178 0.000 1.048 286 S CB -0.816 62.499 63.200 0.193 0.000 0.844 286 S HN 0.827 nan 8.310 nan 0.000 0.512 287 A N 0.654 123.502 122.820 0.047 0.000 2.899 287 A HA -0.179 4.131 4.320 -0.016 0.000 0.257 287 A C 1.012 178.570 177.584 -0.044 0.000 1.335 287 A CA 0.598 52.633 52.037 -0.002 0.000 0.924 287 A CB -2.558 16.421 19.000 -0.035 0.000 1.105 287 A HN 1.246 nan 8.150 nan 0.000 0.765 288 C N -1.291 118.011 119.300 0.003 0.000 3.243 288 C HA 0.583 5.033 4.460 -0.016 0.000 0.286 288 C C 1.907 176.986 174.990 0.147 0.000 1.373 288 C CA 0.362 59.339 59.018 -0.069 0.000 1.749 288 C CB -0.464 27.187 27.740 -0.147 0.000 2.313 288 C HN 2.366 nan 8.230 nan 0.000 0.644 289 G N 1.320 110.266 108.800 0.243 0.000 2.135 289 G HA2 -0.184 3.767 3.960 -0.016 0.000 0.183 289 G HA3 -0.184 3.767 3.960 -0.016 0.000 0.183 289 G C 0.855 176.017 174.900 0.437 0.000 1.004 289 G CA 0.220 45.513 45.100 0.322 0.000 0.677 289 G HN 0.435 nan 8.290 nan 0.000 0.512 290 K N -0.337 120.311 120.400 0.414 0.000 2.002 290 K HA -0.081 4.229 4.320 -0.016 0.000 0.209 290 K C 2.599 179.272 176.600 0.122 0.000 1.048 290 K CA 1.956 58.389 56.287 0.244 0.000 0.930 290 K CB -0.307 32.221 32.500 0.047 0.000 0.714 290 K HN 0.344 nan 8.250 nan 0.000 0.438 291 T N 0.875 115.477 114.554 0.079 0.000 2.746 291 T HA -0.160 4.180 4.350 -0.016 0.000 0.267 291 T C 1.628 176.340 174.700 0.020 0.000 1.039 291 T CA 1.685 63.786 62.100 0.002 0.000 1.142 291 T CB -0.376 68.487 68.868 -0.008 0.000 0.866 291 T HN 0.350 nan 8.240 nan 0.000 0.444 292 N N 0.413 119.170 118.700 0.096 0.000 2.104 292 N HA -0.097 4.634 4.740 -0.016 0.000 0.190 292 N C 1.722 177.286 175.510 0.090 0.000 1.024 292 N CA 0.871 53.987 53.050 0.110 0.000 0.853 292 N CB -0.242 38.346 38.487 0.167 0.000 1.008 292 N HN 0.164 nan 8.380 nan 0.000 0.424 293 L N 0.396 121.708 121.223 0.149 0.000 2.072 293 L HA 0.179 4.510 4.340 -0.016 0.000 0.205 293 L C 2.070 178.988 176.870 0.080 0.000 1.079 293 L CA 1.615 56.548 54.840 0.155 0.000 0.752 293 L CB -0.957 41.311 42.059 0.348 0.000 0.906 293 L HN 0.201 nan 8.230 nan 0.000 0.436 294 A N 0.182 123.028 122.820 0.043 0.000 2.024 294 A HA -0.153 4.157 4.320 -0.016 0.000 0.220 294 A C 1.893 179.456 177.584 -0.034 0.000 1.164 294 A CA 1.960 53.996 52.037 -0.002 0.000 0.643 294 A CB -0.670 18.305 19.000 -0.042 0.000 0.806 294 A HN 0.649 nan 8.150 nan 0.000 0.451 295 M N -2.228 117.336 119.600 -0.060 0.000 2.785 295 M HA 0.457 4.927 4.480 -0.016 0.000 0.374 295 M C 0.191 176.471 176.300 -0.034 0.000 1.221 295 M CA -0.334 54.921 55.300 -0.075 0.000 0.912 295 M CB -0.008 32.490 32.600 -0.169 0.000 1.355 295 M HN 0.243 nan 8.290 nan 0.000 0.513 296 M N 2.890 122.487 119.600 -0.004 0.000 2.245 296 M HA 0.027 4.497 4.480 -0.016 0.000 0.335 296 M C -0.574 175.725 176.300 -0.003 0.000 1.155 296 M CA 1.241 56.542 55.300 0.001 0.000 1.055 296 M CB 0.382 32.983 32.600 0.001 0.000 1.670 296 M HN 0.614 nan 8.290 nan 0.000 0.447 297 N N 7.100 125.795 118.700 -0.009 0.000 2.500 297 N HA 0.391 5.121 4.740 -0.016 0.000 0.236 297 N C -2.504 172.998 175.510 -0.012 0.000 1.022 297 N CA -1.596 51.449 53.050 -0.009 0.000 0.935 297 N CB 0.890 39.365 38.487 -0.020 0.000 1.147 297 N HN 0.424 nan 8.380 nan 0.000 0.512 298 P HA 0.050 nan 4.420 nan 0.000 0.271 298 P C 0.800 178.093 177.300 -0.013 0.000 1.216 298 P CA -0.142 62.953 63.100 -0.008 0.000 0.776 298 P CB 1.100 32.828 31.700 0.048 0.000 0.881 299 T N -0.014 114.510 114.554 -0.050 0.000 2.985 299 T HA 0.046 4.386 4.350 -0.016 0.000 0.266 299 T C 1.026 175.715 174.700 -0.018 0.000 1.076 299 T CA 0.268 62.340 62.100 -0.047 0.000 1.135 299 T CB -0.439 68.378 68.868 -0.085 0.000 0.890 299 T HN 0.203 nan 8.240 nan 0.000 0.480 300 L N 2.998 124.209 121.223 -0.020 0.000 2.410 300 L HA 0.301 4.631 4.340 -0.016 0.000 0.273 300 L C -2.256 174.719 176.870 0.174 0.000 1.144 300 L CA -2.176 52.689 54.840 0.041 0.000 0.863 300 L CB 0.210 42.223 42.059 -0.076 0.000 1.140 300 L HN 0.045 nan 8.230 nan 0.000 0.463 301 P HA 0.059 nan 4.420 nan 0.000 0.265 301 P C 0.800 178.185 177.300 0.141 0.000 1.193 301 P CA 0.544 63.711 63.100 0.112 0.000 0.765 301 P CB 0.874 32.612 31.700 0.063 0.000 0.823 302 G N 0.617 109.450 108.800 0.054 0.000 2.241 302 G HA2 -0.223 3.727 3.960 -0.016 0.000 0.244 302 G HA3 -0.223 3.727 3.960 -0.016 0.000 0.244 302 G C -0.390 174.408 174.900 -0.170 0.000 0.998 302 G CA -0.569 44.486 45.100 -0.074 0.000 0.621 302 G HN 0.398 nan 8.290 nan 0.000 0.519 303 W N 1.269 122.526 121.300 -0.072 0.000 2.316 303 W HA 0.711 5.365 4.660 -0.010 0.000 0.321 303 W C 0.282 176.764 176.519 -0.061 0.000 1.203 303 W CA -0.265 57.028 57.345 -0.086 0.000 1.214 303 W CB 0.984 30.391 29.460 -0.088 0.000 1.169 303 W HN 0.049 nan 8.180 nan 0.000 0.561 304 K N 1.640 122.125 120.400 0.141 0.000 2.427 304 K HA 0.649 4.959 4.320 -0.016 0.000 0.252 304 K C -1.298 175.362 176.600 0.101 0.000 0.931 304 K CA -0.814 55.522 56.287 0.081 0.000 0.793 304 K CB 2.029 34.537 32.500 0.014 0.000 1.211 304 K HN 0.159 nan 8.250 nan 0.000 0.426 305 V N 2.203 122.162 119.914 0.076 0.000 2.555 305 V HA 0.441 4.551 4.120 -0.016 0.000 0.302 305 V C -0.630 175.488 176.094 0.039 0.000 1.038 305 V CA -0.754 61.583 62.300 0.062 0.000 0.887 305 V CB 1.764 33.622 31.823 0.059 0.000 0.991 305 V HN 0.705 nan 8.190 nan 0.000 0.434 306 E N 1.839 122.062 120.200 0.038 0.000 2.266 306 E HA 0.454 4.795 4.350 -0.016 0.000 0.268 306 E C -1.357 175.288 176.600 0.076 0.000 0.879 306 E CA -0.541 55.889 56.400 0.050 0.000 0.762 306 E CB 2.370 32.107 29.700 0.060 0.000 1.199 306 E HN 0.709 nan 8.360 nan 0.000 0.422 307 C N 3.159 122.501 119.300 0.069 0.000 2.307 307 C HA 0.361 4.811 4.460 -0.016 0.000 0.340 307 C C 1.287 176.368 174.990 0.151 0.000 1.275 307 C CA -0.294 58.774 59.018 0.083 0.000 1.811 307 C CB -0.254 27.495 27.740 0.016 0.000 2.372 307 C HN 0.706 nan 8.230 nan 0.000 0.531 308 V N 5.104 125.144 119.914 0.211 0.000 2.581 308 V HA 0.408 4.518 4.120 -0.016 0.000 0.240 308 V C 1.363 177.615 176.094 0.263 0.000 1.054 308 V CA 1.297 63.765 62.300 0.280 0.000 1.076 308 V CB -0.293 31.700 31.823 0.283 0.000 0.748 308 V HN 1.049 nan 8.190 nan 0.000 0.474 309 G N -0.024 108.908 108.800 0.220 0.000 2.698 309 G HA2 0.469 4.420 3.960 -0.016 0.000 0.293 309 G HA3 0.469 4.420 3.960 -0.016 0.000 0.293 309 G C -0.889 174.123 174.900 0.186 0.000 1.437 309 G CA 0.406 45.654 45.100 0.247 0.000 0.852 309 G HN 0.146 nan 8.290 nan 0.000 0.499 310 D N -1.210 119.322 120.400 0.221 0.000 2.431 310 D HA 0.172 4.802 4.640 -0.016 0.000 0.213 310 D C 0.408 176.753 176.300 0.076 0.000 1.130 310 D CA 0.225 54.275 54.000 0.082 0.000 0.834 310 D CB 1.307 42.088 40.800 -0.032 0.000 0.985 310 D HN 0.362 nan 8.370 nan 0.000 0.504 311 D N -0.668 119.793 120.400 0.102 0.000 2.017 311 D HA 0.262 4.892 4.640 -0.016 0.000 0.336 311 D C -0.387 175.999 176.300 0.143 0.000 1.104 311 D CA 0.117 54.182 54.000 0.109 0.000 0.965 311 D CB 0.942 41.829 40.800 0.146 0.000 1.864 311 D HN 0.071 nan 8.370 nan 0.000 0.538 312 I N 1.253 121.886 120.570 0.105 0.000 2.582 312 I HA 0.706 4.867 4.170 -0.016 0.000 0.292 312 I C -1.037 175.135 176.117 0.091 0.000 1.066 312 I CA -1.082 60.285 61.300 0.112 0.000 1.053 312 I CB 2.252 40.272 38.000 0.033 0.000 1.241 312 I HN 0.056 nan 8.210 nan 0.000 0.421 313 A N 5.493 128.435 122.820 0.204 0.000 2.371 313 A HA 0.767 5.077 4.320 -0.016 0.000 0.311 313 A C -1.962 175.911 177.584 0.483 0.000 1.068 313 A CA -0.375 51.799 52.037 0.228 0.000 0.744 313 A CB 1.019 20.148 19.000 0.214 0.000 1.239 313 A HN 0.604 nan 8.150 nan 0.000 0.435 314 W N 1.976 123.377 121.300 0.170 0.000 2.475 314 W HA 0.704 5.355 4.660 -0.016 0.000 0.317 314 W C -0.346 176.260 176.519 0.144 0.000 1.046 314 W CA -1.096 56.403 57.345 0.256 0.000 1.215 314 W CB 1.239 30.804 29.460 0.174 0.000 1.335 314 W HN 0.514 nan 8.180 nan 0.000 0.471 315 M N 3.512 123.347 119.600 0.391 0.000 2.393 315 M HA 0.435 4.905 4.480 -0.016 0.000 0.299 315 M C -0.517 175.835 176.300 0.087 0.000 1.103 315 M CA -0.822 54.558 55.300 0.133 0.000 0.910 315 M CB 3.139 35.763 32.600 0.040 0.000 1.659 315 M HN 0.272 nan 8.290 nan 0.000 0.445 316 K N 2.369 122.736 120.400 -0.055 0.000 2.513 316 K HA 0.540 4.850 4.320 -0.016 0.000 0.251 316 K C -1.698 174.818 176.600 -0.141 0.000 0.939 316 K CA -0.540 55.730 56.287 -0.029 0.000 0.793 316 K CB 1.888 34.380 32.500 -0.012 0.000 1.241 316 K HN 0.486 nan 8.250 nan 0.000 0.431 317 F N 3.440 123.387 119.950 -0.005 0.000 2.538 317 F HA 0.017 4.534 4.527 -0.016 0.000 0.371 317 F C 1.166 176.948 175.800 -0.031 0.000 1.087 317 F CA 0.375 58.354 58.000 -0.035 0.000 1.250 317 F CB 0.400 39.361 39.000 -0.066 0.000 1.110 317 F HN 0.601 nan 8.300 nan 0.000 0.570 318 D N 2.018 122.496 120.400 0.131 0.000 2.506 318 D HA 0.372 5.002 4.640 -0.016 0.000 0.272 318 D C 0.993 177.331 176.300 0.062 0.000 1.214 318 D CA -0.344 53.692 54.000 0.061 0.000 1.067 318 D CB 0.339 41.148 40.800 0.014 0.000 1.117 318 D HN 0.444 nan 8.370 nan 0.000 0.578 319 A N -0.777 122.059 122.820 0.027 0.000 2.024 319 A HA -0.190 4.120 4.320 -0.016 0.000 0.220 319 A C 1.792 179.382 177.584 0.010 0.000 1.164 319 A CA 1.261 53.306 52.037 0.014 0.000 0.643 319 A CB -0.600 18.401 19.000 0.002 0.000 0.806 319 A HN 0.473 nan 8.150 nan 0.000 0.451 320 Q N -1.705 118.106 119.800 0.017 0.000 2.425 320 Q HA 0.197 4.527 4.340 -0.016 0.000 0.204 320 Q C 1.285 177.298 176.000 0.022 0.000 0.933 320 Q CA 0.831 56.642 55.803 0.013 0.000 0.939 320 Q CB 0.068 28.813 28.738 0.012 0.000 1.044 320 Q HN 1.024 nan 8.270 nan 0.000 0.513 321 G N 1.265 110.098 108.800 0.054 0.000 2.175 321 G HA2 -0.204 3.746 3.960 -0.016 0.000 0.244 321 G HA3 -0.204 3.746 3.960 -0.016 0.000 0.244 321 G C 0.044 175.073 174.900 0.214 0.000 0.982 321 G CA -0.204 44.947 45.100 0.085 0.000 0.641 321 G HN 0.269 nan 8.290 nan 0.000 0.527 322 N N 0.314 119.100 118.700 0.143 0.000 2.513 322 N HA 0.337 5.067 4.740 -0.016 0.000 0.268 322 N C 0.040 175.579 175.510 0.049 0.000 1.180 322 N CA -0.253 52.860 53.050 0.105 0.000 0.948 322 N CB 1.566 40.072 38.487 0.032 0.000 1.083 322 N HN 0.269 nan 8.380 nan 0.000 0.455 323 L N 3.856 125.014 121.223 -0.108 0.000 2.363 323 L HA 0.150 4.480 4.340 -0.016 0.000 0.286 323 L C 0.055 176.777 176.870 -0.246 0.000 1.106 323 L CA 0.009 54.551 54.840 -0.497 0.000 0.859 323 L CB -0.213 41.476 42.059 -0.617 0.000 1.223 323 L HN 0.227 nan 8.230 nan 0.000 0.446 324 R N 4.591 124.968 120.500 -0.206 0.000 2.297 324 R HA 0.713 5.043 4.340 -0.016 0.000 0.308 324 R C -0.587 175.651 176.300 -0.104 0.000 1.029 324 R CA -0.368 55.653 56.100 -0.133 0.000 0.929 324 R CB 1.389 31.627 30.300 -0.104 0.000 1.046 324 R HN 0.704 nan 8.270 nan 0.000 0.461 325 A N 4.226 126.994 122.820 -0.086 0.000 2.355 325 A HA 0.701 5.012 4.320 -0.016 0.000 0.317 325 A C -0.098 177.468 177.584 -0.029 0.000 1.094 325 A CA -0.859 51.167 52.037 -0.019 0.000 0.764 325 A CB 0.870 19.876 19.000 0.010 0.000 1.230 325 A HN 0.774 nan 8.150 nan 0.000 0.448 326 I N -0.504 120.077 120.570 0.019 0.000 2.740 326 I HA 0.585 4.745 4.170 -0.016 0.000 0.303 326 I C -0.358 175.748 176.117 -0.020 0.000 1.044 326 I CA -1.018 60.270 61.300 -0.019 0.000 1.064 326 I CB 2.060 40.025 38.000 -0.059 0.000 1.249 326 I HN 0.483 nan 8.210 nan 0.000 0.433 327 N N 5.973 124.662 118.700 -0.018 0.000 2.401 327 N HA 0.326 5.056 4.740 -0.016 0.000 0.255 327 N C -1.728 173.664 175.510 -0.198 0.000 1.110 327 N CA -2.479 50.547 53.050 -0.040 0.000 0.949 327 N CB 0.897 39.458 38.487 0.123 0.000 1.110 327 N HN 0.476 nan 8.380 nan 0.000 0.490 328 P HA 0.008 nan 4.420 nan 0.000 0.241 328 P C -0.470 176.586 177.300 -0.407 0.000 1.191 328 P CA 0.694 63.382 63.100 -0.686 0.000 0.771 328 P CB 0.516 31.276 31.700 -1.568 0.000 0.929 329 E N -0.076 119.983 120.200 -0.234 0.000 2.280 329 E HA 0.184 4.524 4.350 -0.016 0.000 0.261 329 E C 0.232 176.809 176.600 -0.038 0.000 1.088 329 E CA -0.485 55.828 56.400 -0.145 0.000 0.915 329 E CB 0.451 30.083 29.700 -0.113 0.000 1.141 329 E HN -0.146 nan 8.360 nan 0.000 0.433 330 N N -0.865 117.799 118.700 -0.061 0.000 2.171 330 N HA 0.170 4.900 4.740 -0.016 0.000 0.212 330 N C -0.606 174.800 175.510 -0.173 0.000 1.184 330 N CA 0.070 53.132 53.050 0.020 0.000 0.888 330 N CB 1.204 39.684 38.487 -0.012 0.000 1.038 330 N HN 0.497 nan 8.380 nan 0.000 0.517 331 G N -1.131 107.482 108.800 -0.311 0.000 2.663 331 G HA2 0.494 4.444 3.960 -0.016 0.000 0.299 331 G HA3 0.494 4.444 3.960 -0.016 0.000 0.299 331 G C -1.819 172.780 174.900 -0.501 0.000 1.372 331 G CA -0.614 44.188 45.100 -0.498 0.000 0.781 331 G HN -0.014 nan 8.290 nan 0.000 0.491 332 F N -0.053 119.920 119.950 0.039 0.000 2.467 332 F HA 0.567 5.084 4.527 -0.017 0.000 0.336 332 F C -0.656 175.215 175.800 0.118 0.000 1.123 332 F CA -1.279 56.775 58.000 0.089 0.000 0.964 332 F CB 2.135 41.232 39.000 0.161 0.000 1.136 332 F HN 0.279 nan 8.300 nan 0.000 0.447 333 F N 3.143 123.110 119.950 0.030 0.000 2.344 333 F HA 0.688 5.205 4.527 -0.016 0.000 0.344 333 F C 0.311 175.910 175.800 -0.335 0.000 1.140 333 F CA -0.982 56.924 58.000 -0.155 0.000 1.256 333 F CB 0.043 38.974 39.000 -0.116 0.000 1.573 333 F HN 0.487 nan 8.300 nan 0.000 0.547 334 G N 2.792 110.975 108.800 -1.028 0.000 2.389 334 G HA2 0.478 4.429 3.960 -0.016 0.000 0.317 334 G HA3 0.478 4.429 3.960 -0.016 0.000 0.317 334 G C -1.039 173.106 174.900 -1.258 0.000 1.137 334 G CA -0.682 43.693 45.100 -1.210 0.000 0.870 334 G HN 0.251 nan 8.290 nan 0.000 0.496 335 V N 1.936 121.441 119.914 -0.682 0.000 2.485 335 V HA 0.238 4.348 4.120 -0.016 0.000 0.287 335 V C 1.470 177.264 176.094 -0.500 0.000 1.022 335 V CA 0.629 62.624 62.300 -0.508 0.000 1.067 335 V CB 0.671 32.327 31.823 -0.279 0.000 0.967 335 V HN 0.984 nan 8.190 nan 0.000 0.479 336 A N 7.914 130.395 122.820 -0.564 0.000 1.854 336 A HA 0.154 4.464 4.320 -0.016 0.000 0.214 336 A C -1.265 175.644 177.584 -1.125 0.000 1.192 336 A CA 0.612 52.143 52.037 -0.844 0.000 0.611 336 A CB -1.153 17.254 19.000 -0.988 0.000 0.832 336 A HN 0.719 nan 8.150 nan 0.000 0.442 337 P HA 0.229 nan 4.420 nan 0.000 0.264 337 P C 0.856 178.042 177.300 -0.190 0.000 1.183 337 P CA 1.972 64.849 63.100 -0.372 0.000 0.763 337 P CB 0.394 31.994 31.700 -0.168 0.000 0.807 338 G N 1.563 110.374 108.800 0.018 0.000 2.241 338 G HA2 -0.215 3.735 3.960 -0.016 0.000 0.244 338 G HA3 -0.215 3.735 3.960 -0.016 0.000 0.244 338 G C 0.217 175.181 174.900 0.107 0.000 0.998 338 G CA 0.065 45.210 45.100 0.075 0.000 0.621 338 G HN 0.601 nan 8.290 nan 0.000 0.519 339 T N 1.945 116.570 114.554 0.118 0.000 2.761 339 T HA 0.589 4.929 4.350 -0.016 0.000 0.296 339 T C 0.366 175.254 174.700 0.313 0.000 0.934 339 T CA 0.738 62.951 62.100 0.189 0.000 1.091 339 T CB 1.391 70.354 68.868 0.159 0.000 0.896 339 T HN 1.415 nan 8.240 nan 0.000 0.515 340 S N 1.601 117.372 115.700 0.117 0.000 2.638 340 S HA 0.435 4.896 4.470 -0.016 0.000 0.274 340 S C 0.937 175.523 174.600 -0.023 0.000 1.157 340 S CA -0.882 57.344 58.200 0.042 0.000 0.826 340 S CB 0.973 64.159 63.200 -0.023 0.000 1.139 340 S HN 0.192 nan 8.310 nan 0.000 0.474 341 V N 1.869 121.757 119.914 -0.044 0.000 2.490 341 V HA -0.139 3.971 4.120 -0.016 0.000 0.250 341 V C 2.524 178.562 176.094 -0.093 0.000 1.061 341 V CA 2.020 64.285 62.300 -0.059 0.000 1.064 341 V CB -0.958 30.834 31.823 -0.052 0.000 0.670 341 V HN 0.858 nan 8.190 nan 0.000 0.461 342 K N 0.241 120.564 120.400 -0.128 0.000 2.057 342 K HA -0.133 4.177 4.320 -0.016 0.000 0.206 342 K C 2.272 178.695 176.600 -0.294 0.000 1.050 342 K CA 1.923 58.094 56.287 -0.193 0.000 0.935 342 K CB -0.339 32.033 32.500 -0.214 0.000 0.715 342 K HN 0.710 nan 8.250 nan 0.000 0.439 343 T N -1.926 112.431 114.554 -0.328 0.000 3.031 343 T HA 0.006 4.347 4.350 -0.016 0.000 0.254 343 T C 0.903 175.536 174.700 -0.112 0.000 1.060 343 T CA 0.429 62.253 62.100 -0.460 0.000 1.135 343 T CB 0.152 68.727 68.868 -0.487 0.000 0.896 343 T HN -0.078 nan 8.240 nan 0.000 0.472 344 N N 1.566 120.230 118.700 -0.059 0.000 2.732 344 N HA 0.284 5.014 4.740 -0.016 0.000 0.235 344 N C -2.506 172.982 175.510 -0.038 0.000 1.466 344 N CA -1.764 51.277 53.050 -0.015 0.000 0.751 344 N CB 1.716 40.218 38.487 0.024 0.000 1.317 344 N HN 0.045 nan 8.380 nan 0.000 0.525 345 P HA -0.052 nan 4.420 nan 0.000 0.218 345 P C 0.748 178.015 177.300 -0.054 0.000 1.149 345 P CA 0.926 63.996 63.100 -0.049 0.000 0.817 345 P CB 0.610 32.281 31.700 -0.048 0.000 0.785 346 N N 0.379 119.045 118.700 -0.057 0.000 2.244 346 N HA -0.078 4.652 4.740 -0.016 0.000 0.183 346 N C 1.902 177.350 175.510 -0.102 0.000 1.016 346 N CA 1.381 54.390 53.050 -0.068 0.000 0.866 346 N CB -0.725 37.724 38.487 -0.064 0.000 0.980 346 N HN 0.126 nan 8.380 nan 0.000 0.430 347 A N 1.734 124.479 122.820 -0.125 0.000 1.898 347 A HA -0.054 4.256 4.320 -0.016 0.000 0.216 347 A C 2.147 179.594 177.584 -0.228 0.000 1.181 347 A CA 0.715 52.623 52.037 -0.216 0.000 0.620 347 A CB -0.386 18.497 19.000 -0.195 0.000 0.819 347 A HN 0.081 nan 8.150 nan 0.000 0.442 348 I N 0.179 120.676 120.570 -0.123 0.000 2.194 348 I HA -0.270 3.890 4.170 -0.016 0.000 0.246 348 I C 2.225 178.285 176.117 -0.095 0.000 1.093 348 I CA 1.828 63.079 61.300 -0.082 0.000 1.355 348 I CB -1.154 36.822 38.000 -0.039 0.000 1.046 348 I HN 0.398 nan 8.210 nan 0.000 0.413 349 K N 0.094 120.445 120.400 -0.082 0.000 2.057 349 K HA -0.105 4.205 4.320 -0.016 0.000 0.206 349 K C 2.043 178.601 176.600 -0.070 0.000 1.050 349 K CA 1.717 57.967 56.287 -0.061 0.000 0.935 349 K CB -0.273 32.201 32.500 -0.043 0.000 0.715 349 K HN 0.291 nan 8.250 nan 0.000 0.439 350 T N 2.161 116.659 114.554 -0.094 0.000 2.788 350 T HA -0.095 4.245 4.350 -0.016 0.000 0.268 350 T C 1.760 176.397 174.700 -0.104 0.000 1.044 350 T CA 1.339 63.392 62.100 -0.078 0.000 1.139 350 T CB -0.230 68.606 68.868 -0.054 0.000 0.867 350 T HN 0.390 nan 8.240 nan 0.000 0.454 351 I N -0.837 119.626 120.570 -0.179 0.000 3.812 351 I HA 0.240 4.401 4.170 -0.016 0.000 0.320 351 I C 1.446 177.521 176.117 -0.069 0.000 1.276 351 I CA 0.301 61.491 61.300 -0.183 0.000 1.164 351 I CB -0.386 37.415 38.000 -0.331 0.000 1.009 351 I HN 0.101 nan 8.210 nan 0.000 0.431 352 Q N 2.521 122.261 119.800 -0.100 0.000 2.360 352 Q HA 0.164 4.494 4.340 -0.016 0.000 0.202 352 Q C -0.111 175.897 176.000 0.014 0.000 0.915 352 Q CA 0.196 55.912 55.803 -0.145 0.000 0.943 352 Q CB 0.350 29.009 28.738 -0.131 0.000 1.064 352 Q HN 0.661 nan 8.270 nan 0.000 0.511 353 K N -0.972 119.452 120.400 0.041 0.000 2.527 353 K HA 0.303 4.614 4.320 -0.016 0.000 0.260 353 K C -0.694 175.970 176.600 0.106 0.000 0.937 353 K CA -0.886 55.456 56.287 0.091 0.000 0.826 353 K CB 1.113 33.660 32.500 0.078 0.000 1.359 353 K HN -0.206 nan 8.250 nan 0.000 0.434 354 N N 0.245 119.042 118.700 0.162 0.000 2.721 354 N HA -0.134 4.596 4.740 -0.016 0.000 0.249 354 N C -1.249 174.383 175.510 0.204 0.000 1.072 354 N CA 1.517 54.699 53.050 0.219 0.000 0.710 354 N CB -1.299 37.299 38.487 0.185 0.000 0.993 354 N HN 0.789 nan 8.380 nan 0.000 0.547 355 T N 0.729 115.396 114.554 0.189 0.000 2.841 355 T HA 0.654 4.995 4.350 -0.016 0.000 0.283 355 T C 0.681 175.454 174.700 0.123 0.000 1.000 355 T CA -0.487 61.644 62.100 0.052 0.000 0.977 355 T CB 1.958 70.730 68.868 -0.159 0.000 0.979 355 T HN 0.058 nan 8.240 nan 0.000 0.446 356 I N 3.138 123.740 120.570 0.054 0.000 2.336 356 I HA 0.455 4.616 4.170 -0.016 0.000 0.292 356 I C -0.839 175.292 176.117 0.024 0.000 0.991 356 I CA -0.655 60.753 61.300 0.180 0.000 1.227 356 I CB 0.931 39.021 38.000 0.150 0.000 1.366 356 I HN 0.492 nan 8.210 nan 0.000 0.466 357 F N 3.120 123.250 119.950 0.300 0.000 2.458 357 F HA 0.520 5.037 4.527 -0.017 0.000 0.330 357 F C 0.354 176.306 175.800 0.254 0.000 1.082 357 F CA -0.482 57.674 58.000 0.262 0.000 0.995 357 F CB 2.117 41.290 39.000 0.287 0.000 1.170 357 F HN 0.236 nan 8.300 nan 0.000 0.478 358 T N 2.534 117.298 114.554 0.350 0.000 2.881 358 T HA 0.253 4.594 4.350 -0.016 0.000 0.291 358 T C -0.463 174.338 174.700 0.168 0.000 0.990 358 T CA -0.843 61.401 62.100 0.241 0.000 0.976 358 T CB 0.906 69.877 68.868 0.171 0.000 0.970 358 T HN 0.610 nan 8.240 nan 0.000 0.438 359 N N 0.303 119.107 118.700 0.174 0.000 2.776 359 N HA -0.138 4.592 4.740 -0.016 0.000 0.250 359 N C 0.114 175.715 175.510 0.151 0.000 1.112 359 N CA 1.115 54.261 53.050 0.161 0.000 0.733 359 N CB -1.774 36.661 38.487 -0.088 0.000 1.097 359 N HN 0.701 nan 8.380 nan 0.000 0.558 360 V N -3.232 116.825 119.914 0.239 0.000 3.234 360 V HA 0.926 5.036 4.120 -0.016 0.000 0.317 360 V C 0.931 177.176 176.094 0.252 0.000 1.081 360 V CA -0.516 61.945 62.300 0.268 0.000 1.037 360 V CB 1.673 33.745 31.823 0.416 0.000 1.148 360 V HN 0.274 nan 8.190 nan 0.000 0.453 361 A N 0.922 123.863 122.820 0.201 0.000 2.304 361 A HA 0.618 4.929 4.320 -0.016 0.000 0.271 361 A C 0.023 177.665 177.584 0.097 0.000 1.091 361 A CA -0.424 51.686 52.037 0.121 0.000 0.812 361 A CB 0.510 19.526 19.000 0.027 0.000 1.056 361 A HN 1.052 nan 8.150 nan 0.000 0.489 362 E N 0.339 120.576 120.200 0.061 0.000 2.210 362 E HA 0.460 4.801 4.350 -0.016 0.000 0.266 362 E C -0.249 176.344 176.600 -0.012 0.000 0.883 362 E CA -0.552 55.863 56.400 0.025 0.000 0.761 362 E CB 1.263 30.983 29.700 0.033 0.000 1.156 362 E HN 0.790 nan 8.360 nan 0.000 0.412 363 T N 0.638 115.162 114.554 -0.050 0.000 2.849 363 T HA 0.109 4.450 4.350 -0.016 0.000 0.284 363 T C 1.301 175.954 174.700 -0.079 0.000 1.004 363 T CA -0.073 61.974 62.100 -0.089 0.000 1.021 363 T CB 1.428 70.218 68.868 -0.129 0.000 1.013 363 T HN 0.439 nan 8.240 nan 0.000 0.527 364 S N 0.013 115.666 115.700 -0.078 0.000 2.474 364 S HA -0.102 4.359 4.470 -0.016 0.000 0.235 364 S C 1.120 175.673 174.600 -0.078 0.000 0.997 364 S CA 0.659 58.821 58.200 -0.063 0.000 0.949 364 S CB -0.609 62.559 63.200 -0.053 0.000 0.766 364 S HN 0.899 nan 8.310 nan 0.000 0.517 365 D N 0.589 120.928 120.400 -0.102 0.000 2.325 365 D HA 0.267 4.898 4.640 -0.016 0.000 0.225 365 D C 1.218 177.415 176.300 -0.172 0.000 1.096 365 D CA 0.363 54.289 54.000 -0.123 0.000 0.844 365 D CB -0.700 40.025 40.800 -0.125 0.000 0.925 365 D HN 0.534 nan 8.370 nan 0.000 0.513 366 G N -0.796 107.908 108.800 -0.161 0.000 2.149 366 G HA2 -0.103 3.847 3.960 -0.016 0.000 0.235 366 G HA3 -0.103 3.847 3.960 -0.016 0.000 0.235 366 G C 0.513 175.226 174.900 -0.312 0.000 1.018 366 G CA -0.092 44.891 45.100 -0.195 0.000 0.728 366 G HN 0.790 nan 8.290 nan 0.000 0.508 367 G N -1.572 107.061 108.800 -0.279 0.000 2.613 367 G HA2 0.912 4.862 3.960 -0.016 0.000 0.303 367 G HA3 0.912 4.862 3.960 -0.016 0.000 0.303 367 G C 0.178 175.058 174.900 -0.033 0.000 1.312 367 G CA 0.123 45.071 45.100 -0.254 0.000 1.036 367 G HN 1.537 nan 8.290 nan 0.000 0.513 368 V N -3.014 116.922 119.914 0.036 0.000 2.881 368 V HA 0.852 4.962 4.120 -0.016 0.000 0.316 368 V C -1.162 174.809 176.094 -0.205 0.000 1.070 368 V CA -1.177 61.040 62.300 -0.138 0.000 0.976 368 V CB 1.594 33.179 31.823 -0.395 0.000 1.038 368 V HN 0.695 nan 8.190 nan 0.000 0.446 369 Y N 2.312 122.399 120.300 -0.355 0.000 2.571 369 Y HA 0.810 5.350 4.550 -0.016 0.000 0.341 369 Y C -1.391 174.395 175.900 -0.190 0.000 1.076 369 Y CA -0.872 56.953 58.100 -0.458 0.000 1.029 369 Y CB 2.301 40.614 38.460 -0.246 0.000 1.308 369 Y HN 1.105 nan 8.280 nan 0.000 0.461 370 W N 1.102 122.217 121.300 -0.308 0.000 3.057 370 W HA 0.603 5.253 4.660 -0.018 0.000 0.328 370 W C -1.572 174.794 176.519 -0.256 0.000 1.232 370 W CA -1.099 56.119 57.345 -0.212 0.000 1.187 370 W CB 0.157 29.539 29.460 -0.130 0.000 1.417 370 W HN 0.352 nan 8.180 nan 0.000 0.569 371 E N 0.962 121.251 120.200 0.150 0.000 2.502 371 E HA 0.384 4.725 4.350 -0.016 0.000 0.261 371 E C 1.222 177.930 176.600 0.181 0.000 0.974 371 E CA 2.374 58.843 56.400 0.115 0.000 0.936 371 E CB 0.289 30.044 29.700 0.091 0.000 0.926 371 E HN 1.196 nan 8.360 nan 0.000 0.459 372 G N 2.781 111.642 108.800 0.101 0.000 2.179 372 G HA2 -0.356 3.594 3.960 -0.016 0.000 0.260 372 G HA3 -0.356 3.594 3.960 -0.016 0.000 0.260 372 G C 0.940 175.896 174.900 0.093 0.000 0.977 372 G CA 0.366 45.530 45.100 0.106 0.000 0.641 372 G HN 0.614 nan 8.290 nan 0.000 0.533 373 I N 0.235 120.780 120.570 -0.043 0.000 2.454 373 I HA 0.011 4.172 4.170 -0.016 0.000 0.254 373 I C 1.358 177.366 176.117 -0.181 0.000 1.156 373 I CA 1.782 62.935 61.300 -0.245 0.000 1.433 373 I CB -0.009 37.386 38.000 -1.009 0.000 1.082 373 I HN 0.267 nan 8.210 nan 0.000 0.432 374 D N 2.004 122.320 120.400 -0.139 0.000 2.746 374 D HA -0.226 4.404 4.640 -0.016 0.000 0.236 374 D C -0.345 175.919 176.300 -0.060 0.000 1.129 374 D CA 1.264 55.225 54.000 -0.065 0.000 0.691 374 D CB -0.812 39.956 40.800 -0.052 0.000 1.077 374 D HN 0.830 nan 8.370 nan 0.000 0.432 375 E N -1.134 119.031 120.200 -0.057 0.000 2.352 375 E HA 0.669 5.009 4.350 -0.016 0.000 0.280 375 E C -2.931 173.724 176.600 0.091 0.000 0.930 375 E CA -1.635 54.763 56.400 -0.003 0.000 0.765 375 E CB 1.902 31.584 29.700 -0.031 0.000 1.219 375 E HN -0.020 nan 8.360 nan 0.000 0.434 376 P HA 0.275 nan 4.420 nan 0.000 0.276 376 P C -0.603 176.733 177.300 0.060 0.000 1.244 376 P CA -0.527 62.621 63.100 0.081 0.000 0.801 376 P CB 1.102 32.822 31.700 0.034 0.000 1.006 377 L N 0.814 122.041 121.223 0.007 0.000 2.344 377 L HA 0.575 4.905 4.340 -0.016 0.000 0.272 377 L C 0.873 177.715 176.870 -0.047 0.000 1.035 377 L CA -1.129 53.676 54.840 -0.059 0.000 0.807 377 L CB 1.337 43.289 42.059 -0.178 0.000 1.237 377 L HN 0.444 nan 8.230 nan 0.000 0.442 378 A N 2.835 125.625 122.820 -0.049 0.000 2.351 378 A HA 0.523 4.834 4.320 -0.016 0.000 0.257 378 A C -2.300 175.256 177.584 -0.046 0.000 1.087 378 A CA -1.194 50.819 52.037 -0.040 0.000 0.798 378 A CB -0.449 18.528 19.000 -0.039 0.000 1.033 378 A HN 0.457 nan 8.150 nan 0.000 0.488 379 P HA 0.278 nan 4.420 nan 0.000 0.262 379 P C 1.015 178.290 177.300 -0.042 0.000 1.182 379 P CA 1.750 64.828 63.100 -0.038 0.000 0.761 379 P CB 0.631 32.313 31.700 -0.030 0.000 0.795 380 G N 1.246 110.019 108.800 -0.045 0.000 2.313 380 G HA2 -0.208 3.742 3.960 -0.016 0.000 0.215 380 G HA3 -0.208 3.742 3.960 -0.016 0.000 0.215 380 G C -0.052 174.815 174.900 -0.054 0.000 1.023 380 G CA -0.204 44.869 45.100 -0.045 0.000 0.626 380 G HN 0.543 nan 8.290 nan 0.000 0.503 381 V N 3.535 123.409 119.914 -0.067 0.000 2.455 381 V HA 0.557 4.668 4.120 -0.016 0.000 0.273 381 V C 1.008 177.046 176.094 -0.093 0.000 1.045 381 V CA 0.601 62.851 62.300 -0.084 0.000 0.976 381 V CB 0.791 32.553 31.823 -0.101 0.000 0.993 381 V HN 0.812 nan 8.190 nan 0.000 0.475 382 T N 3.418 117.926 114.554 -0.077 0.000 2.948 382 T HA 0.813 5.154 4.350 -0.016 0.000 0.285 382 T C -0.518 174.148 174.700 -0.057 0.000 1.019 382 T CA -0.781 61.284 62.100 -0.058 0.000 1.013 382 T CB 1.866 70.716 68.868 -0.030 0.000 1.117 382 T HN 0.294 nan 8.240 nan 0.000 0.533 383 I N 0.930 121.501 120.570 0.002 0.000 2.474 383 I HA 0.383 4.543 4.170 -0.016 0.000 0.294 383 I C -0.194 175.987 176.117 0.108 0.000 1.005 383 I CA -0.810 60.515 61.300 0.041 0.000 1.113 383 I CB 2.358 40.433 38.000 0.126 0.000 1.289 383 I HN 0.657 nan 8.210 nan 0.000 0.436 384 T N 4.049 118.645 114.554 0.070 0.000 2.771 384 T HA 0.288 4.628 4.350 -0.016 0.000 0.281 384 T C 0.232 174.972 174.700 0.067 0.000 0.982 384 T CA -0.619 61.529 62.100 0.079 0.000 0.978 384 T CB 1.225 70.122 68.868 0.047 0.000 0.930 384 T HN 0.755 nan 8.240 nan 0.000 0.447 385 S N 3.690 119.431 115.700 0.069 0.000 2.617 385 S HA 0.103 4.563 4.470 -0.016 0.000 0.259 385 S C 1.510 176.135 174.600 0.041 0.000 1.301 385 S CA -0.867 57.323 58.200 -0.016 0.000 0.984 385 S CB 0.314 63.477 63.200 -0.061 0.000 0.954 385 S HN 0.922 nan 8.310 nan 0.000 0.572 386 W N 0.481 121.752 121.300 -0.049 0.000 2.721 386 W HA 0.117 4.767 4.660 -0.016 0.000 0.245 386 W C 0.341 176.863 176.519 0.004 0.000 1.276 386 W CA 0.351 57.695 57.345 -0.002 0.000 1.342 386 W CB -0.793 28.675 29.460 0.014 0.000 1.135 386 W HN 0.634 nan 8.180 nan 0.000 0.654 387 K N 1.178 121.173 120.400 -0.675 0.000 2.410 387 K HA -0.049 4.261 4.320 -0.016 0.000 0.200 387 K C 0.333 176.773 176.600 -0.267 0.000 1.023 387 K CA 0.071 55.964 56.287 -0.657 0.000 1.149 387 K CB -0.450 31.620 32.500 -0.717 0.000 0.859 387 K HN -0.099 nan 8.250 nan 0.000 0.514 388 N N 2.186 120.804 118.700 -0.137 0.000 2.740 388 N HA -0.186 4.545 4.740 -0.016 0.000 0.248 388 N C -1.592 173.900 175.510 -0.031 0.000 1.062 388 N CA 0.983 54.005 53.050 -0.047 0.000 0.704 388 N CB -0.865 37.603 38.487 -0.032 0.000 0.968 388 N HN 0.237 nan 8.380 nan 0.000 0.547 389 K N 0.041 120.433 120.400 -0.014 0.000 2.422 389 K HA 0.282 4.593 4.320 -0.016 0.000 0.251 389 K C -0.401 176.253 176.600 0.089 0.000 0.933 389 K CA -0.984 55.318 56.287 0.025 0.000 0.798 389 K CB 1.349 33.858 32.500 0.015 0.000 1.238 389 K HN 0.062 nan 8.250 nan 0.000 0.428 390 E N 1.133 121.380 120.200 0.078 0.000 2.481 390 E HA -0.076 4.264 4.350 -0.016 0.000 0.263 390 E C -1.071 175.642 176.600 0.188 0.000 0.992 390 E CA 0.839 57.302 56.400 0.104 0.000 0.938 390 E CB 0.573 30.301 29.700 0.047 0.000 0.933 390 E HN 0.436 nan 8.360 nan 0.000 0.453 391 W N 2.462 123.756 121.300 -0.011 0.000 3.138 391 W HA 0.344 4.994 4.660 -0.016 0.000 0.331 391 W C -0.818 175.697 176.519 -0.008 0.000 1.166 391 W CA -0.553 56.794 57.345 0.004 0.000 1.212 391 W CB 1.172 30.653 29.460 0.034 0.000 1.399 391 W HN 0.328 nan 8.180 nan 0.000 0.514 392 R N 4.543 124.581 120.500 -0.770 0.000 2.686 392 R HA 0.343 4.673 4.340 -0.016 0.000 0.286 392 R C -2.020 173.487 176.300 -1.321 0.000 0.969 392 R CA -1.738 53.946 56.100 -0.694 0.000 0.898 392 R CB 1.995 32.057 30.300 -0.398 0.000 1.183 392 R HN 0.144 nan 8.270 nan 0.000 0.456 393 P HA -0.156 nan 4.420 nan 0.000 0.224 393 P C 0.319 177.428 177.300 -0.318 0.000 1.142 393 P CA 1.114 63.980 63.100 -0.390 0.000 0.778 393 P CB 0.328 32.028 31.700 -0.001 0.000 0.764 394 Q N -0.606 118.968 119.800 -0.376 0.000 2.206 394 Q HA 0.131 4.461 4.340 -0.016 0.000 0.265 394 Q C -0.542 175.310 176.000 -0.247 0.000 0.866 394 Q CA -0.063 55.609 55.803 -0.218 0.000 1.073 394 Q CB -0.221 28.427 28.738 -0.151 0.000 1.165 394 Q HN 0.092 nan 8.270 nan 0.000 0.465 395 D N -0.796 119.375 120.400 -0.380 0.000 2.385 395 D HA 0.049 4.679 4.640 -0.016 0.000 0.254 395 D C 0.575 176.847 176.300 -0.047 0.000 1.053 395 D CA -0.381 53.457 54.000 -0.269 0.000 0.992 395 D CB 1.139 41.647 40.800 -0.487 0.000 1.145 395 D HN 0.128 nan 8.370 nan 0.000 0.523 396 E N -0.156 120.056 120.200 0.020 0.000 2.047 396 E HA -0.090 4.250 4.350 -0.016 0.000 0.191 396 E C -0.230 176.470 176.600 0.168 0.000 0.987 396 E CA 0.786 57.233 56.400 0.079 0.000 0.799 396 E CB 0.361 30.096 29.700 0.059 0.000 0.752 396 E HN 0.367 nan 8.360 nan 0.000 0.449 397 E N 1.708 122.060 120.200 0.253 0.000 2.319 397 E HA 0.226 4.567 4.350 -0.016 0.000 0.268 397 E C -2.218 174.674 176.600 0.488 0.000 1.050 397 E CA -2.142 54.449 56.400 0.318 0.000 0.878 397 E CB 0.788 30.665 29.700 0.296 0.000 1.066 397 E HN 0.196 nan 8.360 nan 0.000 0.406 398 P HA -0.022 nan 4.420 nan 0.000 0.269 398 P C 0.994 178.271 177.300 -0.039 0.000 1.215 398 P CA -0.098 63.120 63.100 0.196 0.000 0.780 398 P CB 0.532 32.275 31.700 0.071 0.000 0.898 399 C N 0.607 119.522 119.300 -0.642 0.000 2.464 399 C HA 0.422 4.872 4.460 -0.016 0.000 0.278 399 C C 1.121 176.016 174.990 -0.159 0.000 1.375 399 C CA 0.402 58.770 59.018 -1.083 0.000 1.761 399 C CB -1.337 25.352 27.740 -1.752 0.000 1.944 399 C HN 0.619 nan 8.230 nan 0.000 0.509 400 A N 0.159 122.934 122.820 -0.075 0.000 2.355 400 A HA 0.568 4.878 4.320 -0.016 0.000 0.324 400 A C -0.351 176.997 177.584 -0.393 0.000 1.117 400 A CA -0.368 51.631 52.037 -0.063 0.000 0.785 400 A CB 0.096 19.120 19.000 0.040 0.000 1.254 400 A HN 0.606 nan 8.150 nan 0.000 0.453 401 H N 1.905 120.336 119.070 -1.067 0.000 2.815 401 H HA 0.099 4.645 4.556 -0.016 0.000 0.350 401 H C -1.794 173.226 175.328 -0.512 0.000 1.080 401 H CA -0.829 54.542 56.048 -1.128 0.000 1.433 401 H CB 1.262 30.025 29.762 -1.664 0.000 1.432 401 H HN 0.258 nan 8.280 nan 0.000 0.592 402 P HA -0.101 nan 4.420 nan 0.000 0.222 402 P C 0.710 177.851 177.300 -0.265 0.000 1.147 402 P CA 1.249 64.086 63.100 -0.438 0.000 0.790 402 P CB 0.260 31.708 31.700 -0.419 0.000 0.780 403 N N -0.984 117.648 118.700 -0.114 0.000 2.235 403 N HA 0.004 4.735 4.740 -0.016 0.000 0.209 403 N C -0.205 175.295 175.510 -0.017 0.000 1.122 403 N CA -0.163 52.888 53.050 0.001 0.000 0.845 403 N CB -0.215 38.315 38.487 0.072 0.000 1.004 403 N HN -0.028 nan 8.380 nan 0.000 0.499 404 S N -0.270 115.379 115.700 -0.085 0.000 2.576 404 S HA 0.321 4.781 4.470 -0.016 0.000 0.272 404 S C 0.113 174.578 174.600 -0.225 0.000 1.352 404 S CA -0.328 57.808 58.200 -0.106 0.000 1.021 404 S CB 1.106 64.240 63.200 -0.111 0.000 0.887 404 S HN 0.107 nan 8.310 nan 0.000 0.542 405 R N 0.462 120.837 120.500 -0.209 0.000 2.771 405 R HA 0.510 4.840 4.340 -0.016 0.000 0.274 405 R C -1.127 175.030 176.300 -0.238 0.000 0.987 405 R CA -0.666 55.154 56.100 -0.466 0.000 0.908 405 R CB 1.387 31.244 30.300 -0.738 0.000 1.213 405 R HN 0.795 nan 8.270 nan 0.000 0.468 406 F N -1.269 118.476 119.950 -0.342 0.000 2.492 406 F HA 0.711 5.229 4.527 -0.015 0.000 0.327 406 F C -0.266 175.369 175.800 -0.276 0.000 1.079 406 F CA -1.450 56.299 58.000 -0.418 0.000 0.967 406 F CB 1.315 40.029 39.000 -0.477 0.000 1.169 406 F HN 0.343 nan 8.300 nan 0.000 0.472 407 C N 3.119 122.440 119.300 0.035 0.000 2.407 407 C HA 0.768 5.218 4.460 -0.016 0.000 0.328 407 C C -0.700 174.341 174.990 0.085 0.000 1.137 407 C CA 0.114 59.223 59.018 0.151 0.000 1.390 407 C CB -0.018 27.830 27.740 0.180 0.000 1.989 407 C HN 1.118 nan 8.230 nan 0.000 0.432 408 T N 6.651 121.284 114.554 0.131 0.000 2.909 408 T HA 0.631 4.971 4.350 -0.016 0.000 0.299 408 T C -3.002 171.667 174.700 -0.052 0.000 1.073 408 T CA -0.990 61.141 62.100 0.052 0.000 0.999 408 T CB 1.946 70.863 68.868 0.081 0.000 1.098 408 T HN 0.467 nan 8.240 nan 0.000 0.477 409 P HA 0.259 nan 4.420 nan 0.000 0.271 409 P C 0.076 177.182 177.300 -0.323 0.000 1.220 409 P CA -0.119 62.880 63.100 -0.169 0.000 0.768 409 P CB 0.613 32.267 31.700 -0.077 0.000 0.848 410 A N 3.446 125.900 122.820 -0.610 0.000 1.972 410 A HA -0.169 4.141 4.320 -0.016 0.000 0.219 410 A C 2.083 179.267 177.584 -0.667 0.000 1.169 410 A CA 2.076 53.509 52.037 -1.007 0.000 0.635 410 A CB -1.555 16.600 19.000 -1.408 0.000 0.810 410 A HN 0.580 nan 8.150 nan 0.000 0.446 411 S N -0.410 115.065 115.700 -0.374 0.000 2.469 411 S HA -0.219 4.241 4.470 -0.016 0.000 0.238 411 S C 1.615 176.165 174.600 -0.084 0.000 0.998 411 S CA 1.397 59.525 58.200 -0.120 0.000 0.957 411 S CB -0.465 62.810 63.200 0.126 0.000 0.764 411 S HN 0.716 nan 8.310 nan 0.000 0.514 412 Q N -0.156 119.592 119.800 -0.087 0.000 2.451 412 Q HA 0.196 4.526 4.340 -0.016 0.000 0.206 412 Q C 0.702 176.693 176.000 -0.016 0.000 0.947 412 Q CA -0.002 55.784 55.803 -0.029 0.000 0.937 412 Q CB -0.028 28.701 28.738 -0.014 0.000 1.025 412 Q HN 0.662 nan 8.270 nan 0.000 0.511 413 C N 3.028 122.321 119.300 -0.012 0.000 2.648 413 C HA 0.101 4.551 4.460 -0.016 0.000 0.415 413 C C -0.903 174.079 174.990 -0.013 0.000 1.366 413 C CA -1.632 57.401 59.018 0.024 0.000 1.756 413 C CB 0.462 28.270 27.740 0.113 0.000 2.549 413 C HN 0.347 nan 8.230 nan 0.000 0.597 414 P HA -0.049 nan 4.420 nan 0.000 0.226 414 P C 0.572 177.871 177.300 -0.002 0.000 1.153 414 P CA 1.401 64.497 63.100 -0.007 0.000 0.777 414 P CB -0.204 31.489 31.700 -0.010 0.000 0.794 415 I N -4.648 115.918 120.570 -0.007 0.000 3.856 415 I HA 0.344 4.504 4.170 -0.016 0.000 0.330 415 I C 0.340 176.462 176.117 0.008 0.000 1.546 415 I CA -1.083 60.219 61.300 0.004 0.000 1.132 415 I CB -0.216 37.785 38.000 0.001 0.000 1.157 415 I HN -0.340 nan 8.210 nan 0.000 0.440 416 I N 2.413 122.971 120.570 -0.021 0.000 2.775 416 I HA -0.002 4.158 4.170 -0.016 0.000 0.290 416 I C 0.492 176.641 176.117 0.054 0.000 1.203 416 I CA 0.536 61.791 61.300 -0.075 0.000 1.433 416 I CB 0.302 38.115 38.000 -0.312 0.000 1.354 416 I HN 0.350 nan 8.210 nan 0.000 0.579 417 D N 8.540 129.026 120.400 0.143 0.000 2.382 417 D HA 0.176 4.806 4.640 -0.016 0.000 0.245 417 D C -1.668 174.826 176.300 0.322 0.000 1.120 417 D CA -1.063 53.082 54.000 0.242 0.000 0.890 417 D CB 1.101 42.099 40.800 0.330 0.000 1.201 417 D HN 0.347 nan 8.370 nan 0.000 0.433 418 P HA -0.038 nan 4.420 nan 0.000 0.225 418 P C 0.089 177.506 177.300 0.195 0.000 1.148 418 P CA 0.667 63.896 63.100 0.214 0.000 0.779 418 P CB 0.159 31.945 31.700 0.143 0.000 0.780 419 A N -0.555 122.396 122.820 0.219 0.000 2.460 419 A HA 0.075 4.385 4.320 -0.016 0.000 0.258 419 A C 1.597 179.238 177.584 0.095 0.000 1.300 419 A CA -0.651 51.453 52.037 0.111 0.000 0.913 419 A CB -1.416 17.633 19.000 0.081 0.000 1.031 419 A HN 0.327 nan 8.150 nan 0.000 0.512 420 W N 0.573 121.896 121.300 0.039 0.000 2.468 420 W HA -0.027 4.623 4.660 -0.017 0.000 0.262 420 W C -0.061 176.444 176.519 -0.023 0.000 1.241 420 W CA 1.288 58.645 57.345 0.021 0.000 1.232 420 W CB -0.221 29.269 29.460 0.049 0.000 1.124 420 W HN 0.504 nan 8.180 nan 0.000 0.597 421 E N 0.887 120.649 120.200 -0.730 0.000 2.603 421 E HA 0.089 4.429 4.350 -0.016 0.000 0.211 421 E C 0.044 176.412 176.600 -0.386 0.000 0.995 421 E CA -0.148 55.791 56.400 -0.768 0.000 0.990 421 E CB 0.623 29.716 29.700 -1.011 0.000 1.036 421 E HN -0.103 nan 8.360 nan 0.000 0.475 422 S N 3.413 118.965 115.700 -0.246 0.000 2.537 422 S HA 0.017 4.478 4.470 -0.016 0.000 0.286 422 S C -1.289 173.218 174.600 -0.156 0.000 1.299 422 S CA -0.873 57.229 58.200 -0.164 0.000 1.067 422 S CB 0.666 63.798 63.200 -0.112 0.000 0.864 422 S HN 0.188 nan 8.310 nan 0.000 0.494 423 P HA -0.137 nan 4.420 nan 0.000 0.221 423 P C 1.154 178.391 177.300 -0.105 0.000 1.150 423 P CA 0.868 63.895 63.100 -0.121 0.000 0.800 423 P CB 0.138 31.777 31.700 -0.102 0.000 0.787 424 E N 0.548 120.690 120.200 -0.096 0.000 2.481 424 E HA 0.092 4.432 4.350 -0.016 0.000 0.195 424 E C 0.992 177.533 176.600 -0.099 0.000 1.047 424 E CA 0.791 57.139 56.400 -0.087 0.000 0.867 424 E CB -0.778 28.879 29.700 -0.071 0.000 0.858 424 E HN 0.166 nan 8.360 nan 0.000 0.513 425 G N 0.633 109.363 108.800 -0.116 0.000 2.795 425 G HA2 -0.201 3.749 3.960 -0.016 0.000 0.664 425 G HA3 -0.201 3.749 3.960 -0.016 0.000 0.664 425 G C -0.153 174.634 174.900 -0.189 0.000 1.381 425 G CA -0.125 44.895 45.100 -0.134 0.000 0.853 425 G HN 0.746 nan 8.290 nan 0.000 0.545 426 V N -2.106 117.644 119.914 -0.273 0.000 2.630 426 V HA 0.890 5.000 4.120 -0.016 0.000 0.305 426 V C -2.113 173.778 176.094 -0.339 0.000 1.046 426 V CA -1.966 60.028 62.300 -0.510 0.000 0.934 426 V CB 2.161 33.311 31.823 -1.121 0.000 1.003 426 V HN 0.896 nan 8.190 nan 0.000 0.451 427 P HA 0.401 nan 4.420 nan 0.000 0.287 427 P C -0.782 176.538 177.300 0.034 0.000 1.294 427 P CA -0.170 62.894 63.100 -0.061 0.000 0.776 427 P CB 1.019 32.722 31.700 0.004 0.000 0.889 428 I N 4.074 124.656 120.570 0.020 0.000 2.342 428 I HA 0.173 4.334 4.170 -0.016 0.000 0.291 428 I C 1.356 177.528 176.117 0.092 0.000 1.010 428 I CA -0.033 61.316 61.300 0.082 0.000 1.308 428 I CB 0.686 38.714 38.000 0.046 0.000 1.400 428 I HN 0.426 nan 8.210 nan 0.000 0.488 429 E N 3.617 123.887 120.200 0.117 0.000 2.490 429 E HA 0.275 4.616 4.350 -0.016 0.000 0.209 429 E C 0.682 177.366 176.600 0.138 0.000 0.971 429 E CA -0.138 56.321 56.400 0.099 0.000 0.988 429 E CB 1.238 30.964 29.700 0.043 0.000 1.029 429 E HN 0.795 nan 8.360 nan 0.000 0.496 430 G N 0.957 109.860 108.800 0.172 0.000 2.733 430 G HA2 0.595 4.545 3.960 -0.016 0.000 0.297 430 G HA3 0.595 4.545 3.960 -0.016 0.000 0.297 430 G C -1.331 173.682 174.900 0.187 0.000 1.422 430 G CA -0.633 44.612 45.100 0.241 0.000 0.942 430 G HN -0.034 nan 8.290 nan 0.000 0.510 431 I N 1.440 122.100 120.570 0.150 0.000 2.436 431 I HA 0.438 4.598 4.170 -0.016 0.000 0.289 431 I C -0.588 175.431 176.117 -0.163 0.000 1.010 431 I CA -0.722 60.565 61.300 -0.023 0.000 1.098 431 I CB 2.136 40.128 38.000 -0.013 0.000 1.266 431 I HN 0.209 nan 8.210 nan 0.000 0.434 432 I N 5.786 126.205 120.570 -0.252 0.000 2.404 432 I HA 0.413 4.574 4.170 -0.016 0.000 0.293 432 I C -0.818 175.043 176.117 -0.426 0.000 0.992 432 I CA -0.463 60.714 61.300 -0.205 0.000 1.149 432 I CB 1.315 39.291 38.000 -0.040 0.000 1.315 432 I HN 0.273 nan 8.210 nan 0.000 0.446 433 F N 3.135 123.049 119.950 -0.060 0.000 2.483 433 F HA 0.884 5.402 4.527 -0.015 0.000 0.329 433 F C 0.775 176.399 175.800 -0.294 0.000 1.064 433 F CA -0.797 57.130 58.000 -0.121 0.000 0.986 433 F CB 2.013 40.931 39.000 -0.138 0.000 1.218 433 F HN 0.492 nan 8.300 nan 0.000 0.484 434 G N -0.559 108.247 108.800 0.010 0.000 2.368 434 G HA2 0.555 4.506 3.960 -0.016 0.000 0.293 434 G HA3 0.555 4.506 3.960 -0.016 0.000 0.293 434 G C -1.335 173.408 174.900 -0.263 0.000 1.467 434 G CA -0.072 44.725 45.100 -0.505 0.000 0.804 434 G HN 1.032 nan 8.290 nan 0.000 0.535 435 G N -1.033 107.570 108.800 -0.328 0.000 2.634 435 G HA2 0.618 4.568 3.960 -0.016 0.000 0.309 435 G HA3 0.618 4.568 3.960 -0.016 0.000 0.309 435 G C -1.350 173.430 174.900 -0.199 0.000 1.299 435 G CA -0.959 44.006 45.100 -0.226 0.000 0.798 435 G HN 0.582 nan 8.290 nan 0.000 0.490 436 R N 0.910 121.243 120.500 -0.278 0.000 2.196 436 R HA 0.465 4.795 4.340 -0.016 0.000 0.340 436 R C -0.624 175.630 176.300 -0.076 0.000 1.043 436 R CA -0.476 55.442 56.100 -0.304 0.000 0.883 436 R CB 0.829 30.793 30.300 -0.559 0.000 1.078 436 R HN 0.107 nan 8.270 nan 0.000 0.462 437 R N 4.138 124.670 120.500 0.053 0.000 2.412 437 R HA 0.193 4.523 4.340 -0.016 0.000 0.304 437 R C -2.017 174.326 176.300 0.071 0.000 1.066 437 R CA -2.208 53.915 56.100 0.040 0.000 0.923 437 R CB 1.579 31.904 30.300 0.042 0.000 1.156 437 R HN 0.430 nan 8.270 nan 0.000 0.513 438 P HA -0.022 nan 4.420 nan 0.000 0.223 438 P C -0.116 177.184 177.300 0.000 0.000 1.151 438 P CA 0.712 63.853 63.100 0.069 0.000 0.787 438 P CB 0.629 32.352 31.700 0.038 0.000 0.788 439 A N -1.651 121.134 122.820 -0.059 0.000 2.454 439 A HA 0.659 4.969 4.320 -0.016 0.000 0.302 439 A C 0.956 178.203 177.584 -0.563 0.000 1.079 439 A CA -0.021 51.899 52.037 -0.194 0.000 0.731 439 A CB 1.177 20.129 19.000 -0.080 0.000 1.299 439 A HN 0.171 nan 8.150 nan 0.000 0.413 440 G N -0.414 107.873 108.800 -0.855 0.000 2.417 440 G HA2 -0.174 3.776 3.960 -0.016 0.000 0.233 440 G HA3 -0.174 3.776 3.960 -0.016 0.000 0.233 440 G C 0.300 174.733 174.900 -0.779 0.000 1.103 440 G CA 0.372 44.430 45.100 -1.736 0.000 0.647 440 G HN 1.658 nan 8.290 nan 0.000 0.512 441 V N 3.684 123.364 119.914 -0.389 0.000 2.383 441 V HA 0.492 4.602 4.120 -0.016 0.000 0.275 441 V C -1.540 174.573 176.094 0.031 0.000 1.036 441 V CA -1.411 60.922 62.300 0.054 0.000 0.889 441 V CB 1.539 33.445 31.823 0.138 0.000 0.985 441 V HN 0.175 nan 8.190 nan 0.000 0.459 442 P HA 0.070 nan 4.420 nan 0.000 0.271 442 P C 0.857 178.005 177.300 -0.255 0.000 1.233 442 P CA -0.375 62.630 63.100 -0.157 0.000 0.789 442 P CB 0.656 32.342 31.700 -0.024 0.000 0.951 443 L N 2.565 123.366 121.223 -0.704 0.000 2.013 443 L HA -0.068 4.263 4.340 -0.016 0.000 0.212 443 L C 0.527 177.190 176.870 -0.345 0.000 1.073 443 L CA 2.136 56.585 54.840 -0.653 0.000 0.753 443 L CB -0.176 41.224 42.059 -1.099 0.000 0.890 443 L HN 0.212 nan 8.230 nan 0.000 0.432 444 V N -0.941 118.876 119.914 -0.162 0.000 2.891 444 V HA 0.454 4.564 4.120 -0.016 0.000 0.304 444 V C -1.612 174.685 176.094 0.338 0.000 1.171 444 V CA -0.594 61.753 62.300 0.079 0.000 0.943 444 V CB 1.906 33.764 31.823 0.057 0.000 1.037 444 V HN 0.368 nan 8.190 nan 0.000 0.427 445 Y N 2.368 122.856 120.300 0.313 0.000 2.644 445 Y HA 0.828 5.368 4.550 -0.016 0.000 0.338 445 Y C -0.838 175.403 175.900 0.569 0.000 1.119 445 Y CA -1.047 57.287 58.100 0.390 0.000 1.060 445 Y CB 1.637 40.244 38.460 0.245 0.000 1.294 445 Y HN 0.704 nan 8.280 nan 0.000 0.472 446 E N 1.844 122.483 120.200 0.731 0.000 2.187 446 E HA 0.707 5.047 4.350 -0.016 0.000 0.268 446 E C -0.930 175.929 176.600 0.433 0.000 0.896 446 E CA -1.125 55.551 56.400 0.459 0.000 0.766 446 E CB 1.797 31.791 29.700 0.490 0.000 1.142 446 E HN 1.041 nan 8.360 nan 0.000 0.408 447 A N 4.128 127.084 122.820 0.227 0.000 2.425 447 A HA 0.146 4.457 4.320 -0.016 0.000 0.242 447 A C 0.874 178.720 177.584 0.436 0.000 1.077 447 A CA -0.119 52.129 52.037 0.352 0.000 0.781 447 A CB 0.273 19.333 19.000 0.099 0.000 1.020 447 A HN 0.847 nan 8.150 nan 0.000 0.494 448 L N 0.951 122.524 121.223 0.584 0.000 2.418 448 L HA 0.086 4.417 4.340 -0.016 0.000 0.218 448 L C 0.956 177.986 176.870 0.266 0.000 1.125 448 L CA 1.092 56.110 54.840 0.298 0.000 0.835 448 L CB -0.512 41.545 42.059 -0.003 0.000 0.953 448 L HN 0.900 nan 8.230 nan 0.000 0.454 449 S N -3.840 112.038 115.700 0.296 0.000 2.636 449 S HA 0.027 4.487 4.470 -0.016 0.000 0.266 449 S C -0.111 174.683 174.600 0.323 0.000 1.147 449 S CA -0.924 57.438 58.200 0.270 0.000 0.815 449 S CB 0.158 63.494 63.200 0.227 0.000 1.119 449 S HN 0.200 nan 8.310 nan 0.000 0.470 450 W N 1.161 122.550 121.300 0.149 0.000 2.335 450 W HA -0.178 4.472 4.660 -0.017 0.000 0.311 450 W C 1.537 178.190 176.519 0.223 0.000 1.213 450 W CA 2.436 59.888 57.345 0.178 0.000 1.274 450 W CB -0.387 29.155 29.460 0.137 0.000 1.148 450 W HN 0.865 nan 8.180 nan 0.000 0.498 451 Q N -1.010 118.954 119.800 0.274 0.000 2.084 451 Q HA -0.246 4.084 4.340 -0.016 0.000 0.202 451 Q C 2.292 178.400 176.000 0.180 0.000 0.978 451 Q CA 2.110 58.029 55.803 0.192 0.000 0.844 451 Q CB -1.343 27.531 28.738 0.227 0.000 0.898 451 Q HN 0.479 nan 8.270 nan 0.000 0.426 452 H N -0.670 118.463 119.070 0.106 0.000 2.352 452 H HA -0.102 4.445 4.556 -0.016 0.000 0.299 452 H C 1.843 177.268 175.328 0.163 0.000 1.097 452 H CA 1.248 57.373 56.048 0.128 0.000 1.311 452 H CB -0.006 29.814 29.762 0.096 0.000 1.377 452 H HN 0.386 nan 8.280 nan 0.000 0.504 453 G N 0.152 108.930 108.800 -0.036 0.000 2.408 453 G HA2 -0.185 3.766 3.960 -0.016 0.000 0.217 453 G HA3 -0.185 3.766 3.960 -0.016 0.000 0.217 453 G C 1.861 176.641 174.900 -0.199 0.000 1.150 453 G CA 0.856 45.874 45.100 -0.136 0.000 0.776 453 G HN 0.336 nan 8.290 nan 0.000 0.542 454 V N 0.499 120.272 119.914 -0.236 0.000 2.407 454 V HA -0.128 3.983 4.120 -0.016 0.000 0.248 454 V C 2.307 178.349 176.094 -0.088 0.000 1.055 454 V CA 1.742 63.951 62.300 -0.151 0.000 1.049 454 V CB -0.642 31.155 31.823 -0.042 0.000 0.662 454 V HN 0.415 nan 8.190 nan 0.000 0.455 455 F N 0.830 120.708 119.950 -0.120 0.000 2.134 455 F HA -0.178 4.339 4.527 -0.017 0.000 0.299 455 F C 2.204 177.892 175.800 -0.187 0.000 1.097 455 F CA 1.795 59.750 58.000 -0.075 0.000 1.264 455 F CB -0.362 38.649 39.000 0.019 0.000 1.001 455 F HN -0.036 nan 8.300 nan 0.000 0.479 456 V N 0.739 120.461 119.914 -0.320 0.000 2.343 456 V HA -0.256 3.854 4.120 -0.016 0.000 0.247 456 V C 2.771 178.421 176.094 -0.740 0.000 1.051 456 V CA 1.964 64.013 62.300 -0.417 0.000 1.036 456 V CB -1.665 30.043 31.823 -0.192 0.000 0.654 456 V HN 0.579 nan 8.190 nan 0.000 0.451 457 G N -0.384 107.654 108.800 -1.269 0.000 2.421 457 G HA2 -0.224 3.727 3.960 -0.016 0.000 0.216 457 G HA3 -0.224 3.727 3.960 -0.016 0.000 0.216 457 G C 1.772 175.921 174.900 -1.252 0.000 1.171 457 G CA 1.006 44.651 45.100 -2.425 0.000 0.775 457 G HN 0.615 nan 8.290 nan 0.000 0.543 458 A N 0.893 123.373 122.820 -0.567 0.000 1.972 458 A HA 0.306 4.616 4.320 -0.016 0.000 0.219 458 A C 2.557 180.061 177.584 -0.134 0.000 1.169 458 A CA 2.089 54.142 52.037 0.026 0.000 0.635 458 A CB -0.472 18.622 19.000 0.156 0.000 0.810 458 A HN 0.861 nan 8.150 nan 0.000 0.446 459 A N -1.182 121.371 122.820 -0.445 0.000 2.251 459 A HA 0.450 4.760 4.320 -0.016 0.000 0.209 459 A C 0.946 178.384 177.584 -0.243 0.000 1.187 459 A CA -0.293 51.521 52.037 -0.371 0.000 0.823 459 A CB -0.496 18.102 19.000 -0.670 0.000 0.846 459 A HN 0.533 nan 8.150 nan 0.000 0.486 460 M N 0.609 120.060 119.600 -0.248 0.000 2.250 460 M HA 0.173 4.643 4.480 -0.016 0.000 0.337 460 M C 0.244 176.436 176.300 -0.180 0.000 1.161 460 M CA 1.033 56.242 55.300 -0.151 0.000 1.088 460 M CB 0.317 32.826 32.600 -0.151 0.000 1.639 460 M HN 0.313 nan 8.290 nan 0.000 0.447 461 R N 0.764 121.164 120.500 -0.168 0.000 2.774 461 R HA 0.723 5.053 4.340 -0.016 0.000 0.272 461 R C -1.377 174.827 176.300 -0.160 0.000 1.000 461 R CA -0.845 55.093 56.100 -0.270 0.000 0.906 461 R CB 2.414 32.453 30.300 -0.435 0.000 1.227 461 R HN 0.665 nan 8.270 nan 0.000 0.468 462 S N 0.124 115.719 115.700 -0.175 0.000 2.535 462 S HA 0.106 4.567 4.470 -0.016 0.000 0.272 462 S C -1.515 172.998 174.600 -0.144 0.000 1.149 462 S CA -0.771 57.343 58.200 -0.144 0.000 0.888 462 S CB 1.651 64.772 63.200 -0.132 0.000 1.110 462 S HN 0.594 nan 8.310 nan 0.000 0.463 463 E N 2.696 122.814 120.200 -0.138 0.000 2.417 463 E HA 0.437 4.777 4.350 -0.016 0.000 0.261 463 E C 0.649 177.179 176.600 -0.116 0.000 1.000 463 E CA -0.039 56.291 56.400 -0.116 0.000 0.919 463 E CB 0.751 30.389 29.700 -0.103 0.000 0.955 463 E HN 0.711 nan 8.360 nan 0.000 0.455 474 V N 3.525 123.413 119.914 -0.043 0.000 2.623 474 V HA 0.416 4.527 4.120 -0.016 0.000 0.304 474 V C -0.482 175.568 176.094 -0.073 0.000 1.054 474 V CA -0.879 61.392 62.300 -0.050 0.000 0.882 474 V CB 1.899 33.697 31.823 -0.041 0.000 1.002 474 V HN 0.647 nan 8.190 nan 0.000 0.424 475 I N 5.724 126.239 120.570 -0.092 0.000 2.291 475 I HA 0.413 4.573 4.170 -0.016 0.000 0.290 475 I C 0.195 176.200 176.117 -0.186 0.000 1.050 475 I CA 0.000 61.216 61.300 -0.140 0.000 1.245 475 I CB 0.938 38.846 38.000 -0.153 0.000 1.405 475 I HN 0.586 nan 8.210 nan 0.000 0.478 476 M N 5.068 124.562 119.600 -0.178 0.000 2.342 476 M HA 0.417 4.888 4.480 -0.016 0.000 0.332 476 M C 0.173 176.293 176.300 -0.300 0.000 1.166 476 M CA -0.562 54.636 55.300 -0.171 0.000 1.086 476 M CB 1.062 33.603 32.600 -0.098 0.000 1.541 476 M HN 0.303 nan 8.290 nan 0.000 0.462 477 H N 1.227 120.088 119.070 -0.349 0.000 2.610 477 H HA 0.161 4.707 4.556 -0.016 0.000 0.336 477 H C -0.915 174.240 175.328 -0.289 0.000 1.087 477 H CA 0.368 56.124 56.048 -0.487 0.000 1.405 477 H CB 1.002 30.029 29.762 -1.225 0.000 1.460 477 H HN 0.544 nan 8.280 nan 0.000 0.538 478 D N 4.192 124.520 120.400 -0.119 0.000 2.714 478 D HA 0.148 4.778 4.640 -0.016 0.000 0.264 478 D C -2.720 173.553 176.300 -0.045 0.000 1.231 478 D CA -1.711 52.247 54.000 -0.070 0.000 0.802 478 D CB 0.891 41.659 40.800 -0.053 0.000 1.319 478 D HN 0.252 nan 8.370 nan 0.000 0.528 479 P HA 0.022 nan 4.420 nan 0.000 0.263 479 P C 0.267 177.704 177.300 0.229 0.000 1.195 479 P CA -0.008 63.124 63.100 0.054 0.000 0.762 479 P CB 0.040 31.731 31.700 -0.015 0.000 0.799 480 F N 1.403 121.283 119.950 -0.118 0.000 3.048 480 F HA -0.294 4.223 4.527 -0.016 0.000 0.287 480 F C 1.461 177.344 175.800 0.139 0.000 0.796 480 F CA 1.065 59.063 58.000 -0.003 0.000 1.111 480 F CB -2.665 36.445 39.000 0.183 0.000 1.320 480 F HN 0.584 nan 8.300 nan 0.000 0.430 481 A N -1.528 121.413 122.820 0.201 0.000 2.798 481 A HA -0.302 4.008 4.320 -0.016 0.000 0.282 481 A C 1.397 179.159 177.584 0.295 0.000 1.464 481 A CA 1.715 53.909 52.037 0.261 0.000 0.844 481 A CB -1.328 17.859 19.000 0.312 0.000 1.006 481 A HN 0.442 nan 8.150 nan 0.000 0.577 482 M N -1.640 117.947 119.600 -0.021 0.000 2.346 482 M HA 0.148 4.618 4.480 -0.016 0.000 0.280 482 M C 1.617 177.335 176.300 -0.970 0.000 1.075 482 M CA 0.398 55.427 55.300 -0.452 0.000 0.989 482 M CB -0.347 31.723 32.600 -0.884 0.000 1.447 482 M HN 0.635 nan 8.290 nan 0.000 0.511 483 R N 1.697 121.873 120.500 -0.539 0.000 2.103 483 R HA -0.141 4.189 4.340 -0.016 0.000 0.242 483 R C -1.082 174.942 176.300 -0.461 0.000 1.142 483 R CA 1.671 57.548 56.100 -0.373 0.000 0.960 483 R CB -0.823 29.389 30.300 -0.146 0.000 0.858 483 R HN 0.178 nan 8.270 nan 0.000 0.439 484 P HA 0.027 nan 4.420 nan 0.000 0.249 484 P C -0.174 176.583 177.300 -0.905 0.000 1.229 484 P CA 0.849 63.409 63.100 -0.900 0.000 0.788 484 P CB 0.176 31.086 31.700 -1.317 0.000 1.072 485 F N -3.549 116.211 119.950 -0.316 0.000 2.817 485 F HA 0.306 4.823 4.527 -0.016 0.000 0.333 485 F C 0.621 176.262 175.800 -0.265 0.000 1.085 485 F CA -1.028 56.804 58.000 -0.279 0.000 1.170 485 F CB -0.658 38.173 39.000 -0.282 0.000 1.066 485 F HN -0.315 nan 8.300 nan 0.000 0.564 486 F N 1.140 121.056 119.950 -0.056 0.000 2.602 486 F HA 0.318 4.835 4.527 -0.016 0.000 0.385 486 F C 1.676 177.445 175.800 -0.052 0.000 1.063 486 F CA -0.020 57.900 58.000 -0.134 0.000 1.233 486 F CB 0.313 39.144 39.000 -0.282 0.000 1.067 486 F HN 0.097 nan 8.300 nan 0.000 0.564 487 G N 2.823 111.769 108.800 0.245 0.000 2.985 487 G HA2 0.180 4.130 3.960 -0.016 0.000 0.209 487 G HA3 0.180 4.130 3.960 -0.016 0.000 0.209 487 G C -0.534 174.566 174.900 0.334 0.000 1.165 487 G CA 0.432 45.678 45.100 0.243 0.000 0.776 487 G HN 0.685 nan 8.290 nan 0.000 0.541 488 Y N -2.999 117.375 120.300 0.124 0.000 2.818 488 Y HA 0.447 4.987 4.550 -0.016 0.000 0.341 488 Y C -0.737 175.191 175.900 0.047 0.000 1.283 488 Y CA -2.236 55.906 58.100 0.069 0.000 1.075 488 Y CB 0.121 38.603 38.460 0.037 0.000 1.370 488 Y HN -0.154 nan 8.280 nan 0.000 0.448 489 N N 1.762 120.482 118.700 0.034 0.000 2.315 489 N HA -0.127 4.604 4.740 -0.016 0.000 0.270 489 N C 0.532 175.871 175.510 -0.283 0.000 1.329 489 N CA 0.434 53.429 53.050 -0.092 0.000 0.860 489 N CB 0.103 38.599 38.487 0.016 0.000 1.095 489 N HN 0.788 nan 8.380 nan 0.000 0.487 490 F N 4.565 124.169 119.950 -0.576 0.000 2.202 490 F HA 0.017 4.535 4.527 -0.017 0.000 0.301 490 F C 1.976 177.559 175.800 -0.361 0.000 1.082 490 F CA 1.774 59.283 58.000 -0.818 0.000 1.313 490 F CB -0.551 37.816 39.000 -1.056 0.000 1.024 490 F HN 0.557 nan 8.300 nan 0.000 0.495 491 G N 0.645 109.209 108.800 -0.393 0.000 2.418 491 G HA2 -0.231 3.719 3.960 -0.016 0.000 0.217 491 G HA3 -0.231 3.719 3.960 -0.016 0.000 0.217 491 G C 1.784 176.577 174.900 -0.178 0.000 1.158 491 G CA 0.606 45.494 45.100 -0.353 0.000 0.771 491 G HN 0.205 nan 8.290 nan 0.000 0.545 492 K N -0.065 120.306 120.400 -0.047 0.000 2.097 492 K HA -0.075 4.235 4.320 -0.016 0.000 0.205 492 K C 2.056 178.809 176.600 0.255 0.000 1.050 492 K CA 0.829 57.191 56.287 0.125 0.000 0.938 492 K CB -0.657 31.985 32.500 0.237 0.000 0.718 492 K HN 0.506 nan 8.250 nan 0.000 0.442 493 Y N 1.906 122.198 120.300 -0.013 0.000 2.181 493 Y HA -0.164 4.376 4.550 -0.017 0.000 0.288 493 Y C 1.985 177.943 175.900 0.098 0.000 1.146 493 Y CA 1.296 59.444 58.100 0.080 0.000 1.164 493 Y CB -0.348 37.977 38.460 -0.225 0.000 0.982 493 Y HN -0.096 nan 8.280 nan 0.000 0.515 494 L N -0.224 120.987 121.223 -0.019 0.000 2.046 494 L HA -0.210 4.120 4.340 -0.016 0.000 0.208 494 L C 2.808 179.736 176.870 0.096 0.000 1.077 494 L CA 1.183 55.981 54.840 -0.070 0.000 0.747 494 L CB -0.992 40.897 42.059 -0.283 0.000 0.896 494 L HN 0.354 nan 8.230 nan 0.000 0.432 495 A N -0.724 122.154 122.820 0.096 0.000 1.933 495 A HA -0.285 4.025 4.320 -0.016 0.000 0.218 495 A C 2.103 179.820 177.584 0.221 0.000 1.175 495 A CA 1.847 53.972 52.037 0.147 0.000 0.628 495 A CB -0.759 18.307 19.000 0.110 0.000 0.814 495 A HN 0.501 nan 8.150 nan 0.000 0.444 496 H N -2.052 117.094 119.070 0.126 0.000 2.321 496 H HA -0.183 4.363 4.556 -0.016 0.000 0.300 496 H C 1.756 177.170 175.328 0.144 0.000 1.087 496 H CA 2.135 58.242 56.048 0.098 0.000 1.319 496 H CB -0.406 29.401 29.762 0.074 0.000 1.379 496 H HN 0.612 nan 8.280 nan 0.000 0.501 497 W N 0.584 121.844 121.300 -0.066 0.000 2.338 497 W HA -0.139 4.510 4.660 -0.017 0.000 0.304 497 W C 2.457 179.172 176.519 0.328 0.000 1.212 497 W CA 1.483 58.860 57.345 0.052 0.000 1.264 497 W CB -0.500 28.939 29.460 -0.035 0.000 1.142 497 W HN 0.203 nan 8.180 nan 0.000 0.512 498 L N 0.117 121.636 121.223 0.493 0.000 2.131 498 L HA -0.239 4.091 4.340 -0.016 0.000 0.210 498 L C 2.625 179.754 176.870 0.432 0.000 1.092 498 L CA 1.648 56.791 54.840 0.506 0.000 0.759 498 L CB -1.216 41.052 42.059 0.348 0.000 0.903 498 L HN 0.012 nan 8.230 nan 0.000 0.435 499 S N -0.879 114.985 115.700 0.274 0.000 2.474 499 S HA -0.145 4.315 4.470 -0.016 0.000 0.235 499 S C 1.962 176.608 174.600 0.076 0.000 0.997 499 S CA 0.634 58.950 58.200 0.194 0.000 0.949 499 S CB -0.202 63.066 63.200 0.113 0.000 0.766 499 S HN 0.264 nan 8.310 nan 0.000 0.517 500 M N 1.700 121.313 119.600 0.022 0.000 2.279 500 M HA 0.119 4.590 4.480 -0.016 0.000 0.264 500 M C 2.435 178.462 176.300 -0.455 0.000 1.062 500 M CA 1.283 56.444 55.300 -0.232 0.000 1.099 500 M CB -1.810 30.689 32.600 -0.169 0.000 1.394 500 M HN 0.575 nan 8.290 nan 0.000 0.426 501 A N -1.162 121.425 122.820 -0.388 0.000 2.168 501 A HA -0.110 4.201 4.320 -0.016 0.000 0.215 501 A C 1.544 178.811 177.584 -0.528 0.000 1.152 501 A CA 0.903 52.624 52.037 -0.527 0.000 0.716 501 A CB -0.803 17.979 19.000 -0.363 0.000 0.794 501 A HN 0.521 nan 8.150 nan 0.000 0.465 502 H N -0.529 118.452 119.070 -0.147 0.000 2.549 502 H HA 0.162 4.708 4.556 -0.016 0.000 0.279 502 H C -0.176 175.069 175.328 -0.138 0.000 1.018 502 H CA -0.097 55.888 56.048 -0.105 0.000 1.175 502 H CB 0.212 29.946 29.762 -0.047 0.000 1.485 502 H HN 0.424 nan 8.280 nan 0.000 0.543 503 R N 1.958 122.359 120.500 -0.165 0.000 2.242 503 R HA 0.107 4.437 4.340 -0.016 0.000 0.334 503 R C -1.636 174.531 176.300 -0.221 0.000 1.071 503 R CA -1.513 54.467 56.100 -0.201 0.000 0.922 503 R CB 0.659 30.764 30.300 -0.325 0.000 1.023 503 R HN 0.070 nan 8.270 nan 0.000 0.458 504 P HA -0.193 nan 4.420 nan 0.000 0.218 504 P C 0.774 177.985 177.300 -0.149 0.000 1.148 504 P CA 1.160 64.183 63.100 -0.128 0.000 0.822 504 P CB 0.315 31.968 31.700 -0.078 0.000 0.784 505 A N -0.788 121.939 122.820 -0.156 0.000 2.178 505 A HA 0.370 4.681 4.320 -0.016 0.000 0.211 505 A C 1.287 178.753 177.584 -0.195 0.000 1.157 505 A CA 0.330 52.284 52.037 -0.139 0.000 0.780 505 A CB -0.972 17.972 19.000 -0.093 0.000 0.828 505 A HN 0.227 nan 8.150 nan 0.000 0.476 506 A N 0.822 123.428 122.820 -0.356 0.000 2.520 506 A HA 0.358 4.668 4.320 -0.016 0.000 0.245 506 A C 0.113 177.487 177.584 -0.350 0.000 1.072 506 A CA 0.008 51.692 52.037 -0.589 0.000 0.761 506 A CB -0.154 18.085 19.000 -1.268 0.000 1.004 506 A HN 0.409 nan 8.150 nan 0.000 0.499 507 K N 3.355 123.692 120.400 -0.105 0.000 2.231 507 K HA 0.331 4.642 4.320 -0.016 0.000 0.275 507 K C -0.948 175.688 176.600 0.059 0.000 1.105 507 K CA 0.063 56.342 56.287 -0.013 0.000 0.931 507 K CB 0.553 33.086 32.500 0.055 0.000 1.296 507 K HN 0.627 nan 8.250 nan 0.000 0.446 508 L N 5.452 126.617 121.223 -0.097 0.000 2.360 508 L HA 0.202 4.532 4.340 -0.016 0.000 0.276 508 L C -1.663 175.273 176.870 0.109 0.000 1.121 508 L CA -1.935 52.829 54.840 -0.127 0.000 0.845 508 L CB -0.141 41.656 42.059 -0.437 0.000 1.143 508 L HN 0.345 nan 8.230 nan 0.000 0.452 509 P HA 0.083 nan 4.420 nan 0.000 0.272 509 P C -0.700 176.763 177.300 0.272 0.000 1.230 509 P CA -0.583 62.666 63.100 0.248 0.000 0.788 509 P CB 0.710 32.574 31.700 0.273 0.000 0.949 510 K N 1.406 121.884 120.400 0.130 0.000 2.382 510 K HA 0.252 4.562 4.320 -0.016 0.000 0.275 510 K C -0.312 176.206 176.600 -0.136 0.000 1.009 510 K CA -0.104 56.155 56.287 -0.048 0.000 0.970 510 K CB -0.025 32.371 32.500 -0.174 0.000 0.934 510 K HN 0.376 nan 8.250 nan 0.000 0.479 511 I N 4.883 125.298 120.570 -0.259 0.000 2.404 511 I HA 0.311 4.472 4.170 -0.016 0.000 0.293 511 I C -0.813 175.033 176.117 -0.451 0.000 0.992 511 I CA -0.740 60.426 61.300 -0.223 0.000 1.149 511 I CB 0.927 38.903 38.000 -0.039 0.000 1.315 511 I HN 0.479 nan 8.210 nan 0.000 0.446 512 F N 3.854 123.806 119.950 0.003 0.000 2.579 512 F HA 0.512 5.030 4.527 -0.014 0.000 0.324 512 F C 0.096 175.845 175.800 -0.086 0.000 1.058 512 F CA -0.710 57.291 58.000 0.001 0.000 0.944 512 F CB 1.482 40.513 39.000 0.053 0.000 1.245 512 F HN 0.373 nan 8.300 nan 0.000 0.477 513 H N 1.345 120.313 119.070 -0.171 0.000 2.589 513 H HA 0.679 5.225 4.556 -0.016 0.000 0.351 513 H C -1.544 173.599 175.328 -0.310 0.000 1.074 513 H CA -0.621 55.224 56.048 -0.337 0.000 1.203 513 H CB 1.934 31.223 29.762 -0.788 0.000 1.558 513 H HN 0.576 nan 8.280 nan 0.000 0.522 514 V N 2.463 122.039 119.914 -0.563 0.000 3.019 514 V HA 0.549 4.659 4.120 -0.016 0.000 0.317 514 V C -0.472 175.217 176.094 -0.674 0.000 1.094 514 V CA -1.076 60.854 62.300 -0.618 0.000 1.000 514 V CB 2.101 33.288 31.823 -1.061 0.000 1.060 514 V HN 0.892 nan 8.190 nan 0.000 0.443 515 N N 1.132 119.492 118.700 -0.567 0.000 2.594 515 N HA 0.332 5.062 4.740 -0.016 0.000 0.280 515 N C -0.514 174.830 175.510 -0.276 0.000 1.156 515 N CA -0.562 52.271 53.050 -0.360 0.000 0.831 515 N CB 1.320 39.754 38.487 -0.089 0.000 1.379 515 N HN 0.925 nan 8.380 nan 0.000 0.536 516 W N 2.319 123.336 121.300 -0.471 0.000 3.047 516 W HA 0.178 4.829 4.660 -0.014 0.000 0.250 516 W C 0.130 176.146 176.519 -0.839 0.000 1.314 516 W CA -0.424 56.449 57.345 -0.787 0.000 1.540 516 W CB 0.250 28.901 29.460 -1.349 0.000 1.127 516 W HN 0.478 nan 8.180 nan 0.000 0.679 517 F N -0.023 119.935 119.950 0.013 0.000 2.698 517 F HA 0.292 4.810 4.527 -0.015 0.000 0.304 517 F C 1.221 177.178 175.800 0.261 0.000 1.108 517 F CA -0.808 57.246 58.000 0.090 0.000 1.263 517 F CB -0.337 38.701 39.000 0.064 0.000 1.013 517 F HN -0.383 nan 8.300 nan 0.000 0.532 518 R N 2.019 122.668 120.500 0.248 0.000 2.590 518 R HA 0.241 4.571 4.340 -0.016 0.000 0.274 518 R C -0.363 176.072 176.300 0.224 0.000 1.061 518 R CA 0.345 56.541 56.100 0.161 0.000 1.081 518 R CB 0.570 30.881 30.300 0.019 0.000 0.984 518 R HN 0.138 nan 8.270 nan 0.000 0.448 519 K N 1.882 122.352 120.400 0.116 0.000 2.328 519 K HA 0.177 4.487 4.320 -0.016 0.000 0.246 519 K C -0.864 175.745 176.600 0.014 0.000 0.955 519 K CA -0.982 55.339 56.287 0.057 0.000 0.817 519 K CB 1.499 33.977 32.500 -0.035 0.000 1.208 519 K HN 0.654 nan 8.250 nan 0.000 0.432 520 D N 0.765 121.169 120.400 0.006 0.000 2.447 520 D HA -0.020 4.610 4.640 -0.016 0.000 0.265 520 D C 0.926 177.216 176.300 -0.017 0.000 1.250 520 D CA -0.376 53.624 54.000 -0.000 0.000 1.046 520 D CB 0.522 41.328 40.800 0.010 0.000 1.095 520 D HN 0.427 nan 8.370 nan 0.000 0.555 521 K N 0.188 120.581 120.400 -0.011 0.000 2.280 521 K HA -0.172 4.138 4.320 -0.016 0.000 0.202 521 K C 0.348 176.935 176.600 -0.021 0.000 1.047 521 K CA 1.174 57.453 56.287 -0.014 0.000 0.942 521 K CB -0.667 31.829 32.500 -0.007 0.000 0.739 521 K HN 0.497 nan 8.250 nan 0.000 0.457 522 N N 0.167 118.852 118.700 -0.024 0.000 2.336 522 N HA 0.072 4.803 4.740 -0.016 0.000 0.189 522 N C 0.519 175.997 175.510 -0.053 0.000 1.113 522 N CA 0.354 53.386 53.050 -0.031 0.000 0.858 522 N CB 0.619 39.092 38.487 -0.024 0.000 0.970 522 N HN 0.494 nan 8.380 nan 0.000 0.471 523 G N 1.554 110.312 108.800 -0.068 0.000 2.157 523 G HA2 -0.325 3.625 3.960 -0.016 0.000 0.248 523 G HA3 -0.325 3.625 3.960 -0.016 0.000 0.248 523 G C 0.062 174.848 174.900 -0.189 0.000 0.979 523 G CA -0.001 45.029 45.100 -0.118 0.000 0.650 523 G HN 0.403 nan 8.290 nan 0.000 0.529 524 K N 0.257 120.580 120.400 -0.128 0.000 2.174 524 K HA 0.591 4.901 4.320 -0.016 0.000 0.275 524 K C 0.158 176.708 176.600 -0.082 0.000 1.015 524 K CA -0.927 55.284 56.287 -0.126 0.000 0.933 524 K CB 0.280 32.760 32.500 -0.032 0.000 1.025 524 K HN -0.003 nan 8.250 nan 0.000 0.463 525 F N 4.247 124.225 119.950 0.046 0.000 2.578 525 F HA -0.031 4.487 4.527 -0.015 0.000 0.376 525 F C 1.373 177.202 175.800 0.049 0.000 1.085 525 F CA -0.326 57.707 58.000 0.054 0.000 1.260 525 F CB 0.461 39.491 39.000 0.050 0.000 1.095 525 F HN 0.500 nan 8.300 nan 0.000 0.573 526 L N 3.716 125.107 121.223 0.280 0.000 2.313 526 L HA -0.079 4.251 4.340 -0.016 0.000 0.214 526 L C 0.359 177.384 176.870 0.258 0.000 1.119 526 L CA 0.675 55.633 54.840 0.198 0.000 0.809 526 L CB 0.013 42.158 42.059 0.142 0.000 0.933 526 L HN 0.588 nan 8.230 nan 0.000 0.449 527 W N 1.440 122.745 121.300 0.008 0.000 2.656 527 W HA 0.264 4.913 4.660 -0.018 0.000 0.327 527 W C -2.031 174.403 176.519 -0.141 0.000 1.041 527 W CA -1.766 55.526 57.345 -0.087 0.000 1.229 527 W CB 2.044 31.418 29.460 -0.144 0.000 1.397 527 W HN -0.184 nan 8.180 nan 0.000 0.479 528 P HA 0.026 nan 4.420 nan 0.000 0.221 528 P C 0.969 177.916 177.300 -0.588 0.000 1.150 528 P CA 1.720 64.505 63.100 -0.526 0.000 0.800 528 P CB 0.611 31.997 31.700 -0.524 0.000 0.787 529 G N -0.449 107.748 108.800 -1.005 0.000 2.601 529 G HA2 -0.247 3.704 3.960 -0.016 0.000 0.252 529 G HA3 -0.247 3.704 3.960 -0.016 0.000 0.252 529 G C 0.024 174.569 174.900 -0.592 0.000 1.294 529 G CA -0.199 44.406 45.100 -0.825 0.000 0.912 529 G HN 0.152 nan 8.290 nan 0.000 0.574 530 F N -2.034 117.602 119.950 -0.523 0.000 2.216 530 F HA -0.282 4.234 4.527 -0.018 0.000 0.313 530 F C 2.634 178.234 175.800 -0.333 0.000 1.030 530 F CA 2.740 60.527 58.000 -0.355 0.000 0.956 530 F CB -1.704 37.145 39.000 -0.252 0.000 4.025 530 F HN 1.657 nan 8.300 nan 0.000 0.164 531 G N -0.331 108.453 108.800 -0.025 0.000 2.498 531 G HA2 -0.111 3.840 3.960 -0.016 0.000 0.219 531 G HA3 -0.111 3.840 3.960 -0.016 0.000 0.219 531 G C 1.116 175.920 174.900 -0.161 0.000 1.119 531 G CA 1.044 46.088 45.100 -0.093 0.000 0.766 531 G HN 0.533 nan 8.290 nan 0.000 0.552 532 E N 1.229 121.287 120.200 -0.237 0.000 2.347 532 E HA -0.056 4.285 4.350 -0.016 0.000 0.196 532 E C 1.815 178.330 176.600 -0.142 0.000 1.008 532 E CA 0.180 56.409 56.400 -0.285 0.000 0.852 532 E CB -0.194 29.155 29.700 -0.584 0.000 0.783 532 E HN 0.328 nan 8.360 nan 0.000 0.505 533 N N 1.031 119.584 118.700 -0.245 0.000 2.443 533 N HA -0.113 4.617 4.740 -0.016 0.000 0.184 533 N C 1.728 177.145 175.510 -0.156 0.000 1.037 533 N CA 1.036 53.905 53.050 -0.302 0.000 0.896 533 N CB -0.281 37.685 38.487 -0.868 0.000 0.959 533 N HN 0.189 nan 8.380 nan 0.000 0.442 534 S N 0.815 116.420 115.700 -0.159 0.000 2.419 534 S HA -0.114 4.346 4.470 -0.016 0.000 0.235 534 S C 1.815 176.242 174.600 -0.288 0.000 1.019 534 S CA 0.662 58.731 58.200 -0.218 0.000 0.982 534 S CB -0.196 62.870 63.200 -0.223 0.000 0.789 534 S HN 0.296 nan 8.310 nan 0.000 0.490 535 R N 0.482 120.907 120.500 -0.125 0.000 2.115 535 R HA 0.099 4.430 4.340 -0.016 0.000 0.230 535 R C 2.215 178.505 176.300 -0.017 0.000 1.111 535 R CA 1.192 57.251 56.100 -0.069 0.000 0.976 535 R CB -0.583 29.796 30.300 0.132 0.000 0.870 535 R HN 0.352 nan 8.270 nan 0.000 0.445 536 V N 1.355 121.287 119.914 0.029 0.000 2.379 536 V HA -0.166 3.945 4.120 -0.016 0.000 0.245 536 V C 2.212 178.341 176.094 0.059 0.000 1.044 536 V CA 1.468 63.808 62.300 0.068 0.000 1.036 536 V CB -0.374 31.522 31.823 0.121 0.000 0.664 536 V HN 0.260 nan 8.190 nan 0.000 0.453 537 L N 0.130 121.339 121.223 -0.023 0.000 2.079 537 L HA -0.244 4.086 4.340 -0.016 0.000 0.210 537 L C 2.565 179.357 176.870 -0.130 0.000 1.081 537 L CA 2.176 56.978 54.840 -0.063 0.000 0.752 537 L CB -0.706 41.321 42.059 -0.052 0.000 0.896 537 L HN 0.472 nan 8.230 nan 0.000 0.433 538 E N -0.067 119.907 120.200 -0.377 0.000 2.085 538 E HA -0.294 4.046 4.350 -0.016 0.000 0.194 538 E C 2.135 178.747 176.600 0.020 0.000 0.994 538 E CA 1.663 57.782 56.400 -0.469 0.000 0.801 538 E CB -0.267 29.033 29.700 -0.666 0.000 0.743 538 E HN 0.481 nan 8.360 nan 0.000 0.453 539 W N 0.932 122.173 121.300 -0.098 0.000 2.358 539 W HA -0.139 4.510 4.660 -0.019 0.000 0.303 539 W C 2.060 178.576 176.519 -0.004 0.000 1.208 539 W CA 1.814 59.150 57.345 -0.016 0.000 1.274 539 W CB -0.188 29.256 29.460 -0.026 0.000 1.138 539 W HN 0.075 nan 8.180 nan 0.000 0.515 540 M N -0.942 118.590 119.600 -0.113 0.000 2.108 540 M HA -0.189 4.281 4.480 -0.016 0.000 0.261 540 M C 2.159 178.377 176.300 -0.137 0.000 1.066 540 M CA 1.902 56.910 55.300 -0.487 0.000 1.107 540 M CB -1.071 31.072 32.600 -0.761 0.000 1.356 540 M HN 0.042 nan 8.290 nan 0.000 0.406 541 F N 0.999 120.888 119.950 -0.102 0.000 2.095 541 F HA -0.100 4.422 4.527 -0.008 0.000 0.298 541 F C 2.267 178.071 175.800 0.006 0.000 1.104 541 F CA 1.873 59.896 58.000 0.038 0.000 1.232 541 F CB -0.887 38.240 39.000 0.211 0.000 0.987 541 F HN 0.087 nan 8.300 nan 0.000 0.475 542 G N 0.273 109.235 108.800 0.271 0.000 2.418 542 G HA2 -0.233 3.717 3.960 -0.016 0.000 0.217 542 G HA3 -0.233 3.717 3.960 -0.016 0.000 0.217 542 G C 1.855 176.711 174.900 -0.074 0.000 1.158 542 G CA 0.508 45.676 45.100 0.114 0.000 0.771 542 G HN 0.169 nan 8.290 nan 0.000 0.545 543 R N 0.201 120.548 120.500 -0.255 0.000 2.081 543 R HA 0.067 4.397 4.340 -0.016 0.000 0.235 543 R C 2.595 178.840 176.300 -0.093 0.000 1.131 543 R CA 0.688 56.631 56.100 -0.261 0.000 0.960 543 R CB -0.774 29.263 30.300 -0.439 0.000 0.856 543 R HN 0.461 nan 8.270 nan 0.000 0.436 544 I N 1.162 121.714 120.570 -0.032 0.000 2.361 544 I HA -0.201 3.960 4.170 -0.016 0.000 0.251 544 I C 1.773 177.846 176.117 -0.072 0.000 1.133 544 I CA 1.125 62.405 61.300 -0.033 0.000 1.413 544 I CB -0.202 37.764 38.000 -0.056 0.000 1.073 544 I HN 0.033 nan 8.210 nan 0.000 0.424 545 E N 0.680 120.836 120.200 -0.074 0.000 2.478 545 E HA -0.025 4.315 4.350 -0.016 0.000 0.198 545 E C 1.563 178.150 176.600 -0.022 0.000 1.046 545 E CA 0.823 57.200 56.400 -0.038 0.000 0.870 545 E CB 0.066 29.784 29.700 0.030 0.000 0.818 545 E HN 0.592 nan 8.360 nan 0.000 0.527 546 G N 1.713 110.489 108.800 -0.041 0.000 2.144 546 G HA2 -0.253 3.697 3.960 -0.016 0.000 0.218 546 G HA3 -0.253 3.697 3.960 -0.016 0.000 0.218 546 G C -0.093 174.783 174.900 -0.040 0.000 0.988 546 G CA -0.034 45.041 45.100 -0.042 0.000 0.659 546 G HN 0.301 nan 8.290 nan 0.000 0.522 547 E N 0.404 120.579 120.200 -0.041 0.000 2.392 547 E HA 0.306 4.646 4.350 -0.016 0.000 0.264 547 E C -0.173 176.405 176.600 -0.036 0.000 1.024 547 E CA -0.187 56.200 56.400 -0.022 0.000 0.903 547 E CB 0.699 30.398 29.700 -0.001 0.000 0.963 547 E HN 0.135 nan 8.360 nan 0.000 0.432 548 D N 1.632 122.031 120.400 -0.001 0.000 2.845 548 D HA 0.005 4.635 4.640 -0.016 0.000 0.235 548 D C 0.003 176.336 176.300 0.055 0.000 1.158 548 D CA -0.057 53.948 54.000 0.009 0.000 0.990 548 D CB -0.346 40.464 40.800 0.018 0.000 1.094 548 D HN 0.290 nan 8.370 nan 0.000 0.486 549 S N -0.529 115.218 115.700 0.078 0.000 2.602 549 S HA 0.566 5.026 4.470 -0.016 0.000 0.240 549 S C 0.483 175.323 174.600 0.400 0.000 0.992 549 S CA -0.621 57.709 58.200 0.217 0.000 0.971 549 S CB 0.599 63.942 63.200 0.239 0.000 0.855 549 S HN 0.279 nan 8.310 nan 0.000 0.481 550 A N 1.444 124.427 122.820 0.272 0.000 2.374 550 A HA 0.777 5.087 4.320 -0.016 0.000 0.317 550 A C -0.552 177.214 177.584 0.303 0.000 1.094 550 A CA -0.828 51.441 52.037 0.386 0.000 0.765 550 A CB 1.493 20.643 19.000 0.251 0.000 1.268 550 A HN 0.366 nan 8.150 nan 0.000 0.438 551 K N 2.150 122.749 120.400 0.332 0.000 2.323 551 K HA 0.536 4.846 4.320 -0.016 0.000 0.259 551 K C -1.276 175.490 176.600 0.276 0.000 0.947 551 K CA -0.702 55.729 56.287 0.240 0.000 0.819 551 K CB 1.250 33.806 32.500 0.094 0.000 1.109 551 K HN 0.612 nan 8.250 nan 0.000 0.429 552 L N 4.107 125.443 121.223 0.188 0.000 2.410 552 L HA 0.255 4.585 4.340 -0.016 0.000 0.273 552 L C -0.267 176.536 176.870 -0.112 0.000 1.152 552 L CA 0.965 55.745 54.840 -0.099 0.000 0.855 552 L CB 0.899 42.876 42.059 -0.138 0.000 1.129 552 L HN 0.890 nan 8.230 nan 0.000 0.463 553 T N 1.441 115.882 114.554 -0.188 0.000 2.864 553 T HA 0.585 4.925 4.350 -0.016 0.000 0.289 553 T C -2.188 172.355 174.700 -0.261 0.000 1.082 553 T CA -1.521 60.468 62.100 -0.185 0.000 1.009 553 T CB 1.534 70.298 68.868 -0.173 0.000 1.234 553 T HN 0.379 nan 8.240 nan 0.000 0.526 554 P HA 0.085 nan 4.420 nan 0.000 0.222 554 P C 1.366 178.429 177.300 -0.395 0.000 1.147 554 P CA 0.721 63.640 63.100 -0.301 0.000 0.790 554 P CB -0.254 31.284 31.700 -0.269 0.000 0.780 555 I N -6.241 114.019 120.570 -0.516 0.000 3.860 555 I HA 0.465 4.625 4.170 -0.016 0.000 0.319 555 I C 0.797 176.727 176.117 -0.311 0.000 1.279 555 I CA 0.029 60.960 61.300 -0.614 0.000 1.220 555 I CB 0.075 37.340 38.000 -1.225 0.000 1.027 555 I HN -0.079 nan 8.210 nan 0.000 0.428 556 G N 0.461 109.125 108.800 -0.226 0.000 2.346 556 G HA2 0.047 3.997 3.960 -0.016 0.000 0.294 556 G HA3 0.047 3.997 3.960 -0.016 0.000 0.294 556 G C -1.589 173.281 174.900 -0.050 0.000 1.294 556 G CA -0.955 44.143 45.100 -0.003 0.000 0.962 556 G HN 0.132 nan 8.290 nan 0.000 0.508 557 Y N -0.046 120.416 120.300 0.269 0.000 2.319 557 Y HA 0.488 5.028 4.550 -0.016 0.000 0.328 557 Y C 1.282 177.403 175.900 0.368 0.000 1.133 557 Y CA 0.274 58.547 58.100 0.289 0.000 1.265 557 Y CB 1.534 40.199 38.460 0.343 0.000 1.218 557 Y HN 0.689 nan 8.280 nan 0.000 0.508 558 V N 0.592 120.730 119.914 0.372 0.000 3.113 558 V HA 0.710 4.820 4.120 -0.016 0.000 0.316 558 V C -2.936 173.096 176.094 -0.104 0.000 1.125 558 V CA -3.565 58.798 62.300 0.105 0.000 1.026 558 V CB 1.814 33.655 31.823 0.031 0.000 1.080 558 V HN 0.444 nan 8.190 nan 0.000 0.444 559 P HA 0.212 nan 4.420 nan 0.000 0.268 559 P C -0.506 176.614 177.300 -0.300 0.000 1.204 559 P CA -0.011 62.683 63.100 -0.678 0.000 0.768 559 P CB 0.227 31.196 31.700 -1.218 0.000 0.842 560 K N 1.681 122.063 120.400 -0.029 0.000 2.397 560 K HA -0.026 4.284 4.320 -0.016 0.000 0.265 560 K C 0.548 177.078 176.600 -0.118 0.000 0.982 560 K CA 0.004 56.273 56.287 -0.032 0.000 0.931 560 K CB 0.201 32.735 32.500 0.057 0.000 0.943 560 K HN 0.497 nan 8.250 nan 0.000 0.501 561 E N 1.513 121.659 120.200 -0.091 0.000 2.608 561 E HA -0.206 4.134 4.350 -0.016 0.000 0.259 561 E C -0.528 176.043 176.600 -0.048 0.000 0.951 561 E CA 0.432 56.782 56.400 -0.083 0.000 0.945 561 E CB 0.149 29.823 29.700 -0.043 0.000 0.916 561 E HN 0.490 nan 8.360 nan 0.000 0.477 562 D N 1.465 121.834 120.400 -0.052 0.000 2.978 562 D HA -0.291 4.339 4.640 -0.016 0.000 0.205 562 D C 0.728 177.031 176.300 0.006 0.000 1.093 562 D CA 1.144 55.136 54.000 -0.014 0.000 1.006 562 D CB -1.348 39.457 40.800 0.007 0.000 1.116 562 D HN 0.494 nan 8.370 nan 0.000 0.419 563 A N 0.117 122.932 122.820 -0.009 0.000 1.968 563 A HA 0.124 4.434 4.320 -0.016 0.000 0.217 563 A C 1.321 178.952 177.584 0.077 0.000 1.169 563 A CA 0.458 52.539 52.037 0.073 0.000 0.638 563 A CB 0.030 19.118 19.000 0.147 0.000 0.812 563 A HN 0.317 nan 8.150 nan 0.000 0.446 564 L N 0.972 122.173 121.223 -0.037 0.000 2.397 564 L HA 0.126 4.456 4.340 -0.016 0.000 0.271 564 L C 0.151 177.051 176.870 0.049 0.000 1.148 564 L CA -0.615 54.226 54.840 0.002 0.000 0.825 564 L CB 0.394 42.422 42.059 -0.051 0.000 1.117 564 L HN 0.263 nan 8.230 nan 0.000 0.456 565 N N 3.940 122.680 118.700 0.066 0.000 2.399 565 N HA 0.127 4.857 4.740 -0.016 0.000 0.259 565 N C -0.021 175.534 175.510 0.075 0.000 1.160 565 N CA 0.136 53.221 53.050 0.059 0.000 0.946 565 N CB 0.597 39.109 38.487 0.042 0.000 1.156 565 N HN 0.538 nan 8.380 nan 0.000 0.489 566 L N 2.235 123.502 121.223 0.073 0.000 2.910 566 L HA 0.246 4.577 4.340 -0.016 0.000 0.252 566 L C 0.888 177.779 176.870 0.036 0.000 1.195 566 L CA -0.259 54.631 54.840 0.084 0.000 1.003 566 L CB 0.043 42.170 42.059 0.113 0.000 1.328 566 L HN 0.260 nan 8.230 nan 0.000 0.540 567 K N 1.238 121.654 120.400 0.026 0.000 2.451 567 K HA 0.175 4.485 4.320 -0.016 0.000 0.280 567 K C 1.122 177.718 176.600 -0.007 0.000 1.020 567 K CA 0.998 57.293 56.287 0.013 0.000 1.008 567 K CB 0.728 33.239 32.500 0.018 0.000 0.917 567 K HN 0.323 nan 8.250 nan 0.000 0.478 568 G N 2.495 111.287 108.800 -0.012 0.000 2.175 568 G HA2 -0.262 3.688 3.960 -0.016 0.000 0.244 568 G HA3 -0.262 3.688 3.960 -0.016 0.000 0.244 568 G C 0.775 175.646 174.900 -0.049 0.000 0.982 568 G CA 0.168 45.251 45.100 -0.028 0.000 0.641 568 G HN 0.568 nan 8.290 nan 0.000 0.527 569 L N -0.204 120.988 121.223 -0.051 0.000 2.102 569 L HA 0.339 4.669 4.340 -0.016 0.000 0.202 569 L C 2.737 179.570 176.870 -0.062 0.000 1.076 569 L CA 1.753 56.543 54.840 -0.084 0.000 0.761 569 L CB -0.570 41.428 42.059 -0.102 0.000 0.921 569 L HN 1.088 nan 8.230 nan 0.000 0.444 570 G N 0.245 109.028 108.800 -0.029 0.000 2.363 570 G HA2 -0.316 3.634 3.960 -0.016 0.000 0.238 570 G HA3 -0.316 3.634 3.960 -0.016 0.000 0.238 570 G C 0.424 175.320 174.900 -0.007 0.000 1.062 570 G CA 0.555 45.644 45.100 -0.017 0.000 0.629 570 G HN 0.531 nan 8.290 nan 0.000 0.514 571 D N 0.178 120.572 120.400 -0.011 0.000 2.740 571 D HA 0.407 5.037 4.640 -0.016 0.000 0.301 571 D C 0.156 176.474 176.300 0.029 0.000 1.408 571 D CA -0.112 53.891 54.000 0.005 0.000 0.808 571 D CB 0.095 40.892 40.800 -0.004 0.000 1.128 571 D HN 0.404 nan 8.370 nan 0.000 0.465 572 V N 1.525 121.469 119.914 0.050 0.000 2.407 572 V HA 0.285 4.396 4.120 -0.016 0.000 0.278 572 V C 0.128 176.288 176.094 0.109 0.000 1.037 572 V CA -0.814 61.552 62.300 0.111 0.000 0.900 572 V CB 1.325 33.258 31.823 0.184 0.000 0.983 572 V HN 0.174 nan 8.190 nan 0.000 0.459 573 N N 4.244 123.013 118.700 0.114 0.000 2.699 573 N HA 0.148 4.879 4.740 -0.016 0.000 0.232 573 N C 0.751 176.337 175.510 0.128 0.000 1.027 573 N CA -0.277 52.831 53.050 0.097 0.000 0.920 573 N CB 1.574 40.105 38.487 0.073 0.000 1.148 573 N HN 0.501 nan 8.380 nan 0.000 0.509 574 V N 1.799 121.802 119.914 0.148 0.000 2.407 574 V HA -0.137 3.974 4.120 -0.016 0.000 0.248 574 V C 1.954 178.180 176.094 0.219 0.000 1.055 574 V CA 1.994 64.430 62.300 0.227 0.000 1.049 574 V CB -0.771 31.151 31.823 0.165 0.000 0.662 574 V HN 0.633 nan 8.190 nan 0.000 0.455 575 E N 1.277 121.552 120.200 0.126 0.000 2.058 575 E HA -0.309 4.032 4.350 -0.016 0.000 0.194 575 E C 2.271 178.926 176.600 0.091 0.000 0.997 575 E CA 2.267 58.725 56.400 0.097 0.000 0.801 575 E CB -0.474 29.263 29.700 0.061 0.000 0.746 575 E HN 0.815 nan 8.360 nan 0.000 0.450 576 E N -0.764 119.479 120.200 0.071 0.000 2.072 576 E HA -0.148 4.192 4.350 -0.016 0.000 0.190 576 E C 2.011 178.620 176.600 0.014 0.000 0.982 576 E CA 0.912 57.336 56.400 0.040 0.000 0.803 576 E CB -0.142 29.580 29.700 0.036 0.000 0.755 576 E HN 0.328 nan 8.360 nan 0.000 0.453 577 L N -0.214 121.021 121.223 0.020 0.000 2.141 577 L HA -0.036 4.294 4.340 -0.016 0.000 0.209 577 L C 1.178 177.871 176.870 -0.296 0.000 1.094 577 L CA 1.611 56.383 54.840 -0.114 0.000 0.763 577 L CB -0.171 41.835 42.059 -0.087 0.000 0.908 577 L HN 0.141 nan 8.230 nan 0.000 0.437 578 F N -0.432 119.496 119.950 -0.036 0.000 2.664 578 F HA 0.396 4.913 4.527 -0.017 0.000 0.303 578 F C 1.557 177.340 175.800 -0.028 0.000 1.092 578 F CA -0.175 57.797 58.000 -0.047 0.000 1.305 578 F CB -0.493 38.461 39.000 -0.075 0.000 1.054 578 F HN 0.037 nan 8.300 nan 0.000 0.565 579 G N 1.529 110.385 108.800 0.094 0.000 2.380 579 G HA2 0.332 4.283 3.960 -0.016 0.000 0.242 579 G HA3 0.332 4.283 3.960 -0.016 0.000 0.242 579 G C -0.423 174.521 174.900 0.073 0.000 1.298 579 G CA -0.106 45.035 45.100 0.069 0.000 0.878 579 G HN 0.220 nan 8.290 nan 0.000 0.542 580 I N 1.540 122.160 120.570 0.083 0.000 2.439 580 I HA 0.214 4.374 4.170 -0.016 0.000 0.283 580 I C 0.190 176.411 176.117 0.174 0.000 1.023 580 I CA -0.496 60.885 61.300 0.134 0.000 1.100 580 I CB 2.004 39.983 38.000 -0.036 0.000 1.238 580 I HN 0.476 nan 8.210 nan 0.000 0.445 581 S N 5.728 121.610 115.700 0.303 0.000 2.457 581 S HA 0.250 4.710 4.470 -0.016 0.000 0.289 581 S C 1.034 175.837 174.600 0.337 0.000 1.163 581 S CA -0.573 57.776 58.200 0.249 0.000 1.078 581 S CB 1.327 64.656 63.200 0.214 0.000 0.987 581 S HN 0.746 nan 8.310 nan 0.000 0.482 582 K N 3.016 123.539 120.400 0.206 0.000 2.074 582 K HA -0.194 4.117 4.320 -0.016 0.000 0.209 582 K C 1.783 178.493 176.600 0.184 0.000 1.048 582 K CA 2.086 58.481 56.287 0.182 0.000 0.926 582 K CB -0.228 32.331 32.500 0.098 0.000 0.713 582 K HN 0.769 nan 8.250 nan 0.000 0.444 583 E N 0.050 120.339 120.200 0.148 0.000 2.051 583 E HA -0.206 4.134 4.350 -0.016 0.000 0.192 583 E C 1.729 178.379 176.600 0.083 0.000 0.991 583 E CA 1.481 57.939 56.400 0.098 0.000 0.799 583 E CB -0.383 29.365 29.700 0.081 0.000 0.748 583 E HN 0.390 nan 8.360 nan 0.000 0.449 584 F N -0.935 119.010 119.950 -0.007 0.000 2.102 584 F HA -0.121 4.397 4.527 -0.016 0.000 0.298 584 F C 1.516 177.175 175.800 -0.236 0.000 1.105 584 F CA 1.738 59.652 58.000 -0.144 0.000 1.239 584 F CB -0.303 38.575 39.000 -0.203 0.000 0.991 584 F HN 0.097 nan 8.300 nan 0.000 0.474 585 W N 1.020 122.397 121.300 0.128 0.000 2.518 585 W HA 0.013 4.662 4.660 -0.017 0.000 0.273 585 W C 2.299 178.783 176.519 -0.058 0.000 1.247 585 W CA 1.015 58.381 57.345 0.035 0.000 1.288 585 W CB -0.366 29.157 29.460 0.105 0.000 1.107 585 W HN 0.049 nan 8.180 nan 0.000 0.586 586 E N 0.393 120.659 120.200 0.110 0.000 2.077 586 E HA -0.254 4.086 4.350 -0.016 0.000 0.193 586 E C 1.960 178.525 176.600 -0.058 0.000 0.989 586 E CA 1.284 57.706 56.400 0.038 0.000 0.800 586 E CB -0.165 29.552 29.700 0.029 0.000 0.746 586 E HN -0.029 nan 8.360 nan 0.000 0.452 587 K N 1.512 121.813 120.400 -0.167 0.000 2.097 587 K HA -0.204 4.106 4.320 -0.016 0.000 0.206 587 K C 1.908 178.321 176.600 -0.313 0.000 1.049 587 K CA 1.512 57.654 56.287 -0.241 0.000 0.933 587 K CB -0.062 32.249 32.500 -0.316 0.000 0.717 587 K HN -0.079 nan 8.250 nan 0.000 0.442 588 E N -0.137 119.769 120.200 -0.490 0.000 2.051 588 E HA -0.097 4.243 4.350 -0.016 0.000 0.192 588 E C 1.825 178.347 176.600 -0.130 0.000 0.991 588 E CA 1.320 57.437 56.400 -0.472 0.000 0.799 588 E CB -0.318 28.905 29.700 -0.796 0.000 0.748 588 E HN 0.100 nan 8.360 nan 0.000 0.449 589 V N 0.760 120.682 119.914 0.012 0.000 2.332 589 V HA -0.263 3.848 4.120 -0.016 0.000 0.248 589 V C 2.378 178.513 176.094 0.068 0.000 1.055 589 V CA 2.223 64.592 62.300 0.115 0.000 1.038 589 V CB -0.576 31.322 31.823 0.126 0.000 0.651 589 V HN 0.330 nan 8.190 nan 0.000 0.450 590 E N 0.073 120.280 120.200 0.011 0.000 2.106 590 E HA -0.198 4.142 4.350 -0.016 0.000 0.192 590 E C 2.153 178.766 176.600 0.023 0.000 0.984 590 E CA 1.242 57.648 56.400 0.010 0.000 0.806 590 E CB -0.185 29.503 29.700 -0.019 0.000 0.750 590 E HN 0.526 nan 8.360 nan 0.000 0.458 591 E N 0.164 120.364 120.200 0.000 0.000 2.106 591 E HA -0.131 4.209 4.350 -0.016 0.000 0.192 591 E C 2.285 178.980 176.600 0.157 0.000 0.984 591 E CA 0.969 57.403 56.400 0.057 0.000 0.806 591 E CB -0.273 29.422 29.700 -0.009 0.000 0.750 591 E HN 0.440 nan 8.360 nan 0.000 0.458 592 I N 1.434 122.093 120.570 0.149 0.000 2.226 592 I HA -0.248 3.912 4.170 -0.016 0.000 0.245 592 I C 2.369 178.594 176.117 0.179 0.000 1.100 592 I CA 1.234 62.658 61.300 0.207 0.000 1.374 592 I CB -0.247 37.868 38.000 0.191 0.000 1.057 592 I HN 0.006 nan 8.210 nan 0.000 0.413 593 D N 1.482 121.967 120.400 0.141 0.000 2.092 593 D HA -0.210 4.420 4.640 -0.016 0.000 0.193 593 D C 2.119 178.461 176.300 0.069 0.000 0.994 593 D CA 1.636 55.697 54.000 0.102 0.000 0.828 593 D CB 0.011 40.854 40.800 0.070 0.000 0.963 593 D HN 0.205 nan 8.370 nan 0.000 0.450 594 K N -1.052 119.386 120.400 0.063 0.000 2.057 594 K HA -0.191 4.119 4.320 -0.016 0.000 0.207 594 K C 2.312 178.924 176.600 0.019 0.000 1.049 594 K CA 0.985 57.293 56.287 0.035 0.000 0.931 594 K CB -0.326 32.198 32.500 0.041 0.000 0.714 594 K HN 0.242 nan 8.250 nan 0.000 0.440 595 Y N 1.615 121.842 120.300 -0.122 0.000 2.133 595 Y HA -0.165 4.375 4.550 -0.016 0.000 0.287 595 Y C 1.886 177.699 175.900 -0.144 0.000 1.134 595 Y CA 1.360 59.304 58.100 -0.259 0.000 1.133 595 Y CB -0.165 37.881 38.460 -0.691 0.000 0.987 595 Y HN -0.074 nan 8.280 nan 0.000 0.502 596 L N -0.102 121.137 121.223 0.027 0.000 2.093 596 L HA -0.189 4.141 4.340 -0.016 0.000 0.208 596 L C 2.514 179.350 176.870 -0.057 0.000 1.085 596 L CA 1.793 56.637 54.840 0.007 0.000 0.755 596 L CB -0.613 41.507 42.059 0.101 0.000 0.904 596 L HN 0.306 nan 8.230 nan 0.000 0.435 597 E N 0.497 120.672 120.200 -0.041 0.000 2.031 597 E HA -0.300 4.040 4.350 -0.016 0.000 0.193 597 E C 1.754 178.300 176.600 -0.089 0.000 0.994 597 E CA 1.899 58.270 56.400 -0.049 0.000 0.800 597 E CB 0.037 29.720 29.700 -0.028 0.000 0.752 597 E HN 0.384 nan 8.360 nan 0.000 0.447 598 D N -0.290 120.034 120.400 -0.127 0.000 2.084 598 D HA -0.164 4.466 4.640 -0.016 0.000 0.196 598 D C 2.032 178.210 176.300 -0.203 0.000 0.985 598 D CA 1.325 55.234 54.000 -0.152 0.000 0.826 598 D CB -0.002 40.698 40.800 -0.166 0.000 0.978 598 D HN 0.132 nan 8.370 nan 0.000 0.456 599 Q N -0.532 119.067 119.800 -0.335 0.000 2.269 599 Q HA 0.046 4.376 4.340 -0.016 0.000 0.201 599 Q C 2.127 178.009 176.000 -0.197 0.000 0.946 599 Q CA 0.540 56.126 55.803 -0.361 0.000 0.877 599 Q CB 0.702 28.991 28.738 -0.748 0.000 0.963 599 Q HN 0.321 nan 8.270 nan 0.000 0.472 600 V N 0.062 119.891 119.914 -0.141 0.000 3.048 600 V HA 0.020 4.131 4.120 -0.016 0.000 0.241 600 V C 1.149 177.193 176.094 -0.082 0.000 1.129 600 V CA 0.634 62.887 62.300 -0.079 0.000 1.128 600 V CB -0.331 31.461 31.823 -0.053 0.000 0.849 600 V HN 0.269 nan 8.190 nan 0.000 0.475 601 N N 1.270 119.923 118.700 -0.077 0.000 1.241 601 N HA -0.387 4.344 4.740 -0.016 0.000 0.135 601 N C 1.172 176.654 175.510 -0.048 0.000 0.723 601 N CA 2.619 55.631 53.050 -0.063 0.000 0.950 601 N CB -1.517 36.928 38.487 -0.071 0.000 1.215 601 N HN 0.424 nan 8.380 nan 0.000 0.520 602 A N -0.742 122.050 122.820 -0.047 0.000 2.168 602 A HA 0.010 4.321 4.320 -0.016 0.000 0.215 602 A C 1.073 178.638 177.584 -0.032 0.000 1.152 602 A CA 1.815 53.832 52.037 -0.033 0.000 0.716 602 A CB -0.244 18.735 19.000 -0.034 0.000 0.794 602 A HN 0.573 nan 8.150 nan 0.000 0.465 603 D N -0.765 119.605 120.400 -0.049 0.000 2.342 603 D HA 0.145 4.775 4.640 -0.016 0.000 0.221 603 D C -0.118 176.141 176.300 -0.068 0.000 1.101 603 D CA -0.129 53.839 54.000 -0.054 0.000 0.837 603 D CB 0.179 40.936 40.800 -0.071 0.000 0.938 603 D HN 0.323 nan 8.370 nan 0.000 0.508 604 L N 2.356 123.547 121.223 -0.054 0.000 2.361 604 L HA 0.264 4.595 4.340 -0.016 0.000 0.278 604 L C -2.335 174.533 176.870 -0.003 0.000 1.113 604 L CA -1.269 53.539 54.840 -0.052 0.000 0.849 604 L CB 0.461 42.502 42.059 -0.029 0.000 1.155 604 L HN -0.268 nan 8.230 nan 0.000 0.452 605 P HA -0.001 nan 4.420 nan 0.000 0.269 605 P C -0.000 177.375 177.300 0.126 0.000 1.209 605 P CA 0.064 63.209 63.100 0.076 0.000 0.776 605 P CB 0.314 32.062 31.700 0.080 0.000 0.876 606 Y N 2.361 122.677 120.300 0.026 0.000 2.151 606 Y HA -0.327 4.213 4.550 -0.016 0.000 0.284 606 Y C 1.868 177.796 175.900 0.046 0.000 1.166 606 Y CA 1.985 60.103 58.100 0.029 0.000 1.163 606 Y CB -0.165 38.310 38.460 0.024 0.000 0.974 606 Y HN 0.415 nan 8.280 nan 0.000 0.511 607 E N -0.247 120.109 120.200 0.261 0.000 2.153 607 E HA -0.189 4.151 4.350 -0.016 0.000 0.194 607 E C 2.023 178.688 176.600 0.109 0.000 0.988 607 E CA 1.429 57.945 56.400 0.194 0.000 0.811 607 E CB -0.202 29.633 29.700 0.225 0.000 0.746 607 E HN 0.437 nan 8.360 nan 0.000 0.466 608 I N 0.898 121.538 120.570 0.116 0.000 2.286 608 I HA -0.152 4.008 4.170 -0.016 0.000 0.245 608 I C 2.305 178.481 176.117 0.098 0.000 1.104 608 I CA 1.135 62.530 61.300 0.158 0.000 1.397 608 I CB -0.977 37.119 38.000 0.159 0.000 1.072 608 I HN 0.186 nan 8.210 nan 0.000 0.417 609 E N 1.432 121.636 120.200 0.007 0.000 2.153 609 E HA -0.246 4.094 4.350 -0.016 0.000 0.194 609 E C 2.323 178.836 176.600 -0.145 0.000 0.988 609 E CA 0.972 57.335 56.400 -0.061 0.000 0.811 609 E CB 0.007 29.638 29.700 -0.115 0.000 0.746 609 E HN 0.378 nan 8.360 nan 0.000 0.466 610 R N 0.329 120.714 120.500 -0.192 0.000 2.075 610 R HA -0.115 4.215 4.340 -0.016 0.000 0.232 610 R C 2.084 178.282 176.300 -0.169 0.000 1.126 610 R CA 1.342 57.327 56.100 -0.191 0.000 0.963 610 R CB 0.068 30.281 30.300 -0.144 0.000 0.858 610 R HN 0.018 nan 8.270 nan 0.000 0.435 611 E N 0.744 120.838 120.200 -0.176 0.000 2.106 611 E HA -0.191 4.150 4.350 -0.016 0.000 0.192 611 E C 1.937 178.150 176.600 -0.646 0.000 0.984 611 E CA 0.751 56.935 56.400 -0.359 0.000 0.806 611 E CB -0.271 29.233 29.700 -0.328 0.000 0.750 611 E HN 0.261 nan 8.360 nan 0.000 0.458 612 L N 1.461 122.382 121.223 -0.504 0.000 2.017 612 L HA -0.166 4.164 4.340 -0.016 0.000 0.208 612 L C 2.269 179.027 176.870 -0.188 0.000 1.073 612 L CA 1.759 56.413 54.840 -0.309 0.000 0.745 612 L CB -0.263 41.830 42.059 0.055 0.000 0.894 612 L HN -0.074 nan 8.230 nan 0.000 0.432 613 R N -0.451 119.958 120.500 -0.152 0.000 2.091 613 R HA -0.129 4.201 4.340 -0.016 0.000 0.238 613 R C 2.264 178.486 176.300 -0.130 0.000 1.136 613 R CA 1.339 57.370 56.100 -0.116 0.000 0.959 613 R CB -0.746 29.487 30.300 -0.112 0.000 0.856 613 R HN 0.552 nan 8.270 nan 0.000 0.437 614 A N 1.237 123.952 122.820 -0.175 0.000 1.902 614 A HA -0.148 4.162 4.320 -0.016 0.000 0.217 614 A C 2.088 179.561 177.584 -0.186 0.000 1.181 614 A CA 1.048 52.982 52.037 -0.172 0.000 0.623 614 A CB -0.437 18.448 19.000 -0.191 0.000 0.818 614 A HN 0.237 nan 8.150 nan 0.000 0.443 615 L N 0.074 121.156 121.223 -0.235 0.000 2.046 615 L HA -0.121 4.209 4.340 -0.016 0.000 0.208 615 L C 2.261 179.082 176.870 -0.082 0.000 1.077 615 L CA 2.631 57.366 54.840 -0.175 0.000 0.747 615 L CB -0.626 41.340 42.059 -0.156 0.000 0.896 615 L HN 0.454 nan 8.230 nan 0.000 0.432 616 K N -1.004 119.362 120.400 -0.057 0.000 2.063 616 K HA -0.294 4.016 4.320 -0.016 0.000 0.208 616 K C 2.246 178.826 176.600 -0.032 0.000 1.048 616 K CA 1.931 58.209 56.287 -0.016 0.000 0.928 616 K CB -0.127 32.364 32.500 -0.014 0.000 0.713 616 K HN 0.405 nan 8.250 nan 0.000 0.442 617 Q N 0.867 120.632 119.800 -0.058 0.000 2.046 617 Q HA -0.106 4.224 4.340 -0.016 0.000 0.200 617 Q C 1.913 177.876 176.000 -0.062 0.000 0.975 617 Q CA 1.673 57.443 55.803 -0.056 0.000 0.836 617 Q CB 0.020 28.719 28.738 -0.065 0.000 0.896 617 Q HN 0.265 nan 8.270 nan 0.000 0.428 618 R N -0.281 120.165 120.500 -0.090 0.000 2.081 618 R HA -0.101 4.229 4.340 -0.016 0.000 0.235 618 R C 2.117 178.368 176.300 -0.081 0.000 1.131 618 R CA 1.393 57.431 56.100 -0.103 0.000 0.960 618 R CB -0.438 29.769 30.300 -0.155 0.000 0.856 618 R HN 0.327 nan 8.270 nan 0.000 0.436 619 I N 1.152 121.686 120.570 -0.060 0.000 2.286 619 I HA -0.231 3.929 4.170 -0.016 0.000 0.248 619 I C 2.597 178.713 176.117 -0.001 0.000 1.115 619 I CA 1.596 62.886 61.300 -0.015 0.000 1.392 619 I CB -1.419 36.613 38.000 0.054 0.000 1.065 619 I HN 0.205 nan 8.210 nan 0.000 0.418 620 S N 0.627 116.322 115.700 -0.009 0.000 2.442 620 S HA -0.162 4.298 4.470 -0.016 0.000 0.236 620 S C 1.614 176.208 174.600 -0.011 0.000 1.007 620 S CA 0.757 58.954 58.200 -0.005 0.000 0.965 620 S CB -0.235 62.959 63.200 -0.010 0.000 0.773 620 S HN 0.440 nan 8.310 nan 0.000 0.504 621 Q N 0.442 120.229 119.800 -0.023 0.000 2.403 621 Q HA 0.366 4.696 4.340 -0.016 0.000 0.203 621 Q C 0.632 176.619 176.000 -0.022 0.000 0.932 621 Q CA 0.090 55.878 55.803 -0.024 0.000 0.945 621 Q CB -0.260 28.457 28.738 -0.035 0.000 1.045 621 Q HN 0.670 nan 8.270 nan 0.000 0.511 622 M N 0.000 119.590 119.600 -0.017 0.000 2.572 622 M HA 0.000 4.470 4.480 -0.016 0.000 0.227 622 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 622 M CB 0.000 32.601 32.600 0.002 0.000 1.302 622 M HN 0.000 nan 8.290 nan 0.000 0.411