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 1n3c_1_A DATA FIRST_RESID 9 DATA SEQUENCE GSEGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS NNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT KVADCICLMA DATA SEQUENCE LDKPQAVPVN VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 9 G C 0.000 174.927 174.900 0.045 0.000 0.946 9 G CA 0.000 45.123 45.100 0.039 0.000 0.502 10 S N 0.943 116.663 115.700 0.034 0.000 2.575 10 S HA 0.330 4.797 4.470 -0.005 0.000 0.215 10 S C 0.373 174.996 174.600 0.038 0.000 0.966 10 S CA 0.155 58.373 58.200 0.030 0.000 0.911 10 S CB 0.247 63.455 63.200 0.014 0.000 0.780 10 S HN 0.391 nan 8.310 nan 0.000 0.514 11 E N 1.338 121.564 120.200 0.043 0.000 2.232 11 E HA 0.603 4.951 4.350 -0.005 0.000 0.265 11 E C 0.783 177.423 176.600 0.066 0.000 1.001 11 E CA -0.126 56.299 56.400 0.043 0.000 0.870 11 E CB 0.912 30.630 29.700 0.031 0.000 1.175 11 E HN 0.361 nan 8.360 nan 0.000 0.407 12 G N 0.917 109.751 108.800 0.057 0.000 2.804 12 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.230 12 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.230 12 G C -0.759 174.209 174.900 0.112 0.000 1.386 12 G CA -0.339 44.818 45.100 0.096 0.000 0.875 12 G HN 0.622 nan 8.290 nan 0.000 0.557 13 H N 0.636 119.771 119.070 0.109 0.000 2.897 13 H HA 0.436 4.989 4.556 -0.005 0.000 0.347 13 H C 1.529 177.004 175.328 0.245 0.000 1.068 13 H CA 0.658 56.815 56.048 0.182 0.000 1.426 13 H CB 0.417 30.270 29.762 0.152 0.000 1.410 13 H HN 0.621 nan 8.280 nan 0.000 0.597 14 R N 1.187 121.968 120.500 0.468 0.000 2.577 14 R HA 0.441 4.778 4.340 -0.005 0.000 0.269 14 R C -0.210 176.417 176.300 0.545 0.000 1.084 14 R CA -0.253 56.092 56.100 0.409 0.000 1.163 14 R CB 0.845 31.289 30.300 0.240 0.000 1.100 14 R HN 0.524 nan 8.270 nan 0.000 0.547 15 T N 0.624 115.500 114.554 0.538 0.000 2.933 15 T HA 0.188 4.535 4.350 -0.005 0.000 0.305 15 T C 0.926 175.819 174.700 0.321 0.000 1.092 15 T CA -0.680 61.615 62.100 0.326 0.000 1.008 15 T CB 1.492 70.314 68.868 -0.077 0.000 1.102 15 T HN 0.494 nan 8.240 nan 0.000 0.469 16 L N 2.507 123.669 121.223 -0.101 0.000 2.043 16 L HA -0.155 4.182 4.340 -0.005 0.000 0.212 16 L C 2.600 179.278 176.870 -0.321 0.000 1.075 16 L CA 2.303 56.612 54.840 -0.884 0.000 0.752 16 L CB -0.459 41.030 42.059 -0.949 0.000 0.891 16 L HN 0.885 nan 8.230 nan 0.000 0.432 17 A N -0.296 122.437 122.820 -0.145 0.000 1.858 17 A HA -0.255 4.062 4.320 -0.005 0.000 0.216 17 A C 2.436 180.017 177.584 -0.005 0.000 1.190 17 A CA 2.285 54.277 52.037 -0.075 0.000 0.617 17 A CB -0.944 18.021 19.000 -0.058 0.000 0.827 17 A HN 0.631 nan 8.150 nan 0.000 0.443 18 S N -0.722 115.004 115.700 0.042 0.000 2.402 18 S HA -0.071 4.396 4.470 -0.005 0.000 0.229 18 S C 1.153 175.821 174.600 0.114 0.000 1.021 18 S CA 1.580 59.825 58.200 0.074 0.000 0.974 18 S CB -0.859 62.391 63.200 0.084 0.000 0.800 18 S HN 0.993 nan 8.310 nan 0.000 0.484 19 T N -2.090 112.586 114.554 0.204 0.000 3.630 19 T HA 0.526 4.873 4.350 -0.005 0.000 0.238 19 T C -2.309 172.578 174.700 0.311 0.000 1.195 19 T CA -1.530 60.700 62.100 0.216 0.000 1.433 19 T CB 1.102 70.086 68.868 0.192 0.000 0.940 19 T HN -0.052 nan 8.240 nan 0.000 0.641 20 P HA -0.211 nan 4.420 nan 0.000 0.219 20 P C 1.820 179.248 177.300 0.213 0.000 1.161 20 P CA 1.991 65.189 63.100 0.162 0.000 0.909 20 P CB -0.093 31.645 31.700 0.062 0.000 0.793 21 A N -1.387 121.516 122.820 0.139 0.000 2.125 21 A HA -0.105 4.212 4.320 -0.005 0.000 0.219 21 A C 1.991 179.626 177.584 0.086 0.000 1.156 21 A CA 1.118 53.214 52.037 0.098 0.000 0.671 21 A CB -1.397 17.634 19.000 0.052 0.000 0.794 21 A HN 0.174 nan 8.150 nan 0.000 0.459 22 L N -2.305 118.976 121.223 0.096 0.000 2.591 22 L HA 0.064 4.401 4.340 -0.005 0.000 0.228 22 L C 0.263 177.036 176.870 -0.162 0.000 1.133 22 L CA -0.422 54.369 54.840 -0.080 0.000 0.880 22 L CB -0.093 41.845 42.059 -0.201 0.000 1.033 22 L HN 0.492 nan 8.230 nan 0.000 0.450 23 W N -0.035 121.272 121.300 0.011 0.000 2.509 23 W HA 0.632 5.289 4.660 -0.006 0.000 0.351 23 W C 0.011 176.582 176.519 0.088 0.000 1.107 23 W CA -0.422 56.961 57.345 0.064 0.000 1.264 23 W CB 1.220 30.734 29.460 0.091 0.000 1.312 23 W HN -0.258 nan 8.180 nan 0.000 0.608 24 A N 1.204 124.253 122.820 0.381 0.000 2.515 24 A HA 0.813 5.130 4.320 -0.005 0.000 0.298 24 A C -0.858 176.887 177.584 0.269 0.000 1.059 24 A CA -0.727 51.464 52.037 0.257 0.000 0.698 24 A CB 1.159 20.264 19.000 0.174 0.000 1.289 24 A HN 0.555 nan 8.150 nan 0.000 0.404 25 S N 0.570 116.362 115.700 0.153 0.000 2.607 25 S HA 0.856 5.323 4.470 -0.005 0.000 0.303 25 S C -0.613 173.973 174.600 -0.025 0.000 1.086 25 S CA -0.607 57.593 58.200 0.001 0.000 0.995 25 S CB 1.286 64.402 63.200 -0.139 0.000 1.084 25 S HN 0.596 nan 8.310 nan 0.000 0.507 26 I N 1.617 122.134 120.570 -0.090 0.000 2.418 26 I HA 0.360 4.527 4.170 -0.005 0.000 0.287 26 I C -2.736 173.312 176.117 -0.114 0.000 1.008 26 I CA -2.725 58.532 61.300 -0.072 0.000 1.104 26 I CB 2.322 40.284 38.000 -0.063 0.000 1.264 26 I HN 0.372 nan 8.210 nan 0.000 0.438 27 P HA -0.044 nan 4.420 nan 0.000 0.258 27 P C -0.819 176.418 177.300 -0.105 0.000 1.187 27 P CA 0.167 63.214 63.100 -0.089 0.000 0.767 27 P CB 0.099 31.763 31.700 -0.061 0.000 0.770 28 C N 7.201 126.424 119.300 -0.128 0.000 3.080 28 C HA 0.335 4.792 4.460 -0.005 0.000 0.388 28 C C -2.808 172.099 174.990 -0.138 0.000 1.079 28 C CA -1.890 57.044 59.018 -0.140 0.000 1.289 28 C CB 0.811 28.442 27.740 -0.181 0.000 1.702 28 C HN 0.440 nan 8.230 nan 0.000 0.516 29 P HA 0.227 nan 4.420 nan 0.000 0.275 29 P C 0.614 177.842 177.300 -0.120 0.000 1.227 29 P CA 0.180 63.216 63.100 -0.106 0.000 0.781 29 P CB 0.887 32.532 31.700 -0.092 0.000 0.906 30 R N 1.535 121.970 120.500 -0.108 0.000 2.133 30 R HA -0.161 4.176 4.340 -0.005 0.000 0.247 30 R C 2.372 178.597 176.300 -0.124 0.000 1.151 30 R CA 2.377 58.409 56.100 -0.113 0.000 0.971 30 R CB -0.792 29.455 30.300 -0.088 0.000 0.866 30 R HN 0.651 nan 8.270 nan 0.000 0.447 31 S N 0.361 115.990 115.700 -0.119 0.000 2.420 31 S HA -0.199 4.268 4.470 -0.005 0.000 0.237 31 S C 1.714 176.198 174.600 -0.192 0.000 1.023 31 S CA 1.614 59.727 58.200 -0.143 0.000 0.991 31 S CB -0.031 63.097 63.200 -0.119 0.000 0.792 31 S HN 0.298 nan 8.310 nan 0.000 0.488 32 E N -0.066 120.037 120.200 -0.162 0.000 2.474 32 E HA 0.472 4.819 4.350 -0.005 0.000 0.195 32 E C -0.328 176.187 176.600 -0.142 0.000 1.039 32 E CA -0.164 56.143 56.400 -0.156 0.000 0.881 32 E CB 0.384 30.008 29.700 -0.127 0.000 0.970 32 E HN 0.517 nan 8.360 nan 0.000 0.486 33 L N -0.504 120.623 121.223 -0.160 0.000 2.781 33 L HA 0.432 4.769 4.340 -0.005 0.000 0.256 33 L C -2.198 174.563 176.870 -0.181 0.000 0.930 33 L CA -0.370 54.362 54.840 -0.179 0.000 0.967 33 L CB 1.548 43.444 42.059 -0.272 0.000 1.551 33 L HN -0.268 nan 8.230 nan 0.000 0.445 34 R N 5.362 125.762 120.500 -0.166 0.000 2.467 34 R HA 0.438 4.775 4.340 -0.005 0.000 0.299 34 R C 0.632 176.804 176.300 -0.215 0.000 1.120 34 R CA -0.533 55.475 56.100 -0.153 0.000 0.940 34 R CB 1.308 31.549 30.300 -0.098 0.000 1.161 34 R HN 0.898 nan 8.270 nan 0.000 0.506 35 L N 1.288 122.339 121.223 -0.286 0.000 2.013 35 L HA -0.300 4.037 4.340 -0.005 0.000 0.212 35 L C 1.945 178.418 176.870 -0.663 0.000 1.073 35 L CA 1.991 56.531 54.840 -0.500 0.000 0.753 35 L CB -0.237 41.514 42.059 -0.513 0.000 0.890 35 L HN 0.556 nan 8.230 nan 0.000 0.432 36 D N 0.071 120.283 120.400 -0.315 0.000 2.309 36 D HA -0.196 4.441 4.640 -0.005 0.000 0.212 36 D C 1.875 178.115 176.300 -0.101 0.000 0.968 36 D CA 1.228 55.181 54.000 -0.079 0.000 0.882 36 D CB -0.243 40.695 40.800 0.230 0.000 0.918 36 D HN 0.403 nan 8.370 nan 0.000 0.503 37 L N -0.306 120.840 121.223 -0.129 0.000 2.590 37 L HA 0.131 4.468 4.340 -0.005 0.000 0.227 37 L C 1.926 178.749 176.870 -0.078 0.000 1.099 37 L CA -0.092 54.724 54.840 -0.039 0.000 0.872 37 L CB 0.707 42.779 42.059 0.021 0.000 1.088 37 L HN -0.091 nan 8.230 nan 0.000 0.479 38 V N -0.838 118.958 119.914 -0.198 0.000 2.806 38 V HA -0.009 4.108 4.120 -0.005 0.000 0.239 38 V C 2.049 177.988 176.094 -0.259 0.000 1.113 38 V CA 0.416 62.599 62.300 -0.196 0.000 1.137 38 V CB 0.208 31.923 31.823 -0.180 0.000 0.865 38 V HN 0.203 nan 8.190 nan 0.000 0.482 39 L N 1.399 122.363 121.223 -0.431 0.000 2.141 39 L HA -0.024 4.313 4.340 -0.005 0.000 0.209 39 L C -0.397 176.390 176.870 -0.139 0.000 1.094 39 L CA 1.453 56.056 54.840 -0.395 0.000 0.763 39 L CB -1.313 40.323 42.059 -0.706 0.000 0.908 39 L HN 0.433 nan 8.230 nan 0.000 0.437 40 P HA 0.126 nan 4.420 nan 0.000 0.282 40 P C 0.634 177.975 177.300 0.068 0.000 1.373 40 P CA 0.295 63.466 63.100 0.119 0.000 1.001 40 P CB 0.715 32.606 31.700 0.318 0.000 1.489 41 S N 0.187 115.883 115.700 -0.007 0.000 2.710 41 S HA 0.340 4.807 4.470 -0.005 0.000 0.224 41 S C 1.541 176.166 174.600 0.042 0.000 0.948 41 S CA 0.576 58.800 58.200 0.040 0.000 0.949 41 S CB -0.792 62.431 63.200 0.040 0.000 0.778 41 S HN 0.406 nan 8.310 nan 0.000 0.498 42 G N 1.379 110.098 108.800 -0.135 0.000 2.137 42 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.237 42 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.237 42 G C 0.581 175.257 174.900 -0.373 0.000 1.002 42 G CA 0.368 45.263 45.100 -0.341 0.000 0.702 42 G HN 0.512 nan 8.290 nan 0.000 0.515 43 Q N -0.526 119.087 119.800 -0.313 0.000 2.084 43 Q HA 0.254 4.591 4.340 -0.005 0.000 0.194 43 Q C 1.493 177.343 176.000 -0.250 0.000 0.969 43 Q CA 1.204 56.926 55.803 -0.135 0.000 0.829 43 Q CB 0.251 28.879 28.738 -0.184 0.000 0.904 43 Q HN 0.577 nan 8.270 nan 0.000 0.464 44 S N -0.793 114.720 115.700 -0.311 0.000 2.503 44 S HA 0.394 4.861 4.470 -0.005 0.000 0.301 44 S C -0.641 173.807 174.600 -0.254 0.000 1.087 44 S CA -0.733 57.374 58.200 -0.154 0.000 1.042 44 S CB 0.596 63.913 63.200 0.194 0.000 1.043 44 S HN 0.181 nan 8.310 nan 0.000 0.489 45 F N 2.703 122.711 119.950 0.097 0.000 2.684 45 F HA 0.477 5.001 4.527 -0.005 0.000 0.298 45 F C 1.834 177.722 175.800 0.148 0.000 1.120 45 F CA -0.543 57.535 58.000 0.131 0.000 1.332 45 F CB 0.342 39.382 39.000 0.065 0.000 0.986 45 F HN 0.429 nan 8.300 nan 0.000 0.524 46 R N -0.942 119.719 120.500 0.268 0.000 2.362 46 R HA 0.094 4.431 4.340 -0.005 0.000 0.227 46 R C -0.824 175.413 176.300 -0.105 0.000 0.905 46 R CA 0.054 56.196 56.100 0.071 0.000 1.067 46 R CB 0.017 30.289 30.300 -0.048 0.000 1.078 46 R HN 0.208 nan 8.270 nan 0.000 0.516 47 W N 0.932 122.403 121.300 0.284 0.000 2.496 47 W HA 0.433 5.090 4.660 -0.005 0.000 0.327 47 W C 0.293 177.073 176.519 0.434 0.000 1.086 47 W CA -0.633 56.939 57.345 0.377 0.000 1.222 47 W CB 0.952 30.643 29.460 0.386 0.000 1.304 47 W HN -0.357 nan 8.180 nan 0.000 0.547 48 R N 1.366 122.227 120.500 0.601 0.000 2.575 48 R HA 0.165 4.502 4.340 -0.005 0.000 0.293 48 R C -0.818 175.597 176.300 0.192 0.000 0.983 48 R CA -0.896 55.421 56.100 0.363 0.000 0.887 48 R CB 1.488 31.918 30.300 0.216 0.000 1.184 48 R HN 0.537 nan 8.270 nan 0.000 0.445 49 E N 3.436 123.495 120.200 -0.236 0.000 1.802 49 E HA -0.017 4.330 4.350 -0.005 0.000 0.265 49 E C 0.102 176.522 176.600 -0.300 0.000 1.168 49 E CA -0.117 55.880 56.400 -0.672 0.000 1.033 49 E CB 0.544 29.445 29.700 -1.331 0.000 1.095 49 E HN 0.448 nan 8.360 nan 0.000 0.436 50 Q N 0.709 120.417 119.800 -0.152 0.000 2.096 50 Q HA -0.056 4.281 4.340 -0.005 0.000 0.204 50 Q C 0.297 176.195 176.000 -0.170 0.000 0.982 50 Q CA 0.944 56.621 55.803 -0.209 0.000 0.850 50 Q CB 0.122 28.590 28.738 -0.450 0.000 0.901 50 Q HN 0.264 nan 8.270 nan 0.000 0.422 51 S N 1.121 116.755 115.700 -0.111 0.000 2.607 51 S HA 0.439 4.906 4.470 -0.005 0.000 0.303 51 S C -2.601 171.944 174.600 -0.093 0.000 1.086 51 S CA -1.374 56.759 58.200 -0.111 0.000 0.995 51 S CB 2.135 65.228 63.200 -0.179 0.000 1.084 51 S HN 0.007 nan 8.310 nan 0.000 0.507 52 P HA 0.210 nan 4.420 nan 0.000 0.267 52 P C 0.302 177.661 177.300 0.098 0.000 1.209 52 P CA 0.747 63.826 63.100 -0.035 0.000 0.763 52 P CB 0.609 32.295 31.700 -0.022 0.000 0.816 53 A N 2.596 125.454 122.820 0.063 0.000 3.383 53 A HA -0.227 4.090 4.320 -0.005 0.000 0.264 53 A C -0.036 177.678 177.584 0.218 0.000 1.154 53 A CA 1.080 53.228 52.037 0.186 0.000 1.179 53 A CB -2.941 16.169 19.000 0.184 0.000 1.133 53 A HN 0.716 nan 8.150 nan 0.000 0.933 54 H N -1.644 117.412 119.070 -0.023 0.000 2.511 54 H HA 0.555 5.108 4.556 -0.004 0.000 0.328 54 H C -0.582 174.770 175.328 0.040 0.000 1.044 54 H CA -0.194 55.948 56.048 0.156 0.000 1.212 54 H CB 0.441 30.330 29.762 0.211 0.000 1.428 54 H HN 0.463 nan 8.280 nan 0.000 0.483 55 W N 2.038 123.576 121.300 0.398 0.000 2.529 55 W HA 0.617 5.274 4.660 -0.004 0.000 0.321 55 W C -0.276 176.640 176.519 0.662 0.000 1.047 55 W CA -0.467 57.156 57.345 0.465 0.000 1.216 55 W CB 1.467 31.148 29.460 0.369 0.000 1.357 55 W HN 0.379 nan 8.180 nan 0.000 0.489 56 S N 1.344 117.528 115.700 0.806 0.000 2.536 56 S HA 0.942 5.409 4.470 -0.005 0.000 0.298 56 S C -0.074 174.682 174.600 0.260 0.000 1.083 56 S CA -0.678 57.883 58.200 0.601 0.000 0.995 56 S CB 1.969 65.451 63.200 0.470 0.000 1.058 56 S HN 0.764 nan 8.310 nan 0.000 0.488 57 G N 0.153 108.743 108.800 -0.350 0.000 2.340 57 G HA2 0.454 4.411 3.960 -0.005 0.000 0.299 57 G HA3 0.454 4.411 3.960 -0.005 0.000 0.299 57 G C -1.990 172.457 174.900 -0.756 0.000 1.291 57 G CA -0.549 44.013 45.100 -0.897 0.000 0.841 57 G HN 0.649 nan 8.290 nan 0.000 0.500 58 V N 0.922 120.489 119.914 -0.579 0.000 2.350 58 V HA 0.608 4.725 4.120 -0.005 0.000 0.276 58 V C -0.029 175.943 176.094 -0.203 0.000 1.028 58 V CA -0.493 61.668 62.300 -0.231 0.000 0.860 58 V CB 1.028 32.814 31.823 -0.062 0.000 0.990 58 V HN 0.661 nan 8.190 nan 0.000 0.453 59 L N 5.156 126.369 121.223 -0.017 0.000 2.342 59 L HA 0.746 5.083 4.340 -0.005 0.000 0.276 59 L C 0.613 177.487 176.870 0.007 0.000 0.997 59 L CA -0.390 54.347 54.840 -0.172 0.000 0.838 59 L CB 1.202 43.043 42.059 -0.364 0.000 1.224 59 L HN 0.936 nan 8.230 nan 0.000 0.416 60 A N 3.739 126.531 122.820 -0.047 0.000 2.734 60 A HA -0.189 4.128 4.320 -0.005 0.000 0.296 60 A C 0.597 178.244 177.584 0.105 0.000 1.474 60 A CA 0.894 52.959 52.037 0.047 0.000 0.735 60 A CB -1.818 17.226 19.000 0.074 0.000 1.062 60 A HN 1.039 nan 8.150 nan 0.000 0.463 61 D N -1.914 118.534 120.400 0.080 0.000 2.983 61 D HA -0.195 4.442 4.640 -0.005 0.000 0.225 61 D C 0.195 176.536 176.300 0.068 0.000 1.174 61 D CA 2.079 56.123 54.000 0.074 0.000 0.831 61 D CB -1.055 39.785 40.800 0.067 0.000 1.104 61 D HN 1.015 nan 8.370 nan 0.000 0.421 62 Q N -0.799 119.066 119.800 0.108 0.000 2.416 62 Q HA 0.550 4.887 4.340 -0.005 0.000 0.281 62 Q C -0.579 175.455 176.000 0.056 0.000 1.067 62 Q CA -0.882 54.947 55.803 0.044 0.000 0.809 62 Q CB 2.917 31.665 28.738 0.017 0.000 1.418 62 Q HN -0.071 nan 8.270 nan 0.000 0.411 63 V N 1.354 121.194 119.914 -0.122 0.000 2.498 63 V HA 0.376 4.493 4.120 -0.005 0.000 0.279 63 V C -0.909 175.166 176.094 -0.032 0.000 1.048 63 V CA -0.162 62.015 62.300 -0.205 0.000 0.967 63 V CB 0.144 31.610 31.823 -0.595 0.000 0.988 63 V HN 0.611 nan 8.190 nan 0.000 0.473 64 W N 1.632 122.939 121.300 0.012 0.000 2.929 64 W HA 0.718 5.375 4.660 -0.005 0.000 0.345 64 W C -0.214 176.527 176.519 0.370 0.000 1.151 64 W CA -0.594 56.891 57.345 0.233 0.000 1.111 64 W CB 1.836 31.468 29.460 0.287 0.000 1.449 64 W HN 0.332 nan 8.180 nan 0.000 0.572 65 T N 2.848 117.806 114.554 0.673 0.000 2.928 65 T HA 0.589 4.936 4.350 -0.005 0.000 0.296 65 T C -1.424 173.668 174.700 0.655 0.000 1.000 65 T CA -0.525 61.972 62.100 0.663 0.000 0.989 65 T CB 0.916 70.156 68.868 0.621 0.000 1.005 65 T HN -0.044 nan 8.240 nan 0.000 0.442 66 L N 2.357 123.984 121.223 0.674 0.000 2.342 66 L HA 0.900 5.237 4.340 -0.005 0.000 0.271 66 L C 0.357 177.469 176.870 0.403 0.000 1.008 66 L CA -0.318 54.833 54.840 0.520 0.000 0.818 66 L CB 1.899 44.131 42.059 0.288 0.000 1.296 66 L HN 0.750 nan 8.230 nan 0.000 0.427 67 T N 1.722 116.411 114.554 0.225 0.000 2.802 67 T HA 0.668 5.015 4.350 -0.005 0.000 0.311 67 T C -1.910 172.807 174.700 0.028 0.000 1.405 67 T CA -0.508 61.579 62.100 -0.023 0.000 1.016 67 T CB 1.602 70.095 68.868 -0.625 0.000 1.352 67 T HN 0.722 nan 8.240 nan 0.000 0.498 68 Q N 0.663 120.472 119.800 0.014 0.000 2.456 68 Q HA 0.742 5.079 4.340 -0.005 0.000 0.284 68 Q C -1.086 174.944 176.000 0.050 0.000 1.061 68 Q CA -1.015 54.811 55.803 0.038 0.000 0.799 68 Q CB 1.921 30.623 28.738 -0.061 0.000 1.445 68 Q HN 0.721 nan 8.270 nan 0.000 0.411 69 T N -2.142 112.457 114.554 0.076 0.000 2.938 69 T HA 0.274 4.621 4.350 -0.005 0.000 0.285 69 T C 0.796 175.493 174.700 -0.004 0.000 1.028 69 T CA -0.411 61.724 62.100 0.057 0.000 1.005 69 T CB 1.430 70.385 68.868 0.146 0.000 1.157 69 T HN 0.709 nan 8.240 nan 0.000 0.550 70 E N 0.873 121.067 120.200 -0.010 0.000 2.147 70 E HA -0.136 4.211 4.350 -0.005 0.000 0.199 70 E C 1.874 178.445 176.600 -0.049 0.000 1.005 70 E CA 2.470 58.851 56.400 -0.031 0.000 0.810 70 E CB -0.417 29.268 29.700 -0.025 0.000 0.736 70 E HN 0.915 nan 8.360 nan 0.000 0.460 71 E N -0.704 119.466 120.200 -0.049 0.000 2.641 71 E HA 0.174 4.521 4.350 -0.005 0.000 0.224 71 E C 0.085 176.621 176.600 -0.107 0.000 0.951 71 E CA -0.268 56.089 56.400 -0.071 0.000 1.102 71 E CB 0.311 29.979 29.700 -0.054 0.000 1.091 71 E HN 0.038 nan 8.360 nan 0.000 0.507 72 Q N -0.645 119.072 119.800 -0.138 0.000 2.413 72 Q HA 0.637 4.974 4.340 -0.005 0.000 0.276 72 Q C -1.316 174.476 176.000 -0.346 0.000 1.099 72 Q CA -1.024 54.610 55.803 -0.282 0.000 0.814 72 Q CB 2.359 30.828 28.738 -0.449 0.000 1.379 72 Q HN 0.326 nan 8.270 nan 0.000 0.436 73 L N 2.122 123.124 121.223 -0.369 0.000 2.318 73 L HA 0.379 4.716 4.340 -0.005 0.000 0.277 73 L C -1.259 175.462 176.870 -0.248 0.000 1.008 73 L CA -0.194 54.486 54.840 -0.267 0.000 0.846 73 L CB 0.489 42.400 42.059 -0.247 0.000 1.220 73 L HN 0.507 nan 8.230 nan 0.000 0.423 74 H N 3.477 122.584 119.070 0.061 0.000 2.580 74 H HA 0.561 5.115 4.556 -0.004 0.000 0.322 74 H C -0.360 175.285 175.328 0.529 0.000 1.082 74 H CA -0.054 56.135 56.048 0.236 0.000 1.383 74 H CB 0.852 30.648 29.762 0.055 0.000 1.450 74 H HN 0.672 nan 8.280 nan 0.000 0.505 75 C N 1.842 121.539 119.300 0.662 0.000 2.667 75 C HA 0.777 5.234 4.460 -0.005 0.000 0.323 75 C C 0.252 175.346 174.990 0.173 0.000 1.214 75 C CA -0.678 58.659 59.018 0.531 0.000 1.721 75 C CB 1.774 29.791 27.740 0.463 0.000 2.275 75 C HN 0.853 nan 8.230 nan 0.000 0.491 76 T N 0.622 115.094 114.554 -0.137 0.000 3.105 76 T HA 0.565 4.912 4.350 -0.005 0.000 0.321 76 T C -1.746 172.601 174.700 -0.587 0.000 1.135 76 T CA -0.229 61.443 62.100 -0.713 0.000 1.053 76 T CB 1.305 69.139 68.868 -1.722 0.000 1.133 76 T HN 0.792 nan 8.240 nan 0.000 0.463 77 V N 6.090 125.465 119.914 -0.898 0.000 2.680 77 V HA 0.788 4.905 4.120 -0.005 0.000 0.309 77 V C -1.806 173.799 176.094 -0.814 0.000 1.052 77 V CA -0.641 60.989 62.300 -1.116 0.000 0.908 77 V CB 1.593 32.353 31.823 -1.772 0.000 1.001 77 V HN 0.906 nan 8.190 nan 0.000 0.431 78 Y N 5.920 125.892 120.300 -0.546 0.000 2.328 78 Y HA 0.691 5.238 4.550 -0.005 0.000 0.337 78 Y C 0.615 176.321 175.900 -0.323 0.000 0.966 78 Y CA -0.747 57.133 58.100 -0.366 0.000 1.136 78 Y CB 1.221 39.493 38.460 -0.312 0.000 1.170 78 Y HN 0.537 nan 8.280 nan 0.000 0.470 84 Q N 1.249 121.019 119.800 -0.051 0.000 2.288 84 Q HA 0.814 5.151 4.340 -0.005 0.000 0.254 84 Q C 0.246 176.202 176.000 -0.074 0.000 0.932 84 Q CA 0.125 55.897 55.803 -0.052 0.000 0.902 84 Q CB 0.402 29.115 28.738 -0.041 0.000 1.203 84 Q HN 1.162 nan 8.270 nan 0.000 0.415 85 A N 2.280 125.050 122.820 -0.083 0.000 2.540 85 A HA 0.535 4.853 4.320 -0.005 0.000 0.239 85 A C 0.600 178.113 177.584 -0.119 0.000 1.061 85 A CA 0.728 52.691 52.037 -0.123 0.000 0.758 85 A CB -0.300 18.626 19.000 -0.123 0.000 0.991 85 A HN 2.182 nan 8.150 nan 0.000 0.502 86 S N 0.249 115.855 115.700 -0.156 0.000 2.567 86 S HA 0.792 5.259 4.470 -0.005 0.000 0.270 86 S C -0.046 174.458 174.600 -0.160 0.000 1.152 86 S CA -0.135 57.990 58.200 -0.124 0.000 0.835 86 S CB 0.830 63.976 63.200 -0.089 0.000 1.115 86 S HN 1.967 nan 8.310 nan 0.000 0.459 87 R N 0.487 120.923 120.500 -0.106 0.000 2.756 87 R HA 0.606 4.943 4.340 -0.005 0.000 0.264 87 R C -2.805 173.438 176.300 -0.096 0.000 1.026 87 R CA -0.616 55.429 56.100 -0.092 0.000 1.121 87 R CB -1.870 28.426 30.300 -0.007 0.000 0.999 87 R HN 0.717 nan 8.270 nan 0.000 0.449 88 P HA 0.125 nan 4.420 nan 0.000 0.269 88 P C -0.058 177.264 177.300 0.036 0.000 1.209 88 P CA 0.118 63.195 63.100 -0.037 0.000 0.776 88 P CB 0.902 32.670 31.700 0.113 0.000 0.876 89 T N -0.413 114.169 114.554 0.046 0.000 2.918 89 T HA 0.304 4.651 4.350 -0.005 0.000 0.283 89 T C -1.946 172.809 174.700 0.090 0.000 1.001 89 T CA -2.004 60.127 62.100 0.053 0.000 1.041 89 T CB 0.632 69.521 68.868 0.035 0.000 1.028 89 T HN 0.125 nan 8.240 nan 0.000 0.511 90 P HA -0.098 nan 4.420 nan 0.000 0.217 90 P C 0.822 178.170 177.300 0.080 0.000 1.148 90 P CA 1.051 64.194 63.100 0.071 0.000 0.834 90 P CB 0.057 31.787 31.700 0.049 0.000 0.783 91 D N -1.036 119.411 120.400 0.079 0.000 2.123 91 D HA -0.101 4.537 4.640 -0.005 0.000 0.200 91 D C 1.912 178.286 176.300 0.123 0.000 0.976 91 D CA 0.953 55.003 54.000 0.083 0.000 0.831 91 D CB -0.449 40.391 40.800 0.066 0.000 0.974 91 D HN 0.288 nan 8.370 nan 0.000 0.469 92 E N 0.071 120.371 120.200 0.168 0.000 2.051 92 E HA -0.153 4.194 4.350 -0.005 0.000 0.192 92 E C 1.958 178.759 176.600 0.336 0.000 0.991 92 E CA 0.393 56.977 56.400 0.306 0.000 0.799 92 E CB -0.044 29.855 29.700 0.333 0.000 0.748 92 E HN 0.086 nan 8.360 nan 0.000 0.449 93 L N 1.514 122.899 121.223 0.270 0.000 2.127 93 L HA -0.198 4.139 4.340 -0.005 0.000 0.211 93 L C 2.128 179.041 176.870 0.072 0.000 1.089 93 L CA 1.650 56.593 54.840 0.172 0.000 0.757 93 L CB -0.435 41.712 42.059 0.146 0.000 0.899 93 L HN 0.047 nan 8.230 nan 0.000 0.434 94 E N -0.756 119.492 120.200 0.080 0.000 2.153 94 E HA -0.135 4.212 4.350 -0.005 0.000 0.194 94 E C 2.262 178.889 176.600 0.044 0.000 0.988 94 E CA 1.104 57.538 56.400 0.057 0.000 0.811 94 E CB -0.265 29.470 29.700 0.058 0.000 0.746 94 E HN 0.498 nan 8.360 nan 0.000 0.466 95 A N 0.795 123.641 122.820 0.043 0.000 1.940 95 A HA -0.166 4.151 4.320 -0.005 0.000 0.219 95 A C 2.584 180.136 177.584 -0.054 0.000 1.176 95 A CA 1.587 53.629 52.037 0.009 0.000 0.631 95 A CB -0.616 18.406 19.000 0.037 0.000 0.814 95 A HN 0.149 nan 8.150 nan 0.000 0.446 96 V N 0.016 119.848 119.914 -0.136 0.000 2.270 96 V HA -0.273 3.844 4.120 -0.005 0.000 0.245 96 V C 2.575 178.769 176.094 0.167 0.000 1.043 96 V CA 2.192 64.451 62.300 -0.069 0.000 1.014 96 V CB -0.885 30.843 31.823 -0.158 0.000 0.645 96 V HN 0.533 nan 8.190 nan 0.000 0.447 97 R N 0.267 120.829 120.500 0.102 0.000 2.117 97 R HA -0.251 4.086 4.340 -0.005 0.000 0.243 97 R C 2.356 178.731 176.300 0.126 0.000 1.143 97 R CA 1.819 57.989 56.100 0.117 0.000 0.968 97 R CB -0.370 29.965 30.300 0.059 0.000 0.863 97 R HN 0.403 nan 8.270 nan 0.000 0.444 98 K N 0.251 120.709 120.400 0.097 0.000 2.062 98 K HA -0.178 4.139 4.320 -0.005 0.000 0.205 98 K C 1.835 178.483 176.600 0.080 0.000 1.051 98 K CA 1.202 57.538 56.287 0.083 0.000 0.941 98 K CB -0.433 32.108 32.500 0.068 0.000 0.719 98 K HN 0.109 nan 8.250 nan 0.000 0.440 99 Y N -0.325 119.915 120.300 -0.100 0.000 2.352 99 Y HA -0.035 4.512 4.550 -0.006 0.000 0.292 99 Y C 0.829 176.489 175.900 -0.400 0.000 1.136 99 Y CA 1.421 59.358 58.100 -0.271 0.000 1.227 99 Y CB 0.007 38.222 38.460 -0.408 0.000 0.991 99 Y HN 0.080 nan 8.280 nan 0.000 0.545 100 F N 0.146 120.030 119.950 -0.110 0.000 2.695 100 F HA 0.153 4.676 4.527 -0.006 0.000 0.303 100 F C 0.655 176.414 175.800 -0.068 0.000 1.091 100 F CA 0.035 57.923 58.000 -0.187 0.000 1.300 100 F CB -0.122 38.791 39.000 -0.146 0.000 1.071 100 F HN -0.124 nan 8.300 nan 0.000 0.578 101 Q N 0.690 120.568 119.800 0.130 0.000 2.435 101 Q HA -0.244 4.093 4.340 -0.005 0.000 0.312 101 Q C 1.081 177.186 176.000 0.176 0.000 1.333 101 Q CA 0.137 56.045 55.803 0.175 0.000 0.883 101 Q CB -1.924 26.993 28.738 0.299 0.000 1.170 101 Q HN 0.556 nan 8.270 nan 0.000 0.443 102 L N -0.476 120.825 121.223 0.130 0.000 2.447 102 L HA -0.194 4.143 4.340 -0.005 0.000 0.225 102 L C 1.572 178.463 176.870 0.034 0.000 1.148 102 L CA 1.052 55.934 54.840 0.070 0.000 0.808 102 L CB -0.263 41.816 42.059 0.033 0.000 0.928 102 L HN 0.287 nan 8.230 nan 0.000 0.448 103 D N -0.443 119.981 120.400 0.040 0.000 2.224 103 D HA -0.029 4.608 4.640 -0.005 0.000 0.205 103 D C 0.775 177.059 176.300 -0.027 0.000 0.965 103 D CA 0.507 54.509 54.000 0.003 0.000 0.852 103 D CB 0.132 40.937 40.800 0.009 0.000 0.947 103 D HN 0.019 nan 8.370 nan 0.000 0.494 104 V N 1.607 121.520 119.914 -0.002 0.000 2.470 104 V HA 0.067 4.184 4.120 -0.005 0.000 0.276 104 V C 0.455 176.493 176.094 -0.093 0.000 1.040 104 V CA 0.043 62.287 62.300 -0.093 0.000 1.008 104 V CB 1.194 32.951 31.823 -0.109 0.000 0.990 104 V HN -0.015 nan 8.190 nan 0.000 0.477 105 T N 7.260 121.711 114.554 -0.171 0.000 2.776 105 T HA 0.241 4.588 4.350 -0.005 0.000 0.292 105 T C 1.369 175.960 174.700 -0.182 0.000 0.921 105 T CA -0.201 61.805 62.100 -0.157 0.000 1.038 105 T CB 0.507 69.272 68.868 -0.171 0.000 0.910 105 T HN 0.462 nan 8.240 nan 0.000 0.536 106 L N 2.205 123.359 121.223 -0.114 0.000 2.127 106 L HA -0.184 4.153 4.340 -0.005 0.000 0.211 106 L C 2.763 179.537 176.870 -0.161 0.000 1.089 106 L CA 1.294 56.074 54.840 -0.101 0.000 0.757 106 L CB -0.527 41.450 42.059 -0.136 0.000 0.899 106 L HN 0.761 nan 8.230 nan 0.000 0.434 107 A N -0.845 121.872 122.820 -0.171 0.000 1.908 107 A HA -0.243 4.074 4.320 -0.005 0.000 0.218 107 A C 2.181 179.717 177.584 -0.080 0.000 1.181 107 A CA 1.362 53.331 52.037 -0.113 0.000 0.627 107 A CB -0.370 18.564 19.000 -0.111 0.000 0.818 107 A HN 0.404 nan 8.150 nan 0.000 0.445 108 Q N -0.261 119.438 119.800 -0.168 0.000 2.050 108 Q HA -0.101 4.236 4.340 -0.005 0.000 0.202 108 Q C 2.265 178.095 176.000 -0.283 0.000 0.980 108 Q CA 1.363 57.040 55.803 -0.210 0.000 0.840 108 Q CB -0.520 28.056 28.738 -0.270 0.000 0.898 108 Q HN 0.729 nan 8.270 nan 0.000 0.424 109 L N -0.775 120.160 121.223 -0.479 0.000 1.994 109 L HA -0.215 4.122 4.340 -0.005 0.000 0.208 109 L C 2.431 178.723 176.870 -0.964 0.000 1.071 109 L CA 1.278 55.526 54.840 -0.988 0.000 0.745 109 L CB -0.745 40.564 42.059 -1.250 0.000 0.892 109 L HN 0.153 nan 8.230 nan 0.000 0.431 110 Y N -0.253 119.709 120.300 -0.563 0.000 2.139 110 Y HA -0.353 4.194 4.550 -0.005 0.000 0.282 110 Y C 2.910 178.786 175.900 -0.041 0.000 1.179 110 Y CA 1.897 59.951 58.100 -0.076 0.000 1.161 110 Y CB -0.800 37.747 38.460 0.145 0.000 0.970 110 Y HN 0.283 nan 8.280 nan 0.000 0.511 111 H N -1.048 118.029 119.070 0.012 0.000 2.290 111 H HA -0.238 4.316 4.556 -0.004 0.000 0.298 111 H C 2.289 177.593 175.328 -0.040 0.000 1.087 111 H CA 2.209 58.260 56.048 0.005 0.000 1.291 111 H CB -0.517 29.230 29.762 -0.025 0.000 1.369 111 H HN 0.493 nan 8.280 nan 0.000 0.492 112 H N 0.190 119.171 119.070 -0.148 0.000 2.290 112 H HA -0.184 4.369 4.556 -0.004 0.000 0.298 112 H C 2.243 177.478 175.328 -0.155 0.000 1.087 112 H CA 2.547 58.479 56.048 -0.194 0.000 1.291 112 H CB -0.658 28.928 29.762 -0.294 0.000 1.369 112 H HN 0.350 nan 8.280 nan 0.000 0.492 113 W N 0.688 121.726 121.300 -0.436 0.000 2.335 113 W HA -0.042 4.616 4.660 -0.003 0.000 0.311 113 W C 2.859 179.136 176.519 -0.403 0.000 1.213 113 W CA 1.309 58.267 57.345 -0.645 0.000 1.274 113 W CB -1.382 27.272 29.460 -1.344 0.000 1.148 113 W HN 0.464 nan 8.180 nan 0.000 0.498 114 G N 0.332 109.120 108.800 -0.020 0.000 2.442 114 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.219 114 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.219 114 G C 1.672 176.563 174.900 -0.014 0.000 1.141 114 G CA 1.988 47.149 45.100 0.101 0.000 0.763 114 G HN 0.339 nan 8.290 nan 0.000 0.554 115 S N 0.254 115.853 115.700 -0.167 0.000 2.436 115 S HA -0.035 4.432 4.470 -0.005 0.000 0.228 115 S C 2.171 176.727 174.600 -0.075 0.000 1.014 115 S CA 1.394 59.503 58.200 -0.152 0.000 0.950 115 S CB -0.134 62.917 63.200 -0.248 0.000 0.784 115 S HN 0.723 nan 8.310 nan 0.000 0.504 116 V N -1.845 118.013 119.914 -0.093 0.000 3.650 116 V HA 0.393 4.510 4.120 -0.005 0.000 0.271 116 V C -0.003 176.138 176.094 0.079 0.000 1.281 116 V CA 0.429 62.710 62.300 -0.031 0.000 1.120 116 V CB -0.229 31.535 31.823 -0.099 0.000 0.856 116 V HN 0.353 nan 8.190 nan 0.000 0.443 117 D N -0.305 120.184 120.400 0.149 0.000 2.336 117 D HA 0.344 4.981 4.640 -0.005 0.000 0.248 117 D C 0.920 177.381 176.300 0.270 0.000 1.326 117 D CA 0.128 54.298 54.000 0.283 0.000 0.973 117 D CB 1.756 42.860 40.800 0.506 0.000 1.255 117 D HN 0.042 nan 8.370 nan 0.000 0.558 118 S N 1.705 117.521 115.700 0.193 0.000 2.387 118 S HA -0.254 4.213 4.470 -0.005 0.000 0.230 118 S C 1.564 176.258 174.600 0.158 0.000 1.035 118 S CA 1.405 59.692 58.200 0.145 0.000 1.014 118 S CB -0.326 62.939 63.200 0.108 0.000 0.836 118 S HN 0.704 nan 8.310 nan 0.000 0.466 119 H N 0.473 119.605 119.070 0.103 0.000 2.326 119 H HA -0.024 4.529 4.556 -0.005 0.000 0.301 119 H C 1.815 177.200 175.328 0.096 0.000 1.081 119 H CA 1.727 57.797 56.048 0.037 0.000 1.334 119 H CB -0.584 29.108 29.762 -0.118 0.000 1.385 119 H HN 0.380 nan 8.280 nan 0.000 0.504 120 F N 1.021 120.995 119.950 0.039 0.000 2.095 120 F HA -0.251 4.274 4.527 -0.005 0.000 0.298 120 F C 2.759 178.491 175.800 -0.114 0.000 1.104 120 F CA 2.059 60.018 58.000 -0.069 0.000 1.232 120 F CB -0.431 38.590 39.000 0.035 0.000 0.987 120 F HN 0.307 nan 8.300 nan 0.000 0.475 121 Q N 0.810 120.733 119.800 0.204 0.000 2.062 121 Q HA -0.281 4.056 4.340 -0.005 0.000 0.209 121 Q C 2.257 178.242 176.000 -0.024 0.000 0.996 121 Q CA 3.232 59.107 55.803 0.119 0.000 0.859 121 Q CB -0.822 27.977 28.738 0.103 0.000 0.920 121 Q HN 0.570 nan 8.270 nan 0.000 0.415 122 E N -0.473 119.680 120.200 -0.078 0.000 2.048 122 E HA -0.207 4.140 4.350 -0.005 0.000 0.202 122 E C 2.045 178.538 176.600 -0.178 0.000 1.021 122 E CA 2.119 58.452 56.400 -0.112 0.000 0.825 122 E CB -1.360 28.267 29.700 -0.121 0.000 0.756 122 E HN 0.324 nan 8.360 nan 0.000 0.454 123 V N 1.068 120.755 119.914 -0.378 0.000 2.343 123 V HA -0.098 4.019 4.120 -0.005 0.000 0.247 123 V C 2.971 178.901 176.094 -0.273 0.000 1.051 123 V CA 1.819 63.887 62.300 -0.387 0.000 1.036 123 V CB -0.982 30.454 31.823 -0.645 0.000 0.654 123 V HN 0.703 nan 8.190 nan 0.000 0.451 124 A N -0.243 122.318 122.820 -0.431 0.000 1.986 124 A HA -0.309 4.008 4.320 -0.005 0.000 0.220 124 A C 2.382 180.042 177.584 0.127 0.000 1.171 124 A CA 2.753 54.682 52.037 -0.181 0.000 0.640 124 A CB -0.807 18.125 19.000 -0.114 0.000 0.811 124 A HN 0.674 nan 8.150 nan 0.000 0.451 125 Q N -0.363 119.478 119.800 0.069 0.000 2.061 125 Q HA -0.148 4.189 4.340 -0.005 0.000 0.204 125 Q C 1.995 178.044 176.000 0.082 0.000 0.984 125 Q CA 1.867 57.721 55.803 0.085 0.000 0.846 125 Q CB -0.645 28.122 28.738 0.049 0.000 0.902 125 Q HN 0.596 nan 8.270 nan 0.000 0.421 126 K N -1.467 119.000 120.400 0.111 0.000 2.417 126 K HA 0.215 4.533 4.320 -0.005 0.000 0.196 126 K C -0.894 175.654 176.600 -0.087 0.000 1.023 126 K CA -0.049 56.268 56.287 0.050 0.000 1.122 126 K CB 0.318 32.881 32.500 0.105 0.000 0.850 126 K HN 0.478 nan 8.250 nan 0.000 0.521 127 F N 0.557 120.511 119.950 0.007 0.000 2.766 127 F HA 0.166 4.689 4.527 -0.005 0.000 0.355 127 F C 0.571 176.456 175.800 0.142 0.000 1.434 127 F CA -0.652 57.367 58.000 0.032 0.000 1.139 127 F CB 0.342 39.329 39.000 -0.021 0.000 1.816 127 F HN -0.212 nan 8.300 nan 0.000 0.600 128 Q N -0.236 119.662 119.800 0.164 0.000 2.317 128 Q HA 0.578 4.915 4.340 -0.005 0.000 0.229 128 Q C 1.240 177.230 176.000 -0.016 0.000 0.984 128 Q CA -0.224 55.620 55.803 0.068 0.000 0.911 128 Q CB 0.690 29.401 28.738 -0.046 0.000 1.217 128 Q HN 1.353 nan 8.270 nan 0.000 0.501 129 G N -1.093 107.598 108.800 -0.183 0.000 2.160 129 G HA2 -0.125 3.832 3.960 -0.005 0.000 0.251 129 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.251 129 G C 0.057 174.962 174.900 0.009 0.000 1.008 129 G CA 0.225 45.257 45.100 -0.114 0.000 0.724 129 G HN 1.455 nan 8.290 nan 0.000 0.514 130 V N 2.008 122.024 119.914 0.169 0.000 2.334 130 V HA 0.544 4.661 4.120 -0.005 0.000 0.267 130 V C 0.943 177.171 176.094 0.222 0.000 1.040 130 V CA 0.126 62.535 62.300 0.182 0.000 0.866 130 V CB 0.409 32.376 31.823 0.239 0.000 1.019 130 V HN 0.726 nan 8.190 nan 0.000 0.468 131 R N 4.364 124.909 120.500 0.076 0.000 3.006 131 R HA 0.875 5.212 4.340 -0.005 0.000 0.235 131 R C -1.374 174.717 176.300 -0.349 0.000 1.362 131 R CA -1.039 55.081 56.100 0.034 0.000 1.067 131 R CB 1.135 31.513 30.300 0.129 0.000 1.396 131 R HN 0.366 nan 8.270 nan 0.000 0.504 132 L N 0.895 121.576 121.223 -0.902 0.000 2.334 132 L HA 0.459 4.796 4.340 -0.005 0.000 0.276 132 L C -0.823 175.649 176.870 -0.663 0.000 1.014 132 L CA -0.764 53.494 54.840 -0.970 0.000 0.815 132 L CB 1.876 42.934 42.059 -1.668 0.000 1.268 132 L HN 0.495 nan 8.230 nan 0.000 0.428 133 L N 3.465 124.339 121.223 -0.582 0.000 2.375 133 L HA 0.503 4.840 4.340 -0.005 0.000 0.271 133 L C 0.228 176.799 176.870 -0.499 0.000 1.107 133 L CA -0.511 53.904 54.840 -0.708 0.000 0.806 133 L CB 0.829 42.349 42.059 -0.899 0.000 1.146 133 L HN 0.548 nan 8.230 nan 0.000 0.447 134 R N 2.839 123.078 120.500 -0.434 0.000 2.247 134 R HA 0.267 4.604 4.340 -0.005 0.000 0.329 134 R C -0.569 175.666 176.300 -0.110 0.000 1.014 134 R CA -0.410 55.575 56.100 -0.192 0.000 0.907 134 R CB 0.667 30.925 30.300 -0.071 0.000 1.146 134 R HN 0.650 nan 8.270 nan 0.000 0.499 135 Q N 1.612 121.364 119.800 -0.080 0.000 2.237 135 Q HA 0.088 4.425 4.340 -0.005 0.000 0.219 135 Q C -0.721 175.298 176.000 0.032 0.000 0.999 135 Q CA -0.586 55.238 55.803 0.034 0.000 0.959 135 Q CB 0.990 29.737 28.738 0.016 0.000 1.173 135 Q HN 0.540 nan 8.270 nan 0.000 0.527 136 D N -0.140 120.277 120.400 0.029 0.000 2.264 136 D HA 0.112 4.749 4.640 -0.005 0.000 0.250 136 D C -1.919 174.360 176.300 -0.036 0.000 1.113 136 D CA -1.747 52.252 54.000 -0.001 0.000 0.871 136 D CB 1.209 42.005 40.800 -0.006 0.000 1.167 136 D HN 0.082 nan 8.370 nan 0.000 0.447 137 P HA -0.263 nan 4.420 nan 0.000 0.216 137 P C 1.420 178.706 177.300 -0.023 0.000 1.167 137 P CA 1.024 64.108 63.100 -0.027 0.000 0.933 137 P CB 0.077 31.766 31.700 -0.019 0.000 0.793 138 I N -0.480 120.109 120.570 0.033 0.000 2.091 138 I HA -0.254 3.913 4.170 -0.005 0.000 0.239 138 I C 2.449 178.547 176.117 -0.032 0.000 1.061 138 I CA 1.842 63.236 61.300 0.157 0.000 1.317 138 I CB -1.725 36.433 38.000 0.262 0.000 1.031 138 I HN 0.159 nan 8.210 nan 0.000 0.401 139 E N 0.102 120.009 120.200 -0.488 0.000 2.085 139 E HA -0.291 4.056 4.350 -0.005 0.000 0.194 139 E C 2.509 178.758 176.600 -0.585 0.000 0.994 139 E CA 2.037 57.647 56.400 -1.316 0.000 0.801 139 E CB -0.144 28.989 29.700 -0.945 0.000 0.743 139 E HN 0.540 nan 8.360 nan 0.000 0.453 140 C N 0.407 119.553 119.300 -0.255 0.000 2.440 140 C HA -0.020 4.437 4.460 -0.005 0.000 0.278 140 C C 2.612 177.602 174.990 0.001 0.000 1.295 140 C CA 0.669 59.631 59.018 -0.093 0.000 1.738 140 C CB -1.213 26.549 27.740 0.036 0.000 1.987 140 C HN 0.645 nan 8.230 nan 0.000 0.492 141 L N -0.478 120.715 121.223 -0.050 0.000 1.994 141 L HA -0.059 4.278 4.340 -0.005 0.000 0.208 141 L C 2.319 179.081 176.870 -0.179 0.000 1.071 141 L CA 2.176 56.935 54.840 -0.135 0.000 0.745 141 L CB -0.616 41.254 42.059 -0.315 0.000 0.892 141 L HN 0.315 nan 8.230 nan 0.000 0.431 142 F N -0.526 119.468 119.950 0.073 0.000 2.325 142 F HA -0.117 4.407 4.527 -0.005 0.000 0.299 142 F C 2.626 178.480 175.800 0.089 0.000 1.090 142 F CA 1.025 59.112 58.000 0.145 0.000 1.392 142 F CB -0.357 38.832 39.000 0.314 0.000 1.053 142 F HN 0.059 nan 8.300 nan 0.000 0.521 143 S N -0.110 115.656 115.700 0.110 0.000 2.345 143 S HA -0.136 4.331 4.470 -0.005 0.000 0.220 143 S C 1.803 176.281 174.600 -0.204 0.000 1.031 143 S CA 1.153 59.288 58.200 -0.108 0.000 0.996 143 S CB -0.604 62.447 63.200 -0.248 0.000 0.882 143 S HN 0.305 nan 8.310 nan 0.000 0.445 144 F N 1.164 121.154 119.950 0.067 0.000 2.451 144 F HA 0.096 4.620 4.527 -0.005 0.000 0.299 144 F C 1.927 177.737 175.800 0.017 0.000 1.101 144 F CA 0.324 58.354 58.000 0.051 0.000 1.436 144 F CB -0.284 38.743 39.000 0.045 0.000 1.074 144 F HN 0.177 nan 8.300 nan 0.000 0.553 145 I N -1.046 119.614 120.570 0.150 0.000 2.315 145 I HA -0.295 3.872 4.170 -0.005 0.000 0.248 145 I C 2.000 178.198 176.117 0.136 0.000 1.117 145 I CA 0.886 62.258 61.300 0.119 0.000 1.404 145 I CB -0.367 37.692 38.000 0.100 0.000 1.071 145 I HN 0.213 nan 8.210 nan 0.000 0.419 146 C N 0.425 119.771 119.300 0.076 0.000 2.456 146 C HA -0.060 4.397 4.460 -0.005 0.000 0.279 146 C C 3.055 178.027 174.990 -0.030 0.000 1.427 146 C CA 1.066 60.083 59.018 -0.001 0.000 1.778 146 C CB -1.253 26.440 27.740 -0.077 0.000 1.842 146 C HN 0.626 nan 8.230 nan 0.000 0.531 147 S N 1.303 117.021 115.700 0.030 0.000 2.470 147 S HA -0.039 4.428 4.470 -0.005 0.000 0.225 147 S C 0.954 175.647 174.600 0.154 0.000 1.006 147 S CA 0.631 58.891 58.200 0.099 0.000 0.934 147 S CB -0.669 62.716 63.200 0.308 0.000 0.778 147 S HN 0.681 nan 8.310 nan 0.000 0.517 148 S N 2.527 118.324 115.700 0.161 0.000 2.563 148 S HA 0.066 4.533 4.470 -0.005 0.000 0.294 148 S C 0.356 175.068 174.600 0.187 0.000 1.279 148 S CA 0.063 58.371 58.200 0.180 0.000 1.069 148 S CB -0.666 62.658 63.200 0.208 0.000 0.828 148 S HN 0.707 nan 8.310 nan 0.000 0.497 149 N N 1.543 120.354 118.700 0.184 0.000 2.705 149 N HA -0.274 4.463 4.740 -0.005 0.000 0.255 149 N C -0.689 174.909 175.510 0.146 0.000 1.008 149 N CA 0.565 53.722 53.050 0.178 0.000 0.742 149 N CB -0.960 37.675 38.487 0.245 0.000 0.906 149 N HN 0.851 nan 8.380 nan 0.000 0.541 150 N N 0.238 119.022 118.700 0.140 0.000 3.020 150 N HA 0.344 5.081 4.740 -0.005 0.000 0.248 150 N C -1.914 173.689 175.510 0.155 0.000 1.480 150 N CA -0.691 52.427 53.050 0.114 0.000 0.874 150 N CB 1.018 39.545 38.487 0.066 0.000 1.433 150 N HN 0.365 nan 8.380 nan 0.000 0.530 151 N N 0.663 119.448 118.700 0.142 0.000 2.384 151 N HA 0.335 5.072 4.740 -0.005 0.000 0.301 151 N C 0.893 176.527 175.510 0.207 0.000 1.133 151 N CA -0.471 52.691 53.050 0.187 0.000 0.853 151 N CB 1.583 40.163 38.487 0.156 0.000 1.241 151 N HN 0.591 nan 8.380 nan 0.000 0.502 152 I N 0.658 121.401 120.570 0.288 0.000 2.300 152 I HA -0.346 3.821 4.170 -0.005 0.000 0.252 152 I C 2.380 178.672 176.117 0.291 0.000 1.119 152 I CA 1.846 63.374 61.300 0.379 0.000 1.384 152 I CB -0.376 37.853 38.000 0.383 0.000 1.062 152 I HN 0.742 nan 8.210 nan 0.000 0.426 153 A N 0.524 123.466 122.820 0.204 0.000 1.855 153 A HA -0.191 4.126 4.320 -0.005 0.000 0.215 153 A C 2.488 180.142 177.584 0.116 0.000 1.191 153 A CA 1.277 53.410 52.037 0.159 0.000 0.613 153 A CB -0.521 18.555 19.000 0.126 0.000 0.829 153 A HN 0.240 nan 8.150 nan 0.000 0.442 154 R N -0.399 120.153 120.500 0.087 0.000 2.070 154 R HA -0.105 4.233 4.340 -0.005 0.000 0.233 154 R C 2.102 178.403 176.300 0.001 0.000 1.137 154 R CA 1.739 57.863 56.100 0.040 0.000 0.945 154 R CB -0.668 29.648 30.300 0.028 0.000 0.845 154 R HN 0.635 nan 8.270 nan 0.000 0.430 155 I N 0.191 120.744 120.570 -0.027 0.000 2.113 155 I HA -0.343 3.825 4.170 -0.005 0.000 0.242 155 I C 2.229 178.233 176.117 -0.187 0.000 1.064 155 I CA 1.881 63.057 61.300 -0.205 0.000 1.320 155 I CB -0.679 37.073 38.000 -0.414 0.000 1.028 155 I HN 0.203 nan 8.210 nan 0.000 0.406 156 T N 0.438 115.012 114.554 0.034 0.000 2.759 156 T HA -0.148 4.199 4.350 -0.005 0.000 0.269 156 T C 1.849 176.597 174.700 0.080 0.000 1.042 156 T CA 1.500 63.701 62.100 0.168 0.000 1.140 156 T CB -0.720 68.319 68.868 0.283 0.000 0.864 156 T HN 0.643 nan 8.240 nan 0.000 0.455 157 G N 0.988 109.816 108.800 0.046 0.000 2.414 157 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.215 157 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.215 157 G C 1.549 176.445 174.900 -0.007 0.000 1.188 157 G CA 0.603 45.717 45.100 0.024 0.000 0.783 157 G HN 0.395 nan 8.290 nan 0.000 0.537 158 M N 0.120 119.700 119.600 -0.033 0.000 2.065 158 M HA -0.092 4.385 4.480 -0.005 0.000 0.259 158 M C 2.661 178.931 176.300 -0.049 0.000 1.069 158 M CA 1.131 56.401 55.300 -0.050 0.000 1.110 158 M CB -0.521 32.035 32.600 -0.073 0.000 1.328 158 M HN 0.073 nan 8.290 nan 0.000 0.405 159 V N 0.316 120.198 119.914 -0.053 0.000 2.568 159 V HA -0.278 3.839 4.120 -0.005 0.000 0.253 159 V C 2.213 178.313 176.094 0.010 0.000 1.072 159 V CA 1.979 64.275 62.300 -0.006 0.000 1.084 159 V CB -0.835 30.997 31.823 0.014 0.000 0.676 159 V HN 0.517 nan 8.190 nan 0.000 0.469 160 E N 0.012 120.216 120.200 0.007 0.000 2.028 160 E HA -0.206 4.141 4.350 -0.005 0.000 0.190 160 E C 2.465 179.031 176.600 -0.055 0.000 0.984 160 E CA 0.946 57.345 56.400 -0.002 0.000 0.800 160 E CB 0.026 29.731 29.700 0.008 0.000 0.758 160 E HN 0.435 nan 8.360 nan 0.000 0.448 161 R N 0.303 120.767 120.500 -0.060 0.000 2.096 161 R HA -0.144 4.193 4.340 -0.005 0.000 0.235 161 R C 2.377 178.601 176.300 -0.128 0.000 1.127 161 R CA 0.971 57.016 56.100 -0.091 0.000 0.968 161 R CB -0.433 29.831 30.300 -0.059 0.000 0.861 161 R HN 0.199 nan 8.270 nan 0.000 0.440 162 L N 0.030 121.191 121.223 -0.105 0.000 2.042 162 L HA -0.217 4.120 4.340 -0.005 0.000 0.210 162 L C 1.714 178.477 176.870 -0.178 0.000 1.076 162 L CA 1.761 56.533 54.840 -0.113 0.000 0.749 162 L CB -0.636 41.333 42.059 -0.149 0.000 0.893 162 L HN 0.222 nan 8.230 nan 0.000 0.432 163 C N -0.819 118.350 119.300 -0.218 0.000 2.457 163 C HA -0.069 4.388 4.460 -0.005 0.000 0.278 163 C C 3.137 177.874 174.990 -0.422 0.000 1.309 163 C CA 1.001 59.867 59.018 -0.253 0.000 1.735 163 C CB -1.245 26.434 27.740 -0.101 0.000 1.992 163 C HN 0.736 nan 8.230 nan 0.000 0.493 164 Q N 0.542 120.065 119.800 -0.462 0.000 2.050 164 Q HA -0.039 4.298 4.340 -0.005 0.000 0.202 164 Q C 2.284 177.831 176.000 -0.754 0.000 0.980 164 Q CA 2.150 57.452 55.803 -0.836 0.000 0.840 164 Q CB -1.043 27.481 28.738 -0.357 0.000 0.898 164 Q HN 0.747 nan 8.270 nan 0.000 0.424 165 A N -0.901 121.605 122.820 -0.524 0.000 1.898 165 A HA 0.207 4.524 4.320 -0.005 0.000 0.216 165 A C 1.545 178.538 177.584 -0.985 0.000 1.181 165 A CA 1.525 53.124 52.037 -0.730 0.000 0.620 165 A CB -0.126 18.374 19.000 -0.834 0.000 0.819 165 A HN 0.678 nan 8.150 nan 0.000 0.442 166 F N -1.116 118.606 119.950 -0.381 0.000 2.772 166 F HA 0.381 4.905 4.527 -0.005 0.000 0.316 166 F C 1.115 176.754 175.800 -0.268 0.000 1.114 166 F CA -0.269 57.551 58.000 -0.301 0.000 1.191 166 F CB 0.344 39.154 39.000 -0.316 0.000 1.065 166 F HN 0.209 nan 8.300 nan 0.000 0.534 167 G N 0.589 109.281 108.800 -0.179 0.000 2.434 167 G HA2 0.563 4.520 3.960 -0.005 0.000 0.330 167 G HA3 0.563 4.520 3.960 -0.005 0.000 0.330 167 G C -2.937 172.026 174.900 0.105 0.000 1.155 167 G CA -1.798 43.262 45.100 -0.067 0.000 0.917 167 G HN -0.233 nan 8.290 nan 0.000 0.493 168 P HA 0.217 nan 4.420 nan 0.000 0.276 168 P C -0.158 177.235 177.300 0.155 0.000 1.243 168 P CA -0.398 62.778 63.100 0.126 0.000 0.768 168 P CB 0.692 32.434 31.700 0.070 0.000 0.856 169 R N 4.127 124.671 120.500 0.073 0.000 2.449 169 R HA 0.167 4.504 4.340 -0.005 0.000 0.296 169 R C 0.075 176.275 176.300 -0.166 0.000 1.047 169 R CA 0.216 56.161 56.100 -0.258 0.000 1.018 169 R CB -0.186 29.999 30.300 -0.191 0.000 0.962 169 R HN 0.438 nan 8.270 nan 0.000 0.428 170 L N 4.151 125.256 121.223 -0.197 0.000 2.575 170 L HA 0.373 4.710 4.340 -0.005 0.000 0.188 170 L C 0.553 177.366 176.870 -0.096 0.000 1.290 170 L CA -0.568 54.216 54.840 -0.093 0.000 2.165 170 L CB -0.368 41.664 42.059 -0.044 0.000 1.984 170 L HN 0.660 nan 8.230 nan 0.000 1.006 171 I N -2.526 118.002 120.570 -0.070 0.000 3.170 171 I HA 0.461 4.628 4.170 -0.005 0.000 0.312 171 I C -0.519 175.577 176.117 -0.034 0.000 1.085 171 I CA -0.657 60.602 61.300 -0.069 0.000 0.999 171 I CB 1.491 39.437 38.000 -0.091 0.000 1.233 171 I HN 0.271 nan 8.210 nan 0.000 0.467 172 Q N 2.035 121.802 119.800 -0.055 0.000 2.330 172 Q HA 0.690 5.027 4.340 -0.005 0.000 0.269 172 Q C -2.104 173.854 176.000 -0.071 0.000 1.022 172 Q CA -0.639 55.135 55.803 -0.049 0.000 0.796 172 Q CB 1.736 30.438 28.738 -0.060 0.000 1.271 172 Q HN 0.820 nan 8.270 nan 0.000 0.450 173 L N 4.614 125.790 121.223 -0.078 0.000 2.356 173 L HA 0.423 4.761 4.340 -0.005 0.000 0.277 173 L C -0.027 176.839 176.870 -0.007 0.000 0.996 173 L CA -0.695 54.036 54.840 -0.181 0.000 0.822 173 L CB 1.566 43.231 42.059 -0.657 0.000 1.256 173 L HN 0.904 nan 8.230 nan 0.000 0.413 174 D N 1.761 122.182 120.400 0.034 0.000 3.608 174 D HA -0.268 4.369 4.640 -0.005 0.000 0.152 174 D C 0.279 176.605 176.300 0.042 0.000 0.971 174 D CA 2.093 56.142 54.000 0.081 0.000 1.072 174 D CB -0.199 40.707 40.800 0.176 0.000 0.507 174 D HN 0.937 nan 8.370 nan 0.000 0.520 175 D N 0.870 121.297 120.400 0.045 0.000 2.491 175 D HA 0.248 4.885 4.640 -0.005 0.000 0.228 175 D C -0.088 176.201 176.300 -0.018 0.000 1.183 175 D CA -0.053 53.951 54.000 0.006 0.000 0.827 175 D CB -0.018 40.783 40.800 0.001 0.000 0.989 175 D HN 0.095 nan 8.370 nan 0.000 0.494 176 V N 0.458 120.361 119.914 -0.018 0.000 2.448 176 V HA 0.384 4.502 4.120 -0.005 0.000 0.295 176 V C 0.037 176.000 176.094 -0.219 0.000 1.025 176 V CA -0.569 61.652 62.300 -0.132 0.000 0.859 176 V CB 1.875 33.618 31.823 -0.134 0.000 0.988 176 V HN 0.077 nan 8.190 nan 0.000 0.431 177 T N 4.902 119.301 114.554 -0.258 0.000 2.756 177 T HA 0.534 4.881 4.350 -0.005 0.000 0.290 177 T C -0.682 173.798 174.700 -0.367 0.000 0.985 177 T CA -0.181 61.775 62.100 -0.240 0.000 0.955 177 T CB 0.320 69.091 68.868 -0.163 0.000 0.930 177 T HN 0.390 nan 8.240 nan 0.000 0.451 178 Y N 2.998 123.174 120.300 -0.207 0.000 2.335 178 Y HA 0.277 4.824 4.550 -0.004 0.000 0.331 178 Y C 1.300 177.022 175.900 -0.296 0.000 1.094 178 Y CA -0.264 57.730 58.100 -0.177 0.000 1.253 178 Y CB 0.607 38.968 38.460 -0.165 0.000 1.203 178 Y HN 0.557 nan 8.280 nan 0.000 0.508 179 H N 1.084 120.187 119.070 0.056 0.000 2.621 179 H HA 0.412 4.965 4.556 -0.005 0.000 0.360 179 H C 0.177 175.535 175.328 0.051 0.000 1.163 179 H CA -0.710 55.350 56.048 0.020 0.000 1.194 179 H CB 1.918 31.657 29.762 -0.039 0.000 1.649 179 H HN 0.885 nan 8.280 nan 0.000 0.532 180 G N 0.776 109.671 108.800 0.158 0.000 2.562 180 G HA2 0.225 4.182 3.960 -0.005 0.000 0.275 180 G HA3 0.225 4.182 3.960 -0.005 0.000 0.275 180 G C -0.701 174.297 174.900 0.164 0.000 1.196 180 G CA -0.416 44.771 45.100 0.145 0.000 0.908 180 G HN 0.405 nan 8.290 nan 0.000 0.524 181 F N 1.140 121.123 119.950 0.056 0.000 2.471 181 F HA 0.397 4.921 4.527 -0.004 0.000 0.353 181 F C -1.527 174.290 175.800 0.029 0.000 1.113 181 F CA -1.625 56.401 58.000 0.043 0.000 1.262 181 F CB 0.909 39.938 39.000 0.049 0.000 1.146 181 F HN 0.166 nan 8.300 nan 0.000 0.578 182 P HA 0.055 nan 4.420 nan 0.000 0.267 182 P C -1.018 176.245 177.300 -0.061 0.000 1.200 182 P CA -0.119 62.810 63.100 -0.284 0.000 0.772 182 P CB 0.523 31.938 31.700 -0.476 0.000 0.855 183 S N 1.705 117.394 115.700 -0.017 0.000 2.681 183 S HA 0.254 4.722 4.470 -0.005 0.000 0.270 183 S C 1.243 175.827 174.600 -0.026 0.000 1.209 183 S CA -0.614 57.611 58.200 0.041 0.000 0.988 183 S CB 0.127 63.355 63.200 0.046 0.000 1.006 183 S HN 0.299 nan 8.310 nan 0.000 0.558 184 L N 0.427 121.670 121.223 0.034 0.000 2.056 184 L HA -0.141 4.196 4.340 -0.005 0.000 0.207 184 L C 2.901 179.758 176.870 -0.022 0.000 1.078 184 L CA 1.315 56.166 54.840 0.019 0.000 0.749 184 L CB -0.698 41.434 42.059 0.120 0.000 0.901 184 L HN 0.669 nan 8.230 nan 0.000 0.433 185 Q N -0.051 119.752 119.800 0.005 0.000 2.045 185 Q HA -0.215 4.122 4.340 -0.005 0.000 0.206 185 Q C 2.349 178.332 176.000 -0.027 0.000 0.991 185 Q CA 2.116 57.919 55.803 0.001 0.000 0.851 185 Q CB -0.720 28.029 28.738 0.019 0.000 0.911 185 Q HN 0.523 nan 8.270 nan 0.000 0.418 186 A N 0.402 123.201 122.820 -0.035 0.000 1.851 186 A HA -0.189 4.128 4.320 -0.005 0.000 0.216 186 A C 2.136 179.611 177.584 -0.180 0.000 1.195 186 A CA 1.593 53.612 52.037 -0.031 0.000 0.622 186 A CB -0.979 18.027 19.000 0.010 0.000 0.831 186 A HN 0.365 nan 8.150 nan 0.000 0.444 187 L N -0.891 120.148 121.223 -0.307 0.000 2.079 187 L HA -0.227 4.110 4.340 -0.005 0.000 0.210 187 L C 2.852 179.536 176.870 -0.310 0.000 1.081 187 L CA 1.136 55.691 54.840 -0.476 0.000 0.752 187 L CB -0.470 41.217 42.059 -0.621 0.000 0.896 187 L HN 0.468 nan 8.230 nan 0.000 0.433 188 A N 0.043 122.763 122.820 -0.167 0.000 2.206 188 A HA 0.181 4.498 4.320 -0.005 0.000 0.211 188 A C 1.426 178.974 177.584 -0.061 0.000 1.158 188 A CA 0.527 52.516 52.037 -0.079 0.000 0.761 188 A CB -0.867 18.120 19.000 -0.022 0.000 0.801 188 A HN 0.352 nan 8.150 nan 0.000 0.473 189 G N 0.910 109.667 108.800 -0.071 0.000 2.690 189 G HA2 0.357 4.315 3.960 -0.005 0.000 0.239 189 G HA3 0.357 4.315 3.960 -0.005 0.000 0.239 189 G C -2.264 172.635 174.900 -0.001 0.000 1.233 189 G CA -0.670 44.422 45.100 -0.014 0.000 0.847 189 G HN 0.264 nan 8.290 nan 0.000 0.588 190 P HA 0.171 nan 4.420 nan 0.000 0.271 190 P C -0.132 177.197 177.300 0.048 0.000 1.220 190 P CA 0.230 63.346 63.100 0.027 0.000 0.768 190 P CB 1.011 32.727 31.700 0.027 0.000 0.848 191 E N -0.053 120.169 120.200 0.037 0.000 3.927 191 E HA -0.174 4.174 4.350 -0.005 0.000 0.330 191 E C 1.067 177.721 176.600 0.090 0.000 0.751 191 E CA 0.390 56.822 56.400 0.054 0.000 1.254 191 E CB -1.762 27.974 29.700 0.058 0.000 1.643 191 E HN 0.193 nan 8.360 nan 0.000 0.430 192 V N 0.641 120.582 119.914 0.044 0.000 2.287 192 V HA -0.332 3.785 4.120 -0.005 0.000 0.248 192 V C 2.389 178.473 176.094 -0.016 0.000 1.053 192 V CA 2.594 64.875 62.300 -0.031 0.000 1.027 192 V CB -0.454 31.168 31.823 -0.336 0.000 0.646 192 V HN 0.382 nan 8.190 nan 0.000 0.447 193 E N 0.297 120.477 120.200 -0.033 0.000 2.086 193 E HA -0.318 4.029 4.350 -0.005 0.000 0.200 193 E C 2.213 178.830 176.600 0.029 0.000 1.012 193 E CA 1.769 58.159 56.400 -0.016 0.000 0.812 193 E CB -0.274 29.421 29.700 -0.009 0.000 0.743 193 E HN 0.570 nan 8.360 nan 0.000 0.453 194 A N 1.205 124.055 122.820 0.051 0.000 1.865 194 A HA -0.270 4.047 4.320 -0.005 0.000 0.217 194 A C 2.197 179.848 177.584 0.111 0.000 1.191 194 A CA 1.948 54.018 52.037 0.056 0.000 0.623 194 A CB -1.114 17.908 19.000 0.037 0.000 0.826 194 A HN 0.487 nan 8.150 nan 0.000 0.444 195 H N 0.248 119.355 119.070 0.062 0.000 2.289 195 H HA -0.096 4.457 4.556 -0.005 0.000 0.296 195 H C 1.993 177.374 175.328 0.087 0.000 1.091 195 H CA 2.046 58.160 56.048 0.110 0.000 1.274 195 H CB -0.597 29.340 29.762 0.291 0.000 1.364 195 H HN 0.394 nan 8.280 nan 0.000 0.490 196 L N 0.023 121.365 121.223 0.199 0.000 2.081 196 L HA -0.225 4.112 4.340 -0.005 0.000 0.212 196 L C 2.919 179.818 176.870 0.048 0.000 1.080 196 L CA 1.641 56.515 54.840 0.057 0.000 0.754 196 L CB -0.430 41.599 42.059 -0.050 0.000 0.893 196 L HN 0.210 nan 8.230 nan 0.000 0.433 197 R N 0.408 120.937 120.500 0.047 0.000 2.120 197 R HA -0.147 4.190 4.340 -0.005 0.000 0.234 197 R C 2.210 178.530 176.300 0.034 0.000 1.123 197 R CA 1.223 57.335 56.100 0.021 0.000 0.975 197 R CB 0.064 30.373 30.300 0.015 0.000 0.866 197 R HN 0.279 nan 8.270 nan 0.000 0.446 198 K N -0.041 120.402 120.400 0.071 0.000 2.296 198 K HA -0.013 4.304 4.320 -0.005 0.000 0.200 198 K C 1.550 178.190 176.600 0.067 0.000 1.048 198 K CA 0.617 56.940 56.287 0.060 0.000 0.966 198 K CB 0.201 32.734 32.500 0.055 0.000 0.754 198 K HN 0.252 nan 8.250 nan 0.000 0.466 199 L N -0.202 121.073 121.223 0.087 0.000 2.591 199 L HA 0.080 4.417 4.340 -0.005 0.000 0.228 199 L C 0.936 177.811 176.870 0.008 0.000 1.133 199 L CA 0.320 55.189 54.840 0.048 0.000 0.880 199 L CB 0.022 42.104 42.059 0.038 0.000 1.033 199 L HN 0.377 nan 8.230 nan 0.000 0.450 200 G N -0.090 108.712 108.800 0.002 0.000 2.137 200 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.237 200 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.237 200 G C 0.691 175.561 174.900 -0.051 0.000 1.002 200 G CA -0.159 44.928 45.100 -0.020 0.000 0.702 200 G HN 0.200 nan 8.290 nan 0.000 0.515 201 L N 0.336 121.524 121.223 -0.059 0.000 2.622 201 L HA 0.191 4.528 4.340 -0.005 0.000 0.233 201 L C 2.168 178.936 176.870 -0.170 0.000 1.156 201 L CA 1.600 56.382 54.840 -0.098 0.000 0.866 201 L CB -1.668 40.345 42.059 -0.078 0.000 0.980 201 L HN 1.159 nan 8.230 nan 0.000 0.448 202 G N 0.953 109.668 108.800 -0.142 0.000 2.578 202 G HA2 -0.411 3.546 3.960 -0.005 0.000 0.275 202 G HA3 -0.411 3.546 3.960 -0.005 0.000 0.275 202 G C 0.488 175.268 174.900 -0.200 0.000 1.271 202 G CA 0.622 45.613 45.100 -0.183 0.000 0.941 202 G HN 0.466 nan 8.290 nan 0.000 0.564 203 Y N 0.340 120.570 120.300 -0.117 0.000 2.716 203 Y HA 0.194 4.741 4.550 -0.005 0.000 0.302 203 Y C 2.545 178.182 175.900 -0.439 0.000 1.160 203 Y CA 1.460 59.421 58.100 -0.233 0.000 1.362 203 Y CB -0.445 37.887 38.460 -0.213 0.000 0.988 203 Y HN 0.432 nan 8.280 nan 0.000 0.546 204 R N 0.484 120.710 120.500 -0.457 0.000 2.275 204 R HA 0.194 4.531 4.340 -0.005 0.000 0.199 204 R C 2.382 178.619 176.300 -0.105 0.000 0.989 204 R CA 0.532 56.474 56.100 -0.264 0.000 1.016 204 R CB -0.147 30.078 30.300 -0.125 0.000 0.918 204 R HN 0.484 nan 8.270 nan 0.000 0.473 205 A N 1.819 124.564 122.820 -0.125 0.000 1.892 205 A HA -0.253 4.064 4.320 -0.005 0.000 0.218 205 A C 2.139 179.705 177.584 -0.031 0.000 1.188 205 A CA 1.680 53.680 52.037 -0.063 0.000 0.631 205 A CB -0.447 18.520 19.000 -0.054 0.000 0.822 205 A HN 0.278 nan 8.150 nan 0.000 0.447 206 R N -2.151 118.313 120.500 -0.061 0.000 2.092 206 R HA -0.142 4.195 4.340 -0.005 0.000 0.231 206 R C 1.872 178.253 176.300 0.134 0.000 1.119 206 R CA 1.517 57.617 56.100 -0.001 0.000 0.970 206 R CB -0.436 29.841 30.300 -0.039 0.000 0.864 206 R HN 0.504 nan 8.270 nan 0.000 0.440 207 Y N 0.401 120.758 120.300 0.095 0.000 2.128 207 Y HA -0.188 4.359 4.550 -0.005 0.000 0.284 207 Y C 2.404 178.386 175.900 0.137 0.000 1.154 207 Y CA 0.859 59.024 58.100 0.108 0.000 1.149 207 Y CB -0.899 37.633 38.460 0.120 0.000 0.976 207 Y HN -0.118 nan 8.280 nan 0.000 0.505 208 V N -0.694 119.409 119.914 0.315 0.000 2.233 208 V HA -0.312 3.805 4.120 -0.005 0.000 0.247 208 V C 2.602 178.835 176.094 0.231 0.000 1.050 208 V CA 2.168 64.667 62.300 0.331 0.000 1.010 208 V CB -1.229 30.683 31.823 0.149 0.000 0.637 208 V HN 0.469 nan 8.190 nan 0.000 0.444 209 S N 0.009 115.758 115.700 0.082 0.000 2.353 209 S HA -0.237 4.230 4.470 -0.005 0.000 0.222 209 S C 2.137 176.790 174.600 0.088 0.000 1.035 209 S CA 1.968 60.182 58.200 0.024 0.000 1.025 209 S CB -0.488 62.705 63.200 -0.012 0.000 0.902 209 S HN 0.621 nan 8.310 nan 0.000 0.440 210 A N 0.701 123.595 122.820 0.124 0.000 1.883 210 A HA -0.056 4.261 4.320 -0.005 0.000 0.217 210 A C 2.492 180.154 177.584 0.131 0.000 1.186 210 A CA 2.294 54.403 52.037 0.119 0.000 0.624 210 A CB -1.284 17.804 19.000 0.147 0.000 0.822 210 A HN 0.604 nan 8.150 nan 0.000 0.444 211 S N -0.385 115.430 115.700 0.191 0.000 2.383 211 S HA 0.028 4.495 4.470 -0.005 0.000 0.227 211 S C 2.311 177.076 174.600 0.274 0.000 1.026 211 S CA 1.045 59.357 58.200 0.187 0.000 0.981 211 S CB -0.458 62.824 63.200 0.137 0.000 0.818 211 S HN 0.801 nan 8.310 nan 0.000 0.472 212 A N 2.178 125.225 122.820 0.378 0.000 1.865 212 A HA -0.163 4.155 4.320 -0.005 0.000 0.217 212 A C 2.164 179.842 177.584 0.156 0.000 1.191 212 A CA 1.502 53.725 52.037 0.311 0.000 0.623 212 A CB -0.515 18.521 19.000 0.061 0.000 0.826 212 A HN 0.429 nan 8.150 nan 0.000 0.444 213 R N -0.648 119.909 120.500 0.094 0.000 2.073 213 R HA -0.055 4.282 4.340 -0.005 0.000 0.234 213 R C 2.551 178.870 176.300 0.032 0.000 1.134 213 R CA 1.191 57.320 56.100 0.048 0.000 0.952 213 R CB -0.564 29.754 30.300 0.031 0.000 0.850 213 R HN 0.511 nan 8.270 nan 0.000 0.433 214 A N 1.508 124.348 122.820 0.033 0.000 1.892 214 A HA -0.204 4.113 4.320 -0.005 0.000 0.218 214 A C 2.187 179.728 177.584 -0.072 0.000 1.188 214 A CA 1.535 53.557 52.037 -0.024 0.000 0.631 214 A CB -0.641 18.349 19.000 -0.017 0.000 0.822 214 A HN 0.214 nan 8.150 nan 0.000 0.447 215 I N -1.300 119.274 120.570 0.006 0.000 2.179 215 I HA -0.215 3.952 4.170 -0.005 0.000 0.242 215 I C 2.408 178.532 176.117 0.011 0.000 1.088 215 I CA 0.954 62.264 61.300 0.018 0.000 1.357 215 I CB -0.288 37.846 38.000 0.222 0.000 1.051 215 I HN 0.262 nan 8.210 nan 0.000 0.409 216 L N 0.537 121.790 121.223 0.050 0.000 2.049 216 L HA -0.101 4.236 4.340 -0.005 0.000 0.203 216 L C 1.966 178.836 176.870 -0.000 0.000 1.074 216 L CA 1.831 56.695 54.840 0.040 0.000 0.749 216 L CB -0.751 41.340 42.059 0.053 0.000 0.907 216 L HN 0.209 nan 8.230 nan 0.000 0.439 217 E N -0.196 119.997 120.200 -0.012 0.000 2.403 217 E HA -0.027 4.320 4.350 -0.005 0.000 0.187 217 E C 0.160 176.728 176.600 -0.053 0.000 1.073 217 E CA 0.370 56.755 56.400 -0.024 0.000 0.888 217 E CB 0.109 29.802 29.700 -0.012 0.000 1.035 217 E HN 0.641 nan 8.360 nan 0.000 0.471 218 E N -1.238 118.905 120.200 -0.094 0.000 2.574 218 E HA 0.003 4.350 4.350 -0.005 0.000 0.116 218 E C 0.656 177.112 176.600 -0.241 0.000 0.812 218 E CA 0.002 56.322 56.400 -0.133 0.000 1.417 218 E CB -0.166 29.466 29.700 -0.114 0.000 0.987 218 E HN -0.070 nan 8.360 nan 0.000 0.452 219 Q N -0.055 119.566 119.800 -0.299 0.000 2.040 219 Q HA 0.321 4.658 4.340 -0.005 0.000 0.212 219 Q C 0.997 176.774 176.000 -0.372 0.000 0.766 219 Q CA 1.139 56.593 55.803 -0.582 0.000 0.967 219 Q CB 1.600 29.670 28.738 -1.112 0.000 1.202 219 Q HN 0.534 nan 8.270 nan 0.000 0.446 220 G N -1.184 107.545 108.800 -0.118 0.000 2.232 220 G HA2 0.002 3.959 3.960 -0.005 0.000 0.226 220 G HA3 0.002 3.959 3.960 -0.005 0.000 0.226 220 G C 0.720 175.681 174.900 0.102 0.000 0.996 220 G CA 0.164 45.282 45.100 0.030 0.000 0.626 220 G HN 1.142 nan 8.290 nan 0.000 0.509 221 G N -0.755 108.113 108.800 0.114 0.000 2.681 221 G HA2 0.064 4.021 3.960 -0.005 0.000 0.220 221 G HA3 0.064 4.021 3.960 -0.005 0.000 0.220 221 G C 0.797 175.837 174.900 0.233 0.000 1.353 221 G CA 0.353 45.547 45.100 0.156 0.000 0.872 221 G HN 1.573 nan 8.290 nan 0.000 0.557 222 L N 0.322 121.656 121.223 0.184 0.000 2.123 222 L HA -0.060 4.277 4.340 -0.005 0.000 0.217 222 L C 3.254 180.215 176.870 0.153 0.000 1.081 222 L CA 3.679 58.621 54.840 0.170 0.000 0.772 222 L CB -0.999 41.138 42.059 0.128 0.000 0.890 222 L HN 1.586 nan 8.230 nan 0.000 0.437 223 A N -1.602 121.308 122.820 0.151 0.000 1.873 223 A HA -0.271 4.046 4.320 -0.005 0.000 0.215 223 A C 2.063 179.741 177.584 0.157 0.000 1.186 223 A CA 1.501 53.614 52.037 0.126 0.000 0.616 223 A CB -1.407 17.662 19.000 0.114 0.000 0.823 223 A HN 0.732 nan 8.150 nan 0.000 0.442 224 W N 0.631 121.948 121.300 0.029 0.000 2.302 224 W HA -0.264 4.394 4.660 -0.004 0.000 0.320 224 W C 1.690 178.221 176.519 0.021 0.000 1.241 224 W CA 2.205 59.563 57.345 0.023 0.000 1.264 224 W CB -0.740 28.733 29.460 0.022 0.000 1.154 224 W HN 0.284 nan 8.180 nan 0.000 0.483 225 L N 1.258 122.440 121.223 -0.068 0.000 1.989 225 L HA -0.249 4.088 4.340 -0.005 0.000 0.211 225 L C 2.528 179.253 176.870 -0.243 0.000 1.071 225 L CA 2.528 57.164 54.840 -0.339 0.000 0.749 225 L CB -1.293 40.739 42.059 -0.044 0.000 0.890 225 L HN 0.225 nan 8.230 nan 0.000 0.431 226 Q N -1.298 118.450 119.800 -0.087 0.000 2.364 226 Q HA -0.194 4.143 4.340 -0.005 0.000 0.207 226 Q C 2.218 178.171 176.000 -0.078 0.000 0.970 226 Q CA 1.300 57.067 55.803 -0.060 0.000 0.888 226 Q CB -0.335 28.402 28.738 -0.002 0.000 0.951 226 Q HN 0.809 nan 8.270 nan 0.000 0.469 227 Q N 1.143 120.879 119.800 -0.107 0.000 2.123 227 Q HA -0.039 4.298 4.340 -0.005 0.000 0.199 227 Q C 1.946 177.870 176.000 -0.127 0.000 0.966 227 Q CA 1.043 56.794 55.803 -0.087 0.000 0.845 227 Q CB -0.858 27.846 28.738 -0.055 0.000 0.907 227 Q HN 0.478 nan 8.270 nan 0.000 0.439 228 L N -0.180 120.905 121.223 -0.230 0.000 2.187 228 L HA -0.140 4.197 4.340 -0.005 0.000 0.213 228 L C 2.750 179.551 176.870 -0.115 0.000 1.100 228 L CA 1.496 56.210 54.840 -0.209 0.000 0.765 228 L CB -0.340 41.525 42.059 -0.324 0.000 0.904 228 L HN 0.412 nan 8.230 nan 0.000 0.437 229 R N 0.621 121.063 120.500 -0.098 0.000 2.341 229 R HA -0.145 4.192 4.340 -0.005 0.000 0.213 229 R C 1.274 177.554 176.300 -0.034 0.000 1.082 229 R CA 1.006 57.073 56.100 -0.056 0.000 1.017 229 R CB 0.132 30.405 30.300 -0.045 0.000 0.860 229 R HN 0.481 nan 8.270 nan 0.000 0.473 230 E N -1.307 118.871 120.200 -0.035 0.000 2.572 230 E HA 0.127 4.475 4.350 -0.005 0.000 0.220 230 E C -0.321 176.271 176.600 -0.013 0.000 0.945 230 E CA -0.259 56.131 56.400 -0.018 0.000 1.070 230 E CB 1.107 30.799 29.700 -0.013 0.000 1.090 230 E HN 0.077 nan 8.360 nan 0.000 0.506 231 S N 1.062 116.748 115.700 -0.023 0.000 2.655 231 S HA 0.227 4.694 4.470 -0.005 0.000 0.265 231 S C 0.321 174.927 174.600 0.009 0.000 1.240 231 S CA -0.698 57.495 58.200 -0.012 0.000 0.986 231 S CB 1.147 64.329 63.200 -0.031 0.000 0.985 231 S HN 0.252 nan 8.310 nan 0.000 0.562 232 S N 0.652 116.363 115.700 0.018 0.000 2.585 232 S HA 0.122 4.589 4.470 -0.005 0.000 0.273 232 S C 0.825 175.475 174.600 0.084 0.000 1.339 232 S CA -0.429 57.798 58.200 0.045 0.000 1.028 232 S CB -0.030 63.186 63.200 0.026 0.000 0.906 232 S HN 0.713 nan 8.310 nan 0.000 0.528 233 Y N 2.086 122.379 120.300 -0.013 0.000 2.193 233 Y HA -0.145 4.402 4.550 -0.005 0.000 0.285 233 Y C 1.796 177.710 175.900 0.025 0.000 1.166 233 Y CA 2.324 60.423 58.100 -0.001 0.000 1.181 233 Y CB -0.890 37.565 38.460 -0.007 0.000 0.976 233 Y HN 0.818 nan 8.280 nan 0.000 0.520 234 E N 0.505 120.596 120.200 -0.181 0.000 2.031 234 E HA -0.175 4.172 4.350 -0.005 0.000 0.193 234 E C 2.186 178.713 176.600 -0.122 0.000 0.994 234 E CA 1.718 57.967 56.400 -0.253 0.000 0.800 234 E CB -0.305 29.313 29.700 -0.138 0.000 0.752 234 E HN 0.511 nan 8.360 nan 0.000 0.447 235 E N 0.489 120.660 120.200 -0.048 0.000 2.012 235 E HA -0.238 4.109 4.350 -0.005 0.000 0.197 235 E C 2.135 178.731 176.600 -0.008 0.000 1.007 235 E CA 1.264 57.656 56.400 -0.014 0.000 0.816 235 E CB -0.631 29.067 29.700 -0.004 0.000 0.762 235 E HN 0.255 nan 8.360 nan 0.000 0.451 236 A N 2.244 125.057 122.820 -0.012 0.000 1.869 236 A HA -0.298 4.019 4.320 -0.005 0.000 0.218 236 A C 2.199 179.776 177.584 -0.011 0.000 1.203 236 A CA 2.265 54.284 52.037 -0.030 0.000 0.638 236 A CB -1.254 17.750 19.000 0.006 0.000 0.831 236 A HN 0.416 nan 8.150 nan 0.000 0.450 237 H N 0.217 119.250 119.070 -0.061 0.000 2.353 237 H HA -0.190 4.362 4.556 -0.005 0.000 0.298 237 H C 2.088 177.382 175.328 -0.057 0.000 1.103 237 H CA 2.430 58.440 56.048 -0.065 0.000 1.293 237 H CB -0.122 29.516 29.762 -0.206 0.000 1.372 237 H HN 0.464 nan 8.280 nan 0.000 0.501 238 K N 0.826 121.293 120.400 0.112 0.000 1.985 238 K HA -0.064 4.253 4.320 -0.005 0.000 0.210 238 K C 2.417 179.061 176.600 0.074 0.000 1.047 238 K CA 1.890 58.233 56.287 0.092 0.000 0.932 238 K CB -0.923 31.605 32.500 0.047 0.000 0.716 238 K HN 0.235 nan 8.250 nan 0.000 0.439 239 A N 0.967 123.836 122.820 0.081 0.000 1.892 239 A HA -0.150 4.167 4.320 -0.005 0.000 0.218 239 A C 2.364 180.075 177.584 0.213 0.000 1.188 239 A CA 1.975 54.126 52.037 0.191 0.000 0.631 239 A CB -0.925 18.171 19.000 0.161 0.000 0.822 239 A HN 0.368 nan 8.150 nan 0.000 0.447 240 L N -0.806 120.438 121.223 0.035 0.000 2.042 240 L HA -0.270 4.067 4.340 -0.005 0.000 0.210 240 L C 2.659 179.524 176.870 -0.008 0.000 1.076 240 L CA 1.359 56.199 54.840 -0.000 0.000 0.749 240 L CB -0.758 41.214 42.059 -0.146 0.000 0.893 240 L HN 0.497 nan 8.230 nan 0.000 0.432 241 C N -0.165 119.099 119.300 -0.060 0.000 2.409 241 C HA -0.160 4.297 4.460 -0.005 0.000 0.284 241 C C 2.707 177.694 174.990 -0.005 0.000 1.354 241 C CA 0.018 59.007 59.018 -0.049 0.000 1.787 241 C CB -0.919 26.811 27.740 -0.017 0.000 1.900 241 C HN 0.425 nan 8.230 nan 0.000 0.520 242 I N 0.163 120.756 120.570 0.040 0.000 2.151 242 I HA -0.102 4.065 4.170 -0.005 0.000 0.243 242 I C 1.256 177.376 176.117 0.004 0.000 1.080 242 I CA 1.156 62.474 61.300 0.030 0.000 1.339 242 I CB -1.392 36.637 38.000 0.048 0.000 1.039 242 I HN 0.170 nan 8.210 nan 0.000 0.409 243 L N 1.942 123.176 121.223 0.019 0.000 2.514 243 L HA 0.068 4.405 4.340 -0.005 0.000 0.280 243 L C -1.973 174.862 176.870 -0.058 0.000 1.223 243 L CA -1.421 53.415 54.840 -0.006 0.000 0.864 243 L CB -1.199 40.866 42.059 0.010 0.000 1.118 243 L HN -0.048 nan 8.230 nan 0.000 0.494 244 P HA 0.250 nan 4.420 nan 0.000 0.271 244 P C 0.689 177.802 177.300 -0.312 0.000 1.226 244 P CA 0.646 63.694 63.100 -0.088 0.000 0.765 244 P CB 0.776 32.523 31.700 0.078 0.000 0.835 245 G N 1.834 110.172 108.800 -0.770 0.000 2.199 245 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.254 245 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.254 245 G C -0.022 174.623 174.900 -0.424 0.000 0.982 245 G CA -0.196 44.203 45.100 -1.168 0.000 0.632 245 G HN 0.508 nan 8.290 nan 0.000 0.529 246 V N 1.581 121.339 119.914 -0.261 0.000 2.328 246 V HA 0.727 4.844 4.120 -0.005 0.000 0.278 246 V C 1.047 177.071 176.094 -0.118 0.000 1.021 246 V CA 0.216 62.426 62.300 -0.150 0.000 0.838 246 V CB 0.883 32.634 31.823 -0.120 0.000 0.999 246 V HN 0.683 nan 8.190 nan 0.000 0.447 247 G N 3.060 111.810 108.800 -0.084 0.000 2.857 247 G HA2 0.388 4.345 3.960 -0.005 0.000 0.217 247 G HA3 0.388 4.345 3.960 -0.005 0.000 0.217 247 G C 0.903 175.789 174.900 -0.024 0.000 1.357 247 G CA 0.372 45.449 45.100 -0.038 0.000 1.033 247 G HN 0.486 nan 8.290 nan 0.000 0.571 248 T N 0.183 114.780 114.554 0.072 0.000 2.737 248 T HA -0.086 4.261 4.350 -0.005 0.000 0.265 248 T C 2.280 177.088 174.700 0.180 0.000 1.038 248 T CA 1.311 63.542 62.100 0.219 0.000 1.144 248 T CB -0.145 68.860 68.868 0.229 0.000 0.866 248 T HN 0.344 nan 8.240 nan 0.000 0.434 249 K N 1.294 121.750 120.400 0.094 0.000 2.002 249 K HA -0.061 4.256 4.320 -0.005 0.000 0.209 249 K C 2.297 178.874 176.600 -0.037 0.000 1.048 249 K CA 1.228 57.543 56.287 0.046 0.000 0.930 249 K CB -0.836 31.693 32.500 0.048 0.000 0.714 249 K HN 0.237 nan 8.250 nan 0.000 0.438 250 V N 1.728 121.617 119.914 -0.042 0.000 2.343 250 V HA -0.246 3.871 4.120 -0.005 0.000 0.247 250 V C 2.621 178.638 176.094 -0.129 0.000 1.051 250 V CA 2.005 64.259 62.300 -0.076 0.000 1.036 250 V CB -0.904 30.907 31.823 -0.021 0.000 0.654 250 V HN 0.459 nan 8.190 nan 0.000 0.451 251 A N -0.533 122.185 122.820 -0.170 0.000 1.978 251 A HA -0.263 4.054 4.320 -0.005 0.000 0.220 251 A C 2.017 179.488 177.584 -0.189 0.000 1.170 251 A CA 2.048 53.905 52.037 -0.299 0.000 0.636 251 A CB -0.525 18.056 19.000 -0.698 0.000 0.810 251 A HN 0.544 nan 8.150 nan 0.000 0.448 252 D N -0.605 119.766 120.400 -0.049 0.000 2.103 252 D HA -0.090 4.547 4.640 -0.005 0.000 0.199 252 D C 2.061 178.279 176.300 -0.136 0.000 0.978 252 D CA 1.265 55.302 54.000 0.060 0.000 0.829 252 D CB -0.514 40.354 40.800 0.113 0.000 0.981 252 D HN 0.419 nan 8.370 nan 0.000 0.464 253 C N 0.716 119.841 119.300 -0.293 0.000 2.413 253 C HA -0.111 4.346 4.460 -0.005 0.000 0.276 253 C C 2.829 177.586 174.990 -0.389 0.000 1.248 253 C CA 0.216 58.900 59.018 -0.557 0.000 1.742 253 C CB -1.002 26.036 27.740 -1.171 0.000 2.017 253 C HN 0.362 nan 8.230 nan 0.000 0.481 254 I N -0.120 120.319 120.570 -0.218 0.000 2.252 254 I HA -0.212 3.955 4.170 -0.005 0.000 0.245 254 I C 2.569 178.639 176.117 -0.078 0.000 1.102 254 I CA 1.325 62.584 61.300 -0.069 0.000 1.385 254 I CB -0.657 37.314 38.000 -0.049 0.000 1.064 254 I HN 0.375 nan 8.210 nan 0.000 0.414 255 C N 0.469 119.725 119.300 -0.074 0.000 2.429 255 C HA -0.153 4.304 4.460 -0.005 0.000 0.277 255 C C 2.786 177.713 174.990 -0.105 0.000 1.262 255 C CA 0.569 59.562 59.018 -0.041 0.000 1.733 255 C CB -0.921 26.868 27.740 0.081 0.000 2.010 255 C HN 0.508 nan 8.230 nan 0.000 0.483 256 L N 0.310 121.438 121.223 -0.158 0.000 2.027 256 L HA -0.022 4.315 4.340 -0.005 0.000 0.206 256 L C 2.151 178.918 176.870 -0.171 0.000 1.074 256 L CA 2.092 56.820 54.840 -0.187 0.000 0.745 256 L CB -0.453 41.464 42.059 -0.238 0.000 0.898 256 L HN 0.283 nan 8.230 nan 0.000 0.433 257 M N -1.906 117.596 119.600 -0.163 0.000 2.441 257 M HA 0.231 4.708 4.480 -0.005 0.000 0.244 257 M C 1.383 177.634 176.300 -0.082 0.000 1.122 257 M CA 0.706 55.919 55.300 -0.144 0.000 1.041 257 M CB 0.309 32.853 32.600 -0.092 0.000 1.438 257 M HN 0.376 nan 8.290 nan 0.000 0.484 258 A N -0.481 122.306 122.820 -0.054 0.000 2.141 258 A HA 0.356 4.673 4.320 -0.005 0.000 0.196 258 A C 1.311 178.871 177.584 -0.041 0.000 1.502 258 A CA -0.147 51.868 52.037 -0.036 0.000 1.075 258 A CB 0.354 19.344 19.000 -0.016 0.000 1.217 258 A HN 0.342 nan 8.150 nan 0.000 0.477 259 L N 0.182 121.375 121.223 -0.050 0.000 2.700 259 L HA 0.199 4.536 4.340 -0.005 0.000 0.234 259 L C -0.467 176.381 176.870 -0.036 0.000 1.156 259 L CA -0.035 54.776 54.840 -0.048 0.000 0.946 259 L CB -0.071 41.954 42.059 -0.056 0.000 1.216 259 L HN 0.218 nan 8.230 nan 0.000 0.493 260 D N 0.757 121.138 120.400 -0.031 0.000 2.870 260 D HA -0.133 4.504 4.640 -0.005 0.000 0.228 260 D C -0.062 176.206 176.300 -0.054 0.000 1.147 260 D CA 0.846 54.834 54.000 -0.020 0.000 0.757 260 D CB -0.614 40.181 40.800 -0.008 0.000 1.091 260 D HN 0.252 nan 8.370 nan 0.000 0.429 261 K N 0.569 120.918 120.400 -0.086 0.000 2.356 261 K HA 0.229 4.546 4.320 -0.005 0.000 0.243 261 K C -1.527 174.941 176.600 -0.220 0.000 1.072 261 K CA -1.563 54.630 56.287 -0.157 0.000 1.014 261 K CB 1.536 33.931 32.500 -0.175 0.000 1.523 261 K HN 0.062 nan 8.250 nan 0.000 0.455 262 P HA -0.142 nan 4.420 nan 0.000 0.237 262 P C 0.660 177.855 177.300 -0.175 0.000 1.178 262 P CA 0.899 63.886 63.100 -0.189 0.000 0.766 262 P CB 0.509 31.777 31.700 -0.720 0.000 0.876 263 Q N -0.601 119.047 119.800 -0.255 0.000 2.319 263 Q HA 0.191 4.528 4.340 -0.005 0.000 0.202 263 Q C 0.567 176.379 176.000 -0.312 0.000 0.896 263 Q CA -0.053 55.640 55.803 -0.182 0.000 0.942 263 Q CB -0.391 28.281 28.738 -0.110 0.000 1.083 263 Q HN 0.015 nan 8.270 nan 0.000 0.510 264 A N 1.451 123.943 122.820 -0.545 0.000 2.444 264 A HA 0.424 4.741 4.320 -0.005 0.000 0.273 264 A C -0.267 177.179 177.584 -0.230 0.000 1.136 264 A CA -0.327 51.333 52.037 -0.628 0.000 0.799 264 A CB 0.374 18.980 19.000 -0.658 0.000 1.081 264 A HN 0.146 nan 8.150 nan 0.000 0.509 265 V N 6.440 126.298 119.914 -0.093 0.000 2.293 265 V HA 0.241 4.358 4.120 -0.005 0.000 0.275 265 V C -2.355 173.733 176.094 -0.011 0.000 1.021 265 V CA -1.555 60.724 62.300 -0.035 0.000 0.815 265 V CB 1.100 32.952 31.823 0.048 0.000 1.025 265 V HN 0.743 nan 8.190 nan 0.000 0.448 266 P HA 0.132 nan 4.420 nan 0.000 0.267 266 P C -0.565 176.741 177.300 0.010 0.000 1.209 266 P CA 0.270 63.327 63.100 -0.070 0.000 0.763 266 P CB 0.673 32.243 31.700 -0.217 0.000 0.816 267 V N 5.166 125.128 119.914 0.080 0.000 2.448 267 V HA 0.531 4.648 4.120 -0.005 0.000 0.295 267 V C 0.213 176.434 176.094 0.211 0.000 1.025 267 V CA -0.305 62.092 62.300 0.162 0.000 0.859 267 V CB 1.373 33.299 31.823 0.172 0.000 0.988 267 V HN 0.718 nan 8.190 nan 0.000 0.431 268 N N 3.325 122.193 118.700 0.281 0.000 3.243 268 N HA 0.262 4.999 4.740 -0.005 0.000 0.280 268 N C 0.458 176.126 175.510 0.265 0.000 1.545 268 N CA -0.641 52.555 53.050 0.243 0.000 0.854 268 N CB 1.388 40.004 38.487 0.216 0.000 1.612 268 N HN 0.039 nan 8.380 nan 0.000 0.577 269 V N 0.561 120.518 119.914 0.071 0.000 2.370 269 V HA -0.278 3.839 4.120 -0.005 0.000 0.252 269 V C 2.294 178.267 176.094 -0.202 0.000 1.068 269 V CA 1.922 64.128 62.300 -0.157 0.000 1.061 269 V CB -1.104 30.569 31.823 -0.250 0.000 0.656 269 V HN 0.622 nan 8.190 nan 0.000 0.455 270 H N -0.929 118.183 119.070 0.071 0.000 2.319 270 H HA -0.137 4.416 4.556 -0.005 0.000 0.299 270 H C 2.366 177.811 175.328 0.195 0.000 1.092 270 H CA 1.911 58.045 56.048 0.143 0.000 1.302 270 H CB -0.114 29.797 29.762 0.248 0.000 1.373 270 H HN 0.295 nan 8.280 nan 0.000 0.497 271 M N -1.236 118.591 119.600 0.379 0.000 2.229 271 M HA -0.161 4.316 4.480 -0.005 0.000 0.264 271 M C 2.128 178.590 176.300 0.270 0.000 1.063 271 M CA 0.684 56.172 55.300 0.313 0.000 1.114 271 M CB -1.172 31.591 32.600 0.273 0.000 1.387 271 M HN 0.293 nan 8.290 nan 0.000 0.420 272 W N 0.302 121.638 121.300 0.060 0.000 2.388 272 W HA -0.144 4.513 4.660 -0.005 0.000 0.294 272 W C 2.538 179.136 176.519 0.132 0.000 1.212 272 W CA 1.264 58.632 57.345 0.040 0.000 1.271 272 W CB -0.750 28.681 29.460 -0.049 0.000 1.126 272 W HN 0.336 nan 8.180 nan 0.000 0.535 273 H N -0.615 118.654 119.070 0.332 0.000 2.357 273 H HA -0.120 4.433 4.556 -0.005 0.000 0.301 273 H C 2.196 177.643 175.328 0.198 0.000 1.082 273 H CA 1.503 57.680 56.048 0.215 0.000 1.342 273 H CB -0.777 29.070 29.762 0.143 0.000 1.389 273 H HN 0.022 nan 8.280 nan 0.000 0.511 274 I N 0.741 121.528 120.570 0.362 0.000 2.142 274 I HA -0.186 3.981 4.170 -0.005 0.000 0.240 274 I C 2.682 179.043 176.117 0.407 0.000 1.078 274 I CA 1.185 62.692 61.300 0.345 0.000 1.343 274 I CB -1.416 36.794 38.000 0.350 0.000 1.046 274 I HN 0.134 nan 8.210 nan 0.000 0.405 275 A N 0.350 123.394 122.820 0.374 0.000 1.865 275 A HA -0.265 4.053 4.320 -0.005 0.000 0.217 275 A C 2.291 180.001 177.584 0.210 0.000 1.191 275 A CA 1.839 54.010 52.037 0.223 0.000 0.623 275 A CB -0.830 17.971 19.000 -0.332 0.000 0.826 275 A HN 0.521 nan 8.150 nan 0.000 0.444 276 Q N -1.336 118.560 119.800 0.159 0.000 2.020 276 Q HA -0.177 4.160 4.340 -0.005 0.000 0.202 276 Q C 2.499 178.545 176.000 0.077 0.000 0.982 276 Q CA 1.546 57.404 55.803 0.092 0.000 0.838 276 Q CB -0.262 28.564 28.738 0.146 0.000 0.899 276 Q HN 0.587 nan 8.270 nan 0.000 0.423 277 R N 0.627 121.192 120.500 0.108 0.000 2.092 277 R HA -0.133 4.204 4.340 -0.005 0.000 0.231 277 R C 0.530 176.809 176.300 -0.035 0.000 1.119 277 R CA 1.432 57.559 56.100 0.046 0.000 0.970 277 R CB 0.150 30.485 30.300 0.059 0.000 0.864 277 R HN 0.316 nan 8.270 nan 0.000 0.440 278 D N -1.497 118.859 120.400 -0.074 0.000 2.407 278 D HA 0.011 4.648 4.640 -0.005 0.000 0.208 278 D C 0.200 176.109 176.300 -0.652 0.000 1.083 278 D CA 0.387 54.109 54.000 -0.463 0.000 0.844 278 D CB 0.466 40.752 40.800 -0.856 0.000 0.967 278 D HN 0.280 nan 8.370 nan 0.000 0.506 279 Y N -0.126 120.146 120.300 -0.047 0.000 2.610 279 Y HA 0.105 4.652 4.550 -0.005 0.000 0.254 279 Y C 0.531 176.433 175.900 0.002 0.000 1.110 279 Y CA -0.349 57.765 58.100 0.023 0.000 1.238 279 Y CB 0.562 39.097 38.460 0.124 0.000 1.322 279 Y HN -0.272 nan 8.280 nan 0.000 0.547 280 S N 0.390 116.136 115.700 0.078 0.000 3.614 280 S HA -0.267 4.200 4.470 -0.005 0.000 0.360 280 S C -0.252 174.304 174.600 -0.073 0.000 1.023 280 S CA 0.535 58.740 58.200 0.008 0.000 1.114 280 S CB -1.537 61.696 63.200 0.055 0.000 0.907 280 S HN 0.590 nan 8.310 nan 0.000 0.470 281 W N 1.935 123.030 121.300 -0.341 0.000 2.261 281 W HA 0.572 5.229 4.660 -0.004 0.000 0.323 281 W C 0.343 176.455 176.519 -0.677 0.000 1.243 281 W CA 0.280 57.297 57.345 -0.547 0.000 1.210 281 W CB 0.486 29.460 29.460 -0.811 0.000 1.149 281 W HN 0.388 nan 8.180 nan 0.000 0.562 282 H N 4.091 122.245 119.070 -1.527 0.000 2.930 282 H HA 0.377 4.930 4.556 -0.005 0.000 0.371 282 H C -2.324 171.871 175.328 -1.889 0.000 1.169 282 H CA -2.047 53.229 56.048 -1.287 0.000 1.157 282 H CB 1.582 30.963 29.762 -0.634 0.000 1.789 282 H HN 0.107 nan 8.280 nan 0.000 0.547 283 P HA 0.049 nan 4.420 nan 0.000 0.271 283 P C 0.462 177.528 177.300 -0.390 0.000 1.216 283 P CA -0.075 62.629 63.100 -0.660 0.000 0.776 283 P CB 1.259 32.880 31.700 -0.131 0.000 0.881 284 T N -2.600 111.799 114.554 -0.258 0.000 3.182 284 T HA -0.017 4.330 4.350 -0.005 0.000 0.244 284 T C 1.297 175.947 174.700 -0.085 0.000 0.981 284 T CA 0.746 62.742 62.100 -0.173 0.000 1.182 284 T CB -1.156 67.614 68.868 -0.164 0.000 1.043 284 T HN 0.349 nan 8.240 nan 0.000 0.424 285 T N 0.227 114.755 114.554 -0.043 0.000 3.380 285 T HA 0.577 4.924 4.350 -0.005 0.000 0.250 285 T C 0.654 175.355 174.700 0.002 0.000 1.082 285 T CA 0.184 62.275 62.100 -0.015 0.000 0.968 285 T CB -0.911 67.958 68.868 0.002 0.000 1.027 285 T HN 0.761 nan 8.240 nan 0.000 0.575 286 S N 0.624 116.324 115.700 0.001 0.000 2.568 286 S HA 0.569 5.036 4.470 -0.005 0.000 0.302 286 S C 0.939 175.549 174.600 0.017 0.000 1.082 286 S CA -1.080 57.137 58.200 0.029 0.000 1.009 286 S CB 1.408 64.653 63.200 0.076 0.000 1.069 286 S HN 0.188 nan 8.310 nan 0.000 0.500 287 Q N 1.360 121.176 119.800 0.026 0.000 1.993 287 Q HA 0.232 4.569 4.340 -0.005 0.000 0.202 287 Q C 1.135 177.149 176.000 0.023 0.000 0.984 287 Q CA 1.499 57.313 55.803 0.018 0.000 0.837 287 Q CB -1.044 27.705 28.738 0.018 0.000 0.902 287 Q HN 0.886 nan 8.270 nan 0.000 0.423 288 A N 0.431 123.278 122.820 0.045 0.000 2.327 288 A HA 0.508 4.825 4.320 -0.005 0.000 0.255 288 A C 1.238 178.868 177.584 0.078 0.000 1.099 288 A CA 0.478 52.547 52.037 0.053 0.000 0.801 288 A CB 0.027 19.061 19.000 0.058 0.000 1.062 288 A HN 0.355 nan 8.150 nan 0.000 0.496 289 K N 0.003 120.449 120.400 0.076 0.000 2.370 289 K HA 0.457 4.774 4.320 -0.005 0.000 0.194 289 K C 0.878 177.588 176.600 0.184 0.000 1.070 289 K CA 1.123 57.477 56.287 0.111 0.000 0.998 289 K CB -0.139 32.403 32.500 0.070 0.000 0.911 289 K HN 1.468 nan 8.250 nan 0.000 0.533 290 G N 0.243 109.080 108.800 0.061 0.000 3.016 290 G HA2 0.562 4.519 3.960 -0.005 0.000 0.270 290 G HA3 0.562 4.519 3.960 -0.005 0.000 0.270 290 G C -2.964 171.676 174.900 -0.434 0.000 1.352 290 G CA -1.754 43.226 45.100 -0.199 0.000 1.060 290 G HN 0.044 nan 8.290 nan 0.000 0.538 291 P HA 0.192 nan 4.420 nan 0.000 0.261 291 P C -0.280 176.909 177.300 -0.185 0.000 1.183 291 P CA 0.415 63.077 63.100 -0.730 0.000 0.761 291 P CB 0.972 32.132 31.700 -0.900 0.000 0.785 292 S N 3.308 119.030 115.700 0.037 0.000 2.596 292 S HA 0.541 5.008 4.470 -0.005 0.000 0.270 292 S C -2.363 172.301 174.600 0.107 0.000 1.155 292 S CA -1.431 56.802 58.200 0.054 0.000 0.827 292 S CB 1.615 64.855 63.200 0.067 0.000 1.130 292 S HN 0.075 nan 8.310 nan 0.000 0.467 293 P HA -0.088 nan 4.420 nan 0.000 0.216 293 P C 1.876 179.236 177.300 0.099 0.000 1.153 293 P CA 2.659 65.809 63.100 0.083 0.000 0.858 293 P CB -0.437 31.297 31.700 0.055 0.000 0.789 294 Q N 0.322 120.179 119.800 0.095 0.000 2.119 294 Q HA -0.145 4.192 4.340 -0.005 0.000 0.201 294 Q C 2.169 178.258 176.000 0.150 0.000 0.972 294 Q CA 2.572 58.433 55.803 0.097 0.000 0.847 294 Q CB -2.263 26.520 28.738 0.075 0.000 0.903 294 Q HN 0.522 nan 8.270 nan 0.000 0.433 295 T N -1.717 112.973 114.554 0.226 0.000 2.857 295 T HA -0.126 4.221 4.350 -0.005 0.000 0.266 295 T C 1.691 176.614 174.700 0.373 0.000 1.048 295 T CA 1.217 63.536 62.100 0.365 0.000 1.139 295 T CB -0.512 68.705 68.868 0.581 0.000 0.874 295 T HN 0.733 nan 8.240 nan 0.000 0.455 296 N N 1.411 120.327 118.700 0.360 0.000 2.069 296 N HA -0.120 4.617 4.740 -0.005 0.000 0.191 296 N C 1.985 177.562 175.510 0.112 0.000 1.031 296 N CA 1.355 54.576 53.050 0.286 0.000 0.852 296 N CB -0.218 38.429 38.487 0.266 0.000 1.018 296 N HN 0.455 nan 8.380 nan 0.000 0.423 297 K N 1.722 122.180 120.400 0.097 0.000 2.063 297 K HA -0.214 4.103 4.320 -0.005 0.000 0.208 297 K C 1.963 178.577 176.600 0.023 0.000 1.048 297 K CA 1.385 57.696 56.287 0.040 0.000 0.928 297 K CB 0.002 32.518 32.500 0.026 0.000 0.713 297 K HN 0.149 nan 8.250 nan 0.000 0.442 298 E N 0.397 120.636 120.200 0.065 0.000 2.058 298 E HA -0.217 4.130 4.350 -0.005 0.000 0.194 298 E C 2.047 178.616 176.600 -0.052 0.000 0.997 298 E CA 1.268 57.723 56.400 0.090 0.000 0.801 298 E CB -0.137 29.700 29.700 0.227 0.000 0.746 298 E HN 0.372 nan 8.360 nan 0.000 0.450 299 L N 0.181 121.215 121.223 -0.314 0.000 2.012 299 L HA -0.155 4.182 4.340 -0.005 0.000 0.210 299 L C 2.422 178.992 176.870 -0.500 0.000 1.073 299 L CA 1.817 56.086 54.840 -0.952 0.000 0.748 299 L CB -0.826 40.568 42.059 -1.109 0.000 0.891 299 L HN 0.363 nan 8.230 nan 0.000 0.431 300 G N -0.652 108.040 108.800 -0.180 0.000 2.440 300 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.218 300 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.218 300 G C 1.264 176.137 174.900 -0.044 0.000 1.154 300 G CA 1.143 46.228 45.100 -0.024 0.000 0.767 300 G HN 0.520 nan 8.290 nan 0.000 0.552 301 N N -0.530 118.135 118.700 -0.059 0.000 2.188 301 N HA -0.061 4.676 4.740 -0.005 0.000 0.184 301 N C 1.869 177.315 175.510 -0.106 0.000 1.018 301 N CA 0.826 53.851 53.050 -0.041 0.000 0.858 301 N CB -0.211 38.275 38.487 -0.002 0.000 0.989 301 N HN 0.338 nan 8.380 nan 0.000 0.426 302 F N 1.279 121.024 119.950 -0.342 0.000 2.069 302 F HA -0.139 4.385 4.527 -0.004 0.000 0.298 302 F C 1.628 177.083 175.800 -0.575 0.000 1.113 302 F CA 1.477 59.189 58.000 -0.479 0.000 1.214 302 F CB -0.606 37.914 39.000 -0.800 0.000 0.978 302 F HN -0.031 nan 8.300 nan 0.000 0.474 303 F N -0.028 119.454 119.950 -0.780 0.000 2.269 303 F HA -0.140 4.384 4.527 -0.005 0.000 0.301 303 F C 2.613 178.012 175.800 -0.668 0.000 1.082 303 F CA 0.946 58.315 58.000 -1.052 0.000 1.360 303 F CB -0.354 38.220 39.000 -0.711 0.000 1.041 303 F HN -0.082 nan 8.300 nan 0.000 0.512 304 R N 0.767 121.156 120.500 -0.185 0.000 2.062 304 R HA -0.147 4.190 4.340 -0.005 0.000 0.231 304 R C 2.439 178.672 176.300 -0.112 0.000 1.136 304 R CA 1.807 57.867 56.100 -0.066 0.000 0.948 304 R CB -0.473 29.817 30.300 -0.017 0.000 0.845 304 R HN 0.226 nan 8.270 nan 0.000 0.430 305 S N 0.315 115.903 115.700 -0.188 0.000 2.442 305 S HA -0.118 4.349 4.470 -0.005 0.000 0.236 305 S C 1.944 176.402 174.600 -0.237 0.000 1.007 305 S CA 0.853 58.958 58.200 -0.158 0.000 0.965 305 S CB -0.378 62.742 63.200 -0.134 0.000 0.773 305 S HN 0.339 nan 8.310 nan 0.000 0.504 306 L N -0.564 120.365 121.223 -0.490 0.000 2.034 306 L HA 0.042 4.379 4.340 -0.005 0.000 0.203 306 L C 2.239 178.949 176.870 -0.267 0.000 1.074 306 L CA 1.503 55.993 54.840 -0.584 0.000 0.748 306 L CB -0.250 41.081 42.059 -1.213 0.000 0.905 306 L HN 0.431 nan 8.230 nan 0.000 0.439 307 W N -0.034 121.177 121.300 -0.148 0.000 2.630 307 W HA 0.315 4.972 4.660 -0.005 0.000 0.271 307 W C 1.219 177.844 176.519 0.177 0.000 1.244 307 W CA 0.935 58.241 57.345 -0.064 0.000 1.353 307 W CB -1.009 28.253 29.460 -0.330 0.000 1.080 307 W HN 0.362 nan 8.180 nan 0.000 0.594 308 G N -0.086 108.902 108.800 0.313 0.000 2.447 308 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.220 308 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.220 308 G C -1.996 173.058 174.900 0.255 0.000 1.261 308 G CA -0.414 44.856 45.100 0.283 0.000 1.000 308 G HN -0.193 nan 8.290 nan 0.000 0.515 309 P HA -0.058 nan 4.420 nan 0.000 0.217 309 P C 0.766 178.165 177.300 0.165 0.000 1.148 309 P CA 1.625 64.829 63.100 0.173 0.000 0.834 309 P CB -0.085 31.733 31.700 0.197 0.000 0.783 310 Y N -1.869 118.508 120.300 0.129 0.000 2.756 310 Y HA 0.457 5.004 4.550 -0.005 0.000 0.300 310 Y C 1.918 177.980 175.900 0.269 0.000 1.113 310 Y CA -0.729 57.467 58.100 0.160 0.000 1.291 310 Y CB -1.006 37.498 38.460 0.072 0.000 1.175 310 Y HN -0.102 nan 8.280 nan 0.000 0.534 311 A N 0.211 123.202 122.820 0.285 0.000 1.927 311 A HA -0.231 4.087 4.320 -0.005 0.000 0.220 311 A C 2.596 180.228 177.584 0.079 0.000 1.185 311 A CA 2.173 54.351 52.037 0.234 0.000 0.639 311 A CB -1.135 18.001 19.000 0.227 0.000 0.820 311 A HN 0.569 nan 8.150 nan 0.000 0.451 312 G N -1.768 107.079 108.800 0.078 0.000 2.440 312 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.218 312 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.218 312 G C 1.293 176.198 174.900 0.009 0.000 1.154 312 G CA 1.069 46.172 45.100 0.005 0.000 0.767 312 G HN 0.627 nan 8.290 nan 0.000 0.552 313 W N 1.050 122.286 121.300 -0.106 0.000 2.381 313 W HA 0.203 4.861 4.660 -0.004 0.000 0.301 313 W C 2.985 179.256 176.519 -0.413 0.000 1.205 313 W CA 1.016 58.343 57.345 -0.030 0.000 1.285 313 W CB -0.701 29.009 29.460 0.417 0.000 1.133 313 W HN 0.277 nan 8.180 nan 0.000 0.521 314 A N -0.222 122.060 122.820 -0.896 0.000 1.933 314 A HA -0.256 4.061 4.320 -0.005 0.000 0.218 314 A C 2.069 178.953 177.584 -1.166 0.000 1.175 314 A CA 1.822 52.713 52.037 -1.911 0.000 0.628 314 A CB -0.943 16.109 19.000 -3.246 0.000 0.814 314 A HN 0.359 nan 8.150 nan 0.000 0.444 315 Q N 0.138 119.465 119.800 -0.788 0.000 2.061 315 Q HA -0.201 4.136 4.340 -0.005 0.000 0.204 315 Q C 2.193 178.029 176.000 -0.274 0.000 0.984 315 Q CA 2.074 57.620 55.803 -0.429 0.000 0.846 315 Q CB -0.492 28.112 28.738 -0.224 0.000 0.902 315 Q HN 0.544 nan 8.270 nan 0.000 0.421 316 A N 0.503 123.173 122.820 -0.250 0.000 1.892 316 A HA -0.171 4.146 4.320 -0.005 0.000 0.218 316 A C 2.394 179.928 177.584 -0.083 0.000 1.188 316 A CA 1.908 53.848 52.037 -0.161 0.000 0.631 316 A CB -0.969 17.911 19.000 -0.199 0.000 0.822 316 A HN 0.294 nan 8.150 nan 0.000 0.447 317 V N 0.168 120.009 119.914 -0.122 0.000 2.255 317 V HA -0.292 3.825 4.120 -0.005 0.000 0.247 317 V C 2.598 178.565 176.094 -0.212 0.000 1.051 317 V CA 2.176 64.419 62.300 -0.095 0.000 1.018 317 V CB -0.734 31.037 31.823 -0.086 0.000 0.641 317 V HN 0.588 nan 8.190 nan 0.000 0.445 318 L N -1.463 119.613 121.223 -0.246 0.000 2.072 318 L HA -0.141 4.196 4.340 -0.005 0.000 0.205 318 L C 2.413 179.199 176.870 -0.140 0.000 1.079 318 L CA 1.767 56.478 54.840 -0.215 0.000 0.752 318 L CB -0.725 41.289 42.059 -0.075 0.000 0.906 318 L HN 0.358 nan 8.230 nan 0.000 0.436 319 F N 0.703 120.534 119.950 -0.199 0.000 2.126 319 F HA -0.298 4.226 4.527 -0.005 0.000 0.299 319 F C 2.862 178.538 175.800 -0.207 0.000 1.096 319 F CA 1.793 59.679 58.000 -0.190 0.000 1.255 319 F CB -0.239 38.645 39.000 -0.194 0.000 0.997 319 F HN -0.007 nan 8.300 nan 0.000 0.479 320 S N 0.035 115.743 115.700 0.012 0.000 2.356 320 S HA -0.182 4.285 4.470 -0.005 0.000 0.223 320 S C 2.231 176.727 174.600 -0.174 0.000 1.032 320 S CA 1.258 59.443 58.200 -0.025 0.000 1.005 320 S CB -0.812 62.418 63.200 0.050 0.000 0.867 320 S HN 0.498 nan 8.310 nan 0.000 0.449 321 A N 0.089 122.661 122.820 -0.414 0.000 2.119 321 A HA 0.001 4.318 4.320 -0.005 0.000 0.217 321 A C 1.744 179.079 177.584 -0.414 0.000 1.153 321 A CA 1.624 53.168 52.037 -0.821 0.000 0.692 321 A CB -0.653 17.487 19.000 -1.434 0.000 0.799 321 A HN 0.627 nan 8.150 nan 0.000 0.458 322 D N -0.748 119.462 120.400 -0.317 0.000 2.323 322 D HA 0.062 4.699 4.640 -0.005 0.000 0.209 322 D C 1.624 177.822 176.300 -0.170 0.000 0.973 322 D CA 0.470 54.352 54.000 -0.197 0.000 0.874 322 D CB -0.033 40.674 40.800 -0.155 0.000 0.930 322 D HN 0.428 nan 8.370 nan 0.000 0.521 323 L N -0.198 120.867 121.223 -0.263 0.000 2.341 323 L HA 0.123 4.460 4.340 -0.005 0.000 0.214 323 L C 1.348 178.214 176.870 -0.008 0.000 1.115 323 L CA 0.317 55.065 54.840 -0.153 0.000 0.820 323 L CB -0.004 41.941 42.059 -0.191 0.000 0.944 323 L HN -0.108 nan 8.230 nan 0.000 0.452 324 R N 0.645 121.156 120.500 0.018 0.000 2.423 324 R HA 0.169 4.506 4.340 -0.005 0.000 0.248 324 R C 0.742 177.101 176.300 0.099 0.000 1.019 324 R CA 0.045 56.216 56.100 0.119 0.000 1.119 324 R CB -1.408 29.074 30.300 0.303 0.000 1.176 324 R HN 0.359 nan 8.270 nan 0.000 0.526 325 Q N 0.000 119.829 119.800 0.049 0.000 2.315 325 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 325 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 325 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481