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 1rpa_1_A DATA FIRST_RESID 1 DATA SEQUENCE KELKFVTLVF RHGDRGPIET FPNDPIKESS WPQGFGQLTK WGMGQHYELG DATA SEQUENCE SYIRRRYGRF LNNSYKHDQV YIRSTDVDRT LMSAMTNLAA LFPPEGNSIW DATA SEQUENCE NPRLLWQPIP VHTVSLSEDR LLYLPFRDcP RFQELKSETL KSEEFLKRLQ DATA SEQUENCE PYKSFIDTLP SLSGFEDQDL FEIWSRLYDP LYCESVHNFT LPTWATEDAM DATA SEQUENCE TKLKELSELS LLSLYGIHKQ KEKSRLQGGV LVNEILKNMK LATQPQKARK DATA SEQUENCE LIMYSAHDTT VSGLQMALDV YNGLLPPYAS CHIMELYQDN GGHFVEMYYR DATA SEQUENCE NETQNEPYPL TLPGcTHScP LEKFAELLDP VIPQDWATEc MG 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.726 176.600 0.209 0.000 0.988 1 K CA 0.000 56.387 56.287 0.166 0.000 0.838 1 K CB 0.000 32.572 32.500 0.120 0.000 1.064 2 E N 3.003 123.346 120.200 0.238 0.000 2.304 2 E HA 0.195 4.543 4.350 -0.002 0.000 0.277 2 E C -1.675 174.927 176.600 0.004 0.000 0.898 2 E CA -0.791 55.686 56.400 0.128 0.000 0.764 2 E CB 1.690 31.451 29.700 0.101 0.000 1.216 2 E HN 0.512 nan 8.360 nan 0.000 0.419 3 L N 4.526 125.610 121.223 -0.231 0.000 2.313 3 L HA 0.278 4.617 4.340 -0.002 0.000 0.282 3 L C 0.822 177.460 176.870 -0.386 0.000 1.092 3 L CA 0.516 54.940 54.840 -0.694 0.000 0.831 3 L CB 0.416 41.859 42.059 -1.026 0.000 1.159 3 L HN 0.475 nan 8.230 nan 0.000 0.442 4 K N 4.376 124.634 120.400 -0.236 0.000 2.214 4 K HA 0.162 4.481 4.320 -0.002 0.000 0.201 4 K C -0.093 176.655 176.600 0.248 0.000 1.049 4 K CA 0.589 56.919 56.287 0.073 0.000 0.978 4 K CB 0.397 32.947 32.500 0.082 0.000 0.842 4 K HN 0.496 nan 8.250 nan 0.000 0.474 5 F N 0.010 119.881 119.950 -0.132 0.000 2.675 5 F HA 0.451 4.977 4.527 -0.002 0.000 0.324 5 F C -1.626 174.089 175.800 -0.142 0.000 1.106 5 F CA -1.112 56.865 58.000 -0.039 0.000 0.970 5 F CB 1.864 40.811 39.000 -0.089 0.000 1.385 5 F HN -0.401 nan 8.300 nan 0.000 0.489 6 V N 2.413 121.739 119.914 -0.981 0.000 2.653 6 V HA 0.341 4.460 4.120 -0.002 0.000 0.298 6 V C -0.808 174.925 176.094 -0.601 0.000 1.097 6 V CA -0.582 61.367 62.300 -0.586 0.000 0.908 6 V CB 1.751 33.208 31.823 -0.610 0.000 1.024 6 V HN 0.870 nan 8.190 nan 0.000 0.435 7 T N 6.229 120.642 114.554 -0.236 0.000 2.929 7 T HA 0.733 5.082 4.350 -0.002 0.000 0.284 7 T C -0.276 174.419 174.700 -0.010 0.000 1.014 7 T CA -0.374 61.657 62.100 -0.115 0.000 1.051 7 T CB 1.143 70.094 68.868 0.138 0.000 1.028 7 T HN 0.446 nan 8.240 nan 0.000 0.485 8 L N 2.753 123.976 121.223 0.001 0.000 2.481 8 L HA 0.402 4.740 4.340 -0.002 0.000 0.255 8 L C 0.012 176.952 176.870 0.116 0.000 1.192 8 L CA -0.898 54.009 54.840 0.111 0.000 0.924 8 L CB 1.154 43.301 42.059 0.146 0.000 1.179 8 L HN 0.401 nan 8.230 nan 0.000 0.491 9 V N 2.705 122.779 119.914 0.268 0.000 2.572 9 V HA 0.456 4.574 4.120 -0.002 0.000 0.291 9 V C -0.418 175.844 176.094 0.282 0.000 1.039 9 V CA 0.270 62.708 62.300 0.230 0.000 1.055 9 V CB 0.687 32.680 31.823 0.283 0.000 0.969 9 V HN 0.443 nan 8.190 nan 0.000 0.482 10 F N 3.833 123.951 119.950 0.280 0.000 2.629 10 F HA 0.766 5.292 4.527 -0.002 0.000 0.316 10 F C -0.592 175.338 175.800 0.218 0.000 1.081 10 F CA -2.210 55.940 58.000 0.250 0.000 0.954 10 F CB 1.434 40.585 39.000 0.251 0.000 1.337 10 F HN 0.716 nan 8.300 nan 0.000 0.474 11 R N 0.779 121.541 120.500 0.435 0.000 2.540 11 R HA 0.407 4.746 4.340 -0.002 0.000 0.287 11 R C -0.470 175.988 176.300 0.262 0.000 0.980 11 R CA -0.640 55.617 56.100 0.261 0.000 0.966 11 R CB 0.665 31.024 30.300 0.098 0.000 1.106 11 R HN 0.965 nan 8.270 nan 0.000 0.480 12 H N 1.034 120.228 119.070 0.208 0.000 2.998 12 H HA 0.178 4.733 4.556 -0.002 0.000 0.353 12 H C 0.551 176.004 175.328 0.207 0.000 1.099 12 H CA 0.208 56.331 56.048 0.126 0.000 1.393 12 H CB 0.265 30.018 29.762 -0.014 0.000 1.343 12 H HN 0.758 nan 8.280 nan 0.000 0.609 13 G N 1.159 110.191 108.800 0.387 0.000 2.485 13 G HA2 0.045 4.004 3.960 -0.002 0.000 0.260 13 G HA3 0.045 4.004 3.960 -0.002 0.000 0.260 13 G C -0.543 174.209 174.900 -0.246 0.000 1.459 13 G CA -0.300 44.858 45.100 0.097 0.000 1.060 13 G HN 0.943 nan 8.290 nan 0.000 0.546 14 D N -0.703 119.331 120.400 -0.610 0.000 2.506 14 D HA 0.337 4.976 4.640 -0.002 0.000 0.234 14 D C 0.740 176.818 176.300 -0.370 0.000 1.143 14 D CA 0.542 53.951 54.000 -0.984 0.000 0.871 14 D CB 0.398 41.067 40.800 -0.219 0.000 1.190 14 D HN 0.548 nan 8.370 nan 0.000 0.459 15 R N 1.201 121.548 120.500 -0.256 0.000 2.817 15 R HA 0.715 5.053 4.340 -0.002 0.000 0.268 15 R C -0.038 176.206 176.300 -0.093 0.000 1.027 15 R CA -1.268 54.784 56.100 -0.079 0.000 0.928 15 R CB 0.782 31.049 30.300 -0.056 0.000 1.228 15 R HN 0.374 nan 8.270 nan 0.000 0.469 16 G N 0.491 109.154 108.800 -0.229 0.000 2.557 16 G HA2 0.518 4.477 3.960 -0.002 0.000 0.292 16 G HA3 0.518 4.477 3.960 -0.002 0.000 0.292 16 G C -2.436 172.146 174.900 -0.530 0.000 1.237 16 G CA -1.639 43.081 45.100 -0.633 0.000 0.978 16 G HN 0.396 nan 8.290 nan 0.000 0.498 17 P HA 0.256 nan 4.420 nan 0.000 0.274 17 P C 0.524 177.434 177.300 -0.649 0.000 1.237 17 P CA -0.371 62.352 63.100 -0.630 0.000 0.793 17 P CB 1.335 32.579 31.700 -0.761 0.000 0.977 18 I N -0.547 119.723 120.570 -0.499 0.000 2.499 18 I HA 0.057 4.226 4.170 -0.002 0.000 0.243 18 I C 1.015 176.809 176.117 -0.538 0.000 1.085 18 I CA 1.014 62.081 61.300 -0.388 0.000 1.422 18 I CB 0.080 37.944 38.000 -0.227 0.000 1.165 18 I HN 0.348 nan 8.210 nan 0.000 0.440 19 E N -0.246 119.669 120.200 -0.475 0.000 2.281 19 E HA 0.417 4.765 4.350 -0.002 0.000 0.262 19 E C -0.852 175.499 176.600 -0.414 0.000 0.933 19 E CA -0.312 55.856 56.400 -0.387 0.000 0.809 19 E CB 2.739 32.290 29.700 -0.248 0.000 1.242 19 E HN -0.049 nan 8.360 nan 0.000 0.418 20 T N -0.075 114.309 114.554 -0.283 0.000 2.669 20 T HA 0.614 4.963 4.350 -0.002 0.000 0.283 20 T C -1.629 173.024 174.700 -0.078 0.000 1.019 20 T CA -0.686 61.288 62.100 -0.210 0.000 1.039 20 T CB 0.517 69.211 68.868 -0.290 0.000 1.374 20 T HN 0.364 nan 8.240 nan 0.000 0.523 21 F N -0.507 119.479 119.950 0.060 0.000 2.507 21 F HA 0.675 5.200 4.527 -0.002 0.000 0.327 21 F C -2.207 173.700 175.800 0.179 0.000 1.068 21 F CA -2.745 55.343 58.000 0.147 0.000 0.965 21 F CB -0.029 39.187 39.000 0.361 0.000 1.192 21 F HN 0.280 nan 8.300 nan 0.000 0.476 22 P HA -0.147 nan 4.420 nan 0.000 0.217 22 P C 0.643 178.069 177.300 0.210 0.000 1.148 22 P CA 1.473 64.703 63.100 0.216 0.000 0.828 22 P CB 0.151 31.988 31.700 0.229 0.000 0.783 23 N N -1.007 117.951 118.700 0.430 0.000 2.383 23 N HA -0.029 4.710 4.740 -0.002 0.000 0.192 23 N C 0.100 175.803 175.510 0.322 0.000 1.141 23 N CA 0.421 53.707 53.050 0.394 0.000 0.851 23 N CB -0.440 38.334 38.487 0.478 0.000 0.976 23 N HN 0.152 nan 8.380 nan 0.000 0.465 24 D N 1.851 122.164 120.400 -0.146 0.000 2.382 24 D HA 0.037 4.676 4.640 -0.002 0.000 0.259 24 D C -1.103 175.125 176.300 -0.120 0.000 1.224 24 D CA -1.312 52.455 54.000 -0.388 0.000 0.894 24 D CB 1.525 41.718 40.800 -1.011 0.000 1.127 24 D HN 0.152 nan 8.370 nan 0.000 0.487 25 P HA 0.016 nan 4.420 nan 0.000 0.227 25 P C 0.754 178.002 177.300 -0.088 0.000 1.161 25 P CA -0.056 63.022 63.100 -0.037 0.000 0.788 25 P CB 0.475 32.171 31.700 -0.007 0.000 0.822 26 I N 1.870 122.354 120.570 -0.145 0.000 2.574 26 I HA -0.022 4.147 4.170 -0.002 0.000 0.291 26 I C 0.928 176.991 176.117 -0.090 0.000 1.131 26 I CA 0.321 61.480 61.300 -0.234 0.000 1.352 26 I CB -0.219 37.551 38.000 -0.383 0.000 1.431 26 I HN -0.238 nan 8.210 nan 0.000 0.543 27 K N 5.297 125.637 120.400 -0.099 0.000 2.138 27 K HA 0.084 4.403 4.320 -0.002 0.000 0.251 27 K C 1.291 177.863 176.600 -0.046 0.000 1.015 27 K CA -0.346 55.912 56.287 -0.049 0.000 0.917 27 K CB 0.599 33.057 32.500 -0.069 0.000 1.021 27 K HN 0.417 nan 8.250 nan 0.000 0.485 28 E N 1.023 121.110 120.200 -0.188 0.000 2.233 28 E HA -0.192 4.157 4.350 -0.002 0.000 0.199 28 E C 1.409 177.882 176.600 -0.211 0.000 1.004 28 E CA 1.680 57.748 56.400 -0.553 0.000 0.819 28 E CB 0.207 29.411 29.700 -0.826 0.000 0.738 28 E HN 0.606 nan 8.360 nan 0.000 0.478 29 S N -1.029 114.595 115.700 -0.128 0.000 2.461 29 S HA 0.013 4.482 4.470 -0.002 0.000 0.228 29 S C 2.001 176.580 174.600 -0.035 0.000 1.005 29 S CA 0.810 58.966 58.200 -0.073 0.000 0.942 29 S CB 0.053 63.213 63.200 -0.068 0.000 0.776 29 S HN 0.032 nan 8.310 nan 0.000 0.514 30 S N 0.534 116.185 115.700 -0.081 0.000 2.507 30 S HA 0.087 4.555 4.470 -0.002 0.000 0.235 30 S C -0.291 174.271 174.600 -0.063 0.000 0.988 30 S CA 0.281 58.409 58.200 -0.120 0.000 0.944 30 S CB -0.279 62.724 63.200 -0.329 0.000 0.762 30 S HN 0.708 nan 8.310 nan 0.000 0.526 31 W N 1.413 122.725 121.300 0.020 0.000 2.314 31 W HA 0.352 5.011 4.660 -0.002 0.000 0.310 31 W C -2.194 174.319 176.519 -0.009 0.000 1.075 31 W CA -2.218 55.158 57.345 0.053 0.000 1.253 31 W CB 0.990 30.493 29.460 0.072 0.000 1.238 31 W HN 0.006 nan 8.180 nan 0.000 0.440 32 P HA -0.133 nan 4.420 nan 0.000 0.214 32 P C 1.380 178.727 177.300 0.080 0.000 1.163 32 P CA 1.383 64.542 63.100 0.099 0.000 0.881 32 P CB 0.431 32.176 31.700 0.075 0.000 0.775 33 Q N -0.411 119.447 119.800 0.096 0.000 2.248 33 Q HA 0.130 4.469 4.340 -0.002 0.000 0.208 33 Q C 0.984 177.012 176.000 0.047 0.000 0.984 33 Q CA 1.677 57.518 55.803 0.064 0.000 0.875 33 Q CB -0.878 27.901 28.738 0.069 0.000 0.910 33 Q HN 0.350 nan 8.270 nan 0.000 0.433 34 G N -1.957 106.885 108.800 0.070 0.000 2.570 34 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.686 34 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.686 34 G C -0.905 174.036 174.900 0.069 0.000 1.257 34 G CA -0.914 44.194 45.100 0.012 0.000 0.846 34 G HN 0.014 nan 8.290 nan 0.000 0.627 35 F N 1.200 121.097 119.950 -0.088 0.000 2.545 35 F HA 0.423 4.949 4.527 -0.002 0.000 0.348 35 F C 2.088 177.808 175.800 -0.132 0.000 1.163 35 F CA 1.154 59.053 58.000 -0.169 0.000 1.331 35 F CB 0.614 39.534 39.000 -0.133 0.000 1.138 35 F HN 1.995 nan 8.300 nan 0.000 0.602 36 G N 1.242 110.064 108.800 0.036 0.000 2.186 36 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.266 36 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.266 36 G C 0.280 175.139 174.900 -0.068 0.000 0.982 36 G CA 0.068 45.141 45.100 -0.046 0.000 0.670 36 G HN 0.505 nan 8.290 nan 0.000 0.533 37 Q N -0.603 119.168 119.800 -0.049 0.000 2.256 37 Q HA 0.541 4.880 4.340 -0.002 0.000 0.257 37 Q C 0.428 176.394 176.000 -0.058 0.000 0.936 37 Q CA -1.038 54.736 55.803 -0.048 0.000 0.903 37 Q CB 1.722 30.457 28.738 -0.006 0.000 1.263 37 Q HN 0.347 nan 8.270 nan 0.000 0.440 38 L N 3.025 124.203 121.223 -0.075 0.000 2.640 38 L HA -0.056 4.282 4.340 -0.002 0.000 0.280 38 L C 0.415 177.297 176.870 0.020 0.000 1.229 38 L CA 0.811 55.621 54.840 -0.050 0.000 0.919 38 L CB 0.164 42.191 42.059 -0.052 0.000 1.168 38 L HN 0.687 nan 8.230 nan 0.000 0.496 39 T N 1.246 115.844 114.554 0.073 0.000 2.849 39 T HA 0.255 4.604 4.350 -0.002 0.000 0.284 39 T C 1.121 175.918 174.700 0.162 0.000 1.004 39 T CA -0.574 61.621 62.100 0.157 0.000 1.021 39 T CB 0.791 69.840 68.868 0.302 0.000 1.013 39 T HN 0.661 nan 8.240 nan 0.000 0.527 40 K N -0.159 120.338 120.400 0.161 0.000 2.211 40 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 40 K C 1.573 178.308 176.600 0.225 0.000 1.047 40 K CA 1.280 57.654 56.287 0.145 0.000 0.935 40 K CB -0.231 32.336 32.500 0.110 0.000 0.728 40 K HN 0.720 nan 8.250 nan 0.000 0.452 41 W N 1.573 122.912 121.300 0.066 0.000 2.595 41 W HA 0.016 4.675 4.660 -0.002 0.000 0.257 41 W C 1.861 178.404 176.519 0.040 0.000 1.267 41 W CA 0.997 58.371 57.345 0.049 0.000 1.300 41 W CB -0.466 29.026 29.460 0.053 0.000 1.120 41 W HN 0.066 nan 8.180 nan 0.000 0.618 42 G N 0.207 109.076 108.800 0.115 0.000 2.408 42 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 42 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 42 G C 1.495 176.437 174.900 0.071 0.000 1.150 42 G CA 1.103 46.203 45.100 -0.001 0.000 0.776 42 G HN 0.223 nan 8.290 nan 0.000 0.542 43 M N 0.717 120.369 119.600 0.088 0.000 2.059 43 M HA 0.028 4.507 4.480 -0.002 0.000 0.259 43 M C 2.910 179.280 176.300 0.118 0.000 1.072 43 M CA 1.613 56.975 55.300 0.103 0.000 1.117 43 M CB -0.647 31.997 32.600 0.073 0.000 1.320 43 M HN 0.261 nan 8.290 nan 0.000 0.408 44 G N -0.441 108.412 108.800 0.088 0.000 2.442 44 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 44 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 44 G C 1.404 176.303 174.900 -0.001 0.000 1.141 44 G CA 0.771 45.917 45.100 0.077 0.000 0.763 44 G HN 0.501 nan 8.290 nan 0.000 0.554 45 Q N -0.762 118.942 119.800 -0.160 0.000 2.096 45 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 45 Q C 2.319 178.142 176.000 -0.294 0.000 0.982 45 Q CA 1.484 57.108 55.803 -0.298 0.000 0.850 45 Q CB -0.143 28.349 28.738 -0.410 0.000 0.901 45 Q HN 0.685 nan 8.270 nan 0.000 0.422 46 H N -1.734 117.280 119.070 -0.093 0.000 2.470 46 H HA -0.089 4.465 4.556 -0.002 0.000 0.289 46 H C 1.297 176.626 175.328 0.002 0.000 1.033 46 H CA 0.974 56.966 56.048 -0.092 0.000 1.331 46 H CB 0.107 29.809 29.762 -0.101 0.000 1.414 46 H HN 0.242 nan 8.280 nan 0.000 0.545 47 Y N 1.457 121.772 120.300 0.026 0.000 2.128 47 Y HA -0.250 4.299 4.550 -0.002 0.000 0.284 47 Y C 2.620 178.515 175.900 -0.008 0.000 1.154 47 Y CA 1.711 59.825 58.100 0.025 0.000 1.149 47 Y CB 0.052 38.529 38.460 0.029 0.000 0.976 47 Y HN 0.176 nan 8.280 nan 0.000 0.505 48 E N 0.194 120.438 120.200 0.073 0.000 2.023 48 E HA -0.213 4.135 4.350 -0.002 0.000 0.196 48 E C 2.340 178.900 176.600 -0.067 0.000 1.003 48 E CA 1.082 57.477 56.400 -0.009 0.000 0.809 48 E CB -0.661 29.015 29.700 -0.041 0.000 0.755 48 E HN 0.404 nan 8.360 nan 0.000 0.449 49 L N 0.643 121.781 121.223 -0.142 0.000 2.129 49 L HA -0.165 4.173 4.340 -0.002 0.000 0.212 49 L C 2.190 179.044 176.870 -0.026 0.000 1.087 49 L CA 2.139 56.904 54.840 -0.125 0.000 0.757 49 L CB -1.363 40.506 42.059 -0.316 0.000 0.896 49 L HN 0.213 nan 8.230 nan 0.000 0.434 50 G N -1.604 107.144 108.800 -0.086 0.000 2.404 50 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.214 50 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.214 50 G C 1.608 176.409 174.900 -0.164 0.000 1.189 50 G CA 0.710 45.736 45.100 -0.122 0.000 0.789 50 G HN 0.473 nan 8.290 nan 0.000 0.533 51 S N -0.117 115.462 115.700 -0.201 0.000 2.382 51 S HA -0.132 4.337 4.470 -0.002 0.000 0.228 51 S C 1.946 176.502 174.600 -0.073 0.000 1.027 51 S CA 1.163 59.269 58.200 -0.158 0.000 0.991 51 S CB -0.426 62.700 63.200 -0.124 0.000 0.823 51 S HN 0.496 nan 8.310 nan 0.000 0.469 52 Y N 2.315 122.533 120.300 -0.136 0.000 2.114 52 Y HA -0.087 4.462 4.550 -0.002 0.000 0.284 52 Y C 1.882 177.689 175.900 -0.155 0.000 1.143 52 Y CA 1.220 59.241 58.100 -0.132 0.000 1.135 52 Y CB -0.532 37.858 38.460 -0.117 0.000 0.980 52 Y HN 0.141 nan 8.280 nan 0.000 0.499 53 I N 0.310 120.805 120.570 -0.125 0.000 2.423 53 I HA -0.291 3.878 4.170 -0.002 0.000 0.254 53 I C 2.617 178.589 176.117 -0.241 0.000 1.151 53 I CA 1.581 62.757 61.300 -0.207 0.000 1.421 53 I CB -0.478 37.563 38.000 0.068 0.000 1.079 53 I HN 0.163 nan 8.210 nan 0.000 0.431 54 R N 0.920 121.288 120.500 -0.220 0.000 2.081 54 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 54 R C 2.541 178.716 176.300 -0.209 0.000 1.131 54 R CA 1.216 57.193 56.100 -0.204 0.000 0.960 54 R CB -0.134 30.051 30.300 -0.192 0.000 0.856 54 R HN 0.179 nan 8.270 nan 0.000 0.436 55 R N 0.421 120.754 120.500 -0.277 0.000 2.066 55 R HA -0.102 4.236 4.340 -0.002 0.000 0.232 55 R C 2.346 178.407 176.300 -0.399 0.000 1.131 55 R CA 1.643 57.573 56.100 -0.284 0.000 0.955 55 R CB -0.310 29.820 30.300 -0.284 0.000 0.851 55 R HN 0.250 nan 8.270 nan 0.000 0.432 56 R N -0.754 119.329 120.500 -0.695 0.000 2.090 56 R HA -0.121 4.218 4.340 -0.002 0.000 0.228 56 R C 0.599 176.392 176.300 -0.845 0.000 1.110 56 R CA 1.304 56.862 56.100 -0.903 0.000 0.973 56 R CB 0.102 29.580 30.300 -1.370 0.000 0.869 56 R HN 0.174 nan 8.270 nan 0.000 0.440 57 Y N -0.861 119.356 120.300 -0.139 0.000 2.681 57 Y HA 0.357 4.906 4.550 -0.002 0.000 0.267 57 Y C 1.563 177.491 175.900 0.047 0.000 1.166 57 Y CA -0.388 57.716 58.100 0.007 0.000 1.209 57 Y CB 0.390 38.906 38.460 0.094 0.000 1.161 57 Y HN 0.129 nan 8.280 nan 0.000 0.534 58 G N 0.517 109.354 108.800 0.062 0.000 2.459 58 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 58 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 58 G C 1.955 176.907 174.900 0.087 0.000 1.183 58 G CA 0.645 45.769 45.100 0.041 0.000 0.776 58 G HN 0.261 nan 8.290 nan 0.000 0.552 59 R N -0.896 119.662 120.500 0.096 0.000 2.081 59 R HA -0.045 4.293 4.340 -0.002 0.000 0.235 59 R C 2.320 178.733 176.300 0.188 0.000 1.131 59 R CA 1.135 57.301 56.100 0.111 0.000 0.960 59 R CB -0.588 29.770 30.300 0.097 0.000 0.856 59 R HN 0.409 nan 8.270 nan 0.000 0.436 60 F N 0.652 120.636 119.950 0.057 0.000 2.333 60 F HA -0.124 4.402 4.527 -0.002 0.000 0.300 60 F C 1.363 177.181 175.800 0.030 0.000 1.083 60 F CA 1.117 59.140 58.000 0.038 0.000 1.395 60 F CB 0.190 39.215 39.000 0.042 0.000 1.056 60 F HN -0.076 nan 8.300 nan 0.000 0.529 61 L N -0.204 121.039 121.223 0.033 0.000 2.858 61 L HA 0.202 4.541 4.340 -0.002 0.000 0.251 61 L C 0.839 177.718 176.870 0.014 0.000 1.149 61 L CA 0.398 55.205 54.840 -0.055 0.000 0.955 61 L CB -1.122 40.984 42.059 0.079 0.000 1.289 61 L HN 0.298 nan 8.230 nan 0.000 0.542 62 N N 1.041 119.759 118.700 0.031 0.000 2.714 62 N HA -0.326 4.413 4.740 -0.002 0.000 0.250 62 N C -0.088 175.452 175.510 0.049 0.000 1.117 62 N CA 0.822 53.889 53.050 0.028 0.000 0.719 62 N CB -1.297 37.186 38.487 -0.006 0.000 1.081 62 N HN 0.495 nan 8.380 nan 0.000 0.557 63 N N -1.312 117.433 118.700 0.075 0.000 2.685 63 N HA -0.230 4.509 4.740 -0.002 0.000 0.251 63 N C -1.306 174.299 175.510 0.158 0.000 1.020 63 N CA 1.407 54.522 53.050 0.109 0.000 0.762 63 N CB -0.725 37.802 38.487 0.067 0.000 0.958 63 N HN 0.453 nan 8.380 nan 0.000 0.539 64 S N -0.466 115.332 115.700 0.162 0.000 2.566 64 S HA 0.447 4.916 4.470 -0.002 0.000 0.298 64 S C -0.958 173.676 174.600 0.056 0.000 1.083 64 S CA -0.816 57.444 58.200 0.101 0.000 0.978 64 S CB 1.550 64.743 63.200 -0.013 0.000 1.073 64 S HN 0.304 nan 8.310 nan 0.000 0.491 65 Y N 2.462 122.621 120.300 -0.234 0.000 2.353 65 Y HA 0.528 5.076 4.550 -0.002 0.000 0.340 65 Y C -0.672 175.020 175.900 -0.345 0.000 0.972 65 Y CA -0.807 56.867 58.100 -0.709 0.000 1.157 65 Y CB 0.298 38.175 38.460 -0.971 0.000 1.157 65 Y HN 0.484 nan 8.280 nan 0.000 0.495 66 K N 5.981 125.799 120.400 -0.970 0.000 2.450 66 K HA 0.133 4.452 4.320 -0.002 0.000 0.257 66 K C 0.565 176.721 176.600 -0.739 0.000 0.953 66 K CA -0.701 55.144 56.287 -0.738 0.000 0.844 66 K CB 0.829 33.105 32.500 -0.374 0.000 1.103 66 K HN 1.011 nan 8.250 nan 0.000 0.429 67 H N 1.245 119.861 119.070 -0.758 0.000 2.505 67 H HA -0.252 4.302 4.556 -0.002 0.000 0.295 67 H C 0.915 176.173 175.328 -0.116 0.000 1.121 67 H CA 2.165 58.051 56.048 -0.269 0.000 1.217 67 H CB 0.113 29.806 29.762 -0.116 0.000 1.357 67 H HN 0.613 nan 8.280 nan 0.000 0.533 68 D N 0.660 120.574 120.400 -0.809 0.000 2.149 68 D HA -0.144 4.495 4.640 -0.002 0.000 0.206 68 D C 2.065 178.215 176.300 -0.250 0.000 0.967 68 D CA 0.909 54.587 54.000 -0.536 0.000 0.848 68 D CB -0.602 39.901 40.800 -0.495 0.000 0.998 68 D HN 0.567 nan 8.370 nan 0.000 0.474 69 Q N 0.266 119.918 119.800 -0.247 0.000 2.084 69 Q HA 0.012 4.351 4.340 -0.002 0.000 0.202 69 Q C 0.362 176.326 176.000 -0.059 0.000 0.978 69 Q CA 0.695 56.406 55.803 -0.153 0.000 0.844 69 Q CB 0.325 28.945 28.738 -0.197 0.000 0.898 69 Q HN 0.122 nan 8.270 nan 0.000 0.426 70 V N 0.763 120.682 119.914 0.008 0.000 2.394 70 V HA 0.185 4.304 4.120 -0.002 0.000 0.282 70 V C -0.997 175.191 176.094 0.158 0.000 1.031 70 V CA -0.628 61.734 62.300 0.103 0.000 0.881 70 V CB 0.729 32.661 31.823 0.181 0.000 0.982 70 V HN 0.112 nan 8.190 nan 0.000 0.451 71 Y N 5.392 125.699 120.300 0.010 0.000 2.377 71 Y HA 0.724 5.272 4.550 -0.002 0.000 0.339 71 Y C -0.550 175.355 175.900 0.009 0.000 1.011 71 Y CA -0.902 57.220 58.100 0.036 0.000 1.093 71 Y CB 1.671 40.127 38.460 -0.006 0.000 1.201 71 Y HN 0.547 nan 8.280 nan 0.000 0.455 72 I N 6.818 127.238 120.570 -0.251 0.000 2.448 72 I HA 0.403 4.572 4.170 -0.002 0.000 0.281 72 I C -0.536 175.536 176.117 -0.074 0.000 1.027 72 I CA -0.401 60.837 61.300 -0.102 0.000 1.111 72 I CB 1.076 39.034 38.000 -0.069 0.000 1.236 72 I HN 0.485 nan 8.210 nan 0.000 0.452 73 R N 3.780 124.372 120.500 0.152 0.000 2.604 73 R HA 0.802 5.140 4.340 -0.002 0.000 0.287 73 R C -0.654 175.803 176.300 0.261 0.000 0.970 73 R CA -0.142 56.142 56.100 0.306 0.000 0.946 73 R CB 2.037 32.699 30.300 0.603 0.000 1.127 73 R HN 0.628 nan 8.270 nan 0.000 0.473 74 S N 0.152 115.977 115.700 0.207 0.000 2.794 74 S HA 0.521 4.990 4.470 -0.002 0.000 0.299 74 S C -1.147 173.552 174.600 0.165 0.000 1.179 74 S CA -0.553 57.757 58.200 0.184 0.000 0.838 74 S CB 1.461 64.743 63.200 0.138 0.000 1.206 74 S HN 0.633 nan 8.310 nan 0.000 0.523 75 T N 0.484 115.142 114.554 0.175 0.000 2.867 75 T HA 0.417 4.765 4.350 -0.002 0.000 0.282 75 T C -0.457 174.282 174.700 0.065 0.000 1.000 75 T CA -0.542 61.637 62.100 0.131 0.000 1.042 75 T CB 1.080 70.107 68.868 0.265 0.000 0.973 75 T HN 0.494 nan 8.240 nan 0.000 0.465 76 D N 1.912 122.300 120.400 -0.020 0.000 2.745 76 D HA 0.260 4.899 4.640 -0.002 0.000 0.229 76 D C -0.841 175.434 176.300 -0.042 0.000 1.088 76 D CA 0.104 54.086 54.000 -0.029 0.000 1.054 76 D CB -0.685 40.086 40.800 -0.050 0.000 1.132 76 D HN 0.361 nan 8.370 nan 0.000 0.464 77 V N 2.052 121.966 119.914 0.001 0.000 2.638 77 V HA 0.104 4.223 4.120 -0.002 0.000 0.306 77 V C 0.663 176.749 176.094 -0.013 0.000 1.052 77 V CA -0.833 61.469 62.300 0.003 0.000 0.885 77 V CB 2.103 33.973 31.823 0.079 0.000 0.999 77 V HN 0.111 nan 8.190 nan 0.000 0.424 78 D N 2.612 122.996 120.400 -0.026 0.000 2.106 78 D HA -0.211 4.428 4.640 -0.002 0.000 0.191 78 D C 2.094 178.358 176.300 -0.060 0.000 0.997 78 D CA 2.067 56.047 54.000 -0.034 0.000 0.834 78 D CB -0.060 40.722 40.800 -0.030 0.000 0.956 78 D HN 0.738 nan 8.370 nan 0.000 0.448 79 R N 0.352 120.786 120.500 -0.109 0.000 2.159 79 R HA -0.118 4.221 4.340 -0.002 0.000 0.237 79 R C 1.769 177.971 176.300 -0.164 0.000 1.131 79 R CA 1.851 57.840 56.100 -0.185 0.000 0.982 79 R CB -1.076 28.993 30.300 -0.386 0.000 0.868 79 R HN 0.322 nan 8.270 nan 0.000 0.453 80 T N -1.067 113.423 114.554 -0.107 0.000 2.976 80 T HA 0.087 4.436 4.350 -0.002 0.000 0.257 80 T C 1.886 176.594 174.700 0.014 0.000 1.051 80 T CA -0.006 62.078 62.100 -0.028 0.000 1.141 80 T CB -0.045 68.821 68.868 -0.003 0.000 0.881 80 T HN -0.018 nan 8.240 nan 0.000 0.461 81 L N 1.079 122.307 121.223 0.009 0.000 2.046 81 L HA 0.189 4.528 4.340 -0.002 0.000 0.208 81 L C 2.600 179.470 176.870 -0.000 0.000 1.077 81 L CA 1.687 56.537 54.840 0.016 0.000 0.747 81 L CB -1.135 40.929 42.059 0.008 0.000 0.896 81 L HN 0.371 nan 8.230 nan 0.000 0.432 82 M N -2.145 117.441 119.600 -0.024 0.000 2.288 82 M HA -0.090 4.389 4.480 -0.002 0.000 0.266 82 M C 2.268 178.530 176.300 -0.064 0.000 1.072 82 M CA 0.846 56.131 55.300 -0.025 0.000 1.132 82 M CB -0.291 32.292 32.600 -0.028 0.000 1.386 82 M HN 0.063 nan 8.290 nan 0.000 0.432 83 S N 0.966 116.583 115.700 -0.140 0.000 2.382 83 S HA -0.093 4.376 4.470 -0.002 0.000 0.228 83 S C 2.081 176.427 174.600 -0.423 0.000 1.027 83 S CA 1.391 59.356 58.200 -0.391 0.000 0.991 83 S CB -0.265 62.641 63.200 -0.490 0.000 0.823 83 S HN 0.551 nan 8.310 nan 0.000 0.469 84 A N 1.390 124.140 122.820 -0.117 0.000 1.854 84 A HA 0.029 4.348 4.320 -0.002 0.000 0.214 84 A C 2.120 179.746 177.584 0.069 0.000 1.192 84 A CA 1.212 53.293 52.037 0.072 0.000 0.611 84 A CB -0.645 18.451 19.000 0.161 0.000 0.832 84 A HN 0.430 nan 8.150 nan 0.000 0.442 85 M N -0.272 119.362 119.600 0.057 0.000 2.089 85 M HA -0.200 4.279 4.480 -0.002 0.000 0.257 85 M C 2.206 178.593 176.300 0.145 0.000 1.071 85 M CA 2.320 57.681 55.300 0.101 0.000 1.096 85 M CB -0.791 31.871 32.600 0.103 0.000 1.330 85 M HN 0.504 nan 8.290 nan 0.000 0.403 86 T N -0.147 114.479 114.554 0.121 0.000 2.821 86 T HA -0.130 4.218 4.350 -0.002 0.000 0.267 86 T C 1.624 176.438 174.700 0.190 0.000 1.046 86 T CA 1.368 63.586 62.100 0.196 0.000 1.139 86 T CB -0.560 68.421 68.868 0.188 0.000 0.871 86 T HN 0.437 nan 8.240 nan 0.000 0.454 87 N N 1.294 120.065 118.700 0.120 0.000 2.104 87 N HA -0.080 4.659 4.740 -0.002 0.000 0.190 87 N C 1.815 177.361 175.510 0.060 0.000 1.024 87 N CA 1.146 54.252 53.050 0.093 0.000 0.853 87 N CB -0.260 38.298 38.487 0.118 0.000 1.008 87 N HN 0.378 nan 8.380 nan 0.000 0.424 88 L N 0.641 121.931 121.223 0.112 0.000 2.156 88 L HA 0.003 4.342 4.340 -0.002 0.000 0.208 88 L C 2.427 179.375 176.870 0.130 0.000 1.095 88 L CA 0.853 55.769 54.840 0.127 0.000 0.770 88 L CB -0.363 41.776 42.059 0.134 0.000 0.914 88 L HN 0.108 nan 8.230 nan 0.000 0.439 89 A N -0.374 122.564 122.820 0.197 0.000 2.225 89 A HA 0.034 4.353 4.320 -0.002 0.000 0.215 89 A C 2.141 179.817 177.584 0.153 0.000 1.164 89 A CA 1.605 53.822 52.037 0.300 0.000 0.710 89 A CB -0.404 18.887 19.000 0.485 0.000 0.780 89 A HN 0.427 nan 8.150 nan 0.000 0.473 90 A N -1.639 121.103 122.820 -0.130 0.000 2.141 90 A HA 0.413 4.732 4.320 -0.002 0.000 0.201 90 A C 1.778 179.202 177.584 -0.266 0.000 1.344 90 A CA 0.321 52.095 52.037 -0.439 0.000 0.971 90 A CB -0.192 18.136 19.000 -1.119 0.000 1.035 90 A HN 0.324 nan 8.150 nan 0.000 0.480 91 L N -1.260 119.820 121.223 -0.239 0.000 2.017 91 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 91 L C -0.020 176.597 176.870 -0.422 0.000 1.073 91 L CA 1.256 55.849 54.840 -0.413 0.000 0.745 91 L CB -0.043 41.635 42.059 -0.634 0.000 0.894 91 L HN 0.375 nan 8.230 nan 0.000 0.432 92 F N -0.343 119.605 119.950 -0.003 0.000 2.531 92 F HA 0.369 4.895 4.527 -0.002 0.000 0.333 92 F C -2.142 173.669 175.800 0.019 0.000 1.292 92 F CA -2.854 55.157 58.000 0.018 0.000 1.184 92 F CB -0.084 38.930 39.000 0.023 0.000 1.426 92 F HN -0.120 nan 8.300 nan 0.000 0.559 93 P HA 0.171 nan 4.420 nan 0.000 0.272 93 P C -2.583 174.795 177.300 0.131 0.000 1.240 93 P CA -1.215 61.967 63.100 0.136 0.000 0.791 93 P CB 0.142 31.905 31.700 0.106 0.000 0.978 94 P HA 0.263 nan 4.420 nan 0.000 0.292 94 P C -0.954 176.388 177.300 0.070 0.000 1.287 94 P CA -0.166 62.990 63.100 0.092 0.000 0.800 94 P CB 1.342 33.095 31.700 0.088 0.000 0.945 95 E N 1.661 121.900 120.200 0.064 0.000 2.234 95 E HA 0.396 4.745 4.350 -0.002 0.000 0.266 95 E C 0.890 177.514 176.600 0.039 0.000 0.877 95 E CA -0.820 55.609 56.400 0.048 0.000 0.758 95 E CB 1.846 31.575 29.700 0.047 0.000 1.170 95 E HN 0.633 nan 8.360 nan 0.000 0.415 96 G N 4.527 113.344 108.800 0.029 0.000 2.987 96 G HA2 -0.521 3.438 3.960 -0.002 0.000 0.363 96 G HA3 -0.521 3.438 3.960 -0.002 0.000 0.363 96 G C 1.080 175.997 174.900 0.028 0.000 1.224 96 G CA 1.122 46.236 45.100 0.023 0.000 1.042 96 G HN 0.701 nan 8.290 nan 0.000 0.644 97 N N 0.903 119.620 118.700 0.028 0.000 2.272 97 N HA -0.077 4.662 4.740 -0.002 0.000 0.185 97 N C 1.848 177.385 175.510 0.044 0.000 1.014 97 N CA 1.643 54.711 53.050 0.030 0.000 0.870 97 N CB -0.133 38.366 38.487 0.021 0.000 0.975 97 N HN 0.479 nan 8.380 nan 0.000 0.433 98 S N 0.102 115.835 115.700 0.055 0.000 2.540 98 S HA 0.256 4.724 4.470 -0.002 0.000 0.218 98 S C 0.639 175.315 174.600 0.127 0.000 0.977 98 S CA -0.359 57.892 58.200 0.086 0.000 0.918 98 S CB 0.382 63.629 63.200 0.079 0.000 0.806 98 S HN 0.203 nan 8.310 nan 0.000 0.496 99 I N 4.071 124.687 120.570 0.076 0.000 2.494 99 I HA 0.010 4.179 4.170 -0.002 0.000 0.289 99 I C 1.394 177.549 176.117 0.063 0.000 1.106 99 I CA -0.312 61.003 61.300 0.026 0.000 1.369 99 I CB 0.280 38.269 38.000 -0.018 0.000 1.410 99 I HN 0.495 nan 8.210 nan 0.000 0.523 100 W N 5.251 126.565 121.300 0.022 0.000 2.737 100 W HA 0.165 4.824 4.660 -0.002 0.000 0.262 100 W C 0.127 176.671 176.519 0.042 0.000 1.282 100 W CA 0.100 57.459 57.345 0.023 0.000 1.386 100 W CB -0.406 29.063 29.460 0.016 0.000 1.099 100 W HN 0.412 nan 8.180 nan 0.000 0.621 101 N N 2.503 120.770 118.700 -0.722 0.000 2.461 101 N HA 0.202 4.941 4.740 -0.002 0.000 0.284 101 N C -1.844 173.434 175.510 -0.386 0.000 1.049 101 N CA -2.142 50.533 53.050 -0.626 0.000 0.889 101 N CB 2.382 40.203 38.487 -1.109 0.000 1.365 101 N HN -0.279 nan 8.380 nan 0.000 0.499 102 P HA 0.028 nan 4.420 nan 0.000 0.231 102 P C 0.252 177.484 177.300 -0.112 0.000 1.168 102 P CA 0.523 63.550 63.100 -0.121 0.000 0.779 102 P CB 0.565 32.224 31.700 -0.069 0.000 0.844 103 R N -0.061 120.360 120.500 -0.131 0.000 2.391 103 R HA 0.335 4.674 4.340 -0.002 0.000 0.249 103 R C 0.268 176.493 176.300 -0.124 0.000 0.957 103 R CA -0.379 55.661 56.100 -0.100 0.000 1.093 103 R CB -0.724 29.528 30.300 -0.079 0.000 1.156 103 R HN 0.244 nan 8.270 nan 0.000 0.526 104 L N 0.219 121.338 121.223 -0.173 0.000 2.516 104 L HA 0.359 4.697 4.340 -0.002 0.000 0.267 104 L C -1.142 175.701 176.870 -0.045 0.000 0.957 104 L CA -0.352 54.425 54.840 -0.105 0.000 0.860 104 L CB 1.857 43.832 42.059 -0.140 0.000 1.265 104 L HN -0.010 nan 8.230 nan 0.000 0.403 105 L N 4.882 126.148 121.223 0.072 0.000 2.494 105 L HA 0.449 4.788 4.340 -0.002 0.000 0.251 105 L C -1.481 175.546 176.870 0.261 0.000 1.119 105 L CA -0.189 54.718 54.840 0.112 0.000 1.026 105 L CB 0.260 42.370 42.059 0.085 0.000 1.370 105 L HN 0.714 nan 8.230 nan 0.000 0.426 106 W N 3.408 124.743 121.300 0.059 0.000 3.707 106 W HA 0.421 5.080 4.660 -0.002 0.000 0.294 106 W C -1.706 174.985 176.519 0.288 0.000 1.248 106 W CA -0.534 56.901 57.345 0.150 0.000 1.217 106 W CB 1.228 30.772 29.460 0.139 0.000 1.306 106 W HN 0.328 nan 8.180 nan 0.000 0.532 107 Q N 4.155 123.596 119.800 -0.599 0.000 2.372 107 Q HA 0.682 5.021 4.340 -0.002 0.000 0.273 107 Q C -2.772 172.606 176.000 -1.036 0.000 1.078 107 Q CA -2.365 53.102 55.803 -0.559 0.000 0.806 107 Q CB 2.740 31.407 28.738 -0.117 0.000 1.332 107 Q HN 0.167 nan 8.270 nan 0.000 0.435 108 P HA 0.137 nan 4.420 nan 0.000 0.267 108 P C -0.984 176.049 177.300 -0.446 0.000 1.209 108 P CA 0.333 63.070 63.100 -0.606 0.000 0.763 108 P CB 0.433 31.895 31.700 -0.395 0.000 0.816 109 I N 5.410 125.732 120.570 -0.414 0.000 2.499 109 I HA 0.337 4.506 4.170 -0.002 0.000 0.288 109 I C -2.211 173.687 176.117 -0.365 0.000 1.048 109 I CA -2.315 58.649 61.300 -0.560 0.000 1.062 109 I CB 2.555 40.104 38.000 -0.751 0.000 1.238 109 I HN 0.183 nan 8.210 nan 0.000 0.426 110 P HA 0.292 nan 4.420 nan 0.000 0.292 110 P C -0.806 176.231 177.300 -0.437 0.000 1.287 110 P CA -0.352 62.535 63.100 -0.355 0.000 0.800 110 P CB 2.093 33.573 31.700 -0.367 0.000 0.945 111 V N 5.114 124.842 119.914 -0.311 0.000 2.364 111 V HA 0.165 4.284 4.120 -0.002 0.000 0.272 111 V C 0.659 176.612 176.094 -0.235 0.000 1.036 111 V CA -0.529 61.639 62.300 -0.220 0.000 0.880 111 V CB 0.124 31.904 31.823 -0.073 0.000 0.991 111 V HN 0.595 nan 8.190 nan 0.000 0.460 112 H N 3.418 122.425 119.070 -0.105 0.000 2.525 112 H HA 0.600 5.155 4.556 -0.002 0.000 0.339 112 H C 0.309 175.650 175.328 0.022 0.000 1.109 112 H CA -0.049 55.968 56.048 -0.052 0.000 1.352 112 H CB 1.968 31.679 29.762 -0.084 0.000 1.461 112 H HN 0.780 nan 8.280 nan 0.000 0.533 113 T N -0.625 114.025 114.554 0.159 0.000 2.591 113 T HA 0.671 5.020 4.350 -0.002 0.000 0.274 113 T C -0.317 174.441 174.700 0.096 0.000 0.945 113 T CA -0.797 61.372 62.100 0.116 0.000 1.087 113 T CB 1.195 70.103 68.868 0.067 0.000 1.416 113 T HN 0.308 nan 8.240 nan 0.000 0.514 114 V N 0.091 120.040 119.914 0.058 0.000 3.120 114 V HA 0.532 4.650 4.120 -0.002 0.000 0.303 114 V C -0.062 176.037 176.094 0.008 0.000 1.238 114 V CA -1.148 61.174 62.300 0.037 0.000 1.008 114 V CB 2.187 34.031 31.823 0.036 0.000 1.064 114 V HN 1.058 nan 8.190 nan 0.000 0.434 115 S N 1.855 117.555 115.700 0.001 0.000 2.558 115 S HA 0.123 4.592 4.470 -0.002 0.000 0.293 115 S C 1.390 175.970 174.600 -0.033 0.000 1.292 115 S CA -0.117 58.075 58.200 -0.014 0.000 1.063 115 S CB 0.139 63.337 63.200 -0.003 0.000 0.831 115 S HN 0.620 nan 8.310 nan 0.000 0.499 116 L N 3.127 124.302 121.223 -0.081 0.000 2.197 116 L HA -0.199 4.140 4.340 -0.002 0.000 0.215 116 L C 2.301 179.166 176.870 -0.008 0.000 1.095 116 L CA 1.451 56.196 54.840 -0.158 0.000 0.764 116 L CB -0.512 41.393 42.059 -0.256 0.000 0.897 116 L HN 0.755 nan 8.230 nan 0.000 0.436 117 S N -1.864 113.849 115.700 0.022 0.000 2.593 117 S HA 0.036 4.505 4.470 -0.002 0.000 0.217 117 S C 1.092 175.720 174.600 0.047 0.000 0.966 117 S CA 0.035 58.271 58.200 0.061 0.000 0.914 117 S CB 0.060 63.286 63.200 0.043 0.000 0.776 117 S HN 0.425 nan 8.310 nan 0.000 0.523 118 E N 0.833 121.048 120.200 0.026 0.000 2.630 118 E HA 0.200 4.548 4.350 -0.002 0.000 0.218 118 E C -0.641 175.953 176.600 -0.010 0.000 0.977 118 E CA -0.187 56.212 56.400 -0.001 0.000 1.038 118 E CB 0.047 29.742 29.700 -0.008 0.000 1.051 118 E HN 0.437 nan 8.360 nan 0.000 0.487 119 D N 1.754 122.181 120.400 0.045 0.000 2.343 119 D HA 0.105 4.744 4.640 -0.002 0.000 0.255 119 D C 0.372 176.734 176.300 0.103 0.000 1.187 119 D CA 0.107 54.157 54.000 0.083 0.000 0.875 119 D CB 0.609 41.497 40.800 0.146 0.000 1.136 119 D HN -0.056 nan 8.370 nan 0.000 0.469 120 R N 3.421 123.915 120.500 -0.011 0.000 2.592 120 R HA 0.118 4.457 4.340 -0.002 0.000 0.439 120 R C 0.248 176.578 176.300 0.050 0.000 0.995 120 R CA -0.327 55.656 56.100 -0.195 0.000 1.141 120 R CB 0.552 30.385 30.300 -0.778 0.000 1.495 120 R HN 0.340 nan 8.270 nan 0.000 0.579 121 L N -0.455 120.819 121.223 0.085 0.000 3.569 121 L HA 0.314 4.653 4.340 -0.002 0.000 0.178 121 L C 1.418 178.281 176.870 -0.011 0.000 1.286 121 L CA 0.523 55.355 54.840 -0.013 0.000 0.952 121 L CB -0.192 41.804 42.059 -0.103 0.000 1.540 121 L HN -0.021 nan 8.230 nan 0.000 0.661 122 L N -0.363 120.846 121.223 -0.024 0.000 2.376 122 L HA -0.077 4.262 4.340 -0.002 0.000 0.219 122 L C 0.571 177.509 176.870 0.113 0.000 1.133 122 L CA 0.543 55.390 54.840 0.012 0.000 0.816 122 L CB -0.288 41.808 42.059 0.061 0.000 0.933 122 L HN 0.351 nan 8.230 nan 0.000 0.449 123 Y N 2.004 122.293 120.300 -0.018 0.000 2.903 123 Y HA 0.282 4.830 4.550 -0.002 0.000 0.387 123 Y C 0.488 176.302 175.900 -0.145 0.000 1.189 123 Y CA -1.280 56.767 58.100 -0.089 0.000 1.856 123 Y CB -0.930 37.503 38.460 -0.045 0.000 1.917 123 Y HN -0.057 nan 8.280 nan 0.000 0.448 124 L N 3.997 125.023 121.223 -0.329 0.000 2.467 124 L HA 0.191 4.530 4.340 -0.002 0.000 0.270 124 L C -1.928 174.705 176.870 -0.396 0.000 1.205 124 L CA -1.823 52.717 54.840 -0.501 0.000 0.828 124 L CB 0.131 41.954 42.059 -0.393 0.000 1.101 124 L HN 0.262 nan 8.230 nan 0.000 0.479 125 P HA 0.154 nan 4.420 nan 0.000 0.281 125 P C -0.748 176.329 177.300 -0.372 0.000 1.249 125 P CA -0.531 62.315 63.100 -0.424 0.000 0.810 125 P CB 0.443 31.900 31.700 -0.404 0.000 1.008 126 F N 2.108 121.887 119.950 -0.285 0.000 2.613 126 F HA 0.190 4.715 4.527 -0.002 0.000 0.341 126 F C 2.013 177.721 175.800 -0.153 0.000 1.288 126 F CA -0.055 57.878 58.000 -0.112 0.000 1.103 126 F CB -0.830 38.270 39.000 0.168 0.000 1.423 126 F HN 0.342 nan 8.300 nan 0.000 0.651 127 R N 1.832 122.385 120.500 0.089 0.000 2.179 127 R HA -0.237 4.102 4.340 -0.002 0.000 0.238 127 R C 1.724 178.053 176.300 0.047 0.000 1.119 127 R CA 2.256 58.380 56.100 0.039 0.000 0.915 127 R CB -0.466 29.867 30.300 0.056 0.000 0.870 127 R HN 0.619 nan 8.270 nan 0.000 0.432 128 D N -0.256 120.191 120.400 0.078 0.000 2.387 128 D HA -0.106 4.533 4.640 -0.002 0.000 0.257 128 D C -0.475 175.773 176.300 -0.086 0.000 1.198 128 D CA 0.291 54.309 54.000 0.029 0.000 0.945 128 D CB -0.741 40.108 40.800 0.082 0.000 0.907 128 D HN 0.131 nan 8.370 nan 0.000 0.518 129 c N 0.634 119.162 118.600 -0.120 0.000 2.356 129 c HA 0.430 4.999 4.570 -0.002 0.000 0.324 129 c C -1.752 172.265 174.090 -0.123 0.000 1.167 129 c CA -1.791 54.371 56.329 -0.279 0.000 1.420 129 c CB 1.355 43.544 42.510 -0.536 0.000 2.036 129 c HN -0.030 nan 8.230 nan 0.000 0.435 130 P HA -0.074 nan 4.420 nan 0.000 0.215 130 P C 1.736 179.007 177.300 -0.048 0.000 1.157 130 P CA 1.030 64.091 63.100 -0.065 0.000 0.859 130 P CB 0.044 31.699 31.700 -0.075 0.000 0.786 131 R N -0.306 120.151 120.500 -0.073 0.000 2.096 131 R HA -0.182 4.157 4.340 -0.002 0.000 0.240 131 R C 2.067 178.355 176.300 -0.019 0.000 1.139 131 R CA 1.723 57.787 56.100 -0.059 0.000 0.952 131 R CB -1.912 28.343 30.300 -0.075 0.000 0.854 131 R HN 0.111 nan 8.270 nan 0.000 0.436 132 F N 1.110 120.979 119.950 -0.135 0.000 2.069 132 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 132 F C 1.976 177.706 175.800 -0.116 0.000 1.113 132 F CA 1.828 59.762 58.000 -0.111 0.000 1.214 132 F CB -0.258 38.693 39.000 -0.083 0.000 0.978 132 F HN 0.099 nan 8.300 nan 0.000 0.474 133 Q N 0.677 120.533 119.800 0.093 0.000 2.364 133 Q HA -0.182 4.157 4.340 -0.002 0.000 0.207 133 Q C 1.986 177.904 176.000 -0.137 0.000 0.970 133 Q CA 1.600 57.386 55.803 -0.028 0.000 0.888 133 Q CB -0.479 28.285 28.738 0.043 0.000 0.951 133 Q HN 0.742 nan 8.270 nan 0.000 0.469 134 E N 0.306 120.432 120.200 -0.122 0.000 2.122 134 E HA -0.059 4.290 4.350 -0.002 0.000 0.190 134 E C 2.077 178.563 176.600 -0.190 0.000 0.977 134 E CA 0.265 56.590 56.400 -0.126 0.000 0.820 134 E CB -0.354 29.294 29.700 -0.086 0.000 0.770 134 E HN 0.245 nan 8.360 nan 0.000 0.462 135 L N 1.387 122.452 121.223 -0.263 0.000 2.079 135 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 135 L C 2.851 179.472 176.870 -0.414 0.000 1.081 135 L CA 1.452 56.084 54.840 -0.345 0.000 0.752 135 L CB -0.857 40.976 42.059 -0.376 0.000 0.896 135 L HN 0.175 nan 8.230 nan 0.000 0.433 136 K N 0.668 120.745 120.400 -0.538 0.000 2.026 136 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 136 K C 2.146 178.561 176.600 -0.308 0.000 1.048 136 K CA 1.935 57.899 56.287 -0.537 0.000 0.929 136 K CB 0.039 32.160 32.500 -0.632 0.000 0.713 136 K HN 0.202 nan 8.250 nan 0.000 0.439 137 S N 1.377 116.943 115.700 -0.224 0.000 2.356 137 S HA -0.125 4.344 4.470 -0.002 0.000 0.223 137 S C 1.742 176.296 174.600 -0.077 0.000 1.032 137 S CA 1.503 59.627 58.200 -0.126 0.000 1.005 137 S CB -0.212 62.933 63.200 -0.092 0.000 0.867 137 S HN 0.435 nan 8.310 nan 0.000 0.449 138 E N 0.781 120.945 120.200 -0.061 0.000 2.077 138 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 138 E C 2.149 178.858 176.600 0.183 0.000 0.989 138 E CA 1.448 57.890 56.400 0.069 0.000 0.800 138 E CB -0.430 29.366 29.700 0.160 0.000 0.746 138 E HN 0.388 nan 8.360 nan 0.000 0.452 139 T N 2.067 116.703 114.554 0.137 0.000 2.699 139 T HA -0.165 4.184 4.350 -0.002 0.000 0.268 139 T C 1.899 176.568 174.700 -0.052 0.000 1.036 139 T CA 0.815 62.990 62.100 0.124 0.000 1.147 139 T CB -0.224 68.561 68.868 -0.138 0.000 0.862 139 T HN 0.116 nan 8.240 nan 0.000 0.446 140 L N 0.319 121.457 121.223 -0.141 0.000 2.043 140 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 140 L C 2.281 179.263 176.870 0.188 0.000 1.075 140 L CA 1.712 56.509 54.840 -0.070 0.000 0.752 140 L CB -0.457 41.576 42.059 -0.043 0.000 0.891 140 L HN 0.320 nan 8.230 nan 0.000 0.432 141 K N -0.768 119.699 120.400 0.111 0.000 2.404 141 K HA 0.051 4.370 4.320 -0.002 0.000 0.194 141 K C 0.854 177.501 176.600 0.079 0.000 1.023 141 K CA -0.038 56.307 56.287 0.098 0.000 1.094 141 K CB 0.369 32.900 32.500 0.051 0.000 0.841 141 K HN 0.310 nan 8.250 nan 0.000 0.523 142 S N -0.172 115.575 115.700 0.077 0.000 2.745 142 S HA 0.148 4.616 4.470 -0.002 0.000 0.292 142 S C 1.102 175.702 174.600 -0.000 0.000 1.133 142 S CA -0.947 57.232 58.200 -0.036 0.000 0.998 142 S CB 1.984 65.016 63.200 -0.279 0.000 1.087 142 S HN 0.238 nan 8.310 nan 0.000 0.551 143 E N 0.708 120.875 120.200 -0.055 0.000 2.081 143 E HA -0.342 4.007 4.350 -0.002 0.000 0.235 143 E C 1.455 178.043 176.600 -0.019 0.000 1.043 143 E CA 2.057 58.432 56.400 -0.041 0.000 0.924 143 E CB -0.502 29.166 29.700 -0.053 0.000 0.821 143 E HN 0.712 nan 8.360 nan 0.000 0.517 144 E N -0.397 119.801 120.200 -0.003 0.000 2.160 144 E HA -0.167 4.181 4.350 -0.002 0.000 0.195 144 E C 1.763 178.396 176.600 0.055 0.000 0.991 144 E CA 0.912 57.328 56.400 0.027 0.000 0.810 144 E CB -0.470 29.262 29.700 0.053 0.000 0.742 144 E HN 0.381 nan 8.360 nan 0.000 0.466 145 F N 0.446 120.386 119.950 -0.016 0.000 2.118 145 F HA -0.112 4.414 4.527 -0.002 0.000 0.293 145 F C 1.990 177.799 175.800 0.015 0.000 1.102 145 F CA 0.652 58.657 58.000 0.009 0.000 1.247 145 F CB -0.304 38.704 39.000 0.013 0.000 1.017 145 F HN -0.045 nan 8.300 nan 0.000 0.475 146 L N 0.850 121.938 121.223 -0.224 0.000 2.079 146 L HA -0.226 4.112 4.340 -0.002 0.000 0.210 146 L C 2.487 179.220 176.870 -0.230 0.000 1.081 146 L CA 1.568 56.256 54.840 -0.252 0.000 0.752 146 L CB -1.522 40.490 42.059 -0.078 0.000 0.896 146 L HN 0.192 nan 8.230 nan 0.000 0.433 147 K N 0.433 120.738 120.400 -0.158 0.000 2.001 147 K HA -0.229 4.090 4.320 -0.002 0.000 0.214 147 K C 2.240 178.753 176.600 -0.145 0.000 1.050 147 K CA 1.649 57.866 56.287 -0.117 0.000 0.934 147 K CB -0.143 32.313 32.500 -0.074 0.000 0.718 147 K HN 0.183 nan 8.250 nan 0.000 0.443 148 R N 0.203 120.592 120.500 -0.185 0.000 2.115 148 R HA -0.118 4.220 4.340 -0.002 0.000 0.230 148 R C 2.331 178.547 176.300 -0.140 0.000 1.111 148 R CA 0.987 56.998 56.100 -0.150 0.000 0.976 148 R CB -0.222 30.005 30.300 -0.122 0.000 0.870 148 R HN 0.123 nan 8.270 nan 0.000 0.445 149 L N 0.912 121.935 121.223 -0.332 0.000 2.109 149 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 149 L C 2.004 178.860 176.870 -0.024 0.000 1.086 149 L CA 1.658 56.377 54.840 -0.202 0.000 0.760 149 L CB -0.588 41.203 42.059 -0.445 0.000 0.910 149 L HN 0.113 nan 8.230 nan 0.000 0.437 150 Q N -0.092 119.639 119.800 -0.115 0.000 2.047 150 Q HA -0.239 4.100 4.340 -0.002 0.000 0.211 150 Q C -0.328 175.597 176.000 -0.125 0.000 1.005 150 Q CA 3.314 59.059 55.803 -0.096 0.000 0.866 150 Q CB -1.256 27.420 28.738 -0.104 0.000 0.938 150 Q HN 0.346 nan 8.270 nan 0.000 0.414 151 P HA -0.235 nan 4.420 nan 0.000 0.222 151 P C 0.362 177.420 177.300 -0.402 0.000 1.155 151 P CA 1.628 64.492 63.100 -0.393 0.000 0.890 151 P CB -0.156 31.149 31.700 -0.657 0.000 0.790 152 Y N -1.443 118.837 120.300 -0.033 0.000 2.475 152 Y HA 0.000 4.549 4.550 -0.002 0.000 0.289 152 Y C 2.250 178.190 175.900 0.066 0.000 1.121 152 Y CA 0.610 58.724 58.100 0.024 0.000 1.257 152 Y CB -0.718 37.764 38.460 0.036 0.000 1.026 152 Y HN -0.215 nan 8.280 nan 0.000 0.555 153 K N 0.789 121.260 120.400 0.118 0.000 2.127 153 K HA -0.260 4.059 4.320 -0.002 0.000 0.212 153 K C 2.149 178.797 176.600 0.080 0.000 1.050 153 K CA 2.133 58.469 56.287 0.081 0.000 0.929 153 K CB -0.517 31.998 32.500 0.025 0.000 0.715 153 K HN 0.438 nan 8.250 nan 0.000 0.457 154 S N -0.518 115.232 115.700 0.084 0.000 2.355 154 S HA -0.126 4.343 4.470 -0.002 0.000 0.222 154 S C 1.952 176.632 174.600 0.134 0.000 1.031 154 S CA 0.942 59.189 58.200 0.080 0.000 0.993 154 S CB -0.764 62.475 63.200 0.066 0.000 0.859 154 S HN 0.298 nan 8.310 nan 0.000 0.453 155 F N 2.831 122.796 119.950 0.025 0.000 2.126 155 F HA -0.003 4.523 4.527 -0.002 0.000 0.299 155 F C 1.986 177.789 175.800 0.005 0.000 1.096 155 F CA 0.592 58.612 58.000 0.033 0.000 1.255 155 F CB -0.579 38.478 39.000 0.096 0.000 0.997 155 F HN 0.128 nan 8.300 nan 0.000 0.479 156 I N 0.451 121.070 120.570 0.083 0.000 2.099 156 I HA -0.364 3.805 4.170 -0.002 0.000 0.239 156 I C 2.032 178.063 176.117 -0.144 0.000 1.066 156 I CA 2.026 63.287 61.300 -0.065 0.000 1.324 156 I CB -0.813 37.218 38.000 0.051 0.000 1.037 156 I HN 0.159 nan 8.210 nan 0.000 0.401 157 D N 0.478 120.832 120.400 -0.078 0.000 2.265 157 D HA -0.155 4.484 4.640 -0.002 0.000 0.208 157 D C 1.996 178.201 176.300 -0.158 0.000 0.977 157 D CA 1.910 55.848 54.000 -0.103 0.000 0.871 157 D CB -0.506 40.260 40.800 -0.057 0.000 0.925 157 D HN 0.487 nan 8.370 nan 0.000 0.485 158 T N -0.270 114.174 114.554 -0.184 0.000 2.951 158 T HA -0.013 4.336 4.350 -0.002 0.000 0.268 158 T C 2.364 176.837 174.700 -0.378 0.000 1.073 158 T CA 0.183 62.146 62.100 -0.229 0.000 1.134 158 T CB -0.413 68.346 68.868 -0.182 0.000 0.884 158 T HN 0.127 nan 8.240 nan 0.000 0.479 159 L N 1.120 122.050 121.223 -0.490 0.000 1.989 159 L HA -0.008 4.331 4.340 -0.002 0.000 0.211 159 L C -0.477 176.055 176.870 -0.563 0.000 1.071 159 L CA 1.372 55.852 54.840 -0.602 0.000 0.749 159 L CB -1.639 40.078 42.059 -0.570 0.000 0.890 159 L HN 0.201 nan 8.230 nan 0.000 0.431 160 P HA -0.104 nan 4.420 nan 0.000 0.231 160 P C 1.293 178.379 177.300 -0.357 0.000 1.158 160 P CA 1.190 64.017 63.100 -0.455 0.000 0.763 160 P CB -0.058 31.447 31.700 -0.325 0.000 0.805 161 S N -2.227 113.265 115.700 -0.346 0.000 2.503 161 S HA 0.106 4.574 4.470 -0.002 0.000 0.215 161 S C 1.569 175.956 174.600 -0.355 0.000 1.003 161 S CA 0.042 58.079 58.200 -0.273 0.000 0.910 161 S CB -1.012 62.060 63.200 -0.213 0.000 0.790 161 S HN 0.075 nan 8.310 nan 0.000 0.514 162 L N 2.063 122.928 121.223 -0.597 0.000 2.121 162 L HA 0.084 4.422 4.340 -0.002 0.000 0.200 162 L C 3.038 179.425 176.870 -0.805 0.000 1.077 162 L CA 1.043 55.264 54.840 -1.031 0.000 0.766 162 L CB -1.127 39.832 42.059 -1.833 0.000 0.931 162 L HN 0.422 nan 8.230 nan 0.000 0.452 163 S N 0.388 115.636 115.700 -0.753 0.000 2.344 163 S HA -0.057 4.412 4.470 -0.002 0.000 0.217 163 S C 1.682 176.285 174.600 0.006 0.000 1.033 163 S CA 1.064 59.029 58.200 -0.392 0.000 1.017 163 S CB -0.845 62.020 63.200 -0.558 0.000 0.941 163 S HN 0.599 nan 8.310 nan 0.000 0.430 164 G N 0.784 109.529 108.800 -0.091 0.000 2.138 164 G HA2 -0.066 3.892 3.960 -0.002 0.000 0.193 164 G HA3 -0.066 3.892 3.960 -0.002 0.000 0.193 164 G C -0.171 174.828 174.900 0.165 0.000 0.998 164 G CA -0.123 45.023 45.100 0.077 0.000 0.668 164 G HN 1.278 nan 8.290 nan 0.000 0.516 165 F N -1.091 118.867 119.950 0.014 0.000 2.573 165 F HA 0.749 5.275 4.527 -0.002 0.000 0.316 165 F C 0.547 176.345 175.800 -0.003 0.000 1.148 165 F CA -1.274 56.742 58.000 0.026 0.000 0.940 165 F CB 0.831 39.868 39.000 0.062 0.000 1.214 165 F HN -0.026 nan 8.300 nan 0.000 0.448 166 E N 0.984 121.186 120.200 0.004 0.000 2.204 166 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 166 E C -0.188 176.381 176.600 -0.051 0.000 0.989 166 E CA 1.182 57.538 56.400 -0.073 0.000 0.824 166 E CB -0.014 29.683 29.700 -0.006 0.000 0.756 166 E HN 0.787 nan 8.360 nan 0.000 0.477 167 D N 0.726 121.199 120.400 0.122 0.000 2.339 167 D HA -0.042 4.597 4.640 -0.002 0.000 0.245 167 D C 0.431 176.809 176.300 0.130 0.000 1.115 167 D CA 0.002 54.093 54.000 0.152 0.000 0.917 167 D CB 0.620 41.557 40.800 0.227 0.000 1.192 167 D HN -0.042 nan 8.370 nan 0.000 0.428 168 Q N 1.829 121.693 119.800 0.106 0.000 2.084 168 Q HA 0.153 4.492 4.340 -0.002 0.000 0.230 168 Q C -0.590 175.498 176.000 0.147 0.000 0.806 168 Q CA -0.634 55.224 55.803 0.092 0.000 1.083 168 Q CB 0.258 29.000 28.738 0.007 0.000 1.208 168 Q HN 0.433 nan 8.270 nan 0.000 0.462 169 D N 1.251 121.759 120.400 0.180 0.000 2.472 169 D HA -0.035 4.604 4.640 -0.002 0.000 0.237 169 D C 0.902 177.352 176.300 0.250 0.000 1.141 169 D CA 0.068 54.186 54.000 0.197 0.000 0.875 169 D CB 1.189 42.106 40.800 0.196 0.000 1.192 169 D HN 0.179 nan 8.370 nan 0.000 0.450 170 L N 4.312 125.692 121.223 0.262 0.000 2.083 170 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 170 L C 2.031 179.130 176.870 0.383 0.000 1.083 170 L CA 1.206 56.216 54.840 0.284 0.000 0.752 170 L CB -0.573 41.651 42.059 0.275 0.000 0.899 170 L HN 0.520 nan 8.230 nan 0.000 0.433 171 F N -0.061 120.029 119.950 0.234 0.000 2.293 171 F HA -0.145 4.382 4.527 -0.001 0.000 0.300 171 F C 2.299 178.228 175.800 0.214 0.000 1.086 171 F CA 1.117 59.286 58.000 0.283 0.000 1.375 171 F CB 0.087 39.190 39.000 0.171 0.000 1.045 171 F HN 0.103 nan 8.300 nan 0.000 0.516 172 E N -0.064 120.311 120.200 0.292 0.000 2.299 172 E HA -0.045 4.304 4.350 -0.002 0.000 0.193 172 E C 2.371 179.110 176.600 0.232 0.000 0.998 172 E CA 0.482 56.974 56.400 0.154 0.000 0.851 172 E CB -0.194 29.621 29.700 0.192 0.000 0.795 172 E HN 0.348 nan 8.360 nan 0.000 0.492 173 I N -0.161 120.609 120.570 0.332 0.000 2.394 173 I HA -0.189 3.979 4.170 -0.002 0.000 0.251 173 I C 2.173 178.511 176.117 0.369 0.000 1.136 173 I CA 0.624 62.141 61.300 0.362 0.000 1.425 173 I CB -1.182 36.972 38.000 0.257 0.000 1.079 173 I HN 0.214 nan 8.210 nan 0.000 0.425 174 W N 2.609 123.968 121.300 0.098 0.000 2.380 174 W HA -0.150 4.508 4.660 -0.003 0.000 0.317 174 W C 2.719 179.237 176.519 -0.002 0.000 1.196 174 W CA 1.774 59.166 57.345 0.078 0.000 1.307 174 W CB -0.920 28.524 29.460 -0.026 0.000 1.157 174 W HN 0.023 nan 8.180 nan 0.000 0.483 175 S N 0.560 116.175 115.700 -0.142 0.000 2.368 175 S HA -0.085 4.384 4.470 -0.002 0.000 0.224 175 S C 1.778 176.277 174.600 -0.168 0.000 1.029 175 S CA 1.224 59.212 58.200 -0.353 0.000 0.988 175 S CB -0.282 62.605 63.200 -0.522 0.000 0.838 175 S HN 0.224 nan 8.310 nan 0.000 0.462 176 R N -0.378 120.054 120.500 -0.114 0.000 2.312 176 R HA 0.346 4.685 4.340 -0.002 0.000 0.205 176 R C 1.068 177.486 176.300 0.196 0.000 0.904 176 R CA 0.225 56.246 56.100 -0.130 0.000 1.052 176 R CB 0.138 30.069 30.300 -0.615 0.000 1.014 176 R HN 0.291 nan 8.270 nan 0.000 0.503 177 L N -1.963 119.442 121.223 0.304 0.000 2.658 177 L HA 0.124 4.463 4.340 -0.002 0.000 0.201 177 L C 1.645 178.748 176.870 0.389 0.000 1.050 177 L CA 0.479 55.552 54.840 0.388 0.000 0.893 177 L CB -0.365 41.900 42.059 0.343 0.000 1.503 177 L HN -0.099 nan 8.230 nan 0.000 0.485 178 Y N 0.701 121.176 120.300 0.293 0.000 2.220 178 Y HA -0.134 4.414 4.550 -0.002 0.000 0.291 178 Y C 2.101 178.205 175.900 0.339 0.000 1.129 178 Y CA 2.058 60.340 58.100 0.304 0.000 1.161 178 Y CB -0.349 38.273 38.460 0.270 0.000 0.997 178 Y HN 0.425 nan 8.280 nan 0.000 0.522 179 D N 0.182 120.656 120.400 0.123 0.000 2.108 179 D HA -0.189 4.449 4.640 -0.002 0.000 0.190 179 D C -0.608 175.731 176.300 0.065 0.000 0.995 179 D CA 2.506 56.510 54.000 0.006 0.000 0.834 179 D CB -0.865 39.928 40.800 -0.011 0.000 0.967 179 D HN 0.278 nan 8.370 nan 0.000 0.446 180 P HA -0.140 nan 4.420 nan 0.000 0.218 180 P C 1.598 179.056 177.300 0.263 0.000 1.148 180 P CA 1.066 64.247 63.100 0.134 0.000 0.822 180 P CB -0.033 31.731 31.700 0.108 0.000 0.784 181 L N -2.241 119.158 121.223 0.294 0.000 2.072 181 L HA -0.141 4.198 4.340 -0.002 0.000 0.205 181 L C 2.912 179.892 176.870 0.183 0.000 1.079 181 L CA 1.300 56.298 54.840 0.264 0.000 0.752 181 L CB -1.045 41.167 42.059 0.256 0.000 0.906 181 L HN -0.095 nan 8.230 nan 0.000 0.436 182 Y N 0.041 120.331 120.300 -0.017 0.000 2.133 182 Y HA -0.306 4.243 4.550 -0.002 0.000 0.287 182 Y C 2.696 178.696 175.900 0.166 0.000 1.134 182 Y CA 1.719 59.782 58.100 -0.061 0.000 1.133 182 Y CB -0.473 37.721 38.460 -0.443 0.000 0.987 182 Y HN 0.156 nan 8.280 nan 0.000 0.502 183 C N 1.500 120.994 119.300 0.323 0.000 2.432 183 C HA -0.195 4.264 4.460 -0.002 0.000 0.277 183 C C 2.566 177.996 174.990 0.733 0.000 1.249 183 C CA 1.482 60.795 59.018 0.491 0.000 1.725 183 C CB -1.417 26.496 27.740 0.287 0.000 2.028 183 C HN 0.749 nan 8.230 nan 0.000 0.477 184 E N 2.046 122.665 120.200 0.698 0.000 2.347 184 E HA -0.128 4.221 4.350 -0.002 0.000 0.196 184 E C 1.817 178.685 176.600 0.446 0.000 1.008 184 E CA 1.495 58.368 56.400 0.789 0.000 0.852 184 E CB -0.356 29.672 29.700 0.548 0.000 0.783 184 E HN 0.756 nan 8.360 nan 0.000 0.505 185 S N 0.880 116.705 115.700 0.209 0.000 2.414 185 S HA -0.035 4.434 4.470 -0.002 0.000 0.227 185 S C 2.039 176.625 174.600 -0.023 0.000 1.022 185 S CA 0.572 58.806 58.200 0.056 0.000 0.958 185 S CB -0.244 62.942 63.200 -0.023 0.000 0.797 185 S HN 0.155 nan 8.310 nan 0.000 0.493 186 V N 1.471 121.350 119.914 -0.058 0.000 3.380 186 V HA 0.031 4.150 4.120 -0.002 0.000 0.268 186 V C 1.069 177.040 176.094 -0.204 0.000 1.168 186 V CA 1.261 63.504 62.300 -0.094 0.000 1.156 186 V CB -1.075 30.743 31.823 -0.008 0.000 0.785 186 V HN 0.594 nan 8.190 nan 0.000 0.487 187 H N -0.328 118.747 119.070 0.009 0.000 2.528 187 H HA 0.310 4.865 4.556 -0.002 0.000 0.282 187 H C 1.030 176.094 175.328 -0.441 0.000 1.097 187 H CA -0.242 55.674 56.048 -0.221 0.000 1.121 187 H CB -0.110 29.503 29.762 -0.248 0.000 1.590 187 H HN 0.252 nan 8.280 nan 0.000 0.553 188 N N 0.889 119.486 118.700 -0.172 0.000 2.725 188 N HA -0.216 4.522 4.740 -0.002 0.000 0.251 188 N C -1.120 174.281 175.510 -0.182 0.000 1.031 188 N CA 0.249 53.201 53.050 -0.165 0.000 0.720 188 N CB -1.249 37.112 38.487 -0.210 0.000 0.930 188 N HN 0.176 nan 8.380 nan 0.000 0.543 189 F N 0.118 120.033 119.950 -0.057 0.000 2.380 189 F HA 0.364 4.890 4.527 -0.002 0.000 0.319 189 F C 1.406 177.172 175.800 -0.056 0.000 1.113 189 F CA -0.089 57.856 58.000 -0.091 0.000 1.056 189 F CB 0.760 39.682 39.000 -0.130 0.000 1.289 189 F HN -0.141 nan 8.300 nan 0.000 0.515 190 T N 3.272 117.933 114.554 0.178 0.000 2.743 190 T HA 0.479 4.828 4.350 -0.002 0.000 0.293 190 T C -0.209 174.516 174.700 0.041 0.000 0.945 190 T CA -0.465 61.677 62.100 0.070 0.000 1.030 190 T CB 0.511 69.404 68.868 0.042 0.000 0.912 190 T HN 0.138 nan 8.240 nan 0.000 0.483 191 L N 4.998 126.227 121.223 0.011 0.000 2.439 191 L HA 0.445 4.784 4.340 -0.002 0.000 0.259 191 L C -1.573 175.226 176.870 -0.119 0.000 1.129 191 L CA -1.901 52.912 54.840 -0.044 0.000 0.803 191 L CB -0.095 41.933 42.059 -0.051 0.000 1.161 191 L HN 0.453 nan 8.230 nan 0.000 0.462 192 P HA 0.025 nan 4.420 nan 0.000 0.268 192 P C 0.487 177.574 177.300 -0.355 0.000 1.204 192 P CA -0.036 62.824 63.100 -0.401 0.000 0.768 192 P CB 0.502 31.651 31.700 -0.918 0.000 0.842 193 T N 2.091 116.552 114.554 -0.154 0.000 2.624 193 T HA -0.175 4.174 4.350 -0.002 0.000 0.266 193 T C 1.395 176.119 174.700 0.040 0.000 1.050 193 T CA 2.008 64.098 62.100 -0.018 0.000 1.163 193 T CB -0.510 68.399 68.868 0.068 0.000 0.861 193 T HN 0.672 nan 8.240 nan 0.000 0.443 194 W N 1.261 122.598 121.300 0.061 0.000 2.825 194 W HA 0.456 5.115 4.660 -0.002 0.000 0.243 194 W C 0.729 177.295 176.519 0.079 0.000 1.293 194 W CA 0.185 57.564 57.345 0.057 0.000 1.403 194 W CB -0.375 29.099 29.460 0.025 0.000 1.134 194 W HN 0.200 nan 8.180 nan 0.000 0.666 195 A N 2.895 125.595 122.820 -0.200 0.000 3.094 195 A HA 0.377 4.696 4.320 -0.002 0.000 0.288 195 A C 0.603 178.187 177.584 -0.001 0.000 1.519 195 A CA 0.091 52.047 52.037 -0.135 0.000 1.227 195 A CB -0.821 17.886 19.000 -0.488 0.000 1.175 195 A HN 0.187 nan 8.150 nan 0.000 0.568 196 T N -2.508 112.106 114.554 0.101 0.000 2.824 196 T HA 0.254 4.603 4.350 -0.002 0.000 0.277 196 T C 0.981 175.735 174.700 0.089 0.000 0.975 196 T CA 0.048 62.197 62.100 0.081 0.000 0.966 196 T CB 0.981 69.905 68.868 0.093 0.000 1.054 196 T HN 0.516 nan 8.240 nan 0.000 0.533 197 E N 0.008 120.247 120.200 0.066 0.000 2.160 197 E HA -0.255 4.094 4.350 -0.002 0.000 0.195 197 E C 1.457 178.094 176.600 0.061 0.000 0.991 197 E CA 1.831 58.270 56.400 0.066 0.000 0.810 197 E CB -0.204 29.524 29.700 0.048 0.000 0.742 197 E HN 0.858 nan 8.360 nan 0.000 0.466 198 D N -0.266 120.164 120.400 0.050 0.000 2.123 198 D HA -0.087 4.552 4.640 -0.002 0.000 0.200 198 D C 1.904 178.207 176.300 0.005 0.000 0.976 198 D CA 1.587 55.594 54.000 0.011 0.000 0.831 198 D CB -0.101 40.698 40.800 -0.002 0.000 0.974 198 D HN 0.243 nan 8.370 nan 0.000 0.469 199 A N 0.631 123.523 122.820 0.120 0.000 1.859 199 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 199 A C 2.252 180.019 177.584 0.304 0.000 1.198 199 A CA 2.018 54.240 52.037 0.310 0.000 0.629 199 A CB -0.703 18.562 19.000 0.441 0.000 0.830 199 A HN 0.270 nan 8.150 nan 0.000 0.446 200 M N -0.525 119.218 119.600 0.239 0.000 2.082 200 M HA -0.158 4.321 4.480 -0.002 0.000 0.258 200 M C 2.265 178.637 176.300 0.119 0.000 1.071 200 M CA 2.405 57.849 55.300 0.240 0.000 1.103 200 M CB -2.134 30.600 32.600 0.223 0.000 1.307 200 M HN 0.498 nan 8.290 nan 0.000 0.409 201 T N 0.857 115.442 114.554 0.051 0.000 2.760 201 T HA -0.164 4.184 4.350 -0.002 0.000 0.269 201 T C 1.877 176.523 174.700 -0.090 0.000 1.047 201 T CA 1.180 63.268 62.100 -0.021 0.000 1.139 201 T CB -0.111 68.748 68.868 -0.015 0.000 0.855 201 T HN 0.275 nan 8.240 nan 0.000 0.471 202 K N 0.699 121.030 120.400 -0.116 0.000 2.116 202 K HA 0.166 4.485 4.320 -0.002 0.000 0.203 202 K C 2.326 178.873 176.600 -0.088 0.000 1.052 202 K CA 0.638 56.814 56.287 -0.185 0.000 0.952 202 K CB -0.501 31.600 32.500 -0.664 0.000 0.729 202 K HN 0.355 nan 8.250 nan 0.000 0.446 203 L N 1.284 122.558 121.223 0.085 0.000 2.017 203 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 203 L C 2.739 179.391 176.870 -0.363 0.000 1.073 203 L CA 1.377 56.268 54.840 0.085 0.000 0.745 203 L CB -0.442 41.802 42.059 0.308 0.000 0.894 203 L HN 0.167 nan 8.230 nan 0.000 0.432 204 K N 0.525 120.436 120.400 -0.815 0.000 2.032 204 K HA -0.273 4.046 4.320 -0.002 0.000 0.209 204 K C 2.006 178.251 176.600 -0.592 0.000 1.048 204 K CA 1.901 57.437 56.287 -1.252 0.000 0.927 204 K CB -0.052 31.885 32.500 -0.939 0.000 0.712 204 K HN 0.183 nan 8.250 nan 0.000 0.441 205 E N 0.404 120.370 120.200 -0.390 0.000 2.118 205 E HA -0.173 4.176 4.350 -0.002 0.000 0.195 205 E C 1.939 178.286 176.600 -0.422 0.000 0.992 205 E CA 1.332 57.536 56.400 -0.327 0.000 0.804 205 E CB -0.002 29.549 29.700 -0.247 0.000 0.741 205 E HN 0.323 nan 8.360 nan 0.000 0.458 206 L N -0.246 120.697 121.223 -0.467 0.000 2.156 206 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 206 L C 2.290 179.017 176.870 -0.239 0.000 1.095 206 L CA 0.733 55.345 54.840 -0.380 0.000 0.770 206 L CB -0.040 41.875 42.059 -0.240 0.000 0.914 206 L HN 0.073 nan 8.230 nan 0.000 0.439 207 S N -0.469 115.031 115.700 -0.333 0.000 2.406 207 S HA -0.116 4.353 4.470 -0.002 0.000 0.228 207 S C 1.709 175.915 174.600 -0.655 0.000 1.020 207 S CA 0.886 58.757 58.200 -0.549 0.000 0.965 207 S CB -0.132 62.715 63.200 -0.589 0.000 0.798 207 S HN 0.474 nan 8.310 nan 0.000 0.488 208 E N 0.880 120.823 120.200 -0.429 0.000 2.204 208 E HA -0.061 4.288 4.350 -0.002 0.000 0.194 208 E C 1.783 178.286 176.600 -0.163 0.000 0.989 208 E CA 0.586 56.816 56.400 -0.282 0.000 0.824 208 E CB -0.211 29.370 29.700 -0.197 0.000 0.756 208 E HN 0.281 nan 8.360 nan 0.000 0.477 209 L N 1.006 122.146 121.223 -0.139 0.000 2.240 209 L HA 0.009 4.348 4.340 -0.002 0.000 0.211 209 L C 2.055 178.970 176.870 0.075 0.000 1.106 209 L CA 1.259 56.106 54.840 0.012 0.000 0.793 209 L CB -0.222 41.851 42.059 0.024 0.000 0.927 209 L HN -0.121 nan 8.230 nan 0.000 0.446 210 S N -0.278 115.436 115.700 0.023 0.000 2.348 210 S HA -0.175 4.294 4.470 -0.002 0.000 0.221 210 S C 1.804 176.489 174.600 0.142 0.000 1.033 210 S CA 1.541 59.845 58.200 0.174 0.000 1.010 210 S CB -0.559 62.921 63.200 0.466 0.000 0.891 210 S HN 0.381 nan 8.310 nan 0.000 0.442 211 L N 1.244 122.463 121.223 -0.006 0.000 2.079 211 L HA -0.017 4.322 4.340 -0.002 0.000 0.210 211 L C 1.772 178.784 176.870 0.236 0.000 1.081 211 L CA 1.518 56.455 54.840 0.161 0.000 0.752 211 L CB -0.820 41.274 42.059 0.059 0.000 0.896 211 L HN 0.211 nan 8.230 nan 0.000 0.433 212 L N -1.527 119.814 121.223 0.197 0.000 2.313 212 L HA -0.022 4.317 4.340 -0.002 0.000 0.214 212 L C 2.401 179.345 176.870 0.124 0.000 1.119 212 L CA 1.127 56.102 54.840 0.225 0.000 0.809 212 L CB -0.916 41.251 42.059 0.180 0.000 0.933 212 L HN 0.130 nan 8.230 nan 0.000 0.449 213 S N -0.547 115.175 115.700 0.036 0.000 2.447 213 S HA -0.081 4.388 4.470 -0.002 0.000 0.233 213 S C 1.783 176.261 174.600 -0.203 0.000 1.006 213 S CA 0.631 58.739 58.200 -0.153 0.000 0.957 213 S CB -0.186 62.803 63.200 -0.351 0.000 0.773 213 S HN 0.279 nan 8.310 nan 0.000 0.507 214 L N -0.039 121.091 121.223 -0.154 0.000 2.102 214 L HA 0.162 4.501 4.340 -0.002 0.000 0.202 214 L C 1.550 178.258 176.870 -0.270 0.000 1.076 214 L CA 1.812 56.463 54.840 -0.315 0.000 0.761 214 L CB -0.545 41.245 42.059 -0.448 0.000 0.921 214 L HN 0.199 nan 8.230 nan 0.000 0.444 215 Y N -1.336 119.004 120.300 0.066 0.000 2.500 215 Y HA 0.404 4.953 4.550 -0.002 0.000 0.284 215 Y C 1.812 177.741 175.900 0.048 0.000 1.118 215 Y CA 0.238 58.382 58.100 0.074 0.000 1.241 215 Y CB -0.659 37.827 38.460 0.044 0.000 1.171 215 Y HN 0.148 nan 8.280 nan 0.000 0.540 216 G N -0.707 108.216 108.800 0.206 0.000 3.434 216 G HA2 0.232 4.191 3.960 -0.002 0.000 0.197 216 G HA3 0.232 4.191 3.960 -0.002 0.000 0.197 216 G C 1.075 176.031 174.900 0.093 0.000 1.559 216 G CA 0.191 45.375 45.100 0.140 0.000 0.852 216 G HN 0.093 nan 8.290 nan 0.000 0.682 217 I N 0.438 121.076 120.570 0.114 0.000 4.613 217 I HA -0.371 3.798 4.170 -0.002 0.000 0.067 217 I C 1.051 177.264 176.117 0.160 0.000 0.627 217 I CA 2.250 63.630 61.300 0.134 0.000 0.700 217 I CB -0.914 37.195 38.000 0.183 0.000 0.645 217 I HN 0.469 nan 8.210 nan 0.000 0.174 218 H N 4.004 123.076 119.070 0.005 0.000 2.519 218 H HA 0.317 4.872 4.556 -0.003 0.000 0.316 218 H C -0.023 175.291 175.328 -0.024 0.000 1.065 218 H CA -0.918 55.126 56.048 -0.007 0.000 1.264 218 H CB 0.600 30.347 29.762 -0.024 0.000 1.413 218 H HN 0.258 nan 8.280 nan 0.000 0.465 219 K N 3.418 123.890 120.400 0.119 0.000 3.730 219 K HA -0.353 3.966 4.320 -0.002 0.000 0.276 219 K C 0.816 177.392 176.600 -0.040 0.000 0.904 219 K CA 1.276 57.561 56.287 -0.003 0.000 0.741 219 K CB -1.347 31.080 32.500 -0.122 0.000 1.542 219 K HN 0.827 nan 8.250 nan 0.000 0.446 220 Q N 1.581 121.395 119.800 0.023 0.000 1.985 220 Q HA -0.271 4.068 4.340 -0.002 0.000 0.207 220 Q C 1.296 177.323 176.000 0.045 0.000 0.996 220 Q CA 2.223 58.053 55.803 0.045 0.000 0.851 220 Q CB 0.006 28.783 28.738 0.066 0.000 0.921 220 Q HN 0.494 nan 8.270 nan 0.000 0.418 221 K N 0.731 121.152 120.400 0.035 0.000 2.144 221 K HA -0.246 4.073 4.320 -0.002 0.000 0.209 221 K C 1.773 178.396 176.600 0.038 0.000 1.047 221 K CA 1.996 58.303 56.287 0.032 0.000 0.927 221 K CB -0.255 32.258 32.500 0.022 0.000 0.716 221 K HN 0.416 nan 8.250 nan 0.000 0.454 222 E N 0.255 120.468 120.200 0.021 0.000 2.016 222 E HA -0.143 4.205 4.350 -0.002 0.000 0.190 222 E C 1.715 178.353 176.600 0.064 0.000 0.985 222 E CA 1.201 57.614 56.400 0.021 0.000 0.802 222 E CB 0.057 29.744 29.700 -0.022 0.000 0.762 222 E HN 0.153 nan 8.360 nan 0.000 0.448 223 K N 0.158 120.591 120.400 0.056 0.000 2.052 223 K HA -0.197 4.122 4.320 -0.002 0.000 0.215 223 K C 2.326 179.065 176.600 0.232 0.000 1.053 223 K CA 1.917 58.297 56.287 0.154 0.000 0.934 223 K CB -0.221 32.336 32.500 0.094 0.000 0.717 223 K HN 0.043 nan 8.250 nan 0.000 0.450 224 S N 0.652 116.449 115.700 0.161 0.000 2.383 224 S HA -0.146 4.322 4.470 -0.002 0.000 0.229 224 S C 1.672 176.350 174.600 0.129 0.000 1.030 224 S CA 1.162 59.441 58.200 0.131 0.000 1.002 224 S CB -0.233 63.009 63.200 0.070 0.000 0.829 224 S HN 0.292 nan 8.310 nan 0.000 0.467 225 R N 0.733 121.307 120.500 0.124 0.000 2.249 225 R HA -0.045 4.294 4.340 -0.002 0.000 0.230 225 R C 0.725 177.161 176.300 0.227 0.000 1.121 225 R CA 0.854 57.036 56.100 0.137 0.000 0.997 225 R CB -0.409 29.954 30.300 0.106 0.000 0.867 225 R HN 0.452 nan 8.270 nan 0.000 0.465 226 L N -1.127 120.258 121.223 0.271 0.000 3.202 226 L HA 0.287 4.626 4.340 -0.002 0.000 0.278 226 L C 0.592 177.758 176.870 0.493 0.000 1.268 226 L CA -0.326 54.772 54.840 0.431 0.000 1.034 226 L CB 0.352 42.533 42.059 0.203 0.000 1.407 226 L HN -0.110 nan 8.230 nan 0.000 0.581 227 Q N 0.409 120.381 119.800 0.286 0.000 2.012 227 Q HA 0.282 4.621 4.340 -0.002 0.000 0.206 227 Q C 1.612 177.584 176.000 -0.045 0.000 0.627 227 Q CA 0.438 56.268 55.803 0.044 0.000 0.597 227 Q CB -0.511 28.283 28.738 0.093 0.000 2.100 227 Q HN 0.126 nan 8.270 nan 0.000 0.196 228 G N 0.831 109.567 108.800 -0.108 0.000 2.501 228 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.220 228 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.220 228 G C 1.196 176.069 174.900 -0.045 0.000 1.114 228 G CA 1.266 46.279 45.100 -0.145 0.000 0.757 228 G HN 0.444 nan 8.290 nan 0.000 0.559 229 G N 0.673 109.487 108.800 0.023 0.000 2.440 229 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.218 229 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.218 229 G C 1.760 176.696 174.900 0.060 0.000 1.154 229 G CA 1.360 46.492 45.100 0.053 0.000 0.767 229 G HN 0.341 nan 8.290 nan 0.000 0.552 230 V N 0.855 120.822 119.914 0.089 0.000 2.237 230 V HA -0.138 3.981 4.120 -0.002 0.000 0.245 230 V C 2.721 178.821 176.094 0.011 0.000 1.046 230 V CA 1.621 63.956 62.300 0.059 0.000 1.007 230 V CB -0.754 31.147 31.823 0.130 0.000 0.638 230 V HN 0.343 nan 8.190 nan 0.000 0.445 231 L N -0.197 121.013 121.223 -0.021 0.000 2.079 231 L HA -0.183 4.155 4.340 -0.002 0.000 0.210 231 L C 2.432 179.311 176.870 0.015 0.000 1.081 231 L CA 1.423 56.231 54.840 -0.053 0.000 0.752 231 L CB -0.175 41.819 42.059 -0.108 0.000 0.896 231 L HN 0.203 nan 8.230 nan 0.000 0.433 232 V N -0.019 119.915 119.914 0.033 0.000 2.515 232 V HA -0.293 3.826 4.120 -0.002 0.000 0.250 232 V C 2.254 178.405 176.094 0.094 0.000 1.058 232 V CA 1.992 64.344 62.300 0.087 0.000 1.064 232 V CB -0.716 31.143 31.823 0.061 0.000 0.675 232 V HN 0.599 nan 8.190 nan 0.000 0.461 233 N N 0.018 118.752 118.700 0.057 0.000 2.216 233 N HA -0.211 4.528 4.740 -0.002 0.000 0.183 233 N C 1.933 177.467 175.510 0.040 0.000 1.017 233 N CA 1.576 54.654 53.050 0.048 0.000 0.861 233 N CB 0.238 38.743 38.487 0.031 0.000 0.986 233 N HN 0.578 nan 8.380 nan 0.000 0.428 234 E N 1.299 121.519 120.200 0.034 0.000 2.015 234 E HA -0.058 4.291 4.350 -0.002 0.000 0.191 234 E C 2.125 178.771 176.600 0.077 0.000 0.991 234 E CA 1.148 57.569 56.400 0.035 0.000 0.802 234 E CB -0.352 29.360 29.700 0.020 0.000 0.759 234 E HN 0.378 nan 8.360 nan 0.000 0.447 235 I N 0.474 121.126 120.570 0.137 0.000 2.194 235 I HA -0.294 3.875 4.170 -0.002 0.000 0.246 235 I C 2.489 178.664 176.117 0.095 0.000 1.093 235 I CA 1.011 62.428 61.300 0.195 0.000 1.355 235 I CB -0.324 37.831 38.000 0.258 0.000 1.046 235 I HN 0.215 nan 8.210 nan 0.000 0.413 236 L N 0.592 121.868 121.223 0.089 0.000 2.017 236 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 236 L C 2.735 179.573 176.870 -0.053 0.000 1.073 236 L CA 1.279 56.137 54.840 0.031 0.000 0.745 236 L CB -0.497 41.624 42.059 0.104 0.000 0.894 236 L HN 0.196 nan 8.230 nan 0.000 0.432 237 K N 0.307 120.689 120.400 -0.030 0.000 2.160 237 K HA -0.204 4.114 4.320 -0.002 0.000 0.206 237 K C 1.573 178.097 176.600 -0.126 0.000 1.047 237 K CA 1.541 57.790 56.287 -0.064 0.000 0.930 237 K CB -0.262 32.217 32.500 -0.036 0.000 0.720 237 K HN 0.443 nan 8.250 nan 0.000 0.450 238 N N -0.023 118.594 118.700 -0.139 0.000 2.376 238 N HA -0.006 4.733 4.740 -0.002 0.000 0.177 238 N C 1.844 176.956 175.510 -0.664 0.000 1.024 238 N CA 0.721 53.610 53.050 -0.269 0.000 0.893 238 N CB 0.021 38.458 38.487 -0.084 0.000 0.980 238 N HN 0.289 nan 8.380 nan 0.000 0.439 239 M N 0.553 119.808 119.600 -0.576 0.000 2.236 239 M HA -0.015 4.464 4.480 -0.002 0.000 0.266 239 M C 1.986 177.986 176.300 -0.499 0.000 1.070 239 M CA 0.944 55.819 55.300 -0.709 0.000 1.137 239 M CB -0.017 32.350 32.600 -0.387 0.000 1.378 239 M HN -0.054 nan 8.290 nan 0.000 0.426 240 K N 0.666 120.870 120.400 -0.327 0.000 2.002 240 K HA -0.080 4.239 4.320 -0.002 0.000 0.209 240 K C 2.000 178.440 176.600 -0.267 0.000 1.048 240 K CA 1.052 57.188 56.287 -0.250 0.000 0.930 240 K CB -0.397 32.010 32.500 -0.154 0.000 0.714 240 K HN 0.276 nan 8.250 nan 0.000 0.438 241 L N 0.914 121.982 121.223 -0.259 0.000 2.089 241 L HA -0.197 4.142 4.340 -0.002 0.000 0.213 241 L C 2.126 178.846 176.870 -0.251 0.000 1.079 241 L CA 1.653 56.358 54.840 -0.225 0.000 0.758 241 L CB -1.129 40.804 42.059 -0.209 0.000 0.891 241 L HN 0.135 nan 8.230 nan 0.000 0.433 242 A N -1.256 121.333 122.820 -0.386 0.000 2.255 242 A HA -0.047 4.272 4.320 -0.002 0.000 0.206 242 A C 1.986 179.408 177.584 -0.271 0.000 1.193 242 A CA 1.316 53.164 52.037 -0.315 0.000 0.794 242 A CB -0.595 18.104 19.000 -0.502 0.000 0.794 242 A HN 0.620 nan 8.150 nan 0.000 0.481 243 T N -3.156 111.226 114.554 -0.286 0.000 3.053 243 T HA 0.039 4.388 4.350 -0.002 0.000 0.236 243 T C 1.097 175.742 174.700 -0.092 0.000 0.996 243 T CA 0.345 62.301 62.100 -0.240 0.000 1.185 243 T CB -0.616 68.063 68.868 -0.315 0.000 0.892 243 T HN 0.344 nan 8.240 nan 0.000 0.432 244 Q N 3.880 123.620 119.800 -0.100 0.000 2.264 244 Q HA 0.011 4.350 4.340 -0.002 0.000 0.296 244 Q C -1.399 174.571 176.000 -0.052 0.000 1.103 244 Q CA -1.136 54.629 55.803 -0.064 0.000 0.967 244 Q CB 0.903 29.598 28.738 -0.073 0.000 1.090 244 Q HN 0.228 nan 8.270 nan 0.000 0.379 245 P HA -0.246 nan 4.420 nan 0.000 0.216 245 P C 0.870 178.159 177.300 -0.019 0.000 1.154 245 P CA 1.677 64.768 63.100 -0.015 0.000 0.865 245 P CB 0.163 31.859 31.700 -0.008 0.000 0.789 246 Q N -0.593 119.190 119.800 -0.027 0.000 2.282 246 Q HA 0.114 4.453 4.340 -0.002 0.000 0.206 246 Q C 0.780 176.758 176.000 -0.037 0.000 0.878 246 Q CA 0.363 56.150 55.803 -0.028 0.000 0.944 246 Q CB -0.283 28.440 28.738 -0.026 0.000 1.100 246 Q HN 0.172 nan 8.270 nan 0.000 0.509 247 K N 1.119 121.491 120.400 -0.046 0.000 2.298 247 K HA 0.497 4.816 4.320 -0.002 0.000 0.280 247 K C -1.096 175.481 176.600 -0.037 0.000 1.032 247 K CA 0.155 56.412 56.287 -0.050 0.000 0.958 247 K CB 0.704 33.165 32.500 -0.065 0.000 0.978 247 K HN 0.204 nan 8.250 nan 0.000 0.472 248 A N 5.045 127.844 122.820 -0.036 0.000 2.287 248 A HA 0.546 4.865 4.320 -0.002 0.000 0.317 248 A C -0.849 176.735 177.584 -0.001 0.000 1.220 248 A CA -0.679 51.343 52.037 -0.025 0.000 0.835 248 A CB 0.623 19.583 19.000 -0.066 0.000 1.180 248 A HN 0.862 nan 8.150 nan 0.000 0.500 249 R N 2.179 122.724 120.500 0.076 0.000 2.603 249 R HA 0.278 4.617 4.340 -0.002 0.000 0.280 249 R C -0.064 176.360 176.300 0.208 0.000 1.185 249 R CA -0.524 55.655 56.100 0.133 0.000 1.039 249 R CB 1.707 32.156 30.300 0.250 0.000 1.247 249 R HN 0.763 nan 8.270 nan 0.000 0.413 250 K N 2.140 122.515 120.400 -0.042 0.000 3.860 250 K HA 0.360 4.679 4.320 -0.002 0.000 0.165 250 K C 0.443 176.877 176.600 -0.276 0.000 1.146 250 K CA -0.138 56.047 56.287 -0.170 0.000 1.673 250 K CB -0.376 31.805 32.500 -0.532 0.000 2.306 250 K HN 0.391 nan 8.250 nan 0.000 0.504 251 L N 0.179 121.271 121.223 -0.219 0.000 2.326 251 L HA 0.499 4.838 4.340 -0.002 0.000 0.278 251 L C 0.014 176.759 176.870 -0.208 0.000 1.092 251 L CA -0.220 54.447 54.840 -0.289 0.000 0.810 251 L CB 0.384 42.351 42.059 -0.153 0.000 1.153 251 L HN 0.204 nan 8.230 nan 0.000 0.439 252 I N 3.981 124.369 120.570 -0.304 0.000 2.525 252 I HA 0.553 4.721 4.170 -0.002 0.000 0.301 252 I C -0.265 175.642 176.117 -0.350 0.000 0.992 252 I CA -0.530 60.642 61.300 -0.214 0.000 1.162 252 I CB 1.988 39.869 38.000 -0.198 0.000 1.332 252 I HN 0.768 nan 8.210 nan 0.000 0.458 253 M N 5.751 125.117 119.600 -0.391 0.000 2.234 253 M HA 0.380 4.859 4.480 -0.002 0.000 0.267 253 M C -2.136 173.921 176.300 -0.404 0.000 1.022 253 M CA -0.448 54.629 55.300 -0.371 0.000 0.993 253 M CB 1.548 34.058 32.600 -0.150 0.000 1.836 253 M HN 0.344 nan 8.290 nan 0.000 0.479 254 Y N 2.155 122.265 120.300 -0.316 0.000 2.342 254 Y HA 0.461 5.010 4.550 -0.001 0.000 0.338 254 Y C 0.012 175.694 175.900 -0.364 0.000 0.965 254 Y CA -0.791 57.190 58.100 -0.198 0.000 1.159 254 Y CB 1.725 40.147 38.460 -0.062 0.000 1.157 254 Y HN 0.530 nan 8.280 nan 0.000 0.486 255 S N 2.917 118.642 115.700 0.042 0.000 2.465 255 S HA 0.788 5.256 4.470 -0.002 0.000 0.279 255 S C 0.244 175.016 174.600 0.287 0.000 1.201 255 S CA -0.527 57.854 58.200 0.301 0.000 1.053 255 S CB 0.897 64.346 63.200 0.414 0.000 0.953 255 S HN 0.796 nan 8.310 nan 0.000 0.488 256 A N 3.214 126.231 122.820 0.327 0.000 3.458 256 A HA 0.763 5.081 4.320 -0.002 0.000 0.205 256 A C -0.595 177.142 177.584 0.255 0.000 1.060 256 A CA -0.712 51.533 52.037 0.347 0.000 0.829 256 A CB 0.773 19.937 19.000 0.274 0.000 1.419 256 A HN 0.809 nan 8.150 nan 0.000 0.644 257 H N -0.470 118.744 119.070 0.241 0.000 2.771 257 H HA 0.214 4.769 4.556 -0.002 0.000 0.367 257 H C -0.145 175.269 175.328 0.144 0.000 1.172 257 H CA 0.186 56.372 56.048 0.230 0.000 1.186 257 H CB 1.766 31.675 29.762 0.245 0.000 1.790 257 H HN 0.825 nan 8.280 nan 0.000 0.556 258 D N -0.159 120.359 120.400 0.197 0.000 2.221 258 D HA -0.165 4.473 4.640 -0.002 0.000 0.204 258 D C 1.464 177.872 176.300 0.179 0.000 0.982 258 D CA 1.613 55.717 54.000 0.174 0.000 0.857 258 D CB -0.626 40.288 40.800 0.189 0.000 0.934 258 D HN 0.583 nan 8.370 nan 0.000 0.475 259 T N -3.270 111.419 114.554 0.226 0.000 3.007 259 T HA -0.073 4.275 4.350 -0.002 0.000 0.270 259 T C 1.760 176.493 174.700 0.055 0.000 1.107 259 T CA 1.431 63.664 62.100 0.222 0.000 1.118 259 T CB -0.559 68.444 68.868 0.224 0.000 0.889 259 T HN 0.165 nan 8.240 nan 0.000 0.506 260 T N 1.673 116.256 114.554 0.048 0.000 2.901 260 T HA 0.075 4.424 4.350 -0.002 0.000 0.252 260 T C 2.224 176.856 174.700 -0.113 0.000 1.035 260 T CA 0.668 62.745 62.100 -0.038 0.000 1.142 260 T CB -0.464 68.449 68.868 0.074 0.000 0.869 260 T HN 0.230 nan 8.240 nan 0.000 0.442 261 V N 2.929 122.826 119.914 -0.029 0.000 2.252 261 V HA -0.224 3.895 4.120 -0.002 0.000 0.249 261 V C 2.942 178.866 176.094 -0.283 0.000 1.056 261 V CA 2.297 64.560 62.300 -0.062 0.000 1.022 261 V CB -1.218 30.662 31.823 0.095 0.000 0.641 261 V HN 0.672 nan 8.190 nan 0.000 0.445 262 S N 1.000 116.480 115.700 -0.366 0.000 2.355 262 S HA -0.078 4.390 4.470 -0.002 0.000 0.222 262 S C 2.158 176.230 174.600 -0.880 0.000 1.031 262 S CA 1.339 59.066 58.200 -0.787 0.000 0.993 262 S CB -1.125 61.592 63.200 -0.806 0.000 0.859 262 S HN 0.554 nan 8.310 nan 0.000 0.453 263 G N 1.884 110.093 108.800 -0.984 0.000 2.442 263 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.219 263 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.219 263 G C 1.393 175.887 174.900 -0.676 0.000 1.141 263 G CA 1.113 45.378 45.100 -1.392 0.000 0.763 263 G HN 0.490 nan 8.290 nan 0.000 0.554 264 L N 0.101 121.043 121.223 -0.468 0.000 2.007 264 L HA 0.063 4.401 4.340 -0.002 0.000 0.205 264 L C 2.799 179.473 176.870 -0.326 0.000 1.073 264 L CA 2.053 56.703 54.840 -0.317 0.000 0.744 264 L CB -0.827 41.071 42.059 -0.269 0.000 0.898 264 L HN 0.272 nan 8.230 nan 0.000 0.435 265 Q N -1.115 118.437 119.800 -0.412 0.000 2.181 265 Q HA -0.249 4.090 4.340 -0.002 0.000 0.205 265 Q C 2.242 178.129 176.000 -0.188 0.000 0.980 265 Q CA 2.096 57.709 55.803 -0.317 0.000 0.862 265 Q CB -0.235 28.305 28.738 -0.330 0.000 0.905 265 Q HN 0.498 nan 8.270 nan 0.000 0.429 266 M N -0.596 118.857 119.600 -0.244 0.000 2.374 266 M HA -0.112 4.367 4.480 -0.002 0.000 0.264 266 M C 1.808 178.058 176.300 -0.084 0.000 1.067 266 M CA 1.163 56.396 55.300 -0.110 0.000 1.103 266 M CB 0.099 32.611 32.600 -0.147 0.000 1.402 266 M HN 0.218 nan 8.290 nan 0.000 0.444 267 A N -0.523 122.217 122.820 -0.132 0.000 1.903 267 A HA 0.006 4.325 4.320 -0.002 0.000 0.213 267 A C 1.955 179.494 177.584 -0.076 0.000 1.185 267 A CA 0.918 52.907 52.037 -0.080 0.000 0.628 267 A CB -0.720 18.230 19.000 -0.082 0.000 0.830 267 A HN 0.463 nan 8.150 nan 0.000 0.446 268 L N -0.942 120.227 121.223 -0.091 0.000 2.275 268 L HA -0.117 4.222 4.340 -0.002 0.000 0.215 268 L C 0.554 177.382 176.870 -0.070 0.000 1.119 268 L CA 0.991 55.777 54.840 -0.090 0.000 0.790 268 L CB -0.348 41.685 42.059 -0.042 0.000 0.919 268 L HN 0.495 nan 8.230 nan 0.000 0.443 269 D N -0.777 119.597 120.400 -0.043 0.000 2.760 269 D HA -0.145 4.494 4.640 -0.002 0.000 0.244 269 D C 0.024 176.324 176.300 0.001 0.000 1.096 269 D CA 0.380 54.372 54.000 -0.013 0.000 0.716 269 D CB -1.018 39.770 40.800 -0.019 0.000 1.075 269 D HN 0.033 nan 8.370 nan 0.000 0.434 270 V N 1.356 121.276 119.914 0.010 0.000 3.372 270 V HA 0.086 4.205 4.120 -0.002 0.000 0.304 270 V C 0.068 176.176 176.094 0.024 0.000 1.530 270 V CA -0.532 61.779 62.300 0.018 0.000 1.080 270 V CB -0.016 31.828 31.823 0.035 0.000 0.929 270 V HN 0.408 nan 8.190 nan 0.000 0.455 271 Y N 4.227 124.458 120.300 -0.115 0.000 2.496 271 Y HA 0.179 4.728 4.550 -0.002 0.000 0.334 271 Y C 1.517 177.350 175.900 -0.113 0.000 1.080 271 Y CA -1.094 56.914 58.100 -0.152 0.000 1.355 271 Y CB 0.455 38.837 38.460 -0.130 0.000 1.193 271 Y HN 0.471 nan 8.280 nan 0.000 0.523 272 N N 4.257 122.834 118.700 -0.205 0.000 2.551 272 N HA -0.003 4.736 4.740 -0.002 0.000 0.199 272 N C 1.306 176.524 175.510 -0.487 0.000 1.277 272 N CA 0.844 53.728 53.050 -0.277 0.000 0.870 272 N CB -0.343 38.074 38.487 -0.116 0.000 1.028 272 N HN 1.024 nan 8.380 nan 0.000 0.452 273 G N -0.203 107.953 108.800 -1.072 0.000 2.507 273 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.240 273 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.240 273 G C -0.042 174.530 174.900 -0.547 0.000 1.119 273 G CA 0.655 45.250 45.100 -0.842 0.000 0.664 273 G HN 0.343 nan 8.290 nan 0.000 0.516 274 L N 1.084 122.130 121.223 -0.296 0.000 2.468 274 L HA 0.634 4.973 4.340 -0.002 0.000 0.254 274 L C 1.125 178.053 176.870 0.096 0.000 1.171 274 L CA -0.500 54.290 54.840 -0.083 0.000 0.809 274 L CB 0.594 42.624 42.059 -0.047 0.000 1.155 274 L HN 0.240 nan 8.230 nan 0.000 0.473 275 L N 2.149 123.411 121.223 0.066 0.000 2.331 275 L HA 0.303 4.642 4.340 -0.002 0.000 0.278 275 L C -2.027 174.923 176.870 0.134 0.000 1.106 275 L CA -1.726 53.182 54.840 0.113 0.000 0.824 275 L CB 0.238 42.310 42.059 0.022 0.000 1.142 275 L HN 0.393 nan 8.230 nan 0.000 0.443 276 P HA 0.184 nan 4.420 nan 0.000 0.271 276 P C -2.418 174.929 177.300 0.078 0.000 1.233 276 P CA -0.912 62.312 63.100 0.207 0.000 0.764 276 P CB 0.230 32.065 31.700 0.225 0.000 0.825 277 P HA 0.020 nan 4.420 nan 0.000 0.272 277 P C -0.573 176.708 177.300 -0.032 0.000 1.254 277 P CA -0.012 63.040 63.100 -0.079 0.000 0.795 277 P CB 0.180 31.845 31.700 -0.059 0.000 1.022 278 Y N 0.271 120.541 120.300 -0.051 0.000 2.620 278 Y HA 0.258 4.807 4.550 -0.002 0.000 0.330 278 Y C 1.539 177.353 175.900 -0.143 0.000 1.186 278 Y CA 0.689 58.738 58.100 -0.086 0.000 1.467 278 Y CB -1.063 37.356 38.460 -0.068 0.000 1.262 278 Y HN 0.585 nan 8.280 nan 0.000 0.550 279 A N 1.732 124.569 122.820 0.028 0.000 2.969 279 A HA -0.195 4.123 4.320 -0.002 0.000 0.252 279 A C 0.732 178.263 177.584 -0.087 0.000 1.377 279 A CA 0.498 52.432 52.037 -0.172 0.000 0.859 279 A CB -2.307 16.428 19.000 -0.442 0.000 1.077 279 A HN 0.858 nan 8.150 nan 0.000 0.671 280 S N -1.249 114.463 115.700 0.020 0.000 2.572 280 S HA 0.496 4.965 4.470 -0.002 0.000 0.279 280 S C 0.234 174.917 174.600 0.139 0.000 1.341 280 S CA 0.032 58.237 58.200 0.009 0.000 1.043 280 S CB 1.624 64.874 63.200 0.083 0.000 0.887 280 S HN 1.734 nan 8.310 nan 0.000 0.516 281 C N 2.770 122.142 119.300 0.119 0.000 2.431 281 C HA 0.542 5.001 4.460 -0.002 0.000 0.321 281 C C -0.571 174.685 174.990 0.443 0.000 1.202 281 C CA -0.638 58.576 59.018 0.328 0.000 1.398 281 C CB 0.044 27.948 27.740 0.272 0.000 2.047 281 C HN 1.113 nan 8.230 nan 0.000 0.465 282 H N 5.302 124.626 119.070 0.424 0.000 2.820 282 H HA 0.553 5.108 4.556 -0.002 0.000 0.278 282 H C -0.319 175.227 175.328 0.364 0.000 1.142 282 H CA -0.157 56.165 56.048 0.457 0.000 1.346 282 H CB 0.087 30.055 29.762 0.343 0.000 1.438 282 H HN 0.676 nan 8.280 nan 0.000 0.473 283 I N 6.416 127.050 120.570 0.107 0.000 2.352 283 I HA 0.137 4.306 4.170 -0.002 0.000 0.290 283 I C -0.046 176.105 176.117 0.057 0.000 1.036 283 I CA 0.120 61.523 61.300 0.172 0.000 1.336 283 I CB 0.618 38.829 38.000 0.351 0.000 1.407 283 I HN 0.549 nan 8.210 nan 0.000 0.497 284 M N 7.585 127.210 119.600 0.041 0.000 2.078 284 M HA 0.335 4.814 4.480 -0.002 0.000 0.320 284 M C -0.581 175.761 176.300 0.070 0.000 0.969 284 M CA -0.465 54.862 55.300 0.045 0.000 0.929 284 M CB 1.423 34.069 32.600 0.078 0.000 1.504 284 M HN 0.542 nan 8.290 nan 0.000 0.419 285 E N 3.444 123.711 120.200 0.112 0.000 2.277 285 E HA 0.714 5.063 4.350 -0.002 0.000 0.266 285 E C -1.668 174.972 176.600 0.066 0.000 0.901 285 E CA -1.106 55.322 56.400 0.045 0.000 0.782 285 E CB 2.904 32.650 29.700 0.077 0.000 1.228 285 E HN 0.514 nan 8.360 nan 0.000 0.424 286 L N 2.271 123.463 121.223 -0.052 0.000 2.333 286 L HA 0.448 4.787 4.340 -0.002 0.000 0.280 286 L C -1.814 175.000 176.870 -0.095 0.000 1.004 286 L CA -0.511 54.338 54.840 0.015 0.000 0.820 286 L CB 0.948 43.016 42.059 0.016 0.000 1.247 286 L HN 0.532 nan 8.230 nan 0.000 0.416 287 Y N 2.428 122.813 120.300 0.142 0.000 2.446 287 Y HA 0.595 5.143 4.550 -0.002 0.000 0.338 287 Y C -0.229 175.823 175.900 0.253 0.000 1.055 287 Y CA -0.476 57.729 58.100 0.175 0.000 1.101 287 Y CB 1.937 40.516 38.460 0.199 0.000 1.221 287 Y HN 0.556 nan 8.280 nan 0.000 0.460 288 Q N 1.946 121.933 119.800 0.312 0.000 2.282 288 Q HA 0.551 4.890 4.340 -0.002 0.000 0.260 288 Q C -1.882 174.197 176.000 0.133 0.000 0.964 288 Q CA -0.460 55.368 55.803 0.043 0.000 0.880 288 Q CB 1.834 30.599 28.738 0.047 0.000 1.286 288 Q HN 0.728 nan 8.270 nan 0.000 0.445 289 D N 2.281 122.736 120.400 0.091 0.000 2.769 289 D HA 0.163 4.802 4.640 -0.002 0.000 0.219 289 D C 0.062 176.474 176.300 0.188 0.000 1.245 289 D CA 0.169 54.303 54.000 0.224 0.000 0.801 289 D CB 0.895 41.933 40.800 0.396 0.000 1.598 289 D HN 0.805 nan 8.370 nan 0.000 0.485 290 N N 1.863 120.630 118.700 0.113 0.000 1.770 290 N HA -0.395 4.344 4.740 -0.002 0.000 0.139 290 N C 1.364 176.894 175.510 0.033 0.000 0.246 290 N CA 2.746 55.835 53.050 0.066 0.000 1.362 290 N CB -1.577 36.953 38.487 0.071 0.000 1.285 290 N HN 0.584 nan 8.380 nan 0.000 0.429 291 G N 0.368 109.188 108.800 0.034 0.000 2.547 291 G HA2 0.333 4.292 3.960 -0.002 0.000 0.214 291 G HA3 0.333 4.292 3.960 -0.002 0.000 0.214 291 G C 1.057 175.868 174.900 -0.148 0.000 1.254 291 G CA 1.829 46.909 45.100 -0.034 0.000 0.817 291 G HN 0.899 nan 8.290 nan 0.000 0.551 292 G N -1.374 107.290 108.800 -0.227 0.000 2.882 292 G HA2 0.540 4.499 3.960 -0.002 0.000 0.164 292 G HA3 0.540 4.499 3.960 -0.002 0.000 0.164 292 G C -1.088 173.304 174.900 -0.846 0.000 1.429 292 G CA -0.672 44.153 45.100 -0.459 0.000 1.059 292 G HN 0.473 nan 8.290 nan 0.000 0.581 293 H N -1.790 116.867 119.070 -0.688 0.000 2.637 293 H HA 0.566 5.121 4.556 -0.002 0.000 0.363 293 H C -1.448 173.313 175.328 -0.945 0.000 1.131 293 H CA -0.316 55.365 56.048 -0.611 0.000 1.183 293 H CB 2.192 31.775 29.762 -0.299 0.000 1.637 293 H HN 0.229 nan 8.280 nan 0.000 0.531 294 F N 1.417 121.479 119.950 0.187 0.000 2.547 294 F HA 0.374 4.900 4.527 -0.002 0.000 0.316 294 F C -0.692 175.167 175.800 0.097 0.000 1.121 294 F CA -0.946 57.118 58.000 0.108 0.000 0.911 294 F CB 1.537 40.581 39.000 0.073 0.000 1.179 294 F HN 0.184 nan 8.300 nan 0.000 0.443 295 V N 3.124 123.128 119.914 0.150 0.000 2.350 295 V HA 0.381 4.500 4.120 -0.002 0.000 0.276 295 V C -0.351 175.755 176.094 0.019 0.000 1.028 295 V CA -0.708 61.571 62.300 -0.035 0.000 0.860 295 V CB 0.969 32.530 31.823 -0.436 0.000 0.990 295 V HN 0.708 nan 8.190 nan 0.000 0.453 296 E N 5.306 125.530 120.200 0.040 0.000 2.212 296 E HA 0.668 5.016 4.350 -0.002 0.000 0.268 296 E C -0.933 175.572 176.600 -0.160 0.000 0.902 296 E CA -0.724 55.563 56.400 -0.187 0.000 0.779 296 E CB 2.511 32.095 29.700 -0.193 0.000 1.172 296 E HN 0.555 nan 8.360 nan 0.000 0.409 297 M N 1.890 121.310 119.600 -0.300 0.000 2.644 297 M HA 0.512 4.991 4.480 -0.002 0.000 0.316 297 M C -1.115 174.866 176.300 -0.533 0.000 1.200 297 M CA -0.652 54.536 55.300 -0.188 0.000 0.944 297 M CB 1.080 33.695 32.600 0.025 0.000 1.691 297 M HN 0.528 nan 8.290 nan 0.000 0.471 298 Y N -0.506 119.905 120.300 0.185 0.000 2.677 298 Y HA 0.593 5.142 4.550 -0.002 0.000 0.334 298 Y C -1.391 174.708 175.900 0.332 0.000 1.154 298 Y CA -0.885 57.372 58.100 0.262 0.000 1.070 298 Y CB 1.690 40.279 38.460 0.217 0.000 1.294 298 Y HN 0.534 nan 8.280 nan 0.000 0.475 299 Y N 1.268 121.775 120.300 0.345 0.000 2.287 299 Y HA 0.472 5.021 4.550 -0.002 0.000 0.321 299 Y C -1.347 174.727 175.900 0.290 0.000 1.173 299 Y CA -1.552 56.733 58.100 0.309 0.000 1.124 299 Y CB 1.038 39.687 38.460 0.315 0.000 1.201 299 Y HN 0.582 nan 8.280 nan 0.000 0.421 300 R N 4.384 124.816 120.500 -0.113 0.000 2.565 300 R HA 0.300 4.639 4.340 -0.002 0.000 0.286 300 R C -0.163 175.924 176.300 -0.354 0.000 1.256 300 R CA 0.047 56.038 56.100 -0.181 0.000 1.238 300 R CB -0.669 29.558 30.300 -0.121 0.000 1.153 300 R HN 0.796 nan 8.270 nan 0.000 0.553 301 N N 1.179 119.648 118.700 -0.384 0.000 2.388 301 N HA -0.041 4.698 4.740 -0.002 0.000 0.176 301 N C -0.600 174.828 175.510 -0.136 0.000 1.062 301 N CA 0.254 53.098 53.050 -0.342 0.000 0.895 301 N CB 0.169 38.464 38.487 -0.321 0.000 1.018 301 N HN 0.619 nan 8.380 nan 0.000 0.456 302 E N -0.808 119.358 120.200 -0.057 0.000 2.266 302 E HA 0.293 4.642 4.350 -0.002 0.000 0.268 302 E C -0.448 176.100 176.600 -0.086 0.000 0.879 302 E CA -0.604 55.770 56.400 -0.044 0.000 0.762 302 E CB 1.361 31.074 29.700 0.023 0.000 1.199 302 E HN -0.152 nan 8.360 nan 0.000 0.422 303 T N 1.288 115.781 114.554 -0.101 0.000 2.721 303 T HA -0.203 4.145 4.350 -0.002 0.000 0.268 303 T C 1.109 175.754 174.700 -0.091 0.000 1.038 303 T CA 2.114 64.142 62.100 -0.120 0.000 1.145 303 T CB -0.119 68.701 68.868 -0.079 0.000 0.858 303 T HN 0.537 nan 8.240 nan 0.000 0.459 304 Q N 1.619 121.395 119.800 -0.041 0.000 2.268 304 Q HA 0.331 4.670 4.340 -0.002 0.000 0.289 304 Q C -0.862 175.122 176.000 -0.026 0.000 0.893 304 Q CA -0.226 55.561 55.803 -0.027 0.000 1.057 304 Q CB -0.580 28.159 28.738 0.002 0.000 1.173 304 Q HN 0.366 nan 8.270 nan 0.000 0.449 305 N N 0.338 119.002 118.700 -0.059 0.000 2.598 305 N HA 0.151 4.889 4.740 -0.002 0.000 0.263 305 N C -1.465 173.947 175.510 -0.162 0.000 1.254 305 N CA -0.801 52.197 53.050 -0.087 0.000 0.863 305 N CB 1.441 39.896 38.487 -0.054 0.000 1.586 305 N HN 0.300 nan 8.380 nan 0.000 0.491 306 E N 0.075 120.165 120.200 -0.184 0.000 2.416 306 E HA 0.375 4.724 4.350 -0.002 0.000 0.254 306 E C -2.442 174.006 176.600 -0.253 0.000 1.241 306 E CA -1.448 54.845 56.400 -0.178 0.000 0.969 306 E CB -0.035 29.595 29.700 -0.117 0.000 0.999 306 E HN 0.201 nan 8.360 nan 0.000 0.481 307 P HA 0.035 nan 4.420 nan 0.000 0.276 307 P C -1.279 176.030 177.300 0.015 0.000 1.235 307 P CA -0.072 63.014 63.100 -0.022 0.000 0.772 307 P CB 0.079 31.853 31.700 0.122 0.000 0.871 308 Y N 4.961 125.366 120.300 0.175 0.000 2.650 308 Y HA 0.082 4.631 4.550 -0.002 0.000 0.331 308 Y C -1.342 174.690 175.900 0.221 0.000 1.165 308 Y CA -1.349 56.861 58.100 0.184 0.000 1.473 308 Y CB -0.276 38.295 38.460 0.185 0.000 1.224 308 Y HN 0.311 nan 8.280 nan 0.000 0.533 309 P HA 0.148 nan 4.420 nan 0.000 0.287 309 P C -0.806 176.513 177.300 0.031 0.000 1.307 309 P CA -0.037 63.069 63.100 0.010 0.000 0.777 309 P CB 0.885 32.414 31.700 -0.285 0.000 0.883 310 L N 3.595 124.873 121.223 0.092 0.000 2.350 310 L HA 0.435 4.774 4.340 -0.002 0.000 0.275 310 L C 0.750 177.712 176.870 0.152 0.000 1.099 310 L CA 0.026 54.941 54.840 0.125 0.000 0.808 310 L CB 0.796 42.957 42.059 0.171 0.000 1.149 310 L HN 0.307 nan 8.230 nan 0.000 0.442 311 T N 3.157 117.790 114.554 0.132 0.000 2.848 311 T HA 0.358 4.707 4.350 -0.002 0.000 0.285 311 T C -0.461 174.304 174.700 0.109 0.000 0.995 311 T CA -0.524 61.678 62.100 0.170 0.000 0.970 311 T CB 1.959 70.906 68.868 0.132 0.000 0.976 311 T HN 0.357 nan 8.240 nan 0.000 0.441 312 L N 6.318 127.602 121.223 0.102 0.000 2.410 312 L HA 0.380 4.719 4.340 -0.002 0.000 0.273 312 L C -2.073 174.809 176.870 0.019 0.000 1.144 312 L CA -1.160 53.697 54.840 0.028 0.000 0.863 312 L CB 0.081 42.120 42.059 -0.033 0.000 1.140 312 L HN 0.312 nan 8.230 nan 0.000 0.463 313 P HA 0.131 nan 4.420 nan 0.000 0.263 313 P C 0.571 177.875 177.300 0.006 0.000 1.195 313 P CA 0.934 64.040 63.100 0.010 0.000 0.762 313 P CB 0.763 32.465 31.700 0.003 0.000 0.799 314 G N 1.219 110.031 108.800 0.019 0.000 2.184 314 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.206 314 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.206 314 G C -0.023 174.898 174.900 0.034 0.000 0.995 314 G CA -0.054 45.057 45.100 0.019 0.000 0.651 314 G HN 0.837 nan 8.290 nan 0.000 0.511 315 c N -0.322 118.307 118.600 0.049 0.000 3.161 315 c HA 0.917 5.486 4.570 -0.002 0.000 0.330 315 c C 1.227 175.368 174.090 0.084 0.000 1.396 315 c CA 0.676 57.050 56.329 0.076 0.000 1.536 315 c CB 1.256 43.827 42.510 0.102 0.000 1.978 315 c HN 0.904 nan 8.230 nan 0.000 0.454 316 T N -0.900 113.710 114.554 0.094 0.000 2.770 316 T HA 0.182 4.531 4.350 -0.002 0.000 0.281 316 T C 1.145 175.927 174.700 0.138 0.000 0.981 316 T CA 0.729 62.884 62.100 0.092 0.000 0.955 316 T CB 0.479 69.386 68.868 0.064 0.000 1.060 316 T HN 0.844 nan 8.240 nan 0.000 0.531 317 H N 0.915 119.998 119.070 0.023 0.000 2.352 317 H HA 0.046 4.601 4.556 -0.002 0.000 0.299 317 H C 1.406 176.752 175.328 0.030 0.000 1.097 317 H CA 2.240 58.297 56.048 0.015 0.000 1.311 317 H CB -0.371 29.386 29.762 -0.009 0.000 1.377 317 H HN 0.423 nan 8.280 nan 0.000 0.504 318 S N 0.371 116.064 115.700 -0.012 0.000 2.912 318 S HA 0.188 4.657 4.470 -0.002 0.000 0.184 318 S C -0.354 174.291 174.600 0.075 0.000 1.390 318 S CA -0.505 57.643 58.200 -0.087 0.000 1.088 318 S CB -1.449 61.639 63.200 -0.187 0.000 1.284 318 S HN 0.540 nan 8.310 nan 0.000 0.502 319 c N 5.113 123.799 118.600 0.143 0.000 2.563 319 c HA 0.297 4.866 4.570 -0.002 0.000 0.411 319 c C -2.310 171.986 174.090 0.343 0.000 1.386 319 c CA -1.197 55.270 56.329 0.232 0.000 1.703 319 c CB -0.376 42.301 42.510 0.278 0.000 2.596 319 c HN 0.528 nan 8.230 nan 0.000 0.605 320 P HA 0.126 nan 4.420 nan 0.000 0.276 320 P C 0.669 178.049 177.300 0.134 0.000 1.230 320 P CA -0.215 63.054 63.100 0.281 0.000 0.776 320 P CB 0.509 32.343 31.700 0.223 0.000 0.888 321 L N 3.454 124.677 121.223 0.001 0.000 2.010 321 L HA -0.283 4.056 4.340 -0.002 0.000 0.219 321 L C 2.007 178.913 176.870 0.061 0.000 1.077 321 L CA 2.210 57.043 54.840 -0.013 0.000 0.773 321 L CB -1.037 40.971 42.059 -0.085 0.000 0.892 321 L HN 0.309 nan 8.230 nan 0.000 0.436 322 E N -0.463 119.753 120.200 0.027 0.000 2.171 322 E HA -0.259 4.090 4.350 -0.002 0.000 0.197 322 E C 2.240 178.890 176.600 0.083 0.000 0.997 322 E CA 1.481 57.906 56.400 0.042 0.000 0.810 322 E CB -0.124 29.585 29.700 0.015 0.000 0.738 322 E HN 0.463 nan 8.360 nan 0.000 0.467 323 K N -1.160 119.309 120.400 0.115 0.000 2.137 323 K HA -0.041 4.278 4.320 -0.002 0.000 0.202 323 K C 1.923 178.620 176.600 0.162 0.000 1.052 323 K CA 0.467 56.827 56.287 0.122 0.000 0.961 323 K CB -0.161 32.413 32.500 0.123 0.000 0.741 323 K HN 0.098 nan 8.250 nan 0.000 0.452 324 F N 1.728 121.705 119.950 0.045 0.000 2.065 324 F HA -0.294 4.232 4.527 -0.002 0.000 0.298 324 F C 2.012 177.831 175.800 0.032 0.000 1.112 324 F CA 1.915 59.942 58.000 0.045 0.000 1.212 324 F CB -0.498 38.532 39.000 0.050 0.000 0.975 324 F HN 0.058 nan 8.300 nan 0.000 0.476 325 A N -0.409 122.618 122.820 0.345 0.000 1.908 325 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 325 A C 2.240 179.880 177.584 0.094 0.000 1.181 325 A CA 2.010 54.175 52.037 0.213 0.000 0.627 325 A CB -1.009 18.077 19.000 0.143 0.000 0.818 325 A HN 0.590 nan 8.150 nan 0.000 0.445 326 E N -0.670 119.577 120.200 0.079 0.000 2.107 326 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 326 E C 1.941 178.550 176.600 0.014 0.000 0.982 326 E CA 0.902 57.327 56.400 0.042 0.000 0.809 326 E CB -0.133 29.594 29.700 0.044 0.000 0.756 326 E HN 0.641 nan 8.360 nan 0.000 0.459 327 L N 0.456 121.675 121.223 -0.006 0.000 2.044 327 L HA -0.174 4.165 4.340 -0.002 0.000 0.205 327 L C 2.243 179.072 176.870 -0.068 0.000 1.075 327 L CA 0.586 55.402 54.840 -0.039 0.000 0.747 327 L CB -0.238 41.784 42.059 -0.062 0.000 0.903 327 L HN 0.202 nan 8.230 nan 0.000 0.435 328 L N -0.339 120.813 121.223 -0.118 0.000 2.291 328 L HA -0.189 4.150 4.340 -0.002 0.000 0.214 328 L C 2.196 179.041 176.870 -0.041 0.000 1.120 328 L CA 1.403 56.172 54.840 -0.118 0.000 0.799 328 L CB -1.314 40.638 42.059 -0.178 0.000 0.925 328 L HN 0.435 nan 8.230 nan 0.000 0.446 329 D N 0.533 120.925 120.400 -0.014 0.000 2.239 329 D HA -0.185 4.454 4.640 -0.002 0.000 0.202 329 D C -0.640 175.665 176.300 0.008 0.000 0.993 329 D CA 1.205 55.209 54.000 0.008 0.000 0.874 329 D CB -0.146 40.663 40.800 0.015 0.000 0.922 329 D HN 0.281 nan 8.370 nan 0.000 0.464 330 P HA -0.063 nan 4.420 nan 0.000 0.220 330 P C 1.686 178.995 177.300 0.016 0.000 1.152 330 P CA 0.413 63.519 63.100 0.009 0.000 0.812 330 P CB 0.114 31.817 31.700 0.005 0.000 0.792 331 V N -0.316 119.604 119.914 0.009 0.000 3.623 331 V HA 0.112 4.231 4.120 -0.002 0.000 0.271 331 V C 1.037 177.153 176.094 0.038 0.000 1.248 331 V CA 0.086 62.399 62.300 0.021 0.000 1.156 331 V CB -0.672 31.152 31.823 0.000 0.000 0.870 331 V HN -0.115 nan 8.190 nan 0.000 0.453 332 I N 4.262 124.852 120.570 0.034 0.000 2.325 332 I HA 0.317 4.486 4.170 -0.002 0.000 0.291 332 I C -2.073 174.079 176.117 0.059 0.000 1.019 332 I CA -1.823 59.505 61.300 0.047 0.000 1.302 332 I CB 1.563 39.586 38.000 0.038 0.000 1.401 332 I HN 0.162 nan 8.210 nan 0.000 0.485 333 P HA 0.068 nan 4.420 nan 0.000 0.276 333 P C -0.302 177.045 177.300 0.079 0.000 1.230 333 P CA -0.237 62.925 63.100 0.103 0.000 0.776 333 P CB 1.748 33.552 31.700 0.173 0.000 0.888 334 Q N 2.365 122.207 119.800 0.071 0.000 2.033 334 Q HA -0.044 4.295 4.340 -0.002 0.000 0.196 334 Q C -0.058 175.976 176.000 0.058 0.000 0.970 334 Q CA 1.845 57.679 55.803 0.052 0.000 0.828 334 Q CB -0.117 28.644 28.738 0.039 0.000 0.895 334 Q HN 0.635 nan 8.270 nan 0.000 0.440 335 D N -1.737 118.709 120.400 0.077 0.000 2.452 335 D HA 0.013 4.652 4.640 -0.002 0.000 0.226 335 D C -0.456 175.933 176.300 0.148 0.000 1.366 335 D CA -0.511 53.550 54.000 0.102 0.000 0.986 335 D CB -0.644 40.194 40.800 0.063 0.000 1.420 335 D HN 0.184 nan 8.370 nan 0.000 0.583 336 W N 4.750 126.033 121.300 -0.028 0.000 2.321 336 W HA -0.178 4.482 4.660 0.001 0.000 0.306 336 W C 1.699 178.191 176.519 -0.046 0.000 1.217 336 W CA 2.808 60.131 57.345 -0.036 0.000 1.257 336 W CB -0.120 29.294 29.460 -0.076 0.000 1.145 336 W HN 0.569 nan 8.180 nan 0.000 0.509 337 A N 0.107 123.035 122.820 0.180 0.000 1.845 337 A HA -0.257 4.062 4.320 -0.002 0.000 0.215 337 A C 2.047 179.571 177.584 -0.101 0.000 1.195 337 A CA 3.260 55.300 52.037 0.005 0.000 0.616 337 A CB -1.781 17.273 19.000 0.091 0.000 0.832 337 A HN 0.447 nan 8.150 nan 0.000 0.443 338 T N -2.318 112.219 114.554 -0.028 0.000 2.867 338 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 338 T C 1.650 176.311 174.700 -0.064 0.000 1.057 338 T CA 1.617 63.694 62.100 -0.039 0.000 1.136 338 T CB -0.352 68.511 68.868 -0.009 0.000 0.874 338 T HN 0.574 nan 8.240 nan 0.000 0.466 339 E N 0.117 120.280 120.200 -0.063 0.000 2.058 339 E HA -0.095 4.254 4.350 -0.002 0.000 0.194 339 E C 2.223 178.740 176.600 -0.137 0.000 0.997 339 E CA 1.445 57.803 56.400 -0.071 0.000 0.801 339 E CB -0.392 29.285 29.700 -0.038 0.000 0.746 339 E HN 0.556 nan 8.360 nan 0.000 0.450 340 c N 1.059 119.503 118.600 -0.260 0.000 2.413 340 c HA -0.078 4.491 4.570 -0.002 0.000 0.292 340 c C 0.791 174.768 174.090 -0.189 0.000 1.435 340 c CA -0.048 56.091 56.329 -0.316 0.000 1.791 340 c CB -0.964 41.161 42.510 -0.642 0.000 1.784 340 c HN 0.365 nan 8.230 nan 0.000 0.548 341 M N 1.776 121.296 119.600 -0.133 0.000 2.538 341 M HA 0.229 4.708 4.480 -0.002 0.000 0.327 341 M C 0.776 177.033 176.300 -0.072 0.000 1.545 341 M CA 0.123 55.369 55.300 -0.090 0.000 1.380 341 M CB -1.132 31.430 32.600 -0.063 0.000 1.657 341 M HN 0.343 nan 8.290 nan 0.000 0.459 342 G N 0.000 108.757 108.800 -0.072 0.000 5.446 342 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 342 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 342 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 342 G HN 0.000 nan 8.290 nan 0.000 0.925