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 1ut0_1_A DATA FIRST_RESID 18 DATA SEQUENCE ELSEAERKAV QAMWARLYAN SEDVGVAILV RFFVNFPSAK QYFSQFKHME DATA SEQUENCE DPLEMERSPQ LRKHASRVMG ALNTVVENLH DPDKVSSVLA LVGKAHALKH DATA SEQUENCE KVEPVYFKIL SGVILEVVAE EFASDFPPET QRAWAKLRGL IYSHVTAAYK DATA SEQUENCE EVGW 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.583 176.600 -0.029 0.000 1.382 18 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 18 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 19 L N 2.233 123.433 121.223 -0.039 0.000 2.416 19 L HA 0.281 4.621 4.340 0.000 0.000 0.272 19 L C 0.721 177.584 176.870 -0.011 0.000 1.161 19 L CA 0.465 55.288 54.840 -0.028 0.000 0.845 19 L CB 1.092 43.130 42.059 -0.036 0.000 1.119 19 L HN 0.712 nan 8.230 nan 0.000 0.464 20 S N 1.711 117.408 115.700 -0.005 0.000 2.617 20 S HA 0.081 4.552 4.470 0.000 0.000 0.259 20 S C 1.120 175.722 174.600 0.003 0.000 1.301 20 S CA 0.183 58.383 58.200 -0.001 0.000 0.984 20 S CB 0.454 63.654 63.200 -0.000 0.000 0.954 20 S HN 0.743 nan 8.310 nan 0.000 0.572 21 E N 1.011 121.212 120.200 0.002 0.000 2.031 21 E HA -0.163 4.187 4.350 0.000 0.000 0.193 21 E C 2.143 178.745 176.600 0.004 0.000 0.994 21 E CA 1.302 57.702 56.400 -0.000 0.000 0.800 21 E CB -0.785 28.911 29.700 -0.007 0.000 0.752 21 E HN 0.815 nan 8.360 nan 0.000 0.447 22 A N 0.809 123.632 122.820 0.006 0.000 1.940 22 A HA -0.244 4.076 4.320 0.000 0.000 0.219 22 A C 1.959 179.557 177.584 0.023 0.000 1.176 22 A CA 1.840 53.884 52.037 0.012 0.000 0.631 22 A CB -0.568 18.438 19.000 0.010 0.000 0.814 22 A HN 0.409 nan 8.150 nan 0.000 0.446 23 E N -1.006 119.206 120.200 0.021 0.000 2.072 23 E HA -0.166 4.185 4.350 0.000 0.000 0.191 23 E C 2.289 178.913 176.600 0.039 0.000 0.985 23 E CA 1.073 57.492 56.400 0.030 0.000 0.801 23 E CB -0.137 29.573 29.700 0.016 0.000 0.750 23 E HN 0.631 nan 8.360 nan 0.000 0.452 24 R N 1.037 121.553 120.500 0.026 0.000 2.073 24 R HA -0.146 4.194 4.340 0.000 0.000 0.234 24 R C 1.929 178.259 176.300 0.051 0.000 1.134 24 R CA 1.260 57.380 56.100 0.033 0.000 0.952 24 R CB 0.162 30.486 30.300 0.039 0.000 0.850 24 R HN -0.124 nan 8.270 nan 0.000 0.433 25 K N 0.447 120.870 120.400 0.039 0.000 2.097 25 K HA -0.051 4.270 4.320 0.000 0.000 0.206 25 K C 1.916 178.560 176.600 0.074 0.000 1.049 25 K CA 1.511 57.823 56.287 0.043 0.000 0.933 25 K CB -0.549 31.965 32.500 0.022 0.000 0.717 25 K HN 0.324 nan 8.250 nan 0.000 0.442 26 A N 0.620 123.489 122.820 0.082 0.000 1.902 26 A HA -0.116 4.204 4.320 0.000 0.000 0.217 26 A C 2.481 180.175 177.584 0.183 0.000 1.181 26 A CA 1.667 53.773 52.037 0.115 0.000 0.623 26 A CB -0.643 18.418 19.000 0.102 0.000 0.818 26 A HN 0.062 nan 8.150 nan 0.000 0.443 27 V N -0.102 119.930 119.914 0.197 0.000 2.427 27 V HA -0.286 3.834 4.120 0.000 0.000 0.248 27 V C 2.609 178.875 176.094 0.287 0.000 1.051 27 V CA 2.220 64.696 62.300 0.293 0.000 1.048 27 V CB -0.803 31.109 31.823 0.148 0.000 0.666 27 V HN 0.644 nan 8.190 nan 0.000 0.456 28 Q N -0.417 119.493 119.800 0.183 0.000 2.123 28 Q HA -0.064 4.276 4.340 0.000 0.000 0.199 28 Q C 2.402 178.527 176.000 0.208 0.000 0.966 28 Q CA 1.488 57.406 55.803 0.192 0.000 0.845 28 Q CB -0.326 28.486 28.738 0.123 0.000 0.907 28 Q HN 0.667 nan 8.270 nan 0.000 0.439 29 A N 0.751 123.664 122.820 0.155 0.000 1.898 29 A HA -0.203 4.118 4.320 0.000 0.000 0.216 29 A C 2.036 179.683 177.584 0.105 0.000 1.181 29 A CA 1.444 53.549 52.037 0.113 0.000 0.620 29 A CB -0.434 18.619 19.000 0.088 0.000 0.819 29 A HN 0.358 nan 8.150 nan 0.000 0.442 30 M N -0.925 118.763 119.600 0.147 0.000 2.067 30 M HA -0.136 4.344 4.480 0.000 0.000 0.260 30 M C 2.016 178.332 176.300 0.028 0.000 1.069 30 M CA 1.854 57.192 55.300 0.064 0.000 1.117 30 M CB -0.646 32.032 32.600 0.130 0.000 1.334 30 M HN 0.664 nan 8.290 nan 0.000 0.407 31 W N 0.787 122.116 121.300 0.048 0.000 2.350 31 W HA -0.218 4.442 4.660 -0.000 0.000 0.289 31 W C 1.860 178.383 176.519 0.006 0.000 1.215 31 W CA 1.925 59.307 57.345 0.060 0.000 1.236 31 W CB -0.393 29.142 29.460 0.125 0.000 1.130 31 W HN 0.451 nan 8.180 nan 0.000 0.541 32 A N 1.172 124.020 122.820 0.047 0.000 1.908 32 A HA -0.231 4.089 4.320 0.000 0.000 0.218 32 A C 2.031 179.543 177.584 -0.120 0.000 1.181 32 A CA 1.869 53.888 52.037 -0.029 0.000 0.627 32 A CB -0.892 18.135 19.000 0.045 0.000 0.818 32 A HN 0.369 nan 8.150 nan 0.000 0.445 33 R N -0.505 119.898 120.500 -0.162 0.000 2.073 33 R HA -0.055 4.286 4.340 0.000 0.000 0.234 33 R C 2.092 178.169 176.300 -0.373 0.000 1.134 33 R CA 1.396 57.375 56.100 -0.203 0.000 0.952 33 R CB -0.571 29.590 30.300 -0.231 0.000 0.850 33 R HN 0.456 nan 8.270 nan 0.000 0.433 34 L N -0.553 120.267 121.223 -0.672 0.000 1.990 34 L HA -0.254 4.086 4.340 0.000 0.000 0.213 34 L C 2.308 178.904 176.870 -0.457 0.000 1.072 34 L CA 1.761 56.182 54.840 -0.697 0.000 0.755 34 L CB -0.576 41.004 42.059 -0.799 0.000 0.889 34 L HN 0.244 nan 8.230 nan 0.000 0.432 35 Y N 0.183 120.079 120.300 -0.674 0.000 2.516 35 Y HA -0.042 4.508 4.550 0.000 0.000 0.291 35 Y C 2.422 178.170 175.900 -0.254 0.000 1.131 35 Y CA 0.570 58.352 58.100 -0.530 0.000 1.281 35 Y CB -0.148 37.957 38.460 -0.591 0.000 1.013 35 Y HN 0.125 nan 8.280 nan 0.000 0.554 36 A N 0.502 123.258 122.820 -0.107 0.000 2.024 36 A HA -0.189 4.131 4.320 0.000 0.000 0.220 36 A C 0.889 178.410 177.584 -0.105 0.000 1.164 36 A CA 1.700 53.696 52.037 -0.069 0.000 0.643 36 A CB -0.641 18.344 19.000 -0.025 0.000 0.806 36 A HN 0.606 nan 8.150 nan 0.000 0.451 37 N N -0.813 117.808 118.700 -0.132 0.000 2.757 37 N HA 0.139 4.879 4.740 0.000 0.000 0.296 37 N C 0.308 175.687 175.510 -0.217 0.000 1.874 37 N CA 0.545 53.511 53.050 -0.140 0.000 0.885 37 N CB 1.084 39.530 38.487 -0.068 0.000 1.242 37 N HN 0.150 nan 8.380 nan 0.000 0.488 38 S N 1.603 117.070 115.700 -0.389 0.000 2.370 38 S HA -0.204 4.266 4.470 0.000 0.000 0.226 38 S C 1.537 175.962 174.600 -0.292 0.000 1.033 38 S CA 1.402 59.284 58.200 -0.530 0.000 1.011 38 S CB 0.053 62.590 63.200 -1.105 0.000 0.852 38 S HN 0.504 nan 8.310 nan 0.000 0.457 39 E N 0.452 120.514 120.200 -0.229 0.000 2.031 39 E HA -0.169 4.181 4.350 0.000 0.000 0.193 39 E C 1.728 178.273 176.600 -0.092 0.000 0.994 39 E CA 1.529 57.849 56.400 -0.133 0.000 0.800 39 E CB -0.444 29.193 29.700 -0.106 0.000 0.752 39 E HN 0.526 nan 8.360 nan 0.000 0.447 40 D N 0.474 120.821 120.400 -0.088 0.000 2.183 40 D HA -0.073 4.567 4.640 0.000 0.000 0.203 40 D C 2.050 178.322 176.300 -0.045 0.000 0.969 40 D CA 0.438 54.403 54.000 -0.059 0.000 0.842 40 D CB -0.008 40.760 40.800 -0.054 0.000 0.957 40 D HN -0.028 nan 8.370 nan 0.000 0.484 41 V N 0.442 120.322 119.914 -0.057 0.000 2.323 41 V HA -0.070 4.050 4.120 0.000 0.000 0.244 41 V C 2.488 178.571 176.094 -0.018 0.000 1.041 41 V CA 1.915 64.199 62.300 -0.027 0.000 1.025 41 V CB -0.850 30.944 31.823 -0.049 0.000 0.656 41 V HN 0.253 nan 8.190 nan 0.000 0.451 42 G N -0.160 108.618 108.800 -0.037 0.000 2.469 42 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 42 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 42 G C 1.663 176.566 174.900 0.004 0.000 1.150 42 G CA 1.421 46.517 45.100 -0.006 0.000 0.763 42 G HN 0.386 nan 8.290 nan 0.000 0.561 43 V N 1.282 121.191 119.914 -0.008 0.000 2.379 43 V HA -0.047 4.073 4.120 0.000 0.000 0.245 43 V C 3.278 179.377 176.094 0.009 0.000 1.044 43 V CA 1.882 64.181 62.300 -0.002 0.000 1.036 43 V CB -0.673 31.137 31.823 -0.022 0.000 0.664 43 V HN 0.486 nan 8.190 nan 0.000 0.453 44 A N -0.028 122.793 122.820 0.003 0.000 1.898 44 A HA -0.155 4.166 4.320 0.000 0.000 0.216 44 A C 2.188 179.790 177.584 0.030 0.000 1.181 44 A CA 1.742 53.784 52.037 0.009 0.000 0.620 44 A CB -0.520 18.478 19.000 -0.002 0.000 0.819 44 A HN 0.477 nan 8.150 nan 0.000 0.442 45 I N -0.333 120.256 120.570 0.031 0.000 2.163 45 I HA -0.292 3.878 4.170 0.000 0.000 0.243 45 I C 2.408 178.555 176.117 0.051 0.000 1.085 45 I CA 1.374 62.698 61.300 0.039 0.000 1.347 45 I CB -0.279 37.737 38.000 0.027 0.000 1.044 45 I HN 0.304 nan 8.210 nan 0.000 0.408 46 L N -0.383 120.872 121.223 0.053 0.000 2.109 46 L HA -0.152 4.188 4.340 0.000 0.000 0.207 46 L C 2.534 179.502 176.870 0.164 0.000 1.086 46 L CA 0.737 55.628 54.840 0.085 0.000 0.760 46 L CB -0.394 41.774 42.059 0.183 0.000 0.910 46 L HN 0.096 nan 8.230 nan 0.000 0.437 47 V N 0.008 120.003 119.914 0.135 0.000 2.295 47 V HA -0.305 3.815 4.120 0.000 0.000 0.246 47 V C 2.659 178.827 176.094 0.124 0.000 1.049 47 V CA 1.940 64.316 62.300 0.127 0.000 1.024 47 V CB -0.584 31.264 31.823 0.042 0.000 0.648 47 V HN 0.450 nan 8.190 nan 0.000 0.447 48 R N -0.752 119.809 120.500 0.102 0.000 2.081 48 R HA -0.208 4.133 4.340 0.000 0.000 0.235 48 R C 2.236 178.635 176.300 0.164 0.000 1.131 48 R CA 1.939 58.101 56.100 0.103 0.000 0.960 48 R CB -0.443 29.914 30.300 0.095 0.000 0.856 48 R HN 0.454 nan 8.270 nan 0.000 0.436 49 F N 0.457 120.396 119.950 -0.019 0.000 2.069 49 F HA -0.191 4.336 4.527 0.000 0.000 0.298 49 F C 1.465 177.260 175.800 -0.008 0.000 1.113 49 F CA 1.551 59.525 58.000 -0.042 0.000 1.214 49 F CB -0.484 38.321 39.000 -0.326 0.000 0.978 49 F HN -0.034 nan 8.300 nan 0.000 0.474 50 F N -0.413 119.553 119.950 0.026 0.000 2.259 50 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 50 F C 2.369 178.140 175.800 -0.048 0.000 1.088 50 F CA 0.976 58.929 58.000 -0.077 0.000 1.358 50 F CB -1.316 37.699 39.000 0.024 0.000 1.040 50 F HN -0.191 nan 8.300 nan 0.000 0.505 51 V N 0.179 120.166 119.914 0.121 0.000 2.307 51 V HA -0.249 3.871 4.120 0.000 0.000 0.245 51 V C 1.962 178.011 176.094 -0.074 0.000 1.045 51 V CA 1.869 64.187 62.300 0.030 0.000 1.024 51 V CB -0.541 31.292 31.823 0.017 0.000 0.651 51 V HN 0.281 nan 8.190 nan 0.000 0.449 52 N N -0.919 117.692 118.700 -0.148 0.000 2.446 52 N HA 0.054 4.795 4.740 0.000 0.000 0.179 52 N C -0.024 174.906 175.510 -0.967 0.000 1.054 52 N CA 0.630 53.395 53.050 -0.476 0.000 0.905 52 N CB 0.157 38.380 38.487 -0.441 0.000 0.973 52 N HN 0.467 nan 8.380 nan 0.000 0.448 53 F N -0.388 119.517 119.950 -0.074 0.000 2.769 53 F HA 0.369 4.897 4.527 0.001 0.000 0.358 53 F C -1.801 173.964 175.800 -0.059 0.000 1.285 53 F CA -1.951 56.001 58.000 -0.080 0.000 1.199 53 F CB 1.936 40.847 39.000 -0.148 0.000 1.558 53 F HN -0.180 nan 8.300 nan 0.000 0.583 54 P HA -0.195 nan 4.420 nan 0.000 0.219 54 P C 1.786 179.162 177.300 0.126 0.000 1.146 54 P CA 1.681 64.847 63.100 0.111 0.000 0.808 54 P CB 0.090 31.831 31.700 0.069 0.000 0.779 55 S N -0.076 115.722 115.700 0.163 0.000 2.400 55 S HA -0.154 4.316 4.470 0.000 0.000 0.232 55 S C 2.088 176.716 174.600 0.048 0.000 1.025 55 S CA 1.204 59.497 58.200 0.155 0.000 0.993 55 S CB -1.456 61.920 63.200 0.293 0.000 0.808 55 S HN 0.160 nan 8.310 nan 0.000 0.478 56 A N 2.092 124.958 122.820 0.076 0.000 2.067 56 A HA 0.008 4.328 4.320 0.000 0.000 0.219 56 A C 2.146 179.893 177.584 0.271 0.000 1.158 56 A CA 1.192 53.192 52.037 -0.063 0.000 0.661 56 A CB -0.521 18.335 19.000 -0.239 0.000 0.801 56 A HN 0.638 nan 8.150 nan 0.000 0.452 57 K N 0.200 120.722 120.400 0.203 0.000 2.362 57 K HA -0.182 4.138 4.320 0.000 0.000 0.200 57 K C 2.044 178.532 176.600 -0.186 0.000 1.046 57 K CA 1.219 57.483 56.287 -0.037 0.000 0.952 57 K CB -0.178 32.272 32.500 -0.083 0.000 0.753 57 K HN 0.884 nan 8.250 nan 0.000 0.466 58 Q N 0.023 119.660 119.800 -0.271 0.000 2.368 58 Q HA -0.184 4.156 4.340 0.000 0.000 0.210 58 Q C 0.725 176.447 176.000 -0.463 0.000 0.982 58 Q CA 1.491 57.045 55.803 -0.413 0.000 0.884 58 Q CB -0.354 28.085 28.738 -0.498 0.000 0.933 58 Q HN 0.500 nan 8.270 nan 0.000 0.460 59 Y N -0.786 119.383 120.300 -0.218 0.000 2.466 59 Y HA 0.272 4.822 4.550 0.000 0.000 0.272 59 Y C -0.255 175.224 175.900 -0.702 0.000 1.169 59 Y CA -0.561 57.292 58.100 -0.412 0.000 1.285 59 Y CB 0.511 38.682 38.460 -0.481 0.000 1.078 59 Y HN -0.016 nan 8.280 nan 0.000 0.523 60 F N -0.188 119.503 119.950 -0.433 0.000 2.445 60 F HA 0.221 4.749 4.527 0.000 0.000 0.348 60 F C 1.205 176.622 175.800 -0.639 0.000 1.125 60 F CA -1.040 56.546 58.000 -0.690 0.000 0.983 60 F CB 1.448 39.550 39.000 -1.497 0.000 1.198 60 F HN -0.122 nan 8.300 nan 0.000 0.436 61 S N 0.981 116.535 115.700 -0.243 0.000 2.383 61 S HA -0.163 4.307 4.470 0.000 0.000 0.227 61 S C 1.488 176.004 174.600 -0.140 0.000 1.026 61 S CA 0.860 58.953 58.200 -0.179 0.000 0.981 61 S CB -0.108 63.031 63.200 -0.102 0.000 0.818 61 S HN 0.576 nan 8.310 nan 0.000 0.472 62 Q N 0.722 120.477 119.800 -0.075 0.000 2.451 62 Q HA 0.228 4.568 4.340 0.000 0.000 0.206 62 Q C 0.597 176.664 176.000 0.112 0.000 0.947 62 Q CA 0.459 56.285 55.803 0.038 0.000 0.937 62 Q CB -0.284 28.530 28.738 0.127 0.000 1.025 62 Q HN 0.973 nan 8.270 nan 0.000 0.511 63 F N -2.398 117.493 119.950 -0.098 0.000 2.875 63 F HA 0.350 4.877 4.527 -0.000 0.000 0.334 63 F C 0.984 176.668 175.800 -0.195 0.000 1.228 63 F CA -0.786 57.123 58.000 -0.152 0.000 1.094 63 F CB -0.115 38.759 39.000 -0.211 0.000 1.239 63 F HN -0.161 nan 8.300 nan 0.000 0.509 64 K N 0.028 120.218 120.400 -0.350 0.000 2.280 64 K HA -0.077 4.243 4.320 0.000 0.000 0.202 64 K C 0.199 176.616 176.600 -0.304 0.000 1.047 64 K CA 2.051 58.088 56.287 -0.417 0.000 0.942 64 K CB -0.663 31.495 32.500 -0.569 0.000 0.739 64 K HN 0.635 nan 8.250 nan 0.000 0.457 65 H N -0.595 118.462 119.070 -0.021 0.000 2.785 65 H HA 0.277 4.833 4.556 0.000 0.000 0.268 65 H C -0.333 175.008 175.328 0.021 0.000 1.153 65 H CA -0.765 55.282 56.048 -0.002 0.000 1.111 65 H CB 0.577 30.334 29.762 -0.008 0.000 1.633 65 H HN 0.081 nan 8.280 nan 0.000 0.576 66 M N 1.571 121.249 119.600 0.131 0.000 2.217 66 M HA 0.042 4.522 4.480 0.000 0.000 0.354 66 M C 0.243 176.590 176.300 0.078 0.000 1.225 66 M CA 0.392 55.752 55.300 0.100 0.000 1.137 66 M CB 0.782 33.445 32.600 0.104 0.000 1.576 66 M HN 0.194 nan 8.290 nan 0.000 0.461 67 E N 1.552 121.782 120.200 0.050 0.000 2.414 67 E HA 0.052 4.402 4.350 0.000 0.000 0.208 67 E C -0.511 176.099 176.600 0.017 0.000 0.820 67 E CA 0.105 56.527 56.400 0.037 0.000 1.143 67 E CB 0.252 29.971 29.700 0.031 0.000 1.150 67 E HN 0.692 nan 8.360 nan 0.000 0.540 68 D N 3.435 123.840 120.400 0.008 0.000 2.382 68 D HA -0.004 4.636 4.640 0.000 0.000 0.259 68 D C -1.484 174.807 176.300 -0.016 0.000 1.224 68 D CA -1.689 52.309 54.000 -0.004 0.000 0.894 68 D CB 1.302 42.099 40.800 -0.006 0.000 1.127 68 D HN -0.092 nan 8.370 nan 0.000 0.487 69 P HA -0.113 nan 4.420 nan 0.000 0.226 69 P C 1.484 178.764 177.300 -0.033 0.000 1.153 69 P CA 0.261 63.349 63.100 -0.020 0.000 0.777 69 P CB 0.504 32.199 31.700 -0.009 0.000 0.794 70 L N 0.222 121.427 121.223 -0.030 0.000 2.131 70 L HA -0.004 4.336 4.340 0.000 0.000 0.206 70 L C 2.389 179.234 176.870 -0.043 0.000 1.087 70 L CA 1.625 56.446 54.840 -0.032 0.000 0.767 70 L CB -1.560 40.484 42.059 -0.024 0.000 0.917 70 L HN 0.079 nan 8.230 nan 0.000 0.441 71 E N -0.489 119.685 120.200 -0.043 0.000 2.106 71 E HA -0.186 4.164 4.350 0.000 0.000 0.192 71 E C 2.274 178.815 176.600 -0.098 0.000 0.984 71 E CA 0.942 57.311 56.400 -0.052 0.000 0.806 71 E CB -0.034 29.645 29.700 -0.034 0.000 0.750 71 E HN 0.437 nan 8.360 nan 0.000 0.458 72 M N 0.482 120.007 119.600 -0.125 0.000 2.086 72 M HA -0.185 4.295 4.480 0.000 0.000 0.261 72 M C 2.356 178.540 176.300 -0.194 0.000 1.067 72 M CA 1.368 56.527 55.300 -0.235 0.000 1.116 72 M CB -0.206 32.274 32.600 -0.199 0.000 1.348 72 M HN 0.054 nan 8.290 nan 0.000 0.407 73 E N 0.532 120.667 120.200 -0.109 0.000 2.118 73 E HA -0.193 4.157 4.350 0.000 0.000 0.195 73 E C 1.725 178.280 176.600 -0.075 0.000 0.992 73 E CA 1.155 57.508 56.400 -0.078 0.000 0.804 73 E CB 0.161 29.830 29.700 -0.051 0.000 0.741 73 E HN 0.436 nan 8.360 nan 0.000 0.458 74 R N 0.122 120.579 120.500 -0.072 0.000 2.317 74 R HA 0.117 4.457 4.340 0.000 0.000 0.208 74 R C 0.587 176.851 176.300 -0.060 0.000 0.914 74 R CA -0.088 55.979 56.100 -0.054 0.000 1.060 74 R CB 0.416 30.693 30.300 -0.039 0.000 1.015 74 R HN -0.097 nan 8.270 nan 0.000 0.498 75 S N 1.789 117.428 115.700 -0.102 0.000 2.465 75 S HA 0.107 4.577 4.470 0.000 0.000 0.280 75 S C -1.652 172.918 174.600 -0.050 0.000 1.232 75 S CA -1.600 56.542 58.200 -0.097 0.000 1.066 75 S CB 0.908 63.971 63.200 -0.228 0.000 0.929 75 S HN -0.066 nan 8.310 nan 0.000 0.494 76 P HA -0.178 nan 4.420 nan 0.000 0.215 76 P C 1.419 178.761 177.300 0.070 0.000 1.157 76 P CA 1.120 64.239 63.100 0.031 0.000 0.874 76 P CB 0.072 31.797 31.700 0.041 0.000 0.790 77 Q N -0.892 118.978 119.800 0.116 0.000 2.172 77 Q HA -0.117 4.224 4.340 0.000 0.000 0.200 77 Q C 1.949 178.098 176.000 0.247 0.000 0.964 77 Q CA 0.802 56.733 55.803 0.213 0.000 0.855 77 Q CB -0.511 28.401 28.738 0.289 0.000 0.918 77 Q HN 0.133 nan 8.270 nan 0.000 0.444 78 L N 0.773 122.028 121.223 0.053 0.000 2.027 78 L HA -0.138 4.202 4.340 0.000 0.000 0.206 78 L C 1.982 178.866 176.870 0.024 0.000 1.074 78 L CA 1.768 56.525 54.840 -0.139 0.000 0.745 78 L CB -0.504 41.197 42.059 -0.597 0.000 0.898 78 L HN 0.268 nan 8.230 nan 0.000 0.433 79 R N -0.272 120.231 120.500 0.005 0.000 2.148 79 R HA -0.141 4.199 4.340 0.000 0.000 0.227 79 R C 2.282 178.620 176.300 0.063 0.000 1.103 79 R CA 0.878 56.990 56.100 0.020 0.000 0.983 79 R CB -0.109 30.190 30.300 -0.003 0.000 0.874 79 R HN 0.374 nan 8.270 nan 0.000 0.451 80 K N 0.429 120.894 120.400 0.108 0.000 2.007 80 K HA -0.176 4.144 4.320 0.000 0.000 0.206 80 K C 1.961 178.672 176.600 0.185 0.000 1.047 80 K CA 1.322 57.689 56.287 0.134 0.000 0.937 80 K CB -0.210 32.380 32.500 0.151 0.000 0.718 80 K HN 0.307 nan 8.250 nan 0.000 0.438 81 H N 0.211 119.383 119.070 0.170 0.000 2.387 81 H HA -0.076 4.480 4.556 0.000 0.000 0.299 81 H C 1.729 177.157 175.328 0.166 0.000 1.090 81 H CA 1.392 57.574 56.048 0.223 0.000 1.332 81 H CB 0.207 30.189 29.762 0.366 0.000 1.386 81 H HN 0.342 nan 8.280 nan 0.000 0.516 82 A N 0.146 123.013 122.820 0.078 0.000 1.892 82 A HA -0.211 4.109 4.320 0.000 0.000 0.218 82 A C 2.746 180.323 177.584 -0.011 0.000 1.188 82 A CA 2.013 54.052 52.037 0.003 0.000 0.631 82 A CB -1.089 17.928 19.000 0.029 0.000 0.822 82 A HN 0.480 nan 8.150 nan 0.000 0.447 83 S N -1.327 114.384 115.700 0.019 0.000 2.382 83 S HA -0.135 4.335 4.470 0.000 0.000 0.228 83 S C 2.184 176.816 174.600 0.053 0.000 1.027 83 S CA 1.126 59.343 58.200 0.029 0.000 0.991 83 S CB -0.306 62.916 63.200 0.037 0.000 0.823 83 S HN 0.520 nan 8.310 nan 0.000 0.469 84 R N 0.504 121.025 120.500 0.035 0.000 2.119 84 R HA 0.122 4.462 4.340 0.000 0.000 0.222 84 R C 2.219 178.531 176.300 0.020 0.000 1.088 84 R CA 0.721 56.852 56.100 0.052 0.000 0.984 84 R CB -1.171 29.181 30.300 0.087 0.000 0.884 84 R HN 0.367 nan 8.270 nan 0.000 0.447 85 V N 1.376 121.231 119.914 -0.098 0.000 2.270 85 V HA -0.236 3.884 4.120 0.000 0.000 0.245 85 V C 2.496 178.646 176.094 0.094 0.000 1.043 85 V CA 1.497 63.756 62.300 -0.069 0.000 1.014 85 V CB -0.372 31.340 31.823 -0.186 0.000 0.645 85 V HN 0.150 nan 8.190 nan 0.000 0.447 86 M N 0.465 120.159 119.600 0.156 0.000 2.149 86 M HA -0.126 4.354 4.480 0.000 0.000 0.261 86 M C 2.252 178.841 176.300 0.482 0.000 1.064 86 M CA 2.152 57.675 55.300 0.371 0.000 1.102 86 M CB -1.862 30.879 32.600 0.235 0.000 1.369 86 M HN 0.462 nan 8.290 nan 0.000 0.408 87 G N -0.531 108.450 108.800 0.303 0.000 2.394 87 G HA2 0.035 3.995 3.960 0.000 0.000 0.215 87 G HA3 0.035 3.995 3.960 0.000 0.000 0.215 87 G C 1.680 176.677 174.900 0.161 0.000 1.165 87 G CA 0.970 46.236 45.100 0.277 0.000 0.784 87 G HN 0.538 nan 8.290 nan 0.000 0.535 88 A N 0.707 123.594 122.820 0.112 0.000 1.898 88 A HA 0.127 4.447 4.320 0.000 0.000 0.216 88 A C 2.420 179.982 177.584 -0.035 0.000 1.181 88 A CA 1.104 53.169 52.037 0.045 0.000 0.620 88 A CB -0.445 18.595 19.000 0.066 0.000 0.819 88 A HN 0.328 nan 8.150 nan 0.000 0.442 89 L N -0.398 120.805 121.223 -0.032 0.000 2.042 89 L HA -0.252 4.088 4.340 0.000 0.000 0.210 89 L C 2.556 179.142 176.870 -0.473 0.000 1.076 89 L CA 1.907 56.592 54.840 -0.259 0.000 0.749 89 L CB -0.693 41.246 42.059 -0.199 0.000 0.893 89 L HN 0.570 nan 8.230 nan 0.000 0.432 90 N N -0.489 118.146 118.700 -0.107 0.000 2.166 90 N HA -0.175 4.565 4.740 0.000 0.000 0.186 90 N C 1.667 177.036 175.510 -0.235 0.000 1.019 90 N CA 1.939 54.910 53.050 -0.130 0.000 0.856 90 N CB -0.011 38.482 38.487 0.009 0.000 0.993 90 N HN 0.121 nan 8.380 nan 0.000 0.426 91 T N -0.526 113.941 114.554 -0.144 0.000 2.746 91 T HA -0.079 4.271 4.350 0.000 0.000 0.267 91 T C 1.897 176.470 174.700 -0.211 0.000 1.039 91 T CA 1.299 63.317 62.100 -0.136 0.000 1.142 91 T CB -0.369 68.456 68.868 -0.072 0.000 0.866 91 T HN 0.030 nan 8.240 nan 0.000 0.444 92 V N 1.123 120.879 119.914 -0.263 0.000 2.295 92 V HA -0.149 3.972 4.120 0.000 0.000 0.246 92 V C 2.637 178.511 176.094 -0.366 0.000 1.049 92 V CA 1.404 63.521 62.300 -0.305 0.000 1.024 92 V CB -0.683 30.946 31.823 -0.323 0.000 0.648 92 V HN 0.306 nan 8.190 nan 0.000 0.447 93 V N -0.304 119.310 119.914 -0.500 0.000 2.270 93 V HA -0.187 3.934 4.120 0.000 0.000 0.245 93 V C 2.590 178.515 176.094 -0.283 0.000 1.043 93 V CA 1.802 63.807 62.300 -0.491 0.000 1.014 93 V CB -0.694 30.605 31.823 -0.874 0.000 0.645 93 V HN 0.507 nan 8.190 nan 0.000 0.447 94 E N 0.711 120.765 120.200 -0.244 0.000 2.209 94 E HA -0.172 4.178 4.350 0.000 0.000 0.196 94 E C 1.241 177.703 176.600 -0.231 0.000 0.993 94 E CA 1.215 57.553 56.400 -0.104 0.000 0.819 94 E CB -0.523 29.132 29.700 -0.076 0.000 0.745 94 E HN 0.726 nan 8.360 nan 0.000 0.477 95 N N -0.144 118.343 118.700 -0.355 0.000 2.380 95 N HA 0.180 4.920 4.740 0.000 0.000 0.255 95 N C 0.845 176.053 175.510 -0.504 0.000 1.158 95 N CA -0.098 52.637 53.050 -0.525 0.000 0.878 95 N CB 0.405 38.711 38.487 -0.300 0.000 1.138 95 N HN -0.012 nan 8.380 nan 0.000 0.509 96 L N -0.134 120.828 121.223 -0.436 0.000 2.376 96 L HA -0.085 4.256 4.340 0.000 0.000 0.219 96 L C 1.359 178.152 176.870 -0.129 0.000 1.133 96 L CA 1.081 55.786 54.840 -0.224 0.000 0.816 96 L CB -0.288 41.702 42.059 -0.116 0.000 0.933 96 L HN 0.498 nan 8.230 nan 0.000 0.449 97 H N -3.142 115.888 119.070 -0.067 0.000 2.547 97 H HA 0.023 4.579 4.556 0.000 0.000 0.272 97 H C 0.402 175.704 175.328 -0.043 0.000 0.989 97 H CA 0.133 56.153 56.048 -0.047 0.000 1.214 97 H CB -0.078 29.663 29.762 -0.036 0.000 1.389 97 H HN 0.060 nan 8.280 nan 0.000 0.577 98 D N 1.377 121.681 120.400 -0.160 0.000 2.460 98 D HA 0.099 4.739 4.640 0.000 0.000 0.268 98 D C -1.704 174.532 176.300 -0.107 0.000 1.153 98 D CA -2.882 51.054 54.000 -0.107 0.000 0.929 98 D CB 0.990 41.714 40.800 -0.128 0.000 1.015 98 D HN 0.071 nan 8.370 nan 0.000 0.502 99 P HA -0.068 nan 4.420 nan 0.000 0.225 99 P C 0.434 177.708 177.300 -0.044 0.000 1.148 99 P CA 0.686 63.747 63.100 -0.065 0.000 0.779 99 P CB 0.667 32.347 31.700 -0.033 0.000 0.780 100 D N -0.374 120.003 120.400 -0.038 0.000 2.162 100 D HA -0.094 4.546 4.640 0.000 0.000 0.203 100 D C 2.049 178.326 176.300 -0.039 0.000 0.967 100 D CA 0.867 54.852 54.000 -0.026 0.000 0.840 100 D CB -0.320 40.467 40.800 -0.022 0.000 0.972 100 D HN -0.034 nan 8.370 nan 0.000 0.482 101 K N 0.880 121.241 120.400 -0.064 0.000 2.026 101 K HA -0.092 4.228 4.320 0.000 0.000 0.208 101 K C 2.196 178.740 176.600 -0.094 0.000 1.048 101 K CA 0.857 57.097 56.287 -0.078 0.000 0.929 101 K CB -0.515 31.922 32.500 -0.105 0.000 0.713 101 K HN 0.249 nan 8.250 nan 0.000 0.439 102 V N -1.373 118.465 119.914 -0.126 0.000 2.407 102 V HA -0.155 3.965 4.120 0.000 0.000 0.248 102 V C 2.278 178.299 176.094 -0.122 0.000 1.055 102 V CA 2.209 64.407 62.300 -0.169 0.000 1.049 102 V CB -0.643 31.034 31.823 -0.243 0.000 0.662 102 V HN 0.100 nan 8.190 nan 0.000 0.455 103 S N 0.205 115.885 115.700 -0.034 0.000 2.353 103 S HA -0.223 4.247 4.470 0.000 0.000 0.222 103 S C 2.232 176.858 174.600 0.043 0.000 1.035 103 S CA 2.045 60.305 58.200 0.100 0.000 1.025 103 S CB -0.618 62.649 63.200 0.112 0.000 0.902 103 S HN 0.835 nan 8.310 nan 0.000 0.440 104 S N 0.546 116.245 115.700 -0.001 0.000 2.359 104 S HA -0.135 4.335 4.470 0.000 0.000 0.222 104 S C 1.897 176.491 174.600 -0.010 0.000 1.038 104 S CA 1.867 60.062 58.200 -0.009 0.000 1.051 104 S CB -0.608 62.580 63.200 -0.021 0.000 0.944 104 S HN 0.333 nan 8.310 nan 0.000 0.433 105 V N 1.890 121.788 119.914 -0.027 0.000 2.295 105 V HA -0.140 3.980 4.120 0.000 0.000 0.246 105 V C 2.386 178.474 176.094 -0.009 0.000 1.049 105 V CA 1.931 64.217 62.300 -0.023 0.000 1.024 105 V CB -0.690 31.102 31.823 -0.052 0.000 0.648 105 V HN 0.483 nan 8.190 nan 0.000 0.447 106 L N -0.332 120.878 121.223 -0.022 0.000 2.313 106 L HA -0.018 4.322 4.340 0.000 0.000 0.214 106 L C 2.625 179.498 176.870 0.005 0.000 1.119 106 L CA 0.925 55.755 54.840 -0.017 0.000 0.809 106 L CB -0.674 41.358 42.059 -0.046 0.000 0.933 106 L HN 0.348 nan 8.230 nan 0.000 0.449 107 A N 0.241 123.072 122.820 0.018 0.000 1.841 107 A HA -0.179 4.141 4.320 0.000 0.000 0.214 107 A C 2.135 179.720 177.584 0.001 0.000 1.195 107 A CA 1.215 53.252 52.037 -0.001 0.000 0.611 107 A CB -0.625 18.371 19.000 -0.006 0.000 0.835 107 A HN 0.202 nan 8.150 nan 0.000 0.443 108 L N -0.034 121.197 121.223 0.013 0.000 2.013 108 L HA -0.165 4.175 4.340 0.000 0.000 0.212 108 L C 2.706 179.616 176.870 0.067 0.000 1.073 108 L CA 1.681 56.535 54.840 0.023 0.000 0.753 108 L CB -1.308 40.767 42.059 0.026 0.000 0.890 108 L HN 0.238 nan 8.230 nan 0.000 0.432 109 V N -0.209 119.769 119.914 0.107 0.000 2.255 109 V HA -0.243 3.877 4.120 0.000 0.000 0.247 109 V C 2.634 178.875 176.094 0.245 0.000 1.051 109 V CA 1.877 64.321 62.300 0.239 0.000 1.018 109 V CB -1.413 30.530 31.823 0.200 0.000 0.641 109 V HN 0.566 nan 8.190 nan 0.000 0.445 110 G N -0.578 108.260 108.800 0.063 0.000 2.476 110 G HA2 -0.373 3.587 3.960 0.000 0.000 0.218 110 G HA3 -0.373 3.587 3.960 0.000 0.000 0.218 110 G C 1.661 176.535 174.900 -0.044 0.000 1.164 110 G CA 1.419 46.519 45.100 0.000 0.000 0.768 110 G HN 0.481 nan 8.290 nan 0.000 0.560 111 K N 0.369 120.725 120.400 -0.074 0.000 2.026 111 K HA 0.097 4.417 4.320 0.000 0.000 0.208 111 K C 2.882 179.383 176.600 -0.165 0.000 1.048 111 K CA 1.296 57.490 56.287 -0.154 0.000 0.929 111 K CB -0.350 32.095 32.500 -0.091 0.000 0.713 111 K HN 0.222 nan 8.250 nan 0.000 0.439 112 A N 0.048 122.827 122.820 -0.069 0.000 1.902 112 A HA -0.197 4.123 4.320 0.000 0.000 0.217 112 A C 1.729 179.141 177.584 -0.286 0.000 1.181 112 A CA 1.875 53.808 52.037 -0.175 0.000 0.623 112 A CB -0.840 18.104 19.000 -0.095 0.000 0.818 112 A HN 0.447 nan 8.150 nan 0.000 0.443 113 H N -0.936 118.127 119.070 -0.012 0.000 2.470 113 H HA 0.245 4.801 4.556 0.000 0.000 0.289 113 H C 2.317 177.593 175.328 -0.086 0.000 1.033 113 H CA 1.080 57.213 56.048 0.142 0.000 1.331 113 H CB 0.013 30.079 29.762 0.506 0.000 1.414 113 H HN 0.525 nan 8.280 nan 0.000 0.545 114 A N 0.049 122.627 122.820 -0.403 0.000 1.929 114 A HA -0.011 4.309 4.320 0.000 0.000 0.216 114 A C 2.044 179.527 177.584 -0.169 0.000 1.176 114 A CA 1.026 52.577 52.037 -0.809 0.000 0.628 114 A CB -0.169 17.987 19.000 -1.407 0.000 0.816 114 A HN 0.328 nan 8.150 nan 0.000 0.444 115 L N -1.790 119.331 121.223 -0.171 0.000 2.347 115 L HA 0.067 4.407 4.340 0.000 0.000 0.196 115 L C 2.435 179.242 176.870 -0.105 0.000 1.072 115 L CA 0.696 55.483 54.840 -0.090 0.000 0.817 115 L CB -0.288 41.701 42.059 -0.116 0.000 1.029 115 L HN 0.264 nan 8.230 nan 0.000 0.478 116 K N -0.664 119.590 120.400 -0.245 0.000 2.029 116 K HA -0.031 4.289 4.320 0.000 0.000 0.205 116 K C 1.983 178.458 176.600 -0.208 0.000 1.042 116 K CA 0.843 56.956 56.287 -0.291 0.000 0.949 116 K CB -0.069 32.121 32.500 -0.516 0.000 0.740 116 K HN 0.261 nan 8.250 nan 0.000 0.442 117 H N 1.074 120.071 119.070 -0.121 0.000 2.535 117 H HA 0.138 4.694 4.556 0.000 0.000 0.273 117 H C 0.064 175.343 175.328 -0.081 0.000 0.983 117 H CA 0.469 56.421 56.048 -0.161 0.000 1.238 117 H CB 0.037 29.616 29.762 -0.305 0.000 1.412 117 H HN 0.120 nan 8.280 nan 0.000 0.562 118 K N 0.408 120.868 120.400 0.100 0.000 3.148 118 K HA -0.123 4.197 4.320 0.000 0.000 0.267 118 K C -0.721 175.996 176.600 0.195 0.000 0.996 118 K CA 0.142 56.592 56.287 0.271 0.000 0.737 118 K CB -1.510 31.182 32.500 0.321 0.000 1.308 118 K HN 0.004 nan 8.250 nan 0.000 0.470 119 V N 1.466 121.337 119.914 -0.072 0.000 2.432 119 V HA 0.048 4.168 4.120 0.000 0.000 0.271 119 V C 0.909 177.045 176.094 0.070 0.000 1.046 119 V CA -0.341 61.745 62.300 -0.356 0.000 0.945 119 V CB 1.328 32.936 31.823 -0.358 0.000 0.992 119 V HN 0.242 nan 8.190 nan 0.000 0.471 120 E N 7.702 128.115 120.200 0.356 0.000 2.652 120 E HA -0.036 4.314 4.350 0.000 0.000 0.255 120 E C -1.319 175.342 176.600 0.101 0.000 0.952 120 E CA -0.717 55.875 56.400 0.320 0.000 0.947 120 E CB 0.755 30.787 29.700 0.553 0.000 0.912 120 E HN 0.489 nan 8.360 nan 0.000 0.489 121 P HA -0.160 nan 4.420 nan 0.000 0.220 121 P C 1.355 178.692 177.300 0.062 0.000 1.148 121 P CA 0.596 63.406 63.100 -0.483 0.000 0.803 121 P CB 0.193 31.225 31.700 -1.113 0.000 0.782 122 V N -0.758 119.178 119.914 0.037 0.000 2.568 122 V HA -0.253 3.867 4.120 0.000 0.000 0.253 122 V C 2.076 178.136 176.094 -0.056 0.000 1.072 122 V CA 1.712 64.014 62.300 0.002 0.000 1.084 122 V CB -1.450 30.312 31.823 -0.101 0.000 0.676 122 V HN -0.031 nan 8.190 nan 0.000 0.469 123 Y N -0.977 119.376 120.300 0.090 0.000 2.403 123 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 123 Y C 2.025 177.886 175.900 -0.065 0.000 1.143 123 Y CA 1.886 60.028 58.100 0.070 0.000 1.257 123 Y CB -0.616 37.949 38.460 0.175 0.000 0.984 123 Y HN 0.325 nan 8.280 nan 0.000 0.550 124 F N 0.162 120.131 119.950 0.031 0.000 2.186 124 F HA -0.151 4.376 4.527 0.000 0.000 0.299 124 F C 2.423 178.096 175.800 -0.211 0.000 1.090 124 F CA 1.520 59.479 58.000 -0.068 0.000 1.307 124 F CB -0.288 38.721 39.000 0.016 0.000 1.019 124 F HN -0.091 nan 8.300 nan 0.000 0.489 125 K N 1.077 121.351 120.400 -0.210 0.000 2.025 125 K HA -0.161 4.160 4.320 0.000 0.000 0.207 125 K C 1.991 178.427 176.600 -0.274 0.000 1.049 125 K CA 1.624 57.616 56.287 -0.492 0.000 0.933 125 K CB -0.349 31.697 32.500 -0.756 0.000 0.714 125 K HN 0.216 nan 8.250 nan 0.000 0.438 126 I N 1.172 121.602 120.570 -0.234 0.000 2.127 126 I HA -0.294 3.876 4.170 0.000 0.000 0.241 126 I C 2.410 178.433 176.117 -0.157 0.000 1.075 126 I CA 0.814 61.953 61.300 -0.269 0.000 1.334 126 I CB -0.379 37.369 38.000 -0.421 0.000 1.040 126 I HN 0.240 nan 8.210 nan 0.000 0.405 127 L N 0.411 121.498 121.223 -0.226 0.000 2.042 127 L HA -0.214 4.126 4.340 0.000 0.000 0.210 127 L C 2.548 179.284 176.870 -0.223 0.000 1.076 127 L CA 1.890 56.420 54.840 -0.517 0.000 0.749 127 L CB -0.679 40.855 42.059 -0.874 0.000 0.893 127 L HN 0.083 nan 8.230 nan 0.000 0.432 128 S N -0.327 115.289 115.700 -0.140 0.000 2.399 128 S HA -0.102 4.368 4.470 0.000 0.000 0.231 128 S C 1.863 176.483 174.600 0.032 0.000 1.022 128 S CA 1.001 59.179 58.200 -0.036 0.000 0.983 128 S CB -0.817 62.351 63.200 -0.055 0.000 0.803 128 S HN 0.729 nan 8.310 nan 0.000 0.480 129 G N 1.014 109.812 108.800 -0.004 0.000 2.408 129 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 129 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 129 G C 1.418 176.378 174.900 0.101 0.000 1.150 129 G CA 0.895 46.026 45.100 0.053 0.000 0.776 129 G HN 0.436 nan 8.290 nan 0.000 0.542 130 V N 1.142 121.117 119.914 0.103 0.000 2.358 130 V HA -0.119 4.001 4.120 0.000 0.000 0.246 130 V C 2.760 178.911 176.094 0.095 0.000 1.047 130 V CA 1.307 63.689 62.300 0.138 0.000 1.035 130 V CB -0.377 31.564 31.823 0.196 0.000 0.658 130 V HN 0.380 nan 8.190 nan 0.000 0.452 131 I N -0.347 120.273 120.570 0.083 0.000 2.208 131 I HA -0.273 3.897 4.170 0.000 0.000 0.245 131 I C 2.419 178.622 176.117 0.145 0.000 1.097 131 I CA 1.498 62.879 61.300 0.135 0.000 1.363 131 I CB -0.374 37.751 38.000 0.208 0.000 1.051 131 I HN 0.329 nan 8.210 nan 0.000 0.413 132 L N 0.934 122.267 121.223 0.183 0.000 2.017 132 L HA -0.224 4.116 4.340 0.000 0.000 0.208 132 L C 2.414 179.312 176.870 0.046 0.000 1.073 132 L CA 1.953 56.885 54.840 0.153 0.000 0.745 132 L CB -0.843 41.358 42.059 0.237 0.000 0.894 132 L HN 0.249 nan 8.230 nan 0.000 0.432 133 E N -0.924 119.319 120.200 0.073 0.000 2.058 133 E HA -0.214 4.136 4.350 0.000 0.000 0.194 133 E C 2.030 178.630 176.600 0.001 0.000 0.997 133 E CA 2.007 58.437 56.400 0.050 0.000 0.801 133 E CB -0.063 29.684 29.700 0.078 0.000 0.746 133 E HN 0.413 nan 8.360 nan 0.000 0.450 134 V N 0.267 120.184 119.914 0.005 0.000 2.358 134 V HA -0.216 3.904 4.120 0.000 0.000 0.246 134 V C 2.379 178.442 176.094 -0.053 0.000 1.047 134 V CA 1.314 63.608 62.300 -0.010 0.000 1.035 134 V CB -0.181 31.656 31.823 0.023 0.000 0.658 134 V HN 0.210 nan 8.190 nan 0.000 0.452 135 V N 0.417 120.242 119.914 -0.148 0.000 2.295 135 V HA -0.255 3.865 4.120 0.000 0.000 0.246 135 V C 2.724 178.537 176.094 -0.469 0.000 1.049 135 V CA 2.047 64.140 62.300 -0.345 0.000 1.024 135 V CB -1.087 30.258 31.823 -0.797 0.000 0.648 135 V HN 0.560 nan 8.190 nan 0.000 0.447 136 A N -0.644 121.915 122.820 -0.435 0.000 1.972 136 A HA -0.246 4.074 4.320 0.000 0.000 0.219 136 A C 2.168 179.687 177.584 -0.110 0.000 1.169 136 A CA 1.959 53.852 52.037 -0.240 0.000 0.635 136 A CB -0.389 18.636 19.000 0.041 0.000 0.810 136 A HN 0.655 nan 8.150 nan 0.000 0.446 137 E N -0.811 119.327 120.200 -0.103 0.000 2.051 137 E HA -0.103 4.247 4.350 0.000 0.000 0.189 137 E C 1.929 178.424 176.600 -0.175 0.000 0.979 137 E CA 0.946 57.288 56.400 -0.097 0.000 0.803 137 E CB -0.080 29.574 29.700 -0.077 0.000 0.761 137 E HN 0.583 nan 8.360 nan 0.000 0.451 138 E N -0.498 119.560 120.200 -0.237 0.000 2.299 138 E HA -0.027 4.323 4.350 0.000 0.000 0.193 138 E C 0.115 176.137 176.600 -0.963 0.000 0.998 138 E CA 0.586 56.643 56.400 -0.572 0.000 0.851 138 E CB 0.400 29.751 29.700 -0.582 0.000 0.795 138 E HN 0.196 nan 8.360 nan 0.000 0.492 139 F N -1.047 118.775 119.950 -0.214 0.000 2.733 139 F HA 0.351 4.878 4.527 0.000 0.000 0.380 139 F C 1.112 176.819 175.800 -0.154 0.000 1.324 139 F CA -0.350 57.531 58.000 -0.199 0.000 1.178 139 F CB 0.352 39.188 39.000 -0.274 0.000 1.093 139 F HN -0.119 nan 8.300 nan 0.000 0.512 140 A N -0.128 122.683 122.820 -0.014 0.000 1.858 140 A HA -0.145 4.175 4.320 0.000 0.000 0.216 140 A C 2.275 179.925 177.584 0.110 0.000 1.190 140 A CA 2.164 54.240 52.037 0.065 0.000 0.617 140 A CB -0.826 18.187 19.000 0.022 0.000 0.827 140 A HN 0.290 nan 8.150 nan 0.000 0.443 141 S N 0.156 115.890 115.700 0.057 0.000 2.520 141 S HA -0.096 4.374 4.470 0.000 0.000 0.249 141 S C 0.365 175.020 174.600 0.092 0.000 0.983 141 S CA 1.231 59.467 58.200 0.060 0.000 0.958 141 S CB -0.241 62.974 63.200 0.026 0.000 0.750 141 S HN 0.550 nan 8.310 nan 0.000 0.527 142 D N -0.344 120.137 120.400 0.136 0.000 2.593 142 D HA 0.258 4.898 4.640 0.000 0.000 0.241 142 D C -0.653 175.797 176.300 0.249 0.000 1.257 142 D CA -0.095 53.999 54.000 0.157 0.000 0.828 142 D CB 0.119 41.009 40.800 0.150 0.000 1.049 142 D HN 0.351 nan 8.370 nan 0.000 0.490 143 F N 2.333 122.293 119.950 0.016 0.000 2.564 143 F HA 0.248 4.775 4.527 -0.000 0.000 0.329 143 F C -2.316 173.488 175.800 0.007 0.000 1.458 143 F CA -1.939 56.059 58.000 -0.002 0.000 1.117 143 F CB 1.560 40.548 39.000 -0.020 0.000 1.383 143 F HN -0.210 nan 8.300 nan 0.000 0.571 144 P HA 0.160 nan 4.420 nan 0.000 0.272 144 P C -2.372 174.811 177.300 -0.194 0.000 1.240 144 P CA -1.057 62.002 63.100 -0.070 0.000 0.791 144 P CB 0.526 32.214 31.700 -0.020 0.000 0.978 145 P HA -0.212 nan 4.420 nan 0.000 0.216 145 P C 1.310 178.533 177.300 -0.129 0.000 1.150 145 P CA 1.794 64.802 63.100 -0.153 0.000 0.843 145 P CB -0.184 31.467 31.700 -0.082 0.000 0.787 146 E N -1.229 118.922 120.200 -0.081 0.000 2.077 146 E HA -0.142 4.208 4.350 0.000 0.000 0.193 146 E C 1.746 178.321 176.600 -0.040 0.000 0.989 146 E CA 1.460 57.834 56.400 -0.044 0.000 0.800 146 E CB -1.292 28.398 29.700 -0.017 0.000 0.746 146 E HN 0.218 nan 8.360 nan 0.000 0.452 147 T N 1.088 115.600 114.554 -0.070 0.000 2.812 147 T HA -0.126 4.224 4.350 0.000 0.000 0.264 147 T C 1.889 176.516 174.700 -0.122 0.000 1.042 147 T CA 1.173 63.258 62.100 -0.026 0.000 1.140 147 T CB -0.133 68.754 68.868 0.031 0.000 0.870 147 T HN 0.176 nan 8.240 nan 0.000 0.445 148 Q N 0.585 120.090 119.800 -0.493 0.000 2.061 148 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 148 Q C 2.502 178.451 176.000 -0.085 0.000 0.984 148 Q CA 1.441 56.914 55.803 -0.550 0.000 0.846 148 Q CB -0.160 28.205 28.738 -0.622 0.000 0.902 148 Q HN 0.370 nan 8.270 nan 0.000 0.421 149 R N 0.271 120.731 120.500 -0.067 0.000 2.073 149 R HA -0.144 4.196 4.340 0.000 0.000 0.234 149 R C 2.197 178.526 176.300 0.048 0.000 1.134 149 R CA 1.251 57.351 56.100 0.000 0.000 0.952 149 R CB -0.292 29.999 30.300 -0.015 0.000 0.850 149 R HN 0.249 nan 8.270 nan 0.000 0.433 150 A N 1.089 123.948 122.820 0.065 0.000 1.883 150 A HA -0.232 4.088 4.320 0.000 0.000 0.217 150 A C 2.070 179.731 177.584 0.128 0.000 1.186 150 A CA 1.348 53.437 52.037 0.087 0.000 0.624 150 A CB -1.360 17.703 19.000 0.106 0.000 0.822 150 A HN 0.745 nan 8.150 nan 0.000 0.444 151 W N 0.570 121.897 121.300 0.044 0.000 2.342 151 W HA -0.177 4.484 4.660 0.000 0.000 0.297 151 W C 2.347 178.903 176.519 0.061 0.000 1.213 151 W CA 1.956 59.357 57.345 0.094 0.000 1.251 151 W CB -0.216 29.391 29.460 0.246 0.000 1.136 151 W HN 0.447 nan 8.180 nan 0.000 0.526 152 A N 0.671 123.611 122.820 0.201 0.000 1.969 152 A HA -0.190 4.130 4.320 0.000 0.000 0.218 152 A C 1.947 179.526 177.584 -0.008 0.000 1.169 152 A CA 1.473 53.568 52.037 0.096 0.000 0.635 152 A CB -0.569 18.489 19.000 0.097 0.000 0.810 152 A HN 0.050 nan 8.150 nan 0.000 0.445 153 K N -0.355 120.033 120.400 -0.021 0.000 2.057 153 K HA -0.083 4.237 4.320 0.000 0.000 0.206 153 K C 1.846 178.375 176.600 -0.119 0.000 1.050 153 K CA 1.187 57.443 56.287 -0.052 0.000 0.935 153 K CB -1.052 31.426 32.500 -0.038 0.000 0.715 153 K HN 0.463 nan 8.250 nan 0.000 0.439 154 L N 1.757 122.858 121.223 -0.202 0.000 2.042 154 L HA -0.153 4.188 4.340 0.000 0.000 0.210 154 L C 2.537 179.216 176.870 -0.318 0.000 1.076 154 L CA 1.740 56.383 54.840 -0.328 0.000 0.749 154 L CB -0.385 41.346 42.059 -0.547 0.000 0.893 154 L HN 0.126 nan 8.230 nan 0.000 0.432 155 R N -0.771 119.554 120.500 -0.293 0.000 2.075 155 R HA -0.100 4.240 4.340 0.000 0.000 0.232 155 R C 2.190 178.447 176.300 -0.071 0.000 1.126 155 R CA 1.407 57.396 56.100 -0.184 0.000 0.963 155 R CB -0.832 29.403 30.300 -0.109 0.000 0.858 155 R HN 0.510 nan 8.270 nan 0.000 0.435 156 G N 1.451 110.223 108.800 -0.045 0.000 2.418 156 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 156 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 156 G C 1.459 176.367 174.900 0.013 0.000 1.158 156 G CA 0.684 45.795 45.100 0.018 0.000 0.771 156 G HN 0.332 nan 8.290 nan 0.000 0.545 157 L N 0.056 121.246 121.223 -0.055 0.000 2.013 157 L HA -0.093 4.247 4.340 0.000 0.000 0.212 157 L C 2.830 179.637 176.870 -0.105 0.000 1.073 157 L CA 1.341 56.127 54.840 -0.090 0.000 0.753 157 L CB -0.199 41.742 42.059 -0.196 0.000 0.890 157 L HN 0.245 nan 8.230 nan 0.000 0.432 158 I N -1.583 118.910 120.570 -0.128 0.000 2.179 158 I HA -0.355 3.815 4.170 0.000 0.000 0.242 158 I C 2.341 178.450 176.117 -0.012 0.000 1.088 158 I CA 1.453 62.690 61.300 -0.106 0.000 1.357 158 I CB -0.416 37.520 38.000 -0.107 0.000 1.051 158 I HN 0.302 nan 8.210 nan 0.000 0.409 159 Y N 1.569 121.801 120.300 -0.113 0.000 2.293 159 Y HA -0.238 4.312 4.550 0.000 0.000 0.291 159 Y C 2.822 178.655 175.900 -0.112 0.000 1.137 159 Y CA 1.207 59.234 58.100 -0.122 0.000 1.202 159 Y CB -0.452 37.958 38.460 -0.083 0.000 0.990 159 Y HN 0.278 nan 8.280 nan 0.000 0.537 160 S N -1.616 114.038 115.700 -0.076 0.000 2.371 160 S HA -0.171 4.299 4.470 0.000 0.000 0.224 160 S C 1.919 176.443 174.600 -0.127 0.000 1.029 160 S CA 1.266 59.384 58.200 -0.137 0.000 0.978 160 S CB -0.946 62.240 63.200 -0.022 0.000 0.833 160 S HN 0.598 nan 8.310 nan 0.000 0.466 161 H N 0.622 119.586 119.070 -0.178 0.000 2.357 161 H HA 0.047 4.603 4.556 0.000 0.000 0.301 161 H C 2.280 177.489 175.328 -0.199 0.000 1.082 161 H CA 1.587 57.538 56.048 -0.161 0.000 1.342 161 H CB -0.088 29.594 29.762 -0.134 0.000 1.389 161 H HN 0.281 nan 8.280 nan 0.000 0.511 162 V N 0.402 120.222 119.914 -0.156 0.000 2.358 162 V HA -0.204 3.916 4.120 0.000 0.000 0.246 162 V C 2.405 178.321 176.094 -0.296 0.000 1.047 162 V CA 1.922 64.036 62.300 -0.311 0.000 1.035 162 V CB -0.522 30.894 31.823 -0.678 0.000 0.658 162 V HN 0.446 nan 8.190 nan 0.000 0.452 163 T N 0.028 114.324 114.554 -0.431 0.000 2.867 163 T HA -0.083 4.267 4.350 0.000 0.000 0.268 163 T C 1.948 176.520 174.700 -0.213 0.000 1.057 163 T CA 1.413 63.243 62.100 -0.450 0.000 1.136 163 T CB -0.232 68.226 68.868 -0.683 0.000 0.874 163 T HN 0.558 nan 8.240 nan 0.000 0.466 164 A N 1.003 123.712 122.820 -0.185 0.000 1.968 164 A HA 0.336 4.656 4.320 0.000 0.000 0.217 164 A C 2.554 180.095 177.584 -0.072 0.000 1.169 164 A CA 1.446 53.404 52.037 -0.131 0.000 0.638 164 A CB -0.780 18.109 19.000 -0.185 0.000 0.812 164 A HN 0.476 nan 8.150 nan 0.000 0.446 165 A N -1.432 121.354 122.820 -0.057 0.000 1.930 165 A HA -0.038 4.282 4.320 0.000 0.000 0.217 165 A C 2.043 179.628 177.584 0.000 0.000 1.175 165 A CA 1.303 53.320 52.037 -0.033 0.000 0.627 165 A CB -0.734 18.241 19.000 -0.042 0.000 0.815 165 A HN 0.596 nan 8.150 nan 0.000 0.443 166 Y N 0.169 120.385 120.300 -0.141 0.000 2.145 166 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 166 Y C 2.552 178.472 175.900 0.033 0.000 1.145 166 Y CA 1.591 59.639 58.100 -0.086 0.000 1.148 166 Y CB 0.042 38.358 38.460 -0.239 0.000 0.981 166 Y HN 0.104 nan 8.280 nan 0.000 0.507 167 K N 0.468 120.957 120.400 0.148 0.000 2.063 167 K HA -0.264 4.056 4.320 0.000 0.000 0.208 167 K C 1.906 178.542 176.600 0.060 0.000 1.048 167 K CA 1.605 57.952 56.287 0.100 0.000 0.928 167 K CB -0.422 32.099 32.500 0.034 0.000 0.713 167 K HN 0.461 nan 8.250 nan 0.000 0.442 168 E N 0.632 120.845 120.200 0.023 0.000 2.209 168 E HA -0.135 4.215 4.350 0.000 0.000 0.196 168 E C 0.601 177.203 176.600 0.005 0.000 0.993 168 E CA 0.844 57.242 56.400 -0.002 0.000 0.819 168 E CB 0.314 29.998 29.700 -0.027 0.000 0.745 168 E HN -0.030 nan 8.360 nan 0.000 0.477 169 V N 0.365 120.290 119.914 0.018 0.000 3.043 169 V HA 0.279 4.399 4.120 0.000 0.000 0.357 169 V C 0.683 176.810 176.094 0.055 0.000 1.372 169 V CA 0.187 62.496 62.300 0.016 0.000 1.214 169 V CB 0.086 31.899 31.823 -0.016 0.000 1.224 169 V HN 0.361 nan 8.190 nan 0.000 0.507 170 G N 0.627 109.470 108.800 0.071 0.000 2.395 170 G HA2 -0.299 3.661 3.960 0.000 0.000 0.300 170 G HA3 -0.299 3.661 3.960 0.000 0.000 0.300 170 G C 0.286 175.258 174.900 0.120 0.000 0.998 170 G CA 0.536 45.683 45.100 0.078 0.000 1.046 170 G HN 0.669 nan 8.290 nan 0.000 0.513 171 W N 0.000 121.319 121.300 0.032 0.000 2.388 171 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 171 W CA 0.000 57.391 57.345 0.077 0.000 1.226 171 W CB 0.000 29.582 29.460 0.204 0.000 1.126 171 W HN 0.000 nan 8.180 nan 0.000 0.535