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 1kc8_1_J DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA 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 0.000 176.652 176.600 0.087 0.000 0.988 1 K CA 0.000 56.336 56.287 0.082 0.000 0.838 1 K CB 0.000 32.589 32.500 0.148 0.000 1.064 2 P HA 0.123 nan 4.420 nan 0.000 0.271 2 P C 0.907 178.258 177.300 0.085 0.000 1.218 2 P CA -0.272 62.858 63.100 0.050 0.000 0.780 2 P CB 0.547 32.257 31.700 0.016 0.000 0.901 3 G N 1.020 109.862 108.800 0.069 0.000 2.509 3 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 3 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 3 G C 1.393 176.326 174.900 0.055 0.000 1.124 3 G CA 0.597 45.752 45.100 0.092 0.000 0.776 3 G HN 0.601 nan 8.290 nan 0.000 0.547 4 A N 0.907 123.733 122.820 0.010 0.000 1.948 4 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 4 A C 2.371 179.903 177.584 -0.087 0.000 1.177 4 A CA 1.779 53.798 52.037 -0.030 0.000 0.636 4 A CB -0.342 18.637 19.000 -0.036 0.000 0.815 4 A HN 0.418 nan 8.150 nan 0.000 0.449 5 M N -2.675 116.833 119.600 -0.154 0.000 2.296 5 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 5 M C 0.792 176.697 176.300 -0.657 0.000 1.064 5 M CA 1.324 56.350 55.300 -0.457 0.000 1.109 5 M CB -0.027 32.171 32.600 -0.669 0.000 1.396 5 M HN 0.601 nan 8.290 nan 0.000 0.430 6 Y N -1.642 118.662 120.300 0.007 0.000 2.610 6 Y HA 0.213 4.763 4.550 -0.000 0.000 0.254 6 Y C 1.813 177.726 175.900 0.022 0.000 1.110 6 Y CA -0.554 57.560 58.100 0.022 0.000 1.238 6 Y CB 0.005 38.487 38.460 0.037 0.000 1.322 6 Y HN 0.127 nan 8.280 nan 0.000 0.547 7 R N 0.560 121.129 120.500 0.115 0.000 2.280 7 R HA 0.034 4.374 4.340 -0.000 0.000 0.207 7 R C -0.618 175.698 176.300 0.026 0.000 1.043 7 R CA 0.653 56.791 56.100 0.064 0.000 1.006 7 R CB -0.535 29.785 30.300 0.032 0.000 0.885 7 R HN 0.285 nan 8.270 nan 0.000 0.467 8 N N 0.322 119.035 118.700 0.021 0.000 2.487 8 N HA 0.114 4.854 4.740 -0.000 0.000 0.292 8 N C -0.870 174.639 175.510 -0.001 0.000 1.108 8 N CA -0.514 52.532 53.050 -0.006 0.000 0.956 8 N CB 1.768 40.246 38.487 -0.014 0.000 1.176 8 N HN -0.050 nan 8.380 nan 0.000 0.484 9 S N 0.254 115.932 115.700 -0.037 0.000 2.704 9 S HA 0.016 4.486 4.470 -0.000 0.000 0.241 9 S C 1.111 175.697 174.600 -0.023 0.000 1.264 9 S CA -0.515 57.654 58.200 -0.052 0.000 1.236 9 S CB -0.406 62.730 63.200 -0.108 0.000 0.928 9 S HN 0.664 nan 8.310 nan 0.000 0.492 10 S N 0.478 116.179 115.700 0.002 0.000 2.501 10 S HA 0.193 4.663 4.470 -0.000 0.000 0.220 10 S C 0.646 175.264 174.600 0.030 0.000 0.997 10 S CA -0.040 58.165 58.200 0.009 0.000 0.919 10 S CB 0.127 63.328 63.200 0.001 0.000 0.778 10 S HN 0.351 nan 8.310 nan 0.000 0.523 11 K N 1.935 122.372 120.400 0.061 0.000 2.090 11 K HA 0.461 4.781 4.320 -0.000 0.000 0.250 11 K C -2.711 173.966 176.600 0.127 0.000 1.004 11 K CA -2.061 54.284 56.287 0.096 0.000 0.919 11 K CB 0.010 32.593 32.500 0.137 0.000 1.045 11 K HN 0.092 nan 8.250 nan 0.000 0.471 12 P HA 0.028 nan 4.420 nan 0.000 0.272 12 P C -1.224 176.264 177.300 0.313 0.000 1.230 12 P CA -0.253 62.944 63.100 0.161 0.000 0.788 12 P CB 0.566 32.347 31.700 0.135 0.000 0.949 13 A N 2.039 125.030 122.820 0.285 0.000 2.488 13 A HA 0.172 4.492 4.320 -0.000 0.000 0.249 13 A C -0.948 176.938 177.584 0.504 0.000 1.083 13 A CA 0.362 52.663 52.037 0.442 0.000 0.768 13 A CB -0.769 18.359 19.000 0.214 0.000 1.017 13 A HN 0.537 nan 8.150 nan 0.000 0.496 14 Y N 3.093 123.596 120.300 0.339 0.000 2.646 14 Y HA 0.412 4.962 4.550 -0.000 0.000 0.334 14 Y C 0.964 176.888 175.900 0.039 0.000 1.004 14 Y CA -0.175 57.959 58.100 0.057 0.000 1.301 14 Y CB 1.335 39.720 38.460 -0.125 0.000 1.093 14 Y HN 0.737 nan 8.280 nan 0.000 0.530 15 T N -0.208 114.341 114.554 -0.009 0.000 3.130 15 T HA 0.282 4.632 4.350 -0.000 0.000 0.288 15 T C 0.171 174.831 174.700 -0.067 0.000 0.936 15 T CA -0.390 61.696 62.100 -0.023 0.000 0.897 15 T CB 0.060 68.986 68.868 0.096 0.000 1.178 15 T HN 0.261 nan 8.240 nan 0.000 0.543 16 R N 2.734 123.199 120.500 -0.058 0.000 2.351 16 R HA 0.327 4.667 4.340 -0.000 0.000 0.321 16 R C 1.008 177.257 176.300 -0.084 0.000 1.182 16 R CA -0.231 55.865 56.100 -0.006 0.000 1.011 16 R CB -0.017 30.416 30.300 0.221 0.000 1.048 16 R HN 0.430 nan 8.270 nan 0.000 0.490 17 R N 1.770 122.202 120.500 -0.113 0.000 2.241 17 R HA -0.114 4.226 4.340 -0.000 0.000 0.224 17 R C 1.234 177.432 176.300 -0.171 0.000 1.101 17 R CA 0.901 56.928 56.100 -0.122 0.000 0.995 17 R CB 0.258 30.505 30.300 -0.087 0.000 0.870 17 R HN 0.598 nan 8.270 nan 0.000 0.463 18 E N -0.117 119.904 120.200 -0.299 0.000 2.418 18 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 18 E C 0.495 176.731 176.600 -0.607 0.000 1.026 18 E CA 1.041 57.146 56.400 -0.491 0.000 0.862 18 E CB -0.050 29.236 29.700 -0.690 0.000 0.799 18 E HN 0.528 nan 8.360 nan 0.000 0.518 19 Y N 0.241 120.512 120.300 -0.048 0.000 2.527 19 Y HA 0.412 4.962 4.550 -0.000 0.000 0.247 19 Y C 0.737 176.620 175.900 -0.029 0.000 1.138 19 Y CA -0.497 57.585 58.100 -0.029 0.000 1.228 19 Y CB 1.003 39.454 38.460 -0.014 0.000 1.252 19 Y HN -0.144 nan 8.280 nan 0.000 0.531 20 I N 1.013 121.596 120.570 0.021 0.000 2.466 20 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 20 I C -0.375 175.733 176.117 -0.016 0.000 1.026 20 I CA -0.800 60.494 61.300 -0.011 0.000 1.078 20 I CB 1.898 39.787 38.000 -0.184 0.000 1.249 20 I HN -0.057 nan 8.210 nan 0.000 0.429 21 S N 2.942 118.656 115.700 0.023 0.000 2.638 21 S HA 0.822 5.292 4.470 -0.000 0.000 0.302 21 S C 0.491 175.103 174.600 0.021 0.000 1.096 21 S CA -0.125 58.082 58.200 0.011 0.000 0.953 21 S CB 1.882 65.092 63.200 0.017 0.000 1.107 21 S HN 1.266 nan 8.310 nan 0.000 0.503 22 G N 0.576 109.382 108.800 0.010 0.000 2.198 22 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.257 22 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.257 22 G C -0.214 174.688 174.900 0.004 0.000 1.042 22 G CA 0.106 45.213 45.100 0.013 0.000 0.791 22 G HN 0.872 nan 8.290 nan 0.000 0.502 23 I N 1.125 121.687 120.570 -0.014 0.000 2.371 23 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 23 I C -1.335 174.757 176.117 -0.042 0.000 1.028 23 I CA -2.013 59.266 61.300 -0.034 0.000 1.345 23 I CB 0.809 38.778 38.000 -0.052 0.000 1.407 23 I HN -0.067 nan 8.210 nan 0.000 0.501 24 P HA 0.089 nan 4.420 nan 0.000 0.267 24 P C 0.257 177.506 177.300 -0.085 0.000 1.200 24 P CA -0.199 62.872 63.100 -0.048 0.000 0.772 24 P CB 0.489 32.168 31.700 -0.035 0.000 0.855 25 G N 1.541 110.320 108.800 -0.035 0.000 2.569 25 G HA2 0.185 4.145 3.960 -0.000 0.000 0.249 25 G HA3 0.185 4.145 3.960 -0.000 0.000 0.249 25 G C -0.465 174.404 174.900 -0.053 0.000 1.216 25 G CA -0.507 44.576 45.100 -0.029 0.000 0.845 25 G HN 0.542 nan 8.290 nan 0.000 0.568 26 K N 0.157 120.539 120.400 -0.030 0.000 2.218 26 K HA 0.210 4.530 4.320 -0.000 0.000 0.276 26 K C 0.878 177.615 176.600 0.228 0.000 1.022 26 K CA -0.423 55.889 56.287 0.043 0.000 0.946 26 K CB 0.658 33.182 32.500 0.041 0.000 1.000 26 K HN 0.402 nan 8.250 nan 0.000 0.468 27 K N 2.917 123.591 120.400 0.457 0.000 2.459 27 K HA 0.134 4.454 4.320 -0.000 0.000 0.193 27 K C 0.092 176.736 176.600 0.072 0.000 1.030 27 K CA 0.183 56.571 56.287 0.168 0.000 1.026 27 K CB 0.011 32.510 32.500 -0.003 0.000 0.809 27 K HN 0.558 nan 8.250 nan 0.000 0.504 28 I N 1.764 122.379 120.570 0.076 0.000 2.578 28 I HA -0.077 4.093 4.170 -0.000 0.000 0.286 28 I C 1.428 177.552 176.117 0.012 0.000 1.126 28 I CA -0.372 60.906 61.300 -0.037 0.000 1.380 28 I CB 1.057 38.961 38.000 -0.160 0.000 1.408 28 I HN 0.136 nan 8.210 nan 0.000 0.532 29 A N 6.464 129.279 122.820 -0.009 0.000 1.855 29 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 29 A C 0.817 178.447 177.584 0.077 0.000 1.191 29 A CA 1.283 53.344 52.037 0.041 0.000 0.613 29 A CB -0.042 18.979 19.000 0.035 0.000 0.829 29 A HN 0.803 nan 8.150 nan 0.000 0.442 30 Q N -4.147 115.667 119.800 0.023 0.000 2.501 30 Q HA 0.644 4.984 4.340 -0.000 0.000 0.288 30 Q C -0.750 175.226 176.000 -0.040 0.000 1.051 30 Q CA -0.643 55.230 55.803 0.116 0.000 0.788 30 Q CB 1.341 30.154 28.738 0.126 0.000 1.469 30 Q HN 0.191 nan 8.270 nan 0.000 0.416 31 F N -0.679 119.294 119.950 0.038 0.000 2.680 31 F HA 0.231 4.758 4.527 -0.000 0.000 0.290 31 F C -0.072 175.790 175.800 0.103 0.000 1.114 31 F CA 0.079 58.082 58.000 0.006 0.000 1.333 31 F CB 1.034 40.009 39.000 -0.041 0.000 1.091 31 F HN 0.391 nan 8.300 nan 0.000 0.606 32 D N 1.394 121.971 120.400 0.294 0.000 2.303 32 D HA 0.466 5.106 4.640 -0.000 0.000 0.236 32 D C -0.277 176.158 176.300 0.224 0.000 1.068 32 D CA 0.205 54.357 54.000 0.254 0.000 0.830 32 D CB 1.863 42.794 40.800 0.217 0.000 1.109 32 D HN 0.046 nan 8.370 nan 0.000 0.496 33 M N 0.328 120.092 119.600 0.274 0.000 2.690 33 M HA 0.567 5.047 4.480 -0.000 0.000 0.302 33 M C 0.809 177.209 176.300 0.166 0.000 1.234 33 M CA -0.429 55.033 55.300 0.270 0.000 0.853 33 M CB 2.492 35.352 32.600 0.435 0.000 1.748 33 M HN 0.560 nan 8.290 nan 0.000 0.469 34 G N 1.054 109.844 108.800 -0.017 0.000 2.512 34 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 34 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 34 G C -0.535 174.211 174.900 -0.257 0.000 1.199 34 G CA -0.567 44.231 45.100 -0.503 0.000 0.941 34 G HN 0.732 nan 8.290 nan 0.000 0.569 35 N N 2.829 121.371 118.700 -0.264 0.000 2.968 35 N HA 0.142 4.882 4.740 -0.000 0.000 0.271 35 N C 1.266 176.776 175.510 0.001 0.000 1.174 35 N CA 0.608 53.611 53.050 -0.079 0.000 1.096 35 N CB 0.111 38.591 38.487 -0.012 0.000 1.403 35 N HN 0.637 nan 8.380 nan 0.000 0.522 36 N N -0.291 118.417 118.700 0.014 0.000 2.521 36 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 36 N C 1.582 177.112 175.510 0.032 0.000 1.146 36 N CA 0.271 53.347 53.050 0.045 0.000 0.893 36 N CB 0.028 38.555 38.487 0.068 0.000 0.975 36 N HN 0.287 nan 8.380 nan 0.000 0.451 37 G N -0.587 108.226 108.800 0.021 0.000 2.430 37 G HA2 0.167 4.127 3.960 -0.000 0.000 0.216 37 G HA3 0.167 4.127 3.960 -0.000 0.000 0.216 37 G C 0.513 175.420 174.900 0.011 0.000 1.146 37 G CA 0.398 45.507 45.100 0.014 0.000 0.793 37 G HN 0.589 nan 8.290 nan 0.000 0.537 38 A N -0.212 122.622 122.820 0.022 0.000 2.286 38 A HA 0.706 5.026 4.320 -0.000 0.000 0.286 38 A C 0.613 178.210 177.584 0.022 0.000 1.097 38 A CA 0.202 52.253 52.037 0.023 0.000 0.821 38 A CB 0.777 19.805 19.000 0.046 0.000 1.076 38 A HN 0.567 nan 8.150 nan 0.000 0.490 39 G N -0.406 108.389 108.800 -0.009 0.000 2.437 39 G HA2 0.545 4.505 3.960 -0.000 0.000 0.319 39 G HA3 0.545 4.505 3.960 -0.000 0.000 0.319 39 G C -2.765 172.096 174.900 -0.066 0.000 1.158 39 G CA -1.659 43.407 45.100 -0.056 0.000 0.899 39 G HN 0.437 nan 8.290 nan 0.000 0.502 40 P HA 0.069 nan 4.420 nan 0.000 0.229 40 P C 0.544 177.794 177.300 -0.082 0.000 1.485 40 P CA 0.538 63.413 63.100 -0.376 0.000 1.217 40 P CB -0.280 30.885 31.700 -0.893 0.000 1.852 41 T N -1.746 112.834 114.554 0.044 0.000 3.268 41 T HA 0.261 4.611 4.350 -0.000 0.000 0.258 41 T C -0.041 174.604 174.700 -0.092 0.000 0.966 41 T CA -0.506 61.567 62.100 -0.045 0.000 0.952 41 T CB -0.690 68.104 68.868 -0.123 0.000 1.132 41 T HN -0.017 nan 8.240 nan 0.000 0.536 42 Y N 0.966 121.300 120.300 0.057 0.000 2.457 42 Y HA 0.472 5.022 4.550 -0.000 0.000 0.333 42 Y C -1.400 174.589 175.900 0.149 0.000 1.119 42 Y CA -2.415 55.766 58.100 0.136 0.000 1.143 42 Y CB 1.119 39.729 38.460 0.250 0.000 1.230 42 Y HN 0.012 nan 8.280 nan 0.000 0.469 43 P HA -0.007 nan 4.420 nan 0.000 0.214 43 P C -0.518 176.899 177.300 0.195 0.000 1.162 43 P CA 1.130 64.335 63.100 0.175 0.000 0.874 43 P CB 0.275 32.048 31.700 0.122 0.000 0.784 44 A N -0.254 122.695 122.820 0.215 0.000 2.312 44 A HA 0.532 4.852 4.320 -0.000 0.000 0.328 44 A C -0.534 177.146 177.584 0.160 0.000 1.158 44 A CA -0.310 51.817 52.037 0.151 0.000 0.821 44 A CB 0.673 19.721 19.000 0.080 0.000 1.170 44 A HN 0.069 nan 8.150 nan 0.000 0.490 45 Q N 2.199 122.037 119.800 0.063 0.000 2.444 45 Q HA 0.527 4.867 4.340 -0.000 0.000 0.251 45 Q C -1.913 174.011 176.000 -0.126 0.000 0.939 45 Q CA -0.329 55.400 55.803 -0.124 0.000 0.740 45 Q CB 1.503 30.244 28.738 0.005 0.000 1.308 45 Q HN 0.571 nan 8.270 nan 0.000 0.461 46 V N 2.755 122.593 119.914 -0.126 0.000 2.713 46 V HA 0.554 4.674 4.120 -0.000 0.000 0.307 46 V C -0.278 176.043 176.094 0.378 0.000 1.052 46 V CA -0.521 61.838 62.300 0.098 0.000 0.967 46 V CB 1.809 33.662 31.823 0.049 0.000 1.019 46 V HN 0.768 nan 8.190 nan 0.000 0.459 47 E N 2.195 122.592 120.200 0.328 0.000 2.343 47 E HA 0.605 4.955 4.350 -0.000 0.000 0.270 47 E C -1.590 174.776 176.600 -0.389 0.000 0.895 47 E CA -1.016 55.319 56.400 -0.108 0.000 0.767 47 E CB 2.824 32.379 29.700 -0.242 0.000 1.248 47 E HN 0.410 nan 8.360 nan 0.000 0.440 48 L N 2.093 122.837 121.223 -0.798 0.000 2.280 48 L HA 0.330 4.669 4.340 -0.000 0.000 0.287 48 L C -1.404 175.319 176.870 -0.245 0.000 1.023 48 L CA -0.650 53.827 54.840 -0.606 0.000 0.819 48 L CB 1.416 42.943 42.059 -0.886 0.000 1.212 48 L HN 0.378 nan 8.230 nan 0.000 0.420 49 V N 6.190 126.034 119.914 -0.116 0.000 2.347 49 V HA 0.332 4.452 4.120 -0.000 0.000 0.280 49 V C 0.211 176.280 176.094 -0.042 0.000 1.021 49 V CA -0.803 61.474 62.300 -0.038 0.000 0.847 49 V CB 1.514 33.343 31.823 0.011 0.000 0.990 49 V HN 0.487 nan 8.190 nan 0.000 0.444 50 V N 5.082 124.966 119.914 -0.050 0.000 2.655 50 V HA 0.077 4.197 4.120 -0.000 0.000 0.300 50 V C 1.225 177.304 176.094 -0.024 0.000 1.044 50 V CA 0.301 62.574 62.300 -0.045 0.000 1.095 50 V CB 1.020 32.808 31.823 -0.059 0.000 0.952 50 V HN 0.969 nan 8.190 nan 0.000 0.485 51 E N 3.757 123.945 120.200 -0.021 0.000 2.476 51 E HA 0.207 4.557 4.350 -0.000 0.000 0.196 51 E C -0.339 176.252 176.600 -0.015 0.000 1.029 51 E CA 0.077 56.470 56.400 -0.011 0.000 0.896 51 E CB 0.404 30.100 29.700 -0.007 0.000 1.012 51 E HN 0.583 nan 8.360 nan 0.000 0.475 52 K N 0.900 121.283 120.400 -0.029 0.000 2.557 52 K HA 0.306 4.626 4.320 -0.000 0.000 0.257 52 K C -3.021 173.532 176.600 -0.078 0.000 0.933 52 K CA -2.066 54.196 56.287 -0.041 0.000 0.820 52 K CB 2.263 34.741 32.500 -0.037 0.000 1.330 52 K HN -0.225 nan 8.250 nan 0.000 0.432 53 P HA 0.028 nan 4.420 nan 0.000 0.267 53 P C -0.868 176.324 177.300 -0.180 0.000 1.205 53 P CA -0.329 62.619 63.100 -0.253 0.000 0.765 53 P CB 0.650 32.088 31.700 -0.437 0.000 0.828 54 V N 0.621 120.441 119.914 -0.157 0.000 3.226 54 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 54 V C -1.378 174.673 176.094 -0.071 0.000 1.336 54 V CA -1.003 61.241 62.300 -0.093 0.000 1.066 54 V CB 2.006 33.795 31.823 -0.057 0.000 1.087 54 V HN 0.265 nan 8.190 nan 0.000 0.451 55 Q N 0.949 120.735 119.800 -0.023 0.000 2.316 55 Q HA 0.702 5.042 4.340 -0.000 0.000 0.264 55 Q C -1.347 174.668 176.000 0.026 0.000 0.987 55 Q CA -0.495 55.318 55.803 0.017 0.000 0.852 55 Q CB 2.744 31.526 28.738 0.074 0.000 1.287 55 Q HN 0.719 nan 8.270 nan 0.000 0.448 56 I N 3.241 123.820 120.570 0.016 0.000 2.420 56 I HA 0.308 4.478 4.170 -0.000 0.000 0.282 56 I C 0.051 176.179 176.117 0.019 0.000 1.019 56 I CA -0.643 60.658 61.300 0.003 0.000 1.130 56 I CB 1.078 39.055 38.000 -0.039 0.000 1.262 56 I HN 0.361 nan 8.210 nan 0.000 0.454 57 R N 4.644 125.162 120.500 0.031 0.000 2.640 57 R HA 0.006 4.346 4.340 -0.000 0.000 0.270 57 R C 1.450 177.783 176.300 0.056 0.000 1.024 57 R CA -0.234 55.899 56.100 0.055 0.000 1.085 57 R CB 0.399 30.707 30.300 0.013 0.000 0.963 57 R HN 0.654 nan 8.270 nan 0.000 0.426 58 H N 3.007 122.042 119.070 -0.059 0.000 2.518 58 H HA -0.155 4.401 4.556 -0.000 0.000 0.294 58 H C 0.539 175.833 175.328 -0.056 0.000 1.083 58 H CA 1.644 57.654 56.048 -0.064 0.000 1.264 58 H CB -0.333 29.399 29.762 -0.050 0.000 1.370 58 H HN 0.590 nan 8.280 nan 0.000 0.560 59 N N 1.259 119.700 118.700 -0.431 0.000 2.013 59 N HA -0.128 4.612 4.740 -0.000 0.000 0.195 59 N C 2.252 177.665 175.510 -0.161 0.000 1.051 59 N CA 1.370 54.204 53.050 -0.361 0.000 0.851 59 N CB -0.213 38.124 38.487 -0.250 0.000 1.044 59 N HN 0.451 nan 8.380 nan 0.000 0.422 60 A N 1.709 124.472 122.820 -0.095 0.000 1.933 60 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 60 A C 2.169 179.731 177.584 -0.037 0.000 1.175 60 A CA 0.996 53.005 52.037 -0.047 0.000 0.628 60 A CB -0.454 18.530 19.000 -0.027 0.000 0.814 60 A HN 0.115 nan 8.150 nan 0.000 0.444 61 L N -0.190 120.995 121.223 -0.063 0.000 1.989 61 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 61 L C 2.523 179.364 176.870 -0.048 0.000 1.071 61 L CA 2.407 57.195 54.840 -0.087 0.000 0.749 61 L CB -1.600 40.366 42.059 -0.155 0.000 0.890 61 L HN 0.553 nan 8.230 nan 0.000 0.431 62 E N 0.084 120.242 120.200 -0.070 0.000 2.077 62 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 62 E C 2.152 178.748 176.600 -0.006 0.000 0.989 62 E CA 1.606 57.977 56.400 -0.050 0.000 0.800 62 E CB -0.110 29.552 29.700 -0.063 0.000 0.746 62 E HN 0.352 nan 8.360 nan 0.000 0.452 63 A N 0.574 123.387 122.820 -0.012 0.000 1.930 63 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 63 A C 2.415 180.023 177.584 0.040 0.000 1.175 63 A CA 1.890 53.930 52.037 0.005 0.000 0.627 63 A CB -0.904 18.089 19.000 -0.011 0.000 0.815 63 A HN 0.378 nan 8.150 nan 0.000 0.443 64 A N -0.403 122.460 122.820 0.072 0.000 1.873 64 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 64 A C 2.298 179.974 177.584 0.154 0.000 1.186 64 A CA 1.564 53.680 52.037 0.131 0.000 0.616 64 A CB -0.531 18.597 19.000 0.213 0.000 0.823 64 A HN 0.471 nan 8.150 nan 0.000 0.442 65 R N -0.163 120.483 120.500 0.243 0.000 2.070 65 R HA -0.115 4.225 4.340 -0.000 0.000 0.233 65 R C 2.080 178.458 176.300 0.130 0.000 1.137 65 R CA 1.992 58.226 56.100 0.223 0.000 0.945 65 R CB -0.653 29.790 30.300 0.238 0.000 0.845 65 R HN 0.323 nan 8.270 nan 0.000 0.430 66 V N 1.330 121.295 119.914 0.086 0.000 2.252 66 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 66 V C 2.570 178.693 176.094 0.049 0.000 1.056 66 V CA 2.118 64.455 62.300 0.060 0.000 1.022 66 V CB -0.972 30.873 31.823 0.036 0.000 0.641 66 V HN 0.551 nan 8.190 nan 0.000 0.445 67 A N -0.533 122.311 122.820 0.040 0.000 2.024 67 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 67 A C 2.306 179.902 177.584 0.020 0.000 1.164 67 A CA 2.315 54.367 52.037 0.024 0.000 0.643 67 A CB -0.568 18.438 19.000 0.011 0.000 0.806 67 A HN 0.619 nan 8.150 nan 0.000 0.451 68 A N -0.389 122.445 122.820 0.024 0.000 1.862 68 A HA -0.069 4.251 4.320 -0.000 0.000 0.211 68 A C 2.064 179.554 177.584 -0.156 0.000 1.220 68 A CA 1.250 53.273 52.037 -0.023 0.000 0.616 68 A CB -0.609 18.442 19.000 0.085 0.000 0.878 68 A HN 0.608 nan 8.150 nan 0.000 0.453 69 N N -0.401 118.244 118.700 -0.093 0.000 2.142 69 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 69 N C 2.045 177.498 175.510 -0.096 0.000 1.023 69 N CA 1.084 54.039 53.050 -0.159 0.000 0.852 69 N CB -0.209 38.341 38.487 0.105 0.000 0.998 69 N HN 0.431 nan 8.380 nan 0.000 0.424 70 R N -0.312 120.181 120.500 -0.013 0.000 2.159 70 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 70 R C 1.826 178.113 176.300 -0.022 0.000 1.131 70 R CA 1.260 57.358 56.100 -0.003 0.000 0.982 70 R CB -0.288 30.027 30.300 0.024 0.000 0.868 70 R HN 0.420 nan 8.270 nan 0.000 0.453 71 Y N -0.367 119.841 120.300 -0.153 0.000 2.397 71 Y HA 0.012 4.562 4.550 -0.000 0.000 0.292 71 Y C 1.637 177.385 175.900 -0.252 0.000 1.115 71 Y CA 0.476 58.469 58.100 -0.178 0.000 1.208 71 Y CB 0.023 38.373 38.460 -0.184 0.000 1.046 71 Y HN -0.171 nan 8.280 nan 0.000 0.552 72 V N 1.487 121.146 119.914 -0.426 0.000 3.504 72 V HA -0.159 3.961 4.120 -0.000 0.000 0.273 72 V C 0.289 176.065 176.094 -0.529 0.000 1.228 72 V CA 1.105 63.008 62.300 -0.662 0.000 1.189 72 V CB -0.837 30.416 31.823 -0.950 0.000 0.881 72 V HN 0.371 nan 8.190 nan 0.000 0.529 73 Q N 0.203 119.755 119.800 -0.413 0.000 2.823 73 Q HA 0.238 4.578 4.340 -0.000 0.000 0.370 73 Q C 0.730 176.528 176.000 -0.338 0.000 1.110 73 Q CA 0.172 55.820 55.803 -0.257 0.000 0.990 73 Q CB -0.034 28.615 28.738 -0.149 0.000 1.383 73 Q HN 0.553 nan 8.270 nan 0.000 0.430 74 N N -2.016 116.421 118.700 -0.438 0.000 2.159 74 N HA 0.150 4.890 4.740 -0.000 0.000 0.217 74 N C 0.324 175.681 175.510 -0.254 0.000 1.223 74 N CA 0.172 52.975 53.050 -0.411 0.000 0.896 74 N CB 0.804 38.902 38.487 -0.648 0.000 1.064 74 N HN 0.007 nan 8.380 nan 0.000 0.518 75 S N -1.172 114.397 115.700 -0.218 0.000 2.559 75 S HA 0.505 4.975 4.470 -0.000 0.000 0.226 75 S C 0.208 174.795 174.600 -0.022 0.000 1.030 75 S CA 0.136 58.278 58.200 -0.098 0.000 0.956 75 S CB 1.242 64.397 63.200 -0.074 0.000 0.900 75 S HN 0.507 nan 8.310 nan 0.000 0.510 76 G N 0.990 109.767 108.800 -0.039 0.000 2.674 76 G HA2 0.197 4.157 3.960 -0.000 0.000 0.686 76 G HA3 0.197 4.157 3.960 -0.000 0.000 0.686 76 G C 0.508 175.432 174.900 0.040 0.000 1.195 76 G CA -0.421 44.677 45.100 -0.004 0.000 0.776 76 G HN 0.427 nan 8.290 nan 0.000 0.654 77 A N 0.550 123.382 122.820 0.020 0.000 1.997 77 A HA 0.276 4.596 4.320 -0.000 0.000 0.221 77 A C 2.273 179.878 177.584 0.035 0.000 1.172 77 A CA 3.036 55.092 52.037 0.031 0.000 0.645 77 A CB -0.225 18.784 19.000 0.015 0.000 0.813 77 A HN 2.553 nan 8.150 nan 0.000 0.454 78 A N -1.549 121.286 122.820 0.024 0.000 2.676 78 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 78 A C 0.769 178.356 177.584 0.006 0.000 1.132 78 A CA 0.460 52.497 52.037 0.001 0.000 0.972 78 A CB -0.803 18.196 19.000 -0.001 0.000 1.197 78 A HN 1.042 nan 8.150 nan 0.000 0.524 79 A N 0.429 123.283 122.820 0.057 0.000 2.455 79 A HA 0.226 4.546 4.320 -0.000 0.000 0.244 79 A C 0.556 178.179 177.584 0.064 0.000 1.099 79 A CA -0.043 52.063 52.037 0.114 0.000 0.786 79 A CB -0.039 19.120 19.000 0.265 0.000 1.051 79 A HN 0.598 nan 8.150 nan 0.000 0.508 80 N N 0.460 119.251 118.700 0.151 0.000 2.719 80 N HA 0.441 5.181 4.740 -0.000 0.000 0.243 80 N C -1.499 174.229 175.510 0.363 0.000 1.104 80 N CA -0.097 53.066 53.050 0.189 0.000 0.981 80 N CB 0.013 38.605 38.487 0.175 0.000 1.290 80 N HN 0.595 nan 8.380 nan 0.000 0.513 81 Y N 0.196 120.603 120.300 0.180 0.000 2.662 81 Y HA 0.353 4.903 4.550 -0.000 0.000 0.334 81 Y C -2.161 173.717 175.900 -0.036 0.000 1.185 81 Y CA -1.372 56.696 58.100 -0.054 0.000 1.074 81 Y CB 0.612 39.011 38.460 -0.101 0.000 1.330 81 Y HN 0.120 nan 8.280 nan 0.000 0.458 82 K N 2.079 122.469 120.400 -0.016 0.000 2.443 82 K HA 0.686 5.006 4.320 -0.000 0.000 0.252 82 K C -2.307 174.647 176.600 0.591 0.000 0.933 82 K CA -0.610 55.786 56.287 0.181 0.000 0.792 82 K CB 2.851 35.437 32.500 0.144 0.000 1.185 82 K HN 0.556 nan 8.250 nan 0.000 0.425 83 F N 2.538 122.718 119.950 0.382 0.000 2.482 83 F HA 0.486 5.013 4.527 -0.000 0.000 0.331 83 F C -0.690 175.342 175.800 0.386 0.000 1.115 83 F CA -1.009 57.216 58.000 0.375 0.000 0.955 83 F CB 1.644 40.848 39.000 0.340 0.000 1.136 83 F HN 0.506 nan 8.300 nan 0.000 0.452 84 R N 6.518 127.129 120.500 0.185 0.000 2.532 84 R HA 0.486 4.826 4.340 -0.000 0.000 0.297 84 R C -1.210 175.122 176.300 0.054 0.000 0.984 84 R CA -0.893 55.322 56.100 0.192 0.000 0.884 84 R CB 2.673 33.228 30.300 0.424 0.000 1.182 84 R HN 0.729 nan 8.270 nan 0.000 0.442 85 I N 4.731 125.310 120.570 0.014 0.000 2.306 85 I HA 0.189 4.358 4.170 -0.000 0.000 0.288 85 I C 1.107 177.221 176.117 -0.003 0.000 1.036 85 I CA -0.581 60.575 61.300 -0.241 0.000 1.221 85 I CB 0.504 38.195 38.000 -0.516 0.000 1.385 85 I HN 0.698 nan 8.210 nan 0.000 0.472 86 R N 5.306 125.810 120.500 0.006 0.000 2.275 86 R HA 0.162 4.502 4.340 -0.000 0.000 0.199 86 R C -0.193 176.252 176.300 0.242 0.000 0.989 86 R CA -0.033 56.175 56.100 0.181 0.000 1.016 86 R CB -0.258 30.133 30.300 0.152 0.000 0.918 86 R HN 0.401 nan 8.270 nan 0.000 0.473 87 K N 1.319 121.768 120.400 0.082 0.000 2.110 87 K HA 0.357 4.677 4.320 -0.000 0.000 0.263 87 K C -0.833 175.856 176.600 0.148 0.000 0.975 87 K CA -0.655 55.722 56.287 0.150 0.000 0.895 87 K CB 0.970 33.462 32.500 -0.014 0.000 1.060 87 K HN -0.141 nan 8.250 nan 0.000 0.448 88 F N 2.214 122.117 119.950 -0.078 0.000 2.532 88 F HA 0.304 4.831 4.527 -0.000 0.000 0.321 88 F C -1.816 173.654 175.800 -0.549 0.000 1.089 88 F CA -2.474 55.324 58.000 -0.336 0.000 0.926 88 F CB 1.780 40.316 39.000 -0.774 0.000 1.168 88 F HN 0.280 nan 8.300 nan 0.000 0.459 89 P HA 0.115 nan 4.420 nan 0.000 0.268 89 P C 0.056 177.220 177.300 -0.227 0.000 1.485 89 P CA 0.420 63.428 63.100 -0.154 0.000 1.102 89 P CB -0.169 31.492 31.700 -0.065 0.000 1.501 90 F N 0.239 120.268 119.950 0.132 0.000 2.446 90 F HA 0.063 4.590 4.527 -0.000 0.000 0.292 90 F C 1.615 177.488 175.800 0.121 0.000 1.096 90 F CA -0.023 58.037 58.000 0.100 0.000 1.438 90 F CB -0.301 38.754 39.000 0.091 0.000 1.107 90 F HN 0.297 nan 8.300 nan 0.000 0.546 91 H N 1.260 120.456 119.070 0.209 0.000 3.017 91 H HA 0.231 4.787 4.556 -0.000 0.000 0.276 91 H C -0.394 175.002 175.328 0.113 0.000 1.062 91 H CA -0.459 55.686 56.048 0.162 0.000 1.486 91 H CB 0.296 30.149 29.762 0.151 0.000 1.507 91 H HN -0.245 nan 8.280 nan 0.000 0.508 92 V N 7.500 127.342 119.914 -0.121 0.000 2.614 92 V HA 0.095 4.215 4.120 -0.000 0.000 0.291 92 V C 0.611 176.679 176.094 -0.043 0.000 1.049 92 V CA -0.180 62.076 62.300 -0.073 0.000 1.038 92 V CB 0.392 32.151 31.823 -0.108 0.000 0.980 92 V HN 0.673 nan 8.190 nan 0.000 0.481 93 I N 3.233 123.777 120.570 -0.043 0.000 2.509 93 I HA 0.746 4.916 4.170 -0.000 0.000 0.293 93 I C -0.220 175.877 176.117 -0.033 0.000 1.020 93 I CA -0.995 60.276 61.300 -0.048 0.000 1.088 93 I CB 1.882 39.768 38.000 -0.190 0.000 1.267 93 I HN 0.539 nan 8.210 nan 0.000 0.430 94 R N 3.365 123.876 120.500 0.019 0.000 2.797 94 R HA 0.766 5.106 4.340 -0.000 0.000 0.251 94 R C -0.916 175.452 176.300 0.113 0.000 1.107 94 R CA -0.939 55.154 56.100 -0.011 0.000 1.084 94 R CB 1.541 31.705 30.300 -0.226 0.000 1.205 94 R HN 0.763 nan 8.270 nan 0.000 0.515 95 E N 0.584 120.806 120.200 0.037 0.000 2.335 95 E HA 0.112 4.462 4.350 -0.000 0.000 0.280 95 E C -1.575 175.021 176.600 -0.007 0.000 0.918 95 E CA -0.721 55.714 56.400 0.059 0.000 0.765 95 E CB 1.650 31.427 29.700 0.129 0.000 1.218 95 E HN 0.518 nan 8.360 nan 0.000 0.425 96 N N 3.948 122.634 118.700 -0.024 0.000 2.868 96 N HA 0.118 4.858 4.740 -0.000 0.000 0.252 96 N C -0.976 174.534 175.510 -0.000 0.000 1.130 96 N CA -0.217 52.821 53.050 -0.020 0.000 1.026 96 N CB 0.214 38.682 38.487 -0.031 0.000 1.335 96 N HN 0.419 nan 8.380 nan 0.000 0.516 110 G N 1.304 110.111 108.800 0.011 0.000 3.394 110 G HA2 0.133 4.093 3.960 -0.000 0.000 0.153 110 G HA3 0.133 4.093 3.960 -0.000 0.000 0.153 110 G C 0.144 175.048 174.900 0.007 0.000 1.355 110 G CA -0.201 44.903 45.100 0.007 0.000 1.281 110 G HN 0.389 nan 8.290 nan 0.000 0.738 111 M N 1.537 121.141 119.600 0.007 0.000 2.431 111 M HA 0.356 4.836 4.480 -0.000 0.000 0.237 111 M C 0.936 177.246 176.300 0.016 0.000 1.130 111 M CA -0.186 55.119 55.300 0.008 0.000 1.002 111 M CB -0.221 32.382 32.600 0.004 0.000 1.524 111 M HN 0.331 nan 8.290 nan 0.000 0.482 112 R N 0.890 121.400 120.500 0.017 0.000 2.390 112 R HA 0.426 4.766 4.340 -0.000 0.000 0.291 112 R C 0.336 176.654 176.300 0.030 0.000 1.070 112 R CA 0.631 56.743 56.100 0.020 0.000 1.014 112 R CB 0.569 30.879 30.300 0.016 0.000 1.007 112 R HN 0.248 nan 8.270 nan 0.000 0.466 113 A N 4.658 127.501 122.820 0.037 0.000 2.415 113 A HA -0.107 4.213 4.320 -0.000 0.000 0.292 113 A C -1.517 176.112 177.584 0.075 0.000 1.452 113 A CA 0.523 52.593 52.037 0.055 0.000 0.750 113 A CB -1.077 17.951 19.000 0.046 0.000 1.099 113 A HN 0.872 nan 8.150 nan 0.000 0.391 114 P HA 0.083 nan 4.420 nan 0.000 0.249 114 P C 0.332 177.679 177.300 0.078 0.000 1.229 114 P CA -0.057 63.080 63.100 0.061 0.000 0.788 114 P CB -0.043 31.677 31.700 0.033 0.000 1.072 115 F N 2.583 122.525 119.950 -0.013 0.000 2.546 115 F HA 0.285 4.812 4.527 -0.000 0.000 0.388 115 F C 1.269 177.065 175.800 -0.007 0.000 1.051 115 F CA 0.035 58.021 58.000 -0.024 0.000 1.130 115 F CB -0.009 38.978 39.000 -0.022 0.000 1.044 115 F HN -0.076 nan 8.300 nan 0.000 0.553 116 G N 5.847 114.418 108.800 -0.383 0.000 2.712 116 G HA2 0.189 4.149 3.960 -0.000 0.000 0.258 116 G HA3 0.189 4.149 3.960 -0.000 0.000 0.258 116 G C -0.889 173.932 174.900 -0.132 0.000 1.241 116 G CA -0.752 44.221 45.100 -0.212 0.000 0.923 116 G HN 0.821 nan 8.290 nan 0.000 0.548 117 K N 0.017 120.399 120.400 -0.029 0.000 2.164 117 K HA 0.491 4.811 4.320 -0.000 0.000 0.258 117 K C -2.983 173.633 176.600 0.027 0.000 0.951 117 K CA -1.864 54.446 56.287 0.037 0.000 0.844 117 K CB 2.207 34.737 32.500 0.051 0.000 1.099 117 K HN 0.060 nan 8.250 nan 0.000 0.435 118 P HA -0.122 nan 4.420 nan 0.000 0.261 118 P C 0.271 177.579 177.300 0.014 0.000 1.183 118 P CA -0.210 62.917 63.100 0.046 0.000 0.761 118 P CB 0.675 32.413 31.700 0.063 0.000 0.785 119 V N 1.151 121.055 119.914 -0.016 0.000 3.485 119 V HA 0.638 4.758 4.120 -0.000 0.000 0.280 119 V C 0.598 176.658 176.094 -0.057 0.000 1.495 119 V CA 0.700 62.985 62.300 -0.026 0.000 1.018 119 V CB 0.126 31.940 31.823 -0.016 0.000 0.818 119 V HN 0.641 nan 8.190 nan 0.000 0.436 120 G N 0.377 109.119 108.800 -0.097 0.000 2.340 120 G HA2 0.553 4.513 3.960 -0.000 0.000 0.299 120 G HA3 0.553 4.513 3.960 -0.000 0.000 0.299 120 G C -0.886 173.920 174.900 -0.156 0.000 1.291 120 G CA 0.255 45.289 45.100 -0.110 0.000 0.841 120 G HN 0.791 nan 8.290 nan 0.000 0.500 121 T N -2.684 111.755 114.554 -0.193 0.000 2.903 121 T HA 0.958 5.308 4.350 -0.000 0.000 0.299 121 T C -0.347 174.345 174.700 -0.013 0.000 1.093 121 T CA 0.073 62.092 62.100 -0.136 0.000 1.002 121 T CB 1.848 70.580 68.868 -0.226 0.000 1.127 121 T HN 2.302 nan 8.240 nan 0.000 0.488 122 A N 0.720 123.571 122.820 0.050 0.000 2.587 122 A HA 0.958 5.278 4.320 -0.000 0.000 0.293 122 A C -0.791 176.853 177.584 0.099 0.000 1.087 122 A CA -0.797 51.290 52.037 0.084 0.000 0.692 122 A CB 1.259 20.319 19.000 0.101 0.000 1.291 122 A HN 1.665 nan 8.150 nan 0.000 0.407 123 A N 0.899 123.753 122.820 0.056 0.000 2.304 123 A HA 0.701 5.021 4.320 -0.000 0.000 0.323 123 A C -0.065 177.547 177.584 0.047 0.000 1.195 123 A CA -0.577 51.493 52.037 0.054 0.000 0.826 123 A CB 0.484 19.484 19.000 -0.001 0.000 1.184 123 A HN 0.706 nan 8.150 nan 0.000 0.496 124 R N 1.680 122.221 120.500 0.069 0.000 2.216 124 R HA 0.457 4.797 4.340 -0.000 0.000 0.332 124 R C -1.171 175.152 176.300 0.039 0.000 1.056 124 R CA -0.171 55.940 56.100 0.019 0.000 0.901 124 R CB 1.071 31.372 30.300 0.002 0.000 1.039 124 R HN 0.474 nan 8.270 nan 0.000 0.456 125 V N 3.743 123.645 119.914 -0.020 0.000 2.448 125 V HA 0.208 4.328 4.120 -0.000 0.000 0.295 125 V C -0.361 175.702 176.094 -0.053 0.000 1.025 125 V CA -0.945 61.350 62.300 -0.008 0.000 0.859 125 V CB 1.578 33.370 31.823 -0.052 0.000 0.988 125 V HN 0.714 nan 8.190 nan 0.000 0.431 126 H N 1.856 120.902 119.070 -0.039 0.000 2.511 126 H HA 0.532 5.088 4.556 -0.000 0.000 0.346 126 H C 0.879 176.186 175.328 -0.035 0.000 1.128 126 H CA 0.812 56.840 56.048 -0.034 0.000 1.342 126 H CB 1.342 31.086 29.762 -0.030 0.000 1.470 126 H HN 0.900 nan 8.280 nan 0.000 0.546 127 G N 0.996 109.816 108.800 0.033 0.000 2.178 127 G HA2 0.277 4.237 3.960 -0.000 0.000 0.244 127 G HA3 0.277 4.237 3.960 -0.000 0.000 0.244 127 G C 0.653 175.577 174.900 0.039 0.000 1.213 127 G CA 0.413 45.524 45.100 0.019 0.000 0.912 127 G HN 1.042 nan 8.290 nan 0.000 0.474 128 A N 1.938 124.770 122.820 0.020 0.000 3.563 128 A HA -0.179 4.141 4.320 -0.000 0.000 0.236 128 A C 0.814 178.411 177.584 0.022 0.000 1.113 128 A CA 0.728 52.781 52.037 0.027 0.000 1.576 128 A CB -2.160 16.860 19.000 0.034 0.000 0.969 128 A HN 0.754 nan 8.150 nan 0.000 0.844 129 N N 1.015 119.709 118.700 -0.011 0.000 2.483 129 N HA 0.444 5.183 4.740 -0.000 0.000 0.269 129 N C -0.241 175.221 175.510 -0.081 0.000 1.209 129 N CA -0.011 52.982 53.050 -0.095 0.000 0.969 129 N CB 0.196 38.623 38.487 -0.099 0.000 1.173 129 N HN 0.702 nan 8.380 nan 0.000 0.475 130 H N 0.514 119.552 119.070 -0.052 0.000 2.488 130 H HA 0.211 4.767 4.556 -0.000 0.000 0.322 130 H C 0.609 175.846 175.328 -0.151 0.000 1.078 130 H CA -0.547 55.435 56.048 -0.110 0.000 1.260 130 H CB 1.719 31.422 29.762 -0.100 0.000 1.425 130 H HN 0.589 nan 8.280 nan 0.000 0.471 131 I N 1.801 122.278 120.570 -0.154 0.000 2.867 131 I HA 0.134 4.304 4.170 -0.000 0.000 0.265 131 I C -0.505 175.309 176.117 -0.505 0.000 1.162 131 I CA 0.319 61.411 61.300 -0.347 0.000 1.471 131 I CB 0.387 38.118 38.000 -0.448 0.000 1.123 131 I HN 0.276 nan 8.210 nan 0.000 0.440 132 F N 1.491 121.232 119.950 -0.348 0.000 2.551 132 F HA 0.536 5.063 4.527 -0.000 0.000 0.316 132 F C -0.432 175.115 175.800 -0.422 0.000 1.089 132 F CA -0.974 56.736 58.000 -0.484 0.000 0.915 132 F CB 2.025 40.565 39.000 -0.766 0.000 1.186 132 F HN -0.294 nan 8.300 nan 0.000 0.456 133 I N 2.692 123.265 120.570 0.004 0.000 2.548 133 I HA 0.514 4.684 4.170 -0.000 0.000 0.287 133 I C -0.656 175.388 176.117 -0.121 0.000 1.103 133 I CA -0.628 60.594 61.300 -0.131 0.000 1.049 133 I CB 1.244 39.014 38.000 -0.384 0.000 1.232 133 I HN 0.624 nan 8.210 nan 0.000 0.429 134 A N 6.522 129.361 122.820 0.032 0.000 2.354 134 A HA 0.893 5.213 4.320 -0.000 0.000 0.321 134 A C -1.717 175.585 177.584 -0.470 0.000 1.125 134 A CA -0.550 51.527 52.037 0.067 0.000 0.799 134 A CB 1.779 20.871 19.000 0.154 0.000 1.293 134 A HN 0.671 nan 8.150 nan 0.000 0.452 135 W N 1.436 122.722 121.300 -0.023 0.000 2.619 135 W HA 0.569 5.229 4.660 -0.000 0.000 0.327 135 W C -0.934 175.313 176.519 -0.453 0.000 1.027 135 W CA -0.475 56.715 57.345 -0.258 0.000 1.233 135 W CB 1.809 31.015 29.460 -0.423 0.000 1.370 135 W HN 0.606 nan 8.180 nan 0.000 0.453 136 V N 4.591 124.509 119.914 0.007 0.000 3.114 136 V HA 0.462 4.582 4.120 -0.000 0.000 0.308 136 V C -0.352 175.923 176.094 0.302 0.000 1.168 136 V CA -0.858 61.514 62.300 0.121 0.000 1.015 136 V CB 2.314 34.124 31.823 -0.021 0.000 1.050 136 V HN 0.475 nan 8.190 nan 0.000 0.433 137 N N 3.254 122.136 118.700 0.304 0.000 2.463 137 N HA 0.400 5.140 4.740 -0.000 0.000 0.270 137 N C -2.677 172.897 175.510 0.106 0.000 1.205 137 N CA -1.431 51.742 53.050 0.205 0.000 0.974 137 N CB 0.652 39.232 38.487 0.154 0.000 1.197 137 N HN 0.426 nan 8.380 nan 0.000 0.504 138 P HA -0.018 nan 4.420 nan 0.000 0.231 138 P C -0.630 176.681 177.300 0.018 0.000 1.210 138 P CA 1.052 64.174 63.100 0.037 0.000 1.332 138 P CB -0.361 31.358 31.700 0.031 0.000 1.594 139 D N 1.495 121.896 120.400 0.002 0.000 3.671 139 D HA 0.137 4.777 4.640 -0.000 0.000 0.291 139 D C -2.594 173.663 176.300 -0.071 0.000 1.373 139 D CA -1.239 52.746 54.000 -0.025 0.000 0.753 139 D CB -0.095 40.701 40.800 -0.008 0.000 1.338 139 D HN 0.024 nan 8.370 nan 0.000 0.690 140 P HA 0.220 nan 4.420 nan 0.000 0.259 140 P C 0.180 177.398 177.300 -0.138 0.000 1.635 140 P CA -0.014 63.009 63.100 -0.129 0.000 1.199 140 P CB 0.232 31.875 31.700 -0.096 0.000 1.850 141 N N 0.696 119.289 118.700 -0.177 0.000 2.322 141 N HA -0.038 4.702 4.740 -0.000 0.000 0.181 141 N C 1.633 177.026 175.510 -0.196 0.000 1.088 141 N CA 0.293 53.265 53.050 -0.130 0.000 0.885 141 N CB 0.220 38.600 38.487 -0.179 0.000 1.013 141 N HN 0.163 nan 8.380 nan 0.000 0.472 142 V N 1.220 120.901 119.914 -0.387 0.000 2.407 142 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 142 V C 1.876 177.557 176.094 -0.688 0.000 1.055 142 V CA 1.786 63.672 62.300 -0.691 0.000 1.049 142 V CB -0.237 31.089 31.823 -0.829 0.000 0.662 142 V HN 0.153 nan 8.190 nan 0.000 0.455 143 E N -0.446 119.516 120.200 -0.397 0.000 2.209 143 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 143 E C 2.091 178.605 176.600 -0.144 0.000 0.993 143 E CA 1.570 57.846 56.400 -0.206 0.000 0.819 143 E CB 0.012 29.649 29.700 -0.104 0.000 0.745 143 E HN 0.774 nan 8.360 nan 0.000 0.477 144 E N -0.186 119.907 120.200 -0.178 0.000 2.170 144 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 144 E C 1.621 178.032 176.600 -0.316 0.000 0.981 144 E CA 0.903 57.181 56.400 -0.203 0.000 0.830 144 E CB -0.048 29.551 29.700 -0.169 0.000 0.775 144 E HN 0.221 nan 8.360 nan 0.000 0.470 145 A N -0.099 122.546 122.820 -0.292 0.000 2.125 145 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 145 A C 1.369 178.916 177.584 -0.062 0.000 1.156 145 A CA 1.059 52.941 52.037 -0.259 0.000 0.671 145 A CB -0.707 18.053 19.000 -0.401 0.000 0.794 145 A HN 0.407 nan 8.150 nan 0.000 0.459 146 W N -0.659 120.554 121.300 -0.145 0.000 2.872 146 W HA 0.235 4.895 4.660 -0.000 0.000 0.266 146 W C 2.174 178.642 176.519 -0.084 0.000 1.276 146 W CA -0.111 57.178 57.345 -0.093 0.000 1.471 146 W CB -0.436 29.000 29.460 -0.041 0.000 1.071 146 W HN 0.354 nan 8.180 nan 0.000 0.619 147 R N 1.056 121.614 120.500 0.097 0.000 2.115 147 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 147 R C 1.867 178.158 176.300 -0.015 0.000 1.111 147 R CA 1.102 57.214 56.100 0.020 0.000 0.976 147 R CB 0.006 30.279 30.300 -0.046 0.000 0.870 147 R HN 0.124 nan 8.270 nan 0.000 0.445 148 R N -0.654 119.812 120.500 -0.057 0.000 2.200 148 R HA 0.091 4.431 4.340 -0.000 0.000 0.208 148 R C 2.137 178.437 176.300 -0.001 0.000 1.033 148 R CA 0.753 56.812 56.100 -0.068 0.000 1.000 148 R CB 0.025 30.232 30.300 -0.156 0.000 0.906 148 R HN 0.146 nan 8.270 nan 0.000 0.462 149 A N 2.582 125.437 122.820 0.059 0.000 1.872 149 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 149 A C 1.913 179.543 177.584 0.077 0.000 1.187 149 A CA 1.197 53.283 52.037 0.081 0.000 0.614 149 A CB -0.232 18.821 19.000 0.088 0.000 0.826 149 A HN 0.165 nan 8.150 nan 0.000 0.442 150 K N -0.860 119.576 120.400 0.059 0.000 2.551 150 K HA 0.043 4.363 4.320 -0.000 0.000 0.192 150 K C 1.166 177.778 176.600 0.020 0.000 1.027 150 K CA 0.910 57.217 56.287 0.034 0.000 1.059 150 K CB -0.186 32.325 32.500 0.018 0.000 0.831 150 K HN 0.350 nan 8.250 nan 0.000 0.508 151 M N 1.072 120.684 119.600 0.019 0.000 2.476 151 M HA 0.093 4.573 4.480 -0.000 0.000 0.262 151 M C 0.731 177.035 176.300 0.006 0.000 1.111 151 M CA 1.193 56.496 55.300 0.004 0.000 1.127 151 M CB 0.427 33.022 32.600 -0.008 0.000 1.376 151 M HN 0.013 nan 8.290 nan 0.000 0.465 152 K N -0.062 120.348 120.400 0.017 0.000 2.537 152 K HA 0.305 4.625 4.320 -0.000 0.000 0.206 152 K C -0.793 175.817 176.600 0.015 0.000 1.041 152 K CA -0.151 56.144 56.287 0.015 0.000 1.090 152 K CB 0.770 33.281 32.500 0.018 0.000 0.833 152 K HN 0.193 nan 8.250 nan 0.000 0.493 153 V N -3.408 116.515 119.914 0.014 0.000 2.789 153 V HA 0.287 4.406 4.120 -0.000 0.000 0.311 153 V C 1.203 177.296 176.094 -0.003 0.000 1.073 153 V CA -0.876 61.426 62.300 0.003 0.000 0.921 153 V CB 1.640 33.462 31.823 -0.001 0.000 1.009 153 V HN -0.027 nan 8.190 nan 0.000 0.426 154 T N 2.427 116.978 114.554 -0.006 0.000 2.624 154 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 154 T C -0.688 174.005 174.700 -0.011 0.000 1.041 154 T CA 2.521 64.617 62.100 -0.006 0.000 1.159 154 T CB -1.307 67.558 68.868 -0.005 0.000 0.863 154 T HN 0.885 nan 8.240 nan 0.000 0.434 155 P HA 0.210 nan 4.420 nan 0.000 0.272 155 P C -0.562 176.729 177.300 -0.015 0.000 1.240 155 P CA 0.077 63.164 63.100 -0.020 0.000 0.791 155 P CB 0.421 32.103 31.700 -0.030 0.000 0.978 156 T N 1.145 115.691 114.554 -0.014 0.000 2.910 156 T HA 0.472 4.822 4.350 -0.000 0.000 0.293 156 T C 0.480 175.173 174.700 -0.011 0.000 1.015 156 T CA -0.016 62.078 62.100 -0.009 0.000 1.094 156 T CB 0.118 68.982 68.868 -0.007 0.000 0.968 156 T HN 0.236 nan 8.240 nan 0.000 0.521 157 I N 2.162 122.728 120.570 -0.007 0.000 3.042 157 I HA 0.420 4.590 4.170 -0.000 0.000 0.310 157 I C -0.384 175.733 176.117 -0.000 0.000 1.117 157 I CA -1.124 60.169 61.300 -0.011 0.000 1.003 157 I CB 2.343 40.330 38.000 -0.022 0.000 1.228 157 I HN 0.434 nan 8.210 nan 0.000 0.443 158 N N 4.241 122.939 118.700 -0.002 0.000 2.407 158 N HA 0.455 5.195 4.740 -0.000 0.000 0.277 158 N C -1.280 174.243 175.510 0.021 0.000 0.995 158 N CA -0.387 52.671 53.050 0.013 0.000 0.903 158 N CB 1.501 39.995 38.487 0.013 0.000 1.218 158 N HN 0.466 nan 8.380 nan 0.000 0.487 159 I N 2.476 123.081 120.570 0.059 0.000 2.291 159 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 159 I C 0.107 176.289 176.117 0.108 0.000 1.064 159 I CA -0.405 60.971 61.300 0.126 0.000 1.269 159 I CB 0.644 38.758 38.000 0.190 0.000 1.418 159 I HN 0.323 nan 8.210 nan 0.000 0.485 160 D N 5.107 125.566 120.400 0.098 0.000 2.278 160 D HA 0.238 4.878 4.640 -0.000 0.000 0.245 160 D C -0.813 175.534 176.300 0.078 0.000 1.052 160 D CA -0.105 53.935 54.000 0.067 0.000 0.834 160 D CB 2.137 42.955 40.800 0.030 0.000 1.194 160 D HN 0.332 nan 8.370 nan 0.000 0.481 161 S N 2.092 117.825 115.700 0.055 0.000 2.451 161 S HA 0.520 4.990 4.470 -0.000 0.000 0.301 161 S C 0.350 174.967 174.600 0.028 0.000 1.116 161 S CA -0.420 57.805 58.200 0.040 0.000 1.093 161 S CB 1.188 64.409 63.200 0.034 0.000 1.017 161 S HN 0.437 nan 8.310 nan 0.000 0.482 162 S N 4.401 120.113 115.700 0.022 0.000 2.910 162 S HA 0.363 4.833 4.470 -0.000 0.000 0.167 162 S C -2.373 172.262 174.600 0.058 0.000 0.681 162 S CA -0.289 57.932 58.200 0.034 0.000 0.828 162 S CB -1.188 62.026 63.200 0.023 0.000 0.739 162 S HN 0.584 nan 8.310 nan 0.000 0.611 163 P HA 0.509 nan 4.420 nan 0.000 0.268 163 P C -1.397 175.953 177.300 0.084 0.000 1.282 163 P CA 0.486 63.645 63.100 0.098 0.000 0.880 163 P CB 0.417 32.204 31.700 0.144 0.000 0.971 164 A N 3.215 126.072 122.820 0.063 0.000 2.001 164 A HA 0.444 4.764 4.320 -0.000 0.000 0.259 164 A C 0.711 178.318 177.584 0.039 0.000 1.410 164 A CA -0.293 51.775 52.037 0.052 0.000 1.208 164 A CB -0.388 18.639 19.000 0.045 0.000 1.163 164 A HN 0.424 nan 8.150 nan 0.000 0.651 165 G N 0.282 109.105 108.800 0.038 0.000 3.518 165 G HA2 0.228 4.188 3.960 -0.000 0.000 0.273 165 G HA3 0.228 4.188 3.960 -0.000 0.000 0.273 165 G C 0.113 175.028 174.900 0.026 0.000 1.199 165 G CA -0.119 44.999 45.100 0.030 0.000 0.899 165 G HN 0.679 nan 8.290 nan 0.000 0.533 166 N N 1.129 119.845 118.700 0.027 0.000 3.324 166 N HA 0.444 5.184 4.740 -0.000 0.000 0.302 166 N C 0.574 176.094 175.510 0.017 0.000 1.360 166 N CA -0.481 52.582 53.050 0.023 0.000 1.190 166 N CB 1.053 39.556 38.487 0.027 0.000 1.462 166 N HN 0.278 nan 8.380 nan 0.000 0.532 167 A N 0.000 122.829 122.820 0.016 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.044 52.037 0.012 0.000 0.836 167 A CB 0.000 19.008 19.000 0.013 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486