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 2bo2_1_B DATA FIRST_RESID 4 DATA SEQUENCE GcARWcPQDS ScVNATAcRc NPGFSSFSEI ITTPMETcDD INEcATLSXX DATA SEQUENCE ScGKFSDcWN TEGSYDcVcS PGYEPVSGAK TFKNESENTc QDVDEcSSGQ DATA SEQUENCE HQcDSSTVcF NTVGSYScRc RPGWKPRHGI PNNQKDTVcE 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.870 174.900 -0.050 0.000 0.946 4 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 5 c N 0.285 118.841 118.600 -0.073 0.000 3.073 5 c HA 0.701 5.271 4.570 0.000 0.000 0.412 5 c C 0.518 174.494 174.090 -0.190 0.000 1.040 5 c CA 0.274 56.530 56.329 -0.123 0.000 1.254 5 c CB -0.298 42.150 42.510 -0.104 0.000 1.642 5 c HN 2.039 nan 8.230 nan 0.000 0.530 6 A N 4.986 127.617 122.820 -0.314 0.000 2.507 6 A HA 0.500 4.820 4.320 0.000 0.000 0.235 6 A C 0.893 178.142 177.584 -0.558 0.000 1.070 6 A CA 0.228 51.918 52.037 -0.578 0.000 0.768 6 A CB 0.363 18.657 19.000 -1.177 0.000 1.011 6 A HN 0.968 nan 8.150 nan 0.000 0.502 7 R N 0.758 120.949 120.500 -0.516 0.000 2.404 7 R HA 0.095 4.435 4.340 0.000 0.000 0.237 7 R C 0.995 177.189 176.300 -0.177 0.000 0.907 7 R CA 0.517 56.462 56.100 -0.259 0.000 1.063 7 R CB 0.241 30.487 30.300 -0.089 0.000 1.134 7 R HN 0.954 nan 8.270 nan 0.000 0.529 8 W N -1.093 120.202 121.300 -0.009 0.000 3.290 8 W HA 0.305 4.965 4.660 -0.000 0.000 0.287 8 W C -0.597 175.914 176.519 -0.013 0.000 1.288 8 W CA -1.261 56.078 57.345 -0.011 0.000 1.725 8 W CB -0.726 28.729 29.460 -0.008 0.000 1.103 8 W HN -0.208 nan 8.180 nan 0.000 0.670 9 c N 5.573 124.026 118.600 -0.246 0.000 2.334 9 c HA -0.039 4.531 4.570 0.000 0.000 0.395 9 c C -0.618 173.500 174.090 0.046 0.000 1.507 9 c CA -0.526 55.713 56.329 -0.150 0.000 1.494 9 c CB -0.718 41.625 42.510 -0.278 0.000 2.509 9 c HN 0.172 nan 8.230 nan 0.000 0.599 10 P HA -0.027 nan 4.420 nan 0.000 0.270 10 P C -0.441 176.855 177.300 -0.006 0.000 1.227 10 P CA 0.003 63.149 63.100 0.078 0.000 0.788 10 P CB 0.351 32.107 31.700 0.094 0.000 0.926 11 Q N 0.947 120.732 119.800 -0.024 0.000 2.330 11 Q HA -0.075 4.265 4.340 0.000 0.000 0.279 11 Q C -0.125 175.771 176.000 -0.173 0.000 1.024 11 Q CA 0.714 56.469 55.803 -0.081 0.000 0.900 11 Q CB -0.161 28.541 28.738 -0.061 0.000 1.221 11 Q HN 0.427 nan 8.270 nan 0.000 0.396 12 D N 1.096 121.340 120.400 -0.259 0.000 3.091 12 D HA -0.144 4.496 4.640 0.000 0.000 0.216 12 D C -0.818 175.285 176.300 -0.329 0.000 1.129 12 D CA 1.399 55.103 54.000 -0.492 0.000 0.913 12 D CB -1.342 38.862 40.800 -0.993 0.000 1.101 12 D HN 0.569 nan 8.370 nan 0.000 0.426 13 S N -1.580 114.017 115.700 -0.171 0.000 2.568 13 S HA 0.782 5.253 4.470 0.000 0.000 0.293 13 S C -0.413 174.131 174.600 -0.093 0.000 1.089 13 S CA -0.418 57.725 58.200 -0.096 0.000 0.945 13 S CB 3.118 66.292 63.200 -0.043 0.000 1.077 13 S HN -0.061 nan 8.310 nan 0.000 0.485 14 S N 1.196 116.851 115.700 -0.075 0.000 2.521 14 S HA 0.578 5.048 4.470 0.000 0.000 0.295 14 S C 0.409 174.947 174.600 -0.103 0.000 1.098 14 S CA -0.726 57.422 58.200 -0.086 0.000 0.999 14 S CB 0.771 63.935 63.200 -0.060 0.000 1.034 14 S HN 1.194 nan 8.310 nan 0.000 0.483 15 c N 2.138 120.651 118.600 -0.146 0.000 2.801 15 c HA 0.498 5.068 4.570 0.000 0.000 0.376 15 c C 1.625 175.651 174.090 -0.106 0.000 1.323 15 c CA 0.220 56.443 56.329 -0.177 0.000 2.170 15 c CB -1.076 41.302 42.510 -0.220 0.000 2.650 15 c HN 0.800 nan 8.230 nan 0.000 0.736 16 V N -1.185 118.672 119.914 -0.095 0.000 3.359 16 V HA 0.364 4.484 4.120 0.000 0.000 0.270 16 V C -0.070 175.997 176.094 -0.046 0.000 1.583 16 V CA 0.558 62.827 62.300 -0.051 0.000 1.019 16 V CB -1.654 30.154 31.823 -0.025 0.000 0.831 16 V HN 1.143 nan 8.190 nan 0.000 0.426 17 N N -0.783 117.877 118.700 -0.065 0.000 3.395 17 N HA 0.595 5.335 4.740 0.000 0.000 0.293 17 N C 0.364 175.830 175.510 -0.074 0.000 1.489 17 N CA -0.137 52.884 53.050 -0.047 0.000 0.871 17 N CB 0.751 39.232 38.487 -0.010 0.000 1.649 17 N HN 0.100 nan 8.380 nan 0.000 0.501 18 A N -1.258 121.542 122.820 -0.034 0.000 2.235 18 A HA 0.124 4.444 4.320 0.000 0.000 0.208 18 A C 1.100 178.719 177.584 0.057 0.000 1.172 18 A CA 1.674 53.695 52.037 -0.026 0.000 0.786 18 A CB -1.157 17.851 19.000 0.013 0.000 0.804 18 A HN 0.729 nan 8.150 nan 0.000 0.479 19 T N -3.803 110.804 114.554 0.088 0.000 2.999 19 T HA 0.605 4.955 4.350 0.000 0.000 0.247 19 T C 0.684 175.595 174.700 0.352 0.000 1.012 19 T CA 0.560 62.811 62.100 0.252 0.000 1.048 19 T CB 0.164 69.133 68.868 0.169 0.000 1.020 19 T HN 0.642 nan 8.240 nan 0.000 0.478 20 A N -0.075 122.815 122.820 0.117 0.000 2.485 20 A HA 0.793 5.113 4.320 0.000 0.000 0.292 20 A C -0.660 176.883 177.584 -0.070 0.000 1.147 20 A CA -0.853 51.256 52.037 0.121 0.000 0.750 20 A CB 1.161 20.236 19.000 0.124 0.000 1.331 20 A HN 0.489 nan 8.150 nan 0.000 0.419 21 c N -0.877 117.714 118.600 -0.015 0.000 3.235 21 c HA 0.955 5.525 4.570 0.000 0.000 0.351 21 c C -0.077 174.016 174.090 0.005 0.000 1.520 21 c CA -0.735 55.553 56.329 -0.067 0.000 1.474 21 c CB 1.710 44.157 42.510 -0.106 0.000 2.019 21 c HN 0.960 nan 8.230 nan 0.000 0.446 22 R N -0.443 120.054 120.500 -0.005 0.000 2.536 22 R HA 0.441 4.781 4.340 0.000 0.000 0.269 22 R C -1.386 174.926 176.300 0.019 0.000 1.113 22 R CA -0.321 55.791 56.100 0.020 0.000 0.948 22 R CB 1.328 31.637 30.300 0.016 0.000 1.237 22 R HN 0.938 nan 8.270 nan 0.000 0.441 23 c N 2.867 121.495 118.600 0.046 0.000 2.597 23 c HA 0.032 4.602 4.570 0.000 0.000 0.412 23 c C 0.624 174.755 174.090 0.068 0.000 1.348 23 c CA -0.058 56.308 56.329 0.060 0.000 1.769 23 c CB -0.593 41.988 42.510 0.119 0.000 2.641 23 c HN 0.617 nan 8.230 nan 0.000 0.612 24 N N 3.062 121.797 118.700 0.059 0.000 2.467 24 N HA 0.271 5.011 4.740 0.000 0.000 0.262 24 N C -2.506 173.137 175.510 0.221 0.000 1.234 24 N CA -1.282 51.825 53.050 0.095 0.000 0.952 24 N CB 0.163 38.664 38.487 0.024 0.000 1.158 24 N HN 0.388 nan 8.380 nan 0.000 0.463 25 P HA 0.072 nan 4.420 nan 0.000 0.258 25 P C 0.614 178.028 177.300 0.189 0.000 1.187 25 P CA 0.830 64.015 63.100 0.142 0.000 0.767 25 P CB 0.121 31.877 31.700 0.093 0.000 0.770 26 G N 1.482 110.349 108.800 0.111 0.000 2.184 26 G HA2 -0.184 3.776 3.960 0.000 0.000 0.206 26 G HA3 -0.184 3.776 3.960 0.000 0.000 0.206 26 G C -0.232 174.480 174.900 -0.314 0.000 0.995 26 G CA -0.620 44.440 45.100 -0.066 0.000 0.651 26 G HN 0.402 nan 8.290 nan 0.000 0.511 27 F N 0.496 120.465 119.950 0.032 0.000 2.620 27 F HA 0.853 5.380 4.527 0.001 0.000 0.320 27 F C 0.359 176.176 175.800 0.029 0.000 1.069 27 F CA -0.303 57.716 58.000 0.031 0.000 0.953 27 F CB 2.336 41.355 39.000 0.032 0.000 1.322 27 F HN 0.387 nan 8.300 nan 0.000 0.479 28 S N 0.497 116.332 115.700 0.225 0.000 2.570 28 S HA 0.850 5.320 4.470 0.000 0.000 0.270 28 S C -1.415 173.267 174.600 0.136 0.000 1.149 28 S CA -0.406 57.876 58.200 0.136 0.000 0.837 28 S CB 1.547 64.789 63.200 0.071 0.000 1.124 28 S HN 0.936 nan 8.310 nan 0.000 0.465 29 S N 1.707 117.475 115.700 0.113 0.000 2.599 29 S HA 0.603 5.073 4.470 0.000 0.000 0.287 29 S C 0.420 175.108 174.600 0.146 0.000 1.105 29 S CA -0.761 57.523 58.200 0.140 0.000 0.899 29 S CB 0.848 64.132 63.200 0.140 0.000 1.100 29 S HN 0.813 nan 8.310 nan 0.000 0.482 30 F N 2.533 122.508 119.950 0.041 0.000 2.063 30 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 30 F C 1.060 176.878 175.800 0.030 0.000 1.109 30 F CA 1.829 59.848 58.000 0.031 0.000 1.212 30 F CB -0.208 38.807 39.000 0.026 0.000 0.973 30 F HN 0.608 nan 8.300 nan 0.000 0.480 31 S N 0.148 116.021 115.700 0.288 0.000 2.462 31 S HA 0.107 4.577 4.470 0.000 0.000 0.294 31 S C 0.872 175.534 174.600 0.104 0.000 1.144 31 S CA -0.380 57.926 58.200 0.175 0.000 1.088 31 S CB 1.575 64.895 63.200 0.201 0.000 1.009 31 S HN 0.444 nan 8.310 nan 0.000 0.484 32 E N 2.587 122.824 120.200 0.060 0.000 2.118 32 E HA -0.149 4.201 4.350 0.000 0.000 0.195 32 E C -0.139 176.499 176.600 0.062 0.000 0.992 32 E CA 1.109 57.539 56.400 0.049 0.000 0.804 32 E CB 0.124 29.841 29.700 0.029 0.000 0.741 32 E HN 0.538 nan 8.360 nan 0.000 0.458 33 I N 2.375 122.989 120.570 0.072 0.000 2.359 33 I HA 0.235 4.405 4.170 0.000 0.000 0.284 33 I C -0.211 175.972 176.117 0.109 0.000 1.018 33 I CA -0.736 60.611 61.300 0.078 0.000 1.173 33 I CB 1.115 39.155 38.000 0.068 0.000 1.326 33 I HN 0.061 nan 8.210 nan 0.000 0.462 34 I N 5.883 126.528 120.570 0.125 0.000 2.648 34 I HA -0.039 4.131 4.170 0.000 0.000 0.284 34 I C 1.511 177.785 176.117 0.262 0.000 1.153 34 I CA 0.872 62.279 61.300 0.179 0.000 1.426 34 I CB 0.908 39.023 38.000 0.192 0.000 1.381 34 I HN 0.695 nan 8.210 nan 0.000 0.571 35 T N -0.735 113.963 114.554 0.240 0.000 3.080 35 T HA 0.194 4.545 4.350 0.000 0.000 0.280 35 T C 0.494 175.144 174.700 -0.083 0.000 0.926 35 T CA -0.163 62.074 62.100 0.228 0.000 0.883 35 T CB 0.226 69.158 68.868 0.106 0.000 1.194 35 T HN 0.504 nan 8.240 nan 0.000 0.541 36 T N 3.005 117.501 114.554 -0.097 0.000 2.893 36 T HA 0.548 4.898 4.350 0.000 0.000 0.291 36 T C -2.323 172.281 174.700 -0.159 0.000 1.028 36 T CA -1.806 60.102 62.100 -0.320 0.000 0.995 36 T CB 2.317 71.081 68.868 -0.175 0.000 1.051 36 T HN -0.215 nan 8.240 nan 0.000 0.470 37 P HA 0.056 nan 4.420 nan 0.000 0.233 37 P C 0.990 178.307 177.300 0.028 0.000 1.167 37 P CA 0.603 63.730 63.100 0.045 0.000 0.770 37 P CB 0.068 31.762 31.700 -0.010 0.000 0.837 38 M N -0.831 118.748 119.600 -0.035 0.000 2.558 38 M HA 0.069 4.550 4.480 0.000 0.000 0.255 38 M C 0.764 177.064 176.300 -0.000 0.000 1.113 38 M CA 0.709 55.996 55.300 -0.022 0.000 1.097 38 M CB -0.753 31.815 32.600 -0.053 0.000 1.426 38 M HN -0.100 nan 8.290 nan 0.000 0.488 39 E N 0.888 121.102 120.200 0.024 0.000 2.366 39 E HA 0.246 4.596 4.350 0.000 0.000 0.266 39 E C 0.100 176.739 176.600 0.066 0.000 1.051 39 E CA -0.067 56.361 56.400 0.047 0.000 0.884 39 E CB 0.782 30.529 29.700 0.077 0.000 1.006 39 E HN 0.226 nan 8.360 nan 0.000 0.417 40 T N -1.335 113.260 114.554 0.069 0.000 2.863 40 T HA 0.390 4.740 4.350 0.000 0.000 0.285 40 T C -0.441 174.315 174.700 0.094 0.000 1.009 40 T CA -0.853 61.289 62.100 0.071 0.000 0.989 40 T CB 0.810 69.716 68.868 0.064 0.000 1.004 40 T HN 0.391 nan 8.240 nan 0.000 0.455 41 c N 3.896 122.544 118.600 0.079 0.000 2.203 41 c HA 0.440 5.010 4.570 0.000 0.000 0.325 41 c C 0.111 174.334 174.090 0.222 0.000 1.156 41 c CA -0.716 55.682 56.329 0.115 0.000 1.597 41 c CB -1.368 41.151 42.510 0.015 0.000 2.148 41 c HN 0.822 nan 8.230 nan 0.000 0.472 42 D N 1.899 122.453 120.400 0.256 0.000 2.225 42 D HA 0.136 4.776 4.640 0.000 0.000 0.249 42 D C -0.228 176.253 176.300 0.301 0.000 1.052 42 D CA 0.008 54.176 54.000 0.280 0.000 0.909 42 D CB 1.359 42.250 40.800 0.152 0.000 1.186 42 D HN 0.595 nan 8.370 nan 0.000 0.431 43 D N 1.203 121.707 120.400 0.173 0.000 2.458 43 D HA 0.007 4.647 4.640 0.000 0.000 0.243 43 D C -0.147 176.035 176.300 -0.196 0.000 1.146 43 D CA 0.061 53.855 54.000 -0.343 0.000 0.877 43 D CB 0.489 41.090 40.800 -0.332 0.000 1.176 43 D HN 0.221 nan 8.370 nan 0.000 0.461 44 I N 3.090 123.506 120.570 -0.257 0.000 2.581 44 I HA 0.098 4.269 4.170 0.000 0.000 0.288 44 I C 0.576 176.620 176.117 -0.122 0.000 1.047 44 I CA -0.489 60.731 61.300 -0.132 0.000 1.374 44 I CB 0.847 38.785 38.000 -0.103 0.000 1.423 44 I HN 0.452 nan 8.210 nan 0.000 0.549 45 N N 4.505 123.150 118.700 -0.091 0.000 2.609 45 N HA 0.141 4.881 4.740 0.000 0.000 0.234 45 N C 0.292 175.729 175.510 -0.122 0.000 1.001 45 N CA -0.250 52.746 53.050 -0.090 0.000 0.926 45 N CB 0.947 39.389 38.487 -0.075 0.000 1.130 45 N HN 0.437 nan 8.380 nan 0.000 0.510 46 E N 0.961 121.064 120.200 -0.162 0.000 2.347 46 E HA 0.014 4.364 4.350 0.000 0.000 0.196 46 E C 0.685 177.102 176.600 -0.305 0.000 1.008 46 E CA 0.843 57.063 56.400 -0.300 0.000 0.852 46 E CB 0.083 29.422 29.700 -0.602 0.000 0.783 46 E HN 0.549 nan 8.360 nan 0.000 0.505 47 c N 1.219 119.690 118.600 -0.215 0.000 2.396 47 c HA 0.567 5.137 4.570 0.000 0.000 0.334 47 c C 1.020 175.020 174.090 -0.148 0.000 1.313 47 c CA -0.971 55.248 56.329 -0.184 0.000 1.719 47 c CB -1.812 40.605 42.510 -0.155 0.000 1.893 47 c HN 0.299 nan 8.230 nan 0.000 0.589 48 A N 0.929 123.668 122.820 -0.135 0.000 2.304 48 A HA 0.474 4.794 4.320 0.000 0.000 0.271 48 A C 1.488 179.013 177.584 -0.099 0.000 1.091 48 A CA 0.137 52.111 52.037 -0.105 0.000 0.812 48 A CB 0.290 19.237 19.000 -0.089 0.000 1.056 48 A HN 0.485 nan 8.150 nan 0.000 0.489 49 T N 1.593 116.098 114.554 -0.082 0.000 2.635 49 T HA -0.206 4.144 4.350 0.000 0.000 0.267 49 T C 1.565 176.223 174.700 -0.069 0.000 1.040 49 T CA 2.255 64.312 62.100 -0.073 0.000 1.156 49 T CB -0.529 68.303 68.868 -0.059 0.000 0.863 49 T HN 0.460 nan 8.240 nan 0.000 0.430 50 L N 0.846 122.030 121.223 -0.065 0.000 2.270 50 L HA 0.132 4.472 4.340 0.000 0.000 0.210 50 L C 1.713 178.540 176.870 -0.071 0.000 1.104 50 L CA 0.206 55.010 54.840 -0.060 0.000 0.804 50 L CB -0.700 41.329 42.059 -0.051 0.000 0.937 50 L HN 0.065 nan 8.230 nan 0.000 0.450 55 c N 1.336 119.936 118.600 -0.001 0.000 2.429 55 c HA 0.462 5.032 4.570 0.000 0.000 0.277 55 c C 1.706 175.899 174.090 0.172 0.000 1.262 55 c CA 1.070 57.450 56.329 0.085 0.000 1.733 55 c CB -1.388 41.149 42.510 0.046 0.000 2.010 55 c HN 1.192 nan 8.230 nan 0.000 0.483 56 G N -0.309 108.541 108.800 0.083 0.000 2.291 56 G HA2 0.180 4.140 3.960 0.000 0.000 0.249 56 G HA3 0.180 4.140 3.960 0.000 0.000 0.249 56 G C -1.414 173.438 174.900 -0.080 0.000 1.340 56 G CA -0.407 44.708 45.100 0.025 0.000 1.017 56 G HN 0.467 nan 8.290 nan 0.000 0.470 57 K N -0.426 119.860 120.400 -0.190 0.000 2.401 57 K HA 0.539 4.859 4.320 0.000 0.000 0.278 57 K C 0.197 176.522 176.600 -0.458 0.000 1.018 57 K CA 0.253 56.212 56.287 -0.546 0.000 0.981 57 K CB -0.144 31.913 32.500 -0.739 0.000 0.933 57 K HN 1.279 nan 8.250 nan 0.000 0.477 58 F N -0.791 119.023 119.950 -0.228 0.000 3.082 58 F HA -0.313 4.213 4.527 -0.001 0.000 0.272 58 F C 0.138 175.825 175.800 -0.188 0.000 0.936 58 F CA 0.689 58.413 58.000 -0.460 0.000 0.920 58 F CB -1.945 36.368 39.000 -1.145 0.000 0.901 58 F HN 0.575 nan 8.300 nan 0.000 0.695 59 S N -0.314 115.422 115.700 0.060 0.000 2.532 59 S HA 0.645 5.115 4.470 0.000 0.000 0.301 59 S C -0.553 174.113 174.600 0.111 0.000 1.083 59 S CA -0.742 57.567 58.200 0.182 0.000 1.025 59 S CB 1.495 64.892 63.200 0.329 0.000 1.056 59 S HN 0.195 nan 8.310 nan 0.000 0.494 60 D N 1.638 122.128 120.400 0.150 0.000 2.646 60 D HA 0.300 4.940 4.640 0.000 0.000 0.245 60 D C -0.945 175.417 176.300 0.104 0.000 1.099 60 D CA -0.209 53.852 54.000 0.101 0.000 0.849 60 D CB 1.617 42.523 40.800 0.176 0.000 1.448 60 D HN 0.500 nan 8.370 nan 0.000 0.489 61 c N 2.888 121.463 118.600 -0.041 0.000 2.347 61 c HA 0.509 5.079 4.570 0.000 0.000 0.353 61 c C -0.872 173.154 174.090 -0.106 0.000 1.273 61 c CA -0.538 55.778 56.329 -0.022 0.000 1.861 61 c CB -0.987 41.464 42.510 -0.099 0.000 2.420 61 c HN 0.537 nan 8.230 nan 0.000 0.542 62 W N 5.977 127.285 121.300 0.015 0.000 2.424 62 W HA 0.340 5.001 4.660 0.001 0.000 0.318 62 W C 0.048 176.591 176.519 0.040 0.000 1.016 62 W CA -0.286 57.067 57.345 0.015 0.000 1.268 62 W CB 0.654 30.115 29.460 0.003 0.000 1.297 62 W HN 0.688 nan 8.180 nan 0.000 0.428 63 N N 2.030 120.833 118.700 0.171 0.000 2.525 63 N HA 0.486 5.226 4.740 0.000 0.000 0.271 63 N C -0.243 175.349 175.510 0.136 0.000 1.194 63 N CA 0.392 53.517 53.050 0.126 0.000 0.964 63 N CB 0.870 39.373 38.487 0.025 0.000 1.126 63 N HN 0.344 nan 8.380 nan 0.000 0.452 64 T N -0.603 114.004 114.554 0.087 0.000 2.896 64 T HA 0.316 4.666 4.350 0.000 0.000 0.297 64 T C -0.583 174.115 174.700 -0.003 0.000 1.108 64 T CA -0.975 61.159 62.100 0.056 0.000 1.004 64 T CB 1.124 70.020 68.868 0.047 0.000 1.159 64 T HN 0.313 nan 8.240 nan 0.000 0.499 65 E N 0.962 121.172 120.200 0.017 0.000 1.939 65 E HA 0.336 4.687 4.350 0.000 0.000 0.259 65 E C 1.213 177.808 176.600 -0.009 0.000 1.259 65 E CA 1.100 57.507 56.400 0.010 0.000 0.971 65 E CB -0.067 29.703 29.700 0.117 0.000 1.055 65 E HN 1.149 nan 8.360 nan 0.000 0.420 66 G N 1.495 110.096 108.800 -0.332 0.000 2.192 66 G HA2 -0.197 3.763 3.960 0.000 0.000 0.193 66 G HA3 -0.197 3.763 3.960 0.000 0.000 0.193 66 G C 0.443 175.253 174.900 -0.149 0.000 0.999 66 G CA 0.129 45.033 45.100 -0.328 0.000 0.659 66 G HN 0.567 nan 8.290 nan 0.000 0.503 67 S N -1.802 113.836 115.700 -0.103 0.000 2.715 67 S HA 0.726 5.196 4.470 0.000 0.000 0.284 67 S C -1.699 172.949 174.600 0.079 0.000 1.216 67 S CA 0.383 58.572 58.200 -0.018 0.000 0.970 67 S CB 0.672 63.837 63.200 -0.058 0.000 1.273 67 S HN 1.865 nan 8.310 nan 0.000 0.509 68 Y N 0.263 120.537 120.300 -0.044 0.000 2.656 68 Y HA 0.831 5.381 4.550 0.000 0.000 0.334 68 Y C -2.025 173.858 175.900 -0.028 0.000 1.179 68 Y CA -0.840 57.244 58.100 -0.027 0.000 1.050 68 Y CB 1.013 39.446 38.460 -0.046 0.000 1.308 68 Y HN 0.497 nan 8.280 nan 0.000 0.456 69 D N 1.009 121.441 120.400 0.053 0.000 2.857 69 D HA 0.395 5.035 4.640 0.000 0.000 0.227 69 D C -1.546 174.763 176.300 0.016 0.000 1.192 69 D CA -0.148 53.788 54.000 -0.107 0.000 0.857 69 D CB 2.535 43.288 40.800 -0.078 0.000 1.645 69 D HN 0.789 nan 8.370 nan 0.000 0.482 70 c N 2.083 120.518 118.600 -0.276 0.000 2.255 70 c HA 0.612 5.182 4.570 0.000 0.000 0.326 70 c C 0.283 174.036 174.090 -0.561 0.000 1.258 70 c CA -0.627 55.368 56.329 -0.556 0.000 1.676 70 c CB -0.159 41.567 42.510 -1.307 0.000 2.314 70 c HN 0.348 nan 8.230 nan 0.000 0.509 71 V N 1.318 121.192 119.914 -0.067 0.000 2.735 71 V HA 0.588 4.708 4.120 0.000 0.000 0.310 71 V C 0.099 176.371 176.094 0.297 0.000 1.061 71 V CA -0.824 61.566 62.300 0.149 0.000 0.913 71 V CB 0.654 32.521 31.823 0.074 0.000 1.005 71 V HN 0.865 nan 8.190 nan 0.000 0.428 72 c N 3.270 122.083 118.600 0.356 0.000 2.657 72 c HA 0.360 4.931 4.570 0.000 0.000 0.420 72 c C 1.371 175.625 174.090 0.273 0.000 1.323 72 c CA 0.208 56.726 56.329 0.316 0.000 1.894 72 c CB -0.312 42.366 42.510 0.280 0.000 2.681 72 c HN 1.046 nan 8.230 nan 0.000 0.613 73 S N 4.526 120.385 115.700 0.264 0.000 2.585 73 S HA 0.218 4.688 4.470 0.000 0.000 0.273 73 S C -2.361 172.471 174.600 0.387 0.000 1.339 73 S CA -0.584 57.792 58.200 0.293 0.000 1.028 73 S CB 0.083 63.420 63.200 0.228 0.000 0.906 73 S HN 0.575 nan 8.310 nan 0.000 0.528 74 P HA 0.151 nan 4.420 nan 0.000 0.262 74 P C 0.958 178.382 177.300 0.208 0.000 1.182 74 P CA 1.228 64.456 63.100 0.213 0.000 0.761 74 P CB 0.026 31.822 31.700 0.161 0.000 0.795 75 G N 1.366 110.202 108.800 0.059 0.000 2.213 75 G HA2 -0.200 3.760 3.960 0.000 0.000 0.226 75 G HA3 -0.200 3.760 3.960 0.000 0.000 0.226 75 G C -0.481 174.146 174.900 -0.455 0.000 0.992 75 G CA -0.449 44.531 45.100 -0.200 0.000 0.632 75 G HN 0.448 nan 8.290 nan 0.000 0.511 76 Y N 0.351 120.647 120.300 -0.006 0.000 2.524 76 Y HA 0.798 5.347 4.550 -0.001 0.000 0.344 76 Y C 0.350 176.254 175.900 0.008 0.000 1.012 76 Y CA -1.069 57.004 58.100 -0.044 0.000 1.068 76 Y CB 1.805 40.230 38.460 -0.059 0.000 1.249 76 Y HN 0.174 nan 8.280 nan 0.000 0.468 77 E N 2.578 122.859 120.200 0.135 0.000 2.416 77 E HA 0.478 4.828 4.350 0.000 0.000 0.273 77 E C -2.904 173.742 176.600 0.078 0.000 0.935 77 E CA -2.601 53.854 56.400 0.092 0.000 0.784 77 E CB 2.696 32.420 29.700 0.040 0.000 1.301 77 E HN 0.227 nan 8.360 nan 0.000 0.454 78 P HA 0.079 nan 4.420 nan 0.000 0.292 78 P C 0.236 177.540 177.300 0.008 0.000 1.287 78 P CA -0.198 62.917 63.100 0.024 0.000 0.800 78 P CB 1.512 33.232 31.700 0.032 0.000 0.945 79 V N 2.709 122.618 119.914 -0.007 0.000 2.548 79 V HA -0.149 3.971 4.120 0.000 0.000 0.249 79 V C 2.109 178.197 176.094 -0.011 0.000 1.055 79 V CA 2.597 64.893 62.300 -0.008 0.000 1.065 79 V CB -1.057 30.760 31.823 -0.009 0.000 0.681 79 V HN 0.675 nan 8.190 nan 0.000 0.462 80 S N -0.002 115.686 115.700 -0.020 0.000 2.754 80 S HA 0.236 4.706 4.470 0.000 0.000 0.223 80 S C 1.726 176.325 174.600 -0.003 0.000 0.951 80 S CA 0.511 58.702 58.200 -0.015 0.000 0.954 80 S CB -0.014 63.170 63.200 -0.027 0.000 0.780 80 S HN 0.955 nan 8.310 nan 0.000 0.509 81 G N 1.062 109.864 108.800 0.003 0.000 2.238 81 G HA2 -0.307 3.653 3.960 0.000 0.000 0.270 81 G HA3 -0.307 3.653 3.960 0.000 0.000 0.270 81 G C 0.386 175.300 174.900 0.023 0.000 0.977 81 G CA 0.097 45.204 45.100 0.011 0.000 0.639 81 G HN 1.493 nan 8.290 nan 0.000 0.544 82 A N 0.727 123.563 122.820 0.028 0.000 2.797 82 A HA 0.562 4.882 4.320 0.000 0.000 0.296 82 A C 1.481 179.126 177.584 0.101 0.000 1.580 82 A CA 0.984 53.055 52.037 0.056 0.000 1.277 82 A CB -0.167 18.868 19.000 0.058 0.000 1.101 82 A HN 0.857 nan 8.150 nan 0.000 0.562 83 K N 0.748 121.198 120.400 0.084 0.000 2.360 83 K HA -0.041 4.279 4.320 0.000 0.000 0.201 83 K C -0.046 176.642 176.600 0.147 0.000 1.046 83 K CA 1.283 57.629 56.287 0.099 0.000 0.940 83 K CB -0.162 32.366 32.500 0.047 0.000 0.748 83 K HN 0.374 nan 8.250 nan 0.000 0.465 84 T N 1.089 115.737 114.554 0.157 0.000 2.928 84 T HA 0.489 4.839 4.350 0.000 0.000 0.296 84 T C -1.192 173.639 174.700 0.218 0.000 1.000 84 T CA -0.928 61.252 62.100 0.133 0.000 0.989 84 T CB 0.823 69.696 68.868 0.008 0.000 1.005 84 T HN 0.280 nan 8.240 nan 0.000 0.442 85 F N 1.079 121.035 119.950 0.009 0.000 2.691 85 F HA 0.807 5.334 4.527 -0.000 0.000 0.334 85 F C 0.539 176.340 175.800 0.003 0.000 1.107 85 F CA -1.162 56.843 58.000 0.008 0.000 0.991 85 F CB 1.149 40.169 39.000 0.033 0.000 1.400 85 F HN 0.103 nan 8.300 nan 0.000 0.503 86 K N -0.173 120.275 120.400 0.081 0.000 2.424 86 K HA 0.217 4.537 4.320 0.000 0.000 0.198 86 K C -0.515 176.213 176.600 0.213 0.000 1.190 86 K CA 0.409 56.702 56.287 0.010 0.000 0.935 86 K CB -0.013 32.476 32.500 -0.019 0.000 1.087 86 K HN 0.865 nan 8.250 nan 0.000 0.524 87 N N -0.747 118.139 118.700 0.310 0.000 2.902 87 N HA 0.179 4.919 4.740 0.000 0.000 0.268 87 N C 0.342 176.071 175.510 0.365 0.000 1.450 87 N CA -0.524 52.694 53.050 0.280 0.000 0.819 87 N CB 1.622 40.215 38.487 0.176 0.000 1.540 87 N HN -0.279 nan 8.380 nan 0.000 0.545 88 E N 0.399 120.729 120.200 0.217 0.000 2.049 88 E HA -0.243 4.107 4.350 0.000 0.000 0.198 88 E C 1.892 178.539 176.600 0.077 0.000 1.007 88 E CA 2.546 59.035 56.400 0.149 0.000 0.809 88 E CB -0.139 29.605 29.700 0.073 0.000 0.749 88 E HN 0.700 nan 8.360 nan 0.000 0.450 89 S N 0.832 116.572 115.700 0.067 0.000 2.407 89 S HA -0.244 4.226 4.470 0.000 0.000 0.235 89 S C 1.414 176.015 174.600 0.001 0.000 1.036 89 S CA 1.695 59.913 58.200 0.030 0.000 1.013 89 S CB -0.443 62.780 63.200 0.039 0.000 0.820 89 S HN 0.290 nan 8.310 nan 0.000 0.476 90 E N 1.222 121.439 120.200 0.027 0.000 2.437 90 E HA 0.214 4.564 4.350 0.000 0.000 0.189 90 E C -0.063 176.301 176.600 -0.393 0.000 1.054 90 E CA -0.354 56.017 56.400 -0.049 0.000 0.874 90 E CB -0.105 29.665 29.700 0.117 0.000 1.011 90 E HN 0.409 nan 8.360 nan 0.000 0.474 91 N N 1.836 120.279 118.700 -0.429 0.000 2.420 91 N HA -0.011 4.729 4.740 0.000 0.000 0.262 91 N C -0.008 175.279 175.510 -0.372 0.000 1.144 91 N CA 0.396 53.029 53.050 -0.694 0.000 0.952 91 N CB 0.917 39.227 38.487 -0.296 0.000 1.081 91 N HN 0.036 nan 8.380 nan 0.000 0.480 92 T N -0.417 113.906 114.554 -0.385 0.000 3.252 92 T HA 0.225 4.576 4.350 0.000 0.000 0.286 92 T C 0.473 175.144 174.700 -0.049 0.000 1.013 92 T CA -0.508 61.501 62.100 -0.151 0.000 0.914 92 T CB -1.089 67.706 68.868 -0.121 0.000 1.131 92 T HN 0.311 nan 8.240 nan 0.000 0.529 93 c N 3.425 122.020 118.600 -0.008 0.000 2.653 93 c HA 0.612 5.182 4.570 0.000 0.000 0.421 93 c C 0.527 174.751 174.090 0.222 0.000 1.334 93 c CA -0.438 55.985 56.329 0.157 0.000 1.885 93 c CB -0.703 41.964 42.510 0.261 0.000 2.645 93 c HN 0.881 nan 8.230 nan 0.000 0.601 94 Q N 0.948 120.834 119.800 0.144 0.000 2.590 94 Q HA 0.484 4.824 4.340 0.000 0.000 0.295 94 Q C -1.649 174.345 176.000 -0.010 0.000 0.973 94 Q CA -0.760 55.055 55.803 0.021 0.000 0.768 94 Q CB 1.088 29.842 28.738 0.027 0.000 1.479 94 Q HN 0.624 nan 8.270 nan 0.000 0.419 95 D N 0.092 120.379 120.400 -0.188 0.000 2.345 95 D HA 0.350 4.990 4.640 0.000 0.000 0.247 95 D C -0.933 175.228 176.300 -0.232 0.000 1.108 95 D CA -0.248 53.520 54.000 -0.386 0.000 0.894 95 D CB 1.255 41.856 40.800 -0.332 0.000 1.203 95 D HN 0.369 nan 8.370 nan 0.000 0.430 96 V N 3.867 123.624 119.914 -0.262 0.000 2.439 96 V HA 0.128 4.248 4.120 0.000 0.000 0.282 96 V C 0.181 176.208 176.094 -0.111 0.000 1.039 96 V CA -0.628 61.589 62.300 -0.140 0.000 0.913 96 V CB 1.534 33.292 31.823 -0.108 0.000 0.983 96 V HN 0.615 nan 8.190 nan 0.000 0.460 97 D N 3.692 124.043 120.400 -0.082 0.000 2.517 97 D HA 0.122 4.762 4.640 0.000 0.000 0.220 97 D C 1.041 177.293 176.300 -0.080 0.000 1.158 97 D CA -0.157 53.799 54.000 -0.073 0.000 0.992 97 D CB 0.819 41.580 40.800 -0.066 0.000 1.058 97 D HN 0.593 nan 8.370 nan 0.000 0.516 98 E N 0.514 120.658 120.200 -0.093 0.000 2.396 98 E HA -0.132 4.218 4.350 0.000 0.000 0.200 98 E C 1.572 178.097 176.600 -0.126 0.000 1.023 98 E CA 0.730 57.035 56.400 -0.158 0.000 0.857 98 E CB 0.075 29.602 29.700 -0.289 0.000 0.775 98 E HN 0.523 nan 8.360 nan 0.000 0.525 99 c N -0.779 117.753 118.600 -0.113 0.000 2.793 99 c HA 0.019 4.590 4.570 0.000 0.000 0.285 99 c C 2.664 176.745 174.090 -0.015 0.000 1.325 99 c CA 0.492 56.786 56.329 -0.059 0.000 1.694 99 c CB -0.792 41.577 42.510 -0.235 0.000 2.151 99 c HN 0.358 nan 8.230 nan 0.000 0.532 100 S N 2.333 117.991 115.700 -0.070 0.000 2.374 100 S HA -0.184 4.286 4.470 0.000 0.000 0.227 100 S C 1.761 176.328 174.600 -0.055 0.000 1.037 100 S CA 1.944 60.107 58.200 -0.063 0.000 1.024 100 S CB -0.651 62.511 63.200 -0.063 0.000 0.861 100 S HN 0.816 nan 8.310 nan 0.000 0.456 101 S N 0.722 116.387 115.700 -0.059 0.000 2.701 101 S HA 0.351 4.821 4.470 0.000 0.000 0.220 101 S C 1.459 176.003 174.600 -0.092 0.000 0.954 101 S CA 0.394 58.554 58.200 -0.067 0.000 0.936 101 S CB -0.555 62.606 63.200 -0.065 0.000 0.777 101 S HN 0.760 nan 8.310 nan 0.000 0.518 102 G N 1.271 110.015 108.800 -0.094 0.000 2.309 102 G HA2 -0.378 3.582 3.960 0.000 0.000 0.286 102 G HA3 -0.378 3.582 3.960 0.000 0.000 0.286 102 G C 0.646 175.360 174.900 -0.310 0.000 1.002 102 G CA 0.935 45.913 45.100 -0.202 0.000 0.786 102 G HN 0.595 nan 8.290 nan 0.000 0.511 103 Q N -0.795 118.870 119.800 -0.226 0.000 2.187 103 Q HA 0.042 4.382 4.340 0.000 0.000 0.199 103 Q C 1.556 177.392 176.000 -0.274 0.000 0.957 103 Q CA 0.832 56.514 55.803 -0.202 0.000 0.857 103 Q CB -0.016 28.652 28.738 -0.116 0.000 0.929 103 Q HN 1.026 nan 8.270 nan 0.000 0.453 104 H N -0.588 118.265 119.070 -0.362 0.000 2.935 104 H HA -0.004 4.552 4.556 0.000 0.000 0.376 104 H C -0.365 174.826 175.328 -0.228 0.000 1.307 104 H CA 0.378 56.076 56.048 -0.583 0.000 1.442 104 H CB 0.332 29.515 29.762 -0.965 0.000 1.427 104 H HN -0.066 nan 8.280 nan 0.000 0.615 105 Q N 0.841 120.688 119.800 0.078 0.000 3.048 105 Q HA 0.308 4.648 4.340 0.000 0.000 0.337 105 Q C -1.248 174.889 176.000 0.227 0.000 0.845 105 Q CA -0.456 55.408 55.803 0.102 0.000 0.942 105 Q CB 0.785 29.583 28.738 0.100 0.000 1.454 105 Q HN 0.529 nan 8.270 nan 0.000 0.392 106 c N 0.879 119.684 118.600 0.342 0.000 2.401 106 c HA 0.250 4.820 4.570 0.000 0.000 0.365 106 c C 0.848 175.004 174.090 0.109 0.000 1.250 106 c CA -0.588 55.869 56.329 0.213 0.000 2.131 106 c CB 0.405 42.988 42.510 0.121 0.000 2.445 106 c HN 0.636 nan 8.230 nan 0.000 0.550 107 D N 1.254 121.693 120.400 0.065 0.000 2.406 107 D HA 0.001 4.641 4.640 0.000 0.000 0.234 107 D C 1.166 177.458 176.300 -0.013 0.000 1.196 107 D CA 0.383 54.400 54.000 0.029 0.000 0.881 107 D CB 0.884 41.702 40.800 0.030 0.000 1.205 107 D HN 0.643 nan 8.370 nan 0.000 0.453 108 S N 0.340 116.025 115.700 -0.026 0.000 2.442 108 S HA -0.167 4.304 4.470 0.000 0.000 0.236 108 S C 1.748 176.217 174.600 -0.219 0.000 1.007 108 S CA 0.900 59.053 58.200 -0.077 0.000 0.965 108 S CB -0.335 62.845 63.200 -0.033 0.000 0.773 108 S HN 0.548 nan 8.310 nan 0.000 0.504 109 S N 1.095 116.661 115.700 -0.224 0.000 2.603 109 S HA 0.097 4.567 4.470 0.000 0.000 0.220 109 S C 0.849 175.173 174.600 -0.460 0.000 0.967 109 S CA 0.207 58.092 58.200 -0.524 0.000 0.920 109 S CB -0.486 62.682 63.200 -0.053 0.000 0.773 109 S HN 0.644 nan 8.310 nan 0.000 0.529 110 T N -0.872 113.538 114.554 -0.240 0.000 2.942 110 T HA 0.700 5.050 4.350 0.000 0.000 0.289 110 T C -0.698 173.914 174.700 -0.146 0.000 1.044 110 T CA -0.676 61.334 62.100 -0.150 0.000 1.023 110 T CB 1.750 70.594 68.868 -0.041 0.000 1.123 110 T HN 0.405 nan 8.240 nan 0.000 0.512 111 V N 1.500 121.359 119.914 -0.090 0.000 2.487 111 V HA 0.537 4.658 4.120 0.000 0.000 0.298 111 V C 0.295 176.285 176.094 -0.172 0.000 1.028 111 V CA -1.034 61.175 62.300 -0.151 0.000 0.860 111 V CB 0.402 32.138 31.823 -0.145 0.000 0.991 111 V HN 1.367 nan 8.190 nan 0.000 0.427 112 c N 7.025 125.378 118.600 -0.411 0.000 2.665 112 c HA 0.451 5.021 4.570 0.000 0.000 0.416 112 c C -0.290 173.536 174.090 -0.441 0.000 1.305 112 c CA 0.320 56.349 56.329 -0.501 0.000 1.903 112 c CB -1.036 40.816 42.510 -1.097 0.000 2.704 112 c HN 0.802 nan 8.230 nan 0.000 0.629 113 F N 4.677 124.550 119.950 -0.128 0.000 2.671 113 F HA 0.312 4.840 4.527 0.001 0.000 0.332 113 F C 0.135 175.927 175.800 -0.014 0.000 1.189 113 F CA -0.507 57.455 58.000 -0.065 0.000 0.988 113 F CB 0.654 39.629 39.000 -0.041 0.000 1.258 113 F HN 0.624 nan 8.300 nan 0.000 0.471 114 N N 1.713 120.470 118.700 0.096 0.000 2.453 114 N HA 0.436 5.176 4.740 0.000 0.000 0.253 114 N C -0.424 175.142 175.510 0.093 0.000 1.252 114 N CA 0.365 53.460 53.050 0.076 0.000 0.917 114 N CB 0.884 39.371 38.487 0.001 0.000 1.117 114 N HN 0.662 nan 8.380 nan 0.000 0.442 115 T N -2.073 112.517 114.554 0.060 0.000 2.900 115 T HA 0.357 4.707 4.350 0.000 0.000 0.303 115 T C -0.648 174.040 174.700 -0.020 0.000 1.142 115 T CA -0.926 61.194 62.100 0.033 0.000 1.007 115 T CB 0.526 69.415 68.868 0.035 0.000 1.156 115 T HN 0.063 nan 8.240 nan 0.000 0.490 116 V N 2.754 122.666 119.914 -0.003 0.000 2.266 116 V HA 0.524 4.644 4.120 0.000 0.000 0.240 116 V C 1.540 177.623 176.094 -0.018 0.000 1.225 116 V CA 1.003 63.290 62.300 -0.022 0.000 1.237 116 V CB -0.986 30.885 31.823 0.080 0.000 1.343 116 V HN 1.415 nan 8.190 nan 0.000 0.496 117 G N 2.309 110.969 108.800 -0.234 0.000 3.876 117 G HA2 -0.102 3.858 3.960 0.000 0.000 0.203 117 G HA3 -0.102 3.858 3.960 0.000 0.000 0.203 117 G C 0.294 175.064 174.900 -0.217 0.000 1.162 117 G CA 0.523 45.486 45.100 -0.228 0.000 0.903 117 G HN 0.702 nan 8.290 nan 0.000 0.390 118 S N -1.291 114.347 115.700 -0.103 0.000 4.199 118 S HA 0.832 5.302 4.470 0.000 0.000 0.257 118 S C -1.313 173.318 174.600 0.052 0.000 1.079 118 S CA 0.647 58.808 58.200 -0.065 0.000 1.498 118 S CB 0.772 63.903 63.200 -0.115 0.000 1.260 118 S HN 1.752 nan 8.310 nan 0.000 0.749 119 Y N 0.311 120.593 120.300 -0.031 0.000 2.702 119 Y HA 0.713 5.264 4.550 0.002 0.000 0.336 119 Y C -1.133 174.767 175.900 0.001 0.000 1.203 119 Y CA -0.698 57.392 58.100 -0.017 0.000 1.072 119 Y CB 0.592 39.037 38.460 -0.025 0.000 1.327 119 Y HN 0.653 nan 8.280 nan 0.000 0.456 120 S N 0.268 116.128 115.700 0.265 0.000 2.595 120 S HA 0.837 5.307 4.470 0.000 0.000 0.281 120 S C -1.497 173.245 174.600 0.237 0.000 1.117 120 S CA -0.747 57.544 58.200 0.151 0.000 0.873 120 S CB 1.352 64.589 63.200 0.062 0.000 1.108 120 S HN 1.030 nan 8.310 nan 0.000 0.477 121 c N 1.557 120.250 118.600 0.155 0.000 2.322 121 c HA 0.751 5.321 4.570 0.000 0.000 0.324 121 c C 0.400 174.550 174.090 0.100 0.000 1.284 121 c CA -0.722 55.682 56.329 0.126 0.000 1.606 121 c CB 0.157 42.728 42.510 0.103 0.000 2.251 121 c HN 0.902 nan 8.230 nan 0.000 0.502 122 R N 0.934 121.519 120.500 0.143 0.000 2.637 122 R HA 0.513 4.854 4.340 0.000 0.000 0.291 122 R C -0.734 175.596 176.300 0.049 0.000 0.963 122 R CA -0.441 55.713 56.100 0.090 0.000 0.901 122 R CB 1.221 31.570 30.300 0.082 0.000 1.160 122 R HN 0.818 nan 8.270 nan 0.000 0.457 123 c N 2.540 121.155 118.600 0.025 0.000 2.563 123 c HA 0.020 4.590 4.570 0.000 0.000 0.411 123 c C 0.887 174.958 174.090 -0.033 0.000 1.386 123 c CA 0.167 56.504 56.329 0.013 0.000 1.703 123 c CB -0.681 41.880 42.510 0.084 0.000 2.596 123 c HN 0.686 nan 8.230 nan 0.000 0.605 124 R N 3.668 124.030 120.500 -0.231 0.000 2.643 124 R HA 0.183 4.523 4.340 0.000 0.000 0.270 124 R C -2.308 173.977 176.300 -0.025 0.000 1.061 124 R CA -0.802 55.116 56.100 -0.303 0.000 1.107 124 R CB 0.033 29.845 30.300 -0.814 0.000 0.999 124 R HN 0.462 nan 8.270 nan 0.000 0.460 125 P HA -0.099 nan 4.420 nan 0.000 0.258 125 P C 0.468 177.961 177.300 0.322 0.000 1.172 125 P CA 1.356 64.550 63.100 0.156 0.000 0.762 125 P CB 0.441 32.205 31.700 0.106 0.000 0.764 126 G N 1.307 110.276 108.800 0.281 0.000 2.213 126 G HA2 -0.182 3.778 3.960 0.000 0.000 0.226 126 G HA3 -0.182 3.778 3.960 0.000 0.000 0.226 126 G C -0.646 174.380 174.900 0.210 0.000 0.992 126 G CA -0.736 44.500 45.100 0.226 0.000 0.632 126 G HN 0.339 nan 8.290 nan 0.000 0.511 127 W N 1.259 122.560 121.300 0.001 0.000 2.469 127 W HA 0.825 5.484 4.660 -0.001 0.000 0.320 127 W C 0.211 176.721 176.519 -0.015 0.000 1.086 127 W CA -1.248 56.093 57.345 -0.006 0.000 1.211 127 W CB 1.061 30.519 29.460 -0.002 0.000 1.298 127 W HN -0.007 nan 8.180 nan 0.000 0.525 128 K N 3.532 124.025 120.400 0.155 0.000 2.138 128 K HA 0.475 4.795 4.320 0.000 0.000 0.263 128 K C -2.382 174.243 176.600 0.041 0.000 0.965 128 K CA -1.941 54.387 56.287 0.069 0.000 0.868 128 K CB 0.764 33.270 32.500 0.010 0.000 1.083 128 K HN -0.024 nan 8.250 nan 0.000 0.443 129 P HA 0.004 nan 4.420 nan 0.000 0.265 129 P C -0.970 176.246 177.300 -0.139 0.000 1.193 129 P CA -0.002 63.087 63.100 -0.019 0.000 0.765 129 P CB 0.506 32.202 31.700 -0.008 0.000 0.823 130 R N 3.909 124.327 120.500 -0.137 0.000 2.207 130 R HA 0.160 4.500 4.340 0.000 0.000 0.334 130 R C 0.686 176.887 176.300 -0.165 0.000 1.013 130 R CA -0.477 55.446 56.100 -0.296 0.000 0.858 130 R CB 0.175 30.382 30.300 -0.156 0.000 1.094 130 R HN 0.695 nan 8.270 nan 0.000 0.457 131 H N 1.398 120.487 119.070 0.031 0.000 2.757 131 H HA 0.075 4.630 4.556 -0.001 0.000 0.370 131 H C 0.643 175.983 175.328 0.021 0.000 1.172 131 H CA -0.298 55.764 56.048 0.024 0.000 1.426 131 H CB 0.729 30.502 29.762 0.019 0.000 1.438 131 H HN 0.765 nan 8.280 nan 0.000 0.612 132 G N 3.028 111.928 108.800 0.166 0.000 3.639 132 G HA2 0.178 4.139 3.960 0.000 0.000 0.279 132 G HA3 0.178 4.139 3.960 0.000 0.000 0.279 132 G C 0.358 175.307 174.900 0.080 0.000 1.312 132 G CA -0.446 44.739 45.100 0.141 0.000 1.355 132 G HN 0.514 nan 8.290 nan 0.000 0.595 133 I N 0.761 121.371 120.570 0.066 0.000 2.363 133 I HA 0.267 4.437 4.170 0.000 0.000 0.292 133 I C -2.260 173.873 176.117 0.026 0.000 1.075 133 I CA -3.366 57.957 61.300 0.038 0.000 1.333 133 I CB 0.100 38.119 38.000 0.032 0.000 1.415 133 I HN -0.108 nan 8.210 nan 0.000 0.502 134 P HA 0.110 nan 4.420 nan 0.000 0.271 134 P C -0.110 177.195 177.300 0.008 0.000 1.233 134 P CA -0.154 62.955 63.100 0.014 0.000 0.789 134 P CB 0.605 32.310 31.700 0.009 0.000 0.951 135 N N 1.469 120.171 118.700 0.003 0.000 2.476 135 N HA 0.180 4.920 4.740 0.000 0.000 0.275 135 N C 0.129 175.633 175.510 -0.011 0.000 1.190 135 N CA -0.097 52.953 53.050 0.000 0.000 0.977 135 N CB -0.052 38.434 38.487 -0.002 0.000 1.200 135 N HN 0.331 nan 8.380 nan 0.000 0.515 136 N N -0.218 118.476 118.700 -0.010 0.000 2.815 136 N HA -0.183 4.558 4.740 0.000 0.000 0.249 136 N C -1.591 173.911 175.510 -0.013 0.000 1.114 136 N CA 0.769 53.808 53.050 -0.018 0.000 0.717 136 N CB -1.099 37.359 38.487 -0.049 0.000 1.074 136 N HN 0.700 nan 8.380 nan 0.000 0.555 137 Q N -0.720 119.078 119.800 -0.003 0.000 2.458 137 Q HA 0.351 4.692 4.340 0.000 0.000 0.282 137 Q C 0.591 176.583 176.000 -0.013 0.000 1.106 137 Q CA -0.945 54.844 55.803 -0.023 0.000 0.814 137 Q CB 1.222 29.950 28.738 -0.017 0.000 1.425 137 Q HN 0.057 nan 8.270 nan 0.000 0.437 138 K N 0.467 120.826 120.400 -0.068 0.000 2.283 138 K HA -0.116 4.204 4.320 0.000 0.000 0.202 138 K C 0.179 176.801 176.600 0.037 0.000 1.048 138 K CA 1.382 57.643 56.287 -0.042 0.000 0.948 138 K CB 0.098 32.477 32.500 -0.201 0.000 0.742 138 K HN 0.557 nan 8.250 nan 0.000 0.458 139 D N -0.032 120.377 120.400 0.015 0.000 2.491 139 D HA 0.011 4.652 4.640 0.000 0.000 0.228 139 D C -0.330 175.989 176.300 0.032 0.000 1.183 139 D CA -0.238 53.780 54.000 0.029 0.000 0.827 139 D CB 0.094 40.905 40.800 0.018 0.000 0.989 139 D HN -0.271 nan 8.370 nan 0.000 0.494 140 T N 0.137 114.712 114.554 0.035 0.000 2.884 140 T HA 0.423 4.773 4.350 0.000 0.000 0.298 140 T C -0.118 174.604 174.700 0.036 0.000 0.998 140 T CA -0.301 61.818 62.100 0.032 0.000 1.124 140 T CB 1.637 70.522 68.868 0.029 0.000 0.931 140 T HN -0.047 nan 8.240 nan 0.000 0.531 141 V N 3.034 122.969 119.914 0.035 0.000 2.686 141 V HA 0.430 4.550 4.120 0.000 0.000 0.306 141 V C -0.173 175.954 176.094 0.055 0.000 1.065 141 V CA -0.903 61.425 62.300 0.046 0.000 0.894 141 V CB 1.710 33.561 31.823 0.047 0.000 1.004 141 V HN 1.077 nan 8.190 nan 0.000 0.424 142 c N 3.436 122.102 118.600 0.109 0.000 2.630 142 c HA 0.901 5.471 4.570 0.000 0.000 0.346 142 c C 0.050 174.320 174.090 0.301 0.000 1.245 142 c CA -0.762 55.676 56.329 0.183 0.000 1.804 142 c CB 1.600 44.260 42.510 0.249 0.000 2.279 142 c HN 1.016 nan 8.230 nan 0.000 0.498 143 E N 0.000 120.339 120.200 0.232 0.000 2.725 143 E HA 0.000 4.350 4.350 0.000 0.000 0.291 143 E CA 0.000 56.438 56.400 0.064 0.000 0.976 143 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440