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 2zpo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETRYEKFLRQ HVDYPRTAAP DTRTYcNQMM QRRGMTLPVc KFTNTFVHAS DATA SEQUENCE AASITTIcGP GGAPAGGNLR DSTASFALTT cRLQGGSQRP PcNYNGGTST DATA SEQUENCE QRIRIAcDGG LPVHYDRAI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.630 176.600 0.050 0.000 1.382 1 E CA 0.000 56.423 56.400 0.039 0.000 0.976 1 E CB 0.000 29.719 29.700 0.031 0.000 0.812 2 T N 1.022 115.616 114.554 0.067 0.000 2.849 2 T HA 0.330 1.078 4.350 -6.002 0.000 0.284 2 T C 1.245 175.999 174.700 0.091 0.000 1.004 2 T CA -0.639 61.511 62.100 0.083 0.000 1.021 2 T CB 1.281 70.218 68.868 0.114 0.000 1.013 2 T HN 0.476 nan 8.240 nan 0.000 0.527 3 R N 0.046 120.598 120.500 0.087 0.000 2.091 3 R HA -0.113 0.625 4.340 -6.002 0.000 0.238 3 R C 1.991 178.362 176.300 0.119 0.000 1.136 3 R CA 1.485 57.630 56.100 0.075 0.000 0.959 3 R CB -1.044 29.271 30.300 0.024 0.000 0.856 3 R HN 0.851 nan 8.270 nan 0.000 0.437 4 Y N 2.197 122.510 120.300 0.022 0.000 2.145 4 Y HA -0.196 0.754 4.550 -6.000 0.000 0.286 4 Y C 2.035 178.006 175.900 0.118 0.000 1.145 4 Y CA 1.654 59.783 58.100 0.048 0.000 1.148 4 Y CB -0.188 38.275 38.460 0.005 0.000 0.981 4 Y HN 0.092 nan 8.280 nan 0.000 0.507 5 E N 0.076 120.304 120.200 0.045 0.000 2.118 5 E HA -0.265 0.484 4.350 -6.002 0.000 0.195 5 E C 2.164 178.739 176.600 -0.042 0.000 0.992 5 E CA 1.472 57.852 56.400 -0.034 0.000 0.804 5 E CB -0.178 29.551 29.700 0.049 0.000 0.741 5 E HN 0.431 nan 8.360 nan 0.000 0.458 6 K N 0.356 120.765 120.400 0.015 0.000 2.097 6 K HA -0.167 0.552 4.320 -6.002 0.000 0.205 6 K C 1.941 178.549 176.600 0.014 0.000 1.050 6 K CA 0.930 57.226 56.287 0.015 0.000 0.938 6 K CB -0.148 32.384 32.500 0.054 0.000 0.718 6 K HN 0.055 nan 8.250 nan 0.000 0.442 7 F N 1.630 121.531 119.950 -0.082 0.000 2.102 7 F HA -0.148 0.779 4.527 -6.000 0.000 0.298 7 F C 1.616 177.363 175.800 -0.089 0.000 1.105 7 F CA 1.364 59.350 58.000 -0.023 0.000 1.239 7 F CB -0.111 38.856 39.000 -0.055 0.000 0.991 7 F HN -0.055 nan 8.300 nan 0.000 0.474 8 L N 0.106 121.280 121.223 -0.081 0.000 2.042 8 L HA -0.234 0.504 4.340 -6.002 0.000 0.210 8 L C 2.697 179.477 176.870 -0.151 0.000 1.076 8 L CA 1.850 56.603 54.840 -0.146 0.000 0.749 8 L CB -0.866 41.081 42.059 -0.188 0.000 0.893 8 L HN 0.160 nan 8.230 nan 0.000 0.432 9 R N 0.184 120.603 120.500 -0.135 0.000 2.081 9 R HA -0.177 0.562 4.340 -6.002 0.000 0.235 9 R C 2.268 178.469 176.300 -0.165 0.000 1.131 9 R CA 1.524 57.559 56.100 -0.108 0.000 0.960 9 R CB -0.063 30.188 30.300 -0.082 0.000 0.856 9 R HN 0.442 nan 8.270 nan 0.000 0.436 10 Q N -1.466 118.132 119.800 -0.338 0.000 2.187 10 Q HA -0.079 0.659 4.340 -6.002 0.000 0.199 10 Q C 0.917 176.332 176.000 -0.975 0.000 0.957 10 Q CA 0.884 56.293 55.803 -0.657 0.000 0.857 10 Q CB 0.415 28.636 28.738 -0.862 0.000 0.929 10 Q HN 0.586 nan 8.270 nan 0.000 0.453 11 H N -1.775 116.981 119.070 -0.524 0.000 3.233 11 H HA 0.269 1.218 4.556 -6.011 0.000 0.263 11 H C -0.494 174.606 175.328 -0.380 0.000 1.168 11 H CA 0.121 55.765 56.048 -0.674 0.000 1.159 11 H CB 1.279 30.378 29.762 -1.105 0.000 1.593 11 H HN -0.109 nan 8.280 nan 0.000 0.580 12 V N 2.165 122.022 119.914 -0.096 0.000 2.378 12 V HA 0.209 0.728 4.120 -6.002 0.000 0.288 12 V C -0.569 175.616 176.094 0.152 0.000 1.016 12 V CA -0.671 61.646 62.300 0.028 0.000 0.840 12 V CB 2.251 34.088 31.823 0.024 0.000 0.994 12 V HN 0.146 nan 8.190 nan 0.000 0.431 13 D N 3.872 124.420 120.400 0.246 0.000 2.375 13 D HA 0.382 1.420 4.640 -6.002 0.000 0.259 13 D C -1.472 175.056 176.300 0.381 0.000 1.235 13 D CA -0.216 53.948 54.000 0.274 0.000 0.924 13 D CB 0.831 41.803 40.800 0.288 0.000 1.143 13 D HN 0.465 nan 8.370 nan 0.000 0.529 14 Y N 2.932 123.308 120.300 0.128 0.000 2.401 14 Y HA 0.538 1.486 4.550 -6.004 0.000 0.330 14 Y C -2.472 173.466 175.900 0.064 0.000 1.071 14 Y CA -1.752 56.416 58.100 0.113 0.000 1.049 14 Y CB 1.189 39.719 38.460 0.118 0.000 1.239 14 Y HN 0.209 nan 8.280 nan 0.000 0.437 15 P HA 0.225 nan 4.420 nan 0.000 0.270 15 P C -0.873 176.312 177.300 -0.192 0.000 1.223 15 P CA -0.464 62.257 63.100 -0.631 0.000 0.785 15 P CB 0.573 31.979 31.700 -0.490 0.000 0.923 16 R N 0.666 121.077 120.500 -0.147 0.000 2.537 16 R HA 0.059 0.797 4.340 -6.002 0.000 0.281 16 R C -0.385 175.844 176.300 -0.118 0.000 0.988 16 R CA 0.402 56.365 56.100 -0.227 0.000 1.077 16 R CB -0.161 29.805 30.300 -0.557 0.000 0.932 16 R HN 0.442 nan 8.270 nan 0.000 0.409 17 T N 3.675 118.226 114.554 -0.005 0.000 2.870 17 T HA 0.206 0.955 4.350 -6.002 0.000 0.300 17 T C 0.051 174.768 174.700 0.028 0.000 0.989 17 T CA 0.016 62.108 62.100 -0.013 0.000 1.139 17 T CB 1.090 69.907 68.868 -0.086 0.000 0.920 17 T HN 0.700 nan 8.240 nan 0.000 0.537 18 A N 2.669 125.474 122.820 -0.025 0.000 2.425 18 A HA 0.676 1.394 4.320 -6.002 0.000 0.249 18 A C 0.401 177.991 177.584 0.010 0.000 1.084 18 A CA -0.302 51.724 52.037 -0.018 0.000 0.781 18 A CB -0.006 18.971 19.000 -0.038 0.000 1.019 18 A HN 1.175 nan 8.150 nan 0.000 0.490 19 A N 2.474 125.310 122.820 0.027 0.000 2.612 19 A HA 0.747 1.465 4.320 -6.002 0.000 0.293 19 A C -2.167 175.429 177.584 0.019 0.000 1.075 19 A CA -0.771 51.288 52.037 0.037 0.000 0.680 19 A CB 0.254 19.326 19.000 0.120 0.000 1.279 19 A HN 0.543 nan 8.150 nan 0.000 0.411 20 P HA 0.129 nan 4.420 nan 0.000 0.220 20 P C -0.239 177.066 177.300 0.010 0.000 1.152 20 P CA 1.785 64.888 63.100 0.006 0.000 0.812 20 P CB -0.109 31.594 31.700 0.004 0.000 0.792 21 D N -4.778 115.637 120.400 0.025 0.000 2.692 21 D HA 0.145 1.184 4.640 -6.002 0.000 0.290 21 D C 0.236 176.568 176.300 0.053 0.000 1.281 21 D CA -0.649 53.365 54.000 0.024 0.000 0.804 21 D CB -0.194 40.618 40.800 0.022 0.000 1.331 21 D HN -0.404 nan 8.370 nan 0.000 0.432 22 T N -1.044 113.534 114.554 0.040 0.000 2.904 22 T HA -0.083 0.665 4.350 -6.002 0.000 0.267 22 T C 1.629 176.406 174.700 0.127 0.000 1.059 22 T CA 1.272 63.412 62.100 0.066 0.000 1.137 22 T CB -0.212 68.667 68.868 0.018 0.000 0.879 22 T HN 0.425 nan 8.240 nan 0.000 0.467 23 R N 0.955 121.511 120.500 0.093 0.000 2.073 23 R HA -0.126 0.613 4.340 -6.002 0.000 0.234 23 R C 2.205 178.567 176.300 0.103 0.000 1.134 23 R CA 1.805 57.965 56.100 0.101 0.000 0.952 23 R CB -0.565 29.776 30.300 0.069 0.000 0.850 23 R HN 0.284 nan 8.270 nan 0.000 0.433 24 T N 0.213 114.815 114.554 0.079 0.000 2.777 24 T HA -0.170 0.579 4.350 -6.002 0.000 0.266 24 T C 1.366 176.087 174.700 0.035 0.000 1.040 24 T CA 1.381 63.511 62.100 0.049 0.000 1.141 24 T CB -0.521 68.365 68.868 0.030 0.000 0.868 24 T HN 0.389 nan 8.240 nan 0.000 0.444 25 Y N 1.410 121.679 120.300 -0.053 0.000 2.069 25 Y HA -0.320 0.625 4.550 -6.008 0.000 0.278 25 Y C 2.621 178.445 175.900 -0.126 0.000 1.175 25 Y CA 1.224 59.262 58.100 -0.104 0.000 1.134 25 Y CB -0.878 37.523 38.460 -0.098 0.000 0.965 25 Y HN 0.210 nan 8.280 nan 0.000 0.498 26 c N 0.765 119.432 118.600 0.112 0.000 2.432 26 c HA -0.193 0.776 4.570 -6.002 0.000 0.277 26 c C 2.541 176.556 174.090 -0.124 0.000 1.249 26 c CA 1.346 57.676 56.329 0.003 0.000 1.725 26 c CB -1.403 41.187 42.510 0.133 0.000 2.028 26 c HN 0.651 nan 8.230 nan 0.000 0.477 27 N N 0.675 119.388 118.700 0.021 0.000 2.069 27 N HA -0.146 0.993 4.740 -6.002 0.000 0.191 27 N C 1.813 177.292 175.510 -0.051 0.000 1.031 27 N CA 1.390 54.483 53.050 0.073 0.000 0.852 27 N CB -0.543 37.998 38.487 0.091 0.000 1.018 27 N HN 0.664 nan 8.380 nan 0.000 0.423 28 Q N -0.465 119.252 119.800 -0.139 0.000 2.046 28 Q HA 0.044 0.783 4.340 -6.002 0.000 0.200 28 Q C 1.869 177.703 176.000 -0.276 0.000 0.975 28 Q CA 0.911 56.601 55.803 -0.188 0.000 0.836 28 Q CB -0.002 28.609 28.738 -0.211 0.000 0.896 28 Q HN 0.305 nan 8.270 nan 0.000 0.428 29 M N -0.363 118.957 119.600 -0.467 0.000 2.236 29 M HA -0.041 0.838 4.480 -6.002 0.000 0.266 29 M C 2.027 178.168 176.300 -0.264 0.000 1.070 29 M CA 1.072 56.020 55.300 -0.587 0.000 1.137 29 M CB -0.521 31.296 32.600 -1.305 0.000 1.378 29 M HN 0.283 nan 8.290 nan 0.000 0.426 30 M N -0.085 119.391 119.600 -0.206 0.000 2.159 30 M HA -0.203 0.676 4.480 -6.002 0.000 0.263 30 M C 2.097 178.352 176.300 -0.075 0.000 1.063 30 M CA 1.662 56.873 55.300 -0.149 0.000 1.110 30 M CB -1.301 31.011 32.600 -0.479 0.000 1.374 30 M HN 0.410 nan 8.290 nan 0.000 0.411 31 Q N 0.117 119.875 119.800 -0.070 0.000 2.033 31 Q HA -0.108 0.631 4.340 -6.002 0.000 0.196 31 Q C 2.159 178.125 176.000 -0.055 0.000 0.970 31 Q CA 1.177 56.959 55.803 -0.035 0.000 0.828 31 Q CB 0.090 28.814 28.738 -0.024 0.000 0.895 31 Q HN 0.390 nan 8.270 nan 0.000 0.440 32 R N -0.252 120.192 120.500 -0.094 0.000 2.117 32 R HA -0.078 0.661 4.340 -6.002 0.000 0.243 32 R C 1.822 178.077 176.300 -0.074 0.000 1.143 32 R CA 1.210 57.253 56.100 -0.095 0.000 0.968 32 R CB -0.040 30.174 30.300 -0.143 0.000 0.863 32 R HN 0.107 nan 8.270 nan 0.000 0.444 33 R N -0.372 120.089 120.500 -0.067 0.000 2.320 33 R HA 0.109 0.847 4.340 -6.002 0.000 0.211 33 R C 0.803 177.079 176.300 -0.041 0.000 0.931 33 R CA 0.649 56.726 56.100 -0.039 0.000 1.071 33 R CB 0.418 30.731 30.300 0.022 0.000 1.025 33 R HN 0.496 nan 8.270 nan 0.000 0.495 34 G N 0.836 109.615 108.800 -0.035 0.000 2.132 34 G HA2 -0.269 0.089 3.960 -6.002 0.000 0.234 34 G HA3 -0.269 0.089 3.960 -6.002 0.000 0.234 34 G C 0.553 175.440 174.900 -0.021 0.000 0.989 34 G CA 0.233 45.318 45.100 -0.026 0.000 0.676 34 G HN 0.342 nan 8.290 nan 0.000 0.522 35 M N 0.847 120.434 119.600 -0.023 0.000 2.404 35 M HA 0.196 1.075 4.480 -6.002 0.000 0.271 35 M C 1.803 178.128 176.300 0.041 0.000 1.128 35 M CA 1.157 56.447 55.300 -0.016 0.000 0.982 35 M CB 0.524 33.082 32.600 -0.070 0.000 1.445 35 M HN 0.410 nan 8.290 nan 0.000 0.495 36 T N -2.305 112.278 114.554 0.048 0.000 3.091 36 T HA 0.441 1.190 4.350 -6.002 0.000 0.277 36 T C 0.138 174.869 174.700 0.051 0.000 0.996 36 T CA -0.229 61.920 62.100 0.083 0.000 0.897 36 T CB 0.423 69.357 68.868 0.111 0.000 1.109 36 T HN 0.157 nan 8.240 nan 0.000 0.534 37 L N 2.171 123.414 121.223 0.033 0.000 2.401 37 L HA 0.486 1.225 4.340 -6.002 0.000 0.266 37 L C -1.538 175.345 176.870 0.021 0.000 0.991 37 L CA -2.213 52.642 54.840 0.024 0.000 0.818 37 L CB 2.776 44.844 42.059 0.015 0.000 1.321 37 L HN -0.123 nan 8.230 nan 0.000 0.413 38 P HA 0.015 nan 4.420 nan 0.000 0.241 38 P C -0.191 177.124 177.300 0.025 0.000 1.191 38 P CA 0.511 63.623 63.100 0.020 0.000 0.771 38 P CB 0.267 31.977 31.700 0.016 0.000 0.929 39 V N -3.353 116.581 119.914 0.034 0.000 3.102 39 V HA 0.485 1.004 4.120 -6.002 0.000 0.312 39 V C -0.454 175.678 176.094 0.063 0.000 1.135 39 V CA -1.390 60.935 62.300 0.041 0.000 1.022 39 V CB 1.233 33.079 31.823 0.039 0.000 1.056 39 V HN -0.125 nan 8.190 nan 0.000 0.436 40 c N 2.726 121.368 118.600 0.070 0.000 2.624 40 c HA 0.354 1.323 4.570 -6.002 0.000 0.397 40 c C 0.717 174.900 174.090 0.155 0.000 1.331 40 c CA -0.288 56.110 56.329 0.115 0.000 1.716 40 c CB -1.126 41.409 42.510 0.041 0.000 2.452 40 c HN 0.987 nan 8.230 nan 0.000 0.586 41 K N 2.060 122.575 120.400 0.192 0.000 2.448 41 K HA 0.013 0.732 4.320 -6.002 0.000 0.278 41 K C 0.800 177.569 176.600 0.281 0.000 1.009 41 K CA -0.219 56.180 56.287 0.187 0.000 0.995 41 K CB 0.230 32.789 32.500 0.099 0.000 0.917 41 K HN 0.684 nan 8.250 nan 0.000 0.481 42 F N 2.824 122.843 119.950 0.116 0.000 2.113 42 F HA -0.056 4.492 4.527 0.035 0.000 0.297 42 F C 0.841 176.746 175.800 0.175 0.000 1.103 42 F CA 1.205 59.274 58.000 0.115 0.000 1.248 42 F CB 0.256 39.291 39.000 0.060 0.000 0.999 42 F HN 0.498 nan 8.300 nan 0.000 0.475 43 T N -0.414 114.132 114.554 -0.012 0.000 2.894 43 T HA 0.461 1.210 4.350 -6.002 0.000 0.309 43 T C -2.067 172.591 174.700 -0.069 0.000 1.208 43 T CA -0.693 61.320 62.100 -0.145 0.000 1.016 43 T CB 1.277 70.060 68.868 -0.142 0.000 1.192 43 T HN 0.299 nan 8.240 nan 0.000 0.491 44 N N 0.797 119.395 118.700 -0.170 0.000 2.516 44 N HA 0.448 1.586 4.740 -6.002 0.000 0.268 44 N C -1.668 173.591 175.510 -0.418 0.000 1.096 44 N CA -0.377 52.486 53.050 -0.311 0.000 0.954 44 N CB 2.114 40.294 38.487 -0.512 0.000 1.676 44 N HN 0.487 nan 8.380 nan 0.000 0.490 45 T N 2.798 117.046 114.554 -0.509 0.000 2.795 45 T HA 0.481 1.230 4.350 -6.002 0.000 0.282 45 T C -0.865 173.417 174.700 -0.697 0.000 0.980 45 T CA -0.064 61.692 62.100 -0.572 0.000 1.012 45 T CB 0.093 68.485 68.868 -0.792 0.000 0.936 45 T HN 0.244 nan 8.240 nan 0.000 0.457 46 F N 2.067 121.862 119.950 -0.259 0.000 2.415 46 F HA 0.497 1.428 4.527 -5.994 0.000 0.348 46 F C 0.198 175.703 175.800 -0.491 0.000 1.119 46 F CA -0.963 56.879 58.000 -0.263 0.000 1.069 46 F CB 1.144 40.139 39.000 -0.010 0.000 1.124 46 F HN 0.172 nan 8.300 nan 0.000 0.472 47 V N 3.788 123.545 119.914 -0.263 0.000 2.394 47 V HA 0.212 0.730 4.120 -6.002 0.000 0.282 47 V C -0.118 175.828 176.094 -0.247 0.000 1.031 47 V CA -0.853 61.260 62.300 -0.312 0.000 0.881 47 V CB 0.931 32.615 31.823 -0.232 0.000 0.982 47 V HN 0.590 nan 8.190 nan 0.000 0.451 48 H N 4.188 123.341 119.070 0.139 0.000 2.588 48 H HA 0.735 1.690 4.556 -6.002 0.000 0.223 48 H C 0.219 175.690 175.328 0.239 0.000 1.804 48 H CA 0.176 56.358 56.048 0.223 0.000 1.269 48 H CB 0.571 30.448 29.762 0.192 0.000 1.670 48 H HN 0.762 nan 8.280 nan 0.000 0.539 49 A N 1.015 123.909 122.820 0.124 0.000 2.594 49 A HA 0.532 1.250 4.320 -6.002 0.000 0.291 49 A C 0.076 177.436 177.584 -0.373 0.000 1.105 49 A CA -0.661 51.255 52.037 -0.202 0.000 0.694 49 A CB 1.061 20.051 19.000 -0.017 0.000 1.291 49 A HN 0.407 nan 8.150 nan 0.000 0.410 50 S N 0.369 115.679 115.700 -0.650 0.000 2.589 50 S HA 0.461 1.330 4.470 -6.002 0.000 0.265 50 S C 1.374 175.941 174.600 -0.056 0.000 1.342 50 S CA 0.171 58.196 58.200 -0.293 0.000 1.005 50 S CB 1.053 64.107 63.200 -0.242 0.000 0.909 50 S HN 2.080 nan 8.310 nan 0.000 0.555 51 A N 2.181 125.037 122.820 0.059 0.000 1.917 51 A HA 0.051 0.770 4.320 -6.002 0.000 0.219 51 A C 2.437 180.090 177.584 0.116 0.000 1.182 51 A CA 2.073 54.185 52.037 0.125 0.000 0.633 51 A CB -1.745 17.371 19.000 0.194 0.000 0.819 51 A HN 1.408 nan 8.150 nan 0.000 0.448 52 A N -0.737 122.131 122.820 0.079 0.000 1.902 52 A HA -0.077 0.642 4.320 -6.002 0.000 0.217 52 A C 2.446 180.056 177.584 0.044 0.000 1.181 52 A CA 2.078 54.149 52.037 0.058 0.000 0.623 52 A CB -0.910 18.117 19.000 0.045 0.000 0.818 52 A HN 0.459 nan 8.150 nan 0.000 0.443 53 S N -0.291 115.424 115.700 0.026 0.000 2.382 53 S HA -0.114 0.755 4.470 -6.002 0.000 0.228 53 S C 1.762 176.414 174.600 0.087 0.000 1.027 53 S CA 1.579 59.826 58.200 0.079 0.000 0.991 53 S CB -0.458 62.800 63.200 0.097 0.000 0.823 53 S HN 0.554 nan 8.310 nan 0.000 0.469 54 I N 0.972 121.531 120.570 -0.019 0.000 2.406 54 I HA -0.107 0.462 4.170 -6.002 0.000 0.249 54 I C 2.355 178.468 176.117 -0.007 0.000 1.122 54 I CA 0.970 62.227 61.300 -0.072 0.000 1.431 54 I CB -0.695 37.273 38.000 -0.053 0.000 1.087 54 I HN 0.205 nan 8.210 nan 0.000 0.424 55 T N 0.190 114.761 114.554 0.028 0.000 2.803 55 T HA -0.180 0.569 4.350 -6.002 0.000 0.269 55 T C 1.990 176.687 174.700 -0.005 0.000 1.052 55 T CA 1.982 64.086 62.100 0.007 0.000 1.136 55 T CB -0.553 68.337 68.868 0.036 0.000 0.864 55 T HN 0.574 nan 8.240 nan 0.000 0.467 56 T N 0.976 115.545 114.554 0.025 0.000 2.849 56 T HA -0.027 0.722 4.350 -6.002 0.000 0.270 56 T C 1.918 176.636 174.700 0.030 0.000 1.066 56 T CA 0.741 62.859 62.100 0.030 0.000 1.130 56 T CB -0.789 68.112 68.868 0.055 0.000 0.864 56 T HN 0.416 nan 8.240 nan 0.000 0.481 57 I N 0.904 121.499 120.570 0.041 0.000 2.335 57 I HA -0.139 0.429 4.170 -6.002 0.000 0.251 57 I C 2.477 178.591 176.117 -0.004 0.000 1.129 57 I CA 0.766 62.090 61.300 0.040 0.000 1.402 57 I CB -0.533 37.497 38.000 0.050 0.000 1.069 57 I HN 0.380 nan 8.210 nan 0.000 0.424 58 c N 0.749 119.330 118.600 -0.031 0.000 2.472 58 c HA 0.136 1.104 4.570 -6.002 0.000 0.278 58 c C 1.730 175.801 174.090 -0.033 0.000 1.447 58 c CA 0.487 56.787 56.329 -0.047 0.000 1.773 58 c CB -1.823 40.642 42.510 -0.074 0.000 1.793 58 c HN 0.690 nan 8.230 nan 0.000 0.544 59 G N 0.488 109.277 108.800 -0.019 0.000 3.382 59 G HA2 0.305 0.664 3.960 -6.002 0.000 0.183 59 G HA3 0.305 0.664 3.960 -6.002 0.000 0.183 59 G C -1.806 173.091 174.900 -0.005 0.000 1.246 59 G CA 0.130 45.221 45.100 -0.015 0.000 0.828 59 G HN 0.007 nan 8.290 nan 0.000 0.728 60 P HA 0.060 nan 4.420 nan 0.000 0.226 60 P C 1.410 178.715 177.300 0.009 0.000 1.153 60 P CA 1.485 64.586 63.100 0.001 0.000 0.777 60 P CB -0.082 31.618 31.700 0.000 0.000 0.794 61 G N -0.914 107.898 108.800 0.020 0.000 3.088 61 G HA2 0.353 0.712 3.960 -6.002 0.000 0.212 61 G HA3 0.353 0.712 3.960 -6.002 0.000 0.212 61 G C 0.632 175.559 174.900 0.045 0.000 1.173 61 G CA 0.352 45.474 45.100 0.037 0.000 0.779 61 G HN 0.509 nan 8.290 nan 0.000 0.540 62 G N -1.651 107.164 108.800 0.026 0.000 2.827 62 G HA2 0.742 1.100 3.960 -6.002 0.000 0.296 62 G HA3 0.742 1.100 3.960 -6.002 0.000 0.296 62 G C -1.616 173.288 174.900 0.007 0.000 1.362 62 G CA -0.055 45.059 45.100 0.024 0.000 0.809 62 G HN 0.720 nan 8.290 nan 0.000 0.522 63 A N -0.163 122.659 122.820 0.003 0.000 2.475 63 A HA 0.916 1.635 4.320 -6.002 0.000 0.301 63 A C -2.978 174.601 177.584 -0.008 0.000 1.059 63 A CA -1.418 50.618 52.037 -0.003 0.000 0.710 63 A CB 1.770 20.768 19.000 -0.003 0.000 1.288 63 A HN 0.443 nan 8.150 nan 0.000 0.408 64 P HA 0.329 nan 4.420 nan 0.000 0.266 64 P C 0.132 177.424 177.300 -0.012 0.000 1.195 64 P CA 0.418 63.511 63.100 -0.012 0.000 0.768 64 P CB 1.052 32.746 31.700 -0.011 0.000 0.838 65 A N 1.956 124.767 122.820 -0.015 0.000 2.592 65 A HA 0.594 1.313 4.320 -6.002 0.000 0.290 65 A C 0.511 178.086 177.584 -0.015 0.000 0.998 65 A CA 0.231 52.258 52.037 -0.016 0.000 0.983 65 A CB -0.550 18.437 19.000 -0.021 0.000 1.240 65 A HN 0.813 nan 8.150 nan 0.000 0.535 66 G N -1.218 107.574 108.800 -0.012 0.000 2.907 66 G HA2 0.461 0.820 3.960 -6.002 0.000 0.686 66 G HA3 0.461 0.820 3.960 -6.002 0.000 0.686 66 G C 1.019 175.913 174.900 -0.010 0.000 1.115 66 G CA 0.145 45.239 45.100 -0.010 0.000 0.760 66 G HN 2.340 nan 8.290 nan 0.000 0.620 67 G N 1.756 110.552 108.800 -0.007 0.000 2.622 67 G HA2 -0.274 0.085 3.960 -6.002 0.000 0.307 67 G HA3 -0.274 0.085 3.960 -6.002 0.000 0.307 67 G C 1.171 176.068 174.900 -0.005 0.000 1.226 67 G CA 1.228 46.325 45.100 -0.004 0.000 0.997 67 G HN 2.520 nan 8.290 nan 0.000 0.551 68 N N 0.003 118.702 118.700 -0.001 0.000 2.235 68 N HA 0.374 1.513 4.740 -6.002 0.000 0.209 68 N C 0.645 176.148 175.510 -0.012 0.000 1.122 68 N CA -0.377 52.671 53.050 -0.004 0.000 0.845 68 N CB 0.140 38.631 38.487 0.006 0.000 1.004 68 N HN 0.517 nan 8.380 nan 0.000 0.499 69 L N 1.258 122.472 121.223 -0.015 0.000 2.375 69 L HA 0.477 1.216 4.340 -6.002 0.000 0.271 69 L C 0.320 177.172 176.870 -0.030 0.000 1.107 69 L CA -0.746 54.079 54.840 -0.026 0.000 0.806 69 L CB 1.016 43.058 42.059 -0.028 0.000 1.146 69 L HN 0.188 nan 8.230 nan 0.000 0.447 70 R N 1.172 121.649 120.500 -0.038 0.000 2.673 70 R HA 0.430 1.168 4.340 -6.002 0.000 0.281 70 R C -1.715 174.570 176.300 -0.026 0.000 0.991 70 R CA -0.985 55.098 56.100 -0.029 0.000 0.896 70 R CB 2.248 32.530 30.300 -0.029 0.000 1.201 70 R HN 0.464 nan 8.270 nan 0.000 0.457 71 D N 1.118 121.511 120.400 -0.010 0.000 2.193 71 D HA 0.162 1.201 4.640 -6.002 0.000 0.244 71 D C 0.097 176.417 176.300 0.033 0.000 1.064 71 D CA -0.151 53.851 54.000 0.003 0.000 0.845 71 D CB 1.753 42.552 40.800 -0.001 0.000 1.148 71 D HN 0.464 nan 8.370 nan 0.000 0.464 72 S N 0.662 116.409 115.700 0.080 0.000 2.576 72 S HA 0.107 0.975 4.470 -6.002 0.000 0.276 72 S C 1.160 175.792 174.600 0.054 0.000 1.339 72 S CA -0.328 57.951 58.200 0.132 0.000 1.039 72 S CB 1.213 64.624 63.200 0.352 0.000 0.902 72 S HN 0.358 nan 8.310 nan 0.000 0.516 73 T N 2.124 116.694 114.554 0.027 0.000 2.770 73 T HA 0.166 0.914 4.350 -6.002 0.000 0.263 73 T C 1.066 175.713 174.700 -0.089 0.000 1.039 73 T CA 1.146 63.232 62.100 -0.023 0.000 1.142 73 T CB -0.541 68.316 68.868 -0.019 0.000 0.868 73 T HN 0.962 nan 8.240 nan 0.000 0.435 74 A N 1.405 124.118 122.820 -0.179 0.000 2.351 74 A HA 0.549 1.267 4.320 -6.002 0.000 0.257 74 A C 0.434 177.694 177.584 -0.539 0.000 1.087 74 A CA -0.418 51.375 52.037 -0.407 0.000 0.798 74 A CB 0.295 18.922 19.000 -0.623 0.000 1.033 74 A HN 0.293 nan 8.150 nan 0.000 0.488 75 S N 0.030 115.469 115.700 -0.435 0.000 2.586 75 S HA 0.643 1.511 4.470 -6.002 0.000 0.274 75 S C -0.815 173.477 174.600 -0.514 0.000 1.281 75 S CA 0.097 58.107 58.200 -0.316 0.000 1.035 75 S CB 0.153 63.276 63.200 -0.128 0.000 0.962 75 S HN 0.427 nan 8.310 nan 0.000 0.512 76 F N 0.785 120.762 119.950 0.044 0.000 2.546 76 F HA 0.593 1.519 4.527 -6.002 0.000 0.320 76 F C 0.484 176.320 175.800 0.060 0.000 1.076 76 F CA -1.119 56.912 58.000 0.051 0.000 0.928 76 F CB 1.190 40.221 39.000 0.052 0.000 1.189 76 F HN 0.590 nan 8.300 nan 0.000 0.465 77 A N 3.700 126.691 122.820 0.284 0.000 2.488 77 A HA 0.575 1.294 4.320 -6.002 0.000 0.249 77 A C -0.765 176.931 177.584 0.187 0.000 1.083 77 A CA 0.084 52.269 52.037 0.246 0.000 0.768 77 A CB -0.170 19.010 19.000 0.300 0.000 1.017 77 A HN 0.736 nan 8.150 nan 0.000 0.496 78 L N 1.956 123.254 121.223 0.125 0.000 2.388 78 L HA 0.585 1.324 4.340 -6.002 0.000 0.264 78 L C -0.299 176.590 176.870 0.031 0.000 0.998 78 L CA -0.605 54.213 54.840 -0.036 0.000 0.817 78 L CB 2.705 44.781 42.059 0.027 0.000 1.338 78 L HN 0.635 nan 8.230 nan 0.000 0.414 79 T N 0.130 114.683 114.554 -0.002 0.000 2.812 79 T HA 0.475 1.224 4.350 -6.002 0.000 0.282 79 T C -0.421 174.338 174.700 0.099 0.000 0.990 79 T CA -0.465 61.687 62.100 0.087 0.000 0.960 79 T CB 1.766 70.667 68.868 0.054 0.000 0.948 79 T HN 0.470 nan 8.240 nan 0.000 0.438 80 T N 2.513 117.105 114.554 0.063 0.000 2.779 80 T HA 0.468 1.216 4.350 -6.002 0.000 0.280 80 T C -0.263 174.470 174.700 0.055 0.000 0.987 80 T CA -0.484 61.630 62.100 0.024 0.000 0.966 80 T CB 0.326 69.200 68.868 0.011 0.000 0.933 80 T HN 0.681 nan 8.240 nan 0.000 0.442 81 c N 3.752 122.369 118.600 0.028 0.000 2.351 81 c HA 0.701 1.670 4.570 -6.002 0.000 0.326 81 c C 0.459 174.551 174.090 0.002 0.000 1.272 81 c CA -1.043 55.312 56.329 0.043 0.000 1.650 81 c CB 0.298 42.793 42.510 -0.025 0.000 2.257 81 c HN 0.829 nan 8.230 nan 0.000 0.505 82 R N 1.723 122.257 120.500 0.056 0.000 2.575 82 R HA 0.517 1.255 4.340 -6.002 0.000 0.293 82 R C -1.050 175.215 176.300 -0.058 0.000 0.983 82 R CA -0.813 55.195 56.100 -0.153 0.000 0.887 82 R CB 1.616 31.777 30.300 -0.232 0.000 1.184 82 R HN 0.606 nan 8.270 nan 0.000 0.445 83 L N 2.776 123.836 121.223 -0.273 0.000 2.490 83 L HA 0.014 0.752 4.340 -6.002 0.000 0.274 83 L C -0.043 176.691 176.870 -0.228 0.000 1.201 83 L CA 0.745 55.329 54.840 -0.427 0.000 0.869 83 L CB 0.583 42.460 42.059 -0.303 0.000 1.123 83 L HN 0.481 nan 8.230 nan 0.000 0.484 84 Q N 4.645 124.306 119.800 -0.232 0.000 2.286 84 Q HA 0.397 1.136 4.340 -6.002 0.000 0.267 84 Q C 0.850 176.813 176.000 -0.063 0.000 1.028 84 Q CA 0.505 56.247 55.803 -0.102 0.000 0.901 84 Q CB 0.382 29.066 28.738 -0.091 0.000 1.183 84 Q HN 1.028 nan 8.270 nan 0.000 0.392 85 G N 2.260 111.061 108.800 0.003 0.000 2.578 85 G HA2 -0.296 0.063 3.960 -6.002 0.000 0.275 85 G HA3 -0.296 0.063 3.960 -6.002 0.000 0.275 85 G C 0.442 175.387 174.900 0.073 0.000 1.271 85 G CA -0.216 44.903 45.100 0.033 0.000 0.941 85 G HN 0.821 nan 8.290 nan 0.000 0.564 86 G N -1.206 107.625 108.800 0.052 0.000 3.215 86 G HA2 0.505 0.863 3.960 -6.002 0.000 0.236 86 G HA3 0.505 0.863 3.960 -6.002 0.000 0.236 86 G C 0.463 175.385 174.900 0.036 0.000 1.029 86 G CA 1.617 46.751 45.100 0.058 0.000 0.909 86 G HN 1.549 nan 8.290 nan 0.000 0.543 87 S N 0.159 115.871 115.700 0.021 0.000 2.480 87 S HA 0.310 1.179 4.470 -6.002 0.000 0.286 87 S C 0.936 175.544 174.600 0.015 0.000 1.180 87 S CA -0.418 57.789 58.200 0.011 0.000 1.075 87 S CB 1.424 64.623 63.200 -0.001 0.000 0.996 87 S HN 0.291 nan 8.310 nan 0.000 0.487 88 Q N 2.567 122.380 119.800 0.021 0.000 2.444 88 Q HA 0.110 0.849 4.340 -6.002 0.000 0.206 88 Q C 0.010 176.021 176.000 0.017 0.000 0.948 88 Q CA 0.353 56.173 55.803 0.029 0.000 0.946 88 Q CB 0.193 28.954 28.738 0.038 0.000 1.027 88 Q HN 0.531 nan 8.270 nan 0.000 0.513 89 R N 2.333 122.837 120.500 0.007 0.000 2.370 89 R HA 0.157 0.895 4.340 -6.002 0.000 0.309 89 R C -2.348 173.951 176.300 -0.002 0.000 1.059 89 R CA -1.732 54.371 56.100 0.004 0.000 0.981 89 R CB -0.190 30.110 30.300 0.000 0.000 0.972 89 R HN -0.010 nan 8.270 nan 0.000 0.437 90 P HA -0.056 nan 4.420 nan 0.000 0.268 90 P C -2.331 174.965 177.300 -0.006 0.000 1.189 90 P CA -0.671 62.428 63.100 -0.000 0.000 0.771 90 P CB -0.203 31.504 31.700 0.012 0.000 0.822 91 P HA 0.080 nan 4.420 nan 0.000 0.269 91 P C -0.749 176.530 177.300 -0.035 0.000 1.209 91 P CA 0.067 63.160 63.100 -0.011 0.000 0.776 91 P CB 0.306 31.998 31.700 -0.012 0.000 0.876 92 c N 3.468 122.052 118.600 -0.026 0.000 2.239 92 c HA 0.346 1.314 4.570 -6.002 0.000 0.323 92 c C 0.156 174.158 174.090 -0.146 0.000 1.205 92 c CA -0.621 55.645 56.329 -0.106 0.000 1.584 92 c CB -1.168 41.372 42.510 0.050 0.000 2.201 92 c HN 0.481 nan 8.230 nan 0.000 0.475 93 N N 2.129 120.665 118.700 -0.273 0.000 2.400 93 N HA 0.487 1.626 4.740 -6.002 0.000 0.288 93 N C -1.184 174.103 175.510 -0.373 0.000 1.024 93 N CA -0.276 52.665 53.050 -0.182 0.000 0.894 93 N CB 1.709 40.142 38.487 -0.091 0.000 1.173 93 N HN 0.567 nan 8.380 nan 0.000 0.487 94 Y N 0.325 120.621 120.300 -0.006 0.000 2.509 94 Y HA 0.386 1.318 4.550 -6.030 0.000 0.341 94 Y C 0.492 176.391 175.900 -0.002 0.000 1.038 94 Y CA -0.856 57.236 58.100 -0.013 0.000 1.089 94 Y CB 1.579 40.038 38.460 -0.001 0.000 1.241 94 Y HN 0.330 nan 8.280 nan 0.000 0.468 95 N N 0.023 118.810 118.700 0.144 0.000 2.432 95 N HA 0.734 1.872 4.740 -6.002 0.000 0.292 95 N C -0.667 174.911 175.510 0.114 0.000 1.193 95 N CA -0.566 52.544 53.050 0.100 0.000 0.878 95 N CB 2.115 40.631 38.487 0.048 0.000 1.252 95 N HN 0.859 nan 8.380 nan 0.000 0.520 96 G N -1.753 107.100 108.800 0.088 0.000 2.704 96 G HA2 0.652 1.011 3.960 -6.002 0.000 0.293 96 G HA3 0.652 1.011 3.960 -6.002 0.000 0.293 96 G C -1.209 173.723 174.900 0.052 0.000 1.421 96 G CA -0.654 44.497 45.100 0.085 0.000 0.870 96 G HN 0.599 nan 8.290 nan 0.000 0.492 97 G N -0.911 107.915 108.800 0.043 0.000 2.642 97 G HA2 0.833 1.191 3.960 -6.002 0.000 0.293 97 G HA3 0.833 1.191 3.960 -6.002 0.000 0.293 97 G C -0.397 174.516 174.900 0.021 0.000 1.341 97 G CA 0.047 45.164 45.100 0.028 0.000 0.916 97 G HN 1.194 nan 8.290 nan 0.000 0.474 98 T N -2.009 112.553 114.554 0.013 0.000 2.932 98 T HA 0.848 1.597 4.350 -6.002 0.000 0.289 98 T C 0.120 174.841 174.700 0.035 0.000 1.039 98 T CA -0.072 62.040 62.100 0.019 0.000 1.024 98 T CB 1.769 70.634 68.868 -0.005 0.000 1.090 98 T HN 1.656 nan 8.240 nan 0.000 0.496 99 S N 0.106 115.838 115.700 0.053 0.000 2.672 99 S HA 0.721 1.589 4.470 -6.002 0.000 0.271 99 S C -1.291 173.354 174.600 0.075 0.000 1.171 99 S CA -1.006 57.228 58.200 0.056 0.000 0.817 99 S CB 1.358 64.592 63.200 0.057 0.000 1.150 99 S HN 0.885 nan 8.310 nan 0.000 0.478 100 T N 1.579 116.173 114.554 0.066 0.000 2.930 100 T HA 0.656 1.404 4.350 -6.002 0.000 0.313 100 T C -1.234 173.503 174.700 0.061 0.000 1.019 100 T CA -0.467 61.676 62.100 0.072 0.000 1.004 100 T CB 0.976 69.873 68.868 0.048 0.000 0.987 100 T HN 0.600 nan 8.240 nan 0.000 0.456 101 Q N 1.666 121.520 119.800 0.090 0.000 2.377 101 Q HA 0.433 1.171 4.340 -6.002 0.000 0.279 101 Q C -0.586 175.484 176.000 0.116 0.000 1.049 101 Q CA -1.102 54.752 55.803 0.085 0.000 0.825 101 Q CB 2.866 31.665 28.738 0.101 0.000 1.401 101 Q HN 0.488 nan 8.270 nan 0.000 0.404 102 R N 1.091 121.634 120.500 0.070 0.000 2.738 102 R HA 0.401 1.139 4.340 -6.002 0.000 0.268 102 R C 0.223 176.616 176.300 0.154 0.000 1.062 102 R CA 0.225 56.385 56.100 0.101 0.000 1.158 102 R CB 0.190 30.512 30.300 0.037 0.000 1.046 102 R HN 0.537 nan 8.270 nan 0.000 0.493 103 I N -2.300 118.387 120.570 0.195 0.000 2.934 103 I HA 0.563 1.131 4.170 -6.002 0.000 0.306 103 I C -0.777 175.328 176.117 -0.021 0.000 1.110 103 I CA -1.257 60.097 61.300 0.089 0.000 1.019 103 I CB 2.362 40.463 38.000 0.168 0.000 1.227 103 I HN 0.459 nan 8.210 nan 0.000 0.434 104 R N 5.566 125.957 120.500 -0.182 0.000 2.360 104 R HA 0.730 1.469 4.340 -6.002 0.000 0.318 104 R C -1.152 174.981 176.300 -0.279 0.000 0.950 104 R CA -0.558 55.439 56.100 -0.172 0.000 0.837 104 R CB 1.346 31.560 30.300 -0.143 0.000 1.165 104 R HN 0.888 nan 8.270 nan 0.000 0.458 105 I N 0.340 120.812 120.570 -0.163 0.000 2.957 105 I HA 0.790 1.359 4.170 -6.002 0.000 0.310 105 I C -0.782 175.289 176.117 -0.076 0.000 1.063 105 I CA -1.323 59.899 61.300 -0.130 0.000 1.033 105 I CB 2.317 40.268 38.000 -0.082 0.000 1.230 105 I HN 0.601 nan 8.210 nan 0.000 0.447 106 A N 2.802 125.606 122.820 -0.027 0.000 2.290 106 A HA 0.681 1.400 4.320 -6.002 0.000 0.310 106 A C -0.546 176.986 177.584 -0.087 0.000 1.202 106 A CA -0.407 51.627 52.037 -0.006 0.000 0.837 106 A CB 0.447 19.522 19.000 0.126 0.000 1.139 106 A HN 0.836 nan 8.150 nan 0.000 0.509 107 c N 1.298 119.850 118.600 -0.080 0.000 2.454 107 c HA 0.796 1.764 4.570 -6.002 0.000 0.336 107 c C -0.262 173.784 174.090 -0.075 0.000 1.189 107 c CA -0.322 55.942 56.329 -0.108 0.000 1.877 107 c CB 1.347 43.799 42.510 -0.097 0.000 2.348 107 c HN 0.912 nan 8.230 nan 0.000 0.508 108 D N -0.467 119.882 120.400 -0.085 0.000 2.788 108 D HA 0.490 1.529 4.640 -6.002 0.000 0.247 108 D C 0.520 176.783 176.300 -0.061 0.000 1.236 108 D CA 0.751 54.717 54.000 -0.057 0.000 0.898 108 D CB 1.170 41.941 40.800 -0.049 0.000 1.401 108 D HN 1.062 nan 8.370 nan 0.000 0.549 109 G N 2.460 111.231 108.800 -0.050 0.000 2.225 109 G HA2 -0.009 0.350 3.960 -6.002 0.000 0.267 109 G HA3 -0.009 0.350 3.960 -6.002 0.000 0.267 109 G C 1.075 175.935 174.900 -0.067 0.000 1.024 109 G CA 0.827 45.896 45.100 -0.052 0.000 0.784 109 G HN 1.675 nan 8.290 nan 0.000 0.507 110 G N -2.218 106.540 108.800 -0.070 0.000 2.175 110 G HA2 -0.149 0.210 3.960 -6.002 0.000 0.244 110 G HA3 -0.149 0.210 3.960 -6.002 0.000 0.244 110 G C 0.220 175.059 174.900 -0.103 0.000 0.982 110 G CA 0.558 45.612 45.100 -0.077 0.000 0.641 110 G HN 1.410 nan 8.290 nan 0.000 0.527 111 L N 1.271 122.424 121.223 -0.117 0.000 2.354 111 L HA 0.555 1.294 4.340 -6.002 0.000 0.269 111 L C -2.125 174.655 176.870 -0.150 0.000 1.005 111 L CA -2.653 52.106 54.840 -0.134 0.000 0.819 111 L CB 2.491 44.444 42.059 -0.177 0.000 1.311 111 L HN -0.145 nan 8.230 nan 0.000 0.423 112 P HA 0.034 nan 4.420 nan 0.000 0.271 112 P C 0.200 177.192 177.300 -0.513 0.000 1.216 112 P CA -0.066 62.693 63.100 -0.569 0.000 0.771 112 P CB 1.444 32.433 31.700 -1.185 0.000 0.864 113 V N -0.376 119.275 119.914 -0.439 0.000 3.431 113 V HA 0.351 0.869 4.120 -6.002 0.000 0.255 113 V C 0.278 176.127 176.094 -0.408 0.000 1.403 113 V CA 0.500 62.576 62.300 -0.374 0.000 1.101 113 V CB -0.463 31.101 31.823 -0.432 0.000 0.891 113 V HN 0.497 nan 8.190 nan 0.000 0.446 114 H N -0.736 118.427 119.070 0.155 0.000 2.961 114 H HA 0.513 1.470 4.556 -5.998 0.000 0.371 114 H C -2.004 173.497 175.328 0.288 0.000 1.190 114 H CA -0.714 55.503 56.048 0.282 0.000 1.138 114 H CB 2.223 32.067 29.762 0.136 0.000 1.816 114 H HN 0.284 nan 8.280 nan 0.000 0.551 115 Y N 2.005 122.389 120.300 0.140 0.000 2.320 115 Y HA 0.101 1.045 4.550 -6.011 0.000 0.334 115 Y C 0.861 176.734 175.900 -0.046 0.000 1.055 115 Y CA 0.166 58.199 58.100 -0.111 0.000 1.143 115 Y CB 0.814 38.788 38.460 -0.811 0.000 1.193 115 Y HN 0.687 nan 8.280 nan 0.000 0.477 116 D N 4.367 124.494 120.400 -0.454 0.000 2.429 116 D HA 0.071 1.110 4.640 -6.002 0.000 0.242 116 D C -0.188 175.930 176.300 -0.302 0.000 1.076 116 D CA 0.661 54.505 54.000 -0.260 0.000 0.955 116 D CB 0.563 41.254 40.800 -0.182 0.000 1.076 116 D HN 0.745 nan 8.370 nan 0.000 0.448 117 R N -0.850 119.337 120.500 -0.522 0.000 2.728 117 R HA 0.639 1.377 4.340 -6.002 0.000 0.274 117 R C -1.350 174.826 176.300 -0.207 0.000 1.030 117 R CA -0.869 55.107 56.100 -0.207 0.000 0.876 117 R CB 1.014 31.285 30.300 -0.049 0.000 1.259 117 R HN -0.014 nan 8.270 nan 0.000 0.468 118 A N 1.719 124.578 122.820 0.064 0.000 2.371 118 A HA 0.494 1.213 4.320 -6.002 0.000 0.257 118 A C 0.148 177.753 177.584 0.036 0.000 1.089 118 A CA -0.559 51.532 52.037 0.091 0.000 0.794 118 A CB 0.198 19.285 19.000 0.146 0.000 1.029 118 A HN 0.478 nan 8.150 nan 0.000 0.488 119 I N 0.000 120.591 120.570 0.036 0.000 2.984 119 I HA 0.000 0.569 4.170 -6.002 0.000 0.288 119 I CA 0.000 61.313 61.300 0.022 0.000 1.566 119 I CB 0.000 38.009 38.000 0.014 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494