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 2p49_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETAAAKFERQ HMDSSTXXXX SSNYcNQMMK SRNLTKDRcK PVNTFVHESL DATA SEQUENCE ADVQAVcSQK NVAcKNGQTN cYQSYSTMSI TDcRETGSSK YPNcAYKTTQ DATA SEQUENCE ANKHIIVAcE GNPYVPVHFD ASV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.617 176.600 0.028 0.000 1.382 2 E CA 0.000 56.414 56.400 0.023 0.000 0.976 2 E CB 0.000 29.713 29.700 0.022 0.000 0.812 3 T N 0.862 115.436 114.554 0.032 0.000 2.813 3 T HA 0.486 4.837 4.350 0.001 0.000 0.297 3 T C 1.379 176.108 174.700 0.048 0.000 1.036 3 T CA 0.126 62.247 62.100 0.035 0.000 1.044 3 T CB 1.517 70.405 68.868 0.033 0.000 0.993 3 T HN 0.559 nan 8.240 nan 0.000 0.535 4 A N 1.593 124.442 122.820 0.048 0.000 1.908 4 A HA 0.148 4.469 4.320 0.001 0.000 0.218 4 A C 2.667 180.307 177.584 0.094 0.000 1.181 4 A CA 1.883 53.960 52.037 0.067 0.000 0.627 4 A CB -1.546 17.483 19.000 0.048 0.000 0.818 4 A HN 1.267 nan 8.150 nan 0.000 0.445 5 A N -0.257 122.603 122.820 0.066 0.000 1.902 5 A HA 0.186 4.507 4.320 0.001 0.000 0.217 5 A C 2.492 180.157 177.584 0.136 0.000 1.181 5 A CA 2.025 54.108 52.037 0.076 0.000 0.623 5 A CB -0.959 18.057 19.000 0.026 0.000 0.818 5 A HN 1.056 nan 8.150 nan 0.000 0.443 6 A N -0.214 122.664 122.820 0.097 0.000 1.930 6 A HA -0.130 4.191 4.320 0.001 0.000 0.217 6 A C 2.096 179.737 177.584 0.096 0.000 1.175 6 A CA 1.951 54.042 52.037 0.090 0.000 0.627 6 A CB -0.421 18.612 19.000 0.056 0.000 0.815 6 A HN 0.565 nan 8.150 nan 0.000 0.443 7 K N -1.283 119.175 120.400 0.097 0.000 2.057 7 K HA -0.166 4.155 4.320 0.001 0.000 0.207 7 K C 1.748 178.408 176.600 0.101 0.000 1.049 7 K CA 1.695 58.027 56.287 0.076 0.000 0.931 7 K CB -0.365 32.181 32.500 0.077 0.000 0.714 7 K HN 0.410 nan 8.250 nan 0.000 0.440 8 F N 1.991 121.981 119.950 0.067 0.000 2.134 8 F HA -0.157 4.370 4.527 0.001 0.000 0.299 8 F C 1.778 177.641 175.800 0.106 0.000 1.097 8 F CA 1.738 59.825 58.000 0.146 0.000 1.264 8 F CB 0.022 39.102 39.000 0.133 0.000 1.001 8 F HN 0.134 nan 8.300 nan 0.000 0.479 9 E N -0.030 120.299 120.200 0.214 0.000 2.077 9 E HA -0.258 4.092 4.350 0.001 0.000 0.193 9 E C 2.306 178.896 176.600 -0.017 0.000 0.989 9 E CA 1.188 57.653 56.400 0.107 0.000 0.800 9 E CB -0.311 29.478 29.700 0.148 0.000 0.746 9 E HN 0.405 nan 8.360 nan 0.000 0.452 10 R N 1.062 121.547 120.500 -0.025 0.000 2.081 10 R HA -0.176 4.164 4.340 0.001 0.000 0.235 10 R C 2.091 178.312 176.300 -0.132 0.000 1.131 10 R CA 1.604 57.675 56.100 -0.047 0.000 0.960 10 R CB 0.059 30.337 30.300 -0.036 0.000 0.856 10 R HN 0.193 nan 8.270 nan 0.000 0.436 11 Q N -1.619 117.981 119.800 -0.333 0.000 2.269 11 Q HA -0.060 4.281 4.340 0.001 0.000 0.201 11 Q C 0.862 176.201 176.000 -1.100 0.000 0.946 11 Q CA 0.801 56.182 55.803 -0.703 0.000 0.877 11 Q CB 0.492 28.669 28.738 -0.935 0.000 0.963 11 Q HN 0.570 nan 8.270 nan 0.000 0.472 12 H N -2.239 116.510 119.070 -0.535 0.000 3.622 12 H HA 0.247 4.804 4.556 0.001 0.000 0.259 12 H C -0.004 175.138 175.328 -0.310 0.000 1.145 12 H CA -0.014 55.618 56.048 -0.692 0.000 1.178 12 H CB 0.949 30.079 29.762 -1.053 0.000 1.542 12 H HN 0.079 nan 8.280 nan 0.000 0.586 13 M N 1.392 120.976 119.600 -0.027 0.000 2.238 13 M HA 0.223 4.704 4.480 0.001 0.000 0.350 13 M C -0.504 175.892 176.300 0.160 0.000 1.138 13 M CA -0.175 55.174 55.300 0.081 0.000 1.040 13 M CB 1.542 34.202 32.600 0.101 0.000 1.639 13 M HN -0.023 nan 8.290 nan 0.000 0.451 14 D N 1.018 121.521 120.400 0.171 0.000 2.621 14 D HA 0.305 4.946 4.640 0.001 0.000 0.274 14 D C 0.173 176.615 176.300 0.236 0.000 1.215 14 D CA 0.013 54.136 54.000 0.205 0.000 0.810 14 D CB 0.723 41.695 40.800 0.287 0.000 1.248 14 D HN 0.422 nan 8.370 nan 0.000 0.517 15 S N -0.568 115.222 115.700 0.150 0.000 2.453 15 S HA -0.110 4.361 4.470 0.001 0.000 0.231 15 S C 1.970 176.632 174.600 0.103 0.000 1.005 15 S CA 0.987 59.264 58.200 0.129 0.000 0.949 15 S CB 0.105 63.361 63.200 0.093 0.000 0.774 15 S HN 0.553 nan 8.310 nan 0.000 0.510 16 S N 0.894 116.644 115.700 0.082 0.000 2.436 16 S HA 0.038 4.509 4.470 0.001 0.000 0.228 16 S C 1.036 175.648 174.600 0.020 0.000 1.014 16 S CA 0.296 58.522 58.200 0.044 0.000 0.950 16 S CB -0.471 62.748 63.200 0.031 0.000 0.784 16 S HN 0.310 nan 8.310 nan 0.000 0.504 23 S N 2.693 118.419 115.700 0.043 0.000 2.522 23 S HA 0.038 4.509 4.470 0.001 0.000 0.227 23 S C 1.179 175.827 174.600 0.080 0.000 0.986 23 S CA 0.894 59.129 58.200 0.059 0.000 0.929 23 S CB -0.337 62.887 63.200 0.041 0.000 0.769 23 S HN 0.612 nan 8.310 nan 0.000 0.529 24 N N 0.237 118.982 118.700 0.075 0.000 2.336 24 N HA 0.131 4.872 4.740 0.001 0.000 0.189 24 N C 0.934 176.490 175.510 0.075 0.000 1.113 24 N CA -0.113 52.977 53.050 0.067 0.000 0.858 24 N CB -0.487 38.020 38.487 0.033 0.000 0.970 24 N HN 0.555 nan 8.380 nan 0.000 0.471 25 Y N 0.131 120.414 120.300 -0.029 0.000 2.081 25 Y HA -0.372 4.179 4.550 0.002 0.000 0.280 25 Y C 2.105 177.952 175.900 -0.087 0.000 1.163 25 Y CA 1.899 59.956 58.100 -0.073 0.000 1.135 25 Y CB -0.511 37.905 38.460 -0.074 0.000 0.970 25 Y HN 0.155 nan 8.280 nan 0.000 0.498 26 c N 0.798 119.443 118.600 0.075 0.000 2.440 26 c HA -0.160 4.411 4.570 0.001 0.000 0.278 26 c C 2.514 176.545 174.090 -0.099 0.000 1.295 26 c CA 1.134 57.444 56.329 -0.032 0.000 1.738 26 c CB -1.344 41.254 42.510 0.147 0.000 1.987 26 c HN 0.642 nan 8.230 nan 0.000 0.492 27 N N 0.627 119.348 118.700 0.034 0.000 2.120 27 N HA -0.182 4.559 4.740 0.001 0.000 0.188 27 N C 1.829 177.308 175.510 -0.052 0.000 1.024 27 N CA 1.271 54.362 53.050 0.069 0.000 0.852 27 N CB -0.640 37.899 38.487 0.086 0.000 1.003 27 N HN 0.697 nan 8.380 nan 0.000 0.424 28 Q N -0.179 119.539 119.800 -0.136 0.000 2.046 28 Q HA -0.055 4.286 4.340 0.001 0.000 0.200 28 Q C 1.714 177.546 176.000 -0.280 0.000 0.975 28 Q CA 1.166 56.856 55.803 -0.188 0.000 0.836 28 Q CB 0.101 28.709 28.738 -0.218 0.000 0.896 28 Q HN 0.178 nan 8.270 nan 0.000 0.428 29 M N -0.389 118.921 119.600 -0.482 0.000 2.236 29 M HA -0.064 4.417 4.480 0.001 0.000 0.266 29 M C 2.110 178.232 176.300 -0.297 0.000 1.070 29 M CA 0.979 55.929 55.300 -0.583 0.000 1.137 29 M CB -0.640 31.206 32.600 -1.256 0.000 1.378 29 M HN 0.339 nan 8.290 nan 0.000 0.426 30 M N 0.234 119.687 119.600 -0.245 0.000 2.159 30 M HA -0.174 4.307 4.480 0.001 0.000 0.263 30 M C 1.956 178.199 176.300 -0.095 0.000 1.063 30 M CA 1.601 56.782 55.300 -0.198 0.000 1.110 30 M CB -1.182 31.074 32.600 -0.573 0.000 1.374 30 M HN 0.243 nan 8.290 nan 0.000 0.411 31 K N -0.353 120.002 120.400 -0.074 0.000 2.031 31 K HA -0.026 4.295 4.320 0.001 0.000 0.205 31 K C 2.204 178.775 176.600 -0.049 0.000 1.049 31 K CA 1.490 57.759 56.287 -0.030 0.000 0.939 31 K CB -0.147 32.341 32.500 -0.021 0.000 0.717 31 K HN 0.151 nan 8.250 nan 0.000 0.438 32 S N 0.658 116.305 115.700 -0.089 0.000 2.399 32 S HA -0.037 4.434 4.470 0.001 0.000 0.231 32 S C 1.454 176.017 174.600 -0.063 0.000 1.022 32 S CA 1.001 59.150 58.200 -0.084 0.000 0.983 32 S CB 0.004 63.127 63.200 -0.128 0.000 0.803 32 S HN 0.184 nan 8.310 nan 0.000 0.480 33 R N 1.327 121.794 120.500 -0.055 0.000 2.356 33 R HA 0.261 4.601 4.340 0.001 0.000 0.234 33 R C -0.118 176.165 176.300 -0.028 0.000 0.929 33 R CA -0.079 56.005 56.100 -0.026 0.000 1.084 33 R CB -0.763 29.556 30.300 0.031 0.000 1.105 33 R HN 0.247 nan 8.270 nan 0.000 0.515 34 N N -0.017 118.670 118.700 -0.021 0.000 2.818 34 N HA -0.148 4.593 4.740 0.001 0.000 0.250 34 N C 0.167 175.675 175.510 -0.003 0.000 1.108 34 N CA 0.565 53.611 53.050 -0.006 0.000 0.745 34 N CB -1.567 36.917 38.487 -0.006 0.000 1.104 34 N HN 0.267 nan 8.380 nan 0.000 0.557 35 L N -0.413 120.803 121.223 -0.012 0.000 2.611 35 L HA 0.162 4.503 4.340 0.001 0.000 0.229 35 L C 1.627 178.531 176.870 0.056 0.000 1.137 35 L CA 1.181 56.013 54.840 -0.014 0.000 0.901 35 L CB -0.030 41.982 42.059 -0.078 0.000 1.098 35 L HN 0.309 nan 8.230 nan 0.000 0.456 36 T N -5.350 109.261 114.554 0.095 0.000 3.084 36 T HA 0.069 4.420 4.350 0.001 0.000 0.270 36 T C 1.430 176.263 174.700 0.222 0.000 1.008 36 T CA -0.345 61.869 62.100 0.190 0.000 0.900 36 T CB 0.439 69.427 68.868 0.200 0.000 1.084 36 T HN 0.094 nan 8.240 nan 0.000 0.538 37 K N 1.512 121.996 120.400 0.141 0.000 1.984 37 K HA -0.085 4.236 4.320 0.001 0.000 0.209 37 K C 1.292 178.011 176.600 0.199 0.000 1.046 37 K CA 1.827 58.202 56.287 0.146 0.000 0.934 37 K CB -0.001 32.542 32.500 0.072 0.000 0.717 37 K HN 0.223 nan 8.250 nan 0.000 0.438 38 D N 0.048 120.486 120.400 0.063 0.000 2.355 38 D HA 0.005 4.646 4.640 0.001 0.000 0.206 38 D C 0.419 176.430 176.300 -0.481 0.000 1.010 38 D CA 0.426 54.382 54.000 -0.073 0.000 0.875 38 D CB 0.536 41.295 40.800 -0.068 0.000 0.966 38 D HN 0.333 nan 8.370 nan 0.000 0.512 39 R N -1.006 119.242 120.500 -0.419 0.000 2.728 39 R HA 0.383 4.724 4.340 0.001 0.000 0.274 39 R C -1.452 174.808 176.300 -0.067 0.000 1.030 39 R CA -0.717 55.025 56.100 -0.597 0.000 0.876 39 R CB 0.450 30.557 30.300 -0.323 0.000 1.259 39 R HN -0.187 nan 8.270 nan 0.000 0.468 40 c N 1.915 120.561 118.600 0.075 0.000 2.416 40 c HA 0.252 4.823 4.570 0.001 0.000 0.355 40 c C 0.585 174.766 174.090 0.153 0.000 1.211 40 c CA -0.338 56.108 56.329 0.196 0.000 1.699 40 c CB -0.571 42.029 42.510 0.151 0.000 2.310 40 c HN 0.676 nan 8.230 nan 0.000 0.539 41 K N 4.869 125.376 120.400 0.179 0.000 2.436 41 K HA 0.044 4.365 4.320 0.001 0.000 0.282 41 K C -1.584 175.144 176.600 0.214 0.000 1.044 41 K CA -0.642 55.720 56.287 0.125 0.000 1.028 41 K CB 0.723 33.255 32.500 0.054 0.000 0.919 41 K HN 0.353 nan 8.250 nan 0.000 0.474 42 P HA -0.093 nan 4.420 nan 0.000 0.217 42 P C -0.570 176.849 177.300 0.198 0.000 1.151 42 P CA 0.539 63.730 63.100 0.150 0.000 0.828 42 P CB 0.369 32.117 31.700 0.079 0.000 0.788 43 V N -0.705 119.293 119.914 0.140 0.000 2.760 43 V HA 0.512 4.633 4.120 0.001 0.000 0.309 43 V C -0.797 175.315 176.094 0.030 0.000 1.077 43 V CA -0.591 61.773 62.300 0.106 0.000 0.910 43 V CB 2.035 33.907 31.823 0.082 0.000 1.008 43 V HN -0.065 nan 8.190 nan 0.000 0.424 44 N N 1.107 119.777 118.700 -0.049 0.000 2.431 44 N HA 0.560 5.300 4.740 0.001 0.000 0.275 44 N C -1.173 174.143 175.510 -0.324 0.000 1.091 44 N CA -0.264 52.663 53.050 -0.205 0.000 0.922 44 N CB 2.319 40.601 38.487 -0.341 0.000 1.666 44 N HN 0.641 nan 8.380 nan 0.000 0.484 45 T N 2.591 116.846 114.554 -0.499 0.000 2.824 45 T HA 0.522 4.873 4.350 0.001 0.000 0.280 45 T C -0.913 173.331 174.700 -0.760 0.000 0.995 45 T CA -0.116 61.609 62.100 -0.625 0.000 1.009 45 T CB 0.268 68.533 68.868 -1.006 0.000 0.955 45 T HN 0.246 nan 8.240 nan 0.000 0.452 46 F N 1.453 121.223 119.950 -0.300 0.000 2.450 46 F HA 0.584 5.111 4.527 0.001 0.000 0.332 46 F C -0.003 175.505 175.800 -0.487 0.000 1.093 46 F CA -1.001 56.827 58.000 -0.288 0.000 1.003 46 F CB 1.502 40.466 39.000 -0.059 0.000 1.151 46 F HN 0.168 nan 8.300 nan 0.000 0.474 47 V N 3.199 122.962 119.914 -0.252 0.000 2.417 47 V HA 0.258 4.379 4.120 0.001 0.000 0.291 47 V C -0.340 175.573 176.094 -0.302 0.000 1.024 47 V CA -0.852 61.286 62.300 -0.271 0.000 0.861 47 V CB 1.115 32.927 31.823 -0.018 0.000 0.985 47 V HN 0.631 nan 8.190 nan 0.000 0.436 48 H N 3.844 122.947 119.070 0.055 0.000 2.483 48 H HA 0.527 5.084 4.556 0.001 0.000 0.224 48 H C -0.204 175.145 175.328 0.036 0.000 1.690 48 H CA -0.261 55.806 56.048 0.032 0.000 1.217 48 H CB 0.248 30.000 29.762 -0.017 0.000 1.619 48 H HN 0.622 nan 8.280 nan 0.000 0.528 49 E N 0.637 120.900 120.200 0.106 0.000 2.433 49 E HA 0.232 4.583 4.350 0.001 0.000 0.273 49 E C -0.019 176.633 176.600 0.087 0.000 0.950 49 E CA -0.795 55.658 56.400 0.088 0.000 0.796 49 E CB 2.045 31.790 29.700 0.074 0.000 1.330 49 E HN 0.355 nan 8.360 nan 0.000 0.455 50 S N 0.157 115.901 115.700 0.073 0.000 2.579 50 S HA 0.016 4.487 4.470 0.001 0.000 0.275 50 S C 1.199 175.846 174.600 0.077 0.000 1.345 50 S CA -0.487 57.754 58.200 0.069 0.000 1.031 50 S CB 0.578 63.810 63.200 0.053 0.000 0.892 50 S HN 0.547 nan 8.310 nan 0.000 0.529 51 L N 2.517 123.788 121.223 0.079 0.000 2.042 51 L HA 0.024 4.365 4.340 0.001 0.000 0.210 51 L C 2.579 179.487 176.870 0.063 0.000 1.076 51 L CA 2.389 57.281 54.840 0.088 0.000 0.749 51 L CB -1.537 40.572 42.059 0.082 0.000 0.893 51 L HN 0.955 nan 8.230 nan 0.000 0.432 52 A N -0.774 122.074 122.820 0.047 0.000 1.908 52 A HA -0.244 4.077 4.320 0.001 0.000 0.218 52 A C 2.012 179.614 177.584 0.030 0.000 1.181 52 A CA 2.011 54.067 52.037 0.032 0.000 0.627 52 A CB -0.901 18.116 19.000 0.030 0.000 0.818 52 A HN 0.525 nan 8.150 nan 0.000 0.445 53 D N -0.579 119.845 120.400 0.041 0.000 2.144 53 D HA -0.074 4.567 4.640 0.001 0.000 0.200 53 D C 2.016 178.338 176.300 0.037 0.000 0.978 53 D CA 1.274 55.298 54.000 0.041 0.000 0.833 53 D CB -0.241 40.589 40.800 0.050 0.000 0.961 53 D HN 0.227 nan 8.370 nan 0.000 0.470 54 V N 0.565 120.511 119.914 0.054 0.000 2.379 54 V HA -0.199 3.922 4.120 0.001 0.000 0.245 54 V C 2.350 178.435 176.094 -0.014 0.000 1.044 54 V CA 1.372 63.708 62.300 0.059 0.000 1.036 54 V CB -0.475 31.441 31.823 0.155 0.000 0.664 54 V HN 0.174 nan 8.190 nan 0.000 0.453 55 Q N 0.130 119.916 119.800 -0.023 0.000 2.170 55 Q HA -0.159 4.182 4.340 0.001 0.000 0.203 55 Q C 2.330 178.276 176.000 -0.090 0.000 0.976 55 Q CA 1.643 57.395 55.803 -0.085 0.000 0.858 55 Q CB -0.425 28.282 28.738 -0.051 0.000 0.907 55 Q HN 0.667 nan 8.270 nan 0.000 0.433 56 A N 0.343 123.135 122.820 -0.047 0.000 2.125 56 A HA -0.108 4.213 4.320 0.001 0.000 0.219 56 A C 2.199 179.740 177.584 -0.072 0.000 1.156 56 A CA 0.915 52.928 52.037 -0.040 0.000 0.671 56 A CB -0.411 18.589 19.000 -0.001 0.000 0.794 56 A HN 0.216 nan 8.150 nan 0.000 0.459 57 V N -1.035 118.824 119.914 -0.092 0.000 2.594 57 V HA -0.288 3.833 4.120 0.001 0.000 0.253 57 V C 2.298 178.296 176.094 -0.161 0.000 1.069 57 V CA 1.759 63.991 62.300 -0.114 0.000 1.082 57 V CB -1.096 30.673 31.823 -0.091 0.000 0.680 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N 0.779 119.221 118.600 -0.264 0.000 2.449 58 c HA -0.032 4.539 4.570 0.001 0.000 0.283 58 c C 2.484 176.272 174.090 -0.502 0.000 1.453 58 c CA 1.068 57.075 56.329 -0.535 0.000 1.779 58 c CB -1.494 40.708 42.510 -0.514 0.000 1.779 58 c HN 0.726 nan 8.230 nan 0.000 0.546 59 S N -1.302 114.274 115.700 -0.206 0.000 2.602 59 S HA 0.213 4.684 4.470 0.001 0.000 0.240 59 S C 0.386 174.992 174.600 0.011 0.000 0.992 59 S CA -0.367 57.784 58.200 -0.081 0.000 0.971 59 S CB -0.012 63.173 63.200 -0.024 0.000 0.855 59 S HN 0.703 nan 8.310 nan 0.000 0.481 60 Q N 1.410 121.184 119.800 -0.043 0.000 3.028 60 Q HA 0.388 4.729 4.340 0.001 0.000 0.204 60 Q C -0.316 175.639 176.000 -0.075 0.000 1.155 60 Q CA -0.758 54.877 55.803 -0.280 0.000 0.447 60 Q CB 0.282 28.588 28.738 -0.719 0.000 5.412 60 Q HN 0.250 nan 8.270 nan 0.000 0.322 61 K N 2.212 122.444 120.400 -0.281 0.000 2.316 61 K HA 0.069 4.390 4.320 0.001 0.000 0.289 61 K C -0.579 175.950 176.600 -0.117 0.000 1.070 61 K CA 0.022 56.281 56.287 -0.047 0.000 0.928 61 K CB 0.216 32.706 32.500 -0.016 0.000 1.039 61 K HN 0.394 nan 8.250 nan 0.000 0.480 62 N N 3.852 122.452 118.700 -0.166 0.000 2.452 62 N HA 0.046 4.787 4.740 0.001 0.000 0.266 62 N C -0.642 174.667 175.510 -0.336 0.000 1.209 62 N CA -0.306 52.424 53.050 -0.534 0.000 0.929 62 N CB 0.588 38.882 38.487 -0.321 0.000 1.063 62 N HN 0.344 nan 8.380 nan 0.000 0.472 63 V N 0.559 120.247 119.914 -0.377 0.000 3.130 63 V HA 0.801 4.922 4.120 0.001 0.000 0.310 63 V C -0.166 175.811 176.094 -0.195 0.000 1.158 63 V CA -1.213 60.955 62.300 -0.219 0.000 1.029 63 V CB 1.032 32.751 31.823 -0.173 0.000 1.057 63 V HN 0.668 nan 8.190 nan 0.000 0.436 64 A N 0.841 123.586 122.820 -0.125 0.000 2.425 64 A HA 0.539 4.860 4.320 0.001 0.000 0.249 64 A C 0.494 178.029 177.584 -0.081 0.000 1.084 64 A CA -0.045 51.936 52.037 -0.093 0.000 0.781 64 A CB -0.264 18.698 19.000 -0.063 0.000 1.019 64 A HN 1.217 nan 8.150 nan 0.000 0.490 65 c N 1.788 120.352 118.600 -0.059 0.000 2.656 65 c HA 0.211 4.782 4.570 0.001 0.000 0.391 65 c C 2.242 176.324 174.090 -0.014 0.000 1.300 65 c CA -0.070 56.244 56.329 -0.026 0.000 2.302 65 c CB 0.471 42.979 42.510 -0.003 0.000 2.655 65 c HN 1.028 nan 8.230 nan 0.000 0.656 66 K N 1.712 122.118 120.400 0.009 0.000 2.280 66 K HA -0.163 4.158 4.320 0.001 0.000 0.202 66 K C 1.068 177.671 176.600 0.006 0.000 1.047 66 K CA 2.062 58.355 56.287 0.010 0.000 0.942 66 K CB -0.343 32.175 32.500 0.029 0.000 0.739 66 K HN 0.774 nan 8.250 nan 0.000 0.457 67 N N 0.361 119.062 118.700 0.001 0.000 2.412 67 N HA 0.011 4.752 4.740 0.001 0.000 0.184 67 N C 1.198 176.698 175.510 -0.017 0.000 1.101 67 N CA 1.035 54.078 53.050 -0.011 0.000 0.881 67 N CB 0.532 39.003 38.487 -0.026 0.000 0.969 67 N HN 0.481 nan 8.380 nan 0.000 0.459 68 G N -0.641 108.147 108.800 -0.019 0.000 2.218 68 G HA2 -0.264 3.697 3.960 0.001 0.000 0.216 68 G HA3 -0.264 3.697 3.960 0.001 0.000 0.216 68 G C -0.166 174.718 174.900 -0.026 0.000 0.994 68 G CA -0.012 45.074 45.100 -0.022 0.000 0.637 68 G HN 0.465 nan 8.290 nan 0.000 0.505 69 Q N 0.362 120.145 119.800 -0.029 0.000 2.474 69 Q HA 0.440 4.781 4.340 0.001 0.000 0.256 69 Q C 1.460 177.440 176.000 -0.034 0.000 1.048 69 Q CA 1.135 56.921 55.803 -0.027 0.000 0.922 69 Q CB 0.448 29.169 28.738 -0.029 0.000 1.288 69 Q HN 0.520 nan 8.270 nan 0.000 0.484 70 T N -2.837 111.698 114.554 -0.030 0.000 3.145 70 T HA 0.075 4.426 4.350 0.001 0.000 0.281 70 T C 0.239 174.901 174.700 -0.064 0.000 1.003 70 T CA -0.461 61.606 62.100 -0.055 0.000 0.901 70 T CB -0.014 68.828 68.868 -0.043 0.000 1.112 70 T HN 0.627 nan 8.240 nan 0.000 0.535 71 N N 0.808 119.504 118.700 -0.007 0.000 2.451 71 N HA 0.178 4.919 4.740 0.001 0.000 0.264 71 N C -0.397 175.154 175.510 0.069 0.000 1.167 71 N CA -0.408 52.700 53.050 0.096 0.000 0.898 71 N CB -0.660 37.943 38.487 0.193 0.000 1.176 71 N HN 0.275 nan 8.380 nan 0.000 0.507 72 c N 0.410 118.918 118.600 -0.152 0.000 2.351 72 c HA 0.572 5.142 4.570 0.001 0.000 0.359 72 c C -0.594 173.180 174.090 -0.526 0.000 1.193 72 c CA -0.335 55.900 56.329 -0.157 0.000 2.270 72 c CB -0.161 42.278 42.510 -0.119 0.000 2.369 72 c HN 0.444 nan 8.230 nan 0.000 0.553 73 Y N 0.676 120.903 120.300 -0.123 0.000 2.421 73 Y HA 0.450 5.001 4.550 0.001 0.000 0.339 73 Y C -0.065 175.728 175.900 -0.177 0.000 0.996 73 Y CA -0.363 57.654 58.100 -0.137 0.000 1.046 73 Y CB 1.223 39.600 38.460 -0.137 0.000 1.226 73 Y HN 0.626 nan 8.280 nan 0.000 0.445 74 Q N 2.238 121.976 119.800 -0.104 0.000 2.293 74 Q HA 0.522 4.863 4.340 0.001 0.000 0.261 74 Q C -0.631 175.276 176.000 -0.155 0.000 0.960 74 Q CA -0.866 54.864 55.803 -0.120 0.000 0.882 74 Q CB 1.244 29.902 28.738 -0.132 0.000 1.275 74 Q HN 0.767 nan 8.270 nan 0.000 0.445 75 S N 3.183 118.846 115.700 -0.063 0.000 2.531 75 S HA 0.074 4.545 4.470 0.001 0.000 0.279 75 S C 0.349 175.007 174.600 0.096 0.000 1.305 75 S CA -0.386 57.788 58.200 -0.043 0.000 1.058 75 S CB 0.355 63.579 63.200 0.040 0.000 0.899 75 S HN 0.665 nan 8.310 nan 0.000 0.493 76 Y N 2.413 122.801 120.300 0.146 0.000 2.181 76 Y HA 0.044 4.595 4.550 0.002 0.000 0.288 76 Y C 2.046 178.084 175.900 0.231 0.000 1.146 76 Y CA 0.995 59.187 58.100 0.153 0.000 1.164 76 Y CB -0.775 37.738 38.460 0.088 0.000 0.982 76 Y HN 0.722 nan 8.280 nan 0.000 0.515 77 S N -0.005 115.868 115.700 0.288 0.000 2.616 77 S HA 0.297 4.768 4.470 0.001 0.000 0.277 77 S C 0.279 174.844 174.600 -0.058 0.000 1.234 77 S CA -0.566 57.707 58.200 0.121 0.000 1.028 77 S CB 0.315 63.563 63.200 0.081 0.000 0.988 77 S HN 0.378 nan 8.310 nan 0.000 0.522 78 T N 2.540 116.907 114.554 -0.311 0.000 2.856 78 T HA 0.463 4.814 4.350 0.001 0.000 0.306 78 T C 0.020 174.654 174.700 -0.110 0.000 1.062 78 T CA -0.333 61.555 62.100 -0.353 0.000 1.083 78 T CB 0.133 68.789 68.868 -0.353 0.000 0.984 78 T HN 0.619 nan 8.240 nan 0.000 0.542 79 M N 1.161 120.727 119.600 -0.057 0.000 2.591 79 M HA 0.347 4.828 4.480 0.001 0.000 0.306 79 M C -0.231 176.078 176.300 0.015 0.000 1.190 79 M CA -0.835 54.468 55.300 0.004 0.000 0.889 79 M CB 2.689 35.311 32.600 0.036 0.000 1.728 79 M HN 0.613 nan 8.290 nan 0.000 0.458 80 S N 3.352 119.076 115.700 0.040 0.000 2.443 80 S HA 0.436 4.907 4.470 0.001 0.000 0.284 80 S C -0.360 174.280 174.600 0.067 0.000 1.206 80 S CA -0.425 57.819 58.200 0.074 0.000 1.074 80 S CB -0.688 62.579 63.200 0.111 0.000 0.963 80 S HN 0.520 nan 8.310 nan 0.000 0.501 81 I N 0.248 120.844 120.570 0.043 0.000 3.145 81 I HA 0.754 4.924 4.170 0.001 0.000 0.313 81 I C -0.737 175.385 176.117 0.009 0.000 1.122 81 I CA -0.809 60.454 61.300 -0.061 0.000 0.987 81 I CB 2.591 40.563 38.000 -0.047 0.000 1.236 81 I HN 0.215 nan 8.210 nan 0.000 0.453 82 T N 1.560 116.100 114.554 -0.024 0.000 2.881 82 T HA 0.340 4.690 4.350 0.001 0.000 0.291 82 T C -1.157 173.589 174.700 0.078 0.000 0.990 82 T CA -0.388 61.759 62.100 0.079 0.000 0.976 82 T CB 1.057 70.002 68.868 0.129 0.000 0.970 82 T HN 0.497 nan 8.240 nan 0.000 0.438 83 D N 1.964 122.401 120.400 0.062 0.000 2.277 83 D HA 0.371 5.012 4.640 0.001 0.000 0.249 83 D C -0.392 175.977 176.300 0.115 0.000 1.134 83 D CA -0.255 53.775 54.000 0.051 0.000 0.863 83 D CB 0.914 41.741 40.800 0.045 0.000 1.143 83 D HN 0.492 nan 8.370 nan 0.000 0.458 84 c N 3.286 121.955 118.600 0.114 0.000 2.319 84 c HA 0.602 5.173 4.570 0.001 0.000 0.323 84 c C 0.485 174.707 174.090 0.221 0.000 1.277 84 c CA -0.801 55.628 56.329 0.166 0.000 1.517 84 c CB 0.326 42.879 42.510 0.073 0.000 2.206 84 c HN 0.496 nan 8.230 nan 0.000 0.486 85 R N 1.784 122.472 120.500 0.312 0.000 2.621 85 R HA 0.339 4.679 4.340 0.001 0.000 0.284 85 R C -0.519 175.912 176.300 0.218 0.000 0.998 85 R CA -0.383 55.864 56.100 0.246 0.000 0.895 85 R CB 1.227 31.606 30.300 0.132 0.000 1.195 85 R HN 0.806 nan 8.270 nan 0.000 0.450 86 E N 1.398 121.631 120.200 0.056 0.000 2.415 86 E HA -0.017 4.334 4.350 0.001 0.000 0.262 86 E C 0.020 176.551 176.600 -0.114 0.000 1.038 86 E CA 0.492 56.747 56.400 -0.242 0.000 0.921 86 E CB 0.801 30.368 29.700 -0.223 0.000 0.950 86 E HN 0.608 nan 8.360 nan 0.000 0.438 87 T N -0.631 113.835 114.554 -0.146 0.000 2.816 87 T HA 0.211 4.561 4.350 0.001 0.000 0.282 87 T C 1.354 176.018 174.700 -0.060 0.000 0.993 87 T CA -0.401 61.658 62.100 -0.068 0.000 0.994 87 T CB 1.365 70.198 68.868 -0.058 0.000 1.025 87 T HN 0.494 nan 8.240 nan 0.000 0.529 88 G N 0.123 108.903 108.800 -0.033 0.000 2.432 88 G HA2 -0.136 3.824 3.960 0.001 0.000 0.219 88 G HA3 -0.136 3.824 3.960 0.001 0.000 0.219 88 G C 1.616 176.498 174.900 -0.031 0.000 1.135 88 G CA 0.674 45.759 45.100 -0.025 0.000 0.767 88 G HN 0.682 nan 8.290 nan 0.000 0.550 89 S N -0.306 115.372 115.700 -0.037 0.000 2.478 89 S HA 0.166 4.637 4.470 0.001 0.000 0.222 89 S C 1.418 175.989 174.600 -0.048 0.000 1.008 89 S CA -0.016 58.163 58.200 -0.035 0.000 0.928 89 S CB 0.015 63.197 63.200 -0.029 0.000 0.781 89 S HN 0.339 nan 8.310 nan 0.000 0.518 90 S N 2.150 117.803 115.700 -0.078 0.000 2.626 90 S HA 0.058 4.529 4.470 0.001 0.000 0.303 90 S C -0.294 174.273 174.600 -0.055 0.000 1.256 90 S CA 0.442 58.580 58.200 -0.104 0.000 1.069 90 S CB 0.001 63.080 63.200 -0.203 0.000 0.807 90 S HN 0.356 nan 8.310 nan 0.000 0.500 91 K N 4.027 124.411 120.400 -0.027 0.000 2.589 91 K HA 0.110 4.431 4.320 0.001 0.000 0.253 91 K C -1.672 174.961 176.600 0.055 0.000 0.974 91 K CA -0.669 55.630 56.287 0.020 0.000 0.835 91 K CB 0.897 33.403 32.500 0.010 0.000 1.272 91 K HN 0.708 nan 8.250 nan 0.000 0.444 92 Y N 6.371 126.658 120.300 -0.022 0.000 2.745 92 Y HA 0.057 4.608 4.550 0.001 0.000 0.335 92 Y C -1.785 174.112 175.900 -0.005 0.000 1.212 92 Y CA -0.399 57.696 58.100 -0.008 0.000 1.535 92 Y CB 0.883 39.344 38.460 0.002 0.000 1.220 92 Y HN 0.507 nan 8.280 nan 0.000 0.531 93 P HA 0.142 nan 4.420 nan 0.000 0.291 93 P C -0.841 176.238 177.300 -0.369 0.000 1.341 93 P CA 0.239 62.767 63.100 -0.954 0.000 0.999 93 P CB 0.648 31.921 31.700 -0.711 0.000 1.501 94 N N 0.627 119.223 118.700 -0.174 0.000 3.234 94 N HA 0.128 4.869 4.740 0.001 0.000 0.272 94 N C -0.402 175.079 175.510 -0.049 0.000 1.254 94 N CA -0.123 52.874 53.050 -0.089 0.000 1.087 94 N CB -0.153 38.290 38.487 -0.073 0.000 1.356 94 N HN 0.073 nan 8.380 nan 0.000 0.511 95 c N 1.013 119.606 118.600 -0.012 0.000 2.652 95 c HA 0.708 5.278 4.570 0.001 0.000 0.412 95 c C 1.029 175.068 174.090 -0.085 0.000 1.294 95 c CA -0.558 55.754 56.329 -0.029 0.000 2.127 95 c CB -0.270 42.321 42.510 0.136 0.000 2.691 95 c HN 0.632 nan 8.230 nan 0.000 0.615 96 A N 2.223 124.861 122.820 -0.303 0.000 2.520 96 A HA 0.816 5.137 4.320 0.001 0.000 0.298 96 A C -1.692 175.602 177.584 -0.484 0.000 1.051 96 A CA -0.401 51.510 52.037 -0.210 0.000 0.690 96 A CB 0.874 19.810 19.000 -0.106 0.000 1.281 96 A HN 0.776 nan 8.150 nan 0.000 0.402 97 Y N 0.464 120.783 120.300 0.031 0.000 2.512 97 Y HA 0.572 5.122 4.550 0.001 0.000 0.348 97 Y C 0.154 176.082 175.900 0.046 0.000 0.990 97 Y CA -0.610 57.516 58.100 0.043 0.000 1.033 97 Y CB 2.387 40.881 38.460 0.056 0.000 1.259 97 Y HN 0.726 nan 8.280 nan 0.000 0.461 98 K N 1.248 121.762 120.400 0.191 0.000 2.156 98 K HA 0.522 4.843 4.320 0.001 0.000 0.271 98 K C -0.982 175.720 176.600 0.170 0.000 0.995 98 K CA -0.352 56.020 56.287 0.141 0.000 0.890 98 K CB 0.941 33.496 32.500 0.090 0.000 1.073 98 K HN 0.709 nan 8.250 nan 0.000 0.454 99 T N 2.769 117.409 114.554 0.144 0.000 2.767 99 T HA 0.276 4.627 4.350 0.001 0.000 0.284 99 T C -0.925 173.832 174.700 0.095 0.000 0.973 99 T CA -0.354 61.833 62.100 0.146 0.000 0.996 99 T CB 1.338 70.301 68.868 0.159 0.000 0.927 99 T HN 0.537 nan 8.240 nan 0.000 0.456 100 T N 4.686 119.291 114.554 0.086 0.000 2.890 100 T HA 0.305 4.656 4.350 0.001 0.000 0.295 100 T C -0.419 174.305 174.700 0.040 0.000 0.993 100 T CA -0.969 61.163 62.100 0.054 0.000 0.979 100 T CB 1.372 70.272 68.868 0.054 0.000 0.967 100 T HN 0.360 nan 8.240 nan 0.000 0.441 101 Q N 1.693 121.503 119.800 0.017 0.000 2.340 101 Q HA 0.758 5.099 4.340 0.001 0.000 0.249 101 Q C -0.265 175.746 176.000 0.018 0.000 0.957 101 Q CA -0.398 55.410 55.803 0.008 0.000 0.882 101 Q CB 1.583 30.309 28.738 -0.021 0.000 1.235 101 Q HN 0.872 nan 8.270 nan 0.000 0.439 102 A N 2.218 125.053 122.820 0.024 0.000 2.609 102 A HA 0.672 4.993 4.320 0.001 0.000 0.291 102 A C -1.262 176.334 177.584 0.020 0.000 1.096 102 A CA -0.901 51.149 52.037 0.023 0.000 0.684 102 A CB 1.291 20.309 19.000 0.030 0.000 1.282 102 A HN 0.729 nan 8.150 nan 0.000 0.412 103 N N 0.543 119.248 118.700 0.008 0.000 2.573 103 N HA 0.516 5.257 4.740 0.001 0.000 0.262 103 N C -1.215 174.276 175.510 -0.032 0.000 1.029 103 N CA -0.380 52.664 53.050 -0.011 0.000 0.882 103 N CB 1.571 40.047 38.487 -0.017 0.000 1.204 103 N HN 0.556 nan 8.380 nan 0.000 0.519 104 K N 0.365 120.744 120.400 -0.034 0.000 2.509 104 K HA 0.396 4.717 4.320 0.001 0.000 0.266 104 K C -1.009 175.549 176.600 -0.070 0.000 0.987 104 K CA -0.904 55.363 56.287 -0.034 0.000 0.868 104 K CB 1.814 34.347 32.500 0.054 0.000 1.421 104 K HN 0.428 nan 8.250 nan 0.000 0.444 105 H N 2.060 121.153 119.070 0.037 0.000 2.848 105 H HA 0.101 4.658 4.556 0.001 0.000 0.317 105 H C 0.275 175.607 175.328 0.006 0.000 1.046 105 H CA 0.127 56.187 56.048 0.021 0.000 1.470 105 H CB 0.246 30.012 29.762 0.008 0.000 1.483 105 H HN 0.477 nan 8.280 nan 0.000 0.548 106 I N 0.969 121.594 120.570 0.091 0.000 2.532 106 I HA 0.419 4.590 4.170 0.001 0.000 0.292 106 I C -0.291 175.728 176.117 -0.163 0.000 1.014 106 I CA -0.536 60.751 61.300 -0.022 0.000 1.340 106 I CB 0.891 38.925 38.000 0.056 0.000 1.422 106 I HN 0.334 nan 8.210 nan 0.000 0.528 107 I N 6.338 126.673 120.570 -0.392 0.000 2.447 107 I HA 0.462 4.632 4.170 0.001 0.000 0.287 107 I C -0.452 175.344 176.117 -0.535 0.000 1.023 107 I CA -0.904 60.190 61.300 -0.344 0.000 1.083 107 I CB 1.914 39.768 38.000 -0.243 0.000 1.245 107 I HN 0.578 nan 8.210 nan 0.000 0.434 108 V N 2.613 122.326 119.914 -0.335 0.000 2.914 108 V HA 0.926 5.047 4.120 0.001 0.000 0.314 108 V C -0.058 175.963 176.094 -0.121 0.000 1.084 108 V CA -0.741 61.371 62.300 -0.312 0.000 0.963 108 V CB 1.719 33.363 31.823 -0.298 0.000 1.025 108 V HN 0.749 nan 8.190 nan 0.000 0.432 109 A N 2.179 124.981 122.820 -0.029 0.000 2.309 109 A HA 0.739 5.059 4.320 0.001 0.000 0.298 109 A C -0.046 177.471 177.584 -0.113 0.000 1.165 109 A CA -0.299 51.761 52.037 0.037 0.000 0.821 109 A CB 0.348 19.438 19.000 0.150 0.000 1.102 109 A HN 1.156 nan 8.150 nan 0.000 0.500 110 c N 1.561 120.046 118.600 -0.193 0.000 2.456 110 c HA 0.823 5.393 4.570 0.001 0.000 0.325 110 c C 0.175 173.955 174.090 -0.515 0.000 1.217 110 c CA -0.474 55.491 56.329 -0.606 0.000 1.687 110 c CB 0.757 42.515 42.510 -1.253 0.000 2.270 110 c HN 0.951 nan 8.230 nan 0.000 0.499 111 E N 0.179 120.118 120.200 -0.435 0.000 2.433 111 E HA 0.629 4.979 4.350 0.001 0.000 0.278 111 E C -0.295 176.323 176.600 0.030 0.000 0.976 111 E CA -0.324 56.042 56.400 -0.055 0.000 0.793 111 E CB 2.410 32.108 29.700 -0.003 0.000 1.311 111 E HN 1.233 nan 8.360 nan 0.000 0.460 112 G N 1.529 110.432 108.800 0.172 0.000 2.592 112 G HA2 -0.138 3.823 3.960 0.001 0.000 0.684 112 G HA3 -0.138 3.823 3.960 0.001 0.000 0.684 112 G C -1.086 173.903 174.900 0.148 0.000 1.291 112 G CA -0.529 44.639 45.100 0.113 0.000 0.891 112 G HN 0.480 nan 8.290 nan 0.000 0.544 113 N N 1.290 120.035 118.700 0.075 0.000 2.750 113 N HA 0.511 5.252 4.740 0.001 0.000 0.253 113 N C -1.865 173.664 175.510 0.033 0.000 1.408 113 N CA -0.855 52.227 53.050 0.053 0.000 0.780 113 N CB 0.718 39.220 38.487 0.025 0.000 1.191 113 N HN 0.730 nan 8.380 nan 0.000 0.511 114 P HA 0.280 nan 4.420 nan 0.000 0.284 114 P C -1.233 176.119 177.300 0.087 0.000 1.258 114 P CA -0.388 62.739 63.100 0.045 0.000 0.824 114 P CB 0.963 32.676 31.700 0.022 0.000 1.038 115 Y N 2.332 122.585 120.300 -0.078 0.000 2.452 115 Y HA 0.379 4.930 4.550 0.001 0.000 0.348 115 Y C 0.010 175.826 175.900 -0.140 0.000 0.985 115 Y CA -0.420 57.615 58.100 -0.109 0.000 1.214 115 Y CB 0.049 38.427 38.460 -0.136 0.000 1.136 115 Y HN 0.253 nan 8.280 nan 0.000 0.523 116 V N 4.105 123.840 119.914 -0.298 0.000 3.130 116 V HA 0.741 4.862 4.120 0.001 0.000 0.310 116 V C -2.978 172.836 176.094 -0.468 0.000 1.158 116 V CA -3.343 58.763 62.300 -0.323 0.000 1.029 116 V CB 1.980 33.697 31.823 -0.178 0.000 1.057 116 V HN 0.509 nan 8.190 nan 0.000 0.436 117 P HA 0.262 nan 4.420 nan 0.000 0.267 117 P C 0.446 177.360 177.300 -0.644 0.000 1.205 117 P CA 0.343 62.969 63.100 -0.790 0.000 0.765 117 P CB 0.956 31.799 31.700 -1.428 0.000 0.828 118 V N -0.023 119.697 119.914 -0.324 0.000 3.398 118 V HA 0.383 4.504 4.120 0.001 0.000 0.298 118 V C -0.048 176.199 176.094 0.255 0.000 1.496 118 V CA 0.218 62.518 62.300 -0.001 0.000 1.044 118 V CB -0.826 30.996 31.823 -0.002 0.000 0.880 118 V HN 0.611 nan 8.190 nan 0.000 0.443 119 H N -0.383 118.766 119.070 0.131 0.000 3.086 119 H HA 0.580 5.137 4.556 0.002 0.000 0.353 119 H C -2.071 173.382 175.328 0.208 0.000 1.134 119 H CA -0.834 55.352 56.048 0.229 0.000 1.248 119 H CB 1.825 31.640 29.762 0.089 0.000 1.878 119 H HN 0.118 nan 8.280 nan 0.000 0.527 120 F N 4.481 124.094 119.950 -0.561 0.000 2.391 120 F HA 0.241 4.768 4.527 0.001 0.000 0.359 120 F C 0.411 175.639 175.800 -0.955 0.000 1.122 120 F CA -0.154 57.424 58.000 -0.703 0.000 1.120 120 F CB 1.130 39.406 39.000 -1.206 0.000 1.142 120 F HN 0.825 nan 8.300 nan 0.000 0.483 121 D N 3.525 123.369 120.400 -0.928 0.000 2.369 121 D HA 0.422 5.062 4.640 0.001 0.000 0.231 121 D C -0.374 175.812 176.300 -0.191 0.000 0.967 121 D CA 1.021 54.761 54.000 -0.434 0.000 0.905 121 D CB 0.512 41.211 40.800 -0.168 0.000 1.044 121 D HN 0.601 nan 8.370 nan 0.000 0.487 122 A N -1.268 121.354 122.820 -0.329 0.000 2.544 122 A HA 0.636 4.957 4.320 0.001 0.000 0.291 122 A C -1.384 176.174 177.584 -0.043 0.000 1.055 122 A CA -0.647 51.357 52.037 -0.055 0.000 0.651 122 A CB 1.212 20.184 19.000 -0.046 0.000 1.296 122 A HN -0.048 nan 8.150 nan 0.000 0.431 123 S N -0.571 115.192 115.700 0.104 0.000 2.521 123 S HA 0.795 5.266 4.470 0.001 0.000 0.295 123 S C -0.263 174.391 174.600 0.089 0.000 1.098 123 S CA 0.002 58.276 58.200 0.123 0.000 0.999 123 S CB 1.546 64.859 63.200 0.189 0.000 1.034 123 S HN 1.985 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.978 119.914 0.107 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.365 62.300 0.109 0.000 1.235 124 V CB 0.000 31.856 31.823 0.055 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556