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 1jto_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLQASGGGS VQAGGSLRLS cAASGYTIGP YcMGWFRQAP GKEREGVAAI DATA SEQUENCE NMGGGITYYA DSVKGRFTIS QDNAKNTVYL LMNSLEPEDT AIYYcAADST DATA SEQUENCE IYASYYEcGH GLSTGGYGYD SWGQGTQVTV SS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.029 176.094 -0.108 0.000 1.182 2 V CA 0.000 62.140 62.300 -0.267 0.000 1.235 2 V CB 0.000 31.453 31.823 -0.617 0.000 1.184 3 Q N 2.485 122.257 119.800 -0.046 0.000 2.345 3 Q HA 0.729 5.076 4.340 0.011 0.000 0.275 3 Q C -2.137 173.901 176.000 0.063 0.000 1.063 3 Q CA -0.910 54.904 55.803 0.019 0.000 0.819 3 Q CB 2.955 31.703 28.738 0.015 0.000 1.356 3 Q HN 0.919 nan 8.270 nan 0.000 0.418 4 L N 2.072 123.335 121.223 0.066 0.000 2.313 4 L HA 0.424 4.771 4.340 0.011 0.000 0.283 4 L C -0.578 176.321 176.870 0.049 0.000 1.013 4 L CA -0.771 54.100 54.840 0.052 0.000 0.816 4 L CB 1.904 43.980 42.059 0.028 0.000 1.236 4 L HN 0.665 nan 8.230 nan 0.000 0.419 5 Q N 2.976 122.800 119.800 0.041 0.000 2.368 5 Q HA 0.626 4.973 4.340 0.011 0.000 0.263 5 Q C -0.871 175.169 176.000 0.068 0.000 1.009 5 Q CA -0.238 55.598 55.803 0.055 0.000 0.818 5 Q CB 1.789 30.557 28.738 0.050 0.000 1.239 5 Q HN 0.672 nan 8.270 nan 0.000 0.464 6 A N 2.943 125.823 122.820 0.100 0.000 2.325 6 A HA 0.903 5.230 4.320 0.011 0.000 0.333 6 A C -0.730 176.949 177.584 0.158 0.000 1.155 6 A CA -0.102 52.036 52.037 0.170 0.000 0.814 6 A CB 1.114 20.252 19.000 0.231 0.000 1.206 6 A HN 0.892 nan 8.150 nan 0.000 0.482 7 S N -0.001 115.806 115.700 0.178 0.000 2.638 7 S HA 0.941 5.418 4.470 0.011 0.000 0.274 7 S C 0.065 174.716 174.600 0.086 0.000 1.157 7 S CA 0.130 58.399 58.200 0.114 0.000 0.826 7 S CB 1.036 64.292 63.200 0.094 0.000 1.139 7 S HN 2.788 nan 8.310 nan 0.000 0.474 8 G N -0.253 108.568 108.800 0.035 0.000 2.428 8 G HA2 0.455 4.422 3.960 0.011 0.000 0.202 8 G HA3 0.455 4.422 3.960 0.011 0.000 0.202 8 G C 0.636 175.505 174.900 -0.051 0.000 1.247 8 G CA 0.274 45.363 45.100 -0.020 0.000 1.020 8 G HN 2.811 nan 8.290 nan 0.000 0.529 9 G N -1.887 106.842 108.800 -0.118 0.000 2.880 9 G HA2 0.494 4.461 3.960 0.011 0.000 0.617 9 G HA3 0.494 4.461 3.960 0.011 0.000 0.617 9 G C 1.245 176.097 174.900 -0.079 0.000 1.493 9 G CA 0.812 45.832 45.100 -0.133 0.000 0.916 9 G HN 3.143 nan 8.290 nan 0.000 0.553 10 G N -1.145 107.612 108.800 -0.073 0.000 2.470 10 G HA2 0.695 4.661 3.960 0.011 0.000 0.145 10 G HA3 0.695 4.661 3.960 0.011 0.000 0.145 10 G C -0.085 174.792 174.900 -0.040 0.000 1.223 10 G CA 0.746 45.821 45.100 -0.042 0.000 1.058 10 G HN 2.662 nan 8.290 nan 0.000 0.469 11 S N -1.182 114.499 115.700 -0.032 0.000 2.532 11 S HA 0.874 5.351 4.470 0.011 0.000 0.301 11 S C -0.744 173.837 174.600 -0.033 0.000 1.083 11 S CA -0.134 58.052 58.200 -0.024 0.000 1.025 11 S CB 1.954 65.147 63.200 -0.011 0.000 1.056 11 S HN 2.156 nan 8.310 nan 0.000 0.494 12 V N 1.245 121.142 119.914 -0.029 0.000 3.204 12 V HA 0.486 4.613 4.120 0.011 0.000 0.298 12 V C -1.495 174.587 176.094 -0.019 0.000 1.328 12 V CA -0.700 61.581 62.300 -0.032 0.000 1.035 12 V CB 2.166 33.958 31.823 -0.051 0.000 1.095 12 V HN 1.155 nan 8.190 nan 0.000 0.442 13 Q N 3.237 123.026 119.800 -0.017 0.000 2.293 13 Q HA 0.707 5.054 4.340 0.011 0.000 0.251 13 Q C 0.272 176.268 176.000 -0.007 0.000 0.930 13 Q CA 0.213 56.010 55.803 -0.009 0.000 0.893 13 Q CB 1.533 30.266 28.738 -0.009 0.000 1.215 13 Q HN 1.435 nan 8.270 nan 0.000 0.425 14 A N 2.702 125.523 122.820 0.002 0.000 2.603 14 A HA 0.294 4.621 4.320 0.011 0.000 0.235 14 A C 1.213 178.798 177.584 0.002 0.000 1.035 14 A CA 0.989 53.031 52.037 0.007 0.000 0.755 14 A CB -0.804 18.203 19.000 0.011 0.000 0.954 14 A HN 1.418 nan 8.150 nan 0.000 0.511 15 G N 1.299 110.102 108.800 0.005 0.000 2.268 15 G HA2 -0.016 3.951 3.960 0.011 0.000 0.240 15 G HA3 -0.016 3.951 3.960 0.011 0.000 0.240 15 G C 1.157 176.051 174.900 -0.011 0.000 1.010 15 G CA 0.666 45.766 45.100 -0.000 0.000 0.618 15 G HN 2.062 nan 8.290 nan 0.000 0.516 16 G N -0.288 108.501 108.800 -0.018 0.000 2.553 16 G HA2 0.579 4.546 3.960 0.011 0.000 0.278 16 G HA3 0.579 4.546 3.960 0.011 0.000 0.278 16 G C 0.017 174.888 174.900 -0.049 0.000 1.349 16 G CA 0.852 45.931 45.100 -0.034 0.000 1.037 16 G HN 1.077 nan 8.290 nan 0.000 0.508 17 S N -1.595 114.063 115.700 -0.071 0.000 2.599 17 S HA 0.719 5.196 4.470 0.011 0.000 0.287 17 S C -0.814 173.703 174.600 -0.138 0.000 1.105 17 S CA -0.431 57.705 58.200 -0.106 0.000 0.899 17 S CB 1.718 64.859 63.200 -0.097 0.000 1.100 17 S HN 0.463 nan 8.310 nan 0.000 0.482 18 L N 1.317 122.418 121.223 -0.203 0.000 2.415 18 L HA 0.662 5.009 4.340 0.011 0.000 0.256 18 L C -0.642 176.065 176.870 -0.270 0.000 1.010 18 L CA -0.740 53.965 54.840 -0.224 0.000 0.826 18 L CB 2.393 44.292 42.059 -0.267 0.000 1.405 18 L HN 0.525 nan 8.230 nan 0.000 0.410 19 R N 2.004 122.366 120.500 -0.230 0.000 2.483 19 R HA 0.635 4.981 4.340 0.011 0.000 0.303 19 R C -1.796 174.388 176.300 -0.195 0.000 0.987 19 R CA -0.513 55.456 56.100 -0.218 0.000 0.881 19 R CB 1.317 31.530 30.300 -0.146 0.000 1.177 19 R HN 0.557 nan 8.270 nan 0.000 0.451 20 L N 2.553 123.594 121.223 -0.305 0.000 2.375 20 L HA 0.584 4.931 4.340 0.011 0.000 0.268 20 L C 0.081 176.954 176.870 0.005 0.000 1.058 20 L CA -0.714 53.956 54.840 -0.283 0.000 0.803 20 L CB 1.903 43.483 42.059 -0.798 0.000 1.212 20 L HN 0.774 nan 8.230 nan 0.000 0.451 21 S N 0.155 115.991 115.700 0.228 0.000 2.588 21 S HA 0.657 5.134 4.470 0.011 0.000 0.275 21 S C -1.215 173.604 174.600 0.364 0.000 1.130 21 S CA -0.802 57.585 58.200 0.311 0.000 0.855 21 S CB 1.980 65.363 63.200 0.304 0.000 1.116 21 S HN 0.717 nan 8.310 nan 0.000 0.472 22 c N 1.815 120.516 118.600 0.168 0.000 2.608 22 c HA 0.860 5.437 4.570 0.011 0.000 0.325 22 c C -0.477 173.577 174.090 -0.060 0.000 1.147 22 c CA 0.178 56.532 56.329 0.042 0.000 1.359 22 c CB 0.348 42.752 42.510 -0.178 0.000 1.912 22 c HN 1.349 nan 8.230 nan 0.000 0.466 23 A N 4.366 127.171 122.820 -0.026 0.000 2.285 23 A HA 0.806 5.133 4.320 0.011 0.000 0.310 23 A C 0.038 177.625 177.584 0.005 0.000 1.266 23 A CA 0.040 52.063 52.037 -0.024 0.000 0.832 23 A CB 0.724 19.727 19.000 0.004 0.000 1.163 23 A HN 1.801 nan 8.150 nan 0.000 0.499 24 A N 2.399 125.222 122.820 0.006 0.000 2.366 24 A HA 0.669 4.995 4.320 0.011 0.000 0.272 24 A C 0.369 178.039 177.584 0.144 0.000 1.135 24 A CA -0.054 52.041 52.037 0.097 0.000 0.804 24 A CB 0.142 19.172 19.000 0.050 0.000 1.064 24 A HN 0.893 nan 8.150 nan 0.000 0.499 25 S N 0.183 115.981 115.700 0.163 0.000 2.536 25 S HA 0.712 5.188 4.470 0.011 0.000 0.287 25 S C 0.474 175.110 174.600 0.060 0.000 1.101 25 S CA 0.129 58.393 58.200 0.107 0.000 0.950 25 S CB 1.767 64.999 63.200 0.053 0.000 1.056 25 S HN 2.273 nan 8.310 nan 0.000 0.481 26 G N 1.104 109.926 108.800 0.038 0.000 2.204 26 G HA2 -0.220 3.747 3.960 0.011 0.000 0.244 26 G HA3 -0.220 3.747 3.960 0.011 0.000 0.244 26 G C -0.669 174.144 174.900 -0.145 0.000 1.062 26 G CA -0.214 44.851 45.100 -0.057 0.000 0.798 26 G HN 0.557 nan 8.290 nan 0.000 0.496 27 Y N -0.445 119.849 120.300 -0.009 0.000 2.409 27 Y HA 0.537 5.093 4.550 0.010 0.000 0.339 27 Y C 1.807 177.702 175.900 -0.008 0.000 1.033 27 Y CA 0.235 58.328 58.100 -0.011 0.000 1.094 27 Y CB 2.041 40.494 38.460 -0.012 0.000 1.210 27 Y HN 0.125 nan 8.280 nan 0.000 0.456 28 T N 1.961 116.611 114.554 0.159 0.000 2.904 28 T HA 0.260 4.617 4.350 0.011 0.000 0.243 28 T C 0.200 174.965 174.700 0.108 0.000 1.024 28 T CA 0.578 62.733 62.100 0.092 0.000 1.158 28 T CB 0.181 69.079 68.868 0.050 0.000 0.867 28 T HN 0.380 nan 8.240 nan 0.000 0.429 29 I N 0.466 121.119 120.570 0.140 0.000 2.545 29 I HA 0.671 4.848 4.170 0.011 0.000 0.292 29 I C 0.637 176.816 176.117 0.103 0.000 1.040 29 I CA -0.948 60.410 61.300 0.097 0.000 1.068 29 I CB 1.858 39.900 38.000 0.070 0.000 1.251 29 I HN 0.496 nan 8.210 nan 0.000 0.424 30 G N 5.288 114.081 108.800 -0.011 0.000 2.587 30 G HA2 -0.107 3.860 3.960 0.011 0.000 0.212 30 G HA3 -0.107 3.860 3.960 0.011 0.000 0.212 30 G C -3.030 171.569 174.900 -0.501 0.000 1.327 30 G CA -0.778 44.227 45.100 -0.159 0.000 0.898 30 G HN 0.570 nan 8.290 nan 0.000 0.551 31 P HA 0.181 nan 4.420 nan 0.000 0.273 31 P C 0.147 177.355 177.300 -0.153 0.000 1.250 31 P CA 0.113 62.904 63.100 -0.515 0.000 0.793 31 P CB 0.656 32.013 31.700 -0.572 0.000 1.011 32 Y N 0.241 120.457 120.300 -0.139 0.000 2.314 32 Y HA 0.068 4.625 4.550 0.011 0.000 0.294 32 Y C 0.660 176.553 175.900 -0.012 0.000 1.119 32 Y CA 1.128 59.217 58.100 -0.019 0.000 1.179 32 Y CB 0.307 38.828 38.460 0.102 0.000 1.025 32 Y HN 0.256 nan 8.280 nan 0.000 0.541 33 c N 1.199 119.869 118.600 0.118 0.000 2.712 33 c HA 0.692 5.269 4.570 0.011 0.000 0.308 33 c C -0.557 173.536 174.090 0.005 0.000 1.201 33 c CA -1.084 55.279 56.329 0.057 0.000 1.554 33 c CB 1.323 43.846 42.510 0.021 0.000 2.117 33 c HN 0.257 nan 8.230 nan 0.000 0.480 34 M N 1.745 121.384 119.600 0.064 0.000 2.378 34 M HA 0.652 5.139 4.480 0.011 0.000 0.289 34 M C -0.072 176.255 176.300 0.045 0.000 1.136 34 M CA 0.068 55.374 55.300 0.010 0.000 0.917 34 M CB 2.523 35.063 32.600 -0.099 0.000 1.669 34 M HN 0.997 nan 8.290 nan 0.000 0.461 35 G N 1.317 110.067 108.800 -0.082 0.000 2.663 35 G HA2 0.745 4.712 3.960 0.011 0.000 0.299 35 G HA3 0.745 4.712 3.960 0.011 0.000 0.299 35 G C -2.832 171.807 174.900 -0.435 0.000 1.372 35 G CA -0.550 44.450 45.100 -0.165 0.000 0.781 35 G HN 0.668 nan 8.290 nan 0.000 0.491 36 W N -0.757 120.429 121.300 -0.191 0.000 2.819 36 W HA 0.764 5.430 4.660 0.009 0.000 0.337 36 W C -1.187 175.164 176.519 -0.280 0.000 1.077 36 W CA -0.644 56.662 57.345 -0.064 0.000 1.226 36 W CB 2.083 31.611 29.460 0.114 0.000 1.419 36 W HN 0.332 nan 8.180 nan 0.000 0.502 37 F N 1.963 122.060 119.950 0.245 0.000 2.579 37 F HA 0.710 5.243 4.527 0.010 0.000 0.324 37 F C 0.246 176.198 175.800 0.253 0.000 1.058 37 F CA -1.368 56.759 58.000 0.210 0.000 0.944 37 F CB 1.987 41.126 39.000 0.231 0.000 1.245 37 F HN 0.234 nan 8.300 nan 0.000 0.477 38 R N 1.069 121.725 120.500 0.260 0.000 2.698 38 R HA 0.712 5.059 4.340 0.011 0.000 0.275 38 R C -1.861 174.508 176.300 0.115 0.000 1.001 38 R CA -1.104 54.972 56.100 -0.040 0.000 0.896 38 R CB 2.088 31.949 30.300 -0.732 0.000 1.218 38 R HN 0.544 nan 8.270 nan 0.000 0.462 39 Q N 2.337 122.226 119.800 0.149 0.000 2.320 39 Q HA 0.588 4.935 4.340 0.011 0.000 0.268 39 Q C -1.634 174.425 176.000 0.099 0.000 1.023 39 Q CA -0.276 55.630 55.803 0.172 0.000 0.744 39 Q CB 2.128 31.051 28.738 0.308 0.000 1.246 39 Q HN 0.840 nan 8.270 nan 0.000 0.462 40 A N 4.901 127.761 122.820 0.067 0.000 2.294 40 A HA 0.856 5.183 4.320 0.011 0.000 0.330 40 A C -2.375 175.246 177.584 0.062 0.000 1.133 40 A CA -1.666 50.408 52.037 0.062 0.000 0.836 40 A CB 0.348 19.380 19.000 0.054 0.000 1.190 40 A HN 0.742 nan 8.150 nan 0.000 0.492 41 P HA 0.228 nan 4.420 nan 0.000 0.271 41 P C 0.763 178.088 177.300 0.040 0.000 1.220 41 P CA 1.422 64.551 63.100 0.049 0.000 0.768 41 P CB 0.908 32.635 31.700 0.046 0.000 0.848 42 G N 2.455 111.276 108.800 0.035 0.000 2.184 42 G HA2 -0.229 3.738 3.960 0.011 0.000 0.264 42 G HA3 -0.229 3.738 3.960 0.011 0.000 0.264 42 G C 0.124 175.042 174.900 0.030 0.000 0.975 42 G CA 0.199 45.316 45.100 0.029 0.000 0.642 42 G HN 0.610 nan 8.290 nan 0.000 0.536 43 K N 0.017 120.439 120.400 0.036 0.000 2.313 43 K HA 0.553 4.879 4.320 0.011 0.000 0.235 43 K C -0.134 176.491 176.600 0.041 0.000 1.035 43 K CA -1.000 55.309 56.287 0.037 0.000 0.868 43 K CB 1.325 33.849 32.500 0.039 0.000 1.232 43 K HN 0.148 nan 8.250 nan 0.000 0.459 44 E N 1.618 121.844 120.200 0.042 0.000 2.349 44 E HA 0.084 4.441 4.350 0.011 0.000 0.265 44 E C -0.229 176.413 176.600 0.070 0.000 1.064 44 E CA -0.372 56.057 56.400 0.048 0.000 0.886 44 E CB 0.927 30.655 29.700 0.047 0.000 1.036 44 E HN 0.339 nan 8.360 nan 0.000 0.413 45 R N 1.766 122.314 120.500 0.080 0.000 2.421 45 R HA -0.021 4.326 4.340 0.011 0.000 0.305 45 R C -0.058 176.353 176.300 0.184 0.000 1.039 45 R CA 0.316 56.497 56.100 0.135 0.000 1.003 45 R CB 0.362 30.728 30.300 0.110 0.000 0.959 45 R HN 0.497 nan 8.270 nan 0.000 0.427 46 E N 2.818 123.130 120.200 0.187 0.000 2.166 46 E HA 0.295 4.652 4.350 0.011 0.000 0.275 46 E C -0.755 175.933 176.600 0.146 0.000 0.941 46 E CA -0.873 55.616 56.400 0.148 0.000 0.784 46 E CB 1.413 31.154 29.700 0.067 0.000 1.115 46 E HN 0.797 nan 8.360 nan 0.000 0.399 47 G N 2.454 111.277 108.800 0.039 0.000 2.349 47 G HA2 0.287 4.254 3.960 0.011 0.000 0.281 47 G HA3 0.287 4.254 3.960 0.011 0.000 0.281 47 G C 0.541 175.318 174.900 -0.206 0.000 1.182 47 G CA -0.453 44.425 45.100 -0.371 0.000 0.899 47 G HN 0.435 nan 8.290 nan 0.000 0.455 48 V N 2.167 121.981 119.914 -0.168 0.000 2.492 48 V HA 0.493 4.620 4.120 0.011 0.000 0.241 48 V C 1.373 177.528 176.094 0.102 0.000 1.041 48 V CA 1.624 63.954 62.300 0.051 0.000 1.057 48 V CB -0.486 31.497 31.823 0.267 0.000 0.711 48 V HN 1.000 nan 8.190 nan 0.000 0.468 49 A N -1.012 121.843 122.820 0.060 0.000 2.604 49 A HA 0.909 5.236 4.320 0.011 0.000 0.295 49 A C -1.018 176.554 177.584 -0.021 0.000 1.067 49 A CA 0.136 52.183 52.037 0.017 0.000 0.683 49 A CB 1.538 20.641 19.000 0.171 0.000 1.281 49 A HN 0.799 nan 8.150 nan 0.000 0.407 50 A N 0.455 123.243 122.820 -0.054 0.000 2.594 50 A HA 0.921 5.248 4.320 0.011 0.000 0.291 50 A C -1.291 176.354 177.584 0.102 0.000 1.105 50 A CA -0.288 51.786 52.037 0.062 0.000 0.694 50 A CB 1.167 20.232 19.000 0.109 0.000 1.291 50 A HN 2.013 nan 8.150 nan 0.000 0.410 51 I N 0.221 120.868 120.570 0.128 0.000 2.752 51 I HA 0.359 4.536 4.170 0.011 0.000 0.295 51 I C -1.530 174.637 176.117 0.085 0.000 1.219 51 I CA -0.758 60.591 61.300 0.082 0.000 1.030 51 I CB 2.177 40.190 38.000 0.021 0.000 1.259 51 I HN 0.713 nan 8.210 nan 0.000 0.423 52 N N 7.337 126.076 118.700 0.064 0.000 2.411 52 N HA 0.288 5.035 4.740 0.011 0.000 0.259 52 N C -0.330 175.116 175.510 -0.108 0.000 1.103 52 N CA -0.318 52.703 53.050 -0.048 0.000 0.954 52 N CB 0.525 38.979 38.487 -0.055 0.000 1.085 52 N HN 0.400 nan 8.380 nan 0.000 0.485 53 M N 1.609 121.116 119.600 -0.155 0.000 2.252 53 M HA 0.055 4.542 4.480 0.011 0.000 0.329 53 M C 1.733 177.950 176.300 -0.137 0.000 1.101 53 M CA 0.760 55.981 55.300 -0.133 0.000 1.117 53 M CB -0.595 31.918 32.600 -0.146 0.000 1.563 53 M HN 0.834 nan 8.290 nan 0.000 0.445 54 G N 2.651 111.403 108.800 -0.080 0.000 5.306 54 G HA2 -0.346 3.621 3.960 0.011 0.000 0.318 54 G HA3 -0.346 3.621 3.960 0.011 0.000 0.318 54 G C 1.049 175.927 174.900 -0.037 0.000 1.413 54 G CA 0.924 45.990 45.100 -0.056 0.000 0.981 54 G HN 1.058 nan 8.290 nan 0.000 0.788 55 G N 0.644 109.419 108.800 -0.042 0.000 2.562 55 G HA2 0.251 4.218 3.960 0.011 0.000 0.223 55 G HA3 0.251 4.218 3.960 0.011 0.000 0.223 55 G C 2.438 177.338 174.900 0.001 0.000 1.102 55 G CA 2.414 47.516 45.100 0.003 0.000 0.742 55 G HN 2.633 nan 8.290 nan 0.000 0.587 56 G N -0.768 108.022 108.800 -0.017 0.000 2.212 56 G HA2 -0.297 3.669 3.960 0.011 0.000 0.266 56 G HA3 -0.297 3.669 3.960 0.011 0.000 0.266 56 G C 0.484 175.362 174.900 -0.038 0.000 0.978 56 G CA 0.263 45.354 45.100 -0.016 0.000 0.632 56 G HN 0.420 nan 8.290 nan 0.000 0.537 57 I N 2.462 123.006 120.570 -0.044 0.000 2.710 57 I HA 0.304 4.481 4.170 0.011 0.000 0.286 57 I C 1.380 177.304 176.117 -0.322 0.000 1.181 57 I CA 0.953 62.166 61.300 -0.145 0.000 1.430 57 I CB 0.190 38.148 38.000 -0.069 0.000 1.367 57 I HN 0.448 nan 8.210 nan 0.000 0.577 58 T N 4.257 118.514 114.554 -0.495 0.000 2.942 58 T HA 0.743 5.100 4.350 0.011 0.000 0.289 58 T C -0.925 173.154 174.700 -1.035 0.000 1.044 58 T CA -0.657 61.082 62.100 -0.601 0.000 1.023 58 T CB 1.851 70.525 68.868 -0.323 0.000 1.123 58 T HN 0.296 nan 8.240 nan 0.000 0.512 59 Y N -0.667 119.381 120.300 -0.420 0.000 2.504 59 Y HA 0.650 5.206 4.550 0.011 0.000 0.344 59 Y C -1.206 174.363 175.900 -0.551 0.000 1.023 59 Y CA -1.253 56.662 58.100 -0.308 0.000 1.020 59 Y CB 1.966 40.328 38.460 -0.163 0.000 1.282 59 Y HN 0.727 nan 8.280 nan 0.000 0.454 60 Y N 0.269 120.648 120.300 0.132 0.000 2.524 60 Y HA 0.724 5.281 4.550 0.011 0.000 0.347 60 Y C 0.169 176.084 175.900 0.024 0.000 1.005 60 Y CA -1.586 56.554 58.100 0.067 0.000 1.025 60 Y CB 1.742 40.223 38.460 0.034 0.000 1.275 60 Y HN 0.786 nan 8.280 nan 0.000 0.460 61 A N 1.163 124.065 122.820 0.137 0.000 2.429 61 A HA 0.080 4.406 4.320 0.011 0.000 0.242 61 A C 0.925 178.529 177.584 0.034 0.000 1.088 61 A CA 0.074 52.140 52.037 0.049 0.000 0.784 61 A CB 0.133 19.133 19.000 -0.000 0.000 1.038 61 A HN 0.927 nan 8.150 nan 0.000 0.501 62 D N 0.399 120.805 120.400 0.010 0.000 2.178 62 D HA -0.127 4.520 4.640 0.011 0.000 0.202 62 D C 2.204 178.473 176.300 -0.050 0.000 0.974 62 D CA 1.814 55.809 54.000 -0.008 0.000 0.841 62 D CB -0.068 40.730 40.800 -0.004 0.000 0.953 62 D HN 0.683 nan 8.370 nan 0.000 0.478 63 S N 0.345 116.003 115.700 -0.069 0.000 2.474 63 S HA -0.091 4.386 4.470 0.011 0.000 0.235 63 S C 1.832 176.302 174.600 -0.216 0.000 0.997 63 S CA 0.907 59.041 58.200 -0.109 0.000 0.949 63 S CB -0.077 63.069 63.200 -0.089 0.000 0.766 63 S HN 0.197 nan 8.310 nan 0.000 0.517 64 V N -2.778 116.968 119.914 -0.281 0.000 3.346 64 V HA 0.460 4.587 4.120 0.011 0.000 0.309 64 V C 0.236 176.126 176.094 -0.340 0.000 1.457 64 V CA -0.711 61.263 62.300 -0.544 0.000 1.069 64 V CB -0.566 30.603 31.823 -1.090 0.000 0.944 64 V HN 0.269 nan 8.190 nan 0.000 0.449 65 K N 1.333 121.620 120.400 -0.187 0.000 2.416 65 K HA 0.436 4.763 4.320 0.011 0.000 0.283 65 K C 1.357 177.844 176.600 -0.188 0.000 1.037 65 K CA 1.248 57.426 56.287 -0.182 0.000 0.995 65 K CB 0.338 32.794 32.500 -0.074 0.000 0.938 65 K HN 0.771 nan 8.250 nan 0.000 0.475 66 G N 4.163 112.817 108.800 -0.244 0.000 2.284 66 G HA2 -0.294 3.673 3.960 0.011 0.000 0.230 66 G HA3 -0.294 3.673 3.960 0.011 0.000 0.230 66 G C 0.987 175.823 174.900 -0.106 0.000 1.021 66 G CA 0.278 45.284 45.100 -0.157 0.000 0.619 66 G HN 0.693 nan 8.290 nan 0.000 0.510 67 R N -0.931 119.522 120.500 -0.079 0.000 2.146 67 R HA 0.376 4.723 4.340 0.011 0.000 0.206 67 R C 0.527 177.005 176.300 0.297 0.000 1.049 67 R CA 0.459 56.604 56.100 0.076 0.000 1.029 67 R CB 0.132 30.483 30.300 0.084 0.000 0.949 67 R HN 0.282 nan 8.270 nan 0.000 0.471 68 F N 0.686 120.548 119.950 -0.147 0.000 2.403 68 F HA 0.419 4.954 4.527 0.013 0.000 0.326 68 F C 0.279 175.977 175.800 -0.170 0.000 1.081 68 F CA -1.009 56.934 58.000 -0.096 0.000 1.041 68 F CB 1.721 40.741 39.000 0.033 0.000 1.234 68 F HN -0.280 nan 8.300 nan 0.000 0.503 69 T N 3.052 117.720 114.554 0.191 0.000 3.172 69 T HA 0.458 4.815 4.350 0.011 0.000 0.320 69 T C -1.035 173.840 174.700 0.293 0.000 1.085 69 T CA -0.418 61.816 62.100 0.223 0.000 1.052 69 T CB 1.696 70.610 68.868 0.077 0.000 1.107 69 T HN 0.536 nan 8.240 nan 0.000 0.458 70 I N 3.012 123.832 120.570 0.417 0.000 2.562 70 I HA 0.819 4.996 4.170 0.011 0.000 0.301 70 I C -0.513 175.728 176.117 0.207 0.000 1.003 70 I CA -0.222 61.239 61.300 0.269 0.000 1.127 70 I CB 1.334 39.473 38.000 0.232 0.000 1.304 70 I HN 0.828 nan 8.210 nan 0.000 0.446 71 S N 5.222 121.042 115.700 0.201 0.000 2.596 71 S HA 0.421 4.898 4.470 0.011 0.000 0.270 71 S C -1.180 173.514 174.600 0.157 0.000 1.155 71 S CA -0.859 57.441 58.200 0.168 0.000 0.827 71 S CB 1.760 65.066 63.200 0.176 0.000 1.130 71 S HN 0.782 nan 8.310 nan 0.000 0.467 72 Q N 0.118 119.983 119.800 0.108 0.000 2.248 72 Q HA 0.379 4.726 4.340 0.011 0.000 0.263 72 Q C -1.568 174.498 176.000 0.109 0.000 1.007 72 Q CA -0.553 55.285 55.803 0.059 0.000 0.877 72 Q CB 1.421 30.171 28.738 0.021 0.000 1.315 72 Q HN 0.792 nan 8.270 nan 0.000 0.454 73 D N 2.698 123.144 120.400 0.077 0.000 2.472 73 D HA 0.083 4.730 4.640 0.011 0.000 0.234 73 D C -0.591 175.755 176.300 0.077 0.000 1.088 73 D CA -0.261 53.826 54.000 0.145 0.000 0.882 73 D CB 0.190 41.133 40.800 0.239 0.000 1.037 73 D HN 0.784 nan 8.370 nan 0.000 0.520 74 N N 3.489 122.227 118.700 0.064 0.000 2.716 74 N HA -0.314 4.433 4.740 0.011 0.000 0.250 74 N C 0.511 176.035 175.510 0.023 0.000 1.033 74 N CA 1.266 54.340 53.050 0.040 0.000 0.727 74 N CB -1.081 37.432 38.487 0.044 0.000 0.950 74 N HN 0.642 nan 8.380 nan 0.000 0.541 75 A N -0.801 122.027 122.820 0.012 0.000 2.767 75 A HA -0.334 3.993 4.320 0.011 0.000 0.282 75 A C 1.459 179.039 177.584 -0.007 0.000 1.416 75 A CA 1.922 53.956 52.037 -0.005 0.000 0.932 75 A CB -1.919 17.079 19.000 -0.004 0.000 0.979 75 A HN 0.738 nan 8.150 nan 0.000 0.616 76 K N -0.024 120.377 120.400 0.001 0.000 2.569 76 K HA 0.000 4.327 4.320 0.011 0.000 0.193 76 K C 0.668 177.257 176.600 -0.018 0.000 1.026 76 K CA 0.638 56.926 56.287 0.002 0.000 1.093 76 K CB -0.322 32.191 32.500 0.021 0.000 0.849 76 K HN 0.528 nan 8.250 nan 0.000 0.509 77 N N 0.538 119.213 118.700 -0.041 0.000 2.754 77 N HA -0.132 4.615 4.740 0.011 0.000 0.248 77 N C -1.611 173.848 175.510 -0.085 0.000 1.093 77 N CA 1.364 54.372 53.050 -0.070 0.000 0.699 77 N CB -1.207 37.249 38.487 -0.050 0.000 1.016 77 N HN 0.234 nan 8.380 nan 0.000 0.552 78 T N -0.839 113.648 114.554 -0.111 0.000 2.916 78 T HA 0.703 5.060 4.350 0.011 0.000 0.298 78 T C -0.333 174.189 174.700 -0.297 0.000 1.031 78 T CA -0.347 61.635 62.100 -0.196 0.000 0.993 78 T CB 2.226 70.973 68.868 -0.201 0.000 1.045 78 T HN 0.223 nan 8.240 nan 0.000 0.454 79 V N 0.917 120.633 119.914 -0.330 0.000 2.962 79 V HA 0.866 4.992 4.120 0.011 0.000 0.313 79 V C -1.978 173.944 176.094 -0.288 0.000 1.099 79 V CA -1.026 61.126 62.300 -0.246 0.000 0.971 79 V CB 1.621 33.438 31.823 -0.008 0.000 1.028 79 V HN 0.814 nan 8.190 nan 0.000 0.430 80 Y N 2.789 123.207 120.300 0.196 0.000 2.524 80 Y HA 0.832 5.388 4.550 0.010 0.000 0.344 80 Y C -0.457 175.495 175.900 0.087 0.000 1.012 80 Y CA -1.140 57.044 58.100 0.140 0.000 1.068 80 Y CB 2.155 40.644 38.460 0.048 0.000 1.249 80 Y HN 0.722 nan 8.280 nan 0.000 0.468 81 L N 3.893 125.137 121.223 0.033 0.000 2.377 81 L HA 0.519 4.866 4.340 0.011 0.000 0.270 81 L C -1.714 174.976 176.870 -0.299 0.000 0.991 81 L CA -0.760 53.937 54.840 -0.237 0.000 0.851 81 L CB 0.992 42.547 42.059 -0.838 0.000 1.218 81 L HN 0.598 nan 8.230 nan 0.000 0.420 82 L N 5.962 127.074 121.223 -0.184 0.000 2.278 82 L HA 0.554 4.900 4.340 0.011 0.000 0.287 82 L C -0.729 175.932 176.870 -0.348 0.000 1.072 82 L CA 0.292 55.003 54.840 -0.215 0.000 0.819 82 L CB 0.786 42.783 42.059 -0.103 0.000 1.176 82 L HN 0.661 nan 8.230 nan 0.000 0.435 83 M N 5.540 124.855 119.600 -0.475 0.000 2.072 83 M HA 0.440 4.927 4.480 0.011 0.000 0.331 83 M C -0.541 175.611 176.300 -0.247 0.000 1.004 83 M CA -0.264 54.654 55.300 -0.637 0.000 0.952 83 M CB 1.076 33.055 32.600 -1.034 0.000 1.511 83 M HN 0.502 nan 8.290 nan 0.000 0.422 84 N N 0.503 119.168 118.700 -0.058 0.000 2.459 84 N HA 0.425 5.172 4.740 0.011 0.000 0.288 84 N C -0.159 175.391 175.510 0.067 0.000 1.186 84 N CA -0.330 52.715 53.050 -0.007 0.000 0.917 84 N CB 1.796 40.279 38.487 -0.007 0.000 1.219 84 N HN 0.667 nan 8.380 nan 0.000 0.525 85 S N -0.337 115.383 115.700 0.032 0.000 3.614 85 S HA -0.180 4.297 4.470 0.011 0.000 0.360 85 S C 0.228 174.872 174.600 0.074 0.000 1.023 85 S CA 0.160 58.385 58.200 0.042 0.000 1.114 85 S CB -1.624 61.598 63.200 0.037 0.000 0.907 85 S HN 0.400 nan 8.310 nan 0.000 0.470 86 L N 1.246 122.508 121.223 0.066 0.000 2.490 86 L HA 0.120 4.467 4.340 0.011 0.000 0.274 86 L C 0.852 177.761 176.870 0.064 0.000 1.201 86 L CA 0.606 55.498 54.840 0.088 0.000 0.869 86 L CB 0.277 42.350 42.059 0.024 0.000 1.123 86 L HN 0.257 nan 8.230 nan 0.000 0.484 87 E N 4.657 124.905 120.200 0.081 0.000 2.299 87 E HA 0.297 4.654 4.350 0.011 0.000 0.265 87 E C -1.773 174.864 176.600 0.063 0.000 0.911 87 E CA -1.954 54.480 56.400 0.056 0.000 0.789 87 E CB 1.470 31.197 29.700 0.045 0.000 1.246 87 E HN 0.263 nan 8.360 nan 0.000 0.427 88 P HA -0.143 nan 4.420 nan 0.000 0.221 88 P C 0.379 177.718 177.300 0.064 0.000 1.145 88 P CA 1.184 64.315 63.100 0.051 0.000 0.795 88 P CB 0.515 32.237 31.700 0.036 0.000 0.775 89 E N 0.132 120.368 120.200 0.061 0.000 2.265 89 E HA -0.134 4.223 4.350 0.011 0.000 0.196 89 E C 1.546 178.204 176.600 0.096 0.000 0.996 89 E CA 0.884 57.321 56.400 0.062 0.000 0.832 89 E CB -0.852 28.874 29.700 0.043 0.000 0.756 89 E HN 0.298 nan 8.360 nan 0.000 0.491 90 D N 0.324 120.803 120.400 0.131 0.000 2.371 90 D HA -0.040 4.607 4.640 0.011 0.000 0.221 90 D C -0.060 176.400 176.300 0.266 0.000 0.986 90 D CA 0.574 54.712 54.000 0.230 0.000 0.899 90 D CB -0.175 40.789 40.800 0.273 0.000 0.902 90 D HN 0.063 nan 8.370 nan 0.000 0.530 91 T N 1.310 115.968 114.554 0.172 0.000 2.853 91 T HA 0.421 4.778 4.350 0.011 0.000 0.298 91 T C 0.265 175.075 174.700 0.183 0.000 0.978 91 T CA 0.081 62.279 62.100 0.164 0.000 1.152 91 T CB 0.885 69.812 68.868 0.100 0.000 0.914 91 T HN 0.171 nan 8.240 nan 0.000 0.539 92 A N 3.735 126.705 122.820 0.250 0.000 2.456 92 A HA 0.586 4.913 4.320 0.011 0.000 0.294 92 A C -1.552 176.154 177.584 0.204 0.000 1.057 92 A CA -0.903 51.233 52.037 0.164 0.000 0.623 92 A CB 0.615 19.628 19.000 0.022 0.000 1.338 92 A HN 0.691 nan 8.150 nan 0.000 0.464 93 I N 1.179 121.791 120.570 0.071 0.000 2.315 93 I HA 0.377 4.554 4.170 0.011 0.000 0.291 93 I C -1.216 174.832 176.117 -0.116 0.000 1.006 93 I CA -0.272 61.032 61.300 0.006 0.000 1.265 93 I CB 0.855 38.810 38.000 -0.074 0.000 1.387 93 I HN 0.539 nan 8.210 nan 0.000 0.475 94 Y N 6.075 126.304 120.300 -0.119 0.000 2.328 94 Y HA 0.413 4.969 4.550 0.011 0.000 0.337 94 Y C -0.573 175.358 175.900 0.052 0.000 1.008 94 Y CA -0.459 57.687 58.100 0.076 0.000 1.129 94 Y CB 0.834 39.369 38.460 0.125 0.000 1.185 94 Y HN 0.321 nan 8.280 nan 0.000 0.476 95 Y N 1.536 122.156 120.300 0.533 0.000 2.393 95 Y HA 0.448 5.004 4.550 0.010 0.000 0.341 95 Y C 0.014 176.034 175.900 0.199 0.000 0.988 95 Y CA -1.048 57.301 58.100 0.415 0.000 1.078 95 Y CB 1.461 40.216 38.460 0.492 0.000 1.203 95 Y HN 0.643 nan 8.280 nan 0.000 0.453 96 c N 3.250 121.848 118.600 -0.003 0.000 2.401 96 c HA 0.940 5.517 4.570 0.011 0.000 0.365 96 c C -0.093 173.729 174.090 -0.446 0.000 1.250 96 c CA -0.161 55.769 56.329 -0.665 0.000 2.131 96 c CB -1.086 40.930 42.510 -0.822 0.000 2.445 96 c HN 0.909 nan 8.230 nan 0.000 0.550 97 A N 3.898 126.407 122.820 -0.517 0.000 2.549 97 A HA 0.926 5.253 4.320 0.011 0.000 0.297 97 A C -0.869 176.645 177.584 -0.116 0.000 1.061 97 A CA 0.035 51.763 52.037 -0.516 0.000 0.690 97 A CB 1.280 19.648 19.000 -1.054 0.000 1.287 97 A HN 1.989 nan 8.150 nan 0.000 0.402 98 A N 0.667 123.455 122.820 -0.054 0.000 2.423 98 A HA 0.773 5.100 4.320 0.011 0.000 0.304 98 A C -1.481 176.045 177.584 -0.096 0.000 1.104 98 A CA -0.407 51.618 52.037 -0.019 0.000 0.757 98 A CB 1.482 20.450 19.000 -0.052 0.000 1.313 98 A HN 0.763 nan 8.150 nan 0.000 0.423 99 D N 0.950 121.204 120.400 -0.243 0.000 2.414 99 D HA 0.392 5.039 4.640 0.011 0.000 0.232 99 D C 0.413 176.652 176.300 -0.101 0.000 1.070 99 D CA -0.156 53.678 54.000 -0.276 0.000 0.839 99 D CB 1.360 41.897 40.800 -0.439 0.000 1.079 99 D HN 0.213 nan 8.370 nan 0.000 0.521 100 S N 1.659 117.332 115.700 -0.045 0.000 2.561 100 S HA 0.001 4.478 4.470 0.011 0.000 0.225 100 S C 0.819 175.372 174.600 -0.079 0.000 0.977 100 S CA 0.163 58.389 58.200 0.045 0.000 0.926 100 S CB 0.107 63.392 63.200 0.142 0.000 0.769 100 S HN 0.500 nan 8.310 nan 0.000 0.533 101 T N 3.765 118.159 114.554 -0.267 0.000 2.851 101 T HA 0.249 4.606 4.350 0.011 0.000 0.298 101 T C 0.008 174.342 174.700 -0.609 0.000 0.977 101 T CA -0.059 61.720 62.100 -0.535 0.000 1.126 101 T CB 0.415 68.701 68.868 -0.970 0.000 0.916 101 T HN 0.021 nan 8.240 nan 0.000 0.529 102 I N 4.560 124.872 120.570 -0.429 0.000 2.313 102 I HA 0.215 4.391 4.170 0.011 0.000 0.286 102 I C -0.025 175.869 176.117 -0.372 0.000 1.091 102 I CA -1.101 60.067 61.300 -0.220 0.000 1.216 102 I CB -0.963 37.027 38.000 -0.016 0.000 1.434 102 I HN 0.606 nan 8.210 nan 0.000 0.487 103 Y N 3.266 123.244 120.300 -0.537 0.000 2.578 103 Y HA 0.129 4.686 4.550 0.011 0.000 0.339 103 Y C 1.615 177.441 175.900 -0.123 0.000 1.231 103 Y CA 0.312 58.169 58.100 -0.405 0.000 1.461 103 Y CB 0.586 38.678 38.460 -0.613 0.000 1.323 103 Y HN 0.644 nan 8.280 nan 0.000 0.590 104 A N 1.768 124.630 122.820 0.070 0.000 1.855 104 A HA 0.003 4.330 4.320 0.011 0.000 0.213 104 A C 1.027 178.697 177.584 0.143 0.000 1.195 104 A CA 1.030 53.118 52.037 0.086 0.000 0.610 104 A CB -0.782 18.247 19.000 0.047 0.000 0.837 104 A HN 0.647 nan 8.150 nan 0.000 0.444 105 S N -1.963 113.830 115.700 0.155 0.000 2.654 105 S HA 0.506 4.983 4.470 0.011 0.000 0.283 105 S C -0.349 174.408 174.600 0.261 0.000 1.180 105 S CA -0.712 57.601 58.200 0.188 0.000 1.021 105 S CB 0.527 63.816 63.200 0.148 0.000 1.018 105 S HN 0.346 nan 8.310 nan 0.000 0.532 106 Y N 1.813 122.212 120.300 0.164 0.000 2.904 106 Y HA 0.175 4.732 4.550 0.012 0.000 0.336 106 Y C -0.513 175.513 175.900 0.210 0.000 1.263 106 Y CA 0.332 58.555 58.100 0.205 0.000 1.547 106 Y CB 0.004 38.547 38.460 0.138 0.000 1.272 106 Y HN 0.715 nan 8.280 nan 0.000 0.596 107 Y N 5.333 125.315 120.300 -0.529 0.000 2.406 107 Y HA 0.378 4.934 4.550 0.011 0.000 0.340 107 Y C -1.022 174.528 175.900 -0.583 0.000 0.975 107 Y CA -1.279 56.484 58.100 -0.562 0.000 1.056 107 Y CB 1.127 39.000 38.460 -0.979 0.000 1.210 107 Y HN 0.608 nan 8.280 nan 0.000 0.448 108 E N 5.137 124.705 120.200 -1.054 0.000 2.130 108 E HA 0.154 4.511 4.350 0.011 0.000 0.284 108 E C 0.168 175.989 176.600 -1.298 0.000 1.018 108 E CA -0.137 55.756 56.400 -0.845 0.000 0.817 108 E CB 1.115 30.541 29.700 -0.458 0.000 1.078 108 E HN 0.916 nan 8.360 nan 0.000 0.396 109 c N 2.491 120.592 118.600 -0.832 0.000 2.410 109 c HA -0.098 4.479 4.570 0.011 0.000 0.281 109 c C 2.328 176.132 174.090 -0.477 0.000 1.318 109 c CA 1.125 57.179 56.329 -0.458 0.000 1.776 109 c CB -0.942 41.581 42.510 0.023 0.000 1.942 109 c HN 0.930 nan 8.230 nan 0.000 0.508 110 G N -1.479 106.553 108.800 -1.280 0.000 2.509 110 G HA2 -0.192 3.775 3.960 0.011 0.000 0.218 110 G HA3 -0.192 3.775 3.960 0.011 0.000 0.218 110 G C 1.198 175.889 174.900 -0.347 0.000 1.124 110 G CA 0.833 45.444 45.100 -0.814 0.000 0.776 110 G HN 0.783 nan 8.290 nan 0.000 0.547 111 H N 0.203 118.973 119.070 -0.500 0.000 2.293 111 H HA -0.058 4.504 4.556 0.011 0.000 0.300 111 H C 2.792 178.128 175.328 0.013 0.000 1.082 111 H CA 1.060 56.972 56.048 -0.226 0.000 1.308 111 H CB -0.144 29.460 29.762 -0.264 0.000 1.375 111 H HN 0.289 nan 8.280 nan 0.000 0.495 112 G N 0.693 109.661 108.800 0.280 0.000 2.422 112 G HA2 -0.248 3.719 3.960 0.011 0.000 0.218 112 G HA3 -0.248 3.719 3.960 0.011 0.000 0.218 112 G C 1.712 176.867 174.900 0.425 0.000 1.140 112 G CA 0.705 46.065 45.100 0.433 0.000 0.775 112 G HN 0.414 nan 8.290 nan 0.000 0.545 113 L N 2.019 123.418 121.223 0.295 0.000 2.013 113 L HA -0.095 4.252 4.340 0.011 0.000 0.212 113 L C 2.519 179.449 176.870 0.100 0.000 1.073 113 L CA 2.626 57.487 54.840 0.035 0.000 0.753 113 L CB -0.388 41.575 42.059 -0.160 0.000 0.890 113 L HN 0.266 nan 8.230 nan 0.000 0.432 114 S N -2.377 113.381 115.700 0.098 0.000 2.685 114 S HA 0.160 4.637 4.470 0.011 0.000 0.240 114 S C 0.587 175.275 174.600 0.146 0.000 0.967 114 S CA 0.045 58.305 58.200 0.100 0.000 1.009 114 S CB -0.992 62.237 63.200 0.048 0.000 0.776 114 S HN 0.605 nan 8.310 nan 0.000 0.467 115 T N -3.663 111.014 114.554 0.204 0.000 4.003 115 T HA 0.599 4.956 4.350 0.011 0.000 0.239 115 T C 0.927 175.750 174.700 0.204 0.000 0.992 115 T CA -0.057 62.152 62.100 0.181 0.000 1.317 115 T CB -0.087 68.888 68.868 0.179 0.000 0.940 115 T HN 1.100 nan 8.240 nan 0.000 0.593 116 G N 0.435 109.364 108.800 0.215 0.000 2.159 116 G HA2 0.147 4.114 3.960 0.011 0.000 0.256 116 G HA3 0.147 4.114 3.960 0.011 0.000 0.256 116 G C 1.176 176.207 174.900 0.218 0.000 0.977 116 G CA 0.412 45.628 45.100 0.192 0.000 0.652 116 G HN 2.130 nan 8.290 nan 0.000 0.531 117 G N -1.443 107.562 108.800 0.342 0.000 2.160 117 G HA2 -0.180 3.787 3.960 0.011 0.000 0.251 117 G HA3 -0.180 3.787 3.960 0.011 0.000 0.251 117 G C 0.346 175.512 174.900 0.443 0.000 1.008 117 G CA 0.681 45.972 45.100 0.318 0.000 0.724 117 G HN 2.007 nan 8.290 nan 0.000 0.514 118 Y N 0.477 120.945 120.300 0.280 0.000 2.717 118 Y HA 0.308 4.866 4.550 0.013 0.000 0.330 118 Y C 1.684 177.736 175.900 0.254 0.000 1.217 118 Y CA 1.797 60.018 58.100 0.202 0.000 1.506 118 Y CB 0.502 39.027 38.460 0.108 0.000 1.268 118 Y HN 1.235 nan 8.280 nan 0.000 0.561 119 G N 3.610 112.258 108.800 -0.254 0.000 2.284 119 G HA2 -0.330 3.637 3.960 0.011 0.000 0.230 119 G HA3 -0.330 3.637 3.960 0.011 0.000 0.230 119 G C -0.302 174.525 174.900 -0.121 0.000 1.021 119 G CA 0.013 44.994 45.100 -0.199 0.000 0.619 119 G HN 0.616 nan 8.290 nan 0.000 0.510 120 Y N 3.283 123.616 120.300 0.055 0.000 2.624 120 Y HA 0.346 4.902 4.550 0.010 0.000 0.354 120 Y C 1.538 177.529 175.900 0.151 0.000 1.051 120 Y CA 0.023 58.157 58.100 0.057 0.000 1.377 120 Y CB 0.532 38.987 38.460 -0.009 0.000 1.168 120 Y HN 0.386 nan 8.280 nan 0.000 0.525 121 D N -0.862 119.625 120.400 0.144 0.000 2.367 121 D HA 0.026 4.673 4.640 0.011 0.000 0.207 121 D C -0.257 176.191 176.300 0.248 0.000 1.034 121 D CA 0.132 54.230 54.000 0.163 0.000 0.861 121 D CB 0.422 41.237 40.800 0.026 0.000 0.943 121 D HN 0.272 nan 8.370 nan 0.000 0.515 122 S N 0.492 116.324 115.700 0.220 0.000 2.596 122 S HA 0.400 4.877 4.470 0.011 0.000 0.318 122 S C -1.307 173.383 174.600 0.150 0.000 1.097 122 S CA -0.827 57.501 58.200 0.213 0.000 1.080 122 S CB 0.891 64.178 63.200 0.145 0.000 0.991 122 S HN 0.158 nan 8.310 nan 0.000 0.471 123 W N 1.340 122.652 121.300 0.020 0.000 2.706 123 W HA 0.732 5.398 4.660 0.010 0.000 0.346 123 W C 0.603 177.155 176.519 0.055 0.000 1.071 123 W CA -0.595 56.767 57.345 0.028 0.000 1.206 123 W CB 1.158 30.599 29.460 -0.031 0.000 1.413 123 W HN 0.778 nan 8.180 nan 0.000 0.542 124 G N 0.515 109.483 108.800 0.279 0.000 2.552 124 G HA2 0.456 4.423 3.960 0.011 0.000 0.318 124 G HA3 0.456 4.423 3.960 0.011 0.000 0.318 124 G C -0.835 174.249 174.900 0.306 0.000 1.240 124 G CA -0.724 44.506 45.100 0.217 0.000 1.002 124 G HN 0.226 nan 8.290 nan 0.000 0.493 125 Q N -0.056 119.876 119.800 0.221 0.000 2.313 125 Q HA 0.297 4.644 4.340 0.011 0.000 0.266 125 Q C 0.779 176.906 176.000 0.213 0.000 0.989 125 Q CA -0.154 55.779 55.803 0.217 0.000 0.890 125 Q CB 0.793 29.615 28.738 0.140 0.000 1.200 125 Q HN 0.611 nan 8.270 nan 0.000 0.396 126 G N 1.714 110.627 108.800 0.189 0.000 2.554 126 G HA2 0.307 4.274 3.960 0.011 0.000 0.238 126 G HA3 0.307 4.274 3.960 0.011 0.000 0.238 126 G C -0.343 174.523 174.900 -0.056 0.000 1.259 126 G CA -0.232 44.750 45.100 -0.196 0.000 0.843 126 G HN 0.604 nan 8.290 nan 0.000 0.582 127 T N -1.098 113.431 114.554 -0.042 0.000 2.840 127 T HA 0.486 4.843 4.350 0.011 0.000 0.287 127 T C -0.377 174.350 174.700 0.045 0.000 0.991 127 T CA -0.830 61.294 62.100 0.039 0.000 0.964 127 T CB 1.929 70.853 68.868 0.094 0.000 0.954 127 T HN 0.516 nan 8.240 nan 0.000 0.438 128 Q N 2.299 122.119 119.800 0.034 0.000 2.313 128 Q HA 0.492 4.839 4.340 0.011 0.000 0.266 128 Q C -1.143 174.881 176.000 0.039 0.000 0.989 128 Q CA -0.157 55.679 55.803 0.055 0.000 0.890 128 Q CB 0.597 29.359 28.738 0.040 0.000 1.200 128 Q HN 0.700 nan 8.270 nan 0.000 0.396 129 V N 4.347 124.307 119.914 0.078 0.000 2.487 129 V HA 0.538 4.665 4.120 0.011 0.000 0.298 129 V C -0.664 175.461 176.094 0.051 0.000 1.028 129 V CA -0.635 61.660 62.300 -0.009 0.000 0.860 129 V CB 2.267 33.981 31.823 -0.182 0.000 0.991 129 V HN 0.885 nan 8.190 nan 0.000 0.427 130 T N 4.184 118.747 114.554 0.014 0.000 2.890 130 T HA 0.467 4.824 4.350 0.011 0.000 0.295 130 T C -0.586 174.124 174.700 0.016 0.000 0.993 130 T CA -0.354 61.766 62.100 0.032 0.000 0.979 130 T CB 1.544 70.428 68.868 0.026 0.000 0.967 130 T HN 0.302 nan 8.240 nan 0.000 0.441 131 V N 4.401 124.335 119.914 0.032 0.000 2.328 131 V HA 0.449 4.576 4.120 0.011 0.000 0.278 131 V C 0.573 176.681 176.094 0.023 0.000 1.021 131 V CA -0.754 61.560 62.300 0.022 0.000 0.838 131 V CB 0.953 32.798 31.823 0.036 0.000 0.999 131 V HN 1.037 nan 8.190 nan 0.000 0.447 132 S N 3.461 119.169 115.700 0.013 0.000 2.646 132 S HA 0.600 5.077 4.470 0.011 0.000 0.276 132 S C 0.275 174.881 174.600 0.011 0.000 1.222 132 S CA -0.457 57.751 58.200 0.013 0.000 1.014 132 S CB 1.721 64.926 63.200 0.008 0.000 0.991 132 S HN 0.698 nan 8.310 nan 0.000 0.533 133 S N 0.000 115.707 115.700 0.011 0.000 2.498 133 S HA 0.000 4.477 4.470 0.011 0.000 0.327 133 S CA 0.000 58.206 58.200 0.010 0.000 1.107 133 S CB 0.000 63.206 63.200 0.010 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517