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 2ivb_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IAAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.798 125.372 120.570 0.007 0.000 2.815 2 I HA 0.149 4.321 4.170 0.004 0.000 0.291 2 I C -0.589 175.532 176.117 0.007 0.000 1.209 2 I CA 0.807 62.113 61.300 0.009 0.000 1.431 2 I CB 0.273 38.279 38.000 0.010 0.000 1.351 2 I HN 0.606 nan 8.210 nan 0.000 0.585 3 Q N 6.194 125.999 119.800 0.009 0.000 2.372 3 Q HA 0.492 4.834 4.340 0.004 0.000 0.273 3 Q C -1.167 174.836 176.000 0.006 0.000 1.078 3 Q CA -0.757 55.050 55.803 0.006 0.000 0.806 3 Q CB 2.108 30.850 28.738 0.006 0.000 1.332 3 Q HN 0.742 nan 8.270 nan 0.000 0.435 4 S N 1.091 116.793 115.700 0.003 0.000 2.549 4 S HA 0.609 5.082 4.470 0.004 0.000 0.280 4 S C -0.579 174.020 174.600 -0.001 0.000 1.109 4 S CA -0.868 57.333 58.200 0.001 0.000 0.905 4 S CB 2.398 65.599 63.200 0.002 0.000 1.081 4 S HN 0.359 nan 8.310 nan 0.000 0.477 5 Q N 1.103 120.901 119.800 -0.003 0.000 2.205 5 Q HA 0.512 4.854 4.340 0.004 0.000 0.249 5 Q C 0.674 176.671 176.000 -0.006 0.000 0.948 5 Q CA -0.525 55.275 55.803 -0.005 0.000 0.895 5 Q CB 1.710 30.444 28.738 -0.007 0.000 1.249 5 Q HN 0.943 nan 8.270 nan 0.000 0.458 6 I N -2.355 118.212 120.570 -0.006 0.000 4.439 6 I HA 0.355 4.528 4.170 0.004 0.000 0.331 6 I C 0.007 176.119 176.117 -0.007 0.000 1.345 6 I CA -0.265 61.032 61.300 -0.006 0.000 1.193 6 I CB 0.703 38.700 38.000 -0.005 0.000 1.221 6 I HN 0.263 nan 8.210 nan 0.000 0.429 7 N N 2.120 120.816 118.700 -0.007 0.000 2.448 7 N HA 0.282 5.024 4.740 0.004 0.000 0.279 7 N C 0.918 176.423 175.510 -0.009 0.000 1.025 7 N CA -0.828 52.218 53.050 -0.007 0.000 0.898 7 N CB 1.516 40.000 38.487 -0.006 0.000 1.303 7 N HN 0.266 nan 8.380 nan 0.000 0.495 8 R N 2.805 123.299 120.500 -0.011 0.000 2.159 8 R HA -0.067 4.275 4.340 0.004 0.000 0.237 8 R C 0.269 176.562 176.300 -0.011 0.000 1.131 8 R CA 1.031 57.123 56.100 -0.013 0.000 0.982 8 R CB -0.338 29.953 30.300 -0.015 0.000 0.868 8 R HN 0.381 nan 8.270 nan 0.000 0.453 9 N N 1.189 119.884 118.700 -0.009 0.000 2.289 9 N HA -0.085 4.657 4.740 0.004 0.000 0.184 9 N C 1.692 177.198 175.510 -0.006 0.000 1.016 9 N CA 1.008 54.054 53.050 -0.007 0.000 0.872 9 N CB -0.108 38.376 38.487 -0.005 0.000 0.973 9 N HN 0.226 nan 8.380 nan 0.000 0.433 10 I N 1.254 121.821 120.570 -0.006 0.000 2.099 10 I HA -0.221 3.952 4.170 0.004 0.000 0.239 10 I C 2.159 178.272 176.117 -0.006 0.000 1.066 10 I CA 1.259 62.556 61.300 -0.005 0.000 1.324 10 I CB -0.727 37.270 38.000 -0.005 0.000 1.037 10 I HN 0.126 nan 8.210 nan 0.000 0.401 11 R N 0.482 120.977 120.500 -0.009 0.000 2.115 11 R HA -0.006 4.337 4.340 0.004 0.000 0.226 11 R C 2.282 178.575 176.300 -0.011 0.000 1.100 11 R CA 0.746 56.840 56.100 -0.011 0.000 0.980 11 R CB -0.566 29.723 30.300 -0.018 0.000 0.875 11 R HN 0.418 nan 8.270 nan 0.000 0.445 12 L N 0.516 121.733 121.223 -0.011 0.000 2.093 12 L HA -0.156 4.187 4.340 0.004 0.000 0.208 12 L C 1.750 178.619 176.870 -0.002 0.000 1.085 12 L CA 1.094 55.929 54.840 -0.008 0.000 0.755 12 L CB -0.454 41.599 42.059 -0.009 0.000 0.904 12 L HN 0.021 nan 8.230 nan 0.000 0.435 13 D N 0.238 120.637 120.400 -0.001 0.000 2.117 13 D HA -0.177 4.466 4.640 0.004 0.000 0.197 13 D C 2.071 178.373 176.300 0.003 0.000 0.987 13 D CA 1.012 55.013 54.000 0.001 0.000 0.829 13 D CB -0.136 40.664 40.800 0.000 0.000 0.961 13 D HN 0.112 nan 8.370 nan 0.000 0.460 14 L N 0.980 122.204 121.223 0.002 0.000 2.042 14 L HA -0.114 4.229 4.340 0.004 0.000 0.210 14 L C 2.093 178.968 176.870 0.010 0.000 1.076 14 L CA 1.866 56.709 54.840 0.004 0.000 0.749 14 L CB -0.868 41.192 42.059 0.001 0.000 0.893 14 L HN -0.017 nan 8.230 nan 0.000 0.432 15 A N -0.700 122.125 122.820 0.009 0.000 1.908 15 A HA -0.239 4.084 4.320 0.004 0.000 0.218 15 A C 1.994 179.595 177.584 0.030 0.000 1.181 15 A CA 1.929 53.978 52.037 0.021 0.000 0.627 15 A CB -0.914 18.093 19.000 0.012 0.000 0.818 15 A HN 0.560 nan 8.150 nan 0.000 0.445 16 D N 0.194 120.606 120.400 0.021 0.000 2.123 16 D HA -0.109 4.534 4.640 0.004 0.000 0.196 16 D C 2.224 178.535 176.300 0.018 0.000 0.992 16 D CA 1.606 55.619 54.000 0.021 0.000 0.833 16 D CB -0.523 40.286 40.800 0.014 0.000 0.954 16 D HN 0.449 nan 8.370 nan 0.000 0.455 17 A N 0.853 123.681 122.820 0.013 0.000 1.877 17 A HA -0.148 4.175 4.320 0.004 0.000 0.216 17 A C 2.419 180.009 177.584 0.010 0.000 1.186 17 A CA 0.928 52.971 52.037 0.009 0.000 0.620 17 A CB -0.771 18.232 19.000 0.007 0.000 0.822 17 A HN 0.189 nan 8.150 nan 0.000 0.443 18 I N -0.219 120.362 120.570 0.017 0.000 2.208 18 I HA -0.281 3.892 4.170 0.004 0.000 0.245 18 I C 2.337 178.465 176.117 0.017 0.000 1.097 18 I CA 1.220 62.532 61.300 0.021 0.000 1.363 18 I CB -0.286 37.737 38.000 0.038 0.000 1.051 18 I HN 0.316 nan 8.210 nan 0.000 0.413 19 L N -0.358 120.884 121.223 0.032 0.000 2.093 19 L HA -0.213 4.130 4.340 0.004 0.000 0.208 19 L C 2.533 179.401 176.870 -0.002 0.000 1.085 19 L CA 0.811 55.667 54.840 0.027 0.000 0.755 19 L CB -0.503 41.593 42.059 0.062 0.000 0.904 19 L HN 0.292 nan 8.230 nan 0.000 0.435 20 L N -0.754 120.469 121.223 0.001 0.000 2.056 20 L HA -0.175 4.168 4.340 0.004 0.000 0.207 20 L C 2.729 179.589 176.870 -0.016 0.000 1.078 20 L CA 1.781 56.617 54.840 -0.006 0.000 0.749 20 L CB -0.510 41.548 42.059 -0.001 0.000 0.901 20 L HN 0.121 nan 8.230 nan 0.000 0.433 21 S N -0.623 115.068 115.700 -0.015 0.000 2.348 21 S HA -0.288 4.185 4.470 0.004 0.000 0.221 21 S C 2.205 176.781 174.600 -0.040 0.000 1.033 21 S CA 1.817 60.004 58.200 -0.022 0.000 1.010 21 S CB -0.365 62.826 63.200 -0.015 0.000 0.891 21 S HN 0.530 nan 8.310 nan 0.000 0.442 22 K N 0.568 120.934 120.400 -0.057 0.000 2.074 22 K HA -0.110 4.213 4.320 0.004 0.000 0.209 22 K C 2.126 178.665 176.600 -0.103 0.000 1.048 22 K CA 1.415 57.639 56.287 -0.106 0.000 0.926 22 K CB -0.552 31.843 32.500 -0.174 0.000 0.713 22 K HN 0.390 nan 8.250 nan 0.000 0.444 23 A N 1.276 124.050 122.820 -0.076 0.000 1.902 23 A HA -0.164 4.159 4.320 0.004 0.000 0.217 23 A C 1.937 179.495 177.584 -0.043 0.000 1.181 23 A CA 1.716 53.718 52.037 -0.058 0.000 0.623 23 A CB -0.374 18.605 19.000 -0.035 0.000 0.818 23 A HN 0.337 nan 8.150 nan 0.000 0.443 24 K N -0.224 120.155 120.400 -0.035 0.000 2.097 24 K HA -0.108 4.215 4.320 0.004 0.000 0.206 24 K C 1.528 178.110 176.600 -0.029 0.000 1.049 24 K CA 1.600 57.871 56.287 -0.026 0.000 0.933 24 K CB -0.114 32.374 32.500 -0.020 0.000 0.717 24 K HN 0.418 nan 8.250 nan 0.000 0.442 25 K N 0.551 120.929 120.400 -0.038 0.000 2.444 25 K HA -0.030 4.293 4.320 0.004 0.000 0.193 25 K C -0.237 176.335 176.600 -0.047 0.000 1.024 25 K CA 0.223 56.487 56.287 -0.039 0.000 1.077 25 K CB 0.267 32.744 32.500 -0.039 0.000 0.833 25 K HN 0.031 nan 8.250 nan 0.000 0.517 26 D N 1.004 121.371 120.400 -0.054 0.000 2.708 26 D HA -0.163 4.479 4.640 0.004 0.000 0.236 26 D C -1.082 175.174 176.300 -0.073 0.000 1.146 26 D CA 0.417 54.382 54.000 -0.058 0.000 0.662 26 D CB -0.585 40.192 40.800 -0.038 0.000 1.059 26 D HN -0.053 nan 8.370 nan 0.000 0.428 27 L N 0.344 121.505 121.223 -0.104 0.000 2.399 27 L HA 0.516 4.858 4.340 0.004 0.000 0.265 27 L C 1.181 177.933 176.870 -0.197 0.000 1.089 27 L CA -0.543 54.221 54.840 -0.126 0.000 0.802 27 L CB 1.261 43.243 42.059 -0.127 0.000 1.180 27 L HN 0.271 nan 8.230 nan 0.000 0.454 28 S N 0.278 115.879 115.700 -0.164 0.000 2.687 28 S HA 0.430 4.903 4.470 0.004 0.000 0.283 28 S C 1.069 175.534 174.600 -0.225 0.000 1.170 28 S CA -0.462 57.624 58.200 -0.189 0.000 1.008 28 S CB 0.503 63.672 63.200 -0.051 0.000 1.026 28 S HN 0.365 nan 8.310 nan 0.000 0.541 29 F N 0.756 120.710 119.950 0.006 0.000 2.171 29 F HA 0.020 4.550 4.527 0.005 0.000 0.300 29 F C 2.809 178.615 175.800 0.010 0.000 1.090 29 F CA 1.218 59.221 58.000 0.006 0.000 1.293 29 F CB -0.678 38.324 39.000 0.003 0.000 1.013 29 F HN 0.774 nan 8.300 nan 0.000 0.486 30 A N 0.170 123.088 122.820 0.163 0.000 1.902 30 A HA -0.215 4.108 4.320 0.004 0.000 0.217 30 A C 2.076 179.697 177.584 0.062 0.000 1.181 30 A CA 1.901 53.997 52.037 0.099 0.000 0.623 30 A CB -0.722 18.322 19.000 0.073 0.000 0.818 30 A HN 0.428 nan 8.150 nan 0.000 0.443 31 E N -0.387 119.832 120.200 0.032 0.000 2.072 31 E HA -0.125 4.227 4.350 0.004 0.000 0.191 31 E C 1.892 178.504 176.600 0.020 0.000 0.985 31 E CA 1.155 57.563 56.400 0.013 0.000 0.801 31 E CB -0.290 29.402 29.700 -0.013 0.000 0.750 31 E HN 0.697 nan 8.360 nan 0.000 0.452 32 I N 1.136 121.720 120.570 0.023 0.000 2.208 32 I HA -0.262 3.910 4.170 0.004 0.000 0.245 32 I C 2.406 178.561 176.117 0.064 0.000 1.097 32 I CA 1.073 62.396 61.300 0.038 0.000 1.363 32 I CB -0.214 37.813 38.000 0.044 0.000 1.051 32 I HN 0.077 nan 8.210 nan 0.000 0.413 33 A N -0.573 122.298 122.820 0.085 0.000 2.119 33 A HA -0.116 4.207 4.320 0.004 0.000 0.216 33 A C 0.859 178.479 177.584 0.060 0.000 1.152 33 A CA 0.315 52.403 52.037 0.084 0.000 0.708 33 A CB -0.536 18.523 19.000 0.100 0.000 0.805 33 A HN 0.350 nan 8.150 nan 0.000 0.460 34 D N -0.917 119.511 120.400 0.047 0.000 2.417 34 D HA 0.396 5.039 4.640 0.004 0.000 0.250 34 D C 1.160 177.477 176.300 0.028 0.000 1.166 34 D CA 1.580 55.600 54.000 0.033 0.000 0.881 34 D CB 0.243 41.059 40.800 0.026 0.000 1.164 34 D HN 0.453 nan 8.370 nan 0.000 0.467 35 G N 2.516 111.330 108.800 0.025 0.000 2.179 35 G HA2 -0.268 3.695 3.960 0.004 0.000 0.220 35 G HA3 -0.268 3.695 3.960 0.004 0.000 0.220 35 G C 1.162 176.076 174.900 0.023 0.000 0.990 35 G CA 0.375 45.487 45.100 0.020 0.000 0.646 35 G HN 0.570 nan 8.290 nan 0.000 0.517 36 T N -0.368 114.205 114.554 0.032 0.000 3.040 36 T HA 0.409 4.762 4.350 0.004 0.000 0.252 36 T C 2.157 176.874 174.700 0.029 0.000 1.064 36 T CA 2.233 64.357 62.100 0.040 0.000 1.110 36 T CB -0.347 68.558 68.868 0.062 0.000 0.921 36 T HN 2.004 nan 8.240 nan 0.000 0.480 37 G N 1.092 109.904 108.800 0.020 0.000 2.162 37 G HA2 -0.206 3.757 3.960 0.004 0.000 0.260 37 G HA3 -0.206 3.757 3.960 0.004 0.000 0.260 37 G C -0.013 174.882 174.900 -0.007 0.000 0.976 37 G CA 0.356 45.458 45.100 0.003 0.000 0.655 37 G HN 0.527 nan 8.290 nan 0.000 0.533 38 L N -0.078 121.156 121.223 0.018 0.000 2.341 38 L HA 0.821 5.164 4.340 0.004 0.000 0.267 38 L C 0.844 177.750 176.870 0.059 0.000 1.009 38 L CA -0.866 53.986 54.840 0.019 0.000 0.819 38 L CB 1.974 44.086 42.059 0.089 0.000 1.323 38 L HN 0.248 nan 8.230 nan 0.000 0.425 39 A N 0.761 123.615 122.820 0.056 0.000 2.445 39 A HA 0.146 4.469 4.320 0.004 0.000 0.242 39 A C 1.133 178.783 177.584 0.111 0.000 1.075 39 A CA -0.061 52.016 52.037 0.067 0.000 0.777 39 A CB 0.167 19.195 19.000 0.046 0.000 1.013 39 A HN 0.964 nan 8.150 nan 0.000 0.493 40 E N 2.150 122.395 120.200 0.074 0.000 2.153 40 E HA -0.146 4.206 4.350 0.004 0.000 0.194 40 E C 1.636 178.263 176.600 0.045 0.000 0.988 40 E CA 1.342 57.787 56.400 0.075 0.000 0.811 40 E CB -0.287 29.455 29.700 0.070 0.000 0.746 40 E HN 0.653 nan 8.360 nan 0.000 0.466 41 A N 0.816 123.658 122.820 0.036 0.000 1.929 41 A HA -0.064 4.259 4.320 0.004 0.000 0.216 41 A C 1.927 179.520 177.584 0.014 0.000 1.176 41 A CA 0.965 52.998 52.037 -0.007 0.000 0.628 41 A CB -0.710 18.288 19.000 -0.003 0.000 0.816 41 A HN 0.399 nan 8.150 nan 0.000 0.444 42 F N 0.582 120.511 119.950 -0.035 0.000 2.084 42 F HA -0.116 4.414 4.527 0.005 0.000 0.296 42 F C 2.260 178.051 175.800 -0.016 0.000 1.111 42 F CA 1.941 59.929 58.000 -0.021 0.000 1.224 42 F CB -0.228 38.764 39.000 -0.012 0.000 0.991 42 F HN 0.022 nan 8.300 nan 0.000 0.471 43 V N -0.209 119.771 119.914 0.110 0.000 2.343 43 V HA -0.318 3.805 4.120 0.004 0.000 0.247 43 V C 2.292 178.349 176.094 -0.062 0.000 1.051 43 V CA 2.376 64.696 62.300 0.034 0.000 1.036 43 V CB -1.231 30.664 31.823 0.120 0.000 0.654 43 V HN 0.425 nan 8.190 nan 0.000 0.451 44 T N 0.501 115.008 114.554 -0.079 0.000 2.674 44 T HA -0.165 4.188 4.350 0.004 0.000 0.265 44 T C 2.119 176.683 174.700 -0.228 0.000 1.039 44 T CA 1.681 63.667 62.100 -0.191 0.000 1.150 44 T CB -0.511 68.120 68.868 -0.395 0.000 0.864 44 T HN 0.573 nan 8.240 nan 0.000 0.427 45 A N 1.596 124.270 122.820 -0.244 0.000 1.917 45 A HA 0.012 4.335 4.320 0.004 0.000 0.219 45 A C 2.647 180.077 177.584 -0.257 0.000 1.182 45 A CA 2.108 53.997 52.037 -0.247 0.000 0.633 45 A CB -1.206 17.644 19.000 -0.250 0.000 0.819 45 A HN 0.528 nan 8.150 nan 0.000 0.448 46 A N -0.136 122.482 122.820 -0.336 0.000 1.883 46 A HA -0.099 4.223 4.320 0.004 0.000 0.217 46 A C 2.152 179.662 177.584 -0.124 0.000 1.186 46 A CA 1.616 53.497 52.037 -0.258 0.000 0.624 46 A CB -0.717 18.114 19.000 -0.282 0.000 0.822 46 A HN 0.509 nan 8.150 nan 0.000 0.444 47 L N -0.748 120.431 121.223 -0.074 0.000 2.131 47 L HA -0.128 4.215 4.340 0.004 0.000 0.210 47 L C 1.866 178.727 176.870 -0.015 0.000 1.092 47 L CA 0.793 55.630 54.840 -0.005 0.000 0.759 47 L CB -0.475 41.634 42.059 0.083 0.000 0.903 47 L HN 0.343 nan 8.230 nan 0.000 0.435 48 L N -0.328 120.860 121.223 -0.059 0.000 2.612 48 L HA 0.195 4.538 4.340 0.004 0.000 0.230 48 L C 1.298 178.130 176.870 -0.062 0.000 1.140 48 L CA 0.478 55.283 54.840 -0.058 0.000 0.896 48 L CB -0.300 41.699 42.059 -0.100 0.000 1.065 48 L HN 0.491 nan 8.230 nan 0.000 0.447 49 G N -0.157 108.601 108.800 -0.070 0.000 2.141 49 G HA2 -0.220 3.742 3.960 0.004 0.000 0.231 49 G HA3 -0.220 3.742 3.960 0.004 0.000 0.231 49 G C 0.678 175.533 174.900 -0.075 0.000 0.984 49 G CA -0.087 44.977 45.100 -0.061 0.000 0.660 49 G HN 0.345 nan 8.290 nan 0.000 0.525 50 Q N -0.726 119.009 119.800 -0.110 0.000 2.217 50 Q HA 0.278 4.621 4.340 0.004 0.000 0.217 50 Q C 0.751 176.667 176.000 -0.140 0.000 0.844 50 Q CA 0.660 56.397 55.803 -0.110 0.000 0.957 50 Q CB 0.903 29.575 28.738 -0.109 0.000 1.127 50 Q HN 0.662 nan 8.270 nan 0.000 0.503 51 Q N -0.613 119.068 119.800 -0.198 0.000 2.590 51 Q HA 0.711 5.054 4.340 0.004 0.000 0.295 51 Q C -1.394 174.500 176.000 -0.177 0.000 0.973 51 Q CA -0.622 55.032 55.803 -0.248 0.000 0.768 51 Q CB 1.948 30.270 28.738 -0.694 0.000 1.479 51 Q HN 0.049 nan 8.270 nan 0.000 0.419 52 A N 1.284 124.065 122.820 -0.065 0.000 2.317 52 A HA 0.745 5.068 4.320 0.004 0.000 0.327 52 A C -0.652 176.983 177.584 0.085 0.000 1.178 52 A CA -0.522 51.520 52.037 0.008 0.000 0.817 52 A CB 0.530 19.558 19.000 0.046 0.000 1.189 52 A HN 0.543 nan 8.150 nan 0.000 0.489 53 L N 3.099 124.362 121.223 0.067 0.000 2.312 53 L HA 0.351 4.693 4.340 0.004 0.000 0.281 53 L C -2.027 174.910 176.870 0.112 0.000 1.070 53 L CA -1.914 53.007 54.840 0.134 0.000 0.805 53 L CB 1.246 43.355 42.059 0.084 0.000 1.174 53 L HN 0.468 nan 8.230 nan 0.000 0.434 54 P HA -0.048 nan 4.420 nan 0.000 0.267 54 P C 0.175 177.507 177.300 0.053 0.000 1.201 54 P CA 0.029 63.172 63.100 0.071 0.000 0.775 54 P CB 0.699 32.434 31.700 0.057 0.000 0.854 55 A N 2.286 125.128 122.820 0.037 0.000 1.908 55 A HA -0.235 4.088 4.320 0.004 0.000 0.218 55 A C 1.762 179.362 177.584 0.028 0.000 1.181 55 A CA 2.023 54.077 52.037 0.029 0.000 0.627 55 A CB -1.178 17.834 19.000 0.021 0.000 0.818 55 A HN 0.501 nan 8.150 nan 0.000 0.445 56 D N -0.262 120.155 120.400 0.027 0.000 2.144 56 D HA 0.014 4.657 4.640 0.004 0.000 0.200 56 D C 2.231 178.549 176.300 0.031 0.000 0.978 56 D CA 1.401 55.415 54.000 0.024 0.000 0.833 56 D CB -0.363 40.448 40.800 0.019 0.000 0.961 56 D HN 0.429 nan 8.370 nan 0.000 0.470 57 A N 1.026 123.871 122.820 0.042 0.000 1.898 57 A HA 0.026 4.348 4.320 0.004 0.000 0.216 57 A C 2.306 179.919 177.584 0.049 0.000 1.181 57 A CA 1.880 53.949 52.037 0.053 0.000 0.620 57 A CB -0.608 18.441 19.000 0.082 0.000 0.819 57 A HN 0.213 nan 8.150 nan 0.000 0.442 58 A N -0.017 122.830 122.820 0.045 0.000 1.883 58 A HA -0.195 4.127 4.320 0.004 0.000 0.217 58 A C 2.251 179.851 177.584 0.027 0.000 1.186 58 A CA 1.640 53.698 52.037 0.035 0.000 0.624 58 A CB -0.503 18.515 19.000 0.030 0.000 0.822 58 A HN 0.542 nan 8.150 nan 0.000 0.444 59 R N -1.303 119.211 120.500 0.024 0.000 2.083 59 R HA -0.135 4.208 4.340 0.004 0.000 0.237 59 R C 2.171 178.482 176.300 0.018 0.000 1.137 59 R CA 1.535 57.647 56.100 0.019 0.000 0.951 59 R CB -0.601 29.709 30.300 0.016 0.000 0.851 59 R HN 0.498 nan 8.270 nan 0.000 0.434 60 L N 0.868 122.105 121.223 0.022 0.000 1.994 60 L HA -0.172 4.170 4.340 0.004 0.000 0.208 60 L C 2.374 179.257 176.870 0.022 0.000 1.071 60 L CA 1.674 56.527 54.840 0.021 0.000 0.745 60 L CB -0.466 41.609 42.059 0.026 0.000 0.892 60 L HN 0.117 nan 8.230 nan 0.000 0.431 61 V N -2.441 117.490 119.914 0.028 0.000 2.515 61 V HA -0.035 4.088 4.120 0.004 0.000 0.250 61 V C 2.337 178.443 176.094 0.019 0.000 1.058 61 V CA 1.608 63.925 62.300 0.028 0.000 1.064 61 V CB -1.975 29.872 31.823 0.040 0.000 0.675 61 V HN 0.444 nan 8.190 nan 0.000 0.461 62 G N 0.094 108.905 108.800 0.018 0.000 2.442 62 G HA2 -0.174 3.789 3.960 0.004 0.000 0.219 62 G HA3 -0.174 3.789 3.960 0.004 0.000 0.219 62 G C 1.721 176.626 174.900 0.008 0.000 1.141 62 G CA 1.363 46.470 45.100 0.013 0.000 0.763 62 G HN 0.915 nan 8.290 nan 0.000 0.554 63 A N 0.886 123.711 122.820 0.009 0.000 1.873 63 A HA 0.046 4.369 4.320 0.004 0.000 0.215 63 A C 2.306 179.891 177.584 0.002 0.000 1.186 63 A CA 1.885 53.925 52.037 0.005 0.000 0.616 63 A CB -0.351 18.653 19.000 0.006 0.000 0.823 63 A HN 0.367 nan 8.150 nan 0.000 0.442 64 K N -0.461 119.941 120.400 0.003 0.000 2.063 64 K HA -0.062 4.260 4.320 0.004 0.000 0.208 64 K C 1.450 178.045 176.600 -0.008 0.000 1.048 64 K CA 1.477 57.762 56.287 -0.003 0.000 0.928 64 K CB -0.329 32.170 32.500 -0.002 0.000 0.713 64 K HN 0.436 nan 8.250 nan 0.000 0.442 65 L N 0.612 121.832 121.223 -0.005 0.000 2.592 65 L HA 0.023 4.366 4.340 0.004 0.000 0.227 65 L C -0.557 176.309 176.870 -0.006 0.000 1.127 65 L CA -0.070 54.764 54.840 -0.009 0.000 0.884 65 L CB -0.014 42.043 42.059 -0.004 0.000 1.065 65 L HN 0.188 nan 8.230 nan 0.000 0.457 66 D N 0.927 121.325 120.400 -0.003 0.000 2.699 66 D HA -0.163 4.480 4.640 0.004 0.000 0.239 66 D C -0.277 176.023 176.300 -0.000 0.000 1.136 66 D CA 0.842 54.841 54.000 -0.002 0.000 0.668 66 D CB -1.245 39.552 40.800 -0.005 0.000 1.060 66 D HN 0.185 nan 8.370 nan 0.000 0.429 67 L N 0.537 121.761 121.223 0.002 0.000 2.375 67 L HA 0.317 4.659 4.340 0.004 0.000 0.271 67 L C 1.301 178.173 176.870 0.004 0.000 1.107 67 L CA -0.940 53.902 54.840 0.003 0.000 0.806 67 L CB 0.722 42.785 42.059 0.006 0.000 1.146 67 L HN 0.017 nan 8.230 nan 0.000 0.447 68 D N 0.464 120.866 120.400 0.003 0.000 2.414 68 D HA 0.004 4.646 4.640 0.004 0.000 0.251 68 D C 0.595 176.898 176.300 0.004 0.000 1.252 68 D CA -0.369 53.633 54.000 0.003 0.000 0.999 68 D CB 0.692 41.493 40.800 0.002 0.000 1.093 68 D HN 0.346 nan 8.370 nan 0.000 0.515 69 E N -0.460 119.743 120.200 0.004 0.000 2.107 69 E HA -0.107 4.246 4.350 0.004 0.000 0.191 69 E C 1.329 177.932 176.600 0.005 0.000 0.982 69 E CA 0.772 57.175 56.400 0.005 0.000 0.809 69 E CB -0.219 29.483 29.700 0.004 0.000 0.756 69 E HN 0.479 nan 8.360 nan 0.000 0.459 70 D N 0.455 120.857 120.400 0.004 0.000 2.123 70 D HA -0.086 4.556 4.640 0.004 0.000 0.196 70 D C 1.998 178.300 176.300 0.004 0.000 0.992 70 D CA 1.030 55.032 54.000 0.003 0.000 0.833 70 D CB -0.193 40.609 40.800 0.002 0.000 0.954 70 D HN -0.018 nan 8.370 nan 0.000 0.455 71 S N 0.015 115.718 115.700 0.004 0.000 2.368 71 S HA -0.064 4.408 4.470 0.004 0.000 0.224 71 S C 2.172 176.776 174.600 0.006 0.000 1.029 71 S CA 0.470 58.673 58.200 0.005 0.000 0.988 71 S CB -0.120 63.083 63.200 0.005 0.000 0.838 71 S HN 0.261 nan 8.310 nan 0.000 0.462 72 I N 1.024 121.599 120.570 0.007 0.000 2.286 72 I HA -0.158 4.015 4.170 0.004 0.000 0.248 72 I C 2.262 178.385 176.117 0.010 0.000 1.115 72 I CA 0.643 61.949 61.300 0.010 0.000 1.392 72 I CB -0.270 37.736 38.000 0.011 0.000 1.065 72 I HN 0.225 nan 8.210 nan 0.000 0.418 73 L N 0.775 122.003 121.223 0.008 0.000 2.017 73 L HA -0.187 4.156 4.340 0.004 0.000 0.208 73 L C 2.309 179.183 176.870 0.007 0.000 1.073 73 L CA 1.859 56.704 54.840 0.008 0.000 0.745 73 L CB -0.611 41.452 42.059 0.006 0.000 0.894 73 L HN 0.133 nan 8.230 nan 0.000 0.432 74 L N -1.192 120.034 121.223 0.005 0.000 2.079 74 L HA -0.274 4.069 4.340 0.004 0.000 0.210 74 L C 2.518 179.388 176.870 0.000 0.000 1.081 74 L CA 1.290 56.131 54.840 0.002 0.000 0.752 74 L CB -0.533 41.526 42.059 0.000 0.000 0.896 74 L HN 0.317 nan 8.230 nan 0.000 0.433 75 L N -0.863 120.362 121.223 0.002 0.000 2.265 75 L HA -0.228 4.115 4.340 0.004 0.000 0.215 75 L C 2.432 179.306 176.870 0.006 0.000 1.117 75 L CA 1.067 55.907 54.840 -0.000 0.000 0.782 75 L CB -0.292 41.771 42.059 0.006 0.000 0.914 75 L HN 0.373 nan 8.230 nan 0.000 0.441 76 Q N -0.946 118.862 119.800 0.013 0.000 2.389 76 Q HA 0.055 4.397 4.340 0.004 0.000 0.204 76 Q C 0.519 176.530 176.000 0.018 0.000 0.944 76 Q CA 0.203 56.019 55.803 0.022 0.000 0.908 76 Q CB 0.151 28.902 28.738 0.022 0.000 1.002 76 Q HN 0.468 nan 8.270 nan 0.000 0.493 77 M N 1.278 120.883 119.600 0.009 0.000 2.245 77 M HA 0.078 4.560 4.480 0.004 0.000 0.344 77 M C -0.066 176.238 176.300 0.005 0.000 1.170 77 M CA -0.147 55.157 55.300 0.007 0.000 1.135 77 M CB 0.631 33.232 32.600 0.002 0.000 1.574 77 M HN -0.003 nan 8.290 nan 0.000 0.452 78 I N 5.294 125.869 120.570 0.008 0.000 2.587 78 I HA 0.119 4.291 4.170 0.004 0.000 0.284 78 I C -1.792 174.323 176.117 -0.003 0.000 1.134 78 I CA -2.067 59.238 61.300 0.007 0.000 1.410 78 I CB -0.581 37.426 38.000 0.012 0.000 1.392 78 I HN 0.337 nan 8.210 nan 0.000 0.545 79 P HA 0.086 nan 4.420 nan 0.000 0.276 79 P C -0.403 176.887 177.300 -0.017 0.000 1.244 79 P CA -0.727 62.361 63.100 -0.019 0.000 0.801 79 P CB 1.455 33.135 31.700 -0.034 0.000 1.006 80 L N 3.554 124.767 121.223 -0.017 0.000 2.385 80 L HA 0.174 4.516 4.340 0.004 0.000 0.285 80 L C 0.594 177.451 176.870 -0.022 0.000 1.125 80 L CA -0.000 54.830 54.840 -0.016 0.000 0.890 80 L CB -1.053 40.998 42.059 -0.013 0.000 1.251 80 L HN 0.400 nan 8.230 nan 0.000 0.445 81 R N 3.211 123.696 120.500 -0.024 0.000 2.539 81 R HA 0.588 4.931 4.340 0.004 0.000 0.275 81 R C 0.137 176.419 176.300 -0.029 0.000 1.077 81 R CA 0.069 56.150 56.100 -0.032 0.000 1.097 81 R CB 0.913 31.192 30.300 -0.034 0.000 1.018 81 R HN 0.833 nan 8.270 nan 0.000 0.483 82 G N 0.625 109.405 108.800 -0.034 0.000 2.308 82 G HA2 -0.092 3.871 3.960 0.004 0.000 0.182 82 G HA3 -0.092 3.871 3.960 0.004 0.000 0.182 82 G C 0.164 175.046 174.900 -0.030 0.000 1.488 82 G CA -0.486 44.596 45.100 -0.030 0.000 1.144 82 G HN 0.843 nan 8.290 nan 0.000 0.608 83 C N 1.275 120.555 119.300 -0.034 0.000 2.594 83 C HA 0.549 5.012 4.460 0.004 0.000 0.265 83 C C 1.306 176.283 174.990 -0.023 0.000 1.351 83 C CA -0.396 58.602 59.018 -0.033 0.000 1.744 83 C CB -1.300 26.413 27.740 -0.045 0.000 1.890 83 C HN 0.579 nan 8.230 nan 0.000 0.551 84 I N 2.880 123.438 120.570 -0.020 0.000 2.416 84 I HA 0.166 4.338 4.170 0.004 0.000 0.288 84 I C 1.407 177.514 176.117 -0.016 0.000 1.051 84 I CA 0.295 61.585 61.300 -0.016 0.000 1.375 84 I CB 0.630 38.619 38.000 -0.018 0.000 1.407 84 I HN 0.177 nan 8.210 nan 0.000 0.516 85 D N 4.017 124.409 120.400 -0.014 0.000 2.106 85 D HA -0.251 4.392 4.640 0.004 0.000 0.191 85 D C 0.627 176.917 176.300 -0.016 0.000 0.997 85 D CA 1.728 55.721 54.000 -0.013 0.000 0.834 85 D CB 0.234 41.028 40.800 -0.010 0.000 0.956 85 D HN 0.595 nan 8.370 nan 0.000 0.448 86 D N -1.741 118.646 120.400 -0.022 0.000 2.621 86 D HA 0.258 4.901 4.640 0.004 0.000 0.274 86 D C 0.045 176.322 176.300 -0.039 0.000 1.215 86 D CA -0.315 53.670 54.000 -0.025 0.000 0.810 86 D CB -0.183 40.604 40.800 -0.022 0.000 1.248 86 D HN 0.196 nan 8.370 nan 0.000 0.517 87 R N 0.026 120.504 120.500 -0.038 0.000 3.154 87 R HA -0.230 4.113 4.340 0.004 0.000 0.235 87 R C 0.085 176.320 176.300 -0.108 0.000 0.808 87 R CA 1.806 57.879 56.100 -0.046 0.000 1.801 87 R CB -1.287 28.995 30.300 -0.029 0.000 1.411 87 R HN 0.393 nan 8.270 nan 0.000 0.589 88 I N 2.071 122.547 120.570 -0.156 0.000 2.418 88 I HA 0.327 4.500 4.170 0.004 0.000 0.287 88 I C -2.332 173.694 176.117 -0.152 0.000 1.008 88 I CA -2.407 58.703 61.300 -0.317 0.000 1.104 88 I CB 1.926 39.703 38.000 -0.372 0.000 1.264 88 I HN -0.159 nan 8.210 nan 0.000 0.438 89 P HA 0.087 nan 4.420 nan 0.000 0.268 89 P C 0.782 178.133 177.300 0.085 0.000 1.205 89 P CA -0.181 62.941 63.100 0.035 0.000 0.771 89 P CB 0.672 32.437 31.700 0.108 0.000 0.858 90 T N -1.885 112.692 114.554 0.039 0.000 3.035 90 T HA -0.004 4.349 4.350 0.004 0.000 0.259 90 T C 0.507 175.226 174.700 0.031 0.000 1.078 90 T CA 0.205 62.310 62.100 0.008 0.000 1.132 90 T CB -0.601 68.260 68.868 -0.011 0.000 0.900 90 T HN 0.327 nan 8.240 nan 0.000 0.480 91 D N 2.916 123.358 120.400 0.069 0.000 2.383 91 D HA 0.219 4.861 4.640 0.004 0.000 0.252 91 D C -1.547 174.834 176.300 0.134 0.000 1.166 91 D CA -2.010 52.038 54.000 0.079 0.000 0.879 91 D CB 1.396 42.243 40.800 0.078 0.000 1.164 91 D HN -0.029 nan 8.370 nan 0.000 0.462 92 P HA -0.170 nan 4.420 nan 0.000 0.216 92 P C 1.107 178.513 177.300 0.175 0.000 1.153 92 P CA 1.367 64.547 63.100 0.134 0.000 0.858 92 P CB 0.114 31.857 31.700 0.071 0.000 0.789 93 T N -1.042 113.602 114.554 0.149 0.000 2.708 93 T HA -0.135 4.218 4.350 0.004 0.000 0.266 93 T C 1.812 176.678 174.700 0.276 0.000 1.037 93 T CA 1.499 63.705 62.100 0.176 0.000 1.146 93 T CB -0.733 68.227 68.868 0.154 0.000 0.865 93 T HN 0.112 nan 8.240 nan 0.000 0.435 94 M N -0.458 119.292 119.600 0.250 0.000 2.200 94 M HA 0.021 4.503 4.480 0.004 0.000 0.265 94 M C 2.169 178.651 176.300 0.303 0.000 1.066 94 M CA 1.282 56.754 55.300 0.287 0.000 1.127 94 M CB -0.407 32.291 32.600 0.163 0.000 1.379 94 M HN 0.205 nan 8.290 nan 0.000 0.420 95 Y N 1.556 121.951 120.300 0.158 0.000 2.165 95 Y HA -0.264 4.285 4.550 -0.002 0.000 0.286 95 Y C 2.370 178.364 175.900 0.156 0.000 1.155 95 Y CA 1.697 59.887 58.100 0.150 0.000 1.164 95 Y CB -0.110 38.401 38.460 0.086 0.000 0.978 95 Y HN 0.059 nan 8.280 nan 0.000 0.513 96 R N -0.225 120.309 120.500 0.058 0.000 2.133 96 R HA -0.224 4.119 4.340 0.004 0.000 0.247 96 R C 2.077 178.179 176.300 -0.331 0.000 1.151 96 R CA 1.838 57.836 56.100 -0.171 0.000 0.971 96 R CB -1.681 28.458 30.300 -0.269 0.000 0.866 96 R HN 0.449 nan 8.270 nan 0.000 0.447 97 F N -0.886 119.044 119.950 -0.034 0.000 2.206 97 F HA -0.148 4.380 4.527 0.002 0.000 0.298 97 F C 2.375 178.125 175.800 -0.083 0.000 1.090 97 F CA 0.871 58.849 58.000 -0.035 0.000 1.323 97 F CB -0.830 38.170 39.000 -0.000 0.000 1.028 97 F HN -0.003 nan 8.300 nan 0.000 0.492 98 Y N 1.229 121.459 120.300 -0.116 0.000 2.165 98 Y HA -0.274 4.280 4.550 0.007 0.000 0.286 98 Y C 2.496 178.197 175.900 -0.332 0.000 1.155 98 Y CA 2.082 60.027 58.100 -0.260 0.000 1.164 98 Y CB -0.544 37.679 38.460 -0.395 0.000 0.978 98 Y HN 0.189 nan 8.280 nan 0.000 0.513 99 E N -0.274 119.634 120.200 -0.487 0.000 2.110 99 E HA -0.237 4.116 4.350 0.004 0.000 0.193 99 E C 2.122 178.597 176.600 -0.208 0.000 0.988 99 E CA 1.491 57.690 56.400 -0.336 0.000 0.804 99 E CB -0.217 29.386 29.700 -0.162 0.000 0.745 99 E HN 0.570 nan 8.360 nan 0.000 0.458 100 M N 0.138 119.651 119.600 -0.146 0.000 2.106 100 M HA -0.197 4.285 4.480 0.004 0.000 0.259 100 M C 2.384 178.670 176.300 -0.025 0.000 1.068 100 M CA 1.099 56.391 55.300 -0.013 0.000 1.100 100 M CB -0.269 32.331 32.600 -0.000 0.000 1.351 100 M HN 0.239 nan 8.290 nan 0.000 0.404 101 L N 0.327 121.457 121.223 -0.155 0.000 2.056 101 L HA -0.182 4.161 4.340 0.004 0.000 0.207 101 L C 2.498 179.229 176.870 -0.232 0.000 1.078 101 L CA 1.812 56.541 54.840 -0.185 0.000 0.749 101 L CB -0.617 41.287 42.059 -0.258 0.000 0.901 101 L HN 0.259 nan 8.230 nan 0.000 0.433 102 Q N -0.860 118.727 119.800 -0.354 0.000 2.167 102 Q HA -0.102 4.241 4.340 0.004 0.000 0.202 102 Q C 2.232 178.125 176.000 -0.178 0.000 0.970 102 Q CA 1.746 57.391 55.803 -0.262 0.000 0.855 102 Q CB -0.209 28.376 28.738 -0.255 0.000 0.911 102 Q HN 0.500 nan 8.270 nan 0.000 0.438 103 V N -1.203 118.600 119.914 -0.184 0.000 2.426 103 V HA -0.144 3.978 4.120 0.004 0.000 0.242 103 V C 1.222 177.085 176.094 -0.384 0.000 1.036 103 V CA 1.340 63.460 62.300 -0.300 0.000 1.044 103 V CB -0.353 31.247 31.823 -0.372 0.000 0.688 103 V HN 0.260 nan 8.190 nan 0.000 0.462 104 Y N 0.292 120.548 120.300 -0.074 0.000 2.481 104 Y HA 0.368 4.920 4.550 0.004 0.000 0.247 104 Y C 2.231 178.097 175.900 -0.058 0.000 1.151 104 Y CA 0.324 58.391 58.100 -0.055 0.000 1.238 104 Y CB 0.178 38.611 38.460 -0.045 0.000 1.179 104 Y HN 0.214 nan 8.280 nan 0.000 0.524 105 G N 0.378 109.194 108.800 0.026 0.000 2.446 105 G HA2 -0.324 3.639 3.960 0.004 0.000 0.217 105 G HA3 -0.324 3.639 3.960 0.004 0.000 0.217 105 G C 1.790 176.690 174.900 0.000 0.000 1.168 105 G CA 1.885 46.983 45.100 -0.004 0.000 0.771 105 G HN 0.418 nan 8.290 nan 0.000 0.551 106 T N -1.863 112.688 114.554 -0.005 0.000 2.915 106 T HA -0.060 4.293 4.350 0.004 0.000 0.269 106 T C 2.280 176.992 174.700 0.019 0.000 1.071 106 T CA 1.921 64.024 62.100 0.003 0.000 1.132 106 T CB -0.513 68.353 68.868 -0.002 0.000 0.878 106 T HN 0.164 nan 8.240 nan 0.000 0.479 107 T N 2.180 116.763 114.554 0.048 0.000 2.812 107 T HA 0.193 4.546 4.350 0.004 0.000 0.264 107 T C 1.882 176.613 174.700 0.051 0.000 1.042 107 T CA 0.819 62.965 62.100 0.077 0.000 1.140 107 T CB -0.444 68.530 68.868 0.177 0.000 0.870 107 T HN 0.270 nan 8.240 nan 0.000 0.445 108 L N 0.928 122.179 121.223 0.047 0.000 1.989 108 L HA -0.155 4.188 4.340 0.004 0.000 0.211 108 L C 2.713 179.546 176.870 -0.061 0.000 1.071 108 L CA 1.574 56.415 54.840 0.001 0.000 0.749 108 L CB -0.500 41.560 42.059 0.002 0.000 0.890 108 L HN 0.200 nan 8.230 nan 0.000 0.431 109 K N 0.180 120.529 120.400 -0.084 0.000 2.020 109 K HA -0.271 4.052 4.320 0.004 0.000 0.212 109 K C 2.120 178.581 176.600 -0.232 0.000 1.050 109 K CA 1.778 57.943 56.287 -0.202 0.000 0.929 109 K CB -0.217 32.233 32.500 -0.083 0.000 0.714 109 K HN 0.293 nan 8.250 nan 0.000 0.443 110 A N 1.294 124.085 122.820 -0.048 0.000 1.883 110 A HA -0.161 4.161 4.320 0.004 0.000 0.217 110 A C 2.190 179.787 177.584 0.021 0.000 1.186 110 A CA 1.656 53.710 52.037 0.027 0.000 0.624 110 A CB -0.651 18.375 19.000 0.042 0.000 0.822 110 A HN 0.367 nan 8.150 nan 0.000 0.444 111 L N -0.808 120.418 121.223 0.006 0.000 2.109 111 L HA -0.095 4.247 4.340 0.004 0.000 0.207 111 L C 2.493 179.394 176.870 0.053 0.000 1.086 111 L CA 0.652 55.507 54.840 0.026 0.000 0.760 111 L CB -0.546 41.530 42.059 0.028 0.000 0.910 111 L HN 0.230 nan 8.230 nan 0.000 0.437 112 V N -0.463 119.457 119.914 0.010 0.000 2.332 112 V HA -0.306 3.816 4.120 0.004 0.000 0.248 112 V C 2.570 178.727 176.094 0.104 0.000 1.055 112 V CA 1.727 64.066 62.300 0.066 0.000 1.038 112 V CB -0.734 31.016 31.823 -0.123 0.000 0.651 112 V HN 0.450 nan 8.190 nan 0.000 0.450 113 H N -0.289 118.837 119.070 0.093 0.000 2.389 113 H HA -0.114 4.444 4.556 0.004 0.000 0.299 113 H C 2.312 177.662 175.328 0.036 0.000 1.081 113 H CA 1.761 57.852 56.048 0.071 0.000 1.345 113 H CB -0.159 29.640 29.762 0.061 0.000 1.393 113 H HN 0.589 nan 8.280 nan 0.000 0.520 114 E N 1.192 121.470 120.200 0.129 0.000 2.047 114 E HA -0.137 4.215 4.350 0.004 0.000 0.191 114 E C 1.795 178.375 176.600 -0.034 0.000 0.987 114 E CA 1.072 57.498 56.400 0.044 0.000 0.799 114 E CB 0.206 29.921 29.700 0.026 0.000 0.752 114 E HN 0.335 nan 8.360 nan 0.000 0.449 115 K N -1.161 119.196 120.400 -0.071 0.000 2.167 115 K HA -0.028 4.294 4.320 0.004 0.000 0.203 115 K C 1.494 177.759 176.600 -0.560 0.000 1.052 115 K CA 1.069 57.167 56.287 -0.315 0.000 0.956 115 K CB 0.136 32.401 32.500 -0.393 0.000 0.735 115 K HN 0.155 nan 8.250 nan 0.000 0.451 116 F N -0.910 118.878 119.950 -0.270 0.000 2.537 116 F HA 0.281 4.811 4.527 0.005 0.000 0.275 116 F C 1.115 176.621 175.800 -0.489 0.000 0.947 116 F CA 0.332 57.978 58.000 -0.590 0.000 1.238 116 F CB 0.942 39.242 39.000 -1.166 0.000 1.071 116 F HN 0.092 nan 8.300 nan 0.000 0.749 117 G N -0.221 108.578 108.800 -0.002 0.000 2.325 117 G HA2 0.018 3.980 3.960 0.004 0.000 0.285 117 G HA3 0.018 3.980 3.960 0.004 0.000 0.285 117 G C -1.962 173.147 174.900 0.348 0.000 1.303 117 G CA -0.987 44.218 45.100 0.174 0.000 0.970 117 G HN -0.063 nan 8.290 nan 0.000 0.490 118 D N 0.720 121.262 120.400 0.237 0.000 2.383 118 D HA 0.571 5.213 4.640 0.004 0.000 0.252 118 D C 0.836 177.326 176.300 0.317 0.000 1.166 118 D CA 2.192 56.271 54.000 0.132 0.000 0.879 118 D CB 0.682 41.476 40.800 -0.009 0.000 1.164 118 D HN 1.650 nan 8.370 nan 0.000 0.462 119 G N 2.013 111.030 108.800 0.363 0.000 2.373 119 G HA2 0.247 4.210 3.960 0.004 0.000 0.250 119 G HA3 0.247 4.210 3.960 0.004 0.000 0.250 119 G C -1.102 173.965 174.900 0.278 0.000 1.304 119 G CA -0.170 45.080 45.100 0.250 0.000 0.948 119 G HN 0.742 nan 8.290 nan 0.000 0.474 120 I N -2.174 118.481 120.570 0.143 0.000 2.934 120 I HA 0.801 4.974 4.170 0.004 0.000 0.306 120 I C -0.737 175.410 176.117 0.051 0.000 1.110 120 I CA -1.542 59.804 61.300 0.077 0.000 1.019 120 I CB 2.146 40.154 38.000 0.014 0.000 1.227 120 I HN 0.398 nan 8.210 nan 0.000 0.434 121 I N 3.425 123.984 120.570 -0.019 0.000 2.325 121 I HA 0.422 4.595 4.170 0.004 0.000 0.291 121 I C 0.927 177.019 176.117 -0.041 0.000 1.019 121 I CA -0.337 60.928 61.300 -0.058 0.000 1.302 121 I CB 0.997 38.934 38.000 -0.105 0.000 1.401 121 I HN 0.846 nan 8.210 nan 0.000 0.485 122 A N 5.142 127.951 122.820 -0.020 0.000 2.498 122 A HA 0.452 4.775 4.320 0.004 0.000 0.239 122 A C 0.932 178.484 177.584 -0.053 0.000 1.068 122 A CA 0.249 52.272 52.037 -0.023 0.000 0.766 122 A CB 0.315 19.319 19.000 0.007 0.000 1.003 122 A HN 0.913 nan 8.150 nan 0.000 0.497 123 A N 2.206 124.923 122.820 -0.172 0.000 2.387 123 A HA 0.367 4.689 4.320 0.004 0.000 0.234 123 A C 1.164 178.644 177.584 -0.173 0.000 1.253 123 A CA 0.148 51.931 52.037 -0.423 0.000 0.894 123 A CB -0.168 18.564 19.000 -0.446 0.000 0.963 123 A HN 0.670 nan 8.150 nan 0.000 0.508 124 I N -0.543 120.018 120.570 -0.016 0.000 2.726 124 I HA 0.046 4.219 4.170 0.004 0.000 0.243 124 I C 0.709 176.899 176.117 0.120 0.000 1.082 124 I CA 0.540 61.869 61.300 0.049 0.000 1.447 124 I CB -1.215 36.794 38.000 0.016 0.000 1.250 124 I HN 0.271 nan 8.210 nan 0.000 0.453 125 N N 2.046 120.805 118.700 0.100 0.000 2.744 125 N HA -0.026 4.716 4.740 0.004 0.000 0.290 125 N C -1.477 174.146 175.510 0.188 0.000 1.206 125 N CA 0.222 53.333 53.050 0.102 0.000 1.119 125 N CB -0.753 37.766 38.487 0.054 0.000 1.449 125 N HN 0.023 nan 8.380 nan 0.000 0.514 126 F N 2.107 122.056 119.950 -0.002 0.000 2.588 126 F HA 0.430 4.961 4.527 0.007 0.000 0.314 126 F C -1.196 174.609 175.800 0.010 0.000 1.134 126 F CA -0.818 57.181 58.000 -0.000 0.000 0.961 126 F CB 1.249 40.249 39.000 -0.001 0.000 1.239 126 F HN -0.031 nan 8.300 nan 0.000 0.448 127 K N 7.710 127.754 120.400 -0.593 0.000 2.397 127 K HA 0.738 5.061 4.320 0.004 0.000 0.253 127 K C -1.520 174.671 176.600 -0.682 0.000 0.932 127 K CA -0.907 55.121 56.287 -0.431 0.000 0.795 127 K CB 2.965 35.327 32.500 -0.230 0.000 1.159 127 K HN 0.771 nan 8.250 nan 0.000 0.424 128 L N -0.146 120.827 121.223 -0.417 0.000 2.393 128 L HA 0.689 5.031 4.340 0.004 0.000 0.260 128 L C -1.638 175.151 176.870 -0.135 0.000 1.002 128 L CA -0.716 53.935 54.840 -0.316 0.000 0.818 128 L CB 2.636 44.546 42.059 -0.249 0.000 1.369 128 L HN 0.729 nan 8.230 nan 0.000 0.412 129 D N 1.275 121.617 120.400 -0.096 0.000 2.736 129 D HA 0.459 5.102 4.640 0.004 0.000 0.223 129 D C -1.517 174.767 176.300 -0.026 0.000 1.231 129 D CA -0.396 53.574 54.000 -0.051 0.000 0.818 129 D CB 2.650 43.422 40.800 -0.046 0.000 1.587 129 D HN 0.464 nan 8.370 nan 0.000 0.463 130 V N 1.043 120.952 119.914 -0.009 0.000 2.409 130 V HA 0.441 4.564 4.120 0.004 0.000 0.291 130 V C -0.025 176.079 176.094 0.018 0.000 1.020 130 V CA -0.629 61.679 62.300 0.013 0.000 0.848 130 V CB 1.472 33.305 31.823 0.017 0.000 0.990 130 V HN 0.418 nan 8.190 nan 0.000 0.430 131 K N 3.252 123.665 120.400 0.023 0.000 2.345 131 K HA 0.518 4.841 4.320 0.004 0.000 0.255 131 K C -0.668 175.949 176.600 0.027 0.000 0.934 131 K CA -0.898 55.402 56.287 0.021 0.000 0.801 131 K CB 2.650 35.157 32.500 0.012 0.000 1.137 131 K HN 0.603 nan 8.250 nan 0.000 0.424 132 K N 2.360 122.776 120.400 0.026 0.000 2.201 132 K HA 0.352 4.675 4.320 0.004 0.000 0.278 132 K C -1.162 175.450 176.600 0.020 0.000 1.027 132 K CA -0.440 55.863 56.287 0.027 0.000 0.909 132 K CB 0.938 33.455 32.500 0.029 0.000 1.062 132 K HN 0.253 nan 8.250 nan 0.000 0.465 133 V N 3.284 123.210 119.914 0.019 0.000 2.808 133 V HA 0.481 4.604 4.120 0.004 0.000 0.308 133 V C -0.504 175.599 176.094 0.014 0.000 1.099 133 V CA -1.095 61.214 62.300 0.014 0.000 0.920 133 V CB 1.688 33.519 31.823 0.012 0.000 1.014 133 V HN 1.035 nan 8.190 nan 0.000 0.425 134 A N 2.652 125.479 122.820 0.012 0.000 2.445 134 A HA 0.393 4.716 4.320 0.004 0.000 0.242 134 A C -0.024 177.566 177.584 0.009 0.000 1.075 134 A CA 0.067 52.111 52.037 0.011 0.000 0.777 134 A CB 0.165 19.171 19.000 0.010 0.000 1.013 134 A HN 0.823 nan 8.150 nan 0.000 0.493 135 D N 2.095 122.501 120.400 0.009 0.000 2.249 135 D HA 0.311 4.953 4.640 0.004 0.000 0.246 135 D C -1.512 174.792 176.300 0.006 0.000 1.114 135 D CA -1.717 52.288 54.000 0.007 0.000 0.854 135 D CB 1.434 42.238 40.800 0.008 0.000 1.132 135 D HN 0.217 nan 8.370 nan 0.000 0.461 136 P HA -0.063 nan 4.420 nan 0.000 0.226 136 P C 0.300 177.602 177.300 0.005 0.000 1.153 136 P CA 0.782 63.885 63.100 0.005 0.000 0.777 136 P CB 0.317 32.019 31.700 0.004 0.000 0.794 137 E N -0.026 120.177 120.200 0.005 0.000 2.494 137 E HA 0.318 4.671 4.350 0.004 0.000 0.193 137 E C 0.737 177.340 176.600 0.006 0.000 1.074 137 E CA 0.065 56.468 56.400 0.005 0.000 0.867 137 E CB -0.268 29.435 29.700 0.005 0.000 0.924 137 E HN 0.202 nan 8.360 nan 0.000 0.502 138 G N 0.142 108.946 108.800 0.006 0.000 2.675 138 G HA2 0.194 4.156 3.960 0.004 0.000 0.686 138 G HA3 0.194 4.156 3.960 0.004 0.000 0.686 138 G C 0.213 175.118 174.900 0.008 0.000 1.215 138 G CA -0.585 44.520 45.100 0.007 0.000 0.777 138 G HN 0.625 nan 8.290 nan 0.000 0.638 139 G N 0.238 109.043 108.800 0.010 0.000 2.681 139 G HA2 0.281 4.243 3.960 0.004 0.000 0.220 139 G HA3 0.281 4.243 3.960 0.004 0.000 0.220 139 G C -0.305 174.602 174.900 0.013 0.000 1.353 139 G CA 0.599 45.706 45.100 0.011 0.000 0.872 139 G HN 1.487 nan 8.290 nan 0.000 0.557 140 E N -0.115 120.094 120.200 0.015 0.000 2.227 140 E HA 0.630 4.982 4.350 0.004 0.000 0.268 140 E C 0.125 176.736 176.600 0.018 0.000 0.907 140 E CA -0.768 55.642 56.400 0.017 0.000 0.786 140 E CB 1.602 31.314 29.700 0.021 0.000 1.191 140 E HN 0.532 nan 8.360 nan 0.000 0.411 141 R N 0.958 121.469 120.500 0.018 0.000 2.562 141 R HA 0.644 4.987 4.340 0.004 0.000 0.298 141 R C -0.982 175.333 176.300 0.026 0.000 0.961 141 R CA -0.886 55.225 56.100 0.018 0.000 0.881 141 R CB 1.885 32.193 30.300 0.013 0.000 1.159 141 R HN 0.464 nan 8.270 nan 0.000 0.450 142 A N 2.504 125.344 122.820 0.033 0.000 2.290 142 A HA 0.490 4.813 4.320 0.004 0.000 0.310 142 A C -0.382 177.228 177.584 0.045 0.000 1.202 142 A CA -0.552 51.515 52.037 0.050 0.000 0.837 142 A CB 0.969 20.016 19.000 0.079 0.000 1.139 142 A HN 0.433 nan 8.150 nan 0.000 0.509 143 V N 4.540 124.479 119.914 0.042 0.000 2.326 143 V HA 0.274 4.397 4.120 0.004 0.000 0.281 143 V C -0.680 175.440 176.094 0.044 0.000 1.015 143 V CA -0.159 62.162 62.300 0.035 0.000 0.823 143 V CB 0.706 32.540 31.823 0.018 0.000 1.009 143 V HN 0.724 nan 8.190 nan 0.000 0.436 144 I N 3.924 124.535 120.570 0.070 0.000 2.342 144 I HA 0.426 4.598 4.170 0.004 0.000 0.291 144 I C 0.624 176.766 176.117 0.041 0.000 1.010 144 I CA 0.555 61.898 61.300 0.073 0.000 1.308 144 I CB 1.716 39.812 38.000 0.159 0.000 1.400 144 I HN 0.497 nan 8.210 nan 0.000 0.488 145 T N 7.469 122.024 114.554 0.001 0.000 2.791 145 T HA 0.546 4.899 4.350 0.004 0.000 0.288 145 T C -0.221 174.431 174.700 -0.080 0.000 0.999 145 T CA -0.501 61.583 62.100 -0.026 0.000 0.952 145 T CB 0.427 69.271 68.868 -0.041 0.000 0.938 145 T HN 0.241 nan 8.240 nan 0.000 0.444 146 L N 3.709 124.914 121.223 -0.030 0.000 2.255 146 L HA 0.507 4.850 4.340 0.004 0.000 0.289 146 L C -0.034 176.779 176.870 -0.096 0.000 1.046 146 L CA -0.765 54.051 54.840 -0.038 0.000 0.816 146 L CB 0.599 42.833 42.059 0.292 0.000 1.197 146 L HN 0.517 nan 8.230 nan 0.000 0.427 147 D N 3.277 123.459 120.400 -0.364 0.000 2.446 147 D HA 0.517 5.160 4.640 0.004 0.000 0.251 147 D C -0.215 176.016 176.300 -0.114 0.000 1.137 147 D CA -0.159 53.733 54.000 -0.180 0.000 0.890 147 D CB 1.553 42.243 40.800 -0.184 0.000 1.071 147 D HN 0.575 nan 8.370 nan 0.000 0.528 148 G N 2.078 110.936 108.800 0.096 0.000 2.524 148 G HA2 0.448 4.411 3.960 0.004 0.000 0.310 148 G HA3 0.448 4.411 3.960 0.004 0.000 0.310 148 G C -0.667 174.280 174.900 0.079 0.000 1.279 148 G CA -0.886 44.333 45.100 0.198 0.000 0.974 148 G HN 0.319 nan 8.290 nan 0.000 0.484 149 K N 0.306 120.748 120.400 0.071 0.000 2.350 149 K HA 0.255 4.578 4.320 0.004 0.000 0.279 149 K C -0.684 175.929 176.600 0.021 0.000 1.027 149 K CA -0.504 55.811 56.287 0.047 0.000 0.969 149 K CB 0.330 32.852 32.500 0.035 0.000 0.954 149 K HN 0.435 nan 8.250 nan 0.000 0.474 150 Y N 5.324 125.553 120.300 -0.118 0.000 2.359 150 Y HA 0.319 4.871 4.550 0.004 0.000 0.334 150 Y C -1.072 174.803 175.900 -0.042 0.000 1.058 150 Y CA -0.514 57.483 58.100 -0.172 0.000 1.244 150 Y CB 0.344 38.686 38.460 -0.197 0.000 1.187 150 Y HN 0.423 nan 8.280 nan 0.000 0.510 151 L N 9.993 130.852 121.223 -0.607 0.000 2.318 151 L HA 0.439 4.782 4.340 0.004 0.000 0.277 151 L C -2.379 174.035 176.870 -0.760 0.000 1.008 151 L CA -2.187 52.314 54.840 -0.565 0.000 0.846 151 L CB 1.551 43.466 42.059 -0.240 0.000 1.220 151 L HN 0.536 nan 8.230 nan 0.000 0.423 152 P HA 0.145 nan 4.420 nan 0.000 0.274 152 P C -0.522 176.704 177.300 -0.123 0.000 1.231 152 P CA -0.223 62.623 63.100 -0.422 0.000 0.790 152 P CB 1.074 32.667 31.700 -0.178 0.000 0.951 153 T N 3.023 117.581 114.554 0.006 0.000 2.756 153 T HA 0.345 4.697 4.350 0.004 0.000 0.290 153 T C -0.027 174.708 174.700 0.058 0.000 0.985 153 T CA -0.449 61.675 62.100 0.040 0.000 0.955 153 T CB 0.422 69.324 68.868 0.057 0.000 0.930 153 T HN 0.266 nan 8.240 nan 0.000 0.451 154 K N 3.004 123.444 120.400 0.068 0.000 2.328 154 K HA 0.603 4.926 4.320 0.004 0.000 0.246 154 K C -2.406 174.244 176.600 0.082 0.000 0.955 154 K CA -2.021 54.306 56.287 0.067 0.000 0.817 154 K CB 0.876 33.414 32.500 0.064 0.000 1.208 154 K HN 0.310 nan 8.250 nan 0.000 0.432 155 P HA -0.042 nan 4.420 nan 0.000 0.267 155 P C -1.008 176.326 177.300 0.057 0.000 1.195 155 P CA 0.118 63.188 63.100 -0.050 0.000 0.773 155 P CB 0.207 31.863 31.700 -0.072 0.000 0.837 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574