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 2iuo_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IGAINFKLDV 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 4.670 125.244 120.570 0.007 0.000 2.815 2 I HA 0.127 4.300 4.170 0.004 0.000 0.291 2 I C -0.618 175.504 176.117 0.008 0.000 1.209 2 I CA 0.724 62.030 61.300 0.009 0.000 1.431 2 I CB 0.287 38.293 38.000 0.010 0.000 1.351 2 I HN 0.602 nan 8.210 nan 0.000 0.585 3 Q N 6.300 126.105 119.800 0.009 0.000 2.323 3 Q HA 0.445 4.787 4.340 0.004 0.000 0.271 3 Q C -1.017 174.987 176.000 0.006 0.000 1.048 3 Q CA -0.688 55.119 55.803 0.006 0.000 0.792 3 Q CB 2.123 30.865 28.738 0.006 0.000 1.280 3 Q HN 0.748 nan 8.270 nan 0.000 0.441 4 S N 1.311 117.013 115.700 0.003 0.000 2.599 4 S HA 0.676 5.149 4.470 0.004 0.000 0.294 4 S C -0.419 174.180 174.600 -0.001 0.000 1.094 4 S CA -0.865 57.336 58.200 0.002 0.000 0.931 4 S CB 2.410 65.611 63.200 0.001 0.000 1.093 4 S HN 0.359 nan 8.310 nan 0.000 0.488 5 Q N 0.674 120.472 119.800 -0.003 0.000 2.248 5 Q HA 0.516 4.858 4.340 0.004 0.000 0.263 5 Q C 0.515 176.511 176.000 -0.006 0.000 1.007 5 Q CA -0.563 55.237 55.803 -0.005 0.000 0.877 5 Q CB 1.824 30.558 28.738 -0.007 0.000 1.315 5 Q HN 0.929 nan 8.270 nan 0.000 0.454 6 I N -2.392 118.174 120.570 -0.006 0.000 4.327 6 I HA 0.364 4.537 4.170 0.004 0.000 0.331 6 I C 0.112 176.224 176.117 -0.007 0.000 1.348 6 I CA -0.203 61.093 61.300 -0.007 0.000 1.152 6 I CB 0.709 38.706 38.000 -0.005 0.000 1.151 6 I HN 0.220 nan 8.210 nan 0.000 0.410 7 N N 2.303 120.999 118.700 -0.007 0.000 2.491 7 N HA 0.272 5.015 4.740 0.004 0.000 0.274 7 N C 0.881 176.386 175.510 -0.009 0.000 1.023 7 N CA -0.781 52.264 53.050 -0.008 0.000 0.902 7 N CB 1.446 39.929 38.487 -0.006 0.000 1.267 7 N HN 0.301 nan 8.380 nan 0.000 0.503 8 R N 2.691 123.184 120.500 -0.011 0.000 2.193 8 R HA -0.032 4.311 4.340 0.004 0.000 0.229 8 R C 0.332 176.625 176.300 -0.012 0.000 1.110 8 R CA 0.935 57.027 56.100 -0.014 0.000 0.988 8 R CB -0.291 30.000 30.300 -0.016 0.000 0.871 8 R HN 0.348 nan 8.270 nan 0.000 0.458 9 N N 1.105 119.799 118.700 -0.009 0.000 2.364 9 N HA -0.093 4.650 4.740 0.004 0.000 0.183 9 N C 1.556 177.063 175.510 -0.006 0.000 1.022 9 N CA 0.956 54.002 53.050 -0.007 0.000 0.883 9 N CB -0.071 38.413 38.487 -0.006 0.000 0.965 9 N HN 0.250 nan 8.380 nan 0.000 0.438 10 I N 1.098 121.665 120.570 -0.006 0.000 2.163 10 I HA -0.141 4.031 4.170 0.004 0.000 0.240 10 I C 2.162 178.276 176.117 -0.005 0.000 1.081 10 I CA 1.040 62.337 61.300 -0.005 0.000 1.353 10 I CB -0.780 37.217 38.000 -0.005 0.000 1.054 10 I HN 0.065 nan 8.210 nan 0.000 0.407 11 R N 0.576 121.071 120.500 -0.008 0.000 2.115 11 R HA 0.001 4.343 4.340 0.004 0.000 0.230 11 R C 2.278 178.572 176.300 -0.010 0.000 1.111 11 R CA 0.790 56.883 56.100 -0.011 0.000 0.976 11 R CB -0.630 29.660 30.300 -0.017 0.000 0.870 11 R HN 0.399 nan 8.270 nan 0.000 0.445 12 L N 0.525 121.742 121.223 -0.010 0.000 2.109 12 L HA -0.146 4.196 4.340 0.004 0.000 0.207 12 L C 1.736 178.605 176.870 -0.001 0.000 1.086 12 L CA 1.068 55.903 54.840 -0.007 0.000 0.760 12 L CB -0.480 41.573 42.059 -0.009 0.000 0.910 12 L HN 0.026 nan 8.230 nan 0.000 0.437 13 D N 0.316 120.715 120.400 -0.001 0.000 2.149 13 D HA -0.197 4.446 4.640 0.004 0.000 0.198 13 D C 2.059 178.361 176.300 0.004 0.000 0.990 13 D CA 1.159 55.160 54.000 0.001 0.000 0.839 13 D CB -0.083 40.717 40.800 0.000 0.000 0.948 13 D HN 0.160 nan 8.370 nan 0.000 0.460 14 L N 0.625 121.850 121.223 0.003 0.000 2.109 14 L HA 0.034 4.377 4.340 0.004 0.000 0.207 14 L C 2.087 178.963 176.870 0.010 0.000 1.086 14 L CA 1.531 56.374 54.840 0.005 0.000 0.760 14 L CB -0.697 41.364 42.059 0.003 0.000 0.910 14 L HN -0.039 nan 8.230 nan 0.000 0.437 15 A N -0.435 122.392 122.820 0.011 0.000 1.883 15 A HA -0.256 4.067 4.320 0.004 0.000 0.217 15 A C 1.998 179.600 177.584 0.030 0.000 1.186 15 A CA 2.073 54.124 52.037 0.022 0.000 0.624 15 A CB -0.936 18.072 19.000 0.014 0.000 0.822 15 A HN 0.552 nan 8.150 nan 0.000 0.444 16 D N -0.005 120.407 120.400 0.021 0.000 2.117 16 D HA -0.072 4.571 4.640 0.004 0.000 0.197 16 D C 2.224 178.534 176.300 0.017 0.000 0.987 16 D CA 1.567 55.580 54.000 0.020 0.000 0.829 16 D CB -0.467 40.341 40.800 0.013 0.000 0.961 16 D HN 0.453 nan 8.370 nan 0.000 0.460 17 A N 0.683 123.510 122.820 0.012 0.000 1.898 17 A HA -0.104 4.219 4.320 0.004 0.000 0.216 17 A C 2.386 179.975 177.584 0.007 0.000 1.181 17 A CA 0.756 52.797 52.037 0.008 0.000 0.620 17 A CB -0.677 18.327 19.000 0.006 0.000 0.819 17 A HN 0.171 nan 8.150 nan 0.000 0.442 18 I N -0.253 120.325 120.570 0.014 0.000 2.286 18 I HA -0.252 3.920 4.170 0.004 0.000 0.248 18 I C 2.286 178.408 176.117 0.009 0.000 1.115 18 I CA 1.038 62.347 61.300 0.015 0.000 1.392 18 I CB -0.222 37.799 38.000 0.034 0.000 1.065 18 I HN 0.300 nan 8.210 nan 0.000 0.418 19 L N -0.445 120.793 121.223 0.025 0.000 2.093 19 L HA -0.201 4.141 4.340 0.004 0.000 0.208 19 L C 2.504 179.369 176.870 -0.009 0.000 1.085 19 L CA 0.718 55.569 54.840 0.018 0.000 0.755 19 L CB -0.493 41.600 42.059 0.057 0.000 0.904 19 L HN 0.268 nan 8.230 nan 0.000 0.435 20 L N -0.464 120.757 121.223 -0.003 0.000 2.017 20 L HA -0.220 4.123 4.340 0.004 0.000 0.208 20 L C 2.799 179.658 176.870 -0.019 0.000 1.073 20 L CA 2.054 56.889 54.840 -0.008 0.000 0.745 20 L CB -0.664 41.393 42.059 -0.003 0.000 0.894 20 L HN 0.203 nan 8.230 nan 0.000 0.432 21 S N -0.671 115.018 115.700 -0.019 0.000 2.365 21 S HA -0.324 4.149 4.470 0.004 0.000 0.225 21 S C 2.246 176.820 174.600 -0.043 0.000 1.039 21 S CA 1.977 60.162 58.200 -0.025 0.000 1.033 21 S CB -0.451 62.737 63.200 -0.019 0.000 0.887 21 S HN 0.560 nan 8.310 nan 0.000 0.447 22 K N 0.441 120.803 120.400 -0.063 0.000 2.057 22 K HA -0.038 4.284 4.320 0.004 0.000 0.207 22 K C 2.160 178.697 176.600 -0.104 0.000 1.049 22 K CA 1.298 57.518 56.287 -0.110 0.000 0.931 22 K CB -0.567 31.822 32.500 -0.185 0.000 0.714 22 K HN 0.414 nan 8.250 nan 0.000 0.440 23 A N 1.424 124.198 122.820 -0.077 0.000 1.898 23 A HA -0.121 4.201 4.320 0.004 0.000 0.216 23 A C 1.906 179.464 177.584 -0.042 0.000 1.181 23 A CA 1.434 53.436 52.037 -0.058 0.000 0.620 23 A CB -0.333 18.646 19.000 -0.036 0.000 0.819 23 A HN 0.307 nan 8.150 nan 0.000 0.442 24 K N -0.075 120.304 120.400 -0.035 0.000 2.063 24 K HA -0.162 4.160 4.320 0.004 0.000 0.208 24 K C 1.725 178.307 176.600 -0.030 0.000 1.048 24 K CA 1.840 58.111 56.287 -0.027 0.000 0.928 24 K CB -0.178 32.309 32.500 -0.022 0.000 0.713 24 K HN 0.406 nan 8.250 nan 0.000 0.442 25 K N 0.492 120.868 120.400 -0.039 0.000 2.459 25 K HA -0.063 4.259 4.320 0.004 0.000 0.193 25 K C -0.106 176.466 176.600 -0.046 0.000 1.030 25 K CA 0.398 56.661 56.287 -0.040 0.000 1.026 25 K CB 0.142 32.617 32.500 -0.042 0.000 0.809 25 K HN 0.089 nan 8.250 nan 0.000 0.504 26 D N 0.674 121.042 120.400 -0.054 0.000 2.699 26 D HA -0.161 4.482 4.640 0.004 0.000 0.239 26 D C -1.245 175.012 176.300 -0.071 0.000 1.136 26 D CA 0.339 54.305 54.000 -0.056 0.000 0.668 26 D CB -0.758 40.020 40.800 -0.036 0.000 1.060 26 D HN -0.073 nan 8.370 nan 0.000 0.429 27 L N 0.523 121.684 121.223 -0.104 0.000 2.379 27 L HA 0.527 4.869 4.340 0.004 0.000 0.269 27 L C 1.057 177.814 176.870 -0.190 0.000 1.084 27 L CA -0.342 54.423 54.840 -0.125 0.000 0.802 27 L CB 1.427 43.407 42.059 -0.133 0.000 1.175 27 L HN 0.284 nan 8.230 nan 0.000 0.448 28 S N 0.494 116.101 115.700 -0.155 0.000 2.654 28 S HA 0.422 4.894 4.470 0.004 0.000 0.283 28 S C 1.064 175.542 174.600 -0.203 0.000 1.180 28 S CA -0.459 57.643 58.200 -0.164 0.000 1.021 28 S CB 0.438 63.618 63.200 -0.034 0.000 1.018 28 S HN 0.378 nan 8.310 nan 0.000 0.532 29 F N 1.090 121.045 119.950 0.008 0.000 2.134 29 F HA 0.002 4.532 4.527 0.005 0.000 0.299 29 F C 2.864 178.671 175.800 0.012 0.000 1.097 29 F CA 1.374 59.379 58.000 0.008 0.000 1.264 29 F CB -0.832 38.172 39.000 0.006 0.000 1.001 29 F HN 0.783 nan 8.300 nan 0.000 0.479 30 A N 0.175 123.104 122.820 0.182 0.000 1.892 30 A HA -0.256 4.066 4.320 0.004 0.000 0.218 30 A C 2.085 179.710 177.584 0.068 0.000 1.188 30 A CA 2.126 54.227 52.037 0.107 0.000 0.631 30 A CB -0.828 18.220 19.000 0.079 0.000 0.822 30 A HN 0.459 nan 8.150 nan 0.000 0.447 31 E N -0.597 119.626 120.200 0.038 0.000 2.072 31 E HA -0.131 4.221 4.350 0.004 0.000 0.191 31 E C 1.904 178.517 176.600 0.020 0.000 0.985 31 E CA 1.133 57.543 56.400 0.016 0.000 0.801 31 E CB -0.279 29.415 29.700 -0.011 0.000 0.750 31 E HN 0.694 nan 8.360 nan 0.000 0.452 32 I N 1.052 121.634 120.570 0.021 0.000 2.208 32 I HA -0.280 3.893 4.170 0.004 0.000 0.245 32 I C 2.355 178.510 176.117 0.064 0.000 1.097 32 I CA 1.145 62.465 61.300 0.034 0.000 1.363 32 I CB -0.138 37.884 38.000 0.037 0.000 1.051 32 I HN 0.086 nan 8.210 nan 0.000 0.413 33 A N -0.726 122.147 122.820 0.088 0.000 2.119 33 A HA -0.112 4.211 4.320 0.004 0.000 0.216 33 A C 0.883 178.506 177.584 0.064 0.000 1.152 33 A CA 0.234 52.325 52.037 0.090 0.000 0.708 33 A CB -0.550 18.515 19.000 0.108 0.000 0.805 33 A HN 0.375 nan 8.150 nan 0.000 0.460 34 D N -1.006 119.424 120.400 0.050 0.000 2.458 34 D HA 0.378 5.021 4.640 0.004 0.000 0.243 34 D C 1.226 177.544 176.300 0.030 0.000 1.146 34 D CA 1.610 55.631 54.000 0.036 0.000 0.877 34 D CB 0.204 41.020 40.800 0.027 0.000 1.176 34 D HN 0.490 nan 8.370 nan 0.000 0.461 35 G N 2.484 111.299 108.800 0.025 0.000 2.141 35 G HA2 -0.289 3.673 3.960 0.004 0.000 0.242 35 G HA3 -0.289 3.673 3.960 0.004 0.000 0.242 35 G C 1.079 175.993 174.900 0.023 0.000 0.982 35 G CA 0.473 45.586 45.100 0.020 0.000 0.662 35 G HN 0.588 nan 8.290 nan 0.000 0.527 36 T N -0.866 113.707 114.554 0.031 0.000 3.015 36 T HA 0.427 4.779 4.350 0.004 0.000 0.250 36 T C 2.163 176.879 174.700 0.027 0.000 1.057 36 T CA 2.187 64.310 62.100 0.038 0.000 1.066 36 T CB -0.331 68.573 68.868 0.060 0.000 0.959 36 T HN 2.029 nan 8.240 nan 0.000 0.488 37 G N 1.048 109.859 108.800 0.018 0.000 2.176 37 G HA2 -0.191 3.772 3.960 0.004 0.000 0.253 37 G HA3 -0.191 3.772 3.960 0.004 0.000 0.253 37 G C -0.030 174.865 174.900 -0.007 0.000 0.979 37 G CA 0.303 45.404 45.100 0.002 0.000 0.641 37 G HN 0.533 nan 8.290 nan 0.000 0.530 38 L N 0.325 121.559 121.223 0.019 0.000 2.342 38 L HA 0.813 5.155 4.340 0.004 0.000 0.271 38 L C 0.982 177.887 176.870 0.059 0.000 1.008 38 L CA -0.851 54.002 54.840 0.021 0.000 0.818 38 L CB 1.920 44.026 42.059 0.079 0.000 1.296 38 L HN 0.285 nan 8.230 nan 0.000 0.427 39 A N 1.154 124.006 122.820 0.053 0.000 2.565 39 A HA 0.032 4.354 4.320 0.004 0.000 0.237 39 A C 1.245 178.898 177.584 0.116 0.000 1.053 39 A CA 0.188 52.269 52.037 0.073 0.000 0.755 39 A CB 0.002 19.036 19.000 0.057 0.000 0.980 39 A HN 0.978 nan 8.150 nan 0.000 0.506 40 E N 2.840 123.087 120.200 0.078 0.000 2.160 40 E HA -0.180 4.172 4.350 0.004 0.000 0.195 40 E C 1.765 178.389 176.600 0.040 0.000 0.991 40 E CA 1.435 57.880 56.400 0.074 0.000 0.810 40 E CB -0.343 29.398 29.700 0.068 0.000 0.742 40 E HN 0.705 nan 8.360 nan 0.000 0.466 41 A N 0.996 123.836 122.820 0.034 0.000 1.898 41 A HA -0.109 4.214 4.320 0.004 0.000 0.216 41 A C 2.003 179.597 177.584 0.017 0.000 1.181 41 A CA 1.209 53.243 52.037 -0.005 0.000 0.620 41 A CB -0.802 18.203 19.000 0.010 0.000 0.819 41 A HN 0.399 nan 8.150 nan 0.000 0.442 42 F N 0.562 120.497 119.950 -0.026 0.000 2.084 42 F HA -0.130 4.400 4.527 0.005 0.000 0.296 42 F C 2.268 178.063 175.800 -0.009 0.000 1.111 42 F CA 2.016 60.009 58.000 -0.012 0.000 1.224 42 F CB -0.212 38.786 39.000 -0.004 0.000 0.991 42 F HN 0.026 nan 8.300 nan 0.000 0.471 43 V N -0.241 119.749 119.914 0.125 0.000 2.358 43 V HA -0.295 3.828 4.120 0.004 0.000 0.246 43 V C 2.295 178.360 176.094 -0.047 0.000 1.047 43 V CA 2.322 64.654 62.300 0.054 0.000 1.035 43 V CB -1.149 30.757 31.823 0.138 0.000 0.658 43 V HN 0.423 nan 8.190 nan 0.000 0.452 44 T N 0.631 115.149 114.554 -0.060 0.000 2.684 44 T HA -0.218 4.134 4.350 0.004 0.000 0.267 44 T C 2.100 176.673 174.700 -0.211 0.000 1.036 44 T CA 1.795 63.794 62.100 -0.169 0.000 1.148 44 T CB -0.508 68.128 68.868 -0.387 0.000 0.863 44 T HN 0.579 nan 8.240 nan 0.000 0.436 45 A N 1.530 124.206 122.820 -0.240 0.000 1.908 45 A HA 0.051 4.374 4.320 0.004 0.000 0.218 45 A C 2.666 180.100 177.584 -0.249 0.000 1.181 45 A CA 2.068 53.956 52.037 -0.248 0.000 0.627 45 A CB -1.211 17.630 19.000 -0.265 0.000 0.818 45 A HN 0.530 nan 8.150 nan 0.000 0.445 46 A N -0.082 122.543 122.820 -0.325 0.000 1.883 46 A HA -0.112 4.211 4.320 0.004 0.000 0.217 46 A C 2.157 179.676 177.584 -0.108 0.000 1.186 46 A CA 1.604 53.499 52.037 -0.236 0.000 0.624 46 A CB -0.734 18.113 19.000 -0.255 0.000 0.822 46 A HN 0.503 nan 8.150 nan 0.000 0.444 47 L N -0.870 120.318 121.223 -0.059 0.000 2.081 47 L HA -0.172 4.171 4.340 0.004 0.000 0.212 47 L C 1.836 178.704 176.870 -0.004 0.000 1.080 47 L CA 1.036 55.882 54.840 0.010 0.000 0.754 47 L CB -0.524 41.597 42.059 0.104 0.000 0.893 47 L HN 0.364 nan 8.230 nan 0.000 0.433 48 L N -0.482 120.713 121.223 -0.047 0.000 2.629 48 L HA 0.212 4.555 4.340 0.004 0.000 0.230 48 L C 1.266 178.101 176.870 -0.058 0.000 1.151 48 L CA 0.409 55.221 54.840 -0.047 0.000 0.924 48 L CB -0.190 41.820 42.059 -0.082 0.000 1.137 48 L HN 0.461 nan 8.230 nan 0.000 0.457 49 G N -0.203 108.558 108.800 -0.065 0.000 2.141 49 G HA2 -0.225 3.737 3.960 0.004 0.000 0.231 49 G HA3 -0.225 3.737 3.960 0.004 0.000 0.231 49 G C 0.725 175.581 174.900 -0.075 0.000 0.984 49 G CA -0.056 45.010 45.100 -0.058 0.000 0.660 49 G HN 0.346 nan 8.290 nan 0.000 0.525 50 Q N -0.805 118.930 119.800 -0.109 0.000 2.217 50 Q HA 0.261 4.603 4.340 0.004 0.000 0.217 50 Q C 0.794 176.706 176.000 -0.147 0.000 0.844 50 Q CA 0.686 56.420 55.803 -0.115 0.000 0.957 50 Q CB 0.868 29.536 28.738 -0.118 0.000 1.127 50 Q HN 0.660 nan 8.270 nan 0.000 0.503 51 Q N -0.558 119.120 119.800 -0.203 0.000 2.511 51 Q HA 0.694 5.037 4.340 0.004 0.000 0.289 51 Q C -1.349 174.552 176.000 -0.165 0.000 1.021 51 Q CA -0.645 55.004 55.803 -0.256 0.000 0.785 51 Q CB 2.096 30.405 28.738 -0.715 0.000 1.472 51 Q HN 0.047 nan 8.270 nan 0.000 0.411 52 A N 1.566 124.355 122.820 -0.052 0.000 2.276 52 A HA 0.657 4.979 4.320 0.004 0.000 0.316 52 A C -0.484 177.167 177.584 0.113 0.000 1.229 52 A CA -0.482 51.572 52.037 0.029 0.000 0.851 52 A CB 0.278 19.316 19.000 0.064 0.000 1.165 52 A HN 0.564 nan 8.150 nan 0.000 0.513 53 L N 3.840 125.113 121.223 0.085 0.000 2.326 53 L HA 0.317 4.659 4.340 0.004 0.000 0.278 53 L C -1.971 174.970 176.870 0.119 0.000 1.092 53 L CA -1.861 53.070 54.840 0.152 0.000 0.810 53 L CB 1.133 43.250 42.059 0.097 0.000 1.153 53 L HN 0.470 nan 8.230 nan 0.000 0.439 54 P HA -0.034 nan 4.420 nan 0.000 0.268 54 P C 0.204 177.537 177.300 0.054 0.000 1.208 54 P CA -0.017 63.125 63.100 0.070 0.000 0.777 54 P CB 0.740 32.470 31.700 0.051 0.000 0.875 55 A N 2.455 125.297 122.820 0.037 0.000 1.917 55 A HA -0.244 4.078 4.320 0.004 0.000 0.219 55 A C 1.786 179.387 177.584 0.029 0.000 1.182 55 A CA 2.045 54.099 52.037 0.030 0.000 0.633 55 A CB -1.228 17.784 19.000 0.021 0.000 0.819 55 A HN 0.490 nan 8.150 nan 0.000 0.448 56 D N -0.100 120.317 120.400 0.027 0.000 2.097 56 D HA -0.062 4.580 4.640 0.004 0.000 0.195 56 D C 2.276 178.595 176.300 0.031 0.000 0.989 56 D CA 1.643 55.657 54.000 0.024 0.000 0.827 56 D CB -0.457 40.354 40.800 0.018 0.000 0.966 56 D HN 0.427 nan 8.370 nan 0.000 0.456 57 A N 0.927 123.774 122.820 0.044 0.000 1.898 57 A HA -0.017 4.306 4.320 0.004 0.000 0.216 57 A C 2.311 179.927 177.584 0.052 0.000 1.181 57 A CA 2.207 54.278 52.037 0.057 0.000 0.620 57 A CB -0.770 18.283 19.000 0.088 0.000 0.819 57 A HN 0.229 nan 8.150 nan 0.000 0.442 58 A N -0.175 122.675 122.820 0.050 0.000 1.908 58 A HA -0.197 4.125 4.320 0.004 0.000 0.218 58 A C 2.260 179.861 177.584 0.029 0.000 1.181 58 A CA 1.640 53.701 52.037 0.039 0.000 0.627 58 A CB -0.503 18.518 19.000 0.035 0.000 0.818 58 A HN 0.549 nan 8.150 nan 0.000 0.445 59 R N -1.283 119.232 120.500 0.026 0.000 2.083 59 R HA -0.119 4.223 4.340 0.004 0.000 0.237 59 R C 2.176 178.487 176.300 0.019 0.000 1.137 59 R CA 1.509 57.621 56.100 0.020 0.000 0.951 59 R CB -0.638 29.672 30.300 0.017 0.000 0.851 59 R HN 0.491 nan 8.270 nan 0.000 0.434 60 L N 0.714 121.951 121.223 0.023 0.000 1.971 60 L HA -0.219 4.124 4.340 0.004 0.000 0.215 60 L C 2.481 179.365 176.870 0.022 0.000 1.072 60 L CA 1.775 56.629 54.840 0.022 0.000 0.758 60 L CB -0.465 41.610 42.059 0.027 0.000 0.889 60 L HN 0.133 nan 8.230 nan 0.000 0.433 61 V N -2.846 117.086 119.914 0.029 0.000 2.515 61 V HA -0.064 4.059 4.120 0.004 0.000 0.250 61 V C 2.273 178.378 176.094 0.019 0.000 1.058 61 V CA 1.681 63.998 62.300 0.028 0.000 1.064 61 V CB -1.870 29.978 31.823 0.042 0.000 0.675 61 V HN 0.459 nan 8.190 nan 0.000 0.461 62 G N -0.211 108.600 108.800 0.019 0.000 2.422 62 G HA2 -0.062 3.900 3.960 0.004 0.000 0.218 62 G HA3 -0.062 3.900 3.960 0.004 0.000 0.218 62 G C 1.674 176.578 174.900 0.008 0.000 1.140 62 G CA 1.110 46.218 45.100 0.013 0.000 0.775 62 G HN 0.877 nan 8.290 nan 0.000 0.545 63 A N 1.104 123.929 122.820 0.008 0.000 1.855 63 A HA 0.053 4.376 4.320 0.004 0.000 0.215 63 A C 2.277 179.862 177.584 0.001 0.000 1.191 63 A CA 1.848 53.888 52.037 0.005 0.000 0.613 63 A CB -0.384 18.619 19.000 0.006 0.000 0.829 63 A HN 0.334 nan 8.150 nan 0.000 0.442 64 K N -0.505 119.896 120.400 0.002 0.000 2.074 64 K HA -0.115 4.208 4.320 0.004 0.000 0.209 64 K C 1.364 177.957 176.600 -0.011 0.000 1.048 64 K CA 1.627 57.911 56.287 -0.005 0.000 0.926 64 K CB -0.363 32.134 32.500 -0.004 0.000 0.713 64 K HN 0.454 nan 8.250 nan 0.000 0.444 65 L N 0.592 121.810 121.223 -0.008 0.000 2.607 65 L HA 0.048 4.391 4.340 0.004 0.000 0.228 65 L C -0.591 176.274 176.870 -0.008 0.000 1.123 65 L CA -0.153 54.679 54.840 -0.013 0.000 0.890 65 L CB -0.017 42.036 42.059 -0.010 0.000 1.103 65 L HN 0.145 nan 8.230 nan 0.000 0.468 66 D N 1.029 121.426 120.400 -0.005 0.000 2.697 66 D HA -0.171 4.472 4.640 0.004 0.000 0.238 66 D C -0.184 176.115 176.300 -0.001 0.000 1.152 66 D CA 0.845 54.843 54.000 -0.003 0.000 0.666 66 D CB -1.209 39.588 40.800 -0.005 0.000 1.037 66 D HN 0.198 nan 8.370 nan 0.000 0.423 67 L N 0.556 121.780 121.223 0.001 0.000 2.418 67 L HA 0.246 4.589 4.340 0.004 0.000 0.265 67 L C 1.348 178.220 176.870 0.003 0.000 1.143 67 L CA -0.776 54.065 54.840 0.003 0.000 0.809 67 L CB 0.527 42.589 42.059 0.006 0.000 1.124 67 L HN 0.057 nan 8.230 nan 0.000 0.456 68 D N 0.454 120.856 120.400 0.003 0.000 2.384 68 D HA -0.008 4.634 4.640 0.004 0.000 0.244 68 D C 0.618 176.920 176.300 0.004 0.000 1.251 68 D CA -0.377 53.624 54.000 0.003 0.000 0.961 68 D CB 0.677 41.478 40.800 0.002 0.000 1.116 68 D HN 0.367 nan 8.370 nan 0.000 0.484 69 E N -0.211 119.991 120.200 0.004 0.000 2.152 69 E HA -0.125 4.228 4.350 0.004 0.000 0.192 69 E C 1.248 177.851 176.600 0.005 0.000 0.983 69 E CA 0.889 57.291 56.400 0.005 0.000 0.818 69 E CB -0.187 29.516 29.700 0.004 0.000 0.758 69 E HN 0.506 nan 8.360 nan 0.000 0.467 70 D N 0.381 120.783 120.400 0.004 0.000 2.117 70 D HA -0.091 4.552 4.640 0.004 0.000 0.197 70 D C 2.023 178.325 176.300 0.004 0.000 0.987 70 D CA 1.071 55.074 54.000 0.004 0.000 0.829 70 D CB -0.204 40.598 40.800 0.003 0.000 0.961 70 D HN -0.029 nan 8.370 nan 0.000 0.460 71 S N 0.039 115.741 115.700 0.004 0.000 2.359 71 S HA -0.124 4.348 4.470 0.004 0.000 0.224 71 S C 2.152 176.756 174.600 0.007 0.000 1.035 71 S CA 0.666 58.869 58.200 0.005 0.000 1.018 71 S CB -0.262 62.941 63.200 0.005 0.000 0.876 71 S HN 0.276 nan 8.310 nan 0.000 0.448 72 I N 1.010 121.585 120.570 0.009 0.000 2.226 72 I HA -0.176 3.996 4.170 0.004 0.000 0.245 72 I C 2.323 178.448 176.117 0.012 0.000 1.100 72 I CA 0.809 62.116 61.300 0.012 0.000 1.374 72 I CB -0.327 37.680 38.000 0.012 0.000 1.057 72 I HN 0.224 nan 8.210 nan 0.000 0.413 73 L N 0.690 121.919 121.223 0.010 0.000 2.056 73 L HA -0.161 4.181 4.340 0.004 0.000 0.207 73 L C 2.298 179.173 176.870 0.009 0.000 1.078 73 L CA 1.745 56.591 54.840 0.010 0.000 0.749 73 L CB -0.442 41.622 42.059 0.007 0.000 0.901 73 L HN 0.119 nan 8.230 nan 0.000 0.433 74 L N -0.981 120.245 121.223 0.006 0.000 2.079 74 L HA -0.258 4.084 4.340 0.004 0.000 0.210 74 L C 2.468 179.340 176.870 0.003 0.000 1.081 74 L CA 1.314 56.156 54.840 0.004 0.000 0.752 74 L CB -0.500 41.560 42.059 0.002 0.000 0.896 74 L HN 0.327 nan 8.230 nan 0.000 0.433 75 L N -0.862 120.365 121.223 0.006 0.000 2.353 75 L HA -0.216 4.126 4.340 0.004 0.000 0.220 75 L C 2.238 179.115 176.870 0.012 0.000 1.133 75 L CA 0.974 55.817 54.840 0.005 0.000 0.798 75 L CB -0.281 41.785 42.059 0.011 0.000 0.922 75 L HN 0.393 nan 8.230 nan 0.000 0.445 76 Q N -1.117 118.693 119.800 0.017 0.000 2.408 76 Q HA 0.133 4.475 4.340 0.004 0.000 0.205 76 Q C 0.496 176.509 176.000 0.022 0.000 0.919 76 Q CA 0.012 55.831 55.803 0.026 0.000 0.932 76 Q CB 0.326 29.080 28.738 0.025 0.000 1.058 76 Q HN 0.461 nan 8.270 nan 0.000 0.517 77 M N 1.129 120.736 119.600 0.012 0.000 2.242 77 M HA 0.124 4.607 4.480 0.004 0.000 0.344 77 M C -0.100 176.205 176.300 0.008 0.000 1.140 77 M CA -0.330 54.976 55.300 0.009 0.000 1.160 77 M CB 0.762 33.364 32.600 0.004 0.000 1.491 77 M HN -0.012 nan 8.290 nan 0.000 0.459 78 I N 4.429 125.004 120.570 0.009 0.000 2.533 78 I HA 0.165 4.337 4.170 0.004 0.000 0.284 78 I C -1.922 174.193 176.117 -0.003 0.000 1.109 78 I CA -2.216 59.089 61.300 0.008 0.000 1.412 78 I CB -0.465 37.542 38.000 0.011 0.000 1.396 78 I HN 0.330 nan 8.210 nan 0.000 0.543 79 P HA 0.158 nan 4.420 nan 0.000 0.278 79 P C -0.549 176.740 177.300 -0.018 0.000 1.258 79 P CA -0.770 62.318 63.100 -0.019 0.000 0.811 79 P CB 1.373 33.052 31.700 -0.034 0.000 1.063 80 L N 2.720 123.932 121.223 -0.018 0.000 2.312 80 L HA 0.253 4.596 4.340 0.004 0.000 0.287 80 L C 0.384 177.240 176.870 -0.025 0.000 1.091 80 L CA -0.190 54.639 54.840 -0.018 0.000 0.846 80 L CB -0.874 41.176 42.059 -0.015 0.000 1.219 80 L HN 0.395 nan 8.230 nan 0.000 0.439 81 R N 3.266 123.750 120.500 -0.028 0.000 2.582 81 R HA 0.613 4.956 4.340 0.004 0.000 0.271 81 R C 0.072 176.351 176.300 -0.035 0.000 1.078 81 R CA 0.108 56.186 56.100 -0.036 0.000 1.127 81 R CB 0.952 31.227 30.300 -0.042 0.000 1.038 81 R HN 0.868 nan 8.270 nan 0.000 0.500 82 G N 0.524 109.300 108.800 -0.039 0.000 2.486 82 G HA2 -0.108 3.854 3.960 0.004 0.000 0.220 82 G HA3 -0.108 3.854 3.960 0.004 0.000 0.220 82 G C 0.182 175.062 174.900 -0.034 0.000 1.313 82 G CA -0.446 44.633 45.100 -0.035 0.000 1.187 82 G HN 0.846 nan 8.290 nan 0.000 0.599 83 C N 1.212 120.488 119.300 -0.039 0.000 2.563 83 C HA 0.547 5.009 4.460 0.004 0.000 0.268 83 C C 1.306 176.280 174.990 -0.026 0.000 1.365 83 C CA -0.374 58.622 59.018 -0.037 0.000 1.754 83 C CB -1.245 26.466 27.740 -0.049 0.000 1.932 83 C HN 0.572 nan 8.230 nan 0.000 0.536 84 I N 2.680 123.235 120.570 -0.025 0.000 2.371 84 I HA 0.179 4.352 4.170 0.004 0.000 0.290 84 I C 1.330 177.435 176.117 -0.020 0.000 1.028 84 I CA 0.247 61.535 61.300 -0.020 0.000 1.345 84 I CB 0.815 38.800 38.000 -0.024 0.000 1.407 84 I HN 0.168 nan 8.210 nan 0.000 0.501 85 D N 3.796 124.186 120.400 -0.017 0.000 2.104 85 D HA -0.225 4.417 4.640 0.004 0.000 0.194 85 D C 0.568 176.857 176.300 -0.018 0.000 0.994 85 D CA 1.655 55.646 54.000 -0.015 0.000 0.830 85 D CB 0.261 41.054 40.800 -0.011 0.000 0.959 85 D HN 0.582 nan 8.370 nan 0.000 0.452 86 D N -1.672 118.714 120.400 -0.024 0.000 2.846 86 D HA 0.260 4.902 4.640 0.004 0.000 0.279 86 D C 0.068 176.344 176.300 -0.040 0.000 1.222 86 D CA -0.297 53.688 54.000 -0.026 0.000 0.769 86 D CB -0.145 40.641 40.800 -0.022 0.000 1.299 86 D HN 0.167 nan 8.370 nan 0.000 0.537 87 R N -0.212 120.264 120.500 -0.041 0.000 1.706 87 R HA -0.204 4.138 4.340 0.004 0.000 0.091 87 R C 0.034 176.262 176.300 -0.120 0.000 0.932 87 R CA 1.630 57.699 56.100 -0.052 0.000 1.944 87 R CB -1.160 29.119 30.300 -0.035 0.000 0.506 87 R HN 0.302 nan 8.270 nan 0.000 0.707 88 I N 2.797 123.267 120.570 -0.167 0.000 2.362 88 I HA 0.317 4.490 4.170 0.004 0.000 0.289 88 I C -2.077 173.945 176.117 -0.158 0.000 0.994 88 I CA -3.045 58.059 61.300 -0.327 0.000 1.158 88 I CB 0.709 38.519 38.000 -0.318 0.000 1.315 88 I HN -0.028 nan 8.210 nan 0.000 0.451 89 P HA 0.152 nan 4.420 nan 0.000 0.269 89 P C 0.902 178.251 177.300 0.082 0.000 1.209 89 P CA -0.010 63.104 63.100 0.024 0.000 0.776 89 P CB 0.557 32.310 31.700 0.088 0.000 0.876 90 T N -2.401 112.177 114.554 0.041 0.000 3.040 90 T HA 0.020 4.372 4.350 0.004 0.000 0.252 90 T C 0.464 175.184 174.700 0.034 0.000 1.064 90 T CA 0.141 62.248 62.100 0.012 0.000 1.110 90 T CB -0.574 68.288 68.868 -0.010 0.000 0.921 90 T HN 0.323 nan 8.240 nan 0.000 0.480 91 D N 2.999 123.440 120.400 0.069 0.000 2.371 91 D HA 0.232 4.875 4.640 0.004 0.000 0.256 91 D C -1.555 174.822 176.300 0.129 0.000 1.193 91 D CA -2.046 52.001 54.000 0.078 0.000 0.881 91 D CB 1.447 42.293 40.800 0.077 0.000 1.143 91 D HN -0.015 nan 8.370 nan 0.000 0.473 92 P HA -0.169 nan 4.420 nan 0.000 0.216 92 P C 1.054 178.451 177.300 0.161 0.000 1.150 92 P CA 1.308 64.483 63.100 0.125 0.000 0.843 92 P CB 0.150 31.888 31.700 0.063 0.000 0.787 93 T N -1.158 113.480 114.554 0.140 0.000 2.777 93 T HA -0.096 4.256 4.350 0.004 0.000 0.266 93 T C 1.781 176.637 174.700 0.261 0.000 1.040 93 T CA 1.417 63.615 62.100 0.163 0.000 1.141 93 T CB -0.684 68.270 68.868 0.144 0.000 0.868 93 T HN 0.120 nan 8.240 nan 0.000 0.444 94 M N -0.390 119.357 119.600 0.245 0.000 2.236 94 M HA 0.044 4.527 4.480 0.004 0.000 0.266 94 M C 2.166 178.645 176.300 0.298 0.000 1.070 94 M CA 1.232 56.703 55.300 0.285 0.000 1.137 94 M CB -0.421 32.274 32.600 0.157 0.000 1.378 94 M HN 0.200 nan 8.290 nan 0.000 0.426 95 Y N 1.524 121.918 120.300 0.156 0.000 2.207 95 Y HA -0.215 4.334 4.550 -0.002 0.000 0.287 95 Y C 2.370 178.364 175.900 0.157 0.000 1.156 95 Y CA 1.633 59.822 58.100 0.147 0.000 1.182 95 Y CB -0.056 38.452 38.460 0.080 0.000 0.979 95 Y HN 0.040 nan 8.280 nan 0.000 0.521 96 R N -0.370 120.170 120.500 0.066 0.000 2.127 96 R HA -0.175 4.168 4.340 0.004 0.000 0.238 96 R C 2.063 178.193 176.300 -0.283 0.000 1.134 96 R CA 1.512 57.532 56.100 -0.133 0.000 0.975 96 R CB -1.405 28.750 30.300 -0.240 0.000 0.865 96 R HN 0.444 nan 8.270 nan 0.000 0.447 97 F N -0.963 118.971 119.950 -0.027 0.000 2.206 97 F HA -0.145 4.383 4.527 0.001 0.000 0.298 97 F C 2.328 178.086 175.800 -0.071 0.000 1.090 97 F CA 0.841 58.824 58.000 -0.028 0.000 1.323 97 F CB -0.638 38.364 39.000 0.002 0.000 1.028 97 F HN -0.005 nan 8.300 nan 0.000 0.492 98 Y N 1.195 121.439 120.300 -0.094 0.000 2.145 98 Y HA -0.256 4.298 4.550 0.007 0.000 0.286 98 Y C 2.487 178.196 175.900 -0.319 0.000 1.145 98 Y CA 2.018 59.970 58.100 -0.247 0.000 1.148 98 Y CB -0.543 37.684 38.460 -0.388 0.000 0.981 98 Y HN 0.148 nan 8.280 nan 0.000 0.507 99 E N -0.121 119.806 120.200 -0.455 0.000 2.118 99 E HA -0.274 4.078 4.350 0.004 0.000 0.195 99 E C 2.087 178.576 176.600 -0.186 0.000 0.992 99 E CA 1.758 57.980 56.400 -0.296 0.000 0.804 99 E CB -0.238 29.400 29.700 -0.102 0.000 0.741 99 E HN 0.584 nan 8.360 nan 0.000 0.458 100 M N 0.089 119.616 119.600 -0.122 0.000 2.144 100 M HA -0.197 4.285 4.480 0.004 0.000 0.260 100 M C 2.309 178.604 176.300 -0.010 0.000 1.067 100 M CA 1.008 56.310 55.300 0.004 0.000 1.095 100 M CB -0.248 32.372 32.600 0.033 0.000 1.365 100 M HN 0.232 nan 8.290 nan 0.000 0.406 101 L N 0.277 121.416 121.223 -0.141 0.000 2.056 101 L HA -0.144 4.198 4.340 0.004 0.000 0.207 101 L C 2.395 179.121 176.870 -0.240 0.000 1.078 101 L CA 1.872 56.602 54.840 -0.183 0.000 0.749 101 L CB -0.890 41.006 42.059 -0.271 0.000 0.901 101 L HN 0.253 nan 8.230 nan 0.000 0.433 102 Q N -0.652 118.924 119.800 -0.373 0.000 2.170 102 Q HA -0.110 4.232 4.340 0.004 0.000 0.203 102 Q C 2.228 178.122 176.000 -0.177 0.000 0.976 102 Q CA 1.807 57.447 55.803 -0.271 0.000 0.858 102 Q CB -0.263 28.329 28.738 -0.243 0.000 0.907 102 Q HN 0.501 nan 8.270 nan 0.000 0.433 103 V N -1.292 118.512 119.914 -0.183 0.000 2.426 103 V HA -0.138 3.985 4.120 0.004 0.000 0.242 103 V C 1.231 177.092 176.094 -0.389 0.000 1.036 103 V CA 1.251 63.373 62.300 -0.296 0.000 1.044 103 V CB -0.355 31.252 31.823 -0.361 0.000 0.688 103 V HN 0.260 nan 8.190 nan 0.000 0.462 104 Y N 0.478 120.737 120.300 -0.068 0.000 2.507 104 Y HA 0.354 4.907 4.550 0.004 0.000 0.254 104 Y C 2.183 178.053 175.900 -0.051 0.000 1.171 104 Y CA 0.276 58.346 58.100 -0.050 0.000 1.238 104 Y CB 0.171 38.608 38.460 -0.039 0.000 1.148 104 Y HN 0.227 nan 8.280 nan 0.000 0.525 105 G N 0.402 109.225 108.800 0.037 0.000 2.459 105 G HA2 -0.319 3.643 3.960 0.004 0.000 0.217 105 G HA3 -0.319 3.643 3.960 0.004 0.000 0.217 105 G C 1.798 176.705 174.900 0.011 0.000 1.183 105 G CA 1.837 46.938 45.100 0.002 0.000 0.776 105 G HN 0.414 nan 8.290 nan 0.000 0.552 106 T N -1.750 112.808 114.554 0.006 0.000 2.951 106 T HA -0.053 4.300 4.350 0.004 0.000 0.268 106 T C 2.289 177.010 174.700 0.034 0.000 1.073 106 T CA 1.913 64.022 62.100 0.016 0.000 1.134 106 T CB -0.516 68.356 68.868 0.007 0.000 0.884 106 T HN 0.171 nan 8.240 nan 0.000 0.479 107 T N 2.307 116.898 114.554 0.063 0.000 2.812 107 T HA 0.176 4.528 4.350 0.004 0.000 0.264 107 T C 1.895 176.634 174.700 0.065 0.000 1.042 107 T CA 0.879 63.036 62.100 0.096 0.000 1.140 107 T CB -0.470 68.524 68.868 0.209 0.000 0.870 107 T HN 0.269 nan 8.240 nan 0.000 0.445 108 L N 0.880 122.138 121.223 0.058 0.000 2.012 108 L HA -0.154 4.188 4.340 0.004 0.000 0.210 108 L C 2.682 179.522 176.870 -0.049 0.000 1.073 108 L CA 1.512 56.357 54.840 0.008 0.000 0.748 108 L CB -0.481 41.583 42.059 0.008 0.000 0.891 108 L HN 0.227 nan 8.230 nan 0.000 0.431 109 K N 0.308 120.672 120.400 -0.060 0.000 1.991 109 K HA -0.245 4.077 4.320 0.004 0.000 0.212 109 K C 2.164 178.658 176.600 -0.178 0.000 1.049 109 K CA 1.660 57.855 56.287 -0.153 0.000 0.932 109 K CB -0.238 32.241 32.500 -0.036 0.000 0.717 109 K HN 0.250 nan 8.250 nan 0.000 0.441 110 A N 1.361 124.174 122.820 -0.012 0.000 1.917 110 A HA -0.179 4.144 4.320 0.004 0.000 0.219 110 A C 2.179 179.784 177.584 0.035 0.000 1.182 110 A CA 1.784 53.852 52.037 0.051 0.000 0.633 110 A CB -0.714 18.321 19.000 0.058 0.000 0.819 110 A HN 0.394 nan 8.150 nan 0.000 0.448 111 L N -0.905 120.326 121.223 0.013 0.000 2.179 111 L HA -0.080 4.263 4.340 0.004 0.000 0.208 111 L C 2.457 179.360 176.870 0.055 0.000 1.096 111 L CA 0.562 55.419 54.840 0.028 0.000 0.779 111 L CB -0.504 41.572 42.059 0.029 0.000 0.922 111 L HN 0.234 nan 8.230 nan 0.000 0.443 112 V N -0.509 119.412 119.914 0.011 0.000 2.343 112 V HA -0.286 3.836 4.120 0.004 0.000 0.247 112 V C 2.566 178.715 176.094 0.092 0.000 1.051 112 V CA 1.649 63.992 62.300 0.073 0.000 1.036 112 V CB -0.723 31.020 31.823 -0.134 0.000 0.654 112 V HN 0.442 nan 8.190 nan 0.000 0.451 113 H N -0.186 118.949 119.070 0.108 0.000 2.387 113 H HA -0.140 4.418 4.556 0.003 0.000 0.299 113 H C 2.306 177.663 175.328 0.048 0.000 1.090 113 H CA 1.858 57.958 56.048 0.086 0.000 1.332 113 H CB -0.140 29.665 29.762 0.072 0.000 1.386 113 H HN 0.580 nan 8.280 nan 0.000 0.516 114 E N 1.187 121.466 120.200 0.132 0.000 2.028 114 E HA -0.134 4.219 4.350 0.004 0.000 0.191 114 E C 1.832 178.408 176.600 -0.040 0.000 0.988 114 E CA 1.069 57.496 56.400 0.043 0.000 0.799 114 E CB 0.198 29.913 29.700 0.024 0.000 0.755 114 E HN 0.354 nan 8.360 nan 0.000 0.447 115 K N -1.105 119.241 120.400 -0.090 0.000 2.217 115 K HA -0.057 4.265 4.320 0.004 0.000 0.202 115 K C 1.445 177.666 176.600 -0.632 0.000 1.051 115 K CA 1.116 57.191 56.287 -0.353 0.000 0.952 115 K CB 0.123 32.353 32.500 -0.451 0.000 0.736 115 K HN 0.171 nan 8.250 nan 0.000 0.453 116 F N -1.003 118.777 119.950 -0.283 0.000 2.495 116 F HA 0.296 4.826 4.527 0.005 0.000 0.272 116 F C 1.117 176.653 175.800 -0.440 0.000 0.919 116 F CA 0.253 57.878 58.000 -0.625 0.000 1.178 116 F CB 0.890 39.120 39.000 -1.284 0.000 1.030 116 F HN 0.089 nan 8.300 nan 0.000 0.777 117 G N -0.061 108.767 108.800 0.047 0.000 2.325 117 G HA2 0.027 3.989 3.960 0.004 0.000 0.285 117 G HA3 0.027 3.989 3.960 0.004 0.000 0.285 117 G C -1.919 173.242 174.900 0.434 0.000 1.303 117 G CA -0.918 44.320 45.100 0.231 0.000 0.970 117 G HN 0.000 nan 8.290 nan 0.000 0.490 118 D N 0.424 120.997 120.400 0.289 0.000 2.414 118 D HA 0.577 5.219 4.640 0.004 0.000 0.242 118 D C 0.994 177.506 176.300 0.354 0.000 1.129 118 D CA 2.417 56.526 54.000 0.182 0.000 0.885 118 D CB 0.828 41.629 40.800 0.002 0.000 1.198 118 D HN 1.917 nan 8.370 nan 0.000 0.437 119 G N 1.395 110.395 108.800 0.333 0.000 2.255 119 G HA2 0.107 4.070 3.960 0.004 0.000 0.216 119 G HA3 0.107 4.070 3.960 0.004 0.000 0.216 119 G C -0.832 174.223 174.900 0.259 0.000 1.307 119 G CA -0.205 45.028 45.100 0.222 0.000 1.162 119 G HN 0.966 nan 8.290 nan 0.000 0.494 120 I N -2.476 118.176 120.570 0.136 0.000 2.994 120 I HA 0.784 4.957 4.170 0.004 0.000 0.306 120 I C -0.725 175.424 176.117 0.053 0.000 1.195 120 I CA -1.605 59.740 61.300 0.075 0.000 1.001 120 I CB 2.139 40.148 38.000 0.016 0.000 1.244 120 I HN 0.468 nan 8.210 nan 0.000 0.437 121 I N 3.001 123.560 120.570 -0.018 0.000 2.325 121 I HA 0.384 4.556 4.170 0.004 0.000 0.291 121 I C 0.996 177.097 176.117 -0.026 0.000 1.019 121 I CA 0.020 61.287 61.300 -0.054 0.000 1.302 121 I CB 0.635 38.568 38.000 -0.111 0.000 1.401 121 I HN 0.848 nan 8.210 nan 0.000 0.485 122 G N 4.163 112.961 108.800 -0.003 0.000 2.483 122 G HA2 0.401 4.364 3.960 0.004 0.000 0.248 122 G HA3 0.401 4.364 3.960 0.004 0.000 0.248 122 G C 0.411 175.301 174.900 -0.018 0.000 1.248 122 G CA -0.196 44.898 45.100 -0.010 0.000 0.838 122 G HN 0.792 nan 8.290 nan 0.000 0.566 123 A N 1.525 124.261 122.820 -0.141 0.000 2.465 123 A HA 0.393 4.715 4.320 0.004 0.000 0.255 123 A C 1.452 178.921 177.584 -0.192 0.000 1.274 123 A CA -0.069 51.723 52.037 -0.408 0.000 0.920 123 A CB 0.019 18.736 19.000 -0.471 0.000 1.033 123 A HN 0.488 nan 8.150 nan 0.000 0.516 124 I N -0.889 119.675 120.570 -0.010 0.000 3.132 124 I HA 0.073 4.245 4.170 0.004 0.000 0.255 124 I C 0.474 176.665 176.117 0.123 0.000 1.118 124 I CA 0.508 61.837 61.300 0.048 0.000 1.463 124 I CB -0.948 37.060 38.000 0.013 0.000 1.356 124 I HN 0.292 nan 8.210 nan 0.000 0.463 125 N N 2.261 121.023 118.700 0.103 0.000 2.549 125 N HA 0.071 4.813 4.740 0.004 0.000 0.267 125 N C -1.411 174.210 175.510 0.185 0.000 1.182 125 N CA 0.203 53.315 53.050 0.104 0.000 1.019 125 N CB -0.522 37.997 38.487 0.054 0.000 1.380 125 N HN 0.086 nan 8.380 nan 0.000 0.505 126 F N 2.003 121.951 119.950 -0.003 0.000 2.672 126 F HA 0.395 4.926 4.527 0.007 0.000 0.311 126 F C -1.536 174.270 175.800 0.009 0.000 1.113 126 F CA -0.964 57.035 58.000 -0.002 0.000 0.996 126 F CB 1.131 40.129 39.000 -0.004 0.000 1.286 126 F HN 0.250 nan 8.300 nan 0.000 0.441 127 K N 5.820 125.742 120.400 -0.797 0.000 2.469 127 K HA 0.808 5.130 4.320 0.004 0.000 0.254 127 K C -2.572 173.543 176.600 -0.809 0.000 0.939 127 K CA -0.790 55.171 56.287 -0.544 0.000 0.812 127 K CB 2.435 34.782 32.500 -0.255 0.000 1.301 127 K HN 0.841 nan 8.250 nan 0.000 0.433 128 L N 3.093 124.092 121.223 -0.374 0.000 2.386 128 L HA 0.613 4.955 4.340 0.004 0.000 0.271 128 L C -1.869 174.936 176.870 -0.108 0.000 0.993 128 L CA -0.188 54.514 54.840 -0.231 0.000 0.819 128 L CB 1.656 43.705 42.059 -0.016 0.000 1.294 128 L HN 1.029 nan 8.230 nan 0.000 0.414 129 D N 3.584 123.933 120.400 -0.085 0.000 2.661 129 D HA 0.420 5.062 4.640 0.004 0.000 0.228 129 D C -1.582 174.705 176.300 -0.022 0.000 1.183 129 D CA -0.447 53.527 54.000 -0.043 0.000 0.844 129 D CB 2.470 43.247 40.800 -0.038 0.000 1.555 129 D HN 0.287 nan 8.370 nan 0.000 0.453 130 V N 1.282 121.192 119.914 -0.007 0.000 2.444 130 V HA 0.385 4.508 4.120 0.004 0.000 0.294 130 V C -0.241 175.864 176.094 0.019 0.000 1.022 130 V CA -0.735 61.573 62.300 0.013 0.000 0.850 130 V CB 1.526 33.357 31.823 0.014 0.000 0.992 130 V HN 0.412 nan 8.190 nan 0.000 0.426 131 K N 3.514 123.929 120.400 0.024 0.000 2.270 131 K HA 0.502 4.825 4.320 0.004 0.000 0.255 131 K C -0.578 176.039 176.600 0.029 0.000 0.936 131 K CA -0.805 55.495 56.287 0.023 0.000 0.809 131 K CB 2.725 35.234 32.500 0.015 0.000 1.131 131 K HN 0.621 nan 8.250 nan 0.000 0.427 132 K N 2.010 122.427 120.400 0.029 0.000 2.183 132 K HA 0.399 4.721 4.320 0.004 0.000 0.274 132 K C -0.429 176.184 176.600 0.022 0.000 1.009 132 K CA -0.562 55.742 56.287 0.029 0.000 0.888 132 K CB 0.816 33.335 32.500 0.031 0.000 1.078 132 K HN 0.451 nan 8.250 nan 0.000 0.459 133 V N 0.141 120.067 119.914 0.020 0.000 3.114 133 V HA 0.763 4.885 4.120 0.004 0.000 0.308 133 V C -0.535 175.567 176.094 0.014 0.000 1.168 133 V CA -1.282 61.027 62.300 0.015 0.000 1.015 133 V CB 1.300 33.130 31.823 0.012 0.000 1.050 133 V HN 0.876 nan 8.190 nan 0.000 0.433 134 A N 1.236 124.063 122.820 0.012 0.000 2.425 134 A HA 0.467 4.789 4.320 0.004 0.000 0.249 134 A C 0.053 177.642 177.584 0.009 0.000 1.084 134 A CA 0.151 52.194 52.037 0.010 0.000 0.781 134 A CB 0.120 19.126 19.000 0.009 0.000 1.019 134 A HN 1.038 nan 8.150 nan 0.000 0.490 135 D N 2.337 122.742 120.400 0.009 0.000 2.277 135 D HA 0.288 4.931 4.640 0.004 0.000 0.249 135 D C -1.538 174.765 176.300 0.006 0.000 1.134 135 D CA -1.789 52.216 54.000 0.007 0.000 0.863 135 D CB 1.284 42.089 40.800 0.007 0.000 1.143 135 D HN 0.139 nan 8.370 nan 0.000 0.458 136 P HA -0.136 nan 4.420 nan 0.000 0.216 136 P C 0.442 177.745 177.300 0.004 0.000 1.150 136 P CA 1.198 64.301 63.100 0.004 0.000 0.843 136 P CB 0.246 31.948 31.700 0.003 0.000 0.787 137 E N -1.029 119.174 120.200 0.004 0.000 2.502 137 E HA 0.292 4.645 4.350 0.004 0.000 0.194 137 E C 0.646 177.249 176.600 0.005 0.000 1.062 137 E CA 0.217 56.619 56.400 0.004 0.000 0.867 137 E CB -0.165 29.537 29.700 0.004 0.000 0.888 137 E HN 0.186 nan 8.360 nan 0.000 0.510 138 G N -0.169 108.634 108.800 0.006 0.000 2.697 138 G HA2 0.269 4.231 3.960 0.004 0.000 0.684 138 G HA3 0.269 4.231 3.960 0.004 0.000 0.684 138 G C 0.148 175.052 174.900 0.007 0.000 1.274 138 G CA -0.633 44.471 45.100 0.006 0.000 0.806 138 G HN 0.535 nan 8.290 nan 0.000 0.644 139 G N 0.767 109.573 108.800 0.008 0.000 2.527 139 G HA2 0.266 4.228 3.960 0.004 0.000 0.227 139 G HA3 0.266 4.228 3.960 0.004 0.000 0.227 139 G C -0.272 174.634 174.900 0.011 0.000 1.291 139 G CA 0.580 45.686 45.100 0.010 0.000 0.904 139 G HN 1.578 nan 8.290 nan 0.000 0.577 140 E N -0.033 120.175 120.200 0.013 0.000 2.288 140 E HA 0.670 5.022 4.350 0.004 0.000 0.268 140 E C -0.092 176.518 176.600 0.016 0.000 0.885 140 E CA -0.839 55.570 56.400 0.016 0.000 0.767 140 E CB 2.092 31.803 29.700 0.019 0.000 1.220 140 E HN 0.583 nan 8.360 nan 0.000 0.427 141 R N 0.614 121.125 120.500 0.017 0.000 2.803 141 R HA 0.724 5.067 4.340 0.004 0.000 0.276 141 R C -1.048 175.268 176.300 0.027 0.000 0.978 141 R CA -1.017 55.093 56.100 0.018 0.000 0.939 141 R CB 1.971 32.279 30.300 0.013 0.000 1.179 141 R HN 0.504 nan 8.270 nan 0.000 0.472 142 A N 1.745 124.586 122.820 0.035 0.000 2.292 142 A HA 0.528 4.851 4.320 0.004 0.000 0.319 142 A C -0.513 177.100 177.584 0.048 0.000 1.206 142 A CA -0.604 51.464 52.037 0.052 0.000 0.835 142 A CB 1.023 20.073 19.000 0.085 0.000 1.164 142 A HN 0.390 nan 8.150 nan 0.000 0.505 143 V N 4.196 124.135 119.914 0.042 0.000 2.334 143 V HA 0.400 4.522 4.120 0.004 0.000 0.281 143 V C -0.408 175.711 176.094 0.042 0.000 1.016 143 V CA -0.042 62.279 62.300 0.035 0.000 0.832 143 V CB 0.676 32.510 31.823 0.018 0.000 0.999 143 V HN 0.715 nan 8.190 nan 0.000 0.439 144 I N 3.809 124.414 120.570 0.058 0.000 2.418 144 I HA 0.442 4.614 4.170 0.004 0.000 0.287 144 I C 0.019 176.157 176.117 0.036 0.000 1.008 144 I CA -0.110 61.226 61.300 0.060 0.000 1.104 144 I CB 2.181 40.259 38.000 0.130 0.000 1.264 144 I HN 0.487 nan 8.210 nan 0.000 0.438 145 T N 7.327 121.879 114.554 -0.003 0.000 2.772 145 T HA 0.510 4.862 4.350 0.004 0.000 0.288 145 T C -0.144 174.508 174.700 -0.080 0.000 0.994 145 T CA -0.438 61.643 62.100 -0.032 0.000 0.951 145 T CB 0.622 69.461 68.868 -0.049 0.000 0.933 145 T HN 0.280 nan 8.240 nan 0.000 0.447 146 L N 3.793 124.993 121.223 -0.038 0.000 2.272 146 L HA 0.419 4.762 4.340 0.004 0.000 0.284 146 L C 0.028 176.824 176.870 -0.124 0.000 1.045 146 L CA -0.721 54.098 54.840 -0.035 0.000 0.842 146 L CB 0.543 42.732 42.059 0.217 0.000 1.224 146 L HN 0.526 nan 8.230 nan 0.000 0.430 147 D N 3.305 123.450 120.400 -0.425 0.000 2.460 147 D HA 0.492 5.135 4.640 0.004 0.000 0.232 147 D C -0.174 176.005 176.300 -0.202 0.000 1.079 147 D CA -0.129 53.719 54.000 -0.254 0.000 0.864 147 D CB 1.601 42.254 40.800 -0.244 0.000 1.048 147 D HN 0.558 nan 8.370 nan 0.000 0.523 148 G N 2.238 111.050 108.800 0.019 0.000 2.591 148 G HA2 0.414 4.377 3.960 0.004 0.000 0.306 148 G HA3 0.414 4.377 3.960 0.004 0.000 0.306 148 G C -0.710 174.226 174.900 0.060 0.000 1.334 148 G CA -0.860 44.333 45.100 0.155 0.000 0.981 148 G HN 0.311 nan 8.290 nan 0.000 0.491 149 K N 0.831 121.270 120.400 0.065 0.000 2.322 149 K HA 0.286 4.609 4.320 0.004 0.000 0.283 149 K C -0.546 176.072 176.600 0.029 0.000 1.042 149 K CA -0.584 55.731 56.287 0.046 0.000 0.958 149 K CB 0.355 32.877 32.500 0.037 0.000 0.984 149 K HN 0.453 nan 8.250 nan 0.000 0.473 150 Y N 5.463 125.699 120.300 -0.106 0.000 2.465 150 Y HA 0.255 4.807 4.550 0.003 0.000 0.331 150 Y C -1.018 174.858 175.900 -0.041 0.000 1.102 150 Y CA -0.341 57.665 58.100 -0.157 0.000 1.358 150 Y CB 0.367 38.721 38.460 -0.177 0.000 1.213 150 Y HN 0.426 nan 8.280 nan 0.000 0.525 151 L N 10.041 130.963 121.223 -0.502 0.000 2.318 151 L HA 0.396 4.738 4.340 0.004 0.000 0.277 151 L C -2.361 174.079 176.870 -0.716 0.000 1.008 151 L CA -2.190 52.354 54.840 -0.493 0.000 0.846 151 L CB 1.467 43.400 42.059 -0.211 0.000 1.220 151 L HN 0.541 nan 8.230 nan 0.000 0.423 152 P HA 0.107 nan 4.420 nan 0.000 0.271 152 P C -0.427 176.791 177.300 -0.136 0.000 1.218 152 P CA -0.129 62.702 63.100 -0.449 0.000 0.780 152 P CB 0.954 32.520 31.700 -0.223 0.000 0.901 153 T N 3.322 117.871 114.554 -0.009 0.000 2.749 153 T HA 0.374 4.726 4.350 0.004 0.000 0.287 153 T C -0.035 174.699 174.700 0.057 0.000 0.970 153 T CA -0.313 61.808 62.100 0.036 0.000 0.980 153 T CB 0.498 69.399 68.868 0.055 0.000 0.924 153 T HN 0.257 nan 8.240 nan 0.000 0.456 154 K N 2.973 123.414 120.400 0.069 0.000 2.375 154 K HA 0.600 4.923 4.320 0.004 0.000 0.249 154 K C -2.369 174.285 176.600 0.092 0.000 0.942 154 K CA -1.894 54.435 56.287 0.071 0.000 0.806 154 K CB 1.113 33.654 32.500 0.067 0.000 1.227 154 K HN 0.316 nan 8.250 nan 0.000 0.430 155 P HA 0.031 nan 4.420 nan 0.000 0.267 155 P C -1.020 176.332 177.300 0.087 0.000 1.201 155 P CA -0.030 63.064 63.100 -0.010 0.000 0.775 155 P CB 0.212 31.883 31.700 -0.049 0.000 0.854 156 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 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574