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 2wim_1_B DATA FIRST_RESID 19 DATA SEQUENCE ALLQVTISLS KVELSVGESK FFTcTAIGEP ESIDWYNPQG EKIISTQRVV DATA SEQUENCE VQKEGVRSRL TIYNANIEDA GIYRcQATDA KGQTQEATVV LEIYQKLTFR DATA SEQUENCE EVVSPQEFKQ GEDAEVVcRV SSSPAPAVSW LYHXXXXTTI SDNRFAMLAN DATA SEQUENCE NNLQILNINK SDEGIYRcEG RVEARGEIDF RDIIVIVNVP PAISMPQKSF DATA SEQUENCE NXXXXXGEEM TFScRASGSP EPAISWFRNG KLIEENEKYI LKGSNTELTV DATA SEQUENCE XXXXNSDGGP YVcRATNKAG EDEKQA 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.582 177.584 -0.003 0.000 1.274 19 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 19 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 20 L N -0.319 120.902 121.223 -0.004 0.000 3.086 20 L HA 0.446 4.802 4.340 0.026 0.000 0.274 20 L C 0.163 177.029 176.870 -0.007 0.000 1.184 20 L CA 0.255 55.092 54.840 -0.005 0.000 1.002 20 L CB -0.311 41.745 42.059 -0.005 0.000 1.383 20 L HN 0.830 nan 8.230 nan 0.000 0.582 21 L N 2.635 123.854 121.223 -0.006 0.000 3.086 21 L HA -0.243 4.113 4.340 0.026 0.000 0.560 21 L C 0.017 176.880 176.870 -0.012 0.000 1.001 21 L CA 0.923 55.757 54.840 -0.009 0.000 1.293 21 L CB -0.269 41.784 42.059 -0.010 0.000 1.368 21 L HN 0.716 nan 8.230 nan 0.000 0.663 22 Q N 3.190 122.983 119.800 -0.011 0.000 2.399 22 Q HA 0.914 5.270 4.340 0.026 0.000 0.276 22 Q C -1.161 174.828 176.000 -0.018 0.000 1.098 22 Q CA -1.237 54.558 55.803 -0.013 0.000 0.827 22 Q CB 2.709 31.442 28.738 -0.008 0.000 1.386 22 Q HN 0.383 nan 8.270 nan 0.000 0.443 23 V N 1.229 121.128 119.914 -0.025 0.000 2.604 23 V HA 0.690 4.826 4.120 0.026 0.000 0.305 23 V C -0.407 175.671 176.094 -0.028 0.000 1.043 23 V CA -0.326 61.951 62.300 -0.038 0.000 0.888 23 V CB 1.932 33.715 31.823 -0.066 0.000 0.995 23 V HN 1.025 nan 8.190 nan 0.000 0.429 24 T N 3.124 117.667 114.554 -0.018 0.000 2.909 24 T HA 0.752 5.118 4.350 0.026 0.000 0.299 24 T C -1.085 173.632 174.700 0.029 0.000 1.073 24 T CA -0.669 61.435 62.100 0.007 0.000 0.999 24 T CB 1.690 70.571 68.868 0.021 0.000 1.098 24 T HN 0.289 nan 8.240 nan 0.000 0.477 25 I N 2.624 123.231 120.570 0.061 0.000 2.648 25 I HA 0.332 4.517 4.170 0.026 0.000 0.304 25 I C 1.695 177.896 176.117 0.141 0.000 1.009 25 I CA -0.798 60.589 61.300 0.144 0.000 1.114 25 I CB 1.466 39.579 38.000 0.188 0.000 1.293 25 I HN 0.916 nan 8.210 nan 0.000 0.449 26 S N 4.194 120.003 115.700 0.182 0.000 2.359 26 S HA -0.095 4.391 4.470 0.026 0.000 0.223 26 S C 0.549 175.212 174.600 0.106 0.000 1.039 26 S CA 1.215 59.490 58.200 0.126 0.000 1.042 26 S CB -0.354 62.911 63.200 0.108 0.000 0.915 26 S HN 0.487 nan 8.310 nan 0.000 0.439 27 L N -0.082 121.238 121.223 0.163 0.000 2.333 27 L HA 0.523 4.879 4.340 0.026 0.000 0.263 27 L C 0.860 177.797 176.870 0.112 0.000 1.014 27 L CA -0.265 54.654 54.840 0.132 0.000 0.820 27 L CB 1.836 43.995 42.059 0.167 0.000 1.352 27 L HN 0.069 nan 8.230 nan 0.000 0.421 28 S N -0.886 114.857 115.700 0.071 0.000 2.520 28 S HA 0.317 4.802 4.470 0.026 0.000 0.219 28 S C 0.348 174.968 174.600 0.034 0.000 1.028 28 S CA -0.102 58.126 58.200 0.046 0.000 0.921 28 S CB 0.177 63.399 63.200 0.037 0.000 0.844 28 S HN 0.531 nan 8.310 nan 0.000 0.495 29 K N 1.739 122.166 120.400 0.044 0.000 2.739 29 K HA 0.422 4.758 4.320 0.026 0.000 0.288 29 K C -1.212 175.425 176.600 0.063 0.000 1.142 29 K CA -0.354 55.958 56.287 0.042 0.000 1.060 29 K CB 1.329 33.848 32.500 0.032 0.000 1.338 29 K HN 0.260 nan 8.250 nan 0.000 0.514 30 V N 0.436 120.404 119.914 0.089 0.000 2.667 30 V HA 0.731 4.867 4.120 0.026 0.000 0.308 30 V C -0.943 175.220 176.094 0.115 0.000 1.048 30 V CA -0.234 62.137 62.300 0.118 0.000 0.928 30 V CB 1.807 33.756 31.823 0.210 0.000 1.004 30 V HN 0.738 nan 8.190 nan 0.000 0.444 31 E N 5.456 125.731 120.200 0.124 0.000 2.346 31 E HA 0.469 4.834 4.350 0.026 0.000 0.239 31 E C -1.016 175.767 176.600 0.305 0.000 0.943 31 E CA -0.396 56.119 56.400 0.191 0.000 0.751 31 E CB 1.696 31.466 29.700 0.117 0.000 1.241 31 E HN 0.676 nan 8.360 nan 0.000 0.423 32 L N 1.865 123.210 121.223 0.204 0.000 2.399 32 L HA 0.354 4.710 4.340 0.026 0.000 0.266 32 L C 0.707 177.420 176.870 -0.262 0.000 1.114 32 L CA -0.627 54.245 54.840 0.054 0.000 0.804 32 L CB 1.094 43.150 42.059 -0.005 0.000 1.146 32 L HN 0.436 nan 8.230 nan 0.000 0.451 33 S N 0.466 115.819 115.700 -0.578 0.000 2.616 33 S HA 0.493 4.978 4.470 0.026 0.000 0.277 33 S C -0.129 174.231 174.600 -0.399 0.000 1.234 33 S CA -1.089 56.529 58.200 -0.970 0.000 1.028 33 S CB 1.509 64.176 63.200 -0.889 0.000 0.988 33 S HN 0.365 nan 8.310 nan 0.000 0.522 34 V N 0.523 120.248 119.914 -0.315 0.000 2.720 34 V HA 0.488 4.624 4.120 0.026 0.000 0.307 34 V C 1.599 177.627 176.094 -0.109 0.000 1.071 34 V CA 0.281 62.489 62.300 -0.153 0.000 1.199 34 V CB -0.920 30.841 31.823 -0.104 0.000 0.900 34 V HN 1.740 nan 8.190 nan 0.000 0.494 35 G N 2.240 111.003 108.800 -0.062 0.000 2.195 35 G HA2 -0.222 3.754 3.960 0.026 0.000 0.246 35 G HA3 -0.222 3.754 3.960 0.026 0.000 0.246 35 G C 0.095 174.982 174.900 -0.023 0.000 0.984 35 G CA 0.298 45.379 45.100 -0.033 0.000 0.633 35 G HN 1.322 nan 8.290 nan 0.000 0.525 36 E N 0.910 121.083 120.200 -0.045 0.000 2.216 36 E HA 0.740 5.106 4.350 0.026 0.000 0.279 36 E C 0.102 176.689 176.600 -0.023 0.000 0.997 36 E CA -0.321 56.060 56.400 -0.031 0.000 0.817 36 E CB 1.553 31.220 29.700 -0.055 0.000 1.096 36 E HN 0.106 nan 8.360 nan 0.000 0.393 37 S N 1.866 117.565 115.700 -0.001 0.000 2.686 37 S HA 0.567 5.052 4.470 0.026 0.000 0.270 37 S C -0.412 174.108 174.600 -0.133 0.000 1.194 37 S CA -0.676 57.500 58.200 -0.040 0.000 0.990 37 S CB 0.848 64.085 63.200 0.062 0.000 1.029 37 S HN 0.613 nan 8.310 nan 0.000 0.560 38 K N 0.018 120.269 120.400 -0.247 0.000 2.801 38 K HA 0.351 4.686 4.320 0.026 0.000 0.287 38 K C -2.116 174.140 176.600 -0.574 0.000 1.084 38 K CA -0.466 55.573 56.287 -0.413 0.000 0.901 38 K CB 0.250 32.474 32.500 -0.458 0.000 1.405 38 K HN 0.526 nan 8.250 nan 0.000 0.378 39 F N 1.041 120.494 119.950 -0.830 0.000 2.603 39 F HA 0.887 5.433 4.527 0.032 0.000 0.317 39 F C -1.424 173.735 175.800 -1.068 0.000 1.066 39 F CA -1.026 56.481 58.000 -0.821 0.000 0.941 39 F CB 1.295 40.027 39.000 -0.445 0.000 1.291 39 F HN 0.205 nan 8.300 nan 0.000 0.472 40 F N -0.243 119.647 119.950 -0.099 0.000 2.569 40 F HA 0.637 5.175 4.527 0.018 0.000 0.312 40 F C -0.434 175.454 175.800 0.146 0.000 1.109 40 F CA -0.962 56.992 58.000 -0.076 0.000 0.919 40 F CB 2.476 41.386 39.000 -0.149 0.000 1.211 40 F HN 0.549 nan 8.300 nan 0.000 0.446 41 T N 1.338 116.118 114.554 0.376 0.000 2.824 41 T HA 0.444 4.810 4.350 0.026 0.000 0.280 41 T C -1.025 173.901 174.700 0.377 0.000 0.995 41 T CA -0.545 61.773 62.100 0.364 0.000 1.009 41 T CB 1.585 70.609 68.868 0.259 0.000 0.955 41 T HN 0.786 nan 8.240 nan 0.000 0.452 42 c N 3.153 121.972 118.600 0.365 0.000 2.456 42 c HA 0.779 5.365 4.570 0.026 0.000 0.325 42 c C -0.237 173.906 174.090 0.087 0.000 1.217 42 c CA -0.234 56.203 56.329 0.181 0.000 1.687 42 c CB 0.283 42.790 42.510 -0.005 0.000 2.270 42 c HN 0.959 nan 8.230 nan 0.000 0.499 43 T N 4.562 119.138 114.554 0.036 0.000 2.864 43 T HA 0.515 4.880 4.350 0.026 0.000 0.299 43 T C -0.044 174.652 174.700 -0.007 0.000 1.011 43 T CA -0.164 61.951 62.100 0.024 0.000 0.975 43 T CB 1.253 70.143 68.868 0.038 0.000 0.962 43 T HN 0.929 nan 8.240 nan 0.000 0.448 44 A N 3.668 126.478 122.820 -0.016 0.000 3.091 44 A HA 0.437 4.773 4.320 0.026 0.000 0.264 44 A C 0.617 178.195 177.584 -0.011 0.000 1.673 44 A CA -0.574 51.448 52.037 -0.025 0.000 1.362 44 A CB -1.085 17.895 19.000 -0.033 0.000 1.137 44 A HN 0.858 nan 8.150 nan 0.000 0.617 45 I N 1.524 122.090 120.570 -0.005 0.000 2.680 45 I HA 0.449 4.634 4.170 0.026 0.000 0.286 45 I C 0.626 176.741 176.117 -0.003 0.000 1.144 45 I CA 1.300 62.600 61.300 -0.000 0.000 1.370 45 I CB -0.663 37.340 38.000 0.003 0.000 1.420 45 I HN 0.677 nan 8.210 nan 0.000 0.540 46 G N 5.678 114.476 108.800 -0.002 0.000 2.441 46 G HA2 0.064 4.040 3.960 0.026 0.000 0.222 46 G HA3 0.064 4.040 3.960 0.026 0.000 0.222 46 G C -1.066 173.833 174.900 -0.002 0.000 1.254 46 G CA -0.535 44.564 45.100 -0.003 0.000 0.959 46 G HN 0.528 nan 8.290 nan 0.000 0.474 47 E N 1.690 121.888 120.200 -0.003 0.000 3.170 47 E HA 0.514 4.879 4.350 0.026 0.000 0.212 47 E C -2.252 174.346 176.600 -0.003 0.000 1.143 47 E CA -1.536 54.863 56.400 -0.001 0.000 1.139 47 E CB 0.780 30.479 29.700 -0.001 0.000 1.346 47 E HN 0.255 nan 8.360 nan 0.000 0.432 48 P HA 0.006 nan 4.420 nan 0.000 0.270 48 P C 0.145 177.444 177.300 -0.003 0.000 1.227 48 P CA 0.130 63.226 63.100 -0.006 0.000 0.788 48 P CB 0.916 32.611 31.700 -0.009 0.000 0.926 49 E N -0.517 119.682 120.200 -0.002 0.000 2.441 49 E HA 0.130 4.495 4.350 0.026 0.000 0.212 49 E C -0.481 176.120 176.600 0.003 0.000 0.840 49 E CA 0.128 56.529 56.400 0.001 0.000 1.143 49 E CB 0.544 30.245 29.700 0.003 0.000 1.153 49 E HN 0.427 nan 8.360 nan 0.000 0.539 50 S N -0.771 114.928 115.700 -0.001 0.000 2.565 50 S HA 0.549 5.034 4.470 0.026 0.000 0.274 50 S C -1.072 173.519 174.600 -0.016 0.000 1.144 50 S CA -1.026 57.173 58.200 -0.002 0.000 0.849 50 S CB 0.561 63.766 63.200 0.007 0.000 1.103 50 S HN 0.074 nan 8.310 nan 0.000 0.455 51 I N 1.584 122.137 120.570 -0.027 0.000 2.608 51 I HA 0.608 4.794 4.170 0.026 0.000 0.295 51 I C -1.221 174.844 176.117 -0.087 0.000 1.049 51 I CA -0.584 60.674 61.300 -0.071 0.000 1.063 51 I CB 2.147 40.101 38.000 -0.077 0.000 1.248 51 I HN 0.646 nan 8.210 nan 0.000 0.424 52 D N 4.027 124.325 120.400 -0.171 0.000 2.947 52 D HA 0.256 4.911 4.640 0.026 0.000 0.224 52 D C -1.588 174.447 176.300 -0.442 0.000 1.230 52 D CA -0.333 53.517 54.000 -0.250 0.000 0.871 52 D CB 2.383 43.028 40.800 -0.258 0.000 1.671 52 D HN 0.289 nan 8.370 nan 0.000 0.507 53 W N 1.042 122.114 121.300 -0.378 0.000 2.375 53 W HA 0.424 5.079 4.660 -0.007 0.000 0.336 53 W C -0.334 175.841 176.519 -0.573 0.000 1.160 53 W CA -0.347 56.829 57.345 -0.281 0.000 1.266 53 W CB 0.890 30.302 29.460 -0.079 0.000 1.195 53 W HN 0.231 nan 8.180 nan 0.000 0.599 54 Y N 2.343 122.855 120.300 0.355 0.000 2.406 54 Y HA 0.197 4.767 4.550 0.034 0.000 0.340 54 Y C 0.338 176.319 175.900 0.135 0.000 0.975 54 Y CA -1.559 56.651 58.100 0.182 0.000 1.056 54 Y CB 0.937 39.440 38.460 0.071 0.000 1.210 54 Y HN 0.387 nan 8.280 nan 0.000 0.448 55 N N 3.380 122.171 118.700 0.152 0.000 2.424 55 N HA 0.211 4.966 4.740 0.026 0.000 0.257 55 N C -2.173 173.124 175.510 -0.355 0.000 1.250 55 N CA -2.035 50.901 53.050 -0.190 0.000 0.946 55 N CB 0.357 38.811 38.487 -0.054 0.000 1.175 55 N HN 0.248 nan 8.380 nan 0.000 0.477 56 P HA -0.194 nan 4.420 nan 0.000 0.220 56 P C 0.591 177.781 177.300 -0.182 0.000 1.144 56 P CA 1.462 64.313 63.100 -0.414 0.000 0.800 56 P CB 0.266 31.731 31.700 -0.393 0.000 0.772 57 Q N -0.586 119.134 119.800 -0.133 0.000 1.994 57 Q HA 0.046 4.402 4.340 0.026 0.000 0.198 57 Q C 2.144 178.120 176.000 -0.040 0.000 0.976 57 Q CA 2.162 57.928 55.803 -0.061 0.000 0.828 57 Q CB -1.087 27.633 28.738 -0.030 0.000 0.894 57 Q HN 0.414 nan 8.270 nan 0.000 0.432 58 G N 0.320 109.114 108.800 -0.009 0.000 3.732 58 G HA2 -0.098 3.878 3.960 0.026 0.000 0.220 58 G HA3 -0.098 3.878 3.960 0.026 0.000 0.220 58 G C -0.472 174.473 174.900 0.074 0.000 0.903 58 G CA -0.061 45.037 45.100 -0.003 0.000 0.896 58 G HN 0.330 nan 8.290 nan 0.000 0.685 59 E N 1.139 121.417 120.200 0.129 0.000 2.319 59 E HA 0.493 4.859 4.350 0.026 0.000 0.268 59 E C -0.107 176.701 176.600 0.347 0.000 1.050 59 E CA -0.851 55.668 56.400 0.199 0.000 0.878 59 E CB 1.636 31.402 29.700 0.110 0.000 1.066 59 E HN 0.162 nan 8.360 nan 0.000 0.406 60 K N 2.642 123.256 120.400 0.357 0.000 2.447 60 K HA 0.036 4.372 4.320 0.026 0.000 0.281 60 K C -0.558 176.060 176.600 0.030 0.000 1.031 60 K CA -0.390 55.928 56.287 0.052 0.000 1.019 60 K CB 0.206 32.726 32.500 0.034 0.000 0.918 60 K HN 0.432 nan 8.250 nan 0.000 0.476 61 I N 6.123 126.696 120.570 0.005 0.000 2.587 61 I HA 0.003 4.189 4.170 0.026 0.000 0.284 61 I C 0.311 176.447 176.117 0.033 0.000 1.134 61 I CA 0.559 61.892 61.300 0.054 0.000 1.410 61 I CB 0.333 38.387 38.000 0.090 0.000 1.392 61 I HN 0.440 nan 8.210 nan 0.000 0.545 62 I N 6.450 127.042 120.570 0.037 0.000 2.330 62 I HA 0.137 4.323 4.170 0.026 0.000 0.286 62 I C 0.364 176.500 176.117 0.031 0.000 1.025 62 I CA -0.616 60.703 61.300 0.031 0.000 1.197 62 I CB 1.083 39.102 38.000 0.031 0.000 1.358 62 I HN 0.663 nan 8.210 nan 0.000 0.467 63 S N 3.697 119.413 115.700 0.027 0.000 2.737 63 S HA -0.048 4.438 4.470 0.026 0.000 0.315 63 S C 0.497 175.113 174.600 0.027 0.000 1.236 63 S CA -0.038 58.175 58.200 0.022 0.000 1.093 63 S CB 0.731 63.941 63.200 0.017 0.000 0.832 63 S HN 0.752 nan 8.310 nan 0.000 0.507 64 T N 2.469 117.042 114.554 0.032 0.000 5.079 64 T HA 0.133 4.498 4.350 0.026 0.000 0.289 64 T C 1.485 176.209 174.700 0.040 0.000 0.923 64 T CA 0.628 62.748 62.100 0.034 0.000 1.458 64 T CB -0.026 68.864 68.868 0.037 0.000 1.841 64 T HN 0.842 nan 8.240 nan 0.000 0.357 65 Q N -0.545 119.285 119.800 0.050 0.000 2.532 65 Q HA 0.269 4.624 4.340 0.026 0.000 0.247 65 Q C 2.362 178.446 176.000 0.141 0.000 0.872 65 Q CA -0.016 55.826 55.803 0.066 0.000 0.963 65 Q CB -0.325 28.427 28.738 0.023 0.000 1.159 65 Q HN 0.520 nan 8.270 nan 0.000 0.598 66 R N 1.105 121.681 120.500 0.126 0.000 2.090 66 R HA 0.093 4.448 4.340 0.026 0.000 0.228 66 R C -0.030 176.370 176.300 0.166 0.000 1.110 66 R CA 0.775 56.997 56.100 0.203 0.000 0.973 66 R CB 0.452 30.824 30.300 0.120 0.000 0.869 66 R HN 0.017 nan 8.270 nan 0.000 0.440 67 V N 2.665 122.626 119.914 0.079 0.000 2.311 67 V HA 0.248 4.384 4.120 0.026 0.000 0.275 67 V C -0.553 175.539 176.094 -0.003 0.000 1.022 67 V CA -0.560 61.747 62.300 0.011 0.000 0.830 67 V CB 1.481 33.316 31.823 0.020 0.000 1.012 67 V HN -0.062 nan 8.190 nan 0.000 0.452 68 V N 5.280 125.167 119.914 -0.046 0.000 2.547 68 V HA 0.608 4.743 4.120 0.026 0.000 0.299 68 V C -0.143 175.902 176.094 -0.081 0.000 1.040 68 V CA -0.800 61.480 62.300 -0.034 0.000 0.913 68 V CB 2.006 33.826 31.823 -0.006 0.000 0.992 68 V HN 0.549 nan 8.190 nan 0.000 0.449 69 V N 4.901 124.793 119.914 -0.038 0.000 2.409 69 V HA 0.572 4.707 4.120 0.026 0.000 0.290 69 V C -0.734 175.376 176.094 0.027 0.000 1.017 69 V CA -0.200 62.089 62.300 -0.019 0.000 0.841 69 V CB 1.649 33.492 31.823 0.033 0.000 1.003 69 V HN 1.043 nan 8.190 nan 0.000 0.426 70 Q N 5.626 125.442 119.800 0.028 0.000 2.347 70 Q HA 0.507 4.862 4.340 0.026 0.000 0.262 70 Q C -0.690 175.349 176.000 0.064 0.000 0.980 70 Q CA -0.162 55.659 55.803 0.030 0.000 0.867 70 Q CB 2.106 30.841 28.738 -0.005 0.000 1.242 70 Q HN 0.711 nan 8.270 nan 0.000 0.453 71 K N 2.312 122.749 120.400 0.062 0.000 2.244 71 K HA 0.422 4.758 4.320 0.026 0.000 0.260 71 K C -1.206 175.420 176.600 0.043 0.000 0.951 71 K CA -0.426 55.903 56.287 0.070 0.000 0.826 71 K CB 1.117 33.658 32.500 0.069 0.000 1.108 71 K HN 0.684 nan 8.250 nan 0.000 0.433 72 E N 3.346 123.571 120.200 0.042 0.000 2.367 72 E HA 0.300 4.665 4.350 0.026 0.000 0.292 72 E C -0.121 176.495 176.600 0.026 0.000 0.900 72 E CA 0.137 56.553 56.400 0.028 0.000 0.807 72 E CB 0.900 30.613 29.700 0.020 0.000 1.337 72 E HN 0.887 nan 8.360 nan 0.000 0.394 73 G N 2.031 110.844 108.800 0.020 0.000 2.609 73 G HA2 -0.330 3.646 3.960 0.026 0.000 0.288 73 G HA3 -0.330 3.646 3.960 0.026 0.000 0.288 73 G C 0.488 175.398 174.900 0.017 0.000 1.211 73 G CA 0.185 45.296 45.100 0.017 0.000 0.963 73 G HN 0.848 nan 8.290 nan 0.000 0.541 74 V N 1.912 121.838 119.914 0.019 0.000 3.528 74 V HA 0.523 4.658 4.120 0.026 0.000 0.294 74 V C 1.080 177.189 176.094 0.024 0.000 1.404 74 V CA 0.945 63.255 62.300 0.015 0.000 1.065 74 V CB 0.138 31.968 31.823 0.012 0.000 0.904 74 V HN 0.526 nan 8.190 nan 0.000 0.435 75 R N 0.107 120.631 120.500 0.040 0.000 2.668 75 R HA 0.685 5.040 4.340 0.026 0.000 0.279 75 R C -0.547 175.808 176.300 0.092 0.000 0.976 75 R CA 0.095 56.235 56.100 0.067 0.000 0.978 75 R CB 1.877 32.221 30.300 0.073 0.000 1.133 75 R HN 0.172 nan 8.270 nan 0.000 0.484 76 S N 1.152 116.947 115.700 0.158 0.000 2.736 76 S HA 0.374 4.859 4.470 0.026 0.000 0.285 76 S C -1.275 173.572 174.600 0.412 0.000 1.163 76 S CA -0.793 57.560 58.200 0.256 0.000 1.025 76 S CB 0.622 63.977 63.200 0.259 0.000 1.030 76 S HN 0.497 nan 8.310 nan 0.000 0.486 77 R N 3.513 124.168 120.500 0.258 0.000 2.428 77 R HA 0.595 4.951 4.340 0.026 0.000 0.294 77 R C -1.455 174.865 176.300 0.034 0.000 1.000 77 R CA -0.652 55.563 56.100 0.192 0.000 0.960 77 R CB 1.064 31.408 30.300 0.072 0.000 1.076 77 R HN 0.602 nan 8.270 nan 0.000 0.475 78 L N 3.083 124.234 121.223 -0.120 0.000 2.342 78 L HA 0.383 4.738 4.340 0.026 0.000 0.276 78 L C -1.232 175.512 176.870 -0.210 0.000 0.997 78 L CA 0.009 54.611 54.840 -0.396 0.000 0.838 78 L CB 2.111 43.498 42.059 -1.121 0.000 1.224 78 L HN 0.562 nan 8.230 nan 0.000 0.416 79 T N 6.200 120.621 114.554 -0.221 0.000 2.779 79 T HA 0.621 4.986 4.350 0.026 0.000 0.280 79 T C -0.226 174.256 174.700 -0.363 0.000 0.987 79 T CA -0.119 61.804 62.100 -0.295 0.000 0.966 79 T CB 0.995 69.638 68.868 -0.376 0.000 0.933 79 T HN 0.386 nan 8.240 nan 0.000 0.442 80 I N 3.363 123.700 120.570 -0.387 0.000 2.410 80 I HA 0.343 4.528 4.170 0.026 0.000 0.286 80 I C -1.027 174.908 176.117 -0.303 0.000 1.009 80 I CA -0.967 60.173 61.300 -0.266 0.000 1.111 80 I CB 1.248 39.166 38.000 -0.135 0.000 1.262 80 I HN 0.564 nan 8.210 nan 0.000 0.443 81 Y N 4.533 124.814 120.300 -0.031 0.000 2.313 81 Y HA 0.250 4.816 4.550 0.026 0.000 0.332 81 Y C 0.467 176.352 175.900 -0.025 0.000 1.071 81 Y CA -0.799 57.283 58.100 -0.030 0.000 1.169 81 Y CB 0.620 39.063 38.460 -0.028 0.000 1.192 81 Y HN 0.547 nan 8.280 nan 0.000 0.487 82 N N 0.770 119.552 118.700 0.138 0.000 2.584 82 N HA -0.162 4.593 4.740 0.026 0.000 0.291 82 N C -0.742 174.787 175.510 0.032 0.000 1.203 82 N CA 0.624 53.710 53.050 0.060 0.000 0.735 82 N CB -0.549 37.971 38.487 0.054 0.000 0.936 82 N HN 0.776 nan 8.380 nan 0.000 0.549 83 A N 1.495 124.318 122.820 0.004 0.000 2.511 83 A HA 0.406 4.741 4.320 0.026 0.000 0.242 83 A C 0.843 178.427 177.584 -0.001 0.000 1.069 83 A CA 0.079 52.118 52.037 0.005 0.000 0.763 83 A CB 0.211 19.208 19.000 -0.006 0.000 1.001 83 A HN 0.747 nan 8.150 nan 0.000 0.498 84 N N 0.446 119.157 118.700 0.019 0.000 2.457 84 N HA 0.384 5.140 4.740 0.026 0.000 0.290 84 N C 0.209 175.735 175.510 0.026 0.000 1.232 84 N CA -0.838 52.221 53.050 0.014 0.000 0.852 84 N CB 0.551 39.050 38.487 0.021 0.000 1.313 84 N HN 0.312 nan 8.380 nan 0.000 0.522 85 I N -0.118 120.464 120.570 0.021 0.000 2.700 85 I HA -0.118 4.068 4.170 0.026 0.000 0.261 85 I C 1.305 177.446 176.117 0.040 0.000 1.219 85 I CA 1.186 62.504 61.300 0.031 0.000 1.463 85 I CB -0.805 37.210 38.000 0.024 0.000 1.092 85 I HN 0.859 nan 8.210 nan 0.000 0.452 86 E N -1.269 118.955 120.200 0.039 0.000 2.416 86 E HA -0.076 4.290 4.350 0.026 0.000 0.189 86 E C 0.349 176.986 176.600 0.062 0.000 1.091 86 E CA 0.345 56.769 56.400 0.040 0.000 0.889 86 E CB -0.250 29.469 29.700 0.032 0.000 1.015 86 E HN 0.441 nan 8.360 nan 0.000 0.479 87 D N 0.711 121.166 120.400 0.091 0.000 2.474 87 D HA 0.161 4.816 4.640 0.026 0.000 0.213 87 D C 0.262 176.691 176.300 0.216 0.000 1.120 87 D CA 0.022 54.126 54.000 0.173 0.000 0.836 87 D CB 0.783 41.679 40.800 0.160 0.000 1.019 87 D HN 0.302 nan 8.370 nan 0.000 0.507 88 A N 0.705 123.601 122.820 0.127 0.000 2.498 88 A HA 0.544 4.880 4.320 0.026 0.000 0.239 88 A C 0.962 178.596 177.584 0.083 0.000 1.068 88 A CA 0.926 53.036 52.037 0.121 0.000 0.766 88 A CB 0.234 19.282 19.000 0.080 0.000 1.003 88 A HN 0.259 nan 8.150 nan 0.000 0.497 89 G N 0.125 108.985 108.800 0.100 0.000 2.351 89 G HA2 0.250 4.225 3.960 0.026 0.000 0.353 89 G HA3 0.250 4.225 3.960 0.026 0.000 0.353 89 G C -0.765 174.151 174.900 0.027 0.000 1.358 89 G CA -0.725 44.377 45.100 0.003 0.000 0.995 89 G HN 0.893 nan 8.290 nan 0.000 0.611 90 I N 1.353 121.900 120.570 -0.038 0.000 2.436 90 I HA 0.267 4.452 4.170 0.026 0.000 0.289 90 I C -0.121 175.971 176.117 -0.040 0.000 1.083 90 I CA -0.217 61.094 61.300 0.019 0.000 1.372 90 I CB 0.157 38.159 38.000 0.004 0.000 1.408 90 I HN 0.343 nan 8.210 nan 0.000 0.516 91 Y N 6.047 126.371 120.300 0.040 0.000 2.403 91 Y HA 0.564 5.130 4.550 0.027 0.000 0.323 91 Y C 0.309 176.337 175.900 0.213 0.000 1.226 91 Y CA -0.658 57.532 58.100 0.151 0.000 1.235 91 Y CB 1.072 39.597 38.460 0.108 0.000 1.248 91 Y HN 0.413 nan 8.280 nan 0.000 0.489 92 R N 0.838 121.593 120.500 0.426 0.000 2.538 92 R HA 0.487 4.843 4.340 0.026 0.000 0.292 92 R C -1.741 174.530 176.300 -0.049 0.000 1.008 92 R CA -0.535 55.676 56.100 0.185 0.000 0.896 92 R CB 1.683 32.094 30.300 0.186 0.000 1.187 92 R HN 0.773 nan 8.270 nan 0.000 0.440 93 c N 3.193 121.519 118.600 -0.456 0.000 2.295 93 c HA 0.451 5.037 4.570 0.026 0.000 0.331 93 c C -0.418 173.485 174.090 -0.312 0.000 1.280 93 c CA -0.179 55.673 56.329 -0.795 0.000 1.746 93 c CB 0.836 42.641 42.510 -1.175 0.000 2.328 93 c HN 0.831 nan 8.230 nan 0.000 0.521 94 Q N 3.736 123.420 119.800 -0.192 0.000 2.310 94 Q HA 0.682 5.037 4.340 0.026 0.000 0.270 94 Q C -0.948 175.019 176.000 -0.056 0.000 1.025 94 Q CA -0.259 55.520 55.803 -0.040 0.000 0.772 94 Q CB 1.768 30.594 28.738 0.146 0.000 1.253 94 Q HN 0.951 nan 8.270 nan 0.000 0.450 95 A N 2.512 125.300 122.820 -0.055 0.000 2.288 95 A HA 0.693 5.029 4.320 0.026 0.000 0.320 95 A C -0.431 177.142 177.584 -0.018 0.000 1.217 95 A CA -0.450 51.562 52.037 -0.042 0.000 0.840 95 A CB 1.076 20.045 19.000 -0.050 0.000 1.179 95 A HN 0.691 nan 8.150 nan 0.000 0.504 96 T N 0.119 114.668 114.554 -0.007 0.000 2.823 96 T HA 0.661 5.026 4.350 0.026 0.000 0.279 96 T C -0.707 173.991 174.700 -0.003 0.000 0.998 96 T CA -0.581 61.518 62.100 -0.001 0.000 0.994 96 T CB 1.343 70.217 68.868 0.009 0.000 0.960 96 T HN 0.701 nan 8.240 nan 0.000 0.448 97 D N 1.929 122.327 120.400 -0.003 0.000 2.414 97 D HA 0.617 5.273 4.640 0.026 0.000 0.241 97 D C 0.223 176.522 176.300 -0.001 0.000 1.008 97 D CA -0.966 53.033 54.000 -0.003 0.000 1.001 97 D CB 0.968 41.766 40.800 -0.004 0.000 1.277 97 D HN 0.836 nan 8.370 nan 0.000 0.538 98 A N 0.448 123.268 122.820 -0.000 0.000 2.492 98 A HA 0.335 4.670 4.320 0.026 0.000 0.236 98 A C 1.288 178.872 177.584 -0.001 0.000 1.078 98 A CA 0.793 52.830 52.037 0.001 0.000 0.773 98 A CB -0.024 18.977 19.000 0.001 0.000 1.023 98 A HN 0.940 nan 8.150 nan 0.000 0.504 99 K N -0.594 119.806 120.400 -0.000 0.000 3.316 99 K HA -0.247 4.088 4.320 0.026 0.000 0.330 99 K C 1.024 177.623 176.600 -0.002 0.000 0.731 99 K CA 2.763 59.049 56.287 -0.001 0.000 1.453 99 K CB -1.829 30.670 32.500 -0.002 0.000 1.256 99 K HN 2.720 nan 8.250 nan 0.000 0.470 100 G N 0.668 109.466 108.800 -0.002 0.000 2.352 100 G HA2 -0.276 3.699 3.960 0.026 0.000 0.204 100 G HA3 -0.276 3.699 3.960 0.026 0.000 0.204 100 G C -0.141 174.756 174.900 -0.004 0.000 1.004 100 G CA 0.694 45.793 45.100 -0.002 0.000 0.648 100 G HN 0.565 nan 8.290 nan 0.000 0.491 101 Q N 2.151 121.947 119.800 -0.005 0.000 2.398 101 Q HA 0.333 4.689 4.340 0.026 0.000 0.329 101 Q C 0.031 176.026 176.000 -0.009 0.000 1.079 101 Q CA 1.410 57.209 55.803 -0.008 0.000 1.041 101 Q CB 0.075 28.808 28.738 -0.008 0.000 1.084 101 Q HN 0.639 nan 8.270 nan 0.000 0.386 102 T N 1.733 116.280 114.554 -0.011 0.000 2.840 102 T HA 0.478 4.843 4.350 0.026 0.000 0.287 102 T C -0.814 173.874 174.700 -0.019 0.000 0.991 102 T CA -0.979 61.113 62.100 -0.013 0.000 0.964 102 T CB 1.953 70.814 68.868 -0.011 0.000 0.954 102 T HN 0.529 nan 8.240 nan 0.000 0.438 103 Q N 1.722 121.509 119.800 -0.023 0.000 2.378 103 Q HA 0.733 5.088 4.340 0.026 0.000 0.276 103 Q C -0.660 175.316 176.000 -0.039 0.000 1.083 103 Q CA -0.617 55.170 55.803 -0.028 0.000 0.856 103 Q CB 1.800 30.522 28.738 -0.026 0.000 1.383 103 Q HN 0.979 nan 8.270 nan 0.000 0.458 104 E N -0.302 119.873 120.200 -0.043 0.000 2.447 104 E HA 0.893 5.258 4.350 0.026 0.000 0.279 104 E C -1.801 174.764 176.600 -0.058 0.000 1.053 104 E CA -1.211 55.154 56.400 -0.059 0.000 0.840 104 E CB 0.924 30.597 29.700 -0.045 0.000 1.409 104 E HN 0.619 nan 8.360 nan 0.000 0.461 105 A N 0.219 122.993 122.820 -0.076 0.000 2.609 105 A HA 0.819 5.155 4.320 0.026 0.000 0.291 105 A C -0.972 176.590 177.584 -0.037 0.000 1.096 105 A CA -0.187 51.819 52.037 -0.051 0.000 0.684 105 A CB 1.803 20.772 19.000 -0.051 0.000 1.282 105 A HN 0.929 nan 8.150 nan 0.000 0.412 106 T N -2.065 112.493 114.554 0.006 0.000 2.906 106 T HA 0.730 5.096 4.350 0.026 0.000 0.295 106 T C -1.149 173.589 174.700 0.063 0.000 1.061 106 T CA -0.660 61.469 62.100 0.047 0.000 1.000 106 T CB 1.327 70.218 68.868 0.039 0.000 1.103 106 T HN 1.927 nan 8.240 nan 0.000 0.486 107 V N 1.787 121.757 119.914 0.093 0.000 2.735 107 V HA 0.710 4.846 4.120 0.026 0.000 0.310 107 V C -1.149 174.971 176.094 0.042 0.000 1.061 107 V CA -0.747 61.568 62.300 0.024 0.000 0.913 107 V CB 2.043 33.796 31.823 -0.116 0.000 1.005 107 V HN 0.959 nan 8.190 nan 0.000 0.428 108 V N 7.619 127.549 119.914 0.026 0.000 2.318 108 V HA 0.396 4.532 4.120 0.026 0.000 0.271 108 V C -0.255 175.868 176.094 0.049 0.000 1.030 108 V CA -0.472 61.859 62.300 0.053 0.000 0.844 108 V CB 1.162 33.009 31.823 0.041 0.000 1.015 108 V HN 0.709 nan 8.190 nan 0.000 0.460 109 L N 5.842 127.119 121.223 0.090 0.000 2.265 109 L HA 0.564 4.920 4.340 0.026 0.000 0.289 109 L C -0.026 176.918 176.870 0.123 0.000 1.033 109 L CA 0.238 55.130 54.840 0.086 0.000 0.814 109 L CB 1.014 43.101 42.059 0.046 0.000 1.203 109 L HN 0.622 nan 8.230 nan 0.000 0.423 110 E N 5.254 125.524 120.200 0.116 0.000 2.133 110 E HA 0.404 4.769 4.350 0.026 0.000 0.274 110 E C -0.982 175.722 176.600 0.173 0.000 0.930 110 E CA -0.657 55.820 56.400 0.128 0.000 0.770 110 E CB 1.889 31.654 29.700 0.108 0.000 1.104 110 E HN 0.500 nan 8.360 nan 0.000 0.403 111 I N 3.770 124.427 120.570 0.145 0.000 2.428 111 I HA 0.265 4.451 4.170 0.026 0.000 0.296 111 I C -0.403 175.815 176.117 0.169 0.000 0.985 111 I CA -0.334 61.033 61.300 0.111 0.000 1.260 111 I CB 0.402 38.430 38.000 0.047 0.000 1.389 111 I HN 0.434 nan 8.210 nan 0.000 0.484 112 Y N 2.584 122.892 120.300 0.013 0.000 2.829 112 Y HA 0.632 5.197 4.550 0.025 0.000 0.322 112 Y C -1.216 174.682 175.900 -0.003 0.000 1.357 112 Y CA -1.235 56.867 58.100 0.004 0.000 1.081 112 Y CB 1.106 39.567 38.460 0.001 0.000 1.339 112 Y HN 0.504 nan 8.280 nan 0.000 0.469 113 Q N 2.645 122.501 119.800 0.093 0.000 2.320 113 Q HA 0.348 4.703 4.340 0.026 0.000 0.268 113 Q C -1.295 174.786 176.000 0.134 0.000 1.023 113 Q CA -0.896 54.888 55.803 -0.032 0.000 0.744 113 Q CB 1.447 30.179 28.738 -0.010 0.000 1.246 113 Q HN 0.825 nan 8.270 nan 0.000 0.462 114 K N 2.248 122.684 120.400 0.061 0.000 2.339 114 K HA 0.085 4.420 4.320 0.026 0.000 0.260 114 K C -0.013 176.604 176.600 0.029 0.000 0.989 114 K CA -0.359 56.029 56.287 0.168 0.000 0.888 114 K CB 0.320 32.877 32.500 0.095 0.000 0.983 114 K HN 0.496 nan 8.250 nan 0.000 0.515 115 L N 1.977 123.195 121.223 -0.009 0.000 2.628 115 L HA -0.030 4.325 4.340 0.026 0.000 0.274 115 L C 0.431 177.163 176.870 -0.230 0.000 1.209 115 L CA 0.323 55.066 54.840 -0.163 0.000 0.930 115 L CB -0.475 41.499 42.059 -0.141 0.000 1.183 115 L HN 0.832 nan 8.230 nan 0.000 0.492 116 T N -0.018 114.319 114.554 -0.361 0.000 2.887 116 T HA 0.634 5.000 4.350 0.026 0.000 0.288 116 T C -0.603 173.798 174.700 -0.497 0.000 1.021 116 T CA -0.644 61.297 62.100 -0.266 0.000 1.000 116 T CB 1.392 70.189 68.868 -0.119 0.000 1.034 116 T HN 0.173 nan 8.240 nan 0.000 0.467 117 F N 1.519 121.464 119.950 -0.007 0.000 2.434 117 F HA 0.441 4.983 4.527 0.026 0.000 0.367 117 F C 0.919 176.725 175.800 0.011 0.000 1.093 117 F CA -1.138 56.863 58.000 0.002 0.000 1.085 117 F CB 1.278 40.273 39.000 -0.008 0.000 1.322 117 F HN 0.280 nan 8.300 nan 0.000 0.452 118 R N 3.204 123.782 120.500 0.130 0.000 2.399 118 R HA 0.052 4.408 4.340 0.026 0.000 0.324 118 R C 0.185 176.548 176.300 0.106 0.000 1.030 118 R CA 0.134 56.289 56.100 0.092 0.000 0.984 118 R CB 0.016 30.350 30.300 0.057 0.000 0.961 118 R HN 0.743 nan 8.270 nan 0.000 0.433 119 E N 0.009 120.262 120.200 0.088 0.000 2.452 119 E HA -0.214 4.152 4.350 0.026 0.000 0.155 119 E C 0.127 176.780 176.600 0.088 0.000 1.746 119 E CA 0.377 56.821 56.400 0.073 0.000 0.636 119 E CB -1.034 28.700 29.700 0.056 0.000 1.069 119 E HN 0.385 nan 8.360 nan 0.000 0.335 120 V N 1.332 121.301 119.914 0.092 0.000 2.637 120 V HA 0.210 4.345 4.120 0.026 0.000 0.296 120 V C 0.242 176.379 176.094 0.072 0.000 1.046 120 V CA -0.268 62.088 62.300 0.093 0.000 1.066 120 V CB 1.524 33.378 31.823 0.052 0.000 0.968 120 V HN 0.254 nan 8.190 nan 0.000 0.483 121 V N 6.589 126.557 119.914 0.090 0.000 2.334 121 V HA 0.584 4.719 4.120 0.026 0.000 0.281 121 V C 0.129 176.271 176.094 0.079 0.000 1.016 121 V CA 0.102 62.445 62.300 0.071 0.000 0.832 121 V CB 1.080 32.941 31.823 0.064 0.000 0.999 121 V HN 1.036 nan 8.190 nan 0.000 0.439 122 S N 5.434 121.168 115.700 0.057 0.000 2.548 122 S HA 0.784 5.270 4.470 0.026 0.000 0.276 122 S C -2.615 172.007 174.600 0.038 0.000 1.129 122 S CA -0.849 57.388 58.200 0.062 0.000 0.931 122 S CB 1.986 65.229 63.200 0.072 0.000 1.068 122 S HN 0.662 nan 8.310 nan 0.000 0.480 123 P HA 0.445 nan 4.420 nan 0.000 0.276 123 P C -1.159 176.153 177.300 0.021 0.000 1.261 123 P CA -0.598 62.531 63.100 0.049 0.000 0.800 123 P CB 0.409 32.133 31.700 0.040 0.000 1.066 124 Q N 0.355 120.180 119.800 0.041 0.000 2.309 124 Q HA 0.380 4.736 4.340 0.026 0.000 0.264 124 Q C -0.570 175.280 176.000 -0.249 0.000 1.008 124 Q CA -0.622 55.129 55.803 -0.086 0.000 0.853 124 Q CB 2.208 31.013 28.738 0.111 0.000 1.314 124 Q HN 0.418 nan 8.270 nan 0.000 0.448 125 E N 1.929 121.737 120.200 -0.654 0.000 2.227 125 E HA 0.586 4.952 4.350 0.026 0.000 0.268 125 E C -1.235 174.740 176.600 -1.042 0.000 0.907 125 E CA -0.545 55.532 56.400 -0.539 0.000 0.786 125 E CB 1.593 31.131 29.700 -0.269 0.000 1.191 125 E HN 0.334 nan 8.360 nan 0.000 0.411 126 F N 0.752 120.698 119.950 -0.007 0.000 2.605 126 F HA 0.252 4.794 4.527 0.026 0.000 0.320 126 F C -0.070 175.725 175.800 -0.010 0.000 1.159 126 F CA -1.100 56.890 58.000 -0.017 0.000 0.999 126 F CB 1.469 40.448 39.000 -0.035 0.000 1.258 126 F HN 0.190 nan 8.300 nan 0.000 0.464 127 K N 3.006 123.485 120.400 0.131 0.000 2.368 127 K HA 0.189 4.525 4.320 0.026 0.000 0.282 127 K C 0.160 176.807 176.600 0.078 0.000 1.035 127 K CA -0.352 55.982 56.287 0.079 0.000 0.973 127 K CB 0.879 33.405 32.500 0.042 0.000 0.957 127 K HN 0.820 nan 8.250 nan 0.000 0.474 128 Q N 2.972 122.807 119.800 0.059 0.000 2.352 128 Q HA -0.053 4.302 4.340 0.026 0.000 0.326 128 Q C 0.743 176.754 176.000 0.018 0.000 1.135 128 Q CA 1.905 57.730 55.803 0.037 0.000 1.000 128 Q CB 0.249 29.004 28.738 0.029 0.000 1.237 128 Q HN 0.942 nan 8.270 nan 0.000 0.409 129 G N 2.293 111.092 108.800 -0.003 0.000 2.956 129 G HA2 -0.336 3.640 3.960 0.026 0.000 0.210 129 G HA3 -0.336 3.640 3.960 0.026 0.000 0.210 129 G C -0.229 174.655 174.900 -0.025 0.000 1.316 129 G CA 0.154 45.245 45.100 -0.015 0.000 0.819 129 G HN 0.935 nan 8.290 nan 0.000 0.544 130 E N 1.714 121.910 120.200 -0.007 0.000 2.442 130 E HA 0.342 4.708 4.350 0.026 0.000 0.260 130 E C -1.004 175.566 176.600 -0.050 0.000 1.148 130 E CA 0.437 56.830 56.400 -0.011 0.000 0.976 130 E CB 0.367 30.084 29.700 0.028 0.000 0.967 130 E HN 0.233 nan 8.360 nan 0.000 0.454 131 D N 1.151 121.515 120.400 -0.059 0.000 2.563 131 D HA 0.274 4.930 4.640 0.026 0.000 0.222 131 D C -0.407 175.821 176.300 -0.120 0.000 1.145 131 D CA -0.058 53.879 54.000 -0.104 0.000 1.001 131 D CB 0.501 41.247 40.800 -0.090 0.000 1.049 131 D HN 0.565 nan 8.370 nan 0.000 0.515 132 A N 2.390 125.094 122.820 -0.194 0.000 2.351 132 A HA 0.427 4.762 4.320 0.026 0.000 0.257 132 A C 0.440 177.771 177.584 -0.420 0.000 1.087 132 A CA -0.522 51.336 52.037 -0.299 0.000 0.798 132 A CB 0.486 19.092 19.000 -0.655 0.000 1.033 132 A HN 0.484 nan 8.150 nan 0.000 0.488 133 E N 0.835 120.834 120.200 -0.335 0.000 2.241 133 E HA 0.510 4.876 4.350 0.026 0.000 0.263 133 E C -1.390 175.072 176.600 -0.229 0.000 0.882 133 E CA -0.892 55.332 56.400 -0.294 0.000 0.769 133 E CB 1.403 31.029 29.700 -0.123 0.000 1.185 133 E HN 0.289 nan 8.360 nan 0.000 0.415 134 V N 3.014 122.684 119.914 -0.406 0.000 2.479 134 V HA 0.079 4.215 4.120 0.026 0.000 0.281 134 V C 0.323 176.414 176.094 -0.004 0.000 1.031 134 V CA -0.697 61.484 62.300 -0.199 0.000 1.038 134 V CB 0.848 32.355 31.823 -0.526 0.000 0.981 134 V HN 0.580 nan 8.190 nan 0.000 0.478 135 V N 5.149 125.183 119.914 0.201 0.000 2.406 135 V HA 0.230 4.365 4.120 0.026 0.000 0.272 135 V C 0.171 176.483 176.094 0.362 0.000 1.043 135 V CA -0.105 62.341 62.300 0.244 0.000 0.915 135 V CB 1.217 33.151 31.823 0.186 0.000 0.988 135 V HN 1.080 nan 8.190 nan 0.000 0.466 136 c N 7.593 126.460 118.600 0.445 0.000 2.356 136 c HA 0.486 5.072 4.570 0.026 0.000 0.324 136 c C 0.586 174.853 174.090 0.295 0.000 1.167 136 c CA -0.926 55.646 56.329 0.404 0.000 1.420 136 c CB 0.232 42.992 42.510 0.418 0.000 2.036 136 c HN 0.923 nan 8.230 nan 0.000 0.435 137 R N 4.293 124.938 120.500 0.243 0.000 3.701 137 R HA 0.334 4.689 4.340 0.026 0.000 0.210 137 R C -0.223 176.139 176.300 0.105 0.000 1.598 137 R CA -0.042 56.154 56.100 0.160 0.000 1.427 137 R CB 0.634 31.011 30.300 0.128 0.000 1.339 137 R HN 0.573 nan 8.270 nan 0.000 0.720 138 V N 1.436 121.376 119.914 0.043 0.000 2.532 138 V HA 0.650 4.786 4.120 0.026 0.000 0.295 138 V C -0.575 175.412 176.094 -0.179 0.000 1.041 138 V CA -0.189 61.975 62.300 -0.226 0.000 0.926 138 V CB 1.876 33.523 31.823 -0.294 0.000 0.992 138 V HN 0.713 nan 8.190 nan 0.000 0.457 139 S N 3.967 119.514 115.700 -0.255 0.000 2.543 139 S HA 0.870 5.356 4.470 0.026 0.000 0.274 139 S C -0.826 173.688 174.600 -0.143 0.000 1.149 139 S CA -0.031 58.084 58.200 -0.140 0.000 0.866 139 S CB 1.718 64.874 63.200 -0.074 0.000 1.111 139 S HN 1.999 nan 8.310 nan 0.000 0.457 140 S N 0.320 115.974 115.700 -0.077 0.000 2.636 140 S HA 0.834 5.319 4.470 0.026 0.000 0.268 140 S C -1.170 173.433 174.600 0.006 0.000 1.159 140 S CA -0.353 57.828 58.200 -0.032 0.000 0.815 140 S CB 0.976 64.154 63.200 -0.037 0.000 1.130 140 S HN 2.122 nan 8.310 nan 0.000 0.471 141 S N 0.473 116.204 115.700 0.053 0.000 2.659 141 S HA 0.781 5.267 4.470 0.026 0.000 0.312 141 S C -3.165 171.463 174.600 0.046 0.000 1.114 141 S CA -1.190 57.043 58.200 0.054 0.000 1.063 141 S CB 0.789 64.036 63.200 0.079 0.000 0.996 141 S HN 0.595 nan 8.310 nan 0.000 0.478 142 P HA 0.381 nan 4.420 nan 0.000 0.274 142 P C -0.106 177.194 177.300 0.000 0.000 1.237 142 P CA -0.431 62.671 63.100 0.005 0.000 0.793 142 P CB 0.258 31.955 31.700 -0.006 0.000 0.977 143 A N 3.570 126.392 122.820 0.002 0.000 2.600 143 A HA 0.086 4.422 4.320 0.026 0.000 0.244 143 A C -1.680 175.899 177.584 -0.008 0.000 1.016 143 A CA -0.313 51.722 52.037 -0.003 0.000 0.778 143 A CB -1.534 17.470 19.000 0.005 0.000 0.920 143 A HN 0.429 nan 8.150 nan 0.000 0.513 144 P HA 0.366 nan 4.420 nan 0.000 0.274 144 P C -0.340 176.958 177.300 -0.003 0.000 1.231 144 P CA -0.037 63.050 63.100 -0.022 0.000 0.790 144 P CB 0.959 32.626 31.700 -0.056 0.000 0.951 145 A N 2.281 125.104 122.820 0.005 0.000 2.331 145 A HA 0.517 4.852 4.320 0.026 0.000 0.283 145 A C -0.228 177.369 177.584 0.022 0.000 1.142 145 A CA -0.417 51.632 52.037 0.019 0.000 0.812 145 A CB 0.233 19.246 19.000 0.020 0.000 1.074 145 A HN 0.355 nan 8.150 nan 0.000 0.497 146 V N 1.905 121.842 119.914 0.037 0.000 2.680 146 V HA 0.682 4.818 4.120 0.026 0.000 0.309 146 V C 0.178 176.295 176.094 0.038 0.000 1.052 146 V CA -0.379 61.934 62.300 0.022 0.000 0.908 146 V CB 2.034 33.880 31.823 0.038 0.000 1.001 146 V HN 0.958 nan 8.190 nan 0.000 0.431 147 S N 1.572 117.249 115.700 -0.038 0.000 2.599 147 S HA 0.738 5.224 4.470 0.026 0.000 0.287 147 S C -1.757 172.770 174.600 -0.122 0.000 1.105 147 S CA -0.602 57.609 58.200 0.018 0.000 0.899 147 S CB 1.806 65.024 63.200 0.029 0.000 1.100 147 S HN 0.622 nan 8.310 nan 0.000 0.482 148 W N 1.295 122.639 121.300 0.074 0.000 2.761 148 W HA 0.784 5.460 4.660 0.027 0.000 0.340 148 W C -1.169 175.377 176.519 0.046 0.000 1.072 148 W CA -0.532 56.868 57.345 0.092 0.000 1.215 148 W CB 1.045 30.587 29.460 0.137 0.000 1.420 148 W HN 0.364 nan 8.180 nan 0.000 0.519 149 L N 1.862 123.236 121.223 0.252 0.000 2.466 149 L HA 0.350 4.705 4.340 0.026 0.000 0.258 149 L C -0.414 176.465 176.870 0.016 0.000 0.973 149 L CA -0.723 54.168 54.840 0.084 0.000 0.826 149 L CB 1.928 43.970 42.059 -0.028 0.000 1.372 149 L HN 0.588 nan 8.230 nan 0.000 0.409 150 Y N 0.071 120.260 120.300 -0.186 0.000 2.609 150 Y HA 0.248 4.814 4.550 0.026 0.000 0.281 150 Y C 1.068 176.857 175.900 -0.185 0.000 1.132 150 Y CA 0.356 58.249 58.100 -0.345 0.000 1.264 150 Y CB 0.611 38.823 38.460 -0.414 0.000 1.325 150 Y HN 0.626 nan 8.280 nan 0.000 0.514 157 T N 1.048 115.609 114.554 0.012 0.000 2.865 157 T HA 0.804 5.169 4.350 0.026 0.000 0.302 157 T C -0.556 174.140 174.700 -0.006 0.000 1.078 157 T CA -0.180 61.933 62.100 0.022 0.000 0.942 157 T CB 0.359 69.245 68.868 0.030 0.000 1.387 157 T HN 0.235 nan 8.240 nan 0.000 0.557 158 I N 0.753 121.329 120.570 0.011 0.000 2.722 158 I HA 0.410 4.596 4.170 0.026 0.000 0.295 158 I C -0.032 176.097 176.117 0.020 0.000 1.161 158 I CA -0.190 61.078 61.300 -0.054 0.000 1.032 158 I CB 2.545 40.465 38.000 -0.133 0.000 1.244 158 I HN 0.703 nan 8.210 nan 0.000 0.421 159 S N 0.487 116.205 115.700 0.029 0.000 2.833 159 S HA 0.195 4.681 4.470 0.026 0.000 0.214 159 S C -0.132 174.523 174.600 0.091 0.000 0.767 159 S CA -0.710 57.533 58.200 0.072 0.000 1.230 159 S CB -0.525 62.707 63.200 0.054 0.000 1.344 159 S HN 0.455 nan 8.310 nan 0.000 0.541 160 D N 2.578 123.060 120.400 0.137 0.000 2.105 160 D HA 0.221 4.876 4.640 0.026 0.000 0.277 160 D C 1.230 177.610 176.300 0.133 0.000 1.144 160 D CA -0.099 53.990 54.000 0.150 0.000 1.004 160 D CB 0.142 41.074 40.800 0.221 0.000 1.150 160 D HN 0.284 nan 8.370 nan 0.000 0.494 161 N N -0.666 118.097 118.700 0.105 0.000 2.510 161 N HA -0.041 4.715 4.740 0.026 0.000 0.186 161 N C 1.209 176.692 175.510 -0.045 0.000 1.051 161 N CA 0.213 53.279 53.050 0.028 0.000 0.877 161 N CB 0.285 38.773 38.487 0.002 0.000 1.183 161 N HN 0.149 nan 8.380 nan 0.000 0.443 162 R N -0.034 120.384 120.500 -0.137 0.000 2.323 162 R HA 0.117 4.473 4.340 0.026 0.000 0.198 162 R C -0.543 175.318 176.300 -0.732 0.000 0.988 162 R CA 0.136 55.968 56.100 -0.446 0.000 1.041 162 R CB -1.105 28.839 30.300 -0.594 0.000 0.926 162 R HN 0.119 nan 8.270 nan 0.000 0.476 163 F N 0.247 120.167 119.950 -0.051 0.000 2.556 163 F HA 0.716 5.258 4.527 0.026 0.000 0.314 163 F C 0.096 175.866 175.800 -0.049 0.000 1.106 163 F CA -1.049 56.913 58.000 -0.065 0.000 0.911 163 F CB 2.126 41.102 39.000 -0.038 0.000 1.190 163 F HN 0.042 nan 8.300 nan 0.000 0.448 164 A N 3.240 126.115 122.820 0.091 0.000 2.587 164 A HA 0.826 5.161 4.320 0.026 0.000 0.293 164 A C -1.629 175.968 177.584 0.022 0.000 1.087 164 A CA -0.791 51.277 52.037 0.052 0.000 0.692 164 A CB 2.099 21.107 19.000 0.013 0.000 1.291 164 A HN 0.834 nan 8.150 nan 0.000 0.407 165 M N 2.475 122.108 119.600 0.055 0.000 2.149 165 M HA 0.484 4.980 4.480 0.026 0.000 0.342 165 M C -0.994 175.343 176.300 0.062 0.000 1.068 165 M CA -0.629 54.715 55.300 0.073 0.000 0.991 165 M CB 0.478 33.179 32.600 0.168 0.000 1.596 165 M HN 0.700 nan 8.290 nan 0.000 0.439 166 L N 3.231 124.483 121.223 0.048 0.000 2.473 166 L HA 0.108 4.463 4.340 0.026 0.000 0.265 166 L C 1.619 178.525 176.870 0.060 0.000 1.243 166 L CA -0.006 54.859 54.840 0.042 0.000 0.822 166 L CB 0.064 42.144 42.059 0.034 0.000 1.101 166 L HN 0.954 nan 8.230 nan 0.000 0.507 167 A N 1.467 124.315 122.820 0.046 0.000 1.986 167 A HA -0.183 4.152 4.320 0.026 0.000 0.220 167 A C 0.822 178.442 177.584 0.059 0.000 1.171 167 A CA 1.770 53.835 52.037 0.047 0.000 0.640 167 A CB -1.174 17.847 19.000 0.035 0.000 0.811 167 A HN 0.945 nan 8.150 nan 0.000 0.451 168 N N -1.734 117.006 118.700 0.068 0.000 2.476 168 N HA 0.291 5.047 4.740 0.026 0.000 0.276 168 N C 0.509 176.097 175.510 0.129 0.000 1.204 168 N CA -0.128 52.973 53.050 0.085 0.000 0.974 168 N CB 0.364 38.898 38.487 0.078 0.000 1.204 168 N HN 0.201 nan 8.380 nan 0.000 0.543 169 N N 0.339 119.130 118.700 0.153 0.000 2.122 169 N HA -0.324 4.432 4.740 0.026 0.000 0.199 169 N C -0.387 175.354 175.510 0.386 0.000 1.007 169 N CA 1.433 54.628 53.050 0.241 0.000 0.892 169 N CB -1.134 37.482 38.487 0.215 0.000 1.050 169 N HN 0.526 nan 8.380 nan 0.000 0.468 170 N N 0.675 119.554 118.700 0.299 0.000 2.167 170 N HA -0.054 4.702 4.740 0.026 0.000 0.258 170 N C -0.367 175.155 175.510 0.020 0.000 1.241 170 N CA 0.017 53.203 53.050 0.227 0.000 0.829 170 N CB 0.119 38.667 38.487 0.102 0.000 1.072 170 N HN 0.370 nan 8.380 nan 0.000 0.466 171 L N 1.338 122.300 121.223 -0.436 0.000 2.309 171 L HA 0.317 4.673 4.340 0.026 0.000 0.282 171 L C -0.104 176.473 176.870 -0.490 0.000 1.036 171 L CA -0.189 54.183 54.840 -0.780 0.000 0.806 171 L CB 1.165 42.061 42.059 -1.938 0.000 1.220 171 L HN 0.461 nan 8.230 nan 0.000 0.429 172 Q N 4.901 124.527 119.800 -0.290 0.000 2.333 172 Q HA 0.501 4.856 4.340 0.026 0.000 0.268 172 Q C -1.350 174.530 176.000 -0.200 0.000 1.007 172 Q CA -0.856 54.809 55.803 -0.230 0.000 0.810 172 Q CB 1.607 30.258 28.738 -0.145 0.000 1.264 172 Q HN 0.745 nan 8.270 nan 0.000 0.452 173 I N 1.191 121.593 120.570 -0.279 0.000 2.525 173 I HA 0.318 4.504 4.170 0.026 0.000 0.301 173 I C -0.043 175.884 176.117 -0.316 0.000 0.992 173 I CA -0.778 60.315 61.300 -0.346 0.000 1.162 173 I CB 0.650 38.457 38.000 -0.320 0.000 1.332 173 I HN 0.448 nan 8.210 nan 0.000 0.458 174 L N 2.661 123.677 121.223 -0.345 0.000 2.399 174 L HA 0.179 4.534 4.340 0.026 0.000 0.206 174 L C 0.722 177.473 176.870 -0.199 0.000 1.261 174 L CA 0.336 55.035 54.840 -0.236 0.000 2.863 174 L CB -0.934 40.993 42.059 -0.220 0.000 2.728 174 L HN 0.843 nan 8.230 nan 0.000 1.097 175 N N 0.373 118.973 118.700 -0.167 0.000 2.406 175 N HA 0.130 4.885 4.740 0.026 0.000 0.274 175 N C -0.472 174.963 175.510 -0.126 0.000 1.249 175 N CA -0.213 52.765 53.050 -0.120 0.000 0.951 175 N CB -0.199 38.233 38.487 -0.091 0.000 1.241 175 N HN 0.151 nan 8.380 nan 0.000 0.485 176 I N 1.206 121.711 120.570 -0.108 0.000 2.892 176 I HA 0.158 4.344 4.170 0.026 0.000 0.287 176 I C 0.702 176.800 176.117 -0.032 0.000 1.205 176 I CA -0.165 61.085 61.300 -0.083 0.000 1.409 176 I CB 0.301 38.261 38.000 -0.067 0.000 1.367 176 I HN 0.457 nan 8.210 nan 0.000 0.597 177 N N 2.036 120.734 118.700 -0.003 0.000 2.240 177 N HA 0.285 5.040 4.740 0.026 0.000 0.302 177 N C 0.470 176.012 175.510 0.052 0.000 1.106 177 N CA -0.686 52.375 53.050 0.018 0.000 0.778 177 N CB 1.638 40.132 38.487 0.012 0.000 1.431 177 N HN 0.392 nan 8.380 nan 0.000 0.479 178 K N 0.529 120.960 120.400 0.052 0.000 2.218 178 K HA -0.120 4.215 4.320 0.026 0.000 0.205 178 K C 1.284 177.937 176.600 0.089 0.000 1.046 178 K CA 1.546 57.875 56.287 0.070 0.000 0.933 178 K CB -0.425 32.109 32.500 0.055 0.000 0.728 178 K HN 0.726 nan 8.250 nan 0.000 0.454 179 S N 0.871 116.615 115.700 0.073 0.000 2.345 179 S HA -0.147 4.338 4.470 0.026 0.000 0.220 179 S C 1.485 176.151 174.600 0.111 0.000 1.031 179 S CA 1.291 59.537 58.200 0.076 0.000 0.996 179 S CB -0.457 62.767 63.200 0.040 0.000 0.882 179 S HN 0.199 nan 8.310 nan 0.000 0.445 180 D N 1.843 122.312 120.400 0.115 0.000 2.149 180 D HA -0.121 4.534 4.640 0.026 0.000 0.194 180 D C 0.894 177.418 176.300 0.373 0.000 1.001 180 D CA 1.103 55.217 54.000 0.190 0.000 0.849 180 D CB -0.852 40.063 40.800 0.191 0.000 0.939 180 D HN 0.717 nan 8.370 nan 0.000 0.449 181 E N 0.288 120.663 120.200 0.292 0.000 2.900 181 E HA 0.134 4.499 4.350 0.026 0.000 0.259 181 E C 0.446 177.294 176.600 0.414 0.000 0.918 181 E CA 0.585 57.178 56.400 0.321 0.000 0.960 181 E CB 0.078 29.901 29.700 0.204 0.000 0.908 181 E HN 0.269 nan 8.360 nan 0.000 0.511 182 G N 3.456 112.514 108.800 0.429 0.000 2.360 182 G HA2 0.155 4.131 3.960 0.026 0.000 0.276 182 G HA3 0.155 4.131 3.960 0.026 0.000 0.276 182 G C -1.491 173.493 174.900 0.140 0.000 1.256 182 G CA -0.552 44.666 45.100 0.196 0.000 0.890 182 G HN 0.621 nan 8.290 nan 0.000 0.486 183 I N -0.074 120.343 120.570 -0.255 0.000 2.460 183 I HA 0.761 4.946 4.170 0.026 0.000 0.298 183 I C -1.333 174.644 176.117 -0.234 0.000 0.989 183 I CA -1.147 60.101 61.300 -0.088 0.000 1.173 183 I CB 1.341 39.254 38.000 -0.144 0.000 1.338 183 I HN 0.468 nan 8.210 nan 0.000 0.456 184 Y N 5.920 126.256 120.300 0.060 0.000 2.391 184 Y HA 0.478 5.043 4.550 0.026 0.000 0.341 184 Y C -0.217 175.804 175.900 0.202 0.000 0.965 184 Y CA -0.762 57.469 58.100 0.219 0.000 1.067 184 Y CB 1.480 40.201 38.460 0.434 0.000 1.199 184 Y HN 0.460 nan 8.280 nan 0.000 0.450 185 R N 2.281 122.888 120.500 0.177 0.000 2.221 185 R HA 0.523 4.879 4.340 0.026 0.000 0.327 185 R C -1.096 175.011 176.300 -0.323 0.000 1.033 185 R CA -0.337 55.723 56.100 -0.066 0.000 0.887 185 R CB 0.502 30.667 30.300 -0.225 0.000 1.057 185 R HN 0.850 nan 8.270 nan 0.000 0.455 186 c N 5.283 123.530 118.600 -0.588 0.000 2.256 186 c HA 0.281 4.867 4.570 0.026 0.000 0.333 186 c C -0.135 173.773 174.090 -0.302 0.000 1.183 186 c CA -0.329 55.416 56.329 -0.973 0.000 1.692 186 c CB -0.462 41.522 42.510 -0.877 0.000 2.274 186 c HN 0.872 nan 8.230 nan 0.000 0.509 187 E N 4.198 124.251 120.200 -0.244 0.000 2.129 187 E HA 0.530 4.896 4.350 0.026 0.000 0.268 187 E C -0.148 176.474 176.600 0.037 0.000 0.900 187 E CA -0.274 56.132 56.400 0.010 0.000 0.755 187 E CB 1.336 31.027 29.700 -0.015 0.000 1.117 187 E HN 0.899 nan 8.360 nan 0.000 0.410 188 G N 4.107 112.987 108.800 0.133 0.000 2.437 188 G HA2 0.409 4.385 3.960 0.026 0.000 0.315 188 G HA3 0.409 4.385 3.960 0.026 0.000 0.315 188 G C -0.691 174.241 174.900 0.053 0.000 1.210 188 G CA -0.649 44.489 45.100 0.064 0.000 0.943 188 G HN 0.385 nan 8.290 nan 0.000 0.471 189 R N 1.151 121.668 120.500 0.029 0.000 2.393 189 R HA 0.473 4.828 4.340 0.026 0.000 0.310 189 R C -0.319 175.983 176.300 0.003 0.000 0.968 189 R CA -0.550 55.564 56.100 0.022 0.000 0.867 189 R CB 2.187 32.500 30.300 0.023 0.000 1.124 189 R HN 0.289 nan 8.270 nan 0.000 0.450 190 V N 3.886 123.796 119.914 -0.006 0.000 2.247 190 V HA 0.069 4.204 4.120 0.026 0.000 0.262 190 V C 1.303 177.379 176.094 -0.029 0.000 1.096 190 V CA -0.300 61.986 62.300 -0.023 0.000 0.895 190 V CB 0.940 32.741 31.823 -0.037 0.000 1.141 190 V HN 0.820 nan 8.190 nan 0.000 0.478 191 E N 3.219 123.408 120.200 -0.020 0.000 2.147 191 E HA -0.260 4.106 4.350 0.026 0.000 0.199 191 E C 1.920 178.502 176.600 -0.030 0.000 1.005 191 E CA 1.819 58.208 56.400 -0.017 0.000 0.810 191 E CB 0.227 29.921 29.700 -0.010 0.000 0.736 191 E HN 0.800 nan 8.360 nan 0.000 0.460 192 A N 2.027 124.821 122.820 -0.044 0.000 2.404 192 A HA -0.179 4.156 4.320 0.026 0.000 0.189 192 A C 0.849 178.391 177.584 -0.070 0.000 1.145 192 A CA 1.431 53.432 52.037 -0.059 0.000 0.839 192 A CB -0.904 18.048 19.000 -0.080 0.000 0.848 192 A HN 0.363 nan 8.150 nan 0.000 0.545 193 R N 0.569 121.002 120.500 -0.111 0.000 2.483 193 R HA 0.255 4.611 4.340 0.026 0.000 0.329 193 R C 0.655 176.914 176.300 -0.068 0.000 0.961 193 R CA 0.350 56.384 56.100 -0.109 0.000 1.041 193 R CB -0.843 29.343 30.300 -0.189 0.000 0.930 193 R HN 0.487 nan 8.270 nan 0.000 0.413 194 G N 3.274 112.049 108.800 -0.041 0.000 3.106 194 G HA2 -0.209 3.766 3.960 0.026 0.000 0.230 194 G HA3 -0.209 3.766 3.960 0.026 0.000 0.230 194 G C 0.140 175.034 174.900 -0.010 0.000 0.949 194 G CA -0.217 44.870 45.100 -0.020 0.000 1.827 194 G HN 0.801 nan 8.290 nan 0.000 0.573 195 E N 0.063 120.254 120.200 -0.016 0.000 2.313 195 E HA 0.503 4.869 4.350 0.026 0.000 0.276 195 E C -0.498 176.114 176.600 0.020 0.000 1.031 195 E CA -0.704 55.698 56.400 0.002 0.000 0.857 195 E CB 0.837 30.537 29.700 -0.001 0.000 1.040 195 E HN 0.244 nan 8.360 nan 0.000 0.408 196 I N 3.066 123.659 120.570 0.039 0.000 2.802 196 I HA 0.419 4.604 4.170 0.026 0.000 0.298 196 I C -1.753 174.413 176.117 0.081 0.000 1.176 196 I CA -0.588 60.752 61.300 0.068 0.000 1.025 196 I CB 2.087 40.135 38.000 0.079 0.000 1.243 196 I HN 0.639 nan 8.210 nan 0.000 0.424 197 D N 5.041 125.519 120.400 0.130 0.000 2.615 197 D HA 0.637 5.292 4.640 0.026 0.000 0.267 197 D C -1.683 174.752 176.300 0.226 0.000 1.236 197 D CA 0.062 54.121 54.000 0.098 0.000 0.839 197 D CB 2.346 43.267 40.800 0.201 0.000 1.380 197 D HN 0.374 nan 8.370 nan 0.000 0.433 198 F N -1.036 118.925 119.950 0.019 0.000 2.741 198 F HA 0.750 5.293 4.527 0.027 0.000 0.313 198 F C -1.517 173.973 175.800 -0.517 0.000 1.153 198 F CA -0.950 56.954 58.000 -0.161 0.000 0.931 198 F CB 1.049 39.973 39.000 -0.126 0.000 1.335 198 F HN 0.063 nan 8.300 nan 0.000 0.460 199 R N 0.893 121.297 120.500 -0.160 0.000 2.686 199 R HA 0.396 4.752 4.340 0.026 0.000 0.283 199 R C -1.940 174.358 176.300 -0.003 0.000 0.978 199 R CA -0.849 55.101 56.100 -0.251 0.000 0.897 199 R CB 1.980 31.949 30.300 -0.550 0.000 1.192 199 R HN 0.724 nan 8.270 nan 0.000 0.457 200 D N 3.140 123.565 120.400 0.042 0.000 2.427 200 D HA 0.368 5.024 4.640 0.026 0.000 0.226 200 D C 0.031 176.383 176.300 0.086 0.000 1.076 200 D CA -0.186 53.849 54.000 0.059 0.000 0.849 200 D CB 1.238 42.067 40.800 0.049 0.000 1.052 200 D HN 0.320 nan 8.370 nan 0.000 0.515 201 I N 2.663 123.339 120.570 0.176 0.000 2.321 201 I HA 0.258 4.444 4.170 0.026 0.000 0.291 201 I C 0.449 176.710 176.117 0.240 0.000 0.998 201 I CA -1.245 60.184 61.300 0.217 0.000 1.227 201 I CB 1.322 39.512 38.000 0.318 0.000 1.368 201 I HN 0.227 nan 8.210 nan 0.000 0.466 202 I N 7.798 128.471 120.570 0.171 0.000 2.416 202 I HA 0.334 4.520 4.170 0.026 0.000 0.288 202 I C -0.570 175.672 176.117 0.209 0.000 1.051 202 I CA 0.207 61.611 61.300 0.173 0.000 1.375 202 I CB 0.996 39.058 38.000 0.103 0.000 1.407 202 I HN 0.246 nan 8.210 nan 0.000 0.516 203 V N 8.341 128.417 119.914 0.269 0.000 2.384 203 V HA 0.427 4.563 4.120 0.026 0.000 0.287 203 V C 0.009 176.257 176.094 0.256 0.000 1.020 203 V CA -0.573 61.892 62.300 0.276 0.000 0.850 203 V CB 0.929 32.849 31.823 0.162 0.000 0.987 203 V HN 0.792 nan 8.190 nan 0.000 0.436 204 I N 3.704 124.410 120.570 0.227 0.000 2.359 204 I HA 0.689 4.874 4.170 0.026 0.000 0.294 204 I C -0.287 175.948 176.117 0.197 0.000 0.987 204 I CA -0.223 61.179 61.300 0.169 0.000 1.225 204 I CB 1.621 39.677 38.000 0.092 0.000 1.366 204 I HN 0.245 nan 8.210 nan 0.000 0.466 205 V N 6.119 126.130 119.914 0.163 0.000 2.465 205 V HA 0.403 4.538 4.120 0.026 0.000 0.279 205 V C -0.103 176.048 176.094 0.095 0.000 1.045 205 V CA -0.344 62.040 62.300 0.141 0.000 0.938 205 V CB 1.095 32.988 31.823 0.117 0.000 0.986 205 V HN 0.783 nan 8.190 nan 0.000 0.467 206 N N 3.270 122.019 118.700 0.081 0.000 2.392 206 N HA 0.532 5.288 4.740 0.026 0.000 0.283 206 N C -0.956 174.579 175.510 0.041 0.000 1.003 206 N CA -0.250 52.830 53.050 0.050 0.000 0.892 206 N CB 2.044 40.550 38.487 0.032 0.000 1.193 206 N HN 0.366 nan 8.380 nan 0.000 0.487 207 V N 4.256 124.190 119.914 0.032 0.000 2.409 207 V HA 0.456 4.592 4.120 0.026 0.000 0.291 207 V C -2.034 174.069 176.094 0.016 0.000 1.020 207 V CA -1.794 60.521 62.300 0.025 0.000 0.848 207 V CB 1.730 33.568 31.823 0.025 0.000 0.990 207 V HN 0.523 nan 8.190 nan 0.000 0.430 208 P HA 0.227 nan 4.420 nan 0.000 0.270 208 P C -2.748 174.552 177.300 0.001 0.000 1.223 208 P CA -1.634 61.469 63.100 0.005 0.000 0.785 208 P CB -0.196 31.505 31.700 0.003 0.000 0.923 209 P HA 0.124 nan 4.420 nan 0.000 0.265 209 P C -0.676 176.617 177.300 -0.012 0.000 1.193 209 P CA 0.628 63.722 63.100 -0.011 0.000 0.765 209 P CB 0.092 31.780 31.700 -0.020 0.000 0.823 210 A N 4.463 127.276 122.820 -0.011 0.000 2.522 210 A HA 0.448 4.784 4.320 0.026 0.000 0.285 210 A C -0.069 177.508 177.584 -0.012 0.000 1.198 210 A CA -0.672 51.359 52.037 -0.009 0.000 0.742 210 A CB 0.107 19.106 19.000 -0.001 0.000 1.176 210 A HN 0.427 nan 8.150 nan 0.000 0.444 211 I N 1.388 121.944 120.570 -0.023 0.000 2.754 211 I HA 0.139 4.324 4.170 0.026 0.000 0.285 211 I C 0.931 177.048 176.117 -0.001 0.000 1.166 211 I CA 0.337 61.620 61.300 -0.028 0.000 1.417 211 I CB 1.442 39.407 38.000 -0.058 0.000 1.382 211 I HN 0.550 nan 8.210 nan 0.000 0.588 212 S N 7.520 123.229 115.700 0.015 0.000 2.667 212 S HA 0.434 4.919 4.470 0.026 0.000 0.304 212 S C -0.444 174.200 174.600 0.074 0.000 1.135 212 S CA -0.846 57.378 58.200 0.039 0.000 1.125 212 S CB 0.321 63.545 63.200 0.040 0.000 0.996 212 S HN 0.429 nan 8.310 nan 0.000 0.474 213 M N 6.194 125.846 119.600 0.086 0.000 2.152 213 M HA 0.310 4.805 4.480 0.026 0.000 0.354 213 M C -1.806 174.570 176.300 0.126 0.000 1.173 213 M CA -2.026 53.362 55.300 0.147 0.000 1.110 213 M CB 0.604 33.303 32.600 0.165 0.000 1.366 213 M HN 0.413 nan 8.290 nan 0.000 0.415 214 P HA -0.145 nan 4.420 nan 0.000 0.208 214 P C 0.120 177.445 177.300 0.041 0.000 1.189 214 P CA 1.152 64.299 63.100 0.078 0.000 0.931 214 P CB 0.209 31.964 31.700 0.092 0.000 0.783 215 Q N -0.544 119.280 119.800 0.040 0.000 2.303 215 Q HA 0.217 4.573 4.340 0.026 0.000 0.257 215 Q C 0.385 176.395 176.000 0.016 0.000 0.941 215 Q CA 0.041 55.748 55.803 -0.161 0.000 0.931 215 Q CB 0.904 29.328 28.738 -0.525 0.000 1.215 215 Q HN -0.131 nan 8.270 nan 0.000 0.437 216 K N 1.078 121.492 120.400 0.023 0.000 2.358 216 K HA 0.348 4.683 4.320 0.026 0.000 0.200 216 K C -0.919 175.853 176.600 0.287 0.000 1.030 216 K CA 0.081 56.526 56.287 0.264 0.000 1.097 216 K CB 0.657 33.255 32.500 0.164 0.000 0.862 216 K HN 0.552 nan 8.250 nan 0.000 0.534 217 S N -0.143 115.546 115.700 -0.018 0.000 2.592 217 S HA 0.433 4.919 4.470 0.026 0.000 0.275 217 S C -1.395 173.032 174.600 -0.288 0.000 1.169 217 S CA -0.745 57.475 58.200 0.034 0.000 0.958 217 S CB 0.725 63.934 63.200 0.016 0.000 1.095 217 S HN 0.089 nan 8.310 nan 0.000 0.471 218 F N 2.704 122.648 119.950 -0.009 0.000 2.546 218 F HA 0.650 5.192 4.527 0.026 0.000 0.320 218 F C 0.489 176.282 175.800 -0.012 0.000 1.076 218 F CA -0.784 57.166 58.000 -0.083 0.000 0.928 218 F CB 1.723 40.587 39.000 -0.227 0.000 1.189 218 F HN 0.634 nan 8.300 nan 0.000 0.465 226 E N -0.162 120.036 120.200 -0.003 0.000 3.029 226 E HA 0.738 5.104 4.350 0.026 0.000 0.249 226 E C 0.600 177.189 176.600 -0.019 0.000 1.089 226 E CA -0.321 56.072 56.400 -0.011 0.000 1.089 226 E CB 1.118 30.813 29.700 -0.009 0.000 1.428 226 E HN 0.349 nan 8.360 nan 0.000 0.555 227 E N -1.006 119.172 120.200 -0.037 0.000 3.902 227 E HA 0.187 4.553 4.350 0.026 0.000 0.247 227 E C -0.371 176.167 176.600 -0.102 0.000 1.284 227 E CA -0.517 55.850 56.400 -0.055 0.000 1.773 227 E CB 0.367 30.034 29.700 -0.055 0.000 1.684 227 E HN 0.204 nan 8.360 nan 0.000 0.762 228 M N 1.711 121.224 119.600 -0.145 0.000 4.047 228 M HA -0.079 4.417 4.480 0.026 0.000 0.157 228 M C -1.196 174.877 176.300 -0.377 0.000 1.532 228 M CA 0.694 55.822 55.300 -0.288 0.000 1.097 228 M CB -1.279 31.123 32.600 -0.330 0.000 1.346 228 M HN 0.458 nan 8.290 nan 0.000 0.190 229 T N 4.854 119.144 114.554 -0.439 0.000 2.875 229 T HA 0.738 5.104 4.350 0.026 0.000 0.284 229 T C -0.545 173.808 174.700 -0.578 0.000 0.995 229 T CA -0.254 61.627 62.100 -0.365 0.000 1.060 229 T CB 0.931 69.684 68.868 -0.191 0.000 0.967 229 T HN 0.333 nan 8.240 nan 0.000 0.476 230 F N 2.872 122.566 119.950 -0.427 0.000 2.460 230 F HA 0.417 4.960 4.527 0.026 0.000 0.341 230 F C 0.384 176.149 175.800 -0.057 0.000 1.130 230 F CA -0.992 56.815 58.000 -0.321 0.000 0.962 230 F CB 1.396 40.072 39.000 -0.539 0.000 1.171 230 F HN 0.551 nan 8.300 nan 0.000 0.436 231 S N 2.899 118.861 115.700 0.437 0.000 2.442 231 S HA 0.626 5.112 4.470 0.026 0.000 0.297 231 S C -0.661 174.268 174.600 0.548 0.000 1.131 231 S CA -0.672 57.778 58.200 0.416 0.000 1.092 231 S CB 1.288 64.644 63.200 0.261 0.000 0.998 231 S HN 0.800 nan 8.310 nan 0.000 0.478 232 c N 5.929 124.847 118.600 0.530 0.000 2.789 232 c HA 0.693 5.278 4.570 0.026 0.000 0.367 232 c C -0.695 173.468 174.090 0.121 0.000 1.062 232 c CA -0.542 55.953 56.329 0.277 0.000 1.297 232 c CB -0.149 42.374 42.510 0.021 0.000 1.794 232 c HN 1.165 nan 8.230 nan 0.000 0.474 233 R N 4.480 125.030 120.500 0.084 0.000 2.534 233 R HA 0.855 5.211 4.340 0.026 0.000 0.301 233 R C -0.732 175.575 176.300 0.012 0.000 0.961 233 R CA -0.330 55.797 56.100 0.044 0.000 0.871 233 R CB 1.674 32.013 30.300 0.065 0.000 1.170 233 R HN 0.780 nan 8.270 nan 0.000 0.446 234 A N 2.422 125.235 122.820 -0.012 0.000 2.317 234 A HA 0.487 4.822 4.320 0.026 0.000 0.327 234 A C -0.443 177.140 177.584 -0.003 0.000 1.178 234 A CA -0.849 51.178 52.037 -0.017 0.000 0.817 234 A CB 1.413 20.389 19.000 -0.041 0.000 1.189 234 A HN 0.779 nan 8.150 nan 0.000 0.489 235 S N 1.022 116.723 115.700 0.003 0.000 2.448 235 S HA 0.612 5.098 4.470 0.026 0.000 0.279 235 S C 0.425 175.029 174.600 0.006 0.000 1.195 235 S CA 0.154 58.359 58.200 0.008 0.000 1.051 235 S CB 0.748 63.955 63.200 0.012 0.000 0.948 235 S HN 1.331 nan 8.310 nan 0.000 0.493 236 G N 1.226 110.031 108.800 0.009 0.000 2.660 236 G HA2 0.610 4.585 3.960 0.026 0.000 0.290 236 G HA3 0.610 4.585 3.960 0.026 0.000 0.290 236 G C -1.557 173.352 174.900 0.014 0.000 1.432 236 G CA -0.798 44.307 45.100 0.009 0.000 0.807 236 G HN 0.536 nan 8.290 nan 0.000 0.485 237 S N 1.446 117.155 115.700 0.016 0.000 2.737 237 S HA 0.532 5.018 4.470 0.026 0.000 0.269 237 S C -2.924 171.687 174.600 0.019 0.000 1.150 237 S CA -0.685 57.528 58.200 0.022 0.000 1.077 237 S CB 2.222 65.440 63.200 0.030 0.000 1.075 237 S HN 0.456 nan 8.310 nan 0.000 0.476 238 P HA 0.099 nan 4.420 nan 0.000 0.269 238 P C -0.348 176.960 177.300 0.012 0.000 1.217 238 P CA -0.273 62.837 63.100 0.015 0.000 0.783 238 P CB 0.286 31.993 31.700 0.012 0.000 0.898 239 E N 2.738 122.946 120.200 0.013 0.000 2.752 239 E HA -0.058 4.307 4.350 0.026 0.000 0.241 239 E C -1.854 174.748 176.600 0.004 0.000 1.016 239 E CA -0.788 55.618 56.400 0.010 0.000 0.952 239 E CB -0.784 28.923 29.700 0.013 0.000 0.921 239 E HN 0.331 nan 8.360 nan 0.000 0.515 240 P HA -0.066 nan 4.420 nan 0.000 0.266 240 P C -0.963 176.329 177.300 -0.014 0.000 1.195 240 P CA 0.076 63.170 63.100 -0.010 0.000 0.768 240 P CB 0.658 32.346 31.700 -0.020 0.000 0.838 241 A N 4.281 127.093 122.820 -0.014 0.000 2.444 241 A HA 0.193 4.528 4.320 0.026 0.000 0.287 241 A C 0.347 177.905 177.584 -0.043 0.000 1.195 241 A CA -0.131 51.896 52.037 -0.017 0.000 0.858 241 A CB -0.974 18.022 19.000 -0.008 0.000 1.117 241 A HN 0.411 nan 8.150 nan 0.000 0.521 242 I N 1.982 122.519 120.570 -0.055 0.000 2.892 242 I HA 0.182 4.367 4.170 0.026 0.000 0.287 242 I C 0.787 176.816 176.117 -0.147 0.000 1.205 242 I CA 1.152 62.380 61.300 -0.119 0.000 1.409 242 I CB 1.102 39.044 38.000 -0.097 0.000 1.367 242 I HN 0.561 nan 8.210 nan 0.000 0.597 243 S N 3.507 119.037 115.700 -0.283 0.000 2.562 243 S HA 0.386 4.871 4.470 0.026 0.000 0.274 243 S C -1.720 172.554 174.600 -0.544 0.000 1.160 243 S CA -0.623 57.367 58.200 -0.350 0.000 0.933 243 S CB 0.660 63.663 63.200 -0.327 0.000 1.100 243 S HN 0.403 nan 8.310 nan 0.000 0.468 244 W N 2.676 123.697 121.300 -0.465 0.000 2.520 244 W HA 0.733 5.409 4.660 0.026 0.000 0.323 244 W C -0.964 175.213 176.519 -0.571 0.000 1.062 244 W CA -0.394 56.718 57.345 -0.388 0.000 1.215 244 W CB 0.955 30.242 29.460 -0.288 0.000 1.340 244 W HN 0.455 nan 8.180 nan 0.000 0.516 245 F N 2.671 122.733 119.950 0.188 0.000 2.547 245 F HA 0.613 5.156 4.527 0.026 0.000 0.316 245 F C -0.054 175.818 175.800 0.120 0.000 1.121 245 F CA -1.520 56.544 58.000 0.107 0.000 0.911 245 F CB 1.800 40.831 39.000 0.052 0.000 1.179 245 F HN 0.124 nan 8.300 nan 0.000 0.443 246 R N 1.528 122.212 120.500 0.307 0.000 2.548 246 R HA 0.342 4.698 4.340 0.026 0.000 0.280 246 R C -0.600 175.807 176.300 0.178 0.000 1.061 246 R CA -1.125 55.113 56.100 0.231 0.000 0.915 246 R CB 1.641 32.014 30.300 0.121 0.000 1.210 246 R HN 0.628 nan 8.270 nan 0.000 0.442 247 N N 1.121 119.911 118.700 0.151 0.000 2.747 247 N HA -0.198 4.558 4.740 0.026 0.000 0.249 247 N C 0.701 176.257 175.510 0.076 0.000 1.107 247 N CA 1.578 54.688 53.050 0.100 0.000 0.707 247 N CB -0.910 37.635 38.487 0.096 0.000 1.054 247 N HN 1.101 nan 8.380 nan 0.000 0.555 248 G N -0.758 108.083 108.800 0.068 0.000 2.216 248 G HA2 -0.425 3.550 3.960 0.026 0.000 0.269 248 G HA3 -0.425 3.550 3.960 0.026 0.000 0.269 248 G C 0.179 175.088 174.900 0.015 0.000 0.981 248 G CA 1.305 46.403 45.100 -0.003 0.000 0.658 248 G HN 0.865 nan 8.290 nan 0.000 0.539 249 K N -0.034 120.439 120.400 0.121 0.000 2.144 249 K HA 0.627 4.963 4.320 0.026 0.000 0.270 249 K C 0.500 177.313 176.600 0.355 0.000 1.005 249 K CA -0.971 55.414 56.287 0.163 0.000 0.932 249 K CB 0.551 33.132 32.500 0.136 0.000 1.021 249 K HN 0.153 nan 8.250 nan 0.000 0.462 250 L N 4.160 125.591 121.223 0.348 0.000 2.380 250 L HA 0.217 4.573 4.340 0.026 0.000 0.273 250 L C -0.680 176.330 176.870 0.233 0.000 1.138 250 L CA -0.664 54.466 54.840 0.485 0.000 0.832 250 L CB 0.628 42.917 42.059 0.383 0.000 1.124 250 L HN 0.623 nan 8.230 nan 0.000 0.454 251 I N 4.341 124.973 120.570 0.103 0.000 2.307 251 I HA 0.205 4.390 4.170 0.026 0.000 0.289 251 I C 0.357 176.545 176.117 0.119 0.000 1.021 251 I CA 0.013 61.382 61.300 0.116 0.000 1.224 251 I CB 1.221 39.241 38.000 0.033 0.000 1.376 251 I HN 0.598 nan 8.210 nan 0.000 0.470 252 E N 3.402 123.682 120.200 0.135 0.000 2.622 252 E HA 0.089 4.455 4.350 0.026 0.000 0.255 252 E C 0.779 177.407 176.600 0.046 0.000 1.313 252 E CA -0.355 56.082 56.400 0.063 0.000 1.011 252 E CB 0.647 30.356 29.700 0.015 0.000 1.173 252 E HN 0.490 nan 8.360 nan 0.000 0.601 253 E N 1.051 121.229 120.200 -0.038 0.000 2.085 253 E HA -0.232 4.133 4.350 0.026 0.000 0.194 253 E C -0.111 176.250 176.600 -0.398 0.000 0.994 253 E CA 1.006 57.339 56.400 -0.111 0.000 0.801 253 E CB 0.017 29.665 29.700 -0.087 0.000 0.743 253 E HN 0.487 nan 8.360 nan 0.000 0.453 254 N N -0.447 118.026 118.700 -0.378 0.000 5.071 254 N HA -0.219 4.536 4.740 0.026 0.000 0.359 254 N C -0.853 174.363 175.510 -0.491 0.000 1.477 254 N CA 1.217 53.937 53.050 -0.549 0.000 2.762 254 N CB -0.660 37.134 38.487 -1.155 0.000 0.485 254 N HN 0.308 nan 8.380 nan 0.000 0.771 255 E N 1.007 121.004 120.200 -0.337 0.000 2.444 255 E HA 0.093 4.459 4.350 0.026 0.000 0.191 255 E C 1.011 177.491 176.600 -0.200 0.000 1.041 255 E CA 0.038 56.306 56.400 -0.220 0.000 0.883 255 E CB 0.374 29.997 29.700 -0.129 0.000 1.024 255 E HN 0.412 nan 8.360 nan 0.000 0.470 256 K N 0.227 120.447 120.400 -0.299 0.000 2.367 256 K HA 0.067 4.403 4.320 0.026 0.000 0.195 256 K C -0.504 176.106 176.600 0.017 0.000 1.060 256 K CA 0.308 56.542 56.287 -0.088 0.000 1.022 256 K CB 0.609 33.156 32.500 0.078 0.000 0.894 256 K HN 0.137 nan 8.250 nan 0.000 0.540 257 Y N -1.362 118.880 120.300 -0.096 0.000 2.914 257 Y HA 0.476 5.042 4.550 0.026 0.000 0.327 257 Y C -1.155 174.682 175.900 -0.105 0.000 1.440 257 Y CA -2.006 56.021 58.100 -0.121 0.000 1.086 257 Y CB 0.610 38.964 38.460 -0.178 0.000 1.544 257 Y HN -0.148 nan 8.280 nan 0.000 0.442 258 I N -0.450 120.195 120.570 0.125 0.000 3.006 258 I HA 0.763 4.948 4.170 0.026 0.000 0.306 258 I C -1.825 174.328 176.117 0.061 0.000 1.250 258 I CA -1.720 59.600 61.300 0.034 0.000 0.996 258 I CB 2.431 40.423 38.000 -0.014 0.000 1.261 258 I HN 0.619 nan 8.210 nan 0.000 0.442 259 L N 2.776 124.024 121.223 0.041 0.000 2.491 259 L HA 0.742 5.098 4.340 0.026 0.000 0.267 259 L C -0.458 176.436 176.870 0.040 0.000 0.971 259 L CA -0.458 54.410 54.840 0.046 0.000 0.857 259 L CB 1.429 43.537 42.059 0.082 0.000 1.226 259 L HN 0.705 nan 8.230 nan 0.000 0.408 260 K N 1.496 121.920 120.400 0.039 0.000 2.246 260 K HA 0.832 5.167 4.320 0.026 0.000 0.239 260 K C 0.713 177.343 176.600 0.051 0.000 1.089 260 K CA 0.066 56.374 56.287 0.036 0.000 0.892 260 K CB 1.522 34.035 32.500 0.022 0.000 1.334 260 K HN 0.551 nan 8.250 nan 0.000 0.507 261 G N 1.284 110.109 108.800 0.042 0.000 2.356 261 G HA2 -0.260 3.716 3.960 0.026 0.000 0.296 261 G HA3 -0.260 3.716 3.960 0.026 0.000 0.296 261 G C 0.015 174.947 174.900 0.054 0.000 1.022 261 G CA 1.641 46.769 45.100 0.047 0.000 0.961 261 G HN 1.853 nan 8.290 nan 0.000 0.510 262 S N -1.768 113.960 115.700 0.046 0.000 3.631 262 S HA -0.337 4.149 4.470 0.026 0.000 0.366 262 S C 0.828 175.468 174.600 0.066 0.000 0.993 262 S CA 1.599 59.826 58.200 0.045 0.000 1.167 262 S CB -2.346 60.873 63.200 0.033 0.000 0.909 262 S HN 2.171 nan 8.310 nan 0.000 0.478 263 N N -2.271 116.484 118.700 0.091 0.000 2.878 263 N HA -0.258 4.497 4.740 0.026 0.000 0.247 263 N C 0.846 176.509 175.510 0.254 0.000 1.021 263 N CA 1.047 54.191 53.050 0.157 0.000 0.873 263 N CB -1.995 36.575 38.487 0.138 0.000 1.128 263 N HN 0.815 nan 8.380 nan 0.000 0.571 264 T N 0.047 114.713 114.554 0.186 0.000 2.737 264 T HA -0.192 4.173 4.350 0.026 0.000 0.269 264 T C 0.708 175.638 174.700 0.383 0.000 1.040 264 T CA 2.223 64.453 62.100 0.216 0.000 1.142 264 T CB 0.069 69.016 68.868 0.132 0.000 0.861 264 T HN 0.618 nan 8.240 nan 0.000 0.456 265 E N -0.097 120.274 120.200 0.285 0.000 2.334 265 E HA 0.650 5.016 4.350 0.026 0.000 0.256 265 E C -1.296 175.229 176.600 -0.125 0.000 0.958 265 E CA -1.196 55.317 56.400 0.189 0.000 0.821 265 E CB 0.855 30.608 29.700 0.089 0.000 1.269 265 E HN 0.163 nan 8.360 nan 0.000 0.413 266 L N 0.153 121.147 121.223 -0.382 0.000 2.573 266 L HA 0.448 4.804 4.340 0.026 0.000 0.260 266 L C -1.459 175.165 176.870 -0.411 0.000 0.997 266 L CA 0.006 54.447 54.840 -0.665 0.000 0.890 266 L CB 1.856 42.975 42.059 -1.568 0.000 1.179 266 L HN 0.652 nan 8.230 nan 0.000 0.439 267 T N 3.887 118.296 114.554 -0.241 0.000 2.929 267 T HA 0.437 4.803 4.350 0.026 0.000 0.331 267 T C 0.622 175.256 174.700 -0.110 0.000 1.120 267 T CA -0.329 61.666 62.100 -0.175 0.000 0.973 267 T CB 0.749 69.551 68.868 -0.109 0.000 1.036 267 T HN 0.295 nan 8.240 nan 0.000 0.502 274 S N 0.086 115.818 115.700 0.053 0.000 2.428 274 S HA -0.020 4.465 4.470 0.026 0.000 0.230 274 S C -0.103 174.545 174.600 0.081 0.000 1.014 274 S CA 0.923 59.156 58.200 0.056 0.000 0.957 274 S CB -0.287 62.942 63.200 0.049 0.000 0.784 274 S HN 0.353 nan 8.310 nan 0.000 0.499 275 D N 1.574 122.036 120.400 0.103 0.000 2.801 275 D HA 0.298 4.953 4.640 0.026 0.000 0.232 275 D C 1.056 177.484 176.300 0.214 0.000 1.128 275 D CA -0.000 54.105 54.000 0.176 0.000 1.003 275 D CB 0.033 40.923 40.800 0.150 0.000 1.110 275 D HN 0.386 nan 8.370 nan 0.000 0.477 276 G N -0.110 108.762 108.800 0.121 0.000 2.709 276 G HA2 0.113 4.089 3.960 0.026 0.000 0.208 276 G HA3 0.113 4.089 3.960 0.026 0.000 0.208 276 G C 0.985 175.847 174.900 -0.063 0.000 1.129 276 G CA -0.068 45.062 45.100 0.051 0.000 0.793 276 G HN 0.455 nan 8.290 nan 0.000 0.524 277 G N 1.277 110.039 108.800 -0.063 0.000 2.690 277 G HA2 0.411 4.387 3.960 0.026 0.000 0.239 277 G HA3 0.411 4.387 3.960 0.026 0.000 0.239 277 G C -1.932 172.642 174.900 -0.543 0.000 1.233 277 G CA -0.529 44.473 45.100 -0.164 0.000 0.847 277 G HN 0.145 nan 8.290 nan 0.000 0.588 278 P HA 0.092 nan 4.420 nan 0.000 0.270 278 P C -1.412 175.603 177.300 -0.476 0.000 1.223 278 P CA 0.138 62.964 63.100 -0.457 0.000 0.785 278 P CB 0.434 32.037 31.700 -0.161 0.000 0.923 279 Y N -0.262 119.999 120.300 -0.064 0.000 2.363 279 Y HA 0.276 4.841 4.550 0.026 0.000 0.325 279 Y C 0.307 176.247 175.900 0.066 0.000 0.984 279 Y CA -1.475 56.586 58.100 -0.064 0.000 1.248 279 Y CB 0.950 39.222 38.460 -0.314 0.000 1.116 279 Y HN 0.085 nan 8.280 nan 0.000 0.470 280 V N -0.031 120.029 119.914 0.244 0.000 2.546 280 V HA 0.575 4.710 4.120 0.026 0.000 0.284 280 V C 0.247 176.368 176.094 0.045 0.000 1.050 280 V CA -0.998 61.381 62.300 0.132 0.000 0.981 280 V CB 1.090 32.975 31.823 0.104 0.000 0.990 280 V HN 0.900 nan 8.190 nan 0.000 0.474 281 c N 6.852 125.291 118.600 -0.268 0.000 2.382 281 c HA 0.905 5.490 4.570 0.026 0.000 0.327 281 c C 0.085 173.953 174.090 -0.370 0.000 1.250 281 c CA -0.564 55.333 56.329 -0.720 0.000 1.707 281 c CB 0.969 42.581 42.510 -1.497 0.000 2.272 281 c HN 1.265 nan 8.230 nan 0.000 0.506 282 R N 4.667 124.979 120.500 -0.313 0.000 2.532 282 R HA 0.777 5.132 4.340 0.026 0.000 0.297 282 R C -0.989 175.218 176.300 -0.155 0.000 0.984 282 R CA -0.288 55.728 56.100 -0.140 0.000 0.884 282 R CB 1.307 31.631 30.300 0.039 0.000 1.182 282 R HN 0.851 nan 8.270 nan 0.000 0.442 283 A N 2.456 125.204 122.820 -0.119 0.000 2.312 283 A HA 0.717 5.053 4.320 0.026 0.000 0.326 283 A C -0.710 176.849 177.584 -0.042 0.000 1.172 283 A CA -0.558 51.426 52.037 -0.087 0.000 0.821 283 A CB 1.659 20.611 19.000 -0.081 0.000 1.166 283 A HN 0.768 nan 8.150 nan 0.000 0.493 284 T N 2.128 116.666 114.554 -0.028 0.000 2.993 284 T HA 0.488 4.854 4.350 0.026 0.000 0.312 284 T C -0.383 174.313 174.700 -0.006 0.000 1.115 284 T CA -0.713 61.382 62.100 -0.009 0.000 1.027 284 T CB 1.201 70.071 68.868 0.004 0.000 1.116 284 T HN 0.957 nan 8.240 nan 0.000 0.464 285 N N 1.000 119.698 118.700 -0.002 0.000 3.513 285 N HA 0.417 5.173 4.740 0.026 0.000 0.351 285 N C 0.875 176.386 175.510 0.001 0.000 1.624 285 N CA -0.930 52.120 53.050 0.001 0.000 0.712 285 N CB 1.338 39.826 38.487 0.002 0.000 2.106 285 N HN 0.382 nan 8.380 nan 0.000 0.649 286 K N -0.163 120.237 120.400 0.001 0.000 2.211 286 K HA 0.082 4.418 4.320 0.026 0.000 0.203 286 K C 1.029 177.627 176.600 -0.003 0.000 1.050 286 K CA 0.811 57.097 56.287 -0.002 0.000 0.945 286 K CB -0.227 32.269 32.500 -0.005 0.000 0.732 286 K HN 0.520 nan 8.250 nan 0.000 0.451 287 A N 0.538 123.359 122.820 0.000 0.000 2.599 287 A HA 0.478 4.813 4.320 0.026 0.000 0.257 287 A C 0.835 178.419 177.584 0.000 0.000 1.641 287 A CA -0.049 51.989 52.037 0.001 0.000 0.842 287 A CB -0.904 18.100 19.000 0.006 0.000 1.599 287 A HN 0.374 nan 8.150 nan 0.000 0.585 288 G N -1.145 107.655 108.800 0.000 0.000 2.593 288 G HA2 0.422 4.397 3.960 0.026 0.000 0.279 288 G HA3 0.422 4.397 3.960 0.026 0.000 0.279 288 G C -0.126 174.773 174.900 -0.003 0.000 1.329 288 G CA 0.389 45.488 45.100 -0.002 0.000 1.036 288 G HN 0.995 nan 8.290 nan 0.000 0.555 289 E N -1.074 119.123 120.200 -0.005 0.000 2.314 289 E HA 0.511 4.876 4.350 0.026 0.000 0.272 289 E C -1.636 174.957 176.600 -0.012 0.000 0.884 289 E CA -0.917 55.478 56.400 -0.007 0.000 0.753 289 E CB 2.375 32.075 29.700 0.000 0.000 1.213 289 E HN 0.275 nan 8.360 nan 0.000 0.432 290 D N 0.826 121.212 120.400 -0.022 0.000 2.442 290 D HA 0.495 5.151 4.640 0.026 0.000 0.254 290 D C -1.212 175.064 176.300 -0.040 0.000 1.069 290 D CA -0.363 53.620 54.000 -0.029 0.000 1.017 290 D CB 1.619 42.398 40.800 -0.034 0.000 1.172 290 D HN 0.514 nan 8.370 nan 0.000 0.561 291 E N 0.293 120.467 120.200 -0.043 0.000 2.451 291 E HA 0.289 4.654 4.350 0.026 0.000 0.295 291 E C -1.408 175.165 176.600 -0.044 0.000 0.966 291 E CA -0.780 55.590 56.400 -0.050 0.000 0.808 291 E CB 1.130 30.817 29.700 -0.021 0.000 1.242 291 E HN 0.091 nan 8.360 nan 0.000 0.412 292 K N 1.888 122.250 120.400 -0.064 0.000 2.512 292 K HA 0.318 4.654 4.320 0.026 0.000 0.263 292 K C -0.900 175.691 176.600 -0.015 0.000 0.966 292 K CA -0.794 55.475 56.287 -0.029 0.000 0.851 292 K CB 2.067 34.557 32.500 -0.018 0.000 1.395 292 K HN 0.601 nan 8.250 nan 0.000 0.440 293 Q N 0.333 120.147 119.800 0.024 0.000 2.199 293 Q HA 0.801 5.157 4.340 0.026 0.000 0.232 293 Q C -0.907 175.149 176.000 0.094 0.000 0.969 293 Q CA -0.531 55.299 55.803 0.046 0.000 0.925 293 Q CB 1.639 30.393 28.738 0.027 0.000 1.198 293 Q HN 0.588 nan 8.270 nan 0.000 0.494 294 A N 0.000 122.864 122.820 0.073 0.000 2.254 294 A HA 0.000 4.336 4.320 0.026 0.000 0.244 294 A CA 0.000 52.102 52.037 0.108 0.000 0.836 294 A CB 0.000 18.875 19.000 -0.208 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486