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 1gmo_1_G DATA FIRST_RESID 38 DATA SEQUENCE TIHEFKKSAK TTLXXXXXXX KIKTKKVNTA DQcADRcTRN KGLPFTcKAF DATA SEQUENCE VFDKARKQcL WFPFNSMSSG VKKEFGHEFD LYENKDYIRN cIIGKGRSYK DATA SEQUENCE GTVSITKSGI KcQPWSSMIP HEHSFLPSSY RGKDLQENYc RNPRGEEGGP DATA SEQUENCE WcFTSNPEVR YEVcDIPQcS E 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 38 T HA 0.000 nan 4.350 nan 0.000 0.228 38 T C 0.000 174.896 174.700 0.326 0.000 1.109 38 T CA 0.000 62.197 62.100 0.162 0.000 1.349 38 T CB 0.000 68.985 68.868 0.196 0.000 0.612 39 I N 1.537 122.210 120.570 0.173 0.000 2.700 39 I HA -0.123 4.047 4.170 0.000 0.000 0.261 39 I C 1.524 177.879 176.117 0.396 0.000 1.219 39 I CA 1.232 62.697 61.300 0.276 0.000 1.463 39 I CB -0.038 37.957 38.000 -0.009 0.000 1.092 39 I HN 0.342 nan 8.210 nan 0.000 0.452 40 H N 0.636 119.901 119.070 0.324 0.000 2.547 40 H HA 0.108 4.664 4.556 0.000 0.000 0.266 40 H C 0.976 176.431 175.328 0.212 0.000 0.988 40 H CA 0.419 56.614 56.048 0.245 0.000 1.147 40 H CB 0.010 29.867 29.762 0.159 0.000 1.365 40 H HN 0.526 nan 8.280 nan 0.000 0.589 41 E N -0.067 120.323 120.200 0.316 0.000 2.465 41 E HA 0.138 4.488 4.350 0.000 0.000 0.195 41 E C -0.612 175.895 176.600 -0.154 0.000 1.028 41 E CA -0.123 56.302 56.400 0.042 0.000 0.899 41 E CB 0.438 30.086 29.700 -0.087 0.000 1.032 41 E HN 0.122 nan 8.360 nan 0.000 0.468 42 F N 0.678 120.748 119.950 0.200 0.000 2.598 42 F HA 0.346 4.873 4.527 0.000 0.000 0.327 42 F C 0.233 176.110 175.800 0.128 0.000 1.057 42 F CA -1.189 56.916 58.000 0.175 0.000 0.957 42 F CB 1.269 40.413 39.000 0.241 0.000 1.278 42 F HN -0.363 nan 8.300 nan 0.000 0.484 43 K N 2.619 123.172 120.400 0.255 0.000 2.292 43 K HA 0.244 4.564 4.320 0.000 0.000 0.270 43 K C -0.631 175.996 176.600 0.044 0.000 1.062 43 K CA -0.525 55.836 56.287 0.123 0.000 0.916 43 K CB 0.752 33.249 32.500 -0.005 0.000 1.166 43 K HN 0.643 nan 8.250 nan 0.000 0.458 44 K N 2.250 122.651 120.400 0.001 0.000 2.270 44 K HA 0.128 4.448 4.320 0.000 0.000 0.276 44 K C -0.967 175.552 176.600 -0.136 0.000 1.023 44 K CA -0.151 55.979 56.287 -0.262 0.000 0.955 44 K CB 0.877 33.204 32.500 -0.289 0.000 0.975 44 K HN 0.457 nan 8.250 nan 0.000 0.471 45 S N 2.570 118.144 115.700 -0.210 0.000 2.395 45 S HA 0.284 4.754 4.470 0.000 0.000 0.207 45 S C -0.617 173.946 174.600 -0.062 0.000 1.454 45 S CA -0.739 57.418 58.200 -0.072 0.000 1.211 45 S CB 1.200 64.378 63.200 -0.037 0.000 1.093 45 S HN 0.804 nan 8.310 nan 0.000 0.472 46 A N 2.237 125.040 122.820 -0.028 0.000 2.615 46 A HA 0.420 4.740 4.320 0.000 0.000 0.230 46 A C 1.297 178.909 177.584 0.047 0.000 1.062 46 A CA 0.776 52.820 52.037 0.012 0.000 0.758 46 A CB -0.680 18.349 19.000 0.049 0.000 0.995 46 A HN 1.805 nan 8.150 nan 0.000 0.511 47 K N -0.004 120.404 120.400 0.012 0.000 3.213 47 K HA -0.075 4.245 4.320 0.000 0.000 0.266 47 K C 0.296 176.828 176.600 -0.114 0.000 0.911 47 K CA 2.151 58.361 56.287 -0.129 0.000 0.684 47 K CB -2.676 29.774 32.500 -0.084 0.000 1.402 47 K HN 1.677 nan 8.250 nan 0.000 0.465 48 T N -1.247 113.320 114.554 0.022 0.000 2.883 48 T HA 0.865 5.215 4.350 0.000 0.000 0.296 48 T C -0.117 174.611 174.700 0.047 0.000 1.117 48 T CA 0.121 62.250 62.100 0.049 0.000 1.006 48 T CB 2.243 71.138 68.868 0.045 0.000 1.191 48 T HN 0.947 nan 8.240 nan 0.000 0.508 49 T N 0.294 114.819 114.554 -0.048 0.000 2.718 49 T HA 0.688 5.038 4.350 0.000 0.000 0.306 49 T C -1.876 172.715 174.700 -0.181 0.000 1.485 49 T CA -0.611 61.376 62.100 -0.188 0.000 0.997 49 T CB 0.767 69.254 68.868 -0.635 0.000 1.504 49 T HN 0.483 nan 8.240 nan 0.000 0.497 59 I N -0.701 119.995 120.570 0.211 0.000 3.229 59 I HA 0.844 5.014 4.170 0.000 0.000 0.313 59 I C -0.484 175.853 176.117 0.365 0.000 1.317 59 I CA -1.060 60.391 61.300 0.251 0.000 0.940 59 I CB 2.363 40.531 38.000 0.279 0.000 1.315 59 I HN 1.140 nan 8.210 nan 0.000 0.484 60 K N 0.871 121.485 120.400 0.357 0.000 2.527 60 K HA 0.868 5.188 4.320 0.000 0.000 0.260 60 K C -0.845 175.924 176.600 0.282 0.000 0.937 60 K CA -0.306 56.181 56.287 0.333 0.000 0.826 60 K CB 1.923 34.633 32.500 0.350 0.000 1.359 60 K HN 0.849 nan 8.250 nan 0.000 0.434 61 T N -3.005 111.681 114.554 0.220 0.000 2.787 61 T HA 0.986 5.336 4.350 0.000 0.000 0.297 61 T C -0.302 174.478 174.700 0.134 0.000 1.221 61 T CA 0.139 62.271 62.100 0.054 0.000 1.006 61 T CB 1.438 70.296 68.868 -0.018 0.000 1.328 61 T HN 1.877 nan 8.240 nan 0.000 0.509 62 K N -1.368 119.032 120.400 -0.001 0.000 2.703 62 K HA 0.792 5.112 4.320 0.000 0.000 0.285 62 K C -1.071 175.520 176.600 -0.015 0.000 1.014 62 K CA -0.510 55.814 56.287 0.062 0.000 0.858 62 K CB 0.107 32.739 32.500 0.221 0.000 1.467 62 K HN 1.449 nan 8.250 nan 0.000 0.383 63 K N 0.917 121.327 120.400 0.017 0.000 2.213 63 K HA 0.858 5.178 4.320 0.000 0.000 0.270 63 K C 0.413 177.037 176.600 0.040 0.000 1.002 63 K CA 0.009 56.304 56.287 0.014 0.000 0.868 63 K CB 0.451 32.956 32.500 0.009 0.000 1.093 63 K HN 2.062 nan 8.250 nan 0.000 0.454 64 V N -1.188 118.767 119.914 0.068 0.000 3.271 64 V HA 0.528 4.648 4.120 0.000 0.000 0.305 64 V C 0.631 176.778 176.094 0.088 0.000 1.303 64 V CA -0.192 62.146 62.300 0.063 0.000 1.038 64 V CB 1.495 33.337 31.823 0.033 0.000 1.197 64 V HN 0.797 nan 8.190 nan 0.000 0.478 65 N N 0.118 118.843 118.700 0.041 0.000 2.513 65 N HA 0.197 4.937 4.740 0.000 0.000 0.196 65 N C 0.258 175.781 175.510 0.021 0.000 1.041 65 N CA 0.721 53.799 53.050 0.046 0.000 0.916 65 N CB 0.170 38.660 38.487 0.005 0.000 1.172 65 N HN 0.935 nan 8.380 nan 0.000 0.444 66 T N -2.326 112.144 114.554 -0.140 0.000 2.932 66 T HA 0.661 5.011 4.350 0.000 0.000 0.289 66 T C 0.894 175.140 174.700 -0.756 0.000 1.039 66 T CA -0.774 61.119 62.100 -0.345 0.000 1.024 66 T CB 2.082 70.816 68.868 -0.223 0.000 1.090 66 T HN 0.093 nan 8.240 nan 0.000 0.496 67 A N 1.008 123.109 122.820 -1.198 0.000 2.019 67 A HA -0.058 4.262 4.320 0.000 0.000 0.219 67 A C 1.896 179.050 177.584 -0.718 0.000 1.164 67 A CA 1.516 52.763 52.037 -1.316 0.000 0.644 67 A CB -0.970 17.410 19.000 -1.032 0.000 0.805 67 A HN 0.949 nan 8.150 nan 0.000 0.449 68 D N -0.578 119.537 120.400 -0.474 0.000 2.133 68 D HA -0.218 4.422 4.640 0.000 0.000 0.195 68 D C 2.463 178.579 176.300 -0.307 0.000 0.997 68 D CA 2.095 55.907 54.000 -0.314 0.000 0.840 68 D CB -0.545 40.131 40.800 -0.206 0.000 0.947 68 D HN 0.682 nan 8.370 nan 0.000 0.452 69 Q N 0.838 120.459 119.800 -0.298 0.000 2.061 69 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 69 Q C 2.541 178.404 176.000 -0.227 0.000 0.984 69 Q CA 1.910 57.590 55.803 -0.204 0.000 0.846 69 Q CB -1.513 27.140 28.738 -0.141 0.000 0.902 69 Q HN 0.479 nan 8.270 nan 0.000 0.421 70 c N 0.299 118.642 118.600 -0.429 0.000 2.413 70 c HA 0.106 4.676 4.570 0.000 0.000 0.276 70 c C 3.126 176.694 174.090 -0.871 0.000 1.248 70 c CA 0.811 56.768 56.329 -0.620 0.000 1.742 70 c CB -1.217 40.549 42.510 -1.240 0.000 2.017 70 c HN 0.830 nan 8.230 nan 0.000 0.481 71 A N 1.170 123.390 122.820 -0.999 0.000 1.841 71 A HA -0.131 4.189 4.320 0.000 0.000 0.216 71 A C 1.973 179.491 177.584 -0.110 0.000 1.199 71 A CA 3.005 54.690 52.037 -0.587 0.000 0.621 71 A CB -1.524 17.327 19.000 -0.248 0.000 0.835 71 A HN 0.594 nan 8.150 nan 0.000 0.445 72 D N -0.586 119.757 120.400 -0.094 0.000 2.156 72 D HA -0.284 4.356 4.640 0.000 0.000 0.190 72 D C 2.211 178.477 176.300 -0.057 0.000 0.998 72 D CA 2.246 56.228 54.000 -0.029 0.000 0.842 72 D CB -0.633 40.130 40.800 -0.062 0.000 0.974 72 D HN 0.566 nan 8.370 nan 0.000 0.447 73 R N -0.727 119.694 120.500 -0.132 0.000 2.185 73 R HA -0.123 4.217 4.340 0.000 0.000 0.247 73 R C 2.433 178.539 176.300 -0.322 0.000 1.159 73 R CA 1.800 57.742 56.100 -0.263 0.000 0.988 73 R CB -0.849 29.220 30.300 -0.386 0.000 0.871 73 R HN 0.641 nan 8.270 nan 0.000 0.458 74 c N -0.628 117.890 118.600 -0.136 0.000 2.522 74 c HA 0.066 4.636 4.570 0.000 0.000 0.280 74 c C 2.472 176.660 174.090 0.164 0.000 1.303 74 c CA 1.138 57.483 56.329 0.027 0.000 1.709 74 c CB -0.639 42.078 42.510 0.345 0.000 2.071 74 c HN 0.601 nan 8.230 nan 0.000 0.492 75 T N 0.607 115.314 114.554 0.255 0.000 2.684 75 T HA -0.173 4.177 4.350 0.000 0.000 0.267 75 T C 1.807 176.547 174.700 0.067 0.000 1.036 75 T CA 1.336 63.554 62.100 0.197 0.000 1.148 75 T CB -0.382 68.598 68.868 0.187 0.000 0.863 75 T HN 0.579 nan 8.240 nan 0.000 0.436 76 R N 1.082 121.585 120.500 0.005 0.000 2.319 76 R HA 0.159 4.499 4.340 0.000 0.000 0.204 76 R C 0.763 177.012 176.300 -0.086 0.000 0.954 76 R CA 0.021 56.096 56.100 -0.042 0.000 1.066 76 R CB -0.433 29.828 30.300 -0.065 0.000 0.991 76 R HN 0.438 nan 8.270 nan 0.000 0.486 77 N N 0.841 119.483 118.700 -0.096 0.000 2.693 77 N HA -0.241 4.499 4.740 0.000 0.000 0.250 77 N C -0.594 174.769 175.510 -0.245 0.000 1.033 77 N CA 1.143 54.096 53.050 -0.162 0.000 0.747 77 N CB -0.532 37.908 38.487 -0.077 0.000 0.964 77 N HN 0.320 nan 8.380 nan 0.000 0.540 78 K N 0.679 120.912 120.400 -0.278 0.000 2.368 78 K HA 0.501 4.821 4.320 0.000 0.000 0.282 78 K C 1.435 177.806 176.600 -0.381 0.000 1.035 78 K CA 0.119 56.238 56.287 -0.280 0.000 0.973 78 K CB 0.038 32.397 32.500 -0.234 0.000 0.957 78 K HN 0.938 nan 8.250 nan 0.000 0.474 79 G N 0.877 109.492 108.800 -0.307 0.000 2.203 79 G HA2 -0.204 3.756 3.960 0.000 0.000 0.263 79 G HA3 -0.204 3.756 3.960 0.000 0.000 0.263 79 G C 0.023 174.670 174.900 -0.423 0.000 1.012 79 G CA 0.572 45.480 45.100 -0.320 0.000 0.749 79 G HN 0.811 nan 8.290 nan 0.000 0.512 80 L N 0.470 121.388 121.223 -0.508 0.000 2.316 80 L HA 0.373 4.713 4.340 0.000 0.000 0.280 80 L C -1.324 175.116 176.870 -0.716 0.000 1.006 80 L CA -2.239 52.137 54.840 -0.775 0.000 0.836 80 L CB 1.949 43.430 42.059 -0.963 0.000 1.221 80 L HN -0.114 nan 8.230 nan 0.000 0.418 81 P HA -0.029 nan 4.420 nan 0.000 0.299 81 P C -0.803 176.423 177.300 -0.122 0.000 1.515 81 P CA 0.510 63.447 63.100 -0.272 0.000 0.770 81 P CB -0.582 31.056 31.700 -0.102 0.000 1.614 82 F N -4.908 115.018 119.950 -0.039 0.000 2.978 82 F HA 0.407 4.934 4.527 -0.000 0.000 0.324 82 F C -0.961 174.811 175.800 -0.047 0.000 1.157 82 F CA -1.440 56.543 58.000 -0.029 0.000 0.879 82 F CB -0.162 38.830 39.000 -0.014 0.000 1.364 82 F HN -0.486 nan 8.300 nan 0.000 0.465 83 T N 1.197 115.947 114.554 0.327 0.000 2.761 83 T HA 0.238 4.588 4.350 0.000 0.000 0.296 83 T C -0.339 174.512 174.700 0.253 0.000 0.934 83 T CA -0.201 62.003 62.100 0.173 0.000 1.091 83 T CB 0.477 69.381 68.868 0.059 0.000 0.896 83 T HN 0.877 nan 8.240 nan 0.000 0.515 84 c N 6.059 124.787 118.600 0.213 0.000 2.459 84 c HA 0.197 4.767 4.570 0.000 0.000 0.358 84 c C 1.592 175.780 174.090 0.163 0.000 1.162 84 c CA -0.458 56.035 56.329 0.273 0.000 1.559 84 c CB -1.814 40.832 42.510 0.227 0.000 2.132 84 c HN 0.918 nan 8.230 nan 0.000 0.536 85 K N 3.412 123.804 120.400 -0.013 0.000 2.305 85 K HA 0.285 4.605 4.320 0.000 0.000 0.199 85 K C 0.661 177.370 176.600 0.182 0.000 1.047 85 K CA 0.785 56.995 56.287 -0.129 0.000 0.976 85 K CB 0.195 32.469 32.500 -0.378 0.000 0.765 85 K HN 0.731 nan 8.250 nan 0.000 0.474 86 A N 0.988 123.949 122.820 0.235 0.000 2.608 86 A HA 0.596 4.916 4.320 0.000 0.000 0.292 86 A C -1.789 175.998 177.584 0.338 0.000 1.066 86 A CA -0.920 51.301 52.037 0.306 0.000 0.676 86 A CB 0.898 20.045 19.000 0.245 0.000 1.277 86 A HN 0.172 nan 8.150 nan 0.000 0.413 87 F N -0.581 119.470 119.950 0.168 0.000 2.619 87 F HA 0.810 5.337 4.527 0.000 0.000 0.308 87 F C -1.495 174.340 175.800 0.058 0.000 1.097 87 F CA -1.141 56.798 58.000 -0.103 0.000 0.953 87 F CB 1.081 39.946 39.000 -0.224 0.000 1.287 87 F HN 0.449 nan 8.300 nan 0.000 0.446 88 V N 3.180 123.212 119.914 0.197 0.000 2.715 88 V HA 0.523 4.643 4.120 0.000 0.000 0.310 88 V C -1.312 174.975 176.094 0.322 0.000 1.054 88 V CA -0.697 61.772 62.300 0.282 0.000 0.928 88 V CB 1.877 33.852 31.823 0.252 0.000 1.007 88 V HN 0.760 nan 8.190 nan 0.000 0.437 89 F N 2.919 123.013 119.950 0.240 0.000 2.467 89 F HA 0.497 5.024 4.527 -0.000 0.000 0.336 89 F C 0.026 175.945 175.800 0.199 0.000 1.123 89 F CA -1.040 57.038 58.000 0.129 0.000 0.964 89 F CB 1.498 40.552 39.000 0.090 0.000 1.136 89 F HN 0.502 nan 8.300 nan 0.000 0.447 90 D N 5.847 125.921 120.400 -0.544 0.000 2.522 90 D HA 0.146 4.786 4.640 0.000 0.000 0.218 90 D C 1.279 177.104 176.300 -0.792 0.000 1.149 90 D CA 0.290 54.062 54.000 -0.380 0.000 0.981 90 D CB 1.118 41.854 40.800 -0.106 0.000 1.041 90 D HN 0.859 nan 8.370 nan 0.000 0.518 91 K N 1.962 121.935 120.400 -0.711 0.000 2.304 91 K HA -0.208 4.112 4.320 0.000 0.000 0.204 91 K C 1.721 178.145 176.600 -0.295 0.000 1.044 91 K CA 1.788 57.806 56.287 -0.448 0.000 0.932 91 K CB -0.462 31.967 32.500 -0.119 0.000 0.735 91 K HN 0.492 nan 8.250 nan 0.000 0.468 92 A N 0.387 123.023 122.820 -0.307 0.000 1.831 92 A HA 0.240 4.560 4.320 0.000 0.000 0.213 92 A C 2.578 180.061 177.584 -0.168 0.000 1.223 92 A CA 2.109 54.018 52.037 -0.213 0.000 0.604 92 A CB -0.635 18.223 19.000 -0.236 0.000 0.878 92 A HN 0.791 nan 8.150 nan 0.000 0.450 93 R N -1.034 119.361 120.500 -0.175 0.000 2.356 93 R HA 0.472 4.812 4.340 0.000 0.000 0.234 93 R C 1.107 177.328 176.300 -0.132 0.000 0.929 93 R CA 1.716 57.745 56.100 -0.118 0.000 1.084 93 R CB -2.042 28.212 30.300 -0.077 0.000 1.105 93 R HN 1.680 nan 8.270 nan 0.000 0.515 94 K N 0.833 121.097 120.400 -0.228 0.000 3.730 94 K HA -0.204 4.116 4.320 0.000 0.000 0.276 94 K C -0.057 176.502 176.600 -0.069 0.000 0.904 94 K CA 1.714 57.900 56.287 -0.168 0.000 0.741 94 K CB -2.571 29.953 32.500 0.041 0.000 1.542 94 K HN 1.030 nan 8.250 nan 0.000 0.446 95 Q N -0.067 119.608 119.800 -0.208 0.000 2.372 95 Q HA 0.637 4.977 4.340 0.000 0.000 0.273 95 Q C -0.591 175.325 176.000 -0.140 0.000 1.078 95 Q CA -0.554 55.181 55.803 -0.113 0.000 0.806 95 Q CB 2.047 30.723 28.738 -0.104 0.000 1.332 95 Q HN 0.702 nan 8.270 nan 0.000 0.435 96 c N 2.352 120.782 118.600 -0.283 0.000 2.362 96 c HA 0.673 5.243 4.570 0.000 0.000 0.363 96 c C -0.570 173.076 174.090 -0.740 0.000 1.220 96 c CA -0.593 55.362 56.329 -0.622 0.000 2.379 96 c CB 0.234 41.896 42.510 -1.413 0.000 2.351 96 c HN 0.749 nan 8.230 nan 0.000 0.582 97 L N 2.092 122.824 121.223 -0.817 0.000 2.514 97 L HA 0.303 4.643 4.340 0.000 0.000 0.257 97 L C -0.711 175.407 176.870 -1.253 0.000 1.101 97 L CA 0.042 54.409 54.840 -0.789 0.000 0.911 97 L CB 0.235 42.051 42.059 -0.404 0.000 1.162 97 L HN 0.687 nan 8.230 nan 0.000 0.477 98 W N 2.886 123.822 121.300 -0.607 0.000 2.287 98 W HA 0.441 5.101 4.660 -0.000 0.000 0.313 98 W C -0.482 175.643 176.519 -0.655 0.000 1.267 98 W CA -0.345 56.729 57.345 -0.452 0.000 1.201 98 W CB 0.782 30.203 29.460 -0.065 0.000 1.196 98 W HN 0.189 nan 8.180 nan 0.000 0.536 99 F N 2.739 122.651 119.950 -0.063 0.000 2.563 99 F HA 0.336 4.863 4.527 -0.000 0.000 0.316 99 F C -1.551 173.698 175.800 -0.918 0.000 1.076 99 F CA -3.060 54.432 58.000 -0.846 0.000 0.921 99 F CB 1.283 39.291 39.000 -1.654 0.000 1.209 99 F HN 0.038 nan 8.300 nan 0.000 0.462 100 P HA 0.146 nan 4.420 nan 0.000 0.244 100 P C -1.086 176.055 177.300 -0.264 0.000 1.632 100 P CA 0.328 63.051 63.100 -0.629 0.000 0.944 100 P CB -0.326 30.925 31.700 -0.748 0.000 1.569 101 F N -1.753 118.151 119.950 -0.077 0.000 2.877 101 F HA 0.658 5.185 4.527 -0.000 0.000 0.319 101 F C -1.086 174.714 175.800 -0.001 0.000 1.174 101 F CA -1.466 56.495 58.000 -0.066 0.000 0.903 101 F CB 0.168 39.109 39.000 -0.099 0.000 1.357 101 F HN -0.183 nan 8.300 nan 0.000 0.472 102 N N -1.273 117.638 118.700 0.351 0.000 3.387 102 N HA 0.383 5.123 4.740 0.000 0.000 0.322 102 N C 0.326 175.936 175.510 0.166 0.000 1.588 102 N CA -0.133 53.059 53.050 0.238 0.000 0.778 102 N CB 0.414 38.993 38.487 0.153 0.000 1.883 102 N HN 0.727 nan 8.380 nan 0.000 0.628 103 S N -0.136 115.613 115.700 0.082 0.000 2.359 103 S HA -0.255 4.215 4.470 0.000 0.000 0.222 103 S C 1.629 176.226 174.600 -0.005 0.000 1.038 103 S CA 1.840 60.049 58.200 0.016 0.000 1.051 103 S CB -0.771 62.429 63.200 0.001 0.000 0.944 103 S HN 0.497 nan 8.310 nan 0.000 0.433 104 M N 2.530 122.135 119.600 0.007 0.000 2.446 104 M HA 0.149 4.629 4.480 0.000 0.000 0.263 104 M C 0.881 177.178 176.300 -0.005 0.000 1.066 104 M CA 0.288 55.586 55.300 -0.004 0.000 1.087 104 M CB -1.041 31.561 32.600 0.003 0.000 1.406 104 M HN 0.149 nan 8.290 nan 0.000 0.459 105 S N 0.858 116.565 115.700 0.012 0.000 2.558 105 S HA 0.148 4.618 4.470 0.000 0.000 0.287 105 S C 0.596 175.149 174.600 -0.079 0.000 1.321 105 S CA -0.346 57.851 58.200 -0.005 0.000 1.048 105 S CB 0.107 63.335 63.200 0.045 0.000 0.844 105 S HN 0.552 nan 8.310 nan 0.000 0.512 106 S N 1.110 116.764 115.700 -0.076 0.000 2.585 106 S HA 0.648 5.118 4.470 0.000 0.000 0.277 106 S C 1.005 175.511 174.600 -0.157 0.000 1.241 106 S CA -0.150 57.992 58.200 -0.097 0.000 1.041 106 S CB 1.015 64.179 63.200 -0.060 0.000 0.987 106 S HN 1.743 nan 8.310 nan 0.000 0.512 107 G N 0.327 109.024 108.800 -0.172 0.000 2.132 107 G HA2 -0.143 3.817 3.960 0.000 0.000 0.234 107 G HA3 -0.143 3.817 3.960 0.000 0.000 0.234 107 G C -0.168 174.523 174.900 -0.348 0.000 0.989 107 G CA 0.016 44.987 45.100 -0.215 0.000 0.676 107 G HN 1.237 nan 8.290 nan 0.000 0.522 108 V N -0.776 118.926 119.914 -0.354 0.000 3.114 108 V HA 0.835 4.955 4.120 0.000 0.000 0.308 108 V C -0.285 175.648 176.094 -0.268 0.000 1.168 108 V CA -0.994 61.033 62.300 -0.456 0.000 1.015 108 V CB 2.340 33.759 31.823 -0.674 0.000 1.050 108 V HN 0.347 nan 8.190 nan 0.000 0.433 109 K N 1.596 121.851 120.400 -0.241 0.000 2.525 109 K HA 0.508 4.828 4.320 0.000 0.000 0.254 109 K C -1.094 175.428 176.600 -0.130 0.000 0.934 109 K CA -0.907 55.290 56.287 -0.149 0.000 0.802 109 K CB 2.846 35.275 32.500 -0.118 0.000 1.295 109 K HN 0.507 nan 8.250 nan 0.000 0.433 110 K N 1.419 121.770 120.400 -0.082 0.000 2.156 110 K HA 0.395 4.715 4.320 0.000 0.000 0.242 110 K C -0.028 176.555 176.600 -0.028 0.000 1.033 110 K CA 0.193 56.449 56.287 -0.052 0.000 0.878 110 K CB 0.451 32.944 32.500 -0.012 0.000 1.057 110 K HN 0.749 nan 8.250 nan 0.000 0.505 111 E N 1.109 121.313 120.200 0.006 0.000 2.422 111 E HA 0.215 4.565 4.350 0.000 0.000 0.289 111 E C -1.868 174.811 176.600 0.132 0.000 0.985 111 E CA -0.775 55.658 56.400 0.056 0.000 0.812 111 E CB 0.560 30.261 29.700 0.001 0.000 1.226 111 E HN 0.450 nan 8.360 nan 0.000 0.419 112 F N 1.341 121.329 119.950 0.063 0.000 2.410 112 F HA 0.688 5.215 4.527 -0.000 0.000 0.334 112 F C 1.004 176.907 175.800 0.170 0.000 1.134 112 F CA 0.598 58.655 58.000 0.096 0.000 1.227 112 F CB 1.594 40.628 39.000 0.056 0.000 1.194 112 F HN 0.898 nan 8.300 nan 0.000 0.571 113 G N 1.889 110.088 108.800 -1.002 0.000 1.974 113 G HA2 0.359 4.319 3.960 0.000 0.000 0.303 113 G HA3 0.359 4.319 3.960 0.000 0.000 0.303 113 G C -0.139 174.282 174.900 -0.799 0.000 2.080 113 G CA 0.058 44.810 45.100 -0.580 0.000 0.896 113 G HN 1.298 nan 8.290 nan 0.000 0.514 114 H N 1.068 119.669 119.070 -0.782 0.000 2.394 114 H HA -0.179 4.377 4.556 0.000 0.000 0.297 114 H C 2.117 177.215 175.328 -0.383 0.000 1.113 114 H CA 2.450 58.236 56.048 -0.437 0.000 1.277 114 H CB -0.138 29.520 29.762 -0.172 0.000 1.370 114 H HN 0.727 nan 8.280 nan 0.000 0.506 115 E N 0.112 119.963 120.200 -0.581 0.000 2.478 115 E HA 0.051 4.401 4.350 0.000 0.000 0.198 115 E C -0.561 175.685 176.600 -0.590 0.000 1.046 115 E CA 0.026 56.061 56.400 -0.609 0.000 0.870 115 E CB -0.345 28.920 29.700 -0.726 0.000 0.818 115 E HN 0.645 nan 8.360 nan 0.000 0.527 116 F N 0.965 120.822 119.950 -0.154 0.000 2.509 116 F HA 0.537 5.064 4.527 -0.000 0.000 0.334 116 F C 0.065 175.851 175.800 -0.022 0.000 1.060 116 F CA -1.293 56.654 58.000 -0.088 0.000 0.997 116 F CB 1.022 39.967 39.000 -0.091 0.000 1.271 116 F HN -0.272 nan 8.300 nan 0.000 0.488 117 D N 1.189 121.777 120.400 0.313 0.000 2.891 117 D HA 0.282 4.922 4.640 0.000 0.000 0.224 117 D C -1.641 174.751 176.300 0.155 0.000 1.321 117 D CA -0.325 53.793 54.000 0.197 0.000 0.929 117 D CB 2.404 43.419 40.800 0.358 0.000 1.551 117 D HN 0.245 nan 8.370 nan 0.000 0.574 118 L N 3.260 124.428 121.223 -0.092 0.000 2.292 118 L HA 0.457 4.797 4.340 0.000 0.000 0.284 118 L C -1.508 175.114 176.870 -0.414 0.000 1.065 118 L CA -0.308 54.471 54.840 -0.103 0.000 0.806 118 L CB 0.340 42.373 42.059 -0.044 0.000 1.175 118 L HN 0.248 nan 8.230 nan 0.000 0.431 119 Y N 3.427 123.480 120.300 -0.413 0.000 2.426 119 Y HA 0.453 5.003 4.550 0.000 0.000 0.325 119 Y C -0.090 175.654 175.900 -0.260 0.000 0.989 119 Y CA -0.803 56.970 58.100 -0.546 0.000 1.284 119 Y CB 0.809 38.356 38.460 -1.522 0.000 1.104 119 Y HN 0.564 nan 8.280 nan 0.000 0.481 120 E N 1.793 122.087 120.200 0.157 0.000 2.249 120 E HA 0.144 4.494 4.350 0.000 0.000 0.280 120 E C -0.398 176.452 176.600 0.417 0.000 1.016 120 E CA -0.941 55.616 56.400 0.262 0.000 0.830 120 E CB 1.028 30.809 29.700 0.136 0.000 1.081 120 E HN 0.357 nan 8.360 nan 0.000 0.395 121 N N 2.608 121.560 118.700 0.419 0.000 2.452 121 N HA -0.043 4.697 4.740 0.000 0.000 0.266 121 N C 0.349 175.926 175.510 0.112 0.000 1.175 121 N CA 0.361 53.529 53.050 0.197 0.000 0.945 121 N CB 0.698 39.408 38.487 0.371 0.000 1.063 121 N HN 0.419 nan 8.380 nan 0.000 0.472 122 K N 2.002 122.371 120.400 -0.051 0.000 2.211 122 K HA -0.118 4.202 4.320 0.000 0.000 0.204 122 K C 0.349 176.902 176.600 -0.079 0.000 1.047 122 K CA 1.041 57.295 56.287 -0.055 0.000 0.935 122 K CB 0.243 32.692 32.500 -0.085 0.000 0.728 122 K HN 0.570 nan 8.250 nan 0.000 0.452 123 D N -0.399 119.918 120.400 -0.138 0.000 2.371 123 D HA -0.104 4.536 4.640 0.000 0.000 0.221 123 D C 0.527 176.497 176.300 -0.550 0.000 0.986 123 D CA 1.085 54.879 54.000 -0.344 0.000 0.899 123 D CB 0.155 40.675 40.800 -0.466 0.000 0.902 123 D HN 0.322 nan 8.370 nan 0.000 0.530 124 Y N -0.335 119.970 120.300 0.008 0.000 2.612 124 Y HA 0.345 4.895 4.550 0.000 0.000 0.250 124 Y C 0.548 176.453 175.900 0.009 0.000 1.175 124 Y CA -0.270 57.844 58.100 0.024 0.000 1.205 124 Y CB 0.715 39.208 38.460 0.055 0.000 1.201 124 Y HN -0.206 nan 8.280 nan 0.000 0.532 125 I N 1.280 121.883 120.570 0.055 0.000 2.359 125 I HA 0.233 4.403 4.170 0.000 0.000 0.284 125 I C 0.294 176.393 176.117 -0.032 0.000 1.018 125 I CA -0.846 60.454 61.300 -0.001 0.000 1.173 125 I CB 0.908 38.876 38.000 -0.054 0.000 1.326 125 I HN 0.008 nan 8.210 nan 0.000 0.462 126 R N 4.760 125.254 120.500 -0.010 0.000 2.489 126 R HA -0.158 4.182 4.340 0.000 0.000 0.287 126 R C 0.373 176.694 176.300 0.034 0.000 0.902 126 R CA 0.539 56.645 56.100 0.010 0.000 1.136 126 R CB 0.306 30.623 30.300 0.027 0.000 0.872 126 R HN 0.728 nan 8.270 nan 0.000 0.421 127 N N 3.059 121.791 118.700 0.054 0.000 2.321 127 N HA 0.091 4.831 4.740 0.000 0.000 0.242 127 N C -0.693 174.889 175.510 0.121 0.000 1.141 127 N CA -0.520 52.597 53.050 0.113 0.000 0.864 127 N CB 0.063 38.579 38.487 0.049 0.000 1.100 127 N HN 0.509 nan 8.380 nan 0.000 0.510 128 c N -0.863 117.806 118.600 0.114 0.000 3.171 128 c HA 0.860 5.430 4.570 0.000 0.000 0.308 128 c C 0.004 174.146 174.090 0.086 0.000 1.334 128 c CA -1.686 54.679 56.329 0.060 0.000 1.473 128 c CB 0.553 43.079 42.510 0.027 0.000 1.866 128 c HN 0.365 nan 8.230 nan 0.000 0.465 129 I N -0.487 120.102 120.570 0.031 0.000 2.693 129 I HA 0.717 4.887 4.170 0.000 0.000 0.303 129 I C -0.917 175.216 176.117 0.025 0.000 1.025 129 I CA -0.905 60.421 61.300 0.043 0.000 1.086 129 I CB 1.530 39.526 38.000 -0.006 0.000 1.268 129 I HN 0.476 nan 8.210 nan 0.000 0.440 130 I N 4.482 125.072 120.570 0.033 0.000 2.337 130 I HA 0.458 4.628 4.170 0.000 0.000 0.285 130 I C 1.040 177.168 176.117 0.018 0.000 1.041 130 I CA 0.354 61.667 61.300 0.022 0.000 1.199 130 I CB -0.262 37.752 38.000 0.024 0.000 1.370 130 I HN 1.145 nan 8.210 nan 0.000 0.470 131 G N 7.629 116.435 108.800 0.010 0.000 2.950 131 G HA2 -0.397 3.563 3.960 0.000 0.000 0.299 131 G HA3 -0.397 3.563 3.960 0.000 0.000 0.299 131 G C 0.928 175.833 174.900 0.008 0.000 1.310 131 G CA 0.592 45.698 45.100 0.009 0.000 0.994 131 G HN 0.486 nan 8.290 nan 0.000 0.575 132 K N 1.401 121.810 120.400 0.015 0.000 2.202 132 K HA 0.479 4.799 4.320 0.000 0.000 0.201 132 K C 1.838 178.452 176.600 0.023 0.000 1.051 132 K CA 1.625 57.923 56.287 0.018 0.000 0.977 132 K CB -0.107 32.408 32.500 0.025 0.000 0.792 132 K HN 2.132 nan 8.250 nan 0.000 0.469 133 G N -0.359 108.461 108.800 0.034 0.000 2.138 133 G HA2 -0.281 3.679 3.960 0.000 0.000 0.193 133 G HA3 -0.281 3.679 3.960 0.000 0.000 0.193 133 G C 1.094 176.040 174.900 0.076 0.000 0.998 133 G CA 0.359 45.495 45.100 0.060 0.000 0.668 133 G HN 0.365 nan 8.290 nan 0.000 0.516 134 R N 0.362 120.892 120.500 0.051 0.000 2.185 134 R HA 0.068 4.408 4.340 0.000 0.000 0.247 134 R C 2.625 178.944 176.300 0.031 0.000 1.159 134 R CA 2.985 59.107 56.100 0.038 0.000 0.988 134 R CB -1.107 29.212 30.300 0.033 0.000 0.871 134 R HN 1.849 nan 8.270 nan 0.000 0.458 135 S N -2.273 113.454 115.700 0.045 0.000 2.554 135 S HA 0.180 4.650 4.470 0.000 0.000 0.226 135 S C 0.326 174.943 174.600 0.028 0.000 0.980 135 S CA -0.509 57.705 58.200 0.022 0.000 0.939 135 S CB -0.448 62.760 63.200 0.013 0.000 0.832 135 S HN 0.601 nan 8.310 nan 0.000 0.486 136 Y N 3.376 123.651 120.300 -0.041 0.000 2.729 136 Y HA 0.227 4.777 4.550 0.000 0.000 0.331 136 Y C 0.580 176.442 175.900 -0.062 0.000 1.208 136 Y CA 0.339 58.412 58.100 -0.045 0.000 1.521 136 Y CB 0.270 38.705 38.460 -0.042 0.000 1.233 136 Y HN 0.131 nan 8.280 nan 0.000 0.539 137 K N 5.080 125.024 120.400 -0.760 0.000 2.676 137 K HA 0.259 4.579 4.320 0.000 0.000 0.205 137 K C 0.751 176.832 176.600 -0.865 0.000 1.084 137 K CA 0.029 55.913 56.287 -0.671 0.000 1.057 137 K CB 0.591 32.902 32.500 -0.315 0.000 0.791 137 K HN 0.873 nan 8.250 nan 0.000 0.484 138 G N 0.639 108.499 108.800 -1.566 0.000 2.631 138 G HA2 -0.015 3.945 3.960 0.000 0.000 0.271 138 G HA3 -0.015 3.945 3.960 0.000 0.000 0.271 138 G C 0.699 175.239 174.900 -0.599 0.000 1.302 138 G CA -0.014 44.599 45.100 -0.812 0.000 1.002 138 G HN 0.212 nan 8.290 nan 0.000 0.519 139 T N -2.823 111.541 114.554 -0.316 0.000 3.215 139 T HA 0.328 4.678 4.350 0.000 0.000 0.271 139 T C 0.373 175.121 174.700 0.080 0.000 1.012 139 T CA -0.423 61.424 62.100 -0.421 0.000 0.899 139 T CB 0.004 68.633 68.868 -0.398 0.000 1.089 139 T HN 0.227 nan 8.240 nan 0.000 0.552 140 V N 3.307 123.348 119.914 0.210 0.000 2.655 140 V HA 0.341 4.461 4.120 0.000 0.000 0.300 140 V C 0.944 177.185 176.094 0.245 0.000 1.044 140 V CA 0.407 62.827 62.300 0.200 0.000 1.095 140 V CB 0.911 32.821 31.823 0.145 0.000 0.952 140 V HN 0.782 nan 8.190 nan 0.000 0.485 141 S N 3.694 119.501 115.700 0.178 0.000 2.794 141 S HA 0.529 4.999 4.470 0.000 0.000 0.244 141 S C -0.709 173.924 174.600 0.055 0.000 1.045 141 S CA -0.406 57.875 58.200 0.136 0.000 1.114 141 S CB -0.104 63.181 63.200 0.142 0.000 1.085 141 S HN 0.366 nan 8.310 nan 0.000 0.488 142 I N 2.448 123.045 120.570 0.044 0.000 2.569 142 I HA 0.416 4.586 4.170 0.000 0.000 0.290 142 I C 0.387 176.509 176.117 0.007 0.000 1.088 142 I CA -0.154 61.157 61.300 0.018 0.000 1.047 142 I CB 2.277 40.289 38.000 0.020 0.000 1.237 142 I HN 0.387 nan 8.210 nan 0.000 0.421 143 T N 1.719 116.273 114.554 -0.001 0.000 2.860 143 T HA 0.187 4.537 4.350 0.000 0.000 0.299 143 T C 1.059 175.757 174.700 -0.004 0.000 1.045 143 T CA -0.486 61.613 62.100 -0.001 0.000 1.071 143 T CB 0.558 69.424 68.868 -0.005 0.000 0.985 143 T HN 0.770 nan 8.240 nan 0.000 0.537 144 K N 0.457 120.853 120.400 -0.007 0.000 2.519 144 K HA -0.020 4.300 4.320 0.000 0.000 0.196 144 K C 1.403 177.996 176.600 -0.011 0.000 1.041 144 K CA 0.951 57.232 56.287 -0.011 0.000 0.954 144 K CB -0.108 32.383 32.500 -0.014 0.000 0.774 144 K HN 0.375 nan 8.250 nan 0.000 0.480 145 S N 0.112 115.805 115.700 -0.011 0.000 2.557 145 S HA 0.209 4.679 4.470 0.000 0.000 0.223 145 S C 0.857 175.453 174.600 -0.008 0.000 0.969 145 S CA 0.136 58.329 58.200 -0.012 0.000 0.927 145 S CB 0.790 63.980 63.200 -0.017 0.000 0.806 145 S HN 0.705 nan 8.310 nan 0.000 0.489 146 G N 1.888 110.685 108.800 -0.005 0.000 2.136 146 G HA2 -0.230 3.730 3.960 0.000 0.000 0.242 146 G HA3 -0.230 3.730 3.960 0.000 0.000 0.242 146 G C 0.003 174.903 174.900 -0.000 0.000 0.989 146 G CA -0.193 44.906 45.100 -0.001 0.000 0.682 146 G HN 0.512 nan 8.290 nan 0.000 0.522 147 I N 0.521 121.090 120.570 -0.002 0.000 2.428 147 I HA 0.278 4.448 4.170 0.000 0.000 0.289 147 I C 0.922 177.038 176.117 -0.002 0.000 1.019 147 I CA -0.662 60.638 61.300 0.000 0.000 1.351 147 I CB 1.317 39.317 38.000 0.000 0.000 1.412 147 I HN 0.087 nan 8.210 nan 0.000 0.513 148 K N 5.143 125.543 120.400 -0.001 0.000 2.350 148 K HA 0.217 4.537 4.320 0.000 0.000 0.279 148 K C -0.678 175.908 176.600 -0.023 0.000 1.027 148 K CA -0.497 55.786 56.287 -0.007 0.000 0.969 148 K CB 0.672 33.169 32.500 -0.005 0.000 0.954 148 K HN 0.657 nan 8.250 nan 0.000 0.474 149 c N 2.866 121.437 118.600 -0.047 0.000 2.656 149 c HA 0.115 4.685 4.570 0.000 0.000 0.391 149 c C 0.364 174.379 174.090 -0.125 0.000 1.300 149 c CA -0.449 55.815 56.329 -0.108 0.000 2.302 149 c CB 0.582 42.999 42.510 -0.154 0.000 2.655 149 c HN 0.797 nan 8.230 nan 0.000 0.656 150 Q N 1.900 121.595 119.800 -0.176 0.000 2.241 150 Q HA 0.335 4.675 4.340 0.000 0.000 0.254 150 Q C -2.513 173.321 176.000 -0.277 0.000 0.917 150 Q CA -1.338 54.381 55.803 -0.139 0.000 0.919 150 Q CB 1.130 29.848 28.738 -0.032 0.000 1.237 150 Q HN 0.429 nan 8.270 nan 0.000 0.434 151 P HA -0.081 nan 4.420 nan 0.000 0.266 151 P C -0.586 176.663 177.300 -0.085 0.000 1.195 151 P CA 0.242 63.266 63.100 -0.126 0.000 0.768 151 P CB 0.306 31.993 31.700 -0.021 0.000 0.838 152 W N 1.593 122.933 121.300 0.067 0.000 2.388 152 W HA -0.156 4.504 4.660 0.000 0.000 0.294 152 W C 2.466 179.170 176.519 0.308 0.000 1.212 152 W CA 1.698 59.154 57.345 0.185 0.000 1.271 152 W CB -1.277 28.270 29.460 0.145 0.000 1.126 152 W HN 0.350 nan 8.180 nan 0.000 0.535 153 S N -0.824 115.098 115.700 0.369 0.000 2.442 153 S HA -0.077 4.393 4.470 0.000 0.000 0.236 153 S C 1.236 175.943 174.600 0.178 0.000 1.007 153 S CA 0.730 59.075 58.200 0.241 0.000 0.965 153 S CB -0.607 62.687 63.200 0.157 0.000 0.773 153 S HN 0.057 nan 8.310 nan 0.000 0.504 154 S N -0.066 115.740 115.700 0.177 0.000 2.632 154 S HA 0.507 4.977 4.470 0.000 0.000 0.267 154 S C 0.572 175.260 174.600 0.147 0.000 1.276 154 S CA -0.678 57.591 58.200 0.116 0.000 0.998 154 S CB 0.612 63.852 63.200 0.066 0.000 0.953 154 S HN 0.309 nan 8.310 nan 0.000 0.547 155 M N 2.543 122.181 119.600 0.063 0.000 2.347 155 M HA 0.418 4.898 4.480 0.000 0.000 0.302 155 M C -0.771 175.541 176.300 0.021 0.000 1.051 155 M CA 0.304 55.625 55.300 0.036 0.000 0.988 155 M CB -0.346 32.243 32.600 -0.018 0.000 1.475 155 M HN 0.488 nan 8.290 nan 0.000 0.530 156 I N 2.058 122.639 120.570 0.019 0.000 2.465 156 I HA 0.288 4.458 4.170 0.000 0.000 0.291 156 I C -1.622 174.491 176.117 -0.006 0.000 1.014 156 I CA -1.508 59.780 61.300 -0.020 0.000 1.093 156 I CB 2.797 40.785 38.000 -0.021 0.000 1.267 156 I HN -0.138 nan 8.210 nan 0.000 0.431 157 P HA 0.081 nan 4.420 nan 0.000 0.257 157 P C -0.512 176.507 177.300 -0.469 0.000 1.325 157 P CA 0.352 63.301 63.100 -0.252 0.000 0.850 157 P CB -0.109 31.404 31.700 -0.312 0.000 1.324 158 H N -0.723 118.339 119.070 -0.013 0.000 2.744 158 H HA 0.301 4.857 4.556 -0.000 0.000 0.339 158 H C -0.069 175.221 175.328 -0.064 0.000 1.004 158 H CA -0.631 55.394 56.048 -0.039 0.000 1.257 158 H CB 1.563 31.293 29.762 -0.053 0.000 1.552 158 H HN -0.101 nan 8.280 nan 0.000 0.522 159 E N 4.371 124.607 120.200 0.059 0.000 2.313 159 E HA 0.109 4.459 4.350 0.000 0.000 0.276 159 E C -0.617 175.998 176.600 0.025 0.000 1.031 159 E CA -0.226 56.182 56.400 0.014 0.000 0.857 159 E CB 0.557 30.257 29.700 -0.000 0.000 1.040 159 E HN 0.892 nan 8.360 nan 0.000 0.408 160 H N -0.095 118.919 119.070 -0.094 0.000 2.960 160 H HA 0.202 4.758 4.556 -0.000 0.000 0.323 160 H C -0.521 174.876 175.328 0.115 0.000 1.326 160 H CA -0.359 55.684 56.048 -0.008 0.000 1.124 160 H CB 0.712 30.307 29.762 -0.278 0.000 1.853 160 H HN 0.319 nan 8.280 nan 0.000 0.536 161 S N -0.299 115.506 115.700 0.175 0.000 2.577 161 S HA 0.180 4.650 4.470 0.000 0.000 0.219 161 S C -0.118 174.540 174.600 0.096 0.000 0.962 161 S CA -0.527 57.673 58.200 0.001 0.000 0.921 161 S CB -0.570 62.575 63.200 -0.093 0.000 0.789 161 S HN 0.330 nan 8.310 nan 0.000 0.497 162 F N 2.749 123.158 119.950 0.766 0.000 2.606 162 F HA 0.456 4.983 4.527 -0.000 0.000 0.347 162 F C 0.288 176.498 175.800 0.683 0.000 1.207 162 F CA -0.749 57.767 58.000 0.860 0.000 1.306 162 F CB -0.164 39.427 39.000 0.985 0.000 1.657 162 F HN 0.099 nan 8.300 nan 0.000 0.606 163 L N 2.777 124.297 121.223 0.496 0.000 2.375 163 L HA 0.246 4.586 4.340 0.000 0.000 0.271 163 L C -1.218 175.831 176.870 0.299 0.000 1.107 163 L CA -1.807 53.230 54.840 0.329 0.000 0.806 163 L CB 1.340 43.479 42.059 0.134 0.000 1.146 163 L HN 0.134 nan 8.230 nan 0.000 0.447 164 P HA -0.187 nan 4.420 nan 0.000 0.213 164 P C 1.674 179.039 177.300 0.108 0.000 1.170 164 P CA 1.619 64.801 63.100 0.136 0.000 0.898 164 P CB 0.110 31.871 31.700 0.102 0.000 0.787 165 S N 0.132 115.870 115.700 0.064 0.000 2.393 165 S HA -0.265 4.205 4.470 0.000 0.000 0.234 165 S C 2.050 176.632 174.600 -0.030 0.000 1.064 165 S CA 2.349 60.555 58.200 0.010 0.000 1.088 165 S CB -2.040 61.156 63.200 -0.007 0.000 0.939 165 S HN 0.329 nan 8.310 nan 0.000 0.448 166 S N -0.519 115.144 115.700 -0.061 0.000 2.522 166 S HA 0.113 4.583 4.470 0.000 0.000 0.227 166 S C 0.603 174.986 174.600 -0.362 0.000 0.986 166 S CA 0.071 58.132 58.200 -0.231 0.000 0.929 166 S CB -0.512 62.491 63.200 -0.328 0.000 0.769 166 S HN 0.635 nan 8.310 nan 0.000 0.529 167 Y N 1.689 121.991 120.300 0.004 0.000 2.698 167 Y HA 0.477 5.027 4.550 -0.000 0.000 0.261 167 Y C 1.041 176.927 175.900 -0.023 0.000 1.104 167 Y CA -0.918 57.181 58.100 -0.001 0.000 1.145 167 Y CB -0.407 38.062 38.460 0.014 0.000 1.191 167 Y HN 0.329 nan 8.280 nan 0.000 0.564 168 R N 0.663 121.212 120.500 0.082 0.000 2.566 168 R HA 0.385 4.725 4.340 0.000 0.000 0.273 168 R C 1.487 177.813 176.300 0.044 0.000 0.981 168 R CA 0.921 57.049 56.100 0.046 0.000 1.091 168 R CB -1.065 29.243 30.300 0.014 0.000 0.924 168 R HN 1.062 nan 8.270 nan 0.000 0.411 169 G N -0.660 108.155 108.800 0.025 0.000 2.258 169 G HA2 -0.104 3.856 3.960 0.000 0.000 0.233 169 G HA3 -0.104 3.856 3.960 0.000 0.000 0.233 169 G C 1.280 176.177 174.900 -0.005 0.000 1.006 169 G CA 0.970 46.077 45.100 0.011 0.000 0.620 169 G HN 1.715 nan 8.290 nan 0.000 0.511 170 K N 0.654 121.051 120.400 -0.005 0.000 2.458 170 K HA 0.496 4.816 4.320 0.000 0.000 0.194 170 K C 1.033 177.552 176.600 -0.136 0.000 1.024 170 K CA 1.504 57.749 56.287 -0.071 0.000 1.108 170 K CB -0.507 31.935 32.500 -0.097 0.000 0.846 170 K HN 1.341 nan 8.250 nan 0.000 0.518 171 D N -0.358 119.993 120.400 -0.083 0.000 2.704 171 D HA -0.174 4.466 4.640 0.000 0.000 0.232 171 D C -0.265 175.957 176.300 -0.129 0.000 1.183 171 D CA 0.420 54.378 54.000 -0.070 0.000 0.647 171 D CB -1.905 38.859 40.800 -0.060 0.000 1.013 171 D HN 0.533 nan 8.370 nan 0.000 0.415 172 L N -0.166 120.916 121.223 -0.235 0.000 2.650 172 L HA 0.280 4.620 4.340 0.000 0.000 0.239 172 L C 1.578 178.373 176.870 -0.126 0.000 1.412 172 L CA 0.293 54.819 54.840 -0.523 0.000 1.219 172 L CB -0.955 40.701 42.059 -0.672 0.000 1.534 172 L HN 0.399 nan 8.230 nan 0.000 0.430 173 Q N 0.203 120.033 119.800 0.051 0.000 2.193 173 Q HA 0.464 4.804 4.340 0.000 0.000 0.246 173 Q C 0.769 176.801 176.000 0.053 0.000 0.959 173 Q CA -0.567 55.309 55.803 0.121 0.000 0.904 173 Q CB 1.130 29.954 28.738 0.142 0.000 1.238 173 Q HN 0.433 nan 8.270 nan 0.000 0.469 174 E N 0.280 120.432 120.200 -0.080 0.000 3.440 174 E HA -0.227 4.123 4.350 0.000 0.000 0.328 174 E C -0.071 176.416 176.600 -0.189 0.000 1.514 174 E CA 1.773 57.976 56.400 -0.327 0.000 1.926 174 E CB -0.746 28.317 29.700 -1.061 0.000 1.874 174 E HN 1.194 nan 8.360 nan 0.000 0.471 175 N N 0.388 118.849 118.700 -0.399 0.000 2.433 175 N HA 0.049 4.789 4.740 0.000 0.000 0.270 175 N C -0.872 174.592 175.510 -0.077 0.000 1.354 175 N CA -0.134 52.768 53.050 -0.248 0.000 0.889 175 N CB -0.224 38.128 38.487 -0.224 0.000 1.285 175 N HN 0.130 nan 8.380 nan 0.000 0.503 176 Y N 0.715 121.153 120.300 0.230 0.000 2.425 176 Y HA 0.209 4.759 4.550 -0.000 0.000 0.331 176 Y C 1.332 177.407 175.900 0.291 0.000 1.157 176 Y CA -1.313 56.914 58.100 0.211 0.000 1.372 176 Y CB 0.361 38.914 38.460 0.154 0.000 1.253 176 Y HN 0.077 nan 8.280 nan 0.000 0.536 177 c N 5.697 124.515 118.600 0.363 0.000 2.642 177 c HA 0.314 4.884 4.570 0.000 0.000 0.420 177 c C 0.742 174.974 174.090 0.236 0.000 1.349 177 c CA -0.500 55.952 56.329 0.206 0.000 1.821 177 c CB -1.046 41.518 42.510 0.091 0.000 2.637 177 c HN 0.705 nan 8.230 nan 0.000 0.605 178 R N 2.002 122.492 120.500 -0.017 0.000 2.846 178 R HA 0.425 4.765 4.340 0.000 0.000 0.263 178 R C -0.963 175.108 176.300 -0.381 0.000 1.080 178 R CA -0.746 55.257 56.100 -0.161 0.000 0.961 178 R CB 1.266 31.312 30.300 -0.423 0.000 1.231 178 R HN 0.628 nan 8.270 nan 0.000 0.465 179 N N 1.377 119.934 118.700 -0.238 0.000 2.697 179 N HA 0.166 4.906 4.740 0.000 0.000 0.253 179 N C -2.052 173.411 175.510 -0.078 0.000 1.604 179 N CA -1.340 51.673 53.050 -0.061 0.000 0.772 179 N CB 0.760 39.292 38.487 0.075 0.000 1.267 179 N HN 0.194 nan 8.380 nan 0.000 0.510 180 P HA -0.088 nan 4.420 nan 0.000 0.223 180 P C 0.010 177.268 177.300 -0.069 0.000 1.144 180 P CA 0.886 63.821 63.100 -0.274 0.000 0.783 180 P CB 0.345 31.633 31.700 -0.686 0.000 0.771 181 R N -0.748 119.789 120.500 0.063 0.000 2.613 181 R HA 0.304 4.644 4.340 0.000 0.000 0.361 181 R C 1.034 177.394 176.300 0.100 0.000 1.072 181 R CA 0.169 56.351 56.100 0.137 0.000 1.089 181 R CB -0.182 30.246 30.300 0.212 0.000 1.343 181 R HN 0.019 nan 8.270 nan 0.000 0.571 182 G N 2.503 111.348 108.800 0.076 0.000 2.467 182 G HA2 -0.326 3.634 3.960 0.000 0.000 0.302 182 G HA3 -0.326 3.634 3.960 0.000 0.000 0.302 182 G C -0.168 174.765 174.900 0.055 0.000 0.930 182 G CA 0.705 45.842 45.100 0.061 0.000 1.008 182 G HN 0.484 nan 8.290 nan 0.000 0.512 183 E N 0.366 120.601 120.200 0.059 0.000 2.349 183 E HA 0.552 4.902 4.350 0.000 0.000 0.262 183 E C 0.978 177.587 176.600 0.015 0.000 1.088 183 E CA -0.016 56.397 56.400 0.022 0.000 0.899 183 E CB 0.450 30.137 29.700 -0.022 0.000 1.044 183 E HN 0.561 nan 8.360 nan 0.000 0.420 184 E N 0.240 120.440 120.200 -0.000 0.000 2.442 184 E HA 0.285 4.635 4.350 0.000 0.000 0.260 184 E C 1.097 177.693 176.600 -0.007 0.000 1.148 184 E CA 0.244 56.644 56.400 -0.001 0.000 0.976 184 E CB -0.213 29.483 29.700 -0.007 0.000 0.967 184 E HN 0.813 nan 8.360 nan 0.000 0.454 185 G N -0.916 107.883 108.800 -0.001 0.000 2.213 185 G HA2 0.183 4.143 3.960 0.000 0.000 0.236 185 G HA3 0.183 4.143 3.960 0.000 0.000 0.236 185 G C 1.664 176.583 174.900 0.031 0.000 0.991 185 G CA 0.905 46.006 45.100 0.002 0.000 0.629 185 G HN 2.487 nan 8.290 nan 0.000 0.517 186 G N 0.319 109.144 108.800 0.042 0.000 2.633 186 G HA2 0.010 3.970 3.960 0.000 0.000 0.263 186 G HA3 0.010 3.970 3.960 0.000 0.000 0.263 186 G C -1.562 173.411 174.900 0.121 0.000 1.310 186 G CA 0.312 45.442 45.100 0.049 0.000 0.914 186 G HN 1.025 nan 8.290 nan 0.000 0.569 187 P HA 0.218 nan 4.420 nan 0.000 0.263 187 P C 0.222 177.593 177.300 0.117 0.000 1.175 187 P CA 1.218 64.325 63.100 0.011 0.000 0.761 187 P CB 0.180 31.777 31.700 -0.171 0.000 0.794 188 W N 2.256 123.528 121.300 -0.046 0.000 3.069 188 W HA 0.677 5.338 4.660 0.000 0.000 0.390 188 W C -1.468 175.021 176.519 -0.049 0.000 1.130 188 W CA -0.922 56.376 57.345 -0.077 0.000 1.138 188 W CB 0.438 29.813 29.460 -0.142 0.000 1.497 188 W HN 0.662 nan 8.180 nan 0.000 0.600 189 c N -1.002 117.583 118.600 -0.026 0.000 3.275 189 c HA 0.644 5.214 4.570 0.000 0.000 0.345 189 c C -1.247 172.630 174.090 -0.355 0.000 1.257 189 c CA -0.993 55.013 56.329 -0.539 0.000 1.203 189 c CB 0.577 42.846 42.510 -0.402 0.000 1.492 189 c HN 0.514 nan 8.230 nan 0.000 0.484 190 F N 2.566 122.230 119.950 -0.476 0.000 2.467 190 F HA 0.501 5.028 4.527 -0.000 0.000 0.362 190 F C 1.560 177.224 175.800 -0.227 0.000 1.090 190 F CA 0.808 58.650 58.000 -0.264 0.000 1.202 190 F CB 1.262 40.044 39.000 -0.363 0.000 1.113 190 F HN 0.865 nan 8.300 nan 0.000 0.541 191 T N -0.440 114.119 114.554 0.007 0.000 2.910 191 T HA 0.180 4.530 4.350 0.000 0.000 0.293 191 T C 1.129 175.906 174.700 0.128 0.000 1.015 191 T CA -0.317 61.797 62.100 0.024 0.000 1.094 191 T CB 1.077 69.950 68.868 0.010 0.000 0.968 191 T HN 0.639 nan 8.240 nan 0.000 0.521 192 S N 2.011 117.758 115.700 0.080 0.000 2.603 192 S HA -0.030 4.440 4.470 0.000 0.000 0.229 192 S C 0.818 175.480 174.600 0.103 0.000 0.972 192 S CA -0.270 57.983 58.200 0.087 0.000 0.935 192 S CB -0.572 62.645 63.200 0.030 0.000 0.769 192 S HN 0.803 nan 8.310 nan 0.000 0.536 193 N N 2.659 121.437 118.700 0.131 0.000 2.406 193 N HA 0.284 5.024 4.740 0.000 0.000 0.251 193 N C -2.245 173.384 175.510 0.198 0.000 1.069 193 N CA -2.214 50.902 53.050 0.111 0.000 0.947 193 N CB 1.509 40.038 38.487 0.070 0.000 1.111 193 N HN -0.068 nan 8.380 nan 0.000 0.497 194 P HA -0.110 nan 4.420 nan 0.000 0.217 194 P C 0.941 178.312 177.300 0.119 0.000 1.148 194 P CA 1.720 64.818 63.100 -0.004 0.000 0.828 194 P CB 0.279 31.942 31.700 -0.063 0.000 0.783 195 E N -0.566 119.690 120.200 0.094 0.000 2.274 195 E HA -0.001 4.349 4.350 0.000 0.000 0.194 195 E C 0.874 177.521 176.600 0.080 0.000 0.996 195 E CA 0.797 57.240 56.400 0.072 0.000 0.840 195 E CB -0.773 28.947 29.700 0.033 0.000 0.772 195 E HN 0.085 nan 8.360 nan 0.000 0.491 196 V N 1.207 121.182 119.914 0.102 0.000 2.326 196 V HA 0.341 4.461 4.120 0.000 0.000 0.281 196 V C 1.117 177.180 176.094 -0.052 0.000 1.015 196 V CA -0.420 61.881 62.300 0.002 0.000 0.823 196 V CB 1.141 32.944 31.823 -0.033 0.000 1.009 196 V HN 0.457 nan 8.190 nan 0.000 0.436 197 R N 3.952 124.356 120.500 -0.159 0.000 2.073 197 R HA -0.041 4.299 4.340 0.000 0.000 0.234 197 R C 0.200 176.362 176.300 -0.230 0.000 1.134 197 R CA 1.736 57.549 56.100 -0.479 0.000 0.952 197 R CB 0.191 30.493 30.300 0.003 0.000 0.850 197 R HN 0.787 nan 8.270 nan 0.000 0.433 198 Y N -2.646 117.554 120.300 -0.166 0.000 2.638 198 Y HA 0.605 5.155 4.550 0.000 0.000 0.335 198 Y C -1.369 174.459 175.900 -0.121 0.000 1.155 198 Y CA -1.465 56.533 58.100 -0.170 0.000 1.046 198 Y CB 1.189 39.455 38.460 -0.323 0.000 1.303 198 Y HN 0.080 nan 8.280 nan 0.000 0.460 199 E N 1.150 121.415 120.200 0.108 0.000 2.401 199 E HA 0.561 4.911 4.350 0.000 0.000 0.280 199 E C -1.606 175.076 176.600 0.137 0.000 1.039 199 E CA -1.157 55.273 56.400 0.051 0.000 0.814 199 E CB 2.781 32.464 29.700 -0.028 0.000 1.275 199 E HN 0.986 nan 8.360 nan 0.000 0.448 200 V N -0.367 119.608 119.914 0.101 0.000 3.133 200 V HA 0.559 4.679 4.120 0.000 0.000 0.305 200 V C -0.023 176.101 176.094 0.050 0.000 1.084 200 V CA -0.537 61.831 62.300 0.112 0.000 1.089 200 V CB 0.725 32.587 31.823 0.064 0.000 1.073 200 V HN 0.733 nan 8.190 nan 0.000 0.477 201 c N 2.036 120.652 118.600 0.026 0.000 2.435 201 c HA 0.439 5.009 4.570 0.000 0.000 0.333 201 c C 0.312 174.373 174.090 -0.048 0.000 1.202 201 c CA -0.379 55.939 56.329 -0.018 0.000 1.830 201 c CB 0.816 43.305 42.510 -0.036 0.000 2.326 201 c HN 0.953 nan 8.230 nan 0.000 0.507 202 D N 2.276 122.650 120.400 -0.044 0.000 2.498 202 D HA 0.258 4.898 4.640 0.000 0.000 0.229 202 D C -0.410 175.843 176.300 -0.079 0.000 1.188 202 D CA 0.443 54.414 54.000 -0.050 0.000 1.028 202 D CB -0.097 40.684 40.800 -0.031 0.000 1.087 202 D HN 0.433 nan 8.370 nan 0.000 0.510 203 I N 5.051 125.548 120.570 -0.122 0.000 2.354 203 I HA 0.211 4.381 4.170 0.000 0.000 0.286 203 I C -1.751 174.294 176.117 -0.120 0.000 1.007 203 I CA -1.911 59.286 61.300 -0.173 0.000 1.167 203 I CB 1.902 39.670 38.000 -0.386 0.000 1.320 203 I HN 0.089 nan 8.210 nan 0.000 0.458 204 P HA 0.003 nan 4.420 nan 0.000 0.268 204 P C -0.949 176.328 177.300 -0.038 0.000 1.208 204 P CA -0.236 62.837 63.100 -0.045 0.000 0.777 204 P CB 0.716 32.399 31.700 -0.029 0.000 0.875 205 Q N 0.613 120.398 119.800 -0.024 0.000 2.306 205 Q HA 0.131 4.471 4.340 0.000 0.000 0.241 205 Q C 1.178 177.175 176.000 -0.004 0.000 0.948 205 Q CA -0.218 55.576 55.803 -0.014 0.000 0.886 205 Q CB 0.840 29.572 28.738 -0.011 0.000 1.227 205 Q HN 0.517 nan 8.270 nan 0.000 0.457 206 c N 0.206 118.809 118.600 0.004 0.000 2.464 206 c HA -0.092 4.478 4.570 0.000 0.000 0.278 206 c C 2.685 176.778 174.090 0.004 0.000 1.375 206 c CA 0.837 57.170 56.329 0.007 0.000 1.761 206 c CB -0.908 41.610 42.510 0.014 0.000 1.944 206 c HN 0.968 nan 8.230 nan 0.000 0.509 207 S N 0.967 116.669 115.700 0.003 0.000 2.354 207 S HA -0.110 4.360 4.470 0.000 0.000 0.219 207 S C 0.455 175.055 174.600 -0.000 0.000 1.035 207 S CA 2.109 60.310 58.200 0.002 0.000 1.037 207 S CB -0.025 63.175 63.200 0.001 0.000 0.956 207 S HN 0.683 nan 8.310 nan 0.000 0.428 208 E N 0.000 120.199 120.200 -0.002 0.000 2.725 208 E HA 0.000 4.350 4.350 0.000 0.000 0.291 208 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 208 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440