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_H DATA FIRST_RESID 38 DATA SEQUENCE TIHEFKKSAK TTLIKIDPAL 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 0.000 174.944 174.700 0.407 0.000 1.109 38 T CA 0.000 62.218 62.100 0.197 0.000 1.349 38 T CB 0.000 69.004 68.868 0.228 0.000 0.612 39 I N -0.941 119.808 120.570 0.297 0.000 2.614 39 I HA 0.074 4.244 4.170 0.001 0.000 0.258 39 I C 1.968 178.478 176.117 0.655 0.000 1.189 39 I CA 0.940 62.497 61.300 0.428 0.000 1.462 39 I CB -0.909 37.249 38.000 0.263 0.000 1.092 39 I HN 0.362 nan 8.210 nan 0.000 0.442 40 H N 1.159 120.419 119.070 0.316 0.000 2.543 40 H HA 0.121 4.677 4.556 0.001 0.000 0.269 40 H C 0.875 176.335 175.328 0.221 0.000 1.005 40 H CA 0.110 56.304 56.048 0.243 0.000 1.146 40 H CB 0.322 30.178 29.762 0.156 0.000 1.353 40 H HN 0.543 nan 8.280 nan 0.000 0.595 41 E N 0.026 120.459 120.200 0.389 0.000 2.498 41 E HA 0.098 4.449 4.350 0.001 0.000 0.203 41 E C -0.779 175.821 176.600 -0.000 0.000 1.013 41 E CA -0.194 56.288 56.400 0.136 0.000 0.927 41 E CB 0.646 30.360 29.700 0.024 0.000 1.012 41 E HN 0.163 nan 8.360 nan 0.000 0.482 42 F N 1.269 121.349 119.950 0.215 0.000 2.450 42 F HA 0.303 4.831 4.527 0.001 0.000 0.332 42 F C 0.434 176.303 175.800 0.114 0.000 1.093 42 F CA -1.113 57.005 58.000 0.197 0.000 1.003 42 F CB 1.182 40.373 39.000 0.318 0.000 1.151 42 F HN -0.336 nan 8.300 nan 0.000 0.474 43 K N 2.875 123.397 120.400 0.204 0.000 2.250 43 K HA 0.437 4.758 4.320 0.001 0.000 0.285 43 K C -0.139 176.469 176.600 0.013 0.000 1.097 43 K CA -0.318 56.019 56.287 0.083 0.000 0.913 43 K CB 0.155 32.644 32.500 -0.019 0.000 1.179 43 K HN 0.751 nan 8.250 nan 0.000 0.462 44 K N 1.849 122.211 120.400 -0.064 0.000 2.270 44 K HA 0.172 4.493 4.320 0.001 0.000 0.276 44 K C -0.365 176.128 176.600 -0.178 0.000 1.023 44 K CA -0.352 55.745 56.287 -0.316 0.000 0.955 44 K CB 1.218 33.472 32.500 -0.411 0.000 0.975 44 K HN 0.572 nan 8.250 nan 0.000 0.471 45 S N 1.005 116.564 115.700 -0.235 0.000 2.395 45 S HA 0.541 5.011 4.470 0.001 0.000 0.207 45 S C -0.155 174.358 174.600 -0.144 0.000 1.454 45 S CA -0.297 57.831 58.200 -0.121 0.000 1.211 45 S CB 0.637 63.792 63.200 -0.076 0.000 1.093 45 S HN 1.122 nan 8.310 nan 0.000 0.472 46 A N 2.528 125.273 122.820 -0.124 0.000 2.555 46 A HA 0.390 4.711 4.320 0.001 0.000 0.233 46 A C 0.555 178.042 177.584 -0.161 0.000 1.060 46 A CA 0.187 52.157 52.037 -0.112 0.000 0.759 46 A CB -0.275 18.688 19.000 -0.062 0.000 0.995 46 A HN 0.783 nan 8.150 nan 0.000 0.506 47 K N -0.198 120.079 120.400 -0.206 0.000 3.451 47 K HA -0.139 4.181 4.320 0.001 0.000 0.273 47 K C -0.117 176.227 176.600 -0.426 0.000 0.944 47 K CA 1.700 57.705 56.287 -0.469 0.000 0.734 47 K CB -2.053 29.882 32.500 -0.941 0.000 1.437 47 K HN 0.919 nan 8.250 nan 0.000 0.454 48 T N -1.474 112.991 114.554 -0.149 0.000 2.843 48 T HA 0.769 5.120 4.350 0.001 0.000 0.302 48 T C -0.720 173.945 174.700 -0.059 0.000 1.232 48 T CA -0.412 61.633 62.100 -0.092 0.000 1.009 48 T CB 2.599 71.422 68.868 -0.076 0.000 1.254 48 T HN 0.171 nan 8.240 nan 0.000 0.504 49 T N -0.368 114.111 114.554 -0.124 0.000 2.893 49 T HA 0.620 4.970 4.350 0.001 0.000 0.337 49 T C -1.823 172.765 174.700 -0.188 0.000 1.587 49 T CA -0.358 61.596 62.100 -0.243 0.000 1.066 49 T CB 0.673 69.087 68.868 -0.757 0.000 1.414 49 T HN 0.984 nan 8.240 nan 0.000 0.488 50 L N 2.397 123.499 121.223 -0.201 0.000 2.317 50 L HA 1.008 5.349 4.340 0.001 0.000 0.281 50 L C 0.746 177.425 176.870 -0.320 0.000 1.024 50 L CA -0.714 53.983 54.840 -0.238 0.000 0.810 50 L CB 0.142 42.078 42.059 -0.205 0.000 1.240 50 L HN 1.224 nan 8.230 nan 0.000 0.427 51 I N 1.523 121.951 120.570 -0.237 0.000 2.336 51 I HA 0.764 4.935 4.170 0.001 0.000 0.292 51 I C 0.703 176.666 176.117 -0.256 0.000 0.991 51 I CA -0.608 60.566 61.300 -0.209 0.000 1.227 51 I CB 0.521 38.439 38.000 -0.138 0.000 1.366 51 I HN 1.150 nan 8.210 nan 0.000 0.466 52 K N 4.674 124.935 120.400 -0.231 0.000 2.307 52 K HA 0.677 4.998 4.320 0.001 0.000 0.240 52 K C 0.283 176.770 176.600 -0.188 0.000 1.214 52 K CA 0.419 56.545 56.287 -0.268 0.000 1.149 52 K CB -0.620 31.795 32.500 -0.142 0.000 1.668 52 K HN 2.226 nan 8.250 nan 0.000 0.314 53 I N 1.244 121.697 120.570 -0.195 0.000 2.546 53 I HA 0.352 4.522 4.170 0.001 0.000 0.275 53 I C 0.167 176.205 176.117 -0.132 0.000 1.032 53 I CA 0.013 61.233 61.300 -0.135 0.000 2.040 53 I CB -1.109 36.820 38.000 -0.118 0.000 1.464 53 I HN 0.714 nan 8.210 nan 0.000 0.865 54 D N 2.995 123.318 120.400 -0.128 0.000 2.127 54 D HA 0.175 4.815 4.640 0.001 0.000 0.167 54 D C -3.260 172.991 176.300 -0.081 0.000 1.210 54 D CA -0.584 53.352 54.000 -0.107 0.000 0.976 54 D CB 1.782 42.500 40.800 -0.136 0.000 1.975 54 D HN 0.225 nan 8.370 nan 0.000 0.527 55 P HA 0.352 nan 4.420 nan 0.000 0.264 55 P C -0.174 177.119 177.300 -0.011 0.000 1.537 55 P CA 0.221 63.310 63.100 -0.018 0.000 1.189 55 P CB 0.663 32.359 31.700 -0.007 0.000 1.687 56 A N 1.098 123.911 122.820 -0.011 0.000 1.792 56 A HA 0.392 4.713 4.320 0.001 0.000 0.189 56 A C 0.547 178.142 177.584 0.019 0.000 1.926 56 A CA 0.395 52.432 52.037 -0.000 0.000 1.493 56 A CB -0.276 18.713 19.000 -0.019 0.000 1.554 56 A HN 0.401 nan 8.150 nan 0.000 0.340 57 L N 0.635 121.864 121.223 0.009 0.000 2.343 57 L HA 0.906 5.247 4.340 0.001 0.000 0.275 57 L C 0.388 177.309 176.870 0.086 0.000 1.056 57 L CA -0.287 54.579 54.840 0.044 0.000 0.804 57 L CB -0.387 41.705 42.059 0.055 0.000 1.203 57 L HN 0.899 nan 8.230 nan 0.000 0.440 58 K N 1.507 121.959 120.400 0.086 0.000 2.118 58 K HA 0.917 5.237 4.320 0.001 0.000 0.267 58 K C -0.281 176.417 176.600 0.163 0.000 0.991 58 K CA 0.276 56.671 56.287 0.179 0.000 0.916 58 K CB 0.986 33.688 32.500 0.336 0.000 1.041 58 K HN 2.506 nan 8.250 nan 0.000 0.455 59 I N 0.849 121.593 120.570 0.290 0.000 2.493 59 I HA 0.753 4.924 4.170 0.001 0.000 0.279 59 I C 0.302 176.632 176.117 0.355 0.000 1.045 59 I CA -0.874 60.638 61.300 0.353 0.000 1.106 59 I CB 0.336 38.590 38.000 0.423 0.000 1.216 59 I HN 0.991 nan 8.210 nan 0.000 0.459 60 K N 3.222 123.908 120.400 0.477 0.000 2.316 60 K HA 0.743 5.064 4.320 0.001 0.000 0.289 60 K C 0.329 177.154 176.600 0.375 0.000 1.070 60 K CA 0.164 56.688 56.287 0.395 0.000 0.928 60 K CB 0.105 32.817 32.500 0.354 0.000 1.039 60 K HN 1.730 nan 8.250 nan 0.000 0.480 61 T N -2.215 112.471 114.554 0.220 0.000 2.942 61 T HA 0.914 5.265 4.350 0.001 0.000 0.289 61 T C -0.178 174.583 174.700 0.102 0.000 1.044 61 T CA -0.162 61.974 62.100 0.060 0.000 1.023 61 T CB 1.565 70.447 68.868 0.024 0.000 1.123 61 T HN 1.250 nan 8.240 nan 0.000 0.512 62 K N -0.688 119.702 120.400 -0.017 0.000 2.594 62 K HA 0.709 5.029 4.320 0.001 0.000 0.262 62 K C -0.388 176.204 176.600 -0.014 0.000 0.954 62 K CA -0.448 55.872 56.287 0.054 0.000 0.917 62 K CB -0.232 32.398 32.500 0.216 0.000 1.343 62 K HN 1.292 nan 8.250 nan 0.000 0.428 63 K N 0.343 120.751 120.400 0.013 0.000 2.440 63 K HA 0.710 5.030 4.320 0.001 0.000 0.270 63 K C 0.371 176.993 176.600 0.036 0.000 0.980 63 K CA 0.651 56.947 56.287 0.015 0.000 0.953 63 K CB 0.839 33.351 32.500 0.020 0.000 0.925 63 K HN 1.614 nan 8.250 nan 0.000 0.497 64 V N 0.070 120.020 119.914 0.061 0.000 3.282 64 V HA 0.201 4.321 4.120 0.001 0.000 0.295 64 V C 0.736 176.887 176.094 0.096 0.000 1.451 64 V CA -0.504 61.834 62.300 0.063 0.000 1.062 64 V CB 2.151 33.993 31.823 0.033 0.000 1.128 64 V HN 1.066 nan 8.190 nan 0.000 0.456 65 N N 1.107 119.834 118.700 0.046 0.000 2.131 65 N HA 0.009 4.749 4.740 0.001 0.000 0.190 65 N C 0.682 176.222 175.510 0.050 0.000 1.055 65 N CA 1.913 54.992 53.050 0.049 0.000 0.853 65 N CB 0.044 38.535 38.487 0.007 0.000 1.035 65 N HN 0.955 nan 8.380 nan 0.000 0.440 66 T N -3.252 111.241 114.554 -0.103 0.000 2.952 66 T HA 0.731 5.082 4.350 0.001 0.000 0.286 66 T C 1.065 175.324 174.700 -0.734 0.000 1.024 66 T CA -0.255 61.667 62.100 -0.296 0.000 1.029 66 T CB 1.539 70.288 68.868 -0.198 0.000 1.094 66 T HN 0.255 nan 8.240 nan 0.000 0.515 67 A N 0.780 122.892 122.820 -1.179 0.000 1.969 67 A HA -0.007 4.314 4.320 0.001 0.000 0.218 67 A C 1.737 178.900 177.584 -0.703 0.000 1.169 67 A CA 1.734 52.974 52.037 -1.328 0.000 0.635 67 A CB -1.223 17.180 19.000 -0.997 0.000 0.810 67 A HN 0.937 nan 8.150 nan 0.000 0.445 68 D N -0.187 119.942 120.400 -0.452 0.000 2.133 68 D HA -0.216 4.425 4.640 0.001 0.000 0.195 68 D C 2.106 178.225 176.300 -0.303 0.000 0.997 68 D CA 1.745 55.565 54.000 -0.299 0.000 0.840 68 D CB -0.282 40.408 40.800 -0.183 0.000 0.947 68 D HN 0.616 nan 8.370 nan 0.000 0.452 69 Q N -0.373 119.257 119.800 -0.284 0.000 2.096 69 Q HA -0.167 4.173 4.340 0.001 0.000 0.204 69 Q C 2.325 178.201 176.000 -0.206 0.000 0.982 69 Q CA 1.322 57.011 55.803 -0.191 0.000 0.850 69 Q CB -0.241 28.422 28.738 -0.125 0.000 0.901 69 Q HN 0.414 nan 8.270 nan 0.000 0.422 70 c N 0.292 118.650 118.600 -0.404 0.000 2.413 70 c HA -0.194 4.376 4.570 0.001 0.000 0.277 70 c C 2.870 176.475 174.090 -0.809 0.000 1.228 70 c CA 0.729 56.715 56.329 -0.571 0.000 1.731 70 c CB -1.409 40.339 42.510 -1.270 0.000 2.042 70 c HN 0.649 nan 8.230 nan 0.000 0.468 71 A N 1.435 123.612 122.820 -1.072 0.000 1.859 71 A HA -0.275 4.045 4.320 0.001 0.000 0.217 71 A C 1.682 179.167 177.584 -0.165 0.000 1.198 71 A CA 2.629 54.258 52.037 -0.680 0.000 0.629 71 A CB -1.032 17.763 19.000 -0.341 0.000 0.830 71 A HN 0.585 nan 8.150 nan 0.000 0.446 72 D N -0.739 119.579 120.400 -0.137 0.000 2.106 72 D HA -0.111 4.530 4.640 0.001 0.000 0.191 72 D C 2.512 178.750 176.300 -0.104 0.000 0.997 72 D CA 2.652 56.613 54.000 -0.066 0.000 0.834 72 D CB -0.366 40.384 40.800 -0.082 0.000 0.956 72 D HN 0.466 nan 8.370 nan 0.000 0.448 73 R N 0.246 120.639 120.500 -0.180 0.000 2.127 73 R HA -0.089 4.251 4.340 0.001 0.000 0.238 73 R C 2.337 178.393 176.300 -0.406 0.000 1.134 73 R CA 1.640 57.528 56.100 -0.353 0.000 0.975 73 R CB -1.779 28.193 30.300 -0.546 0.000 0.865 73 R HN 0.468 nan 8.270 nan 0.000 0.447 74 c N -0.941 117.530 118.600 -0.215 0.000 2.486 74 c HA 0.004 4.574 4.570 0.001 0.000 0.279 74 c C 2.744 176.922 174.090 0.147 0.000 1.302 74 c CA 1.608 57.938 56.329 0.001 0.000 1.720 74 c CB -0.562 42.148 42.510 0.332 0.000 2.030 74 c HN 0.622 nan 8.230 nan 0.000 0.490 75 T N 0.773 115.455 114.554 0.213 0.000 2.643 75 T HA -0.142 4.209 4.350 0.001 0.000 0.264 75 T C 1.829 176.559 174.700 0.050 0.000 1.045 75 T CA 1.408 63.614 62.100 0.176 0.000 1.155 75 T CB -0.315 68.664 68.868 0.184 0.000 0.863 75 T HN 0.580 nan 8.240 nan 0.000 0.420 76 R N 1.089 121.584 120.500 -0.010 0.000 2.316 76 R HA 0.146 4.487 4.340 0.001 0.000 0.202 76 R C 0.790 177.037 176.300 -0.089 0.000 1.029 76 R CA 0.255 56.326 56.100 -0.048 0.000 1.018 76 R CB -0.364 29.896 30.300 -0.067 0.000 0.888 76 R HN 0.440 nan 8.270 nan 0.000 0.471 77 N N 0.068 118.696 118.700 -0.119 0.000 2.716 77 N HA -0.220 4.520 4.740 0.001 0.000 0.250 77 N C -0.810 174.551 175.510 -0.247 0.000 1.033 77 N CA 0.961 53.901 53.050 -0.184 0.000 0.727 77 N CB -0.574 37.854 38.487 -0.099 0.000 0.950 77 N HN 0.369 nan 8.380 nan 0.000 0.541 78 K N 0.804 121.035 120.400 -0.283 0.000 2.276 78 K HA 0.555 4.876 4.320 0.001 0.000 0.283 78 K C 1.308 177.696 176.600 -0.354 0.000 1.044 78 K CA 0.073 56.199 56.287 -0.268 0.000 0.944 78 K CB 0.379 32.748 32.500 -0.220 0.000 1.012 78 K HN 1.007 nan 8.250 nan 0.000 0.472 79 G N 0.946 109.577 108.800 -0.282 0.000 2.323 79 G HA2 -0.178 3.783 3.960 0.001 0.000 0.292 79 G HA3 -0.178 3.783 3.960 0.001 0.000 0.292 79 G C -0.132 174.534 174.900 -0.390 0.000 1.040 79 G CA 0.527 45.456 45.100 -0.286 0.000 0.942 79 G HN 0.780 nan 8.290 nan 0.000 0.506 80 L N 0.130 121.085 121.223 -0.447 0.000 2.406 80 L HA 0.405 4.746 4.340 0.001 0.000 0.272 80 L C -1.329 175.154 176.870 -0.644 0.000 0.980 80 L CA -2.135 52.295 54.840 -0.684 0.000 0.831 80 L CB 2.541 44.125 42.059 -0.791 0.000 1.253 80 L HN -0.028 nan 8.230 nan 0.000 0.406 81 P HA 0.044 nan 4.420 nan 0.000 0.263 81 P C -0.803 176.390 177.300 -0.178 0.000 1.386 81 P CA 0.399 63.309 63.100 -0.317 0.000 0.797 81 P CB -0.364 31.260 31.700 -0.127 0.000 1.381 82 F N -4.593 115.343 119.950 -0.024 0.000 3.122 82 F HA 0.424 4.952 4.527 0.001 0.000 0.325 82 F C -0.937 174.839 175.800 -0.040 0.000 1.162 82 F CA -1.472 56.519 58.000 -0.014 0.000 0.876 82 F CB -0.267 38.741 39.000 0.012 0.000 1.429 82 F HN -0.497 nan 8.300 nan 0.000 0.484 83 T N 1.295 116.059 114.554 0.349 0.000 2.737 83 T HA 0.246 4.597 4.350 0.001 0.000 0.296 83 T C -0.362 174.450 174.700 0.188 0.000 0.922 83 T CA -0.184 62.008 62.100 0.153 0.000 1.079 83 T CB 0.224 69.102 68.868 0.016 0.000 0.892 83 T HN 0.861 nan 8.240 nan 0.000 0.514 84 c N 5.813 124.519 118.600 0.177 0.000 2.595 84 c HA 0.209 4.780 4.570 0.001 0.000 0.374 84 c C 1.510 175.633 174.090 0.054 0.000 1.250 84 c CA -0.369 56.087 56.329 0.211 0.000 1.595 84 c CB -1.647 40.987 42.510 0.208 0.000 2.257 84 c HN 0.928 nan 8.230 nan 0.000 0.568 85 K N 3.493 123.837 120.400 -0.093 0.000 2.356 85 K HA 0.372 4.692 4.320 0.001 0.000 0.195 85 K C 0.510 177.176 176.600 0.111 0.000 1.037 85 K CA 0.548 56.724 56.287 -0.184 0.000 1.014 85 K CB 0.332 32.599 32.500 -0.389 0.000 0.815 85 K HN 0.745 nan 8.250 nan 0.000 0.507 86 A N 1.052 123.981 122.820 0.181 0.000 2.597 86 A HA 0.585 4.906 4.320 0.001 0.000 0.292 86 A C -1.908 175.834 177.584 0.263 0.000 1.057 86 A CA -0.930 51.264 52.037 0.262 0.000 0.674 86 A CB 0.802 19.913 19.000 0.184 0.000 1.278 86 A HN 0.173 nan 8.150 nan 0.000 0.416 87 F N -0.544 119.468 119.950 0.103 0.000 2.628 87 F HA 0.756 5.283 4.527 0.001 0.000 0.309 87 F C -1.564 174.199 175.800 -0.062 0.000 1.108 87 F CA -1.095 56.792 58.000 -0.189 0.000 0.971 87 F CB 1.107 39.989 39.000 -0.195 0.000 1.279 87 F HN 0.419 nan 8.300 nan 0.000 0.441 88 V N 4.063 123.966 119.914 -0.018 0.000 2.459 88 V HA 0.415 4.535 4.120 0.001 0.000 0.295 88 V C -1.052 175.197 176.094 0.257 0.000 1.029 88 V CA -0.606 61.777 62.300 0.139 0.000 0.874 88 V CB 1.565 33.475 31.823 0.145 0.000 0.985 88 V HN 0.732 nan 8.190 nan 0.000 0.438 89 F N 3.968 124.046 119.950 0.214 0.000 2.385 89 F HA 0.487 5.014 4.527 0.001 0.000 0.360 89 F C 0.156 176.083 175.800 0.212 0.000 1.122 89 F CA -1.402 56.691 58.000 0.155 0.000 1.090 89 F CB 1.105 40.202 39.000 0.162 0.000 1.150 89 F HN 0.552 nan 8.300 nan 0.000 0.472 90 D N 5.803 125.987 120.400 -0.360 0.000 2.435 90 D HA 0.177 4.817 4.640 0.001 0.000 0.230 90 D C 1.249 177.007 176.300 -0.903 0.000 1.215 90 D CA 0.392 54.176 54.000 -0.359 0.000 0.947 90 D CB 0.985 41.724 40.800 -0.102 0.000 1.048 90 D HN 0.776 nan 8.370 nan 0.000 0.512 91 K N 2.888 122.798 120.400 -0.816 0.000 2.113 91 K HA -0.142 4.178 4.320 0.001 0.000 0.208 91 K C 1.848 178.223 176.600 -0.376 0.000 1.047 91 K CA 1.763 57.672 56.287 -0.630 0.000 0.928 91 K CB -0.766 31.602 32.500 -0.220 0.000 0.716 91 K HN 0.535 nan 8.250 nan 0.000 0.446 92 A N 0.647 123.266 122.820 -0.336 0.000 1.819 92 A HA 0.195 4.515 4.320 0.001 0.000 0.215 92 A C 2.552 180.027 177.584 -0.182 0.000 1.226 92 A CA 2.377 54.282 52.037 -0.220 0.000 0.608 92 A CB -0.967 17.898 19.000 -0.226 0.000 0.877 92 A HN 0.839 nan 8.150 nan 0.000 0.452 93 R N 0.545 120.933 120.500 -0.186 0.000 2.535 93 R HA 0.218 4.558 4.340 0.001 0.000 0.233 93 R C 0.632 176.854 176.300 -0.131 0.000 1.202 93 R CA 0.741 56.769 56.100 -0.120 0.000 1.205 93 R CB -1.792 28.461 30.300 -0.079 0.000 1.153 93 R HN 0.633 nan 8.270 nan 0.000 0.512 94 K N 1.236 121.511 120.400 -0.208 0.000 4.192 94 K HA -0.264 4.057 4.320 0.001 0.000 0.272 94 K C 0.017 176.614 176.600 -0.005 0.000 0.751 94 K CA 1.445 57.635 56.287 -0.162 0.000 0.611 94 K CB -1.215 31.315 32.500 0.050 0.000 1.942 94 K HN 0.935 nan 8.250 nan 0.000 0.413 95 Q N -0.808 118.936 119.800 -0.094 0.000 2.359 95 Q HA 0.472 4.812 4.340 0.001 0.000 0.274 95 Q C -0.771 175.177 176.000 -0.088 0.000 1.074 95 Q CA -1.122 54.656 55.803 -0.043 0.000 0.810 95 Q CB 1.557 30.260 28.738 -0.058 0.000 1.342 95 Q HN 0.225 nan 8.270 nan 0.000 0.427 96 c N 2.300 120.734 118.600 -0.277 0.000 2.534 96 c HA 0.553 5.124 4.570 0.001 0.000 0.385 96 c C -0.391 173.235 174.090 -0.774 0.000 1.264 96 c CA -0.535 55.400 56.329 -0.657 0.000 2.342 96 c CB -0.317 41.285 42.510 -1.514 0.000 2.564 96 c HN 0.741 nan 8.230 nan 0.000 0.603 97 L N 2.830 123.602 121.223 -0.752 0.000 2.462 97 L HA 0.308 4.649 4.340 0.001 0.000 0.255 97 L C -0.539 175.678 176.870 -1.089 0.000 1.076 97 L CA 0.029 54.440 54.840 -0.715 0.000 0.920 97 L CB 0.153 41.948 42.059 -0.440 0.000 1.214 97 L HN 0.689 nan 8.230 nan 0.000 0.472 98 W N 3.133 124.149 121.300 -0.474 0.000 2.356 98 W HA 0.338 4.998 4.660 0.001 0.000 0.311 98 W C -0.527 175.737 176.519 -0.425 0.000 1.328 98 W CA -0.424 56.718 57.345 -0.338 0.000 1.251 98 W CB 0.479 29.921 29.460 -0.031 0.000 1.280 98 W HN 0.194 nan 8.180 nan 0.000 0.524 99 F N 3.940 123.873 119.950 -0.029 0.000 2.480 99 F HA 0.319 4.846 4.527 0.001 0.000 0.329 99 F C -1.390 173.939 175.800 -0.785 0.000 1.091 99 F CA -3.441 54.132 58.000 -0.712 0.000 0.972 99 F CB 0.999 39.142 39.000 -1.428 0.000 1.150 99 F HN 0.061 nan 8.300 nan 0.000 0.467 100 P HA 0.151 nan 4.420 nan 0.000 0.236 100 P C -1.090 176.079 177.300 -0.217 0.000 1.709 100 P CA 0.298 63.054 63.100 -0.573 0.000 0.942 100 P CB -0.343 30.821 31.700 -0.892 0.000 1.615 101 F N -2.014 117.890 119.950 -0.076 0.000 2.926 101 F HA 0.624 5.152 4.527 0.001 0.000 0.321 101 F C -1.387 174.423 175.800 0.017 0.000 1.168 101 F CA -1.406 56.560 58.000 -0.056 0.000 0.890 101 F CB 0.169 39.117 39.000 -0.088 0.000 1.357 101 F HN -0.157 nan 8.300 nan 0.000 0.468 102 N N -1.487 117.401 118.700 0.314 0.000 3.157 102 N HA 0.364 5.105 4.740 0.001 0.000 0.291 102 N C 0.231 175.858 175.510 0.194 0.000 1.515 102 N CA -0.262 52.918 53.050 0.216 0.000 0.807 102 N CB 0.775 39.345 38.487 0.138 0.000 1.672 102 N HN 0.797 nan 8.380 nan 0.000 0.592 103 S N -0.600 115.163 115.700 0.105 0.000 2.423 103 S HA -0.238 4.232 4.470 0.001 0.000 0.238 103 S C 1.295 175.908 174.600 0.021 0.000 1.028 103 S CA 1.392 59.618 58.200 0.043 0.000 1.000 103 S CB -0.719 62.489 63.200 0.014 0.000 0.797 103 S HN 0.588 nan 8.310 nan 0.000 0.487 104 M N 1.509 121.129 119.600 0.033 0.000 2.502 104 M HA 0.240 4.721 4.480 0.001 0.000 0.243 104 M C 0.239 176.550 176.300 0.018 0.000 1.130 104 M CA -0.025 55.284 55.300 0.015 0.000 1.055 104 M CB 0.096 32.705 32.600 0.014 0.000 1.457 104 M HN 0.037 nan 8.290 nan 0.000 0.488 105 S N 1.979 117.702 115.700 0.039 0.000 2.481 105 S HA 0.097 4.567 4.470 0.001 0.000 0.282 105 S C 0.514 175.075 174.600 -0.063 0.000 1.243 105 S CA -0.539 57.671 58.200 0.018 0.000 1.078 105 S CB 0.065 63.313 63.200 0.081 0.000 0.916 105 S HN 0.491 nan 8.310 nan 0.000 0.495 106 S N 2.838 118.506 115.700 -0.055 0.000 2.509 106 S HA 0.442 4.912 4.470 0.001 0.000 0.287 106 S C 1.206 175.727 174.600 -0.131 0.000 1.248 106 S CA -0.104 58.050 58.200 -0.076 0.000 1.089 106 S CB 0.209 63.380 63.200 -0.049 0.000 0.900 106 S HN 1.273 nan 8.310 nan 0.000 0.496 107 G N 1.110 109.812 108.800 -0.162 0.000 2.198 107 G HA2 -0.001 3.960 3.960 0.001 0.000 0.156 107 G HA3 -0.001 3.960 3.960 0.001 0.000 0.156 107 G C -0.136 174.578 174.900 -0.310 0.000 1.012 107 G CA -0.140 44.828 45.100 -0.219 0.000 0.692 107 G HN 2.006 nan 8.290 nan 0.000 0.492 108 V N -4.422 115.323 119.914 -0.282 0.000 3.049 108 V HA 1.066 5.187 4.120 0.001 0.000 0.309 108 V C -0.532 175.458 176.094 -0.174 0.000 1.148 108 V CA -0.332 61.788 62.300 -0.301 0.000 0.990 108 V CB 1.396 32.963 31.823 -0.426 0.000 1.039 108 V HN 1.298 nan 8.190 nan 0.000 0.430 109 K N 2.166 122.474 120.400 -0.153 0.000 2.565 109 K HA 0.711 5.031 4.320 0.001 0.000 0.249 109 K C -0.374 176.172 176.600 -0.091 0.000 0.958 109 K CA -0.449 55.778 56.287 -0.099 0.000 0.806 109 K CB 1.527 33.978 32.500 -0.083 0.000 1.194 109 K HN 1.187 nan 8.250 nan 0.000 0.434 110 K N 0.648 121.010 120.400 -0.065 0.000 2.180 110 K HA 0.610 4.930 4.320 0.001 0.000 0.251 110 K C 0.047 176.630 176.600 -0.030 0.000 1.014 110 K CA -0.358 55.895 56.287 -0.056 0.000 0.913 110 K CB 0.686 33.165 32.500 -0.034 0.000 1.008 110 K HN 0.845 nan 8.250 nan 0.000 0.490 111 E N 0.131 120.320 120.200 -0.018 0.000 2.416 111 E HA 0.247 4.597 4.350 0.001 0.000 0.280 111 E C -1.408 175.247 176.600 0.091 0.000 1.055 111 E CA -1.028 55.398 56.400 0.043 0.000 0.825 111 E CB 0.580 30.301 29.700 0.034 0.000 1.312 111 E HN 0.442 nan 8.360 nan 0.000 0.452 112 F N 0.676 120.625 119.950 -0.001 0.000 2.440 112 F HA 0.574 5.101 4.527 0.001 0.000 0.323 112 F C 0.518 176.346 175.800 0.047 0.000 1.192 112 F CA 1.521 59.516 58.000 -0.009 0.000 1.252 112 F CB 1.520 40.479 39.000 -0.069 0.000 1.214 112 F HN 0.636 nan 8.300 nan 0.000 0.578 113 G N 2.909 111.452 108.800 -0.429 0.000 2.213 113 G HA2 0.052 4.013 3.960 0.001 0.000 0.249 113 G HA3 0.052 4.013 3.960 0.001 0.000 0.249 113 G C -0.168 174.488 174.900 -0.407 0.000 2.618 113 G CA -0.688 44.329 45.100 -0.137 0.000 0.788 113 G HN 0.786 nan 8.290 nan 0.000 0.498 114 H N 1.243 120.231 119.070 -0.137 0.000 2.501 114 H HA -0.209 4.348 4.556 0.001 0.000 0.296 114 H C 2.213 177.438 175.328 -0.172 0.000 1.115 114 H CA 1.979 57.961 56.048 -0.110 0.000 1.242 114 H CB 0.330 30.125 29.762 0.055 0.000 1.363 114 H HN 0.835 nan 8.280 nan 0.000 0.537 115 E N 0.442 120.528 120.200 -0.190 0.000 2.190 115 E HA -0.030 4.320 4.350 0.001 0.000 0.191 115 E C 0.088 176.477 176.600 -0.351 0.000 0.978 115 E CA 0.005 56.200 56.400 -0.341 0.000 0.839 115 E CB -0.045 29.314 29.700 -0.567 0.000 0.787 115 E HN 0.068 nan 8.360 nan 0.000 0.473 116 F N 1.691 121.574 119.950 -0.111 0.000 2.380 116 F HA 0.420 4.947 4.527 0.001 0.000 0.325 116 F C -0.163 175.599 175.800 -0.062 0.000 1.136 116 F CA -0.665 57.282 58.000 -0.088 0.000 1.171 116 F CB 0.783 39.735 39.000 -0.080 0.000 1.230 116 F HN -0.150 nan 8.300 nan 0.000 0.554 117 D N 1.247 121.805 120.400 0.263 0.000 2.763 117 D HA 0.316 4.956 4.640 0.001 0.000 0.235 117 D C -1.592 174.770 176.300 0.105 0.000 1.334 117 D CA -0.368 53.714 54.000 0.137 0.000 0.950 117 D CB 1.636 42.609 40.800 0.289 0.000 1.433 117 D HN 0.262 nan 8.370 nan 0.000 0.580 118 L N 3.584 124.743 121.223 -0.107 0.000 2.305 118 L HA 0.496 4.836 4.340 0.001 0.000 0.281 118 L C -1.545 175.113 176.870 -0.354 0.000 1.085 118 L CA -0.157 54.615 54.840 -0.113 0.000 0.813 118 L CB 0.261 42.278 42.059 -0.071 0.000 1.157 118 L HN 0.335 nan 8.230 nan 0.000 0.436 119 Y N 3.431 123.477 120.300 -0.424 0.000 2.426 119 Y HA 0.430 4.980 4.550 0.001 0.000 0.325 119 Y C -0.238 175.600 175.900 -0.102 0.000 0.989 119 Y CA -0.755 57.071 58.100 -0.456 0.000 1.284 119 Y CB 0.994 38.627 38.460 -1.378 0.000 1.104 119 Y HN 0.564 nan 8.280 nan 0.000 0.481 120 E N 2.110 122.432 120.200 0.203 0.000 2.197 120 E HA 0.130 4.480 4.350 0.001 0.000 0.281 120 E C -0.416 176.348 176.600 0.274 0.000 0.995 120 E CA -0.862 55.677 56.400 0.231 0.000 0.808 120 E CB 1.020 30.784 29.700 0.105 0.000 1.093 120 E HN 0.390 nan 8.360 nan 0.000 0.394 121 N N 2.997 121.849 118.700 0.254 0.000 2.452 121 N HA -0.063 4.678 4.740 0.001 0.000 0.266 121 N C 0.558 176.095 175.510 0.044 0.000 1.209 121 N CA 0.373 53.435 53.050 0.019 0.000 0.929 121 N CB 0.660 39.261 38.487 0.190 0.000 1.063 121 N HN 0.435 nan 8.380 nan 0.000 0.472 122 K N 2.584 122.933 120.400 -0.086 0.000 2.211 122 K HA -0.159 4.161 4.320 0.001 0.000 0.204 122 K C 0.483 177.044 176.600 -0.065 0.000 1.047 122 K CA 1.300 57.550 56.287 -0.061 0.000 0.935 122 K CB 0.145 32.598 32.500 -0.079 0.000 0.728 122 K HN 0.550 nan 8.250 nan 0.000 0.452 123 D N -0.140 120.213 120.400 -0.079 0.000 2.221 123 D HA -0.153 4.487 4.640 0.001 0.000 0.204 123 D C 0.359 176.352 176.300 -0.513 0.000 0.982 123 D CA 1.207 55.046 54.000 -0.268 0.000 0.857 123 D CB -0.035 40.595 40.800 -0.284 0.000 0.934 123 D HN 0.274 nan 8.370 nan 0.000 0.475 124 Y N -0.229 120.064 120.300 -0.010 0.000 2.774 124 Y HA 0.404 4.954 4.550 0.001 0.000 0.305 124 Y C -0.105 175.793 175.900 -0.004 0.000 1.067 124 Y CA -0.336 57.769 58.100 0.009 0.000 1.304 124 Y CB 0.115 38.597 38.460 0.037 0.000 1.209 124 Y HN -0.154 nan 8.280 nan 0.000 0.543 125 I N 0.963 121.542 120.570 0.016 0.000 2.521 125 I HA 0.230 4.401 4.170 0.001 0.000 0.277 125 I C 0.044 176.136 176.117 -0.042 0.000 1.054 125 I CA -0.874 60.412 61.300 -0.023 0.000 1.117 125 I CB 1.024 38.981 38.000 -0.072 0.000 1.217 125 I HN 0.087 nan 8.210 nan 0.000 0.469 126 R N 4.326 124.816 120.500 -0.017 0.000 2.489 126 R HA -0.151 4.190 4.340 0.001 0.000 0.287 126 R C 0.651 176.987 176.300 0.061 0.000 0.902 126 R CA 0.653 56.760 56.100 0.011 0.000 1.136 126 R CB 0.390 30.710 30.300 0.033 0.000 0.872 126 R HN 0.737 nan 8.270 nan 0.000 0.421 127 N N 3.159 121.900 118.700 0.070 0.000 2.204 127 N HA 0.034 4.775 4.740 0.001 0.000 0.219 127 N C -0.483 175.095 175.510 0.114 0.000 1.151 127 N CA -0.382 52.755 53.050 0.145 0.000 0.867 127 N CB -0.076 38.450 38.487 0.065 0.000 1.043 127 N HN 0.485 nan 8.380 nan 0.000 0.516 128 c N -0.146 118.503 118.600 0.082 0.000 2.779 128 c HA 0.885 5.455 4.570 0.001 0.000 0.314 128 c C 0.328 174.439 174.090 0.034 0.000 1.231 128 c CA -1.693 54.645 56.329 0.017 0.000 1.652 128 c CB 0.413 42.924 42.510 0.001 0.000 2.198 128 c HN 0.347 nan 8.230 nan 0.000 0.483 129 I N -0.533 120.023 120.570 -0.023 0.000 2.648 129 I HA 0.741 4.912 4.170 0.001 0.000 0.304 129 I C -0.825 175.293 176.117 0.002 0.000 1.009 129 I CA -1.107 60.191 61.300 -0.003 0.000 1.114 129 I CB 1.485 39.444 38.000 -0.068 0.000 1.293 129 I HN 0.635 nan 8.210 nan 0.000 0.449 130 I N 4.790 125.372 120.570 0.020 0.000 2.328 130 I HA 0.564 4.735 4.170 0.001 0.000 0.287 130 I C 1.005 177.131 176.117 0.015 0.000 1.012 130 I CA -0.137 61.172 61.300 0.015 0.000 1.195 130 I CB 0.721 38.734 38.000 0.021 0.000 1.350 130 I HN 1.114 nan 8.210 nan 0.000 0.464 131 G N 6.169 114.974 108.800 0.008 0.000 2.536 131 G HA2 -0.335 3.626 3.960 0.001 0.000 0.280 131 G HA3 -0.335 3.626 3.960 0.001 0.000 0.280 131 G C 0.710 175.617 174.900 0.011 0.000 1.152 131 G CA 0.281 45.387 45.100 0.010 0.000 0.970 131 G HN 0.631 nan 8.290 nan 0.000 0.549 132 K N 1.750 122.163 120.400 0.022 0.000 2.365 132 K HA 0.333 4.653 4.320 0.001 0.000 0.199 132 K C 1.721 178.343 176.600 0.037 0.000 1.045 132 K CA 1.079 57.384 56.287 0.031 0.000 0.962 132 K CB -0.207 32.320 32.500 0.044 0.000 0.759 132 K HN 2.035 nan 8.250 nan 0.000 0.469 133 G N 1.955 110.778 108.800 0.039 0.000 2.212 133 G HA2 -0.283 3.677 3.960 0.001 0.000 0.255 133 G HA3 -0.283 3.677 3.960 0.001 0.000 0.255 133 G C 0.336 175.292 174.900 0.093 0.000 1.062 133 G CA 0.315 45.450 45.100 0.058 0.000 0.815 133 G HN 0.223 nan 8.290 nan 0.000 0.497 134 R N 0.833 121.379 120.500 0.076 0.000 2.193 134 R HA 0.067 4.408 4.340 0.001 0.000 0.229 134 R C 2.553 178.893 176.300 0.067 0.000 1.110 134 R CA 1.737 57.883 56.100 0.076 0.000 0.988 134 R CB -0.263 30.078 30.300 0.068 0.000 0.871 134 R HN 0.842 nan 8.270 nan 0.000 0.458 135 S N -1.348 114.395 115.700 0.072 0.000 2.554 135 S HA 0.098 4.569 4.470 0.001 0.000 0.226 135 S C 0.026 174.660 174.600 0.057 0.000 0.980 135 S CA -0.829 57.399 58.200 0.047 0.000 0.939 135 S CB -0.274 62.946 63.200 0.033 0.000 0.832 135 S HN 0.289 nan 8.310 nan 0.000 0.486 136 Y N 3.507 123.790 120.300 -0.029 0.000 2.810 136 Y HA 0.185 4.736 4.550 0.001 0.000 0.332 136 Y C 0.572 176.433 175.900 -0.064 0.000 1.243 136 Y CA 0.296 58.371 58.100 -0.042 0.000 1.537 136 Y CB 0.361 38.799 38.460 -0.036 0.000 1.265 136 Y HN 0.180 nan 8.280 nan 0.000 0.572 137 K N 5.137 125.088 120.400 -0.748 0.000 2.826 137 K HA 0.260 4.581 4.320 0.001 0.000 0.206 137 K C 0.560 176.617 176.600 -0.905 0.000 1.116 137 K CA 0.080 55.958 56.287 -0.680 0.000 1.045 137 K CB 0.628 32.931 32.500 -0.328 0.000 0.758 137 K HN 0.853 nan 8.250 nan 0.000 0.465 138 G N 0.725 108.510 108.800 -1.692 0.000 2.570 138 G HA2 0.047 4.007 3.960 0.001 0.000 0.276 138 G HA3 0.047 4.007 3.960 0.001 0.000 0.276 138 G C 0.737 175.218 174.900 -0.698 0.000 1.346 138 G CA -0.016 44.554 45.100 -0.883 0.000 1.034 138 G HN 0.170 nan 8.290 nan 0.000 0.512 139 T N -2.962 111.394 114.554 -0.330 0.000 3.182 139 T HA 0.291 4.642 4.350 0.001 0.000 0.277 139 T C 0.374 175.160 174.700 0.143 0.000 1.013 139 T CA -0.358 61.533 62.100 -0.348 0.000 0.900 139 T CB 0.048 68.773 68.868 -0.238 0.000 1.098 139 T HN 0.228 nan 8.240 nan 0.000 0.543 140 V N 3.662 123.707 119.914 0.219 0.000 2.540 140 V HA 0.269 4.390 4.120 0.001 0.000 0.297 140 V C 1.049 177.290 176.094 0.246 0.000 1.024 140 V CA 0.655 63.082 62.300 0.212 0.000 1.105 140 V CB 0.649 32.576 31.823 0.172 0.000 0.938 140 V HN 0.784 nan 8.190 nan 0.000 0.482 141 S N 4.156 119.961 115.700 0.175 0.000 2.809 141 S HA 0.514 4.984 4.470 0.001 0.000 0.248 141 S C -0.581 174.045 174.600 0.044 0.000 1.071 141 S CA -0.419 57.854 58.200 0.121 0.000 1.059 141 S CB -0.069 63.192 63.200 0.102 0.000 0.923 141 S HN 0.381 nan 8.310 nan 0.000 0.516 142 I N 2.402 122.996 120.570 0.041 0.000 2.647 142 I HA 0.467 4.637 4.170 0.001 0.000 0.295 142 I C 0.493 176.613 176.117 0.006 0.000 1.078 142 I CA -0.168 61.141 61.300 0.016 0.000 1.048 142 I CB 2.360 40.371 38.000 0.019 0.000 1.239 142 I HN 0.364 nan 8.210 nan 0.000 0.421 143 T N 1.117 115.668 114.554 -0.005 0.000 2.816 143 T HA 0.263 4.613 4.350 0.001 0.000 0.282 143 T C 1.160 175.854 174.700 -0.010 0.000 0.993 143 T CA -0.438 61.657 62.100 -0.008 0.000 0.994 143 T CB 0.822 69.680 68.868 -0.017 0.000 1.025 143 T HN 0.654 nan 8.240 nan 0.000 0.529 144 K N 0.323 120.714 120.400 -0.015 0.000 2.020 144 K HA -0.139 4.181 4.320 0.001 0.000 0.212 144 K C 2.219 178.809 176.600 -0.017 0.000 1.050 144 K CA 1.758 58.034 56.287 -0.018 0.000 0.929 144 K CB -0.612 31.874 32.500 -0.023 0.000 0.714 144 K HN 0.582 nan 8.250 nan 0.000 0.443 145 S N -0.516 115.170 115.700 -0.022 0.000 2.595 145 S HA 0.033 4.504 4.470 0.001 0.000 0.235 145 S C 0.945 175.537 174.600 -0.012 0.000 0.974 145 S CA 0.813 59.001 58.200 -0.020 0.000 0.942 145 S CB 0.036 63.220 63.200 -0.027 0.000 0.766 145 S HN 0.678 nan 8.310 nan 0.000 0.536 146 G N 1.315 110.110 108.800 -0.009 0.000 2.136 146 G HA2 -0.253 3.707 3.960 0.001 0.000 0.242 146 G HA3 -0.253 3.707 3.960 0.001 0.000 0.242 146 G C 0.015 174.914 174.900 -0.002 0.000 0.989 146 G CA -0.109 44.989 45.100 -0.003 0.000 0.682 146 G HN 0.536 nan 8.290 nan 0.000 0.522 147 I N 0.381 120.948 120.570 -0.005 0.000 2.428 147 I HA 0.276 4.447 4.170 0.001 0.000 0.289 147 I C 0.933 177.048 176.117 -0.003 0.000 1.019 147 I CA -0.651 60.648 61.300 -0.001 0.000 1.351 147 I CB 1.285 39.285 38.000 0.000 0.000 1.412 147 I HN 0.044 nan 8.210 nan 0.000 0.513 148 K N 5.287 125.685 120.400 -0.002 0.000 2.368 148 K HA 0.202 4.522 4.320 0.001 0.000 0.282 148 K C -0.622 175.962 176.600 -0.025 0.000 1.035 148 K CA -0.512 55.769 56.287 -0.010 0.000 0.973 148 K CB 0.565 33.060 32.500 -0.008 0.000 0.957 148 K HN 0.675 nan 8.250 nan 0.000 0.474 149 c N 3.188 121.757 118.600 -0.052 0.000 2.700 149 c HA 0.043 4.614 4.570 0.001 0.000 0.397 149 c C 0.585 174.603 174.090 -0.120 0.000 1.301 149 c CA -0.371 55.892 56.329 -0.109 0.000 2.219 149 c CB 0.374 42.783 42.510 -0.168 0.000 2.699 149 c HN 0.784 nan 8.230 nan 0.000 0.669 150 Q N 2.222 121.934 119.800 -0.148 0.000 2.235 150 Q HA 0.336 4.676 4.340 0.001 0.000 0.250 150 Q C -2.487 173.368 176.000 -0.243 0.000 0.909 150 Q CA -1.267 54.471 55.803 -0.110 0.000 0.910 150 Q CB 1.070 29.818 28.738 0.017 0.000 1.223 150 Q HN 0.434 nan 8.270 nan 0.000 0.432 151 P HA -0.046 nan 4.420 nan 0.000 0.268 151 P C -0.630 176.638 177.300 -0.054 0.000 1.205 151 P CA 0.116 63.145 63.100 -0.117 0.000 0.771 151 P CB 0.312 31.997 31.700 -0.025 0.000 0.858 152 W N 1.307 122.646 121.300 0.065 0.000 2.402 152 W HA -0.129 4.532 4.660 0.001 0.000 0.286 152 W C 2.410 179.093 176.519 0.274 0.000 1.221 152 W CA 1.588 59.037 57.345 0.174 0.000 1.257 152 W CB -1.101 28.416 29.460 0.096 0.000 1.120 152 W HN 0.343 nan 8.180 nan 0.000 0.551 153 S N -0.969 114.941 115.700 0.350 0.000 2.481 153 S HA -0.019 4.451 4.470 0.001 0.000 0.231 153 S C 1.135 175.825 174.600 0.149 0.000 0.996 153 S CA 0.542 58.875 58.200 0.221 0.000 0.942 153 S CB -0.436 62.851 63.200 0.145 0.000 0.768 153 S HN 0.015 nan 8.310 nan 0.000 0.520 154 S N 0.159 115.952 115.700 0.155 0.000 2.610 154 S HA 0.507 4.977 4.470 0.001 0.000 0.273 154 S C 0.606 175.254 174.600 0.079 0.000 1.274 154 S CA -0.714 57.537 58.200 0.085 0.000 1.023 154 S CB 0.645 63.875 63.200 0.051 0.000 0.962 154 S HN 0.335 nan 8.310 nan 0.000 0.523 155 M N 3.582 123.181 119.600 -0.003 0.000 2.346 155 M HA 0.345 4.826 4.480 0.001 0.000 0.280 155 M C -0.153 176.129 176.300 -0.031 0.000 1.075 155 M CA 0.238 55.506 55.300 -0.054 0.000 0.989 155 M CB -0.708 31.838 32.600 -0.090 0.000 1.447 155 M HN 0.668 nan 8.290 nan 0.000 0.511 156 I N -2.345 118.209 120.570 -0.027 0.000 2.730 156 I HA 0.462 4.632 4.170 0.001 0.000 0.298 156 I C -2.057 174.008 176.117 -0.087 0.000 1.089 156 I CA -1.910 59.346 61.300 -0.074 0.000 1.041 156 I CB 2.585 40.547 38.000 -0.064 0.000 1.235 156 I HN -0.243 nan 8.210 nan 0.000 0.423 157 P HA -0.022 nan 4.420 nan 0.000 0.237 157 P C -0.228 176.764 177.300 -0.513 0.000 1.178 157 P CA 1.044 63.920 63.100 -0.372 0.000 0.766 157 P CB 0.058 31.466 31.700 -0.486 0.000 0.876 158 H N 0.009 119.078 119.070 -0.002 0.000 2.505 158 H HA 0.448 5.005 4.556 0.001 0.000 0.338 158 H C 0.317 175.603 175.328 -0.069 0.000 1.057 158 H CA -0.534 55.495 56.048 -0.032 0.000 1.202 158 H CB 1.236 30.978 29.762 -0.033 0.000 1.466 158 H HN 0.028 nan 8.280 nan 0.000 0.499 159 E N 2.438 122.662 120.200 0.041 0.000 2.289 159 E HA 0.431 4.781 4.350 0.001 0.000 0.278 159 E C -0.397 176.182 176.600 -0.036 0.000 1.032 159 E CA -0.538 55.841 56.400 -0.036 0.000 0.854 159 E CB 0.565 30.252 29.700 -0.020 0.000 1.046 159 E HN 0.902 nan 8.360 nan 0.000 0.409 160 H N -2.443 116.548 119.070 -0.131 0.000 2.948 160 H HA 0.634 5.190 4.556 0.001 0.000 0.315 160 H C 0.298 175.649 175.328 0.037 0.000 1.360 160 H CA -0.100 55.901 56.048 -0.078 0.000 1.125 160 H CB 1.362 30.919 29.762 -0.341 0.000 1.844 160 H HN 0.335 nan 8.280 nan 0.000 0.529 161 S N -0.543 115.257 115.700 0.166 0.000 2.568 161 S HA 0.230 4.700 4.470 0.001 0.000 0.232 161 S C -0.504 174.178 174.600 0.136 0.000 0.975 161 S CA -0.577 57.644 58.200 0.035 0.000 0.949 161 S CB -0.525 62.631 63.200 -0.073 0.000 0.829 161 S HN 0.371 nan 8.310 nan 0.000 0.479 162 F N 3.041 123.419 119.950 0.715 0.000 2.605 162 F HA 0.462 4.990 4.527 0.001 0.000 0.352 162 F C 0.127 176.172 175.800 0.408 0.000 1.236 162 F CA -0.652 57.636 58.000 0.479 0.000 1.267 162 F CB -0.087 39.227 39.000 0.523 0.000 1.632 162 F HN 0.081 nan 8.300 nan 0.000 0.639 163 L N 2.718 124.187 121.223 0.409 0.000 2.334 163 L HA 0.394 4.734 4.340 0.001 0.000 0.272 163 L C -1.454 175.561 176.870 0.241 0.000 1.020 163 L CA -2.115 52.904 54.840 0.298 0.000 0.812 163 L CB 1.274 43.451 42.059 0.198 0.000 1.264 163 L HN 0.073 nan 8.230 nan 0.000 0.439 164 P HA -0.179 nan 4.420 nan 0.000 0.216 164 P C 1.472 178.850 177.300 0.130 0.000 1.154 164 P CA 1.334 64.498 63.100 0.106 0.000 0.865 164 P CB 0.252 31.996 31.700 0.074 0.000 0.789 165 S N -0.502 115.268 115.700 0.116 0.000 2.369 165 S HA -0.191 4.279 4.470 0.001 0.000 0.225 165 S C 2.047 176.692 174.600 0.074 0.000 1.043 165 S CA 2.041 60.288 58.200 0.080 0.000 1.074 165 S CB -1.317 61.923 63.200 0.065 0.000 0.962 165 S HN 0.209 nan 8.310 nan 0.000 0.433 166 S N -0.190 115.586 115.700 0.126 0.000 2.423 166 S HA 0.016 4.486 4.470 0.001 0.000 0.231 166 S C 0.356 174.869 174.600 -0.144 0.000 1.014 166 S CA 0.780 58.986 58.200 0.009 0.000 0.965 166 S CB -0.183 63.062 63.200 0.076 0.000 0.785 166 S HN 0.610 nan 8.310 nan 0.000 0.495 167 Y N 0.983 121.300 120.300 0.028 0.000 2.516 167 Y HA 0.405 4.956 4.550 0.001 0.000 0.341 167 Y C 0.659 176.553 175.900 -0.008 0.000 0.912 167 Y CA -0.925 57.186 58.100 0.019 0.000 1.167 167 Y CB -0.267 38.214 38.460 0.034 0.000 1.195 167 Y HN 0.032 nan 8.280 nan 0.000 0.610 168 R N 0.858 121.413 120.500 0.093 0.000 2.504 168 R HA 0.393 4.733 4.340 0.001 0.000 0.291 168 R C 1.308 177.632 176.300 0.041 0.000 0.974 168 R CA 0.799 56.931 56.100 0.052 0.000 1.077 168 R CB -0.936 29.379 30.300 0.025 0.000 0.926 168 R HN 1.103 nan 8.270 nan 0.000 0.407 169 G N 1.358 110.174 108.800 0.027 0.000 2.284 169 G HA2 -0.217 3.743 3.960 0.001 0.000 0.216 169 G HA3 -0.217 3.743 3.960 0.001 0.000 0.216 169 G C 0.985 175.887 174.900 0.004 0.000 1.009 169 G CA 0.404 45.513 45.100 0.013 0.000 0.625 169 G HN 0.659 nan 8.290 nan 0.000 0.501 170 K N 1.164 121.573 120.400 0.015 0.000 2.546 170 K HA 0.332 4.652 4.320 0.001 0.000 0.198 170 K C 0.683 177.216 176.600 -0.111 0.000 1.028 170 K CA 0.462 56.731 56.287 -0.029 0.000 1.150 170 K CB -0.131 32.370 32.500 0.002 0.000 0.876 170 K HN 0.429 nan 8.250 nan 0.000 0.508 171 D N 0.780 121.132 120.400 -0.079 0.000 2.894 171 D HA -0.226 4.414 4.640 0.001 0.000 0.216 171 D C -1.020 175.190 176.300 -0.151 0.000 1.245 171 D CA 0.473 54.423 54.000 -0.083 0.000 0.728 171 D CB -0.675 40.077 40.800 -0.081 0.000 0.924 171 D HN 0.242 nan 8.370 nan 0.000 0.395 172 L N 2.290 123.371 121.223 -0.237 0.000 2.536 172 L HA 0.176 4.516 4.340 0.001 0.000 0.242 172 L C 0.839 177.610 176.870 -0.164 0.000 1.280 172 L CA -0.470 54.059 54.840 -0.518 0.000 1.221 172 L CB 0.100 41.724 42.059 -0.725 0.000 1.449 172 L HN 0.188 nan 8.230 nan 0.000 0.405 173 Q N 0.418 120.244 119.800 0.042 0.000 2.207 173 Q HA 0.331 4.672 4.340 0.001 0.000 0.237 173 Q C 0.752 176.781 176.000 0.047 0.000 0.998 173 Q CA -0.706 55.167 55.803 0.116 0.000 0.951 173 Q CB 1.030 29.864 28.738 0.159 0.000 1.213 173 Q HN 0.224 nan 8.270 nan 0.000 0.499 174 E N 1.346 121.482 120.200 -0.107 0.000 3.538 174 E HA -0.279 4.072 4.350 0.001 0.000 0.425 174 E C 0.458 176.944 176.600 -0.190 0.000 1.612 174 E CA 1.960 58.177 56.400 -0.305 0.000 1.581 174 E CB -0.930 28.266 29.700 -0.841 0.000 1.518 174 E HN 0.910 nan 8.360 nan 0.000 0.424 175 N N 0.174 118.631 118.700 -0.404 0.000 2.536 175 N HA 0.042 4.783 4.740 0.001 0.000 0.286 175 N C -0.967 174.477 175.510 -0.109 0.000 1.577 175 N CA -0.186 52.712 53.050 -0.254 0.000 0.883 175 N CB -0.334 38.010 38.487 -0.239 0.000 1.390 175 N HN 0.089 nan 8.380 nan 0.000 0.491 176 Y N 0.650 121.079 120.300 0.213 0.000 2.480 176 Y HA 0.180 4.731 4.550 0.001 0.000 0.338 176 Y C 1.381 177.433 175.900 0.252 0.000 1.220 176 Y CA -1.071 57.138 58.100 0.181 0.000 1.430 176 Y CB 0.428 38.953 38.460 0.110 0.000 1.311 176 Y HN 0.100 nan 8.280 nan 0.000 0.575 177 c N 5.370 124.180 118.600 0.350 0.000 2.653 177 c HA 0.439 5.010 4.570 0.001 0.000 0.421 177 c C 0.556 174.781 174.090 0.224 0.000 1.334 177 c CA -0.573 55.875 56.329 0.198 0.000 1.885 177 c CB -0.915 41.677 42.510 0.137 0.000 2.645 177 c HN 0.651 nan 8.230 nan 0.000 0.601 178 R N 2.182 122.674 120.500 -0.014 0.000 2.781 178 R HA 0.388 4.729 4.340 0.001 0.000 0.269 178 R C -0.996 175.121 176.300 -0.306 0.000 1.025 178 R CA -0.674 55.346 56.100 -0.133 0.000 0.914 178 R CB 1.263 31.350 30.300 -0.355 0.000 1.236 178 R HN 0.630 nan 8.270 nan 0.000 0.465 179 N N 2.106 120.744 118.700 -0.104 0.000 2.765 179 N HA 0.169 4.909 4.740 0.001 0.000 0.277 179 N C -1.865 173.684 175.510 0.065 0.000 1.750 179 N CA -1.664 51.440 53.050 0.090 0.000 0.827 179 N CB 0.793 39.371 38.487 0.151 0.000 1.200 179 N HN 0.205 nan 8.380 nan 0.000 0.494 180 P HA -0.147 nan 4.420 nan 0.000 0.217 180 P C 0.552 178.010 177.300 0.263 0.000 1.148 180 P CA 1.145 64.247 63.100 0.003 0.000 0.828 180 P CB 0.504 31.994 31.700 -0.349 0.000 0.783 181 R N -1.387 119.291 120.500 0.297 0.000 2.432 181 R HA 0.278 4.619 4.340 0.001 0.000 0.260 181 R C 1.000 177.412 176.300 0.187 0.000 0.935 181 R CA 0.436 56.719 56.100 0.304 0.000 1.080 181 R CB -0.096 30.414 30.300 0.350 0.000 1.155 181 R HN 0.148 nan 8.270 nan 0.000 0.531 182 G N 2.330 111.226 108.800 0.159 0.000 2.305 182 G HA2 -0.316 3.645 3.960 0.001 0.000 0.287 182 G HA3 -0.316 3.645 3.960 0.001 0.000 0.287 182 G C -0.229 174.728 174.900 0.095 0.000 1.036 182 G CA 0.386 45.554 45.100 0.113 0.000 0.887 182 G HN 0.406 nan 8.290 nan 0.000 0.505 183 E N 0.207 120.468 120.200 0.101 0.000 2.369 183 E HA 0.533 4.883 4.350 0.001 0.000 0.255 183 E C 0.812 177.436 176.600 0.040 0.000 1.172 183 E CA 0.253 56.685 56.400 0.052 0.000 0.932 183 E CB 0.353 30.056 29.700 0.005 0.000 1.040 183 E HN 0.566 nan 8.360 nan 0.000 0.454 184 E N 0.210 120.420 120.200 0.017 0.000 2.152 184 E HA 0.416 4.766 4.350 0.001 0.000 0.285 184 E C 0.634 177.237 176.600 0.005 0.000 1.043 184 E CA 0.098 56.506 56.400 0.014 0.000 0.839 184 E CB 0.547 30.252 29.700 0.007 0.000 1.069 184 E HN 0.725 nan 8.360 nan 0.000 0.399 185 G N 0.970 109.780 108.800 0.018 0.000 3.509 185 G HA2 0.428 4.388 3.960 0.001 0.000 0.220 185 G HA3 0.428 4.388 3.960 0.001 0.000 0.220 185 G C 1.076 176.006 174.900 0.051 0.000 0.951 185 G CA 0.891 46.002 45.100 0.019 0.000 0.844 185 G HN 2.145 nan 8.290 nan 0.000 0.568 186 G N 0.276 109.117 108.800 0.068 0.000 2.752 186 G HA2 0.045 4.005 3.960 0.001 0.000 0.234 186 G HA3 0.045 4.005 3.960 0.001 0.000 0.234 186 G C -2.183 172.812 174.900 0.158 0.000 1.367 186 G CA 0.003 45.147 45.100 0.074 0.000 0.879 186 G HN 0.682 nan 8.290 nan 0.000 0.563 187 P HA 0.251 nan 4.420 nan 0.000 0.266 187 P C 0.256 177.661 177.300 0.176 0.000 1.186 187 P CA 1.148 64.295 63.100 0.079 0.000 0.767 187 P CB 0.222 31.887 31.700 -0.060 0.000 0.820 188 W N 1.340 122.634 121.300 -0.010 0.000 2.962 188 W HA 0.645 5.306 4.660 0.001 0.000 0.405 188 W C -1.595 174.885 176.519 -0.064 0.000 1.121 188 W CA -0.865 56.447 57.345 -0.054 0.000 1.164 188 W CB 0.327 29.736 29.460 -0.085 0.000 1.489 188 W HN 0.706 nan 8.180 nan 0.000 0.599 189 c N -0.991 117.538 118.600 -0.117 0.000 3.224 189 c HA 0.635 5.206 4.570 0.001 0.000 0.348 189 c C -1.110 172.726 174.090 -0.424 0.000 1.242 189 c CA -1.013 54.908 56.329 -0.679 0.000 1.180 189 c CB 0.432 42.643 42.510 -0.499 0.000 1.458 189 c HN 0.517 nan 8.230 nan 0.000 0.485 190 F N 2.443 122.128 119.950 -0.442 0.000 2.443 190 F HA 0.523 5.051 4.527 0.001 0.000 0.353 190 F C 1.558 177.276 175.800 -0.137 0.000 1.101 190 F CA 0.863 58.761 58.000 -0.169 0.000 1.226 190 F CB 1.205 40.072 39.000 -0.222 0.000 1.140 190 F HN 0.886 nan 8.300 nan 0.000 0.557 191 T N -1.122 113.508 114.554 0.127 0.000 2.913 191 T HA 0.241 4.592 4.350 0.001 0.000 0.287 191 T C 1.014 175.833 174.700 0.198 0.000 1.008 191 T CA -0.292 61.868 62.100 0.100 0.000 1.067 191 T CB 1.192 70.096 68.868 0.059 0.000 0.996 191 T HN 0.628 nan 8.240 nan 0.000 0.513 192 S N 1.510 117.266 115.700 0.094 0.000 2.607 192 S HA 0.021 4.491 4.470 0.001 0.000 0.224 192 S C 0.756 175.399 174.600 0.071 0.000 0.969 192 S CA -0.437 57.802 58.200 0.065 0.000 0.927 192 S CB -0.549 62.660 63.200 0.015 0.000 0.772 192 S HN 0.786 nan 8.310 nan 0.000 0.533 193 N N 2.611 121.385 118.700 0.124 0.000 2.420 193 N HA 0.280 5.020 4.740 0.001 0.000 0.249 193 N C -2.217 173.414 175.510 0.201 0.000 1.033 193 N CA -2.034 51.081 53.050 0.109 0.000 0.944 193 N CB 1.573 40.107 38.487 0.078 0.000 1.113 193 N HN -0.058 nan 8.380 nan 0.000 0.502 194 P HA -0.136 nan 4.420 nan 0.000 0.216 194 P C 0.594 178.014 177.300 0.200 0.000 1.153 194 P CA 1.352 64.477 63.100 0.040 0.000 0.858 194 P CB 0.362 32.047 31.700 -0.025 0.000 0.789 195 E N -1.034 119.241 120.200 0.126 0.000 2.418 195 E HA -0.020 4.331 4.350 0.001 0.000 0.197 195 E C -0.144 176.515 176.600 0.098 0.000 1.026 195 E CA 0.483 56.944 56.400 0.102 0.000 0.862 195 E CB 0.100 29.831 29.700 0.051 0.000 0.799 195 E HN 0.085 nan 8.360 nan 0.000 0.518 196 V N 1.479 121.467 119.914 0.124 0.000 2.305 196 V HA 0.185 4.306 4.120 0.001 0.000 0.275 196 V C 0.841 176.881 176.094 -0.091 0.000 1.020 196 V CA -0.510 61.798 62.300 0.014 0.000 0.811 196 V CB 1.266 33.082 31.823 -0.012 0.000 1.031 196 V HN 0.074 nan 8.190 nan 0.000 0.439 197 R N 3.620 123.969 120.500 -0.251 0.000 2.113 197 R HA -0.103 4.237 4.340 0.001 0.000 0.231 197 R C 0.358 176.560 176.300 -0.163 0.000 1.129 197 R CA 2.167 57.876 56.100 -0.651 0.000 0.915 197 R CB 0.065 30.322 30.300 -0.071 0.000 0.837 197 R HN 0.765 nan 8.270 nan 0.000 0.430 198 Y N -1.635 118.589 120.300 -0.127 0.000 2.553 198 Y HA 0.645 5.196 4.550 0.001 0.000 0.347 198 Y C -1.330 174.516 175.900 -0.090 0.000 1.019 198 Y CA -1.569 56.463 58.100 -0.114 0.000 1.032 198 Y CB 1.370 39.684 38.460 -0.244 0.000 1.284 198 Y HN 0.188 nan 8.280 nan 0.000 0.466 199 E N 1.937 122.111 120.200 -0.043 0.000 2.392 199 E HA 0.587 4.938 4.350 0.001 0.000 0.279 199 E C -1.431 175.221 176.600 0.086 0.000 0.964 199 E CA -1.206 55.137 56.400 -0.095 0.000 0.777 199 E CB 2.788 32.422 29.700 -0.109 0.000 1.249 199 E HN 0.890 nan 8.360 nan 0.000 0.449 200 V N -0.172 119.781 119.914 0.065 0.000 3.185 200 V HA 0.449 4.570 4.120 0.001 0.000 0.305 200 V C 0.048 176.174 176.094 0.054 0.000 1.090 200 V CA -0.606 61.764 62.300 0.117 0.000 1.107 200 V CB 0.614 32.477 31.823 0.067 0.000 1.061 200 V HN 0.723 nan 8.190 nan 0.000 0.480 201 c N 1.748 120.373 118.600 0.043 0.000 2.397 201 c HA 0.465 5.035 4.570 0.001 0.000 0.343 201 c C 0.299 174.369 174.090 -0.032 0.000 1.188 201 c CA -0.268 56.060 56.329 -0.002 0.000 1.992 201 c CB 0.714 43.217 42.510 -0.012 0.000 2.358 201 c HN 0.968 nan 8.230 nan 0.000 0.518 202 D N 1.881 122.259 120.400 -0.036 0.000 2.551 202 D HA 0.332 4.972 4.640 0.001 0.000 0.223 202 D C -0.359 175.897 176.300 -0.073 0.000 1.144 202 D CA 0.405 54.378 54.000 -0.045 0.000 1.025 202 D CB -0.201 40.581 40.800 -0.030 0.000 1.085 202 D HN 0.359 nan 8.370 nan 0.000 0.506 203 I N 4.135 124.636 120.570 -0.116 0.000 2.354 203 I HA 0.247 4.418 4.170 0.001 0.000 0.286 203 I C -1.792 174.242 176.117 -0.138 0.000 1.007 203 I CA -2.120 59.073 61.300 -0.178 0.000 1.167 203 I CB 1.564 39.335 38.000 -0.381 0.000 1.320 203 I HN 0.077 nan 8.210 nan 0.000 0.458 204 P HA -0.048 nan 4.420 nan 0.000 0.265 204 P C -0.865 176.399 177.300 -0.060 0.000 1.187 204 P CA -0.077 62.985 63.100 -0.063 0.000 0.766 204 P CB 0.682 32.355 31.700 -0.044 0.000 0.820 205 Q N 1.320 121.095 119.800 -0.041 0.000 2.293 205 Q HA 0.087 4.428 4.340 0.001 0.000 0.251 205 Q C 1.192 177.180 176.000 -0.019 0.000 0.930 205 Q CA -0.125 55.661 55.803 -0.029 0.000 0.893 205 Q CB 1.039 29.764 28.738 -0.021 0.000 1.215 205 Q HN 0.538 nan 8.270 nan 0.000 0.425 206 c N 0.849 119.443 118.600 -0.011 0.000 2.419 206 c HA -0.084 4.486 4.570 0.001 0.000 0.281 206 c C 1.474 175.561 174.090 -0.006 0.000 1.336 206 c CA 0.828 57.154 56.329 -0.005 0.000 1.770 206 c CB -0.701 41.811 42.510 0.003 0.000 1.929 206 c HN 0.736 nan 8.230 nan 0.000 0.509 207 S N 0.807 116.503 115.700 -0.006 0.000 3.170 207 S HA 0.527 4.998 4.470 0.001 0.000 0.257 207 S C -0.565 174.031 174.600 -0.007 0.000 1.284 207 S CA -0.068 58.129 58.200 -0.005 0.000 0.973 207 S CB 0.137 63.335 63.200 -0.003 0.000 1.330 207 S HN 0.436 nan 8.310 nan 0.000 0.493 208 E N 0.000 120.195 120.200 -0.009 0.000 2.725 208 E HA 0.000 4.350 4.350 0.001 0.000 0.291 208 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 208 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440