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 2d4x_1_A DATA FIRST_RESID 50 DATA SEQUENCE VVLSQAQAQN SQYALARTFA TQKVSLEESV LSQVTTAIQT AQEKIVYAGN DATA SEQUENCE GTLSDDDRAS LATDLQGIRD QLMNLANSTD GNGRYIFAGY KTEAAPFDQA DATA SEQUENCE TGGYHGGEKS VTQQVDSART MVIGHTGAQI FNSITSNAVP EPDGSDSEKN DATA SEQUENCE LFVMLDTAIA ALKTPVEGNN VEKEKAAAAI DKTNRGLKNS LNNVLTVRAE DATA SEQUENCE LGTQLSELST LDSL 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 50 V HA 0.000 nan 4.120 nan 0.000 0.244 50 V C 0.000 176.095 176.094 0.001 0.000 1.182 50 V CA 0.000 62.300 62.300 0.000 0.000 1.235 50 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 51 V N 1.569 121.485 119.914 0.004 0.000 2.392 51 V HA -0.258 3.863 4.120 0.001 0.000 0.249 51 V C 2.182 178.281 176.094 0.008 0.000 1.059 51 V CA 2.623 64.927 62.300 0.007 0.000 1.051 51 V CB -0.699 31.130 31.823 0.009 0.000 0.658 51 V HN 0.588 nan 8.190 nan 0.000 0.455 52 L N 1.360 122.588 121.223 0.007 0.000 1.937 52 L HA -0.197 4.144 4.340 0.001 0.000 0.213 52 L C 2.829 179.702 176.870 0.006 0.000 1.077 52 L CA 2.699 57.544 54.840 0.009 0.000 0.758 52 L CB -0.774 41.290 42.059 0.008 0.000 0.888 52 L HN 0.480 nan 8.230 nan 0.000 0.433 53 S N -0.473 115.228 115.700 0.002 0.000 2.393 53 S HA -0.461 4.009 4.470 0.001 0.000 0.235 53 S C 1.989 176.585 174.600 -0.005 0.000 1.061 53 S CA 2.037 60.236 58.200 -0.001 0.000 1.129 53 S CB -1.391 61.807 63.200 -0.003 0.000 1.011 53 S HN 0.774 nan 8.310 nan 0.000 0.436 54 Q N 2.249 122.046 119.800 -0.006 0.000 1.998 54 Q HA -0.249 4.091 4.340 0.001 0.000 0.209 54 Q C 2.351 178.344 176.000 -0.012 0.000 1.002 54 Q CA 2.165 57.961 55.803 -0.012 0.000 0.858 54 Q CB -0.907 27.826 28.738 -0.007 0.000 0.932 54 Q HN 0.677 nan 8.270 nan 0.000 0.416 55 A N 0.888 123.711 122.820 0.005 0.000 1.873 55 A HA -0.292 4.028 4.320 0.001 0.000 0.218 55 A C 2.017 179.611 177.584 0.017 0.000 1.193 55 A CA 2.097 54.146 52.037 0.021 0.000 0.629 55 A CB -0.940 18.080 19.000 0.034 0.000 0.826 55 A HN 0.699 nan 8.150 nan 0.000 0.447 56 Q N -0.956 118.852 119.800 0.012 0.000 2.297 56 Q HA -0.103 4.237 4.340 0.001 0.000 0.208 56 Q C 2.133 178.130 176.000 -0.006 0.000 0.981 56 Q CA 1.182 56.992 55.803 0.012 0.000 0.876 56 Q CB -0.345 28.399 28.738 0.009 0.000 0.921 56 Q HN 0.736 nan 8.270 nan 0.000 0.446 57 A N 0.319 123.124 122.820 -0.026 0.000 1.997 57 A HA -0.073 4.248 4.320 0.001 0.000 0.212 57 A C 1.880 179.400 177.584 -0.108 0.000 1.178 57 A CA 0.322 52.328 52.037 -0.051 0.000 0.698 57 A CB 0.035 19.007 19.000 -0.047 0.000 0.842 57 A HN 0.228 nan 8.150 nan 0.000 0.458 58 Q N 0.308 120.032 119.800 -0.125 0.000 2.079 58 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 58 Q C 1.389 177.153 176.000 -0.393 0.000 0.974 58 Q CA 1.524 57.152 55.803 -0.291 0.000 0.840 58 Q CB -0.190 28.449 28.738 -0.165 0.000 0.898 58 Q HN 0.632 nan 8.270 nan 0.000 0.430 59 N N -0.083 118.596 118.700 -0.035 0.000 2.396 59 N HA -0.056 4.685 4.740 0.001 0.000 0.180 59 N C 1.547 177.097 175.510 0.068 0.000 1.028 59 N CA 0.806 53.955 53.050 0.165 0.000 0.893 59 N CB -0.123 38.461 38.487 0.162 0.000 0.967 59 N HN 0.031 nan 8.380 nan 0.000 0.440 60 S N 0.750 116.441 115.700 -0.015 0.000 2.387 60 S HA -0.017 4.454 4.470 0.001 0.000 0.226 60 S C 1.821 176.401 174.600 -0.034 0.000 1.026 60 S CA 0.672 58.864 58.200 -0.012 0.000 0.972 60 S CB 0.055 63.241 63.200 -0.023 0.000 0.814 60 S HN 0.312 nan 8.310 nan 0.000 0.477 61 Q N 0.142 119.870 119.800 -0.121 0.000 2.049 61 Q HA 0.003 4.344 4.340 0.001 0.000 0.198 61 Q C 1.779 177.738 176.000 -0.068 0.000 0.971 61 Q CA 1.175 56.894 55.803 -0.140 0.000 0.833 61 Q CB -0.399 28.195 28.738 -0.241 0.000 0.896 61 Q HN 0.690 nan 8.270 nan 0.000 0.434 62 Y N 0.543 120.855 120.300 0.021 0.000 2.298 62 Y HA -0.261 4.290 4.550 0.001 0.000 0.287 62 Y C 2.400 178.320 175.900 0.034 0.000 1.164 62 Y CA 0.561 58.678 58.100 0.028 0.000 1.229 62 Y CB -0.271 38.203 38.460 0.024 0.000 0.977 62 Y HN 0.166 nan 8.280 nan 0.000 0.538 63 A N 0.076 122.995 122.820 0.165 0.000 1.972 63 A HA -0.144 4.176 4.320 0.001 0.000 0.219 63 A C 2.171 179.811 177.584 0.093 0.000 1.169 63 A CA 1.363 53.466 52.037 0.110 0.000 0.635 63 A CB -0.828 18.217 19.000 0.075 0.000 0.810 63 A HN 0.496 nan 8.150 nan 0.000 0.446 64 L N -1.092 120.179 121.223 0.079 0.000 2.068 64 L HA -0.098 4.243 4.340 0.001 0.000 0.204 64 L C 3.129 180.072 176.870 0.121 0.000 1.076 64 L CA 0.867 55.753 54.840 0.077 0.000 0.753 64 L CB -0.566 41.515 42.059 0.038 0.000 0.910 64 L HN 0.412 nan 8.230 nan 0.000 0.439 65 A N 0.017 122.914 122.820 0.129 0.000 1.903 65 A HA -0.289 4.032 4.320 0.001 0.000 0.219 65 A C 2.398 180.110 177.584 0.215 0.000 1.191 65 A CA 1.916 54.061 52.037 0.180 0.000 0.638 65 A CB -0.683 18.425 19.000 0.180 0.000 0.823 65 A HN 0.294 nan 8.150 nan 0.000 0.451 66 R N -1.326 119.268 120.500 0.157 0.000 2.096 66 R HA -0.145 4.196 4.340 0.001 0.000 0.240 66 R C 2.276 178.634 176.300 0.097 0.000 1.139 66 R CA 2.065 58.233 56.100 0.113 0.000 0.952 66 R CB -0.763 29.593 30.300 0.092 0.000 0.854 66 R HN 0.586 nan 8.270 nan 0.000 0.436 67 T N 0.351 114.970 114.554 0.109 0.000 2.867 67 T HA -0.139 4.211 4.350 0.001 0.000 0.268 67 T C 1.268 176.034 174.700 0.110 0.000 1.057 67 T CA 1.178 63.331 62.100 0.089 0.000 1.136 67 T CB -0.215 68.704 68.868 0.085 0.000 0.874 67 T HN 0.284 nan 8.240 nan 0.000 0.466 68 F N 1.838 121.802 119.950 0.022 0.000 2.163 68 F HA 0.140 4.668 4.527 0.001 0.000 0.297 68 F C 2.391 178.201 175.800 0.016 0.000 1.094 68 F CA 0.906 58.916 58.000 0.017 0.000 1.290 68 F CB -0.395 38.617 39.000 0.021 0.000 1.017 68 F HN 0.120 nan 8.300 nan 0.000 0.483 69 A N 0.035 122.824 122.820 -0.051 0.000 1.883 69 A HA -0.185 4.136 4.320 0.001 0.000 0.217 69 A C 2.158 179.637 177.584 -0.175 0.000 1.186 69 A CA 2.373 54.318 52.037 -0.152 0.000 0.624 69 A CB -1.501 17.512 19.000 0.022 0.000 0.822 69 A HN 0.452 nan 8.150 nan 0.000 0.444 70 T N 0.808 115.308 114.554 -0.089 0.000 2.720 70 T HA -0.214 4.137 4.350 0.001 0.000 0.268 70 T C 2.102 176.741 174.700 -0.102 0.000 1.037 70 T CA 1.866 63.925 62.100 -0.069 0.000 1.144 70 T CB -0.385 68.469 68.868 -0.025 0.000 0.864 70 T HN 0.847 nan 8.240 nan 0.000 0.444 71 Q N 0.854 120.571 119.800 -0.138 0.000 2.123 71 Q HA -0.050 4.291 4.340 0.001 0.000 0.199 71 Q C 2.204 178.088 176.000 -0.195 0.000 0.966 71 Q CA 1.203 56.924 55.803 -0.137 0.000 0.845 71 Q CB -0.295 28.380 28.738 -0.105 0.000 0.907 71 Q HN 0.268 nan 8.270 nan 0.000 0.439 72 K N 1.489 121.683 120.400 -0.344 0.000 2.002 72 K HA -0.108 4.213 4.320 0.001 0.000 0.209 72 K C 1.984 178.476 176.600 -0.180 0.000 1.048 72 K CA 1.595 57.679 56.287 -0.339 0.000 0.930 72 K CB -0.421 31.737 32.500 -0.569 0.000 0.714 72 K HN 0.132 nan 8.250 nan 0.000 0.438 73 V N 0.530 120.359 119.914 -0.141 0.000 2.407 73 V HA -0.204 3.917 4.120 0.001 0.000 0.248 73 V C 2.220 178.297 176.094 -0.027 0.000 1.055 73 V CA 2.039 64.308 62.300 -0.052 0.000 1.049 73 V CB -0.512 31.293 31.823 -0.029 0.000 0.662 73 V HN 0.327 nan 8.190 nan 0.000 0.455 74 S N -0.016 115.656 115.700 -0.045 0.000 2.383 74 S HA -0.137 4.334 4.470 0.001 0.000 0.227 74 S C 1.856 176.446 174.600 -0.016 0.000 1.026 74 S CA 1.616 59.801 58.200 -0.025 0.000 0.981 74 S CB -0.309 62.873 63.200 -0.030 0.000 0.818 74 S HN 0.472 nan 8.310 nan 0.000 0.472 75 L N 1.998 123.198 121.223 -0.038 0.000 2.056 75 L HA 0.006 4.347 4.340 0.001 0.000 0.207 75 L C 2.015 178.886 176.870 0.002 0.000 1.078 75 L CA 1.784 56.606 54.840 -0.031 0.000 0.749 75 L CB -0.733 41.285 42.059 -0.069 0.000 0.901 75 L HN 0.223 nan 8.230 nan 0.000 0.433 76 E N -0.571 119.628 120.200 -0.002 0.000 2.085 76 E HA -0.313 4.037 4.350 0.001 0.000 0.194 76 E C 2.041 178.745 176.600 0.172 0.000 0.994 76 E CA 1.509 57.977 56.400 0.113 0.000 0.801 76 E CB -0.064 29.724 29.700 0.148 0.000 0.743 76 E HN 0.539 nan 8.360 nan 0.000 0.453 77 E N 0.544 120.796 120.200 0.087 0.000 2.077 77 E HA -0.161 4.190 4.350 0.001 0.000 0.193 77 E C 2.036 178.671 176.600 0.058 0.000 0.989 77 E CA 1.334 57.771 56.400 0.061 0.000 0.800 77 E CB -0.211 29.506 29.700 0.029 0.000 0.746 77 E HN 0.050 nan 8.360 nan 0.000 0.452 78 S N -1.062 114.669 115.700 0.053 0.000 2.356 78 S HA -0.128 4.342 4.470 0.001 0.000 0.223 78 S C 1.988 176.634 174.600 0.076 0.000 1.032 78 S CA 1.401 59.630 58.200 0.047 0.000 1.005 78 S CB -0.411 62.809 63.200 0.033 0.000 0.867 78 S HN 0.206 nan 8.310 nan 0.000 0.449 79 V N 2.071 122.060 119.914 0.125 0.000 2.427 79 V HA -0.102 4.019 4.120 0.001 0.000 0.248 79 V C 2.376 178.580 176.094 0.184 0.000 1.051 79 V CA 1.663 64.078 62.300 0.191 0.000 1.048 79 V CB -0.628 31.377 31.823 0.302 0.000 0.666 79 V HN 0.483 nan 8.190 nan 0.000 0.456 80 L N 0.260 121.582 121.223 0.165 0.000 2.141 80 L HA -0.144 4.196 4.340 0.001 0.000 0.209 80 L C 2.740 179.607 176.870 -0.005 0.000 1.094 80 L CA 1.704 56.566 54.840 0.037 0.000 0.763 80 L CB -0.703 41.345 42.059 -0.017 0.000 0.908 80 L HN 0.515 nan 8.230 nan 0.000 0.437 81 S N -0.077 115.632 115.700 0.016 0.000 2.370 81 S HA -0.273 4.198 4.470 0.001 0.000 0.226 81 S C 1.904 176.507 174.600 0.005 0.000 1.033 81 S CA 1.541 59.742 58.200 0.001 0.000 1.011 81 S CB -0.147 63.058 63.200 0.008 0.000 0.852 81 S HN 0.503 nan 8.310 nan 0.000 0.457 82 Q N 0.018 119.836 119.800 0.031 0.000 2.123 82 Q HA 0.005 4.346 4.340 0.001 0.000 0.199 82 Q C 2.395 178.411 176.000 0.028 0.000 0.966 82 Q CA 1.459 57.283 55.803 0.035 0.000 0.845 82 Q CB -0.314 28.460 28.738 0.060 0.000 0.907 82 Q HN 0.491 nan 8.270 nan 0.000 0.439 83 V N 0.623 120.556 119.914 0.032 0.000 2.295 83 V HA -0.283 3.838 4.120 0.001 0.000 0.246 83 V C 2.194 178.261 176.094 -0.045 0.000 1.049 83 V CA 2.188 64.495 62.300 0.011 0.000 1.024 83 V CB -0.799 31.008 31.823 -0.027 0.000 0.648 83 V HN 0.431 nan 8.190 nan 0.000 0.447 84 T N -0.382 114.133 114.554 -0.064 0.000 2.635 84 T HA -0.239 4.111 4.350 0.001 0.000 0.267 84 T C 1.954 176.621 174.700 -0.055 0.000 1.040 84 T CA 2.338 64.394 62.100 -0.074 0.000 1.156 84 T CB -0.423 68.403 68.868 -0.070 0.000 0.863 84 T HN 0.567 nan 8.240 nan 0.000 0.430 85 T N 1.774 116.308 114.554 -0.034 0.000 2.746 85 T HA -0.027 4.324 4.350 0.001 0.000 0.267 85 T C 2.333 177.016 174.700 -0.028 0.000 1.039 85 T CA 1.165 63.249 62.100 -0.027 0.000 1.142 85 T CB -0.541 68.319 68.868 -0.013 0.000 0.866 85 T HN 0.435 nan 8.240 nan 0.000 0.444 86 A N 1.222 124.030 122.820 -0.019 0.000 1.877 86 A HA -0.035 4.286 4.320 0.001 0.000 0.216 86 A C 2.276 179.836 177.584 -0.041 0.000 1.186 86 A CA 1.310 53.337 52.037 -0.017 0.000 0.620 86 A CB -0.803 18.199 19.000 0.004 0.000 0.822 86 A HN 0.524 nan 8.150 nan 0.000 0.443 87 I N -0.583 119.952 120.570 -0.059 0.000 2.286 87 I HA -0.315 3.856 4.170 0.001 0.000 0.248 87 I C 2.738 178.807 176.117 -0.080 0.000 1.115 87 I CA 1.516 62.767 61.300 -0.082 0.000 1.392 87 I CB -0.407 37.530 38.000 -0.105 0.000 1.065 87 I HN 0.435 nan 8.210 nan 0.000 0.418 88 Q N -0.043 119.713 119.800 -0.073 0.000 2.170 88 Q HA -0.159 4.182 4.340 0.001 0.000 0.203 88 Q C 2.189 178.140 176.000 -0.082 0.000 0.976 88 Q CA 1.918 57.676 55.803 -0.075 0.000 0.858 88 Q CB -0.166 28.535 28.738 -0.062 0.000 0.907 88 Q HN 0.493 nan 8.270 nan 0.000 0.433 89 T N 0.589 115.103 114.554 -0.067 0.000 2.777 89 T HA -0.118 4.232 4.350 0.001 0.000 0.266 89 T C 1.893 176.539 174.700 -0.090 0.000 1.040 89 T CA 1.147 63.206 62.100 -0.068 0.000 1.141 89 T CB -0.219 68.627 68.868 -0.037 0.000 0.868 89 T HN 0.381 nan 8.240 nan 0.000 0.444 90 A N 1.099 123.872 122.820 -0.078 0.000 1.930 90 A HA -0.134 4.187 4.320 0.001 0.000 0.217 90 A C 2.259 179.776 177.584 -0.111 0.000 1.175 90 A CA 1.739 53.729 52.037 -0.080 0.000 0.627 90 A CB -0.701 18.261 19.000 -0.065 0.000 0.815 90 A HN 0.531 nan 8.150 nan 0.000 0.443 91 Q N -0.329 119.401 119.800 -0.117 0.000 2.050 91 Q HA -0.248 4.093 4.340 0.001 0.000 0.202 91 Q C 2.096 177.978 176.000 -0.196 0.000 0.980 91 Q CA 1.965 57.691 55.803 -0.128 0.000 0.840 91 Q CB -0.199 28.474 28.738 -0.109 0.000 0.898 91 Q HN 0.813 nan 8.270 nan 0.000 0.424 92 E N -0.272 119.779 120.200 -0.249 0.000 2.118 92 E HA -0.239 4.112 4.350 0.001 0.000 0.195 92 E C 1.581 177.719 176.600 -0.769 0.000 0.992 92 E CA 1.102 57.224 56.400 -0.464 0.000 0.804 92 E CB 0.141 29.608 29.700 -0.389 0.000 0.741 92 E HN 0.165 nan 8.360 nan 0.000 0.458 93 K N 0.572 120.710 120.400 -0.436 0.000 2.097 93 K HA -0.087 4.233 4.320 0.001 0.000 0.205 93 K C 2.200 178.719 176.600 -0.135 0.000 1.050 93 K CA 0.617 56.750 56.287 -0.257 0.000 0.938 93 K CB -0.282 32.179 32.500 -0.065 0.000 0.718 93 K HN 0.297 nan 8.250 nan 0.000 0.442 94 I N 1.072 121.565 120.570 -0.129 0.000 2.226 94 I HA -0.200 3.970 4.170 0.001 0.000 0.245 94 I C 2.372 178.458 176.117 -0.053 0.000 1.100 94 I CA 0.938 62.198 61.300 -0.066 0.000 1.374 94 I CB -0.844 37.117 38.000 -0.066 0.000 1.057 94 I HN -0.164 nan 8.210 nan 0.000 0.413 95 V N 0.342 120.189 119.914 -0.111 0.000 2.295 95 V HA -0.296 3.825 4.120 0.001 0.000 0.246 95 V C 2.450 178.588 176.094 0.073 0.000 1.049 95 V CA 1.642 63.912 62.300 -0.050 0.000 1.024 95 V CB -0.876 30.892 31.823 -0.091 0.000 0.648 95 V HN 0.231 nan 8.190 nan 0.000 0.447 96 Y N 0.713 121.008 120.300 -0.007 0.000 2.256 96 Y HA -0.159 4.391 4.550 0.001 0.000 0.288 96 Y C 2.503 178.401 175.900 -0.004 0.000 1.155 96 Y CA 0.735 58.832 58.100 -0.005 0.000 1.203 96 Y CB -1.371 37.087 38.460 -0.004 0.000 0.980 96 Y HN 0.254 nan 8.280 nan 0.000 0.530 97 A N -0.263 122.649 122.820 0.154 0.000 2.168 97 A HA 0.089 4.410 4.320 0.001 0.000 0.215 97 A C 2.513 180.130 177.584 0.055 0.000 1.152 97 A CA 1.068 53.156 52.037 0.084 0.000 0.716 97 A CB -1.113 17.918 19.000 0.053 0.000 0.794 97 A HN 0.413 nan 8.150 nan 0.000 0.465 98 G N -0.142 108.691 108.800 0.056 0.000 2.744 98 G HA2 -0.105 3.856 3.960 0.001 0.000 0.211 98 G HA3 -0.105 3.856 3.960 0.001 0.000 0.211 98 G C 0.662 175.583 174.900 0.035 0.000 1.143 98 G CA 0.194 45.316 45.100 0.036 0.000 0.788 98 G HN 0.491 nan 8.290 nan 0.000 0.534 99 N N 1.195 119.922 118.700 0.045 0.000 2.416 99 N HA 0.213 4.954 4.740 0.001 0.000 0.265 99 N C 1.584 177.106 175.510 0.020 0.000 1.195 99 N CA 0.218 53.286 53.050 0.030 0.000 0.943 99 N CB 1.188 39.693 38.487 0.029 0.000 1.115 99 N HN -0.053 nan 8.380 nan 0.000 0.481 100 G N 1.881 110.689 108.800 0.014 0.000 2.535 100 G HA2 -0.208 3.753 3.960 0.001 0.000 0.218 100 G HA3 -0.208 3.753 3.960 0.001 0.000 0.218 100 G C 1.030 175.934 174.900 0.007 0.000 1.122 100 G CA 1.271 46.377 45.100 0.010 0.000 0.769 100 G HN 0.694 nan 8.290 nan 0.000 0.549 101 T N -1.398 113.159 114.554 0.005 0.000 3.105 101 T HA 0.430 4.781 4.350 0.001 0.000 0.253 101 T C 0.804 175.504 174.700 0.000 0.000 1.047 101 T CA -0.530 61.571 62.100 0.001 0.000 0.944 101 T CB -0.099 68.767 68.868 -0.002 0.000 1.016 101 T HN 0.045 nan 8.240 nan 0.000 0.544 102 L N 2.904 124.130 121.223 0.004 0.000 2.490 102 L HA 0.223 4.564 4.340 0.001 0.000 0.274 102 L C 1.152 178.024 176.870 0.003 0.000 1.201 102 L CA -0.409 54.433 54.840 0.003 0.000 0.869 102 L CB 0.483 42.549 42.059 0.011 0.000 1.123 102 L HN 0.325 nan 8.230 nan 0.000 0.484 103 S N 1.632 117.332 115.700 -0.000 0.000 2.566 103 S HA -0.070 4.401 4.470 0.001 0.000 0.280 103 S C 0.937 175.540 174.600 0.005 0.000 1.343 103 S CA -0.439 57.762 58.200 0.001 0.000 1.036 103 S CB 0.644 63.842 63.200 -0.002 0.000 0.866 103 S HN 0.643 nan 8.310 nan 0.000 0.526 104 D N 1.677 122.080 120.400 0.005 0.000 2.219 104 D HA -0.037 4.604 4.640 0.001 0.000 0.205 104 D C 1.214 177.519 176.300 0.008 0.000 0.970 104 D CA 1.068 55.072 54.000 0.007 0.000 0.851 104 D CB -0.169 40.635 40.800 0.007 0.000 0.943 104 D HN 0.606 nan 8.370 nan 0.000 0.488 105 D N 0.244 120.647 120.400 0.006 0.000 2.149 105 D HA -0.095 4.546 4.640 0.001 0.000 0.201 105 D C 1.487 177.792 176.300 0.007 0.000 0.972 105 D CA 0.688 54.692 54.000 0.006 0.000 0.835 105 D CB -0.151 40.651 40.800 0.004 0.000 0.966 105 D HN 0.113 nan 8.370 nan 0.000 0.476 106 D N 0.325 120.728 120.400 0.005 0.000 2.117 106 D HA -0.053 4.587 4.640 0.001 0.000 0.197 106 D C 2.129 178.440 176.300 0.017 0.000 0.987 106 D CA 0.689 54.693 54.000 0.006 0.000 0.829 106 D CB 0.029 40.829 40.800 -0.001 0.000 0.961 106 D HN 0.107 nan 8.370 nan 0.000 0.460 107 R N 0.385 120.896 120.500 0.018 0.000 2.091 107 R HA -0.043 4.298 4.340 0.001 0.000 0.238 107 R C 2.238 178.552 176.300 0.024 0.000 1.136 107 R CA 1.315 57.429 56.100 0.024 0.000 0.959 107 R CB -0.297 30.015 30.300 0.019 0.000 0.856 107 R HN 0.103 nan 8.270 nan 0.000 0.437 108 A N 0.552 123.383 122.820 0.019 0.000 1.930 108 A HA -0.130 4.191 4.320 0.001 0.000 0.217 108 A C 2.194 179.791 177.584 0.021 0.000 1.175 108 A CA 1.593 53.641 52.037 0.018 0.000 0.627 108 A CB -0.376 18.633 19.000 0.014 0.000 0.815 108 A HN 0.225 nan 8.150 nan 0.000 0.443 109 S N 0.038 115.751 115.700 0.022 0.000 2.359 109 S HA -0.128 4.343 4.470 0.001 0.000 0.224 109 S C 1.811 176.432 174.600 0.036 0.000 1.035 109 S CA 1.553 59.768 58.200 0.025 0.000 1.018 109 S CB -0.484 62.729 63.200 0.022 0.000 0.876 109 S HN 0.529 nan 8.310 nan 0.000 0.448 110 L N 1.054 122.303 121.223 0.044 0.000 2.083 110 L HA -0.135 4.205 4.340 0.001 0.000 0.209 110 L C 2.754 179.649 176.870 0.041 0.000 1.083 110 L CA 1.128 56.003 54.840 0.057 0.000 0.752 110 L CB -0.681 41.422 42.059 0.073 0.000 0.899 110 L HN 0.325 nan 8.230 nan 0.000 0.433 111 A N -0.494 122.345 122.820 0.032 0.000 1.933 111 A HA -0.183 4.138 4.320 0.001 0.000 0.218 111 A C 2.372 179.972 177.584 0.026 0.000 1.175 111 A CA 2.251 54.304 52.037 0.027 0.000 0.628 111 A CB -0.814 18.200 19.000 0.023 0.000 0.814 111 A HN 0.363 nan 8.150 nan 0.000 0.444 112 T N 0.221 114.791 114.554 0.026 0.000 2.777 112 T HA -0.113 4.238 4.350 0.001 0.000 0.266 112 T C 1.512 176.228 174.700 0.027 0.000 1.040 112 T CA 1.499 63.614 62.100 0.025 0.000 1.141 112 T CB -0.414 68.467 68.868 0.022 0.000 0.868 112 T HN 0.455 nan 8.240 nan 0.000 0.444 113 D N 1.155 121.573 120.400 0.031 0.000 2.123 113 D HA -0.033 4.608 4.640 0.001 0.000 0.196 113 D C 2.076 178.392 176.300 0.026 0.000 0.992 113 D CA 0.826 54.845 54.000 0.032 0.000 0.833 113 D CB -0.384 40.442 40.800 0.043 0.000 0.954 113 D HN 0.307 nan 8.370 nan 0.000 0.455 114 L N 0.164 121.402 121.223 0.024 0.000 2.109 114 L HA -0.169 4.172 4.340 0.001 0.000 0.207 114 L C 2.446 179.332 176.870 0.027 0.000 1.086 114 L CA 0.712 55.563 54.840 0.018 0.000 0.760 114 L CB -0.209 41.859 42.059 0.014 0.000 0.910 114 L HN -0.018 nan 8.230 nan 0.000 0.437 115 Q N 0.378 120.196 119.800 0.030 0.000 2.124 115 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 115 Q C 2.076 178.097 176.000 0.035 0.000 0.977 115 Q CA 1.957 57.781 55.803 0.035 0.000 0.850 115 Q CB -0.503 28.252 28.738 0.029 0.000 0.901 115 Q HN 0.389 nan 8.270 nan 0.000 0.429 116 G N 0.291 109.109 108.800 0.030 0.000 2.418 116 G HA2 -0.200 3.760 3.960 0.001 0.000 0.217 116 G HA3 -0.200 3.760 3.960 0.001 0.000 0.217 116 G C 1.434 176.353 174.900 0.033 0.000 1.158 116 G CA 0.913 46.031 45.100 0.029 0.000 0.771 116 G HN 0.421 nan 8.290 nan 0.000 0.545 117 I N 0.058 120.646 120.570 0.029 0.000 2.315 117 I HA -0.092 4.079 4.170 0.001 0.000 0.248 117 I C 2.850 178.995 176.117 0.046 0.000 1.117 117 I CA 0.641 61.957 61.300 0.026 0.000 1.404 117 I CB -0.175 37.829 38.000 0.007 0.000 1.071 117 I HN 0.053 nan 8.210 nan 0.000 0.419 118 R N 1.256 121.792 120.500 0.061 0.000 2.091 118 R HA -0.207 4.133 4.340 0.001 0.000 0.238 118 R C 1.568 177.956 176.300 0.146 0.000 1.136 118 R CA 2.069 58.242 56.100 0.122 0.000 0.959 118 R CB -0.545 29.827 30.300 0.120 0.000 0.856 118 R HN 0.324 nan 8.270 nan 0.000 0.437 119 D N 0.584 121.031 120.400 0.078 0.000 2.144 119 D HA -0.127 4.514 4.640 0.001 0.000 0.200 119 D C 2.101 178.431 176.300 0.050 0.000 0.978 119 D CA 0.984 55.012 54.000 0.047 0.000 0.833 119 D CB -0.176 40.640 40.800 0.028 0.000 0.961 119 D HN 0.396 nan 8.370 nan 0.000 0.470 120 Q N 0.137 119.970 119.800 0.055 0.000 2.061 120 Q HA -0.094 4.246 4.340 0.001 0.000 0.204 120 Q C 2.480 178.526 176.000 0.076 0.000 0.984 120 Q CA 0.810 56.647 55.803 0.056 0.000 0.846 120 Q CB -0.128 28.639 28.738 0.047 0.000 0.902 120 Q HN 0.294 nan 8.270 nan 0.000 0.421 121 L N -0.247 121.039 121.223 0.105 0.000 2.083 121 L HA -0.196 4.145 4.340 0.001 0.000 0.209 121 L C 2.486 179.455 176.870 0.164 0.000 1.083 121 L CA 0.749 55.672 54.840 0.138 0.000 0.752 121 L CB -0.252 41.867 42.059 0.101 0.000 0.899 121 L HN 0.350 nan 8.230 nan 0.000 0.433 122 M N 0.185 119.883 119.600 0.163 0.000 2.086 122 M HA -0.186 4.294 4.480 0.001 0.000 0.261 122 M C 1.905 178.143 176.300 -0.103 0.000 1.067 122 M CA 1.800 56.999 55.300 -0.168 0.000 1.116 122 M CB -0.475 31.952 32.600 -0.289 0.000 1.348 122 M HN 0.103 nan 8.290 nan 0.000 0.407 123 N N 0.244 118.941 118.700 -0.005 0.000 2.166 123 N HA -0.099 4.642 4.740 0.001 0.000 0.186 123 N C 1.748 177.312 175.510 0.090 0.000 1.019 123 N CA 1.615 54.691 53.050 0.043 0.000 0.856 123 N CB -0.539 37.979 38.487 0.051 0.000 0.993 123 N HN 0.428 nan 8.380 nan 0.000 0.426 124 L N 0.359 121.642 121.223 0.100 0.000 2.093 124 L HA -0.049 4.292 4.340 0.001 0.000 0.208 124 L C 2.325 179.357 176.870 0.269 0.000 1.085 124 L CA 1.052 56.009 54.840 0.194 0.000 0.755 124 L CB -0.443 41.741 42.059 0.209 0.000 0.904 124 L HN 0.091 nan 8.230 nan 0.000 0.435 125 A N -0.239 122.553 122.820 -0.048 0.000 1.972 125 A HA -0.140 4.181 4.320 0.001 0.000 0.219 125 A C 1.634 179.379 177.584 0.269 0.000 1.169 125 A CA 1.422 53.258 52.037 -0.335 0.000 0.635 125 A CB -0.403 17.611 19.000 -1.642 0.000 0.810 125 A HN 0.408 nan 8.150 nan 0.000 0.446 126 N N 0.745 119.572 118.700 0.212 0.000 2.346 126 N HA 0.111 4.851 4.740 0.001 0.000 0.225 126 N C -0.389 175.369 175.510 0.413 0.000 1.144 126 N CA 0.091 53.341 53.050 0.333 0.000 0.837 126 N CB 0.066 38.678 38.487 0.207 0.000 1.069 126 N HN 0.240 nan 8.380 nan 0.000 0.487 127 S N 0.265 116.169 115.700 0.339 0.000 2.568 127 S HA 0.181 4.652 4.470 0.001 0.000 0.282 127 S C 0.943 175.598 174.600 0.092 0.000 1.338 127 S CA -0.146 58.161 58.200 0.179 0.000 1.045 127 S CB 0.783 64.058 63.200 0.123 0.000 0.873 127 S HN 0.455 nan 8.310 nan 0.000 0.516 128 T N -0.672 113.859 114.554 -0.037 0.000 2.930 128 T HA 0.614 4.965 4.350 0.001 0.000 0.290 128 T C -0.603 174.028 174.700 -0.116 0.000 1.052 128 T CA -1.119 60.888 62.100 -0.155 0.000 1.017 128 T CB 1.232 69.907 68.868 -0.321 0.000 1.137 128 T HN 0.539 nan 8.240 nan 0.000 0.511 129 D N 0.094 120.426 120.400 -0.115 0.000 2.440 129 D HA 0.341 4.982 4.640 0.001 0.000 0.269 129 D C 1.743 178.003 176.300 -0.066 0.000 1.249 129 D CA -0.188 53.763 54.000 -0.081 0.000 1.055 129 D CB -0.430 40.331 40.800 -0.064 0.000 1.104 129 D HN 0.721 nan 8.370 nan 0.000 0.561 130 G N -1.202 107.574 108.800 -0.041 0.000 2.498 130 G HA2 -0.222 3.739 3.960 0.001 0.000 0.219 130 G HA3 -0.222 3.739 3.960 0.001 0.000 0.219 130 G C 0.885 175.768 174.900 -0.028 0.000 1.119 130 G CA 0.203 45.286 45.100 -0.029 0.000 0.766 130 G HN 0.454 nan 8.290 nan 0.000 0.552 131 N N 0.297 118.980 118.700 -0.028 0.000 2.270 131 N HA 0.129 4.870 4.740 0.001 0.000 0.198 131 N C 1.608 177.081 175.510 -0.062 0.000 1.117 131 N CA 0.734 53.767 53.050 -0.027 0.000 0.845 131 N CB 0.587 39.074 38.487 -0.001 0.000 0.980 131 N HN 0.349 nan 8.380 nan 0.000 0.486 132 G N 1.221 109.959 108.800 -0.103 0.000 2.148 132 G HA2 -0.314 3.647 3.960 0.001 0.000 0.254 132 G HA3 -0.314 3.647 3.960 0.001 0.000 0.254 132 G C 0.084 174.819 174.900 -0.275 0.000 0.981 132 G CA -0.196 44.793 45.100 -0.186 0.000 0.670 132 G HN 0.301 nan 8.290 nan 0.000 0.528 133 R N -0.520 119.878 120.500 -0.171 0.000 2.390 133 R HA 0.437 4.778 4.340 0.001 0.000 0.291 133 R C -0.159 176.045 176.300 -0.160 0.000 1.070 133 R CA -0.526 55.498 56.100 -0.127 0.000 1.014 133 R CB 0.537 30.837 30.300 -0.001 0.000 1.007 133 R HN 0.298 nan 8.270 nan 0.000 0.466 134 Y N 2.711 123.023 120.300 0.021 0.000 2.425 134 Y HA -0.010 4.540 4.550 0.001 0.000 0.331 134 Y C 1.818 177.704 175.900 -0.025 0.000 1.157 134 Y CA -0.122 57.990 58.100 0.019 0.000 1.372 134 Y CB 0.601 39.103 38.460 0.071 0.000 1.253 134 Y HN 0.585 nan 8.280 nan 0.000 0.536 135 I N -1.396 119.172 120.570 -0.003 0.000 3.427 135 I HA 0.116 4.287 4.170 0.001 0.000 0.288 135 I C 0.140 176.122 176.117 -0.225 0.000 1.249 135 I CA 0.561 61.721 61.300 -0.234 0.000 1.421 135 I CB 0.096 37.806 38.000 -0.484 0.000 1.086 135 I HN 0.364 nan 8.210 nan 0.000 0.448 136 F N 1.881 122.014 119.950 0.304 0.000 2.975 136 F HA 0.595 5.122 4.527 0.001 0.000 0.311 136 F C 1.204 177.232 175.800 0.380 0.000 1.239 136 F CA -0.448 57.764 58.000 0.354 0.000 1.282 136 F CB 0.864 40.169 39.000 0.508 0.000 1.071 136 F HN 0.092 nan 8.300 nan 0.000 0.516 137 A N -0.249 122.808 122.820 0.396 0.000 2.603 137 A HA 0.616 4.936 4.320 0.001 0.000 0.277 137 A C 1.376 179.099 177.584 0.233 0.000 1.158 137 A CA 0.185 52.407 52.037 0.308 0.000 0.962 137 A CB -0.448 18.660 19.000 0.181 0.000 1.189 137 A HN 0.634 nan 8.150 nan 0.000 0.552 138 G N -0.003 108.911 108.800 0.190 0.000 2.583 138 G HA2 -0.403 3.558 3.960 0.001 0.000 0.292 138 G HA3 -0.403 3.558 3.960 0.001 0.000 0.292 138 G C 0.607 175.481 174.900 -0.043 0.000 1.203 138 G CA 1.023 46.147 45.100 0.040 0.000 0.987 138 G HN 0.546 nan 8.290 nan 0.000 0.554 139 Y N 1.690 122.053 120.300 0.105 0.000 2.544 139 Y HA 0.228 4.779 4.550 0.001 0.000 0.286 139 Y C 1.942 177.886 175.900 0.073 0.000 1.141 139 Y CA 1.217 59.367 58.100 0.082 0.000 1.299 139 Y CB 0.275 38.771 38.460 0.059 0.000 1.030 139 Y HN 0.191 nan 8.280 nan 0.000 0.543 140 K N 1.164 121.674 120.400 0.185 0.000 2.502 140 K HA 0.058 4.379 4.320 0.001 0.000 0.244 140 K C 0.938 177.618 176.600 0.133 0.000 1.249 140 K CA 0.299 56.657 56.287 0.119 0.000 1.193 140 K CB -0.242 32.285 32.500 0.044 0.000 1.674 140 K HN 0.217 nan 8.250 nan 0.000 0.302 141 T N -2.127 112.527 114.554 0.168 0.000 3.160 141 T HA 0.019 4.370 4.350 0.001 0.000 0.257 141 T C 0.833 175.701 174.700 0.281 0.000 1.147 141 T CA 0.408 62.639 62.100 0.219 0.000 1.064 141 T CB 0.102 69.063 68.868 0.155 0.000 0.949 141 T HN 0.169 nan 8.240 nan 0.000 0.526 142 E N 0.746 121.082 120.200 0.228 0.000 2.548 142 E HA 0.534 4.885 4.350 0.001 0.000 0.206 142 E C 0.094 176.843 176.600 0.247 0.000 1.005 142 E CA -0.116 56.415 56.400 0.218 0.000 0.951 142 E CB 1.083 30.850 29.700 0.111 0.000 1.035 142 E HN 0.663 nan 8.360 nan 0.000 0.470 143 A N 0.607 123.545 122.820 0.197 0.000 2.449 143 A HA 0.725 5.046 4.320 0.001 0.000 0.302 143 A C -0.433 176.886 177.584 -0.441 0.000 1.048 143 A CA -0.450 51.589 52.037 0.002 0.000 0.708 143 A CB 1.326 20.292 19.000 -0.058 0.000 1.274 143 A HN 0.062 nan 8.150 nan 0.000 0.410 144 A N 3.612 126.053 122.820 -0.631 0.000 2.548 144 A HA 0.467 4.788 4.320 0.001 0.000 0.247 144 A C -1.013 176.251 177.584 -0.533 0.000 1.067 144 A CA -0.383 51.059 52.037 -0.992 0.000 0.757 144 A CB -0.290 18.468 19.000 -0.403 0.000 0.996 144 A HN 0.607 nan 8.150 nan 0.000 0.504 145 P HA -0.047 nan 4.420 nan 0.000 0.221 145 P C -0.107 176.929 177.300 -0.440 0.000 1.150 145 P CA 1.144 64.024 63.100 -0.367 0.000 0.800 145 P CB 0.070 31.713 31.700 -0.094 0.000 0.787 146 F N 1.376 121.292 119.950 -0.056 0.000 2.495 146 F HA 0.232 4.760 4.527 0.001 0.000 0.327 146 F C 0.827 176.593 175.800 -0.058 0.000 1.103 146 F CA -1.338 56.641 58.000 -0.035 0.000 0.949 146 F CB 1.123 40.008 39.000 -0.191 0.000 1.142 146 F HN -0.192 nan 8.300 nan 0.000 0.457 147 D N 2.333 122.851 120.400 0.197 0.000 2.302 147 D HA 0.045 4.686 4.640 0.001 0.000 0.248 147 D C 0.629 176.912 176.300 -0.030 0.000 1.094 147 D CA -0.261 53.773 54.000 0.057 0.000 0.897 147 D CB 1.795 42.637 40.800 0.070 0.000 1.200 147 D HN 0.576 nan 8.370 nan 0.000 0.429 148 Q N 2.592 122.357 119.800 -0.059 0.000 2.084 148 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 148 Q C 2.050 178.000 176.000 -0.084 0.000 0.978 148 Q CA 2.416 58.163 55.803 -0.094 0.000 0.844 148 Q CB -0.512 28.191 28.738 -0.059 0.000 0.898 148 Q HN 0.697 nan 8.270 nan 0.000 0.426 149 A N -0.768 122.028 122.820 -0.040 0.000 1.877 149 A HA -0.148 4.172 4.320 0.001 0.000 0.216 149 A C 2.160 179.742 177.584 -0.003 0.000 1.186 149 A CA 2.321 54.348 52.037 -0.016 0.000 0.620 149 A CB -0.801 18.197 19.000 -0.003 0.000 0.822 149 A HN 0.601 nan 8.150 nan 0.000 0.443 150 T N -6.172 108.389 114.554 0.012 0.000 2.975 150 T HA 0.438 4.789 4.350 0.001 0.000 0.257 150 T C 1.310 176.048 174.700 0.063 0.000 1.003 150 T CA 1.079 63.208 62.100 0.048 0.000 0.932 150 T CB 0.395 69.307 68.868 0.073 0.000 1.087 150 T HN 1.808 nan 8.240 nan 0.000 0.512 151 G N 1.231 110.018 108.800 -0.021 0.000 2.143 151 G HA2 -0.062 3.899 3.960 0.001 0.000 0.248 151 G HA3 -0.062 3.899 3.960 0.001 0.000 0.248 151 G C 0.491 175.546 174.900 0.260 0.000 0.991 151 G CA -0.106 44.959 45.100 -0.059 0.000 0.689 151 G HN 1.050 nan 8.290 nan 0.000 0.522 152 G N -0.795 108.100 108.800 0.159 0.000 2.491 152 G HA2 0.446 4.407 3.960 0.001 0.000 0.242 152 G HA3 0.446 4.407 3.960 0.001 0.000 0.242 152 G C -0.228 174.521 174.900 -0.251 0.000 1.266 152 G CA -0.073 45.031 45.100 0.007 0.000 0.844 152 G HN 0.783 nan 8.290 nan 0.000 0.571 153 Y N 1.206 121.192 120.300 -0.524 0.000 2.320 153 Y HA 0.403 4.953 4.550 0.001 0.000 0.334 153 Y C 0.805 176.184 175.900 -0.868 0.000 1.055 153 Y CA -0.710 56.923 58.100 -0.778 0.000 1.143 153 Y CB 1.049 39.222 38.460 -0.478 0.000 1.193 153 Y HN 0.596 nan 8.280 nan 0.000 0.477 154 H N 3.380 121.890 119.070 -0.934 0.000 3.078 154 H HA 0.262 4.818 4.556 0.001 0.000 0.263 154 H C 0.788 175.639 175.328 -0.795 0.000 1.177 154 H CA 0.315 55.965 56.048 -0.664 0.000 1.128 154 H CB 0.533 30.059 29.762 -0.392 0.000 1.623 154 H HN 0.805 nan 8.280 nan 0.000 0.592 155 G N 0.153 108.111 108.800 -1.404 0.000 2.508 155 G HA2 0.371 4.332 3.960 0.001 0.000 0.278 155 G HA3 0.371 4.332 3.960 0.001 0.000 0.278 155 G C 0.419 175.057 174.900 -0.437 0.000 1.389 155 G CA -0.037 44.594 45.100 -0.781 0.000 1.050 155 G HN 0.224 nan 8.290 nan 0.000 0.522 156 G N -1.716 107.068 108.800 -0.026 0.000 2.503 156 G HA2 0.390 4.351 3.960 0.001 0.000 0.257 156 G HA3 0.390 4.351 3.960 0.001 0.000 0.257 156 G C 0.341 175.398 174.900 0.262 0.000 1.214 156 G CA -0.052 45.122 45.100 0.123 0.000 0.839 156 G HN 0.420 nan 8.290 nan 0.000 0.559 157 E N -0.428 119.894 120.200 0.203 0.000 2.251 157 E HA 0.082 4.433 4.350 0.001 0.000 0.194 157 E C 0.741 177.435 176.600 0.157 0.000 0.964 157 E CA 0.425 56.944 56.400 0.198 0.000 0.868 157 E CB 0.182 29.966 29.700 0.140 0.000 0.828 157 E HN 0.276 nan 8.360 nan 0.000 0.481 158 K N 1.216 121.718 120.400 0.171 0.000 2.249 158 K HA 0.212 4.533 4.320 0.001 0.000 0.280 158 K C 0.187 176.872 176.600 0.141 0.000 1.033 158 K CA -0.262 56.127 56.287 0.169 0.000 0.946 158 K CB 0.904 33.533 32.500 0.216 0.000 1.005 158 K HN 0.059 nan 8.250 nan 0.000 0.469 159 S N 0.198 115.942 115.700 0.075 0.000 2.585 159 S HA 0.210 4.680 4.470 0.001 0.000 0.273 159 S C 0.343 174.896 174.600 -0.079 0.000 1.339 159 S CA -0.972 57.210 58.200 -0.030 0.000 1.028 159 S CB 0.645 63.801 63.200 -0.073 0.000 0.906 159 S HN 0.235 nan 8.310 nan 0.000 0.528 160 V N 3.346 123.105 119.914 -0.258 0.000 2.488 160 V HA 0.422 4.543 4.120 0.001 0.000 0.277 160 V C 0.935 176.979 176.094 -0.084 0.000 1.046 160 V CA -0.290 61.765 62.300 -0.409 0.000 0.986 160 V CB 0.246 31.791 31.823 -0.464 0.000 0.989 160 V HN 1.134 nan 8.190 nan 0.000 0.475 161 T N 2.681 117.293 114.554 0.096 0.000 2.950 161 T HA 0.794 5.145 4.350 0.001 0.000 0.288 161 T C -0.714 174.072 174.700 0.143 0.000 1.035 161 T CA -0.849 61.312 62.100 0.101 0.000 1.028 161 T CB 2.242 71.177 68.868 0.111 0.000 1.109 161 T HN 0.555 nan 8.240 nan 0.000 0.514 162 Q N 0.353 120.223 119.800 0.116 0.000 2.320 162 Q HA 0.294 4.635 4.340 0.001 0.000 0.272 162 Q C -1.600 174.468 176.000 0.113 0.000 1.023 162 Q CA -0.573 55.312 55.803 0.137 0.000 0.855 162 Q CB 1.869 30.715 28.738 0.181 0.000 1.367 162 Q HN 0.592 nan 8.270 nan 0.000 0.406 163 Q N 2.823 122.699 119.800 0.126 0.000 2.281 163 Q HA 0.092 4.433 4.340 0.001 0.000 0.267 163 Q C -0.002 176.096 176.000 0.162 0.000 1.053 163 Q CA 0.167 56.051 55.803 0.134 0.000 0.905 163 Q CB 1.583 30.437 28.738 0.193 0.000 1.195 163 Q HN 0.640 nan 8.270 nan 0.000 0.398 164 V N 2.322 122.264 119.914 0.048 0.000 2.788 164 V HA 0.088 4.209 4.120 0.001 0.000 0.241 164 V C -0.335 175.635 176.094 -0.207 0.000 1.083 164 V CA 1.098 63.410 62.300 0.021 0.000 1.103 164 V CB 0.814 32.641 31.823 0.006 0.000 0.800 164 V HN 0.655 nan 8.190 nan 0.000 0.476 165 D N -2.038 118.085 120.400 -0.461 0.000 2.753 165 D HA 0.413 5.054 4.640 0.001 0.000 0.224 165 D C 0.691 176.545 176.300 -0.743 0.000 1.213 165 D CA 0.247 53.741 54.000 -0.844 0.000 0.833 165 D CB 2.366 42.943 40.800 -0.371 0.000 1.607 165 D HN -0.069 nan 8.370 nan 0.000 0.463 166 S N 0.627 115.828 115.700 -0.832 0.000 2.451 166 S HA -0.366 4.105 4.470 0.001 0.000 0.272 166 S C 1.850 176.359 174.600 -0.151 0.000 1.136 166 S CA 2.317 60.361 58.200 -0.260 0.000 1.209 166 S CB -0.246 62.903 63.200 -0.085 0.000 1.130 166 S HN 0.615 nan 8.310 nan 0.000 0.440 167 A N 2.087 124.816 122.820 -0.151 0.000 1.841 167 A HA -0.105 4.216 4.320 0.001 0.000 0.216 167 A C 1.221 178.762 177.584 -0.072 0.000 1.199 167 A CA 1.516 53.501 52.037 -0.086 0.000 0.621 167 A CB -0.501 18.453 19.000 -0.076 0.000 0.835 167 A HN 0.713 nan 8.150 nan 0.000 0.445 168 R N -1.668 118.777 120.500 -0.093 0.000 2.596 168 R HA 0.629 4.969 4.340 0.001 0.000 0.267 168 R C -1.136 175.143 176.300 -0.035 0.000 1.026 168 R CA -0.073 55.995 56.100 -0.054 0.000 1.087 168 R CB 0.417 30.688 30.300 -0.048 0.000 1.132 168 R HN -0.010 nan 8.270 nan 0.000 0.531 169 T N 1.872 116.422 114.554 -0.007 0.000 3.141 169 T HA 0.223 4.574 4.350 0.001 0.000 0.377 169 T C -0.727 173.983 174.700 0.017 0.000 1.258 169 T CA -0.522 61.589 62.100 0.017 0.000 1.263 169 T CB 0.362 69.245 68.868 0.026 0.000 1.066 169 T HN 0.518 nan 8.240 nan 0.000 0.546 170 M N 4.299 123.909 119.600 0.018 0.000 2.162 170 M HA 0.379 4.860 4.480 0.001 0.000 0.356 170 M C -0.353 175.951 176.300 0.007 0.000 1.303 170 M CA -0.324 54.983 55.300 0.012 0.000 1.116 170 M CB 0.462 33.070 32.600 0.012 0.000 1.632 170 M HN 0.160 nan 8.290 nan 0.000 0.469 171 V N 7.106 127.008 119.914 -0.019 0.000 2.529 171 V HA 0.098 4.219 4.120 0.001 0.000 0.292 171 V C 0.465 176.508 176.094 -0.086 0.000 1.028 171 V CA 0.186 62.441 62.300 -0.073 0.000 1.074 171 V CB -0.206 31.532 31.823 -0.140 0.000 0.958 171 V HN 0.661 nan 8.190 nan 0.000 0.481 172 I N 2.671 123.190 120.570 -0.085 0.000 2.957 172 I HA 0.620 4.791 4.170 0.001 0.000 0.310 172 I C 0.810 176.861 176.117 -0.109 0.000 1.063 172 I CA -0.484 60.775 61.300 -0.069 0.000 1.033 172 I CB 1.241 39.230 38.000 -0.018 0.000 1.230 172 I HN 0.784 nan 8.210 nan 0.000 0.447 173 G N 3.245 112.009 108.800 -0.060 0.000 2.330 173 G HA2 -0.212 3.749 3.960 0.001 0.000 0.239 173 G HA3 -0.212 3.749 3.960 0.001 0.000 0.239 173 G C -0.006 174.888 174.900 -0.010 0.000 0.818 173 G CA -0.100 44.990 45.100 -0.017 0.000 1.189 173 G HN 0.720 nan 8.290 nan 0.000 0.337 174 H N 0.870 120.007 119.070 0.111 0.000 2.707 174 H HA 0.347 4.904 4.556 0.001 0.000 0.359 174 H C 1.485 176.921 175.328 0.179 0.000 1.113 174 H CA 0.997 57.107 56.048 0.103 0.000 1.422 174 H CB 1.073 30.875 29.762 0.067 0.000 1.443 174 H HN 0.737 nan 8.280 nan 0.000 0.591 175 T N -0.783 113.903 114.554 0.220 0.000 2.816 175 T HA 0.198 4.548 4.350 0.001 0.000 0.282 175 T C 1.653 176.433 174.700 0.132 0.000 0.993 175 T CA -0.360 61.861 62.100 0.203 0.000 0.994 175 T CB 1.044 69.985 68.868 0.122 0.000 1.025 175 T HN 0.567 nan 8.240 nan 0.000 0.529 176 G N 0.165 109.002 108.800 0.061 0.000 2.418 176 G HA2 -0.007 3.953 3.960 0.001 0.000 0.217 176 G HA3 -0.007 3.953 3.960 0.001 0.000 0.217 176 G C 1.792 176.509 174.900 -0.306 0.000 1.158 176 G CA 0.759 45.912 45.100 0.089 0.000 0.771 176 G HN 1.101 nan 8.290 nan 0.000 0.545 177 A N 0.513 122.679 122.820 -1.089 0.000 1.908 177 A HA -0.162 4.159 4.320 0.001 0.000 0.218 177 A C 2.315 179.787 177.584 -0.187 0.000 1.181 177 A CA 2.033 53.740 52.037 -0.550 0.000 0.627 177 A CB -0.507 18.254 19.000 -0.397 0.000 0.818 177 A HN 0.461 nan 8.150 nan 0.000 0.445 178 Q N -1.125 118.596 119.800 -0.133 0.000 2.226 178 Q HA -0.060 4.281 4.340 0.001 0.000 0.204 178 Q C 1.798 177.691 176.000 -0.178 0.000 0.975 178 Q CA 1.393 57.149 55.803 -0.077 0.000 0.866 178 Q CB -0.163 28.608 28.738 0.056 0.000 0.915 178 Q HN 0.790 nan 8.270 nan 0.000 0.440 179 I N -1.959 118.458 120.570 -0.255 0.000 3.039 179 I HA -0.058 4.113 4.170 0.001 0.000 0.270 179 I C 0.859 176.574 176.117 -0.669 0.000 1.150 179 I CA 0.515 61.470 61.300 -0.575 0.000 1.448 179 I CB 0.366 37.819 38.000 -0.911 0.000 1.197 179 I HN 0.048 nan 8.210 nan 0.000 0.450 180 F N -0.494 119.364 119.950 -0.153 0.000 2.678 180 F HA 0.236 4.764 4.527 0.001 0.000 0.305 180 F C 1.198 176.959 175.800 -0.067 0.000 1.090 180 F CA 0.108 58.014 58.000 -0.157 0.000 1.272 180 F CB 0.204 39.101 39.000 -0.171 0.000 1.060 180 F HN -0.005 nan 8.300 nan 0.000 0.576 181 N N 0.024 118.770 118.700 0.077 0.000 2.475 181 N HA 0.168 4.908 4.740 0.001 0.000 0.272 181 N C -0.942 174.562 175.510 -0.011 0.000 1.482 181 N CA 0.171 53.258 53.050 0.061 0.000 0.863 181 N CB 0.430 38.981 38.487 0.107 0.000 1.400 181 N HN -0.055 nan 8.380 nan 0.000 0.489 182 S N 0.541 116.207 115.700 -0.057 0.000 2.588 182 S HA 0.644 5.115 4.470 0.001 0.000 0.275 182 S C -0.736 173.816 174.600 -0.081 0.000 1.130 182 S CA -0.699 57.463 58.200 -0.063 0.000 0.855 182 S CB 2.080 65.237 63.200 -0.073 0.000 1.116 182 S HN 0.330 nan 8.310 nan 0.000 0.472 183 I N -0.945 119.587 120.570 -0.064 0.000 2.969 183 I HA 0.789 4.960 4.170 0.001 0.000 0.307 183 I C -0.036 176.046 176.117 -0.059 0.000 1.149 183 I CA -0.880 60.380 61.300 -0.067 0.000 1.008 183 I CB 2.094 40.062 38.000 -0.053 0.000 1.232 183 I HN 0.673 nan 8.210 nan 0.000 0.435 184 T N -0.697 113.820 114.554 -0.061 0.000 2.884 184 T HA 0.279 4.629 4.350 0.001 0.000 0.277 184 T C 1.104 175.781 174.700 -0.039 0.000 0.976 184 T CA 0.036 62.105 62.100 -0.052 0.000 0.956 184 T CB 1.307 70.140 68.868 -0.058 0.000 1.113 184 T HN 0.838 nan 8.240 nan 0.000 0.554 185 S N 0.050 115.731 115.700 -0.033 0.000 2.555 185 S HA -0.054 4.416 4.470 0.001 0.000 0.230 185 S C 1.248 175.831 174.600 -0.027 0.000 0.978 185 S CA 0.100 58.284 58.200 -0.026 0.000 0.934 185 S CB -0.687 62.501 63.200 -0.021 0.000 0.766 185 S HN 0.701 nan 8.310 nan 0.000 0.533 186 N N 2.155 120.835 118.700 -0.033 0.000 2.461 186 N HA 0.219 4.960 4.740 0.001 0.000 0.188 186 N C 0.593 176.083 175.510 -0.034 0.000 1.134 186 N CA 0.547 53.578 53.050 -0.033 0.000 0.878 186 N CB -0.149 38.316 38.487 -0.038 0.000 0.972 186 N HN 0.571 nan 8.380 nan 0.000 0.456 187 A N 1.170 123.969 122.820 -0.035 0.000 2.565 187 A HA 0.113 4.434 4.320 0.001 0.000 0.237 187 A C 0.593 178.159 177.584 -0.030 0.000 1.053 187 A CA -0.038 51.977 52.037 -0.036 0.000 0.755 187 A CB 0.262 19.241 19.000 -0.036 0.000 0.980 187 A HN 0.015 nan 8.150 nan 0.000 0.506 188 V N 6.382 126.277 119.914 -0.031 0.000 2.470 188 V HA 0.207 4.328 4.120 0.001 0.000 0.276 188 V C -1.417 174.664 176.094 -0.023 0.000 1.040 188 V CA -0.821 61.463 62.300 -0.026 0.000 1.008 188 V CB 0.484 32.291 31.823 -0.028 0.000 0.990 188 V HN 0.901 nan 8.190 nan 0.000 0.477 189 P HA 0.224 nan 4.420 nan 0.000 0.276 189 P C -0.461 176.831 177.300 -0.013 0.000 1.252 189 P CA -0.598 62.493 63.100 -0.015 0.000 0.802 189 P CB 0.890 32.582 31.700 -0.012 0.000 1.035 190 E N 1.827 122.020 120.200 -0.011 0.000 2.324 190 E HA 0.078 4.429 4.350 0.001 0.000 0.271 190 E C -1.509 175.087 176.600 -0.007 0.000 1.028 190 E CA -1.558 54.837 56.400 -0.009 0.000 0.890 190 E CB -0.005 29.691 29.700 -0.006 0.000 1.004 190 E HN 0.292 nan 8.360 nan 0.000 0.431 191 P HA -0.187 nan 4.420 nan 0.000 0.217 191 P C 0.579 177.876 177.300 -0.004 0.000 1.148 191 P CA 1.284 64.380 63.100 -0.006 0.000 0.828 191 P CB 0.190 31.886 31.700 -0.006 0.000 0.783 192 D N -1.922 118.476 120.400 -0.003 0.000 2.325 192 D HA 0.113 4.754 4.640 0.001 0.000 0.234 192 D C 1.428 177.727 176.300 -0.002 0.000 1.122 192 D CA 0.325 54.324 54.000 -0.002 0.000 0.850 192 D CB -1.058 39.742 40.800 -0.001 0.000 0.921 192 D HN 0.220 nan 8.370 nan 0.000 0.513 193 G N 0.212 109.010 108.800 -0.003 0.000 2.257 193 G HA2 -0.355 3.606 3.960 0.001 0.000 0.267 193 G HA3 -0.355 3.606 3.960 0.001 0.000 0.267 193 G C 0.603 175.502 174.900 -0.002 0.000 0.984 193 G CA 0.791 45.889 45.100 -0.003 0.000 0.626 193 G HN 0.901 nan 8.290 nan 0.000 0.540 194 S N 0.455 116.155 115.700 -0.001 0.000 2.587 194 S HA 0.409 4.880 4.470 0.001 0.000 0.260 194 S C 0.020 174.619 174.600 -0.001 0.000 1.353 194 S CA -0.047 58.153 58.200 0.000 0.000 0.995 194 S CB 1.109 64.309 63.200 0.001 0.000 0.912 194 S HN 0.304 nan 8.310 nan 0.000 0.568 195 D N 1.483 121.883 120.400 0.001 0.000 2.382 195 D HA 0.173 4.813 4.640 0.001 0.000 0.245 195 D C -0.045 176.254 176.300 -0.002 0.000 1.120 195 D CA 0.274 54.274 54.000 -0.000 0.000 0.890 195 D CB 0.893 41.695 40.800 0.003 0.000 1.201 195 D HN 0.514 nan 8.370 nan 0.000 0.433 196 S N 1.273 116.969 115.700 -0.005 0.000 2.564 196 S HA 0.022 4.493 4.470 0.001 0.000 0.278 196 S C 0.377 174.973 174.600 -0.006 0.000 1.333 196 S CA -0.449 57.745 58.200 -0.009 0.000 1.048 196 S CB 1.124 64.314 63.200 -0.016 0.000 0.900 196 S HN 0.381 nan 8.310 nan 0.000 0.505 197 E N 1.637 121.833 120.200 -0.007 0.000 2.384 197 E HA 0.088 4.439 4.350 0.001 0.000 0.266 197 E C 0.351 176.946 176.600 -0.009 0.000 1.012 197 E CA 0.452 56.851 56.400 -0.002 0.000 0.901 197 E CB 0.462 30.161 29.700 -0.001 0.000 0.967 197 E HN 0.518 nan 8.360 nan 0.000 0.435 198 K N 2.875 123.275 120.400 0.001 0.000 2.391 198 K HA 0.109 4.430 4.320 0.001 0.000 0.197 198 K C 0.170 176.771 176.600 0.002 0.000 1.087 198 K CA -0.250 56.032 56.287 -0.007 0.000 1.012 198 K CB 0.365 32.865 32.500 0.000 0.000 0.925 198 K HN 0.379 nan 8.250 nan 0.000 0.547 199 N N 2.321 121.038 118.700 0.029 0.000 2.414 199 N HA 0.004 4.745 4.740 0.001 0.000 0.256 199 N C 0.838 176.345 175.510 -0.005 0.000 1.029 199 N CA -0.035 53.055 53.050 0.067 0.000 0.948 199 N CB 1.317 39.884 38.487 0.134 0.000 1.102 199 N HN -0.022 nan 8.380 nan 0.000 0.496 200 L N 5.586 126.743 121.223 -0.110 0.000 2.043 200 L HA -0.101 4.240 4.340 0.001 0.000 0.212 200 L C 1.323 177.992 176.870 -0.336 0.000 1.075 200 L CA 1.912 56.579 54.840 -0.289 0.000 0.752 200 L CB -0.670 41.121 42.059 -0.447 0.000 0.891 200 L HN 0.571 nan 8.230 nan 0.000 0.432 201 F N -1.753 118.201 119.950 0.007 0.000 2.186 201 F HA -0.155 4.373 4.527 0.001 0.000 0.299 201 F C 2.356 178.161 175.800 0.009 0.000 1.090 201 F CA 1.236 59.231 58.000 -0.009 0.000 1.307 201 F CB -0.863 38.124 39.000 -0.021 0.000 1.019 201 F HN -0.119 nan 8.300 nan 0.000 0.489 202 V N 0.316 120.331 119.914 0.167 0.000 2.295 202 V HA -0.347 3.774 4.120 0.001 0.000 0.246 202 V C 2.305 178.428 176.094 0.049 0.000 1.049 202 V CA 1.955 64.315 62.300 0.100 0.000 1.024 202 V CB -0.628 31.245 31.823 0.083 0.000 0.648 202 V HN 0.336 nan 8.190 nan 0.000 0.447 203 M N -0.728 118.879 119.600 0.012 0.000 2.082 203 M HA -0.228 4.253 4.480 0.001 0.000 0.258 203 M C 2.177 178.473 176.300 -0.008 0.000 1.069 203 M CA 2.071 57.362 55.300 -0.014 0.000 1.102 203 M CB -0.584 31.985 32.600 -0.052 0.000 1.336 203 M HN 0.258 nan 8.290 nan 0.000 0.404 204 L N -0.479 120.739 121.223 -0.007 0.000 2.072 204 L HA -0.174 4.167 4.340 0.001 0.000 0.205 204 L C 2.027 178.920 176.870 0.038 0.000 1.079 204 L CA 0.820 55.665 54.840 0.008 0.000 0.752 204 L CB -0.712 41.353 42.059 0.010 0.000 0.906 204 L HN 0.232 nan 8.230 nan 0.000 0.436 205 D N -0.302 120.138 120.400 0.066 0.000 2.144 205 D HA -0.166 4.475 4.640 0.001 0.000 0.199 205 D C 2.270 178.595 176.300 0.043 0.000 0.984 205 D CA 1.986 56.025 54.000 0.064 0.000 0.834 205 D CB -0.294 40.556 40.800 0.082 0.000 0.955 205 D HN 0.394 nan 8.370 nan 0.000 0.465 206 T N -0.978 113.598 114.554 0.036 0.000 2.821 206 T HA -0.035 4.316 4.350 0.001 0.000 0.267 206 T C 2.111 176.823 174.700 0.020 0.000 1.046 206 T CA 1.419 63.535 62.100 0.026 0.000 1.139 206 T CB -0.389 68.492 68.868 0.021 0.000 0.871 206 T HN 0.102 nan 8.240 nan 0.000 0.454 207 A N 1.625 124.454 122.820 0.016 0.000 1.902 207 A HA 0.121 4.442 4.320 0.001 0.000 0.217 207 A C 2.395 179.989 177.584 0.016 0.000 1.181 207 A CA 1.304 53.348 52.037 0.012 0.000 0.623 207 A CB -0.861 18.141 19.000 0.004 0.000 0.818 207 A HN 0.564 nan 8.150 nan 0.000 0.443 208 I N -0.169 120.413 120.570 0.021 0.000 2.179 208 I HA -0.299 3.872 4.170 0.001 0.000 0.242 208 I C 2.975 179.106 176.117 0.022 0.000 1.088 208 I CA 1.155 62.469 61.300 0.023 0.000 1.357 208 I CB -0.339 37.679 38.000 0.029 0.000 1.051 208 I HN 0.356 nan 8.210 nan 0.000 0.409 209 A N 0.636 123.470 122.820 0.023 0.000 1.933 209 A HA -0.160 4.161 4.320 0.001 0.000 0.218 209 A C 2.529 180.123 177.584 0.017 0.000 1.175 209 A CA 1.858 53.907 52.037 0.020 0.000 0.628 209 A CB -0.819 18.194 19.000 0.021 0.000 0.814 209 A HN 0.443 nan 8.150 nan 0.000 0.444 210 A N -0.350 122.480 122.820 0.017 0.000 1.902 210 A HA -0.007 4.313 4.320 0.001 0.000 0.217 210 A C 2.121 179.714 177.584 0.015 0.000 1.181 210 A CA 1.483 53.529 52.037 0.015 0.000 0.623 210 A CB -0.553 18.455 19.000 0.013 0.000 0.818 210 A HN 0.463 nan 8.150 nan 0.000 0.443 211 L N -0.917 120.316 121.223 0.017 0.000 2.217 211 L HA -0.082 4.259 4.340 0.001 0.000 0.211 211 L C 2.235 179.115 176.870 0.017 0.000 1.107 211 L CA 1.056 55.907 54.840 0.019 0.000 0.783 211 L CB -0.229 41.843 42.059 0.022 0.000 0.919 211 L HN 0.298 nan 8.230 nan 0.000 0.442 212 K N -0.745 119.665 120.400 0.017 0.000 2.432 212 K HA 0.024 4.345 4.320 0.001 0.000 0.196 212 K C 0.315 176.923 176.600 0.013 0.000 1.038 212 K CA 0.337 56.633 56.287 0.015 0.000 0.986 212 K CB -0.011 32.498 32.500 0.016 0.000 0.782 212 K HN 0.155 nan 8.250 nan 0.000 0.485 213 T N 4.380 118.942 114.554 0.013 0.000 2.723 213 T HA 0.148 4.499 4.350 0.001 0.000 0.297 213 T C -2.521 172.185 174.700 0.010 0.000 0.925 213 T CA -1.470 60.637 62.100 0.011 0.000 1.030 213 T CB 1.028 69.903 68.868 0.011 0.000 0.905 213 T HN -0.000 nan 8.240 nan 0.000 0.502 214 P HA 0.109 nan 4.420 nan 0.000 0.271 214 P C 0.690 177.994 177.300 0.008 0.000 1.220 214 P CA -0.206 62.899 63.100 0.008 0.000 0.768 214 P CB 0.689 32.393 31.700 0.007 0.000 0.848 215 V N 0.111 120.030 119.914 0.008 0.000 3.380 215 V HA 0.142 4.263 4.120 0.001 0.000 0.307 215 V C 0.544 176.642 176.094 0.006 0.000 1.434 215 V CA -0.275 62.029 62.300 0.007 0.000 1.075 215 V CB -1.283 30.544 31.823 0.008 0.000 0.954 215 V HN 0.491 nan 8.190 nan 0.000 0.444 216 E N 1.617 121.820 120.200 0.005 0.000 2.529 216 E HA 0.358 4.709 4.350 0.001 0.000 0.259 216 E C 1.154 177.757 176.600 0.004 0.000 0.966 216 E CA 0.598 57.001 56.400 0.004 0.000 0.937 216 E CB 0.072 29.775 29.700 0.004 0.000 0.923 216 E HN 0.988 nan 8.360 nan 0.000 0.468 217 G N 3.155 111.957 108.800 0.003 0.000 2.155 217 G HA2 -0.322 3.638 3.960 0.001 0.000 0.257 217 G HA3 -0.322 3.638 3.960 0.001 0.000 0.257 217 G C -0.097 174.805 174.900 0.003 0.000 0.983 217 G CA 0.278 45.380 45.100 0.003 0.000 0.676 217 G HN 0.715 nan 8.290 nan 0.000 0.528 218 N N 0.192 118.894 118.700 0.004 0.000 2.640 218 N HA 0.242 4.982 4.740 0.001 0.000 0.262 218 N C 0.978 176.491 175.510 0.004 0.000 1.174 218 N CA -0.501 52.551 53.050 0.004 0.000 0.791 218 N CB 0.412 38.901 38.487 0.005 0.000 1.279 218 N HN -0.007 nan 8.380 nan 0.000 0.535 219 N N 0.755 119.457 118.700 0.004 0.000 2.223 219 N HA -0.131 4.610 4.740 0.001 0.000 0.185 219 N C 1.850 177.362 175.510 0.004 0.000 1.016 219 N CA 1.301 54.353 53.050 0.004 0.000 0.863 219 N CB 0.067 38.556 38.487 0.003 0.000 0.983 219 N HN 0.550 nan 8.380 nan 0.000 0.429 220 V N 0.086 120.003 119.914 0.004 0.000 2.307 220 V HA -0.096 4.025 4.120 0.001 0.000 0.245 220 V C 1.952 178.049 176.094 0.005 0.000 1.045 220 V CA 1.557 63.859 62.300 0.004 0.000 1.024 220 V CB -0.355 31.471 31.823 0.004 0.000 0.651 220 V HN 0.023 nan 8.190 nan 0.000 0.449 221 E N 0.742 120.945 120.200 0.006 0.000 2.110 221 E HA -0.219 4.132 4.350 0.001 0.000 0.193 221 E C 2.155 178.759 176.600 0.007 0.000 0.988 221 E CA 1.841 58.245 56.400 0.006 0.000 0.804 221 E CB -0.308 29.396 29.700 0.007 0.000 0.745 221 E HN 0.795 nan 8.360 nan 0.000 0.458 222 K N 1.169 121.573 120.400 0.006 0.000 2.032 222 K HA -0.239 4.082 4.320 0.001 0.000 0.209 222 K C 2.129 178.733 176.600 0.007 0.000 1.048 222 K CA 1.877 58.168 56.287 0.007 0.000 0.927 222 K CB -0.033 32.471 32.500 0.006 0.000 0.712 222 K HN -0.058 nan 8.250 nan 0.000 0.441 223 E N 0.907 121.110 120.200 0.006 0.000 2.077 223 E HA -0.225 4.125 4.350 0.001 0.000 0.193 223 E C 1.855 178.458 176.600 0.006 0.000 0.989 223 E CA 1.683 58.086 56.400 0.005 0.000 0.800 223 E CB -0.055 29.648 29.700 0.004 0.000 0.746 223 E HN 0.272 nan 8.360 nan 0.000 0.452 224 K N -0.069 120.334 120.400 0.006 0.000 2.002 224 K HA -0.096 4.224 4.320 0.001 0.000 0.209 224 K C 2.112 178.716 176.600 0.007 0.000 1.048 224 K CA 1.637 57.928 56.287 0.006 0.000 0.930 224 K CB -0.479 32.025 32.500 0.007 0.000 0.714 224 K HN 0.231 nan 8.250 nan 0.000 0.438 225 A N 0.606 123.431 122.820 0.008 0.000 1.933 225 A HA -0.114 4.207 4.320 0.001 0.000 0.218 225 A C 2.295 179.885 177.584 0.009 0.000 1.175 225 A CA 1.971 54.013 52.037 0.009 0.000 0.628 225 A CB -0.906 18.100 19.000 0.010 0.000 0.814 225 A HN 0.466 nan 8.150 nan 0.000 0.444 226 A N -0.267 122.558 122.820 0.008 0.000 1.930 226 A HA 0.208 4.529 4.320 0.001 0.000 0.217 226 A C 2.459 180.046 177.584 0.005 0.000 1.175 226 A CA 1.877 53.919 52.037 0.008 0.000 0.627 226 A CB -0.871 18.134 19.000 0.008 0.000 0.815 226 A HN 1.009 nan 8.150 nan 0.000 0.443 227 A N -0.056 122.766 122.820 0.005 0.000 1.898 227 A HA 0.188 4.508 4.320 0.001 0.000 0.216 227 A C 2.486 180.072 177.584 0.002 0.000 1.181 227 A CA 1.922 53.961 52.037 0.003 0.000 0.620 227 A CB -0.960 18.042 19.000 0.003 0.000 0.819 227 A HN 1.013 nan 8.150 nan 0.000 0.442 228 A N -0.000 122.822 122.820 0.004 0.000 1.902 228 A HA -0.099 4.222 4.320 0.001 0.000 0.217 228 A C 2.110 179.695 177.584 0.002 0.000 1.181 228 A CA 1.571 53.611 52.037 0.004 0.000 0.623 228 A CB -0.598 18.406 19.000 0.008 0.000 0.818 228 A HN 0.504 nan 8.150 nan 0.000 0.443 229 I N -0.177 120.394 120.570 0.003 0.000 2.252 229 I HA -0.216 3.955 4.170 0.001 0.000 0.245 229 I C 1.774 177.888 176.117 -0.005 0.000 1.102 229 I CA 1.340 62.640 61.300 -0.000 0.000 1.385 229 I CB -0.450 37.553 38.000 0.005 0.000 1.064 229 I HN 0.245 nan 8.210 nan 0.000 0.414 230 D N 0.942 121.340 120.400 -0.004 0.000 2.144 230 D HA -0.218 4.423 4.640 0.001 0.000 0.199 230 D C 2.067 178.361 176.300 -0.011 0.000 0.984 230 D CA 1.210 55.205 54.000 -0.007 0.000 0.834 230 D CB -0.200 40.597 40.800 -0.004 0.000 0.955 230 D HN 0.299 nan 8.370 nan 0.000 0.465 231 K N 0.246 120.641 120.400 -0.008 0.000 2.057 231 K HA -0.090 4.231 4.320 0.001 0.000 0.206 231 K C 1.928 178.518 176.600 -0.017 0.000 1.050 231 K CA 1.218 57.499 56.287 -0.011 0.000 0.935 231 K CB 0.023 32.520 32.500 -0.006 0.000 0.715 231 K HN -0.041 nan 8.250 nan 0.000 0.439 232 T N 1.417 115.961 114.554 -0.016 0.000 2.788 232 T HA -0.160 4.191 4.350 0.001 0.000 0.268 232 T C 1.623 176.302 174.700 -0.035 0.000 1.044 232 T CA 1.359 63.444 62.100 -0.024 0.000 1.139 232 T CB -0.399 68.457 68.868 -0.020 0.000 0.867 232 T HN 0.401 nan 8.240 nan 0.000 0.454 233 N N 1.027 119.708 118.700 -0.031 0.000 2.069 233 N HA -0.159 4.582 4.740 0.001 0.000 0.191 233 N C 2.028 177.514 175.510 -0.040 0.000 1.031 233 N CA 1.181 54.209 53.050 -0.038 0.000 0.852 233 N CB -0.026 38.443 38.487 -0.031 0.000 1.018 233 N HN 0.391 nan 8.380 nan 0.000 0.423 234 R N -0.120 120.360 120.500 -0.033 0.000 2.073 234 R HA -0.075 4.265 4.340 0.001 0.000 0.234 234 R C 2.451 178.725 176.300 -0.042 0.000 1.134 234 R CA 1.375 57.454 56.100 -0.034 0.000 0.952 234 R CB -0.716 29.568 30.300 -0.026 0.000 0.850 234 R HN 0.295 nan 8.270 nan 0.000 0.433 235 G N 1.319 110.094 108.800 -0.042 0.000 2.440 235 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 235 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 235 G C 1.471 176.330 174.900 -0.068 0.000 1.154 235 G CA 0.515 45.585 45.100 -0.050 0.000 0.767 235 G HN 0.129 nan 8.290 nan 0.000 0.552 236 L N -0.137 121.044 121.223 -0.070 0.000 2.093 236 L HA -0.037 4.304 4.340 0.001 0.000 0.208 236 L C 2.938 179.757 176.870 -0.085 0.000 1.085 236 L CA 1.129 55.918 54.840 -0.086 0.000 0.755 236 L CB -0.324 41.685 42.059 -0.084 0.000 0.904 236 L HN 0.207 nan 8.230 nan 0.000 0.435 237 K N -0.024 120.333 120.400 -0.071 0.000 2.057 237 K HA -0.146 4.174 4.320 0.001 0.000 0.207 237 K C 1.904 178.459 176.600 -0.075 0.000 1.049 237 K CA 1.354 57.599 56.287 -0.069 0.000 0.931 237 K CB -0.195 32.271 32.500 -0.056 0.000 0.714 237 K HN 0.267 nan 8.250 nan 0.000 0.440 238 N N 0.519 119.176 118.700 -0.072 0.000 2.142 238 N HA -0.138 4.603 4.740 0.001 0.000 0.186 238 N C 1.845 177.297 175.510 -0.097 0.000 1.023 238 N CA 1.166 54.172 53.050 -0.075 0.000 0.852 238 N CB -0.441 38.008 38.487 -0.062 0.000 0.998 238 N HN 0.072 nan 8.380 nan 0.000 0.424 239 S N 0.694 116.328 115.700 -0.110 0.000 2.356 239 S HA -0.008 4.463 4.470 0.001 0.000 0.223 239 S C 2.040 176.542 174.600 -0.163 0.000 1.032 239 S CA 0.689 58.801 58.200 -0.148 0.000 1.005 239 S CB -0.343 62.762 63.200 -0.158 0.000 0.867 239 S HN 0.224 nan 8.310 nan 0.000 0.449 240 L N 1.944 123.085 121.223 -0.137 0.000 2.042 240 L HA -0.153 4.188 4.340 0.001 0.000 0.210 240 L C 2.735 179.528 176.870 -0.128 0.000 1.076 240 L CA 1.814 56.575 54.840 -0.132 0.000 0.749 240 L CB -0.675 41.321 42.059 -0.105 0.000 0.893 240 L HN 0.520 nan 8.230 nan 0.000 0.432 241 N N -0.129 118.505 118.700 -0.111 0.000 2.166 241 N HA -0.243 4.497 4.740 0.001 0.000 0.186 241 N C 1.749 177.187 175.510 -0.121 0.000 1.019 241 N CA 1.169 54.158 53.050 -0.101 0.000 0.856 241 N CB -0.068 38.370 38.487 -0.082 0.000 0.993 241 N HN 0.414 nan 8.380 nan 0.000 0.426 242 N N 0.884 119.499 118.700 -0.141 0.000 2.142 242 N HA -0.113 4.628 4.740 0.001 0.000 0.186 242 N C 1.728 177.109 175.510 -0.215 0.000 1.023 242 N CA 1.033 53.983 53.050 -0.167 0.000 0.852 242 N CB 0.025 38.409 38.487 -0.172 0.000 0.998 242 N HN 0.042 nan 8.380 nan 0.000 0.424 243 V N 1.509 121.278 119.914 -0.243 0.000 2.427 243 V HA -0.168 3.953 4.120 0.001 0.000 0.248 243 V C 2.498 178.468 176.094 -0.208 0.000 1.051 243 V CA 0.858 62.989 62.300 -0.281 0.000 1.048 243 V CB -0.486 31.153 31.823 -0.307 0.000 0.666 243 V HN 0.256 nan 8.190 nan 0.000 0.456 244 L N 0.022 121.148 121.223 -0.162 0.000 2.046 244 L HA -0.145 4.196 4.340 0.001 0.000 0.208 244 L C 2.511 179.307 176.870 -0.123 0.000 1.077 244 L CA 2.374 57.140 54.840 -0.124 0.000 0.747 244 L CB -0.882 41.117 42.059 -0.100 0.000 0.896 244 L HN 0.332 nan 8.230 nan 0.000 0.432 245 T N -1.220 113.254 114.554 -0.133 0.000 2.684 245 T HA -0.184 4.167 4.350 0.001 0.000 0.267 245 T C 1.942 176.544 174.700 -0.163 0.000 1.036 245 T CA 1.754 63.777 62.100 -0.127 0.000 1.148 245 T CB -0.405 68.391 68.868 -0.120 0.000 0.863 245 T HN 0.200 nan 8.240 nan 0.000 0.436 246 V N 1.476 121.251 119.914 -0.232 0.000 2.343 246 V HA -0.187 3.934 4.120 0.001 0.000 0.247 246 V C 2.593 178.559 176.094 -0.214 0.000 1.051 246 V CA 1.634 63.737 62.300 -0.329 0.000 1.036 246 V CB -0.621 30.942 31.823 -0.435 0.000 0.654 246 V HN 0.390 nan 8.190 nan 0.000 0.451 247 R N 0.283 120.688 120.500 -0.158 0.000 2.091 247 R HA -0.147 4.194 4.340 0.001 0.000 0.238 247 R C 2.448 178.708 176.300 -0.066 0.000 1.136 247 R CA 1.534 57.578 56.100 -0.093 0.000 0.959 247 R CB -0.635 29.615 30.300 -0.083 0.000 0.856 247 R HN 0.547 nan 8.270 nan 0.000 0.437 248 A N 1.263 124.039 122.820 -0.073 0.000 1.902 248 A HA -0.161 4.160 4.320 0.001 0.000 0.217 248 A C 1.839 179.402 177.584 -0.036 0.000 1.181 248 A CA 1.325 53.332 52.037 -0.049 0.000 0.623 248 A CB -0.180 18.789 19.000 -0.052 0.000 0.818 248 A HN 0.141 nan 8.150 nan 0.000 0.443 249 E N -0.055 120.116 120.200 -0.048 0.000 2.106 249 E HA -0.101 4.249 4.350 0.001 0.000 0.192 249 E C 1.801 178.416 176.600 0.025 0.000 0.984 249 E CA 0.658 57.053 56.400 -0.009 0.000 0.806 249 E CB -0.539 29.157 29.700 -0.006 0.000 0.750 249 E HN 0.439 nan 8.360 nan 0.000 0.458 250 L N 0.470 121.701 121.223 0.014 0.000 2.191 250 L HA -0.021 4.320 4.340 0.001 0.000 0.212 250 L C 2.236 179.118 176.870 0.020 0.000 1.103 250 L CA 1.715 56.581 54.840 0.043 0.000 0.769 250 L CB -1.449 40.637 42.059 0.045 0.000 0.908 250 L HN 0.179 nan 8.230 nan 0.000 0.438 251 G N -1.627 107.174 108.800 0.002 0.000 2.402 251 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 251 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 251 G C 1.595 176.496 174.900 0.002 0.000 1.162 251 G CA 1.204 46.303 45.100 -0.001 0.000 0.777 251 G HN 0.350 nan 8.290 nan 0.000 0.539 252 T N 0.960 115.516 114.554 0.004 0.000 2.720 252 T HA -0.148 4.203 4.350 0.001 0.000 0.268 252 T C 2.484 177.191 174.700 0.011 0.000 1.037 252 T CA 1.677 63.781 62.100 0.006 0.000 1.144 252 T CB -0.230 68.643 68.868 0.008 0.000 0.864 252 T HN 0.391 nan 8.240 nan 0.000 0.444 253 Q N 0.322 120.134 119.800 0.020 0.000 2.061 253 Q HA -0.025 4.316 4.340 0.001 0.000 0.204 253 Q C 2.440 178.446 176.000 0.010 0.000 0.984 253 Q CA 1.202 57.017 55.803 0.020 0.000 0.846 253 Q CB -0.402 28.356 28.738 0.034 0.000 0.902 253 Q HN 0.462 nan 8.270 nan 0.000 0.421 254 L N 0.140 121.368 121.223 0.008 0.000 2.046 254 L HA -0.214 4.127 4.340 0.001 0.000 0.208 254 L C 2.701 179.572 176.870 0.002 0.000 1.077 254 L CA 1.179 56.020 54.840 0.002 0.000 0.747 254 L CB -0.576 41.483 42.059 0.000 0.000 0.896 254 L HN 0.251 nan 8.230 nan 0.000 0.432 255 S N -0.196 115.505 115.700 0.002 0.000 2.359 255 S HA -0.253 4.218 4.470 0.001 0.000 0.224 255 S C 1.819 176.420 174.600 0.002 0.000 1.035 255 S CA 1.808 60.008 58.200 0.001 0.000 1.018 255 S CB -0.132 63.068 63.200 0.000 0.000 0.876 255 S HN 0.440 nan 8.310 nan 0.000 0.448 256 E N 0.562 120.764 120.200 0.002 0.000 2.031 256 E HA -0.103 4.248 4.350 0.001 0.000 0.193 256 E C 2.218 178.820 176.600 0.003 0.000 0.994 256 E CA 1.590 57.991 56.400 0.001 0.000 0.800 256 E CB -0.352 29.349 29.700 0.001 0.000 0.752 256 E HN 0.500 nan 8.360 nan 0.000 0.447 257 L N 0.683 121.909 121.223 0.005 0.000 2.013 257 L HA -0.260 4.081 4.340 0.001 0.000 0.212 257 L C 2.712 179.588 176.870 0.011 0.000 1.073 257 L CA 1.414 56.260 54.840 0.010 0.000 0.753 257 L CB -0.597 41.467 42.059 0.008 0.000 0.890 257 L HN 0.167 nan 8.230 nan 0.000 0.432 258 S N -1.280 114.424 115.700 0.007 0.000 2.423 258 S HA -0.166 4.305 4.470 0.001 0.000 0.231 258 S C 1.899 176.503 174.600 0.008 0.000 1.014 258 S CA 1.765 59.969 58.200 0.007 0.000 0.965 258 S CB -0.234 62.968 63.200 0.004 0.000 0.785 258 S HN 0.407 nan 8.310 nan 0.000 0.495 259 T N 1.799 116.356 114.554 0.005 0.000 3.035 259 T HA 0.224 4.575 4.350 0.001 0.000 0.268 259 T C 1.367 176.071 174.700 0.006 0.000 1.109 259 T CA 0.862 62.964 62.100 0.004 0.000 1.119 259 T CB -0.100 68.769 68.868 0.001 0.000 0.900 259 T HN 0.371 nan 8.240 nan 0.000 0.503 260 L N -0.051 121.177 121.223 0.008 0.000 2.470 260 L HA 0.200 4.541 4.340 0.001 0.000 0.219 260 L C 2.286 179.170 176.870 0.022 0.000 1.071 260 L CA 0.477 55.324 54.840 0.012 0.000 0.850 260 L CB -0.208 41.857 42.059 0.009 0.000 1.040 260 L HN 0.123 nan 8.230 nan 0.000 0.475 261 D N 0.013 120.426 120.400 0.022 0.000 2.103 261 D HA -0.196 4.444 4.640 0.001 0.000 0.199 261 D C 2.265 178.577 176.300 0.020 0.000 0.978 261 D CA 1.662 55.677 54.000 0.025 0.000 0.829 261 D CB 0.220 41.033 40.800 0.023 0.000 0.981 261 D HN 0.009 nan 8.370 nan 0.000 0.464 262 S N -0.981 114.728 115.700 0.015 0.000 2.406 262 S HA 0.001 4.471 4.470 0.001 0.000 0.228 262 S C 1.116 175.724 174.600 0.013 0.000 1.020 262 S CA -0.165 58.042 58.200 0.012 0.000 0.965 262 S CB -0.548 62.658 63.200 0.009 0.000 0.798 262 S HN 0.283 nan 8.310 nan 0.000 0.488 263 L N 0.000 121.231 121.223 0.013 0.000 2.949 263 L HA 0.000 4.341 4.340 0.001 0.000 0.249 263 L CA 0.000 54.848 54.840 0.013 0.000 0.813 263 L CB 0.000 42.067 42.059 0.014 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502