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 3jxj_1_A DATA FIRST_RESID 132 DATA SEQUENCE MKVFNRPILF DIVSRGSPDG LEGLLSFLLT HKKRLTDEEF REPSTGKTCL DATA SEQUENCE PKALLNLSAG RNDTIPILLD IAEKTGNMRE FINSPFRDVY YRGQTALHIA DATA SEQUENCE IERRCKHYVE LLVEKGADVH AQARGRFFQP KDEGGYFYFG ELPLSLAACT DATA SEQUENCE NQPHIVHYLT ENGHKQADLR RQDSRGNTVL HALVAIADNT RENTKFVTKM DATA SEQUENCE YDLLLIKCAK LFPDTNLEAL LNNDGLSPLM MAAKTGKIGI FQHIIRREIA DATA SEQUENCE DAAAHHH 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 132 M HA 0.000 nan 4.480 nan 0.000 0.227 132 M C 0.000 176.308 176.300 0.013 0.000 1.140 132 M CA 0.000 55.336 55.300 0.059 0.000 0.988 132 M CB 0.000 32.676 32.600 0.127 0.000 1.302 133 K N 1.371 121.774 120.400 0.006 0.000 2.227 133 K HA 0.802 5.122 4.320 0.000 0.000 0.280 133 K C -1.264 175.189 176.600 -0.245 0.000 1.041 133 K CA -0.413 55.784 56.287 -0.151 0.000 0.905 133 K CB 0.926 33.350 32.500 -0.126 0.000 1.068 133 K HN 0.740 nan 8.250 nan 0.000 0.470 134 V N 4.800 124.426 119.914 -0.479 0.000 2.715 134 V HA 0.558 4.678 4.120 0.000 0.000 0.310 134 V C -0.693 174.806 176.094 -0.992 0.000 1.054 134 V CA -0.877 61.040 62.300 -0.639 0.000 0.928 134 V CB 1.320 33.022 31.823 -0.202 0.000 1.007 134 V HN 0.603 nan 8.190 nan 0.000 0.437 135 F N 2.285 121.602 119.950 -1.055 0.000 2.611 135 F HA 0.775 5.302 4.527 0.000 0.000 0.324 135 F C 0.166 175.897 175.800 -0.115 0.000 1.061 135 F CA -0.491 57.192 58.000 -0.528 0.000 0.954 135 F CB 2.388 41.049 39.000 -0.566 0.000 1.301 135 F HN 0.748 nan 8.300 nan 0.000 0.482 136 N N -0.655 118.228 118.700 0.306 0.000 3.106 136 N HA 0.297 5.037 4.740 0.000 0.000 0.253 136 N C 0.078 175.779 175.510 0.318 0.000 1.506 136 N CA -1.027 52.197 53.050 0.291 0.000 0.876 136 N CB 1.022 39.548 38.487 0.066 0.000 1.452 136 N HN 0.498 nan 8.380 nan 0.000 0.542 137 R N -0.145 120.433 120.500 0.130 0.000 2.088 137 R HA -0.008 4.332 4.340 0.000 0.000 0.232 137 R C -0.891 175.413 176.300 0.007 0.000 1.136 137 R CA 2.304 58.421 56.100 0.028 0.000 0.926 137 R CB -1.315 28.809 30.300 -0.293 0.000 0.837 137 R HN 0.548 nan 8.270 nan 0.000 0.429 138 P HA -0.190 nan 4.420 nan 0.000 0.216 138 P C 1.463 178.837 177.300 0.124 0.000 1.153 138 P CA 1.578 64.689 63.100 0.018 0.000 0.858 138 P CB -0.177 31.516 31.700 -0.011 0.000 0.789 139 I N -0.983 119.660 120.570 0.121 0.000 2.142 139 I HA -0.235 3.935 4.170 0.000 0.000 0.240 139 I C 2.536 178.783 176.117 0.217 0.000 1.078 139 I CA 1.090 62.469 61.300 0.133 0.000 1.343 139 I CB -0.775 37.276 38.000 0.085 0.000 1.046 139 I HN -0.096 nan 8.210 nan 0.000 0.405 140 L N 0.231 121.634 121.223 0.300 0.000 2.079 140 L HA -0.213 4.127 4.340 0.000 0.000 0.210 140 L C 2.108 179.157 176.870 0.299 0.000 1.081 140 L CA 1.959 56.973 54.840 0.289 0.000 0.752 140 L CB -0.683 41.562 42.059 0.310 0.000 0.896 140 L HN 0.040 nan 8.230 nan 0.000 0.433 141 F N -0.370 119.624 119.950 0.073 0.000 2.293 141 F HA -0.087 4.440 4.527 0.000 0.000 0.297 141 F C 2.335 178.154 175.800 0.031 0.000 1.089 141 F CA 1.287 59.315 58.000 0.046 0.000 1.377 141 F CB -0.719 38.310 39.000 0.048 0.000 1.051 141 F HN 0.243 nan 8.300 nan 0.000 0.511 142 D N 0.203 120.731 120.400 0.214 0.000 2.117 142 D HA -0.140 4.500 4.640 0.000 0.000 0.198 142 D C 2.267 178.611 176.300 0.073 0.000 0.982 142 D CA 1.184 55.254 54.000 0.116 0.000 0.828 142 D CB -0.129 40.727 40.800 0.094 0.000 0.967 142 D HN 0.226 nan 8.370 nan 0.000 0.464 143 I N 0.219 120.839 120.570 0.083 0.000 2.208 143 I HA -0.242 3.928 4.170 0.000 0.000 0.245 143 I C 2.446 178.570 176.117 0.012 0.000 1.097 143 I CA 1.170 62.502 61.300 0.054 0.000 1.363 143 I CB -0.299 37.749 38.000 0.081 0.000 1.051 143 I HN 0.097 nan 8.210 nan 0.000 0.413 144 V N -1.640 118.264 119.914 -0.016 0.000 2.488 144 V HA -0.138 3.982 4.120 0.000 0.000 0.246 144 V C 2.538 178.586 176.094 -0.077 0.000 1.046 144 V CA 1.622 63.878 62.300 -0.073 0.000 1.053 144 V CB -1.011 30.722 31.823 -0.150 0.000 0.679 144 V HN 0.512 nan 8.190 nan 0.000 0.458 145 S N 1.162 116.826 115.700 -0.059 0.000 2.368 145 S HA -0.189 4.281 4.470 0.000 0.000 0.224 145 S C 2.174 176.764 174.600 -0.018 0.000 1.029 145 S CA 1.478 59.654 58.200 -0.041 0.000 0.988 145 S CB -0.684 62.514 63.200 -0.004 0.000 0.838 145 S HN 0.627 nan 8.310 nan 0.000 0.462 146 R N 1.240 121.738 120.500 -0.002 0.000 2.092 146 R HA 0.144 4.484 4.340 0.000 0.000 0.231 146 R C 1.451 177.748 176.300 -0.005 0.000 1.119 146 R CA 0.645 56.747 56.100 0.002 0.000 0.970 146 R CB -0.750 29.557 30.300 0.011 0.000 0.864 146 R HN 0.657 nan 8.270 nan 0.000 0.440 147 G N 1.000 109.793 108.800 -0.012 0.000 2.303 147 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 147 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 147 G C -0.354 174.544 174.900 -0.003 0.000 1.106 147 G CA 0.231 45.323 45.100 -0.014 0.000 0.900 147 G HN 0.264 nan 8.290 nan 0.000 0.495 148 S N 0.710 116.411 115.700 0.001 0.000 2.520 148 S HA 0.650 5.120 4.470 0.000 0.000 0.324 148 S C -0.143 174.462 174.600 0.009 0.000 1.069 148 S CA -0.907 57.298 58.200 0.008 0.000 1.121 148 S CB 1.410 64.618 63.200 0.014 0.000 0.971 148 S HN 0.226 nan 8.310 nan 0.000 0.463 149 P HA -0.025 nan 4.420 nan 0.000 0.222 149 P C 0.600 177.908 177.300 0.012 0.000 1.153 149 P CA 0.728 63.831 63.100 0.005 0.000 0.798 149 P CB 0.192 31.896 31.700 0.007 0.000 0.796 150 D N 0.316 120.726 120.400 0.016 0.000 2.218 150 D HA -0.086 4.554 4.640 0.000 0.000 0.204 150 D C 2.214 178.536 176.300 0.036 0.000 0.976 150 D CA 1.478 55.490 54.000 0.021 0.000 0.853 150 D CB -0.770 40.040 40.800 0.016 0.000 0.939 150 D HN 0.240 nan 8.370 nan 0.000 0.481 151 G N 0.531 109.357 108.800 0.043 0.000 2.471 151 G HA2 -0.130 3.830 3.960 0.000 0.000 0.219 151 G HA3 -0.130 3.830 3.960 0.000 0.000 0.219 151 G C 1.627 176.609 174.900 0.136 0.000 1.125 151 G CA 0.002 45.147 45.100 0.076 0.000 0.775 151 G HN 0.260 nan 8.290 nan 0.000 0.548 152 L N 0.946 122.216 121.223 0.077 0.000 2.599 152 L HA 0.148 4.488 4.340 0.000 0.000 0.230 152 L C 1.278 178.175 176.870 0.044 0.000 1.141 152 L CA -0.199 54.658 54.840 0.028 0.000 0.877 152 L CB -0.309 41.712 42.059 -0.063 0.000 1.009 152 L HN 0.441 nan 8.230 nan 0.000 0.447 153 E N 0.757 121.007 120.200 0.084 0.000 2.452 153 E HA 0.111 4.461 4.350 0.000 0.000 0.261 153 E C 0.936 177.621 176.600 0.142 0.000 0.987 153 E CA 0.382 56.827 56.400 0.076 0.000 0.926 153 E CB 0.384 30.119 29.700 0.058 0.000 0.934 153 E HN 0.211 nan 8.360 nan 0.000 0.452 154 G N 2.523 111.387 108.800 0.108 0.000 2.153 154 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 154 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 154 G C 0.274 175.314 174.900 0.233 0.000 0.994 154 G CA 0.351 45.547 45.100 0.160 0.000 0.698 154 G HN 0.541 nan 8.290 nan 0.000 0.521 155 L N -0.279 120.965 121.223 0.036 0.000 2.127 155 L HA 0.399 4.739 4.340 0.000 0.000 0.203 155 L C 2.538 179.361 176.870 -0.079 0.000 1.080 155 L CA 2.267 56.956 54.840 -0.253 0.000 0.768 155 L CB -0.501 41.164 42.059 -0.656 0.000 0.924 155 L HN 0.357 nan 8.230 nan 0.000 0.444 156 L N -0.564 120.621 121.223 -0.063 0.000 2.013 156 L HA -0.239 4.101 4.340 0.000 0.000 0.212 156 L C 2.438 179.325 176.870 0.029 0.000 1.073 156 L CA 2.376 57.194 54.840 -0.036 0.000 0.753 156 L CB -1.072 40.969 42.059 -0.030 0.000 0.890 156 L HN 0.337 nan 8.230 nan 0.000 0.432 157 S N -0.812 114.936 115.700 0.080 0.000 2.382 157 S HA -0.196 4.274 4.470 0.000 0.000 0.228 157 S C 1.773 176.475 174.600 0.170 0.000 1.027 157 S CA 1.498 59.764 58.200 0.111 0.000 0.991 157 S CB -0.753 62.522 63.200 0.125 0.000 0.823 157 S HN 0.569 nan 8.310 nan 0.000 0.469 158 F N 2.384 122.379 119.950 0.076 0.000 2.102 158 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 158 F C 1.808 177.663 175.800 0.091 0.000 1.105 158 F CA 1.221 59.286 58.000 0.109 0.000 1.239 158 F CB -0.417 38.675 39.000 0.154 0.000 0.991 158 F HN 0.077 nan 8.300 nan 0.000 0.474 159 L N -0.620 120.633 121.223 0.049 0.000 2.083 159 L HA -0.228 4.112 4.340 0.000 0.000 0.209 159 L C 2.318 179.154 176.870 -0.057 0.000 1.083 159 L CA 0.611 55.416 54.840 -0.059 0.000 0.752 159 L CB -0.720 41.298 42.059 -0.068 0.000 0.899 159 L HN 0.203 nan 8.230 nan 0.000 0.433 160 L N -0.461 120.749 121.223 -0.023 0.000 2.056 160 L HA -0.155 4.185 4.340 0.000 0.000 0.207 160 L C 2.864 179.721 176.870 -0.022 0.000 1.078 160 L CA 2.361 57.191 54.840 -0.017 0.000 0.749 160 L CB -1.245 40.814 42.059 -0.001 0.000 0.901 160 L HN 0.434 nan 8.230 nan 0.000 0.433 161 T N -4.543 110.005 114.554 -0.010 0.000 2.851 161 T HA -0.168 4.182 4.350 0.000 0.000 0.262 161 T C 1.761 176.396 174.700 -0.110 0.000 1.043 161 T CA 1.176 63.259 62.100 -0.029 0.000 1.140 161 T CB -0.560 68.326 68.868 0.029 0.000 0.872 161 T HN 0.294 nan 8.240 nan 0.000 0.446 162 H N 1.780 120.695 119.070 -0.260 0.000 2.547 162 H HA 0.368 4.924 4.556 0.000 0.000 0.266 162 H C 0.327 175.554 175.328 -0.169 0.000 0.988 162 H CA 0.070 55.950 56.048 -0.279 0.000 1.147 162 H CB -0.188 29.233 29.762 -0.568 0.000 1.365 162 H HN 0.463 nan 8.280 nan 0.000 0.589 163 K N 0.340 120.717 120.400 -0.038 0.000 3.162 163 K HA -0.205 4.115 4.320 0.000 0.000 0.268 163 K C -0.620 175.987 176.600 0.012 0.000 1.062 163 K CA 0.472 56.748 56.287 -0.019 0.000 0.769 163 K CB -1.272 31.215 32.500 -0.022 0.000 1.274 163 K HN 0.344 nan 8.250 nan 0.000 0.478 164 K N 0.608 121.019 120.400 0.019 0.000 2.295 164 K HA 0.550 4.870 4.320 0.000 0.000 0.239 164 K C -0.083 176.549 176.600 0.053 0.000 0.991 164 K CA -1.046 55.296 56.287 0.092 0.000 0.845 164 K CB 1.766 34.399 32.500 0.220 0.000 1.197 164 K HN 0.094 nan 8.250 nan 0.000 0.441 165 R N 0.656 121.211 120.500 0.091 0.000 2.912 165 R HA 0.379 4.719 4.340 0.000 0.000 0.262 165 R C 0.756 177.061 176.300 0.008 0.000 1.057 165 R CA -0.819 55.281 56.100 0.001 0.000 0.981 165 R CB 0.775 31.085 30.300 0.018 0.000 1.201 165 R HN 0.380 nan 8.270 nan 0.000 0.484 166 L N 0.483 121.603 121.223 -0.172 0.000 2.395 166 L HA -0.047 4.293 4.340 0.000 0.000 0.218 166 L C 1.841 178.778 176.870 0.111 0.000 1.130 166 L CA 1.163 55.875 54.840 -0.213 0.000 0.826 166 L CB -0.228 41.460 42.059 -0.619 0.000 0.941 166 L HN 0.846 nan 8.230 nan 0.000 0.451 167 T N -4.977 109.667 114.554 0.150 0.000 3.129 167 T HA 0.042 4.392 4.350 0.000 0.000 0.251 167 T C 0.509 175.342 174.700 0.222 0.000 1.117 167 T CA -0.365 61.876 62.100 0.235 0.000 1.034 167 T CB -0.373 68.619 68.868 0.208 0.000 0.968 167 T HN 0.005 nan 8.240 nan 0.000 0.526 168 D N 2.361 122.917 120.400 0.260 0.000 2.382 168 D HA 0.152 4.792 4.640 0.000 0.000 0.245 168 D C 1.237 177.633 176.300 0.161 0.000 1.120 168 D CA -0.427 53.698 54.000 0.209 0.000 0.890 168 D CB 0.932 41.873 40.800 0.234 0.000 1.201 168 D HN 0.075 nan 8.370 nan 0.000 0.433 169 E N 1.547 121.794 120.200 0.080 0.000 2.187 169 E HA -0.237 4.113 4.350 0.000 0.000 0.199 169 E C 1.634 178.216 176.600 -0.030 0.000 1.004 169 E CA 0.999 57.425 56.400 0.042 0.000 0.813 169 E CB 0.020 29.732 29.700 0.021 0.000 0.736 169 E HN 0.713 nan 8.360 nan 0.000 0.468 170 E N -0.500 119.614 120.200 -0.143 0.000 2.268 170 E HA -0.151 4.199 4.350 0.000 0.000 0.195 170 E C 0.979 177.291 176.600 -0.480 0.000 0.995 170 E CA 0.773 56.960 56.400 -0.355 0.000 0.836 170 E CB -0.280 29.106 29.700 -0.524 0.000 0.763 170 E HN 0.226 nan 8.360 nan 0.000 0.491 171 F N 1.231 121.219 119.950 0.064 0.000 2.639 171 F HA 0.347 4.874 4.527 0.000 0.000 0.302 171 F C 0.446 176.350 175.800 0.173 0.000 1.097 171 F CA -0.439 57.625 58.000 0.107 0.000 1.294 171 F CB 0.456 39.539 39.000 0.139 0.000 1.027 171 F HN -0.258 nan 8.300 nan 0.000 0.550 172 R N 1.038 121.667 120.500 0.216 0.000 2.393 172 R HA 0.230 4.570 4.340 0.000 0.000 0.310 172 R C 0.013 176.364 176.300 0.085 0.000 0.968 172 R CA -0.702 55.528 56.100 0.217 0.000 0.867 172 R CB 1.490 31.899 30.300 0.181 0.000 1.124 172 R HN 0.136 nan 8.270 nan 0.000 0.450 173 E N 4.702 124.985 120.200 0.139 0.000 2.383 173 E HA -0.001 4.349 4.350 0.000 0.000 0.257 173 E C -1.579 175.056 176.600 0.058 0.000 1.079 173 E CA -1.611 54.810 56.400 0.035 0.000 0.934 173 E CB 0.754 30.561 29.700 0.179 0.000 0.978 173 E HN 0.275 nan 8.360 nan 0.000 0.462 174 P HA -0.178 nan 4.420 nan 0.000 0.218 174 P C 1.281 178.611 177.300 0.050 0.000 1.149 174 P CA 1.184 64.301 63.100 0.029 0.000 0.817 174 P CB 0.161 31.860 31.700 -0.001 0.000 0.785 175 S N -0.776 114.954 115.700 0.050 0.000 2.356 175 S HA -0.161 4.309 4.470 0.000 0.000 0.223 175 S C 1.959 176.616 174.600 0.094 0.000 1.032 175 S CA 2.221 60.459 58.200 0.063 0.000 1.005 175 S CB -2.010 61.224 63.200 0.057 0.000 0.867 175 S HN 0.308 nan 8.310 nan 0.000 0.449 176 T N -3.191 111.435 114.554 0.121 0.000 3.033 176 T HA 0.527 4.877 4.350 0.000 0.000 0.248 176 T C 1.761 176.589 174.700 0.213 0.000 1.040 176 T CA 0.838 63.044 62.100 0.175 0.000 1.133 176 T CB -0.331 68.650 68.868 0.188 0.000 0.895 176 T HN 1.340 nan 8.240 nan 0.000 0.465 177 G N 1.556 110.468 108.800 0.187 0.000 2.176 177 G HA2 -0.204 3.756 3.960 0.000 0.000 0.232 177 G HA3 -0.204 3.756 3.960 0.000 0.000 0.232 177 G C -0.048 174.997 174.900 0.243 0.000 0.986 177 G CA -0.124 45.100 45.100 0.206 0.000 0.643 177 G HN 0.661 nan 8.290 nan 0.000 0.522 178 K N 2.001 122.514 120.400 0.188 0.000 2.451 178 K HA 0.408 4.728 4.320 0.000 0.000 0.280 178 K C 1.451 178.156 176.600 0.175 0.000 1.020 178 K CA 0.684 56.990 56.287 0.031 0.000 1.008 178 K CB 0.591 32.989 32.500 -0.172 0.000 0.917 178 K HN 0.454 nan 8.250 nan 0.000 0.478 179 T N -1.486 113.144 114.554 0.127 0.000 2.793 179 T HA 0.038 4.388 4.350 0.000 0.000 0.299 179 T C 1.653 176.368 174.700 0.026 0.000 1.038 179 T CA -0.411 61.830 62.100 0.233 0.000 0.948 179 T CB 0.426 69.490 68.868 0.326 0.000 1.231 179 T HN 0.816 nan 8.240 nan 0.000 0.538 180 C N -0.290 119.044 119.300 0.058 0.000 2.456 180 C HA 0.162 4.622 4.460 0.000 0.000 0.279 180 C C 2.467 177.333 174.990 -0.207 0.000 1.427 180 C CA 0.070 58.934 59.018 -0.255 0.000 1.778 180 C CB -2.095 25.582 27.740 -0.105 0.000 1.842 180 C HN 0.751 nan 8.230 nan 0.000 0.531 181 L N 2.538 123.681 121.223 -0.133 0.000 2.072 181 L HA 0.150 4.490 4.340 0.000 0.000 0.205 181 L C -0.482 176.215 176.870 -0.289 0.000 1.079 181 L CA 1.976 56.661 54.840 -0.258 0.000 0.752 181 L CB -1.685 40.013 42.059 -0.602 0.000 0.906 181 L HN 0.080 nan 8.230 nan 0.000 0.436 182 P HA -0.161 nan 4.420 nan 0.000 0.215 182 P C 1.451 178.559 177.300 -0.319 0.000 1.157 182 P CA 1.313 64.201 63.100 -0.354 0.000 0.863 182 P CB 0.018 31.309 31.700 -0.683 0.000 0.787 183 K N 0.174 120.358 120.400 -0.360 0.000 2.152 183 K HA -0.101 4.219 4.320 0.000 0.000 0.206 183 K C 1.915 178.358 176.600 -0.261 0.000 1.048 183 K CA 1.567 57.654 56.287 -0.334 0.000 0.933 183 K CB -1.167 31.007 32.500 -0.544 0.000 0.721 183 K HN -0.052 nan 8.250 nan 0.000 0.447 184 A N 0.320 122.982 122.820 -0.263 0.000 1.877 184 A HA -0.101 4.219 4.320 0.000 0.000 0.216 184 A C 2.091 179.547 177.584 -0.214 0.000 1.186 184 A CA 1.539 53.445 52.037 -0.219 0.000 0.620 184 A CB -0.617 18.250 19.000 -0.221 0.000 0.822 184 A HN 0.307 nan 8.150 nan 0.000 0.443 185 L N -0.761 120.323 121.223 -0.231 0.000 2.376 185 L HA -0.017 4.323 4.340 0.000 0.000 0.219 185 L C 1.975 178.779 176.870 -0.110 0.000 1.133 185 L CA 0.383 55.106 54.840 -0.195 0.000 0.816 185 L CB -0.269 41.683 42.059 -0.179 0.000 0.933 185 L HN 0.333 nan 8.230 nan 0.000 0.449 186 L N -0.919 120.236 121.223 -0.113 0.000 2.509 186 L HA 0.057 4.397 4.340 0.000 0.000 0.222 186 L C 0.204 177.044 176.870 -0.050 0.000 1.123 186 L CA 0.294 55.094 54.840 -0.067 0.000 0.856 186 L CB -0.056 41.959 42.059 -0.073 0.000 0.985 186 L HN 0.260 nan 8.230 nan 0.000 0.456 187 N N 0.999 119.659 118.700 -0.067 0.000 2.623 187 N HA 0.447 5.187 4.740 0.000 0.000 0.256 187 N C -1.113 174.375 175.510 -0.036 0.000 1.045 187 N CA -0.083 52.940 53.050 -0.045 0.000 0.863 187 N CB 1.989 40.444 38.487 -0.052 0.000 1.182 187 N HN 0.037 nan 8.380 nan 0.000 0.523 188 L N 0.480 121.697 121.223 -0.011 0.000 2.346 188 L HA 0.416 4.756 4.340 0.000 0.000 0.274 188 L C 0.721 177.600 176.870 0.014 0.000 1.007 188 L CA -0.731 54.117 54.840 0.014 0.000 0.818 188 L CB 2.090 44.175 42.059 0.042 0.000 1.284 188 L HN 0.261 nan 8.230 nan 0.000 0.424 189 S N 2.771 118.482 115.700 0.018 0.000 2.835 189 S HA 0.508 4.978 4.470 0.000 0.000 0.286 189 S C 0.570 175.175 174.600 0.008 0.000 1.194 189 S CA 0.108 58.314 58.200 0.010 0.000 1.031 189 S CB -0.206 62.998 63.200 0.007 0.000 1.216 189 S HN 0.904 nan 8.310 nan 0.000 0.502 190 A N 2.994 125.817 122.820 0.004 0.000 2.648 190 A HA 0.051 4.371 4.320 0.000 0.000 0.297 190 A C 1.415 178.999 177.584 -0.000 0.000 1.467 190 A CA 0.765 52.800 52.037 -0.003 0.000 0.731 190 A CB -2.193 16.800 19.000 -0.012 0.000 1.085 190 A HN 2.398 nan 8.150 nan 0.000 0.437 191 G N -1.636 107.176 108.800 0.020 0.000 2.153 191 G HA2 -0.175 3.785 3.960 0.000 0.000 0.252 191 G HA3 -0.175 3.785 3.960 0.000 0.000 0.252 191 G C 0.024 174.979 174.900 0.092 0.000 0.994 191 G CA 0.782 45.908 45.100 0.043 0.000 0.698 191 G HN 1.463 nan 8.290 nan 0.000 0.521 192 R N -0.055 120.507 120.500 0.103 0.000 2.569 192 R HA 0.292 4.632 4.340 0.000 0.000 0.293 192 R C -1.282 175.102 176.300 0.140 0.000 1.186 192 R CA -0.819 55.376 56.100 0.157 0.000 0.956 192 R CB 1.008 31.327 30.300 0.031 0.000 1.196 192 R HN 0.209 nan 8.270 nan 0.000 0.444 193 N N 1.872 120.680 118.700 0.180 0.000 2.424 193 N HA 0.147 4.887 4.740 0.000 0.000 0.271 193 N C -0.291 175.262 175.510 0.072 0.000 0.985 193 N CA -0.200 52.880 53.050 0.049 0.000 0.921 193 N CB 1.213 39.662 38.487 -0.063 0.000 1.149 193 N HN 0.284 nan 8.380 nan 0.000 0.492 194 D N 1.203 121.633 120.400 0.051 0.000 2.340 194 D HA -0.037 4.603 4.640 0.000 0.000 0.220 194 D C 1.473 177.789 176.300 0.026 0.000 1.039 194 D CA 0.563 54.597 54.000 0.057 0.000 0.866 194 D CB 0.144 40.966 40.800 0.037 0.000 0.913 194 D HN 0.685 nan 8.370 nan 0.000 0.523 195 T N -1.666 112.884 114.554 -0.007 0.000 2.985 195 T HA 0.001 4.351 4.350 0.000 0.000 0.266 195 T C 2.184 176.870 174.700 -0.023 0.000 1.076 195 T CA 0.237 62.322 62.100 -0.025 0.000 1.135 195 T CB -0.217 68.622 68.868 -0.048 0.000 0.890 195 T HN 0.112 nan 8.240 nan 0.000 0.480 196 I N 2.074 122.619 120.570 -0.041 0.000 2.179 196 I HA -0.048 4.122 4.170 0.000 0.000 0.242 196 I C -0.531 175.600 176.117 0.023 0.000 1.088 196 I CA 1.036 62.302 61.300 -0.057 0.000 1.357 196 I CB -1.169 36.690 38.000 -0.236 0.000 1.051 196 I HN 0.214 nan 8.210 nan 0.000 0.409 197 P HA -0.175 nan 4.420 nan 0.000 0.216 197 P C 1.804 179.128 177.300 0.041 0.000 1.150 197 P CA 1.342 64.488 63.100 0.077 0.000 0.837 197 P CB 0.063 31.823 31.700 0.101 0.000 0.786 198 I N -1.405 119.177 120.570 0.021 0.000 2.406 198 I HA -0.109 4.061 4.170 0.000 0.000 0.249 198 I C 2.012 178.115 176.117 -0.024 0.000 1.122 198 I CA 1.080 62.376 61.300 -0.006 0.000 1.431 198 I CB -0.795 37.194 38.000 -0.019 0.000 1.087 198 I HN -0.211 nan 8.210 nan 0.000 0.424 199 L N -0.387 120.829 121.223 -0.011 0.000 2.043 199 L HA -0.253 4.087 4.340 0.000 0.000 0.212 199 L C 2.404 179.291 176.870 0.028 0.000 1.075 199 L CA 1.502 56.334 54.840 -0.013 0.000 0.752 199 L CB -0.621 41.495 42.059 0.096 0.000 0.891 199 L HN 0.267 nan 8.230 nan 0.000 0.432 200 L N -0.942 120.345 121.223 0.107 0.000 2.156 200 L HA -0.174 4.166 4.340 0.000 0.000 0.208 200 L C 2.154 179.046 176.870 0.036 0.000 1.095 200 L CA 0.885 55.798 54.840 0.122 0.000 0.770 200 L CB -0.492 41.627 42.059 0.100 0.000 0.914 200 L HN 0.262 nan 8.230 nan 0.000 0.439 201 D N 0.729 121.134 120.400 0.008 0.000 2.117 201 D HA -0.164 4.476 4.640 0.000 0.000 0.198 201 D C 2.184 178.462 176.300 -0.037 0.000 0.982 201 D CA 1.267 55.262 54.000 -0.009 0.000 0.828 201 D CB 0.077 40.873 40.800 -0.007 0.000 0.967 201 D HN 0.225 nan 8.370 nan 0.000 0.464 202 I N 0.405 120.933 120.570 -0.071 0.000 2.226 202 I HA -0.219 3.951 4.170 0.000 0.000 0.245 202 I C 2.463 178.499 176.117 -0.136 0.000 1.100 202 I CA 1.008 62.240 61.300 -0.114 0.000 1.374 202 I CB -0.320 37.578 38.000 -0.171 0.000 1.057 202 I HN 0.042 nan 8.210 nan 0.000 0.413 203 A N 0.156 122.877 122.820 -0.166 0.000 1.940 203 A HA -0.278 4.042 4.320 0.000 0.000 0.219 203 A C 2.296 179.846 177.584 -0.056 0.000 1.176 203 A CA 1.974 53.910 52.037 -0.168 0.000 0.631 203 A CB -0.619 18.299 19.000 -0.136 0.000 0.814 203 A HN 0.496 nan 8.150 nan 0.000 0.446 204 E N -0.247 119.940 120.200 -0.022 0.000 2.150 204 E HA -0.133 4.217 4.350 0.000 0.000 0.193 204 E C 1.614 178.207 176.600 -0.011 0.000 0.985 204 E CA 1.022 57.421 56.400 -0.001 0.000 0.814 204 E CB -0.042 29.662 29.700 0.007 0.000 0.752 204 E HN 0.600 nan 8.360 nan 0.000 0.466 205 K N -0.398 119.986 120.400 -0.027 0.000 2.459 205 K HA -0.011 4.309 4.320 0.000 0.000 0.193 205 K C 1.423 178.005 176.600 -0.029 0.000 1.030 205 K CA 1.208 57.480 56.287 -0.025 0.000 1.026 205 K CB 0.397 32.880 32.500 -0.028 0.000 0.809 205 K HN 0.145 nan 8.250 nan 0.000 0.504 206 T N -3.281 111.249 114.554 -0.040 0.000 3.085 206 T HA 0.189 4.539 4.350 0.000 0.000 0.264 206 T C 0.909 175.598 174.700 -0.019 0.000 1.019 206 T CA 0.098 62.176 62.100 -0.037 0.000 0.910 206 T CB 0.668 69.498 68.868 -0.064 0.000 1.059 206 T HN 0.175 nan 8.240 nan 0.000 0.542 207 G N 2.123 110.918 108.800 -0.008 0.000 2.353 207 G HA2 -0.256 3.704 3.960 0.000 0.000 0.294 207 G HA3 -0.256 3.704 3.960 0.000 0.000 0.294 207 G C 0.062 174.972 174.900 0.016 0.000 1.077 207 G CA 0.196 45.301 45.100 0.008 0.000 1.098 207 G HN 0.682 nan 8.290 nan 0.000 0.511 208 N N -0.792 117.918 118.700 0.018 0.000 2.361 208 N HA 0.136 4.876 4.740 0.000 0.000 0.253 208 N C 1.483 177.044 175.510 0.085 0.000 1.413 208 N CA 0.151 53.223 53.050 0.037 0.000 0.821 208 N CB 0.070 38.553 38.487 -0.007 0.000 1.380 208 N HN 0.438 nan 8.380 nan 0.000 0.493 209 M N 0.100 119.752 119.600 0.086 0.000 2.216 209 M HA 0.075 4.555 4.480 0.000 0.000 0.264 209 M C 2.192 178.576 176.300 0.141 0.000 1.080 209 M CA 1.064 56.440 55.300 0.126 0.000 1.153 209 M CB 0.056 32.704 32.600 0.080 0.000 1.356 209 M HN 0.114 nan 8.290 nan 0.000 0.432 210 R N 0.052 120.612 120.500 0.101 0.000 2.096 210 R HA -0.194 4.146 4.340 0.000 0.000 0.235 210 R C 1.986 178.345 176.300 0.097 0.000 1.127 210 R CA 1.902 58.054 56.100 0.086 0.000 0.968 210 R CB -0.172 30.172 30.300 0.075 0.000 0.861 210 R HN 0.487 nan 8.270 nan 0.000 0.440 211 E N -0.577 119.695 120.200 0.119 0.000 2.106 211 E HA -0.204 4.146 4.350 0.000 0.000 0.192 211 E C 1.674 178.383 176.600 0.181 0.000 0.984 211 E CA 1.017 57.495 56.400 0.131 0.000 0.806 211 E CB -0.145 29.631 29.700 0.126 0.000 0.750 211 E HN 0.390 nan 8.360 nan 0.000 0.458 212 F N 0.747 120.719 119.950 0.037 0.000 2.146 212 F HA -0.136 4.391 4.527 0.000 0.000 0.298 212 F C 1.905 177.728 175.800 0.038 0.000 1.096 212 F CA 1.098 59.118 58.000 0.034 0.000 1.275 212 F CB 0.091 39.097 39.000 0.010 0.000 1.008 212 F HN -0.003 nan 8.300 nan 0.000 0.480 213 I N 0.486 121.001 120.570 -0.092 0.000 2.286 213 I HA -0.269 3.901 4.170 0.000 0.000 0.245 213 I C 1.029 177.083 176.117 -0.104 0.000 1.104 213 I CA 0.971 62.153 61.300 -0.196 0.000 1.397 213 I CB -0.520 37.430 38.000 -0.084 0.000 1.072 213 I HN 0.149 nan 8.210 nan 0.000 0.417 214 N N 0.614 119.304 118.700 -0.017 0.000 2.314 214 N HA 0.010 4.750 4.740 0.000 0.000 0.200 214 N C 0.428 175.967 175.510 0.048 0.000 1.135 214 N CA 0.174 53.232 53.050 0.014 0.000 0.835 214 N CB 0.153 38.659 38.487 0.031 0.000 0.989 214 N HN 0.009 nan 8.380 nan 0.000 0.478 215 S N 3.086 118.823 115.700 0.061 0.000 2.466 215 S HA 0.116 4.586 4.470 0.000 0.000 0.286 215 S C -2.309 172.388 174.600 0.161 0.000 1.221 215 S CA -1.010 57.263 58.200 0.121 0.000 1.091 215 S CB 0.286 63.578 63.200 0.153 0.000 0.956 215 S HN 0.128 nan 8.310 nan 0.000 0.501 216 P HA 0.326 nan 4.420 nan 0.000 0.280 216 P C -0.746 176.643 177.300 0.148 0.000 1.244 216 P CA -0.396 62.739 63.100 0.058 0.000 0.784 216 P CB 0.504 32.221 31.700 0.027 0.000 0.913 217 F N 0.950 120.950 119.950 0.083 0.000 2.679 217 F HA 0.865 5.392 4.527 -0.000 0.000 0.341 217 F C -0.275 175.583 175.800 0.097 0.000 1.095 217 F CA -1.539 56.514 58.000 0.089 0.000 1.004 217 F CB 1.503 40.557 39.000 0.090 0.000 1.388 217 F HN 0.338 nan 8.300 nan 0.000 0.505 218 R N -0.182 120.520 120.500 0.337 0.000 2.668 218 R HA 0.663 5.003 4.340 0.000 0.000 0.272 218 R C -2.294 174.178 176.300 0.286 0.000 1.019 218 R CA -0.852 55.377 56.100 0.216 0.000 0.894 218 R CB 2.049 32.415 30.300 0.111 0.000 1.228 218 R HN 0.775 nan 8.270 nan 0.000 0.460 219 D N 0.468 121.022 120.400 0.258 0.000 2.687 219 D HA 0.136 4.776 4.640 0.000 0.000 0.264 219 D C 0.521 176.885 176.300 0.108 0.000 1.091 219 D CA -0.965 53.159 54.000 0.206 0.000 1.123 219 D CB 0.705 41.670 40.800 0.275 0.000 1.407 219 D HN 0.199 nan 8.370 nan 0.000 0.591 220 V N -0.546 119.374 119.914 0.009 0.000 2.688 220 V HA -0.227 3.893 4.120 0.000 0.000 0.256 220 V C 0.907 176.965 176.094 -0.061 0.000 1.084 220 V CA 1.662 63.943 62.300 -0.032 0.000 1.103 220 V CB -0.830 30.901 31.823 -0.153 0.000 0.688 220 V HN 0.536 nan 8.190 nan 0.000 0.480 221 Y N -1.563 118.831 120.300 0.156 0.000 2.343 221 Y HA 0.262 4.813 4.550 0.000 0.000 0.294 221 Y C 0.618 176.393 175.900 -0.209 0.000 1.122 221 Y CA -0.006 58.125 58.100 0.052 0.000 1.173 221 Y CB -0.088 38.485 38.460 0.188 0.000 1.077 221 Y HN 0.288 nan 8.280 nan 0.000 0.542 222 Y N 0.141 120.591 120.300 0.250 0.000 2.512 222 Y HA 0.483 5.033 4.550 0.000 0.000 0.348 222 Y C -0.032 175.871 175.900 0.006 0.000 0.990 222 Y CA -1.875 56.289 58.100 0.108 0.000 1.033 222 Y CB 1.568 40.076 38.460 0.080 0.000 1.259 222 Y HN -0.204 nan 8.280 nan 0.000 0.461 223 R N 0.093 120.666 120.500 0.122 0.000 2.832 223 R HA 0.745 5.085 4.340 0.000 0.000 0.271 223 R C 0.389 176.681 176.300 -0.013 0.000 0.996 223 R CA -0.454 55.663 56.100 0.028 0.000 0.977 223 R CB 1.656 31.952 30.300 -0.007 0.000 1.168 223 R HN 0.923 nan 8.270 nan 0.000 0.482 224 G N 0.670 109.431 108.800 -0.065 0.000 2.160 224 G HA2 -0.293 3.667 3.960 0.000 0.000 0.251 224 G HA3 -0.293 3.667 3.960 0.000 0.000 0.251 224 G C -0.109 174.694 174.900 -0.162 0.000 1.008 224 G CA 0.389 45.444 45.100 -0.075 0.000 0.724 224 G HN 0.646 nan 8.290 nan 0.000 0.514 225 Q N -0.061 119.496 119.800 -0.405 0.000 2.443 225 Q HA 0.551 4.891 4.340 0.000 0.000 0.232 225 Q C 0.794 176.452 176.000 -0.570 0.000 1.026 225 Q CA 0.938 56.373 55.803 -0.612 0.000 0.924 225 Q CB 0.784 28.850 28.738 -1.120 0.000 1.256 225 Q HN 0.706 nan 8.270 nan 0.000 0.519 226 T N -3.944 110.543 114.554 -0.112 0.000 2.816 226 T HA 0.531 4.881 4.350 0.000 0.000 0.299 226 T C 0.439 175.288 174.700 0.248 0.000 1.230 226 T CA -0.342 61.803 62.100 0.075 0.000 1.007 226 T CB 1.059 69.936 68.868 0.014 0.000 1.289 226 T HN 0.521 nan 8.240 nan 0.000 0.508 227 A N 0.199 123.123 122.820 0.175 0.000 1.933 227 A HA 0.051 4.371 4.320 0.000 0.000 0.218 227 A C 2.108 179.695 177.584 0.004 0.000 1.175 227 A CA 1.705 53.784 52.037 0.070 0.000 0.628 227 A CB -1.014 17.932 19.000 -0.091 0.000 0.814 227 A HN 0.831 nan 8.150 nan 0.000 0.444 228 L N -0.489 120.695 121.223 -0.065 0.000 2.046 228 L HA -0.161 4.179 4.340 0.000 0.000 0.208 228 L C 2.208 179.004 176.870 -0.123 0.000 1.077 228 L CA 2.478 57.243 54.840 -0.125 0.000 0.747 228 L CB -0.986 40.950 42.059 -0.205 0.000 0.896 228 L HN 0.580 nan 8.230 nan 0.000 0.432 229 H N -0.900 118.139 119.070 -0.051 0.000 2.319 229 H HA -0.172 4.384 4.556 0.000 0.000 0.297 229 H C 2.273 177.552 175.328 -0.082 0.000 1.097 229 H CA 2.231 58.217 56.048 -0.104 0.000 1.285 229 H CB -0.135 29.556 29.762 -0.118 0.000 1.368 229 H HN 0.337 nan 8.280 nan 0.000 0.495 230 I N 0.225 120.873 120.570 0.131 0.000 2.252 230 I HA -0.241 3.929 4.170 0.000 0.000 0.245 230 I C 2.704 178.835 176.117 0.023 0.000 1.102 230 I CA 0.788 62.136 61.300 0.081 0.000 1.385 230 I CB -0.390 37.673 38.000 0.105 0.000 1.064 230 I HN 0.332 nan 8.210 nan 0.000 0.414 231 A N 1.151 123.977 122.820 0.010 0.000 1.940 231 A HA -0.177 4.143 4.320 0.000 0.000 0.219 231 A C 2.283 179.869 177.584 0.003 0.000 1.176 231 A CA 1.555 53.602 52.037 0.016 0.000 0.631 231 A CB -0.702 18.303 19.000 0.008 0.000 0.814 231 A HN 0.388 nan 8.150 nan 0.000 0.446 232 I N -0.973 119.579 120.570 -0.031 0.000 2.333 232 I HA -0.169 4.001 4.170 0.000 0.000 0.246 232 I C 2.534 178.612 176.117 -0.066 0.000 1.106 232 I CA 1.512 62.780 61.300 -0.054 0.000 1.411 232 I CB -0.274 37.673 38.000 -0.089 0.000 1.082 232 I HN 0.421 nan 8.210 nan 0.000 0.420 233 E N 1.651 121.807 120.200 -0.073 0.000 2.058 233 E HA -0.225 4.125 4.350 0.000 0.000 0.194 233 E C 2.136 178.705 176.600 -0.052 0.000 0.997 233 E CA 1.560 57.910 56.400 -0.083 0.000 0.801 233 E CB -0.058 29.600 29.700 -0.069 0.000 0.746 233 E HN 0.146 nan 8.360 nan 0.000 0.450 234 R N 0.378 120.866 120.500 -0.021 0.000 2.307 234 R HA 0.127 4.467 4.340 0.000 0.000 0.199 234 R C 0.256 176.552 176.300 -0.007 0.000 1.000 234 R CA 0.709 56.804 56.100 -0.008 0.000 1.023 234 R CB -0.458 29.852 30.300 0.017 0.000 0.908 234 R HN 0.256 nan 8.270 nan 0.000 0.473 235 R N -1.021 119.469 120.500 -0.016 0.000 3.305 235 R HA -0.139 4.201 4.340 0.000 0.000 0.268 235 R C -0.728 175.568 176.300 -0.007 0.000 1.087 235 R CA 0.556 56.644 56.100 -0.020 0.000 0.725 235 R CB -2.729 27.551 30.300 -0.034 0.000 1.233 235 R HN 0.169 nan 8.270 nan 0.000 0.416 236 C N 0.744 120.053 119.300 0.015 0.000 2.225 236 C HA 0.231 4.691 4.460 0.000 0.000 0.323 236 C C 1.947 176.925 174.990 -0.020 0.000 1.164 236 C CA -0.655 58.372 59.018 0.016 0.000 1.565 236 C CB 0.547 28.363 27.740 0.125 0.000 2.124 236 C HN 0.645 nan 8.230 nan 0.000 0.461 237 K N 2.679 123.045 120.400 -0.057 0.000 2.063 237 K HA -0.205 4.116 4.320 0.000 0.000 0.208 237 K C 2.141 178.648 176.600 -0.155 0.000 1.048 237 K CA 1.735 57.961 56.287 -0.101 0.000 0.928 237 K CB -0.336 32.108 32.500 -0.095 0.000 0.713 237 K HN 0.936 nan 8.250 nan 0.000 0.442 238 H N -0.744 118.174 119.070 -0.253 0.000 2.293 238 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 238 H C 1.639 176.818 175.328 -0.248 0.000 1.082 238 H CA 2.098 57.958 56.048 -0.312 0.000 1.308 238 H CB -0.046 29.455 29.762 -0.435 0.000 1.375 238 H HN 0.258 nan 8.280 nan 0.000 0.495 239 Y N 0.284 120.518 120.300 -0.110 0.000 2.352 239 Y HA -0.109 4.441 4.550 0.000 0.000 0.292 239 Y C 2.935 178.730 175.900 -0.174 0.000 1.136 239 Y CA 0.675 58.683 58.100 -0.152 0.000 1.227 239 Y CB -0.585 37.851 38.460 -0.040 0.000 0.991 239 Y HN 0.024 nan 8.280 nan 0.000 0.545 240 V N 0.069 119.967 119.914 -0.027 0.000 2.261 240 V HA -0.283 3.837 4.120 0.000 0.000 0.246 240 V C 2.152 178.153 176.094 -0.154 0.000 1.047 240 V CA 2.049 64.304 62.300 -0.076 0.000 1.015 240 V CB -0.538 31.236 31.823 -0.081 0.000 0.642 240 V HN 0.368 nan 8.190 nan 0.000 0.446 241 E N -0.255 119.731 120.200 -0.357 0.000 2.097 241 E HA -0.270 4.080 4.350 0.000 0.000 0.196 241 E C 2.227 178.705 176.600 -0.203 0.000 1.000 241 E CA 1.608 57.704 56.400 -0.506 0.000 0.804 241 E CB -0.208 29.117 29.700 -0.625 0.000 0.740 241 E HN 0.507 nan 8.360 nan 0.000 0.454 242 L N 0.672 121.753 121.223 -0.237 0.000 2.027 242 L HA -0.199 4.141 4.340 0.000 0.000 0.206 242 L C 2.335 179.151 176.870 -0.090 0.000 1.074 242 L CA 1.018 55.754 54.840 -0.174 0.000 0.745 242 L CB -0.074 41.870 42.059 -0.192 0.000 0.898 242 L HN 0.154 nan 8.230 nan 0.000 0.433 243 L N -1.420 119.764 121.223 -0.065 0.000 2.083 243 L HA -0.203 4.137 4.340 0.000 0.000 0.209 243 L C 2.419 179.264 176.870 -0.042 0.000 1.083 243 L CA 0.765 55.573 54.840 -0.053 0.000 0.752 243 L CB -0.587 41.439 42.059 -0.056 0.000 0.899 243 L HN 0.099 nan 8.230 nan 0.000 0.433 244 V N -0.191 119.725 119.914 0.003 0.000 2.343 244 V HA -0.273 3.847 4.120 0.000 0.000 0.247 244 V C 2.340 178.407 176.094 -0.045 0.000 1.051 244 V CA 1.815 64.144 62.300 0.047 0.000 1.036 244 V CB -0.475 31.473 31.823 0.209 0.000 0.654 244 V HN 0.444 nan 8.190 nan 0.000 0.451 245 E N -0.215 119.936 120.200 -0.081 0.000 2.204 245 E HA -0.154 4.196 4.350 0.000 0.000 0.194 245 E C 1.475 177.767 176.600 -0.513 0.000 0.989 245 E CA 0.760 56.992 56.400 -0.281 0.000 0.824 245 E CB -0.011 29.623 29.700 -0.110 0.000 0.756 245 E HN 0.526 nan 8.360 nan 0.000 0.477 246 K N -0.381 119.862 120.400 -0.262 0.000 2.570 246 K HA 0.181 4.501 4.320 0.000 0.000 0.210 246 K C -0.084 176.459 176.600 -0.095 0.000 1.048 246 K CA 0.253 56.433 56.287 -0.178 0.000 1.167 246 K CB 1.219 33.673 32.500 -0.077 0.000 0.892 246 K HN 0.147 nan 8.250 nan 0.000 0.480 247 G N 1.148 109.889 108.800 -0.098 0.000 2.414 247 G HA2 -0.196 3.764 3.960 0.000 0.000 0.256 247 G HA3 -0.196 3.764 3.960 0.000 0.000 0.256 247 G C -0.144 174.782 174.900 0.043 0.000 1.128 247 G CA -0.119 45.021 45.100 0.066 0.000 0.944 247 G HN 0.399 nan 8.290 nan 0.000 0.500 248 A N -0.065 122.767 122.820 0.019 0.000 2.304 248 A HA 0.664 4.984 4.320 0.000 0.000 0.301 248 A C 0.291 177.871 177.584 -0.007 0.000 1.132 248 A CA 0.116 52.148 52.037 -0.009 0.000 0.819 248 A CB 0.801 19.778 19.000 -0.037 0.000 1.094 248 A HN 0.662 nan 8.150 nan 0.000 0.492 249 D N 1.783 122.171 120.400 -0.020 0.000 2.344 249 D HA 0.206 4.846 4.640 0.000 0.000 0.253 249 D C 1.135 177.377 176.300 -0.097 0.000 1.255 249 D CA 0.203 54.190 54.000 -0.022 0.000 0.894 249 D CB 0.755 41.562 40.800 0.013 0.000 1.067 249 D HN 0.378 nan 8.370 nan 0.000 0.492 250 V N 2.320 122.126 119.914 -0.181 0.000 3.510 250 V HA 0.059 4.179 4.120 0.000 0.000 0.270 250 V C 0.592 176.410 176.094 -0.460 0.000 1.201 250 V CA 0.853 62.954 62.300 -0.333 0.000 1.166 250 V CB -0.653 30.931 31.823 -0.398 0.000 0.825 250 V HN 0.565 nan 8.190 nan 0.000 0.484 251 H N 0.629 119.695 119.070 -0.007 0.000 2.567 251 H HA 0.611 5.167 4.556 -0.000 0.000 0.267 251 H C 0.986 176.330 175.328 0.027 0.000 1.148 251 H CA 0.154 56.209 56.048 0.013 0.000 1.031 251 H CB 0.598 30.368 29.762 0.014 0.000 1.691 251 H HN 0.555 nan 8.280 nan 0.000 0.588 252 A N 1.570 124.433 122.820 0.072 0.000 2.492 252 A HA 0.162 4.482 4.320 0.000 0.000 0.254 252 A C 0.354 178.069 177.584 0.218 0.000 1.091 252 A CA -0.069 52.028 52.037 0.100 0.000 0.768 252 A CB 0.193 19.210 19.000 0.028 0.000 1.028 252 A HN 0.361 nan 8.150 nan 0.000 0.498 253 Q N 1.579 121.489 119.800 0.184 0.000 2.331 253 Q HA 0.466 4.806 4.340 0.000 0.000 0.257 253 Q C -0.092 175.966 176.000 0.097 0.000 0.957 253 Q CA -0.357 55.545 55.803 0.164 0.000 0.923 253 Q CB 1.683 30.479 28.738 0.096 0.000 1.212 253 Q HN 0.816 nan 8.270 nan 0.000 0.443 254 A N 4.341 127.151 122.820 -0.016 0.000 2.539 254 A HA 0.248 4.568 4.320 0.000 0.000 0.306 254 A C -0.238 177.332 177.584 -0.022 0.000 1.392 254 A CA -0.320 51.578 52.037 -0.233 0.000 1.060 254 A CB -0.049 18.497 19.000 -0.757 0.000 1.134 254 A HN 0.673 nan 8.150 nan 0.000 0.542 255 R N 1.641 122.188 120.500 0.079 0.000 2.410 255 R HA 0.465 4.805 4.340 0.000 0.000 0.288 255 R C 1.051 177.464 176.300 0.188 0.000 1.051 255 R CA 0.287 56.454 56.100 0.111 0.000 1.021 255 R CB 1.082 31.413 30.300 0.051 0.000 1.032 255 R HN 0.700 nan 8.270 nan 0.000 0.481 256 G N 1.213 110.101 108.800 0.147 0.000 2.651 256 G HA2 0.101 4.061 3.960 0.000 0.000 0.260 256 G HA3 0.101 4.061 3.960 0.000 0.000 0.260 256 G C 0.099 174.962 174.900 -0.062 0.000 1.216 256 G CA -0.445 44.710 45.100 0.090 0.000 0.913 256 G HN 0.455 nan 8.290 nan 0.000 0.535 257 R N -0.507 119.865 120.500 -0.213 0.000 1.929 257 R HA 0.265 4.605 4.340 0.000 0.000 0.125 257 R C 0.397 176.423 176.300 -0.457 0.000 1.949 257 R CA -0.169 55.648 56.100 -0.471 0.000 1.683 257 R CB -0.682 29.104 30.300 -0.856 0.000 1.373 257 R HN 0.533 nan 8.270 nan 0.000 0.481 258 F N 1.182 121.058 119.950 -0.123 0.000 2.378 258 F HA 0.482 5.009 4.527 0.000 0.000 0.325 258 F C 0.661 176.330 175.800 -0.218 0.000 1.097 258 F CA -1.476 56.407 58.000 -0.196 0.000 1.079 258 F CB 0.250 39.125 39.000 -0.208 0.000 1.240 258 F HN 0.185 nan 8.300 nan 0.000 0.519 259 F N -0.559 119.377 119.950 -0.023 0.000 2.461 259 F HA 0.813 5.340 4.527 0.000 0.000 0.332 259 F C -0.436 175.278 175.800 -0.144 0.000 1.073 259 F CA -1.096 56.762 58.000 -0.236 0.000 1.017 259 F CB 0.926 39.788 39.000 -0.229 0.000 1.301 259 F HN 0.369 nan 8.300 nan 0.000 0.492 260 Q N 0.708 120.693 119.800 0.308 0.000 2.633 260 Q HA 0.608 4.948 4.340 0.000 0.000 0.292 260 Q C -2.412 173.681 176.000 0.155 0.000 1.089 260 Q CA -1.605 54.298 55.803 0.166 0.000 0.811 260 Q CB 1.610 30.381 28.738 0.057 0.000 1.472 260 Q HN 0.645 nan 8.270 nan 0.000 0.464 261 P HA 0.378 nan 4.420 nan 0.000 0.317 261 P C -0.386 176.989 177.300 0.124 0.000 1.301 261 P CA -0.452 62.712 63.100 0.107 0.000 0.799 261 P CB 0.990 32.750 31.700 0.101 0.000 1.344 262 K N -0.425 120.036 120.400 0.102 0.000 2.116 262 K HA 0.011 4.331 4.320 0.000 0.000 0.203 262 K C 0.133 176.795 176.600 0.103 0.000 1.052 262 K CA 1.095 57.449 56.287 0.111 0.000 0.952 262 K CB -1.013 31.539 32.500 0.087 0.000 0.729 262 K HN 0.262 nan 8.250 nan 0.000 0.446 263 D N 2.380 122.833 120.400 0.089 0.000 2.346 263 D HA -0.088 4.552 4.640 0.000 0.000 0.236 263 D C -0.228 176.126 176.300 0.091 0.000 1.259 263 D CA 0.118 54.165 54.000 0.078 0.000 0.898 263 D CB 0.227 41.069 40.800 0.071 0.000 1.178 263 D HN 0.312 nan 8.370 nan 0.000 0.457 264 E N -0.437 119.811 120.200 0.079 0.000 3.250 264 E HA 0.076 4.426 4.350 0.000 0.000 0.244 264 E C -0.412 176.265 176.600 0.128 0.000 0.931 264 E CA 0.363 56.815 56.400 0.087 0.000 0.954 264 E CB -0.467 29.286 29.700 0.087 0.000 0.894 264 E HN 0.512 nan 8.360 nan 0.000 0.560 265 G N 3.380 112.235 108.800 0.092 0.000 3.332 265 G HA2 0.344 4.304 3.960 0.000 0.000 0.300 265 G HA3 0.344 4.304 3.960 0.000 0.000 0.300 265 G C 0.201 174.990 174.900 -0.184 0.000 2.973 265 G CA -0.365 44.795 45.100 0.099 0.000 0.684 265 G HN 0.667 nan 8.290 nan 0.000 0.317 266 G N 0.781 109.218 108.800 -0.605 0.000 3.297 266 G HA2 0.105 4.065 3.960 0.000 0.000 0.225 266 G HA3 0.105 4.065 3.960 0.000 0.000 0.225 266 G C 0.670 175.280 174.900 -0.483 0.000 1.171 266 G CA 0.753 45.544 45.100 -0.515 0.000 1.652 266 G HN 0.644 nan 8.290 nan 0.000 0.564 267 Y N 0.812 120.903 120.300 -0.349 0.000 2.256 267 Y HA 0.371 4.921 4.550 0.000 0.000 0.267 267 Y C 0.913 177.018 175.900 0.341 0.000 1.069 267 Y CA -0.182 57.886 58.100 -0.054 0.000 1.070 267 Y CB -0.281 38.176 38.460 -0.005 0.000 1.020 267 Y HN 0.399 nan 8.280 nan 0.000 0.476 268 F N 0.961 120.878 119.950 -0.055 0.000 2.146 268 F HA -0.284 4.243 4.527 -0.000 0.000 0.375 268 F C -1.409 174.280 175.800 -0.184 0.000 1.135 268 F CA -0.189 57.799 58.000 -0.019 0.000 1.259 268 F CB -1.495 37.554 39.000 0.081 0.000 1.902 268 F HN 0.312 nan 8.300 nan 0.000 0.753 269 Y N 9.026 128.887 120.300 -0.732 0.000 2.544 269 Y HA 0.346 4.896 4.550 0.000 0.000 0.330 269 Y C 0.654 176.108 175.900 -0.743 0.000 1.136 269 Y CA 0.090 57.748 58.100 -0.736 0.000 1.417 269 Y CB 0.269 38.512 38.460 -0.362 0.000 1.229 269 Y HN 0.419 nan 8.280 nan 0.000 0.532 270 F N 2.275 121.508 119.950 -1.196 0.000 2.798 270 F HA 0.507 5.034 4.527 0.000 0.000 0.328 270 F C 1.078 176.377 175.800 -0.836 0.000 1.098 270 F CA -0.338 57.102 58.000 -0.933 0.000 1.172 270 F CB 0.346 39.022 39.000 -0.540 0.000 1.072 270 F HN 0.643 nan 8.300 nan 0.000 0.555 271 G N 0.514 108.419 108.800 -1.492 0.000 2.176 271 G HA2 -0.265 3.695 3.960 0.000 0.000 0.232 271 G HA3 -0.265 3.695 3.960 0.000 0.000 0.232 271 G C 0.381 175.112 174.900 -0.282 0.000 0.986 271 G CA 0.308 45.005 45.100 -0.672 0.000 0.643 271 G HN 0.439 nan 8.290 nan 0.000 0.522 272 E N -2.087 117.810 120.200 -0.505 0.000 4.795 272 E HA -0.255 4.095 4.350 0.000 0.000 0.162 272 E C 0.953 177.729 176.600 0.293 0.000 1.142 272 E CA 1.623 57.921 56.400 -0.169 0.000 2.419 272 E CB -1.229 28.440 29.700 -0.051 0.000 1.740 272 E HN 0.625 nan 8.360 nan 0.000 0.493 273 L N 1.794 123.165 121.223 0.246 0.000 2.418 273 L HA 0.156 4.496 4.340 0.000 0.000 0.265 273 L C -1.543 175.464 176.870 0.229 0.000 1.143 273 L CA -1.557 53.429 54.840 0.243 0.000 0.809 273 L CB 0.118 42.277 42.059 0.167 0.000 1.124 273 L HN -0.076 nan 8.230 nan 0.000 0.456 274 P HA -0.180 nan 4.420 nan 0.000 0.216 274 P C 1.516 178.805 177.300 -0.018 0.000 1.150 274 P CA 0.825 63.902 63.100 -0.039 0.000 0.837 274 P CB 0.235 31.837 31.700 -0.163 0.000 0.786 275 L N -0.622 120.605 121.223 0.006 0.000 2.017 275 L HA -0.112 4.228 4.340 0.000 0.000 0.208 275 L C 2.144 179.034 176.870 0.034 0.000 1.073 275 L CA 2.018 56.867 54.840 0.015 0.000 0.745 275 L CB -1.282 40.796 42.059 0.031 0.000 0.894 275 L HN -0.143 nan 8.230 nan 0.000 0.432 276 S N -0.579 115.163 115.700 0.071 0.000 2.402 276 S HA -0.122 4.348 4.470 0.000 0.000 0.229 276 S C 1.756 176.411 174.600 0.091 0.000 1.021 276 S CA 1.243 59.493 58.200 0.084 0.000 0.974 276 S CB -0.475 62.781 63.200 0.093 0.000 0.800 276 S HN 0.416 nan 8.310 nan 0.000 0.484 277 L N 2.186 123.442 121.223 0.054 0.000 2.017 277 L HA 0.055 4.395 4.340 0.000 0.000 0.208 277 L C 2.335 179.142 176.870 -0.106 0.000 1.073 277 L CA 1.965 56.684 54.840 -0.202 0.000 0.745 277 L CB -1.193 40.527 42.059 -0.565 0.000 0.894 277 L HN 0.233 nan 8.230 nan 0.000 0.432 278 A N -0.603 122.179 122.820 -0.063 0.000 1.930 278 A HA -0.018 4.302 4.320 0.000 0.000 0.217 278 A C 2.427 180.017 177.584 0.010 0.000 1.175 278 A CA 1.608 53.623 52.037 -0.037 0.000 0.627 278 A CB -1.071 17.912 19.000 -0.029 0.000 0.815 278 A HN 0.579 nan 8.150 nan 0.000 0.443 279 A N -1.125 121.716 122.820 0.036 0.000 1.898 279 A HA -0.157 4.163 4.320 0.000 0.000 0.216 279 A C 2.085 179.779 177.584 0.183 0.000 1.181 279 A CA 1.637 53.721 52.037 0.080 0.000 0.620 279 A CB -1.101 17.935 19.000 0.061 0.000 0.819 279 A HN 0.590 nan 8.150 nan 0.000 0.442 280 C N -0.104 119.304 119.300 0.180 0.000 2.576 280 C HA 0.117 4.577 4.460 0.000 0.000 0.267 280 C C 2.116 177.315 174.990 0.347 0.000 1.364 280 C CA 1.122 60.321 59.018 0.301 0.000 1.723 280 C CB -1.443 26.434 27.740 0.229 0.000 1.778 280 C HN 0.754 nan 8.230 nan 0.000 0.572 281 T N -3.085 111.565 114.554 0.160 0.000 3.132 281 T HA 0.180 4.530 4.350 0.000 0.000 0.274 281 T C 0.282 174.886 174.700 -0.159 0.000 1.011 281 T CA -0.103 61.995 62.100 -0.002 0.000 0.899 281 T CB -0.743 68.105 68.868 -0.034 0.000 1.089 281 T HN 0.582 nan 8.240 nan 0.000 0.543 282 N N 1.682 120.312 118.700 -0.117 0.000 2.681 282 N HA -0.167 4.573 4.740 0.000 0.000 0.259 282 N C -0.943 174.492 175.510 -0.125 0.000 1.066 282 N CA 0.187 53.117 53.050 -0.200 0.000 0.717 282 N CB -0.496 37.579 38.487 -0.688 0.000 0.885 282 N HN 0.660 nan 8.380 nan 0.000 0.547 283 Q N 0.095 119.855 119.800 -0.066 0.000 3.122 283 Q HA 0.186 4.526 4.340 0.000 0.000 0.282 283 Q C -1.825 174.118 176.000 -0.095 0.000 0.947 283 Q CA -1.479 54.287 55.803 -0.062 0.000 0.812 283 Q CB 1.466 30.183 28.738 -0.036 0.000 1.333 283 Q HN 0.366 nan 8.270 nan 0.000 0.430 284 P HA -0.205 nan 4.420 nan 0.000 0.218 284 P C 0.801 177.933 177.300 -0.280 0.000 1.149 284 P CA 1.379 64.287 63.100 -0.321 0.000 0.817 284 P CB 0.243 31.730 31.700 -0.355 0.000 0.785 285 H N -0.294 118.814 119.070 0.063 0.000 2.389 285 H HA 0.025 4.580 4.556 -0.000 0.000 0.299 285 H C 2.296 177.699 175.328 0.125 0.000 1.081 285 H CA 0.908 57.046 56.048 0.151 0.000 1.345 285 H CB -0.649 29.167 29.762 0.089 0.000 1.393 285 H HN 0.204 nan 8.280 nan 0.000 0.520 286 I N 0.285 120.945 120.570 0.150 0.000 2.286 286 I HA -0.193 3.977 4.170 0.000 0.000 0.245 286 I C 2.420 178.603 176.117 0.110 0.000 1.104 286 I CA 0.562 61.936 61.300 0.124 0.000 1.397 286 I CB -0.124 37.905 38.000 0.050 0.000 1.072 286 I HN -0.001 nan 8.210 nan 0.000 0.417 287 V N 0.483 120.396 119.914 -0.001 0.000 2.343 287 V HA -0.298 3.822 4.120 0.000 0.000 0.247 287 V C 2.509 178.585 176.094 -0.029 0.000 1.051 287 V CA 1.810 64.073 62.300 -0.061 0.000 1.036 287 V CB -0.994 30.730 31.823 -0.166 0.000 0.654 287 V HN 0.419 nan 8.190 nan 0.000 0.451 288 H N -1.389 117.720 119.070 0.067 0.000 2.321 288 H HA -0.184 4.372 4.556 0.000 0.000 0.300 288 H C 2.169 177.549 175.328 0.087 0.000 1.087 288 H CA 2.261 58.350 56.048 0.068 0.000 1.319 288 H CB -0.458 29.359 29.762 0.092 0.000 1.379 288 H HN 0.568 nan 8.280 nan 0.000 0.501 289 Y N 1.365 121.752 120.300 0.145 0.000 2.114 289 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 289 Y C 2.600 178.525 175.900 0.043 0.000 1.143 289 Y CA 1.174 59.321 58.100 0.078 0.000 1.135 289 Y CB -0.707 37.786 38.460 0.055 0.000 0.980 289 Y HN 0.006 nan 8.280 nan 0.000 0.499 290 L N -0.205 121.048 121.223 0.049 0.000 2.189 290 L HA -0.251 4.089 4.340 0.000 0.000 0.214 290 L C 2.401 179.215 176.870 -0.094 0.000 1.097 290 L CA 2.050 56.858 54.840 -0.053 0.000 0.764 290 L CB -0.855 41.215 42.059 0.018 0.000 0.900 290 L HN 0.482 nan 8.230 nan 0.000 0.436 291 T N -4.841 109.684 114.554 -0.048 0.000 3.031 291 T HA -0.019 4.331 4.350 0.000 0.000 0.254 291 T C 1.486 176.148 174.700 -0.063 0.000 1.060 291 T CA 0.377 62.458 62.100 -0.031 0.000 1.135 291 T CB 0.042 68.915 68.868 0.009 0.000 0.896 291 T HN 0.331 nan 8.240 nan 0.000 0.472 292 E N 1.506 121.659 120.200 -0.079 0.000 2.460 292 E HA 0.157 4.507 4.350 0.000 0.000 0.200 292 E C 0.182 176.693 176.600 -0.148 0.000 1.011 292 E CA -0.360 55.991 56.400 -0.080 0.000 0.912 292 E CB 0.088 29.777 29.700 -0.019 0.000 0.953 292 E HN 0.775 nan 8.360 nan 0.000 0.494 293 N N -0.337 118.174 118.700 -0.314 0.000 2.381 293 N HA -0.014 4.726 4.740 0.000 0.000 0.241 293 N C 1.081 176.486 175.510 -0.176 0.000 1.279 293 N CA 0.534 53.346 53.050 -0.396 0.000 0.896 293 N CB 0.730 38.650 38.487 -0.946 0.000 1.118 293 N HN -0.071 nan 8.380 nan 0.000 0.438 294 G N -0.775 107.973 108.800 -0.086 0.000 2.453 294 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 294 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 294 G C 1.215 176.119 174.900 0.007 0.000 1.147 294 G CA 0.567 45.654 45.100 -0.021 0.000 0.802 294 G HN 0.813 nan 8.290 nan 0.000 0.535 295 H N -0.346 118.688 119.070 -0.061 0.000 2.268 295 H HA 0.282 4.838 4.556 -0.000 0.000 0.304 295 H C 0.455 175.761 175.328 -0.037 0.000 1.064 295 H CA 1.273 57.301 56.048 -0.033 0.000 1.316 295 H CB 0.310 30.064 29.762 -0.012 0.000 1.386 295 H HN -0.023 nan 8.280 nan 0.000 0.496 296 K N 0.675 121.087 120.400 0.020 0.000 2.588 296 K HA 0.178 4.498 4.320 0.000 0.000 0.250 296 K C -1.464 175.111 176.600 -0.040 0.000 0.972 296 K CA -0.381 55.889 56.287 -0.030 0.000 0.821 296 K CB 2.002 34.512 32.500 0.016 0.000 1.249 296 K HN 0.430 nan 8.250 nan 0.000 0.442 297 Q N 0.855 120.634 119.800 -0.036 0.000 2.215 297 Q HA 0.603 4.943 4.340 0.000 0.000 0.256 297 Q C -0.503 175.494 176.000 -0.005 0.000 0.972 297 Q CA -0.882 54.895 55.803 -0.044 0.000 0.889 297 Q CB 1.791 30.514 28.738 -0.025 0.000 1.281 297 Q HN 0.620 nan 8.270 nan 0.000 0.456 298 A N 1.866 124.673 122.820 -0.022 0.000 2.310 298 A HA 0.137 4.457 4.320 0.000 0.000 0.300 298 A C -0.647 177.028 177.584 0.151 0.000 1.269 298 A CA -0.482 51.548 52.037 -0.010 0.000 0.909 298 A CB 0.087 19.058 19.000 -0.050 0.000 1.144 298 A HN 0.646 nan 8.150 nan 0.000 0.540 299 D N 2.713 123.302 120.400 0.314 0.000 2.412 299 D HA 0.082 4.722 4.640 0.000 0.000 0.257 299 D C 1.013 177.438 176.300 0.207 0.000 1.217 299 D CA 0.185 54.350 54.000 0.275 0.000 0.897 299 D CB 0.383 41.273 40.800 0.149 0.000 1.132 299 D HN 0.469 nan 8.370 nan 0.000 0.493 300 L N 3.627 124.983 121.223 0.222 0.000 2.201 300 L HA -0.059 4.281 4.340 0.000 0.000 0.212 300 L C 2.167 179.086 176.870 0.082 0.000 1.105 300 L CA 0.726 55.654 54.840 0.147 0.000 0.775 300 L CB -0.171 41.990 42.059 0.171 0.000 0.913 300 L HN 0.349 nan 8.230 nan 0.000 0.440 301 R N -0.310 120.203 120.500 0.023 0.000 2.307 301 R HA -0.018 4.322 4.340 0.000 0.000 0.199 301 R C 0.708 176.983 176.300 -0.043 0.000 1.000 301 R CA -0.175 55.895 56.100 -0.050 0.000 1.023 301 R CB -0.197 29.988 30.300 -0.191 0.000 0.908 301 R HN 0.031 nan 8.270 nan 0.000 0.473 302 R N 2.171 122.663 120.500 -0.014 0.000 2.489 302 R HA 0.029 4.369 4.340 0.000 0.000 0.287 302 R C -0.671 175.633 176.300 0.007 0.000 1.053 302 R CA 0.616 56.699 56.100 -0.029 0.000 1.036 302 R CB 0.354 30.658 30.300 0.007 0.000 0.966 302 R HN 0.080 nan 8.270 nan 0.000 0.432 303 Q N 2.312 122.103 119.800 -0.016 0.000 2.309 303 Q HA 0.234 4.574 4.340 0.000 0.000 0.264 303 Q C -0.527 175.475 176.000 0.003 0.000 1.008 303 Q CA -1.003 54.798 55.803 -0.004 0.000 0.853 303 Q CB 1.888 30.608 28.738 -0.029 0.000 1.314 303 Q HN 0.756 nan 8.270 nan 0.000 0.448 304 D N -0.109 120.303 120.400 0.019 0.000 2.469 304 D HA -0.001 4.639 4.640 0.000 0.000 0.278 304 D C 0.955 177.265 176.300 0.017 0.000 1.231 304 D CA -0.128 53.893 54.000 0.035 0.000 1.075 304 D CB 0.164 41.003 40.800 0.066 0.000 1.121 304 D HN 0.472 nan 8.370 nan 0.000 0.571 305 S N -0.879 114.838 115.700 0.029 0.000 2.419 305 S HA -0.169 4.301 4.470 0.000 0.000 0.233 305 S C 1.656 176.250 174.600 -0.009 0.000 1.016 305 S CA 0.603 58.809 58.200 0.010 0.000 0.974 305 S CB -0.419 62.791 63.200 0.017 0.000 0.786 305 S HN 0.480 nan 8.310 nan 0.000 0.492 306 R N 0.724 121.220 120.500 -0.007 0.000 2.276 306 R HA 0.190 4.530 4.340 0.000 0.000 0.203 306 R C 1.674 177.929 176.300 -0.076 0.000 1.017 306 R CA 0.521 56.592 56.100 -0.048 0.000 1.010 306 R CB -0.400 29.860 30.300 -0.067 0.000 0.900 306 R HN 0.649 nan 8.270 nan 0.000 0.469 307 G N 1.098 109.857 108.800 -0.069 0.000 2.157 307 G HA2 -0.214 3.746 3.960 0.000 0.000 0.239 307 G HA3 -0.214 3.746 3.960 0.000 0.000 0.239 307 G C -0.422 174.355 174.900 -0.204 0.000 0.982 307 G CA -0.368 44.664 45.100 -0.113 0.000 0.650 307 G HN 0.228 nan 8.290 nan 0.000 0.527 308 N N 1.807 120.416 118.700 -0.151 0.000 2.422 308 N HA 0.487 5.227 4.740 0.000 0.000 0.264 308 N C 0.930 176.458 175.510 0.030 0.000 1.063 308 N CA 0.663 53.617 53.050 -0.159 0.000 0.959 308 N CB 1.343 39.870 38.487 0.066 0.000 1.087 308 N HN 0.601 nan 8.380 nan 0.000 0.483 309 T N -2.067 112.574 114.554 0.145 0.000 2.732 309 T HA 0.093 4.443 4.350 0.000 0.000 0.287 309 T C 1.475 176.271 174.700 0.160 0.000 0.993 309 T CA -0.655 61.541 62.100 0.160 0.000 0.966 309 T CB 0.518 69.492 68.868 0.177 0.000 1.047 309 T HN 0.117 nan 8.240 nan 0.000 0.527 310 V N 0.694 120.664 119.914 0.094 0.000 2.469 310 V HA -0.092 4.028 4.120 0.000 0.000 0.251 310 V C 2.376 178.506 176.094 0.060 0.000 1.064 310 V CA 1.732 64.071 62.300 0.066 0.000 1.066 310 V CB -1.096 30.747 31.823 0.034 0.000 0.667 310 V HN 0.791 nan 8.190 nan 0.000 0.461 311 L N -0.789 120.446 121.223 0.021 0.000 2.046 311 L HA -0.161 4.179 4.340 0.000 0.000 0.208 311 L C 2.656 179.586 176.870 0.099 0.000 1.077 311 L CA 1.951 56.782 54.840 -0.014 0.000 0.747 311 L CB -1.056 40.891 42.059 -0.188 0.000 0.896 311 L HN 0.425 nan 8.230 nan 0.000 0.432 312 H N -0.179 118.953 119.070 0.103 0.000 2.353 312 H HA -0.123 4.433 4.556 0.000 0.000 0.300 312 H C 2.293 177.696 175.328 0.125 0.000 1.090 312 H CA 1.499 57.618 56.048 0.119 0.000 1.327 312 H CB 0.071 29.895 29.762 0.104 0.000 1.383 312 H HN 0.382 nan 8.280 nan 0.000 0.508 313 A N 1.160 124.114 122.820 0.222 0.000 1.902 313 A HA -0.116 4.204 4.320 0.000 0.000 0.217 313 A C 2.676 180.318 177.584 0.098 0.000 1.181 313 A CA 0.964 53.072 52.037 0.119 0.000 0.623 313 A CB -0.855 18.157 19.000 0.020 0.000 0.818 313 A HN 0.264 nan 8.150 nan 0.000 0.443 314 L N -0.428 120.858 121.223 0.105 0.000 2.131 314 L HA -0.162 4.178 4.340 0.000 0.000 0.210 314 L C 2.449 179.357 176.870 0.063 0.000 1.092 314 L CA 0.958 55.847 54.840 0.081 0.000 0.759 314 L CB -0.437 41.687 42.059 0.108 0.000 0.903 314 L HN 0.265 nan 8.230 nan 0.000 0.435 315 V N -0.255 119.717 119.914 0.098 0.000 2.453 315 V HA -0.223 3.897 4.120 0.000 0.000 0.247 315 V C 2.733 178.881 176.094 0.089 0.000 1.048 315 V CA 1.569 63.915 62.300 0.076 0.000 1.049 315 V CB -0.876 30.999 31.823 0.086 0.000 0.672 315 V HN 0.459 nan 8.190 nan 0.000 0.457 316 A N 1.193 124.092 122.820 0.131 0.000 1.883 316 A HA -0.205 4.115 4.320 0.000 0.000 0.217 316 A C 2.152 179.809 177.584 0.122 0.000 1.186 316 A CA 2.226 54.355 52.037 0.153 0.000 0.624 316 A CB -0.617 18.550 19.000 0.280 0.000 0.822 316 A HN 0.729 nan 8.150 nan 0.000 0.444 317 I N -2.856 117.777 120.570 0.106 0.000 3.059 317 I HA 0.297 4.467 4.170 0.000 0.000 0.270 317 I C 1.259 177.459 176.117 0.138 0.000 1.238 317 I CA 0.397 61.788 61.300 0.151 0.000 1.478 317 I CB -0.360 37.771 38.000 0.218 0.000 1.097 317 I HN 0.166 nan 8.210 nan 0.000 0.455 318 A N 3.309 126.168 122.820 0.066 0.000 2.496 318 A HA 0.128 4.448 4.320 0.000 0.000 0.278 318 A C -0.093 177.518 177.584 0.045 0.000 1.137 318 A CA 0.079 52.125 52.037 0.014 0.000 0.805 318 A CB -0.980 18.004 19.000 -0.026 0.000 1.077 318 A HN 0.707 nan 8.150 nan 0.000 0.513 319 D N 1.527 121.965 120.400 0.065 0.000 2.451 319 D HA 0.214 4.854 4.640 0.000 0.000 0.259 319 D C -0.226 176.095 176.300 0.035 0.000 1.201 319 D CA -0.760 53.276 54.000 0.060 0.000 1.028 319 D CB 0.387 41.237 40.800 0.083 0.000 1.095 319 D HN 0.203 nan 8.370 nan 0.000 0.539 320 N N -0.537 118.182 118.700 0.032 0.000 3.271 320 N HA 0.220 4.961 4.740 0.000 0.000 0.303 320 N C -0.879 174.647 175.510 0.027 0.000 1.415 320 N CA -0.287 52.776 53.050 0.022 0.000 1.159 320 N CB 0.370 38.866 38.487 0.016 0.000 1.432 320 N HN 0.560 nan 8.380 nan 0.000 0.521 321 T N -2.803 111.772 114.554 0.034 0.000 2.876 321 T HA 0.335 4.685 4.350 0.000 0.000 0.289 321 T C 1.377 176.100 174.700 0.038 0.000 1.014 321 T CA -0.978 61.145 62.100 0.038 0.000 0.986 321 T CB 2.332 71.231 68.868 0.050 0.000 1.021 321 T HN 0.240 nan 8.240 nan 0.000 0.458 322 R N 1.527 122.046 120.500 0.033 0.000 2.120 322 R HA -0.098 4.242 4.340 0.000 0.000 0.234 322 R C 0.854 177.180 176.300 0.044 0.000 1.123 322 R CA 1.281 57.398 56.100 0.027 0.000 0.975 322 R CB -0.530 29.784 30.300 0.023 0.000 0.866 322 R HN 0.649 nan 8.270 nan 0.000 0.446 323 E N 0.904 121.145 120.200 0.069 0.000 2.216 323 E HA -0.098 4.252 4.350 0.000 0.000 0.192 323 E C 1.663 178.393 176.600 0.218 0.000 0.988 323 E CA 0.554 57.020 56.400 0.109 0.000 0.834 323 E CB -0.402 29.348 29.700 0.084 0.000 0.772 323 E HN 0.479 nan 8.360 nan 0.000 0.479 324 N N 1.044 119.863 118.700 0.199 0.000 2.109 324 N HA -0.108 4.632 4.740 0.000 0.000 0.188 324 N C 1.492 176.974 175.510 -0.046 0.000 1.034 324 N CA 1.641 54.847 53.050 0.260 0.000 0.846 324 N CB -0.016 38.578 38.487 0.178 0.000 1.010 324 N HN -0.011 nan 8.380 nan 0.000 0.425 325 T N 0.885 115.409 114.554 -0.050 0.000 2.881 325 T HA -0.114 4.236 4.350 0.000 0.000 0.270 325 T C 1.781 176.396 174.700 -0.143 0.000 1.068 325 T CA 1.162 63.187 62.100 -0.126 0.000 1.131 325 T CB -0.044 68.783 68.868 -0.068 0.000 0.871 325 T HN 0.306 nan 8.240 nan 0.000 0.479 326 K N 1.304 121.682 120.400 -0.037 0.000 1.985 326 K HA -0.080 4.240 4.320 0.000 0.000 0.210 326 K C 1.881 178.483 176.600 0.003 0.000 1.047 326 K CA 1.600 57.886 56.287 -0.003 0.000 0.932 326 K CB -0.428 32.115 32.500 0.073 0.000 0.716 326 K HN 0.521 nan 8.250 nan 0.000 0.439 327 F N -1.062 118.871 119.950 -0.029 0.000 2.335 327 F HA 0.090 4.616 4.527 -0.000 0.000 0.296 327 F C 1.489 177.282 175.800 -0.012 0.000 1.091 327 F CA 0.236 58.223 58.000 -0.021 0.000 1.399 327 F CB -0.658 38.335 39.000 -0.010 0.000 1.067 327 F HN -0.202 nan 8.300 nan 0.000 0.520 328 V N 0.970 120.288 119.914 -0.994 0.000 2.295 328 V HA -0.280 3.840 4.120 0.000 0.000 0.246 328 V C 2.486 178.408 176.094 -0.287 0.000 1.049 328 V CA 2.560 64.423 62.300 -0.728 0.000 1.024 328 V CB -1.172 30.269 31.823 -0.637 0.000 0.648 328 V HN 0.516 nan 8.190 nan 0.000 0.447 329 T N -0.589 113.785 114.554 -0.301 0.000 2.708 329 T HA -0.252 4.098 4.350 0.000 0.000 0.266 329 T C 1.976 176.575 174.700 -0.169 0.000 1.037 329 T CA 1.966 63.860 62.100 -0.344 0.000 1.146 329 T CB -0.205 68.305 68.868 -0.598 0.000 0.865 329 T HN 0.448 nan 8.240 nan 0.000 0.435 330 K N 0.207 120.544 120.400 -0.105 0.000 2.057 330 K HA -0.050 4.270 4.320 0.000 0.000 0.207 330 K C 2.301 178.926 176.600 0.042 0.000 1.049 330 K CA 1.338 57.623 56.287 -0.004 0.000 0.931 330 K CB -0.176 32.342 32.500 0.030 0.000 0.714 330 K HN 0.184 nan 8.250 nan 0.000 0.440 331 M N -0.401 119.226 119.600 0.045 0.000 2.254 331 M HA -0.095 4.385 4.480 0.000 0.000 0.265 331 M C 1.743 178.081 176.300 0.063 0.000 1.066 331 M CA 1.243 56.575 55.300 0.053 0.000 1.123 331 M CB -0.238 32.412 32.600 0.083 0.000 1.388 331 M HN 0.247 nan 8.290 nan 0.000 0.425 332 Y N 0.782 121.057 120.300 -0.043 0.000 2.145 332 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 332 Y C 1.728 177.636 175.900 0.013 0.000 1.145 332 Y CA 2.248 60.337 58.100 -0.019 0.000 1.148 332 Y CB -0.315 38.128 38.460 -0.028 0.000 0.981 332 Y HN 0.283 nan 8.280 nan 0.000 0.507 333 D N 0.126 120.692 120.400 0.277 0.000 2.117 333 D HA -0.192 4.448 4.640 0.000 0.000 0.198 333 D C 2.274 178.624 176.300 0.083 0.000 0.982 333 D CA 1.358 55.481 54.000 0.206 0.000 0.828 333 D CB -0.705 40.228 40.800 0.223 0.000 0.967 333 D HN 0.467 nan 8.370 nan 0.000 0.464 334 L N 0.208 121.467 121.223 0.061 0.000 2.079 334 L HA -0.174 4.166 4.340 0.000 0.000 0.210 334 L C 2.093 178.964 176.870 0.002 0.000 1.081 334 L CA 1.116 55.978 54.840 0.036 0.000 0.752 334 L CB -0.090 41.981 42.059 0.021 0.000 0.896 334 L HN 0.014 nan 8.230 nan 0.000 0.433 335 L N -0.962 120.238 121.223 -0.039 0.000 2.044 335 L HA -0.221 4.119 4.340 0.000 0.000 0.205 335 L C 2.481 179.309 176.870 -0.069 0.000 1.075 335 L CA 1.136 55.935 54.840 -0.068 0.000 0.747 335 L CB -0.503 41.485 42.059 -0.119 0.000 0.903 335 L HN 0.263 nan 8.230 nan 0.000 0.435 336 L N -0.302 120.858 121.223 -0.106 0.000 2.012 336 L HA -0.279 4.061 4.340 0.000 0.000 0.210 336 L C 2.517 179.377 176.870 -0.016 0.000 1.073 336 L CA 1.561 56.359 54.840 -0.070 0.000 0.748 336 L CB -0.367 41.655 42.059 -0.062 0.000 0.891 336 L HN 0.211 nan 8.230 nan 0.000 0.431 337 I N -0.726 119.845 120.570 0.002 0.000 2.208 337 I HA -0.316 3.854 4.170 0.000 0.000 0.245 337 I C 2.662 178.781 176.117 0.003 0.000 1.097 337 I CA 1.136 62.443 61.300 0.012 0.000 1.363 337 I CB -0.336 37.681 38.000 0.028 0.000 1.051 337 I HN 0.220 nan 8.210 nan 0.000 0.413 338 K N 0.184 120.585 120.400 0.003 0.000 2.062 338 K HA -0.157 4.163 4.320 0.000 0.000 0.205 338 K C 2.268 178.852 176.600 -0.027 0.000 1.051 338 K CA 1.365 57.650 56.287 -0.004 0.000 0.941 338 K CB -0.628 31.878 32.500 0.010 0.000 0.719 338 K HN 0.386 nan 8.250 nan 0.000 0.440 339 C N 0.562 119.860 119.300 -0.004 0.000 2.466 339 C HA 0.118 4.578 4.460 0.000 0.000 0.278 339 C C 2.708 177.712 174.990 0.024 0.000 1.288 339 C CA 0.986 60.024 59.018 0.033 0.000 1.722 339 C CB -0.924 26.862 27.740 0.076 0.000 2.017 339 C HN 0.505 nan 8.230 nan 0.000 0.488 340 A N 0.651 123.480 122.820 0.014 0.000 1.948 340 A HA -0.264 4.056 4.320 0.000 0.000 0.220 340 A C 2.268 179.845 177.584 -0.011 0.000 1.177 340 A CA 2.293 54.338 52.037 0.014 0.000 0.636 340 A CB -0.784 18.221 19.000 0.009 0.000 0.815 340 A HN 0.799 nan 8.150 nan 0.000 0.449 341 K N -0.360 120.015 120.400 -0.041 0.000 1.973 341 K HA -0.098 4.222 4.320 0.000 0.000 0.212 341 K C 1.973 178.495 176.600 -0.131 0.000 1.047 341 K CA 1.633 57.879 56.287 -0.069 0.000 0.937 341 K CB -0.391 32.068 32.500 -0.070 0.000 0.721 341 K HN 0.447 nan 8.250 nan 0.000 0.440 342 L N -0.216 120.861 121.223 -0.244 0.000 1.994 342 L HA -0.101 4.239 4.340 0.000 0.000 0.208 342 L C 0.634 177.166 176.870 -0.563 0.000 1.071 342 L CA 0.939 55.466 54.840 -0.521 0.000 0.745 342 L CB -0.169 41.374 42.059 -0.860 0.000 0.892 342 L HN 0.113 nan 8.230 nan 0.000 0.431 343 F N 0.065 120.012 119.950 -0.005 0.000 2.366 343 F HA 0.304 4.831 4.527 0.000 0.000 0.357 343 F C -1.551 174.246 175.800 -0.005 0.000 1.107 343 F CA -2.626 55.370 58.000 -0.005 0.000 1.208 343 F CB -0.018 38.979 39.000 -0.005 0.000 1.464 343 F HN -0.120 nan 8.300 nan 0.000 0.501 344 P HA -0.077 nan 4.420 nan 0.000 0.229 344 P C 0.355 177.696 177.300 0.068 0.000 1.160 344 P CA 1.081 64.220 63.100 0.065 0.000 0.777 344 P CB 0.454 32.172 31.700 0.030 0.000 0.814 345 D N -0.446 120.005 120.400 0.085 0.000 2.325 345 D HA 0.057 4.697 4.640 0.000 0.000 0.225 345 D C 0.408 176.738 176.300 0.049 0.000 1.096 345 D CA 0.676 54.710 54.000 0.057 0.000 0.844 345 D CB 0.292 41.121 40.800 0.049 0.000 0.925 345 D HN 0.175 nan 8.370 nan 0.000 0.513 346 T N -0.448 114.146 114.554 0.067 0.000 3.032 346 T HA 0.173 4.523 4.350 0.000 0.000 0.312 346 T C -1.374 173.358 174.700 0.052 0.000 1.078 346 T CA -0.870 61.255 62.100 0.042 0.000 1.028 346 T CB 1.383 70.256 68.868 0.008 0.000 1.091 346 T HN -0.077 nan 8.240 nan 0.000 0.457 347 N N 5.111 123.831 118.700 0.034 0.000 2.438 347 N HA 0.314 5.054 4.740 0.000 0.000 0.282 347 N C 1.134 176.658 175.510 0.024 0.000 1.037 347 N CA -0.639 52.429 53.050 0.031 0.000 0.942 347 N CB 1.086 39.589 38.487 0.026 0.000 1.136 347 N HN 0.612 nan 8.380 nan 0.000 0.481 348 L N 3.238 124.471 121.223 0.016 0.000 2.005 348 L HA -0.157 4.183 4.340 0.000 0.000 0.207 348 L C 2.128 179.002 176.870 0.006 0.000 1.072 348 L CA 1.332 56.174 54.840 0.003 0.000 0.744 348 L CB -0.287 41.749 42.059 -0.037 0.000 0.895 348 L HN 0.735 nan 8.230 nan 0.000 0.433 349 E N -0.014 120.183 120.200 -0.005 0.000 2.515 349 E HA -0.119 4.231 4.350 0.000 0.000 0.201 349 E C 1.702 178.325 176.600 0.037 0.000 1.071 349 E CA 0.732 57.141 56.400 0.015 0.000 0.880 349 E CB -0.083 29.652 29.700 0.057 0.000 0.828 349 E HN 0.455 nan 8.360 nan 0.000 0.540 350 A N 1.365 124.208 122.820 0.038 0.000 2.021 350 A HA 0.132 4.452 4.320 0.000 0.000 0.216 350 A C 1.213 178.832 177.584 0.057 0.000 1.163 350 A CA -0.051 52.012 52.037 0.042 0.000 0.676 350 A CB -0.146 18.872 19.000 0.030 0.000 0.818 350 A HN 0.189 nan 8.150 nan 0.000 0.453 351 L N 1.507 122.772 121.223 0.070 0.000 2.410 351 L HA 0.224 4.564 4.340 0.000 0.000 0.273 351 L C -0.372 176.597 176.870 0.166 0.000 1.152 351 L CA -0.126 54.766 54.840 0.087 0.000 0.855 351 L CB 0.619 42.722 42.059 0.074 0.000 1.129 351 L HN 0.279 nan 8.230 nan 0.000 0.463 352 L N 3.127 124.413 121.223 0.105 0.000 2.352 352 L HA 0.446 4.786 4.340 0.000 0.000 0.269 352 L C 0.185 177.049 176.870 -0.010 0.000 1.034 352 L CA -1.006 53.898 54.840 0.106 0.000 0.806 352 L CB 1.237 43.333 42.059 0.062 0.000 1.244 352 L HN 0.668 nan 8.230 nan 0.000 0.447 353 N N 0.169 118.812 118.700 -0.095 0.000 2.476 353 N HA 0.091 4.831 4.740 0.000 0.000 0.287 353 N C 0.064 175.522 175.510 -0.085 0.000 1.262 353 N CA -0.609 52.319 53.050 -0.205 0.000 0.980 353 N CB 0.125 38.392 38.487 -0.367 0.000 1.163 353 N HN 0.532 nan 8.380 nan 0.000 0.592 354 N N -1.080 117.570 118.700 -0.084 0.000 2.453 354 N HA -0.083 4.657 4.740 0.000 0.000 0.183 354 N C -0.123 175.367 175.510 -0.034 0.000 1.041 354 N CA 0.547 53.567 53.050 -0.050 0.000 0.900 354 N CB -0.002 38.456 38.487 -0.049 0.000 0.961 354 N HN 0.506 nan 8.380 nan 0.000 0.443 355 D N -0.280 120.100 120.400 -0.033 0.000 2.269 355 D HA 0.026 4.666 4.640 0.000 0.000 0.208 355 D C 1.392 177.693 176.300 0.002 0.000 0.963 355 D CA 0.831 54.823 54.000 -0.014 0.000 0.864 355 D CB -0.119 40.676 40.800 -0.008 0.000 0.936 355 D HN 0.337 nan 8.370 nan 0.000 0.505 356 G N -0.363 108.441 108.800 0.007 0.000 2.134 356 G HA2 -0.223 3.737 3.960 0.000 0.000 0.209 356 G HA3 -0.223 3.737 3.960 0.000 0.000 0.209 356 G C -0.001 174.930 174.900 0.051 0.000 0.993 356 G CA -0.117 44.996 45.100 0.022 0.000 0.669 356 G HN 0.281 nan 8.290 nan 0.000 0.519 357 L N 0.999 122.269 121.223 0.079 0.000 2.322 357 L HA 0.792 5.132 4.340 0.000 0.000 0.269 357 L C 1.043 178.055 176.870 0.236 0.000 1.012 357 L CA -0.511 54.406 54.840 0.128 0.000 0.815 357 L CB 1.949 44.082 42.059 0.123 0.000 1.295 357 L HN 0.362 nan 8.230 nan 0.000 0.438 358 S N -0.009 115.803 115.700 0.186 0.000 2.745 358 S HA 0.488 4.958 4.470 0.000 0.000 0.292 358 S C -2.184 172.407 174.600 -0.014 0.000 1.133 358 S CA -1.324 56.960 58.200 0.141 0.000 0.998 358 S CB 1.578 64.822 63.200 0.073 0.000 1.087 358 S HN 0.348 nan 8.310 nan 0.000 0.551 359 P HA -0.087 nan 4.420 nan 0.000 0.216 359 P C 1.589 178.881 177.300 -0.014 0.000 1.150 359 P CA 0.580 63.525 63.100 -0.258 0.000 0.843 359 P CB -0.031 31.594 31.700 -0.125 0.000 0.787 360 L N -1.693 119.542 121.223 0.021 0.000 2.027 360 L HA -0.089 4.251 4.340 0.000 0.000 0.206 360 L C 2.149 179.145 176.870 0.210 0.000 1.074 360 L CA 2.076 56.954 54.840 0.064 0.000 0.745 360 L CB -1.190 40.859 42.059 -0.017 0.000 0.898 360 L HN -0.136 nan 8.230 nan 0.000 0.433 361 M N -1.239 118.452 119.600 0.151 0.000 2.175 361 M HA -0.202 4.278 4.480 0.000 0.000 0.264 361 M C 2.353 178.721 176.300 0.114 0.000 1.063 361 M CA 1.852 57.242 55.300 0.151 0.000 1.119 361 M CB -1.069 31.596 32.600 0.107 0.000 1.377 361 M HN 0.457 nan 8.290 nan 0.000 0.415 362 M N -0.002 119.665 119.600 0.113 0.000 2.159 362 M HA -0.138 4.342 4.480 0.000 0.000 0.263 362 M C 2.107 178.452 176.300 0.076 0.000 1.063 362 M CA 1.810 57.170 55.300 0.100 0.000 1.110 362 M CB -0.172 32.520 32.600 0.154 0.000 1.374 362 M HN 0.219 nan 8.290 nan 0.000 0.411 363 A N 0.191 123.075 122.820 0.107 0.000 1.933 363 A HA -0.042 4.278 4.320 0.000 0.000 0.218 363 A C 2.269 179.853 177.584 -0.001 0.000 1.175 363 A CA 1.777 53.877 52.037 0.105 0.000 0.628 363 A CB -1.047 18.077 19.000 0.208 0.000 0.814 363 A HN 0.646 nan 8.150 nan 0.000 0.444 364 A N -0.162 122.631 122.820 -0.045 0.000 1.873 364 A HA -0.151 4.169 4.320 0.000 0.000 0.215 364 A C 2.146 179.614 177.584 -0.194 0.000 1.186 364 A CA 1.991 53.816 52.037 -0.355 0.000 0.616 364 A CB -0.452 18.383 19.000 -0.275 0.000 0.823 364 A HN 0.545 nan 8.150 nan 0.000 0.442 365 K N -0.498 119.854 120.400 -0.080 0.000 2.025 365 K HA -0.136 4.184 4.320 0.000 0.000 0.207 365 K C 2.019 178.588 176.600 -0.052 0.000 1.049 365 K CA 1.960 58.214 56.287 -0.054 0.000 0.933 365 K CB -0.310 32.181 32.500 -0.016 0.000 0.714 365 K HN 0.597 nan 8.250 nan 0.000 0.438 366 T N -3.039 111.495 114.554 -0.033 0.000 3.085 366 T HA 0.137 4.487 4.350 0.000 0.000 0.263 366 T C 1.132 175.810 174.700 -0.036 0.000 1.127 366 T CA 0.553 62.639 62.100 -0.025 0.000 1.103 366 T CB 0.094 68.962 68.868 0.000 0.000 0.921 366 T HN 0.421 nan 8.240 nan 0.000 0.510 367 G N 1.814 110.573 108.800 -0.067 0.000 2.165 367 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 367 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 367 G C -0.241 174.627 174.900 -0.054 0.000 1.035 367 G CA -0.412 44.637 45.100 -0.084 0.000 0.744 367 G HN 0.509 nan 8.290 nan 0.000 0.501 368 K N 0.762 121.142 120.400 -0.033 0.000 2.183 368 K HA 0.473 4.793 4.320 0.000 0.000 0.272 368 K C 1.611 178.228 176.600 0.029 0.000 1.113 368 K CA -0.726 55.564 56.287 0.005 0.000 0.949 368 K CB 0.311 32.826 32.500 0.024 0.000 1.365 368 K HN 0.384 nan 8.250 nan 0.000 0.420 369 I N 0.452 121.032 120.570 0.016 0.000 2.163 369 I HA -0.222 3.948 4.170 0.000 0.000 0.240 369 I C 2.210 178.385 176.117 0.097 0.000 1.081 369 I CA 1.535 62.863 61.300 0.047 0.000 1.353 369 I CB -0.247 37.764 38.000 0.018 0.000 1.054 369 I HN 0.666 nan 8.210 nan 0.000 0.407 370 G N 1.136 109.964 108.800 0.046 0.000 2.446 370 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 370 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 370 G C 1.650 176.560 174.900 0.016 0.000 1.168 370 G CA 0.840 45.955 45.100 0.025 0.000 0.771 370 G HN 0.285 nan 8.290 nan 0.000 0.551 371 I N -0.408 120.158 120.570 -0.007 0.000 2.353 371 I HA 0.079 4.249 4.170 0.000 0.000 0.248 371 I C 2.302 178.399 176.117 -0.034 0.000 1.119 371 I CA 0.350 61.608 61.300 -0.069 0.000 1.417 371 I CB -0.447 37.484 38.000 -0.114 0.000 1.078 371 I HN 0.187 nan 8.210 nan 0.000 0.421 372 F N 1.286 121.183 119.950 -0.089 0.000 2.069 372 F HA -0.288 4.239 4.527 0.000 0.000 0.298 372 F C 2.501 178.265 175.800 -0.061 0.000 1.113 372 F CA 2.088 60.042 58.000 -0.078 0.000 1.214 372 F CB -0.549 38.421 39.000 -0.051 0.000 0.978 372 F HN 0.148 nan 8.300 nan 0.000 0.474 373 Q N -1.134 118.710 119.800 0.073 0.000 2.096 373 Q HA -0.310 4.030 4.340 0.000 0.000 0.204 373 Q C 2.117 178.049 176.000 -0.114 0.000 0.982 373 Q CA 2.005 57.793 55.803 -0.025 0.000 0.850 373 Q CB -0.567 28.218 28.738 0.079 0.000 0.901 373 Q HN 0.606 nan 8.270 nan 0.000 0.422 374 H N 0.401 119.372 119.070 -0.164 0.000 2.387 374 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 374 H C 1.739 176.933 175.328 -0.224 0.000 1.090 374 H CA 1.492 57.437 56.048 -0.172 0.000 1.332 374 H CB 0.024 29.682 29.762 -0.173 0.000 1.386 374 H HN 0.163 nan 8.280 nan 0.000 0.516 375 I N -0.199 120.190 120.570 -0.302 0.000 2.252 375 I HA -0.220 3.950 4.170 0.000 0.000 0.245 375 I C 1.773 177.698 176.117 -0.320 0.000 1.102 375 I CA 0.521 61.616 61.300 -0.340 0.000 1.385 375 I CB -0.136 37.647 38.000 -0.361 0.000 1.064 375 I HN 0.300 nan 8.210 nan 0.000 0.414 376 I N 0.778 121.113 120.570 -0.392 0.000 2.163 376 I HA -0.262 3.908 4.170 0.000 0.000 0.240 376 I C 2.661 178.640 176.117 -0.229 0.000 1.081 376 I CA 1.515 62.626 61.300 -0.316 0.000 1.353 376 I CB -1.225 36.553 38.000 -0.369 0.000 1.054 376 I HN 0.258 nan 8.210 nan 0.000 0.407 377 R N 0.834 121.192 120.500 -0.236 0.000 2.159 377 R HA -0.196 4.144 4.340 0.000 0.000 0.237 377 R C 2.444 178.605 176.300 -0.230 0.000 1.131 377 R CA 1.325 57.306 56.100 -0.197 0.000 0.982 377 R CB -0.141 30.055 30.300 -0.174 0.000 0.868 377 R HN 0.251 nan 8.270 nan 0.000 0.453 378 R N 0.404 120.716 120.500 -0.314 0.000 2.057 378 R HA -0.089 4.251 4.340 0.000 0.000 0.229 378 R C 1.706 177.923 176.300 -0.140 0.000 1.136 378 R CA 1.782 57.726 56.100 -0.261 0.000 0.952 378 R CB -0.072 30.056 30.300 -0.287 0.000 0.848 378 R HN 0.283 nan 8.270 nan 0.000 0.430 379 E N 0.282 120.406 120.200 -0.126 0.000 2.204 379 E HA -0.161 4.189 4.350 0.000 0.000 0.195 379 E C 1.958 178.521 176.600 -0.062 0.000 0.990 379 E CA 1.145 57.499 56.400 -0.076 0.000 0.821 379 E CB -0.026 29.629 29.700 -0.075 0.000 0.750 379 E HN 0.432 nan 8.360 nan 0.000 0.477 380 I N 0.870 121.392 120.570 -0.079 0.000 2.226 380 I HA -0.271 3.899 4.170 0.000 0.000 0.245 380 I C 2.471 178.562 176.117 -0.042 0.000 1.100 380 I CA 0.909 62.173 61.300 -0.060 0.000 1.374 380 I CB -0.241 37.719 38.000 -0.066 0.000 1.057 380 I HN 0.104 nan 8.210 nan 0.000 0.413 381 A N 0.321 123.110 122.820 -0.052 0.000 1.930 381 A HA -0.209 4.111 4.320 0.000 0.000 0.217 381 A C 1.854 179.431 177.584 -0.012 0.000 1.175 381 A CA 1.840 53.856 52.037 -0.034 0.000 0.627 381 A CB -0.471 18.500 19.000 -0.048 0.000 0.815 381 A HN 0.327 nan 8.150 nan 0.000 0.443 382 D N 0.099 120.491 120.400 -0.014 0.000 2.269 382 D HA 0.054 4.694 4.640 0.000 0.000 0.208 382 D C 1.937 178.265 176.300 0.046 0.000 0.963 382 D CA 1.110 55.117 54.000 0.010 0.000 0.864 382 D CB -0.284 40.519 40.800 0.005 0.000 0.936 382 D HN 0.434 nan 8.370 nan 0.000 0.505 383 A N 0.725 123.569 122.820 0.039 0.000 2.172 383 A HA 0.092 4.412 4.320 0.000 0.000 0.216 383 A C 2.018 179.679 177.584 0.129 0.000 1.154 383 A CA 1.096 53.180 52.037 0.078 0.000 0.701 383 A CB -0.346 18.648 19.000 -0.010 0.000 0.789 383 A HN 0.169 nan 8.150 nan 0.000 0.465 384 A N -0.511 122.354 122.820 0.074 0.000 2.250 384 A HA 0.449 4.769 4.320 0.000 0.000 0.208 384 A C 1.431 179.053 177.584 0.063 0.000 1.254 384 A CA 0.697 52.774 52.037 0.065 0.000 0.858 384 A CB -0.774 18.243 19.000 0.028 0.000 0.820 384 A HN 0.914 nan 8.150 nan 0.000 0.484 385 A N 0.145 123.017 122.820 0.087 0.000 2.734 385 A HA 0.318 4.638 4.320 0.000 0.000 0.279 385 A C 0.160 177.625 177.584 -0.198 0.000 1.386 385 A CA -0.167 51.852 52.037 -0.031 0.000 0.987 385 A CB -0.424 18.540 19.000 -0.059 0.000 1.041 385 A HN 0.538 nan 8.150 nan 0.000 0.569 386 H N -0.105 118.961 119.070 -0.007 0.000 2.852 386 H HA 0.243 4.799 4.556 -0.000 0.000 0.274 386 H C -0.081 175.244 175.328 -0.005 0.000 1.321 386 H CA -0.070 55.975 56.048 -0.006 0.000 1.582 386 H CB 0.013 29.771 29.762 -0.007 0.000 1.699 386 H HN 0.650 nan 8.280 nan 0.000 0.546 387 H N -0.344 118.757 119.070 0.052 0.000 2.610 387 H HA 0.587 5.143 4.556 0.000 0.000 0.336 387 H C 0.151 175.502 175.328 0.038 0.000 1.087 387 H CA 0.286 56.355 56.048 0.035 0.000 1.405 387 H CB 0.208 29.975 29.762 0.009 0.000 1.460 387 H HN 0.869 nan 8.280 nan 0.000 0.538 388 H N 0.000 119.089 119.070 0.031 0.000 2.539 388 H HA 0.000 4.556 4.556 0.000 0.000 0.296 388 H CA 0.000 56.063 56.048 0.025 0.000 1.023 388 H CB 0.000 29.775 29.762 0.022 0.000 1.292 388 H HN 0.000 nan 8.280 nan 0.000 0.496