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 3nyb_1_A DATA FIRST_RESID 159 DATA SEQUENCE GSYPWILNHD HSKQKEISDW LTFEIKDFVA YISPSREEIE IRNQTISTIR DATA SEQUENCE EAVKQLWPDA DLHVFGSYST DLYLPGSDID CVVTSELGGK ESRNNLYSLA DATA SEQUENCE SHLKKKNLAT EVEVVAKARV PIIKFVEPHS GIHIAVSFER TNGIEAAKLI DATA SEQUENCE REWLDDTPGL RELVLIVKQF LHARRLNNVH TGGLGGFSII CLVFSFLHMH DATA SEQUENCE PRIITNEIDP KDNLGVLLIE FFELYGKNFG YDDVALGSSD GYPVYFPKST DATA SEQUENCE WSAIQPIKNP FSLAIQDPGD ESNNISRGSF NIRDIKKAFA GAFDLLTNRC DATA SEQUENCE FELHSATFKD RLGKSILGNV IKY 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 159 G HA2 0.000 nan 3.960 nan 0.000 0.244 159 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 159 G C 0.000 174.531 174.900 -0.614 0.000 0.946 159 G CA 0.000 44.972 45.100 -0.214 0.000 0.502 160 S N -0.162 115.261 115.700 -0.462 0.000 2.610 160 S HA 0.666 5.137 4.470 0.001 0.000 0.273 160 S C -0.704 173.480 174.600 -0.693 0.000 1.274 160 S CA -0.368 57.490 58.200 -0.571 0.000 1.023 160 S CB 0.492 63.551 63.200 -0.235 0.000 0.962 160 S HN 0.261 nan 8.310 nan 0.000 0.523 161 Y N 2.977 123.034 120.300 -0.406 0.000 2.562 161 Y HA 0.305 4.855 4.550 0.001 0.000 0.363 161 Y C -1.578 173.695 175.900 -1.045 0.000 0.991 161 Y CA -1.803 55.673 58.100 -1.040 0.000 1.121 161 Y CB 0.816 38.673 38.460 -1.006 0.000 1.159 161 Y HN 0.570 nan 8.280 nan 0.000 0.651 162 P HA -0.233 nan 4.420 nan 0.000 0.216 162 P C 1.116 178.171 177.300 -0.408 0.000 1.150 162 P CA 1.857 64.739 63.100 -0.364 0.000 0.843 162 P CB -0.074 31.460 31.700 -0.276 0.000 0.787 163 W N -0.968 120.054 121.300 -0.464 0.000 2.721 163 W HA 0.076 4.737 4.660 0.001 0.000 0.245 163 W C 1.414 177.947 176.519 0.022 0.000 1.276 163 W CA -0.152 57.017 57.345 -0.293 0.000 1.342 163 W CB -1.623 27.692 29.460 -0.242 0.000 1.135 163 W HN -0.194 nan 8.180 nan 0.000 0.654 164 I N 0.692 121.099 120.570 -0.271 0.000 2.716 164 I HA 0.007 4.178 4.170 0.001 0.000 0.259 164 I C 1.102 177.253 176.117 0.056 0.000 1.172 164 I CA 0.117 61.388 61.300 -0.049 0.000 1.478 164 I CB -0.679 37.239 38.000 -0.136 0.000 1.104 164 I HN -0.125 nan 8.210 nan 0.000 0.439 165 L N 2.705 123.937 121.223 0.016 0.000 2.628 165 L HA -0.039 4.302 4.340 0.001 0.000 0.274 165 L C 0.685 177.526 176.870 -0.048 0.000 1.209 165 L CA 0.556 55.394 54.840 -0.003 0.000 0.930 165 L CB -0.808 41.251 42.059 -0.001 0.000 1.183 165 L HN 0.463 nan 8.230 nan 0.000 0.492 166 N N 3.353 121.957 118.700 -0.159 0.000 2.800 166 N HA -0.230 4.510 4.740 0.001 0.000 0.250 166 N C -0.212 174.939 175.510 -0.599 0.000 1.078 166 N CA 1.119 53.964 53.050 -0.341 0.000 0.804 166 N CB -1.297 36.970 38.487 -0.367 0.000 1.135 166 N HN 0.760 nan 8.380 nan 0.000 0.565 167 H N -0.482 118.509 119.070 -0.131 0.000 2.924 167 H HA 0.171 4.728 4.556 0.001 0.000 0.229 167 H C -0.514 174.483 175.328 -0.551 0.000 1.345 167 H CA -0.553 55.346 56.048 -0.247 0.000 1.044 167 H CB 0.224 29.953 29.762 -0.055 0.000 2.221 167 H HN 0.251 nan 8.280 nan 0.000 0.574 168 D N 0.662 120.834 120.400 -0.380 0.000 2.348 168 D HA 0.013 4.654 4.640 0.001 0.000 0.253 168 D C 0.548 176.432 176.300 -0.692 0.000 1.161 168 D CA 0.111 53.860 54.000 -0.418 0.000 0.876 168 D CB 0.685 41.370 40.800 -0.192 0.000 1.160 168 D HN 0.312 nan 8.370 nan 0.000 0.459 169 H N 2.403 121.081 119.070 -0.652 0.000 2.467 169 H HA 0.118 4.674 4.556 0.001 0.000 0.275 169 H C 1.272 175.917 175.328 -1.138 0.000 1.131 169 H CA 0.122 55.690 56.048 -0.801 0.000 0.989 169 H CB 0.194 29.509 29.762 -0.746 0.000 1.696 169 H HN 0.454 nan 8.280 nan 0.000 0.574 170 S N 0.429 115.775 115.700 -0.590 0.000 2.447 170 S HA -0.082 4.389 4.470 0.001 0.000 0.233 170 S C 1.570 176.186 174.600 0.026 0.000 1.006 170 S CA 0.554 58.657 58.200 -0.162 0.000 0.957 170 S CB 0.079 63.360 63.200 0.135 0.000 0.773 170 S HN 0.114 nan 8.310 nan 0.000 0.507 171 K N 0.851 121.280 120.400 0.049 0.000 2.458 171 K HA 0.268 4.588 4.320 0.001 0.000 0.194 171 K C 0.442 177.190 176.600 0.247 0.000 1.024 171 K CA 0.045 56.500 56.287 0.281 0.000 1.108 171 K CB -0.190 32.392 32.500 0.136 0.000 0.846 171 K HN 0.457 nan 8.250 nan 0.000 0.518 172 Q N 1.452 121.308 119.800 0.093 0.000 2.352 172 Q HA 0.022 4.363 4.340 0.001 0.000 0.260 172 Q C 0.770 176.888 176.000 0.197 0.000 0.976 172 Q CA 0.547 56.424 55.803 0.122 0.000 0.881 172 Q CB 0.989 29.760 28.738 0.055 0.000 1.235 172 Q HN -0.009 nan 8.270 nan 0.000 0.419 173 K N 1.896 122.407 120.400 0.184 0.000 2.031 173 K HA -0.004 4.317 4.320 0.001 0.000 0.205 173 K C -0.119 176.597 176.600 0.194 0.000 1.049 173 K CA 0.845 57.248 56.287 0.195 0.000 0.939 173 K CB 0.235 32.827 32.500 0.154 0.000 0.717 173 K HN 0.512 nan 8.250 nan 0.000 0.438 174 E N 1.305 121.589 120.200 0.140 0.000 2.130 174 E HA 0.032 4.382 4.350 0.001 0.000 0.284 174 E C 0.674 177.349 176.600 0.124 0.000 1.018 174 E CA -0.088 56.376 56.400 0.106 0.000 0.817 174 E CB 1.517 31.237 29.700 0.033 0.000 1.078 174 E HN 0.086 nan 8.360 nan 0.000 0.396 175 I N 3.119 123.778 120.570 0.148 0.000 2.361 175 I HA -0.284 3.886 4.170 0.001 0.000 0.251 175 I C 1.932 178.089 176.117 0.066 0.000 1.133 175 I CA 1.414 62.813 61.300 0.166 0.000 1.413 175 I CB 0.048 38.083 38.000 0.058 0.000 1.073 175 I HN 0.383 nan 8.210 nan 0.000 0.424 176 S N -0.911 114.775 115.700 -0.024 0.000 2.603 176 S HA -0.062 4.408 4.470 0.001 0.000 0.229 176 S C 1.350 175.870 174.600 -0.133 0.000 0.972 176 S CA 0.898 59.049 58.200 -0.082 0.000 0.935 176 S CB -0.380 62.767 63.200 -0.088 0.000 0.769 176 S HN 0.445 nan 8.310 nan 0.000 0.536 177 D N 0.431 120.742 120.400 -0.148 0.000 2.414 177 D HA 0.123 4.763 4.640 0.001 0.000 0.237 177 D C 1.274 177.275 176.300 -0.498 0.000 0.975 177 D CA 0.223 53.953 54.000 -0.451 0.000 0.917 177 D CB -0.715 39.841 40.800 -0.408 0.000 1.061 177 D HN 0.425 nan 8.370 nan 0.000 0.480 178 W N 1.193 122.327 121.300 -0.277 0.000 2.272 178 W HA -0.382 4.278 4.660 0.000 0.000 0.344 178 W C 2.125 178.581 176.519 -0.105 0.000 1.390 178 W CA 1.289 58.598 57.345 -0.060 0.000 1.331 178 W CB -0.343 29.123 29.460 0.009 0.000 1.103 178 W HN 0.043 nan 8.180 nan 0.000 0.470 179 L N 0.545 121.896 121.223 0.213 0.000 1.994 179 L HA -0.206 4.135 4.340 0.001 0.000 0.208 179 L C 2.422 179.299 176.870 0.013 0.000 1.071 179 L CA 2.850 57.721 54.840 0.053 0.000 0.745 179 L CB -1.505 40.508 42.059 -0.077 0.000 0.892 179 L HN -0.042 nan 8.230 nan 0.000 0.431 180 T N -0.175 114.303 114.554 -0.127 0.000 2.665 180 T HA -0.208 4.143 4.350 0.001 0.000 0.268 180 T C 1.696 176.387 174.700 -0.015 0.000 1.035 180 T CA 1.995 64.005 62.100 -0.151 0.000 1.151 180 T CB -0.440 68.241 68.868 -0.310 0.000 0.862 180 T HN 0.222 nan 8.240 nan 0.000 0.438 181 F N 1.328 121.239 119.950 -0.065 0.000 2.171 181 F HA 0.027 4.554 4.527 0.001 0.000 0.300 181 F C 2.497 178.325 175.800 0.047 0.000 1.090 181 F CA 0.386 58.282 58.000 -0.173 0.000 1.293 181 F CB -0.896 37.642 39.000 -0.769 0.000 1.013 181 F HN 0.272 nan 8.300 nan 0.000 0.486 182 E N 0.530 120.966 120.200 0.393 0.000 2.106 182 E HA -0.158 4.192 4.350 0.001 0.000 0.192 182 E C 2.344 179.099 176.600 0.258 0.000 0.984 182 E CA 0.841 57.521 56.400 0.467 0.000 0.806 182 E CB -0.128 29.898 29.700 0.542 0.000 0.750 182 E HN 0.356 nan 8.360 nan 0.000 0.458 183 I N 0.996 121.647 120.570 0.134 0.000 2.163 183 I HA -0.316 3.854 4.170 0.001 0.000 0.243 183 I C 2.419 178.584 176.117 0.080 0.000 1.085 183 I CA 1.346 62.674 61.300 0.046 0.000 1.347 183 I CB -0.308 37.687 38.000 -0.010 0.000 1.044 183 I HN 0.045 nan 8.210 nan 0.000 0.408 184 K N 0.496 120.956 120.400 0.099 0.000 2.147 184 K HA -0.188 4.133 4.320 0.001 0.000 0.205 184 K C 1.644 178.280 176.600 0.059 0.000 1.049 184 K CA 1.429 57.761 56.287 0.075 0.000 0.936 184 K CB -0.154 32.405 32.500 0.098 0.000 0.722 184 K HN 0.334 nan 8.250 nan 0.000 0.446 185 D N 0.388 120.858 120.400 0.117 0.000 2.103 185 D HA -0.147 4.494 4.640 0.001 0.000 0.199 185 D C 1.632 177.982 176.300 0.085 0.000 0.978 185 D CA 0.826 54.875 54.000 0.082 0.000 0.829 185 D CB -0.340 40.585 40.800 0.209 0.000 0.981 185 D HN 0.057 nan 8.370 nan 0.000 0.464 186 F N 1.879 121.721 119.950 -0.179 0.000 2.065 186 F HA -0.261 4.266 4.527 0.001 0.000 0.298 186 F C 2.240 177.885 175.800 -0.258 0.000 1.112 186 F CA 1.261 58.949 58.000 -0.520 0.000 1.212 186 F CB -0.438 38.007 39.000 -0.924 0.000 0.975 186 F HN -0.216 nan 8.300 nan 0.000 0.476 187 V N 0.612 120.446 119.914 -0.133 0.000 2.332 187 V HA -0.350 3.770 4.120 0.001 0.000 0.248 187 V C 2.704 178.668 176.094 -0.218 0.000 1.055 187 V CA 1.927 64.110 62.300 -0.194 0.000 1.038 187 V CB -1.681 30.104 31.823 -0.064 0.000 0.651 187 V HN 0.537 nan 8.190 nan 0.000 0.450 188 A N -1.219 121.528 122.820 -0.122 0.000 1.929 188 A HA -0.215 4.105 4.320 0.001 0.000 0.216 188 A C 2.145 179.674 177.584 -0.091 0.000 1.176 188 A CA 1.670 53.654 52.037 -0.088 0.000 0.628 188 A CB -0.709 18.268 19.000 -0.038 0.000 0.816 188 A HN 0.630 nan 8.150 nan 0.000 0.444 189 Y N 1.339 121.512 120.300 -0.211 0.000 2.224 189 Y HA -0.144 4.406 4.550 0.001 0.000 0.289 189 Y C 1.796 177.535 175.900 -0.268 0.000 1.146 189 Y CA 1.768 59.761 58.100 -0.178 0.000 1.182 189 Y CB -0.163 38.237 38.460 -0.100 0.000 0.983 189 Y HN 0.424 nan 8.280 nan 0.000 0.524 190 I N -1.767 118.530 120.570 -0.455 0.000 3.684 190 I HA 0.219 4.389 4.170 0.001 0.000 0.304 190 I C 0.165 176.063 176.117 -0.364 0.000 1.278 190 I CA 0.011 61.020 61.300 -0.485 0.000 1.272 190 I CB -0.278 37.312 38.000 -0.683 0.000 1.029 190 I HN -0.067 nan 8.210 nan 0.000 0.458 191 S N 3.236 118.762 115.700 -0.291 0.000 2.578 191 S HA 0.499 4.969 4.470 0.001 0.000 0.283 191 S C -2.113 172.418 174.600 -0.115 0.000 1.195 191 S CA -0.915 57.162 58.200 -0.205 0.000 1.050 191 S CB 1.056 64.160 63.200 -0.161 0.000 1.012 191 S HN 0.249 nan 8.310 nan 0.000 0.511 192 P HA 0.254 nan 4.420 nan 0.000 0.276 192 P C -0.695 176.605 177.300 0.001 0.000 1.252 192 P CA -0.486 62.628 63.100 0.024 0.000 0.802 192 P CB 0.682 32.451 31.700 0.115 0.000 1.035 193 S N 0.129 115.830 115.700 0.002 0.000 2.690 193 S HA 0.359 4.830 4.470 0.001 0.000 0.291 193 S C 1.308 175.917 174.600 0.014 0.000 1.138 193 S CA -0.788 57.413 58.200 0.002 0.000 1.013 193 S CB 1.831 65.029 63.200 -0.004 0.000 1.053 193 S HN 0.484 nan 8.310 nan 0.000 0.539 194 R N 0.726 121.234 120.500 0.013 0.000 2.113 194 R HA -0.203 4.138 4.340 0.001 0.000 0.244 194 R C 1.721 178.030 176.300 0.015 0.000 1.142 194 R CA 2.360 58.469 56.100 0.015 0.000 0.953 194 R CB -0.586 29.722 30.300 0.014 0.000 0.860 194 R HN 0.852 nan 8.270 nan 0.000 0.438 195 E N 0.116 120.323 120.200 0.012 0.000 2.058 195 E HA -0.215 4.136 4.350 0.001 0.000 0.194 195 E C 1.870 178.477 176.600 0.011 0.000 0.997 195 E CA 1.681 58.088 56.400 0.011 0.000 0.801 195 E CB -0.110 29.595 29.700 0.009 0.000 0.746 195 E HN 0.440 nan 8.360 nan 0.000 0.450 196 E N -0.120 120.087 120.200 0.012 0.000 2.118 196 E HA -0.199 4.152 4.350 0.001 0.000 0.195 196 E C 1.742 178.353 176.600 0.019 0.000 0.992 196 E CA 0.965 57.375 56.400 0.017 0.000 0.804 196 E CB 0.054 29.769 29.700 0.025 0.000 0.741 196 E HN 0.167 nan 8.360 nan 0.000 0.458 197 I N 0.990 121.574 120.570 0.023 0.000 2.286 197 I HA -0.192 3.978 4.170 0.001 0.000 0.245 197 I C 2.063 178.188 176.117 0.012 0.000 1.104 197 I CA 1.312 62.625 61.300 0.022 0.000 1.397 197 I CB -1.103 36.914 38.000 0.027 0.000 1.072 197 I HN 0.182 nan 8.210 nan 0.000 0.417 198 E N 1.047 121.254 120.200 0.013 0.000 2.049 198 E HA -0.225 4.125 4.350 0.001 0.000 0.198 198 E C 2.321 178.927 176.600 0.010 0.000 1.007 198 E CA 1.452 57.859 56.400 0.012 0.000 0.809 198 E CB -0.160 29.549 29.700 0.014 0.000 0.749 198 E HN 0.413 nan 8.360 nan 0.000 0.450 199 I N 0.698 121.273 120.570 0.009 0.000 2.163 199 I HA -0.315 3.856 4.170 0.001 0.000 0.243 199 I C 2.757 178.870 176.117 -0.006 0.000 1.085 199 I CA 1.197 62.502 61.300 0.007 0.000 1.347 199 I CB -0.320 37.681 38.000 0.001 0.000 1.044 199 I HN 0.072 nan 8.210 nan 0.000 0.408 200 R N 1.465 121.953 120.500 -0.019 0.000 2.083 200 R HA -0.214 4.127 4.340 0.001 0.000 0.237 200 R C 1.961 178.235 176.300 -0.043 0.000 1.137 200 R CA 2.335 58.405 56.100 -0.050 0.000 0.951 200 R CB -0.408 29.857 30.300 -0.059 0.000 0.851 200 R HN 0.474 nan 8.270 nan 0.000 0.434 201 N N -0.213 118.475 118.700 -0.020 0.000 2.120 201 N HA -0.189 4.552 4.740 0.001 0.000 0.188 201 N C 1.935 177.442 175.510 -0.006 0.000 1.024 201 N CA 1.446 54.490 53.050 -0.011 0.000 0.852 201 N CB -0.048 38.441 38.487 0.003 0.000 1.003 201 N HN 0.392 nan 8.380 nan 0.000 0.424 202 Q N 0.031 119.832 119.800 0.002 0.000 2.030 202 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 202 Q C 2.506 178.510 176.000 0.007 0.000 0.986 202 Q CA 2.055 57.863 55.803 0.009 0.000 0.843 202 Q CB -0.469 28.282 28.738 0.022 0.000 0.904 202 Q HN 0.555 nan 8.270 nan 0.000 0.420 203 T N -0.231 114.326 114.554 0.005 0.000 2.746 203 T HA -0.119 4.232 4.350 0.001 0.000 0.267 203 T C 1.935 176.632 174.700 -0.005 0.000 1.039 203 T CA 0.858 62.962 62.100 0.007 0.000 1.142 203 T CB -0.206 68.661 68.868 -0.003 0.000 0.866 203 T HN 0.058 nan 8.240 nan 0.000 0.444 204 I N 1.790 122.343 120.570 -0.029 0.000 2.163 204 I HA -0.127 4.044 4.170 0.001 0.000 0.243 204 I C 2.917 179.029 176.117 -0.009 0.000 1.085 204 I CA 1.419 62.700 61.300 -0.031 0.000 1.347 204 I CB -1.646 36.324 38.000 -0.051 0.000 1.044 204 I HN 0.390 nan 8.210 nan 0.000 0.408 205 S N -0.039 115.658 115.700 -0.005 0.000 2.368 205 S HA -0.159 4.311 4.470 0.001 0.000 0.224 205 S C 2.073 176.676 174.600 0.005 0.000 1.029 205 S CA 2.008 60.209 58.200 0.001 0.000 0.988 205 S CB -0.186 63.017 63.200 0.004 0.000 0.838 205 S HN 0.468 nan 8.310 nan 0.000 0.462 206 T N 2.089 116.647 114.554 0.006 0.000 2.720 206 T HA -0.014 4.337 4.350 0.001 0.000 0.268 206 T C 1.640 176.347 174.700 0.012 0.000 1.037 206 T CA 1.541 63.644 62.100 0.004 0.000 1.144 206 T CB -0.309 68.560 68.868 0.002 0.000 0.864 206 T HN 0.389 nan 8.240 nan 0.000 0.444 207 I N 0.359 120.947 120.570 0.029 0.000 2.353 207 I HA -0.082 4.088 4.170 0.001 0.000 0.248 207 I C 2.741 178.887 176.117 0.048 0.000 1.119 207 I CA 0.934 62.265 61.300 0.053 0.000 1.417 207 I CB -0.301 37.765 38.000 0.110 0.000 1.078 207 I HN 0.108 nan 8.210 nan 0.000 0.421 208 R N 1.123 121.641 120.500 0.030 0.000 2.083 208 R HA -0.251 4.090 4.340 0.001 0.000 0.237 208 R C 2.313 178.636 176.300 0.038 0.000 1.137 208 R CA 1.916 58.031 56.100 0.025 0.000 0.951 208 R CB -0.331 29.966 30.300 -0.005 0.000 0.851 208 R HN 0.334 nan 8.270 nan 0.000 0.434 209 E N 0.236 120.452 120.200 0.026 0.000 2.110 209 E HA -0.190 4.160 4.350 0.001 0.000 0.193 209 E C 1.581 178.204 176.600 0.037 0.000 0.988 209 E CA 1.380 57.795 56.400 0.025 0.000 0.804 209 E CB -0.067 29.639 29.700 0.011 0.000 0.745 209 E HN 0.499 nan 8.360 nan 0.000 0.458 210 A N 0.513 123.357 122.820 0.040 0.000 2.014 210 A HA -0.054 4.266 4.320 0.001 0.000 0.218 210 A C 2.374 180.040 177.584 0.137 0.000 1.163 210 A CA 1.050 53.130 52.037 0.071 0.000 0.652 210 A CB -0.239 18.748 19.000 -0.022 0.000 0.808 210 A HN 0.199 nan 8.150 nan 0.000 0.449 211 V N 0.188 120.169 119.914 0.111 0.000 2.407 211 V HA -0.159 3.961 4.120 0.001 0.000 0.245 211 V C 2.363 178.528 176.094 0.118 0.000 1.041 211 V CA 1.717 64.112 62.300 0.158 0.000 1.040 211 V CB -0.513 31.445 31.823 0.225 0.000 0.671 211 V HN 0.358 nan 8.190 nan 0.000 0.455 212 K N 0.377 120.833 120.400 0.093 0.000 2.127 212 K HA -0.262 4.059 4.320 0.001 0.000 0.208 212 K C 2.115 178.712 176.600 -0.005 0.000 1.047 212 K CA 1.645 57.972 56.287 0.067 0.000 0.927 212 K CB -0.534 31.993 32.500 0.046 0.000 0.716 212 K HN 0.567 nan 8.250 nan 0.000 0.450 213 Q N 0.062 119.839 119.800 -0.038 0.000 2.170 213 Q HA -0.048 4.292 4.340 0.001 0.000 0.203 213 Q C 2.188 178.000 176.000 -0.314 0.000 0.976 213 Q CA 0.988 56.721 55.803 -0.117 0.000 0.858 213 Q CB -0.018 28.700 28.738 -0.033 0.000 0.907 213 Q HN 0.278 nan 8.270 nan 0.000 0.433 214 L N -1.524 119.391 121.223 -0.513 0.000 2.102 214 L HA 0.012 4.352 4.340 0.001 0.000 0.202 214 L C 0.440 176.797 176.870 -0.856 0.000 1.076 214 L CA 0.388 54.645 54.840 -0.973 0.000 0.761 214 L CB 0.130 41.118 42.059 -1.784 0.000 0.921 214 L HN 0.290 nan 8.230 nan 0.000 0.444 215 W N 0.532 121.818 121.300 -0.024 0.000 2.533 215 W HA 0.302 4.963 4.660 0.001 0.000 0.291 215 W C -2.060 174.460 176.519 0.001 0.000 1.013 215 W CA -1.777 55.563 57.345 -0.008 0.000 1.436 215 W CB 0.110 29.577 29.460 0.012 0.000 1.291 215 W HN -0.105 nan 8.180 nan 0.000 0.396 216 P HA -0.163 nan 4.420 nan 0.000 0.223 216 P C 0.806 178.167 177.300 0.102 0.000 1.144 216 P CA 1.430 64.584 63.100 0.090 0.000 0.783 216 P CB 0.490 32.219 31.700 0.049 0.000 0.771 217 D N -0.322 120.156 120.400 0.130 0.000 2.323 217 D HA 0.078 4.718 4.640 0.001 0.000 0.209 217 D C 1.101 177.460 176.300 0.097 0.000 0.973 217 D CA 0.358 54.415 54.000 0.096 0.000 0.874 217 D CB -0.214 40.632 40.800 0.077 0.000 0.930 217 D HN 0.129 nan 8.370 nan 0.000 0.521 218 A N 0.392 123.300 122.820 0.148 0.000 2.340 218 A HA 0.331 4.651 4.320 0.001 0.000 0.268 218 A C 0.252 177.888 177.584 0.086 0.000 1.100 218 A CA -0.237 51.878 52.037 0.130 0.000 0.803 218 A CB 0.961 20.095 19.000 0.224 0.000 1.043 218 A HN -0.104 nan 8.150 nan 0.000 0.488 219 D N -0.623 119.795 120.400 0.031 0.000 2.654 219 D HA 0.693 5.333 4.640 0.001 0.000 0.255 219 D C -1.678 174.525 176.300 -0.161 0.000 1.101 219 D CA -0.194 53.761 54.000 -0.076 0.000 1.116 219 D CB 1.770 42.508 40.800 -0.103 0.000 1.348 219 D HN 0.353 nan 8.370 nan 0.000 0.609 220 L N 1.333 122.326 121.223 -0.384 0.000 2.505 220 L HA 0.368 4.709 4.340 0.001 0.000 0.266 220 L C -1.833 174.755 176.870 -0.469 0.000 0.954 220 L CA -0.345 54.325 54.840 -0.284 0.000 0.852 220 L CB 1.663 43.661 42.059 -0.102 0.000 1.282 220 L HN 0.382 nan 8.230 nan 0.000 0.403 221 H N 3.788 122.906 119.070 0.079 0.000 2.717 221 H HA 0.540 5.096 4.556 0.001 0.000 0.366 221 H C -0.947 174.456 175.328 0.126 0.000 1.132 221 H CA -0.697 55.403 56.048 0.088 0.000 1.180 221 H CB 2.450 32.264 29.762 0.087 0.000 1.678 221 H HN 0.365 nan 8.280 nan 0.000 0.537 222 V N 5.034 125.064 119.914 0.194 0.000 2.488 222 V HA 0.111 4.231 4.120 0.001 0.000 0.277 222 V C 0.017 176.213 176.094 0.169 0.000 1.046 222 V CA -0.052 62.294 62.300 0.076 0.000 0.986 222 V CB -0.722 31.101 31.823 -0.001 0.000 0.989 222 V HN 0.559 nan 8.190 nan 0.000 0.475 223 F N 2.531 122.508 119.950 0.044 0.000 2.593 223 F HA 1.020 5.547 4.527 0.001 0.000 0.320 223 F C 0.432 176.269 175.800 0.061 0.000 1.060 223 F CA -0.086 57.940 58.000 0.044 0.000 0.940 223 F CB 1.640 40.658 39.000 0.030 0.000 1.268 223 F HN 0.964 nan 8.300 nan 0.000 0.475 224 G N 1.228 110.132 108.800 0.173 0.000 2.466 224 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 224 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 224 G C 0.497 175.443 174.900 0.077 0.000 1.237 224 G CA -0.199 44.963 45.100 0.103 0.000 0.954 224 G HN 1.008 nan 8.290 nan 0.000 0.580 225 S N -0.653 115.091 115.700 0.073 0.000 2.407 225 S HA -0.186 4.285 4.470 0.001 0.000 0.235 225 S C 1.848 176.500 174.600 0.087 0.000 1.036 225 S CA 2.640 60.888 58.200 0.079 0.000 1.013 225 S CB -0.347 62.899 63.200 0.077 0.000 0.820 225 S HN 0.470 nan 8.310 nan 0.000 0.476 226 Y N 1.126 121.407 120.300 -0.032 0.000 2.523 226 Y HA 0.030 4.580 4.550 0.001 0.000 0.279 226 Y C 2.623 178.495 175.900 -0.046 0.000 1.139 226 Y CA 0.728 58.743 58.100 -0.141 0.000 1.296 226 Y CB 0.095 38.338 38.460 -0.361 0.000 1.045 226 Y HN 0.349 nan 8.280 nan 0.000 0.538 227 S N -1.909 113.859 115.700 0.114 0.000 2.483 227 S HA 0.013 4.484 4.470 0.001 0.000 0.221 227 S C 1.250 175.894 174.600 0.074 0.000 1.030 227 S CA 0.308 58.561 58.200 0.088 0.000 0.925 227 S CB -0.799 62.454 63.200 0.088 0.000 0.795 227 S HN 0.294 nan 8.310 nan 0.000 0.511 228 T N 0.196 114.794 114.554 0.074 0.000 2.865 228 T HA 0.361 4.712 4.350 0.001 0.000 0.302 228 T C -0.428 174.319 174.700 0.079 0.000 1.078 228 T CA -0.452 61.680 62.100 0.054 0.000 0.942 228 T CB 0.296 69.187 68.868 0.039 0.000 1.387 228 T HN 0.079 nan 8.240 nan 0.000 0.557 229 D N 0.942 121.363 120.400 0.035 0.000 2.749 229 D HA 0.280 4.920 4.640 0.001 0.000 0.338 229 D C -0.023 176.183 176.300 -0.157 0.000 1.236 229 D CA -0.040 53.964 54.000 0.006 0.000 0.845 229 D CB 0.329 41.112 40.800 -0.027 0.000 1.080 229 D HN 0.416 nan 8.370 nan 0.000 0.497 230 L N 1.109 122.278 121.223 -0.089 0.000 3.066 230 L HA 0.189 4.530 4.340 0.001 0.000 0.265 230 L C -0.121 176.659 176.870 -0.151 0.000 1.232 230 L CA -0.559 54.208 54.840 -0.123 0.000 1.031 230 L CB -0.298 41.742 42.059 -0.032 0.000 1.379 230 L HN 0.164 nan 8.230 nan 0.000 0.563 231 Y N -0.830 119.290 120.300 -0.301 0.000 2.334 231 Y HA 0.649 5.200 4.550 0.001 0.000 0.328 231 Y C -0.246 175.477 175.900 -0.296 0.000 1.130 231 Y CA -1.407 56.451 58.100 -0.403 0.000 1.163 231 Y CB 0.566 38.412 38.460 -1.023 0.000 1.207 231 Y HN -0.131 nan 8.280 nan 0.000 0.471 232 L N 5.558 126.714 121.223 -0.112 0.000 2.349 232 L HA 0.371 4.711 4.340 0.001 0.000 0.275 232 L C -2.158 174.745 176.870 0.056 0.000 1.115 232 L CA -2.063 52.722 54.840 -0.091 0.000 0.820 232 L CB 0.871 42.863 42.059 -0.112 0.000 1.135 232 L HN 0.490 nan 8.230 nan 0.000 0.445 233 P HA 0.014 nan 4.420 nan 0.000 0.264 233 P C 0.787 178.143 177.300 0.093 0.000 1.183 233 P CA 0.722 63.917 63.100 0.158 0.000 0.763 233 P CB 0.702 32.469 31.700 0.112 0.000 0.807 234 G N 1.648 110.521 108.800 0.121 0.000 2.253 234 G HA2 -0.264 3.696 3.960 0.001 0.000 0.251 234 G HA3 -0.264 3.696 3.960 0.001 0.000 0.251 234 G C 0.421 175.277 174.900 -0.073 0.000 0.998 234 G CA 0.333 45.446 45.100 0.021 0.000 0.621 234 G HN 0.834 nan 8.290 nan 0.000 0.524 235 S N 0.937 116.660 115.700 0.038 0.000 2.579 235 S HA 0.465 4.936 4.470 0.001 0.000 0.275 235 S C -0.045 174.601 174.600 0.077 0.000 1.345 235 S CA -0.063 58.154 58.200 0.028 0.000 1.031 235 S CB 1.243 64.495 63.200 0.087 0.000 0.892 235 S HN 0.249 nan 8.310 nan 0.000 0.529 236 D N 1.502 121.901 120.400 -0.001 0.000 2.488 236 D HA 0.139 4.780 4.640 0.001 0.000 0.238 236 D C 0.352 176.568 176.300 -0.140 0.000 1.138 236 D CA 0.124 54.085 54.000 -0.064 0.000 0.873 236 D CB 0.230 40.994 40.800 -0.061 0.000 1.183 236 D HN 0.699 nan 8.370 nan 0.000 0.458 237 I N -0.358 119.950 120.570 -0.437 0.000 2.331 237 I HA 0.244 4.414 4.170 0.001 0.000 0.292 237 I C -0.695 175.154 176.117 -0.447 0.000 0.998 237 I CA -0.697 60.191 61.300 -0.685 0.000 1.267 237 I CB 1.059 38.263 38.000 -1.326 0.000 1.386 237 I HN 0.017 nan 8.210 nan 0.000 0.476 238 D N 7.666 127.785 120.400 -0.468 0.000 2.264 238 D HA 0.317 4.958 4.640 0.001 0.000 0.250 238 D C -0.696 175.234 176.300 -0.617 0.000 1.113 238 D CA -0.035 53.585 54.000 -0.633 0.000 0.871 238 D CB 1.739 41.863 40.800 -1.127 0.000 1.167 238 D HN 0.555 nan 8.370 nan 0.000 0.447 239 C N 1.612 120.797 119.300 -0.191 0.000 2.563 239 C HA 0.543 5.004 4.460 0.001 0.000 0.314 239 C C 0.150 175.347 174.990 0.345 0.000 1.199 239 C CA -0.882 58.190 59.018 0.090 0.000 1.564 239 C CB 1.412 29.153 27.740 0.001 0.000 2.173 239 C HN 0.396 nan 8.230 nan 0.000 0.485 240 V N 2.045 122.179 119.914 0.366 0.000 2.483 240 V HA 0.656 4.776 4.120 0.001 0.000 0.295 240 V C -0.140 175.982 176.094 0.046 0.000 1.035 240 V CA -0.521 61.867 62.300 0.146 0.000 0.896 240 V CB 1.236 33.090 31.823 0.052 0.000 0.986 240 V HN 0.663 nan 8.190 nan 0.000 0.447 241 V N 3.632 123.520 119.914 -0.043 0.000 2.472 241 V HA 0.391 4.512 4.120 0.001 0.000 0.290 241 V C 1.146 177.317 176.094 0.127 0.000 1.037 241 V CA 0.314 62.623 62.300 0.015 0.000 0.908 241 V CB 1.731 33.523 31.823 -0.050 0.000 0.985 241 V HN 1.103 nan 8.190 nan 0.000 0.454 242 T N -0.873 113.739 114.554 0.095 0.000 3.023 242 T HA 0.133 4.484 4.350 0.001 0.000 0.253 242 T C 0.859 175.579 174.700 0.033 0.000 1.038 242 T CA -0.052 62.095 62.100 0.078 0.000 0.962 242 T CB 0.219 69.145 68.868 0.097 0.000 1.018 242 T HN 0.414 nan 8.240 nan 0.000 0.521 243 S N 2.757 118.458 115.700 0.001 0.000 2.584 243 S HA 0.102 4.572 4.470 0.001 0.000 0.270 243 S C 0.548 175.063 174.600 -0.141 0.000 1.346 243 S CA -0.575 57.583 58.200 -0.070 0.000 1.018 243 S CB 0.257 63.391 63.200 -0.111 0.000 0.899 243 S HN 0.661 nan 8.310 nan 0.000 0.542 244 E N 2.165 122.283 120.200 -0.136 0.000 1.954 244 E HA 0.007 4.357 4.350 0.001 0.000 0.272 244 E C -0.164 176.268 176.600 -0.281 0.000 1.170 244 E CA 0.246 56.549 56.400 -0.162 0.000 1.101 244 E CB -0.468 29.165 29.700 -0.112 0.000 1.076 244 E HN 0.474 nan 8.360 nan 0.000 0.449 245 L N 1.575 122.551 121.223 -0.411 0.000 3.086 245 L HA 0.242 4.583 4.340 0.001 0.000 0.274 245 L C 1.375 177.775 176.870 -0.784 0.000 1.184 245 L CA -0.181 54.229 54.840 -0.718 0.000 1.002 245 L CB 0.621 41.979 42.059 -1.168 0.000 1.383 245 L HN 0.524 nan 8.230 nan 0.000 0.582 246 G N -0.238 108.285 108.800 -0.461 0.000 2.679 246 G HA2 0.438 4.399 3.960 0.001 0.000 0.202 246 G HA3 0.438 4.399 3.960 0.001 0.000 0.202 246 G C 0.751 175.523 174.900 -0.212 0.000 1.566 246 G CA 0.397 45.322 45.100 -0.291 0.000 1.074 246 G HN 0.330 nan 8.290 nan 0.000 0.564 247 G N -0.350 108.383 108.800 -0.112 0.000 2.614 247 G HA2 -0.335 3.626 3.960 0.001 0.000 0.303 247 G HA3 -0.335 3.626 3.960 0.001 0.000 0.303 247 G C 1.076 175.926 174.900 -0.083 0.000 1.270 247 G CA 0.940 45.990 45.100 -0.083 0.000 0.988 247 G HN 0.707 nan 8.290 nan 0.000 0.551 248 K N 0.544 120.900 120.400 -0.073 0.000 2.432 248 K HA 0.090 4.411 4.320 0.001 0.000 0.196 248 K C 2.098 178.651 176.600 -0.079 0.000 1.038 248 K CA 1.100 57.354 56.287 -0.056 0.000 0.986 248 K CB 0.130 32.609 32.500 -0.035 0.000 0.782 248 K HN 0.399 nan 8.250 nan 0.000 0.485 249 E N 0.570 120.692 120.200 -0.130 0.000 2.481 249 E HA 0.015 4.366 4.350 0.001 0.000 0.195 249 E C 1.361 177.806 176.600 -0.258 0.000 1.047 249 E CA 0.357 56.654 56.400 -0.172 0.000 0.867 249 E CB 0.077 29.653 29.700 -0.207 0.000 0.858 249 E HN 0.008 nan 8.360 nan 0.000 0.513 250 S N 0.230 115.784 115.700 -0.242 0.000 2.378 250 S HA -0.258 4.213 4.470 0.001 0.000 0.229 250 S C 1.822 176.340 174.600 -0.137 0.000 1.052 250 S CA 1.672 59.744 58.200 -0.213 0.000 1.084 250 S CB -0.129 63.053 63.200 -0.029 0.000 0.950 250 S HN 0.336 nan 8.310 nan 0.000 0.440 251 R N 0.809 121.203 120.500 -0.178 0.000 2.055 251 R HA 0.022 4.362 4.340 0.001 0.000 0.228 251 R C 2.188 178.067 176.300 -0.702 0.000 1.143 251 R CA 1.374 57.227 56.100 -0.413 0.000 0.945 251 R CB -0.504 29.627 30.300 -0.283 0.000 0.841 251 R HN 0.337 nan 8.270 nan 0.000 0.429 252 N N 1.008 119.528 118.700 -0.300 0.000 2.133 252 N HA -0.208 4.533 4.740 0.001 0.000 0.193 252 N C 1.296 176.803 175.510 -0.005 0.000 1.012 252 N CA 1.446 54.482 53.050 -0.024 0.000 0.871 252 N CB -0.506 38.012 38.487 0.051 0.000 1.011 252 N HN 0.257 nan 8.380 nan 0.000 0.435 253 N N 0.464 119.126 118.700 -0.063 0.000 2.300 253 N HA 0.045 4.786 4.740 0.001 0.000 0.179 253 N C 1.909 177.608 175.510 0.314 0.000 1.016 253 N CA 0.265 53.382 53.050 0.112 0.000 0.876 253 N CB -0.245 38.055 38.487 -0.312 0.000 0.979 253 N HN 0.272 nan 8.380 nan 0.000 0.432 254 L N -0.189 121.133 121.223 0.165 0.000 2.056 254 L HA -0.146 4.194 4.340 0.001 0.000 0.207 254 L C 1.946 178.897 176.870 0.135 0.000 1.078 254 L CA 1.116 56.051 54.840 0.158 0.000 0.749 254 L CB -0.622 41.454 42.059 0.029 0.000 0.901 254 L HN 0.203 nan 8.230 nan 0.000 0.433 255 Y N -0.558 119.846 120.300 0.173 0.000 2.207 255 Y HA -0.279 4.272 4.550 0.001 0.000 0.287 255 Y C 2.854 178.824 175.900 0.117 0.000 1.156 255 Y CA 0.925 59.096 58.100 0.118 0.000 1.182 255 Y CB -0.428 38.086 38.460 0.090 0.000 0.979 255 Y HN 0.159 nan 8.280 nan 0.000 0.521 256 S N 0.153 116.026 115.700 0.288 0.000 2.371 256 S HA -0.150 4.320 4.470 0.001 0.000 0.224 256 S C 1.904 176.599 174.600 0.158 0.000 1.029 256 S CA 1.033 59.352 58.200 0.199 0.000 0.978 256 S CB -0.525 62.799 63.200 0.207 0.000 0.833 256 S HN 0.276 nan 8.310 nan 0.000 0.466 257 L N 2.286 123.659 121.223 0.250 0.000 2.046 257 L HA -0.005 4.336 4.340 0.001 0.000 0.208 257 L C 2.347 179.274 176.870 0.094 0.000 1.077 257 L CA 1.860 56.824 54.840 0.206 0.000 0.747 257 L CB -1.333 40.916 42.059 0.317 0.000 0.896 257 L HN 0.238 nan 8.230 nan 0.000 0.432 258 A N -1.442 121.435 122.820 0.095 0.000 1.841 258 A HA -0.271 4.050 4.320 0.001 0.000 0.216 258 A C 2.495 180.086 177.584 0.011 0.000 1.199 258 A CA 2.247 54.300 52.037 0.025 0.000 0.621 258 A CB -1.449 17.612 19.000 0.101 0.000 0.835 258 A HN 0.499 nan 8.150 nan 0.000 0.445 259 S N -1.718 114.023 115.700 0.068 0.000 2.380 259 S HA -0.282 4.188 4.470 0.001 0.000 0.229 259 S C 1.995 176.620 174.600 0.041 0.000 1.043 259 S CA 1.864 60.094 58.200 0.049 0.000 1.038 259 S CB -0.569 62.672 63.200 0.068 0.000 0.872 259 S HN 0.766 nan 8.310 nan 0.000 0.456 260 H N -0.608 118.422 119.070 -0.067 0.000 2.363 260 H HA 0.005 4.561 4.556 0.001 0.000 0.301 260 H C 2.024 177.280 175.328 -0.121 0.000 1.074 260 H CA 1.273 57.261 56.048 -0.100 0.000 1.354 260 H CB -0.111 29.570 29.762 -0.134 0.000 1.397 260 H HN 0.280 nan 8.280 nan 0.000 0.516 261 L N 1.817 122.892 121.223 -0.248 0.000 2.012 261 L HA -0.203 4.138 4.340 0.001 0.000 0.210 261 L C 2.507 179.211 176.870 -0.278 0.000 1.073 261 L CA 1.565 56.186 54.840 -0.366 0.000 0.748 261 L CB -0.815 40.947 42.059 -0.496 0.000 0.891 261 L HN 0.249 nan 8.230 nan 0.000 0.431 262 K N -0.343 119.945 120.400 -0.187 0.000 2.032 262 K HA -0.242 4.078 4.320 0.001 0.000 0.209 262 K C 2.127 178.662 176.600 -0.108 0.000 1.048 262 K CA 1.468 57.683 56.287 -0.120 0.000 0.927 262 K CB -0.288 32.170 32.500 -0.069 0.000 0.712 262 K HN 0.216 nan 8.250 nan 0.000 0.441 263 K N 1.603 121.940 120.400 -0.105 0.000 2.026 263 K HA -0.114 4.207 4.320 0.001 0.000 0.208 263 K C 1.712 178.241 176.600 -0.118 0.000 1.048 263 K CA 1.354 57.590 56.287 -0.084 0.000 0.929 263 K CB 0.166 32.641 32.500 -0.043 0.000 0.713 263 K HN -0.097 nan 8.250 nan 0.000 0.439 264 K N 0.790 121.064 120.400 -0.209 0.000 2.487 264 K HA 0.024 4.345 4.320 0.001 0.000 0.192 264 K C -0.068 176.438 176.600 -0.156 0.000 1.027 264 K CA 0.226 56.386 56.287 -0.211 0.000 1.054 264 K CB 0.031 32.314 32.500 -0.363 0.000 0.824 264 K HN 0.306 nan 8.250 nan 0.000 0.510 265 N N 0.555 119.175 118.700 -0.132 0.000 2.776 265 N HA -0.178 4.562 4.740 0.001 0.000 0.249 265 N C 0.207 175.672 175.510 -0.075 0.000 1.111 265 N CA 0.479 53.477 53.050 -0.087 0.000 0.711 265 N CB -1.375 37.077 38.487 -0.059 0.000 1.065 265 N HN 0.245 nan 8.380 nan 0.000 0.556 266 L N -1.124 120.028 121.223 -0.118 0.000 2.640 266 L HA 0.435 4.776 4.340 0.001 0.000 0.230 266 L C 0.792 177.639 176.870 -0.039 0.000 1.123 266 L CA 0.313 55.113 54.840 -0.067 0.000 0.900 266 L CB 0.337 42.334 42.059 -0.103 0.000 1.146 266 L HN 0.262 nan 8.230 nan 0.000 0.484 267 A N -0.758 122.005 122.820 -0.096 0.000 2.574 267 A HA 0.566 4.886 4.320 0.001 0.000 0.297 267 A C 0.223 177.795 177.584 -0.019 0.000 1.062 267 A CA 0.034 52.048 52.037 -0.039 0.000 0.686 267 A CB 1.159 19.959 19.000 -0.333 0.000 1.285 267 A HN 0.084 nan 8.150 nan 0.000 0.403 268 T N -0.933 113.642 114.554 0.036 0.000 3.364 268 T HA 0.300 4.651 4.350 0.001 0.000 0.190 268 T C 0.657 175.374 174.700 0.029 0.000 0.798 268 T CA 0.800 62.912 62.100 0.020 0.000 1.773 268 T CB -0.774 68.108 68.868 0.023 0.000 2.078 268 T HN 0.803 nan 8.240 nan 0.000 0.437 269 E N 1.318 121.548 120.200 0.049 0.000 2.223 269 E HA 0.445 4.795 4.350 0.001 0.000 0.282 269 E C -1.326 175.331 176.600 0.094 0.000 1.046 269 E CA -0.667 55.768 56.400 0.058 0.000 0.857 269 E CB 0.733 30.467 29.700 0.056 0.000 1.055 269 E HN 0.373 nan 8.360 nan 0.000 0.409 270 V N 4.952 124.915 119.914 0.082 0.000 2.417 270 V HA 0.288 4.409 4.120 0.001 0.000 0.291 270 V C -0.194 175.968 176.094 0.113 0.000 1.024 270 V CA -0.664 61.706 62.300 0.116 0.000 0.861 270 V CB 1.341 33.200 31.823 0.061 0.000 0.985 270 V HN 0.780 nan 8.190 nan 0.000 0.436 271 E N 3.676 123.957 120.200 0.135 0.000 2.176 271 E HA 0.536 4.887 4.350 0.001 0.000 0.267 271 E C -1.331 175.342 176.600 0.123 0.000 0.893 271 E CA -0.589 55.878 56.400 0.112 0.000 0.761 271 E CB 2.146 31.902 29.700 0.094 0.000 1.133 271 E HN 0.476 nan 8.360 nan 0.000 0.409 272 V N 5.379 125.367 119.914 0.124 0.000 2.530 272 V HA 0.262 4.382 4.120 0.001 0.000 0.282 272 V C 0.410 176.559 176.094 0.092 0.000 1.048 272 V CA 0.057 62.434 62.300 0.129 0.000 0.997 272 V CB 0.850 32.781 31.823 0.179 0.000 0.987 272 V HN 0.564 nan 8.190 nan 0.000 0.477 273 V N 2.573 122.540 119.914 0.088 0.000 3.103 273 V HA 1.075 5.195 4.120 0.001 0.000 0.311 273 V C -0.631 175.517 176.094 0.090 0.000 1.322 273 V CA -0.616 61.720 62.300 0.059 0.000 1.063 273 V CB 2.076 33.931 31.823 0.054 0.000 1.090 273 V HN 1.186 nan 8.190 nan 0.000 0.462 274 A N 0.659 123.546 122.820 0.111 0.000 2.408 274 A HA 0.796 5.117 4.320 0.001 0.000 0.295 274 A C -0.642 177.089 177.584 0.245 0.000 1.040 274 A CA -0.591 51.536 52.037 0.150 0.000 0.707 274 A CB 1.706 20.777 19.000 0.118 0.000 1.235 274 A HN 0.849 nan 8.150 nan 0.000 0.418 275 K N 1.840 122.349 120.400 0.182 0.000 2.526 275 K HA 0.514 4.835 4.320 0.001 0.000 0.214 275 K C 0.116 176.781 176.600 0.108 0.000 1.088 275 K CA 0.530 56.909 56.287 0.153 0.000 1.058 275 K CB 0.514 33.093 32.500 0.132 0.000 1.653 275 K HN 1.920 nan 8.250 nan 0.000 0.521 276 A N 2.762 125.649 122.820 0.113 0.000 2.971 276 A HA -0.168 4.153 4.320 0.001 0.000 0.283 276 A C 0.530 178.156 177.584 0.069 0.000 1.410 276 A CA 0.852 52.938 52.037 0.082 0.000 0.735 276 A CB -1.579 17.456 19.000 0.058 0.000 1.056 276 A HN 1.042 nan 8.150 nan 0.000 0.465 277 R N -3.762 116.784 120.500 0.077 0.000 3.922 277 R HA -0.223 4.118 4.340 0.001 0.000 0.447 277 R C -0.020 176.314 176.300 0.056 0.000 1.035 277 R CA 1.373 57.509 56.100 0.060 0.000 1.289 277 R CB -2.145 28.182 30.300 0.045 0.000 1.906 277 R HN 1.058 nan 8.270 nan 0.000 0.540 278 V N 2.847 122.801 119.914 0.065 0.000 2.350 278 V HA 0.293 4.414 4.120 0.001 0.000 0.276 278 V C -1.737 174.407 176.094 0.084 0.000 1.028 278 V CA -1.550 60.790 62.300 0.065 0.000 0.860 278 V CB 1.470 33.327 31.823 0.057 0.000 0.990 278 V HN -0.079 nan 8.190 nan 0.000 0.453 279 P HA 0.463 nan 4.420 nan 0.000 0.280 279 P C -0.777 176.573 177.300 0.083 0.000 1.244 279 P CA -0.029 63.120 63.100 0.082 0.000 0.784 279 P CB 1.297 33.036 31.700 0.065 0.000 0.913 280 I N 2.948 123.570 120.570 0.087 0.000 2.730 280 I HA 0.443 4.614 4.170 0.001 0.000 0.298 280 I C -0.057 176.116 176.117 0.093 0.000 1.089 280 I CA -1.141 60.209 61.300 0.083 0.000 1.041 280 I CB 2.818 40.882 38.000 0.106 0.000 1.235 280 I HN 0.236 nan 8.210 nan 0.000 0.423 281 I N 4.956 125.583 120.570 0.096 0.000 2.382 281 I HA 0.406 4.576 4.170 0.001 0.000 0.286 281 I C -1.014 175.227 176.117 0.205 0.000 1.002 281 I CA -0.433 60.956 61.300 0.150 0.000 1.135 281 I CB 0.824 38.910 38.000 0.144 0.000 1.288 281 I HN 0.590 nan 8.210 nan 0.000 0.448 282 K N 8.109 128.628 120.400 0.199 0.000 2.164 282 K HA 0.675 4.995 4.320 0.001 0.000 0.258 282 K C -1.119 175.646 176.600 0.274 0.000 0.951 282 K CA -0.422 55.959 56.287 0.156 0.000 0.844 282 K CB 1.938 34.501 32.500 0.105 0.000 1.099 282 K HN 0.535 nan 8.250 nan 0.000 0.435 283 F N -2.154 117.807 119.950 0.019 0.000 2.877 283 F HA 0.594 5.121 4.527 0.001 0.000 0.319 283 F C -1.767 173.989 175.800 -0.074 0.000 1.174 283 F CA -1.323 56.670 58.000 -0.012 0.000 0.903 283 F CB 0.806 39.794 39.000 -0.019 0.000 1.357 283 F HN 0.101 nan 8.300 nan 0.000 0.472 284 V N 1.487 121.430 119.914 0.047 0.000 2.444 284 V HA 0.328 4.448 4.120 0.001 0.000 0.294 284 V C -0.584 175.552 176.094 0.071 0.000 1.022 284 V CA -0.653 61.530 62.300 -0.194 0.000 0.850 284 V CB 1.383 33.016 31.823 -0.317 0.000 0.992 284 V HN 0.759 nan 8.190 nan 0.000 0.426 285 E N 7.169 127.375 120.200 0.010 0.000 2.265 285 E HA 0.166 4.516 4.350 0.001 0.000 0.272 285 E C -1.903 174.714 176.600 0.028 0.000 1.067 285 E CA -1.673 54.794 56.400 0.111 0.000 0.900 285 E CB 1.918 31.676 29.700 0.096 0.000 1.017 285 E HN 0.342 nan 8.360 nan 0.000 0.431 286 P HA -0.120 nan 4.420 nan 0.000 0.216 286 P C 1.090 178.417 177.300 0.045 0.000 1.153 286 P CA 1.178 64.296 63.100 0.030 0.000 0.848 286 P CB 0.054 31.778 31.700 0.040 0.000 0.787 287 H N 0.396 119.457 119.070 -0.016 0.000 2.319 287 H HA -0.100 4.457 4.556 0.001 0.000 0.299 287 H C 1.774 177.091 175.328 -0.018 0.000 1.092 287 H CA 2.580 58.619 56.048 -0.015 0.000 1.302 287 H CB -0.444 29.310 29.762 -0.014 0.000 1.373 287 H HN 0.077 nan 8.280 nan 0.000 0.497 288 S N -1.589 114.071 115.700 -0.067 0.000 2.517 288 S HA 0.179 4.649 4.470 0.001 0.000 0.214 288 S C 1.862 176.404 174.600 -0.098 0.000 0.991 288 S CA 0.436 58.562 58.200 -0.124 0.000 0.906 288 S CB 0.033 63.209 63.200 -0.040 0.000 0.789 288 S HN 0.807 nan 8.310 nan 0.000 0.513 289 G N 1.435 110.182 108.800 -0.089 0.000 2.166 289 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 289 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 289 G C 0.060 174.870 174.900 -0.150 0.000 0.986 289 G CA 0.447 45.482 45.100 -0.109 0.000 0.683 289 G HN 0.618 nan 8.290 nan 0.000 0.527 290 I N 1.502 121.989 120.570 -0.140 0.000 2.529 290 I HA 0.185 4.355 4.170 0.001 0.000 0.284 290 I C 0.780 176.731 176.117 -0.277 0.000 1.082 290 I CA -0.506 60.709 61.300 -0.142 0.000 1.406 290 I CB 0.477 38.395 38.000 -0.137 0.000 1.405 290 I HN 0.094 nan 8.210 nan 0.000 0.548 291 H N 6.672 125.614 119.070 -0.213 0.000 2.562 291 H HA 0.418 4.974 4.556 0.001 0.000 0.314 291 H C -0.627 174.454 175.328 -0.412 0.000 1.079 291 H CA -0.381 55.504 56.048 -0.272 0.000 1.349 291 H CB 1.529 31.194 29.762 -0.162 0.000 1.432 291 H HN 0.310 nan 8.280 nan 0.000 0.479 292 I N 2.027 122.261 120.570 -0.561 0.000 2.569 292 I HA 0.389 4.560 4.170 0.001 0.000 0.296 292 I C -0.251 175.566 176.117 -0.499 0.000 1.028 292 I CA -0.449 60.461 61.300 -0.651 0.000 1.082 292 I CB 2.026 39.417 38.000 -1.016 0.000 1.264 292 I HN 0.602 nan 8.210 nan 0.000 0.429 293 A N 5.693 128.351 122.820 -0.270 0.000 2.335 293 A HA 0.829 5.149 4.320 0.001 0.000 0.304 293 A C -1.145 176.415 177.584 -0.040 0.000 1.118 293 A CA -0.552 51.424 52.037 -0.102 0.000 0.757 293 A CB 1.067 20.034 19.000 -0.055 0.000 1.188 293 A HN 0.411 nan 8.150 nan 0.000 0.460 294 V N 2.460 122.400 119.914 0.042 0.000 2.513 294 V HA 0.808 4.928 4.120 0.001 0.000 0.299 294 V C 0.266 176.325 176.094 -0.059 0.000 1.035 294 V CA 0.079 62.386 62.300 0.012 0.000 0.889 294 V CB 1.748 33.592 31.823 0.034 0.000 0.988 294 V HN 1.243 nan 8.190 nan 0.000 0.440 295 S N 2.949 118.582 115.700 -0.112 0.000 2.607 295 S HA 0.648 5.118 4.470 0.001 0.000 0.273 295 S C -0.671 173.735 174.600 -0.325 0.000 1.148 295 S CA -0.590 57.503 58.200 -0.180 0.000 0.833 295 S CB 1.443 64.664 63.200 0.035 0.000 1.130 295 S HN 0.289 nan 8.310 nan 0.000 0.470 296 F N 0.662 120.605 119.950 -0.012 0.000 2.660 296 F HA 0.532 5.060 4.527 0.001 0.000 0.297 296 F C 0.812 176.565 175.800 -0.079 0.000 1.132 296 F CA -0.151 57.812 58.000 -0.061 0.000 1.372 296 F CB 0.136 39.069 39.000 -0.112 0.000 1.003 296 F HN 0.767 nan 8.300 nan 0.000 0.524 297 E N 0.202 120.409 120.200 0.011 0.000 2.397 297 E HA 0.261 4.612 4.350 0.001 0.000 0.293 297 E C -0.546 175.907 176.600 -0.244 0.000 0.930 297 E CA -0.752 55.600 56.400 -0.080 0.000 0.793 297 E CB 1.236 30.921 29.700 -0.025 0.000 1.259 297 E HN 0.065 nan 8.360 nan 0.000 0.406 298 R N 1.237 121.467 120.500 -0.451 0.000 2.638 298 R HA 0.036 4.376 4.340 0.001 0.000 0.268 298 R C 1.045 177.107 176.300 -0.396 0.000 1.006 298 R CA 1.216 56.792 56.100 -0.873 0.000 1.088 298 R CB 0.341 30.186 30.300 -0.758 0.000 0.950 298 R HN 0.663 nan 8.270 nan 0.000 0.419 299 T N -2.154 112.270 114.554 -0.218 0.000 3.044 299 T HA -0.003 4.348 4.350 0.001 0.000 0.250 299 T C 0.755 175.483 174.700 0.046 0.000 1.081 299 T CA 0.075 62.199 62.100 0.039 0.000 1.040 299 T CB 0.038 69.024 68.868 0.198 0.000 0.962 299 T HN 0.546 nan 8.240 nan 0.000 0.506 300 N N 1.303 120.026 118.700 0.038 0.000 3.228 300 N HA 0.455 5.195 4.740 0.001 0.000 0.289 300 N C 1.014 176.478 175.510 -0.077 0.000 1.419 300 N CA -0.065 52.996 53.050 0.019 0.000 1.088 300 N CB -0.110 38.441 38.487 0.107 0.000 1.357 300 N HN 0.546 nan 8.380 nan 0.000 0.504 301 G N 1.083 109.822 108.800 -0.101 0.000 2.578 301 G HA2 -0.336 3.624 3.960 0.001 0.000 0.313 301 G HA3 -0.336 3.624 3.960 0.001 0.000 0.313 301 G C 0.451 175.278 174.900 -0.123 0.000 1.324 301 G CA 1.072 46.097 45.100 -0.123 0.000 0.955 301 G HN 0.380 nan 8.290 nan 0.000 0.541 302 I N -0.942 119.554 120.570 -0.123 0.000 3.859 302 I HA 0.223 4.394 4.170 0.001 0.000 0.266 302 I C 2.283 178.331 176.117 -0.114 0.000 1.132 302 I CA 1.077 62.312 61.300 -0.108 0.000 1.361 302 I CB -0.671 37.276 38.000 -0.089 0.000 1.690 302 I HN 0.580 nan 8.210 nan 0.000 0.424 303 E N 3.221 123.353 120.200 -0.114 0.000 2.110 303 E HA -0.172 4.178 4.350 0.001 0.000 0.193 303 E C 1.978 178.476 176.600 -0.170 0.000 0.988 303 E CA 1.868 58.198 56.400 -0.117 0.000 0.804 303 E CB -0.719 28.930 29.700 -0.086 0.000 0.745 303 E HN 0.450 nan 8.360 nan 0.000 0.458 304 A N 2.219 124.901 122.820 -0.229 0.000 1.883 304 A HA -0.028 4.292 4.320 0.001 0.000 0.217 304 A C 2.609 180.065 177.584 -0.214 0.000 1.186 304 A CA 2.757 54.597 52.037 -0.328 0.000 0.624 304 A CB -0.994 17.665 19.000 -0.569 0.000 0.822 304 A HN 0.446 nan 8.150 nan 0.000 0.444 305 A N -0.442 122.285 122.820 -0.155 0.000 1.908 305 A HA -0.208 4.112 4.320 0.001 0.000 0.218 305 A C 2.097 179.585 177.584 -0.161 0.000 1.181 305 A CA 2.490 54.464 52.037 -0.106 0.000 0.627 305 A CB -0.437 18.524 19.000 -0.064 0.000 0.818 305 A HN 0.452 nan 8.150 nan 0.000 0.445 306 K N -0.083 120.213 120.400 -0.174 0.000 2.057 306 K HA 0.027 4.348 4.320 0.001 0.000 0.206 306 K C 1.787 178.206 176.600 -0.302 0.000 1.050 306 K CA 1.167 57.344 56.287 -0.184 0.000 0.935 306 K CB -0.542 31.876 32.500 -0.137 0.000 0.715 306 K HN 0.485 nan 8.250 nan 0.000 0.439 307 L N 0.412 121.378 121.223 -0.427 0.000 2.013 307 L HA -0.255 4.085 4.340 0.001 0.000 0.212 307 L C 2.126 178.268 176.870 -1.213 0.000 1.073 307 L CA 0.997 55.327 54.840 -0.849 0.000 0.753 307 L CB -0.649 40.844 42.059 -0.944 0.000 0.890 307 L HN 0.199 nan 8.230 nan 0.000 0.432 308 I N 0.023 120.076 120.570 -0.861 0.000 2.118 308 I HA -0.332 3.838 4.170 0.001 0.000 0.241 308 I C 2.721 178.678 176.117 -0.267 0.000 1.070 308 I CA 1.770 62.770 61.300 -0.500 0.000 1.327 308 I CB -1.243 36.644 38.000 -0.189 0.000 1.034 308 I HN 0.317 nan 8.210 nan 0.000 0.405 309 R N 0.380 120.752 120.500 -0.213 0.000 2.081 309 R HA -0.160 4.181 4.340 0.001 0.000 0.235 309 R C 2.217 178.451 176.300 -0.110 0.000 1.131 309 R CA 1.326 57.355 56.100 -0.117 0.000 0.960 309 R CB -0.214 30.032 30.300 -0.090 0.000 0.856 309 R HN 0.529 nan 8.270 nan 0.000 0.436 310 E N -0.358 119.740 120.200 -0.170 0.000 2.028 310 E HA -0.190 4.160 4.350 0.001 0.000 0.191 310 E C 1.794 178.365 176.600 -0.048 0.000 0.988 310 E CA 0.969 57.303 56.400 -0.109 0.000 0.799 310 E CB -0.115 29.507 29.700 -0.130 0.000 0.755 310 E HN 0.361 nan 8.360 nan 0.000 0.447 311 W N 1.071 122.178 121.300 -0.322 0.000 2.308 311 W HA -0.163 4.498 4.660 0.001 0.000 0.301 311 W C 2.020 178.367 176.519 -0.286 0.000 1.220 311 W CA 0.780 57.799 57.345 -0.544 0.000 1.240 311 W CB -1.000 27.912 29.460 -0.913 0.000 1.142 311 W HN 0.136 nan 8.180 nan 0.000 0.521 312 L N -0.329 120.914 121.223 0.034 0.000 2.291 312 L HA -0.156 4.184 4.340 0.001 0.000 0.214 312 L C 1.995 178.878 176.870 0.021 0.000 1.120 312 L CA 0.981 55.835 54.840 0.024 0.000 0.799 312 L CB -0.580 41.483 42.059 0.008 0.000 0.925 312 L HN -0.159 nan 8.230 nan 0.000 0.446 313 D N 0.378 120.788 120.400 0.017 0.000 2.120 313 D HA -0.136 4.504 4.640 0.001 0.000 0.202 313 D C 1.056 177.385 176.300 0.048 0.000 0.972 313 D CA 1.403 55.417 54.000 0.023 0.000 0.837 313 D CB -0.175 40.632 40.800 0.012 0.000 0.989 313 D HN 0.504 nan 8.370 nan 0.000 0.469 314 D N -0.697 119.747 120.400 0.073 0.000 2.460 314 D HA 0.054 4.695 4.640 0.001 0.000 0.229 314 D C -0.593 175.825 176.300 0.196 0.000 1.170 314 D CA -0.161 53.914 54.000 0.125 0.000 0.827 314 D CB 0.017 40.907 40.800 0.150 0.000 0.973 314 D HN -0.221 nan 8.370 nan 0.000 0.496 315 T N 1.125 115.759 114.554 0.134 0.000 3.160 315 T HA 0.291 4.641 4.350 0.001 0.000 0.346 315 T C -2.817 171.934 174.700 0.085 0.000 1.027 315 T CA -1.220 60.970 62.100 0.149 0.000 1.287 315 T CB 1.397 70.330 68.868 0.109 0.000 0.997 315 T HN -0.072 nan 8.240 nan 0.000 0.518 316 P HA 0.395 nan 4.420 nan 0.000 0.267 316 P C 1.135 178.445 177.300 0.018 0.000 1.209 316 P CA 0.896 64.016 63.100 0.033 0.000 0.763 316 P CB 0.567 32.281 31.700 0.023 0.000 0.816 317 G N 2.136 110.938 108.800 0.004 0.000 2.238 317 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 317 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 317 G C 0.676 175.564 174.900 -0.019 0.000 0.996 317 G CA 0.182 45.274 45.100 -0.013 0.000 0.632 317 G HN 0.528 nan 8.290 nan 0.000 0.503 318 L N 1.541 122.764 121.223 0.001 0.000 1.970 318 L HA 0.129 4.469 4.340 0.001 0.000 0.212 318 L C 2.743 179.593 176.870 -0.034 0.000 1.071 318 L CA 3.307 58.145 54.840 -0.002 0.000 0.751 318 L CB -0.811 41.266 42.059 0.029 0.000 0.889 318 L HN 0.480 nan 8.230 nan 0.000 0.432 319 R N -0.795 119.687 120.500 -0.029 0.000 2.096 319 R HA -0.232 4.108 4.340 0.001 0.000 0.240 319 R C 2.090 178.347 176.300 -0.071 0.000 1.139 319 R CA 1.993 58.063 56.100 -0.050 0.000 0.952 319 R CB -0.190 30.081 30.300 -0.048 0.000 0.854 319 R HN 0.407 nan 8.270 nan 0.000 0.436 320 E N 0.590 120.752 120.200 -0.065 0.000 2.051 320 E HA -0.159 4.192 4.350 0.001 0.000 0.192 320 E C 1.976 178.515 176.600 -0.101 0.000 0.991 320 E CA 1.457 57.817 56.400 -0.067 0.000 0.799 320 E CB -0.202 29.468 29.700 -0.050 0.000 0.748 320 E HN 0.354 nan 8.360 nan 0.000 0.449 321 L N -0.017 121.123 121.223 -0.138 0.000 2.093 321 L HA -0.133 4.207 4.340 0.001 0.000 0.208 321 L C 2.254 178.953 176.870 -0.286 0.000 1.085 321 L CA 0.648 55.338 54.840 -0.249 0.000 0.755 321 L CB -0.414 41.470 42.059 -0.292 0.000 0.904 321 L HN 0.087 nan 8.230 nan 0.000 0.435 322 V N 0.315 120.110 119.914 -0.197 0.000 2.343 322 V HA -0.297 3.824 4.120 0.001 0.000 0.247 322 V C 2.457 178.492 176.094 -0.099 0.000 1.051 322 V CA 1.606 63.813 62.300 -0.155 0.000 1.036 322 V CB -0.350 31.421 31.823 -0.087 0.000 0.654 322 V HN 0.340 nan 8.190 nan 0.000 0.451 323 L N -0.681 120.494 121.223 -0.079 0.000 2.012 323 L HA -0.194 4.146 4.340 0.001 0.000 0.210 323 L C 2.478 179.365 176.870 0.028 0.000 1.073 323 L CA 1.360 56.184 54.840 -0.026 0.000 0.748 323 L CB -0.571 41.468 42.059 -0.032 0.000 0.891 323 L HN 0.259 nan 8.230 nan 0.000 0.431 324 I N -0.425 120.123 120.570 -0.036 0.000 2.142 324 I HA -0.234 3.937 4.170 0.001 0.000 0.240 324 I C 2.600 178.737 176.117 0.033 0.000 1.078 324 I CA 1.419 62.673 61.300 -0.077 0.000 1.343 324 I CB -1.157 36.752 38.000 -0.153 0.000 1.046 324 I HN 0.076 nan 8.210 nan 0.000 0.405 325 V N 0.808 120.700 119.914 -0.036 0.000 2.469 325 V HA -0.268 3.852 4.120 0.001 0.000 0.251 325 V C 2.563 178.807 176.094 0.249 0.000 1.064 325 V CA 1.707 64.077 62.300 0.115 0.000 1.066 325 V CB -0.860 30.838 31.823 -0.209 0.000 0.667 325 V HN 0.375 nan 8.190 nan 0.000 0.461 326 K N -0.211 120.264 120.400 0.125 0.000 2.025 326 K HA -0.226 4.095 4.320 0.001 0.000 0.207 326 K C 2.356 179.064 176.600 0.180 0.000 1.049 326 K CA 1.569 57.937 56.287 0.133 0.000 0.933 326 K CB -0.199 32.335 32.500 0.057 0.000 0.714 326 K HN 0.370 nan 8.250 nan 0.000 0.438 327 Q N 0.448 120.354 119.800 0.176 0.000 2.030 327 Q HA -0.213 4.127 4.340 0.001 0.000 0.204 327 Q C 1.792 177.930 176.000 0.231 0.000 0.986 327 Q CA 1.904 57.836 55.803 0.215 0.000 0.843 327 Q CB -0.594 28.258 28.738 0.189 0.000 0.904 327 Q HN 0.323 nan 8.270 nan 0.000 0.420 328 F N 0.315 120.328 119.950 0.106 0.000 2.043 328 F HA -0.223 4.304 4.527 0.001 0.000 0.297 328 F C 1.749 177.622 175.800 0.122 0.000 1.121 328 F CA 1.850 59.916 58.000 0.109 0.000 1.199 328 F CB -0.519 38.586 39.000 0.174 0.000 0.968 328 F HN 0.167 nan 8.300 nan 0.000 0.478 329 L N -0.451 120.851 121.223 0.132 0.000 2.187 329 L HA -0.278 4.062 4.340 0.001 0.000 0.213 329 L C 2.681 179.509 176.870 -0.070 0.000 1.100 329 L CA 1.712 56.539 54.840 -0.021 0.000 0.765 329 L CB -1.015 41.147 42.059 0.172 0.000 0.904 329 L HN 0.436 nan 8.230 nan 0.000 0.437 330 H N -0.018 119.014 119.070 -0.063 0.000 2.384 330 H HA -0.039 4.518 4.556 0.001 0.000 0.300 330 H C 2.139 177.419 175.328 -0.080 0.000 1.057 330 H CA 1.119 57.139 56.048 -0.046 0.000 1.370 330 H CB 0.424 30.193 29.762 0.013 0.000 1.417 330 H HN 0.276 nan 8.280 nan 0.000 0.527 331 A N 2.014 124.778 122.820 -0.093 0.000 1.892 331 A HA -0.164 4.156 4.320 0.001 0.000 0.218 331 A C 1.528 178.970 177.584 -0.237 0.000 1.188 331 A CA 0.920 52.871 52.037 -0.142 0.000 0.631 331 A CB -0.430 18.531 19.000 -0.066 0.000 0.822 331 A HN 0.394 nan 8.150 nan 0.000 0.447 332 R N -0.909 119.399 120.500 -0.321 0.000 2.531 332 R HA 0.400 4.741 4.340 0.001 0.000 0.273 332 R C -0.142 176.002 176.300 -0.260 0.000 1.070 332 R CA -0.429 55.495 56.100 -0.292 0.000 1.112 332 R CB 0.472 30.543 30.300 -0.381 0.000 1.049 332 R HN 0.270 nan 8.270 nan 0.000 0.508 333 R N 2.386 122.764 120.500 -0.204 0.000 4.609 333 R HA 0.099 4.440 4.340 0.001 0.000 0.235 333 R C 0.200 176.417 176.300 -0.138 0.000 1.836 333 R CA 0.049 56.043 56.100 -0.178 0.000 1.564 333 R CB -0.132 30.088 30.300 -0.134 0.000 1.382 333 R HN 0.447 nan 8.270 nan 0.000 0.776 334 L N 1.189 122.323 121.223 -0.150 0.000 2.700 334 L HA 0.076 4.417 4.340 0.001 0.000 0.234 334 L C 0.861 177.682 176.870 -0.082 0.000 1.156 334 L CA 0.003 54.762 54.840 -0.136 0.000 0.946 334 L CB 0.032 41.983 42.059 -0.180 0.000 1.216 334 L HN 0.347 nan 8.230 nan 0.000 0.493 335 N N -1.459 117.217 118.700 -0.039 0.000 2.282 335 N HA 0.036 4.776 4.740 0.001 0.000 0.240 335 N C -0.203 175.306 175.510 -0.001 0.000 1.182 335 N CA -0.190 52.867 53.050 0.012 0.000 0.874 335 N CB 0.119 38.657 38.487 0.085 0.000 1.126 335 N HN 0.023 nan 8.380 nan 0.000 0.516 336 N N 0.067 118.743 118.700 -0.040 0.000 2.399 336 N HA 0.247 4.988 4.740 0.001 0.000 0.280 336 N C 0.989 176.425 175.510 -0.123 0.000 1.008 336 N CA -0.584 52.429 53.050 -0.062 0.000 0.894 336 N CB 2.150 40.635 38.487 -0.003 0.000 1.273 336 N HN -0.184 nan 8.380 nan 0.000 0.486 337 V N 2.595 122.404 119.914 -0.176 0.000 2.469 337 V HA -0.252 3.869 4.120 0.001 0.000 0.251 337 V C 1.852 177.882 176.094 -0.106 0.000 1.064 337 V CA 1.457 63.651 62.300 -0.176 0.000 1.066 337 V CB -0.918 30.812 31.823 -0.154 0.000 0.667 337 V HN 0.712 nan 8.190 nan 0.000 0.461 338 H N 1.539 120.626 119.070 0.028 0.000 2.426 338 H HA -0.111 4.446 4.556 0.001 0.000 0.298 338 H C 2.150 177.545 175.328 0.112 0.000 1.107 338 H CA 2.066 58.162 56.048 0.081 0.000 1.298 338 H CB -0.442 29.362 29.762 0.070 0.000 1.377 338 H HN 0.697 nan 8.280 nan 0.000 0.519 339 T N -3.942 110.675 114.554 0.105 0.000 3.228 339 T HA 0.432 4.782 4.350 0.001 0.000 0.278 339 T C 1.297 175.771 174.700 -0.376 0.000 1.014 339 T CA 0.216 62.350 62.100 0.058 0.000 0.904 339 T CB 0.206 69.107 68.868 0.056 0.000 1.110 339 T HN 0.481 nan 8.240 nan 0.000 0.541 340 G N 0.304 108.629 108.800 -0.792 0.000 2.137 340 G HA2 -0.060 3.900 3.960 0.001 0.000 0.237 340 G HA3 -0.060 3.900 3.960 0.001 0.000 0.237 340 G C 0.484 175.025 174.900 -0.600 0.000 1.002 340 G CA -0.262 44.006 45.100 -1.387 0.000 0.702 340 G HN 1.030 nan 8.290 nan 0.000 0.515 341 G N -1.090 107.507 108.800 -0.337 0.000 2.563 341 G HA2 0.612 4.572 3.960 0.001 0.000 0.283 341 G HA3 0.612 4.572 3.960 0.001 0.000 0.283 341 G C 0.331 175.150 174.900 -0.136 0.000 1.309 341 G CA -0.975 44.005 45.100 -0.199 0.000 1.022 341 G HN 0.644 nan 8.290 nan 0.000 0.501 342 L N 0.961 122.144 121.223 -0.066 0.000 2.290 342 L HA 0.385 4.726 4.340 0.001 0.000 0.284 342 L C 1.367 178.249 176.870 0.020 0.000 1.078 342 L CA -0.599 54.238 54.840 -0.005 0.000 0.815 342 L CB 0.784 42.873 42.059 0.050 0.000 1.162 342 L HN 0.634 nan 8.230 nan 0.000 0.435 343 G N 1.602 110.426 108.800 0.039 0.000 2.653 343 G HA2 0.291 4.252 3.960 0.001 0.000 0.265 343 G HA3 0.291 4.252 3.960 0.001 0.000 0.265 343 G C 0.953 175.916 174.900 0.106 0.000 1.237 343 G CA 0.109 45.248 45.100 0.065 0.000 0.946 343 G HN 0.807 nan 8.290 nan 0.000 0.522 344 G N -0.550 108.325 108.800 0.124 0.000 2.414 344 G HA2 -0.164 3.797 3.960 0.001 0.000 0.215 344 G HA3 -0.164 3.797 3.960 0.001 0.000 0.215 344 G C 1.554 176.560 174.900 0.177 0.000 1.188 344 G CA 1.077 46.257 45.100 0.133 0.000 0.783 344 G HN 0.485 nan 8.290 nan 0.000 0.537 345 F N 2.306 122.316 119.950 0.100 0.000 2.126 345 F HA -0.121 4.406 4.527 0.001 0.000 0.299 345 F C 2.895 178.806 175.800 0.185 0.000 1.096 345 F CA 1.918 60.005 58.000 0.144 0.000 1.255 345 F CB -0.266 38.803 39.000 0.114 0.000 0.997 345 F HN 0.154 nan 8.300 nan 0.000 0.479 346 S N 1.213 117.026 115.700 0.188 0.000 2.365 346 S HA -0.227 4.243 4.470 0.001 0.000 0.225 346 S C 2.069 176.647 174.600 -0.036 0.000 1.039 346 S CA 1.874 60.114 58.200 0.067 0.000 1.033 346 S CB -0.643 62.632 63.200 0.125 0.000 0.887 346 S HN 0.460 nan 8.310 nan 0.000 0.447 347 I N 1.352 121.932 120.570 0.017 0.000 2.179 347 I HA -0.185 3.986 4.170 0.001 0.000 0.242 347 I C 2.081 178.174 176.117 -0.039 0.000 1.088 347 I CA 1.188 62.499 61.300 0.018 0.000 1.357 347 I CB -0.528 37.509 38.000 0.061 0.000 1.051 347 I HN 0.247 nan 8.210 nan 0.000 0.409 348 I N 0.277 120.826 120.570 -0.035 0.000 2.163 348 I HA -0.397 3.773 4.170 0.001 0.000 0.243 348 I C 2.942 178.985 176.117 -0.124 0.000 1.085 348 I CA 1.343 62.636 61.300 -0.012 0.000 1.347 348 I CB -0.632 37.443 38.000 0.126 0.000 1.044 348 I HN 0.481 nan 8.210 nan 0.000 0.408 349 C N 1.639 120.784 119.300 -0.259 0.000 2.393 349 C HA -0.194 4.267 4.460 0.001 0.000 0.276 349 C C 2.845 177.714 174.990 -0.202 0.000 1.215 349 C CA 1.131 59.927 59.018 -0.371 0.000 1.743 349 C CB -1.086 26.473 27.740 -0.302 0.000 2.044 349 C HN 0.406 nan 8.230 nan 0.000 0.464 350 L N 0.519 121.639 121.223 -0.172 0.000 2.013 350 L HA -0.164 4.176 4.340 0.001 0.000 0.212 350 L C 2.640 179.610 176.870 0.166 0.000 1.073 350 L CA 1.885 56.601 54.840 -0.207 0.000 0.753 350 L CB -0.907 40.797 42.059 -0.590 0.000 0.890 350 L HN 0.295 nan 8.230 nan 0.000 0.432 351 V N -0.433 119.584 119.914 0.171 0.000 2.261 351 V HA -0.316 3.805 4.120 0.001 0.000 0.246 351 V C 2.262 178.466 176.094 0.183 0.000 1.047 351 V CA 2.004 64.432 62.300 0.215 0.000 1.015 351 V CB -0.752 31.017 31.823 -0.090 0.000 0.642 351 V HN 0.344 nan 8.190 nan 0.000 0.446 352 F N 1.541 121.372 119.950 -0.199 0.000 2.065 352 F HA -0.250 4.277 4.527 0.001 0.000 0.298 352 F C 2.794 178.420 175.800 -0.289 0.000 1.112 352 F CA 1.903 59.656 58.000 -0.413 0.000 1.212 352 F CB -0.943 37.478 39.000 -0.966 0.000 0.975 352 F HN 0.145 nan 8.300 nan 0.000 0.476 353 S N 0.317 115.744 115.700 -0.456 0.000 2.365 353 S HA -0.328 4.143 4.470 0.001 0.000 0.221 353 S C 2.186 176.707 174.600 -0.131 0.000 1.037 353 S CA 1.757 59.736 58.200 -0.368 0.000 1.060 353 S CB -1.389 61.796 63.200 -0.025 0.000 0.974 353 S HN 0.510 nan 8.310 nan 0.000 0.427 354 F N 1.945 121.891 119.950 -0.007 0.000 2.063 354 F HA -0.174 4.353 4.527 0.001 0.000 0.298 354 F C 1.842 177.644 175.800 0.004 0.000 1.105 354 F CA 1.930 59.950 58.000 0.033 0.000 1.215 354 F CB -0.929 38.172 39.000 0.168 0.000 0.972 354 F HN 0.284 nan 8.300 nan 0.000 0.483 355 L N 0.360 121.419 121.223 -0.272 0.000 1.990 355 L HA -0.274 4.067 4.340 0.001 0.000 0.213 355 L C 2.527 179.263 176.870 -0.224 0.000 1.072 355 L CA 2.165 56.790 54.840 -0.358 0.000 0.755 355 L CB -1.611 40.403 42.059 -0.075 0.000 0.889 355 L HN 0.253 nan 8.230 nan 0.000 0.432 356 H N -1.056 117.776 119.070 -0.397 0.000 2.524 356 H HA 0.053 4.609 4.556 0.001 0.000 0.282 356 H C 1.317 176.486 175.328 -0.265 0.000 1.016 356 H CA 1.146 56.982 56.048 -0.353 0.000 1.270 356 H CB -0.063 29.363 29.762 -0.560 0.000 1.394 356 H HN 0.387 nan 8.280 nan 0.000 0.568 357 M N -1.120 118.367 119.600 -0.187 0.000 2.876 357 M HA 0.219 4.699 4.480 0.001 0.000 0.367 357 M C -0.409 175.785 176.300 -0.175 0.000 1.242 357 M CA -0.292 54.894 55.300 -0.190 0.000 0.889 357 M CB 0.694 33.148 32.600 -0.244 0.000 1.353 357 M HN -0.050 nan 8.290 nan 0.000 0.511 358 H N 2.164 121.051 119.070 -0.306 0.000 2.517 358 H HA 0.359 4.916 4.556 0.001 0.000 0.317 358 H C -2.166 173.040 175.328 -0.203 0.000 1.080 358 H CA -1.275 54.589 56.048 -0.307 0.000 1.301 358 H CB 1.826 31.290 29.762 -0.497 0.000 1.425 358 H HN 0.051 nan 8.280 nan 0.000 0.471 359 P HA -0.225 nan 4.420 nan 0.000 0.220 359 P C 1.224 178.511 177.300 -0.021 0.000 1.155 359 P CA 1.538 64.529 63.100 -0.183 0.000 0.880 359 P CB 0.347 31.889 31.700 -0.265 0.000 0.790 360 R N -1.532 119.072 120.500 0.175 0.000 2.299 360 R HA 0.176 4.516 4.340 0.001 0.000 0.197 360 R C 2.152 178.485 176.300 0.055 0.000 0.971 360 R CA 0.552 56.732 56.100 0.132 0.000 1.030 360 R CB -0.661 29.746 30.300 0.178 0.000 0.932 360 R HN 0.362 nan 8.270 nan 0.000 0.477 361 I N 0.020 120.628 120.570 0.063 0.000 3.039 361 I HA -0.069 4.102 4.170 0.001 0.000 0.270 361 I C 1.522 177.585 176.117 -0.090 0.000 1.150 361 I CA 0.397 61.659 61.300 -0.063 0.000 1.448 361 I CB -0.018 37.901 38.000 -0.136 0.000 1.197 361 I HN -0.090 nan 8.210 nan 0.000 0.450 362 I N 0.313 120.828 120.570 -0.093 0.000 2.493 362 I HA -0.181 3.989 4.170 0.001 0.000 0.254 362 I C 2.287 178.356 176.117 -0.080 0.000 1.160 362 I CA 1.420 62.653 61.300 -0.112 0.000 1.445 362 I CB -1.270 36.660 38.000 -0.116 0.000 1.086 362 I HN 0.208 nan 8.210 nan 0.000 0.433 363 T N -2.589 111.930 114.554 -0.060 0.000 3.148 363 T HA 0.079 4.429 4.350 0.001 0.000 0.253 363 T C 0.925 175.601 174.700 -0.040 0.000 1.134 363 T CA -0.049 62.023 62.100 -0.047 0.000 1.051 363 T CB -0.656 68.189 68.868 -0.038 0.000 0.959 363 T HN 0.410 nan 8.240 nan 0.000 0.525 364 N N 1.434 120.105 118.700 -0.048 0.000 2.693 364 N HA -0.180 4.561 4.740 0.001 0.000 0.249 364 N C 0.449 175.940 175.510 -0.032 0.000 1.119 364 N CA 1.166 54.190 53.050 -0.043 0.000 0.717 364 N CB -1.000 37.465 38.487 -0.037 0.000 1.071 364 N HN 0.726 nan 8.380 nan 0.000 0.555 365 E N -0.066 120.117 120.200 -0.028 0.000 2.230 365 E HA 0.153 4.504 4.350 0.001 0.000 0.192 365 E C 0.981 177.567 176.600 -0.023 0.000 0.987 365 E CA 0.506 56.894 56.400 -0.020 0.000 0.841 365 E CB 0.813 30.506 29.700 -0.012 0.000 0.783 365 E HN 0.420 nan 8.360 nan 0.000 0.481 366 I N 1.693 122.242 120.570 -0.036 0.000 2.693 366 I HA 0.105 4.275 4.170 0.001 0.000 0.303 366 I C -1.600 174.483 176.117 -0.057 0.000 1.025 366 I CA -1.097 60.173 61.300 -0.050 0.000 1.086 366 I CB 1.679 39.633 38.000 -0.078 0.000 1.268 366 I HN -0.115 nan 8.210 nan 0.000 0.440 367 D N 7.040 127.410 120.400 -0.050 0.000 2.392 367 D HA 0.317 4.957 4.640 0.001 0.000 0.228 367 D C -2.233 174.034 176.300 -0.056 0.000 1.074 367 D CA -1.966 52.008 54.000 -0.043 0.000 0.838 367 D CB 1.347 42.133 40.800 -0.023 0.000 1.067 367 D HN 0.144 nan 8.370 nan 0.000 0.511 368 P HA -0.218 nan 4.420 nan 0.000 0.215 368 P C 1.248 178.517 177.300 -0.052 0.000 1.157 368 P CA 1.187 64.240 63.100 -0.079 0.000 0.874 368 P CB 0.231 31.890 31.700 -0.067 0.000 0.790 369 K N -0.665 119.719 120.400 -0.028 0.000 2.360 369 K HA -0.123 4.197 4.320 0.001 0.000 0.201 369 K C 0.609 177.206 176.600 -0.005 0.000 1.046 369 K CA 1.103 57.383 56.287 -0.011 0.000 0.940 369 K CB -0.624 31.878 32.500 0.003 0.000 0.748 369 K HN 0.271 nan 8.250 nan 0.000 0.465 370 D N -0.083 120.306 120.400 -0.019 0.000 2.402 370 D HA 0.058 4.699 4.640 0.001 0.000 0.216 370 D C 0.259 176.520 176.300 -0.065 0.000 1.128 370 D CA 0.123 54.110 54.000 -0.022 0.000 0.833 370 D CB 0.329 41.125 40.800 -0.006 0.000 0.971 370 D HN 0.099 nan 8.370 nan 0.000 0.503 371 N N 0.329 118.984 118.700 -0.074 0.000 2.286 371 N HA 0.040 4.781 4.740 0.001 0.000 0.245 371 N C 0.923 176.381 175.510 -0.088 0.000 1.363 371 N CA -0.029 52.967 53.050 -0.091 0.000 0.822 371 N CB 1.084 39.513 38.487 -0.097 0.000 1.345 371 N HN -0.028 nan 8.380 nan 0.000 0.494 372 L N 0.727 121.902 121.223 -0.079 0.000 2.376 372 L HA 0.095 4.435 4.340 0.001 0.000 0.219 372 L C 2.412 179.235 176.870 -0.079 0.000 1.133 372 L CA 1.239 56.037 54.840 -0.070 0.000 0.816 372 L CB -0.524 41.499 42.059 -0.061 0.000 0.933 372 L HN 0.214 nan 8.230 nan 0.000 0.449 373 G N -0.166 108.577 108.800 -0.094 0.000 2.453 373 G HA2 -0.217 3.744 3.960 0.001 0.000 0.215 373 G HA3 -0.217 3.744 3.960 0.001 0.000 0.215 373 G C 1.626 176.479 174.900 -0.079 0.000 1.201 373 G CA 1.431 46.473 45.100 -0.096 0.000 0.784 373 G HN 0.321 nan 8.290 nan 0.000 0.545 374 V N -0.068 119.807 119.914 -0.064 0.000 2.295 374 V HA -0.087 4.034 4.120 0.001 0.000 0.246 374 V C 2.861 178.976 176.094 0.034 0.000 1.049 374 V CA 1.641 63.926 62.300 -0.024 0.000 1.024 374 V CB -0.933 30.884 31.823 -0.011 0.000 0.648 374 V HN 0.313 nan 8.190 nan 0.000 0.447 375 L N -0.368 120.877 121.223 0.036 0.000 2.079 375 L HA -0.132 4.208 4.340 0.001 0.000 0.210 375 L C 2.741 179.662 176.870 0.085 0.000 1.081 375 L CA 1.534 56.489 54.840 0.191 0.000 0.752 375 L CB -0.677 41.458 42.059 0.127 0.000 0.896 375 L HN 0.343 nan 8.230 nan 0.000 0.433 376 L N 0.239 121.423 121.223 -0.065 0.000 1.994 376 L HA -0.247 4.093 4.340 0.001 0.000 0.208 376 L C 2.583 179.356 176.870 -0.162 0.000 1.071 376 L CA 1.979 56.690 54.840 -0.215 0.000 0.745 376 L CB -0.248 41.716 42.059 -0.159 0.000 0.892 376 L HN 0.216 nan 8.230 nan 0.000 0.431 377 I N 0.198 120.754 120.570 -0.023 0.000 2.127 377 I HA -0.365 3.805 4.170 0.001 0.000 0.241 377 I C 2.434 178.639 176.117 0.146 0.000 1.075 377 I CA 1.720 63.060 61.300 0.067 0.000 1.334 377 I CB -0.337 37.629 38.000 -0.056 0.000 1.040 377 I HN 0.356 nan 8.210 nan 0.000 0.405 378 E N 0.207 120.474 120.200 0.112 0.000 2.204 378 E HA -0.255 4.096 4.350 0.001 0.000 0.195 378 E C 2.004 178.482 176.600 -0.202 0.000 0.990 378 E CA 1.211 57.695 56.400 0.140 0.000 0.821 378 E CB -0.220 29.694 29.700 0.356 0.000 0.750 378 E HN 0.493 nan 8.360 nan 0.000 0.477 379 F N 0.510 119.988 119.950 -0.786 0.000 2.102 379 F HA -0.199 4.329 4.527 0.001 0.000 0.298 379 F C 1.653 177.014 175.800 -0.732 0.000 1.105 379 F CA 1.282 58.495 58.000 -1.313 0.000 1.239 379 F CB -0.076 38.086 39.000 -1.397 0.000 0.991 379 F HN -0.108 nan 8.300 nan 0.000 0.474 380 F N 1.029 120.851 119.950 -0.213 0.000 2.293 380 F HA -0.062 4.465 4.527 0.001 0.000 0.300 380 F C 2.500 178.208 175.800 -0.154 0.000 1.086 380 F CA 1.366 59.241 58.000 -0.208 0.000 1.375 380 F CB -1.052 37.955 39.000 0.012 0.000 1.045 380 F HN 0.175 nan 8.300 nan 0.000 0.516 381 E N 0.357 120.588 120.200 0.052 0.000 2.046 381 E HA -0.162 4.188 4.350 0.001 0.000 0.190 381 E C 2.342 178.801 176.600 -0.236 0.000 0.982 381 E CA 0.635 56.929 56.400 -0.177 0.000 0.800 381 E CB -0.172 29.514 29.700 -0.023 0.000 0.756 381 E HN 0.282 nan 8.360 nan 0.000 0.449 382 L N 0.474 121.502 121.223 -0.325 0.000 1.976 382 L HA -0.190 4.150 4.340 0.001 0.000 0.209 382 L C 1.790 178.419 176.870 -0.401 0.000 1.071 382 L CA 1.928 56.513 54.840 -0.425 0.000 0.746 382 L CB -0.834 40.820 42.059 -0.675 0.000 0.890 382 L HN 0.291 nan 8.230 nan 0.000 0.432 383 Y N -0.469 119.606 120.300 -0.375 0.000 2.529 383 Y HA 0.129 4.679 4.550 0.001 0.000 0.290 383 Y C 2.250 178.265 175.900 0.191 0.000 1.177 383 Y CA 0.569 58.536 58.100 -0.222 0.000 1.305 383 Y CB -0.411 37.648 38.460 -0.668 0.000 1.047 383 Y HN 0.224 nan 8.280 nan 0.000 0.522 384 G N -0.877 108.049 108.800 0.211 0.000 2.743 384 G HA2 0.025 3.985 3.960 0.001 0.000 0.206 384 G HA3 0.025 3.985 3.960 0.001 0.000 0.206 384 G C 1.458 176.441 174.900 0.138 0.000 1.115 384 G CA 0.039 45.302 45.100 0.273 0.000 0.782 384 G HN 0.259 nan 8.290 nan 0.000 0.524 385 K N -0.512 119.906 120.400 0.029 0.000 2.511 385 K HA 0.205 4.526 4.320 0.001 0.000 0.206 385 K C 1.081 177.686 176.600 0.007 0.000 1.333 385 K CA 0.023 56.291 56.287 -0.032 0.000 0.957 385 K CB 0.612 32.988 32.500 -0.207 0.000 1.172 385 K HN 0.009 nan 8.250 nan 0.000 0.547 386 N N -0.135 118.573 118.700 0.013 0.000 2.360 386 N HA 0.037 4.777 4.740 0.001 0.000 0.211 386 N C -0.197 175.306 175.510 -0.011 0.000 1.147 386 N CA -0.128 52.913 53.050 -0.016 0.000 0.866 386 N CB 0.384 38.828 38.487 -0.073 0.000 1.206 386 N HN -0.052 nan 8.380 nan 0.000 0.478 387 F N 2.878 122.743 119.950 -0.141 0.000 2.578 387 F HA 0.264 4.791 4.527 0.001 0.000 0.381 387 F C 1.291 176.937 175.800 -0.255 0.000 1.069 387 F CA -0.517 57.290 58.000 -0.322 0.000 1.231 387 F CB 0.662 39.338 39.000 -0.541 0.000 1.086 387 F HN -0.010 nan 8.300 nan 0.000 0.564 388 G N 6.490 114.799 108.800 -0.818 0.000 3.008 388 G HA2 -0.059 3.901 3.960 0.001 0.000 0.272 388 G HA3 -0.059 3.901 3.960 0.001 0.000 0.272 388 G C 0.424 175.077 174.900 -0.412 0.000 0.764 388 G CA -0.184 44.637 45.100 -0.465 0.000 2.029 388 G HN 0.880 nan 8.290 nan 0.000 0.587 389 Y N 0.373 120.671 120.300 -0.004 0.000 2.151 389 Y HA -0.206 4.345 4.550 0.001 0.000 0.284 389 Y C 2.520 178.393 175.900 -0.045 0.000 1.166 389 Y CA 1.764 59.888 58.100 0.039 0.000 1.163 389 Y CB 0.109 38.444 38.460 -0.207 0.000 0.974 389 Y HN 0.411 nan 8.280 nan 0.000 0.511 390 D N -0.219 120.295 120.400 0.191 0.000 2.123 390 D HA -0.170 4.470 4.640 0.001 0.000 0.196 390 D C 1.060 177.397 176.300 0.062 0.000 0.992 390 D CA 1.818 55.917 54.000 0.164 0.000 0.833 390 D CB -0.111 40.812 40.800 0.205 0.000 0.954 390 D HN 0.519 nan 8.370 nan 0.000 0.455 391 D N -0.370 120.017 120.400 -0.021 0.000 2.454 391 D HA 0.062 4.702 4.640 0.001 0.000 0.219 391 D C 0.362 176.593 176.300 -0.114 0.000 1.081 391 D CA 0.140 54.111 54.000 -0.048 0.000 0.867 391 D CB 1.647 42.413 40.800 -0.057 0.000 1.054 391 D HN 0.001 nan 8.370 nan 0.000 0.500 392 V N 1.288 121.045 119.914 -0.263 0.000 2.483 392 V HA 0.706 4.826 4.120 0.001 0.000 0.295 392 V C 0.126 176.100 176.094 -0.199 0.000 1.035 392 V CA -0.829 61.251 62.300 -0.367 0.000 0.896 392 V CB 1.660 32.963 31.823 -0.867 0.000 0.986 392 V HN 0.096 nan 8.190 nan 0.000 0.447 393 A N 4.477 127.143 122.820 -0.256 0.000 2.346 393 A HA 0.997 5.318 4.320 0.001 0.000 0.313 393 A C -1.297 176.086 177.584 -0.334 0.000 1.140 393 A CA -0.668 51.198 52.037 -0.285 0.000 0.826 393 A CB 1.376 20.091 19.000 -0.475 0.000 1.332 393 A HN 0.663 nan 8.150 nan 0.000 0.457 394 L N 0.192 121.326 121.223 -0.148 0.000 2.346 394 L HA 0.790 5.131 4.340 0.001 0.000 0.276 394 L C 0.649 177.596 176.870 0.129 0.000 1.006 394 L CA 0.455 55.328 54.840 0.055 0.000 0.817 394 L CB 2.102 44.247 42.059 0.143 0.000 1.272 394 L HN 1.052 nan 8.230 nan 0.000 0.421 395 G N 0.147 109.111 108.800 0.273 0.000 2.682 395 G HA2 0.635 4.596 3.960 0.001 0.000 0.303 395 G HA3 0.635 4.596 3.960 0.001 0.000 0.303 395 G C -1.640 173.445 174.900 0.308 0.000 1.341 395 G CA -0.468 44.851 45.100 0.365 0.000 0.784 395 G HN 0.317 nan 8.290 nan 0.000 0.497 396 S N -0.239 115.628 115.700 0.279 0.000 2.721 396 S HA 0.516 4.986 4.470 0.001 0.000 0.264 396 S C -0.537 174.183 174.600 0.200 0.000 1.161 396 S CA -0.339 58.025 58.200 0.273 0.000 1.113 396 S CB 1.235 64.655 63.200 0.367 0.000 1.079 396 S HN 0.812 nan 8.310 nan 0.000 0.479 397 S N 3.375 119.183 115.700 0.180 0.000 2.415 397 S HA 0.352 4.823 4.470 0.001 0.000 0.313 397 S C -0.659 174.062 174.600 0.202 0.000 1.067 397 S CA -0.362 57.919 58.200 0.135 0.000 1.099 397 S CB -0.401 62.846 63.200 0.078 0.000 0.991 397 S HN 0.692 nan 8.310 nan 0.000 0.491 398 D N 3.456 123.963 120.400 0.178 0.000 2.800 398 D HA -0.137 4.504 4.640 0.001 0.000 0.248 398 D C 0.886 177.306 176.300 0.200 0.000 1.091 398 D CA 1.242 55.359 54.000 0.194 0.000 0.746 398 D CB -1.716 39.223 40.800 0.231 0.000 1.062 398 D HN 1.162 nan 8.370 nan 0.000 0.431 399 G N -0.450 108.452 108.800 0.170 0.000 2.212 399 G HA2 -0.367 3.594 3.960 0.001 0.000 0.267 399 G HA3 -0.367 3.594 3.960 0.001 0.000 0.267 399 G C -0.091 174.856 174.900 0.079 0.000 1.002 399 G CA 0.719 45.906 45.100 0.145 0.000 0.729 399 G HN 0.516 nan 8.290 nan 0.000 0.517 400 Y N 0.970 121.395 120.300 0.208 0.000 2.328 400 Y HA 0.451 5.002 4.550 0.001 0.000 0.333 400 Y C -1.756 174.200 175.900 0.094 0.000 0.958 400 Y CA -2.524 55.661 58.100 0.141 0.000 1.167 400 Y CB 2.012 40.511 38.460 0.066 0.000 1.151 400 Y HN -0.029 nan 8.280 nan 0.000 0.470 401 P HA 0.025 nan 4.420 nan 0.000 0.264 401 P C -0.715 176.578 177.300 -0.011 0.000 1.183 401 P CA 0.406 63.494 63.100 -0.020 0.000 0.763 401 P CB 1.424 32.914 31.700 -0.350 0.000 0.807 402 V N 4.190 124.127 119.914 0.038 0.000 2.932 402 V HA 0.280 4.401 4.120 0.001 0.000 0.307 402 V C -0.910 175.294 176.094 0.184 0.000 1.147 402 V CA -0.611 61.718 62.300 0.049 0.000 0.951 402 V CB 2.078 34.000 31.823 0.166 0.000 1.031 402 V HN 0.320 nan 8.190 nan 0.000 0.426 403 Y N 4.669 125.018 120.300 0.082 0.000 2.361 403 Y HA 0.799 5.349 4.550 0.001 0.000 0.332 403 Y C -0.072 175.894 175.900 0.109 0.000 1.101 403 Y CA -1.853 56.260 58.100 0.021 0.000 1.137 403 Y CB 1.368 39.819 38.460 -0.014 0.000 1.207 403 Y HN 0.602 nan 8.280 nan 0.000 0.463 404 F N 0.326 120.384 119.950 0.181 0.000 2.601 404 F HA 0.845 5.373 4.527 0.001 0.000 0.309 404 F C -3.323 172.531 175.800 0.089 0.000 1.089 404 F CA -3.426 54.629 58.000 0.092 0.000 0.940 404 F CB 1.315 40.330 39.000 0.026 0.000 1.273 404 F HN 0.136 nan 8.300 nan 0.000 0.450 405 P HA 0.176 nan 4.420 nan 0.000 0.271 405 P C 0.215 177.664 177.300 0.249 0.000 1.216 405 P CA -0.456 62.732 63.100 0.146 0.000 0.776 405 P CB 0.966 32.740 31.700 0.123 0.000 0.881 406 K N 1.369 121.874 120.400 0.174 0.000 2.074 406 K HA -0.121 4.199 4.320 0.001 0.000 0.209 406 K C 1.826 178.589 176.600 0.273 0.000 1.048 406 K CA 1.998 58.436 56.287 0.250 0.000 0.926 406 K CB -1.144 31.443 32.500 0.145 0.000 0.713 406 K HN 0.580 nan 8.250 nan 0.000 0.444 407 S N 0.712 116.523 115.700 0.185 0.000 2.440 407 S HA -0.153 4.317 4.470 0.001 0.000 0.238 407 S C 2.076 176.783 174.600 0.177 0.000 1.010 407 S CA 1.868 60.158 58.200 0.151 0.000 0.972 407 S CB -0.835 62.427 63.200 0.103 0.000 0.774 407 S HN 0.536 nan 8.310 nan 0.000 0.501 408 T N -3.749 110.942 114.554 0.229 0.000 3.054 408 T HA 0.021 4.372 4.350 0.001 0.000 0.259 408 T C 0.356 175.215 174.700 0.264 0.000 1.092 408 T CA -0.219 61.999 62.100 0.196 0.000 1.121 408 T CB -0.445 68.513 68.868 0.150 0.000 0.912 408 T HN 0.476 nan 8.240 nan 0.000 0.489 409 W N 3.664 125.068 121.300 0.173 0.000 2.290 409 W HA 0.561 5.221 4.660 0.001 0.000 0.408 409 W C 0.615 177.200 176.519 0.109 0.000 0.966 409 W CA -1.704 55.740 57.345 0.165 0.000 1.579 409 W CB -0.467 29.191 29.460 0.330 0.000 1.662 409 W HN 0.253 nan 8.180 nan 0.000 0.341 410 S N 2.957 118.879 115.700 0.371 0.000 2.406 410 S HA -0.139 4.332 4.470 0.001 0.000 0.228 410 S C 2.189 176.873 174.600 0.140 0.000 1.020 410 S CA 1.079 59.397 58.200 0.196 0.000 0.965 410 S CB -0.142 63.143 63.200 0.142 0.000 0.798 410 S HN 0.570 nan 8.310 nan 0.000 0.488 411 A N 1.915 124.871 122.820 0.227 0.000 2.042 411 A HA -0.098 4.222 4.320 0.001 0.000 0.222 411 A C 1.829 179.358 177.584 -0.091 0.000 1.167 411 A CA 1.614 53.713 52.037 0.104 0.000 0.649 411 A CB -0.745 18.420 19.000 0.275 0.000 0.809 411 A HN 0.742 nan 8.150 nan 0.000 0.457 412 I N -6.381 114.048 120.570 -0.235 0.000 4.160 412 I HA 0.236 4.406 4.170 0.001 0.000 0.325 412 I C 1.059 177.090 176.117 -0.144 0.000 1.455 412 I CA -0.037 61.103 61.300 -0.266 0.000 1.142 412 I CB 0.125 37.806 38.000 -0.532 0.000 1.262 412 I HN -0.075 nan 8.210 nan 0.000 0.483 413 Q N 2.198 121.965 119.800 -0.054 0.000 2.437 413 Q HA 0.077 4.418 4.340 0.001 0.000 0.210 413 Q C -1.126 174.876 176.000 0.004 0.000 0.972 413 Q CA 0.677 56.482 55.803 0.003 0.000 0.903 413 Q CB -0.913 27.859 28.738 0.058 0.000 0.967 413 Q HN 0.518 nan 8.270 nan 0.000 0.486 414 P HA 0.129 nan 4.420 nan 0.000 0.226 414 P C -0.551 176.743 177.300 -0.011 0.000 1.783 414 P CA 0.059 63.158 63.100 -0.003 0.000 0.980 414 P CB -0.714 30.984 31.700 -0.003 0.000 1.967 415 I N 1.180 121.746 120.570 -0.007 0.000 2.483 415 I HA 0.005 4.175 4.170 0.001 0.000 0.291 415 I C 1.519 177.642 176.117 0.009 0.000 1.112 415 I CA -0.007 61.288 61.300 -0.008 0.000 1.350 415 I CB 0.434 38.435 38.000 0.002 0.000 1.419 415 I HN 0.096 nan 8.210 nan 0.000 0.523 416 K N 3.513 123.916 120.400 0.005 0.000 2.097 416 K HA -0.140 4.180 4.320 0.001 0.000 0.206 416 K C 0.757 177.373 176.600 0.028 0.000 1.049 416 K CA 1.109 57.404 56.287 0.013 0.000 0.933 416 K CB -0.124 32.381 32.500 0.007 0.000 0.717 416 K HN 0.481 nan 8.250 nan 0.000 0.442 417 N N 0.434 119.156 118.700 0.037 0.000 2.569 417 N HA 0.112 4.852 4.740 0.001 0.000 0.254 417 N C -2.057 173.502 175.510 0.082 0.000 1.004 417 N CA -2.243 50.845 53.050 0.064 0.000 0.904 417 N CB 1.394 39.924 38.487 0.073 0.000 1.165 417 N HN -0.212 nan 8.380 nan 0.000 0.513 418 P HA -0.100 nan 4.420 nan 0.000 0.215 418 P C 0.233 177.636 177.300 0.173 0.000 1.157 418 P CA 0.808 63.981 63.100 0.121 0.000 0.868 418 P CB 0.069 31.844 31.700 0.125 0.000 0.788 419 F N 2.515 122.501 119.950 0.059 0.000 2.509 419 F HA 0.313 4.841 4.527 0.001 0.000 0.350 419 F C 0.054 175.900 175.800 0.076 0.000 1.220 419 F CA -0.097 57.947 58.000 0.073 0.000 1.151 419 F CB -0.316 38.710 39.000 0.043 0.000 1.379 419 F HN -0.019 nan 8.300 nan 0.000 0.610 420 S N 5.208 120.783 115.700 -0.209 0.000 2.565 420 S HA 0.346 4.817 4.470 0.001 0.000 0.274 420 S C -1.326 173.250 174.600 -0.039 0.000 1.144 420 S CA -1.182 56.934 58.200 -0.141 0.000 0.849 420 S CB 0.899 64.103 63.200 0.006 0.000 1.103 420 S HN 0.551 nan 8.310 nan 0.000 0.455 421 L N 1.922 123.149 121.223 0.007 0.000 2.462 421 L HA 0.545 4.886 4.340 0.001 0.000 0.272 421 L C 0.090 177.021 176.870 0.101 0.000 1.166 421 L CA 0.025 54.931 54.840 0.110 0.000 0.880 421 L CB 0.769 42.880 42.059 0.086 0.000 1.142 421 L HN 1.056 nan 8.230 nan 0.000 0.473 422 A N 7.629 130.529 122.820 0.133 0.000 2.323 422 A HA 0.655 4.976 4.320 0.001 0.000 0.305 422 A C -0.746 176.989 177.584 0.252 0.000 1.275 422 A CA -0.461 51.688 52.037 0.186 0.000 0.804 422 A CB 0.538 19.654 19.000 0.192 0.000 1.152 422 A HN 0.688 nan 8.150 nan 0.000 0.487 423 I N 1.673 122.426 120.570 0.304 0.000 2.436 423 I HA 0.247 4.417 4.170 0.001 0.000 0.289 423 I C 0.208 176.614 176.117 0.483 0.000 1.010 423 I CA -0.513 60.987 61.300 0.333 0.000 1.098 423 I CB 2.149 40.319 38.000 0.284 0.000 1.266 423 I HN 0.775 nan 8.210 nan 0.000 0.434 424 Q N 4.681 124.761 119.800 0.467 0.000 2.271 424 Q HA -0.022 4.318 4.340 0.001 0.000 0.273 424 Q C -0.336 175.900 176.000 0.394 0.000 1.051 424 Q CA -0.137 55.949 55.803 0.472 0.000 0.901 424 Q CB 0.595 29.442 28.738 0.181 0.000 1.174 424 Q HN 0.406 nan 8.270 nan 0.000 0.385 425 D N 5.557 126.178 120.400 0.369 0.000 2.412 425 D HA 0.010 4.650 4.640 0.001 0.000 0.257 425 D C -1.862 174.515 176.300 0.127 0.000 1.217 425 D CA -1.823 52.293 54.000 0.193 0.000 0.897 425 D CB 1.342 42.236 40.800 0.157 0.000 1.132 425 D HN 0.404 nan 8.370 nan 0.000 0.493 426 P HA 0.008 nan 4.420 nan 0.000 0.222 426 P C 0.947 178.249 177.300 0.004 0.000 1.147 426 P CA 0.803 63.927 63.100 0.041 0.000 0.790 426 P CB 0.354 32.029 31.700 -0.042 0.000 0.780 427 G N -2.146 106.641 108.800 -0.022 0.000 3.126 427 G HA2 0.018 3.978 3.960 0.001 0.000 0.224 427 G HA3 0.018 3.978 3.960 0.001 0.000 0.224 427 G C -0.181 174.730 174.900 0.018 0.000 1.142 427 G CA 0.123 45.212 45.100 -0.018 0.000 0.759 427 G HN 0.207 nan 8.290 nan 0.000 0.550 428 D N 0.546 120.979 120.400 0.055 0.000 2.312 428 D HA 0.002 4.643 4.640 0.001 0.000 0.229 428 D C 0.721 177.119 176.300 0.162 0.000 1.337 428 D CA -0.265 53.790 54.000 0.091 0.000 0.964 428 D CB 0.695 41.544 40.800 0.082 0.000 1.456 428 D HN 0.359 nan 8.370 nan 0.000 0.547 429 E N 0.954 121.242 120.200 0.147 0.000 2.515 429 E HA -0.083 4.267 4.350 0.001 0.000 0.201 429 E C 1.267 178.092 176.600 0.375 0.000 1.071 429 E CA 0.430 56.935 56.400 0.175 0.000 0.880 429 E CB 0.262 29.984 29.700 0.038 0.000 0.828 429 E HN 0.187 nan 8.360 nan 0.000 0.540 430 S N 0.718 116.625 115.700 0.345 0.000 2.478 430 S HA -0.061 4.409 4.470 0.001 0.000 0.222 430 S C 0.443 175.245 174.600 0.336 0.000 1.008 430 S CA 0.393 58.813 58.200 0.367 0.000 0.928 430 S CB -0.411 62.902 63.200 0.187 0.000 0.781 430 S HN 0.582 nan 8.310 nan 0.000 0.518 431 N N 0.513 119.409 118.700 0.327 0.000 2.357 431 N HA 0.391 5.131 4.740 0.001 0.000 0.284 431 N C -1.381 174.288 175.510 0.266 0.000 1.236 431 N CA -0.999 52.130 53.050 0.132 0.000 0.774 431 N CB 0.897 39.417 38.487 0.056 0.000 1.534 431 N HN 0.166 nan 8.380 nan 0.000 0.478 432 N N 0.668 119.420 118.700 0.087 0.000 2.479 432 N HA 0.163 4.903 4.740 0.001 0.000 0.285 432 N C 0.289 175.901 175.510 0.170 0.000 1.075 432 N CA -0.741 52.456 53.050 0.244 0.000 0.967 432 N CB 0.782 39.386 38.487 0.196 0.000 1.137 432 N HN 0.680 nan 8.380 nan 0.000 0.472 433 I N -0.445 120.251 120.570 0.209 0.000 3.444 433 I HA 0.056 4.226 4.170 0.001 0.000 0.287 433 I C 0.833 177.040 176.117 0.150 0.000 1.302 433 I CA 0.256 61.649 61.300 0.155 0.000 1.368 433 I CB -1.124 36.962 38.000 0.143 0.000 1.048 433 I HN 0.470 nan 8.210 nan 0.000 0.487 434 S N 0.399 116.192 115.700 0.155 0.000 2.557 434 S HA 0.170 4.641 4.470 0.001 0.000 0.223 434 S C 1.731 176.381 174.600 0.082 0.000 0.969 434 S CA -0.291 57.979 58.200 0.117 0.000 0.927 434 S CB -0.153 63.119 63.200 0.120 0.000 0.806 434 S HN 0.365 nan 8.310 nan 0.000 0.489 435 R N 2.877 123.425 120.500 0.080 0.000 2.105 435 R HA -0.034 4.306 4.340 0.001 0.000 0.239 435 R C 2.059 178.421 176.300 0.102 0.000 1.135 435 R CA 1.882 58.023 56.100 0.069 0.000 0.967 435 R CB -1.248 29.081 30.300 0.048 0.000 0.861 435 R HN 0.408 nan 8.270 nan 0.000 0.442 436 G N -1.142 107.720 108.800 0.103 0.000 2.598 436 G HA2 -0.096 3.865 3.960 0.001 0.000 0.215 436 G HA3 -0.096 3.865 3.960 0.001 0.000 0.215 436 G C 0.152 175.093 174.900 0.069 0.000 1.131 436 G CA 0.423 45.609 45.100 0.144 0.000 0.785 436 G HN 0.305 nan 8.290 nan 0.000 0.539 437 S N 1.430 117.127 115.700 -0.006 0.000 4.139 437 S HA 0.190 4.661 4.470 0.001 0.000 0.215 437 S C 0.948 175.477 174.600 -0.118 0.000 1.390 437 S CA -0.570 57.544 58.200 -0.142 0.000 0.885 437 S CB -0.557 62.593 63.200 -0.083 0.000 1.560 437 S HN 0.481 nan 8.310 nan 0.000 0.449 438 F N 0.651 120.608 119.950 0.012 0.000 2.661 438 F HA 0.191 4.718 4.527 0.001 0.000 0.298 438 F C 1.279 177.089 175.800 0.017 0.000 1.137 438 F CA 0.104 58.114 58.000 0.018 0.000 1.454 438 F CB -0.468 38.547 39.000 0.025 0.000 1.103 438 F HN 0.420 nan 8.300 nan 0.000 0.577 439 N N 0.919 119.498 118.700 -0.202 0.000 2.346 439 N HA 0.046 4.787 4.740 0.001 0.000 0.225 439 N C 1.533 176.998 175.510 -0.075 0.000 1.144 439 N CA -0.131 52.869 53.050 -0.082 0.000 0.837 439 N CB -0.076 38.294 38.487 -0.194 0.000 1.069 439 N HN 0.296 nan 8.380 nan 0.000 0.487 440 I N 1.190 121.725 120.570 -0.058 0.000 2.454 440 I HA -0.231 3.940 4.170 0.001 0.000 0.254 440 I C 2.034 178.114 176.117 -0.061 0.000 1.156 440 I CA 1.300 62.519 61.300 -0.135 0.000 1.433 440 I CB 0.000 37.864 38.000 -0.228 0.000 1.082 440 I HN 0.154 nan 8.210 nan 0.000 0.432 441 R N 0.178 120.768 120.500 0.149 0.000 2.073 441 R HA -0.161 4.179 4.340 0.001 0.000 0.234 441 R C 1.761 178.082 176.300 0.035 0.000 1.134 441 R CA 1.840 58.076 56.100 0.226 0.000 0.952 441 R CB -0.707 29.676 30.300 0.138 0.000 0.850 441 R HN 0.362 nan 8.270 nan 0.000 0.433 442 D N 0.466 120.857 120.400 -0.016 0.000 2.224 442 D HA -0.028 4.612 4.640 0.001 0.000 0.205 442 D C 1.851 178.077 176.300 -0.123 0.000 0.965 442 D CA 0.730 54.695 54.000 -0.058 0.000 0.852 442 D CB -0.040 40.726 40.800 -0.057 0.000 0.947 442 D HN 0.189 nan 8.370 nan 0.000 0.494 443 I N 0.681 121.143 120.570 -0.179 0.000 2.179 443 I HA -0.265 3.905 4.170 0.001 0.000 0.242 443 I C 2.378 178.255 176.117 -0.400 0.000 1.088 443 I CA 1.080 62.179 61.300 -0.336 0.000 1.357 443 I CB -0.162 37.639 38.000 -0.331 0.000 1.051 443 I HN -0.049 nan 8.210 nan 0.000 0.409 444 K N 1.458 121.725 120.400 -0.222 0.000 2.057 444 K HA -0.241 4.080 4.320 0.001 0.000 0.207 444 K C 2.147 178.759 176.600 0.019 0.000 1.049 444 K CA 1.635 57.889 56.287 -0.056 0.000 0.931 444 K CB 0.021 32.488 32.500 -0.055 0.000 0.714 444 K HN 0.036 nan 8.250 nan 0.000 0.440 445 K N 0.218 120.610 120.400 -0.013 0.000 2.063 445 K HA -0.140 4.181 4.320 0.001 0.000 0.208 445 K C 1.963 178.582 176.600 0.031 0.000 1.048 445 K CA 1.597 57.891 56.287 0.011 0.000 0.928 445 K CB -0.223 32.272 32.500 -0.008 0.000 0.713 445 K HN 0.312 nan 8.250 nan 0.000 0.442 446 A N 0.098 122.911 122.820 -0.013 0.000 1.873 446 A HA -0.111 4.209 4.320 0.001 0.000 0.215 446 A C 1.882 179.594 177.584 0.213 0.000 1.186 446 A CA 1.189 53.281 52.037 0.092 0.000 0.616 446 A CB -0.674 18.334 19.000 0.013 0.000 0.823 446 A HN 0.198 nan 8.150 nan 0.000 0.442 447 F N 0.468 120.516 119.950 0.164 0.000 2.126 447 F HA -0.158 4.370 4.527 0.001 0.000 0.299 447 F C 2.843 178.624 175.800 -0.033 0.000 1.096 447 F CA 0.506 58.529 58.000 0.039 0.000 1.255 447 F CB -1.195 37.954 39.000 0.249 0.000 0.997 447 F HN 0.275 nan 8.300 nan 0.000 0.479 448 A N 0.289 123.246 122.820 0.229 0.000 1.902 448 A HA -0.067 4.254 4.320 0.001 0.000 0.217 448 A C 2.653 180.317 177.584 0.133 0.000 1.181 448 A CA 1.818 53.943 52.037 0.146 0.000 0.623 448 A CB -1.584 17.470 19.000 0.091 0.000 0.818 448 A HN 0.402 nan 8.150 nan 0.000 0.443 449 G N -0.396 108.459 108.800 0.091 0.000 2.469 449 G HA2 -0.082 3.879 3.960 0.001 0.000 0.219 449 G HA3 -0.082 3.879 3.960 0.001 0.000 0.219 449 G C 1.754 176.642 174.900 -0.021 0.000 1.150 449 G CA 1.726 46.866 45.100 0.066 0.000 0.763 449 G HN 0.838 nan 8.290 nan 0.000 0.561 450 A N 0.407 123.096 122.820 -0.218 0.000 1.877 450 A HA 0.075 4.396 4.320 0.001 0.000 0.216 450 A C 2.188 179.552 177.584 -0.367 0.000 1.186 450 A CA 1.602 53.257 52.037 -0.636 0.000 0.620 450 A CB -0.633 17.192 19.000 -1.959 0.000 0.822 450 A HN 0.442 nan 8.150 nan 0.000 0.443 451 F N 1.383 121.159 119.950 -0.290 0.000 2.065 451 F HA -0.285 4.242 4.527 0.001 0.000 0.298 451 F C 1.837 177.586 175.800 -0.084 0.000 1.112 451 F CA 2.428 60.380 58.000 -0.080 0.000 1.212 451 F CB -0.273 38.737 39.000 0.017 0.000 0.975 451 F HN 0.261 nan 8.300 nan 0.000 0.476 452 D N 0.689 121.209 120.400 0.200 0.000 2.104 452 D HA -0.209 4.431 4.640 0.001 0.000 0.194 452 D C 2.367 178.621 176.300 -0.077 0.000 0.994 452 D CA 1.843 55.900 54.000 0.096 0.000 0.830 452 D CB -0.630 40.251 40.800 0.134 0.000 0.959 452 D HN 0.343 nan 8.370 nan 0.000 0.452 453 L N -0.012 121.155 121.223 -0.093 0.000 1.994 453 L HA -0.141 4.199 4.340 0.001 0.000 0.208 453 L C 2.558 179.310 176.870 -0.197 0.000 1.071 453 L CA 0.766 55.536 54.840 -0.116 0.000 0.745 453 L CB -0.375 41.629 42.059 -0.092 0.000 0.892 453 L HN 0.056 nan 8.230 nan 0.000 0.431 454 L N -0.666 120.401 121.223 -0.260 0.000 1.994 454 L HA -0.222 4.118 4.340 0.001 0.000 0.208 454 L C 2.888 179.506 176.870 -0.420 0.000 1.071 454 L CA 2.048 56.703 54.840 -0.308 0.000 0.745 454 L CB -1.154 40.740 42.059 -0.275 0.000 0.892 454 L HN 0.489 nan 8.230 nan 0.000 0.431 455 T N -3.104 111.109 114.554 -0.568 0.000 2.746 455 T HA -0.148 4.203 4.350 0.001 0.000 0.267 455 T C 1.779 176.017 174.700 -0.769 0.000 1.039 455 T CA 1.382 63.014 62.100 -0.780 0.000 1.142 455 T CB -0.437 67.895 68.868 -0.894 0.000 0.866 455 T HN 0.185 nan 8.240 nan 0.000 0.444 456 N N 1.404 119.897 118.700 -0.346 0.000 2.104 456 N HA -0.070 4.671 4.740 0.001 0.000 0.190 456 N C 2.059 177.499 175.510 -0.117 0.000 1.024 456 N CA 1.370 54.375 53.050 -0.074 0.000 0.853 456 N CB -0.532 37.956 38.487 0.002 0.000 1.008 456 N HN 0.366 nan 8.380 nan 0.000 0.424 457 R N 1.076 121.457 120.500 -0.198 0.000 2.083 457 R HA 0.008 4.348 4.340 0.001 0.000 0.237 457 R C 2.270 178.435 176.300 -0.226 0.000 1.137 457 R CA 1.422 57.407 56.100 -0.192 0.000 0.951 457 R CB -1.146 29.016 30.300 -0.229 0.000 0.851 457 R HN 0.246 nan 8.270 nan 0.000 0.434 458 C N -0.208 118.884 119.300 -0.347 0.000 2.413 458 C HA -0.086 4.375 4.460 0.001 0.000 0.276 458 C C 2.454 177.342 174.990 -0.171 0.000 1.236 458 C CA 1.006 59.824 59.018 -0.333 0.000 1.735 458 C CB -1.286 26.174 27.740 -0.466 0.000 2.031 458 C HN 0.506 nan 8.230 nan 0.000 0.474 459 F N 0.766 120.670 119.950 -0.078 0.000 2.069 459 F HA -0.208 4.319 4.527 0.001 0.000 0.298 459 F C 2.592 178.388 175.800 -0.008 0.000 1.113 459 F CA 1.745 59.727 58.000 -0.030 0.000 1.214 459 F CB -0.642 38.335 39.000 -0.039 0.000 0.978 459 F HN 0.311 nan 8.300 nan 0.000 0.474 460 E N 0.923 121.208 120.200 0.142 0.000 2.130 460 E HA -0.228 4.122 4.350 0.001 0.000 0.196 460 E C 2.042 178.657 176.600 0.025 0.000 0.998 460 E CA 1.291 57.728 56.400 0.063 0.000 0.806 460 E CB -0.132 29.576 29.700 0.014 0.000 0.738 460 E HN 0.466 nan 8.360 nan 0.000 0.459 461 L N -1.059 120.163 121.223 -0.002 0.000 2.168 461 L HA -0.032 4.308 4.340 0.001 0.000 0.203 461 L C 2.434 179.305 176.870 0.000 0.000 1.078 461 L CA 0.853 55.679 54.840 -0.023 0.000 0.780 461 L CB -0.368 41.642 42.059 -0.081 0.000 0.939 461 L HN 0.190 nan 8.230 nan 0.000 0.451 462 H N 0.175 119.227 119.070 -0.031 0.000 2.568 462 H HA -0.081 4.475 4.556 0.001 0.000 0.281 462 H C 1.391 176.712 175.328 -0.012 0.000 1.028 462 H CA 1.005 57.044 56.048 -0.015 0.000 1.199 462 H CB 0.247 30.030 29.762 0.036 0.000 1.352 462 H HN 0.301 nan 8.280 nan 0.000 0.605 463 S N -1.475 114.230 115.700 0.009 0.000 2.843 463 S HA 0.633 5.103 4.470 0.001 0.000 0.249 463 S C 0.161 174.739 174.600 -0.037 0.000 1.047 463 S CA -0.238 57.953 58.200 -0.015 0.000 1.042 463 S CB 0.463 63.695 63.200 0.054 0.000 0.936 463 S HN 0.414 nan 8.310 nan 0.000 0.531 464 A N 0.943 123.715 122.820 -0.080 0.000 2.430 464 A HA 0.812 5.133 4.320 0.001 0.000 0.300 464 A C 0.068 177.595 177.584 -0.094 0.000 1.124 464 A CA -0.692 51.309 52.037 -0.060 0.000 0.766 464 A CB 0.695 19.673 19.000 -0.037 0.000 1.328 464 A HN 0.251 nan 8.150 nan 0.000 0.424 465 T N 1.398 115.940 114.554 -0.021 0.000 2.940 465 T HA 0.184 4.534 4.350 0.001 0.000 0.309 465 T C 0.803 175.527 174.700 0.040 0.000 1.056 465 T CA 0.537 62.663 62.100 0.043 0.000 1.137 465 T CB -0.204 68.709 68.868 0.076 0.000 0.976 465 T HN 0.387 nan 8.240 nan 0.000 0.547 466 F N 1.300 121.269 119.950 0.031 0.000 2.236 466 F HA -0.120 4.407 4.527 0.001 0.000 0.302 466 F C 2.358 178.185 175.800 0.046 0.000 1.073 466 F CA 1.269 59.295 58.000 0.043 0.000 1.336 466 F CB -0.397 38.619 39.000 0.027 0.000 1.040 466 F HN 0.542 nan 8.300 nan 0.000 0.507 467 K N -0.231 120.289 120.400 0.200 0.000 2.211 467 K HA -0.147 4.173 4.320 0.001 0.000 0.203 467 K C 1.320 177.975 176.600 0.091 0.000 1.050 467 K CA 1.353 57.713 56.287 0.122 0.000 0.945 467 K CB -0.193 32.361 32.500 0.090 0.000 0.732 467 K HN 0.284 nan 8.250 nan 0.000 0.451 468 D N 0.097 120.542 120.400 0.075 0.000 2.348 468 D HA -0.020 4.621 4.640 0.001 0.000 0.211 468 D C 1.587 177.927 176.300 0.067 0.000 0.998 468 D CA 0.572 54.605 54.000 0.055 0.000 0.873 468 D CB 0.334 41.153 40.800 0.033 0.000 0.925 468 D HN 0.211 nan 8.370 nan 0.000 0.524 469 R N 0.143 120.695 120.500 0.087 0.000 2.140 469 R HA 0.080 4.420 4.340 0.001 0.000 0.213 469 R C 0.717 177.134 176.300 0.197 0.000 1.059 469 R CA -0.416 55.771 56.100 0.145 0.000 1.000 469 R CB -0.075 30.308 30.300 0.139 0.000 0.910 469 R HN -0.023 nan 8.270 nan 0.000 0.455 470 L N 1.927 123.239 121.223 0.149 0.000 2.720 470 L HA -0.065 4.275 4.340 0.001 0.000 0.289 470 L C 0.956 177.899 176.870 0.121 0.000 1.232 470 L CA 1.606 56.518 54.840 0.120 0.000 0.915 470 L CB -0.022 42.088 42.059 0.084 0.000 1.184 470 L HN 0.596 nan 8.230 nan 0.000 0.491 471 G N 2.367 111.239 108.800 0.121 0.000 2.225 471 G HA2 -0.273 3.687 3.960 0.001 0.000 0.267 471 G HA3 -0.273 3.687 3.960 0.001 0.000 0.267 471 G C 0.461 175.465 174.900 0.173 0.000 1.024 471 G CA 0.462 45.632 45.100 0.117 0.000 0.784 471 G HN 0.578 nan 8.290 nan 0.000 0.507 472 K N -0.042 120.522 120.400 0.272 0.000 2.106 472 K HA 0.759 5.080 4.320 0.001 0.000 0.246 472 K C 0.109 176.807 176.600 0.164 0.000 0.987 472 K CA -0.562 55.842 56.287 0.195 0.000 0.904 472 K CB 1.644 34.222 32.500 0.129 0.000 1.071 472 K HN 0.256 nan 8.250 nan 0.000 0.453 473 S N 1.046 116.681 115.700 -0.107 0.000 2.594 473 S HA 0.423 4.894 4.470 0.001 0.000 0.296 473 S C 1.027 175.363 174.600 -0.440 0.000 1.124 473 S CA -0.701 57.327 58.200 -0.287 0.000 1.011 473 S CB 0.456 63.374 63.200 -0.470 0.000 1.016 473 S HN 0.520 nan 8.310 nan 0.000 0.485 474 I N 4.333 124.572 120.570 -0.552 0.000 2.235 474 I HA -0.068 4.103 4.170 0.001 0.000 0.241 474 I C 1.913 177.854 176.117 -0.293 0.000 1.085 474 I CA 0.896 61.912 61.300 -0.473 0.000 1.378 474 I CB -0.147 37.526 38.000 -0.544 0.000 1.076 474 I HN 0.626 nan 8.210 nan 0.000 0.415 475 L N 0.615 121.720 121.223 -0.197 0.000 2.083 475 L HA -0.117 4.223 4.340 0.001 0.000 0.209 475 L C 2.706 179.500 176.870 -0.127 0.000 1.083 475 L CA 1.372 56.129 54.840 -0.138 0.000 0.752 475 L CB -1.236 40.754 42.059 -0.116 0.000 0.899 475 L HN 0.342 nan 8.230 nan 0.000 0.433 476 G N 0.327 108.980 108.800 -0.245 0.000 2.556 476 G HA2 -0.391 3.569 3.960 0.001 0.000 0.220 476 G HA3 -0.391 3.569 3.960 0.001 0.000 0.220 476 G C 1.444 176.259 174.900 -0.142 0.000 1.156 476 G CA 1.362 46.151 45.100 -0.518 0.000 0.766 476 G HN 0.373 nan 8.290 nan 0.000 0.583 477 N N -0.105 118.521 118.700 -0.123 0.000 2.422 477 N HA 0.014 4.754 4.740 0.001 0.000 0.181 477 N C 2.160 177.695 175.510 0.041 0.000 1.080 477 N CA 0.650 53.716 53.050 0.026 0.000 0.893 477 N CB 0.294 38.789 38.487 0.013 0.000 0.973 477 N HN 0.245 nan 8.380 nan 0.000 0.456 478 V N 2.309 122.226 119.914 0.005 0.000 2.283 478 V HA 0.008 4.129 4.120 0.001 0.000 0.239 478 V C 1.716 177.928 176.094 0.196 0.000 1.035 478 V CA 0.828 63.161 62.300 0.056 0.000 1.018 478 V CB -0.415 31.370 31.823 -0.064 0.000 0.658 478 V HN 0.240 nan 8.190 nan 0.000 0.459 479 I N -1.586 119.057 120.570 0.122 0.000 3.060 479 I HA 0.259 4.429 4.170 0.001 0.000 0.285 479 I C 1.244 177.461 176.117 0.168 0.000 1.190 479 I CA -0.192 61.184 61.300 0.127 0.000 1.363 479 I CB 0.422 38.359 38.000 -0.105 0.000 1.396 479 I HN -0.050 nan 8.210 nan 0.000 0.607 480 K N 2.053 122.576 120.400 0.206 0.000 2.409 480 K HA 0.342 4.662 4.320 0.001 0.000 0.237 480 K C -0.526 176.345 176.600 0.452 0.000 1.083 480 K CA 0.178 56.624 56.287 0.265 0.000 0.914 480 K CB -0.518 32.076 32.500 0.156 0.000 1.300 480 K HN 0.833 nan 8.250 nan 0.000 0.454 481 Y N 0.000 120.449 120.300 0.248 0.000 2.660 481 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 481 Y CA 0.000 58.291 58.100 0.319 0.000 1.940 481 Y CB 0.000 38.745 38.460 0.475 0.000 1.050 481 Y HN 0.000 nan 8.280 nan 0.000 0.758