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 2j7y_1_A DATA FIRST_RESID 217 DATA SEQUENCE TLSPEQLVLT LLEAEPPNVL VSXXXXXFTE ASMMMSLTKL ADKELVHMIG DATA SEQUENCE WAKKIPGFVE LSLLDQVRLL ESCWMEVLMV GLMWRSIDHP GKLIFAPDLV DATA SEQUENCE LDRDEGKCVE GILEIFDMLL ATTSRFRELK LQHKEYLCVK AMILLNSSMY DATA SEQUENCE PLXXXXXXAE SSRKLTHLLN AVTDALVWVI AKSGISSQQQ SVRLANLLML DATA SEQUENCE LSHVRHISNK GMEHLLSMKC KNVVPVYDLL LEMLNAH 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 217 T HA 0.000 nan 4.350 nan 0.000 0.228 217 T C 0.000 174.654 174.700 -0.077 0.000 1.109 217 T CA 0.000 62.052 62.100 -0.081 0.000 1.349 217 T CB 0.000 68.819 68.868 -0.081 0.000 0.612 218 L N 2.606 123.780 121.223 -0.081 0.000 2.453 218 L HA 0.577 4.917 4.340 0.000 0.000 0.261 218 L C 1.475 178.270 176.870 -0.124 0.000 1.179 218 L CA -0.834 53.950 54.840 -0.094 0.000 0.813 218 L CB 0.982 42.986 42.059 -0.092 0.000 1.110 218 L HN 1.028 nan 8.230 nan 0.000 0.466 219 S N 1.297 116.907 115.700 -0.150 0.000 2.589 219 S HA 0.195 4.665 4.470 0.000 0.000 0.265 219 S C -1.668 172.736 174.600 -0.326 0.000 1.342 219 S CA -1.001 57.064 58.200 -0.225 0.000 1.005 219 S CB 0.653 63.719 63.200 -0.223 0.000 0.909 219 S HN 0.510 nan 8.310 nan 0.000 0.555 220 P HA -0.169 nan 4.420 nan 0.000 0.216 220 P C 1.408 178.255 177.300 -0.754 0.000 1.153 220 P CA 1.383 64.070 63.100 -0.689 0.000 0.848 220 P CB -0.151 30.861 31.700 -1.147 0.000 0.787 221 E N 1.008 120.661 120.200 -0.911 0.000 2.085 221 E HA -0.226 4.124 4.350 0.000 0.000 0.194 221 E C 2.061 178.542 176.600 -0.198 0.000 0.994 221 E CA 1.203 57.334 56.400 -0.448 0.000 0.801 221 E CB -1.135 28.450 29.700 -0.192 0.000 0.743 221 E HN 0.382 nan 8.360 nan 0.000 0.453 222 Q N 0.627 120.310 119.800 -0.195 0.000 2.084 222 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 222 Q C 2.501 178.442 176.000 -0.097 0.000 0.978 222 Q CA 1.324 57.059 55.803 -0.114 0.000 0.844 222 Q CB -0.198 28.477 28.738 -0.106 0.000 0.898 222 Q HN 0.278 nan 8.270 nan 0.000 0.426 223 L N 0.033 121.180 121.223 -0.128 0.000 2.017 223 L HA -0.172 4.168 4.340 0.000 0.000 0.208 223 L C 2.128 178.966 176.870 -0.052 0.000 1.073 223 L CA 0.988 55.775 54.840 -0.089 0.000 0.745 223 L CB -0.145 41.855 42.059 -0.098 0.000 0.894 223 L HN 0.018 nan 8.230 nan 0.000 0.432 224 V N 0.101 119.989 119.914 -0.044 0.000 2.343 224 V HA -0.317 3.804 4.120 0.000 0.000 0.247 224 V C 2.474 178.586 176.094 0.030 0.000 1.051 224 V CA 2.013 64.327 62.300 0.023 0.000 1.036 224 V CB -0.549 31.338 31.823 0.106 0.000 0.654 224 V HN 0.428 nan 8.190 nan 0.000 0.451 225 L N -0.302 120.931 121.223 0.016 0.000 2.131 225 L HA -0.171 4.169 4.340 0.000 0.000 0.210 225 L C 2.602 179.480 176.870 0.014 0.000 1.092 225 L CA 1.799 56.652 54.840 0.023 0.000 0.759 225 L CB -0.882 41.185 42.059 0.013 0.000 0.903 225 L HN 0.379 nan 8.230 nan 0.000 0.435 226 T N 0.211 114.761 114.554 -0.006 0.000 2.746 226 T HA -0.138 4.212 4.350 0.000 0.000 0.267 226 T C 1.960 176.659 174.700 -0.001 0.000 1.039 226 T CA 1.105 63.198 62.100 -0.013 0.000 1.142 226 T CB -0.184 68.663 68.868 -0.035 0.000 0.866 226 T HN 0.209 nan 8.240 nan 0.000 0.444 227 L N 0.431 121.658 121.223 0.005 0.000 2.046 227 L HA -0.053 4.287 4.340 0.000 0.000 0.208 227 L C 2.476 179.399 176.870 0.087 0.000 1.077 227 L CA 0.745 55.607 54.840 0.038 0.000 0.747 227 L CB -0.673 41.403 42.059 0.029 0.000 0.896 227 L HN 0.224 nan 8.230 nan 0.000 0.432 228 L N 0.423 121.690 121.223 0.073 0.000 2.012 228 L HA -0.229 4.111 4.340 0.000 0.000 0.210 228 L C 2.380 179.306 176.870 0.093 0.000 1.073 228 L CA 1.909 56.804 54.840 0.092 0.000 0.748 228 L CB -0.531 41.575 42.059 0.079 0.000 0.891 228 L HN 0.143 nan 8.230 nan 0.000 0.431 229 E N -0.476 119.764 120.200 0.067 0.000 2.347 229 E HA 0.001 4.351 4.350 0.000 0.000 0.196 229 E C 1.965 178.611 176.600 0.077 0.000 1.008 229 E CA 0.896 57.332 56.400 0.060 0.000 0.852 229 E CB -0.203 29.518 29.700 0.037 0.000 0.783 229 E HN 0.577 nan 8.360 nan 0.000 0.505 230 A N 0.431 123.309 122.820 0.098 0.000 2.168 230 A HA -0.043 4.277 4.320 0.000 0.000 0.215 230 A C 0.708 178.479 177.584 0.310 0.000 1.152 230 A CA 0.180 52.305 52.037 0.146 0.000 0.716 230 A CB -0.229 18.798 19.000 0.044 0.000 0.794 230 A HN 0.050 nan 8.150 nan 0.000 0.465 231 E N 1.495 121.836 120.200 0.236 0.000 2.502 231 E HA 0.099 4.449 4.350 0.000 0.000 0.261 231 E C -2.160 174.509 176.600 0.115 0.000 0.974 231 E CA -1.051 55.456 56.400 0.179 0.000 0.936 231 E CB 0.308 30.081 29.700 0.123 0.000 0.926 231 E HN 0.360 nan 8.360 nan 0.000 0.459 232 P HA 0.242 nan 4.420 nan 0.000 0.274 232 P C -2.485 174.754 177.300 -0.101 0.000 1.237 232 P CA -1.330 61.765 63.100 -0.010 0.000 0.793 232 P CB -0.383 31.308 31.700 -0.016 0.000 0.977 233 P HA 0.135 nan 4.420 nan 0.000 0.269 233 P C -0.116 177.054 177.300 -0.218 0.000 1.215 233 P CA 0.119 63.057 63.100 -0.270 0.000 0.780 233 P CB 0.227 31.651 31.700 -0.460 0.000 0.898 234 N N 0.019 118.660 118.700 -0.098 0.000 2.483 234 N HA 0.331 5.071 4.740 0.000 0.000 0.269 234 N C -0.415 175.094 175.510 -0.000 0.000 1.209 234 N CA -0.315 52.717 53.050 -0.031 0.000 0.969 234 N CB 0.753 39.237 38.487 -0.004 0.000 1.173 234 N HN 0.231 nan 8.380 nan 0.000 0.475 235 V N -1.400 118.547 119.914 0.055 0.000 2.864 235 V HA 0.674 4.794 4.120 0.000 0.000 0.314 235 V C -0.513 175.626 176.094 0.075 0.000 1.073 235 V CA -0.923 61.433 62.300 0.094 0.000 0.956 235 V CB 1.789 33.702 31.823 0.150 0.000 1.023 235 V HN 0.383 nan 8.190 nan 0.000 0.435 236 L N 2.848 124.114 121.223 0.072 0.000 2.362 236 L HA 0.715 5.055 4.340 0.000 0.000 0.271 236 L C 1.165 178.074 176.870 0.066 0.000 1.002 236 L CA -0.214 54.663 54.840 0.061 0.000 0.818 236 L CB 1.740 43.827 42.059 0.046 0.000 1.298 236 L HN 0.757 nan 8.230 nan 0.000 0.420 237 V N 1.512 121.467 119.914 0.068 0.000 2.256 237 V HA 0.139 4.259 4.120 0.000 0.000 0.240 237 V C 0.895 177.021 176.094 0.054 0.000 1.036 237 V CA 1.990 64.331 62.300 0.068 0.000 1.008 237 V CB 0.261 32.132 31.823 0.081 0.000 0.648 237 V HN 0.767 nan 8.190 nan 0.000 0.453 245 T N -2.381 112.317 114.554 0.240 0.000 2.919 245 T HA 0.401 4.752 4.350 0.000 0.000 0.282 245 T C 0.881 175.645 174.700 0.105 0.000 1.020 245 T CA -0.296 61.883 62.100 0.132 0.000 0.994 245 T CB 1.861 70.779 68.868 0.084 0.000 1.180 245 T HN 0.784 nan 8.240 nan 0.000 0.566 246 E N 0.167 120.395 120.200 0.048 0.000 2.058 246 E HA -0.155 4.195 4.350 0.000 0.000 0.194 246 E C 2.280 178.892 176.600 0.019 0.000 0.997 246 E CA 1.377 57.784 56.400 0.013 0.000 0.801 246 E CB -0.593 29.107 29.700 -0.001 0.000 0.746 246 E HN 0.744 nan 8.360 nan 0.000 0.450 247 A N 0.784 123.625 122.820 0.034 0.000 1.877 247 A HA -0.226 4.095 4.320 0.000 0.000 0.216 247 A C 2.374 179.998 177.584 0.065 0.000 1.186 247 A CA 2.381 54.440 52.037 0.036 0.000 0.620 247 A CB -0.905 18.116 19.000 0.035 0.000 0.822 247 A HN 0.466 nan 8.150 nan 0.000 0.443 248 S N -0.899 114.870 115.700 0.115 0.000 2.406 248 S HA -0.146 4.324 4.470 0.000 0.000 0.228 248 S C 2.084 176.840 174.600 0.260 0.000 1.020 248 S CA 1.559 59.869 58.200 0.182 0.000 0.965 248 S CB -0.523 62.797 63.200 0.199 0.000 0.798 248 S HN 0.542 nan 8.310 nan 0.000 0.488 249 M N 0.523 120.231 119.600 0.180 0.000 2.099 249 M HA 0.003 4.483 4.480 0.000 0.000 0.262 249 M C 2.041 178.278 176.300 -0.105 0.000 1.067 249 M CA 1.565 56.762 55.300 -0.173 0.000 1.124 249 M CB -0.223 32.099 32.600 -0.463 0.000 1.353 249 M HN 0.236 nan 8.290 nan 0.000 0.410 250 M N -0.410 119.163 119.600 -0.045 0.000 2.229 250 M HA -0.187 4.293 4.480 0.000 0.000 0.264 250 M C 2.275 178.576 176.300 0.002 0.000 1.063 250 M CA 1.623 56.908 55.300 -0.025 0.000 1.114 250 M CB -1.189 31.405 32.600 -0.010 0.000 1.387 250 M HN 0.518 nan 8.290 nan 0.000 0.420 251 M N -0.216 119.403 119.600 0.032 0.000 2.086 251 M HA -0.200 4.281 4.480 0.000 0.000 0.261 251 M C 2.204 178.538 176.300 0.056 0.000 1.067 251 M CA 1.704 57.036 55.300 0.052 0.000 1.116 251 M CB 0.006 32.650 32.600 0.072 0.000 1.348 251 M HN 0.151 nan 8.290 nan 0.000 0.407 252 S N 0.890 116.634 115.700 0.073 0.000 2.359 252 S HA -0.149 4.321 4.470 0.000 0.000 0.224 252 S C 1.745 176.348 174.600 0.005 0.000 1.035 252 S CA 1.417 59.659 58.200 0.071 0.000 1.018 252 S CB -0.511 62.780 63.200 0.150 0.000 0.876 252 S HN 0.477 nan 8.310 nan 0.000 0.448 253 L N 1.137 122.323 121.223 -0.061 0.000 2.056 253 L HA -0.102 4.239 4.340 0.000 0.000 0.207 253 L C 2.971 179.839 176.870 -0.004 0.000 1.078 253 L CA 1.559 56.334 54.840 -0.109 0.000 0.749 253 L CB -1.158 40.786 42.059 -0.191 0.000 0.901 253 L HN 0.486 nan 8.230 nan 0.000 0.433 254 T N -2.912 111.653 114.554 0.019 0.000 2.777 254 T HA -0.175 4.175 4.350 0.000 0.000 0.266 254 T C 1.859 176.590 174.700 0.051 0.000 1.040 254 T CA 0.848 62.974 62.100 0.043 0.000 1.141 254 T CB -0.198 68.687 68.868 0.027 0.000 0.868 254 T HN 0.195 nan 8.240 nan 0.000 0.444 255 K N 0.464 120.896 120.400 0.054 0.000 2.063 255 K HA 0.010 4.330 4.320 0.000 0.000 0.208 255 K C 2.195 178.830 176.600 0.058 0.000 1.048 255 K CA 1.241 57.563 56.287 0.060 0.000 0.928 255 K CB -0.452 32.086 32.500 0.063 0.000 0.713 255 K HN 0.201 nan 8.250 nan 0.000 0.442 256 L N 1.144 122.404 121.223 0.061 0.000 1.989 256 L HA -0.171 4.169 4.340 0.000 0.000 0.211 256 L C 2.202 179.129 176.870 0.095 0.000 1.071 256 L CA 2.016 56.904 54.840 0.081 0.000 0.749 256 L CB -0.835 41.275 42.059 0.085 0.000 0.890 256 L HN 0.139 nan 8.230 nan 0.000 0.431 257 A N -0.877 122.004 122.820 0.102 0.000 1.908 257 A HA -0.304 4.016 4.320 0.000 0.000 0.218 257 A C 2.113 179.734 177.584 0.060 0.000 1.181 257 A CA 1.999 54.112 52.037 0.127 0.000 0.627 257 A CB -1.130 17.977 19.000 0.178 0.000 0.818 257 A HN 0.605 nan 8.150 nan 0.000 0.445 258 D N -0.766 119.649 120.400 0.025 0.000 2.117 258 D HA -0.149 4.491 4.640 0.000 0.000 0.197 258 D C 1.981 178.267 176.300 -0.024 0.000 0.987 258 D CA 1.673 55.661 54.000 -0.019 0.000 0.829 258 D CB -0.060 40.740 40.800 -0.001 0.000 0.961 258 D HN 0.473 nan 8.370 nan 0.000 0.460 259 K N 0.014 120.417 120.400 0.005 0.000 2.026 259 K HA -0.122 4.198 4.320 0.000 0.000 0.208 259 K C 2.220 178.817 176.600 -0.004 0.000 1.048 259 K CA 1.234 57.513 56.287 -0.013 0.000 0.929 259 K CB -0.085 32.443 32.500 0.046 0.000 0.713 259 K HN 0.288 nan 8.250 nan 0.000 0.439 260 E N 0.860 121.107 120.200 0.078 0.000 2.110 260 E HA -0.170 4.180 4.350 0.000 0.000 0.193 260 E C 2.081 178.731 176.600 0.083 0.000 0.988 260 E CA 0.798 57.272 56.400 0.123 0.000 0.804 260 E CB -0.078 29.698 29.700 0.126 0.000 0.745 260 E HN 0.236 nan 8.360 nan 0.000 0.458 261 L N 0.489 121.731 121.223 0.032 0.000 2.046 261 L HA -0.188 4.152 4.340 0.000 0.000 0.208 261 L C 2.458 179.318 176.870 -0.016 0.000 1.077 261 L CA 0.699 55.540 54.840 0.002 0.000 0.747 261 L CB -0.310 41.688 42.059 -0.101 0.000 0.896 261 L HN 0.048 nan 8.230 nan 0.000 0.432 262 V N -0.780 119.084 119.914 -0.084 0.000 2.287 262 V HA -0.332 3.788 4.120 0.000 0.000 0.248 262 V C 2.496 178.542 176.094 -0.080 0.000 1.053 262 V CA 1.775 63.997 62.300 -0.130 0.000 1.027 262 V CB -0.796 30.880 31.823 -0.245 0.000 0.646 262 V HN 0.473 nan 8.190 nan 0.000 0.447 263 H N -1.243 117.858 119.070 0.052 0.000 2.423 263 H HA -0.055 4.501 4.556 0.000 0.000 0.297 263 H C 2.167 177.563 175.328 0.113 0.000 1.075 263 H CA 1.704 57.794 56.048 0.070 0.000 1.342 263 H CB -0.286 29.508 29.762 0.053 0.000 1.395 263 H HN 0.378 nan 8.280 nan 0.000 0.530 264 M N 0.322 120.047 119.600 0.207 0.000 2.108 264 M HA -0.157 4.323 4.480 0.000 0.000 0.261 264 M C 1.579 178.053 176.300 0.290 0.000 1.066 264 M CA 1.311 56.756 55.300 0.243 0.000 1.107 264 M CB 0.090 32.797 32.600 0.177 0.000 1.356 264 M HN 0.055 nan 8.290 nan 0.000 0.406 265 I N 0.235 120.904 120.570 0.165 0.000 2.226 265 I HA -0.156 4.014 4.170 0.000 0.000 0.245 265 I C 2.662 178.834 176.117 0.091 0.000 1.100 265 I CA 1.617 62.982 61.300 0.108 0.000 1.374 265 I CB -2.515 35.531 38.000 0.076 0.000 1.057 265 I HN 0.369 nan 8.210 nan 0.000 0.413 266 G N -0.131 108.748 108.800 0.132 0.000 2.440 266 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 266 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 266 G C 1.596 176.569 174.900 0.121 0.000 1.154 266 G CA 0.740 45.914 45.100 0.124 0.000 0.767 266 G HN 0.508 nan 8.290 nan 0.000 0.552 267 W N 1.896 123.184 121.300 -0.020 0.000 2.333 267 W HA 0.021 4.681 4.660 0.000 0.000 0.316 267 W C 2.690 179.119 176.519 -0.151 0.000 1.215 267 W CA 2.431 59.739 57.345 -0.061 0.000 1.278 267 W CB -0.445 28.988 29.460 -0.046 0.000 1.154 267 W HN 0.253 nan 8.180 nan 0.000 0.486 268 A N 0.799 123.353 122.820 -0.444 0.000 1.917 268 A HA -0.267 4.053 4.320 0.000 0.000 0.219 268 A C 1.945 179.019 177.584 -0.851 0.000 1.182 268 A CA 2.257 53.638 52.037 -1.092 0.000 0.633 268 A CB -0.883 17.470 19.000 -1.079 0.000 0.819 268 A HN 0.443 nan 8.150 nan 0.000 0.448 269 K N -0.346 119.845 120.400 -0.348 0.000 2.280 269 K HA -0.107 4.213 4.320 0.000 0.000 0.202 269 K C 1.533 178.081 176.600 -0.087 0.000 1.047 269 K CA 1.403 57.653 56.287 -0.061 0.000 0.942 269 K CB -0.089 32.429 32.500 0.031 0.000 0.739 269 K HN 0.468 nan 8.250 nan 0.000 0.457 270 K N 0.278 120.564 120.400 -0.190 0.000 2.393 270 K HA 0.086 4.406 4.320 0.000 0.000 0.193 270 K C 0.118 176.594 176.600 -0.208 0.000 1.026 270 K CA 0.061 56.257 56.287 -0.151 0.000 1.064 270 K CB 0.389 32.827 32.500 -0.103 0.000 0.833 270 K HN -0.005 nan 8.250 nan 0.000 0.521 271 I N 3.277 123.642 120.570 -0.341 0.000 2.471 271 I HA 0.094 4.264 4.170 0.000 0.000 0.286 271 I C -2.301 173.747 176.117 -0.115 0.000 1.079 271 I CA -3.335 57.784 61.300 -0.302 0.000 1.398 271 I CB 0.001 37.713 38.000 -0.481 0.000 1.403 271 I HN -0.227 nan 8.210 nan 0.000 0.530 272 P HA 0.122 nan 4.420 nan 0.000 0.260 272 P C 0.927 178.223 177.300 -0.007 0.000 1.185 272 P CA 0.774 63.850 63.100 -0.040 0.000 0.763 272 P CB 0.475 32.147 31.700 -0.047 0.000 0.776 273 G N 2.863 111.667 108.800 0.006 0.000 2.241 273 G HA2 -0.388 3.572 3.960 0.000 0.000 0.244 273 G HA3 -0.388 3.572 3.960 0.000 0.000 0.244 273 G C 0.881 175.799 174.900 0.031 0.000 0.998 273 G CA 0.205 45.310 45.100 0.009 0.000 0.621 273 G HN 0.491 nan 8.290 nan 0.000 0.519 274 F N 2.263 122.162 119.950 -0.086 0.000 2.095 274 F HA -0.071 4.456 4.527 0.000 0.000 0.298 274 F C 2.729 178.493 175.800 -0.059 0.000 1.104 274 F CA 3.207 61.156 58.000 -0.086 0.000 1.232 274 F CB -0.251 38.666 39.000 -0.138 0.000 0.987 274 F HN 0.507 nan 8.300 nan 0.000 0.475 275 V N -2.182 117.772 119.914 0.067 0.000 3.141 275 V HA -0.122 3.998 4.120 0.000 0.000 0.265 275 V C 1.498 177.545 176.094 -0.078 0.000 1.126 275 V CA 1.750 64.040 62.300 -0.016 0.000 1.141 275 V CB -0.978 30.879 31.823 0.056 0.000 0.743 275 V HN 0.439 nan 8.190 nan 0.000 0.492 276 E N 0.546 120.699 120.200 -0.078 0.000 2.435 276 E HA 0.227 4.577 4.350 0.000 0.000 0.195 276 E C 0.647 177.184 176.600 -0.106 0.000 1.029 276 E CA -0.129 56.227 56.400 -0.073 0.000 0.865 276 E CB 0.055 29.726 29.700 -0.048 0.000 0.833 276 E HN 0.611 nan 8.360 nan 0.000 0.510 277 L N 1.595 122.708 121.223 -0.182 0.000 2.472 277 L HA 0.074 4.414 4.340 0.000 0.000 0.260 277 L C 0.872 177.639 176.870 -0.173 0.000 1.209 277 L CA -0.593 54.128 54.840 -0.198 0.000 0.817 277 L CB 0.445 42.307 42.059 -0.328 0.000 1.106 277 L HN 0.054 nan 8.230 nan 0.000 0.479 278 S N 0.817 116.441 115.700 -0.128 0.000 2.563 278 S HA -0.017 4.453 4.470 0.000 0.000 0.284 278 S C 0.855 175.385 174.600 -0.116 0.000 1.331 278 S CA -0.608 57.534 58.200 -0.096 0.000 1.047 278 S CB 0.752 63.912 63.200 -0.066 0.000 0.859 278 S HN 0.558 nan 8.310 nan 0.000 0.514 279 L N 2.409 123.585 121.223 -0.079 0.000 2.042 279 L HA -0.038 4.302 4.340 0.000 0.000 0.210 279 L C 2.155 178.996 176.870 -0.048 0.000 1.076 279 L CA 1.733 56.535 54.840 -0.063 0.000 0.749 279 L CB -1.137 40.904 42.059 -0.030 0.000 0.893 279 L HN 0.845 nan 8.230 nan 0.000 0.432 280 L N -0.401 120.801 121.223 -0.035 0.000 2.042 280 L HA -0.230 4.110 4.340 0.000 0.000 0.210 280 L C 2.081 178.941 176.870 -0.016 0.000 1.076 280 L CA 1.972 56.804 54.840 -0.015 0.000 0.749 280 L CB -1.055 40.998 42.059 -0.010 0.000 0.893 280 L HN 0.324 nan 8.230 nan 0.000 0.432 281 D N -0.888 119.482 120.400 -0.050 0.000 2.117 281 D HA -0.201 4.439 4.640 0.000 0.000 0.197 281 D C 2.214 178.465 176.300 -0.082 0.000 0.987 281 D CA 1.251 55.216 54.000 -0.059 0.000 0.829 281 D CB -0.078 40.665 40.800 -0.096 0.000 0.961 281 D HN 0.535 nan 8.370 nan 0.000 0.460 282 Q N 0.084 119.776 119.800 -0.181 0.000 2.050 282 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 282 Q C 2.402 178.464 176.000 0.104 0.000 0.980 282 Q CA 0.900 56.578 55.803 -0.209 0.000 0.840 282 Q CB -0.029 28.526 28.738 -0.306 0.000 0.898 282 Q HN 0.152 nan 8.270 nan 0.000 0.424 283 V N 1.087 121.041 119.914 0.066 0.000 2.295 283 V HA -0.263 3.857 4.120 0.000 0.000 0.246 283 V C 2.276 178.446 176.094 0.126 0.000 1.049 283 V CA 1.709 64.069 62.300 0.100 0.000 1.024 283 V CB -0.498 31.362 31.823 0.062 0.000 0.648 283 V HN 0.314 nan 8.190 nan 0.000 0.447 284 R N -0.357 120.207 120.500 0.107 0.000 2.092 284 R HA -0.033 4.307 4.340 0.000 0.000 0.231 284 R C 2.232 178.637 176.300 0.175 0.000 1.119 284 R CA 1.181 57.363 56.100 0.137 0.000 0.970 284 R CB -0.777 29.591 30.300 0.114 0.000 0.864 284 R HN 0.445 nan 8.270 nan 0.000 0.440 285 L N 0.489 121.819 121.223 0.179 0.000 2.017 285 L HA -0.180 4.160 4.340 0.000 0.000 0.208 285 L C 2.500 179.516 176.870 0.243 0.000 1.073 285 L CA 1.242 56.214 54.840 0.220 0.000 0.745 285 L CB -0.471 41.755 42.059 0.278 0.000 0.894 285 L HN 0.107 nan 8.230 nan 0.000 0.432 286 L N -0.716 120.671 121.223 0.274 0.000 2.056 286 L HA -0.187 4.153 4.340 0.000 0.000 0.207 286 L C 2.550 179.612 176.870 0.320 0.000 1.078 286 L CA 1.156 56.162 54.840 0.278 0.000 0.749 286 L CB -0.437 41.771 42.059 0.248 0.000 0.901 286 L HN 0.246 nan 8.230 nan 0.000 0.433 287 E N -0.733 119.626 120.200 0.265 0.000 2.097 287 E HA -0.264 4.086 4.350 0.000 0.000 0.196 287 E C 2.324 179.106 176.600 0.302 0.000 1.000 287 E CA 1.621 58.204 56.400 0.304 0.000 0.804 287 E CB -0.109 29.707 29.700 0.195 0.000 0.740 287 E HN 0.323 nan 8.360 nan 0.000 0.454 288 S N 0.024 115.822 115.700 0.164 0.000 2.371 288 S HA -0.111 4.359 4.470 0.000 0.000 0.224 288 S C 2.171 176.731 174.600 -0.067 0.000 1.029 288 S CA 1.264 59.451 58.200 -0.022 0.000 0.978 288 S CB -0.083 63.111 63.200 -0.010 0.000 0.833 288 S HN 0.570 nan 8.310 nan 0.000 0.466 289 C N 1.786 121.116 119.300 0.049 0.000 3.070 289 C HA 0.441 4.901 4.460 0.000 0.000 0.280 289 C C 2.495 177.479 174.990 -0.009 0.000 1.264 289 C CA -0.310 58.706 59.018 -0.003 0.000 1.690 289 C CB -1.729 26.059 27.740 0.081 0.000 2.049 289 C HN 0.851 nan 8.230 nan 0.000 0.636 290 W N 1.689 123.009 121.300 0.033 0.000 2.338 290 W HA -0.192 4.468 4.660 0.000 0.000 0.304 290 W C 1.995 178.525 176.519 0.018 0.000 1.212 290 W CA 1.428 58.796 57.345 0.038 0.000 1.264 290 W CB -1.325 28.162 29.460 0.044 0.000 1.142 290 W HN 0.358 nan 8.180 nan 0.000 0.512 291 M N 2.020 121.103 119.600 -0.862 0.000 2.175 291 M HA -0.084 4.396 4.480 0.000 0.000 0.264 291 M C 2.008 178.133 176.300 -0.292 0.000 1.063 291 M CA 1.985 56.855 55.300 -0.717 0.000 1.119 291 M CB -0.652 31.296 32.600 -1.088 0.000 1.377 291 M HN 0.039 nan 8.290 nan 0.000 0.415 292 E N -0.971 119.077 120.200 -0.255 0.000 2.085 292 E HA -0.180 4.170 4.350 0.000 0.000 0.194 292 E C 1.932 178.490 176.600 -0.069 0.000 0.994 292 E CA 1.723 58.045 56.400 -0.130 0.000 0.801 292 E CB -0.341 29.294 29.700 -0.108 0.000 0.743 292 E HN 0.371 nan 8.360 nan 0.000 0.453 293 V N 1.431 121.316 119.914 -0.048 0.000 2.295 293 V HA -0.259 3.861 4.120 0.000 0.000 0.246 293 V C 2.308 178.361 176.094 -0.067 0.000 1.049 293 V CA 1.452 63.709 62.300 -0.071 0.000 1.024 293 V CB -0.473 31.317 31.823 -0.056 0.000 0.648 293 V HN 0.279 nan 8.190 nan 0.000 0.447 294 L N -1.117 120.109 121.223 0.005 0.000 2.012 294 L HA -0.278 4.062 4.340 0.000 0.000 0.210 294 L C 2.580 179.460 176.870 0.017 0.000 1.073 294 L CA 2.029 56.895 54.840 0.044 0.000 0.748 294 L CB -0.493 41.649 42.059 0.137 0.000 0.891 294 L HN 0.324 nan 8.230 nan 0.000 0.431 295 M N -1.264 118.333 119.600 -0.005 0.000 2.117 295 M HA -0.200 4.281 4.480 0.000 0.000 0.262 295 M C 2.354 178.655 176.300 0.000 0.000 1.065 295 M CA 1.378 56.672 55.300 -0.010 0.000 1.114 295 M CB -0.366 32.222 32.600 -0.020 0.000 1.361 295 M HN 0.122 nan 8.290 nan 0.000 0.408 296 V N 0.278 120.196 119.914 0.007 0.000 2.515 296 V HA -0.135 3.985 4.120 0.000 0.000 0.250 296 V C 2.196 178.352 176.094 0.103 0.000 1.058 296 V CA 2.295 64.615 62.300 0.033 0.000 1.064 296 V CB -0.844 30.974 31.823 -0.008 0.000 0.675 296 V HN 0.576 nan 8.190 nan 0.000 0.461 297 G N -0.187 108.661 108.800 0.081 0.000 2.418 297 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 297 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 297 G C 1.517 176.434 174.900 0.028 0.000 1.158 297 G CA 1.115 46.283 45.100 0.115 0.000 0.771 297 G HN 0.513 nan 8.290 nan 0.000 0.545 298 L N 0.399 121.597 121.223 -0.041 0.000 2.042 298 L HA 0.017 4.357 4.340 0.000 0.000 0.210 298 L C 2.830 179.607 176.870 -0.155 0.000 1.076 298 L CA 1.823 56.566 54.840 -0.163 0.000 0.749 298 L CB -0.360 41.534 42.059 -0.274 0.000 0.893 298 L HN 0.257 nan 8.230 nan 0.000 0.432 299 M N -2.085 117.473 119.600 -0.071 0.000 2.117 299 M HA -0.262 4.218 4.480 0.000 0.000 0.262 299 M C 2.228 178.505 176.300 -0.038 0.000 1.065 299 M CA 2.231 57.514 55.300 -0.027 0.000 1.114 299 M CB -0.751 31.896 32.600 0.078 0.000 1.361 299 M HN 0.551 nan 8.290 nan 0.000 0.408 300 W N 1.659 122.769 121.300 -0.317 0.000 2.355 300 W HA -0.199 4.461 4.660 0.000 0.000 0.309 300 W C 2.098 178.399 176.519 -0.363 0.000 1.206 300 W CA 1.388 58.439 57.345 -0.489 0.000 1.284 300 W CB -0.221 28.646 29.460 -0.987 0.000 1.145 300 W HN 0.160 nan 8.180 nan 0.000 0.502 301 R N -0.027 120.315 120.500 -0.263 0.000 2.127 301 R HA -0.120 4.220 4.340 0.000 0.000 0.238 301 R C 2.051 178.199 176.300 -0.253 0.000 1.134 301 R CA 1.753 57.679 56.100 -0.290 0.000 0.975 301 R CB -0.531 29.671 30.300 -0.165 0.000 0.865 301 R HN 0.030 nan 8.270 nan 0.000 0.447 302 S N 0.439 116.008 115.700 -0.218 0.000 2.556 302 S HA 0.100 4.570 4.470 0.000 0.000 0.216 302 S C 1.572 176.085 174.600 -0.146 0.000 0.970 302 S CA -0.170 57.939 58.200 -0.151 0.000 0.912 302 S CB 0.170 63.266 63.200 -0.173 0.000 0.790 302 S HN 0.256 nan 8.310 nan 0.000 0.504 303 I N 1.828 122.255 120.570 -0.239 0.000 2.361 303 I HA -0.183 3.987 4.170 0.000 0.000 0.251 303 I C 0.505 176.482 176.117 -0.234 0.000 1.133 303 I CA 1.372 62.547 61.300 -0.209 0.000 1.413 303 I CB 0.155 37.989 38.000 -0.278 0.000 1.073 303 I HN 0.099 nan 8.210 nan 0.000 0.424 304 D N -0.373 119.821 120.400 -0.344 0.000 2.388 304 D HA 0.138 4.778 4.640 0.000 0.000 0.221 304 D C -0.278 175.561 176.300 -0.769 0.000 1.133 304 D CA 0.280 53.992 54.000 -0.481 0.000 0.831 304 D CB 0.085 40.569 40.800 -0.527 0.000 0.962 304 D HN 0.403 nan 8.370 nan 0.000 0.502 305 H N 0.640 119.636 119.070 -0.123 0.000 2.569 305 H HA 0.255 4.811 4.556 0.000 0.000 0.247 305 H C -2.469 172.812 175.328 -0.079 0.000 1.346 305 H CA -1.713 54.278 56.048 -0.096 0.000 1.502 305 H CB 0.923 30.623 29.762 -0.104 0.000 1.512 305 H HN -0.141 nan 8.280 nan 0.000 0.502 306 P HA -0.037 nan 4.420 nan 0.000 0.261 306 P C 1.186 178.492 177.300 0.011 0.000 1.173 306 P CA 1.396 64.491 63.100 -0.008 0.000 0.760 306 P CB 0.522 32.212 31.700 -0.016 0.000 0.783 307 G N 1.760 110.560 108.800 0.000 0.000 2.162 307 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 307 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 307 G C -0.042 174.855 174.900 -0.004 0.000 0.976 307 G CA 0.031 45.134 45.100 0.006 0.000 0.655 307 G HN 0.565 nan 8.290 nan 0.000 0.533 308 K N -0.484 119.903 120.400 -0.022 0.000 2.371 308 K HA 0.707 5.027 4.320 0.000 0.000 0.251 308 K C -0.496 176.028 176.600 -0.127 0.000 0.934 308 K CA -0.866 55.390 56.287 -0.051 0.000 0.798 308 K CB 2.138 34.619 32.500 -0.030 0.000 1.204 308 K HN 0.085 nan 8.250 nan 0.000 0.427 309 L N 4.098 125.201 121.223 -0.201 0.000 2.298 309 L HA 0.454 4.794 4.340 0.000 0.000 0.284 309 L C -0.257 176.429 176.870 -0.307 0.000 1.013 309 L CA -0.609 53.998 54.840 -0.388 0.000 0.824 309 L CB 1.028 42.671 42.059 -0.694 0.000 1.221 309 L HN 0.502 nan 8.230 nan 0.000 0.418 310 I N 3.654 124.049 120.570 -0.291 0.000 2.224 310 I HA 0.038 4.208 4.170 0.000 0.000 0.293 310 I C 0.632 176.647 176.117 -0.171 0.000 1.155 310 I CA -0.070 61.132 61.300 -0.163 0.000 1.297 310 I CB 0.150 38.067 38.000 -0.138 0.000 1.487 310 I HN 0.612 nan 8.210 nan 0.000 0.564 311 F N 3.577 123.483 119.950 -0.075 0.000 2.134 311 F HA -0.006 4.522 4.527 0.000 0.000 0.299 311 F C 1.449 177.241 175.800 -0.014 0.000 1.097 311 F CA 0.968 58.941 58.000 -0.045 0.000 1.264 311 F CB 0.077 39.054 39.000 -0.038 0.000 1.001 311 F HN 0.468 nan 8.300 nan 0.000 0.479 312 A N -1.929 120.993 122.820 0.170 0.000 2.601 312 A HA 0.567 4.887 4.320 0.000 0.000 0.291 312 A C -2.773 174.847 177.584 0.061 0.000 1.075 312 A CA -1.417 50.680 52.037 0.099 0.000 0.671 312 A CB 0.192 19.261 19.000 0.115 0.000 1.277 312 A HN -0.244 nan 8.150 nan 0.000 0.417 313 P HA 0.305 nan 4.420 nan 0.000 0.264 313 P C -0.447 176.874 177.300 0.035 0.000 1.193 313 P CA 1.170 64.281 63.100 0.019 0.000 0.763 313 P CB 0.352 32.058 31.700 0.010 0.000 0.810 314 D N 0.603 121.021 120.400 0.029 0.000 3.090 314 D HA -0.164 4.477 4.640 0.000 0.000 0.215 314 D C -0.517 175.831 176.300 0.079 0.000 1.140 314 D CA 0.987 55.011 54.000 0.041 0.000 0.937 314 D CB -1.116 39.702 40.800 0.030 0.000 1.108 314 D HN 0.226 nan 8.370 nan 0.000 0.420 315 L N 0.624 121.909 121.223 0.103 0.000 2.475 315 L HA 0.365 4.705 4.340 0.000 0.000 0.253 315 L C -1.137 175.839 176.870 0.177 0.000 1.483 315 L CA -0.512 54.426 54.840 0.163 0.000 0.869 315 L CB 1.484 43.644 42.059 0.168 0.000 1.086 315 L HN -0.150 nan 8.230 nan 0.000 0.514 316 V N 3.750 123.741 119.914 0.128 0.000 2.347 316 V HA 0.448 4.568 4.120 0.000 0.000 0.280 316 V C 0.068 176.231 176.094 0.114 0.000 1.021 316 V CA -0.403 61.947 62.300 0.082 0.000 0.847 316 V CB 1.603 33.427 31.823 0.003 0.000 0.990 316 V HN 0.357 nan 8.190 nan 0.000 0.444 317 L N 4.357 125.651 121.223 0.118 0.000 2.296 317 L HA 0.552 4.892 4.340 0.000 0.000 0.286 317 L C -0.187 176.714 176.870 0.053 0.000 1.023 317 L CA -0.721 54.189 54.840 0.116 0.000 0.812 317 L CB 1.736 43.875 42.059 0.133 0.000 1.223 317 L HN 0.515 nan 8.230 nan 0.000 0.421 318 D N 2.224 122.678 120.400 0.089 0.000 2.339 318 D HA 0.049 4.689 4.640 0.000 0.000 0.245 318 D C 0.996 177.371 176.300 0.125 0.000 1.115 318 D CA -0.286 53.760 54.000 0.077 0.000 0.917 318 D CB 1.374 42.222 40.800 0.080 0.000 1.192 318 D HN 0.387 nan 8.370 nan 0.000 0.428 319 R N 1.518 122.083 120.500 0.108 0.000 2.119 319 R HA -0.197 4.143 4.340 0.000 0.000 0.246 319 R C 0.427 176.854 176.300 0.211 0.000 1.146 319 R CA 1.572 57.779 56.100 0.178 0.000 0.962 319 R CB -0.180 30.186 30.300 0.110 0.000 0.863 319 R HN 0.406 nan 8.270 nan 0.000 0.442 320 D N 0.576 121.056 120.400 0.134 0.000 2.310 320 D HA -0.098 4.542 4.640 0.000 0.000 0.212 320 D C 1.366 177.729 176.300 0.104 0.000 0.965 320 D CA 0.764 54.824 54.000 0.099 0.000 0.879 320 D CB -0.093 40.750 40.800 0.072 0.000 0.921 320 D HN 0.496 nan 8.370 nan 0.000 0.510 321 E N -0.041 120.251 120.200 0.154 0.000 2.478 321 E HA -0.006 4.344 4.350 0.000 0.000 0.198 321 E C 1.958 178.606 176.600 0.081 0.000 1.046 321 E CA 0.292 56.777 56.400 0.141 0.000 0.870 321 E CB -0.004 29.805 29.700 0.183 0.000 0.818 321 E HN 0.221 nan 8.360 nan 0.000 0.527 322 G N 1.515 110.360 108.800 0.074 0.000 2.559 322 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 322 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 322 G C 1.334 176.090 174.900 -0.240 0.000 1.126 322 G CA 0.176 45.071 45.100 -0.341 0.000 0.778 322 G HN 0.142 nan 8.290 nan 0.000 0.543 323 K N -0.274 120.072 120.400 -0.089 0.000 2.362 323 K HA -0.014 4.306 4.320 0.000 0.000 0.200 323 K C 2.283 178.849 176.600 -0.056 0.000 1.046 323 K CA 0.562 56.812 56.287 -0.061 0.000 0.952 323 K CB -0.217 32.275 32.500 -0.014 0.000 0.753 323 K HN 0.316 nan 8.250 nan 0.000 0.466 324 C N 0.688 119.951 119.300 -0.061 0.000 2.422 324 C HA -0.022 4.438 4.460 0.000 0.000 0.279 324 C C 1.170 176.122 174.990 -0.063 0.000 1.305 324 C CA 0.070 59.064 59.018 -0.040 0.000 1.757 324 C CB -0.264 27.455 27.740 -0.035 0.000 1.962 324 C HN 0.062 nan 8.230 nan 0.000 0.499 325 V N 1.070 120.913 119.914 -0.118 0.000 2.448 325 V HA 0.244 4.364 4.120 0.000 0.000 0.295 325 V C -0.059 176.002 176.094 -0.056 0.000 1.025 325 V CA -0.645 61.605 62.300 -0.083 0.000 0.859 325 V CB 1.537 33.300 31.823 -0.100 0.000 0.988 325 V HN 0.366 nan 8.190 nan 0.000 0.431 326 E N 3.241 123.438 120.200 -0.005 0.000 2.558 326 E HA 0.243 4.593 4.350 0.000 0.000 0.255 326 E C 1.308 177.973 176.600 0.109 0.000 0.968 326 E CA 1.133 57.543 56.400 0.017 0.000 0.939 326 E CB 0.251 29.953 29.700 0.003 0.000 0.921 326 E HN 1.101 nan 8.360 nan 0.000 0.477 327 G N 4.335 113.159 108.800 0.040 0.000 2.212 327 G HA2 -0.318 3.642 3.960 0.000 0.000 0.266 327 G HA3 -0.318 3.642 3.960 0.000 0.000 0.266 327 G C 0.741 175.537 174.900 -0.173 0.000 0.978 327 G CA 0.360 45.491 45.100 0.050 0.000 0.632 327 G HN 0.656 nan 8.290 nan 0.000 0.537 328 I N -0.234 120.158 120.570 -0.298 0.000 2.716 328 I HA 0.122 4.292 4.170 0.000 0.000 0.259 328 I C 2.478 178.243 176.117 -0.587 0.000 1.172 328 I CA 1.044 61.972 61.300 -0.620 0.000 1.478 328 I CB -0.005 37.577 38.000 -0.697 0.000 1.104 328 I HN 0.287 nan 8.210 nan 0.000 0.439 329 L N 1.116 122.103 121.223 -0.394 0.000 2.046 329 L HA -0.253 4.087 4.340 0.000 0.000 0.208 329 L C 2.317 179.136 176.870 -0.085 0.000 1.077 329 L CA 2.015 56.709 54.840 -0.243 0.000 0.747 329 L CB -0.653 41.329 42.059 -0.129 0.000 0.896 329 L HN 0.260 nan 8.230 nan 0.000 0.432 330 E N -0.442 119.709 120.200 -0.082 0.000 2.085 330 E HA -0.257 4.093 4.350 0.000 0.000 0.194 330 E C 2.196 178.798 176.600 0.004 0.000 0.994 330 E CA 1.895 58.280 56.400 -0.025 0.000 0.801 330 E CB -0.210 29.472 29.700 -0.030 0.000 0.743 330 E HN 0.643 nan 8.360 nan 0.000 0.453 331 I N 0.105 120.653 120.570 -0.036 0.000 2.252 331 I HA -0.224 3.946 4.170 0.000 0.000 0.245 331 I C 1.985 178.228 176.117 0.210 0.000 1.102 331 I CA 0.564 61.884 61.300 0.033 0.000 1.385 331 I CB -0.296 37.670 38.000 -0.056 0.000 1.064 331 I HN 0.126 nan 8.210 nan 0.000 0.414 332 F N 1.431 121.369 119.950 -0.021 0.000 2.126 332 F HA -0.245 4.282 4.527 0.000 0.000 0.299 332 F C 2.377 178.182 175.800 0.009 0.000 1.096 332 F CA 1.259 59.269 58.000 0.015 0.000 1.255 332 F CB -1.065 37.950 39.000 0.025 0.000 0.997 332 F HN 0.155 nan 8.300 nan 0.000 0.479 333 D N -0.408 120.116 120.400 0.206 0.000 2.144 333 D HA -0.166 4.474 4.640 0.000 0.000 0.199 333 D C 2.449 178.807 176.300 0.096 0.000 0.984 333 D CA 1.082 55.153 54.000 0.118 0.000 0.834 333 D CB -0.345 40.504 40.800 0.081 0.000 0.955 333 D HN 0.257 nan 8.370 nan 0.000 0.465 334 M N -0.047 119.613 119.600 0.101 0.000 2.117 334 M HA -0.103 4.377 4.480 0.000 0.000 0.262 334 M C 2.315 178.678 176.300 0.105 0.000 1.065 334 M CA 1.029 56.395 55.300 0.111 0.000 1.114 334 M CB -0.204 32.444 32.600 0.081 0.000 1.361 334 M HN -0.021 nan 8.290 nan 0.000 0.408 335 L N -0.069 121.202 121.223 0.080 0.000 2.046 335 L HA -0.213 4.127 4.340 0.000 0.000 0.208 335 L C 2.353 179.237 176.870 0.023 0.000 1.077 335 L CA 1.131 55.996 54.840 0.041 0.000 0.747 335 L CB -0.626 41.428 42.059 -0.009 0.000 0.896 335 L HN 0.314 nan 8.230 nan 0.000 0.432 336 L N -0.550 120.682 121.223 0.016 0.000 2.046 336 L HA -0.188 4.152 4.340 0.000 0.000 0.208 336 L C 2.853 179.738 176.870 0.025 0.000 1.077 336 L CA 1.147 55.989 54.840 0.003 0.000 0.747 336 L CB -0.680 41.384 42.059 0.008 0.000 0.896 336 L HN 0.236 nan 8.230 nan 0.000 0.432 337 A N -0.477 122.368 122.820 0.042 0.000 1.902 337 A HA -0.187 4.134 4.320 0.000 0.000 0.217 337 A C 2.364 179.960 177.584 0.020 0.000 1.181 337 A CA 2.277 54.330 52.037 0.027 0.000 0.623 337 A CB -0.895 18.124 19.000 0.032 0.000 0.818 337 A HN 0.389 nan 8.150 nan 0.000 0.443 338 T N -0.220 114.375 114.554 0.069 0.000 2.777 338 T HA -0.109 4.241 4.350 0.000 0.000 0.266 338 T C 1.988 176.747 174.700 0.099 0.000 1.040 338 T CA 1.835 63.972 62.100 0.061 0.000 1.141 338 T CB -0.591 68.390 68.868 0.189 0.000 0.868 338 T HN 0.535 nan 8.240 nan 0.000 0.444 339 T N 2.086 116.732 114.554 0.153 0.000 2.720 339 T HA -0.118 4.232 4.350 0.000 0.000 0.268 339 T C 2.395 177.168 174.700 0.121 0.000 1.037 339 T CA 1.505 63.714 62.100 0.181 0.000 1.144 339 T CB -0.452 68.451 68.868 0.058 0.000 0.864 339 T HN 0.326 nan 8.240 nan 0.000 0.444 340 S N 0.816 116.542 115.700 0.044 0.000 2.382 340 S HA -0.054 4.416 4.470 0.000 0.000 0.228 340 S C 2.215 176.813 174.600 -0.004 0.000 1.027 340 S CA 0.721 58.928 58.200 0.011 0.000 0.991 340 S CB -0.154 63.041 63.200 -0.008 0.000 0.823 340 S HN 0.338 nan 8.310 nan 0.000 0.469 341 R N 0.343 120.811 120.500 -0.053 0.000 2.075 341 R HA 0.041 4.381 4.340 0.000 0.000 0.232 341 R C 1.857 178.099 176.300 -0.096 0.000 1.126 341 R CA 1.017 57.039 56.100 -0.130 0.000 0.963 341 R CB -0.892 29.250 30.300 -0.262 0.000 0.858 341 R HN 0.415 nan 8.270 nan 0.000 0.435 342 F N 0.918 120.884 119.950 0.026 0.000 2.171 342 F HA -0.089 4.438 4.527 0.000 0.000 0.300 342 F C 2.654 178.474 175.800 0.033 0.000 1.090 342 F CA 1.096 59.126 58.000 0.049 0.000 1.293 342 F CB -0.497 38.553 39.000 0.085 0.000 1.013 342 F HN -0.001 nan 8.300 nan 0.000 0.486 343 R N 0.750 121.354 120.500 0.174 0.000 2.073 343 R HA -0.189 4.151 4.340 0.000 0.000 0.234 343 R C 2.009 178.336 176.300 0.044 0.000 1.134 343 R CA 2.012 58.152 56.100 0.067 0.000 0.952 343 R CB -0.308 29.996 30.300 0.007 0.000 0.850 343 R HN 0.309 nan 8.270 nan 0.000 0.433 344 E N 0.315 120.532 120.200 0.029 0.000 2.110 344 E HA -0.169 4.181 4.350 0.000 0.000 0.193 344 E C 1.954 178.567 176.600 0.023 0.000 0.988 344 E CA 1.149 57.554 56.400 0.009 0.000 0.804 344 E CB -0.044 29.648 29.700 -0.013 0.000 0.745 344 E HN 0.369 nan 8.360 nan 0.000 0.458 345 L N 0.555 121.807 121.223 0.047 0.000 2.465 345 L HA -0.039 4.301 4.340 0.000 0.000 0.224 345 L C 0.219 177.141 176.870 0.087 0.000 1.145 345 L CA 0.397 55.277 54.840 0.067 0.000 0.834 345 L CB -0.269 41.848 42.059 0.097 0.000 0.944 345 L HN 0.049 nan 8.230 nan 0.000 0.451 346 K N 0.809 121.263 120.400 0.090 0.000 3.419 346 K HA -0.202 4.118 4.320 0.000 0.000 0.272 346 K C -0.122 176.557 176.600 0.132 0.000 0.973 346 K CA 0.058 56.396 56.287 0.086 0.000 0.749 346 K CB -1.579 30.953 32.500 0.053 0.000 1.403 346 K HN 0.077 nan 8.250 nan 0.000 0.456 347 L N 1.800 123.143 121.223 0.199 0.000 2.578 347 L HA -0.091 4.249 4.340 0.000 0.000 0.279 347 L C 0.662 177.674 176.870 0.237 0.000 1.227 347 L CA 1.095 56.072 54.840 0.228 0.000 0.900 347 L CB 0.455 42.682 42.059 0.280 0.000 1.144 347 L HN 0.136 nan 8.230 nan 0.000 0.496 348 Q N 4.020 123.907 119.800 0.145 0.000 2.260 348 Q HA 0.135 4.475 4.340 0.000 0.000 0.238 348 Q C 1.139 177.183 176.000 0.074 0.000 0.948 348 Q CA -0.437 55.465 55.803 0.164 0.000 0.895 348 Q CB 0.771 29.582 28.738 0.122 0.000 1.218 348 Q HN 0.681 nan 8.270 nan 0.000 0.470 349 H N 1.195 120.374 119.070 0.181 0.000 2.319 349 H HA -0.132 4.424 4.556 0.000 0.000 0.297 349 H C 1.428 176.739 175.328 -0.028 0.000 1.097 349 H CA 1.713 57.809 56.048 0.081 0.000 1.285 349 H CB 0.469 30.357 29.762 0.211 0.000 1.368 349 H HN 0.451 nan 8.280 nan 0.000 0.495 350 K N 0.662 121.157 120.400 0.158 0.000 2.097 350 K HA -0.121 4.199 4.320 0.000 0.000 0.205 350 K C 2.165 178.783 176.600 0.030 0.000 1.050 350 K CA 1.066 57.415 56.287 0.103 0.000 0.938 350 K CB 0.027 32.607 32.500 0.133 0.000 0.718 350 K HN 0.450 nan 8.250 nan 0.000 0.442 351 E N 0.023 120.225 120.200 0.003 0.000 2.072 351 E HA -0.217 4.133 4.350 0.000 0.000 0.191 351 E C 1.860 178.384 176.600 -0.126 0.000 0.985 351 E CA 1.088 57.471 56.400 -0.028 0.000 0.801 351 E CB -0.215 29.490 29.700 0.008 0.000 0.750 351 E HN 0.304 nan 8.360 nan 0.000 0.452 352 Y N 1.813 121.856 120.300 -0.429 0.000 2.128 352 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 352 Y C 1.894 177.541 175.900 -0.423 0.000 1.154 352 Y CA 1.497 59.199 58.100 -0.663 0.000 1.149 352 Y CB -0.372 37.203 38.460 -1.476 0.000 0.976 352 Y HN -0.057 nan 8.280 nan 0.000 0.505 353 L N -1.045 119.906 121.223 -0.453 0.000 2.012 353 L HA -0.331 4.009 4.340 0.000 0.000 0.210 353 L C 2.701 179.430 176.870 -0.237 0.000 1.073 353 L CA 1.634 56.256 54.840 -0.363 0.000 0.748 353 L CB -1.050 40.951 42.059 -0.097 0.000 0.891 353 L HN 0.364 nan 8.230 nan 0.000 0.431 354 C N -0.788 118.432 119.300 -0.135 0.000 2.413 354 C HA -0.147 4.313 4.460 0.000 0.000 0.276 354 C C 2.861 177.800 174.990 -0.085 0.000 1.236 354 C CA 0.951 59.930 59.018 -0.065 0.000 1.735 354 C CB -0.802 26.936 27.740 -0.002 0.000 2.031 354 C HN 0.585 nan 8.230 nan 0.000 0.474 355 V N 0.254 120.088 119.914 -0.134 0.000 2.515 355 V HA -0.166 3.954 4.120 0.000 0.000 0.250 355 V C 2.298 178.318 176.094 -0.123 0.000 1.058 355 V CA 2.303 64.546 62.300 -0.094 0.000 1.064 355 V CB -0.846 30.941 31.823 -0.060 0.000 0.675 355 V HN 0.586 nan 8.190 nan 0.000 0.461 356 K N 0.974 121.212 120.400 -0.271 0.000 2.057 356 K HA -0.052 4.268 4.320 0.000 0.000 0.207 356 K C 2.258 178.914 176.600 0.093 0.000 1.049 356 K CA 1.621 57.785 56.287 -0.205 0.000 0.931 356 K CB -0.534 31.660 32.500 -0.512 0.000 0.714 356 K HN 0.567 nan 8.250 nan 0.000 0.440 357 A N 0.880 123.765 122.820 0.108 0.000 1.933 357 A HA -0.155 4.165 4.320 0.000 0.000 0.218 357 A C 2.083 179.699 177.584 0.054 0.000 1.175 357 A CA 1.596 53.696 52.037 0.105 0.000 0.628 357 A CB -0.449 18.557 19.000 0.010 0.000 0.814 357 A HN 0.336 nan 8.150 nan 0.000 0.444 358 M N -0.687 118.932 119.600 0.032 0.000 2.159 358 M HA -0.102 4.378 4.480 0.000 0.000 0.263 358 M C 2.034 178.365 176.300 0.052 0.000 1.063 358 M CA 1.436 56.758 55.300 0.036 0.000 1.110 358 M CB -0.522 32.094 32.600 0.027 0.000 1.374 358 M HN 0.404 nan 8.290 nan 0.000 0.411 359 I N 0.089 120.692 120.570 0.056 0.000 2.127 359 I HA -0.319 3.851 4.170 0.000 0.000 0.241 359 I C 2.433 178.608 176.117 0.097 0.000 1.075 359 I CA 1.157 62.494 61.300 0.062 0.000 1.334 359 I CB -0.458 37.568 38.000 0.043 0.000 1.040 359 I HN 0.275 nan 8.210 nan 0.000 0.405 360 L N 0.733 122.044 121.223 0.147 0.000 2.042 360 L HA -0.163 4.177 4.340 0.000 0.000 0.210 360 L C 1.945 178.896 176.870 0.134 0.000 1.076 360 L CA 1.898 56.831 54.840 0.155 0.000 0.749 360 L CB -0.397 41.723 42.059 0.103 0.000 0.893 360 L HN 0.170 nan 8.230 nan 0.000 0.432 361 L N 0.049 121.332 121.223 0.100 0.000 2.627 361 L HA 0.112 4.452 4.340 0.000 0.000 0.232 361 L C 0.620 177.542 176.870 0.086 0.000 1.150 361 L CA 0.287 55.187 54.840 0.100 0.000 0.917 361 L CB -0.610 41.490 42.059 0.069 0.000 1.104 361 L HN 0.517 nan 8.230 nan 0.000 0.445 362 N N -0.221 118.533 118.700 0.090 0.000 2.862 362 N HA -0.200 4.540 4.740 0.000 0.000 0.246 362 N C 1.333 176.883 175.510 0.067 0.000 1.111 362 N CA 0.743 53.846 53.050 0.088 0.000 0.688 362 N CB -1.177 37.371 38.487 0.103 0.000 1.018 362 N HN 0.389 nan 8.380 nan 0.000 0.556 363 S N -1.889 113.844 115.700 0.055 0.000 2.419 363 S HA -0.157 4.313 4.470 0.000 0.000 0.235 363 S C 1.899 176.524 174.600 0.043 0.000 1.019 363 S CA 1.918 60.145 58.200 0.044 0.000 0.982 363 S CB -0.309 62.916 63.200 0.041 0.000 0.789 363 S HN 0.497 nan 8.310 nan 0.000 0.490 364 S N 0.590 116.317 115.700 0.045 0.000 2.442 364 S HA 0.024 4.494 4.470 0.000 0.000 0.236 364 S C 0.913 175.554 174.600 0.068 0.000 1.007 364 S CA 1.308 59.533 58.200 0.043 0.000 0.965 364 S CB -0.732 62.484 63.200 0.027 0.000 0.773 364 S HN 0.627 nan 8.310 nan 0.000 0.504 365 M N -0.573 119.074 119.600 0.079 0.000 2.620 365 M HA -0.192 4.288 4.480 0.000 0.000 0.208 365 M C -0.395 175.963 176.300 0.096 0.000 0.468 365 M CA 0.342 55.683 55.300 0.069 0.000 0.603 365 M CB -2.877 29.746 32.600 0.038 0.000 2.246 365 M HN 0.547 nan 8.290 nan 0.000 0.753 366 Y N 3.197 123.501 120.300 0.005 0.000 2.620 366 Y HA 0.326 4.876 4.550 0.000 0.000 0.330 366 Y C -1.634 174.273 175.900 0.012 0.000 1.186 366 Y CA -1.206 56.898 58.100 0.007 0.000 1.467 366 Y CB 0.582 39.047 38.460 0.010 0.000 1.262 366 Y HN 0.115 nan 8.280 nan 0.000 0.550 367 P HA 0.102 nan 4.420 nan 0.000 0.266 367 P C -0.588 176.478 177.300 -0.391 0.000 1.215 367 P CA 0.338 63.206 63.100 -0.386 0.000 0.763 367 P CB 0.403 31.884 31.700 -0.366 0.000 0.806 376 E N 0.334 120.528 120.200 -0.011 0.000 2.070 376 E HA -0.219 4.131 4.350 0.000 0.000 0.197 376 E C 2.177 178.772 176.600 -0.009 0.000 1.004 376 E CA 2.554 58.951 56.400 -0.006 0.000 0.805 376 E CB -0.415 29.280 29.700 -0.009 0.000 0.744 376 E HN 0.805 nan 8.360 nan 0.000 0.451 377 S N -0.789 114.897 115.700 -0.022 0.000 2.382 377 S HA -0.139 4.331 4.470 0.000 0.000 0.228 377 S C 2.222 176.805 174.600 -0.029 0.000 1.027 377 S CA 1.663 59.842 58.200 -0.035 0.000 0.991 377 S CB -0.517 62.653 63.200 -0.050 0.000 0.823 377 S HN 0.550 nan 8.310 nan 0.000 0.469 378 S N 0.497 116.182 115.700 -0.025 0.000 2.383 378 S HA -0.073 4.397 4.470 0.000 0.000 0.227 378 S C 2.059 176.643 174.600 -0.026 0.000 1.026 378 S CA 1.022 59.207 58.200 -0.025 0.000 0.981 378 S CB -0.397 62.787 63.200 -0.026 0.000 0.818 378 S HN 0.534 nan 8.310 nan 0.000 0.472 379 R N 1.614 122.102 120.500 -0.020 0.000 2.075 379 R HA 0.065 4.405 4.340 0.000 0.000 0.232 379 R C 2.200 178.510 176.300 0.016 0.000 1.126 379 R CA 1.871 57.956 56.100 -0.026 0.000 0.963 379 R CB -0.817 29.484 30.300 0.002 0.000 0.858 379 R HN 0.592 nan 8.270 nan 0.000 0.435 380 K N -0.172 120.262 120.400 0.057 0.000 2.032 380 K HA -0.136 4.184 4.320 0.000 0.000 0.209 380 K C 2.214 178.854 176.600 0.067 0.000 1.048 380 K CA 1.947 58.289 56.287 0.091 0.000 0.927 380 K CB -0.474 32.042 32.500 0.028 0.000 0.712 380 K HN 0.254 nan 8.250 nan 0.000 0.441 381 L N 1.122 122.354 121.223 0.016 0.000 2.042 381 L HA -0.171 4.169 4.340 0.000 0.000 0.210 381 L C 1.967 178.847 176.870 0.016 0.000 1.076 381 L CA 2.047 56.895 54.840 0.012 0.000 0.749 381 L CB -0.943 41.114 42.059 -0.003 0.000 0.893 381 L HN 0.208 nan 8.230 nan 0.000 0.432 382 T N -1.267 113.274 114.554 -0.020 0.000 2.720 382 T HA -0.216 4.134 4.350 0.000 0.000 0.268 382 T C 1.810 176.479 174.700 -0.052 0.000 1.037 382 T CA 1.640 63.704 62.100 -0.060 0.000 1.144 382 T CB -0.449 68.341 68.868 -0.129 0.000 0.864 382 T HN 0.448 nan 8.240 nan 0.000 0.444 383 H N 0.938 120.003 119.070 -0.007 0.000 2.352 383 H HA 0.035 4.591 4.556 0.000 0.000 0.299 383 H C 2.331 177.653 175.328 -0.010 0.000 1.097 383 H CA 1.096 57.138 56.048 -0.010 0.000 1.311 383 H CB -0.535 29.218 29.762 -0.015 0.000 1.377 383 H HN 0.318 nan 8.280 nan 0.000 0.504 384 L N -0.231 121.066 121.223 0.124 0.000 2.056 384 L HA -0.166 4.174 4.340 0.000 0.000 0.207 384 L C 2.641 179.539 176.870 0.047 0.000 1.078 384 L CA 0.627 55.506 54.840 0.065 0.000 0.749 384 L CB -0.469 41.620 42.059 0.052 0.000 0.901 384 L HN 0.161 nan 8.230 nan 0.000 0.433 385 L N 0.473 121.722 121.223 0.043 0.000 2.046 385 L HA -0.176 4.164 4.340 0.000 0.000 0.208 385 L C 2.239 179.128 176.870 0.032 0.000 1.077 385 L CA 1.775 56.636 54.840 0.034 0.000 0.747 385 L CB -0.806 41.271 42.059 0.030 0.000 0.896 385 L HN 0.213 nan 8.230 nan 0.000 0.432 386 N N 0.316 119.036 118.700 0.034 0.000 2.166 386 N HA -0.145 4.595 4.740 0.000 0.000 0.186 386 N C 1.850 177.384 175.510 0.041 0.000 1.019 386 N CA 1.569 54.641 53.050 0.036 0.000 0.856 386 N CB -0.561 37.947 38.487 0.036 0.000 0.993 386 N HN 0.551 nan 8.380 nan 0.000 0.426 387 A N 0.573 123.419 122.820 0.043 0.000 1.877 387 A HA -0.083 4.238 4.320 0.000 0.000 0.216 387 A C 2.448 180.037 177.584 0.009 0.000 1.186 387 A CA 1.435 53.483 52.037 0.019 0.000 0.620 387 A CB -0.750 18.254 19.000 0.007 0.000 0.822 387 A HN 0.113 nan 8.150 nan 0.000 0.443 388 V N -0.257 119.665 119.914 0.014 0.000 2.427 388 V HA -0.196 3.924 4.120 0.000 0.000 0.248 388 V C 2.680 178.794 176.094 0.033 0.000 1.051 388 V CA 2.326 64.635 62.300 0.014 0.000 1.048 388 V CB -1.345 30.483 31.823 0.008 0.000 0.666 388 V HN 0.595 nan 8.190 nan 0.000 0.456 389 T N -0.287 114.289 114.554 0.036 0.000 2.708 389 T HA -0.201 4.149 4.350 0.000 0.000 0.266 389 T C 1.681 176.418 174.700 0.062 0.000 1.037 389 T CA 1.717 63.845 62.100 0.046 0.000 1.146 389 T CB -0.398 68.494 68.868 0.040 0.000 0.865 389 T HN 0.436 nan 8.240 nan 0.000 0.435 390 D N 1.264 121.697 120.400 0.055 0.000 2.123 390 D HA -0.047 4.594 4.640 0.000 0.000 0.196 390 D C 2.328 178.694 176.300 0.110 0.000 0.992 390 D CA 1.299 55.341 54.000 0.069 0.000 0.833 390 D CB -0.464 40.359 40.800 0.038 0.000 0.954 390 D HN 0.411 nan 8.370 nan 0.000 0.455 391 A N 0.516 123.385 122.820 0.082 0.000 1.902 391 A HA -0.133 4.187 4.320 0.000 0.000 0.217 391 A C 2.143 179.875 177.584 0.246 0.000 1.181 391 A CA 0.964 53.082 52.037 0.135 0.000 0.623 391 A CB -0.710 18.317 19.000 0.046 0.000 0.818 391 A HN 0.247 nan 8.150 nan 0.000 0.443 392 L N 0.122 121.434 121.223 0.149 0.000 2.012 392 L HA -0.135 4.205 4.340 0.000 0.000 0.210 392 L C 2.406 179.354 176.870 0.130 0.000 1.073 392 L CA 2.024 56.939 54.840 0.125 0.000 0.748 392 L CB -0.635 41.470 42.059 0.076 0.000 0.891 392 L HN 0.165 nan 8.230 nan 0.000 0.431 393 V N -1.239 118.754 119.914 0.131 0.000 2.332 393 V HA -0.326 3.794 4.120 0.000 0.000 0.248 393 V C 2.173 178.356 176.094 0.149 0.000 1.055 393 V CA 2.138 64.508 62.300 0.117 0.000 1.038 393 V CB -1.094 30.792 31.823 0.104 0.000 0.651 393 V HN 0.793 nan 8.190 nan 0.000 0.450 394 W N 0.476 121.785 121.300 0.014 0.000 2.338 394 W HA -0.201 4.459 4.660 0.000 0.000 0.304 394 W C 2.280 178.809 176.519 0.017 0.000 1.212 394 W CA 2.127 59.480 57.345 0.014 0.000 1.264 394 W CB -0.409 29.058 29.460 0.012 0.000 1.142 394 W HN 0.036 nan 8.180 nan 0.000 0.512 395 V N 1.382 121.324 119.914 0.047 0.000 2.287 395 V HA -0.346 3.774 4.120 0.000 0.000 0.248 395 V C 2.264 178.250 176.094 -0.180 0.000 1.053 395 V CA 2.267 64.465 62.300 -0.170 0.000 1.027 395 V CB -0.914 30.948 31.823 0.065 0.000 0.646 395 V HN 0.233 nan 8.190 nan 0.000 0.447 396 I N 0.430 120.961 120.570 -0.065 0.000 2.226 396 I HA -0.248 3.922 4.170 0.000 0.000 0.245 396 I C 2.611 178.673 176.117 -0.091 0.000 1.100 396 I CA 1.476 62.746 61.300 -0.051 0.000 1.374 396 I CB -0.581 37.419 38.000 -0.000 0.000 1.057 396 I HN 0.300 nan 8.210 nan 0.000 0.413 397 A N 0.411 123.161 122.820 -0.118 0.000 2.019 397 A HA -0.178 4.142 4.320 0.000 0.000 0.219 397 A C 2.218 179.689 177.584 -0.188 0.000 1.164 397 A CA 1.344 53.306 52.037 -0.125 0.000 0.644 397 A CB -0.303 18.638 19.000 -0.098 0.000 0.805 397 A HN 0.231 nan 8.150 nan 0.000 0.449 398 K N 0.534 120.750 120.400 -0.306 0.000 2.288 398 K HA -0.070 4.250 4.320 0.000 0.000 0.201 398 K C 2.182 178.680 176.600 -0.171 0.000 1.048 398 K CA 1.258 57.362 56.287 -0.304 0.000 0.956 398 K CB -0.395 31.819 32.500 -0.476 0.000 0.746 398 K HN 0.686 nan 8.250 nan 0.000 0.461 399 S N -0.060 115.563 115.700 -0.129 0.000 2.469 399 S HA -0.067 4.403 4.470 0.000 0.000 0.238 399 S C 1.587 176.153 174.600 -0.056 0.000 0.998 399 S CA 1.195 59.351 58.200 -0.073 0.000 0.957 399 S CB -0.394 62.777 63.200 -0.048 0.000 0.764 399 S HN 0.423 nan 8.310 nan 0.000 0.514 400 G N 1.576 110.339 108.800 -0.062 0.000 2.162 400 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 400 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 400 G C 0.191 175.074 174.900 -0.028 0.000 0.976 400 G CA 0.385 45.459 45.100 -0.043 0.000 0.655 400 G HN 1.110 nan 8.290 nan 0.000 0.533 401 I N -0.244 120.311 120.570 -0.026 0.000 3.079 401 I HA 0.644 4.814 4.170 0.000 0.000 0.295 401 I C 1.087 177.196 176.117 -0.013 0.000 1.094 401 I CA -0.227 61.063 61.300 -0.016 0.000 1.295 401 I CB 0.754 38.747 38.000 -0.012 0.000 1.443 401 I HN 0.429 nan 8.210 nan 0.000 0.607 402 S N 2.254 117.949 115.700 -0.008 0.000 2.569 402 S HA -0.040 4.430 4.470 0.000 0.000 0.274 402 S C 1.188 175.785 174.600 -0.004 0.000 1.353 402 S CA 0.113 58.310 58.200 -0.006 0.000 1.023 402 S CB 1.225 64.423 63.200 -0.004 0.000 0.876 402 S HN 0.836 nan 8.310 nan 0.000 0.540 403 S N 0.509 116.208 115.700 -0.002 0.000 2.383 403 S HA -0.188 4.282 4.470 0.000 0.000 0.229 403 S C 1.959 176.561 174.600 0.003 0.000 1.030 403 S CA 1.462 59.663 58.200 0.002 0.000 1.002 403 S CB -0.679 62.524 63.200 0.004 0.000 0.829 403 S HN 0.765 nan 8.310 nan 0.000 0.467 404 Q N 0.712 120.513 119.800 0.002 0.000 2.030 404 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 404 Q C 2.175 178.176 176.000 0.002 0.000 0.986 404 Q CA 1.983 57.788 55.803 0.003 0.000 0.843 404 Q CB -0.494 28.245 28.738 0.001 0.000 0.904 404 Q HN 0.717 nan 8.270 nan 0.000 0.420 405 Q N -0.329 119.471 119.800 0.001 0.000 2.167 405 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 405 Q C 2.206 178.208 176.000 0.003 0.000 0.970 405 Q CA 1.221 57.025 55.803 0.001 0.000 0.855 405 Q CB 0.010 28.747 28.738 -0.001 0.000 0.911 405 Q HN 0.468 nan 8.270 nan 0.000 0.438 406 Q N -0.234 119.567 119.800 0.002 0.000 2.084 406 Q HA -0.133 4.208 4.340 0.000 0.000 0.202 406 Q C 2.240 178.247 176.000 0.012 0.000 0.978 406 Q CA 1.465 57.270 55.803 0.005 0.000 0.844 406 Q CB 0.022 28.761 28.738 0.001 0.000 0.898 406 Q HN 0.241 nan 8.270 nan 0.000 0.426 407 S N 0.220 115.927 115.700 0.011 0.000 2.356 407 S HA -0.114 4.356 4.470 0.000 0.000 0.223 407 S C 2.136 176.744 174.600 0.013 0.000 1.032 407 S CA 1.107 59.316 58.200 0.014 0.000 1.005 407 S CB -0.198 63.009 63.200 0.012 0.000 0.867 407 S HN 0.143 nan 8.310 nan 0.000 0.449 408 V N 1.904 121.823 119.914 0.009 0.000 2.343 408 V HA -0.169 3.951 4.120 0.000 0.000 0.247 408 V C 2.499 178.599 176.094 0.009 0.000 1.051 408 V CA 1.827 64.130 62.300 0.006 0.000 1.036 408 V CB -0.619 31.205 31.823 0.001 0.000 0.654 408 V HN 0.380 nan 8.190 nan 0.000 0.451 409 R N -0.325 120.183 120.500 0.013 0.000 2.073 409 R HA -0.190 4.150 4.340 0.000 0.000 0.234 409 R C 2.309 178.628 176.300 0.032 0.000 1.134 409 R CA 1.895 58.009 56.100 0.022 0.000 0.952 409 R CB -0.395 29.920 30.300 0.025 0.000 0.850 409 R HN 0.430 nan 8.270 nan 0.000 0.433 410 L N 0.818 122.060 121.223 0.032 0.000 2.012 410 L HA -0.110 4.230 4.340 0.000 0.000 0.210 410 L C 2.312 179.203 176.870 0.035 0.000 1.073 410 L CA 2.256 57.119 54.840 0.039 0.000 0.748 410 L CB -0.842 41.239 42.059 0.036 0.000 0.891 410 L HN 0.274 nan 8.230 nan 0.000 0.431 411 A N -0.336 122.499 122.820 0.025 0.000 1.892 411 A HA -0.275 4.045 4.320 0.000 0.000 0.218 411 A C 2.106 179.699 177.584 0.014 0.000 1.188 411 A CA 2.142 54.190 52.037 0.019 0.000 0.631 411 A CB -0.914 18.093 19.000 0.012 0.000 0.822 411 A HN 0.633 nan 8.150 nan 0.000 0.447 412 N N 0.056 118.760 118.700 0.007 0.000 2.120 412 N HA -0.082 4.658 4.740 0.000 0.000 0.188 412 N C 1.662 177.167 175.510 -0.009 0.000 1.024 412 N CA 1.381 54.422 53.050 -0.015 0.000 0.852 412 N CB -0.529 37.944 38.487 -0.024 0.000 1.003 412 N HN 0.536 nan 8.380 nan 0.000 0.424 413 L N 0.465 121.711 121.223 0.038 0.000 2.017 413 L HA -0.101 4.239 4.340 0.000 0.000 0.208 413 L C 2.210 179.137 176.870 0.096 0.000 1.073 413 L CA 0.850 55.752 54.840 0.103 0.000 0.745 413 L CB -0.483 41.660 42.059 0.139 0.000 0.894 413 L HN 0.119 nan 8.230 nan 0.000 0.432 414 L N -1.025 120.237 121.223 0.066 0.000 2.083 414 L HA -0.225 4.115 4.340 0.000 0.000 0.209 414 L C 2.648 179.551 176.870 0.054 0.000 1.083 414 L CA 1.318 56.195 54.840 0.061 0.000 0.752 414 L CB -0.338 41.749 42.059 0.047 0.000 0.899 414 L HN 0.304 nan 8.230 nan 0.000 0.433 415 M N -0.764 118.857 119.600 0.036 0.000 2.175 415 M HA -0.203 4.277 4.480 0.000 0.000 0.264 415 M C 2.256 178.581 176.300 0.041 0.000 1.063 415 M CA 1.629 56.949 55.300 0.033 0.000 1.119 415 M CB -0.275 32.329 32.600 0.006 0.000 1.377 415 M HN 0.220 nan 8.290 nan 0.000 0.415 416 L N -0.027 121.197 121.223 0.002 0.000 2.083 416 L HA -0.215 4.125 4.340 0.000 0.000 0.209 416 L C 2.320 179.268 176.870 0.129 0.000 1.083 416 L CA 1.057 55.889 54.840 -0.012 0.000 0.752 416 L CB -0.600 41.294 42.059 -0.275 0.000 0.899 416 L HN 0.344 nan 8.230 nan 0.000 0.433 417 L N -1.238 120.071 121.223 0.143 0.000 2.046 417 L HA -0.231 4.109 4.340 0.000 0.000 0.208 417 L C 2.814 179.721 176.870 0.062 0.000 1.077 417 L CA 1.329 56.244 54.840 0.125 0.000 0.747 417 L CB -0.641 41.477 42.059 0.098 0.000 0.896 417 L HN 0.257 nan 8.230 nan 0.000 0.432 418 S N -0.893 114.842 115.700 0.058 0.000 2.368 418 S HA -0.271 4.199 4.470 0.000 0.000 0.225 418 S C 2.044 176.670 174.600 0.043 0.000 1.030 418 S CA 1.516 59.723 58.200 0.011 0.000 0.999 418 S CB -0.245 62.991 63.200 0.059 0.000 0.844 418 S HN 0.550 nan 8.310 nan 0.000 0.459 419 H N 0.690 119.797 119.070 0.062 0.000 2.353 419 H HA 0.035 4.591 4.556 0.000 0.000 0.300 419 H C 1.907 177.279 175.328 0.072 0.000 1.090 419 H CA 1.870 57.990 56.048 0.120 0.000 1.327 419 H CB -0.545 29.252 29.762 0.057 0.000 1.383 419 H HN 0.237 nan 8.280 nan 0.000 0.508 420 V N 0.704 120.629 119.914 0.017 0.000 2.392 420 V HA -0.283 3.837 4.120 0.000 0.000 0.249 420 V C 2.616 178.637 176.094 -0.121 0.000 1.059 420 V CA 2.135 64.408 62.300 -0.044 0.000 1.051 420 V CB -0.589 31.269 31.823 0.058 0.000 0.658 420 V HN 0.340 nan 8.190 nan 0.000 0.455 421 R N -0.255 120.156 120.500 -0.148 0.000 2.083 421 R HA -0.187 4.153 4.340 0.000 0.000 0.237 421 R C 2.319 178.472 176.300 -0.245 0.000 1.137 421 R CA 1.892 57.855 56.100 -0.229 0.000 0.951 421 R CB -0.674 29.454 30.300 -0.286 0.000 0.851 421 R HN 0.619 nan 8.270 nan 0.000 0.434 422 H N 0.109 119.104 119.070 -0.125 0.000 2.353 422 H HA -0.082 4.474 4.556 0.000 0.000 0.300 422 H C 2.186 177.408 175.328 -0.176 0.000 1.090 422 H CA 1.940 57.907 56.048 -0.135 0.000 1.327 422 H CB -0.287 29.406 29.762 -0.115 0.000 1.383 422 H HN 0.277 nan 8.280 nan 0.000 0.508 423 I N 0.124 120.605 120.570 -0.147 0.000 2.226 423 I HA -0.263 3.907 4.170 0.000 0.000 0.245 423 I C 2.807 178.862 176.117 -0.103 0.000 1.100 423 I CA 1.206 62.422 61.300 -0.141 0.000 1.374 423 I CB -0.354 37.546 38.000 -0.168 0.000 1.057 423 I HN 0.145 nan 8.210 nan 0.000 0.413 424 S N 1.533 117.152 115.700 -0.134 0.000 2.359 424 S HA -0.239 4.231 4.470 0.000 0.000 0.223 424 S C 1.944 176.446 174.600 -0.163 0.000 1.039 424 S CA 2.065 60.156 58.200 -0.181 0.000 1.042 424 S CB -0.386 62.669 63.200 -0.243 0.000 0.915 424 S HN 0.416 nan 8.310 nan 0.000 0.439 425 N N 1.171 119.796 118.700 -0.125 0.000 2.094 425 N HA -0.115 4.625 4.740 0.000 0.000 0.191 425 N C 1.902 177.390 175.510 -0.037 0.000 1.023 425 N CA 1.477 54.480 53.050 -0.078 0.000 0.857 425 N CB -0.809 37.661 38.487 -0.028 0.000 1.013 425 N HN 0.453 nan 8.380 nan 0.000 0.426 426 K N 0.596 120.982 120.400 -0.024 0.000 2.057 426 K HA -0.022 4.299 4.320 0.000 0.000 0.207 426 K C 2.121 178.732 176.600 0.018 0.000 1.049 426 K CA 1.270 57.557 56.287 0.000 0.000 0.931 426 K CB -1.068 31.428 32.500 -0.008 0.000 0.714 426 K HN 0.438 nan 8.250 nan 0.000 0.440 427 G N 0.313 109.106 108.800 -0.011 0.000 2.418 427 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 427 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 427 G C 1.688 176.617 174.900 0.049 0.000 1.158 427 G CA 1.162 46.271 45.100 0.015 0.000 0.771 427 G HN 0.470 nan 8.290 nan 0.000 0.545 428 M N 0.169 119.758 119.600 -0.019 0.000 2.175 428 M HA -0.003 4.478 4.480 0.000 0.000 0.264 428 M C 2.427 178.761 176.300 0.056 0.000 1.063 428 M CA 1.489 56.798 55.300 0.016 0.000 1.119 428 M CB -0.340 32.230 32.600 -0.050 0.000 1.377 428 M HN 0.412 nan 8.290 nan 0.000 0.415 429 E N 0.119 120.345 120.200 0.043 0.000 2.085 429 E HA -0.286 4.064 4.350 0.000 0.000 0.194 429 E C 2.082 178.719 176.600 0.062 0.000 0.994 429 E CA 1.355 57.783 56.400 0.046 0.000 0.801 429 E CB -0.211 29.512 29.700 0.039 0.000 0.743 429 E HN 0.534 nan 8.360 nan 0.000 0.453 430 H N 0.344 119.412 119.070 -0.003 0.000 2.357 430 H HA -0.134 4.422 4.556 0.000 0.000 0.301 430 H C 2.277 177.605 175.328 0.000 0.000 1.082 430 H CA 1.510 57.554 56.048 -0.007 0.000 1.342 430 H CB -0.044 29.710 29.762 -0.013 0.000 1.389 430 H HN 0.281 nan 8.280 nan 0.000 0.511 431 L N 1.254 122.544 121.223 0.112 0.000 1.989 431 L HA -0.166 4.174 4.340 0.000 0.000 0.211 431 L C 2.657 179.521 176.870 -0.011 0.000 1.071 431 L CA 1.372 56.250 54.840 0.064 0.000 0.749 431 L CB -1.144 41.002 42.059 0.145 0.000 0.890 431 L HN 0.269 nan 8.230 nan 0.000 0.431 432 L N -1.234 119.997 121.223 0.014 0.000 2.079 432 L HA -0.248 4.092 4.340 0.000 0.000 0.210 432 L C 2.713 179.553 176.870 -0.051 0.000 1.081 432 L CA 1.549 56.386 54.840 -0.005 0.000 0.752 432 L CB -0.714 41.355 42.059 0.018 0.000 0.896 432 L HN 0.383 nan 8.230 nan 0.000 0.433 433 S N -0.582 115.064 115.700 -0.089 0.000 2.356 433 S HA -0.183 4.287 4.470 0.000 0.000 0.223 433 S C 2.107 176.615 174.600 -0.154 0.000 1.032 433 S CA 1.147 59.273 58.200 -0.124 0.000 1.005 433 S CB -0.013 63.090 63.200 -0.162 0.000 0.867 433 S HN 0.234 nan 8.310 nan 0.000 0.449 434 M N 1.458 120.924 119.600 -0.223 0.000 2.159 434 M HA -0.073 4.407 4.480 0.000 0.000 0.263 434 M C 2.180 178.414 176.300 -0.109 0.000 1.063 434 M CA 1.532 56.722 55.300 -0.183 0.000 1.110 434 M CB -1.272 31.209 32.600 -0.199 0.000 1.374 434 M HN 0.412 nan 8.290 nan 0.000 0.411 435 K N -0.253 120.092 120.400 -0.091 0.000 1.985 435 K HA -0.202 4.118 4.320 0.000 0.000 0.210 435 K C 2.346 178.904 176.600 -0.069 0.000 1.047 435 K CA 1.886 58.125 56.287 -0.079 0.000 0.932 435 K CB -0.366 32.095 32.500 -0.066 0.000 0.716 435 K HN 0.379 nan 8.250 nan 0.000 0.439 436 C N 1.816 121.080 119.300 -0.060 0.000 2.413 436 C HA -0.049 4.411 4.460 0.000 0.000 0.277 436 C C 2.020 176.982 174.990 -0.047 0.000 1.265 436 C CA 1.131 60.121 59.018 -0.047 0.000 1.752 436 C CB -0.694 27.023 27.740 -0.039 0.000 1.998 436 C HN 0.434 nan 8.230 nan 0.000 0.489 437 K N 0.368 120.734 120.400 -0.058 0.000 2.525 437 K HA 0.082 4.402 4.320 0.000 0.000 0.192 437 K C 0.401 176.973 176.600 -0.046 0.000 1.029 437 K CA 0.475 56.731 56.287 -0.051 0.000 1.029 437 K CB -0.440 32.022 32.500 -0.062 0.000 0.814 437 K HN 0.702 nan 8.250 nan 0.000 0.503 438 N N -0.375 118.295 118.700 -0.050 0.000 2.725 438 N HA -0.192 4.548 4.740 0.000 0.000 0.249 438 N C 0.517 176.003 175.510 -0.041 0.000 1.103 438 N CA 0.141 53.164 53.050 -0.044 0.000 0.707 438 N CB -1.360 37.109 38.487 -0.030 0.000 1.043 438 N HN -0.033 nan 8.380 nan 0.000 0.553 439 V N -0.807 119.077 119.914 -0.051 0.000 2.488 439 V HA 0.031 4.151 4.120 0.000 0.000 0.246 439 V C 0.968 177.041 176.094 -0.036 0.000 1.046 439 V CA 1.454 63.728 62.300 -0.043 0.000 1.053 439 V CB 0.585 32.373 31.823 -0.059 0.000 0.679 439 V HN 0.346 nan 8.190 nan 0.000 0.458 440 V N 0.412 120.294 119.914 -0.053 0.000 2.808 440 V HA 0.533 4.653 4.120 0.000 0.000 0.308 440 V C -2.721 173.308 176.094 -0.108 0.000 1.099 440 V CA -2.038 60.229 62.300 -0.055 0.000 0.920 440 V CB 2.606 34.403 31.823 -0.043 0.000 1.014 440 V HN 0.193 nan 8.190 nan 0.000 0.425 441 P HA 0.396 nan 4.420 nan 0.000 0.275 441 P C -1.334 175.678 177.300 -0.480 0.000 1.228 441 P CA -0.104 62.782 63.100 -0.358 0.000 0.786 441 P CB 0.990 32.454 31.700 -0.393 0.000 0.927 442 V N 3.297 122.858 119.914 -0.589 0.000 2.483 442 V HA 0.396 4.516 4.120 0.000 0.000 0.297 442 V C -0.781 175.013 176.094 -0.501 0.000 1.027 442 V CA -0.410 61.639 62.300 -0.418 0.000 0.855 442 V CB 0.769 32.481 31.823 -0.186 0.000 0.995 442 V HN 0.419 nan 8.190 nan 0.000 0.424 443 Y N 1.368 121.654 120.300 -0.022 0.000 2.598 443 Y HA 0.606 5.157 4.550 0.000 0.000 0.340 443 Y C 0.723 176.596 175.900 -0.044 0.000 1.038 443 Y CA -0.772 57.312 58.100 -0.027 0.000 1.100 443 Y CB 1.115 39.562 38.460 -0.021 0.000 1.281 443 Y HN 0.744 nan 8.280 nan 0.000 0.488 444 D N -0.612 119.875 120.400 0.145 0.000 3.528 444 D HA -0.304 4.336 4.640 0.000 0.000 0.163 444 D C 1.116 177.407 176.300 -0.016 0.000 1.069 444 D CA 1.268 55.297 54.000 0.049 0.000 1.082 444 D CB -0.640 40.184 40.800 0.041 0.000 0.538 444 D HN 0.541 nan 8.370 nan 0.000 0.579 445 L N 0.559 121.753 121.223 -0.050 0.000 2.056 445 L HA -0.009 4.331 4.340 0.000 0.000 0.207 445 L C 2.501 179.254 176.870 -0.194 0.000 1.078 445 L CA 1.741 56.516 54.840 -0.109 0.000 0.749 445 L CB -0.740 41.253 42.059 -0.110 0.000 0.901 445 L HN 0.508 nan 8.230 nan 0.000 0.433 446 L N -1.094 120.021 121.223 -0.180 0.000 2.046 446 L HA -0.176 4.164 4.340 0.000 0.000 0.208 446 L C 2.317 179.064 176.870 -0.205 0.000 1.077 446 L CA 1.709 56.392 54.840 -0.261 0.000 0.747 446 L CB -0.844 41.133 42.059 -0.136 0.000 0.896 446 L HN 0.353 nan 8.230 nan 0.000 0.432 447 L N 0.043 121.201 121.223 -0.110 0.000 1.989 447 L HA -0.256 4.084 4.340 0.000 0.000 0.211 447 L C 2.527 179.350 176.870 -0.078 0.000 1.071 447 L CA 2.338 57.134 54.840 -0.074 0.000 0.749 447 L CB -1.041 40.995 42.059 -0.038 0.000 0.890 447 L HN 0.565 nan 8.230 nan 0.000 0.431 448 E N -1.254 118.893 120.200 -0.089 0.000 2.097 448 E HA -0.270 4.080 4.350 0.000 0.000 0.196 448 E C 2.038 178.572 176.600 -0.110 0.000 1.000 448 E CA 1.815 58.168 56.400 -0.080 0.000 0.804 448 E CB -0.023 29.632 29.700 -0.074 0.000 0.740 448 E HN 0.431 nan 8.360 nan 0.000 0.454 449 M N -0.097 119.353 119.600 -0.250 0.000 2.254 449 M HA -0.065 4.415 4.480 0.000 0.000 0.265 449 M C 2.289 178.563 176.300 -0.043 0.000 1.066 449 M CA 0.751 55.837 55.300 -0.357 0.000 1.123 449 M CB -0.847 31.042 32.600 -1.184 0.000 1.388 449 M HN 0.207 nan 8.290 nan 0.000 0.425 450 L N 1.388 122.593 121.223 -0.029 0.000 2.027 450 L HA -0.121 4.219 4.340 0.000 0.000 0.206 450 L C 1.974 178.911 176.870 0.111 0.000 1.074 450 L CA 1.666 56.601 54.840 0.159 0.000 0.745 450 L CB -0.912 41.206 42.059 0.098 0.000 0.898 450 L HN 0.255 nan 8.230 nan 0.000 0.433 451 N N -0.067 118.660 118.700 0.045 0.000 2.258 451 N HA -0.170 4.570 4.740 0.000 0.000 0.187 451 N C 1.719 177.265 175.510 0.061 0.000 1.012 451 N CA 1.328 54.402 53.050 0.040 0.000 0.870 451 N CB -0.358 38.138 38.487 0.015 0.000 0.977 451 N HN 0.485 nan 8.380 nan 0.000 0.434 452 A N -0.241 122.628 122.820 0.081 0.000 2.066 452 A HA -0.093 4.227 4.320 0.000 0.000 0.218 452 A C 1.347 179.003 177.584 0.119 0.000 1.157 452 A CA 0.657 52.754 52.037 0.101 0.000 0.670 452 A CB -0.663 18.408 19.000 0.119 0.000 0.804 452 A HN 0.379 nan 8.150 nan 0.000 0.453 453 H N 0.000 119.153 119.070 0.138 0.000 2.539 453 H HA 0.000 4.556 4.556 0.000 0.000 0.296 453 H CA 0.000 56.112 56.048 0.107 0.000 1.023 453 H CB 0.000 29.835 29.762 0.121 0.000 1.292 453 H HN 0.000 nan 8.280 nan 0.000 0.496