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 3oll_1_B DATA FIRST_RESID 262 DATA SEQUENCE ALSPEQLVLT LLEAEPPHVL ISRPSAPFTE ASMMMSLTKL ADKELVHMIS DATA SEQUENCE WAKKIPGFVE LSLFDQVRLL ESCWMEVLMM GLMWRSIDHP GKLIFAPDLV DATA SEQUENCE LDRDEGKCVE GILEIFDMLL ATTSRFRELK LQHKEYLCVK AMILLNSSMY DATA SEQUENCE PLVTATXXXD SSRKLAHLLN AVTDALVWVI AKSGISSQQQ SMRLANLLML DATA SEQUENCE LSHVRHASNK GMEHLLNMKC KNVVPVXDLL 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 262 A HA 0.000 nan 4.320 nan 0.000 0.244 262 A C 0.000 177.540 177.584 -0.073 0.000 1.274 262 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 262 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 263 L N 0.936 122.113 121.223 -0.077 0.000 2.693 263 L HA 0.243 4.591 4.340 0.013 0.000 0.235 263 L C 1.255 178.036 176.870 -0.148 0.000 1.127 263 L CA 0.580 55.353 54.840 -0.111 0.000 0.914 263 L CB 0.672 42.663 42.059 -0.114 0.000 1.193 263 L HN 0.399 nan 8.230 nan 0.000 0.502 264 S N 0.789 116.399 115.700 -0.149 0.000 2.558 264 S HA 0.069 4.546 4.470 0.013 0.000 0.288 264 S C -1.288 173.120 174.600 -0.320 0.000 1.318 264 S CA -0.995 57.080 58.200 -0.208 0.000 1.056 264 S CB 0.976 64.073 63.200 -0.172 0.000 0.853 264 S HN -0.056 nan 8.310 nan 0.000 0.505 265 P HA -0.105 nan 4.420 nan 0.000 0.215 265 P C 1.326 178.150 177.300 -0.792 0.000 1.157 265 P CA 1.174 63.855 63.100 -0.698 0.000 0.868 265 P CB 0.025 31.043 31.700 -1.138 0.000 0.788 266 E N -0.519 119.106 120.200 -0.958 0.000 2.077 266 E HA -0.279 4.079 4.350 0.013 0.000 0.193 266 E C 2.195 178.669 176.600 -0.209 0.000 0.989 266 E CA 1.051 57.133 56.400 -0.531 0.000 0.800 266 E CB -0.204 29.343 29.700 -0.254 0.000 0.746 266 E HN -0.024 nan 8.360 nan 0.000 0.452 267 Q N 0.503 120.184 119.800 -0.199 0.000 2.084 267 Q HA -0.159 4.188 4.340 0.013 0.000 0.202 267 Q C 2.075 178.013 176.000 -0.105 0.000 0.978 267 Q CA 1.226 56.960 55.803 -0.115 0.000 0.844 267 Q CB -0.453 28.223 28.738 -0.104 0.000 0.898 267 Q HN 0.353 nan 8.270 nan 0.000 0.426 268 L N -0.567 120.570 121.223 -0.143 0.000 2.017 268 L HA -0.110 4.238 4.340 0.013 0.000 0.208 268 L C 2.163 178.983 176.870 -0.083 0.000 1.073 268 L CA 1.585 56.356 54.840 -0.115 0.000 0.745 268 L CB -0.886 41.091 42.059 -0.136 0.000 0.894 268 L HN 0.168 nan 8.230 nan 0.000 0.432 269 V N -0.513 119.359 119.914 -0.071 0.000 2.343 269 V HA -0.270 3.858 4.120 0.013 0.000 0.247 269 V C 2.495 178.587 176.094 -0.004 0.000 1.051 269 V CA 1.730 64.023 62.300 -0.011 0.000 1.036 269 V CB -0.680 31.200 31.823 0.094 0.000 0.654 269 V HN 0.518 nan 8.190 nan 0.000 0.451 270 L N -0.038 121.186 121.223 0.001 0.000 2.056 270 L HA -0.126 4.222 4.340 0.013 0.000 0.207 270 L C 2.453 179.325 176.870 0.003 0.000 1.078 270 L CA 2.415 57.265 54.840 0.016 0.000 0.749 270 L CB -1.004 41.065 42.059 0.017 0.000 0.901 270 L HN 0.342 nan 8.230 nan 0.000 0.433 271 T N 0.154 114.696 114.554 -0.020 0.000 2.684 271 T HA -0.214 4.144 4.350 0.013 0.000 0.267 271 T C 1.955 176.642 174.700 -0.022 0.000 1.036 271 T CA 2.026 64.110 62.100 -0.026 0.000 1.148 271 T CB -0.412 68.427 68.868 -0.047 0.000 0.863 271 T HN 0.324 nan 8.240 nan 0.000 0.436 272 L N 0.253 121.456 121.223 -0.033 0.000 2.046 272 L HA -0.067 4.281 4.340 0.013 0.000 0.208 272 L C 2.489 179.370 176.870 0.018 0.000 1.077 272 L CA 0.814 55.643 54.840 -0.019 0.000 0.747 272 L CB -0.634 41.393 42.059 -0.054 0.000 0.896 272 L HN 0.221 nan 8.230 nan 0.000 0.432 273 L N 0.126 121.354 121.223 0.007 0.000 2.042 273 L HA -0.220 4.128 4.340 0.013 0.000 0.210 273 L C 2.330 179.249 176.870 0.083 0.000 1.076 273 L CA 1.842 56.709 54.840 0.046 0.000 0.749 273 L CB -0.423 41.676 42.059 0.067 0.000 0.893 273 L HN 0.206 nan 8.230 nan 0.000 0.432 274 E N -0.740 119.498 120.200 0.063 0.000 2.347 274 E HA -0.055 4.302 4.350 0.013 0.000 0.196 274 E C 1.961 178.609 176.600 0.080 0.000 1.008 274 E CA 0.673 57.113 56.400 0.066 0.000 0.852 274 E CB -0.155 29.572 29.700 0.045 0.000 0.783 274 E HN 0.647 nan 8.360 nan 0.000 0.505 275 A N 1.103 123.980 122.820 0.094 0.000 2.169 275 A HA -0.035 4.293 4.320 0.013 0.000 0.212 275 A C 0.776 178.527 177.584 0.279 0.000 1.153 275 A CA 0.090 52.216 52.037 0.148 0.000 0.756 275 A CB 0.139 19.187 19.000 0.081 0.000 0.813 275 A HN 0.008 nan 8.150 nan 0.000 0.471 276 E N 1.805 122.123 120.200 0.196 0.000 2.529 276 E HA 0.096 4.453 4.350 0.013 0.000 0.259 276 E C -2.075 174.569 176.600 0.073 0.000 0.966 276 E CA -0.935 55.537 56.400 0.119 0.000 0.937 276 E CB 0.336 30.095 29.700 0.099 0.000 0.923 276 E HN 0.383 nan 8.360 nan 0.000 0.468 277 P HA 0.211 nan 4.420 nan 0.000 0.274 277 P C -2.354 174.893 177.300 -0.089 0.000 1.246 277 P CA -1.115 61.976 63.100 -0.015 0.000 0.795 277 P CB -0.322 31.346 31.700 -0.053 0.000 1.006 278 P HA 0.099 nan 4.420 nan 0.000 0.272 278 P C -0.202 177.000 177.300 -0.163 0.000 1.230 278 P CA 0.071 63.105 63.100 -0.110 0.000 0.788 278 P CB 0.326 31.932 31.700 -0.156 0.000 0.949 279 H N -0.057 118.980 119.070 -0.055 0.000 2.899 279 H HA 0.153 4.717 4.556 0.013 0.000 0.303 279 H C 0.003 175.293 175.328 -0.064 0.000 1.042 279 H CA -0.299 55.724 56.048 -0.042 0.000 1.479 279 H CB 0.588 30.337 29.762 -0.022 0.000 1.493 279 H HN 0.111 nan 8.280 nan 0.000 0.534 280 V N 6.303 126.236 119.914 0.032 0.000 2.498 280 V HA 0.085 4.213 4.120 0.013 0.000 0.279 280 V C 0.633 176.758 176.094 0.052 0.000 1.048 280 V CA -0.444 61.862 62.300 0.009 0.000 0.967 280 V CB 1.033 32.864 31.823 0.013 0.000 0.988 280 V HN 0.494 nan 8.190 nan 0.000 0.473 281 L N 6.534 127.780 121.223 0.038 0.000 2.289 281 L HA 0.662 5.010 4.340 0.013 0.000 0.285 281 L C -0.291 176.603 176.870 0.040 0.000 1.049 281 L CA -0.103 54.760 54.840 0.037 0.000 0.804 281 L CB 1.313 43.385 42.059 0.021 0.000 1.195 281 L HN 0.556 nan 8.230 nan 0.000 0.428 282 I N 1.081 121.679 120.570 0.046 0.000 2.918 282 I HA 0.441 4.619 4.170 0.013 0.000 0.301 282 I C -0.859 175.284 176.117 0.043 0.000 1.312 282 I CA 0.019 61.346 61.300 0.045 0.000 1.007 282 I CB 2.543 40.577 38.000 0.057 0.000 1.281 282 I HN 0.565 nan 8.210 nan 0.000 0.440 283 S N 3.708 119.428 115.700 0.033 0.000 2.638 283 S HA 0.621 5.099 4.470 0.013 0.000 0.302 283 S C -0.701 173.912 174.600 0.023 0.000 1.096 283 S CA -0.767 57.446 58.200 0.023 0.000 0.953 283 S CB 1.827 65.028 63.200 0.001 0.000 1.107 283 S HN 0.537 nan 8.310 nan 0.000 0.503 284 R N 1.305 121.804 120.500 -0.002 0.000 2.643 284 R HA 0.267 4.615 4.340 0.013 0.000 0.270 284 R C -2.410 173.795 176.300 -0.159 0.000 1.061 284 R CA -1.027 55.021 56.100 -0.087 0.000 1.107 284 R CB -0.347 29.852 30.300 -0.168 0.000 0.999 284 R HN 0.340 nan 8.270 nan 0.000 0.460 285 P HA 0.014 nan 4.420 nan 0.000 0.270 285 P C 0.005 177.181 177.300 -0.207 0.000 1.223 285 P CA 0.045 63.028 63.100 -0.194 0.000 0.785 285 P CB 0.706 32.282 31.700 -0.206 0.000 0.923 286 S N 0.183 115.807 115.700 -0.128 0.000 2.370 286 S HA -0.070 4.408 4.470 0.013 0.000 0.226 286 S C 1.049 175.576 174.600 -0.121 0.000 1.033 286 S CA 1.358 59.494 58.200 -0.107 0.000 1.011 286 S CB -0.521 62.640 63.200 -0.066 0.000 0.852 286 S HN 0.711 nan 8.310 nan 0.000 0.457 287 A N 2.112 124.859 122.820 -0.121 0.000 2.322 287 A HA 0.563 4.891 4.320 0.013 0.000 0.269 287 A C -2.406 175.087 177.584 -0.153 0.000 1.094 287 A CA -1.598 50.378 52.037 -0.102 0.000 0.807 287 A CB -0.406 18.555 19.000 -0.065 0.000 1.047 287 A HN 0.126 nan 8.150 nan 0.000 0.487 288 P HA 0.095 nan 4.420 nan 0.000 0.265 288 P C -0.529 176.746 177.300 -0.042 0.000 1.187 288 P CA 0.249 63.301 63.100 -0.080 0.000 0.766 288 P CB 0.043 31.737 31.700 -0.011 0.000 0.820 289 F N 1.260 121.212 119.950 0.002 0.000 2.553 289 F HA 0.152 4.687 4.527 0.013 0.000 0.356 289 F C 1.629 177.428 175.800 -0.001 0.000 1.142 289 F CA 0.557 58.558 58.000 0.001 0.000 1.322 289 F CB -0.084 38.918 39.000 0.004 0.000 1.126 289 F HN 0.259 nan 8.300 nan 0.000 0.599 290 T N -1.223 113.483 114.554 0.253 0.000 2.927 290 T HA 0.294 4.652 4.350 0.013 0.000 0.286 290 T C 0.906 175.656 174.700 0.083 0.000 1.040 290 T CA -0.660 61.515 62.100 0.125 0.000 1.010 290 T CB 1.526 70.444 68.868 0.082 0.000 1.177 290 T HN 0.693 nan 8.240 nan 0.000 0.546 291 E N 0.391 120.610 120.200 0.032 0.000 2.085 291 E HA -0.181 4.177 4.350 0.013 0.000 0.194 291 E C 2.211 178.814 176.600 0.006 0.000 0.994 291 E CA 1.477 57.875 56.400 -0.003 0.000 0.801 291 E CB -0.583 29.113 29.700 -0.006 0.000 0.743 291 E HN 0.750 nan 8.360 nan 0.000 0.453 292 A N 0.853 123.688 122.820 0.026 0.000 1.877 292 A HA -0.204 4.124 4.320 0.013 0.000 0.216 292 A C 2.391 180.007 177.584 0.052 0.000 1.186 292 A CA 2.244 54.299 52.037 0.029 0.000 0.620 292 A CB -0.858 18.159 19.000 0.029 0.000 0.822 292 A HN 0.474 nan 8.150 nan 0.000 0.443 293 S N -0.937 114.822 115.700 0.099 0.000 2.428 293 S HA -0.116 4.362 4.470 0.013 0.000 0.230 293 S C 2.047 176.777 174.600 0.216 0.000 1.014 293 S CA 1.456 59.756 58.200 0.168 0.000 0.957 293 S CB -0.487 62.832 63.200 0.198 0.000 0.784 293 S HN 0.552 nan 8.310 nan 0.000 0.499 294 M N 0.428 120.074 119.600 0.078 0.000 2.156 294 M HA 0.024 4.511 4.480 0.013 0.000 0.264 294 M C 1.975 178.185 176.300 -0.151 0.000 1.067 294 M CA 1.403 56.527 55.300 -0.293 0.000 1.131 294 M CB -0.212 32.016 32.600 -0.620 0.000 1.368 294 M HN 0.237 nan 8.290 nan 0.000 0.416 295 M N -0.254 119.307 119.600 -0.066 0.000 2.159 295 M HA -0.203 4.285 4.480 0.013 0.000 0.263 295 M C 2.267 178.568 176.300 0.001 0.000 1.063 295 M CA 1.669 56.956 55.300 -0.022 0.000 1.110 295 M CB -1.250 31.354 32.600 0.008 0.000 1.374 295 M HN 0.465 nan 8.290 nan 0.000 0.411 296 M N 0.314 119.928 119.600 0.023 0.000 2.086 296 M HA -0.106 4.382 4.480 0.013 0.000 0.261 296 M C 2.194 178.516 176.300 0.037 0.000 1.067 296 M CA 1.826 57.148 55.300 0.036 0.000 1.116 296 M CB -0.431 32.199 32.600 0.050 0.000 1.348 296 M HN 0.129 nan 8.290 nan 0.000 0.407 297 S N 0.411 116.144 115.700 0.054 0.000 2.368 297 S HA -0.081 4.397 4.470 0.013 0.000 0.225 297 S C 1.861 176.450 174.600 -0.018 0.000 1.030 297 S CA 1.591 59.821 58.200 0.049 0.000 0.999 297 S CB -0.636 62.643 63.200 0.131 0.000 0.844 297 S HN 0.546 nan 8.310 nan 0.000 0.459 298 L N 1.358 122.528 121.223 -0.088 0.000 2.093 298 L HA -0.109 4.239 4.340 0.013 0.000 0.208 298 L C 2.933 179.802 176.870 -0.003 0.000 1.085 298 L CA 1.572 56.338 54.840 -0.123 0.000 0.755 298 L CB -1.271 40.674 42.059 -0.191 0.000 0.904 298 L HN 0.486 nan 8.230 nan 0.000 0.435 299 T N -2.894 111.672 114.554 0.020 0.000 2.857 299 T HA -0.191 4.167 4.350 0.013 0.000 0.266 299 T C 1.864 176.590 174.700 0.042 0.000 1.048 299 T CA 0.873 63.003 62.100 0.050 0.000 1.139 299 T CB -0.147 68.750 68.868 0.048 0.000 0.874 299 T HN 0.172 nan 8.240 nan 0.000 0.455 300 K N 0.377 120.797 120.400 0.034 0.000 2.063 300 K HA -0.067 4.261 4.320 0.013 0.000 0.208 300 K C 2.221 178.849 176.600 0.047 0.000 1.048 300 K CA 1.257 57.565 56.287 0.035 0.000 0.928 300 K CB -0.367 32.154 32.500 0.035 0.000 0.713 300 K HN 0.286 nan 8.250 nan 0.000 0.442 301 L N 0.858 122.113 121.223 0.053 0.000 2.017 301 L HA -0.088 4.260 4.340 0.013 0.000 0.208 301 L C 2.188 179.114 176.870 0.093 0.000 1.073 301 L CA 2.133 57.018 54.840 0.075 0.000 0.745 301 L CB -0.855 41.256 42.059 0.087 0.000 0.894 301 L HN 0.214 nan 8.230 nan 0.000 0.432 302 A N -0.690 122.192 122.820 0.103 0.000 1.908 302 A HA -0.318 4.010 4.320 0.013 0.000 0.218 302 A C 2.100 179.726 177.584 0.071 0.000 1.181 302 A CA 2.052 54.165 52.037 0.127 0.000 0.627 302 A CB -1.168 17.939 19.000 0.177 0.000 0.818 302 A HN 0.620 nan 8.150 nan 0.000 0.445 303 D N -0.943 119.477 120.400 0.033 0.000 2.123 303 D HA -0.191 4.457 4.640 0.013 0.000 0.196 303 D C 2.027 178.335 176.300 0.014 0.000 0.992 303 D CA 1.619 55.611 54.000 -0.013 0.000 0.833 303 D CB 0.003 40.795 40.800 -0.014 0.000 0.954 303 D HN 0.164 nan 8.370 nan 0.000 0.455 304 K N 0.788 121.221 120.400 0.055 0.000 2.057 304 K HA -0.090 4.238 4.320 0.013 0.000 0.206 304 K C 1.979 178.679 176.600 0.167 0.000 1.050 304 K CA 1.141 57.491 56.287 0.106 0.000 0.935 304 K CB -0.294 32.271 32.500 0.109 0.000 0.715 304 K HN 0.365 nan 8.250 nan 0.000 0.439 305 E N 0.386 120.662 120.200 0.126 0.000 2.118 305 E HA -0.166 4.192 4.350 0.013 0.000 0.195 305 E C 2.127 178.793 176.600 0.110 0.000 0.992 305 E CA 0.881 57.357 56.400 0.126 0.000 0.804 305 E CB -0.102 29.655 29.700 0.095 0.000 0.741 305 E HN 0.207 nan 8.360 nan 0.000 0.458 306 L N 0.492 121.751 121.223 0.060 0.000 2.042 306 L HA -0.215 4.133 4.340 0.013 0.000 0.210 306 L C 2.478 179.344 176.870 -0.005 0.000 1.076 306 L CA 0.838 55.681 54.840 0.004 0.000 0.749 306 L CB -0.376 41.611 42.059 -0.122 0.000 0.893 306 L HN 0.066 nan 8.230 nan 0.000 0.432 307 V N -0.749 119.149 119.914 -0.026 0.000 2.287 307 V HA -0.345 3.783 4.120 0.013 0.000 0.248 307 V C 2.440 178.439 176.094 -0.158 0.000 1.053 307 V CA 1.830 64.062 62.300 -0.113 0.000 1.027 307 V CB -0.808 30.911 31.823 -0.173 0.000 0.646 307 V HN 0.491 nan 8.190 nan 0.000 0.447 308 H N -1.276 117.811 119.070 0.028 0.000 2.462 308 H HA -0.049 4.515 4.556 0.013 0.000 0.292 308 H C 2.216 177.591 175.328 0.079 0.000 1.049 308 H CA 1.701 57.775 56.048 0.044 0.000 1.334 308 H CB -0.070 29.709 29.762 0.028 0.000 1.404 308 H HN 0.387 nan 8.280 nan 0.000 0.544 309 M N 0.579 120.271 119.600 0.154 0.000 2.213 309 M HA -0.145 4.343 4.480 0.013 0.000 0.263 309 M C 1.546 177.989 176.300 0.239 0.000 1.062 309 M CA 1.157 56.575 55.300 0.197 0.000 1.105 309 M CB 0.116 32.805 32.600 0.148 0.000 1.385 309 M HN 0.057 nan 8.290 nan 0.000 0.417 310 I N -0.144 120.491 120.570 0.108 0.000 2.252 310 I HA -0.190 3.988 4.170 0.013 0.000 0.245 310 I C 2.388 178.527 176.117 0.036 0.000 1.102 310 I CA 1.179 62.512 61.300 0.055 0.000 1.385 310 I CB -1.807 36.204 38.000 0.019 0.000 1.064 310 I HN 0.257 nan 8.210 nan 0.000 0.414 311 S N 0.119 115.852 115.700 0.056 0.000 2.368 311 S HA -0.234 4.243 4.470 0.013 0.000 0.225 311 S C 1.696 176.344 174.600 0.079 0.000 1.030 311 S CA 1.360 59.594 58.200 0.057 0.000 0.999 311 S CB -0.575 62.666 63.200 0.068 0.000 0.844 311 S HN 0.639 nan 8.310 nan 0.000 0.459 312 W N 2.734 124.000 121.300 -0.056 0.000 2.333 312 W HA -0.209 4.458 4.660 0.011 0.000 0.316 312 W C 2.437 178.850 176.519 -0.177 0.000 1.215 312 W CA 1.509 58.800 57.345 -0.090 0.000 1.278 312 W CB -0.888 28.526 29.460 -0.077 0.000 1.154 312 W HN 0.229 nan 8.180 nan 0.000 0.486 313 A N 0.635 123.184 122.820 -0.452 0.000 1.940 313 A HA -0.249 4.079 4.320 0.013 0.000 0.219 313 A C 1.943 178.996 177.584 -0.885 0.000 1.176 313 A CA 2.179 53.545 52.037 -1.119 0.000 0.631 313 A CB -0.823 17.519 19.000 -1.097 0.000 0.814 313 A HN 0.447 nan 8.150 nan 0.000 0.446 314 K N -0.389 119.790 120.400 -0.367 0.000 2.362 314 K HA -0.072 4.256 4.320 0.013 0.000 0.200 314 K C 1.623 178.168 176.600 -0.091 0.000 1.046 314 K CA 1.268 57.518 56.287 -0.062 0.000 0.952 314 K CB -0.061 32.450 32.500 0.019 0.000 0.753 314 K HN 0.445 nan 8.250 nan 0.000 0.466 315 K N 0.458 120.741 120.400 -0.195 0.000 2.400 315 K HA 0.108 4.435 4.320 0.013 0.000 0.194 315 K C 0.294 176.775 176.600 -0.198 0.000 1.033 315 K CA 0.152 56.349 56.287 -0.150 0.000 1.021 315 K CB 0.248 32.685 32.500 -0.105 0.000 0.808 315 K HN 0.076 nan 8.250 nan 0.000 0.505 316 I N 3.580 123.955 120.570 -0.325 0.000 2.533 316 I HA 0.037 4.215 4.170 0.013 0.000 0.284 316 I C -2.216 173.836 176.117 -0.108 0.000 1.109 316 I CA -2.257 58.874 61.300 -0.282 0.000 1.412 316 I CB 0.375 38.104 38.000 -0.450 0.000 1.396 316 I HN -0.204 nan 8.210 nan 0.000 0.543 317 P HA 0.042 nan 4.420 nan 0.000 0.263 317 P C 0.829 178.128 177.300 -0.003 0.000 1.195 317 P CA 0.637 63.714 63.100 -0.038 0.000 0.762 317 P CB 0.627 32.298 31.700 -0.049 0.000 0.799 318 G N 2.757 111.567 108.800 0.016 0.000 2.258 318 G HA2 -0.380 3.588 3.960 0.013 0.000 0.233 318 G HA3 -0.380 3.588 3.960 0.013 0.000 0.233 318 G C 0.850 175.767 174.900 0.028 0.000 1.006 318 G CA 0.180 45.292 45.100 0.022 0.000 0.620 318 G HN 0.484 nan 8.290 nan 0.000 0.511 319 F N 2.363 122.259 119.950 -0.089 0.000 2.134 319 F HA -0.003 4.531 4.527 0.012 0.000 0.299 319 F C 2.653 178.413 175.800 -0.067 0.000 1.097 319 F CA 2.921 60.864 58.000 -0.095 0.000 1.264 319 F CB -0.156 38.751 39.000 -0.154 0.000 1.001 319 F HN 0.493 nan 8.300 nan 0.000 0.479 320 V N -2.362 117.571 119.914 0.031 0.000 3.510 320 V HA -0.039 4.089 4.120 0.013 0.000 0.270 320 V C 1.303 177.343 176.094 -0.090 0.000 1.201 320 V CA 1.458 63.731 62.300 -0.045 0.000 1.166 320 V CB -0.904 30.943 31.823 0.040 0.000 0.825 320 V HN 0.388 nan 8.190 nan 0.000 0.484 321 E N 0.468 120.615 120.200 -0.089 0.000 2.474 321 E HA 0.304 4.662 4.350 0.013 0.000 0.194 321 E C 0.610 177.145 176.600 -0.108 0.000 1.041 321 E CA -0.241 56.114 56.400 -0.075 0.000 0.874 321 E CB 0.173 29.848 29.700 -0.043 0.000 0.914 321 E HN 0.604 nan 8.360 nan 0.000 0.498 322 L N 1.619 122.730 121.223 -0.186 0.000 2.476 322 L HA 0.070 4.418 4.340 0.013 0.000 0.264 322 L C 0.871 177.645 176.870 -0.161 0.000 1.224 322 L CA -0.523 54.201 54.840 -0.194 0.000 0.821 322 L CB 0.320 42.186 42.059 -0.322 0.000 1.101 322 L HN 0.078 nan 8.230 nan 0.000 0.488 323 S N 0.822 116.463 115.700 -0.098 0.000 2.563 323 S HA -0.029 4.449 4.470 0.013 0.000 0.284 323 S C 0.846 175.410 174.600 -0.059 0.000 1.331 323 S CA -0.577 57.596 58.200 -0.045 0.000 1.047 323 S CB 0.688 63.897 63.200 0.015 0.000 0.859 323 S HN 0.555 nan 8.310 nan 0.000 0.514 324 L N 2.217 123.427 121.223 -0.022 0.000 2.127 324 L HA 0.035 4.382 4.340 0.013 0.000 0.211 324 L C 1.938 178.815 176.870 0.012 0.000 1.089 324 L CA 1.718 56.544 54.840 -0.024 0.000 0.757 324 L CB -1.053 41.009 42.059 0.005 0.000 0.899 324 L HN 0.869 nan 8.230 nan 0.000 0.434 325 F N 0.123 120.030 119.950 -0.072 0.000 2.171 325 F HA -0.216 4.319 4.527 0.012 0.000 0.300 325 F C 2.024 177.783 175.800 -0.068 0.000 1.090 325 F CA 1.848 59.814 58.000 -0.057 0.000 1.293 325 F CB -0.138 38.831 39.000 -0.051 0.000 1.013 325 F HN 0.189 nan 8.300 nan 0.000 0.486 326 D N -0.224 120.214 120.400 0.064 0.000 2.149 326 D HA -0.133 4.514 4.640 0.013 0.000 0.201 326 D C 2.209 178.413 176.300 -0.160 0.000 0.972 326 D CA 1.001 54.979 54.000 -0.037 0.000 0.835 326 D CB -0.401 40.388 40.800 -0.019 0.000 0.966 326 D HN 0.433 nan 8.370 nan 0.000 0.476 327 Q N 0.225 119.872 119.800 -0.255 0.000 2.045 327 Q HA -0.127 4.221 4.340 0.013 0.000 0.206 327 Q C 2.303 178.304 176.000 0.001 0.000 0.991 327 Q CA 1.152 56.778 55.803 -0.295 0.000 0.851 327 Q CB -0.154 28.354 28.738 -0.383 0.000 0.911 327 Q HN 0.157 nan 8.270 nan 0.000 0.418 328 V N 0.694 120.553 119.914 -0.091 0.000 2.343 328 V HA -0.266 3.862 4.120 0.013 0.000 0.247 328 V C 2.323 178.352 176.094 -0.108 0.000 1.051 328 V CA 2.028 64.275 62.300 -0.089 0.000 1.036 328 V CB -0.531 31.187 31.823 -0.176 0.000 0.654 328 V HN 0.298 nan 8.190 nan 0.000 0.451 329 R N -0.318 120.044 120.500 -0.231 0.000 2.092 329 R HA -0.085 4.263 4.340 0.013 0.000 0.231 329 R C 2.264 178.550 176.300 -0.024 0.000 1.119 329 R CA 1.376 57.361 56.100 -0.192 0.000 0.970 329 R CB -0.247 29.875 30.300 -0.296 0.000 0.864 329 R HN 0.439 nan 8.270 nan 0.000 0.440 330 L N 0.413 121.658 121.223 0.036 0.000 2.046 330 L HA -0.199 4.149 4.340 0.013 0.000 0.208 330 L C 2.336 179.310 176.870 0.173 0.000 1.077 330 L CA 1.214 56.128 54.840 0.124 0.000 0.747 330 L CB -0.356 41.831 42.059 0.214 0.000 0.896 330 L HN 0.257 nan 8.230 nan 0.000 0.432 331 L N -0.642 120.704 121.223 0.204 0.000 2.093 331 L HA -0.186 4.161 4.340 0.013 0.000 0.208 331 L C 2.488 179.541 176.870 0.306 0.000 1.085 331 L CA 1.160 56.143 54.840 0.237 0.000 0.755 331 L CB -0.444 41.736 42.059 0.201 0.000 0.904 331 L HN 0.253 nan 8.230 nan 0.000 0.435 332 E N -0.501 119.837 120.200 0.231 0.000 2.153 332 E HA -0.170 4.188 4.350 0.013 0.000 0.194 332 E C 2.091 178.886 176.600 0.326 0.000 0.988 332 E CA 1.319 57.912 56.400 0.322 0.000 0.811 332 E CB -0.020 29.776 29.700 0.159 0.000 0.746 332 E HN 0.340 nan 8.360 nan 0.000 0.466 333 S N -0.287 115.525 115.700 0.188 0.000 2.562 333 S HA -0.041 4.436 4.470 0.013 0.000 0.221 333 S C 1.616 176.264 174.600 0.080 0.000 0.975 333 S CA 0.732 59.001 58.200 0.116 0.000 0.918 333 S CB 0.134 63.379 63.200 0.076 0.000 0.772 333 S HN 0.533 nan 8.310 nan 0.000 0.531 334 C N -0.866 118.498 119.300 0.106 0.000 4.027 334 C HA 0.357 4.824 4.460 0.013 0.000 0.351 334 C C 2.171 177.187 174.990 0.044 0.000 1.634 334 C CA -0.810 58.244 59.018 0.061 0.000 1.897 334 C CB -1.291 26.520 27.740 0.119 0.000 2.949 334 C HN 0.772 nan 8.230 nan 0.000 0.684 335 W N 1.682 123.027 121.300 0.074 0.000 2.358 335 W HA -0.084 4.584 4.660 0.013 0.000 0.303 335 W C 1.969 178.512 176.519 0.040 0.000 1.208 335 W CA 1.277 58.657 57.345 0.059 0.000 1.274 335 W CB -1.242 28.253 29.460 0.057 0.000 1.138 335 W HN 0.358 nan 8.180 nan 0.000 0.515 336 M N 1.971 121.121 119.600 -0.750 0.000 2.132 336 M HA -0.123 4.365 4.480 0.013 0.000 0.263 336 M C 2.119 178.295 176.300 -0.207 0.000 1.065 336 M CA 2.097 57.040 55.300 -0.594 0.000 1.122 336 M CB -0.603 31.447 32.600 -0.916 0.000 1.365 336 M HN 0.010 nan 8.290 nan 0.000 0.411 337 E N -0.989 119.110 120.200 -0.169 0.000 2.097 337 E HA -0.204 4.153 4.350 0.013 0.000 0.196 337 E C 1.916 178.510 176.600 -0.010 0.000 1.000 337 E CA 1.770 58.139 56.400 -0.051 0.000 0.804 337 E CB -0.357 29.333 29.700 -0.017 0.000 0.740 337 E HN 0.389 nan 8.360 nan 0.000 0.454 338 V N 1.375 121.292 119.914 0.004 0.000 2.453 338 V HA -0.216 3.912 4.120 0.013 0.000 0.247 338 V C 2.268 178.340 176.094 -0.036 0.000 1.048 338 V CA 1.221 63.502 62.300 -0.031 0.000 1.049 338 V CB -0.387 31.419 31.823 -0.028 0.000 0.672 338 V HN 0.264 nan 8.190 nan 0.000 0.457 339 L N -1.072 120.173 121.223 0.037 0.000 2.042 339 L HA -0.246 4.102 4.340 0.013 0.000 0.210 339 L C 2.541 179.429 176.870 0.029 0.000 1.076 339 L CA 1.858 56.733 54.840 0.058 0.000 0.749 339 L CB -0.470 41.680 42.059 0.151 0.000 0.893 339 L HN 0.320 nan 8.230 nan 0.000 0.432 340 M N -1.477 118.137 119.600 0.022 0.000 2.132 340 M HA -0.235 4.253 4.480 0.013 0.000 0.263 340 M C 2.355 178.674 176.300 0.031 0.000 1.065 340 M CA 1.626 56.937 55.300 0.018 0.000 1.122 340 M CB -0.270 32.345 32.600 0.026 0.000 1.365 340 M HN 0.227 nan 8.290 nan 0.000 0.411 341 M N 0.651 120.277 119.600 0.043 0.000 2.108 341 M HA -0.073 4.414 4.480 0.013 0.000 0.261 341 M C 1.994 178.368 176.300 0.125 0.000 1.066 341 M CA 1.983 57.331 55.300 0.079 0.000 1.107 341 M CB -0.901 31.723 32.600 0.040 0.000 1.356 341 M HN 0.252 nan 8.290 nan 0.000 0.406 342 G N -0.078 108.765 108.800 0.072 0.000 2.418 342 G HA2 -0.218 3.750 3.960 0.013 0.000 0.217 342 G HA3 -0.218 3.750 3.960 0.013 0.000 0.217 342 G C 1.419 176.339 174.900 0.033 0.000 1.158 342 G CA 1.104 46.256 45.100 0.088 0.000 0.771 342 G HN 0.499 nan 8.290 nan 0.000 0.545 343 L N 0.422 121.624 121.223 -0.036 0.000 2.046 343 L HA 0.037 4.384 4.340 0.013 0.000 0.208 343 L C 2.851 179.640 176.870 -0.135 0.000 1.077 343 L CA 1.713 56.462 54.840 -0.153 0.000 0.747 343 L CB -0.363 41.537 42.059 -0.266 0.000 0.896 343 L HN 0.234 nan 8.230 nan 0.000 0.432 344 M N -1.917 117.655 119.600 -0.046 0.000 2.080 344 M HA -0.286 4.202 4.480 0.013 0.000 0.260 344 M C 2.254 178.544 176.300 -0.017 0.000 1.068 344 M CA 2.322 57.622 55.300 0.000 0.000 1.109 344 M CB -0.856 31.814 32.600 0.117 0.000 1.342 344 M HN 0.594 nan 8.290 nan 0.000 0.405 345 W N 1.732 122.898 121.300 -0.223 0.000 2.358 345 W HA -0.187 4.481 4.660 0.013 0.000 0.303 345 W C 2.009 178.374 176.519 -0.256 0.000 1.208 345 W CA 1.424 58.541 57.345 -0.380 0.000 1.274 345 W CB -0.306 28.620 29.460 -0.890 0.000 1.138 345 W HN 0.194 nan 8.180 nan 0.000 0.515 346 R N 0.004 120.369 120.500 -0.226 0.000 2.148 346 R HA -0.085 4.263 4.340 0.013 0.000 0.227 346 R C 2.064 178.239 176.300 -0.208 0.000 1.103 346 R CA 1.579 57.539 56.100 -0.232 0.000 0.983 346 R CB -0.396 29.847 30.300 -0.096 0.000 0.874 346 R HN 0.015 nan 8.270 nan 0.000 0.451 347 S N 0.511 116.097 115.700 -0.190 0.000 2.556 347 S HA 0.103 4.581 4.470 0.013 0.000 0.216 347 S C 1.556 176.083 174.600 -0.123 0.000 0.970 347 S CA -0.144 57.989 58.200 -0.113 0.000 0.912 347 S CB 0.189 63.295 63.200 -0.156 0.000 0.790 347 S HN 0.260 nan 8.310 nan 0.000 0.504 348 I N 1.797 122.215 120.570 -0.253 0.000 2.361 348 I HA -0.167 4.011 4.170 0.013 0.000 0.251 348 I C 0.523 176.482 176.117 -0.262 0.000 1.133 348 I CA 1.316 62.471 61.300 -0.242 0.000 1.413 348 I CB 0.142 37.934 38.000 -0.346 0.000 1.073 348 I HN 0.100 nan 8.210 nan 0.000 0.424 349 D N -0.440 119.725 120.400 -0.393 0.000 2.358 349 D HA 0.094 4.742 4.640 0.013 0.000 0.224 349 D C -0.337 175.538 176.300 -0.707 0.000 1.123 349 D CA 0.337 54.030 54.000 -0.512 0.000 0.833 349 D CB -0.033 40.422 40.800 -0.575 0.000 0.946 349 D HN 0.473 nan 8.370 nan 0.000 0.505 350 H N 0.073 119.064 119.070 -0.132 0.000 2.348 350 H HA 0.259 4.823 4.556 0.013 0.000 0.232 350 H C -2.387 172.891 175.328 -0.083 0.000 1.419 350 H CA -1.609 54.378 56.048 -0.102 0.000 1.416 350 H CB 0.731 30.425 29.762 -0.113 0.000 1.510 350 H HN -0.130 nan 8.280 nan 0.000 0.507 351 P HA 0.013 nan 4.420 nan 0.000 0.264 351 P C 1.204 178.508 177.300 0.007 0.000 1.183 351 P CA 1.177 64.271 63.100 -0.011 0.000 0.763 351 P CB 0.736 32.424 31.700 -0.020 0.000 0.807 352 G N 1.382 110.184 108.800 0.003 0.000 2.179 352 G HA2 -0.248 3.720 3.960 0.013 0.000 0.260 352 G HA3 -0.248 3.720 3.960 0.013 0.000 0.260 352 G C -0.038 174.865 174.900 0.004 0.000 0.977 352 G CA 0.058 45.164 45.100 0.011 0.000 0.641 352 G HN 0.581 nan 8.290 nan 0.000 0.533 353 K N -0.617 119.774 120.400 -0.015 0.000 2.385 353 K HA 0.747 5.075 4.320 0.013 0.000 0.248 353 K C -0.585 175.943 176.600 -0.119 0.000 0.955 353 K CA -0.918 55.342 56.287 -0.045 0.000 0.816 353 K CB 2.171 34.652 32.500 -0.032 0.000 1.250 353 K HN 0.073 nan 8.250 nan 0.000 0.434 354 L N 3.376 124.488 121.223 -0.186 0.000 2.319 354 L HA 0.392 4.739 4.340 0.013 0.000 0.281 354 L C -0.507 176.176 176.870 -0.311 0.000 1.005 354 L CA -0.884 53.733 54.840 -0.372 0.000 0.828 354 L CB 1.157 42.829 42.059 -0.646 0.000 1.227 354 L HN 0.453 nan 8.230 nan 0.000 0.415 355 I N 3.827 124.211 120.570 -0.311 0.000 2.224 355 I HA 0.038 4.216 4.170 0.013 0.000 0.293 355 I C 0.881 176.883 176.117 -0.191 0.000 1.155 355 I CA 0.166 61.350 61.300 -0.193 0.000 1.297 355 I CB -0.325 37.562 38.000 -0.188 0.000 1.487 355 I HN 0.600 nan 8.210 nan 0.000 0.564 356 F N 3.000 122.905 119.950 -0.075 0.000 2.134 356 F HA -0.011 4.525 4.527 0.014 0.000 0.299 356 F C 1.448 177.245 175.800 -0.006 0.000 1.097 356 F CA 1.135 59.112 58.000 -0.039 0.000 1.264 356 F CB 0.137 39.119 39.000 -0.030 0.000 1.001 356 F HN 0.505 nan 8.300 nan 0.000 0.479 357 A N -1.871 121.045 122.820 0.160 0.000 2.599 357 A HA 0.498 4.826 4.320 0.013 0.000 0.290 357 A C -2.094 175.511 177.584 0.035 0.000 1.101 357 A CA -1.012 51.081 52.037 0.094 0.000 0.674 357 A CB 0.194 19.256 19.000 0.104 0.000 1.277 357 A HN -0.160 nan 8.150 nan 0.000 0.419 358 P HA -0.091 nan 4.420 nan 0.000 0.218 358 P C 0.297 177.580 177.300 -0.029 0.000 1.148 358 P CA 1.458 64.532 63.100 -0.044 0.000 0.822 358 P CB 0.296 31.959 31.700 -0.062 0.000 0.784 359 D N -1.381 119.019 120.400 0.001 0.000 2.424 359 D HA 0.150 4.798 4.640 0.013 0.000 0.220 359 D C -0.272 176.052 176.300 0.041 0.000 1.150 359 D CA 0.005 54.010 54.000 0.009 0.000 0.831 359 D CB 0.385 41.188 40.800 0.005 0.000 0.981 359 D HN 0.052 nan 8.370 nan 0.000 0.500 360 L N 1.403 122.666 121.223 0.067 0.000 2.489 360 L HA 0.256 4.604 4.340 0.013 0.000 0.257 360 L C -1.443 175.518 176.870 0.152 0.000 1.215 360 L CA -0.430 54.484 54.840 0.124 0.000 0.915 360 L CB 1.414 43.557 42.059 0.139 0.000 1.146 360 L HN -0.346 nan 8.230 nan 0.000 0.494 361 V N 4.891 124.865 119.914 0.101 0.000 2.293 361 V HA 0.406 4.534 4.120 0.013 0.000 0.275 361 V C 0.115 176.265 176.094 0.094 0.000 1.021 361 V CA -0.441 61.894 62.300 0.058 0.000 0.815 361 V CB 1.493 33.294 31.823 -0.035 0.000 1.025 361 V HN 0.423 nan 8.190 nan 0.000 0.448 362 L N 3.970 125.276 121.223 0.137 0.000 2.276 362 L HA 0.479 4.827 4.340 0.013 0.000 0.286 362 L C 0.085 177.002 176.870 0.078 0.000 1.061 362 L CA -0.602 54.322 54.840 0.140 0.000 0.807 362 L CB 1.185 43.355 42.059 0.185 0.000 1.177 362 L HN 0.494 nan 8.230 nan 0.000 0.429 363 D N 2.320 122.777 120.400 0.095 0.000 2.399 363 D HA 0.011 4.659 4.640 0.013 0.000 0.241 363 D C 1.093 177.470 176.300 0.128 0.000 1.133 363 D CA -0.180 53.869 54.000 0.082 0.000 0.890 363 D CB 1.078 41.924 40.800 0.078 0.000 1.201 363 D HN 0.358 nan 8.370 nan 0.000 0.432 364 R N 1.893 122.459 120.500 0.110 0.000 2.113 364 R HA -0.217 4.131 4.340 0.013 0.000 0.244 364 R C 0.524 176.952 176.300 0.213 0.000 1.142 364 R CA 1.669 57.879 56.100 0.183 0.000 0.953 364 R CB -0.256 30.114 30.300 0.117 0.000 0.860 364 R HN 0.431 nan 8.270 nan 0.000 0.438 365 D N 0.685 121.162 120.400 0.128 0.000 2.263 365 D HA -0.120 4.527 4.640 0.013 0.000 0.208 365 D C 1.605 177.960 176.300 0.093 0.000 0.971 365 D CA 0.850 54.906 54.000 0.093 0.000 0.867 365 D CB -0.155 40.684 40.800 0.066 0.000 0.929 365 D HN 0.513 nan 8.370 nan 0.000 0.492 366 E N 0.010 120.294 120.200 0.139 0.000 2.333 366 E HA -0.080 4.278 4.350 0.013 0.000 0.198 366 E C 2.047 178.675 176.600 0.047 0.000 1.007 366 E CA 0.647 57.118 56.400 0.117 0.000 0.845 366 E CB -0.147 29.646 29.700 0.155 0.000 0.766 366 E HN 0.261 nan 8.360 nan 0.000 0.507 367 G N 1.662 110.488 108.800 0.043 0.000 2.498 367 G HA2 -0.254 3.714 3.960 0.013 0.000 0.219 367 G HA3 -0.254 3.714 3.960 0.013 0.000 0.219 367 G C 1.339 176.083 174.900 -0.260 0.000 1.119 367 G CA 0.284 45.148 45.100 -0.393 0.000 0.766 367 G HN 0.165 nan 8.290 nan 0.000 0.552 368 K N -0.350 119.987 120.400 -0.104 0.000 2.360 368 K HA -0.040 4.288 4.320 0.013 0.000 0.201 368 K C 2.273 178.831 176.600 -0.069 0.000 1.046 368 K CA 0.638 56.882 56.287 -0.073 0.000 0.945 368 K CB -0.260 32.225 32.500 -0.024 0.000 0.750 368 K HN 0.321 nan 8.250 nan 0.000 0.464 369 C N 0.540 119.793 119.300 -0.079 0.000 2.422 369 C HA -0.016 4.452 4.460 0.013 0.000 0.279 369 C C 1.046 175.988 174.990 -0.080 0.000 1.305 369 C CA 0.075 59.055 59.018 -0.064 0.000 1.757 369 C CB -0.246 27.448 27.740 -0.076 0.000 1.962 369 C HN 0.065 nan 8.230 nan 0.000 0.499 370 V N 1.668 121.505 119.914 -0.128 0.000 2.409 370 V HA 0.225 4.353 4.120 0.013 0.000 0.291 370 V C -0.106 175.956 176.094 -0.053 0.000 1.020 370 V CA -0.660 61.588 62.300 -0.087 0.000 0.848 370 V CB 1.421 33.177 31.823 -0.112 0.000 0.990 370 V HN 0.504 nan 8.190 nan 0.000 0.430 371 E N 3.843 124.042 120.200 -0.003 0.000 2.480 371 E HA 0.347 4.705 4.350 0.013 0.000 0.258 371 E C 1.131 177.785 176.600 0.090 0.000 0.984 371 E CA 0.565 56.973 56.400 0.013 0.000 0.930 371 E CB 0.321 30.021 29.700 -0.000 0.000 0.936 371 E HN 1.130 nan 8.360 nan 0.000 0.466 372 G N 3.589 112.408 108.800 0.031 0.000 2.234 372 G HA2 -0.348 3.620 3.960 0.013 0.000 0.260 372 G HA3 -0.348 3.620 3.960 0.013 0.000 0.260 372 G C 0.653 175.495 174.900 -0.098 0.000 0.987 372 G CA 0.286 45.422 45.100 0.060 0.000 0.625 372 G HN 0.660 nan 8.290 nan 0.000 0.532 373 I N -0.016 120.393 120.570 -0.268 0.000 2.876 373 I HA 0.128 4.306 4.170 0.013 0.000 0.264 373 I C 2.462 178.253 176.117 -0.543 0.000 1.204 373 I CA 1.039 61.988 61.300 -0.584 0.000 1.485 373 I CB 0.012 37.558 38.000 -0.758 0.000 1.103 373 I HN 0.299 nan 8.210 nan 0.000 0.446 374 L N 0.978 121.976 121.223 -0.374 0.000 2.046 374 L HA -0.242 4.106 4.340 0.013 0.000 0.208 374 L C 2.340 179.164 176.870 -0.077 0.000 1.077 374 L CA 1.965 56.657 54.840 -0.248 0.000 0.747 374 L CB -0.647 41.334 42.059 -0.130 0.000 0.896 374 L HN 0.263 nan 8.230 nan 0.000 0.432 375 E N -0.312 119.852 120.200 -0.061 0.000 2.085 375 E HA -0.259 4.099 4.350 0.013 0.000 0.194 375 E C 2.213 178.834 176.600 0.035 0.000 0.994 375 E CA 1.903 58.303 56.400 0.000 0.000 0.801 375 E CB -0.226 29.474 29.700 0.001 0.000 0.743 375 E HN 0.652 nan 8.360 nan 0.000 0.453 376 I N 0.262 120.833 120.570 0.003 0.000 2.315 376 I HA -0.230 3.948 4.170 0.013 0.000 0.248 376 I C 2.025 178.283 176.117 0.236 0.000 1.117 376 I CA 0.582 61.927 61.300 0.075 0.000 1.404 376 I CB -0.274 37.730 38.000 0.007 0.000 1.071 376 I HN 0.123 nan 8.210 nan 0.000 0.419 377 F N 1.325 121.269 119.950 -0.010 0.000 2.134 377 F HA -0.220 4.315 4.527 0.013 0.000 0.299 377 F C 2.333 178.141 175.800 0.013 0.000 1.097 377 F CA 1.153 59.162 58.000 0.015 0.000 1.264 377 F CB -1.073 37.941 39.000 0.023 0.000 1.001 377 F HN 0.142 nan 8.300 nan 0.000 0.479 378 D N -0.334 120.192 120.400 0.210 0.000 2.144 378 D HA -0.172 4.476 4.640 0.013 0.000 0.199 378 D C 2.453 178.809 176.300 0.093 0.000 0.984 378 D CA 1.072 55.144 54.000 0.119 0.000 0.834 378 D CB -0.361 40.488 40.800 0.081 0.000 0.955 378 D HN 0.238 nan 8.370 nan 0.000 0.465 379 M N -0.106 119.553 119.600 0.100 0.000 2.086 379 M HA -0.129 4.359 4.480 0.013 0.000 0.261 379 M C 2.297 178.653 176.300 0.093 0.000 1.067 379 M CA 1.146 56.503 55.300 0.095 0.000 1.116 379 M CB -0.248 32.419 32.600 0.112 0.000 1.348 379 M HN -0.005 nan 8.290 nan 0.000 0.407 380 L N -0.149 121.128 121.223 0.091 0.000 2.056 380 L HA -0.197 4.151 4.340 0.013 0.000 0.207 380 L C 2.354 179.244 176.870 0.032 0.000 1.078 380 L CA 1.075 55.949 54.840 0.056 0.000 0.749 380 L CB -0.585 41.480 42.059 0.010 0.000 0.901 380 L HN 0.304 nan 8.230 nan 0.000 0.433 381 L N -0.536 120.702 121.223 0.024 0.000 2.083 381 L HA -0.187 4.161 4.340 0.013 0.000 0.209 381 L C 2.804 179.688 176.870 0.023 0.000 1.083 381 L CA 1.130 55.976 54.840 0.009 0.000 0.752 381 L CB -0.636 41.433 42.059 0.016 0.000 0.899 381 L HN 0.241 nan 8.230 nan 0.000 0.433 382 A N -0.690 122.151 122.820 0.036 0.000 1.897 382 A HA -0.152 4.176 4.320 0.013 0.000 0.215 382 A C 2.349 179.938 177.584 0.009 0.000 1.181 382 A CA 2.048 54.101 52.037 0.026 0.000 0.620 382 A CB -0.780 18.244 19.000 0.038 0.000 0.821 382 A HN 0.360 nan 8.150 nan 0.000 0.443 383 T N -0.107 114.464 114.554 0.028 0.000 2.821 383 T HA -0.100 4.258 4.350 0.013 0.000 0.267 383 T C 1.978 176.688 174.700 0.017 0.000 1.046 383 T CA 1.808 63.888 62.100 -0.032 0.000 1.139 383 T CB -0.515 68.382 68.868 0.049 0.000 0.871 383 T HN 0.537 nan 8.240 nan 0.000 0.454 384 T N 2.040 116.659 114.554 0.108 0.000 2.684 384 T HA -0.118 4.240 4.350 0.013 0.000 0.267 384 T C 2.391 177.149 174.700 0.096 0.000 1.036 384 T CA 1.536 63.727 62.100 0.151 0.000 1.148 384 T CB -0.454 68.446 68.868 0.054 0.000 0.863 384 T HN 0.322 nan 8.240 nan 0.000 0.436 385 S N 0.676 116.393 115.700 0.028 0.000 2.382 385 S HA -0.078 4.400 4.470 0.013 0.000 0.228 385 S C 2.122 176.715 174.600 -0.011 0.000 1.027 385 S CA 0.993 59.196 58.200 0.004 0.000 0.991 385 S CB -0.217 62.979 63.200 -0.007 0.000 0.823 385 S HN 0.269 nan 8.310 nan 0.000 0.469 386 R N 1.044 121.504 120.500 -0.067 0.000 2.075 386 R HA 0.051 4.398 4.340 0.013 0.000 0.232 386 R C 1.607 177.850 176.300 -0.093 0.000 1.126 386 R CA 1.417 57.431 56.100 -0.143 0.000 0.963 386 R CB -0.945 29.173 30.300 -0.302 0.000 0.858 386 R HN 0.340 nan 8.270 nan 0.000 0.435 387 F N 0.616 120.565 119.950 -0.001 0.000 2.171 387 F HA -0.029 4.504 4.527 0.010 0.000 0.300 387 F C 2.464 178.278 175.800 0.023 0.000 1.090 387 F CA 1.587 59.606 58.000 0.031 0.000 1.293 387 F CB -0.563 38.481 39.000 0.073 0.000 1.013 387 F HN 0.083 nan 8.300 nan 0.000 0.486 388 R N 0.591 121.187 120.500 0.160 0.000 2.081 388 R HA -0.200 4.148 4.340 0.013 0.000 0.235 388 R C 2.209 178.532 176.300 0.040 0.000 1.131 388 R CA 1.829 57.963 56.100 0.057 0.000 0.960 388 R CB -0.402 29.898 30.300 0.001 0.000 0.856 388 R HN 0.365 nan 8.270 nan 0.000 0.436 389 E N 0.348 120.565 120.200 0.028 0.000 2.106 389 E HA -0.150 4.207 4.350 0.013 0.000 0.192 389 E C 1.846 178.460 176.600 0.023 0.000 0.984 389 E CA 0.880 57.285 56.400 0.010 0.000 0.806 389 E CB 0.015 29.709 29.700 -0.010 0.000 0.750 389 E HN 0.392 nan 8.360 nan 0.000 0.458 390 L N 0.328 121.579 121.223 0.047 0.000 2.551 390 L HA -0.007 4.341 4.340 0.013 0.000 0.228 390 L C 0.156 177.078 176.870 0.086 0.000 1.153 390 L CA 0.313 55.193 54.840 0.066 0.000 0.851 390 L CB -0.147 41.971 42.059 0.099 0.000 0.959 390 L HN 0.026 nan 8.230 nan 0.000 0.451 391 K N 0.484 120.936 120.400 0.087 0.000 3.257 391 K HA -0.199 4.129 4.320 0.013 0.000 0.270 391 K C -0.229 176.450 176.600 0.132 0.000 0.984 391 K CA 0.292 56.630 56.287 0.085 0.000 0.739 391 K CB -1.695 30.835 32.500 0.049 0.000 1.351 391 K HN 0.081 nan 8.250 nan 0.000 0.463 392 L N 1.277 122.620 121.223 0.200 0.000 2.540 392 L HA -0.030 4.318 4.340 0.013 0.000 0.276 392 L C 0.424 177.460 176.870 0.276 0.000 1.212 392 L CA 0.913 55.897 54.840 0.238 0.000 0.893 392 L CB 0.421 42.650 42.059 0.285 0.000 1.138 392 L HN 0.179 nan 8.230 nan 0.000 0.491 393 Q N 2.985 122.891 119.800 0.178 0.000 2.221 393 Q HA 0.076 4.424 4.340 0.013 0.000 0.242 393 Q C 0.581 176.644 176.000 0.105 0.000 0.940 393 Q CA -0.380 55.533 55.803 0.183 0.000 0.896 393 Q CB 1.096 29.893 28.738 0.099 0.000 1.226 393 Q HN 0.772 nan 8.270 nan 0.000 0.463 394 H N 2.026 121.125 119.070 0.049 0.000 2.319 394 H HA -0.138 4.426 4.556 0.013 0.000 0.299 394 H C 1.104 176.340 175.328 -0.152 0.000 1.092 394 H CA 2.268 58.203 56.048 -0.188 0.000 1.302 394 H CB 0.519 30.317 29.762 0.061 0.000 1.373 394 H HN 0.396 nan 8.280 nan 0.000 0.497 395 K N 0.370 120.721 120.400 -0.082 0.000 2.148 395 K HA -0.074 4.253 4.320 0.013 0.000 0.204 395 K C 2.285 178.808 176.600 -0.127 0.000 1.050 395 K CA 1.411 57.624 56.287 -0.123 0.000 0.942 395 K CB 0.043 32.542 32.500 -0.002 0.000 0.724 395 K HN 0.509 nan 8.250 nan 0.000 0.446 396 E N -0.693 119.457 120.200 -0.084 0.000 2.051 396 E HA -0.235 4.123 4.350 0.013 0.000 0.192 396 E C 1.785 178.292 176.600 -0.154 0.000 0.991 396 E CA 1.294 57.652 56.400 -0.071 0.000 0.799 396 E CB -0.294 29.402 29.700 -0.007 0.000 0.748 396 E HN 0.363 nan 8.360 nan 0.000 0.449 397 Y N 1.789 121.847 120.300 -0.403 0.000 2.114 397 Y HA -0.274 4.284 4.550 0.012 0.000 0.282 397 Y C 1.885 177.512 175.900 -0.455 0.000 1.165 397 Y CA 1.571 59.331 58.100 -0.566 0.000 1.148 397 Y CB -0.372 37.425 38.460 -1.105 0.000 0.972 397 Y HN -0.055 nan 8.280 nan 0.000 0.504 398 L N -0.932 119.880 121.223 -0.686 0.000 2.046 398 L HA -0.291 4.057 4.340 0.013 0.000 0.208 398 L C 2.670 179.323 176.870 -0.360 0.000 1.077 398 L CA 1.484 55.949 54.840 -0.626 0.000 0.747 398 L CB -0.965 40.854 42.059 -0.399 0.000 0.896 398 L HN 0.372 nan 8.230 nan 0.000 0.432 399 C N -1.206 117.953 119.300 -0.235 0.000 2.440 399 C HA -0.100 4.368 4.460 0.013 0.000 0.278 399 C C 2.825 177.743 174.990 -0.121 0.000 1.295 399 C CA 0.287 59.225 59.018 -0.132 0.000 1.738 399 C CB -0.491 27.211 27.740 -0.064 0.000 1.987 399 C HN 0.340 nan 8.230 nan 0.000 0.492 400 V N 1.005 120.826 119.914 -0.155 0.000 2.358 400 V HA -0.205 3.923 4.120 0.013 0.000 0.246 400 V C 2.538 178.563 176.094 -0.115 0.000 1.047 400 V CA 1.994 64.238 62.300 -0.094 0.000 1.035 400 V CB -0.610 31.170 31.823 -0.072 0.000 0.658 400 V HN 0.566 nan 8.190 nan 0.000 0.452 401 K N 0.182 120.427 120.400 -0.258 0.000 2.097 401 K HA -0.140 4.188 4.320 0.013 0.000 0.205 401 K C 2.177 178.810 176.600 0.056 0.000 1.050 401 K CA 1.427 57.595 56.287 -0.198 0.000 0.938 401 K CB -0.286 31.913 32.500 -0.502 0.000 0.718 401 K HN 0.428 nan 8.250 nan 0.000 0.442 402 A N 1.000 123.855 122.820 0.057 0.000 1.933 402 A HA -0.156 4.172 4.320 0.013 0.000 0.218 402 A C 2.080 179.683 177.584 0.032 0.000 1.175 402 A CA 1.566 53.648 52.037 0.076 0.000 0.628 402 A CB -0.437 18.544 19.000 -0.031 0.000 0.814 402 A HN 0.327 nan 8.150 nan 0.000 0.444 403 M N -0.721 118.885 119.600 0.011 0.000 2.159 403 M HA -0.097 4.391 4.480 0.013 0.000 0.263 403 M C 2.018 178.347 176.300 0.048 0.000 1.063 403 M CA 1.388 56.701 55.300 0.022 0.000 1.110 403 M CB -0.527 32.082 32.600 0.015 0.000 1.374 403 M HN 0.399 nan 8.290 nan 0.000 0.411 404 I N 0.128 120.733 120.570 0.059 0.000 2.163 404 I HA -0.315 3.863 4.170 0.013 0.000 0.243 404 I C 2.422 178.599 176.117 0.100 0.000 1.085 404 I CA 1.099 62.445 61.300 0.076 0.000 1.347 404 I CB -0.424 37.616 38.000 0.068 0.000 1.044 404 I HN 0.279 nan 8.210 nan 0.000 0.408 405 L N 0.644 121.950 121.223 0.138 0.000 2.046 405 L HA -0.172 4.175 4.340 0.013 0.000 0.208 405 L C 2.118 179.051 176.870 0.105 0.000 1.077 405 L CA 1.935 56.857 54.840 0.137 0.000 0.747 405 L CB -0.348 41.765 42.059 0.090 0.000 0.896 405 L HN 0.150 nan 8.230 nan 0.000 0.432 406 L N -0.816 120.452 121.223 0.076 0.000 2.509 406 L HA 0.021 4.369 4.340 0.013 0.000 0.222 406 L C 1.158 178.066 176.870 0.064 0.000 1.123 406 L CA 0.365 55.249 54.840 0.073 0.000 0.856 406 L CB -0.460 41.626 42.059 0.045 0.000 0.985 406 L HN 0.378 nan 8.230 nan 0.000 0.456 407 N N 0.457 119.194 118.700 0.063 0.000 3.271 407 N HA 0.151 4.899 4.740 0.013 0.000 0.303 407 N C -0.742 174.805 175.510 0.061 0.000 1.415 407 N CA -0.092 52.992 53.050 0.057 0.000 1.159 407 N CB 0.444 38.963 38.487 0.053 0.000 1.432 407 N HN 0.049 nan 8.380 nan 0.000 0.521 408 S N -0.388 115.349 115.700 0.062 0.000 2.671 408 S HA 0.260 4.738 4.470 0.013 0.000 0.299 408 S C -0.390 174.245 174.600 0.059 0.000 1.116 408 S CA -0.606 57.631 58.200 0.061 0.000 0.912 408 S CB 1.848 65.085 63.200 0.062 0.000 1.130 408 S HN 0.337 nan 8.310 nan 0.000 0.501 409 S N 1.498 117.239 115.700 0.068 0.000 2.549 409 S HA 0.221 4.698 4.470 0.013 0.000 0.286 409 S C -0.219 174.409 174.600 0.046 0.000 1.314 409 S CA -0.060 58.192 58.200 0.088 0.000 1.062 409 S CB -0.227 63.060 63.200 0.146 0.000 0.865 409 S HN 0.514 nan 8.310 nan 0.000 0.498 410 M N 5.905 125.532 119.600 0.046 0.000 3.200 410 M HA 0.160 4.648 4.480 0.013 0.000 0.335 410 M C -0.788 175.510 176.300 -0.004 0.000 1.446 410 M CA -0.655 54.633 55.300 -0.020 0.000 0.691 410 M CB -0.839 31.769 32.600 0.014 0.000 1.409 410 M HN 0.731 nan 8.290 nan 0.000 0.488 411 Y N 0.406 120.737 120.300 0.053 0.000 2.702 411 Y HA 0.499 5.056 4.550 0.012 0.000 0.336 411 Y C -2.372 173.558 175.900 0.050 0.000 1.235 411 Y CA -2.031 56.095 58.100 0.044 0.000 1.492 411 Y CB -0.842 37.640 38.460 0.036 0.000 1.308 411 Y HN 0.241 nan 8.280 nan 0.000 0.589 412 P HA 0.313 nan 4.420 nan 0.000 0.275 412 P C -1.175 176.219 177.300 0.158 0.000 1.227 412 P CA -0.175 63.004 63.100 0.130 0.000 0.781 412 P CB 1.018 32.770 31.700 0.087 0.000 0.906 413 L N 1.134 122.391 121.223 0.057 0.000 2.250 413 L HA 0.687 5.035 4.340 0.013 0.000 0.252 413 L C -0.567 176.273 176.870 -0.050 0.000 1.054 413 L CA -1.156 53.712 54.840 0.046 0.000 0.856 413 L CB 0.778 42.871 42.059 0.057 0.000 1.443 413 L HN -0.033 nan 8.230 nan 0.000 0.427 414 V N 0.110 119.983 119.914 -0.068 0.000 2.334 414 V HA 0.620 4.747 4.120 0.013 0.000 0.281 414 V C -0.060 175.921 176.094 -0.188 0.000 1.016 414 V CA -0.275 61.966 62.300 -0.099 0.000 0.832 414 V CB 1.176 32.974 31.823 -0.041 0.000 0.999 414 V HN 0.954 nan 8.190 nan 0.000 0.439 415 T N 1.798 116.190 114.554 -0.270 0.000 2.940 415 T HA 0.690 5.048 4.350 0.013 0.000 0.288 415 T C 1.092 175.682 174.700 -0.183 0.000 1.033 415 T CA 0.005 61.904 62.100 -0.334 0.000 1.033 415 T CB 2.167 70.682 68.868 -0.589 0.000 1.079 415 T HN 0.582 nan 8.240 nan 0.000 0.496 416 A N 1.725 124.463 122.820 -0.138 0.000 1.968 416 A HA 0.214 4.542 4.320 0.013 0.000 0.217 416 A C 1.686 179.224 177.584 -0.077 0.000 1.169 416 A CA 1.200 53.188 52.037 -0.082 0.000 0.638 416 A CB -1.734 17.234 19.000 -0.054 0.000 0.812 416 A HN 1.630 nan 8.150 nan 0.000 0.446 422 S N -0.626 115.057 115.700 -0.028 0.000 2.382 422 S HA -0.087 4.391 4.470 0.013 0.000 0.228 422 S C 1.771 176.361 174.600 -0.016 0.000 1.027 422 S CA 2.197 60.380 58.200 -0.029 0.000 0.991 422 S CB -0.076 63.106 63.200 -0.030 0.000 0.823 422 S HN 0.273 nan 8.310 nan 0.000 0.469 423 S N 1.304 117.000 115.700 -0.006 0.000 2.382 423 S HA 0.001 4.479 4.470 0.013 0.000 0.228 423 S C 1.938 176.545 174.600 0.012 0.000 1.027 423 S CA 0.838 59.042 58.200 0.007 0.000 0.991 423 S CB -0.275 62.931 63.200 0.011 0.000 0.823 423 S HN 0.515 nan 8.310 nan 0.000 0.469 424 R N 1.081 121.584 120.500 0.004 0.000 2.092 424 R HA 0.029 4.376 4.340 0.013 0.000 0.231 424 R C 2.420 178.736 176.300 0.026 0.000 1.119 424 R CA 1.070 57.175 56.100 0.010 0.000 0.970 424 R CB -0.193 30.100 30.300 -0.012 0.000 0.864 424 R HN 0.303 nan 8.270 nan 0.000 0.440 425 K N 0.827 121.233 120.400 0.010 0.000 2.057 425 K HA -0.166 4.161 4.320 0.013 0.000 0.207 425 K C 2.038 178.671 176.600 0.055 0.000 1.049 425 K CA 1.065 57.369 56.287 0.028 0.000 0.931 425 K CB -0.128 32.367 32.500 -0.008 0.000 0.714 425 K HN -0.005 nan 8.250 nan 0.000 0.440 426 L N 0.793 122.032 121.223 0.027 0.000 2.017 426 L HA -0.123 4.225 4.340 0.013 0.000 0.208 426 L C 2.143 179.039 176.870 0.044 0.000 1.073 426 L CA 2.156 57.013 54.840 0.029 0.000 0.745 426 L CB -0.781 41.288 42.059 0.018 0.000 0.894 426 L HN 0.221 nan 8.230 nan 0.000 0.432 427 A N -1.411 121.440 122.820 0.052 0.000 1.902 427 A HA -0.317 4.010 4.320 0.013 0.000 0.217 427 A C 2.286 179.913 177.584 0.072 0.000 1.181 427 A CA 1.853 53.922 52.037 0.054 0.000 0.623 427 A CB -1.110 17.922 19.000 0.052 0.000 0.818 427 A HN 0.733 nan 8.150 nan 0.000 0.443 428 H N -0.821 118.244 119.070 -0.007 0.000 2.352 428 H HA -0.102 4.462 4.556 0.014 0.000 0.299 428 H C 1.761 177.081 175.328 -0.014 0.000 1.097 428 H CA 1.872 57.912 56.048 -0.012 0.000 1.311 428 H CB -0.197 29.555 29.762 -0.017 0.000 1.377 428 H HN 0.323 nan 8.280 nan 0.000 0.504 429 L N -0.355 120.855 121.223 -0.022 0.000 2.027 429 L HA -0.047 4.300 4.340 0.013 0.000 0.206 429 L C 2.233 179.057 176.870 -0.077 0.000 1.074 429 L CA 1.358 56.152 54.840 -0.077 0.000 0.745 429 L CB -0.924 41.133 42.059 -0.004 0.000 0.898 429 L HN 0.415 nan 8.230 nan 0.000 0.433 430 L N -0.118 121.087 121.223 -0.031 0.000 2.083 430 L HA -0.188 4.159 4.340 0.013 0.000 0.209 430 L C 2.181 179.027 176.870 -0.040 0.000 1.083 430 L CA 1.622 56.448 54.840 -0.022 0.000 0.752 430 L CB -1.033 41.029 42.059 0.006 0.000 0.899 430 L HN 0.339 nan 8.230 nan 0.000 0.433 431 N N 0.184 118.852 118.700 -0.054 0.000 2.120 431 N HA -0.139 4.609 4.740 0.013 0.000 0.188 431 N C 1.845 177.294 175.510 -0.103 0.000 1.024 431 N CA 1.584 54.596 53.050 -0.063 0.000 0.852 431 N CB -0.491 37.962 38.487 -0.056 0.000 1.003 431 N HN 0.528 nan 8.380 nan 0.000 0.424 432 A N 0.476 123.190 122.820 -0.176 0.000 1.902 432 A HA -0.067 4.261 4.320 0.013 0.000 0.217 432 A C 2.454 179.970 177.584 -0.114 0.000 1.181 432 A CA 1.277 53.207 52.037 -0.179 0.000 0.623 432 A CB -0.695 18.152 19.000 -0.256 0.000 0.818 432 A HN 0.113 nan 8.150 nan 0.000 0.443 433 V N -0.193 119.667 119.914 -0.091 0.000 2.427 433 V HA -0.197 3.931 4.120 0.013 0.000 0.248 433 V C 2.698 178.773 176.094 -0.032 0.000 1.051 433 V CA 2.332 64.595 62.300 -0.062 0.000 1.048 433 V CB -1.255 30.535 31.823 -0.054 0.000 0.666 433 V HN 0.606 nan 8.190 nan 0.000 0.456 434 T N -0.346 114.193 114.554 -0.025 0.000 2.708 434 T HA -0.208 4.150 4.350 0.013 0.000 0.266 434 T C 1.682 176.389 174.700 0.011 0.000 1.037 434 T CA 1.706 63.804 62.100 -0.002 0.000 1.146 434 T CB -0.401 68.467 68.868 0.000 0.000 0.865 434 T HN 0.435 nan 8.240 nan 0.000 0.435 435 D N 1.281 121.677 120.400 -0.007 0.000 2.133 435 D HA -0.065 4.583 4.640 0.013 0.000 0.195 435 D C 2.340 178.669 176.300 0.049 0.000 0.997 435 D CA 1.332 55.337 54.000 0.009 0.000 0.840 435 D CB -0.456 40.323 40.800 -0.034 0.000 0.947 435 D HN 0.418 nan 8.370 nan 0.000 0.452 436 A N 0.564 123.394 122.820 0.015 0.000 1.902 436 A HA -0.138 4.190 4.320 0.013 0.000 0.217 436 A C 2.167 179.855 177.584 0.173 0.000 1.181 436 A CA 1.036 53.114 52.037 0.068 0.000 0.623 436 A CB -0.697 18.294 19.000 -0.015 0.000 0.818 436 A HN 0.258 nan 8.150 nan 0.000 0.443 437 L N 0.002 121.279 121.223 0.089 0.000 2.046 437 L HA -0.099 4.249 4.340 0.013 0.000 0.208 437 L C 2.343 179.271 176.870 0.096 0.000 1.077 437 L CA 1.880 56.768 54.840 0.079 0.000 0.747 437 L CB -0.562 41.519 42.059 0.037 0.000 0.896 437 L HN 0.141 nan 8.230 nan 0.000 0.432 438 V N -1.172 118.801 119.914 0.098 0.000 2.392 438 V HA -0.312 3.816 4.120 0.013 0.000 0.249 438 V C 2.165 178.341 176.094 0.136 0.000 1.059 438 V CA 2.053 64.409 62.300 0.093 0.000 1.051 438 V CB -0.999 30.872 31.823 0.081 0.000 0.658 438 V HN 0.791 nan 8.190 nan 0.000 0.455 439 W N 0.316 121.608 121.300 -0.012 0.000 2.358 439 W HA -0.172 4.491 4.660 0.004 0.000 0.303 439 W C 2.231 178.745 176.519 -0.008 0.000 1.208 439 W CA 1.907 59.246 57.345 -0.010 0.000 1.274 439 W CB -0.235 29.217 29.460 -0.014 0.000 1.138 439 W HN 0.047 nan 8.180 nan 0.000 0.515 440 V N 1.276 121.238 119.914 0.081 0.000 2.307 440 V HA -0.317 3.811 4.120 0.013 0.000 0.245 440 V C 2.202 178.206 176.094 -0.151 0.000 1.045 440 V CA 2.125 64.348 62.300 -0.129 0.000 1.024 440 V CB -0.845 30.995 31.823 0.028 0.000 0.651 440 V HN 0.197 nan 8.190 nan 0.000 0.449 441 I N 0.685 121.222 120.570 -0.055 0.000 2.361 441 I HA -0.222 3.956 4.170 0.013 0.000 0.251 441 I C 2.546 178.615 176.117 -0.080 0.000 1.133 441 I CA 1.402 62.674 61.300 -0.047 0.000 1.413 441 I CB -0.544 37.454 38.000 -0.003 0.000 1.073 441 I HN 0.289 nan 8.210 nan 0.000 0.424 442 A N 0.778 123.535 122.820 -0.106 0.000 2.121 442 A HA -0.162 4.166 4.320 0.013 0.000 0.218 442 A C 2.212 179.691 177.584 -0.175 0.000 1.154 442 A CA 1.130 53.098 52.037 -0.116 0.000 0.679 442 A CB -0.389 18.562 19.000 -0.082 0.000 0.795 442 A HN 0.351 nan 8.150 nan 0.000 0.458 443 K N 0.615 120.857 120.400 -0.264 0.000 2.209 443 K HA -0.130 4.197 4.320 0.013 0.000 0.204 443 K C 2.183 178.699 176.600 -0.140 0.000 1.048 443 K CA 1.485 57.626 56.287 -0.245 0.000 0.940 443 K CB -0.211 32.098 32.500 -0.319 0.000 0.729 443 K HN 0.664 nan 8.250 nan 0.000 0.451 444 S N 0.088 115.725 115.700 -0.105 0.000 2.447 444 S HA -0.048 4.430 4.470 0.013 0.000 0.233 444 S C 1.698 176.268 174.600 -0.051 0.000 1.006 444 S CA 0.799 58.961 58.200 -0.063 0.000 0.957 444 S CB -0.463 62.712 63.200 -0.042 0.000 0.773 444 S HN 0.453 nan 8.310 nan 0.000 0.507 445 G N 2.019 110.785 108.800 -0.057 0.000 2.180 445 G HA2 -0.327 3.641 3.960 0.013 0.000 0.263 445 G HA3 -0.327 3.641 3.960 0.013 0.000 0.263 445 G C 0.248 175.132 174.900 -0.026 0.000 0.989 445 G CA 0.588 45.663 45.100 -0.040 0.000 0.692 445 G HN 1.086 nan 8.290 nan 0.000 0.526 446 I N -0.752 119.804 120.570 -0.023 0.000 3.327 446 I HA 0.532 4.710 4.170 0.013 0.000 0.280 446 I C 1.194 177.304 176.117 -0.011 0.000 1.207 446 I CA -0.212 61.080 61.300 -0.014 0.000 1.280 446 I CB 0.277 38.271 38.000 -0.010 0.000 1.417 446 I HN 0.454 nan 8.210 nan 0.000 0.639 447 S N 1.761 117.457 115.700 -0.007 0.000 2.569 447 S HA -0.031 4.447 4.470 0.013 0.000 0.274 447 S C 1.219 175.818 174.600 -0.002 0.000 1.353 447 S CA 0.118 58.315 58.200 -0.004 0.000 1.023 447 S CB 1.243 64.441 63.200 -0.002 0.000 0.876 447 S HN 0.836 nan 8.310 nan 0.000 0.540 448 S N 0.554 116.254 115.700 0.000 0.000 2.370 448 S HA -0.207 4.271 4.470 0.013 0.000 0.226 448 S C 1.977 176.579 174.600 0.004 0.000 1.033 448 S CA 1.607 59.809 58.200 0.003 0.000 1.011 448 S CB -0.766 62.437 63.200 0.005 0.000 0.852 448 S HN 0.789 nan 8.310 nan 0.000 0.457 449 Q N 0.266 120.068 119.800 0.003 0.000 2.061 449 Q HA -0.162 4.186 4.340 0.013 0.000 0.204 449 Q C 2.138 178.140 176.000 0.004 0.000 0.984 449 Q CA 1.700 57.506 55.803 0.004 0.000 0.846 449 Q CB -0.462 28.278 28.738 0.003 0.000 0.902 449 Q HN 0.565 nan 8.270 nan 0.000 0.421 450 Q N 0.058 119.859 119.800 0.002 0.000 2.167 450 Q HA -0.110 4.238 4.340 0.013 0.000 0.202 450 Q C 2.042 178.044 176.000 0.003 0.000 0.970 450 Q CA 1.083 56.887 55.803 0.002 0.000 0.855 450 Q CB -0.047 28.690 28.738 -0.000 0.000 0.911 450 Q HN 0.552 nan 8.270 nan 0.000 0.438 451 Q N -0.365 119.436 119.800 0.003 0.000 2.079 451 Q HA -0.066 4.282 4.340 0.013 0.000 0.200 451 Q C 2.215 178.221 176.000 0.011 0.000 0.974 451 Q CA 1.339 57.145 55.803 0.005 0.000 0.840 451 Q CB 0.065 28.804 28.738 0.002 0.000 0.898 451 Q HN 0.214 nan 8.270 nan 0.000 0.430 452 S N 0.775 116.481 115.700 0.011 0.000 2.368 452 S HA -0.155 4.323 4.470 0.013 0.000 0.224 452 S C 1.823 176.431 174.600 0.012 0.000 1.029 452 S CA 1.194 59.401 58.200 0.013 0.000 0.988 452 S CB -0.156 63.051 63.200 0.011 0.000 0.838 452 S HN 0.254 nan 8.310 nan 0.000 0.462 453 M N 1.871 121.477 119.600 0.009 0.000 2.175 453 M HA 0.012 4.500 4.480 0.013 0.000 0.264 453 M C 1.940 178.246 176.300 0.009 0.000 1.063 453 M CA 1.417 56.721 55.300 0.007 0.000 1.119 453 M CB -0.365 32.237 32.600 0.004 0.000 1.377 453 M HN 0.137 nan 8.290 nan 0.000 0.415 454 R N -0.481 120.026 120.500 0.013 0.000 2.066 454 R HA -0.153 4.195 4.340 0.013 0.000 0.232 454 R C 2.131 178.447 176.300 0.028 0.000 1.131 454 R CA 1.714 57.826 56.100 0.020 0.000 0.955 454 R CB -0.625 29.688 30.300 0.021 0.000 0.851 454 R HN 0.449 nan 8.270 nan 0.000 0.432 455 L N 0.833 122.071 121.223 0.026 0.000 2.012 455 L HA -0.136 4.211 4.340 0.013 0.000 0.210 455 L C 2.289 179.176 176.870 0.029 0.000 1.073 455 L CA 2.320 57.179 54.840 0.031 0.000 0.748 455 L CB -0.688 41.388 42.059 0.028 0.000 0.891 455 L HN 0.266 nan 8.230 nan 0.000 0.431 456 A N -0.489 122.343 122.820 0.021 0.000 1.902 456 A HA -0.226 4.102 4.320 0.013 0.000 0.217 456 A C 2.116 179.704 177.584 0.007 0.000 1.181 456 A CA 1.872 53.919 52.037 0.016 0.000 0.623 456 A CB -0.847 18.160 19.000 0.012 0.000 0.818 456 A HN 0.633 nan 8.150 nan 0.000 0.443 457 N N 0.209 118.910 118.700 0.001 0.000 2.104 457 N HA -0.116 4.632 4.740 0.013 0.000 0.190 457 N C 1.708 177.201 175.510 -0.028 0.000 1.024 457 N CA 1.505 54.541 53.050 -0.023 0.000 0.853 457 N CB -0.503 37.970 38.487 -0.024 0.000 1.008 457 N HN 0.527 nan 8.380 nan 0.000 0.424 458 L N 0.654 121.896 121.223 0.031 0.000 2.027 458 L HA -0.090 4.258 4.340 0.013 0.000 0.206 458 L C 2.245 179.163 176.870 0.081 0.000 1.074 458 L CA 0.866 55.767 54.840 0.101 0.000 0.745 458 L CB -0.451 41.691 42.059 0.138 0.000 0.898 458 L HN 0.114 nan 8.230 nan 0.000 0.433 459 L N -1.182 120.074 121.223 0.054 0.000 2.156 459 L HA -0.166 4.181 4.340 0.013 0.000 0.208 459 L C 2.600 179.494 176.870 0.040 0.000 1.095 459 L CA 0.917 55.789 54.840 0.054 0.000 0.770 459 L CB -0.374 41.713 42.059 0.046 0.000 0.914 459 L HN 0.326 nan 8.230 nan 0.000 0.439 460 M N -0.327 119.280 119.600 0.012 0.000 2.267 460 M HA -0.210 4.278 4.480 0.013 0.000 0.263 460 M C 2.066 178.355 176.300 -0.019 0.000 1.063 460 M CA 1.617 56.922 55.300 0.008 0.000 1.090 460 M CB -0.194 32.401 32.600 -0.009 0.000 1.392 460 M HN 0.281 nan 8.290 nan 0.000 0.422 461 L N -0.397 120.754 121.223 -0.122 0.000 2.395 461 L HA -0.124 4.224 4.340 0.013 0.000 0.218 461 L C 2.068 178.956 176.870 0.030 0.000 1.130 461 L CA 0.281 54.966 54.840 -0.258 0.000 0.826 461 L CB -0.414 41.347 42.059 -0.495 0.000 0.941 461 L HN 0.329 nan 8.230 nan 0.000 0.451 462 L N -0.346 120.935 121.223 0.097 0.000 2.079 462 L HA -0.242 4.106 4.340 0.013 0.000 0.210 462 L C 2.860 179.815 176.870 0.142 0.000 1.081 462 L CA 1.701 56.618 54.840 0.128 0.000 0.752 462 L CB -0.741 41.379 42.059 0.101 0.000 0.896 462 L HN 0.421 nan 8.230 nan 0.000 0.433 463 S N -1.592 114.203 115.700 0.159 0.000 2.402 463 S HA -0.195 4.283 4.470 0.013 0.000 0.229 463 S C 1.821 176.539 174.600 0.196 0.000 1.021 463 S CA 0.848 59.143 58.200 0.159 0.000 0.974 463 S CB -0.706 62.570 63.200 0.126 0.000 0.800 463 S HN 0.523 nan 8.310 nan 0.000 0.484 464 H N 0.461 119.557 119.070 0.043 0.000 2.389 464 H HA 0.050 4.614 4.556 0.014 0.000 0.299 464 H C 2.247 177.630 175.328 0.092 0.000 1.081 464 H CA 1.385 57.464 56.048 0.051 0.000 1.345 464 H CB -0.085 29.670 29.762 -0.012 0.000 1.393 464 H HN 0.314 nan 8.280 nan 0.000 0.520 465 V N 1.200 121.247 119.914 0.221 0.000 2.343 465 V HA -0.239 3.888 4.120 0.013 0.000 0.247 465 V C 2.580 178.737 176.094 0.106 0.000 1.051 465 V CA 1.799 64.194 62.300 0.158 0.000 1.036 465 V CB -0.429 31.490 31.823 0.160 0.000 0.654 465 V HN 0.226 nan 8.190 nan 0.000 0.451 466 R N -0.247 120.316 120.500 0.106 0.000 2.081 466 R HA -0.180 4.168 4.340 0.013 0.000 0.235 466 R C 2.392 178.718 176.300 0.045 0.000 1.131 466 R CA 1.778 57.915 56.100 0.062 0.000 0.960 466 R CB -0.983 29.360 30.300 0.072 0.000 0.856 466 R HN 0.657 nan 8.270 nan 0.000 0.436 467 H N -0.239 118.840 119.070 0.016 0.000 2.290 467 H HA -0.091 4.473 4.556 0.013 0.000 0.298 467 H C 1.531 176.858 175.328 -0.002 0.000 1.087 467 H CA 2.161 58.206 56.048 -0.006 0.000 1.291 467 H CB -0.096 29.642 29.762 -0.041 0.000 1.369 467 H HN 0.343 nan 8.280 nan 0.000 0.492 468 A N -0.018 122.841 122.820 0.065 0.000 1.902 468 A HA -0.165 4.163 4.320 0.013 0.000 0.217 468 A C 2.807 180.365 177.584 -0.043 0.000 1.181 468 A CA 1.877 53.933 52.037 0.031 0.000 0.623 468 A CB -0.920 18.131 19.000 0.086 0.000 0.818 468 A HN 0.529 nan 8.150 nan 0.000 0.443 469 S N 0.181 115.848 115.700 -0.055 0.000 2.382 469 S HA -0.228 4.250 4.470 0.013 0.000 0.228 469 S C 2.004 176.511 174.600 -0.155 0.000 1.027 469 S CA 1.856 59.984 58.200 -0.119 0.000 0.991 469 S CB -0.561 62.559 63.200 -0.133 0.000 0.823 469 S HN 0.644 nan 8.310 nan 0.000 0.469 470 N N 1.138 119.750 118.700 -0.147 0.000 2.142 470 N HA -0.043 4.705 4.740 0.013 0.000 0.186 470 N C 1.688 177.114 175.510 -0.139 0.000 1.023 470 N CA 1.237 54.200 53.050 -0.145 0.000 0.852 470 N CB -0.210 38.188 38.487 -0.147 0.000 0.998 470 N HN 0.250 nan 8.380 nan 0.000 0.424 471 K N -0.055 120.243 120.400 -0.170 0.000 2.057 471 K HA 0.012 4.340 4.320 0.013 0.000 0.207 471 K C 1.998 178.578 176.600 -0.033 0.000 1.049 471 K CA 1.234 57.461 56.287 -0.100 0.000 0.931 471 K CB -1.029 31.417 32.500 -0.090 0.000 0.714 471 K HN 0.340 nan 8.250 nan 0.000 0.440 472 G N 1.035 109.806 108.800 -0.049 0.000 2.422 472 G HA2 -0.264 3.704 3.960 0.013 0.000 0.218 472 G HA3 -0.264 3.704 3.960 0.013 0.000 0.218 472 G C 1.641 176.531 174.900 -0.016 0.000 1.146 472 G CA 0.900 45.990 45.100 -0.016 0.000 0.769 472 G HN 0.195 nan 8.290 nan 0.000 0.547 473 M N 0.705 120.238 119.600 -0.112 0.000 2.086 473 M HA 0.039 4.526 4.480 0.013 0.000 0.261 473 M C 2.364 178.625 176.300 -0.064 0.000 1.067 473 M CA 1.577 56.783 55.300 -0.157 0.000 1.116 473 M CB -0.353 32.057 32.600 -0.317 0.000 1.348 473 M HN 0.352 nan 8.290 nan 0.000 0.407 474 E N -1.327 118.854 120.200 -0.032 0.000 2.085 474 E HA -0.277 4.081 4.350 0.013 0.000 0.194 474 E C 2.130 178.744 176.600 0.022 0.000 0.994 474 E CA 1.421 57.823 56.400 0.003 0.000 0.801 474 E CB -0.516 29.187 29.700 0.005 0.000 0.743 474 E HN 0.626 nan 8.360 nan 0.000 0.453 475 H N 0.778 119.828 119.070 -0.033 0.000 2.321 475 H HA -0.129 4.435 4.556 0.013 0.000 0.300 475 H C 2.278 177.600 175.328 -0.010 0.000 1.087 475 H CA 1.345 57.380 56.048 -0.023 0.000 1.319 475 H CB -0.046 29.700 29.762 -0.027 0.000 1.379 475 H HN 0.139 nan 8.280 nan 0.000 0.501 476 L N 1.071 122.357 121.223 0.105 0.000 2.046 476 L HA -0.124 4.223 4.340 0.013 0.000 0.208 476 L C 2.579 179.454 176.870 0.009 0.000 1.077 476 L CA 1.218 56.104 54.840 0.077 0.000 0.747 476 L CB -0.911 41.231 42.059 0.138 0.000 0.896 476 L HN 0.246 nan 8.230 nan 0.000 0.432 477 L N -0.441 120.786 121.223 0.008 0.000 2.046 477 L HA -0.236 4.111 4.340 0.013 0.000 0.208 477 L C 2.328 179.185 176.870 -0.022 0.000 1.077 477 L CA 1.714 56.560 54.840 0.011 0.000 0.747 477 L CB -0.665 41.411 42.059 0.028 0.000 0.896 477 L HN 0.433 nan 8.230 nan 0.000 0.432 478 N N -0.529 118.132 118.700 -0.065 0.000 2.216 478 N HA -0.158 4.590 4.740 0.013 0.000 0.183 478 N C 1.890 177.331 175.510 -0.115 0.000 1.017 478 N CA 1.083 54.080 53.050 -0.090 0.000 0.861 478 N CB 0.074 38.490 38.487 -0.119 0.000 0.986 478 N HN 0.077 nan 8.380 nan 0.000 0.428 479 M N 0.611 120.110 119.600 -0.168 0.000 2.159 479 M HA -0.110 4.378 4.480 0.013 0.000 0.263 479 M C 2.047 178.312 176.300 -0.058 0.000 1.063 479 M CA 1.182 56.402 55.300 -0.132 0.000 1.110 479 M CB -0.837 31.677 32.600 -0.144 0.000 1.374 479 M HN 0.287 nan 8.290 nan 0.000 0.411 480 K N -0.036 120.344 120.400 -0.034 0.000 2.001 480 K HA -0.142 4.186 4.320 0.013 0.000 0.208 480 K C 2.101 178.695 176.600 -0.010 0.000 1.048 480 K CA 1.630 57.912 56.287 -0.008 0.000 0.932 480 K CB -0.033 32.474 32.500 0.012 0.000 0.715 480 K HN 0.316 nan 8.250 nan 0.000 0.437 481 C N 1.388 120.680 119.300 -0.013 0.000 2.413 481 C HA -0.053 4.414 4.460 0.013 0.000 0.277 481 C C 2.086 177.067 174.990 -0.014 0.000 1.265 481 C CA 0.884 59.897 59.018 -0.009 0.000 1.752 481 C CB -0.566 27.169 27.740 -0.008 0.000 1.998 481 C HN 0.463 nan 8.230 nan 0.000 0.489 482 K N 0.534 120.919 120.400 -0.026 0.000 2.458 482 K HA 0.072 4.400 4.320 0.013 0.000 0.194 482 K C 0.203 176.792 176.600 -0.020 0.000 1.024 482 K CA 0.124 56.396 56.287 -0.025 0.000 1.108 482 K CB -0.337 32.140 32.500 -0.038 0.000 0.846 482 K HN 0.578 nan 8.250 nan 0.000 0.518 483 N N -0.385 118.306 118.700 -0.015 0.000 2.708 483 N HA -0.193 4.555 4.740 0.013 0.000 0.249 483 N C 0.524 176.028 175.510 -0.010 0.000 1.097 483 N CA 0.316 53.361 53.050 -0.009 0.000 0.710 483 N CB -1.485 36.999 38.487 -0.005 0.000 1.032 483 N HN -0.025 nan 8.380 nan 0.000 0.551 484 V N -1.128 118.775 119.914 -0.018 0.000 2.453 484 V HA 0.006 4.134 4.120 0.013 0.000 0.247 484 V C 1.046 177.137 176.094 -0.005 0.000 1.048 484 V CA 1.531 63.822 62.300 -0.015 0.000 1.049 484 V CB 0.347 32.152 31.823 -0.031 0.000 0.672 484 V HN 0.364 nan 8.190 nan 0.000 0.457 485 V N 1.681 121.593 119.914 -0.004 0.000 2.733 485 V HA 0.552 4.680 4.120 0.013 0.000 0.306 485 V C -2.660 173.439 176.094 0.008 0.000 1.084 485 V CA -1.812 60.492 62.300 0.006 0.000 0.905 485 V CB 2.628 34.458 31.823 0.012 0.000 1.010 485 V HN 0.236 nan 8.190 nan 0.000 0.424 486 P HA 0.514 nan 4.420 nan 0.000 0.282 486 P C -0.807 176.500 177.300 0.011 0.000 1.249 486 P CA -0.088 63.017 63.100 0.009 0.000 0.806 486 P CB 1.778 33.483 31.700 0.008 0.000 0.984 490 L N 0.869 122.041 121.223 -0.086 0.000 2.056 490 L HA 0.082 4.430 4.340 0.013 0.000 0.207 490 L C 2.610 179.354 176.870 -0.210 0.000 1.078 490 L CA 1.632 56.391 54.840 -0.135 0.000 0.749 490 L CB -0.906 41.073 42.059 -0.134 0.000 0.901 490 L HN 0.474 nan 8.230 nan 0.000 0.433 491 L N -0.974 120.130 121.223 -0.198 0.000 2.012 491 L HA -0.192 4.156 4.340 0.013 0.000 0.210 491 L C 2.349 179.118 176.870 -0.167 0.000 1.073 491 L CA 1.865 56.554 54.840 -0.251 0.000 0.748 491 L CB -0.880 41.094 42.059 -0.142 0.000 0.891 491 L HN 0.371 nan 8.230 nan 0.000 0.431 492 L N -0.120 121.050 121.223 -0.088 0.000 2.012 492 L HA -0.253 4.095 4.340 0.013 0.000 0.210 492 L C 2.530 179.372 176.870 -0.047 0.000 1.073 492 L CA 2.296 57.110 54.840 -0.044 0.000 0.748 492 L CB -0.856 41.187 42.059 -0.026 0.000 0.891 492 L HN 0.578 nan 8.230 nan 0.000 0.431 493 E N -1.203 118.953 120.200 -0.074 0.000 2.077 493 E HA -0.245 4.113 4.350 0.013 0.000 0.193 493 E C 2.066 178.627 176.600 -0.065 0.000 0.989 493 E CA 1.478 57.841 56.400 -0.060 0.000 0.800 493 E CB -0.022 29.636 29.700 -0.070 0.000 0.746 493 E HN 0.421 nan 8.360 nan 0.000 0.452 494 M N 0.374 119.874 119.600 -0.167 0.000 2.175 494 M HA -0.090 4.398 4.480 0.013 0.000 0.264 494 M C 2.402 178.743 176.300 0.068 0.000 1.063 494 M CA 1.067 56.257 55.300 -0.182 0.000 1.119 494 M CB -0.858 31.308 32.600 -0.722 0.000 1.377 494 M HN 0.213 nan 8.290 nan 0.000 0.415 495 L N 0.159 121.419 121.223 0.061 0.000 2.017 495 L HA -0.246 4.102 4.340 0.013 0.000 0.208 495 L C 2.284 179.245 176.870 0.153 0.000 1.073 495 L CA 1.041 55.983 54.840 0.169 0.000 0.745 495 L CB -0.897 41.233 42.059 0.119 0.000 0.894 495 L HN 0.300 nan 8.230 nan 0.000 0.432 496 N N 0.309 119.061 118.700 0.086 0.000 2.104 496 N HA -0.172 4.576 4.740 0.013 0.000 0.190 496 N C 1.805 177.370 175.510 0.091 0.000 1.024 496 N CA 1.645 54.739 53.050 0.074 0.000 0.853 496 N CB -0.315 38.195 38.487 0.038 0.000 1.008 496 N HN 0.341 nan 8.380 nan 0.000 0.424 497 A N 0.700 123.577 122.820 0.095 0.000 2.014 497 A HA -0.112 4.216 4.320 0.013 0.000 0.218 497 A C 1.304 178.965 177.584 0.129 0.000 1.163 497 A CA 0.531 52.621 52.037 0.089 0.000 0.652 497 A CB -0.620 18.419 19.000 0.066 0.000 0.808 497 A HN 0.382 nan 8.150 nan 0.000 0.449 498 H N 0.000 119.136 119.070 0.111 0.000 2.539 498 H HA 0.000 4.564 4.556 0.013 0.000 0.296 498 H CA 0.000 56.123 56.048 0.126 0.000 1.023 498 H CB 0.000 29.868 29.762 0.177 0.000 1.292 498 H HN 0.000 nan 8.280 nan 0.000 0.496