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 1nde_1_A DATA FIRST_RESID 261 DATA SEQUENCE DALSPEQLVL TLLEAEPPHV LISRPSXXFT EASMMMSLTK LADKELVHMI DATA SEQUENCE SWAKKIPGFV ELSLFDQVRL LESCWMEVLM MGLMWRSIDH PGKLIFAPDL DATA SEQUENCE VLDRDEGKCV EGILEIFDML LATTSRFREL KLQHKEYLCV KAMILLNSSM DATA SEQUENCE YXXXXATQDA DSSRKLAHLL NAVTDALVWV IAKSGISSQQ QSMRLANLLM DATA SEQUENCE LLSHVRHASN KGMEHLLNMK CKXXXPVYDL LLEMLNAHVL 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 261 D HA 0.000 nan 4.640 nan 0.000 0.175 261 D C 0.000 176.303 176.300 0.005 0.000 2.045 261 D CA 0.000 54.007 54.000 0.011 0.000 0.868 261 D CB 0.000 40.800 40.800 0.001 0.000 0.688 262 A N 2.206 125.032 122.820 0.010 0.000 2.132 262 A HA 0.512 4.832 4.320 0.000 0.000 0.147 262 A C -0.882 176.687 177.584 -0.025 0.000 1.544 262 A CA -0.053 51.976 52.037 -0.012 0.000 2.713 262 A CB -0.417 18.564 19.000 -0.031 0.000 2.837 262 A HN 0.915 nan 8.150 nan 0.000 1.214 263 L N 0.909 122.095 121.223 -0.062 0.000 3.291 263 L HA -0.153 4.187 4.340 0.000 0.000 0.659 263 L C 0.271 177.073 176.870 -0.113 0.000 1.042 263 L CA 0.148 54.926 54.840 -0.105 0.000 1.256 263 L CB -1.847 40.126 42.059 -0.144 0.000 1.596 263 L HN 0.601 nan 8.230 nan 0.000 0.819 264 S N 2.416 118.036 115.700 -0.132 0.000 2.589 264 S HA 0.597 5.067 4.470 0.000 0.000 0.272 264 S C -1.149 173.310 174.600 -0.236 0.000 1.096 264 S CA -0.144 57.963 58.200 -0.155 0.000 0.985 264 S CB 0.757 63.873 63.200 -0.140 0.000 1.278 264 S HN 0.598 nan 8.310 nan 0.000 0.528 265 P HA 0.209 nan 4.420 nan 0.000 0.214 265 P C 0.253 177.079 177.300 -0.791 0.000 1.144 265 P CA 0.877 63.627 63.100 -0.584 0.000 0.884 265 P CB 0.274 31.573 31.700 -0.668 0.000 0.784 266 E N -0.826 118.986 120.200 -0.647 0.000 2.434 266 E HA 0.042 4.392 4.350 0.000 0.000 0.207 266 E C 2.000 178.449 176.600 -0.251 0.000 0.929 266 E CA -0.027 56.061 56.400 -0.521 0.000 1.001 266 E CB -0.095 29.361 29.700 -0.407 0.000 1.016 266 E HN 0.017 nan 8.360 nan 0.000 0.502 267 Q N 0.839 120.509 119.800 -0.216 0.000 2.368 267 Q HA -0.121 4.219 4.340 0.000 0.000 0.210 267 Q C 1.738 177.662 176.000 -0.128 0.000 0.982 267 Q CA 0.755 56.475 55.803 -0.137 0.000 0.884 267 Q CB 0.089 28.756 28.738 -0.119 0.000 0.933 267 Q HN 0.201 nan 8.270 nan 0.000 0.460 268 L N -1.752 119.375 121.223 -0.161 0.000 2.145 268 L HA 0.009 4.349 4.340 0.000 0.000 0.201 268 L C 1.814 178.619 176.870 -0.107 0.000 1.075 268 L CA 1.089 55.848 54.840 -0.135 0.000 0.773 268 L CB -0.589 41.378 42.059 -0.153 0.000 0.936 268 L HN 0.009 nan 8.230 nan 0.000 0.451 269 V N 0.010 119.859 119.914 -0.108 0.000 2.343 269 V HA -0.300 3.820 4.120 0.000 0.000 0.247 269 V C 2.565 178.636 176.094 -0.038 0.000 1.051 269 V CA 2.070 64.343 62.300 -0.044 0.000 1.036 269 V CB -0.543 31.295 31.823 0.025 0.000 0.654 269 V HN 0.397 nan 8.190 nan 0.000 0.451 270 L N -0.670 120.522 121.223 -0.051 0.000 2.093 270 L HA -0.152 4.188 4.340 0.000 0.000 0.208 270 L C 2.597 179.441 176.870 -0.044 0.000 1.085 270 L CA 1.750 56.565 54.840 -0.040 0.000 0.755 270 L CB -0.890 41.145 42.059 -0.040 0.000 0.904 270 L HN 0.347 nan 8.230 nan 0.000 0.435 271 T N 0.275 114.794 114.554 -0.057 0.000 2.701 271 T HA -0.131 4.219 4.350 0.000 0.000 0.263 271 T C 1.952 176.622 174.700 -0.050 0.000 1.040 271 T CA 1.120 63.186 62.100 -0.057 0.000 1.147 271 T CB -0.231 68.593 68.868 -0.075 0.000 0.865 271 T HN 0.187 nan 8.240 nan 0.000 0.426 272 L N 0.712 121.902 121.223 -0.055 0.000 2.187 272 L HA -0.083 4.257 4.340 0.000 0.000 0.213 272 L C 2.372 179.249 176.870 0.013 0.000 1.100 272 L CA 0.637 55.458 54.840 -0.031 0.000 0.765 272 L CB -0.516 41.519 42.059 -0.041 0.000 0.904 272 L HN 0.247 nan 8.230 nan 0.000 0.437 273 L N -0.449 120.768 121.223 -0.010 0.000 2.044 273 L HA -0.098 4.242 4.340 0.000 0.000 0.205 273 L C 2.275 179.147 176.870 0.003 0.000 1.075 273 L CA 1.730 56.562 54.840 -0.013 0.000 0.747 273 L CB -0.430 41.596 42.059 -0.055 0.000 0.903 273 L HN 0.093 nan 8.230 nan 0.000 0.435 274 E N -0.024 120.173 120.200 -0.005 0.000 2.511 274 E HA 0.063 4.413 4.350 0.000 0.000 0.196 274 E C 1.674 178.284 176.600 0.016 0.000 1.066 274 E CA 0.738 57.138 56.400 0.000 0.000 0.871 274 E CB 0.101 29.795 29.700 -0.010 0.000 0.863 274 E HN 0.644 nan 8.360 nan 0.000 0.520 275 A N 0.538 123.382 122.820 0.040 0.000 2.252 275 A HA 0.026 4.346 4.320 0.000 0.000 0.213 275 A C 0.866 178.558 177.584 0.181 0.000 1.188 275 A CA -0.192 51.892 52.037 0.078 0.000 0.863 275 A CB 0.250 19.263 19.000 0.023 0.000 0.893 275 A HN -0.046 nan 8.150 nan 0.000 0.495 276 E N 1.737 122.023 120.200 0.143 0.000 2.641 276 E HA 0.004 4.354 4.350 0.000 0.000 0.272 276 E C -2.106 174.509 176.600 0.025 0.000 0.990 276 E CA -0.445 56.010 56.400 0.092 0.000 0.971 276 E CB 0.177 29.904 29.700 0.045 0.000 0.967 276 E HN 0.389 nan 8.360 nan 0.000 0.464 277 P HA 0.261 nan 4.420 nan 0.000 0.274 277 P C -2.518 174.650 177.300 -0.221 0.000 1.237 277 P CA -1.214 61.825 63.100 -0.102 0.000 0.793 277 P CB -0.061 31.572 31.700 -0.111 0.000 0.977 278 P HA 0.188 nan 4.420 nan 0.000 0.274 278 P C 0.019 177.140 177.300 -0.298 0.000 1.246 278 P CA -0.040 62.846 63.100 -0.357 0.000 0.795 278 P CB 0.176 31.596 31.700 -0.465 0.000 1.006 279 H N -0.539 118.470 119.070 -0.103 0.000 2.690 279 H HA 0.236 4.792 4.556 0.000 0.000 0.365 279 H C -0.231 175.064 175.328 -0.054 0.000 1.142 279 H CA 0.249 56.264 56.048 -0.055 0.000 1.417 279 H CB 0.528 30.271 29.762 -0.033 0.000 1.446 279 H HN 0.047 nan 8.280 nan 0.000 0.599 280 V N 4.173 124.158 119.914 0.119 0.000 2.604 280 V HA 0.169 4.289 4.120 0.000 0.000 0.305 280 V C -0.379 175.764 176.094 0.082 0.000 1.043 280 V CA -0.739 61.619 62.300 0.097 0.000 0.888 280 V CB 2.265 34.162 31.823 0.123 0.000 0.995 280 V HN 0.341 nan 8.190 nan 0.000 0.429 281 L N 4.758 126.022 121.223 0.069 0.000 2.334 281 L HA 0.690 5.030 4.340 0.000 0.000 0.276 281 L C -0.565 176.330 176.870 0.043 0.000 1.014 281 L CA -0.220 54.647 54.840 0.045 0.000 0.815 281 L CB 1.663 43.741 42.059 0.031 0.000 1.268 281 L HN 0.659 nan 8.230 nan 0.000 0.428 282 I N 1.205 121.794 120.570 0.032 0.000 2.646 282 I HA 0.634 4.804 4.170 0.000 0.000 0.299 282 I C 0.400 176.526 176.117 0.016 0.000 1.036 282 I CA -0.175 61.141 61.300 0.026 0.000 1.074 282 I CB 2.072 40.088 38.000 0.026 0.000 1.258 282 I HN 0.732 nan 8.210 nan 0.000 0.430 283 S N 5.366 121.075 115.700 0.015 0.000 2.650 283 S HA 0.910 5.380 4.470 0.000 0.000 0.251 283 S C 0.256 174.861 174.600 0.009 0.000 1.325 283 S CA 0.229 58.436 58.200 0.011 0.000 0.967 283 S CB 0.287 63.494 63.200 0.012 0.000 1.000 283 S HN 1.676 nan 8.310 nan 0.000 0.584 284 R N -0.610 119.896 120.500 0.009 0.000 4.161 284 R HA 0.592 4.932 4.340 0.000 0.000 0.263 284 R C -3.261 173.046 176.300 0.012 0.000 0.956 284 R CA -0.435 55.671 56.100 0.010 0.000 1.014 284 R CB -2.056 28.243 30.300 -0.001 0.000 1.296 284 R HN 0.916 nan 8.270 nan 0.000 0.586 285 P HA 0.984 nan 4.420 nan 0.000 0.340 285 P C 0.378 177.699 177.300 0.034 0.000 1.134 285 P CA 0.837 63.952 63.100 0.026 0.000 0.746 285 P CB 0.552 32.270 31.700 0.032 0.000 1.659 290 T N 0.725 114.788 114.554 -0.817 0.000 2.616 290 T HA 0.295 4.645 4.350 0.000 0.000 0.208 290 T C 0.556 174.973 174.700 -0.471 0.000 0.849 290 T CA 0.280 61.865 62.100 -0.858 0.000 1.360 290 T CB 0.756 69.387 68.868 -0.394 0.000 1.829 290 T HN 0.817 nan 8.240 nan 0.000 0.431 291 E N 1.044 121.103 120.200 -0.234 0.000 2.004 291 E HA 0.161 4.511 4.350 0.000 0.000 0.194 291 E C 2.413 178.995 176.600 -0.030 0.000 0.981 291 E CA 0.981 57.321 56.400 -0.100 0.000 0.842 291 E CB -0.631 29.026 29.700 -0.071 0.000 0.796 291 E HN 0.628 nan 8.360 nan 0.000 0.477 292 A N 0.621 123.428 122.820 -0.023 0.000 2.032 292 A HA -0.224 4.096 4.320 0.000 0.000 0.221 292 A C 2.333 179.931 177.584 0.024 0.000 1.165 292 A CA 2.059 54.100 52.037 0.006 0.000 0.645 292 A CB -1.054 17.947 19.000 0.003 0.000 0.807 292 A HN 0.391 nan 8.150 nan 0.000 0.453 293 S N -1.152 114.562 115.700 0.023 0.000 2.374 293 S HA -0.219 4.251 4.470 0.000 0.000 0.227 293 S C 2.028 176.713 174.600 0.142 0.000 1.037 293 S CA 1.920 60.172 58.200 0.087 0.000 1.024 293 S CB -0.357 62.913 63.200 0.116 0.000 0.861 293 S HN 0.605 nan 8.310 nan 0.000 0.456 294 M N -0.460 119.240 119.600 0.167 0.000 2.288 294 M HA 0.189 4.669 4.480 0.000 0.000 0.266 294 M C 1.962 178.281 176.300 0.032 0.000 1.072 294 M CA 1.166 56.547 55.300 0.134 0.000 1.132 294 M CB 0.003 32.721 32.600 0.195 0.000 1.386 294 M HN 0.388 nan 8.290 nan 0.000 0.432 295 M N -1.360 118.263 119.600 0.038 0.000 2.510 295 M HA -0.025 4.455 4.480 0.000 0.000 0.256 295 M C 1.831 178.152 176.300 0.035 0.000 1.132 295 M CA 0.426 55.746 55.300 0.033 0.000 1.105 295 M CB 0.174 32.800 32.600 0.043 0.000 1.375 295 M HN 0.270 nan 8.290 nan 0.000 0.477 296 M N 0.141 119.760 119.600 0.033 0.000 2.156 296 M HA -0.105 4.375 4.480 0.000 0.000 0.264 296 M C 2.235 178.551 176.300 0.026 0.000 1.067 296 M CA 2.066 57.384 55.300 0.029 0.000 1.131 296 M CB -0.233 32.383 32.600 0.028 0.000 1.368 296 M HN 0.231 nan 8.290 nan 0.000 0.416 297 S N 0.275 115.988 115.700 0.022 0.000 2.338 297 S HA -0.117 4.353 4.470 0.000 0.000 0.218 297 S C 1.994 176.602 174.600 0.015 0.000 1.032 297 S CA 1.481 59.688 58.200 0.012 0.000 0.999 297 S CB -1.418 61.778 63.200 -0.007 0.000 0.905 297 S HN 0.601 nan 8.310 nan 0.000 0.439 298 L N 2.249 123.472 121.223 -0.001 0.000 2.197 298 L HA -0.145 4.195 4.340 0.000 0.000 0.215 298 L C 3.129 180.043 176.870 0.072 0.000 1.095 298 L CA 1.711 56.569 54.840 0.030 0.000 0.764 298 L CB -1.383 40.685 42.059 0.014 0.000 0.897 298 L HN 0.700 nan 8.230 nan 0.000 0.436 299 T N -3.419 111.168 114.554 0.055 0.000 2.894 299 T HA -0.191 4.159 4.350 0.000 0.000 0.258 299 T C 1.847 176.568 174.700 0.034 0.000 1.043 299 T CA 0.693 62.824 62.100 0.052 0.000 1.141 299 T CB -0.095 68.798 68.868 0.042 0.000 0.873 299 T HN 0.169 nan 8.240 nan 0.000 0.449 300 K N 0.279 120.698 120.400 0.030 0.000 2.432 300 K HA 0.243 4.563 4.320 0.000 0.000 0.196 300 K C 2.049 178.669 176.600 0.034 0.000 1.038 300 K CA 0.190 56.491 56.287 0.023 0.000 0.986 300 K CB -0.146 32.367 32.500 0.021 0.000 0.782 300 K HN 0.373 nan 8.250 nan 0.000 0.485 301 L N -0.102 121.153 121.223 0.052 0.000 2.062 301 L HA 0.003 4.343 4.340 0.000 0.000 0.202 301 L C 2.173 179.091 176.870 0.080 0.000 1.079 301 L CA 1.221 56.107 54.840 0.076 0.000 0.755 301 L CB -0.410 41.713 42.059 0.106 0.000 0.913 301 L HN 0.188 nan 8.230 nan 0.000 0.445 302 A N -0.664 122.213 122.820 0.094 0.000 2.125 302 A HA -0.253 4.067 4.320 0.000 0.000 0.219 302 A C 1.587 179.173 177.584 0.003 0.000 1.156 302 A CA 2.082 54.173 52.037 0.090 0.000 0.671 302 A CB -0.621 18.472 19.000 0.154 0.000 0.794 302 A HN 0.555 nan 8.150 nan 0.000 0.459 303 D N -0.938 119.451 120.400 -0.019 0.000 2.183 303 D HA 0.002 4.642 4.640 0.000 0.000 0.205 303 D C 2.039 178.299 176.300 -0.066 0.000 0.962 303 D CA 0.940 54.898 54.000 -0.070 0.000 0.849 303 D CB 0.017 40.781 40.800 -0.061 0.000 0.978 303 D HN 0.364 nan 8.370 nan 0.000 0.488 304 K N 0.621 121.006 120.400 -0.025 0.000 2.026 304 K HA -0.134 4.186 4.320 0.000 0.000 0.208 304 K C 1.952 178.530 176.600 -0.037 0.000 1.048 304 K CA 1.029 57.297 56.287 -0.031 0.000 0.929 304 K CB -0.013 32.516 32.500 0.048 0.000 0.713 304 K HN 0.179 nan 8.250 nan 0.000 0.439 305 E N 0.823 121.055 120.200 0.054 0.000 2.077 305 E HA -0.174 4.176 4.350 0.000 0.000 0.193 305 E C 2.040 178.655 176.600 0.024 0.000 0.989 305 E CA 0.816 57.276 56.400 0.100 0.000 0.800 305 E CB -0.068 29.686 29.700 0.090 0.000 0.746 305 E HN 0.218 nan 8.360 nan 0.000 0.452 306 L N 0.634 121.838 121.223 -0.033 0.000 2.261 306 L HA -0.198 4.142 4.340 0.000 0.000 0.216 306 L C 2.251 179.074 176.870 -0.078 0.000 1.114 306 L CA 0.545 55.344 54.840 -0.069 0.000 0.777 306 L CB -0.092 41.858 42.059 -0.182 0.000 0.910 306 L HN 0.079 nan 8.230 nan 0.000 0.440 307 V N -1.068 118.761 119.914 -0.142 0.000 2.323 307 V HA -0.294 3.826 4.120 0.000 0.000 0.244 307 V C 2.088 178.089 176.094 -0.155 0.000 1.041 307 V CA 1.843 64.028 62.300 -0.191 0.000 1.025 307 V CB -0.715 30.915 31.823 -0.321 0.000 0.656 307 V HN 0.499 nan 8.190 nan 0.000 0.451 308 H N -1.019 118.060 119.070 0.015 0.000 2.457 308 H HA -0.063 4.493 4.556 0.000 0.000 0.294 308 H C 2.159 177.527 175.328 0.067 0.000 1.064 308 H CA 1.511 57.578 56.048 0.031 0.000 1.330 308 H CB -0.081 29.686 29.762 0.008 0.000 1.395 308 H HN 0.291 nan 8.280 nan 0.000 0.541 309 M N 0.343 120.024 119.600 0.136 0.000 2.279 309 M HA -0.135 4.345 4.480 0.000 0.000 0.264 309 M C 1.533 177.984 176.300 0.252 0.000 1.062 309 M CA 1.498 56.887 55.300 0.148 0.000 1.099 309 M CB 0.070 32.711 32.600 0.069 0.000 1.394 309 M HN 0.303 nan 8.290 nan 0.000 0.426 310 I N -0.835 119.817 120.570 0.136 0.000 2.333 310 I HA -0.214 3.956 4.170 0.000 0.000 0.246 310 I C 2.209 178.377 176.117 0.085 0.000 1.106 310 I CA 0.829 62.186 61.300 0.095 0.000 1.411 310 I CB -0.298 37.736 38.000 0.057 0.000 1.082 310 I HN 0.247 nan 8.210 nan 0.000 0.420 311 S N 0.315 116.083 115.700 0.115 0.000 2.368 311 S HA -0.241 4.229 4.470 0.000 0.000 0.225 311 S C 1.488 176.146 174.600 0.096 0.000 1.030 311 S CA 1.444 59.706 58.200 0.103 0.000 0.999 311 S CB -0.462 62.819 63.200 0.135 0.000 0.844 311 S HN 0.590 nan 8.310 nan 0.000 0.459 312 W N 2.679 123.945 121.300 -0.056 0.000 2.304 312 W HA -0.239 4.421 4.660 0.000 0.000 0.328 312 W C 2.502 178.903 176.519 -0.195 0.000 1.242 312 W CA 1.715 58.999 57.345 -0.102 0.000 1.243 312 W CB -1.088 28.315 29.460 -0.094 0.000 1.170 312 W HN 0.215 nan 8.180 nan 0.000 0.460 313 A N 0.544 123.039 122.820 -0.542 0.000 1.958 313 A HA -0.302 4.018 4.320 0.000 0.000 0.221 313 A C 1.877 178.913 177.584 -0.914 0.000 1.178 313 A CA 2.594 53.878 52.037 -1.255 0.000 0.642 313 A CB -0.956 17.261 19.000 -1.304 0.000 0.816 313 A HN 0.370 nan 8.150 nan 0.000 0.453 314 K N 0.067 120.258 120.400 -0.349 0.000 2.103 314 K HA -0.117 4.203 4.320 0.000 0.000 0.207 314 K C 1.839 178.403 176.600 -0.060 0.000 1.048 314 K CA 1.797 58.078 56.287 -0.011 0.000 0.930 314 K CB -0.123 32.404 32.500 0.046 0.000 0.716 314 K HN 0.582 nan 8.250 nan 0.000 0.444 315 K N 0.079 120.379 120.400 -0.167 0.000 2.432 315 K HA 0.053 4.373 4.320 0.000 0.000 0.196 315 K C 0.137 176.618 176.600 -0.198 0.000 1.038 315 K CA 0.241 56.443 56.287 -0.142 0.000 0.986 315 K CB 0.086 32.522 32.500 -0.108 0.000 0.782 315 K HN 0.136 nan 8.250 nan 0.000 0.485 316 I N 4.058 124.426 120.570 -0.337 0.000 2.576 316 I HA 0.009 4.179 4.170 0.000 0.000 0.288 316 I C -2.218 173.824 176.117 -0.125 0.000 1.126 316 I CA -1.961 59.156 61.300 -0.304 0.000 1.362 316 I CB 0.012 37.733 38.000 -0.466 0.000 1.419 316 I HN -0.242 nan 8.210 nan 0.000 0.533 317 P HA -0.147 nan 4.420 nan 0.000 0.252 317 P C 0.856 178.141 177.300 -0.026 0.000 1.136 317 P CA 1.130 64.196 63.100 -0.056 0.000 0.778 317 P CB 0.129 31.788 31.700 -0.070 0.000 0.722 318 G N 2.778 111.578 108.800 0.000 0.000 2.194 318 G HA2 -0.366 3.594 3.960 0.000 0.000 0.236 318 G HA3 -0.366 3.594 3.960 0.000 0.000 0.236 318 G C 0.760 175.671 174.900 0.019 0.000 0.987 318 G CA 0.134 45.239 45.100 0.008 0.000 0.635 318 G HN 0.510 nan 8.290 nan 0.000 0.520 319 F N 2.100 121.986 119.950 -0.106 0.000 2.102 319 F HA -0.045 4.482 4.527 0.000 0.000 0.298 319 F C 2.625 178.378 175.800 -0.078 0.000 1.105 319 F CA 3.002 60.935 58.000 -0.112 0.000 1.239 319 F CB -0.083 38.814 39.000 -0.173 0.000 0.991 319 F HN 0.417 nan 8.300 nan 0.000 0.474 320 V N -2.296 117.580 119.914 -0.064 0.000 3.141 320 V HA -0.085 4.035 4.120 0.000 0.000 0.265 320 V C 1.767 177.769 176.094 -0.153 0.000 1.126 320 V CA 1.450 63.664 62.300 -0.143 0.000 1.141 320 V CB -0.805 31.013 31.823 -0.007 0.000 0.743 320 V HN 0.189 nan 8.190 nan 0.000 0.492 321 E N 0.695 120.821 120.200 -0.123 0.000 2.274 321 E HA 0.164 4.514 4.350 0.000 0.000 0.194 321 E C 1.069 177.592 176.600 -0.128 0.000 0.996 321 E CA 0.324 56.667 56.400 -0.095 0.000 0.840 321 E CB -0.345 29.321 29.700 -0.056 0.000 0.772 321 E HN 0.698 nan 8.360 nan 0.000 0.491 322 L N -0.146 120.955 121.223 -0.204 0.000 2.367 322 L HA 0.023 4.363 4.340 0.000 0.000 0.215 322 L C 1.054 177.810 176.870 -0.190 0.000 1.197 322 L CA -0.137 54.577 54.840 -0.210 0.000 0.836 322 L CB -0.138 41.729 42.059 -0.321 0.000 1.242 322 L HN -0.005 nan 8.230 nan 0.000 0.553 323 S N -0.604 115.001 115.700 -0.158 0.000 2.603 323 S HA 0.131 4.601 4.470 0.000 0.000 0.268 323 S C 0.782 175.296 174.600 -0.144 0.000 1.317 323 S CA -0.545 57.585 58.200 -0.117 0.000 1.012 323 S CB 0.814 63.969 63.200 -0.075 0.000 0.926 323 S HN 0.564 nan 8.310 nan 0.000 0.539 324 L N 3.382 124.545 121.223 -0.100 0.000 2.044 324 L HA 0.128 4.468 4.340 0.000 0.000 0.205 324 L C 2.870 179.700 176.870 -0.067 0.000 1.075 324 L CA 2.213 57.000 54.840 -0.088 0.000 0.747 324 L CB -0.825 41.204 42.059 -0.051 0.000 0.903 324 L HN 0.906 nan 8.230 nan 0.000 0.435 325 F N -0.568 119.358 119.950 -0.040 0.000 2.269 325 F HA -0.241 4.286 4.527 0.000 0.000 0.301 325 F C 1.935 177.720 175.800 -0.024 0.000 1.082 325 F CA 2.190 60.181 58.000 -0.014 0.000 1.360 325 F CB -1.162 37.845 39.000 0.012 0.000 1.041 325 F HN 0.256 nan 8.300 nan 0.000 0.512 326 D N -1.143 119.226 120.400 -0.052 0.000 2.137 326 D HA -0.073 4.567 4.640 0.000 0.000 0.202 326 D C 2.265 178.525 176.300 -0.067 0.000 0.970 326 D CA 1.211 55.179 54.000 -0.053 0.000 0.837 326 D CB -0.328 40.428 40.800 -0.074 0.000 0.981 326 D HN 0.621 nan 8.370 nan 0.000 0.475 327 Q N 0.074 119.784 119.800 -0.150 0.000 2.030 327 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 327 Q C 2.274 178.323 176.000 0.082 0.000 0.986 327 Q CA 1.215 56.941 55.803 -0.128 0.000 0.843 327 Q CB -0.140 28.421 28.738 -0.295 0.000 0.904 327 Q HN 0.219 nan 8.270 nan 0.000 0.420 328 V N 0.959 120.872 119.914 -0.002 0.000 2.407 328 V HA -0.253 3.868 4.120 0.000 0.000 0.248 328 V C 2.303 178.340 176.094 -0.095 0.000 1.055 328 V CA 1.815 64.081 62.300 -0.056 0.000 1.049 328 V CB -0.708 31.044 31.823 -0.120 0.000 0.662 328 V HN 0.304 nan 8.190 nan 0.000 0.455 329 R N -0.076 120.398 120.500 -0.044 0.000 2.080 329 R HA -0.153 4.187 4.340 0.000 0.000 0.236 329 R C 2.329 178.646 176.300 0.029 0.000 1.137 329 R CA 1.801 57.897 56.100 -0.006 0.000 0.943 329 R CB -0.291 30.024 30.300 0.025 0.000 0.846 329 R HN 0.441 nan 8.270 nan 0.000 0.431 330 L N 0.278 121.541 121.223 0.065 0.000 2.005 330 L HA -0.196 4.144 4.340 0.000 0.000 0.207 330 L C 2.372 179.324 176.870 0.137 0.000 1.072 330 L CA 0.676 55.580 54.840 0.107 0.000 0.744 330 L CB -0.428 41.736 42.059 0.175 0.000 0.895 330 L HN 0.272 nan 8.230 nan 0.000 0.433 331 L N 0.037 121.360 121.223 0.166 0.000 2.187 331 L HA -0.209 4.131 4.340 0.000 0.000 0.213 331 L C 2.476 179.483 176.870 0.228 0.000 1.100 331 L CA 1.565 56.515 54.840 0.183 0.000 0.765 331 L CB -1.140 41.012 42.059 0.154 0.000 0.904 331 L HN 0.325 nan 8.230 nan 0.000 0.437 332 E N -0.340 119.945 120.200 0.141 0.000 2.208 332 E HA -0.098 4.252 4.350 0.000 0.000 0.193 332 E C 2.117 178.887 176.600 0.283 0.000 0.988 332 E CA 1.169 57.705 56.400 0.225 0.000 0.828 332 E CB 0.177 29.859 29.700 -0.030 0.000 0.763 332 E HN 0.414 nan 8.360 nan 0.000 0.478 333 S N -1.079 114.703 115.700 0.137 0.000 2.458 333 S HA -0.049 4.421 4.470 0.000 0.000 0.223 333 S C 2.188 176.756 174.600 -0.054 0.000 1.019 333 S CA 0.532 58.751 58.200 0.031 0.000 0.937 333 S CB -0.167 63.044 63.200 0.018 0.000 0.788 333 S HN 0.622 nan 8.310 nan 0.000 0.511 334 C N 1.606 120.917 119.300 0.020 0.000 2.791 334 C HA 0.291 4.751 4.460 0.000 0.000 0.288 334 C C 2.577 177.563 174.990 -0.008 0.000 1.271 334 C CA -0.565 58.447 59.018 -0.010 0.000 1.726 334 C CB -1.600 26.178 27.740 0.062 0.000 2.145 334 C HN 0.802 nan 8.230 nan 0.000 0.572 335 W N 2.039 123.354 121.300 0.025 0.000 2.290 335 W HA -0.328 4.332 4.660 0.000 0.000 0.311 335 W C 2.008 178.528 176.519 0.002 0.000 1.238 335 W CA 1.783 59.134 57.345 0.009 0.000 1.255 335 W CB -1.424 28.046 29.460 0.018 0.000 1.145 335 W HN 0.335 nan 8.180 nan 0.000 0.506 336 M N 2.557 121.788 119.600 -0.616 0.000 2.067 336 M HA -0.214 4.266 4.480 0.000 0.000 0.260 336 M C 2.347 178.524 176.300 -0.204 0.000 1.069 336 M CA 2.775 57.727 55.300 -0.581 0.000 1.117 336 M CB -0.833 31.210 32.600 -0.929 0.000 1.334 336 M HN 0.263 nan 8.290 nan 0.000 0.407 337 E N -1.455 118.639 120.200 -0.176 0.000 2.107 337 E HA -0.107 4.243 4.350 0.000 0.000 0.191 337 E C 1.842 178.414 176.600 -0.046 0.000 0.982 337 E CA 1.500 57.855 56.400 -0.075 0.000 0.809 337 E CB -0.714 28.956 29.700 -0.050 0.000 0.756 337 E HN 0.397 nan 8.360 nan 0.000 0.459 338 V N 2.007 121.890 119.914 -0.052 0.000 2.407 338 V HA -0.236 3.884 4.120 0.000 0.000 0.248 338 V C 2.391 178.426 176.094 -0.098 0.000 1.055 338 V CA 1.363 63.601 62.300 -0.103 0.000 1.049 338 V CB -0.551 31.187 31.823 -0.142 0.000 0.662 338 V HN 0.261 nan 8.190 nan 0.000 0.455 339 L N -0.918 120.294 121.223 -0.019 0.000 1.976 339 L HA -0.211 4.129 4.340 0.000 0.000 0.209 339 L C 2.566 179.419 176.870 -0.028 0.000 1.071 339 L CA 1.977 56.823 54.840 0.010 0.000 0.746 339 L CB -0.456 41.674 42.059 0.119 0.000 0.890 339 L HN 0.298 nan 8.230 nan 0.000 0.432 340 M N -1.591 117.993 119.600 -0.028 0.000 2.358 340 M HA -0.219 4.261 4.480 0.000 0.000 0.264 340 M C 2.218 178.503 176.300 -0.024 0.000 1.064 340 M CA 1.226 56.497 55.300 -0.048 0.000 1.093 340 M CB -0.256 32.329 32.600 -0.025 0.000 1.401 340 M HN 0.277 nan 8.290 nan 0.000 0.440 341 M N 0.112 119.709 119.600 -0.005 0.000 2.175 341 M HA -0.029 4.451 4.480 0.000 0.000 0.264 341 M C 2.268 178.621 176.300 0.089 0.000 1.063 341 M CA 1.525 56.846 55.300 0.036 0.000 1.119 341 M CB -1.417 31.181 32.600 -0.003 0.000 1.377 341 M HN 0.355 nan 8.290 nan 0.000 0.415 342 G N -0.538 108.288 108.800 0.043 0.000 2.430 342 G HA2 -0.122 3.838 3.960 0.000 0.000 0.216 342 G HA3 -0.122 3.838 3.960 0.000 0.000 0.216 342 G C 1.473 176.367 174.900 -0.011 0.000 1.146 342 G CA 0.418 45.559 45.100 0.069 0.000 0.793 342 G HN 0.406 nan 8.290 nan 0.000 0.537 343 L N 0.568 121.735 121.223 -0.094 0.000 2.005 343 L HA 0.096 4.436 4.340 0.000 0.000 0.207 343 L C 2.826 179.577 176.870 -0.199 0.000 1.072 343 L CA 1.724 56.429 54.840 -0.226 0.000 0.744 343 L CB -0.467 41.360 42.059 -0.387 0.000 0.895 343 L HN 0.223 nan 8.230 nan 0.000 0.433 344 M N -1.748 117.782 119.600 -0.117 0.000 2.080 344 M HA -0.297 4.183 4.480 0.000 0.000 0.260 344 M C 2.258 178.510 176.300 -0.081 0.000 1.068 344 M CA 2.403 57.666 55.300 -0.063 0.000 1.109 344 M CB -0.950 31.687 32.600 0.061 0.000 1.342 344 M HN 0.571 nan 8.290 nan 0.000 0.405 345 W N 1.483 122.583 121.300 -0.334 0.000 2.350 345 W HA -0.200 4.460 4.660 0.000 0.000 0.289 345 W C 1.929 178.215 176.519 -0.389 0.000 1.215 345 W CA 1.418 58.447 57.345 -0.528 0.000 1.236 345 W CB -0.243 28.582 29.460 -1.059 0.000 1.130 345 W HN 0.212 nan 8.180 nan 0.000 0.541 346 R N -0.276 120.051 120.500 -0.288 0.000 2.200 346 R HA -0.029 4.311 4.340 0.000 0.000 0.208 346 R C 1.860 177.991 176.300 -0.281 0.000 1.033 346 R CA 1.349 57.265 56.100 -0.306 0.000 1.000 346 R CB -0.112 30.087 30.300 -0.167 0.000 0.906 346 R HN -0.062 nan 8.270 nan 0.000 0.462 347 S N 0.116 115.676 115.700 -0.234 0.000 2.568 347 S HA 0.117 4.587 4.470 0.000 0.000 0.232 347 S C 1.265 175.806 174.600 -0.099 0.000 0.975 347 S CA -0.288 57.821 58.200 -0.153 0.000 0.949 347 S CB 0.295 63.392 63.200 -0.172 0.000 0.829 347 S HN 0.246 nan 8.310 nan 0.000 0.479 348 I N 1.988 122.443 120.570 -0.193 0.000 2.226 348 I HA -0.173 3.997 4.170 0.000 0.000 0.245 348 I C 0.642 176.668 176.117 -0.152 0.000 1.100 348 I CA 1.407 62.600 61.300 -0.178 0.000 1.374 348 I CB 0.165 37.970 38.000 -0.325 0.000 1.057 348 I HN 0.113 nan 8.210 nan 0.000 0.413 349 D N -0.308 119.992 120.400 -0.166 0.000 2.336 349 D HA 0.063 4.703 4.640 0.000 0.000 0.228 349 D C -0.414 175.584 176.300 -0.503 0.000 1.120 349 D CA 0.403 54.234 54.000 -0.281 0.000 0.839 349 D CB -0.081 40.520 40.800 -0.331 0.000 0.932 349 D HN 0.463 nan 8.370 nan 0.000 0.509 350 H N -0.268 118.726 119.070 -0.126 0.000 2.569 350 H HA 0.289 4.845 4.556 0.000 0.000 0.247 350 H C -2.466 172.819 175.328 -0.072 0.000 1.346 350 H CA -1.620 54.371 56.048 -0.095 0.000 1.502 350 H CB 0.806 30.508 29.762 -0.100 0.000 1.512 350 H HN -0.146 nan 8.280 nan 0.000 0.502 351 P HA 0.017 nan 4.420 nan 0.000 0.264 351 P C 1.250 178.563 177.300 0.021 0.000 1.183 351 P CA 1.477 64.573 63.100 -0.007 0.000 0.763 351 P CB 0.827 32.510 31.700 -0.027 0.000 0.807 352 G N 1.343 110.158 108.800 0.025 0.000 2.328 352 G HA2 -0.234 3.726 3.960 0.000 0.000 0.256 352 G HA3 -0.234 3.726 3.960 0.000 0.000 0.256 352 G C 0.196 175.129 174.900 0.055 0.000 1.014 352 G CA 0.205 45.332 45.100 0.045 0.000 0.620 352 G HN 0.533 nan 8.290 nan 0.000 0.530 353 K N -0.240 120.184 120.400 0.039 0.000 2.168 353 K HA 0.813 5.133 4.320 0.000 0.000 0.239 353 K C -0.137 176.436 176.600 -0.045 0.000 0.999 353 K CA -0.795 55.503 56.287 0.019 0.000 0.900 353 K CB 1.710 34.219 32.500 0.015 0.000 1.111 353 K HN 0.230 nan 8.250 nan 0.000 0.452 354 L N 2.473 123.653 121.223 -0.071 0.000 2.489 354 L HA 0.365 4.705 4.340 0.000 0.000 0.257 354 L C -0.200 176.596 176.870 -0.124 0.000 1.215 354 L CA -0.335 54.388 54.840 -0.195 0.000 0.915 354 L CB 0.662 42.517 42.059 -0.341 0.000 1.146 354 L HN 0.474 nan 8.230 nan 0.000 0.494 355 I N 1.925 122.393 120.570 -0.169 0.000 2.856 355 I HA -0.139 4.031 4.170 0.000 0.000 0.312 355 I C 1.031 177.088 176.117 -0.099 0.000 1.186 355 I CA 0.354 61.579 61.300 -0.125 0.000 2.036 355 I CB -0.400 37.470 38.000 -0.216 0.000 1.589 355 I HN 0.525 nan 8.210 nan 0.000 0.968 356 F N 3.458 123.337 119.950 -0.118 0.000 2.307 356 F HA -0.050 4.477 4.527 0.000 0.000 0.301 356 F C 1.456 177.228 175.800 -0.046 0.000 1.076 356 F CA 0.968 58.922 58.000 -0.077 0.000 1.383 356 F CB -0.063 38.899 39.000 -0.063 0.000 1.055 356 F HN 0.572 nan 8.300 nan 0.000 0.526 357 A N -1.966 120.921 122.820 0.112 0.000 2.452 357 A HA 0.413 4.733 4.320 0.000 0.000 0.294 357 A C -2.142 175.441 177.584 -0.001 0.000 1.010 357 A CA -0.934 51.139 52.037 0.059 0.000 0.613 357 A CB -0.320 18.731 19.000 0.085 0.000 1.363 357 A HN -0.173 nan 8.150 nan 0.000 0.463 358 P HA -0.104 nan 4.420 nan 0.000 0.221 358 P C 0.608 177.875 177.300 -0.055 0.000 1.145 358 P CA 2.115 65.171 63.100 -0.074 0.000 0.795 358 P CB 0.297 31.943 31.700 -0.091 0.000 0.775 359 D N -1.857 118.527 120.400 -0.027 0.000 2.463 359 D HA 0.012 4.652 4.640 0.000 0.000 0.237 359 D C 0.593 176.872 176.300 -0.035 0.000 1.013 359 D CA 0.100 54.082 54.000 -0.031 0.000 0.910 359 D CB -0.263 40.525 40.800 -0.019 0.000 1.080 359 D HN -0.026 nan 8.370 nan 0.000 0.498 360 L N 2.152 123.369 121.223 -0.010 0.000 2.375 360 L HA 0.343 4.683 4.340 0.000 0.000 0.276 360 L C -1.074 175.811 176.870 0.026 0.000 1.162 360 L CA -0.508 54.322 54.840 -0.018 0.000 0.991 360 L CB 0.822 42.879 42.059 -0.003 0.000 1.315 360 L HN -0.071 nan 8.230 nan 0.000 0.431 361 V N 4.998 124.895 119.914 -0.029 0.000 2.370 361 V HA 0.414 4.534 4.120 0.000 0.000 0.283 361 V C 0.106 176.186 176.094 -0.024 0.000 1.023 361 V CA -0.497 61.797 62.300 -0.009 0.000 0.857 361 V CB 1.753 33.538 31.823 -0.064 0.000 0.985 361 V HN 0.434 nan 8.190 nan 0.000 0.443 362 L N 3.475 124.731 121.223 0.056 0.000 2.341 362 L HA 0.587 4.927 4.340 0.000 0.000 0.278 362 L C -0.355 176.587 176.870 0.119 0.000 1.005 362 L CA -0.679 54.199 54.840 0.064 0.000 0.818 362 L CB 2.106 44.252 42.059 0.147 0.000 1.259 362 L HN 0.505 nan 8.230 nan 0.000 0.418 363 D N 0.904 121.364 120.400 0.101 0.000 2.357 363 D HA 0.110 4.750 4.640 0.000 0.000 0.242 363 D C 1.013 177.450 176.300 0.228 0.000 1.153 363 D CA -0.176 53.893 54.000 0.116 0.000 0.918 363 D CB 1.298 42.139 40.800 0.068 0.000 1.181 363 D HN 0.392 nan 8.370 nan 0.000 0.435 364 R N 1.229 121.851 120.500 0.202 0.000 2.096 364 R HA -0.194 4.146 4.340 0.000 0.000 0.229 364 R C 0.855 177.263 176.300 0.181 0.000 1.134 364 R CA 1.787 58.050 56.100 0.272 0.000 0.917 364 R CB -0.361 30.040 30.300 0.167 0.000 0.832 364 R HN 0.514 nan 8.270 nan 0.000 0.430 365 D N 0.726 121.186 120.400 0.100 0.000 2.170 365 D HA -0.219 4.421 4.640 0.000 0.000 0.193 365 D C 1.654 177.977 176.300 0.038 0.000 1.004 365 D CA 1.481 55.512 54.000 0.052 0.000 0.860 365 D CB -0.473 40.356 40.800 0.049 0.000 0.931 365 D HN 0.475 nan 8.370 nan 0.000 0.448 366 E N -0.093 120.156 120.200 0.081 0.000 2.444 366 E HA -0.134 4.216 4.350 0.000 0.000 0.204 366 E C 1.931 178.551 176.600 0.034 0.000 1.049 366 E CA 0.804 57.271 56.400 0.113 0.000 0.872 366 E CB -0.206 29.550 29.700 0.094 0.000 0.791 366 E HN 0.375 nan 8.360 nan 0.000 0.548 367 G N 0.606 109.301 108.800 -0.176 0.000 2.425 367 G HA2 -0.300 3.660 3.960 0.000 0.000 0.213 367 G HA3 -0.300 3.660 3.960 0.000 0.000 0.213 367 G C 1.750 176.474 174.900 -0.293 0.000 1.201 367 G CA 1.054 45.816 45.100 -0.562 0.000 0.799 367 G HN 0.359 nan 8.290 nan 0.000 0.534 368 K N 0.246 120.538 120.400 -0.179 0.000 2.144 368 K HA -0.224 4.096 4.320 0.000 0.000 0.209 368 K C 2.284 178.842 176.600 -0.070 0.000 1.047 368 K CA 1.924 58.151 56.287 -0.099 0.000 0.927 368 K CB -1.685 30.784 32.500 -0.052 0.000 0.716 368 K HN 0.428 nan 8.250 nan 0.000 0.454 369 C N -0.487 118.783 119.300 -0.049 0.000 2.393 369 C HA 0.128 4.588 4.460 0.000 0.000 0.292 369 C C 1.371 176.313 174.990 -0.080 0.000 1.347 369 C CA 0.669 59.655 59.018 -0.053 0.000 1.810 369 C CB -1.529 26.194 27.740 -0.028 0.000 1.899 369 C HN 0.659 nan 8.230 nan 0.000 0.532 370 V N -1.202 118.667 119.914 -0.076 0.000 2.638 370 V HA 0.776 4.896 4.120 0.000 0.000 0.306 370 V C -0.382 175.684 176.094 -0.047 0.000 1.052 370 V CA -0.030 62.234 62.300 -0.060 0.000 0.885 370 V CB 1.444 33.234 31.823 -0.056 0.000 0.999 370 V HN 0.272 nan 8.190 nan 0.000 0.424 371 E N 3.104 123.307 120.200 0.004 0.000 2.366 371 E HA 0.563 4.913 4.350 0.000 0.000 0.266 371 E C 1.343 178.040 176.600 0.161 0.000 1.051 371 E CA 0.289 56.714 56.400 0.042 0.000 0.884 371 E CB 0.887 30.608 29.700 0.035 0.000 1.006 371 E HN 2.684 nan 8.360 nan 0.000 0.417 372 G N 0.556 109.455 108.800 0.164 0.000 2.640 372 G HA2 -0.362 3.598 3.960 0.000 0.000 0.226 372 G HA3 -0.362 3.598 3.960 0.000 0.000 0.226 372 G C 1.598 176.600 174.900 0.171 0.000 1.222 372 G CA 0.596 45.903 45.100 0.345 0.000 0.729 372 G HN 0.865 nan 8.290 nan 0.000 0.516 373 I N 0.805 121.333 120.570 -0.069 0.000 2.194 373 I HA -0.206 3.964 4.170 0.000 0.000 0.246 373 I C 2.691 178.670 176.117 -0.230 0.000 1.093 373 I CA 1.860 63.009 61.300 -0.253 0.000 1.355 373 I CB -0.337 37.464 38.000 -0.333 0.000 1.046 373 I HN 0.368 nan 8.210 nan 0.000 0.413 374 L N 0.965 122.044 121.223 -0.241 0.000 2.127 374 L HA -0.237 4.103 4.340 0.000 0.000 0.211 374 L C 2.318 179.187 176.870 -0.003 0.000 1.089 374 L CA 1.852 56.565 54.840 -0.212 0.000 0.757 374 L CB -0.677 41.302 42.059 -0.133 0.000 0.899 374 L HN 0.214 nan 8.230 nan 0.000 0.434 375 E N -0.448 119.781 120.200 0.048 0.000 2.058 375 E HA -0.252 4.098 4.350 0.000 0.000 0.194 375 E C 2.258 178.951 176.600 0.156 0.000 0.997 375 E CA 1.845 58.305 56.400 0.100 0.000 0.801 375 E CB -0.224 29.540 29.700 0.106 0.000 0.746 375 E HN 0.575 nan 8.360 nan 0.000 0.450 376 I N 0.412 121.097 120.570 0.191 0.000 2.151 376 I HA -0.308 3.862 4.170 0.000 0.000 0.243 376 I C 2.231 178.552 176.117 0.340 0.000 1.080 376 I CA 1.382 62.833 61.300 0.251 0.000 1.339 376 I CB -0.460 37.703 38.000 0.270 0.000 1.039 376 I HN 0.120 nan 8.210 nan 0.000 0.409 377 F N 1.236 121.231 119.950 0.075 0.000 2.120 377 F HA -0.300 4.227 4.527 0.000 0.000 0.300 377 F C 2.250 178.082 175.800 0.054 0.000 1.095 377 F CA 1.134 59.181 58.000 0.078 0.000 1.249 377 F CB -0.428 38.622 39.000 0.084 0.000 0.995 377 F HN 0.166 nan 8.300 nan 0.000 0.480 378 D N -0.074 120.478 120.400 0.253 0.000 2.144 378 D HA -0.191 4.449 4.640 0.000 0.000 0.199 378 D C 2.158 178.517 176.300 0.098 0.000 0.984 378 D CA 1.114 55.198 54.000 0.140 0.000 0.834 378 D CB -0.295 40.569 40.800 0.108 0.000 0.955 378 D HN 0.251 nan 8.370 nan 0.000 0.465 379 M N -0.265 119.406 119.600 0.119 0.000 2.098 379 M HA -0.063 4.417 4.480 0.000 0.000 0.262 379 M C 1.966 178.304 176.300 0.063 0.000 1.072 379 M CA 1.043 56.400 55.300 0.095 0.000 1.133 379 M CB -0.009 32.677 32.600 0.144 0.000 1.344 379 M HN 0.020 nan 8.290 nan 0.000 0.414 380 L N 0.002 121.263 121.223 0.063 0.000 1.970 380 L HA -0.265 4.075 4.340 0.000 0.000 0.212 380 L C 2.342 179.212 176.870 -0.000 0.000 1.071 380 L CA 1.379 56.225 54.840 0.011 0.000 0.751 380 L CB -0.983 41.031 42.059 -0.074 0.000 0.889 380 L HN 0.343 nan 8.230 nan 0.000 0.432 381 L N -0.177 121.046 121.223 -0.000 0.000 2.043 381 L HA -0.264 4.076 4.340 0.000 0.000 0.212 381 L C 2.888 179.756 176.870 -0.003 0.000 1.075 381 L CA 1.326 56.166 54.840 0.001 0.000 0.752 381 L CB -0.843 41.235 42.059 0.031 0.000 0.891 381 L HN 0.306 nan 8.230 nan 0.000 0.432 382 A N -0.423 122.393 122.820 -0.007 0.000 1.877 382 A HA -0.186 4.134 4.320 0.000 0.000 0.216 382 A C 2.375 179.907 177.584 -0.088 0.000 1.186 382 A CA 2.309 54.317 52.037 -0.048 0.000 0.620 382 A CB -0.899 18.067 19.000 -0.058 0.000 0.822 382 A HN 0.398 nan 8.150 nan 0.000 0.443 383 T N -0.075 114.437 114.554 -0.069 0.000 2.821 383 T HA -0.100 4.250 4.350 0.000 0.000 0.267 383 T C 1.981 176.677 174.700 -0.008 0.000 1.046 383 T CA 1.853 63.893 62.100 -0.099 0.000 1.139 383 T CB -0.562 68.313 68.868 0.011 0.000 0.871 383 T HN 0.572 nan 8.240 nan 0.000 0.454 384 T N 1.904 116.507 114.554 0.081 0.000 2.746 384 T HA -0.083 4.267 4.350 0.000 0.000 0.267 384 T C 2.400 177.152 174.700 0.087 0.000 1.039 384 T CA 1.291 63.478 62.100 0.145 0.000 1.142 384 T CB -0.405 68.491 68.868 0.046 0.000 0.866 384 T HN 0.287 nan 8.240 nan 0.000 0.444 385 S N 0.628 116.334 115.700 0.010 0.000 2.382 385 S HA -0.026 4.444 4.470 0.000 0.000 0.228 385 S C 2.150 176.732 174.600 -0.029 0.000 1.027 385 S CA 0.688 58.880 58.200 -0.013 0.000 0.991 385 S CB -0.183 62.998 63.200 -0.032 0.000 0.823 385 S HN 0.346 nan 8.310 nan 0.000 0.469 386 R N -0.144 120.300 120.500 -0.094 0.000 2.073 386 R HA -0.050 4.290 4.340 0.000 0.000 0.234 386 R C 1.926 178.164 176.300 -0.103 0.000 1.134 386 R CA 1.304 57.310 56.100 -0.157 0.000 0.952 386 R CB -0.451 29.666 30.300 -0.303 0.000 0.850 386 R HN 0.365 nan 8.270 nan 0.000 0.433 387 F N 0.759 120.717 119.950 0.014 0.000 2.126 387 F HA -0.191 4.336 4.527 0.000 0.000 0.299 387 F C 2.664 178.482 175.800 0.031 0.000 1.096 387 F CA 1.449 59.477 58.000 0.047 0.000 1.255 387 F CB -0.558 38.490 39.000 0.081 0.000 0.997 387 F HN 0.046 nan 8.300 nan 0.000 0.479 388 R N 0.573 121.178 120.500 0.175 0.000 2.080 388 R HA -0.172 4.168 4.340 0.000 0.000 0.236 388 R C 2.161 178.489 176.300 0.047 0.000 1.137 388 R CA 1.794 57.936 56.100 0.070 0.000 0.943 388 R CB -0.258 30.049 30.300 0.011 0.000 0.846 388 R HN 0.110 nan 8.270 nan 0.000 0.431 389 E N 0.960 121.175 120.200 0.025 0.000 2.097 389 E HA -0.209 4.141 4.350 0.000 0.000 0.196 389 E C 2.068 178.684 176.600 0.027 0.000 1.000 389 E CA 1.139 57.545 56.400 0.009 0.000 0.804 389 E CB -0.293 29.399 29.700 -0.013 0.000 0.740 389 E HN 0.470 nan 8.360 nan 0.000 0.454 390 L N 0.029 121.284 121.223 0.053 0.000 2.362 390 L HA -0.071 4.269 4.340 0.000 0.000 0.219 390 L C 1.245 178.168 176.870 0.089 0.000 1.134 390 L CA 0.993 55.876 54.840 0.072 0.000 0.807 390 L CB -0.932 41.192 42.059 0.109 0.000 0.927 390 L HN 0.185 nan 8.230 nan 0.000 0.447 391 K N 0.588 121.045 120.400 0.095 0.000 3.372 391 K HA -0.193 4.127 4.320 0.000 0.000 0.272 391 K C -0.198 176.483 176.600 0.135 0.000 1.037 391 K CA 0.976 57.314 56.287 0.086 0.000 0.777 391 K CB -2.905 29.626 32.500 0.053 0.000 1.347 391 K HN 0.276 nan 8.250 nan 0.000 0.460 392 L N 1.471 122.817 121.223 0.206 0.000 2.499 392 L HA 0.290 4.630 4.340 0.000 0.000 0.273 392 L C 0.620 177.667 176.870 0.295 0.000 1.195 392 L CA 0.214 55.210 54.840 0.260 0.000 0.882 392 L CB 0.847 43.103 42.059 0.328 0.000 1.133 392 L HN 0.574 nan 8.230 nan 0.000 0.483 393 Q N 3.318 123.258 119.800 0.233 0.000 2.260 393 Q HA 0.097 4.437 4.340 0.000 0.000 0.242 393 Q C 0.915 177.082 176.000 0.279 0.000 0.932 393 Q CA -0.373 55.586 55.803 0.260 0.000 0.891 393 Q CB 0.818 29.655 28.738 0.164 0.000 1.222 393 Q HN 0.672 nan 8.270 nan 0.000 0.453 394 H N 2.275 121.525 119.070 0.300 0.000 2.426 394 H HA -0.125 4.431 4.556 0.000 0.000 0.298 394 H C 1.006 176.334 175.328 -0.000 0.000 1.107 394 H CA 1.866 58.010 56.048 0.160 0.000 1.298 394 H CB 0.640 30.577 29.762 0.292 0.000 1.377 394 H HN 0.472 nan 8.280 nan 0.000 0.519 395 K N 0.206 120.734 120.400 0.213 0.000 2.031 395 K HA -0.081 4.239 4.320 0.000 0.000 0.205 395 K C 2.245 178.877 176.600 0.053 0.000 1.049 395 K CA 1.242 57.602 56.287 0.122 0.000 0.939 395 K CB 0.030 32.612 32.500 0.137 0.000 0.717 395 K HN 0.416 nan 8.250 nan 0.000 0.438 396 E N 0.183 120.416 120.200 0.056 0.000 2.153 396 E HA -0.222 4.128 4.350 0.000 0.000 0.194 396 E C 1.887 178.449 176.600 -0.064 0.000 0.988 396 E CA 1.107 57.522 56.400 0.026 0.000 0.811 396 E CB -0.178 29.562 29.700 0.066 0.000 0.746 396 E HN 0.332 nan 8.360 nan 0.000 0.466 397 Y N 1.569 121.698 120.300 -0.286 0.000 2.163 397 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 397 Y C 1.877 177.538 175.900 -0.399 0.000 1.136 397 Y CA 1.281 59.051 58.100 -0.550 0.000 1.147 397 Y CB -0.329 37.325 38.460 -1.344 0.000 0.987 397 Y HN -0.081 nan 8.280 nan 0.000 0.509 398 L N -0.944 119.942 121.223 -0.562 0.000 2.042 398 L HA -0.302 4.038 4.340 0.000 0.000 0.210 398 L C 2.670 179.364 176.870 -0.293 0.000 1.076 398 L CA 1.498 56.060 54.840 -0.463 0.000 0.749 398 L CB -0.917 41.059 42.059 -0.139 0.000 0.893 398 L HN 0.372 nan 8.230 nan 0.000 0.432 399 C N -0.897 118.299 119.300 -0.174 0.000 2.453 399 C HA -0.121 4.339 4.460 0.000 0.000 0.277 399 C C 2.843 177.772 174.990 -0.101 0.000 1.262 399 C CA 0.869 59.832 59.018 -0.092 0.000 1.718 399 C CB -0.577 27.152 27.740 -0.019 0.000 2.031 399 C HN 0.563 nan 8.230 nan 0.000 0.480 400 V N 0.409 120.242 119.914 -0.135 0.000 2.490 400 V HA -0.202 3.918 4.120 0.000 0.000 0.250 400 V C 2.298 178.321 176.094 -0.118 0.000 1.061 400 V CA 2.349 64.594 62.300 -0.091 0.000 1.064 400 V CB -0.894 30.893 31.823 -0.060 0.000 0.670 400 V HN 0.603 nan 8.190 nan 0.000 0.461 401 K N 1.147 121.394 120.400 -0.254 0.000 2.026 401 K HA -0.069 4.251 4.320 0.000 0.000 0.208 401 K C 2.218 178.856 176.600 0.063 0.000 1.048 401 K CA 1.708 57.871 56.287 -0.206 0.000 0.929 401 K CB -0.511 31.709 32.500 -0.467 0.000 0.713 401 K HN 0.551 nan 8.250 nan 0.000 0.439 402 A N 0.792 123.671 122.820 0.098 0.000 1.968 402 A HA -0.086 4.234 4.320 0.000 0.000 0.217 402 A C 2.067 179.675 177.584 0.039 0.000 1.169 402 A CA 1.260 53.367 52.037 0.117 0.000 0.638 402 A CB -0.390 18.591 19.000 -0.031 0.000 0.812 402 A HN 0.334 nan 8.150 nan 0.000 0.446 403 M N -0.513 119.093 119.600 0.010 0.000 2.159 403 M HA -0.100 4.380 4.480 0.000 0.000 0.263 403 M C 1.945 178.259 176.300 0.024 0.000 1.063 403 M CA 1.433 56.738 55.300 0.008 0.000 1.110 403 M CB -0.503 32.100 32.600 0.005 0.000 1.374 403 M HN 0.395 nan 8.290 nan 0.000 0.411 404 I N 0.066 120.657 120.570 0.035 0.000 2.286 404 I HA -0.281 3.889 4.170 0.000 0.000 0.248 404 I C 2.384 178.535 176.117 0.056 0.000 1.115 404 I CA 0.973 62.295 61.300 0.037 0.000 1.392 404 I CB -0.384 37.633 38.000 0.028 0.000 1.065 404 I HN 0.316 nan 8.210 nan 0.000 0.418 405 L N 0.599 121.887 121.223 0.109 0.000 2.131 405 L HA -0.043 4.297 4.340 0.000 0.000 0.206 405 L C 2.081 178.994 176.870 0.072 0.000 1.087 405 L CA 1.664 56.580 54.840 0.127 0.000 0.767 405 L CB -0.263 41.915 42.059 0.200 0.000 0.917 405 L HN 0.092 nan 8.230 nan 0.000 0.441 406 L N -0.212 121.036 121.223 0.042 0.000 2.492 406 L HA 0.055 4.395 4.340 0.000 0.000 0.223 406 L C 0.614 177.490 176.870 0.011 0.000 1.132 406 L CA 0.275 55.136 54.840 0.035 0.000 0.850 406 L CB -0.421 41.647 42.059 0.014 0.000 0.966 406 L HN 0.392 nan 8.230 nan 0.000 0.454 407 N N -0.220 118.479 118.700 -0.002 0.000 2.540 407 N HA 0.148 4.888 4.740 0.000 0.000 0.275 407 N C -0.084 175.393 175.510 -0.056 0.000 1.053 407 N CA 0.684 53.711 53.050 -0.038 0.000 0.876 407 N CB 1.569 40.044 38.487 -0.020 0.000 1.284 407 N HN 0.054 nan 8.380 nan 0.000 0.518 408 S N 0.387 116.022 115.700 -0.109 0.000 3.446 408 S HA -0.058 4.412 4.470 0.000 0.000 0.129 408 S C 0.180 174.691 174.600 -0.149 0.000 0.819 408 S CA -0.054 58.083 58.200 -0.106 0.000 1.474 408 S CB -1.179 61.997 63.200 -0.041 0.000 1.037 408 S HN 0.481 nan 8.310 nan 0.000 0.680 409 S N 1.922 117.506 115.700 -0.192 0.000 2.626 409 S HA 0.594 5.064 4.470 0.000 0.000 0.257 409 S C 0.678 175.076 174.600 -0.336 0.000 1.288 409 S CA -0.583 57.506 58.200 -0.185 0.000 0.980 409 S CB 0.097 63.227 63.200 -0.117 0.000 0.975 409 S HN 0.240 nan 8.310 nan 0.000 0.577 410 M N 2.087 121.628 119.600 -0.099 0.000 3.029 410 M HA 0.263 4.743 4.480 0.000 0.000 0.267 410 M C -1.086 175.414 176.300 0.333 0.000 1.270 410 M CA -0.346 55.026 55.300 0.119 0.000 1.101 410 M CB -2.019 30.669 32.600 0.146 0.000 1.266 410 M HN 0.704 nan 8.290 nan 0.000 0.503 417 T N -0.672 113.898 114.554 0.026 0.000 4.441 417 T HA 0.761 5.111 4.350 0.000 0.000 0.323 417 T C 0.646 175.356 174.700 0.016 0.000 0.885 417 T CA 1.758 63.870 62.100 0.020 0.000 0.878 417 T CB -1.134 67.749 68.868 0.025 0.000 1.042 417 T HN 2.749 nan 8.240 nan 0.000 0.485 418 Q N 0.130 119.939 119.800 0.015 0.000 3.241 418 Q HA 0.210 4.550 4.340 0.000 0.000 0.030 418 Q C -0.079 175.925 176.000 0.007 0.000 1.714 418 Q CA 1.276 57.085 55.803 0.010 0.000 0.238 418 Q CB -1.362 27.380 28.738 0.006 0.000 0.590 418 Q HN 1.313 nan 8.270 nan 0.000 0.323 419 D N -1.791 118.611 120.400 0.004 0.000 3.497 419 D HA 0.266 4.907 4.640 0.000 0.000 0.109 419 D C -0.592 175.707 176.300 -0.002 0.000 0.756 419 D CA 0.734 54.733 54.000 -0.001 0.000 1.863 419 D CB -1.254 39.545 40.800 -0.001 0.000 0.565 419 D HN 1.762 nan 8.370 nan 0.000 0.827 420 A N 1.083 123.902 122.820 -0.002 0.000 2.366 420 A HA 0.560 4.880 4.320 0.000 0.000 0.322 420 A C 0.679 178.257 177.584 -0.009 0.000 1.397 420 A CA -0.077 51.959 52.037 -0.002 0.000 0.984 420 A CB 0.697 19.700 19.000 0.004 0.000 1.149 420 A HN 0.169 nan 8.150 nan 0.000 0.540 421 D N 0.815 121.206 120.400 -0.014 0.000 2.337 421 D HA 0.020 4.660 4.640 0.000 0.000 0.349 421 D C 1.350 177.635 176.300 -0.024 0.000 1.123 421 D CA 1.034 55.021 54.000 -0.021 0.000 0.887 421 D CB 0.424 41.209 40.800 -0.026 0.000 1.396 421 D HN 0.362 nan 8.370 nan 0.000 0.510 422 S N -0.858 114.829 115.700 -0.022 0.000 2.355 422 S HA -0.050 4.420 4.470 0.000 0.000 0.216 422 S C 1.908 176.500 174.600 -0.013 0.000 1.037 422 S CA 1.462 59.644 58.200 -0.031 0.000 0.955 422 S CB -0.346 62.832 63.200 -0.037 0.000 0.877 422 S HN 0.318 nan 8.310 nan 0.000 0.488 423 S N 1.588 117.289 115.700 0.001 0.000 2.462 423 S HA -0.062 4.408 4.470 0.000 0.000 0.243 423 S C 1.787 176.400 174.600 0.022 0.000 1.003 423 S CA 0.699 58.910 58.200 0.019 0.000 0.970 423 S CB -0.464 62.754 63.200 0.030 0.000 0.762 423 S HN 0.448 nan 8.310 nan 0.000 0.510 424 R N 0.807 121.313 120.500 0.011 0.000 2.057 424 R HA 0.180 4.520 4.340 0.000 0.000 0.224 424 R C 2.347 178.665 176.300 0.029 0.000 1.136 424 R CA 1.080 57.187 56.100 0.012 0.000 0.968 424 R CB -0.308 29.985 30.300 -0.012 0.000 0.863 424 R HN 0.245 nan 8.270 nan 0.000 0.433 425 K N 1.116 121.525 120.400 0.015 0.000 2.097 425 K HA -0.121 4.199 4.320 0.000 0.000 0.206 425 K C 1.897 178.536 176.600 0.066 0.000 1.049 425 K CA 0.798 57.111 56.287 0.043 0.000 0.933 425 K CB -0.465 32.036 32.500 0.002 0.000 0.717 425 K HN 0.006 nan 8.250 nan 0.000 0.442 426 L N 0.165 121.407 121.223 0.030 0.000 2.046 426 L HA -0.052 4.288 4.340 0.000 0.000 0.208 426 L C 1.916 178.812 176.870 0.043 0.000 1.077 426 L CA 2.107 56.963 54.840 0.027 0.000 0.747 426 L CB -0.943 41.125 42.059 0.014 0.000 0.896 426 L HN 0.141 nan 8.230 nan 0.000 0.432 427 A N -1.500 121.355 122.820 0.058 0.000 1.902 427 A HA -0.277 4.043 4.320 0.000 0.000 0.217 427 A C 2.428 180.063 177.584 0.085 0.000 1.181 427 A CA 1.676 53.751 52.037 0.063 0.000 0.623 427 A CB -1.161 17.878 19.000 0.064 0.000 0.818 427 A HN 0.751 nan 8.150 nan 0.000 0.443 428 H N -1.228 117.839 119.070 -0.005 0.000 2.423 428 H HA -0.075 4.481 4.556 0.000 0.000 0.297 428 H C 1.918 177.238 175.328 -0.014 0.000 1.075 428 H CA 1.523 57.565 56.048 -0.010 0.000 1.342 428 H CB 0.107 29.860 29.762 -0.016 0.000 1.395 428 H HN 0.366 nan 8.280 nan 0.000 0.530 429 L N 0.854 122.053 121.223 -0.040 0.000 2.068 429 L HA -0.068 4.272 4.340 0.000 0.000 0.204 429 L C 2.536 179.357 176.870 -0.082 0.000 1.076 429 L CA 1.051 55.835 54.840 -0.094 0.000 0.753 429 L CB -0.920 41.128 42.059 -0.019 0.000 0.910 429 L HN 0.269 nan 8.230 nan 0.000 0.439 430 L N -0.608 120.595 121.223 -0.033 0.000 2.079 430 L HA -0.277 4.063 4.340 0.000 0.000 0.210 430 L C 2.159 179.007 176.870 -0.037 0.000 1.081 430 L CA 1.468 56.294 54.840 -0.023 0.000 0.752 430 L CB -0.276 41.784 42.059 0.002 0.000 0.896 430 L HN 0.427 nan 8.230 nan 0.000 0.433 431 N N -0.253 118.417 118.700 -0.048 0.000 2.013 431 N HA -0.191 4.549 4.740 0.000 0.000 0.195 431 N C 1.843 177.299 175.510 -0.091 0.000 1.051 431 N CA 1.871 54.889 53.050 -0.054 0.000 0.851 431 N CB -0.250 38.211 38.487 -0.043 0.000 1.044 431 N HN 0.370 nan 8.380 nan 0.000 0.422 432 A N 0.153 122.866 122.820 -0.178 0.000 1.884 432 A HA -0.188 4.132 4.320 0.000 0.000 0.219 432 A C 2.397 179.916 177.584 -0.108 0.000 1.197 432 A CA 2.036 53.967 52.037 -0.176 0.000 0.637 432 A CB -1.196 17.653 19.000 -0.252 0.000 0.827 432 A HN 0.169 nan 8.150 nan 0.000 0.450 433 V N -0.416 119.442 119.914 -0.093 0.000 2.231 433 V HA -0.291 3.829 4.120 0.000 0.000 0.248 433 V C 2.713 178.793 176.094 -0.022 0.000 1.054 433 V CA 2.637 64.901 62.300 -0.060 0.000 1.015 433 V CB -1.567 30.222 31.823 -0.056 0.000 0.638 433 V HN 0.619 nan 8.190 nan 0.000 0.444 434 T N -0.551 113.994 114.554 -0.015 0.000 2.737 434 T HA -0.229 4.121 4.350 0.000 0.000 0.269 434 T C 1.680 176.397 174.700 0.029 0.000 1.040 434 T CA 1.765 63.872 62.100 0.011 0.000 1.142 434 T CB -0.405 68.470 68.868 0.011 0.000 0.861 434 T HN 0.514 nan 8.240 nan 0.000 0.456 435 D N 0.973 121.381 120.400 0.013 0.000 2.097 435 D HA 0.009 4.649 4.640 0.000 0.000 0.197 435 D C 2.459 178.814 176.300 0.093 0.000 0.984 435 D CA 1.201 55.224 54.000 0.039 0.000 0.826 435 D CB -0.333 40.467 40.800 0.000 0.000 0.973 435 D HN 0.392 nan 8.370 nan 0.000 0.460 436 A N 1.074 123.923 122.820 0.047 0.000 1.940 436 A HA -0.181 4.139 4.320 0.000 0.000 0.219 436 A C 2.182 179.921 177.584 0.260 0.000 1.176 436 A CA 1.080 53.178 52.037 0.102 0.000 0.631 436 A CB -0.660 18.331 19.000 -0.014 0.000 0.814 436 A HN 0.248 nan 8.150 nan 0.000 0.446 437 L N 0.423 121.734 121.223 0.146 0.000 2.093 437 L HA -0.094 4.246 4.340 0.000 0.000 0.208 437 L C 2.504 179.450 176.870 0.126 0.000 1.085 437 L CA 2.310 57.227 54.840 0.128 0.000 0.755 437 L CB -0.472 41.628 42.059 0.069 0.000 0.904 437 L HN 0.388 nan 8.230 nan 0.000 0.435 438 V N -2.833 117.156 119.914 0.125 0.000 2.667 438 V HA -0.203 3.917 4.120 0.000 0.000 0.252 438 V C 2.163 178.323 176.094 0.109 0.000 1.065 438 V CA 1.385 63.741 62.300 0.093 0.000 1.083 438 V CB -1.470 30.402 31.823 0.082 0.000 0.692 438 V HN 0.689 nan 8.190 nan 0.000 0.468 439 W N 1.085 122.385 121.300 0.000 0.000 2.353 439 W HA -0.118 4.542 4.660 0.000 0.000 0.319 439 W C 2.277 178.799 176.519 0.005 0.000 1.207 439 W CA 2.701 60.046 57.345 0.000 0.000 1.291 439 W CB -0.602 28.854 29.460 -0.006 0.000 1.159 439 W HN 0.084 nan 8.180 nan 0.000 0.478 440 V N 1.861 121.781 119.914 0.010 0.000 2.282 440 V HA -0.385 3.735 4.120 0.000 0.000 0.249 440 V C 2.305 178.228 176.094 -0.286 0.000 1.057 440 V CA 2.449 64.585 62.300 -0.273 0.000 1.032 440 V CB -1.031 30.839 31.823 0.078 0.000 0.645 440 V HN 0.292 nan 8.190 nan 0.000 0.447 441 I N 0.236 120.733 120.570 -0.122 0.000 2.208 441 I HA -0.271 3.899 4.170 0.000 0.000 0.245 441 I C 2.664 178.693 176.117 -0.146 0.000 1.097 441 I CA 1.565 62.809 61.300 -0.092 0.000 1.363 441 I CB -0.711 37.274 38.000 -0.025 0.000 1.051 441 I HN 0.319 nan 8.210 nan 0.000 0.413 442 A N 0.837 123.543 122.820 -0.189 0.000 1.877 442 A HA -0.243 4.077 4.320 0.000 0.000 0.216 442 A C 2.395 179.821 177.584 -0.262 0.000 1.186 442 A CA 1.640 53.564 52.037 -0.189 0.000 0.620 442 A CB -0.519 18.383 19.000 -0.163 0.000 0.822 442 A HN 0.230 nan 8.150 nan 0.000 0.443 443 K N 0.676 120.793 120.400 -0.472 0.000 2.113 443 K HA -0.174 4.146 4.320 0.000 0.000 0.208 443 K C 2.208 178.659 176.600 -0.248 0.000 1.047 443 K CA 1.836 57.854 56.287 -0.447 0.000 0.928 443 K CB -0.624 31.431 32.500 -0.742 0.000 0.716 443 K HN 0.454 nan 8.250 nan 0.000 0.446 444 S N -0.746 114.827 115.700 -0.211 0.000 2.407 444 S HA -0.184 4.286 4.470 0.000 0.000 0.235 444 S C 1.459 176.007 174.600 -0.086 0.000 1.036 444 S CA 2.582 60.711 58.200 -0.118 0.000 1.013 444 S CB -0.424 62.725 63.200 -0.084 0.000 0.820 444 S HN 0.661 nan 8.310 nan 0.000 0.476 445 G N 0.515 109.260 108.800 -0.092 0.000 2.213 445 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 445 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 445 G C 0.358 175.233 174.900 -0.043 0.000 0.991 445 G CA 0.128 45.190 45.100 -0.063 0.000 0.629 445 G HN 1.080 nan 8.290 nan 0.000 0.517 446 I N 0.857 121.403 120.570 -0.039 0.000 3.327 446 I HA 0.574 4.744 4.170 0.000 0.000 0.280 446 I C 1.044 177.147 176.117 -0.022 0.000 1.207 446 I CA -0.083 61.202 61.300 -0.025 0.000 1.280 446 I CB 0.438 38.427 38.000 -0.019 0.000 1.417 446 I HN 0.409 nan 8.210 nan 0.000 0.639 447 S N 1.643 117.335 115.700 -0.014 0.000 2.593 447 S HA 0.050 4.520 4.470 0.000 0.000 0.269 447 S C 1.062 175.658 174.600 -0.008 0.000 1.334 447 S CA -0.098 58.096 58.200 -0.010 0.000 1.015 447 S CB 1.466 64.662 63.200 -0.006 0.000 0.912 447 S HN 0.779 nan 8.310 nan 0.000 0.541 448 S N 0.212 115.908 115.700 -0.005 0.000 2.440 448 S HA -0.179 4.291 4.470 0.000 0.000 0.240 448 S C 1.818 176.419 174.600 0.002 0.000 1.014 448 S CA 1.390 59.590 58.200 -0.001 0.000 0.980 448 S CB -0.537 62.664 63.200 0.002 0.000 0.775 448 S HN 0.768 nan 8.310 nan 0.000 0.499 449 Q N -0.105 119.696 119.800 0.001 0.000 2.187 449 Q HA -0.045 4.295 4.340 0.000 0.000 0.199 449 Q C 1.890 177.892 176.000 0.004 0.000 0.957 449 Q CA 1.280 57.084 55.803 0.003 0.000 0.857 449 Q CB -0.087 28.652 28.738 0.002 0.000 0.929 449 Q HN 0.598 nan 8.270 nan 0.000 0.453 450 Q N -0.337 119.463 119.800 0.001 0.000 2.212 450 Q HA -0.024 4.316 4.340 0.000 0.000 0.199 450 Q C 2.018 178.019 176.000 0.003 0.000 0.950 450 Q CA 0.812 56.616 55.803 0.002 0.000 0.863 450 Q CB 0.285 29.022 28.738 -0.001 0.000 0.944 450 Q HN 0.376 nan 8.270 nan 0.000 0.465 451 Q N -0.613 119.186 119.800 -0.002 0.000 2.124 451 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 451 Q C 2.036 178.041 176.000 0.008 0.000 0.977 451 Q CA 1.393 57.194 55.803 -0.003 0.000 0.850 451 Q CB -0.016 28.716 28.738 -0.010 0.000 0.901 451 Q HN 0.230 nan 8.270 nan 0.000 0.429 452 S N 0.365 116.070 115.700 0.010 0.000 2.357 452 S HA -0.023 4.447 4.470 0.000 0.000 0.221 452 S C 1.956 176.566 174.600 0.017 0.000 1.031 452 S CA 0.811 59.020 58.200 0.015 0.000 0.982 452 S CB -0.027 63.180 63.200 0.013 0.000 0.853 452 S HN 0.313 nan 8.310 nan 0.000 0.458 453 M N 0.788 120.397 119.600 0.014 0.000 2.149 453 M HA -0.092 4.388 4.480 0.000 0.000 0.261 453 M C 2.350 178.664 176.300 0.023 0.000 1.064 453 M CA 1.165 56.475 55.300 0.016 0.000 1.102 453 M CB -0.556 32.051 32.600 0.012 0.000 1.369 453 M HN 0.205 nan 8.290 nan 0.000 0.408 454 R N 0.573 121.087 120.500 0.024 0.000 2.070 454 R HA -0.159 4.181 4.340 0.000 0.000 0.232 454 R C 2.239 178.565 176.300 0.044 0.000 1.138 454 R CA 1.464 57.585 56.100 0.034 0.000 0.936 454 R CB -0.985 29.333 30.300 0.030 0.000 0.839 454 R HN 0.277 nan 8.270 nan 0.000 0.429 455 L N 0.905 122.151 121.223 0.039 0.000 2.013 455 L HA -0.190 4.150 4.340 0.000 0.000 0.212 455 L C 2.267 179.164 176.870 0.045 0.000 1.073 455 L CA 2.276 57.142 54.840 0.044 0.000 0.753 455 L CB -0.756 41.325 42.059 0.037 0.000 0.890 455 L HN 0.195 nan 8.230 nan 0.000 0.432 456 A N -0.586 122.254 122.820 0.035 0.000 1.902 456 A HA -0.203 4.117 4.320 0.000 0.000 0.217 456 A C 2.061 179.665 177.584 0.033 0.000 1.181 456 A CA 1.806 53.861 52.037 0.030 0.000 0.623 456 A CB -0.754 18.259 19.000 0.022 0.000 0.818 456 A HN 0.635 nan 8.150 nan 0.000 0.443 457 N N 0.208 118.928 118.700 0.035 0.000 2.188 457 N HA -0.064 4.676 4.740 0.000 0.000 0.184 457 N C 1.654 177.194 175.510 0.049 0.000 1.018 457 N CA 1.226 54.295 53.050 0.032 0.000 0.858 457 N CB -0.442 38.061 38.487 0.027 0.000 0.989 457 N HN 0.499 nan 8.380 nan 0.000 0.426 458 L N 0.569 121.841 121.223 0.083 0.000 2.109 458 L HA 0.010 4.350 4.340 0.000 0.000 0.207 458 L C 2.083 179.033 176.870 0.134 0.000 1.086 458 L CA 0.621 55.548 54.840 0.144 0.000 0.760 458 L CB -0.255 41.901 42.059 0.162 0.000 0.910 458 L HN 0.097 nan 8.230 nan 0.000 0.437 459 L N -1.038 120.236 121.223 0.086 0.000 2.313 459 L HA -0.094 4.246 4.340 0.000 0.000 0.214 459 L C 2.392 179.290 176.870 0.047 0.000 1.119 459 L CA 0.701 55.583 54.840 0.069 0.000 0.809 459 L CB -0.208 41.881 42.059 0.050 0.000 0.933 459 L HN 0.350 nan 8.230 nan 0.000 0.449 460 M N -0.730 118.891 119.600 0.036 0.000 2.419 460 M HA -0.108 4.372 4.480 0.000 0.000 0.264 460 M C 2.038 178.343 176.300 0.008 0.000 1.082 460 M CA 1.243 56.545 55.300 0.004 0.000 1.119 460 M CB 0.048 32.654 32.600 0.011 0.000 1.398 460 M HN 0.262 nan 8.290 nan 0.000 0.453 461 L N -0.232 121.027 121.223 0.059 0.000 2.179 461 L HA -0.108 4.232 4.340 0.000 0.000 0.208 461 L C 2.207 179.151 176.870 0.123 0.000 1.096 461 L CA 0.585 55.477 54.840 0.087 0.000 0.779 461 L CB -0.434 41.514 42.059 -0.185 0.000 0.922 461 L HN 0.336 nan 8.230 nan 0.000 0.443 462 L N 0.056 121.356 121.223 0.128 0.000 2.129 462 L HA -0.246 4.094 4.340 0.000 0.000 0.212 462 L C 2.719 179.628 176.870 0.066 0.000 1.087 462 L CA 1.781 56.696 54.840 0.125 0.000 0.757 462 L CB -0.512 41.601 42.059 0.089 0.000 0.896 462 L HN 0.444 nan 8.230 nan 0.000 0.434 463 S N -2.574 113.118 115.700 -0.013 0.000 2.496 463 S HA -0.104 4.366 4.470 0.000 0.000 0.224 463 S C 1.761 176.323 174.600 -0.064 0.000 0.996 463 S CA 0.173 58.335 58.200 -0.063 0.000 0.927 463 S CB -0.306 62.812 63.200 -0.136 0.000 0.774 463 S HN 0.456 nan 8.310 nan 0.000 0.524 464 H N 0.794 119.892 119.070 0.047 0.000 2.448 464 H HA 0.246 4.802 4.556 0.000 0.000 0.292 464 H C 2.144 177.533 175.328 0.102 0.000 1.035 464 H CA 1.208 57.286 56.048 0.051 0.000 1.349 464 H CB -0.045 29.698 29.762 -0.032 0.000 1.425 464 H HN 0.326 nan 8.280 nan 0.000 0.539 465 V N 0.983 121.021 119.914 0.206 0.000 2.548 465 V HA -0.171 3.949 4.120 0.000 0.000 0.249 465 V C 2.630 178.786 176.094 0.102 0.000 1.055 465 V CA 1.327 63.725 62.300 0.164 0.000 1.065 465 V CB -0.271 31.656 31.823 0.172 0.000 0.681 465 V HN 0.147 nan 8.190 nan 0.000 0.462 466 R N 0.063 120.615 120.500 0.087 0.000 2.062 466 R HA -0.136 4.204 4.340 0.000 0.000 0.229 466 R C 2.295 178.627 176.300 0.053 0.000 1.128 466 R CA 1.833 57.958 56.100 0.041 0.000 0.960 466 R CB -0.873 29.443 30.300 0.028 0.000 0.855 466 R HN 0.662 nan 8.270 nan 0.000 0.432 467 H N -0.444 118.639 119.070 0.021 0.000 2.289 467 H HA -0.060 4.496 4.556 0.000 0.000 0.296 467 H C 1.587 176.943 175.328 0.045 0.000 1.091 467 H CA 2.591 58.661 56.048 0.037 0.000 1.274 467 H CB -0.339 29.467 29.762 0.073 0.000 1.364 467 H HN 0.310 nan 8.280 nan 0.000 0.490 468 A N -0.789 122.123 122.820 0.153 0.000 2.019 468 A HA -0.167 4.153 4.320 0.000 0.000 0.219 468 A C 2.572 180.162 177.584 0.010 0.000 1.164 468 A CA 1.747 53.838 52.037 0.090 0.000 0.644 468 A CB -0.939 18.134 19.000 0.121 0.000 0.805 468 A HN 0.528 nan 8.150 nan 0.000 0.449 469 S N -0.153 115.535 115.700 -0.019 0.000 2.406 469 S HA -0.142 4.328 4.470 0.000 0.000 0.228 469 S C 1.760 176.294 174.600 -0.110 0.000 1.020 469 S CA 1.445 59.595 58.200 -0.082 0.000 0.965 469 S CB -0.612 62.528 63.200 -0.100 0.000 0.798 469 S HN 0.766 nan 8.310 nan 0.000 0.488 470 N N 0.108 118.744 118.700 -0.108 0.000 2.171 470 N HA -0.034 4.706 4.740 0.000 0.000 0.184 470 N C 1.782 177.240 175.510 -0.087 0.000 1.021 470 N CA 0.933 53.916 53.050 -0.112 0.000 0.854 470 N CB -0.092 38.313 38.487 -0.137 0.000 0.994 470 N HN 0.188 nan 8.380 nan 0.000 0.426 471 K N 0.972 121.313 120.400 -0.099 0.000 2.002 471 K HA -0.038 4.282 4.320 0.000 0.000 0.209 471 K C 2.004 178.635 176.600 0.050 0.000 1.048 471 K CA 1.159 57.430 56.287 -0.027 0.000 0.930 471 K CB -0.873 31.620 32.500 -0.012 0.000 0.714 471 K HN 0.192 nan 8.250 nan 0.000 0.438 472 G N 0.471 109.297 108.800 0.044 0.000 2.480 472 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 472 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 472 G C 1.386 176.335 174.900 0.083 0.000 1.200 472 G CA 1.112 46.259 45.100 0.080 0.000 0.782 472 G HN 0.152 nan 8.290 nan 0.000 0.554 473 M N 0.646 120.247 119.600 0.000 0.000 2.346 473 M HA -0.050 4.430 4.480 0.000 0.000 0.263 473 M C 2.194 178.529 176.300 0.059 0.000 1.064 473 M CA 0.989 56.291 55.300 0.003 0.000 1.083 473 M CB -0.694 31.852 32.600 -0.089 0.000 1.399 473 M HN 0.478 nan 8.290 nan 0.000 0.435 474 E N -1.143 119.090 120.200 0.055 0.000 2.230 474 E HA -0.179 4.171 4.350 0.000 0.000 0.192 474 E C 1.976 178.617 176.600 0.067 0.000 0.987 474 E CA 0.525 56.953 56.400 0.046 0.000 0.841 474 E CB 0.153 29.865 29.700 0.019 0.000 0.783 474 E HN 0.469 nan 8.360 nan 0.000 0.481 475 H N 0.099 119.193 119.070 0.040 0.000 2.448 475 H HA -0.043 4.513 4.556 0.000 0.000 0.292 475 H C 2.143 177.511 175.328 0.065 0.000 1.035 475 H CA 0.774 56.853 56.048 0.051 0.000 1.349 475 H CB 0.292 30.091 29.762 0.063 0.000 1.425 475 H HN 0.217 nan 8.280 nan 0.000 0.539 476 L N 1.054 122.420 121.223 0.238 0.000 1.961 476 L HA -0.149 4.191 4.340 0.000 0.000 0.210 476 L C 2.335 179.294 176.870 0.150 0.000 1.072 476 L CA 1.535 56.495 54.840 0.201 0.000 0.749 476 L CB -1.114 41.075 42.059 0.217 0.000 0.889 476 L HN 0.188 nan 8.230 nan 0.000 0.432 477 L N 0.055 121.352 121.223 0.124 0.000 2.189 477 L HA -0.208 4.132 4.340 0.000 0.000 0.214 477 L C 0.994 177.898 176.870 0.057 0.000 1.097 477 L CA 0.702 55.595 54.840 0.089 0.000 0.764 477 L CB -0.851 41.253 42.059 0.075 0.000 0.900 477 L HN 0.360 nan 8.230 nan 0.000 0.436 478 N N 0.076 118.799 118.700 0.038 0.000 3.105 478 N HA 0.048 4.788 4.740 0.000 0.000 0.309 478 N C 0.545 176.064 175.510 0.015 0.000 1.291 478 N CA 0.506 53.550 53.050 -0.009 0.000 1.153 478 N CB 0.286 38.710 38.487 -0.105 0.000 1.447 478 N HN 0.458 nan 8.380 nan 0.000 0.555 479 M N -0.775 118.848 119.600 0.038 0.000 2.412 479 M HA 0.168 4.648 4.480 0.000 0.000 0.183 479 M C 0.763 177.082 176.300 0.032 0.000 1.990 479 M CA -0.037 55.289 55.300 0.044 0.000 1.138 479 M CB 0.652 33.292 32.600 0.067 0.000 1.421 479 M HN -0.220 nan 8.290 nan 0.000 0.609 480 K N -0.708 119.715 120.400 0.037 0.000 2.509 480 K HA 0.276 4.596 4.320 0.000 0.000 0.168 480 K C -1.432 175.188 176.600 0.032 0.000 1.582 480 K CA 0.142 56.446 56.287 0.029 0.000 1.067 480 K CB 0.646 33.160 32.500 0.024 0.000 1.432 480 K HN 0.385 nan 8.250 nan 0.000 0.541 481 C N 1.067 120.394 119.300 0.044 0.000 2.595 481 C HA 0.995 5.455 4.460 0.000 0.000 0.338 481 C C 0.221 175.244 174.990 0.056 0.000 1.219 481 C CA -0.084 58.962 59.018 0.047 0.000 1.811 481 C CB 1.768 29.540 27.740 0.054 0.000 2.313 481 C HN 0.491 nan 8.230 nan 0.000 0.499 487 V N 2.789 122.667 119.914 -0.060 0.000 2.299 487 V HA 0.221 4.341 4.120 0.000 0.000 0.255 487 V C 0.467 176.570 176.094 0.014 0.000 1.100 487 V CA 0.026 62.261 62.300 -0.107 0.000 0.938 487 V CB -0.267 31.342 31.823 -0.357 0.000 1.139 487 V HN 0.578 nan 8.190 nan 0.000 0.490 488 Y N 2.578 122.871 120.300 -0.012 0.000 2.504 488 Y HA 0.033 4.583 4.550 0.000 0.000 0.235 488 Y C 2.291 178.196 175.900 0.007 0.000 1.024 488 Y CA 1.358 59.470 58.100 0.020 0.000 1.161 488 Y CB 0.049 38.531 38.460 0.036 0.000 1.045 488 Y HN 0.583 nan 8.280 nan 0.000 0.480 489 D N 0.504 121.045 120.400 0.235 0.000 2.144 489 D HA -0.168 4.472 4.640 0.000 0.000 0.199 489 D C 1.953 178.286 176.300 0.054 0.000 0.984 489 D CA 1.353 55.425 54.000 0.119 0.000 0.834 489 D CB -0.145 40.719 40.800 0.107 0.000 0.955 489 D HN 0.481 nan 8.370 nan 0.000 0.465 490 L N -0.212 121.040 121.223 0.049 0.000 2.198 490 L HA -0.211 4.129 4.340 0.000 0.000 0.218 490 L C 1.924 178.782 176.870 -0.020 0.000 1.084 490 L CA 1.098 55.941 54.840 0.005 0.000 0.779 490 L CB -0.438 41.611 42.059 -0.016 0.000 0.890 490 L HN 0.181 nan 8.230 nan 0.000 0.439 491 L N -1.483 119.723 121.223 -0.027 0.000 3.358 491 L HA 0.090 4.430 4.340 0.000 0.000 0.301 491 L C 1.271 178.131 176.870 -0.016 0.000 1.276 491 L CA -0.420 54.399 54.840 -0.035 0.000 1.028 491 L CB 0.843 42.860 42.059 -0.070 0.000 1.421 491 L HN 0.085 nan 8.230 nan 0.000 0.604 492 L N 0.275 121.497 121.223 -0.001 0.000 2.072 492 L HA -0.008 4.332 4.340 0.000 0.000 0.205 492 L C 1.810 178.688 176.870 0.014 0.000 1.079 492 L CA 1.949 56.793 54.840 0.006 0.000 0.752 492 L CB -0.185 41.894 42.059 0.033 0.000 0.906 492 L HN 0.194 nan 8.230 nan 0.000 0.436 493 E N -0.714 119.496 120.200 0.017 0.000 2.382 493 E HA -0.108 4.243 4.350 0.000 0.000 0.190 493 E C 1.514 178.131 176.600 0.027 0.000 1.125 493 E CA 0.048 56.459 56.400 0.017 0.000 0.929 493 E CB -0.106 29.604 29.700 0.016 0.000 1.053 493 E HN 0.558 nan 8.360 nan 0.000 0.475 494 M N -0.454 119.162 119.600 0.028 0.000 2.657 494 M HA 0.002 4.482 4.480 0.000 0.000 0.262 494 M C 1.114 177.442 176.300 0.047 0.000 1.213 494 M CA 0.620 55.945 55.300 0.042 0.000 1.182 494 M CB 0.441 33.057 32.600 0.026 0.000 1.303 494 M HN 0.112 nan 8.290 nan 0.000 0.501 495 L N 0.673 121.921 121.223 0.041 0.000 2.240 495 L HA -0.037 4.303 4.340 0.000 0.000 0.211 495 L C 2.106 178.990 176.870 0.023 0.000 1.106 495 L CA 0.770 55.639 54.840 0.047 0.000 0.793 495 L CB -1.342 40.746 42.059 0.049 0.000 0.927 495 L HN 0.400 nan 8.230 nan 0.000 0.446 496 N N 0.454 119.162 118.700 0.014 0.000 2.003 496 N HA -0.201 4.539 4.740 0.000 0.000 0.195 496 N C 1.463 176.965 175.510 -0.013 0.000 1.083 496 N CA 2.255 55.303 53.050 -0.003 0.000 0.875 496 N CB 0.077 38.559 38.487 -0.007 0.000 1.067 496 N HN 0.338 nan 8.380 nan 0.000 0.428 497 A N -0.841 121.963 122.820 -0.028 0.000 2.068 497 A HA 0.142 4.462 4.320 0.000 0.000 0.206 497 A C 1.886 179.456 177.584 -0.023 0.000 1.822 497 A CA -0.015 51.984 52.037 -0.063 0.000 0.899 497 A CB -0.741 18.167 19.000 -0.154 0.000 1.251 497 A HN 0.472 nan 8.150 nan 0.000 0.599 498 H N 0.462 119.535 119.070 0.006 0.000 2.492 498 H HA -0.080 4.476 4.556 0.000 0.000 0.296 498 H C 0.589 175.923 175.328 0.010 0.000 1.095 498 H CA 1.341 57.392 56.048 0.006 0.000 1.281 498 H CB -0.492 29.273 29.762 0.004 0.000 1.374 498 H HN 0.195 nan 8.280 nan 0.000 0.545 499 V N -0.841 119.150 119.914 0.129 0.000 5.482 499 V HA -0.272 3.848 4.120 0.000 0.000 0.262 499 V C 0.672 176.811 176.094 0.074 0.000 0.664 499 V CA 1.076 63.427 62.300 0.085 0.000 0.609 499 V CB -3.121 28.741 31.823 0.066 0.000 0.306 499 V HN 0.420 nan 8.190 nan 0.000 0.731 500 L N 0.000 121.263 121.223 0.066 0.000 2.949 500 L HA 0.000 4.340 4.340 0.000 0.000 0.249 500 L CA 0.000 54.860 54.840 0.033 0.000 0.813 500 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 500 L HN 0.000 nan 8.230 nan 0.000 0.502