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 1n83_1_A DATA FIRST_RESID 261 DATA SEQUENCE HHLEVLFQGP AELEHLAQNI SKSHLETCQY LREELQQITW QTFLQEEIEN DATA SEQUENCE YQNKQREVMW QLCAIKITEA IQYVVEFAKR IDGFMELCQN DQIVLLKAGS DATA SEQUENCE LEVVFIRMCR AFDSQNNTVY FDGKYASPDV FKSLGCEDFI SFVFEFGKSL DATA SEQUENCE CSMHLTEDEI ALFSAFVLMS ADRSWLQEKV KIEKLQQKIQ LALQHVLQKN DATA SEQUENCE HREDGILTKL ICKVSTLRAL CGRHTEKLMA FKAIYPDIVR LHFPPLYKEL DATA SEQUENCE F 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 H HA 0.000 nan 4.556 nan 0.000 0.296 261 H C 0.000 175.314 175.328 -0.023 0.000 0.993 261 H CA 0.000 56.064 56.048 0.026 0.000 1.023 261 H CB 0.000 29.765 29.762 0.005 0.000 1.292 262 H N 2.300 121.447 119.070 0.127 0.000 2.357 262 H HA -0.079 4.475 4.556 -0.003 0.000 0.296 262 H C 2.538 177.869 175.328 0.005 0.000 1.108 262 H CA 2.178 58.253 56.048 0.046 0.000 1.273 262 H CB -0.149 29.694 29.762 0.135 0.000 1.367 262 H HN 0.181 nan 8.280 nan 0.000 0.498 263 L N -0.004 121.321 121.223 0.171 0.000 2.056 263 L HA -0.169 4.169 4.340 -0.004 0.000 0.207 263 L C 2.569 179.580 176.870 0.236 0.000 1.078 263 L CA 1.442 56.410 54.840 0.213 0.000 0.749 263 L CB -0.360 41.838 42.059 0.232 0.000 0.901 263 L HN 0.384 nan 8.230 nan 0.000 0.433 264 E N -0.081 120.174 120.200 0.092 0.000 2.085 264 E HA -0.218 4.129 4.350 -0.004 0.000 0.194 264 E C 2.195 178.795 176.600 -0.000 0.000 0.994 264 E CA 1.500 57.928 56.400 0.046 0.000 0.801 264 E CB 0.138 29.808 29.700 -0.050 0.000 0.743 264 E HN 0.253 nan 8.360 nan 0.000 0.453 265 V N 1.174 121.009 119.914 -0.131 0.000 2.343 265 V HA -0.258 3.860 4.120 -0.004 0.000 0.247 265 V C 2.390 178.434 176.094 -0.084 0.000 1.051 265 V CA 1.459 63.670 62.300 -0.147 0.000 1.036 265 V CB -0.394 31.284 31.823 -0.243 0.000 0.654 265 V HN 0.359 nan 8.190 nan 0.000 0.451 266 L N -1.545 119.629 121.223 -0.082 0.000 2.191 266 L HA -0.150 4.187 4.340 -0.004 0.000 0.212 266 L C 2.095 178.754 176.870 -0.353 0.000 1.103 266 L CA 1.623 56.333 54.840 -0.216 0.000 0.769 266 L CB -0.411 41.478 42.059 -0.283 0.000 0.908 266 L HN 0.305 nan 8.230 nan 0.000 0.438 267 F N -1.367 118.560 119.950 -0.040 0.000 2.731 267 F HA 0.029 4.553 4.527 -0.004 0.000 0.298 267 F C 2.453 178.227 175.800 -0.044 0.000 1.106 267 F CA 0.012 57.991 58.000 -0.034 0.000 1.329 267 F CB -0.008 38.977 39.000 -0.025 0.000 1.100 267 F HN -0.031 nan 8.300 nan 0.000 0.592 268 Q N 0.696 120.547 119.800 0.085 0.000 2.118 268 Q HA -0.221 4.116 4.340 -0.004 0.000 0.211 268 Q C 2.426 178.433 176.000 0.012 0.000 0.998 268 Q CA 2.054 57.873 55.803 0.027 0.000 0.872 268 Q CB -0.543 28.183 28.738 -0.020 0.000 0.925 268 Q HN 0.510 nan 8.270 nan 0.000 0.414 269 G N 0.543 109.339 108.800 -0.006 0.000 2.524 269 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.215 269 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.215 269 G C -1.073 173.810 174.900 -0.028 0.000 1.239 269 G CA 0.884 45.972 45.100 -0.021 0.000 0.798 269 G HN 0.392 nan 8.290 nan 0.000 0.557 270 P HA -0.034 nan 4.420 nan 0.000 0.218 270 P C 2.107 179.388 177.300 -0.032 0.000 1.148 270 P CA 1.901 64.962 63.100 -0.064 0.000 0.822 270 P CB -0.182 31.527 31.700 0.015 0.000 0.784 271 A N -0.081 122.772 122.820 0.055 0.000 1.908 271 A HA -0.255 4.063 4.320 -0.004 0.000 0.218 271 A C 2.360 179.978 177.584 0.056 0.000 1.181 271 A CA 2.077 54.154 52.037 0.066 0.000 0.627 271 A CB -1.325 17.719 19.000 0.073 0.000 0.818 271 A HN 0.145 nan 8.150 nan 0.000 0.445 272 E N 0.106 120.322 120.200 0.027 0.000 2.077 272 E HA -0.126 4.222 4.350 -0.004 0.000 0.193 272 E C 1.880 178.517 176.600 0.061 0.000 0.989 272 E CA 1.255 57.680 56.400 0.043 0.000 0.800 272 E CB -0.345 29.362 29.700 0.012 0.000 0.746 272 E HN 0.610 nan 8.360 nan 0.000 0.452 273 L N 0.209 121.416 121.223 -0.027 0.000 2.017 273 L HA -0.169 4.169 4.340 -0.004 0.000 0.208 273 L C 2.597 179.476 176.870 0.014 0.000 1.073 273 L CA 1.648 56.444 54.840 -0.074 0.000 0.745 273 L CB -0.532 41.326 42.059 -0.335 0.000 0.894 273 L HN 0.190 nan 8.230 nan 0.000 0.432 274 E N -0.161 120.035 120.200 -0.006 0.000 2.077 274 E HA -0.284 4.063 4.350 -0.004 0.000 0.193 274 E C 2.074 178.763 176.600 0.149 0.000 0.989 274 E CA 1.578 58.080 56.400 0.170 0.000 0.800 274 E CB -0.145 29.655 29.700 0.166 0.000 0.746 274 E HN 0.453 nan 8.360 nan 0.000 0.452 275 H N -0.698 118.403 119.070 0.052 0.000 2.319 275 H HA -0.118 4.435 4.556 -0.005 0.000 0.299 275 H C 1.868 177.230 175.328 0.057 0.000 1.092 275 H CA 1.915 57.990 56.048 0.046 0.000 1.302 275 H CB -0.347 29.431 29.762 0.028 0.000 1.373 275 H HN 0.282 nan 8.280 nan 0.000 0.497 276 L N 0.243 121.532 121.223 0.111 0.000 2.093 276 L HA 0.030 4.367 4.340 -0.004 0.000 0.208 276 L C 2.399 179.298 176.870 0.049 0.000 1.085 276 L CA 1.823 56.701 54.840 0.064 0.000 0.755 276 L CB -1.203 40.922 42.059 0.110 0.000 0.904 276 L HN 0.406 nan 8.230 nan 0.000 0.435 277 A N -1.059 121.819 122.820 0.096 0.000 1.877 277 A HA -0.243 4.074 4.320 -0.004 0.000 0.216 277 A C 2.188 179.803 177.584 0.053 0.000 1.186 277 A CA 1.767 53.868 52.037 0.106 0.000 0.620 277 A CB -0.561 18.545 19.000 0.176 0.000 0.822 277 A HN 0.629 nan 8.150 nan 0.000 0.443 278 Q N -0.839 118.970 119.800 0.015 0.000 2.124 278 Q HA -0.213 4.125 4.340 -0.004 0.000 0.202 278 Q C 2.069 178.042 176.000 -0.045 0.000 0.977 278 Q CA 1.565 57.359 55.803 -0.015 0.000 0.850 278 Q CB -0.288 28.430 28.738 -0.033 0.000 0.901 278 Q HN 0.825 nan 8.270 nan 0.000 0.429 279 N N 0.864 119.493 118.700 -0.119 0.000 2.058 279 N HA -0.145 4.592 4.740 -0.004 0.000 0.191 279 N C 1.621 177.128 175.510 -0.005 0.000 1.037 279 N CA 1.199 54.184 53.050 -0.108 0.000 0.848 279 N CB -0.067 38.316 38.487 -0.174 0.000 1.021 279 N HN 0.143 nan 8.380 nan 0.000 0.422 280 I N -0.194 120.394 120.570 0.031 0.000 2.252 280 I HA -0.198 3.969 4.170 -0.004 0.000 0.245 280 I C 2.042 178.285 176.117 0.210 0.000 1.102 280 I CA 0.736 62.103 61.300 0.112 0.000 1.385 280 I CB -0.329 37.747 38.000 0.126 0.000 1.064 280 I HN 0.196 nan 8.210 nan 0.000 0.414 281 S N 0.491 116.276 115.700 0.141 0.000 2.383 281 S HA -0.242 4.226 4.470 -0.004 0.000 0.229 281 S C 2.008 176.713 174.600 0.175 0.000 1.030 281 S CA 1.468 59.756 58.200 0.147 0.000 1.002 281 S CB -0.220 63.029 63.200 0.081 0.000 0.829 281 S HN 0.367 nan 8.310 nan 0.000 0.467 282 K N 1.020 121.490 120.400 0.117 0.000 2.057 282 K HA -0.001 4.317 4.320 -0.004 0.000 0.206 282 K C 2.247 178.924 176.600 0.128 0.000 1.050 282 K CA 1.281 57.624 56.287 0.094 0.000 0.935 282 K CB -0.170 32.357 32.500 0.045 0.000 0.715 282 K HN 0.179 nan 8.250 nan 0.000 0.439 283 S N -0.161 115.637 115.700 0.163 0.000 2.368 283 S HA -0.195 4.273 4.470 -0.004 0.000 0.225 283 S C 1.705 176.525 174.600 0.366 0.000 1.030 283 S CA 1.623 59.948 58.200 0.208 0.000 0.999 283 S CB -0.477 62.797 63.200 0.123 0.000 0.844 283 S HN 0.530 nan 8.310 nan 0.000 0.459 284 H N 1.299 120.572 119.070 0.340 0.000 2.293 284 H HA -0.004 4.550 4.556 -0.004 0.000 0.300 284 H C 2.063 177.416 175.328 0.041 0.000 1.082 284 H CA 1.655 57.778 56.048 0.125 0.000 1.308 284 H CB -0.582 29.193 29.762 0.022 0.000 1.375 284 H HN 0.248 nan 8.280 nan 0.000 0.495 285 L N 0.976 122.219 121.223 0.034 0.000 2.043 285 L HA -0.168 4.170 4.340 -0.004 0.000 0.212 285 L C 1.679 178.501 176.870 -0.080 0.000 1.075 285 L CA 2.128 56.939 54.840 -0.048 0.000 0.752 285 L CB -0.502 41.590 42.059 0.054 0.000 0.891 285 L HN 0.467 nan 8.230 nan 0.000 0.432 286 E N -1.493 118.702 120.200 -0.008 0.000 2.481 286 E HA -0.028 4.320 4.350 -0.004 0.000 0.195 286 E C 0.833 177.445 176.600 0.021 0.000 1.047 286 E CA 0.877 57.282 56.400 0.009 0.000 0.867 286 E CB -0.026 29.697 29.700 0.038 0.000 0.858 286 E HN 0.696 nan 8.360 nan 0.000 0.513 287 T N -2.536 112.016 114.554 -0.003 0.000 3.200 287 T HA 0.256 4.603 4.350 -0.004 0.000 0.284 287 T C 0.174 174.825 174.700 -0.081 0.000 1.009 287 T CA -0.514 61.629 62.100 0.072 0.000 0.907 287 T CB -0.448 68.523 68.868 0.171 0.000 1.120 287 T HN -0.073 nan 8.240 nan 0.000 0.534 288 C N 1.896 121.021 119.300 -0.292 0.000 2.355 288 C HA 0.466 4.923 4.460 -0.004 0.000 0.332 288 C C 1.928 176.595 174.990 -0.538 0.000 1.255 288 C CA -0.598 58.143 59.018 -0.463 0.000 1.792 288 C CB 1.362 28.829 27.740 -0.456 0.000 2.300 288 C HN 0.700 nan 8.230 nan 0.000 0.515 289 Q N 1.239 120.509 119.800 -0.883 0.000 2.124 289 Q HA -0.091 4.247 4.340 -0.004 0.000 0.202 289 Q C -0.595 174.932 176.000 -0.787 0.000 0.977 289 Q CA 1.782 57.033 55.803 -0.919 0.000 0.850 289 Q CB 0.171 28.244 28.738 -1.109 0.000 0.901 289 Q HN 0.825 nan 8.270 nan 0.000 0.429 290 Y N -0.734 119.452 120.300 -0.190 0.000 2.536 290 Y HA 0.392 4.940 4.550 -0.003 0.000 0.347 290 Y C -0.480 175.358 175.900 -0.102 0.000 1.000 290 Y CA -1.376 56.657 58.100 -0.111 0.000 1.051 290 Y CB 1.381 39.789 38.460 -0.086 0.000 1.259 290 Y HN -0.107 nan 8.280 nan 0.000 0.468 291 L N 1.953 123.242 121.223 0.109 0.000 2.452 291 L HA 0.238 4.576 4.340 -0.004 0.000 0.267 291 L C 1.581 178.480 176.870 0.048 0.000 1.188 291 L CA -0.309 54.560 54.840 0.050 0.000 0.821 291 L CB 0.594 42.678 42.059 0.042 0.000 1.102 291 L HN 0.701 nan 8.230 nan 0.000 0.470 292 R N 1.541 122.067 120.500 0.044 0.000 2.096 292 R HA -0.202 4.136 4.340 -0.004 0.000 0.240 292 R C 1.799 178.110 176.300 0.019 0.000 1.139 292 R CA 1.947 58.072 56.100 0.043 0.000 0.952 292 R CB -0.152 30.182 30.300 0.056 0.000 0.854 292 R HN 0.660 nan 8.270 nan 0.000 0.436 293 E N 0.312 120.522 120.200 0.018 0.000 2.085 293 E HA -0.184 4.164 4.350 -0.004 0.000 0.194 293 E C 1.923 178.513 176.600 -0.016 0.000 0.994 293 E CA 1.850 58.253 56.400 0.005 0.000 0.801 293 E CB -0.141 29.565 29.700 0.011 0.000 0.743 293 E HN 0.535 nan 8.360 nan 0.000 0.453 294 E N 0.163 120.352 120.200 -0.020 0.000 2.077 294 E HA -0.155 4.193 4.350 -0.004 0.000 0.193 294 E C 2.086 178.593 176.600 -0.156 0.000 0.989 294 E CA 0.898 57.259 56.400 -0.064 0.000 0.800 294 E CB -0.161 29.521 29.700 -0.030 0.000 0.746 294 E HN 0.215 nan 8.360 nan 0.000 0.452 295 L N 0.722 121.852 121.223 -0.155 0.000 2.056 295 L HA -0.222 4.116 4.340 -0.004 0.000 0.207 295 L C 2.500 179.296 176.870 -0.123 0.000 1.078 295 L CA 1.235 55.941 54.840 -0.223 0.000 0.749 295 L CB -0.292 41.692 42.059 -0.125 0.000 0.901 295 L HN 0.122 nan 8.230 nan 0.000 0.433 296 Q N -0.536 119.222 119.800 -0.069 0.000 2.167 296 Q HA -0.227 4.111 4.340 -0.004 0.000 0.202 296 Q C 2.199 178.153 176.000 -0.077 0.000 0.970 296 Q CA 1.156 56.921 55.803 -0.064 0.000 0.855 296 Q CB -0.063 28.663 28.738 -0.020 0.000 0.911 296 Q HN 0.542 nan 8.270 nan 0.000 0.438 297 Q N 0.245 120.012 119.800 -0.056 0.000 2.291 297 Q HA -0.089 4.248 4.340 -0.004 0.000 0.205 297 Q C 1.519 177.546 176.000 0.045 0.000 0.970 297 Q CA 0.897 56.703 55.803 0.006 0.000 0.876 297 Q CB 0.089 28.832 28.738 0.009 0.000 0.935 297 Q HN 0.547 nan 8.270 nan 0.000 0.455 298 I N -3.203 117.286 120.570 -0.134 0.000 3.927 298 I HA 0.178 4.346 4.170 -0.004 0.000 0.332 298 I C 1.498 177.293 176.117 -0.536 0.000 1.485 298 I CA -0.039 61.056 61.300 -0.342 0.000 1.131 298 I CB 0.119 37.903 38.000 -0.359 0.000 1.092 298 I HN -0.106 nan 8.210 nan 0.000 0.410 299 T N -1.152 113.060 114.554 -0.570 0.000 2.849 299 T HA -0.205 4.143 4.350 -0.004 0.000 0.270 299 T C 1.568 175.930 174.700 -0.563 0.000 1.066 299 T CA 1.405 62.857 62.100 -1.079 0.000 1.130 299 T CB -0.699 67.724 68.868 -0.742 0.000 0.864 299 T HN 0.790 nan 8.240 nan 0.000 0.481 300 W N 1.584 122.702 121.300 -0.303 0.000 2.525 300 W HA 0.116 4.774 4.660 -0.004 0.000 0.259 300 W C 0.318 176.772 176.519 -0.107 0.000 1.253 300 W CA -0.111 57.131 57.345 -0.171 0.000 1.262 300 W CB -0.669 28.720 29.460 -0.118 0.000 1.122 300 W HN 0.293 nan 8.180 nan 0.000 0.607 301 Q N 2.935 122.248 119.800 -0.812 0.000 3.004 301 Q HA 0.071 4.409 4.340 -0.004 0.000 0.256 301 Q C 0.577 176.394 176.000 -0.306 0.000 1.387 301 Q CA 0.259 55.601 55.803 -0.768 0.000 0.962 301 Q CB -0.096 28.072 28.738 -0.951 0.000 1.676 301 Q HN 0.059 nan 8.270 nan 0.000 0.568 302 T N -2.530 111.946 114.554 -0.130 0.000 2.899 302 T HA 0.340 4.688 4.350 -0.004 0.000 0.284 302 T C 0.142 174.795 174.700 -0.079 0.000 1.004 302 T CA -0.717 61.355 62.100 -0.047 0.000 1.043 302 T CB 0.676 69.586 68.868 0.070 0.000 1.013 302 T HN 0.159 nan 8.240 nan 0.000 0.518 303 F N 0.860 120.865 119.950 0.091 0.000 2.572 303 F HA 0.229 4.753 4.527 -0.004 0.000 0.370 303 F C 0.990 176.833 175.800 0.072 0.000 1.103 303 F CA -0.614 57.439 58.000 0.089 0.000 1.286 303 F CB 0.144 39.226 39.000 0.138 0.000 1.105 303 F HN 0.330 nan 8.300 nan 0.000 0.583 304 L N 2.788 124.167 121.223 0.262 0.000 2.467 304 L HA -0.002 4.336 4.340 -0.004 0.000 0.270 304 L C 1.487 178.444 176.870 0.144 0.000 1.205 304 L CA -0.377 54.558 54.840 0.159 0.000 0.828 304 L CB 0.466 42.594 42.059 0.116 0.000 1.101 304 L HN 0.614 nan 8.230 nan 0.000 0.479 305 Q N 1.329 121.188 119.800 0.097 0.000 2.152 305 Q HA -0.233 4.105 4.340 -0.004 0.000 0.206 305 Q C 1.683 177.713 176.000 0.050 0.000 0.985 305 Q CA 2.087 57.933 55.803 0.071 0.000 0.863 305 Q CB 0.020 28.788 28.738 0.051 0.000 0.904 305 Q HN 0.659 nan 8.270 nan 0.000 0.422 306 E N -0.301 119.923 120.200 0.040 0.000 2.106 306 E HA -0.176 4.172 4.350 -0.004 0.000 0.192 306 E C 1.967 178.555 176.600 -0.021 0.000 0.984 306 E CA 1.193 57.599 56.400 0.009 0.000 0.806 306 E CB -0.084 29.619 29.700 0.006 0.000 0.750 306 E HN 0.516 nan 8.360 nan 0.000 0.458 307 E N 0.700 120.905 120.200 0.010 0.000 2.072 307 E HA -0.154 4.194 4.350 -0.004 0.000 0.191 307 E C 2.148 178.684 176.600 -0.107 0.000 0.985 307 E CA 0.776 57.140 56.400 -0.060 0.000 0.801 307 E CB -0.079 29.707 29.700 0.144 0.000 0.750 307 E HN 0.281 nan 8.360 nan 0.000 0.452 308 I N 1.300 121.889 120.570 0.032 0.000 2.179 308 I HA -0.276 3.892 4.170 -0.004 0.000 0.242 308 I C 2.224 178.345 176.117 0.006 0.000 1.088 308 I CA 1.304 62.633 61.300 0.047 0.000 1.357 308 I CB -0.279 37.761 38.000 0.066 0.000 1.051 308 I HN 0.093 nan 8.210 nan 0.000 0.409 309 E N 0.628 120.820 120.200 -0.013 0.000 2.118 309 E HA -0.276 4.072 4.350 -0.004 0.000 0.195 309 E C 1.848 178.413 176.600 -0.059 0.000 0.992 309 E CA 1.619 58.005 56.400 -0.023 0.000 0.804 309 E CB -0.226 29.464 29.700 -0.016 0.000 0.741 309 E HN 0.426 nan 8.360 nan 0.000 0.458 310 N N -0.209 118.413 118.700 -0.129 0.000 2.120 310 N HA -0.184 4.553 4.740 -0.004 0.000 0.188 310 N C 1.469 176.845 175.510 -0.223 0.000 1.024 310 N CA 1.239 54.166 53.050 -0.205 0.000 0.852 310 N CB -0.099 38.201 38.487 -0.312 0.000 1.003 310 N HN 0.198 nan 8.380 nan 0.000 0.424 311 Y N 0.455 120.661 120.300 -0.158 0.000 2.242 311 Y HA -0.104 4.444 4.550 -0.004 0.000 0.291 311 Y C 2.400 178.230 175.900 -0.117 0.000 1.137 311 Y CA 1.119 59.115 58.100 -0.174 0.000 1.181 311 Y CB -0.103 38.181 38.460 -0.294 0.000 0.989 311 Y HN 0.210 nan 8.280 nan 0.000 0.527 312 Q N -0.213 119.617 119.800 0.050 0.000 2.224 312 Q HA -0.156 4.181 4.340 -0.004 0.000 0.203 312 Q C 1.441 177.457 176.000 0.026 0.000 0.970 312 Q CA 0.998 56.819 55.803 0.029 0.000 0.865 312 Q CB -0.120 28.627 28.738 0.015 0.000 0.922 312 Q HN 0.465 nan 8.270 nan 0.000 0.445 313 N N 0.757 119.460 118.700 0.006 0.000 2.494 313 N HA -0.013 4.725 4.740 -0.004 0.000 0.182 313 N C -0.247 175.272 175.510 0.015 0.000 1.076 313 N CA 0.589 53.642 53.050 0.004 0.000 0.908 313 N CB 0.225 38.702 38.487 -0.018 0.000 0.967 313 N HN 0.188 nan 8.380 nan 0.000 0.449 314 K N 1.388 121.803 120.400 0.024 0.000 2.295 314 K HA 0.089 4.407 4.320 -0.004 0.000 0.270 314 K C 0.572 177.213 176.600 0.067 0.000 1.011 314 K CA -0.258 56.053 56.287 0.040 0.000 0.953 314 K CB 0.678 33.214 32.500 0.060 0.000 0.956 314 K HN 0.041 nan 8.250 nan 0.000 0.477 315 Q N 1.998 121.838 119.800 0.068 0.000 2.454 315 Q HA -0.025 4.312 4.340 -0.004 0.000 0.247 315 Q C 1.139 177.214 176.000 0.126 0.000 1.028 315 Q CA 0.323 56.180 55.803 0.091 0.000 0.910 315 Q CB 0.677 29.461 28.738 0.077 0.000 1.276 315 Q HN 0.570 nan 8.270 nan 0.000 0.489 316 R N 1.629 122.229 120.500 0.165 0.000 2.113 316 R HA -0.209 4.128 4.340 -0.004 0.000 0.244 316 R C 1.804 178.283 176.300 0.298 0.000 1.142 316 R CA 2.163 58.423 56.100 0.267 0.000 0.953 316 R CB 0.061 30.550 30.300 0.315 0.000 0.860 316 R HN 0.720 nan 8.270 nan 0.000 0.438 317 E N 0.139 120.361 120.200 0.036 0.000 2.204 317 E HA -0.112 4.236 4.350 -0.004 0.000 0.194 317 E C 1.898 178.612 176.600 0.189 0.000 0.989 317 E CA 1.319 57.748 56.400 0.048 0.000 0.824 317 E CB -0.315 29.155 29.700 -0.384 0.000 0.756 317 E HN 0.317 nan 8.360 nan 0.000 0.477 318 V N 1.343 121.328 119.914 0.118 0.000 2.307 318 V HA -0.233 3.885 4.120 -0.004 0.000 0.245 318 V C 2.610 178.771 176.094 0.111 0.000 1.045 318 V CA 1.981 64.336 62.300 0.092 0.000 1.024 318 V CB -0.590 31.267 31.823 0.058 0.000 0.651 318 V HN 0.198 nan 8.190 nan 0.000 0.449 319 M N -0.873 118.808 119.600 0.136 0.000 2.159 319 M HA -0.142 4.336 4.480 -0.004 0.000 0.263 319 M C 1.747 178.081 176.300 0.057 0.000 1.063 319 M CA 1.808 57.171 55.300 0.105 0.000 1.110 319 M CB -0.637 32.016 32.600 0.089 0.000 1.374 319 M HN 0.411 nan 8.290 nan 0.000 0.411 320 W N 0.364 121.614 121.300 -0.083 0.000 2.355 320 W HA -0.204 4.453 4.660 -0.005 0.000 0.309 320 W C 2.717 179.028 176.519 -0.347 0.000 1.206 320 W CA 2.049 59.250 57.345 -0.240 0.000 1.284 320 W CB -0.702 28.428 29.460 -0.550 0.000 1.145 320 W HN 0.315 nan 8.180 nan 0.000 0.502 321 Q N 0.220 120.020 119.800 0.001 0.000 2.124 321 Q HA -0.224 4.114 4.340 -0.004 0.000 0.202 321 Q C 2.177 178.006 176.000 -0.286 0.000 0.977 321 Q CA 1.656 57.268 55.803 -0.319 0.000 0.850 321 Q CB -0.581 28.158 28.738 0.001 0.000 0.901 321 Q HN 0.349 nan 8.270 nan 0.000 0.429 322 L N 0.415 121.583 121.223 -0.092 0.000 2.017 322 L HA -0.164 4.173 4.340 -0.004 0.000 0.208 322 L C 2.384 179.248 176.870 -0.010 0.000 1.073 322 L CA 1.762 56.587 54.840 -0.025 0.000 0.745 322 L CB -0.945 41.167 42.059 0.089 0.000 0.894 322 L HN 0.271 nan 8.230 nan 0.000 0.432 323 C N -0.374 118.919 119.300 -0.011 0.000 2.425 323 C HA -0.082 4.376 4.460 -0.004 0.000 0.277 323 C C 2.997 177.891 174.990 -0.161 0.000 1.280 323 C CA 0.609 59.627 59.018 0.001 0.000 1.744 323 C CB -1.644 26.015 27.740 -0.135 0.000 1.989 323 C HN 0.722 nan 8.230 nan 0.000 0.491 324 A N 0.380 122.949 122.820 -0.418 0.000 1.898 324 A HA -0.090 4.228 4.320 -0.004 0.000 0.216 324 A C 1.992 179.319 177.584 -0.428 0.000 1.181 324 A CA 1.437 53.037 52.037 -0.727 0.000 0.620 324 A CB -0.542 17.555 19.000 -1.505 0.000 0.819 324 A HN 0.580 nan 8.150 nan 0.000 0.442 325 I N -0.382 120.002 120.570 -0.309 0.000 2.179 325 I HA -0.261 3.907 4.170 -0.004 0.000 0.242 325 I C 2.299 178.376 176.117 -0.067 0.000 1.088 325 I CA 1.324 62.534 61.300 -0.150 0.000 1.357 325 I CB -0.146 37.787 38.000 -0.112 0.000 1.051 325 I HN 0.146 nan 8.210 nan 0.000 0.409 326 K N 0.575 120.950 120.400 -0.040 0.000 2.097 326 K HA -0.021 4.297 4.320 -0.004 0.000 0.205 326 K C 2.039 178.655 176.600 0.026 0.000 1.050 326 K CA 1.326 57.616 56.287 0.005 0.000 0.938 326 K CB -0.434 32.104 32.500 0.063 0.000 0.718 326 K HN 0.362 nan 8.250 nan 0.000 0.442 327 I N 1.120 121.700 120.570 0.016 0.000 2.226 327 I HA -0.265 3.902 4.170 -0.004 0.000 0.245 327 I C 1.969 178.140 176.117 0.089 0.000 1.100 327 I CA 1.325 62.640 61.300 0.025 0.000 1.374 327 I CB -0.412 37.615 38.000 0.045 0.000 1.057 327 I HN 0.140 nan 8.210 nan 0.000 0.413 328 T N 0.031 114.655 114.554 0.117 0.000 2.788 328 T HA -0.187 4.161 4.350 -0.004 0.000 0.268 328 T C 1.698 176.443 174.700 0.075 0.000 1.044 328 T CA 1.313 63.498 62.100 0.141 0.000 1.139 328 T CB -0.255 68.692 68.868 0.133 0.000 0.867 328 T HN 0.411 nan 8.240 nan 0.000 0.454 329 E N 1.077 121.309 120.200 0.054 0.000 2.058 329 E HA -0.116 4.232 4.350 -0.004 0.000 0.194 329 E C 2.558 179.246 176.600 0.146 0.000 0.997 329 E CA 1.115 57.553 56.400 0.064 0.000 0.801 329 E CB -0.237 29.505 29.700 0.069 0.000 0.746 329 E HN 0.491 nan 8.360 nan 0.000 0.450 330 A N 1.053 123.953 122.820 0.133 0.000 1.933 330 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 330 A C 2.168 179.831 177.584 0.132 0.000 1.175 330 A CA 1.015 53.142 52.037 0.151 0.000 0.628 330 A CB -0.547 18.473 19.000 0.034 0.000 0.814 330 A HN 0.147 nan 8.150 nan 0.000 0.444 331 I N -0.609 120.009 120.570 0.080 0.000 2.226 331 I HA -0.331 3.837 4.170 -0.004 0.000 0.245 331 I C 2.755 178.893 176.117 0.036 0.000 1.100 331 I CA 1.528 62.863 61.300 0.059 0.000 1.374 331 I CB -0.474 37.573 38.000 0.078 0.000 1.057 331 I HN 0.444 nan 8.210 nan 0.000 0.413 332 Q N -0.095 119.705 119.800 -0.000 0.000 2.112 332 Q HA -0.259 4.078 4.340 -0.004 0.000 0.206 332 Q C 2.165 178.090 176.000 -0.125 0.000 0.987 332 Q CA 2.148 57.892 55.803 -0.098 0.000 0.858 332 Q CB -0.296 28.328 28.738 -0.191 0.000 0.905 332 Q HN 0.540 nan 8.270 nan 0.000 0.420 333 Y N -0.721 119.562 120.300 -0.028 0.000 2.224 333 Y HA -0.212 4.336 4.550 -0.003 0.000 0.289 333 Y C 2.288 178.185 175.900 -0.005 0.000 1.146 333 Y CA 0.868 58.948 58.100 -0.034 0.000 1.182 333 Y CB -0.103 38.317 38.460 -0.066 0.000 0.983 333 Y HN -0.060 nan 8.280 nan 0.000 0.524 334 V N -1.167 118.832 119.914 0.141 0.000 2.427 334 V HA -0.251 3.866 4.120 -0.004 0.000 0.248 334 V C 2.151 178.299 176.094 0.090 0.000 1.051 334 V CA 1.412 63.780 62.300 0.115 0.000 1.048 334 V CB -0.723 31.136 31.823 0.061 0.000 0.666 334 V HN 0.236 nan 8.190 nan 0.000 0.456 335 V N -0.180 119.747 119.914 0.020 0.000 2.343 335 V HA -0.206 3.912 4.120 -0.004 0.000 0.247 335 V C 2.612 178.675 176.094 -0.051 0.000 1.051 335 V CA 1.798 64.074 62.300 -0.040 0.000 1.036 335 V CB -0.586 31.215 31.823 -0.036 0.000 0.654 335 V HN 0.550 nan 8.190 nan 0.000 0.451 336 E N -0.513 119.684 120.200 -0.004 0.000 2.110 336 E HA -0.212 4.136 4.350 -0.004 0.000 0.193 336 E C 1.980 178.605 176.600 0.041 0.000 0.988 336 E CA 1.276 57.679 56.400 0.006 0.000 0.804 336 E CB -0.394 29.316 29.700 0.016 0.000 0.745 336 E HN 0.643 nan 8.360 nan 0.000 0.458 337 F N 1.754 121.665 119.950 -0.065 0.000 2.075 337 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 337 F C 2.296 178.004 175.800 -0.153 0.000 1.113 337 F CA 1.519 59.480 58.000 -0.065 0.000 1.218 337 F CB -0.565 38.421 39.000 -0.024 0.000 0.984 337 F HN -0.016 nan 8.300 nan 0.000 0.472 338 A N 0.616 123.250 122.820 -0.310 0.000 1.917 338 A HA -0.270 4.048 4.320 -0.004 0.000 0.219 338 A C 2.271 179.398 177.584 -0.762 0.000 1.182 338 A CA 2.130 53.713 52.037 -0.757 0.000 0.633 338 A CB -0.871 17.538 19.000 -0.984 0.000 0.819 338 A HN 0.498 nan 8.150 nan 0.000 0.448 339 K N -0.852 119.299 120.400 -0.414 0.000 2.211 339 K HA -0.127 4.191 4.320 -0.004 0.000 0.204 339 K C 1.901 178.444 176.600 -0.096 0.000 1.047 339 K CA 1.425 57.626 56.287 -0.143 0.000 0.935 339 K CB -0.143 32.329 32.500 -0.046 0.000 0.728 339 K HN 0.444 nan 8.250 nan 0.000 0.452 340 R N 0.310 120.702 120.500 -0.181 0.000 2.300 340 R HA 0.192 4.529 4.340 -0.004 0.000 0.199 340 R C 0.442 176.637 176.300 -0.175 0.000 0.920 340 R CA -0.058 55.959 56.100 -0.137 0.000 1.046 340 R CB 0.232 30.463 30.300 -0.115 0.000 0.984 340 R HN 0.084 nan 8.270 nan 0.000 0.493 341 I N 2.441 122.854 120.570 -0.262 0.000 2.471 341 I HA -0.025 4.142 4.170 -0.004 0.000 0.286 341 I C -0.173 175.924 176.117 -0.032 0.000 1.079 341 I CA -0.187 60.990 61.300 -0.205 0.000 1.398 341 I CB 0.491 38.330 38.000 -0.270 0.000 1.403 341 I HN -0.092 nan 8.210 nan 0.000 0.530 342 D N 5.347 125.738 120.400 -0.014 0.000 2.458 342 D HA 0.228 4.866 4.640 -0.004 0.000 0.243 342 D C 1.041 177.369 176.300 0.046 0.000 1.146 342 D CA 1.191 55.207 54.000 0.027 0.000 0.877 342 D CB 1.212 42.033 40.800 0.035 0.000 1.176 342 D HN 0.888 nan 8.370 nan 0.000 0.461 343 G N 2.205 111.036 108.800 0.051 0.000 2.279 343 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.223 343 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.223 343 G C 0.992 175.917 174.900 0.042 0.000 1.015 343 G CA 0.174 45.297 45.100 0.038 0.000 0.621 343 G HN 0.492 nan 8.290 nan 0.000 0.506 344 F N 1.540 121.462 119.950 -0.047 0.000 2.102 344 F HA 0.120 4.645 4.527 -0.004 0.000 0.298 344 F C 2.684 178.462 175.800 -0.036 0.000 1.105 344 F CA 2.505 60.476 58.000 -0.049 0.000 1.239 344 F CB -0.060 38.897 39.000 -0.071 0.000 0.991 344 F HN 0.154 nan 8.300 nan 0.000 0.474 345 M N 0.154 119.823 119.600 0.114 0.000 2.460 345 M HA -0.115 4.362 4.480 -0.004 0.000 0.263 345 M C 1.723 177.988 176.300 -0.059 0.000 1.071 345 M CA 1.207 56.525 55.300 0.031 0.000 1.096 345 M CB -1.208 31.444 32.600 0.086 0.000 1.408 345 M HN 0.296 nan 8.290 nan 0.000 0.463 346 E N 0.018 120.182 120.200 -0.061 0.000 2.358 346 E HA 0.070 4.418 4.350 -0.004 0.000 0.195 346 E C 0.405 176.946 176.600 -0.098 0.000 1.010 346 E CA -0.017 56.347 56.400 -0.060 0.000 0.856 346 E CB 0.170 29.849 29.700 -0.034 0.000 0.795 346 E HN 0.412 nan 8.360 nan 0.000 0.504 347 L N 1.578 122.698 121.223 -0.173 0.000 2.452 347 L HA 0.079 4.417 4.340 -0.004 0.000 0.267 347 L C 0.884 177.651 176.870 -0.171 0.000 1.188 347 L CA -0.914 53.811 54.840 -0.192 0.000 0.821 347 L CB 0.102 41.974 42.059 -0.310 0.000 1.102 347 L HN 0.232 nan 8.230 nan 0.000 0.470 348 C N 0.464 119.689 119.300 -0.125 0.000 2.703 348 C HA 0.017 4.474 4.460 -0.004 0.000 0.411 348 C C 1.644 176.562 174.990 -0.120 0.000 1.290 348 C CA -0.566 58.394 59.018 -0.097 0.000 2.054 348 C CB 0.293 27.995 27.740 -0.064 0.000 2.732 348 C HN 1.003 nan 8.230 nan 0.000 0.650 349 Q N 1.570 121.316 119.800 -0.089 0.000 2.152 349 Q HA -0.195 4.143 4.340 -0.004 0.000 0.206 349 Q C 2.177 178.136 176.000 -0.069 0.000 0.985 349 Q CA 2.400 58.155 55.803 -0.080 0.000 0.863 349 Q CB -0.185 28.524 28.738 -0.048 0.000 0.904 349 Q HN 0.879 nan 8.270 nan 0.000 0.422 350 N N 0.346 119.014 118.700 -0.054 0.000 2.061 350 N HA -0.174 4.564 4.740 -0.004 0.000 0.193 350 N C 1.123 176.614 175.510 -0.032 0.000 1.030 350 N CA 1.526 54.556 53.050 -0.033 0.000 0.856 350 N CB -0.179 38.296 38.487 -0.020 0.000 1.023 350 N HN 0.316 nan 8.380 nan 0.000 0.424 351 D N 0.939 121.300 120.400 -0.064 0.000 2.183 351 D HA -0.058 4.579 4.640 -0.004 0.000 0.203 351 D C 2.035 178.260 176.300 -0.125 0.000 0.969 351 D CA 0.725 54.681 54.000 -0.074 0.000 0.842 351 D CB -0.181 40.557 40.800 -0.103 0.000 0.957 351 D HN 0.330 nan 8.370 nan 0.000 0.484 352 Q N 0.056 119.721 119.800 -0.226 0.000 2.084 352 Q HA -0.083 4.255 4.340 -0.004 0.000 0.202 352 Q C 2.328 178.343 176.000 0.024 0.000 0.978 352 Q CA 0.848 56.462 55.803 -0.316 0.000 0.844 352 Q CB 0.016 28.526 28.738 -0.379 0.000 0.898 352 Q HN 0.338 nan 8.270 nan 0.000 0.426 353 I N -0.236 120.337 120.570 0.004 0.000 2.202 353 I HA -0.247 3.920 4.170 -0.004 0.000 0.242 353 I C 2.197 178.341 176.117 0.044 0.000 1.091 353 I CA 0.732 62.051 61.300 0.032 0.000 1.368 353 I CB -0.241 37.760 38.000 0.002 0.000 1.058 353 I HN 0.034 nan 8.210 nan 0.000 0.410 354 V N 1.160 121.101 119.914 0.046 0.000 2.287 354 V HA -0.290 3.828 4.120 -0.004 0.000 0.248 354 V C 2.397 178.539 176.094 0.081 0.000 1.053 354 V CA 1.826 64.172 62.300 0.077 0.000 1.027 354 V CB -0.491 31.389 31.823 0.095 0.000 0.646 354 V HN 0.367 nan 8.190 nan 0.000 0.447 355 L N -1.015 120.261 121.223 0.090 0.000 2.046 355 L HA -0.180 4.158 4.340 -0.004 0.000 0.208 355 L C 2.375 179.326 176.870 0.134 0.000 1.077 355 L CA 1.459 56.375 54.840 0.126 0.000 0.747 355 L CB -0.484 41.702 42.059 0.212 0.000 0.896 355 L HN 0.307 nan 8.230 nan 0.000 0.432 356 L N -0.567 120.748 121.223 0.153 0.000 2.109 356 L HA -0.171 4.167 4.340 -0.004 0.000 0.207 356 L C 2.637 179.521 176.870 0.022 0.000 1.086 356 L CA 1.145 56.038 54.840 0.088 0.000 0.760 356 L CB -0.367 41.747 42.059 0.091 0.000 0.910 356 L HN 0.179 nan 8.230 nan 0.000 0.437 357 K N 0.026 120.432 120.400 0.010 0.000 2.063 357 K HA -0.171 4.147 4.320 -0.004 0.000 0.208 357 K C 2.157 178.794 176.600 0.061 0.000 1.048 357 K CA 1.543 57.812 56.287 -0.031 0.000 0.928 357 K CB -0.190 32.306 32.500 -0.006 0.000 0.713 357 K HN 0.297 nan 8.250 nan 0.000 0.442 358 A N 0.305 123.176 122.820 0.084 0.000 1.930 358 A HA 0.018 4.336 4.320 -0.004 0.000 0.215 358 A C 2.175 179.816 177.584 0.094 0.000 1.176 358 A CA 1.582 53.680 52.037 0.102 0.000 0.632 358 A CB -0.337 18.709 19.000 0.077 0.000 0.819 358 A HN 0.413 nan 8.150 nan 0.000 0.445 359 G N -0.697 108.147 108.800 0.072 0.000 2.850 359 G HA2 0.140 4.098 3.960 -0.004 0.000 0.211 359 G HA3 0.140 4.098 3.960 -0.004 0.000 0.211 359 G C 1.690 176.620 174.900 0.049 0.000 1.124 359 G CA 1.155 46.286 45.100 0.052 0.000 0.769 359 G HN 0.675 nan 8.290 nan 0.000 0.535 360 S N 1.006 116.739 115.700 0.056 0.000 2.359 360 S HA -0.125 4.343 4.470 -0.004 0.000 0.224 360 S C 2.232 176.850 174.600 0.030 0.000 1.035 360 S CA 1.319 59.544 58.200 0.041 0.000 1.018 360 S CB -0.441 62.772 63.200 0.022 0.000 0.876 360 S HN 0.160 nan 8.310 nan 0.000 0.448 361 L N 2.035 123.303 121.223 0.074 0.000 2.201 361 L HA 0.085 4.423 4.340 -0.004 0.000 0.212 361 L C 2.408 179.219 176.870 -0.099 0.000 1.105 361 L CA 1.583 56.380 54.840 -0.072 0.000 0.775 361 L CB -0.746 41.274 42.059 -0.064 0.000 0.913 361 L HN 0.356 nan 8.230 nan 0.000 0.440 362 E N -1.156 119.053 120.200 0.016 0.000 2.077 362 E HA -0.203 4.145 4.350 -0.004 0.000 0.193 362 E C 2.141 178.750 176.600 0.016 0.000 0.989 362 E CA 1.564 57.984 56.400 0.033 0.000 0.800 362 E CB -0.202 29.504 29.700 0.010 0.000 0.746 362 E HN 0.381 nan 8.360 nan 0.000 0.452 363 V N 0.990 120.897 119.914 -0.012 0.000 2.427 363 V HA -0.201 3.917 4.120 -0.004 0.000 0.248 363 V C 2.336 178.407 176.094 -0.040 0.000 1.051 363 V CA 1.076 63.365 62.300 -0.020 0.000 1.048 363 V CB -0.243 31.575 31.823 -0.010 0.000 0.666 363 V HN 0.123 nan 8.190 nan 0.000 0.456 364 V N -0.548 119.300 119.914 -0.111 0.000 2.287 364 V HA -0.253 3.864 4.120 -0.004 0.000 0.248 364 V C 2.202 178.191 176.094 -0.176 0.000 1.053 364 V CA 2.178 64.358 62.300 -0.200 0.000 1.027 364 V CB -0.731 30.873 31.823 -0.365 0.000 0.646 364 V HN 0.467 nan 8.190 nan 0.000 0.447 365 F N -0.622 119.297 119.950 -0.052 0.000 2.325 365 F HA 0.015 4.540 4.527 -0.003 0.000 0.299 365 F C 2.048 177.934 175.800 0.143 0.000 1.090 365 F CA 0.807 58.784 58.000 -0.038 0.000 1.392 365 F CB -0.608 38.250 39.000 -0.237 0.000 1.053 365 F HN 0.097 nan 8.300 nan 0.000 0.521 366 I N -0.434 120.313 120.570 0.294 0.000 2.233 366 I HA -0.235 3.933 4.170 -0.004 0.000 0.243 366 I C 2.391 178.601 176.117 0.154 0.000 1.093 366 I CA 1.082 62.548 61.300 0.276 0.000 1.380 366 I CB -0.373 37.762 38.000 0.223 0.000 1.067 366 I HN -0.054 nan 8.210 nan 0.000 0.413 367 R N 0.204 120.758 120.500 0.090 0.000 2.159 367 R HA -0.179 4.159 4.340 -0.004 0.000 0.237 367 R C 2.309 178.656 176.300 0.078 0.000 1.131 367 R CA 1.254 57.393 56.100 0.065 0.000 0.982 367 R CB -0.342 29.965 30.300 0.011 0.000 0.868 367 R HN 0.401 nan 8.270 nan 0.000 0.453 368 M N 0.827 120.484 119.600 0.096 0.000 2.195 368 M HA -0.231 4.246 4.480 -0.004 0.000 0.260 368 M C 2.479 178.851 176.300 0.119 0.000 1.066 368 M CA 1.854 57.223 55.300 0.115 0.000 1.089 368 M CB -0.304 32.389 32.600 0.156 0.000 1.377 368 M HN 0.450 nan 8.290 nan 0.000 0.411 369 C N 0.256 119.591 119.300 0.059 0.000 2.419 369 C HA -0.064 4.393 4.460 -0.004 0.000 0.283 369 C C 2.279 177.327 174.990 0.097 0.000 1.373 369 C CA 0.629 59.655 59.018 0.014 0.000 1.781 369 C CB -1.535 26.149 27.740 -0.093 0.000 1.886 369 C HN 0.557 nan 8.230 nan 0.000 0.520 370 R N 1.239 121.800 120.500 0.102 0.000 2.193 370 R HA 0.175 4.513 4.340 -0.004 0.000 0.213 370 R C 1.674 178.053 176.300 0.131 0.000 1.055 370 R CA 1.180 57.342 56.100 0.104 0.000 0.995 370 R CB -0.158 30.198 30.300 0.093 0.000 0.893 370 R HN 0.604 nan 8.270 nan 0.000 0.459 371 A N 0.149 123.071 122.820 0.171 0.000 2.701 371 A HA 0.280 4.598 4.320 -0.004 0.000 0.297 371 A C -0.751 177.010 177.584 0.296 0.000 1.197 371 A CA -0.440 51.705 52.037 0.181 0.000 0.963 371 A CB 0.138 19.223 19.000 0.141 0.000 1.175 371 A HN 0.181 nan 8.150 nan 0.000 0.531 372 F N 0.405 120.456 119.950 0.168 0.000 2.529 372 F HA 0.490 5.014 4.527 -0.004 0.000 0.320 372 F C -0.959 174.935 175.800 0.157 0.000 1.118 372 F CA -0.907 57.186 58.000 0.154 0.000 0.915 372 F CB 1.650 40.658 39.000 0.013 0.000 1.161 372 F HN 0.106 nan 8.300 nan 0.000 0.445 373 D N 3.602 123.907 120.400 -0.158 0.000 2.428 373 D HA 0.119 4.756 4.640 -0.004 0.000 0.221 373 D C 0.648 176.889 176.300 -0.098 0.000 1.123 373 D CA 0.292 54.222 54.000 -0.117 0.000 0.869 373 D CB 1.689 42.358 40.800 -0.219 0.000 1.032 373 D HN 0.539 nan 8.370 nan 0.000 0.506 374 S N 3.211 119.010 115.700 0.165 0.000 2.383 374 S HA -0.159 4.309 4.470 -0.004 0.000 0.227 374 S C 1.622 176.302 174.600 0.133 0.000 1.026 374 S CA 1.176 59.538 58.200 0.269 0.000 0.981 374 S CB 0.049 63.376 63.200 0.212 0.000 0.818 374 S HN 0.586 nan 8.310 nan 0.000 0.472 375 Q N 0.528 120.368 119.800 0.068 0.000 2.135 375 Q HA -0.027 4.311 4.340 -0.004 0.000 0.204 375 Q C 1.196 177.216 176.000 0.034 0.000 0.981 375 Q CA 1.219 57.049 55.803 0.045 0.000 0.856 375 Q CB -0.179 28.574 28.738 0.024 0.000 0.902 375 Q HN 0.542 nan 8.270 nan 0.000 0.425 376 N N 0.027 118.733 118.700 0.009 0.000 2.184 376 N HA 0.005 4.743 4.740 -0.004 0.000 0.206 376 N C -0.501 175.023 175.510 0.022 0.000 1.151 376 N CA 0.034 53.089 53.050 0.009 0.000 0.878 376 N CB 0.588 39.068 38.487 -0.012 0.000 1.014 376 N HN 0.125 nan 8.380 nan 0.000 0.512 377 N N 1.342 120.055 118.700 0.022 0.000 2.708 377 N HA -0.148 4.590 4.740 -0.004 0.000 0.255 377 N C -1.183 174.389 175.510 0.102 0.000 1.046 377 N CA 0.967 54.081 53.050 0.106 0.000 0.715 377 N CB -1.167 37.430 38.487 0.183 0.000 0.895 377 N HN 0.396 nan 8.380 nan 0.000 0.545 378 T N -3.508 110.920 114.554 -0.210 0.000 2.896 378 T HA 0.746 5.094 4.350 -0.004 0.000 0.297 378 T C -0.621 173.903 174.700 -0.293 0.000 1.108 378 T CA -0.614 61.507 62.100 0.035 0.000 1.004 378 T CB 2.342 71.315 68.868 0.175 0.000 1.159 378 T HN 0.241 nan 8.240 nan 0.000 0.499 379 V N 1.804 121.723 119.914 0.009 0.000 2.789 379 V HA 0.543 4.661 4.120 -0.004 0.000 0.311 379 V C -1.554 174.473 176.094 -0.112 0.000 1.073 379 V CA -1.100 61.155 62.300 -0.074 0.000 0.921 379 V CB 1.791 33.547 31.823 -0.112 0.000 1.009 379 V HN 0.958 nan 8.190 nan 0.000 0.426 380 Y N 7.083 127.011 120.300 -0.621 0.000 2.605 380 Y HA 0.465 5.013 4.550 -0.004 0.000 0.336 380 Y C -0.774 175.042 175.900 -0.139 0.000 1.111 380 Y CA -0.474 57.155 58.100 -0.784 0.000 1.422 380 Y CB 0.493 38.462 38.460 -0.819 0.000 1.193 380 Y HN 0.573 nan 8.280 nan 0.000 0.526 381 F N 6.478 126.189 119.950 -0.397 0.000 2.630 381 F HA 0.291 4.815 4.527 -0.004 0.000 0.325 381 F C -0.241 175.475 175.800 -0.140 0.000 1.184 381 F CA -1.210 56.677 58.000 -0.188 0.000 1.011 381 F CB 0.951 40.006 39.000 0.092 0.000 1.268 381 F HN 0.513 nan 8.300 nan 0.000 0.480 382 D N 4.412 124.245 120.400 -0.945 0.000 2.751 382 D HA -0.115 4.523 4.640 -0.004 0.000 0.233 382 D C 1.018 177.128 176.300 -0.316 0.000 1.149 382 D CA 2.579 56.151 54.000 -0.713 0.000 0.682 382 D CB -1.003 39.217 40.800 -0.968 0.000 1.068 382 D HN 1.619 nan 8.370 nan 0.000 0.429 383 G N -1.457 107.032 108.800 -0.518 0.000 2.313 383 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.215 383 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.215 383 G C 0.446 175.126 174.900 -0.366 0.000 1.023 383 G CA 0.445 45.313 45.100 -0.386 0.000 0.626 383 G HN 0.612 nan 8.290 nan 0.000 0.503 384 K N -0.918 119.140 120.400 -0.569 0.000 2.372 384 K HA 0.630 4.947 4.320 -0.004 0.000 0.251 384 K C -1.227 175.133 176.600 -0.401 0.000 1.055 384 K CA -1.048 54.862 56.287 -0.628 0.000 0.879 384 K CB 1.427 33.101 32.500 -1.377 0.000 1.384 384 K HN 0.010 nan 8.250 nan 0.000 0.465 385 Y N 0.813 120.963 120.300 -0.249 0.000 2.393 385 Y HA 0.301 4.849 4.550 -0.004 0.000 0.338 385 Y C 0.171 176.132 175.900 0.101 0.000 1.029 385 Y CA -0.245 57.848 58.100 -0.012 0.000 1.239 385 Y CB 1.187 39.620 38.460 -0.046 0.000 1.170 385 Y HN 0.514 nan 8.280 nan 0.000 0.515 386 A N 2.992 126.038 122.820 0.375 0.000 2.304 386 A HA 0.613 4.930 4.320 -0.004 0.000 0.323 386 A C -0.008 177.833 177.584 0.429 0.000 1.195 386 A CA -0.676 51.642 52.037 0.468 0.000 0.826 386 A CB 0.287 19.543 19.000 0.427 0.000 1.184 386 A HN 0.743 nan 8.150 nan 0.000 0.496 387 S N 2.581 118.449 115.700 0.280 0.000 2.624 387 S HA 0.400 4.868 4.470 -0.004 0.000 0.263 387 S C -1.958 172.666 174.600 0.040 0.000 1.287 387 S CA -0.887 57.406 58.200 0.154 0.000 0.990 387 S CB 0.301 63.534 63.200 0.055 0.000 0.950 387 S HN 0.406 nan 8.310 nan 0.000 0.561 388 P HA -0.081 nan 4.420 nan 0.000 0.218 388 P C 0.590 177.855 177.300 -0.059 0.000 1.146 388 P CA 1.148 63.980 63.100 -0.446 0.000 0.813 388 P CB -0.103 31.194 31.700 -0.671 0.000 0.778 389 D N -1.094 119.260 120.400 -0.077 0.000 2.221 389 D HA -0.102 4.535 4.640 -0.004 0.000 0.204 389 D C 1.879 178.125 176.300 -0.089 0.000 0.982 389 D CA 0.792 54.762 54.000 -0.049 0.000 0.857 389 D CB -0.680 40.101 40.800 -0.030 0.000 0.934 389 D HN 0.002 nan 8.370 nan 0.000 0.475 390 V N 0.085 119.878 119.914 -0.201 0.000 2.594 390 V HA -0.203 3.915 4.120 -0.004 0.000 0.253 390 V C 1.458 177.134 176.094 -0.697 0.000 1.069 390 V CA 1.200 63.192 62.300 -0.514 0.000 1.082 390 V CB -0.468 30.844 31.823 -0.852 0.000 0.680 390 V HN 0.157 nan 8.190 nan 0.000 0.469 391 F N -0.528 119.304 119.950 -0.197 0.000 2.693 391 F HA 0.216 4.740 4.527 -0.004 0.000 0.303 391 F C 1.951 177.691 175.800 -0.100 0.000 1.097 391 F CA 0.069 57.948 58.000 -0.201 0.000 1.330 391 F CB -0.234 38.639 39.000 -0.211 0.000 1.067 391 F HN -0.021 nan 8.300 nan 0.000 0.565 392 K N 0.577 121.004 120.400 0.045 0.000 2.089 392 K HA -0.218 4.100 4.320 -0.004 0.000 0.210 392 K C 2.026 178.677 176.600 0.084 0.000 1.048 392 K CA 1.925 58.247 56.287 0.059 0.000 0.926 392 K CB -0.239 32.280 32.500 0.032 0.000 0.714 392 K HN 0.122 nan 8.250 nan 0.000 0.448 393 S N 0.976 116.720 115.700 0.074 0.000 2.469 393 S HA -0.062 4.405 4.470 -0.004 0.000 0.238 393 S C 1.639 176.344 174.600 0.174 0.000 0.998 393 S CA 0.841 59.108 58.200 0.112 0.000 0.957 393 S CB -0.176 63.083 63.200 0.098 0.000 0.764 393 S HN 0.283 nan 8.310 nan 0.000 0.514 394 L N 0.571 121.877 121.223 0.138 0.000 2.191 394 L HA -0.017 4.321 4.340 -0.004 0.000 0.212 394 L C 1.768 178.850 176.870 0.353 0.000 1.103 394 L CA 0.724 55.664 54.840 0.167 0.000 0.769 394 L CB -0.935 41.054 42.059 -0.118 0.000 0.908 394 L HN 0.500 nan 8.230 nan 0.000 0.438 395 G N -0.796 108.150 108.800 0.244 0.000 2.225 395 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.264 395 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.264 395 G C 0.116 175.161 174.900 0.243 0.000 1.060 395 G CA 0.084 45.328 45.100 0.240 0.000 0.833 395 G HN 0.416 nan 8.290 nan 0.000 0.498 396 C N 0.363 119.788 119.300 0.209 0.000 2.955 396 C HA 0.357 4.814 4.460 -0.004 0.000 0.229 396 C C 1.626 176.734 174.990 0.198 0.000 1.842 396 C CA -0.711 58.441 59.018 0.223 0.000 1.539 396 C CB 0.101 27.981 27.740 0.234 0.000 2.869 396 C HN 0.540 nan 8.230 nan 0.000 0.503 397 E N 1.506 121.793 120.200 0.145 0.000 2.097 397 E HA -0.194 4.153 4.350 -0.004 0.000 0.196 397 E C 1.261 177.923 176.600 0.104 0.000 1.000 397 E CA 1.623 58.083 56.400 0.100 0.000 0.804 397 E CB 0.089 29.831 29.700 0.071 0.000 0.740 397 E HN 0.632 nan 8.360 nan 0.000 0.454 398 D N 0.085 120.563 120.400 0.131 0.000 2.117 398 D HA -0.135 4.502 4.640 -0.004 0.000 0.197 398 D C 1.775 178.194 176.300 0.199 0.000 0.987 398 D CA 0.604 54.682 54.000 0.131 0.000 0.829 398 D CB -0.471 40.404 40.800 0.124 0.000 0.961 398 D HN 0.135 nan 8.370 nan 0.000 0.460 399 F N 1.494 121.509 119.950 0.107 0.000 2.113 399 F HA -0.149 4.376 4.527 -0.004 0.000 0.297 399 F C 2.047 177.891 175.800 0.073 0.000 1.103 399 F CA 0.916 58.987 58.000 0.118 0.000 1.248 399 F CB -0.128 38.913 39.000 0.069 0.000 0.999 399 F HN -0.173 nan 8.300 nan 0.000 0.475 400 I N 0.796 121.343 120.570 -0.038 0.000 2.226 400 I HA -0.277 3.891 4.170 -0.004 0.000 0.245 400 I C 2.760 178.866 176.117 -0.018 0.000 1.100 400 I CA 1.749 62.970 61.300 -0.131 0.000 1.374 400 I CB -1.853 36.127 38.000 -0.033 0.000 1.057 400 I HN 0.349 nan 8.210 nan 0.000 0.413 401 S N 1.300 117.009 115.700 0.016 0.000 2.370 401 S HA -0.233 4.235 4.470 -0.004 0.000 0.226 401 S C 2.131 176.811 174.600 0.133 0.000 1.033 401 S CA 0.968 59.201 58.200 0.055 0.000 1.011 401 S CB -1.085 62.138 63.200 0.037 0.000 0.852 401 S HN 0.352 nan 8.310 nan 0.000 0.457 402 F N 3.002 122.878 119.950 -0.123 0.000 2.102 402 F HA -0.004 4.521 4.527 -0.003 0.000 0.298 402 F C 2.377 178.023 175.800 -0.257 0.000 1.105 402 F CA 0.498 58.397 58.000 -0.169 0.000 1.239 402 F CB -1.142 37.743 39.000 -0.192 0.000 0.991 402 F HN 0.103 nan 8.300 nan 0.000 0.474 403 V N 0.002 119.685 119.914 -0.385 0.000 2.287 403 V HA -0.334 3.784 4.120 -0.004 0.000 0.248 403 V C 2.437 178.411 176.094 -0.200 0.000 1.053 403 V CA 2.171 64.135 62.300 -0.560 0.000 1.027 403 V CB -0.982 30.434 31.823 -0.679 0.000 0.646 403 V HN 0.201 nan 8.190 nan 0.000 0.447 404 F N 0.234 120.116 119.950 -0.115 0.000 2.186 404 F HA -0.095 4.430 4.527 -0.003 0.000 0.299 404 F C 2.471 178.265 175.800 -0.011 0.000 1.090 404 F CA 1.749 59.794 58.000 0.074 0.000 1.307 404 F CB -0.373 38.745 39.000 0.196 0.000 1.019 404 F HN 0.199 nan 8.300 nan 0.000 0.489 405 E N -0.254 120.060 120.200 0.189 0.000 2.077 405 E HA -0.271 4.077 4.350 -0.004 0.000 0.193 405 E C 2.219 178.825 176.600 0.010 0.000 0.989 405 E CA 1.244 57.711 56.400 0.112 0.000 0.800 405 E CB -0.357 29.430 29.700 0.145 0.000 0.746 405 E HN 0.357 nan 8.360 nan 0.000 0.452 406 F N 0.891 120.759 119.950 -0.137 0.000 2.134 406 F HA -0.049 4.475 4.527 -0.004 0.000 0.299 406 F C 2.013 177.583 175.800 -0.383 0.000 1.097 406 F CA 1.947 59.808 58.000 -0.232 0.000 1.264 406 F CB -0.756 38.026 39.000 -0.364 0.000 1.001 406 F HN 0.083 nan 8.300 nan 0.000 0.479 407 G N -0.024 108.419 108.800 -0.594 0.000 2.491 407 G HA2 -0.376 3.582 3.960 -0.004 0.000 0.218 407 G HA3 -0.376 3.582 3.960 -0.004 0.000 0.218 407 G C 1.765 176.052 174.900 -1.023 0.000 1.180 407 G CA 1.110 45.459 45.100 -1.252 0.000 0.774 407 G HN 0.378 nan 8.290 nan 0.000 0.562 408 K N 0.031 120.054 120.400 -0.629 0.000 2.057 408 K HA -0.078 4.239 4.320 -0.004 0.000 0.207 408 K C 2.808 179.251 176.600 -0.263 0.000 1.049 408 K CA 1.450 57.609 56.287 -0.214 0.000 0.931 408 K CB -0.307 32.196 32.500 0.005 0.000 0.714 408 K HN 0.292 nan 8.250 nan 0.000 0.440 409 S N 0.373 115.882 115.700 -0.318 0.000 2.356 409 S HA -0.137 4.331 4.470 -0.004 0.000 0.223 409 S C 1.832 176.188 174.600 -0.407 0.000 1.032 409 S CA 1.126 59.139 58.200 -0.312 0.000 1.005 409 S CB -0.262 62.763 63.200 -0.293 0.000 0.867 409 S HN 0.289 nan 8.310 nan 0.000 0.449 410 L N 1.364 122.223 121.223 -0.607 0.000 2.056 410 L HA 0.012 4.350 4.340 -0.004 0.000 0.207 410 L C 2.560 179.201 176.870 -0.382 0.000 1.078 410 L CA 1.577 56.096 54.840 -0.535 0.000 0.749 410 L CB -1.159 40.499 42.059 -0.668 0.000 0.901 410 L HN 0.448 nan 8.230 nan 0.000 0.433 411 C N -0.838 118.247 119.300 -0.360 0.000 2.411 411 C HA -0.152 4.305 4.460 -0.004 0.000 0.279 411 C C 3.132 177.849 174.990 -0.455 0.000 1.288 411 C CA 1.087 59.928 59.018 -0.295 0.000 1.764 411 C CB -1.304 26.349 27.740 -0.144 0.000 1.974 411 C HN 0.781 nan 8.230 nan 0.000 0.498 412 S N 0.322 115.798 115.700 -0.372 0.000 2.465 412 S HA -0.118 4.350 4.470 -0.004 0.000 0.241 412 S C 1.486 175.837 174.600 -0.416 0.000 1.000 412 S CA 1.415 59.397 58.200 -0.364 0.000 0.964 412 S CB -0.530 62.550 63.200 -0.199 0.000 0.763 412 S HN 0.682 nan 8.310 nan 0.000 0.512 413 M N 0.266 119.634 119.600 -0.386 0.000 2.509 413 M HA 0.156 4.633 4.480 -0.004 0.000 0.250 413 M C -0.257 175.942 176.300 -0.169 0.000 1.132 413 M CA 0.204 55.354 55.300 -0.251 0.000 1.080 413 M CB -0.307 32.148 32.600 -0.241 0.000 1.408 413 M HN 0.323 nan 8.290 nan 0.000 0.484 414 H N 1.009 120.007 119.070 -0.119 0.000 2.672 414 H HA -0.115 4.439 4.556 -0.004 0.000 0.325 414 H C -0.569 174.720 175.328 -0.065 0.000 1.158 414 H CA 0.417 56.416 56.048 -0.080 0.000 1.134 414 H CB -2.287 27.426 29.762 -0.082 0.000 1.553 414 H HN 0.380 nan 8.280 nan 0.000 0.419 415 L N 1.370 122.577 121.223 -0.027 0.000 2.416 415 L HA 0.098 4.436 4.340 -0.004 0.000 0.272 415 L C 1.664 178.540 176.870 0.010 0.000 1.161 415 L CA 0.237 55.060 54.840 -0.028 0.000 0.845 415 L CB 0.755 42.767 42.059 -0.078 0.000 1.119 415 L HN 0.386 nan 8.230 nan 0.000 0.464 416 T N -1.651 112.913 114.554 0.016 0.000 2.788 416 T HA 0.108 4.456 4.350 -0.004 0.000 0.287 416 T C 1.046 175.734 174.700 -0.019 0.000 1.007 416 T CA -0.792 61.317 62.100 0.014 0.000 1.005 416 T CB 1.264 70.139 68.868 0.012 0.000 1.012 416 T HN 0.530 nan 8.240 nan 0.000 0.530 417 E N 0.825 121.022 120.200 -0.005 0.000 2.085 417 E HA -0.147 4.201 4.350 -0.004 0.000 0.194 417 E C 1.774 178.289 176.600 -0.141 0.000 0.994 417 E CA 1.520 57.902 56.400 -0.030 0.000 0.801 417 E CB -0.384 29.366 29.700 0.084 0.000 0.743 417 E HN 0.691 nan 8.360 nan 0.000 0.453 418 D N 0.605 120.970 120.400 -0.057 0.000 2.144 418 D HA -0.117 4.521 4.640 -0.004 0.000 0.200 418 D C 1.849 178.113 176.300 -0.061 0.000 0.978 418 D CA 0.801 54.771 54.000 -0.050 0.000 0.833 418 D CB -0.178 40.611 40.800 -0.017 0.000 0.961 418 D HN 0.330 nan 8.370 nan 0.000 0.470 419 E N 0.103 120.271 120.200 -0.054 0.000 2.072 419 E HA -0.090 4.257 4.350 -0.004 0.000 0.191 419 E C 2.279 178.868 176.600 -0.019 0.000 0.985 419 E CA 0.443 56.823 56.400 -0.033 0.000 0.801 419 E CB 0.006 29.681 29.700 -0.042 0.000 0.750 419 E HN 0.299 nan 8.360 nan 0.000 0.452 420 I N 1.086 121.600 120.570 -0.094 0.000 2.226 420 I HA -0.266 3.902 4.170 -0.004 0.000 0.245 420 I C 2.545 178.541 176.117 -0.201 0.000 1.100 420 I CA 0.824 62.059 61.300 -0.108 0.000 1.374 420 I CB -0.316 37.573 38.000 -0.185 0.000 1.057 420 I HN 0.093 nan 8.210 nan 0.000 0.413 421 A N 1.102 123.677 122.820 -0.408 0.000 1.865 421 A HA -0.193 4.124 4.320 -0.004 0.000 0.217 421 A C 2.291 179.946 177.584 0.119 0.000 1.191 421 A CA 1.589 53.480 52.037 -0.244 0.000 0.623 421 A CB -0.936 17.995 19.000 -0.115 0.000 0.826 421 A HN 0.385 nan 8.150 nan 0.000 0.444 422 L N -2.295 118.999 121.223 0.118 0.000 2.141 422 L HA -0.111 4.227 4.340 -0.004 0.000 0.209 422 L C 2.477 179.517 176.870 0.284 0.000 1.094 422 L CA 1.183 56.142 54.840 0.199 0.000 0.763 422 L CB -0.434 41.713 42.059 0.146 0.000 0.908 422 L HN 0.488 nan 8.230 nan 0.000 0.437 423 F N 0.446 120.442 119.950 0.077 0.000 2.206 423 F HA -0.145 4.380 4.527 -0.003 0.000 0.298 423 F C 2.592 178.515 175.800 0.206 0.000 1.090 423 F CA 1.246 59.311 58.000 0.109 0.000 1.323 423 F CB -0.302 38.712 39.000 0.023 0.000 1.028 423 F HN -0.083 nan 8.300 nan 0.000 0.492 424 S N 0.437 116.195 115.700 0.097 0.000 2.359 424 S HA -0.179 4.289 4.470 -0.004 0.000 0.224 424 S C 2.336 177.074 174.600 0.229 0.000 1.035 424 S CA 1.213 59.441 58.200 0.047 0.000 1.018 424 S CB -0.880 62.281 63.200 -0.065 0.000 0.876 424 S HN 0.490 nan 8.310 nan 0.000 0.448 425 A N 0.518 123.563 122.820 0.374 0.000 1.969 425 A HA -0.011 4.307 4.320 -0.004 0.000 0.218 425 A C 1.860 179.547 177.584 0.171 0.000 1.169 425 A CA 1.097 53.303 52.037 0.282 0.000 0.635 425 A CB -0.721 18.415 19.000 0.226 0.000 0.810 425 A HN 0.510 nan 8.150 nan 0.000 0.445 426 F N 1.164 121.143 119.950 0.050 0.000 2.113 426 F HA -0.172 4.353 4.527 -0.003 0.000 0.297 426 F C 2.250 178.023 175.800 -0.044 0.000 1.103 426 F CA 2.241 60.254 58.000 0.022 0.000 1.248 426 F CB -0.186 38.859 39.000 0.076 0.000 0.999 426 F HN 0.111 nan 8.300 nan 0.000 0.475 427 V N -1.183 118.697 119.914 -0.057 0.000 2.809 427 V HA -0.115 4.002 4.120 -0.004 0.000 0.256 427 V C 2.040 178.070 176.094 -0.107 0.000 1.080 427 V CA 1.433 63.640 62.300 -0.155 0.000 1.102 427 V CB -0.986 30.718 31.823 -0.198 0.000 0.705 427 V HN 0.444 nan 8.190 nan 0.000 0.475 428 L N -0.310 120.889 121.223 -0.040 0.000 2.044 428 L HA 0.196 4.533 4.340 -0.004 0.000 0.205 428 L C 1.877 178.748 176.870 0.001 0.000 1.075 428 L CA 1.634 56.479 54.840 0.009 0.000 0.747 428 L CB -0.332 41.758 42.059 0.051 0.000 0.903 428 L HN 0.225 nan 8.230 nan 0.000 0.435 429 M N 0.581 120.158 119.600 -0.039 0.000 3.709 429 M HA 0.181 4.659 4.480 -0.004 0.000 0.202 429 M C 0.100 176.312 176.300 -0.147 0.000 1.360 429 M CA 0.268 55.544 55.300 -0.041 0.000 1.600 429 M CB -1.151 31.434 32.600 -0.024 0.000 1.061 429 M HN 0.050 nan 8.290 nan 0.000 0.575 430 S N 1.096 116.716 115.700 -0.134 0.000 2.452 430 S HA 0.489 4.957 4.470 -0.004 0.000 0.284 430 S C 1.192 175.731 174.600 -0.102 0.000 1.171 430 S CA -0.442 57.655 58.200 -0.172 0.000 1.064 430 S CB 1.383 64.502 63.200 -0.135 0.000 0.967 430 S HN 0.633 nan 8.310 nan 0.000 0.484 431 A N 2.489 125.246 122.820 -0.105 0.000 2.206 431 A HA -0.012 4.306 4.320 -0.004 0.000 0.211 431 A C 1.448 178.994 177.584 -0.063 0.000 1.158 431 A CA 0.629 52.625 52.037 -0.069 0.000 0.761 431 A CB -0.156 18.809 19.000 -0.058 0.000 0.801 431 A HN 0.804 nan 8.150 nan 0.000 0.473 432 D N -0.789 119.570 120.400 -0.069 0.000 2.340 432 D HA 0.003 4.641 4.640 -0.004 0.000 0.217 432 D C 0.141 176.391 176.300 -0.084 0.000 1.081 432 D CA -0.304 53.655 54.000 -0.069 0.000 0.842 432 D CB -0.200 40.568 40.800 -0.054 0.000 0.934 432 D HN 0.029 nan 8.370 nan 0.000 0.511 433 R N 1.079 121.537 120.500 -0.070 0.000 2.623 433 R HA 0.162 4.500 4.340 -0.004 0.000 0.271 433 R C 0.376 176.594 176.300 -0.136 0.000 1.043 433 R CA -0.086 55.974 56.100 -0.068 0.000 1.083 433 R CB 0.059 30.349 30.300 -0.018 0.000 0.974 433 R HN 0.007 nan 8.270 nan 0.000 0.436 434 S N 1.859 117.418 115.700 -0.236 0.000 2.560 434 S HA -0.019 4.448 4.470 -0.004 0.000 0.284 434 S C 0.206 174.566 174.600 -0.401 0.000 1.327 434 S CA 0.018 57.857 58.200 -0.602 0.000 1.055 434 S CB 0.040 62.652 63.200 -0.979 0.000 0.868 434 S HN 0.778 nan 8.310 nan 0.000 0.506 435 W N -0.971 120.327 121.300 -0.003 0.000 2.046 435 W HA -0.214 4.443 4.660 -0.006 0.000 0.263 435 W C -0.254 176.255 176.519 -0.016 0.000 1.048 435 W CA -0.550 56.790 57.345 -0.008 0.000 0.474 435 W CB -2.288 27.168 29.460 -0.007 0.000 2.069 435 W HN 0.416 nan 8.180 nan 0.000 1.264 436 L N 1.461 122.743 121.223 0.099 0.000 2.426 436 L HA 0.044 4.382 4.340 -0.004 0.000 0.271 436 L C 1.721 178.618 176.870 0.045 0.000 1.169 436 L CA 0.384 55.256 54.840 0.053 0.000 0.836 436 L CB 0.512 42.572 42.059 0.001 0.000 1.112 436 L HN 0.114 nan 8.230 nan 0.000 0.465 437 Q N 1.242 121.058 119.800 0.028 0.000 2.178 437 Q HA -0.000 4.338 4.340 -0.004 0.000 0.195 437 Q C 0.135 176.133 176.000 -0.003 0.000 0.960 437 Q CA 0.800 56.614 55.803 0.017 0.000 0.843 437 Q CB 0.317 29.059 28.738 0.008 0.000 0.927 437 Q HN 0.605 nan 8.270 nan 0.000 0.487 438 E N 1.303 121.492 120.200 -0.018 0.000 2.368 438 E HA 0.069 4.417 4.350 -0.004 0.000 0.283 438 E C 0.436 177.020 176.600 -0.026 0.000 1.476 438 E CA -0.172 56.213 56.400 -0.025 0.000 1.786 438 E CB 0.319 29.996 29.700 -0.039 0.000 1.518 438 E HN 0.177 nan 8.360 nan 0.000 0.456 439 K N 0.167 120.555 120.400 -0.021 0.000 2.063 439 K HA -0.145 4.173 4.320 -0.004 0.000 0.208 439 K C 1.887 178.474 176.600 -0.023 0.000 1.048 439 K CA 1.128 57.400 56.287 -0.025 0.000 0.928 439 K CB -0.011 32.473 32.500 -0.026 0.000 0.713 439 K HN 0.137 nan 8.250 nan 0.000 0.442 440 V N 1.904 121.808 119.914 -0.017 0.000 2.343 440 V HA -0.253 3.864 4.120 -0.004 0.000 0.247 440 V C 2.458 178.545 176.094 -0.012 0.000 1.051 440 V CA 1.762 64.055 62.300 -0.013 0.000 1.036 440 V CB -0.446 31.372 31.823 -0.009 0.000 0.654 440 V HN 0.368 nan 8.190 nan 0.000 0.451 441 K N 0.212 120.602 120.400 -0.016 0.000 2.026 441 K HA -0.159 4.159 4.320 -0.004 0.000 0.208 441 K C 2.110 178.700 176.600 -0.017 0.000 1.048 441 K CA 1.807 58.085 56.287 -0.016 0.000 0.929 441 K CB -0.258 32.229 32.500 -0.022 0.000 0.713 441 K HN 0.425 nan 8.250 nan 0.000 0.439 442 I N 1.071 121.625 120.570 -0.025 0.000 2.226 442 I HA -0.241 3.926 4.170 -0.004 0.000 0.245 442 I C 2.487 178.586 176.117 -0.029 0.000 1.100 442 I CA 1.384 62.668 61.300 -0.028 0.000 1.374 442 I CB -0.319 37.659 38.000 -0.036 0.000 1.057 442 I HN 0.321 nan 8.210 nan 0.000 0.413 443 E N 1.524 121.708 120.200 -0.028 0.000 2.085 443 E HA -0.243 4.104 4.350 -0.004 0.000 0.194 443 E C 2.085 178.683 176.600 -0.004 0.000 0.994 443 E CA 1.553 57.939 56.400 -0.023 0.000 0.801 443 E CB 0.056 29.747 29.700 -0.015 0.000 0.743 443 E HN 0.146 nan 8.360 nan 0.000 0.453 444 K N 0.167 120.569 120.400 0.002 0.000 2.057 444 K HA -0.085 4.233 4.320 -0.004 0.000 0.207 444 K C 2.307 178.921 176.600 0.023 0.000 1.049 444 K CA 1.081 57.377 56.287 0.015 0.000 0.931 444 K CB -0.585 31.921 32.500 0.011 0.000 0.714 444 K HN 0.288 nan 8.250 nan 0.000 0.440 445 L N 0.941 122.174 121.223 0.015 0.000 2.056 445 L HA -0.164 4.173 4.340 -0.004 0.000 0.207 445 L C 2.861 179.752 176.870 0.035 0.000 1.078 445 L CA 1.230 56.086 54.840 0.026 0.000 0.749 445 L CB -0.382 41.689 42.059 0.020 0.000 0.901 445 L HN 0.280 nan 8.230 nan 0.000 0.433 446 Q N -0.158 119.645 119.800 0.006 0.000 2.124 446 Q HA -0.249 4.089 4.340 -0.004 0.000 0.202 446 Q C 2.224 178.285 176.000 0.102 0.000 0.977 446 Q CA 1.527 57.325 55.803 -0.009 0.000 0.850 446 Q CB 0.059 28.703 28.738 -0.158 0.000 0.901 446 Q HN 0.561 nan 8.270 nan 0.000 0.429 447 Q N 0.155 120.007 119.800 0.086 0.000 2.061 447 Q HA -0.192 4.146 4.340 -0.004 0.000 0.204 447 Q C 2.051 178.125 176.000 0.123 0.000 0.984 447 Q CA 1.564 57.436 55.803 0.116 0.000 0.846 447 Q CB -0.014 28.769 28.738 0.075 0.000 0.902 447 Q HN 0.259 nan 8.270 nan 0.000 0.421 448 K N 0.403 120.860 120.400 0.096 0.000 2.057 448 K HA -0.128 4.190 4.320 -0.004 0.000 0.207 448 K C 2.029 178.703 176.600 0.123 0.000 1.049 448 K CA 1.126 57.469 56.287 0.092 0.000 0.931 448 K CB -0.119 32.425 32.500 0.072 0.000 0.714 448 K HN 0.188 nan 8.250 nan 0.000 0.440 449 I N 1.080 121.740 120.570 0.151 0.000 2.226 449 I HA -0.302 3.866 4.170 -0.004 0.000 0.245 449 I C 2.776 179.042 176.117 0.248 0.000 1.100 449 I CA 1.206 62.625 61.300 0.198 0.000 1.374 449 I CB -0.186 37.945 38.000 0.218 0.000 1.057 449 I HN 0.269 nan 8.210 nan 0.000 0.413 450 Q N 0.982 120.969 119.800 0.312 0.000 2.124 450 Q HA -0.205 4.133 4.340 -0.004 0.000 0.202 450 Q C 2.364 178.444 176.000 0.133 0.000 0.977 450 Q CA 1.507 57.458 55.803 0.246 0.000 0.850 450 Q CB 0.004 28.932 28.738 0.316 0.000 0.901 450 Q HN 0.523 nan 8.270 nan 0.000 0.429 451 L N -0.139 121.164 121.223 0.132 0.000 2.046 451 L HA -0.155 4.182 4.340 -0.004 0.000 0.208 451 L C 2.532 179.479 176.870 0.128 0.000 1.077 451 L CA 1.022 55.923 54.840 0.103 0.000 0.747 451 L CB -0.562 41.545 42.059 0.080 0.000 0.896 451 L HN 0.270 nan 8.230 nan 0.000 0.432 452 A N -0.130 122.776 122.820 0.144 0.000 1.930 452 A HA -0.185 4.133 4.320 -0.004 0.000 0.217 452 A C 2.186 179.876 177.584 0.176 0.000 1.175 452 A CA 1.348 53.499 52.037 0.190 0.000 0.627 452 A CB -0.546 18.553 19.000 0.166 0.000 0.815 452 A HN 0.323 nan 8.150 nan 0.000 0.443 453 L N -0.139 121.161 121.223 0.129 0.000 2.017 453 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 453 L C 2.472 179.366 176.870 0.038 0.000 1.073 453 L CA 2.699 57.584 54.840 0.075 0.000 0.745 453 L CB -0.769 41.323 42.059 0.055 0.000 0.894 453 L HN 0.582 nan 8.230 nan 0.000 0.432 454 Q N -1.543 118.287 119.800 0.050 0.000 2.084 454 Q HA -0.315 4.023 4.340 -0.004 0.000 0.202 454 Q C 2.308 178.353 176.000 0.075 0.000 0.978 454 Q CA 1.845 57.671 55.803 0.038 0.000 0.844 454 Q CB -0.281 28.483 28.738 0.043 0.000 0.898 454 Q HN 0.767 nan 8.270 nan 0.000 0.426 455 H N -0.376 118.706 119.070 0.019 0.000 2.319 455 H HA -0.117 4.436 4.556 -0.004 0.000 0.299 455 H C 1.722 177.059 175.328 0.017 0.000 1.092 455 H CA 2.126 58.188 56.048 0.023 0.000 1.302 455 H CB -0.374 29.410 29.762 0.035 0.000 1.373 455 H HN 0.140 nan 8.280 nan 0.000 0.497 456 V N 0.490 120.293 119.914 -0.186 0.000 2.548 456 V HA -0.172 3.946 4.120 -0.004 0.000 0.249 456 V C 2.764 178.778 176.094 -0.132 0.000 1.055 456 V CA 1.543 63.702 62.300 -0.235 0.000 1.065 456 V CB -0.538 31.224 31.823 -0.103 0.000 0.681 456 V HN 0.367 nan 8.190 nan 0.000 0.462 457 L N 0.352 121.534 121.223 -0.067 0.000 2.044 457 L HA -0.178 4.159 4.340 -0.004 0.000 0.205 457 L C 2.599 179.456 176.870 -0.021 0.000 1.075 457 L CA 1.702 56.523 54.840 -0.033 0.000 0.747 457 L CB -0.565 41.473 42.059 -0.034 0.000 0.903 457 L HN 0.481 nan 8.230 nan 0.000 0.435 458 Q N 0.265 120.049 119.800 -0.026 0.000 2.466 458 Q HA -0.153 4.185 4.340 -0.004 0.000 0.210 458 Q C 1.680 177.653 176.000 -0.044 0.000 0.961 458 Q CA 0.585 56.380 55.803 -0.014 0.000 0.953 458 Q CB -0.100 28.645 28.738 0.010 0.000 1.011 458 Q HN 0.426 nan 8.270 nan 0.000 0.516 459 K N 0.481 120.824 120.400 -0.094 0.000 2.262 459 K HA 0.016 4.334 4.320 -0.004 0.000 0.200 459 K C 1.057 177.570 176.600 -0.145 0.000 1.049 459 K CA 0.737 56.953 56.287 -0.119 0.000 0.979 459 K CB 0.377 32.763 32.500 -0.190 0.000 0.773 459 K HN 0.221 nan 8.250 nan 0.000 0.474 460 N N -0.398 118.188 118.700 -0.191 0.000 2.508 460 N HA -0.007 4.730 4.740 -0.004 0.000 0.186 460 N C -0.093 175.049 175.510 -0.614 0.000 1.034 460 N CA 0.634 53.443 53.050 -0.402 0.000 0.885 460 N CB 0.446 38.693 38.487 -0.400 0.000 1.135 460 N HN 0.197 nan 8.380 nan 0.000 0.435 461 H N 0.512 119.558 119.070 -0.040 0.000 2.380 461 H HA 0.309 4.863 4.556 -0.004 0.000 0.231 461 H C 0.125 175.434 175.328 -0.031 0.000 1.415 461 H CA -0.171 55.856 56.048 -0.034 0.000 1.433 461 H CB 0.677 30.417 29.762 -0.036 0.000 1.544 461 H HN 0.018 nan 8.280 nan 0.000 0.503 462 R N 1.099 121.623 120.500 0.039 0.000 2.343 462 R HA -0.056 4.281 4.340 -0.004 0.000 0.202 462 R C 1.666 177.986 176.300 0.033 0.000 1.023 462 R CA 0.271 56.387 56.100 0.027 0.000 1.084 462 R CB 0.242 30.547 30.300 0.008 0.000 0.956 462 R HN 0.666 nan 8.270 nan 0.000 0.478 463 E N -0.343 119.893 120.200 0.059 0.000 2.204 463 E HA -0.100 4.248 4.350 -0.004 0.000 0.194 463 E C -0.074 176.538 176.600 0.020 0.000 0.989 463 E CA 0.817 57.243 56.400 0.042 0.000 0.824 463 E CB 0.247 29.985 29.700 0.063 0.000 0.756 463 E HN 0.129 nan 8.360 nan 0.000 0.477 464 D N -0.822 119.589 120.400 0.018 0.000 2.904 464 D HA 0.369 5.006 4.640 -0.004 0.000 0.290 464 D C -0.376 175.921 176.300 -0.005 0.000 1.180 464 D CA -0.450 53.548 54.000 -0.004 0.000 1.065 464 D CB 0.928 41.713 40.800 -0.024 0.000 1.386 464 D HN 0.084 nan 8.370 nan 0.000 0.599 465 G N 0.380 109.168 108.800 -0.019 0.000 4.956 465 G HA2 0.337 4.295 3.960 -0.004 0.000 0.290 465 G HA3 0.337 4.295 3.960 -0.004 0.000 0.290 465 G C 0.602 175.477 174.900 -0.042 0.000 1.352 465 G CA -0.271 44.815 45.100 -0.022 0.000 0.983 465 G HN 0.318 nan 8.290 nan 0.000 0.581 466 I N 0.274 120.811 120.570 -0.055 0.000 3.083 466 I HA -0.094 4.074 4.170 -0.004 0.000 0.273 466 I C 2.433 178.478 176.117 -0.119 0.000 1.297 466 I CA 0.106 61.351 61.300 -0.090 0.000 1.452 466 I CB 0.071 38.008 38.000 -0.106 0.000 1.078 466 I HN 0.361 nan 8.210 nan 0.000 0.484 467 L N 1.245 122.408 121.223 -0.099 0.000 2.042 467 L HA -0.242 4.096 4.340 -0.004 0.000 0.210 467 L C 2.752 179.547 176.870 -0.125 0.000 1.076 467 L CA 2.650 57.414 54.840 -0.126 0.000 0.749 467 L CB -0.889 41.117 42.059 -0.087 0.000 0.893 467 L HN 0.456 nan 8.230 nan 0.000 0.432 468 T N -3.088 111.420 114.554 -0.078 0.000 2.821 468 T HA -0.237 4.110 4.350 -0.004 0.000 0.267 468 T C 1.987 176.653 174.700 -0.056 0.000 1.046 468 T CA 1.401 63.471 62.100 -0.049 0.000 1.139 468 T CB -0.482 68.372 68.868 -0.024 0.000 0.871 468 T HN 0.433 nan 8.240 nan 0.000 0.454 469 K N 0.019 120.371 120.400 -0.080 0.000 2.097 469 K HA -0.041 4.277 4.320 -0.004 0.000 0.206 469 K C 2.209 178.730 176.600 -0.133 0.000 1.049 469 K CA 0.935 57.168 56.287 -0.089 0.000 0.933 469 K CB -0.301 32.138 32.500 -0.102 0.000 0.717 469 K HN 0.238 nan 8.250 nan 0.000 0.442 470 L N 1.733 122.824 121.223 -0.220 0.000 2.005 470 L HA -0.080 4.258 4.340 -0.004 0.000 0.207 470 L C 2.052 178.798 176.870 -0.207 0.000 1.072 470 L CA 1.570 56.164 54.840 -0.411 0.000 0.744 470 L CB -0.521 41.167 42.059 -0.617 0.000 0.895 470 L HN 0.248 nan 8.230 nan 0.000 0.433 471 I N -1.773 118.747 120.570 -0.083 0.000 2.454 471 I HA -0.371 3.797 4.170 -0.004 0.000 0.254 471 I C 2.704 178.913 176.117 0.153 0.000 1.156 471 I CA 0.854 62.219 61.300 0.109 0.000 1.433 471 I CB -0.498 37.526 38.000 0.040 0.000 1.082 471 I HN 0.393 nan 8.210 nan 0.000 0.432 472 C N 1.247 120.591 119.300 0.074 0.000 2.413 472 C HA -0.165 4.293 4.460 -0.004 0.000 0.277 472 C C 2.833 177.908 174.990 0.141 0.000 1.265 472 C CA 1.028 60.096 59.018 0.084 0.000 1.752 472 C CB -0.789 26.972 27.740 0.034 0.000 1.998 472 C HN 0.369 nan 8.230 nan 0.000 0.489 473 K N 0.417 120.919 120.400 0.170 0.000 2.283 473 K HA -0.042 4.275 4.320 -0.004 0.000 0.202 473 K C 1.844 178.664 176.600 0.365 0.000 1.048 473 K CA 0.760 57.221 56.287 0.291 0.000 0.948 473 K CB -0.738 31.942 32.500 0.300 0.000 0.742 473 K HN 0.458 nan 8.250 nan 0.000 0.458 474 V N 1.182 121.318 119.914 0.370 0.000 2.324 474 V HA -0.283 3.835 4.120 -0.004 0.000 0.250 474 V C 2.561 178.767 176.094 0.187 0.000 1.060 474 V CA 2.231 64.712 62.300 0.302 0.000 1.042 474 V CB -0.597 31.420 31.823 0.323 0.000 0.650 474 V HN 0.374 nan 8.190 nan 0.000 0.450 475 S N -0.761 115.041 115.700 0.170 0.000 2.382 475 S HA -0.200 4.268 4.470 -0.004 0.000 0.228 475 S C 2.044 176.721 174.600 0.128 0.000 1.027 475 S CA 2.151 60.428 58.200 0.127 0.000 0.991 475 S CB -0.360 62.908 63.200 0.114 0.000 0.823 475 S HN 0.748 nan 8.310 nan 0.000 0.469 476 T N 2.580 117.235 114.554 0.169 0.000 2.777 476 T HA 0.042 4.389 4.350 -0.004 0.000 0.266 476 T C 1.752 176.440 174.700 -0.020 0.000 1.040 476 T CA 1.173 63.387 62.100 0.190 0.000 1.141 476 T CB -0.385 68.680 68.868 0.329 0.000 0.868 476 T HN 0.290 nan 8.240 nan 0.000 0.444 477 L N 0.395 121.563 121.223 -0.092 0.000 2.042 477 L HA -0.117 4.221 4.340 -0.004 0.000 0.210 477 L C 2.964 179.746 176.870 -0.146 0.000 1.076 477 L CA 1.448 56.117 54.840 -0.286 0.000 0.749 477 L CB -0.368 41.627 42.059 -0.106 0.000 0.893 477 L HN 0.180 nan 8.230 nan 0.000 0.432 478 R N -0.582 119.906 120.500 -0.020 0.000 2.096 478 R HA -0.138 4.200 4.340 -0.004 0.000 0.235 478 R C 2.352 178.675 176.300 0.038 0.000 1.127 478 R CA 1.278 57.391 56.100 0.022 0.000 0.968 478 R CB -0.422 29.907 30.300 0.048 0.000 0.861 478 R HN 0.367 nan 8.270 nan 0.000 0.440 479 A N 1.116 123.976 122.820 0.067 0.000 1.898 479 A HA -0.132 4.186 4.320 -0.004 0.000 0.216 479 A C 2.055 179.716 177.584 0.128 0.000 1.181 479 A CA 0.877 53.008 52.037 0.157 0.000 0.620 479 A CB -0.400 18.766 19.000 0.277 0.000 0.819 479 A HN 0.209 nan 8.150 nan 0.000 0.442 480 L N -0.104 121.007 121.223 -0.188 0.000 2.017 480 L HA -0.167 4.171 4.340 -0.004 0.000 0.208 480 L C 2.446 179.244 176.870 -0.120 0.000 1.073 480 L CA 2.261 56.740 54.840 -0.601 0.000 0.745 480 L CB -0.871 40.426 42.059 -1.271 0.000 0.894 480 L HN 0.466 nan 8.230 nan 0.000 0.432 481 C N -0.186 119.087 119.300 -0.045 0.000 2.435 481 C HA 0.016 4.473 4.460 -0.004 0.000 0.279 481 C C 2.761 177.834 174.990 0.138 0.000 1.321 481 C CA 0.414 59.501 59.018 0.114 0.000 1.752 481 C CB -1.935 25.868 27.740 0.105 0.000 1.959 481 C HN 0.755 nan 8.230 nan 0.000 0.500 482 G N 0.337 109.200 108.800 0.106 0.000 2.422 482 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.218 482 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.218 482 G C 1.860 176.820 174.900 0.100 0.000 1.146 482 G CA 0.360 45.523 45.100 0.106 0.000 0.769 482 G HN 0.534 nan 8.290 nan 0.000 0.547 483 R N -0.521 120.061 120.500 0.136 0.000 2.075 483 R HA -0.058 4.280 4.340 -0.004 0.000 0.232 483 R C 2.255 178.511 176.300 -0.073 0.000 1.126 483 R CA 1.094 57.265 56.100 0.118 0.000 0.963 483 R CB -0.796 29.693 30.300 0.315 0.000 0.858 483 R HN 0.578 nan 8.270 nan 0.000 0.435 484 H N 0.691 119.654 119.070 -0.179 0.000 2.319 484 H HA -0.098 4.455 4.556 -0.004 0.000 0.299 484 H C 1.275 176.493 175.328 -0.183 0.000 1.092 484 H CA 2.038 57.858 56.048 -0.380 0.000 1.302 484 H CB 0.202 29.855 29.762 -0.181 0.000 1.373 484 H HN 0.023 nan 8.280 nan 0.000 0.497 485 T N 0.946 115.384 114.554 -0.193 0.000 2.708 485 T HA -0.131 4.217 4.350 -0.004 0.000 0.266 485 T C 1.876 176.513 174.700 -0.104 0.000 1.037 485 T CA 1.635 63.639 62.100 -0.160 0.000 1.146 485 T CB -0.186 68.701 68.868 0.032 0.000 0.865 485 T HN 0.495 nan 8.240 nan 0.000 0.435 486 E N 0.637 120.809 120.200 -0.047 0.000 2.058 486 E HA -0.156 4.192 4.350 -0.004 0.000 0.194 486 E C 2.468 179.059 176.600 -0.014 0.000 0.997 486 E CA 0.914 57.308 56.400 -0.009 0.000 0.801 486 E CB -0.000 29.713 29.700 0.022 0.000 0.746 486 E HN 0.235 nan 8.360 nan 0.000 0.450 487 K N 0.595 120.972 120.400 -0.038 0.000 2.057 487 K HA -0.141 4.177 4.320 -0.004 0.000 0.207 487 K C 2.246 178.906 176.600 0.099 0.000 1.049 487 K CA 0.586 56.906 56.287 0.055 0.000 0.931 487 K CB -0.574 31.948 32.500 0.035 0.000 0.714 487 K HN 0.113 nan 8.250 nan 0.000 0.440 488 L N 1.186 122.423 121.223 0.024 0.000 2.042 488 L HA -0.150 4.188 4.340 -0.004 0.000 0.210 488 L C 2.132 179.007 176.870 0.010 0.000 1.076 488 L CA 1.673 56.530 54.840 0.028 0.000 0.749 488 L CB -0.486 41.544 42.059 -0.048 0.000 0.893 488 L HN 0.061 nan 8.230 nan 0.000 0.432 489 M N -0.476 119.122 119.600 -0.004 0.000 2.117 489 M HA -0.125 4.353 4.480 -0.004 0.000 0.262 489 M C 2.425 178.714 176.300 -0.019 0.000 1.065 489 M CA 1.833 57.132 55.300 -0.003 0.000 1.114 489 M CB -1.858 30.743 32.600 0.001 0.000 1.361 489 M HN 0.455 nan 8.290 nan 0.000 0.408 490 A N -0.696 122.119 122.820 -0.008 0.000 1.898 490 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 490 A C 2.166 179.713 177.584 -0.061 0.000 1.181 490 A CA 1.234 53.258 52.037 -0.021 0.000 0.620 490 A CB -1.050 17.961 19.000 0.019 0.000 0.819 490 A HN 0.437 nan 8.150 nan 0.000 0.442 491 F N 0.766 120.564 119.950 -0.253 0.000 2.102 491 F HA -0.155 4.369 4.527 -0.004 0.000 0.298 491 F C 2.186 177.838 175.800 -0.247 0.000 1.105 491 F CA 2.258 60.024 58.000 -0.390 0.000 1.239 491 F CB -0.125 38.207 39.000 -1.114 0.000 0.991 491 F HN 0.196 nan 8.300 nan 0.000 0.474 492 K N 0.432 120.774 120.400 -0.096 0.000 2.152 492 K HA -0.172 4.146 4.320 -0.004 0.000 0.206 492 K C 2.118 178.597 176.600 -0.201 0.000 1.048 492 K CA 1.126 57.328 56.287 -0.142 0.000 0.933 492 K CB -0.387 32.083 32.500 -0.051 0.000 0.721 492 K HN 0.364 nan 8.250 nan 0.000 0.447 493 A N 0.855 123.566 122.820 -0.181 0.000 1.972 493 A HA -0.089 4.229 4.320 -0.004 0.000 0.219 493 A C 1.949 179.375 177.584 -0.264 0.000 1.169 493 A CA 1.283 53.214 52.037 -0.176 0.000 0.635 493 A CB -0.325 18.597 19.000 -0.130 0.000 0.810 493 A HN 0.351 nan 8.150 nan 0.000 0.446 494 I N -3.082 117.248 120.570 -0.400 0.000 2.867 494 I HA -0.040 4.128 4.170 -0.004 0.000 0.265 494 I C 0.165 175.786 176.117 -0.826 0.000 1.162 494 I CA 0.667 61.592 61.300 -0.625 0.000 1.471 494 I CB 0.160 37.702 38.000 -0.764 0.000 1.123 494 I HN 0.322 nan 8.210 nan 0.000 0.440 495 Y N 0.630 120.576 120.300 -0.591 0.000 2.495 495 Y HA 0.302 4.850 4.550 -0.004 0.000 0.362 495 Y C -1.854 173.825 175.900 -0.369 0.000 0.956 495 Y CA -2.063 55.724 58.100 -0.520 0.000 1.127 495 Y CB -0.233 37.734 38.460 -0.821 0.000 1.173 495 Y HN -0.012 nan 8.280 nan 0.000 0.639 496 P HA -0.117 nan 4.420 nan 0.000 0.217 496 P C 0.658 177.923 177.300 -0.059 0.000 1.150 496 P CA 1.546 64.579 63.100 -0.111 0.000 0.832 496 P CB 0.573 32.215 31.700 -0.097 0.000 0.787 497 D N -1.143 119.245 120.400 -0.021 0.000 2.234 497 D HA -0.060 4.577 4.640 -0.004 0.000 0.205 497 D C 1.940 178.299 176.300 0.098 0.000 0.962 497 D CA 0.536 54.552 54.000 0.026 0.000 0.855 497 D CB -0.457 40.366 40.800 0.038 0.000 0.951 497 D HN 0.017 nan 8.370 nan 0.000 0.500 498 I N 0.386 121.034 120.570 0.130 0.000 2.202 498 I HA -0.168 4.000 4.170 -0.004 0.000 0.242 498 I C 2.329 178.539 176.117 0.154 0.000 1.091 498 I CA 0.740 62.197 61.300 0.263 0.000 1.368 498 I CB -1.001 37.130 38.000 0.218 0.000 1.058 498 I HN -0.041 nan 8.210 nan 0.000 0.410 499 V N 1.133 120.960 119.914 -0.144 0.000 2.295 499 V HA -0.265 3.852 4.120 -0.004 0.000 0.246 499 V C 2.780 178.858 176.094 -0.026 0.000 1.049 499 V CA 2.033 64.096 62.300 -0.396 0.000 1.024 499 V CB -0.834 30.735 31.823 -0.423 0.000 0.648 499 V HN 0.399 nan 8.190 nan 0.000 0.447 500 R N -0.181 120.313 120.500 -0.010 0.000 2.081 500 R HA -0.123 4.215 4.340 -0.004 0.000 0.235 500 R C 2.118 178.421 176.300 0.005 0.000 1.131 500 R CA 1.780 57.887 56.100 0.012 0.000 0.960 500 R CB -0.166 30.130 30.300 -0.008 0.000 0.856 500 R HN 0.466 nan 8.270 nan 0.000 0.436 501 L N -1.354 119.841 121.223 -0.048 0.000 2.463 501 L HA 0.072 4.409 4.340 -0.004 0.000 0.219 501 L C 1.402 178.038 176.870 -0.390 0.000 1.088 501 L CA 0.294 54.980 54.840 -0.255 0.000 0.849 501 L CB 0.115 41.926 42.059 -0.414 0.000 1.012 501 L HN 0.306 nan 8.230 nan 0.000 0.468 502 H N -2.109 117.084 119.070 0.205 0.000 3.170 502 H HA 0.247 4.800 4.556 -0.004 0.000 0.264 502 H C -0.227 175.314 175.328 0.354 0.000 1.113 502 H CA -0.323 55.872 56.048 0.245 0.000 1.194 502 H CB 0.860 30.769 29.762 0.244 0.000 1.553 502 H HN 0.019 nan 8.280 nan 0.000 0.538 503 F N 2.667 122.714 119.950 0.161 0.000 2.375 503 F HA 0.328 4.853 4.527 -0.005 0.000 0.333 503 F C -1.773 174.096 175.800 0.115 0.000 1.104 503 F CA -3.217 54.857 58.000 0.123 0.000 1.149 503 F CB 0.533 39.637 39.000 0.173 0.000 1.190 503 F HN -0.149 nan 8.300 nan 0.000 0.533 504 P HA 0.059 nan 4.420 nan 0.000 0.264 504 P C -2.108 175.331 177.300 0.232 0.000 1.193 504 P CA -0.760 62.435 63.100 0.159 0.000 0.763 504 P CB 0.287 32.051 31.700 0.107 0.000 0.810 505 P HA -0.207 nan 4.420 nan 0.000 0.216 505 P C 1.463 178.840 177.300 0.128 0.000 1.154 505 P CA 0.937 64.117 63.100 0.135 0.000 0.865 505 P CB -0.156 31.591 31.700 0.079 0.000 0.789 506 L N -1.560 119.728 121.223 0.109 0.000 2.042 506 L HA -0.192 4.146 4.340 -0.004 0.000 0.210 506 L C 2.404 179.325 176.870 0.086 0.000 1.076 506 L CA 1.773 56.653 54.840 0.066 0.000 0.749 506 L CB -1.620 40.467 42.059 0.047 0.000 0.893 506 L HN -0.070 nan 8.230 nan 0.000 0.432 507 Y N 0.317 120.672 120.300 0.090 0.000 2.165 507 Y HA -0.297 4.251 4.550 -0.004 0.000 0.286 507 Y C 2.475 178.518 175.900 0.237 0.000 1.155 507 Y CA 2.231 60.465 58.100 0.224 0.000 1.164 507 Y CB -0.083 38.574 38.460 0.328 0.000 0.978 507 Y HN 0.187 nan 8.280 nan 0.000 0.513 508 K N -0.017 120.603 120.400 0.368 0.000 2.097 508 K HA -0.182 4.136 4.320 -0.004 0.000 0.205 508 K C 1.991 178.631 176.600 0.066 0.000 1.050 508 K CA 1.742 58.176 56.287 0.244 0.000 0.938 508 K CB -0.166 32.478 32.500 0.241 0.000 0.718 508 K HN 0.475 nan 8.250 nan 0.000 0.442 509 E N 0.738 120.946 120.200 0.014 0.000 2.077 509 E HA -0.158 4.189 4.350 -0.004 0.000 0.193 509 E C 2.003 178.514 176.600 -0.149 0.000 0.989 509 E CA 0.934 57.305 56.400 -0.048 0.000 0.800 509 E CB 0.006 29.680 29.700 -0.044 0.000 0.746 509 E HN 0.236 nan 8.360 nan 0.000 0.452 510 L N -0.513 120.512 121.223 -0.330 0.000 2.179 510 L HA 0.015 4.353 4.340 -0.004 0.000 0.208 510 L C 0.784 177.278 176.870 -0.626 0.000 1.096 510 L CA 0.534 54.992 54.840 -0.636 0.000 0.779 510 L CB 0.046 41.390 42.059 -1.192 0.000 0.922 510 L HN -0.011 nan 8.230 nan 0.000 0.443 511 F N 0.000 119.894 119.950 -0.094 0.000 2.286 511 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 511 F CA 0.000 57.942 58.000 -0.097 0.000 1.383 511 F CB 0.000 38.851 39.000 -0.249 0.000 1.145 511 F HN 0.000 nan 8.300 nan 0.000 0.574