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 3kf4_1_A DATA FIRST_RESID 229 DATA SEQUENCE SPNYDKWEME RTDITMKHKL GGGQYGEVYE GVWKKYSLTV AVKTLKXXXX DATA SEQUENCE XVEEFLKEAA VMKEIKHPNL VQLLGVCTRE PPFYIITEFM TYGNLLDYLR DATA SEQUENCE ECNRQEVSAV VLLYMATQIS SAMEYLEKKN FIHRDLAARN CLVGENHLVK DATA SEQUENCE VADFGLSRLM TGDTYTAHAG AKFPIKWTAP ESLAYNKFSI KSDVWAFGVL DATA SEQUENCE LWEIATYGMS PYPGIDLSQV YELLEKDYRM ERPEGCPEKV YELMRACWQW DATA SEQUENCE NPSDRPSFAE IHQAFETMFQ ESSISDEVEK ELGKRG 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 229 S HA 0.000 nan 4.470 nan 0.000 0.327 229 S C 0.000 174.647 174.600 0.078 0.000 1.055 229 S CA 0.000 58.220 58.200 0.033 0.000 1.107 229 S CB 0.000 63.227 63.200 0.045 0.000 0.593 230 P HA 0.102 nan 4.420 nan 0.000 0.221 230 P C 0.432 177.778 177.300 0.075 0.000 1.150 230 P CA 0.853 63.990 63.100 0.061 0.000 0.800 230 P CB 0.094 31.818 31.700 0.040 0.000 0.787 231 N N -1.629 117.121 118.700 0.084 0.000 2.279 231 N HA 0.030 4.775 4.740 0.009 0.000 0.226 231 N C -0.254 175.313 175.510 0.095 0.000 1.126 231 N CA -0.366 52.727 53.050 0.072 0.000 0.846 231 N CB -0.389 38.127 38.487 0.050 0.000 1.050 231 N HN 0.183 nan 8.380 nan 0.000 0.502 232 Y N 1.887 122.195 120.300 0.013 0.000 2.610 232 Y HA 0.088 4.643 4.550 0.008 0.000 0.332 232 Y C -0.055 175.854 175.900 0.015 0.000 1.201 232 Y CA 0.124 58.230 58.100 0.011 0.000 1.465 232 Y CB 0.395 38.856 38.460 0.002 0.000 1.283 232 Y HN -0.023 nan 8.280 nan 0.000 0.563 233 D N 5.591 125.561 120.400 -0.718 0.000 2.686 233 D HA 0.120 4.765 4.640 0.009 0.000 0.249 233 D C 0.273 176.067 176.300 -0.844 0.000 1.260 233 D CA -0.552 53.085 54.000 -0.605 0.000 0.910 233 D CB 1.379 42.053 40.800 -0.210 0.000 1.323 233 D HN 0.772 nan 8.370 nan 0.000 0.561 234 K N 2.119 122.010 120.400 -0.849 0.000 2.211 234 K HA -0.108 4.217 4.320 0.009 0.000 0.204 234 K C 0.995 177.310 176.600 -0.476 0.000 1.047 234 K CA 1.004 56.891 56.287 -0.666 0.000 0.935 234 K CB -0.016 32.173 32.500 -0.520 0.000 0.728 234 K HN 0.387 nan 8.250 nan 0.000 0.452 235 W N 1.678 122.876 121.300 -0.171 0.000 2.704 235 W HA 0.171 4.836 4.660 0.007 0.000 0.266 235 W C 0.196 176.659 176.519 -0.094 0.000 1.266 235 W CA -0.670 56.615 57.345 -0.100 0.000 1.377 235 W CB 0.481 29.889 29.460 -0.086 0.000 1.082 235 W HN -0.120 nan 8.180 nan 0.000 0.608 236 E N 1.508 121.760 120.200 0.086 0.000 2.265 236 E HA 0.119 4.475 4.350 0.009 0.000 0.272 236 E C -0.100 176.516 176.600 0.027 0.000 1.067 236 E CA 0.577 57.005 56.400 0.047 0.000 0.900 236 E CB 0.486 30.188 29.700 0.002 0.000 1.017 236 E HN 0.137 nan 8.360 nan 0.000 0.431 237 M N 1.584 121.199 119.600 0.025 0.000 2.573 237 M HA 0.208 4.693 4.480 0.009 0.000 0.309 237 M C 0.265 176.564 176.300 -0.002 0.000 1.202 237 M CA -0.879 54.420 55.300 -0.002 0.000 0.975 237 M CB 1.147 33.691 32.600 -0.093 0.000 1.600 237 M HN 0.152 nan 8.290 nan 0.000 0.479 238 E N 0.550 120.755 120.200 0.008 0.000 2.259 238 E HA 0.128 4.483 4.350 0.009 0.000 0.281 238 E C 0.568 177.157 176.600 -0.018 0.000 1.037 238 E CA 0.206 56.605 56.400 -0.001 0.000 0.854 238 E CB 0.861 30.576 29.700 0.026 0.000 1.051 238 E HN 0.443 nan 8.360 nan 0.000 0.409 239 R N 1.824 122.284 120.500 -0.068 0.000 2.139 239 R HA -0.162 4.184 4.340 0.009 0.000 0.243 239 R C 1.465 177.773 176.300 0.014 0.000 1.145 239 R CA 2.179 58.220 56.100 -0.100 0.000 0.976 239 R CB -0.205 29.928 30.300 -0.277 0.000 0.866 239 R HN 0.693 nan 8.270 nan 0.000 0.449 240 T N -2.416 112.141 114.554 0.005 0.000 3.118 240 T HA 0.005 4.360 4.350 0.009 0.000 0.260 240 T C 0.983 175.718 174.700 0.059 0.000 1.139 240 T CA 0.688 62.806 62.100 0.030 0.000 1.085 240 T CB 0.020 68.899 68.868 0.017 0.000 0.934 240 T HN 0.110 nan 8.240 nan 0.000 0.518 241 D N 0.919 121.359 120.400 0.066 0.000 2.312 241 D HA 0.088 4.733 4.640 0.009 0.000 0.211 241 D C 0.344 176.718 176.300 0.124 0.000 0.964 241 D CA 0.491 54.560 54.000 0.115 0.000 0.877 241 D CB 0.112 40.975 40.800 0.105 0.000 0.924 241 D HN 0.395 nan 8.370 nan 0.000 0.515 242 I N 0.968 121.589 120.570 0.084 0.000 2.378 242 I HA 0.142 4.317 4.170 0.009 0.000 0.291 242 I C 0.225 176.390 176.117 0.079 0.000 0.992 242 I CA -0.293 61.055 61.300 0.080 0.000 1.154 242 I CB 1.617 39.654 38.000 0.062 0.000 1.315 242 I HN -0.379 nan 8.210 nan 0.000 0.448 243 T N 7.016 121.609 114.554 0.066 0.000 2.771 243 T HA 0.386 4.741 4.350 0.009 0.000 0.291 243 T C 0.473 175.176 174.700 0.005 0.000 0.954 243 T CA -0.513 61.611 62.100 0.040 0.000 1.045 243 T CB 0.605 69.501 68.868 0.047 0.000 0.917 243 T HN 0.248 nan 8.240 nan 0.000 0.484 244 M N 4.275 123.859 119.600 -0.027 0.000 2.105 244 M HA 0.258 4.743 4.480 0.009 0.000 0.350 244 M C 1.115 177.432 176.300 0.029 0.000 1.308 244 M CA -0.068 55.190 55.300 -0.071 0.000 1.108 244 M CB 0.848 33.311 32.600 -0.227 0.000 1.622 244 M HN 0.606 nan 8.290 nan 0.000 0.468 245 K N 2.166 122.614 120.400 0.081 0.000 2.063 245 K HA 0.051 4.376 4.320 0.009 0.000 0.204 245 K C 0.130 176.903 176.600 0.287 0.000 1.039 245 K CA 1.038 57.423 56.287 0.164 0.000 0.957 245 K CB 0.266 32.885 32.500 0.198 0.000 0.764 245 K HN 0.856 nan 8.250 nan 0.000 0.447 246 H N -1.515 117.653 119.070 0.163 0.000 3.037 246 H HA 0.335 4.897 4.556 0.009 0.000 0.336 246 H C -1.500 173.874 175.328 0.076 0.000 1.323 246 H CA -1.176 54.962 56.048 0.150 0.000 1.159 246 H CB 1.205 31.003 29.762 0.061 0.000 1.882 246 H HN -0.197 nan 8.280 nan 0.000 0.535 247 K N 2.184 122.488 120.400 -0.160 0.000 2.322 247 K HA 0.272 4.597 4.320 0.009 0.000 0.283 247 K C -0.634 175.809 176.600 -0.263 0.000 1.042 247 K CA -0.505 55.423 56.287 -0.598 0.000 0.958 247 K CB 0.586 32.745 32.500 -0.569 0.000 0.984 247 K HN 0.551 nan 8.250 nan 0.000 0.473 248 L N 3.666 124.739 121.223 -0.250 0.000 2.436 248 L HA 0.203 4.548 4.340 0.009 0.000 0.265 248 L C 1.255 178.254 176.870 0.216 0.000 1.168 248 L CA 0.988 55.825 54.840 -0.005 0.000 0.815 248 L CB 0.925 42.977 42.059 -0.012 0.000 1.109 248 L HN 1.150 nan 8.230 nan 0.000 0.462 249 G N 2.249 111.226 108.800 0.294 0.000 2.559 249 G HA2 -0.237 3.728 3.960 0.009 0.000 0.282 249 G HA3 -0.237 3.728 3.960 0.009 0.000 0.282 249 G C 0.344 175.283 174.900 0.066 0.000 1.177 249 G CA -0.106 45.155 45.100 0.267 0.000 0.960 249 G HN 1.185 nan 8.290 nan 0.000 0.540 250 G N -0.919 107.846 108.800 -0.058 0.000 4.412 250 G HA2 0.597 4.562 3.960 0.009 0.000 0.262 250 G HA3 0.597 4.562 3.960 0.009 0.000 0.262 250 G C 1.335 176.194 174.900 -0.068 0.000 1.142 250 G CA 1.477 46.549 45.100 -0.046 0.000 0.783 250 G HN 2.439 nan 8.290 nan 0.000 0.533 251 G N 1.015 109.784 108.800 -0.052 0.000 2.230 251 G HA2 -0.449 3.517 3.960 0.009 0.000 0.270 251 G HA3 -0.449 3.517 3.960 0.009 0.000 0.270 251 G C 1.390 176.241 174.900 -0.081 0.000 0.987 251 G CA 1.533 46.601 45.100 -0.053 0.000 0.664 251 G HN 1.015 nan 8.290 nan 0.000 0.539 252 Q N -1.407 118.286 119.800 -0.179 0.000 2.297 252 Q HA 0.057 4.402 4.340 0.009 0.000 0.204 252 Q C 1.757 177.563 176.000 -0.323 0.000 0.962 252 Q CA 1.364 56.995 55.803 -0.286 0.000 0.879 252 Q CB -0.128 28.350 28.738 -0.433 0.000 0.947 252 Q HN 0.555 nan 8.270 nan 0.000 0.462 253 Y N 0.819 121.099 120.300 -0.033 0.000 2.468 253 Y HA 0.341 4.896 4.550 0.009 0.000 0.268 253 Y C 1.523 177.405 175.900 -0.030 0.000 1.177 253 Y CA 0.149 58.227 58.100 -0.037 0.000 1.265 253 Y CB 0.324 38.756 38.460 -0.046 0.000 1.103 253 Y HN 0.349 nan 8.280 nan 0.000 0.522 254 G N 0.785 109.628 108.800 0.073 0.000 2.527 254 G HA2 -0.363 3.602 3.960 0.009 0.000 0.268 254 G HA3 -0.363 3.602 3.960 0.009 0.000 0.268 254 G C -0.039 174.888 174.900 0.045 0.000 1.175 254 G CA 0.032 45.167 45.100 0.058 0.000 0.962 254 G HN 0.219 nan 8.290 nan 0.000 0.560 255 E N 0.346 120.601 120.200 0.092 0.000 2.232 255 E HA 0.522 4.877 4.350 0.009 0.000 0.296 255 E C -0.082 176.620 176.600 0.170 0.000 1.372 255 E CA 0.004 56.486 56.400 0.137 0.000 1.527 255 E CB 0.437 30.276 29.700 0.232 0.000 1.424 255 E HN 0.549 nan 8.360 nan 0.000 0.485 256 V N 2.418 122.343 119.914 0.018 0.000 2.417 256 V HA 0.368 4.494 4.120 0.009 0.000 0.291 256 V C -0.728 175.279 176.094 -0.144 0.000 1.024 256 V CA -0.803 61.515 62.300 0.030 0.000 0.861 256 V CB 0.729 32.549 31.823 -0.005 0.000 0.985 256 V HN 0.271 nan 8.190 nan 0.000 0.436 257 Y N 1.665 121.914 120.300 -0.085 0.000 2.468 257 Y HA 0.444 4.999 4.550 0.008 0.000 0.342 257 Y C 0.391 176.184 175.900 -0.178 0.000 1.021 257 Y CA -0.924 57.086 58.100 -0.150 0.000 1.079 257 Y CB 1.598 39.964 38.460 -0.155 0.000 1.226 257 Y HN 0.620 nan 8.280 nan 0.000 0.460 258 E N 1.220 121.310 120.200 -0.184 0.000 2.289 258 E HA 0.506 4.861 4.350 0.009 0.000 0.278 258 E C -0.326 176.204 176.600 -0.116 0.000 1.032 258 E CA -0.173 56.100 56.400 -0.212 0.000 0.854 258 E CB 0.617 30.071 29.700 -0.410 0.000 1.046 258 E HN 0.888 nan 8.360 nan 0.000 0.409 259 G N 1.900 110.645 108.800 -0.092 0.000 2.818 259 G HA2 0.556 4.521 3.960 0.009 0.000 0.286 259 G HA3 0.556 4.521 3.960 0.009 0.000 0.286 259 G C -1.273 173.615 174.900 -0.020 0.000 1.364 259 G CA -0.560 44.513 45.100 -0.045 0.000 0.938 259 G HN 0.426 nan 8.290 nan 0.000 0.490 260 V N -0.161 119.776 119.914 0.038 0.000 2.588 260 V HA 0.378 4.503 4.120 0.009 0.000 0.304 260 V C -1.074 175.148 176.094 0.213 0.000 1.042 260 V CA -0.888 61.474 62.300 0.104 0.000 0.877 260 V CB 2.098 33.968 31.823 0.078 0.000 0.996 260 V HN 0.710 nan 8.190 nan 0.000 0.425 261 W N 5.102 126.441 121.300 0.064 0.000 2.430 261 W HA 0.357 5.022 4.660 0.008 0.000 0.380 261 W C 1.056 177.629 176.519 0.090 0.000 1.045 261 W CA -1.188 56.225 57.345 0.113 0.000 1.547 261 W CB 0.312 29.885 29.460 0.188 0.000 1.554 261 W HN 0.734 nan 8.180 nan 0.000 0.378 262 K N 2.997 123.604 120.400 0.345 0.000 2.103 262 K HA -0.257 4.068 4.320 0.009 0.000 0.207 262 K C 1.957 178.568 176.600 0.018 0.000 1.048 262 K CA 1.582 57.956 56.287 0.144 0.000 0.930 262 K CB 0.076 32.638 32.500 0.103 0.000 0.716 262 K HN 0.299 nan 8.250 nan 0.000 0.444 263 K N 0.498 120.872 120.400 -0.043 0.000 2.113 263 K HA -0.203 4.122 4.320 0.009 0.000 0.208 263 K C 1.085 177.300 176.600 -0.642 0.000 1.047 263 K CA 1.697 57.732 56.287 -0.420 0.000 0.928 263 K CB -0.030 32.068 32.500 -0.670 0.000 0.716 263 K HN 0.244 nan 8.250 nan 0.000 0.446 264 Y N -0.565 119.586 120.300 -0.247 0.000 2.481 264 Y HA 0.233 4.789 4.550 0.009 0.000 0.247 264 Y C 0.553 176.373 175.900 -0.132 0.000 1.151 264 Y CA -0.086 57.852 58.100 -0.270 0.000 1.238 264 Y CB 0.952 39.099 38.460 -0.521 0.000 1.179 264 Y HN -0.064 nan 8.280 nan 0.000 0.524 265 S N 0.826 116.549 115.700 0.040 0.000 3.521 265 S HA -0.218 4.258 4.470 0.009 0.000 0.328 265 S C -0.221 174.425 174.600 0.077 0.000 1.165 265 S CA 0.378 58.610 58.200 0.053 0.000 0.941 265 S CB -1.716 61.497 63.200 0.023 0.000 0.951 265 S HN 0.351 nan 8.310 nan 0.000 0.539 266 L N 2.504 123.806 121.223 0.131 0.000 2.276 266 L HA 0.467 4.813 4.340 0.009 0.000 0.286 266 L C 0.441 177.402 176.870 0.153 0.000 1.061 266 L CA 0.332 55.254 54.840 0.136 0.000 0.807 266 L CB 0.927 43.078 42.059 0.155 0.000 1.177 266 L HN 0.150 nan 8.230 nan 0.000 0.429 267 T N 5.316 119.910 114.554 0.067 0.000 2.888 267 T HA 0.453 4.808 4.350 0.009 0.000 0.301 267 T C 0.050 174.787 174.700 0.061 0.000 1.001 267 T CA 0.105 62.186 62.100 -0.031 0.000 1.147 267 T CB 0.408 69.146 68.868 -0.216 0.000 0.931 267 T HN 0.599 nan 8.240 nan 0.000 0.541 268 V N -0.084 119.857 119.914 0.045 0.000 3.158 268 V HA 1.028 5.153 4.120 0.009 0.000 0.311 268 V C -0.437 175.718 176.094 0.101 0.000 1.181 268 V CA -1.627 60.750 62.300 0.129 0.000 1.054 268 V CB 1.667 33.569 31.823 0.131 0.000 1.085 268 V HN 0.977 nan 8.190 nan 0.000 0.446 269 A N 0.551 123.455 122.820 0.140 0.000 2.340 269 A HA 0.918 5.243 4.320 0.009 0.000 0.331 269 A C -0.832 176.765 177.584 0.021 0.000 1.140 269 A CA -0.713 51.386 52.037 0.104 0.000 0.801 269 A CB 1.699 20.770 19.000 0.118 0.000 1.234 269 A HN 1.470 nan 8.150 nan 0.000 0.469 270 V N 2.164 122.076 119.914 -0.004 0.000 2.569 270 V HA 0.407 4.533 4.120 0.009 0.000 0.301 270 V C -0.180 175.922 176.094 0.014 0.000 1.044 270 V CA -0.710 61.546 62.300 -0.073 0.000 0.874 270 V CB 1.681 33.337 31.823 -0.279 0.000 1.002 270 V HN 0.939 nan 8.190 nan 0.000 0.424 271 K N 3.159 123.596 120.400 0.062 0.000 2.185 271 K HA 0.752 5.077 4.320 0.009 0.000 0.269 271 K C -0.186 176.620 176.600 0.344 0.000 0.987 271 K CA -0.213 56.188 56.287 0.190 0.000 0.865 271 K CB 1.586 34.172 32.500 0.144 0.000 1.090 271 K HN 0.921 nan 8.250 nan 0.000 0.450 272 T N 0.770 115.523 114.554 0.332 0.000 2.916 272 T HA 0.350 4.705 4.350 0.009 0.000 0.292 272 T C 0.109 174.891 174.700 0.136 0.000 1.064 272 T CA -0.960 61.294 62.100 0.256 0.000 1.011 272 T CB 1.452 70.389 68.868 0.115 0.000 1.152 272 T HN 0.437 nan 8.240 nan 0.000 0.510 273 L N 0.864 121.986 121.223 -0.169 0.000 2.737 273 L HA 0.544 4.889 4.340 0.009 0.000 0.182 273 L C 1.258 178.070 176.870 -0.097 0.000 1.361 273 L CA 0.583 55.289 54.840 -0.223 0.000 0.955 273 L CB -0.805 40.940 42.059 -0.524 0.000 1.267 273 L HN 0.973 nan 8.230 nan 0.000 0.572 281 E N 1.730 121.990 120.200 0.100 0.000 2.118 281 E HA -0.190 4.165 4.350 0.009 0.000 0.195 281 E C 1.964 178.604 176.600 0.066 0.000 0.992 281 E CA 1.909 58.346 56.400 0.062 0.000 0.804 281 E CB -0.107 29.616 29.700 0.038 0.000 0.741 281 E HN 0.781 nan 8.360 nan 0.000 0.458 282 E N 0.383 120.636 120.200 0.090 0.000 2.106 282 E HA -0.165 4.190 4.350 0.009 0.000 0.192 282 E C 1.927 178.576 176.600 0.081 0.000 0.984 282 E CA 0.618 57.061 56.400 0.072 0.000 0.806 282 E CB -0.385 29.363 29.700 0.081 0.000 0.750 282 E HN 0.263 nan 8.360 nan 0.000 0.458 283 F N 1.846 121.799 119.950 0.006 0.000 2.075 283 F HA -0.143 4.390 4.527 0.009 0.000 0.297 283 F C 2.260 178.026 175.800 -0.057 0.000 1.113 283 F CA 1.263 59.266 58.000 0.004 0.000 1.218 283 F CB -0.162 38.876 39.000 0.064 0.000 0.984 283 F HN -0.118 nan 8.300 nan 0.000 0.472 284 L N 0.203 121.524 121.223 0.164 0.000 2.131 284 L HA -0.228 4.117 4.340 0.009 0.000 0.210 284 L C 2.427 179.242 176.870 -0.091 0.000 1.092 284 L CA 1.616 56.446 54.840 -0.017 0.000 0.759 284 L CB -0.700 41.311 42.059 -0.080 0.000 0.903 284 L HN 0.181 nan 8.230 nan 0.000 0.435 285 K N 0.551 120.913 120.400 -0.064 0.000 2.103 285 K HA -0.225 4.100 4.320 0.009 0.000 0.204 285 K C 2.052 178.582 176.600 -0.116 0.000 1.052 285 K CA 1.321 57.562 56.287 -0.077 0.000 0.945 285 K CB 0.089 32.560 32.500 -0.048 0.000 0.722 285 K HN 0.247 nan 8.250 nan 0.000 0.443 286 E N -0.071 120.036 120.200 -0.154 0.000 2.072 286 E HA -0.174 4.181 4.350 0.009 0.000 0.191 286 E C 1.757 178.214 176.600 -0.238 0.000 0.985 286 E CA 0.984 57.276 56.400 -0.180 0.000 0.801 286 E CB -0.121 29.441 29.700 -0.230 0.000 0.750 286 E HN 0.410 nan 8.360 nan 0.000 0.452 287 A N 1.348 123.983 122.820 -0.309 0.000 1.883 287 A HA -0.147 4.178 4.320 0.009 0.000 0.217 287 A C 2.437 179.849 177.584 -0.287 0.000 1.186 287 A CA 1.975 53.825 52.037 -0.311 0.000 0.624 287 A CB -0.942 17.900 19.000 -0.263 0.000 0.822 287 A HN 0.432 nan 8.150 nan 0.000 0.444 288 A N -0.646 122.046 122.820 -0.213 0.000 1.877 288 A HA -0.028 4.297 4.320 0.009 0.000 0.216 288 A C 2.238 179.713 177.584 -0.182 0.000 1.186 288 A CA 1.858 53.787 52.037 -0.181 0.000 0.620 288 A CB -1.028 17.904 19.000 -0.113 0.000 0.822 288 A HN 0.427 nan 8.150 nan 0.000 0.443 289 V N -0.072 119.750 119.914 -0.153 0.000 2.407 289 V HA -0.316 3.809 4.120 0.009 0.000 0.248 289 V C 2.598 178.513 176.094 -0.299 0.000 1.055 289 V CA 2.278 64.502 62.300 -0.128 0.000 1.049 289 V CB -0.691 31.085 31.823 -0.078 0.000 0.662 289 V HN 0.587 nan 8.190 nan 0.000 0.455 290 M N -0.853 118.524 119.600 -0.373 0.000 2.394 290 M HA -0.125 4.360 4.480 0.009 0.000 0.264 290 M C 2.032 178.007 176.300 -0.542 0.000 1.073 290 M CA 1.404 56.410 55.300 -0.491 0.000 1.111 290 M CB -0.368 31.988 32.600 -0.406 0.000 1.401 290 M HN 0.255 nan 8.290 nan 0.000 0.448 291 K N 0.023 120.074 120.400 -0.581 0.000 2.283 291 K HA -0.088 4.237 4.320 0.009 0.000 0.202 291 K C 1.364 177.844 176.600 -0.200 0.000 1.048 291 K CA 0.677 56.570 56.287 -0.656 0.000 0.948 291 K CB 0.070 32.176 32.500 -0.656 0.000 0.742 291 K HN 0.264 nan 8.250 nan 0.000 0.458 292 E N 0.545 120.630 120.200 -0.192 0.000 2.460 292 E HA 0.096 4.451 4.350 0.009 0.000 0.200 292 E C 0.710 177.209 176.600 -0.169 0.000 1.011 292 E CA 0.218 56.570 56.400 -0.080 0.000 0.912 292 E CB 0.406 30.129 29.700 0.038 0.000 0.953 292 E HN 0.401 nan 8.360 nan 0.000 0.494 293 I N -2.097 118.298 120.570 -0.291 0.000 2.509 293 I HA 0.567 4.742 4.170 0.009 0.000 0.293 293 I C -0.599 175.412 176.117 -0.176 0.000 1.020 293 I CA -0.940 60.205 61.300 -0.259 0.000 1.088 293 I CB 2.274 39.955 38.000 -0.533 0.000 1.267 293 I HN -0.315 nan 8.210 nan 0.000 0.430 294 K N 4.894 125.228 120.400 -0.109 0.000 2.550 294 K HA 0.467 4.793 4.320 0.009 0.000 0.252 294 K C -1.872 174.496 176.600 -0.387 0.000 0.943 294 K CA -0.567 55.615 56.287 -0.175 0.000 0.806 294 K CB 1.754 34.224 32.500 -0.050 0.000 1.289 294 K HN 0.938 nan 8.250 nan 0.000 0.435 295 H N 3.717 122.520 119.070 -0.445 0.000 3.081 295 H HA 0.154 4.715 4.556 0.007 0.000 0.322 295 H C -2.576 172.583 175.328 -0.282 0.000 1.266 295 H CA -0.989 54.749 56.048 -0.517 0.000 1.279 295 H CB 2.239 31.501 29.762 -0.833 0.000 1.954 295 H HN 0.336 nan 8.280 nan 0.000 0.530 296 P HA -0.056 nan 4.420 nan 0.000 0.218 296 P C -0.042 177.231 177.300 -0.045 0.000 1.146 296 P CA 1.465 64.416 63.100 -0.247 0.000 0.813 296 P CB 0.236 31.736 31.700 -0.332 0.000 0.778 297 N N -1.535 117.292 118.700 0.212 0.000 2.338 297 N HA 0.215 4.960 4.740 0.009 0.000 0.251 297 N C -0.558 174.984 175.510 0.054 0.000 1.199 297 N CA -0.119 52.996 53.050 0.108 0.000 0.879 297 N CB 0.221 38.754 38.487 0.076 0.000 1.159 297 N HN 0.056 nan 8.380 nan 0.000 0.514 298 L N 1.195 122.453 121.223 0.058 0.000 2.341 298 L HA 0.485 4.830 4.340 0.009 0.000 0.278 298 L C 0.250 177.159 176.870 0.065 0.000 1.005 298 L CA -1.452 53.432 54.840 0.073 0.000 0.818 298 L CB 1.668 43.706 42.059 -0.036 0.000 1.259 298 L HN -0.057 nan 8.230 nan 0.000 0.418 299 V N 0.933 120.929 119.914 0.137 0.000 2.644 299 V HA 0.000 4.126 4.120 0.009 0.000 0.305 299 V C 0.138 176.262 176.094 0.050 0.000 1.053 299 V CA -0.234 62.111 62.300 0.075 0.000 1.186 299 V CB 0.595 32.461 31.823 0.071 0.000 0.895 299 V HN 0.987 nan 8.190 nan 0.000 0.490 300 Q N 3.732 123.546 119.800 0.024 0.000 2.314 300 Q HA 0.408 4.753 4.340 0.009 0.000 0.257 300 Q C -0.522 175.497 176.000 0.032 0.000 0.975 300 Q CA -0.877 54.939 55.803 0.021 0.000 0.933 300 Q CB 1.320 30.082 28.738 0.040 0.000 1.195 300 Q HN 0.916 nan 8.270 nan 0.000 0.426 301 L N 5.161 126.376 121.223 -0.014 0.000 2.455 301 L HA 0.030 4.375 4.340 0.009 0.000 0.272 301 L C -0.173 176.803 176.870 0.177 0.000 1.174 301 L CA 0.868 55.683 54.840 -0.043 0.000 0.869 301 L CB 0.538 42.393 42.059 -0.340 0.000 1.130 301 L HN 0.900 nan 8.230 nan 0.000 0.474 302 L N 4.433 125.761 121.223 0.175 0.000 2.500 302 L HA 0.520 4.865 4.340 0.009 0.000 0.219 302 L C 0.973 178.017 176.870 0.290 0.000 1.057 302 L CA 0.374 55.369 54.840 0.260 0.000 0.854 302 L CB -0.111 42.046 42.059 0.163 0.000 1.078 302 L HN 0.825 nan 8.230 nan 0.000 0.480 303 G N -0.244 108.666 108.800 0.183 0.000 2.349 303 G HA2 0.458 4.423 3.960 0.009 0.000 0.294 303 G HA3 0.458 4.423 3.960 0.009 0.000 0.294 303 G C -1.903 173.047 174.900 0.085 0.000 1.380 303 G CA 0.053 45.282 45.100 0.214 0.000 0.811 303 G HN -0.110 nan 8.290 nan 0.000 0.519 304 V N -3.694 116.282 119.914 0.103 0.000 3.078 304 V HA 0.818 4.943 4.120 0.009 0.000 0.311 304 V C -0.592 175.565 176.094 0.104 0.000 1.138 304 V CA -1.123 61.231 62.300 0.091 0.000 1.007 304 V CB 1.560 33.402 31.823 0.031 0.000 1.045 304 V HN 1.262 nan 8.190 nan 0.000 0.432 305 C N 2.528 121.919 119.300 0.152 0.000 2.362 305 C HA 0.723 5.188 4.460 0.009 0.000 0.309 305 C C 0.982 176.075 174.990 0.171 0.000 1.110 305 C CA 0.338 59.404 59.018 0.080 0.000 1.485 305 C CB -0.278 27.411 27.740 -0.085 0.000 1.949 305 C HN 1.118 nan 8.230 nan 0.000 0.419 306 T N -1.591 113.034 114.554 0.118 0.000 3.399 306 T HA 0.195 4.550 4.350 0.009 0.000 0.305 306 T C 0.994 175.738 174.700 0.073 0.000 0.983 306 T CA -0.301 61.822 62.100 0.039 0.000 0.967 306 T CB -0.140 68.588 68.868 -0.234 0.000 1.186 306 T HN 0.548 nan 8.240 nan 0.000 0.504 307 R N 0.895 121.475 120.500 0.134 0.000 2.100 307 R HA 0.237 4.583 4.340 0.009 0.000 0.220 307 R C -0.285 176.123 176.300 0.180 0.000 1.091 307 R CA 0.908 57.074 56.100 0.110 0.000 0.986 307 R CB 0.223 30.553 30.300 0.049 0.000 0.888 307 R HN 0.484 nan 8.270 nan 0.000 0.444 308 E N -0.739 119.568 120.200 0.180 0.000 2.383 308 E HA 0.322 4.677 4.350 0.009 0.000 0.275 308 E C -2.760 173.730 176.600 -0.183 0.000 0.918 308 E CA -2.518 53.912 56.400 0.049 0.000 0.764 308 E CB 1.288 30.959 29.700 -0.048 0.000 1.252 308 E HN -0.203 nan 8.360 nan 0.000 0.449 309 P HA 0.142 nan 4.420 nan 0.000 0.270 309 P C -2.420 174.616 177.300 -0.440 0.000 1.223 309 P CA -0.980 61.611 63.100 -0.848 0.000 0.785 309 P CB -0.287 30.956 31.700 -0.763 0.000 0.923 310 P HA 0.163 nan 4.420 nan 0.000 0.276 310 P C -0.661 176.407 177.300 -0.387 0.000 1.230 310 P CA 0.098 62.948 63.100 -0.416 0.000 0.776 310 P CB 0.166 31.750 31.700 -0.193 0.000 0.888 311 F N 1.572 121.379 119.950 -0.238 0.000 2.418 311 F HA 0.280 4.813 4.527 0.009 0.000 0.341 311 F C 0.773 176.646 175.800 0.121 0.000 1.120 311 F CA -0.076 57.812 58.000 -0.187 0.000 1.232 311 F CB 0.512 39.283 39.000 -0.381 0.000 1.175 311 F HN 0.239 nan 8.300 nan 0.000 0.569 312 Y N 2.574 123.050 120.300 0.294 0.000 2.462 312 Y HA 0.572 5.127 4.550 0.008 0.000 0.346 312 Y C -0.239 175.866 175.900 0.341 0.000 0.976 312 Y CA -1.350 56.920 58.100 0.283 0.000 1.044 312 Y CB 2.264 40.789 38.460 0.108 0.000 1.230 312 Y HN 0.242 nan 8.280 nan 0.000 0.455 313 I N 4.745 125.565 120.570 0.417 0.000 2.406 313 I HA 0.381 4.556 4.170 0.009 0.000 0.290 313 I C -0.852 175.294 176.117 0.047 0.000 0.999 313 I CA -0.631 60.732 61.300 0.105 0.000 1.124 313 I CB 1.802 39.722 38.000 -0.133 0.000 1.289 313 I HN 0.390 nan 8.210 nan 0.000 0.441 314 I N 5.604 126.182 120.570 0.013 0.000 2.389 314 I HA 0.407 4.582 4.170 0.009 0.000 0.288 314 I C 0.223 176.337 176.117 -0.005 0.000 0.999 314 I CA -0.209 61.081 61.300 -0.016 0.000 1.129 314 I CB 2.005 39.966 38.000 -0.064 0.000 1.288 314 I HN 0.598 nan 8.210 nan 0.000 0.444 315 T N 1.159 115.723 114.554 0.017 0.000 2.907 315 T HA 0.476 4.831 4.350 0.009 0.000 0.290 315 T C -0.353 174.401 174.700 0.091 0.000 1.066 315 T CA -1.009 61.117 62.100 0.043 0.000 1.012 315 T CB 1.522 70.401 68.868 0.019 0.000 1.184 315 T HN 0.652 nan 8.240 nan 0.000 0.522 316 E N 0.579 120.840 120.200 0.102 0.000 2.459 316 E HA 0.101 4.456 4.350 0.009 0.000 0.264 316 E C -1.047 175.643 176.600 0.149 0.000 1.055 316 E CA -0.672 55.807 56.400 0.131 0.000 0.957 316 E CB 0.166 29.920 29.700 0.090 0.000 0.952 316 E HN 0.508 nan 8.360 nan 0.000 0.448 317 F N 3.186 123.144 119.950 0.013 0.000 2.424 317 F HA 0.222 4.754 4.527 0.009 0.000 0.356 317 F C -0.384 175.401 175.800 -0.024 0.000 1.110 317 F CA -1.020 56.971 58.000 -0.016 0.000 1.161 317 F CB 0.809 39.807 39.000 -0.003 0.000 1.115 317 F HN 0.360 nan 8.300 nan 0.000 0.507 318 M N 6.451 125.712 119.600 -0.565 0.000 2.077 318 M HA 0.132 4.617 4.480 0.009 0.000 0.348 318 M C 1.232 177.021 176.300 -0.851 0.000 1.252 318 M CA -0.058 54.937 55.300 -0.509 0.000 1.096 318 M CB 0.618 33.025 32.600 -0.322 0.000 1.568 318 M HN 0.631 nan 8.290 nan 0.000 0.456 319 T N 1.996 116.203 114.554 -0.578 0.000 2.833 319 T HA -0.135 4.220 4.350 0.009 0.000 0.269 319 T C 1.018 175.398 174.700 -0.534 0.000 1.054 319 T CA 1.849 63.610 62.100 -0.565 0.000 1.135 319 T CB -0.150 68.539 68.868 -0.298 0.000 0.869 319 T HN 0.550 nan 8.240 nan 0.000 0.466 320 Y N 0.485 120.649 120.300 -0.227 0.000 2.458 320 Y HA 0.415 4.970 4.550 0.009 0.000 0.256 320 Y C 1.691 177.552 175.900 -0.065 0.000 1.159 320 Y CA -0.065 57.984 58.100 -0.085 0.000 1.261 320 Y CB 0.159 38.567 38.460 -0.088 0.000 1.119 320 Y HN 0.359 nan 8.280 nan 0.000 0.524 321 G N 1.464 110.216 108.800 -0.080 0.000 2.593 321 G HA2 -0.342 3.624 3.960 0.009 0.000 0.237 321 G HA3 -0.342 3.624 3.960 0.009 0.000 0.237 321 G C -0.430 174.473 174.900 0.006 0.000 1.312 321 G CA -0.376 44.698 45.100 -0.044 0.000 0.896 321 G HN 0.585 nan 8.290 nan 0.000 0.574 322 N N -0.156 118.624 118.700 0.133 0.000 2.525 322 N HA 0.417 5.162 4.740 0.009 0.000 0.271 322 N C 1.316 176.896 175.510 0.118 0.000 1.194 322 N CA 0.102 53.224 53.050 0.119 0.000 0.964 322 N CB 1.232 39.869 38.487 0.250 0.000 1.126 322 N HN 1.026 nan 8.380 nan 0.000 0.452 323 L N 1.936 123.195 121.223 0.061 0.000 2.131 323 L HA -0.027 4.318 4.340 0.009 0.000 0.210 323 L C 1.646 178.616 176.870 0.167 0.000 1.092 323 L CA 1.349 56.243 54.840 0.089 0.000 0.759 323 L CB -0.882 41.187 42.059 0.018 0.000 0.903 323 L HN 0.834 nan 8.230 nan 0.000 0.435 324 L N -0.554 120.752 121.223 0.139 0.000 2.005 324 L HA -0.180 4.165 4.340 0.009 0.000 0.207 324 L C 2.080 179.046 176.870 0.159 0.000 1.072 324 L CA 1.947 56.875 54.840 0.148 0.000 0.744 324 L CB -0.995 41.146 42.059 0.136 0.000 0.895 324 L HN 0.296 nan 8.230 nan 0.000 0.433 325 D N -1.686 118.811 120.400 0.161 0.000 2.178 325 D HA -0.237 4.408 4.640 0.009 0.000 0.202 325 D C 1.999 178.416 176.300 0.195 0.000 0.974 325 D CA 1.319 55.413 54.000 0.156 0.000 0.841 325 D CB -0.230 40.657 40.800 0.144 0.000 0.953 325 D HN 0.450 nan 8.370 nan 0.000 0.478 326 Y N 1.663 122.024 120.300 0.101 0.000 2.097 326 Y HA -0.202 4.354 4.550 0.009 0.000 0.282 326 Y C 2.277 178.237 175.900 0.100 0.000 1.152 326 Y CA 1.402 59.562 58.100 0.100 0.000 1.136 326 Y CB -0.472 38.037 38.460 0.081 0.000 0.975 326 Y HN -0.099 nan 8.280 nan 0.000 0.498 327 L N -0.284 121.060 121.223 0.202 0.000 2.083 327 L HA -0.246 4.099 4.340 0.009 0.000 0.209 327 L C 2.544 179.488 176.870 0.124 0.000 1.083 327 L CA 1.576 56.506 54.840 0.150 0.000 0.752 327 L CB -0.495 41.653 42.059 0.149 0.000 0.899 327 L HN 0.171 nan 8.230 nan 0.000 0.433 328 R N -0.096 120.465 120.500 0.102 0.000 2.148 328 R HA -0.106 4.239 4.340 0.009 0.000 0.227 328 R C 1.303 177.616 176.300 0.022 0.000 1.103 328 R CA 0.946 57.091 56.100 0.074 0.000 0.983 328 R CB -0.005 30.344 30.300 0.081 0.000 0.874 328 R HN 0.459 nan 8.270 nan 0.000 0.451 329 E N -0.225 119.974 120.200 -0.001 0.000 2.526 329 E HA 0.034 4.390 4.350 0.009 0.000 0.208 329 E C 0.214 176.756 176.600 -0.095 0.000 0.997 329 E CA -0.358 56.025 56.400 -0.028 0.000 0.961 329 E CB 0.563 30.271 29.700 0.014 0.000 1.030 329 E HN 0.314 nan 8.360 nan 0.000 0.483 330 C N 0.693 119.896 119.300 -0.162 0.000 2.595 330 C HA 0.360 4.825 4.460 0.009 0.000 0.384 330 C C 0.583 175.476 174.990 -0.161 0.000 1.289 330 C CA -1.332 57.538 59.018 -0.246 0.000 2.372 330 C CB 0.288 27.823 27.740 -0.342 0.000 2.593 330 C HN 0.154 nan 8.230 nan 0.000 0.639 331 N N 1.119 119.741 118.700 -0.130 0.000 2.406 331 N HA 0.207 4.952 4.740 0.009 0.000 0.251 331 N C 0.890 176.343 175.510 -0.095 0.000 1.069 331 N CA -0.098 52.895 53.050 -0.095 0.000 0.947 331 N CB 0.359 38.819 38.487 -0.045 0.000 1.111 331 N HN 0.717 nan 8.380 nan 0.000 0.497 332 R N 2.228 122.637 120.500 -0.152 0.000 2.307 332 R HA -0.023 4.322 4.340 0.009 0.000 0.199 332 R C 0.814 177.079 176.300 -0.059 0.000 1.000 332 R CA 0.510 56.519 56.100 -0.152 0.000 1.023 332 R CB 0.296 30.367 30.300 -0.381 0.000 0.908 332 R HN 0.540 nan 8.270 nan 0.000 0.473 333 Q N 0.423 120.195 119.800 -0.047 0.000 2.187 333 Q HA -0.077 4.268 4.340 0.009 0.000 0.199 333 Q C 1.610 177.617 176.000 0.012 0.000 0.957 333 Q CA 1.155 56.949 55.803 -0.014 0.000 0.857 333 Q CB 0.293 29.023 28.738 -0.013 0.000 0.929 333 Q HN 0.227 nan 8.270 nan 0.000 0.453 334 E N -0.575 119.638 120.200 0.022 0.000 2.021 334 E HA -0.007 4.349 4.350 0.009 0.000 0.189 334 E C 0.191 176.795 176.600 0.007 0.000 0.980 334 E CA 0.593 57.037 56.400 0.073 0.000 0.803 334 E CB -0.045 29.732 29.700 0.128 0.000 0.766 334 E HN 0.010 nan 8.360 nan 0.000 0.449 335 V N 3.900 123.805 119.914 -0.015 0.000 2.153 335 V HA 0.056 4.181 4.120 0.009 0.000 0.250 335 V C 0.561 176.700 176.094 0.075 0.000 1.334 335 V CA -0.228 62.038 62.300 -0.058 0.000 1.249 335 V CB -0.529 31.316 31.823 0.037 0.000 1.371 335 V HN 0.136 nan 8.190 nan 0.000 0.498 336 S N 3.078 118.790 115.700 0.019 0.000 2.738 336 S HA 0.707 5.182 4.470 0.009 0.000 0.284 336 S C 1.584 176.229 174.600 0.076 0.000 1.146 336 S CA -0.033 58.209 58.200 0.070 0.000 0.997 336 S CB 1.779 65.000 63.200 0.036 0.000 1.081 336 S HN 0.619 nan 8.310 nan 0.000 0.553 337 A N 0.398 123.266 122.820 0.080 0.000 1.927 337 A HA -0.101 4.224 4.320 0.009 0.000 0.220 337 A C 2.232 179.866 177.584 0.083 0.000 1.185 337 A CA 2.110 54.187 52.037 0.067 0.000 0.639 337 A CB -1.460 17.573 19.000 0.056 0.000 0.820 337 A HN 1.181 nan 8.150 nan 0.000 0.451 338 V N -0.467 119.502 119.914 0.093 0.000 2.515 338 V HA -0.142 3.983 4.120 0.009 0.000 0.250 338 V C 2.314 178.544 176.094 0.227 0.000 1.058 338 V CA 2.192 64.591 62.300 0.165 0.000 1.064 338 V CB -0.240 31.655 31.823 0.120 0.000 0.675 338 V HN 0.328 nan 8.190 nan 0.000 0.461 339 V N 0.175 120.154 119.914 0.109 0.000 2.548 339 V HA -0.176 3.949 4.120 0.009 0.000 0.249 339 V C 2.393 178.522 176.094 0.059 0.000 1.055 339 V CA 1.931 64.275 62.300 0.073 0.000 1.065 339 V CB -0.474 31.230 31.823 -0.199 0.000 0.681 339 V HN 0.492 nan 8.190 nan 0.000 0.462 340 L N -0.652 120.574 121.223 0.006 0.000 2.042 340 L HA -0.195 4.150 4.340 0.009 0.000 0.210 340 L C 2.416 179.286 176.870 0.001 0.000 1.076 340 L CA 1.592 56.396 54.840 -0.060 0.000 0.749 340 L CB -0.605 41.375 42.059 -0.132 0.000 0.893 340 L HN 0.314 nan 8.230 nan 0.000 0.432 341 L N -1.616 119.681 121.223 0.124 0.000 2.093 341 L HA -0.251 4.095 4.340 0.009 0.000 0.208 341 L C 2.675 179.614 176.870 0.115 0.000 1.085 341 L CA 1.068 56.043 54.840 0.225 0.000 0.755 341 L CB -0.672 41.610 42.059 0.372 0.000 0.904 341 L HN 0.196 nan 8.230 nan 0.000 0.435 342 Y N 0.780 121.014 120.300 -0.109 0.000 2.165 342 Y HA -0.279 4.275 4.550 0.008 0.000 0.286 342 Y C 2.520 178.252 175.900 -0.279 0.000 1.155 342 Y CA 1.478 59.292 58.100 -0.477 0.000 1.164 342 Y CB -0.320 37.930 38.460 -0.350 0.000 0.978 342 Y HN 0.065 nan 8.280 nan 0.000 0.513 343 M N -0.490 118.958 119.600 -0.254 0.000 2.086 343 M HA -0.213 4.272 4.480 0.009 0.000 0.261 343 M C 2.460 178.593 176.300 -0.279 0.000 1.067 343 M CA 1.956 57.075 55.300 -0.302 0.000 1.116 343 M CB -0.585 31.912 32.600 -0.172 0.000 1.348 343 M HN 0.353 nan 8.290 nan 0.000 0.407 344 A N -0.336 122.309 122.820 -0.292 0.000 1.969 344 A HA -0.123 4.202 4.320 0.009 0.000 0.218 344 A C 2.167 179.570 177.584 -0.303 0.000 1.169 344 A CA 2.032 53.821 52.037 -0.413 0.000 0.635 344 A CB -1.064 17.348 19.000 -0.980 0.000 0.810 344 A HN 0.474 nan 8.150 nan 0.000 0.445 345 T N 0.060 114.484 114.554 -0.217 0.000 2.746 345 T HA -0.172 4.184 4.350 0.009 0.000 0.267 345 T C 2.057 176.759 174.700 0.003 0.000 1.039 345 T CA 1.749 63.829 62.100 -0.033 0.000 1.142 345 T CB -0.227 68.595 68.868 -0.077 0.000 0.866 345 T HN 0.633 nan 8.240 nan 0.000 0.444 346 Q N 0.127 119.807 119.800 -0.200 0.000 2.079 346 Q HA 0.052 4.398 4.340 0.009 0.000 0.200 346 Q C 2.377 178.302 176.000 -0.124 0.000 0.974 346 Q CA 1.104 56.789 55.803 -0.198 0.000 0.840 346 Q CB -0.287 28.214 28.738 -0.396 0.000 0.898 346 Q HN 0.508 nan 8.270 nan 0.000 0.430 347 I N 0.737 121.240 120.570 -0.111 0.000 2.252 347 I HA -0.257 3.918 4.170 0.009 0.000 0.245 347 I C 2.524 178.569 176.117 -0.120 0.000 1.102 347 I CA 1.325 62.585 61.300 -0.066 0.000 1.385 347 I CB -0.340 37.694 38.000 0.056 0.000 1.064 347 I HN 0.205 nan 8.210 nan 0.000 0.414 348 S N -0.636 115.018 115.700 -0.076 0.000 2.428 348 S HA -0.159 4.316 4.470 0.009 0.000 0.230 348 S C 2.105 176.601 174.600 -0.173 0.000 1.014 348 S CA 1.183 59.251 58.200 -0.221 0.000 0.957 348 S CB -0.445 62.681 63.200 -0.123 0.000 0.784 348 S HN 0.416 nan 8.310 nan 0.000 0.499 349 S N 2.344 117.969 115.700 -0.126 0.000 2.353 349 S HA -0.058 4.417 4.470 0.009 0.000 0.222 349 S C 2.186 176.544 174.600 -0.404 0.000 1.035 349 S CA 1.389 59.376 58.200 -0.355 0.000 1.025 349 S CB -1.025 62.077 63.200 -0.162 0.000 0.902 349 S HN 0.795 nan 8.310 nan 0.000 0.440 350 A N 1.685 124.213 122.820 -0.487 0.000 1.908 350 A HA -0.052 4.273 4.320 0.009 0.000 0.218 350 A C 2.270 179.564 177.584 -0.482 0.000 1.181 350 A CA 1.818 53.398 52.037 -0.761 0.000 0.627 350 A CB -0.590 18.155 19.000 -0.425 0.000 0.818 350 A HN 0.568 nan 8.150 nan 0.000 0.445 351 M N -0.698 118.588 119.600 -0.523 0.000 2.254 351 M HA -0.063 4.422 4.480 0.009 0.000 0.265 351 M C 1.968 177.941 176.300 -0.546 0.000 1.066 351 M CA 1.553 56.395 55.300 -0.763 0.000 1.123 351 M CB -1.249 30.311 32.600 -1.734 0.000 1.388 351 M HN 0.747 nan 8.290 nan 0.000 0.425 352 E N -0.248 119.759 120.200 -0.322 0.000 2.110 352 E HA -0.253 4.102 4.350 0.009 0.000 0.193 352 E C 2.057 178.627 176.600 -0.049 0.000 0.988 352 E CA 1.212 57.569 56.400 -0.071 0.000 0.804 352 E CB -0.276 29.397 29.700 -0.046 0.000 0.745 352 E HN 0.503 nan 8.360 nan 0.000 0.458 353 Y N 1.226 121.384 120.300 -0.238 0.000 2.114 353 Y HA -0.178 4.378 4.550 0.009 0.000 0.284 353 Y C 1.941 177.763 175.900 -0.130 0.000 1.143 353 Y CA 1.796 59.794 58.100 -0.170 0.000 1.135 353 Y CB -0.311 37.989 38.460 -0.267 0.000 0.980 353 Y HN 0.012 nan 8.280 nan 0.000 0.499 354 L N 0.445 121.550 121.223 -0.197 0.000 2.079 354 L HA -0.227 4.118 4.340 0.009 0.000 0.210 354 L C 2.586 179.405 176.870 -0.084 0.000 1.081 354 L CA 1.945 56.663 54.840 -0.203 0.000 0.752 354 L CB -0.696 41.330 42.059 -0.055 0.000 0.896 354 L HN 0.392 nan 8.230 nan 0.000 0.433 355 E N 1.295 121.467 120.200 -0.047 0.000 2.058 355 E HA -0.271 4.084 4.350 0.009 0.000 0.194 355 E C 2.087 178.694 176.600 0.012 0.000 0.997 355 E CA 1.807 58.241 56.400 0.056 0.000 0.801 355 E CB 0.057 29.847 29.700 0.151 0.000 0.746 355 E HN 0.531 nan 8.360 nan 0.000 0.450 356 K N -0.048 120.325 120.400 -0.046 0.000 2.366 356 K HA -0.024 4.301 4.320 0.009 0.000 0.198 356 K C 1.802 178.352 176.600 -0.083 0.000 1.044 356 K CA 0.577 56.836 56.287 -0.046 0.000 0.973 356 K CB 0.097 32.577 32.500 -0.035 0.000 0.767 356 K HN -0.064 nan 8.250 nan 0.000 0.475 357 K N 1.233 121.535 120.400 -0.163 0.000 2.525 357 K HA -0.047 4.278 4.320 0.009 0.000 0.192 357 K C 0.018 176.663 176.600 0.074 0.000 1.029 357 K CA 0.194 56.429 56.287 -0.086 0.000 1.029 357 K CB -0.253 32.098 32.500 -0.248 0.000 0.814 357 K HN 0.208 nan 8.250 nan 0.000 0.503 358 N N 0.020 118.739 118.700 0.031 0.000 2.725 358 N HA -0.208 4.537 4.740 0.009 0.000 0.249 358 N C -1.057 174.430 175.510 -0.038 0.000 1.103 358 N CA 0.468 53.520 53.050 0.002 0.000 0.707 358 N CB -1.605 36.856 38.487 -0.044 0.000 1.043 358 N HN 0.014 nan 8.380 nan 0.000 0.553 359 F N 0.466 120.364 119.950 -0.087 0.000 2.378 359 F HA 0.546 5.077 4.527 0.007 0.000 0.325 359 F C 1.371 177.162 175.800 -0.016 0.000 1.097 359 F CA -0.565 57.391 58.000 -0.073 0.000 1.079 359 F CB 0.764 39.702 39.000 -0.102 0.000 1.240 359 F HN 0.110 nan 8.300 nan 0.000 0.519 360 I N -0.721 119.938 120.570 0.147 0.000 2.797 360 I HA 0.397 4.572 4.170 0.009 0.000 0.307 360 I C 0.222 176.452 176.117 0.188 0.000 1.033 360 I CA -0.614 60.788 61.300 0.171 0.000 1.071 360 I CB 1.974 40.050 38.000 0.128 0.000 1.255 360 I HN 0.615 nan 8.210 nan 0.000 0.445 361 H N 3.924 123.069 119.070 0.126 0.000 2.379 361 H HA 0.281 4.842 4.556 0.008 0.000 0.308 361 H C 0.743 176.101 175.328 0.050 0.000 1.047 361 H CA 1.199 57.316 56.048 0.116 0.000 1.371 361 H CB 0.602 30.426 29.762 0.104 0.000 1.449 361 H HN 0.821 nan 8.280 nan 0.000 0.564 362 R N -0.318 120.357 120.500 0.291 0.000 3.728 362 R HA -0.145 4.200 4.340 0.009 0.000 0.478 362 R C -0.729 175.676 176.300 0.175 0.000 0.932 362 R CA 1.101 57.276 56.100 0.125 0.000 1.317 362 R CB -1.389 28.808 30.300 -0.173 0.000 1.987 362 R HN 0.344 nan 8.270 nan 0.000 0.509 363 D N 0.177 120.824 120.400 0.411 0.000 3.118 363 D HA 0.143 4.788 4.640 0.009 0.000 0.352 363 D C -0.987 175.396 176.300 0.138 0.000 1.498 363 D CA -0.332 53.804 54.000 0.226 0.000 0.759 363 D CB 0.278 41.139 40.800 0.101 0.000 1.251 363 D HN -0.083 nan 8.370 nan 0.000 0.504 364 L N 1.669 122.931 121.223 0.065 0.000 2.513 364 L HA 0.551 4.896 4.340 0.009 0.000 0.272 364 L C 0.338 177.206 176.870 -0.003 0.000 1.187 364 L CA 0.344 55.137 54.840 -0.078 0.000 0.895 364 L CB 0.323 42.437 42.059 0.091 0.000 1.147 364 L HN 0.304 nan 8.230 nan 0.000 0.483 365 A N 3.175 125.942 122.820 -0.089 0.000 2.583 365 A HA 0.654 4.979 4.320 0.009 0.000 0.292 365 A C 0.399 177.959 177.584 -0.041 0.000 1.045 365 A CA -0.082 51.880 52.037 -0.126 0.000 0.672 365 A CB 0.049 18.611 19.000 -0.730 0.000 1.283 365 A HN 0.757 nan 8.150 nan 0.000 0.419 366 A N 0.849 123.722 122.820 0.089 0.000 1.933 366 A HA -0.114 4.211 4.320 0.009 0.000 0.218 366 A C 1.871 179.470 177.584 0.026 0.000 1.175 366 A CA 1.966 54.045 52.037 0.070 0.000 0.628 366 A CB -0.619 18.468 19.000 0.145 0.000 0.814 366 A HN 1.187 nan 8.150 nan 0.000 0.444 367 R N -0.696 119.802 120.500 -0.004 0.000 2.293 367 R HA -0.014 4.331 4.340 0.009 0.000 0.219 367 R C 0.224 176.511 176.300 -0.020 0.000 1.091 367 R CA 1.491 57.587 56.100 -0.006 0.000 1.004 367 R CB -0.396 29.866 30.300 -0.062 0.000 0.865 367 R HN 0.324 nan 8.270 nan 0.000 0.469 368 N N -0.221 118.433 118.700 -0.078 0.000 2.234 368 N HA 0.144 4.889 4.740 0.009 0.000 0.227 368 N C -1.008 174.430 175.510 -0.120 0.000 1.151 368 N CA -0.197 52.792 53.050 -0.101 0.000 0.865 368 N CB 0.679 39.089 38.487 -0.129 0.000 1.066 368 N HN 0.132 nan 8.380 nan 0.000 0.515 369 C N 0.554 119.802 119.300 -0.087 0.000 2.454 369 C HA 0.625 5.090 4.460 0.009 0.000 0.336 369 C C 0.133 175.069 174.990 -0.090 0.000 1.189 369 C CA -0.849 58.110 59.018 -0.099 0.000 1.877 369 C CB 1.257 28.945 27.740 -0.088 0.000 2.348 369 C HN 0.178 nan 8.230 nan 0.000 0.508 370 L N 1.788 122.941 121.223 -0.118 0.000 2.354 370 L HA 0.780 5.125 4.340 0.009 0.000 0.269 370 L C -0.817 175.954 176.870 -0.165 0.000 1.005 370 L CA -0.596 54.160 54.840 -0.138 0.000 0.819 370 L CB 1.795 43.755 42.059 -0.164 0.000 1.311 370 L HN 0.339 nan 8.230 nan 0.000 0.423 371 V N 0.928 120.725 119.914 -0.195 0.000 2.555 371 V HA 0.756 4.881 4.120 0.009 0.000 0.302 371 V C 0.417 176.431 176.094 -0.134 0.000 1.038 371 V CA -0.343 61.791 62.300 -0.275 0.000 0.887 371 V CB 1.546 32.989 31.823 -0.633 0.000 0.991 371 V HN 0.920 nan 8.190 nan 0.000 0.434 372 G N 2.118 110.864 108.800 -0.090 0.000 3.119 372 G HA2 0.529 4.494 3.960 0.009 0.000 0.206 372 G HA3 0.529 4.494 3.960 0.009 0.000 0.206 372 G C -0.537 174.454 174.900 0.153 0.000 1.313 372 G CA -0.533 44.605 45.100 0.063 0.000 1.010 372 G HN 0.531 nan 8.290 nan 0.000 0.578 373 E N 1.144 121.451 120.200 0.178 0.000 2.415 373 E HA 0.036 4.391 4.350 0.009 0.000 0.262 373 E C -0.039 176.544 176.600 -0.027 0.000 1.038 373 E CA 0.013 56.505 56.400 0.154 0.000 0.921 373 E CB 0.336 30.115 29.700 0.132 0.000 0.950 373 E HN 0.459 nan 8.360 nan 0.000 0.438 374 N N 1.884 120.484 118.700 -0.168 0.000 2.735 374 N HA -0.237 4.508 4.740 0.009 0.000 0.248 374 N C -0.640 174.793 175.510 -0.129 0.000 1.083 374 N CA 1.238 54.151 53.050 -0.228 0.000 0.703 374 N CB -1.647 36.823 38.487 -0.028 0.000 1.005 374 N HN 0.701 nan 8.380 nan 0.000 0.550 375 H N -3.843 115.241 119.070 0.024 0.000 2.958 375 H HA -0.206 4.355 4.556 0.008 0.000 0.274 375 H C 0.546 175.884 175.328 0.018 0.000 1.184 375 H CA 0.746 56.811 56.048 0.028 0.000 1.143 375 H CB -1.213 28.680 29.762 0.217 0.000 1.297 375 H HN 0.339 nan 8.280 nan 0.000 0.356 376 L N 1.303 122.553 121.223 0.046 0.000 2.559 376 L HA 0.249 4.594 4.340 0.009 0.000 0.274 376 L C -0.080 176.705 176.870 -0.141 0.000 1.205 376 L CA 0.293 55.115 54.840 -0.030 0.000 0.907 376 L CB 0.521 42.575 42.059 -0.008 0.000 1.153 376 L HN 0.133 nan 8.230 nan 0.000 0.490 377 V N 5.962 125.756 119.914 -0.201 0.000 2.604 377 V HA 0.580 4.706 4.120 0.009 0.000 0.305 377 V C -0.227 175.778 176.094 -0.149 0.000 1.043 377 V CA -0.909 61.275 62.300 -0.194 0.000 0.888 377 V CB 1.917 33.606 31.823 -0.224 0.000 0.995 377 V HN 0.760 nan 8.190 nan 0.000 0.429 378 K N 2.887 123.216 120.400 -0.118 0.000 2.422 378 K HA 0.665 4.990 4.320 0.009 0.000 0.251 378 K C -1.260 175.296 176.600 -0.074 0.000 0.933 378 K CA -0.857 55.385 56.287 -0.075 0.000 0.798 378 K CB 2.801 35.273 32.500 -0.046 0.000 1.238 378 K HN 0.369 nan 8.250 nan 0.000 0.428 379 V N 1.873 121.760 119.914 -0.045 0.000 2.715 379 V HA 0.376 4.501 4.120 0.009 0.000 0.299 379 V C 0.314 176.376 176.094 -0.054 0.000 1.054 379 V CA 0.147 62.408 62.300 -0.063 0.000 1.077 379 V CB 1.031 32.830 31.823 -0.041 0.000 0.972 379 V HN 1.006 nan 8.190 nan 0.000 0.484 380 A N 2.653 125.302 122.820 -0.285 0.000 2.548 380 A HA 0.695 5.020 4.320 0.009 0.000 0.282 380 A C -0.469 176.559 177.584 -0.925 0.000 1.288 380 A CA -0.447 51.242 52.037 -0.581 0.000 0.748 380 A CB 0.972 19.806 19.000 -0.277 0.000 1.339 380 A HN 0.824 nan 8.150 nan 0.000 0.475 381 D N -0.919 118.996 120.400 -0.809 0.000 3.187 381 D HA -0.128 4.517 4.640 0.009 0.000 0.244 381 D C -0.786 175.081 176.300 -0.722 0.000 1.114 381 D CA 0.840 54.520 54.000 -0.533 0.000 0.920 381 D CB -1.014 39.629 40.800 -0.262 0.000 0.970 381 D HN 0.456 nan 8.370 nan 0.000 0.418 382 F N -0.393 119.424 119.950 -0.221 0.000 2.639 382 F HA 0.255 4.787 4.527 0.009 0.000 0.300 382 F C 2.358 178.000 175.800 -0.263 0.000 1.109 382 F CA -0.062 57.737 58.000 -0.335 0.000 1.335 382 F CB 0.609 39.448 39.000 -0.268 0.000 1.014 382 F HN 0.302 nan 8.300 nan 0.000 0.537 383 G N 0.668 109.397 108.800 -0.118 0.000 2.462 383 G HA2 -0.183 3.783 3.960 0.009 0.000 0.220 383 G HA3 -0.183 3.783 3.960 0.009 0.000 0.220 383 G C 1.366 176.211 174.900 -0.092 0.000 1.121 383 G CA 0.749 45.793 45.100 -0.092 0.000 0.758 383 G HN 0.421 nan 8.290 nan 0.000 0.559 384 L N 0.937 122.081 121.223 -0.132 0.000 2.728 384 L HA 0.243 4.589 4.340 0.009 0.000 0.238 384 L C 0.584 177.340 176.870 -0.191 0.000 1.143 384 L CA -0.382 54.368 54.840 -0.150 0.000 0.937 384 L CB 0.363 42.332 42.059 -0.150 0.000 1.225 384 L HN -0.013 nan 8.230 nan 0.000 0.507 385 S N 1.542 117.150 115.700 -0.154 0.000 2.592 385 S HA 0.560 5.035 4.470 0.009 0.000 0.271 385 S C 0.081 174.649 174.600 -0.055 0.000 1.326 385 S CA -0.421 57.730 58.200 -0.081 0.000 1.024 385 S CB 0.913 64.121 63.200 0.013 0.000 0.921 385 S HN 0.407 nan 8.310 nan 0.000 0.527 386 R N 0.124 120.606 120.500 -0.031 0.000 2.690 386 R HA 0.536 4.881 4.340 0.009 0.000 0.269 386 R C -1.919 174.071 176.300 -0.517 0.000 1.037 386 R CA -1.050 54.928 56.100 -0.204 0.000 0.877 386 R CB 0.436 30.520 30.300 -0.360 0.000 1.255 386 R HN 0.418 nan 8.270 nan 0.000 0.467 387 L N 1.513 122.187 121.223 -0.915 0.000 2.367 387 L HA 0.377 4.722 4.340 0.009 0.000 0.275 387 L C -0.405 176.160 176.870 -0.508 0.000 1.129 387 L CA -0.203 53.945 54.840 -1.153 0.000 0.839 387 L CB 0.978 42.430 42.059 -1.011 0.000 1.133 387 L HN 0.745 nan 8.230 nan 0.000 0.453 388 M N 3.372 122.753 119.600 -0.365 0.000 2.211 388 M HA 0.253 4.738 4.480 0.009 0.000 0.356 388 M C 1.176 177.405 176.300 -0.118 0.000 1.216 388 M CA 0.646 55.847 55.300 -0.166 0.000 1.134 388 M CB 1.327 33.876 32.600 -0.085 0.000 1.564 388 M HN 0.852 nan 8.290 nan 0.000 0.463 389 T N -0.147 114.376 114.554 -0.052 0.000 3.018 389 T HA 0.440 4.795 4.350 0.009 0.000 0.246 389 T C 0.808 175.505 174.700 -0.005 0.000 1.026 389 T CA 0.154 62.235 62.100 -0.031 0.000 1.081 389 T CB -0.230 68.628 68.868 -0.016 0.000 0.970 389 T HN 0.651 nan 8.240 nan 0.000 0.475 390 G N 0.243 109.055 108.800 0.019 0.000 3.016 390 G HA2 0.474 4.440 3.960 0.009 0.000 0.270 390 G HA3 0.474 4.440 3.960 0.009 0.000 0.270 390 G C -0.378 174.541 174.900 0.031 0.000 1.352 390 G CA -0.453 44.661 45.100 0.024 0.000 1.060 390 G HN -0.044 nan 8.290 nan 0.000 0.538 391 D N -0.611 119.808 120.400 0.030 0.000 2.219 391 D HA 0.057 4.702 4.640 0.009 0.000 0.205 391 D C 0.834 177.169 176.300 0.060 0.000 0.970 391 D CA 1.200 55.222 54.000 0.037 0.000 0.851 391 D CB 0.210 41.026 40.800 0.026 0.000 0.943 391 D HN 0.202 nan 8.370 nan 0.000 0.488 392 T N -0.577 114.018 114.554 0.068 0.000 2.861 392 T HA 0.297 4.652 4.350 0.009 0.000 0.287 392 T C -0.997 173.797 174.700 0.156 0.000 1.003 392 T CA -0.609 61.549 62.100 0.097 0.000 0.977 392 T CB 1.997 70.894 68.868 0.047 0.000 0.996 392 T HN -0.078 nan 8.240 nan 0.000 0.448 393 Y N 1.710 122.061 120.300 0.085 0.000 2.360 393 Y HA 0.548 5.103 4.550 0.008 0.000 0.337 393 Y C -0.272 175.723 175.900 0.158 0.000 1.039 393 Y CA -0.474 57.683 58.100 0.095 0.000 1.109 393 Y CB 1.349 39.855 38.460 0.077 0.000 1.201 393 Y HN 0.532 nan 8.280 nan 0.000 0.458 394 T N 6.235 120.399 114.554 -0.650 0.000 2.772 394 T HA 0.635 4.990 4.350 0.009 0.000 0.288 394 T C -0.243 174.048 174.700 -0.682 0.000 0.994 394 T CA -0.524 61.326 62.100 -0.417 0.000 0.951 394 T CB 0.656 69.398 68.868 -0.209 0.000 0.933 394 T HN 0.836 nan 8.240 nan 0.000 0.447 395 A N 3.152 125.859 122.820 -0.188 0.000 2.366 395 A HA 0.502 4.827 4.320 0.009 0.000 0.249 395 A C 0.358 177.933 177.584 -0.015 0.000 1.084 395 A CA -0.487 51.541 52.037 -0.015 0.000 0.794 395 A CB -0.259 18.927 19.000 0.310 0.000 1.034 395 A HN 1.045 nan 8.150 nan 0.000 0.491 396 H N -0.777 118.337 119.070 0.072 0.000 2.836 396 H HA 0.441 5.002 4.556 0.009 0.000 0.368 396 H C 1.120 176.474 175.328 0.045 0.000 1.164 396 H CA 0.054 56.126 56.048 0.039 0.000 1.425 396 H CB 0.463 30.250 29.762 0.042 0.000 1.414 396 H HN 0.620 nan 8.280 nan 0.000 0.614 397 A N 2.454 125.388 122.820 0.190 0.000 1.948 397 A HA -0.128 4.197 4.320 0.009 0.000 0.220 397 A C 2.358 179.976 177.584 0.057 0.000 1.177 397 A CA 1.717 53.810 52.037 0.094 0.000 0.636 397 A CB -1.379 17.672 19.000 0.086 0.000 0.815 397 A HN 0.955 nan 8.150 nan 0.000 0.449 398 G N -1.117 107.814 108.800 0.218 0.000 2.985 398 G HA2 0.403 4.368 3.960 0.009 0.000 0.209 398 G HA3 0.403 4.368 3.960 0.009 0.000 0.209 398 G C 0.577 175.419 174.900 -0.097 0.000 1.165 398 G CA 0.538 45.697 45.100 0.099 0.000 0.776 398 G HN 0.791 nan 8.290 nan 0.000 0.541 399 A N 0.296 122.838 122.820 -0.464 0.000 2.425 399 A HA 0.607 4.932 4.320 0.009 0.000 0.249 399 A C 0.285 177.383 177.584 -0.810 0.000 1.084 399 A CA 0.119 51.762 52.037 -0.656 0.000 0.781 399 A CB 0.545 19.097 19.000 -0.748 0.000 1.019 399 A HN 0.286 nan 8.150 nan 0.000 0.490 400 K N 0.326 120.313 120.400 -0.688 0.000 2.328 400 K HA 0.702 5.028 4.320 0.009 0.000 0.246 400 K C -1.579 174.683 176.600 -0.564 0.000 0.955 400 K CA -0.340 55.487 56.287 -0.767 0.000 0.817 400 K CB 1.583 33.897 32.500 -0.310 0.000 1.208 400 K HN 0.575 nan 8.250 nan 0.000 0.432 401 F N 0.800 120.786 119.950 0.060 0.000 2.603 401 F HA 0.388 4.920 4.527 0.010 0.000 0.317 401 F C -2.040 173.826 175.800 0.111 0.000 1.066 401 F CA -2.696 55.366 58.000 0.104 0.000 0.941 401 F CB 0.670 39.773 39.000 0.172 0.000 1.291 401 F HN 0.302 nan 8.300 nan 0.000 0.472 402 P HA 0.295 nan 4.420 nan 0.000 0.277 402 P C 0.793 178.336 177.300 0.404 0.000 1.354 402 P CA 0.186 63.474 63.100 0.312 0.000 0.891 402 P CB 0.494 32.325 31.700 0.218 0.000 1.058 403 I N 2.453 123.201 120.570 0.296 0.000 2.264 403 I HA -0.275 3.900 4.170 0.009 0.000 0.248 403 I C 2.054 178.272 176.117 0.170 0.000 1.111 403 I CA 1.597 63.017 61.300 0.201 0.000 1.382 403 I CB -0.308 37.750 38.000 0.098 0.000 1.060 403 I HN 0.291 nan 8.210 nan 0.000 0.418 404 K N -0.509 120.023 120.400 0.220 0.000 2.504 404 K HA -0.098 4.227 4.320 0.009 0.000 0.195 404 K C 1.350 177.965 176.600 0.025 0.000 1.036 404 K CA 0.731 57.024 56.287 0.011 0.000 0.984 404 K CB 0.036 32.453 32.500 -0.137 0.000 0.788 404 K HN 0.476 nan 8.250 nan 0.000 0.488 405 W N 1.238 122.668 121.300 0.216 0.000 3.127 405 W HA 0.117 4.782 4.660 0.008 0.000 0.344 405 W C -0.062 176.632 176.519 0.292 0.000 1.151 405 W CA -0.163 57.355 57.345 0.288 0.000 1.765 405 W CB 0.615 30.218 29.460 0.238 0.000 1.085 405 W HN -0.205 nan 8.180 nan 0.000 0.596 406 T N 1.509 116.251 114.554 0.313 0.000 2.767 406 T HA 0.499 4.854 4.350 0.009 0.000 0.288 406 T C 0.432 174.887 174.700 -0.409 0.000 0.963 406 T CA -0.287 61.838 62.100 0.042 0.000 1.019 406 T CB 1.894 70.789 68.868 0.046 0.000 0.923 406 T HN -0.026 nan 8.240 nan 0.000 0.468 407 A N 5.458 127.858 122.820 -0.701 0.000 2.466 407 A HA 0.384 4.709 4.320 0.009 0.000 0.238 407 A C -1.132 175.835 177.584 -1.028 0.000 1.074 407 A CA -1.132 50.067 52.037 -1.396 0.000 0.774 407 A CB -0.163 18.337 19.000 -0.834 0.000 1.015 407 A HN 0.513 nan 8.150 nan 0.000 0.498 408 P HA -0.234 nan 4.420 nan 0.000 0.214 408 P C 1.383 178.326 177.300 -0.595 0.000 1.163 408 P CA 1.804 64.392 63.100 -0.854 0.000 0.889 408 P CB -0.014 30.746 31.700 -1.567 0.000 0.790 409 E N -0.168 119.646 120.200 -0.643 0.000 2.204 409 E HA -0.126 4.229 4.350 0.009 0.000 0.195 409 E C 1.608 177.947 176.600 -0.435 0.000 0.990 409 E CA 1.567 57.736 56.400 -0.385 0.000 0.821 409 E CB -1.146 28.391 29.700 -0.273 0.000 0.750 409 E HN 0.188 nan 8.360 nan 0.000 0.477 410 S N 1.234 116.541 115.700 -0.655 0.000 2.377 410 S HA 0.053 4.528 4.470 0.009 0.000 0.223 410 S C 2.186 176.432 174.600 -0.590 0.000 1.030 410 S CA 0.695 58.325 58.200 -0.951 0.000 0.970 410 S CB -0.231 62.079 63.200 -1.484 0.000 0.830 410 S HN 0.178 nan 8.310 nan 0.000 0.473 411 L N 1.169 122.140 121.223 -0.420 0.000 2.017 411 L HA -0.108 4.237 4.340 0.009 0.000 0.208 411 L C 2.779 179.464 176.870 -0.310 0.000 1.073 411 L CA 1.380 56.104 54.840 -0.193 0.000 0.745 411 L CB -0.614 41.370 42.059 -0.125 0.000 0.894 411 L HN 0.343 nan 8.230 nan 0.000 0.432 412 A N -1.246 121.240 122.820 -0.557 0.000 1.930 412 A HA -0.097 4.229 4.320 0.009 0.000 0.215 412 A C 1.381 178.506 177.584 -0.764 0.000 1.176 412 A CA 1.103 52.593 52.037 -0.911 0.000 0.632 412 A CB -0.271 17.880 19.000 -1.415 0.000 0.819 412 A HN 0.533 nan 8.150 nan 0.000 0.445 413 Y N -2.216 117.999 120.300 -0.142 0.000 2.717 413 Y HA 0.214 4.769 4.550 0.008 0.000 0.250 413 Y C 0.465 176.311 175.900 -0.090 0.000 1.149 413 Y CA -0.435 57.604 58.100 -0.102 0.000 1.211 413 Y CB 0.404 38.802 38.460 -0.104 0.000 1.289 413 Y HN 0.272 nan 8.280 nan 0.000 0.552 414 N N 0.590 119.291 118.700 0.000 0.000 2.714 414 N HA -0.172 4.573 4.740 0.009 0.000 0.250 414 N C -1.014 174.466 175.510 -0.050 0.000 1.117 414 N CA 0.799 53.891 53.050 0.070 0.000 0.719 414 N CB -0.707 37.925 38.487 0.241 0.000 1.081 414 N HN 0.166 nan 8.380 nan 0.000 0.557 415 K N 0.291 120.543 120.400 -0.246 0.000 2.227 415 K HA 0.429 4.755 4.320 0.009 0.000 0.280 415 K C 0.054 176.404 176.600 -0.416 0.000 1.041 415 K CA -0.055 56.126 56.287 -0.178 0.000 0.905 415 K CB 0.439 32.881 32.500 -0.098 0.000 1.068 415 K HN 0.036 nan 8.250 nan 0.000 0.470 416 F N -0.059 119.891 119.950 0.001 0.000 2.577 416 F HA 0.454 4.986 4.527 0.008 0.000 0.318 416 F C 0.693 176.541 175.800 0.079 0.000 1.065 416 F CA -0.390 57.630 58.000 0.034 0.000 0.929 416 F CB 2.158 41.215 39.000 0.094 0.000 1.237 416 F HN 0.621 nan 8.300 nan 0.000 0.468 417 S N 0.639 116.492 115.700 0.254 0.000 2.703 417 S HA 0.349 4.824 4.470 0.009 0.000 0.273 417 S C -0.021 174.699 174.600 0.200 0.000 1.178 417 S CA -0.710 57.600 58.200 0.183 0.000 0.838 417 S CB 0.811 64.076 63.200 0.109 0.000 1.178 417 S HN 0.551 nan 8.310 nan 0.000 0.494 418 I N 1.444 122.118 120.570 0.174 0.000 2.567 418 I HA 0.026 4.201 4.170 0.009 0.000 0.257 418 I C 1.891 178.131 176.117 0.205 0.000 1.184 418 I CA 1.520 62.958 61.300 0.230 0.000 1.451 418 I CB -0.406 37.720 38.000 0.210 0.000 1.089 418 I HN 0.575 nan 8.210 nan 0.000 0.441 419 K N 0.214 120.689 120.400 0.125 0.000 2.155 419 K HA 0.021 4.347 4.320 0.009 0.000 0.203 419 K C 2.267 178.957 176.600 0.149 0.000 1.052 419 K CA 1.352 57.690 56.287 0.085 0.000 0.948 419 K CB -0.674 31.857 32.500 0.052 0.000 0.728 419 K HN 0.540 nan 8.250 nan 0.000 0.448 420 S N 1.061 116.853 115.700 0.153 0.000 2.428 420 S HA -0.092 4.383 4.470 0.009 0.000 0.230 420 S C 1.454 176.257 174.600 0.337 0.000 1.014 420 S CA 0.848 59.153 58.200 0.176 0.000 0.957 420 S CB -0.087 63.124 63.200 0.018 0.000 0.784 420 S HN 0.097 nan 8.310 nan 0.000 0.499 421 D N 1.837 122.458 120.400 0.368 0.000 2.117 421 D HA -0.041 4.604 4.640 0.009 0.000 0.197 421 D C 2.062 178.693 176.300 0.552 0.000 0.987 421 D CA 0.947 55.235 54.000 0.481 0.000 0.829 421 D CB -0.510 40.614 40.800 0.541 0.000 0.961 421 D HN 0.313 nan 8.370 nan 0.000 0.460 422 V N 0.827 120.911 119.914 0.283 0.000 2.343 422 V HA -0.201 3.924 4.120 0.009 0.000 0.247 422 V C 2.169 178.436 176.094 0.289 0.000 1.051 422 V CA 1.265 63.559 62.300 -0.010 0.000 1.036 422 V CB -0.452 31.179 31.823 -0.321 0.000 0.654 422 V HN 0.398 nan 8.190 nan 0.000 0.451 423 W N 1.221 122.635 121.300 0.189 0.000 2.335 423 W HA -0.252 4.413 4.660 0.007 0.000 0.311 423 W C 2.443 179.205 176.519 0.405 0.000 1.213 423 W CA 2.471 59.998 57.345 0.303 0.000 1.274 423 W CB -0.521 29.063 29.460 0.206 0.000 1.148 423 W HN 0.297 nan 8.180 nan 0.000 0.498 424 A N -0.016 123.232 122.820 0.713 0.000 1.930 424 A HA -0.213 4.112 4.320 0.009 0.000 0.217 424 A C 1.922 179.823 177.584 0.529 0.000 1.175 424 A CA 1.503 53.934 52.037 0.657 0.000 0.627 424 A CB -1.561 17.785 19.000 0.578 0.000 0.815 424 A HN 0.359 nan 8.150 nan 0.000 0.443 425 F N 1.326 121.497 119.950 0.368 0.000 2.161 425 F HA -0.061 4.473 4.527 0.011 0.000 0.300 425 F C 2.272 178.177 175.800 0.174 0.000 1.089 425 F CA 1.401 59.570 58.000 0.281 0.000 1.282 425 F CB -0.660 38.575 39.000 0.392 0.000 1.010 425 F HN 0.215 nan 8.300 nan 0.000 0.485 426 G N 0.149 109.018 108.800 0.116 0.000 2.476 426 G HA2 -0.279 3.686 3.960 0.009 0.000 0.218 426 G HA3 -0.279 3.686 3.960 0.009 0.000 0.218 426 G C 1.740 176.716 174.900 0.126 0.000 1.164 426 G CA 1.485 46.471 45.100 -0.189 0.000 0.768 426 G HN 0.352 nan 8.290 nan 0.000 0.560 427 V N 0.806 120.961 119.914 0.401 0.000 2.343 427 V HA -0.128 3.998 4.120 0.009 0.000 0.247 427 V C 2.673 178.896 176.094 0.214 0.000 1.051 427 V CA 1.538 63.993 62.300 0.259 0.000 1.036 427 V CB -0.557 31.229 31.823 -0.062 0.000 0.654 427 V HN 0.348 nan 8.190 nan 0.000 0.451 428 L N -0.039 121.301 121.223 0.196 0.000 2.043 428 L HA -0.185 4.160 4.340 0.009 0.000 0.212 428 L C 2.219 179.036 176.870 -0.088 0.000 1.075 428 L CA 1.870 56.771 54.840 0.101 0.000 0.752 428 L CB -0.882 41.165 42.059 -0.021 0.000 0.891 428 L HN 0.220 nan 8.230 nan 0.000 0.432 429 L N -2.161 118.878 121.223 -0.307 0.000 2.043 429 L HA -0.288 4.057 4.340 0.009 0.000 0.212 429 L C 2.442 179.296 176.870 -0.027 0.000 1.075 429 L CA 1.965 56.639 54.840 -0.276 0.000 0.752 429 L CB -0.686 41.189 42.059 -0.307 0.000 0.891 429 L HN 0.513 nan 8.230 nan 0.000 0.432 430 W N 1.105 122.360 121.300 -0.075 0.000 2.388 430 W HA -0.153 4.512 4.660 0.008 0.000 0.294 430 W C 2.404 178.909 176.519 -0.024 0.000 1.212 430 W CA 1.275 58.619 57.345 -0.001 0.000 1.271 430 W CB 0.111 29.632 29.460 0.101 0.000 1.126 430 W HN 0.096 nan 8.180 nan 0.000 0.535 431 E N 0.201 120.591 120.200 0.318 0.000 2.077 431 E HA -0.250 4.105 4.350 0.009 0.000 0.193 431 E C 2.048 178.624 176.600 -0.040 0.000 0.989 431 E CA 1.756 58.273 56.400 0.196 0.000 0.800 431 E CB -0.455 29.413 29.700 0.280 0.000 0.746 431 E HN 0.374 nan 8.360 nan 0.000 0.452 432 I N 1.171 121.686 120.570 -0.091 0.000 2.202 432 I HA -0.247 3.928 4.170 0.009 0.000 0.242 432 I C 2.529 178.433 176.117 -0.355 0.000 1.091 432 I CA 0.982 62.159 61.300 -0.205 0.000 1.368 432 I CB -0.256 37.623 38.000 -0.201 0.000 1.058 432 I HN 0.069 nan 8.210 nan 0.000 0.410 433 A N 0.319 122.952 122.820 -0.312 0.000 2.019 433 A HA -0.184 4.141 4.320 0.009 0.000 0.219 433 A C 2.197 179.537 177.584 -0.407 0.000 1.164 433 A CA 2.115 53.945 52.037 -0.345 0.000 0.644 433 A CB -0.983 17.856 19.000 -0.269 0.000 0.805 433 A HN 0.531 nan 8.150 nan 0.000 0.449 434 T N -6.429 107.837 114.554 -0.480 0.000 3.122 434 T HA 0.222 4.577 4.350 0.009 0.000 0.250 434 T C 0.282 174.930 174.700 -0.086 0.000 1.067 434 T CA 0.126 61.987 62.100 -0.399 0.000 0.966 434 T CB -0.714 67.686 68.868 -0.780 0.000 1.002 434 T HN 0.484 nan 8.240 nan 0.000 0.542 435 Y N 1.248 121.457 120.300 -0.151 0.000 3.491 435 Y HA -0.128 4.427 4.550 0.009 0.000 0.215 435 Y C 1.407 177.283 175.900 -0.040 0.000 1.219 435 Y CA 0.926 58.979 58.100 -0.079 0.000 1.485 435 Y CB -1.994 36.419 38.460 -0.078 0.000 1.450 435 Y HN 0.733 nan 8.280 nan 0.000 0.603 436 G N -1.040 107.786 108.800 0.042 0.000 2.141 436 G HA2 -0.274 3.691 3.960 0.009 0.000 0.195 436 G HA3 -0.274 3.691 3.960 0.009 0.000 0.195 436 G C 0.225 175.209 174.900 0.140 0.000 1.012 436 G CA -0.146 45.021 45.100 0.111 0.000 0.696 436 G HN 0.358 nan 8.290 nan 0.000 0.508 437 M N 0.833 120.490 119.600 0.095 0.000 2.252 437 M HA 0.248 4.734 4.480 0.009 0.000 0.333 437 M C 1.233 177.759 176.300 0.376 0.000 1.111 437 M CA 0.411 55.824 55.300 0.188 0.000 1.140 437 M CB 0.768 33.432 32.600 0.107 0.000 1.538 437 M HN 0.223 nan 8.290 nan 0.000 0.448 438 S N 2.534 118.427 115.700 0.322 0.000 2.549 438 S HA 0.275 4.751 4.470 0.009 0.000 0.279 438 S C -2.177 172.545 174.600 0.203 0.000 1.321 438 S CA -1.352 57.018 58.200 0.282 0.000 1.054 438 S CB 0.419 63.744 63.200 0.208 0.000 0.899 438 S HN 0.309 nan 8.310 nan 0.000 0.497 439 P HA 0.164 nan 4.420 nan 0.000 0.272 439 P C -0.818 176.241 177.300 -0.402 0.000 1.230 439 P CA -0.119 62.576 63.100 -0.676 0.000 0.788 439 P CB -0.057 31.155 31.700 -0.813 0.000 0.949 440 Y N -1.785 118.173 120.300 -0.571 0.000 2.967 440 Y HA -0.179 4.376 4.550 0.008 0.000 0.208 440 Y C -1.474 174.339 175.900 -0.146 0.000 1.214 440 Y CA -0.413 57.513 58.100 -0.291 0.000 0.915 440 Y CB -2.283 36.030 38.460 -0.245 0.000 1.218 440 Y HN 0.352 nan 8.280 nan 0.000 0.472 441 P HA 0.128 nan 4.420 nan 0.000 0.263 441 P C 1.119 178.451 177.300 0.054 0.000 1.195 441 P CA 1.618 64.759 63.100 0.069 0.000 0.762 441 P CB 1.142 32.916 31.700 0.123 0.000 0.799 442 G N 3.065 111.893 108.800 0.046 0.000 2.153 442 G HA2 -0.250 3.715 3.960 0.009 0.000 0.252 442 G HA3 -0.250 3.715 3.960 0.009 0.000 0.252 442 G C -0.017 174.883 174.900 0.000 0.000 0.994 442 G CA -0.238 44.877 45.100 0.025 0.000 0.698 442 G HN 0.536 nan 8.290 nan 0.000 0.521 443 I N 1.255 121.825 120.570 0.000 0.000 2.339 443 I HA 0.250 4.425 4.170 0.009 0.000 0.290 443 I C -0.270 175.823 176.117 -0.040 0.000 0.994 443 I CA -1.038 60.237 61.300 -0.041 0.000 1.191 443 I CB 1.120 39.085 38.000 -0.058 0.000 1.343 443 I HN -0.088 nan 8.210 nan 0.000 0.458 444 D N 6.004 126.377 120.400 -0.045 0.000 2.472 444 D HA 0.014 4.659 4.640 0.009 0.000 0.237 444 D C 1.306 177.576 176.300 -0.050 0.000 1.141 444 D CA 0.234 54.214 54.000 -0.034 0.000 0.875 444 D CB 1.255 42.036 40.800 -0.032 0.000 1.192 444 D HN 0.437 nan 8.370 nan 0.000 0.450 445 L N 1.688 122.893 121.223 -0.029 0.000 2.081 445 L HA -0.258 4.087 4.340 0.009 0.000 0.212 445 L C 2.381 179.228 176.870 -0.039 0.000 1.080 445 L CA 1.441 56.261 54.840 -0.033 0.000 0.754 445 L CB -0.469 41.592 42.059 0.003 0.000 0.893 445 L HN 0.401 nan 8.230 nan 0.000 0.433 446 S N -1.357 114.325 115.700 -0.030 0.000 2.474 446 S HA -0.160 4.316 4.470 0.009 0.000 0.235 446 S C 1.707 176.291 174.600 -0.027 0.000 0.997 446 S CA 0.627 58.812 58.200 -0.025 0.000 0.949 446 S CB -0.169 63.019 63.200 -0.021 0.000 0.766 446 S HN 0.507 nan 8.310 nan 0.000 0.517 447 Q N 0.340 120.109 119.800 -0.050 0.000 2.402 447 Q HA 0.197 4.542 4.340 0.009 0.000 0.206 447 Q C 2.076 178.026 176.000 -0.083 0.000 0.919 447 Q CA 0.368 56.134 55.803 -0.061 0.000 0.923 447 Q CB -0.071 28.615 28.738 -0.087 0.000 1.048 447 Q HN 0.498 nan 8.270 nan 0.000 0.515 448 V N 0.533 120.376 119.914 -0.118 0.000 2.295 448 V HA -0.286 3.839 4.120 0.009 0.000 0.246 448 V C 1.992 178.013 176.094 -0.123 0.000 1.049 448 V CA 1.955 64.119 62.300 -0.227 0.000 1.024 448 V CB -0.692 30.925 31.823 -0.344 0.000 0.648 448 V HN 0.353 nan 8.190 nan 0.000 0.447 449 Y N 0.987 121.213 120.300 -0.123 0.000 2.181 449 Y HA -0.214 4.340 4.550 0.008 0.000 0.288 449 Y C 2.572 178.482 175.900 0.016 0.000 1.146 449 Y CA 2.075 60.142 58.100 -0.055 0.000 1.164 449 Y CB -0.107 38.310 38.460 -0.070 0.000 0.982 449 Y HN 0.326 nan 8.280 nan 0.000 0.515 450 E N 0.126 120.379 120.200 0.089 0.000 2.077 450 E HA -0.226 4.129 4.350 0.009 0.000 0.193 450 E C 2.217 178.782 176.600 -0.059 0.000 0.989 450 E CA 1.503 57.915 56.400 0.021 0.000 0.800 450 E CB -0.274 29.447 29.700 0.036 0.000 0.746 450 E HN 0.512 nan 8.360 nan 0.000 0.452 451 L N 0.669 121.857 121.223 -0.058 0.000 2.017 451 L HA -0.223 4.122 4.340 0.009 0.000 0.208 451 L C 2.528 179.438 176.870 0.066 0.000 1.073 451 L CA 0.953 55.781 54.840 -0.020 0.000 0.745 451 L CB -0.431 41.573 42.059 -0.091 0.000 0.894 451 L HN 0.204 nan 8.230 nan 0.000 0.432 452 L N -0.350 120.895 121.223 0.037 0.000 2.042 452 L HA -0.266 4.080 4.340 0.009 0.000 0.210 452 L C 2.558 179.466 176.870 0.064 0.000 1.076 452 L CA 1.549 56.471 54.840 0.137 0.000 0.749 452 L CB -0.543 41.591 42.059 0.125 0.000 0.893 452 L HN 0.373 nan 8.230 nan 0.000 0.432 453 E N 0.600 120.683 120.200 -0.194 0.000 2.204 453 E HA -0.196 4.159 4.350 0.009 0.000 0.194 453 E C 1.616 177.975 176.600 -0.402 0.000 0.989 453 E CA 0.867 56.916 56.400 -0.586 0.000 0.824 453 E CB 0.210 29.622 29.700 -0.480 0.000 0.756 453 E HN 0.395 nan 8.360 nan 0.000 0.477 454 K N 0.264 120.558 120.400 -0.177 0.000 2.458 454 K HA -0.019 4.306 4.320 0.009 0.000 0.194 454 K C -0.065 176.508 176.600 -0.045 0.000 1.024 454 K CA 0.544 56.769 56.287 -0.102 0.000 1.108 454 K CB 0.351 32.828 32.500 -0.039 0.000 0.846 454 K HN 0.043 nan 8.250 nan 0.000 0.518 455 D N -0.863 119.516 120.400 -0.035 0.000 3.090 455 D HA -0.242 4.403 4.640 0.009 0.000 0.215 455 D C -0.737 175.608 176.300 0.076 0.000 1.140 455 D CA 0.473 54.492 54.000 0.032 0.000 0.937 455 D CB -1.449 39.351 40.800 0.001 0.000 1.108 455 D HN 0.376 nan 8.370 nan 0.000 0.420 456 Y N 1.275 121.589 120.300 0.023 0.000 2.511 456 Y HA 0.408 4.963 4.550 0.009 0.000 0.332 456 Y C 0.362 176.300 175.900 0.063 0.000 1.177 456 Y CA 0.285 58.409 58.100 0.040 0.000 1.422 456 Y CB 0.433 38.907 38.460 0.023 0.000 1.271 456 Y HN -0.096 nan 8.280 nan 0.000 0.550 457 R N 5.793 125.764 120.500 -0.881 0.000 2.774 457 R HA 0.338 4.684 4.340 0.009 0.000 0.272 457 R C -0.825 174.944 176.300 -0.885 0.000 1.000 457 R CA -1.207 54.501 56.100 -0.653 0.000 0.906 457 R CB 1.707 31.916 30.300 -0.151 0.000 1.227 457 R HN 0.849 nan 8.270 nan 0.000 0.468 458 M N 1.859 121.049 119.600 -0.683 0.000 2.252 458 M HA -0.023 4.462 4.480 0.009 0.000 0.329 458 M C 0.989 177.327 176.300 0.062 0.000 1.101 458 M CA 0.742 55.784 55.300 -0.429 0.000 1.117 458 M CB 0.187 32.246 32.600 -0.902 0.000 1.563 458 M HN 0.461 nan 8.290 nan 0.000 0.445 459 E N 2.199 122.479 120.200 0.133 0.000 2.374 459 E HA 0.215 4.570 4.350 0.009 0.000 0.260 459 E C -0.340 176.302 176.600 0.070 0.000 1.101 459 E CA -0.902 55.569 56.400 0.120 0.000 0.907 459 E CB 0.606 30.351 29.700 0.076 0.000 1.014 459 E HN 0.553 nan 8.360 nan 0.000 0.427 460 R N 2.394 122.553 120.500 -0.570 0.000 2.458 460 R HA 0.135 4.480 4.340 0.009 0.000 0.303 460 R C -2.194 173.947 176.300 -0.266 0.000 1.013 460 R CA -0.987 54.602 56.100 -0.851 0.000 1.026 460 R CB 0.080 29.636 30.300 -1.241 0.000 0.948 460 R HN 0.384 nan 8.270 nan 0.000 0.417 461 P HA -0.008 nan 4.420 nan 0.000 0.269 461 P C -1.105 176.104 177.300 -0.151 0.000 1.215 461 P CA -0.270 62.717 63.100 -0.188 0.000 0.780 461 P CB 0.642 32.107 31.700 -0.392 0.000 0.898 462 E N 1.600 121.734 120.200 -0.111 0.000 2.480 462 E HA 0.234 4.589 4.350 0.009 0.000 0.258 462 E C 1.327 177.885 176.600 -0.069 0.000 0.984 462 E CA 1.657 58.011 56.400 -0.078 0.000 0.930 462 E CB -0.854 28.814 29.700 -0.053 0.000 0.936 462 E HN 0.706 nan 8.360 nan 0.000 0.466 463 G N 3.141 111.908 108.800 -0.056 0.000 2.195 463 G HA2 -0.308 3.657 3.960 0.009 0.000 0.246 463 G HA3 -0.308 3.657 3.960 0.009 0.000 0.246 463 G C 0.428 175.306 174.900 -0.036 0.000 0.984 463 G CA -0.065 45.015 45.100 -0.033 0.000 0.633 463 G HN 0.824 nan 8.290 nan 0.000 0.525 464 C N 3.327 122.589 119.300 -0.063 0.000 2.576 464 C HA 0.608 5.074 4.460 0.009 0.000 0.401 464 C C -1.225 173.755 174.990 -0.017 0.000 1.314 464 C CA -1.716 57.275 59.018 -0.045 0.000 1.855 464 C CB -0.024 27.679 27.740 -0.061 0.000 2.537 464 C HN 0.376 nan 8.230 nan 0.000 0.578 465 P HA 0.067 nan 4.420 nan 0.000 0.266 465 P C 0.707 178.022 177.300 0.025 0.000 1.195 465 P CA 0.416 63.520 63.100 0.007 0.000 0.768 465 P CB 0.396 32.100 31.700 0.007 0.000 0.838 466 E N 2.130 122.341 120.200 0.018 0.000 2.097 466 E HA -0.282 4.073 4.350 0.009 0.000 0.196 466 E C 1.650 178.272 176.600 0.037 0.000 1.000 466 E CA 1.275 57.702 56.400 0.045 0.000 0.804 466 E CB 0.064 29.775 29.700 0.019 0.000 0.740 466 E HN 0.306 nan 8.360 nan 0.000 0.454 467 K N 0.369 120.759 120.400 -0.017 0.000 2.103 467 K HA -0.080 4.245 4.320 0.009 0.000 0.204 467 K C 2.090 178.622 176.600 -0.114 0.000 1.052 467 K CA 0.579 56.822 56.287 -0.074 0.000 0.945 467 K CB -0.151 32.288 32.500 -0.101 0.000 0.722 467 K HN 0.053 nan 8.250 nan 0.000 0.443 468 V N 0.681 120.549 119.914 -0.077 0.000 2.295 468 V HA -0.260 3.865 4.120 0.009 0.000 0.246 468 V C 2.218 178.303 176.094 -0.016 0.000 1.049 468 V CA 1.784 64.053 62.300 -0.051 0.000 1.024 468 V CB -0.653 31.209 31.823 0.066 0.000 0.648 468 V HN 0.264 nan 8.190 nan 0.000 0.447 469 Y N 1.169 121.415 120.300 -0.091 0.000 2.224 469 Y HA -0.215 4.341 4.550 0.009 0.000 0.289 469 Y C 2.510 178.318 175.900 -0.152 0.000 1.146 469 Y CA 1.864 59.900 58.100 -0.107 0.000 1.182 469 Y CB -0.251 38.175 38.460 -0.057 0.000 0.983 469 Y HN 0.383 nan 8.280 nan 0.000 0.524 470 E N -0.157 119.929 120.200 -0.189 0.000 2.118 470 E HA -0.231 4.124 4.350 0.009 0.000 0.195 470 E C 2.226 178.642 176.600 -0.308 0.000 0.992 470 E CA 1.454 57.702 56.400 -0.253 0.000 0.804 470 E CB -0.313 29.308 29.700 -0.131 0.000 0.741 470 E HN 0.481 nan 8.360 nan 0.000 0.458 471 L N 0.207 121.272 121.223 -0.264 0.000 2.093 471 L HA -0.169 4.176 4.340 0.009 0.000 0.208 471 L C 2.522 179.173 176.870 -0.366 0.000 1.085 471 L CA 0.800 55.499 54.840 -0.235 0.000 0.755 471 L CB -0.214 41.756 42.059 -0.149 0.000 0.904 471 L HN 0.242 nan 8.230 nan 0.000 0.435 472 M N -1.026 118.257 119.600 -0.529 0.000 2.080 472 M HA -0.211 4.274 4.480 0.009 0.000 0.260 472 M C 2.353 177.855 176.300 -1.331 0.000 1.068 472 M CA 1.600 56.275 55.300 -1.042 0.000 1.109 472 M CB -0.406 31.532 32.600 -1.105 0.000 1.342 472 M HN 0.163 nan 8.290 nan 0.000 0.405 473 R N 0.117 120.068 120.500 -0.915 0.000 2.115 473 R HA 0.049 4.394 4.340 0.009 0.000 0.226 473 R C 2.230 178.309 176.300 -0.368 0.000 1.100 473 R CA 1.397 57.142 56.100 -0.591 0.000 0.980 473 R CB -1.083 28.925 30.300 -0.486 0.000 0.875 473 R HN 0.407 nan 8.270 nan 0.000 0.445 474 A N 0.568 123.182 122.820 -0.344 0.000 1.902 474 A HA -0.163 4.162 4.320 0.009 0.000 0.217 474 A C 2.491 179.952 177.584 -0.205 0.000 1.181 474 A CA 1.515 53.426 52.037 -0.208 0.000 0.623 474 A CB -0.857 18.039 19.000 -0.173 0.000 0.818 474 A HN 0.384 nan 8.150 nan 0.000 0.443 475 C N -2.293 116.796 119.300 -0.351 0.000 2.419 475 C HA -0.095 4.370 4.460 0.009 0.000 0.281 475 C C 1.411 176.259 174.990 -0.237 0.000 1.336 475 C CA -0.019 58.820 59.018 -0.298 0.000 1.770 475 C CB -1.425 26.073 27.740 -0.402 0.000 1.929 475 C HN 0.810 nan 8.230 nan 0.000 0.509 476 W N 0.496 121.535 121.300 -0.435 0.000 3.194 476 W HA 0.315 4.981 4.660 0.009 0.000 0.408 476 W C 0.448 176.881 176.519 -0.144 0.000 1.072 476 W CA -0.746 56.123 57.345 -0.793 0.000 1.953 476 W CB -1.138 27.729 29.460 -0.989 0.000 1.091 476 W HN 0.330 nan 8.180 nan 0.000 0.699 477 Q N 0.422 120.339 119.800 0.194 0.000 2.315 477 Q HA -0.135 4.211 4.340 0.009 0.000 0.289 477 Q C 1.450 177.717 176.000 0.445 0.000 1.044 477 Q CA 0.316 56.278 55.803 0.264 0.000 0.920 477 Q CB 0.910 29.740 28.738 0.153 0.000 1.214 477 Q HN 0.380 nan 8.270 nan 0.000 0.392 478 W N 4.342 125.789 121.300 0.244 0.000 2.355 478 W HA -0.168 4.497 4.660 0.008 0.000 0.309 478 W C 0.109 176.710 176.519 0.137 0.000 1.206 478 W CA 0.860 58.329 57.345 0.206 0.000 1.284 478 W CB 0.273 29.794 29.460 0.103 0.000 1.145 478 W HN 0.672 nan 8.180 nan 0.000 0.502 479 N N 0.486 119.349 118.700 0.271 0.000 2.458 479 N HA 0.068 4.814 4.740 0.009 0.000 0.270 479 N C -1.807 173.748 175.510 0.075 0.000 1.102 479 N CA -0.942 52.184 53.050 0.126 0.000 0.967 479 N CB 1.751 40.341 38.487 0.172 0.000 1.078 479 N HN -0.276 nan 8.380 nan 0.000 0.471 480 P HA -0.192 nan 4.420 nan 0.000 0.216 480 P C 0.826 178.148 177.300 0.038 0.000 1.153 480 P CA 1.308 64.423 63.100 0.025 0.000 0.858 480 P CB 0.097 31.790 31.700 -0.013 0.000 0.789 481 S N -1.724 113.997 115.700 0.035 0.000 2.481 481 S HA -0.089 4.386 4.470 0.009 0.000 0.231 481 S C 1.404 176.023 174.600 0.030 0.000 0.996 481 S CA 0.929 59.146 58.200 0.029 0.000 0.942 481 S CB -0.975 62.242 63.200 0.028 0.000 0.768 481 S HN 0.082 nan 8.310 nan 0.000 0.520 482 D N 1.638 122.067 120.400 0.048 0.000 2.347 482 D HA 0.098 4.743 4.640 0.009 0.000 0.215 482 D C 0.638 176.953 176.300 0.026 0.000 0.976 482 D CA 0.372 54.399 54.000 0.044 0.000 0.884 482 D CB -0.015 40.829 40.800 0.073 0.000 0.915 482 D HN 0.501 nan 8.370 nan 0.000 0.526 483 R N 1.408 121.923 120.500 0.026 0.000 2.490 483 R HA 0.276 4.622 4.340 0.009 0.000 0.278 483 R C -2.157 174.110 176.300 -0.054 0.000 1.069 483 R CA -1.380 54.715 56.100 -0.008 0.000 1.080 483 R CB 0.360 30.670 30.300 0.017 0.000 1.030 483 R HN 0.001 nan 8.270 nan 0.000 0.491 484 P HA -0.019 nan 4.420 nan 0.000 0.272 484 P C -0.519 176.684 177.300 -0.162 0.000 1.230 484 P CA -0.313 62.724 63.100 -0.105 0.000 0.788 484 P CB 0.795 32.431 31.700 -0.106 0.000 0.949 485 S N 0.424 116.057 115.700 -0.112 0.000 2.614 485 S HA 0.205 4.680 4.470 0.009 0.000 0.265 485 S C 0.998 175.510 174.600 -0.147 0.000 1.303 485 S CA -0.318 57.816 58.200 -0.110 0.000 1.000 485 S CB -0.152 63.043 63.200 -0.009 0.000 0.935 485 S HN 0.311 nan 8.310 nan 0.000 0.551 486 F N 0.560 120.486 119.950 -0.039 0.000 2.407 486 F HA 0.070 4.601 4.527 0.007 0.000 0.299 486 F C 2.675 178.465 175.800 -0.017 0.000 1.097 486 F CA 0.819 58.765 58.000 -0.089 0.000 1.422 486 F CB -0.537 38.388 39.000 -0.125 0.000 1.067 486 F HN 0.780 nan 8.300 nan 0.000 0.539 487 A N 0.285 123.208 122.820 0.172 0.000 1.902 487 A HA -0.216 4.109 4.320 0.009 0.000 0.217 487 A C 2.055 179.718 177.584 0.130 0.000 1.181 487 A CA 1.913 54.036 52.037 0.144 0.000 0.623 487 A CB -0.637 18.422 19.000 0.098 0.000 0.818 487 A HN 0.408 nan 8.150 nan 0.000 0.443 488 E N -0.340 119.902 120.200 0.071 0.000 2.047 488 E HA -0.098 4.257 4.350 0.009 0.000 0.191 488 E C 1.925 178.556 176.600 0.052 0.000 0.987 488 E CA 1.094 57.518 56.400 0.039 0.000 0.799 488 E CB -0.282 29.416 29.700 -0.003 0.000 0.752 488 E HN 0.672 nan 8.360 nan 0.000 0.449 489 I N 0.791 121.397 120.570 0.059 0.000 2.163 489 I HA -0.321 3.854 4.170 0.009 0.000 0.243 489 I C 2.635 178.903 176.117 0.252 0.000 1.085 489 I CA 1.637 63.014 61.300 0.128 0.000 1.347 489 I CB -0.349 37.678 38.000 0.044 0.000 1.044 489 I HN 0.198 nan 8.210 nan 0.000 0.408 490 H N 0.843 120.001 119.070 0.146 0.000 2.353 490 H HA -0.252 4.308 4.556 0.007 0.000 0.300 490 H C 2.177 177.607 175.328 0.171 0.000 1.090 490 H CA 2.231 58.376 56.048 0.161 0.000 1.327 490 H CB -0.118 29.702 29.762 0.096 0.000 1.383 490 H HN 0.274 nan 8.280 nan 0.000 0.508 491 Q N 0.607 120.420 119.800 0.021 0.000 2.096 491 Q HA -0.116 4.229 4.340 0.009 0.000 0.204 491 Q C 2.381 178.343 176.000 -0.062 0.000 0.982 491 Q CA 2.182 57.959 55.803 -0.043 0.000 0.850 491 Q CB -0.779 27.984 28.738 0.041 0.000 0.901 491 Q HN 0.543 nan 8.270 nan 0.000 0.422 492 A N -0.550 122.243 122.820 -0.045 0.000 1.908 492 A HA -0.127 4.198 4.320 0.009 0.000 0.218 492 A C 1.896 179.393 177.584 -0.144 0.000 1.181 492 A CA 1.505 53.471 52.037 -0.118 0.000 0.627 492 A CB -0.930 17.954 19.000 -0.193 0.000 0.818 492 A HN 0.504 nan 8.150 nan 0.000 0.445 493 F N -0.325 119.605 119.950 -0.033 0.000 2.259 493 F HA -0.017 4.515 4.527 0.008 0.000 0.298 493 F C 2.280 178.091 175.800 0.018 0.000 1.088 493 F CA 1.445 59.452 58.000 0.011 0.000 1.358 493 F CB -0.279 38.750 39.000 0.048 0.000 1.040 493 F HN 0.372 nan 8.300 nan 0.000 0.505 494 E N 0.043 120.268 120.200 0.042 0.000 2.058 494 E HA -0.186 4.169 4.350 0.009 0.000 0.194 494 E C 2.037 178.721 176.600 0.139 0.000 0.997 494 E CA 2.225 58.652 56.400 0.046 0.000 0.801 494 E CB -0.412 29.175 29.700 -0.188 0.000 0.746 494 E HN 0.219 nan 8.360 nan 0.000 0.450 495 T N 0.227 114.811 114.554 0.050 0.000 2.737 495 T HA -0.106 4.249 4.350 0.009 0.000 0.265 495 T C 1.847 176.568 174.700 0.036 0.000 1.038 495 T CA 1.577 63.693 62.100 0.027 0.000 1.144 495 T CB -0.203 68.657 68.868 -0.014 0.000 0.866 495 T HN 0.190 nan 8.240 nan 0.000 0.434 496 M N 0.033 119.661 119.600 0.048 0.000 2.175 496 M HA 0.039 4.524 4.480 0.009 0.000 0.264 496 M C 2.053 178.433 176.300 0.134 0.000 1.063 496 M CA 1.478 56.810 55.300 0.054 0.000 1.119 496 M CB -0.418 32.190 32.600 0.013 0.000 1.377 496 M HN 0.273 nan 8.290 nan 0.000 0.415 497 F N 1.225 121.224 119.950 0.081 0.000 2.069 497 F HA -0.308 4.223 4.527 0.008 0.000 0.298 497 F C 2.549 178.382 175.800 0.054 0.000 1.113 497 F CA 1.439 59.498 58.000 0.100 0.000 1.214 497 F CB -0.094 38.997 39.000 0.152 0.000 0.978 497 F HN 0.085 nan 8.300 nan 0.000 0.474 498 Q N 0.936 120.613 119.800 -0.204 0.000 2.096 498 Q HA -0.221 4.124 4.340 0.009 0.000 0.204 498 Q C 2.086 177.942 176.000 -0.240 0.000 0.982 498 Q CA 2.099 57.707 55.803 -0.326 0.000 0.850 498 Q CB -0.674 28.003 28.738 -0.102 0.000 0.901 498 Q HN 0.638 nan 8.270 nan 0.000 0.422 499 E N 0.324 120.449 120.200 -0.125 0.000 2.051 499 E HA -0.147 4.209 4.350 0.009 0.000 0.192 499 E C 2.043 178.581 176.600 -0.105 0.000 0.991 499 E CA 1.324 57.669 56.400 -0.091 0.000 0.799 499 E CB -0.186 29.485 29.700 -0.049 0.000 0.748 499 E HN 0.205 nan 8.360 nan 0.000 0.449 500 S N 0.404 116.046 115.700 -0.096 0.000 2.399 500 S HA -0.147 4.328 4.470 0.009 0.000 0.231 500 S C 2.125 176.648 174.600 -0.128 0.000 1.022 500 S CA 1.463 59.620 58.200 -0.071 0.000 0.983 500 S CB -0.108 63.096 63.200 0.007 0.000 0.803 500 S HN 0.092 nan 8.310 nan 0.000 0.480 501 S N 1.394 116.928 115.700 -0.278 0.000 2.368 501 S HA 0.000 4.475 4.470 0.009 0.000 0.225 501 S C 1.707 176.203 174.600 -0.175 0.000 1.030 501 S CA 1.415 59.434 58.200 -0.302 0.000 0.999 501 S CB -0.483 62.384 63.200 -0.554 0.000 0.844 501 S HN 0.559 nan 8.310 nan 0.000 0.459 502 I N 1.460 121.936 120.570 -0.157 0.000 2.118 502 I HA -0.241 3.935 4.170 0.009 0.000 0.241 502 I C 2.402 178.477 176.117 -0.070 0.000 1.070 502 I CA 1.269 62.509 61.300 -0.100 0.000 1.327 502 I CB -0.536 37.413 38.000 -0.085 0.000 1.034 502 I HN 0.241 nan 8.210 nan 0.000 0.405 503 S N -0.112 115.551 115.700 -0.062 0.000 2.402 503 S HA -0.229 4.246 4.470 0.009 0.000 0.229 503 S C 1.596 176.175 174.600 -0.035 0.000 1.021 503 S CA 1.659 59.834 58.200 -0.040 0.000 0.974 503 S CB -0.372 62.809 63.200 -0.032 0.000 0.800 503 S HN 0.499 nan 8.310 nan 0.000 0.484 504 D N 1.079 121.454 120.400 -0.042 0.000 2.097 504 D HA -0.111 4.534 4.640 0.009 0.000 0.197 504 D C 2.048 178.332 176.300 -0.027 0.000 0.984 504 D CA 0.996 54.979 54.000 -0.028 0.000 0.826 504 D CB 0.013 40.797 40.800 -0.027 0.000 0.973 504 D HN 0.120 nan 8.370 nan 0.000 0.460 505 E N 0.040 120.215 120.200 -0.042 0.000 2.085 505 E HA -0.125 4.230 4.350 0.009 0.000 0.194 505 E C 2.446 179.032 176.600 -0.024 0.000 0.994 505 E CA 0.619 56.999 56.400 -0.033 0.000 0.801 505 E CB -0.420 29.253 29.700 -0.046 0.000 0.743 505 E HN 0.270 nan 8.360 nan 0.000 0.453 506 V N 1.884 121.782 119.914 -0.026 0.000 2.343 506 V HA -0.194 3.931 4.120 0.009 0.000 0.247 506 V C 2.279 178.365 176.094 -0.014 0.000 1.051 506 V CA 1.558 63.847 62.300 -0.019 0.000 1.036 506 V CB -0.386 31.425 31.823 -0.021 0.000 0.654 506 V HN 0.155 nan 8.190 nan 0.000 0.451 507 E N 0.111 120.303 120.200 -0.013 0.000 2.204 507 E HA -0.214 4.141 4.350 0.009 0.000 0.194 507 E C 2.200 178.798 176.600 -0.004 0.000 0.989 507 E CA 1.028 57.423 56.400 -0.008 0.000 0.824 507 E CB -0.118 29.578 29.700 -0.007 0.000 0.756 507 E HN 0.612 nan 8.360 nan 0.000 0.477 508 K N 0.762 121.160 120.400 -0.004 0.000 2.025 508 K HA -0.128 4.197 4.320 0.009 0.000 0.207 508 K C 1.886 178.487 176.600 0.000 0.000 1.049 508 K CA 0.981 57.269 56.287 0.001 0.000 0.933 508 K CB 0.193 32.694 32.500 0.003 0.000 0.714 508 K HN -0.104 nan 8.250 nan 0.000 0.438 509 E N 0.897 121.095 120.200 -0.003 0.000 2.106 509 E HA -0.060 4.295 4.350 0.009 0.000 0.192 509 E C 0.595 177.193 176.600 -0.003 0.000 0.984 509 E CA 0.468 56.866 56.400 -0.003 0.000 0.806 509 E CB -0.107 29.590 29.700 -0.006 0.000 0.750 509 E HN 0.326 nan 8.360 nan 0.000 0.458 510 L N 0.069 121.290 121.223 -0.004 0.000 2.456 510 L HA 0.119 4.464 4.340 0.009 0.000 0.272 510 L C 1.576 178.445 176.870 -0.001 0.000 1.189 510 L CA 0.689 55.527 54.840 -0.003 0.000 0.846 510 L CB 0.366 42.422 42.059 -0.005 0.000 1.111 510 L HN 0.312 nan 8.230 nan 0.000 0.475 511 G N 2.078 110.877 108.800 -0.001 0.000 2.317 511 G HA2 -0.342 3.623 3.960 0.009 0.000 0.227 511 G HA3 -0.342 3.623 3.960 0.009 0.000 0.227 511 G C 1.006 175.907 174.900 0.003 0.000 1.042 511 G CA 0.488 45.589 45.100 0.001 0.000 0.623 511 G HN 0.669 nan 8.290 nan 0.000 0.509 512 K N 1.636 122.038 120.400 0.003 0.000 2.262 512 K HA 0.145 4.470 4.320 0.009 0.000 0.200 512 K C 1.672 178.274 176.600 0.002 0.000 1.049 512 K CA 1.069 57.358 56.287 0.004 0.000 0.979 512 K CB -0.158 32.344 32.500 0.004 0.000 0.773 512 K HN 0.563 nan 8.250 nan 0.000 0.474 513 R N 0.259 120.760 120.500 0.001 0.000 4.496 513 R HA 0.356 4.701 4.340 0.009 0.000 0.211 513 R C 0.274 176.575 176.300 0.000 0.000 1.738 513 R CA -0.283 55.818 56.100 0.000 0.000 1.528 513 R CB 0.238 30.538 30.300 -0.001 0.000 1.414 513 R HN 0.110 nan 8.270 nan 0.000 0.812 514 G N 0.000 108.801 108.800 0.001 0.000 5.446 514 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 514 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 514 G CA 0.000 45.100 45.100 0.001 0.000 0.502 514 G HN 0.000 nan 8.290 nan 0.000 0.925