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 2zyb_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DNEXTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA T 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 231 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.476 176.600 -0.206 0.000 0.988 231 K CA 0.000 56.219 56.287 -0.114 0.000 0.838 231 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 232 P HA 0.097 nan 4.420 nan 0.000 0.272 232 P C 0.870 177.734 177.300 -0.727 0.000 1.240 232 P CA -0.448 62.196 63.100 -0.759 0.000 0.791 232 P CB 0.243 31.034 31.700 -1.514 0.000 0.978 233 W N 1.370 122.355 121.300 -0.526 0.000 2.467 233 W HA -0.086 4.573 4.660 -0.002 0.000 0.275 233 W C 1.084 177.550 176.519 -0.088 0.000 1.239 233 W CA 0.484 57.714 57.345 -0.191 0.000 1.266 233 W CB -1.368 28.076 29.460 -0.027 0.000 1.112 233 W HN 0.484 nan 8.180 nan 0.000 0.576 234 W N 1.856 122.543 121.300 -1.021 0.000 3.077 234 W HA 0.283 4.943 4.660 -0.001 0.000 0.245 234 W C 1.225 177.569 176.519 -0.293 0.000 1.316 234 W CA 0.911 57.760 57.345 -0.827 0.000 1.537 234 W CB -1.046 27.689 29.460 -1.209 0.000 1.131 234 W HN -0.056 nan 8.180 nan 0.000 0.695 235 E N -0.210 119.696 120.200 -0.490 0.000 2.453 235 E HA -0.051 4.298 4.350 -0.002 0.000 0.211 235 E C -0.038 176.498 176.600 -0.107 0.000 0.897 235 E CA -0.202 56.059 56.400 -0.233 0.000 1.063 235 E CB -0.018 29.497 29.700 -0.309 0.000 1.080 235 E HN -0.105 nan 8.360 nan 0.000 0.512 236 D N 2.539 122.896 120.400 -0.071 0.000 2.479 236 D HA -0.097 4.542 4.640 -0.002 0.000 0.257 236 D C 1.133 177.469 176.300 0.060 0.000 1.230 236 D CA 0.272 54.307 54.000 0.058 0.000 0.912 236 D CB 0.660 41.554 40.800 0.156 0.000 1.130 236 D HN 0.153 nan 8.370 nan 0.000 0.515 237 E N 3.378 123.563 120.200 -0.025 0.000 2.396 237 E HA -0.207 4.142 4.350 -0.002 0.000 0.200 237 E C 1.322 177.760 176.600 -0.271 0.000 1.023 237 E CA 0.716 57.004 56.400 -0.186 0.000 0.857 237 E CB -0.148 29.341 29.700 -0.352 0.000 0.775 237 E HN 0.657 nan 8.360 nan 0.000 0.525 238 W N 1.617 122.939 121.300 0.037 0.000 2.812 238 W HA 0.184 4.844 4.660 -0.001 0.000 0.263 238 W C 0.535 177.103 176.519 0.081 0.000 1.284 238 W CA -0.309 57.064 57.345 0.047 0.000 1.430 238 W CB 0.159 29.640 29.460 0.035 0.000 1.088 238 W HN 0.063 nan 8.180 nan 0.000 0.623 239 E N 1.449 121.817 120.200 0.281 0.000 2.344 239 E HA 0.203 4.552 4.350 -0.002 0.000 0.270 239 E C -0.382 176.351 176.600 0.221 0.000 1.021 239 E CA 0.130 56.684 56.400 0.257 0.000 0.887 239 E CB 0.938 30.823 29.700 0.309 0.000 0.997 239 E HN -0.124 nan 8.360 nan 0.000 0.429 240 V N 2.153 122.198 119.914 0.218 0.000 2.823 240 V HA 0.708 4.827 4.120 -0.002 0.000 0.312 240 V C -2.517 173.683 176.094 0.176 0.000 1.072 240 V CA -2.658 59.777 62.300 0.226 0.000 0.937 240 V CB 1.506 33.523 31.823 0.324 0.000 1.013 240 V HN 0.611 nan 8.190 nan 0.000 0.430 241 P HA 0.290 nan 4.420 nan 0.000 0.268 241 P C 0.460 177.813 177.300 0.088 0.000 1.205 241 P CA -0.178 62.977 63.100 0.091 0.000 0.771 241 P CB 0.623 32.370 31.700 0.079 0.000 0.858 242 R N 2.033 122.558 120.500 0.041 0.000 2.148 242 R HA -0.169 4.170 4.340 -0.002 0.000 0.227 242 R C 1.157 177.499 176.300 0.070 0.000 1.103 242 R CA 1.408 57.544 56.100 0.060 0.000 0.983 242 R CB -0.034 30.252 30.300 -0.023 0.000 0.874 242 R HN 0.422 nan 8.270 nan 0.000 0.451 243 E N -0.323 119.895 120.200 0.030 0.000 2.097 243 E HA -0.191 4.158 4.350 -0.002 0.000 0.196 243 E C 1.811 178.404 176.600 -0.012 0.000 1.000 243 E CA 2.176 58.579 56.400 0.005 0.000 0.804 243 E CB -0.456 29.239 29.700 -0.008 0.000 0.740 243 E HN 0.508 nan 8.360 nan 0.000 0.454 244 T N -1.597 112.947 114.554 -0.017 0.000 3.077 244 T HA -0.046 4.303 4.350 -0.002 0.000 0.269 244 T C 0.661 175.292 174.700 -0.115 0.000 1.146 244 T CA 0.485 62.487 62.100 -0.163 0.000 1.091 244 T CB -0.306 68.413 68.868 -0.249 0.000 0.892 244 T HN -0.051 nan 8.240 nan 0.000 0.533 245 L N 0.066 121.315 121.223 0.043 0.000 2.322 245 L HA 0.638 4.977 4.340 -0.002 0.000 0.269 245 L C 0.003 176.906 176.870 0.055 0.000 1.012 245 L CA -1.146 53.755 54.840 0.101 0.000 0.815 245 L CB 1.948 44.115 42.059 0.181 0.000 1.295 245 L HN -0.099 nan 8.230 nan 0.000 0.438 246 K N 2.483 122.917 120.400 0.058 0.000 2.790 246 K HA 0.287 4.606 4.320 -0.002 0.000 0.253 246 K C -1.660 174.954 176.600 0.023 0.000 1.082 246 K CA -0.700 55.610 56.287 0.038 0.000 1.067 246 K CB 0.941 33.487 32.500 0.077 0.000 1.284 246 K HN 0.329 nan 8.250 nan 0.000 0.529 247 L N 3.926 125.096 121.223 -0.087 0.000 2.615 247 L HA -0.001 4.338 4.340 -0.002 0.000 0.271 247 L C 1.024 177.961 176.870 0.111 0.000 1.183 247 L CA 0.544 55.317 54.840 -0.112 0.000 0.933 247 L CB 0.791 42.452 42.059 -0.664 0.000 1.199 247 L HN 0.438 nan 8.230 nan 0.000 0.487 248 V N 1.706 121.794 119.914 0.289 0.000 2.854 248 V HA 0.192 4.311 4.120 -0.002 0.000 0.236 248 V C 0.566 176.854 176.094 0.324 0.000 1.157 248 V CA 0.204 62.658 62.300 0.257 0.000 1.187 248 V CB 0.240 32.141 31.823 0.129 0.000 0.949 248 V HN 0.783 nan 8.190 nan 0.000 0.488 249 E N 0.836 121.162 120.200 0.210 0.000 2.244 249 E HA 0.301 4.650 4.350 -0.002 0.000 0.260 249 E C -0.545 175.782 176.600 -0.455 0.000 0.884 249 E CA -0.636 55.715 56.400 -0.082 0.000 0.777 249 E CB 1.350 31.009 29.700 -0.070 0.000 1.197 249 E HN 0.134 nan 8.360 nan 0.000 0.416 250 R N 4.923 124.739 120.500 -1.141 0.000 2.421 250 R HA 0.105 4.444 4.340 -0.002 0.000 0.305 250 R C 0.751 176.675 176.300 -0.628 0.000 1.039 250 R CA 0.211 55.426 56.100 -1.474 0.000 1.003 250 R CB 0.512 29.944 30.300 -1.447 0.000 0.959 250 R HN 0.698 nan 8.270 nan 0.000 0.427 251 L N 2.492 123.450 121.223 -0.442 0.000 2.354 251 L HA 0.255 4.594 4.340 -0.002 0.000 0.212 251 L C 1.167 177.934 176.870 -0.172 0.000 1.091 251 L CA 0.374 55.090 54.840 -0.208 0.000 0.828 251 L CB 0.294 42.294 42.059 -0.098 0.000 0.973 251 L HN 0.755 nan 8.230 nan 0.000 0.461 252 G N -0.598 108.080 108.800 -0.203 0.000 2.547 252 G HA2 0.647 4.606 3.960 -0.002 0.000 0.291 252 G HA3 0.647 4.606 3.960 -0.002 0.000 0.291 252 G C -2.165 172.683 174.900 -0.087 0.000 1.471 252 G CA 0.102 45.131 45.100 -0.119 0.000 0.798 252 G HN 0.016 nan 8.290 nan 0.000 0.504 253 A N -0.800 121.991 122.820 -0.047 0.000 2.488 253 A HA 1.023 5.342 4.320 -0.002 0.000 0.298 253 A C 0.176 177.750 177.584 -0.017 0.000 1.044 253 A CA 0.353 52.381 52.037 -0.015 0.000 0.693 253 A CB 1.759 20.749 19.000 -0.017 0.000 1.272 253 A HN 2.267 nan 8.150 nan 0.000 0.402 254 G N -0.743 108.047 108.800 -0.017 0.000 2.871 254 G HA2 0.419 4.378 3.960 -0.002 0.000 0.282 254 G HA3 0.419 4.378 3.960 -0.002 0.000 0.282 254 G C 0.298 175.106 174.900 -0.153 0.000 1.212 254 G CA 0.128 45.189 45.100 -0.064 0.000 0.812 254 G HN 0.620 nan 8.290 nan 0.000 0.547 255 Q N -1.253 118.350 119.800 -0.329 0.000 2.170 255 Q HA -0.014 4.325 4.340 -0.002 0.000 0.203 255 Q C 1.694 177.275 176.000 -0.700 0.000 0.976 255 Q CA 1.482 56.916 55.803 -0.616 0.000 0.858 255 Q CB -0.129 28.000 28.738 -1.015 0.000 0.907 255 Q HN 0.432 nan 8.270 nan 0.000 0.433 256 F N -1.256 118.709 119.950 0.026 0.000 2.727 256 F HA 0.311 4.837 4.527 -0.002 0.000 0.302 256 F C 1.147 176.949 175.800 0.004 0.000 1.097 256 F CA 0.587 58.603 58.000 0.027 0.000 1.330 256 F CB 0.804 39.848 39.000 0.073 0.000 1.084 256 F HN 0.096 nan 8.300 nan 0.000 0.578 257 G N -0.133 108.712 108.800 0.076 0.000 2.247 257 G HA2 0.075 4.034 3.960 -0.002 0.000 0.229 257 G HA3 0.075 4.034 3.960 -0.002 0.000 0.229 257 G C -1.247 173.721 174.900 0.114 0.000 1.345 257 G CA -0.986 44.161 45.100 0.078 0.000 1.100 257 G HN 0.020 nan 8.290 nan 0.000 0.473 258 E N -1.196 119.108 120.200 0.172 0.000 2.367 258 E HA 0.594 4.943 4.350 -0.002 0.000 0.273 258 E C -1.275 175.469 176.600 0.241 0.000 0.903 258 E CA -0.893 55.629 56.400 0.202 0.000 0.764 258 E CB 3.067 32.985 29.700 0.364 0.000 1.252 258 E HN 0.441 nan 8.360 nan 0.000 0.446 259 V N 1.514 121.503 119.914 0.125 0.000 2.495 259 V HA 0.442 4.561 4.120 -0.002 0.000 0.298 259 V C -1.249 174.848 176.094 0.004 0.000 1.031 259 V CA -0.750 61.628 62.300 0.130 0.000 0.871 259 V CB 0.877 32.738 31.823 0.063 0.000 0.988 259 V HN 0.595 nan 8.190 nan 0.000 0.432 260 W N 3.886 125.169 121.300 -0.029 0.000 2.785 260 W HA 0.641 5.300 4.660 -0.002 0.000 0.333 260 W C -0.046 176.440 176.519 -0.056 0.000 1.062 260 W CA -0.792 56.522 57.345 -0.053 0.000 1.233 260 W CB 1.838 31.237 29.460 -0.102 0.000 1.413 260 W HN 0.339 nan 8.180 nan 0.000 0.489 261 M N 3.098 122.757 119.600 0.098 0.000 2.233 261 M HA 0.604 5.083 4.480 -0.002 0.000 0.350 261 M C 0.120 176.339 176.300 -0.135 0.000 1.176 261 M CA 0.913 56.129 55.300 -0.141 0.000 1.150 261 M CB 0.390 32.782 32.600 -0.347 0.000 1.530 261 M HN 0.719 nan 8.290 nan 0.000 0.459 262 G N 3.472 112.089 108.800 -0.304 0.000 2.677 262 G HA2 0.552 4.511 3.960 -0.002 0.000 0.283 262 G HA3 0.552 4.511 3.960 -0.002 0.000 0.283 262 G C -2.296 172.315 174.900 -0.482 0.000 1.221 262 G CA -0.403 44.532 45.100 -0.275 0.000 0.851 262 G HN 0.598 nan 8.290 nan 0.000 0.504 263 Y N -1.066 119.252 120.300 0.030 0.000 2.492 263 Y HA 0.583 5.133 4.550 -0.001 0.000 0.346 263 Y C -1.204 174.768 175.900 0.121 0.000 0.997 263 Y CA -0.778 57.360 58.100 0.063 0.000 1.025 263 Y CB 2.490 40.952 38.460 0.004 0.000 1.263 263 Y HN 0.645 nan 8.280 nan 0.000 0.454 264 Y N 3.019 123.464 120.300 0.242 0.000 2.331 264 Y HA 0.329 4.878 4.550 -0.002 0.000 0.338 264 Y C 0.247 176.233 175.900 0.144 0.000 0.992 264 Y CA -1.092 57.114 58.100 0.176 0.000 1.121 264 Y CB 0.766 39.342 38.460 0.193 0.000 1.184 264 Y HN 0.841 nan 8.280 nan 0.000 0.469 265 N N 4.731 123.124 118.700 -0.512 0.000 2.707 265 N HA -0.297 4.442 4.740 -0.002 0.000 0.253 265 N C 0.947 176.382 175.510 -0.124 0.000 0.998 265 N CA 0.578 53.432 53.050 -0.327 0.000 0.751 265 N CB -0.936 37.351 38.487 -0.334 0.000 0.920 265 N HN 1.238 nan 8.380 nan 0.000 0.539 266 G N -0.648 108.068 108.800 -0.141 0.000 2.550 266 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.233 266 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.233 266 G C 0.581 175.221 174.900 -0.433 0.000 1.170 266 G CA 0.720 45.623 45.100 -0.329 0.000 0.693 266 G HN 0.597 nan 8.290 nan 0.000 0.512 267 H N 0.564 119.637 119.070 0.005 0.000 2.545 267 H HA 0.187 4.742 4.556 -0.002 0.000 0.283 267 H C 0.705 176.153 175.328 0.200 0.000 0.997 267 H CA 1.271 57.322 56.048 0.005 0.000 1.269 267 H CB 0.293 30.068 29.762 0.021 0.000 1.451 267 H HN 0.378 nan 8.280 nan 0.000 0.508 268 T N 3.028 117.837 114.554 0.425 0.000 2.729 268 T HA 0.130 4.479 4.350 -0.002 0.000 0.296 268 T C 0.477 175.440 174.700 0.438 0.000 0.928 268 T CA -0.336 62.009 62.100 0.409 0.000 1.045 268 T CB 1.475 70.559 68.868 0.359 0.000 0.902 268 T HN 0.068 nan 8.240 nan 0.000 0.500 269 K N 2.906 123.497 120.400 0.318 0.000 2.451 269 K HA 0.341 4.660 4.320 -0.002 0.000 0.280 269 K C 0.129 176.747 176.600 0.030 0.000 1.020 269 K CA -0.208 56.041 56.287 -0.063 0.000 1.008 269 K CB 0.344 32.757 32.500 -0.146 0.000 0.917 269 K HN 0.529 nan 8.250 nan 0.000 0.478 270 V N -0.789 119.060 119.914 -0.108 0.000 3.160 270 V HA 0.841 4.960 4.120 -0.002 0.000 0.310 270 V C -1.061 175.041 176.094 0.013 0.000 1.181 270 V CA -1.218 61.093 62.300 0.018 0.000 1.047 270 V CB 1.796 33.685 31.823 0.110 0.000 1.068 270 V HN 0.750 nan 8.190 nan 0.000 0.441 271 A N 1.165 124.047 122.820 0.103 0.000 2.330 271 A HA 0.887 5.205 4.320 -0.002 0.000 0.327 271 A C -0.756 176.863 177.584 0.058 0.000 1.155 271 A CA -0.702 51.416 52.037 0.134 0.000 0.803 271 A CB 1.581 20.680 19.000 0.166 0.000 1.208 271 A HN 1.424 nan 8.150 nan 0.000 0.477 272 V N 2.748 122.706 119.914 0.073 0.000 2.407 272 V HA 0.357 4.476 4.120 -0.002 0.000 0.291 272 V C -0.008 176.136 176.094 0.083 0.000 1.018 272 V CA -0.604 61.706 62.300 0.017 0.000 0.842 272 V CB 1.476 33.205 31.823 -0.158 0.000 0.996 272 V HN 0.922 nan 8.190 nan 0.000 0.426 273 K N 3.323 123.811 120.400 0.147 0.000 2.211 273 K HA 0.614 4.933 4.320 -0.002 0.000 0.275 273 K C -0.072 176.771 176.600 0.405 0.000 1.024 273 K CA -0.194 56.260 56.287 0.278 0.000 0.887 273 K CB 1.074 33.763 32.500 0.315 0.000 1.084 273 K HN 0.825 nan 8.250 nan 0.000 0.463 274 S N 3.975 119.859 115.700 0.306 0.000 2.473 274 S HA 0.391 4.860 4.470 -0.002 0.000 0.307 274 S C -0.838 173.752 174.600 -0.017 0.000 1.094 274 S CA -1.111 57.240 58.200 0.252 0.000 1.070 274 S CB 1.370 64.720 63.200 0.250 0.000 1.019 274 S HN 0.508 nan 8.310 nan 0.000 0.480 275 L N 2.484 123.473 121.223 -0.390 0.000 2.290 275 L HA 0.477 4.816 4.340 -0.002 0.000 0.284 275 L C 0.177 176.914 176.870 -0.221 0.000 1.078 275 L CA -0.294 54.177 54.840 -0.616 0.000 0.815 275 L CB 0.676 42.042 42.059 -1.155 0.000 1.162 275 L HN 0.872 nan 8.230 nan 0.000 0.435 276 K N 3.988 124.321 120.400 -0.111 0.000 2.378 276 K HA 0.140 4.459 4.320 -0.002 0.000 0.288 276 K C -0.130 176.439 176.600 -0.052 0.000 1.057 276 K CA -0.269 55.989 56.287 -0.048 0.000 0.971 276 K CB 0.417 32.902 32.500 -0.024 0.000 0.975 276 K HN 0.686 nan 8.250 nan 0.000 0.475 277 Q N 2.100 121.870 119.800 -0.050 0.000 2.414 277 Q HA 0.084 4.423 4.340 -0.002 0.000 0.288 277 Q C 1.212 177.201 176.000 -0.018 0.000 1.086 277 Q CA 2.036 57.813 55.803 -0.043 0.000 0.943 277 Q CB 0.637 29.352 28.738 -0.038 0.000 1.282 277 Q HN 0.951 nan 8.270 nan 0.000 0.438 278 G N 0.285 109.082 108.800 -0.006 0.000 2.284 278 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.261 278 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.261 278 G C 1.096 176.016 174.900 0.034 0.000 0.997 278 G CA 1.058 46.164 45.100 0.011 0.000 0.621 278 G HN 0.824 nan 8.290 nan 0.000 0.534 279 S N -0.510 115.218 115.700 0.047 0.000 2.436 279 S HA 0.455 4.924 4.470 -0.002 0.000 0.228 279 S C 1.077 175.808 174.600 0.219 0.000 1.014 279 S CA 1.635 59.893 58.200 0.097 0.000 0.950 279 S CB -0.077 63.161 63.200 0.065 0.000 0.784 279 S HN 1.868 nan 8.310 nan 0.000 0.504 280 M N -0.439 119.263 119.600 0.171 0.000 2.949 280 M HA 0.549 5.028 4.480 -0.002 0.000 0.270 280 M C -1.073 175.274 176.300 0.078 0.000 1.221 280 M CA -0.674 54.713 55.300 0.144 0.000 0.818 280 M CB 1.416 34.109 32.600 0.155 0.000 1.635 280 M HN -0.077 nan 8.290 nan 0.000 0.492 281 S N 0.585 116.322 115.700 0.062 0.000 2.545 281 S HA 0.487 4.956 4.470 -0.002 0.000 0.275 281 S C -2.056 172.592 174.600 0.080 0.000 1.299 281 S CA -1.317 56.915 58.200 0.054 0.000 1.048 281 S CB 0.829 64.053 63.200 0.040 0.000 0.938 281 S HN 0.611 nan 8.310 nan 0.000 0.496 282 P HA -0.002 nan 4.420 nan 0.000 0.221 282 P C 0.686 178.066 177.300 0.132 0.000 1.150 282 P CA 0.766 63.930 63.100 0.106 0.000 0.800 282 P CB 0.072 31.806 31.700 0.058 0.000 0.787 283 D N -0.394 120.054 120.400 0.081 0.000 2.219 283 D HA -0.094 4.545 4.640 -0.002 0.000 0.205 283 D C 1.864 178.194 176.300 0.050 0.000 0.970 283 D CA 1.034 55.070 54.000 0.059 0.000 0.851 283 D CB -0.298 40.524 40.800 0.036 0.000 0.943 283 D HN -0.006 nan 8.370 nan 0.000 0.488 284 A N -0.745 122.112 122.820 0.061 0.000 2.021 284 A HA 0.017 4.336 4.320 -0.002 0.000 0.216 284 A C 1.842 179.455 177.584 0.048 0.000 1.163 284 A CA 0.265 52.320 52.037 0.029 0.000 0.676 284 A CB -0.802 18.203 19.000 0.007 0.000 0.818 284 A HN 0.374 nan 8.150 nan 0.000 0.453 285 F N 0.641 120.574 119.950 -0.030 0.000 2.134 285 F HA -0.062 4.464 4.527 -0.002 0.000 0.299 285 F C 1.731 177.524 175.800 -0.012 0.000 1.097 285 F CA 1.547 59.538 58.000 -0.015 0.000 1.264 285 F CB -0.169 38.842 39.000 0.019 0.000 1.001 285 F HN 0.128 nan 8.300 nan 0.000 0.479 286 L N -0.712 120.505 121.223 -0.010 0.000 2.341 286 L HA 0.051 4.390 4.340 -0.002 0.000 0.214 286 L C 2.638 179.433 176.870 -0.126 0.000 1.115 286 L CA 0.675 55.462 54.840 -0.088 0.000 0.820 286 L CB -0.955 41.121 42.059 0.030 0.000 0.944 286 L HN 0.151 nan 8.230 nan 0.000 0.452 287 A N 0.123 122.889 122.820 -0.090 0.000 1.997 287 A HA -0.292 4.027 4.320 -0.002 0.000 0.221 287 A C 2.219 179.724 177.584 -0.132 0.000 1.172 287 A CA 1.977 53.958 52.037 -0.093 0.000 0.645 287 A CB -0.451 18.511 19.000 -0.064 0.000 0.813 287 A HN 0.465 nan 8.150 nan 0.000 0.454 288 E N -0.475 119.621 120.200 -0.174 0.000 2.023 288 E HA -0.189 4.160 4.350 -0.002 0.000 0.196 288 E C 2.381 178.846 176.600 -0.226 0.000 1.003 288 E CA 1.129 57.421 56.400 -0.180 0.000 0.809 288 E CB -0.291 29.281 29.700 -0.213 0.000 0.755 288 E HN 0.584 nan 8.360 nan 0.000 0.449 289 A N 1.314 123.976 122.820 -0.264 0.000 1.873 289 A HA -0.300 4.019 4.320 -0.002 0.000 0.218 289 A C 1.845 179.233 177.584 -0.326 0.000 1.193 289 A CA 2.241 54.104 52.037 -0.290 0.000 0.629 289 A CB -1.094 17.760 19.000 -0.243 0.000 0.826 289 A HN 0.367 nan 8.150 nan 0.000 0.447 290 N N -0.634 117.921 118.700 -0.242 0.000 2.223 290 N HA -0.120 4.619 4.740 -0.002 0.000 0.185 290 N C 1.742 177.126 175.510 -0.210 0.000 1.016 290 N CA 1.210 54.129 53.050 -0.217 0.000 0.863 290 N CB -0.247 38.164 38.487 -0.126 0.000 0.983 290 N HN 0.584 nan 8.380 nan 0.000 0.429 291 L N 0.308 121.418 121.223 -0.188 0.000 2.156 291 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 291 L C 1.936 178.611 176.870 -0.324 0.000 1.095 291 L CA 1.081 55.828 54.840 -0.153 0.000 0.770 291 L CB -0.060 41.953 42.059 -0.076 0.000 0.914 291 L HN 0.171 nan 8.230 nan 0.000 0.439 292 M N -0.614 118.729 119.600 -0.427 0.000 2.254 292 M HA -0.152 4.327 4.480 -0.002 0.000 0.265 292 M C 2.117 178.149 176.300 -0.447 0.000 1.066 292 M CA 1.384 56.362 55.300 -0.538 0.000 1.123 292 M CB -0.236 32.043 32.600 -0.535 0.000 1.388 292 M HN 0.101 nan 8.290 nan 0.000 0.425 293 K N 0.198 120.280 120.400 -0.530 0.000 2.189 293 K HA -0.215 4.104 4.320 -0.002 0.000 0.207 293 K C 1.994 178.449 176.600 -0.242 0.000 1.046 293 K CA 1.262 57.175 56.287 -0.623 0.000 0.928 293 K CB -0.056 32.029 32.500 -0.692 0.000 0.720 293 K HN 0.362 nan 8.250 nan 0.000 0.458 294 Q N -0.440 119.236 119.800 -0.206 0.000 2.376 294 Q HA 0.109 4.448 4.340 -0.002 0.000 0.206 294 Q C 0.362 176.266 176.000 -0.159 0.000 0.921 294 Q CA 0.551 56.289 55.803 -0.108 0.000 0.911 294 Q CB 0.563 29.279 28.738 -0.037 0.000 1.032 294 Q HN 0.275 nan 8.270 nan 0.000 0.510 295 L N 2.173 123.235 121.223 -0.269 0.000 2.335 295 L HA 0.316 4.655 4.340 -0.002 0.000 0.268 295 L C -0.533 176.337 176.870 -0.000 0.000 1.037 295 L CA -0.093 54.627 54.840 -0.200 0.000 0.895 295 L CB 0.846 42.612 42.059 -0.489 0.000 1.266 295 L HN -0.117 nan 8.230 nan 0.000 0.439 296 Q N 3.194 123.109 119.800 0.191 0.000 2.325 296 Q HA 0.516 4.855 4.340 -0.002 0.000 0.270 296 Q C -1.179 174.815 176.000 -0.011 0.000 1.020 296 Q CA -0.649 55.214 55.803 0.100 0.000 0.785 296 Q CB 2.703 31.499 28.738 0.096 0.000 1.259 296 Q HN 0.403 nan 8.270 nan 0.000 0.452 297 H N 1.419 120.323 119.070 -0.277 0.000 3.094 297 H HA 0.047 4.602 4.556 -0.001 0.000 0.335 297 H C -0.049 175.117 175.328 -0.271 0.000 1.254 297 H CA -0.270 55.462 56.048 -0.527 0.000 1.240 297 H CB 1.461 30.449 29.762 -1.290 0.000 1.936 297 H HN 0.620 nan 8.280 nan 0.000 0.536 298 Q N 1.693 121.249 119.800 -0.405 0.000 2.112 298 Q HA -0.106 4.233 4.340 -0.002 0.000 0.206 298 Q C 1.478 177.503 176.000 0.043 0.000 0.987 298 Q CA 1.107 56.825 55.803 -0.142 0.000 0.858 298 Q CB 0.093 28.709 28.738 -0.204 0.000 0.905 298 Q HN 0.415 nan 8.270 nan 0.000 0.420 299 R N 0.134 120.787 120.500 0.255 0.000 2.328 299 R HA 0.038 4.377 4.340 -0.002 0.000 0.207 299 R C 0.052 176.395 176.300 0.071 0.000 1.056 299 R CA 0.195 56.365 56.100 0.116 0.000 1.016 299 R CB -0.377 29.953 30.300 0.051 0.000 0.872 299 R HN 0.100 nan 8.270 nan 0.000 0.471 300 L N 0.043 121.329 121.223 0.105 0.000 2.313 300 L HA 0.264 4.603 4.340 -0.002 0.000 0.283 300 L C -0.122 176.829 176.870 0.136 0.000 1.013 300 L CA -0.812 54.123 54.840 0.159 0.000 0.816 300 L CB 1.829 43.998 42.059 0.184 0.000 1.236 300 L HN -0.290 nan 8.230 nan 0.000 0.419 301 V N 3.436 123.456 119.914 0.176 0.000 2.644 301 V HA 0.010 4.129 4.120 -0.002 0.000 0.305 301 V C 0.587 176.739 176.094 0.098 0.000 1.053 301 V CA -0.027 62.339 62.300 0.111 0.000 1.186 301 V CB 0.276 32.153 31.823 0.090 0.000 0.895 301 V HN 0.644 nan 8.190 nan 0.000 0.490 302 R N 4.630 125.160 120.500 0.050 0.000 2.265 302 R HA 0.402 4.741 4.340 -0.002 0.000 0.319 302 R C -0.770 175.578 176.300 0.080 0.000 1.006 302 R CA -0.780 55.376 56.100 0.094 0.000 0.880 302 R CB 0.814 31.244 30.300 0.216 0.000 1.077 302 R HN 0.583 nan 8.270 nan 0.000 0.454 303 L N 6.418 127.676 121.223 0.058 0.000 2.562 303 L HA 0.051 4.390 4.340 -0.002 0.000 0.271 303 L C -0.135 177.003 176.870 0.447 0.000 1.167 303 L CA 0.782 55.662 54.840 0.066 0.000 0.917 303 L CB 0.040 41.968 42.059 -0.218 0.000 1.187 303 L HN 0.688 nan 8.230 nan 0.000 0.482 304 Y N 4.527 124.912 120.300 0.141 0.000 2.153 304 Y HA 0.442 4.991 4.550 -0.002 0.000 0.289 304 Y C 1.221 177.311 175.900 0.317 0.000 1.119 304 Y CA 0.242 58.442 58.100 0.167 0.000 1.116 304 Y CB -0.578 37.899 38.460 0.028 0.000 1.004 304 Y HN 0.696 nan 8.280 nan 0.000 0.501 305 A N -1.050 122.038 122.820 0.447 0.000 2.586 305 A HA 0.651 4.970 4.320 -0.002 0.000 0.290 305 A C -1.617 176.143 177.584 0.293 0.000 1.086 305 A CA -0.184 52.117 52.037 0.440 0.000 0.665 305 A CB 0.814 19.976 19.000 0.271 0.000 1.279 305 A HN 0.128 nan 8.150 nan 0.000 0.423 306 V N -1.921 118.162 119.914 0.282 0.000 2.876 306 V HA 0.880 4.999 4.120 -0.002 0.000 0.312 306 V C -0.794 175.422 176.094 0.203 0.000 1.085 306 V CA -0.845 61.585 62.300 0.216 0.000 0.945 306 V CB 1.403 33.320 31.823 0.156 0.000 1.017 306 V HN 0.956 nan 8.190 nan 0.000 0.428 307 V N 3.150 123.171 119.914 0.178 0.000 2.384 307 V HA 0.508 4.627 4.120 -0.002 0.000 0.287 307 V C 0.903 176.998 176.094 0.002 0.000 1.020 307 V CA 0.425 62.760 62.300 0.057 0.000 0.850 307 V CB 1.710 33.514 31.823 -0.032 0.000 0.987 307 V HN 1.137 nan 8.190 nan 0.000 0.436 308 T N 1.294 115.821 114.554 -0.044 0.000 3.275 308 T HA 0.353 4.702 4.350 -0.002 0.000 0.265 308 T C 0.098 174.721 174.700 -0.128 0.000 0.978 308 T CA -0.369 61.708 62.100 -0.039 0.000 0.923 308 T CB 0.000 68.875 68.868 0.011 0.000 1.126 308 T HN 0.762 nan 8.240 nan 0.000 0.538 309 Q N 0.594 120.291 119.800 -0.172 0.000 3.093 309 Q HA 0.348 4.687 4.340 -0.002 0.000 0.324 309 Q C 0.566 176.462 176.000 -0.173 0.000 0.944 309 Q CA -0.643 55.055 55.803 -0.175 0.000 0.741 309 Q CB 0.365 28.970 28.738 -0.223 0.000 2.994 309 Q HN 0.208 nan 8.270 nan 0.000 0.323 310 E N 1.165 121.263 120.200 -0.170 0.000 2.424 310 E HA -0.208 4.141 4.350 -0.002 0.000 0.227 310 E C -1.493 175.014 176.600 -0.155 0.000 0.859 310 E CA 1.169 57.480 56.400 -0.147 0.000 0.971 310 E CB -2.364 27.251 29.700 -0.141 0.000 1.027 310 E HN 0.454 nan 8.360 nan 0.000 0.536 311 P HA 0.232 nan 4.420 nan 0.000 0.287 311 P C -0.496 176.613 177.300 -0.319 0.000 1.294 311 P CA 0.133 63.109 63.100 -0.206 0.000 0.776 311 P CB 0.390 32.004 31.700 -0.144 0.000 0.889 312 I N 4.271 124.739 120.570 -0.170 0.000 2.533 312 I HA 0.063 4.232 4.170 -0.002 0.000 0.284 312 I C 0.080 176.329 176.117 0.219 0.000 1.109 312 I CA 0.095 61.371 61.300 -0.039 0.000 1.412 312 I CB -0.115 37.910 38.000 0.043 0.000 1.396 312 I HN 0.275 nan 8.210 nan 0.000 0.543 313 Y N 6.300 126.699 120.300 0.165 0.000 2.409 313 Y HA 0.547 5.096 4.550 -0.002 0.000 0.339 313 Y C 0.241 176.292 175.900 0.251 0.000 1.033 313 Y CA -1.581 56.643 58.100 0.207 0.000 1.094 313 Y CB 1.495 40.028 38.460 0.123 0.000 1.210 313 Y HN 0.324 nan 8.280 nan 0.000 0.456 314 I N 5.071 125.881 120.570 0.400 0.000 2.355 314 I HA 0.352 4.521 4.170 -0.002 0.000 0.288 314 I C -0.846 175.354 176.117 0.138 0.000 0.999 314 I CA -0.589 60.818 61.300 0.177 0.000 1.163 314 I CB 1.073 39.070 38.000 -0.006 0.000 1.316 314 I HN 0.311 nan 8.210 nan 0.000 0.454 315 I N 5.872 126.522 120.570 0.132 0.000 2.359 315 I HA 0.408 4.577 4.170 -0.002 0.000 0.294 315 I C 0.647 176.767 176.117 0.004 0.000 0.987 315 I CA 0.056 61.416 61.300 0.099 0.000 1.225 315 I CB 1.789 39.899 38.000 0.183 0.000 1.366 315 I HN 0.637 nan 8.210 nan 0.000 0.466 316 T N 1.042 115.511 114.554 -0.142 0.000 2.858 316 T HA 0.521 4.870 4.350 -0.002 0.000 0.285 316 T C -0.313 173.794 174.700 -0.989 0.000 1.052 316 T CA -1.000 60.853 62.100 -0.411 0.000 1.009 316 T CB 1.209 69.950 68.868 -0.212 0.000 1.241 316 T HN 0.663 nan 8.240 nan 0.000 0.542 317 E N 0.337 119.733 120.200 -1.339 0.000 2.481 317 E HA -0.002 4.347 4.350 -0.002 0.000 0.263 317 E C -1.280 175.162 176.600 -0.262 0.000 0.992 317 E CA -0.580 55.322 56.400 -0.831 0.000 0.938 317 E CB 0.129 29.706 29.700 -0.206 0.000 0.933 317 E HN 0.603 nan 8.360 nan 0.000 0.453 318 Y N 4.468 124.658 120.300 -0.185 0.000 2.316 318 Y HA 0.196 4.745 4.550 -0.002 0.000 0.331 318 Y C -0.397 175.462 175.900 -0.068 0.000 1.083 318 Y CA -0.971 57.065 58.100 -0.107 0.000 1.206 318 Y CB 0.971 39.390 38.460 -0.067 0.000 1.195 318 Y HN 0.499 nan 8.280 nan 0.000 0.497 319 M N 5.661 124.794 119.600 -0.777 0.000 2.061 319 M HA 0.167 4.646 4.480 -0.002 0.000 0.346 319 M C 0.867 176.700 176.300 -0.778 0.000 1.112 319 M CA -0.378 54.569 55.300 -0.588 0.000 1.021 319 M CB 1.077 33.455 32.600 -0.371 0.000 1.530 319 M HN 0.779 nan 8.290 nan 0.000 0.437 320 E N 3.344 123.300 120.200 -0.407 0.000 2.110 320 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 320 E C 0.775 177.294 176.600 -0.134 0.000 0.988 320 E CA 1.774 58.079 56.400 -0.159 0.000 0.804 320 E CB 0.195 29.921 29.700 0.043 0.000 0.745 320 E HN 0.754 nan 8.360 nan 0.000 0.458 321 N N -0.615 117.967 118.700 -0.196 0.000 2.268 321 N HA 0.202 4.941 4.740 -0.002 0.000 0.204 321 N C 0.042 175.481 175.510 -0.119 0.000 1.124 321 N CA -0.014 52.942 53.050 -0.156 0.000 0.838 321 N CB 0.823 39.073 38.487 -0.395 0.000 0.994 321 N HN 0.280 nan 8.380 nan 0.000 0.489 322 G N 0.779 109.485 108.800 -0.157 0.000 2.598 322 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.244 322 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.244 322 G C -0.180 174.669 174.900 -0.085 0.000 1.302 322 G CA -0.186 44.854 45.100 -0.100 0.000 0.903 322 G HN 0.365 nan 8.290 nan 0.000 0.575 323 S N -0.392 115.289 115.700 -0.031 0.000 2.584 323 S HA 0.486 4.955 4.470 -0.002 0.000 0.273 323 S C 1.474 176.096 174.600 0.037 0.000 1.311 323 S CA 0.258 58.444 58.200 -0.024 0.000 1.034 323 S CB 1.732 64.918 63.200 -0.022 0.000 0.939 323 S HN 1.813 nan 8.310 nan 0.000 0.513 324 L N 3.671 124.905 121.223 0.018 0.000 2.051 324 L HA -0.089 4.250 4.340 -0.002 0.000 0.214 324 L C 2.418 179.362 176.870 0.124 0.000 1.076 324 L CA 1.909 56.797 54.840 0.080 0.000 0.758 324 L CB -0.978 41.099 42.059 0.031 0.000 0.890 324 L HN 0.774 nan 8.230 nan 0.000 0.433 325 V N -0.557 119.401 119.914 0.074 0.000 2.427 325 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 325 V C 2.088 178.232 176.094 0.083 0.000 1.051 325 V CA 2.243 64.589 62.300 0.077 0.000 1.048 325 V CB -0.439 31.418 31.823 0.056 0.000 0.666 325 V HN 0.540 nan 8.190 nan 0.000 0.456 326 D N -0.606 119.843 120.400 0.081 0.000 2.149 326 D HA -0.129 4.510 4.640 -0.002 0.000 0.201 326 D C 1.839 178.200 176.300 0.103 0.000 0.972 326 D CA 1.371 55.415 54.000 0.075 0.000 0.835 326 D CB -0.273 40.564 40.800 0.061 0.000 0.966 326 D HN 0.570 nan 8.370 nan 0.000 0.476 327 F N 1.602 121.554 119.950 0.004 0.000 2.234 327 F HA -0.040 4.485 4.527 -0.002 0.000 0.299 327 F C 1.947 177.767 175.800 0.033 0.000 1.087 327 F CA 0.797 58.801 58.000 0.007 0.000 1.340 327 F CB -0.229 38.768 39.000 -0.006 0.000 1.031 327 F HN -0.146 nan 8.300 nan 0.000 0.500 328 L N 0.023 121.257 121.223 0.019 0.000 2.362 328 L HA -0.145 4.194 4.340 -0.002 0.000 0.219 328 L C 1.861 178.717 176.870 -0.024 0.000 1.134 328 L CA 1.111 55.950 54.840 -0.002 0.000 0.807 328 L CB -0.488 41.639 42.059 0.115 0.000 0.927 328 L HN 0.123 nan 8.230 nan 0.000 0.447 329 K N -0.786 119.574 120.400 -0.067 0.000 2.393 329 K HA 0.040 4.359 4.320 -0.002 0.000 0.193 329 K C 0.947 177.467 176.600 -0.133 0.000 1.026 329 K CA 0.144 56.390 56.287 -0.068 0.000 1.064 329 K CB 0.259 32.747 32.500 -0.020 0.000 0.833 329 K HN 0.319 nan 8.250 nan 0.000 0.521 330 T N -1.417 113.006 114.554 -0.219 0.000 2.849 330 T HA 0.154 4.503 4.350 -0.002 0.000 0.284 330 T C -1.993 172.579 174.700 -0.213 0.000 1.004 330 T CA -1.814 60.165 62.100 -0.202 0.000 1.021 330 T CB 1.176 69.914 68.868 -0.216 0.000 1.013 330 T HN -0.280 nan 8.240 nan 0.000 0.527 331 P HA -0.193 nan 4.420 nan 0.000 0.216 331 P C 1.885 179.100 177.300 -0.140 0.000 1.167 331 P CA 1.683 64.715 63.100 -0.114 0.000 0.933 331 P CB -0.299 31.361 31.700 -0.066 0.000 0.793 332 S N -0.935 114.672 115.700 -0.156 0.000 2.370 332 S HA -0.113 4.356 4.470 -0.002 0.000 0.226 332 S C 2.196 176.655 174.600 -0.236 0.000 1.033 332 S CA 1.597 59.723 58.200 -0.123 0.000 1.011 332 S CB -1.463 61.732 63.200 -0.008 0.000 0.852 332 S HN 0.342 nan 8.310 nan 0.000 0.457 333 G N 1.335 109.803 108.800 -0.553 0.000 2.408 333 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.217 333 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.217 333 G C 1.289 176.087 174.900 -0.170 0.000 1.150 333 G CA 0.346 45.090 45.100 -0.593 0.000 0.776 333 G HN 0.481 nan 8.290 nan 0.000 0.542 334 I N -0.142 120.304 120.570 -0.206 0.000 2.676 334 I HA -0.053 4.116 4.170 -0.002 0.000 0.259 334 I C 2.533 178.575 176.117 -0.126 0.000 1.194 334 I CA 0.888 62.047 61.300 -0.234 0.000 1.473 334 I CB -0.015 37.840 38.000 -0.242 0.000 1.096 334 I HN 0.127 nan 8.210 nan 0.000 0.443 335 K N 0.540 120.897 120.400 -0.072 0.000 2.365 335 K HA 0.118 4.437 4.320 -0.002 0.000 0.197 335 K C 0.522 177.140 176.600 0.030 0.000 1.042 335 K CA 0.094 56.368 56.287 -0.022 0.000 0.987 335 K CB 0.088 32.579 32.500 -0.015 0.000 0.779 335 K HN 0.192 nan 8.250 nan 0.000 0.484 336 L N 2.772 124.031 121.223 0.061 0.000 2.593 336 L HA -0.077 4.262 4.340 -0.002 0.000 0.287 336 L C 0.936 177.865 176.870 0.099 0.000 1.243 336 L CA 0.019 54.918 54.840 0.098 0.000 0.890 336 L CB -0.344 41.793 42.059 0.129 0.000 1.134 336 L HN 0.290 nan 8.230 nan 0.000 0.502 337 T N -0.280 114.325 114.554 0.085 0.000 2.766 337 T HA 0.089 4.438 4.350 -0.002 0.000 0.295 337 T C 1.066 175.814 174.700 0.081 0.000 1.024 337 T CA -0.688 61.459 62.100 0.078 0.000 1.018 337 T CB 1.172 70.086 68.868 0.078 0.000 1.002 337 T HN 0.483 nan 8.240 nan 0.000 0.532 338 I N 1.145 121.757 120.570 0.069 0.000 2.394 338 I HA -0.119 4.050 4.170 -0.002 0.000 0.251 338 I C 2.284 178.457 176.117 0.094 0.000 1.136 338 I CA 1.183 62.519 61.300 0.060 0.000 1.425 338 I CB -1.027 36.995 38.000 0.038 0.000 1.079 338 I HN 0.841 nan 8.210 nan 0.000 0.425 339 N N 0.706 119.481 118.700 0.125 0.000 2.043 339 N HA -0.298 4.441 4.740 -0.002 0.000 0.193 339 N C 2.022 177.663 175.510 0.219 0.000 1.037 339 N CA 1.712 54.895 53.050 0.221 0.000 0.851 339 N CB -0.131 38.476 38.487 0.199 0.000 1.027 339 N HN 0.193 nan 8.380 nan 0.000 0.422 340 K N 1.356 121.837 120.400 0.136 0.000 2.063 340 K HA -0.017 4.302 4.320 -0.002 0.000 0.208 340 K C 2.269 178.870 176.600 0.002 0.000 1.048 340 K CA 1.017 57.341 56.287 0.062 0.000 0.928 340 K CB -0.600 31.947 32.500 0.077 0.000 0.713 340 K HN 0.269 nan 8.250 nan 0.000 0.442 341 L N 0.097 121.340 121.223 0.033 0.000 2.017 341 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 341 L C 2.395 179.266 176.870 0.002 0.000 1.073 341 L CA 1.280 56.124 54.840 0.007 0.000 0.745 341 L CB -0.542 41.511 42.059 -0.010 0.000 0.894 341 L HN 0.145 nan 8.230 nan 0.000 0.432 342 L N -0.388 120.866 121.223 0.052 0.000 2.083 342 L HA -0.247 4.092 4.340 -0.002 0.000 0.209 342 L C 2.363 179.224 176.870 -0.014 0.000 1.083 342 L CA 1.157 56.055 54.840 0.098 0.000 0.752 342 L CB -0.683 41.512 42.059 0.227 0.000 0.899 342 L HN 0.334 nan 8.230 nan 0.000 0.433 343 D N 0.671 120.934 120.400 -0.228 0.000 2.156 343 D HA -0.280 4.359 4.640 -0.002 0.000 0.190 343 D C 2.249 178.369 176.300 -0.300 0.000 0.998 343 D CA 1.976 55.587 54.000 -0.648 0.000 0.842 343 D CB -0.138 40.143 40.800 -0.865 0.000 0.974 343 D HN 0.158 nan 8.370 nan 0.000 0.447 344 M N -0.130 119.366 119.600 -0.173 0.000 2.144 344 M HA -0.190 4.289 4.480 -0.002 0.000 0.260 344 M C 2.239 178.519 176.300 -0.032 0.000 1.067 344 M CA 1.825 57.071 55.300 -0.091 0.000 1.095 344 M CB -0.169 32.403 32.600 -0.046 0.000 1.365 344 M HN 0.172 nan 8.290 nan 0.000 0.406 345 A N -0.233 122.587 122.820 -0.001 0.000 1.968 345 A HA 0.056 4.375 4.320 -0.002 0.000 0.217 345 A C 2.280 179.971 177.584 0.177 0.000 1.169 345 A CA 1.605 53.700 52.037 0.098 0.000 0.638 345 A CB -0.699 18.352 19.000 0.086 0.000 0.812 345 A HN 0.500 nan 8.150 nan 0.000 0.446 346 A N -0.636 122.216 122.820 0.053 0.000 1.970 346 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 346 A C 2.055 179.638 177.584 -0.001 0.000 1.170 346 A CA 1.284 53.336 52.037 0.025 0.000 0.645 346 A CB -0.418 18.571 19.000 -0.017 0.000 0.816 346 A HN 0.623 nan 8.150 nan 0.000 0.447 347 Q N -0.312 119.472 119.800 -0.027 0.000 2.084 347 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 347 Q C 1.926 177.920 176.000 -0.010 0.000 0.978 347 Q CA 1.617 57.402 55.803 -0.030 0.000 0.844 347 Q CB -0.375 28.331 28.738 -0.053 0.000 0.898 347 Q HN 0.745 nan 8.270 nan 0.000 0.426 348 I N 0.701 121.297 120.570 0.042 0.000 2.179 348 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 348 I C 2.465 178.590 176.117 0.014 0.000 1.088 348 I CA 1.060 62.406 61.300 0.077 0.000 1.357 348 I CB -0.449 37.687 38.000 0.227 0.000 1.051 348 I HN 0.145 nan 8.210 nan 0.000 0.409 349 A N 0.227 123.063 122.820 0.027 0.000 1.933 349 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 349 A C 2.310 179.798 177.584 -0.160 0.000 1.175 349 A CA 2.041 53.947 52.037 -0.217 0.000 0.628 349 A CB -0.688 18.162 19.000 -0.250 0.000 0.814 349 A HN 0.524 nan 8.150 nan 0.000 0.444 350 E N -0.535 119.610 120.200 -0.092 0.000 2.038 350 E HA -0.133 4.216 4.350 -0.002 0.000 0.195 350 E C 2.108 178.612 176.600 -0.160 0.000 1.000 350 E CA 1.202 57.551 56.400 -0.085 0.000 0.803 350 E CB -0.538 29.141 29.700 -0.035 0.000 0.750 350 E HN 0.475 nan 8.360 nan 0.000 0.448 351 G N 0.811 109.515 108.800 -0.160 0.000 2.469 351 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.220 351 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.220 351 G C 1.487 176.260 174.900 -0.211 0.000 1.136 351 G CA 1.036 46.020 45.100 -0.195 0.000 0.759 351 G HN 0.221 nan 8.290 nan 0.000 0.562 352 M N 0.767 120.151 119.600 -0.360 0.000 2.419 352 M HA 0.205 4.684 4.480 -0.002 0.000 0.264 352 M C 2.799 178.833 176.300 -0.444 0.000 1.082 352 M CA 0.795 55.713 55.300 -0.637 0.000 1.119 352 M CB -0.580 31.083 32.600 -1.561 0.000 1.398 352 M HN 0.303 nan 8.290 nan 0.000 0.453 353 A N -0.715 121.977 122.820 -0.212 0.000 2.168 353 A HA -0.102 4.217 4.320 -0.002 0.000 0.215 353 A C 1.927 179.524 177.584 0.022 0.000 1.152 353 A CA 0.626 52.655 52.037 -0.014 0.000 0.716 353 A CB -0.680 18.338 19.000 0.031 0.000 0.794 353 A HN 0.416 nan 8.150 nan 0.000 0.465 354 F N 0.322 120.137 119.950 -0.226 0.000 2.123 354 F HA 0.036 4.562 4.527 -0.001 0.000 0.289 354 F C 1.839 177.565 175.800 -0.123 0.000 1.099 354 F CA 1.211 59.083 58.000 -0.214 0.000 1.234 354 F CB -0.310 38.428 39.000 -0.438 0.000 1.034 354 F HN 0.126 nan 8.300 nan 0.000 0.479 355 I N 0.886 121.396 120.570 -0.101 0.000 2.143 355 I HA -0.395 3.774 4.170 -0.002 0.000 0.245 355 I C 2.509 178.588 176.117 -0.064 0.000 1.068 355 I CA 2.113 63.330 61.300 -0.139 0.000 1.326 355 I CB -0.649 37.336 38.000 -0.025 0.000 1.028 355 I HN 0.362 nan 8.210 nan 0.000 0.412 356 E N 1.090 121.273 120.200 -0.028 0.000 2.021 356 E HA -0.332 4.017 4.350 -0.002 0.000 0.200 356 E C 2.036 178.650 176.600 0.024 0.000 1.015 356 E CA 2.108 58.550 56.400 0.070 0.000 0.824 356 E CB -0.101 29.694 29.700 0.157 0.000 0.762 356 E HN 0.669 nan 8.360 nan 0.000 0.454 357 E N -0.288 119.901 120.200 -0.019 0.000 2.204 357 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 357 E C 1.863 178.413 176.600 -0.083 0.000 0.989 357 E CA 0.673 57.056 56.400 -0.029 0.000 0.824 357 E CB -0.012 29.683 29.700 -0.007 0.000 0.756 357 E HN 0.054 nan 8.360 nan 0.000 0.477 358 R N 0.718 121.098 120.500 -0.199 0.000 2.316 358 R HA 0.050 4.389 4.340 -0.002 0.000 0.202 358 R C 0.205 176.545 176.300 0.066 0.000 1.029 358 R CA 0.842 56.855 56.100 -0.145 0.000 1.018 358 R CB -1.051 29.025 30.300 -0.372 0.000 0.888 358 R HN 0.470 nan 8.270 nan 0.000 0.471 359 N N -1.587 117.144 118.700 0.051 0.000 2.937 359 N HA -0.199 4.540 4.740 -0.002 0.000 0.248 359 N C -1.133 174.376 175.510 -0.002 0.000 1.069 359 N CA 0.214 53.275 53.050 0.017 0.000 0.822 359 N CB -0.811 37.642 38.487 -0.057 0.000 1.122 359 N HN 0.125 nan 8.380 nan 0.000 0.554 360 Y N 1.081 121.338 120.300 -0.072 0.000 2.432 360 Y HA 0.632 5.182 4.550 -0.001 0.000 0.322 360 Y C 1.013 176.923 175.900 0.017 0.000 1.246 360 Y CA -0.701 57.377 58.100 -0.038 0.000 1.268 360 Y CB 0.766 39.193 38.460 -0.055 0.000 1.276 360 Y HN 0.016 nan 8.280 nan 0.000 0.499 361 I N -1.322 119.371 120.570 0.204 0.000 2.603 361 I HA 0.397 4.566 4.170 -0.002 0.000 0.300 361 I C 0.378 176.618 176.117 0.204 0.000 1.017 361 I CA -0.791 60.627 61.300 0.195 0.000 1.098 361 I CB 2.234 40.328 38.000 0.157 0.000 1.279 361 I HN 0.675 nan 8.210 nan 0.000 0.437 362 H N 4.546 123.691 119.070 0.126 0.000 2.344 362 H HA 0.189 4.744 4.556 -0.002 0.000 0.307 362 H C 0.774 176.130 175.328 0.046 0.000 1.057 362 H CA 1.473 57.578 56.048 0.095 0.000 1.373 362 H CB 0.537 30.335 29.762 0.060 0.000 1.421 362 H HN 0.796 nan 8.280 nan 0.000 0.532 363 R N -0.727 119.910 120.500 0.227 0.000 3.749 363 R HA -0.155 4.184 4.340 -0.002 0.000 0.476 363 R C -0.387 176.021 176.300 0.179 0.000 0.814 363 R CA 1.272 57.431 56.100 0.097 0.000 1.494 363 R CB -1.391 28.712 30.300 -0.328 0.000 2.164 363 R HN 0.298 nan 8.270 nan 0.000 0.473 364 D N 0.594 121.203 120.400 0.349 0.000 2.895 364 D HA 0.172 4.811 4.640 -0.002 0.000 0.350 364 D C -1.009 175.458 176.300 0.278 0.000 1.389 364 D CA -0.314 53.854 54.000 0.279 0.000 0.812 364 D CB 0.277 41.146 40.800 0.115 0.000 1.164 364 D HN 0.031 nan 8.370 nan 0.000 0.455 365 L N 2.394 123.773 121.223 0.260 0.000 2.278 365 L HA 0.456 4.795 4.340 -0.002 0.000 0.287 365 L C -0.191 176.769 176.870 0.149 0.000 1.072 365 L CA 0.209 55.091 54.840 0.069 0.000 0.819 365 L CB 0.056 42.180 42.059 0.108 0.000 1.176 365 L HN 0.139 nan 8.230 nan 0.000 0.435 366 R N 3.573 124.087 120.500 0.024 0.000 2.728 366 R HA 0.595 4.934 4.340 -0.002 0.000 0.274 366 R C 0.130 176.429 176.300 -0.001 0.000 1.032 366 R CA -0.370 55.751 56.100 0.035 0.000 0.866 366 R CB 0.536 30.572 30.300 -0.440 0.000 1.263 366 R HN 0.392 nan 8.270 nan 0.000 0.475 367 A N 1.087 123.956 122.820 0.080 0.000 1.997 367 A HA -0.199 4.120 4.320 -0.002 0.000 0.221 367 A C 2.109 179.681 177.584 -0.020 0.000 1.172 367 A CA 2.416 54.476 52.037 0.039 0.000 0.645 367 A CB -0.871 18.183 19.000 0.091 0.000 0.813 367 A HN 0.857 nan 8.150 nan 0.000 0.454 368 A N -0.369 122.407 122.820 -0.072 0.000 2.067 368 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 368 A C 1.469 178.999 177.584 -0.091 0.000 1.158 368 A CA 1.357 53.344 52.037 -0.084 0.000 0.661 368 A CB -0.553 18.375 19.000 -0.122 0.000 0.801 368 A HN 0.721 nan 8.150 nan 0.000 0.452 369 N N -0.423 118.212 118.700 -0.108 0.000 2.273 369 N HA 0.230 4.969 4.740 -0.002 0.000 0.231 369 N C -0.976 174.441 175.510 -0.156 0.000 1.134 369 N CA -0.334 52.642 53.050 -0.123 0.000 0.856 369 N CB 0.645 39.075 38.487 -0.094 0.000 1.068 369 N HN 0.219 nan 8.380 nan 0.000 0.510 370 I N 1.290 121.791 120.570 -0.115 0.000 2.412 370 I HA 0.362 4.531 4.170 -0.002 0.000 0.296 370 I C -0.262 175.794 176.117 -0.101 0.000 0.987 370 I CA -0.913 60.322 61.300 -0.108 0.000 1.180 370 I CB 1.341 39.299 38.000 -0.070 0.000 1.340 370 I HN -0.093 nan 8.210 nan 0.000 0.455 371 L N 6.088 127.241 121.223 -0.117 0.000 2.342 371 L HA 0.625 4.964 4.340 -0.002 0.000 0.271 371 L C -0.304 176.467 176.870 -0.165 0.000 1.008 371 L CA -0.706 54.052 54.840 -0.138 0.000 0.818 371 L CB 2.132 44.104 42.059 -0.146 0.000 1.296 371 L HN 0.234 nan 8.230 nan 0.000 0.427 372 V N 1.361 121.143 119.914 -0.220 0.000 2.555 372 V HA 0.665 4.784 4.120 -0.002 0.000 0.302 372 V C 0.163 176.080 176.094 -0.295 0.000 1.038 372 V CA -0.753 61.366 62.300 -0.303 0.000 0.887 372 V CB 1.655 33.163 31.823 -0.524 0.000 0.991 372 V HN 0.889 nan 8.190 nan 0.000 0.434 373 S N 1.983 117.538 115.700 -0.242 0.000 2.681 373 S HA 0.191 4.660 4.470 -0.002 0.000 0.270 373 S C 1.040 175.544 174.600 -0.159 0.000 1.209 373 S CA 0.030 58.125 58.200 -0.175 0.000 0.988 373 S CB 0.968 64.101 63.200 -0.111 0.000 1.006 373 S HN 0.880 nan 8.310 nan 0.000 0.558 374 D N 0.113 120.465 120.400 -0.079 0.000 2.265 374 D HA -0.164 4.475 4.640 -0.002 0.000 0.208 374 D C 1.307 177.586 176.300 -0.036 0.000 0.977 374 D CA 1.681 55.659 54.000 -0.036 0.000 0.871 374 D CB -0.916 39.895 40.800 0.019 0.000 0.925 374 D HN 0.693 nan 8.370 nan 0.000 0.485 375 T N -1.596 112.928 114.554 -0.048 0.000 3.206 375 T HA 0.342 4.691 4.350 -0.002 0.000 0.253 375 T C 1.265 175.932 174.700 -0.055 0.000 1.042 375 T CA -0.482 61.598 62.100 -0.034 0.000 0.931 375 T CB -0.731 68.125 68.868 -0.020 0.000 1.029 375 T HN 0.253 nan 8.240 nan 0.000 0.564 376 L N 1.081 122.237 121.223 -0.110 0.000 3.737 376 L HA -0.207 4.132 4.340 -0.002 0.000 0.418 376 L C 0.568 177.361 176.870 -0.129 0.000 1.216 376 L CA 0.319 55.069 54.840 -0.151 0.000 0.915 376 L CB -2.881 39.143 42.059 -0.057 0.000 1.834 376 L HN 0.683 nan 8.230 nan 0.000 0.943 377 S N -2.230 113.394 115.700 -0.128 0.000 2.722 377 S HA 0.786 5.255 4.470 -0.002 0.000 0.292 377 S C -0.098 174.425 174.600 -0.128 0.000 1.135 377 S CA -0.756 57.379 58.200 -0.109 0.000 1.003 377 S CB 2.568 65.721 63.200 -0.078 0.000 1.067 377 S HN 0.240 nan 8.310 nan 0.000 0.546 378 C N 0.856 120.098 119.300 -0.098 0.000 2.563 378 C HA 0.756 5.215 4.460 -0.002 0.000 0.314 378 C C -0.455 174.495 174.990 -0.067 0.000 1.199 378 C CA -0.787 58.175 59.018 -0.093 0.000 1.564 378 C CB 1.178 28.873 27.740 -0.075 0.000 2.173 378 C HN 0.932 nan 8.230 nan 0.000 0.485 379 K N 2.813 123.171 120.400 -0.071 0.000 2.464 379 K HA 0.563 4.882 4.320 -0.002 0.000 0.253 379 K C -0.923 175.638 176.600 -0.066 0.000 0.933 379 K CA -0.639 55.622 56.287 -0.043 0.000 0.801 379 K CB 1.637 34.126 32.500 -0.018 0.000 1.271 379 K HN 0.434 nan 8.250 nan 0.000 0.430 380 I N 2.163 122.699 120.570 -0.056 0.000 2.710 380 I HA 0.061 4.230 4.170 -0.002 0.000 0.286 380 I C 0.716 176.711 176.117 -0.204 0.000 1.181 380 I CA 0.495 61.709 61.300 -0.143 0.000 1.430 380 I CB -0.155 37.788 38.000 -0.095 0.000 1.367 380 I HN 0.821 nan 8.210 nan 0.000 0.577 381 A N 4.852 127.434 122.820 -0.396 0.000 2.793 381 A HA 0.443 4.762 4.320 -0.002 0.000 0.236 381 A C -0.163 176.934 177.584 -0.812 0.000 1.242 381 A CA -0.486 51.279 52.037 -0.452 0.000 0.885 381 A CB 0.358 19.226 19.000 -0.220 0.000 1.436 381 A HN 0.756 nan 8.150 nan 0.000 0.483 382 D N -1.203 118.925 120.400 -0.452 0.000 5.608 382 D HA -0.175 4.464 4.640 -0.002 0.000 0.192 382 D C -0.961 175.058 176.300 -0.468 0.000 0.974 382 D CA 1.039 54.857 54.000 -0.304 0.000 1.048 382 D CB -0.542 40.169 40.800 -0.148 0.000 1.155 382 D HN 0.405 nan 8.370 nan 0.000 0.650 383 F N 1.688 121.565 119.950 -0.122 0.000 2.850 383 F HA 0.312 4.838 4.527 -0.002 0.000 0.329 383 F C 2.017 177.684 175.800 -0.222 0.000 1.182 383 F CA -0.182 57.679 58.000 -0.232 0.000 1.270 383 F CB 0.793 39.699 39.000 -0.156 0.000 0.979 383 F HN 0.398 nan 8.300 nan 0.000 0.506 384 G N 0.720 109.472 108.800 -0.081 0.000 2.476 384 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.218 384 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.218 384 G C 1.377 176.214 174.900 -0.105 0.000 1.164 384 G CA 0.940 45.985 45.100 -0.092 0.000 0.768 384 G HN 0.409 nan 8.290 nan 0.000 0.560 385 L N 0.509 121.643 121.223 -0.148 0.000 2.640 385 L HA 0.420 4.759 4.340 -0.002 0.000 0.230 385 L C 1.489 178.262 176.870 -0.161 0.000 1.123 385 L CA -0.399 54.352 54.840 -0.147 0.000 0.900 385 L CB 0.172 42.145 42.059 -0.142 0.000 1.146 385 L HN 0.206 nan 8.230 nan 0.000 0.484 386 A N 1.274 124.008 122.820 -0.144 0.000 2.462 386 A HA 0.508 4.827 4.320 -0.002 0.000 0.243 386 A C 0.009 177.612 177.584 0.032 0.000 1.076 386 A CA 0.213 52.222 52.037 -0.046 0.000 0.773 386 A CB 0.199 19.241 19.000 0.069 0.000 1.010 386 A HN 0.202 nan 8.150 nan 0.000 0.493 387 R N 0.942 121.484 120.500 0.069 0.000 2.626 387 R HA 0.370 4.709 4.340 -0.002 0.000 0.274 387 R C -1.472 174.730 176.300 -0.164 0.000 1.031 387 R CA -0.899 55.186 56.100 -0.025 0.000 0.898 387 R CB 1.401 31.655 30.300 -0.076 0.000 1.222 387 R HN 0.688 nan 8.270 nan 0.000 0.455 388 L N 4.259 125.194 121.223 -0.480 0.000 2.349 388 L HA 0.454 4.793 4.340 -0.002 0.000 0.275 388 L C 0.081 176.724 176.870 -0.379 0.000 1.115 388 L CA -0.049 54.280 54.840 -0.852 0.000 0.820 388 L CB 0.502 41.994 42.059 -0.946 0.000 1.135 388 L HN 0.577 nan 8.230 nan 0.000 0.445 389 I N 1.762 122.159 120.570 -0.287 0.000 2.378 389 I HA 0.549 4.718 4.170 -0.002 0.000 0.291 389 I C 0.829 176.873 176.117 -0.122 0.000 0.992 389 I CA -0.267 60.943 61.300 -0.150 0.000 1.154 389 I CB 1.168 39.122 38.000 -0.077 0.000 1.315 389 I HN 0.782 nan 8.210 nan 0.000 0.448 390 E N 6.120 126.264 120.200 -0.094 0.000 2.000 390 E HA -0.168 4.181 4.350 -0.002 0.000 0.199 390 E C 0.134 176.706 176.600 -0.047 0.000 1.011 390 E CA 2.063 58.423 56.400 -0.067 0.000 0.836 390 E CB -0.775 28.893 29.700 -0.052 0.000 0.778 390 E HN 0.904 nan 8.360 nan 0.000 0.462 391 D N -1.542 118.838 120.400 -0.034 0.000 2.392 391 D HA 0.286 4.925 4.640 -0.002 0.000 0.246 391 D C 0.536 176.829 176.300 -0.013 0.000 1.013 391 D CA -0.543 53.445 54.000 -0.021 0.000 0.993 391 D CB 0.835 41.626 40.800 -0.015 0.000 1.219 391 D HN 0.112 nan 8.370 nan 0.000 0.538 392 N N -0.376 118.322 118.700 -0.004 0.000 2.322 392 N HA -0.187 4.552 4.740 -0.002 0.000 0.189 392 N C 0.321 175.845 175.510 0.024 0.000 1.012 392 N CA 1.164 54.219 53.050 0.009 0.000 0.880 392 N CB 0.156 38.651 38.487 0.013 0.000 0.967 392 N HN 0.477 nan 8.380 nan 0.000 0.439 396 A N 3.011 125.979 122.820 0.246 0.000 2.346 396 A HA 0.646 4.965 4.320 -0.002 0.000 0.255 396 A C 0.437 178.125 177.584 0.174 0.000 1.113 396 A CA -0.241 51.942 52.037 0.243 0.000 0.798 396 A CB 0.282 19.569 19.000 0.477 0.000 1.073 396 A HN 0.783 nan 8.150 nan 0.000 0.502 397 R N -0.001 120.579 120.500 0.134 0.000 2.267 397 R HA 0.121 4.460 4.340 -0.002 0.000 0.319 397 R C 0.929 177.283 176.300 0.091 0.000 1.067 397 R CA 0.178 56.330 56.100 0.086 0.000 0.936 397 R CB 0.503 30.832 30.300 0.049 0.000 1.006 397 R HN 0.991 nan 8.270 nan 0.000 0.452 398 E N 2.477 122.725 120.200 0.081 0.000 2.277 398 E HA -0.251 4.098 4.350 -0.002 0.000 0.216 398 E C 1.070 177.705 176.600 0.059 0.000 1.068 398 E CA 1.931 58.376 56.400 0.076 0.000 0.866 398 E CB -0.020 29.713 29.700 0.056 0.000 0.749 398 E HN 0.855 nan 8.360 nan 0.000 0.465 399 G N -0.899 107.921 108.800 0.033 0.000 3.591 399 G HA2 0.444 4.403 3.960 -0.002 0.000 0.282 399 G HA3 0.444 4.403 3.960 -0.002 0.000 0.282 399 G C -0.363 174.517 174.900 -0.034 0.000 1.238 399 G CA 0.155 45.258 45.100 0.005 0.000 0.993 399 G HN 0.335 nan 8.290 nan 0.000 0.542 400 A N 1.101 123.897 122.820 -0.039 0.000 2.301 400 A HA 0.705 5.024 4.320 -0.002 0.000 0.312 400 A C 0.144 177.528 177.584 -0.333 0.000 1.182 400 A CA -0.632 51.279 52.037 -0.209 0.000 0.826 400 A CB 0.879 19.788 19.000 -0.151 0.000 1.134 400 A HN 0.300 nan 8.150 nan 0.000 0.501 401 K N 2.073 122.181 120.400 -0.486 0.000 2.292 401 K HA 0.663 4.982 4.320 -0.002 0.000 0.257 401 K C -1.654 174.586 176.600 -0.601 0.000 0.940 401 K CA -0.208 55.859 56.287 -0.366 0.000 0.811 401 K CB 1.660 34.077 32.500 -0.138 0.000 1.120 401 K HN 0.504 nan 8.250 nan 0.000 0.428 402 F N 0.855 120.873 119.950 0.114 0.000 2.577 402 F HA 0.363 4.887 4.527 -0.005 0.000 0.318 402 F C -2.164 173.724 175.800 0.147 0.000 1.065 402 F CA -3.123 54.964 58.000 0.145 0.000 0.929 402 F CB 0.546 39.694 39.000 0.246 0.000 1.237 402 F HN 0.303 nan 8.300 nan 0.000 0.468 403 P HA 0.068 nan 4.420 nan 0.000 0.257 403 P C 1.018 178.552 177.300 0.390 0.000 1.189 403 P CA 0.299 63.595 63.100 0.327 0.000 0.780 403 P CB 0.238 32.122 31.700 0.307 0.000 0.772 404 I N 2.894 123.635 120.570 0.285 0.000 2.286 404 I HA -0.201 3.968 4.170 -0.002 0.000 0.248 404 I C 1.761 178.002 176.117 0.206 0.000 1.115 404 I CA 1.594 63.006 61.300 0.188 0.000 1.392 404 I CB -0.574 37.477 38.000 0.085 0.000 1.065 404 I HN 0.418 nan 8.210 nan 0.000 0.418 405 K N -0.652 119.917 120.400 0.281 0.000 2.288 405 K HA -0.139 4.179 4.320 -0.002 0.000 0.201 405 K C 1.888 178.586 176.600 0.164 0.000 1.048 405 K CA 0.976 57.358 56.287 0.160 0.000 0.956 405 K CB 0.066 32.562 32.500 -0.008 0.000 0.746 405 K HN 0.387 nan 8.250 nan 0.000 0.461 406 W N 0.685 122.147 121.300 0.270 0.000 3.013 406 W HA 0.125 4.783 4.660 -0.003 0.000 0.280 406 W C 0.026 176.747 176.519 0.336 0.000 1.249 406 W CA 0.076 57.604 57.345 0.305 0.000 1.577 406 W CB 0.622 30.227 29.460 0.241 0.000 1.057 406 W HN -0.154 nan 8.180 nan 0.000 0.613 407 T N 0.716 115.507 114.554 0.395 0.000 2.925 407 T HA 0.591 4.940 4.350 -0.002 0.000 0.285 407 T C 0.007 174.566 174.700 -0.234 0.000 1.021 407 T CA -0.456 61.738 62.100 0.156 0.000 1.042 407 T CB 2.335 71.279 68.868 0.127 0.000 1.037 407 T HN -0.103 nan 8.240 nan 0.000 0.481 408 A N 2.633 125.155 122.820 -0.497 0.000 2.340 408 A HA 0.551 4.870 4.320 -0.002 0.000 0.268 408 A C -1.490 175.611 177.584 -0.805 0.000 1.100 408 A CA -1.524 49.890 52.037 -1.038 0.000 0.803 408 A CB -0.009 18.625 19.000 -0.611 0.000 1.043 408 A HN 0.519 nan 8.150 nan 0.000 0.488 409 P HA -0.238 nan 4.420 nan 0.000 0.216 409 P C 1.321 178.300 177.300 -0.535 0.000 1.154 409 P CA 1.844 64.595 63.100 -0.582 0.000 0.865 409 P CB 0.149 31.550 31.700 -0.498 0.000 0.789 410 E N -0.297 119.614 120.200 -0.482 0.000 2.274 410 E HA -0.081 4.268 4.350 -0.002 0.000 0.194 410 E C 1.704 178.024 176.600 -0.466 0.000 0.996 410 E CA 1.369 57.518 56.400 -0.418 0.000 0.840 410 E CB -0.833 28.799 29.700 -0.114 0.000 0.772 410 E HN 0.159 nan 8.360 nan 0.000 0.491 411 A N 1.459 123.916 122.820 -0.606 0.000 1.935 411 A HA 0.116 4.435 4.320 -0.002 0.000 0.214 411 A C 2.308 179.565 177.584 -0.546 0.000 1.178 411 A CA 0.539 52.029 52.037 -0.912 0.000 0.640 411 A CB -0.416 17.600 19.000 -1.641 0.000 0.825 411 A HN 0.188 nan 8.150 nan 0.000 0.447 412 I N 0.153 120.487 120.570 -0.393 0.000 2.315 412 I HA -0.258 3.911 4.170 -0.002 0.000 0.248 412 I C 2.176 178.175 176.117 -0.196 0.000 1.117 412 I CA 1.534 62.735 61.300 -0.165 0.000 1.404 412 I CB -0.341 37.560 38.000 -0.164 0.000 1.071 412 I HN 0.422 nan 8.210 nan 0.000 0.419 413 N N -0.873 117.578 118.700 -0.414 0.000 2.305 413 N HA -0.083 4.656 4.740 -0.002 0.000 0.179 413 N C 1.084 176.356 175.510 -0.397 0.000 1.019 413 N CA 0.884 53.612 53.050 -0.535 0.000 0.869 413 N CB 0.176 38.080 38.487 -0.971 0.000 1.000 413 N HN 0.219 nan 8.380 nan 0.000 0.431 414 Y N -1.089 119.172 120.300 -0.066 0.000 2.430 414 Y HA 0.383 4.931 4.550 -0.004 0.000 0.248 414 Y C 1.555 177.452 175.900 -0.004 0.000 1.108 414 Y CA -0.239 57.839 58.100 -0.036 0.000 1.264 414 Y CB 0.294 38.720 38.460 -0.057 0.000 1.172 414 Y HN 0.020 nan 8.280 nan 0.000 0.520 415 G N 1.009 109.848 108.800 0.064 0.000 2.148 415 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.254 415 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.254 415 G C 0.261 175.246 174.900 0.141 0.000 0.981 415 G CA 0.449 45.640 45.100 0.151 0.000 0.670 415 G HN 0.437 nan 8.290 nan 0.000 0.528 416 T N -0.770 113.798 114.554 0.023 0.000 2.761 416 T HA 0.644 4.993 4.350 -0.002 0.000 0.296 416 T C -0.211 174.389 174.700 -0.167 0.000 0.934 416 T CA -0.465 61.653 62.100 0.030 0.000 1.091 416 T CB 1.130 70.038 68.868 0.067 0.000 0.896 416 T HN 0.256 nan 8.240 nan 0.000 0.515 417 F N 2.213 122.139 119.950 -0.041 0.000 2.469 417 F HA 0.681 5.207 4.527 -0.002 0.000 0.332 417 F C 0.977 176.775 175.800 -0.003 0.000 1.103 417 F CA -0.555 57.415 58.000 -0.050 0.000 0.979 417 F CB 2.498 41.446 39.000 -0.087 0.000 1.137 417 F HN 0.918 nan 8.300 nan 0.000 0.463 418 T N -0.330 114.328 114.554 0.173 0.000 2.841 418 T HA 0.329 4.678 4.350 -0.002 0.000 0.296 418 T C 0.399 175.204 174.700 0.174 0.000 1.166 418 T CA -0.645 61.538 62.100 0.138 0.000 1.007 418 T CB 1.136 70.052 68.868 0.080 0.000 1.253 418 T HN 0.421 nan 8.240 nan 0.000 0.511 419 I N 0.903 121.574 120.570 0.168 0.000 2.623 419 I HA -0.044 4.125 4.170 -0.002 0.000 0.261 419 I C 1.851 178.101 176.117 0.222 0.000 1.204 419 I CA 1.491 62.934 61.300 0.238 0.000 1.444 419 I CB -0.515 37.623 38.000 0.230 0.000 1.094 419 I HN 0.539 nan 8.210 nan 0.000 0.451 420 K N 0.000 120.479 120.400 0.131 0.000 2.155 420 K HA 0.053 4.372 4.320 -0.002 0.000 0.203 420 K C 2.219 178.912 176.600 0.155 0.000 1.052 420 K CA 1.118 57.459 56.287 0.090 0.000 0.948 420 K CB -0.626 31.910 32.500 0.060 0.000 0.728 420 K HN 0.321 nan 8.250 nan 0.000 0.448 421 S N 1.748 117.540 115.700 0.154 0.000 2.356 421 S HA -0.141 4.328 4.470 -0.002 0.000 0.223 421 S C 1.412 176.200 174.600 0.312 0.000 1.032 421 S CA 1.468 59.761 58.200 0.154 0.000 1.005 421 S CB -0.222 63.012 63.200 0.056 0.000 0.867 421 S HN 0.280 nan 8.310 nan 0.000 0.449 422 D N 1.117 121.737 120.400 0.366 0.000 2.117 422 D HA -0.055 4.584 4.640 -0.002 0.000 0.197 422 D C 2.072 178.720 176.300 0.580 0.000 0.987 422 D CA 0.656 54.952 54.000 0.494 0.000 0.829 422 D CB -0.613 40.514 40.800 0.544 0.000 0.961 422 D HN 0.149 nan 8.370 nan 0.000 0.460 423 V N 1.027 121.127 119.914 0.310 0.000 2.278 423 V HA -0.253 3.865 4.120 -0.002 0.000 0.251 423 V C 2.208 178.458 176.094 0.260 0.000 1.062 423 V CA 1.717 63.994 62.300 -0.038 0.000 1.038 423 V CB -0.547 31.079 31.823 -0.329 0.000 0.646 423 V HN 0.422 nan 8.190 nan 0.000 0.447 424 W N 1.163 122.565 121.300 0.169 0.000 2.335 424 W HA -0.227 4.435 4.660 0.003 0.000 0.311 424 W C 2.563 179.315 176.519 0.389 0.000 1.213 424 W CA 2.366 59.885 57.345 0.290 0.000 1.274 424 W CB -0.623 28.992 29.460 0.259 0.000 1.148 424 W HN 0.395 nan 8.180 nan 0.000 0.498 425 S N 0.763 116.889 115.700 0.711 0.000 2.356 425 S HA -0.244 4.225 4.470 -0.002 0.000 0.223 425 S C 1.626 176.516 174.600 0.483 0.000 1.032 425 S CA 1.523 60.098 58.200 0.625 0.000 1.005 425 S CB -1.384 62.160 63.200 0.573 0.000 0.867 425 S HN 0.328 nan 8.310 nan 0.000 0.449 426 F N 2.986 123.141 119.950 0.342 0.000 2.087 426 F HA -0.185 4.340 4.527 -0.003 0.000 0.299 426 F C 2.364 178.234 175.800 0.116 0.000 1.100 426 F CA 1.454 59.608 58.000 0.257 0.000 1.226 426 F CB -1.077 38.144 39.000 0.369 0.000 0.983 426 F HN 0.241 nan 8.300 nan 0.000 0.479 427 G N 1.272 110.126 108.800 0.091 0.000 2.574 427 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.220 427 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.220 427 G C 1.618 176.497 174.900 -0.035 0.000 1.173 427 G CA 1.450 46.381 45.100 -0.282 0.000 0.772 427 G HN 0.433 nan 8.290 nan 0.000 0.585 428 I N 0.562 121.277 120.570 0.241 0.000 2.394 428 I HA -0.016 4.153 4.170 -0.002 0.000 0.251 428 I C 2.652 178.770 176.117 0.001 0.000 1.136 428 I CA 0.654 62.022 61.300 0.112 0.000 1.425 428 I CB -0.937 37.016 38.000 -0.078 0.000 1.079 428 I HN 0.216 nan 8.210 nan 0.000 0.425 429 L N 0.539 121.776 121.223 0.024 0.000 2.109 429 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 429 L C 2.568 179.340 176.870 -0.163 0.000 1.086 429 L CA 0.984 55.825 54.840 0.001 0.000 0.760 429 L CB -0.106 41.931 42.059 -0.036 0.000 0.910 429 L HN 0.118 nan 8.230 nan 0.000 0.437 430 L N -0.566 120.449 121.223 -0.346 0.000 2.089 430 L HA -0.308 4.031 4.340 -0.002 0.000 0.213 430 L C 2.455 179.245 176.870 -0.132 0.000 1.079 430 L CA 1.949 56.615 54.840 -0.290 0.000 0.758 430 L CB -0.959 40.905 42.059 -0.326 0.000 0.891 430 L HN 0.317 nan 8.230 nan 0.000 0.433 431 T N -0.980 113.526 114.554 -0.079 0.000 2.857 431 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 431 T C 1.714 176.383 174.700 -0.052 0.000 1.048 431 T CA 1.066 63.140 62.100 -0.044 0.000 1.139 431 T CB 0.004 68.843 68.868 -0.049 0.000 0.874 431 T HN 0.419 nan 8.240 nan 0.000 0.455 432 E N 0.527 120.711 120.200 -0.026 0.000 2.106 432 E HA -0.025 4.324 4.350 -0.002 0.000 0.192 432 E C 2.083 178.661 176.600 -0.037 0.000 0.984 432 E CA 0.806 57.216 56.400 0.017 0.000 0.806 432 E CB -0.165 29.607 29.700 0.120 0.000 0.750 432 E HN 0.457 nan 8.360 nan 0.000 0.458 433 I N 0.503 121.030 120.570 -0.072 0.000 2.179 433 I HA -0.236 3.933 4.170 -0.002 0.000 0.242 433 I C 2.377 178.369 176.117 -0.208 0.000 1.088 433 I CA 0.883 62.115 61.300 -0.113 0.000 1.357 433 I CB -0.055 37.885 38.000 -0.101 0.000 1.051 433 I HN 0.003 nan 8.210 nan 0.000 0.409 434 V N 0.280 120.099 119.914 -0.157 0.000 3.129 434 V HA -0.102 4.017 4.120 -0.002 0.000 0.259 434 V C 1.879 177.872 176.094 -0.169 0.000 1.116 434 V CA 1.900 64.102 62.300 -0.163 0.000 1.127 434 V CB -0.403 31.373 31.823 -0.078 0.000 0.742 434 V HN 0.645 nan 8.190 nan 0.000 0.474 435 T N -3.960 110.519 114.554 -0.125 0.000 3.176 435 T HA 0.244 4.593 4.350 -0.002 0.000 0.263 435 T C 0.708 175.429 174.700 0.034 0.000 1.021 435 T CA 0.366 62.452 62.100 -0.023 0.000 0.905 435 T CB -0.043 68.824 68.868 -0.001 0.000 1.057 435 T HN 0.591 nan 8.240 nan 0.000 0.558 436 H N 1.443 120.513 119.070 0.000 0.000 1.452 436 H HA -0.244 4.311 4.556 -0.002 0.000 0.090 436 H C 1.995 177.334 175.328 0.018 0.000 0.620 436 H CA 1.719 57.767 56.048 0.000 0.000 1.901 436 H CB -1.630 28.120 29.762 -0.020 0.000 2.257 436 H HN 0.409 nan 8.280 nan 0.000 0.961 437 G N 1.830 110.728 108.800 0.163 0.000 2.422 437 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.218 437 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.218 437 G C 0.396 175.357 174.900 0.102 0.000 1.146 437 G CA 0.990 46.153 45.100 0.106 0.000 0.769 437 G HN 0.285 nan 8.290 nan 0.000 0.547 438 R N 0.077 120.628 120.500 0.085 0.000 2.734 438 R HA 0.170 4.509 4.340 -0.002 0.000 0.266 438 R C -0.097 176.259 176.300 0.093 0.000 1.044 438 R CA -0.478 55.667 56.100 0.075 0.000 1.128 438 R CB 0.327 30.653 30.300 0.044 0.000 1.010 438 R HN 0.136 nan 8.270 nan 0.000 0.461 439 I N 4.781 125.412 120.570 0.101 0.000 2.533 439 I HA 0.019 4.188 4.170 -0.002 0.000 0.284 439 I C -1.442 174.668 176.117 -0.011 0.000 1.109 439 I CA -1.184 60.188 61.300 0.121 0.000 1.412 439 I CB 0.317 38.402 38.000 0.141 0.000 1.396 439 I HN 0.302 nan 8.210 nan 0.000 0.543 440 P HA -0.019 nan 4.420 nan 0.000 0.271 440 P C -0.913 176.305 177.300 -0.138 0.000 1.244 440 P CA -0.129 62.782 63.100 -0.314 0.000 0.793 440 P CB 0.161 31.479 31.700 -0.637 0.000 0.984 441 Y N -2.803 117.400 120.300 -0.161 0.000 2.987 441 Y HA -0.156 4.394 4.550 -0.000 0.000 0.177 441 Y C -1.246 174.611 175.900 -0.072 0.000 1.560 441 Y CA -0.092 57.935 58.100 -0.121 0.000 0.893 441 Y CB -2.854 35.523 38.460 -0.137 0.000 1.372 441 Y HN 0.439 nan 8.280 nan 0.000 0.397 442 P HA -0.218 nan 4.420 nan 0.000 0.217 442 P C 1.573 178.897 177.300 0.041 0.000 1.158 442 P CA 2.601 65.719 63.100 0.030 0.000 0.887 442 P CB 0.152 31.855 31.700 0.004 0.000 0.792 443 G N -2.759 106.067 108.800 0.043 0.000 3.393 443 G HA2 0.270 4.229 3.960 -0.002 0.000 0.255 443 G HA3 0.270 4.229 3.960 -0.002 0.000 0.255 443 G C 0.236 175.156 174.900 0.033 0.000 1.097 443 G CA -0.093 45.027 45.100 0.033 0.000 0.780 443 G HN 0.173 nan 8.290 nan 0.000 0.540 444 M N 2.015 121.640 119.600 0.043 0.000 2.268 444 M HA 0.331 4.810 4.480 -0.002 0.000 0.344 444 M C 0.337 176.641 176.300 0.007 0.000 1.106 444 M CA -0.649 54.662 55.300 0.017 0.000 1.010 444 M CB 1.790 34.392 32.600 0.003 0.000 1.649 444 M HN 0.065 nan 8.290 nan 0.000 0.443 445 T N -1.662 112.887 114.554 -0.008 0.000 2.868 445 T HA 0.235 4.584 4.350 -0.002 0.000 0.292 445 T C 0.829 175.503 174.700 -0.042 0.000 1.028 445 T CA -0.539 61.556 62.100 -0.009 0.000 1.059 445 T CB 0.647 69.512 68.868 -0.005 0.000 0.991 445 T HN 0.760 nan 8.240 nan 0.000 0.531 446 N N 1.867 120.550 118.700 -0.028 0.000 2.049 446 N HA -0.145 4.594 4.740 -0.002 0.000 0.198 446 N C -1.076 174.386 175.510 -0.081 0.000 1.030 446 N CA 1.432 54.451 53.050 -0.052 0.000 0.870 446 N CB -1.028 37.453 38.487 -0.009 0.000 1.045 446 N HN 0.568 nan 8.380 nan 0.000 0.434 447 P HA -0.088 nan 4.420 nan 0.000 0.216 447 P C 0.785 178.040 177.300 -0.075 0.000 1.153 447 P CA 1.210 64.273 63.100 -0.060 0.000 0.844 447 P CB 0.021 31.698 31.700 -0.038 0.000 0.787 448 E N -0.378 119.781 120.200 -0.067 0.000 2.058 448 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 448 E C 1.979 178.506 176.600 -0.121 0.000 0.997 448 E CA 1.237 57.596 56.400 -0.069 0.000 0.801 448 E CB -0.739 28.935 29.700 -0.044 0.000 0.746 448 E HN 0.030 nan 8.360 nan 0.000 0.450 449 V N 1.593 121.386 119.914 -0.202 0.000 2.295 449 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 449 V C 2.292 178.201 176.094 -0.309 0.000 1.049 449 V CA 1.676 63.736 62.300 -0.400 0.000 1.024 449 V CB -0.488 30.947 31.823 -0.647 0.000 0.648 449 V HN 0.266 nan 8.190 nan 0.000 0.447 450 I N -0.297 120.145 120.570 -0.213 0.000 2.118 450 I HA -0.379 3.790 4.170 -0.002 0.000 0.241 450 I C 2.716 178.761 176.117 -0.121 0.000 1.070 450 I CA 1.925 63.133 61.300 -0.154 0.000 1.327 450 I CB -0.523 37.404 38.000 -0.122 0.000 1.034 450 I HN 0.362 nan 8.210 nan 0.000 0.405 451 Q N 0.589 120.326 119.800 -0.105 0.000 2.061 451 Q HA -0.204 4.135 4.340 -0.002 0.000 0.204 451 Q C 2.101 178.041 176.000 -0.100 0.000 0.984 451 Q CA 1.693 57.442 55.803 -0.089 0.000 0.846 451 Q CB -0.244 28.452 28.738 -0.071 0.000 0.902 451 Q HN 0.525 nan 8.270 nan 0.000 0.421 452 N N 0.371 119.021 118.700 -0.084 0.000 2.061 452 N HA -0.193 4.546 4.740 -0.002 0.000 0.193 452 N C 1.859 177.346 175.510 -0.038 0.000 1.030 452 N CA 1.208 54.230 53.050 -0.048 0.000 0.856 452 N CB -0.223 38.303 38.487 0.064 0.000 1.023 452 N HN 0.239 nan 8.380 nan 0.000 0.424 453 L N 1.182 122.383 121.223 -0.037 0.000 2.127 453 L HA -0.159 4.180 4.340 -0.002 0.000 0.211 453 L C 1.997 178.867 176.870 -0.001 0.000 1.089 453 L CA 1.246 56.100 54.840 0.023 0.000 0.757 453 L CB -0.312 41.766 42.059 0.032 0.000 0.899 453 L HN 0.188 nan 8.230 nan 0.000 0.434 454 E N -0.407 119.759 120.200 -0.057 0.000 2.371 454 E HA -0.069 4.280 4.350 -0.002 0.000 0.194 454 E C 2.102 178.652 176.600 -0.083 0.000 1.012 454 E CA 0.123 56.487 56.400 -0.060 0.000 0.860 454 E CB 0.241 29.899 29.700 -0.071 0.000 0.811 454 E HN 0.375 nan 8.360 nan 0.000 0.502 455 R N -0.832 119.579 120.500 -0.149 0.000 2.275 455 R HA 0.046 4.385 4.340 -0.002 0.000 0.199 455 R C 1.254 177.451 176.300 -0.171 0.000 0.989 455 R CA 0.685 56.641 56.100 -0.240 0.000 1.016 455 R CB 0.448 30.422 30.300 -0.543 0.000 0.918 455 R HN 0.232 nan 8.270 nan 0.000 0.473 456 G N -0.398 108.370 108.800 -0.053 0.000 2.194 456 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.236 456 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.236 456 G C -0.050 174.972 174.900 0.204 0.000 0.987 456 G CA -0.320 44.819 45.100 0.065 0.000 0.635 456 G HN 0.120 nan 8.290 nan 0.000 0.520 457 Y N 1.294 121.623 120.300 0.050 0.000 2.385 457 Y HA 0.640 5.190 4.550 0.000 0.000 0.346 457 Y C 1.551 177.489 175.900 0.064 0.000 1.270 457 Y CA -0.546 57.589 58.100 0.058 0.000 1.472 457 Y CB 0.331 38.818 38.460 0.044 0.000 1.354 457 Y HN 0.243 nan 8.280 nan 0.000 0.611 458 R N 0.293 120.926 120.500 0.222 0.000 3.080 458 R HA 0.405 4.744 4.340 -0.002 0.000 0.248 458 R C -0.736 175.609 176.300 0.076 0.000 1.324 458 R CA -1.414 54.739 56.100 0.089 0.000 1.036 458 R CB 1.167 31.519 30.300 0.087 0.000 1.360 458 R HN 0.661 nan 8.270 nan 0.000 0.479 459 M N 1.928 121.447 119.600 -0.135 0.000 2.238 459 M HA 0.061 4.540 4.480 -0.002 0.000 0.350 459 M C -0.326 176.033 176.300 0.098 0.000 1.321 459 M CA -0.139 55.081 55.300 -0.135 0.000 1.097 459 M CB 0.691 32.927 32.600 -0.606 0.000 1.713 459 M HN 0.228 nan 8.290 nan 0.000 0.455 460 V N 6.799 126.733 119.914 0.033 0.000 2.625 460 V HA -0.122 3.997 4.120 -0.002 0.000 0.305 460 V C 0.658 176.706 176.094 -0.078 0.000 1.055 460 V CA 0.509 62.798 62.300 -0.018 0.000 1.209 460 V CB -0.550 31.244 31.823 -0.048 0.000 0.877 460 V HN 0.824 nan 8.190 nan 0.000 0.489 461 R N 5.116 125.438 120.500 -0.297 0.000 2.638 461 R HA 0.021 4.360 4.340 -0.002 0.000 0.351 461 R C -2.193 173.952 176.300 -0.258 0.000 0.871 461 R CA -0.938 54.815 56.100 -0.578 0.000 1.091 461 R CB -0.486 29.374 30.300 -0.732 0.000 0.900 461 R HN 0.536 nan 8.270 nan 0.000 0.405 462 P HA -0.099 nan 4.420 nan 0.000 0.265 462 P C -0.622 176.618 177.300 -0.098 0.000 1.187 462 P CA 0.169 63.213 63.100 -0.094 0.000 0.766 462 P CB 0.439 32.107 31.700 -0.052 0.000 0.820 463 D N 3.150 123.508 120.400 -0.069 0.000 2.648 463 D HA -0.102 4.537 4.640 -0.002 0.000 0.229 463 D C 0.629 176.903 176.300 -0.045 0.000 1.119 463 D CA 0.979 54.947 54.000 -0.054 0.000 0.850 463 D CB -0.319 40.462 40.800 -0.031 0.000 1.169 463 D HN 0.378 nan 8.370 nan 0.000 0.489 464 N N 0.302 118.972 118.700 -0.050 0.000 2.758 464 N HA -0.213 4.526 4.740 -0.002 0.000 0.248 464 N C -0.610 174.874 175.510 -0.043 0.000 1.076 464 N CA 0.373 53.401 53.050 -0.037 0.000 0.696 464 N CB -1.649 36.834 38.487 -0.007 0.000 0.979 464 N HN 0.404 nan 8.380 nan 0.000 0.550 465 C N 1.577 120.836 119.300 -0.069 0.000 2.251 465 C HA 0.413 4.872 4.460 -0.002 0.000 0.323 465 C C -1.936 173.016 174.990 -0.062 0.000 1.241 465 C CA -1.768 57.214 59.018 -0.059 0.000 1.601 465 C CB -0.099 27.602 27.740 -0.066 0.000 2.251 465 C HN 0.186 nan 8.230 nan 0.000 0.488 466 P HA 0.038 nan 4.420 nan 0.000 0.262 466 P C 0.692 177.954 177.300 -0.064 0.000 1.182 466 P CA 0.693 63.745 63.100 -0.079 0.000 0.761 466 P CB 0.545 32.176 31.700 -0.115 0.000 0.795 467 E N 3.244 123.406 120.200 -0.063 0.000 2.187 467 E HA -0.275 4.074 4.350 -0.002 0.000 0.199 467 E C 1.262 177.870 176.600 0.013 0.000 1.004 467 E CA 1.880 58.275 56.400 -0.009 0.000 0.813 467 E CB -0.285 29.402 29.700 -0.022 0.000 0.736 467 E HN 0.534 nan 8.360 nan 0.000 0.468 468 E N -0.518 119.613 120.200 -0.115 0.000 2.023 468 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 468 E C 2.071 178.643 176.600 -0.046 0.000 1.003 468 E CA 1.367 57.649 56.400 -0.196 0.000 0.809 468 E CB -0.311 29.002 29.700 -0.644 0.000 0.755 468 E HN 0.270 nan 8.360 nan 0.000 0.449 469 L N 0.198 121.385 121.223 -0.060 0.000 2.083 469 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 469 L C 2.212 179.135 176.870 0.089 0.000 1.083 469 L CA 1.598 56.516 54.840 0.130 0.000 0.752 469 L CB -0.488 41.622 42.059 0.084 0.000 0.899 469 L HN 0.172 nan 8.230 nan 0.000 0.433 470 Y N -0.270 119.993 120.300 -0.062 0.000 2.224 470 Y HA -0.245 4.304 4.550 -0.001 0.000 0.289 470 Y C 2.468 178.312 175.900 -0.093 0.000 1.146 470 Y CA 1.806 59.858 58.100 -0.079 0.000 1.182 470 Y CB -0.112 38.319 38.460 -0.047 0.000 0.983 470 Y HN 0.306 nan 8.280 nan 0.000 0.524 471 Q N -0.492 119.290 119.800 -0.030 0.000 2.230 471 Q HA -0.100 4.239 4.340 -0.002 0.000 0.202 471 Q C 2.297 178.211 176.000 -0.142 0.000 0.963 471 Q CA 0.833 56.568 55.803 -0.114 0.000 0.866 471 Q CB -0.522 28.223 28.738 0.011 0.000 0.931 471 Q HN 0.494 nan 8.270 nan 0.000 0.452 472 L N 0.296 121.484 121.223 -0.058 0.000 2.017 472 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 472 L C 2.098 178.773 176.870 -0.325 0.000 1.073 472 L CA 1.609 56.404 54.840 -0.074 0.000 0.745 472 L CB -0.423 41.689 42.059 0.089 0.000 0.894 472 L HN 0.173 nan 8.230 nan 0.000 0.432 473 M N -1.563 117.723 119.600 -0.522 0.000 2.279 473 M HA -0.185 4.294 4.480 -0.002 0.000 0.264 473 M C 2.252 177.719 176.300 -1.389 0.000 1.062 473 M CA 1.353 55.989 55.300 -1.107 0.000 1.099 473 M CB -0.424 31.424 32.600 -1.253 0.000 1.394 473 M HN 0.149 nan 8.290 nan 0.000 0.426 474 R N 0.717 120.716 120.500 -0.835 0.000 2.073 474 R HA -0.011 4.328 4.340 -0.002 0.000 0.229 474 R C 2.161 178.256 176.300 -0.341 0.000 1.120 474 R CA 1.191 56.967 56.100 -0.541 0.000 0.967 474 R CB -0.504 29.555 30.300 -0.402 0.000 0.862 474 R HN 0.408 nan 8.270 nan 0.000 0.436 475 L N -0.169 120.890 121.223 -0.274 0.000 2.127 475 L HA -0.205 4.134 4.340 -0.002 0.000 0.211 475 L C 2.510 179.249 176.870 -0.219 0.000 1.089 475 L CA 0.845 55.578 54.840 -0.178 0.000 0.757 475 L CB -0.785 41.204 42.059 -0.116 0.000 0.899 475 L HN 0.217 nan 8.230 nan 0.000 0.434 476 C N -0.693 118.373 119.300 -0.389 0.000 2.409 476 C HA -0.141 4.318 4.460 -0.002 0.000 0.284 476 C C 1.831 176.606 174.990 -0.359 0.000 1.354 476 C CA 0.376 59.147 59.018 -0.411 0.000 1.787 476 C CB -1.009 26.377 27.740 -0.589 0.000 1.900 476 C HN 0.693 nan 8.230 nan 0.000 0.520 477 W N 0.823 121.904 121.300 -0.365 0.000 2.966 477 W HA 0.281 4.940 4.660 -0.002 0.000 0.406 477 W C 0.538 177.010 176.519 -0.079 0.000 1.027 477 W CA -0.915 56.061 57.345 -0.615 0.000 1.930 477 W CB -0.718 28.137 29.460 -1.008 0.000 1.144 477 W HN 0.244 nan 8.180 nan 0.000 0.626 478 K N 1.160 121.656 120.400 0.160 0.000 2.542 478 K HA -0.162 4.157 4.320 -0.002 0.000 0.276 478 K C 1.244 178.023 176.600 0.298 0.000 0.963 478 K CA 0.489 56.883 56.287 0.178 0.000 0.975 478 K CB 1.195 33.745 32.500 0.084 0.000 0.901 478 K HN 0.000 nan 8.250 nan 0.000 0.506 479 E N 2.838 123.164 120.200 0.210 0.000 2.028 479 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 479 E C -0.114 176.565 176.600 0.131 0.000 0.988 479 E CA 1.408 57.919 56.400 0.186 0.000 0.799 479 E CB 0.280 30.052 29.700 0.120 0.000 0.755 479 E HN 0.353 nan 8.360 nan 0.000 0.447 480 R N 0.517 121.075 120.500 0.097 0.000 2.297 480 R HA 0.191 4.530 4.340 -0.002 0.000 0.308 480 R C -1.918 174.423 176.300 0.070 0.000 1.029 480 R CA -1.585 54.554 56.100 0.065 0.000 0.929 480 R CB 0.800 31.124 30.300 0.041 0.000 1.046 480 R HN 0.123 nan 8.270 nan 0.000 0.461 481 P HA -0.244 nan 4.420 nan 0.000 0.216 481 P C 1.007 178.325 177.300 0.031 0.000 1.150 481 P CA 1.209 64.344 63.100 0.059 0.000 0.837 481 P CB 0.187 31.911 31.700 0.040 0.000 0.786 482 E N -0.410 119.799 120.200 0.015 0.000 2.409 482 E HA -0.186 4.163 4.350 -0.002 0.000 0.198 482 E C 0.670 177.258 176.600 -0.019 0.000 1.024 482 E CA 1.183 57.580 56.400 -0.005 0.000 0.861 482 E CB -0.879 28.817 29.700 -0.006 0.000 0.788 482 E HN 0.247 nan 8.360 nan 0.000 0.521 483 D N 0.901 121.298 120.400 -0.007 0.000 2.305 483 D HA 0.043 4.682 4.640 -0.002 0.000 0.206 483 D C 0.406 176.680 176.300 -0.042 0.000 0.974 483 D CA 0.185 54.172 54.000 -0.023 0.000 0.871 483 D CB 0.040 40.840 40.800 0.000 0.000 0.947 483 D HN 0.138 nan 8.370 nan 0.000 0.516 484 R N 1.607 122.096 120.500 -0.018 0.000 2.643 484 R HA 0.161 4.500 4.340 -0.002 0.000 0.270 484 R C -2.092 174.138 176.300 -0.116 0.000 1.061 484 R CA -0.953 55.121 56.100 -0.044 0.000 1.107 484 R CB 0.203 30.514 30.300 0.019 0.000 0.999 484 R HN 0.066 nan 8.270 nan 0.000 0.460 485 P HA 0.027 nan 4.420 nan 0.000 0.276 485 P C -0.337 176.834 177.300 -0.215 0.000 1.261 485 P CA -0.432 62.530 63.100 -0.231 0.000 0.800 485 P CB 0.479 32.056 31.700 -0.205 0.000 1.066 486 T N -2.451 112.010 114.554 -0.155 0.000 2.766 486 T HA 0.177 4.526 4.350 -0.002 0.000 0.295 486 T C 0.983 175.594 174.700 -0.149 0.000 1.024 486 T CA 0.007 62.046 62.100 -0.101 0.000 1.018 486 T CB -0.141 68.731 68.868 0.007 0.000 1.002 486 T HN 0.092 nan 8.240 nan 0.000 0.532 487 F N 0.312 120.233 119.950 -0.049 0.000 2.234 487 F HA 0.111 4.637 4.527 -0.002 0.000 0.296 487 F C 2.373 178.111 175.800 -0.103 0.000 1.089 487 F CA 1.203 59.121 58.000 -0.136 0.000 1.343 487 F CB -0.600 38.308 39.000 -0.154 0.000 1.040 487 F HN 0.753 nan 8.300 nan 0.000 0.498 488 D N -1.048 119.434 120.400 0.136 0.000 2.178 488 D HA -0.288 4.351 4.640 -0.002 0.000 0.201 488 D C 2.084 178.412 176.300 0.047 0.000 0.980 488 D CA 1.236 55.282 54.000 0.077 0.000 0.842 488 D CB -0.282 40.565 40.800 0.079 0.000 0.948 488 D HN 0.390 nan 8.370 nan 0.000 0.472 489 Y N 0.505 120.767 120.300 -0.063 0.000 2.243 489 Y HA 0.030 4.579 4.550 -0.001 0.000 0.293 489 Y C 1.906 177.730 175.900 -0.126 0.000 1.124 489 Y CA 1.118 59.165 58.100 -0.088 0.000 1.159 489 Y CB -0.341 38.063 38.460 -0.093 0.000 1.008 489 Y HN -0.033 nan 8.280 nan 0.000 0.527 490 L N 0.473 121.626 121.223 -0.118 0.000 1.997 490 L HA -0.314 4.025 4.340 -0.002 0.000 0.216 490 L C 2.835 179.554 176.870 -0.252 0.000 1.074 490 L CA 2.064 56.767 54.840 -0.227 0.000 0.763 490 L CB -0.749 41.176 42.059 -0.223 0.000 0.890 490 L HN 0.204 nan 8.230 nan 0.000 0.434 491 R N -0.078 120.323 120.500 -0.164 0.000 2.103 491 R HA -0.252 4.087 4.340 -0.002 0.000 0.234 491 R C 2.615 178.812 176.300 -0.171 0.000 1.132 491 R CA 2.268 58.294 56.100 -0.122 0.000 0.925 491 R CB -0.560 29.703 30.300 -0.063 0.000 0.842 491 R HN 0.355 nan 8.270 nan 0.000 0.430 492 S N -0.309 115.271 115.700 -0.200 0.000 2.380 492 S HA -0.173 4.296 4.470 -0.002 0.000 0.229 492 S C 2.042 176.445 174.600 -0.327 0.000 1.050 492 S CA 2.135 60.201 58.200 -0.223 0.000 1.100 492 S CB -0.513 62.544 63.200 -0.238 0.000 0.984 492 S HN 0.279 nan 8.310 nan 0.000 0.434 493 V N 1.741 121.322 119.914 -0.556 0.000 2.295 493 V HA -0.127 3.992 4.120 -0.002 0.000 0.246 493 V C 2.532 178.191 176.094 -0.725 0.000 1.049 493 V CA 2.034 63.913 62.300 -0.701 0.000 1.024 493 V CB -0.765 30.516 31.823 -0.904 0.000 0.648 493 V HN 0.495 nan 8.190 nan 0.000 0.447 494 L N -0.418 120.508 121.223 -0.495 0.000 2.191 494 L HA -0.197 4.142 4.340 -0.002 0.000 0.212 494 L C 2.483 179.332 176.870 -0.036 0.000 1.103 494 L CA 1.437 56.110 54.840 -0.278 0.000 0.769 494 L CB -0.468 41.549 42.059 -0.070 0.000 0.908 494 L HN 0.398 nan 8.230 nan 0.000 0.438 495 E N -0.356 119.824 120.200 -0.034 0.000 2.107 495 E HA -0.191 4.158 4.350 -0.002 0.000 0.191 495 E C 1.658 178.321 176.600 0.104 0.000 0.982 495 E CA 1.025 57.504 56.400 0.132 0.000 0.809 495 E CB 0.082 29.835 29.700 0.087 0.000 0.756 495 E HN 0.439 nan 8.360 nan 0.000 0.459 496 D N 0.151 120.547 120.400 -0.006 0.000 2.084 496 D HA -0.137 4.502 4.640 -0.002 0.000 0.196 496 D C 1.733 178.144 176.300 0.185 0.000 0.985 496 D CA 0.845 54.868 54.000 0.037 0.000 0.826 496 D CB -0.250 40.550 40.800 0.000 0.000 0.978 496 D HN 0.086 nan 8.370 nan 0.000 0.456 497 F N 0.833 120.798 119.950 0.026 0.000 2.091 497 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 497 F C 2.317 178.166 175.800 0.082 0.000 1.103 497 F CA 0.293 58.318 58.000 0.042 0.000 1.228 497 F CB -1.539 37.494 39.000 0.055 0.000 0.984 497 F HN -0.035 nan 8.300 nan 0.000 0.477 498 F N 1.665 121.734 119.950 0.198 0.000 2.069 498 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 498 F C 2.653 178.497 175.800 0.073 0.000 1.113 498 F CA 2.507 60.572 58.000 0.108 0.000 1.214 498 F CB -1.181 37.861 39.000 0.071 0.000 0.978 498 F HN 0.031 nan 8.300 nan 0.000 0.474 499 T N -1.336 112.930 114.554 -0.480 0.000 3.023 499 T HA 0.164 4.513 4.350 -0.002 0.000 0.266 499 T C 1.969 176.526 174.700 -0.238 0.000 1.093 499 T CA 0.608 62.370 62.100 -0.564 0.000 1.129 499 T CB -0.895 67.745 68.868 -0.379 0.000 0.899 499 T HN 0.320 nan 8.240 nan 0.000 0.491 500 A N 1.560 124.323 122.820 -0.095 0.000 2.216 500 A HA 0.269 4.588 4.320 -0.002 0.000 0.214 500 A C 1.584 179.141 177.584 -0.043 0.000 1.160 500 A CA 1.021 53.035 52.037 -0.038 0.000 0.725 500 A CB -0.818 18.199 19.000 0.027 0.000 0.784 500 A HN 0.790 nan 8.150 nan 0.000 0.472 501 T N 0.000 114.520 114.554 -0.057 0.000 3.816 501 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 501 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 501 T CB 0.000 68.880 68.868 0.019 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658