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 3byu_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 ADFGLXXXXX XXXXXXXXXX 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 0.000 176.438 176.600 -0.271 0.000 0.988 231 K CA 0.000 56.179 56.287 -0.180 0.000 0.838 231 K CB 0.000 32.407 32.500 -0.155 0.000 1.064 232 P HA 0.128 nan 4.420 nan 0.000 0.272 232 P C 0.689 177.561 177.300 -0.713 0.000 1.223 232 P CA -0.682 61.887 63.100 -0.886 0.000 0.784 232 P CB 0.154 30.602 31.700 -2.087 0.000 0.923 233 W N 1.092 122.179 121.300 -0.354 0.000 2.392 233 W HA -0.088 4.574 4.660 0.003 0.000 0.279 233 W C 0.632 177.149 176.519 -0.004 0.000 1.225 233 W CA 0.367 57.656 57.345 -0.094 0.000 1.233 233 W CB -1.284 28.211 29.460 0.058 0.000 1.122 233 W HN 0.590 nan 8.180 nan 0.000 0.561 234 W N 3.241 124.038 121.300 -0.839 0.000 3.292 234 W HA 0.383 5.046 4.660 0.004 0.000 0.263 234 W C -0.414 175.949 176.519 -0.260 0.000 1.318 234 W CA -0.243 56.678 57.345 -0.706 0.000 1.663 234 W CB -0.877 27.881 29.460 -1.170 0.000 1.114 234 W HN -0.152 nan 8.180 nan 0.000 0.706 235 E N 0.737 120.721 120.200 -0.361 0.000 2.288 235 E HA 0.111 4.463 4.350 0.004 0.000 0.268 235 E C -1.011 175.547 176.600 -0.070 0.000 0.885 235 E CA -1.011 55.273 56.400 -0.193 0.000 0.767 235 E CB 1.786 31.299 29.700 -0.312 0.000 1.220 235 E HN -0.113 nan 8.360 nan 0.000 0.427 236 D N 1.201 121.614 120.400 0.022 0.000 2.362 236 D HA -0.042 4.600 4.640 0.004 0.000 0.242 236 D C 0.684 177.048 176.300 0.106 0.000 1.132 236 D CA 0.160 54.216 54.000 0.093 0.000 0.907 236 D CB 1.437 42.321 40.800 0.139 0.000 1.195 236 D HN 0.525 nan 8.370 nan 0.000 0.429 237 E N 2.074 122.378 120.200 0.173 0.000 2.204 237 E HA -0.157 4.195 4.350 0.004 0.000 0.195 237 E C 0.708 177.359 176.600 0.085 0.000 0.990 237 E CA 1.302 57.778 56.400 0.127 0.000 0.821 237 E CB -0.069 29.742 29.700 0.185 0.000 0.750 237 E HN 0.518 nan 8.360 nan 0.000 0.477 238 W N 1.064 122.359 121.300 -0.008 0.000 3.325 238 W HA 0.309 4.970 4.660 0.003 0.000 0.370 238 W C 0.095 176.621 176.519 0.012 0.000 1.169 238 W CA -0.600 56.745 57.345 -0.000 0.000 1.874 238 W CB -0.209 29.256 29.460 0.008 0.000 1.076 238 W HN -0.057 nan 8.180 nan 0.000 0.684 239 E N 1.293 121.596 120.200 0.172 0.000 2.383 239 E HA 0.311 4.663 4.350 0.004 0.000 0.264 239 E C -0.237 176.420 176.600 0.096 0.000 1.050 239 E CA 0.012 56.483 56.400 0.119 0.000 0.896 239 E CB 0.839 30.569 29.700 0.051 0.000 0.982 239 E HN -0.040 nan 8.360 nan 0.000 0.424 240 V N 1.108 121.096 119.914 0.124 0.000 3.012 240 V HA 0.633 4.755 4.120 0.004 0.000 0.307 240 V C -2.665 173.514 176.094 0.141 0.000 1.166 240 V CA -2.425 59.963 62.300 0.147 0.000 0.974 240 V CB 1.582 33.543 31.823 0.230 0.000 1.040 240 V HN 0.600 nan 8.190 nan 0.000 0.428 241 P HA 0.356 nan 4.420 nan 0.000 0.271 241 P C 0.575 177.945 177.300 0.117 0.000 1.216 241 P CA -0.223 62.931 63.100 0.091 0.000 0.776 241 P CB 0.716 32.452 31.700 0.060 0.000 0.881 242 R N 2.103 122.659 120.500 0.093 0.000 2.127 242 R HA -0.210 4.132 4.340 0.004 0.000 0.238 242 R C 1.115 177.480 176.300 0.107 0.000 1.134 242 R CA 1.658 57.832 56.100 0.123 0.000 0.975 242 R CB -0.121 30.208 30.300 0.048 0.000 0.865 242 R HN 0.463 nan 8.270 nan 0.000 0.447 243 E N -0.619 119.616 120.200 0.058 0.000 2.331 243 E HA -0.147 4.205 4.350 0.004 0.000 0.199 243 E C 1.610 178.215 176.600 0.009 0.000 1.008 243 E CA 1.745 58.160 56.400 0.026 0.000 0.843 243 E CB -0.222 29.481 29.700 0.005 0.000 0.761 243 E HN 0.512 nan 8.360 nan 0.000 0.507 244 T N -2.103 112.469 114.554 0.029 0.000 3.148 244 T HA 0.163 4.515 4.350 0.004 0.000 0.253 244 T C 0.489 175.192 174.700 0.005 0.000 1.134 244 T CA -0.013 62.047 62.100 -0.066 0.000 1.051 244 T CB -0.127 68.676 68.868 -0.108 0.000 0.959 244 T HN -0.053 nan 8.240 nan 0.000 0.525 245 L N 0.824 122.108 121.223 0.102 0.000 2.362 245 L HA 0.615 4.957 4.340 0.004 0.000 0.271 245 L C -0.353 176.556 176.870 0.064 0.000 1.002 245 L CA -1.071 53.848 54.840 0.132 0.000 0.818 245 L CB 2.381 44.547 42.059 0.179 0.000 1.298 245 L HN -0.014 nan 8.230 nan 0.000 0.420 246 K N 3.218 123.652 120.400 0.056 0.000 2.579 246 K HA 0.453 4.775 4.320 0.004 0.000 0.250 246 K C -1.586 174.999 176.600 -0.024 0.000 0.952 246 K CA -0.784 55.517 56.287 0.024 0.000 0.857 246 K CB 1.351 33.896 32.500 0.076 0.000 1.123 246 K HN 0.331 nan 8.250 nan 0.000 0.433 247 L N 4.905 126.045 121.223 -0.138 0.000 2.313 247 L HA 0.156 4.499 4.340 0.004 0.000 0.282 247 L C 0.774 177.609 176.870 -0.058 0.000 1.092 247 L CA 0.240 54.948 54.840 -0.220 0.000 0.831 247 L CB 1.253 42.906 42.059 -0.677 0.000 1.159 247 L HN 0.551 nan 8.230 nan 0.000 0.442 248 V N 1.632 121.614 119.914 0.113 0.000 3.151 248 V HA 0.200 4.322 4.120 0.004 0.000 0.241 248 V C 0.490 176.776 176.094 0.321 0.000 1.173 248 V CA 0.227 62.634 62.300 0.177 0.000 1.154 248 V CB 0.516 32.378 31.823 0.066 0.000 0.898 248 V HN 0.833 nan 8.190 nan 0.000 0.473 249 E N 0.604 120.991 120.200 0.310 0.000 2.275 249 E HA 0.349 4.701 4.350 0.004 0.000 0.270 249 E C -0.612 175.825 176.600 -0.272 0.000 0.882 249 E CA -0.724 55.711 56.400 0.057 0.000 0.758 249 E CB 1.666 31.345 29.700 -0.035 0.000 1.195 249 E HN 0.129 nan 8.360 nan 0.000 0.419 250 R N 4.600 124.595 120.500 -0.842 0.000 2.316 250 R HA 0.192 4.534 4.340 0.004 0.000 0.314 250 R C 0.668 176.642 176.300 -0.543 0.000 1.069 250 R CA 0.114 55.490 56.100 -1.208 0.000 0.959 250 R CB 0.525 30.092 30.300 -1.222 0.000 0.987 250 R HN 0.655 nan 8.270 nan 0.000 0.446 251 L N 2.294 123.270 121.223 -0.411 0.000 2.513 251 L HA 0.298 4.640 4.340 0.004 0.000 0.222 251 L C 0.927 177.656 176.870 -0.235 0.000 1.096 251 L CA 0.058 54.760 54.840 -0.230 0.000 0.857 251 L CB 0.613 42.598 42.059 -0.124 0.000 1.026 251 L HN 0.761 nan 8.230 nan 0.000 0.469 252 G N -0.412 108.225 108.800 -0.271 0.000 2.433 252 G HA2 0.554 4.516 3.960 0.004 0.000 0.306 252 G HA3 0.554 4.516 3.960 0.004 0.000 0.306 252 G C -1.461 173.341 174.900 -0.163 0.000 1.627 252 G CA 0.035 45.013 45.100 -0.202 0.000 0.893 252 G HN 0.027 nan 8.290 nan 0.000 0.648 253 A N 0.093 122.843 122.820 -0.117 0.000 2.616 253 A HA 1.160 5.482 4.320 0.004 0.000 0.253 253 A C 0.787 178.358 177.584 -0.021 0.000 1.239 253 A CA 0.058 52.060 52.037 -0.057 0.000 0.914 253 A CB 1.369 20.331 19.000 -0.063 0.000 1.454 253 A HN 2.730 nan 8.150 nan 0.000 0.460 254 G N -2.355 106.439 108.800 -0.009 0.000 2.291 254 G HA2 0.395 4.357 3.960 0.004 0.000 0.249 254 G HA3 0.395 4.357 3.960 0.004 0.000 0.249 254 G C 0.347 175.208 174.900 -0.064 0.000 1.340 254 G CA 0.825 45.909 45.100 -0.026 0.000 1.017 254 G HN 1.318 nan 8.290 nan 0.000 0.470 255 Q N 0.267 119.986 119.800 -0.134 0.000 1.943 255 Q HA -0.043 4.300 4.340 0.004 0.000 0.213 255 Q C 1.870 177.568 176.000 -0.505 0.000 1.017 255 Q CA 2.886 58.449 55.803 -0.400 0.000 0.874 255 Q CB -1.048 27.338 28.738 -0.586 0.000 0.960 255 Q HN 0.676 nan 8.270 nan 0.000 0.417 256 F N 0.331 120.325 119.950 0.073 0.000 2.693 256 F HA 0.620 5.149 4.527 0.004 0.000 0.303 256 F C 1.262 177.115 175.800 0.089 0.000 1.097 256 F CA 0.414 58.468 58.000 0.089 0.000 1.330 256 F CB 0.703 39.792 39.000 0.147 0.000 1.067 256 F HN 0.494 nan 8.300 nan 0.000 0.565 257 G N -0.111 108.793 108.800 0.173 0.000 2.302 257 G HA2 0.199 4.161 3.960 0.004 0.000 0.264 257 G HA3 0.199 4.161 3.960 0.004 0.000 0.264 257 G C -1.309 173.693 174.900 0.170 0.000 1.335 257 G CA -0.960 44.239 45.100 0.165 0.000 0.982 257 G HN 0.081 nan 8.290 nan 0.000 0.473 258 E N -1.779 118.552 120.200 0.218 0.000 2.456 258 E HA 0.665 5.017 4.350 0.004 0.000 0.276 258 E C -1.534 175.198 176.600 0.221 0.000 0.981 258 E CA -1.023 55.487 56.400 0.182 0.000 0.814 258 E CB 2.849 32.680 29.700 0.219 0.000 1.382 258 E HN 0.488 nan 8.360 nan 0.000 0.459 259 V N 1.081 121.047 119.914 0.086 0.000 2.525 259 V HA 0.373 4.495 4.120 0.004 0.000 0.299 259 V C -1.512 174.570 176.094 -0.020 0.000 1.034 259 V CA -0.721 61.634 62.300 0.093 0.000 0.863 259 V CB 0.770 32.602 31.823 0.016 0.000 0.999 259 V HN 0.569 nan 8.190 nan 0.000 0.423 260 W N 4.272 125.534 121.300 -0.063 0.000 2.781 260 W HA 0.712 5.374 4.660 0.003 0.000 0.345 260 W C -0.020 176.417 176.519 -0.136 0.000 1.085 260 W CA -0.797 56.489 57.345 -0.099 0.000 1.198 260 W CB 1.793 31.176 29.460 -0.129 0.000 1.423 260 W HN 0.323 nan 8.180 nan 0.000 0.532 261 M N 2.826 122.455 119.600 0.049 0.000 2.264 261 M HA 0.687 5.169 4.480 0.004 0.000 0.352 261 M C -0.218 175.936 176.300 -0.243 0.000 1.173 261 M CA 0.338 55.491 55.300 -0.244 0.000 1.075 261 M CB 0.523 32.874 32.600 -0.415 0.000 1.621 261 M HN 0.671 nan 8.290 nan 0.000 0.457 262 G N 3.582 112.146 108.800 -0.394 0.000 2.782 262 G HA2 0.633 4.595 3.960 0.004 0.000 0.304 262 G HA3 0.633 4.595 3.960 0.004 0.000 0.304 262 G C -2.367 172.213 174.900 -0.533 0.000 1.315 262 G CA -0.382 44.493 45.100 -0.375 0.000 0.791 262 G HN 0.594 nan 8.290 nan 0.000 0.519 263 Y N -0.997 119.306 120.300 0.006 0.000 2.462 263 Y HA 0.566 5.118 4.550 0.003 0.000 0.346 263 Y C -1.156 174.811 175.900 0.111 0.000 0.976 263 Y CA -0.928 57.201 58.100 0.048 0.000 1.044 263 Y CB 2.419 40.877 38.460 -0.002 0.000 1.230 263 Y HN 0.586 nan 8.280 nan 0.000 0.455 264 Y N 3.486 123.913 120.300 0.211 0.000 2.342 264 Y HA 0.329 4.881 4.550 0.004 0.000 0.338 264 Y C 0.294 176.253 175.900 0.098 0.000 0.965 264 Y CA -1.084 57.100 58.100 0.141 0.000 1.159 264 Y CB 0.502 39.057 38.460 0.159 0.000 1.157 264 Y HN 0.873 nan 8.280 nan 0.000 0.486 265 N N 4.577 123.001 118.700 -0.460 0.000 2.735 265 N HA -0.287 4.456 4.740 0.004 0.000 0.248 265 N C 1.009 176.353 175.510 -0.277 0.000 1.083 265 N CA 0.513 53.312 53.050 -0.418 0.000 0.703 265 N CB -0.908 37.249 38.487 -0.550 0.000 1.005 265 N HN 1.233 nan 8.380 nan 0.000 0.550 266 G N 0.120 108.789 108.800 -0.219 0.000 3.163 266 G HA2 -0.427 3.535 3.960 0.004 0.000 0.227 266 G HA3 -0.427 3.535 3.960 0.004 0.000 0.227 266 G C 0.553 175.211 174.900 -0.404 0.000 1.300 266 G CA 0.816 45.689 45.100 -0.378 0.000 0.867 266 G HN 0.614 nan 8.290 nan 0.000 0.533 267 H N 1.232 120.270 119.070 -0.053 0.000 2.544 267 H HA 0.190 4.748 4.556 0.004 0.000 0.269 267 H C 0.706 176.113 175.328 0.131 0.000 0.970 267 H CA 1.473 57.517 56.048 -0.008 0.000 1.219 267 H CB 0.131 29.894 29.762 0.002 0.000 1.421 267 H HN 0.416 nan 8.280 nan 0.000 0.555 268 T N 2.503 117.252 114.554 0.326 0.000 2.770 268 T HA 0.212 4.564 4.350 0.004 0.000 0.297 268 T C 0.394 175.353 174.700 0.431 0.000 0.997 268 T CA -0.665 61.659 62.100 0.373 0.000 0.949 268 T CB 1.741 70.834 68.868 0.374 0.000 0.941 268 T HN 0.053 nan 8.240 nan 0.000 0.457 269 K N 2.601 123.224 120.400 0.372 0.000 2.401 269 K HA 0.411 4.733 4.320 0.004 0.000 0.278 269 K C 0.207 176.900 176.600 0.155 0.000 1.018 269 K CA -0.286 56.091 56.287 0.151 0.000 0.981 269 K CB 0.495 33.065 32.500 0.116 0.000 0.933 269 K HN 0.519 nan 8.250 nan 0.000 0.477 270 V N -1.269 118.631 119.914 -0.022 0.000 3.181 270 V HA 0.857 4.979 4.120 0.004 0.000 0.308 270 V C -1.242 174.811 176.094 -0.069 0.000 1.214 270 V CA -1.169 61.146 62.300 0.024 0.000 1.053 270 V CB 1.900 33.797 31.823 0.124 0.000 1.069 270 V HN 0.749 nan 8.190 nan 0.000 0.441 271 A N 1.231 124.043 122.820 -0.014 0.000 2.337 271 A HA 0.929 5.251 4.320 0.004 0.000 0.329 271 A C -0.806 176.779 177.584 0.002 0.000 1.146 271 A CA -0.703 51.360 52.037 0.043 0.000 0.800 271 A CB 1.711 20.784 19.000 0.121 0.000 1.220 271 A HN 1.636 nan 8.150 nan 0.000 0.472 272 V N 2.192 122.120 119.914 0.023 0.000 2.525 272 V HA 0.403 4.525 4.120 0.004 0.000 0.299 272 V C -0.155 175.978 176.094 0.065 0.000 1.034 272 V CA -0.708 61.578 62.300 -0.024 0.000 0.863 272 V CB 1.574 33.265 31.823 -0.220 0.000 0.999 272 V HN 0.921 nan 8.190 nan 0.000 0.423 273 K N 3.338 123.816 120.400 0.129 0.000 2.234 273 K HA 0.608 4.930 4.320 0.004 0.000 0.277 273 K C 0.038 176.894 176.600 0.427 0.000 1.038 273 K CA -0.162 56.285 56.287 0.268 0.000 0.888 273 K CB 1.128 33.777 32.500 0.249 0.000 1.091 273 K HN 0.868 nan 8.250 nan 0.000 0.467 274 S N 4.177 120.111 115.700 0.389 0.000 2.472 274 S HA 0.363 4.835 4.470 0.004 0.000 0.303 274 S C -0.583 174.102 174.600 0.141 0.000 1.099 274 S CA -1.106 57.333 58.200 0.398 0.000 1.077 274 S CB 1.295 64.733 63.200 0.397 0.000 1.031 274 S HN 0.549 nan 8.310 nan 0.000 0.487 275 L N 2.483 123.508 121.223 -0.329 0.000 2.331 275 L HA 0.442 4.784 4.340 0.004 0.000 0.278 275 L C 0.259 176.995 176.870 -0.223 0.000 1.106 275 L CA -0.014 54.418 54.840 -0.681 0.000 0.824 275 L CB 0.547 41.772 42.059 -1.390 0.000 1.142 275 L HN 0.887 nan 8.230 nan 0.000 0.443 276 K N 5.211 125.559 120.400 -0.087 0.000 2.338 276 K HA 0.110 4.432 4.320 0.004 0.000 0.290 276 K C 0.022 176.595 176.600 -0.045 0.000 1.069 276 K CA -0.306 55.966 56.287 -0.026 0.000 0.941 276 K CB 0.361 32.864 32.500 0.006 0.000 1.023 276 K HN 0.749 nan 8.250 nan 0.000 0.477 277 Q N 2.853 122.622 119.800 -0.051 0.000 2.342 277 Q HA -0.131 4.212 4.340 0.004 0.000 0.330 277 Q C 0.782 176.774 176.000 -0.015 0.000 1.117 277 Q CA 1.866 57.643 55.803 -0.045 0.000 1.010 277 Q CB 0.249 28.964 28.738 -0.038 0.000 1.204 277 Q HN 1.036 nan 8.270 nan 0.000 0.400 278 G N 2.116 110.915 108.800 -0.002 0.000 2.238 278 G HA2 -0.420 3.542 3.960 0.004 0.000 0.270 278 G HA3 -0.420 3.542 3.960 0.004 0.000 0.270 278 G C 0.856 175.783 174.900 0.045 0.000 0.977 278 G CA 1.222 46.333 45.100 0.019 0.000 0.639 278 G HN 0.906 nan 8.290 nan 0.000 0.544 279 S N -0.665 115.068 115.700 0.055 0.000 2.447 279 S HA 0.352 4.824 4.470 0.004 0.000 0.233 279 S C 0.977 175.737 174.600 0.267 0.000 1.006 279 S CA 1.665 59.926 58.200 0.101 0.000 0.957 279 S CB -0.161 63.083 63.200 0.073 0.000 0.773 279 S HN 1.979 nan 8.310 nan 0.000 0.507 280 M N -0.791 118.935 119.600 0.210 0.000 2.822 280 M HA 0.377 4.859 4.480 0.004 0.000 0.275 280 M C -1.008 175.364 176.300 0.119 0.000 1.084 280 M CA -0.501 54.922 55.300 0.204 0.000 0.814 280 M CB 0.989 33.740 32.600 0.252 0.000 1.693 280 M HN -0.079 nan 8.290 nan 0.000 0.531 281 S N 1.924 117.681 115.700 0.094 0.000 2.552 281 S HA 0.271 4.743 4.470 0.004 0.000 0.289 281 S C -1.931 172.734 174.600 0.107 0.000 1.304 281 S CA -0.510 57.738 58.200 0.079 0.000 1.063 281 S CB 0.570 63.809 63.200 0.064 0.000 0.848 281 S HN 0.611 nan 8.310 nan 0.000 0.499 282 P HA -0.090 nan 4.420 nan 0.000 0.215 282 P C 0.603 178.004 177.300 0.168 0.000 1.157 282 P CA 1.431 64.603 63.100 0.120 0.000 0.874 282 P CB 0.029 31.775 31.700 0.076 0.000 0.790 283 D N -0.928 119.540 120.400 0.113 0.000 2.144 283 D HA -0.130 4.512 4.640 0.004 0.000 0.199 283 D C 2.046 178.391 176.300 0.075 0.000 0.984 283 D CA 1.446 55.500 54.000 0.089 0.000 0.834 283 D CB -0.589 40.250 40.800 0.065 0.000 0.955 283 D HN 0.045 nan 8.370 nan 0.000 0.465 284 A N 0.201 123.068 122.820 0.079 0.000 1.877 284 A HA -0.172 4.150 4.320 0.004 0.000 0.216 284 A C 1.993 179.615 177.584 0.063 0.000 1.186 284 A CA 0.979 53.043 52.037 0.044 0.000 0.620 284 A CB -1.005 18.015 19.000 0.033 0.000 0.822 284 A HN 0.293 nan 8.150 nan 0.000 0.443 285 F N 0.548 120.482 119.950 -0.027 0.000 2.095 285 F HA -0.126 4.404 4.527 0.004 0.000 0.298 285 F C 1.796 177.585 175.800 -0.018 0.000 1.104 285 F CA 1.798 59.787 58.000 -0.017 0.000 1.232 285 F CB -0.268 38.748 39.000 0.028 0.000 0.987 285 F HN 0.118 nan 8.300 nan 0.000 0.475 286 L N -0.247 121.040 121.223 0.107 0.000 2.551 286 L HA -0.046 4.296 4.340 0.004 0.000 0.228 286 L C 2.469 179.285 176.870 -0.090 0.000 1.153 286 L CA 0.570 55.404 54.840 -0.010 0.000 0.851 286 L CB -0.913 41.201 42.059 0.092 0.000 0.959 286 L HN 0.237 nan 8.230 nan 0.000 0.451 287 A N 0.087 122.856 122.820 -0.086 0.000 2.015 287 A HA -0.216 4.106 4.320 0.004 0.000 0.219 287 A C 2.302 179.794 177.584 -0.155 0.000 1.163 287 A CA 1.486 53.464 52.037 -0.098 0.000 0.646 287 A CB -0.306 18.652 19.000 -0.070 0.000 0.806 287 A HN 0.510 nan 8.150 nan 0.000 0.448 288 E N 0.266 120.339 120.200 -0.210 0.000 2.077 288 E HA -0.147 4.206 4.350 0.004 0.000 0.193 288 E C 2.054 178.499 176.600 -0.259 0.000 0.989 288 E CA 1.176 57.430 56.400 -0.244 0.000 0.800 288 E CB -0.285 29.229 29.700 -0.309 0.000 0.746 288 E HN 0.505 nan 8.360 nan 0.000 0.452 289 A N 1.309 123.966 122.820 -0.271 0.000 1.930 289 A HA -0.175 4.147 4.320 0.004 0.000 0.217 289 A C 1.922 179.305 177.584 -0.335 0.000 1.175 289 A CA 1.448 53.309 52.037 -0.294 0.000 0.627 289 A CB -0.564 18.285 19.000 -0.251 0.000 0.815 289 A HN 0.305 nan 8.150 nan 0.000 0.443 290 N N -0.065 118.482 118.700 -0.256 0.000 2.223 290 N HA -0.133 4.609 4.740 0.004 0.000 0.185 290 N C 1.520 176.893 175.510 -0.228 0.000 1.016 290 N CA 1.325 54.235 53.050 -0.233 0.000 0.863 290 N CB -0.482 37.922 38.487 -0.138 0.000 0.983 290 N HN 0.411 nan 8.380 nan 0.000 0.429 291 L N 1.156 122.245 121.223 -0.224 0.000 2.044 291 L HA 0.081 4.423 4.340 0.004 0.000 0.205 291 L C 2.023 178.726 176.870 -0.278 0.000 1.075 291 L CA 1.359 56.056 54.840 -0.238 0.000 0.747 291 L CB -0.668 41.244 42.059 -0.245 0.000 0.903 291 L HN 0.060 nan 8.230 nan 0.000 0.435 292 M N -0.966 118.459 119.600 -0.292 0.000 2.446 292 M HA -0.193 4.290 4.480 0.004 0.000 0.263 292 M C 1.947 178.087 176.300 -0.266 0.000 1.066 292 M CA 1.279 56.419 55.300 -0.267 0.000 1.087 292 M CB -0.316 32.129 32.600 -0.260 0.000 1.406 292 M HN 0.163 nan 8.290 nan 0.000 0.459 293 K N 0.071 120.256 120.400 -0.358 0.000 2.148 293 K HA -0.120 4.202 4.320 0.004 0.000 0.204 293 K C 1.716 178.259 176.600 -0.096 0.000 1.050 293 K CA 0.854 56.925 56.287 -0.360 0.000 0.942 293 K CB 0.002 32.238 32.500 -0.440 0.000 0.724 293 K HN 0.323 nan 8.250 nan 0.000 0.446 294 Q N -0.085 119.657 119.800 -0.098 0.000 2.360 294 Q HA 0.152 4.494 4.340 0.004 0.000 0.202 294 Q C 0.299 176.307 176.000 0.013 0.000 0.915 294 Q CA 0.450 56.236 55.803 -0.028 0.000 0.943 294 Q CB 0.675 29.377 28.738 -0.060 0.000 1.064 294 Q HN 0.262 nan 8.270 nan 0.000 0.511 295 L N 1.588 122.814 121.223 0.004 0.000 2.732 295 L HA 0.304 4.646 4.340 0.004 0.000 0.246 295 L C -0.539 176.440 176.870 0.182 0.000 1.407 295 L CA -0.096 54.833 54.840 0.148 0.000 0.861 295 L CB 0.715 42.741 42.059 -0.056 0.000 1.161 295 L HN -0.125 nan 8.230 nan 0.000 0.510 296 Q N 1.246 121.145 119.800 0.166 0.000 2.278 296 Q HA 0.469 4.811 4.340 0.004 0.000 0.257 296 Q C -0.784 175.134 176.000 -0.137 0.000 0.928 296 Q CA -0.299 55.528 55.803 0.040 0.000 0.932 296 Q CB 2.072 30.852 28.738 0.071 0.000 1.221 296 Q HN 0.225 nan 8.270 nan 0.000 0.434 297 H N 1.343 120.212 119.070 -0.335 0.000 3.094 297 H HA 0.057 4.615 4.556 0.003 0.000 0.346 297 H C -0.178 174.983 175.328 -0.278 0.000 1.238 297 H CA -0.357 55.370 56.048 -0.536 0.000 1.209 297 H CB 1.613 30.650 29.762 -1.208 0.000 1.911 297 H HN 0.610 nan 8.280 nan 0.000 0.540 298 Q N 1.523 121.108 119.800 -0.358 0.000 2.291 298 Q HA -0.021 4.321 4.340 0.004 0.000 0.206 298 Q C 1.002 177.050 176.000 0.080 0.000 0.976 298 Q CA 0.865 56.600 55.803 -0.112 0.000 0.875 298 Q CB 0.297 28.920 28.738 -0.190 0.000 0.927 298 Q HN 0.403 nan 8.270 nan 0.000 0.450 299 R N -0.147 120.573 120.500 0.367 0.000 2.356 299 R HA 0.186 4.528 4.340 0.004 0.000 0.234 299 R C -0.300 176.008 176.300 0.013 0.000 0.929 299 R CA 0.000 56.170 56.100 0.117 0.000 1.084 299 R CB 0.253 30.558 30.300 0.008 0.000 1.105 299 R HN 0.032 nan 8.270 nan 0.000 0.515 300 L N -0.460 120.781 121.223 0.029 0.000 2.401 300 L HA 0.315 4.657 4.340 0.004 0.000 0.266 300 L C -0.202 176.656 176.870 -0.021 0.000 0.991 300 L CA -0.899 53.934 54.840 -0.011 0.000 0.818 300 L CB 2.106 44.164 42.059 -0.000 0.000 1.321 300 L HN -0.306 nan 8.230 nan 0.000 0.413 301 V N 2.602 122.489 119.914 -0.046 0.000 2.509 301 V HA 0.033 4.156 4.120 0.004 0.000 0.297 301 V C 0.550 176.613 176.094 -0.050 0.000 1.014 301 V CA 0.016 62.280 62.300 -0.060 0.000 1.127 301 V CB 0.195 31.966 31.823 -0.086 0.000 0.925 301 V HN 0.645 nan 8.190 nan 0.000 0.480 302 R N 4.821 125.307 120.500 -0.025 0.000 2.340 302 R HA 0.378 4.720 4.340 0.004 0.000 0.300 302 R C -0.719 175.608 176.300 0.046 0.000 1.069 302 R CA -0.534 55.593 56.100 0.045 0.000 0.984 302 R CB 0.702 31.090 30.300 0.146 0.000 1.003 302 R HN 0.601 nan 8.270 nan 0.000 0.459 303 L N 5.540 126.807 121.223 0.073 0.000 2.410 303 L HA 0.171 4.513 4.340 0.004 0.000 0.273 303 L C -0.381 176.745 176.870 0.426 0.000 1.152 303 L CA 0.573 55.460 54.840 0.077 0.000 0.855 303 L CB 0.481 42.437 42.059 -0.172 0.000 1.129 303 L HN 0.705 nan 8.230 nan 0.000 0.463 304 Y N 4.178 124.563 120.300 0.141 0.000 2.422 304 Y HA 0.658 5.210 4.550 0.003 0.000 0.291 304 Y C 0.972 177.006 175.900 0.224 0.000 1.144 304 Y CA 0.093 58.274 58.100 0.134 0.000 1.208 304 Y CB -0.130 38.324 38.460 -0.011 0.000 1.195 304 Y HN 0.760 nan 8.280 nan 0.000 0.535 305 A N -0.893 122.156 122.820 0.381 0.000 2.438 305 A HA 0.637 4.959 4.320 0.004 0.000 0.301 305 A C -1.647 176.086 177.584 0.248 0.000 1.101 305 A CA -0.003 52.239 52.037 0.342 0.000 0.621 305 A CB 0.469 19.587 19.000 0.196 0.000 1.350 305 A HN 0.236 nan 8.150 nan 0.000 0.496 306 V N -3.021 117.036 119.914 0.239 0.000 3.188 306 V HA 0.912 5.034 4.120 0.004 0.000 0.305 306 V C -1.258 174.959 176.094 0.205 0.000 1.232 306 V CA -0.814 61.612 62.300 0.211 0.000 1.043 306 V CB 1.496 33.415 31.823 0.159 0.000 1.068 306 V HN 1.317 nan 8.190 nan 0.000 0.439 307 V N 1.759 121.796 119.914 0.205 0.000 2.409 307 V HA 0.500 4.622 4.120 0.004 0.000 0.290 307 V C 0.778 176.923 176.094 0.085 0.000 1.017 307 V CA 0.466 62.840 62.300 0.123 0.000 0.841 307 V CB 1.655 33.518 31.823 0.068 0.000 1.003 307 V HN 1.170 nan 8.190 nan 0.000 0.426 308 T N 0.222 114.822 114.554 0.078 0.000 3.264 308 T HA 0.466 4.818 4.350 0.004 0.000 0.257 308 T C 0.227 174.953 174.700 0.044 0.000 0.976 308 T CA 0.358 62.505 62.100 0.078 0.000 0.908 308 T CB 0.149 69.078 68.868 0.101 0.000 1.082 308 T HN 0.918 nan 8.240 nan 0.000 0.567 309 Q N 0.772 120.566 119.800 -0.010 0.000 2.310 309 Q HA 0.441 4.783 4.340 0.004 0.000 0.270 309 Q C -0.430 175.509 176.000 -0.101 0.000 1.025 309 Q CA -0.926 54.856 55.803 -0.035 0.000 0.772 309 Q CB 0.478 29.199 28.738 -0.028 0.000 1.253 309 Q HN 0.762 nan 8.270 nan 0.000 0.450 310 E N 3.433 123.578 120.200 -0.091 0.000 2.708 310 E HA 0.054 4.406 4.350 0.004 0.000 0.260 310 E C -1.775 174.725 176.600 -0.167 0.000 0.937 310 E CA -0.705 55.620 56.400 -0.126 0.000 0.953 310 E CB 0.372 30.020 29.700 -0.086 0.000 0.915 310 E HN 0.614 nan 8.360 nan 0.000 0.487 311 P HA 0.143 nan 4.420 nan 0.000 0.282 311 P C -0.401 176.684 177.300 -0.359 0.000 1.262 311 P CA -0.378 62.581 63.100 -0.236 0.000 0.773 311 P CB 0.549 32.151 31.700 -0.164 0.000 0.879 312 I N 4.288 124.723 120.570 -0.226 0.000 2.683 312 I HA 0.025 4.197 4.170 0.004 0.000 0.286 312 I C 0.544 176.742 176.117 0.134 0.000 1.175 312 I CA 0.179 61.417 61.300 -0.103 0.000 1.429 312 I CB -1.130 36.840 38.000 -0.050 0.000 1.371 312 I HN 0.323 nan 8.210 nan 0.000 0.569 313 Y N 5.823 126.235 120.300 0.186 0.000 2.562 313 Y HA 0.638 5.190 4.550 0.003 0.000 0.343 313 Y C 0.264 176.332 175.900 0.280 0.000 1.025 313 Y CA -1.607 56.641 58.100 0.247 0.000 1.082 313 Y CB 1.644 40.190 38.460 0.144 0.000 1.264 313 Y HN 0.295 nan 8.280 nan 0.000 0.478 314 I N 3.611 124.419 120.570 0.396 0.000 2.512 314 I HA 0.362 4.534 4.170 0.004 0.000 0.287 314 I C -1.368 174.822 176.117 0.122 0.000 1.069 314 I CA -0.650 60.757 61.300 0.179 0.000 1.056 314 I CB 1.700 39.701 38.000 0.002 0.000 1.229 314 I HN 0.298 nan 8.210 nan 0.000 0.429 315 I N 5.425 126.060 120.570 0.109 0.000 2.441 315 I HA 0.553 4.725 4.170 0.004 0.000 0.295 315 I C 0.482 176.588 176.117 -0.018 0.000 0.994 315 I CA -0.092 61.245 61.300 0.062 0.000 1.144 315 I CB 2.014 40.091 38.000 0.129 0.000 1.314 315 I HN 0.628 nan 8.210 nan 0.000 0.445 316 T N 0.961 115.400 114.554 -0.192 0.000 2.831 316 T HA 0.619 4.971 4.350 0.004 0.000 0.287 316 T C -0.385 173.742 174.700 -0.955 0.000 1.070 316 T CA -0.992 60.836 62.100 -0.454 0.000 1.010 316 T CB 1.311 70.041 68.868 -0.229 0.000 1.264 316 T HN 0.632 nan 8.240 nan 0.000 0.532 317 E N 0.045 119.603 120.200 -1.070 0.000 2.392 317 E HA 0.220 4.572 4.350 0.004 0.000 0.256 317 E C -1.370 175.110 176.600 -0.200 0.000 1.145 317 E CA -0.821 55.126 56.400 -0.755 0.000 0.929 317 E CB 0.348 29.909 29.700 -0.233 0.000 0.998 317 E HN 0.618 nan 8.360 nan 0.000 0.442 318 Y N 1.847 122.056 120.300 -0.151 0.000 2.334 318 Y HA 0.257 4.809 4.550 0.004 0.000 0.336 318 Y C -0.845 175.032 175.900 -0.038 0.000 0.960 318 Y CA -1.358 56.695 58.100 -0.079 0.000 1.164 318 Y CB 1.148 39.577 38.460 -0.053 0.000 1.155 318 Y HN 0.431 nan 8.280 nan 0.000 0.478 319 M N 5.244 124.486 119.600 -0.596 0.000 2.105 319 M HA 0.133 4.615 4.480 0.004 0.000 0.350 319 M C 1.003 176.816 176.300 -0.811 0.000 1.308 319 M CA -0.096 54.901 55.300 -0.504 0.000 1.108 319 M CB 1.101 33.532 32.600 -0.282 0.000 1.622 319 M HN 0.827 nan 8.290 nan 0.000 0.468 320 E N 2.784 122.644 120.200 -0.565 0.000 2.204 320 E HA -0.094 4.258 4.350 0.004 0.000 0.194 320 E C 0.794 177.254 176.600 -0.234 0.000 0.989 320 E CA 1.404 57.564 56.400 -0.401 0.000 0.824 320 E CB 0.273 29.904 29.700 -0.116 0.000 0.756 320 E HN 0.536 nan 8.360 nan 0.000 0.477 321 N N 0.232 118.782 118.700 -0.252 0.000 2.314 321 N HA 0.126 4.869 4.740 0.004 0.000 0.200 321 N C 0.459 175.890 175.510 -0.132 0.000 1.135 321 N CA 0.755 53.678 53.050 -0.211 0.000 0.835 321 N CB 0.580 38.779 38.487 -0.480 0.000 0.989 321 N HN 0.272 nan 8.380 nan 0.000 0.478 322 G N 0.863 109.579 108.800 -0.140 0.000 2.569 322 G HA2 -0.307 3.655 3.960 0.004 0.000 0.259 322 G HA3 -0.307 3.655 3.960 0.004 0.000 0.259 322 G C -0.082 174.811 174.900 -0.011 0.000 1.263 322 G CA 0.093 45.154 45.100 -0.066 0.000 0.928 322 G HN 0.480 nan 8.290 nan 0.000 0.572 323 S N -0.363 115.359 115.700 0.036 0.000 2.580 323 S HA 0.471 4.944 4.470 0.004 0.000 0.274 323 S C 1.453 176.131 174.600 0.130 0.000 1.329 323 S CA 0.310 58.568 58.200 0.096 0.000 1.036 323 S CB 1.679 64.928 63.200 0.082 0.000 0.919 323 S HN 1.846 nan 8.310 nan 0.000 0.515 324 L N 4.072 125.377 121.223 0.136 0.000 2.042 324 L HA -0.026 4.316 4.340 0.004 0.000 0.210 324 L C 2.438 179.414 176.870 0.177 0.000 1.076 324 L CA 1.845 56.791 54.840 0.176 0.000 0.749 324 L CB -0.934 41.201 42.059 0.126 0.000 0.893 324 L HN 0.773 nan 8.230 nan 0.000 0.432 325 V N -0.411 119.582 119.914 0.133 0.000 2.407 325 V HA -0.271 3.851 4.120 0.004 0.000 0.248 325 V C 2.060 178.217 176.094 0.104 0.000 1.055 325 V CA 2.411 64.780 62.300 0.115 0.000 1.049 325 V CB -0.454 31.431 31.823 0.103 0.000 0.662 325 V HN 0.559 nan 8.190 nan 0.000 0.455 326 D N -0.837 119.628 120.400 0.109 0.000 2.162 326 D HA -0.094 4.548 4.640 0.004 0.000 0.205 326 D C 1.833 178.208 176.300 0.126 0.000 0.964 326 D CA 1.261 55.317 54.000 0.092 0.000 0.847 326 D CB -0.304 40.539 40.800 0.071 0.000 0.988 326 D HN 0.544 nan 8.370 nan 0.000 0.480 327 F N 1.890 121.855 119.950 0.025 0.000 2.126 327 F HA -0.095 4.434 4.527 0.003 0.000 0.299 327 F C 1.965 177.794 175.800 0.050 0.000 1.096 327 F CA 1.004 59.020 58.000 0.027 0.000 1.255 327 F CB -0.439 38.572 39.000 0.019 0.000 0.997 327 F HN -0.141 nan 8.300 nan 0.000 0.479 328 L N -0.086 121.103 121.223 -0.057 0.000 2.549 328 L HA -0.182 4.160 4.340 0.004 0.000 0.230 328 L C 1.667 178.493 176.870 -0.073 0.000 1.162 328 L CA 1.214 55.999 54.840 -0.092 0.000 0.834 328 L CB -0.554 41.546 42.059 0.068 0.000 0.947 328 L HN 0.156 nan 8.230 nan 0.000 0.452 329 K N -1.083 119.266 120.400 -0.086 0.000 2.358 329 K HA 0.080 4.402 4.320 0.004 0.000 0.200 329 K C 0.846 177.384 176.600 -0.103 0.000 1.030 329 K CA -0.018 56.227 56.287 -0.070 0.000 1.097 329 K CB 0.518 33.010 32.500 -0.014 0.000 0.862 329 K HN 0.265 nan 8.250 nan 0.000 0.534 330 T N -1.196 113.266 114.554 -0.154 0.000 2.828 330 T HA 0.135 4.487 4.350 0.004 0.000 0.290 330 T C -1.990 172.622 174.700 -0.146 0.000 1.019 330 T CA -1.605 60.427 62.100 -0.114 0.000 1.031 330 T CB 1.037 69.864 68.868 -0.068 0.000 1.001 330 T HN -0.257 nan 8.240 nan 0.000 0.531 331 P HA -0.131 nan 4.420 nan 0.000 0.217 331 P C 1.611 178.848 177.300 -0.106 0.000 1.151 331 P CA 1.208 64.259 63.100 -0.082 0.000 0.849 331 P CB -0.084 31.592 31.700 -0.039 0.000 0.787 332 S N -0.714 114.917 115.700 -0.115 0.000 2.335 332 S HA -0.048 4.424 4.470 0.004 0.000 0.217 332 S C 2.299 176.735 174.600 -0.273 0.000 1.032 332 S CA 1.330 59.460 58.200 -0.115 0.000 0.985 332 S CB -1.689 61.518 63.200 0.011 0.000 0.896 332 S HN 0.240 nan 8.310 nan 0.000 0.445 333 G N 2.733 111.155 108.800 -0.631 0.000 2.469 333 G HA2 -0.197 3.765 3.960 0.004 0.000 0.219 333 G HA3 -0.197 3.765 3.960 0.004 0.000 0.219 333 G C 1.285 176.032 174.900 -0.255 0.000 1.150 333 G CA 0.856 45.523 45.100 -0.721 0.000 0.763 333 G HN 0.378 nan 8.290 nan 0.000 0.561 334 I N 0.595 120.992 120.570 -0.287 0.000 2.264 334 I HA -0.108 4.065 4.170 0.004 0.000 0.248 334 I C 2.347 178.253 176.117 -0.352 0.000 1.111 334 I CA 1.345 62.395 61.300 -0.417 0.000 1.382 334 I CB -0.522 37.302 38.000 -0.293 0.000 1.060 334 I HN 0.230 nan 8.210 nan 0.000 0.418 335 K N 0.416 120.712 120.400 -0.174 0.000 2.444 335 K HA 0.144 4.466 4.320 0.004 0.000 0.193 335 K C 0.505 177.101 176.600 -0.007 0.000 1.024 335 K CA -0.136 56.099 56.287 -0.086 0.000 1.077 335 K CB 0.126 32.591 32.500 -0.057 0.000 0.833 335 K HN 0.241 nan 8.250 nan 0.000 0.517 336 L N 2.588 123.839 121.223 0.047 0.000 2.455 336 L HA -0.007 4.335 4.340 0.004 0.000 0.272 336 L C 1.021 177.966 176.870 0.124 0.000 1.174 336 L CA -0.077 54.824 54.840 0.103 0.000 0.869 336 L CB 0.254 42.388 42.059 0.124 0.000 1.130 336 L HN 0.229 nan 8.230 nan 0.000 0.474 337 T N -0.301 114.302 114.554 0.081 0.000 2.788 337 T HA 0.082 4.434 4.350 0.004 0.000 0.287 337 T C 1.064 175.799 174.700 0.059 0.000 1.007 337 T CA -0.697 61.446 62.100 0.071 0.000 1.005 337 T CB 1.208 70.115 68.868 0.065 0.000 1.012 337 T HN 0.485 nan 8.240 nan 0.000 0.530 338 I N 1.055 121.656 120.570 0.051 0.000 2.493 338 I HA -0.042 4.130 4.170 0.004 0.000 0.254 338 I C 2.041 178.190 176.117 0.054 0.000 1.160 338 I CA 1.172 62.491 61.300 0.033 0.000 1.445 338 I CB -1.042 36.972 38.000 0.024 0.000 1.086 338 I HN 0.819 nan 8.210 nan 0.000 0.433 339 N N 0.542 119.295 118.700 0.088 0.000 2.142 339 N HA -0.254 4.488 4.740 0.004 0.000 0.186 339 N C 1.908 177.440 175.510 0.037 0.000 1.023 339 N CA 1.417 54.562 53.050 0.159 0.000 0.852 339 N CB -0.171 38.444 38.487 0.214 0.000 0.998 339 N HN 0.157 nan 8.380 nan 0.000 0.424 340 K N 0.463 120.866 120.400 0.005 0.000 2.103 340 K HA 0.079 4.401 4.320 0.004 0.000 0.204 340 K C 1.788 178.332 176.600 -0.093 0.000 1.052 340 K CA 1.012 57.260 56.287 -0.065 0.000 0.945 340 K CB -0.378 32.132 32.500 0.017 0.000 0.722 340 K HN 0.249 nan 8.250 nan 0.000 0.443 341 L N 0.169 121.364 121.223 -0.047 0.000 2.046 341 L HA -0.140 4.202 4.340 0.004 0.000 0.208 341 L C 2.289 179.121 176.870 -0.063 0.000 1.077 341 L CA 1.085 55.891 54.840 -0.057 0.000 0.747 341 L CB -0.459 41.554 42.059 -0.077 0.000 0.896 341 L HN 0.122 nan 8.230 nan 0.000 0.432 342 L N -0.278 120.918 121.223 -0.044 0.000 2.083 342 L HA -0.227 4.115 4.340 0.004 0.000 0.209 342 L C 2.331 179.132 176.870 -0.116 0.000 1.083 342 L CA 1.272 56.114 54.840 0.003 0.000 0.752 342 L CB -0.603 41.534 42.059 0.131 0.000 0.899 342 L HN 0.331 nan 8.230 nan 0.000 0.433 343 D N 0.561 120.729 120.400 -0.386 0.000 2.087 343 D HA -0.262 4.380 4.640 0.004 0.000 0.192 343 D C 2.234 178.378 176.300 -0.260 0.000 0.993 343 D CA 1.885 55.487 54.000 -0.663 0.000 0.828 343 D CB -0.110 40.097 40.800 -0.988 0.000 0.968 343 D HN 0.170 nan 8.370 nan 0.000 0.448 344 M N 0.041 119.543 119.600 -0.163 0.000 2.202 344 M HA -0.144 4.339 4.480 0.004 0.000 0.262 344 M C 2.352 178.652 176.300 0.001 0.000 1.063 344 M CA 1.635 56.899 55.300 -0.060 0.000 1.097 344 M CB -0.302 32.285 32.600 -0.021 0.000 1.382 344 M HN 0.186 nan 8.290 nan 0.000 0.413 345 A N 0.402 123.230 122.820 0.012 0.000 1.898 345 A HA -0.027 4.295 4.320 0.004 0.000 0.216 345 A C 2.401 180.107 177.584 0.204 0.000 1.181 345 A CA 1.841 53.943 52.037 0.109 0.000 0.620 345 A CB -0.903 18.139 19.000 0.070 0.000 0.819 345 A HN 0.489 nan 8.150 nan 0.000 0.442 346 A N -0.721 122.159 122.820 0.100 0.000 1.902 346 A HA -0.219 4.103 4.320 0.004 0.000 0.217 346 A C 2.125 179.743 177.584 0.057 0.000 1.181 346 A CA 1.664 53.750 52.037 0.083 0.000 0.623 346 A CB -0.602 18.429 19.000 0.053 0.000 0.818 346 A HN 0.652 nan 8.150 nan 0.000 0.443 347 Q N -0.602 119.215 119.800 0.028 0.000 2.061 347 Q HA -0.162 4.180 4.340 0.004 0.000 0.204 347 Q C 2.057 178.069 176.000 0.020 0.000 0.984 347 Q CA 1.729 57.542 55.803 0.016 0.000 0.846 347 Q CB -0.346 28.388 28.738 -0.007 0.000 0.902 347 Q HN 0.758 nan 8.270 nan 0.000 0.421 348 I N 0.365 120.974 120.570 0.066 0.000 2.315 348 I HA -0.242 3.930 4.170 0.004 0.000 0.248 348 I C 2.384 178.498 176.117 -0.005 0.000 1.117 348 I CA 0.826 62.171 61.300 0.076 0.000 1.404 348 I CB -0.348 37.779 38.000 0.213 0.000 1.071 348 I HN 0.149 nan 8.210 nan 0.000 0.419 349 A N 0.211 123.044 122.820 0.021 0.000 1.933 349 A HA -0.257 4.065 4.320 0.004 0.000 0.218 349 A C 2.302 179.812 177.584 -0.123 0.000 1.175 349 A CA 1.824 53.756 52.037 -0.174 0.000 0.628 349 A CB -0.578 18.364 19.000 -0.096 0.000 0.814 349 A HN 0.485 nan 8.150 nan 0.000 0.444 350 E N -0.554 119.611 120.200 -0.059 0.000 2.051 350 E HA -0.130 4.222 4.350 0.004 0.000 0.192 350 E C 2.105 178.625 176.600 -0.134 0.000 0.991 350 E CA 1.079 57.450 56.400 -0.049 0.000 0.799 350 E CB -0.429 29.270 29.700 -0.001 0.000 0.748 350 E HN 0.508 nan 8.360 nan 0.000 0.449 351 G N 0.751 109.449 108.800 -0.169 0.000 2.422 351 G HA2 -0.235 3.728 3.960 0.004 0.000 0.218 351 G HA3 -0.235 3.728 3.960 0.004 0.000 0.218 351 G C 1.477 176.240 174.900 -0.229 0.000 1.146 351 G CA 0.790 45.746 45.100 -0.240 0.000 0.769 351 G HN 0.182 nan 8.290 nan 0.000 0.547 352 M N 1.073 120.449 119.600 -0.373 0.000 2.319 352 M HA 0.160 4.642 4.480 0.004 0.000 0.265 352 M C 2.893 178.880 176.300 -0.522 0.000 1.068 352 M CA 0.799 55.669 55.300 -0.717 0.000 1.118 352 M CB -0.998 30.621 32.600 -1.634 0.000 1.395 352 M HN 0.320 nan 8.290 nan 0.000 0.435 353 A N -0.376 122.313 122.820 -0.218 0.000 1.930 353 A HA -0.179 4.143 4.320 0.004 0.000 0.217 353 A C 2.076 179.663 177.584 0.005 0.000 1.175 353 A CA 1.156 53.192 52.037 -0.002 0.000 0.627 353 A CB -0.937 18.090 19.000 0.046 0.000 0.815 353 A HN 0.427 nan 8.150 nan 0.000 0.443 354 F N 0.591 120.434 119.950 -0.179 0.000 2.113 354 F HA -0.108 4.420 4.527 0.002 0.000 0.297 354 F C 1.922 177.671 175.800 -0.086 0.000 1.103 354 F CA 1.469 59.379 58.000 -0.150 0.000 1.248 354 F CB -0.284 38.497 39.000 -0.365 0.000 0.999 354 F HN 0.169 nan 8.300 nan 0.000 0.475 355 I N 0.450 120.914 120.570 -0.176 0.000 2.208 355 I HA -0.323 3.849 4.170 0.004 0.000 0.245 355 I C 2.535 178.575 176.117 -0.130 0.000 1.097 355 I CA 2.004 63.207 61.300 -0.162 0.000 1.363 355 I CB -0.558 37.443 38.000 0.001 0.000 1.051 355 I HN 0.326 nan 8.210 nan 0.000 0.413 356 E N 0.850 121.001 120.200 -0.083 0.000 2.051 356 E HA -0.300 4.052 4.350 0.004 0.000 0.192 356 E C 2.152 178.730 176.600 -0.036 0.000 0.991 356 E CA 1.293 57.703 56.400 0.016 0.000 0.799 356 E CB -0.087 29.700 29.700 0.146 0.000 0.748 356 E HN 0.292 nan 8.360 nan 0.000 0.449 357 E N 0.412 120.558 120.200 -0.091 0.000 2.265 357 E HA -0.175 4.177 4.350 0.004 0.000 0.196 357 E C 1.384 177.890 176.600 -0.158 0.000 0.996 357 E CA 0.714 57.054 56.400 -0.099 0.000 0.832 357 E CB 0.140 29.791 29.700 -0.082 0.000 0.756 357 E HN 0.135 nan 8.360 nan 0.000 0.491 358 R N 0.732 121.074 120.500 -0.262 0.000 2.334 358 R HA 0.092 4.434 4.340 0.004 0.000 0.216 358 R C 0.104 176.353 176.300 -0.085 0.000 0.905 358 R CA -0.146 55.814 56.100 -0.233 0.000 1.064 358 R CB -0.506 29.546 30.300 -0.415 0.000 1.046 358 R HN 0.079 nan 8.270 nan 0.000 0.508 359 N N 0.432 119.106 118.700 -0.042 0.000 2.756 359 N HA -0.259 4.483 4.740 0.004 0.000 0.248 359 N C -1.017 174.528 175.510 0.058 0.000 1.062 359 N CA 0.821 53.874 53.050 0.006 0.000 0.696 359 N CB -1.639 36.849 38.487 0.001 0.000 0.946 359 N HN 0.359 nan 8.380 nan 0.000 0.548 360 Y N 0.063 120.317 120.300 -0.077 0.000 2.549 360 Y HA 0.764 5.316 4.550 0.003 0.000 0.339 360 Y C -0.227 175.662 175.900 -0.017 0.000 1.053 360 Y CA -1.114 56.949 58.100 -0.063 0.000 1.105 360 Y CB 1.164 39.564 38.460 -0.100 0.000 1.258 360 Y HN 0.092 nan 8.280 nan 0.000 0.478 361 I N 4.591 124.565 120.570 -0.994 0.000 2.466 361 I HA 0.205 4.377 4.170 0.004 0.000 0.289 361 I C 0.627 176.228 176.117 -0.860 0.000 1.026 361 I CA -0.710 60.236 61.300 -0.591 0.000 1.078 361 I CB 1.787 39.628 38.000 -0.264 0.000 1.249 361 I HN 0.755 nan 8.210 nan 0.000 0.429 362 H N 6.421 125.263 119.070 -0.379 0.000 2.333 362 H HA 0.051 4.609 4.556 0.003 0.000 0.302 362 H C 1.018 176.273 175.328 -0.121 0.000 1.075 362 H CA 1.936 57.890 56.048 -0.158 0.000 1.348 362 H CB 0.472 30.227 29.762 -0.013 0.000 1.393 362 H HN 0.646 nan 8.280 nan 0.000 0.509 363 R N -0.938 119.642 120.500 0.133 0.000 3.749 363 R HA -0.169 4.173 4.340 0.004 0.000 0.476 363 R C -0.400 176.025 176.300 0.208 0.000 0.814 363 R CA 1.313 57.476 56.100 0.106 0.000 1.494 363 R CB -1.403 28.757 30.300 -0.234 0.000 2.164 363 R HN 0.322 nan 8.270 nan 0.000 0.473 364 D N 0.274 120.924 120.400 0.416 0.000 3.007 364 D HA 0.124 4.766 4.640 0.004 0.000 0.363 364 D C -1.107 175.330 176.300 0.228 0.000 1.474 364 D CA -0.373 53.797 54.000 0.285 0.000 0.767 364 D CB 0.317 41.197 40.800 0.134 0.000 1.227 364 D HN 0.022 nan 8.370 nan 0.000 0.471 365 L N 2.812 124.100 121.223 0.109 0.000 2.515 365 L HA 0.295 4.638 4.340 0.004 0.000 0.281 365 L C 0.091 176.972 176.870 0.018 0.000 1.131 365 L CA 0.635 55.379 54.840 -0.161 0.000 0.905 365 L CB -0.459 41.571 42.059 -0.048 0.000 1.246 365 L HN 0.201 nan 8.230 nan 0.000 0.463 366 R N 3.374 123.821 120.500 -0.089 0.000 2.764 366 R HA 0.750 5.092 4.340 0.004 0.000 0.270 366 R C 0.382 176.659 176.300 -0.039 0.000 1.014 366 R CA -0.377 55.652 56.100 -0.117 0.000 0.904 366 R CB 0.661 30.544 30.300 -0.695 0.000 1.236 366 R HN 0.236 nan 8.270 nan 0.000 0.466 367 A N 1.085 123.936 122.820 0.052 0.000 1.986 367 A HA -0.166 4.156 4.320 0.004 0.000 0.220 367 A C 2.142 179.769 177.584 0.071 0.000 1.171 367 A CA 2.151 54.234 52.037 0.077 0.000 0.640 367 A CB -0.939 18.135 19.000 0.123 0.000 0.811 367 A HN 0.863 nan 8.150 nan 0.000 0.451 368 A N -0.381 122.455 122.820 0.028 0.000 2.019 368 A HA -0.123 4.199 4.320 0.004 0.000 0.219 368 A C 1.524 179.263 177.584 0.258 0.000 1.164 368 A CA 1.448 53.542 52.037 0.096 0.000 0.644 368 A CB -0.335 18.669 19.000 0.006 0.000 0.805 368 A HN 0.502 nan 8.150 nan 0.000 0.449 369 N N 0.033 118.796 118.700 0.105 0.000 2.320 369 N HA 0.214 4.956 4.740 0.004 0.000 0.237 369 N C -0.825 174.649 175.510 -0.060 0.000 1.129 369 N CA 0.153 53.187 53.050 -0.027 0.000 0.854 369 N CB 0.568 39.007 38.487 -0.080 0.000 1.083 369 N HN 0.224 nan 8.380 nan 0.000 0.504 370 I N 1.597 122.198 120.570 0.051 0.000 2.406 370 I HA 0.368 4.540 4.170 0.004 0.000 0.290 370 I C 0.092 176.253 176.117 0.072 0.000 0.999 370 I CA -0.556 60.761 61.300 0.028 0.000 1.124 370 I CB 1.824 39.844 38.000 0.033 0.000 1.289 370 I HN -0.221 nan 8.210 nan 0.000 0.441 371 L N 6.032 127.275 121.223 0.033 0.000 2.334 371 L HA 0.632 4.974 4.340 0.004 0.000 0.275 371 L C -0.368 176.465 176.870 -0.062 0.000 1.036 371 L CA -0.957 53.893 54.840 0.016 0.000 0.807 371 L CB 2.149 44.218 42.059 0.016 0.000 1.231 371 L HN 0.201 nan 8.230 nan 0.000 0.438 372 V N 0.997 120.833 119.914 -0.131 0.000 2.513 372 V HA 0.403 4.525 4.120 0.004 0.000 0.299 372 V C 0.241 176.169 176.094 -0.276 0.000 1.035 372 V CA -0.583 61.571 62.300 -0.244 0.000 0.889 372 V CB 1.759 33.308 31.823 -0.457 0.000 0.988 372 V HN 0.934 nan 8.190 nan 0.000 0.440 373 S N 2.141 117.699 115.700 -0.237 0.000 2.713 373 S HA 0.224 4.696 4.470 0.004 0.000 0.277 373 S C 0.969 175.442 174.600 -0.212 0.000 1.168 373 S CA 0.002 58.082 58.200 -0.199 0.000 0.994 373 S CB 1.068 64.193 63.200 -0.125 0.000 1.054 373 S HN 0.860 nan 8.310 nan 0.000 0.555 374 D N -0.004 120.312 120.400 -0.139 0.000 2.219 374 D HA -0.150 4.492 4.640 0.004 0.000 0.205 374 D C 1.494 177.750 176.300 -0.074 0.000 0.970 374 D CA 1.602 55.544 54.000 -0.097 0.000 0.851 374 D CB -0.930 39.849 40.800 -0.035 0.000 0.943 374 D HN 0.696 nan 8.370 nan 0.000 0.488 375 T N -1.221 113.293 114.554 -0.066 0.000 3.219 375 T HA 0.246 4.598 4.350 0.004 0.000 0.249 375 T C 1.254 175.921 174.700 -0.055 0.000 1.099 375 T CA -0.401 61.676 62.100 -0.040 0.000 0.988 375 T CB -0.816 68.039 68.868 -0.022 0.000 0.999 375 T HN 0.296 nan 8.240 nan 0.000 0.550 376 L N 1.070 122.223 121.223 -0.117 0.000 3.597 376 L HA -0.170 4.172 4.340 0.004 0.000 0.440 376 L C 0.290 177.100 176.870 -0.100 0.000 1.277 376 L CA 0.293 55.046 54.840 -0.144 0.000 0.852 376 L CB -2.970 39.065 42.059 -0.041 0.000 1.708 376 L HN 0.696 nan 8.230 nan 0.000 0.885 377 S N -1.941 113.696 115.700 -0.104 0.000 2.578 377 S HA 0.785 5.257 4.470 0.004 0.000 0.301 377 S C -0.089 174.462 174.600 -0.082 0.000 1.091 377 S CA -0.798 57.359 58.200 -0.071 0.000 1.032 377 S CB 2.581 65.752 63.200 -0.048 0.000 1.064 377 S HN 0.269 nan 8.310 nan 0.000 0.508 378 C N 1.507 120.775 119.300 -0.053 0.000 2.397 378 C HA 0.765 5.227 4.460 0.004 0.000 0.343 378 C C 0.025 174.995 174.990 -0.034 0.000 1.188 378 C CA -0.749 58.242 59.018 -0.045 0.000 1.992 378 C CB 0.790 28.519 27.740 -0.019 0.000 2.358 378 C HN 0.921 nan 8.230 nan 0.000 0.518 379 K N 1.950 122.328 120.400 -0.037 0.000 2.464 379 K HA 0.551 4.873 4.320 0.004 0.000 0.253 379 K C -1.072 175.503 176.600 -0.042 0.000 0.933 379 K CA -0.543 55.722 56.287 -0.035 0.000 0.801 379 K CB 1.627 34.103 32.500 -0.039 0.000 1.271 379 K HN 0.445 nan 8.250 nan 0.000 0.430 380 I N 2.182 122.726 120.570 -0.044 0.000 2.575 380 I HA 0.347 4.519 4.170 0.004 0.000 0.285 380 I C 0.498 176.579 176.117 -0.061 0.000 1.085 380 I CA 0.161 61.434 61.300 -0.046 0.000 1.403 380 I CB 0.677 38.664 38.000 -0.022 0.000 1.409 380 I HN 0.793 nan 8.210 nan 0.000 0.557 381 A N 4.746 127.501 122.820 -0.109 0.000 2.524 381 A HA 0.757 5.079 4.320 0.004 0.000 0.289 381 A C -1.418 175.985 177.584 -0.302 0.000 1.248 381 A CA -0.383 51.490 52.037 -0.273 0.000 0.712 381 A CB 2.059 20.768 19.000 -0.484 0.000 1.312 381 A HN 0.597 nan 8.150 nan 0.000 0.441 382 D N -0.953 119.120 120.400 -0.544 0.000 2.333 382 D HA 0.375 5.017 4.640 0.004 0.000 0.225 382 D C -1.090 174.963 176.300 -0.411 0.000 1.345 382 D CA -0.313 53.428 54.000 -0.431 0.000 0.971 382 D CB 0.184 40.777 40.800 -0.345 0.000 1.451 382 D HN 0.161 nan 8.370 nan 0.000 0.561 383 F N 1.778 121.724 119.950 -0.007 0.000 2.804 383 F HA 0.294 4.823 4.527 0.004 0.000 0.303 383 F C 2.016 177.818 175.800 0.002 0.000 1.154 383 F CA 0.236 58.235 58.000 -0.001 0.000 1.401 383 F CB -0.268 38.738 39.000 0.010 0.000 1.106 383 F HN 0.605 nan 8.300 nan 0.000 0.568 384 G N 2.223 111.053 108.800 0.050 0.000 2.372 384 G HA2 -0.248 3.714 3.960 0.004 0.000 0.290 384 G HA3 -0.248 3.714 3.960 0.004 0.000 0.290 384 G C -0.006 174.951 174.900 0.094 0.000 0.965 384 G CA 0.617 45.726 45.100 0.015 0.000 1.263 384 G HN 0.512 nan 8.290 nan 0.000 0.498 402 F N 2.242 122.265 119.950 0.122 0.000 2.405 402 F HA 0.580 5.109 4.527 0.004 0.000 0.358 402 F C -1.083 174.821 175.800 0.174 0.000 1.151 402 F CA -2.297 55.802 58.000 0.165 0.000 1.161 402 F CB 0.322 39.492 39.000 0.283 0.000 1.245 402 F HN 0.544 nan 8.300 nan 0.000 0.545 403 P HA -0.218 nan 4.420 nan 0.000 0.262 403 P C 1.176 178.618 177.300 0.237 0.000 1.371 403 P CA 1.496 64.719 63.100 0.206 0.000 0.786 403 P CB -0.580 31.269 31.700 0.248 0.000 1.404 404 I N -3.033 117.643 120.570 0.177 0.000 4.817 404 I HA -0.518 3.654 4.170 0.004 0.000 0.041 404 I C 2.013 178.227 176.117 0.162 0.000 0.632 404 I CA 1.981 63.350 61.300 0.115 0.000 0.510 404 I CB -2.029 35.997 38.000 0.043 0.000 0.512 404 I HN 0.188 nan 8.210 nan 0.000 0.153 405 K N -0.338 120.162 120.400 0.167 0.000 2.259 405 K HA -0.223 4.100 4.320 0.004 0.000 0.206 405 K C 1.812 178.462 176.600 0.085 0.000 1.044 405 K CA 2.522 58.854 56.287 0.074 0.000 0.931 405 K CB -0.210 32.198 32.500 -0.153 0.000 0.726 405 K HN 0.616 nan 8.250 nan 0.000 0.467 406 W N 0.466 121.927 121.300 0.268 0.000 3.058 406 W HA 0.097 4.759 4.660 0.003 0.000 0.306 406 W C 0.102 176.816 176.519 0.325 0.000 1.188 406 W CA -0.147 57.393 57.345 0.326 0.000 1.651 406 W CB 0.413 30.029 29.460 0.260 0.000 1.051 406 W HN -0.181 nan 8.180 nan 0.000 0.592 407 T N 1.760 116.534 114.554 0.366 0.000 2.780 407 T HA 0.488 4.840 4.350 0.004 0.000 0.294 407 T C 0.452 174.957 174.700 -0.324 0.000 0.949 407 T CA -0.266 61.894 62.100 0.099 0.000 1.074 407 T CB 1.874 70.809 68.868 0.112 0.000 0.910 407 T HN -0.024 nan 8.240 nan 0.000 0.501 408 A N 5.493 127.905 122.820 -0.680 0.000 2.425 408 A HA 0.387 4.709 4.320 0.004 0.000 0.242 408 A C -1.108 175.962 177.584 -0.858 0.000 1.077 408 A CA -1.211 49.991 52.037 -1.391 0.000 0.781 408 A CB -0.201 18.204 19.000 -0.992 0.000 1.020 408 A HN 0.520 nan 8.150 nan 0.000 0.494 409 P HA -0.260 nan 4.420 nan 0.000 0.213 409 P C 1.447 178.498 177.300 -0.416 0.000 1.176 409 P CA 1.877 64.674 63.100 -0.505 0.000 0.919 409 P CB -0.003 31.455 31.700 -0.403 0.000 0.791 410 E N 0.034 120.031 120.200 -0.338 0.000 2.267 410 E HA -0.185 4.167 4.350 0.004 0.000 0.197 410 E C 1.694 178.135 176.600 -0.265 0.000 0.998 410 E CA 1.821 58.101 56.400 -0.200 0.000 0.830 410 E CB -0.915 28.768 29.700 -0.029 0.000 0.751 410 E HN 0.199 nan 8.360 nan 0.000 0.491 411 A N 1.481 124.035 122.820 -0.444 0.000 1.903 411 A HA 0.109 4.432 4.320 0.004 0.000 0.213 411 A C 2.382 179.720 177.584 -0.409 0.000 1.185 411 A CA 0.701 52.337 52.037 -0.668 0.000 0.628 411 A CB -0.420 17.893 19.000 -1.144 0.000 0.830 411 A HN 0.211 nan 8.150 nan 0.000 0.446 412 I N 0.183 120.552 120.570 -0.334 0.000 2.394 412 I HA -0.254 3.918 4.170 0.004 0.000 0.251 412 I C 1.985 177.972 176.117 -0.216 0.000 1.136 412 I CA 1.484 62.664 61.300 -0.201 0.000 1.425 412 I CB -0.369 37.511 38.000 -0.201 0.000 1.079 412 I HN 0.451 nan 8.210 nan 0.000 0.425 413 N N -0.951 117.535 118.700 -0.357 0.000 2.402 413 N HA -0.050 4.692 4.740 0.004 0.000 0.174 413 N C 0.809 175.993 175.510 -0.543 0.000 1.027 413 N CA 0.649 53.388 53.050 -0.517 0.000 0.891 413 N CB 0.339 38.350 38.487 -0.793 0.000 1.016 413 N HN 0.237 nan 8.380 nan 0.000 0.439 414 Y N -0.825 119.424 120.300 -0.086 0.000 2.527 414 Y HA 0.358 4.910 4.550 0.003 0.000 0.247 414 Y C 1.451 177.338 175.900 -0.021 0.000 1.138 414 Y CA -0.425 57.644 58.100 -0.053 0.000 1.228 414 Y CB 0.501 38.923 38.460 -0.062 0.000 1.252 414 Y HN -0.026 nan 8.280 nan 0.000 0.531 415 G N 1.231 110.076 108.800 0.074 0.000 2.166 415 G HA2 -0.322 3.640 3.960 0.004 0.000 0.260 415 G HA3 -0.322 3.640 3.960 0.004 0.000 0.260 415 G C 0.318 175.358 174.900 0.233 0.000 0.986 415 G CA 0.700 45.914 45.100 0.191 0.000 0.683 415 G HN 0.445 nan 8.290 nan 0.000 0.527 416 T N -1.003 113.583 114.554 0.053 0.000 2.723 416 T HA 0.641 4.993 4.350 0.004 0.000 0.297 416 T C -0.211 174.432 174.700 -0.094 0.000 0.925 416 T CA -0.650 61.486 62.100 0.060 0.000 1.030 416 T CB 0.762 69.656 68.868 0.044 0.000 0.905 416 T HN 0.233 nan 8.240 nan 0.000 0.502 417 F N 2.805 122.761 119.950 0.009 0.000 2.436 417 F HA 0.653 5.182 4.527 0.003 0.000 0.340 417 F C 1.139 176.937 175.800 -0.002 0.000 1.113 417 F CA -0.539 57.464 58.000 0.005 0.000 1.022 417 F CB 2.198 41.193 39.000 -0.009 0.000 1.128 417 F HN 0.897 nan 8.300 nan 0.000 0.466 418 T N -0.589 114.055 114.554 0.151 0.000 2.696 418 T HA 0.363 4.715 4.350 0.004 0.000 0.291 418 T C 0.339 175.115 174.700 0.126 0.000 1.095 418 T CA -0.605 61.555 62.100 0.100 0.000 1.026 418 T CB 1.038 69.943 68.868 0.061 0.000 1.390 418 T HN 0.365 nan 8.240 nan 0.000 0.513 419 I N 0.648 121.287 120.570 0.115 0.000 2.756 419 I HA 0.102 4.274 4.170 0.004 0.000 0.262 419 I C 1.815 178.054 176.117 0.205 0.000 1.225 419 I CA 1.203 62.620 61.300 0.196 0.000 1.472 419 I CB -0.509 37.605 38.000 0.191 0.000 1.094 419 I HN 0.475 nan 8.210 nan 0.000 0.454 420 K N 0.169 120.640 120.400 0.119 0.000 2.228 420 K HA 0.075 4.397 4.320 0.004 0.000 0.202 420 K C 2.147 178.843 176.600 0.160 0.000 1.051 420 K CA 1.273 57.614 56.287 0.090 0.000 0.960 420 K CB -0.505 32.029 32.500 0.057 0.000 0.743 420 K HN 0.502 nan 8.250 nan 0.000 0.458 421 S N 0.792 116.590 115.700 0.163 0.000 2.470 421 S HA -0.024 4.448 4.470 0.004 0.000 0.225 421 S C 1.345 176.149 174.600 0.340 0.000 1.006 421 S CA 0.488 58.797 58.200 0.182 0.000 0.934 421 S CB 0.012 63.209 63.200 -0.005 0.000 0.778 421 S HN 0.114 nan 8.310 nan 0.000 0.517 422 D N 1.931 122.547 120.400 0.361 0.000 2.144 422 D HA 0.007 4.649 4.640 0.004 0.000 0.200 422 D C 2.060 178.711 176.300 0.585 0.000 0.978 422 D CA 0.686 54.968 54.000 0.470 0.000 0.833 422 D CB -0.390 40.694 40.800 0.473 0.000 0.961 422 D HN 0.258 nan 8.370 nan 0.000 0.470 423 V N 1.028 121.173 119.914 0.386 0.000 2.392 423 V HA -0.205 3.917 4.120 0.004 0.000 0.249 423 V C 2.132 178.432 176.094 0.343 0.000 1.059 423 V CA 1.254 63.617 62.300 0.106 0.000 1.051 423 V CB -0.350 31.351 31.823 -0.204 0.000 0.658 423 V HN 0.395 nan 8.190 nan 0.000 0.455 424 W N 0.332 121.778 121.300 0.243 0.000 2.379 424 W HA -0.168 4.494 4.660 0.003 0.000 0.307 424 W C 2.734 179.517 176.519 0.440 0.000 1.200 424 W CA 1.942 59.499 57.345 0.352 0.000 1.297 424 W CB -0.597 29.033 29.460 0.283 0.000 1.140 424 W HN 0.320 nan 8.180 nan 0.000 0.507 425 S N 0.299 116.462 115.700 0.770 0.000 2.370 425 S HA -0.255 4.217 4.470 0.004 0.000 0.226 425 S C 1.825 176.768 174.600 0.572 0.000 1.033 425 S CA 1.638 60.254 58.200 0.693 0.000 1.011 425 S CB -0.969 62.574 63.200 0.572 0.000 0.852 425 S HN 0.265 nan 8.310 nan 0.000 0.457 426 F N 2.140 122.312 119.950 0.370 0.000 2.126 426 F HA 0.015 4.545 4.527 0.005 0.000 0.299 426 F C 2.218 178.122 175.800 0.173 0.000 1.096 426 F CA 1.529 59.694 58.000 0.275 0.000 1.255 426 F CB -1.036 38.168 39.000 0.340 0.000 0.997 426 F HN 0.256 nan 8.300 nan 0.000 0.479 427 G N 0.941 109.818 108.800 0.128 0.000 2.442 427 G HA2 -0.237 3.725 3.960 0.004 0.000 0.219 427 G HA3 -0.237 3.725 3.960 0.004 0.000 0.219 427 G C 1.633 176.574 174.900 0.067 0.000 1.141 427 G CA 1.134 46.111 45.100 -0.203 0.000 0.763 427 G HN 0.377 nan 8.290 nan 0.000 0.554 428 I N 0.566 121.324 120.570 0.313 0.000 2.286 428 I HA -0.015 4.157 4.170 0.004 0.000 0.245 428 I C 2.638 178.823 176.117 0.113 0.000 1.104 428 I CA 0.549 61.958 61.300 0.181 0.000 1.397 428 I CB -1.134 36.898 38.000 0.052 0.000 1.072 428 I HN 0.183 nan 8.210 nan 0.000 0.417 429 L N 0.382 121.701 121.223 0.160 0.000 2.079 429 L HA -0.234 4.108 4.340 0.004 0.000 0.210 429 L C 2.423 179.238 176.870 -0.092 0.000 1.081 429 L CA 1.135 56.034 54.840 0.098 0.000 0.752 429 L CB -0.113 41.957 42.059 0.018 0.000 0.896 429 L HN 0.120 nan 8.230 nan 0.000 0.433 430 L N -0.100 120.965 121.223 -0.262 0.000 2.131 430 L HA -0.183 4.159 4.340 0.004 0.000 0.210 430 L C 2.808 179.612 176.870 -0.111 0.000 1.092 430 L CA 2.314 56.999 54.840 -0.258 0.000 0.759 430 L CB -1.615 40.240 42.059 -0.339 0.000 0.903 430 L HN 0.549 nan 8.230 nan 0.000 0.435 431 T N -4.284 110.242 114.554 -0.047 0.000 2.857 431 T HA -0.132 4.220 4.350 0.004 0.000 0.266 431 T C 1.657 176.340 174.700 -0.027 0.000 1.048 431 T CA 0.987 63.072 62.100 -0.025 0.000 1.139 431 T CB -0.244 68.602 68.868 -0.037 0.000 0.874 431 T HN 0.380 nan 8.240 nan 0.000 0.455 432 E N 1.031 121.237 120.200 0.010 0.000 2.077 432 E HA -0.008 4.344 4.350 0.004 0.000 0.193 432 E C 2.213 178.807 176.600 -0.009 0.000 0.989 432 E CA 1.247 57.677 56.400 0.050 0.000 0.800 432 E CB -0.352 29.440 29.700 0.154 0.000 0.746 432 E HN 0.539 nan 8.360 nan 0.000 0.452 433 I N 0.658 121.201 120.570 -0.045 0.000 2.099 433 I HA -0.252 3.920 4.170 0.004 0.000 0.239 433 I C 2.580 178.577 176.117 -0.199 0.000 1.066 433 I CA 0.869 62.109 61.300 -0.100 0.000 1.324 433 I CB -0.335 37.607 38.000 -0.097 0.000 1.037 433 I HN 0.030 nan 8.210 nan 0.000 0.401 434 V N 0.945 120.767 119.914 -0.153 0.000 2.594 434 V HA -0.202 3.921 4.120 0.004 0.000 0.253 434 V C 2.120 178.116 176.094 -0.163 0.000 1.069 434 V CA 2.397 64.598 62.300 -0.165 0.000 1.082 434 V CB -0.619 31.154 31.823 -0.083 0.000 0.680 434 V HN 0.689 nan 8.190 nan 0.000 0.469 435 T N -3.710 110.784 114.554 -0.099 0.000 3.186 435 T HA 0.149 4.501 4.350 0.004 0.000 0.257 435 T C 0.595 175.335 174.700 0.067 0.000 1.029 435 T CA 0.047 62.146 62.100 -0.001 0.000 0.916 435 T CB -0.480 68.393 68.868 0.009 0.000 1.041 435 T HN 0.634 nan 8.240 nan 0.000 0.562 436 H N 0.986 120.051 119.070 -0.008 0.000 2.713 436 H HA -0.206 4.352 4.556 0.004 0.000 0.311 436 H C 1.529 176.858 175.328 0.003 0.000 1.175 436 H CA 1.126 57.164 56.048 -0.016 0.000 1.143 436 H CB -1.759 27.979 29.762 -0.041 0.000 1.434 436 H HN 0.924 nan 8.280 nan 0.000 0.418 437 G N -0.200 108.646 108.800 0.076 0.000 2.175 437 G HA2 -0.321 3.641 3.960 0.004 0.000 0.244 437 G HA3 -0.321 3.641 3.960 0.004 0.000 0.244 437 G C 0.394 175.356 174.900 0.103 0.000 0.982 437 G CA 0.326 45.484 45.100 0.097 0.000 0.641 437 G HN 0.655 nan 8.290 nan 0.000 0.527 438 R N 0.463 121.012 120.500 0.082 0.000 2.590 438 R HA 0.496 4.838 4.340 0.004 0.000 0.274 438 R C 0.911 177.258 176.300 0.078 0.000 1.061 438 R CA -0.558 55.584 56.100 0.070 0.000 1.081 438 R CB 0.118 30.444 30.300 0.043 0.000 0.984 438 R HN 0.282 nan 8.270 nan 0.000 0.448 439 I N 6.622 127.246 120.570 0.090 0.000 2.775 439 I HA 0.004 4.176 4.170 0.004 0.000 0.290 439 I C -1.472 174.624 176.117 -0.035 0.000 1.203 439 I CA -1.246 60.109 61.300 0.092 0.000 1.433 439 I CB 0.551 38.620 38.000 0.116 0.000 1.354 439 I HN 0.545 nan 8.210 nan 0.000 0.579 440 P HA -0.051 nan 4.420 nan 0.000 0.270 440 P C -0.983 176.194 177.300 -0.206 0.000 1.223 440 P CA -0.009 62.871 63.100 -0.368 0.000 0.785 440 P CB 0.205 31.488 31.700 -0.695 0.000 0.923 441 Y N -2.320 117.882 120.300 -0.163 0.000 2.987 441 Y HA -0.151 4.401 4.550 0.004 0.000 0.177 441 Y C -1.798 174.057 175.900 -0.076 0.000 1.560 441 Y CA -0.279 57.748 58.100 -0.121 0.000 0.893 441 Y CB -2.927 35.449 38.460 -0.140 0.000 1.372 441 Y HN 0.392 nan 8.280 nan 0.000 0.397 442 P HA 0.173 nan 4.420 nan 0.000 0.258 442 P C 1.058 178.381 177.300 0.038 0.000 1.187 442 P CA 2.124 65.240 63.100 0.026 0.000 0.767 442 P CB 0.474 32.175 31.700 0.002 0.000 0.770 443 G N 2.519 111.342 108.800 0.038 0.000 2.148 443 G HA2 -0.286 3.676 3.960 0.004 0.000 0.254 443 G HA3 -0.286 3.676 3.960 0.004 0.000 0.254 443 G C 0.033 174.951 174.900 0.030 0.000 0.981 443 G CA -0.204 44.915 45.100 0.031 0.000 0.670 443 G HN 0.456 nan 8.290 nan 0.000 0.528 444 M N 1.415 121.039 119.600 0.040 0.000 2.436 444 M HA 0.503 4.985 4.480 0.004 0.000 0.331 444 M C 0.933 177.232 176.300 -0.002 0.000 1.135 444 M CA -0.264 55.046 55.300 0.015 0.000 0.987 444 M CB 1.892 34.499 32.600 0.012 0.000 1.687 444 M HN 0.340 nan 8.290 nan 0.000 0.445 445 T N -1.705 112.838 114.554 -0.019 0.000 2.847 445 T HA 0.307 4.659 4.350 0.004 0.000 0.279 445 T C 0.920 175.586 174.700 -0.056 0.000 0.984 445 T CA -0.861 61.228 62.100 -0.019 0.000 0.988 445 T CB 0.678 69.538 68.868 -0.014 0.000 1.040 445 T HN 0.602 nan 8.240 nan 0.000 0.528 446 N N 1.802 120.477 118.700 -0.042 0.000 2.043 446 N HA -0.052 4.691 4.740 0.004 0.000 0.193 446 N C -0.847 174.605 175.510 -0.096 0.000 1.037 446 N CA 1.368 54.377 53.050 -0.069 0.000 0.851 446 N CB -1.660 36.813 38.487 -0.022 0.000 1.027 446 N HN 0.588 nan 8.380 nan 0.000 0.422 447 P HA -0.093 nan 4.420 nan 0.000 0.219 447 P C 1.047 178.293 177.300 -0.090 0.000 1.146 447 P CA 1.285 64.340 63.100 -0.074 0.000 0.808 447 P CB -0.009 31.661 31.700 -0.051 0.000 0.779 448 E N -0.313 119.834 120.200 -0.088 0.000 2.072 448 E HA -0.082 4.270 4.350 0.004 0.000 0.191 448 E C 2.102 178.617 176.600 -0.142 0.000 0.985 448 E CA 0.881 57.228 56.400 -0.088 0.000 0.801 448 E CB -0.451 29.213 29.700 -0.061 0.000 0.750 448 E HN 0.048 nan 8.360 nan 0.000 0.452 449 V N 1.758 121.535 119.914 -0.229 0.000 2.343 449 V HA -0.255 3.867 4.120 0.004 0.000 0.247 449 V C 2.264 178.182 176.094 -0.293 0.000 1.051 449 V CA 1.404 63.454 62.300 -0.416 0.000 1.036 449 V CB -0.402 31.016 31.823 -0.676 0.000 0.654 449 V HN 0.280 nan 8.190 nan 0.000 0.451 450 I N 0.241 120.686 120.570 -0.209 0.000 2.163 450 I HA -0.332 3.840 4.170 0.004 0.000 0.243 450 I C 3.072 179.108 176.117 -0.135 0.000 1.085 450 I CA 2.152 63.356 61.300 -0.160 0.000 1.347 450 I CB -0.963 36.959 38.000 -0.130 0.000 1.044 450 I HN 0.477 nan 8.210 nan 0.000 0.408 451 Q N 0.904 120.629 119.800 -0.123 0.000 2.124 451 Q HA -0.248 4.094 4.340 0.004 0.000 0.202 451 Q C 1.833 177.750 176.000 -0.139 0.000 0.977 451 Q CA 2.172 57.905 55.803 -0.117 0.000 0.850 451 Q CB -1.192 27.486 28.738 -0.100 0.000 0.901 451 Q HN 0.557 nan 8.270 nan 0.000 0.429 452 N N 0.216 118.843 118.700 -0.121 0.000 2.084 452 N HA -0.036 4.706 4.740 0.004 0.000 0.190 452 N C 1.737 177.211 175.510 -0.059 0.000 1.030 452 N CA 1.543 54.540 53.050 -0.089 0.000 0.849 452 N CB -0.198 38.310 38.487 0.035 0.000 1.012 452 N HN 0.530 nan 8.380 nan 0.000 0.423 453 L N 0.701 121.898 121.223 -0.044 0.000 2.046 453 L HA -0.140 4.202 4.340 0.004 0.000 0.208 453 L C 2.052 178.920 176.870 -0.004 0.000 1.077 453 L CA 1.219 56.073 54.840 0.024 0.000 0.747 453 L CB -0.418 41.659 42.059 0.029 0.000 0.896 453 L HN 0.255 nan 8.230 nan 0.000 0.432 454 E N 0.046 120.206 120.200 -0.066 0.000 2.110 454 E HA -0.201 4.152 4.350 0.004 0.000 0.193 454 E C 2.268 178.819 176.600 -0.081 0.000 0.988 454 E CA 0.898 57.255 56.400 -0.072 0.000 0.804 454 E CB 0.026 29.671 29.700 -0.092 0.000 0.745 454 E HN 0.388 nan 8.360 nan 0.000 0.458 455 R N -1.007 119.404 120.500 -0.149 0.000 2.276 455 R HA -0.008 4.334 4.340 0.004 0.000 0.203 455 R C 1.209 177.436 176.300 -0.121 0.000 1.017 455 R CA 0.622 56.590 56.100 -0.219 0.000 1.010 455 R CB 0.369 30.364 30.300 -0.508 0.000 0.900 455 R HN 0.285 nan 8.270 nan 0.000 0.469 456 G N -0.814 107.980 108.800 -0.010 0.000 2.179 456 G HA2 -0.240 3.722 3.960 0.004 0.000 0.220 456 G HA3 -0.240 3.722 3.960 0.004 0.000 0.220 456 G C -0.278 174.773 174.900 0.252 0.000 0.990 456 G CA -0.512 44.654 45.100 0.111 0.000 0.646 456 G HN 0.119 nan 8.290 nan 0.000 0.517 457 Y N 1.069 121.396 120.300 0.045 0.000 2.304 457 Y HA 0.759 5.311 4.550 0.003 0.000 0.327 457 Y C 1.182 177.112 175.900 0.051 0.000 1.209 457 Y CA -0.975 57.154 58.100 0.049 0.000 1.299 457 Y CB 0.711 39.189 38.460 0.030 0.000 1.249 457 Y HN 0.093 nan 8.280 nan 0.000 0.519 458 R N 1.260 121.879 120.500 0.198 0.000 2.930 458 R HA 0.356 4.698 4.340 0.004 0.000 0.257 458 R C -0.328 176.013 176.300 0.068 0.000 1.107 458 R CA -1.490 54.648 56.100 0.063 0.000 0.999 458 R CB 1.493 31.847 30.300 0.090 0.000 1.209 458 R HN 0.772 nan 8.270 nan 0.000 0.486 459 M N 1.344 120.879 119.600 -0.109 0.000 2.245 459 M HA -0.024 4.458 4.480 0.004 0.000 0.335 459 M C -0.235 176.117 176.300 0.086 0.000 1.155 459 M CA 0.256 55.510 55.300 -0.077 0.000 1.055 459 M CB 0.532 32.792 32.600 -0.567 0.000 1.670 459 M HN 0.171 nan 8.290 nan 0.000 0.447 460 V N 6.283 126.215 119.914 0.030 0.000 2.763 460 V HA -0.011 4.111 4.120 0.004 0.000 0.306 460 V C 0.506 176.559 176.094 -0.068 0.000 1.059 460 V CA 0.135 62.422 62.300 -0.023 0.000 1.138 460 V CB 0.420 32.212 31.823 -0.052 0.000 0.940 460 V HN 0.823 nan 8.190 nan 0.000 0.489 461 R N 4.783 125.096 120.500 -0.312 0.000 2.486 461 R HA 0.068 4.410 4.340 0.004 0.000 0.303 461 R C -2.262 173.905 176.300 -0.223 0.000 0.958 461 R CA -0.876 54.882 56.100 -0.569 0.000 1.077 461 R CB -0.380 29.461 30.300 -0.766 0.000 0.921 461 R HN 0.516 nan 8.270 nan 0.000 0.406 462 P HA -0.052 nan 4.420 nan 0.000 0.270 462 P C -0.701 176.552 177.300 -0.079 0.000 1.223 462 P CA -0.052 63.009 63.100 -0.066 0.000 0.785 462 P CB 0.518 32.203 31.700 -0.025 0.000 0.923 463 D N 1.353 121.720 120.400 -0.055 0.000 2.455 463 D HA -0.012 4.630 4.640 0.004 0.000 0.241 463 D C 0.587 176.865 176.300 -0.036 0.000 1.138 463 D CA 0.557 54.528 54.000 -0.048 0.000 0.877 463 D CB -0.428 40.354 40.800 -0.029 0.000 1.187 463 D HN 0.426 nan 8.370 nan 0.000 0.451 464 N N -0.631 118.044 118.700 -0.042 0.000 2.708 464 N HA -0.222 4.520 4.740 0.004 0.000 0.251 464 N C -0.214 175.274 175.510 -0.037 0.000 1.123 464 N CA 0.185 53.216 53.050 -0.032 0.000 0.739 464 N CB -1.189 37.294 38.487 -0.007 0.000 1.113 464 N HN 0.400 nan 8.380 nan 0.000 0.561 465 C N 1.647 120.916 119.300 -0.053 0.000 2.394 465 C HA 0.342 4.804 4.460 0.004 0.000 0.362 465 C C -1.826 173.132 174.990 -0.053 0.000 1.268 465 C CA -1.781 57.210 59.018 -0.045 0.000 1.828 465 C CB -0.243 27.480 27.740 -0.028 0.000 2.442 465 C HN 0.154 nan 8.230 nan 0.000 0.549 466 P HA 0.056 nan 4.420 nan 0.000 0.261 466 P C 0.576 177.833 177.300 -0.073 0.000 1.183 466 P CA 0.641 63.688 63.100 -0.089 0.000 0.761 466 P CB 0.521 32.143 31.700 -0.130 0.000 0.785 467 E N 3.324 123.484 120.200 -0.067 0.000 2.171 467 E HA -0.252 4.100 4.350 0.004 0.000 0.197 467 E C 1.188 177.779 176.600 -0.015 0.000 0.997 467 E CA 1.756 58.151 56.400 -0.010 0.000 0.810 467 E CB -0.240 29.444 29.700 -0.026 0.000 0.738 467 E HN 0.510 nan 8.360 nan 0.000 0.467 468 E N -0.668 119.440 120.200 -0.154 0.000 2.150 468 E HA -0.150 4.202 4.350 0.004 0.000 0.193 468 E C 1.912 178.414 176.600 -0.162 0.000 0.985 468 E CA 0.895 57.152 56.400 -0.239 0.000 0.814 468 E CB -0.129 29.181 29.700 -0.649 0.000 0.752 468 E HN 0.237 nan 8.360 nan 0.000 0.466 469 L N 0.042 121.163 121.223 -0.170 0.000 2.072 469 L HA -0.148 4.195 4.340 0.004 0.000 0.205 469 L C 2.144 179.009 176.870 -0.009 0.000 1.079 469 L CA 1.578 56.407 54.840 -0.018 0.000 0.752 469 L CB -0.559 41.482 42.059 -0.030 0.000 0.906 469 L HN 0.107 nan 8.230 nan 0.000 0.436 470 Y N -0.026 120.207 120.300 -0.112 0.000 2.181 470 Y HA -0.250 4.303 4.550 0.004 0.000 0.288 470 Y C 2.481 178.298 175.900 -0.139 0.000 1.146 470 Y CA 1.904 59.933 58.100 -0.117 0.000 1.164 470 Y CB -0.150 38.269 38.460 -0.069 0.000 0.982 470 Y HN 0.315 nan 8.280 nan 0.000 0.515 471 Q N -0.413 119.316 119.800 -0.118 0.000 2.167 471 Q HA -0.132 4.210 4.340 0.004 0.000 0.202 471 Q C 2.341 178.219 176.000 -0.203 0.000 0.970 471 Q CA 1.191 56.890 55.803 -0.175 0.000 0.855 471 Q CB -0.657 28.070 28.738 -0.019 0.000 0.911 471 Q HN 0.525 nan 8.270 nan 0.000 0.438 472 L N 0.236 121.391 121.223 -0.114 0.000 2.093 472 L HA -0.096 4.246 4.340 0.004 0.000 0.208 472 L C 2.113 178.786 176.870 -0.328 0.000 1.085 472 L CA 1.450 56.238 54.840 -0.087 0.000 0.755 472 L CB -0.352 41.754 42.059 0.077 0.000 0.904 472 L HN 0.142 nan 8.230 nan 0.000 0.435 473 M N -1.358 117.911 119.600 -0.552 0.000 2.159 473 M HA -0.169 4.313 4.480 0.004 0.000 0.263 473 M C 2.244 177.666 176.300 -1.463 0.000 1.063 473 M CA 1.345 55.973 55.300 -1.121 0.000 1.110 473 M CB -0.466 31.337 32.600 -1.328 0.000 1.374 473 M HN 0.146 nan 8.290 nan 0.000 0.411 474 R N 0.717 120.652 120.500 -0.941 0.000 2.105 474 R HA -0.091 4.251 4.340 0.004 0.000 0.239 474 R C 2.108 178.191 176.300 -0.361 0.000 1.135 474 R CA 1.308 57.080 56.100 -0.546 0.000 0.967 474 R CB -0.829 29.258 30.300 -0.356 0.000 0.861 474 R HN 0.453 nan 8.270 nan 0.000 0.442 475 L N -0.196 120.833 121.223 -0.323 0.000 2.083 475 L HA -0.196 4.146 4.340 0.004 0.000 0.209 475 L C 2.558 179.303 176.870 -0.209 0.000 1.083 475 L CA 0.965 55.690 54.840 -0.191 0.000 0.752 475 L CB -0.522 41.464 42.059 -0.121 0.000 0.899 475 L HN 0.225 nan 8.230 nan 0.000 0.433 476 C N -1.167 117.904 119.300 -0.381 0.000 2.432 476 C HA -0.116 4.346 4.460 0.004 0.000 0.282 476 C C 1.691 176.546 174.990 -0.225 0.000 1.388 476 C CA -0.101 58.726 59.018 -0.318 0.000 1.777 476 C CB -0.991 26.480 27.740 -0.449 0.000 1.882 476 C HN 0.643 nan 8.230 nan 0.000 0.520 477 W N 1.425 122.483 121.300 -0.403 0.000 3.151 477 W HA 0.336 4.999 4.660 0.005 0.000 0.424 477 W C 0.528 176.959 176.519 -0.148 0.000 1.012 477 W CA -1.201 55.708 57.345 -0.727 0.000 2.018 477 W CB -1.001 27.890 29.460 -0.947 0.000 1.087 477 W HN 0.313 nan 8.180 nan 0.000 0.740 478 K N 0.950 121.457 120.400 0.177 0.000 2.382 478 K HA -0.014 4.308 4.320 0.004 0.000 0.275 478 K C 1.334 178.113 176.600 0.298 0.000 1.009 478 K CA 0.093 56.491 56.287 0.186 0.000 0.970 478 K CB 1.305 33.858 32.500 0.089 0.000 0.934 478 K HN -0.151 nan 8.250 nan 0.000 0.479 479 E N 3.087 123.427 120.200 0.232 0.000 2.048 479 E HA -0.223 4.129 4.350 0.004 0.000 0.202 479 E C -0.265 176.422 176.600 0.146 0.000 1.021 479 E CA 1.654 58.173 56.400 0.198 0.000 0.825 479 E CB 0.240 30.015 29.700 0.125 0.000 0.756 479 E HN 0.337 nan 8.360 nan 0.000 0.454 480 R N 0.390 120.953 120.500 0.104 0.000 2.347 480 R HA 0.089 4.431 4.340 0.004 0.000 0.304 480 R C -1.868 174.479 176.300 0.079 0.000 1.072 480 R CA -1.173 54.969 56.100 0.071 0.000 0.980 480 R CB 0.529 30.855 30.300 0.043 0.000 0.986 480 R HN 0.211 nan 8.270 nan 0.000 0.448 481 P HA -0.219 nan 4.420 nan 0.000 0.218 481 P C 0.870 178.193 177.300 0.037 0.000 1.148 481 P CA 1.154 64.294 63.100 0.065 0.000 0.822 481 P CB 0.213 31.936 31.700 0.038 0.000 0.784 482 E N -0.710 119.502 120.200 0.019 0.000 2.418 482 E HA -0.150 4.202 4.350 0.004 0.000 0.197 482 E C 0.612 177.204 176.600 -0.015 0.000 1.026 482 E CA 1.050 57.449 56.400 -0.002 0.000 0.862 482 E CB -0.861 28.836 29.700 -0.005 0.000 0.799 482 E HN 0.298 nan 8.360 nan 0.000 0.518 483 D N 0.922 121.321 120.400 -0.002 0.000 2.354 483 D HA 0.069 4.711 4.640 0.004 0.000 0.209 483 D C 0.292 176.568 176.300 -0.040 0.000 1.015 483 D CA 0.044 54.031 54.000 -0.021 0.000 0.867 483 D CB 0.253 41.053 40.800 -0.000 0.000 0.933 483 D HN 0.141 nan 8.370 nan 0.000 0.520 484 R N 1.878 122.366 120.500 -0.020 0.000 2.539 484 R HA 0.224 4.566 4.340 0.004 0.000 0.275 484 R C -2.017 174.214 176.300 -0.114 0.000 1.077 484 R CA -1.095 54.978 56.100 -0.045 0.000 1.097 484 R CB 0.315 30.623 30.300 0.014 0.000 1.018 484 R HN 0.047 nan 8.270 nan 0.000 0.483 485 P HA 0.014 nan 4.420 nan 0.000 0.277 485 P C -0.419 176.749 177.300 -0.220 0.000 1.276 485 P CA -0.340 62.641 63.100 -0.198 0.000 0.788 485 P CB 0.512 32.123 31.700 -0.148 0.000 1.114 486 T N -3.167 111.292 114.554 -0.157 0.000 2.881 486 T HA 0.306 4.658 4.350 0.004 0.000 0.278 486 T C 0.987 175.564 174.700 -0.204 0.000 0.982 486 T CA -0.309 61.696 62.100 -0.159 0.000 0.989 486 T CB 0.034 68.889 68.868 -0.022 0.000 1.058 486 T HN 0.112 nan 8.240 nan 0.000 0.529 487 F N 0.075 119.989 119.950 -0.060 0.000 2.325 487 F HA 0.109 4.637 4.527 0.002 0.000 0.299 487 F C 2.271 178.013 175.800 -0.097 0.000 1.090 487 F CA 0.856 58.768 58.000 -0.147 0.000 1.392 487 F CB -0.530 38.356 39.000 -0.190 0.000 1.053 487 F HN 0.699 nan 8.300 nan 0.000 0.521 488 D N -0.903 119.569 120.400 0.119 0.000 2.117 488 D HA -0.264 4.378 4.640 0.004 0.000 0.198 488 D C 2.165 178.495 176.300 0.049 0.000 0.982 488 D CA 1.185 55.230 54.000 0.075 0.000 0.828 488 D CB -0.302 40.543 40.800 0.075 0.000 0.967 488 D HN 0.318 nan 8.370 nan 0.000 0.464 489 Y N 0.730 120.996 120.300 -0.055 0.000 2.145 489 Y HA -0.096 4.455 4.550 0.002 0.000 0.286 489 Y C 2.028 177.871 175.900 -0.095 0.000 1.145 489 Y CA 1.492 59.546 58.100 -0.077 0.000 1.148 489 Y CB -0.417 37.988 38.460 -0.092 0.000 0.981 489 Y HN -0.000 nan 8.280 nan 0.000 0.507 490 L N 0.254 121.441 121.223 -0.060 0.000 2.012 490 L HA -0.290 4.052 4.340 0.004 0.000 0.210 490 L C 2.836 179.616 176.870 -0.151 0.000 1.073 490 L CA 2.034 56.796 54.840 -0.130 0.000 0.748 490 L CB -0.657 41.336 42.059 -0.111 0.000 0.891 490 L HN 0.216 nan 8.230 nan 0.000 0.431 491 R N -0.433 120.012 120.500 -0.091 0.000 2.083 491 R HA -0.212 4.130 4.340 0.004 0.000 0.237 491 R C 2.485 178.716 176.300 -0.115 0.000 1.137 491 R CA 2.000 58.066 56.100 -0.056 0.000 0.951 491 R CB -0.381 29.909 30.300 -0.018 0.000 0.851 491 R HN 0.205 nan 8.270 nan 0.000 0.434 492 S N -0.326 115.270 115.700 -0.174 0.000 2.370 492 S HA -0.102 4.370 4.470 0.004 0.000 0.226 492 S C 1.896 176.289 174.600 -0.345 0.000 1.033 492 S CA 1.489 59.557 58.200 -0.221 0.000 1.011 492 S CB -0.128 62.937 63.200 -0.225 0.000 0.852 492 S HN 0.288 nan 8.310 nan 0.000 0.457 493 V N 1.831 121.419 119.914 -0.543 0.000 2.323 493 V HA -0.080 4.042 4.120 0.004 0.000 0.244 493 V C 2.319 177.962 176.094 -0.751 0.000 1.041 493 V CA 1.563 63.430 62.300 -0.723 0.000 1.025 493 V CB -0.634 30.677 31.823 -0.854 0.000 0.656 493 V HN 0.451 nan 8.190 nan 0.000 0.451 494 L N -0.253 120.707 121.223 -0.439 0.000 2.079 494 L HA -0.240 4.102 4.340 0.004 0.000 0.210 494 L C 2.547 179.404 176.870 -0.021 0.000 1.081 494 L CA 1.777 56.508 54.840 -0.181 0.000 0.752 494 L CB -0.622 41.444 42.059 0.012 0.000 0.896 494 L HN 0.398 nan 8.230 nan 0.000 0.433 495 E N -0.234 119.952 120.200 -0.024 0.000 2.153 495 E HA -0.213 4.139 4.350 0.004 0.000 0.194 495 E C 1.643 178.268 176.600 0.043 0.000 0.988 495 E CA 1.085 57.552 56.400 0.111 0.000 0.811 495 E CB 0.017 29.752 29.700 0.059 0.000 0.746 495 E HN 0.478 nan 8.360 nan 0.000 0.466 496 D N -0.123 120.220 120.400 -0.094 0.000 2.123 496 D HA -0.105 4.537 4.640 0.004 0.000 0.200 496 D C 1.639 178.001 176.300 0.103 0.000 0.976 496 D CA 0.752 54.712 54.000 -0.067 0.000 0.831 496 D CB -0.143 40.564 40.800 -0.155 0.000 0.974 496 D HN 0.098 nan 8.370 nan 0.000 0.469 497 F N 0.597 120.568 119.950 0.036 0.000 2.134 497 F HA -0.100 4.430 4.527 0.005 0.000 0.299 497 F C 2.189 178.056 175.800 0.111 0.000 1.097 497 F CA 0.090 58.122 58.000 0.053 0.000 1.264 497 F CB -1.308 37.723 39.000 0.053 0.000 1.001 497 F HN -0.055 nan 8.300 nan 0.000 0.479 498 F N 1.801 121.862 119.950 0.185 0.000 2.095 498 F HA -0.205 4.324 4.527 0.003 0.000 0.298 498 F C 2.567 178.411 175.800 0.072 0.000 1.104 498 F CA 2.115 60.177 58.000 0.103 0.000 1.232 498 F CB -1.324 37.716 39.000 0.067 0.000 0.987 498 F HN 0.037 nan 8.300 nan 0.000 0.475 499 T N -1.737 112.628 114.554 -0.316 0.000 3.160 499 T HA 0.315 4.667 4.350 0.004 0.000 0.257 499 T C 1.561 176.164 174.700 -0.162 0.000 1.147 499 T CA 0.500 62.345 62.100 -0.425 0.000 1.064 499 T CB -0.614 68.055 68.868 -0.332 0.000 0.949 499 T HN 0.301 nan 8.240 nan 0.000 0.526 500 A N 1.160 123.961 122.820 -0.031 0.000 2.252 500 A HA 0.404 4.726 4.320 0.004 0.000 0.213 500 A C 1.455 179.051 177.584 0.019 0.000 1.188 500 A CA 0.424 52.468 52.037 0.012 0.000 0.863 500 A CB -0.043 19.001 19.000 0.074 0.000 0.893 500 A HN 0.665 nan 8.150 nan 0.000 0.495 501 T N 0.000 114.579 114.554 0.042 0.000 3.816 501 T HA 0.000 4.352 4.350 0.004 0.000 0.228 501 T CA 0.000 62.141 62.100 0.068 0.000 1.349 501 T CB 0.000 68.942 68.868 0.124 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658