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 2oud_1_A DATA FIRST_RESID 315 DATA SEQUENCE PDIENAELTP ILPFLFLGNE QDAQDLDTMQ RLNIGYVINV TTHLPLYHYE DATA SEQUENCE KGLFNYKRLP ATDSNKQNLR QYFEEAFEFI EEAHQCGKGL LIHCQAGVSR DATA SEQUENCE SATIVIAYLM KHTRMTMTDA YKFVKGKRPI ISPNLNFMGQ LLEFEEDLNN DATA SEQUENCE GVTPRILTPK LMGVETVVKE AAALEHH 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 315 P HA 0.000 nan 4.420 nan 0.000 0.216 315 P C 0.000 177.310 177.300 0.016 0.000 1.155 315 P CA 0.000 63.110 63.100 0.017 0.000 0.800 315 P CB 0.000 31.708 31.700 0.014 0.000 0.726 316 D N -1.063 119.345 120.400 0.013 0.000 3.639 316 D HA -0.182 4.458 4.640 0.000 0.000 0.162 316 D C 1.171 177.479 176.300 0.013 0.000 1.054 316 D CA 1.756 55.763 54.000 0.012 0.000 1.085 316 D CB -1.184 39.624 40.800 0.013 0.000 0.547 316 D HN 0.532 nan 8.370 nan 0.000 0.595 317 I N -1.259 119.320 120.570 0.014 0.000 3.164 317 I HA -0.034 4.136 4.170 0.000 0.000 0.278 317 I C 0.343 176.470 176.117 0.017 0.000 1.320 317 I CA 1.173 62.481 61.300 0.014 0.000 1.422 317 I CB -0.500 37.509 38.000 0.015 0.000 1.066 317 I HN 0.095 nan 8.210 nan 0.000 0.503 318 E N 3.871 124.082 120.200 0.018 0.000 1.998 318 E HA 0.208 4.558 4.350 0.000 0.000 0.257 318 E C -0.398 176.213 176.600 0.017 0.000 1.038 318 E CA -0.016 56.397 56.400 0.022 0.000 0.869 318 E CB -0.045 29.671 29.700 0.027 0.000 1.135 318 E HN 0.764 nan 8.360 nan 0.000 0.430 319 N N 0.555 119.263 118.700 0.014 0.000 3.409 319 N HA 0.015 4.756 4.740 0.000 0.000 0.152 319 N C -0.250 175.263 175.510 0.006 0.000 1.074 319 N CA -0.353 52.701 53.050 0.007 0.000 2.735 319 N CB -0.208 38.281 38.487 0.004 0.000 1.246 319 N HN 0.213 nan 8.380 nan 0.000 0.773 320 A N 1.306 124.133 122.820 0.011 0.000 2.387 320 A HA 0.282 4.602 4.320 0.000 0.000 0.251 320 A C 0.684 178.273 177.584 0.009 0.000 1.113 320 A CA 0.153 52.197 52.037 0.011 0.000 0.794 320 A CB 0.223 19.233 19.000 0.017 0.000 1.069 320 A HN 0.495 nan 8.150 nan 0.000 0.506 321 E N 0.305 120.512 120.200 0.011 0.000 2.283 321 E HA 0.381 4.731 4.350 0.000 0.000 0.271 321 E C -0.490 176.125 176.600 0.025 0.000 1.031 321 E CA -1.019 55.388 56.400 0.012 0.000 0.868 321 E CB 0.830 30.537 29.700 0.012 0.000 1.094 321 E HN 0.533 nan 8.360 nan 0.000 0.401 322 L N 1.858 123.098 121.223 0.028 0.000 2.601 322 L HA 0.042 4.382 4.340 0.000 0.000 0.277 322 L C -0.514 176.416 176.870 0.099 0.000 1.219 322 L CA 0.786 55.663 54.840 0.060 0.000 0.915 322 L CB 0.053 42.138 42.059 0.044 0.000 1.160 322 L HN 0.515 nan 8.230 nan 0.000 0.494 323 T N 7.454 122.065 114.554 0.094 0.000 2.799 323 T HA 0.460 4.810 4.350 0.000 0.000 0.286 323 T C -2.478 172.249 174.700 0.045 0.000 0.973 323 T CA -0.930 61.203 62.100 0.055 0.000 1.035 323 T CB 1.186 70.054 68.868 0.000 0.000 0.932 323 T HN 0.501 nan 8.240 nan 0.000 0.469 324 P HA 0.362 nan 4.420 nan 0.000 0.295 324 P C 0.403 177.541 177.300 -0.271 0.000 1.354 324 P CA -0.559 62.366 63.100 -0.291 0.000 0.814 324 P CB 0.635 32.242 31.700 -0.155 0.000 0.935 325 I N 2.695 123.071 120.570 -0.323 0.000 2.339 325 I HA 0.099 4.269 4.170 0.000 0.000 0.245 325 I C 1.053 177.120 176.117 -0.082 0.000 1.096 325 I CA 1.161 62.379 61.300 -0.138 0.000 1.408 325 I CB -0.503 37.435 38.000 -0.102 0.000 1.092 325 I HN 0.267 nan 8.210 nan 0.000 0.423 326 L N -0.806 120.226 121.223 -0.319 0.000 2.303 326 L HA 0.300 4.640 4.340 0.000 0.000 0.256 326 L C -1.752 174.926 176.870 -0.320 0.000 1.034 326 L CA -1.528 53.172 54.840 -0.232 0.000 0.832 326 L CB 1.858 43.728 42.059 -0.315 0.000 1.403 326 L HN -0.280 nan 8.230 nan 0.000 0.419 327 P HA -0.191 nan 4.420 nan 0.000 0.217 327 P C 0.748 178.102 177.300 0.090 0.000 1.151 327 P CA 1.705 64.839 63.100 0.056 0.000 0.849 327 P CB 0.057 31.879 31.700 0.202 0.000 0.787 328 F N -3.607 116.308 119.950 -0.059 0.000 2.639 328 F HA 0.502 5.029 4.527 0.000 0.000 0.302 328 F C 0.068 175.831 175.800 -0.062 0.000 1.097 328 F CA -0.802 57.225 58.000 0.045 0.000 1.294 328 F CB 0.077 39.157 39.000 0.133 0.000 1.027 328 F HN -0.269 nan 8.300 nan 0.000 0.550 329 L N 1.857 122.539 121.223 -0.902 0.000 2.404 329 L HA 0.619 4.959 4.340 0.000 0.000 0.272 329 L C -1.831 174.552 176.870 -0.811 0.000 0.980 329 L CA -1.128 53.227 54.840 -0.809 0.000 0.836 329 L CB 1.304 42.752 42.059 -1.019 0.000 1.238 329 L HN 0.064 nan 8.230 nan 0.000 0.408 330 F N 5.383 125.222 119.950 -0.186 0.000 2.520 330 F HA 0.648 5.175 4.527 0.000 0.000 0.322 330 F C -0.533 175.218 175.800 -0.082 0.000 1.103 330 F CA -0.836 57.100 58.000 -0.107 0.000 0.926 330 F CB 1.926 40.883 39.000 -0.072 0.000 1.154 330 F HN 0.294 nan 8.300 nan 0.000 0.453 331 L N 2.681 123.952 121.223 0.081 0.000 2.325 331 L HA 0.945 5.285 4.340 0.000 0.000 0.281 331 L C -0.354 176.566 176.870 0.084 0.000 1.004 331 L CA 0.069 54.943 54.840 0.056 0.000 0.823 331 L CB 0.954 43.017 42.059 0.006 0.000 1.236 331 L HN 0.691 nan 8.230 nan 0.000 0.415 332 G N 3.987 112.851 108.800 0.106 0.000 2.975 332 G HA2 0.416 4.376 3.960 0.000 0.000 0.291 332 G HA3 0.416 4.376 3.960 0.000 0.000 0.291 332 G C -1.385 173.587 174.900 0.120 0.000 1.334 332 G CA -0.562 44.593 45.100 0.091 0.000 0.843 332 G HN 0.836 nan 8.290 nan 0.000 0.548 333 N N -1.669 117.072 118.700 0.068 0.000 2.813 333 N HA 0.252 4.992 4.740 0.000 0.000 0.320 333 N C 0.791 176.282 175.510 -0.031 0.000 1.315 333 N CA -0.064 53.032 53.050 0.075 0.000 0.871 333 N CB 1.472 39.986 38.487 0.046 0.000 1.241 333 N HN 0.624 nan 8.380 nan 0.000 0.602 334 E N -0.560 119.635 120.200 -0.008 0.000 2.338 334 E HA -0.200 4.150 4.350 0.000 0.000 0.197 334 E C 1.173 177.630 176.600 -0.239 0.000 1.007 334 E CA 0.942 57.280 56.400 -0.104 0.000 0.849 334 E CB -0.111 29.630 29.700 0.069 0.000 0.774 334 E HN 0.488 nan 8.360 nan 0.000 0.506 335 Q N 1.503 121.205 119.800 -0.163 0.000 2.008 335 Q HA -0.119 4.221 4.340 0.000 0.000 0.196 335 Q C 1.750 177.638 176.000 -0.187 0.000 0.973 335 Q CA 1.287 56.986 55.803 -0.173 0.000 0.826 335 Q CB -0.388 28.294 28.738 -0.093 0.000 0.894 335 Q HN 0.429 nan 8.270 nan 0.000 0.439 336 D N 1.505 121.822 120.400 -0.139 0.000 2.221 336 D HA -0.110 4.530 4.640 0.000 0.000 0.204 336 D C 1.704 177.906 176.300 -0.164 0.000 0.982 336 D CA 1.255 55.183 54.000 -0.119 0.000 0.857 336 D CB -0.005 40.754 40.800 -0.067 0.000 0.934 336 D HN 0.270 nan 8.370 nan 0.000 0.475 337 A N 0.725 123.380 122.820 -0.276 0.000 2.015 337 A HA -0.174 4.147 4.320 0.000 0.000 0.219 337 A C 2.078 179.552 177.584 -0.183 0.000 1.163 337 A CA 1.043 52.902 52.037 -0.297 0.000 0.646 337 A CB -0.228 18.374 19.000 -0.663 0.000 0.806 337 A HN 0.216 nan 8.150 nan 0.000 0.448 338 Q N -0.820 118.778 119.800 -0.337 0.000 2.373 338 Q HA -0.006 4.334 4.340 0.000 0.000 0.210 338 Q C 0.022 176.071 176.000 0.083 0.000 0.913 338 Q CA 0.074 55.698 55.803 -0.297 0.000 0.911 338 Q CB 0.114 28.507 28.738 -0.575 0.000 1.040 338 Q HN 0.525 nan 8.270 nan 0.000 0.521 339 D N 1.945 122.332 120.400 -0.023 0.000 2.422 339 D HA -0.056 4.584 4.640 0.000 0.000 0.263 339 D C 0.769 177.076 176.300 0.012 0.000 1.334 339 D CA 0.128 54.125 54.000 -0.005 0.000 1.105 339 D CB 0.281 41.049 40.800 -0.053 0.000 1.107 339 D HN 0.230 nan 8.370 nan 0.000 0.522 340 L N 3.196 124.434 121.223 0.025 0.000 2.131 340 L HA -0.167 4.173 4.340 0.000 0.000 0.210 340 L C 1.527 178.373 176.870 -0.041 0.000 1.092 340 L CA 1.038 55.825 54.840 -0.089 0.000 0.759 340 L CB 0.140 41.980 42.059 -0.365 0.000 0.903 340 L HN 0.278 nan 8.230 nan 0.000 0.435 341 D N -0.777 119.599 120.400 -0.041 0.000 2.078 341 D HA -0.169 4.471 4.640 0.000 0.000 0.193 341 D C 2.002 178.276 176.300 -0.043 0.000 0.990 341 D CA 2.028 56.006 54.000 -0.037 0.000 0.827 341 D CB -0.337 40.443 40.800 -0.032 0.000 0.975 341 D HN 0.322 nan 8.370 nan 0.000 0.451 342 T N 1.584 116.103 114.554 -0.058 0.000 2.684 342 T HA -0.167 4.183 4.350 0.000 0.000 0.267 342 T C 2.224 176.846 174.700 -0.130 0.000 1.036 342 T CA 1.154 63.200 62.100 -0.091 0.000 1.148 342 T CB -0.229 68.579 68.868 -0.101 0.000 0.863 342 T HN 0.135 nan 8.240 nan 0.000 0.436 343 M N 0.888 120.416 119.600 -0.119 0.000 2.065 343 M HA -0.183 4.297 4.480 0.000 0.000 0.259 343 M C 2.656 178.932 176.300 -0.039 0.000 1.069 343 M CA 1.806 57.019 55.300 -0.144 0.000 1.110 343 M CB -0.531 31.970 32.600 -0.166 0.000 1.328 343 M HN 0.261 nan 8.290 nan 0.000 0.405 344 Q N -0.605 119.220 119.800 0.041 0.000 2.167 344 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 344 Q C 2.144 178.141 176.000 -0.005 0.000 0.970 344 Q CA 1.152 56.986 55.803 0.052 0.000 0.855 344 Q CB -0.227 28.528 28.738 0.028 0.000 0.911 344 Q HN 0.447 nan 8.270 nan 0.000 0.438 345 R N 0.902 121.381 120.500 -0.035 0.000 2.073 345 R HA -0.107 4.233 4.340 0.000 0.000 0.234 345 R C 1.800 178.066 176.300 -0.057 0.000 1.134 345 R CA 1.095 57.170 56.100 -0.042 0.000 0.952 345 R CB -0.127 30.143 30.300 -0.050 0.000 0.850 345 R HN 0.231 nan 8.270 nan 0.000 0.433 346 L N 1.137 122.284 121.223 -0.127 0.000 2.650 346 L HA 0.020 4.360 4.340 0.000 0.000 0.235 346 L C 0.291 177.095 176.870 -0.110 0.000 1.149 346 L CA 0.158 54.880 54.840 -0.196 0.000 0.887 346 L CB -0.630 41.096 42.059 -0.556 0.000 1.021 346 L HN 0.399 nan 8.230 nan 0.000 0.441 347 N N 0.739 119.417 118.700 -0.038 0.000 2.738 347 N HA -0.196 4.544 4.740 0.000 0.000 0.249 347 N C -0.329 175.216 175.510 0.057 0.000 1.047 347 N CA 0.188 53.256 53.050 0.030 0.000 0.707 347 N CB -0.740 37.780 38.487 0.054 0.000 0.937 347 N HN 0.081 nan 8.380 nan 0.000 0.545 348 I N -0.071 120.511 120.570 0.021 0.000 2.471 348 I HA 0.247 4.417 4.170 0.000 0.000 0.286 348 I C 1.840 178.084 176.117 0.211 0.000 1.079 348 I CA 0.725 62.041 61.300 0.026 0.000 1.398 348 I CB 0.587 38.478 38.000 -0.182 0.000 1.403 348 I HN 0.448 nan 8.210 nan 0.000 0.530 349 G N 6.122 115.071 108.800 0.249 0.000 3.104 349 G HA2 0.139 4.099 3.960 0.000 0.000 0.237 349 G HA3 0.139 4.099 3.960 0.000 0.000 0.237 349 G C -0.238 174.726 174.900 0.106 0.000 1.035 349 G CA 0.222 45.488 45.100 0.277 0.000 0.844 349 G HN 0.434 nan 8.290 nan 0.000 0.531 350 Y N -0.780 119.481 120.300 -0.065 0.000 2.534 350 Y HA 0.657 5.208 4.550 0.000 0.000 0.345 350 Y C -0.564 175.246 175.900 -0.149 0.000 1.031 350 Y CA -1.262 56.741 58.100 -0.162 0.000 1.022 350 Y CB 2.467 40.686 38.460 -0.402 0.000 1.292 350 Y HN -0.109 nan 8.280 nan 0.000 0.459 351 V N 4.069 124.040 119.914 0.095 0.000 2.841 351 V HA 0.534 4.654 4.120 0.000 0.000 0.310 351 V C -0.784 175.491 176.094 0.303 0.000 1.090 351 V CA -0.920 61.424 62.300 0.074 0.000 0.930 351 V CB 2.492 34.214 31.823 -0.168 0.000 1.014 351 V HN 0.593 nan 8.190 nan 0.000 0.425 352 I N 3.146 123.838 120.570 0.203 0.000 2.418 352 I HA 0.424 4.594 4.170 0.000 0.000 0.287 352 I C -0.410 175.647 176.117 -0.101 0.000 1.008 352 I CA -0.340 61.020 61.300 0.099 0.000 1.104 352 I CB 1.812 39.865 38.000 0.088 0.000 1.264 352 I HN 0.707 nan 8.210 nan 0.000 0.438 353 N N 5.576 124.185 118.700 -0.152 0.000 2.501 353 N HA 0.330 5.070 4.740 0.000 0.000 0.245 353 N C -0.666 174.655 175.510 -0.315 0.000 0.974 353 N CA -0.484 52.344 53.050 -0.370 0.000 0.941 353 N CB 1.228 39.651 38.487 -0.107 0.000 1.122 353 N HN 0.335 nan 8.380 nan 0.000 0.507 354 V N 3.394 123.095 119.914 -0.354 0.000 2.443 354 V HA 0.207 4.327 4.120 0.000 0.000 0.326 354 V C 0.358 176.364 176.094 -0.147 0.000 1.580 354 V CA -0.119 62.038 62.300 -0.240 0.000 1.629 354 V CB -1.112 30.594 31.823 -0.196 0.000 1.471 354 V HN 0.804 nan 8.190 nan 0.000 0.532 355 T N -2.886 111.590 114.554 -0.130 0.000 2.792 355 T HA 0.391 4.741 4.350 0.000 0.000 0.303 355 T C 0.642 175.324 174.700 -0.031 0.000 1.310 355 T CA 0.239 62.329 62.100 -0.016 0.000 1.007 355 T CB 2.134 71.016 68.868 0.023 0.000 1.335 355 T HN 0.278 nan 8.240 nan 0.000 0.504 356 T N -2.030 112.569 114.554 0.074 0.000 3.000 356 T HA 0.099 4.449 4.350 0.000 0.000 0.248 356 T C 1.539 176.275 174.700 0.059 0.000 1.034 356 T CA 0.858 62.978 62.100 0.034 0.000 1.060 356 T CB -0.414 68.480 68.868 0.043 0.000 0.983 356 T HN 0.917 nan 8.240 nan 0.000 0.482 357 H N 0.716 119.754 119.070 -0.054 0.000 2.604 357 H HA 0.411 4.967 4.556 0.000 0.000 0.273 357 H C 0.806 176.088 175.328 -0.076 0.000 0.971 357 H CA -0.493 55.522 56.048 -0.055 0.000 1.249 357 H CB -0.730 29.015 29.762 -0.028 0.000 1.449 357 H HN 0.288 nan 8.280 nan 0.000 0.512 358 L N 3.558 124.313 121.223 -0.780 0.000 2.467 358 L HA 0.175 4.515 4.340 0.000 0.000 0.270 358 L C -1.794 174.800 176.870 -0.459 0.000 1.205 358 L CA -1.586 52.896 54.840 -0.597 0.000 0.828 358 L CB 0.574 42.390 42.059 -0.406 0.000 1.101 358 L HN 0.194 nan 8.230 nan 0.000 0.479 359 P HA 0.199 nan 4.420 nan 0.000 0.283 359 P C -0.962 175.931 177.300 -0.677 0.000 1.278 359 P CA -0.626 62.125 63.100 -0.581 0.000 0.834 359 P CB 1.029 32.416 31.700 -0.522 0.000 1.150 360 L N 1.682 122.624 121.223 -0.468 0.000 2.399 360 L HA 0.237 4.577 4.340 0.000 0.000 0.257 360 L C 0.268 177.023 176.870 -0.192 0.000 1.236 360 L CA -0.716 53.917 54.840 -0.346 0.000 1.144 360 L CB -1.388 40.287 42.059 -0.640 0.000 1.379 360 L HN 0.324 nan 8.230 nan 0.000 0.414 361 Y N 2.735 123.040 120.300 0.009 0.000 2.969 361 Y HA -0.190 4.360 4.550 0.000 0.000 0.339 361 Y C 1.286 177.240 175.900 0.089 0.000 1.272 361 Y CA 0.391 58.427 58.100 -0.107 0.000 1.577 361 Y CB -0.179 38.129 38.460 -0.254 0.000 1.234 361 Y HN 0.472 nan 8.280 nan 0.000 0.590 362 H N 0.386 119.695 119.070 0.397 0.000 2.992 362 H HA -0.297 4.259 4.556 0.000 0.000 0.266 362 H C 0.863 176.421 175.328 0.384 0.000 1.200 362 H CA 0.913 57.187 56.048 0.378 0.000 1.135 362 H CB -1.968 28.096 29.762 0.504 0.000 1.282 362 H HN 0.896 nan 8.280 nan 0.000 0.351 363 Y N 2.546 122.946 120.300 0.167 0.000 2.163 363 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 363 Y C 2.503 178.434 175.900 0.052 0.000 1.136 363 Y CA 2.274 60.352 58.100 -0.036 0.000 1.147 363 Y CB 0.248 38.506 38.460 -0.337 0.000 0.987 363 Y HN 0.376 nan 8.280 nan 0.000 0.509 364 E N 0.780 121.049 120.200 0.115 0.000 2.130 364 E HA -0.308 4.042 4.350 0.000 0.000 0.196 364 E C 1.889 178.471 176.600 -0.029 0.000 0.998 364 E CA 1.825 58.245 56.400 0.034 0.000 0.806 364 E CB -0.780 28.972 29.700 0.086 0.000 0.738 364 E HN 0.458 nan 8.360 nan 0.000 0.459 365 K N 0.613 121.030 120.400 0.028 0.000 2.520 365 K HA -0.053 4.267 4.320 0.000 0.000 0.197 365 K C 0.821 177.357 176.600 -0.107 0.000 1.043 365 K CA 0.740 57.017 56.287 -0.016 0.000 0.944 365 K CB -0.637 31.882 32.500 0.032 0.000 0.770 365 K HN 0.406 nan 8.250 nan 0.000 0.480 366 G N 0.991 109.701 108.800 -0.150 0.000 2.390 366 G HA2 -0.264 3.696 3.960 0.000 0.000 0.299 366 G HA3 -0.264 3.696 3.960 0.000 0.000 0.299 366 G C 0.369 175.137 174.900 -0.220 0.000 1.002 366 G CA 0.576 45.558 45.100 -0.197 0.000 0.979 366 G HN 0.298 nan 8.290 nan 0.000 0.513 367 L N -2.009 119.018 121.223 -0.326 0.000 2.265 367 L HA 0.388 4.728 4.340 0.000 0.000 0.195 367 L C 1.607 178.129 176.870 -0.581 0.000 1.083 367 L CA 0.367 54.838 54.840 -0.614 0.000 0.798 367 L CB -0.196 41.158 42.059 -1.175 0.000 0.989 367 L HN 0.257 nan 8.230 nan 0.000 0.472 368 F N -0.580 119.329 119.950 -0.067 0.000 2.410 368 F HA 0.305 4.832 4.527 0.000 0.000 0.324 368 F C 0.108 175.786 175.800 -0.204 0.000 1.093 368 F CA -1.001 56.867 58.000 -0.220 0.000 1.028 368 F CB 0.171 38.958 39.000 -0.356 0.000 1.309 368 F HN -0.140 nan 8.300 nan 0.000 0.499 369 N N -0.884 117.738 118.700 -0.131 0.000 2.430 369 N HA 0.423 5.164 4.740 0.000 0.000 0.292 369 N C -1.675 173.986 175.510 0.252 0.000 1.051 369 N CA -0.541 52.521 53.050 0.020 0.000 0.917 369 N CB 1.028 39.302 38.487 -0.355 0.000 1.164 369 N HN 0.386 nan 8.380 nan 0.000 0.484 370 Y N 0.653 121.209 120.300 0.426 0.000 2.587 370 Y HA 0.516 5.066 4.550 0.000 0.000 0.337 370 Y C -0.021 175.879 175.900 0.000 0.000 1.065 370 Y CA -0.848 57.459 58.100 0.346 0.000 1.126 370 Y CB 1.723 40.343 38.460 0.268 0.000 1.279 370 Y HN 0.282 nan 8.280 nan 0.000 0.489 371 K N 1.938 122.335 120.400 -0.005 0.000 2.651 371 K HA 0.330 4.650 4.320 0.000 0.000 0.259 371 K C -1.597 174.887 176.600 -0.193 0.000 1.017 371 K CA -0.687 55.371 56.287 -0.382 0.000 0.897 371 K CB 1.323 33.156 32.500 -1.111 0.000 1.262 371 K HN 0.821 nan 8.250 nan 0.000 0.460 372 R N 5.626 126.017 120.500 -0.182 0.000 2.368 372 R HA 0.400 4.740 4.340 0.000 0.000 0.302 372 R C -0.971 175.146 176.300 -0.306 0.000 1.002 372 R CA -0.537 55.441 56.100 -0.203 0.000 0.929 372 R CB 0.717 30.907 30.300 -0.182 0.000 1.073 372 R HN 0.547 nan 8.270 nan 0.000 0.464 373 L N 6.882 127.868 121.223 -0.395 0.000 2.335 373 L HA 0.378 4.718 4.340 0.000 0.000 0.268 373 L C -1.882 174.636 176.870 -0.587 0.000 1.037 373 L CA -2.095 52.301 54.840 -0.741 0.000 0.895 373 L CB 1.723 43.371 42.059 -0.685 0.000 1.266 373 L HN 0.525 nan 8.230 nan 0.000 0.439 374 P HA 0.025 nan 4.420 nan 0.000 0.240 374 P C -0.278 176.960 177.300 -0.104 0.000 1.594 374 P CA 0.350 63.329 63.100 -0.201 0.000 1.184 374 P CB 0.229 31.860 31.700 -0.115 0.000 1.915 375 A N 2.289 125.054 122.820 -0.093 0.000 2.380 375 A HA 0.747 5.067 4.320 0.000 0.000 0.315 375 A C 0.312 177.945 177.584 0.083 0.000 1.101 375 A CA -0.433 51.627 52.037 0.039 0.000 0.771 375 A CB 1.405 20.440 19.000 0.057 0.000 1.287 375 A HN 0.353 nan 8.150 nan 0.000 0.436 376 T N -2.068 112.564 114.554 0.131 0.000 2.948 376 T HA 0.495 4.845 4.350 0.000 0.000 0.285 376 T C -0.224 174.603 174.700 0.212 0.000 1.019 376 T CA -0.206 61.967 62.100 0.122 0.000 1.013 376 T CB 1.490 70.395 68.868 0.063 0.000 1.117 376 T HN 0.420 nan 8.240 nan 0.000 0.533 377 D N 1.218 121.712 120.400 0.157 0.000 2.690 377 D HA 0.183 4.823 4.640 0.000 0.000 0.236 377 D C 0.610 176.873 176.300 -0.061 0.000 1.218 377 D CA -0.349 53.736 54.000 0.142 0.000 0.829 377 D CB -0.558 40.317 40.800 0.125 0.000 1.009 377 D HN 0.651 nan 8.370 nan 0.000 0.482 378 S N -1.109 114.569 115.700 -0.037 0.000 2.617 378 S HA 0.105 4.575 4.470 0.000 0.000 0.269 378 S C 1.067 175.552 174.600 -0.192 0.000 1.292 378 S CA -0.826 57.322 58.200 -0.087 0.000 1.010 378 S CB 1.288 64.472 63.200 -0.025 0.000 0.944 378 S HN 0.256 nan 8.310 nan 0.000 0.536 379 N N 0.233 118.840 118.700 -0.155 0.000 2.515 379 N HA 0.055 4.795 4.740 0.000 0.000 0.191 379 N C 0.671 176.120 175.510 -0.101 0.000 1.182 379 N CA 0.290 53.239 53.050 -0.169 0.000 0.879 379 N CB -0.038 38.381 38.487 -0.113 0.000 0.984 379 N HN 0.599 nan 8.380 nan 0.000 0.453 380 K N -0.645 119.719 120.400 -0.061 0.000 2.425 380 K HA 0.139 4.459 4.320 0.000 0.000 0.201 380 K C 0.207 176.823 176.600 0.027 0.000 1.128 380 K CA -0.325 55.952 56.287 -0.016 0.000 1.000 380 K CB 0.616 33.109 32.500 -0.013 0.000 0.961 380 K HN 0.033 nan 8.250 nan 0.000 0.555 381 Q N 1.930 121.771 119.800 0.068 0.000 2.349 381 Q HA -0.039 4.301 4.340 0.000 0.000 0.287 381 Q C -0.389 175.727 176.000 0.194 0.000 1.044 381 Q CA 0.704 56.608 55.803 0.168 0.000 0.918 381 Q CB 0.510 29.439 28.738 0.318 0.000 1.242 381 Q HN 0.100 nan 8.270 nan 0.000 0.405 382 N N 3.685 122.446 118.700 0.101 0.000 2.457 382 N HA 0.121 4.861 4.740 0.000 0.000 0.250 382 N C 0.060 175.539 175.510 -0.051 0.000 0.982 382 N CA -0.041 53.003 53.050 -0.010 0.000 0.941 382 N CB 0.582 38.998 38.487 -0.118 0.000 1.120 382 N HN 0.577 nan 8.380 nan 0.000 0.505 383 L N 3.015 124.191 121.223 -0.079 0.000 2.515 383 L HA 0.204 4.545 4.340 0.000 0.000 0.223 383 L C 2.296 178.873 176.870 -0.489 0.000 1.079 383 L CA -0.098 54.680 54.840 -0.104 0.000 0.857 383 L CB 0.049 42.012 42.059 -0.161 0.000 1.050 383 L HN 0.489 nan 8.230 nan 0.000 0.476 384 R N 0.803 120.786 120.500 -0.861 0.000 2.096 384 R HA -0.253 4.087 4.340 0.000 0.000 0.240 384 R C 2.147 177.867 176.300 -0.966 0.000 1.139 384 R CA 2.125 57.332 56.100 -1.489 0.000 0.952 384 R CB -0.507 29.275 30.300 -0.862 0.000 0.854 384 R HN 0.578 nan 8.270 nan 0.000 0.436 385 Q N -0.740 118.644 119.800 -0.694 0.000 2.325 385 Q HA -0.216 4.124 4.340 0.000 0.000 0.211 385 Q C 1.006 176.636 176.000 -0.617 0.000 0.988 385 Q CA 1.928 57.343 55.803 -0.646 0.000 0.887 385 Q CB -0.372 27.909 28.738 -0.761 0.000 0.915 385 Q HN 0.557 nan 8.270 nan 0.000 0.440 386 Y N -1.097 119.050 120.300 -0.256 0.000 2.481 386 Y HA 0.206 4.756 4.550 0.000 0.000 0.258 386 Y C 1.679 177.488 175.900 -0.152 0.000 1.103 386 Y CA -0.560 57.446 58.100 -0.157 0.000 1.287 386 Y CB 0.155 38.550 38.460 -0.109 0.000 1.108 386 Y HN 0.009 nan 8.280 nan 0.000 0.529 387 F N 1.184 120.876 119.950 -0.431 0.000 2.024 387 F HA -0.401 4.126 4.527 -0.000 0.000 0.296 387 F C 2.581 177.677 175.800 -1.173 0.000 1.137 387 F CA 1.704 59.103 58.000 -1.001 0.000 1.200 387 F CB -0.472 37.874 39.000 -1.091 0.000 0.954 387 F HN 0.133 nan 8.300 nan 0.000 0.497 388 E N 0.646 120.616 120.200 -0.383 0.000 2.068 388 E HA -0.344 4.006 4.350 0.000 0.000 0.207 388 E C 2.065 178.680 176.600 0.025 0.000 1.032 388 E CA 2.008 58.366 56.400 -0.069 0.000 0.839 388 E CB -0.338 29.377 29.700 0.025 0.000 0.758 388 E HN 0.490 nan 8.360 nan 0.000 0.457 389 E N -0.425 119.779 120.200 0.005 0.000 2.038 389 E HA -0.242 4.108 4.350 0.000 0.000 0.195 389 E C 2.014 178.679 176.600 0.108 0.000 1.000 389 E CA 1.140 57.581 56.400 0.070 0.000 0.803 389 E CB -0.220 29.519 29.700 0.064 0.000 0.750 389 E HN 0.398 nan 8.360 nan 0.000 0.448 390 A N 0.511 123.355 122.820 0.040 0.000 1.933 390 A HA -0.159 4.161 4.320 0.000 0.000 0.218 390 A C 2.012 179.785 177.584 0.314 0.000 1.175 390 A CA 1.181 53.288 52.037 0.115 0.000 0.628 390 A CB -0.953 18.058 19.000 0.018 0.000 0.814 390 A HN 0.383 nan 8.150 nan 0.000 0.444 391 F N 0.104 120.174 119.950 0.201 0.000 2.102 391 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 391 F C 2.609 178.541 175.800 0.220 0.000 1.105 391 F CA 1.168 59.323 58.000 0.258 0.000 1.239 391 F CB -0.286 38.947 39.000 0.388 0.000 0.991 391 F HN 0.345 nan 8.300 nan 0.000 0.474 392 E N 0.192 120.645 120.200 0.423 0.000 2.031 392 E HA -0.251 4.099 4.350 0.000 0.000 0.193 392 E C 1.986 178.760 176.600 0.290 0.000 0.994 392 E CA 1.426 58.016 56.400 0.316 0.000 0.800 392 E CB -0.489 29.375 29.700 0.272 0.000 0.752 392 E HN 0.286 nan 8.360 nan 0.000 0.447 393 F N 1.563 121.591 119.950 0.129 0.000 2.154 393 F HA -0.193 4.334 4.527 0.000 0.000 0.301 393 F C 2.065 177.854 175.800 -0.018 0.000 1.087 393 F CA 1.163 59.218 58.000 0.093 0.000 1.274 393 F CB -0.133 38.942 39.000 0.125 0.000 1.009 393 F HN -0.048 nan 8.300 nan 0.000 0.485 394 I N -0.499 120.128 120.570 0.095 0.000 2.252 394 I HA -0.228 3.942 4.170 0.000 0.000 0.245 394 I C 2.284 178.378 176.117 -0.038 0.000 1.102 394 I CA 1.104 62.350 61.300 -0.089 0.000 1.385 394 I CB -0.447 37.390 38.000 -0.271 0.000 1.064 394 I HN 0.021 nan 8.210 nan 0.000 0.414 395 E N 0.589 120.817 120.200 0.047 0.000 2.150 395 E HA -0.258 4.092 4.350 0.000 0.000 0.193 395 E C 1.905 178.497 176.600 -0.013 0.000 0.985 395 E CA 1.020 57.459 56.400 0.065 0.000 0.814 395 E CB -0.183 29.594 29.700 0.129 0.000 0.752 395 E HN 0.537 nan 8.360 nan 0.000 0.466 396 E N 0.631 120.780 120.200 -0.086 0.000 2.051 396 E HA -0.162 4.188 4.350 0.000 0.000 0.192 396 E C 1.980 178.334 176.600 -0.410 0.000 0.991 396 E CA 1.125 57.431 56.400 -0.157 0.000 0.799 396 E CB -0.034 29.616 29.700 -0.082 0.000 0.748 396 E HN 0.157 nan 8.360 nan 0.000 0.449 397 A N 0.253 122.576 122.820 -0.827 0.000 1.933 397 A HA -0.229 4.091 4.320 0.000 0.000 0.218 397 A C 1.980 179.402 177.584 -0.270 0.000 1.175 397 A CA 1.926 53.389 52.037 -0.957 0.000 0.628 397 A CB -0.854 17.573 19.000 -0.956 0.000 0.814 397 A HN 0.479 nan 8.150 nan 0.000 0.444 398 H N -0.823 118.078 119.070 -0.282 0.000 2.299 398 H HA -0.105 4.451 4.556 0.000 0.000 0.302 398 H C 2.131 177.273 175.328 -0.310 0.000 1.078 398 H CA 2.015 57.798 56.048 -0.441 0.000 1.323 398 H CB -0.275 29.087 29.762 -0.667 0.000 1.381 398 H HN 0.409 nan 8.280 nan 0.000 0.498 399 Q N 0.360 120.055 119.800 -0.174 0.000 2.325 399 Q HA -0.115 4.225 4.340 0.000 0.000 0.211 399 Q C 0.315 176.223 176.000 -0.153 0.000 0.988 399 Q CA 1.441 57.149 55.803 -0.158 0.000 0.887 399 Q CB -0.433 28.270 28.738 -0.058 0.000 0.915 399 Q HN 0.602 nan 8.270 nan 0.000 0.440 400 C N -3.638 115.580 119.300 -0.137 0.000 3.495 400 C HA 0.793 5.253 4.460 0.000 0.000 0.201 400 C C 1.225 176.186 174.990 -0.049 0.000 1.408 400 C CA -0.834 58.142 59.018 -0.071 0.000 1.367 400 C CB -0.170 27.571 27.740 0.003 0.000 1.845 400 C HN 0.505 nan 8.230 nan 0.000 0.500 401 G N 2.165 110.905 108.800 -0.099 0.000 2.327 401 G HA2 -0.265 3.695 3.960 0.000 0.000 0.297 401 G HA3 -0.265 3.695 3.960 0.000 0.000 0.297 401 G C 0.270 175.191 174.900 0.035 0.000 0.994 401 G CA 0.960 46.032 45.100 -0.047 0.000 0.735 401 G HN 0.715 nan 8.290 nan 0.000 0.518 402 K N 0.346 120.783 120.400 0.062 0.000 2.098 402 K HA 0.584 4.904 4.320 0.000 0.000 0.261 402 K C 0.768 177.478 176.600 0.183 0.000 0.987 402 K CA 0.036 56.412 56.287 0.148 0.000 0.916 402 K CB 1.203 33.868 32.500 0.276 0.000 1.039 402 K HN 0.211 nan 8.250 nan 0.000 0.455 403 G N 0.878 109.809 108.800 0.218 0.000 2.389 403 G HA2 0.556 4.516 3.960 0.000 0.000 0.317 403 G HA3 0.556 4.516 3.960 0.000 0.000 0.317 403 G C -1.111 173.918 174.900 0.215 0.000 1.137 403 G CA -0.573 44.699 45.100 0.287 0.000 0.870 403 G HN 0.461 nan 8.290 nan 0.000 0.496 404 L N 1.907 123.254 121.223 0.207 0.000 2.356 404 L HA 0.703 5.043 4.340 0.000 0.000 0.277 404 L C -1.139 175.814 176.870 0.138 0.000 0.996 404 L CA -1.134 53.766 54.840 0.100 0.000 0.822 404 L CB 1.868 43.906 42.059 -0.036 0.000 1.256 404 L HN 0.465 nan 8.230 nan 0.000 0.413 405 L N 6.617 127.888 121.223 0.080 0.000 2.287 405 L HA 0.614 4.954 4.340 0.000 0.000 0.287 405 L C -1.117 175.812 176.870 0.098 0.000 1.022 405 L CA 0.047 54.942 54.840 0.091 0.000 0.814 405 L CB 1.437 43.487 42.059 -0.015 0.000 1.217 405 L HN 0.660 nan 8.230 nan 0.000 0.420 406 I N 5.056 125.679 120.570 0.089 0.000 2.530 406 I HA 0.659 4.829 4.170 0.000 0.000 0.297 406 I C -1.183 174.994 176.117 0.100 0.000 1.011 406 I CA -0.301 61.030 61.300 0.051 0.000 1.107 406 I CB 1.253 39.243 38.000 -0.016 0.000 1.285 406 I HN 1.055 nan 8.210 nan 0.000 0.436 407 H N 4.904 123.988 119.070 0.024 0.000 2.967 407 H HA 0.655 5.211 4.556 0.000 0.000 0.318 407 H C -1.069 174.277 175.328 0.029 0.000 1.375 407 H CA -0.556 55.510 56.048 0.030 0.000 1.132 407 H CB 1.003 30.792 29.762 0.045 0.000 1.848 407 H HN 0.818 nan 8.280 nan 0.000 0.524 408 C N -0.187 119.176 119.300 0.105 0.000 4.318 408 C HA 0.480 4.940 4.460 0.000 0.000 0.283 408 C C 1.370 176.528 174.990 0.280 0.000 4.596 408 C CA -0.161 58.904 59.018 0.078 0.000 1.683 408 C CB 0.814 28.579 27.740 0.041 0.000 5.427 408 C HN 0.957 nan 8.230 nan 0.000 0.521 409 Q N 0.779 120.695 119.800 0.193 0.000 1.961 409 Q HA 0.133 4.473 4.340 0.000 0.000 0.197 409 Q C 2.160 178.246 176.000 0.143 0.000 0.977 409 Q CA 1.652 57.567 55.803 0.187 0.000 0.830 409 Q CB -0.329 28.517 28.738 0.180 0.000 0.896 409 Q HN 0.863 nan 8.270 nan 0.000 0.437 410 A N -0.031 122.859 122.820 0.117 0.000 2.275 410 A HA 0.328 4.648 4.320 0.000 0.000 0.212 410 A C 1.234 178.869 177.584 0.086 0.000 1.201 410 A CA 0.599 52.689 52.037 0.089 0.000 0.843 410 A CB -0.172 18.873 19.000 0.075 0.000 0.873 410 A HN 0.518 nan 8.150 nan 0.000 0.492 411 G N -0.945 107.917 108.800 0.102 0.000 2.305 411 G HA2 -0.221 3.739 3.960 0.000 0.000 0.287 411 G HA3 -0.221 3.739 3.960 0.000 0.000 0.287 411 G C 0.617 175.557 174.900 0.067 0.000 1.036 411 G CA 0.603 45.755 45.100 0.086 0.000 0.887 411 G HN 0.704 nan 8.290 nan 0.000 0.505 412 V N -1.089 118.871 119.914 0.075 0.000 3.013 412 V HA 0.201 4.321 4.120 0.000 0.000 0.238 412 V C 2.137 178.281 176.094 0.084 0.000 1.161 412 V CA 2.125 64.470 62.300 0.074 0.000 1.170 412 V CB 0.873 32.741 31.823 0.076 0.000 0.917 412 V HN 0.539 nan 8.190 nan 0.000 0.478 413 S N -0.751 115.019 115.700 0.118 0.000 2.979 413 S HA 0.121 4.591 4.470 0.000 0.000 0.243 413 S C 1.995 176.705 174.600 0.182 0.000 1.036 413 S CA 0.174 58.488 58.200 0.191 0.000 0.846 413 S CB 0.105 63.461 63.200 0.259 0.000 0.806 413 S HN 0.369 nan 8.310 nan 0.000 0.568 414 R N 1.093 121.681 120.500 0.146 0.000 2.061 414 R HA 0.066 4.406 4.340 0.000 0.000 0.230 414 R C 2.586 178.813 176.300 -0.122 0.000 1.140 414 R CA 1.875 57.931 56.100 -0.074 0.000 0.940 414 R CB -0.621 29.674 30.300 -0.008 0.000 0.839 414 R HN 0.339 nan 8.270 nan 0.000 0.429 415 S N 0.997 116.666 115.700 -0.053 0.000 2.365 415 S HA -0.229 4.241 4.470 0.000 0.000 0.225 415 S C 2.140 176.703 174.600 -0.062 0.000 1.039 415 S CA 1.430 59.595 58.200 -0.058 0.000 1.033 415 S CB -0.414 62.779 63.200 -0.011 0.000 0.887 415 S HN 0.503 nan 8.310 nan 0.000 0.447 416 A N 1.475 124.269 122.820 -0.042 0.000 1.883 416 A HA -0.147 4.173 4.320 0.000 0.000 0.217 416 A C 2.364 179.889 177.584 -0.097 0.000 1.186 416 A CA 2.161 54.166 52.037 -0.055 0.000 0.624 416 A CB -1.516 17.457 19.000 -0.046 0.000 0.822 416 A HN 0.488 nan 8.150 nan 0.000 0.444 417 T N 0.491 114.971 114.554 -0.123 0.000 2.759 417 T HA -0.138 4.212 4.350 0.000 0.000 0.269 417 T C 1.768 176.346 174.700 -0.203 0.000 1.042 417 T CA 1.471 63.479 62.100 -0.153 0.000 1.140 417 T CB -0.300 68.427 68.868 -0.235 0.000 0.864 417 T HN 0.322 nan 8.240 nan 0.000 0.455 418 I N 0.942 121.398 120.570 -0.190 0.000 2.202 418 I HA -0.093 4.077 4.170 0.000 0.000 0.242 418 I C 2.547 178.627 176.117 -0.061 0.000 1.091 418 I CA 1.081 62.263 61.300 -0.196 0.000 1.368 418 I CB -1.246 36.690 38.000 -0.106 0.000 1.058 418 I HN 0.144 nan 8.210 nan 0.000 0.410 419 V N 1.172 121.064 119.914 -0.036 0.000 2.358 419 V HA -0.246 3.874 4.120 0.000 0.000 0.246 419 V C 2.489 178.628 176.094 0.076 0.000 1.047 419 V CA 1.501 63.815 62.300 0.024 0.000 1.035 419 V CB -0.388 31.428 31.823 -0.011 0.000 0.658 419 V HN 0.260 nan 8.190 nan 0.000 0.452 420 I N 0.610 121.190 120.570 0.016 0.000 2.127 420 I HA -0.272 3.898 4.170 0.000 0.000 0.241 420 I C 2.742 178.894 176.117 0.058 0.000 1.075 420 I CA 1.625 62.949 61.300 0.040 0.000 1.334 420 I CB -0.659 37.328 38.000 -0.021 0.000 1.040 420 I HN 0.298 nan 8.210 nan 0.000 0.405 421 A N 0.206 123.016 122.820 -0.017 0.000 1.917 421 A HA -0.313 4.007 4.320 0.000 0.000 0.219 421 A C 2.291 179.976 177.584 0.167 0.000 1.182 421 A CA 1.929 53.988 52.037 0.036 0.000 0.633 421 A CB -1.153 17.356 19.000 -0.819 0.000 0.819 421 A HN 0.545 nan 8.150 nan 0.000 0.448 422 Y N 0.553 120.807 120.300 -0.077 0.000 2.070 422 Y HA -0.211 4.339 4.550 0.000 0.000 0.280 422 Y C 2.011 177.773 175.900 -0.230 0.000 1.148 422 Y CA 2.026 59.867 58.100 -0.431 0.000 1.125 422 Y CB -0.541 37.766 38.460 -0.255 0.000 0.975 422 Y HN 0.211 nan 8.280 nan 0.000 0.492 423 L N -0.446 120.702 121.223 -0.125 0.000 2.189 423 L HA -0.318 4.022 4.340 0.000 0.000 0.214 423 L C 2.477 179.233 176.870 -0.190 0.000 1.097 423 L CA 1.694 56.424 54.840 -0.183 0.000 0.764 423 L CB -0.543 41.496 42.059 -0.034 0.000 0.900 423 L HN 0.424 nan 8.230 nan 0.000 0.436 424 M N -0.632 118.910 119.600 -0.096 0.000 2.098 424 M HA -0.192 4.288 4.480 0.000 0.000 0.262 424 M C 2.374 178.573 176.300 -0.167 0.000 1.072 424 M CA 1.616 56.872 55.300 -0.074 0.000 1.133 424 M CB -0.232 32.402 32.600 0.057 0.000 1.344 424 M HN -0.030 nan 8.290 nan 0.000 0.414 425 K N -0.043 120.261 120.400 -0.161 0.000 2.057 425 K HA -0.151 4.169 4.320 0.000 0.000 0.207 425 K C 0.945 177.245 176.600 -0.500 0.000 1.049 425 K CA 1.617 57.742 56.287 -0.270 0.000 0.931 425 K CB -0.103 32.276 32.500 -0.201 0.000 0.714 425 K HN 0.395 nan 8.250 nan 0.000 0.440 426 H N -1.522 117.237 119.070 -0.519 0.000 2.505 426 H HA 0.282 4.838 4.556 0.000 0.000 0.289 426 H C -0.609 174.515 175.328 -0.341 0.000 1.052 426 H CA 0.399 56.170 56.048 -0.462 0.000 1.156 426 H CB 0.848 30.186 29.762 -0.707 0.000 1.507 426 H HN 0.043 nan 8.280 nan 0.000 0.548 427 T N -0.430 113.995 114.554 -0.215 0.000 4.278 427 T HA 0.039 4.389 4.350 0.000 0.000 0.319 427 T C 0.760 175.373 174.700 -0.144 0.000 0.904 427 T CA -0.605 61.394 62.100 -0.168 0.000 0.952 427 T CB 0.086 68.841 68.868 -0.188 0.000 1.093 427 T HN 0.329 nan 8.240 nan 0.000 0.464 428 R N 1.309 121.722 120.500 -0.146 0.000 3.549 428 R HA -0.208 4.132 4.340 0.000 0.000 0.236 428 R C 0.215 176.457 176.300 -0.096 0.000 1.030 428 R CA 0.570 56.598 56.100 -0.120 0.000 0.686 428 R CB -1.091 29.149 30.300 -0.099 0.000 1.080 428 R HN 0.567 nan 8.270 nan 0.000 0.503 429 M N 1.027 120.567 119.600 -0.100 0.000 2.233 429 M HA 0.053 4.533 4.480 0.000 0.000 0.350 429 M C 0.683 176.961 176.300 -0.038 0.000 1.176 429 M CA 0.275 55.533 55.300 -0.068 0.000 1.150 429 M CB 0.959 33.507 32.600 -0.087 0.000 1.530 429 M HN 0.231 nan 8.290 nan 0.000 0.459 430 T N 2.039 116.589 114.554 -0.006 0.000 2.813 430 T HA 0.091 4.441 4.350 0.000 0.000 0.297 430 T C 1.107 175.838 174.700 0.052 0.000 1.036 430 T CA -0.778 61.330 62.100 0.014 0.000 1.044 430 T CB 0.779 69.662 68.868 0.025 0.000 0.993 430 T HN 0.893 nan 8.240 nan 0.000 0.535 431 M N 0.744 120.385 119.600 0.068 0.000 2.149 431 M HA -0.141 4.339 4.480 0.000 0.000 0.261 431 M C 1.873 178.276 176.300 0.173 0.000 1.064 431 M CA 1.980 57.355 55.300 0.124 0.000 1.102 431 M CB -1.140 31.541 32.600 0.134 0.000 1.369 431 M HN 0.888 nan 8.290 nan 0.000 0.408 432 T N 0.160 114.793 114.554 0.132 0.000 2.857 432 T HA -0.106 4.244 4.350 0.000 0.000 0.266 432 T C 1.351 176.116 174.700 0.109 0.000 1.048 432 T CA 1.235 63.405 62.100 0.117 0.000 1.139 432 T CB -0.294 68.604 68.868 0.049 0.000 0.874 432 T HN 0.377 nan 8.240 nan 0.000 0.455 433 D N 1.403 121.869 120.400 0.110 0.000 2.097 433 D HA -0.011 4.629 4.640 0.000 0.000 0.195 433 D C 2.420 178.844 176.300 0.207 0.000 0.989 433 D CA 1.288 55.378 54.000 0.149 0.000 0.827 433 D CB -0.343 40.526 40.800 0.116 0.000 0.966 433 D HN 0.368 nan 8.370 nan 0.000 0.456 434 A N 0.235 123.159 122.820 0.175 0.000 1.877 434 A HA -0.223 4.097 4.320 0.000 0.000 0.216 434 A C 2.235 179.997 177.584 0.297 0.000 1.186 434 A CA 1.316 53.477 52.037 0.207 0.000 0.620 434 A CB -1.256 17.821 19.000 0.129 0.000 0.822 434 A HN 0.421 nan 8.150 nan 0.000 0.443 435 Y N 0.561 120.921 120.300 0.101 0.000 2.097 435 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 435 Y C 2.477 178.399 175.900 0.037 0.000 1.152 435 Y CA 1.980 60.123 58.100 0.072 0.000 1.136 435 Y CB -0.111 38.381 38.460 0.054 0.000 0.975 435 Y HN 0.274 nan 8.280 nan 0.000 0.498 436 K N -0.383 120.112 120.400 0.158 0.000 2.057 436 K HA -0.224 4.096 4.320 0.000 0.000 0.207 436 K C 1.873 178.463 176.600 -0.015 0.000 1.049 436 K CA 1.664 57.873 56.287 -0.130 0.000 0.931 436 K CB -0.549 31.656 32.500 -0.492 0.000 0.714 436 K HN 0.287 nan 8.250 nan 0.000 0.440 437 F N 1.934 121.930 119.950 0.077 0.000 2.043 437 F HA -0.292 4.235 4.527 -0.000 0.000 0.297 437 F C 2.058 177.938 175.800 0.135 0.000 1.121 437 F CA 1.446 59.577 58.000 0.219 0.000 1.199 437 F CB -0.524 38.584 39.000 0.180 0.000 0.968 437 F HN -0.277 nan 8.300 nan 0.000 0.478 438 V N 0.550 120.544 119.914 0.134 0.000 2.332 438 V HA -0.341 3.779 4.120 0.000 0.000 0.248 438 V C 2.405 178.481 176.094 -0.029 0.000 1.055 438 V CA 2.336 64.636 62.300 0.001 0.000 1.038 438 V CB -0.841 31.048 31.823 0.111 0.000 0.651 438 V HN 0.326 nan 8.190 nan 0.000 0.450 439 K N 1.015 121.461 120.400 0.076 0.000 2.032 439 K HA -0.142 4.178 4.320 0.000 0.000 0.209 439 K C 2.077 178.672 176.600 -0.009 0.000 1.048 439 K CA 1.937 58.269 56.287 0.075 0.000 0.927 439 K CB -1.109 31.459 32.500 0.114 0.000 0.712 439 K HN 0.400 nan 8.250 nan 0.000 0.441 440 G N 0.554 109.327 108.800 -0.044 0.000 2.469 440 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 440 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 440 G C 1.292 176.137 174.900 -0.092 0.000 1.150 440 G CA 1.223 46.303 45.100 -0.033 0.000 0.763 440 G HN 0.388 nan 8.290 nan 0.000 0.561 441 K N -0.759 119.528 120.400 -0.188 0.000 2.365 441 K HA 0.131 4.451 4.320 0.000 0.000 0.197 441 K C 1.285 177.833 176.600 -0.088 0.000 1.042 441 K CA 0.182 56.365 56.287 -0.174 0.000 0.987 441 K CB 0.317 32.647 32.500 -0.282 0.000 0.779 441 K HN 0.139 nan 8.250 nan 0.000 0.484 442 R N 0.350 120.817 120.500 -0.055 0.000 2.754 442 R HA 0.126 4.466 4.340 0.000 0.000 0.255 442 R C -2.597 173.711 176.300 0.013 0.000 1.723 442 R CA -1.336 54.755 56.100 -0.015 0.000 1.596 442 R CB 0.678 30.973 30.300 -0.009 0.000 1.424 442 R HN -0.145 nan 8.270 nan 0.000 0.662 443 P HA -0.248 nan 4.420 nan 0.000 0.219 443 P C 1.179 178.506 177.300 0.044 0.000 1.153 443 P CA 1.631 64.747 63.100 0.027 0.000 0.865 443 P CB -0.006 31.704 31.700 0.017 0.000 0.788 444 I N -5.047 115.548 120.570 0.041 0.000 2.756 444 I HA -0.075 4.095 4.170 0.000 0.000 0.262 444 I C 0.691 176.849 176.117 0.068 0.000 1.225 444 I CA 0.427 61.757 61.300 0.049 0.000 1.472 444 I CB -0.877 37.148 38.000 0.042 0.000 1.094 444 I HN -0.211 nan 8.210 nan 0.000 0.454 445 I N 2.481 123.097 120.570 0.076 0.000 2.996 445 I HA -0.146 4.024 4.170 0.000 0.000 0.310 445 I C 0.659 176.862 176.117 0.143 0.000 1.225 445 I CA 1.037 62.393 61.300 0.094 0.000 1.442 445 I CB -0.128 37.933 38.000 0.102 0.000 1.334 445 I HN 0.334 nan 8.210 nan 0.000 0.550 446 S N 7.668 123.436 115.700 0.114 0.000 2.612 446 S HA 0.382 4.852 4.470 0.000 0.000 0.167 446 S C -2.565 172.102 174.600 0.110 0.000 0.961 446 S CA -0.821 57.469 58.200 0.150 0.000 1.085 446 S CB 0.638 63.918 63.200 0.134 0.000 1.477 446 S HN 0.272 nan 8.310 nan 0.000 0.413 447 P HA 0.191 nan 4.420 nan 0.000 0.270 447 P C -0.422 176.962 177.300 0.139 0.000 1.223 447 P CA -0.219 62.967 63.100 0.143 0.000 0.785 447 P CB 0.389 32.118 31.700 0.048 0.000 0.923 448 N N 0.934 119.695 118.700 0.100 0.000 2.445 448 N HA 0.101 4.841 4.740 0.000 0.000 0.264 448 N C 0.829 176.315 175.510 -0.040 0.000 1.227 448 N CA -0.390 52.618 53.050 -0.070 0.000 0.963 448 N CB -0.072 38.241 38.487 -0.291 0.000 1.188 448 N HN 0.212 nan 8.380 nan 0.000 0.491 449 L N -0.649 120.554 121.223 -0.034 0.000 2.187 449 L HA -0.205 4.135 4.340 0.000 0.000 0.213 449 L C 1.982 178.852 176.870 0.000 0.000 1.100 449 L CA 1.394 56.240 54.840 0.009 0.000 0.765 449 L CB -0.769 41.293 42.059 0.005 0.000 0.904 449 L HN 0.732 nan 8.230 nan 0.000 0.437 450 N N 0.552 119.193 118.700 -0.099 0.000 2.058 450 N HA -0.217 4.523 4.740 0.000 0.000 0.191 450 N C 1.702 177.268 175.510 0.094 0.000 1.037 450 N CA 1.684 54.690 53.050 -0.074 0.000 0.848 450 N CB -0.181 38.173 38.487 -0.222 0.000 1.021 450 N HN 0.079 nan 8.380 nan 0.000 0.422 451 F N 0.365 120.345 119.950 0.050 0.000 2.234 451 F HA 0.006 4.533 4.527 0.000 0.000 0.299 451 F C 2.272 178.123 175.800 0.085 0.000 1.087 451 F CA 0.620 58.661 58.000 0.069 0.000 1.340 451 F CB -0.734 38.302 39.000 0.059 0.000 1.031 451 F HN 0.110 nan 8.300 nan 0.000 0.500 452 M N -0.020 119.731 119.600 0.252 0.000 2.117 452 M HA -0.081 4.399 4.480 0.000 0.000 0.262 452 M C 2.603 179.012 176.300 0.182 0.000 1.065 452 M CA 1.614 57.032 55.300 0.195 0.000 1.114 452 M CB -1.925 30.776 32.600 0.169 0.000 1.361 452 M HN 0.229 nan 8.290 nan 0.000 0.408 453 G N -0.262 108.629 108.800 0.151 0.000 2.418 453 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 453 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 453 G C 1.452 176.441 174.900 0.148 0.000 1.158 453 G CA 0.427 45.602 45.100 0.126 0.000 0.771 453 G HN 0.552 nan 8.290 nan 0.000 0.545 454 Q N -0.257 119.647 119.800 0.173 0.000 2.124 454 Q HA 0.074 4.415 4.340 0.000 0.000 0.202 454 Q C 2.589 178.747 176.000 0.265 0.000 0.977 454 Q CA 0.678 56.581 55.803 0.166 0.000 0.850 454 Q CB -0.223 28.601 28.738 0.143 0.000 0.901 454 Q HN 0.426 nan 8.270 nan 0.000 0.429 455 L N 0.278 121.684 121.223 0.306 0.000 2.156 455 L HA -0.141 4.199 4.340 0.000 0.000 0.208 455 L C 2.226 179.287 176.870 0.318 0.000 1.095 455 L CA 0.595 55.663 54.840 0.379 0.000 0.770 455 L CB -0.194 42.032 42.059 0.278 0.000 0.914 455 L HN 0.268 nan 8.230 nan 0.000 0.439 456 L N -0.441 120.917 121.223 0.225 0.000 2.027 456 L HA -0.225 4.115 4.340 0.000 0.000 0.206 456 L C 2.604 179.568 176.870 0.156 0.000 1.074 456 L CA 1.363 56.301 54.840 0.165 0.000 0.745 456 L CB -0.426 41.709 42.059 0.126 0.000 0.898 456 L HN 0.322 nan 8.230 nan 0.000 0.433 457 E N 0.205 120.505 120.200 0.166 0.000 2.058 457 E HA -0.305 4.045 4.350 0.000 0.000 0.194 457 E C 2.212 178.935 176.600 0.205 0.000 0.997 457 E CA 1.649 58.137 56.400 0.146 0.000 0.801 457 E CB -0.211 29.564 29.700 0.124 0.000 0.746 457 E HN 0.405 nan 8.360 nan 0.000 0.450 458 F N 1.582 121.602 119.950 0.117 0.000 2.095 458 F HA -0.240 4.287 4.527 0.000 0.000 0.298 458 F C 2.444 178.323 175.800 0.130 0.000 1.104 458 F CA 1.976 60.074 58.000 0.162 0.000 1.232 458 F CB -0.070 39.126 39.000 0.327 0.000 0.987 458 F HN 0.095 nan 8.300 nan 0.000 0.475 459 E N 0.215 120.439 120.200 0.040 0.000 2.118 459 E HA -0.305 4.045 4.350 0.000 0.000 0.195 459 E C 2.088 178.632 176.600 -0.094 0.000 0.992 459 E CA 1.549 57.884 56.400 -0.108 0.000 0.804 459 E CB -0.242 29.463 29.700 0.009 0.000 0.741 459 E HN 0.654 nan 8.360 nan 0.000 0.458 460 E N 0.092 120.283 120.200 -0.015 0.000 2.047 460 E HA -0.195 4.155 4.350 0.000 0.000 0.191 460 E C 1.705 178.285 176.600 -0.034 0.000 0.987 460 E CA 1.427 57.820 56.400 -0.011 0.000 0.799 460 E CB 0.067 29.780 29.700 0.023 0.000 0.752 460 E HN 0.236 nan 8.360 nan 0.000 0.449 461 D N 0.583 120.974 120.400 -0.016 0.000 2.116 461 D HA -0.202 4.438 4.640 0.000 0.000 0.193 461 D C 2.067 178.319 176.300 -0.080 0.000 0.998 461 D CA 0.927 54.920 54.000 -0.010 0.000 0.836 461 D CB -0.283 40.564 40.800 0.078 0.000 0.951 461 D HN 0.235 nan 8.370 nan 0.000 0.449 462 L N 0.701 121.797 121.223 -0.212 0.000 1.989 462 L HA -0.188 4.152 4.340 0.000 0.000 0.211 462 L C 2.067 178.854 176.870 -0.139 0.000 1.071 462 L CA 1.063 55.758 54.840 -0.240 0.000 0.749 462 L CB -0.474 41.340 42.059 -0.409 0.000 0.890 462 L HN 0.043 nan 8.230 nan 0.000 0.431 463 N N 0.146 118.775 118.700 -0.118 0.000 2.223 463 N HA -0.143 4.597 4.740 0.000 0.000 0.185 463 N C 1.344 176.824 175.510 -0.051 0.000 1.016 463 N CA 1.039 54.044 53.050 -0.076 0.000 0.863 463 N CB -0.442 38.009 38.487 -0.060 0.000 0.983 463 N HN 0.404 nan 8.380 nan 0.000 0.429 464 N N -0.073 118.602 118.700 -0.042 0.000 2.412 464 N HA 0.046 4.786 4.740 0.000 0.000 0.184 464 N C 1.220 176.717 175.510 -0.022 0.000 1.101 464 N CA 0.755 53.790 53.050 -0.025 0.000 0.881 464 N CB 0.490 38.969 38.487 -0.013 0.000 0.969 464 N HN 0.339 nan 8.380 nan 0.000 0.459 465 G N 0.496 109.277 108.800 -0.032 0.000 2.176 465 G HA2 -0.344 3.616 3.960 0.000 0.000 0.253 465 G HA3 -0.344 3.616 3.960 0.000 0.000 0.253 465 G C 0.999 175.896 174.900 -0.006 0.000 0.979 465 G CA 0.594 45.680 45.100 -0.024 0.000 0.641 465 G HN 0.389 nan 8.290 nan 0.000 0.530 466 V N -1.942 117.974 119.914 0.003 0.000 3.330 466 V HA 0.325 4.445 4.120 0.000 0.000 0.273 466 V C 0.825 176.944 176.094 0.042 0.000 1.179 466 V CA 1.743 64.055 62.300 0.021 0.000 1.174 466 V CB -0.403 31.435 31.823 0.026 0.000 0.794 466 V HN 0.520 nan 8.190 nan 0.000 0.527 467 T N 2.952 117.530 114.554 0.040 0.000 2.937 467 T HA 0.419 4.769 4.350 0.000 0.000 0.297 467 T C -2.901 171.826 174.700 0.045 0.000 0.991 467 T CA -0.757 61.392 62.100 0.082 0.000 0.990 467 T CB 2.131 71.098 68.868 0.164 0.000 0.991 467 T HN 0.271 nan 8.240 nan 0.000 0.440 468 P HA 0.030 nan 4.420 nan 0.000 0.257 468 P C -0.151 177.141 177.300 -0.013 0.000 1.269 468 P CA -0.223 62.889 63.100 0.020 0.000 1.122 468 P CB 0.133 31.856 31.700 0.039 0.000 1.285 469 R N 4.393 124.856 120.500 -0.061 0.000 2.399 469 R HA 0.176 4.516 4.340 0.000 0.000 0.324 469 R C 0.216 176.420 176.300 -0.160 0.000 1.030 469 R CA -0.344 55.675 56.100 -0.134 0.000 0.984 469 R CB -0.181 30.033 30.300 -0.143 0.000 0.961 469 R HN 0.451 nan 8.270 nan 0.000 0.433 470 I N 7.458 127.868 120.570 -0.266 0.000 2.294 470 I HA 0.023 4.193 4.170 0.000 0.000 0.295 470 I C 0.361 176.341 176.117 -0.229 0.000 1.098 470 I CA 0.021 61.180 61.300 -0.234 0.000 1.277 470 I CB 0.660 38.508 38.000 -0.253 0.000 1.434 470 I HN 0.540 nan 8.210 nan 0.000 0.498 471 L N 6.244 127.392 121.223 -0.125 0.000 3.073 471 L HA 0.216 4.556 4.340 0.000 0.000 0.242 471 L C 0.217 177.060 176.870 -0.045 0.000 1.317 471 L CA -0.084 54.701 54.840 -0.092 0.000 1.081 471 L CB -0.316 41.693 42.059 -0.083 0.000 1.456 471 L HN 0.501 nan 8.230 nan 0.000 0.525 472 T N 0.632 115.174 114.554 -0.021 0.000 2.737 472 T HA 0.140 4.490 4.350 0.000 0.000 0.296 472 T C -1.547 173.162 174.700 0.015 0.000 0.922 472 T CA -0.974 61.129 62.100 0.005 0.000 1.079 472 T CB 1.222 70.107 68.868 0.028 0.000 0.892 472 T HN 0.028 nan 8.240 nan 0.000 0.514 473 P HA -0.078 nan 4.420 nan 0.000 0.231 473 P C 1.350 178.663 177.300 0.021 0.000 1.154 473 P CA 0.522 63.627 63.100 0.008 0.000 0.762 473 P CB 0.130 31.829 31.700 -0.001 0.000 0.790 474 K N -0.800 119.618 120.400 0.030 0.000 2.374 474 K HA -0.199 4.122 4.320 0.000 0.000 0.202 474 K C 0.740 177.381 176.600 0.069 0.000 1.044 474 K CA 1.037 57.345 56.287 0.036 0.000 0.933 474 K CB -0.203 32.329 32.500 0.054 0.000 0.745 474 K HN 0.099 nan 8.250 nan 0.000 0.474 475 L N -0.196 121.093 121.223 0.109 0.000 2.674 475 L HA 0.260 4.600 4.340 0.000 0.000 0.182 475 L C 0.614 177.588 176.870 0.174 0.000 1.867 475 L CA -0.293 54.705 54.840 0.263 0.000 2.994 475 L CB -0.761 41.322 42.059 0.040 0.000 2.945 475 L HN 0.013 nan 8.230 nan 0.000 0.729 476 M N 0.695 120.375 119.600 0.133 0.000 2.146 476 M HA -0.013 4.467 4.480 0.000 0.000 0.401 476 M C 0.467 176.798 176.300 0.051 0.000 1.144 476 M CA 0.738 56.095 55.300 0.095 0.000 0.764 476 M CB -0.911 31.725 32.600 0.061 0.000 1.819 476 M HN 0.544 nan 8.290 nan 0.000 0.513 477 G N 2.180 111.008 108.800 0.045 0.000 2.528 477 G HA2 0.429 4.389 3.960 0.000 0.000 0.289 477 G HA3 0.429 4.389 3.960 0.000 0.000 0.289 477 G C 0.811 175.723 174.900 0.019 0.000 1.192 477 G CA -0.970 44.143 45.100 0.021 0.000 0.921 477 G HN 0.638 nan 8.290 nan 0.000 0.512 478 V N 0.486 120.405 119.914 0.010 0.000 2.250 478 V HA -0.256 3.864 4.120 0.000 0.000 0.250 478 V C 2.759 178.859 176.094 0.010 0.000 1.060 478 V CA 2.624 64.928 62.300 0.006 0.000 1.030 478 V CB -0.728 31.096 31.823 0.003 0.000 0.643 478 V HN 0.842 nan 8.190 nan 0.000 0.445 479 E N -0.311 119.898 120.200 0.015 0.000 2.085 479 E HA -0.226 4.124 4.350 0.000 0.000 0.194 479 E C 2.227 178.843 176.600 0.026 0.000 0.994 479 E CA 1.859 58.270 56.400 0.019 0.000 0.801 479 E CB -0.513 29.201 29.700 0.022 0.000 0.743 479 E HN 0.602 nan 8.360 nan 0.000 0.453 480 T N 1.441 116.016 114.554 0.035 0.000 2.684 480 T HA -0.134 4.216 4.350 0.000 0.000 0.267 480 T C 2.186 176.900 174.700 0.023 0.000 1.036 480 T CA 1.339 63.467 62.100 0.046 0.000 1.148 480 T CB -0.275 68.637 68.868 0.073 0.000 0.863 480 T HN -0.015 nan 8.240 nan 0.000 0.436 481 V N 1.333 121.253 119.914 0.009 0.000 2.469 481 V HA -0.149 3.971 4.120 0.000 0.000 0.251 481 V C 2.614 178.697 176.094 -0.017 0.000 1.064 481 V CA 1.262 63.553 62.300 -0.016 0.000 1.066 481 V CB -0.715 31.098 31.823 -0.016 0.000 0.667 481 V HN 0.332 nan 8.190 nan 0.000 0.461 482 V N -0.244 119.669 119.914 -0.003 0.000 2.307 482 V HA -0.244 3.876 4.120 0.000 0.000 0.245 482 V C 2.403 178.501 176.094 0.006 0.000 1.045 482 V CA 1.950 64.250 62.300 -0.001 0.000 1.024 482 V CB -0.700 31.126 31.823 0.004 0.000 0.651 482 V HN 0.535 nan 8.190 nan 0.000 0.449 483 K N -0.058 120.354 120.400 0.020 0.000 2.057 483 K HA -0.224 4.096 4.320 0.000 0.000 0.206 483 K C 2.195 178.830 176.600 0.058 0.000 1.050 483 K CA 1.609 57.921 56.287 0.042 0.000 0.935 483 K CB -0.185 32.352 32.500 0.061 0.000 0.715 483 K HN 0.390 nan 8.250 nan 0.000 0.439 484 E N 1.422 121.635 120.200 0.020 0.000 2.023 484 E HA -0.206 4.144 4.350 0.000 0.000 0.196 484 E C 1.851 178.417 176.600 -0.056 0.000 1.003 484 E CA 1.896 58.256 56.400 -0.067 0.000 0.809 484 E CB -0.317 29.282 29.700 -0.168 0.000 0.755 484 E HN 0.264 nan 8.360 nan 0.000 0.449 485 A N 0.778 123.570 122.820 -0.047 0.000 1.908 485 A HA -0.103 4.217 4.320 0.000 0.000 0.218 485 A C 2.475 180.049 177.584 -0.017 0.000 1.181 485 A CA 2.511 54.527 52.037 -0.036 0.000 0.627 485 A CB -1.190 17.793 19.000 -0.029 0.000 0.818 485 A HN 0.420 nan 8.150 nan 0.000 0.445 486 A N -0.254 122.564 122.820 -0.004 0.000 1.940 486 A HA 0.127 4.447 4.320 0.000 0.000 0.219 486 A C 2.491 180.072 177.584 -0.006 0.000 1.176 486 A CA 2.200 54.237 52.037 0.000 0.000 0.631 486 A CB -0.961 18.042 19.000 0.005 0.000 0.814 486 A HN 1.079 nan 8.150 nan 0.000 0.446 487 A N -0.354 122.474 122.820 0.013 0.000 1.898 487 A HA 0.019 4.339 4.320 0.000 0.000 0.216 487 A C 2.118 179.575 177.584 -0.211 0.000 1.181 487 A CA 1.368 53.397 52.037 -0.013 0.000 0.620 487 A CB -0.560 18.564 19.000 0.206 0.000 0.819 487 A HN 0.464 nan 8.150 nan 0.000 0.442 488 L N -0.399 120.767 121.223 -0.096 0.000 2.201 488 L HA -0.143 4.197 4.340 0.000 0.000 0.212 488 L C 2.392 179.206 176.870 -0.093 0.000 1.105 488 L CA 0.901 55.689 54.840 -0.088 0.000 0.775 488 L CB -0.467 41.605 42.059 0.022 0.000 0.913 488 L HN 0.373 nan 8.230 nan 0.000 0.440 489 E N -0.639 119.526 120.200 -0.060 0.000 2.204 489 E HA -0.249 4.101 4.350 0.000 0.000 0.194 489 E C 1.861 178.451 176.600 -0.017 0.000 0.989 489 E CA 1.027 57.415 56.400 -0.020 0.000 0.824 489 E CB -0.173 29.526 29.700 -0.002 0.000 0.756 489 E HN 0.553 nan 8.360 nan 0.000 0.477 490 H N 0.232 119.199 119.070 -0.172 0.000 2.495 490 H HA -0.041 4.515 4.556 0.000 0.000 0.287 490 H C 0.588 175.900 175.328 -0.026 0.000 1.033 490 H CA 0.788 56.760 56.048 -0.127 0.000 1.307 490 H CB 0.181 29.844 29.762 -0.166 0.000 1.401 490 H HN 0.056 nan 8.280 nan 0.000 0.555 491 H N 0.000 119.060 119.070 -0.016 0.000 2.539 491 H HA 0.000 4.556 4.556 0.000 0.000 0.296 491 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 491 H CB 0.000 29.780 29.762 0.029 0.000 1.292 491 H HN 0.000 nan 8.280 nan 0.000 0.496