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 3kn6_1_A DATA FIRST_RESID 415 DATA SEQUENCE KDSPFYQHYD LDLKDKPLGE GSFSICRKCV HKKSNQAFAV KIISKRMEAN DATA SEQUENCE TQKEITALKL CEGHPNIVKL HEVFHDQLHT FLVMELLNGG ELFERIKKKK DATA SEQUENCE HFSETEASYI MRKLVSAVSH MHDVGVVHRD LKPENLLFTD XXXXLEIKII DATA SEQUENCE DFGFARLKPP XXXXXXXXXX XXXXXXXXXX XXNGYDESCD LWSLGVILYT DATA SEQUENCE MLSGQVPFQX XXXXXXcTSA VEIMKKIKKG DFSFEGEAWK NVSQEAKDLI DATA SEQUENCE QGLLTVDPNK RLKMSGLRYN EWLQDGSQLS SNPLMTPDIL GSSGAAVHTc DATA SEQUENCE VKATFHAFNK YKREG 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 415 K HA 0.000 nan 4.320 nan 0.000 0.191 415 K C 0.000 176.631 176.600 0.051 0.000 0.988 415 K CA 0.000 56.309 56.287 0.037 0.000 0.838 415 K CB 0.000 32.518 32.500 0.030 0.000 1.064 416 D N 3.023 123.448 120.400 0.041 0.000 2.443 416 D HA 0.014 4.654 4.640 0.000 0.000 0.239 416 D C 0.482 176.846 176.300 0.106 0.000 1.136 416 D CA 0.510 54.550 54.000 0.068 0.000 0.879 416 D CB 0.884 41.705 40.800 0.036 0.000 1.195 416 D HN 0.113 nan 8.370 nan 0.000 0.443 417 S N 2.187 117.997 115.700 0.184 0.000 2.558 417 S HA 0.070 4.540 4.470 0.000 0.000 0.288 417 S C -1.709 172.931 174.600 0.067 0.000 1.318 417 S CA -0.970 57.331 58.200 0.167 0.000 1.056 417 S CB 1.179 64.523 63.200 0.240 0.000 0.853 417 S HN 0.160 nan 8.310 nan 0.000 0.505 418 P HA -0.189 nan 4.420 nan 0.000 0.218 418 P C 1.190 178.350 177.300 -0.233 0.000 1.154 418 P CA 1.230 64.388 63.100 0.097 0.000 0.872 418 P CB -0.134 31.777 31.700 0.353 0.000 0.790 419 F N -0.907 118.556 119.950 -0.812 0.000 2.091 419 F HA -0.258 4.270 4.527 0.000 0.000 0.299 419 F C 1.952 177.290 175.800 -0.770 0.000 1.103 419 F CA 1.629 58.786 58.000 -1.405 0.000 1.228 419 F CB -1.009 36.837 39.000 -1.923 0.000 0.984 419 F HN -0.102 nan 8.300 nan 0.000 0.477 420 Y N 1.013 121.069 120.300 -0.408 0.000 2.509 420 Y HA -0.118 4.432 4.550 0.000 0.000 0.293 420 Y C 2.353 178.050 175.900 -0.338 0.000 1.133 420 Y CA 1.161 59.061 58.100 -0.333 0.000 1.283 420 Y CB -1.088 37.313 38.460 -0.098 0.000 1.001 420 Y HN 0.381 nan 8.280 nan 0.000 0.555 421 Q N -1.458 118.201 119.800 -0.235 0.000 2.451 421 Q HA -0.030 4.311 4.340 0.000 0.000 0.206 421 Q C 0.672 176.290 176.000 -0.637 0.000 0.947 421 Q CA 1.068 56.651 55.803 -0.366 0.000 0.937 421 Q CB -0.091 28.440 28.738 -0.345 0.000 1.025 421 Q HN 0.573 nan 8.270 nan 0.000 0.511 422 H N -1.378 117.432 119.070 -0.433 0.000 3.017 422 H HA 0.237 4.793 4.556 0.000 0.000 0.255 422 H C -0.352 174.449 175.328 -0.878 0.000 0.990 422 H CA 0.204 55.900 56.048 -0.586 0.000 1.205 422 H CB 0.779 30.279 29.762 -0.438 0.000 1.460 422 H HN 0.121 nan 8.280 nan 0.000 0.478 423 Y N 0.738 120.657 120.300 -0.636 0.000 2.545 423 Y HA 0.316 4.866 4.550 0.000 0.000 0.348 423 Y C -0.496 175.154 175.900 -0.417 0.000 1.002 423 Y CA -1.148 56.594 58.100 -0.596 0.000 1.039 423 Y CB 1.880 39.751 38.460 -0.981 0.000 1.271 423 Y HN -0.128 nan 8.280 nan 0.000 0.467 424 D N 2.102 122.499 120.400 -0.006 0.000 2.308 424 D HA 0.323 4.963 4.640 0.000 0.000 0.242 424 D C -1.204 175.207 176.300 0.185 0.000 1.059 424 D CA -0.447 53.598 54.000 0.075 0.000 0.830 424 D CB 2.381 43.203 40.800 0.037 0.000 1.161 424 D HN 0.220 nan 8.370 nan 0.000 0.494 425 L N 2.671 124.047 121.223 0.256 0.000 2.292 425 L HA 0.214 4.554 4.340 0.000 0.000 0.284 425 L C -0.212 176.762 176.870 0.172 0.000 1.065 425 L CA -0.221 54.786 54.840 0.279 0.000 0.806 425 L CB 0.851 43.139 42.059 0.381 0.000 1.175 425 L HN 0.183 nan 8.230 nan 0.000 0.431 426 D N 5.627 126.115 120.400 0.146 0.000 2.505 426 D HA 0.110 4.750 4.640 0.000 0.000 0.242 426 D C 1.011 177.362 176.300 0.085 0.000 1.136 426 D CA -0.296 53.765 54.000 0.100 0.000 0.954 426 D CB 1.063 41.918 40.800 0.091 0.000 1.002 426 D HN 0.281 nan 8.370 nan 0.000 0.512 427 L N 1.752 123.022 121.223 0.077 0.000 2.622 427 L HA -0.087 4.253 4.340 0.000 0.000 0.233 427 L C 2.281 179.180 176.870 0.049 0.000 1.156 427 L CA 1.134 56.015 54.840 0.067 0.000 0.866 427 L CB -0.224 41.872 42.059 0.062 0.000 0.980 427 L HN 0.250 nan 8.230 nan 0.000 0.448 428 K N -1.895 118.531 120.400 0.044 0.000 2.137 428 K HA 0.022 4.342 4.320 0.000 0.000 0.202 428 K C 0.024 176.643 176.600 0.033 0.000 1.052 428 K CA 0.332 56.639 56.287 0.034 0.000 0.961 428 K CB -0.092 32.425 32.500 0.029 0.000 0.741 428 K HN 0.089 nan 8.250 nan 0.000 0.452 429 D N 2.947 123.370 120.400 0.038 0.000 2.304 429 D HA 0.044 4.684 4.640 0.000 0.000 0.247 429 D C -0.554 175.767 176.300 0.036 0.000 1.089 429 D CA -0.250 53.772 54.000 0.035 0.000 0.910 429 D CB 1.220 42.043 40.800 0.039 0.000 1.199 429 D HN 0.237 nan 8.370 nan 0.000 0.426 430 K N 1.252 121.669 120.400 0.029 0.000 2.276 430 K HA 0.321 4.641 4.320 0.000 0.000 0.259 430 K C -2.352 174.266 176.600 0.030 0.000 1.001 430 K CA -1.188 55.115 56.287 0.026 0.000 0.927 430 K CB -0.229 32.283 32.500 0.019 0.000 0.969 430 K HN 0.062 nan 8.250 nan 0.000 0.490 431 P HA -0.049 nan 4.420 nan 0.000 0.267 431 P C 0.325 177.641 177.300 0.026 0.000 1.201 431 P CA -0.062 63.053 63.100 0.026 0.000 0.775 431 P CB 0.410 32.119 31.700 0.014 0.000 0.854 432 L N 0.158 121.400 121.223 0.031 0.000 2.217 432 L HA 0.181 4.521 4.340 0.000 0.000 0.211 432 L C 1.290 178.174 176.870 0.024 0.000 1.107 432 L CA 1.033 55.892 54.840 0.031 0.000 0.783 432 L CB -0.582 41.502 42.059 0.042 0.000 0.919 432 L HN 0.588 nan 8.230 nan 0.000 0.442 433 G N -0.829 107.982 108.800 0.020 0.000 2.451 433 G HA2 0.487 4.447 3.960 0.000 0.000 0.292 433 G HA3 0.487 4.447 3.960 0.000 0.000 0.292 433 G C -1.741 173.164 174.900 0.008 0.000 1.427 433 G CA -0.539 44.571 45.100 0.017 0.000 0.792 433 G HN -0.045 nan 8.290 nan 0.000 0.498 434 E N -1.512 118.694 120.200 0.010 0.000 2.390 434 E HA 0.662 5.012 4.350 0.000 0.000 0.277 434 E C -0.154 176.449 176.600 0.005 0.000 0.939 434 E CA -0.634 55.764 56.400 -0.003 0.000 0.769 434 E CB 2.718 32.412 29.700 -0.010 0.000 1.251 434 E HN 0.939 nan 8.360 nan 0.000 0.450 435 G N -0.061 108.733 108.800 -0.011 0.000 2.870 435 G HA2 0.311 4.272 3.960 0.000 0.000 0.299 435 G HA3 0.311 4.272 3.960 0.000 0.000 0.299 435 G C -1.024 173.855 174.900 -0.036 0.000 1.324 435 G CA -0.616 44.483 45.100 -0.003 0.000 0.808 435 G HN 0.315 nan 8.290 nan 0.000 0.535 436 S N 0.190 115.875 115.700 -0.025 0.000 2.506 436 S HA 0.278 4.748 4.470 0.000 0.000 0.291 436 S C -0.029 174.608 174.600 0.061 0.000 1.230 436 S CA 0.170 58.341 58.200 -0.048 0.000 1.107 436 S CB -0.731 62.496 63.200 0.044 0.000 0.942 436 S HN 0.708 nan 8.310 nan 0.000 0.502 437 F N 1.236 121.174 119.950 -0.021 0.000 3.093 437 F HA -0.252 4.276 4.527 0.000 0.000 0.287 437 F C 0.843 176.620 175.800 -0.038 0.000 0.882 437 F CA 0.875 58.863 58.000 -0.019 0.000 1.063 437 F CB -2.281 36.707 39.000 -0.020 0.000 1.097 437 F HN 0.533 nan 8.300 nan 0.000 0.604 438 S N -0.797 114.931 115.700 0.045 0.000 2.556 438 S HA 0.881 5.351 4.470 0.000 0.000 0.271 438 S C -0.835 173.736 174.600 -0.047 0.000 1.135 438 S CA -0.833 57.358 58.200 -0.017 0.000 0.858 438 S CB 3.133 66.316 63.200 -0.030 0.000 1.114 438 S HN 0.374 nan 8.310 nan 0.000 0.468 439 I N 0.816 121.337 120.570 -0.081 0.000 2.802 439 I HA 0.655 4.826 4.170 0.000 0.000 0.298 439 I C -1.459 174.618 176.117 -0.067 0.000 1.176 439 I CA -0.696 60.566 61.300 -0.065 0.000 1.025 439 I CB 2.062 40.021 38.000 -0.068 0.000 1.243 439 I HN 1.058 nan 8.210 nan 0.000 0.424 440 C N 7.164 126.447 119.300 -0.029 0.000 2.319 440 C HA 0.699 5.159 4.460 0.000 0.000 0.323 440 C C -0.400 174.599 174.990 0.016 0.000 1.277 440 C CA -0.303 58.709 59.018 -0.009 0.000 1.517 440 C CB 0.403 28.150 27.740 0.011 0.000 2.206 440 C HN 0.854 nan 8.230 nan 0.000 0.486 441 R N 3.457 123.976 120.500 0.033 0.000 2.854 441 R HA 0.461 4.801 4.340 0.000 0.000 0.271 441 R C -0.920 175.444 176.300 0.107 0.000 0.994 441 R CA -0.835 55.306 56.100 0.068 0.000 0.945 441 R CB 1.819 32.168 30.300 0.082 0.000 1.194 441 R HN 0.680 nan 8.270 nan 0.000 0.476 442 K N 1.513 121.982 120.400 0.115 0.000 2.295 442 K HA 0.252 4.573 4.320 0.000 0.000 0.270 442 K C -0.551 176.168 176.600 0.198 0.000 1.011 442 K CA -0.134 56.240 56.287 0.145 0.000 0.953 442 K CB 0.528 33.097 32.500 0.114 0.000 0.956 442 K HN 0.768 nan 8.250 nan 0.000 0.477 443 C N -0.049 119.406 119.300 0.259 0.000 3.291 443 C HA 0.756 5.217 4.460 0.000 0.000 0.316 443 C C -0.958 174.254 174.990 0.371 0.000 1.391 443 C CA -1.035 58.176 59.018 0.322 0.000 1.394 443 C CB 0.809 28.799 27.740 0.416 0.000 1.744 443 C HN 0.427 nan 8.230 nan 0.000 0.461 444 V N 1.471 121.598 119.914 0.354 0.000 2.588 444 V HA 0.417 4.537 4.120 0.000 0.000 0.304 444 V C -0.096 176.190 176.094 0.319 0.000 1.042 444 V CA -0.132 62.368 62.300 0.333 0.000 0.877 444 V CB 1.333 33.258 31.823 0.169 0.000 0.996 444 V HN 1.045 nan 8.190 nan 0.000 0.425 445 H N 4.339 123.550 119.070 0.235 0.000 2.955 445 H HA 0.164 4.720 4.556 0.000 0.000 0.290 445 H C 0.921 176.146 175.328 -0.171 0.000 1.047 445 H CA 0.285 56.197 56.048 -0.226 0.000 1.484 445 H CB 0.854 30.568 29.762 -0.080 0.000 1.501 445 H HN 0.693 nan 8.280 nan 0.000 0.521 446 K N 3.663 123.706 120.400 -0.595 0.000 1.977 446 K HA -0.224 4.096 4.320 0.000 0.000 0.218 446 K C 1.924 178.343 176.600 -0.303 0.000 1.051 446 K CA 1.811 57.870 56.287 -0.379 0.000 0.953 446 K CB 0.094 32.359 32.500 -0.391 0.000 0.727 446 K HN 0.362 nan 8.250 nan 0.000 0.445 447 K N 0.538 120.681 120.400 -0.429 0.000 2.097 447 K HA -0.099 4.221 4.320 0.000 0.000 0.206 447 K C 2.240 178.839 176.600 -0.001 0.000 1.049 447 K CA 1.663 57.845 56.287 -0.175 0.000 0.933 447 K CB -0.293 32.133 32.500 -0.123 0.000 0.717 447 K HN 0.180 nan 8.250 nan 0.000 0.442 448 S N -0.380 115.432 115.700 0.188 0.000 2.458 448 S HA -0.075 4.395 4.470 0.000 0.000 0.223 448 S C 0.958 175.650 174.600 0.153 0.000 1.019 448 S CA 0.977 59.336 58.200 0.265 0.000 0.937 448 S CB -0.200 63.255 63.200 0.425 0.000 0.788 448 S HN 0.451 nan 8.310 nan 0.000 0.511 449 N N 0.156 118.933 118.700 0.128 0.000 2.863 449 N HA -0.188 4.552 4.740 0.000 0.000 0.245 449 N C -0.417 175.154 175.510 0.102 0.000 1.001 449 N CA 1.026 54.127 53.050 0.085 0.000 0.901 449 N CB -1.635 36.876 38.487 0.041 0.000 1.124 449 N HN 0.696 nan 8.380 nan 0.000 0.582 450 Q N 0.049 119.945 119.800 0.161 0.000 2.354 450 Q HA 0.529 4.869 4.340 0.000 0.000 0.244 450 Q C 0.003 176.024 176.000 0.035 0.000 0.969 450 Q CA 0.358 56.182 55.803 0.035 0.000 0.885 450 Q CB 0.983 29.703 28.738 -0.030 0.000 1.241 450 Q HN 0.399 nan 8.270 nan 0.000 0.461 451 A N 2.222 124.941 122.820 -0.169 0.000 2.316 451 A HA 0.685 5.005 4.320 0.000 0.000 0.284 451 A C -1.036 176.321 177.584 -0.378 0.000 1.115 451 A CA -0.147 51.841 52.037 -0.083 0.000 0.812 451 A CB 0.340 19.314 19.000 -0.043 0.000 1.064 451 A HN 0.601 nan 8.150 nan 0.000 0.489 452 F N -0.490 119.562 119.950 0.170 0.000 2.692 452 F HA 0.659 5.186 4.527 0.000 0.000 0.320 452 F C 0.410 176.295 175.800 0.142 0.000 1.123 452 F CA -0.302 57.797 58.000 0.166 0.000 0.961 452 F CB 1.946 41.068 39.000 0.203 0.000 1.383 452 F HN 0.714 nan 8.300 nan 0.000 0.483 453 A N 0.902 123.927 122.820 0.342 0.000 2.324 453 A HA 0.747 5.067 4.320 0.000 0.000 0.330 453 A C -1.567 176.125 177.584 0.181 0.000 1.165 453 A CA -0.768 51.397 52.037 0.213 0.000 0.813 453 A CB 1.510 20.602 19.000 0.154 0.000 1.197 453 A HN 0.658 nan 8.150 nan 0.000 0.484 454 V N 2.632 122.617 119.914 0.117 0.000 2.487 454 V HA 0.524 4.644 4.120 0.000 0.000 0.298 454 V C -0.291 175.782 176.094 -0.035 0.000 1.028 454 V CA -0.738 61.579 62.300 0.028 0.000 0.860 454 V CB 1.558 33.371 31.823 -0.017 0.000 0.991 454 V HN 0.912 nan 8.190 nan 0.000 0.427 455 K N 7.055 127.416 120.400 -0.064 0.000 2.253 455 K HA 0.561 4.881 4.320 0.000 0.000 0.277 455 K C -0.998 175.470 176.600 -0.220 0.000 1.053 455 K CA -0.490 55.736 56.287 -0.102 0.000 0.892 455 K CB 0.817 33.282 32.500 -0.059 0.000 1.102 455 K HN 0.728 nan 8.250 nan 0.000 0.469 456 I N 6.908 127.301 120.570 -0.295 0.000 2.330 456 I HA 0.329 4.500 4.170 0.000 0.000 0.289 456 I C -0.389 175.511 176.117 -0.362 0.000 1.001 456 I CA -0.765 60.216 61.300 -0.532 0.000 1.193 456 I CB 1.137 38.736 38.000 -0.668 0.000 1.345 456 I HN 0.468 nan 8.210 nan 0.000 0.461 457 I N 4.464 124.853 120.570 -0.302 0.000 2.545 457 I HA 0.267 4.438 4.170 0.000 0.000 0.292 457 I C 0.327 176.471 176.117 0.045 0.000 1.040 457 I CA -0.634 60.611 61.300 -0.091 0.000 1.068 457 I CB 2.113 40.057 38.000 -0.093 0.000 1.251 457 I HN 0.477 nan 8.210 nan 0.000 0.424 458 S N 3.973 119.755 115.700 0.137 0.000 2.562 458 S HA 0.113 4.583 4.470 0.000 0.000 0.281 458 S C 1.189 175.735 174.600 -0.091 0.000 1.333 458 S CA -0.262 57.965 58.200 0.045 0.000 1.052 458 S CB 0.641 63.864 63.200 0.038 0.000 0.884 458 S HN 0.548 nan 8.310 nan 0.000 0.506 459 K N 2.886 123.204 120.400 -0.136 0.000 2.442 459 K HA -0.085 4.236 4.320 0.000 0.000 0.198 459 K C 1.941 178.451 176.600 -0.151 0.000 1.044 459 K CA 0.538 56.763 56.287 -0.104 0.000 0.948 459 K CB -0.267 32.187 32.500 -0.076 0.000 0.762 459 K HN 0.605 nan 8.250 nan 0.000 0.472 460 R N 0.786 121.141 120.500 -0.243 0.000 2.117 460 R HA -0.063 4.277 4.340 0.000 0.000 0.243 460 R C 1.387 177.502 176.300 -0.309 0.000 1.143 460 R CA 1.334 57.219 56.100 -0.359 0.000 0.968 460 R CB -0.041 29.831 30.300 -0.715 0.000 0.863 460 R HN 0.011 nan 8.270 nan 0.000 0.444 461 M N 0.156 119.612 119.600 -0.241 0.000 2.549 461 M HA 0.120 4.600 4.480 0.000 0.000 0.273 461 M C 0.877 177.124 176.300 -0.087 0.000 1.213 461 M CA 0.149 55.361 55.300 -0.145 0.000 0.976 461 M CB 0.809 33.359 32.600 -0.083 0.000 1.457 461 M HN 0.044 nan 8.290 nan 0.000 0.485 462 E N 1.917 122.070 120.200 -0.079 0.000 2.118 462 E HA -0.101 4.249 4.350 0.000 0.000 0.195 462 E C 1.927 178.511 176.600 -0.026 0.000 0.992 462 E CA 1.980 58.359 56.400 -0.035 0.000 0.804 462 E CB 0.120 29.809 29.700 -0.019 0.000 0.741 462 E HN 0.451 nan 8.360 nan 0.000 0.458 463 A N 0.476 123.274 122.820 -0.037 0.000 1.908 463 A HA -0.265 4.055 4.320 0.000 0.000 0.218 463 A C 2.194 179.762 177.584 -0.027 0.000 1.181 463 A CA 1.992 54.012 52.037 -0.028 0.000 0.627 463 A CB -1.001 17.981 19.000 -0.031 0.000 0.818 463 A HN 0.414 nan 8.150 nan 0.000 0.445 464 N N -0.726 117.950 118.700 -0.040 0.000 2.188 464 N HA -0.148 4.592 4.740 0.000 0.000 0.184 464 N C 1.865 177.347 175.510 -0.046 0.000 1.018 464 N CA 2.386 55.408 53.050 -0.047 0.000 0.858 464 N CB -0.312 38.131 38.487 -0.072 0.000 0.989 464 N HN 0.541 nan 8.380 nan 0.000 0.426 465 T N -1.807 112.721 114.554 -0.043 0.000 2.904 465 T HA -0.055 4.295 4.350 0.000 0.000 0.267 465 T C 1.704 176.394 174.700 -0.016 0.000 1.059 465 T CA 0.678 62.756 62.100 -0.038 0.000 1.137 465 T CB -0.245 68.594 68.868 -0.047 0.000 0.879 465 T HN 0.066 nan 8.240 nan 0.000 0.467 466 Q N 1.066 120.866 119.800 -0.001 0.000 2.135 466 Q HA -0.091 4.250 4.340 0.000 0.000 0.204 466 Q C 2.358 178.356 176.000 -0.004 0.000 0.981 466 Q CA 1.392 57.199 55.803 0.007 0.000 0.856 466 Q CB -0.442 28.301 28.738 0.008 0.000 0.902 466 Q HN 0.542 nan 8.270 nan 0.000 0.425 467 K N 1.387 121.783 120.400 -0.007 0.000 2.026 467 K HA -0.192 4.128 4.320 0.000 0.000 0.208 467 K C 1.812 178.415 176.600 0.004 0.000 1.048 467 K CA 1.605 57.893 56.287 0.001 0.000 0.929 467 K CB -0.121 32.382 32.500 0.006 0.000 0.713 467 K HN 0.289 nan 8.250 nan 0.000 0.439 468 E N 0.346 120.544 120.200 -0.003 0.000 2.085 468 E HA -0.169 4.181 4.350 0.000 0.000 0.194 468 E C 2.213 178.798 176.600 -0.025 0.000 0.994 468 E CA 1.335 57.740 56.400 0.009 0.000 0.801 468 E CB -0.119 29.576 29.700 -0.008 0.000 0.743 468 E HN 0.373 nan 8.360 nan 0.000 0.453 469 I N 0.664 121.214 120.570 -0.034 0.000 2.226 469 I HA -0.248 3.923 4.170 0.000 0.000 0.245 469 I C 2.438 178.515 176.117 -0.066 0.000 1.100 469 I CA 1.452 62.721 61.300 -0.052 0.000 1.374 469 I CB -0.351 37.631 38.000 -0.029 0.000 1.057 469 I HN 0.170 nan 8.210 nan 0.000 0.413 470 T N 0.750 115.277 114.554 -0.044 0.000 2.746 470 T HA -0.149 4.201 4.350 0.000 0.000 0.267 470 T C 2.073 176.733 174.700 -0.067 0.000 1.039 470 T CA 1.398 63.471 62.100 -0.044 0.000 1.142 470 T CB -0.333 68.521 68.868 -0.023 0.000 0.866 470 T HN 0.472 nan 8.240 nan 0.000 0.444 471 A N 1.290 124.070 122.820 -0.067 0.000 1.883 471 A HA -0.018 4.302 4.320 0.000 0.000 0.217 471 A C 2.309 179.712 177.584 -0.303 0.000 1.186 471 A CA 1.295 53.273 52.037 -0.097 0.000 0.624 471 A CB -0.924 18.093 19.000 0.027 0.000 0.822 471 A HN 0.465 nan 8.150 nan 0.000 0.444 472 L N -0.867 120.124 121.223 -0.387 0.000 2.046 472 L HA -0.211 4.129 4.340 0.000 0.000 0.208 472 L C 2.600 179.318 176.870 -0.254 0.000 1.077 472 L CA 1.832 56.390 54.840 -0.470 0.000 0.747 472 L CB -0.334 41.531 42.059 -0.322 0.000 0.896 472 L HN 0.351 nan 8.230 nan 0.000 0.432 473 K N -0.270 120.036 120.400 -0.157 0.000 2.167 473 K HA -0.063 4.257 4.320 0.000 0.000 0.203 473 K C 2.099 178.660 176.600 -0.064 0.000 1.052 473 K CA 0.819 57.050 56.287 -0.093 0.000 0.956 473 K CB -0.061 32.399 32.500 -0.067 0.000 0.735 473 K HN 0.212 nan 8.250 nan 0.000 0.451 474 L N 0.402 121.582 121.223 -0.073 0.000 2.083 474 L HA -0.235 4.106 4.340 0.000 0.000 0.209 474 L C 2.103 178.956 176.870 -0.027 0.000 1.083 474 L CA 0.922 55.734 54.840 -0.046 0.000 0.752 474 L CB -0.277 41.754 42.059 -0.047 0.000 0.899 474 L HN 0.286 nan 8.230 nan 0.000 0.433 475 C N -0.725 118.547 119.300 -0.048 0.000 2.618 475 C HA 0.009 4.469 4.460 0.000 0.000 0.264 475 C C 1.349 176.438 174.990 0.166 0.000 1.334 475 C CA -0.789 58.264 59.018 0.059 0.000 1.731 475 C CB -1.228 26.497 27.740 -0.026 0.000 1.852 475 C HN 0.389 nan 8.230 nan 0.000 0.566 476 E N 0.670 120.903 120.200 0.055 0.000 2.502 476 E HA 0.265 4.615 4.350 0.000 0.000 0.261 476 E C 1.254 177.896 176.600 0.070 0.000 0.974 476 E CA 1.114 57.532 56.400 0.031 0.000 0.936 476 E CB 0.104 29.798 29.700 -0.010 0.000 0.926 476 E HN 0.529 nan 8.360 nan 0.000 0.459 477 G N 3.438 112.257 108.800 0.033 0.000 2.238 477 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 477 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 477 G C 0.059 174.933 174.900 -0.043 0.000 0.996 477 G CA 0.252 45.351 45.100 -0.001 0.000 0.632 477 G HN 0.844 nan 8.290 nan 0.000 0.503 478 H N 2.612 121.607 119.070 -0.125 0.000 2.803 478 H HA 0.454 5.011 4.556 0.000 0.000 0.330 478 H C -0.846 174.438 175.328 -0.073 0.000 1.057 478 H CA -0.521 55.424 56.048 -0.172 0.000 1.458 478 H CB 1.473 31.119 29.762 -0.193 0.000 1.470 478 H HN 0.061 nan 8.280 nan 0.000 0.560 479 P HA -0.064 nan 4.420 nan 0.000 0.226 479 P C -0.377 176.972 177.300 0.082 0.000 1.153 479 P CA 1.136 64.193 63.100 -0.073 0.000 0.777 479 P CB 0.315 31.920 31.700 -0.159 0.000 0.794 480 N N -0.817 118.084 118.700 0.335 0.000 2.328 480 N HA 0.245 4.985 4.740 0.000 0.000 0.247 480 N C -0.244 175.356 175.510 0.149 0.000 1.165 480 N CA -0.078 53.101 53.050 0.214 0.000 0.873 480 N CB 0.267 38.861 38.487 0.179 0.000 1.125 480 N HN 0.121 nan 8.380 nan 0.000 0.513 481 I N 0.419 121.095 120.570 0.176 0.000 2.498 481 I HA 0.229 4.399 4.170 0.000 0.000 0.290 481 I C -0.073 176.116 176.117 0.121 0.000 1.032 481 I CA -1.224 60.173 61.300 0.162 0.000 1.073 481 I CB 2.176 40.282 38.000 0.176 0.000 1.251 481 I HN -0.162 nan 8.210 nan 0.000 0.426 482 V N 5.802 125.802 119.914 0.143 0.000 2.814 482 V HA -0.051 4.069 4.120 0.000 0.000 0.307 482 V C 0.248 176.348 176.094 0.011 0.000 1.089 482 V CA 0.421 62.774 62.300 0.087 0.000 1.212 482 V CB 0.991 32.888 31.823 0.123 0.000 0.912 482 V HN 0.710 nan 8.190 nan 0.000 0.497 483 K N 5.694 126.062 120.400 -0.054 0.000 2.227 483 K HA 0.402 4.722 4.320 0.000 0.000 0.280 483 K C -0.876 175.569 176.600 -0.259 0.000 1.041 483 K CA -0.351 55.823 56.287 -0.187 0.000 0.905 483 K CB 1.090 33.410 32.500 -0.300 0.000 1.068 483 K HN 0.613 nan 8.250 nan 0.000 0.470 484 L N 5.550 126.651 121.223 -0.204 0.000 2.283 484 L HA 0.274 4.614 4.340 0.000 0.000 0.287 484 L C 0.155 176.919 176.870 -0.177 0.000 1.073 484 L CA 0.617 55.367 54.840 -0.151 0.000 0.822 484 L CB 0.250 42.245 42.059 -0.106 0.000 1.186 484 L HN 0.895 nan 8.230 nan 0.000 0.436 485 H N 2.415 121.483 119.070 -0.003 0.000 2.329 485 H HA 0.272 4.828 4.556 0.000 0.000 0.306 485 H C -0.120 175.154 175.328 -0.091 0.000 1.062 485 H CA 1.138 57.167 56.048 -0.032 0.000 1.364 485 H CB 0.489 30.226 29.762 -0.042 0.000 1.409 485 H HN 0.628 nan 8.280 nan 0.000 0.519 486 E N 0.115 120.322 120.200 0.010 0.000 2.383 486 E HA 0.427 4.777 4.350 0.000 0.000 0.275 486 E C -1.450 175.038 176.600 -0.186 0.000 0.918 486 E CA -0.675 55.637 56.400 -0.148 0.000 0.764 486 E CB 3.520 33.115 29.700 -0.174 0.000 1.252 486 E HN -0.143 nan 8.360 nan 0.000 0.449 487 V N 2.239 121.950 119.914 -0.339 0.000 2.540 487 V HA 0.519 4.639 4.120 0.000 0.000 0.302 487 V C -1.071 174.742 176.094 -0.469 0.000 1.035 487 V CA -0.628 61.519 62.300 -0.256 0.000 0.873 487 V CB 0.816 32.554 31.823 -0.143 0.000 0.992 487 V HN 0.505 nan 8.190 nan 0.000 0.428 488 F N 2.077 122.017 119.950 -0.016 0.000 2.577 488 F HA 0.681 5.208 4.527 0.000 0.000 0.318 488 F C -0.039 175.750 175.800 -0.018 0.000 1.065 488 F CA -0.611 57.409 58.000 0.034 0.000 0.929 488 F CB 2.001 40.998 39.000 -0.005 0.000 1.237 488 F HN 0.470 nan 8.300 nan 0.000 0.468 489 H N -0.109 119.178 119.070 0.362 0.000 2.679 489 H HA 0.477 5.033 4.556 0.000 0.000 0.360 489 H C -1.231 174.271 175.328 0.289 0.000 1.105 489 H CA -0.853 55.377 56.048 0.303 0.000 1.196 489 H CB 1.672 31.534 29.762 0.165 0.000 1.636 489 H HN 0.615 nan 8.280 nan 0.000 0.531 490 D N -0.022 120.642 120.400 0.441 0.000 2.714 490 D HA 0.123 4.764 4.640 0.000 0.000 0.278 490 D C 0.646 177.083 176.300 0.229 0.000 1.102 490 D CA -0.765 53.426 54.000 0.318 0.000 1.108 490 D CB 0.874 41.879 40.800 0.341 0.000 1.444 490 D HN 0.455 nan 8.370 nan 0.000 0.568 491 Q N -0.958 118.933 119.800 0.152 0.000 2.291 491 Q HA 0.039 4.379 4.340 0.000 0.000 0.205 491 Q C 1.442 177.451 176.000 0.014 0.000 0.970 491 Q CA 0.751 56.601 55.803 0.078 0.000 0.876 491 Q CB 0.123 28.894 28.738 0.055 0.000 0.935 491 Q HN 0.415 nan 8.270 nan 0.000 0.455 492 L N -0.865 120.349 121.223 -0.015 0.000 2.286 492 L HA 0.098 4.438 4.340 0.000 0.000 0.203 492 L C 0.707 177.293 176.870 -0.474 0.000 1.068 492 L CA 0.983 55.666 54.840 -0.262 0.000 0.811 492 L CB 0.005 41.874 42.059 -0.316 0.000 0.989 492 L HN 0.242 nan 8.230 nan 0.000 0.467 493 H N -0.939 118.145 119.070 0.024 0.000 2.865 493 H HA 0.384 4.940 4.556 0.000 0.000 0.372 493 H C -0.736 174.496 175.328 -0.159 0.000 1.173 493 H CA -0.427 55.509 56.048 -0.188 0.000 1.147 493 H CB 1.986 31.425 29.762 -0.537 0.000 1.805 493 H HN -0.186 nan 8.280 nan 0.000 0.553 494 T N 2.419 116.868 114.554 -0.175 0.000 2.797 494 T HA 0.418 4.769 4.350 0.000 0.000 0.279 494 T C -0.331 174.132 174.700 -0.394 0.000 0.991 494 T CA -0.522 61.438 62.100 -0.232 0.000 0.979 494 T CB 0.229 68.968 68.868 -0.215 0.000 0.943 494 T HN 0.217 nan 8.240 nan 0.000 0.444 495 F N 2.863 122.661 119.950 -0.253 0.000 2.402 495 F HA 0.493 5.021 4.527 0.000 0.000 0.355 495 F C -0.468 175.222 175.800 -0.184 0.000 1.123 495 F CA -1.148 56.678 58.000 -0.289 0.000 1.021 495 F CB 1.030 39.763 39.000 -0.444 0.000 1.160 495 F HN 0.175 nan 8.300 nan 0.000 0.451 496 L N 4.979 126.176 121.223 -0.045 0.000 2.264 496 L HA 0.410 4.750 4.340 0.000 0.000 0.287 496 L C -0.342 176.530 176.870 0.004 0.000 1.039 496 L CA -0.538 54.287 54.840 -0.025 0.000 0.829 496 L CB 1.193 43.225 42.059 -0.045 0.000 1.211 496 L HN 0.311 nan 8.230 nan 0.000 0.427 497 V N 4.964 124.897 119.914 0.031 0.000 2.389 497 V HA 0.420 4.540 4.120 0.000 0.000 0.264 497 V C 0.449 176.609 176.094 0.109 0.000 1.049 497 V CA -0.349 61.968 62.300 0.027 0.000 0.932 497 V CB 0.822 32.581 31.823 -0.105 0.000 1.011 497 V HN 0.596 nan 8.190 nan 0.000 0.475 498 M N 3.542 123.254 119.600 0.186 0.000 2.598 498 M HA 0.464 4.944 4.480 0.000 0.000 0.317 498 M C 0.237 176.809 176.300 0.455 0.000 1.201 498 M CA -0.835 54.598 55.300 0.221 0.000 0.971 498 M CB 1.622 34.305 32.600 0.137 0.000 1.657 498 M HN 0.831 nan 8.290 nan 0.000 0.470 499 E N 1.175 121.614 120.200 0.399 0.000 2.413 499 E HA 0.228 4.578 4.350 0.000 0.000 0.263 499 E C -0.988 175.757 176.600 0.241 0.000 1.015 499 E CA -0.325 56.343 56.400 0.445 0.000 0.916 499 E CB 0.946 30.848 29.700 0.336 0.000 0.947 499 E HN 0.609 nan 8.360 nan 0.000 0.440 500 L N 4.687 125.999 121.223 0.149 0.000 2.315 500 L HA 0.187 4.527 4.340 0.000 0.000 0.283 500 L C -0.672 176.241 176.870 0.071 0.000 1.089 500 L CA -0.468 54.426 54.840 0.089 0.000 0.833 500 L CB 0.257 42.329 42.059 0.022 0.000 1.170 500 L HN 0.616 nan 8.230 nan 0.000 0.442 501 L N 5.722 126.993 121.223 0.079 0.000 2.259 501 L HA 0.282 4.623 4.340 0.000 0.000 0.288 501 L C 0.610 177.523 176.870 0.072 0.000 1.051 501 L CA -0.016 54.870 54.840 0.076 0.000 0.824 501 L CB 0.725 42.828 42.059 0.073 0.000 1.206 501 L HN 0.657 nan 8.230 nan 0.000 0.429 502 N N 1.756 120.497 118.700 0.069 0.000 2.230 502 N HA 0.051 4.791 4.740 0.000 0.000 0.202 502 N C 1.612 177.164 175.510 0.070 0.000 1.119 502 N CA -0.011 53.075 53.050 0.059 0.000 0.851 502 N CB 0.688 39.199 38.487 0.038 0.000 0.990 502 N HN 0.791 nan 8.380 nan 0.000 0.497 503 G N 0.151 109.017 108.800 0.111 0.000 2.985 503 G HA2 0.359 4.319 3.960 0.000 0.000 0.209 503 G HA3 0.359 4.319 3.960 0.000 0.000 0.209 503 G C 0.696 175.680 174.900 0.141 0.000 1.165 503 G CA 0.299 45.477 45.100 0.129 0.000 0.776 503 G HN 0.373 nan 8.290 nan 0.000 0.541 504 G N -0.277 108.600 108.800 0.128 0.000 2.781 504 G HA2 -0.163 3.797 3.960 0.000 0.000 0.683 504 G HA3 -0.163 3.797 3.960 0.000 0.000 0.683 504 G C -0.355 174.643 174.900 0.163 0.000 1.390 504 G CA -0.507 44.660 45.100 0.112 0.000 0.850 504 G HN 0.431 nan 8.290 nan 0.000 0.557 505 E N -0.526 119.733 120.200 0.099 0.000 2.408 505 E HA 0.262 4.612 4.350 0.000 0.000 0.259 505 E C 1.681 178.361 176.600 0.135 0.000 1.110 505 E CA -0.176 56.258 56.400 0.056 0.000 0.929 505 E CB 0.792 30.495 29.700 0.005 0.000 0.971 505 E HN 0.655 nan 8.360 nan 0.000 0.438 506 L N 2.530 123.753 121.223 -0.000 0.000 1.978 506 L HA -0.243 4.098 4.340 0.000 0.000 0.218 506 L C 1.590 178.590 176.870 0.217 0.000 1.075 506 L CA 1.957 56.855 54.840 0.096 0.000 0.767 506 L CB -0.451 41.450 42.059 -0.263 0.000 0.890 506 L HN 0.588 nan 8.230 nan 0.000 0.434 507 F N 0.076 120.053 119.950 0.045 0.000 2.407 507 F HA -0.043 4.484 4.527 0.000 0.000 0.299 507 F C 2.507 178.291 175.800 -0.026 0.000 1.097 507 F CA 0.632 58.623 58.000 -0.014 0.000 1.422 507 F CB -0.932 38.066 39.000 -0.004 0.000 1.067 507 F HN 0.231 nan 8.300 nan 0.000 0.539 508 E N -0.018 120.288 120.200 0.176 0.000 2.106 508 E HA -0.129 4.221 4.350 0.000 0.000 0.192 508 E C 2.403 179.029 176.600 0.043 0.000 0.984 508 E CA 0.530 56.981 56.400 0.085 0.000 0.806 508 E CB -0.274 29.465 29.700 0.064 0.000 0.750 508 E HN 0.366 nan 8.360 nan 0.000 0.458 509 R N 0.324 120.861 120.500 0.061 0.000 2.073 509 R HA 0.032 4.372 4.340 0.000 0.000 0.229 509 R C 2.526 178.764 176.300 -0.102 0.000 1.120 509 R CA 0.659 56.727 56.100 -0.052 0.000 0.967 509 R CB -0.221 29.969 30.300 -0.183 0.000 0.862 509 R HN 0.173 nan 8.270 nan 0.000 0.436 510 I N 0.732 121.241 120.570 -0.101 0.000 2.286 510 I HA -0.292 3.879 4.170 0.000 0.000 0.248 510 I C 2.452 178.452 176.117 -0.195 0.000 1.115 510 I CA 1.235 62.359 61.300 -0.293 0.000 1.392 510 I CB -0.237 37.482 38.000 -0.468 0.000 1.065 510 I HN 0.125 nan 8.210 nan 0.000 0.418 511 K N 1.408 121.746 120.400 -0.103 0.000 2.209 511 K HA -0.155 4.165 4.320 0.000 0.000 0.204 511 K C 1.909 178.475 176.600 -0.056 0.000 1.048 511 K CA 1.235 57.477 56.287 -0.074 0.000 0.940 511 K CB 0.134 32.612 32.500 -0.037 0.000 0.729 511 K HN 0.248 nan 8.250 nan 0.000 0.451 512 K N 0.835 121.201 120.400 -0.056 0.000 2.314 512 K HA -0.025 4.295 4.320 0.000 0.000 0.198 512 K C 0.022 176.602 176.600 -0.033 0.000 1.045 512 K CA 0.434 56.696 56.287 -0.041 0.000 0.988 512 K CB 0.257 32.731 32.500 -0.044 0.000 0.783 512 K HN 0.178 nan 8.250 nan 0.000 0.484 513 K N 1.107 121.484 120.400 -0.038 0.000 2.205 513 K HA 0.165 4.486 4.320 0.000 0.000 0.279 513 K C 0.325 176.940 176.600 0.024 0.000 1.027 513 K CA -0.367 55.922 56.287 0.003 0.000 0.932 513 K CB 1.871 34.388 32.500 0.028 0.000 1.032 513 K HN -0.250 nan 8.250 nan 0.000 0.466 514 K N 1.026 121.456 120.400 0.051 0.000 2.103 514 K HA -0.129 4.191 4.320 0.000 0.000 0.204 514 K C 0.014 176.679 176.600 0.109 0.000 1.052 514 K CA 1.075 57.397 56.287 0.060 0.000 0.945 514 K CB 0.019 32.551 32.500 0.054 0.000 0.722 514 K HN 0.752 nan 8.250 nan 0.000 0.443 515 H N -1.195 117.906 119.070 0.051 0.000 2.459 515 H HA 0.360 4.917 4.556 0.000 0.000 0.332 515 H C -1.826 173.606 175.328 0.173 0.000 1.094 515 H CA -0.866 55.227 56.048 0.074 0.000 1.224 515 H CB 0.771 30.553 29.762 0.033 0.000 1.449 515 H HN -0.043 nan 8.280 nan 0.000 0.484 516 F N 4.685 124.270 119.950 -0.609 0.000 2.588 516 F HA 0.428 4.955 4.527 0.000 0.000 0.318 516 F C -1.281 174.237 175.800 -0.469 0.000 1.155 516 F CA -0.341 57.417 58.000 -0.402 0.000 0.967 516 F CB 1.574 40.477 39.000 -0.163 0.000 1.236 516 F HN 0.687 nan 8.300 nan 0.000 0.455 517 S N 3.402 118.571 115.700 -0.885 0.000 2.709 517 S HA 0.467 4.937 4.470 0.000 0.000 0.302 517 S C 0.509 174.796 174.600 -0.522 0.000 1.127 517 S CA -0.661 57.208 58.200 -0.553 0.000 0.905 517 S CB 1.866 64.937 63.200 -0.216 0.000 1.151 517 S HN 0.723 nan 8.310 nan 0.000 0.510 518 E N 0.483 120.560 120.200 -0.204 0.000 2.153 518 E HA -0.126 4.225 4.350 0.000 0.000 0.194 518 E C 1.971 178.479 176.600 -0.154 0.000 0.988 518 E CA 1.745 58.146 56.400 0.002 0.000 0.811 518 E CB -0.391 29.451 29.700 0.237 0.000 0.746 518 E HN 0.895 nan 8.360 nan 0.000 0.466 519 T N -1.185 113.258 114.554 -0.186 0.000 2.821 519 T HA -0.125 4.225 4.350 0.000 0.000 0.267 519 T C 1.679 176.280 174.700 -0.165 0.000 1.046 519 T CA 1.064 63.044 62.100 -0.199 0.000 1.139 519 T CB -0.127 68.664 68.868 -0.127 0.000 0.871 519 T HN 0.127 nan 8.240 nan 0.000 0.454 520 E N 1.465 121.541 120.200 -0.206 0.000 2.072 520 E HA 0.140 4.490 4.350 0.000 0.000 0.190 520 E C 2.659 179.270 176.600 0.019 0.000 0.982 520 E CA 0.856 57.191 56.400 -0.108 0.000 0.803 520 E CB -0.332 29.286 29.700 -0.136 0.000 0.755 520 E HN 0.660 nan 8.360 nan 0.000 0.453 521 A N 0.885 123.596 122.820 -0.182 0.000 1.933 521 A HA -0.189 4.131 4.320 0.000 0.000 0.218 521 A C 2.253 179.966 177.584 0.216 0.000 1.175 521 A CA 1.709 53.858 52.037 0.186 0.000 0.628 521 A CB -0.535 18.594 19.000 0.216 0.000 0.814 521 A HN 0.206 nan 8.150 nan 0.000 0.444 522 S N -2.100 113.526 115.700 -0.123 0.000 2.402 522 S HA -0.163 4.307 4.470 0.000 0.000 0.229 522 S C 1.836 176.371 174.600 -0.108 0.000 1.021 522 S CA 1.375 59.306 58.200 -0.447 0.000 0.974 522 S CB -0.526 61.978 63.200 -1.160 0.000 0.800 522 S HN 0.658 nan 8.310 nan 0.000 0.484 523 Y N 1.832 122.057 120.300 -0.124 0.000 2.145 523 Y HA -0.082 4.468 4.550 0.000 0.000 0.286 523 Y C 1.829 177.756 175.900 0.045 0.000 1.145 523 Y CA 1.894 59.973 58.100 -0.035 0.000 1.148 523 Y CB -0.369 38.086 38.460 -0.009 0.000 0.981 523 Y HN 0.289 nan 8.280 nan 0.000 0.507 524 I N -0.707 119.996 120.570 0.221 0.000 2.202 524 I HA -0.320 3.850 4.170 0.000 0.000 0.242 524 I C 2.420 178.577 176.117 0.067 0.000 1.091 524 I CA 1.622 63.019 61.300 0.161 0.000 1.368 524 I CB -0.384 37.807 38.000 0.319 0.000 1.058 524 I HN 0.315 nan 8.210 nan 0.000 0.410 525 M N 0.736 120.416 119.600 0.133 0.000 2.149 525 M HA -0.216 4.264 4.480 0.000 0.000 0.261 525 M C 2.273 178.602 176.300 0.049 0.000 1.064 525 M CA 1.763 57.144 55.300 0.134 0.000 1.102 525 M CB -0.507 32.271 32.600 0.297 0.000 1.369 525 M HN -0.032 nan 8.290 nan 0.000 0.408 526 R N -0.283 120.212 120.500 -0.008 0.000 2.081 526 R HA -0.149 4.192 4.340 0.000 0.000 0.235 526 R C 2.058 178.318 176.300 -0.067 0.000 1.131 526 R CA 1.746 57.816 56.100 -0.051 0.000 0.960 526 R CB -0.086 30.148 30.300 -0.110 0.000 0.856 526 R HN 0.391 nan 8.270 nan 0.000 0.436 527 K N 0.108 120.441 120.400 -0.112 0.000 2.057 527 K HA -0.120 4.200 4.320 0.000 0.000 0.206 527 K C 2.107 178.691 176.600 -0.026 0.000 1.050 527 K CA 1.327 57.570 56.287 -0.073 0.000 0.935 527 K CB -0.122 32.303 32.500 -0.124 0.000 0.715 527 K HN 0.216 nan 8.250 nan 0.000 0.439 528 L N 0.708 121.901 121.223 -0.050 0.000 2.056 528 L HA -0.173 4.167 4.340 0.000 0.000 0.207 528 L C 2.410 179.231 176.870 -0.081 0.000 1.078 528 L CA 0.861 55.656 54.840 -0.075 0.000 0.749 528 L CB -0.591 41.427 42.059 -0.068 0.000 0.901 528 L HN -0.031 nan 8.230 nan 0.000 0.433 529 V N -0.822 119.064 119.914 -0.047 0.000 2.343 529 V HA -0.308 3.812 4.120 0.000 0.000 0.247 529 V C 2.740 178.797 176.094 -0.061 0.000 1.051 529 V CA 2.050 64.319 62.300 -0.052 0.000 1.036 529 V CB -0.479 31.334 31.823 -0.016 0.000 0.654 529 V HN 0.475 nan 8.190 nan 0.000 0.451 530 S N -0.125 115.565 115.700 -0.018 0.000 2.359 530 S HA -0.217 4.254 4.470 0.000 0.000 0.224 530 S C 2.144 176.709 174.600 -0.059 0.000 1.035 530 S CA 1.770 60.001 58.200 0.052 0.000 1.018 530 S CB -0.363 62.932 63.200 0.159 0.000 0.876 530 S HN 0.621 nan 8.310 nan 0.000 0.448 531 A N 0.787 123.449 122.820 -0.262 0.000 1.877 531 A HA -0.023 4.297 4.320 0.000 0.000 0.216 531 A C 2.374 179.775 177.584 -0.306 0.000 1.186 531 A CA 1.922 53.574 52.037 -0.642 0.000 0.620 531 A CB -1.143 17.624 19.000 -0.388 0.000 0.822 531 A HN 0.469 nan 8.150 nan 0.000 0.443 532 V N -0.332 119.442 119.914 -0.233 0.000 2.343 532 V HA -0.208 3.912 4.120 0.000 0.000 0.247 532 V C 2.811 178.676 176.094 -0.381 0.000 1.051 532 V CA 2.252 64.369 62.300 -0.304 0.000 1.036 532 V CB -0.780 30.850 31.823 -0.321 0.000 0.654 532 V HN 0.683 nan 8.190 nan 0.000 0.451 533 S N -0.561 115.010 115.700 -0.216 0.000 2.359 533 S HA -0.323 4.147 4.470 0.000 0.000 0.224 533 S C 2.106 176.709 174.600 0.005 0.000 1.035 533 S CA 2.283 60.421 58.200 -0.103 0.000 1.018 533 S CB -0.424 62.758 63.200 -0.029 0.000 0.876 533 S HN 0.824 nan 8.310 nan 0.000 0.448 534 H N 0.756 119.785 119.070 -0.069 0.000 2.353 534 H HA 0.053 4.609 4.556 0.000 0.000 0.300 534 H C 2.102 177.453 175.328 0.038 0.000 1.090 534 H CA 2.312 58.363 56.048 0.004 0.000 1.327 534 H CB -0.391 29.382 29.762 0.018 0.000 1.383 534 H HN 0.402 nan 8.280 nan 0.000 0.508 535 M N -0.734 118.842 119.600 -0.039 0.000 2.073 535 M HA -0.231 4.249 4.480 0.000 0.000 0.258 535 M C 2.175 178.572 176.300 0.162 0.000 1.070 535 M CA 2.181 57.510 55.300 0.048 0.000 1.103 535 M CB -0.513 32.190 32.600 0.171 0.000 1.321 535 M HN 0.539 nan 8.290 nan 0.000 0.405 536 H N -1.281 117.811 119.070 0.037 0.000 2.423 536 H HA -0.148 4.408 4.556 0.000 0.000 0.297 536 H C 1.649 177.018 175.328 0.067 0.000 1.075 536 H CA 0.878 56.975 56.048 0.082 0.000 1.342 536 H CB -0.049 29.748 29.762 0.059 0.000 1.395 536 H HN 0.383 nan 8.280 nan 0.000 0.530 537 D N 0.834 121.309 120.400 0.125 0.000 2.219 537 D HA -0.113 4.527 4.640 0.000 0.000 0.205 537 D C 1.779 178.078 176.300 -0.002 0.000 0.970 537 D CA 0.854 54.886 54.000 0.054 0.000 0.851 537 D CB 0.189 41.011 40.800 0.036 0.000 0.943 537 D HN 0.295 nan 8.370 nan 0.000 0.488 538 V N -3.579 116.295 119.914 -0.066 0.000 3.342 538 V HA 0.543 4.663 4.120 0.000 0.000 0.322 538 V C 1.139 177.231 176.094 -0.003 0.000 1.370 538 V CA 0.239 62.497 62.300 -0.071 0.000 1.170 538 V CB -0.188 31.533 31.823 -0.170 0.000 1.101 538 V HN 0.196 nan 8.190 nan 0.000 0.442 539 G N 0.010 108.853 108.800 0.071 0.000 2.171 539 G HA2 -0.155 3.805 3.960 0.000 0.000 0.238 539 G HA3 -0.155 3.805 3.960 0.000 0.000 0.238 539 G C -0.217 174.815 174.900 0.221 0.000 1.039 539 G CA 0.072 45.218 45.100 0.077 0.000 0.759 539 G HN 0.980 nan 8.290 nan 0.000 0.501 540 V N 0.380 120.485 119.914 0.318 0.000 2.531 540 V HA 0.726 4.846 4.120 0.000 0.000 0.301 540 V C 0.493 176.804 176.094 0.362 0.000 1.034 540 V CA -0.411 62.097 62.300 0.348 0.000 0.865 540 V CB 2.002 33.973 31.823 0.247 0.000 0.995 540 V HN 1.097 nan 8.190 nan 0.000 0.424 541 V N 1.340 121.395 119.914 0.234 0.000 2.513 541 V HA 0.532 4.653 4.120 0.000 0.000 0.299 541 V C 0.904 177.112 176.094 0.191 0.000 1.035 541 V CA -0.320 62.032 62.300 0.086 0.000 0.889 541 V CB 1.519 33.137 31.823 -0.342 0.000 0.988 541 V HN 0.909 nan 8.190 nan 0.000 0.440 542 H N 4.141 123.276 119.070 0.109 0.000 2.355 542 H HA 0.142 4.698 4.556 0.000 0.000 0.303 542 H C 1.511 176.858 175.328 0.032 0.000 1.061 542 H CA 1.901 57.946 56.048 -0.005 0.000 1.368 542 H CB 0.388 30.045 29.762 -0.176 0.000 1.412 542 H HN 0.885 nan 8.280 nan 0.000 0.523 543 R N -0.679 119.971 120.500 0.250 0.000 3.840 543 R HA -0.176 4.164 4.340 0.000 0.000 0.464 543 R C -0.430 176.002 176.300 0.219 0.000 0.986 543 R CA 1.267 57.480 56.100 0.189 0.000 1.305 543 R CB -1.447 28.919 30.300 0.109 0.000 1.950 543 R HN 0.334 nan 8.270 nan 0.000 0.526 544 D N 0.182 120.816 120.400 0.391 0.000 2.865 544 D HA 0.192 4.832 4.640 0.000 0.000 0.347 544 D C -0.270 176.179 176.300 0.248 0.000 1.498 544 D CA -0.202 53.952 54.000 0.256 0.000 0.787 544 D CB 0.360 41.235 40.800 0.126 0.000 1.190 544 D HN 0.143 nan 8.370 nan 0.000 0.445 545 L N 1.495 122.828 121.223 0.184 0.000 2.544 545 L HA 0.128 4.469 4.340 0.000 0.000 0.240 545 L C 0.633 177.458 176.870 -0.076 0.000 1.421 545 L CA 0.405 55.189 54.840 -0.094 0.000 1.206 545 L CB -0.538 41.461 42.059 -0.100 0.000 1.463 545 L HN -0.162 nan 8.230 nan 0.000 0.437 546 K N 0.888 121.101 120.400 -0.313 0.000 2.098 546 K HA 0.225 4.545 4.320 0.000 0.000 0.257 546 K C -1.431 174.948 176.600 -0.368 0.000 0.999 546 K CA -1.777 54.130 56.287 -0.632 0.000 0.924 546 K CB 0.679 32.743 32.500 -0.727 0.000 1.028 546 K HN -0.137 nan 8.250 nan 0.000 0.466 547 P HA -0.289 nan 4.420 nan 0.000 0.217 547 P C 0.852 177.968 177.300 -0.306 0.000 1.151 547 P CA 1.516 64.351 63.100 -0.441 0.000 0.849 547 P CB 0.075 31.508 31.700 -0.445 0.000 0.787 548 E N -0.489 119.606 120.200 -0.175 0.000 2.409 548 E HA -0.146 4.204 4.350 0.000 0.000 0.198 548 E C 0.875 177.422 176.600 -0.090 0.000 1.024 548 E CA 0.934 57.286 56.400 -0.080 0.000 0.861 548 E CB -1.010 28.701 29.700 0.019 0.000 0.788 548 E HN 0.378 nan 8.360 nan 0.000 0.521 549 N N 0.472 119.091 118.700 -0.134 0.000 2.268 549 N HA 0.183 4.923 4.740 0.000 0.000 0.204 549 N C -0.743 174.675 175.510 -0.155 0.000 1.124 549 N CA -0.211 52.776 53.050 -0.105 0.000 0.838 549 N CB 0.419 38.860 38.487 -0.077 0.000 0.994 549 N HN 0.102 nan 8.380 nan 0.000 0.489 550 L N 1.784 122.886 121.223 -0.201 0.000 2.301 550 L HA 0.458 4.799 4.340 0.000 0.000 0.278 550 L C -1.112 175.616 176.870 -0.236 0.000 1.022 550 L CA -0.653 54.037 54.840 -0.250 0.000 0.854 550 L CB 0.842 42.706 42.059 -0.324 0.000 1.226 550 L HN -0.085 nan 8.230 nan 0.000 0.429 551 L N 2.824 123.930 121.223 -0.195 0.000 2.346 551 L HA 0.556 4.896 4.340 0.000 0.000 0.274 551 L C -0.330 176.441 176.870 -0.166 0.000 1.007 551 L CA -0.041 54.731 54.840 -0.113 0.000 0.818 551 L CB 1.760 43.809 42.059 -0.015 0.000 1.284 551 L HN 0.172 nan 8.230 nan 0.000 0.424 552 F N 0.104 120.060 119.950 0.010 0.000 2.375 552 F HA 0.440 4.967 4.527 0.000 0.000 0.333 552 F C 0.854 176.672 175.800 0.030 0.000 1.104 552 F CA -0.436 57.579 58.000 0.026 0.000 1.149 552 F CB 1.522 40.538 39.000 0.027 0.000 1.190 552 F HN 0.430 nan 8.300 nan 0.000 0.533 553 T N 0.903 115.606 114.554 0.249 0.000 2.929 553 T HA 0.281 4.631 4.350 0.000 0.000 0.331 553 T C -0.281 174.507 174.700 0.146 0.000 1.120 553 T CA -1.191 61.003 62.100 0.156 0.000 0.973 553 T CB -0.377 68.559 68.868 0.114 0.000 1.036 553 T HN 0.524 nan 8.240 nan 0.000 0.502 560 E N 1.250 121.610 120.200 0.265 0.000 2.249 560 E HA 0.386 4.736 4.350 0.000 0.000 0.280 560 E C -0.273 176.429 176.600 0.170 0.000 1.016 560 E CA -0.386 56.143 56.400 0.216 0.000 0.830 560 E CB 3.070 32.841 29.700 0.118 0.000 1.081 560 E HN 0.340 nan 8.360 nan 0.000 0.395 561 I N 2.485 123.053 120.570 -0.004 0.000 2.472 561 I HA 0.149 4.319 4.170 0.000 0.000 0.290 561 I C -0.359 175.647 176.117 -0.186 0.000 1.016 561 I CA -0.148 60.922 61.300 -0.383 0.000 1.348 561 I CB 0.370 38.001 38.000 -0.616 0.000 1.417 561 I HN 0.193 nan 8.210 nan 0.000 0.521 562 K N 7.704 127.987 120.400 -0.196 0.000 2.464 562 K HA 0.502 4.822 4.320 0.000 0.000 0.253 562 K C -1.277 175.272 176.600 -0.084 0.000 0.933 562 K CA -0.766 55.477 56.287 -0.073 0.000 0.801 562 K CB 2.606 35.105 32.500 -0.001 0.000 1.271 562 K HN 0.525 nan 8.250 nan 0.000 0.430 563 I N 4.594 125.145 120.570 -0.033 0.000 2.365 563 I HA 0.293 4.463 4.170 0.000 0.000 0.291 563 I C 0.477 176.646 176.117 0.088 0.000 1.004 563 I CA -0.583 60.680 61.300 -0.061 0.000 1.311 563 I CB 0.576 38.504 38.000 -0.121 0.000 1.401 563 I HN 0.513 nan 8.210 nan 0.000 0.491 564 I N 1.938 122.539 120.570 0.052 0.000 3.237 564 I HA 0.625 4.795 4.170 0.000 0.000 0.308 564 I C -0.530 175.698 176.117 0.185 0.000 1.093 564 I CA -0.764 60.638 61.300 0.171 0.000 1.001 564 I CB 1.668 39.730 38.000 0.104 0.000 1.245 564 I HN 0.493 nan 8.210 nan 0.000 0.485 565 D N 1.262 121.800 120.400 0.231 0.000 3.437 565 D HA -0.216 4.424 4.640 0.000 0.000 0.243 565 D C -0.646 175.636 176.300 -0.031 0.000 1.104 565 D CA 0.619 54.703 54.000 0.140 0.000 1.009 565 D CB -0.802 40.060 40.800 0.102 0.000 0.937 565 D HN 0.557 nan 8.370 nan 0.000 0.417 566 F N 0.347 120.257 119.950 -0.067 0.000 2.663 566 F HA 0.338 4.865 4.527 0.000 0.000 0.299 566 F C 2.294 177.989 175.800 -0.175 0.000 1.143 566 F CA 0.295 58.179 58.000 -0.192 0.000 1.387 566 F CB 0.312 39.268 39.000 -0.072 0.000 1.019 566 F HN 0.365 nan 8.300 nan 0.000 0.523 567 G N -0.319 108.434 108.800 -0.077 0.000 2.450 567 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 567 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 567 G C 1.194 175.872 174.900 -0.370 0.000 1.130 567 G CA 0.701 45.655 45.100 -0.244 0.000 0.760 567 G HN 0.355 nan 8.290 nan 0.000 0.557 568 F N 1.323 121.211 119.950 -0.104 0.000 2.664 568 F HA 0.583 5.110 4.527 0.000 0.000 0.303 568 F C 1.660 177.417 175.800 -0.071 0.000 1.092 568 F CA -0.845 57.109 58.000 -0.077 0.000 1.305 568 F CB 0.128 39.084 39.000 -0.073 0.000 1.054 568 F HN 0.161 nan 8.300 nan 0.000 0.565 569 A N 0.897 123.747 122.820 0.049 0.000 2.429 569 A HA 0.520 4.840 4.320 0.000 0.000 0.242 569 A C 0.483 178.140 177.584 0.121 0.000 1.088 569 A CA -0.101 51.989 52.037 0.087 0.000 0.784 569 A CB 0.408 19.522 19.000 0.189 0.000 1.038 569 A HN 0.146 nan 8.150 nan 0.000 0.501 570 R N -0.232 120.361 120.500 0.157 0.000 2.750 570 R HA 0.565 4.905 4.340 0.000 0.000 0.281 570 R C -1.316 175.161 176.300 0.295 0.000 0.972 570 R CA -0.594 55.622 56.100 0.193 0.000 0.912 570 R CB 1.354 31.773 30.300 0.198 0.000 1.187 570 R HN 0.687 nan 8.270 nan 0.000 0.464 571 L N 1.650 122.993 121.223 0.201 0.000 2.322 571 L HA 0.475 4.816 4.340 0.000 0.000 0.279 571 L C 0.748 177.556 176.870 -0.103 0.000 1.036 571 L CA -0.785 54.120 54.840 0.108 0.000 0.807 571 L CB 1.293 43.369 42.059 0.028 0.000 1.226 571 L HN 0.304 nan 8.230 nan 0.000 0.433 572 K N 4.173 124.284 120.400 -0.482 0.000 2.412 572 K HA 0.178 4.498 4.320 0.000 0.000 0.281 572 K C -2.186 174.164 176.600 -0.417 0.000 1.027 572 K CA -1.224 54.466 56.287 -0.994 0.000 0.989 572 K CB 0.644 32.502 32.500 -1.070 0.000 0.935 572 K HN 0.285 nan 8.250 nan 0.000 0.475 573 P HA 0.222 nan 4.420 nan 0.000 0.282 573 P C -2.428 174.786 177.300 -0.144 0.000 1.262 573 P CA -1.064 61.937 63.100 -0.165 0.000 0.773 573 P CB 0.260 31.894 31.700 -0.109 0.000 0.879 598 G N 1.627 110.456 108.800 0.048 0.000 2.176 598 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 598 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 598 G C -0.248 174.684 174.900 0.054 0.000 0.979 598 G CA 0.302 45.420 45.100 0.029 0.000 0.641 598 G HN 0.675 nan 8.290 nan 0.000 0.530 599 Y N 2.233 122.522 120.300 -0.018 0.000 2.730 599 Y HA 0.466 5.016 4.550 0.000 0.000 0.357 599 Y C -0.049 175.828 175.900 -0.039 0.000 1.167 599 Y CA 0.062 58.148 58.100 -0.024 0.000 1.579 599 Y CB 0.462 38.906 38.460 -0.027 0.000 1.262 599 Y HN 0.117 nan 8.280 nan 0.000 0.510 600 D N 4.950 125.157 120.400 -0.321 0.000 2.473 600 D HA 0.141 4.781 4.640 0.000 0.000 0.253 600 D C 0.208 176.317 176.300 -0.317 0.000 1.233 600 D CA -0.350 53.514 54.000 -0.226 0.000 0.908 600 D CB 0.991 41.730 40.800 -0.101 0.000 1.170 600 D HN 0.705 nan 8.370 nan 0.000 0.558 601 E N 0.836 120.803 120.200 -0.389 0.000 2.347 601 E HA -0.107 4.243 4.350 0.000 0.000 0.196 601 E C 1.698 178.261 176.600 -0.061 0.000 1.008 601 E CA 0.641 56.771 56.400 -0.451 0.000 0.852 601 E CB 0.314 29.686 29.700 -0.546 0.000 0.783 601 E HN 0.493 nan 8.360 nan 0.000 0.505 602 S N -0.043 115.662 115.700 0.008 0.000 2.428 602 S HA -0.137 4.333 4.470 0.000 0.000 0.230 602 S C 2.154 176.878 174.600 0.205 0.000 1.014 602 S CA 0.576 58.850 58.200 0.123 0.000 0.957 602 S CB -0.470 62.808 63.200 0.130 0.000 0.784 602 S HN 0.306 nan 8.310 nan 0.000 0.499 603 C N 2.371 121.788 119.300 0.194 0.000 2.393 603 C HA -0.097 4.363 4.460 0.000 0.000 0.276 603 C C 2.564 177.693 174.990 0.231 0.000 1.215 603 C CA 1.150 60.347 59.018 0.297 0.000 1.743 603 C CB -1.343 26.532 27.740 0.226 0.000 2.044 603 C HN 0.589 nan 8.230 nan 0.000 0.464 604 D N 0.497 121.018 120.400 0.202 0.000 2.178 604 D HA -0.058 4.582 4.640 0.000 0.000 0.202 604 D C 2.071 178.439 176.300 0.113 0.000 0.974 604 D CA 0.865 54.970 54.000 0.175 0.000 0.841 604 D CB -0.406 40.541 40.800 0.246 0.000 0.953 604 D HN 0.479 nan 8.370 nan 0.000 0.478 605 L N -0.819 120.491 121.223 0.145 0.000 2.027 605 L HA -0.109 4.231 4.340 0.000 0.000 0.206 605 L C 2.386 179.280 176.870 0.040 0.000 1.074 605 L CA 0.840 55.733 54.840 0.089 0.000 0.745 605 L CB -0.320 41.811 42.059 0.120 0.000 0.898 605 L HN 0.150 nan 8.230 nan 0.000 0.433 606 W N 0.680 121.889 121.300 -0.153 0.000 2.338 606 W HA -0.229 4.431 4.660 0.000 0.000 0.304 606 W C 2.687 178.972 176.519 -0.390 0.000 1.212 606 W CA 1.897 59.037 57.345 -0.341 0.000 1.264 606 W CB -0.139 28.920 29.460 -0.668 0.000 1.142 606 W HN -0.025 nan 8.180 nan 0.000 0.512 607 S N 0.839 116.452 115.700 -0.146 0.000 2.370 607 S HA -0.227 4.243 4.470 0.000 0.000 0.226 607 S C 1.871 176.358 174.600 -0.188 0.000 1.033 607 S CA 1.681 59.763 58.200 -0.197 0.000 1.011 607 S CB -0.751 62.528 63.200 0.131 0.000 0.852 607 S HN 0.293 nan 8.310 nan 0.000 0.457 608 L N 0.947 122.096 121.223 -0.124 0.000 2.127 608 L HA -0.099 4.241 4.340 0.000 0.000 0.211 608 L C 2.709 179.497 176.870 -0.138 0.000 1.089 608 L CA 1.131 55.916 54.840 -0.091 0.000 0.757 608 L CB -1.076 40.949 42.059 -0.056 0.000 0.899 608 L HN 0.422 nan 8.230 nan 0.000 0.434 609 G N -0.386 108.251 108.800 -0.272 0.000 2.421 609 G HA2 -0.187 3.774 3.960 0.000 0.000 0.216 609 G HA3 -0.187 3.774 3.960 0.000 0.000 0.216 609 G C 1.587 176.269 174.900 -0.362 0.000 1.171 609 G CA 0.888 45.786 45.100 -0.336 0.000 0.775 609 G HN 0.185 nan 8.290 nan 0.000 0.543 610 V N 1.270 120.835 119.914 -0.582 0.000 2.295 610 V HA -0.162 3.958 4.120 0.000 0.000 0.246 610 V C 2.806 178.887 176.094 -0.021 0.000 1.049 610 V CA 1.634 63.672 62.300 -0.438 0.000 1.024 610 V CB -0.476 30.957 31.823 -0.650 0.000 0.648 610 V HN 0.391 nan 8.190 nan 0.000 0.447 611 I N -0.387 120.205 120.570 0.038 0.000 2.151 611 I HA -0.289 3.881 4.170 0.000 0.000 0.243 611 I C 2.397 178.661 176.117 0.245 0.000 1.080 611 I CA 1.662 63.070 61.300 0.180 0.000 1.339 611 I CB -0.431 37.608 38.000 0.065 0.000 1.039 611 I HN 0.312 nan 8.210 nan 0.000 0.409 612 L N -0.261 121.049 121.223 0.145 0.000 2.109 612 L HA -0.224 4.116 4.340 0.000 0.000 0.207 612 L C 2.431 179.430 176.870 0.215 0.000 1.086 612 L CA 1.688 56.629 54.840 0.169 0.000 0.760 612 L CB -0.868 41.238 42.059 0.078 0.000 0.910 612 L HN 0.210 nan 8.230 nan 0.000 0.437 613 Y N 0.274 120.628 120.300 0.090 0.000 2.097 613 Y HA -0.306 4.244 4.550 0.000 0.000 0.282 613 Y C 2.426 178.433 175.900 0.178 0.000 1.152 613 Y CA 2.615 60.848 58.100 0.221 0.000 1.136 613 Y CB -0.721 37.753 38.460 0.023 0.000 0.975 613 Y HN 0.217 nan 8.280 nan 0.000 0.498 614 T N 0.791 115.556 114.554 0.351 0.000 2.821 614 T HA -0.200 4.151 4.350 0.000 0.000 0.267 614 T C 2.013 176.641 174.700 -0.121 0.000 1.046 614 T CA 1.578 63.737 62.100 0.099 0.000 1.139 614 T CB -0.308 68.607 68.868 0.078 0.000 0.871 614 T HN 0.363 nan 8.240 nan 0.000 0.454 615 M N 0.440 120.106 119.600 0.111 0.000 2.149 615 M HA -0.028 4.452 4.480 0.000 0.000 0.261 615 M C 1.842 178.226 176.300 0.141 0.000 1.064 615 M CA 1.525 56.938 55.300 0.188 0.000 1.102 615 M CB -0.327 32.530 32.600 0.428 0.000 1.369 615 M HN 0.259 nan 8.290 nan 0.000 0.408 616 L N -1.463 119.757 121.223 -0.005 0.000 2.375 616 L HA -0.032 4.308 4.340 0.000 0.000 0.215 616 L C 2.180 178.734 176.870 -0.527 0.000 1.108 616 L CA 0.874 55.611 54.840 -0.172 0.000 0.830 616 L CB -0.172 41.787 42.059 -0.167 0.000 0.959 616 L HN 0.356 nan 8.230 nan 0.000 0.457 617 S N -2.326 112.992 115.700 -0.637 0.000 2.593 617 S HA 0.214 4.685 4.470 0.000 0.000 0.235 617 S C 1.503 175.844 174.600 -0.432 0.000 1.059 617 S CA 0.490 58.196 58.200 -0.824 0.000 0.953 617 S CB 1.056 63.433 63.200 -1.371 0.000 0.897 617 S HN 0.344 nan 8.310 nan 0.000 0.507 618 G N 1.035 109.640 108.800 -0.324 0.000 2.168 618 G HA2 -0.265 3.696 3.960 0.000 0.000 0.263 618 G HA3 -0.265 3.696 3.960 0.000 0.000 0.263 618 G C -0.129 174.675 174.900 -0.160 0.000 0.977 618 G CA 0.662 45.599 45.100 -0.271 0.000 0.659 618 G HN 0.651 nan 8.290 nan 0.000 0.533 619 Q N -1.303 118.449 119.800 -0.080 0.000 2.306 619 Q HA 0.713 5.053 4.340 0.000 0.000 0.269 619 Q C -0.341 175.827 176.000 0.281 0.000 1.053 619 Q CA -0.965 54.896 55.803 0.096 0.000 0.879 619 Q CB 2.656 31.481 28.738 0.146 0.000 1.344 619 Q HN 0.189 nan 8.270 nan 0.000 0.464 620 V N 2.755 122.807 119.914 0.229 0.000 2.398 620 V HA 0.371 4.491 4.120 0.000 0.000 0.286 620 V C -2.176 173.846 176.094 -0.121 0.000 1.026 620 V CA -1.788 60.574 62.300 0.104 0.000 0.868 620 V CB 1.165 33.036 31.823 0.081 0.000 0.982 620 V HN 0.682 nan 8.190 nan 0.000 0.443 621 P HA 0.214 nan 4.420 nan 0.000 0.269 621 P C 0.069 177.049 177.300 -0.533 0.000 1.215 621 P CA 0.166 62.487 63.100 -1.298 0.000 0.780 621 P CB 0.345 30.968 31.700 -1.795 0.000 0.898 622 F N -2.327 117.487 119.950 -0.226 0.000 2.825 622 F HA -0.287 4.240 4.527 0.000 0.000 0.358 622 F C 1.247 177.025 175.800 -0.037 0.000 0.639 622 F CA 1.303 59.261 58.000 -0.070 0.000 1.153 622 F CB -2.754 36.229 39.000 -0.029 0.000 1.610 622 F HN 0.393 nan 8.300 nan 0.000 0.305 632 T N -0.258 114.318 114.554 0.036 0.000 2.715 632 T HA 0.386 4.736 4.350 0.000 0.000 0.320 632 T C 0.632 175.340 174.700 0.015 0.000 1.046 632 T CA -0.090 62.025 62.100 0.025 0.000 0.983 632 T CB 0.268 69.153 68.868 0.029 0.000 1.183 632 T HN 0.818 nan 8.240 nan 0.000 0.522 633 S N -0.512 115.190 115.700 0.004 0.000 2.569 633 S HA 0.364 4.834 4.470 0.000 0.000 0.274 633 S C 1.671 176.262 174.600 -0.014 0.000 1.353 633 S CA -0.182 58.011 58.200 -0.011 0.000 1.023 633 S CB -0.135 63.059 63.200 -0.010 0.000 0.876 633 S HN 0.927 nan 8.310 nan 0.000 0.540 634 A N 3.187 125.985 122.820 -0.037 0.000 1.865 634 A HA -0.122 4.198 4.320 0.000 0.000 0.217 634 A C 2.170 179.744 177.584 -0.015 0.000 1.191 634 A CA 2.319 54.337 52.037 -0.033 0.000 0.623 634 A CB -1.396 17.560 19.000 -0.073 0.000 0.826 634 A HN 1.133 nan 8.150 nan 0.000 0.444 635 V N -2.329 117.575 119.914 -0.018 0.000 2.515 635 V HA -0.151 3.970 4.120 0.000 0.000 0.250 635 V C 2.047 178.129 176.094 -0.019 0.000 1.058 635 V CA 1.976 64.266 62.300 -0.017 0.000 1.064 635 V CB -0.906 30.908 31.823 -0.014 0.000 0.675 635 V HN 0.417 nan 8.190 nan 0.000 0.461 636 E N 0.776 120.969 120.200 -0.012 0.000 2.107 636 E HA -0.016 4.334 4.350 0.000 0.000 0.191 636 E C 2.212 178.807 176.600 -0.008 0.000 0.982 636 E CA 1.523 57.920 56.400 -0.005 0.000 0.809 636 E CB -0.232 29.471 29.700 0.005 0.000 0.756 636 E HN 0.679 nan 8.360 nan 0.000 0.459 637 I N 0.844 121.408 120.570 -0.009 0.000 2.179 637 I HA -0.259 3.911 4.170 0.000 0.000 0.242 637 I C 2.745 178.785 176.117 -0.129 0.000 1.088 637 I CA 0.983 62.267 61.300 -0.026 0.000 1.357 637 I CB -0.294 37.710 38.000 0.007 0.000 1.051 637 I HN 0.098 nan 8.210 nan 0.000 0.409 638 M N 1.100 120.637 119.600 -0.104 0.000 2.108 638 M HA -0.294 4.186 4.480 0.000 0.000 0.261 638 M C 2.352 178.565 176.300 -0.146 0.000 1.066 638 M CA 1.923 57.140 55.300 -0.139 0.000 1.107 638 M CB -0.150 32.414 32.600 -0.059 0.000 1.356 638 M HN 0.036 nan 8.290 nan 0.000 0.406 639 K N 0.199 120.549 120.400 -0.083 0.000 2.103 639 K HA -0.197 4.124 4.320 0.000 0.000 0.207 639 K C 1.703 178.263 176.600 -0.067 0.000 1.048 639 K CA 1.777 58.030 56.287 -0.057 0.000 0.930 639 K CB 0.040 32.524 32.500 -0.027 0.000 0.716 639 K HN 0.387 nan 8.250 nan 0.000 0.444 640 K N 0.181 120.539 120.400 -0.071 0.000 2.116 640 K HA -0.001 4.319 4.320 0.000 0.000 0.203 640 K C 2.087 178.623 176.600 -0.108 0.000 1.052 640 K CA 1.181 57.465 56.287 -0.006 0.000 0.952 640 K CB -0.069 32.507 32.500 0.126 0.000 0.729 640 K HN 0.117 nan 8.250 nan 0.000 0.446 641 I N 2.445 122.734 120.570 -0.468 0.000 2.069 641 I HA -0.372 3.798 4.170 0.000 0.000 0.237 641 I C 2.224 178.087 176.117 -0.424 0.000 1.053 641 I CA 1.683 62.538 61.300 -0.741 0.000 1.311 641 I CB -0.385 37.114 38.000 -0.835 0.000 1.030 641 I HN 0.205 nan 8.210 nan 0.000 0.398 642 K N 0.909 121.052 120.400 -0.428 0.000 2.442 642 K HA -0.185 4.135 4.320 0.000 0.000 0.198 642 K C 1.848 178.390 176.600 -0.096 0.000 1.044 642 K CA 1.318 57.424 56.287 -0.300 0.000 0.948 642 K CB -0.176 32.266 32.500 -0.096 0.000 0.762 642 K HN 0.281 nan 8.250 nan 0.000 0.472 643 K N 0.251 120.618 120.400 -0.056 0.000 2.358 643 K HA 0.050 4.370 4.320 0.000 0.000 0.200 643 K C 0.357 176.990 176.600 0.055 0.000 1.030 643 K CA 0.526 56.815 56.287 0.005 0.000 1.097 643 K CB 0.413 32.914 32.500 0.001 0.000 0.862 643 K HN 0.392 nan 8.250 nan 0.000 0.534 644 G N 2.449 111.339 108.800 0.149 0.000 2.198 644 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 644 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 644 G C -0.308 174.678 174.900 0.144 0.000 1.025 644 G CA 0.625 45.908 45.100 0.305 0.000 0.769 644 G HN 0.445 nan 8.290 nan 0.000 0.507 645 D N 0.529 121.069 120.400 0.233 0.000 2.558 645 D HA 0.483 5.124 4.640 0.000 0.000 0.221 645 D C 0.416 176.810 176.300 0.156 0.000 1.143 645 D CA -0.424 53.623 54.000 0.078 0.000 1.010 645 D CB -0.821 40.029 40.800 0.084 0.000 1.068 645 D HN 0.419 nan 8.370 nan 0.000 0.511 646 F N -0.549 119.307 119.950 -0.157 0.000 2.563 646 F HA 0.764 5.291 4.527 0.000 0.000 0.316 646 F C -0.457 175.042 175.800 -0.501 0.000 1.076 646 F CA -1.163 56.534 58.000 -0.505 0.000 0.921 646 F CB 1.211 39.594 39.000 -1.028 0.000 1.209 646 F HN -0.163 nan 8.300 nan 0.000 0.462 647 S N 0.936 116.375 115.700 -0.435 0.000 2.599 647 S HA 0.668 5.138 4.470 0.000 0.000 0.287 647 S C -1.325 172.787 174.600 -0.814 0.000 1.105 647 S CA -0.681 57.214 58.200 -0.507 0.000 0.899 647 S CB 1.530 64.591 63.200 -0.231 0.000 1.100 647 S HN 0.521 nan 8.310 nan 0.000 0.482 648 F N 1.080 120.758 119.950 -0.452 0.000 2.438 648 F HA 0.525 5.052 4.527 0.000 0.000 0.315 648 F C 0.414 176.009 175.800 -0.342 0.000 1.258 648 F CA -0.479 56.934 58.000 -0.979 0.000 1.180 648 F CB 0.435 38.792 39.000 -1.071 0.000 1.412 648 F HN 0.430 nan 8.300 nan 0.000 0.544 649 E N 0.622 120.846 120.200 0.040 0.000 2.263 649 E HA 0.809 5.159 4.350 0.000 0.000 0.264 649 E C 0.253 177.012 176.600 0.265 0.000 0.923 649 E CA -0.132 56.358 56.400 0.150 0.000 0.802 649 E CB 1.906 31.646 29.700 0.067 0.000 1.228 649 E HN 0.547 nan 8.360 nan 0.000 0.417 650 G N 1.572 110.475 108.800 0.172 0.000 2.710 650 G HA2 -0.246 3.714 3.960 0.000 0.000 0.668 650 G HA3 -0.246 3.714 3.960 0.000 0.000 0.668 650 G C 0.643 175.612 174.900 0.115 0.000 1.320 650 G CA 0.074 45.253 45.100 0.132 0.000 0.860 650 G HN 0.667 nan 8.290 nan 0.000 0.538 651 E N -0.328 119.905 120.200 0.055 0.000 2.118 651 E HA -0.031 4.319 4.350 0.000 0.000 0.195 651 E C 2.509 179.099 176.600 -0.017 0.000 0.992 651 E CA 2.088 58.501 56.400 0.021 0.000 0.804 651 E CB -0.236 29.464 29.700 -0.000 0.000 0.741 651 E HN 1.435 nan 8.360 nan 0.000 0.458 652 A N 0.462 123.238 122.820 -0.073 0.000 2.019 652 A HA -0.098 4.222 4.320 0.000 0.000 0.219 652 A C 1.472 178.842 177.584 -0.357 0.000 1.164 652 A CA 1.063 52.946 52.037 -0.257 0.000 0.644 652 A CB -0.848 17.922 19.000 -0.384 0.000 0.805 652 A HN 0.546 nan 8.150 nan 0.000 0.449 653 W N -0.631 120.650 121.300 -0.031 0.000 3.107 653 W HA 0.197 4.857 4.660 0.000 0.000 0.293 653 W C 2.023 178.528 176.519 -0.024 0.000 1.239 653 W CA 0.261 57.590 57.345 -0.027 0.000 1.653 653 W CB 0.377 29.852 29.460 0.026 0.000 1.068 653 W HN 0.317 nan 8.180 nan 0.000 0.615 654 K N 1.316 121.817 120.400 0.169 0.000 2.044 654 K HA -0.210 4.110 4.320 0.000 0.000 0.210 654 K C 0.945 177.589 176.600 0.073 0.000 1.049 654 K CA 2.175 58.526 56.287 0.106 0.000 0.927 654 K CB -0.454 32.084 32.500 0.063 0.000 0.713 654 K HN 0.164 nan 8.250 nan 0.000 0.443 655 N N -0.154 118.574 118.700 0.046 0.000 2.280 655 N HA 0.079 4.819 4.740 0.000 0.000 0.192 655 N C -0.981 174.549 175.510 0.033 0.000 1.109 655 N CA -0.461 52.607 53.050 0.029 0.000 0.855 655 N CB 0.907 39.401 38.487 0.011 0.000 0.974 655 N HN -0.082 nan 8.380 nan 0.000 0.482 656 V N 2.034 121.984 119.914 0.060 0.000 2.637 656 V HA 0.001 4.121 4.120 0.000 0.000 0.296 656 V C 0.801 176.921 176.094 0.043 0.000 1.046 656 V CA -0.578 61.763 62.300 0.069 0.000 1.066 656 V CB 1.024 32.949 31.823 0.170 0.000 0.968 656 V HN 0.285 nan 8.190 nan 0.000 0.483 657 S N 3.614 119.333 115.700 0.031 0.000 2.563 657 S HA -0.025 4.446 4.470 0.000 0.000 0.284 657 S C 0.847 175.395 174.600 -0.088 0.000 1.331 657 S CA 0.041 58.246 58.200 0.008 0.000 1.047 657 S CB 0.886 64.142 63.200 0.092 0.000 0.859 657 S HN 0.727 nan 8.310 nan 0.000 0.514 658 Q N 1.340 121.091 119.800 -0.083 0.000 2.167 658 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 658 Q C 1.666 177.561 176.000 -0.175 0.000 0.970 658 Q CA 1.973 57.689 55.803 -0.145 0.000 0.855 658 Q CB -0.361 28.323 28.738 -0.090 0.000 0.911 658 Q HN 0.911 nan 8.270 nan 0.000 0.438 659 E N -0.350 119.790 120.200 -0.101 0.000 2.110 659 E HA -0.106 4.244 4.350 0.000 0.000 0.193 659 E C 1.756 178.181 176.600 -0.292 0.000 0.988 659 E CA 1.297 57.648 56.400 -0.082 0.000 0.804 659 E CB -0.411 29.351 29.700 0.102 0.000 0.745 659 E HN 0.460 nan 8.360 nan 0.000 0.458 660 A N 1.115 123.621 122.820 -0.522 0.000 1.898 660 A HA -0.210 4.110 4.320 0.000 0.000 0.216 660 A C 1.878 179.102 177.584 -0.601 0.000 1.181 660 A CA 1.590 53.065 52.037 -0.938 0.000 0.620 660 A CB -0.300 18.126 19.000 -0.957 0.000 0.819 660 A HN 0.100 nan 8.150 nan 0.000 0.442 661 K N -0.188 119.867 120.400 -0.575 0.000 2.097 661 K HA -0.130 4.191 4.320 0.000 0.000 0.206 661 K C 1.393 177.625 176.600 -0.614 0.000 1.049 661 K CA 1.410 57.130 56.287 -0.945 0.000 0.933 661 K CB -0.236 31.520 32.500 -1.241 0.000 0.717 661 K HN 0.382 nan 8.250 nan 0.000 0.442 662 D N 1.042 121.222 120.400 -0.367 0.000 2.144 662 D HA -0.136 4.504 4.640 0.000 0.000 0.200 662 D C 1.844 178.078 176.300 -0.109 0.000 0.978 662 D CA 0.708 54.601 54.000 -0.178 0.000 0.833 662 D CB -0.166 40.565 40.800 -0.114 0.000 0.961 662 D HN 0.033 nan 8.370 nan 0.000 0.470 663 L N 0.913 122.040 121.223 -0.159 0.000 2.017 663 L HA -0.085 4.255 4.340 0.000 0.000 0.208 663 L C 2.090 178.913 176.870 -0.079 0.000 1.073 663 L CA 1.387 56.166 54.840 -0.101 0.000 0.745 663 L CB -0.611 41.361 42.059 -0.144 0.000 0.894 663 L HN -0.042 nan 8.230 nan 0.000 0.432 664 I N -0.752 119.751 120.570 -0.112 0.000 2.226 664 I HA -0.288 3.882 4.170 0.000 0.000 0.245 664 I C 2.614 178.754 176.117 0.038 0.000 1.100 664 I CA 1.191 62.477 61.300 -0.023 0.000 1.374 664 I CB -0.525 37.546 38.000 0.118 0.000 1.057 664 I HN 0.446 nan 8.210 nan 0.000 0.413 665 Q N 0.941 120.853 119.800 0.187 0.000 2.096 665 Q HA -0.201 4.140 4.340 0.000 0.000 0.204 665 Q C 2.247 178.373 176.000 0.210 0.000 0.982 665 Q CA 2.153 58.175 55.803 0.366 0.000 0.850 665 Q CB -0.474 28.438 28.738 0.290 0.000 0.901 665 Q HN 0.601 nan 8.270 nan 0.000 0.422 666 G N 0.079 108.939 108.800 0.100 0.000 2.443 666 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 666 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 666 G C 1.457 176.393 174.900 0.060 0.000 1.131 666 G CA 0.322 45.471 45.100 0.083 0.000 0.775 666 G HN 0.298 nan 8.290 nan 0.000 0.547 667 L N -0.497 120.724 121.223 -0.003 0.000 2.249 667 L HA 0.270 4.610 4.340 0.000 0.000 0.207 667 L C 2.553 179.361 176.870 -0.102 0.000 1.090 667 L CA 0.188 54.999 54.840 -0.049 0.000 0.802 667 L CB -0.063 41.931 42.059 -0.108 0.000 0.947 667 L HN 0.139 nan 8.230 nan 0.000 0.453 668 L N -1.055 120.031 121.223 -0.227 0.000 2.375 668 L HA 0.026 4.367 4.340 0.000 0.000 0.215 668 L C 1.316 178.237 176.870 0.084 0.000 1.108 668 L CA 0.071 54.681 54.840 -0.383 0.000 0.830 668 L CB -0.068 41.243 42.059 -1.247 0.000 0.959 668 L HN 0.142 nan 8.230 nan 0.000 0.457 669 T N -0.066 114.610 114.554 0.203 0.000 2.902 669 T HA 0.095 4.445 4.350 0.000 0.000 0.301 669 T C 1.188 176.047 174.700 0.265 0.000 1.012 669 T CA -0.189 62.105 62.100 0.323 0.000 1.151 669 T CB 1.193 70.224 68.868 0.273 0.000 0.946 669 T HN 0.119 nan 8.240 nan 0.000 0.542 670 V N 1.763 121.814 119.914 0.228 0.000 3.506 670 V HA 0.247 4.367 4.120 0.000 0.000 0.263 670 V C 0.985 177.178 176.094 0.165 0.000 1.203 670 V CA 0.124 62.535 62.300 0.185 0.000 1.133 670 V CB -0.507 31.342 31.823 0.043 0.000 0.802 670 V HN 0.802 nan 8.190 nan 0.000 0.459 671 D N 2.565 123.051 120.400 0.143 0.000 2.426 671 D HA 0.104 4.744 4.640 0.000 0.000 0.261 671 D C -1.436 174.928 176.300 0.107 0.000 1.245 671 D CA -1.875 52.193 54.000 0.113 0.000 0.917 671 D CB 1.581 42.440 40.800 0.099 0.000 1.123 671 D HN 0.181 nan 8.370 nan 0.000 0.508 672 P HA -0.092 nan 4.420 nan 0.000 0.223 672 P C 0.744 178.087 177.300 0.071 0.000 1.144 672 P CA 0.801 63.949 63.100 0.081 0.000 0.783 672 P CB 0.263 32.001 31.700 0.063 0.000 0.771 673 N N -1.454 117.286 118.700 0.067 0.000 2.392 673 N HA 0.013 4.753 4.740 0.000 0.000 0.177 673 N C 1.460 177.009 175.510 0.065 0.000 1.066 673 N CA 0.558 53.643 53.050 0.059 0.000 0.895 673 N CB 0.265 38.781 38.487 0.048 0.000 0.988 673 N HN 0.191 nan 8.380 nan 0.000 0.457 674 K N 0.995 121.442 120.400 0.077 0.000 2.335 674 K HA 0.093 4.413 4.320 0.000 0.000 0.195 674 K C 0.346 177.003 176.600 0.095 0.000 1.058 674 K CA -0.148 56.189 56.287 0.083 0.000 0.988 674 K CB 0.521 33.076 32.500 0.093 0.000 0.880 674 K HN 0.114 nan 8.250 nan 0.000 0.513 675 R N 1.387 121.950 120.500 0.104 0.000 2.537 675 R HA 0.100 4.440 4.340 0.000 0.000 0.280 675 R C -0.458 175.898 176.300 0.094 0.000 1.058 675 R CA -0.574 55.593 56.100 0.112 0.000 1.057 675 R CB 0.295 30.674 30.300 0.132 0.000 0.973 675 R HN -0.140 nan 8.270 nan 0.000 0.438 676 L N 3.285 124.560 121.223 0.087 0.000 2.410 676 L HA 0.130 4.470 4.340 0.000 0.000 0.273 676 L C -0.190 176.727 176.870 0.078 0.000 1.152 676 L CA 0.621 55.507 54.840 0.077 0.000 0.855 676 L CB 0.545 42.643 42.059 0.064 0.000 1.129 676 L HN 0.690 nan 8.230 nan 0.000 0.463 677 K N 3.967 124.413 120.400 0.076 0.000 2.245 677 K HA 0.391 4.711 4.320 0.000 0.000 0.234 677 K C -0.708 175.929 176.600 0.063 0.000 1.021 677 K CA -1.102 55.231 56.287 0.078 0.000 0.898 677 K CB 1.188 33.735 32.500 0.078 0.000 1.163 677 K HN 0.458 nan 8.250 nan 0.000 0.459 678 M N 1.316 120.961 119.600 0.075 0.000 2.135 678 M HA 0.114 4.594 4.480 0.000 0.000 0.345 678 M C -0.897 175.432 176.300 0.048 0.000 1.340 678 M CA 0.563 55.892 55.300 0.049 0.000 1.162 678 M CB 0.339 32.988 32.600 0.082 0.000 1.570 678 M HN 0.440 nan 8.290 nan 0.000 0.454 679 S N 2.626 118.334 115.700 0.013 0.000 2.689 679 S HA 0.620 5.091 4.470 0.000 0.000 0.274 679 S C 0.443 175.012 174.600 -0.051 0.000 1.176 679 S CA -0.579 57.590 58.200 -0.052 0.000 1.014 679 S CB 1.093 64.203 63.200 -0.150 0.000 1.071 679 S HN 0.838 nan 8.310 nan 0.000 0.478 680 G N 2.888 111.709 108.800 0.035 0.000 3.159 680 G HA2 0.157 4.117 3.960 0.000 0.000 0.232 680 G HA3 0.157 4.117 3.960 0.000 0.000 0.232 680 G C 1.045 175.979 174.900 0.057 0.000 1.116 680 G CA -0.094 45.080 45.100 0.123 0.000 0.767 680 G HN 0.610 nan 8.290 nan 0.000 0.547 681 L N 1.042 122.261 121.223 -0.007 0.000 2.072 681 L HA -0.024 4.316 4.340 0.000 0.000 0.205 681 L C 3.202 180.048 176.870 -0.040 0.000 1.079 681 L CA 1.466 56.307 54.840 0.002 0.000 0.752 681 L CB -0.129 41.929 42.059 -0.002 0.000 0.906 681 L HN 0.362 nan 8.230 nan 0.000 0.436 682 R N -1.257 119.137 120.500 -0.177 0.000 2.159 682 R HA -0.217 4.123 4.340 0.000 0.000 0.237 682 R C 1.283 177.465 176.300 -0.196 0.000 1.131 682 R CA 1.632 57.578 56.100 -0.257 0.000 0.982 682 R CB -0.648 29.380 30.300 -0.453 0.000 0.868 682 R HN 0.331 nan 8.270 nan 0.000 0.453 683 Y N 0.612 120.943 120.300 0.053 0.000 2.457 683 Y HA 0.227 4.777 4.550 0.000 0.000 0.263 683 Y C 0.114 176.049 175.900 0.058 0.000 1.164 683 Y CA -1.581 56.549 58.100 0.049 0.000 1.274 683 Y CB -0.609 37.877 38.460 0.044 0.000 1.097 683 Y HN 0.129 nan 8.280 nan 0.000 0.523 684 N N 2.150 120.955 118.700 0.175 0.000 2.454 684 N HA -0.074 4.667 4.740 0.000 0.000 0.260 684 N C 1.476 177.086 175.510 0.167 0.000 1.218 684 N CA 0.290 53.438 53.050 0.163 0.000 0.904 684 N CB 0.613 39.193 38.487 0.154 0.000 1.065 684 N HN 0.422 nan 8.380 nan 0.000 0.462 685 E N 2.975 123.270 120.200 0.159 0.000 2.085 685 E HA -0.256 4.094 4.350 0.000 0.000 0.194 685 E C 1.318 178.017 176.600 0.166 0.000 0.994 685 E CA 1.041 57.524 56.400 0.139 0.000 0.801 685 E CB -0.481 29.290 29.700 0.119 0.000 0.743 685 E HN 0.827 nan 8.360 nan 0.000 0.453 686 W N 0.876 122.190 121.300 0.023 0.000 2.392 686 W HA -0.069 4.592 4.660 0.000 0.000 0.279 686 W C 1.633 178.167 176.519 0.024 0.000 1.225 686 W CA 0.748 58.103 57.345 0.017 0.000 1.233 686 W CB 0.141 29.607 29.460 0.010 0.000 1.122 686 W HN 0.093 nan 8.180 nan 0.000 0.561 687 L N 0.479 121.798 121.223 0.161 0.000 2.529 687 L HA 0.092 4.432 4.340 0.000 0.000 0.223 687 L C 0.900 177.756 176.870 -0.024 0.000 1.113 687 L CA 0.892 55.760 54.840 0.046 0.000 0.861 687 L CB -1.396 40.746 42.059 0.138 0.000 1.012 687 L HN -0.164 nan 8.230 nan 0.000 0.461 688 Q N -0.004 119.795 119.800 -0.002 0.000 2.337 688 Q HA -0.075 4.265 4.340 0.000 0.000 0.270 688 Q C 0.893 176.869 176.000 -0.040 0.000 1.002 688 Q CA 0.189 55.992 55.803 0.001 0.000 0.888 688 Q CB 0.781 29.536 28.738 0.029 0.000 1.222 688 Q HN 0.142 nan 8.270 nan 0.000 0.400 689 D N 2.412 122.800 120.400 -0.021 0.000 2.123 689 D HA -0.137 4.503 4.640 0.000 0.000 0.196 689 D C 1.482 177.768 176.300 -0.024 0.000 0.992 689 D CA 1.778 55.766 54.000 -0.020 0.000 0.833 689 D CB -0.016 40.785 40.800 0.001 0.000 0.954 689 D HN 0.741 nan 8.370 nan 0.000 0.455 690 G N -0.915 107.875 108.800 -0.016 0.000 2.880 690 G HA2 0.032 3.992 3.960 0.000 0.000 0.209 690 G HA3 0.032 3.992 3.960 0.000 0.000 0.209 690 G C 0.495 175.380 174.900 -0.027 0.000 1.157 690 G CA 0.015 45.105 45.100 -0.016 0.000 0.779 690 G HN 0.191 nan 8.290 nan 0.000 0.539 691 S N 0.324 116.001 115.700 -0.039 0.000 2.549 691 S HA 0.183 4.653 4.470 0.000 0.000 0.286 691 S C 0.164 174.725 174.600 -0.065 0.000 1.314 691 S CA -0.050 58.124 58.200 -0.044 0.000 1.062 691 S CB 1.301 64.470 63.200 -0.052 0.000 0.865 691 S HN 0.339 nan 8.310 nan 0.000 0.498 692 Q N 2.936 122.711 119.800 -0.042 0.000 2.337 692 Q HA 0.433 4.773 4.340 0.000 0.000 0.255 692 Q C -0.806 175.166 176.000 -0.046 0.000 0.997 692 Q CA 0.171 55.948 55.803 -0.043 0.000 0.925 692 Q CB 0.134 28.859 28.738 -0.022 0.000 1.212 692 Q HN 0.546 nan 8.270 nan 0.000 0.436 693 L N 0.974 122.151 121.223 -0.078 0.000 2.335 693 L HA 0.577 4.917 4.340 0.000 0.000 0.268 693 L C 0.451 177.307 176.870 -0.025 0.000 1.016 693 L CA -1.223 53.580 54.840 -0.062 0.000 0.805 693 L CB 1.444 43.398 42.059 -0.175 0.000 1.311 693 L HN 0.447 nan 8.230 nan 0.000 0.456 694 S N -0.447 115.262 115.700 0.015 0.000 2.568 694 S HA 0.060 4.530 4.470 0.000 0.000 0.282 694 S C 0.702 175.303 174.600 0.001 0.000 1.338 694 S CA -0.231 57.979 58.200 0.017 0.000 1.045 694 S CB 0.640 63.862 63.200 0.037 0.000 0.873 694 S HN 0.588 nan 8.310 nan 0.000 0.516 695 S N 2.704 118.416 115.700 0.020 0.000 2.650 695 S HA 0.256 4.726 4.470 0.000 0.000 0.240 695 S C -0.141 174.550 174.600 0.152 0.000 1.007 695 S CA -0.546 57.692 58.200 0.063 0.000 0.984 695 S CB -0.159 63.062 63.200 0.035 0.000 0.910 695 S HN 0.695 nan 8.310 nan 0.000 0.509 696 N N 4.030 122.778 118.700 0.081 0.000 2.492 696 N HA 0.181 4.921 4.740 0.000 0.000 0.260 696 N C -2.637 172.896 175.510 0.039 0.000 1.215 696 N CA -1.150 51.951 53.050 0.086 0.000 0.923 696 N CB 0.160 38.667 38.487 0.033 0.000 1.092 696 N HN 0.182 nan 8.380 nan 0.000 0.448 697 P HA 0.055 nan 4.420 nan 0.000 0.268 697 P C -0.146 177.089 177.300 -0.108 0.000 1.204 697 P CA 0.171 63.204 63.100 -0.111 0.000 0.768 697 P CB 0.702 32.429 31.700 0.045 0.000 0.842 698 L N 2.916 124.052 121.223 -0.146 0.000 2.431 698 L HA 0.355 4.695 4.340 0.000 0.000 0.260 698 L C 2.146 178.968 176.870 -0.079 0.000 1.098 698 L CA -0.787 53.992 54.840 -0.102 0.000 0.800 698 L CB 0.339 42.355 42.059 -0.071 0.000 1.210 698 L HN 0.263 nan 8.230 nan 0.000 0.465 699 M N -0.289 119.241 119.600 -0.117 0.000 2.618 699 M HA -0.056 4.424 4.480 0.000 0.000 0.240 699 M C 1.932 178.162 176.300 -0.117 0.000 1.123 699 M CA 0.522 55.755 55.300 -0.113 0.000 1.060 699 M CB -0.325 32.190 32.600 -0.141 0.000 1.535 699 M HN 0.904 nan 8.290 nan 0.000 0.507 700 T N 0.854 115.342 114.554 -0.109 0.000 2.821 700 T HA -0.006 4.344 4.350 0.000 0.000 0.267 700 T C -0.969 173.645 174.700 -0.144 0.000 1.046 700 T CA 0.908 62.920 62.100 -0.147 0.000 1.139 700 T CB -0.760 68.010 68.868 -0.165 0.000 0.871 700 T HN 0.135 nan 8.240 nan 0.000 0.454 701 P HA 0.004 nan 4.420 nan 0.000 0.216 701 P C 1.152 178.406 177.300 -0.076 0.000 1.153 701 P CA 1.302 64.342 63.100 -0.101 0.000 0.848 701 P CB -0.203 31.463 31.700 -0.057 0.000 0.787 702 D N -0.378 119.985 120.400 -0.061 0.000 2.097 702 D HA -0.134 4.506 4.640 0.000 0.000 0.197 702 D C 1.849 178.114 176.300 -0.059 0.000 0.984 702 D CA 1.116 55.086 54.000 -0.049 0.000 0.826 702 D CB -0.725 40.051 40.800 -0.040 0.000 0.973 702 D HN 0.043 nan 8.370 nan 0.000 0.460 703 I N -0.267 120.255 120.570 -0.079 0.000 2.252 703 I HA -0.213 3.957 4.170 0.000 0.000 0.245 703 I C 2.080 178.147 176.117 -0.083 0.000 1.102 703 I CA 0.314 61.565 61.300 -0.082 0.000 1.385 703 I CB -0.135 37.801 38.000 -0.108 0.000 1.064 703 I HN 0.117 nan 8.210 nan 0.000 0.414 704 L N 0.908 122.065 121.223 -0.110 0.000 2.046 704 L HA -0.127 4.213 4.340 0.000 0.000 0.208 704 L C 2.581 179.417 176.870 -0.056 0.000 1.077 704 L CA 2.077 56.857 54.840 -0.101 0.000 0.747 704 L CB -1.651 40.325 42.059 -0.139 0.000 0.896 704 L HN 0.224 nan 8.230 nan 0.000 0.432 705 G N -1.567 107.202 108.800 -0.052 0.000 2.422 705 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 705 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 705 G C 1.717 176.602 174.900 -0.024 0.000 1.146 705 G CA 1.181 46.261 45.100 -0.033 0.000 0.769 705 G HN 0.534 nan 8.290 nan 0.000 0.547 706 S N -0.109 115.575 115.700 -0.026 0.000 2.439 706 S HA 0.050 4.520 4.470 0.000 0.000 0.224 706 S C 1.781 176.375 174.600 -0.011 0.000 1.029 706 S CA 1.211 59.401 58.200 -0.017 0.000 0.946 706 S CB -0.029 63.160 63.200 -0.019 0.000 0.797 706 S HN 0.637 nan 8.310 nan 0.000 0.504 707 S N -0.050 115.641 115.700 -0.015 0.000 2.809 707 S HA 0.526 4.997 4.470 0.000 0.000 0.248 707 S C 1.426 176.029 174.600 0.005 0.000 1.071 707 S CA 0.023 58.221 58.200 -0.003 0.000 1.059 707 S CB 0.100 63.297 63.200 -0.005 0.000 0.923 707 S HN 0.471 nan 8.310 nan 0.000 0.516 708 G N 2.411 111.213 108.800 0.004 0.000 2.491 708 G HA2 -0.107 3.853 3.960 0.000 0.000 0.218 708 G HA3 -0.107 3.853 3.960 0.000 0.000 0.218 708 G C 1.609 176.543 174.900 0.056 0.000 1.180 708 G CA 0.927 46.038 45.100 0.018 0.000 0.774 708 G HN 0.852 nan 8.290 nan 0.000 0.562 709 A N 1.149 123.998 122.820 0.048 0.000 1.883 709 A HA 0.202 4.522 4.320 0.000 0.000 0.217 709 A C 2.861 180.514 177.584 0.115 0.000 1.186 709 A CA 2.601 54.683 52.037 0.075 0.000 0.624 709 A CB -0.949 18.079 19.000 0.047 0.000 0.822 709 A HN 0.954 nan 8.150 nan 0.000 0.444 710 A N -0.685 122.181 122.820 0.076 0.000 1.908 710 A HA -0.021 4.299 4.320 0.000 0.000 0.218 710 A C 2.243 179.875 177.584 0.080 0.000 1.181 710 A CA 1.827 53.906 52.037 0.070 0.000 0.627 710 A CB -0.975 18.052 19.000 0.045 0.000 0.818 710 A HN 0.406 nan 8.150 nan 0.000 0.445 711 V N -0.321 119.641 119.914 0.080 0.000 2.287 711 V HA -0.313 3.807 4.120 0.000 0.000 0.248 711 V C 2.493 178.665 176.094 0.129 0.000 1.053 711 V CA 2.600 64.950 62.300 0.082 0.000 1.027 711 V CB -0.994 30.854 31.823 0.041 0.000 0.646 711 V HN 0.900 nan 8.190 nan 0.000 0.447 712 H N 0.768 119.882 119.070 0.073 0.000 2.352 712 H HA -0.169 4.387 4.556 0.000 0.000 0.299 712 H C 2.251 177.621 175.328 0.069 0.000 1.097 712 H CA 2.481 58.578 56.048 0.081 0.000 1.311 712 H CB -0.338 29.462 29.762 0.063 0.000 1.377 712 H HN 0.463 nan 8.280 nan 0.000 0.504 713 T N -0.925 113.616 114.554 -0.021 0.000 2.737 713 T HA -0.210 4.140 4.350 0.000 0.000 0.265 713 T C 2.396 177.073 174.700 -0.038 0.000 1.038 713 T CA 1.120 63.178 62.100 -0.069 0.000 1.144 713 T CB -1.152 67.740 68.868 0.040 0.000 0.866 713 T HN 0.528 nan 8.240 nan 0.000 0.434 714 c N 1.342 119.955 118.600 0.022 0.000 2.429 714 c HA -0.042 4.528 4.570 0.000 0.000 0.277 714 c C 2.846 176.992 174.090 0.094 0.000 1.262 714 c CA 0.516 56.880 56.329 0.058 0.000 1.733 714 c CB -1.283 41.269 42.510 0.070 0.000 2.010 714 c HN 0.400 nan 8.230 nan 0.000 0.483 715 V N 1.029 120.999 119.914 0.093 0.000 2.343 715 V HA -0.231 3.890 4.120 0.000 0.000 0.247 715 V C 2.448 178.668 176.094 0.210 0.000 1.051 715 V CA 2.252 64.662 62.300 0.183 0.000 1.036 715 V CB -0.681 31.242 31.823 0.167 0.000 0.654 715 V HN 0.579 nan 8.190 nan 0.000 0.451 716 K N 0.584 120.982 120.400 -0.003 0.000 2.032 716 K HA -0.180 4.140 4.320 0.000 0.000 0.209 716 K C 2.325 179.022 176.600 0.161 0.000 1.048 716 K CA 1.674 57.960 56.287 -0.002 0.000 0.927 716 K CB -0.558 31.856 32.500 -0.142 0.000 0.712 716 K HN 0.468 nan 8.250 nan 0.000 0.441 717 A N 0.937 123.826 122.820 0.115 0.000 1.940 717 A HA -0.177 4.143 4.320 0.000 0.000 0.219 717 A C 2.200 179.906 177.584 0.203 0.000 1.176 717 A CA 2.150 54.259 52.037 0.119 0.000 0.631 717 A CB -0.976 18.057 19.000 0.055 0.000 0.814 717 A HN 0.313 nan 8.150 nan 0.000 0.446 718 T N -1.012 113.698 114.554 0.260 0.000 2.857 718 T HA -0.042 4.308 4.350 0.000 0.000 0.266 718 T C 1.523 176.448 174.700 0.376 0.000 1.048 718 T CA 1.321 63.601 62.100 0.300 0.000 1.139 718 T CB -0.400 68.662 68.868 0.325 0.000 0.874 718 T HN 0.446 nan 8.240 nan 0.000 0.455 719 F N 0.547 120.657 119.950 0.267 0.000 2.186 719 F HA -0.035 4.492 4.527 0.000 0.000 0.299 719 F C 2.455 178.360 175.800 0.176 0.000 1.090 719 F CA 1.273 59.437 58.000 0.274 0.000 1.307 719 F CB -0.316 38.789 39.000 0.174 0.000 1.019 719 F HN 0.271 nan 8.300 nan 0.000 0.489 720 H N -0.403 118.803 119.070 0.228 0.000 2.321 720 H HA -0.149 4.408 4.556 0.000 0.000 0.300 720 H C 2.254 177.606 175.328 0.040 0.000 1.087 720 H CA 1.405 57.510 56.048 0.094 0.000 1.319 720 H CB -0.050 29.748 29.762 0.060 0.000 1.379 720 H HN 0.180 nan 8.280 nan 0.000 0.501 721 A N 0.162 123.126 122.820 0.240 0.000 1.902 721 A HA -0.188 4.132 4.320 0.000 0.000 0.217 721 A C 2.248 179.825 177.584 -0.013 0.000 1.181 721 A CA 1.478 53.574 52.037 0.099 0.000 0.623 721 A CB -1.125 17.897 19.000 0.037 0.000 0.818 721 A HN 0.605 nan 8.150 nan 0.000 0.443 722 F N 1.460 121.255 119.950 -0.259 0.000 2.171 722 F HA -0.181 4.346 4.527 0.000 0.000 0.300 722 F C 1.951 177.579 175.800 -0.288 0.000 1.090 722 F CA 1.912 59.601 58.000 -0.518 0.000 1.293 722 F CB -0.553 37.717 39.000 -1.217 0.000 1.013 722 F HN 0.347 nan 8.300 nan 0.000 0.486 723 N N 0.057 118.630 118.700 -0.211 0.000 2.084 723 N HA -0.197 4.543 4.740 0.000 0.000 0.190 723 N C 1.709 177.050 175.510 -0.282 0.000 1.030 723 N CA 1.392 54.276 53.050 -0.277 0.000 0.849 723 N CB -0.157 38.200 38.487 -0.217 0.000 1.012 723 N HN 0.307 nan 8.380 nan 0.000 0.423 724 K N 0.349 120.645 120.400 -0.173 0.000 2.097 724 K HA -0.192 4.128 4.320 0.000 0.000 0.206 724 K C 1.986 178.486 176.600 -0.168 0.000 1.049 724 K CA 1.090 57.303 56.287 -0.124 0.000 0.933 724 K CB -0.280 32.214 32.500 -0.010 0.000 0.717 724 K HN 0.319 nan 8.250 nan 0.000 0.442 725 Y N 1.855 121.965 120.300 -0.317 0.000 2.274 725 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 725 Y C 1.802 177.456 175.900 -0.410 0.000 1.145 725 Y CA 1.395 59.285 58.100 -0.351 0.000 1.203 725 Y CB 0.145 38.355 38.460 -0.415 0.000 0.984 725 Y HN -0.171 nan 8.280 nan 0.000 0.533 726 K N 0.559 120.476 120.400 -0.804 0.000 2.076 726 K HA -0.046 4.274 4.320 0.000 0.000 0.204 726 K C 2.219 178.503 176.600 -0.525 0.000 1.051 726 K CA 1.266 57.049 56.287 -0.840 0.000 0.949 726 K CB -0.215 31.837 32.500 -0.747 0.000 0.726 726 K HN 0.367 nan 8.250 nan 0.000 0.443 727 R N 0.762 121.038 120.500 -0.375 0.000 2.115 727 R HA -0.030 4.310 4.340 0.000 0.000 0.226 727 R C 2.158 178.322 176.300 -0.227 0.000 1.100 727 R CA 0.766 56.715 56.100 -0.251 0.000 0.980 727 R CB 0.009 30.199 30.300 -0.183 0.000 0.875 727 R HN 0.252 nan 8.270 nan 0.000 0.445 728 E N -0.072 119.980 120.200 -0.247 0.000 2.118 728 E HA -0.083 4.268 4.350 0.000 0.000 0.195 728 E C 0.442 176.919 176.600 -0.204 0.000 0.992 728 E CA 1.122 57.407 56.400 -0.191 0.000 0.804 728 E CB 0.216 29.818 29.700 -0.164 0.000 0.741 728 E HN 0.374 nan 8.360 nan 0.000 0.458 729 G N 0.000 108.621 108.800 -0.299 0.000 5.446 729 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 729 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 729 G CA 0.000 44.943 45.100 -0.261 0.000 0.502 729 G HN 0.000 nan 8.290 nan 0.000 0.925