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 2iyd_1_A DATA FIRST_RESID 419 DATA SEQUENCE EFPEITEEME KEIKNVFRNG NQDEVLSEAF RLTITRKDIQ TLNHLNWLND DATA SEQUENCE EIINFYMNML MERSKEKGLP SVHAFNTFFF TKLKTAGYQA VKRWTKKVDV DATA SEQUENCE FSVDILLVPI HLGVHWCLAV VDFRKKNITY YDSMGGINNE ACRILLQYLK DATA SEQUENCE QESIDKKRKE FDTNGWQLFS KKSQEIPQQM NGSDCGMFAC KYADCITKDR DATA SEQUENCE PINFTQQHMP YFRKRMVWEI LHRKLL 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 419 E HA 0.000 nan 4.350 nan 0.000 0.291 419 E C 0.000 176.164 176.600 -0.727 0.000 1.382 419 E CA 0.000 56.062 56.400 -0.563 0.000 0.976 419 E CB 0.000 29.461 29.700 -0.399 0.000 0.812 420 F N 0.771 120.622 119.950 -0.166 0.000 2.579 420 F HA 0.594 5.121 4.527 -0.000 0.000 0.324 420 F C -1.584 174.155 175.800 -0.102 0.000 1.058 420 F CA -2.273 55.665 58.000 -0.104 0.000 0.944 420 F CB 0.344 39.247 39.000 -0.162 0.000 1.245 420 F HN -0.159 nan 8.300 nan 0.000 0.477 421 P HA -0.034 nan 4.420 nan 0.000 0.264 421 P C -0.466 176.861 177.300 0.045 0.000 1.173 421 P CA 0.189 63.339 63.100 0.083 0.000 0.761 421 P CB 0.522 32.274 31.700 0.086 0.000 0.794 422 E N 1.785 121.971 120.200 -0.024 0.000 2.392 422 E HA 0.212 4.562 4.350 -0.000 0.000 0.259 422 E C 0.309 176.895 176.600 -0.022 0.000 1.108 422 E CA -0.308 56.068 56.400 -0.040 0.000 0.916 422 E CB 0.756 30.424 29.700 -0.053 0.000 0.989 422 E HN 0.400 nan 8.360 nan 0.000 0.432 423 I N 2.380 122.950 120.570 0.000 0.000 2.306 423 I HA 0.046 4.216 4.170 -0.000 0.000 0.288 423 I C 0.761 176.866 176.117 -0.022 0.000 1.036 423 I CA -0.383 60.915 61.300 -0.003 0.000 1.221 423 I CB 0.671 38.708 38.000 0.062 0.000 1.385 423 I HN 0.376 nan 8.210 nan 0.000 0.472 424 T N 1.697 116.220 114.554 -0.051 0.000 2.788 424 T HA 0.193 4.543 4.350 -0.000 0.000 0.287 424 T C 1.246 175.949 174.700 0.004 0.000 1.007 424 T CA -0.764 61.318 62.100 -0.029 0.000 1.005 424 T CB 1.308 70.149 68.868 -0.044 0.000 1.012 424 T HN 0.466 nan 8.240 nan 0.000 0.530 425 E N 0.730 120.937 120.200 0.011 0.000 2.068 425 E HA -0.249 4.100 4.350 -0.000 0.000 0.207 425 E C 2.018 178.644 176.600 0.044 0.000 1.032 425 E CA 1.476 57.890 56.400 0.024 0.000 0.839 425 E CB -0.386 29.327 29.700 0.020 0.000 0.758 425 E HN 0.677 nan 8.360 nan 0.000 0.457 426 E N 0.410 120.641 120.200 0.053 0.000 2.108 426 E HA -0.219 4.131 4.350 -0.000 0.000 0.203 426 E C 2.167 178.854 176.600 0.144 0.000 1.022 426 E CA 1.506 57.962 56.400 0.093 0.000 0.823 426 E CB -0.274 29.490 29.700 0.108 0.000 0.744 426 E HN 0.364 nan 8.360 nan 0.000 0.456 427 M N 0.144 119.831 119.600 0.144 0.000 2.062 427 M HA -0.112 4.368 4.480 -0.000 0.000 0.259 427 M C 2.088 178.474 176.300 0.144 0.000 1.076 427 M CA 1.289 56.725 55.300 0.226 0.000 1.122 427 M CB -0.901 31.754 32.600 0.093 0.000 1.312 427 M HN -0.069 nan 8.290 nan 0.000 0.412 428 E N 1.599 121.848 120.200 0.083 0.000 2.095 428 E HA -0.239 4.111 4.350 -0.000 0.000 0.212 428 E C 1.932 178.561 176.600 0.047 0.000 1.044 428 E CA 1.890 58.325 56.400 0.059 0.000 0.857 428 E CB -0.571 29.158 29.700 0.049 0.000 0.764 428 E HN 0.535 nan 8.360 nan 0.000 0.462 429 K N 0.483 120.913 120.400 0.050 0.000 2.152 429 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 429 K C 2.231 178.846 176.600 0.025 0.000 1.048 429 K CA 1.192 57.502 56.287 0.038 0.000 0.933 429 K CB -0.067 32.457 32.500 0.040 0.000 0.721 429 K HN 0.204 nan 8.250 nan 0.000 0.447 430 E N 0.519 120.744 120.200 0.042 0.000 2.046 430 E HA -0.111 4.238 4.350 -0.000 0.000 0.190 430 E C 2.073 178.636 176.600 -0.062 0.000 0.982 430 E CA 0.852 57.258 56.400 0.010 0.000 0.800 430 E CB -0.015 29.726 29.700 0.068 0.000 0.756 430 E HN 0.234 nan 8.360 nan 0.000 0.449 431 I N 1.425 121.956 120.570 -0.065 0.000 2.090 431 I HA -0.293 3.877 4.170 -0.000 0.000 0.236 431 I C 2.420 178.362 176.117 -0.291 0.000 1.064 431 I CA 1.093 62.251 61.300 -0.238 0.000 1.324 431 I CB -0.321 37.572 38.000 -0.179 0.000 1.044 431 I HN -0.044 nan 8.210 nan 0.000 0.399 432 K N 0.629 120.974 120.400 -0.091 0.000 2.107 432 K HA -0.306 4.014 4.320 -0.000 0.000 0.211 432 K C 1.862 178.474 176.600 0.020 0.000 1.049 432 K CA 2.375 58.678 56.287 0.027 0.000 0.927 432 K CB -0.810 31.724 32.500 0.056 0.000 0.714 432 K HN 0.366 nan 8.250 nan 0.000 0.452 433 N N 0.534 119.218 118.700 -0.027 0.000 2.120 433 N HA -0.140 4.599 4.740 -0.000 0.000 0.188 433 N C 1.584 177.075 175.510 -0.032 0.000 1.024 433 N CA 1.313 54.352 53.050 -0.018 0.000 0.852 433 N CB 0.117 38.587 38.487 -0.028 0.000 1.003 433 N HN -0.074 nan 8.380 nan 0.000 0.424 434 V N -0.051 119.793 119.914 -0.118 0.000 2.759 434 V HA -0.096 4.023 4.120 -0.000 0.000 0.256 434 V C 1.590 177.678 176.094 -0.010 0.000 1.080 434 V CA 1.039 63.263 62.300 -0.127 0.000 1.101 434 V CB -0.849 30.828 31.823 -0.243 0.000 0.698 434 V HN 0.227 nan 8.190 nan 0.000 0.477 435 F N 0.721 120.667 119.950 -0.006 0.000 2.149 435 F HA 0.129 4.656 4.527 -0.001 0.000 0.294 435 F C 1.584 177.392 175.800 0.014 0.000 1.095 435 F CA -0.112 57.889 58.000 0.002 0.000 1.276 435 F CB -0.755 38.241 39.000 -0.007 0.000 1.023 435 F HN 0.053 nan 8.300 nan 0.000 0.480 436 R N 1.995 122.623 120.500 0.214 0.000 2.501 436 R HA -0.097 4.242 4.340 -0.000 0.000 0.319 436 R C 0.183 176.538 176.300 0.092 0.000 0.913 436 R CA 0.099 56.273 56.100 0.124 0.000 1.104 436 R CB -0.783 29.568 30.300 0.085 0.000 0.901 436 R HN 0.423 nan 8.270 nan 0.000 0.407 437 N N 1.030 119.776 118.700 0.077 0.000 2.479 437 N HA 0.258 4.998 4.740 -0.000 0.000 0.257 437 N C -0.146 175.387 175.510 0.039 0.000 1.232 437 N CA -0.100 52.985 53.050 0.057 0.000 0.920 437 N CB 1.091 39.605 38.487 0.045 0.000 1.105 437 N HN 0.602 nan 8.380 nan 0.000 0.444 438 G N 1.388 110.206 108.800 0.030 0.000 2.667 438 G HA2 0.082 4.042 3.960 -0.000 0.000 0.244 438 G HA3 0.082 4.042 3.960 -0.000 0.000 0.244 438 G C -1.035 173.872 174.900 0.013 0.000 3.242 438 G CA -0.778 44.334 45.100 0.019 0.000 0.634 438 G HN 1.081 nan 8.290 nan 0.000 0.410 439 N N 1.189 119.896 118.700 0.011 0.000 2.385 439 N HA -0.174 4.566 4.740 -0.000 0.000 0.290 439 N C 0.851 176.366 175.510 0.009 0.000 1.440 439 N CA 0.608 53.663 53.050 0.007 0.000 0.633 439 N CB 0.325 38.813 38.487 0.001 0.000 0.927 439 N HN 0.518 nan 8.380 nan 0.000 0.496 440 Q N 1.319 121.127 119.800 0.013 0.000 2.451 440 Q HA 0.009 4.349 4.340 -0.000 0.000 0.206 440 Q C 0.661 176.668 176.000 0.012 0.000 0.947 440 Q CA 0.735 56.548 55.803 0.018 0.000 0.937 440 Q CB 0.147 28.900 28.738 0.025 0.000 1.025 440 Q HN 0.568 nan 8.270 nan 0.000 0.511 441 D N 1.352 121.756 120.400 0.007 0.000 2.277 441 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 441 D C 0.245 176.543 176.300 -0.004 0.000 0.962 441 D CA 0.267 54.270 54.000 0.004 0.000 0.865 441 D CB 0.076 40.878 40.800 0.003 0.000 0.939 441 D HN 0.325 nan 8.370 nan 0.000 0.510 442 E N 0.960 121.154 120.200 -0.009 0.000 2.694 442 E HA -0.015 4.335 4.350 -0.000 0.000 0.250 442 E C -0.384 176.199 176.600 -0.029 0.000 0.963 442 E CA -0.212 56.177 56.400 -0.020 0.000 0.949 442 E CB 0.519 30.206 29.700 -0.022 0.000 0.911 442 E HN -0.094 nan 8.360 nan 0.000 0.500 443 V N 4.342 124.237 119.914 -0.033 0.000 2.372 443 V HA 0.178 4.298 4.120 -0.000 0.000 0.261 443 V C 0.369 176.425 176.094 -0.064 0.000 1.055 443 V CA -0.359 61.916 62.300 -0.042 0.000 0.930 443 V CB -0.138 31.667 31.823 -0.031 0.000 1.031 443 V HN 0.567 nan 8.190 nan 0.000 0.479 444 L N 1.733 122.903 121.223 -0.088 0.000 3.209 444 L HA 0.833 5.172 4.340 -0.000 0.000 0.279 444 L C 0.218 176.989 176.870 -0.165 0.000 1.301 444 L CA 0.006 54.773 54.840 -0.122 0.000 1.004 444 L CB 0.226 42.209 42.059 -0.126 0.000 1.402 444 L HN 0.607 nan 8.230 nan 0.000 0.577 445 S N 0.679 116.293 115.700 -0.144 0.000 2.585 445 S HA 0.104 4.574 4.470 -0.000 0.000 0.335 445 S C -1.569 172.988 174.600 -0.073 0.000 0.747 445 S CA -0.504 57.604 58.200 -0.153 0.000 0.747 445 S CB 0.596 63.636 63.200 -0.266 0.000 1.052 445 S HN 0.400 nan 8.310 nan 0.000 0.522 446 E N 3.102 123.289 120.200 -0.023 0.000 2.149 446 E HA 0.717 5.066 4.350 -0.000 0.000 0.255 446 E C -0.784 175.819 176.600 0.004 0.000 0.888 446 E CA -0.324 56.090 56.400 0.023 0.000 0.742 446 E CB 1.400 31.092 29.700 -0.014 0.000 1.164 446 E HN 0.790 nan 8.360 nan 0.000 0.422 447 A N 3.022 125.890 122.820 0.080 0.000 2.572 447 A HA 0.627 4.946 4.320 -0.000 0.000 0.295 447 A C -0.712 176.628 177.584 -0.406 0.000 1.072 447 A CA -0.733 51.085 52.037 -0.365 0.000 0.691 447 A CB 0.313 18.860 19.000 -0.755 0.000 1.291 447 A HN 0.629 nan 8.150 nan 0.000 0.404 448 F N 0.871 120.748 119.950 -0.122 0.000 3.039 448 F HA -0.229 4.297 4.527 -0.000 0.000 0.287 448 F C 1.378 177.146 175.800 -0.052 0.000 0.956 448 F CA 0.632 58.554 58.000 -0.130 0.000 0.971 448 F CB -1.651 37.208 39.000 -0.235 0.000 0.943 448 F HN 0.789 nan 8.300 nan 0.000 0.766 449 R N -2.048 118.492 120.500 0.066 0.000 3.973 449 R HA -0.220 4.120 4.340 -0.000 0.000 0.322 449 R C 0.174 176.536 176.300 0.103 0.000 1.238 449 R CA 1.305 57.441 56.100 0.060 0.000 0.937 449 R CB -1.743 28.581 30.300 0.041 0.000 1.340 449 R HN 0.637 nan 8.270 nan 0.000 0.552 450 L N -0.241 121.089 121.223 0.178 0.000 2.387 450 L HA 0.471 4.811 4.340 -0.000 0.000 0.266 450 L C 0.932 177.930 176.870 0.214 0.000 1.059 450 L CA -0.398 54.587 54.840 0.242 0.000 0.801 450 L CB 1.761 44.075 42.059 0.424 0.000 1.223 450 L HN -0.061 nan 8.230 nan 0.000 0.456 451 T N 1.744 116.394 114.554 0.160 0.000 2.881 451 T HA 0.566 4.915 4.350 -0.000 0.000 0.290 451 T C -0.973 173.738 174.700 0.017 0.000 1.000 451 T CA -0.531 61.613 62.100 0.073 0.000 0.978 451 T CB 0.880 69.774 68.868 0.043 0.000 0.997 451 T HN 0.237 nan 8.240 nan 0.000 0.443 452 I N 5.805 126.331 120.570 -0.074 0.000 2.382 452 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 452 I C 1.084 177.140 176.117 -0.101 0.000 1.007 452 I CA -0.458 60.755 61.300 -0.145 0.000 1.142 452 I CB 0.995 38.783 38.000 -0.353 0.000 1.289 452 I HN 0.883 nan 8.210 nan 0.000 0.453 453 T N 2.511 117.032 114.554 -0.054 0.000 2.936 453 T HA 0.417 4.767 4.350 -0.000 0.000 0.282 453 T C 1.202 175.886 174.700 -0.027 0.000 1.003 453 T CA -0.705 61.375 62.100 -0.034 0.000 1.005 453 T CB 1.890 70.755 68.868 -0.005 0.000 1.097 453 T HN 0.625 nan 8.240 nan 0.000 0.532 454 R N 0.526 121.017 120.500 -0.014 0.000 2.127 454 R HA -0.122 4.217 4.340 -0.000 0.000 0.238 454 R C 2.270 178.596 176.300 0.043 0.000 1.134 454 R CA 1.619 57.726 56.100 0.011 0.000 0.975 454 R CB -0.274 30.034 30.300 0.015 0.000 0.865 454 R HN 0.786 nan 8.270 nan 0.000 0.447 455 K N 0.449 120.871 120.400 0.036 0.000 1.973 455 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 455 K C 1.279 177.916 176.600 0.061 0.000 1.047 455 K CA 2.102 58.419 56.287 0.050 0.000 0.937 455 K CB -0.263 32.263 32.500 0.043 0.000 0.721 455 K HN 0.174 nan 8.250 nan 0.000 0.440 456 D N 1.239 121.667 120.400 0.046 0.000 2.116 456 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 456 D C 1.932 178.263 176.300 0.053 0.000 0.998 456 D CA 1.025 55.054 54.000 0.049 0.000 0.836 456 D CB -0.270 40.540 40.800 0.017 0.000 0.951 456 D HN 0.262 nan 8.370 nan 0.000 0.449 457 I N 0.943 121.535 120.570 0.036 0.000 2.676 457 I HA -0.206 3.964 4.170 -0.000 0.000 0.259 457 I C 2.039 178.278 176.117 0.202 0.000 1.194 457 I CA 0.869 62.207 61.300 0.063 0.000 1.473 457 I CB -0.294 37.697 38.000 -0.015 0.000 1.096 457 I HN -0.077 nan 8.210 nan 0.000 0.443 458 Q N 0.757 120.666 119.800 0.181 0.000 2.226 458 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 458 Q C 1.994 178.064 176.000 0.117 0.000 0.975 458 Q CA 2.275 58.194 55.803 0.194 0.000 0.866 458 Q CB -0.517 28.290 28.738 0.114 0.000 0.915 458 Q HN 0.621 nan 8.270 nan 0.000 0.440 459 T N -2.440 112.188 114.554 0.123 0.000 2.996 459 T HA -0.106 4.243 4.350 -0.000 0.000 0.271 459 T C 1.434 176.194 174.700 0.100 0.000 1.126 459 T CA 1.018 63.188 62.100 0.118 0.000 1.103 459 T CB -0.183 68.769 68.868 0.139 0.000 0.870 459 T HN 0.299 nan 8.240 nan 0.000 0.528 460 L N 0.042 121.343 121.223 0.131 0.000 2.477 460 L HA 0.290 4.630 4.340 -0.000 0.000 0.220 460 L C 1.265 178.139 176.870 0.008 0.000 1.106 460 L CA -0.318 54.604 54.840 0.137 0.000 0.851 460 L CB -0.410 41.798 42.059 0.249 0.000 0.994 460 L HN 0.177 nan 8.230 nan 0.000 0.462 461 N N 0.098 118.583 118.700 -0.359 0.000 2.454 461 N HA -0.051 4.688 4.740 -0.000 0.000 0.254 461 N C 0.660 175.980 175.510 -0.317 0.000 1.228 461 N CA 0.561 53.067 53.050 -0.906 0.000 0.900 461 N CB 0.271 37.969 38.487 -1.315 0.000 1.089 461 N HN 0.207 nan 8.380 nan 0.000 0.449 462 H N 1.056 119.981 119.070 -0.243 0.000 1.452 462 H HA -0.288 4.268 4.556 -0.000 0.000 0.090 462 H C -0.019 175.290 175.328 -0.031 0.000 0.726 462 H CA 2.360 58.348 56.048 -0.101 0.000 1.901 462 H CB -0.717 28.984 29.762 -0.101 0.000 2.257 462 H HN 0.492 nan 8.280 nan 0.000 0.961 463 L N 1.141 122.458 121.223 0.156 0.000 2.861 463 L HA 0.292 4.632 4.340 -0.000 0.000 0.290 463 L C -0.414 176.562 176.870 0.176 0.000 1.346 463 L CA -0.488 54.431 54.840 0.131 0.000 0.779 463 L CB 0.342 42.473 42.059 0.120 0.000 1.143 463 L HN 0.302 nan 8.230 nan 0.000 0.548 464 N N -0.340 118.456 118.700 0.160 0.000 2.408 464 N HA 0.201 4.941 4.740 -0.000 0.000 0.260 464 N C -0.728 175.012 175.510 0.383 0.000 1.242 464 N CA -0.137 53.048 53.050 0.224 0.000 0.959 464 N CB 0.642 39.205 38.487 0.127 0.000 1.201 464 N HN 0.040 nan 8.380 nan 0.000 0.511 465 W N 1.251 122.595 121.300 0.073 0.000 2.342 465 W HA 0.318 4.978 4.660 -0.000 0.000 0.310 465 W C -0.016 176.613 176.519 0.183 0.000 1.128 465 W CA -0.555 56.869 57.345 0.131 0.000 1.322 465 W CB -0.039 29.490 29.460 0.116 0.000 1.251 465 W HN 0.124 nan 8.180 nan 0.000 0.439 466 L N 6.359 127.780 121.223 0.330 0.000 2.615 466 L HA -0.099 4.241 4.340 -0.000 0.000 0.271 466 L C 0.985 178.086 176.870 0.386 0.000 1.183 466 L CA 0.579 55.544 54.840 0.208 0.000 0.933 466 L CB -0.675 41.341 42.059 -0.071 0.000 1.199 466 L HN 0.529 nan 8.230 nan 0.000 0.487 467 N N 3.964 122.836 118.700 0.286 0.000 2.347 467 N HA -0.037 4.703 4.740 -0.000 0.000 0.253 467 N C 0.750 176.431 175.510 0.286 0.000 1.274 467 N CA -0.180 53.080 53.050 0.351 0.000 0.941 467 N CB 0.770 39.404 38.487 0.246 0.000 1.200 467 N HN 0.611 nan 8.380 nan 0.000 0.514 468 D N -0.285 120.319 120.400 0.339 0.000 2.144 468 D HA -0.200 4.440 4.640 -0.000 0.000 0.200 468 D C 0.908 177.266 176.300 0.096 0.000 0.978 468 D CA 1.163 55.293 54.000 0.218 0.000 0.833 468 D CB -0.156 40.768 40.800 0.207 0.000 0.961 468 D HN 0.557 nan 8.370 nan 0.000 0.470 469 E N 0.550 120.837 120.200 0.146 0.000 2.058 469 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 469 E C 2.433 179.106 176.600 0.121 0.000 0.997 469 E CA 0.545 57.032 56.400 0.145 0.000 0.801 469 E CB -0.146 29.631 29.700 0.129 0.000 0.746 469 E HN 0.388 nan 8.360 nan 0.000 0.450 470 I N 0.836 121.441 120.570 0.059 0.000 2.151 470 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 470 I C 2.522 178.666 176.117 0.045 0.000 1.080 470 I CA 1.004 62.326 61.300 0.037 0.000 1.339 470 I CB -1.150 36.840 38.000 -0.016 0.000 1.039 470 I HN 0.065 nan 8.210 nan 0.000 0.409 471 I N 1.149 121.659 120.570 -0.100 0.000 2.113 471 I HA -0.279 3.891 4.170 -0.000 0.000 0.238 471 I C 2.360 178.460 176.117 -0.029 0.000 1.070 471 I CA 1.375 62.571 61.300 -0.174 0.000 1.332 471 I CB -0.721 36.987 38.000 -0.488 0.000 1.044 471 I HN 0.214 nan 8.210 nan 0.000 0.402 472 N N 0.099 118.791 118.700 -0.013 0.000 2.060 472 N HA -0.276 4.464 4.740 -0.000 0.000 0.195 472 N C 1.967 177.478 175.510 0.000 0.000 1.028 472 N CA 1.633 54.686 53.050 0.005 0.000 0.861 472 N CB -0.655 37.871 38.487 0.064 0.000 1.029 472 N HN 0.286 nan 8.380 nan 0.000 0.428 473 F N 0.399 120.341 119.950 -0.013 0.000 2.069 473 F HA -0.244 4.282 4.527 -0.000 0.000 0.298 473 F C 2.446 178.218 175.800 -0.045 0.000 1.113 473 F CA 1.397 59.418 58.000 0.035 0.000 1.214 473 F CB -0.563 38.519 39.000 0.136 0.000 0.978 473 F HN 0.061 nan 8.300 nan 0.000 0.474 474 Y N -0.021 120.347 120.300 0.114 0.000 2.181 474 Y HA -0.289 4.261 4.550 -0.000 0.000 0.288 474 Y C 2.322 178.132 175.900 -0.150 0.000 1.146 474 Y CA 1.785 59.883 58.100 -0.004 0.000 1.164 474 Y CB -0.230 38.200 38.460 -0.049 0.000 0.982 474 Y HN -0.026 nan 8.280 nan 0.000 0.515 475 M N 0.097 119.694 119.600 -0.005 0.000 2.358 475 M HA -0.221 4.258 4.480 -0.000 0.000 0.264 475 M C 1.524 177.609 176.300 -0.357 0.000 1.064 475 M CA 1.154 56.372 55.300 -0.137 0.000 1.093 475 M CB -1.049 31.492 32.600 -0.099 0.000 1.401 475 M HN 0.383 nan 8.290 nan 0.000 0.440 476 N N 0.328 118.682 118.700 -0.576 0.000 2.207 476 N HA 0.024 4.764 4.740 -0.000 0.000 0.182 476 N C 1.751 176.707 175.510 -0.924 0.000 1.020 476 N CA 1.074 53.507 53.050 -1.028 0.000 0.858 476 N CB -0.142 37.134 38.487 -2.020 0.000 0.991 476 N HN 0.382 nan 8.380 nan 0.000 0.427 477 M N 0.140 119.318 119.600 -0.704 0.000 2.149 477 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 477 M C 1.799 177.904 176.300 -0.325 0.000 1.064 477 M CA 1.069 56.165 55.300 -0.341 0.000 1.102 477 M CB -0.191 32.251 32.600 -0.263 0.000 1.369 477 M HN 0.041 nan 8.290 nan 0.000 0.408 478 L N 0.056 121.046 121.223 -0.389 0.000 2.083 478 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 478 L C 2.496 179.247 176.870 -0.199 0.000 1.083 478 L CA 1.752 56.426 54.840 -0.277 0.000 0.752 478 L CB -0.603 41.325 42.059 -0.218 0.000 0.899 478 L HN 0.317 nan 8.230 nan 0.000 0.433 479 M N -1.117 118.335 119.600 -0.247 0.000 2.132 479 M HA -0.229 4.251 4.480 -0.000 0.000 0.263 479 M C 2.218 178.427 176.300 -0.152 0.000 1.065 479 M CA 1.849 57.023 55.300 -0.210 0.000 1.122 479 M CB -0.148 32.271 32.600 -0.302 0.000 1.365 479 M HN 0.308 nan 8.290 nan 0.000 0.411 480 E N 0.187 120.289 120.200 -0.163 0.000 2.051 480 E HA -0.262 4.087 4.350 -0.000 0.000 0.192 480 E C 2.142 178.712 176.600 -0.050 0.000 0.991 480 E CA 1.217 57.577 56.400 -0.067 0.000 0.799 480 E CB -0.199 29.506 29.700 0.008 0.000 0.748 480 E HN 0.478 nan 8.360 nan 0.000 0.449 481 R N 0.953 121.410 120.500 -0.071 0.000 2.285 481 R HA -0.050 4.289 4.340 -0.000 0.000 0.213 481 R C 1.332 177.611 176.300 -0.036 0.000 1.068 481 R CA 0.634 56.704 56.100 -0.049 0.000 1.004 481 R CB -0.162 30.099 30.300 -0.067 0.000 0.873 481 R HN 0.120 nan 8.270 nan 0.000 0.467 482 S N 0.673 116.347 115.700 -0.042 0.000 2.618 482 S HA -0.073 4.397 4.470 -0.000 0.000 0.254 482 S C 0.726 175.319 174.600 -0.011 0.000 1.284 482 S CA 0.825 59.013 58.200 -0.020 0.000 0.975 482 S CB 0.611 63.797 63.200 -0.022 0.000 1.022 482 S HN 0.516 nan 8.310 nan 0.000 0.571 483 K N -1.563 118.837 120.400 -0.001 0.000 3.507 483 K HA -0.322 3.998 4.320 -0.000 0.000 0.306 483 K C 0.005 176.607 176.600 0.004 0.000 1.228 483 K CA 2.005 58.293 56.287 0.002 0.000 1.016 483 K CB -2.203 30.297 32.500 -0.000 0.000 1.305 483 K HN 0.707 nan 8.250 nan 0.000 0.417 484 E N 2.303 122.504 120.200 0.002 0.000 2.417 484 E HA 0.055 4.405 4.350 -0.000 0.000 0.261 484 E C -0.740 175.865 176.600 0.008 0.000 1.000 484 E CA -0.131 56.272 56.400 0.005 0.000 0.919 484 E CB 0.599 30.300 29.700 0.003 0.000 0.955 484 E HN 0.170 nan 8.360 nan 0.000 0.455 485 K N 2.578 122.983 120.400 0.009 0.000 2.530 485 K HA -0.022 4.298 4.320 -0.000 0.000 0.280 485 K C 0.658 177.266 176.600 0.013 0.000 1.004 485 K CA 1.078 57.371 56.287 0.011 0.000 1.071 485 K CB 0.174 32.680 32.500 0.010 0.000 0.876 485 K HN 0.865 nan 8.250 nan 0.000 0.487 486 G N 2.517 111.326 108.800 0.016 0.000 2.246 486 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.273 486 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.273 486 G C -0.350 174.563 174.900 0.022 0.000 1.055 486 G CA -0.222 44.889 45.100 0.019 0.000 0.851 486 G HN 0.439 nan 8.290 nan 0.000 0.500 487 L N -0.606 120.630 121.223 0.023 0.000 2.445 487 L HA 0.477 4.817 4.340 -0.000 0.000 0.262 487 L C -2.274 174.616 176.870 0.033 0.000 0.974 487 L CA -2.424 52.431 54.840 0.026 0.000 0.822 487 L CB 2.661 44.730 42.059 0.018 0.000 1.339 487 L HN -0.112 nan 8.230 nan 0.000 0.409 488 P HA 0.072 nan 4.420 nan 0.000 0.271 488 P C -0.624 176.708 177.300 0.054 0.000 1.226 488 P CA -0.317 62.819 63.100 0.060 0.000 0.765 488 P CB 0.640 32.386 31.700 0.077 0.000 0.835 489 S N 2.163 117.897 115.700 0.055 0.000 2.533 489 S HA 0.310 4.779 4.470 -0.000 0.000 0.282 489 S C 0.045 174.682 174.600 0.061 0.000 1.304 489 S CA -0.549 57.678 58.200 0.044 0.000 1.063 489 S CB 0.085 63.308 63.200 0.038 0.000 0.881 489 S HN 0.199 nan 8.310 nan 0.000 0.493 490 V N 3.601 123.535 119.914 0.034 0.000 2.531 490 V HA 0.355 4.475 4.120 -0.000 0.000 0.301 490 V C -0.553 175.545 176.094 0.006 0.000 1.034 490 V CA -0.795 61.526 62.300 0.034 0.000 0.865 490 V CB 1.432 33.253 31.823 -0.002 0.000 0.995 490 V HN 1.039 nan 8.190 nan 0.000 0.424 491 H N 3.642 122.660 119.070 -0.086 0.000 2.556 491 H HA 0.747 5.303 4.556 -0.000 0.000 0.310 491 H C -0.004 175.160 175.328 -0.273 0.000 1.057 491 H CA 0.141 56.063 56.048 -0.210 0.000 1.264 491 H CB 1.230 30.823 29.762 -0.281 0.000 1.404 491 H HN 0.897 nan 8.280 nan 0.000 0.462 492 A N 5.201 127.589 122.820 -0.720 0.000 2.306 492 A HA 0.444 4.763 4.320 -0.000 0.000 0.314 492 A C -0.967 176.171 177.584 -0.742 0.000 1.164 492 A CA -0.559 51.169 52.037 -0.514 0.000 0.822 492 A CB 0.185 19.002 19.000 -0.306 0.000 1.130 492 A HN 0.672 nan 8.150 nan 0.000 0.496 493 F N 1.744 121.518 119.950 -0.292 0.000 2.385 493 F HA 0.213 4.740 4.527 -0.000 0.000 0.336 493 F C 1.362 177.116 175.800 -0.078 0.000 1.100 493 F CA -0.042 57.815 58.000 -0.238 0.000 1.116 493 F CB 0.917 39.703 39.000 -0.357 0.000 1.166 493 F HN 0.741 nan 8.300 nan 0.000 0.511 494 N N 1.063 119.906 118.700 0.239 0.000 2.058 494 N HA -0.183 4.557 4.740 -0.000 0.000 0.272 494 N C 1.136 176.841 175.510 0.325 0.000 1.224 494 N CA 0.850 54.069 53.050 0.283 0.000 0.826 494 N CB 0.762 39.500 38.487 0.418 0.000 1.062 494 N HN 0.869 nan 8.380 nan 0.000 0.472 495 T N 0.888 115.525 114.554 0.138 0.000 2.732 495 T HA -0.101 4.249 4.350 -0.000 0.000 0.261 495 T C 1.724 176.507 174.700 0.137 0.000 1.040 495 T CA 1.079 63.211 62.100 0.054 0.000 1.145 495 T CB -0.643 68.105 68.868 -0.199 0.000 0.866 495 T HN 0.537 nan 8.240 nan 0.000 0.427 496 F N 0.976 121.156 119.950 0.383 0.000 2.529 496 F HA 0.141 4.668 4.527 -0.000 0.000 0.297 496 F C 1.885 177.957 175.800 0.454 0.000 1.114 496 F CA -0.034 58.189 58.000 0.371 0.000 1.467 496 F CB -1.051 38.152 39.000 0.338 0.000 1.096 496 F HN 0.101 nan 8.300 nan 0.000 0.586 497 F N 0.901 121.194 119.950 0.572 0.000 2.000 497 F HA -0.296 4.231 4.527 -0.000 0.000 0.296 497 F C 2.459 178.272 175.800 0.021 0.000 1.159 497 F CA 1.520 59.718 58.000 0.330 0.000 1.183 497 F CB -1.112 38.078 39.000 0.317 0.000 0.959 497 F HN 0.016 nan 8.300 nan 0.000 0.490 498 F N 1.610 121.482 119.950 -0.130 0.000 2.045 498 F HA -0.367 4.160 4.527 -0.000 0.000 0.297 498 F C 2.722 178.319 175.800 -0.339 0.000 1.114 498 F CA 3.367 61.167 58.000 -0.333 0.000 1.207 498 F CB -1.140 37.862 39.000 0.002 0.000 0.964 498 F HN 0.241 nan 8.300 nan 0.000 0.486 499 T N -2.151 112.387 114.554 -0.026 0.000 2.821 499 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 499 T C 1.866 176.413 174.700 -0.254 0.000 1.046 499 T CA 1.344 63.386 62.100 -0.098 0.000 1.139 499 T CB -0.482 68.489 68.868 0.171 0.000 0.871 499 T HN 0.165 nan 8.240 nan 0.000 0.454 500 K N 0.916 121.176 120.400 -0.233 0.000 2.152 500 K HA 0.065 4.384 4.320 -0.000 0.000 0.206 500 K C 2.005 178.321 176.600 -0.474 0.000 1.048 500 K CA 0.776 56.884 56.287 -0.298 0.000 0.933 500 K CB -0.708 31.614 32.500 -0.297 0.000 0.721 500 K HN 0.404 nan 8.250 nan 0.000 0.447 501 L N 0.710 121.514 121.223 -0.698 0.000 2.023 501 L HA -0.072 4.267 4.340 -0.000 0.000 0.205 501 L C 2.154 178.700 176.870 -0.540 0.000 1.073 501 L CA 1.742 56.161 54.840 -0.702 0.000 0.745 501 L CB -0.590 40.857 42.059 -1.020 0.000 0.900 501 L HN 0.037 nan 8.230 nan 0.000 0.435 502 K N -0.643 119.355 120.400 -0.671 0.000 2.113 502 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 502 K C 1.890 178.314 176.600 -0.292 0.000 1.047 502 K CA 2.192 58.160 56.287 -0.532 0.000 0.928 502 K CB -0.314 31.781 32.500 -0.676 0.000 0.716 502 K HN 0.700 nan 8.250 nan 0.000 0.446 503 T N -3.258 111.147 114.554 -0.249 0.000 3.033 503 T HA 0.240 4.590 4.350 -0.000 0.000 0.248 503 T C 1.810 176.426 174.700 -0.140 0.000 1.040 503 T CA 0.499 62.509 62.100 -0.150 0.000 1.133 503 T CB 0.212 69.021 68.868 -0.099 0.000 0.895 503 T HN 0.140 nan 8.240 nan 0.000 0.465 504 A N 0.800 123.513 122.820 -0.179 0.000 2.288 504 A HA 0.720 5.039 4.320 -0.000 0.000 0.216 504 A C 1.376 178.866 177.584 -0.156 0.000 1.199 504 A CA 0.444 52.389 52.037 -0.152 0.000 0.891 504 A CB -0.463 18.445 19.000 -0.155 0.000 0.923 504 A HN 1.378 nan 8.150 nan 0.000 0.500 505 G N -1.678 107.007 108.800 -0.191 0.000 2.685 505 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.387 505 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.387 505 G C 0.273 175.090 174.900 -0.138 0.000 1.324 505 G CA 0.126 45.144 45.100 -0.137 0.000 0.878 505 G HN 0.895 nan 8.290 nan 0.000 0.527 506 Y N 0.461 120.674 120.300 -0.144 0.000 2.163 506 Y HA -0.100 4.450 4.550 -0.000 0.000 0.288 506 Y C 3.123 178.970 175.900 -0.089 0.000 1.136 506 Y CA 2.770 60.815 58.100 -0.091 0.000 1.147 506 Y CB -0.145 38.317 38.460 0.003 0.000 0.987 506 Y HN 0.502 nan 8.280 nan 0.000 0.509 507 Q N 0.403 120.202 119.800 -0.002 0.000 2.268 507 Q HA -0.268 4.072 4.340 -0.000 0.000 0.210 507 Q C 2.383 178.263 176.000 -0.199 0.000 0.988 507 Q CA 1.491 57.254 55.803 -0.067 0.000 0.883 507 Q CB -0.786 27.957 28.738 0.009 0.000 0.911 507 Q HN 0.675 nan 8.270 nan 0.000 0.430 508 A N 0.547 123.215 122.820 -0.253 0.000 1.840 508 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 508 A C 2.204 179.500 177.584 -0.481 0.000 1.198 508 A CA 1.795 53.654 52.037 -0.296 0.000 0.608 508 A CB -0.680 18.140 19.000 -0.299 0.000 0.839 508 A HN 0.293 nan 8.150 nan 0.000 0.443 509 V N -1.714 117.778 119.914 -0.702 0.000 3.461 509 V HA -0.030 4.090 4.120 -0.000 0.000 0.267 509 V C 1.908 177.681 176.094 -0.535 0.000 1.186 509 V CA 1.685 63.399 62.300 -0.976 0.000 1.154 509 V CB -1.063 30.191 31.823 -0.948 0.000 0.802 509 V HN 0.566 nan 8.190 nan 0.000 0.474 510 K N 2.393 122.397 120.400 -0.660 0.000 2.007 510 K HA -0.349 3.971 4.320 -0.000 0.000 0.231 510 K C 2.372 178.929 176.600 -0.071 0.000 1.044 510 K CA 3.579 59.519 56.287 -0.579 0.000 0.996 510 K CB -0.428 31.839 32.500 -0.388 0.000 0.738 510 K HN 0.708 nan 8.250 nan 0.000 0.447 511 R N -0.934 119.594 120.500 0.046 0.000 2.293 511 R HA -0.128 4.212 4.340 -0.000 0.000 0.219 511 R C 1.804 178.305 176.300 0.336 0.000 1.091 511 R CA 1.349 57.559 56.100 0.184 0.000 1.004 511 R CB -0.518 29.885 30.300 0.172 0.000 0.865 511 R HN 0.370 nan 8.270 nan 0.000 0.469 512 W N 2.350 123.698 121.300 0.080 0.000 2.421 512 W HA -0.057 4.603 4.660 -0.000 0.000 0.270 512 W C 1.350 177.957 176.519 0.147 0.000 1.233 512 W CA 1.585 59.013 57.345 0.138 0.000 1.226 512 W CB -0.387 29.205 29.460 0.220 0.000 1.121 512 W HN 0.229 nan 8.180 nan 0.000 0.579 513 T N -2.066 112.706 114.554 0.363 0.000 3.215 513 T HA 0.130 4.480 4.350 -0.000 0.000 0.271 513 T C 0.611 175.377 174.700 0.109 0.000 1.012 513 T CA -0.591 61.635 62.100 0.209 0.000 0.899 513 T CB -0.133 68.885 68.868 0.251 0.000 1.089 513 T HN 0.011 nan 8.240 nan 0.000 0.552 514 K N 1.889 122.362 120.400 0.121 0.000 2.440 514 K HA 0.022 4.342 4.320 -0.000 0.000 0.270 514 K C -0.172 176.449 176.600 0.035 0.000 0.980 514 K CA -0.113 56.219 56.287 0.076 0.000 0.953 514 K CB 0.282 32.829 32.500 0.080 0.000 0.925 514 K HN -0.019 nan 8.250 nan 0.000 0.497 515 K N -0.437 119.973 120.400 0.018 0.000 3.278 515 K HA -0.169 4.151 4.320 -0.000 0.000 0.270 515 K C -0.789 175.785 176.600 -0.044 0.000 0.955 515 K CA 0.772 57.055 56.287 -0.005 0.000 0.723 515 K CB -2.057 30.444 32.500 0.002 0.000 1.382 515 K HN 0.524 nan 8.250 nan 0.000 0.461 516 V N 0.817 120.684 119.914 -0.078 0.000 2.812 516 V HA 0.070 4.190 4.120 -0.000 0.000 0.280 516 V C -1.514 174.465 176.094 -0.192 0.000 1.324 516 V CA -0.983 61.212 62.300 -0.175 0.000 0.933 516 V CB 1.772 33.389 31.823 -0.343 0.000 1.091 516 V HN 0.351 nan 8.190 nan 0.000 0.455 517 D N 4.716 125.027 120.400 -0.149 0.000 2.359 517 D HA 0.128 4.768 4.640 -0.000 0.000 0.250 517 D C 1.185 177.323 176.300 -0.270 0.000 1.264 517 D CA 0.772 54.689 54.000 -0.139 0.000 0.911 517 D CB 1.756 42.544 40.800 -0.020 0.000 1.056 517 D HN 0.566 nan 8.370 nan 0.000 0.499 518 V N 3.863 123.500 119.914 -0.462 0.000 3.140 518 V HA -0.114 4.006 4.120 -0.000 0.000 0.269 518 V C 0.862 176.653 176.094 -0.505 0.000 1.149 518 V CA 1.428 63.432 62.300 -0.493 0.000 1.162 518 V CB -0.992 30.586 31.823 -0.409 0.000 0.756 518 V HN 0.530 nan 8.190 nan 0.000 0.523 519 F N -0.417 119.444 119.950 -0.148 0.000 2.695 519 F HA 0.298 4.825 4.527 -0.000 0.000 0.303 519 F C 2.337 177.946 175.800 -0.318 0.000 1.091 519 F CA 0.502 58.254 58.000 -0.413 0.000 1.300 519 F CB -0.111 38.728 39.000 -0.269 0.000 1.071 519 F HN 0.046 nan 8.300 nan 0.000 0.578 520 S N 0.133 115.794 115.700 -0.064 0.000 2.428 520 S HA -0.024 4.446 4.470 -0.000 0.000 0.230 520 S C 0.988 175.566 174.600 -0.036 0.000 1.014 520 S CA 0.512 58.689 58.200 -0.038 0.000 0.957 520 S CB -0.285 62.894 63.200 -0.036 0.000 0.784 520 S HN 0.159 nan 8.310 nan 0.000 0.499 521 V N -0.120 119.772 119.914 -0.038 0.000 2.997 521 V HA 0.458 4.577 4.120 -0.000 0.000 0.311 521 V C 0.722 176.873 176.094 0.096 0.000 1.066 521 V CA -0.707 61.615 62.300 0.038 0.000 1.039 521 V CB 0.691 32.564 31.823 0.083 0.000 1.081 521 V HN -0.088 nan 8.190 nan 0.000 0.467 522 D N 0.645 121.136 120.400 0.152 0.000 2.120 522 D HA 0.199 4.839 4.640 -0.000 0.000 0.202 522 D C 0.511 177.038 176.300 0.378 0.000 0.972 522 D CA 1.687 55.829 54.000 0.237 0.000 0.837 522 D CB 0.149 41.046 40.800 0.162 0.000 0.989 522 D HN 0.583 nan 8.370 nan 0.000 0.469 523 I N 0.919 121.664 120.570 0.292 0.000 2.545 523 I HA 0.237 4.406 4.170 -0.000 0.000 0.292 523 I C -0.616 175.666 176.117 0.276 0.000 1.040 523 I CA -0.707 60.768 61.300 0.292 0.000 1.068 523 I CB 2.605 40.719 38.000 0.189 0.000 1.251 523 I HN -0.295 nan 8.210 nan 0.000 0.424 524 L N 6.179 127.592 121.223 0.317 0.000 2.307 524 L HA 0.530 4.870 4.340 -0.000 0.000 0.282 524 L C -0.646 176.367 176.870 0.237 0.000 1.051 524 L CA -0.605 54.408 54.840 0.288 0.000 0.804 524 L CB 1.327 43.646 42.059 0.434 0.000 1.197 524 L HN 0.372 nan 8.230 nan 0.000 0.431 525 L N 3.908 125.235 121.223 0.173 0.000 2.305 525 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 525 L C -0.840 176.178 176.870 0.246 0.000 1.013 525 L CA -0.681 54.252 54.840 0.156 0.000 0.819 525 L CB 2.007 44.094 42.059 0.046 0.000 1.227 525 L HN 0.315 nan 8.230 nan 0.000 0.417 526 V N 5.069 125.131 119.914 0.247 0.000 2.325 526 V HA 0.320 4.440 4.120 -0.000 0.000 0.280 526 V C -2.219 173.990 176.094 0.192 0.000 1.016 526 V CA -1.607 60.859 62.300 0.276 0.000 0.818 526 V CB 1.445 33.457 31.823 0.314 0.000 1.019 526 V HN 0.568 nan 8.190 nan 0.000 0.434 527 P HA 0.473 nan 4.420 nan 0.000 0.287 527 P C -0.755 176.675 177.300 0.215 0.000 1.281 527 P CA -0.093 63.100 63.100 0.155 0.000 0.781 527 P CB 1.247 33.007 31.700 0.099 0.000 0.903 528 I N 3.427 124.099 120.570 0.169 0.000 2.433 528 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 528 I C 0.457 176.692 176.117 0.198 0.000 1.001 528 I CA -0.772 60.560 61.300 0.053 0.000 1.119 528 I CB 1.737 39.509 38.000 -0.379 0.000 1.289 528 I HN 0.397 nan 8.210 nan 0.000 0.438 529 H N 7.651 126.751 119.070 0.049 0.000 2.504 529 H HA 0.566 5.122 4.556 -0.000 0.000 0.322 529 H C -1.577 173.690 175.328 -0.101 0.000 1.055 529 H CA -0.756 55.177 56.048 -0.192 0.000 1.231 529 H CB 1.686 31.273 29.762 -0.292 0.000 1.417 529 H HN 0.517 nan 8.280 nan 0.000 0.472 530 L N 3.047 124.072 121.223 -0.331 0.000 2.427 530 L HA 0.502 4.842 4.340 -0.000 0.000 0.264 530 L C 0.973 177.715 176.870 -0.213 0.000 0.989 530 L CA -0.088 54.678 54.840 -0.123 0.000 0.865 530 L CB 1.412 43.434 42.059 -0.061 0.000 1.209 530 L HN 0.809 nan 8.230 nan 0.000 0.430 531 G N 1.989 110.739 108.800 -0.083 0.000 3.133 531 G HA2 -0.408 3.551 3.960 -0.000 0.000 0.357 531 G HA3 -0.408 3.551 3.960 -0.000 0.000 0.357 531 G C 0.855 175.650 174.900 -0.175 0.000 1.229 531 G CA 1.145 46.226 45.100 -0.030 0.000 1.018 531 G HN 0.906 nan 8.290 nan 0.000 0.635 532 V N 1.941 121.762 119.914 -0.154 0.000 3.649 532 V HA 0.328 4.448 4.120 -0.000 0.000 0.275 532 V C 0.615 176.428 176.094 -0.469 0.000 1.281 532 V CA 1.204 63.405 62.300 -0.165 0.000 1.143 532 V CB -0.221 31.576 31.823 -0.043 0.000 0.892 532 V HN 0.722 nan 8.190 nan 0.000 0.441 533 H N -1.611 117.081 119.070 -0.630 0.000 2.717 533 H HA 0.343 4.899 4.556 -0.000 0.000 0.366 533 H C -1.666 173.261 175.328 -0.667 0.000 1.132 533 H CA -1.034 54.689 56.048 -0.542 0.000 1.180 533 H CB 1.452 31.040 29.762 -0.290 0.000 1.678 533 H HN 0.318 nan 8.280 nan 0.000 0.537 534 W N 3.327 124.670 121.300 0.072 0.000 2.478 534 W HA 0.539 5.199 4.660 -0.001 0.000 0.318 534 W C -0.351 176.175 176.519 0.011 0.000 1.062 534 W CA -0.263 57.079 57.345 -0.004 0.000 1.210 534 W CB 1.353 30.783 29.460 -0.050 0.000 1.325 534 W HN 0.355 nan 8.180 nan 0.000 0.496 535 C N 2.737 122.158 119.300 0.201 0.000 3.318 535 C HA 0.686 5.146 4.460 -0.000 0.000 0.322 535 C C -1.119 173.835 174.990 -0.059 0.000 1.398 535 C CA -0.827 58.157 59.018 -0.057 0.000 1.339 535 C CB 1.407 28.965 27.740 -0.304 0.000 1.668 535 C HN 0.526 nan 8.230 nan 0.000 0.462 536 L N 1.895 123.009 121.223 -0.182 0.000 2.408 536 L HA 0.895 5.235 4.340 -0.000 0.000 0.268 536 L C -0.459 176.392 176.870 -0.031 0.000 0.986 536 L CA -0.024 54.795 54.840 -0.034 0.000 0.820 536 L CB 1.624 43.724 42.059 0.068 0.000 1.303 536 L HN 0.912 nan 8.230 nan 0.000 0.411 537 A N 4.306 127.179 122.820 0.088 0.000 2.343 537 A HA 0.826 5.145 4.320 -0.000 0.000 0.316 537 A C -1.554 176.156 177.584 0.209 0.000 1.104 537 A CA -0.538 51.591 52.037 0.154 0.000 0.768 537 A CB 1.698 20.808 19.000 0.182 0.000 1.213 537 A HN 0.508 nan 8.150 nan 0.000 0.456 538 V N 3.344 123.394 119.914 0.227 0.000 2.409 538 V HA 0.285 4.404 4.120 -0.000 0.000 0.290 538 V C -0.264 175.963 176.094 0.222 0.000 1.017 538 V CA -0.571 61.875 62.300 0.244 0.000 0.841 538 V CB 1.451 33.461 31.823 0.312 0.000 1.003 538 V HN 0.662 nan 8.190 nan 0.000 0.426 539 V N 3.929 123.973 119.914 0.215 0.000 2.455 539 V HA 0.311 4.430 4.120 -0.000 0.000 0.273 539 V C -0.036 176.175 176.094 0.196 0.000 1.045 539 V CA 0.017 62.423 62.300 0.176 0.000 0.976 539 V CB 1.479 33.352 31.823 0.083 0.000 0.993 539 V HN 0.892 nan 8.190 nan 0.000 0.475 540 D N 4.126 124.655 120.400 0.215 0.000 2.438 540 D HA 0.310 4.950 4.640 -0.000 0.000 0.257 540 D C 0.620 177.035 176.300 0.192 0.000 1.148 540 D CA -0.495 53.632 54.000 0.211 0.000 0.902 540 D CB 0.742 41.641 40.800 0.166 0.000 1.062 540 D HN 0.311 nan 8.370 nan 0.000 0.518 541 F N 1.790 121.954 119.950 0.357 0.000 2.202 541 F HA -0.128 4.398 4.527 -0.000 0.000 0.301 541 F C 2.295 178.145 175.800 0.083 0.000 1.082 541 F CA 1.083 59.303 58.000 0.366 0.000 1.313 541 F CB 0.029 39.281 39.000 0.420 0.000 1.024 541 F HN 0.265 nan 8.300 nan 0.000 0.495 542 R N 0.167 120.816 120.500 0.249 0.000 2.075 542 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 542 R C 1.912 178.211 176.300 -0.002 0.000 1.126 542 R CA 1.219 57.387 56.100 0.113 0.000 0.963 542 R CB -0.373 29.995 30.300 0.113 0.000 0.858 542 R HN 0.217 nan 8.270 nan 0.000 0.435 543 K N 0.700 121.086 120.400 -0.025 0.000 2.418 543 K HA 0.036 4.356 4.320 -0.000 0.000 0.195 543 K C 0.109 176.543 176.600 -0.276 0.000 1.035 543 K CA 0.138 56.373 56.287 -0.087 0.000 1.003 543 K CB 0.239 32.736 32.500 -0.005 0.000 0.793 543 K HN 0.029 nan 8.250 nan 0.000 0.494 544 K N 1.564 121.639 120.400 -0.541 0.000 3.156 544 K HA -0.208 4.112 4.320 -0.000 0.000 0.266 544 K C -1.271 174.664 176.600 -1.107 0.000 0.966 544 K CA 0.863 56.285 56.287 -1.443 0.000 0.719 544 K CB -1.603 30.202 32.500 -1.157 0.000 1.333 544 K HN 0.509 nan 8.250 nan 0.000 0.468 545 N N -0.952 117.497 118.700 -0.419 0.000 2.405 545 N HA 0.499 5.239 4.740 -0.000 0.000 0.274 545 N C -0.863 174.866 175.510 0.365 0.000 1.170 545 N CA -0.937 52.210 53.050 0.162 0.000 0.848 545 N CB 1.090 39.643 38.487 0.109 0.000 1.629 545 N HN 0.010 nan 8.380 nan 0.000 0.481 546 I N 0.813 121.628 120.570 0.407 0.000 2.353 546 I HA 0.459 4.629 4.170 -0.000 0.000 0.293 546 I C -0.290 175.942 176.117 0.192 0.000 0.992 546 I CA -0.537 60.930 61.300 0.279 0.000 1.268 546 I CB 1.614 39.749 38.000 0.224 0.000 1.387 546 I HN 0.721 nan 8.210 nan 0.000 0.478 547 T N 2.582 117.183 114.554 0.078 0.000 2.879 547 T HA 0.365 4.715 4.350 -0.000 0.000 0.290 547 T C -0.888 173.614 174.700 -0.329 0.000 0.993 547 T CA -0.723 61.258 62.100 -0.198 0.000 0.975 547 T CB 1.196 69.862 68.868 -0.336 0.000 0.981 547 T HN 0.381 nan 8.240 nan 0.000 0.439 548 Y N 2.813 122.803 120.300 -0.516 0.000 2.334 548 Y HA 0.581 5.131 4.550 -0.000 0.000 0.328 548 Y C -1.532 173.978 175.900 -0.650 0.000 1.130 548 Y CA -1.230 56.623 58.100 -0.412 0.000 1.163 548 Y CB 1.016 39.326 38.460 -0.250 0.000 1.207 548 Y HN 0.706 nan 8.280 nan 0.000 0.471 549 Y N 4.684 124.486 120.300 -0.830 0.000 2.526 549 Y HA 0.230 4.780 4.550 -0.000 0.000 0.328 549 Y C -0.619 174.821 175.900 -0.766 0.000 0.995 549 Y CA -1.195 56.476 58.100 -0.715 0.000 1.304 549 Y CB 0.814 38.890 38.460 -0.639 0.000 1.096 549 Y HN 0.585 nan 8.280 nan 0.000 0.499 550 D N 0.780 120.928 120.400 -0.420 0.000 2.225 550 D HA 0.166 4.805 4.640 -0.000 0.000 0.248 550 D C 0.791 177.140 176.300 0.083 0.000 1.096 550 D CA -0.129 53.774 54.000 -0.162 0.000 0.863 550 D CB 1.585 42.371 40.800 -0.023 0.000 1.156 550 D HN 0.485 nan 8.370 nan 0.000 0.450 551 S N 2.694 118.513 115.700 0.199 0.000 2.522 551 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 551 S C 1.345 175.897 174.600 -0.080 0.000 0.986 551 S CA 0.395 58.681 58.200 0.143 0.000 0.929 551 S CB -0.131 62.994 63.200 -0.124 0.000 0.769 551 S HN 0.598 nan 8.310 nan 0.000 0.529 552 M N 1.111 120.723 119.600 0.019 0.000 2.673 552 M HA 0.403 4.883 4.480 -0.000 0.000 0.334 552 M C 1.147 177.474 176.300 0.044 0.000 1.211 552 M CA -0.030 55.277 55.300 0.012 0.000 0.962 552 M CB 0.445 33.084 32.600 0.065 0.000 1.343 552 M HN 0.302 nan 8.290 nan 0.000 0.511 553 G N 0.952 109.781 108.800 0.048 0.000 2.309 553 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.286 553 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.286 553 G C 0.379 175.307 174.900 0.047 0.000 1.002 553 G CA 0.253 45.379 45.100 0.043 0.000 0.786 553 G HN 0.697 nan 8.290 nan 0.000 0.511 554 G N -0.697 108.142 108.800 0.065 0.000 2.432 554 G HA2 0.559 4.519 3.960 -0.000 0.000 0.257 554 G HA3 0.559 4.519 3.960 -0.000 0.000 0.257 554 G C 0.284 175.234 174.900 0.084 0.000 1.238 554 G CA -0.701 44.434 45.100 0.058 0.000 0.838 554 G HN 0.584 nan 8.290 nan 0.000 0.547 555 I N 1.531 122.101 120.570 0.001 0.000 2.519 555 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 555 I C 0.417 176.365 176.117 -0.281 0.000 1.047 555 I CA -0.388 60.868 61.300 -0.073 0.000 1.381 555 I CB 1.210 39.172 38.000 -0.063 0.000 1.417 555 I HN 0.364 nan 8.210 nan 0.000 0.540 556 N N 4.328 122.672 118.700 -0.594 0.000 2.711 556 N HA 0.085 4.824 4.740 -0.000 0.000 0.263 556 N C 0.474 175.687 175.510 -0.495 0.000 1.667 556 N CA -0.319 52.268 53.050 -0.772 0.000 0.785 556 N CB 0.233 37.844 38.487 -1.460 0.000 1.231 556 N HN 0.754 nan 8.380 nan 0.000 0.503 557 N N -0.258 118.299 118.700 -0.238 0.000 2.132 557 N HA -0.229 4.510 4.740 -0.000 0.000 0.191 557 N C 1.186 176.646 175.510 -0.083 0.000 1.015 557 N CA 0.886 53.872 53.050 -0.107 0.000 0.864 557 N CB 0.086 38.543 38.487 -0.049 0.000 1.006 557 N HN 0.417 nan 8.380 nan 0.000 0.430 558 E N 0.979 121.116 120.200 -0.105 0.000 2.072 558 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 558 E C 2.140 178.735 176.600 -0.008 0.000 0.985 558 E CA 0.906 57.277 56.400 -0.050 0.000 0.801 558 E CB -0.165 29.507 29.700 -0.046 0.000 0.750 558 E HN 0.514 nan 8.360 nan 0.000 0.452 559 A N 1.009 123.813 122.820 -0.027 0.000 1.884 559 A HA -0.290 4.029 4.320 -0.000 0.000 0.219 559 A C 2.568 180.243 177.584 0.151 0.000 1.197 559 A CA 1.947 54.067 52.037 0.138 0.000 0.637 559 A CB -1.249 17.752 19.000 0.002 0.000 0.827 559 A HN 0.551 nan 8.150 nan 0.000 0.450 560 C N -1.221 118.125 119.300 0.077 0.000 2.413 560 C HA -0.116 4.343 4.460 -0.000 0.000 0.276 560 C C 2.768 177.797 174.990 0.066 0.000 1.236 560 C CA 1.038 60.112 59.018 0.092 0.000 1.735 560 C CB -1.500 26.294 27.740 0.090 0.000 2.031 560 C HN 0.600 nan 8.230 nan 0.000 0.474 561 R N 0.692 121.217 120.500 0.041 0.000 2.103 561 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 561 R C 1.953 178.257 176.300 0.007 0.000 1.142 561 R CA 1.715 57.827 56.100 0.020 0.000 0.960 561 R CB -0.482 29.822 30.300 0.007 0.000 0.858 561 R HN 0.607 nan 8.270 nan 0.000 0.439 562 I N 0.579 121.156 120.570 0.011 0.000 2.252 562 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 562 I C 2.279 178.398 176.117 0.002 0.000 1.102 562 I CA 1.234 62.517 61.300 -0.029 0.000 1.385 562 I CB -0.345 37.597 38.000 -0.096 0.000 1.064 562 I HN 0.110 nan 8.210 nan 0.000 0.414 563 L N 0.014 121.274 121.223 0.062 0.000 2.027 563 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 563 L C 2.614 179.512 176.870 0.046 0.000 1.074 563 L CA 0.971 55.879 54.840 0.114 0.000 0.745 563 L CB -0.542 41.609 42.059 0.153 0.000 0.898 563 L HN 0.249 nan 8.230 nan 0.000 0.433 564 L N -0.065 121.137 121.223 -0.035 0.000 2.079 564 L HA -0.259 4.080 4.340 -0.000 0.000 0.210 564 L C 2.557 179.339 176.870 -0.146 0.000 1.081 564 L CA 1.683 56.432 54.840 -0.151 0.000 0.752 564 L CB -0.463 41.545 42.059 -0.085 0.000 0.896 564 L HN 0.229 nan 8.230 nan 0.000 0.433 565 Q N -1.812 117.951 119.800 -0.062 0.000 2.079 565 Q HA -0.258 4.082 4.340 -0.000 0.000 0.200 565 Q C 2.083 178.044 176.000 -0.065 0.000 0.974 565 Q CA 1.935 57.700 55.803 -0.063 0.000 0.840 565 Q CB -0.593 28.122 28.738 -0.039 0.000 0.898 565 Q HN 0.643 nan 8.270 nan 0.000 0.430 566 Y N 0.420 120.652 120.300 -0.113 0.000 2.053 566 Y HA -0.269 4.281 4.550 -0.000 0.000 0.277 566 Y C 1.678 177.517 175.900 -0.101 0.000 1.159 566 Y CA 1.970 60.040 58.100 -0.050 0.000 1.125 566 Y CB -0.604 37.883 38.460 0.045 0.000 0.969 566 Y HN 0.140 nan 8.280 nan 0.000 0.492 567 L N 0.258 121.271 121.223 -0.350 0.000 1.997 567 L HA -0.347 3.993 4.340 -0.000 0.000 0.216 567 L C 2.641 179.232 176.870 -0.465 0.000 1.074 567 L CA 2.149 56.669 54.840 -0.533 0.000 0.763 567 L CB -0.790 40.749 42.059 -0.866 0.000 0.890 567 L HN 0.221 nan 8.230 nan 0.000 0.434 568 K N -0.302 119.874 120.400 -0.375 0.000 2.034 568 K HA -0.284 4.035 4.320 -0.000 0.000 0.214 568 K C 2.216 178.685 176.600 -0.219 0.000 1.051 568 K CA 2.083 58.260 56.287 -0.184 0.000 0.931 568 K CB -0.140 32.291 32.500 -0.116 0.000 0.715 568 K HN 0.298 nan 8.250 nan 0.000 0.446 569 Q N 0.322 119.899 119.800 -0.372 0.000 2.016 569 Q HA -0.200 4.140 4.340 -0.000 0.000 0.200 569 Q C 2.004 177.657 176.000 -0.578 0.000 0.978 569 Q CA 1.766 57.202 55.803 -0.613 0.000 0.833 569 Q CB -0.129 27.912 28.738 -1.161 0.000 0.895 569 Q HN 0.221 nan 8.270 nan 0.000 0.427 570 E N 0.097 119.967 120.200 -0.550 0.000 2.065 570 E HA -0.256 4.094 4.350 -0.000 0.000 0.201 570 E C 1.988 178.620 176.600 0.053 0.000 1.016 570 E CA 1.718 58.002 56.400 -0.193 0.000 0.818 570 E CB -0.548 28.887 29.700 -0.441 0.000 0.749 570 E HN 0.213 nan 8.360 nan 0.000 0.453 571 S N -0.901 114.877 115.700 0.130 0.000 2.380 571 S HA -0.195 4.274 4.470 -0.000 0.000 0.229 571 S C 1.912 176.555 174.600 0.072 0.000 1.043 571 S CA 1.701 60.002 58.200 0.169 0.000 1.038 571 S CB -0.433 62.811 63.200 0.073 0.000 0.872 571 S HN 0.395 nan 8.310 nan 0.000 0.456 572 I N 0.808 121.378 120.570 0.000 0.000 2.353 572 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 572 I C 2.237 178.369 176.117 0.026 0.000 1.119 572 I CA 1.420 62.717 61.300 -0.006 0.000 1.417 572 I CB -0.335 37.636 38.000 -0.048 0.000 1.078 572 I HN 0.284 nan 8.210 nan 0.000 0.421 573 D N 0.495 120.918 120.400 0.039 0.000 2.277 573 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 573 D C 2.030 178.404 176.300 0.124 0.000 0.962 573 D CA 1.086 55.151 54.000 0.107 0.000 0.865 573 D CB 0.338 41.269 40.800 0.219 0.000 0.939 573 D HN 0.104 nan 8.370 nan 0.000 0.510 574 K N -0.429 120.052 120.400 0.134 0.000 2.312 574 K HA 0.159 4.479 4.320 -0.000 0.000 0.206 574 K C 1.599 178.273 176.600 0.124 0.000 1.121 574 K CA 0.219 56.589 56.287 0.138 0.000 0.923 574 K CB 0.055 32.655 32.500 0.166 0.000 1.162 574 K HN -0.059 nan 8.250 nan 0.000 0.478 575 K N 1.172 121.657 120.400 0.142 0.000 2.393 575 K HA 0.141 4.461 4.320 -0.000 0.000 0.193 575 K C -0.079 176.549 176.600 0.046 0.000 1.026 575 K CA -0.000 56.342 56.287 0.092 0.000 1.064 575 K CB 0.354 32.896 32.500 0.070 0.000 0.833 575 K HN 0.100 nan 8.250 nan 0.000 0.521 576 R N 0.812 121.340 120.500 0.047 0.000 3.641 576 R HA -0.194 4.146 4.340 -0.000 0.000 0.286 576 R C -0.187 176.120 176.300 0.011 0.000 1.153 576 R CA 1.035 57.152 56.100 0.028 0.000 0.775 576 R CB -2.608 27.709 30.300 0.028 0.000 1.215 576 R HN 0.545 nan 8.270 nan 0.000 0.474 577 K N -0.955 119.447 120.400 0.004 0.000 2.533 577 K HA 0.470 4.790 4.320 -0.000 0.000 0.272 577 K C -0.285 176.310 176.600 -0.008 0.000 0.985 577 K CA -1.182 55.099 56.287 -0.010 0.000 0.876 577 K CB 1.870 34.355 32.500 -0.024 0.000 1.452 577 K HN 0.071 nan 8.250 nan 0.000 0.439 578 E N 1.091 121.286 120.200 -0.009 0.000 2.374 578 E HA 0.181 4.530 4.350 -0.000 0.000 0.260 578 E C -1.097 175.521 176.600 0.031 0.000 1.101 578 E CA -0.810 55.596 56.400 0.011 0.000 0.907 578 E CB 0.590 30.291 29.700 0.002 0.000 1.014 578 E HN 0.439 nan 8.360 nan 0.000 0.427 579 F N 1.545 121.433 119.950 -0.103 0.000 2.375 579 F HA 0.166 4.693 4.527 -0.000 0.000 0.333 579 F C 0.148 175.908 175.800 -0.066 0.000 1.104 579 F CA -0.773 57.156 58.000 -0.119 0.000 1.149 579 F CB 1.214 40.132 39.000 -0.136 0.000 1.190 579 F HN 0.482 nan 8.300 nan 0.000 0.533 580 D N 3.876 123.729 120.400 -0.912 0.000 2.517 580 D HA 0.054 4.694 4.640 -0.000 0.000 0.220 580 D C 1.129 177.109 176.300 -0.534 0.000 1.158 580 D CA 0.276 53.940 54.000 -0.560 0.000 0.992 580 D CB 0.757 41.337 40.800 -0.366 0.000 1.058 580 D HN 0.708 nan 8.370 nan 0.000 0.516 581 T N 2.343 116.780 114.554 -0.196 0.000 2.760 581 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 581 T C 0.957 175.776 174.700 0.198 0.000 1.047 581 T CA 0.805 62.938 62.100 0.055 0.000 1.139 581 T CB -0.298 68.620 68.868 0.083 0.000 0.855 581 T HN 0.441 nan 8.240 nan 0.000 0.471 582 N N -0.038 118.725 118.700 0.105 0.000 2.357 582 N HA 0.241 4.980 4.740 -0.000 0.000 0.257 582 N C 1.123 176.721 175.510 0.145 0.000 1.250 582 N CA 1.285 54.395 53.050 0.100 0.000 0.862 582 N CB 0.051 38.555 38.487 0.028 0.000 1.066 582 N HN 0.296 nan 8.380 nan 0.000 0.468 583 G N 1.763 110.620 108.800 0.095 0.000 2.234 583 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 583 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 583 G C -0.252 174.649 174.900 0.000 0.000 0.987 583 G CA 0.013 45.120 45.100 0.012 0.000 0.625 583 G HN 0.589 nan 8.290 nan 0.000 0.532 584 W N 1.908 123.227 121.300 0.032 0.000 2.266 584 W HA 0.591 5.251 4.660 -0.000 0.000 0.317 584 W C 0.793 177.339 176.519 0.046 0.000 1.310 584 W CA 0.043 57.426 57.345 0.064 0.000 1.207 584 W CB 0.694 30.231 29.460 0.129 0.000 1.199 584 W HN 0.252 nan 8.180 nan 0.000 0.544 585 Q N 3.731 123.670 119.800 0.232 0.000 2.235 585 Q HA 0.651 4.991 4.340 -0.000 0.000 0.256 585 Q C -1.336 174.817 176.000 0.254 0.000 0.951 585 Q CA -0.604 55.289 55.803 0.151 0.000 0.890 585 Q CB 1.148 29.888 28.738 0.004 0.000 1.279 585 Q HN 0.563 nan 8.270 nan 0.000 0.444 586 L N 4.996 126.345 121.223 0.210 0.000 2.409 586 L HA 0.689 5.028 4.340 -0.000 0.000 0.272 586 L C -0.825 176.246 176.870 0.336 0.000 0.980 586 L CA -0.869 54.125 54.840 0.256 0.000 0.826 586 L CB 1.374 43.540 42.059 0.178 0.000 1.268 586 L HN 0.728 nan 8.230 nan 0.000 0.407 587 F N 0.315 120.277 119.950 0.019 0.000 2.708 587 F HA 0.597 5.124 4.527 -0.000 0.000 0.309 587 F C -0.568 175.207 175.800 -0.042 0.000 1.120 587 F CA -0.919 57.074 58.000 -0.013 0.000 0.978 587 F CB 1.297 40.289 39.000 -0.013 0.000 1.283 587 F HN 0.449 nan 8.300 nan 0.000 0.439 588 S N 1.679 117.262 115.700 -0.195 0.000 2.617 588 S HA 0.486 4.956 4.470 -0.000 0.000 0.269 588 S C -0.613 173.644 174.600 -0.572 0.000 1.292 588 S CA -0.820 57.205 58.200 -0.293 0.000 1.010 588 S CB 1.594 64.778 63.200 -0.027 0.000 0.944 588 S HN 0.722 nan 8.310 nan 0.000 0.536 589 K N 1.120 121.205 120.400 -0.525 0.000 2.205 589 K HA 0.326 4.645 4.320 -0.000 0.000 0.279 589 K C 0.191 176.687 176.600 -0.173 0.000 1.027 589 K CA -0.445 55.571 56.287 -0.451 0.000 0.932 589 K CB 0.596 32.848 32.500 -0.413 0.000 1.032 589 K HN 0.419 nan 8.250 nan 0.000 0.466 590 K N 0.687 121.037 120.400 -0.085 0.000 2.285 590 K HA -0.027 4.293 4.320 -0.000 0.000 0.255 590 K C 1.061 177.666 176.600 0.009 0.000 1.000 590 K CA 0.586 56.869 56.287 -0.006 0.000 0.887 590 K CB 0.572 33.093 32.500 0.035 0.000 0.997 590 K HN 0.865 nan 8.250 nan 0.000 0.510 591 S N 0.518 116.232 115.700 0.024 0.000 2.399 591 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 591 S C 1.283 175.911 174.600 0.046 0.000 1.022 591 S CA 0.961 59.181 58.200 0.035 0.000 0.983 591 S CB -0.032 63.186 63.200 0.031 0.000 0.803 591 S HN 0.645 nan 8.310 nan 0.000 0.480 592 Q N 0.488 120.314 119.800 0.044 0.000 2.217 592 Q HA 0.314 4.654 4.340 -0.000 0.000 0.217 592 Q C 1.170 177.201 176.000 0.051 0.000 0.844 592 Q CA 0.107 55.939 55.803 0.049 0.000 0.957 592 Q CB -0.251 28.512 28.738 0.042 0.000 1.127 592 Q HN 0.610 nan 8.270 nan 0.000 0.503 593 E N 1.438 121.666 120.200 0.047 0.000 2.077 593 E HA -0.039 4.310 4.350 -0.000 0.000 0.193 593 E C 1.161 177.794 176.600 0.054 0.000 0.989 593 E CA 1.445 57.875 56.400 0.049 0.000 0.800 593 E CB 0.108 29.830 29.700 0.036 0.000 0.746 593 E HN 0.558 nan 8.360 nan 0.000 0.452 594 I N -2.730 117.881 120.570 0.068 0.000 3.436 594 I HA 0.478 4.648 4.170 -0.000 0.000 0.300 594 I C -2.521 173.691 176.117 0.158 0.000 1.131 594 I CA -2.787 58.573 61.300 0.100 0.000 1.001 594 I CB 1.158 39.218 38.000 0.098 0.000 1.305 594 I HN -0.300 nan 8.210 nan 0.000 0.494 595 P HA 0.259 nan 4.420 nan 0.000 0.279 595 P C -1.503 176.072 177.300 0.458 0.000 1.252 595 P CA -0.228 63.038 63.100 0.276 0.000 0.811 595 P CB 1.045 32.833 31.700 0.146 0.000 1.035 596 Q N 0.662 120.643 119.800 0.301 0.000 2.306 596 Q HA 0.244 4.583 4.340 -0.000 0.000 0.265 596 Q C -0.008 175.950 176.000 -0.071 0.000 1.022 596 Q CA -0.586 55.260 55.803 0.071 0.000 0.853 596 Q CB 2.264 31.023 28.738 0.035 0.000 1.327 596 Q HN 0.509 nan 8.270 nan 0.000 0.449 597 Q N 0.672 120.135 119.800 -0.560 0.000 2.256 597 Q HA 0.320 4.660 4.340 -0.000 0.000 0.254 597 Q C 0.086 175.980 176.000 -0.177 0.000 0.916 597 Q CA -0.434 55.048 55.803 -0.535 0.000 0.932 597 Q CB 0.885 29.091 28.738 -0.888 0.000 1.207 597 Q HN 0.375 nan 8.270 nan 0.000 0.426 598 M N 1.261 120.833 119.600 -0.047 0.000 2.428 598 M HA 0.114 4.593 4.480 -0.000 0.000 0.239 598 M C -0.167 176.125 176.300 -0.013 0.000 1.121 598 M CA 0.077 55.368 55.300 -0.015 0.000 1.019 598 M CB -1.323 31.289 32.600 0.022 0.000 1.485 598 M HN 0.787 nan 8.290 nan 0.000 0.484 599 N N -0.042 118.644 118.700 -0.024 0.000 2.879 599 N HA 0.412 5.152 4.740 -0.000 0.000 0.329 599 N C 0.925 176.412 175.510 -0.037 0.000 1.337 599 N CA 0.022 53.069 53.050 -0.006 0.000 0.844 599 N CB 0.106 38.610 38.487 0.028 0.000 1.236 599 N HN -0.023 nan 8.380 nan 0.000 0.601 600 G N -1.574 107.228 108.800 0.003 0.000 2.887 600 G HA2 0.055 4.015 3.960 -0.000 0.000 0.211 600 G HA3 0.055 4.015 3.960 -0.000 0.000 0.211 600 G C 0.359 175.185 174.900 -0.122 0.000 1.152 600 G CA -0.001 45.088 45.100 -0.019 0.000 0.769 600 G HN 0.538 nan 8.290 nan 0.000 0.541 601 S N 0.492 116.156 115.700 -0.060 0.000 2.540 601 S HA 0.108 4.578 4.470 -0.000 0.000 0.222 601 S C 0.665 175.197 174.600 -0.114 0.000 1.008 601 S CA -0.189 57.929 58.200 -0.137 0.000 0.939 601 S CB 0.428 63.726 63.200 0.163 0.000 0.865 601 S HN 0.140 nan 8.310 nan 0.000 0.499 602 D N 1.658 122.017 120.400 -0.069 0.000 2.370 602 D HA 0.183 4.822 4.640 -0.000 0.000 0.230 602 D C 1.270 177.580 176.300 0.017 0.000 1.143 602 D CA -0.037 53.975 54.000 0.021 0.000 0.834 602 D CB -0.393 40.491 40.800 0.139 0.000 0.944 602 D HN 0.374 nan 8.370 nan 0.000 0.504 603 C N -0.141 119.123 119.300 -0.060 0.000 2.491 603 C HA -0.035 4.425 4.460 -0.000 0.000 0.283 603 C C 2.849 177.884 174.990 0.075 0.000 1.238 603 C CA 0.793 59.831 59.018 0.034 0.000 1.735 603 C CB -1.229 26.566 27.740 0.092 0.000 2.080 603 C HN 0.391 nan 8.230 nan 0.000 0.463 604 G N -0.053 108.752 108.800 0.007 0.000 2.499 604 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.221 604 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.221 604 G C 1.481 176.207 174.900 -0.288 0.000 1.109 604 G CA 1.403 46.290 45.100 -0.355 0.000 0.749 604 G HN 0.428 nan 8.290 nan 0.000 0.568 605 M N -0.636 118.874 119.600 -0.150 0.000 2.160 605 M HA 0.295 4.775 4.480 -0.000 0.000 0.264 605 M C 2.033 178.193 176.300 -0.233 0.000 1.073 605 M CA 0.618 55.807 55.300 -0.186 0.000 1.142 605 M CB -0.588 31.982 32.600 -0.051 0.000 1.358 605 M HN 0.169 nan 8.290 nan 0.000 0.422 606 F N 0.081 119.837 119.950 -0.322 0.000 2.046 606 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 606 F C 2.437 177.924 175.800 -0.523 0.000 1.123 606 F CA 1.707 59.392 58.000 -0.525 0.000 1.199 606 F CB -1.441 37.247 39.000 -0.520 0.000 0.972 606 F HN 0.216 nan 8.300 nan 0.000 0.474 607 A N -0.788 122.049 122.820 0.029 0.000 1.915 607 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 607 A C 2.419 179.967 177.584 -0.059 0.000 1.198 607 A CA 2.285 54.395 52.037 0.121 0.000 0.647 607 A CB -1.613 17.419 19.000 0.053 0.000 0.825 607 A HN 0.542 nan 8.150 nan 0.000 0.456 608 C N -1.246 117.882 119.300 -0.287 0.000 2.462 608 C HA -0.009 4.451 4.460 -0.000 0.000 0.278 608 C C 2.761 177.488 174.990 -0.439 0.000 1.253 608 C CA 1.233 59.983 59.018 -0.447 0.000 1.713 608 C CB -0.724 26.496 27.740 -0.866 0.000 2.049 608 C HN 0.528 nan 8.230 nan 0.000 0.477 609 K N 0.032 120.032 120.400 -0.668 0.000 2.147 609 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 609 K C 1.624 177.975 176.600 -0.415 0.000 1.049 609 K CA 1.362 57.108 56.287 -0.902 0.000 0.936 609 K CB -0.760 30.658 32.500 -1.802 0.000 0.722 609 K HN 0.700 nan 8.250 nan 0.000 0.446 610 Y N 0.891 121.139 120.300 -0.086 0.000 2.040 610 Y HA -0.358 4.192 4.550 -0.000 0.000 0.275 610 Y C 2.470 178.310 175.900 -0.101 0.000 1.171 610 Y CA 1.121 59.254 58.100 0.054 0.000 1.123 610 Y CB -0.191 38.205 38.460 -0.108 0.000 0.963 610 Y HN 0.134 nan 8.280 nan 0.000 0.493 611 A N -0.224 122.631 122.820 0.058 0.000 1.877 611 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 611 A C 1.929 179.530 177.584 0.029 0.000 1.186 611 A CA 1.836 53.882 52.037 0.015 0.000 0.620 611 A CB -0.876 18.143 19.000 0.031 0.000 0.822 611 A HN 0.512 nan 8.150 nan 0.000 0.443 612 D N -0.130 120.292 120.400 0.036 0.000 2.137 612 D HA -0.208 4.432 4.640 -0.000 0.000 0.189 612 D C 2.029 178.344 176.300 0.025 0.000 0.998 612 D CA 1.809 55.823 54.000 0.023 0.000 0.839 612 D CB -0.845 39.951 40.800 -0.006 0.000 0.962 612 D HN 0.343 nan 8.370 nan 0.000 0.446 613 C N 0.106 119.440 119.300 0.056 0.000 2.376 613 C HA -0.189 4.271 4.460 -0.000 0.000 0.275 613 C C 3.019 178.063 174.990 0.089 0.000 1.200 613 C CA 0.857 59.956 59.018 0.135 0.000 1.756 613 C CB -1.335 26.592 27.740 0.313 0.000 2.050 613 C HN 0.418 nan 8.230 nan 0.000 0.460 614 I N 0.741 121.344 120.570 0.056 0.000 2.076 614 I HA -0.247 3.923 4.170 -0.000 0.000 0.237 614 I C 2.648 178.794 176.117 0.048 0.000 1.059 614 I CA 2.426 63.748 61.300 0.036 0.000 1.317 614 I CB -0.997 37.003 38.000 -0.001 0.000 1.037 614 I HN 0.475 nan 8.210 nan 0.000 0.398 615 T N -1.319 113.258 114.554 0.038 0.000 2.869 615 T HA -0.234 4.116 4.350 -0.000 0.000 0.270 615 T C 1.570 176.290 174.700 0.032 0.000 1.082 615 T CA 1.219 63.339 62.100 0.033 0.000 1.123 615 T CB -0.414 68.459 68.868 0.008 0.000 0.856 615 T HN 0.314 nan 8.240 nan 0.000 0.499 616 K N 0.508 120.930 120.400 0.037 0.000 2.437 616 K HA 0.061 4.381 4.320 -0.000 0.000 0.198 616 K C 0.382 177.012 176.600 0.049 0.000 1.024 616 K CA 0.142 56.454 56.287 0.041 0.000 1.148 616 K CB 0.125 32.653 32.500 0.047 0.000 0.860 616 K HN 0.147 nan 8.250 nan 0.000 0.515 617 D N 0.497 120.929 120.400 0.053 0.000 3.041 617 D HA -0.209 4.431 4.640 -0.000 0.000 0.214 617 D C -0.148 176.188 176.300 0.059 0.000 1.153 617 D CA 1.189 55.223 54.000 0.057 0.000 0.972 617 D CB -0.361 40.470 40.800 0.051 0.000 1.126 617 D HN 0.112 nan 8.370 nan 0.000 0.400 618 R N 1.028 121.567 120.500 0.065 0.000 2.585 618 R HA 0.156 4.496 4.340 -0.000 0.000 0.275 618 R C -1.909 174.440 176.300 0.081 0.000 1.018 618 R CA -0.570 55.576 56.100 0.077 0.000 1.072 618 R CB 0.152 30.512 30.300 0.100 0.000 0.953 618 R HN 0.141 nan 8.270 nan 0.000 0.419 619 P HA 0.069 nan 4.420 nan 0.000 0.274 619 P C -0.311 177.033 177.300 0.074 0.000 1.231 619 P CA -0.413 62.726 63.100 0.065 0.000 0.790 619 P CB 0.594 32.326 31.700 0.054 0.000 0.951 620 I N 2.514 123.102 120.570 0.030 0.000 2.752 620 I HA -0.094 4.075 4.170 -0.000 0.000 0.289 620 I C 1.561 177.648 176.117 -0.051 0.000 1.197 620 I CA 1.117 62.379 61.300 -0.064 0.000 1.432 620 I CB -0.567 37.320 38.000 -0.187 0.000 1.359 620 I HN 0.379 nan 8.210 nan 0.000 0.571 621 N N 4.450 123.159 118.700 0.016 0.000 2.606 621 N HA 0.150 4.889 4.740 -0.000 0.000 0.208 621 N C -0.333 175.307 175.510 0.216 0.000 1.046 621 N CA -0.192 52.971 53.050 0.188 0.000 0.891 621 N CB 0.022 38.755 38.487 0.410 0.000 1.344 621 N HN 0.488 nan 8.380 nan 0.000 0.437 622 F N 1.766 121.896 119.950 0.300 0.000 2.429 622 F HA 0.491 5.017 4.527 -0.000 0.000 0.348 622 F C 0.792 176.621 175.800 0.047 0.000 1.109 622 F CA -0.832 57.397 58.000 0.381 0.000 1.232 622 F CB 0.334 39.572 39.000 0.396 0.000 1.157 622 F HN -0.124 nan 8.300 nan 0.000 0.564 623 T N -0.740 113.831 114.554 0.028 0.000 2.735 623 T HA 0.266 4.616 4.350 -0.000 0.000 0.262 623 T C 0.778 175.459 174.700 -0.031 0.000 0.955 623 T CA -0.184 61.876 62.100 -0.066 0.000 1.022 623 T CB 1.016 69.833 68.868 -0.085 0.000 1.455 623 T HN 0.670 nan 8.240 nan 0.000 0.583 624 Q N 0.181 120.039 119.800 0.096 0.000 2.050 624 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 624 Q C 2.378 178.377 176.000 -0.002 0.000 0.980 624 Q CA 1.912 57.802 55.803 0.145 0.000 0.840 624 Q CB -0.754 28.076 28.738 0.154 0.000 0.898 624 Q HN 0.607 nan 8.270 nan 0.000 0.424 625 Q N -0.299 119.429 119.800 -0.121 0.000 2.146 625 Q HA -0.257 4.083 4.340 -0.000 0.000 0.217 625 Q C 1.776 177.698 176.000 -0.130 0.000 1.023 625 Q CA 2.155 57.845 55.803 -0.189 0.000 0.903 625 Q CB -0.791 27.717 28.738 -0.385 0.000 0.990 625 Q HN 0.685 nan 8.270 nan 0.000 0.413 626 H N -1.371 117.667 119.070 -0.054 0.000 2.539 626 H HA 0.142 4.697 4.556 -0.000 0.000 0.267 626 H C 1.873 177.053 175.328 -0.247 0.000 0.982 626 H CA 0.193 56.085 56.048 -0.260 0.000 1.146 626 H CB 0.054 29.523 29.762 -0.488 0.000 1.382 626 H HN 0.170 nan 8.280 nan 0.000 0.577 627 M N 1.082 120.704 119.600 0.037 0.000 2.099 627 M HA -0.046 4.434 4.480 -0.000 0.000 0.262 627 M C -0.569 175.757 176.300 0.044 0.000 1.067 627 M CA 0.932 56.279 55.300 0.078 0.000 1.124 627 M CB -1.686 30.988 32.600 0.123 0.000 1.353 627 M HN 0.163 nan 8.290 nan 0.000 0.410 628 P HA -0.225 nan 4.420 nan 0.000 0.215 628 P C 1.638 178.959 177.300 0.035 0.000 1.157 628 P CA 1.637 64.763 63.100 0.043 0.000 0.874 628 P CB -0.544 31.187 31.700 0.052 0.000 0.790 629 Y N 0.220 120.448 120.300 -0.120 0.000 2.145 629 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 629 Y C 2.184 178.001 175.900 -0.139 0.000 1.145 629 Y CA 1.474 59.463 58.100 -0.185 0.000 1.148 629 Y CB -1.319 36.934 38.460 -0.346 0.000 0.981 629 Y HN -0.273 nan 8.280 nan 0.000 0.507 630 F N 0.820 120.486 119.950 -0.474 0.000 2.216 630 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 630 F C 2.488 178.062 175.800 -0.377 0.000 1.085 630 F CA 1.334 58.975 58.000 -0.599 0.000 1.326 630 F CB -0.787 37.928 39.000 -0.475 0.000 1.027 630 F HN 0.047 nan 8.300 nan 0.000 0.497 631 R N 0.374 120.850 120.500 -0.039 0.000 2.070 631 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 631 R C 2.202 178.515 176.300 0.021 0.000 1.138 631 R CA 1.614 57.712 56.100 -0.005 0.000 0.936 631 R CB -0.354 29.964 30.300 0.030 0.000 0.839 631 R HN 0.220 nan 8.270 nan 0.000 0.429 632 K N 0.204 120.610 120.400 0.010 0.000 1.987 632 K HA -0.226 4.094 4.320 -0.000 0.000 0.216 632 K C 2.232 178.823 176.600 -0.016 0.000 1.051 632 K CA 1.609 57.914 56.287 0.031 0.000 0.942 632 K CB -0.300 32.221 32.500 0.036 0.000 0.722 632 K HN 0.092 nan 8.250 nan 0.000 0.444 633 R N 0.939 121.340 120.500 -0.166 0.000 2.117 633 R HA -0.153 4.187 4.340 -0.000 0.000 0.243 633 R C 2.393 178.712 176.300 0.031 0.000 1.143 633 R CA 1.658 57.673 56.100 -0.142 0.000 0.968 633 R CB -0.181 29.866 30.300 -0.422 0.000 0.863 633 R HN 0.262 nan 8.270 nan 0.000 0.444 634 M N 0.177 119.783 119.600 0.009 0.000 2.080 634 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 634 M C 1.936 178.316 176.300 0.132 0.000 1.068 634 M CA 1.725 57.079 55.300 0.091 0.000 1.109 634 M CB -0.025 32.572 32.600 -0.006 0.000 1.342 634 M HN 0.078 nan 8.290 nan 0.000 0.405 635 V N -0.149 119.815 119.914 0.082 0.000 2.222 635 V HA -0.383 3.737 4.120 -0.000 0.000 0.252 635 V C 1.878 178.027 176.094 0.091 0.000 1.060 635 V CA 2.820 65.139 62.300 0.032 0.000 1.027 635 V CB -1.301 30.481 31.823 -0.067 0.000 0.644 635 V HN 0.817 nan 8.190 nan 0.000 0.448 636 W N 0.800 122.096 121.300 -0.006 0.000 2.302 636 W HA -0.254 4.406 4.660 -0.000 0.000 0.320 636 W C 2.629 179.239 176.519 0.152 0.000 1.241 636 W CA 2.435 59.837 57.345 0.096 0.000 1.264 636 W CB -0.242 29.249 29.460 0.051 0.000 1.154 636 W HN 0.314 nan 8.180 nan 0.000 0.483 637 E N -0.356 120.185 120.200 0.569 0.000 2.097 637 E HA -0.304 4.046 4.350 -0.000 0.000 0.196 637 E C 2.001 178.762 176.600 0.268 0.000 1.000 637 E CA 1.863 58.535 56.400 0.455 0.000 0.804 637 E CB -0.467 29.424 29.700 0.318 0.000 0.740 637 E HN 0.319 nan 8.360 nan 0.000 0.454 638 I N 0.679 121.356 120.570 0.178 0.000 2.090 638 I HA -0.261 3.909 4.170 -0.000 0.000 0.236 638 I C 2.504 178.584 176.117 -0.063 0.000 1.064 638 I CA 1.292 62.639 61.300 0.078 0.000 1.324 638 I CB -1.184 36.733 38.000 -0.137 0.000 1.044 638 I HN 0.121 nan 8.210 nan 0.000 0.399 639 L N 0.143 121.233 121.223 -0.221 0.000 2.012 639 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 639 L C 2.640 179.261 176.870 -0.416 0.000 1.073 639 L CA 1.828 56.442 54.840 -0.376 0.000 0.748 639 L CB -1.205 40.546 42.059 -0.513 0.000 0.891 639 L HN 0.257 nan 8.230 nan 0.000 0.431 640 H N -1.220 117.599 119.070 -0.419 0.000 2.495 640 H HA 0.107 4.663 4.556 -0.000 0.000 0.287 640 H C 0.409 175.640 175.328 -0.161 0.000 1.033 640 H CA 0.145 55.923 56.048 -0.448 0.000 1.307 640 H CB 0.167 29.300 29.762 -1.048 0.000 1.401 640 H HN 0.023 nan 8.280 nan 0.000 0.555 641 R N 0.653 121.205 120.500 0.087 0.000 3.076 641 R HA -0.166 4.174 4.340 -0.000 0.000 0.261 641 R C -1.359 175.028 176.300 0.146 0.000 0.930 641 R CA 0.456 56.653 56.100 0.162 0.000 0.649 641 R CB -1.277 29.062 30.300 0.066 0.000 1.350 641 R HN 0.465 nan 8.270 nan 0.000 0.453 642 K N 1.643 122.169 120.400 0.211 0.000 2.579 642 K HA 0.380 4.700 4.320 -0.000 0.000 0.257 642 K C -1.301 175.434 176.600 0.226 0.000 0.950 642 K CA -0.636 55.783 56.287 0.219 0.000 0.862 642 K CB 1.023 33.706 32.500 0.305 0.000 1.317 642 K HN 0.150 nan 8.250 nan 0.000 0.436 643 L N 4.481 125.765 121.223 0.103 0.000 2.360 643 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 643 L C -0.309 176.593 176.870 0.052 0.000 1.057 643 L CA -1.169 53.702 54.840 0.051 0.000 0.803 643 L CB 0.798 42.824 42.059 -0.055 0.000 1.207 643 L HN 0.529 nan 8.230 nan 0.000 0.445 644 L N 0.000 121.250 121.223 0.046 0.000 2.949 644 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 644 L CA 0.000 54.859 54.840 0.033 0.000 0.813 644 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 644 L HN 0.000 nan 8.230 nan 0.000 0.502