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 1u1w_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMHNYVIIDA FASVPLEGNP VAVFFDADDL PPAQMQRIAR EMNLSESTFV DATA SEQUENCE LKPRNGGDAL IRIFTPVNEL PFAGHPLLGT AIALGAHTDN HRLYLETQMG DATA SEQUENCE TIAFELERQN GSVIAASMDQ PIPTWTALGR DAELLKALGI SDSTFPIEIY DATA SEQUENCE HNGPRHVFVG LPSIDALSAL HPDHRALSNF HDMAINCFAG AGRRWRSRMF DATA SEQUENCE SPAYGVVEDA ATGSAAGPLA IHLARHGQIE FGQPVEILQG VEIGRPSLMF DATA SEQUENCE AKAEGRAEQL TRVEVSGNGV TFGRGTIVL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.315 175.328 -0.022 0.000 0.993 0 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 0 H CB 0.000 29.795 29.762 0.055 0.000 1.292 1 M N 1.708 121.281 119.600 -0.045 0.000 2.575 1 M HA 0.395 4.887 4.480 0.019 0.000 0.284 1 M C -1.335 174.774 176.300 -0.317 0.000 1.253 1 M CA -0.584 54.702 55.300 -0.023 0.000 0.861 1 M CB 3.249 35.863 32.600 0.025 0.000 1.733 1 M HN 0.556 nan 8.290 nan 0.000 0.462 2 H N 0.197 119.404 119.070 0.228 0.000 2.856 2 H HA 0.438 5.006 4.556 0.020 0.000 0.355 2 H C -1.155 174.376 175.328 0.338 0.000 1.079 2 H CA -0.895 55.332 56.048 0.298 0.000 1.240 2 H CB 1.174 31.160 29.762 0.373 0.000 1.701 2 H HN 0.462 nan 8.280 nan 0.000 0.527 3 N N 1.913 120.836 118.700 0.373 0.000 2.530 3 N HA 0.194 4.945 4.740 0.019 0.000 0.277 3 N C -0.756 174.903 175.510 0.248 0.000 1.168 3 N CA -0.236 52.980 53.050 0.276 0.000 0.979 3 N CB 1.038 39.676 38.487 0.252 0.000 1.141 3 N HN 0.615 nan 8.380 nan 0.000 0.459 4 Y N -2.538 117.730 120.300 -0.053 0.000 2.615 4 Y HA 0.782 5.344 4.550 0.019 0.000 0.341 4 Y C -1.247 174.497 175.900 -0.261 0.000 1.089 4 Y CA -1.162 56.646 58.100 -0.486 0.000 1.049 4 Y CB 0.867 38.687 38.460 -1.067 0.000 1.296 4 Y HN 0.128 nan 8.280 nan 0.000 0.470 5 V N 3.466 123.224 119.914 -0.259 0.000 2.789 5 V HA 0.405 4.537 4.120 0.019 0.000 0.311 5 V C -0.851 175.222 176.094 -0.035 0.000 1.073 5 V CA -0.828 61.413 62.300 -0.099 0.000 0.921 5 V CB 2.025 33.862 31.823 0.024 0.000 1.009 5 V HN 0.619 nan 8.190 nan 0.000 0.426 6 I N 5.486 126.098 120.570 0.070 0.000 2.297 6 I HA 0.397 4.578 4.170 0.019 0.000 0.291 6 I C -0.267 175.907 176.117 0.095 0.000 1.033 6 I CA -0.399 60.966 61.300 0.108 0.000 1.253 6 I CB 1.019 39.180 38.000 0.269 0.000 1.396 6 I HN 0.302 nan 8.210 nan 0.000 0.476 7 I N 5.324 125.911 120.570 0.029 0.000 2.359 7 I HA 0.244 4.425 4.170 0.019 0.000 0.294 7 I C 0.089 176.232 176.117 0.043 0.000 0.987 7 I CA -0.576 60.737 61.300 0.023 0.000 1.225 7 I CB 1.440 39.413 38.000 -0.043 0.000 1.366 7 I HN 0.365 nan 8.210 nan 0.000 0.466 8 D N 5.907 126.341 120.400 0.056 0.000 2.393 8 D HA 0.372 5.024 4.640 0.019 0.000 0.232 8 D C 0.332 176.651 176.300 0.033 0.000 1.192 8 D CA -0.010 54.015 54.000 0.042 0.000 0.882 8 D CB 1.362 42.185 40.800 0.037 0.000 1.038 8 D HN 0.566 nan 8.370 nan 0.000 0.499 9 A N 2.010 124.860 122.820 0.050 0.000 2.354 9 A HA 0.460 4.792 4.320 0.019 0.000 0.269 9 A C 0.060 177.680 177.584 0.060 0.000 1.109 9 A CA -0.355 51.654 52.037 -0.046 0.000 0.800 9 A CB -0.004 18.976 19.000 -0.034 0.000 1.045 9 A HN 0.515 nan 8.150 nan 0.000 0.489 10 F N -1.397 118.599 119.950 0.076 0.000 3.056 10 F HA -0.086 4.452 4.527 0.018 0.000 0.301 10 F C 0.648 176.478 175.800 0.050 0.000 0.907 10 F CA 1.108 59.150 58.000 0.071 0.000 1.113 10 F CB -1.803 37.218 39.000 0.035 0.000 1.123 10 F HN 1.231 nan 8.300 nan 0.000 0.661 11 A N -1.177 121.740 122.820 0.162 0.000 2.612 11 A HA 0.812 5.143 4.320 0.019 0.000 0.293 11 A C 0.552 178.187 177.584 0.085 0.000 1.075 11 A CA 0.115 52.221 52.037 0.115 0.000 0.680 11 A CB 0.906 19.953 19.000 0.079 0.000 1.279 11 A HN 0.073 nan 8.150 nan 0.000 0.411 12 S N -0.841 114.905 115.700 0.077 0.000 2.475 12 S HA 0.258 4.739 4.470 0.019 0.000 0.224 12 S C 0.713 175.343 174.600 0.049 0.000 1.042 12 S CA 0.995 59.230 58.200 0.058 0.000 0.935 12 S CB 0.026 63.261 63.200 0.059 0.000 0.801 12 S HN 1.626 nan 8.310 nan 0.000 0.509 13 V N -0.237 119.708 119.914 0.052 0.000 2.715 13 V HA 0.653 4.784 4.120 0.019 0.000 0.310 13 V C -3.322 172.812 176.094 0.065 0.000 1.054 13 V CA -3.217 59.115 62.300 0.053 0.000 0.928 13 V CB 1.320 33.170 31.823 0.045 0.000 1.007 13 V HN -0.143 nan 8.190 nan 0.000 0.437 14 P HA 0.421 nan 4.420 nan 0.000 0.269 14 P C 0.519 177.871 177.300 0.086 0.000 1.215 14 P CA 0.174 63.361 63.100 0.145 0.000 0.780 14 P CB 0.345 32.196 31.700 0.252 0.000 0.898 15 L N -2.352 118.873 121.223 0.004 0.000 4.892 15 L HA -0.223 4.129 4.340 0.019 0.000 0.403 15 L C 0.542 177.381 176.870 -0.053 0.000 0.913 15 L CA 0.951 55.746 54.840 -0.075 0.000 1.653 15 L CB -1.472 40.574 42.059 -0.021 0.000 1.780 15 L HN 0.476 nan 8.230 nan 0.000 0.597 16 E N -0.299 119.889 120.200 -0.019 0.000 2.303 16 E HA 0.648 5.009 4.350 0.019 0.000 0.254 16 E C 0.844 177.440 176.600 -0.006 0.000 0.979 16 E CA -0.199 56.194 56.400 -0.012 0.000 0.843 16 E CB 1.311 31.018 29.700 0.012 0.000 1.245 16 E HN 0.127 nan 8.360 nan 0.000 0.413 17 G N 1.183 109.989 108.800 0.010 0.000 2.645 17 G HA2 -0.267 3.704 3.960 0.019 0.000 0.246 17 G HA3 -0.267 3.704 3.960 0.019 0.000 0.246 17 G C -0.482 174.407 174.900 -0.019 0.000 1.322 17 G CA -0.102 45.021 45.100 0.038 0.000 0.898 17 G HN 0.489 nan 8.290 nan 0.000 0.573 18 N N 1.255 119.950 118.700 -0.007 0.000 2.442 18 N HA 0.641 5.393 4.740 0.019 0.000 0.274 18 N C -2.690 172.815 175.510 -0.009 0.000 1.002 18 N CA -1.727 51.245 53.050 -0.130 0.000 0.910 18 N CB 2.074 40.313 38.487 -0.412 0.000 1.244 18 N HN 0.307 nan 8.380 nan 0.000 0.492 19 P HA 0.106 nan 4.420 nan 0.000 0.271 19 P C -0.942 176.488 177.300 0.216 0.000 1.218 19 P CA -0.296 62.840 63.100 0.061 0.000 0.780 19 P CB 1.133 32.815 31.700 -0.030 0.000 0.901 20 V N 1.840 121.818 119.914 0.106 0.000 2.760 20 V HA 0.747 4.878 4.120 0.019 0.000 0.309 20 V C -1.099 174.946 176.094 -0.081 0.000 1.077 20 V CA -1.022 61.276 62.300 -0.003 0.000 0.910 20 V CB 1.845 33.547 31.823 -0.202 0.000 1.008 20 V HN 0.638 nan 8.190 nan 0.000 0.424 21 A N 5.931 128.678 122.820 -0.122 0.000 2.260 21 A HA 0.760 5.091 4.320 0.019 0.000 0.308 21 A C -0.720 176.613 177.584 -0.418 0.000 1.254 21 A CA -0.408 51.471 52.037 -0.263 0.000 0.874 21 A CB 1.011 19.860 19.000 -0.252 0.000 1.153 21 A HN 1.092 nan 8.150 nan 0.000 0.527 22 V N 3.495 123.076 119.914 -0.555 0.000 2.357 22 V HA 0.382 4.513 4.120 0.019 0.000 0.284 22 V C -0.936 174.578 176.094 -0.968 0.000 1.018 22 V CA -0.183 61.741 62.300 -0.627 0.000 0.841 22 V CB 0.532 32.041 31.823 -0.523 0.000 0.991 22 V HN 0.705 nan 8.190 nan 0.000 0.437 23 F N 4.721 124.282 119.950 -0.649 0.000 2.415 23 F HA 0.649 5.187 4.527 0.018 0.000 0.348 23 F C 0.017 175.623 175.800 -0.323 0.000 1.119 23 F CA -0.486 57.242 58.000 -0.452 0.000 1.069 23 F CB 1.120 39.904 39.000 -0.359 0.000 1.124 23 F HN 0.298 nan 8.300 nan 0.000 0.472 24 F N 1.454 121.562 119.950 0.264 0.000 2.378 24 F HA 0.271 4.810 4.527 0.020 0.000 0.325 24 F C 0.713 176.710 175.800 0.328 0.000 1.097 24 F CA -1.342 56.802 58.000 0.239 0.000 1.079 24 F CB 0.417 39.532 39.000 0.192 0.000 1.240 24 F HN 0.483 nan 8.300 nan 0.000 0.519 25 D N 0.758 121.437 120.400 0.464 0.000 2.697 25 D HA -0.187 4.464 4.640 0.019 0.000 0.238 25 D C 0.563 177.124 176.300 0.435 0.000 1.152 25 D CA 0.829 55.046 54.000 0.361 0.000 0.666 25 D CB -0.739 40.229 40.800 0.281 0.000 1.037 25 D HN 0.650 nan 8.370 nan 0.000 0.423 26 A N -0.263 122.778 122.820 0.368 0.000 2.345 26 A HA 0.127 4.458 4.320 0.019 0.000 0.225 26 A C 1.561 179.251 177.584 0.176 0.000 1.243 26 A CA 0.221 52.427 52.037 0.282 0.000 0.875 26 A CB 0.227 19.414 19.000 0.312 0.000 0.929 26 A HN 0.150 nan 8.150 nan 0.000 0.502 27 D N 1.224 121.739 120.400 0.193 0.000 2.221 27 D HA -0.169 4.482 4.640 0.019 0.000 0.204 27 D C 1.236 177.590 176.300 0.090 0.000 0.982 27 D CA 1.442 55.517 54.000 0.125 0.000 0.857 27 D CB 0.033 40.909 40.800 0.126 0.000 0.934 27 D HN 0.663 nan 8.370 nan 0.000 0.475 28 D N 0.281 120.763 120.400 0.137 0.000 2.349 28 D HA -0.077 4.574 4.640 0.019 0.000 0.224 28 D C 0.248 176.521 176.300 -0.044 0.000 1.029 28 D CA 0.078 54.126 54.000 0.080 0.000 0.879 28 D CB -0.130 40.785 40.800 0.191 0.000 0.906 28 D HN 0.239 nan 8.370 nan 0.000 0.528 29 L N 1.484 122.655 121.223 -0.087 0.000 2.264 29 L HA 0.350 4.701 4.340 0.019 0.000 0.289 29 L C -2.234 174.507 176.870 -0.216 0.000 1.044 29 L CA -2.014 52.693 54.840 -0.221 0.000 0.807 29 L CB 1.351 43.179 42.059 -0.385 0.000 1.192 29 L HN -0.302 nan 8.230 nan 0.000 0.425 30 P HA 0.078 nan 4.420 nan 0.000 0.269 30 P C -2.014 175.140 177.300 -0.244 0.000 1.215 30 P CA -1.149 61.850 63.100 -0.169 0.000 0.780 30 P CB 0.092 31.710 31.700 -0.137 0.000 0.898 31 P HA -0.220 nan 4.420 nan 0.000 0.218 31 P C 1.136 178.265 177.300 -0.285 0.000 1.148 31 P CA 1.782 64.773 63.100 -0.180 0.000 0.822 31 P CB -0.436 31.290 31.700 0.044 0.000 0.784 32 A N -0.042 122.664 122.820 -0.190 0.000 1.933 32 A HA -0.219 4.112 4.320 0.019 0.000 0.218 32 A C 2.356 179.773 177.584 -0.278 0.000 1.175 32 A CA 1.437 53.364 52.037 -0.183 0.000 0.628 32 A CB -1.142 17.789 19.000 -0.115 0.000 0.814 32 A HN 0.122 nan 8.150 nan 0.000 0.444 33 Q N -0.954 118.653 119.800 -0.322 0.000 2.172 33 Q HA -0.027 4.325 4.340 0.019 0.000 0.200 33 Q C 2.165 177.825 176.000 -0.567 0.000 0.964 33 Q CA 1.232 56.818 55.803 -0.362 0.000 0.855 33 Q CB -0.285 28.273 28.738 -0.299 0.000 0.918 33 Q HN 0.787 nan 8.270 nan 0.000 0.444 34 M N 0.208 119.284 119.600 -0.872 0.000 2.117 34 M HA -0.232 4.259 4.480 0.019 0.000 0.262 34 M C 2.236 177.790 176.300 -1.244 0.000 1.065 34 M CA 1.545 55.929 55.300 -1.526 0.000 1.114 34 M CB -0.290 31.025 32.600 -2.140 0.000 1.361 34 M HN 0.053 nan 8.290 nan 0.000 0.408 35 Q N 0.916 120.061 119.800 -1.091 0.000 2.096 35 Q HA -0.147 4.204 4.340 0.019 0.000 0.204 35 Q C 1.854 177.691 176.000 -0.271 0.000 0.982 35 Q CA 1.919 57.390 55.803 -0.555 0.000 0.850 35 Q CB -0.123 28.475 28.738 -0.233 0.000 0.901 35 Q HN 0.381 nan 8.270 nan 0.000 0.422 36 R N -0.558 119.780 120.500 -0.270 0.000 2.092 36 R HA -0.006 4.346 4.340 0.019 0.000 0.231 36 R C 2.363 178.569 176.300 -0.156 0.000 1.119 36 R CA 1.386 57.386 56.100 -0.166 0.000 0.970 36 R CB -0.311 29.896 30.300 -0.155 0.000 0.864 36 R HN 0.344 nan 8.270 nan 0.000 0.440 37 I N 0.586 121.017 120.570 -0.231 0.000 2.315 37 I HA -0.240 3.942 4.170 0.019 0.000 0.248 37 I C 2.559 178.631 176.117 -0.075 0.000 1.117 37 I CA 1.121 62.304 61.300 -0.196 0.000 1.404 37 I CB -0.341 37.456 38.000 -0.339 0.000 1.071 37 I HN 0.177 nan 8.210 nan 0.000 0.419 38 A N 0.759 123.570 122.820 -0.015 0.000 1.933 38 A HA -0.261 4.070 4.320 0.019 0.000 0.218 38 A C 2.324 179.943 177.584 0.059 0.000 1.175 38 A CA 1.920 54.013 52.037 0.094 0.000 0.628 38 A CB -0.495 18.620 19.000 0.191 0.000 0.814 38 A HN 0.297 nan 8.150 nan 0.000 0.444 39 R N 0.336 120.847 120.500 0.019 0.000 2.092 39 R HA -0.111 4.240 4.340 0.019 0.000 0.231 39 R C 1.917 178.225 176.300 0.013 0.000 1.119 39 R CA 1.940 58.054 56.100 0.023 0.000 0.970 39 R CB -0.633 29.674 30.300 0.012 0.000 0.864 39 R HN 0.541 nan 8.270 nan 0.000 0.440 40 E N -0.171 120.024 120.200 -0.008 0.000 2.070 40 E HA -0.187 4.174 4.350 0.019 0.000 0.197 40 E C 1.625 178.230 176.600 0.008 0.000 1.004 40 E CA 2.011 58.407 56.400 -0.007 0.000 0.805 40 E CB -0.112 29.572 29.700 -0.027 0.000 0.744 40 E HN 0.254 nan 8.360 nan 0.000 0.451 41 M N -0.166 119.446 119.600 0.020 0.000 2.175 41 M HA -0.001 4.490 4.480 0.019 0.000 0.264 41 M C 1.132 177.448 176.300 0.027 0.000 1.063 41 M CA 1.159 56.473 55.300 0.024 0.000 1.119 41 M CB -1.201 31.431 32.600 0.053 0.000 1.377 41 M HN 0.195 nan 8.290 nan 0.000 0.415 42 N N 0.249 118.973 118.700 0.039 0.000 2.741 42 N HA -0.147 4.604 4.740 0.019 0.000 0.251 42 N C -0.746 174.789 175.510 0.043 0.000 1.112 42 N CA 0.371 53.445 53.050 0.041 0.000 0.750 42 N CB -1.270 37.235 38.487 0.029 0.000 1.119 42 N HN 0.325 nan 8.380 nan 0.000 0.561 43 L N -0.796 120.458 121.223 0.052 0.000 2.454 43 L HA 0.271 4.623 4.340 0.019 0.000 0.256 43 L C 1.823 178.747 176.870 0.091 0.000 1.136 43 L CA -0.441 54.434 54.840 0.058 0.000 0.804 43 L CB 0.484 42.579 42.059 0.060 0.000 1.181 43 L HN -0.041 nan 8.230 nan 0.000 0.469 44 S N -0.584 115.182 115.700 0.111 0.000 2.400 44 S HA -0.108 4.373 4.470 0.019 0.000 0.232 44 S C 0.106 174.807 174.600 0.170 0.000 1.025 44 S CA 1.342 59.628 58.200 0.143 0.000 0.993 44 S CB -0.104 63.181 63.200 0.141 0.000 0.808 44 S HN 0.557 nan 8.310 nan 0.000 0.478 45 E N -0.909 119.392 120.200 0.169 0.000 2.413 45 E HA 0.569 4.930 4.350 0.019 0.000 0.277 45 E C -1.361 175.272 176.600 0.055 0.000 0.958 45 E CA -0.319 56.137 56.400 0.093 0.000 0.779 45 E CB 2.166 31.862 29.700 -0.007 0.000 1.278 45 E HN -0.069 nan 8.360 nan 0.000 0.456 46 S N 0.260 116.017 115.700 0.095 0.000 2.568 46 S HA 0.778 5.260 4.470 0.019 0.000 0.302 46 S C -0.799 173.784 174.600 -0.027 0.000 1.082 46 S CA -0.869 57.340 58.200 0.016 0.000 1.009 46 S CB 1.516 64.780 63.200 0.106 0.000 1.069 46 S HN 0.563 nan 8.310 nan 0.000 0.500 47 T N -0.502 113.897 114.554 -0.259 0.000 2.924 47 T HA 0.810 5.172 4.350 0.019 0.000 0.291 47 T C -1.175 173.187 174.700 -0.563 0.000 1.045 47 T CA -0.646 61.327 62.100 -0.211 0.000 1.015 47 T CB 0.647 69.430 68.868 -0.142 0.000 1.103 47 T HN 0.310 nan 8.240 nan 0.000 0.496 48 F N 0.646 120.673 119.950 0.128 0.000 2.536 48 F HA 0.538 5.076 4.527 0.017 0.000 0.322 48 F C -0.417 175.445 175.800 0.104 0.000 1.144 48 F CA -1.145 56.926 58.000 0.117 0.000 0.924 48 F CB 2.205 41.255 39.000 0.083 0.000 1.181 48 F HN 0.395 nan 8.300 nan 0.000 0.438 49 V N 5.454 125.500 119.914 0.220 0.000 2.364 49 V HA 0.436 4.568 4.120 0.019 0.000 0.272 49 V C 0.047 176.279 176.094 0.231 0.000 1.036 49 V CA -0.473 61.951 62.300 0.205 0.000 0.880 49 V CB 0.879 32.846 31.823 0.241 0.000 0.991 49 V HN 0.582 nan 8.190 nan 0.000 0.460 50 L N 4.013 125.350 121.223 0.190 0.000 2.303 50 L HA 0.656 5.008 4.340 0.019 0.000 0.266 50 L C 0.201 177.154 176.870 0.139 0.000 1.011 50 L CA -1.322 53.617 54.840 0.165 0.000 0.818 50 L CB 1.544 43.689 42.059 0.145 0.000 1.326 50 L HN 0.378 nan 8.230 nan 0.000 0.435 51 K N 1.718 122.191 120.400 0.121 0.000 2.440 51 K HA 0.174 4.506 4.320 0.019 0.000 0.270 51 K C -2.290 174.366 176.600 0.093 0.000 0.980 51 K CA -1.274 55.074 56.287 0.101 0.000 0.953 51 K CB -0.031 32.521 32.500 0.086 0.000 0.925 51 K HN 0.292 nan 8.250 nan 0.000 0.497 52 P HA 0.249 nan 4.420 nan 0.000 0.276 52 P C -0.005 177.334 177.300 0.065 0.000 1.244 52 P CA -0.269 62.879 63.100 0.080 0.000 0.801 52 P CB 0.844 32.592 31.700 0.080 0.000 1.006 53 R N 0.950 121.487 120.500 0.061 0.000 2.521 53 R HA 0.206 4.558 4.340 0.019 0.000 0.289 53 R C -0.080 176.244 176.300 0.040 0.000 0.936 53 R CA 0.155 56.285 56.100 0.049 0.000 1.089 53 R CB -0.110 30.220 30.300 0.050 0.000 1.348 53 R HN 0.521 nan 8.270 nan 0.000 0.536 54 N N -0.638 118.088 118.700 0.042 0.000 2.595 54 N HA 0.180 4.931 4.740 0.019 0.000 0.291 54 N C 0.196 175.720 175.510 0.023 0.000 1.706 54 N CA 0.532 53.600 53.050 0.031 0.000 0.867 54 N CB 1.784 40.293 38.487 0.037 0.000 1.414 54 N HN 0.196 nan 8.380 nan 0.000 0.492 55 G N -0.652 108.161 108.800 0.021 0.000 2.179 55 G HA2 -0.253 3.718 3.960 0.019 0.000 0.260 55 G HA3 -0.253 3.718 3.960 0.019 0.000 0.260 55 G C 0.623 175.526 174.900 0.006 0.000 0.977 55 G CA -0.026 45.074 45.100 0.000 0.000 0.641 55 G HN 0.576 nan 8.290 nan 0.000 0.533 56 G N -0.760 108.074 108.800 0.057 0.000 2.588 56 G HA2 0.443 4.415 3.960 0.019 0.000 0.278 56 G HA3 0.443 4.415 3.960 0.019 0.000 0.278 56 G C 0.611 175.590 174.900 0.131 0.000 1.307 56 G CA 0.550 45.725 45.100 0.125 0.000 1.016 56 G HN 0.086 nan 8.290 nan 0.000 0.503 57 D N -0.296 120.210 120.400 0.177 0.000 2.234 57 D HA 0.250 4.902 4.640 0.019 0.000 0.205 57 D C 1.092 177.461 176.300 0.115 0.000 0.962 57 D CA 1.512 55.596 54.000 0.140 0.000 0.855 57 D CB 0.435 41.323 40.800 0.147 0.000 0.951 57 D HN 0.508 nan 8.370 nan 0.000 0.500 58 A N -0.071 122.821 122.820 0.120 0.000 2.601 58 A HA 0.506 4.837 4.320 0.019 0.000 0.291 58 A C -2.027 175.627 177.584 0.117 0.000 1.075 58 A CA -0.685 51.421 52.037 0.115 0.000 0.671 58 A CB 1.194 20.262 19.000 0.112 0.000 1.277 58 A HN 0.044 nan 8.150 nan 0.000 0.417 59 L N 1.761 123.053 121.223 0.116 0.000 2.313 59 L HA 0.758 5.110 4.340 0.019 0.000 0.283 59 L C -1.282 175.662 176.870 0.124 0.000 1.013 59 L CA -0.438 54.471 54.840 0.115 0.000 0.816 59 L CB 1.098 43.220 42.059 0.105 0.000 1.236 59 L HN 0.514 nan 8.230 nan 0.000 0.419 60 I N 5.264 125.905 120.570 0.118 0.000 2.378 60 I HA 0.475 4.657 4.170 0.019 0.000 0.291 60 I C 0.108 176.300 176.117 0.125 0.000 0.992 60 I CA -0.408 60.962 61.300 0.117 0.000 1.154 60 I CB 1.350 39.393 38.000 0.072 0.000 1.315 60 I HN 0.653 nan 8.210 nan 0.000 0.448 61 R N 6.130 126.747 120.500 0.195 0.000 2.532 61 R HA 0.770 5.122 4.340 0.019 0.000 0.295 61 R C -0.814 175.634 176.300 0.246 0.000 0.968 61 R CA -0.753 55.458 56.100 0.184 0.000 0.916 61 R CB 2.271 32.739 30.300 0.280 0.000 1.124 61 R HN 0.489 nan 8.270 nan 0.000 0.463 62 I N 3.114 123.667 120.570 -0.028 0.000 2.447 62 I HA 0.372 4.553 4.170 0.019 0.000 0.287 62 I C -1.006 174.968 176.117 -0.238 0.000 1.023 62 I CA -0.506 60.780 61.300 -0.024 0.000 1.083 62 I CB 1.296 39.228 38.000 -0.113 0.000 1.245 62 I HN 0.392 nan 8.210 nan 0.000 0.434 63 F N 3.249 123.266 119.950 0.112 0.000 2.529 63 F HA 0.415 4.956 4.527 0.023 0.000 0.320 63 F C 0.834 176.675 175.800 0.068 0.000 1.118 63 F CA -0.762 57.294 58.000 0.093 0.000 0.915 63 F CB 2.249 41.332 39.000 0.138 0.000 1.161 63 F HN 0.432 nan 8.300 nan 0.000 0.445 64 T N -0.368 114.293 114.554 0.178 0.000 2.732 64 T HA 0.242 4.603 4.350 0.019 0.000 0.287 64 T C -1.988 172.825 174.700 0.189 0.000 0.993 64 T CA -1.597 60.598 62.100 0.159 0.000 0.966 64 T CB 1.077 70.026 68.868 0.134 0.000 1.047 64 T HN 0.295 nan 8.240 nan 0.000 0.527 65 P HA 0.025 nan 4.420 nan 0.000 0.225 65 P C 1.172 178.544 177.300 0.119 0.000 1.148 65 P CA 0.744 63.917 63.100 0.122 0.000 0.779 65 P CB -0.149 31.611 31.700 0.100 0.000 0.780 66 V N -5.745 114.254 119.914 0.142 0.000 3.485 66 V HA 0.327 4.458 4.120 0.019 0.000 0.280 66 V C 0.149 176.328 176.094 0.142 0.000 1.495 66 V CA -0.075 62.300 62.300 0.126 0.000 1.018 66 V CB -0.259 31.634 31.823 0.117 0.000 0.818 66 V HN 0.109 nan 8.190 nan 0.000 0.436 67 N N -0.152 118.650 118.700 0.170 0.000 2.708 67 N HA 0.302 5.053 4.740 0.019 0.000 0.257 67 N C -1.318 174.238 175.510 0.077 0.000 1.373 67 N CA -0.422 52.713 53.050 0.142 0.000 0.843 67 N CB 2.481 41.045 38.487 0.128 0.000 1.503 67 N HN 0.302 nan 8.380 nan 0.000 0.504 68 E N 0.543 120.695 120.200 -0.079 0.000 2.301 68 E HA 0.425 4.786 4.350 0.019 0.000 0.275 68 E C -0.802 175.626 176.600 -0.287 0.000 1.030 68 E CA -0.535 55.584 56.400 -0.469 0.000 0.852 68 E CB 0.901 30.215 29.700 -0.643 0.000 1.060 68 E HN 0.416 nan 8.360 nan 0.000 0.401 69 L N 5.613 126.641 121.223 -0.325 0.000 2.342 69 L HA 0.392 4.743 4.340 0.019 0.000 0.271 69 L C -1.676 175.101 176.870 -0.155 0.000 1.008 69 L CA -1.907 52.799 54.840 -0.223 0.000 0.818 69 L CB 2.028 43.928 42.059 -0.266 0.000 1.296 69 L HN 0.580 nan 8.230 nan 0.000 0.427 70 P HA 0.018 nan 4.420 nan 0.000 0.240 70 P C -0.351 177.028 177.300 0.131 0.000 1.190 70 P CA 0.684 63.799 63.100 0.025 0.000 0.781 70 P CB 0.431 32.166 31.700 0.057 0.000 0.931 71 F N -0.027 119.887 119.950 -0.060 0.000 2.688 71 F HA 0.594 5.129 4.527 0.014 0.000 0.308 71 F C -2.166 173.621 175.800 -0.021 0.000 1.117 71 F CA -0.829 57.159 58.000 -0.021 0.000 0.976 71 F CB 1.387 40.383 39.000 -0.008 0.000 1.291 71 F HN -0.040 nan 8.300 nan 0.000 0.439 72 A N 2.391 124.599 122.820 -1.021 0.000 2.594 72 A HA 0.592 4.924 4.320 0.019 0.000 0.296 72 A C -0.174 176.944 177.584 -0.776 0.000 1.061 72 A CA -0.183 51.426 52.037 -0.713 0.000 0.689 72 A CB 0.966 19.784 19.000 -0.305 0.000 1.280 72 A HN 1.482 nan 8.150 nan 0.000 0.406 73 G N 0.102 108.674 108.800 -0.380 0.000 2.417 73 G HA2 -0.005 3.967 3.960 0.019 0.000 0.212 73 G HA3 -0.005 3.967 3.960 0.019 0.000 0.212 73 G C 1.344 176.304 174.900 0.099 0.000 1.187 73 G CA 1.285 46.337 45.100 -0.080 0.000 0.804 73 G HN 1.145 nan 8.290 nan 0.000 0.534 74 H N 1.978 121.135 119.070 0.145 0.000 2.387 74 H HA 0.022 4.589 4.556 0.017 0.000 0.299 74 H C -0.470 174.826 175.328 -0.052 0.000 1.090 74 H CA 1.397 57.512 56.048 0.112 0.000 1.332 74 H CB -1.238 28.670 29.762 0.244 0.000 1.386 74 H HN 0.262 nan 8.280 nan 0.000 0.516 75 P HA -0.060 nan 4.420 nan 0.000 0.217 75 P C 2.115 179.225 177.300 -0.316 0.000 1.151 75 P CA 1.054 63.811 63.100 -0.571 0.000 0.828 75 P CB -0.111 31.328 31.700 -0.434 0.000 0.788 76 L N -1.618 119.476 121.223 -0.214 0.000 2.109 76 L HA -0.110 4.241 4.340 0.019 0.000 0.207 76 L C 2.324 179.072 176.870 -0.204 0.000 1.086 76 L CA 0.693 55.458 54.840 -0.126 0.000 0.760 76 L CB -0.943 41.179 42.059 0.104 0.000 0.910 76 L HN -0.011 nan 8.230 nan 0.000 0.437 77 L N 0.474 121.657 121.223 -0.067 0.000 2.012 77 L HA -0.115 4.236 4.340 0.019 0.000 0.210 77 L C 2.344 179.058 176.870 -0.260 0.000 1.073 77 L CA 2.288 57.055 54.840 -0.122 0.000 0.748 77 L CB -1.180 40.728 42.059 -0.251 0.000 0.891 77 L HN 0.139 nan 8.230 nan 0.000 0.431 78 G N -2.113 106.538 108.800 -0.249 0.000 2.418 78 G HA2 -0.242 3.730 3.960 0.019 0.000 0.217 78 G HA3 -0.242 3.730 3.960 0.019 0.000 0.217 78 G C 1.434 176.193 174.900 -0.235 0.000 1.158 78 G CA 1.149 46.120 45.100 -0.214 0.000 0.771 78 G HN 0.448 nan 8.290 nan 0.000 0.545 79 T N 1.641 116.031 114.554 -0.274 0.000 2.788 79 T HA 0.016 4.378 4.350 0.019 0.000 0.268 79 T C 2.797 177.311 174.700 -0.309 0.000 1.044 79 T CA 1.451 63.394 62.100 -0.262 0.000 1.139 79 T CB -0.317 68.409 68.868 -0.236 0.000 0.867 79 T HN 0.376 nan 8.240 nan 0.000 0.454 80 A N 1.167 123.687 122.820 -0.499 0.000 1.902 80 A HA -0.003 4.329 4.320 0.019 0.000 0.217 80 A C 2.287 179.673 177.584 -0.330 0.000 1.181 80 A CA 1.155 52.840 52.037 -0.586 0.000 0.623 80 A CB -0.742 17.550 19.000 -1.179 0.000 0.818 80 A HN 0.514 nan 8.150 nan 0.000 0.443 81 I N -0.322 120.091 120.570 -0.261 0.000 2.226 81 I HA -0.274 3.907 4.170 0.019 0.000 0.245 81 I C 2.974 179.002 176.117 -0.147 0.000 1.100 81 I CA 1.046 62.247 61.300 -0.166 0.000 1.374 81 I CB -0.336 37.584 38.000 -0.133 0.000 1.057 81 I HN 0.368 nan 8.210 nan 0.000 0.413 82 A N 0.893 123.626 122.820 -0.145 0.000 1.877 82 A HA -0.139 4.192 4.320 0.019 0.000 0.216 82 A C 2.269 179.704 177.584 -0.248 0.000 1.186 82 A CA 1.347 53.325 52.037 -0.098 0.000 0.620 82 A CB -0.832 18.156 19.000 -0.020 0.000 0.822 82 A HN 0.382 nan 8.150 nan 0.000 0.443 83 L N -0.612 120.456 121.223 -0.258 0.000 2.201 83 L HA -0.079 4.272 4.340 0.019 0.000 0.212 83 L C 2.692 179.384 176.870 -0.298 0.000 1.105 83 L CA 0.751 55.362 54.840 -0.382 0.000 0.775 83 L CB -0.616 41.336 42.059 -0.179 0.000 0.913 83 L HN 0.497 nan 8.230 nan 0.000 0.440 84 G N -0.293 108.388 108.800 -0.198 0.000 2.470 84 G HA2 -0.221 3.751 3.960 0.019 0.000 0.220 84 G HA3 -0.221 3.751 3.960 0.019 0.000 0.220 84 G C 1.730 176.581 174.900 -0.081 0.000 1.121 84 G CA 0.701 45.732 45.100 -0.115 0.000 0.766 84 G HN 0.461 nan 8.290 nan 0.000 0.553 85 A N 0.016 122.770 122.820 -0.110 0.000 2.070 85 A HA -0.017 4.315 4.320 0.019 0.000 0.220 85 A C 1.832 179.479 177.584 0.105 0.000 1.159 85 A CA 1.260 53.289 52.037 -0.014 0.000 0.656 85 A CB -0.515 18.489 19.000 0.006 0.000 0.800 85 A HN 0.640 nan 8.150 nan 0.000 0.453 86 H N -2.362 116.658 119.070 -0.082 0.000 2.586 86 H HA 0.192 4.760 4.556 0.019 0.000 0.273 86 H C 0.115 175.410 175.328 -0.055 0.000 0.997 86 H CA 0.350 56.340 56.048 -0.097 0.000 1.177 86 H CB 0.557 30.235 29.762 -0.140 0.000 1.471 86 H HN 0.365 nan 8.280 nan 0.000 0.538 87 T N -0.676 113.923 114.554 0.074 0.000 2.883 87 T HA 0.073 4.434 4.350 0.019 0.000 0.301 87 T C -0.229 174.495 174.700 0.039 0.000 1.158 87 T CA -0.726 61.405 62.100 0.051 0.000 1.007 87 T CB 1.946 70.845 68.868 0.051 0.000 1.186 87 T HN 0.048 nan 8.240 nan 0.000 0.499 88 D N 1.498 121.927 120.400 0.048 0.000 2.350 88 D HA 0.104 4.755 4.640 0.019 0.000 0.213 88 D C 0.112 176.479 176.300 0.110 0.000 1.031 88 D CA 0.076 54.112 54.000 0.060 0.000 0.861 88 D CB 0.223 41.057 40.800 0.057 0.000 0.926 88 D HN 0.386 nan 8.370 nan 0.000 0.520 89 N N 0.647 119.409 118.700 0.103 0.000 2.441 89 N HA -0.032 4.720 4.740 0.019 0.000 0.251 89 N C 1.125 176.754 175.510 0.198 0.000 1.242 89 N CA 0.395 53.530 53.050 0.141 0.000 0.898 89 N CB 0.446 38.996 38.487 0.105 0.000 1.100 89 N HN 0.317 nan 8.380 nan 0.000 0.443 90 H N 0.613 119.695 119.070 0.020 0.000 2.482 90 H HA 0.137 4.704 4.556 0.019 0.000 0.286 90 H C 0.085 175.411 175.328 -0.003 0.000 1.017 90 H CA 0.498 56.551 56.048 0.009 0.000 1.322 90 H CB 0.692 30.463 29.762 0.014 0.000 1.426 90 H HN 0.210 nan 8.280 nan 0.000 0.546 91 R N 0.831 121.401 120.500 0.118 0.000 2.740 91 R HA 0.479 4.831 4.340 0.019 0.000 0.282 91 R C -1.580 174.669 176.300 -0.084 0.000 0.969 91 R CA -0.950 55.134 56.100 -0.027 0.000 0.918 91 R CB 2.620 32.881 30.300 -0.065 0.000 1.175 91 R HN -0.066 nan 8.270 nan 0.000 0.464 92 L N 2.208 123.304 121.223 -0.211 0.000 2.408 92 L HA 0.453 4.805 4.340 0.019 0.000 0.268 92 L C -1.759 174.943 176.870 -0.279 0.000 0.986 92 L CA -0.580 54.180 54.840 -0.132 0.000 0.820 92 L CB 1.676 43.698 42.059 -0.062 0.000 1.303 92 L HN 0.503 nan 8.230 nan 0.000 0.411 93 Y N 5.424 125.809 120.300 0.141 0.000 2.345 93 Y HA 0.580 5.141 4.550 0.018 0.000 0.331 93 Y C -0.608 175.378 175.900 0.143 0.000 0.959 93 Y CA -0.583 57.610 58.100 0.154 0.000 1.204 93 Y CB 1.360 39.882 38.460 0.103 0.000 1.135 93 Y HN 0.314 nan 8.280 nan 0.000 0.477 94 L N 4.395 125.789 121.223 0.284 0.000 2.294 94 L HA 0.420 4.772 4.340 0.019 0.000 0.283 94 L C -0.196 176.804 176.870 0.218 0.000 1.015 94 L CA -0.640 54.327 54.840 0.212 0.000 0.831 94 L CB 1.205 43.365 42.059 0.168 0.000 1.217 94 L HN 0.597 nan 8.230 nan 0.000 0.420 95 E N 2.207 122.510 120.200 0.173 0.000 2.373 95 E HA 0.300 4.662 4.350 0.019 0.000 0.267 95 E C 0.052 176.738 176.600 0.143 0.000 1.032 95 E CA 0.042 56.531 56.400 0.147 0.000 0.889 95 E CB 1.163 30.933 29.700 0.117 0.000 0.984 95 E HN 0.630 nan 8.360 nan 0.000 0.425 96 T N -1.349 113.289 114.554 0.139 0.000 2.778 96 T HA 0.109 4.470 4.350 0.019 0.000 0.293 96 T C 0.714 175.475 174.700 0.101 0.000 1.144 96 T CA -0.858 61.321 62.100 0.133 0.000 1.010 96 T CB 1.408 70.395 68.868 0.198 0.000 1.325 96 T HN 0.488 nan 8.240 nan 0.000 0.515 97 Q N -0.751 119.100 119.800 0.086 0.000 2.291 97 Q HA -0.013 4.338 4.340 0.019 0.000 0.206 97 Q C 1.117 177.159 176.000 0.069 0.000 0.976 97 Q CA 0.998 56.840 55.803 0.065 0.000 0.875 97 Q CB -0.158 28.606 28.738 0.044 0.000 0.927 97 Q HN 0.546 nan 8.270 nan 0.000 0.450 98 M N -0.190 119.460 119.600 0.083 0.000 2.494 98 M HA 0.223 4.714 4.480 0.019 0.000 0.232 98 M C 0.573 176.886 176.300 0.022 0.000 1.137 98 M CA 0.786 56.110 55.300 0.040 0.000 1.012 98 M CB 0.053 32.647 32.600 -0.009 0.000 1.567 98 M HN 0.268 nan 8.290 nan 0.000 0.486 99 G N 0.011 108.843 108.800 0.053 0.000 2.483 99 G HA2 -0.143 3.828 3.960 0.019 0.000 0.521 99 G HA3 -0.143 3.828 3.960 0.019 0.000 0.521 99 G C -0.693 174.259 174.900 0.087 0.000 1.278 99 G CA -0.993 44.139 45.100 0.053 0.000 0.965 99 G HN 0.134 nan 8.290 nan 0.000 0.504 100 T N 1.551 116.160 114.554 0.092 0.000 2.780 100 T HA 0.528 4.889 4.350 0.019 0.000 0.294 100 T C 0.575 175.370 174.700 0.158 0.000 0.949 100 T CA -0.171 62.017 62.100 0.147 0.000 1.074 100 T CB 0.653 69.612 68.868 0.153 0.000 0.910 100 T HN 0.520 nan 8.240 nan 0.000 0.501 101 I N 3.162 123.856 120.570 0.207 0.000 2.321 101 I HA 0.446 4.628 4.170 0.019 0.000 0.291 101 I C 0.634 176.857 176.117 0.177 0.000 0.998 101 I CA -1.193 60.209 61.300 0.170 0.000 1.227 101 I CB 0.444 38.613 38.000 0.283 0.000 1.368 101 I HN 0.627 nan 8.210 nan 0.000 0.466 102 A N 7.211 130.043 122.820 0.020 0.000 2.301 102 A HA 0.720 5.051 4.320 0.019 0.000 0.298 102 A C -0.900 176.516 177.584 -0.280 0.000 1.185 102 A CA -0.198 51.774 52.037 -0.109 0.000 0.830 102 A CB 0.204 19.183 19.000 -0.036 0.000 1.112 102 A HN 0.505 nan 8.150 nan 0.000 0.508 103 F N 0.426 120.239 119.950 -0.228 0.000 2.508 103 F HA 0.499 5.037 4.527 0.018 0.000 0.325 103 F C 0.373 176.077 175.800 -0.161 0.000 1.090 103 F CA -0.413 57.500 58.000 -0.145 0.000 0.945 103 F CB 2.251 41.182 39.000 -0.116 0.000 1.156 103 F HN 0.639 nan 8.300 nan 0.000 0.463 104 E N 3.449 123.683 120.200 0.057 0.000 2.133 104 E HA 0.499 4.861 4.350 0.019 0.000 0.274 104 E C -1.516 175.122 176.600 0.063 0.000 0.930 104 E CA -0.296 56.129 56.400 0.041 0.000 0.770 104 E CB 0.831 30.541 29.700 0.017 0.000 1.104 104 E HN 0.519 nan 8.360 nan 0.000 0.403 105 L N 3.555 124.800 121.223 0.038 0.000 2.307 105 L HA 0.473 4.824 4.340 0.019 0.000 0.282 105 L C 0.288 177.132 176.870 -0.044 0.000 1.051 105 L CA -0.639 54.202 54.840 0.002 0.000 0.804 105 L CB 1.433 43.482 42.059 -0.017 0.000 1.197 105 L HN 0.581 nan 8.230 nan 0.000 0.431 106 E N 3.729 123.899 120.200 -0.050 0.000 2.145 106 E HA 0.406 4.768 4.350 0.019 0.000 0.270 106 E C -1.015 175.539 176.600 -0.076 0.000 0.906 106 E CA -0.694 55.663 56.400 -0.072 0.000 0.761 106 E CB 1.270 30.934 29.700 -0.059 0.000 1.116 106 E HN 0.506 nan 8.360 nan 0.000 0.408 107 R N 2.970 123.411 120.500 -0.098 0.000 2.732 107 R HA 0.409 4.760 4.340 0.019 0.000 0.278 107 R C -0.753 175.507 176.300 -0.067 0.000 0.976 107 R CA -0.748 55.303 56.100 -0.082 0.000 0.963 107 R CB 1.996 32.234 30.300 -0.102 0.000 1.150 107 R HN 0.527 nan 8.270 nan 0.000 0.478 108 Q N 1.412 121.182 119.800 -0.050 0.000 2.281 108 Q HA 0.155 4.507 4.340 0.019 0.000 0.263 108 Q C -1.162 174.820 176.000 -0.031 0.000 0.989 108 Q CA -0.581 55.199 55.803 -0.039 0.000 0.852 108 Q CB 1.508 30.227 28.738 -0.032 0.000 1.337 108 Q HN 0.644 nan 8.270 nan 0.000 0.418 109 N N 2.026 120.710 118.700 -0.027 0.000 2.707 109 N HA -0.258 4.494 4.740 0.019 0.000 0.253 109 N C 0.417 175.914 175.510 -0.021 0.000 0.998 109 N CA 1.483 54.520 53.050 -0.021 0.000 0.751 109 N CB -1.287 37.190 38.487 -0.016 0.000 0.920 109 N HN 1.101 nan 8.380 nan 0.000 0.539 110 G N -1.978 106.806 108.800 -0.025 0.000 2.160 110 G HA2 -0.287 3.685 3.960 0.019 0.000 0.251 110 G HA3 -0.287 3.685 3.960 0.019 0.000 0.251 110 G C -0.141 174.745 174.900 -0.024 0.000 1.008 110 G CA 0.537 45.623 45.100 -0.023 0.000 0.724 110 G HN 0.659 nan 8.290 nan 0.000 0.514 111 S N -1.271 114.411 115.700 -0.029 0.000 2.538 111 S HA 0.595 5.076 4.470 0.019 0.000 0.288 111 S C 0.228 174.806 174.600 -0.037 0.000 1.108 111 S CA -0.487 57.696 58.200 -0.028 0.000 0.971 111 S CB 2.193 65.379 63.200 -0.023 0.000 1.041 111 S HN 0.711 nan 8.310 nan 0.000 0.483 112 V N 5.334 125.223 119.914 -0.041 0.000 2.470 112 V HA 0.162 4.294 4.120 0.019 0.000 0.276 112 V C 1.023 177.091 176.094 -0.043 0.000 1.040 112 V CA 0.326 62.596 62.300 -0.050 0.000 1.008 112 V CB 0.253 32.041 31.823 -0.060 0.000 0.990 112 V HN 0.853 nan 8.190 nan 0.000 0.477 113 I N 2.306 122.851 120.570 -0.041 0.000 4.181 113 I HA 0.774 4.955 4.170 0.019 0.000 0.331 113 I C 0.643 176.742 176.117 -0.030 0.000 1.312 113 I CA 0.269 61.550 61.300 -0.031 0.000 1.146 113 I CB 0.432 38.416 38.000 -0.026 0.000 1.074 113 I HN 0.541 nan 8.210 nan 0.000 0.402 114 A N 0.866 123.664 122.820 -0.037 0.000 2.586 114 A HA 0.918 5.249 4.320 0.019 0.000 0.290 114 A C -1.457 176.117 177.584 -0.017 0.000 1.086 114 A CA -0.097 51.922 52.037 -0.030 0.000 0.665 114 A CB 0.946 19.926 19.000 -0.034 0.000 1.279 114 A HN 0.569 nan 8.150 nan 0.000 0.423 115 A N -0.404 122.424 122.820 0.013 0.000 2.609 115 A HA 0.920 5.252 4.320 0.019 0.000 0.291 115 A C -0.584 177.063 177.584 0.105 0.000 1.096 115 A CA 0.193 52.280 52.037 0.083 0.000 0.684 115 A CB 1.197 20.299 19.000 0.170 0.000 1.282 115 A HN 2.150 nan 8.150 nan 0.000 0.412 116 S N 0.297 116.056 115.700 0.098 0.000 2.526 116 S HA 0.770 5.252 4.470 0.019 0.000 0.293 116 S C -0.492 174.016 174.600 -0.154 0.000 1.092 116 S CA -0.469 57.740 58.200 0.015 0.000 0.980 116 S CB 0.735 63.930 63.200 -0.008 0.000 1.048 116 S HN 1.285 nan 8.310 nan 0.000 0.483 117 M N 2.255 121.683 119.600 -0.287 0.000 2.602 117 M HA 0.689 5.180 4.480 0.019 0.000 0.312 117 M C -1.736 174.400 176.300 -0.275 0.000 1.181 117 M CA -0.648 54.283 55.300 -0.614 0.000 0.910 117 M CB 1.824 33.857 32.600 -0.945 0.000 1.723 117 M HN 0.274 nan 8.290 nan 0.000 0.459 118 D N 3.431 123.677 120.400 -0.257 0.000 2.396 118 D HA 0.291 4.942 4.640 0.019 0.000 0.225 118 D C -0.413 175.814 176.300 -0.121 0.000 1.121 118 D CA 0.049 53.972 54.000 -0.128 0.000 0.853 118 D CB 1.067 41.817 40.800 -0.084 0.000 1.043 118 D HN 0.569 nan 8.370 nan 0.000 0.500 119 Q N 2.131 121.883 119.800 -0.080 0.000 2.382 119 Q HA 0.308 4.659 4.340 0.019 0.000 0.229 119 Q C -2.034 173.832 176.000 -0.223 0.000 1.006 119 Q CA -1.580 54.136 55.803 -0.145 0.000 0.916 119 Q CB 0.105 28.831 28.738 -0.021 0.000 1.235 119 Q HN 0.181 nan 8.270 nan 0.000 0.512 120 P HA -0.014 nan 4.420 nan 0.000 0.266 120 P C -0.728 176.507 177.300 -0.107 0.000 1.195 120 P CA 0.022 62.965 63.100 -0.262 0.000 0.768 120 P CB 0.339 31.803 31.700 -0.393 0.000 0.838 121 I N 5.129 125.683 120.570 -0.025 0.000 2.517 121 I HA 0.106 4.288 4.170 0.019 0.000 0.285 121 I C -1.522 174.666 176.117 0.118 0.000 1.106 121 I CA -2.464 58.877 61.300 0.068 0.000 1.402 121 I CB -0.548 37.491 38.000 0.066 0.000 1.399 121 I HN 0.275 nan 8.210 nan 0.000 0.535 122 P HA 0.264 nan 4.420 nan 0.000 0.276 122 P C -0.379 177.122 177.300 0.335 0.000 1.244 122 P CA -0.258 63.036 63.100 0.324 0.000 0.801 122 P CB 0.773 32.775 31.700 0.503 0.000 1.006 123 T N -1.626 113.072 114.554 0.240 0.000 2.944 123 T HA 0.761 5.123 4.350 0.019 0.000 0.284 123 T C -0.806 173.955 174.700 0.102 0.000 1.010 123 T CA -0.600 61.480 62.100 -0.034 0.000 1.025 123 T CB 0.859 69.670 68.868 -0.095 0.000 1.079 123 T HN 0.702 nan 8.240 nan 0.000 0.516 124 W N -0.924 120.302 121.300 -0.123 0.000 3.074 124 W HA 0.760 5.426 4.660 0.011 0.000 0.332 124 W C -1.167 175.243 176.519 -0.183 0.000 1.253 124 W CA -0.942 56.204 57.345 -0.332 0.000 1.180 124 W CB 1.034 29.915 29.460 -0.966 0.000 1.445 124 W HN 0.877 nan 8.180 nan 0.000 0.573 125 T N 0.416 115.027 114.554 0.095 0.000 2.802 125 T HA 0.615 4.976 4.350 0.019 0.000 0.311 125 T C -0.872 173.920 174.700 0.153 0.000 1.405 125 T CA -0.128 62.035 62.100 0.105 0.000 1.016 125 T CB 0.958 69.844 68.868 0.031 0.000 1.352 125 T HN 1.220 nan 8.240 nan 0.000 0.498 126 A N 2.001 124.916 122.820 0.159 0.000 2.531 126 A HA 0.391 4.723 4.320 0.019 0.000 0.236 126 A C 1.319 178.983 177.584 0.134 0.000 1.062 126 A CA -0.088 52.046 52.037 0.161 0.000 0.760 126 A CB -0.072 19.014 19.000 0.144 0.000 0.995 126 A HN 0.900 nan 8.150 nan 0.000 0.501 127 L N 3.013 124.323 121.223 0.145 0.000 2.109 127 L HA 0.237 4.589 4.340 0.019 0.000 0.207 127 L C 1.857 178.794 176.870 0.112 0.000 1.086 127 L CA 2.456 57.376 54.840 0.133 0.000 0.760 127 L CB -0.676 41.475 42.059 0.154 0.000 0.910 127 L HN 1.498 nan 8.230 nan 0.000 0.437 128 G N 0.159 109.024 108.800 0.107 0.000 2.179 128 G HA2 -0.355 3.616 3.960 0.019 0.000 0.257 128 G HA3 -0.355 3.616 3.960 0.019 0.000 0.257 128 G C 0.745 175.694 174.900 0.082 0.000 1.010 128 G CA 0.583 45.733 45.100 0.084 0.000 0.736 128 G HN 0.462 nan 8.290 nan 0.000 0.513 129 R N -0.460 120.112 120.500 0.120 0.000 2.776 129 R HA 0.228 4.580 4.340 0.019 0.000 0.391 129 R C 0.537 176.933 176.300 0.160 0.000 1.116 129 R CA -0.295 55.889 56.100 0.140 0.000 1.056 129 R CB 0.312 30.744 30.300 0.220 0.000 1.369 129 R HN 0.145 nan 8.270 nan 0.000 0.590 130 D N 1.344 121.808 120.400 0.106 0.000 2.117 130 D HA -0.125 4.526 4.640 0.019 0.000 0.198 130 D C 1.895 178.237 176.300 0.070 0.000 0.982 130 D CA 1.485 55.534 54.000 0.082 0.000 0.828 130 D CB 0.114 40.952 40.800 0.062 0.000 0.967 130 D HN 0.328 nan 8.370 nan 0.000 0.464 131 A N 0.754 123.612 122.820 0.063 0.000 1.933 131 A HA -0.208 4.124 4.320 0.019 0.000 0.218 131 A C 2.104 179.728 177.584 0.066 0.000 1.175 131 A CA 1.709 53.775 52.037 0.048 0.000 0.628 131 A CB -0.557 18.464 19.000 0.034 0.000 0.814 131 A HN 0.267 nan 8.150 nan 0.000 0.444 132 E N -0.601 119.664 120.200 0.109 0.000 2.031 132 E HA -0.210 4.151 4.350 0.019 0.000 0.193 132 E C 1.928 178.665 176.600 0.229 0.000 0.994 132 E CA 1.493 57.994 56.400 0.169 0.000 0.800 132 E CB -0.202 29.606 29.700 0.179 0.000 0.752 132 E HN 0.435 nan 8.360 nan 0.000 0.447 133 L N 0.893 122.254 121.223 0.231 0.000 2.056 133 L HA -0.104 4.248 4.340 0.019 0.000 0.207 133 L C 2.201 179.025 176.870 -0.075 0.000 1.078 133 L CA 1.415 56.215 54.840 -0.067 0.000 0.749 133 L CB -0.405 41.523 42.059 -0.219 0.000 0.901 133 L HN 0.216 nan 8.230 nan 0.000 0.433 134 L N -0.412 120.800 121.223 -0.020 0.000 2.083 134 L HA -0.234 4.117 4.340 0.019 0.000 0.209 134 L C 2.636 179.491 176.870 -0.024 0.000 1.083 134 L CA 1.680 56.503 54.840 -0.028 0.000 0.752 134 L CB -0.645 41.408 42.059 -0.009 0.000 0.899 134 L HN 0.327 nan 8.230 nan 0.000 0.433 135 K N 0.530 120.931 120.400 0.000 0.000 2.057 135 K HA -0.194 4.138 4.320 0.019 0.000 0.207 135 K C 2.139 178.733 176.600 -0.010 0.000 1.049 135 K CA 1.357 57.644 56.287 0.000 0.000 0.931 135 K CB -0.099 32.412 32.500 0.018 0.000 0.714 135 K HN 0.259 nan 8.250 nan 0.000 0.440 136 A N 1.172 123.989 122.820 -0.004 0.000 1.933 136 A HA -0.104 4.228 4.320 0.019 0.000 0.218 136 A C 2.031 179.561 177.584 -0.089 0.000 1.175 136 A CA 1.230 53.252 52.037 -0.025 0.000 0.628 136 A CB -0.455 18.548 19.000 0.004 0.000 0.814 136 A HN 0.348 nan 8.150 nan 0.000 0.444 137 L N -1.635 119.520 121.223 -0.113 0.000 2.418 137 L HA 0.149 4.501 4.340 0.019 0.000 0.218 137 L C 1.663 178.471 176.870 -0.103 0.000 1.125 137 L CA 0.606 55.355 54.840 -0.152 0.000 0.835 137 L CB -0.240 41.739 42.059 -0.133 0.000 0.953 137 L HN 0.598 nan 8.230 nan 0.000 0.454 138 G N 1.363 110.125 108.800 -0.063 0.000 2.149 138 G HA2 -0.248 3.724 3.960 0.019 0.000 0.235 138 G HA3 -0.248 3.724 3.960 0.019 0.000 0.235 138 G C 0.097 174.978 174.900 -0.031 0.000 1.018 138 G CA 0.432 45.509 45.100 -0.039 0.000 0.728 138 G HN 0.439 nan 8.290 nan 0.000 0.508 139 I N -3.721 116.828 120.570 -0.034 0.000 3.145 139 I HA 0.856 5.037 4.170 0.019 0.000 0.313 139 I C 1.005 177.106 176.117 -0.026 0.000 1.122 139 I CA -0.559 60.723 61.300 -0.030 0.000 0.987 139 I CB 1.789 39.768 38.000 -0.035 0.000 1.236 139 I HN 0.198 nan 8.210 nan 0.000 0.453 140 S N -0.598 115.086 115.700 -0.026 0.000 2.502 140 S HA 0.247 4.729 4.470 0.019 0.000 0.215 140 S C 0.008 174.594 174.600 -0.023 0.000 1.009 140 S CA 0.287 58.474 58.200 -0.021 0.000 0.908 140 S CB -0.490 62.698 63.200 -0.021 0.000 0.801 140 S HN 0.917 nan 8.310 nan 0.000 0.505 141 D N -0.118 120.263 120.400 -0.032 0.000 2.713 141 D HA 0.457 5.108 4.640 0.019 0.000 0.306 141 D C -1.398 174.873 176.300 -0.049 0.000 1.299 141 D CA -0.545 53.434 54.000 -0.035 0.000 0.823 141 D CB 1.015 41.791 40.800 -0.039 0.000 1.353 141 D HN -0.012 nan 8.370 nan 0.000 0.447 142 S N -1.672 113.999 115.700 -0.050 0.000 2.537 142 S HA 0.530 5.012 4.470 0.019 0.000 0.301 142 S C 1.088 175.603 174.600 -0.142 0.000 1.092 142 S CA 0.103 58.264 58.200 -0.066 0.000 1.048 142 S CB 1.014 64.218 63.200 0.007 0.000 1.053 142 S HN 0.590 nan 8.310 nan 0.000 0.501 143 T N 1.493 115.907 114.554 -0.233 0.000 3.007 143 T HA 0.172 4.534 4.350 0.019 0.000 0.270 143 T C 0.143 174.278 174.700 -0.943 0.000 1.107 143 T CA 0.834 62.631 62.100 -0.505 0.000 1.118 143 T CB -0.484 68.074 68.868 -0.516 0.000 0.889 143 T HN 0.411 nan 8.240 nan 0.000 0.506 144 F N 0.569 120.507 119.950 -0.021 0.000 2.603 144 F HA 0.582 5.119 4.527 0.016 0.000 0.317 144 F C -2.719 173.047 175.800 -0.057 0.000 1.066 144 F CA -3.122 54.815 58.000 -0.106 0.000 0.941 144 F CB 1.059 39.979 39.000 -0.134 0.000 1.291 144 F HN -0.310 nan 8.300 nan 0.000 0.472 145 P HA 0.083 nan 4.420 nan 0.000 0.264 145 P C -0.438 177.032 177.300 0.283 0.000 1.183 145 P CA 0.420 63.595 63.100 0.125 0.000 0.763 145 P CB 0.336 32.118 31.700 0.137 0.000 0.807 146 I N 3.808 124.519 120.570 0.235 0.000 2.308 146 I HA 0.125 4.307 4.170 0.019 0.000 0.293 146 I C 0.823 177.104 176.117 0.273 0.000 1.078 146 I CA 0.329 61.782 61.300 0.255 0.000 1.292 146 I CB 0.042 38.139 38.000 0.161 0.000 1.423 146 I HN 0.280 nan 8.210 nan 0.000 0.493 147 E N 6.180 126.593 120.200 0.355 0.000 2.256 147 E HA 0.568 4.929 4.350 0.019 0.000 0.267 147 E C -0.944 175.867 176.600 0.351 0.000 0.892 147 E CA -0.901 55.702 56.400 0.339 0.000 0.775 147 E CB 3.440 33.393 29.700 0.420 0.000 1.207 147 E HN 0.466 nan 8.360 nan 0.000 0.420 148 I N 2.476 123.198 120.570 0.253 0.000 2.378 148 I HA 0.356 4.537 4.170 0.019 0.000 0.291 148 I C -1.505 174.774 176.117 0.270 0.000 0.992 148 I CA -0.569 60.901 61.300 0.283 0.000 1.154 148 I CB 0.573 38.684 38.000 0.185 0.000 1.315 148 I HN 0.537 nan 8.210 nan 0.000 0.448 149 Y N 6.109 126.604 120.300 0.325 0.000 2.409 149 Y HA 0.441 5.006 4.550 0.023 0.000 0.339 149 Y C -0.145 175.955 175.900 0.333 0.000 1.033 149 Y CA -0.650 57.688 58.100 0.397 0.000 1.094 149 Y CB 1.394 40.126 38.460 0.452 0.000 1.210 149 Y HN 0.455 nan 8.280 nan 0.000 0.456 150 H N 3.619 122.892 119.070 0.339 0.000 2.658 150 H HA 0.271 4.846 4.556 0.032 0.000 0.337 150 H C -1.144 174.317 175.328 0.221 0.000 1.009 150 H CA -0.730 55.453 56.048 0.225 0.000 1.231 150 H CB 1.340 31.181 29.762 0.132 0.000 1.508 150 H HN 0.910 nan 8.280 nan 0.000 0.517 151 N N 3.154 121.691 118.700 -0.271 0.000 2.305 151 N HA 0.215 4.967 4.740 0.019 0.000 0.248 151 N C 0.884 176.204 175.510 -0.316 0.000 1.290 151 N CA 0.228 53.135 53.050 -0.238 0.000 0.873 151 N CB 1.305 39.789 38.487 -0.005 0.000 1.261 151 N HN 0.859 nan 8.380 nan 0.000 0.504 152 G N 0.505 108.878 108.800 -0.711 0.000 2.475 152 G HA2 -0.138 3.833 3.960 0.019 0.000 0.198 152 G HA3 -0.138 3.833 3.960 0.019 0.000 0.198 152 G C -2.594 172.252 174.900 -0.089 0.000 2.226 152 G CA -0.049 44.906 45.100 -0.241 0.000 1.626 152 G HN 0.421 nan 8.290 nan 0.000 0.534 153 P HA 0.439 nan 4.420 nan 0.000 0.274 153 P C -0.670 176.626 177.300 -0.007 0.000 1.260 153 P CA 0.013 63.107 63.100 -0.010 0.000 0.793 153 P CB 0.649 32.273 31.700 -0.127 0.000 1.048 154 R N -0.178 120.329 120.500 0.012 0.000 2.670 154 R HA 0.552 4.903 4.340 0.019 0.000 0.289 154 R C -0.346 175.740 176.300 -0.357 0.000 0.965 154 R CA -0.684 55.403 56.100 -0.022 0.000 0.899 154 R CB 1.467 31.855 30.300 0.146 0.000 1.173 154 R HN 0.634 nan 8.270 nan 0.000 0.456 155 H N 1.347 120.514 119.070 0.161 0.000 2.744 155 H HA 0.259 4.833 4.556 0.031 0.000 0.339 155 H C -0.644 174.576 175.328 -0.180 0.000 1.004 155 H CA -0.551 55.450 56.048 -0.080 0.000 1.257 155 H CB 1.928 31.597 29.762 -0.154 0.000 1.552 155 H HN 0.191 nan 8.280 nan 0.000 0.522 156 V N 4.253 124.051 119.914 -0.193 0.000 2.567 156 V HA 0.280 4.412 4.120 0.019 0.000 0.289 156 V C -0.189 175.592 176.094 -0.522 0.000 1.049 156 V CA -0.436 61.759 62.300 -0.176 0.000 0.969 156 V CB 0.736 32.517 31.823 -0.069 0.000 0.995 156 V HN 0.437 nan 8.190 nan 0.000 0.471 157 F N 2.642 122.634 119.950 0.070 0.000 2.467 157 F HA 0.651 5.191 4.527 0.021 0.000 0.336 157 F C -0.108 175.834 175.800 0.237 0.000 1.123 157 F CA -0.755 57.289 58.000 0.073 0.000 0.964 157 F CB 1.995 40.783 39.000 -0.354 0.000 1.136 157 F HN 0.142 nan 8.300 nan 0.000 0.447 158 V N 2.643 122.790 119.914 0.388 0.000 2.444 158 V HA 0.688 4.819 4.120 0.019 0.000 0.294 158 V C 0.234 176.273 176.094 -0.091 0.000 1.022 158 V CA -0.909 61.503 62.300 0.186 0.000 0.850 158 V CB 1.608 33.469 31.823 0.063 0.000 0.992 158 V HN 0.885 nan 8.190 nan 0.000 0.426 159 G N 4.993 113.613 108.800 -0.299 0.000 2.356 159 G HA2 0.612 4.583 3.960 0.019 0.000 0.298 159 G HA3 0.612 4.583 3.960 0.019 0.000 0.298 159 G C -0.869 173.801 174.900 -0.384 0.000 1.145 159 G CA -0.403 44.182 45.100 -0.858 0.000 0.850 159 G HN 0.424 nan 8.290 nan 0.000 0.487 160 L N 3.395 124.407 121.223 -0.351 0.000 2.334 160 L HA 0.418 4.770 4.340 0.019 0.000 0.273 160 L C -1.327 175.488 176.870 -0.092 0.000 1.013 160 L CA -1.900 52.849 54.840 -0.153 0.000 0.816 160 L CB 2.463 44.467 42.059 -0.091 0.000 1.278 160 L HN 0.401 nan 8.230 nan 0.000 0.431 161 P HA -0.005 nan 4.420 nan 0.000 0.245 161 P C -0.028 177.256 177.300 -0.026 0.000 1.206 161 P CA 0.463 63.535 63.100 -0.046 0.000 0.781 161 P CB 0.707 32.373 31.700 -0.057 0.000 0.994 162 S N -2.078 113.607 115.700 -0.025 0.000 2.565 162 S HA 0.374 4.855 4.470 0.019 0.000 0.269 162 S C 0.620 175.210 174.600 -0.017 0.000 1.153 162 S CA -0.780 57.406 58.200 -0.024 0.000 0.835 162 S CB 0.330 63.515 63.200 -0.025 0.000 1.122 162 S HN -0.190 nan 8.310 nan 0.000 0.462 163 I N 0.875 121.432 120.570 -0.023 0.000 2.315 163 I HA -0.127 4.055 4.170 0.019 0.000 0.248 163 I C 2.117 178.230 176.117 -0.008 0.000 1.117 163 I CA 1.539 62.830 61.300 -0.015 0.000 1.404 163 I CB -0.405 37.577 38.000 -0.030 0.000 1.071 163 I HN 0.801 nan 8.210 nan 0.000 0.419 164 D N 0.724 121.118 120.400 -0.011 0.000 2.149 164 D HA -0.180 4.472 4.640 0.019 0.000 0.198 164 D C 2.233 178.536 176.300 0.005 0.000 0.990 164 D CA 1.422 55.420 54.000 -0.003 0.000 0.839 164 D CB 0.056 40.853 40.800 -0.006 0.000 0.948 164 D HN 0.345 nan 8.370 nan 0.000 0.460 165 A N -0.069 122.750 122.820 -0.002 0.000 1.930 165 A HA -0.113 4.219 4.320 0.019 0.000 0.217 165 A C 2.012 179.603 177.584 0.010 0.000 1.175 165 A CA 0.891 52.928 52.037 0.001 0.000 0.627 165 A CB -0.668 18.324 19.000 -0.014 0.000 0.815 165 A HN 0.317 nan 8.150 nan 0.000 0.443 166 L N 0.018 121.248 121.223 0.011 0.000 2.017 166 L HA -0.094 4.258 4.340 0.019 0.000 0.208 166 L C 2.441 179.333 176.870 0.037 0.000 1.073 166 L CA 2.642 57.500 54.840 0.031 0.000 0.745 166 L CB -0.692 41.387 42.059 0.033 0.000 0.894 166 L HN 0.265 nan 8.230 nan 0.000 0.432 167 S N -0.252 115.461 115.700 0.020 0.000 2.419 167 S HA -0.063 4.418 4.470 0.019 0.000 0.233 167 S C 1.930 176.536 174.600 0.010 0.000 1.016 167 S CA 0.909 59.116 58.200 0.010 0.000 0.974 167 S CB -0.479 62.724 63.200 0.006 0.000 0.786 167 S HN 0.645 nan 8.310 nan 0.000 0.492 168 A N 0.804 123.648 122.820 0.040 0.000 2.169 168 A HA 0.289 4.621 4.320 0.019 0.000 0.212 168 A C 0.773 178.443 177.584 0.144 0.000 1.153 168 A CA 0.051 52.151 52.037 0.105 0.000 0.756 168 A CB -0.362 18.686 19.000 0.082 0.000 0.813 168 A HN 0.409 nan 8.150 nan 0.000 0.471 169 L N 0.808 122.055 121.223 0.040 0.000 2.525 169 L HA 0.042 4.393 4.340 0.019 0.000 0.278 169 L C -0.295 176.501 176.870 -0.123 0.000 1.218 169 L CA 0.299 55.141 54.840 0.003 0.000 0.878 169 L CB -0.007 42.040 42.059 -0.019 0.000 1.127 169 L HN 0.375 nan 8.230 nan 0.000 0.492 170 H N 2.065 121.072 119.070 -0.106 0.000 2.607 170 H HA 0.316 4.884 4.556 0.019 0.000 0.248 170 H C -2.206 173.013 175.328 -0.182 0.000 1.355 170 H CA -1.417 54.563 56.048 -0.113 0.000 1.524 170 H CB 0.372 30.100 29.762 -0.057 0.000 1.563 170 H HN 0.386 nan 8.280 nan 0.000 0.509 171 P HA 0.034 nan 4.420 nan 0.000 0.272 171 P C 0.040 177.260 177.300 -0.135 0.000 1.230 171 P CA -0.444 62.471 63.100 -0.309 0.000 0.788 171 P CB 0.898 32.188 31.700 -0.683 0.000 0.949 172 D N 0.178 120.527 120.400 -0.085 0.000 2.393 172 D HA 0.011 4.662 4.640 0.019 0.000 0.232 172 D C 1.017 177.329 176.300 0.021 0.000 1.192 172 D CA -0.062 53.932 54.000 -0.010 0.000 0.882 172 D CB 0.100 40.894 40.800 -0.010 0.000 1.038 172 D HN 0.376 nan 8.370 nan 0.000 0.499 173 H N 4.631 123.686 119.070 -0.026 0.000 2.319 173 H HA -0.109 4.459 4.556 0.020 0.000 0.299 173 H C 1.930 177.277 175.328 0.032 0.000 1.092 173 H CA 2.251 58.302 56.048 0.006 0.000 1.302 173 H CB 0.294 30.072 29.762 0.027 0.000 1.373 173 H HN 0.416 nan 8.280 nan 0.000 0.497 174 R N -0.125 120.333 120.500 -0.070 0.000 2.081 174 R HA -0.093 4.259 4.340 0.019 0.000 0.235 174 R C 2.361 178.632 176.300 -0.048 0.000 1.131 174 R CA 1.276 57.322 56.100 -0.089 0.000 0.960 174 R CB -0.432 29.855 30.300 -0.022 0.000 0.856 174 R HN 0.396 nan 8.270 nan 0.000 0.436 175 A N 0.972 123.789 122.820 -0.006 0.000 1.972 175 A HA -0.083 4.248 4.320 0.019 0.000 0.219 175 A C 2.143 179.799 177.584 0.120 0.000 1.169 175 A CA 1.015 53.076 52.037 0.039 0.000 0.635 175 A CB -0.424 18.602 19.000 0.044 0.000 0.810 175 A HN 0.362 nan 8.150 nan 0.000 0.446 176 L N -0.199 121.068 121.223 0.073 0.000 2.275 176 L HA -0.095 4.257 4.340 0.019 0.000 0.215 176 L C 2.313 179.282 176.870 0.165 0.000 1.119 176 L CA 0.948 55.875 54.840 0.144 0.000 0.790 176 L CB -0.281 41.793 42.059 0.025 0.000 0.919 176 L HN 0.281 nan 8.230 nan 0.000 0.443 177 S N -0.181 115.529 115.700 0.017 0.000 2.507 177 S HA -0.121 4.361 4.470 0.019 0.000 0.235 177 S C 1.536 176.170 174.600 0.058 0.000 0.988 177 S CA 0.746 58.952 58.200 0.011 0.000 0.944 177 S CB -0.320 62.838 63.200 -0.071 0.000 0.762 177 S HN 0.417 nan 8.310 nan 0.000 0.526 178 N N 0.491 119.174 118.700 -0.030 0.000 2.461 178 N HA 0.098 4.849 4.740 0.019 0.000 0.188 178 N C -0.711 174.402 175.510 -0.661 0.000 1.134 178 N CA 0.207 53.055 53.050 -0.337 0.000 0.878 178 N CB -0.044 38.232 38.487 -0.352 0.000 0.972 178 N HN 0.219 nan 8.380 nan 0.000 0.456 179 F N 0.935 120.758 119.950 -0.213 0.000 2.309 179 F HA 0.275 4.805 4.527 0.005 0.000 0.366 179 F C 0.335 176.078 175.800 -0.095 0.000 1.104 179 F CA -0.736 57.159 58.000 -0.175 0.000 1.179 179 F CB 0.135 39.074 39.000 -0.101 0.000 1.437 179 F HN 0.015 nan 8.300 nan 0.000 0.528 180 H N 0.902 119.968 119.070 -0.007 0.000 2.562 180 H HA 0.088 4.649 4.556 0.009 0.000 0.352 180 H C 0.267 175.569 175.328 -0.044 0.000 1.125 180 H CA -0.692 55.335 56.048 -0.035 0.000 1.379 180 H CB 0.688 30.431 29.762 -0.032 0.000 1.464 180 H HN 0.510 nan 8.280 nan 0.000 0.563 181 D N 1.859 122.287 120.400 0.047 0.000 2.697 181 D HA -0.193 4.459 4.640 0.019 0.000 0.235 181 D C -0.863 175.404 176.300 -0.055 0.000 1.167 181 D CA 1.272 55.295 54.000 0.039 0.000 0.656 181 D CB -0.671 40.227 40.800 0.164 0.000 1.025 181 D HN 0.606 nan 8.370 nan 0.000 0.419 182 M N -2.423 116.932 119.600 -0.408 0.000 2.732 182 M HA 0.713 5.204 4.480 0.019 0.000 0.272 182 M C -1.876 174.150 176.300 -0.457 0.000 1.203 182 M CA -0.912 54.212 55.300 -0.294 0.000 0.841 182 M CB 1.570 34.144 32.600 -0.043 0.000 1.685 182 M HN 0.054 nan 8.290 nan 0.000 0.492 183 A N 2.047 124.777 122.820 -0.151 0.000 2.350 183 A HA 0.819 5.151 4.320 0.019 0.000 0.324 183 A C -0.910 176.674 177.584 0.000 0.000 1.118 183 A CA -0.769 51.282 52.037 0.023 0.000 0.783 183 A CB 1.051 20.232 19.000 0.302 0.000 1.236 183 A HN 0.685 nan 8.150 nan 0.000 0.457 184 I N 2.946 123.516 120.570 -0.000 0.000 2.307 184 I HA 0.236 4.418 4.170 0.019 0.000 0.289 184 I C -0.451 175.666 176.117 0.000 0.000 1.021 184 I CA -0.464 60.818 61.300 -0.029 0.000 1.224 184 I CB 0.468 38.457 38.000 -0.018 0.000 1.376 184 I HN 0.539 nan 8.210 nan 0.000 0.470 185 N N 6.107 124.735 118.700 -0.120 0.000 2.446 185 N HA 0.328 5.080 4.740 0.019 0.000 0.265 185 N C -1.011 174.577 175.510 0.130 0.000 0.975 185 N CA -0.291 52.709 53.050 -0.085 0.000 0.928 185 N CB 2.078 40.404 38.487 -0.268 0.000 1.160 185 N HN 0.484 nan 8.380 nan 0.000 0.495 186 C N 3.026 122.429 119.300 0.172 0.000 2.329 186 C HA 0.673 5.145 4.460 0.019 0.000 0.329 186 C C -0.022 175.122 174.990 0.257 0.000 1.275 186 C CA -0.858 58.286 59.018 0.210 0.000 1.726 186 C CB -1.157 26.700 27.740 0.194 0.000 2.291 186 C HN 0.709 nan 8.230 nan 0.000 0.514 187 F N 0.997 121.048 119.950 0.168 0.000 2.588 187 F HA 0.949 5.485 4.527 0.015 0.000 0.314 187 F C -0.361 175.592 175.800 0.255 0.000 1.069 187 F CA -0.899 57.220 58.000 0.199 0.000 0.931 187 F CB 1.213 40.325 39.000 0.187 0.000 1.260 187 F HN 0.740 nan 8.300 nan 0.000 0.465 188 A N 1.321 124.381 122.820 0.401 0.000 2.604 188 A HA 0.957 5.289 4.320 0.019 0.000 0.295 188 A C -0.380 177.356 177.584 0.253 0.000 1.067 188 A CA -0.195 52.018 52.037 0.293 0.000 0.683 188 A CB 1.122 20.170 19.000 0.080 0.000 1.281 188 A HN 2.377 nan 8.150 nan 0.000 0.407 189 G N -0.875 107.865 108.800 -0.099 0.000 2.373 189 G HA2 0.743 4.714 3.960 0.019 0.000 0.250 189 G HA3 0.743 4.714 3.960 0.019 0.000 0.250 189 G C -0.624 173.571 174.900 -1.176 0.000 1.304 189 G CA 0.546 45.212 45.100 -0.723 0.000 0.948 189 G HN 2.660 nan 8.290 nan 0.000 0.474 190 A N -1.918 119.980 122.820 -1.536 0.000 2.582 190 A HA 0.993 5.324 4.320 0.019 0.000 0.297 190 A C 0.961 178.218 177.584 -0.544 0.000 1.059 190 A CA 1.414 52.951 52.037 -0.834 0.000 0.705 190 A CB 0.779 19.567 19.000 -0.353 0.000 1.279 190 A HN 2.889 nan 8.150 nan 0.000 0.404 191 G N 1.693 110.478 108.800 -0.025 0.000 2.565 191 G HA2 -0.297 3.674 3.960 0.019 0.000 0.295 191 G HA3 -0.297 3.674 3.960 0.019 0.000 0.295 191 G C 0.742 175.746 174.900 0.173 0.000 1.165 191 G CA 0.789 45.928 45.100 0.064 0.000 0.977 191 G HN 1.209 nan 8.290 nan 0.000 0.546 192 R N 0.748 121.274 120.500 0.044 0.000 2.310 192 R HA 0.179 4.530 4.340 0.019 0.000 0.202 192 R C 0.389 176.714 176.300 0.041 0.000 0.933 192 R CA 0.245 56.398 56.100 0.088 0.000 1.054 192 R CB 0.182 30.509 30.300 0.045 0.000 0.985 192 R HN 0.193 nan 8.270 nan 0.000 0.489 193 R N 0.254 120.637 120.500 -0.194 0.000 2.409 193 R HA 0.225 4.576 4.340 0.019 0.000 0.313 193 R C -1.458 174.461 176.300 -0.636 0.000 0.953 193 R CA -0.372 55.568 56.100 -0.267 0.000 0.849 193 R CB 1.047 31.208 30.300 -0.231 0.000 1.171 193 R HN -0.043 nan 8.270 nan 0.000 0.458 194 W N 1.679 122.937 121.300 -0.071 0.000 2.936 194 W HA 0.495 5.169 4.660 0.023 0.000 0.338 194 W C 0.372 176.861 176.519 -0.049 0.000 1.121 194 W CA -0.732 56.592 57.345 -0.036 0.000 1.209 194 W CB 1.356 30.787 29.460 -0.049 0.000 1.420 194 W HN 0.031 nan 8.180 nan 0.000 0.516 195 R N 1.438 122.045 120.500 0.179 0.000 2.604 195 R HA 0.732 5.083 4.340 0.019 0.000 0.287 195 R C -0.679 175.719 176.300 0.162 0.000 0.970 195 R CA -0.765 55.396 56.100 0.100 0.000 0.946 195 R CB 2.082 32.408 30.300 0.044 0.000 1.127 195 R HN 0.461 nan 8.270 nan 0.000 0.473 196 S N 1.206 116.947 115.700 0.070 0.000 2.569 196 S HA 0.648 5.130 4.470 0.019 0.000 0.280 196 S C -1.140 173.434 174.600 -0.044 0.000 1.111 196 S CA -0.780 57.458 58.200 0.062 0.000 0.887 196 S CB 1.415 64.634 63.200 0.031 0.000 1.095 196 S HN 0.497 nan 8.310 nan 0.000 0.476 197 R N 2.195 122.647 120.500 -0.079 0.000 2.686 197 R HA 0.540 4.892 4.340 0.019 0.000 0.286 197 R C -1.042 174.973 176.300 -0.474 0.000 0.969 197 R CA -0.803 55.119 56.100 -0.298 0.000 0.898 197 R CB 1.981 32.121 30.300 -0.267 0.000 1.183 197 R HN 0.517 nan 8.270 nan 0.000 0.456 198 M N 3.516 122.716 119.600 -0.668 0.000 2.393 198 M HA 0.500 4.991 4.480 0.019 0.000 0.316 198 M C -1.894 173.933 176.300 -0.788 0.000 1.087 198 M CA -0.604 54.367 55.300 -0.548 0.000 0.937 198 M CB 1.531 33.990 32.600 -0.235 0.000 1.668 198 M HN 0.572 nan 8.290 nan 0.000 0.438 199 F N 1.745 121.697 119.950 0.003 0.000 2.547 199 F HA 0.535 5.071 4.527 0.014 0.000 0.316 199 F C 0.105 175.928 175.800 0.039 0.000 1.121 199 F CA -0.680 57.333 58.000 0.021 0.000 0.911 199 F CB 2.163 41.168 39.000 0.009 0.000 1.179 199 F HN 0.561 nan 8.300 nan 0.000 0.443 200 S N 4.156 119.997 115.700 0.235 0.000 2.397 200 S HA 0.302 4.783 4.470 0.019 0.000 0.190 200 S C -2.177 172.547 174.600 0.206 0.000 1.100 200 S CA -1.012 57.278 58.200 0.151 0.000 1.150 200 S CB 0.856 64.125 63.200 0.115 0.000 1.302 200 S HN 0.295 nan 8.310 nan 0.000 0.417 201 P HA -0.059 nan 4.420 nan 0.000 0.218 201 P C 1.475 178.838 177.300 0.105 0.000 1.148 201 P CA 1.338 64.572 63.100 0.223 0.000 0.822 201 P CB 0.035 31.698 31.700 -0.062 0.000 0.784 202 A N -0.759 122.062 122.820 0.001 0.000 1.940 202 A HA -0.192 4.139 4.320 0.019 0.000 0.219 202 A C 1.457 179.081 177.584 0.066 0.000 1.176 202 A CA 1.469 53.465 52.037 -0.069 0.000 0.631 202 A CB -1.647 17.179 19.000 -0.290 0.000 0.814 202 A HN 0.151 nan 8.150 nan 0.000 0.446 203 Y N -0.702 119.665 120.300 0.112 0.000 2.625 203 Y HA 0.412 4.972 4.550 0.016 0.000 0.285 203 Y C 1.640 177.605 175.900 0.108 0.000 1.168 203 Y CA -0.751 57.408 58.100 0.098 0.000 1.250 203 Y CB -0.662 37.852 38.460 0.091 0.000 1.130 203 Y HN 0.431 nan 8.280 nan 0.000 0.526 204 G N 0.293 109.240 108.800 0.245 0.000 2.160 204 G HA2 -0.207 3.765 3.960 0.019 0.000 0.251 204 G HA3 -0.207 3.765 3.960 0.019 0.000 0.251 204 G C -0.398 174.604 174.900 0.170 0.000 1.008 204 G CA 0.421 45.638 45.100 0.194 0.000 0.724 204 G HN 0.334 nan 8.290 nan 0.000 0.514 205 V N -0.255 119.769 119.914 0.183 0.000 2.686 205 V HA 0.556 4.687 4.120 0.019 0.000 0.306 205 V C 1.290 177.433 176.094 0.082 0.000 1.065 205 V CA 0.052 62.417 62.300 0.109 0.000 0.894 205 V CB 1.946 33.828 31.823 0.099 0.000 1.004 205 V HN 0.282 nan 8.190 nan 0.000 0.424 206 V N 4.288 124.157 119.914 -0.076 0.000 2.237 206 V HA 0.017 4.148 4.120 0.019 0.000 0.245 206 V C 0.904 177.048 176.094 0.083 0.000 1.046 206 V CA 2.053 64.243 62.300 -0.184 0.000 1.007 206 V CB -0.217 31.433 31.823 -0.287 0.000 0.638 206 V HN 0.909 nan 8.190 nan 0.000 0.445 207 E N -0.419 119.790 120.200 0.014 0.000 2.291 207 E HA 0.311 4.672 4.350 0.019 0.000 0.276 207 E C -1.636 174.896 176.600 -0.113 0.000 0.896 207 E CA -0.544 55.809 56.400 -0.079 0.000 0.774 207 E CB 1.803 31.460 29.700 -0.073 0.000 1.227 207 E HN 0.355 nan 8.360 nan 0.000 0.413 208 D N 2.675 122.982 120.400 -0.155 0.000 2.210 208 D HA 0.406 5.057 4.640 0.019 0.000 0.249 208 D C 0.552 176.746 176.300 -0.177 0.000 1.062 208 D CA 0.106 54.027 54.000 -0.130 0.000 0.891 208 D CB 1.687 42.438 40.800 -0.081 0.000 1.186 208 D HN 0.454 nan 8.370 nan 0.000 0.432 209 A N 3.041 125.756 122.820 -0.174 0.000 1.970 209 A HA 0.421 4.752 4.320 0.019 0.000 0.216 209 A C 0.799 178.273 177.584 -0.184 0.000 1.170 209 A CA 1.028 52.963 52.037 -0.170 0.000 0.645 209 A CB -0.055 18.855 19.000 -0.150 0.000 0.816 209 A HN 0.700 nan 8.150 nan 0.000 0.447 210 A N -0.834 121.856 122.820 -0.217 0.000 2.579 210 A HA 0.518 4.849 4.320 0.019 0.000 0.288 210 A C -0.416 177.071 177.584 -0.162 0.000 1.079 210 A CA -0.266 51.643 52.037 -0.214 0.000 0.889 210 A CB 0.038 18.977 19.000 -0.102 0.000 1.439 210 A HN 0.053 nan 8.150 nan 0.000 0.399 211 T N 2.224 116.672 114.554 -0.176 0.000 3.316 211 T HA 0.376 4.737 4.350 0.019 0.000 0.341 211 T C 1.564 176.193 174.700 -0.118 0.000 1.397 211 T CA 0.500 62.539 62.100 -0.101 0.000 1.085 211 T CB 0.818 69.605 68.868 -0.135 0.000 1.160 211 T HN 0.922 nan 8.240 nan 0.000 0.694 212 G N 1.956 110.794 108.800 0.062 0.000 2.422 212 G HA2 -0.198 3.774 3.960 0.019 0.000 0.218 212 G HA3 -0.198 3.774 3.960 0.019 0.000 0.218 212 G C 1.733 176.675 174.900 0.069 0.000 1.140 212 G CA 0.855 46.027 45.100 0.119 0.000 0.775 212 G HN 0.693 nan 8.290 nan 0.000 0.545 213 S N 0.294 116.022 115.700 0.046 0.000 2.555 213 S HA 0.377 4.859 4.470 0.019 0.000 0.230 213 S C 2.184 176.755 174.600 -0.049 0.000 0.978 213 S CA 1.016 59.305 58.200 0.147 0.000 0.934 213 S CB 0.108 63.483 63.200 0.292 0.000 0.766 213 S HN 0.480 nan 8.310 nan 0.000 0.533 214 A N 0.937 123.523 122.820 -0.391 0.000 2.147 214 A HA 0.695 5.027 4.320 0.019 0.000 0.211 214 A C 2.295 179.800 177.584 -0.132 0.000 1.160 214 A CA 0.687 52.491 52.037 -0.389 0.000 0.781 214 A CB -0.859 17.800 19.000 -0.569 0.000 0.842 214 A HN 0.692 nan 8.150 nan 0.000 0.475 215 A N 0.001 122.726 122.820 -0.159 0.000 1.898 215 A HA 0.165 4.497 4.320 0.019 0.000 0.216 215 A C 2.319 179.784 177.584 -0.198 0.000 1.181 215 A CA 1.811 53.732 52.037 -0.194 0.000 0.620 215 A CB -1.241 17.645 19.000 -0.191 0.000 0.819 215 A HN 0.615 nan 8.150 nan 0.000 0.442 216 G N 0.059 108.796 108.800 -0.105 0.000 2.433 216 G HA2 -0.115 3.857 3.960 0.019 0.000 0.216 216 G HA3 -0.115 3.857 3.960 0.019 0.000 0.216 216 G C -0.273 174.502 174.900 -0.208 0.000 1.186 216 G CA 1.225 46.264 45.100 -0.101 0.000 0.779 216 G HN 0.480 nan 8.290 nan 0.000 0.543 217 P HA -0.085 nan 4.420 nan 0.000 0.216 217 P C 1.956 178.645 177.300 -1.019 0.000 1.150 217 P CA 0.525 63.322 63.100 -0.505 0.000 0.843 217 P CB -0.050 31.491 31.700 -0.265 0.000 0.787 218 L N -0.473 120.158 121.223 -0.988 0.000 2.093 218 L HA -0.027 4.325 4.340 0.019 0.000 0.208 218 L C 2.182 178.502 176.870 -0.917 0.000 1.085 218 L CA 1.812 55.883 54.840 -1.282 0.000 0.755 218 L CB -1.522 39.950 42.059 -0.979 0.000 0.904 218 L HN -0.129 nan 8.230 nan 0.000 0.435 219 A N -0.286 122.150 122.820 -0.640 0.000 1.933 219 A HA -0.176 4.156 4.320 0.019 0.000 0.218 219 A C 2.247 179.504 177.584 -0.545 0.000 1.175 219 A CA 2.034 53.752 52.037 -0.531 0.000 0.628 219 A CB -0.816 17.986 19.000 -0.329 0.000 0.814 219 A HN 0.509 nan 8.150 nan 0.000 0.444 220 I N -1.590 118.686 120.570 -0.491 0.000 2.179 220 I HA -0.260 3.921 4.170 0.019 0.000 0.242 220 I C 2.508 178.281 176.117 -0.573 0.000 1.088 220 I CA 1.810 62.850 61.300 -0.433 0.000 1.357 220 I CB -0.524 37.300 38.000 -0.293 0.000 1.051 220 I HN 0.503 nan 8.210 nan 0.000 0.409 221 H N 1.299 119.896 119.070 -0.788 0.000 2.319 221 H HA -0.157 4.412 4.556 0.021 0.000 0.299 221 H C 2.128 177.052 175.328 -0.673 0.000 1.092 221 H CA 1.893 57.526 56.048 -0.690 0.000 1.302 221 H CB -0.179 29.007 29.762 -0.961 0.000 1.373 221 H HN 0.172 nan 8.280 nan 0.000 0.497 222 L N -0.614 120.124 121.223 -0.809 0.000 2.083 222 L HA -0.124 4.228 4.340 0.019 0.000 0.209 222 L C 2.799 179.250 176.870 -0.698 0.000 1.083 222 L CA 0.957 55.290 54.840 -0.844 0.000 0.752 222 L CB -0.585 40.887 42.059 -0.979 0.000 0.899 222 L HN 0.408 nan 8.230 nan 0.000 0.433 223 A N 0.043 122.401 122.820 -0.770 0.000 1.897 223 A HA -0.161 4.171 4.320 0.019 0.000 0.215 223 A C 2.385 179.507 177.584 -0.771 0.000 1.181 223 A CA 1.132 52.613 52.037 -0.927 0.000 0.620 223 A CB -0.404 17.608 19.000 -1.646 0.000 0.821 223 A HN 0.274 nan 8.150 nan 0.000 0.443 224 R N -0.999 119.077 120.500 -0.708 0.000 2.105 224 R HA -0.112 4.240 4.340 0.019 0.000 0.239 224 R C 0.976 176.917 176.300 -0.599 0.000 1.135 224 R CA 1.406 57.194 56.100 -0.520 0.000 0.967 224 R CB -0.303 29.606 30.300 -0.652 0.000 0.861 224 R HN 0.596 nan 8.270 nan 0.000 0.442 225 H N -1.117 117.698 119.070 -0.426 0.000 2.519 225 H HA 0.187 4.753 4.556 0.016 0.000 0.289 225 H C 1.034 176.186 175.328 -0.293 0.000 1.040 225 H CA 0.648 56.474 56.048 -0.369 0.000 1.165 225 H CB 0.714 30.083 29.762 -0.654 0.000 1.462 225 H HN 0.483 nan 8.280 nan 0.000 0.555 226 G N 1.281 109.964 108.800 -0.196 0.000 2.148 226 G HA2 -0.292 3.679 3.960 0.019 0.000 0.254 226 G HA3 -0.292 3.679 3.960 0.019 0.000 0.254 226 G C 1.178 176.031 174.900 -0.079 0.000 0.981 226 G CA 0.310 45.354 45.100 -0.093 0.000 0.670 226 G HN 0.313 nan 8.290 nan 0.000 0.528 227 Q N -0.544 119.159 119.800 -0.161 0.000 2.302 227 Q HA 0.332 4.683 4.340 0.019 0.000 0.202 227 Q C 1.749 177.744 176.000 -0.008 0.000 0.936 227 Q CA 1.551 57.331 55.803 -0.039 0.000 0.886 227 Q CB 0.304 28.998 28.738 -0.073 0.000 0.986 227 Q HN 1.065 nan 8.270 nan 0.000 0.487 228 I N -3.305 117.183 120.570 -0.137 0.000 3.191 228 I HA 0.483 4.665 4.170 0.019 0.000 0.313 228 I C -0.803 175.201 176.117 -0.190 0.000 1.193 228 I CA -1.248 59.980 61.300 -0.120 0.000 0.968 228 I CB 2.342 40.258 38.000 -0.140 0.000 1.262 228 I HN -0.270 nan 8.210 nan 0.000 0.456 229 E N 1.681 121.806 120.200 -0.125 0.000 2.313 229 E HA 0.355 4.716 4.350 0.019 0.000 0.272 229 E C -1.290 175.212 176.600 -0.164 0.000 1.038 229 E CA -0.707 55.635 56.400 -0.097 0.000 0.863 229 E CB 1.095 30.792 29.700 -0.006 0.000 1.060 229 E HN 0.348 nan 8.360 nan 0.000 0.402 230 F N 0.954 120.860 119.950 -0.073 0.000 2.629 230 F HA 0.047 4.584 4.527 0.016 0.000 0.377 230 F C 1.745 177.515 175.800 -0.049 0.000 1.101 230 F CA 1.927 59.883 58.000 -0.072 0.000 1.301 230 F CB 0.338 39.302 39.000 -0.060 0.000 1.062 230 F HN 0.771 nan 8.300 nan 0.000 0.583 231 G N 1.944 110.814 108.800 0.117 0.000 2.225 231 G HA2 -0.334 3.638 3.960 0.019 0.000 0.254 231 G HA3 -0.334 3.638 3.960 0.019 0.000 0.254 231 G C 0.291 175.203 174.900 0.021 0.000 0.988 231 G CA 0.098 45.237 45.100 0.067 0.000 0.625 231 G HN 0.712 nan 8.290 nan 0.000 0.527 232 Q N 2.153 121.946 119.800 -0.011 0.000 2.286 232 Q HA 0.465 4.816 4.340 0.019 0.000 0.267 232 Q C -2.058 173.936 176.000 -0.010 0.000 1.028 232 Q CA -1.588 54.208 55.803 -0.011 0.000 0.901 232 Q CB 0.855 29.574 28.738 -0.031 0.000 1.183 232 Q HN 0.300 nan 8.270 nan 0.000 0.392 233 P HA -0.008 nan 4.420 nan 0.000 0.271 233 P C -1.005 176.329 177.300 0.056 0.000 1.216 233 P CA -0.090 63.037 63.100 0.046 0.000 0.776 233 P CB 0.837 32.583 31.700 0.078 0.000 0.881 234 V N -0.429 119.514 119.914 0.048 0.000 2.960 234 V HA 0.597 4.729 4.120 0.019 0.000 0.315 234 V C -0.416 175.695 176.094 0.029 0.000 1.087 234 V CA -0.992 61.347 62.300 0.065 0.000 0.982 234 V CB 2.296 34.137 31.823 0.029 0.000 1.039 234 V HN 0.378 nan 8.190 nan 0.000 0.437 235 E N 2.624 122.823 120.200 -0.002 0.000 2.158 235 E HA 0.628 4.990 4.350 0.019 0.000 0.271 235 E C -1.291 175.234 176.600 -0.124 0.000 0.911 235 E CA -0.511 55.762 56.400 -0.213 0.000 0.767 235 E CB 2.352 31.916 29.700 -0.226 0.000 1.120 235 E HN 0.684 nan 8.360 nan 0.000 0.405 236 I N 4.032 124.467 120.570 -0.225 0.000 2.382 236 I HA 0.197 4.379 4.170 0.019 0.000 0.285 236 I C -0.887 175.107 176.117 -0.204 0.000 1.007 236 I CA -0.879 60.337 61.300 -0.140 0.000 1.142 236 I CB 1.043 38.942 38.000 -0.168 0.000 1.289 236 I HN 0.253 nan 8.210 nan 0.000 0.453 237 L N 7.287 128.434 121.223 -0.127 0.000 2.265 237 L HA 0.478 4.830 4.340 0.019 0.000 0.289 237 L C -0.420 176.385 176.870 -0.107 0.000 1.033 237 L CA 0.340 55.102 54.840 -0.131 0.000 0.814 237 L CB 1.152 43.152 42.059 -0.099 0.000 1.203 237 L HN 0.654 nan 8.230 nan 0.000 0.423 238 Q N 3.306 123.024 119.800 -0.136 0.000 2.399 238 Q HA 0.602 4.954 4.340 0.019 0.000 0.276 238 Q C 0.584 176.511 176.000 -0.121 0.000 1.098 238 Q CA -0.082 55.640 55.803 -0.134 0.000 0.827 238 Q CB 1.808 30.437 28.738 -0.182 0.000 1.386 238 Q HN 0.956 nan 8.270 nan 0.000 0.443 239 G N 0.714 109.440 108.800 -0.123 0.000 2.143 239 G HA2 -0.245 3.727 3.960 0.019 0.000 0.249 239 G HA3 -0.245 3.727 3.960 0.019 0.000 0.249 239 G C 0.470 175.322 174.900 -0.080 0.000 0.981 239 G CA 0.391 45.425 45.100 -0.111 0.000 0.665 239 G HN 0.472 nan 8.290 nan 0.000 0.528 240 V N 0.187 120.060 119.914 -0.068 0.000 2.307 240 V HA -0.108 4.024 4.120 0.019 0.000 0.245 240 V C 2.590 178.658 176.094 -0.042 0.000 1.045 240 V CA 2.823 65.093 62.300 -0.049 0.000 1.024 240 V CB -0.341 31.457 31.823 -0.042 0.000 0.651 240 V HN 0.485 nan 8.190 nan 0.000 0.449 241 E N 0.534 120.707 120.200 -0.044 0.000 2.268 241 E HA -0.100 4.261 4.350 0.019 0.000 0.195 241 E C 1.763 178.341 176.600 -0.036 0.000 0.995 241 E CA 1.172 57.551 56.400 -0.035 0.000 0.836 241 E CB -0.315 29.364 29.700 -0.036 0.000 0.763 241 E HN 0.864 nan 8.360 nan 0.000 0.491 242 I N -4.386 116.156 120.570 -0.047 0.000 3.875 242 I HA 0.407 4.589 4.170 0.019 0.000 0.329 242 I C 1.063 177.154 176.117 -0.043 0.000 1.295 242 I CA 0.354 61.628 61.300 -0.044 0.000 1.129 242 I CB 0.120 38.086 38.000 -0.056 0.000 1.008 242 I HN 0.083 nan 8.210 nan 0.000 0.413 243 G N 2.359 111.135 108.800 -0.041 0.000 2.136 243 G HA2 -0.226 3.746 3.960 0.019 0.000 0.242 243 G HA3 -0.226 3.746 3.960 0.019 0.000 0.242 243 G C 0.164 175.038 174.900 -0.044 0.000 0.989 243 G CA -0.286 44.792 45.100 -0.036 0.000 0.682 243 G HN 0.387 nan 8.290 nan 0.000 0.522 244 R N 0.190 120.658 120.500 -0.053 0.000 2.886 244 R HA 0.273 4.625 4.340 0.019 0.000 0.306 244 R C -2.701 173.566 176.300 -0.055 0.000 1.300 244 R CA -1.715 54.349 56.100 -0.059 0.000 1.441 244 R CB 0.919 31.173 30.300 -0.077 0.000 1.328 244 R HN 0.362 nan 8.270 nan 0.000 0.629 245 P HA 0.038 nan 4.420 nan 0.000 0.264 245 P C -0.568 176.716 177.300 -0.028 0.000 1.193 245 P CA 0.323 63.399 63.100 -0.041 0.000 0.763 245 P CB 0.923 32.605 31.700 -0.029 0.000 0.810 246 S N 3.107 118.779 115.700 -0.047 0.000 2.672 246 S HA 0.441 4.923 4.470 0.019 0.000 0.291 246 S C -0.295 174.254 174.600 -0.085 0.000 1.145 246 S CA -0.614 57.573 58.200 -0.021 0.000 1.013 246 S CB 0.830 64.003 63.200 -0.045 0.000 1.017 246 S HN 0.296 nan 8.310 nan 0.000 0.487 247 L N 3.932 125.135 121.223 -0.033 0.000 2.280 247 L HA 0.548 4.900 4.340 0.019 0.000 0.287 247 L C -0.435 176.307 176.870 -0.213 0.000 1.023 247 L CA -0.207 54.522 54.840 -0.185 0.000 0.819 247 L CB 0.926 42.888 42.059 -0.162 0.000 1.212 247 L HN 0.457 nan 8.230 nan 0.000 0.420 248 M N 3.689 123.001 119.600 -0.479 0.000 2.268 248 M HA 0.478 4.969 4.480 0.019 0.000 0.344 248 M C -1.126 174.935 176.300 -0.397 0.000 1.106 248 M CA -0.277 54.734 55.300 -0.482 0.000 1.010 248 M CB 1.703 33.826 32.600 -0.794 0.000 1.649 248 M HN 0.248 nan 8.290 nan 0.000 0.443 249 F N 1.711 121.681 119.950 0.033 0.000 2.436 249 F HA 0.785 5.323 4.527 0.019 0.000 0.340 249 F C 0.198 176.005 175.800 0.010 0.000 1.113 249 F CA -0.661 57.356 58.000 0.029 0.000 1.022 249 F CB 1.625 40.661 39.000 0.059 0.000 1.128 249 F HN 0.618 nan 8.300 nan 0.000 0.466 250 A N 3.652 126.536 122.820 0.107 0.000 2.515 250 A HA 0.822 5.153 4.320 0.019 0.000 0.298 250 A C -1.379 176.209 177.584 0.007 0.000 1.059 250 A CA -0.835 51.220 52.037 0.029 0.000 0.698 250 A CB 2.135 21.091 19.000 -0.073 0.000 1.289 250 A HN 0.738 nan 8.150 nan 0.000 0.404 251 K N 0.712 121.110 120.400 -0.002 0.000 2.525 251 K HA 0.705 5.036 4.320 0.019 0.000 0.254 251 K C -1.431 175.163 176.600 -0.012 0.000 0.934 251 K CA -0.361 55.918 56.287 -0.012 0.000 0.802 251 K CB 2.127 34.638 32.500 0.018 0.000 1.295 251 K HN 1.266 nan 8.250 nan 0.000 0.433 252 A N 3.825 126.638 122.820 -0.011 0.000 2.311 252 A HA 0.442 4.774 4.320 0.019 0.000 0.306 252 A C -1.163 176.496 177.584 0.126 0.000 1.189 252 A CA -0.650 51.412 52.037 0.041 0.000 0.791 252 A CB 0.851 19.863 19.000 0.020 0.000 1.172 252 A HN 0.770 nan 8.150 nan 0.000 0.481 253 E N 1.209 121.468 120.200 0.099 0.000 2.191 253 E HA 0.658 5.019 4.350 0.019 0.000 0.274 253 E C 0.569 177.200 176.600 0.051 0.000 0.948 253 E CA 0.183 56.636 56.400 0.087 0.000 0.802 253 E CB 1.966 31.692 29.700 0.044 0.000 1.137 253 E HN 1.296 nan 8.360 nan 0.000 0.397 254 G N 1.985 110.782 108.800 -0.005 0.000 2.358 254 G HA2 -0.113 3.859 3.960 0.019 0.000 0.198 254 G HA3 -0.113 3.859 3.960 0.019 0.000 0.198 254 G C -0.964 173.697 174.900 -0.398 0.000 1.220 254 G CA -0.846 44.177 45.100 -0.128 0.000 1.187 254 G HN 0.337 nan 8.290 nan 0.000 0.544 255 R N -0.704 119.481 120.500 -0.525 0.000 2.855 255 R HA 0.800 5.151 4.340 0.019 0.000 0.266 255 R C 1.443 177.369 176.300 -0.623 0.000 1.034 255 R CA -0.012 55.555 56.100 -0.887 0.000 0.944 255 R CB 0.981 31.026 30.300 -0.425 0.000 1.219 255 R HN 1.244 nan 8.270 nan 0.000 0.474 256 A N 0.896 123.414 122.820 -0.503 0.000 1.940 256 A HA -0.201 4.130 4.320 0.019 0.000 0.219 256 A C 1.492 179.172 177.584 0.160 0.000 1.176 256 A CA 2.085 54.155 52.037 0.056 0.000 0.631 256 A CB -0.455 18.671 19.000 0.209 0.000 0.814 256 A HN 0.759 nan 8.150 nan 0.000 0.446 257 E N -1.408 118.799 120.200 0.011 0.000 2.427 257 E HA -0.070 4.292 4.350 0.019 0.000 0.196 257 E C 0.437 177.026 176.600 -0.018 0.000 1.028 257 E CA 0.999 57.400 56.400 0.001 0.000 0.864 257 E CB -0.017 29.669 29.700 -0.024 0.000 0.813 257 E HN 0.502 nan 8.360 nan 0.000 0.514 258 Q N 0.920 120.700 119.800 -0.032 0.000 3.068 258 Q HA 0.307 4.659 4.340 0.019 0.000 0.209 258 Q C -1.949 174.032 176.000 -0.032 0.000 0.802 258 Q CA 0.017 55.803 55.803 -0.029 0.000 0.848 258 Q CB 0.896 29.607 28.738 -0.044 0.000 1.459 258 Q HN 0.196 nan 8.270 nan 0.000 0.455 259 L N 2.019 123.259 121.223 0.029 0.000 2.326 259 L HA 0.502 4.854 4.340 0.019 0.000 0.278 259 L C 1.200 178.085 176.870 0.025 0.000 1.092 259 L CA 0.112 54.975 54.840 0.038 0.000 0.810 259 L CB 1.395 43.530 42.059 0.126 0.000 1.153 259 L HN 0.817 nan 8.230 nan 0.000 0.439 260 T N -0.960 113.602 114.554 0.014 0.000 2.990 260 T HA 0.191 4.552 4.350 0.019 0.000 0.249 260 T C 0.627 175.335 174.700 0.014 0.000 1.039 260 T CA -0.187 61.918 62.100 0.009 0.000 1.036 260 T CB 0.307 69.174 68.868 -0.001 0.000 0.994 260 T HN 0.491 nan 8.240 nan 0.000 0.489 261 R N 0.204 120.718 120.500 0.023 0.000 2.561 261 R HA 0.573 4.924 4.340 0.019 0.000 0.266 261 R C -2.418 173.896 176.300 0.025 0.000 1.091 261 R CA -0.495 55.615 56.100 0.016 0.000 0.927 261 R CB 2.269 32.576 30.300 0.012 0.000 1.240 261 R HN 0.066 nan 8.270 nan 0.000 0.449 262 V N 3.714 123.636 119.914 0.013 0.000 2.305 262 V HA 0.313 4.444 4.120 0.019 0.000 0.275 262 V C -0.379 175.717 176.094 0.003 0.000 1.020 262 V CA -0.578 61.731 62.300 0.014 0.000 0.811 262 V CB 1.172 33.010 31.823 0.025 0.000 1.031 262 V HN 0.715 nan 8.190 nan 0.000 0.439 263 E N 3.717 123.920 120.200 0.006 0.000 2.197 263 E HA 0.661 5.022 4.350 0.019 0.000 0.281 263 E C -1.517 175.106 176.600 0.038 0.000 0.995 263 E CA -0.388 56.016 56.400 0.007 0.000 0.808 263 E CB 1.950 31.656 29.700 0.009 0.000 1.093 263 E HN 0.438 nan 8.360 nan 0.000 0.394 264 V N 3.632 123.582 119.914 0.061 0.000 2.638 264 V HA 0.415 4.546 4.120 0.019 0.000 0.306 264 V C -0.467 175.742 176.094 0.193 0.000 1.052 264 V CA -0.582 61.805 62.300 0.145 0.000 0.885 264 V CB 1.771 33.701 31.823 0.178 0.000 0.999 264 V HN 0.810 nan 8.190 nan 0.000 0.424 265 S N 2.585 118.461 115.700 0.294 0.000 2.627 265 S HA 1.033 5.514 4.470 0.019 0.000 0.283 265 S C -0.388 174.507 174.600 0.492 0.000 1.127 265 S CA -0.201 58.162 58.200 0.272 0.000 0.863 265 S CB 2.462 65.735 63.200 0.121 0.000 1.121 265 S HN 1.611 nan 8.310 nan 0.000 0.479 266 G N 0.677 109.655 108.800 0.298 0.000 2.523 266 G HA2 0.431 4.402 3.960 0.019 0.000 0.291 266 G HA3 0.431 4.402 3.960 0.019 0.000 0.291 266 G C -1.877 173.086 174.900 0.104 0.000 1.450 266 G CA -0.973 44.349 45.100 0.370 0.000 0.790 266 G HN 0.655 nan 8.290 nan 0.000 0.496 267 N N -0.672 118.115 118.700 0.145 0.000 2.467 267 N HA 0.634 5.386 4.740 0.019 0.000 0.262 267 N C 0.290 175.796 175.510 -0.007 0.000 1.234 267 N CA 0.654 53.737 53.050 0.055 0.000 0.952 267 N CB 1.701 40.241 38.487 0.088 0.000 1.158 267 N HN 1.009 nan 8.380 nan 0.000 0.463 268 G N -1.264 107.522 108.800 -0.024 0.000 2.698 268 G HA2 0.561 4.533 3.960 0.019 0.000 0.293 268 G HA3 0.561 4.533 3.960 0.019 0.000 0.293 268 G C -1.179 173.714 174.900 -0.012 0.000 1.437 268 G CA -0.574 44.505 45.100 -0.035 0.000 0.852 268 G HN 0.426 nan 8.290 nan 0.000 0.499 269 V N -2.158 117.761 119.914 0.009 0.000 3.049 269 V HA 0.827 4.959 4.120 0.019 0.000 0.309 269 V C -0.066 176.054 176.094 0.043 0.000 1.148 269 V CA -1.001 61.313 62.300 0.024 0.000 0.990 269 V CB 1.471 33.320 31.823 0.044 0.000 1.039 269 V HN 0.763 nan 8.190 nan 0.000 0.430 270 T N 3.229 117.804 114.554 0.036 0.000 2.779 270 T HA 0.309 4.670 4.350 0.019 0.000 0.296 270 T C 0.241 174.997 174.700 0.093 0.000 0.938 270 T CA 0.365 62.494 62.100 0.048 0.000 1.119 270 T CB 0.640 69.512 68.868 0.008 0.000 0.891 270 T HN 0.759 nan 8.240 nan 0.000 0.526 271 F N 2.868 122.816 119.950 -0.004 0.000 2.262 271 F HA 0.470 5.009 4.527 0.020 0.000 0.292 271 F C 1.107 176.911 175.800 0.007 0.000 1.081 271 F CA 0.707 58.710 58.000 0.005 0.000 1.355 271 F CB 0.038 39.045 39.000 0.012 0.000 1.069 271 F HN 0.691 nan 8.300 nan 0.000 0.506 272 G N -0.198 108.522 108.800 -0.133 0.000 2.495 272 G HA2 0.553 4.524 3.960 0.019 0.000 0.294 272 G HA3 0.553 4.524 3.960 0.019 0.000 0.294 272 G C -1.793 173.052 174.900 -0.091 0.000 1.397 272 G CA -0.785 44.186 45.100 -0.215 0.000 0.790 272 G HN 0.433 nan 8.290 nan 0.000 0.486 273 R N -1.271 119.130 120.500 -0.165 0.000 2.692 273 R HA 0.843 5.194 4.340 0.019 0.000 0.269 273 R C -0.274 175.725 176.300 -0.501 0.000 1.030 273 R CA -0.359 55.540 56.100 -0.334 0.000 0.882 273 R CB 1.476 31.649 30.300 -0.213 0.000 1.250 273 R HN 1.934 nan 8.270 nan 0.000 0.465 274 G N -0.080 108.111 108.800 -1.015 0.000 2.494 274 G HA2 0.481 4.452 3.960 0.019 0.000 0.308 274 G HA3 0.481 4.452 3.960 0.019 0.000 0.308 274 G C -1.655 172.901 174.900 -0.573 0.000 1.263 274 G CA -0.184 44.518 45.100 -0.663 0.000 0.840 274 G HN 0.588 nan 8.290 nan 0.000 0.479 275 T N -0.283 114.246 114.554 -0.042 0.000 2.909 275 T HA 0.643 5.004 4.350 0.019 0.000 0.299 275 T C -0.653 174.251 174.700 0.341 0.000 1.073 275 T CA -0.337 61.868 62.100 0.174 0.000 0.999 275 T CB 1.039 69.960 68.868 0.089 0.000 1.098 275 T HN 1.041 nan 8.240 nan 0.000 0.477 276 I N 1.974 122.777 120.570 0.389 0.000 2.797 276 I HA 0.669 4.850 4.170 0.019 0.000 0.307 276 I C 1.187 177.442 176.117 0.230 0.000 1.033 276 I CA -1.122 60.368 61.300 0.316 0.000 1.071 276 I CB 1.953 40.164 38.000 0.352 0.000 1.255 276 I HN 0.408 nan 8.210 nan 0.000 0.445 277 V N 1.342 121.356 119.914 0.168 0.000 3.573 277 V HA 0.211 4.343 4.120 0.019 0.000 0.270 277 V C 0.283 176.458 176.094 0.135 0.000 1.221 277 V CA 0.506 62.882 62.300 0.126 0.000 1.163 277 V CB -1.473 30.405 31.823 0.091 0.000 0.847 277 V HN 0.691 nan 8.190 nan 0.000 0.468 278 L N 0.000 121.329 121.223 0.177 0.000 2.949 278 L HA 0.000 4.351 4.340 0.019 0.000 0.249 278 L CA 0.000 54.956 54.840 0.194 0.000 0.813 278 L CB 0.000 42.115 42.059 0.094 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502