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 2o34_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLPXQHVHTS PVRDYRNRCA RREGETVFQV VVEETDLRVT ALAELATPXA DATA SEQUENCE AYVGELRAQL KVWXEFQPAF RHSLVPVEVP EGAPEVVRRX AHGARLVGVG DATA SEQUENCE PFAAVAGTIA QXVAERFVDV SPELIVENGG DLYLYSERDR VVGILPDPAS DATA SEQUENCE GDXVGILVRA GTAPVSLCGS SARIGHSLSL GDGDLAVVRA RDASLADAAA DATA SEQUENCE TAFGNXLRRA DDVAAVTERA AQLASIGIEG VYAQCGGRIG IWGDXELAV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.594 174.600 -0.011 0.000 1.055 0 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 0 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 1 L N 2.674 123.888 121.223 -0.014 0.000 2.343 1 L HA 0.611 4.949 4.340 -0.003 0.000 0.275 1 L C -2.108 174.752 176.870 -0.016 0.000 1.056 1 L CA -1.906 52.923 54.840 -0.018 0.000 0.804 1 L CB 1.850 43.896 42.059 -0.021 0.000 1.203 1 L HN 0.495 nan 8.230 nan 0.000 0.440 5 H N 2.814 121.829 119.070 -0.092 0.000 3.070 5 H HA 0.251 4.807 4.556 -0.001 0.000 0.313 5 H C -0.693 174.554 175.328 -0.136 0.000 0.997 5 H CA 0.749 56.713 56.048 -0.140 0.000 1.438 5 H CB 0.665 30.313 29.762 -0.191 0.000 1.455 5 H HN 0.396 nan 8.280 nan 0.000 0.575 6 V N 4.547 124.197 119.914 -0.440 0.000 2.417 6 V HA 0.254 4.372 4.120 -0.003 0.000 0.291 6 V C -0.709 175.037 176.094 -0.579 0.000 1.024 6 V CA -0.928 61.117 62.300 -0.426 0.000 0.861 6 V CB 1.186 32.911 31.823 -0.164 0.000 0.985 6 V HN 0.808 nan 8.190 nan 0.000 0.436 7 H N 3.947 122.735 119.070 -0.470 0.000 2.886 7 H HA 0.564 5.118 4.556 -0.002 0.000 0.329 7 H C 0.846 176.103 175.328 -0.118 0.000 1.044 7 H CA 1.254 57.136 56.048 -0.277 0.000 1.456 7 H CB 0.858 30.519 29.762 -0.168 0.000 1.464 7 H HN 1.100 nan 8.280 nan 0.000 0.573 8 T N -0.618 113.962 114.554 0.043 0.000 2.883 8 T HA 0.516 4.864 4.350 -0.003 0.000 0.296 8 T C -0.257 174.470 174.700 0.046 0.000 1.117 8 T CA -1.187 60.931 62.100 0.030 0.000 1.006 8 T CB 1.337 70.207 68.868 0.002 0.000 1.191 8 T HN 0.514 nan 8.240 nan 0.000 0.508 9 S N 1.632 117.347 115.700 0.025 0.000 2.499 9 S HA 0.657 5.125 4.470 -0.003 0.000 0.279 9 S C -2.409 172.193 174.600 0.002 0.000 1.219 9 S CA -1.012 57.200 58.200 0.019 0.000 1.062 9 S CB 0.155 63.363 63.200 0.014 0.000 0.978 9 S HN 0.805 nan 8.310 nan 0.000 0.489 10 P HA 0.224 nan 4.420 nan 0.000 0.281 10 P C 1.117 178.399 177.300 -0.031 0.000 1.249 10 P CA -0.828 62.254 63.100 -0.030 0.000 0.810 10 P CB 1.329 33.000 31.700 -0.049 0.000 1.008 11 V N 0.756 120.645 119.914 -0.042 0.000 2.725 11 V HA 0.182 4.300 4.120 -0.003 0.000 0.247 11 V C 0.758 176.825 176.094 -0.045 0.000 1.058 11 V CA 0.851 63.131 62.300 -0.032 0.000 1.080 11 V CB -0.625 31.184 31.823 -0.024 0.000 0.713 11 V HN 0.340 nan 8.190 nan 0.000 0.465 12 R N 0.939 121.375 120.500 -0.107 0.000 2.514 12 R HA 0.595 4.933 4.340 -0.003 0.000 0.301 12 R C -1.184 174.968 176.300 -0.246 0.000 0.962 12 R CA -0.156 55.825 56.100 -0.198 0.000 0.882 12 R CB 1.481 31.547 30.300 -0.389 0.000 1.143 12 R HN 0.303 nan 8.270 nan 0.000 0.452 13 D N 2.443 122.738 120.400 -0.175 0.000 2.714 13 D HA 0.055 4.693 4.640 -0.003 0.000 0.264 13 D C -0.295 176.036 176.300 0.050 0.000 1.231 13 D CA -0.281 53.660 54.000 -0.098 0.000 0.802 13 D CB 0.163 40.947 40.800 -0.026 0.000 1.319 13 D HN 0.621 nan 8.370 nan 0.000 0.528 14 Y N 0.555 120.857 120.300 0.005 0.000 2.749 14 Y HA 0.027 4.576 4.550 -0.002 0.000 0.321 14 Y C 1.081 176.986 175.900 0.009 0.000 1.195 14 Y CA -0.064 58.039 58.100 0.006 0.000 1.338 14 Y CB 0.083 38.546 38.460 0.005 0.000 1.017 14 Y HN -0.130 nan 8.280 nan 0.000 0.517 15 R N 1.341 121.923 120.500 0.137 0.000 2.345 15 R HA -0.001 4.337 4.340 -0.003 0.000 0.331 15 R C 0.188 176.535 176.300 0.078 0.000 1.067 15 R CA 0.040 56.192 56.100 0.086 0.000 0.962 15 R CB 0.015 30.346 30.300 0.053 0.000 0.987 15 R HN 0.467 nan 8.270 nan 0.000 0.451 16 N N 1.811 120.551 118.700 0.066 0.000 2.461 16 N HA -0.070 4.669 4.740 -0.003 0.000 0.188 16 N C 1.395 176.925 175.510 0.035 0.000 1.134 16 N CA 0.142 53.221 53.050 0.049 0.000 0.878 16 N CB 0.335 38.843 38.487 0.034 0.000 0.972 16 N HN 0.527 nan 8.380 nan 0.000 0.456 17 R N -0.453 120.067 120.500 0.033 0.000 2.167 17 R HA 0.212 4.550 4.340 -0.003 0.000 0.195 17 R C 0.640 176.955 176.300 0.025 0.000 1.027 17 R CA 0.027 56.142 56.100 0.025 0.000 1.114 17 R CB -0.667 29.646 30.300 0.022 0.000 1.075 17 R HN 0.036 nan 8.270 nan 0.000 0.538 18 C N 2.864 122.181 119.300 0.028 0.000 3.139 18 C HA -0.152 4.306 4.460 -0.003 0.000 0.246 18 C C 1.250 176.253 174.990 0.022 0.000 1.420 18 C CA 0.333 59.366 59.018 0.026 0.000 2.166 18 C CB -2.321 25.435 27.740 0.026 0.000 1.420 18 C HN 0.682 nan 8.230 nan 0.000 0.484 19 A N 1.454 124.286 122.820 0.020 0.000 3.369 19 A HA 0.836 5.154 4.320 -0.003 0.000 0.186 19 A C 1.401 178.995 177.584 0.018 0.000 1.849 19 A CA 0.753 52.801 52.037 0.017 0.000 0.881 19 A CB -0.026 18.983 19.000 0.014 0.000 1.850 19 A HN 0.680 nan 8.150 nan 0.000 0.656 20 R N -1.197 119.313 120.500 0.016 0.000 2.020 20 R HA -0.250 4.089 4.340 -0.003 0.000 0.156 20 R C -0.166 176.146 176.300 0.020 0.000 0.936 20 R CA 2.469 58.579 56.100 0.017 0.000 0.681 20 R CB -1.274 29.036 30.300 0.016 0.000 0.560 20 R HN 0.779 nan 8.270 nan 0.000 0.328 21 R N 1.478 121.992 120.500 0.023 0.000 2.521 21 R HA 0.186 4.524 4.340 -0.003 0.000 0.295 21 R C 0.755 177.072 176.300 0.029 0.000 1.183 21 R CA -0.216 55.900 56.100 0.027 0.000 0.957 21 R CB 1.358 31.676 30.300 0.030 0.000 1.171 21 R HN 0.448 nan 8.270 nan 0.000 0.494 22 E N 1.334 121.553 120.200 0.030 0.000 2.413 22 E HA 0.040 4.389 4.350 -0.003 0.000 0.203 22 E C 0.678 177.304 176.600 0.043 0.000 0.957 22 E CA -0.087 56.334 56.400 0.034 0.000 0.950 22 E CB 0.555 30.274 29.700 0.031 0.000 0.957 22 E HN 0.513 nan 8.360 nan 0.000 0.497 23 G N 2.071 110.895 108.800 0.041 0.000 2.346 23 G HA2 0.087 4.045 3.960 -0.003 0.000 0.275 23 G HA3 0.087 4.045 3.960 -0.003 0.000 0.275 23 G C -0.643 174.294 174.900 0.060 0.000 1.190 23 G CA -0.136 44.993 45.100 0.048 0.000 1.015 23 G HN 0.034 nan 8.290 nan 0.000 0.441 24 E N 1.501 121.746 120.200 0.076 0.000 2.197 24 E HA 0.369 4.718 4.350 -0.003 0.000 0.281 24 E C 0.128 176.792 176.600 0.107 0.000 0.995 24 E CA -0.266 56.188 56.400 0.089 0.000 0.808 24 E CB 1.493 31.255 29.700 0.103 0.000 1.093 24 E HN 0.380 nan 8.360 nan 0.000 0.394 25 T N 1.831 116.460 114.554 0.124 0.000 2.943 25 T HA 0.547 4.895 4.350 -0.003 0.000 0.284 25 T C -1.016 173.775 174.700 0.152 0.000 1.015 25 T CA -0.629 61.570 62.100 0.165 0.000 1.042 25 T CB 0.860 69.851 68.868 0.205 0.000 1.055 25 T HN 0.154 nan 8.240 nan 0.000 0.500 26 V N 5.488 125.494 119.914 0.154 0.000 2.577 26 V HA 0.764 4.882 4.120 -0.003 0.000 0.303 26 V C -0.852 175.309 176.094 0.111 0.000 1.042 26 V CA -0.829 61.479 62.300 0.013 0.000 0.872 26 V CB 0.961 32.813 31.823 0.048 0.000 0.998 26 V HN 0.901 nan 8.190 nan 0.000 0.423 27 F N 0.909 120.869 119.950 0.018 0.000 2.685 27 F HA 0.736 5.261 4.527 -0.003 0.000 0.315 27 F C -0.719 175.083 175.800 0.003 0.000 1.126 27 F CA -1.115 56.888 58.000 0.006 0.000 0.950 27 F CB 1.998 40.993 39.000 -0.010 0.000 1.360 27 F HN 0.505 nan 8.300 nan 0.000 0.469 28 Q N 1.655 121.605 119.800 0.250 0.000 2.316 28 Q HA 0.703 5.041 4.340 -0.003 0.000 0.264 28 Q C -2.084 174.039 176.000 0.206 0.000 0.987 28 Q CA -0.866 55.019 55.803 0.138 0.000 0.852 28 Q CB 2.261 31.055 28.738 0.093 0.000 1.287 28 Q HN 0.748 nan 8.270 nan 0.000 0.448 29 V N 4.444 124.443 119.914 0.142 0.000 2.378 29 V HA 0.427 4.546 4.120 -0.003 0.000 0.288 29 V C -0.716 175.421 176.094 0.073 0.000 1.016 29 V CA -0.748 61.626 62.300 0.124 0.000 0.840 29 V CB 1.409 33.308 31.823 0.126 0.000 0.994 29 V HN 0.619 nan 8.190 nan 0.000 0.431 30 V N 6.806 126.757 119.914 0.062 0.000 2.483 30 V HA 0.688 4.807 4.120 -0.003 0.000 0.297 30 V C -0.859 175.260 176.094 0.042 0.000 1.027 30 V CA -0.188 62.141 62.300 0.048 0.000 0.855 30 V CB 2.042 33.891 31.823 0.043 0.000 0.995 30 V HN 0.630 nan 8.190 nan 0.000 0.424 31 V N 6.408 126.345 119.914 0.039 0.000 2.445 31 V HA 0.526 4.644 4.120 -0.003 0.000 0.283 31 V C 0.381 176.497 176.094 0.036 0.000 1.014 31 V CA -0.268 62.054 62.300 0.036 0.000 0.852 31 V CB 0.733 32.577 31.823 0.035 0.000 1.021 31 V HN 1.058 nan 8.190 nan 0.000 0.435 32 E N 2.694 122.915 120.200 0.035 0.000 3.296 32 E HA -0.325 4.023 4.350 -0.003 0.000 0.422 32 E C 1.561 178.184 176.600 0.038 0.000 1.557 32 E CA 2.159 58.580 56.400 0.036 0.000 1.302 32 E CB -0.493 29.230 29.700 0.039 0.000 1.497 32 E HN 0.939 nan 8.360 nan 0.000 0.467 33 E N 0.693 120.919 120.200 0.044 0.000 2.474 33 E HA 0.065 4.414 4.350 -0.003 0.000 0.195 33 E C -0.323 176.306 176.600 0.048 0.000 1.039 33 E CA 0.545 56.973 56.400 0.047 0.000 0.881 33 E CB 0.383 30.115 29.700 0.053 0.000 0.970 33 E HN 0.237 nan 8.360 nan 0.000 0.486 34 T N 2.201 116.782 114.554 0.045 0.000 2.749 34 T HA 0.204 4.552 4.350 -0.003 0.000 0.295 34 T C -0.849 173.873 174.700 0.037 0.000 0.936 34 T CA -0.213 61.911 62.100 0.040 0.000 1.060 34 T CB 0.953 69.841 68.868 0.034 0.000 0.904 34 T HN 0.041 nan 8.240 nan 0.000 0.500 35 D N 3.924 124.344 120.400 0.034 0.000 2.469 35 D HA 0.362 5.000 4.640 -0.003 0.000 0.251 35 D C -0.729 175.586 176.300 0.025 0.000 1.173 35 D CA -0.485 53.534 54.000 0.031 0.000 0.882 35 D CB 0.591 41.408 40.800 0.029 0.000 1.129 35 D HN 0.362 nan 8.370 nan 0.000 0.549 36 L N 2.588 123.826 121.223 0.026 0.000 2.331 36 L HA 0.591 4.929 4.340 -0.003 0.000 0.275 36 L C 0.529 177.388 176.870 -0.018 0.000 1.022 36 L CA -1.001 53.844 54.840 0.008 0.000 0.812 36 L CB 2.098 44.165 42.059 0.013 0.000 1.257 36 L HN 0.130 nan 8.230 nan 0.000 0.435 37 R N 1.917 122.389 120.500 -0.047 0.000 2.360 37 R HA 0.664 5.003 4.340 -0.003 0.000 0.318 37 R C -1.695 174.499 176.300 -0.177 0.000 0.950 37 R CA -0.454 55.590 56.100 -0.093 0.000 0.837 37 R CB 1.594 31.865 30.300 -0.047 0.000 1.165 37 R HN 0.462 nan 8.270 nan 0.000 0.458 38 V N 3.292 122.979 119.914 -0.380 0.000 2.540 38 V HA 0.402 4.520 4.120 -0.003 0.000 0.302 38 V C -0.303 175.445 176.094 -0.576 0.000 1.035 38 V CA -0.735 61.249 62.300 -0.526 0.000 0.873 38 V CB 2.188 33.523 31.823 -0.814 0.000 0.992 38 V HN 0.770 nan 8.190 nan 0.000 0.428 39 T N 4.097 118.460 114.554 -0.319 0.000 2.772 39 T HA 0.801 5.149 4.350 -0.003 0.000 0.288 39 T C -0.007 174.612 174.700 -0.135 0.000 0.994 39 T CA -0.201 61.777 62.100 -0.203 0.000 0.951 39 T CB 1.439 70.216 68.868 -0.151 0.000 0.933 39 T HN 1.012 nan 8.240 nan 0.000 0.447 40 A N 2.435 125.232 122.820 -0.040 0.000 2.530 40 A HA 0.799 5.118 4.320 -0.003 0.000 0.288 40 A C 0.397 178.038 177.584 0.095 0.000 1.172 40 A CA -0.778 51.297 52.037 0.063 0.000 0.733 40 A CB 0.890 20.000 19.000 0.184 0.000 1.320 40 A HN 0.777 nan 8.150 nan 0.000 0.419 41 L N -0.141 121.135 121.223 0.088 0.000 2.567 41 L HA 0.408 4.746 4.340 -0.003 0.000 0.225 41 L C 0.871 177.789 176.870 0.080 0.000 1.119 41 L CA 0.979 55.863 54.840 0.074 0.000 0.871 41 L CB 0.097 42.186 42.059 0.051 0.000 1.036 41 L HN 0.801 nan 8.230 nan 0.000 0.459 42 A N -0.357 122.525 122.820 0.104 0.000 2.569 42 A HA 0.580 4.899 4.320 -0.003 0.000 0.290 42 A C -1.035 176.586 177.584 0.062 0.000 1.136 42 A CA -0.569 51.509 52.037 0.068 0.000 0.710 42 A CB 1.022 20.050 19.000 0.047 0.000 1.303 42 A HN 0.088 nan 8.150 nan 0.000 0.413 43 E N 0.434 120.600 120.200 -0.056 0.000 2.089 43 E HA 0.483 4.832 4.350 -0.003 0.000 0.284 43 E C -0.608 175.780 176.600 -0.354 0.000 1.023 43 E CA 0.076 56.320 56.400 -0.260 0.000 0.819 43 E CB 0.634 30.211 29.700 -0.205 0.000 1.076 43 E HN 0.474 nan 8.360 nan 0.000 0.396 44 L N 2.147 122.989 121.223 -0.635 0.000 3.298 44 L HA 0.288 4.627 4.340 -0.003 0.000 0.296 44 L C 1.658 178.216 176.870 -0.519 0.000 1.237 44 L CA -0.099 54.483 54.840 -0.429 0.000 1.038 44 L CB 0.370 42.269 42.059 -0.267 0.000 1.423 44 L HN 0.558 nan 8.230 nan 0.000 0.605 45 A N 0.698 122.996 122.820 -0.871 0.000 1.873 45 A HA -0.229 4.090 4.320 -0.003 0.000 0.218 45 A C 2.287 179.759 177.584 -0.186 0.000 1.193 45 A CA 2.860 54.635 52.037 -0.436 0.000 0.629 45 A CB -0.792 17.956 19.000 -0.420 0.000 0.826 45 A HN 0.377 nan 8.150 nan 0.000 0.447 46 T N 0.723 115.167 114.554 -0.183 0.000 2.595 46 T HA -0.041 4.307 4.350 -0.003 0.000 0.264 46 T C -0.836 173.849 174.700 -0.024 0.000 1.058 46 T CA 1.294 63.347 62.100 -0.079 0.000 1.166 46 T CB -1.569 67.259 68.868 -0.068 0.000 0.863 46 T HN 0.524 nan 8.240 nan 0.000 0.415 50 A N -0.661 122.230 122.820 0.119 0.000 1.902 50 A HA -0.020 4.298 4.320 -0.003 0.000 0.217 50 A C 1.960 179.664 177.584 0.201 0.000 1.181 50 A CA 2.132 54.251 52.037 0.137 0.000 0.623 50 A CB -0.819 18.263 19.000 0.136 0.000 0.818 50 A HN 1.105 nan 8.150 nan 0.000 0.443 51 Y N 0.551 120.929 120.300 0.131 0.000 2.200 51 Y HA -0.139 4.409 4.550 -0.003 0.000 0.290 51 Y C 2.459 178.419 175.900 0.101 0.000 1.137 51 Y CA 1.481 59.666 58.100 0.142 0.000 1.163 51 Y CB -0.520 38.103 38.460 0.273 0.000 0.988 51 Y HN 0.065 nan 8.280 nan 0.000 0.518 52 V N -0.122 119.814 119.914 0.037 0.000 2.295 52 V HA -0.278 3.840 4.120 -0.003 0.000 0.246 52 V C 2.658 178.714 176.094 -0.063 0.000 1.049 52 V CA 1.945 64.204 62.300 -0.069 0.000 1.024 52 V CB -1.587 30.247 31.823 0.019 0.000 0.648 52 V HN 0.591 nan 8.190 nan 0.000 0.447 53 G N -0.603 108.197 108.800 0.000 0.000 2.476 53 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.218 53 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.218 53 G C 1.542 176.434 174.900 -0.014 0.000 1.164 53 G CA 1.196 46.300 45.100 0.008 0.000 0.768 53 G HN 0.604 nan 8.290 nan 0.000 0.560 54 E N 0.054 120.237 120.200 -0.028 0.000 2.047 54 E HA -0.060 4.288 4.350 -0.003 0.000 0.191 54 E C 2.576 179.115 176.600 -0.102 0.000 0.987 54 E CA 0.563 56.940 56.400 -0.039 0.000 0.799 54 E CB -0.230 29.479 29.700 0.015 0.000 0.752 54 E HN 0.467 nan 8.360 nan 0.000 0.449 55 L N 0.322 121.409 121.223 -0.226 0.000 2.042 55 L HA -0.186 4.153 4.340 -0.003 0.000 0.210 55 L C 2.880 179.694 176.870 -0.093 0.000 1.076 55 L CA 1.352 56.063 54.840 -0.214 0.000 0.749 55 L CB -0.423 41.444 42.059 -0.321 0.000 0.893 55 L HN 0.121 nan 8.230 nan 0.000 0.432 56 R N -0.117 120.347 120.500 -0.060 0.000 2.081 56 R HA -0.136 4.202 4.340 -0.003 0.000 0.235 56 R C 2.473 178.790 176.300 0.029 0.000 1.131 56 R CA 1.333 57.435 56.100 0.005 0.000 0.960 56 R CB -0.516 29.794 30.300 0.016 0.000 0.856 56 R HN 0.357 nan 8.270 nan 0.000 0.436 57 A N 1.144 123.973 122.820 0.015 0.000 1.908 57 A HA -0.253 4.066 4.320 -0.003 0.000 0.218 57 A C 2.048 179.656 177.584 0.041 0.000 1.181 57 A CA 1.425 53.479 52.037 0.029 0.000 0.627 57 A CB -0.433 18.578 19.000 0.019 0.000 0.818 57 A HN 0.360 nan 8.150 nan 0.000 0.445 58 Q N -0.676 119.137 119.800 0.023 0.000 2.124 58 Q HA -0.071 4.268 4.340 -0.003 0.000 0.202 58 Q C 2.081 178.134 176.000 0.087 0.000 0.977 58 Q CA 1.375 57.200 55.803 0.037 0.000 0.850 58 Q CB -0.280 28.450 28.738 -0.014 0.000 0.901 58 Q HN 0.691 nan 8.270 nan 0.000 0.429 59 L N 0.621 121.895 121.223 0.085 0.000 2.027 59 L HA -0.206 4.132 4.340 -0.003 0.000 0.206 59 L C 2.522 179.517 176.870 0.209 0.000 1.074 59 L CA 1.300 56.239 54.840 0.166 0.000 0.745 59 L CB -0.402 41.771 42.059 0.189 0.000 0.898 59 L HN 0.164 nan 8.230 nan 0.000 0.433 60 K N 0.199 120.689 120.400 0.149 0.000 2.044 60 K HA -0.203 4.116 4.320 -0.003 0.000 0.210 60 K C 1.913 178.575 176.600 0.103 0.000 1.049 60 K CA 2.001 58.357 56.287 0.116 0.000 0.927 60 K CB -0.214 32.334 32.500 0.079 0.000 0.713 60 K HN 0.067 nan 8.250 nan 0.000 0.443 61 V N 0.904 120.880 119.914 0.105 0.000 2.295 61 V HA -0.189 3.929 4.120 -0.003 0.000 0.246 61 V C 1.756 177.926 176.094 0.128 0.000 1.049 61 V CA 1.400 63.755 62.300 0.091 0.000 1.024 61 V CB -0.710 31.161 31.823 0.079 0.000 0.648 61 V HN 0.452 nan 8.190 nan 0.000 0.447 65 F N 2.367 122.130 119.950 -0.313 0.000 2.187 65 F HA 0.193 4.719 4.527 -0.003 0.000 0.295 65 F C 1.017 176.533 175.800 -0.473 0.000 1.091 65 F CA 1.369 59.113 58.000 -0.426 0.000 1.308 65 F CB 0.483 39.104 39.000 -0.631 0.000 1.030 65 F HN -0.162 nan 8.300 nan 0.000 0.487 66 Q N 0.988 120.355 119.800 -0.723 0.000 2.644 66 Q HA 0.234 4.573 4.340 -0.003 0.000 0.245 66 Q C -2.082 173.794 176.000 -0.208 0.000 1.064 66 Q CA -1.955 53.484 55.803 -0.607 0.000 0.860 66 Q CB 1.099 29.411 28.738 -0.709 0.000 1.145 66 Q HN 0.058 nan 8.270 nan 0.000 0.515 67 P HA -0.153 nan 4.420 nan 0.000 0.219 67 P C 0.536 177.845 177.300 0.015 0.000 1.146 67 P CA 1.152 64.223 63.100 -0.049 0.000 0.808 67 P CB 0.309 31.977 31.700 -0.054 0.000 0.779 68 A N -2.345 120.492 122.820 0.029 0.000 2.208 68 A HA -0.006 4.312 4.320 -0.003 0.000 0.209 68 A C 1.804 179.460 177.584 0.120 0.000 1.161 68 A CA 0.130 52.205 52.037 0.064 0.000 0.782 68 A CB -1.488 17.536 19.000 0.041 0.000 0.816 68 A HN 0.110 nan 8.150 nan 0.000 0.477 69 F N 0.967 120.928 119.950 0.019 0.000 2.113 69 F HA -0.145 4.380 4.527 -0.003 0.000 0.297 69 F C 2.278 178.123 175.800 0.075 0.000 1.103 69 F CA 2.027 60.099 58.000 0.119 0.000 1.248 69 F CB -0.013 39.138 39.000 0.251 0.000 0.999 69 F HN 0.248 nan 8.300 nan 0.000 0.475 70 R N -0.163 120.364 120.500 0.044 0.000 2.127 70 R HA -0.156 4.182 4.340 -0.003 0.000 0.238 70 R C 1.274 177.160 176.300 -0.689 0.000 1.134 70 R CA 2.008 57.800 56.100 -0.512 0.000 0.975 70 R CB -0.958 28.927 30.300 -0.691 0.000 0.865 70 R HN 0.405 nan 8.270 nan 0.000 0.447 71 H N -1.529 117.466 119.070 -0.125 0.000 2.785 71 H HA 0.266 4.820 4.556 -0.003 0.000 0.268 71 H C -0.271 175.020 175.328 -0.063 0.000 1.153 71 H CA -0.055 55.932 56.048 -0.101 0.000 1.111 71 H CB 0.184 29.898 29.762 -0.080 0.000 1.633 71 H HN 0.055 nan 8.280 nan 0.000 0.576 72 S N 1.087 116.793 115.700 0.010 0.000 2.549 72 S HA 0.089 4.558 4.470 -0.003 0.000 0.286 72 S C 1.250 175.846 174.600 -0.008 0.000 1.314 72 S CA -0.392 57.807 58.200 -0.001 0.000 1.062 72 S CB 0.297 63.479 63.200 -0.030 0.000 0.865 72 S HN 0.379 nan 8.310 nan 0.000 0.498 73 L N 5.036 126.260 121.223 0.002 0.000 2.628 73 L HA 0.268 4.606 4.340 -0.003 0.000 0.229 73 L C -0.138 176.724 176.870 -0.013 0.000 1.137 73 L CA -0.299 54.540 54.840 -0.002 0.000 0.909 73 L CB 0.169 42.230 42.059 0.004 0.000 1.137 73 L HN 0.574 nan 8.230 nan 0.000 0.470 74 V N -5.340 114.564 119.914 -0.017 0.000 3.130 74 V HA 0.635 4.754 4.120 -0.003 0.000 0.310 74 V C -2.786 173.295 176.094 -0.022 0.000 1.158 74 V CA -2.717 59.573 62.300 -0.016 0.000 1.029 74 V CB 1.454 33.274 31.823 -0.005 0.000 1.057 74 V HN -0.188 nan 8.190 nan 0.000 0.436 75 P HA 0.246 nan 4.420 nan 0.000 0.266 75 P C -0.790 176.523 177.300 0.021 0.000 1.193 75 P CA 0.216 63.310 63.100 -0.009 0.000 0.770 75 P CB 0.545 32.242 31.700 -0.005 0.000 0.836 76 V N 2.263 122.207 119.914 0.050 0.000 2.540 76 V HA 0.260 4.378 4.120 -0.003 0.000 0.302 76 V C 0.222 176.411 176.094 0.158 0.000 1.035 76 V CA -0.728 61.644 62.300 0.119 0.000 0.873 76 V CB 1.647 33.580 31.823 0.185 0.000 0.992 76 V HN 0.494 nan 8.190 nan 0.000 0.428 77 E N 2.978 123.265 120.200 0.146 0.000 2.338 77 E HA 0.516 4.864 4.350 -0.003 0.000 0.272 77 E C -0.814 175.912 176.600 0.210 0.000 1.029 77 E CA -0.343 56.143 56.400 0.143 0.000 0.872 77 E CB 1.434 31.196 29.700 0.103 0.000 1.015 77 E HN 0.662 nan 8.360 nan 0.000 0.417 78 V N 2.394 122.422 119.914 0.189 0.000 2.709 78 V HA 0.635 4.753 4.120 -0.003 0.000 0.308 78 V C -2.390 173.791 176.094 0.146 0.000 1.062 78 V CA -1.847 60.585 62.300 0.220 0.000 0.901 78 V CB 1.203 33.091 31.823 0.108 0.000 1.003 78 V HN 0.681 nan 8.190 nan 0.000 0.425 79 P HA 0.266 nan 4.420 nan 0.000 0.274 79 P C 0.682 178.021 177.300 0.066 0.000 1.237 79 P CA -0.179 63.009 63.100 0.145 0.000 0.793 79 P CB 1.365 33.202 31.700 0.227 0.000 0.977 80 E N 1.087 121.315 120.200 0.045 0.000 2.130 80 E HA -0.173 4.175 4.350 -0.003 0.000 0.196 80 E C 1.775 178.373 176.600 -0.002 0.000 0.998 80 E CA 1.646 58.050 56.400 0.008 0.000 0.806 80 E CB -0.815 28.891 29.700 0.010 0.000 0.738 80 E HN 0.703 nan 8.360 nan 0.000 0.459 81 G N 0.593 109.414 108.800 0.036 0.000 2.679 81 G HA2 0.048 4.007 3.960 -0.003 0.000 0.212 81 G HA3 0.048 4.007 3.960 -0.003 0.000 0.212 81 G C 0.547 175.451 174.900 0.007 0.000 1.137 81 G CA 0.343 45.462 45.100 0.032 0.000 0.787 81 G HN 0.435 nan 8.290 nan 0.000 0.534 82 A N 0.644 123.424 122.820 -0.066 0.000 2.448 82 A HA 0.511 4.829 4.320 -0.003 0.000 0.239 82 A C -1.970 175.435 177.584 -0.298 0.000 1.080 82 A CA -0.816 51.013 52.037 -0.347 0.000 0.779 82 A CB 0.135 18.663 19.000 -0.786 0.000 1.026 82 A HN 0.175 nan 8.150 nan 0.000 0.499 83 P HA 0.047 nan 4.420 nan 0.000 0.267 83 P C 0.761 177.926 177.300 -0.224 0.000 1.200 83 P CA -0.023 62.945 63.100 -0.219 0.000 0.772 83 P CB 0.540 32.121 31.700 -0.200 0.000 0.855 84 E N 1.984 122.103 120.200 -0.135 0.000 2.065 84 E HA -0.238 4.110 4.350 -0.003 0.000 0.201 84 E C 1.652 178.178 176.600 -0.123 0.000 1.016 84 E CA 1.550 57.885 56.400 -0.110 0.000 0.818 84 E CB -0.339 29.326 29.700 -0.059 0.000 0.749 84 E HN 0.176 nan 8.360 nan 0.000 0.453 85 V N 0.153 119.992 119.914 -0.125 0.000 2.282 85 V HA -0.263 3.856 4.120 -0.003 0.000 0.249 85 V C 2.305 178.315 176.094 -0.142 0.000 1.057 85 V CA 2.059 64.285 62.300 -0.124 0.000 1.032 85 V CB -0.229 31.518 31.823 -0.128 0.000 0.645 85 V HN 0.277 nan 8.190 nan 0.000 0.447 86 V N 0.351 120.123 119.914 -0.236 0.000 2.287 86 V HA -0.286 3.832 4.120 -0.003 0.000 0.248 86 V C 2.671 178.652 176.094 -0.188 0.000 1.053 86 V CA 2.731 64.841 62.300 -0.318 0.000 1.027 86 V CB -0.846 30.423 31.823 -0.923 0.000 0.646 86 V HN 0.540 nan 8.190 nan 0.000 0.447 87 R N -0.622 119.749 120.500 -0.214 0.000 2.075 87 R HA -0.047 4.292 4.340 -0.003 0.000 0.232 87 R C 1.500 177.785 176.300 -0.026 0.000 1.126 87 R CA 0.706 56.739 56.100 -0.113 0.000 0.963 87 R CB -0.206 30.017 30.300 -0.127 0.000 0.858 87 R HN 0.497 nan 8.270 nan 0.000 0.435 91 H N 0.749 119.814 119.070 -0.008 0.000 2.293 91 H HA -0.122 4.432 4.556 -0.003 0.000 0.300 91 H C 2.208 177.523 175.328 -0.022 0.000 1.082 91 H CA 2.444 58.484 56.048 -0.013 0.000 1.308 91 H CB -0.225 29.527 29.762 -0.016 0.000 1.375 91 H HN 0.468 nan 8.280 nan 0.000 0.495 92 G N 0.238 108.996 108.800 -0.069 0.000 2.469 92 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.219 92 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.219 92 G C 1.927 176.741 174.900 -0.143 0.000 1.150 92 G CA 1.315 46.342 45.100 -0.122 0.000 0.763 92 G HN 0.579 nan 8.290 nan 0.000 0.561 93 A N 0.465 123.220 122.820 -0.108 0.000 1.930 93 A HA 0.015 4.333 4.320 -0.003 0.000 0.217 93 A C 2.320 179.842 177.584 -0.104 0.000 1.175 93 A CA 1.788 53.763 52.037 -0.103 0.000 0.627 93 A CB -0.429 18.516 19.000 -0.092 0.000 0.815 93 A HN 0.372 nan 8.150 nan 0.000 0.443 94 R N -0.332 120.104 120.500 -0.106 0.000 2.148 94 R HA 0.017 4.356 4.340 -0.003 0.000 0.227 94 R C 1.640 177.863 176.300 -0.129 0.000 1.103 94 R CA 0.955 56.998 56.100 -0.095 0.000 0.983 94 R CB -0.342 29.921 30.300 -0.062 0.000 0.874 94 R HN 0.536 nan 8.270 nan 0.000 0.451 95 L N 0.253 121.358 121.223 -0.197 0.000 2.217 95 L HA -0.071 4.267 4.340 -0.003 0.000 0.211 95 L C 1.709 178.512 176.870 -0.111 0.000 1.107 95 L CA 0.776 55.511 54.840 -0.175 0.000 0.783 95 L CB 0.184 42.109 42.059 -0.222 0.000 0.919 95 L HN 0.203 nan 8.230 nan 0.000 0.442 96 V N -5.336 114.511 119.914 -0.113 0.000 3.432 96 V HA 0.523 4.642 4.120 -0.003 0.000 0.298 96 V C 1.006 177.057 176.094 -0.072 0.000 1.464 96 V CA 0.181 62.423 62.300 -0.097 0.000 1.046 96 V CB 0.123 31.849 31.823 -0.162 0.000 0.887 96 V HN 0.336 nan 8.190 nan 0.000 0.441 97 G N 1.028 109.788 108.800 -0.066 0.000 2.212 97 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.255 97 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.255 97 G C -0.047 174.827 174.900 -0.043 0.000 1.062 97 G CA 0.650 45.724 45.100 -0.044 0.000 0.815 97 G HN 1.757 nan 8.290 nan 0.000 0.497 98 V N -2.904 116.976 119.914 -0.057 0.000 3.182 98 V HA 1.045 5.163 4.120 -0.003 0.000 0.311 98 V C 1.015 177.075 176.094 -0.057 0.000 1.221 98 V CA -0.468 61.801 62.300 -0.051 0.000 1.060 98 V CB 1.351 33.138 31.823 -0.060 0.000 1.164 98 V HN 1.318 nan 8.190 nan 0.000 0.466 99 G N -0.672 108.096 108.800 -0.054 0.000 2.476 99 G HA2 0.538 4.496 3.960 -0.003 0.000 0.269 99 G HA3 0.538 4.496 3.960 -0.003 0.000 0.269 99 G C -1.854 172.975 174.900 -0.118 0.000 1.195 99 G CA -1.079 43.973 45.100 -0.080 0.000 0.843 99 G HN 0.654 nan 8.290 nan 0.000 0.545 100 P HA -0.126 nan 4.420 nan 0.000 0.216 100 P C 1.422 178.572 177.300 -0.249 0.000 1.150 100 P CA 0.893 63.815 63.100 -0.297 0.000 0.843 100 P CB 0.075 31.346 31.700 -0.714 0.000 0.787 101 F N -0.419 119.345 119.950 -0.310 0.000 2.546 101 F HA -0.018 4.507 4.527 -0.003 0.000 0.298 101 F C 2.164 177.912 175.800 -0.087 0.000 1.120 101 F CA 0.573 58.476 58.000 -0.161 0.000 1.456 101 F CB -0.527 38.387 39.000 -0.143 0.000 1.088 101 F HN -0.106 nan 8.300 nan 0.000 0.572 102 A N -0.499 122.325 122.820 0.007 0.000 2.172 102 A HA 0.139 4.457 4.320 -0.003 0.000 0.216 102 A C 2.014 179.562 177.584 -0.060 0.000 1.154 102 A CA 1.331 53.358 52.037 -0.016 0.000 0.701 102 A CB -0.706 18.273 19.000 -0.036 0.000 0.789 102 A HN 0.246 nan 8.150 nan 0.000 0.465 103 A N -1.345 121.409 122.820 -0.110 0.000 2.470 103 A HA 0.454 4.772 4.320 -0.003 0.000 0.251 103 A C 1.640 179.132 177.584 -0.153 0.000 1.245 103 A CA 0.607 52.576 52.037 -0.113 0.000 0.932 103 A CB -0.344 18.594 19.000 -0.104 0.000 1.037 103 A HN 0.421 nan 8.150 nan 0.000 0.522 104 V N 0.316 120.087 119.914 -0.239 0.000 2.255 104 V HA -0.250 3.868 4.120 -0.003 0.000 0.247 104 V C 2.681 178.685 176.094 -0.150 0.000 1.051 104 V CA 2.784 64.895 62.300 -0.315 0.000 1.018 104 V CB -0.530 30.948 31.823 -0.575 0.000 0.641 104 V HN 0.576 nan 8.190 nan 0.000 0.445 105 A N -0.321 122.453 122.820 -0.077 0.000 1.930 105 A HA -0.006 4.313 4.320 -0.003 0.000 0.217 105 A C 2.339 179.914 177.584 -0.015 0.000 1.175 105 A CA 1.857 53.878 52.037 -0.027 0.000 0.627 105 A CB -1.349 17.653 19.000 0.003 0.000 0.815 105 A HN 0.678 nan 8.150 nan 0.000 0.443 106 G N -1.089 107.700 108.800 -0.017 0.000 2.402 106 G HA2 -0.120 3.839 3.960 -0.003 0.000 0.216 106 G HA3 -0.120 3.839 3.960 -0.003 0.000 0.216 106 G C 1.572 176.464 174.900 -0.013 0.000 1.162 106 G CA 1.613 46.719 45.100 0.010 0.000 0.777 106 G HN 0.422 nan 8.290 nan 0.000 0.539 107 T N 1.409 115.933 114.554 -0.051 0.000 2.708 107 T HA -0.068 4.280 4.350 -0.003 0.000 0.266 107 T C 2.387 177.048 174.700 -0.066 0.000 1.037 107 T CA 1.045 63.103 62.100 -0.070 0.000 1.146 107 T CB -0.180 68.634 68.868 -0.091 0.000 0.865 107 T HN 0.225 nan 8.240 nan 0.000 0.435 108 I N 1.316 121.850 120.570 -0.060 0.000 2.163 108 I HA -0.222 3.947 4.170 -0.003 0.000 0.243 108 I C 2.898 179.018 176.117 0.006 0.000 1.085 108 I CA 1.207 62.482 61.300 -0.041 0.000 1.347 108 I CB -0.462 37.510 38.000 -0.046 0.000 1.044 108 I HN 0.205 nan 8.210 nan 0.000 0.408 109 A N -0.180 122.651 122.820 0.019 0.000 1.902 109 A HA -0.219 4.100 4.320 -0.003 0.000 0.217 109 A C 1.699 179.307 177.584 0.040 0.000 1.181 109 A CA 1.060 53.135 52.037 0.065 0.000 0.623 109 A CB -0.601 18.458 19.000 0.098 0.000 0.818 109 A HN 0.505 nan 8.150 nan 0.000 0.443 113 A N 0.381 123.355 122.820 0.256 0.000 1.902 113 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 113 A C 1.809 179.512 177.584 0.199 0.000 1.181 113 A CA 2.323 54.533 52.037 0.289 0.000 0.623 113 A CB -0.382 18.873 19.000 0.425 0.000 0.818 113 A HN 0.679 nan 8.150 nan 0.000 0.443 114 E N -1.024 119.259 120.200 0.138 0.000 2.110 114 E HA -0.217 4.132 4.350 -0.003 0.000 0.193 114 E C 2.243 178.772 176.600 -0.119 0.000 0.988 114 E CA 1.194 57.605 56.400 0.017 0.000 0.804 114 E CB -0.118 29.597 29.700 0.025 0.000 0.745 114 E HN 0.442 nan 8.360 nan 0.000 0.458 115 R N -0.031 120.378 120.500 -0.152 0.000 2.152 115 R HA -0.096 4.242 4.340 -0.003 0.000 0.232 115 R C 0.994 176.871 176.300 -0.706 0.000 1.117 115 R CA 1.333 57.124 56.100 -0.514 0.000 0.981 115 R CB -0.052 29.740 30.300 -0.846 0.000 0.870 115 R HN 0.141 nan 8.270 nan 0.000 0.451 116 F N -2.572 117.300 119.950 -0.130 0.000 2.767 116 F HA 0.220 4.746 4.527 -0.002 0.000 0.323 116 F C 1.556 177.285 175.800 -0.118 0.000 1.091 116 F CA -0.163 57.778 58.000 -0.097 0.000 1.192 116 F CB 0.161 39.145 39.000 -0.026 0.000 1.056 116 F HN -0.199 nan 8.300 nan 0.000 0.571 117 V N 0.640 120.506 119.914 -0.079 0.000 2.453 117 V HA -0.286 3.833 4.120 -0.003 0.000 0.252 117 V C 1.828 177.825 176.094 -0.163 0.000 1.068 117 V CA 2.396 64.555 62.300 -0.235 0.000 1.070 117 V CB -0.207 31.169 31.823 -0.744 0.000 0.664 117 V HN 0.194 nan 8.190 nan 0.000 0.461 118 D N 0.018 120.330 120.400 -0.147 0.000 2.178 118 D HA -0.117 4.522 4.640 -0.003 0.000 0.201 118 D C 1.868 178.139 176.300 -0.050 0.000 0.980 118 D CA 1.924 55.862 54.000 -0.103 0.000 0.842 118 D CB -0.160 40.572 40.800 -0.114 0.000 0.948 118 D HN 0.612 nan 8.370 nan 0.000 0.472 119 V N -2.962 116.945 119.914 -0.012 0.000 3.647 119 V HA 0.261 4.380 4.120 -0.003 0.000 0.279 119 V C 0.677 176.799 176.094 0.047 0.000 1.314 119 V CA 0.132 62.449 62.300 0.029 0.000 1.125 119 V CB 0.448 32.312 31.823 0.067 0.000 0.907 119 V HN 0.018 nan 8.190 nan 0.000 0.434 120 S N 1.710 117.432 115.700 0.037 0.000 2.488 120 S HA 0.419 4.887 4.470 -0.003 0.000 0.151 120 S C -1.744 172.863 174.600 0.012 0.000 1.401 120 S CA -0.381 57.845 58.200 0.044 0.000 1.221 120 S CB 1.291 64.543 63.200 0.086 0.000 1.407 120 S HN 0.349 nan 8.310 nan 0.000 0.406 121 P HA -0.035 nan 4.420 nan 0.000 0.223 121 P C -0.160 177.161 177.300 0.036 0.000 1.144 121 P CA 0.876 63.973 63.100 -0.006 0.000 0.783 121 P CB 0.124 31.828 31.700 0.007 0.000 0.771 122 E N 0.509 120.729 120.200 0.034 0.000 2.109 122 E HA 0.448 4.796 4.350 -0.003 0.000 0.278 122 E C -0.514 176.104 176.600 0.030 0.000 0.954 122 E CA -0.701 55.717 56.400 0.029 0.000 0.779 122 E CB 1.353 31.055 29.700 0.004 0.000 1.093 122 E HN 0.008 nan 8.360 nan 0.000 0.401 123 L N 4.387 125.642 121.223 0.054 0.000 2.543 123 L HA 0.473 4.812 4.340 -0.003 0.000 0.265 123 L C -1.701 175.201 176.870 0.053 0.000 0.945 123 L CA -0.274 54.603 54.840 0.062 0.000 0.869 123 L CB 1.443 43.573 42.059 0.118 0.000 1.294 123 L HN 0.437 nan 8.230 nan 0.000 0.405 124 I N 5.550 126.101 120.570 -0.033 0.000 2.447 124 I HA 0.520 4.689 4.170 -0.003 0.000 0.287 124 I C -0.895 175.198 176.117 -0.040 0.000 1.023 124 I CA -0.904 60.362 61.300 -0.057 0.000 1.083 124 I CB 2.084 39.978 38.000 -0.177 0.000 1.245 124 I HN 0.206 nan 8.210 nan 0.000 0.434 125 V N 5.661 125.596 119.914 0.034 0.000 2.334 125 V HA 0.309 4.428 4.120 -0.003 0.000 0.281 125 V C 0.007 176.121 176.094 0.032 0.000 1.016 125 V CA -0.549 61.770 62.300 0.033 0.000 0.832 125 V CB 1.532 33.415 31.823 0.101 0.000 0.999 125 V HN 0.716 nan 8.190 nan 0.000 0.439 126 E N 4.886 125.083 120.200 -0.005 0.000 2.133 126 E HA 0.315 4.664 4.350 -0.003 0.000 0.274 126 E C -0.688 175.918 176.600 0.009 0.000 0.930 126 E CA -0.371 56.031 56.400 0.003 0.000 0.770 126 E CB 1.011 30.705 29.700 -0.011 0.000 1.104 126 E HN 0.769 nan 8.360 nan 0.000 0.403 127 N N 4.000 122.712 118.700 0.021 0.000 2.682 127 N HA 0.265 5.003 4.740 -0.003 0.000 0.252 127 N C 0.361 175.883 175.510 0.019 0.000 1.081 127 N CA 0.304 53.367 53.050 0.022 0.000 0.844 127 N CB 0.700 39.204 38.487 0.027 0.000 1.167 127 N HN 0.832 nan 8.380 nan 0.000 0.523 128 G N 2.624 111.433 108.800 0.015 0.000 2.602 128 G HA2 -0.378 3.581 3.960 -0.003 0.000 0.310 128 G HA3 -0.378 3.581 3.960 -0.003 0.000 0.310 128 G C 0.768 175.674 174.900 0.010 0.000 1.183 128 G CA 0.242 45.350 45.100 0.013 0.000 0.979 128 G HN 0.656 nan 8.290 nan 0.000 0.545 129 G N 0.300 109.107 108.800 0.012 0.000 3.088 129 G HA2 0.426 4.385 3.960 -0.003 0.000 0.212 129 G HA3 0.426 4.385 3.960 -0.003 0.000 0.212 129 G C -0.091 174.818 174.900 0.015 0.000 1.173 129 G CA 1.080 46.187 45.100 0.011 0.000 0.779 129 G HN 0.596 nan 8.290 nan 0.000 0.540 130 D N -0.214 120.197 120.400 0.020 0.000 2.248 130 D HA 0.588 5.226 4.640 -0.003 0.000 0.246 130 D C -0.815 175.506 176.300 0.034 0.000 1.027 130 D CA -0.263 53.754 54.000 0.029 0.000 0.853 130 D CB 2.711 43.531 40.800 0.033 0.000 1.243 130 D HN 0.042 nan 8.370 nan 0.000 0.462 131 L N 2.112 123.358 121.223 0.038 0.000 2.464 131 L HA 0.454 4.792 4.340 -0.003 0.000 0.266 131 L C -1.912 174.991 176.870 0.056 0.000 0.965 131 L CA -0.813 54.047 54.840 0.034 0.000 0.833 131 L CB 1.746 43.798 42.059 -0.010 0.000 1.296 131 L HN 0.293 nan 8.230 nan 0.000 0.405 132 Y N 4.602 124.891 120.300 -0.018 0.000 2.377 132 Y HA 0.678 5.227 4.550 -0.002 0.000 0.339 132 Y C -1.168 174.712 175.900 -0.034 0.000 1.011 132 Y CA -0.437 57.647 58.100 -0.027 0.000 1.093 132 Y CB 1.941 40.406 38.460 0.008 0.000 1.201 132 Y HN 0.564 nan 8.280 nan 0.000 0.455 133 L N 6.375 127.304 121.223 -0.490 0.000 2.381 133 L HA 0.520 4.859 4.340 -0.003 0.000 0.274 133 L C -2.175 174.518 176.870 -0.295 0.000 0.988 133 L CA -0.732 53.946 54.840 -0.271 0.000 0.824 133 L CB 0.868 42.754 42.059 -0.287 0.000 1.263 133 L HN 0.528 nan 8.230 nan 0.000 0.410 134 Y N 3.253 123.536 120.300 -0.029 0.000 2.352 134 Y HA 0.776 5.324 4.550 -0.003 0.000 0.339 134 Y C 0.318 176.194 175.900 -0.040 0.000 0.992 134 Y CA -0.208 57.889 58.100 -0.004 0.000 1.100 134 Y CB 2.261 40.758 38.460 0.062 0.000 1.192 134 Y HN 0.660 nan 8.280 nan 0.000 0.458 135 S N 1.145 116.903 115.700 0.097 0.000 2.552 135 S HA 0.339 4.808 4.470 -0.003 0.000 0.272 135 S C -0.487 174.126 174.600 0.021 0.000 1.150 135 S CA -0.682 57.533 58.200 0.024 0.000 0.849 135 S CB 1.224 64.390 63.200 -0.057 0.000 1.113 135 S HN 0.706 nan 8.310 nan 0.000 0.458 136 E N 1.262 121.468 120.200 0.010 0.000 2.526 136 E HA 0.146 4.495 4.350 -0.003 0.000 0.208 136 E C 0.208 176.753 176.600 -0.092 0.000 0.997 136 E CA 0.138 56.546 56.400 0.014 0.000 0.961 136 E CB 0.704 30.451 29.700 0.078 0.000 1.030 136 E HN 0.641 nan 8.360 nan 0.000 0.483 137 R N 0.209 120.643 120.500 -0.110 0.000 2.902 137 R HA 0.434 4.772 4.340 -0.003 0.000 0.258 137 R C -0.431 175.770 176.300 -0.165 0.000 1.071 137 R CA -0.872 55.126 56.100 -0.169 0.000 1.024 137 R CB 0.592 30.833 30.300 -0.098 0.000 1.184 137 R HN -0.349 nan 8.270 nan 0.000 0.492 138 D N 1.271 121.566 120.400 -0.175 0.000 2.525 138 D HA 0.067 4.706 4.640 -0.003 0.000 0.235 138 D C -0.220 176.031 176.300 -0.083 0.000 1.137 138 D CA 0.587 54.511 54.000 -0.127 0.000 0.868 138 D CB 0.533 41.269 40.800 -0.106 0.000 1.180 138 D HN 0.242 nan 8.370 nan 0.000 0.465 139 R N 0.946 121.402 120.500 -0.073 0.000 2.725 139 R HA 0.567 4.905 4.340 -0.003 0.000 0.277 139 R C -1.145 175.140 176.300 -0.025 0.000 0.987 139 R CA -0.948 55.128 56.100 -0.040 0.000 0.901 139 R CB 1.927 32.173 30.300 -0.090 0.000 1.207 139 R HN 0.141 nan 8.270 nan 0.000 0.463 140 V N 2.326 122.251 119.914 0.018 0.000 2.448 140 V HA 0.378 4.496 4.120 -0.003 0.000 0.295 140 V C -0.242 175.853 176.094 0.002 0.000 1.025 140 V CA -0.838 61.452 62.300 -0.016 0.000 0.859 140 V CB 2.156 33.956 31.823 -0.038 0.000 0.988 140 V HN 0.410 nan 8.190 nan 0.000 0.431 141 V N 4.136 124.032 119.914 -0.031 0.000 2.328 141 V HA 0.537 4.656 4.120 -0.003 0.000 0.278 141 V C 0.919 176.976 176.094 -0.062 0.000 1.021 141 V CA -0.455 61.824 62.300 -0.034 0.000 0.838 141 V CB 1.412 33.206 31.823 -0.048 0.000 0.999 141 V HN 0.963 nan 8.190 nan 0.000 0.447 142 G N 3.684 112.447 108.800 -0.062 0.000 2.398 142 G HA2 0.406 4.364 3.960 -0.003 0.000 0.246 142 G HA3 0.406 4.364 3.960 -0.003 0.000 0.246 142 G C 0.614 175.465 174.900 -0.082 0.000 1.289 142 G CA -0.139 44.917 45.100 -0.074 0.000 0.869 142 G HN 0.689 nan 8.290 nan 0.000 0.543 143 I N 0.875 121.377 120.570 -0.113 0.000 2.899 143 I HA 0.323 4.492 4.170 -0.003 0.000 0.257 143 I C 0.578 176.639 176.117 -0.093 0.000 1.115 143 I CA 0.560 61.780 61.300 -0.133 0.000 1.451 143 I CB 0.123 37.965 38.000 -0.264 0.000 1.251 143 I HN 0.215 nan 8.210 nan 0.000 0.456 144 L N 0.403 121.572 121.223 -0.090 0.000 2.612 144 L HA 0.355 4.693 4.340 -0.003 0.000 0.256 144 L C -2.780 174.066 176.870 -0.041 0.000 0.949 144 L CA -1.618 53.191 54.840 -0.052 0.000 0.867 144 L CB 2.759 44.796 42.059 -0.036 0.000 1.417 144 L HN -0.177 nan 8.230 nan 0.000 0.414 145 P HA 0.126 nan 4.420 nan 0.000 0.277 145 P C -1.427 175.869 177.300 -0.007 0.000 1.240 145 P CA -0.212 62.879 63.100 -0.016 0.000 0.798 145 P CB 1.045 32.740 31.700 -0.008 0.000 0.979 146 D N 2.597 122.994 120.400 -0.006 0.000 2.428 146 D HA 0.160 4.798 4.640 -0.003 0.000 0.221 146 D C -1.291 175.012 176.300 0.004 0.000 1.123 146 D CA -2.522 51.480 54.000 0.003 0.000 0.869 146 D CB 0.652 41.454 40.800 0.002 0.000 1.032 146 D HN 0.113 nan 8.370 nan 0.000 0.506 147 P HA -0.209 nan 4.420 nan 0.000 0.216 147 P C 1.050 178.354 177.300 0.007 0.000 1.153 147 P CA 1.120 64.225 63.100 0.009 0.000 0.858 147 P CB 0.288 31.995 31.700 0.013 0.000 0.789 148 A N 0.315 123.140 122.820 0.008 0.000 1.845 148 A HA -0.154 4.164 4.320 -0.003 0.000 0.215 148 A C 2.563 180.149 177.584 0.004 0.000 1.195 148 A CA 2.414 54.455 52.037 0.007 0.000 0.616 148 A CB -1.625 17.380 19.000 0.008 0.000 0.832 148 A HN 0.174 nan 8.150 nan 0.000 0.443 149 S N -1.660 114.042 115.700 0.003 0.000 2.400 149 S HA 0.115 4.584 4.470 -0.003 0.000 0.232 149 S C 1.680 176.279 174.600 -0.001 0.000 1.025 149 S CA 1.732 59.933 58.200 0.001 0.000 0.993 149 S CB -0.427 62.773 63.200 -0.001 0.000 0.808 149 S HN 1.817 nan 8.310 nan 0.000 0.478 150 G N 1.589 110.388 108.800 -0.001 0.000 2.176 150 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.253 150 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.253 150 G C -0.326 174.570 174.900 -0.006 0.000 0.979 150 G CA 0.440 45.539 45.100 -0.002 0.000 0.641 150 G HN 0.682 nan 8.290 nan 0.000 0.530 154 G N 3.166 111.906 108.800 -0.100 0.000 2.730 154 G HA2 0.869 4.828 3.960 -0.003 0.000 0.289 154 G HA3 0.869 4.828 3.960 -0.003 0.000 0.289 154 G C -1.485 173.350 174.900 -0.109 0.000 1.341 154 G CA -0.827 44.210 45.100 -0.106 0.000 0.932 154 G HN 0.611 nan 8.290 nan 0.000 0.481 155 I N 0.385 120.894 120.570 -0.103 0.000 2.359 155 I HA 0.274 4.442 4.170 -0.003 0.000 0.294 155 I C -0.469 175.606 176.117 -0.069 0.000 0.987 155 I CA -0.682 60.567 61.300 -0.085 0.000 1.225 155 I CB 1.885 39.835 38.000 -0.083 0.000 1.366 155 I HN 0.232 nan 8.210 nan 0.000 0.466 156 L N 8.464 129.649 121.223 -0.063 0.000 2.313 156 L HA 0.336 4.674 4.340 -0.003 0.000 0.282 156 L C -0.454 176.374 176.870 -0.070 0.000 1.092 156 L CA 0.049 54.851 54.840 -0.062 0.000 0.831 156 L CB 0.995 43.020 42.059 -0.056 0.000 1.159 156 L HN 0.311 nan 8.230 nan 0.000 0.442 157 V N 6.561 126.429 119.914 -0.078 0.000 2.294 157 V HA 0.426 4.545 4.120 -0.003 0.000 0.272 157 V C 0.573 176.610 176.094 -0.094 0.000 1.027 157 V CA -0.700 61.545 62.300 -0.091 0.000 0.823 157 V CB 0.506 32.262 31.823 -0.112 0.000 1.030 157 V HN 0.696 nan 8.190 nan 0.000 0.457 158 R N 2.908 123.356 120.500 -0.087 0.000 2.643 158 R HA 0.480 4.818 4.340 -0.003 0.000 0.270 158 R C 0.735 176.960 176.300 -0.125 0.000 1.061 158 R CA -0.019 56.022 56.100 -0.099 0.000 1.107 158 R CB 0.540 30.799 30.300 -0.067 0.000 0.999 158 R HN 0.829 nan 8.270 nan 0.000 0.460 159 A N 1.689 124.374 122.820 -0.224 0.000 2.567 159 A HA 0.302 4.620 4.320 -0.003 0.000 0.240 159 A C 1.424 178.925 177.584 -0.138 0.000 1.053 159 A CA 0.890 52.718 52.037 -0.348 0.000 0.755 159 A CB -0.497 17.979 19.000 -0.873 0.000 0.978 159 A HN 0.947 nan 8.150 nan 0.000 0.507 160 G N 1.245 110.061 108.800 0.026 0.000 2.268 160 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.240 160 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.240 160 G C 1.135 176.074 174.900 0.066 0.000 1.010 160 G CA 1.206 46.405 45.100 0.165 0.000 0.618 160 G HN 2.062 nan 8.290 nan 0.000 0.516 161 T N -1.305 113.251 114.554 0.005 0.000 3.057 161 T HA 0.657 5.006 4.350 -0.003 0.000 0.254 161 T C 1.452 176.112 174.700 -0.066 0.000 1.094 161 T CA 1.486 63.571 62.100 -0.025 0.000 1.088 161 T CB 0.217 69.061 68.868 -0.041 0.000 0.934 161 T HN 1.672 nan 8.240 nan 0.000 0.497 162 A N 3.267 126.033 122.820 -0.090 0.000 2.366 162 A HA 0.575 4.893 4.320 -0.003 0.000 0.249 162 A C -2.042 175.471 177.584 -0.120 0.000 1.084 162 A CA -1.460 50.479 52.037 -0.163 0.000 0.794 162 A CB -0.286 18.608 19.000 -0.177 0.000 1.034 162 A HN 0.376 nan 8.150 nan 0.000 0.491 163 P HA 0.366 nan 4.420 nan 0.000 0.271 163 P C -0.700 176.330 177.300 -0.450 0.000 1.216 163 P CA 0.128 62.896 63.100 -0.553 0.000 0.776 163 P CB 1.067 32.325 31.700 -0.737 0.000 0.881 164 V N 1.204 120.646 119.914 -0.786 0.000 3.204 164 V HA 0.402 4.521 4.120 -0.003 0.000 0.298 164 V C -0.950 174.573 176.094 -0.951 0.000 1.328 164 V CA -0.545 61.380 62.300 -0.625 0.000 1.035 164 V CB 2.464 34.098 31.823 -0.315 0.000 1.095 164 V HN 0.646 nan 8.190 nan 0.000 0.442 165 S N 3.864 119.310 115.700 -0.425 0.000 2.525 165 S HA 0.831 5.300 4.470 -0.003 0.000 0.290 165 S C -1.343 173.198 174.600 -0.099 0.000 1.152 165 S CA -0.529 57.565 58.200 -0.177 0.000 1.072 165 S CB 1.142 64.411 63.200 0.115 0.000 1.027 165 S HN 0.538 nan 8.310 nan 0.000 0.500 166 L N 3.974 125.158 121.223 -0.065 0.000 2.372 166 L HA 0.526 4.864 4.340 -0.003 0.000 0.274 166 L C -1.059 175.816 176.870 0.007 0.000 0.988 166 L CA -0.334 54.492 54.840 -0.024 0.000 0.833 166 L CB 0.691 42.724 42.059 -0.044 0.000 1.236 166 L HN 0.753 nan 8.230 nan 0.000 0.410 167 C N 2.406 121.723 119.300 0.029 0.000 2.441 167 C HA 0.874 5.333 4.460 -0.003 0.000 0.318 167 C C 0.697 175.713 174.990 0.045 0.000 1.222 167 C CA -0.867 58.170 59.018 0.032 0.000 1.474 167 C CB 1.268 29.024 27.740 0.027 0.000 2.125 167 C HN 0.932 nan 8.230 nan 0.000 0.479 168 G N 1.126 109.950 108.800 0.040 0.000 2.432 168 G HA2 0.482 4.441 3.960 -0.003 0.000 0.331 168 G HA3 0.482 4.441 3.960 -0.003 0.000 0.331 168 G C 0.687 175.617 174.900 0.050 0.000 1.170 168 G CA -0.006 45.127 45.100 0.055 0.000 0.943 168 G HN 0.881 nan 8.290 nan 0.000 0.483 169 S N -0.421 115.319 115.700 0.067 0.000 2.489 169 S HA 0.149 4.618 4.470 -0.003 0.000 0.228 169 S C 0.936 175.562 174.600 0.043 0.000 0.995 169 S CA 0.387 58.621 58.200 0.057 0.000 0.934 169 S CB 0.054 63.302 63.200 0.079 0.000 0.771 169 S HN 0.371 nan 8.310 nan 0.000 0.522 170 S N -0.036 115.688 115.700 0.039 0.000 2.536 170 S HA 0.789 5.258 4.470 -0.003 0.000 0.287 170 S C 0.610 175.218 174.600 0.014 0.000 1.101 170 S CA -0.390 57.824 58.200 0.024 0.000 0.950 170 S CB 1.878 65.090 63.200 0.020 0.000 1.056 170 S HN 0.371 nan 8.310 nan 0.000 0.481 171 A N 1.745 124.568 122.820 0.005 0.000 1.997 171 A HA 0.293 4.611 4.320 -0.003 0.000 0.212 171 A C 0.988 178.564 177.584 -0.013 0.000 1.178 171 A CA 0.767 52.805 52.037 0.001 0.000 0.698 171 A CB 0.097 19.101 19.000 0.007 0.000 0.842 171 A HN 0.534 nan 8.150 nan 0.000 0.458 172 R N -1.000 119.481 120.500 -0.031 0.000 2.960 172 R HA 0.583 4.921 4.340 -0.003 0.000 0.249 172 R C -0.795 175.463 176.300 -0.069 0.000 1.192 172 R CA -0.859 55.208 56.100 -0.055 0.000 1.035 172 R CB 0.621 30.871 30.300 -0.083 0.000 1.234 172 R HN 0.381 nan 8.270 nan 0.000 0.493 173 I N -2.350 118.171 120.570 -0.082 0.000 2.697 173 I HA 0.634 4.803 4.170 -0.003 0.000 0.279 173 I C 0.420 176.486 176.117 -0.086 0.000 1.171 173 I CA -0.163 61.100 61.300 -0.061 0.000 1.135 173 I CB 1.318 39.305 38.000 -0.021 0.000 1.445 173 I HN 0.713 nan 8.210 nan 0.000 0.541 174 G N 2.891 111.580 108.800 -0.185 0.000 4.180 174 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.166 174 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.166 174 G C 0.816 175.613 174.900 -0.170 0.000 0.816 174 G CA -0.253 44.743 45.100 -0.173 0.000 0.880 174 G HN 0.527 nan 8.290 nan 0.000 0.399 175 H N 0.552 119.633 119.070 0.018 0.000 2.563 175 H HA 0.239 4.793 4.556 -0.003 0.000 0.264 175 H C 2.154 177.492 175.328 0.017 0.000 0.957 175 H CA 1.056 57.114 56.048 0.016 0.000 1.173 175 H CB 0.926 30.696 29.762 0.014 0.000 1.420 175 H HN 0.354 nan 8.280 nan 0.000 0.551 176 S N 0.803 116.570 115.700 0.113 0.000 2.603 176 S HA -0.004 4.464 4.470 -0.003 0.000 0.220 176 S C 0.721 175.353 174.600 0.054 0.000 0.967 176 S CA -0.232 58.014 58.200 0.077 0.000 0.920 176 S CB -0.336 62.902 63.200 0.063 0.000 0.773 176 S HN 0.055 nan 8.310 nan 0.000 0.529 177 L N 3.308 124.556 121.223 0.043 0.000 2.485 177 L HA 0.335 4.673 4.340 -0.003 0.000 0.279 177 L C 0.218 177.108 176.870 0.034 0.000 1.124 177 L CA 0.299 55.161 54.840 0.036 0.000 0.888 177 L CB 0.024 42.095 42.059 0.021 0.000 1.217 177 L HN 0.335 nan 8.230 nan 0.000 0.464 178 S N 3.234 118.959 115.700 0.041 0.000 2.705 178 S HA 0.528 4.996 4.470 -0.003 0.000 0.280 178 S C -0.692 173.939 174.600 0.051 0.000 1.174 178 S CA -1.128 57.094 58.200 0.036 0.000 0.823 178 S CB 0.662 63.880 63.200 0.030 0.000 1.162 178 S HN 0.368 nan 8.310 nan 0.000 0.487 179 L N 2.050 123.301 121.223 0.046 0.000 2.615 179 L HA 0.471 4.809 4.340 -0.003 0.000 0.271 179 L C 1.340 178.253 176.870 0.072 0.000 1.183 179 L CA 2.316 57.198 54.840 0.070 0.000 0.933 179 L CB -0.541 41.548 42.059 0.051 0.000 1.199 179 L HN 1.409 nan 8.230 nan 0.000 0.487 180 G N 3.326 112.182 108.800 0.093 0.000 2.420 180 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.221 180 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.221 180 G C 0.164 175.093 174.900 0.049 0.000 1.117 180 G CA 0.234 45.370 45.100 0.061 0.000 0.657 180 G HN 0.749 nan 8.290 nan 0.000 0.512 181 D N 1.249 121.679 120.400 0.049 0.000 2.359 181 D HA 0.590 5.229 4.640 -0.003 0.000 0.230 181 D C 0.430 176.758 176.300 0.047 0.000 1.118 181 D CA 1.568 55.593 54.000 0.041 0.000 0.844 181 D CB 0.393 41.215 40.800 0.037 0.000 1.059 181 D HN 1.593 nan 8.370 nan 0.000 0.493 182 G N 3.440 112.266 108.800 0.043 0.000 2.674 182 G HA2 0.043 4.002 3.960 -0.003 0.000 0.686 182 G HA3 0.043 4.002 3.960 -0.003 0.000 0.686 182 G C -0.820 174.110 174.900 0.051 0.000 1.195 182 G CA -0.549 44.578 45.100 0.046 0.000 0.776 182 G HN 0.649 nan 8.290 nan 0.000 0.654 183 D N 0.338 120.765 120.400 0.046 0.000 2.304 183 D HA 0.620 5.258 4.640 -0.003 0.000 0.250 183 D C -0.226 176.114 176.300 0.067 0.000 1.107 183 D CA -0.421 53.607 54.000 0.048 0.000 0.885 183 D CB 1.914 42.736 40.800 0.037 0.000 1.192 183 D HN 1.072 nan 8.370 nan 0.000 0.436 184 L N 1.749 123.023 121.223 0.086 0.000 2.588 184 L HA 0.637 4.975 4.340 -0.003 0.000 0.263 184 L C -1.799 175.163 176.870 0.153 0.000 0.935 184 L CA -0.340 54.576 54.840 0.127 0.000 0.891 184 L CB 1.878 44.037 42.059 0.167 0.000 1.318 184 L HN 0.683 nan 8.230 nan 0.000 0.409 185 A N 4.413 127.331 122.820 0.164 0.000 2.342 185 A HA 0.882 5.200 4.320 -0.003 0.000 0.323 185 A C -1.421 176.299 177.584 0.226 0.000 1.125 185 A CA -0.557 51.605 52.037 0.209 0.000 0.785 185 A CB 1.697 20.851 19.000 0.256 0.000 1.221 185 A HN 0.550 nan 8.150 nan 0.000 0.463 186 V N 2.750 122.829 119.914 0.276 0.000 2.487 186 V HA 0.539 4.657 4.120 -0.003 0.000 0.298 186 V C -0.457 175.770 176.094 0.222 0.000 1.028 186 V CA -0.518 61.907 62.300 0.208 0.000 0.860 186 V CB 1.552 33.468 31.823 0.156 0.000 0.991 186 V HN 0.674 nan 8.190 nan 0.000 0.427 187 V N 4.813 124.829 119.914 0.169 0.000 2.604 187 V HA 0.578 4.697 4.120 -0.003 0.000 0.305 187 V C -0.069 176.091 176.094 0.111 0.000 1.043 187 V CA -0.819 61.589 62.300 0.180 0.000 0.888 187 V CB 2.018 33.928 31.823 0.145 0.000 0.995 187 V HN 0.872 nan 8.190 nan 0.000 0.429 188 R N 2.887 123.457 120.500 0.117 0.000 2.295 188 R HA 0.816 5.155 4.340 -0.003 0.000 0.324 188 R C -0.727 175.617 176.300 0.073 0.000 0.968 188 R CA -0.106 56.029 56.100 0.060 0.000 0.837 188 R CB 1.443 31.765 30.300 0.036 0.000 1.133 188 R HN 0.953 nan 8.270 nan 0.000 0.450 189 A N 3.585 126.431 122.820 0.044 0.000 2.604 189 A HA 0.298 4.616 4.320 -0.003 0.000 0.295 189 A C 0.025 177.638 177.584 0.049 0.000 1.067 189 A CA -0.790 51.281 52.037 0.057 0.000 0.683 189 A CB 1.659 20.703 19.000 0.073 0.000 1.281 189 A HN 0.756 nan 8.150 nan 0.000 0.407 190 R N 0.330 120.865 120.500 0.058 0.000 2.081 190 R HA -0.110 4.229 4.340 -0.003 0.000 0.235 190 R C -0.244 176.170 176.300 0.190 0.000 1.131 190 R CA 1.769 57.923 56.100 0.090 0.000 0.960 190 R CB -0.132 30.210 30.300 0.071 0.000 0.856 190 R HN 0.799 nan 8.270 nan 0.000 0.436 191 D N -0.139 120.338 120.400 0.129 0.000 2.339 191 D HA 0.155 4.794 4.640 -0.003 0.000 0.241 191 D C 0.436 176.802 176.300 0.110 0.000 1.183 191 D CA 0.143 54.209 54.000 0.110 0.000 0.859 191 D CB 1.572 42.422 40.800 0.084 0.000 1.067 191 D HN 0.160 nan 8.370 nan 0.000 0.484 192 A N 3.126 126.022 122.820 0.127 0.000 2.015 192 A HA -0.094 4.224 4.320 -0.003 0.000 0.219 192 A C 2.176 179.779 177.584 0.032 0.000 1.163 192 A CA 1.068 53.174 52.037 0.115 0.000 0.646 192 A CB -0.149 18.937 19.000 0.143 0.000 0.806 192 A HN 0.561 nan 8.150 nan 0.000 0.448 193 S N -0.296 115.408 115.700 0.006 0.000 2.356 193 S HA -0.152 4.316 4.470 -0.003 0.000 0.223 193 S C 1.879 176.459 174.600 -0.035 0.000 1.032 193 S CA 1.486 59.673 58.200 -0.021 0.000 1.005 193 S CB -0.457 62.738 63.200 -0.008 0.000 0.867 193 S HN 0.552 nan 8.310 nan 0.000 0.449 194 L N 2.053 123.264 121.223 -0.020 0.000 2.017 194 L HA -0.013 4.325 4.340 -0.003 0.000 0.208 194 L C 2.368 179.201 176.870 -0.063 0.000 1.073 194 L CA 2.006 56.815 54.840 -0.051 0.000 0.745 194 L CB -1.067 40.977 42.059 -0.025 0.000 0.894 194 L HN 0.240 nan 8.230 nan 0.000 0.432 195 A N -0.890 121.920 122.820 -0.017 0.000 1.908 195 A HA -0.275 4.043 4.320 -0.003 0.000 0.218 195 A C 2.131 179.686 177.584 -0.049 0.000 1.181 195 A CA 1.995 54.023 52.037 -0.016 0.000 0.627 195 A CB -0.967 18.053 19.000 0.033 0.000 0.818 195 A HN 0.608 nan 8.150 nan 0.000 0.445 196 D N -0.369 120.008 120.400 -0.039 0.000 2.103 196 D HA 0.031 4.670 4.640 -0.003 0.000 0.199 196 D C 2.122 178.372 176.300 -0.084 0.000 0.978 196 D CA 1.493 55.466 54.000 -0.044 0.000 0.829 196 D CB -0.281 40.501 40.800 -0.031 0.000 0.981 196 D HN 0.297 nan 8.370 nan 0.000 0.464 197 A N 0.737 123.494 122.820 -0.106 0.000 1.902 197 A HA 0.026 4.344 4.320 -0.003 0.000 0.217 197 A C 2.389 179.841 177.584 -0.221 0.000 1.181 197 A CA 2.304 54.260 52.037 -0.135 0.000 0.623 197 A CB -0.964 17.959 19.000 -0.128 0.000 0.818 197 A HN 0.296 nan 8.150 nan 0.000 0.443 198 A N -0.131 122.507 122.820 -0.303 0.000 1.933 198 A HA 0.146 4.464 4.320 -0.003 0.000 0.218 198 A C 2.469 179.645 177.584 -0.680 0.000 1.175 198 A CA 2.052 53.707 52.037 -0.637 0.000 0.628 198 A CB -0.947 17.673 19.000 -0.634 0.000 0.814 198 A HN 1.077 nan 8.150 nan 0.000 0.444 199 A N -1.137 121.510 122.820 -0.289 0.000 1.972 199 A HA -0.057 4.262 4.320 -0.003 0.000 0.219 199 A C 2.275 179.825 177.584 -0.057 0.000 1.169 199 A CA 2.211 54.190 52.037 -0.096 0.000 0.635 199 A CB -1.067 17.929 19.000 -0.007 0.000 0.810 199 A HN 0.431 nan 8.150 nan 0.000 0.446 200 T N 0.122 114.620 114.554 -0.093 0.000 2.737 200 T HA 0.037 4.385 4.350 -0.003 0.000 0.265 200 T C 2.297 176.971 174.700 -0.044 0.000 1.038 200 T CA 1.493 63.565 62.100 -0.047 0.000 1.144 200 T CB -0.449 68.390 68.868 -0.047 0.000 0.866 200 T HN 0.581 nan 8.240 nan 0.000 0.434 201 A N 1.356 124.101 122.820 -0.126 0.000 1.883 201 A HA -0.044 4.274 4.320 -0.003 0.000 0.217 201 A C 1.956 179.605 177.584 0.109 0.000 1.186 201 A CA 1.456 53.453 52.037 -0.067 0.000 0.624 201 A CB -0.915 17.984 19.000 -0.168 0.000 0.822 201 A HN 0.432 nan 8.150 nan 0.000 0.444 202 F N 0.310 120.259 119.950 -0.001 0.000 2.186 202 F HA 0.039 4.564 4.527 -0.003 0.000 0.299 202 F C 2.647 178.450 175.800 0.003 0.000 1.090 202 F CA 0.231 58.230 58.000 -0.001 0.000 1.307 202 F CB -1.534 37.471 39.000 0.007 0.000 1.019 202 F HN 0.257 nan 8.300 nan 0.000 0.489 203 G N -0.088 108.825 108.800 0.188 0.000 2.446 203 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.217 203 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.217 203 G C 0.927 175.876 174.900 0.081 0.000 1.168 203 G CA 0.368 45.534 45.100 0.111 0.000 0.771 203 G HN 0.341 nan 8.290 nan 0.000 0.551 207 R N 0.396 120.901 120.500 0.008 0.000 2.194 207 R HA 0.366 4.704 4.340 -0.003 0.000 0.194 207 R C 0.151 176.453 176.300 0.003 0.000 0.985 207 R CA 0.018 56.123 56.100 0.008 0.000 1.104 207 R CB 0.704 31.008 30.300 0.006 0.000 1.092 207 R HN 0.320 nan 8.270 nan 0.000 0.555 208 R N -0.730 119.767 120.500 -0.004 0.000 2.808 208 R HA 0.452 4.790 4.340 -0.003 0.000 0.272 208 R C 0.414 176.705 176.300 -0.015 0.000 0.995 208 R CA -0.145 55.951 56.100 -0.007 0.000 0.917 208 R CB 0.803 31.099 30.300 -0.007 0.000 1.217 208 R HN 0.045 nan 8.270 nan 0.000 0.471 209 A N 0.999 123.810 122.820 -0.015 0.000 1.957 209 A HA -0.315 4.004 4.320 -0.003 0.000 0.224 209 A C 1.238 178.804 177.584 -0.030 0.000 1.287 209 A CA 2.607 54.631 52.037 -0.022 0.000 0.682 209 A CB -0.620 18.369 19.000 -0.017 0.000 0.833 209 A HN 0.743 nan 8.150 nan 0.000 0.482 210 D N -0.299 120.086 120.400 -0.026 0.000 2.309 210 D HA -0.063 4.576 4.640 -0.003 0.000 0.212 210 D C 1.238 177.514 176.300 -0.039 0.000 0.968 210 D CA 1.025 55.006 54.000 -0.031 0.000 0.882 210 D CB -0.292 40.493 40.800 -0.024 0.000 0.918 210 D HN 0.505 nan 8.370 nan 0.000 0.503 211 D N -0.363 120.014 120.400 -0.038 0.000 2.269 211 D HA -0.060 4.578 4.640 -0.003 0.000 0.208 211 D C 2.165 178.424 176.300 -0.069 0.000 0.963 211 D CA 0.165 54.138 54.000 -0.045 0.000 0.864 211 D CB 0.244 41.026 40.800 -0.029 0.000 0.936 211 D HN 0.097 nan 8.370 nan 0.000 0.505 212 V N 1.845 121.716 119.914 -0.072 0.000 2.282 212 V HA -0.290 3.828 4.120 -0.003 0.000 0.249 212 V C 2.630 178.656 176.094 -0.113 0.000 1.057 212 V CA 2.008 64.249 62.300 -0.098 0.000 1.032 212 V CB -0.731 31.034 31.823 -0.096 0.000 0.645 212 V HN 0.196 nan 8.190 nan 0.000 0.447 213 A N -0.319 122.447 122.820 -0.090 0.000 1.972 213 A HA -0.077 4.241 4.320 -0.003 0.000 0.219 213 A C 2.394 179.908 177.584 -0.117 0.000 1.169 213 A CA 1.926 53.909 52.037 -0.090 0.000 0.635 213 A CB -0.676 18.286 19.000 -0.064 0.000 0.810 213 A HN 0.593 nan 8.150 nan 0.000 0.446 214 A N -0.624 122.128 122.820 -0.113 0.000 1.933 214 A HA 0.034 4.352 4.320 -0.003 0.000 0.218 214 A C 2.206 179.663 177.584 -0.211 0.000 1.175 214 A CA 1.722 53.682 52.037 -0.129 0.000 0.628 214 A CB -0.722 18.224 19.000 -0.090 0.000 0.814 214 A HN 0.348 nan 8.150 nan 0.000 0.444 215 V N 0.454 120.215 119.914 -0.256 0.000 2.323 215 V HA -0.212 3.907 4.120 -0.003 0.000 0.244 215 V C 3.034 178.811 176.094 -0.527 0.000 1.041 215 V CA 2.416 64.430 62.300 -0.476 0.000 1.025 215 V CB -1.281 30.297 31.823 -0.407 0.000 0.656 215 V HN 0.829 nan 8.190 nan 0.000 0.451 216 T N -1.653 112.716 114.554 -0.308 0.000 2.788 216 T HA -0.255 4.093 4.350 -0.003 0.000 0.268 216 T C 1.735 176.237 174.700 -0.331 0.000 1.044 216 T CA 1.791 63.760 62.100 -0.219 0.000 1.139 216 T CB -0.314 68.523 68.868 -0.051 0.000 0.867 216 T HN 0.589 nan 8.240 nan 0.000 0.454 217 E N 1.108 121.140 120.200 -0.280 0.000 2.047 217 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 217 E C 2.583 178.981 176.600 -0.336 0.000 0.987 217 E CA 0.722 56.953 56.400 -0.282 0.000 0.799 217 E CB -0.144 29.448 29.700 -0.180 0.000 0.752 217 E HN 0.490 nan 8.360 nan 0.000 0.449 218 R N -0.050 120.257 120.500 -0.322 0.000 2.096 218 R HA -0.150 4.189 4.340 -0.003 0.000 0.235 218 R C 2.229 178.346 176.300 -0.305 0.000 1.127 218 R CA 1.263 57.203 56.100 -0.268 0.000 0.968 218 R CB -0.277 29.906 30.300 -0.195 0.000 0.861 218 R HN 0.225 nan 8.270 nan 0.000 0.440 219 A N 0.634 123.158 122.820 -0.494 0.000 1.902 219 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 219 A C 2.323 179.414 177.584 -0.823 0.000 1.181 219 A CA 1.697 53.499 52.037 -0.392 0.000 0.623 219 A CB -0.714 18.122 19.000 -0.272 0.000 0.818 219 A HN 0.523 nan 8.150 nan 0.000 0.443 220 A N -0.869 121.208 122.820 -1.237 0.000 1.933 220 A HA -0.211 4.108 4.320 -0.003 0.000 0.218 220 A C 2.092 179.317 177.584 -0.598 0.000 1.175 220 A CA 1.679 52.858 52.037 -1.430 0.000 0.628 220 A CB -0.518 17.793 19.000 -1.148 0.000 0.814 220 A HN 0.655 nan 8.150 nan 0.000 0.444 221 Q N -0.645 118.923 119.800 -0.386 0.000 2.167 221 Q HA 0.011 4.350 4.340 -0.003 0.000 0.202 221 Q C 1.453 177.376 176.000 -0.129 0.000 0.970 221 Q CA 1.057 56.744 55.803 -0.194 0.000 0.855 221 Q CB -0.207 28.448 28.738 -0.139 0.000 0.911 221 Q HN 0.678 nan 8.270 nan 0.000 0.438 222 L N -0.144 121.000 121.223 -0.131 0.000 2.612 222 L HA 0.126 4.464 4.340 -0.003 0.000 0.230 222 L C 2.016 178.885 176.870 -0.001 0.000 1.140 222 L CA -0.159 54.661 54.840 -0.033 0.000 0.896 222 L CB -0.300 41.786 42.059 0.044 0.000 1.065 222 L HN 0.156 nan 8.230 nan 0.000 0.447 223 A N 0.805 123.607 122.820 -0.030 0.000 1.908 223 A HA -0.245 4.074 4.320 -0.003 0.000 0.218 223 A C 2.528 180.176 177.584 0.106 0.000 1.181 223 A CA 2.160 54.275 52.037 0.129 0.000 0.627 223 A CB -0.589 18.560 19.000 0.248 0.000 0.818 223 A HN 0.526 nan 8.150 nan 0.000 0.445 224 S N 0.198 115.934 115.700 0.060 0.000 2.474 224 S HA -0.070 4.399 4.470 -0.003 0.000 0.235 224 S C 1.457 176.085 174.600 0.048 0.000 0.997 224 S CA 1.160 59.391 58.200 0.052 0.000 0.949 224 S CB -0.797 62.423 63.200 0.034 0.000 0.766 224 S HN 0.906 nan 8.310 nan 0.000 0.517 225 I N -3.223 117.373 120.570 0.043 0.000 3.956 225 I HA 0.664 4.833 4.170 -0.003 0.000 0.333 225 I C 1.337 177.486 176.117 0.052 0.000 1.302 225 I CA 0.157 61.480 61.300 0.039 0.000 1.122 225 I CB 0.230 38.237 38.000 0.011 0.000 1.013 225 I HN 0.297 nan 8.210 nan 0.000 0.405 226 G N 1.492 110.336 108.800 0.073 0.000 2.318 226 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.172 226 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.172 226 G C 0.051 175.018 174.900 0.112 0.000 1.002 226 G CA -0.425 44.726 45.100 0.085 0.000 0.697 226 G HN 0.281 nan 8.290 nan 0.000 0.483 227 I N 1.809 122.465 120.570 0.143 0.000 2.436 227 I HA 0.199 4.367 4.170 -0.003 0.000 0.289 227 I C 1.325 177.641 176.117 0.332 0.000 1.083 227 I CA 0.231 61.661 61.300 0.216 0.000 1.372 227 I CB 1.014 39.151 38.000 0.228 0.000 1.408 227 I HN 0.229 nan 8.210 nan 0.000 0.516 228 E N 4.210 124.560 120.200 0.251 0.000 2.364 228 E HA 0.232 4.581 4.350 -0.003 0.000 0.196 228 E C 0.726 177.353 176.600 0.044 0.000 0.990 228 E CA -0.166 56.323 56.400 0.149 0.000 0.886 228 E CB 0.631 30.358 29.700 0.045 0.000 0.866 228 E HN 0.834 nan 8.360 nan 0.000 0.493 229 G N 0.183 109.112 108.800 0.216 0.000 2.519 229 G HA2 0.397 4.356 3.960 -0.003 0.000 0.292 229 G HA3 0.397 4.356 3.960 -0.003 0.000 0.292 229 G C -2.061 173.034 174.900 0.325 0.000 1.507 229 G CA -0.519 44.672 45.100 0.151 0.000 0.806 229 G HN -0.003 nan 8.290 nan 0.000 0.523 230 V N 0.359 120.483 119.914 0.349 0.000 2.888 230 V HA 0.786 4.905 4.120 -0.003 0.000 0.309 230 V C -1.875 174.366 176.094 0.245 0.000 1.114 230 V CA -0.946 61.537 62.300 0.304 0.000 0.940 230 V CB 2.060 34.053 31.823 0.282 0.000 1.021 230 V HN 1.093 nan 8.190 nan 0.000 0.426 231 Y N 5.415 125.778 120.300 0.105 0.000 2.328 231 Y HA 0.821 5.370 4.550 -0.002 0.000 0.336 231 Y C -0.123 175.815 175.900 0.064 0.000 0.960 231 Y CA -0.104 58.035 58.100 0.066 0.000 1.134 231 Y CB 1.591 40.078 38.460 0.044 0.000 1.166 231 Y HN 0.882 nan 8.280 nan 0.000 0.464 232 A N 6.485 129.024 122.820 -0.469 0.000 2.356 232 A HA 0.588 4.906 4.320 -0.003 0.000 0.310 232 A C -1.465 175.845 177.584 -0.457 0.000 1.075 232 A CA -0.725 51.124 52.037 -0.312 0.000 0.746 232 A CB 1.554 20.450 19.000 -0.174 0.000 1.221 232 A HN 0.764 nan 8.150 nan 0.000 0.443 233 Q N 0.616 120.273 119.800 -0.238 0.000 2.337 233 Q HA 0.618 4.956 4.340 -0.003 0.000 0.270 233 Q C -1.745 174.231 176.000 -0.040 0.000 1.043 233 Q CA -0.495 55.226 55.803 -0.136 0.000 0.794 233 Q CB 2.274 31.028 28.738 0.027 0.000 1.281 233 Q HN 1.033 nan 8.270 nan 0.000 0.446 234 C N 2.031 121.309 119.300 -0.037 0.000 3.094 234 C HA 0.594 5.053 4.460 -0.003 0.000 0.414 234 C C 0.513 175.496 174.990 -0.012 0.000 0.993 234 C CA 0.691 59.702 59.018 -0.012 0.000 1.217 234 C CB 0.438 28.168 27.740 -0.016 0.000 1.603 234 C HN 1.127 nan 8.230 nan 0.000 0.564 235 G N 3.863 112.663 108.800 0.001 0.000 2.295 235 G HA2 0.240 4.198 3.960 -0.003 0.000 0.287 235 G HA3 0.240 4.198 3.960 -0.003 0.000 0.287 235 G C 1.516 176.415 174.900 -0.002 0.000 1.055 235 G CA 1.486 46.587 45.100 0.001 0.000 0.922 235 G HN 2.979 nan 8.290 nan 0.000 0.503 236 G N -1.602 107.199 108.800 0.002 0.000 2.184 236 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.264 236 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.264 236 G C 0.554 175.449 174.900 -0.008 0.000 0.975 236 G CA 0.998 46.099 45.100 0.002 0.000 0.642 236 G HN 1.025 nan 8.290 nan 0.000 0.536 237 R N -0.103 120.384 120.500 -0.022 0.000 2.407 237 R HA 0.707 5.046 4.340 -0.003 0.000 0.303 237 R C -0.148 176.106 176.300 -0.075 0.000 0.981 237 R CA -0.559 55.517 56.100 -0.041 0.000 0.905 237 R CB 1.326 31.600 30.300 -0.043 0.000 1.099 237 R HN 0.311 nan 8.270 nan 0.000 0.459 238 I N 0.889 121.404 120.570 -0.091 0.000 2.466 238 I HA 0.405 4.574 4.170 -0.003 0.000 0.289 238 I C 0.199 176.213 176.117 -0.172 0.000 1.026 238 I CA -0.745 60.448 61.300 -0.177 0.000 1.078 238 I CB 2.375 40.312 38.000 -0.104 0.000 1.249 238 I HN 0.611 nan 8.210 nan 0.000 0.429 239 G N 6.748 115.396 108.800 -0.253 0.000 2.617 239 G HA2 0.817 4.776 3.960 -0.003 0.000 0.306 239 G HA3 0.817 4.776 3.960 -0.003 0.000 0.306 239 G C -1.262 173.539 174.900 -0.165 0.000 1.360 239 G CA -0.382 44.623 45.100 -0.157 0.000 0.983 239 G HN 0.459 nan 8.290 nan 0.000 0.496 240 I N 1.052 121.598 120.570 -0.039 0.000 2.533 240 I HA 0.483 4.651 4.170 -0.003 0.000 0.290 240 I C -1.315 174.871 176.117 0.114 0.000 1.056 240 I CA -0.701 60.620 61.300 0.036 0.000 1.057 240 I CB 2.600 40.636 38.000 0.059 0.000 1.240 240 I HN 0.633 nan 8.210 nan 0.000 0.423 241 W N 6.650 127.937 121.300 -0.023 0.000 2.819 241 W HA 0.698 5.357 4.660 -0.002 0.000 0.337 241 W C 0.381 176.905 176.519 0.008 0.000 1.077 241 W CA 0.538 57.872 57.345 -0.019 0.000 1.226 241 W CB 1.522 30.956 29.460 -0.044 0.000 1.419 241 W HN 0.829 nan 8.180 nan 0.000 0.502 242 G N 3.280 111.132 108.800 -1.579 0.000 2.512 242 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.254 242 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.254 242 G C -0.309 174.197 174.900 -0.657 0.000 1.199 242 G CA 0.313 44.457 45.100 -1.592 0.000 0.941 242 G HN 0.783 nan 8.290 nan 0.000 0.569 246 L N 2.474 123.681 121.223 -0.026 0.000 2.325 246 L HA 0.831 5.169 4.340 -0.003 0.000 0.279 246 L C 0.039 176.887 176.870 -0.036 0.000 1.054 246 L CA -0.725 54.093 54.840 -0.037 0.000 0.804 246 L CB 1.590 43.636 42.059 -0.022 0.000 1.200 246 L HN 0.587 nan 8.230 nan 0.000 0.436 247 A N 3.160 125.953 122.820 -0.046 0.000 2.342 247 A HA 0.840 5.158 4.320 -0.003 0.000 0.323 247 A C -0.477 177.083 177.584 -0.040 0.000 1.125 247 A CA -0.484 51.530 52.037 -0.039 0.000 0.785 247 A CB 1.461 20.436 19.000 -0.041 0.000 1.221 247 A HN 0.428 nan 8.150 nan 0.000 0.463 248 V N 0.000 119.896 119.914 -0.030 0.000 2.409 248 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 248 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 248 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556