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 1z9d_1_A DATA FIRST_RESID 4 DATA SEQUENCE EPKYQRILIK LSGEALAGEK GVGIDIPTVQ AIAKEIAEVH VSGVQIALVI DATA SEQUENCE GGGNLWRGEP AADAGXDRVQ ADYTGXLGTV XNALVXADSL QHYGVDTRVQ DATA SEQUENCE TAIPXQNVAE PYIRGRALRH LEKNRIVVFG AGIGSPYFST DTTAALRAAE DATA SEQUENCE IEADAILXAK NGVDGVYNAD PKKDANAVKF DELTHGEVIK RGLKIXDATA DATA SEQUENCE STLSXDNDID LVVFNXNEAG NIQRVVFGEH IGTTVSNK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.744 176.600 0.241 0.000 1.382 4 E CA 0.000 56.472 56.400 0.121 0.000 0.976 4 E CB 0.000 29.722 29.700 0.037 0.000 0.812 5 P HA 0.130 nan 4.420 nan 0.000 0.275 5 P C 0.242 177.529 177.300 -0.022 0.000 1.227 5 P CA -0.481 62.687 63.100 0.114 0.000 0.781 5 P CB 1.924 33.574 31.700 -0.083 0.000 0.906 6 K N 2.022 122.342 120.400 -0.133 0.000 2.211 6 K HA -0.091 4.230 4.320 0.001 0.000 0.203 6 K C -0.202 176.088 176.600 -0.515 0.000 1.050 6 K CA 0.986 57.054 56.287 -0.364 0.000 0.945 6 K CB -0.073 32.094 32.500 -0.555 0.000 0.732 6 K HN 0.494 nan 8.250 nan 0.000 0.451 7 Y N -0.297 119.965 120.300 -0.063 0.000 2.446 7 Y HA 0.172 4.723 4.550 0.001 0.000 0.345 7 Y C 0.576 176.445 175.900 -0.051 0.000 0.984 7 Y CA -1.127 56.941 58.100 -0.052 0.000 1.058 7 Y CB 2.137 40.560 38.460 -0.062 0.000 1.220 7 Y HN -0.131 nan 8.280 nan 0.000 0.455 8 Q N 0.926 120.809 119.800 0.138 0.000 2.391 8 Q HA 0.174 4.515 4.340 0.001 0.000 0.211 8 Q C 0.011 176.050 176.000 0.065 0.000 0.908 8 Q CA 0.400 56.246 55.803 0.071 0.000 0.920 8 Q CB 0.801 29.573 28.738 0.056 0.000 1.056 8 Q HN 0.464 nan 8.270 nan 0.000 0.523 9 R N 0.662 121.212 120.500 0.083 0.000 2.512 9 R HA 0.436 4.776 4.340 0.001 0.000 0.291 9 R C -1.643 174.674 176.300 0.027 0.000 1.097 9 R CA -0.475 55.658 56.100 0.056 0.000 0.940 9 R CB 0.692 31.029 30.300 0.061 0.000 1.198 9 R HN 0.137 nan 8.270 nan 0.000 0.429 10 I N 1.201 121.774 120.570 0.004 0.000 2.957 10 I HA 0.612 4.782 4.170 0.001 0.000 0.310 10 I C -1.515 174.602 176.117 -0.001 0.000 1.063 10 I CA -1.148 60.123 61.300 -0.047 0.000 1.033 10 I CB 1.955 39.895 38.000 -0.099 0.000 1.230 10 I HN 0.557 nan 8.210 nan 0.000 0.447 11 L N 4.325 125.545 121.223 -0.004 0.000 2.372 11 L HA 0.632 4.972 4.340 0.001 0.000 0.273 11 L C -1.240 175.651 176.870 0.035 0.000 0.989 11 L CA -0.403 54.462 54.840 0.043 0.000 0.841 11 L CB 0.904 43.005 42.059 0.070 0.000 1.225 11 L HN 0.603 nan 8.230 nan 0.000 0.414 12 I N 5.037 125.634 120.570 0.044 0.000 2.371 12 I HA 0.241 4.412 4.170 0.001 0.000 0.290 12 I C 0.058 176.200 176.117 0.041 0.000 1.028 12 I CA -0.155 61.177 61.300 0.053 0.000 1.345 12 I CB 1.025 39.060 38.000 0.058 0.000 1.407 12 I HN 0.553 nan 8.210 nan 0.000 0.501 13 K N 7.952 128.369 120.400 0.027 0.000 2.240 13 K HA 0.592 4.912 4.320 0.001 0.000 0.271 13 K C -1.391 175.200 176.600 -0.015 0.000 1.018 13 K CA -0.505 55.789 56.287 0.012 0.000 0.874 13 K CB 0.924 33.428 32.500 0.005 0.000 1.098 13 K HN 0.581 nan 8.250 nan 0.000 0.458 14 L N 2.833 124.051 121.223 -0.007 0.000 2.342 14 L HA 0.372 4.712 4.340 0.001 0.000 0.271 14 L C 0.076 176.938 176.870 -0.013 0.000 1.008 14 L CA -0.905 53.922 54.840 -0.021 0.000 0.818 14 L CB 2.101 44.153 42.059 -0.011 0.000 1.296 14 L HN 0.748 nan 8.230 nan 0.000 0.427 15 S N 0.307 115.994 115.700 -0.022 0.000 2.610 15 S HA 0.313 4.783 4.470 0.001 0.000 0.273 15 S C 1.094 175.693 174.600 -0.001 0.000 1.274 15 S CA -0.138 58.056 58.200 -0.010 0.000 1.023 15 S CB 1.625 64.814 63.200 -0.018 0.000 0.962 15 S HN 0.795 nan 8.310 nan 0.000 0.523 16 G N 1.615 110.421 108.800 0.011 0.000 2.469 16 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 16 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 16 G C 1.242 176.148 174.900 0.009 0.000 1.150 16 G CA 0.723 45.834 45.100 0.017 0.000 0.763 16 G HN 0.814 nan 8.290 nan 0.000 0.561 17 E N 1.289 121.491 120.200 0.003 0.000 2.097 17 E HA -0.211 4.139 4.350 0.001 0.000 0.196 17 E C 2.805 179.402 176.600 -0.005 0.000 1.000 17 E CA 1.157 57.556 56.400 -0.002 0.000 0.804 17 E CB -0.892 28.803 29.700 -0.009 0.000 0.740 17 E HN 0.419 nan 8.360 nan 0.000 0.454 18 A N 0.978 123.792 122.820 -0.010 0.000 2.194 18 A HA -0.121 4.199 4.320 0.001 0.000 0.220 18 A C 2.112 179.693 177.584 -0.006 0.000 1.162 18 A CA 1.010 53.040 52.037 -0.013 0.000 0.674 18 A CB -0.477 18.510 19.000 -0.022 0.000 0.789 18 A HN 0.218 nan 8.150 nan 0.000 0.470 19 L N -2.545 118.677 121.223 -0.002 0.000 2.731 19 L HA 0.221 4.561 4.340 0.001 0.000 0.240 19 L C 2.450 179.322 176.870 0.003 0.000 1.120 19 L CA 0.586 55.426 54.840 0.001 0.000 0.913 19 L CB -0.188 41.873 42.059 0.002 0.000 1.213 19 L HN 0.311 nan 8.230 nan 0.000 0.515 20 A N 0.551 123.373 122.820 0.004 0.000 1.970 20 A HA 0.398 4.718 4.320 0.001 0.000 0.216 20 A C 1.527 179.113 177.584 0.003 0.000 1.170 20 A CA 1.113 53.153 52.037 0.005 0.000 0.645 20 A CB -0.310 18.693 19.000 0.005 0.000 0.816 20 A HN 0.456 nan 8.150 nan 0.000 0.447 21 G N -0.689 108.111 108.800 0.001 0.000 2.512 21 G HA2 -0.259 3.701 3.960 0.001 0.000 0.240 21 G HA3 -0.259 3.701 3.960 0.001 0.000 0.240 21 G C 0.521 175.421 174.900 0.001 0.000 1.246 21 G CA 0.227 45.328 45.100 0.002 0.000 0.919 21 G HN 0.297 nan 8.290 nan 0.000 0.577 22 E N 0.708 120.909 120.200 0.002 0.000 2.037 22 E HA -0.248 4.103 4.350 0.001 0.000 0.214 22 E C 2.467 179.067 176.600 -0.001 0.000 1.041 22 E CA 1.937 58.337 56.400 0.001 0.000 0.872 22 E CB -0.598 29.104 29.700 0.002 0.000 0.785 22 E HN 0.604 nan 8.360 nan 0.000 0.476 23 K N -0.683 119.717 120.400 -0.000 0.000 1.998 23 K HA -0.234 4.086 4.320 0.001 0.000 0.228 23 K C 1.939 178.537 176.600 -0.004 0.000 1.053 23 K CA 2.064 58.350 56.287 -0.001 0.000 0.988 23 K CB -0.668 31.833 32.500 0.001 0.000 0.735 23 K HN 0.532 nan 8.250 nan 0.000 0.448 24 G N -0.491 108.307 108.800 -0.002 0.000 2.367 24 G HA2 -0.167 3.793 3.960 0.001 0.000 0.181 24 G HA3 -0.167 3.793 3.960 0.001 0.000 0.181 24 G C 0.022 174.921 174.900 -0.002 0.000 1.000 24 G CA 0.106 45.203 45.100 -0.005 0.000 0.693 24 G HN 0.446 nan 8.290 nan 0.000 0.480 25 V N -1.841 118.075 119.914 0.002 0.000 3.074 25 V HA 1.007 5.127 4.120 0.001 0.000 0.314 25 V C 0.952 177.054 176.094 0.014 0.000 1.117 25 V CA 0.116 62.421 62.300 0.009 0.000 1.014 25 V CB 1.273 33.100 31.823 0.007 0.000 1.057 25 V HN 2.248 nan 8.190 nan 0.000 0.438 26 G N 1.465 110.279 108.800 0.024 0.000 2.741 26 G HA2 -0.119 3.842 3.960 0.001 0.000 0.222 26 G HA3 -0.119 3.842 3.960 0.001 0.000 0.222 26 G C -0.896 174.015 174.900 0.018 0.000 1.364 26 G CA -0.077 45.037 45.100 0.023 0.000 0.866 26 G HN 1.437 nan 8.290 nan 0.000 0.555 27 I N 0.418 120.996 120.570 0.014 0.000 2.418 27 I HA 0.361 4.532 4.170 0.001 0.000 0.287 27 I C -0.813 175.306 176.117 0.004 0.000 1.008 27 I CA -0.500 60.805 61.300 0.008 0.000 1.104 27 I CB 1.964 39.968 38.000 0.006 0.000 1.264 27 I HN 0.520 nan 8.210 nan 0.000 0.438 28 D N 6.445 126.847 120.400 0.002 0.000 2.467 28 D HA 0.352 4.993 4.640 0.001 0.000 0.220 28 D C 1.123 177.422 176.300 -0.003 0.000 1.103 28 D CA -0.273 53.728 54.000 0.001 0.000 0.886 28 D CB 0.840 41.642 40.800 0.004 0.000 1.025 28 D HN 0.419 nan 8.370 nan 0.000 0.514 29 I N 4.956 125.520 120.570 -0.009 0.000 2.145 29 I HA -0.211 3.959 4.170 0.001 0.000 0.244 29 I C -0.492 175.616 176.117 -0.014 0.000 1.075 29 I CA 0.972 62.260 61.300 -0.022 0.000 1.332 29 I CB -1.159 36.820 38.000 -0.034 0.000 1.033 29 I HN 0.491 nan 8.210 nan 0.000 0.410 30 P HA -0.162 nan 4.420 nan 0.000 0.217 30 P C 1.525 178.837 177.300 0.019 0.000 1.148 30 P CA 1.714 64.822 63.100 0.014 0.000 0.828 30 P CB -0.237 31.473 31.700 0.017 0.000 0.783 31 T N -0.028 114.532 114.554 0.011 0.000 2.812 31 T HA -0.042 4.309 4.350 0.001 0.000 0.264 31 T C 1.997 176.702 174.700 0.009 0.000 1.042 31 T CA 1.133 63.239 62.100 0.010 0.000 1.140 31 T CB -0.799 68.072 68.868 0.006 0.000 0.870 31 T HN -0.094 nan 8.240 nan 0.000 0.445 32 V N 1.912 121.828 119.914 0.003 0.000 2.343 32 V HA -0.228 3.893 4.120 0.001 0.000 0.247 32 V C 2.580 178.684 176.094 0.016 0.000 1.051 32 V CA 1.629 63.930 62.300 0.001 0.000 1.036 32 V CB -0.810 31.006 31.823 -0.012 0.000 0.654 32 V HN 0.521 nan 8.190 nan 0.000 0.451 33 Q N 0.121 119.941 119.800 0.034 0.000 2.124 33 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 33 Q C 2.449 178.502 176.000 0.090 0.000 0.977 33 Q CA 1.679 57.554 55.803 0.119 0.000 0.850 33 Q CB -0.461 28.354 28.738 0.129 0.000 0.901 33 Q HN 0.683 nan 8.270 nan 0.000 0.429 34 A N 1.148 123.993 122.820 0.042 0.000 1.908 34 A HA -0.178 4.142 4.320 0.001 0.000 0.218 34 A C 2.037 179.598 177.584 -0.038 0.000 1.181 34 A CA 1.256 53.296 52.037 0.004 0.000 0.627 34 A CB -0.580 18.428 19.000 0.013 0.000 0.818 34 A HN 0.316 nan 8.150 nan 0.000 0.445 35 I N -0.588 119.969 120.570 -0.022 0.000 2.353 35 I HA -0.164 4.006 4.170 0.001 0.000 0.248 35 I C 2.882 178.964 176.117 -0.057 0.000 1.119 35 I CA 0.868 62.151 61.300 -0.028 0.000 1.417 35 I CB -0.389 37.605 38.000 -0.010 0.000 1.078 35 I HN 0.329 nan 8.210 nan 0.000 0.421 36 A N 1.057 123.845 122.820 -0.052 0.000 1.930 36 A HA -0.231 4.089 4.320 0.001 0.000 0.217 36 A C 2.411 179.833 177.584 -0.270 0.000 1.175 36 A CA 1.658 53.659 52.037 -0.060 0.000 0.627 36 A CB -0.471 18.575 19.000 0.076 0.000 0.815 36 A HN 0.348 nan 8.150 nan 0.000 0.443 37 K N -0.219 119.859 120.400 -0.535 0.000 2.097 37 K HA -0.199 4.122 4.320 0.001 0.000 0.206 37 K C 1.975 178.326 176.600 -0.415 0.000 1.049 37 K CA 1.706 57.407 56.287 -0.977 0.000 0.933 37 K CB -0.119 31.884 32.500 -0.828 0.000 0.717 37 K HN 0.598 nan 8.250 nan 0.000 0.442 38 E N 0.551 120.621 120.200 -0.217 0.000 2.072 38 E HA -0.119 4.231 4.350 0.001 0.000 0.190 38 E C 1.929 178.491 176.600 -0.063 0.000 0.982 38 E CA 1.044 57.384 56.400 -0.100 0.000 0.803 38 E CB 0.002 29.677 29.700 -0.042 0.000 0.755 38 E HN 0.328 nan 8.360 nan 0.000 0.453 39 I N 0.817 121.350 120.570 -0.061 0.000 2.286 39 I HA -0.240 3.931 4.170 0.001 0.000 0.248 39 I C 2.495 178.611 176.117 -0.002 0.000 1.115 39 I CA 0.882 62.169 61.300 -0.021 0.000 1.392 39 I CB -0.350 37.636 38.000 -0.023 0.000 1.065 39 I HN 0.205 nan 8.210 nan 0.000 0.418 40 A N 0.526 123.315 122.820 -0.050 0.000 1.908 40 A HA -0.291 4.029 4.320 0.001 0.000 0.218 40 A C 2.319 179.940 177.584 0.062 0.000 1.181 40 A CA 2.127 54.169 52.037 0.009 0.000 0.627 40 A CB -0.675 18.303 19.000 -0.036 0.000 0.818 40 A HN 0.541 nan 8.150 nan 0.000 0.445 41 E N -0.189 120.011 120.200 -0.000 0.000 2.077 41 E HA -0.133 4.218 4.350 0.001 0.000 0.193 41 E C 1.779 178.415 176.600 0.060 0.000 0.989 41 E CA 1.509 57.927 56.400 0.030 0.000 0.800 41 E CB -0.134 29.568 29.700 0.004 0.000 0.746 41 E HN 0.329 nan 8.360 nan 0.000 0.452 42 V N 1.233 121.175 119.914 0.047 0.000 2.427 42 V HA -0.231 3.889 4.120 0.001 0.000 0.248 42 V C 2.487 178.605 176.094 0.039 0.000 1.051 42 V CA 1.981 64.295 62.300 0.023 0.000 1.048 42 V CB -0.807 31.002 31.823 -0.024 0.000 0.666 42 V HN 0.495 nan 8.190 nan 0.000 0.456 43 H N 0.134 119.196 119.070 -0.013 0.000 2.489 43 H HA -0.115 4.442 4.556 0.001 0.000 0.295 43 H C 2.070 177.408 175.328 0.017 0.000 1.082 43 H CA 1.654 57.700 56.048 -0.003 0.000 1.295 43 H CB 0.306 30.069 29.762 0.002 0.000 1.380 43 H HN 0.337 nan 8.280 nan 0.000 0.548 44 V N 1.042 120.958 119.914 0.003 0.000 2.759 44 V HA -0.200 3.921 4.120 0.001 0.000 0.256 44 V C 2.718 178.796 176.094 -0.026 0.000 1.080 44 V CA 1.504 63.794 62.300 -0.017 0.000 1.101 44 V CB -0.537 31.315 31.823 0.048 0.000 0.698 44 V HN 0.548 nan 8.190 nan 0.000 0.477 45 S N 0.330 116.034 115.700 0.007 0.000 2.474 45 S HA 0.096 4.566 4.470 0.001 0.000 0.235 45 S C 1.747 176.344 174.600 -0.005 0.000 0.997 45 S CA 1.137 59.377 58.200 0.068 0.000 0.949 45 S CB 0.135 63.414 63.200 0.131 0.000 0.766 45 S HN 1.171 nan 8.310 nan 0.000 0.517 46 G N -0.176 108.559 108.800 -0.108 0.000 2.179 46 G HA2 -0.201 3.760 3.960 0.001 0.000 0.220 46 G HA3 -0.201 3.760 3.960 0.001 0.000 0.220 46 G C -0.024 174.817 174.900 -0.099 0.000 0.990 46 G CA -0.149 44.880 45.100 -0.118 0.000 0.646 46 G HN 0.671 nan 8.290 nan 0.000 0.517 47 V N 1.646 121.504 119.914 -0.094 0.000 2.508 47 V HA 0.328 4.449 4.120 0.001 0.000 0.281 47 V C 0.963 177.053 176.094 -0.006 0.000 1.041 47 V CA 0.075 62.346 62.300 -0.048 0.000 1.016 47 V CB 1.400 33.179 31.823 -0.072 0.000 0.984 47 V HN 0.464 nan 8.190 nan 0.000 0.478 48 Q N 4.029 123.845 119.800 0.028 0.000 2.313 48 Q HA 0.507 4.847 4.340 0.001 0.000 0.266 48 Q C -0.683 175.363 176.000 0.076 0.000 0.989 48 Q CA 0.366 56.212 55.803 0.071 0.000 0.890 48 Q CB 0.943 29.720 28.738 0.065 0.000 1.200 48 Q HN 0.616 nan 8.270 nan 0.000 0.396 49 I N 1.297 121.927 120.570 0.100 0.000 2.608 49 I HA 0.744 4.914 4.170 0.001 0.000 0.295 49 I C -0.838 175.288 176.117 0.015 0.000 1.049 49 I CA -0.976 60.359 61.300 0.059 0.000 1.063 49 I CB 2.145 40.187 38.000 0.069 0.000 1.248 49 I HN 0.569 nan 8.210 nan 0.000 0.424 50 A N 6.439 129.265 122.820 0.011 0.000 2.449 50 A HA 0.907 5.227 4.320 0.001 0.000 0.302 50 A C -1.270 176.313 177.584 -0.001 0.000 1.048 50 A CA -0.484 51.531 52.037 -0.035 0.000 0.708 50 A CB 1.508 20.550 19.000 0.069 0.000 1.274 50 A HN 0.635 nan 8.150 nan 0.000 0.410 51 L N 1.130 122.322 121.223 -0.053 0.000 2.333 51 L HA 0.808 5.148 4.340 0.001 0.000 0.269 51 L C -0.962 175.958 176.870 0.084 0.000 1.010 51 L CA -1.154 53.692 54.840 0.009 0.000 0.818 51 L CB 2.193 44.236 42.059 -0.027 0.000 1.306 51 L HN 0.401 nan 8.230 nan 0.000 0.430 52 V N 3.233 123.201 119.914 0.091 0.000 2.532 52 V HA 0.446 4.567 4.120 0.001 0.000 0.294 52 V C -0.289 175.837 176.094 0.054 0.000 1.036 52 V CA -0.211 62.153 62.300 0.108 0.000 0.876 52 V CB 1.832 33.716 31.823 0.101 0.000 1.012 52 V HN 0.506 nan 8.190 nan 0.000 0.432 53 I N 3.096 123.694 120.570 0.047 0.000 2.525 53 I HA 0.725 4.896 4.170 0.001 0.000 0.301 53 I C 1.057 177.194 176.117 0.033 0.000 0.992 53 I CA -0.363 60.954 61.300 0.029 0.000 1.162 53 I CB 1.954 39.967 38.000 0.021 0.000 1.332 53 I HN 0.662 nan 8.210 nan 0.000 0.458 54 G N 1.956 110.772 108.800 0.028 0.000 2.535 54 G HA2 0.485 4.445 3.960 0.001 0.000 0.303 54 G HA3 0.485 4.445 3.960 0.001 0.000 0.303 54 G C 0.395 175.323 174.900 0.046 0.000 1.237 54 G CA -0.399 44.722 45.100 0.036 0.000 0.986 54 G HN 0.831 nan 8.290 nan 0.000 0.494 55 G N -1.424 107.416 108.800 0.066 0.000 3.993 55 G HA2 0.390 4.350 3.960 0.001 0.000 0.294 55 G HA3 0.390 4.350 3.960 0.001 0.000 0.294 55 G C 1.090 176.054 174.900 0.107 0.000 1.043 55 G CA 0.889 46.043 45.100 0.089 0.000 0.839 55 G HN 0.937 nan 8.290 nan 0.000 0.516 56 G N 1.982 110.821 108.800 0.066 0.000 2.432 56 G HA2 -0.229 3.731 3.960 0.001 0.000 0.219 56 G HA3 -0.229 3.731 3.960 0.001 0.000 0.219 56 G C 1.620 176.542 174.900 0.037 0.000 1.135 56 G CA 1.149 46.275 45.100 0.042 0.000 0.767 56 G HN 0.532 nan 8.290 nan 0.000 0.550 57 N N 0.587 119.312 118.700 0.040 0.000 2.459 57 N HA -0.002 4.738 4.740 0.001 0.000 0.181 57 N C 1.744 177.287 175.510 0.055 0.000 1.046 57 N CA 0.762 53.833 53.050 0.034 0.000 0.904 57 N CB -0.178 38.325 38.487 0.026 0.000 0.964 57 N HN 0.422 nan 8.380 nan 0.000 0.444 58 L N -2.731 118.550 121.223 0.096 0.000 2.717 58 L HA 0.372 4.713 4.340 0.001 0.000 0.239 58 L C 0.081 177.106 176.870 0.258 0.000 1.086 58 L CA -0.286 54.637 54.840 0.137 0.000 0.897 58 L CB 0.578 42.709 42.059 0.119 0.000 1.214 58 L HN 0.160 nan 8.230 nan 0.000 0.508 59 W N 1.207 122.505 121.300 -0.003 0.000 3.800 59 W HA 0.391 5.052 4.660 0.001 0.000 0.299 59 W C -1.778 174.736 176.519 -0.009 0.000 1.231 59 W CA -0.612 56.730 57.345 -0.005 0.000 1.232 59 W CB 1.652 31.111 29.460 -0.002 0.000 1.291 59 W HN -0.208 nan 8.180 nan 0.000 0.514 60 R N 2.393 122.525 120.500 -0.614 0.000 2.534 60 R HA 0.373 4.713 4.340 0.001 0.000 0.301 60 R C 0.943 176.798 176.300 -0.741 0.000 0.961 60 R CA -0.122 55.697 56.100 -0.468 0.000 0.871 60 R CB 2.097 32.226 30.300 -0.286 0.000 1.170 60 R HN 0.733 nan 8.270 nan 0.000 0.446 61 G N 1.343 109.925 108.800 -0.364 0.000 2.421 61 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 61 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 61 G C 1.165 175.939 174.900 -0.211 0.000 1.143 61 G CA 0.447 45.412 45.100 -0.224 0.000 0.784 61 G HN 0.588 nan 8.290 nan 0.000 0.541 62 E N 1.619 121.707 120.200 -0.186 0.000 2.055 62 E HA -0.163 4.188 4.350 0.001 0.000 0.209 62 E C 0.449 176.955 176.600 -0.157 0.000 1.036 62 E CA 2.108 58.425 56.400 -0.140 0.000 0.849 62 E CB -0.921 28.706 29.700 -0.120 0.000 0.767 62 E HN 0.387 nan 8.360 nan 0.000 0.461 63 P HA -0.117 nan 4.420 nan 0.000 0.222 63 P C 0.937 178.122 177.300 -0.190 0.000 1.147 63 P CA 1.880 64.865 63.100 -0.191 0.000 0.790 63 P CB -0.065 31.502 31.700 -0.222 0.000 0.780 64 A N 0.889 123.550 122.820 -0.264 0.000 1.873 64 A HA -0.009 4.311 4.320 0.001 0.000 0.215 64 A C 2.530 180.087 177.584 -0.044 0.000 1.186 64 A CA 2.024 53.972 52.037 -0.148 0.000 0.616 64 A CB -1.491 17.449 19.000 -0.100 0.000 0.823 64 A HN 0.234 nan 8.150 nan 0.000 0.442 65 A N -0.026 122.761 122.820 -0.055 0.000 1.898 65 A HA -0.151 4.170 4.320 0.001 0.000 0.216 65 A C 1.741 179.308 177.584 -0.029 0.000 1.181 65 A CA 1.895 53.915 52.037 -0.028 0.000 0.620 65 A CB -0.590 18.390 19.000 -0.033 0.000 0.819 65 A HN 0.435 nan 8.150 nan 0.000 0.442 66 D N 0.135 120.507 120.400 -0.047 0.000 2.144 66 D HA -0.032 4.608 4.640 0.001 0.000 0.199 66 D C 2.055 178.338 176.300 -0.028 0.000 0.984 66 D CA 1.498 55.475 54.000 -0.039 0.000 0.834 66 D CB -0.329 40.440 40.800 -0.052 0.000 0.955 66 D HN 0.429 nan 8.370 nan 0.000 0.465 67 A N -0.091 122.711 122.820 -0.031 0.000 2.168 67 A HA 0.409 4.729 4.320 0.001 0.000 0.215 67 A C 1.319 178.905 177.584 0.004 0.000 1.152 67 A CA 1.284 53.313 52.037 -0.013 0.000 0.716 67 A CB -0.440 18.553 19.000 -0.012 0.000 0.794 67 A HN 0.359 nan 8.150 nan 0.000 0.465 71 R N 2.611 123.093 120.500 -0.031 0.000 2.096 71 R HA -0.102 4.239 4.340 0.001 0.000 0.240 71 R C 1.546 177.707 176.300 -0.231 0.000 1.139 71 R CA 2.515 58.545 56.100 -0.117 0.000 0.952 71 R CB -0.854 29.356 30.300 -0.151 0.000 0.854 71 R HN 0.361 nan 8.270 nan 0.000 0.436 72 V N 0.844 120.618 119.914 -0.234 0.000 2.261 72 V HA -0.258 3.863 4.120 0.001 0.000 0.246 72 V C 2.431 178.372 176.094 -0.255 0.000 1.047 72 V CA 2.066 64.172 62.300 -0.323 0.000 1.015 72 V CB -0.622 31.109 31.823 -0.152 0.000 0.642 72 V HN 0.370 nan 8.190 nan 0.000 0.446 73 Q N -0.138 119.628 119.800 -0.057 0.000 2.135 73 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 73 Q C 2.418 178.403 176.000 -0.025 0.000 0.981 73 Q CA 2.000 57.822 55.803 0.031 0.000 0.856 73 Q CB -0.801 27.962 28.738 0.043 0.000 0.902 73 Q HN 0.666 nan 8.270 nan 0.000 0.425 74 A N 1.166 123.986 122.820 0.000 0.000 1.902 74 A HA -0.197 4.123 4.320 0.001 0.000 0.217 74 A C 1.765 179.378 177.584 0.047 0.000 1.181 74 A CA 1.823 53.937 52.037 0.128 0.000 0.623 74 A CB -0.437 18.730 19.000 0.278 0.000 0.818 74 A HN 0.228 nan 8.150 nan 0.000 0.443 75 D N -1.487 118.861 120.400 -0.088 0.000 2.144 75 D HA -0.111 4.529 4.640 0.001 0.000 0.200 75 D C 1.666 177.891 176.300 -0.125 0.000 0.978 75 D CA 1.161 55.081 54.000 -0.133 0.000 0.833 75 D CB -0.385 40.229 40.800 -0.311 0.000 0.961 75 D HN 0.696 nan 8.370 nan 0.000 0.470 76 Y N 0.706 120.941 120.300 -0.109 0.000 2.181 76 Y HA -0.197 4.353 4.550 0.001 0.000 0.288 76 Y C 2.637 178.410 175.900 -0.212 0.000 1.146 76 Y CA 1.098 59.126 58.100 -0.121 0.000 1.164 76 Y CB -0.241 38.158 38.460 -0.100 0.000 0.982 76 Y HN -0.043 nan 8.280 nan 0.000 0.515 77 T N -0.223 114.207 114.554 -0.207 0.000 2.699 77 T HA -0.152 4.198 4.350 0.001 0.000 0.268 77 T C 1.321 175.686 174.700 -0.558 0.000 1.036 77 T CA 0.909 62.683 62.100 -0.543 0.000 1.147 77 T CB -0.958 67.212 68.868 -1.164 0.000 0.862 77 T HN 0.456 nan 8.240 nan 0.000 0.446 81 G N 0.064 108.847 108.800 -0.029 0.000 2.462 81 G HA2 -0.209 3.751 3.960 0.001 0.000 0.220 81 G HA3 -0.209 3.751 3.960 0.001 0.000 0.220 81 G C 1.259 176.176 174.900 0.028 0.000 1.121 81 G CA 1.818 46.926 45.100 0.013 0.000 0.758 81 G HN 0.299 nan 8.290 nan 0.000 0.559 82 T N 0.576 115.148 114.554 0.030 0.000 2.821 82 T HA 0.019 4.369 4.350 0.001 0.000 0.267 82 T C 1.547 176.264 174.700 0.028 0.000 1.046 82 T CA 0.604 62.726 62.100 0.036 0.000 1.139 82 T CB -0.061 68.832 68.868 0.042 0.000 0.871 82 T HN 0.049 nan 8.240 nan 0.000 0.454 86 A N 2.025 124.847 122.820 0.004 0.000 1.877 86 A HA 0.036 4.357 4.320 0.001 0.000 0.216 86 A C 2.175 179.750 177.584 -0.015 0.000 1.186 86 A CA 1.211 53.245 52.037 -0.005 0.000 0.620 86 A CB -0.785 18.218 19.000 0.004 0.000 0.822 86 A HN 0.201 nan 8.150 nan 0.000 0.443 87 L N -0.307 120.909 121.223 -0.011 0.000 2.042 87 L HA -0.116 4.224 4.340 0.001 0.000 0.210 87 L C 1.274 178.131 176.870 -0.020 0.000 1.076 87 L CA 0.461 55.292 54.840 -0.015 0.000 0.749 87 L CB -0.808 41.245 42.059 -0.009 0.000 0.893 87 L HN 0.191 nan 8.230 nan 0.000 0.432 91 D N 0.873 121.260 120.400 -0.022 0.000 2.117 91 D HA -0.091 4.549 4.640 0.001 0.000 0.197 91 D C 1.837 178.122 176.300 -0.026 0.000 0.987 91 D CA 2.267 56.260 54.000 -0.011 0.000 0.829 91 D CB 0.174 40.955 40.800 -0.033 0.000 0.961 91 D HN 0.340 nan 8.370 nan 0.000 0.460 92 S N -0.341 115.309 115.700 -0.082 0.000 2.382 92 S HA -0.102 4.368 4.470 0.001 0.000 0.228 92 S C 2.030 176.709 174.600 0.131 0.000 1.027 92 S CA 0.625 58.772 58.200 -0.088 0.000 0.991 92 S CB -0.315 62.869 63.200 -0.028 0.000 0.823 92 S HN 0.320 nan 8.310 nan 0.000 0.469 93 L N 1.239 122.526 121.223 0.106 0.000 2.093 93 L HA -0.142 4.199 4.340 0.001 0.000 0.208 93 L C 2.649 179.606 176.870 0.147 0.000 1.085 93 L CA 1.111 56.038 54.840 0.145 0.000 0.755 93 L CB -0.508 41.562 42.059 0.017 0.000 0.904 93 L HN 0.367 nan 8.230 nan 0.000 0.435 94 Q N -1.172 118.682 119.800 0.089 0.000 2.224 94 Q HA -0.211 4.130 4.340 0.001 0.000 0.203 94 Q C 1.981 178.019 176.000 0.064 0.000 0.970 94 Q CA 1.023 56.864 55.803 0.064 0.000 0.865 94 Q CB -0.160 28.606 28.738 0.046 0.000 0.922 94 Q HN 0.501 nan 8.270 nan 0.000 0.445 95 H N -0.909 118.088 119.070 -0.121 0.000 2.457 95 H HA -0.138 4.418 4.556 0.001 0.000 0.297 95 H C 0.207 175.218 175.328 -0.527 0.000 1.092 95 H CA 1.152 56.998 56.048 -0.335 0.000 1.309 95 H CB 0.083 29.566 29.762 -0.465 0.000 1.382 95 H HN 0.297 nan 8.280 nan 0.000 0.535 96 Y N -1.271 119.087 120.300 0.098 0.000 2.756 96 Y HA 0.306 4.857 4.550 0.001 0.000 0.300 96 Y C 1.418 177.337 175.900 0.033 0.000 1.113 96 Y CA -0.027 58.106 58.100 0.054 0.000 1.291 96 Y CB 0.387 38.879 38.460 0.054 0.000 1.175 96 Y HN 0.185 nan 8.280 nan 0.000 0.534 97 G N 0.675 109.518 108.800 0.071 0.000 2.273 97 G HA2 -0.250 3.710 3.960 0.001 0.000 0.280 97 G HA3 -0.250 3.710 3.960 0.001 0.000 0.280 97 G C -0.435 174.504 174.900 0.064 0.000 1.047 97 G CA 0.259 45.392 45.100 0.055 0.000 0.869 97 G HN 0.206 nan 8.290 nan 0.000 0.502 98 V N 0.294 120.235 119.914 0.045 0.000 2.398 98 V HA 0.431 4.551 4.120 0.001 0.000 0.286 98 V C 0.140 176.199 176.094 -0.058 0.000 1.026 98 V CA -0.783 61.497 62.300 -0.033 0.000 0.868 98 V CB 1.886 33.637 31.823 -0.119 0.000 0.982 98 V HN 0.366 nan 8.190 nan 0.000 0.443 99 D N 4.087 124.451 120.400 -0.060 0.000 2.352 99 D HA 0.322 4.963 4.640 0.001 0.000 0.245 99 D C 0.323 176.553 176.300 -0.117 0.000 1.224 99 D CA 0.123 54.086 54.000 -0.061 0.000 0.879 99 D CB 0.831 41.616 40.800 -0.025 0.000 1.057 99 D HN 0.748 nan 8.370 nan 0.000 0.491 100 T N 1.509 115.990 114.554 -0.121 0.000 2.950 100 T HA 0.766 5.116 4.350 0.001 0.000 0.288 100 T C -0.141 174.447 174.700 -0.187 0.000 1.035 100 T CA -1.098 60.908 62.100 -0.157 0.000 1.028 100 T CB 1.784 70.577 68.868 -0.124 0.000 1.109 100 T HN 0.164 nan 8.240 nan 0.000 0.514 101 R N 1.009 121.369 120.500 -0.232 0.000 2.564 101 R HA 0.579 4.919 4.340 0.001 0.000 0.284 101 R C -1.455 174.740 176.300 -0.176 0.000 1.031 101 R CA -0.745 55.204 56.100 -0.251 0.000 0.904 101 R CB 1.930 31.918 30.300 -0.520 0.000 1.199 101 R HN 0.621 nan 8.270 nan 0.000 0.443 102 V N 3.751 123.606 119.914 -0.099 0.000 2.439 102 V HA 0.373 4.493 4.120 0.001 0.000 0.282 102 V C 0.022 176.124 176.094 0.013 0.000 1.039 102 V CA -0.536 61.728 62.300 -0.060 0.000 0.913 102 V CB 1.680 33.485 31.823 -0.029 0.000 0.983 102 V HN 0.496 nan 8.190 nan 0.000 0.460 103 Q N 2.848 122.687 119.800 0.064 0.000 2.310 103 Q HA 0.457 4.797 4.340 0.001 0.000 0.270 103 Q C -0.419 175.737 176.000 0.259 0.000 1.025 103 Q CA -0.526 55.409 55.803 0.220 0.000 0.772 103 Q CB 2.429 31.416 28.738 0.415 0.000 1.253 103 Q HN 0.888 nan 8.270 nan 0.000 0.450 104 T N -1.936 112.736 114.554 0.197 0.000 2.867 104 T HA 0.525 4.875 4.350 0.001 0.000 0.282 104 T C 1.000 175.799 174.700 0.165 0.000 1.000 104 T CA -0.329 61.861 62.100 0.151 0.000 1.042 104 T CB 1.698 70.619 68.868 0.088 0.000 0.973 104 T HN 0.562 nan 8.240 nan 0.000 0.465 105 A N 3.036 125.919 122.820 0.104 0.000 2.015 105 A HA 0.233 4.553 4.320 0.001 0.000 0.219 105 A C 1.046 178.682 177.584 0.085 0.000 1.163 105 A CA 0.582 52.669 52.037 0.083 0.000 0.646 105 A CB -0.643 18.355 19.000 -0.002 0.000 0.806 105 A HN 0.864 nan 8.150 nan 0.000 0.448 106 I N 2.123 122.730 120.570 0.061 0.000 2.307 106 I HA 0.219 4.389 4.170 0.001 0.000 0.289 106 I C -1.936 174.198 176.117 0.030 0.000 1.021 106 I CA -2.361 58.956 61.300 0.027 0.000 1.224 106 I CB 1.529 39.523 38.000 -0.010 0.000 1.376 106 I HN 0.150 nan 8.210 nan 0.000 0.470 110 N N -0.155 118.547 118.700 0.003 0.000 2.062 110 N HA -0.105 4.635 4.740 0.001 0.000 0.191 110 N C 1.558 177.070 175.510 0.003 0.000 1.042 110 N CA 1.865 54.916 53.050 0.002 0.000 0.845 110 N CB 0.199 38.685 38.487 -0.002 0.000 1.024 110 N HN 0.132 nan 8.380 nan 0.000 0.424 111 V N 0.812 120.727 119.914 0.002 0.000 2.332 111 V HA -0.045 4.076 4.120 0.001 0.000 0.248 111 V C 0.851 176.949 176.094 0.006 0.000 1.055 111 V CA 1.564 63.865 62.300 0.002 0.000 1.038 111 V CB -0.531 31.292 31.823 -0.001 0.000 0.651 111 V HN 0.489 nan 8.190 nan 0.000 0.450 112 A N -1.127 121.702 122.820 0.014 0.000 2.604 112 A HA 0.517 4.837 4.320 0.001 0.000 0.295 112 A C -0.508 177.099 177.584 0.038 0.000 1.067 112 A CA -0.557 51.494 52.037 0.022 0.000 0.683 112 A CB 0.982 19.996 19.000 0.024 0.000 1.281 112 A HN 0.227 nan 8.150 nan 0.000 0.407 113 E N 2.466 122.694 120.200 0.048 0.000 2.415 113 E HA 0.224 4.574 4.350 0.001 0.000 0.263 113 E C -1.978 174.679 176.600 0.095 0.000 0.995 113 E CA -1.224 55.217 56.400 0.070 0.000 0.915 113 E CB 0.556 30.312 29.700 0.094 0.000 0.951 113 E HN 0.403 nan 8.360 nan 0.000 0.449 114 P HA -0.075 nan 4.420 nan 0.000 0.272 114 P C -1.054 176.332 177.300 0.144 0.000 1.230 114 P CA -0.110 63.050 63.100 0.102 0.000 0.788 114 P CB 0.327 32.061 31.700 0.055 0.000 0.949 115 Y N 2.913 123.262 120.300 0.082 0.000 2.436 115 Y HA 0.376 4.927 4.550 0.001 0.000 0.336 115 Y C -0.303 175.637 175.900 0.067 0.000 1.049 115 Y CA -0.080 58.087 58.100 0.110 0.000 1.294 115 Y CB -0.267 38.255 38.460 0.103 0.000 1.179 115 Y HN 0.142 nan 8.280 nan 0.000 0.520 116 I N 8.211 128.361 120.570 -0.699 0.000 2.534 116 I HA 0.284 4.454 4.170 0.001 0.000 0.286 116 I C 0.831 176.575 176.117 -0.622 0.000 1.094 116 I CA -0.794 60.128 61.300 -0.631 0.000 1.055 116 I CB 1.910 39.752 38.000 -0.263 0.000 1.225 116 I HN 0.625 nan 8.210 nan 0.000 0.435 117 R N 4.494 124.600 120.500 -0.656 0.000 2.113 117 R HA -0.180 4.160 4.340 0.001 0.000 0.244 117 R C 1.927 178.164 176.300 -0.105 0.000 1.142 117 R CA 2.477 58.441 56.100 -0.227 0.000 0.953 117 R CB -0.293 29.960 30.300 -0.078 0.000 0.860 117 R HN 0.907 nan 8.270 nan 0.000 0.438 118 G N 0.838 109.560 108.800 -0.131 0.000 2.491 118 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 118 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 118 G C 1.409 176.242 174.900 -0.112 0.000 1.180 118 G CA 0.826 45.869 45.100 -0.095 0.000 0.774 118 G HN 0.256 nan 8.290 nan 0.000 0.562 119 R N 0.614 121.018 120.500 -0.161 0.000 2.070 119 R HA -0.006 4.335 4.340 0.001 0.000 0.233 119 R C 3.082 179.233 176.300 -0.248 0.000 1.137 119 R CA 1.327 57.266 56.100 -0.268 0.000 0.945 119 R CB -1.127 29.021 30.300 -0.253 0.000 0.845 119 R HN 0.349 nan 8.270 nan 0.000 0.430 120 A N 1.673 124.482 122.820 -0.017 0.000 1.903 120 A HA -0.188 4.132 4.320 0.001 0.000 0.219 120 A C 2.430 180.097 177.584 0.139 0.000 1.191 120 A CA 1.488 53.641 52.037 0.192 0.000 0.638 120 A CB -0.797 18.453 19.000 0.416 0.000 0.823 120 A HN 0.206 nan 8.150 nan 0.000 0.451 121 L N -1.278 119.994 121.223 0.082 0.000 1.989 121 L HA -0.243 4.097 4.340 0.001 0.000 0.211 121 L C 2.932 179.829 176.870 0.045 0.000 1.071 121 L CA 1.886 56.768 54.840 0.070 0.000 0.749 121 L CB -0.551 41.532 42.059 0.040 0.000 0.890 121 L HN 0.376 nan 8.230 nan 0.000 0.431 122 R N -1.052 119.438 120.500 -0.017 0.000 2.105 122 R HA -0.183 4.157 4.340 0.001 0.000 0.239 122 R C 2.163 178.483 176.300 0.034 0.000 1.135 122 R CA 1.521 57.605 56.100 -0.026 0.000 0.967 122 R CB -0.583 29.662 30.300 -0.093 0.000 0.861 122 R HN 0.548 nan 8.270 nan 0.000 0.442 123 H N 0.359 119.445 119.070 0.028 0.000 2.293 123 H HA -0.093 4.463 4.556 0.001 0.000 0.300 123 H C 2.237 177.583 175.328 0.030 0.000 1.082 123 H CA 1.345 57.406 56.048 0.022 0.000 1.308 123 H CB -0.002 29.767 29.762 0.011 0.000 1.375 123 H HN 0.082 nan 8.280 nan 0.000 0.495 124 L N 0.567 121.896 121.223 0.176 0.000 2.083 124 L HA -0.188 4.152 4.340 0.001 0.000 0.209 124 L C 2.071 179.000 176.870 0.099 0.000 1.083 124 L CA 1.298 56.210 54.840 0.119 0.000 0.752 124 L CB -0.339 41.784 42.059 0.107 0.000 0.899 124 L HN 0.409 nan 8.230 nan 0.000 0.433 125 E N 0.287 120.538 120.200 0.085 0.000 2.265 125 E HA -0.181 4.169 4.350 0.001 0.000 0.196 125 E C 1.395 178.033 176.600 0.064 0.000 0.996 125 E CA 0.764 57.202 56.400 0.062 0.000 0.832 125 E CB 0.007 29.734 29.700 0.045 0.000 0.756 125 E HN 0.448 nan 8.360 nan 0.000 0.491 126 K N 0.694 121.145 120.400 0.085 0.000 2.469 126 K HA 0.093 4.413 4.320 0.001 0.000 0.201 126 K C -0.173 176.482 176.600 0.091 0.000 1.028 126 K CA -0.102 56.234 56.287 0.082 0.000 1.170 126 K CB 0.276 32.835 32.500 0.099 0.000 0.874 126 K HN 0.026 nan 8.250 nan 0.000 0.507 127 N N 1.751 120.512 118.700 0.102 0.000 2.754 127 N HA -0.183 4.557 4.740 0.001 0.000 0.248 127 N C -0.873 174.782 175.510 0.242 0.000 1.093 127 N CA 0.967 54.107 53.050 0.149 0.000 0.699 127 N CB -0.868 37.672 38.487 0.088 0.000 1.016 127 N HN 0.357 nan 8.380 nan 0.000 0.552 128 R N 0.077 120.660 120.500 0.138 0.000 2.668 128 R HA 0.615 4.955 4.340 0.001 0.000 0.279 128 R C 0.565 176.850 176.300 -0.024 0.000 0.976 128 R CA -0.706 55.410 56.100 0.026 0.000 0.978 128 R CB 1.475 31.747 30.300 -0.045 0.000 1.133 128 R HN 0.068 nan 8.270 nan 0.000 0.484 129 I N 1.981 122.458 120.570 -0.154 0.000 2.365 129 I HA 0.202 4.373 4.170 0.001 0.000 0.291 129 I C -0.335 175.672 176.117 -0.184 0.000 1.004 129 I CA -0.752 60.452 61.300 -0.160 0.000 1.311 129 I CB 1.686 39.549 38.000 -0.228 0.000 1.401 129 I HN 0.175 nan 8.210 nan 0.000 0.491 130 V N 7.413 127.203 119.914 -0.207 0.000 2.398 130 V HA 0.315 4.435 4.120 0.001 0.000 0.286 130 V C -0.052 175.763 176.094 -0.465 0.000 1.026 130 V CA -0.620 61.476 62.300 -0.340 0.000 0.868 130 V CB 1.844 33.432 31.823 -0.391 0.000 0.982 130 V HN 0.375 nan 8.190 nan 0.000 0.443 131 V N 5.747 125.423 119.914 -0.397 0.000 2.357 131 V HA 0.462 4.583 4.120 0.001 0.000 0.284 131 V C -0.370 175.556 176.094 -0.281 0.000 1.018 131 V CA -0.496 61.626 62.300 -0.297 0.000 0.841 131 V CB 1.081 32.820 31.823 -0.140 0.000 0.991 131 V HN 0.645 nan 8.190 nan 0.000 0.437 132 F N 2.707 122.651 119.950 -0.010 0.000 2.396 132 F HA 0.707 5.235 4.527 0.001 0.000 0.343 132 F C 1.071 176.853 175.800 -0.029 0.000 1.104 132 F CA -0.052 57.929 58.000 -0.031 0.000 1.161 132 F CB 1.532 40.477 39.000 -0.090 0.000 1.146 132 F HN 0.583 nan 8.300 nan 0.000 0.522 133 G N 0.457 109.364 108.800 0.179 0.000 2.605 133 G HA2 0.527 4.487 3.960 0.001 0.000 0.296 133 G HA3 0.527 4.487 3.960 0.001 0.000 0.296 133 G C -0.236 174.705 174.900 0.069 0.000 1.304 133 G CA -0.563 44.593 45.100 0.095 0.000 0.941 133 G HN 1.200 nan 8.290 nan 0.000 0.475 134 A N -1.142 121.708 122.820 0.051 0.000 2.887 134 A HA 0.215 4.536 4.320 0.001 0.000 0.257 134 A C 2.406 180.011 177.584 0.035 0.000 1.372 134 A CA 1.789 53.855 52.037 0.048 0.000 0.879 134 A CB -1.526 17.504 19.000 0.051 0.000 1.082 134 A HN 3.049 nan 8.150 nan 0.000 0.703 135 G N -0.325 108.484 108.800 0.015 0.000 2.665 135 G HA2 -0.296 3.664 3.960 0.001 0.000 0.326 135 G HA3 -0.296 3.664 3.960 0.001 0.000 0.326 135 G C 0.985 175.830 174.900 -0.091 0.000 1.231 135 G CA 1.848 46.934 45.100 -0.023 0.000 0.992 135 G HN 2.295 nan 8.290 nan 0.000 0.549 136 I N -1.594 118.931 120.570 -0.074 0.000 3.947 136 I HA 0.601 4.772 4.170 0.001 0.000 0.327 136 I C 1.481 177.579 176.117 -0.031 0.000 1.519 136 I CA 0.784 62.007 61.300 -0.129 0.000 1.122 136 I CB 0.396 38.257 38.000 -0.232 0.000 1.146 136 I HN 2.084 nan 8.210 nan 0.000 0.442 137 G N 1.443 110.272 108.800 0.049 0.000 2.168 137 G HA2 -0.301 3.659 3.960 0.001 0.000 0.263 137 G HA3 -0.301 3.659 3.960 0.001 0.000 0.263 137 G C 0.185 175.223 174.900 0.230 0.000 0.977 137 G CA 0.485 45.664 45.100 0.132 0.000 0.659 137 G HN 0.615 nan 8.290 nan 0.000 0.533 138 S N 0.810 116.619 115.700 0.182 0.000 2.526 138 S HA 0.776 5.247 4.470 0.001 0.000 0.293 138 S C -2.216 172.502 174.600 0.195 0.000 1.092 138 S CA -0.746 57.589 58.200 0.224 0.000 0.980 138 S CB 2.362 65.696 63.200 0.224 0.000 1.048 138 S HN 0.246 nan 8.310 nan 0.000 0.483 139 P HA 0.296 nan 4.420 nan 0.000 0.277 139 P C -0.484 176.852 177.300 0.060 0.000 1.271 139 P CA -0.006 63.005 63.100 -0.149 0.000 0.795 139 P CB 0.136 31.554 31.700 -0.470 0.000 1.101 140 Y N -4.879 115.341 120.300 -0.134 0.000 4.897 140 Y HA -0.268 4.283 4.550 0.001 0.000 0.263 140 Y C 0.583 176.250 175.900 -0.388 0.000 0.945 140 Y CA 0.562 58.505 58.100 -0.261 0.000 1.858 140 Y CB -2.549 35.695 38.460 -0.360 0.000 1.296 140 Y HN 0.129 nan 8.280 nan 0.000 0.490 141 F N 0.210 120.202 119.950 0.070 0.000 2.450 141 F HA 0.563 5.090 4.527 0.001 0.000 0.328 141 F C 0.878 176.685 175.800 0.012 0.000 1.068 141 F CA -0.291 57.732 58.000 0.039 0.000 1.007 141 F CB 1.205 40.217 39.000 0.021 0.000 1.251 141 F HN -0.092 nan 8.300 nan 0.000 0.492 142 S N -1.032 114.795 115.700 0.211 0.000 2.745 142 S HA 0.308 4.778 4.470 0.001 0.000 0.292 142 S C 0.563 175.217 174.600 0.091 0.000 1.133 142 S CA -0.530 57.737 58.200 0.111 0.000 0.998 142 S CB 1.297 64.543 63.200 0.076 0.000 1.087 142 S HN 0.577 nan 8.310 nan 0.000 0.551 143 T N 1.097 115.685 114.554 0.056 0.000 2.962 143 T HA -0.044 4.307 4.350 0.001 0.000 0.270 143 T C 0.749 175.464 174.700 0.024 0.000 1.088 143 T CA 1.444 63.566 62.100 0.036 0.000 1.127 143 T CB -0.551 68.335 68.868 0.030 0.000 0.883 143 T HN 0.595 nan 8.240 nan 0.000 0.493 144 D N 1.148 121.567 120.400 0.032 0.000 2.117 144 D HA -0.045 4.595 4.640 0.001 0.000 0.198 144 D C 2.329 178.639 176.300 0.017 0.000 0.982 144 D CA 1.134 55.148 54.000 0.024 0.000 0.828 144 D CB -0.685 40.134 40.800 0.032 0.000 0.967 144 D HN 0.296 nan 8.370 nan 0.000 0.464 145 T N 0.169 114.749 114.554 0.042 0.000 2.759 145 T HA -0.118 4.232 4.350 0.001 0.000 0.269 145 T C 1.966 176.635 174.700 -0.053 0.000 1.042 145 T CA 1.632 63.749 62.100 0.028 0.000 1.140 145 T CB -0.485 68.463 68.868 0.134 0.000 0.864 145 T HN 0.159 nan 8.240 nan 0.000 0.455 146 T N 1.928 116.452 114.554 -0.049 0.000 2.737 146 T HA 0.017 4.368 4.350 0.001 0.000 0.265 146 T C 2.455 177.081 174.700 -0.123 0.000 1.038 146 T CA 1.126 63.159 62.100 -0.112 0.000 1.144 146 T CB -0.536 68.287 68.868 -0.074 0.000 0.866 146 T HN 0.443 nan 8.240 nan 0.000 0.434 147 A N 1.429 124.214 122.820 -0.059 0.000 1.902 147 A HA 0.188 4.508 4.320 0.001 0.000 0.217 147 A C 2.624 180.174 177.584 -0.056 0.000 1.181 147 A CA 1.808 53.820 52.037 -0.041 0.000 0.623 147 A CB -1.094 17.903 19.000 -0.006 0.000 0.818 147 A HN 0.499 nan 8.150 nan 0.000 0.443 148 A N -0.432 122.358 122.820 -0.051 0.000 1.855 148 A HA -0.015 4.306 4.320 0.001 0.000 0.215 148 A C 2.151 179.685 177.584 -0.083 0.000 1.191 148 A CA 1.711 53.718 52.037 -0.050 0.000 0.613 148 A CB -0.746 18.233 19.000 -0.034 0.000 0.829 148 A HN 0.676 nan 8.150 nan 0.000 0.442 149 L N -0.325 120.826 121.223 -0.120 0.000 1.989 149 L HA -0.173 4.168 4.340 0.001 0.000 0.211 149 L C 2.486 179.241 176.870 -0.190 0.000 1.071 149 L CA 1.942 56.688 54.840 -0.156 0.000 0.749 149 L CB -0.498 41.435 42.059 -0.210 0.000 0.890 149 L HN 0.247 nan 8.230 nan 0.000 0.431 150 R N -0.260 120.074 120.500 -0.277 0.000 2.081 150 R HA -0.054 4.287 4.340 0.001 0.000 0.235 150 R C 2.195 178.398 176.300 -0.160 0.000 1.131 150 R CA 1.341 57.204 56.100 -0.394 0.000 0.960 150 R CB -1.156 28.747 30.300 -0.662 0.000 0.856 150 R HN 0.553 nan 8.270 nan 0.000 0.436 151 A N 1.081 123.853 122.820 -0.081 0.000 1.933 151 A HA -0.074 4.246 4.320 0.001 0.000 0.218 151 A C 2.360 179.939 177.584 -0.009 0.000 1.175 151 A CA 1.790 53.820 52.037 -0.011 0.000 0.628 151 A CB -0.458 18.534 19.000 -0.013 0.000 0.814 151 A HN 0.354 nan 8.150 nan 0.000 0.444 152 A N -0.309 122.490 122.820 -0.034 0.000 1.929 152 A HA -0.108 4.213 4.320 0.001 0.000 0.216 152 A C 1.918 179.499 177.584 -0.005 0.000 1.176 152 A CA 1.483 53.507 52.037 -0.022 0.000 0.628 152 A CB -0.413 18.564 19.000 -0.039 0.000 0.816 152 A HN 0.628 nan 8.150 nan 0.000 0.444 153 E N -0.098 120.095 120.200 -0.012 0.000 2.072 153 E HA -0.119 4.232 4.350 0.001 0.000 0.191 153 E C 1.779 178.422 176.600 0.072 0.000 0.985 153 E CA 1.392 57.810 56.400 0.030 0.000 0.801 153 E CB -0.323 29.406 29.700 0.049 0.000 0.750 153 E HN 0.892 nan 8.360 nan 0.000 0.452 154 I N -1.129 119.495 120.570 0.091 0.000 3.684 154 I HA 0.098 4.268 4.170 0.001 0.000 0.304 154 I C -0.601 175.569 176.117 0.088 0.000 1.278 154 I CA 0.085 61.464 61.300 0.132 0.000 1.272 154 I CB -0.297 37.829 38.000 0.211 0.000 1.029 154 I HN -0.087 nan 8.210 nan 0.000 0.458 155 E N 1.317 121.552 120.200 0.059 0.000 2.240 155 E HA -0.181 4.170 4.350 0.001 0.000 0.194 155 E C 0.140 176.770 176.600 0.051 0.000 1.385 155 E CA 0.212 56.640 56.400 0.046 0.000 0.686 155 E CB -1.249 28.477 29.700 0.044 0.000 1.125 155 E HN 0.725 nan 8.360 nan 0.000 0.359 156 A N 1.196 124.042 122.820 0.044 0.000 2.304 156 A HA 0.289 4.610 4.320 0.001 0.000 0.301 156 A C 0.952 178.550 177.584 0.024 0.000 1.132 156 A CA -0.479 51.579 52.037 0.035 0.000 0.819 156 A CB 0.624 19.639 19.000 0.024 0.000 1.094 156 A HN 0.241 nan 8.150 nan 0.000 0.492 157 D N 0.461 120.880 120.400 0.031 0.000 2.194 157 D HA 0.233 4.874 4.640 0.001 0.000 0.204 157 D C 0.746 177.004 176.300 -0.071 0.000 0.964 157 D CA 1.875 55.921 54.000 0.077 0.000 0.846 157 D CB 0.153 41.117 40.800 0.273 0.000 0.962 157 D HN 0.698 nan 8.370 nan 0.000 0.490 158 A N -0.130 122.514 122.820 -0.293 0.000 2.609 158 A HA 0.646 4.967 4.320 0.001 0.000 0.291 158 A C -1.431 176.000 177.584 -0.254 0.000 1.096 158 A CA -0.617 51.157 52.037 -0.438 0.000 0.684 158 A CB 1.378 19.641 19.000 -1.228 0.000 1.282 158 A HN 0.006 nan 8.150 nan 0.000 0.412 159 I N 2.173 122.649 120.570 -0.157 0.000 2.390 159 I HA 0.288 4.458 4.170 0.001 0.000 0.283 159 I C -0.356 175.749 176.117 -0.020 0.000 1.016 159 I CA -0.193 61.071 61.300 -0.061 0.000 1.151 159 I CB 1.022 39.014 38.000 -0.014 0.000 1.293 159 I HN 0.517 nan 8.210 nan 0.000 0.458 163 K N 1.243 121.336 120.400 -0.511 0.000 2.237 163 K HA 0.260 4.580 4.320 0.001 0.000 0.270 163 K C 0.535 177.028 176.600 -0.179 0.000 1.015 163 K CA -0.119 56.020 56.287 -0.247 0.000 0.949 163 K CB 0.550 32.947 32.500 -0.172 0.000 0.976 163 K HN 0.577 nan 8.250 nan 0.000 0.472 164 N N 2.279 120.918 118.700 -0.101 0.000 3.322 164 N HA 0.148 4.888 4.740 0.001 0.000 0.290 164 N C -0.030 175.458 175.510 -0.037 0.000 1.297 164 N CA 0.438 53.452 53.050 -0.061 0.000 1.167 164 N CB 0.086 38.547 38.487 -0.043 0.000 1.434 164 N HN 0.789 nan 8.380 nan 0.000 0.526 165 G N 0.101 108.883 108.800 -0.031 0.000 3.714 165 G HA2 -0.181 3.779 3.960 0.001 0.000 0.146 165 G HA3 -0.181 3.779 3.960 0.001 0.000 0.146 165 G C -0.420 174.486 174.900 0.010 0.000 2.286 165 G CA -0.217 44.879 45.100 -0.008 0.000 1.218 165 G HN 0.211 nan 8.290 nan 0.000 0.362 166 V N 3.652 123.571 119.914 0.008 0.000 2.814 166 V HA 0.321 4.441 4.120 0.001 0.000 0.307 166 V C 0.938 177.079 176.094 0.079 0.000 1.089 166 V CA 1.388 63.721 62.300 0.054 0.000 1.212 166 V CB 1.269 33.123 31.823 0.053 0.000 0.912 166 V HN 0.763 nan 8.190 nan 0.000 0.497 167 D N 1.171 121.668 120.400 0.162 0.000 2.501 167 D HA 0.409 5.049 4.640 0.001 0.000 0.224 167 D C 0.382 176.775 176.300 0.156 0.000 1.202 167 D CA 0.610 54.708 54.000 0.162 0.000 0.829 167 D CB 0.988 41.886 40.800 0.164 0.000 1.023 167 D HN 0.843 nan 8.370 nan 0.000 0.499 168 G N -0.823 108.073 108.800 0.159 0.000 2.343 168 G HA2 0.282 4.242 3.960 0.001 0.000 0.289 168 G HA3 0.282 4.242 3.960 0.001 0.000 0.289 168 G C -1.913 173.044 174.900 0.094 0.000 1.295 168 G CA -0.514 44.629 45.100 0.073 0.000 0.869 168 G HN 0.088 nan 8.290 nan 0.000 0.522 169 V N 1.083 121.014 119.914 0.028 0.000 2.347 169 V HA 0.563 4.683 4.120 0.001 0.000 0.280 169 V C -0.726 175.420 176.094 0.088 0.000 1.021 169 V CA -0.666 61.721 62.300 0.145 0.000 0.847 169 V CB 0.515 32.441 31.823 0.171 0.000 0.990 169 V HN 0.554 nan 8.190 nan 0.000 0.444 170 Y N 3.517 123.895 120.300 0.132 0.000 2.354 170 Y HA 0.272 4.823 4.550 0.001 0.000 0.322 170 Y C 1.690 177.642 175.900 0.085 0.000 1.253 170 Y CA -1.043 57.074 58.100 0.028 0.000 1.272 170 Y CB 0.821 39.274 38.460 -0.011 0.000 1.255 170 Y HN 0.696 nan 8.280 nan 0.000 0.500 171 N N 0.439 119.135 118.700 -0.006 0.000 2.550 171 N HA 0.094 4.835 4.740 0.001 0.000 0.186 171 N C -0.217 175.381 175.510 0.148 0.000 1.110 171 N CA 0.811 53.921 53.050 0.099 0.000 0.912 171 N CB 0.140 38.519 38.487 -0.180 0.000 0.968 171 N HN 0.536 nan 8.380 nan 0.000 0.448 172 A N -0.270 122.632 122.820 0.138 0.000 2.610 172 A HA 0.338 4.658 4.320 0.001 0.000 0.291 172 A C -1.704 175.924 177.584 0.073 0.000 1.086 172 A CA -0.777 51.315 52.037 0.090 0.000 0.677 172 A CB 0.647 19.676 19.000 0.049 0.000 1.278 172 A HN 0.083 nan 8.150 nan 0.000 0.414 173 D N 1.978 122.395 120.400 0.029 0.000 2.383 173 D HA 0.163 4.804 4.640 0.001 0.000 0.275 173 D C -0.907 175.338 176.300 -0.091 0.000 1.344 173 D CA -1.008 52.984 54.000 -0.014 0.000 0.984 173 D CB 0.670 41.463 40.800 -0.012 0.000 1.104 173 D HN 0.199 nan 8.370 nan 0.000 0.524 174 P HA -0.191 nan 4.420 nan 0.000 0.224 174 P C 0.617 177.766 177.300 -0.252 0.000 1.142 174 P CA 0.998 63.851 63.100 -0.412 0.000 0.778 174 P CB 0.268 31.387 31.700 -0.968 0.000 0.764 175 K N -0.428 119.879 120.400 -0.156 0.000 2.361 175 K HA 0.061 4.381 4.320 0.001 0.000 0.196 175 K C 1.925 178.481 176.600 -0.074 0.000 1.039 175 K CA 0.643 56.868 56.287 -0.103 0.000 1.001 175 K CB 0.274 32.729 32.500 -0.075 0.000 0.795 175 K HN 0.166 nan 8.250 nan 0.000 0.495 176 K N -0.126 120.234 120.400 -0.067 0.000 2.325 176 K HA 0.024 4.344 4.320 0.001 0.000 0.203 176 K C 0.196 176.771 176.600 -0.043 0.000 1.128 176 K CA -0.014 56.246 56.287 -0.044 0.000 0.931 176 K CB 0.410 32.892 32.500 -0.030 0.000 1.125 176 K HN -0.108 nan 8.250 nan 0.000 0.487 177 D N 1.370 121.742 120.400 -0.047 0.000 2.374 177 D HA 0.131 4.771 4.640 0.001 0.000 0.240 177 D C 0.493 176.764 176.300 -0.049 0.000 1.229 177 D CA -0.055 53.924 54.000 -0.036 0.000 0.895 177 D CB 1.339 42.126 40.800 -0.022 0.000 1.046 177 D HN 0.233 nan 8.370 nan 0.000 0.498 178 A N 4.401 127.198 122.820 -0.038 0.000 2.178 178 A HA -0.134 4.187 4.320 0.001 0.000 0.218 178 A C 1.224 178.793 177.584 -0.025 0.000 1.157 178 A CA 0.743 52.757 52.037 -0.038 0.000 0.689 178 A CB 0.008 18.992 19.000 -0.027 0.000 0.787 178 A HN 0.516 nan 8.150 nan 0.000 0.465 179 N N 0.022 118.713 118.700 -0.016 0.000 2.389 179 N HA 0.333 5.074 4.740 0.001 0.000 0.260 179 N C -0.256 175.259 175.510 0.009 0.000 1.191 179 N CA 0.415 53.463 53.050 -0.003 0.000 0.885 179 N CB 0.704 39.188 38.487 -0.004 0.000 1.162 179 N HN 0.385 nan 8.380 nan 0.000 0.512 180 A N 0.727 123.557 122.820 0.017 0.000 2.331 180 A HA 0.526 4.846 4.320 0.001 0.000 0.283 180 A C 0.540 178.248 177.584 0.207 0.000 1.142 180 A CA -0.469 51.613 52.037 0.075 0.000 0.812 180 A CB 0.551 19.576 19.000 0.042 0.000 1.074 180 A HN 0.070 nan 8.150 nan 0.000 0.497 181 V N 0.477 120.457 119.914 0.109 0.000 2.581 181 V HA 0.735 4.855 4.120 0.001 0.000 0.303 181 V C -0.247 175.655 176.094 -0.321 0.000 1.041 181 V CA -1.034 61.252 62.300 -0.023 0.000 0.907 181 V CB 1.333 33.070 31.823 -0.143 0.000 0.994 181 V HN 0.992 nan 8.190 nan 0.000 0.442 182 K N 3.253 123.288 120.400 -0.608 0.000 2.201 182 K HA 0.544 4.864 4.320 0.001 0.000 0.278 182 K C -0.879 175.461 176.600 -0.434 0.000 1.027 182 K CA -0.435 55.327 56.287 -0.875 0.000 0.909 182 K CB 0.882 32.698 32.500 -1.140 0.000 1.062 182 K HN 0.551 nan 8.250 nan 0.000 0.465 183 F N 2.265 122.088 119.950 -0.212 0.000 2.506 183 F HA -0.016 4.512 4.527 0.000 0.000 0.351 183 F C 1.281 177.026 175.800 -0.091 0.000 1.136 183 F CA 0.189 58.125 58.000 -0.107 0.000 1.298 183 F CB 0.639 39.598 39.000 -0.068 0.000 1.145 183 F HN 0.729 nan 8.300 nan 0.000 0.593 184 D N 0.830 121.320 120.400 0.149 0.000 2.338 184 D HA 0.031 4.671 4.640 0.001 0.000 0.224 184 D C -0.162 176.206 176.300 0.113 0.000 0.967 184 D CA 0.951 55.009 54.000 0.098 0.000 0.896 184 D CB 0.330 41.164 40.800 0.057 0.000 1.028 184 D HN 0.570 nan 8.370 nan 0.000 0.493 185 E N 0.399 120.660 120.200 0.103 0.000 2.263 185 E HA 0.521 4.872 4.350 0.001 0.000 0.268 185 E C -0.930 175.669 176.600 -0.002 0.000 0.884 185 E CA -0.255 56.179 56.400 0.056 0.000 0.766 185 E CB 2.703 32.440 29.700 0.061 0.000 1.196 185 E HN -0.063 nan 8.360 nan 0.000 0.416 186 L N 1.238 122.421 121.223 -0.067 0.000 2.327 186 L HA 0.628 4.968 4.340 0.001 0.000 0.258 186 L C -0.157 176.622 176.870 -0.152 0.000 1.024 186 L CA -0.958 53.792 54.840 -0.149 0.000 0.825 186 L CB 2.421 44.334 42.059 -0.243 0.000 1.386 186 L HN 0.564 nan 8.230 nan 0.000 0.417 187 T N -4.573 109.893 114.554 -0.146 0.000 2.925 187 T HA 0.331 4.681 4.350 0.001 0.000 0.285 187 T C 0.980 175.603 174.700 -0.128 0.000 1.021 187 T CA -0.698 61.320 62.100 -0.137 0.000 1.042 187 T CB 1.239 70.075 68.868 -0.053 0.000 1.037 187 T HN 0.465 nan 8.240 nan 0.000 0.481 188 H N 2.081 121.138 119.070 -0.023 0.000 2.321 188 H HA -0.132 4.424 4.556 0.001 0.000 0.295 188 H C 2.403 177.714 175.328 -0.029 0.000 1.102 188 H CA 2.430 58.465 56.048 -0.022 0.000 1.266 188 H CB -0.792 28.965 29.762 -0.009 0.000 1.363 188 H HN 0.895 nan 8.280 nan 0.000 0.492 189 G N 0.318 109.177 108.800 0.098 0.000 2.404 189 G HA2 -0.266 3.694 3.960 0.001 0.000 0.215 189 G HA3 -0.266 3.694 3.960 0.001 0.000 0.215 189 G C 1.622 176.520 174.900 -0.003 0.000 1.174 189 G CA 0.728 45.852 45.100 0.040 0.000 0.780 189 G HN 0.490 nan 8.290 nan 0.000 0.537 190 E N 0.159 120.339 120.200 -0.032 0.000 2.118 190 E HA -0.133 4.217 4.350 0.001 0.000 0.195 190 E C 2.546 179.086 176.600 -0.101 0.000 0.992 190 E CA 1.186 57.542 56.400 -0.073 0.000 0.804 190 E CB -0.078 29.556 29.700 -0.108 0.000 0.741 190 E HN 0.279 nan 8.360 nan 0.000 0.458 191 V N 1.163 121.019 119.914 -0.096 0.000 2.490 191 V HA -0.251 3.869 4.120 0.001 0.000 0.250 191 V C 2.263 178.330 176.094 -0.045 0.000 1.061 191 V CA 1.546 63.788 62.300 -0.095 0.000 1.064 191 V CB -0.405 31.381 31.823 -0.061 0.000 0.670 191 V HN 0.340 nan 8.190 nan 0.000 0.461 192 I N -0.530 120.029 120.570 -0.017 0.000 2.333 192 I HA -0.133 4.038 4.170 0.001 0.000 0.246 192 I C 2.157 178.268 176.117 -0.009 0.000 1.106 192 I CA 1.177 62.475 61.300 -0.003 0.000 1.411 192 I CB -0.421 37.584 38.000 0.009 0.000 1.082 192 I HN 0.175 nan 8.210 nan 0.000 0.420 193 K N 1.331 121.720 120.400 -0.018 0.000 2.616 193 K HA -0.032 4.288 4.320 0.001 0.000 0.192 193 K C 0.996 177.588 176.600 -0.015 0.000 1.031 193 K CA 0.639 56.918 56.287 -0.014 0.000 1.004 193 K CB 0.006 32.496 32.500 -0.017 0.000 0.810 193 K HN 0.429 nan 8.250 nan 0.000 0.497 194 R N -1.267 119.220 120.500 -0.021 0.000 2.539 194 R HA 0.096 4.436 4.340 0.001 0.000 0.342 194 R C 0.562 176.867 176.300 0.008 0.000 0.941 194 R CA 0.215 56.310 56.100 -0.007 0.000 1.146 194 R CB 1.086 31.365 30.300 -0.034 0.000 1.541 194 R HN 0.146 nan 8.270 nan 0.000 0.525 195 G N 2.308 111.109 108.800 0.003 0.000 2.379 195 G HA2 -0.288 3.672 3.960 0.001 0.000 0.297 195 G HA3 -0.288 3.672 3.960 0.001 0.000 0.297 195 G C 0.713 175.625 174.900 0.020 0.000 1.004 195 G CA 0.408 45.516 45.100 0.012 0.000 0.921 195 G HN 0.273 nan 8.290 nan 0.000 0.511 196 L N -0.885 120.346 121.223 0.013 0.000 2.141 196 L HA 0.039 4.379 4.340 0.001 0.000 0.209 196 L C 1.760 178.651 176.870 0.035 0.000 1.094 196 L CA 1.358 56.217 54.840 0.031 0.000 0.763 196 L CB -0.265 41.797 42.059 0.005 0.000 0.908 196 L HN 0.443 nan 8.230 nan 0.000 0.437 197 K N 1.114 121.528 120.400 0.024 0.000 4.007 197 K HA -0.191 4.129 4.320 0.001 0.000 0.279 197 K C -0.043 176.576 176.600 0.033 0.000 0.919 197 K CA 0.185 56.488 56.287 0.027 0.000 0.800 197 K CB -1.552 30.963 32.500 0.025 0.000 1.572 197 K HN 0.298 nan 8.250 nan 0.000 0.443 201 A N 1.438 124.275 122.820 0.028 0.000 1.908 201 A HA -0.137 4.183 4.320 0.001 0.000 0.218 201 A C 1.846 179.447 177.584 0.028 0.000 1.181 201 A CA 2.690 54.741 52.037 0.024 0.000 0.627 201 A CB -0.646 18.364 19.000 0.016 0.000 0.818 201 A HN 0.645 nan 8.150 nan 0.000 0.445 202 T N 0.194 114.775 114.554 0.045 0.000 2.737 202 T HA 0.010 4.360 4.350 0.001 0.000 0.265 202 T C 2.259 176.982 174.700 0.040 0.000 1.038 202 T CA 1.616 63.752 62.100 0.060 0.000 1.144 202 T CB -0.509 68.436 68.868 0.129 0.000 0.866 202 T HN 0.611 nan 8.240 nan 0.000 0.434 203 A N 1.504 124.349 122.820 0.042 0.000 1.908 203 A HA -0.121 4.199 4.320 0.001 0.000 0.218 203 A C 2.600 180.186 177.584 0.004 0.000 1.181 203 A CA 2.048 54.097 52.037 0.020 0.000 0.627 203 A CB -0.913 18.104 19.000 0.027 0.000 0.818 203 A HN 0.453 nan 8.150 nan 0.000 0.445 204 S N -0.302 115.406 115.700 0.014 0.000 2.370 204 S HA -0.147 4.324 4.470 0.001 0.000 0.226 204 S C 2.044 176.620 174.600 -0.040 0.000 1.033 204 S CA 1.850 60.057 58.200 0.011 0.000 1.011 204 S CB -0.664 62.555 63.200 0.031 0.000 0.852 204 S HN 0.719 nan 8.310 nan 0.000 0.457 205 T N 3.051 117.587 114.554 -0.030 0.000 2.708 205 T HA 0.006 4.356 4.350 0.001 0.000 0.266 205 T C 1.796 176.449 174.700 -0.078 0.000 1.037 205 T CA 1.031 63.102 62.100 -0.049 0.000 1.146 205 T CB -0.530 68.326 68.868 -0.021 0.000 0.865 205 T HN 0.222 nan 8.240 nan 0.000 0.435 206 L N 0.823 122.011 121.223 -0.058 0.000 2.012 206 L HA -0.089 4.252 4.340 0.001 0.000 0.210 206 L C 1.789 178.599 176.870 -0.100 0.000 1.073 206 L CA 0.616 55.417 54.840 -0.066 0.000 0.748 206 L CB -0.702 41.327 42.059 -0.050 0.000 0.891 206 L HN 0.183 nan 8.230 nan 0.000 0.431 210 N N 1.507 120.160 118.700 -0.077 0.000 2.276 210 N HA 0.124 4.864 4.740 0.001 0.000 0.212 210 N C -0.743 174.754 175.510 -0.022 0.000 1.127 210 N CA 0.267 53.292 53.050 -0.041 0.000 0.834 210 N CB 0.395 38.861 38.487 -0.034 0.000 1.014 210 N HN 0.035 nan 8.380 nan 0.000 0.491 211 D N 0.425 120.804 120.400 -0.035 0.000 2.697 211 D HA -0.196 4.445 4.640 0.001 0.000 0.238 211 D C -1.014 175.332 176.300 0.076 0.000 1.152 211 D CA 0.560 54.580 54.000 0.032 0.000 0.666 211 D CB -1.010 39.818 40.800 0.047 0.000 1.037 211 D HN 0.343 nan 8.370 nan 0.000 0.423 212 I N 1.004 121.612 120.570 0.063 0.000 2.321 212 I HA 0.247 4.417 4.170 0.001 0.000 0.291 212 I C 0.686 176.903 176.117 0.168 0.000 0.998 212 I CA -1.008 60.339 61.300 0.077 0.000 1.227 212 I CB 1.172 39.185 38.000 0.021 0.000 1.368 212 I HN -0.027 nan 8.210 nan 0.000 0.466 213 D N 5.825 126.293 120.400 0.112 0.000 2.382 213 D HA 0.356 4.996 4.640 0.001 0.000 0.240 213 D C -0.562 175.754 176.300 0.027 0.000 1.146 213 D CA 0.209 54.260 54.000 0.084 0.000 0.897 213 D CB 0.983 41.827 40.800 0.074 0.000 1.197 213 D HN 0.087 nan 8.370 nan 0.000 0.432 214 L N 1.494 122.731 121.223 0.023 0.000 2.356 214 L HA 0.415 4.755 4.340 0.001 0.000 0.277 214 L C -0.690 176.197 176.870 0.030 0.000 0.996 214 L CA -0.787 54.070 54.840 0.028 0.000 0.822 214 L CB 2.045 44.137 42.059 0.054 0.000 1.256 214 L HN 0.090 nan 8.230 nan 0.000 0.413 215 V N 4.129 124.080 119.914 0.062 0.000 2.483 215 V HA 0.540 4.660 4.120 0.001 0.000 0.297 215 V C -0.443 175.786 176.094 0.224 0.000 1.027 215 V CA -0.779 61.603 62.300 0.137 0.000 0.855 215 V CB 2.082 33.985 31.823 0.134 0.000 0.995 215 V HN 0.386 nan 8.190 nan 0.000 0.424 216 V N 6.795 126.822 119.914 0.189 0.000 2.370 216 V HA 0.699 4.820 4.120 0.001 0.000 0.283 216 V C -0.381 175.849 176.094 0.227 0.000 1.023 216 V CA -0.334 62.042 62.300 0.128 0.000 0.857 216 V CB 0.900 32.768 31.823 0.074 0.000 0.985 216 V HN 0.830 nan 8.190 nan 0.000 0.443 217 F N 2.616 122.585 119.950 0.032 0.000 2.711 217 F HA 0.709 5.236 4.527 0.001 0.000 0.313 217 F C -0.760 175.064 175.800 0.039 0.000 1.141 217 F CA -1.216 56.806 58.000 0.037 0.000 0.941 217 F CB 1.624 40.642 39.000 0.029 0.000 1.349 217 F HN 0.373 nan 8.300 nan 0.000 0.464 221 E N 1.756 122.005 120.200 0.081 0.000 2.259 221 E HA 0.626 4.976 4.350 0.001 0.000 0.281 221 E C -0.144 176.500 176.600 0.073 0.000 1.027 221 E CA -0.323 56.123 56.400 0.077 0.000 0.838 221 E CB 0.992 30.749 29.700 0.095 0.000 1.066 221 E HN 0.265 nan 8.360 nan 0.000 0.401 222 A N 3.518 126.369 122.820 0.052 0.000 2.548 222 A HA 0.397 4.717 4.320 0.001 0.000 0.247 222 A C 1.337 178.950 177.584 0.047 0.000 1.067 222 A CA 0.671 52.734 52.037 0.043 0.000 0.757 222 A CB -0.687 18.332 19.000 0.033 0.000 0.996 222 A HN 1.116 nan 8.150 nan 0.000 0.504 223 G N 2.557 111.384 108.800 0.045 0.000 2.180 223 G HA2 -0.359 3.601 3.960 0.001 0.000 0.263 223 G HA3 -0.359 3.601 3.960 0.001 0.000 0.263 223 G C 0.909 175.837 174.900 0.046 0.000 0.989 223 G CA 1.022 46.150 45.100 0.046 0.000 0.692 223 G HN 0.837 nan 8.290 nan 0.000 0.526 224 N N 0.238 118.975 118.700 0.060 0.000 2.039 224 N HA -0.004 4.736 4.740 0.001 0.000 0.193 224 N C 2.320 177.792 175.510 -0.064 0.000 1.044 224 N CA 1.521 54.601 53.050 0.050 0.000 0.847 224 N CB -0.336 38.241 38.487 0.150 0.000 1.030 224 N HN 0.637 nan 8.380 nan 0.000 0.422 225 I N 0.650 121.218 120.570 -0.004 0.000 2.185 225 I HA -0.386 3.785 4.170 0.001 0.000 0.246 225 I C 2.196 178.190 176.117 -0.205 0.000 1.088 225 I CA 1.619 62.817 61.300 -0.170 0.000 1.347 225 I CB -0.202 37.857 38.000 0.098 0.000 1.041 225 I HN 0.344 nan 8.210 nan 0.000 0.415 226 Q N 0.702 120.455 119.800 -0.079 0.000 2.096 226 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 226 Q C 2.399 178.386 176.000 -0.021 0.000 0.982 226 Q CA 1.865 57.635 55.803 -0.054 0.000 0.850 226 Q CB -0.082 28.709 28.738 0.088 0.000 0.901 226 Q HN 0.515 nan 8.270 nan 0.000 0.422 227 R N -0.682 119.826 120.500 0.014 0.000 2.091 227 R HA -0.147 4.194 4.340 0.001 0.000 0.238 227 R C 2.322 178.583 176.300 -0.065 0.000 1.136 227 R CA 1.587 57.712 56.100 0.042 0.000 0.959 227 R CB -0.370 29.934 30.300 0.007 0.000 0.856 227 R HN 0.174 nan 8.270 nan 0.000 0.437 228 V N 0.491 120.264 119.914 -0.236 0.000 2.287 228 V HA -0.245 3.876 4.120 0.001 0.000 0.248 228 V C 2.329 178.325 176.094 -0.165 0.000 1.053 228 V CA 1.791 63.912 62.300 -0.297 0.000 1.027 228 V CB -0.430 30.988 31.823 -0.674 0.000 0.646 228 V HN 0.153 nan 8.190 nan 0.000 0.447 229 V N -1.009 118.766 119.914 -0.230 0.000 2.490 229 V HA -0.227 3.893 4.120 0.001 0.000 0.250 229 V C 1.929 177.831 176.094 -0.320 0.000 1.061 229 V CA 1.999 64.144 62.300 -0.257 0.000 1.064 229 V CB -0.727 30.809 31.823 -0.478 0.000 0.670 229 V HN 0.533 nan 8.190 nan 0.000 0.461 230 F N -0.168 119.745 119.950 -0.062 0.000 2.732 230 F HA 0.412 4.939 4.527 0.001 0.000 0.303 230 F C 1.840 177.565 175.800 -0.125 0.000 1.110 230 F CA 0.579 58.530 58.000 -0.082 0.000 1.355 230 F CB 0.409 39.370 39.000 -0.065 0.000 1.081 230 F HN 0.281 nan 8.300 nan 0.000 0.565 231 G N 0.199 108.978 108.800 -0.034 0.000 2.234 231 G HA2 -0.309 3.652 3.960 0.001 0.000 0.235 231 G HA3 -0.309 3.652 3.960 0.001 0.000 0.235 231 G C 0.133 174.881 174.900 -0.253 0.000 0.997 231 G CA -0.401 44.597 45.100 -0.169 0.000 0.623 231 G HN 0.299 nan 8.290 nan 0.000 0.514 232 E N 2.515 122.661 120.200 -0.091 0.000 2.603 232 E HA 0.144 4.494 4.350 0.001 0.000 0.242 232 E C 0.553 177.103 176.600 -0.082 0.000 1.083 232 E CA -0.028 56.344 56.400 -0.047 0.000 0.950 232 E CB -0.128 29.585 29.700 0.021 0.000 0.952 232 E HN 0.534 nan 8.360 nan 0.000 0.498 233 H N 3.950 123.025 119.070 0.008 0.000 3.342 233 H HA -0.086 4.471 4.556 0.001 0.000 0.233 233 H C 0.699 176.034 175.328 0.012 0.000 0.967 233 H CA 0.050 56.105 56.048 0.010 0.000 1.404 233 H CB 0.358 30.126 29.762 0.010 0.000 1.560 233 H HN 0.509 nan 8.280 nan 0.000 0.510 234 I N 2.201 122.817 120.570 0.076 0.000 3.971 234 I HA 0.225 4.396 4.170 0.001 0.000 0.303 234 I C 1.365 177.543 176.117 0.102 0.000 1.233 234 I CA 0.629 61.974 61.300 0.074 0.000 1.346 234 I CB 0.547 38.566 38.000 0.032 0.000 1.273 234 I HN 0.528 nan 8.210 nan 0.000 0.448 235 G N -0.465 108.404 108.800 0.115 0.000 3.414 235 G HA2 0.446 4.406 3.960 0.001 0.000 0.189 235 G HA3 0.446 4.406 3.960 0.001 0.000 0.189 235 G C -0.897 174.064 174.900 0.102 0.000 1.329 235 G CA 0.038 45.225 45.100 0.145 0.000 0.851 235 G HN 0.103 nan 8.290 nan 0.000 0.671 236 T N 0.869 115.490 114.554 0.112 0.000 2.840 236 T HA 0.579 4.930 4.350 0.001 0.000 0.287 236 T C -0.858 173.893 174.700 0.085 0.000 0.991 236 T CA -0.152 62.001 62.100 0.088 0.000 0.964 236 T CB 1.538 70.452 68.868 0.077 0.000 0.954 236 T HN 0.303 nan 8.240 nan 0.000 0.438 237 T N 3.121 117.718 114.554 0.071 0.000 2.771 237 T HA 0.520 4.871 4.350 0.001 0.000 0.281 237 T C -0.079 174.616 174.700 -0.009 0.000 0.982 237 T CA -0.487 61.643 62.100 0.051 0.000 0.978 237 T CB 0.922 69.835 68.868 0.075 0.000 0.930 237 T HN 0.321 nan 8.240 nan 0.000 0.447 238 V N 4.031 123.908 119.914 -0.062 0.000 2.398 238 V HA 0.818 4.938 4.120 0.001 0.000 0.286 238 V C 0.153 176.048 176.094 -0.332 0.000 1.026 238 V CA -0.433 61.743 62.300 -0.205 0.000 0.868 238 V CB 1.188 32.879 31.823 -0.221 0.000 0.982 238 V HN 1.113 nan 8.190 nan 0.000 0.443 239 S N 3.234 118.699 115.700 -0.391 0.000 2.703 239 S HA 0.383 4.854 4.470 0.001 0.000 0.273 239 S C -0.674 173.846 174.600 -0.133 0.000 1.178 239 S CA -0.898 57.136 58.200 -0.277 0.000 0.838 239 S CB 1.609 64.800 63.200 -0.015 0.000 1.178 239 S HN 0.445 nan 8.310 nan 0.000 0.494 240 N N 1.632 120.380 118.700 0.080 0.000 2.597 240 N HA 0.185 4.925 4.740 0.001 0.000 0.269 240 N C 0.012 175.552 175.510 0.049 0.000 1.204 240 N CA -0.150 52.961 53.050 0.100 0.000 0.947 240 N CB -0.269 38.306 38.487 0.146 0.000 1.258 240 N HN 0.542 nan 8.380 nan 0.000 0.508 241 K N 0.000 120.412 120.400 0.020 0.000 2.780 241 K HA 0.000 4.320 4.320 0.001 0.000 0.191 241 K CA 0.000 56.298 56.287 0.019 0.000 0.838 241 K CB 0.000 32.508 32.500 0.013 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543