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 2ew8_1_B DATA FIRST_RESID 3 DATA SEQUENCE QRLKDKLAVI TGGANGIGRA IAERFAVEGA DIAIADLVPA PEAEAAIRNL DATA SEQUENCE GRRVLTVKCD VSQPGDVEAF GKQVISTFGR CDILVNNAGI YPLIPFDELT DATA SEQUENCE FEQWKKTFEI NVDSGFLMAK AFVPGMKRNG WGRIINLTST TYWLKIEAYT DATA SEQUENCE HYISTKAANI GFTRALASDL GKDGITVNAI APSLVXXXXX XXXXXXXXXX DATA SEQUENCE XXXXMLQAIP RLQVPLDLTG AAAFLASDDA SFITGQTLAV DGGMVRH 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 3 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 3 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 4 R N 0.088 120.569 120.500 -0.032 0.000 2.189 4 R HA 0.083 4.423 4.340 0.000 0.000 0.223 4 R C 1.068 177.309 176.300 -0.098 0.000 1.092 4 R CA 0.920 56.992 56.100 -0.047 0.000 0.989 4 R CB 0.319 30.612 30.300 -0.011 0.000 0.876 4 R HN 0.217 nan 8.270 nan 0.000 0.457 5 L N 0.944 122.100 121.223 -0.112 0.000 3.062 5 L HA 0.217 4.557 4.340 0.000 0.000 0.255 5 L C 0.314 177.099 176.870 -0.142 0.000 1.274 5 L CA -0.456 54.286 54.840 -0.164 0.000 1.047 5 L CB 0.189 42.118 42.059 -0.217 0.000 1.402 5 L HN -0.008 nan 8.230 nan 0.000 0.550 6 K N 0.279 120.603 120.400 -0.126 0.000 2.451 6 K HA 0.074 4.395 4.320 0.000 0.000 0.280 6 K C 0.731 177.256 176.600 -0.125 0.000 1.020 6 K CA 0.141 56.367 56.287 -0.103 0.000 1.008 6 K CB -0.204 32.245 32.500 -0.086 0.000 0.917 6 K HN 0.449 nan 8.250 nan 0.000 0.478 7 D N 0.148 120.494 120.400 -0.089 0.000 2.800 7 D HA -0.134 4.507 4.640 0.000 0.000 0.232 7 D C -0.537 175.701 176.300 -0.103 0.000 1.137 7 D CA 1.532 55.483 54.000 -0.082 0.000 0.718 7 D CB -0.923 39.825 40.800 -0.088 0.000 1.084 7 D HN 0.742 nan 8.370 nan 0.000 0.432 8 K N -0.058 120.276 120.400 -0.111 0.000 2.385 8 K HA 0.583 4.903 4.320 0.000 0.000 0.248 8 K C -0.538 175.994 176.600 -0.113 0.000 0.955 8 K CA -0.901 55.317 56.287 -0.116 0.000 0.816 8 K CB 2.505 34.914 32.500 -0.151 0.000 1.250 8 K HN -0.065 nan 8.250 nan 0.000 0.434 9 L N 2.250 123.395 121.223 -0.130 0.000 2.305 9 L HA 0.636 4.976 4.340 0.000 0.000 0.284 9 L C -1.212 175.538 176.870 -0.200 0.000 1.013 9 L CA -0.167 54.523 54.840 -0.250 0.000 0.819 9 L CB 1.004 42.860 42.059 -0.339 0.000 1.227 9 L HN 0.816 nan 8.230 nan 0.000 0.417 10 A N 5.409 128.129 122.820 -0.167 0.000 2.330 10 A HA 0.695 5.015 4.320 0.000 0.000 0.327 10 A C -0.990 176.542 177.584 -0.088 0.000 1.155 10 A CA -0.500 51.506 52.037 -0.053 0.000 0.803 10 A CB 1.597 20.696 19.000 0.166 0.000 1.208 10 A HN 0.493 nan 8.150 nan 0.000 0.477 11 V N 3.271 123.126 119.914 -0.099 0.000 2.398 11 V HA 0.401 4.521 4.120 0.000 0.000 0.286 11 V C -0.851 175.260 176.094 0.028 0.000 1.026 11 V CA -0.142 62.127 62.300 -0.051 0.000 0.868 11 V CB 1.149 32.881 31.823 -0.151 0.000 0.982 11 V HN 0.689 nan 8.190 nan 0.000 0.443 12 I N 4.542 125.134 120.570 0.036 0.000 2.411 12 I HA 0.340 4.510 4.170 0.000 0.000 0.284 12 I C 0.569 176.676 176.117 -0.016 0.000 1.012 12 I CA -0.082 61.218 61.300 0.001 0.000 1.119 12 I CB 2.072 40.046 38.000 -0.043 0.000 1.261 12 I HN 0.717 nan 8.210 nan 0.000 0.448 13 T N 1.819 116.358 114.554 -0.026 0.000 2.897 13 T HA 0.516 4.866 4.350 0.000 0.000 0.294 13 T C 1.094 175.762 174.700 -0.054 0.000 1.004 13 T CA -0.049 62.009 62.100 -0.070 0.000 1.106 13 T CB 1.245 70.077 68.868 -0.060 0.000 0.949 13 T HN 1.188 nan 8.240 nan 0.000 0.520 14 G N 1.544 110.306 108.800 -0.064 0.000 2.249 14 G HA2 -0.165 3.795 3.960 0.000 0.000 0.273 14 G HA3 -0.165 3.795 3.960 0.000 0.000 0.273 14 G C 0.818 175.699 174.900 -0.031 0.000 1.036 14 G CA 0.081 45.158 45.100 -0.039 0.000 0.824 14 G HN 1.466 nan 8.290 nan 0.000 0.504 15 G N -0.779 108.000 108.800 -0.035 0.000 3.088 15 G HA2 0.453 4.414 3.960 0.000 0.000 0.212 15 G HA3 0.453 4.414 3.960 0.000 0.000 0.212 15 G C 1.558 176.446 174.900 -0.020 0.000 1.173 15 G CA 1.469 46.550 45.100 -0.032 0.000 0.779 15 G HN 1.322 nan 8.290 nan 0.000 0.540 16 A N 0.322 123.134 122.820 -0.013 0.000 1.969 16 A HA 0.178 4.498 4.320 0.000 0.000 0.218 16 A C 1.101 178.682 177.584 -0.005 0.000 1.169 16 A CA 0.971 53.006 52.037 -0.004 0.000 0.635 16 A CB -0.025 18.974 19.000 -0.002 0.000 0.810 16 A HN 0.461 nan 8.150 nan 0.000 0.445 17 N N -4.250 114.446 118.700 -0.006 0.000 3.102 17 N HA 0.526 5.267 4.740 0.000 0.000 0.299 17 N C 0.571 176.078 175.510 -0.005 0.000 1.482 17 N CA -0.045 53.003 53.050 -0.003 0.000 0.785 17 N CB 0.590 39.080 38.487 0.004 0.000 1.680 17 N HN 0.478 nan 8.380 nan 0.000 0.594 18 G N 0.408 109.208 108.800 -0.001 0.000 2.614 18 G HA2 -0.349 3.611 3.960 0.000 0.000 0.303 18 G HA3 -0.349 3.611 3.960 0.000 0.000 0.303 18 G C 0.833 175.720 174.900 -0.021 0.000 1.270 18 G CA 0.654 45.752 45.100 -0.003 0.000 0.988 18 G HN 0.545 nan 8.290 nan 0.000 0.551 19 I N 1.734 122.288 120.570 -0.025 0.000 2.286 19 I HA -0.094 4.077 4.170 0.000 0.000 0.248 19 I C 3.089 179.165 176.117 -0.067 0.000 1.115 19 I CA 1.837 63.110 61.300 -0.044 0.000 1.392 19 I CB -0.742 37.233 38.000 -0.042 0.000 1.065 19 I HN 0.640 nan 8.210 nan 0.000 0.418 20 G N 0.654 109.421 108.800 -0.055 0.000 2.446 20 G HA2 -0.299 3.662 3.960 0.000 0.000 0.217 20 G HA3 -0.299 3.662 3.960 0.000 0.000 0.217 20 G C 1.764 176.610 174.900 -0.090 0.000 1.168 20 G CA 0.840 45.895 45.100 -0.075 0.000 0.771 20 G HN 0.306 nan 8.290 nan 0.000 0.551 21 R N 0.627 121.092 120.500 -0.059 0.000 2.073 21 R HA 0.029 4.369 4.340 0.000 0.000 0.234 21 R C 2.854 179.112 176.300 -0.069 0.000 1.134 21 R CA 1.584 57.653 56.100 -0.052 0.000 0.952 21 R CB -0.503 29.781 30.300 -0.027 0.000 0.850 21 R HN 0.261 nan 8.270 nan 0.000 0.433 22 A N 1.253 124.032 122.820 -0.068 0.000 1.908 22 A HA -0.163 4.158 4.320 0.000 0.000 0.218 22 A C 2.204 179.714 177.584 -0.124 0.000 1.181 22 A CA 1.604 53.599 52.037 -0.070 0.000 0.627 22 A CB -0.548 18.420 19.000 -0.054 0.000 0.818 22 A HN 0.412 nan 8.150 nan 0.000 0.445 23 I N -0.469 119.979 120.570 -0.202 0.000 2.252 23 I HA -0.265 3.905 4.170 0.000 0.000 0.245 23 I C 2.980 178.782 176.117 -0.524 0.000 1.102 23 I CA 0.963 62.012 61.300 -0.418 0.000 1.385 23 I CB -0.349 37.360 38.000 -0.486 0.000 1.064 23 I HN 0.373 nan 8.210 nan 0.000 0.414 24 A N 0.520 123.158 122.820 -0.303 0.000 1.908 24 A HA -0.241 4.079 4.320 0.000 0.000 0.218 24 A C 2.196 179.750 177.584 -0.051 0.000 1.181 24 A CA 1.806 53.745 52.037 -0.163 0.000 0.627 24 A CB -0.574 18.378 19.000 -0.079 0.000 0.818 24 A HN 0.451 nan 8.150 nan 0.000 0.445 25 E N -1.125 119.047 120.200 -0.047 0.000 2.072 25 E HA -0.191 4.159 4.350 0.000 0.000 0.191 25 E C 2.298 178.922 176.600 0.040 0.000 0.985 25 E CA 1.112 57.514 56.400 0.004 0.000 0.801 25 E CB -0.120 29.578 29.700 -0.003 0.000 0.750 25 E HN 0.456 nan 8.360 nan 0.000 0.452 26 R N 0.957 121.471 120.500 0.024 0.000 2.081 26 R HA -0.102 4.238 4.340 0.000 0.000 0.235 26 R C 1.841 178.295 176.300 0.257 0.000 1.131 26 R CA 1.504 57.666 56.100 0.103 0.000 0.960 26 R CB -0.794 29.553 30.300 0.079 0.000 0.856 26 R HN 0.214 nan 8.270 nan 0.000 0.436 27 F N -0.047 119.909 119.950 0.011 0.000 2.171 27 F HA -0.158 4.369 4.527 0.000 0.000 0.300 27 F C 2.343 178.142 175.800 -0.003 0.000 1.090 27 F CA 0.342 58.346 58.000 0.006 0.000 1.293 27 F CB -0.234 38.764 39.000 -0.003 0.000 1.013 27 F HN 0.267 nan 8.300 nan 0.000 0.486 28 A N 0.031 122.966 122.820 0.192 0.000 1.902 28 A HA -0.140 4.180 4.320 0.000 0.000 0.217 28 A C 2.221 179.850 177.584 0.075 0.000 1.181 28 A CA 1.531 53.628 52.037 0.099 0.000 0.623 28 A CB -1.141 17.901 19.000 0.070 0.000 0.818 28 A HN 0.159 nan 8.150 nan 0.000 0.443 29 V N 0.675 120.638 119.914 0.082 0.000 2.392 29 V HA -0.216 3.904 4.120 0.000 0.000 0.249 29 V C 2.122 178.248 176.094 0.054 0.000 1.059 29 V CA 2.047 64.383 62.300 0.061 0.000 1.051 29 V CB -0.690 31.171 31.823 0.064 0.000 0.658 29 V HN 0.560 nan 8.190 nan 0.000 0.455 30 E N -0.350 119.891 120.200 0.069 0.000 2.511 30 E HA 0.097 4.447 4.350 0.000 0.000 0.196 30 E C 1.719 178.317 176.600 -0.003 0.000 1.066 30 E CA 0.820 57.240 56.400 0.033 0.000 0.871 30 E CB 0.234 29.953 29.700 0.031 0.000 0.863 30 E HN 0.702 nan 8.360 nan 0.000 0.520 31 G N 0.890 109.694 108.800 0.008 0.000 2.179 31 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 31 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 31 G C 0.342 175.228 174.900 -0.024 0.000 0.990 31 G CA 0.015 45.108 45.100 -0.012 0.000 0.646 31 G HN 0.465 nan 8.290 nan 0.000 0.517 32 A N 0.112 122.923 122.820 -0.016 0.000 2.304 32 A HA 0.658 4.978 4.320 0.000 0.000 0.301 32 A C -0.025 177.549 177.584 -0.016 0.000 1.132 32 A CA -0.249 51.767 52.037 -0.035 0.000 0.819 32 A CB 0.674 19.644 19.000 -0.050 0.000 1.094 32 A HN 0.163 nan 8.150 nan 0.000 0.492 33 D N 0.696 121.060 120.400 -0.061 0.000 2.313 33 D HA 0.453 5.093 4.640 0.000 0.000 0.247 33 D C -0.105 176.088 176.300 -0.178 0.000 1.094 33 D CA 0.293 54.246 54.000 -0.077 0.000 0.925 33 D CB 1.004 41.768 40.800 -0.060 0.000 1.188 33 D HN 0.229 nan 8.370 nan 0.000 0.430 34 I N 0.517 120.998 120.570 -0.148 0.000 2.569 34 I HA 0.529 4.699 4.170 0.000 0.000 0.296 34 I C -0.246 175.775 176.117 -0.161 0.000 1.028 34 I CA -0.978 60.242 61.300 -0.133 0.000 1.082 34 I CB 1.356 39.352 38.000 -0.007 0.000 1.264 34 I HN 0.280 nan 8.210 nan 0.000 0.429 35 A N 7.234 129.978 122.820 -0.127 0.000 2.353 35 A HA 0.804 5.125 4.320 0.000 0.000 0.299 35 A C -0.815 176.872 177.584 0.173 0.000 1.089 35 A CA -0.422 51.636 52.037 0.035 0.000 0.736 35 A CB 0.960 19.925 19.000 -0.059 0.000 1.195 35 A HN 0.603 nan 8.150 nan 0.000 0.447 36 I N 2.001 122.699 120.570 0.213 0.000 2.441 36 I HA 0.592 4.762 4.170 0.000 0.000 0.295 36 I C 0.443 176.627 176.117 0.111 0.000 0.994 36 I CA -0.504 60.877 61.300 0.135 0.000 1.144 36 I CB 2.125 40.166 38.000 0.069 0.000 1.314 36 I HN 0.706 nan 8.210 nan 0.000 0.445 37 A N 5.171 127.911 122.820 -0.134 0.000 2.304 37 A HA 0.729 5.050 4.320 0.000 0.000 0.314 37 A C -1.003 176.454 177.584 -0.211 0.000 1.187 37 A CA -0.282 51.500 52.037 -0.425 0.000 0.810 37 A CB 0.889 19.244 19.000 -1.075 0.000 1.183 37 A HN 0.702 nan 8.150 nan 0.000 0.487 38 D N 1.432 121.755 120.400 -0.128 0.000 2.653 38 D HA 0.240 4.880 4.640 0.000 0.000 0.258 38 D C 0.417 176.690 176.300 -0.046 0.000 1.252 38 D CA -0.528 53.427 54.000 -0.075 0.000 0.777 38 D CB 1.360 42.135 40.800 -0.041 0.000 1.339 38 D HN 0.264 nan 8.370 nan 0.000 0.422 39 L N 0.519 121.720 121.223 -0.036 0.000 2.395 39 L HA 0.077 4.418 4.340 0.000 0.000 0.218 39 L C 0.999 177.863 176.870 -0.011 0.000 1.130 39 L CA 0.499 55.325 54.840 -0.023 0.000 0.826 39 L CB 0.003 42.047 42.059 -0.025 0.000 0.941 39 L HN 0.247 nan 8.230 nan 0.000 0.451 40 V N -4.105 115.803 119.914 -0.009 0.000 2.864 40 V HA 0.621 4.741 4.120 0.000 0.000 0.314 40 V C -2.469 173.629 176.094 0.007 0.000 1.073 40 V CA -2.161 60.139 62.300 -0.001 0.000 0.956 40 V CB 1.433 33.254 31.823 -0.004 0.000 1.023 40 V HN -0.155 nan 8.190 nan 0.000 0.435 41 P HA 0.359 nan 4.420 nan 0.000 0.272 41 P C -0.415 176.895 177.300 0.018 0.000 1.240 41 P CA -0.128 62.984 63.100 0.020 0.000 0.791 41 P CB 1.345 33.058 31.700 0.021 0.000 0.978 42 A N 2.075 124.909 122.820 0.024 0.000 3.248 42 A HA 0.352 4.672 4.320 0.000 0.000 0.315 42 A C -1.249 176.349 177.584 0.022 0.000 0.974 42 A CA -1.144 50.905 52.037 0.020 0.000 0.939 42 A CB 0.076 19.088 19.000 0.021 0.000 1.061 42 A HN 0.346 nan 8.150 nan 0.000 0.481 43 P HA -0.219 nan 4.420 nan 0.000 0.215 43 P C 0.822 178.133 177.300 0.018 0.000 1.157 43 P CA 1.593 64.705 63.100 0.020 0.000 0.874 43 P CB 0.405 32.114 31.700 0.016 0.000 0.790 44 E N 0.434 120.642 120.200 0.014 0.000 2.077 44 E HA -0.100 4.250 4.350 0.000 0.000 0.193 44 E C 2.366 178.973 176.600 0.013 0.000 0.989 44 E CA 1.598 58.005 56.400 0.012 0.000 0.800 44 E CB -1.196 28.509 29.700 0.008 0.000 0.746 44 E HN 0.246 nan 8.360 nan 0.000 0.452 45 A N 1.261 124.088 122.820 0.013 0.000 1.877 45 A HA -0.238 4.082 4.320 0.000 0.000 0.216 45 A C 2.012 179.610 177.584 0.022 0.000 1.186 45 A CA 1.603 53.648 52.037 0.013 0.000 0.620 45 A CB -0.479 18.527 19.000 0.010 0.000 0.822 45 A HN 0.199 nan 8.150 nan 0.000 0.443 46 E N -0.110 120.107 120.200 0.029 0.000 2.058 46 E HA -0.178 4.172 4.350 0.000 0.000 0.194 46 E C 2.347 178.967 176.600 0.032 0.000 0.997 46 E CA 1.055 57.477 56.400 0.037 0.000 0.801 46 E CB -0.358 29.367 29.700 0.041 0.000 0.746 46 E HN 0.610 nan 8.360 nan 0.000 0.450 47 A N 1.739 124.574 122.820 0.026 0.000 1.883 47 A HA -0.155 4.165 4.320 0.000 0.000 0.217 47 A C 2.445 180.042 177.584 0.022 0.000 1.186 47 A CA 1.913 53.963 52.037 0.023 0.000 0.624 47 A CB -0.692 18.319 19.000 0.018 0.000 0.822 47 A HN 0.301 nan 8.150 nan 0.000 0.444 48 A N -0.164 122.669 122.820 0.020 0.000 1.877 48 A HA -0.084 4.237 4.320 0.000 0.000 0.216 48 A C 2.145 179.743 177.584 0.025 0.000 1.186 48 A CA 1.570 53.619 52.037 0.020 0.000 0.620 48 A CB -0.610 18.399 19.000 0.015 0.000 0.822 48 A HN 0.504 nan 8.150 nan 0.000 0.443 49 I N -1.073 119.514 120.570 0.029 0.000 2.202 49 I HA -0.243 3.927 4.170 0.000 0.000 0.242 49 I C 2.755 178.895 176.117 0.038 0.000 1.091 49 I CA 1.312 62.633 61.300 0.036 0.000 1.368 49 I CB -0.325 37.700 38.000 0.041 0.000 1.058 49 I HN 0.265 nan 8.210 nan 0.000 0.410 50 R N 0.425 120.948 120.500 0.038 0.000 2.148 50 R HA -0.164 4.176 4.340 0.000 0.000 0.227 50 R C 2.007 178.325 176.300 0.029 0.000 1.103 50 R CA 1.398 57.520 56.100 0.036 0.000 0.983 50 R CB -0.474 29.848 30.300 0.035 0.000 0.874 50 R HN 0.336 nan 8.270 nan 0.000 0.451 51 N N 0.967 119.682 118.700 0.026 0.000 2.289 51 N HA -0.107 4.633 4.740 0.000 0.000 0.184 51 N C 1.147 176.670 175.510 0.022 0.000 1.016 51 N CA 0.881 53.944 53.050 0.022 0.000 0.872 51 N CB 0.031 38.530 38.487 0.019 0.000 0.973 51 N HN 0.155 nan 8.380 nan 0.000 0.433 52 L N -1.019 120.219 121.223 0.026 0.000 2.612 52 L HA 0.292 4.632 4.340 0.000 0.000 0.230 52 L C 1.200 178.086 176.870 0.026 0.000 1.140 52 L CA 0.278 55.134 54.840 0.026 0.000 0.896 52 L CB -0.386 41.691 42.059 0.031 0.000 1.065 52 L HN 0.292 nan 8.230 nan 0.000 0.447 53 G N 0.369 109.184 108.800 0.026 0.000 2.153 53 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 53 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 53 G C 0.362 175.282 174.900 0.033 0.000 0.994 53 G CA -0.040 45.075 45.100 0.026 0.000 0.698 53 G HN 0.281 nan 8.290 nan 0.000 0.521 54 R N -0.304 120.220 120.500 0.040 0.000 2.643 54 R HA 0.559 4.900 4.340 0.000 0.000 0.272 54 R C 0.674 177.016 176.300 0.071 0.000 0.995 54 R CA -0.802 55.329 56.100 0.050 0.000 1.032 54 R CB 0.887 31.213 30.300 0.044 0.000 1.126 54 R HN 0.284 nan 8.270 nan 0.000 0.505 55 R N 0.227 120.790 120.500 0.105 0.000 2.500 55 R HA 0.461 4.801 4.340 0.000 0.000 0.275 55 R C -0.448 175.958 176.300 0.177 0.000 1.051 55 R CA -0.542 55.655 56.100 0.162 0.000 1.088 55 R CB 1.330 31.790 30.300 0.266 0.000 1.063 55 R HN 0.248 nan 8.270 nan 0.000 0.511 56 V N 3.643 123.674 119.914 0.195 0.000 2.932 56 V HA 0.533 4.653 4.120 0.000 0.000 0.307 56 V C -1.897 174.335 176.094 0.230 0.000 1.147 56 V CA -0.880 61.529 62.300 0.181 0.000 0.951 56 V CB 2.203 34.088 31.823 0.105 0.000 1.031 56 V HN 0.561 nan 8.190 nan 0.000 0.426 57 L N 5.030 126.407 121.223 0.257 0.000 2.438 57 L HA 0.850 5.190 4.340 0.000 0.000 0.270 57 L C -0.593 176.405 176.870 0.214 0.000 0.972 57 L CA 0.413 55.401 54.840 0.248 0.000 0.831 57 L CB 2.387 44.667 42.059 0.368 0.000 1.273 57 L HN 0.736 nan 8.230 nan 0.000 0.405 58 T N 4.399 119.055 114.554 0.170 0.000 2.792 58 T HA 0.703 5.053 4.350 0.000 0.000 0.280 58 T C -0.930 173.874 174.700 0.173 0.000 0.990 58 T CA -0.402 61.794 62.100 0.160 0.000 0.960 58 T CB 1.550 70.477 68.868 0.099 0.000 0.939 58 T HN 0.352 nan 8.240 nan 0.000 0.439 59 V N 3.749 123.798 119.914 0.226 0.000 2.487 59 V HA 0.432 4.552 4.120 0.000 0.000 0.298 59 V C 0.270 176.437 176.094 0.122 0.000 1.028 59 V CA -1.153 61.281 62.300 0.223 0.000 0.860 59 V CB 1.809 33.895 31.823 0.439 0.000 0.991 59 V HN 0.765 nan 8.190 nan 0.000 0.427 60 K N 3.507 123.960 120.400 0.087 0.000 2.412 60 K HA 0.387 4.707 4.320 0.000 0.000 0.284 60 K C -0.698 175.924 176.600 0.038 0.000 1.046 60 K CA 0.069 56.382 56.287 0.043 0.000 0.999 60 K CB 0.274 32.797 32.500 0.038 0.000 0.941 60 K HN 0.840 nan 8.250 nan 0.000 0.474 61 C N 4.333 123.625 119.300 -0.012 0.000 3.006 61 C HA 0.275 4.735 4.460 0.000 0.000 0.359 61 C C -1.534 173.421 174.990 -0.058 0.000 1.103 61 C CA -0.913 58.086 59.018 -0.032 0.000 1.286 61 C CB 1.481 29.164 27.740 -0.096 0.000 1.694 61 C HN 0.960 nan 8.230 nan 0.000 0.511 62 D N 3.455 123.835 120.400 -0.034 0.000 2.456 62 D HA 0.184 4.824 4.640 0.000 0.000 0.219 62 D C 1.443 177.717 176.300 -0.043 0.000 1.126 62 D CA -0.018 53.961 54.000 -0.035 0.000 0.890 62 D CB 1.305 42.095 40.800 -0.017 0.000 1.025 62 D HN 0.759 nan 8.370 nan 0.000 0.511 63 V N 2.229 122.101 119.914 -0.069 0.000 3.140 63 V HA -0.170 3.950 4.120 0.000 0.000 0.269 63 V C 1.614 177.688 176.094 -0.033 0.000 1.149 63 V CA 1.850 64.109 62.300 -0.068 0.000 1.162 63 V CB -1.091 30.678 31.823 -0.089 0.000 0.756 63 V HN 0.486 nan 8.190 nan 0.000 0.523 64 S N -1.442 114.242 115.700 -0.027 0.000 2.524 64 S HA 0.156 4.626 4.470 0.000 0.000 0.216 64 S C 0.901 175.498 174.600 -0.004 0.000 0.987 64 S CA -0.287 57.902 58.200 -0.018 0.000 0.909 64 S CB -0.217 62.968 63.200 -0.024 0.000 0.781 64 S HN 0.639 nan 8.310 nan 0.000 0.521 65 Q N 1.780 121.580 119.800 -0.000 0.000 2.331 65 Q HA 0.384 4.724 4.340 0.000 0.000 0.257 65 Q C -2.138 173.875 176.000 0.023 0.000 0.957 65 Q CA -2.405 53.404 55.803 0.010 0.000 0.923 65 Q CB 1.297 30.040 28.738 0.008 0.000 1.212 65 Q HN 0.121 nan 8.270 nan 0.000 0.443 66 P HA -0.222 nan 4.420 nan 0.000 0.216 66 P C 1.223 178.543 177.300 0.034 0.000 1.157 66 P CA 1.892 65.016 63.100 0.040 0.000 0.880 66 P CB 0.271 31.997 31.700 0.044 0.000 0.791 67 G N -0.450 108.368 108.800 0.030 0.000 2.446 67 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 67 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 67 G C 1.159 176.085 174.900 0.043 0.000 1.168 67 G CA 1.177 46.295 45.100 0.031 0.000 0.771 67 G HN 0.194 nan 8.290 nan 0.000 0.551 68 D N 0.062 120.488 120.400 0.044 0.000 2.097 68 D HA -0.075 4.565 4.640 0.000 0.000 0.195 68 D C 2.762 179.125 176.300 0.105 0.000 0.989 68 D CA 0.733 54.772 54.000 0.063 0.000 0.827 68 D CB -0.477 40.345 40.800 0.036 0.000 0.966 68 D HN 0.200 nan 8.370 nan 0.000 0.456 69 V N 0.795 120.756 119.914 0.079 0.000 2.343 69 V HA -0.221 3.899 4.120 0.000 0.000 0.247 69 V C 2.378 178.535 176.094 0.105 0.000 1.051 69 V CA 1.774 64.142 62.300 0.112 0.000 1.036 69 V CB -0.480 31.375 31.823 0.054 0.000 0.654 69 V HN 0.248 nan 8.190 nan 0.000 0.451 70 E N 0.340 120.567 120.200 0.045 0.000 2.077 70 E HA -0.222 4.128 4.350 0.000 0.000 0.193 70 E C 2.230 178.846 176.600 0.026 0.000 0.989 70 E CA 1.383 57.785 56.400 0.003 0.000 0.800 70 E CB -0.205 29.496 29.700 0.001 0.000 0.746 70 E HN 0.565 nan 8.360 nan 0.000 0.452 71 A N 0.705 123.566 122.820 0.069 0.000 1.873 71 A HA -0.164 4.156 4.320 0.000 0.000 0.215 71 A C 2.008 179.661 177.584 0.115 0.000 1.186 71 A CA 1.269 53.352 52.037 0.076 0.000 0.616 71 A CB -0.951 18.100 19.000 0.085 0.000 0.823 71 A HN 0.514 nan 8.150 nan 0.000 0.442 72 F N 1.398 121.373 119.950 0.042 0.000 2.091 72 F HA -0.120 4.407 4.527 0.000 0.000 0.299 72 F C 2.286 178.167 175.800 0.136 0.000 1.103 72 F CA 1.673 59.731 58.000 0.096 0.000 1.228 72 F CB -0.791 38.277 39.000 0.113 0.000 0.984 72 F HN 0.191 nan 8.300 nan 0.000 0.477 73 G N 0.068 108.863 108.800 -0.009 0.000 2.418 73 G HA2 -0.271 3.690 3.960 0.000 0.000 0.217 73 G HA3 -0.271 3.690 3.960 0.000 0.000 0.217 73 G C 1.747 176.586 174.900 -0.102 0.000 1.158 73 G CA 0.910 45.883 45.100 -0.211 0.000 0.771 73 G HN 0.382 nan 8.290 nan 0.000 0.545 74 K N -0.213 120.147 120.400 -0.065 0.000 2.097 74 K HA -0.050 4.270 4.320 0.000 0.000 0.205 74 K C 2.530 179.114 176.600 -0.027 0.000 1.050 74 K CA 1.077 57.345 56.287 -0.032 0.000 0.938 74 K CB -0.135 32.353 32.500 -0.019 0.000 0.718 74 K HN 0.362 nan 8.250 nan 0.000 0.442 75 Q N 0.779 120.550 119.800 -0.047 0.000 2.079 75 Q HA -0.128 4.213 4.340 0.000 0.000 0.200 75 Q C 2.064 178.032 176.000 -0.053 0.000 0.974 75 Q CA 1.144 56.918 55.803 -0.048 0.000 0.840 75 Q CB 0.193 28.911 28.738 -0.034 0.000 0.898 75 Q HN 0.088 nan 8.270 nan 0.000 0.430 76 V N 1.113 120.964 119.914 -0.104 0.000 2.295 76 V HA -0.276 3.844 4.120 0.000 0.000 0.246 76 V C 2.301 178.490 176.094 0.158 0.000 1.049 76 V CA 1.283 63.604 62.300 0.036 0.000 1.024 76 V CB -0.470 31.308 31.823 -0.076 0.000 0.648 76 V HN 0.428 nan 8.190 nan 0.000 0.447 77 I N 0.158 120.802 120.570 0.124 0.000 2.286 77 I HA -0.161 4.010 4.170 0.000 0.000 0.248 77 I C 2.549 178.699 176.117 0.054 0.000 1.115 77 I CA 1.563 62.932 61.300 0.115 0.000 1.392 77 I CB -1.371 36.682 38.000 0.089 0.000 1.065 77 I HN 0.291 nan 8.210 nan 0.000 0.418 78 S N 0.324 116.031 115.700 0.012 0.000 2.383 78 S HA -0.122 4.348 4.470 0.000 0.000 0.227 78 S C 2.018 176.574 174.600 -0.074 0.000 1.026 78 S CA 1.713 59.898 58.200 -0.024 0.000 0.981 78 S CB -0.206 62.976 63.200 -0.031 0.000 0.818 78 S HN 0.495 nan 8.310 nan 0.000 0.472 79 T N 0.781 115.262 114.554 -0.122 0.000 2.894 79 T HA 0.143 4.493 4.350 0.000 0.000 0.258 79 T C 0.972 175.367 174.700 -0.508 0.000 1.043 79 T CA 0.900 62.789 62.100 -0.351 0.000 1.141 79 T CB -0.194 68.374 68.868 -0.500 0.000 0.873 79 T HN 0.417 nan 8.240 nan 0.000 0.449 80 F N -0.190 119.747 119.950 -0.023 0.000 2.706 80 F HA 0.441 4.968 4.527 0.000 0.000 0.308 80 F C 1.993 177.787 175.800 -0.011 0.000 1.095 80 F CA 0.017 58.005 58.000 -0.020 0.000 1.244 80 F CB 0.290 39.271 39.000 -0.031 0.000 1.063 80 F HN 0.286 nan 8.300 nan 0.000 0.582 81 G N 1.050 109.932 108.800 0.137 0.000 2.363 81 G HA2 -0.314 3.646 3.960 0.000 0.000 0.238 81 G HA3 -0.314 3.646 3.960 0.000 0.000 0.238 81 G C 0.532 175.498 174.900 0.110 0.000 1.062 81 G CA 0.432 45.589 45.100 0.094 0.000 0.629 81 G HN 0.456 nan 8.290 nan 0.000 0.514 82 R N -1.301 119.279 120.500 0.134 0.000 2.728 82 R HA 0.497 4.837 4.340 0.000 0.000 0.274 82 R C -1.673 174.656 176.300 0.049 0.000 1.032 82 R CA -0.055 56.112 56.100 0.113 0.000 0.866 82 R CB 0.703 31.056 30.300 0.089 0.000 1.263 82 R HN 0.734 nan 8.270 nan 0.000 0.475 83 C N 2.749 122.061 119.300 0.021 0.000 2.301 83 C HA 0.510 4.970 4.460 0.000 0.000 0.323 83 C C 0.398 175.366 174.990 -0.036 0.000 1.265 83 C CA -0.453 58.466 59.018 -0.166 0.000 1.503 83 C CB 0.557 27.924 27.740 -0.622 0.000 2.195 83 C HN 0.892 nan 8.230 nan 0.000 0.477 84 D N 3.479 123.879 120.400 -0.000 0.000 2.301 84 D HA 0.160 4.800 4.640 0.000 0.000 0.206 84 D C 0.130 176.511 176.300 0.135 0.000 0.979 84 D CA 0.983 55.078 54.000 0.158 0.000 0.874 84 D CB 0.578 41.523 40.800 0.242 0.000 0.968 84 D HN 0.580 nan 8.370 nan 0.000 0.510 85 I N 1.620 122.206 120.570 0.027 0.000 2.447 85 I HA 0.220 4.390 4.170 0.000 0.000 0.287 85 I C -1.234 174.872 176.117 -0.018 0.000 1.023 85 I CA -0.943 60.361 61.300 0.008 0.000 1.083 85 I CB 2.708 40.719 38.000 0.017 0.000 1.245 85 I HN -0.203 nan 8.210 nan 0.000 0.434 86 L N 8.444 129.669 121.223 0.003 0.000 2.325 86 L HA 0.601 4.941 4.340 0.000 0.000 0.281 86 L C -0.995 175.921 176.870 0.077 0.000 1.004 86 L CA -0.402 54.455 54.840 0.028 0.000 0.823 86 L CB 1.665 43.771 42.059 0.079 0.000 1.236 86 L HN 0.326 nan 8.230 nan 0.000 0.415 87 V N 5.275 125.240 119.914 0.084 0.000 2.313 87 V HA 0.424 4.544 4.120 0.000 0.000 0.278 87 V C -0.111 176.013 176.094 0.051 0.000 1.017 87 V CA -0.685 61.659 62.300 0.074 0.000 0.823 87 V CB 1.004 32.857 31.823 0.051 0.000 1.010 87 V HN 0.699 nan 8.190 nan 0.000 0.443 88 N N 3.987 122.724 118.700 0.061 0.000 2.663 88 N HA 0.090 4.830 4.740 0.000 0.000 0.250 88 N C 0.816 176.337 175.510 0.018 0.000 1.129 88 N CA 0.113 53.193 53.050 0.050 0.000 0.995 88 N CB 0.712 39.248 38.487 0.081 0.000 1.324 88 N HN 0.757 nan 8.380 nan 0.000 0.512 89 N N 1.143 119.844 118.700 0.001 0.000 2.414 89 N HA 0.049 4.789 4.740 0.000 0.000 0.177 89 N C 0.231 175.740 175.510 -0.002 0.000 1.062 89 N CA -0.198 52.847 53.050 -0.008 0.000 0.890 89 N CB 0.321 38.793 38.487 -0.026 0.000 1.070 89 N HN 0.373 nan 8.380 nan 0.000 0.454 90 A N -0.181 122.633 122.820 -0.010 0.000 2.565 90 A HA 0.509 4.829 4.320 0.000 0.000 0.237 90 A C 0.580 178.169 177.584 0.008 0.000 1.053 90 A CA 0.729 52.761 52.037 -0.008 0.000 0.755 90 A CB -0.519 18.461 19.000 -0.033 0.000 0.980 90 A HN 0.468 nan 8.150 nan 0.000 0.506 91 G N 0.663 109.486 108.800 0.039 0.000 2.404 91 G HA2 0.522 4.482 3.960 0.000 0.000 0.298 91 G HA3 0.522 4.482 3.960 0.000 0.000 0.298 91 G C -0.804 174.171 174.900 0.125 0.000 1.577 91 G CA -0.211 44.933 45.100 0.074 0.000 0.847 91 G HN 1.556 nan 8.290 nan 0.000 0.598 92 I N -1.016 119.614 120.570 0.100 0.000 2.750 92 I HA 0.880 5.050 4.170 0.000 0.000 0.308 92 I C -0.459 175.705 176.117 0.078 0.000 1.016 92 I CA -1.562 59.729 61.300 -0.015 0.000 1.098 92 I CB 2.306 40.266 38.000 -0.067 0.000 1.279 92 I HN 0.701 nan 8.210 nan 0.000 0.454 93 Y N 1.532 121.759 120.300 -0.120 0.000 2.634 93 Y HA 0.563 5.114 4.550 0.000 0.000 0.300 93 Y C -2.883 172.955 175.900 -0.103 0.000 0.977 93 Y CA -2.144 55.716 58.100 -0.401 0.000 1.134 93 Y CB -0.842 37.026 38.460 -0.987 0.000 1.161 93 Y HN 0.380 nan 8.280 nan 0.000 0.623 94 P HA 0.123 nan 4.420 nan 0.000 0.275 94 P C -0.339 177.055 177.300 0.156 0.000 1.228 94 P CA -0.227 62.902 63.100 0.049 0.000 0.786 94 P CB 2.597 34.312 31.700 0.027 0.000 0.927 95 L N 4.123 125.342 121.223 -0.007 0.000 2.319 95 L HA 0.416 4.756 4.340 0.000 0.000 0.280 95 L C -0.532 176.260 176.870 -0.129 0.000 1.099 95 L CA -0.319 54.344 54.840 -0.295 0.000 0.828 95 L CB -0.191 41.724 42.059 -0.239 0.000 1.150 95 L HN 0.274 nan 8.230 nan 0.000 0.442 96 I N 6.315 126.836 120.570 -0.083 0.000 2.560 96 I HA 0.315 4.485 4.170 0.000 0.000 0.283 96 I C -2.382 173.721 176.117 -0.024 0.000 1.115 96 I CA -1.809 59.440 61.300 -0.085 0.000 1.066 96 I CB 1.825 39.665 38.000 -0.265 0.000 1.221 96 I HN 0.453 nan 8.210 nan 0.000 0.450 97 P HA 0.020 nan 4.420 nan 0.000 0.266 97 P C 0.581 177.933 177.300 0.087 0.000 1.195 97 P CA -0.042 63.086 63.100 0.046 0.000 0.768 97 P CB 0.589 32.301 31.700 0.021 0.000 0.838 98 F N 3.236 123.203 119.950 0.029 0.000 2.087 98 F HA -0.288 4.239 4.527 0.000 0.000 0.299 98 F C 1.623 177.427 175.800 0.006 0.000 1.100 98 F CA 2.021 60.042 58.000 0.035 0.000 1.226 98 F CB -0.500 38.526 39.000 0.044 0.000 0.983 98 F HN 0.293 nan 8.300 nan 0.000 0.479 99 D N -0.066 120.314 120.400 -0.034 0.000 2.190 99 D HA -0.222 4.418 4.640 0.000 0.000 0.200 99 D C 2.126 178.320 176.300 -0.178 0.000 0.992 99 D CA 1.556 55.479 54.000 -0.129 0.000 0.854 99 D CB -0.404 40.389 40.800 -0.013 0.000 0.936 99 D HN 0.564 nan 8.370 nan 0.000 0.462 100 E N -0.365 119.755 120.200 -0.133 0.000 2.400 100 E HA -0.047 4.303 4.350 0.000 0.000 0.195 100 E C 0.387 176.896 176.600 -0.152 0.000 1.012 100 E CA -0.341 55.987 56.400 -0.120 0.000 0.875 100 E CB 0.202 29.854 29.700 -0.079 0.000 0.859 100 E HN 0.032 nan 8.360 nan 0.000 0.498 101 L N 2.748 123.848 121.223 -0.204 0.000 2.500 101 L HA 0.074 4.414 4.340 0.000 0.000 0.272 101 L C 0.131 176.901 176.870 -0.167 0.000 1.149 101 L CA 0.439 55.168 54.840 -0.186 0.000 0.897 101 L CB 0.648 42.624 42.059 -0.137 0.000 1.178 101 L HN -0.006 nan 8.230 nan 0.000 0.473 102 T N 1.397 115.907 114.554 -0.074 0.000 2.927 102 T HA 0.228 4.578 4.350 0.000 0.000 0.281 102 T C 0.923 175.687 174.700 0.107 0.000 0.998 102 T CA -0.422 61.671 62.100 -0.011 0.000 1.019 102 T CB 0.623 69.492 68.868 0.003 0.000 1.061 102 T HN 0.445 nan 8.240 nan 0.000 0.518 103 F N 1.275 121.209 119.950 -0.026 0.000 2.216 103 F HA 0.029 4.557 4.527 0.000 0.000 0.300 103 F C 2.040 177.927 175.800 0.145 0.000 1.085 103 F CA 1.475 59.498 58.000 0.038 0.000 1.326 103 F CB -0.555 38.432 39.000 -0.021 0.000 1.027 103 F HN 0.681 nan 8.300 nan 0.000 0.497 104 E N 0.157 120.380 120.200 0.038 0.000 2.072 104 E HA -0.209 4.141 4.350 0.000 0.000 0.191 104 E C 2.206 178.784 176.600 -0.037 0.000 0.985 104 E CA 1.636 58.003 56.400 -0.055 0.000 0.801 104 E CB -0.421 29.283 29.700 0.007 0.000 0.750 104 E HN 0.553 nan 8.360 nan 0.000 0.452 105 Q N -0.548 119.262 119.800 0.017 0.000 2.119 105 Q HA -0.134 4.207 4.340 0.000 0.000 0.201 105 Q C 1.964 178.030 176.000 0.111 0.000 0.972 105 Q CA 1.065 56.882 55.803 0.024 0.000 0.847 105 Q CB -0.345 28.376 28.738 -0.029 0.000 0.903 105 Q HN 0.468 nan 8.270 nan 0.000 0.433 106 W N 2.219 123.497 121.300 -0.037 0.000 2.333 106 W HA -0.211 4.450 4.660 0.000 0.000 0.316 106 W C 1.297 177.869 176.519 0.089 0.000 1.215 106 W CA 1.254 58.654 57.345 0.092 0.000 1.278 106 W CB -0.056 29.459 29.460 0.092 0.000 1.154 106 W HN -0.006 nan 8.180 nan 0.000 0.486 107 K N 0.842 121.226 120.400 -0.026 0.000 2.026 107 K HA -0.214 4.106 4.320 0.000 0.000 0.208 107 K C 1.783 178.340 176.600 -0.072 0.000 1.048 107 K CA 1.853 58.027 56.287 -0.188 0.000 0.929 107 K CB -0.919 31.342 32.500 -0.399 0.000 0.713 107 K HN 0.037 nan 8.250 nan 0.000 0.439 108 K N 1.063 121.432 120.400 -0.051 0.000 2.063 108 K HA -0.099 4.222 4.320 0.000 0.000 0.208 108 K C 1.977 178.568 176.600 -0.015 0.000 1.048 108 K CA 1.960 58.230 56.287 -0.028 0.000 0.928 108 K CB -0.627 31.861 32.500 -0.019 0.000 0.713 108 K HN 0.111 nan 8.250 nan 0.000 0.442 109 T N 0.128 114.685 114.554 0.005 0.000 2.746 109 T HA -0.090 4.260 4.350 0.000 0.000 0.267 109 T C 1.561 176.162 174.700 -0.165 0.000 1.039 109 T CA 1.531 63.611 62.100 -0.033 0.000 1.142 109 T CB -0.392 68.499 68.868 0.039 0.000 0.866 109 T HN 0.124 nan 8.240 nan 0.000 0.444 110 F N 1.620 121.407 119.950 -0.271 0.000 2.186 110 F HA -0.002 4.525 4.527 0.000 0.000 0.299 110 F C 2.464 178.145 175.800 -0.199 0.000 1.090 110 F CA 0.947 58.773 58.000 -0.291 0.000 1.307 110 F CB -0.345 38.426 39.000 -0.382 0.000 1.019 110 F HN 0.235 nan 8.300 nan 0.000 0.489 111 E N 0.126 120.334 120.200 0.013 0.000 2.077 111 E HA -0.201 4.149 4.350 0.000 0.000 0.193 111 E C 2.265 178.839 176.600 -0.044 0.000 0.989 111 E CA 1.512 57.898 56.400 -0.022 0.000 0.800 111 E CB -0.231 29.453 29.700 -0.027 0.000 0.746 111 E HN 0.438 nan 8.360 nan 0.000 0.452 112 I N 1.197 121.735 120.570 -0.053 0.000 2.296 112 I HA -0.170 4.000 4.170 0.000 0.000 0.242 112 I C 1.732 177.803 176.117 -0.076 0.000 1.087 112 I CA 0.673 61.941 61.300 -0.054 0.000 1.393 112 I CB -0.124 37.852 38.000 -0.040 0.000 1.093 112 I HN 0.007 nan 8.210 nan 0.000 0.421 113 N N 0.064 118.695 118.700 -0.115 0.000 2.354 113 N HA -0.063 4.677 4.740 0.000 0.000 0.179 113 N C 1.484 176.872 175.510 -0.203 0.000 1.021 113 N CA 1.018 53.975 53.050 -0.155 0.000 0.887 113 N CB 0.156 38.512 38.487 -0.218 0.000 0.974 113 N HN 0.193 nan 8.380 nan 0.000 0.437 114 V N -0.338 119.448 119.914 -0.213 0.000 3.090 114 V HA 0.086 4.206 4.120 0.000 0.000 0.237 114 V C 1.164 177.138 176.094 -0.200 0.000 1.209 114 V CA 0.461 62.624 62.300 -0.229 0.000 1.209 114 V CB -0.093 31.605 31.823 -0.208 0.000 0.971 114 V HN -0.028 nan 8.190 nan 0.000 0.477 115 D N 1.580 121.912 120.400 -0.114 0.000 2.178 115 D HA -0.138 4.502 4.640 0.000 0.000 0.201 115 D C 2.403 178.695 176.300 -0.014 0.000 0.980 115 D CA 1.847 55.808 54.000 -0.066 0.000 0.842 115 D CB -0.211 40.567 40.800 -0.038 0.000 0.948 115 D HN 0.559 nan 8.370 nan 0.000 0.472 116 S N 0.043 115.718 115.700 -0.043 0.000 2.359 116 S HA -0.148 4.323 4.470 0.000 0.000 0.224 116 S C 2.314 176.908 174.600 -0.010 0.000 1.035 116 S CA 1.508 59.696 58.200 -0.020 0.000 1.018 116 S CB -1.156 62.021 63.200 -0.038 0.000 0.876 116 S HN 0.265 nan 8.310 nan 0.000 0.448 117 G N 0.633 109.389 108.800 -0.073 0.000 2.440 117 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 117 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 117 G C 1.208 176.092 174.900 -0.026 0.000 1.154 117 G CA 0.841 45.912 45.100 -0.048 0.000 0.767 117 G HN 0.535 nan 8.290 nan 0.000 0.552 118 F N 0.767 120.507 119.950 -0.350 0.000 2.084 118 F HA -0.006 4.521 4.527 0.000 0.000 0.296 118 F C 2.351 178.156 175.800 0.009 0.000 1.111 118 F CA 0.889 58.790 58.000 -0.165 0.000 1.224 118 F CB -0.202 38.660 39.000 -0.230 0.000 0.991 118 F HN 0.006 nan 8.300 nan 0.000 0.471 119 L N 0.147 121.425 121.223 0.091 0.000 2.012 119 L HA -0.267 4.073 4.340 0.000 0.000 0.210 119 L C 2.415 179.244 176.870 -0.069 0.000 1.073 119 L CA 1.700 56.542 54.840 0.004 0.000 0.748 119 L CB -1.348 40.759 42.059 0.079 0.000 0.891 119 L HN 0.258 nan 8.230 nan 0.000 0.431 120 M N -1.293 118.320 119.600 0.022 0.000 2.117 120 M HA -0.129 4.351 4.480 0.000 0.000 0.262 120 M C 2.413 178.771 176.300 0.097 0.000 1.065 120 M CA 1.751 57.120 55.300 0.115 0.000 1.114 120 M CB -1.287 31.457 32.600 0.241 0.000 1.361 120 M HN 0.286 nan 8.290 nan 0.000 0.408 121 A N 0.381 123.246 122.820 0.075 0.000 1.908 121 A HA -0.174 4.146 4.320 0.000 0.000 0.218 121 A C 2.207 179.736 177.584 -0.090 0.000 1.181 121 A CA 1.481 53.551 52.037 0.055 0.000 0.627 121 A CB -0.458 18.616 19.000 0.123 0.000 0.818 121 A HN 0.316 nan 8.150 nan 0.000 0.445 122 K N -0.064 120.180 120.400 -0.259 0.000 2.103 122 K HA -0.077 4.243 4.320 0.000 0.000 0.207 122 K C 2.180 178.649 176.600 -0.218 0.000 1.048 122 K CA 1.394 57.508 56.287 -0.288 0.000 0.930 122 K CB -0.749 31.512 32.500 -0.400 0.000 0.716 122 K HN 0.485 nan 8.250 nan 0.000 0.444 123 A N -0.059 122.586 122.820 -0.293 0.000 1.929 123 A HA -0.034 4.286 4.320 0.000 0.000 0.216 123 A C 1.593 178.849 177.584 -0.546 0.000 1.176 123 A CA 1.038 52.779 52.037 -0.493 0.000 0.628 123 A CB -0.285 18.252 19.000 -0.771 0.000 0.816 123 A HN 0.207 nan 8.150 nan 0.000 0.444 124 F N -1.853 118.102 119.950 0.008 0.000 2.720 124 F HA 0.184 4.711 4.527 0.000 0.000 0.301 124 F C 1.950 177.749 175.800 -0.002 0.000 1.103 124 F CA -0.227 57.781 58.000 0.013 0.000 1.291 124 F CB -0.090 38.932 39.000 0.037 0.000 1.086 124 F HN -0.028 nan 8.300 nan 0.000 0.592 125 V N 1.551 121.528 119.914 0.106 0.000 2.427 125 V HA -0.167 3.953 4.120 0.000 0.000 0.248 125 V C -0.373 175.743 176.094 0.036 0.000 1.051 125 V CA 1.898 64.227 62.300 0.048 0.000 1.048 125 V CB -1.329 30.489 31.823 -0.009 0.000 0.666 125 V HN 0.139 nan 8.190 nan 0.000 0.456 126 P HA -0.141 nan 4.420 nan 0.000 0.216 126 P C 1.691 179.018 177.300 0.044 0.000 1.153 126 P CA 1.876 64.988 63.100 0.019 0.000 0.858 126 P CB -0.280 31.421 31.700 0.000 0.000 0.789 127 G N -1.105 107.742 108.800 0.077 0.000 2.408 127 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 127 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 127 G C 1.427 176.382 174.900 0.091 0.000 1.150 127 G CA 0.749 45.905 45.100 0.093 0.000 0.776 127 G HN 0.203 nan 8.290 nan 0.000 0.542 128 M N 0.113 119.769 119.600 0.093 0.000 2.099 128 M HA 0.025 4.505 4.480 0.000 0.000 0.262 128 M C 2.487 178.827 176.300 0.065 0.000 1.067 128 M CA 1.589 56.941 55.300 0.086 0.000 1.124 128 M CB -0.279 32.347 32.600 0.043 0.000 1.353 128 M HN 0.155 nan 8.290 nan 0.000 0.410 129 K N 0.490 120.913 120.400 0.038 0.000 2.063 129 K HA -0.200 4.120 4.320 0.000 0.000 0.208 129 K C 2.120 178.743 176.600 0.038 0.000 1.048 129 K CA 1.575 57.877 56.287 0.025 0.000 0.928 129 K CB -0.017 32.490 32.500 0.011 0.000 0.713 129 K HN 0.084 nan 8.250 nan 0.000 0.442 130 R N 0.396 120.921 120.500 0.043 0.000 2.096 130 R HA -0.099 4.241 4.340 0.000 0.000 0.235 130 R C 1.683 178.014 176.300 0.051 0.000 1.127 130 R CA 1.774 57.898 56.100 0.041 0.000 0.968 130 R CB -0.153 30.171 30.300 0.040 0.000 0.861 130 R HN 0.193 nan 8.270 nan 0.000 0.440 131 N N -0.785 117.957 118.700 0.071 0.000 2.398 131 N HA 0.033 4.773 4.740 0.000 0.000 0.188 131 N C 0.253 175.831 175.510 0.114 0.000 1.122 131 N CA 0.865 53.966 53.050 0.084 0.000 0.866 131 N CB 0.653 39.200 38.487 0.099 0.000 0.970 131 N HN 0.327 nan 8.380 nan 0.000 0.462 132 G N -0.667 108.196 108.800 0.104 0.000 2.168 132 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 132 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 132 G C -0.406 174.615 174.900 0.202 0.000 0.997 132 G CA 0.655 45.823 45.100 0.114 0.000 0.708 132 G HN 0.430 nan 8.290 nan 0.000 0.520 133 W N -0.992 120.299 121.300 -0.015 0.000 3.479 133 W HA 0.546 5.206 4.660 0.000 0.000 0.304 133 W C -0.021 176.481 176.519 -0.029 0.000 1.243 133 W CA 0.251 57.581 57.345 -0.025 0.000 1.202 133 W CB 1.375 30.816 29.460 -0.031 0.000 1.346 133 W HN 0.822 nan 8.180 nan 0.000 0.539 134 G N 3.721 112.125 108.800 -0.660 0.000 2.632 134 G HA2 0.686 4.646 3.960 0.000 0.000 0.292 134 G HA3 0.686 4.646 3.960 0.000 0.000 0.292 134 G C -2.143 172.246 174.900 -0.852 0.000 1.465 134 G CA -1.097 43.676 45.100 -0.546 0.000 0.824 134 G HN 0.269 nan 8.290 nan 0.000 0.509 135 R N 0.239 120.420 120.500 -0.532 0.000 2.533 135 R HA 0.490 4.831 4.340 0.000 0.000 0.288 135 R C -1.310 174.884 176.300 -0.178 0.000 1.039 135 R CA -0.622 55.236 56.100 -0.403 0.000 0.909 135 R CB 1.939 32.004 30.300 -0.392 0.000 1.195 135 R HN 0.519 nan 8.270 nan 0.000 0.438 136 I N 4.677 125.164 120.570 -0.138 0.000 2.466 136 I HA 0.482 4.653 4.170 0.000 0.000 0.289 136 I C -0.205 175.893 176.117 -0.032 0.000 1.026 136 I CA -0.699 60.570 61.300 -0.053 0.000 1.078 136 I CB 2.028 39.996 38.000 -0.053 0.000 1.249 136 I HN 0.388 nan 8.210 nan 0.000 0.429 137 I N 6.158 126.742 120.570 0.023 0.000 2.410 137 I HA 0.334 4.505 4.170 0.000 0.000 0.286 137 I C -0.646 175.501 176.117 0.050 0.000 1.009 137 I CA -0.631 60.691 61.300 0.037 0.000 1.111 137 I CB 1.471 39.517 38.000 0.077 0.000 1.262 137 I HN 0.489 nan 8.210 nan 0.000 0.443 138 N N 6.987 125.714 118.700 0.045 0.000 2.421 138 N HA 0.385 5.126 4.740 0.000 0.000 0.285 138 N C -0.856 174.665 175.510 0.019 0.000 1.027 138 N CA -0.625 52.456 53.050 0.053 0.000 0.918 138 N CB 2.512 41.054 38.487 0.092 0.000 1.152 138 N HN 0.347 nan 8.380 nan 0.000 0.485 139 L N 1.733 122.958 121.223 0.003 0.000 2.281 139 L HA 0.255 4.595 4.340 0.000 0.000 0.285 139 L C 1.265 178.102 176.870 -0.055 0.000 1.074 139 L CA 0.428 55.258 54.840 -0.016 0.000 0.817 139 L CB 0.721 42.771 42.059 -0.015 0.000 1.168 139 L HN 0.591 nan 8.230 nan 0.000 0.434 140 T N 2.108 116.619 114.554 -0.071 0.000 2.675 140 T HA 0.532 4.883 4.350 0.000 0.000 0.241 140 T C -0.486 174.138 174.700 -0.126 0.000 0.949 140 T CA -0.287 61.722 62.100 -0.152 0.000 1.077 140 T CB 1.651 70.395 68.868 -0.205 0.000 1.797 140 T HN 0.543 nan 8.240 nan 0.000 0.551 141 S N -0.644 114.960 115.700 -0.159 0.000 2.535 141 S HA 0.397 4.867 4.470 0.000 0.000 0.272 141 S C 0.886 175.484 174.600 -0.002 0.000 1.149 141 S CA 0.210 58.364 58.200 -0.077 0.000 0.888 141 S CB 1.156 64.294 63.200 -0.104 0.000 1.110 141 S HN 0.945 nan 8.310 nan 0.000 0.463 142 T N 0.459 115.081 114.554 0.114 0.000 3.007 142 T HA -0.090 4.260 4.350 0.000 0.000 0.270 142 T C 1.872 176.689 174.700 0.195 0.000 1.107 142 T CA 1.768 64.041 62.100 0.290 0.000 1.118 142 T CB -1.184 67.814 68.868 0.217 0.000 0.889 142 T HN 0.869 nan 8.240 nan 0.000 0.506 143 T N -1.210 113.374 114.554 0.050 0.000 2.977 143 T HA -0.181 4.170 4.350 0.000 0.000 0.271 143 T C 1.580 176.262 174.700 -0.030 0.000 1.105 143 T CA 0.830 62.935 62.100 0.008 0.000 1.116 143 T CB -0.957 67.888 68.868 -0.038 0.000 0.878 143 T HN 0.466 nan 8.240 nan 0.000 0.509 144 Y N 0.825 120.951 120.300 -0.290 0.000 2.256 144 Y HA -0.037 4.514 4.550 0.000 0.000 0.288 144 Y C 1.402 176.986 175.900 -0.527 0.000 1.155 144 Y CA 0.432 58.205 58.100 -0.544 0.000 1.203 144 Y CB -0.414 37.467 38.460 -0.966 0.000 0.980 144 Y HN 0.346 nan 8.280 nan 0.000 0.530 145 W N 0.444 121.620 121.300 -0.206 0.000 3.123 145 W HA 0.335 4.995 4.660 0.000 0.000 0.383 145 W C -0.765 175.677 176.519 -0.128 0.000 1.102 145 W CA -0.269 56.925 57.345 -0.251 0.000 1.865 145 W CB -0.121 29.235 29.460 -0.174 0.000 1.111 145 W HN -0.112 nan 8.180 nan 0.000 0.621 146 L N 1.279 122.546 121.223 0.072 0.000 2.330 146 L HA 0.423 4.763 4.340 0.000 0.000 0.271 146 L C 0.609 177.503 176.870 0.040 0.000 1.013 146 L CA -0.861 54.019 54.840 0.066 0.000 0.816 146 L CB 1.702 43.804 42.059 0.071 0.000 1.287 146 L HN -0.433 nan 8.230 nan 0.000 0.435 147 K N 4.326 124.753 120.400 0.046 0.000 2.273 147 K HA 0.458 4.778 4.320 0.000 0.000 0.287 147 K C -1.356 175.287 176.600 0.071 0.000 1.089 147 K CA 0.012 56.328 56.287 0.048 0.000 0.909 147 K CB 0.470 32.994 32.500 0.040 0.000 1.123 147 K HN 0.636 nan 8.250 nan 0.000 0.473 148 I N 2.935 123.565 120.570 0.101 0.000 2.680 148 I HA 0.201 4.371 4.170 0.000 0.000 0.291 148 I C -0.741 175.500 176.117 0.206 0.000 1.244 148 I CA -0.489 60.904 61.300 0.155 0.000 1.042 148 I CB 1.804 39.907 38.000 0.172 0.000 1.277 148 I HN 0.608 nan 8.210 nan 0.000 0.423 149 E N 5.371 125.680 120.200 0.182 0.000 2.342 149 E HA 0.576 4.927 4.350 0.000 0.000 0.257 149 E C 0.612 177.287 176.600 0.124 0.000 1.150 149 E CA 0.253 56.742 56.400 0.149 0.000 0.926 149 E CB 0.976 30.733 29.700 0.095 0.000 1.074 149 E HN 0.861 nan 8.360 nan 0.000 0.449 150 A N 0.948 123.814 122.820 0.078 0.000 2.887 150 A HA -0.240 4.080 4.320 0.000 0.000 0.257 150 A C -0.201 177.285 177.584 -0.163 0.000 1.372 150 A CA 1.333 53.347 52.037 -0.039 0.000 0.879 150 A CB -2.383 16.510 19.000 -0.177 0.000 1.082 150 A HN 0.613 nan 8.150 nan 0.000 0.703 151 Y N -1.284 119.164 120.300 0.247 0.000 2.685 151 Y HA 0.221 4.771 4.550 0.000 0.000 0.257 151 Y C 1.771 177.776 175.900 0.175 0.000 1.053 151 Y CA 0.426 58.625 58.100 0.165 0.000 1.106 151 Y CB 0.442 38.992 38.460 0.149 0.000 1.193 151 Y HN 0.293 nan 8.280 nan 0.000 0.602 152 T N -1.127 113.707 114.554 0.467 0.000 2.821 152 T HA -0.204 4.147 4.350 0.000 0.000 0.267 152 T C 1.669 176.690 174.700 0.535 0.000 1.046 152 T CA 2.373 64.747 62.100 0.457 0.000 1.139 152 T CB -0.192 68.970 68.868 0.491 0.000 0.871 152 T HN 0.724 nan 8.240 nan 0.000 0.454 153 H N -1.010 118.342 119.070 0.469 0.000 2.326 153 H HA -0.009 4.548 4.556 0.000 0.000 0.301 153 H C 2.276 177.638 175.328 0.057 0.000 1.081 153 H CA 1.217 57.464 56.048 0.332 0.000 1.334 153 H CB -0.760 29.210 29.762 0.347 0.000 1.385 153 H HN 0.428 nan 8.280 nan 0.000 0.504 154 Y N 1.627 121.570 120.300 -0.596 0.000 2.114 154 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 154 Y C 2.323 178.075 175.900 -0.247 0.000 1.143 154 Y CA 1.700 59.564 58.100 -0.393 0.000 1.135 154 Y CB -0.104 38.203 38.460 -0.254 0.000 0.980 154 Y HN 0.134 nan 8.280 nan 0.000 0.499 155 I N -0.532 119.906 120.570 -0.219 0.000 2.454 155 I HA -0.297 3.873 4.170 0.000 0.000 0.254 155 I C 2.310 178.291 176.117 -0.227 0.000 1.156 155 I CA 1.221 62.367 61.300 -0.258 0.000 1.433 155 I CB -0.380 37.608 38.000 -0.020 0.000 1.082 155 I HN 0.203 nan 8.210 nan 0.000 0.432 156 S N 0.220 115.827 115.700 -0.154 0.000 2.383 156 S HA -0.157 4.313 4.470 0.000 0.000 0.227 156 S C 2.161 176.528 174.600 -0.388 0.000 1.026 156 S CA 1.955 60.090 58.200 -0.110 0.000 0.981 156 S CB -0.351 62.914 63.200 0.107 0.000 0.818 156 S HN 0.639 nan 8.310 nan 0.000 0.472 157 T N 0.434 114.561 114.554 -0.712 0.000 2.857 157 T HA 0.061 4.411 4.350 0.000 0.000 0.266 157 T C 1.693 176.047 174.700 -0.577 0.000 1.048 157 T CA 0.640 62.237 62.100 -0.839 0.000 1.139 157 T CB -0.188 68.130 68.868 -0.916 0.000 0.874 157 T HN 0.083 nan 8.240 nan 0.000 0.455 158 K N 1.829 121.850 120.400 -0.631 0.000 2.097 158 K HA 0.172 4.492 4.320 0.000 0.000 0.206 158 K C 2.650 178.907 176.600 -0.573 0.000 1.049 158 K CA 1.365 57.295 56.287 -0.594 0.000 0.933 158 K CB -0.950 31.123 32.500 -0.710 0.000 0.717 158 K HN 0.546 nan 8.250 nan 0.000 0.442 159 A N 1.405 123.892 122.820 -0.555 0.000 1.898 159 A HA -0.017 4.303 4.320 0.000 0.000 0.216 159 A C 2.436 179.780 177.584 -0.401 0.000 1.181 159 A CA 1.820 53.461 52.037 -0.661 0.000 0.620 159 A CB -0.585 18.223 19.000 -0.321 0.000 0.819 159 A HN 0.273 nan 8.150 nan 0.000 0.442 160 A N 0.548 123.208 122.820 -0.268 0.000 1.940 160 A HA -0.231 4.089 4.320 0.000 0.000 0.219 160 A C 1.884 179.397 177.584 -0.117 0.000 1.176 160 A CA 1.872 53.825 52.037 -0.140 0.000 0.631 160 A CB -0.709 18.224 19.000 -0.111 0.000 0.814 160 A HN 0.550 nan 8.150 nan 0.000 0.446 161 N N 0.194 118.777 118.700 -0.195 0.000 2.149 161 N HA -0.135 4.605 4.740 0.000 0.000 0.188 161 N C 1.598 177.083 175.510 -0.041 0.000 1.019 161 N CA 1.679 54.672 53.050 -0.095 0.000 0.857 161 N CB -0.464 37.924 38.487 -0.166 0.000 0.997 161 N HN 0.615 nan 8.380 nan 0.000 0.426 162 I N 0.298 120.756 120.570 -0.187 0.000 2.286 162 I HA -0.105 4.065 4.170 0.000 0.000 0.245 162 I C 2.426 178.498 176.117 -0.075 0.000 1.104 162 I CA 0.990 62.189 61.300 -0.168 0.000 1.397 162 I CB -0.574 37.214 38.000 -0.354 0.000 1.072 162 I HN 0.118 nan 8.210 nan 0.000 0.417 163 G N 0.862 109.622 108.800 -0.066 0.000 2.421 163 G HA2 -0.318 3.643 3.960 0.000 0.000 0.216 163 G HA3 -0.318 3.643 3.960 0.000 0.000 0.216 163 G C 1.603 176.548 174.900 0.075 0.000 1.171 163 G CA 0.489 45.593 45.100 0.005 0.000 0.775 163 G HN 0.297 nan 8.290 nan 0.000 0.543 164 F N 2.262 122.182 119.950 -0.050 0.000 2.126 164 F HA -0.096 4.431 4.527 0.000 0.000 0.299 164 F C 2.824 178.613 175.800 -0.018 0.000 1.096 164 F CA 2.040 60.031 58.000 -0.014 0.000 1.255 164 F CB -0.678 38.318 39.000 -0.008 0.000 0.997 164 F HN 0.116 nan 8.300 nan 0.000 0.479 165 T N 0.888 115.412 114.554 -0.049 0.000 2.652 165 T HA -0.198 4.152 4.350 0.000 0.000 0.267 165 T C 2.087 176.697 174.700 -0.151 0.000 1.039 165 T CA 1.878 63.891 62.100 -0.145 0.000 1.153 165 T CB -0.265 68.574 68.868 -0.049 0.000 0.863 165 T HN 0.255 nan 8.240 nan 0.000 0.428 166 R N 0.948 121.399 120.500 -0.082 0.000 2.073 166 R HA 0.017 4.358 4.340 0.000 0.000 0.234 166 R C 2.826 179.077 176.300 -0.082 0.000 1.134 166 R CA 1.389 57.451 56.100 -0.063 0.000 0.952 166 R CB -0.517 29.770 30.300 -0.021 0.000 0.850 166 R HN 0.364 nan 8.270 nan 0.000 0.433 167 A N 1.090 123.863 122.820 -0.078 0.000 1.898 167 A HA -0.123 4.197 4.320 0.000 0.000 0.216 167 A C 2.090 179.598 177.584 -0.127 0.000 1.181 167 A CA 0.924 52.920 52.037 -0.068 0.000 0.620 167 A CB -0.428 18.565 19.000 -0.012 0.000 0.819 167 A HN 0.209 nan 8.150 nan 0.000 0.442 168 L N -0.218 120.851 121.223 -0.256 0.000 2.093 168 L HA -0.026 4.314 4.340 0.000 0.000 0.208 168 L C 2.680 179.417 176.870 -0.222 0.000 1.085 168 L CA 1.873 56.525 54.840 -0.313 0.000 0.755 168 L CB -0.681 40.987 42.059 -0.651 0.000 0.904 168 L HN 0.356 nan 8.230 nan 0.000 0.435 169 A N -1.527 121.170 122.820 -0.205 0.000 1.908 169 A HA -0.225 4.095 4.320 0.000 0.000 0.218 169 A C 2.409 179.919 177.584 -0.123 0.000 1.181 169 A CA 2.160 54.101 52.037 -0.159 0.000 0.627 169 A CB -0.897 18.019 19.000 -0.140 0.000 0.818 169 A HN 0.520 nan 8.150 nan 0.000 0.445 170 S N -0.102 115.537 115.700 -0.102 0.000 2.368 170 S HA -0.118 4.353 4.470 0.000 0.000 0.224 170 S C 1.585 176.146 174.600 -0.065 0.000 1.029 170 S CA 1.253 59.409 58.200 -0.074 0.000 0.988 170 S CB -0.370 62.798 63.200 -0.054 0.000 0.838 170 S HN 0.596 nan 8.310 nan 0.000 0.462 171 D N 1.402 121.760 120.400 -0.070 0.000 2.144 171 D HA 0.013 4.653 4.640 0.000 0.000 0.200 171 D C 1.438 177.702 176.300 -0.059 0.000 0.978 171 D CA 0.860 54.827 54.000 -0.054 0.000 0.833 171 D CB -0.095 40.676 40.800 -0.049 0.000 0.961 171 D HN 0.349 nan 8.370 nan 0.000 0.470 172 L N -0.587 120.586 121.223 -0.084 0.000 2.640 172 L HA 0.296 4.637 4.340 0.000 0.000 0.230 172 L C 2.220 179.039 176.870 -0.085 0.000 1.123 172 L CA 0.048 54.838 54.840 -0.084 0.000 0.900 172 L CB 0.104 42.099 42.059 -0.107 0.000 1.146 172 L HN -0.058 nan 8.230 nan 0.000 0.484 173 G N 1.111 109.860 108.800 -0.084 0.000 2.475 173 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 173 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 173 G C 1.590 176.459 174.900 -0.051 0.000 1.125 173 G CA 0.623 45.675 45.100 -0.080 0.000 0.755 173 G HN 0.356 nan 8.290 nan 0.000 0.565 174 K N 0.244 120.623 120.400 -0.036 0.000 2.426 174 K HA 0.070 4.390 4.320 0.000 0.000 0.193 174 K C 0.780 177.371 176.600 -0.014 0.000 1.028 174 K CA 0.466 56.743 56.287 -0.016 0.000 1.047 174 K CB 0.387 32.882 32.500 -0.009 0.000 0.821 174 K HN 0.164 nan 8.250 nan 0.000 0.513 175 D N 0.274 120.657 120.400 -0.029 0.000 2.328 175 D HA 0.051 4.691 4.640 0.000 0.000 0.221 175 D C 0.948 177.231 176.300 -0.028 0.000 1.072 175 D CA 0.390 54.376 54.000 -0.022 0.000 0.850 175 D CB 0.782 41.565 40.800 -0.029 0.000 0.922 175 D HN 0.327 nan 8.370 nan 0.000 0.516 176 G N 1.374 110.148 108.800 -0.044 0.000 2.143 176 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 176 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 176 G C 0.225 174.999 174.900 -0.210 0.000 0.991 176 G CA -0.154 44.907 45.100 -0.065 0.000 0.689 176 G HN 0.376 nan 8.290 nan 0.000 0.522 177 I N 1.680 122.129 120.570 -0.201 0.000 2.404 177 I HA 0.518 4.688 4.170 0.000 0.000 0.293 177 I C 0.742 176.706 176.117 -0.256 0.000 0.992 177 I CA -0.374 60.757 61.300 -0.283 0.000 1.149 177 I CB 1.993 39.875 38.000 -0.196 0.000 1.315 177 I HN 0.231 nan 8.210 nan 0.000 0.446 178 T N 2.999 117.365 114.554 -0.313 0.000 2.895 178 T HA 0.744 5.095 4.350 0.000 0.000 0.283 178 T C -0.544 174.026 174.700 -0.215 0.000 1.014 178 T CA -0.716 61.239 62.100 -0.242 0.000 1.037 178 T CB 1.873 70.596 68.868 -0.243 0.000 1.006 178 T HN 0.234 nan 8.240 nan 0.000 0.468 179 V N 3.654 123.461 119.914 -0.177 0.000 2.482 179 V HA 0.543 4.663 4.120 0.000 0.000 0.295 179 V C -0.639 175.383 176.094 -0.119 0.000 1.026 179 V CA -0.886 61.320 62.300 -0.158 0.000 0.856 179 V CB 1.192 32.895 31.823 -0.200 0.000 1.001 179 V HN 0.953 nan 8.190 nan 0.000 0.424 180 N N 2.201 120.851 118.700 -0.083 0.000 2.509 180 N HA 0.881 5.622 4.740 0.000 0.000 0.280 180 N C -0.730 174.776 175.510 -0.006 0.000 1.306 180 N CA -0.461 52.565 53.050 -0.040 0.000 0.782 180 N CB 2.804 41.271 38.487 -0.034 0.000 1.493 180 N HN 0.745 nan 8.380 nan 0.000 0.498 181 A N 0.489 123.321 122.820 0.021 0.000 2.454 181 A HA 0.782 5.102 4.320 0.000 0.000 0.302 181 A C -0.957 176.662 177.584 0.059 0.000 1.079 181 A CA -0.551 51.505 52.037 0.031 0.000 0.731 181 A CB 1.057 20.066 19.000 0.014 0.000 1.299 181 A HN 0.566 nan 8.150 nan 0.000 0.413 182 I N 1.124 121.725 120.570 0.051 0.000 2.433 182 I HA 0.553 4.723 4.170 0.000 0.000 0.292 182 I C 0.269 176.417 176.117 0.052 0.000 1.001 182 I CA -0.539 60.800 61.300 0.065 0.000 1.119 182 I CB 2.141 40.175 38.000 0.058 0.000 1.289 182 I HN 0.713 nan 8.210 nan 0.000 0.438 183 A N 8.281 131.151 122.820 0.082 0.000 2.394 183 A HA 0.738 5.058 4.320 0.000 0.000 0.333 183 A C -2.710 174.916 177.584 0.070 0.000 1.397 183 A CA -1.486 50.605 52.037 0.090 0.000 0.884 183 A CB 0.080 19.208 19.000 0.214 0.000 1.147 183 A HN 0.302 nan 8.150 nan 0.000 0.505 184 P HA 0.354 nan 4.420 nan 0.000 0.281 184 P C 0.272 177.571 177.300 -0.001 0.000 1.264 184 P CA -0.400 62.704 63.100 0.006 0.000 0.824 184 P CB 1.300 32.986 31.700 -0.022 0.000 1.092 185 S N 1.039 116.733 115.700 -0.011 0.000 2.614 185 S HA 0.337 4.807 4.470 0.000 0.000 0.265 185 S C -0.038 174.515 174.600 -0.078 0.000 1.303 185 S CA -0.552 57.636 58.200 -0.021 0.000 1.000 185 S CB -0.002 63.191 63.200 -0.013 0.000 0.935 185 S HN 0.349 nan 8.310 nan 0.000 0.551 186 L N 2.188 123.347 121.223 -0.107 0.000 2.319 186 L HA 0.645 4.985 4.340 0.000 0.000 0.280 186 L C -0.543 176.231 176.870 -0.159 0.000 1.099 186 L CA 0.224 54.940 54.840 -0.206 0.000 0.828 186 L CB 0.616 42.514 42.059 -0.267 0.000 1.150 186 L HN 0.706 nan 8.230 nan 0.000 0.442 208 L N 0.621 121.848 121.223 0.006 0.000 2.418 208 L HA 0.504 4.844 4.340 0.000 0.000 0.218 208 L C 1.262 178.134 176.870 0.002 0.000 1.125 208 L CA 1.559 56.403 54.840 0.006 0.000 0.835 208 L CB -1.263 40.803 42.059 0.011 0.000 0.953 208 L HN 0.804 nan 8.230 nan 0.000 0.454 209 Q N -1.509 118.291 119.800 0.001 0.000 2.221 209 Q HA 0.644 4.984 4.340 0.000 0.000 0.242 209 Q C 1.449 177.445 176.000 -0.005 0.000 0.940 209 Q CA 0.142 55.943 55.803 -0.003 0.000 0.896 209 Q CB 1.608 30.345 28.738 -0.002 0.000 1.226 209 Q HN 0.408 nan 8.270 nan 0.000 0.463 210 A N 2.096 124.910 122.820 -0.009 0.000 1.935 210 A HA 0.085 4.405 4.320 0.000 0.000 0.214 210 A C 0.794 178.373 177.584 -0.009 0.000 1.178 210 A CA 0.616 52.647 52.037 -0.011 0.000 0.640 210 A CB 0.141 19.132 19.000 -0.015 0.000 0.825 210 A HN 0.666 nan 8.150 nan 0.000 0.447 211 I N 2.081 122.646 120.570 -0.009 0.000 2.291 211 I HA 0.190 4.361 4.170 0.000 0.000 0.290 211 I C -2.112 174.002 176.117 -0.005 0.000 1.050 211 I CA -2.004 59.291 61.300 -0.008 0.000 1.245 211 I CB 1.488 39.483 38.000 -0.008 0.000 1.405 211 I HN 0.109 nan 8.210 nan 0.000 0.478 212 P HA 0.083 nan 4.420 nan 0.000 0.235 212 P C -0.748 176.551 177.300 -0.002 0.000 1.765 212 P CA 0.010 63.109 63.100 -0.002 0.000 1.034 212 P CB -0.312 31.387 31.700 -0.002 0.000 1.984 213 R N 0.518 121.017 120.500 -0.002 0.000 2.664 213 R HA 0.455 4.795 4.340 0.000 0.000 0.266 213 R C -1.211 175.088 176.300 -0.002 0.000 1.046 213 R CA -1.086 55.013 56.100 -0.002 0.000 0.885 213 R CB 0.511 30.810 30.300 -0.002 0.000 1.254 213 R HN -0.074 nan 8.270 nan 0.000 0.465 214 L N 2.264 123.486 121.223 -0.002 0.000 2.439 214 L HA 0.165 4.505 4.340 0.000 0.000 0.269 214 L C 0.592 177.459 176.870 -0.005 0.000 1.179 214 L CA -0.186 54.652 54.840 -0.003 0.000 0.828 214 L CB 0.977 43.035 42.059 -0.002 0.000 1.106 214 L HN 0.665 nan 8.230 nan 0.000 0.467 215 Q N 2.744 122.540 119.800 -0.008 0.000 2.352 215 Q HA 0.412 4.752 4.340 0.000 0.000 0.260 215 Q C -1.012 174.981 176.000 -0.011 0.000 0.976 215 Q CA -0.554 55.243 55.803 -0.010 0.000 0.881 215 Q CB 1.437 30.166 28.738 -0.014 0.000 1.235 215 Q HN 0.506 nan 8.270 nan 0.000 0.419 216 V N 1.119 121.028 119.914 -0.009 0.000 2.914 216 V HA 0.434 4.554 4.120 0.000 0.000 0.314 216 V C -2.377 173.710 176.094 -0.012 0.000 1.084 216 V CA -2.095 60.200 62.300 -0.009 0.000 0.963 216 V CB 1.394 33.214 31.823 -0.006 0.000 1.025 216 V HN 0.696 nan 8.190 nan 0.000 0.432 217 P HA -0.160 nan 4.420 nan 0.000 0.218 217 P C 1.670 178.960 177.300 -0.017 0.000 1.154 217 P CA 1.651 64.740 63.100 -0.019 0.000 0.872 217 P CB 0.059 31.747 31.700 -0.020 0.000 0.790 218 L N -0.938 120.279 121.223 -0.010 0.000 2.265 218 L HA -0.155 4.186 4.340 0.000 0.000 0.215 218 L C 1.726 178.597 176.870 0.001 0.000 1.117 218 L CA 1.159 55.996 54.840 -0.005 0.000 0.782 218 L CB -0.795 41.264 42.059 -0.000 0.000 0.914 218 L HN 0.017 nan 8.230 nan 0.000 0.441 219 D N -0.084 120.316 120.400 -0.001 0.000 2.264 219 D HA -0.106 4.534 4.640 0.000 0.000 0.208 219 D C 2.030 178.336 176.300 0.009 0.000 0.966 219 D CA 0.916 54.918 54.000 0.003 0.000 0.864 219 D CB 0.288 41.088 40.800 -0.001 0.000 0.933 219 D HN 0.257 nan 8.370 nan 0.000 0.499 220 L N 0.712 121.938 121.223 0.005 0.000 2.513 220 L HA 0.018 4.358 4.340 0.000 0.000 0.222 220 L C 2.500 179.384 176.870 0.022 0.000 1.096 220 L CA 0.754 55.602 54.840 0.013 0.000 0.857 220 L CB -1.177 40.880 42.059 -0.004 0.000 1.026 220 L HN 0.079 nan 8.230 nan 0.000 0.469 221 T N -2.733 111.828 114.554 0.013 0.000 2.788 221 T HA -0.099 4.252 4.350 0.000 0.000 0.268 221 T C 2.007 176.764 174.700 0.095 0.000 1.044 221 T CA 1.178 63.292 62.100 0.024 0.000 1.139 221 T CB -0.620 68.253 68.868 0.008 0.000 0.867 221 T HN 0.280 nan 8.240 nan 0.000 0.454 222 G N 1.465 110.315 108.800 0.084 0.000 2.421 222 G HA2 0.024 3.984 3.960 0.000 0.000 0.216 222 G HA3 0.024 3.984 3.960 0.000 0.000 0.216 222 G C 1.950 176.950 174.900 0.167 0.000 1.171 222 G CA 0.935 46.100 45.100 0.107 0.000 0.775 222 G HN 0.747 nan 8.290 nan 0.000 0.543 223 A N 1.172 124.081 122.820 0.148 0.000 1.902 223 A HA 0.238 4.558 4.320 0.000 0.000 0.217 223 A C 2.833 180.580 177.584 0.273 0.000 1.181 223 A CA 2.383 54.551 52.037 0.219 0.000 0.623 223 A CB -0.845 18.246 19.000 0.151 0.000 0.818 223 A HN 0.824 nan 8.150 nan 0.000 0.443 224 A N -0.173 122.778 122.820 0.217 0.000 1.877 224 A HA 0.151 4.471 4.320 0.000 0.000 0.216 224 A C 2.511 180.360 177.584 0.442 0.000 1.186 224 A CA 2.165 54.368 52.037 0.276 0.000 0.620 224 A CB -1.032 18.056 19.000 0.146 0.000 0.822 224 A HN 1.086 nan 8.150 nan 0.000 0.443 225 A N -1.191 121.903 122.820 0.457 0.000 1.930 225 A HA 0.012 4.332 4.320 0.000 0.000 0.217 225 A C 2.012 179.725 177.584 0.215 0.000 1.175 225 A CA 1.590 53.846 52.037 0.364 0.000 0.627 225 A CB -0.678 18.503 19.000 0.303 0.000 0.815 225 A HN 0.724 nan 8.150 nan 0.000 0.443 226 F N 0.875 120.889 119.950 0.108 0.000 2.051 226 F HA -0.132 4.395 4.527 0.000 0.000 0.296 226 F C 1.834 177.672 175.800 0.064 0.000 1.122 226 F CA 1.760 59.802 58.000 0.071 0.000 1.201 226 F CB -0.587 38.450 39.000 0.062 0.000 0.978 226 F HN 0.128 nan 8.300 nan 0.000 0.472 227 L N 0.155 121.256 121.223 -0.202 0.000 2.191 227 L HA -0.162 4.179 4.340 0.000 0.000 0.212 227 L C 2.553 179.296 176.870 -0.211 0.000 1.103 227 L CA 1.092 55.740 54.840 -0.321 0.000 0.769 227 L CB -1.136 40.877 42.059 -0.077 0.000 0.908 227 L HN 0.316 nan 8.230 nan 0.000 0.438 228 A N -0.698 122.062 122.820 -0.101 0.000 2.208 228 A HA 0.048 4.368 4.320 0.000 0.000 0.209 228 A C 1.383 178.953 177.584 -0.024 0.000 1.161 228 A CA 0.624 52.590 52.037 -0.118 0.000 0.782 228 A CB -0.233 18.576 19.000 -0.318 0.000 0.816 228 A HN 0.456 nan 8.150 nan 0.000 0.477 229 S N -1.141 114.532 115.700 -0.045 0.000 2.758 229 S HA 0.359 4.829 4.470 0.000 0.000 0.292 229 S C 0.124 174.767 174.600 0.073 0.000 1.131 229 S CA -0.266 57.958 58.200 0.040 0.000 0.997 229 S CB 0.735 63.947 63.200 0.021 0.000 1.111 229 S HN 0.134 nan 8.310 nan 0.000 0.552 230 D N 0.447 120.908 120.400 0.102 0.000 2.348 230 D HA 0.011 4.651 4.640 0.000 0.000 0.216 230 D C 0.693 177.029 176.300 0.061 0.000 0.970 230 D CA 0.662 54.730 54.000 0.113 0.000 0.889 230 D CB -0.334 40.514 40.800 0.081 0.000 0.912 230 D HN 0.512 nan 8.370 nan 0.000 0.524 231 D N 0.092 120.520 120.400 0.047 0.000 2.350 231 D HA -0.020 4.620 4.640 0.000 0.000 0.216 231 D C 1.023 177.331 176.300 0.012 0.000 0.968 231 D CA 0.445 54.512 54.000 0.112 0.000 0.894 231 D CB 0.284 41.262 40.800 0.296 0.000 0.909 231 D HN 0.143 nan 8.370 nan 0.000 0.520 232 A N 0.157 122.842 122.820 -0.224 0.000 2.616 232 A HA 0.157 4.478 4.320 0.000 0.000 0.294 232 A C 1.678 179.180 177.584 -0.137 0.000 1.091 232 A CA -0.033 51.800 52.037 -0.340 0.000 0.971 232 A CB 0.053 18.523 19.000 -0.883 0.000 1.222 232 A HN 0.049 nan 8.150 nan 0.000 0.521 233 S N -1.196 114.497 115.700 -0.012 0.000 2.469 233 S HA -0.065 4.405 4.470 0.000 0.000 0.238 233 S C 1.045 175.714 174.600 0.114 0.000 0.998 233 S CA 1.110 59.330 58.200 0.034 0.000 0.957 233 S CB -0.448 62.812 63.200 0.101 0.000 0.764 233 S HN 0.472 nan 8.310 nan 0.000 0.514 234 F N 1.677 121.597 119.950 -0.049 0.000 2.664 234 F HA 0.536 5.064 4.527 0.000 0.000 0.303 234 F C -0.010 175.769 175.800 -0.036 0.000 1.092 234 F CA -1.763 56.218 58.000 -0.032 0.000 1.305 234 F CB 0.191 39.188 39.000 -0.006 0.000 1.054 234 F HN 0.069 nan 8.300 nan 0.000 0.565 235 I N 0.704 121.240 120.570 -0.057 0.000 2.330 235 I HA 0.301 4.471 4.170 0.000 0.000 0.289 235 I C 0.015 176.045 176.117 -0.146 0.000 1.001 235 I CA -0.217 61.017 61.300 -0.109 0.000 1.193 235 I CB 1.392 39.362 38.000 -0.049 0.000 1.345 235 I HN -0.149 nan 8.210 nan 0.000 0.461 236 T N 3.385 117.839 114.554 -0.166 0.000 2.932 236 T HA 0.540 4.890 4.350 0.000 0.000 0.318 236 T C 0.418 175.047 174.700 -0.119 0.000 1.265 236 T CA 0.365 62.376 62.100 -0.148 0.000 1.036 236 T CB 1.548 70.313 68.868 -0.172 0.000 1.209 236 T HN 0.935 nan 8.240 nan 0.000 0.484 237 G N 2.561 111.302 108.800 -0.099 0.000 2.162 237 G HA2 -0.179 3.781 3.960 0.000 0.000 0.260 237 G HA3 -0.179 3.781 3.960 0.000 0.000 0.260 237 G C 0.003 174.888 174.900 -0.025 0.000 0.976 237 G CA 0.294 45.351 45.100 -0.072 0.000 0.655 237 G HN 0.735 nan 8.290 nan 0.000 0.533 238 Q N 0.129 119.922 119.800 -0.011 0.000 2.205 238 Q HA 0.664 5.005 4.340 0.000 0.000 0.249 238 Q C -0.165 175.887 176.000 0.086 0.000 0.948 238 Q CA 0.008 55.839 55.803 0.047 0.000 0.895 238 Q CB 1.414 30.178 28.738 0.043 0.000 1.249 238 Q HN 0.203 nan 8.270 nan 0.000 0.458 239 T N 1.849 116.505 114.554 0.170 0.000 2.815 239 T HA 0.415 4.765 4.350 0.000 0.000 0.289 239 T C -0.804 174.048 174.700 0.253 0.000 1.000 239 T CA -0.517 61.704 62.100 0.201 0.000 0.958 239 T CB 0.638 69.660 68.868 0.257 0.000 0.944 239 T HN 0.262 nan 8.240 nan 0.000 0.442 240 L N 4.089 125.423 121.223 0.184 0.000 2.280 240 L HA 0.790 5.130 4.340 0.000 0.000 0.287 240 L C -0.071 176.887 176.870 0.147 0.000 1.023 240 L CA -0.583 54.362 54.840 0.175 0.000 0.819 240 L CB 0.487 42.636 42.059 0.150 0.000 1.212 240 L HN 0.722 nan 8.230 nan 0.000 0.420 241 A N 5.147 128.052 122.820 0.141 0.000 2.289 241 A HA 0.647 4.967 4.320 0.000 0.000 0.298 241 A C -0.689 176.927 177.584 0.054 0.000 1.208 241 A CA -0.440 51.645 52.037 0.080 0.000 0.845 241 A CB 0.570 19.568 19.000 -0.003 0.000 1.125 241 A HN 0.556 nan 8.150 nan 0.000 0.517 242 V N 4.307 124.250 119.914 0.048 0.000 2.276 242 V HA 0.313 4.433 4.120 0.000 0.000 0.268 242 V C -0.563 175.542 176.094 0.019 0.000 1.032 242 V CA -0.158 62.159 62.300 0.029 0.000 0.810 242 V CB 0.712 32.554 31.823 0.032 0.000 1.060 242 V HN 1.003 nan 8.190 nan 0.000 0.446 243 D N 2.135 122.542 120.400 0.012 0.000 2.651 243 D HA 0.191 4.831 4.640 0.000 0.000 0.280 243 D C 1.089 177.389 176.300 0.000 0.000 1.496 243 D CA 0.302 54.306 54.000 0.008 0.000 0.792 243 D CB 0.515 41.326 40.800 0.017 0.000 1.144 243 D HN 0.699 nan 8.370 nan 0.000 0.470 244 G N 0.267 109.065 108.800 -0.003 0.000 2.160 244 G HA2 -0.001 3.959 3.960 0.000 0.000 0.251 244 G HA3 -0.001 3.959 3.960 0.000 0.000 0.251 244 G C 1.134 176.027 174.900 -0.011 0.000 1.008 244 G CA 0.477 45.573 45.100 -0.007 0.000 0.724 244 G HN 1.464 nan 8.290 nan 0.000 0.514 245 G N -1.439 107.353 108.800 -0.014 0.000 2.212 245 G HA2 -0.168 3.792 3.960 0.000 0.000 0.255 245 G HA3 -0.168 3.792 3.960 0.000 0.000 0.255 245 G C 0.805 175.693 174.900 -0.021 0.000 1.062 245 G CA 1.437 46.524 45.100 -0.021 0.000 0.815 245 G HN 1.495 nan 8.290 nan 0.000 0.497 246 M N -0.313 119.278 119.600 -0.015 0.000 2.240 246 M HA 0.312 4.793 4.480 0.000 0.000 0.257 246 M C 1.754 178.041 176.300 -0.022 0.000 1.107 246 M CA 1.583 56.878 55.300 -0.010 0.000 1.169 246 M CB 0.110 32.713 32.600 0.005 0.000 1.307 246 M HN 0.675 nan 8.290 nan 0.000 0.447 247 V N 0.690 120.584 119.914 -0.033 0.000 2.834 247 V HA 0.524 4.645 4.120 0.000 0.000 0.301 247 V C -0.852 175.156 176.094 -0.144 0.000 1.066 247 V CA -0.775 61.471 62.300 -0.090 0.000 1.052 247 V CB 1.066 32.817 31.823 -0.120 0.000 1.021 247 V HN 0.454 nan 8.190 nan 0.000 0.480 248 R N 2.074 122.461 120.500 -0.190 0.000 2.574 248 R HA 0.751 5.091 4.340 0.000 0.000 0.288 248 R C -0.687 175.478 176.300 -0.226 0.000 1.004 248 R CA -0.428 55.572 56.100 -0.167 0.000 0.895 248 R CB 1.814 32.046 30.300 -0.113 0.000 1.191 248 R HN 1.238 nan 8.270 nan 0.000 0.444 249 H N 0.000 118.829 119.070 -0.402 0.000 2.539 249 H HA 0.000 4.556 4.556 0.000 0.000 0.296 249 H CA 0.000 55.817 56.048 -0.385 0.000 1.023 249 H CB 0.000 29.307 29.762 -0.758 0.000 1.292 249 H HN 0.000 nan 8.280 nan 0.000 0.496