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 1vr0_1_C DATA FIRST_RESID -1 DATA SEQUENCE HHXKIDLIIS ADDIKEEKVK NKTAVVIDXL RATSVITTAL NNGCKRVVPV DATA SEQUENCE LTVEEALKKV KEYGKDAILG GERKGLKIEG FDFSNSPXEY TEDVVKGKTL DATA SEQUENCE IXTTTNGTRA IKGSETARDI LIGSVLNGEA VAEKIVELNN DVVIVNAGTY DATA SEQUENCE GEFSIDDFIC SGYIINCVXD RXKKLELTDA ATTAQYVYKT NEDIKGFVKY DATA SEQUENCE AKHYKRIXEL GLKKDFEYCC KKDIVKLVPQ YTNGEIL 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.263 175.328 -0.108 0.000 0.993 -1 H CA 0.000 55.936 56.048 -0.187 0.000 1.023 -1 H CB 0.000 29.712 29.762 -0.083 0.000 1.292 3 I N 1.678 122.246 120.570 -0.003 0.000 2.447 3 I HA 0.307 4.477 4.170 0.000 0.000 0.287 3 I C -0.890 175.224 176.117 -0.006 0.000 1.023 3 I CA -0.580 60.712 61.300 -0.012 0.000 1.083 3 I CB 1.794 39.779 38.000 -0.025 0.000 1.245 3 I HN 0.554 nan 8.210 nan 0.000 0.434 4 D N 5.741 126.139 120.400 -0.004 0.000 2.467 4 D HA 0.725 5.365 4.640 0.000 0.000 0.245 4 D C -1.499 174.806 176.300 0.009 0.000 1.038 4 D CA -0.412 53.594 54.000 0.010 0.000 1.038 4 D CB 2.546 43.353 40.800 0.012 0.000 1.278 4 D HN 0.422 nan 8.370 nan 0.000 0.564 5 L N 1.351 122.593 121.223 0.032 0.000 2.455 5 L HA 0.578 4.918 4.340 0.000 0.000 0.264 5 L C -1.472 175.437 176.870 0.065 0.000 0.968 5 L CA -0.585 54.278 54.840 0.040 0.000 0.827 5 L CB 1.527 43.618 42.059 0.053 0.000 1.317 5 L HN 0.406 nan 8.230 nan 0.000 0.407 6 I N 5.202 125.800 120.570 0.046 0.000 2.404 6 I HA 0.299 4.469 4.170 0.000 0.000 0.293 6 I C 1.065 177.208 176.117 0.043 0.000 0.992 6 I CA -0.549 60.779 61.300 0.047 0.000 1.149 6 I CB 2.107 40.121 38.000 0.023 0.000 1.315 6 I HN 0.701 nan 8.210 nan 0.000 0.446 7 I N 2.185 122.790 120.570 0.059 0.000 3.251 7 I HA 0.163 4.333 4.170 0.000 0.000 0.277 7 I C 0.679 176.793 176.117 -0.004 0.000 1.268 7 I CA 0.263 61.578 61.300 0.024 0.000 1.449 7 I CB 0.006 38.085 38.000 0.132 0.000 1.083 7 I HN 0.556 nan 8.210 nan 0.000 0.464 8 S N -0.423 115.286 115.700 0.015 0.000 2.578 8 S HA 0.650 5.120 4.470 0.000 0.000 0.272 8 S C 0.500 175.098 174.600 -0.003 0.000 1.145 8 S CA -0.303 57.900 58.200 0.005 0.000 0.835 8 S CB 1.261 64.480 63.200 0.031 0.000 1.104 8 S HN 0.168 nan 8.310 nan 0.000 0.458 9 A N 1.118 123.926 122.820 -0.020 0.000 1.986 9 A HA -0.050 4.270 4.320 0.000 0.000 0.220 9 A C 1.385 178.961 177.584 -0.014 0.000 1.171 9 A CA 2.245 54.265 52.037 -0.028 0.000 0.640 9 A CB -1.132 17.840 19.000 -0.047 0.000 0.811 9 A HN 0.833 nan 8.150 nan 0.000 0.451 10 D N -0.205 120.195 120.400 -0.001 0.000 2.363 10 D HA 0.017 4.657 4.640 0.000 0.000 0.226 10 D C 0.394 176.703 176.300 0.016 0.000 1.020 10 D CA 0.600 54.606 54.000 0.009 0.000 0.892 10 D CB 0.037 40.849 40.800 0.021 0.000 0.900 10 D HN 0.479 nan 8.370 nan 0.000 0.531 11 D N -0.200 120.211 120.400 0.018 0.000 2.479 11 D HA 0.116 4.756 4.640 0.000 0.000 0.218 11 D C 0.433 176.745 176.300 0.018 0.000 1.177 11 D CA -0.161 53.854 54.000 0.025 0.000 0.830 11 D CB 1.389 42.214 40.800 0.042 0.000 1.014 11 D HN 0.214 nan 8.370 nan 0.000 0.503 12 I N 1.472 122.046 120.570 0.008 0.000 2.556 12 I HA 0.042 4.212 4.170 0.000 0.000 0.284 12 I C 0.306 176.426 176.117 0.005 0.000 1.114 12 I CA 0.423 61.724 61.300 0.003 0.000 1.418 12 I CB 0.516 38.510 38.000 -0.009 0.000 1.394 12 I HN -0.440 nan 8.210 nan 0.000 0.552 13 K N 5.428 125.832 120.400 0.006 0.000 2.376 13 K HA 0.261 4.581 4.320 0.000 0.000 0.257 13 K C 0.406 177.008 176.600 0.004 0.000 0.939 13 K CA -0.640 55.651 56.287 0.006 0.000 0.809 13 K CB 2.096 34.602 32.500 0.010 0.000 1.121 13 K HN 0.446 nan 8.250 nan 0.000 0.425 14 E N 2.073 122.275 120.200 0.003 0.000 2.114 14 E HA -0.293 4.057 4.350 0.000 0.000 0.199 14 E C 1.442 178.044 176.600 0.004 0.000 1.008 14 E CA 1.795 58.197 56.400 0.003 0.000 0.810 14 E CB 0.262 29.965 29.700 0.005 0.000 0.739 14 E HN 0.641 nan 8.360 nan 0.000 0.456 15 E N 1.022 121.224 120.200 0.004 0.000 2.268 15 E HA -0.198 4.152 4.350 0.000 0.000 0.195 15 E C 1.340 177.941 176.600 0.003 0.000 0.995 15 E CA 1.036 57.438 56.400 0.003 0.000 0.836 15 E CB -0.133 29.570 29.700 0.004 0.000 0.763 15 E HN 0.183 nan 8.360 nan 0.000 0.491 16 K N 0.447 120.849 120.400 0.004 0.000 2.418 16 K HA 0.087 4.407 4.320 0.000 0.000 0.195 16 K C 1.708 178.309 176.600 0.001 0.000 1.035 16 K CA 0.431 56.720 56.287 0.004 0.000 1.003 16 K CB 0.666 33.171 32.500 0.008 0.000 0.793 16 K HN 0.002 nan 8.250 nan 0.000 0.494 17 V N 0.478 120.392 119.914 0.001 0.000 3.013 17 V HA -0.089 4.031 4.120 0.000 0.000 0.238 17 V C 0.368 176.464 176.094 0.002 0.000 1.161 17 V CA 0.112 62.411 62.300 -0.001 0.000 1.170 17 V CB 0.724 32.545 31.823 -0.004 0.000 0.917 17 V HN 0.163 nan 8.190 nan 0.000 0.478 18 K N 1.515 121.918 120.400 0.004 0.000 2.524 18 K HA 0.002 4.322 4.320 0.000 0.000 0.279 18 K C 0.555 177.158 176.600 0.006 0.000 0.993 18 K CA 0.655 56.946 56.287 0.007 0.000 1.030 18 K CB -0.780 31.724 32.500 0.007 0.000 0.891 18 K HN 0.651 nan 8.250 nan 0.000 0.488 19 N N -0.343 118.363 118.700 0.009 0.000 2.815 19 N HA -0.197 4.543 4.740 0.000 0.000 0.247 19 N C -0.483 175.030 175.510 0.005 0.000 1.030 19 N CA 1.705 54.760 53.050 0.008 0.000 0.881 19 N CB -0.804 37.687 38.487 0.006 0.000 1.134 19 N HN 0.816 nan 8.380 nan 0.000 0.582 20 K N 0.689 121.092 120.400 0.004 0.000 2.177 20 K HA 0.362 4.682 4.320 0.000 0.000 0.238 20 K C 0.274 176.876 176.600 0.003 0.000 1.015 20 K CA -0.341 55.947 56.287 0.001 0.000 0.922 20 K CB 0.638 33.136 32.500 -0.002 0.000 1.127 20 K HN -0.178 nan 8.250 nan 0.000 0.469 21 T N 1.617 116.171 114.554 -0.001 0.000 2.727 21 T HA 0.248 4.598 4.350 0.000 0.000 0.295 21 T C -0.337 174.359 174.700 -0.007 0.000 0.915 21 T CA -0.365 61.733 62.100 -0.003 0.000 1.066 21 T CB 0.379 69.242 68.868 -0.009 0.000 0.891 21 T HN 0.553 nan 8.240 nan 0.000 0.516 22 A N 3.825 126.642 122.820 -0.004 0.000 2.290 22 A HA 0.665 4.985 4.320 0.000 0.000 0.310 22 A C -0.228 177.347 177.584 -0.016 0.000 1.202 22 A CA -0.625 51.405 52.037 -0.011 0.000 0.837 22 A CB 0.683 19.676 19.000 -0.012 0.000 1.139 22 A HN 0.655 nan 8.150 nan 0.000 0.509 23 V N 3.970 123.869 119.914 -0.025 0.000 2.350 23 V HA 0.295 4.415 4.120 0.000 0.000 0.285 23 V C -0.168 175.907 176.094 -0.032 0.000 1.014 23 V CA -0.550 61.733 62.300 -0.029 0.000 0.831 23 V CB 1.239 33.039 31.823 -0.039 0.000 1.000 23 V HN 0.632 nan 8.190 nan 0.000 0.433 24 V N 6.685 126.580 119.914 -0.033 0.000 2.465 24 V HA 0.486 4.606 4.120 0.000 0.000 0.279 24 V C -0.043 176.033 176.094 -0.030 0.000 1.045 24 V CA -0.209 62.067 62.300 -0.040 0.000 0.938 24 V CB 1.400 33.188 31.823 -0.058 0.000 0.986 24 V HN 0.683 nan 8.190 nan 0.000 0.467 25 I N 4.236 124.790 120.570 -0.027 0.000 2.447 25 I HA 0.551 4.721 4.170 0.000 0.000 0.287 25 I C -0.659 175.453 176.117 -0.010 0.000 1.023 25 I CA -0.117 61.175 61.300 -0.012 0.000 1.083 25 I CB 1.949 39.944 38.000 -0.008 0.000 1.245 25 I HN 0.629 nan 8.210 nan 0.000 0.434 29 R N -0.124 120.479 120.500 0.172 0.000 2.539 29 R HA 0.296 4.636 4.340 0.000 0.000 0.342 29 R C 1.747 178.094 176.300 0.079 0.000 0.941 29 R CA 0.617 56.797 56.100 0.135 0.000 1.146 29 R CB 0.996 31.381 30.300 0.140 0.000 1.541 29 R HN 0.555 nan 8.270 nan 0.000 0.525 30 A N 1.306 124.157 122.820 0.052 0.000 1.873 30 A HA -0.226 4.094 4.320 0.000 0.000 0.218 30 A C 2.135 179.715 177.584 -0.007 0.000 1.193 30 A CA 2.488 54.532 52.037 0.011 0.000 0.629 30 A CB -0.895 18.104 19.000 -0.002 0.000 0.826 30 A HN 0.379 nan 8.150 nan 0.000 0.447 31 T N -3.603 110.955 114.554 0.006 0.000 3.055 31 T HA 0.022 4.372 4.350 0.000 0.000 0.265 31 T C 1.841 176.549 174.700 0.013 0.000 1.111 31 T CA 1.428 63.528 62.100 0.001 0.000 1.118 31 T CB -0.184 68.686 68.868 0.003 0.000 0.909 31 T HN 0.249 nan 8.240 nan 0.000 0.501 32 S N 0.790 116.513 115.700 0.040 0.000 2.414 32 S HA 0.054 4.524 4.470 0.000 0.000 0.227 32 S C 2.129 176.769 174.600 0.066 0.000 1.022 32 S CA 0.605 58.849 58.200 0.074 0.000 0.958 32 S CB -0.323 62.953 63.200 0.126 0.000 0.797 32 S HN 0.386 nan 8.310 nan 0.000 0.493 33 V N 2.059 121.973 119.914 -0.001 0.000 2.270 33 V HA -0.140 3.980 4.120 0.000 0.000 0.245 33 V C 2.052 178.031 176.094 -0.192 0.000 1.043 33 V CA 1.522 63.740 62.300 -0.136 0.000 1.014 33 V CB -0.596 31.083 31.823 -0.241 0.000 0.645 33 V HN 0.413 nan 8.190 nan 0.000 0.447 34 I N 0.089 120.578 120.570 -0.135 0.000 2.163 34 I HA -0.287 3.883 4.170 0.000 0.000 0.243 34 I C 2.576 178.657 176.117 -0.061 0.000 1.085 34 I CA 2.098 63.334 61.300 -0.106 0.000 1.347 34 I CB -0.706 37.261 38.000 -0.056 0.000 1.044 34 I HN 0.325 nan 8.210 nan 0.000 0.408 35 T N -0.207 114.331 114.554 -0.026 0.000 2.684 35 T HA -0.198 4.152 4.350 0.000 0.000 0.267 35 T C 1.905 176.613 174.700 0.012 0.000 1.036 35 T CA 2.166 64.265 62.100 -0.001 0.000 1.148 35 T CB -0.464 68.413 68.868 0.014 0.000 0.863 35 T HN 0.385 nan 8.240 nan 0.000 0.436 36 T N 1.884 116.457 114.554 0.031 0.000 2.737 36 T HA 0.011 4.361 4.350 0.000 0.000 0.265 36 T C 2.424 177.138 174.700 0.023 0.000 1.038 36 T CA 1.160 63.301 62.100 0.067 0.000 1.144 36 T CB -0.593 68.350 68.868 0.124 0.000 0.866 36 T HN 0.431 nan 8.240 nan 0.000 0.434 37 A N 1.114 123.912 122.820 -0.037 0.000 1.877 37 A HA 0.003 4.323 4.320 0.000 0.000 0.216 37 A C 2.303 179.881 177.584 -0.010 0.000 1.186 37 A CA 1.298 53.317 52.037 -0.031 0.000 0.620 37 A CB -0.900 18.015 19.000 -0.141 0.000 0.822 37 A HN 0.456 nan 8.150 nan 0.000 0.443 38 L N -0.616 120.595 121.223 -0.020 0.000 2.093 38 L HA -0.164 4.176 4.340 0.000 0.000 0.208 38 L C 2.410 179.283 176.870 0.004 0.000 1.085 38 L CA 1.485 56.320 54.840 -0.008 0.000 0.755 38 L CB -0.457 41.595 42.059 -0.011 0.000 0.904 38 L HN 0.559 nan 8.230 nan 0.000 0.435 39 N N 0.105 118.811 118.700 0.010 0.000 2.289 39 N HA -0.175 4.565 4.740 0.000 0.000 0.184 39 N C 1.158 176.680 175.510 0.020 0.000 1.016 39 N CA 0.954 54.015 53.050 0.017 0.000 0.872 39 N CB 0.053 38.556 38.487 0.027 0.000 0.973 39 N HN 0.186 nan 8.380 nan 0.000 0.433 40 N N -0.474 118.239 118.700 0.022 0.000 2.313 40 N HA 0.182 4.922 4.740 0.000 0.000 0.207 40 N C 0.509 176.029 175.510 0.017 0.000 1.141 40 N CA 0.746 53.808 53.050 0.020 0.000 0.830 40 N CB 0.445 38.946 38.487 0.023 0.000 1.008 40 N HN 0.380 nan 8.380 nan 0.000 0.481 41 G N 0.024 108.833 108.800 0.014 0.000 2.159 41 G HA2 -0.277 3.683 3.960 0.000 0.000 0.227 41 G HA3 -0.277 3.683 3.960 0.000 0.000 0.227 41 G C 0.416 175.325 174.900 0.014 0.000 0.986 41 G CA -0.033 45.075 45.100 0.013 0.000 0.651 41 G HN 0.532 nan 8.290 nan 0.000 0.523 42 C N 0.735 120.043 119.300 0.014 0.000 2.611 42 C HA 0.523 4.983 4.460 0.000 0.000 0.416 42 C C 2.186 177.178 174.990 0.003 0.000 1.366 42 C CA 1.162 60.188 59.018 0.013 0.000 1.761 42 C CB 0.663 28.409 27.740 0.010 0.000 2.619 42 C HN 0.628 nan 8.230 nan 0.000 0.606 43 K N 2.913 123.314 120.400 0.002 0.000 2.031 43 K HA 0.020 4.340 4.320 0.000 0.000 0.205 43 K C 0.956 177.549 176.600 -0.012 0.000 1.049 43 K CA 1.288 57.576 56.287 0.001 0.000 0.939 43 K CB 0.069 32.576 32.500 0.011 0.000 0.717 43 K HN 0.909 nan 8.250 nan 0.000 0.438 44 R N -1.314 119.165 120.500 -0.035 0.000 2.692 44 R HA 0.386 4.726 4.340 0.000 0.000 0.269 44 R C -1.759 174.492 176.300 -0.082 0.000 1.030 44 R CA -1.033 55.035 56.100 -0.054 0.000 0.882 44 R CB 1.588 31.852 30.300 -0.061 0.000 1.250 44 R HN -0.141 nan 8.270 nan 0.000 0.465 45 V N 1.822 121.697 119.914 -0.066 0.000 2.495 45 V HA 0.459 4.579 4.120 0.000 0.000 0.298 45 V C -0.525 175.536 176.094 -0.055 0.000 1.031 45 V CA -0.858 61.402 62.300 -0.067 0.000 0.871 45 V CB 1.773 33.571 31.823 -0.042 0.000 0.988 45 V HN 0.564 nan 8.190 nan 0.000 0.432 46 V N 7.043 126.907 119.914 -0.085 0.000 2.293 46 V HA 0.367 4.487 4.120 0.000 0.000 0.275 46 V C -2.229 173.881 176.094 0.026 0.000 1.021 46 V CA -1.564 60.714 62.300 -0.037 0.000 0.815 46 V CB 1.531 33.277 31.823 -0.129 0.000 1.025 46 V HN 0.764 nan 8.190 nan 0.000 0.448 47 P HA 0.445 nan 4.420 nan 0.000 0.285 47 P C -0.673 176.679 177.300 0.087 0.000 1.259 47 P CA -0.105 63.042 63.100 0.078 0.000 0.794 47 P CB 1.831 33.572 31.700 0.068 0.000 0.940 48 V N 1.057 121.014 119.914 0.071 0.000 3.102 48 V HA 0.420 4.540 4.120 0.000 0.000 0.312 48 V C 0.930 177.057 176.094 0.055 0.000 1.135 48 V CA -0.796 61.547 62.300 0.071 0.000 1.022 48 V CB 1.626 33.499 31.823 0.082 0.000 1.056 48 V HN 0.310 nan 8.190 nan 0.000 0.436 49 L N 0.937 122.188 121.223 0.046 0.000 2.298 49 L HA 0.270 4.610 4.340 0.000 0.000 0.209 49 L C 1.302 178.193 176.870 0.035 0.000 1.084 49 L CA 1.270 56.127 54.840 0.027 0.000 0.816 49 L CB -0.051 42.018 42.059 0.017 0.000 0.967 49 L HN 1.025 nan 8.230 nan 0.000 0.460 50 T N -4.833 109.753 114.554 0.053 0.000 2.924 50 T HA 0.395 4.745 4.350 0.000 0.000 0.291 50 T C 0.932 175.690 174.700 0.096 0.000 1.045 50 T CA -0.632 61.502 62.100 0.057 0.000 1.015 50 T CB 2.316 71.213 68.868 0.048 0.000 1.103 50 T HN -0.248 nan 8.240 nan 0.000 0.496 51 V N 1.138 121.111 119.914 0.098 0.000 2.407 51 V HA -0.122 3.998 4.120 0.000 0.000 0.248 51 V C 2.789 178.975 176.094 0.153 0.000 1.055 51 V CA 2.312 64.713 62.300 0.169 0.000 1.049 51 V CB -0.855 31.034 31.823 0.110 0.000 0.662 51 V HN 1.071 nan 8.190 nan 0.000 0.455 52 E N 0.039 120.297 120.200 0.097 0.000 2.077 52 E HA -0.301 4.049 4.350 0.000 0.000 0.193 52 E C 2.207 178.851 176.600 0.074 0.000 0.989 52 E CA 1.578 58.024 56.400 0.077 0.000 0.800 52 E CB -0.007 29.726 29.700 0.055 0.000 0.746 52 E HN 0.632 nan 8.360 nan 0.000 0.452 53 E N 0.585 120.829 120.200 0.074 0.000 2.077 53 E HA -0.169 4.181 4.350 0.000 0.000 0.193 53 E C 1.724 178.370 176.600 0.077 0.000 0.989 53 E CA 1.574 58.017 56.400 0.070 0.000 0.800 53 E CB -0.353 29.388 29.700 0.068 0.000 0.746 53 E HN 0.325 nan 8.360 nan 0.000 0.452 54 A N 0.386 123.265 122.820 0.097 0.000 1.902 54 A HA -0.134 4.186 4.320 0.000 0.000 0.217 54 A C 2.322 179.920 177.584 0.024 0.000 1.181 54 A CA 1.527 53.611 52.037 0.078 0.000 0.623 54 A CB -0.734 18.363 19.000 0.162 0.000 0.818 54 A HN 0.354 nan 8.150 nan 0.000 0.443 55 L N -0.851 120.400 121.223 0.047 0.000 2.156 55 L HA -0.141 4.199 4.340 0.000 0.000 0.208 55 L C 3.163 180.047 176.870 0.025 0.000 1.095 55 L CA 1.436 56.288 54.840 0.019 0.000 0.770 55 L CB -0.501 41.587 42.059 0.048 0.000 0.914 55 L HN 0.517 nan 8.230 nan 0.000 0.439 56 K N -0.070 120.354 120.400 0.041 0.000 2.103 56 K HA -0.121 4.199 4.320 0.000 0.000 0.204 56 K C 2.089 178.722 176.600 0.055 0.000 1.052 56 K CA 0.982 57.293 56.287 0.040 0.000 0.945 56 K CB -0.362 32.162 32.500 0.040 0.000 0.722 56 K HN 0.062 nan 8.250 nan 0.000 0.443 57 K N 0.569 121.016 120.400 0.077 0.000 2.147 57 K HA -0.011 4.309 4.320 0.000 0.000 0.205 57 K C 2.118 178.829 176.600 0.186 0.000 1.049 57 K CA 1.128 57.503 56.287 0.146 0.000 0.936 57 K CB -0.676 31.914 32.500 0.151 0.000 0.722 57 K HN 0.234 nan 8.250 nan 0.000 0.446 58 V N 1.697 121.661 119.914 0.083 0.000 2.287 58 V HA -0.282 3.838 4.120 0.000 0.000 0.248 58 V C 2.151 178.293 176.094 0.080 0.000 1.053 58 V CA 1.838 64.175 62.300 0.063 0.000 1.027 58 V CB -0.354 31.458 31.823 -0.019 0.000 0.646 58 V HN 0.362 nan 8.190 nan 0.000 0.447 59 K N -0.362 120.067 120.400 0.048 0.000 2.147 59 K HA -0.193 4.127 4.320 0.000 0.000 0.205 59 K C 2.066 178.675 176.600 0.014 0.000 1.049 59 K CA 1.555 57.857 56.287 0.026 0.000 0.936 59 K CB -0.180 32.328 32.500 0.013 0.000 0.722 59 K HN 0.582 nan 8.250 nan 0.000 0.446 60 E N -0.308 119.901 120.200 0.015 0.000 2.106 60 E HA -0.148 4.202 4.350 0.000 0.000 0.192 60 E C 1.115 177.597 176.600 -0.196 0.000 0.984 60 E CA 1.084 57.421 56.400 -0.104 0.000 0.806 60 E CB 0.048 29.652 29.700 -0.160 0.000 0.750 60 E HN 0.400 nan 8.360 nan 0.000 0.458 61 Y N -0.020 120.274 120.300 -0.010 0.000 2.457 61 Y HA 0.188 4.738 4.550 0.000 0.000 0.263 61 Y C 1.311 177.205 175.900 -0.009 0.000 1.164 61 Y CA 0.170 58.264 58.100 -0.009 0.000 1.274 61 Y CB 0.683 39.138 38.460 -0.008 0.000 1.097 61 Y HN 0.069 nan 8.280 nan 0.000 0.523 62 G N 0.786 109.643 108.800 0.096 0.000 2.601 62 G HA2 -0.437 3.523 3.960 0.000 0.000 0.252 62 G HA3 -0.437 3.523 3.960 0.000 0.000 0.252 62 G C 1.236 176.168 174.900 0.052 0.000 1.294 62 G CA 0.527 45.658 45.100 0.052 0.000 0.912 62 G HN 0.370 nan 8.290 nan 0.000 0.574 63 K N -1.268 119.152 120.400 0.035 0.000 2.173 63 K HA -0.128 4.192 4.320 0.000 0.000 0.207 63 K C 1.961 178.579 176.600 0.031 0.000 1.046 63 K CA 2.732 59.034 56.287 0.025 0.000 0.929 63 K CB -0.556 31.955 32.500 0.019 0.000 0.720 63 K HN 0.654 nan 8.250 nan 0.000 0.453 64 D N -0.668 119.761 120.400 0.048 0.000 2.328 64 D HA 0.299 4.939 4.640 0.000 0.000 0.221 64 D C 0.303 176.627 176.300 0.040 0.000 1.072 64 D CA 0.514 54.542 54.000 0.046 0.000 0.850 64 D CB 0.196 41.029 40.800 0.054 0.000 0.922 64 D HN 0.606 nan 8.370 nan 0.000 0.516 65 A N 1.017 123.861 122.820 0.039 0.000 2.327 65 A HA 0.620 4.940 4.320 0.000 0.000 0.283 65 A C 0.267 177.842 177.584 -0.014 0.000 1.127 65 A CA -0.512 51.527 52.037 0.003 0.000 0.810 65 A CB 0.207 19.226 19.000 0.031 0.000 1.066 65 A HN 0.281 nan 8.150 nan 0.000 0.492 66 I N -1.006 119.552 120.570 -0.019 0.000 2.934 66 I HA 0.704 4.874 4.170 0.000 0.000 0.306 66 I C -1.290 174.788 176.117 -0.066 0.000 1.110 66 I CA -1.116 60.175 61.300 -0.016 0.000 1.019 66 I CB 2.032 40.097 38.000 0.108 0.000 1.227 66 I HN 0.426 nan 8.210 nan 0.000 0.434 67 L N 4.010 125.132 121.223 -0.168 0.000 2.280 67 L HA 0.826 5.166 4.340 0.000 0.000 0.287 67 L C 0.302 177.135 176.870 -0.061 0.000 1.023 67 L CA -0.139 54.456 54.840 -0.408 0.000 0.819 67 L CB 1.401 42.850 42.059 -1.016 0.000 1.212 67 L HN 0.939 nan 8.230 nan 0.000 0.420 68 G N 0.934 109.867 108.800 0.220 0.000 2.798 68 G HA2 0.835 4.795 3.960 0.000 0.000 0.286 68 G HA3 0.835 4.795 3.960 0.000 0.000 0.286 68 G C -0.482 174.742 174.900 0.541 0.000 1.389 68 G CA -0.230 45.195 45.100 0.541 0.000 0.894 68 G HN 0.908 nan 8.290 nan 0.000 0.488 69 G N -0.690 108.351 108.800 0.402 0.000 2.342 69 G HA2 0.523 4.483 3.960 0.000 0.000 0.220 69 G HA3 0.523 4.483 3.960 0.000 0.000 0.220 69 G C -0.766 174.207 174.900 0.122 0.000 1.243 69 G CA 0.769 46.003 45.100 0.223 0.000 1.083 69 G HN 1.934 nan 8.290 nan 0.000 0.500 70 E N -1.222 118.994 120.200 0.027 0.000 2.416 70 E HA 0.804 5.154 4.350 0.000 0.000 0.280 70 E C -1.136 175.430 176.600 -0.057 0.000 1.055 70 E CA -1.101 55.285 56.400 -0.025 0.000 0.825 70 E CB 0.979 30.699 29.700 0.033 0.000 1.312 70 E HN 0.559 nan 8.360 nan 0.000 0.452 71 R N 1.151 121.615 120.500 -0.059 0.000 2.513 71 R HA 0.465 4.805 4.340 0.000 0.000 0.301 71 R C -0.642 175.675 176.300 0.027 0.000 0.968 71 R CA -0.899 55.185 56.100 -0.027 0.000 0.872 71 R CB 1.094 31.363 30.300 -0.051 0.000 1.177 71 R HN 0.830 nan 8.270 nan 0.000 0.444 72 K N 0.964 121.419 120.400 0.092 0.000 3.160 72 K HA -0.266 4.054 4.320 0.000 0.000 0.280 72 K C 0.666 177.336 176.600 0.116 0.000 1.154 72 K CA 0.949 57.330 56.287 0.158 0.000 0.822 72 K CB -1.179 31.387 32.500 0.110 0.000 1.239 72 K HN 1.139 nan 8.250 nan 0.000 0.489 73 G N -0.409 108.451 108.800 0.100 0.000 2.205 73 G HA2 -0.322 3.638 3.960 0.000 0.000 0.261 73 G HA3 -0.322 3.638 3.960 0.000 0.000 0.261 73 G C 0.174 175.102 174.900 0.048 0.000 0.980 73 G CA 0.588 45.736 45.100 0.081 0.000 0.632 73 G HN 0.218 nan 8.290 nan 0.000 0.533 74 L N 0.292 121.532 121.223 0.028 0.000 2.399 74 L HA 0.476 4.816 4.340 0.000 0.000 0.265 74 L C 1.060 177.925 176.870 -0.008 0.000 1.089 74 L CA -0.952 53.894 54.840 0.010 0.000 0.802 74 L CB 1.159 43.216 42.059 -0.002 0.000 1.180 74 L HN 0.092 nan 8.230 nan 0.000 0.454 75 K N 1.745 122.145 120.400 -0.000 0.000 2.448 75 K HA 0.239 4.559 4.320 0.000 0.000 0.278 75 K C -0.555 175.988 176.600 -0.096 0.000 1.009 75 K CA -0.225 56.056 56.287 -0.010 0.000 0.995 75 K CB 0.483 33.002 32.500 0.031 0.000 0.917 75 K HN 0.392 nan 8.250 nan 0.000 0.481 76 I N 3.282 123.703 120.570 -0.249 0.000 2.474 76 I HA 0.018 4.188 4.170 0.000 0.000 0.287 76 I C 0.666 176.647 176.117 -0.227 0.000 1.048 76 I CA -0.215 60.826 61.300 -0.431 0.000 1.383 76 I CB 1.128 38.437 38.000 -1.151 0.000 1.412 76 I HN 0.669 nan 8.210 nan 0.000 0.531 77 E N 4.223 124.352 120.200 -0.119 0.000 2.415 77 E HA 0.153 4.503 4.350 0.000 0.000 0.263 77 E C 1.073 177.732 176.600 0.098 0.000 0.995 77 E CA 0.972 57.368 56.400 -0.006 0.000 0.915 77 E CB 0.381 30.078 29.700 -0.005 0.000 0.951 77 E HN 0.841 nan 8.360 nan 0.000 0.449 78 G N 3.390 112.262 108.800 0.121 0.000 2.179 78 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 78 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 78 G C -0.079 174.972 174.900 0.252 0.000 0.977 78 G CA 0.143 45.337 45.100 0.157 0.000 0.641 78 G HN 0.428 nan 8.290 nan 0.000 0.533 79 F N 1.016 120.943 119.950 -0.037 0.000 2.375 79 F HA 0.486 5.013 4.527 0.000 0.000 0.313 79 F C 1.536 177.258 175.800 -0.131 0.000 1.176 79 F CA -0.701 57.270 58.000 -0.049 0.000 1.142 79 F CB 0.602 39.599 39.000 -0.004 0.000 1.275 79 F HN -0.078 nan 8.300 nan 0.000 0.544 80 D N 0.050 120.386 120.400 -0.107 0.000 2.201 80 D HA 0.005 4.645 4.640 0.000 0.000 0.209 80 D C -0.011 175.841 176.300 -0.748 0.000 0.961 80 D CA 1.459 55.172 54.000 -0.478 0.000 0.861 80 D CB 0.174 40.597 40.800 -0.628 0.000 0.997 80 D HN 0.100 nan 8.370 nan 0.000 0.486 81 F N -0.357 119.640 119.950 0.079 0.000 2.640 81 F HA 0.289 4.816 4.527 0.000 0.000 0.324 81 F C 0.969 176.860 175.800 0.151 0.000 1.077 81 F CA -1.168 56.840 58.000 0.013 0.000 0.965 81 F CB 1.313 40.172 39.000 -0.236 0.000 1.351 81 F HN -0.285 nan 8.300 nan 0.000 0.487 82 S N 0.045 115.954 115.700 0.348 0.000 2.496 82 S HA 0.350 4.820 4.470 0.000 0.000 0.260 82 S C 0.142 174.950 174.600 0.346 0.000 1.122 82 S CA -0.118 58.239 58.200 0.262 0.000 1.019 82 S CB 0.380 63.674 63.200 0.157 0.000 1.226 82 S HN 0.568 nan 8.310 nan 0.000 0.502 83 N N 0.315 119.163 118.700 0.246 0.000 2.338 83 N HA 0.287 5.027 4.740 0.000 0.000 0.251 83 N C -0.904 174.733 175.510 0.212 0.000 1.199 83 N CA -0.122 53.070 53.050 0.237 0.000 0.879 83 N CB 0.605 39.179 38.487 0.144 0.000 1.159 83 N HN 0.465 nan 8.380 nan 0.000 0.514 84 S N 0.964 116.800 115.700 0.227 0.000 2.465 84 S HA 0.442 4.912 4.470 0.000 0.000 0.279 84 S C -2.344 172.368 174.600 0.187 0.000 1.201 84 S CA -1.441 56.843 58.200 0.139 0.000 1.053 84 S CB 0.547 63.783 63.200 0.060 0.000 0.953 84 S HN 0.096 nan 8.310 nan 0.000 0.488 88 Y N 3.796 123.850 120.300 -0.410 0.000 2.903 88 Y HA 0.249 4.799 4.550 0.000 0.000 0.387 88 Y C 0.748 176.513 175.900 -0.225 0.000 1.189 88 Y CA 0.329 58.212 58.100 -0.363 0.000 1.856 88 Y CB 0.146 38.463 38.460 -0.238 0.000 1.917 88 Y HN 0.073 nan 8.280 nan 0.000 0.448 89 T N -4.051 110.404 114.554 -0.164 0.000 2.868 89 T HA 0.028 4.378 4.350 0.000 0.000 0.292 89 T C 1.325 175.996 174.700 -0.048 0.000 1.028 89 T CA -0.568 61.480 62.100 -0.086 0.000 1.059 89 T CB 1.413 70.224 68.868 -0.095 0.000 0.991 89 T HN 0.629 nan 8.240 nan 0.000 0.531 90 E N 0.826 121.015 120.200 -0.019 0.000 2.118 90 E HA -0.262 4.088 4.350 0.000 0.000 0.195 90 E C 1.531 178.131 176.600 -0.001 0.000 0.992 90 E CA 1.774 58.172 56.400 -0.003 0.000 0.804 90 E CB -0.169 29.533 29.700 0.003 0.000 0.741 90 E HN 0.856 nan 8.360 nan 0.000 0.458 91 D N -0.103 120.292 120.400 -0.008 0.000 2.219 91 D HA -0.123 4.517 4.640 0.000 0.000 0.205 91 D C 1.946 178.254 176.300 0.013 0.000 0.970 91 D CA 0.581 54.583 54.000 0.003 0.000 0.851 91 D CB -0.206 40.595 40.800 0.001 0.000 0.943 91 D HN 0.209 nan 8.370 nan 0.000 0.488 92 V N 0.642 120.554 119.914 -0.003 0.000 2.599 92 V HA -0.090 4.030 4.120 0.000 0.000 0.245 92 V C 2.441 178.566 176.094 0.053 0.000 1.046 92 V CA 1.357 63.672 62.300 0.026 0.000 1.065 92 V CB 0.596 32.377 31.823 -0.070 0.000 0.703 92 V HN 0.350 nan 8.190 nan 0.000 0.464 93 V N -2.765 117.165 119.914 0.026 0.000 3.644 93 V HA 0.290 4.410 4.120 0.000 0.000 0.267 93 V C 1.054 177.175 176.094 0.045 0.000 1.277 93 V CA 0.042 62.378 62.300 0.060 0.000 1.096 93 V CB -0.328 31.540 31.823 0.074 0.000 0.828 93 V HN 0.309 nan 8.190 nan 0.000 0.446 94 K N 1.555 121.974 120.400 0.031 0.000 2.453 94 K HA 0.320 4.640 4.320 0.000 0.000 0.280 94 K C 1.334 177.950 176.600 0.027 0.000 1.045 94 K CA 1.093 57.395 56.287 0.025 0.000 1.059 94 K CB -0.011 32.501 32.500 0.019 0.000 0.901 94 K HN 0.812 nan 8.250 nan 0.000 0.475 95 G N 3.244 112.058 108.800 0.023 0.000 2.184 95 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 95 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 95 G C 0.001 174.917 174.900 0.027 0.000 0.975 95 G CA 0.390 45.504 45.100 0.024 0.000 0.642 95 G HN 0.594 nan 8.290 nan 0.000 0.536 96 K N 0.149 120.567 120.400 0.030 0.000 2.098 96 K HA 0.562 4.882 4.320 0.000 0.000 0.244 96 K C -0.239 176.363 176.600 0.004 0.000 1.014 96 K CA -0.136 56.169 56.287 0.031 0.000 0.917 96 K CB 0.824 33.357 32.500 0.054 0.000 1.072 96 K HN 0.052 nan 8.250 nan 0.000 0.477 97 T N 2.215 116.753 114.554 -0.027 0.000 2.756 97 T HA 0.204 4.554 4.350 0.000 0.000 0.290 97 T C -0.936 173.692 174.700 -0.120 0.000 0.985 97 T CA -0.596 61.428 62.100 -0.127 0.000 0.955 97 T CB 0.416 69.125 68.868 -0.265 0.000 0.930 97 T HN 0.171 nan 8.240 nan 0.000 0.451 98 L N 6.963 128.130 121.223 -0.094 0.000 2.268 98 L HA 0.418 4.758 4.340 0.000 0.000 0.289 98 L C -0.306 176.514 176.870 -0.083 0.000 1.064 98 L CA -0.392 54.429 54.840 -0.032 0.000 0.824 98 L CB -0.525 41.538 42.059 0.007 0.000 1.202 98 L HN 0.447 nan 8.230 nan 0.000 0.433 102 T N 1.030 115.596 114.554 0.020 0.000 2.864 102 T HA 0.556 4.906 4.350 0.000 0.000 0.289 102 T C 1.298 175.962 174.700 -0.059 0.000 1.082 102 T CA -0.297 61.797 62.100 -0.010 0.000 1.009 102 T CB 1.318 70.184 68.868 -0.003 0.000 1.234 102 T HN 0.367 nan 8.240 nan 0.000 0.526 103 T N 1.303 115.799 114.554 -0.097 0.000 2.737 103 T HA -0.056 4.294 4.350 0.000 0.000 0.265 103 T C 1.414 175.978 174.700 -0.227 0.000 1.038 103 T CA 1.478 63.456 62.100 -0.204 0.000 1.144 103 T CB -0.310 68.373 68.868 -0.308 0.000 0.866 103 T HN 0.666 nan 8.240 nan 0.000 0.434 104 N N 0.027 118.619 118.700 -0.181 0.000 2.724 104 N HA 0.131 4.871 4.740 0.000 0.000 0.226 104 N C 2.264 177.713 175.510 -0.101 0.000 1.030 104 N CA 0.845 53.799 53.050 -0.160 0.000 1.038 104 N CB -1.013 37.372 38.487 -0.169 0.000 1.475 104 N HN 0.368 nan 8.380 nan 0.000 0.472 105 G N 1.494 110.248 108.800 -0.076 0.000 2.513 105 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 105 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 105 G C 1.629 176.489 174.900 -0.067 0.000 1.160 105 G CA 2.471 47.535 45.100 -0.059 0.000 0.767 105 G HN 0.514 nan 8.290 nan 0.000 0.571 106 T N -0.864 113.656 114.554 -0.057 0.000 2.915 106 T HA -0.011 4.339 4.350 0.000 0.000 0.269 106 T C 2.337 176.991 174.700 -0.075 0.000 1.071 106 T CA 1.133 63.199 62.100 -0.057 0.000 1.132 106 T CB -0.215 68.641 68.868 -0.020 0.000 0.878 106 T HN 0.391 nan 8.240 nan 0.000 0.479 107 R N 1.419 121.875 120.500 -0.073 0.000 2.092 107 R HA 0.280 4.620 4.340 0.000 0.000 0.231 107 R C 2.993 179.242 176.300 -0.085 0.000 1.119 107 R CA 1.145 57.202 56.100 -0.072 0.000 0.970 107 R CB -0.674 29.585 30.300 -0.067 0.000 0.864 107 R HN 0.498 nan 8.270 nan 0.000 0.440 108 A N 1.256 124.023 122.820 -0.089 0.000 1.933 108 A HA -0.124 4.196 4.320 0.000 0.000 0.218 108 A C 2.135 179.641 177.584 -0.130 0.000 1.175 108 A CA 1.184 53.167 52.037 -0.090 0.000 0.628 108 A CB -0.443 18.512 19.000 -0.076 0.000 0.814 108 A HN 0.172 nan 8.150 nan 0.000 0.444 109 I N -0.612 119.853 120.570 -0.175 0.000 2.133 109 I HA -0.225 3.945 4.170 0.000 0.000 0.238 109 I C 2.351 178.223 176.117 -0.409 0.000 1.074 109 I CA 1.212 62.326 61.300 -0.310 0.000 1.342 109 I CB -0.235 37.552 38.000 -0.354 0.000 1.053 109 I HN 0.086 nan 8.210 nan 0.000 0.404 110 K N 1.023 121.238 120.400 -0.309 0.000 2.074 110 K HA -0.151 4.169 4.320 0.000 0.000 0.209 110 K C 2.029 178.547 176.600 -0.136 0.000 1.048 110 K CA 1.640 57.799 56.287 -0.213 0.000 0.926 110 K CB -1.270 31.172 32.500 -0.097 0.000 0.713 110 K HN 0.469 nan 8.250 nan 0.000 0.444 111 G N 0.093 108.827 108.800 -0.110 0.000 2.509 111 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 111 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 111 G C 1.198 176.061 174.900 -0.062 0.000 1.124 111 G CA 0.549 45.609 45.100 -0.067 0.000 0.776 111 G HN 0.254 nan 8.290 nan 0.000 0.547 112 S N 0.521 116.164 115.700 -0.095 0.000 2.605 112 S HA 0.117 4.587 4.470 0.000 0.000 0.217 112 S C 1.717 176.295 174.600 -0.036 0.000 0.958 112 S CA -0.226 57.934 58.200 -0.066 0.000 0.919 112 S CB 0.164 63.316 63.200 -0.081 0.000 0.780 112 S HN 0.261 nan 8.310 nan 0.000 0.507 113 E N 1.918 122.101 120.200 -0.029 0.000 2.164 113 E HA -0.215 4.135 4.350 0.000 0.000 0.206 113 E C 2.095 178.729 176.600 0.058 0.000 1.032 113 E CA 2.049 58.477 56.400 0.048 0.000 0.832 113 E CB -0.843 28.889 29.700 0.053 0.000 0.742 113 E HN 0.746 nan 8.360 nan 0.000 0.460 114 T N -1.530 113.042 114.554 0.030 0.000 3.118 114 T HA 0.330 4.680 4.350 0.000 0.000 0.260 114 T C 0.884 175.599 174.700 0.025 0.000 1.139 114 T CA 0.419 62.535 62.100 0.027 0.000 1.085 114 T CB 0.027 68.905 68.868 0.016 0.000 0.934 114 T HN 0.200 nan 8.240 nan 0.000 0.518 115 A N 1.420 124.255 122.820 0.026 0.000 2.366 115 A HA 0.472 4.792 4.320 0.000 0.000 0.249 115 A C 1.625 179.228 177.584 0.031 0.000 1.084 115 A CA -0.503 51.547 52.037 0.022 0.000 0.794 115 A CB 0.201 19.212 19.000 0.017 0.000 1.034 115 A HN 0.377 nan 8.150 nan 0.000 0.491 116 R N -0.293 120.220 120.500 0.022 0.000 2.075 116 R HA -0.068 4.272 4.340 0.000 0.000 0.232 116 R C -0.648 175.669 176.300 0.028 0.000 1.126 116 R CA 1.628 57.741 56.100 0.022 0.000 0.963 116 R CB 0.104 30.412 30.300 0.014 0.000 0.858 116 R HN 0.832 nan 8.270 nan 0.000 0.435 117 D N -0.226 120.191 120.400 0.028 0.000 2.863 117 D HA 0.234 4.874 4.640 0.000 0.000 0.245 117 D C -1.244 175.081 176.300 0.041 0.000 1.211 117 D CA -0.478 53.542 54.000 0.034 0.000 0.888 117 D CB 2.210 43.022 40.800 0.019 0.000 1.483 117 D HN -0.002 nan 8.370 nan 0.000 0.533 118 I N 2.946 123.559 120.570 0.072 0.000 2.328 118 I HA 0.230 4.400 4.170 0.000 0.000 0.287 118 I C -0.007 176.148 176.117 0.063 0.000 1.012 118 I CA -0.233 61.109 61.300 0.069 0.000 1.195 118 I CB 0.966 39.035 38.000 0.115 0.000 1.350 118 I HN 0.105 nan 8.210 nan 0.000 0.464 119 L N 5.975 127.213 121.223 0.026 0.000 2.344 119 L HA 0.573 4.913 4.340 0.000 0.000 0.272 119 L C -0.389 176.485 176.870 0.007 0.000 1.035 119 L CA -0.929 53.920 54.840 0.016 0.000 0.807 119 L CB 1.406 43.463 42.059 -0.003 0.000 1.237 119 L HN 0.327 nan 8.230 nan 0.000 0.442 120 I N 1.584 122.158 120.570 0.008 0.000 2.339 120 I HA 0.468 4.638 4.170 0.000 0.000 0.290 120 I C 0.458 176.571 176.117 -0.008 0.000 0.994 120 I CA -0.004 61.296 61.300 -0.000 0.000 1.191 120 I CB 1.171 39.176 38.000 0.008 0.000 1.343 120 I HN 0.629 nan 8.210 nan 0.000 0.458 121 G N 4.015 112.808 108.800 -0.012 0.000 2.481 121 G HA2 0.778 4.738 3.960 0.000 0.000 0.315 121 G HA3 0.778 4.738 3.960 0.000 0.000 0.315 121 G C -0.818 174.084 174.900 0.003 0.000 1.231 121 G CA -0.335 44.758 45.100 -0.012 0.000 0.968 121 G HN 0.691 nan 8.290 nan 0.000 0.482 122 S N -0.992 114.717 115.700 0.015 0.000 2.661 122 S HA 0.373 4.843 4.470 0.000 0.000 0.268 122 S C 0.630 175.268 174.600 0.063 0.000 1.162 122 S CA -0.130 58.089 58.200 0.032 0.000 0.817 122 S CB 1.079 64.292 63.200 0.022 0.000 1.141 122 S HN 0.627 nan 8.310 nan 0.000 0.477 123 V N 1.233 121.178 119.914 0.053 0.000 2.407 123 V HA -0.114 4.006 4.120 0.000 0.000 0.248 123 V C 2.326 178.450 176.094 0.051 0.000 1.055 123 V CA 1.980 64.315 62.300 0.059 0.000 1.049 123 V CB -1.322 30.441 31.823 -0.099 0.000 0.662 123 V HN 0.728 nan 8.190 nan 0.000 0.455 124 L N 1.648 122.854 121.223 -0.028 0.000 2.083 124 L HA -0.130 4.210 4.340 0.000 0.000 0.209 124 L C 1.769 178.637 176.870 -0.003 0.000 1.083 124 L CA 1.782 56.584 54.840 -0.064 0.000 0.752 124 L CB -0.553 41.445 42.059 -0.102 0.000 0.899 124 L HN 0.639 nan 8.230 nan 0.000 0.433 125 N N -0.617 118.094 118.700 0.019 0.000 2.291 125 N HA 0.052 4.792 4.740 0.000 0.000 0.244 125 N C 1.209 176.715 175.510 -0.007 0.000 1.216 125 N CA 0.455 53.509 53.050 0.007 0.000 0.879 125 N CB -0.043 38.442 38.487 -0.004 0.000 1.167 125 N HN 0.054 nan 8.380 nan 0.000 0.515 126 G N 1.603 110.425 108.800 0.037 0.000 2.459 126 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 126 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 126 G C 1.296 176.042 174.900 -0.257 0.000 1.183 126 G CA 0.660 45.688 45.100 -0.119 0.000 0.776 126 G HN 0.304 nan 8.290 nan 0.000 0.552 127 E N 0.940 121.018 120.200 -0.203 0.000 2.085 127 E HA -0.139 4.211 4.350 0.000 0.000 0.194 127 E C 2.941 179.469 176.600 -0.119 0.000 0.994 127 E CA 1.131 57.423 56.400 -0.181 0.000 0.801 127 E CB -0.502 29.146 29.700 -0.087 0.000 0.743 127 E HN 0.404 nan 8.360 nan 0.000 0.453 128 A N 1.239 124.014 122.820 -0.076 0.000 1.930 128 A HA -0.109 4.211 4.320 0.000 0.000 0.217 128 A C 2.623 180.169 177.584 -0.063 0.000 1.175 128 A CA 1.196 53.200 52.037 -0.055 0.000 0.627 128 A CB -0.599 18.381 19.000 -0.034 0.000 0.815 128 A HN 0.119 nan 8.150 nan 0.000 0.443 129 V N -0.070 119.798 119.914 -0.077 0.000 2.343 129 V HA -0.262 3.858 4.120 0.000 0.000 0.247 129 V C 3.045 179.084 176.094 -0.092 0.000 1.051 129 V CA 1.910 64.164 62.300 -0.077 0.000 1.036 129 V CB -1.265 30.507 31.823 -0.085 0.000 0.654 129 V HN 0.610 nan 8.190 nan 0.000 0.451 130 A N -0.172 122.570 122.820 -0.130 0.000 1.902 130 A HA -0.292 4.028 4.320 0.000 0.000 0.217 130 A C 2.248 179.777 177.584 -0.091 0.000 1.181 130 A CA 2.125 54.082 52.037 -0.132 0.000 0.623 130 A CB -0.514 18.376 19.000 -0.184 0.000 0.818 130 A HN 0.631 nan 8.150 nan 0.000 0.443 131 E N -0.336 119.816 120.200 -0.080 0.000 2.077 131 E HA -0.250 4.100 4.350 0.000 0.000 0.193 131 E C 2.018 178.591 176.600 -0.044 0.000 0.989 131 E CA 1.698 58.064 56.400 -0.056 0.000 0.800 131 E CB -0.080 29.591 29.700 -0.048 0.000 0.746 131 E HN 0.412 nan 8.360 nan 0.000 0.452 132 K N 0.658 121.032 120.400 -0.043 0.000 2.057 132 K HA -0.075 4.245 4.320 0.000 0.000 0.206 132 K C 1.867 178.448 176.600 -0.030 0.000 1.050 132 K CA 1.326 57.595 56.287 -0.031 0.000 0.935 132 K CB -0.410 32.073 32.500 -0.028 0.000 0.715 132 K HN 0.230 nan 8.250 nan 0.000 0.439 133 I N -0.169 120.377 120.570 -0.040 0.000 2.163 133 I HA -0.308 3.862 4.170 0.000 0.000 0.243 133 I C 2.016 178.115 176.117 -0.030 0.000 1.085 133 I CA 1.141 62.419 61.300 -0.037 0.000 1.347 133 I CB -0.227 37.742 38.000 -0.051 0.000 1.044 133 I HN -0.051 nan 8.210 nan 0.000 0.408 134 V N 0.420 120.313 119.914 -0.035 0.000 2.295 134 V HA -0.295 3.825 4.120 0.000 0.000 0.246 134 V C 2.512 178.596 176.094 -0.017 0.000 1.049 134 V CA 2.035 64.319 62.300 -0.027 0.000 1.024 134 V CB -0.662 31.142 31.823 -0.032 0.000 0.648 134 V HN 0.489 nan 8.190 nan 0.000 0.447 135 E N 0.120 120.309 120.200 -0.019 0.000 2.085 135 E HA -0.225 4.125 4.350 0.000 0.000 0.194 135 E C 2.195 178.790 176.600 -0.008 0.000 0.994 135 E CA 1.478 57.870 56.400 -0.013 0.000 0.801 135 E CB -0.132 29.560 29.700 -0.014 0.000 0.743 135 E HN 0.569 nan 8.360 nan 0.000 0.453 136 L N 0.490 121.707 121.223 -0.009 0.000 2.275 136 L HA -0.138 4.202 4.340 0.000 0.000 0.215 136 L C 1.031 177.900 176.870 -0.001 0.000 1.119 136 L CA 0.636 55.473 54.840 -0.005 0.000 0.790 136 L CB -0.446 41.610 42.059 -0.006 0.000 0.919 136 L HN 0.234 nan 8.230 nan 0.000 0.443 137 N N 0.683 119.382 118.700 -0.002 0.000 2.727 137 N HA -0.229 4.511 4.740 0.000 0.000 0.249 137 N C -0.435 175.080 175.510 0.009 0.000 1.048 137 N CA 0.427 53.480 53.050 0.005 0.000 0.714 137 N CB -0.989 37.503 38.487 0.008 0.000 0.959 137 N HN 0.407 nan 8.380 nan 0.000 0.544 138 N N -0.186 118.517 118.700 0.005 0.000 2.380 138 N HA 0.368 5.108 4.740 0.000 0.000 0.290 138 N C -1.222 174.290 175.510 0.003 0.000 1.236 138 N CA -0.584 52.469 53.050 0.005 0.000 0.780 138 N CB 1.055 39.544 38.487 0.003 0.000 1.438 138 N HN 0.025 nan 8.380 nan 0.000 0.491 139 D N -0.101 120.300 120.400 0.001 0.000 2.400 139 D HA 0.171 4.811 4.640 0.000 0.000 0.238 139 D C -0.332 175.964 176.300 -0.007 0.000 1.157 139 D CA 0.339 54.337 54.000 -0.003 0.000 0.889 139 D CB 0.786 41.581 40.800 -0.008 0.000 1.199 139 D HN 0.102 nan 8.370 nan 0.000 0.436 140 V N 1.330 121.238 119.914 -0.010 0.000 2.680 140 V HA 0.467 4.587 4.120 0.000 0.000 0.309 140 V C -0.279 175.806 176.094 -0.015 0.000 1.052 140 V CA -0.877 61.413 62.300 -0.016 0.000 0.908 140 V CB 2.328 34.136 31.823 -0.025 0.000 1.001 140 V HN 0.280 nan 8.190 nan 0.000 0.431 141 V N 5.928 125.833 119.914 -0.015 0.000 2.577 141 V HA 0.582 4.702 4.120 0.000 0.000 0.303 141 V C -0.676 175.406 176.094 -0.020 0.000 1.042 141 V CA -0.368 61.925 62.300 -0.013 0.000 0.872 141 V CB 1.710 33.530 31.823 -0.006 0.000 0.998 141 V HN 0.762 nan 8.190 nan 0.000 0.423 142 I N 7.248 127.804 120.570 -0.023 0.000 2.297 142 I HA 0.328 4.498 4.170 0.000 0.000 0.291 142 I C -0.255 175.849 176.117 -0.021 0.000 1.033 142 I CA -0.549 60.732 61.300 -0.032 0.000 1.253 142 I CB 1.625 39.594 38.000 -0.051 0.000 1.396 142 I HN 0.306 nan 8.210 nan 0.000 0.476 143 V N 6.661 126.560 119.914 -0.024 0.000 2.304 143 V HA 0.159 4.279 4.120 0.000 0.000 0.262 143 V C 0.121 176.199 176.094 -0.026 0.000 1.061 143 V CA -0.699 61.587 62.300 -0.022 0.000 0.872 143 V CB 0.206 32.011 31.823 -0.031 0.000 1.077 143 V HN 0.628 nan 8.190 nan 0.000 0.480 144 N N 3.450 122.137 118.700 -0.020 0.000 2.483 144 N HA 0.264 5.004 4.740 0.000 0.000 0.264 144 N C 1.143 176.632 175.510 -0.035 0.000 1.197 144 N CA 0.397 53.430 53.050 -0.028 0.000 0.927 144 N CB 1.595 40.058 38.487 -0.040 0.000 1.065 144 N HN 0.663 nan 8.380 nan 0.000 0.461 145 A N 2.103 124.898 122.820 -0.042 0.000 1.930 145 A HA 0.260 4.580 4.320 0.000 0.000 0.217 145 A C 1.230 178.780 177.584 -0.055 0.000 1.175 145 A CA 1.326 53.331 52.037 -0.054 0.000 0.627 145 A CB -1.094 17.868 19.000 -0.063 0.000 0.815 145 A HN 0.946 nan 8.150 nan 0.000 0.443 146 G N -1.611 107.156 108.800 -0.056 0.000 2.645 146 G HA2 0.068 4.028 3.960 0.000 0.000 0.239 146 G HA3 0.068 4.028 3.960 0.000 0.000 0.239 146 G C 0.120 174.970 174.900 -0.083 0.000 1.331 146 G CA 0.496 45.568 45.100 -0.047 0.000 0.890 146 G HN 1.882 nan 8.290 nan 0.000 0.572 147 T N -3.921 110.609 114.554 -0.039 0.000 2.881 147 T HA 0.579 4.929 4.350 0.000 0.000 0.290 147 T C 0.064 174.853 174.700 0.148 0.000 1.000 147 T CA 0.432 62.512 62.100 -0.034 0.000 0.978 147 T CB 1.431 70.251 68.868 -0.080 0.000 0.997 147 T HN 1.932 nan 8.240 nan 0.000 0.443 148 Y N 1.590 121.868 120.300 -0.036 0.000 3.108 148 Y HA -0.169 4.381 4.550 0.000 0.000 0.208 148 Y C 1.602 177.503 175.900 0.001 0.000 1.245 148 Y CA 1.289 59.383 58.100 -0.008 0.000 1.171 148 Y CB -1.868 36.595 38.460 0.005 0.000 1.331 148 Y HN 1.694 nan 8.280 nan 0.000 0.534 149 G N -0.341 108.494 108.800 0.059 0.000 2.198 149 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 149 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 149 G C -0.178 174.766 174.900 0.074 0.000 1.025 149 G CA 0.382 45.513 45.100 0.051 0.000 0.769 149 G HN 0.460 nan 8.290 nan 0.000 0.507 150 E N -1.072 119.184 120.200 0.093 0.000 2.288 150 E HA 0.446 4.796 4.350 0.000 0.000 0.268 150 E C -0.194 176.499 176.600 0.156 0.000 0.885 150 E CA -1.292 55.182 56.400 0.124 0.000 0.767 150 E CB 1.551 31.328 29.700 0.128 0.000 1.220 150 E HN 0.152 nan 8.360 nan 0.000 0.427 151 F N 1.921 121.874 119.950 0.004 0.000 2.579 151 F HA -0.095 4.432 4.527 0.000 0.000 0.397 151 F C 0.189 175.995 175.800 0.010 0.000 1.027 151 F CA 0.909 58.902 58.000 -0.012 0.000 1.217 151 F CB 0.379 39.336 39.000 -0.072 0.000 0.986 151 F HN 0.119 nan 8.300 nan 0.000 0.551 152 S N 6.682 122.389 115.700 0.012 0.000 2.561 152 S HA 0.440 4.910 4.470 0.000 0.000 0.303 152 S C 1.047 175.708 174.600 0.101 0.000 1.110 152 S CA -0.851 57.423 58.200 0.123 0.000 1.034 152 S CB 0.940 64.173 63.200 0.055 0.000 1.010 152 S HN 0.700 nan 8.310 nan 0.000 0.482 153 I N 2.832 123.573 120.570 0.284 0.000 2.264 153 I HA -0.224 3.946 4.170 0.000 0.000 0.248 153 I C 2.233 178.551 176.117 0.336 0.000 1.111 153 I CA 1.497 63.024 61.300 0.378 0.000 1.382 153 I CB -0.183 38.027 38.000 0.350 0.000 1.060 153 I HN 0.762 nan 8.210 nan 0.000 0.418 154 D N 0.871 121.429 120.400 0.264 0.000 2.087 154 D HA -0.266 4.374 4.640 0.000 0.000 0.192 154 D C 1.537 177.953 176.300 0.193 0.000 0.993 154 D CA 1.853 56.003 54.000 0.250 0.000 0.828 154 D CB -0.916 40.048 40.800 0.273 0.000 0.968 154 D HN 0.279 nan 8.370 nan 0.000 0.448 155 D N -0.478 120.001 120.400 0.131 0.000 2.144 155 D HA -0.103 4.537 4.640 0.000 0.000 0.199 155 D C 1.852 178.203 176.300 0.085 0.000 0.984 155 D CA 0.421 54.466 54.000 0.075 0.000 0.834 155 D CB -0.647 40.162 40.800 0.015 0.000 0.955 155 D HN 0.204 nan 8.370 nan 0.000 0.465 156 F N 1.263 121.158 119.950 -0.091 0.000 2.102 156 F HA -0.069 4.458 4.527 0.000 0.000 0.298 156 F C 2.231 178.059 175.800 0.048 0.000 1.105 156 F CA 0.811 58.749 58.000 -0.104 0.000 1.239 156 F CB -0.302 38.563 39.000 -0.225 0.000 0.991 156 F HN -0.135 nan 8.300 nan 0.000 0.474 157 I N -1.070 119.636 120.570 0.227 0.000 2.315 157 I HA -0.314 3.856 4.170 0.000 0.000 0.248 157 I C 2.602 178.785 176.117 0.110 0.000 1.117 157 I CA 1.352 62.757 61.300 0.175 0.000 1.404 157 I CB -0.382 37.801 38.000 0.307 0.000 1.071 157 I HN 0.406 nan 8.210 nan 0.000 0.419 158 C N 0.390 119.750 119.300 0.100 0.000 2.413 158 C HA -0.173 4.287 4.460 0.000 0.000 0.276 158 C C 3.132 178.124 174.990 0.003 0.000 1.236 158 C CA 1.793 60.857 59.018 0.077 0.000 1.735 158 C CB -1.070 26.716 27.740 0.075 0.000 2.031 158 C HN 0.627 nan 8.230 nan 0.000 0.474 159 S N 0.537 116.199 115.700 -0.065 0.000 2.365 159 S HA -0.099 4.371 4.470 0.000 0.000 0.225 159 S C 2.026 176.514 174.600 -0.187 0.000 1.039 159 S CA 1.640 59.756 58.200 -0.139 0.000 1.033 159 S CB -0.988 62.095 63.200 -0.196 0.000 0.887 159 S HN 0.842 nan 8.310 nan 0.000 0.447 160 G N 0.429 109.103 108.800 -0.210 0.000 2.440 160 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 160 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 160 G C 1.270 176.018 174.900 -0.254 0.000 1.154 160 G CA 1.015 46.017 45.100 -0.164 0.000 0.767 160 G HN 0.544 nan 8.290 nan 0.000 0.552 161 Y N 1.355 121.317 120.300 -0.564 0.000 2.165 161 Y HA -0.079 4.471 4.550 0.000 0.000 0.286 161 Y C 2.474 178.029 175.900 -0.576 0.000 1.155 161 Y CA 1.258 58.713 58.100 -1.076 0.000 1.164 161 Y CB -0.285 37.741 38.460 -0.723 0.000 0.978 161 Y HN 0.215 nan 8.280 nan 0.000 0.513 162 I N -0.606 119.694 120.570 -0.450 0.000 2.353 162 I HA -0.267 3.903 4.170 0.000 0.000 0.248 162 I C 2.320 178.237 176.117 -0.334 0.000 1.119 162 I CA 1.157 62.188 61.300 -0.448 0.000 1.417 162 I CB -0.320 37.528 38.000 -0.254 0.000 1.078 162 I HN 0.180 nan 8.210 nan 0.000 0.421 163 I N 0.714 121.133 120.570 -0.251 0.000 2.163 163 I HA -0.356 3.814 4.170 0.000 0.000 0.243 163 I C 2.455 178.466 176.117 -0.176 0.000 1.085 163 I CA 1.542 62.736 61.300 -0.176 0.000 1.347 163 I CB -0.588 37.333 38.000 -0.133 0.000 1.044 163 I HN 0.350 nan 8.210 nan 0.000 0.408 164 N N 0.513 119.085 118.700 -0.213 0.000 2.104 164 N HA -0.213 4.527 4.740 0.000 0.000 0.190 164 N C 1.992 177.396 175.510 -0.176 0.000 1.024 164 N CA 1.813 54.775 53.050 -0.147 0.000 0.853 164 N CB -0.015 38.409 38.487 -0.106 0.000 1.008 164 N HN 0.396 nan 8.380 nan 0.000 0.424 165 C N 0.452 119.564 119.300 -0.312 0.000 2.435 165 C HA 0.052 4.512 4.460 0.000 0.000 0.279 165 C C 1.707 176.585 174.990 -0.186 0.000 1.321 165 C CA -0.272 58.574 59.018 -0.287 0.000 1.752 165 C CB -0.704 26.763 27.740 -0.455 0.000 1.959 165 C HN 0.123 nan 8.230 nan 0.000 0.500 172 K N 2.045 122.325 120.400 -0.199 0.000 2.686 172 K HA 0.413 4.733 4.320 0.000 0.000 0.244 172 K C -0.625 175.833 176.600 -0.236 0.000 1.262 172 K CA 0.093 56.158 56.287 -0.369 0.000 1.199 172 K CB -0.690 31.774 32.500 -0.060 0.000 1.428 172 K HN 0.369 nan 8.250 nan 0.000 0.247 173 L N 0.544 121.623 121.223 -0.240 0.000 2.370 173 L HA 0.402 4.742 4.340 0.000 0.000 0.266 173 L C -0.455 176.396 176.870 -0.032 0.000 1.002 173 L CA -0.780 54.014 54.840 -0.078 0.000 0.818 173 L CB 2.224 44.243 42.059 -0.067 0.000 1.325 173 L HN 0.307 nan 8.230 nan 0.000 0.418 174 E N 3.216 123.433 120.200 0.029 0.000 2.279 174 E HA 0.415 4.765 4.350 0.000 0.000 0.252 174 E C -1.585 175.027 176.600 0.019 0.000 0.894 174 E CA -0.520 55.904 56.400 0.040 0.000 0.785 174 E CB 1.339 31.084 29.700 0.076 0.000 1.237 174 E HN 0.472 nan 8.360 nan 0.000 0.418 175 L N 3.623 124.853 121.223 0.011 0.000 2.350 175 L HA 0.352 4.692 4.340 0.000 0.000 0.275 175 L C 1.052 177.933 176.870 0.018 0.000 1.099 175 L CA -0.735 54.111 54.840 0.009 0.000 0.808 175 L CB 1.175 43.238 42.059 0.006 0.000 1.149 175 L HN 0.639 nan 8.230 nan 0.000 0.442 176 T N -2.479 112.088 114.554 0.021 0.000 2.748 176 T HA 0.024 4.374 4.350 0.000 0.000 0.304 176 T C 0.708 175.435 174.700 0.044 0.000 1.041 176 T CA -0.585 61.534 62.100 0.032 0.000 1.033 176 T CB 0.933 69.824 68.868 0.037 0.000 0.995 176 T HN 0.510 nan 8.240 nan 0.000 0.536 177 D N 0.772 121.203 120.400 0.052 0.000 2.178 177 D HA 0.000 4.640 4.640 0.000 0.000 0.201 177 D C 2.317 178.683 176.300 0.110 0.000 0.980 177 D CA 1.582 55.621 54.000 0.065 0.000 0.842 177 D CB -0.738 40.096 40.800 0.057 0.000 0.948 177 D HN 0.734 nan 8.370 nan 0.000 0.472 178 A N 0.754 123.653 122.820 0.131 0.000 1.902 178 A HA -0.051 4.269 4.320 0.000 0.000 0.217 178 A C 2.274 179.965 177.584 0.177 0.000 1.181 178 A CA 2.166 54.334 52.037 0.219 0.000 0.623 178 A CB -0.738 18.387 19.000 0.208 0.000 0.818 178 A HN 0.240 nan 8.150 nan 0.000 0.443 179 A N -1.138 121.727 122.820 0.075 0.000 1.873 179 A HA -0.055 4.265 4.320 0.000 0.000 0.215 179 A C 2.299 179.882 177.584 -0.003 0.000 1.186 179 A CA 2.216 54.251 52.037 -0.004 0.000 0.616 179 A CB -1.370 17.624 19.000 -0.010 0.000 0.823 179 A HN 0.408 nan 8.150 nan 0.000 0.442 180 T N 0.198 114.775 114.554 0.038 0.000 2.699 180 T HA -0.163 4.187 4.350 0.000 0.000 0.268 180 T C 1.977 176.736 174.700 0.100 0.000 1.036 180 T CA 2.163 64.295 62.100 0.054 0.000 1.147 180 T CB -0.607 68.288 68.868 0.046 0.000 0.862 180 T HN 0.598 nan 8.240 nan 0.000 0.446 181 T N 1.766 116.407 114.554 0.146 0.000 2.777 181 T HA 0.052 4.402 4.350 0.000 0.000 0.266 181 T C 2.419 177.262 174.700 0.240 0.000 1.040 181 T CA 1.027 63.285 62.100 0.262 0.000 1.141 181 T CB -0.543 68.551 68.868 0.376 0.000 0.868 181 T HN 0.435 nan 8.240 nan 0.000 0.444 182 A N 1.598 124.346 122.820 -0.121 0.000 1.883 182 A HA -0.181 4.139 4.320 0.000 0.000 0.217 182 A C 2.351 179.811 177.584 -0.208 0.000 1.186 182 A CA 1.592 53.202 52.037 -0.712 0.000 0.624 182 A CB -0.716 17.626 19.000 -1.097 0.000 0.822 182 A HN 0.380 nan 8.150 nan 0.000 0.444 183 Q N -1.476 118.281 119.800 -0.071 0.000 2.124 183 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 183 Q C 1.889 177.961 176.000 0.120 0.000 0.977 183 Q CA 2.123 57.949 55.803 0.039 0.000 0.850 183 Q CB -0.384 28.373 28.738 0.031 0.000 0.901 183 Q HN 0.789 nan 8.270 nan 0.000 0.429 184 Y N 0.482 120.790 120.300 0.013 0.000 2.181 184 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 184 Y C 2.131 178.011 175.900 -0.033 0.000 1.146 184 Y CA 1.517 59.621 58.100 0.008 0.000 1.164 184 Y CB -0.278 38.196 38.460 0.023 0.000 0.982 184 Y HN -0.093 nan 8.280 nan 0.000 0.515 185 V N -0.036 119.850 119.914 -0.046 0.000 2.343 185 V HA -0.308 3.812 4.120 0.000 0.000 0.247 185 V C 2.095 177.990 176.094 -0.332 0.000 1.051 185 V CA 2.237 64.383 62.300 -0.258 0.000 1.036 185 V CB -1.129 30.685 31.823 -0.015 0.000 0.654 185 V HN 0.626 nan 8.190 nan 0.000 0.451 186 Y N 1.435 121.607 120.300 -0.213 0.000 2.114 186 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 186 Y C 2.672 178.474 175.900 -0.163 0.000 1.143 186 Y CA 2.354 60.365 58.100 -0.148 0.000 1.135 186 Y CB -0.365 38.063 38.460 -0.053 0.000 0.980 186 Y HN 0.111 nan 8.280 nan 0.000 0.499 187 K N -0.284 119.968 120.400 -0.246 0.000 2.113 187 K HA -0.190 4.130 4.320 0.000 0.000 0.208 187 K C 1.474 177.825 176.600 -0.415 0.000 1.047 187 K CA 2.055 58.171 56.287 -0.284 0.000 0.928 187 K CB -0.501 31.953 32.500 -0.076 0.000 0.716 187 K HN 0.573 nan 8.250 nan 0.000 0.446 188 T N -1.706 112.547 114.554 -0.501 0.000 3.144 188 T HA 0.149 4.499 4.350 0.000 0.000 0.249 188 T C 0.330 174.805 174.700 -0.374 0.000 1.089 188 T CA -0.299 61.530 62.100 -0.450 0.000 0.989 188 T CB -0.039 68.469 68.868 -0.600 0.000 0.992 188 T HN 0.132 nan 8.240 nan 0.000 0.540 189 N N 0.943 119.383 118.700 -0.434 0.000 2.635 189 N HA 0.126 4.866 4.740 0.000 0.000 0.252 189 N C -0.084 175.178 175.510 -0.413 0.000 1.589 189 N CA -0.068 52.794 53.050 -0.314 0.000 0.828 189 N CB 1.068 39.400 38.487 -0.259 0.000 1.403 189 N HN 0.342 nan 8.380 nan 0.000 0.518 190 E N 0.748 120.634 120.200 -0.523 0.000 2.204 190 E HA -0.178 4.172 4.350 0.000 0.000 0.195 190 E C 1.450 177.890 176.600 -0.267 0.000 0.990 190 E CA 1.210 57.203 56.400 -0.679 0.000 0.821 190 E CB 0.223 29.668 29.700 -0.426 0.000 0.750 190 E HN 0.446 nan 8.360 nan 0.000 0.477 191 D N 0.207 120.505 120.400 -0.170 0.000 2.312 191 D HA -0.155 4.485 4.640 0.000 0.000 0.211 191 D C 1.461 177.717 176.300 -0.072 0.000 0.964 191 D CA 0.681 54.622 54.000 -0.098 0.000 0.877 191 D CB 0.094 40.851 40.800 -0.071 0.000 0.924 191 D HN 0.337 nan 8.370 nan 0.000 0.515 192 I N -0.333 120.215 120.570 -0.037 0.000 4.519 192 I HA -0.521 3.649 4.170 0.000 0.000 0.056 192 I C 2.119 178.286 176.117 0.083 0.000 0.610 192 I CA 2.039 63.366 61.300 0.045 0.000 0.951 192 I CB -1.196 36.805 38.000 0.001 0.000 0.858 192 I HN 0.009 nan 8.210 nan 0.000 0.164 193 K N 0.674 121.080 120.400 0.009 0.000 2.066 193 K HA -0.289 4.031 4.320 0.000 0.000 0.221 193 K C 1.852 178.525 176.600 0.122 0.000 1.056 193 K CA 2.615 58.936 56.287 0.057 0.000 0.950 193 K CB -0.620 31.863 32.500 -0.027 0.000 0.726 193 K HN 0.723 nan 8.250 nan 0.000 0.456 194 G N -0.022 108.807 108.800 0.047 0.000 2.418 194 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 194 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 194 G C 1.317 176.154 174.900 -0.105 0.000 1.158 194 G CA 0.600 45.685 45.100 -0.025 0.000 0.771 194 G HN 0.289 nan 8.290 nan 0.000 0.545 195 F N 0.788 120.693 119.950 -0.076 0.000 2.416 195 F HA 0.129 4.656 4.527 0.000 0.000 0.296 195 F C 2.536 178.326 175.800 -0.017 0.000 1.099 195 F CA 0.370 58.380 58.000 0.017 0.000 1.427 195 F CB 0.205 39.282 39.000 0.128 0.000 1.079 195 F HN -0.020 nan 8.300 nan 0.000 0.536 196 V N 0.401 120.342 119.914 0.045 0.000 2.594 196 V HA -0.282 3.838 4.120 0.000 0.000 0.253 196 V C 2.114 177.987 176.094 -0.368 0.000 1.069 196 V CA 1.634 63.944 62.300 0.016 0.000 1.082 196 V CB -0.726 31.258 31.823 0.269 0.000 0.680 196 V HN 0.242 nan 8.190 nan 0.000 0.469 197 K N -0.653 119.288 120.400 -0.765 0.000 2.360 197 K HA -0.175 4.145 4.320 0.000 0.000 0.201 197 K C 1.724 177.793 176.600 -0.886 0.000 1.046 197 K CA 1.418 56.880 56.287 -1.376 0.000 0.940 197 K CB -0.221 31.564 32.500 -1.191 0.000 0.748 197 K HN 0.549 nan 8.250 nan 0.000 0.465 198 Y N 0.258 120.299 120.300 -0.433 0.000 2.523 198 Y HA 0.180 4.730 4.550 0.000 0.000 0.279 198 Y C 1.012 176.806 175.900 -0.177 0.000 1.139 198 Y CA -0.648 57.259 58.100 -0.323 0.000 1.296 198 Y CB -0.309 37.866 38.460 -0.476 0.000 1.045 198 Y HN -0.093 nan 8.280 nan 0.000 0.538 199 A N 1.144 123.963 122.820 -0.001 0.000 2.477 199 A HA 0.419 4.739 4.320 0.000 0.000 0.246 199 A C 1.783 179.456 177.584 0.148 0.000 1.078 199 A CA 0.392 52.501 52.037 0.120 0.000 0.770 199 A CB 0.219 19.332 19.000 0.190 0.000 1.011 199 A HN 0.446 nan 8.150 nan 0.000 0.494 200 K N 0.959 121.449 120.400 0.151 0.000 2.063 200 K HA -0.217 4.103 4.320 0.000 0.000 0.208 200 K C 1.843 178.544 176.600 0.169 0.000 1.048 200 K CA 2.517 58.883 56.287 0.131 0.000 0.928 200 K CB -1.106 31.459 32.500 0.107 0.000 0.713 200 K HN 1.020 nan 8.250 nan 0.000 0.442 201 H N -1.248 117.883 119.070 0.102 0.000 2.387 201 H HA -0.115 4.441 4.556 0.000 0.000 0.299 201 H C 1.881 177.253 175.328 0.073 0.000 1.090 201 H CA 1.928 58.036 56.048 0.099 0.000 1.332 201 H CB -0.495 29.345 29.762 0.130 0.000 1.386 201 H HN 0.619 nan 8.280 nan 0.000 0.516 202 Y N 0.969 121.228 120.300 -0.069 0.000 2.207 202 Y HA -0.264 4.286 4.550 0.000 0.000 0.287 202 Y C 2.560 178.321 175.900 -0.232 0.000 1.156 202 Y CA 2.934 60.895 58.100 -0.231 0.000 1.182 202 Y CB -0.557 37.753 38.460 -0.251 0.000 0.979 202 Y HN 0.314 nan 8.280 nan 0.000 0.521 203 K N 0.583 120.944 120.400 -0.064 0.000 2.097 203 K HA -0.139 4.181 4.320 0.000 0.000 0.206 203 K C 2.047 178.533 176.600 -0.189 0.000 1.049 203 K CA 1.646 57.860 56.287 -0.122 0.000 0.933 203 K CB -0.846 31.646 32.500 -0.013 0.000 0.717 203 K HN 0.398 nan 8.250 nan 0.000 0.442 204 R N 0.133 120.529 120.500 -0.172 0.000 2.066 204 R HA 0.055 4.395 4.340 0.000 0.000 0.232 204 R C 1.183 177.336 176.300 -0.245 0.000 1.131 204 R CA 0.614 56.615 56.100 -0.165 0.000 0.955 204 R CB -0.567 29.679 30.300 -0.089 0.000 0.851 204 R HN 0.431 nan 8.270 nan 0.000 0.432 208 L N 1.495 122.660 121.223 -0.098 0.000 2.591 208 L HA 0.322 4.662 4.340 0.000 0.000 0.228 208 L C 1.346 178.183 176.870 -0.056 0.000 1.133 208 L CA 0.849 55.650 54.840 -0.064 0.000 0.880 208 L CB 0.248 42.274 42.059 -0.054 0.000 1.033 208 L HN 0.482 nan 8.230 nan 0.000 0.450 209 G N 0.649 109.405 108.800 -0.074 0.000 2.160 209 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 209 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 209 G C 0.401 175.276 174.900 -0.041 0.000 1.022 209 G CA -0.026 45.041 45.100 -0.055 0.000 0.741 209 G HN 0.326 nan 8.290 nan 0.000 0.508 210 L N -0.182 121.007 121.223 -0.058 0.000 2.851 210 L HA 0.274 4.614 4.340 0.000 0.000 0.237 210 L C 2.219 179.107 176.870 0.030 0.000 1.257 210 L CA 0.079 54.911 54.840 -0.014 0.000 1.061 210 L CB 0.150 42.199 42.059 -0.017 0.000 1.372 210 L HN 0.253 nan 8.230 nan 0.000 0.493 211 K N 0.907 121.320 120.400 0.022 0.000 2.059 211 K HA -0.210 4.110 4.320 0.000 0.000 0.212 211 K C 1.860 178.559 176.600 0.166 0.000 1.050 211 K CA 1.435 57.786 56.287 0.107 0.000 0.927 211 K CB 0.227 32.768 32.500 0.068 0.000 0.714 211 K HN 0.293 nan 8.250 nan 0.000 0.447 212 K N 0.699 121.158 120.400 0.098 0.000 2.009 212 K HA -0.170 4.150 4.320 0.000 0.000 0.210 212 K C 1.790 178.463 176.600 0.121 0.000 1.049 212 K CA 1.656 57.996 56.287 0.087 0.000 0.929 212 K CB -0.384 32.139 32.500 0.040 0.000 0.714 212 K HN 0.285 nan 8.250 nan 0.000 0.440 213 D N 0.449 120.920 120.400 0.118 0.000 2.123 213 D HA -0.166 4.474 4.640 0.000 0.000 0.196 213 D C 1.754 178.195 176.300 0.236 0.000 0.992 213 D CA 0.819 54.913 54.000 0.156 0.000 0.833 213 D CB -0.375 40.499 40.800 0.124 0.000 0.954 213 D HN 0.098 nan 8.370 nan 0.000 0.455 214 F N 2.016 122.016 119.950 0.083 0.000 2.095 214 F HA -0.161 4.366 4.527 0.000 0.000 0.298 214 F C 2.116 177.980 175.800 0.107 0.000 1.104 214 F CA 1.531 59.588 58.000 0.094 0.000 1.232 214 F CB -0.270 38.774 39.000 0.074 0.000 0.987 214 F HN -0.087 nan 8.300 nan 0.000 0.475 215 E N -1.361 118.763 120.200 -0.125 0.000 2.150 215 E HA -0.248 4.102 4.350 0.000 0.000 0.193 215 E C 2.020 178.534 176.600 -0.144 0.000 0.985 215 E CA 1.342 57.585 56.400 -0.262 0.000 0.814 215 E CB -0.526 29.141 29.700 -0.054 0.000 0.752 215 E HN 0.639 nan 8.360 nan 0.000 0.466 216 Y N 0.624 120.860 120.300 -0.108 0.000 2.163 216 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 216 Y C 2.148 178.003 175.900 -0.076 0.000 1.136 216 Y CA 1.243 59.303 58.100 -0.068 0.000 1.147 216 Y CB -0.347 38.101 38.460 -0.020 0.000 0.987 216 Y HN 0.014 nan 8.280 nan 0.000 0.509 217 C N -0.576 118.715 119.300 -0.015 0.000 2.422 217 C HA -0.132 4.328 4.460 0.000 0.000 0.286 217 C C 2.631 177.515 174.990 -0.176 0.000 1.412 217 C CA 0.965 59.938 59.018 -0.074 0.000 1.786 217 C CB -2.009 25.789 27.740 0.097 0.000 1.835 217 C HN 0.738 nan 8.230 nan 0.000 0.533 218 C N 0.462 119.602 119.300 -0.266 0.000 2.626 218 C HA 0.068 4.528 4.460 0.000 0.000 0.266 218 C C 1.051 175.879 174.990 -0.270 0.000 1.317 218 C CA -0.103 58.746 59.018 -0.282 0.000 1.716 218 C CB -1.400 26.093 27.740 -0.411 0.000 1.819 218 C HN 0.551 nan 8.230 nan 0.000 0.578 219 K N 2.135 122.357 120.400 -0.297 0.000 2.379 219 K HA 0.171 4.491 4.320 0.000 0.000 0.284 219 K C -0.080 176.384 176.600 -0.227 0.000 1.044 219 K CA 0.393 56.524 56.287 -0.261 0.000 0.974 219 K CB 0.630 32.952 32.500 -0.297 0.000 0.962 219 K HN 0.421 nan 8.250 nan 0.000 0.474 220 K N 1.944 122.235 120.400 -0.182 0.000 2.218 220 K HA -0.028 4.292 4.320 0.000 0.000 0.276 220 K C -0.063 176.520 176.600 -0.027 0.000 1.022 220 K CA -0.143 56.070 56.287 -0.123 0.000 0.946 220 K CB 0.504 32.926 32.500 -0.130 0.000 1.000 220 K HN 0.620 nan 8.250 nan 0.000 0.468 221 D N 2.021 122.450 120.400 0.049 0.000 2.708 221 D HA -0.178 4.462 4.640 0.000 0.000 0.236 221 D C 0.248 176.547 176.300 -0.002 0.000 1.146 221 D CA 0.879 54.905 54.000 0.045 0.000 0.662 221 D CB -0.929 39.916 40.800 0.075 0.000 1.059 221 D HN 0.632 nan 8.370 nan 0.000 0.428 222 I N -3.789 116.761 120.570 -0.033 0.000 3.968 222 I HA 0.223 4.393 4.170 0.000 0.000 0.328 222 I C 0.108 176.216 176.117 -0.015 0.000 1.290 222 I CA -0.382 60.897 61.300 -0.034 0.000 1.163 222 I CB 0.484 38.443 38.000 -0.068 0.000 1.024 222 I HN -0.069 nan 8.210 nan 0.000 0.413 223 V N 2.834 122.741 119.914 -0.012 0.000 2.448 223 V HA 0.388 4.508 4.120 0.000 0.000 0.295 223 V C 0.397 176.489 176.094 -0.002 0.000 1.025 223 V CA -0.658 61.642 62.300 0.000 0.000 0.859 223 V CB 1.687 33.513 31.823 0.005 0.000 0.988 223 V HN 0.142 nan 8.190 nan 0.000 0.431 224 K N 2.962 123.361 120.400 -0.001 0.000 2.387 224 K HA 0.332 4.652 4.320 0.000 0.000 0.198 224 K C -0.189 176.407 176.600 -0.007 0.000 1.022 224 K CA -0.030 56.254 56.287 -0.006 0.000 1.128 224 K CB 0.293 32.790 32.500 -0.005 0.000 0.853 224 K HN 0.449 nan 8.250 nan 0.000 0.523 225 L N 0.699 121.920 121.223 -0.004 0.000 2.325 225 L HA 0.244 4.584 4.340 0.000 0.000 0.279 225 L C -0.578 176.288 176.870 -0.006 0.000 1.054 225 L CA -0.555 54.283 54.840 -0.004 0.000 0.804 225 L CB 1.695 43.754 42.059 0.001 0.000 1.200 225 L HN -0.253 nan 8.230 nan 0.000 0.436 226 V N 5.269 125.179 119.914 -0.007 0.000 2.289 226 V HA 0.341 4.461 4.120 0.000 0.000 0.272 226 V C -2.112 173.982 176.094 -0.001 0.000 1.026 226 V CA -1.484 60.812 62.300 -0.008 0.000 0.807 226 V CB 0.804 32.619 31.823 -0.014 0.000 1.044 226 V HN 0.682 nan 8.190 nan 0.000 0.443 227 P HA 0.215 nan 4.420 nan 0.000 0.268 227 P C -0.649 176.666 177.300 0.024 0.000 1.208 227 P CA 0.034 63.140 63.100 0.011 0.000 0.777 227 P CB 0.552 32.258 31.700 0.011 0.000 0.875 228 Q N 1.417 121.237 119.800 0.034 0.000 2.285 228 Q HA 0.346 4.686 4.340 0.000 0.000 0.269 228 Q C -1.858 174.191 176.000 0.082 0.000 1.030 228 Q CA -0.852 54.983 55.803 0.053 0.000 0.788 228 Q CB 1.115 29.869 28.738 0.026 0.000 1.266 228 Q HN 0.432 nan 8.270 nan 0.000 0.438 229 Y N 2.789 123.084 120.300 -0.009 0.000 2.336 229 Y HA 0.533 5.083 4.550 0.000 0.000 0.335 229 Y C -1.137 174.762 175.900 -0.001 0.000 1.046 229 Y CA 0.424 58.520 58.100 -0.005 0.000 1.198 229 Y CB 1.334 39.790 38.460 -0.007 0.000 1.182 229 Y HN 0.559 nan 8.280 nan 0.000 0.502 230 T N 6.529 120.795 114.554 -0.480 0.000 3.237 230 T HA 0.168 4.518 4.350 0.000 0.000 0.319 230 T C -1.210 173.242 174.700 -0.412 0.000 1.037 230 T CA -1.081 60.832 62.100 -0.311 0.000 1.048 230 T CB 0.576 69.367 68.868 -0.127 0.000 1.081 230 T HN 0.752 nan 8.240 nan 0.000 0.455 231 N N 1.872 120.381 118.700 -0.318 0.000 2.725 231 N HA -0.224 4.516 4.740 0.000 0.000 0.251 231 N C 1.090 176.427 175.510 -0.287 0.000 1.031 231 N CA 1.541 54.462 53.050 -0.214 0.000 0.720 231 N CB -1.423 36.994 38.487 -0.117 0.000 0.930 231 N HN 1.481 nan 8.380 nan 0.000 0.543 232 G N -1.164 107.317 108.800 -0.533 0.000 2.168 232 G HA2 -0.328 3.632 3.960 0.000 0.000 0.263 232 G HA3 -0.328 3.632 3.960 0.000 0.000 0.263 232 G C -0.186 174.562 174.900 -0.252 0.000 0.977 232 G CA 0.953 45.892 45.100 -0.269 0.000 0.659 232 G HN 0.623 nan 8.290 nan 0.000 0.533 233 E N -0.883 119.041 120.200 -0.458 0.000 2.343 233 E HA 0.663 5.013 4.350 0.000 0.000 0.270 233 E C -0.358 176.130 176.600 -0.187 0.000 0.895 233 E CA -0.986 55.297 56.400 -0.194 0.000 0.767 233 E CB 1.945 31.581 29.700 -0.106 0.000 1.248 233 E HN 0.245 nan 8.360 nan 0.000 0.440 234 I N 3.382 123.932 120.570 -0.034 0.000 2.378 234 I HA 0.380 4.550 4.170 0.000 0.000 0.291 234 I C -0.571 175.537 176.117 -0.014 0.000 0.992 234 I CA -0.479 60.828 61.300 0.011 0.000 1.154 234 I CB 0.634 38.676 38.000 0.070 0.000 1.315 234 I HN 0.233 nan 8.210 nan 0.000 0.448 235 L N 0.000 121.215 121.223 -0.014 0.000 2.949 235 L HA 0.000 4.340 4.340 0.000 0.000 0.249 235 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 235 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502