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 2fze_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANEVIKCKAA VAWEAGKPLS IEEIEVAPPK AHEVRIKIIA TAVCHTDAYT DATA SEQUENCE LSGADPEGCF PVILGHEGAG IVESVGEGVT KLKAGDTVIP LYIPQCGECK DATA SEQUENCE FCLNPKTNLC QKIRVTQGKG LMPDGTSRFT CKGKTILHYM GTSTFSEYTV DATA SEQUENCE VADISVAKID PLAPLDKVCL LGCGISTGYG AAVNTAKLEP GSVCAVFGLG DATA SEQUENCE GVGLAVIMGC KVAGASRIIG VDINKDKFAR AKEFGATECI NPQDFSKPIQ DATA SEQUENCE EVLIEMTDGG VDYSFECIGN VKVMRAALEA CHKGWGVSVV VGVAASGEEI DATA SEQUENCE ATRPFQLVTG RTWKGTAFGG WKSVESVPKL VSEYMSKKIK VDEFVTHNLS DATA SEQUENCE FDEINKAFEL MHSGKSIRTV VKI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 N N 1.923 120.608 118.700 -0.024 0.000 2.430 2 N HA 0.342 5.083 4.740 0.000 0.000 0.265 2 N C -0.569 174.921 175.510 -0.033 0.000 1.100 2 N CA 0.027 53.059 53.050 -0.031 0.000 0.961 2 N CB 0.835 39.304 38.487 -0.030 0.000 1.075 2 N HN 0.547 nan 8.380 nan 0.000 0.478 3 E N 0.513 120.688 120.200 -0.041 0.000 2.267 3 E HA 0.329 4.679 4.350 0.000 0.000 0.258 3 E C 0.029 176.599 176.600 -0.050 0.000 1.074 3 E CA -0.863 55.513 56.400 -0.039 0.000 0.915 3 E CB 1.468 31.146 29.700 -0.037 0.000 1.186 3 E HN 0.099 nan 8.360 nan 0.000 0.439 4 V N 1.741 121.633 119.914 -0.037 0.000 2.637 4 V HA 0.083 4.204 4.120 0.000 0.000 0.296 4 V C 0.561 176.622 176.094 -0.056 0.000 1.046 4 V CA 0.242 62.522 62.300 -0.034 0.000 1.066 4 V CB 0.224 32.041 31.823 -0.011 0.000 0.968 4 V HN 0.402 nan 8.190 nan 0.000 0.483 5 I N 5.077 125.603 120.570 -0.074 0.000 2.377 5 I HA 0.387 4.557 4.170 0.000 0.000 0.293 5 I C 0.060 176.155 176.117 -0.037 0.000 0.987 5 I CA -0.587 60.638 61.300 -0.125 0.000 1.185 5 I CB 1.462 39.273 38.000 -0.314 0.000 1.341 5 I HN 0.532 nan 8.210 nan 0.000 0.455 6 K N 6.317 126.707 120.400 -0.017 0.000 2.263 6 K HA 0.549 4.869 4.320 0.000 0.000 0.272 6 K C -0.786 175.857 176.600 0.072 0.000 1.033 6 K CA -0.480 55.830 56.287 0.038 0.000 0.884 6 K CB 1.289 33.810 32.500 0.034 0.000 1.107 6 K HN 0.766 nan 8.250 nan 0.000 0.460 7 C N -0.033 119.339 119.300 0.120 0.000 3.311 7 C HA 0.548 5.008 4.460 0.000 0.000 0.366 7 C C -1.166 173.923 174.990 0.166 0.000 1.694 7 C CA -1.271 57.854 59.018 0.178 0.000 1.244 7 C CB 0.941 28.869 27.740 0.313 0.000 2.038 7 C HN 0.688 nan 8.230 nan 0.000 0.436 8 K N 0.713 121.232 120.400 0.198 0.000 2.118 8 K HA 0.814 5.134 4.320 0.000 0.000 0.254 8 K C -0.434 176.337 176.600 0.285 0.000 0.961 8 K CA 0.050 56.465 56.287 0.213 0.000 0.876 8 K CB 1.911 34.565 32.500 0.257 0.000 1.077 8 K HN 1.121 nan 8.250 nan 0.000 0.440 9 A N 0.602 123.546 122.820 0.207 0.000 2.594 9 A HA 0.656 4.976 4.320 0.000 0.000 0.295 9 A C -1.644 175.944 177.584 0.007 0.000 1.071 9 A CA -0.810 51.353 52.037 0.209 0.000 0.685 9 A CB 1.618 20.606 19.000 -0.021 0.000 1.285 9 A HN 0.659 nan 8.150 nan 0.000 0.405 10 A N 1.242 124.080 122.820 0.030 0.000 2.391 10 A HA 0.570 4.891 4.320 0.000 0.000 0.316 10 A C -0.244 177.256 177.584 -0.140 0.000 1.381 10 A CA -0.239 51.695 52.037 -0.172 0.000 0.998 10 A CB -0.484 18.400 19.000 -0.194 0.000 1.147 10 A HN 1.201 nan 8.150 nan 0.000 0.545 11 V N 2.204 121.955 119.914 -0.271 0.000 2.509 11 V HA 0.506 4.626 4.120 0.000 0.000 0.284 11 V C 0.788 176.637 176.094 -0.409 0.000 1.047 11 V CA -0.099 61.927 62.300 -0.456 0.000 0.952 11 V CB 1.427 32.734 31.823 -0.860 0.000 0.988 11 V HN 0.952 nan 8.190 nan 0.000 0.469 12 A N 4.182 126.828 122.820 -0.289 0.000 2.478 12 A HA 0.364 4.684 4.320 0.000 0.000 0.327 12 A C 0.298 177.894 177.584 0.019 0.000 1.431 12 A CA -0.468 51.532 52.037 -0.062 0.000 1.014 12 A CB -0.197 18.861 19.000 0.098 0.000 1.143 12 A HN 1.005 nan 8.150 nan 0.000 0.532 13 W N 1.388 122.717 121.300 0.048 0.000 2.436 13 W HA 0.103 4.763 4.660 0.000 0.000 0.284 13 W C 1.155 177.669 176.519 -0.008 0.000 1.225 13 W CA 1.144 58.508 57.345 0.033 0.000 1.271 13 W CB 0.468 29.912 29.460 -0.028 0.000 1.114 13 W HN 0.728 nan 8.180 nan 0.000 0.559 14 E N -1.227 118.976 120.200 0.006 0.000 2.401 14 E HA 0.455 4.805 4.350 0.000 0.000 0.280 14 E C -1.030 174.989 176.600 -0.968 0.000 1.039 14 E CA -0.776 55.319 56.400 -0.509 0.000 0.814 14 E CB 1.010 30.574 29.700 -0.226 0.000 1.275 14 E HN -0.164 nan 8.360 nan 0.000 0.448 15 A N 0.744 122.674 122.820 -1.484 0.000 2.483 15 A HA 0.479 4.799 4.320 0.000 0.000 0.238 15 A C 1.162 178.497 177.584 -0.415 0.000 1.070 15 A CA 1.003 52.471 52.037 -0.948 0.000 0.770 15 A CB -0.430 18.186 19.000 -0.640 0.000 1.008 15 A HN 1.378 nan 8.150 nan 0.000 0.497 16 G N 0.494 109.141 108.800 -0.255 0.000 2.168 16 G HA2 -0.206 3.754 3.960 0.000 0.000 0.263 16 G HA3 -0.206 3.754 3.960 0.000 0.000 0.263 16 G C 0.193 175.000 174.900 -0.155 0.000 0.977 16 G CA 0.868 45.866 45.100 -0.171 0.000 0.659 16 G HN 0.759 nan 8.290 nan 0.000 0.533 17 K N 0.438 120.735 120.400 -0.172 0.000 2.281 17 K HA 0.610 4.930 4.320 0.000 0.000 0.242 17 K C -2.202 174.312 176.600 -0.142 0.000 0.971 17 K CA -1.986 54.223 56.287 -0.130 0.000 0.834 17 K CB 1.959 34.399 32.500 -0.099 0.000 1.181 17 K HN 0.111 nan 8.250 nan 0.000 0.435 18 P HA 0.218 nan 4.420 nan 0.000 0.274 18 P C -0.149 177.062 177.300 -0.148 0.000 1.256 18 P CA -0.425 62.574 63.100 -0.167 0.000 0.795 18 P CB 0.593 32.223 31.700 -0.117 0.000 1.038 19 L N 0.238 121.339 121.223 -0.203 0.000 2.436 19 L HA 0.295 4.635 4.340 0.000 0.000 0.265 19 L C 1.045 177.842 176.870 -0.121 0.000 1.168 19 L CA -0.064 54.676 54.840 -0.167 0.000 0.815 19 L CB 0.622 42.559 42.059 -0.202 0.000 1.109 19 L HN 0.396 nan 8.230 nan 0.000 0.462 20 S N 2.716 118.358 115.700 -0.096 0.000 2.519 20 S HA 0.477 4.947 4.470 0.000 0.000 0.309 20 S C -0.353 174.181 174.600 -0.110 0.000 1.100 20 S CA -0.805 57.373 58.200 -0.036 0.000 1.059 20 S CB 0.671 63.976 63.200 0.176 0.000 1.008 20 S HN 0.334 nan 8.310 nan 0.000 0.478 21 I N 5.284 125.763 120.570 -0.152 0.000 2.494 21 I HA 0.313 4.483 4.170 0.000 0.000 0.289 21 I C 0.615 176.697 176.117 -0.058 0.000 1.106 21 I CA 0.328 61.505 61.300 -0.204 0.000 1.369 21 I CB -0.197 37.647 38.000 -0.260 0.000 1.410 21 I HN 0.662 nan 8.210 nan 0.000 0.523 22 E N 5.283 125.465 120.200 -0.029 0.000 2.320 22 E HA 0.391 4.741 4.350 0.000 0.000 0.264 22 E C -0.514 176.121 176.600 0.058 0.000 0.923 22 E CA -0.879 55.552 56.400 0.052 0.000 0.796 22 E CB 1.962 31.721 29.700 0.099 0.000 1.262 22 E HN 0.310 nan 8.360 nan 0.000 0.428 23 E N 1.793 122.043 120.200 0.082 0.000 2.194 23 E HA 0.318 4.668 4.350 0.000 0.000 0.284 23 E C 0.139 176.790 176.600 0.086 0.000 1.035 23 E CA -0.187 56.264 56.400 0.084 0.000 0.836 23 E CB 0.624 30.370 29.700 0.078 0.000 1.070 23 E HN 0.422 nan 8.360 nan 0.000 0.401 24 I N -1.031 119.589 120.570 0.084 0.000 3.294 24 I HA 0.595 4.765 4.170 0.000 0.000 0.311 24 I C -0.634 175.546 176.117 0.105 0.000 1.111 24 I CA -1.180 60.171 61.300 0.084 0.000 0.976 24 I CB 2.051 40.079 38.000 0.046 0.000 1.260 24 I HN -0.026 nan 8.210 nan 0.000 0.474 25 E N 1.589 121.861 120.200 0.121 0.000 2.210 25 E HA 0.600 4.950 4.350 0.000 0.000 0.266 25 E C -1.375 175.320 176.600 0.157 0.000 0.883 25 E CA -0.639 55.827 56.400 0.109 0.000 0.761 25 E CB 2.467 32.216 29.700 0.081 0.000 1.156 25 E HN 0.459 nan 8.360 nan 0.000 0.412 26 V N 2.364 122.353 119.914 0.126 0.000 2.350 26 V HA 0.622 4.742 4.120 0.000 0.000 0.285 26 V C 0.158 176.260 176.094 0.014 0.000 1.014 26 V CA -0.998 61.373 62.300 0.120 0.000 0.831 26 V CB 1.285 33.217 31.823 0.182 0.000 1.000 26 V HN 0.862 nan 8.190 nan 0.000 0.433 27 A N 8.538 131.345 122.820 -0.021 0.000 2.406 27 A HA 0.592 4.913 4.320 0.000 0.000 0.243 27 A C -1.972 175.587 177.584 -0.043 0.000 1.082 27 A CA -0.885 51.134 52.037 -0.031 0.000 0.786 27 A CB -0.123 18.857 19.000 -0.033 0.000 1.029 27 A HN 0.642 nan 8.150 nan 0.000 0.495 28 P HA 0.256 nan 4.420 nan 0.000 0.272 28 P C -2.759 174.519 177.300 -0.037 0.000 1.230 28 P CA -1.389 61.689 63.100 -0.037 0.000 0.788 28 P CB -0.460 31.220 31.700 -0.034 0.000 0.949 29 P HA 0.180 nan 4.420 nan 0.000 0.271 29 P C 0.155 177.434 177.300 -0.036 0.000 1.220 29 P CA 0.329 63.410 63.100 -0.032 0.000 0.768 29 P CB 0.405 32.092 31.700 -0.022 0.000 0.848 30 K N 1.744 122.122 120.400 -0.037 0.000 2.488 30 K HA 0.590 4.910 4.320 0.000 0.000 0.255 30 K C 0.336 176.911 176.600 -0.042 0.000 1.036 30 K CA -0.896 55.371 56.287 -0.035 0.000 0.990 30 K CB 0.304 32.787 32.500 -0.028 0.000 1.304 30 K HN 0.419 nan 8.250 nan 0.000 0.505 31 A N 1.465 124.260 122.820 -0.041 0.000 2.567 31 A HA -0.043 4.277 4.320 0.000 0.000 0.240 31 A C -0.163 177.413 177.584 -0.015 0.000 1.053 31 A CA 0.388 52.377 52.037 -0.081 0.000 0.755 31 A CB -0.519 18.463 19.000 -0.029 0.000 0.978 31 A HN 0.859 nan 8.150 nan 0.000 0.507 32 H N 0.063 119.120 119.070 -0.021 0.000 2.791 32 H HA -0.125 4.432 4.556 0.000 0.000 0.302 32 H C -0.069 175.242 175.328 -0.029 0.000 1.198 32 H CA 1.637 57.672 56.048 -0.022 0.000 1.145 32 H CB -1.389 28.359 29.762 -0.023 0.000 1.385 32 H HN 0.894 nan 8.280 nan 0.000 0.409 33 E N -0.434 119.782 120.200 0.025 0.000 2.369 33 E HA 0.694 5.044 4.350 0.000 0.000 0.270 33 E C -0.376 176.225 176.600 0.002 0.000 0.909 33 E CA -1.067 55.338 56.400 0.007 0.000 0.775 33 E CB 3.086 32.775 29.700 -0.018 0.000 1.270 33 E HN -0.028 nan 8.360 nan 0.000 0.445 34 V N 1.559 121.478 119.914 0.010 0.000 2.623 34 V HA 0.382 4.503 4.120 0.000 0.000 0.304 34 V C -0.549 175.566 176.094 0.035 0.000 1.054 34 V CA -0.788 61.523 62.300 0.019 0.000 0.882 34 V CB 1.892 33.730 31.823 0.025 0.000 1.002 34 V HN 0.540 nan 8.190 nan 0.000 0.424 35 R N 4.205 124.732 120.500 0.045 0.000 2.265 35 R HA 0.734 5.074 4.340 0.000 0.000 0.319 35 R C -1.184 175.186 176.300 0.118 0.000 1.006 35 R CA -0.325 55.825 56.100 0.083 0.000 0.880 35 R CB 0.858 31.200 30.300 0.070 0.000 1.077 35 R HN 0.715 nan 8.270 nan 0.000 0.454 36 I N 3.670 124.326 120.570 0.143 0.000 2.509 36 I HA 0.274 4.445 4.170 0.000 0.000 0.293 36 I C -0.280 175.895 176.117 0.098 0.000 1.020 36 I CA -0.874 60.492 61.300 0.111 0.000 1.088 36 I CB 2.054 40.092 38.000 0.063 0.000 1.267 36 I HN 0.466 nan 8.210 nan 0.000 0.430 37 K N 6.864 127.270 120.400 0.010 0.000 2.284 37 K HA 0.366 4.686 4.320 0.000 0.000 0.287 37 K C -0.607 175.851 176.600 -0.237 0.000 1.081 37 K CA -0.575 55.524 56.287 -0.314 0.000 0.910 37 K CB 0.612 32.950 32.500 -0.271 0.000 1.088 37 K HN 0.448 nan 8.250 nan 0.000 0.478 38 I N 6.636 127.042 120.570 -0.273 0.000 2.471 38 I HA -0.030 4.140 4.170 0.000 0.000 0.286 38 I C 1.289 177.278 176.117 -0.214 0.000 1.079 38 I CA -0.049 61.142 61.300 -0.182 0.000 1.398 38 I CB 0.782 38.693 38.000 -0.149 0.000 1.403 38 I HN 0.724 nan 8.210 nan 0.000 0.530 39 I N 4.401 124.886 120.570 -0.142 0.000 2.927 39 I HA 0.205 4.375 4.170 0.000 0.000 0.268 39 I C 0.953 177.004 176.117 -0.110 0.000 1.153 39 I CA 0.607 61.832 61.300 -0.126 0.000 1.459 39 I CB -0.087 37.865 38.000 -0.080 0.000 1.149 39 I HN 0.598 nan 8.210 nan 0.000 0.443 40 A N -0.345 122.425 122.820 -0.084 0.000 2.574 40 A HA 0.687 5.007 4.320 0.000 0.000 0.297 40 A C -0.555 177.012 177.584 -0.028 0.000 1.062 40 A CA -0.281 51.722 52.037 -0.058 0.000 0.686 40 A CB 2.036 21.014 19.000 -0.037 0.000 1.285 40 A HN 0.042 nan 8.150 nan 0.000 0.403 41 T N -0.397 114.161 114.554 0.005 0.000 2.894 41 T HA 0.756 5.107 4.350 0.000 0.000 0.309 41 T C -0.752 173.997 174.700 0.082 0.000 1.208 41 T CA 0.421 62.565 62.100 0.073 0.000 1.016 41 T CB 1.454 70.441 68.868 0.199 0.000 1.192 41 T HN 2.109 nan 8.240 nan 0.000 0.491 42 A N 2.176 125.045 122.820 0.082 0.000 2.387 42 A HA 0.898 5.219 4.320 0.000 0.000 0.303 42 A C -0.999 176.633 177.584 0.080 0.000 1.145 42 A CA -0.612 51.447 52.037 0.037 0.000 0.801 42 A CB 1.584 20.574 19.000 -0.017 0.000 1.342 42 A HN 0.758 nan 8.150 nan 0.000 0.440 43 V N -0.051 119.845 119.914 -0.030 0.000 2.483 43 V HA 0.514 4.634 4.120 0.000 0.000 0.295 43 V C -0.095 175.930 176.094 -0.115 0.000 1.035 43 V CA -0.567 61.682 62.300 -0.086 0.000 0.896 43 V CB 0.981 32.520 31.823 -0.474 0.000 0.986 43 V HN 1.068 nan 8.190 nan 0.000 0.447 44 C N 4.071 123.346 119.300 -0.042 0.000 2.529 44 C HA 0.458 4.919 4.460 0.000 0.000 0.329 44 C C 1.983 177.066 174.990 0.154 0.000 1.194 44 C CA -0.435 58.615 59.018 0.052 0.000 1.779 44 C CB 1.307 29.090 27.740 0.071 0.000 2.322 44 C HN 1.065 nan 8.230 nan 0.000 0.500 45 H N 1.993 121.113 119.070 0.083 0.000 2.394 45 H HA -0.130 4.426 4.556 0.000 0.000 0.297 45 H C 1.509 176.970 175.328 0.221 0.000 1.113 45 H CA 2.782 58.906 56.048 0.127 0.000 1.277 45 H CB -0.304 29.517 29.762 0.098 0.000 1.370 45 H HN 0.823 nan 8.280 nan 0.000 0.506 46 T N 1.163 115.956 114.554 0.400 0.000 2.788 46 T HA -0.126 4.224 4.350 0.000 0.000 0.268 46 T C 1.563 176.472 174.700 0.347 0.000 1.044 46 T CA 1.361 63.671 62.100 0.349 0.000 1.139 46 T CB -0.174 68.796 68.868 0.170 0.000 0.867 46 T HN 0.471 nan 8.240 nan 0.000 0.454 47 D N 1.424 122.060 120.400 0.395 0.000 2.117 47 D HA -0.047 4.593 4.640 0.000 0.000 0.197 47 D C 2.423 178.950 176.300 0.377 0.000 0.987 47 D CA 1.293 55.519 54.000 0.376 0.000 0.829 47 D CB -0.296 40.780 40.800 0.459 0.000 0.961 47 D HN 0.431 nan 8.370 nan 0.000 0.460 48 A N 0.532 123.603 122.820 0.418 0.000 1.930 48 A HA -0.212 4.109 4.320 0.000 0.000 0.217 48 A C 2.154 179.876 177.584 0.229 0.000 1.175 48 A CA 1.072 53.369 52.037 0.433 0.000 0.627 48 A CB -0.973 18.276 19.000 0.414 0.000 0.815 48 A HN 0.273 nan 8.150 nan 0.000 0.443 49 Y N 1.485 121.776 120.300 -0.015 0.000 2.128 49 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 49 Y C 2.601 178.543 175.900 0.069 0.000 1.154 49 Y CA 2.302 60.391 58.100 -0.019 0.000 1.149 49 Y CB -0.887 37.558 38.460 -0.025 0.000 0.976 49 Y HN 0.310 nan 8.280 nan 0.000 0.505 50 T N 0.937 115.499 114.554 0.013 0.000 2.777 50 T HA -0.162 4.188 4.350 0.000 0.000 0.266 50 T C 1.828 176.544 174.700 0.027 0.000 1.040 50 T CA 1.340 63.387 62.100 -0.088 0.000 1.141 50 T CB -0.654 68.167 68.868 -0.079 0.000 0.868 50 T HN 0.288 nan 8.240 nan 0.000 0.444 51 L N 2.146 123.408 121.223 0.065 0.000 2.083 51 L HA -0.072 4.268 4.340 0.000 0.000 0.209 51 L C 2.565 179.467 176.870 0.053 0.000 1.083 51 L CA 1.943 56.857 54.840 0.123 0.000 0.752 51 L CB -0.952 41.097 42.059 -0.017 0.000 0.899 51 L HN 0.343 nan 8.230 nan 0.000 0.433 52 S N -0.883 114.820 115.700 0.006 0.000 2.399 52 S HA 0.021 4.491 4.470 0.000 0.000 0.231 52 S C 1.764 176.322 174.600 -0.071 0.000 1.022 52 S CA 1.009 59.185 58.200 -0.041 0.000 0.983 52 S CB -0.686 62.502 63.200 -0.020 0.000 0.803 52 S HN 0.901 nan 8.310 nan 0.000 0.480 53 G N 0.194 108.963 108.800 -0.051 0.000 2.179 53 G HA2 -0.121 3.839 3.960 0.000 0.000 0.220 53 G HA3 -0.121 3.839 3.960 0.000 0.000 0.220 53 G C 0.851 175.701 174.900 -0.084 0.000 0.990 53 G CA 0.218 45.293 45.100 -0.041 0.000 0.646 53 G HN 1.305 nan 8.290 nan 0.000 0.517 54 A N -0.237 122.478 122.820 -0.174 0.000 2.123 54 A HA 0.354 4.674 4.320 0.000 0.000 0.214 54 A C 1.047 178.446 177.584 -0.309 0.000 1.152 54 A CA 1.322 53.255 52.037 -0.172 0.000 0.728 54 A CB -0.030 18.931 19.000 -0.065 0.000 0.814 54 A HN 0.436 nan 8.150 nan 0.000 0.464 55 D N 0.143 120.205 120.400 -0.563 0.000 2.338 55 D HA 0.238 4.878 4.640 0.000 0.000 0.255 55 D C -1.688 174.550 176.300 -0.102 0.000 1.237 55 D CA -1.952 51.779 54.000 -0.449 0.000 0.883 55 D CB 1.162 41.689 40.800 -0.455 0.000 1.087 55 D HN 0.019 nan 8.370 nan 0.000 0.485 56 P HA -0.104 nan 4.420 nan 0.000 0.219 56 P C 0.657 177.972 177.300 0.025 0.000 1.146 56 P CA 0.893 64.009 63.100 0.026 0.000 0.808 56 P CB 0.389 32.119 31.700 0.051 0.000 0.779 57 E N -0.951 119.264 120.200 0.024 0.000 2.447 57 E HA 0.104 4.454 4.350 0.000 0.000 0.195 57 E C 1.243 177.842 176.600 -0.003 0.000 1.028 57 E CA 0.130 56.541 56.400 0.018 0.000 0.876 57 E CB -0.243 29.473 29.700 0.026 0.000 0.885 57 E HN 0.146 nan 8.360 nan 0.000 0.500 58 G N 1.221 110.009 108.800 -0.020 0.000 2.313 58 G HA2 0.164 4.124 3.960 0.000 0.000 0.250 58 G HA3 0.164 4.124 3.960 0.000 0.000 0.250 58 G C -0.215 174.623 174.900 -0.103 0.000 1.281 58 G CA -0.044 45.000 45.100 -0.094 0.000 0.917 58 G HN 0.099 nan 8.290 nan 0.000 0.501 59 C N 1.656 120.779 119.300 -0.295 0.000 2.634 59 C HA 0.782 5.242 4.460 0.000 0.000 0.313 59 C C -0.464 174.232 174.990 -0.490 0.000 1.198 59 C CA -0.684 58.228 59.018 -0.176 0.000 1.605 59 C CB 0.961 28.667 27.740 -0.057 0.000 2.196 59 C HN 0.650 nan 8.230 nan 0.000 0.486 60 F N 1.757 121.711 119.950 0.006 0.000 2.603 60 F HA 0.636 5.163 4.527 0.000 0.000 0.317 60 F C -1.842 173.983 175.800 0.042 0.000 1.066 60 F CA -1.785 56.217 58.000 0.003 0.000 0.941 60 F CB 0.993 39.997 39.000 0.006 0.000 1.291 60 F HN 0.398 nan 8.300 nan 0.000 0.472 61 P HA 0.400 nan 4.420 nan 0.000 0.274 61 P C -1.314 175.951 177.300 -0.057 0.000 1.231 61 P CA -0.289 62.897 63.100 0.143 0.000 0.790 61 P CB 2.309 34.046 31.700 0.061 0.000 0.951 62 V N 2.203 122.020 119.914 -0.161 0.000 3.120 62 V HA 0.431 4.551 4.120 0.000 0.000 0.303 62 V C -1.191 174.742 176.094 -0.269 0.000 1.238 62 V CA -0.999 61.160 62.300 -0.234 0.000 1.008 62 V CB 2.288 33.897 31.823 -0.356 0.000 1.064 62 V HN 0.386 nan 8.190 nan 0.000 0.434 63 I N 6.282 126.690 120.570 -0.270 0.000 2.330 63 I HA 0.359 4.529 4.170 0.000 0.000 0.286 63 I C 0.203 176.211 176.117 -0.182 0.000 1.025 63 I CA -0.194 60.944 61.300 -0.269 0.000 1.197 63 I CB 1.155 38.842 38.000 -0.522 0.000 1.358 63 I HN 0.490 nan 8.210 nan 0.000 0.467 64 L N 5.182 126.288 121.223 -0.195 0.000 2.540 64 L HA 0.704 5.044 4.340 0.000 0.000 0.215 64 L C 0.710 177.138 176.870 -0.737 0.000 1.204 64 L CA -0.508 54.082 54.840 -0.416 0.000 0.841 64 L CB 0.223 42.043 42.059 -0.397 0.000 1.420 64 L HN 0.750 nan 8.230 nan 0.000 0.519 65 G N -0.076 108.186 108.800 -0.897 0.000 3.355 65 G HA2 -0.047 3.913 3.960 0.000 0.000 0.686 65 G HA3 -0.047 3.913 3.960 0.000 0.000 0.686 65 G C -0.460 174.311 174.900 -0.215 0.000 1.097 65 G CA -0.124 44.224 45.100 -1.254 0.000 0.881 65 G HN 1.066 nan 8.290 nan 0.000 0.550 66 H N 0.070 119.008 119.070 -0.220 0.000 3.480 66 H HA 0.299 4.855 4.556 0.000 0.000 0.257 66 H C -0.068 175.249 175.328 -0.019 0.000 1.196 66 H CA 0.267 56.249 56.048 -0.110 0.000 1.100 66 H CB 0.772 30.403 29.762 -0.218 0.000 1.683 66 H HN 0.533 nan 8.280 nan 0.000 0.702 67 E N 1.386 121.419 120.200 -0.277 0.000 2.256 67 E HA 0.518 4.869 4.350 0.000 0.000 0.243 67 E C -0.381 176.190 176.600 -0.048 0.000 0.925 67 E CA -0.538 55.771 56.400 -0.152 0.000 0.748 67 E CB 1.638 31.215 29.700 -0.206 0.000 1.206 67 E HN 0.552 nan 8.360 nan 0.000 0.428 68 G N 0.956 109.746 108.800 -0.016 0.000 2.725 68 G HA2 0.805 4.765 3.960 0.000 0.000 0.288 68 G HA3 0.805 4.765 3.960 0.000 0.000 0.288 68 G C -1.552 173.341 174.900 -0.011 0.000 1.399 68 G CA -0.583 44.514 45.100 -0.005 0.000 0.859 68 G HN 0.398 nan 8.290 nan 0.000 0.479 69 A N -1.225 121.583 122.820 -0.020 0.000 2.547 69 A HA 0.983 5.303 4.320 0.000 0.000 0.297 69 A C -0.010 177.554 177.584 -0.032 0.000 1.056 69 A CA 0.298 52.322 52.037 -0.022 0.000 0.688 69 A CB 1.643 20.627 19.000 -0.027 0.000 1.282 69 A HN 2.225 nan 8.150 nan 0.000 0.400 70 G N -0.078 108.706 108.800 -0.026 0.000 2.664 70 G HA2 0.630 4.590 3.960 0.000 0.000 0.303 70 G HA3 0.630 4.590 3.960 0.000 0.000 0.303 70 G C -1.608 173.280 174.900 -0.020 0.000 1.243 70 G CA -0.441 44.636 45.100 -0.038 0.000 0.826 70 G HN 0.880 nan 8.290 nan 0.000 0.498 71 I N 0.440 121.000 120.570 -0.018 0.000 2.582 71 I HA 0.369 4.539 4.170 0.000 0.000 0.292 71 I C -0.196 175.937 176.117 0.027 0.000 1.066 71 I CA -1.095 60.208 61.300 0.005 0.000 1.053 71 I CB 2.430 40.433 38.000 0.005 0.000 1.241 71 I HN 0.161 nan 8.210 nan 0.000 0.421 72 V N 5.420 125.354 119.914 0.033 0.000 2.485 72 V HA -0.030 4.090 4.120 0.000 0.000 0.287 72 V C 1.297 177.430 176.094 0.064 0.000 1.022 72 V CA 0.375 62.703 62.300 0.047 0.000 1.067 72 V CB 0.697 32.540 31.823 0.033 0.000 0.967 72 V HN 0.862 nan 8.190 nan 0.000 0.479 73 E N 3.412 123.670 120.200 0.098 0.000 2.140 73 E HA 0.016 4.366 4.350 0.000 0.000 0.191 73 E C 0.657 177.294 176.600 0.061 0.000 0.973 73 E CA 1.072 57.542 56.400 0.117 0.000 0.829 73 E CB 0.750 30.583 29.700 0.222 0.000 0.781 73 E HN 0.866 nan 8.360 nan 0.000 0.466 74 S N -0.947 114.782 115.700 0.047 0.000 2.595 74 S HA 0.482 4.952 4.470 0.000 0.000 0.270 74 S C -0.708 173.900 174.600 0.012 0.000 1.145 74 S CA -0.432 57.779 58.200 0.019 0.000 0.825 74 S CB 1.409 64.611 63.200 0.003 0.000 1.107 74 S HN 0.174 nan 8.310 nan 0.000 0.461 75 V N -0.830 119.082 119.914 -0.003 0.000 2.914 75 V HA 1.028 5.148 4.120 0.000 0.000 0.314 75 V C 0.569 176.644 176.094 -0.033 0.000 1.084 75 V CA -0.085 62.208 62.300 -0.013 0.000 0.963 75 V CB 1.126 32.941 31.823 -0.014 0.000 1.025 75 V HN 1.494 nan 8.190 nan 0.000 0.432 76 G N 0.701 109.472 108.800 -0.047 0.000 2.543 76 G HA2 0.436 4.396 3.960 0.000 0.000 0.290 76 G HA3 0.436 4.396 3.960 0.000 0.000 0.290 76 G C -0.274 174.558 174.900 -0.114 0.000 1.310 76 G CA -0.585 44.473 45.100 -0.070 0.000 1.025 76 G HN 1.108 nan 8.290 nan 0.000 0.502 77 E N -0.791 119.332 120.200 -0.129 0.000 2.452 77 E HA 0.320 4.671 4.350 0.000 0.000 0.261 77 E C 1.324 177.735 176.600 -0.314 0.000 0.987 77 E CA 0.937 57.242 56.400 -0.159 0.000 0.926 77 E CB 0.084 29.713 29.700 -0.117 0.000 0.934 77 E HN 1.043 nan 8.360 nan 0.000 0.452 78 G N 2.638 111.279 108.800 -0.266 0.000 2.199 78 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 78 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 78 G C 0.066 174.805 174.900 -0.269 0.000 0.982 78 G CA 0.164 45.048 45.100 -0.360 0.000 0.632 78 G HN 0.506 nan 8.290 nan 0.000 0.529 79 V N 2.040 121.838 119.914 -0.194 0.000 2.406 79 V HA 0.568 4.688 4.120 0.000 0.000 0.272 79 V C 1.360 177.437 176.094 -0.028 0.000 1.043 79 V CA 0.982 63.243 62.300 -0.065 0.000 0.915 79 V CB 1.160 32.954 31.823 -0.048 0.000 0.988 79 V HN 0.705 nan 8.190 nan 0.000 0.466 80 T N 0.650 115.206 114.554 0.004 0.000 2.964 80 T HA 0.131 4.481 4.350 0.000 0.000 0.250 80 T C 1.267 175.974 174.700 0.012 0.000 0.982 80 T CA -0.277 61.826 62.100 0.005 0.000 0.959 80 T CB 0.065 68.939 68.868 0.009 0.000 1.141 80 T HN 0.464 nan 8.240 nan 0.000 0.494 81 K N 0.781 121.193 120.400 0.021 0.000 2.365 81 K HA 0.313 4.633 4.320 0.000 0.000 0.199 81 K C 0.217 176.827 176.600 0.016 0.000 1.045 81 K CA 0.496 56.795 56.287 0.020 0.000 0.962 81 K CB 0.004 32.519 32.500 0.025 0.000 0.759 81 K HN 0.370 nan 8.250 nan 0.000 0.469 82 L N 1.044 122.276 121.223 0.015 0.000 2.341 82 L HA 0.406 4.747 4.340 0.000 0.000 0.267 82 L C -0.710 176.166 176.870 0.009 0.000 1.009 82 L CA -0.984 53.864 54.840 0.014 0.000 0.819 82 L CB 2.027 44.096 42.059 0.017 0.000 1.323 82 L HN -0.027 nan 8.230 nan 0.000 0.425 83 K N 0.943 121.349 120.400 0.011 0.000 2.555 83 K HA 0.782 5.102 4.320 0.000 0.000 0.279 83 K C -1.172 175.437 176.600 0.014 0.000 0.986 83 K CA -0.951 55.342 56.287 0.009 0.000 0.880 83 K CB 1.694 34.198 32.500 0.007 0.000 1.474 83 K HN 0.492 nan 8.250 nan 0.000 0.433 84 A N 0.421 123.250 122.820 0.015 0.000 2.567 84 A HA 0.395 4.715 4.320 0.000 0.000 0.240 84 A C 1.301 178.898 177.584 0.021 0.000 1.053 84 A CA 1.407 53.458 52.037 0.023 0.000 0.755 84 A CB -1.237 17.775 19.000 0.021 0.000 0.978 84 A HN 1.563 nan 8.150 nan 0.000 0.507 85 G N 1.943 110.759 108.800 0.026 0.000 2.254 85 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 85 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 85 G C -0.002 174.908 174.900 0.017 0.000 1.003 85 G CA 0.227 45.340 45.100 0.021 0.000 0.622 85 G HN 0.832 nan 8.290 nan 0.000 0.507 86 D N 1.966 122.376 120.400 0.017 0.000 2.455 86 D HA 0.432 5.072 4.640 0.000 0.000 0.241 86 D C 0.642 176.950 176.300 0.013 0.000 1.138 86 D CA 0.793 54.801 54.000 0.014 0.000 0.877 86 D CB 0.904 41.713 40.800 0.014 0.000 1.187 86 D HN 0.158 nan 8.370 nan 0.000 0.451 87 T N 1.484 116.045 114.554 0.010 0.000 2.780 87 T HA 0.461 4.811 4.350 0.000 0.000 0.294 87 T C 0.364 175.068 174.700 0.008 0.000 0.949 87 T CA -0.584 61.521 62.100 0.008 0.000 1.074 87 T CB 0.630 69.503 68.868 0.009 0.000 0.910 87 T HN 0.258 nan 8.240 nan 0.000 0.501 88 V N 1.016 120.933 119.914 0.005 0.000 3.182 88 V HA 0.765 4.885 4.120 0.000 0.000 0.308 88 V C -1.203 174.892 176.094 0.001 0.000 1.240 88 V CA -1.277 61.026 62.300 0.005 0.000 1.063 88 V CB 2.088 33.916 31.823 0.010 0.000 1.076 88 V HN 0.790 nan 8.190 nan 0.000 0.446 89 I N 1.744 122.315 120.570 0.002 0.000 2.478 89 I HA 0.519 4.689 4.170 0.000 0.000 0.287 89 I C -2.741 173.377 176.117 0.002 0.000 1.042 89 I CA -2.023 59.278 61.300 0.002 0.000 1.067 89 I CB 2.856 40.858 38.000 0.003 0.000 1.233 89 I HN 0.514 nan 8.210 nan 0.000 0.431 90 P HA 0.262 nan 4.420 nan 0.000 0.271 90 P C -1.153 176.137 177.300 -0.016 0.000 1.216 90 P CA -0.077 63.028 63.100 0.008 0.000 0.776 90 P CB 0.545 32.264 31.700 0.032 0.000 0.881 91 L N 3.395 124.584 121.223 -0.056 0.000 2.349 91 L HA 0.373 4.713 4.340 0.000 0.000 0.278 91 L C 1.094 177.864 176.870 -0.167 0.000 0.996 91 L CA -0.758 53.975 54.840 -0.177 0.000 0.825 91 L CB 1.343 43.273 42.059 -0.216 0.000 1.243 91 L HN 0.489 nan 8.230 nan 0.000 0.412 92 Y N 2.021 122.159 120.300 -0.269 0.000 2.516 92 Y HA 0.264 4.814 4.550 0.000 0.000 0.291 92 Y C 0.594 176.340 175.900 -0.256 0.000 1.131 92 Y CA -0.095 57.859 58.100 -0.245 0.000 1.281 92 Y CB 0.138 38.445 38.460 -0.255 0.000 1.013 92 Y HN 0.212 nan 8.280 nan 0.000 0.554 93 I N 5.201 125.339 120.570 -0.720 0.000 2.330 93 I HA 0.314 4.484 4.170 0.000 0.000 0.286 93 I C -2.431 173.498 176.117 -0.314 0.000 1.025 93 I CA -3.074 57.927 61.300 -0.498 0.000 1.197 93 I CB 0.859 38.495 38.000 -0.606 0.000 1.358 93 I HN 0.040 nan 8.210 nan 0.000 0.467 94 P HA 0.215 nan 4.420 nan 0.000 0.293 94 P C -0.904 176.356 177.300 -0.066 0.000 1.304 94 P CA -0.484 62.549 63.100 -0.112 0.000 0.767 94 P CB 1.462 33.110 31.700 -0.087 0.000 1.247 95 Q N -0.480 119.299 119.800 -0.034 0.000 3.258 95 Q HA 0.230 4.570 4.340 0.000 0.000 0.214 95 Q C 0.628 176.626 176.000 -0.003 0.000 0.873 95 Q CA -0.426 55.375 55.803 -0.003 0.000 0.752 95 Q CB 0.125 28.875 28.738 0.021 0.000 1.396 95 Q HN 0.601 nan 8.270 nan 0.000 0.463 96 C N 0.486 119.782 119.300 -0.007 0.000 2.448 96 C HA 0.355 4.815 4.460 0.000 0.000 0.280 96 C C 1.632 176.621 174.990 -0.002 0.000 1.398 96 C CA 0.849 59.859 59.018 -0.014 0.000 1.774 96 C CB -1.055 26.672 27.740 -0.023 0.000 1.888 96 C HN 1.057 nan 8.230 nan 0.000 0.519 97 G N 0.815 109.624 108.800 0.015 0.000 2.168 97 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 97 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 97 G C 0.503 175.413 174.900 0.016 0.000 0.977 97 G CA 0.913 46.025 45.100 0.020 0.000 0.659 97 G HN 0.736 nan 8.290 nan 0.000 0.533 98 E N -1.322 118.887 120.200 0.015 0.000 2.500 98 E HA 0.183 4.533 4.350 0.000 0.000 0.217 98 E C 1.786 178.399 176.600 0.022 0.000 0.848 98 E CA 0.137 56.543 56.400 0.010 0.000 1.217 98 E CB 0.301 29.998 29.700 -0.004 0.000 1.217 98 E HN 0.790 nan 8.360 nan 0.000 0.573 99 C N 1.790 121.117 119.300 0.044 0.000 2.633 99 C HA 0.249 4.709 4.460 0.000 0.000 0.345 99 C C 1.998 177.034 174.990 0.077 0.000 1.384 99 C CA -0.383 58.681 59.018 0.075 0.000 2.418 99 C CB 0.960 28.774 27.740 0.122 0.000 2.425 99 C HN 0.434 nan 8.230 nan 0.000 0.705 100 K N 0.013 120.453 120.400 0.066 0.000 2.209 100 K HA -0.104 4.217 4.320 0.000 0.000 0.204 100 K C 1.304 177.823 176.600 -0.136 0.000 1.048 100 K CA 1.816 58.066 56.287 -0.062 0.000 0.940 100 K CB -0.423 31.985 32.500 -0.153 0.000 0.729 100 K HN 0.707 nan 8.250 nan 0.000 0.451 101 F N 1.485 121.430 119.950 -0.008 0.000 2.187 101 F HA -0.031 4.496 4.527 0.000 0.000 0.295 101 F C 2.541 178.339 175.800 -0.003 0.000 1.091 101 F CA 0.449 58.445 58.000 -0.006 0.000 1.308 101 F CB -0.633 38.363 39.000 -0.007 0.000 1.030 101 F HN 0.069 nan 8.300 nan 0.000 0.487 102 C N 0.276 119.685 119.300 0.182 0.000 2.425 102 C HA -0.130 4.330 4.460 0.000 0.000 0.277 102 C C 2.759 177.783 174.990 0.057 0.000 1.280 102 C CA 0.760 59.838 59.018 0.101 0.000 1.744 102 C CB -1.272 26.512 27.740 0.073 0.000 1.989 102 C HN 0.409 nan 8.230 nan 0.000 0.491 103 L N 0.522 121.765 121.223 0.033 0.000 2.376 103 L HA 0.011 4.351 4.340 0.000 0.000 0.219 103 L C 1.005 177.870 176.870 -0.010 0.000 1.133 103 L CA 0.547 55.391 54.840 0.006 0.000 0.816 103 L CB -0.533 41.521 42.059 -0.009 0.000 0.933 103 L HN 0.408 nan 8.230 nan 0.000 0.449 104 N N 0.574 119.262 118.700 -0.020 0.000 2.414 104 N HA 0.122 4.862 4.740 0.000 0.000 0.256 104 N C -1.935 173.573 175.510 -0.005 0.000 1.029 104 N CA -1.607 51.422 53.050 -0.036 0.000 0.948 104 N CB 1.851 40.282 38.487 -0.092 0.000 1.102 104 N HN -0.180 nan 8.380 nan 0.000 0.496 105 P HA -0.035 nan 4.420 nan 0.000 0.225 105 P C 0.347 177.646 177.300 -0.002 0.000 1.148 105 P CA 1.188 64.289 63.100 0.002 0.000 0.779 105 P CB 0.345 32.042 31.700 -0.004 0.000 0.780 106 K N -1.745 118.650 120.400 -0.007 0.000 2.444 106 K HA 0.121 4.441 4.320 0.000 0.000 0.193 106 K C 0.727 177.335 176.600 0.012 0.000 1.024 106 K CA 0.434 56.717 56.287 -0.008 0.000 1.077 106 K CB 0.206 32.697 32.500 -0.015 0.000 0.833 106 K HN 0.095 nan 8.250 nan 0.000 0.517 107 T N 0.111 114.690 114.554 0.041 0.000 2.843 107 T HA 0.176 4.527 4.350 0.000 0.000 0.302 107 T C -0.998 173.764 174.700 0.104 0.000 1.232 107 T CA -0.858 61.296 62.100 0.089 0.000 1.009 107 T CB 1.154 70.132 68.868 0.183 0.000 1.254 107 T HN 0.188 nan 8.240 nan 0.000 0.504 108 N N 2.180 120.945 118.700 0.108 0.000 2.160 108 N HA 0.137 4.877 4.740 0.000 0.000 0.226 108 N C 0.007 175.563 175.510 0.077 0.000 1.256 108 N CA -0.223 52.891 53.050 0.106 0.000 0.890 108 N CB -0.102 38.458 38.487 0.122 0.000 1.116 108 N HN 0.509 nan 8.380 nan 0.000 0.517 109 L N 1.776 123.043 121.223 0.075 0.000 2.437 109 L HA 0.200 4.540 4.340 0.000 0.000 0.243 109 L C 0.564 177.305 176.870 -0.215 0.000 1.346 109 L CA -0.613 54.177 54.840 -0.084 0.000 1.233 109 L CB -0.555 41.410 42.059 -0.156 0.000 1.436 109 L HN 0.181 nan 8.230 nan 0.000 0.416 110 C N 2.145 121.394 119.300 -0.085 0.000 2.538 110 C HA -0.023 4.437 4.460 0.000 0.000 0.408 110 C C 1.630 176.507 174.990 -0.189 0.000 1.421 110 C CA -0.132 58.846 59.018 -0.068 0.000 1.642 110 C CB 0.196 27.917 27.740 -0.033 0.000 2.553 110 C HN 0.684 nan 8.230 nan 0.000 0.604 111 Q N 3.243 122.934 119.800 -0.182 0.000 2.247 111 Q HA 0.038 4.378 4.340 0.000 0.000 0.211 111 Q C 1.722 177.669 176.000 -0.088 0.000 0.861 111 Q CA -0.051 55.632 55.803 -0.201 0.000 0.949 111 Q CB -0.041 28.538 28.738 -0.264 0.000 1.115 111 Q HN 0.830 nan 8.270 nan 0.000 0.507 112 K N 2.249 122.617 120.400 -0.053 0.000 2.089 112 K HA -0.138 4.182 4.320 0.000 0.000 0.210 112 K C 1.625 178.193 176.600 -0.053 0.000 1.048 112 K CA 1.500 57.763 56.287 -0.040 0.000 0.926 112 K CB -0.098 32.379 32.500 -0.038 0.000 0.714 112 K HN 0.418 nan 8.250 nan 0.000 0.448 113 I N -3.348 117.182 120.570 -0.067 0.000 3.947 113 I HA 0.298 4.468 4.170 0.000 0.000 0.327 113 I C 1.429 177.501 176.117 -0.075 0.000 1.519 113 I CA -0.478 60.781 61.300 -0.069 0.000 1.122 113 I CB 0.363 38.320 38.000 -0.072 0.000 1.146 113 I HN -0.047 nan 8.210 nan 0.000 0.442 114 R N 1.634 122.085 120.500 -0.083 0.000 2.091 114 R HA -0.107 4.233 4.340 0.000 0.000 0.238 114 R C 1.717 177.976 176.300 -0.069 0.000 1.136 114 R CA 2.241 58.289 56.100 -0.087 0.000 0.959 114 R CB -0.170 30.064 30.300 -0.110 0.000 0.856 114 R HN 0.406 nan 8.270 nan 0.000 0.437 115 V N 0.849 120.729 119.914 -0.057 0.000 2.233 115 V HA -0.287 3.833 4.120 0.000 0.000 0.247 115 V C 2.563 178.632 176.094 -0.042 0.000 1.050 115 V CA 2.453 64.727 62.300 -0.043 0.000 1.010 115 V CB -0.976 30.827 31.823 -0.033 0.000 0.637 115 V HN 0.678 nan 8.190 nan 0.000 0.444 116 T N -1.528 112.997 114.554 -0.048 0.000 2.821 116 T HA -0.314 4.037 4.350 0.000 0.000 0.267 116 T C 1.841 176.506 174.700 -0.058 0.000 1.046 116 T CA 1.793 63.862 62.100 -0.051 0.000 1.139 116 T CB -0.430 68.400 68.868 -0.064 0.000 0.871 116 T HN 0.514 nan 8.240 nan 0.000 0.454 117 Q N 1.408 121.167 119.800 -0.068 0.000 2.124 117 Q HA -0.017 4.324 4.340 0.000 0.000 0.202 117 Q C 2.526 178.490 176.000 -0.060 0.000 0.977 117 Q CA 1.644 57.404 55.803 -0.072 0.000 0.850 117 Q CB -0.789 27.899 28.738 -0.082 0.000 0.901 117 Q HN 0.675 nan 8.270 nan 0.000 0.429 118 G N 0.273 109.040 108.800 -0.055 0.000 2.509 118 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 118 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 118 G C 1.033 175.919 174.900 -0.023 0.000 1.124 118 G CA 0.422 45.495 45.100 -0.045 0.000 0.776 118 G HN 0.274 nan 8.290 nan 0.000 0.547 119 K N -0.205 120.185 120.400 -0.016 0.000 2.374 119 K HA 0.282 4.603 4.320 0.000 0.000 0.196 119 K C 1.336 177.949 176.600 0.021 0.000 1.023 119 K CA 0.299 56.586 56.287 0.001 0.000 1.103 119 K CB 0.566 33.065 32.500 -0.002 0.000 0.848 119 K HN 0.231 nan 8.250 nan 0.000 0.528 120 G N 1.959 110.777 108.800 0.030 0.000 2.198 120 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 120 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 120 G C -0.206 174.762 174.900 0.113 0.000 1.042 120 G CA 0.075 45.235 45.100 0.099 0.000 0.791 120 G HN 0.160 nan 8.290 nan 0.000 0.502 121 L N -0.841 120.375 121.223 -0.013 0.000 2.333 121 L HA 0.706 5.046 4.340 0.000 0.000 0.263 121 L C 0.823 177.544 176.870 -0.249 0.000 1.014 121 L CA -1.600 53.181 54.840 -0.098 0.000 0.820 121 L CB 1.394 43.427 42.059 -0.043 0.000 1.352 121 L HN -0.018 nan 8.230 nan 0.000 0.421 122 M N 1.029 120.432 119.600 -0.328 0.000 2.157 122 M HA 0.199 4.679 4.480 0.000 0.000 0.304 122 M C -1.480 174.730 176.300 -0.151 0.000 1.171 122 M CA -1.923 53.201 55.300 -0.293 0.000 1.157 122 M CB 0.010 32.450 32.600 -0.267 0.000 1.403 122 M HN 0.232 nan 8.290 nan 0.000 0.473 123 P HA -0.173 nan 4.420 nan 0.000 0.218 123 P C 0.508 177.776 177.300 -0.055 0.000 1.146 123 P CA 1.325 64.380 63.100 -0.074 0.000 0.813 123 P CB -0.058 31.607 31.700 -0.059 0.000 0.778 124 D N -1.568 118.800 120.400 -0.053 0.000 2.349 124 D HA 0.037 4.677 4.640 0.000 0.000 0.224 124 D C 1.292 177.573 176.300 -0.033 0.000 1.029 124 D CA 0.631 54.610 54.000 -0.035 0.000 0.879 124 D CB -0.945 39.839 40.800 -0.026 0.000 0.906 124 D HN 0.203 nan 8.370 nan 0.000 0.528 125 G N 0.096 108.870 108.800 -0.044 0.000 2.141 125 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 125 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 125 G C 0.325 175.213 174.900 -0.021 0.000 0.982 125 G CA 0.594 45.676 45.100 -0.031 0.000 0.662 125 G HN 0.871 nan 8.290 nan 0.000 0.527 126 T N -2.805 111.730 114.554 -0.032 0.000 2.883 126 T HA 0.773 5.123 4.350 0.000 0.000 0.296 126 T C -0.227 174.468 174.700 -0.009 0.000 1.117 126 T CA 0.290 62.385 62.100 -0.008 0.000 1.006 126 T CB 2.139 71.005 68.868 -0.003 0.000 1.191 126 T HN 1.189 nan 8.240 nan 0.000 0.508 127 S N -0.472 115.265 115.700 0.062 0.000 2.565 127 S HA 0.450 4.920 4.470 0.000 0.000 0.290 127 S C 0.725 175.387 174.600 0.104 0.000 1.150 127 S CA -0.920 57.386 58.200 0.176 0.000 1.058 127 S CB 0.777 64.129 63.200 0.252 0.000 1.032 127 S HN 0.658 nan 8.310 nan 0.000 0.510 128 R N 1.810 122.368 120.500 0.097 0.000 2.334 128 R HA 0.204 4.544 4.340 0.000 0.000 0.216 128 R C -0.865 175.282 176.300 -0.254 0.000 0.905 128 R CA 0.220 56.221 56.100 -0.165 0.000 1.064 128 R CB -0.386 29.746 30.300 -0.280 0.000 1.046 128 R HN 0.500 nan 8.270 nan 0.000 0.508 129 F N 0.759 120.709 119.950 0.000 0.000 2.443 129 F HA 0.370 4.897 4.527 0.000 0.000 0.335 129 F C 0.825 176.617 175.800 -0.013 0.000 1.104 129 F CA -0.897 57.071 58.000 -0.055 0.000 1.013 129 F CB 1.730 40.630 39.000 -0.167 0.000 1.136 129 F HN -0.193 nan 8.300 nan 0.000 0.470 130 T N -0.913 113.767 114.554 0.209 0.000 2.900 130 T HA 0.644 4.994 4.350 0.000 0.000 0.303 130 T C -1.427 173.343 174.700 0.118 0.000 1.142 130 T CA -0.924 61.258 62.100 0.137 0.000 1.007 130 T CB 1.511 70.445 68.868 0.110 0.000 1.156 130 T HN 0.882 nan 8.240 nan 0.000 0.490 131 C N 2.806 122.183 119.300 0.130 0.000 2.832 131 C HA 0.620 5.080 4.460 0.000 0.000 0.383 131 C C -0.310 174.826 174.990 0.244 0.000 1.046 131 C CA -0.520 58.595 59.018 0.162 0.000 1.242 131 C CB -0.494 27.310 27.740 0.106 0.000 1.693 131 C HN 1.190 nan 8.230 nan 0.000 0.497 132 K N 4.325 124.835 120.400 0.183 0.000 3.077 132 K HA -0.188 4.132 4.320 0.000 0.000 0.264 132 K C 1.042 177.713 176.600 0.119 0.000 1.008 132 K CA 1.172 57.545 56.287 0.144 0.000 0.740 132 K CB -1.594 31.000 32.500 0.156 0.000 1.273 132 K HN 2.048 nan 8.250 nan 0.000 0.477 133 G N -0.438 108.426 108.800 0.108 0.000 2.184 133 G HA2 -0.366 3.594 3.960 0.000 0.000 0.264 133 G HA3 -0.366 3.594 3.960 0.000 0.000 0.264 133 G C -0.068 174.894 174.900 0.104 0.000 0.975 133 G CA 0.998 46.151 45.100 0.088 0.000 0.642 133 G HN 0.358 nan 8.290 nan 0.000 0.536 134 K N 0.599 121.088 120.400 0.149 0.000 2.203 134 K HA 0.613 4.933 4.320 0.000 0.000 0.251 134 K C 0.119 176.807 176.600 0.148 0.000 0.944 134 K CA -0.429 55.955 56.287 0.162 0.000 0.829 134 K CB 1.432 34.077 32.500 0.242 0.000 1.125 134 K HN 0.052 nan 8.250 nan 0.000 0.430 135 T N 2.915 117.544 114.554 0.126 0.000 2.851 135 T HA 0.249 4.599 4.350 0.000 0.000 0.298 135 T C 0.019 174.784 174.700 0.109 0.000 0.977 135 T CA -0.223 61.947 62.100 0.115 0.000 1.126 135 T CB 0.148 69.077 68.868 0.101 0.000 0.916 135 T HN 0.203 nan 8.240 nan 0.000 0.529 136 I N 4.037 124.669 120.570 0.104 0.000 2.378 136 I HA 0.349 4.519 4.170 0.000 0.000 0.291 136 I C 0.348 176.530 176.117 0.110 0.000 0.992 136 I CA -0.904 60.416 61.300 0.033 0.000 1.154 136 I CB 1.224 39.171 38.000 -0.088 0.000 1.315 136 I HN 0.502 nan 8.210 nan 0.000 0.448 137 L N 5.379 126.642 121.223 0.067 0.000 2.452 137 L HA 0.259 4.599 4.340 0.000 0.000 0.267 137 L C 0.925 177.903 176.870 0.179 0.000 1.188 137 L CA -0.399 54.525 54.840 0.139 0.000 0.821 137 L CB 0.278 42.376 42.059 0.065 0.000 1.102 137 L HN 0.476 nan 8.230 nan 0.000 0.470 138 H N 0.331 119.528 119.070 0.212 0.000 2.544 138 H HA 0.214 4.770 4.556 0.000 0.000 0.365 138 H C -1.340 174.098 175.328 0.184 0.000 1.268 138 H CA -0.140 56.070 56.048 0.271 0.000 1.400 138 H CB 1.697 31.570 29.762 0.185 0.000 1.538 138 H HN 0.411 nan 8.280 nan 0.000 0.597 139 Y N 0.538 120.911 120.300 0.121 0.000 2.354 139 Y HA 0.148 4.698 4.550 0.000 0.000 0.330 139 Y C 0.062 175.950 175.900 -0.020 0.000 1.011 139 Y CA -0.933 57.158 58.100 -0.016 0.000 1.099 139 Y CB 0.681 39.079 38.460 -0.104 0.000 1.179 139 Y HN 0.785 nan 8.280 nan 0.000 0.442 140 M N 5.001 124.288 119.600 -0.521 0.000 2.503 140 M HA -0.289 4.191 4.480 0.000 0.000 0.199 140 M C 1.160 177.368 176.300 -0.152 0.000 0.466 140 M CA 1.527 56.543 55.300 -0.473 0.000 0.510 140 M CB -1.627 30.480 32.600 -0.821 0.000 1.858 140 M HN 1.278 nan 8.290 nan 0.000 0.799 141 G N -0.788 107.978 108.800 -0.057 0.000 2.186 141 G HA2 -0.400 3.560 3.960 0.000 0.000 0.266 141 G HA3 -0.400 3.560 3.960 0.000 0.000 0.266 141 G C 0.559 175.496 174.900 0.063 0.000 0.982 141 G CA 1.850 46.949 45.100 -0.001 0.000 0.670 141 G HN 0.870 nan 8.290 nan 0.000 0.533 142 T N -4.732 109.875 114.554 0.090 0.000 3.125 142 T HA 0.428 4.779 4.350 0.000 0.000 0.252 142 T C 1.268 176.065 174.700 0.162 0.000 0.981 142 T CA 1.154 63.322 62.100 0.114 0.000 1.069 142 T CB 0.129 69.046 68.868 0.082 0.000 1.091 142 T HN 1.240 nan 8.240 nan 0.000 0.460 143 S N 2.322 118.113 115.700 0.151 0.000 3.405 143 S HA -0.161 4.309 4.470 0.000 0.000 0.373 143 S C 1.092 175.719 174.600 0.044 0.000 0.939 143 S CA 0.800 59.058 58.200 0.097 0.000 1.295 143 S CB -1.884 61.431 63.200 0.192 0.000 0.919 143 S HN 1.028 nan 8.310 nan 0.000 0.535 144 T N -2.429 112.101 114.554 -0.040 0.000 3.160 144 T HA 0.104 4.454 4.350 0.000 0.000 0.257 144 T C 0.562 175.368 174.700 0.176 0.000 1.147 144 T CA 0.264 62.376 62.100 0.020 0.000 1.064 144 T CB -0.292 68.576 68.868 -0.001 0.000 0.949 144 T HN 0.365 nan 8.240 nan 0.000 0.526 145 F N 2.741 122.726 119.950 0.059 0.000 2.913 145 F HA 0.636 5.163 4.527 0.000 0.000 0.306 145 F C 0.859 176.750 175.800 0.152 0.000 1.205 145 F CA -1.564 56.517 58.000 0.136 0.000 1.359 145 F CB -1.250 37.844 39.000 0.157 0.000 1.260 145 F HN 0.198 nan 8.300 nan 0.000 0.545 146 S N -0.876 114.920 115.700 0.159 0.000 2.556 146 S HA 0.327 4.797 4.470 0.000 0.000 0.271 146 S C 0.834 175.373 174.600 -0.102 0.000 1.135 146 S CA -0.563 57.681 58.200 0.074 0.000 0.858 146 S CB 1.238 64.441 63.200 0.005 0.000 1.114 146 S HN 0.339 nan 8.310 nan 0.000 0.468 147 E N 0.995 121.135 120.200 -0.099 0.000 2.153 147 E HA -0.044 4.306 4.350 0.000 0.000 0.194 147 E C -0.671 175.667 176.600 -0.438 0.000 0.988 147 E CA 1.245 57.482 56.400 -0.272 0.000 0.811 147 E CB 0.089 29.732 29.700 -0.095 0.000 0.746 147 E HN 0.587 nan 8.360 nan 0.000 0.466 148 Y N -1.042 119.291 120.300 0.055 0.000 2.433 148 Y HA 0.325 4.875 4.550 0.000 0.000 0.337 148 Y C -0.015 176.008 175.900 0.206 0.000 1.026 148 Y CA -0.698 57.461 58.100 0.098 0.000 1.037 148 Y CB 2.438 40.954 38.460 0.093 0.000 1.245 148 Y HN -0.297 nan 8.280 nan 0.000 0.443 149 T N 1.873 116.624 114.554 0.328 0.000 2.901 149 T HA 0.812 5.162 4.350 0.000 0.000 0.293 149 T C -1.796 173.031 174.700 0.213 0.000 1.084 149 T CA -0.559 61.770 62.100 0.382 0.000 1.008 149 T CB 1.232 70.299 68.868 0.332 0.000 1.170 149 T HN 0.341 nan 8.240 nan 0.000 0.509 150 V N 3.598 123.585 119.914 0.122 0.000 2.540 150 V HA 0.756 4.876 4.120 0.000 0.000 0.302 150 V C -0.049 176.096 176.094 0.085 0.000 1.035 150 V CA -0.599 61.735 62.300 0.056 0.000 0.873 150 V CB 1.358 33.157 31.823 -0.040 0.000 0.992 150 V HN 0.883 nan 8.190 nan 0.000 0.428 151 V N 1.865 121.806 119.914 0.045 0.000 3.102 151 V HA 1.021 5.142 4.120 0.000 0.000 0.312 151 V C 0.210 176.296 176.094 -0.014 0.000 1.135 151 V CA -0.932 61.379 62.300 0.019 0.000 1.022 151 V CB 1.854 33.700 31.823 0.039 0.000 1.056 151 V HN 1.129 nan 8.190 nan 0.000 0.436 152 A N 1.552 124.352 122.820 -0.033 0.000 2.445 152 A HA 0.393 4.713 4.320 0.000 0.000 0.242 152 A C 1.047 178.631 177.584 0.000 0.000 1.075 152 A CA 0.432 52.454 52.037 -0.025 0.000 0.777 152 A CB -0.002 18.971 19.000 -0.044 0.000 1.013 152 A HN 1.270 nan 8.150 nan 0.000 0.493 153 D N 1.178 121.595 120.400 0.028 0.000 2.350 153 D HA -0.193 4.447 4.640 0.000 0.000 0.216 153 D C 1.087 177.400 176.300 0.020 0.000 0.968 153 D CA 1.500 55.524 54.000 0.040 0.000 0.894 153 D CB -0.502 40.355 40.800 0.094 0.000 0.909 153 D HN 0.666 nan 8.370 nan 0.000 0.520 154 I N -3.146 117.423 120.570 -0.001 0.000 3.793 154 I HA 0.199 4.369 4.170 0.000 0.000 0.315 154 I C 0.514 176.614 176.117 -0.028 0.000 1.275 154 I CA -0.191 61.099 61.300 -0.016 0.000 1.214 154 I CB 0.077 38.058 38.000 -0.031 0.000 1.018 154 I HN -0.230 nan 8.210 nan 0.000 0.439 155 S N 1.090 116.773 115.700 -0.028 0.000 2.561 155 S HA 0.400 4.870 4.470 0.000 0.000 0.245 155 S C 0.100 174.683 174.600 -0.029 0.000 1.001 155 S CA -0.315 57.859 58.200 -0.043 0.000 1.002 155 S CB 0.272 63.449 63.200 -0.039 0.000 0.805 155 S HN 0.210 nan 8.310 nan 0.000 0.458 156 V N 1.519 121.424 119.914 -0.015 0.000 2.638 156 V HA 0.782 4.902 4.120 0.000 0.000 0.306 156 V C -0.430 175.664 176.094 -0.001 0.000 1.052 156 V CA -0.999 61.298 62.300 -0.004 0.000 0.885 156 V CB 1.674 33.502 31.823 0.008 0.000 0.999 156 V HN 0.305 nan 8.190 nan 0.000 0.424 157 A N 3.866 126.686 122.820 0.000 0.000 2.287 157 A HA 0.688 5.008 4.320 0.000 0.000 0.317 157 A C -0.326 177.262 177.584 0.007 0.000 1.220 157 A CA -0.654 51.387 52.037 0.006 0.000 0.835 157 A CB 0.856 19.861 19.000 0.008 0.000 1.180 157 A HN 0.800 nan 8.150 nan 0.000 0.500 158 K N 3.707 124.112 120.400 0.009 0.000 2.258 158 K HA 0.553 4.873 4.320 0.000 0.000 0.284 158 K C -0.352 176.252 176.600 0.007 0.000 1.051 158 K CA -0.301 55.992 56.287 0.009 0.000 0.923 158 K CB 0.306 32.812 32.500 0.011 0.000 1.046 158 K HN 0.753 nan 8.250 nan 0.000 0.474 159 I N -0.616 119.958 120.570 0.007 0.000 3.237 159 I HA 0.401 4.571 4.170 0.000 0.000 0.308 159 I C -0.228 175.895 176.117 0.010 0.000 1.093 159 I CA -1.152 60.152 61.300 0.007 0.000 1.001 159 I CB 1.326 39.330 38.000 0.006 0.000 1.245 159 I HN 0.481 nan 8.210 nan 0.000 0.485 160 D N 2.808 123.216 120.400 0.013 0.000 2.520 160 D HA 0.067 4.708 4.640 0.000 0.000 0.243 160 D C -1.739 174.571 176.300 0.016 0.000 1.160 160 D CA -1.221 52.787 54.000 0.013 0.000 0.877 160 D CB 1.358 42.167 40.800 0.016 0.000 1.150 160 D HN 0.322 nan 8.370 nan 0.000 0.494 161 P HA -0.051 nan 4.420 nan 0.000 0.225 161 P C 1.136 178.443 177.300 0.012 0.000 1.148 161 P CA 0.743 63.850 63.100 0.010 0.000 0.779 161 P CB 0.219 31.923 31.700 0.007 0.000 0.780 162 L N -2.167 119.063 121.223 0.012 0.000 2.607 162 L HA 0.216 4.557 4.340 0.000 0.000 0.228 162 L C 1.025 177.912 176.870 0.028 0.000 1.123 162 L CA -0.502 54.345 54.840 0.012 0.000 0.890 162 L CB -0.379 41.679 42.059 -0.000 0.000 1.103 162 L HN -0.143 nan 8.230 nan 0.000 0.468 163 A N 1.872 124.719 122.820 0.045 0.000 2.488 163 A HA 0.297 4.618 4.320 0.000 0.000 0.249 163 A C -2.102 175.531 177.584 0.083 0.000 1.083 163 A CA -0.869 51.224 52.037 0.093 0.000 0.768 163 A CB -0.490 18.570 19.000 0.099 0.000 1.017 163 A HN -0.034 nan 8.150 nan 0.000 0.496 164 P HA 0.141 nan 4.420 nan 0.000 0.275 164 P C 0.587 177.911 177.300 0.040 0.000 1.276 164 P CA -0.101 63.046 63.100 0.078 0.000 0.782 164 P CB 0.691 32.458 31.700 0.112 0.000 0.851 165 L N 2.432 123.663 121.223 0.014 0.000 2.201 165 L HA -0.127 4.213 4.340 0.000 0.000 0.212 165 L C 1.784 178.641 176.870 -0.022 0.000 1.105 165 L CA 1.317 56.151 54.840 -0.010 0.000 0.775 165 L CB -0.763 41.286 42.059 -0.017 0.000 0.913 165 L HN 0.370 nan 8.230 nan 0.000 0.440 166 D N -0.541 119.852 120.400 -0.012 0.000 2.378 166 D HA -0.121 4.519 4.640 0.000 0.000 0.227 166 D C 1.497 177.785 176.300 -0.020 0.000 1.012 166 D CA 0.666 54.658 54.000 -0.013 0.000 0.905 166 D CB 0.273 41.072 40.800 -0.002 0.000 0.895 166 D HN 0.206 nan 8.370 nan 0.000 0.532 167 K N -0.295 120.079 120.400 -0.043 0.000 2.410 167 K HA 0.093 4.413 4.320 0.000 0.000 0.204 167 K C 1.924 178.411 176.600 -0.189 0.000 1.268 167 K CA 0.833 57.061 56.287 -0.099 0.000 0.896 167 K CB -0.062 32.379 32.500 -0.099 0.000 1.401 167 K HN 0.042 nan 8.250 nan 0.000 0.479 168 V N 0.397 120.194 119.914 -0.194 0.000 3.078 168 V HA -0.179 3.941 4.120 0.000 0.000 0.265 168 V C 2.005 178.024 176.094 -0.125 0.000 1.122 168 V CA 1.377 63.552 62.300 -0.208 0.000 1.141 168 V CB -1.768 29.977 31.823 -0.130 0.000 0.735 168 V HN 0.402 nan 8.190 nan 0.000 0.498 169 C N -0.346 118.902 119.300 -0.087 0.000 2.410 169 C HA -0.003 4.457 4.460 0.000 0.000 0.281 169 C C 2.388 177.339 174.990 -0.066 0.000 1.318 169 C CA 0.406 59.391 59.018 -0.056 0.000 1.776 169 C CB -1.900 25.817 27.740 -0.039 0.000 1.942 169 C HN 0.572 nan 8.230 nan 0.000 0.508 170 L N 0.370 121.531 121.223 -0.105 0.000 2.362 170 L HA 0.003 4.343 4.340 0.000 0.000 0.219 170 L C 2.489 179.279 176.870 -0.134 0.000 1.134 170 L CA 0.962 55.725 54.840 -0.129 0.000 0.807 170 L CB -0.475 41.476 42.059 -0.179 0.000 0.927 170 L HN 0.395 nan 8.230 nan 0.000 0.447 171 L N -0.411 120.739 121.223 -0.122 0.000 2.610 171 L HA 0.011 4.351 4.340 0.000 0.000 0.232 171 L C 2.368 179.294 176.870 0.093 0.000 1.149 171 L CA 0.314 55.103 54.840 -0.085 0.000 0.872 171 L CB -0.572 41.410 42.059 -0.129 0.000 0.992 171 L HN 0.239 nan 8.230 nan 0.000 0.447 172 G N -1.498 107.358 108.800 0.093 0.000 2.509 172 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 172 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 172 G C 1.127 176.261 174.900 0.391 0.000 1.124 172 G CA 0.903 46.111 45.100 0.179 0.000 0.776 172 G HN 0.490 nan 8.290 nan 0.000 0.547 173 C N -2.784 116.738 119.300 0.370 0.000 3.310 173 C HA 0.433 4.894 4.460 0.000 0.000 0.174 173 C C 2.855 178.024 174.990 0.298 0.000 2.626 173 C CA 1.499 60.831 59.018 0.523 0.000 0.955 173 C CB -0.522 27.445 27.740 0.378 0.000 1.308 173 C HN 0.384 nan 8.230 nan 0.000 0.688 174 G N 1.989 110.859 108.800 0.117 0.000 2.631 174 G HA2 -0.220 3.741 3.960 0.000 0.000 0.219 174 G HA3 -0.220 3.741 3.960 0.000 0.000 0.219 174 G C 1.337 176.187 174.900 -0.082 0.000 1.214 174 G CA 1.844 46.954 45.100 0.017 0.000 0.785 174 G HN 0.704 nan 8.290 nan 0.000 0.596 175 I N 0.754 121.166 120.570 -0.263 0.000 2.163 175 I HA -0.199 3.971 4.170 0.000 0.000 0.243 175 I C 3.095 179.141 176.117 -0.118 0.000 1.085 175 I CA 1.491 62.553 61.300 -0.395 0.000 1.347 175 I CB -0.411 37.205 38.000 -0.641 0.000 1.044 175 I HN 0.139 nan 8.210 nan 0.000 0.408 176 S N 0.216 115.858 115.700 -0.097 0.000 2.368 176 S HA -0.170 4.300 4.470 0.000 0.000 0.225 176 S C 2.041 176.696 174.600 0.091 0.000 1.030 176 S CA 1.946 60.093 58.200 -0.088 0.000 0.999 176 S CB -0.456 62.466 63.200 -0.464 0.000 0.844 176 S HN 0.477 nan 8.310 nan 0.000 0.459 177 T N 1.591 116.172 114.554 0.044 0.000 2.708 177 T HA -0.053 4.297 4.350 0.000 0.000 0.266 177 T C 2.092 176.845 174.700 0.088 0.000 1.037 177 T CA 1.425 63.581 62.100 0.094 0.000 1.146 177 T CB -0.876 68.100 68.868 0.181 0.000 0.865 177 T HN 0.551 nan 8.240 nan 0.000 0.435 178 G N -0.122 108.727 108.800 0.082 0.000 2.402 178 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 178 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 178 G C 1.422 176.366 174.900 0.073 0.000 1.162 178 G CA 0.610 45.742 45.100 0.053 0.000 0.777 178 G HN 0.494 nan 8.290 nan 0.000 0.539 179 Y N 2.122 122.440 120.300 0.030 0.000 2.145 179 Y HA -0.043 4.507 4.550 0.000 0.000 0.286 179 Y C 2.723 178.693 175.900 0.117 0.000 1.145 179 Y CA 1.480 59.634 58.100 0.090 0.000 1.148 179 Y CB -0.655 37.894 38.460 0.149 0.000 0.981 179 Y HN 0.108 nan 8.280 nan 0.000 0.507 180 G N -0.372 108.501 108.800 0.122 0.000 2.408 180 G HA2 -0.205 3.756 3.960 0.000 0.000 0.217 180 G HA3 -0.205 3.756 3.960 0.000 0.000 0.217 180 G C 1.857 176.537 174.900 -0.367 0.000 1.150 180 G CA 0.885 45.745 45.100 -0.399 0.000 0.776 180 G HN 0.611 nan 8.290 nan 0.000 0.542 181 A N 1.052 123.784 122.820 -0.146 0.000 1.940 181 A HA 0.210 4.530 4.320 0.000 0.000 0.219 181 A C 2.743 180.362 177.584 0.057 0.000 1.176 181 A CA 2.360 54.393 52.037 -0.007 0.000 0.631 181 A CB -0.603 18.467 19.000 0.117 0.000 0.814 181 A HN 0.708 nan 8.150 nan 0.000 0.446 182 A N -0.421 122.315 122.820 -0.140 0.000 1.855 182 A HA 0.116 4.437 4.320 0.000 0.000 0.213 182 A C 2.223 179.700 177.584 -0.179 0.000 1.195 182 A CA 1.811 53.755 52.037 -0.155 0.000 0.610 182 A CB -0.985 17.823 19.000 -0.321 0.000 0.837 182 A HN 1.108 nan 8.150 nan 0.000 0.444 183 V N -2.395 117.328 119.914 -0.319 0.000 3.235 183 V HA 0.035 4.156 4.120 0.000 0.000 0.259 183 V C 1.273 177.160 176.094 -0.345 0.000 1.133 183 V CA 1.895 63.997 62.300 -0.331 0.000 1.128 183 V CB -0.870 30.698 31.823 -0.425 0.000 0.757 183 V HN 0.533 nan 8.190 nan 0.000 0.469 184 N N 0.343 118.785 118.700 -0.431 0.000 2.591 184 N HA 0.015 4.755 4.740 0.000 0.000 0.200 184 N C 1.730 177.093 175.510 -0.245 0.000 1.040 184 N CA 1.038 53.832 53.050 -0.426 0.000 0.911 184 N CB 0.155 38.215 38.487 -0.712 0.000 1.259 184 N HN 0.350 nan 8.380 nan 0.000 0.438 185 T N 0.599 115.040 114.554 -0.188 0.000 2.770 185 T HA 0.060 4.411 4.350 0.000 0.000 0.258 185 T C 2.021 176.709 174.700 -0.020 0.000 1.039 185 T CA 1.140 63.195 62.100 -0.074 0.000 1.143 185 T CB -0.236 68.621 68.868 -0.017 0.000 0.866 185 T HN 0.223 nan 8.240 nan 0.000 0.428 186 A N 0.985 123.809 122.820 0.007 0.000 1.898 186 A HA 0.115 4.435 4.320 0.000 0.000 0.214 186 A C 1.099 178.594 177.584 -0.148 0.000 1.183 186 A CA 0.903 52.919 52.037 -0.034 0.000 0.622 186 A CB -0.324 18.658 19.000 -0.030 0.000 0.824 186 A HN 0.507 nan 8.150 nan 0.000 0.444 187 K N -0.756 119.544 120.400 -0.167 0.000 3.096 187 K HA -0.168 4.152 4.320 0.000 0.000 0.266 187 K C -0.261 176.207 176.600 -0.220 0.000 1.043 187 K CA 0.542 56.734 56.287 -0.159 0.000 0.758 187 K CB -2.109 30.338 32.500 -0.088 0.000 1.260 187 K HN 0.740 nan 8.250 nan 0.000 0.481 188 L N -1.067 119.905 121.223 -0.418 0.000 2.514 188 L HA 0.156 4.497 4.340 0.000 0.000 0.280 188 L C 0.358 177.137 176.870 -0.151 0.000 1.223 188 L CA -0.029 54.488 54.840 -0.540 0.000 0.864 188 L CB 0.498 42.181 42.059 -0.628 0.000 1.118 188 L HN -0.034 nan 8.230 nan 0.000 0.494 189 E N 2.897 123.090 120.200 -0.011 0.000 2.283 189 E HA 0.441 4.792 4.350 0.000 0.000 0.267 189 E C -2.339 174.277 176.600 0.028 0.000 1.045 189 E CA -1.798 54.613 56.400 0.018 0.000 0.884 189 E CB 0.228 29.951 29.700 0.038 0.000 1.106 189 E HN 0.536 nan 8.360 nan 0.000 0.408 190 P HA 0.056 nan 4.420 nan 0.000 0.266 190 P C 0.486 177.803 177.300 0.028 0.000 1.195 190 P CA 1.049 64.162 63.100 0.020 0.000 0.768 190 P CB 0.569 32.275 31.700 0.011 0.000 0.838 191 G N 1.428 110.250 108.800 0.038 0.000 2.199 191 G HA2 -0.245 3.716 3.960 0.000 0.000 0.254 191 G HA3 -0.245 3.716 3.960 0.000 0.000 0.254 191 G C 0.445 175.386 174.900 0.068 0.000 0.982 191 G CA 0.000 45.124 45.100 0.040 0.000 0.632 191 G HN 0.576 nan 8.290 nan 0.000 0.529 192 S N -0.437 115.327 115.700 0.106 0.000 2.568 192 S HA 0.415 4.886 4.470 0.000 0.000 0.282 192 S C 0.563 175.272 174.600 0.182 0.000 1.338 192 S CA 0.070 58.382 58.200 0.187 0.000 1.045 192 S CB 1.925 65.312 63.200 0.312 0.000 0.873 192 S HN 0.724 nan 8.310 nan 0.000 0.516 193 V N 2.946 122.983 119.914 0.204 0.000 2.370 193 V HA 0.330 4.450 4.120 0.000 0.000 0.279 193 V C 0.006 176.234 176.094 0.224 0.000 1.029 193 V CA -0.521 61.883 62.300 0.173 0.000 0.870 193 V CB 0.402 32.311 31.823 0.144 0.000 0.984 193 V HN 1.031 nan 8.190 nan 0.000 0.451 194 C N 3.739 123.167 119.300 0.213 0.000 2.667 194 C HA 0.968 5.429 4.460 0.000 0.000 0.323 194 C C 0.363 175.468 174.990 0.193 0.000 1.214 194 C CA -0.877 58.308 59.018 0.278 0.000 1.721 194 C CB 1.409 29.367 27.740 0.363 0.000 2.275 194 C HN 0.950 nan 8.230 nan 0.000 0.491 195 A N 1.064 124.026 122.820 0.237 0.000 2.374 195 A HA 0.795 5.116 4.320 0.000 0.000 0.305 195 A C -1.288 176.433 177.584 0.228 0.000 1.053 195 A CA -0.294 51.806 52.037 0.105 0.000 0.726 195 A CB 0.989 20.015 19.000 0.043 0.000 1.229 195 A HN 0.765 nan 8.150 nan 0.000 0.431 196 V N 2.717 122.668 119.914 0.061 0.000 2.407 196 V HA 0.405 4.525 4.120 0.000 0.000 0.291 196 V C -1.186 174.926 176.094 0.030 0.000 1.018 196 V CA -0.273 62.132 62.300 0.175 0.000 0.842 196 V CB 0.758 32.637 31.823 0.093 0.000 0.996 196 V HN 0.701 nan 8.190 nan 0.000 0.426 197 F N 3.015 123.052 119.950 0.144 0.000 2.404 197 F HA 0.708 5.235 4.527 0.000 0.000 0.358 197 F C 0.966 176.830 175.800 0.106 0.000 1.120 197 F CA -0.032 58.035 58.000 0.113 0.000 1.144 197 F CB 1.314 40.375 39.000 0.102 0.000 1.133 197 F HN 0.769 nan 8.300 nan 0.000 0.495 198 G N 4.054 112.985 108.800 0.219 0.000 3.421 198 G HA2 -0.126 3.835 3.960 0.000 0.000 0.686 198 G HA3 -0.126 3.835 3.960 0.000 0.000 0.686 198 G C -0.780 174.192 174.900 0.121 0.000 1.056 198 G CA -1.099 44.101 45.100 0.166 0.000 0.891 198 G HN 0.691 nan 8.290 nan 0.000 0.514 199 L N 2.712 124.001 121.223 0.111 0.000 3.108 199 L HA 0.440 4.780 4.340 0.000 0.000 0.251 199 L C 1.590 178.491 176.870 0.051 0.000 1.315 199 L CA 0.091 54.979 54.840 0.080 0.000 1.048 199 L CB 0.088 42.225 42.059 0.129 0.000 1.432 199 L HN 0.750 nan 8.230 nan 0.000 0.543 200 G N -0.574 108.260 108.800 0.057 0.000 2.509 200 G HA2 0.335 4.295 3.960 0.000 0.000 0.269 200 G HA3 0.335 4.295 3.960 0.000 0.000 0.269 200 G C 1.059 175.992 174.900 0.054 0.000 1.416 200 G CA 0.225 45.359 45.100 0.056 0.000 1.052 200 G HN 0.239 nan 8.290 nan 0.000 0.542 201 G N -1.238 107.619 108.800 0.095 0.000 2.440 201 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 201 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 201 G C 1.655 176.627 174.900 0.121 0.000 1.154 201 G CA 1.492 46.698 45.100 0.176 0.000 0.767 201 G HN 0.407 nan 8.290 nan 0.000 0.552 202 V N 1.431 121.383 119.914 0.063 0.000 2.307 202 V HA -0.055 4.065 4.120 0.000 0.000 0.245 202 V C 3.150 179.268 176.094 0.041 0.000 1.045 202 V CA 2.052 64.381 62.300 0.048 0.000 1.024 202 V CB -1.110 30.747 31.823 0.057 0.000 0.651 202 V HN 0.438 nan 8.190 nan 0.000 0.449 203 G N -0.322 108.502 108.800 0.040 0.000 2.422 203 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 203 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 203 G C 1.595 176.467 174.900 -0.046 0.000 1.146 203 G CA 0.845 45.956 45.100 0.020 0.000 0.769 203 G HN 0.463 nan 8.290 nan 0.000 0.547 204 L N 0.554 121.715 121.223 -0.104 0.000 2.083 204 L HA -0.035 4.305 4.340 0.000 0.000 0.209 204 L C 3.354 180.090 176.870 -0.224 0.000 1.083 204 L CA 0.935 55.547 54.840 -0.380 0.000 0.752 204 L CB -0.325 41.232 42.059 -0.836 0.000 0.899 204 L HN 0.308 nan 8.230 nan 0.000 0.433 205 A N -0.503 122.366 122.820 0.081 0.000 1.969 205 A HA -0.102 4.218 4.320 0.000 0.000 0.218 205 A C 2.332 179.982 177.584 0.111 0.000 1.169 205 A CA 1.321 53.473 52.037 0.192 0.000 0.635 205 A CB -0.615 18.429 19.000 0.074 0.000 0.810 205 A HN 0.178 nan 8.150 nan 0.000 0.445 206 V N 0.329 120.229 119.914 -0.023 0.000 2.295 206 V HA -0.265 3.855 4.120 0.000 0.000 0.246 206 V C 2.416 178.412 176.094 -0.164 0.000 1.049 206 V CA 2.009 64.188 62.300 -0.201 0.000 1.024 206 V CB -0.648 30.956 31.823 -0.365 0.000 0.648 206 V HN 0.579 nan 8.190 nan 0.000 0.447 207 I N -0.545 119.979 120.570 -0.077 0.000 2.208 207 I HA -0.366 3.804 4.170 0.000 0.000 0.245 207 I C 2.533 178.707 176.117 0.095 0.000 1.097 207 I CA 2.237 63.536 61.300 -0.002 0.000 1.363 207 I CB -0.331 37.687 38.000 0.030 0.000 1.051 207 I HN 0.351 nan 8.210 nan 0.000 0.413 208 M N 0.721 120.431 119.600 0.184 0.000 2.108 208 M HA -0.171 4.309 4.480 0.000 0.000 0.261 208 M C 2.136 178.598 176.300 0.269 0.000 1.066 208 M CA 2.344 57.818 55.300 0.289 0.000 1.107 208 M CB -0.444 32.398 32.600 0.404 0.000 1.356 208 M HN 0.266 nan 8.290 nan 0.000 0.406 209 G N -0.708 108.265 108.800 0.288 0.000 2.403 209 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 209 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 209 G C 1.388 176.333 174.900 0.075 0.000 1.154 209 G CA 0.897 46.158 45.100 0.268 0.000 0.784 209 G HN 0.572 nan 8.290 nan 0.000 0.538 210 C N 0.040 119.341 119.300 0.001 0.000 2.425 210 C HA 0.064 4.525 4.460 0.000 0.000 0.277 210 C C 2.706 177.725 174.990 0.048 0.000 1.280 210 C CA 1.151 60.168 59.018 -0.002 0.000 1.744 210 C CB -0.506 27.229 27.740 -0.009 0.000 1.989 210 C HN 0.548 nan 8.230 nan 0.000 0.491 211 K N 0.687 121.134 120.400 0.078 0.000 2.103 211 K HA -0.085 4.235 4.320 0.000 0.000 0.204 211 K C 1.864 178.514 176.600 0.083 0.000 1.052 211 K CA 1.124 57.458 56.287 0.078 0.000 0.945 211 K CB -0.093 32.460 32.500 0.087 0.000 0.722 211 K HN 0.290 nan 8.250 nan 0.000 0.443 212 V N 1.335 121.322 119.914 0.121 0.000 2.407 212 V HA -0.206 3.914 4.120 0.000 0.000 0.248 212 V C 2.239 178.384 176.094 0.086 0.000 1.055 212 V CA 1.968 64.346 62.300 0.131 0.000 1.049 212 V CB -0.446 31.524 31.823 0.246 0.000 0.662 212 V HN 0.474 nan 8.190 nan 0.000 0.455 213 A N -0.662 122.193 122.820 0.059 0.000 2.206 213 A HA 0.334 4.654 4.320 0.000 0.000 0.211 213 A C 1.869 179.467 177.584 0.023 0.000 1.158 213 A CA 1.062 53.111 52.037 0.020 0.000 0.761 213 A CB -0.517 18.470 19.000 -0.021 0.000 0.801 213 A HN 1.308 nan 8.150 nan 0.000 0.473 214 G N -1.687 107.135 108.800 0.036 0.000 2.165 214 G HA2 0.148 4.108 3.960 0.000 0.000 0.226 214 G HA3 0.148 4.108 3.960 0.000 0.000 0.226 214 G C 0.317 175.241 174.900 0.040 0.000 1.035 214 G CA 0.227 45.347 45.100 0.034 0.000 0.744 214 G HN 1.548 nan 8.290 nan 0.000 0.501 215 A N 0.159 123.008 122.820 0.049 0.000 2.498 215 A HA 0.662 4.983 4.320 0.000 0.000 0.239 215 A C 1.718 179.337 177.584 0.059 0.000 1.068 215 A CA 1.200 53.278 52.037 0.067 0.000 0.766 215 A CB 0.363 19.414 19.000 0.085 0.000 1.003 215 A HN 1.788 nan 8.150 nan 0.000 0.497 216 S N 1.566 117.304 115.700 0.063 0.000 2.446 216 S HA 0.113 4.583 4.470 0.000 0.000 0.225 216 S C 0.813 175.443 174.600 0.050 0.000 1.016 216 S CA 0.655 58.884 58.200 0.049 0.000 0.943 216 S CB -0.005 63.222 63.200 0.046 0.000 0.786 216 S HN 0.785 nan 8.310 nan 0.000 0.508 217 R N -0.071 120.468 120.500 0.065 0.000 2.548 217 R HA 0.633 4.973 4.340 0.000 0.000 0.280 217 R C -2.104 174.237 176.300 0.069 0.000 1.061 217 R CA -0.560 55.575 56.100 0.057 0.000 0.915 217 R CB 1.364 31.698 30.300 0.057 0.000 1.210 217 R HN 0.316 nan 8.270 nan 0.000 0.442 218 I N 6.553 127.152 120.570 0.048 0.000 2.493 218 I HA 0.329 4.499 4.170 0.000 0.000 0.279 218 I C -0.499 175.622 176.117 0.006 0.000 1.045 218 I CA -0.544 60.785 61.300 0.049 0.000 1.106 218 I CB 1.774 39.803 38.000 0.048 0.000 1.216 218 I HN 0.472 nan 8.210 nan 0.000 0.459 219 I N 5.374 125.938 120.570 -0.010 0.000 2.297 219 I HA 0.359 4.529 4.170 0.000 0.000 0.291 219 I C 0.958 176.998 176.117 -0.129 0.000 1.033 219 I CA -0.258 60.994 61.300 -0.080 0.000 1.253 219 I CB 1.206 39.148 38.000 -0.097 0.000 1.396 219 I HN 0.570 nan 8.210 nan 0.000 0.476 220 G N 5.697 114.406 108.800 -0.151 0.000 2.395 220 G HA2 0.543 4.503 3.960 0.000 0.000 0.283 220 G HA3 0.543 4.503 3.960 0.000 0.000 0.283 220 G C -0.640 174.125 174.900 -0.225 0.000 1.178 220 G CA -0.245 44.764 45.100 -0.151 0.000 0.837 220 G HN 0.370 nan 8.290 nan 0.000 0.518 221 V N 2.783 122.580 119.914 -0.194 0.000 2.531 221 V HA 0.586 4.706 4.120 0.000 0.000 0.301 221 V C -0.922 175.220 176.094 0.081 0.000 1.034 221 V CA -0.722 61.482 62.300 -0.160 0.000 0.865 221 V CB 1.849 33.368 31.823 -0.507 0.000 0.995 221 V HN 0.823 nan 8.190 nan 0.000 0.424 222 D N 2.570 123.129 120.400 0.266 0.000 2.769 222 D HA 0.317 4.957 4.640 0.000 0.000 0.219 222 D C 0.516 176.980 176.300 0.274 0.000 1.245 222 D CA -0.466 53.706 54.000 0.285 0.000 0.801 222 D CB 2.370 43.355 40.800 0.308 0.000 1.598 222 D HN 0.495 nan 8.370 nan 0.000 0.485 223 I N -0.159 120.512 120.570 0.168 0.000 3.291 223 I HA 0.169 4.339 4.170 0.000 0.000 0.279 223 I C 0.575 176.709 176.117 0.029 0.000 1.294 223 I CA 0.151 61.524 61.300 0.123 0.000 1.428 223 I CB -0.101 37.964 38.000 0.109 0.000 1.070 223 I HN -0.027 nan 8.210 nan 0.000 0.478 224 N N 3.030 121.713 118.700 -0.029 0.000 2.609 224 N HA 0.103 4.843 4.740 0.000 0.000 0.234 224 N C 0.886 176.139 175.510 -0.428 0.000 1.001 224 N CA -0.446 52.522 53.050 -0.137 0.000 0.926 224 N CB 1.011 39.459 38.487 -0.065 0.000 1.130 224 N HN 0.392 nan 8.380 nan 0.000 0.510 225 K N 1.484 121.524 120.400 -0.600 0.000 2.442 225 K HA -0.060 4.260 4.320 0.000 0.000 0.198 225 K C -0.049 176.054 176.600 -0.829 0.000 1.044 225 K CA 0.932 56.456 56.287 -1.271 0.000 0.948 225 K CB 0.275 32.377 32.500 -0.664 0.000 0.762 225 K HN 0.246 nan 8.250 nan 0.000 0.472 226 D N 1.433 121.595 120.400 -0.397 0.000 2.350 226 D HA -0.064 4.576 4.640 0.000 0.000 0.216 226 D C 1.177 177.396 176.300 -0.135 0.000 0.968 226 D CA 0.729 54.612 54.000 -0.195 0.000 0.894 226 D CB 0.208 40.949 40.800 -0.099 0.000 0.909 226 D HN 0.246 nan 8.370 nan 0.000 0.520 227 K N 0.029 120.318 120.400 -0.185 0.000 2.400 227 K HA 0.033 4.353 4.320 0.000 0.000 0.194 227 K C 1.642 178.354 176.600 0.186 0.000 1.033 227 K CA -0.011 56.279 56.287 0.005 0.000 1.021 227 K CB -0.096 32.431 32.500 0.045 0.000 0.808 227 K HN 0.141 nan 8.250 nan 0.000 0.505 228 F N 1.745 121.712 119.950 0.029 0.000 2.102 228 F HA -0.088 4.439 4.527 0.000 0.000 0.298 228 F C 2.509 178.328 175.800 0.032 0.000 1.105 228 F CA 0.449 58.467 58.000 0.029 0.000 1.239 228 F CB -1.492 37.525 39.000 0.028 0.000 0.991 228 F HN -0.015 nan 8.300 nan 0.000 0.474 229 A N 0.282 123.232 122.820 0.218 0.000 1.873 229 A HA -0.280 4.040 4.320 0.000 0.000 0.218 229 A C 2.438 180.090 177.584 0.114 0.000 1.193 229 A CA 2.278 54.393 52.037 0.129 0.000 0.629 229 A CB -0.992 18.055 19.000 0.078 0.000 0.826 229 A HN 0.335 nan 8.150 nan 0.000 0.447 230 R N -0.626 119.945 120.500 0.119 0.000 2.115 230 R HA -0.028 4.312 4.340 0.000 0.000 0.230 230 R C 2.279 178.718 176.300 0.231 0.000 1.111 230 R CA 1.312 57.501 56.100 0.149 0.000 0.976 230 R CB -0.400 29.979 30.300 0.132 0.000 0.870 230 R HN 0.460 nan 8.270 nan 0.000 0.445 231 A N 1.275 124.201 122.820 0.178 0.000 1.908 231 A HA -0.188 4.133 4.320 0.000 0.000 0.218 231 A C 1.917 179.593 177.584 0.153 0.000 1.181 231 A CA 1.659 53.788 52.037 0.154 0.000 0.627 231 A CB -0.319 18.756 19.000 0.126 0.000 0.818 231 A HN 0.346 nan 8.150 nan 0.000 0.445 232 K N -0.262 120.206 120.400 0.114 0.000 2.148 232 K HA -0.129 4.191 4.320 0.000 0.000 0.204 232 K C 1.852 178.487 176.600 0.058 0.000 1.050 232 K CA 1.442 57.771 56.287 0.070 0.000 0.942 232 K CB -0.160 32.371 32.500 0.051 0.000 0.724 232 K HN 0.636 nan 8.250 nan 0.000 0.446 233 E N 0.027 120.261 120.200 0.057 0.000 2.153 233 E HA -0.146 4.204 4.350 0.000 0.000 0.194 233 E C 1.537 178.071 176.600 -0.110 0.000 0.988 233 E CA 0.956 57.331 56.400 -0.041 0.000 0.811 233 E CB -0.087 29.563 29.700 -0.083 0.000 0.746 233 E HN 0.253 nan 8.360 nan 0.000 0.466 234 F N -0.584 119.330 119.950 -0.060 0.000 2.661 234 F HA 0.090 4.617 4.527 0.000 0.000 0.298 234 F C 1.676 177.460 175.800 -0.026 0.000 1.137 234 F CA 1.008 58.969 58.000 -0.064 0.000 1.454 234 F CB 0.889 39.836 39.000 -0.089 0.000 1.103 234 F HN 0.133 nan 8.300 nan 0.000 0.577 235 G N -0.761 108.113 108.800 0.123 0.000 2.370 235 G HA2 -0.015 3.945 3.960 0.000 0.000 0.174 235 G HA3 -0.015 3.945 3.960 0.000 0.000 0.174 235 G C 0.206 175.143 174.900 0.062 0.000 1.002 235 G CA -0.426 44.720 45.100 0.078 0.000 0.730 235 G HN 0.442 nan 8.290 nan 0.000 0.497 236 A N 1.152 124.011 122.820 0.064 0.000 2.520 236 A HA 0.543 4.863 4.320 0.000 0.000 0.245 236 A C 1.691 179.280 177.584 0.008 0.000 1.072 236 A CA 1.622 53.674 52.037 0.026 0.000 0.761 236 A CB 0.204 19.208 19.000 0.007 0.000 1.004 236 A HN 1.322 nan 8.150 nan 0.000 0.499 237 T N -0.490 114.064 114.554 -0.000 0.000 3.067 237 T HA 0.197 4.548 4.350 0.000 0.000 0.261 237 T C 0.353 175.038 174.700 -0.025 0.000 1.110 237 T CA 0.919 63.017 62.100 -0.003 0.000 1.113 237 T CB -0.448 68.424 68.868 0.007 0.000 0.917 237 T HN 0.939 nan 8.240 nan 0.000 0.499 238 E N -1.140 119.026 120.200 -0.055 0.000 2.388 238 E HA 0.495 4.846 4.350 0.000 0.000 0.281 238 E C -1.993 174.494 176.600 -0.189 0.000 1.046 238 E CA -1.224 55.118 56.400 -0.097 0.000 0.825 238 E CB 0.729 30.389 29.700 -0.066 0.000 1.243 238 E HN 0.108 nan 8.360 nan 0.000 0.438 239 C N 2.019 121.123 119.300 -0.326 0.000 2.563 239 C HA 0.782 5.243 4.460 0.000 0.000 0.314 239 C C -0.267 174.330 174.990 -0.656 0.000 1.199 239 C CA -0.505 58.120 59.018 -0.656 0.000 1.564 239 C CB 0.384 27.376 27.740 -1.247 0.000 2.173 239 C HN 0.692 nan 8.230 nan 0.000 0.485 240 I N 0.814 121.094 120.570 -0.483 0.000 2.689 240 I HA 0.633 4.803 4.170 0.000 0.000 0.299 240 I C -0.964 175.237 176.117 0.140 0.000 1.059 240 I CA -0.393 60.856 61.300 -0.084 0.000 1.055 240 I CB 1.887 39.920 38.000 0.055 0.000 1.243 240 I HN 0.499 nan 8.210 nan 0.000 0.425 241 N N 5.478 124.421 118.700 0.405 0.000 2.444 241 N HA 0.471 5.211 4.740 0.000 0.000 0.262 241 N C -2.154 173.608 175.510 0.420 0.000 0.974 241 N CA -2.571 50.742 53.050 0.439 0.000 0.933 241 N CB 1.879 40.607 38.487 0.402 0.000 1.137 241 N HN 0.338 nan 8.380 nan 0.000 0.498 242 P HA -0.165 nan 4.420 nan 0.000 0.217 242 P C 0.622 178.120 177.300 0.330 0.000 1.148 242 P CA 1.464 64.753 63.100 0.316 0.000 0.834 242 P CB 0.317 32.145 31.700 0.213 0.000 0.783 243 Q N -1.118 118.821 119.800 0.231 0.000 2.364 243 Q HA -0.120 4.220 4.340 0.000 0.000 0.207 243 Q C 0.998 177.052 176.000 0.089 0.000 0.970 243 Q CA 0.835 56.725 55.803 0.146 0.000 0.888 243 Q CB -0.359 28.440 28.738 0.101 0.000 0.951 243 Q HN 0.336 nan 8.270 nan 0.000 0.469 244 D N -0.545 119.884 120.400 0.048 0.000 2.349 244 D HA 0.027 4.667 4.640 0.000 0.000 0.224 244 D C -0.419 175.593 176.300 -0.480 0.000 1.029 244 D CA 0.571 54.421 54.000 -0.250 0.000 0.879 244 D CB 0.221 40.763 40.800 -0.431 0.000 0.906 244 D HN 0.051 nan 8.370 nan 0.000 0.528 245 F N -0.273 119.704 119.950 0.044 0.000 2.538 245 F HA 0.225 4.753 4.527 0.000 0.000 0.325 245 F C 1.544 177.365 175.800 0.034 0.000 1.066 245 F CA -1.017 57.004 58.000 0.035 0.000 0.946 245 F CB 1.608 40.628 39.000 0.034 0.000 1.199 245 F HN -0.319 nan 8.300 nan 0.000 0.473 246 S N -0.823 115.001 115.700 0.207 0.000 2.517 246 S HA 0.253 4.723 4.470 0.000 0.000 0.214 246 S C 0.284 174.954 174.600 0.116 0.000 0.991 246 S CA -0.207 58.068 58.200 0.125 0.000 0.906 246 S CB -0.203 63.044 63.200 0.079 0.000 0.789 246 S HN 0.517 nan 8.310 nan 0.000 0.513 247 K N 1.917 122.401 120.400 0.141 0.000 2.095 247 K HA 0.499 4.819 4.320 0.000 0.000 0.252 247 K C -2.929 173.708 176.600 0.062 0.000 0.977 247 K CA -2.419 53.916 56.287 0.081 0.000 0.900 247 K CB 0.469 33.005 32.500 0.060 0.000 1.060 247 K HN 0.018 nan 8.250 nan 0.000 0.449 248 P HA -0.066 nan 4.420 nan 0.000 0.265 248 P C 0.585 177.881 177.300 -0.007 0.000 1.187 248 P CA -0.003 63.111 63.100 0.023 0.000 0.766 248 P CB 0.378 32.083 31.700 0.009 0.000 0.820 249 I N 2.785 123.364 120.570 0.015 0.000 2.315 249 I HA -0.295 3.876 4.170 0.000 0.000 0.251 249 I C 2.080 178.188 176.117 -0.016 0.000 1.125 249 I CA 1.652 62.943 61.300 -0.015 0.000 1.392 249 I CB -0.603 37.470 38.000 0.122 0.000 1.065 249 I HN 0.411 nan 8.210 nan 0.000 0.424 250 Q N -0.068 119.739 119.800 0.011 0.000 2.119 250 Q HA -0.239 4.101 4.340 0.000 0.000 0.201 250 Q C 1.866 177.832 176.000 -0.057 0.000 0.972 250 Q CA 1.821 57.618 55.803 -0.009 0.000 0.847 250 Q CB -0.832 27.880 28.738 -0.043 0.000 0.903 250 Q HN 0.610 nan 8.270 nan 0.000 0.433 251 E N 0.744 120.906 120.200 -0.063 0.000 2.106 251 E HA -0.091 4.259 4.350 0.000 0.000 0.192 251 E C 2.245 178.784 176.600 -0.102 0.000 0.984 251 E CA 1.161 57.519 56.400 -0.071 0.000 0.806 251 E CB 0.095 29.767 29.700 -0.046 0.000 0.750 251 E HN 0.159 nan 8.360 nan 0.000 0.458 252 V N 1.444 121.259 119.914 -0.166 0.000 2.295 252 V HA -0.270 3.850 4.120 0.000 0.000 0.246 252 V C 2.316 178.278 176.094 -0.221 0.000 1.049 252 V CA 1.527 63.654 62.300 -0.289 0.000 1.024 252 V CB -0.428 30.984 31.823 -0.685 0.000 0.648 252 V HN 0.258 nan 8.190 nan 0.000 0.447 253 L N -0.780 120.338 121.223 -0.176 0.000 2.046 253 L HA -0.181 4.160 4.340 0.000 0.000 0.208 253 L C 2.362 179.183 176.870 -0.082 0.000 1.077 253 L CA 1.639 56.410 54.840 -0.114 0.000 0.747 253 L CB -0.480 41.547 42.059 -0.054 0.000 0.896 253 L HN 0.257 nan 8.230 nan 0.000 0.432 254 I N -0.129 120.388 120.570 -0.088 0.000 2.163 254 I HA -0.330 3.840 4.170 0.000 0.000 0.243 254 I C 2.656 178.726 176.117 -0.079 0.000 1.085 254 I CA 1.724 62.964 61.300 -0.100 0.000 1.347 254 I CB -0.302 37.627 38.000 -0.119 0.000 1.044 254 I HN 0.386 nan 8.210 nan 0.000 0.408 255 E N 1.046 121.204 120.200 -0.069 0.000 2.204 255 E HA -0.218 4.132 4.350 0.000 0.000 0.194 255 E C 2.259 178.842 176.600 -0.028 0.000 0.989 255 E CA 1.014 57.388 56.400 -0.044 0.000 0.824 255 E CB -0.011 29.668 29.700 -0.035 0.000 0.756 255 E HN 0.462 nan 8.360 nan 0.000 0.477 256 M N 0.254 119.830 119.600 -0.040 0.000 2.419 256 M HA -0.029 4.451 4.480 0.000 0.000 0.264 256 M C 1.517 177.815 176.300 -0.003 0.000 1.082 256 M CA 1.546 56.833 55.300 -0.022 0.000 1.119 256 M CB 0.427 32.999 32.600 -0.045 0.000 1.398 256 M HN 0.165 nan 8.290 nan 0.000 0.453 257 T N -4.743 109.810 114.554 -0.002 0.000 3.132 257 T HA 0.174 4.524 4.350 0.000 0.000 0.274 257 T C 0.122 174.854 174.700 0.053 0.000 1.011 257 T CA -0.144 61.976 62.100 0.034 0.000 0.899 257 T CB -0.086 68.810 68.868 0.047 0.000 1.089 257 T HN 0.336 nan 8.240 nan 0.000 0.543 258 D N 0.502 120.914 120.400 0.019 0.000 2.705 258 D HA -0.068 4.572 4.640 0.000 0.000 0.240 258 D C 1.104 177.398 176.300 -0.011 0.000 1.137 258 D CA 1.745 55.757 54.000 0.020 0.000 0.677 258 D CB -1.362 39.476 40.800 0.063 0.000 1.049 258 D HN 0.903 nan 8.370 nan 0.000 0.427 259 G N -1.383 107.336 108.800 -0.136 0.000 2.705 259 G HA2 0.433 4.393 3.960 0.000 0.000 0.193 259 G HA3 0.433 4.393 3.960 0.000 0.000 0.193 259 G C 1.028 175.621 174.900 -0.512 0.000 1.015 259 G CA 0.591 45.426 45.100 -0.441 0.000 0.743 259 G HN 1.708 nan 8.290 nan 0.000 0.476 260 G N -1.562 107.120 108.800 -0.196 0.000 2.357 260 G HA2 0.496 4.456 3.960 0.000 0.000 0.643 260 G HA3 0.496 4.456 3.960 0.000 0.000 0.643 260 G C -0.122 174.797 174.900 0.031 0.000 1.358 260 G CA 0.224 45.249 45.100 -0.126 0.000 0.986 260 G HN 1.819 nan 8.290 nan 0.000 0.620 261 V N -1.410 118.517 119.914 0.021 0.000 2.953 261 V HA 0.625 4.746 4.120 0.000 0.000 0.304 261 V C 1.007 177.128 176.094 0.046 0.000 1.073 261 V CA 0.564 62.908 62.300 0.074 0.000 1.064 261 V CB 1.591 33.466 31.823 0.087 0.000 1.047 261 V HN 0.665 nan 8.190 nan 0.000 0.478 262 D N 0.284 120.739 120.400 0.092 0.000 2.162 262 D HA 0.059 4.699 4.640 0.000 0.000 0.203 262 D C -0.162 175.872 176.300 -0.442 0.000 0.967 262 D CA 1.994 55.971 54.000 -0.038 0.000 0.840 262 D CB -0.027 40.823 40.800 0.084 0.000 0.972 262 D HN 0.722 nan 8.370 nan 0.000 0.482 263 Y N -0.648 119.690 120.300 0.064 0.000 2.457 263 Y HA 0.331 4.882 4.550 0.000 0.000 0.343 263 Y C -0.078 175.765 175.900 -0.095 0.000 0.994 263 Y CA -1.079 56.975 58.100 -0.078 0.000 1.031 263 Y CB 2.143 40.571 38.460 -0.052 0.000 1.246 263 Y HN -0.275 nan 8.280 nan 0.000 0.449 264 S N 1.758 117.371 115.700 -0.145 0.000 2.568 264 S HA 0.880 5.350 4.470 0.000 0.000 0.293 264 S C -1.538 172.893 174.600 -0.280 0.000 1.089 264 S CA -0.740 57.473 58.200 0.021 0.000 0.945 264 S CB 1.466 64.752 63.200 0.144 0.000 1.077 264 S HN 0.359 nan 8.310 nan 0.000 0.485 265 F N 0.600 120.720 119.950 0.282 0.000 2.539 265 F HA 0.485 5.012 4.527 0.000 0.000 0.318 265 F C 0.154 176.110 175.800 0.260 0.000 1.135 265 F CA -0.653 57.477 58.000 0.218 0.000 0.915 265 F CB 1.926 41.025 39.000 0.166 0.000 1.176 265 F HN 0.610 nan 8.300 nan 0.000 0.440 266 E N 2.575 122.953 120.200 0.297 0.000 2.081 266 E HA 0.323 4.674 4.350 0.000 0.000 0.281 266 E C -0.969 175.749 176.600 0.196 0.000 0.986 266 E CA -0.099 56.422 56.400 0.202 0.000 0.796 266 E CB 1.208 30.945 29.700 0.062 0.000 1.085 266 E HN 0.796 nan 8.360 nan 0.000 0.398 267 C N 6.090 125.514 119.300 0.207 0.000 2.667 267 C HA 0.431 4.891 4.460 0.000 0.000 0.261 267 C C 1.391 176.435 174.990 0.090 0.000 1.590 267 C CA -0.350 58.750 59.018 0.137 0.000 1.668 267 C CB -1.228 26.597 27.740 0.141 0.000 2.962 267 C HN 0.709 nan 8.230 nan 0.000 0.525 268 I N -0.118 120.491 120.570 0.065 0.000 4.046 268 I HA 0.338 4.508 4.170 0.000 0.000 0.285 268 I C 1.763 177.852 176.117 -0.047 0.000 1.183 268 I CA 0.892 62.209 61.300 0.029 0.000 1.337 268 I CB 0.053 38.101 38.000 0.080 0.000 1.478 268 I HN 0.354 nan 8.210 nan 0.000 0.452 269 G N 2.734 111.515 108.800 -0.033 0.000 2.167 269 G HA2 -0.209 3.751 3.960 0.000 0.000 0.194 269 G HA3 -0.209 3.751 3.960 0.000 0.000 0.194 269 G C -0.320 174.562 174.900 -0.029 0.000 1.027 269 G CA -0.231 44.828 45.100 -0.068 0.000 0.717 269 G HN 0.300 nan 8.290 nan 0.000 0.501 270 N N 0.637 119.337 118.700 0.000 0.000 2.476 270 N HA 0.382 5.122 4.740 0.000 0.000 0.257 270 N C 1.766 177.284 175.510 0.013 0.000 0.970 270 N CA 0.168 53.229 53.050 0.017 0.000 0.938 270 N CB 1.803 40.313 38.487 0.040 0.000 1.144 270 N HN 0.576 nan 8.380 nan 0.000 0.500 271 V N 2.633 122.554 119.914 0.012 0.000 2.568 271 V HA -0.165 3.955 4.120 0.000 0.000 0.253 271 V C 1.836 177.954 176.094 0.040 0.000 1.072 271 V CA 1.384 63.695 62.300 0.018 0.000 1.084 271 V CB -0.480 31.349 31.823 0.009 0.000 0.676 271 V HN 0.510 nan 8.190 nan 0.000 0.469 272 K N 0.320 120.739 120.400 0.032 0.000 2.103 272 K HA 0.062 4.382 4.320 0.000 0.000 0.204 272 K C 2.109 178.710 176.600 0.002 0.000 1.052 272 K CA 1.364 57.668 56.287 0.029 0.000 0.945 272 K CB -0.230 32.289 32.500 0.033 0.000 0.722 272 K HN 0.481 nan 8.250 nan 0.000 0.443 273 V N 1.482 121.389 119.914 -0.013 0.000 2.667 273 V HA -0.180 3.940 4.120 0.000 0.000 0.252 273 V C 2.122 178.099 176.094 -0.195 0.000 1.065 273 V CA 1.372 63.615 62.300 -0.094 0.000 1.083 273 V CB -0.382 31.423 31.823 -0.030 0.000 0.692 273 V HN 0.322 nan 8.190 nan 0.000 0.468 274 M N -0.357 119.214 119.600 -0.049 0.000 2.117 274 M HA -0.187 4.293 4.480 0.000 0.000 0.262 274 M C 2.446 178.824 176.300 0.129 0.000 1.065 274 M CA 1.901 57.236 55.300 0.058 0.000 1.114 274 M CB -0.463 32.226 32.600 0.149 0.000 1.361 274 M HN 0.205 nan 8.290 nan 0.000 0.408 275 R N 0.576 121.150 120.500 0.123 0.000 2.081 275 R HA -0.126 4.214 4.340 0.000 0.000 0.235 275 R C 2.147 178.350 176.300 -0.161 0.000 1.131 275 R CA 1.668 57.789 56.100 0.035 0.000 0.960 275 R CB -0.285 30.055 30.300 0.066 0.000 0.856 275 R HN 0.341 nan 8.270 nan 0.000 0.436 276 A N 0.776 123.498 122.820 -0.164 0.000 1.902 276 A HA -0.108 4.212 4.320 0.000 0.000 0.217 276 A C 2.375 179.764 177.584 -0.325 0.000 1.181 276 A CA 1.688 53.606 52.037 -0.199 0.000 0.623 276 A CB -0.808 18.107 19.000 -0.142 0.000 0.818 276 A HN 0.561 nan 8.150 nan 0.000 0.443 277 A N -0.509 121.971 122.820 -0.567 0.000 1.902 277 A HA -0.040 4.280 4.320 0.000 0.000 0.217 277 A C 2.156 179.542 177.584 -0.331 0.000 1.181 277 A CA 1.753 53.419 52.037 -0.619 0.000 0.623 277 A CB -0.595 18.006 19.000 -0.666 0.000 0.818 277 A HN 0.728 nan 8.150 nan 0.000 0.443 278 L N 0.057 121.021 121.223 -0.431 0.000 2.027 278 L HA -0.113 4.227 4.340 0.000 0.000 0.206 278 L C 2.109 178.714 176.870 -0.441 0.000 1.074 278 L CA 2.432 56.900 54.840 -0.621 0.000 0.745 278 L CB -0.602 40.701 42.059 -1.261 0.000 0.898 278 L HN 0.499 nan 8.230 nan 0.000 0.433 279 E N -0.395 119.589 120.200 -0.359 0.000 2.338 279 E HA -0.110 4.240 4.350 0.000 0.000 0.197 279 E C 1.944 178.432 176.600 -0.187 0.000 1.007 279 E CA 0.720 56.970 56.400 -0.251 0.000 0.849 279 E CB -0.212 29.375 29.700 -0.188 0.000 0.774 279 E HN 0.650 nan 8.360 nan 0.000 0.506 280 A N 0.517 123.249 122.820 -0.146 0.000 2.206 280 A HA -0.010 4.310 4.320 0.000 0.000 0.211 280 A C 1.020 178.544 177.584 -0.099 0.000 1.158 280 A CA 0.007 52.005 52.037 -0.066 0.000 0.761 280 A CB -0.167 18.890 19.000 0.095 0.000 0.801 280 A HN 0.205 nan 8.150 nan 0.000 0.473 281 C N 0.652 119.851 119.300 -0.167 0.000 2.605 281 C HA 0.270 4.730 4.460 0.000 0.000 0.404 281 C C 0.857 175.694 174.990 -0.256 0.000 1.284 281 C CA -0.722 58.181 59.018 -0.193 0.000 2.199 281 C CB -0.387 27.207 27.740 -0.244 0.000 2.647 281 C HN 0.594 nan 8.230 nan 0.000 0.604 282 H N 2.519 121.358 119.070 -0.385 0.000 2.897 282 H HA 0.086 4.643 4.556 0.000 0.000 0.347 282 H C 0.341 175.247 175.328 -0.704 0.000 1.068 282 H CA 0.748 56.457 56.048 -0.566 0.000 1.426 282 H CB 0.502 29.804 29.762 -0.766 0.000 1.410 282 H HN 0.641 nan 8.280 nan 0.000 0.597 283 K N 1.726 121.785 120.400 -0.568 0.000 2.380 283 K HA 0.077 4.397 4.320 0.000 0.000 0.267 283 K C 1.034 177.360 176.600 -0.457 0.000 0.990 283 K CA 0.853 56.884 56.287 -0.428 0.000 0.946 283 K CB 0.116 32.394 32.500 -0.369 0.000 0.937 283 K HN 0.863 nan 8.250 nan 0.000 0.491 284 G N 3.135 111.749 108.800 -0.310 0.000 2.550 284 G HA2 -0.297 3.663 3.960 0.000 0.000 0.233 284 G HA3 -0.297 3.663 3.960 0.000 0.000 0.233 284 G C 0.248 175.151 174.900 0.005 0.000 1.170 284 G CA 0.907 45.923 45.100 -0.139 0.000 0.693 284 G HN 0.936 nan 8.290 nan 0.000 0.512 285 W N 0.235 121.481 121.300 -0.090 0.000 1.807 285 W HA 0.640 5.301 4.660 0.001 0.000 0.251 285 W C 0.809 177.199 176.519 -0.215 0.000 0.848 285 W CA -0.242 57.015 57.345 -0.147 0.000 1.157 285 W CB -0.254 29.107 29.460 -0.166 0.000 0.992 285 W HN 0.703 nan 8.180 nan 0.000 0.506 286 G N 1.905 110.489 108.800 -0.360 0.000 2.432 286 G HA2 0.400 4.360 3.960 0.000 0.000 0.239 286 G HA3 0.400 4.360 3.960 0.000 0.000 0.239 286 G C -0.942 173.806 174.900 -0.254 0.000 1.291 286 G CA 0.224 45.136 45.100 -0.313 0.000 0.863 286 G HN 0.113 nan 8.290 nan 0.000 0.560 287 V N 1.034 120.769 119.914 -0.299 0.000 2.577 287 V HA 0.570 4.690 4.120 0.000 0.000 0.303 287 V C -0.009 175.989 176.094 -0.160 0.000 1.042 287 V CA -0.790 61.405 62.300 -0.174 0.000 0.872 287 V CB 1.856 33.644 31.823 -0.058 0.000 0.998 287 V HN 0.808 nan 8.190 nan 0.000 0.423 288 S N 3.552 119.174 115.700 -0.131 0.000 2.473 288 S HA 0.759 5.229 4.470 0.000 0.000 0.307 288 S C -0.875 173.736 174.600 0.018 0.000 1.094 288 S CA -0.441 57.683 58.200 -0.127 0.000 1.070 288 S CB 1.485 64.568 63.200 -0.196 0.000 1.019 288 S HN 0.494 nan 8.310 nan 0.000 0.480 289 V N 5.544 125.406 119.914 -0.087 0.000 2.384 289 V HA 0.423 4.544 4.120 0.000 0.000 0.287 289 V C -0.185 175.986 176.094 0.128 0.000 1.020 289 V CA -0.776 61.545 62.300 0.036 0.000 0.850 289 V CB 1.603 33.437 31.823 0.019 0.000 0.987 289 V HN 0.724 nan 8.190 nan 0.000 0.436 290 V N 6.187 126.174 119.914 0.122 0.000 2.455 290 V HA 0.176 4.296 4.120 0.000 0.000 0.273 290 V C 0.767 176.913 176.094 0.088 0.000 1.045 290 V CA 0.218 62.571 62.300 0.089 0.000 0.976 290 V CB 1.314 33.129 31.823 -0.012 0.000 0.993 290 V HN 0.758 nan 8.190 nan 0.000 0.475 291 V N 3.835 123.816 119.914 0.112 0.000 3.359 291 V HA 0.298 4.419 4.120 0.000 0.000 0.245 291 V C 1.391 177.522 176.094 0.061 0.000 1.247 291 V CA 0.721 63.086 62.300 0.107 0.000 1.145 291 V CB 0.018 31.932 31.823 0.151 0.000 0.906 291 V HN 0.853 nan 8.190 nan 0.000 0.464 292 G N 0.620 109.444 108.800 0.040 0.000 2.527 292 G HA2 0.417 4.377 3.960 0.000 0.000 0.248 292 G HA3 0.417 4.377 3.960 0.000 0.000 0.248 292 G C -0.622 174.246 174.900 -0.052 0.000 1.231 292 G CA -0.036 45.051 45.100 -0.022 0.000 0.838 292 G HN 0.092 nan 8.290 nan 0.000 0.570 293 V N 1.905 121.756 119.914 -0.106 0.000 2.333 293 V HA 0.523 4.643 4.120 0.000 0.000 0.274 293 V C 0.894 176.899 176.094 -0.149 0.000 1.028 293 V CA -0.688 61.547 62.300 -0.110 0.000 0.851 293 V CB 0.525 32.288 31.823 -0.101 0.000 1.000 293 V HN 1.028 nan 8.190 nan 0.000 0.456 294 A N 4.494 127.249 122.820 -0.109 0.000 2.351 294 A HA 0.764 5.084 4.320 0.000 0.000 0.257 294 A C 0.788 178.306 177.584 -0.111 0.000 1.087 294 A CA 0.145 52.127 52.037 -0.092 0.000 0.798 294 A CB 0.431 19.396 19.000 -0.059 0.000 1.033 294 A HN 1.299 nan 8.150 nan 0.000 0.488 295 A N 1.567 124.345 122.820 -0.071 0.000 2.483 295 A HA 0.456 4.777 4.320 0.000 0.000 0.238 295 A C 0.912 178.526 177.584 0.049 0.000 1.070 295 A CA 0.114 52.145 52.037 -0.011 0.000 0.770 295 A CB -0.350 18.705 19.000 0.092 0.000 1.008 295 A HN 0.994 nan 8.150 nan 0.000 0.497 296 S N 0.329 116.110 115.700 0.136 0.000 2.563 296 S HA 0.402 4.872 4.470 0.000 0.000 0.284 296 S C 1.586 176.231 174.600 0.074 0.000 1.331 296 S CA 1.010 59.274 58.200 0.106 0.000 1.047 296 S CB 0.542 63.830 63.200 0.147 0.000 0.859 296 S HN 2.177 nan 8.310 nan 0.000 0.514 297 G N 2.284 111.111 108.800 0.044 0.000 2.383 297 G HA2 -0.219 3.741 3.960 0.000 0.000 0.229 297 G HA3 -0.219 3.741 3.960 0.000 0.000 0.229 297 G C -0.101 174.811 174.900 0.020 0.000 1.089 297 G CA 0.027 45.147 45.100 0.033 0.000 0.640 297 G HN 0.663 nan 8.290 nan 0.000 0.510 298 E N 1.890 122.102 120.200 0.019 0.000 2.390 298 E HA 0.473 4.823 4.350 0.000 0.000 0.261 298 E C 0.323 176.915 176.600 -0.013 0.000 1.076 298 E CA 0.501 56.906 56.400 0.008 0.000 0.905 298 E CB 0.452 30.158 29.700 0.011 0.000 0.984 298 E HN 0.746 nan 8.360 nan 0.000 0.427 299 E N 1.780 121.970 120.200 -0.016 0.000 2.393 299 E HA 0.508 4.858 4.350 0.000 0.000 0.273 299 E C -0.391 176.188 176.600 -0.037 0.000 0.918 299 E CA -0.847 55.529 56.400 -0.040 0.000 0.773 299 E CB 1.298 30.977 29.700 -0.034 0.000 1.275 299 E HN 0.424 nan 8.360 nan 0.000 0.451 300 I N -1.433 119.085 120.570 -0.086 0.000 2.664 300 I HA 0.854 5.024 4.170 0.000 0.000 0.308 300 I C -0.378 175.757 176.117 0.031 0.000 0.984 300 I CA -0.877 60.392 61.300 -0.051 0.000 1.213 300 I CB 1.585 39.416 38.000 -0.282 0.000 1.379 300 I HN 0.675 nan 8.210 nan 0.000 0.501 301 A N 2.899 125.831 122.820 0.187 0.000 2.609 301 A HA 0.873 5.193 4.320 0.000 0.000 0.291 301 A C -0.523 177.215 177.584 0.256 0.000 1.096 301 A CA -0.422 51.732 52.037 0.196 0.000 0.684 301 A CB 1.958 21.018 19.000 0.100 0.000 1.282 301 A HN 0.911 nan 8.150 nan 0.000 0.412 302 T N -0.573 114.093 114.554 0.186 0.000 2.686 302 T HA 0.430 4.780 4.350 0.000 0.000 0.308 302 T C -1.582 173.163 174.700 0.075 0.000 1.667 302 T CA -0.649 61.504 62.100 0.088 0.000 0.987 302 T CB 0.928 69.788 68.868 -0.012 0.000 1.652 302 T HN 0.758 nan 8.240 nan 0.000 0.496 303 R N 2.052 122.581 120.500 0.047 0.000 2.297 303 R HA 0.332 4.673 4.340 0.000 0.000 0.308 303 R C -1.433 174.920 176.300 0.087 0.000 1.029 303 R CA -1.924 54.217 56.100 0.068 0.000 0.929 303 R CB 1.090 31.431 30.300 0.069 0.000 1.046 303 R HN 0.459 nan 8.270 nan 0.000 0.461 304 P HA -0.234 nan 4.420 nan 0.000 0.220 304 P C 1.004 178.356 177.300 0.086 0.000 1.144 304 P CA 1.173 64.320 63.100 0.079 0.000 0.800 304 P CB 0.041 31.784 31.700 0.073 0.000 0.772 305 F N 1.712 121.640 119.950 -0.036 0.000 2.202 305 F HA -0.193 4.334 4.527 0.001 0.000 0.301 305 F C 2.218 177.974 175.800 -0.074 0.000 1.082 305 F CA 1.557 59.528 58.000 -0.049 0.000 1.313 305 F CB -0.645 38.325 39.000 -0.051 0.000 1.024 305 F HN -0.161 nan 8.300 nan 0.000 0.495 306 Q N -0.159 119.597 119.800 -0.072 0.000 2.124 306 Q HA -0.154 4.187 4.340 0.000 0.000 0.202 306 Q C 2.240 178.086 176.000 -0.256 0.000 0.977 306 Q CA 1.295 56.968 55.803 -0.216 0.000 0.850 306 Q CB -0.625 28.003 28.738 -0.183 0.000 0.901 306 Q HN 0.396 nan 8.270 nan 0.000 0.429 307 L N -0.833 120.291 121.223 -0.165 0.000 2.127 307 L HA -0.053 4.287 4.340 0.000 0.000 0.203 307 L C 2.386 179.170 176.870 -0.143 0.000 1.080 307 L CA 0.799 55.563 54.840 -0.126 0.000 0.768 307 L CB -1.018 41.019 42.059 -0.037 0.000 0.924 307 L HN -0.062 nan 8.230 nan 0.000 0.444 308 V N -0.183 119.644 119.914 -0.145 0.000 2.392 308 V HA -0.260 3.860 4.120 0.000 0.000 0.249 308 V C 2.046 178.003 176.094 -0.228 0.000 1.059 308 V CA 2.065 64.281 62.300 -0.139 0.000 1.051 308 V CB -1.169 30.604 31.823 -0.083 0.000 0.658 308 V HN 0.663 nan 8.190 nan 0.000 0.455 309 T N -2.274 112.032 114.554 -0.413 0.000 3.380 309 T HA 0.424 4.774 4.350 0.000 0.000 0.250 309 T C 1.284 175.805 174.700 -0.298 0.000 1.082 309 T CA 0.692 62.529 62.100 -0.439 0.000 0.968 309 T CB 0.217 68.619 68.868 -0.777 0.000 1.027 309 T HN 0.843 nan 8.240 nan 0.000 0.575 310 G N 1.357 110.028 108.800 -0.214 0.000 2.218 310 G HA2 -0.203 3.758 3.960 0.000 0.000 0.216 310 G HA3 -0.203 3.758 3.960 0.000 0.000 0.216 310 G C 0.187 174.990 174.900 -0.161 0.000 0.994 310 G CA -0.624 44.383 45.100 -0.156 0.000 0.637 310 G HN 0.643 nan 8.290 nan 0.000 0.505 311 R N 0.646 121.021 120.500 -0.209 0.000 2.531 311 R HA 0.607 4.947 4.340 0.000 0.000 0.273 311 R C -0.502 175.711 176.300 -0.145 0.000 1.070 311 R CA 0.252 56.224 56.100 -0.213 0.000 1.112 311 R CB 0.913 31.040 30.300 -0.289 0.000 1.049 311 R HN 0.136 nan 8.270 nan 0.000 0.508 312 T N 1.380 115.864 114.554 -0.118 0.000 2.841 312 T HA 0.239 4.590 4.350 0.000 0.000 0.283 312 T C -1.344 173.377 174.700 0.035 0.000 1.000 312 T CA -0.556 61.531 62.100 -0.022 0.000 0.977 312 T CB 1.030 69.900 68.868 0.003 0.000 0.979 312 T HN 0.346 nan 8.240 nan 0.000 0.446 313 W N 4.079 125.346 121.300 -0.056 0.000 2.376 313 W HA 0.571 5.231 4.660 0.000 0.000 0.312 313 W C -0.188 176.308 176.519 -0.039 0.000 1.060 313 W CA -1.285 56.027 57.345 -0.056 0.000 1.221 313 W CB 0.849 30.278 29.460 -0.052 0.000 1.281 313 W HN 0.601 nan 8.180 nan 0.000 0.456 314 K N 2.014 122.577 120.400 0.272 0.000 2.409 314 K HA 0.888 5.208 4.320 0.000 0.000 0.252 314 K C -0.139 176.497 176.600 0.060 0.000 1.036 314 K CA -1.009 55.342 56.287 0.107 0.000 0.871 314 K CB 2.342 34.891 32.500 0.082 0.000 1.374 314 K HN 0.486 nan 8.250 nan 0.000 0.459 315 G N -0.534 108.279 108.800 0.022 0.000 2.708 315 G HA2 0.577 4.537 3.960 0.000 0.000 0.289 315 G HA3 0.577 4.537 3.960 0.000 0.000 0.289 315 G C -1.554 173.362 174.900 0.026 0.000 1.416 315 G CA -0.275 44.832 45.100 0.012 0.000 0.829 315 G HN 0.364 nan 8.290 nan 0.000 0.480 316 T N -1.614 112.962 114.554 0.038 0.000 2.889 316 T HA 0.710 5.060 4.350 0.000 0.000 0.315 316 T C -1.380 173.359 174.700 0.065 0.000 1.291 316 T CA 0.274 62.395 62.100 0.036 0.000 1.028 316 T CB 1.541 70.424 68.868 0.026 0.000 1.235 316 T HN 1.703 nan 8.240 nan 0.000 0.491 317 A N 2.601 125.469 122.820 0.081 0.000 2.353 317 A HA 0.734 5.055 4.320 0.000 0.000 0.299 317 A C -0.131 177.596 177.584 0.239 0.000 1.089 317 A CA -0.528 51.601 52.037 0.153 0.000 0.736 317 A CB 0.229 19.301 19.000 0.120 0.000 1.195 317 A HN 1.599 nan 8.150 nan 0.000 0.447 318 F N 2.273 122.298 119.950 0.124 0.000 3.048 318 F HA -0.244 4.283 4.527 0.000 0.000 0.269 318 F C 1.443 177.348 175.800 0.174 0.000 0.960 318 F CA 1.650 59.736 58.000 0.142 0.000 0.909 318 F CB -0.848 38.131 39.000 -0.034 0.000 0.837 318 F HN 2.125 nan 8.300 nan 0.000 0.768 319 G N 0.173 108.966 108.800 -0.012 0.000 2.212 319 G HA2 0.044 4.004 3.960 0.000 0.000 0.267 319 G HA3 0.044 4.004 3.960 0.000 0.000 0.267 319 G C 2.202 176.781 174.900 -0.536 0.000 1.002 319 G CA 1.240 46.192 45.100 -0.247 0.000 0.729 319 G HN 2.385 nan 8.290 nan 0.000 0.517 320 G N -2.441 106.209 108.800 -0.249 0.000 2.168 320 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 320 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 320 G C 0.407 175.171 174.900 -0.228 0.000 0.977 320 G CA 0.550 45.509 45.100 -0.234 0.000 0.659 320 G HN 1.165 nan 8.290 nan 0.000 0.533 321 W N 1.201 122.467 121.300 -0.057 0.000 2.304 321 W HA 0.541 5.201 4.660 0.000 0.000 0.313 321 W C 0.949 177.522 176.519 0.089 0.000 1.323 321 W CA -0.782 56.542 57.345 -0.035 0.000 1.223 321 W CB 0.668 30.022 29.460 -0.177 0.000 1.237 321 W HN -0.049 nan 8.180 nan 0.000 0.535 322 K N 3.023 123.604 120.400 0.302 0.000 2.336 322 K HA -0.016 4.304 4.320 0.000 0.000 0.290 322 K C 1.385 178.130 176.600 0.241 0.000 1.067 322 K CA 0.107 56.520 56.287 0.210 0.000 0.962 322 K CB 0.693 33.279 32.500 0.143 0.000 1.008 322 K HN 0.647 nan 8.250 nan 0.000 0.467 323 S N 2.046 117.895 115.700 0.248 0.000 2.389 323 S HA -0.232 4.238 4.470 0.000 0.000 0.229 323 S C 1.863 176.536 174.600 0.122 0.000 1.048 323 S CA 1.792 60.131 58.200 0.233 0.000 1.117 323 S CB -0.519 62.713 63.200 0.054 0.000 1.020 323 S HN 0.371 nan 8.310 nan 0.000 0.430 324 V N 3.844 123.797 119.914 0.066 0.000 2.392 324 V HA -0.201 3.919 4.120 0.000 0.000 0.249 324 V C 2.877 178.997 176.094 0.044 0.000 1.059 324 V CA 2.226 64.550 62.300 0.040 0.000 1.051 324 V CB -1.140 30.698 31.823 0.025 0.000 0.658 324 V HN 0.850 nan 8.190 nan 0.000 0.455 325 E N -0.455 119.782 120.200 0.062 0.000 2.250 325 E HA -0.064 4.286 4.350 0.000 0.000 0.192 325 E C 2.099 178.729 176.600 0.051 0.000 0.986 325 E CA 1.144 57.577 56.400 0.055 0.000 0.849 325 E CB -0.190 29.549 29.700 0.066 0.000 0.797 325 E HN 0.488 nan 8.360 nan 0.000 0.482 326 S N 0.860 116.603 115.700 0.072 0.000 2.388 326 S HA -0.033 4.438 4.470 0.000 0.000 0.223 326 S C 2.131 176.639 174.600 -0.154 0.000 1.034 326 S CA 0.680 58.879 58.200 -0.003 0.000 0.963 326 S CB -0.018 63.258 63.200 0.126 0.000 0.827 326 S HN 0.098 nan 8.310 nan 0.000 0.481 327 V N 3.107 122.973 119.914 -0.080 0.000 2.324 327 V HA -0.133 3.987 4.120 0.000 0.000 0.250 327 V C -0.826 175.215 176.094 -0.088 0.000 1.060 327 V CA 1.866 64.108 62.300 -0.098 0.000 1.042 327 V CB -1.724 30.110 31.823 0.017 0.000 0.650 327 V HN 0.334 nan 8.190 nan 0.000 0.450 328 P HA -0.126 nan 4.420 nan 0.000 0.217 328 P C 1.647 178.922 177.300 -0.043 0.000 1.150 328 P CA 1.243 64.326 63.100 -0.029 0.000 0.832 328 P CB 0.020 31.714 31.700 -0.009 0.000 0.787 329 K N -0.552 119.810 120.400 -0.063 0.000 2.057 329 K HA -0.034 4.287 4.320 0.000 0.000 0.206 329 K C 1.940 178.480 176.600 -0.101 0.000 1.050 329 K CA 1.055 57.304 56.287 -0.063 0.000 0.935 329 K CB -0.854 31.613 32.500 -0.055 0.000 0.715 329 K HN 0.049 nan 8.250 nan 0.000 0.439 330 L N -0.262 120.844 121.223 -0.196 0.000 2.093 330 L HA -0.171 4.170 4.340 0.000 0.000 0.208 330 L C 2.097 178.908 176.870 -0.099 0.000 1.085 330 L CA 0.766 55.470 54.840 -0.226 0.000 0.755 330 L CB -0.400 41.420 42.059 -0.399 0.000 0.904 330 L HN 0.001 nan 8.230 nan 0.000 0.435 331 V N -0.892 118.987 119.914 -0.059 0.000 2.343 331 V HA -0.271 3.849 4.120 0.000 0.000 0.247 331 V C 2.566 178.704 176.094 0.074 0.000 1.051 331 V CA 2.001 64.323 62.300 0.037 0.000 1.036 331 V CB -0.295 31.544 31.823 0.026 0.000 0.654 331 V HN 0.375 nan 8.190 nan 0.000 0.451 332 S N -0.780 114.927 115.700 0.013 0.000 2.383 332 S HA -0.196 4.274 4.470 0.000 0.000 0.227 332 S C 1.918 176.514 174.600 -0.007 0.000 1.026 332 S CA 1.294 59.494 58.200 -0.000 0.000 0.981 332 S CB -0.238 62.957 63.200 -0.008 0.000 0.818 332 S HN 0.668 nan 8.310 nan 0.000 0.472 333 E N -0.352 119.846 120.200 -0.003 0.000 2.150 333 E HA -0.148 4.202 4.350 0.000 0.000 0.193 333 E C 1.752 178.359 176.600 0.010 0.000 0.985 333 E CA 0.876 57.273 56.400 -0.004 0.000 0.814 333 E CB -0.124 29.567 29.700 -0.015 0.000 0.752 333 E HN 0.675 nan 8.360 nan 0.000 0.466 334 Y N 0.831 121.079 120.300 -0.086 0.000 2.184 334 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 334 Y C 1.997 177.869 175.900 -0.046 0.000 1.129 334 Y CA 1.248 59.306 58.100 -0.071 0.000 1.144 334 Y CB -0.092 38.325 38.460 -0.071 0.000 0.995 334 Y HN -0.069 nan 8.280 nan 0.000 0.513 335 M N 0.277 119.692 119.600 -0.309 0.000 2.213 335 M HA -0.132 4.348 4.480 0.000 0.000 0.263 335 M C 2.036 178.183 176.300 -0.255 0.000 1.062 335 M CA 1.816 56.889 55.300 -0.378 0.000 1.105 335 M CB -1.551 30.953 32.600 -0.160 0.000 1.385 335 M HN 0.540 nan 8.290 nan 0.000 0.417 336 S N -1.176 114.431 115.700 -0.155 0.000 2.605 336 S HA 0.158 4.628 4.470 0.000 0.000 0.217 336 S C 0.775 175.316 174.600 -0.097 0.000 0.958 336 S CA -0.085 58.053 58.200 -0.103 0.000 0.919 336 S CB 0.164 63.330 63.200 -0.056 0.000 0.780 336 S HN 0.321 nan 8.310 nan 0.000 0.507 337 K N 0.402 120.723 120.400 -0.131 0.000 3.446 337 K HA -0.173 4.147 4.320 0.000 0.000 0.312 337 K C 0.882 177.458 176.600 -0.039 0.000 1.329 337 K CA 1.219 57.452 56.287 -0.090 0.000 0.935 337 K CB -1.974 30.477 32.500 -0.081 0.000 1.281 337 K HN 0.545 nan 8.250 nan 0.000 0.457 338 K N 0.815 121.199 120.400 -0.026 0.000 2.103 338 K HA 0.003 4.323 4.320 0.000 0.000 0.204 338 K C 0.912 177.507 176.600 -0.008 0.000 1.052 338 K CA 1.454 57.740 56.287 -0.001 0.000 0.945 338 K CB 0.126 32.636 32.500 0.017 0.000 0.722 338 K HN 0.498 nan 8.250 nan 0.000 0.443 339 I N -2.072 118.484 120.570 -0.024 0.000 3.002 339 I HA 0.406 4.577 4.170 0.000 0.000 0.310 339 I C -1.332 174.840 176.117 0.091 0.000 1.087 339 I CA -1.316 59.954 61.300 -0.051 0.000 1.017 339 I CB 2.159 39.988 38.000 -0.285 0.000 1.226 339 I HN -0.254 nan 8.210 nan 0.000 0.443 340 K N 2.168 122.660 120.400 0.153 0.000 2.118 340 K HA 0.666 4.987 4.320 0.000 0.000 0.254 340 K C -0.351 176.470 176.600 0.369 0.000 0.961 340 K CA -0.771 55.668 56.287 0.253 0.000 0.876 340 K CB 2.647 35.227 32.500 0.133 0.000 1.077 340 K HN 0.542 nan 8.250 nan 0.000 0.440 341 V N 0.336 120.430 119.914 0.300 0.000 3.359 341 V HA -0.104 4.017 4.120 0.000 0.000 0.204 341 V C 0.698 176.934 176.094 0.236 0.000 1.410 341 V CA 0.350 62.731 62.300 0.136 0.000 1.303 341 V CB 0.117 31.596 31.823 -0.574 0.000 1.198 341 V HN 0.669 nan 8.190 nan 0.000 0.531 342 D N 1.280 121.776 120.400 0.161 0.000 2.133 342 D HA -0.208 4.432 4.640 0.000 0.000 0.195 342 D C 1.847 178.223 176.300 0.127 0.000 0.997 342 D CA 1.597 55.678 54.000 0.134 0.000 0.840 342 D CB -0.085 40.799 40.800 0.140 0.000 0.947 342 D HN 0.451 nan 8.370 nan 0.000 0.452 343 E N -0.831 119.432 120.200 0.105 0.000 2.333 343 E HA -0.096 4.254 4.350 0.000 0.000 0.198 343 E C 1.410 178.041 176.600 0.051 0.000 1.007 343 E CA 0.421 56.820 56.400 -0.003 0.000 0.845 343 E CB -0.264 29.284 29.700 -0.254 0.000 0.766 343 E HN 0.416 nan 8.360 nan 0.000 0.507 344 F N -0.535 119.522 119.950 0.177 0.000 2.664 344 F HA 0.045 4.572 4.527 0.000 0.000 0.296 344 F C 0.616 176.446 175.800 0.051 0.000 1.125 344 F CA -0.023 58.047 58.000 0.117 0.000 1.444 344 F CB 0.377 39.409 39.000 0.053 0.000 1.114 344 F HN -0.253 nan 8.300 nan 0.000 0.576 345 V N 1.510 121.538 119.914 0.190 0.000 2.405 345 V HA 0.046 4.166 4.120 0.000 0.000 0.264 345 V C 1.050 177.163 176.094 0.031 0.000 1.048 345 V CA 0.648 63.007 62.300 0.099 0.000 0.966 345 V CB 0.442 32.305 31.823 0.066 0.000 1.015 345 V HN 0.405 nan 8.190 nan 0.000 0.477 346 T N 0.302 114.859 114.554 0.005 0.000 2.990 346 T HA 0.240 4.591 4.350 0.000 0.000 0.250 346 T C 0.530 174.950 174.700 -0.467 0.000 1.041 346 T CA 0.210 62.205 62.100 -0.175 0.000 1.010 346 T CB 0.204 69.001 68.868 -0.118 0.000 1.003 346 T HN 0.632 nan 8.240 nan 0.000 0.499 347 H N 0.588 119.669 119.070 0.019 0.000 3.012 347 H HA 0.533 5.090 4.556 0.000 0.000 0.367 347 H C -1.097 174.235 175.328 0.007 0.000 1.211 347 H CA -0.807 55.247 56.048 0.010 0.000 1.139 347 H CB 1.803 31.567 29.762 0.002 0.000 1.838 347 H HN 0.080 nan 8.280 nan 0.000 0.550 348 N N 1.797 120.574 118.700 0.129 0.000 2.249 348 N HA 0.474 5.214 4.740 0.000 0.000 0.296 348 N C -0.953 174.595 175.510 0.064 0.000 1.051 348 N CA -0.410 52.683 53.050 0.072 0.000 0.815 348 N CB 2.917 41.431 38.487 0.044 0.000 1.487 348 N HN 0.370 nan 8.380 nan 0.000 0.475 349 L N 0.294 121.544 121.223 0.046 0.000 2.403 349 L HA 0.507 4.847 4.340 0.000 0.000 0.253 349 L C 0.439 177.336 176.870 0.044 0.000 1.045 349 L CA -0.879 53.984 54.840 0.038 0.000 0.845 349 L CB 1.987 44.060 42.059 0.023 0.000 1.447 349 L HN 0.526 nan 8.230 nan 0.000 0.411 350 S N -0.738 114.992 115.700 0.050 0.000 2.672 350 S HA 0.307 4.777 4.470 0.000 0.000 0.276 350 S C 0.754 175.434 174.600 0.134 0.000 1.207 350 S CA -0.449 57.798 58.200 0.078 0.000 1.002 350 S CB 1.013 64.252 63.200 0.064 0.000 0.998 350 S HN 0.510 nan 8.310 nan 0.000 0.542 351 F N 1.530 121.458 119.950 -0.036 0.000 2.126 351 F HA -0.095 4.432 4.527 0.000 0.000 0.299 351 F C 1.629 177.396 175.800 -0.054 0.000 1.096 351 F CA 1.730 59.698 58.000 -0.053 0.000 1.255 351 F CB -0.939 38.038 39.000 -0.039 0.000 0.997 351 F HN 0.621 nan 8.300 nan 0.000 0.479 352 D N 0.053 120.439 120.400 -0.023 0.000 2.263 352 D HA -0.143 4.497 4.640 0.000 0.000 0.208 352 D C 1.580 177.815 176.300 -0.108 0.000 0.971 352 D CA 1.089 55.008 54.000 -0.134 0.000 0.867 352 D CB -0.312 40.455 40.800 -0.056 0.000 0.929 352 D HN 0.519 nan 8.370 nan 0.000 0.492 353 E N -0.082 120.088 120.200 -0.050 0.000 2.444 353 E HA 0.113 4.463 4.350 0.000 0.000 0.191 353 E C 1.777 178.353 176.600 -0.041 0.000 1.041 353 E CA -0.338 56.040 56.400 -0.037 0.000 0.883 353 E CB 0.404 30.099 29.700 -0.008 0.000 1.024 353 E HN 0.259 nan 8.360 nan 0.000 0.470 354 I N 1.573 122.095 120.570 -0.079 0.000 2.236 354 I HA -0.367 3.803 4.170 0.000 0.000 0.249 354 I C 1.636 177.765 176.117 0.019 0.000 1.102 354 I CA 1.229 62.480 61.300 -0.080 0.000 1.365 354 I CB 0.078 37.958 38.000 -0.200 0.000 1.051 354 I HN 0.163 nan 8.210 nan 0.000 0.420 355 N N 1.111 119.818 118.700 0.012 0.000 2.289 355 N HA -0.194 4.546 4.740 0.000 0.000 0.184 355 N C 1.583 177.172 175.510 0.131 0.000 1.016 355 N CA 1.126 54.233 53.050 0.094 0.000 0.872 355 N CB -0.176 38.297 38.487 -0.024 0.000 0.973 355 N HN 0.524 nan 8.380 nan 0.000 0.433 356 K N 0.800 121.227 120.400 0.045 0.000 2.211 356 K HA 0.019 4.339 4.320 0.000 0.000 0.203 356 K C 2.017 178.609 176.600 -0.013 0.000 1.050 356 K CA 0.849 57.144 56.287 0.014 0.000 0.945 356 K CB 0.005 32.495 32.500 -0.018 0.000 0.732 356 K HN 0.107 nan 8.250 nan 0.000 0.451 357 A N 0.811 123.615 122.820 -0.027 0.000 1.933 357 A HA -0.124 4.196 4.320 0.000 0.000 0.218 357 A C 1.843 179.307 177.584 -0.201 0.000 1.175 357 A CA 1.170 53.121 52.037 -0.143 0.000 0.628 357 A CB -0.586 18.284 19.000 -0.217 0.000 0.814 357 A HN 0.183 nan 8.150 nan 0.000 0.444 358 F N 0.401 120.294 119.950 -0.096 0.000 2.186 358 F HA -0.096 4.431 4.527 0.000 0.000 0.299 358 F C 2.463 178.204 175.800 -0.098 0.000 1.090 358 F CA 1.659 59.592 58.000 -0.113 0.000 1.307 358 F CB -0.264 38.733 39.000 -0.006 0.000 1.019 358 F HN 0.310 nan 8.300 nan 0.000 0.489 359 E N 0.390 120.688 120.200 0.163 0.000 2.077 359 E HA -0.200 4.151 4.350 0.000 0.000 0.193 359 E C 2.259 178.875 176.600 0.027 0.000 0.989 359 E CA 1.266 57.741 56.400 0.124 0.000 0.800 359 E CB -0.474 29.270 29.700 0.073 0.000 0.746 359 E HN 0.407 nan 8.360 nan 0.000 0.452 360 L N 0.527 121.710 121.223 -0.068 0.000 2.083 360 L HA -0.169 4.171 4.340 0.000 0.000 0.209 360 L C 2.693 179.500 176.870 -0.105 0.000 1.083 360 L CA 0.928 55.685 54.840 -0.138 0.000 0.752 360 L CB -0.256 41.629 42.059 -0.291 0.000 0.899 360 L HN 0.234 nan 8.230 nan 0.000 0.433 361 M N -1.111 118.393 119.600 -0.160 0.000 2.132 361 M HA -0.204 4.276 4.480 0.000 0.000 0.263 361 M C 2.288 178.507 176.300 -0.135 0.000 1.065 361 M CA 1.647 56.832 55.300 -0.192 0.000 1.122 361 M CB -0.164 32.226 32.600 -0.350 0.000 1.365 361 M HN 0.268 nan 8.290 nan 0.000 0.411 362 H N -0.736 118.371 119.070 0.060 0.000 2.502 362 H HA 0.045 4.601 4.556 0.000 0.000 0.283 362 H C 2.391 177.748 175.328 0.049 0.000 1.015 362 H CA 1.556 57.646 56.048 0.070 0.000 1.298 362 H CB -0.403 29.406 29.762 0.078 0.000 1.411 362 H HN 0.542 nan 8.280 nan 0.000 0.556 363 S N -0.563 115.208 115.700 0.119 0.000 2.489 363 S HA 0.072 4.543 4.470 0.000 0.000 0.228 363 S C 1.907 176.542 174.600 0.058 0.000 0.995 363 S CA 0.714 58.959 58.200 0.074 0.000 0.934 363 S CB -0.079 63.143 63.200 0.037 0.000 0.771 363 S HN 0.557 nan 8.310 nan 0.000 0.522 364 G N 0.967 109.801 108.800 0.056 0.000 2.162 364 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 364 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 364 G C 0.688 175.616 174.900 0.046 0.000 0.976 364 G CA 0.542 45.674 45.100 0.053 0.000 0.655 364 G HN 0.507 nan 8.290 nan 0.000 0.533 365 K N 0.648 121.074 120.400 0.043 0.000 2.444 365 K HA 0.310 4.631 4.320 0.000 0.000 0.193 365 K C 1.413 178.108 176.600 0.159 0.000 1.024 365 K CA 0.900 57.233 56.287 0.077 0.000 1.077 365 K CB 0.244 32.781 32.500 0.061 0.000 0.833 365 K HN 0.748 nan 8.250 nan 0.000 0.517 366 S N -1.665 114.104 115.700 0.116 0.000 2.671 366 S HA 0.472 4.942 4.470 0.000 0.000 0.299 366 S C 0.466 175.139 174.600 0.121 0.000 1.116 366 S CA -0.929 57.386 58.200 0.192 0.000 0.912 366 S CB 1.268 64.576 63.200 0.181 0.000 1.130 366 S HN -0.189 nan 8.310 nan 0.000 0.501 367 I N -0.200 120.450 120.570 0.134 0.000 3.196 367 I HA 0.423 4.594 4.170 0.000 0.000 0.248 367 I C 0.389 176.574 176.117 0.112 0.000 1.105 367 I CA 0.661 62.030 61.300 0.114 0.000 1.482 367 I CB -0.357 37.716 38.000 0.122 0.000 1.400 367 I HN 0.554 nan 8.210 nan 0.000 0.464 368 R N 0.504 121.081 120.500 0.128 0.000 2.564 368 R HA 0.464 4.804 4.340 0.000 0.000 0.284 368 R C -1.161 175.197 176.300 0.097 0.000 1.031 368 R CA -0.318 55.835 56.100 0.089 0.000 0.904 368 R CB 1.984 32.337 30.300 0.088 0.000 1.199 368 R HN 0.016 nan 8.270 nan 0.000 0.443 369 T N 1.990 116.575 114.554 0.051 0.000 2.770 369 T HA 0.357 4.707 4.350 0.000 0.000 0.283 369 T C -0.064 174.650 174.700 0.023 0.000 0.988 369 T CA -0.450 61.687 62.100 0.061 0.000 0.957 369 T CB 1.639 70.512 68.868 0.009 0.000 0.930 369 T HN 0.107 nan 8.240 nan 0.000 0.443 370 V N 4.600 124.536 119.914 0.037 0.000 2.407 370 V HA 0.317 4.437 4.120 0.000 0.000 0.278 370 V C 0.136 176.240 176.094 0.018 0.000 1.037 370 V CA -0.645 61.666 62.300 0.019 0.000 0.900 370 V CB 1.442 33.275 31.823 0.017 0.000 0.983 370 V HN 0.671 nan 8.190 nan 0.000 0.459 371 V N 5.600 125.521 119.914 0.011 0.000 2.383 371 V HA 0.316 4.436 4.120 0.000 0.000 0.275 371 V C 0.309 176.405 176.094 0.003 0.000 1.036 371 V CA -0.772 61.541 62.300 0.020 0.000 0.889 371 V CB 1.393 33.234 31.823 0.029 0.000 0.985 371 V HN 0.844 nan 8.190 nan 0.000 0.459 372 K N 5.799 126.205 120.400 0.010 0.000 2.316 372 K HA 0.334 4.654 4.320 0.000 0.000 0.289 372 K C -0.050 176.516 176.600 -0.056 0.000 1.070 372 K CA -0.637 55.637 56.287 -0.022 0.000 0.928 372 K CB 0.461 32.960 32.500 -0.002 0.000 1.039 372 K HN 0.455 nan 8.250 nan 0.000 0.480 373 I N 0.000 120.464 120.570 -0.176 0.000 2.984 373 I HA 0.000 4.170 4.170 0.000 0.000 0.288 373 I CA 0.000 61.079 61.300 -0.368 0.000 1.566 373 I CB 0.000 37.713 38.000 -0.479 0.000 1.214 373 I HN 0.000 nan 8.210 nan 0.000 0.494