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 1uhk_1_B DATA FIRST_RESID -1 DATA SEQUENCE ANSKLTSDFD NPRWIGRHKH MFNFLDVNHN GKISLDEMVY KASDIVINNL DATA SEQUENCE GATPEQAKRH KDAVEAFFGG AGMKYGVETD WPAYIEGWKK LATDELEKYA DATA SEQUENCE KNEPTLIRIW GDALFDIVDK DQNGAITLDE WKAYTKAAGI IQSSEDCEET DATA SEQUENCE FRVCDIDESG QLDVDEMTRQ HLGFWYTMDP ACEKLYGGAV P 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 0.000 177.519 177.584 -0.109 0.000 1.274 -1 A CA 0.000 51.853 52.037 -0.306 0.000 0.836 -1 A CB 0.000 18.636 19.000 -0.607 0.000 0.831 0 N N -0.097 118.592 118.700 -0.019 0.000 2.457 0 N HA 0.102 4.843 4.740 0.001 0.000 0.180 0 N C 0.324 175.901 175.510 0.111 0.000 1.050 0 N CA 1.070 54.156 53.050 0.059 0.000 0.906 0 N CB 0.197 38.730 38.487 0.078 0.000 0.968 0 N HN 0.492 nan 8.380 nan 0.000 0.445 1 S N -0.271 115.561 115.700 0.220 0.000 2.599 1 S HA 0.351 4.821 4.470 0.001 0.000 0.294 1 S C -0.715 174.023 174.600 0.228 0.000 1.094 1 S CA -0.797 57.526 58.200 0.204 0.000 0.931 1 S CB 2.353 65.666 63.200 0.189 0.000 1.093 1 S HN -0.030 nan 8.310 nan 0.000 0.488 2 K N 2.088 122.569 120.400 0.134 0.000 2.281 2 K HA 0.483 4.804 4.320 0.001 0.000 0.272 2 K C -1.264 175.393 176.600 0.095 0.000 1.048 2 K CA -0.168 56.184 56.287 0.108 0.000 0.898 2 K CB 0.503 33.035 32.500 0.053 0.000 1.128 2 K HN 0.434 nan 8.250 nan 0.000 0.460 3 L N 3.100 124.396 121.223 0.122 0.000 2.341 3 L HA 0.474 4.814 4.340 0.001 0.000 0.278 3 L C 0.098 176.983 176.870 0.024 0.000 1.005 3 L CA -0.670 54.208 54.840 0.063 0.000 0.818 3 L CB 1.954 44.035 42.059 0.037 0.000 1.259 3 L HN 0.681 nan 8.230 nan 0.000 0.418 4 T N -1.540 112.994 114.554 -0.033 0.000 2.896 4 T HA 0.533 4.883 4.350 0.001 0.000 0.297 4 T C -0.148 174.431 174.700 -0.202 0.000 1.108 4 T CA -0.813 61.224 62.100 -0.106 0.000 1.004 4 T CB 1.813 70.617 68.868 -0.106 0.000 1.159 4 T HN 0.526 nan 8.240 nan 0.000 0.499 5 S N 0.260 115.730 115.700 -0.383 0.000 2.614 5 S HA 0.516 4.987 4.470 0.001 0.000 0.265 5 S C -0.483 173.719 174.600 -0.663 0.000 1.303 5 S CA -0.432 57.319 58.200 -0.747 0.000 1.000 5 S CB 0.766 63.030 63.200 -1.560 0.000 0.935 5 S HN 0.862 nan 8.310 nan 0.000 0.551 6 D N 0.016 119.976 120.400 -0.733 0.000 3.060 6 D HA 0.293 4.934 4.640 0.001 0.000 0.326 6 D C -0.197 175.915 176.300 -0.313 0.000 1.253 6 D CA -0.520 53.244 54.000 -0.394 0.000 0.737 6 D CB -0.677 40.009 40.800 -0.189 0.000 1.260 6 D HN 0.543 nan 8.370 nan 0.000 0.542 7 F N -0.290 119.436 119.950 -0.373 0.000 2.407 7 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 7 F C 1.576 177.409 175.800 0.056 0.000 1.097 7 F CA 0.252 58.029 58.000 -0.372 0.000 1.422 7 F CB 0.459 39.255 39.000 -0.341 0.000 1.067 7 F HN 0.040 nan 8.300 nan 0.000 0.539 8 D N 0.085 120.598 120.400 0.189 0.000 2.340 8 D HA -0.065 4.576 4.640 0.001 0.000 0.220 8 D C 0.217 176.627 176.300 0.184 0.000 1.039 8 D CA 0.236 54.346 54.000 0.182 0.000 0.866 8 D CB -0.618 40.246 40.800 0.107 0.000 0.913 8 D HN 0.262 nan 8.370 nan 0.000 0.523 9 N N 2.057 120.876 118.700 0.198 0.000 2.452 9 N HA -0.013 4.728 4.740 0.001 0.000 0.266 9 N C -1.469 174.191 175.510 0.250 0.000 1.209 9 N CA -1.213 51.953 53.050 0.192 0.000 0.929 9 N CB 1.635 40.234 38.487 0.188 0.000 1.063 9 N HN -0.159 nan 8.380 nan 0.000 0.472 10 P HA -0.168 nan 4.420 nan 0.000 0.219 10 P C 0.524 177.916 177.300 0.153 0.000 1.146 10 P CA 1.241 64.440 63.100 0.165 0.000 0.808 10 P CB 0.197 31.963 31.700 0.109 0.000 0.779 11 R N -1.995 118.590 120.500 0.141 0.000 2.148 11 R HA -0.095 4.246 4.340 0.001 0.000 0.223 11 R C 2.234 178.607 176.300 0.122 0.000 1.088 11 R CA 1.028 57.184 56.100 0.095 0.000 0.985 11 R CB -0.732 29.606 30.300 0.063 0.000 0.880 11 R HN 0.283 nan 8.270 nan 0.000 0.451 12 W N 1.677 123.018 121.300 0.067 0.000 2.408 12 W HA -0.042 4.618 4.660 -0.001 0.000 0.311 12 W C 1.720 178.364 176.519 0.209 0.000 1.190 12 W CA 1.043 58.465 57.345 0.127 0.000 1.321 12 W CB -0.307 29.288 29.460 0.223 0.000 1.143 12 W HN -0.146 nan 8.180 nan 0.000 0.501 13 I N 0.640 121.388 120.570 0.296 0.000 2.163 13 I HA -0.249 3.921 4.170 0.001 0.000 0.243 13 I C 2.609 178.792 176.117 0.110 0.000 1.085 13 I CA 1.787 63.213 61.300 0.210 0.000 1.347 13 I CB -1.256 36.949 38.000 0.342 0.000 1.044 13 I HN 0.187 nan 8.210 nan 0.000 0.408 14 G N 0.260 109.091 108.800 0.051 0.000 2.422 14 G HA2 -0.249 3.712 3.960 0.001 0.000 0.218 14 G HA3 -0.249 3.712 3.960 0.001 0.000 0.218 14 G C 1.746 176.603 174.900 -0.071 0.000 1.140 14 G CA 0.580 45.668 45.100 -0.020 0.000 0.775 14 G HN 0.280 nan 8.290 nan 0.000 0.545 15 R N -0.428 119.971 120.500 -0.169 0.000 2.073 15 R HA -0.110 4.230 4.340 0.001 0.000 0.234 15 R C 2.320 178.434 176.300 -0.310 0.000 1.134 15 R CA 1.488 57.406 56.100 -0.303 0.000 0.952 15 R CB -0.372 29.617 30.300 -0.519 0.000 0.850 15 R HN 0.405 nan 8.270 nan 0.000 0.433 16 H N -0.209 118.721 119.070 -0.233 0.000 2.462 16 H HA -0.040 4.517 4.556 0.001 0.000 0.292 16 H C 1.824 177.235 175.328 0.140 0.000 1.049 16 H CA 1.161 57.104 56.048 -0.175 0.000 1.334 16 H CB 0.113 29.540 29.762 -0.559 0.000 1.404 16 H HN 0.235 nan 8.280 nan 0.000 0.544 17 K N 0.221 120.667 120.400 0.076 0.000 2.097 17 K HA -0.160 4.160 4.320 0.001 0.000 0.205 17 K C 2.106 178.647 176.600 -0.098 0.000 1.050 17 K CA 0.994 57.072 56.287 -0.349 0.000 0.938 17 K CB 0.065 32.074 32.500 -0.819 0.000 0.718 17 K HN 0.293 nan 8.250 nan 0.000 0.442 18 H N -0.127 118.884 119.070 -0.099 0.000 2.319 18 H HA -0.133 4.423 4.556 0.000 0.000 0.299 18 H C 1.841 177.200 175.328 0.053 0.000 1.092 18 H CA 2.295 58.321 56.048 -0.036 0.000 1.302 18 H CB 0.158 29.895 29.762 -0.042 0.000 1.373 18 H HN 0.082 nan 8.280 nan 0.000 0.497 19 M N -0.562 119.192 119.600 0.257 0.000 2.175 19 M HA -0.082 4.398 4.480 0.001 0.000 0.264 19 M C 2.211 178.644 176.300 0.221 0.000 1.063 19 M CA 1.044 56.523 55.300 0.298 0.000 1.119 19 M CB -1.147 31.602 32.600 0.249 0.000 1.377 19 M HN 0.364 nan 8.290 nan 0.000 0.415 20 F N 2.171 122.108 119.950 -0.021 0.000 2.095 20 F HA -0.257 4.272 4.527 0.002 0.000 0.298 20 F C 2.054 177.716 175.800 -0.230 0.000 1.104 20 F CA 1.665 59.517 58.000 -0.247 0.000 1.232 20 F CB -0.307 38.542 39.000 -0.252 0.000 0.987 20 F HN 0.221 nan 8.300 nan 0.000 0.475 21 N N 0.153 118.820 118.700 -0.054 0.000 2.188 21 N HA -0.218 4.523 4.740 0.001 0.000 0.184 21 N C 1.850 177.196 175.510 -0.273 0.000 1.018 21 N CA 1.554 54.474 53.050 -0.217 0.000 0.858 21 N CB -0.951 37.422 38.487 -0.190 0.000 0.989 21 N HN 0.474 nan 8.380 nan 0.000 0.426 22 F N 1.582 121.345 119.950 -0.312 0.000 2.171 22 F HA -0.013 4.514 4.527 0.000 0.000 0.300 22 F C 1.883 177.561 175.800 -0.204 0.000 1.090 22 F CA 1.006 58.863 58.000 -0.239 0.000 1.293 22 F CB -0.264 38.625 39.000 -0.185 0.000 1.013 22 F HN -0.078 nan 8.300 nan 0.000 0.486 23 L N -0.182 120.748 121.223 -0.488 0.000 2.240 23 L HA -0.063 4.277 4.340 0.001 0.000 0.211 23 L C 0.620 177.163 176.870 -0.545 0.000 1.106 23 L CA 0.849 55.340 54.840 -0.582 0.000 0.793 23 L CB -0.595 41.233 42.059 -0.384 0.000 0.927 23 L HN 0.012 nan 8.230 nan 0.000 0.446 24 D N 0.386 120.431 120.400 -0.592 0.000 2.713 24 D HA 0.038 4.679 4.640 0.001 0.000 0.229 24 D C 1.438 177.507 176.300 -0.386 0.000 1.136 24 D CA -0.035 53.645 54.000 -0.533 0.000 1.010 24 D CB 0.489 40.880 40.800 -0.681 0.000 1.084 24 D HN 0.066 nan 8.370 nan 0.000 0.495 25 V N 0.408 120.150 119.914 -0.287 0.000 2.720 25 V HA -0.130 3.990 4.120 0.001 0.000 0.256 25 V C 1.041 177.170 176.094 0.058 0.000 1.082 25 V CA 1.432 63.646 62.300 -0.143 0.000 1.101 25 V CB -0.758 30.966 31.823 -0.165 0.000 0.693 25 V HN 0.278 nan 8.190 nan 0.000 0.479 26 N N -1.137 117.580 118.700 0.028 0.000 2.235 26 N HA 0.183 4.923 4.740 0.001 0.000 0.209 26 N C -0.330 175.295 175.510 0.193 0.000 1.122 26 N CA 0.109 53.216 53.050 0.095 0.000 0.845 26 N CB 0.013 38.492 38.487 -0.014 0.000 1.004 26 N HN 0.626 nan 8.380 nan 0.000 0.499 27 H N -0.706 118.298 119.070 -0.110 0.000 2.756 27 H HA -0.145 4.411 4.556 0.001 0.000 0.315 27 H C 0.252 175.550 175.328 -0.050 0.000 1.210 27 H CA 0.130 56.132 56.048 -0.078 0.000 1.150 27 H CB -2.121 27.607 29.762 -0.058 0.000 1.463 27 H HN 0.378 nan 8.280 nan 0.000 0.427 28 N N 0.171 118.879 118.700 0.013 0.000 2.463 28 N HA 0.049 4.789 4.740 0.001 0.000 0.181 28 N C 1.872 177.409 175.510 0.045 0.000 1.078 28 N CA 1.151 54.209 53.050 0.014 0.000 0.902 28 N CB 0.281 38.757 38.487 -0.018 0.000 0.970 28 N HN 0.765 nan 8.380 nan 0.000 0.451 29 G N 1.271 110.110 108.800 0.065 0.000 2.148 29 G HA2 -0.287 3.673 3.960 0.001 0.000 0.254 29 G HA3 -0.287 3.673 3.960 0.001 0.000 0.254 29 G C -0.095 174.987 174.900 0.303 0.000 0.981 29 G CA 0.832 46.050 45.100 0.196 0.000 0.670 29 G HN 0.516 nan 8.290 nan 0.000 0.528 30 K N -0.589 119.902 120.400 0.152 0.000 2.568 30 K HA 0.722 5.042 4.320 0.001 0.000 0.273 30 K C -0.599 175.960 176.600 -0.068 0.000 0.951 30 K CA -0.775 55.606 56.287 0.156 0.000 0.854 30 K CB 1.893 34.464 32.500 0.118 0.000 1.424 30 K HN 0.894 nan 8.250 nan 0.000 0.427 31 I N -1.810 118.714 120.570 -0.076 0.000 2.865 31 I HA 0.619 4.789 4.170 0.001 0.000 0.302 31 I C -0.508 175.573 176.117 -0.059 0.000 1.140 31 I CA -0.804 60.397 61.300 -0.165 0.000 1.021 31 I CB 2.424 40.210 38.000 -0.356 0.000 1.233 31 I HN 0.808 nan 8.210 nan 0.000 0.427 32 S N 3.336 118.990 115.700 -0.077 0.000 2.638 32 S HA 0.494 4.964 4.470 0.001 0.000 0.302 32 S C 0.346 174.902 174.600 -0.074 0.000 1.096 32 S CA -0.783 57.395 58.200 -0.038 0.000 0.953 32 S CB 2.145 65.341 63.200 -0.006 0.000 1.107 32 S HN 0.805 nan 8.310 nan 0.000 0.503 33 L N 1.272 122.444 121.223 -0.085 0.000 2.131 33 L HA 0.025 4.365 4.340 0.001 0.000 0.210 33 L C 1.409 178.278 176.870 -0.001 0.000 1.092 33 L CA 1.991 56.731 54.840 -0.166 0.000 0.759 33 L CB -1.199 40.598 42.059 -0.437 0.000 0.903 33 L HN 0.859 nan 8.230 nan 0.000 0.435 34 D N -0.701 119.793 120.400 0.156 0.000 2.123 34 D HA -0.224 4.416 4.640 0.001 0.000 0.196 34 D C 1.961 178.354 176.300 0.155 0.000 0.992 34 D CA 1.697 55.857 54.000 0.266 0.000 0.833 34 D CB -0.048 40.867 40.800 0.192 0.000 0.954 34 D HN 0.481 nan 8.370 nan 0.000 0.455 35 E N -0.252 119.971 120.200 0.040 0.000 2.072 35 E HA -0.124 4.226 4.350 0.001 0.000 0.191 35 E C 1.992 178.588 176.600 -0.007 0.000 0.985 35 E CA 0.740 57.136 56.400 -0.007 0.000 0.801 35 E CB 0.021 29.661 29.700 -0.099 0.000 0.750 35 E HN 0.207 nan 8.360 nan 0.000 0.452 36 M N 0.377 119.911 119.600 -0.110 0.000 2.117 36 M HA -0.115 4.365 4.480 0.001 0.000 0.262 36 M C 2.401 178.686 176.300 -0.025 0.000 1.065 36 M CA 1.184 56.361 55.300 -0.205 0.000 1.114 36 M CB -0.726 31.547 32.600 -0.544 0.000 1.361 36 M HN 0.042 nan 8.290 nan 0.000 0.408 37 V N -1.272 118.676 119.914 0.056 0.000 2.667 37 V HA -0.238 3.882 4.120 0.001 0.000 0.252 37 V C 2.200 178.364 176.094 0.118 0.000 1.065 37 V CA 1.101 63.468 62.300 0.111 0.000 1.083 37 V CB -1.101 30.837 31.823 0.191 0.000 0.692 37 V HN 0.299 nan 8.190 nan 0.000 0.468 38 Y N 1.453 121.788 120.300 0.058 0.000 2.097 38 Y HA -0.301 4.250 4.550 0.000 0.000 0.282 38 Y C 2.735 178.667 175.900 0.054 0.000 1.152 38 Y CA 2.470 60.597 58.100 0.045 0.000 1.136 38 Y CB -0.100 38.370 38.460 0.017 0.000 0.975 38 Y HN 0.118 nan 8.280 nan 0.000 0.498 39 K N 0.049 120.598 120.400 0.248 0.000 2.044 39 K HA -0.260 4.061 4.320 0.001 0.000 0.210 39 K C 2.192 178.902 176.600 0.183 0.000 1.049 39 K CA 1.486 57.886 56.287 0.187 0.000 0.927 39 K CB -0.477 32.087 32.500 0.106 0.000 0.713 39 K HN 0.399 nan 8.250 nan 0.000 0.443 40 A N 0.434 123.379 122.820 0.208 0.000 1.877 40 A HA -0.135 4.186 4.320 0.001 0.000 0.216 40 A C 2.198 179.963 177.584 0.302 0.000 1.186 40 A CA 2.160 54.406 52.037 0.349 0.000 0.620 40 A CB -0.627 18.529 19.000 0.260 0.000 0.822 40 A HN 0.390 nan 8.150 nan 0.000 0.443 41 S N -0.563 115.219 115.700 0.137 0.000 2.414 41 S HA -0.098 4.372 4.470 0.001 0.000 0.227 41 S C 1.764 176.348 174.600 -0.027 0.000 1.022 41 S CA 0.965 59.199 58.200 0.057 0.000 0.958 41 S CB -0.340 62.838 63.200 -0.037 0.000 0.797 41 S HN 0.645 nan 8.310 nan 0.000 0.493 42 D N 1.849 122.191 120.400 -0.095 0.000 2.104 42 D HA -0.096 4.544 4.640 0.001 0.000 0.194 42 D C 1.736 178.057 176.300 0.034 0.000 0.994 42 D CA 1.102 55.069 54.000 -0.055 0.000 0.830 42 D CB -0.319 40.486 40.800 0.009 0.000 0.959 42 D HN 0.331 nan 8.370 nan 0.000 0.452 43 I N 0.297 120.921 120.570 0.091 0.000 2.099 43 I HA -0.286 3.885 4.170 0.001 0.000 0.239 43 I C 2.594 178.760 176.117 0.082 0.000 1.066 43 I CA 1.549 62.914 61.300 0.109 0.000 1.324 43 I CB -0.415 37.700 38.000 0.192 0.000 1.037 43 I HN 0.042 nan 8.210 nan 0.000 0.401 44 V N -1.272 118.678 119.914 0.059 0.000 2.488 44 V HA -0.126 3.994 4.120 0.001 0.000 0.246 44 V C 2.146 178.245 176.094 0.009 0.000 1.046 44 V CA 1.323 63.620 62.300 -0.005 0.000 1.053 44 V CB -0.631 31.084 31.823 -0.181 0.000 0.679 44 V HN 0.325 nan 8.190 nan 0.000 0.458 45 I N 0.974 121.552 120.570 0.012 0.000 2.277 45 I HA -0.043 4.128 4.170 0.001 0.000 0.243 45 I C 2.259 178.382 176.117 0.011 0.000 1.094 45 I CA 1.414 62.718 61.300 0.007 0.000 1.393 45 I CB -0.367 37.629 38.000 -0.007 0.000 1.078 45 I HN 0.317 nan 8.210 nan 0.000 0.417 46 N N 0.430 119.138 118.700 0.013 0.000 2.392 46 N HA 0.026 4.766 4.740 0.001 0.000 0.177 46 N C 0.944 176.469 175.510 0.024 0.000 1.066 46 N CA 0.674 53.735 53.050 0.018 0.000 0.895 46 N CB 0.063 38.561 38.487 0.019 0.000 0.988 46 N HN 0.492 nan 8.380 nan 0.000 0.457 47 N N -0.509 118.210 118.700 0.030 0.000 2.445 47 N HA 0.248 4.988 4.740 0.001 0.000 0.204 47 N C 0.690 176.221 175.510 0.035 0.000 1.098 47 N CA 0.071 53.140 53.050 0.031 0.000 0.859 47 N CB 0.906 39.413 38.487 0.033 0.000 1.249 47 N HN -0.034 nan 8.380 nan 0.000 0.462 48 L N 0.026 121.275 121.223 0.043 0.000 2.857 48 L HA 0.426 4.766 4.340 0.001 0.000 0.249 48 L C 0.673 177.562 176.870 0.032 0.000 1.172 48 L CA -0.148 54.720 54.840 0.047 0.000 0.980 48 L CB 0.556 42.661 42.059 0.076 0.000 1.299 48 L HN 0.201 nan 8.230 nan 0.000 0.535 49 G N 1.027 109.842 108.800 0.025 0.000 2.160 49 G HA2 -0.294 3.667 3.960 0.001 0.000 0.251 49 G HA3 -0.294 3.667 3.960 0.001 0.000 0.251 49 G C 0.485 175.397 174.900 0.020 0.000 1.008 49 G CA 0.184 45.296 45.100 0.021 0.000 0.724 49 G HN 0.524 nan 8.290 nan 0.000 0.514 50 A N 0.420 123.251 122.820 0.019 0.000 2.498 50 A HA 0.622 4.942 4.320 0.001 0.000 0.239 50 A C 1.253 178.851 177.584 0.024 0.000 1.068 50 A CA 1.178 53.228 52.037 0.021 0.000 0.766 50 A CB 0.117 19.125 19.000 0.013 0.000 1.003 50 A HN 1.923 nan 8.150 nan 0.000 0.497 51 T N 0.525 115.097 114.554 0.030 0.000 2.766 51 T HA 0.336 4.686 4.350 0.001 0.000 0.295 51 T C -1.783 172.936 174.700 0.032 0.000 1.024 51 T CA -0.890 61.227 62.100 0.029 0.000 1.018 51 T CB 0.365 69.252 68.868 0.031 0.000 1.002 51 T HN 0.355 nan 8.240 nan 0.000 0.532 52 P HA -0.049 nan 4.420 nan 0.000 0.215 52 P C 1.292 178.615 177.300 0.039 0.000 1.153 52 P CA 1.073 64.190 63.100 0.029 0.000 0.853 52 P CB 0.034 31.747 31.700 0.022 0.000 0.788 53 E N -0.564 119.660 120.200 0.040 0.000 2.072 53 E HA -0.176 4.174 4.350 0.001 0.000 0.191 53 E C 2.206 178.844 176.600 0.064 0.000 0.985 53 E CA 1.104 57.533 56.400 0.047 0.000 0.801 53 E CB -0.672 29.053 29.700 0.042 0.000 0.750 53 E HN 0.360 nan 8.360 nan 0.000 0.452 54 Q N -0.032 119.808 119.800 0.066 0.000 2.084 54 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 54 Q C 2.264 178.331 176.000 0.113 0.000 0.978 54 Q CA 1.353 57.207 55.803 0.086 0.000 0.844 54 Q CB -0.217 28.563 28.738 0.069 0.000 0.898 54 Q HN 0.315 nan 8.270 nan 0.000 0.426 55 A N 1.434 124.307 122.820 0.088 0.000 1.902 55 A HA -0.228 4.092 4.320 0.001 0.000 0.217 55 A C 1.912 179.575 177.584 0.132 0.000 1.181 55 A CA 1.593 53.694 52.037 0.107 0.000 0.623 55 A CB -0.302 18.735 19.000 0.062 0.000 0.818 55 A HN 0.182 nan 8.150 nan 0.000 0.443 56 K N -0.905 119.550 120.400 0.093 0.000 2.097 56 K HA -0.118 4.202 4.320 0.001 0.000 0.205 56 K C 2.388 179.042 176.600 0.091 0.000 1.050 56 K CA 1.287 57.621 56.287 0.078 0.000 0.938 56 K CB -0.171 32.362 32.500 0.055 0.000 0.718 56 K HN 0.480 nan 8.250 nan 0.000 0.442 57 R N 0.560 121.125 120.500 0.108 0.000 2.073 57 R HA -0.196 4.145 4.340 0.001 0.000 0.234 57 R C 2.335 178.719 176.300 0.140 0.000 1.134 57 R CA 1.581 57.748 56.100 0.113 0.000 0.952 57 R CB -0.337 30.035 30.300 0.120 0.000 0.850 57 R HN 0.380 nan 8.270 nan 0.000 0.433 58 H N 0.827 119.951 119.070 0.090 0.000 2.319 58 H HA -0.151 4.405 4.556 0.001 0.000 0.299 58 H C 2.003 177.352 175.328 0.036 0.000 1.092 58 H CA 2.064 58.176 56.048 0.107 0.000 1.302 58 H CB 0.050 29.906 29.762 0.156 0.000 1.373 58 H HN 0.173 nan 8.280 nan 0.000 0.497 59 K N 0.320 120.767 120.400 0.079 0.000 2.032 59 K HA -0.154 4.167 4.320 0.001 0.000 0.209 59 K C 1.608 178.189 176.600 -0.033 0.000 1.048 59 K CA 1.862 58.156 56.287 0.012 0.000 0.927 59 K CB -0.049 32.493 32.500 0.071 0.000 0.712 59 K HN 0.275 nan 8.250 nan 0.000 0.441 60 D N 0.445 120.846 120.400 0.002 0.000 2.123 60 D HA -0.152 4.488 4.640 0.001 0.000 0.196 60 D C 1.769 178.038 176.300 -0.050 0.000 0.992 60 D CA 1.428 55.429 54.000 0.002 0.000 0.833 60 D CB -0.199 40.617 40.800 0.026 0.000 0.954 60 D HN 0.380 nan 8.370 nan 0.000 0.455 61 A N 0.434 123.194 122.820 -0.100 0.000 1.898 61 A HA -0.106 4.215 4.320 0.001 0.000 0.216 61 A C 2.527 179.910 177.584 -0.335 0.000 1.181 61 A CA 1.120 53.069 52.037 -0.146 0.000 0.620 61 A CB -0.655 18.294 19.000 -0.086 0.000 0.819 61 A HN 0.146 nan 8.150 nan 0.000 0.442 62 V N 0.138 119.714 119.914 -0.563 0.000 2.358 62 V HA -0.259 3.861 4.120 0.001 0.000 0.246 62 V C 2.506 178.517 176.094 -0.137 0.000 1.047 62 V CA 2.204 64.136 62.300 -0.612 0.000 1.035 62 V CB -0.754 30.691 31.823 -0.631 0.000 0.658 62 V HN 0.778 nan 8.190 nan 0.000 0.452 63 E N 0.551 120.703 120.200 -0.080 0.000 2.070 63 E HA -0.293 4.057 4.350 0.001 0.000 0.197 63 E C 2.201 178.769 176.600 -0.053 0.000 1.004 63 E CA 1.765 58.148 56.400 -0.029 0.000 0.805 63 E CB -0.234 29.486 29.700 0.033 0.000 0.744 63 E HN 0.563 nan 8.360 nan 0.000 0.451 64 A N 0.291 123.078 122.820 -0.055 0.000 1.930 64 A HA -0.142 4.178 4.320 0.001 0.000 0.217 64 A C 1.961 179.493 177.584 -0.088 0.000 1.175 64 A CA 1.176 53.178 52.037 -0.059 0.000 0.627 64 A CB -0.782 18.201 19.000 -0.028 0.000 0.815 64 A HN 0.496 nan 8.150 nan 0.000 0.443 65 F N -0.313 119.476 119.950 -0.268 0.000 2.051 65 F HA -0.121 4.407 4.527 0.002 0.000 0.296 65 F C 1.932 177.445 175.800 -0.479 0.000 1.122 65 F CA 1.877 59.640 58.000 -0.394 0.000 1.201 65 F CB -0.488 38.176 39.000 -0.559 0.000 0.978 65 F HN 0.213 nan 8.300 nan 0.000 0.472 66 F N 0.415 120.265 119.950 -0.167 0.000 2.293 66 F HA 0.005 4.532 4.527 -0.000 0.000 0.300 66 F C 2.618 178.239 175.800 -0.299 0.000 1.086 66 F CA 0.966 58.818 58.000 -0.247 0.000 1.375 66 F CB -1.191 37.780 39.000 -0.049 0.000 1.045 66 F HN 0.099 nan 8.300 nan 0.000 0.516 67 G N -0.054 108.675 108.800 -0.118 0.000 2.432 67 G HA2 -0.188 3.773 3.960 0.001 0.000 0.219 67 G HA3 -0.188 3.773 3.960 0.001 0.000 0.219 67 G C 2.005 176.767 174.900 -0.230 0.000 1.135 67 G CA 0.814 45.814 45.100 -0.166 0.000 0.767 67 G HN 0.481 nan 8.290 nan 0.000 0.550 68 G N 0.612 109.220 108.800 -0.321 0.000 2.443 68 G HA2 0.153 4.113 3.960 0.001 0.000 0.219 68 G HA3 0.153 4.113 3.960 0.001 0.000 0.219 68 G C 1.575 176.187 174.900 -0.480 0.000 1.131 68 G CA 1.125 45.995 45.100 -0.382 0.000 0.775 68 G HN 0.657 nan 8.290 nan 0.000 0.547 69 A N -0.407 122.063 122.820 -0.585 0.000 2.337 69 A HA 0.515 4.835 4.320 0.001 0.000 0.227 69 A C 1.855 179.231 177.584 -0.347 0.000 1.259 69 A CA 1.059 52.718 52.037 -0.629 0.000 0.870 69 A CB -0.451 17.946 19.000 -1.005 0.000 0.927 69 A HN 1.473 nan 8.150 nan 0.000 0.497 70 G N -1.218 107.434 108.800 -0.247 0.000 2.175 70 G HA2 -0.248 3.712 3.960 0.001 0.000 0.244 70 G HA3 -0.248 3.712 3.960 0.001 0.000 0.244 70 G C 0.229 175.069 174.900 -0.099 0.000 0.982 70 G CA 0.303 45.309 45.100 -0.157 0.000 0.641 70 G HN 0.412 nan 8.290 nan 0.000 0.527 71 M N 0.255 119.806 119.600 -0.083 0.000 2.242 71 M HA 0.515 4.995 4.480 0.001 0.000 0.344 71 M C 0.480 176.704 176.300 -0.125 0.000 1.140 71 M CA 0.572 55.843 55.300 -0.048 0.000 1.160 71 M CB 0.952 33.565 32.600 0.020 0.000 1.491 71 M HN 0.121 nan 8.290 nan 0.000 0.459 72 K N 1.397 121.720 120.400 -0.128 0.000 2.508 72 K HA 0.421 4.741 4.320 0.001 0.000 0.260 72 K C -1.663 174.851 176.600 -0.144 0.000 0.949 72 K CA -0.835 55.349 56.287 -0.172 0.000 0.834 72 K CB 2.104 34.564 32.500 -0.067 0.000 1.365 72 K HN 0.443 nan 8.250 nan 0.000 0.437 73 Y N 0.255 120.558 120.300 0.006 0.000 2.610 73 Y HA 0.076 4.627 4.550 0.001 0.000 0.332 73 Y C 1.629 177.530 175.900 0.003 0.000 1.201 73 Y CA 1.489 59.592 58.100 0.005 0.000 1.465 73 Y CB 0.665 39.128 38.460 0.006 0.000 1.283 73 Y HN 0.995 nan 8.280 nan 0.000 0.563 74 G N 1.625 110.526 108.800 0.169 0.000 2.162 74 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 74 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 74 G C -0.549 174.384 174.900 0.055 0.000 0.976 74 G CA 0.106 45.261 45.100 0.091 0.000 0.655 74 G HN 0.527 nan 8.290 nan 0.000 0.533 75 V N 0.836 120.778 119.914 0.046 0.000 2.495 75 V HA 0.580 4.700 4.120 0.001 0.000 0.298 75 V C -0.361 175.750 176.094 0.028 0.000 1.031 75 V CA -1.164 61.153 62.300 0.029 0.000 0.871 75 V CB 1.936 33.770 31.823 0.017 0.000 0.988 75 V HN 0.226 nan 8.190 nan 0.000 0.432 76 E N 2.390 122.609 120.200 0.032 0.000 2.115 76 E HA 0.357 4.707 4.350 0.001 0.000 0.282 76 E C -0.348 176.293 176.600 0.068 0.000 0.987 76 E CA -0.268 56.156 56.400 0.040 0.000 0.797 76 E CB 1.639 31.360 29.700 0.035 0.000 1.086 76 E HN 0.611 nan 8.360 nan 0.000 0.397 77 T N 3.597 118.213 114.554 0.103 0.000 2.733 77 T HA 0.174 4.525 4.350 0.001 0.000 0.294 77 T C 0.029 174.885 174.700 0.260 0.000 0.956 77 T CA -0.891 61.310 62.100 0.168 0.000 0.987 77 T CB 0.439 69.444 68.868 0.227 0.000 0.920 77 T HN 0.352 nan 8.240 nan 0.000 0.470 78 D N 1.523 122.044 120.400 0.201 0.000 2.411 78 D HA 0.027 4.668 4.640 0.001 0.000 0.251 78 D C 1.252 177.626 176.300 0.124 0.000 1.201 78 D CA -1.074 53.062 54.000 0.225 0.000 0.996 78 D CB 0.578 41.458 40.800 0.134 0.000 1.101 78 D HN 0.591 nan 8.370 nan 0.000 0.504 79 W N 0.413 121.531 121.300 -0.303 0.000 2.355 79 W HA -0.101 4.560 4.660 0.002 0.000 0.309 79 W C -1.348 175.035 176.519 -0.228 0.000 1.206 79 W CA 1.123 58.046 57.345 -0.704 0.000 1.284 79 W CB -1.425 27.517 29.460 -0.864 0.000 1.145 79 W HN 0.324 nan 8.180 nan 0.000 0.502 80 P HA -0.158 nan 4.420 nan 0.000 0.216 80 P C 1.786 178.887 177.300 -0.331 0.000 1.150 80 P CA 3.291 66.132 63.100 -0.431 0.000 0.837 80 P CB -0.497 31.110 31.700 -0.155 0.000 0.786 81 A N -1.755 120.964 122.820 -0.167 0.000 1.930 81 A HA -0.209 4.111 4.320 0.001 0.000 0.217 81 A C 2.246 179.773 177.584 -0.094 0.000 1.175 81 A CA 1.243 53.221 52.037 -0.098 0.000 0.627 81 A CB -1.796 17.197 19.000 -0.012 0.000 0.815 81 A HN 0.153 nan 8.150 nan 0.000 0.443 82 Y N -0.295 119.881 120.300 -0.206 0.000 2.133 82 Y HA -0.158 4.392 4.550 -0.000 0.000 0.287 82 Y C 2.014 177.794 175.900 -0.200 0.000 1.134 82 Y CA 1.877 59.926 58.100 -0.084 0.000 1.133 82 Y CB -0.244 38.264 38.460 0.080 0.000 0.987 82 Y HN 0.261 nan 8.280 nan 0.000 0.502 83 I N 0.793 121.037 120.570 -0.544 0.000 2.315 83 I HA -0.206 3.964 4.170 0.001 0.000 0.248 83 I C 2.401 178.314 176.117 -0.340 0.000 1.117 83 I CA 1.679 62.613 61.300 -0.612 0.000 1.404 83 I CB -0.738 36.598 38.000 -1.106 0.000 1.071 83 I HN 0.464 nan 8.210 nan 0.000 0.419 84 E N 0.090 120.100 120.200 -0.316 0.000 2.051 84 E HA -0.207 4.144 4.350 0.001 0.000 0.192 84 E C 2.290 178.755 176.600 -0.225 0.000 0.991 84 E CA 1.334 57.599 56.400 -0.225 0.000 0.799 84 E CB -0.618 28.971 29.700 -0.185 0.000 0.748 84 E HN 0.545 nan 8.360 nan 0.000 0.449 85 G N 0.067 108.725 108.800 -0.237 0.000 2.442 85 G HA2 -0.277 3.683 3.960 0.001 0.000 0.219 85 G HA3 -0.277 3.683 3.960 0.001 0.000 0.219 85 G C 1.125 175.798 174.900 -0.379 0.000 1.141 85 G CA 0.723 45.652 45.100 -0.285 0.000 0.763 85 G HN 0.405 nan 8.290 nan 0.000 0.554 86 W N 0.952 121.964 121.300 -0.481 0.000 2.402 86 W HA 0.104 4.764 4.660 -0.001 0.000 0.286 86 W C 2.750 179.090 176.519 -0.299 0.000 1.221 86 W CA 1.147 58.213 57.345 -0.465 0.000 1.257 86 W CB 0.204 29.256 29.460 -0.680 0.000 1.120 86 W HN 0.156 nan 8.180 nan 0.000 0.551 87 K N 0.111 120.396 120.400 -0.192 0.000 2.097 87 K HA -0.210 4.111 4.320 0.001 0.000 0.206 87 K C 1.882 178.262 176.600 -0.367 0.000 1.049 87 K CA 1.647 57.525 56.287 -0.682 0.000 0.933 87 K CB -0.297 31.717 32.500 -0.809 0.000 0.717 87 K HN 0.008 nan 8.250 nan 0.000 0.442 88 K N 1.099 121.336 120.400 -0.271 0.000 2.025 88 K HA -0.158 4.163 4.320 0.001 0.000 0.207 88 K C 2.095 178.541 176.600 -0.257 0.000 1.049 88 K CA 1.001 57.160 56.287 -0.213 0.000 0.933 88 K CB -0.166 32.206 32.500 -0.213 0.000 0.714 88 K HN 0.000 nan 8.250 nan 0.000 0.438 89 L N 1.172 122.156 121.223 -0.399 0.000 1.989 89 L HA -0.121 4.219 4.340 0.001 0.000 0.211 89 L C 2.295 178.886 176.870 -0.465 0.000 1.071 89 L CA 2.346 56.866 54.840 -0.534 0.000 0.749 89 L CB -0.983 40.496 42.059 -0.966 0.000 0.890 89 L HN 0.293 nan 8.230 nan 0.000 0.431 90 A N -1.849 120.785 122.820 -0.311 0.000 1.933 90 A HA -0.186 4.134 4.320 0.001 0.000 0.218 90 A C 2.253 179.750 177.584 -0.144 0.000 1.175 90 A CA 2.205 54.076 52.037 -0.277 0.000 0.628 90 A CB -1.199 18.030 19.000 0.381 0.000 0.814 90 A HN 0.546 nan 8.150 nan 0.000 0.444 91 T N 0.217 114.786 114.554 0.025 0.000 2.708 91 T HA -0.129 4.221 4.350 0.001 0.000 0.266 91 T C 1.537 176.198 174.700 -0.064 0.000 1.037 91 T CA 1.634 63.753 62.100 0.031 0.000 1.146 91 T CB -0.410 68.503 68.868 0.074 0.000 0.865 91 T HN 0.460 nan 8.240 nan 0.000 0.435 92 D N 0.795 121.123 120.400 -0.121 0.000 2.117 92 D HA -0.058 4.582 4.640 0.001 0.000 0.198 92 D C 2.380 178.615 176.300 -0.110 0.000 0.982 92 D CA 0.766 54.697 54.000 -0.115 0.000 0.828 92 D CB -0.199 40.513 40.800 -0.148 0.000 0.967 92 D HN 0.372 nan 8.370 nan 0.000 0.464 93 E N 0.391 120.471 120.200 -0.200 0.000 2.077 93 E HA -0.098 4.252 4.350 0.001 0.000 0.193 93 E C 2.458 179.054 176.600 -0.007 0.000 0.989 93 E CA 0.387 56.698 56.400 -0.148 0.000 0.800 93 E CB -0.216 29.220 29.700 -0.441 0.000 0.746 93 E HN 0.358 nan 8.360 nan 0.000 0.452 94 L N 0.781 121.979 121.223 -0.042 0.000 2.141 94 L HA -0.153 4.187 4.340 0.001 0.000 0.209 94 L C 2.338 179.275 176.870 0.112 0.000 1.094 94 L CA 0.965 55.855 54.840 0.082 0.000 0.763 94 L CB -0.310 41.770 42.059 0.034 0.000 0.908 94 L HN 0.110 nan 8.230 nan 0.000 0.437 95 E N 0.246 120.471 120.200 0.042 0.000 2.072 95 E HA -0.204 4.146 4.350 0.001 0.000 0.191 95 E C 2.169 178.795 176.600 0.043 0.000 0.985 95 E CA 1.010 57.428 56.400 0.030 0.000 0.801 95 E CB 0.079 29.778 29.700 -0.003 0.000 0.750 95 E HN 0.421 nan 8.360 nan 0.000 0.452 96 K N 0.202 120.634 120.400 0.053 0.000 2.026 96 K HA -0.203 4.117 4.320 0.001 0.000 0.208 96 K C 2.169 178.826 176.600 0.094 0.000 1.048 96 K CA 1.425 57.748 56.287 0.061 0.000 0.929 96 K CB -0.350 32.190 32.500 0.066 0.000 0.713 96 K HN 0.138 nan 8.250 nan 0.000 0.439 97 Y N 1.555 121.878 120.300 0.039 0.000 2.128 97 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 97 Y C 2.162 178.082 175.900 0.034 0.000 1.154 97 Y CA 1.522 59.655 58.100 0.055 0.000 1.149 97 Y CB -0.467 38.046 38.460 0.088 0.000 0.976 97 Y HN 0.059 nan 8.280 nan 0.000 0.505 98 A N 0.003 122.817 122.820 -0.011 0.000 2.019 98 A HA -0.147 4.174 4.320 0.001 0.000 0.219 98 A C 2.001 179.511 177.584 -0.123 0.000 1.164 98 A CA 1.678 53.657 52.037 -0.096 0.000 0.644 98 A CB -0.476 18.536 19.000 0.019 0.000 0.805 98 A HN 0.536 nan 8.150 nan 0.000 0.449 99 K N -0.639 119.713 120.400 -0.081 0.000 2.387 99 K HA 0.112 4.433 4.320 0.001 0.000 0.198 99 K C -0.435 176.117 176.600 -0.080 0.000 1.022 99 K CA 0.300 56.547 56.287 -0.067 0.000 1.128 99 K CB -0.115 32.366 32.500 -0.032 0.000 0.853 99 K HN 0.658 nan 8.250 nan 0.000 0.523 100 N N 1.836 120.456 118.700 -0.133 0.000 2.735 100 N HA -0.195 4.546 4.740 0.001 0.000 0.248 100 N C -1.223 174.263 175.510 -0.040 0.000 1.083 100 N CA 0.478 53.460 53.050 -0.113 0.000 0.703 100 N CB -0.991 37.436 38.487 -0.101 0.000 1.005 100 N HN 0.350 nan 8.380 nan 0.000 0.550 101 E N 0.214 120.407 120.200 -0.011 0.000 2.202 101 E HA 0.367 4.717 4.350 0.001 0.000 0.272 101 E C -2.398 174.234 176.600 0.054 0.000 0.951 101 E CA -2.158 54.253 56.400 0.018 0.000 0.813 101 E CB 1.014 30.723 29.700 0.016 0.000 1.151 101 E HN -0.002 nan 8.360 nan 0.000 0.398 102 P HA -0.043 nan 4.420 nan 0.000 0.264 102 P C -0.513 176.849 177.300 0.104 0.000 1.193 102 P CA 0.045 63.194 63.100 0.081 0.000 0.763 102 P CB 0.316 32.054 31.700 0.064 0.000 0.810 103 T N -0.078 114.564 114.554 0.148 0.000 2.918 103 T HA 0.320 4.671 4.350 0.001 0.000 0.283 103 T C 1.422 176.233 174.700 0.185 0.000 1.001 103 T CA -0.842 61.365 62.100 0.178 0.000 1.041 103 T CB 0.543 69.569 68.868 0.263 0.000 1.028 103 T HN 0.135 nan 8.240 nan 0.000 0.511 104 L N 0.795 122.137 121.223 0.198 0.000 2.083 104 L HA -0.001 4.340 4.340 0.001 0.000 0.209 104 L C 2.511 179.598 176.870 0.362 0.000 1.083 104 L CA 0.879 55.864 54.840 0.240 0.000 0.752 104 L CB -0.661 41.523 42.059 0.208 0.000 0.899 104 L HN 0.638 nan 8.230 nan 0.000 0.433 105 I N 0.144 120.982 120.570 0.448 0.000 2.315 105 I HA -0.245 3.926 4.170 0.001 0.000 0.248 105 I C 2.690 178.949 176.117 0.237 0.000 1.117 105 I CA 1.306 62.839 61.300 0.389 0.000 1.404 105 I CB -0.281 38.001 38.000 0.469 0.000 1.071 105 I HN 0.100 nan 8.210 nan 0.000 0.419 106 R N 0.968 121.589 120.500 0.202 0.000 2.081 106 R HA -0.099 4.242 4.340 0.001 0.000 0.235 106 R C 2.113 178.475 176.300 0.103 0.000 1.131 106 R CA 2.018 58.184 56.100 0.109 0.000 0.960 106 R CB -0.955 29.410 30.300 0.108 0.000 0.856 106 R HN 0.475 nan 8.270 nan 0.000 0.436 107 I N -0.771 119.888 120.570 0.149 0.000 2.226 107 I HA -0.270 3.901 4.170 0.001 0.000 0.245 107 I C 2.019 178.258 176.117 0.203 0.000 1.100 107 I CA 1.174 62.559 61.300 0.142 0.000 1.374 107 I CB -0.437 37.637 38.000 0.124 0.000 1.057 107 I HN 0.310 nan 8.210 nan 0.000 0.413 108 W N 2.038 123.333 121.300 -0.007 0.000 2.335 108 W HA -0.130 4.530 4.660 0.000 0.000 0.311 108 W C 2.405 178.920 176.519 -0.006 0.000 1.213 108 W CA 1.653 58.972 57.345 -0.044 0.000 1.274 108 W CB -1.184 28.176 29.460 -0.167 0.000 1.148 108 W HN 0.117 nan 8.180 nan 0.000 0.498 109 G N 0.230 109.053 108.800 0.038 0.000 2.469 109 G HA2 -0.321 3.639 3.960 0.001 0.000 0.219 109 G HA3 -0.321 3.639 3.960 0.001 0.000 0.219 109 G C 1.324 176.130 174.900 -0.155 0.000 1.150 109 G CA 1.428 46.392 45.100 -0.228 0.000 0.763 109 G HN 0.223 nan 8.290 nan 0.000 0.561 110 D N 0.809 121.194 120.400 -0.025 0.000 2.117 110 D HA -0.007 4.633 4.640 0.001 0.000 0.198 110 D C 2.858 179.247 176.300 0.148 0.000 0.982 110 D CA 1.193 55.217 54.000 0.039 0.000 0.828 110 D CB -0.426 40.406 40.800 0.053 0.000 0.967 110 D HN 0.299 nan 8.370 nan 0.000 0.464 111 A N 0.721 123.665 122.820 0.206 0.000 1.902 111 A HA -0.139 4.181 4.320 0.001 0.000 0.217 111 A C 2.152 179.936 177.584 0.334 0.000 1.181 111 A CA 0.983 53.184 52.037 0.274 0.000 0.623 111 A CB -0.654 18.536 19.000 0.317 0.000 0.818 111 A HN 0.231 nan 8.150 nan 0.000 0.443 112 L N -1.752 119.712 121.223 0.402 0.000 2.027 112 L HA 0.017 4.357 4.340 0.001 0.000 0.206 112 L C 2.062 179.114 176.870 0.303 0.000 1.074 112 L CA 1.761 56.794 54.840 0.322 0.000 0.745 112 L CB -0.801 41.388 42.059 0.217 0.000 0.898 112 L HN 0.315 nan 8.230 nan 0.000 0.433 113 F N 0.160 120.128 119.950 0.030 0.000 2.269 113 F HA -0.164 4.363 4.527 0.001 0.000 0.301 113 F C 2.331 178.152 175.800 0.034 0.000 1.082 113 F CA 1.307 59.317 58.000 0.017 0.000 1.360 113 F CB -0.990 38.011 39.000 0.002 0.000 1.041 113 F HN 0.282 nan 8.300 nan 0.000 0.512 114 D N 0.005 120.540 120.400 0.225 0.000 2.218 114 D HA -0.149 4.491 4.640 0.001 0.000 0.204 114 D C 2.153 178.509 176.300 0.094 0.000 0.976 114 D CA 1.085 55.168 54.000 0.138 0.000 0.853 114 D CB -0.055 40.821 40.800 0.126 0.000 0.939 114 D HN 0.275 nan 8.370 nan 0.000 0.481 115 I N -0.985 119.640 120.570 0.091 0.000 2.494 115 I HA -0.115 4.055 4.170 0.001 0.000 0.250 115 I C 2.123 178.258 176.117 0.030 0.000 1.112 115 I CA 0.332 61.663 61.300 0.051 0.000 1.438 115 I CB 0.143 38.160 38.000 0.028 0.000 1.111 115 I HN -0.077 nan 8.210 nan 0.000 0.431 116 V N -0.356 119.567 119.914 0.014 0.000 2.535 116 V HA -0.100 4.020 4.120 0.001 0.000 0.246 116 V C 0.664 176.711 176.094 -0.079 0.000 1.045 116 V CA 0.871 63.153 62.300 -0.029 0.000 1.058 116 V CB -0.453 31.334 31.823 -0.060 0.000 0.689 116 V HN 0.334 nan 8.190 nan 0.000 0.461 117 D N 0.850 121.184 120.400 -0.110 0.000 2.344 117 D HA 0.017 4.657 4.640 0.001 0.000 0.253 117 D C 1.342 177.626 176.300 -0.026 0.000 1.255 117 D CA 0.203 54.146 54.000 -0.094 0.000 0.894 117 D CB 0.878 41.626 40.800 -0.087 0.000 1.067 117 D HN 0.187 nan 8.370 nan 0.000 0.492 118 K N 2.859 123.247 120.400 -0.020 0.000 2.160 118 K HA -0.183 4.137 4.320 0.001 0.000 0.206 118 K C 0.285 176.888 176.600 0.005 0.000 1.047 118 K CA 1.364 57.650 56.287 -0.002 0.000 0.930 118 K CB 0.266 32.765 32.500 -0.002 0.000 0.720 118 K HN 0.414 nan 8.250 nan 0.000 0.450 119 D N 0.452 120.854 120.400 0.003 0.000 2.339 119 D HA -0.028 4.612 4.640 0.001 0.000 0.217 119 D C -0.261 176.052 176.300 0.021 0.000 1.050 119 D CA 0.231 54.238 54.000 0.011 0.000 0.856 119 D CB 0.338 41.144 40.800 0.009 0.000 0.922 119 D HN 0.224 nan 8.370 nan 0.000 0.518 120 Q N 0.514 120.330 119.800 0.027 0.000 2.439 120 Q HA -0.214 4.126 4.340 0.001 0.000 0.325 120 Q C 0.389 176.421 176.000 0.052 0.000 1.372 120 Q CA 0.382 56.212 55.803 0.047 0.000 0.909 120 Q CB -1.645 27.120 28.738 0.045 0.000 1.167 120 Q HN 0.283 nan 8.270 nan 0.000 0.418 121 N N -0.675 118.058 118.700 0.054 0.000 2.177 121 N HA 0.114 4.854 4.740 0.001 0.000 0.218 121 N C 0.761 176.320 175.510 0.081 0.000 1.182 121 N CA 0.933 54.015 53.050 0.054 0.000 0.882 121 N CB 0.745 39.253 38.487 0.035 0.000 1.052 121 N HN 0.515 nan 8.380 nan 0.000 0.519 122 G N 0.432 109.313 108.800 0.135 0.000 2.149 122 G HA2 -0.068 3.892 3.960 0.001 0.000 0.235 122 G HA3 -0.068 3.892 3.960 0.001 0.000 0.235 122 G C -0.138 174.944 174.900 0.303 0.000 1.018 122 G CA 0.252 45.490 45.100 0.231 0.000 0.728 122 G HN 0.738 nan 8.290 nan 0.000 0.508 123 A N -0.680 122.246 122.820 0.177 0.000 2.574 123 A HA 0.873 5.193 4.320 0.001 0.000 0.297 123 A C -0.361 177.129 177.584 -0.157 0.000 1.062 123 A CA -0.252 51.827 52.037 0.070 0.000 0.686 123 A CB 1.344 20.371 19.000 0.044 0.000 1.285 123 A HN 1.775 nan 8.150 nan 0.000 0.403 124 I N -0.593 119.824 120.570 -0.255 0.000 2.646 124 I HA 0.837 5.007 4.170 0.001 0.000 0.299 124 I C 0.323 176.463 176.117 0.039 0.000 1.036 124 I CA -0.569 60.595 61.300 -0.226 0.000 1.074 124 I CB 2.238 39.965 38.000 -0.454 0.000 1.258 124 I HN 0.710 nan 8.210 nan 0.000 0.430 125 T N 1.513 116.106 114.554 0.065 0.000 2.788 125 T HA 0.198 4.548 4.350 0.001 0.000 0.287 125 T C 0.919 175.694 174.700 0.125 0.000 1.007 125 T CA -0.600 61.566 62.100 0.109 0.000 1.005 125 T CB 1.415 70.293 68.868 0.015 0.000 1.012 125 T HN 0.708 nan 8.240 nan 0.000 0.530 126 L N 0.618 121.704 121.223 -0.230 0.000 2.042 126 L HA -0.045 4.295 4.340 0.001 0.000 0.210 126 L C 1.991 178.792 176.870 -0.115 0.000 1.076 126 L CA 1.981 56.506 54.840 -0.525 0.000 0.749 126 L CB -1.155 40.449 42.059 -0.758 0.000 0.893 126 L HN 0.712 nan 8.230 nan 0.000 0.432 127 D N -0.417 119.937 120.400 -0.078 0.000 2.144 127 D HA -0.182 4.458 4.640 0.001 0.000 0.199 127 D C 2.120 178.437 176.300 0.029 0.000 0.984 127 D CA 1.353 55.336 54.000 -0.027 0.000 0.834 127 D CB 0.025 40.807 40.800 -0.030 0.000 0.955 127 D HN 0.536 nan 8.370 nan 0.000 0.465 128 E N -0.258 119.977 120.200 0.059 0.000 2.106 128 E HA -0.133 4.218 4.350 0.001 0.000 0.192 128 E C 1.971 178.693 176.600 0.202 0.000 0.984 128 E CA 0.406 56.858 56.400 0.087 0.000 0.806 128 E CB -0.119 29.600 29.700 0.032 0.000 0.750 128 E HN 0.450 nan 8.360 nan 0.000 0.458 129 W N 2.099 123.427 121.300 0.047 0.000 2.381 129 W HA -0.171 4.489 4.660 0.000 0.000 0.301 129 W C 1.532 178.122 176.519 0.118 0.000 1.205 129 W CA 1.012 58.437 57.345 0.133 0.000 1.285 129 W CB 0.099 29.704 29.460 0.242 0.000 1.133 129 W HN -0.043 nan 8.180 nan 0.000 0.521 130 K N 0.400 120.823 120.400 0.038 0.000 2.032 130 K HA -0.194 4.126 4.320 0.001 0.000 0.209 130 K C 2.316 178.857 176.600 -0.098 0.000 1.048 130 K CA 1.854 58.079 56.287 -0.102 0.000 0.927 130 K CB -0.609 31.860 32.500 -0.052 0.000 0.712 130 K HN 0.111 nan 8.250 nan 0.000 0.441 131 A N 0.879 123.689 122.820 -0.017 0.000 1.877 131 A HA -0.215 4.106 4.320 0.001 0.000 0.216 131 A C 2.117 179.694 177.584 -0.011 0.000 1.186 131 A CA 1.479 53.513 52.037 -0.005 0.000 0.620 131 A CB -0.779 18.241 19.000 0.034 0.000 0.822 131 A HN 0.443 nan 8.150 nan 0.000 0.443 132 Y N 1.830 122.099 120.300 -0.052 0.000 2.109 132 Y HA -0.216 4.334 4.550 0.000 0.000 0.285 132 Y C 2.898 178.734 175.900 -0.106 0.000 1.131 132 Y CA 2.682 60.761 58.100 -0.035 0.000 1.121 132 Y CB -0.959 37.522 38.460 0.035 0.000 0.987 132 Y HN 0.418 nan 8.280 nan 0.000 0.495 133 T N -1.727 112.487 114.554 -0.566 0.000 2.821 133 T HA -0.153 4.197 4.350 0.001 0.000 0.267 133 T C 1.741 176.200 174.700 -0.402 0.000 1.046 133 T CA 1.670 63.378 62.100 -0.652 0.000 1.139 133 T CB -0.383 68.037 68.868 -0.746 0.000 0.871 133 T HN 0.356 nan 8.240 nan 0.000 0.454 134 K N 1.372 121.602 120.400 -0.284 0.000 2.097 134 K HA 0.224 4.544 4.320 0.001 0.000 0.205 134 K C 2.827 179.350 176.600 -0.128 0.000 1.050 134 K CA 0.996 57.187 56.287 -0.160 0.000 0.938 134 K CB -0.403 32.030 32.500 -0.111 0.000 0.718 134 K HN 0.444 nan 8.250 nan 0.000 0.442 135 A N 1.728 124.451 122.820 -0.161 0.000 1.877 135 A HA -0.120 4.201 4.320 0.001 0.000 0.216 135 A C 2.399 179.924 177.584 -0.098 0.000 1.186 135 A CA 1.890 53.863 52.037 -0.105 0.000 0.620 135 A CB -0.702 18.252 19.000 -0.078 0.000 0.822 135 A HN 0.319 nan 8.150 nan 0.000 0.443 136 A N -2.108 120.574 122.820 -0.231 0.000 1.969 136 A HA 0.317 4.637 4.320 0.001 0.000 0.218 136 A C 2.186 179.853 177.584 0.139 0.000 1.169 136 A CA 1.750 53.741 52.037 -0.076 0.000 0.635 136 A CB -0.970 17.884 19.000 -0.244 0.000 0.810 136 A HN 1.979 nan 8.150 nan 0.000 0.445 137 G N -1.202 107.623 108.800 0.041 0.000 2.176 137 G HA2 -0.296 3.664 3.960 0.001 0.000 0.253 137 G HA3 -0.296 3.664 3.960 0.001 0.000 0.253 137 G C 0.903 175.824 174.900 0.035 0.000 0.979 137 G CA 0.516 45.703 45.100 0.144 0.000 0.641 137 G HN 0.757 nan 8.290 nan 0.000 0.530 138 I N 0.320 120.802 120.570 -0.147 0.000 2.394 138 I HA 0.211 4.381 4.170 0.001 0.000 0.251 138 I C 0.863 176.872 176.117 -0.180 0.000 1.136 138 I CA 1.128 62.175 61.300 -0.422 0.000 1.425 138 I CB -0.019 37.833 38.000 -0.247 0.000 1.079 138 I HN 0.283 nan 8.210 nan 0.000 0.425 139 I N 0.271 120.780 120.570 -0.102 0.000 2.509 139 I HA 0.165 4.336 4.170 0.001 0.000 0.293 139 I C 0.389 176.468 176.117 -0.063 0.000 1.020 139 I CA -0.698 60.573 61.300 -0.048 0.000 1.088 139 I CB 1.900 39.867 38.000 -0.055 0.000 1.267 139 I HN 0.045 nan 8.210 nan 0.000 0.430 140 Q N 2.321 122.107 119.800 -0.024 0.000 2.304 140 Q HA 0.096 4.436 4.340 0.001 0.000 0.204 140 Q C 0.744 176.732 176.000 -0.021 0.000 0.936 140 Q CA 0.592 56.385 55.803 -0.017 0.000 0.878 140 Q CB 0.429 29.172 28.738 0.008 0.000 0.983 140 Q HN 0.780 nan 8.270 nan 0.000 0.516 141 S N -0.583 115.110 115.700 -0.012 0.000 2.578 141 S HA 0.361 4.831 4.470 0.001 0.000 0.283 141 S C 0.927 175.518 174.600 -0.015 0.000 1.195 141 S CA -0.478 57.717 58.200 -0.009 0.000 1.050 141 S CB 1.982 65.184 63.200 0.004 0.000 1.012 141 S HN -0.015 nan 8.310 nan 0.000 0.511 142 S N 1.762 117.451 115.700 -0.018 0.000 2.383 142 S HA -0.117 4.353 4.470 0.001 0.000 0.229 142 S C 1.610 176.207 174.600 -0.004 0.000 1.030 142 S CA 1.700 59.888 58.200 -0.020 0.000 1.002 142 S CB -0.550 62.635 63.200 -0.026 0.000 0.829 142 S HN 0.851 nan 8.310 nan 0.000 0.467 143 E N 1.447 121.648 120.200 0.002 0.000 2.118 143 E HA -0.123 4.227 4.350 0.001 0.000 0.195 143 E C 1.663 178.280 176.600 0.029 0.000 0.992 143 E CA 1.193 57.599 56.400 0.011 0.000 0.804 143 E CB -0.283 29.423 29.700 0.009 0.000 0.741 143 E HN 0.372 nan 8.360 nan 0.000 0.458 144 D N -0.695 119.726 120.400 0.034 0.000 2.149 144 D HA -0.083 4.557 4.640 0.001 0.000 0.201 144 D C 1.835 178.194 176.300 0.098 0.000 0.972 144 D CA 0.699 54.733 54.000 0.057 0.000 0.835 144 D CB -0.407 40.427 40.800 0.055 0.000 0.966 144 D HN 0.212 nan 8.370 nan 0.000 0.476 145 C N 1.013 120.366 119.300 0.089 0.000 2.413 145 C HA -0.114 4.346 4.460 0.001 0.000 0.276 145 C C 2.537 177.686 174.990 0.265 0.000 1.248 145 C CA 0.565 59.700 59.018 0.195 0.000 1.742 145 C CB -0.830 26.947 27.740 0.061 0.000 2.017 145 C HN 0.422 nan 8.230 nan 0.000 0.481 146 E N 0.400 120.664 120.200 0.107 0.000 2.153 146 E HA -0.171 4.180 4.350 0.001 0.000 0.194 146 E C 2.190 178.856 176.600 0.110 0.000 0.988 146 E CA 0.791 57.228 56.400 0.062 0.000 0.811 146 E CB -0.167 29.534 29.700 0.001 0.000 0.746 146 E HN 0.604 nan 8.360 nan 0.000 0.466 147 E N 0.221 120.475 120.200 0.090 0.000 2.110 147 E HA -0.148 4.203 4.350 0.001 0.000 0.193 147 E C 2.166 178.787 176.600 0.034 0.000 0.988 147 E CA 1.218 57.650 56.400 0.054 0.000 0.804 147 E CB -0.235 29.485 29.700 0.033 0.000 0.745 147 E HN 0.270 nan 8.360 nan 0.000 0.458 148 T N 0.818 115.415 114.554 0.072 0.000 2.699 148 T HA -0.159 4.192 4.350 0.001 0.000 0.268 148 T C 1.687 176.304 174.700 -0.137 0.000 1.036 148 T CA 1.183 63.230 62.100 -0.088 0.000 1.147 148 T CB -0.436 68.398 68.868 -0.058 0.000 0.862 148 T HN 0.153 nan 8.240 nan 0.000 0.446 149 F N 0.899 120.741 119.950 -0.179 0.000 2.325 149 F HA 0.062 4.590 4.527 0.001 0.000 0.299 149 F C 2.645 178.370 175.800 -0.125 0.000 1.090 149 F CA 0.590 58.489 58.000 -0.169 0.000 1.392 149 F CB -0.102 38.831 39.000 -0.113 0.000 1.053 149 F HN -0.019 nan 8.300 nan 0.000 0.521 150 R N 0.294 120.830 120.500 0.060 0.000 2.073 150 R HA -0.100 4.240 4.340 0.001 0.000 0.229 150 R C 1.979 178.248 176.300 -0.053 0.000 1.120 150 R CA 1.415 57.518 56.100 0.004 0.000 0.967 150 R CB -0.436 29.871 30.300 0.012 0.000 0.862 150 R HN 0.153 nan 8.270 nan 0.000 0.436 151 V N 0.911 120.771 119.914 -0.089 0.000 2.427 151 V HA -0.162 3.958 4.120 0.001 0.000 0.248 151 V C 1.314 177.313 176.094 -0.158 0.000 1.051 151 V CA 0.811 63.041 62.300 -0.117 0.000 1.048 151 V CB -0.296 31.440 31.823 -0.145 0.000 0.666 151 V HN 0.380 nan 8.190 nan 0.000 0.456 152 C N 1.021 120.184 119.300 -0.230 0.000 2.539 152 C HA 0.238 4.698 4.460 0.001 0.000 0.392 152 C C 0.348 175.208 174.990 -0.217 0.000 1.269 152 C CA -1.002 57.847 59.018 -0.281 0.000 2.250 152 C CB -0.122 27.343 27.740 -0.458 0.000 2.584 152 C HN 0.433 nan 8.230 nan 0.000 0.589 153 D N 2.525 122.810 120.400 -0.190 0.000 2.346 153 D HA 0.293 4.933 4.640 0.001 0.000 0.260 153 D C 0.194 176.388 176.300 -0.178 0.000 1.252 153 D CA 0.546 54.459 54.000 -0.146 0.000 0.895 153 D CB 0.361 41.095 40.800 -0.111 0.000 1.097 153 D HN 0.339 nan 8.370 nan 0.000 0.489 154 I N 1.852 122.333 120.570 -0.148 0.000 2.713 154 I HA 0.115 4.285 4.170 0.001 0.000 0.300 154 I C 1.173 177.244 176.117 -0.076 0.000 1.009 154 I CA -0.634 60.584 61.300 -0.137 0.000 1.305 154 I CB 1.001 38.965 38.000 -0.060 0.000 1.430 154 I HN 0.126 nan 8.210 nan 0.000 0.546 155 D N 2.938 123.303 120.400 -0.059 0.000 2.451 155 D HA 0.091 4.732 4.640 0.001 0.000 0.259 155 D C 0.819 177.111 176.300 -0.013 0.000 1.201 155 D CA -0.302 53.678 54.000 -0.034 0.000 1.028 155 D CB 0.708 41.490 40.800 -0.029 0.000 1.095 155 D HN 0.517 nan 8.370 nan 0.000 0.539 156 E N 0.034 120.228 120.200 -0.009 0.000 2.160 156 E HA -0.174 4.177 4.350 0.001 0.000 0.195 156 E C 1.649 178.252 176.600 0.004 0.000 0.991 156 E CA 0.984 57.383 56.400 -0.003 0.000 0.810 156 E CB -0.029 29.669 29.700 -0.003 0.000 0.742 156 E HN 0.171 nan 8.360 nan 0.000 0.466 157 S N -0.811 114.893 115.700 0.007 0.000 2.522 157 S HA 0.069 4.540 4.470 0.001 0.000 0.227 157 S C 1.421 176.037 174.600 0.028 0.000 0.986 157 S CA 0.761 58.969 58.200 0.013 0.000 0.929 157 S CB -0.164 63.043 63.200 0.012 0.000 0.769 157 S HN 0.488 nan 8.310 nan 0.000 0.529 158 G N 0.628 109.453 108.800 0.040 0.000 2.132 158 G HA2 -0.183 3.777 3.960 0.001 0.000 0.228 158 G HA3 -0.183 3.777 3.960 0.001 0.000 0.228 158 G C -0.285 174.716 174.900 0.169 0.000 1.000 158 G CA 0.053 45.205 45.100 0.087 0.000 0.693 158 G HN 0.582 nan 8.290 nan 0.000 0.515 159 Q N -0.863 118.995 119.800 0.096 0.000 2.301 159 Q HA 0.656 4.996 4.340 0.001 0.000 0.267 159 Q C -0.182 175.772 176.000 -0.077 0.000 1.035 159 Q CA -0.932 54.925 55.803 0.090 0.000 0.856 159 Q CB 2.375 31.134 28.738 0.035 0.000 1.337 159 Q HN 0.233 nan 8.270 nan 0.000 0.450 160 L N 2.452 123.546 121.223 -0.214 0.000 2.261 160 L HA 0.236 4.576 4.340 0.001 0.000 0.289 160 L C -0.406 176.399 176.870 -0.109 0.000 1.059 160 L CA -0.087 54.513 54.840 -0.401 0.000 0.816 160 L CB 0.600 42.192 42.059 -0.778 0.000 1.191 160 L HN 0.680 nan 8.230 nan 0.000 0.431 161 D N 2.891 123.238 120.400 -0.088 0.000 2.304 161 D HA -0.023 4.618 4.640 0.001 0.000 0.247 161 D C 0.867 177.162 176.300 -0.007 0.000 1.089 161 D CA -0.146 53.865 54.000 0.020 0.000 0.910 161 D CB 2.450 43.230 40.800 -0.034 0.000 1.199 161 D HN 0.414 nan 8.370 nan 0.000 0.426 162 V N 3.923 123.831 119.914 -0.011 0.000 2.407 162 V HA -0.208 3.912 4.120 0.001 0.000 0.248 162 V C 1.548 177.487 176.094 -0.257 0.000 1.055 162 V CA 1.855 63.921 62.300 -0.389 0.000 1.049 162 V CB -0.223 31.314 31.823 -0.478 0.000 0.662 162 V HN 0.570 nan 8.190 nan 0.000 0.455 163 D N -0.440 119.880 120.400 -0.133 0.000 2.097 163 D HA -0.209 4.431 4.640 0.001 0.000 0.195 163 D C 2.061 178.294 176.300 -0.112 0.000 0.989 163 D CA 1.790 55.735 54.000 -0.092 0.000 0.827 163 D CB -0.011 40.761 40.800 -0.048 0.000 0.966 163 D HN 0.589 nan 8.370 nan 0.000 0.456 164 E N 0.860 120.977 120.200 -0.138 0.000 2.051 164 E HA -0.179 4.172 4.350 0.001 0.000 0.192 164 E C 1.958 178.413 176.600 -0.243 0.000 0.991 164 E CA 0.934 57.232 56.400 -0.169 0.000 0.799 164 E CB -0.289 29.298 29.700 -0.189 0.000 0.748 164 E HN 0.028 nan 8.360 nan 0.000 0.449 165 M N -0.020 119.388 119.600 -0.321 0.000 2.229 165 M HA -0.052 4.429 4.480 0.001 0.000 0.264 165 M C 1.934 177.979 176.300 -0.425 0.000 1.063 165 M CA 1.659 56.673 55.300 -0.476 0.000 1.114 165 M CB -0.559 31.706 32.600 -0.558 0.000 1.387 165 M HN 0.114 nan 8.290 nan 0.000 0.420 166 T N -0.231 114.170 114.554 -0.255 0.000 2.708 166 T HA -0.173 4.177 4.350 0.001 0.000 0.266 166 T C 1.813 176.486 174.700 -0.045 0.000 1.037 166 T CA 1.755 63.801 62.100 -0.089 0.000 1.146 166 T CB -0.297 68.544 68.868 -0.044 0.000 0.865 166 T HN 0.312 nan 8.240 nan 0.000 0.435 167 R N 1.294 121.745 120.500 -0.081 0.000 2.081 167 R HA -0.037 4.304 4.340 0.001 0.000 0.235 167 R C 2.429 178.678 176.300 -0.085 0.000 1.131 167 R CA 1.444 57.500 56.100 -0.073 0.000 0.960 167 R CB -0.596 29.672 30.300 -0.052 0.000 0.856 167 R HN 0.296 nan 8.270 nan 0.000 0.436 168 Q N -0.431 119.280 119.800 -0.147 0.000 2.084 168 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 168 Q C 2.141 178.111 176.000 -0.051 0.000 0.978 168 Q CA 1.911 57.619 55.803 -0.157 0.000 0.844 168 Q CB -0.402 28.149 28.738 -0.311 0.000 0.898 168 Q HN 0.697 nan 8.270 nan 0.000 0.426 169 H N 0.141 119.152 119.070 -0.099 0.000 2.387 169 H HA -0.027 4.529 4.556 0.001 0.000 0.299 169 H C 2.278 177.583 175.328 -0.039 0.000 1.090 169 H CA 0.573 56.600 56.048 -0.035 0.000 1.332 169 H CB 0.163 29.990 29.762 0.108 0.000 1.386 169 H HN 0.103 nan 8.280 nan 0.000 0.516 170 L N -0.385 120.883 121.223 0.075 0.000 2.012 170 L HA -0.151 4.189 4.340 0.001 0.000 0.210 170 L C 2.856 179.787 176.870 0.100 0.000 1.073 170 L CA 1.257 56.126 54.840 0.047 0.000 0.748 170 L CB -0.615 41.434 42.059 -0.017 0.000 0.891 170 L HN 0.366 nan 8.230 nan 0.000 0.431 171 G N -0.844 107.996 108.800 0.067 0.000 2.408 171 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 171 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 171 G C 1.461 176.445 174.900 0.140 0.000 1.150 171 G CA 0.373 45.527 45.100 0.091 0.000 0.776 171 G HN 0.232 nan 8.290 nan 0.000 0.542 172 F N -0.057 119.846 119.950 -0.078 0.000 2.128 172 F HA 0.127 4.655 4.527 0.002 0.000 0.295 172 F C 2.245 177.993 175.800 -0.086 0.000 1.100 172 F CA 1.090 58.967 58.000 -0.205 0.000 1.260 172 F CB -0.116 38.600 39.000 -0.473 0.000 1.009 172 F HN 0.234 nan 8.300 nan 0.000 0.476 173 W N -2.111 119.313 121.300 0.208 0.000 2.576 173 W HA -0.009 4.651 4.660 0.000 0.000 0.275 173 W C 1.834 178.779 176.519 0.709 0.000 1.241 173 W CA 0.525 58.013 57.345 0.238 0.000 1.328 173 W CB -0.339 29.238 29.460 0.195 0.000 1.092 173 W HN 0.021 nan 8.180 nan 0.000 0.586 174 Y N -1.025 119.735 120.300 0.767 0.000 2.500 174 Y HA 0.006 4.556 4.550 0.001 0.000 0.284 174 Y C 2.465 178.556 175.900 0.319 0.000 1.118 174 Y CA 1.029 59.515 58.100 0.642 0.000 1.241 174 Y CB -0.136 38.587 38.460 0.438 0.000 1.171 174 Y HN -0.173 nan 8.280 nan 0.000 0.540 175 T N -3.796 110.961 114.554 0.338 0.000 3.003 175 T HA 0.149 4.500 4.350 0.001 0.000 0.261 175 T C 0.603 175.344 174.700 0.068 0.000 1.003 175 T CA -0.183 61.978 62.100 0.101 0.000 0.917 175 T CB 0.198 69.107 68.868 0.067 0.000 1.084 175 T HN 0.088 nan 8.240 nan 0.000 0.522 176 M N 2.000 121.692 119.600 0.153 0.000 2.360 176 M HA -0.122 4.359 4.480 0.001 0.000 0.202 176 M C -0.390 175.944 176.300 0.057 0.000 0.390 176 M CA 0.173 55.534 55.300 0.101 0.000 0.470 176 M CB -2.808 29.860 32.600 0.113 0.000 1.637 176 M HN 0.494 nan 8.290 nan 0.000 0.885 177 D N 2.747 123.183 120.400 0.060 0.000 2.451 177 D HA 0.122 4.762 4.640 0.001 0.000 0.254 177 D C -0.970 175.358 176.300 0.046 0.000 1.204 177 D CA -1.126 52.900 54.000 0.044 0.000 0.896 177 D CB 0.926 41.752 40.800 0.042 0.000 1.136 177 D HN 0.238 nan 8.370 nan 0.000 0.499 178 P HA -0.117 nan 4.420 nan 0.000 0.222 178 P C 0.890 178.208 177.300 0.031 0.000 1.147 178 P CA 0.758 63.877 63.100 0.033 0.000 0.790 178 P CB 0.122 31.835 31.700 0.022 0.000 0.780 179 A N -0.624 122.209 122.820 0.021 0.000 2.121 179 A HA -0.095 4.225 4.320 0.001 0.000 0.218 179 A C 2.066 179.654 177.584 0.006 0.000 1.154 179 A CA 1.148 53.189 52.037 0.007 0.000 0.679 179 A CB -1.433 17.564 19.000 -0.005 0.000 0.795 179 A HN 0.284 nan 8.150 nan 0.000 0.458 180 C N 0.635 119.959 119.300 0.040 0.000 2.791 180 C HA 0.186 4.646 4.460 0.001 0.000 0.270 180 C C 0.471 175.546 174.990 0.141 0.000 1.257 180 C CA -0.984 58.072 59.018 0.062 0.000 1.699 180 C CB -1.158 26.659 27.740 0.128 0.000 1.904 180 C HN 0.426 nan 8.230 nan 0.000 0.603 181 E N 1.828 122.102 120.200 0.124 0.000 2.442 181 E HA 0.001 4.351 4.350 0.001 0.000 0.262 181 E C 0.354 177.008 176.600 0.090 0.000 1.004 181 E CA 0.607 57.097 56.400 0.151 0.000 0.928 181 E CB 0.161 29.912 29.700 0.085 0.000 0.937 181 E HN 0.437 nan 8.360 nan 0.000 0.446 182 K N 0.593 121.068 120.400 0.125 0.000 3.339 182 K HA -0.237 4.084 4.320 0.001 0.000 0.299 182 K C 1.008 177.558 176.600 -0.084 0.000 1.270 182 K CA 0.339 56.649 56.287 0.039 0.000 0.875 182 K CB -1.347 31.166 32.500 0.022 0.000 1.298 182 K HN 0.314 nan 8.250 nan 0.000 0.485 183 L N -0.024 121.045 121.223 -0.257 0.000 2.079 183 L HA -0.146 4.194 4.340 0.001 0.000 0.210 183 L C 1.336 177.917 176.870 -0.483 0.000 1.081 183 L CA 1.931 56.471 54.840 -0.501 0.000 0.752 183 L CB -0.170 41.352 42.059 -0.895 0.000 0.896 183 L HN 0.329 nan 8.230 nan 0.000 0.433 184 Y N -0.203 119.876 120.300 -0.368 0.000 2.708 184 Y HA 0.481 5.031 4.550 0.001 0.000 0.287 184 Y C 1.503 177.386 175.900 -0.029 0.000 1.145 184 Y CA -0.046 57.990 58.100 -0.108 0.000 1.249 184 Y CB -0.373 38.020 38.460 -0.112 0.000 1.152 184 Y HN 0.288 nan 8.280 nan 0.000 0.532 185 G N 0.798 109.629 108.800 0.051 0.000 2.582 185 G HA2 -0.362 3.599 3.960 0.001 0.000 0.288 185 G HA3 -0.362 3.599 3.960 0.001 0.000 0.288 185 G C 1.404 176.341 174.900 0.062 0.000 1.247 185 G CA 0.040 45.172 45.100 0.054 0.000 0.972 185 G HN 0.582 nan 8.290 nan 0.000 0.557 186 G N 0.028 108.859 108.800 0.052 0.000 2.848 186 G HA2 0.429 4.389 3.960 0.001 0.000 0.208 186 G HA3 0.429 4.389 3.960 0.001 0.000 0.208 186 G C 1.805 176.728 174.900 0.038 0.000 1.152 186 G CA 1.992 47.117 45.100 0.042 0.000 0.789 186 G HN 1.712 nan 8.290 nan 0.000 0.531 187 A N -0.299 122.554 122.820 0.056 0.000 1.968 187 A HA 0.365 4.686 4.320 0.001 0.000 0.217 187 A C 0.769 178.323 177.584 -0.050 0.000 1.169 187 A CA 0.867 52.933 52.037 0.048 0.000 0.638 187 A CB 0.180 19.224 19.000 0.073 0.000 0.812 187 A HN 0.256 nan 8.150 nan 0.000 0.446 188 V N 2.068 121.923 119.914 -0.098 0.000 2.482 188 V HA 0.324 4.444 4.120 0.001 0.000 0.295 188 V C -2.346 173.657 176.094 -0.151 0.000 1.026 188 V CA -1.668 60.422 62.300 -0.349 0.000 0.856 188 V CB 1.734 33.482 31.823 -0.124 0.000 1.001 188 V HN 0.299 nan 8.190 nan 0.000 0.424 189 P HA 0.000 nan 4.420 nan 0.000 0.216 189 P CA 0.000 63.031 63.100 -0.114 0.000 0.800 189 P CB 0.000 31.634 31.700 -0.111 0.000 0.726