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 3ijx_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.613 176.600 0.021 0.000 0.988 4 K CA 0.000 56.292 56.287 0.009 0.000 0.838 4 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 5 T N 2.749 117.320 114.554 0.028 0.000 2.834 5 T HA 0.129 4.477 4.350 -0.002 0.000 0.298 5 T C -0.006 174.708 174.700 0.023 0.000 0.966 5 T CA -0.310 61.823 62.100 0.055 0.000 1.141 5 T CB 0.620 69.515 68.868 0.044 0.000 0.905 5 T HN 0.287 nan 8.240 nan 0.000 0.535 6 V N 5.163 125.089 119.914 0.021 0.000 2.572 6 V HA 0.094 4.212 4.120 -0.002 0.000 0.291 6 V C 0.545 176.650 176.094 0.018 0.000 1.039 6 V CA -0.409 61.836 62.300 -0.092 0.000 1.055 6 V CB 1.052 32.635 31.823 -0.400 0.000 0.969 6 V HN 0.627 nan 8.190 nan 0.000 0.482 7 V N 6.480 126.382 119.914 -0.020 0.000 2.432 7 V HA 0.242 4.361 4.120 -0.002 0.000 0.271 7 V C 0.106 176.202 176.094 0.002 0.000 1.046 7 V CA -0.223 62.083 62.300 0.011 0.000 0.945 7 V CB 1.587 33.405 31.823 -0.008 0.000 0.992 7 V HN 0.606 nan 8.190 nan 0.000 0.471 8 V N 4.771 124.713 119.914 0.047 0.000 2.347 8 V HA 0.339 4.458 4.120 -0.002 0.000 0.280 8 V C 0.385 176.468 176.094 -0.020 0.000 1.021 8 V CA -0.192 62.121 62.300 0.021 0.000 0.847 8 V CB 1.797 33.673 31.823 0.087 0.000 0.990 8 V HN 0.929 nan 8.190 nan 0.000 0.444 9 T N 3.732 118.254 114.554 -0.053 0.000 2.922 9 T HA 0.682 5.031 4.350 -0.002 0.000 0.285 9 T C -0.229 174.409 174.700 -0.102 0.000 1.005 9 T CA 0.126 62.181 62.100 -0.075 0.000 1.061 9 T CB 1.383 70.207 68.868 -0.073 0.000 1.007 9 T HN 0.972 nan 8.240 nan 0.000 0.502 10 T N 2.494 116.966 114.554 -0.137 0.000 2.722 10 T HA 0.503 4.852 4.350 -0.002 0.000 0.314 10 T C -1.933 172.640 174.700 -0.211 0.000 1.675 10 T CA -0.687 61.310 62.100 -0.172 0.000 1.003 10 T CB 0.728 69.491 68.868 -0.175 0.000 1.602 10 T HN 0.662 nan 8.240 nan 0.000 0.496 11 I N 1.659 122.082 120.570 -0.246 0.000 2.892 11 I HA 0.640 4.809 4.170 -0.002 0.000 0.306 11 I C -1.148 174.854 176.117 -0.192 0.000 1.078 11 I CA -1.524 59.615 61.300 -0.269 0.000 1.032 11 I CB 1.767 39.476 38.000 -0.486 0.000 1.229 11 I HN 0.673 nan 8.210 nan 0.000 0.435 12 L N 4.923 126.064 121.223 -0.136 0.000 2.295 12 L HA 0.344 4.683 4.340 -0.002 0.000 0.288 12 L C -0.921 175.941 176.870 -0.014 0.000 1.079 12 L CA 0.189 54.987 54.840 -0.070 0.000 0.830 12 L CB 0.320 42.358 42.059 -0.035 0.000 1.200 12 L HN 0.511 nan 8.230 nan 0.000 0.438 13 E N 2.270 122.481 120.200 0.018 0.000 2.317 13 E HA 0.250 4.599 4.350 -0.002 0.000 0.270 13 E C -1.123 175.489 176.600 0.020 0.000 0.899 13 E CA -0.373 56.084 56.400 0.096 0.000 0.814 13 E CB 1.437 31.271 29.700 0.223 0.000 1.296 13 E HN 0.355 nan 8.360 nan 0.000 0.404 14 S N 5.775 121.413 115.700 -0.103 0.000 2.549 14 S HA 0.244 4.713 4.470 -0.002 0.000 0.279 14 S C -1.862 172.219 174.600 -0.865 0.000 1.321 14 S CA -0.717 57.256 58.200 -0.378 0.000 1.054 14 S CB 0.863 63.937 63.200 -0.210 0.000 0.899 14 S HN 0.507 nan 8.310 nan 0.000 0.497 15 P HA 0.223 nan 4.420 nan 0.000 0.266 15 P C -0.077 176.706 177.300 -0.861 0.000 1.561 15 P CA -0.148 62.320 63.100 -1.054 0.000 1.089 15 P CB 0.001 30.962 31.700 -1.232 0.000 1.534 16 Y N 0.210 120.259 120.300 -0.419 0.000 2.133 16 Y HA -0.034 4.515 4.550 -0.002 0.000 0.287 16 Y C 1.452 177.181 175.900 -0.284 0.000 1.134 16 Y CA 1.088 59.047 58.100 -0.235 0.000 1.133 16 Y CB -0.534 37.858 38.460 -0.114 0.000 0.987 16 Y HN -0.225 nan 8.280 nan 0.000 0.502 17 V N 0.791 120.655 119.914 -0.085 0.000 2.733 17 V HA 0.437 4.556 4.120 -0.002 0.000 0.306 17 V C -0.640 175.398 176.094 -0.093 0.000 1.084 17 V CA -1.032 61.191 62.300 -0.129 0.000 0.905 17 V CB 2.013 33.744 31.823 -0.152 0.000 1.010 17 V HN 0.087 nan 8.190 nan 0.000 0.424 18 M N 4.406 123.984 119.600 -0.037 0.000 2.421 18 M HA 0.550 5.029 4.480 -0.002 0.000 0.287 18 M C -0.923 175.463 176.300 0.143 0.000 1.183 18 M CA -0.642 54.676 55.300 0.031 0.000 0.916 18 M CB 2.429 35.024 32.600 -0.009 0.000 1.701 18 M HN 0.404 nan 8.290 nan 0.000 0.470 19 M N 2.463 122.155 119.600 0.152 0.000 2.252 19 M HA 0.139 4.618 4.480 -0.002 0.000 0.348 19 M C -0.025 176.378 176.300 0.171 0.000 1.334 19 M CA 0.625 56.028 55.300 0.171 0.000 1.071 19 M CB -0.177 32.502 32.600 0.132 0.000 1.763 19 M HN 0.530 nan 8.290 nan 0.000 0.452 20 K N 2.862 123.354 120.400 0.154 0.000 2.298 20 K HA 0.046 4.365 4.320 -0.002 0.000 0.280 20 K C 1.103 177.771 176.600 0.114 0.000 1.032 20 K CA -0.414 55.948 56.287 0.125 0.000 0.958 20 K CB 0.819 33.370 32.500 0.084 0.000 0.978 20 K HN 0.440 nan 8.250 nan 0.000 0.472 21 K N 1.535 121.975 120.400 0.067 0.000 2.117 21 K HA -0.227 4.092 4.320 -0.002 0.000 0.215 21 K C 0.345 176.868 176.600 -0.129 0.000 1.053 21 K CA 1.705 57.994 56.287 0.004 0.000 0.935 21 K CB -0.318 32.184 32.500 0.004 0.000 0.719 21 K HN 0.752 nan 8.250 nan 0.000 0.460 22 N N -0.082 118.540 118.700 -0.130 0.000 2.442 22 N HA 0.134 4.873 4.740 -0.002 0.000 0.274 22 N C -0.004 175.402 175.510 -0.172 0.000 1.002 22 N CA -0.328 52.580 53.050 -0.237 0.000 0.910 22 N CB 1.274 39.686 38.487 -0.124 0.000 1.244 22 N HN 0.220 nan 8.380 nan 0.000 0.492 23 H N -0.017 119.030 119.070 -0.039 0.000 1.785 23 H HA 0.215 4.770 4.556 -0.002 0.000 0.156 23 H C 1.512 176.803 175.328 -0.062 0.000 1.015 23 H CA 0.874 56.879 56.048 -0.071 0.000 1.056 23 H CB -0.865 28.843 29.762 -0.090 0.000 0.903 23 H HN 0.446 nan 8.280 nan 0.000 0.313 24 E N 2.106 122.655 120.200 0.582 0.000 2.512 24 E HA -0.258 4.091 4.350 -0.002 0.000 0.223 24 E C 1.403 178.038 176.600 0.058 0.000 1.149 24 E CA 2.131 58.673 56.400 0.236 0.000 0.917 24 E CB -0.883 28.882 29.700 0.108 0.000 0.840 24 E HN 0.419 nan 8.360 nan 0.000 0.567 25 M N -1.438 118.175 119.600 0.021 0.000 2.449 25 M HA 0.292 4.771 4.480 -0.002 0.000 0.178 25 M C 2.533 178.827 176.300 -0.010 0.000 1.388 25 M CA 0.694 55.988 55.300 -0.011 0.000 1.295 25 M CB -1.026 31.552 32.600 -0.038 0.000 0.912 25 M HN 0.351 nan 8.290 nan 0.000 0.469 26 L N 0.393 121.605 121.223 -0.019 0.000 1.944 26 L HA -0.148 4.190 4.340 -0.002 0.000 0.218 26 L C 0.832 177.682 176.870 -0.033 0.000 1.075 26 L CA 1.771 56.595 54.840 -0.026 0.000 0.767 26 L CB -0.944 41.097 42.059 -0.029 0.000 0.890 26 L HN 0.684 nan 8.230 nan 0.000 0.434 27 E N -2.371 117.797 120.200 -0.053 0.000 6.101 27 E HA 0.095 4.443 4.350 -0.002 0.000 0.553 27 E C 0.242 176.799 176.600 -0.072 0.000 1.384 27 E CA -0.231 56.133 56.400 -0.060 0.000 3.041 27 E CB -1.224 28.454 29.700 -0.037 0.000 0.785 27 E HN 0.692 nan 8.360 nan 0.000 0.262 28 G N 1.803 110.567 108.800 -0.060 0.000 2.574 28 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.286 28 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.286 28 G C 0.533 175.411 174.900 -0.036 0.000 1.212 28 G CA 0.687 45.759 45.100 -0.045 0.000 0.979 28 G HN 0.726 nan 8.290 nan 0.000 0.557 29 N N 0.960 119.647 118.700 -0.021 0.000 2.457 29 N HA 0.043 4.782 4.740 -0.002 0.000 0.180 29 N C 1.935 177.469 175.510 0.040 0.000 1.050 29 N CA 1.272 54.364 53.050 0.070 0.000 0.906 29 N CB -0.189 38.300 38.487 0.003 0.000 0.968 29 N HN 0.606 nan 8.380 nan 0.000 0.445 30 E N 0.870 121.051 120.200 -0.031 0.000 2.331 30 E HA -0.053 4.295 4.350 -0.002 0.000 0.199 30 E C 1.536 178.080 176.600 -0.093 0.000 1.008 30 E CA 0.575 56.957 56.400 -0.030 0.000 0.843 30 E CB 0.039 29.720 29.700 -0.030 0.000 0.761 30 E HN 0.303 nan 8.360 nan 0.000 0.507 31 R N -0.646 119.687 120.500 -0.277 0.000 2.241 31 R HA -0.081 4.258 4.340 -0.002 0.000 0.224 31 R C 0.009 176.045 176.300 -0.441 0.000 1.101 31 R CA 0.669 56.494 56.100 -0.459 0.000 0.995 31 R CB -0.038 29.771 30.300 -0.819 0.000 0.870 31 R HN 0.180 nan 8.270 nan 0.000 0.463 32 Y N 0.332 120.656 120.300 0.040 0.000 2.567 32 Y HA 0.313 4.861 4.550 -0.002 0.000 0.333 32 Y C 0.216 176.138 175.900 0.036 0.000 1.106 32 Y CA -1.546 56.570 58.100 0.027 0.000 1.157 32 Y CB 1.348 39.813 38.460 0.008 0.000 1.277 32 Y HN 0.003 nan 8.280 nan 0.000 0.490 33 E N -0.392 119.922 120.200 0.190 0.000 2.423 33 E HA 0.781 5.130 4.350 -0.002 0.000 0.280 33 E C -0.868 175.612 176.600 -0.200 0.000 1.030 33 E CA -1.157 55.296 56.400 0.088 0.000 0.812 33 E CB 2.399 32.227 29.700 0.214 0.000 1.313 33 E HN 0.945 nan 8.360 nan 0.000 0.456 34 G N -0.133 108.296 108.800 -0.618 0.000 2.340 34 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.527 34 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.527 34 G C -0.409 173.792 174.900 -1.165 0.000 1.381 34 G CA -0.326 43.919 45.100 -1.424 0.000 1.001 34 G HN 0.699 nan 8.290 nan 0.000 0.626 35 Y N -0.084 119.311 120.300 -1.507 0.000 2.029 35 Y HA -0.303 4.246 4.550 -0.002 0.000 0.269 35 Y C 3.051 178.850 175.900 -0.168 0.000 1.201 35 Y CA 3.422 61.186 58.100 -0.560 0.000 1.115 35 Y CB -0.503 37.878 38.460 -0.132 0.000 0.945 35 Y HN 0.625 nan 8.280 nan 0.000 0.497 36 C N -1.063 118.280 119.300 0.072 0.000 2.432 36 C HA -0.089 4.370 4.460 -0.002 0.000 0.280 36 C C 2.799 177.708 174.990 -0.135 0.000 1.353 36 C CA 0.863 59.862 59.018 -0.031 0.000 1.766 36 C CB -1.203 26.573 27.740 0.060 0.000 1.924 36 C HN 0.563 nan 8.230 nan 0.000 0.509 37 V N 0.818 120.656 119.914 -0.126 0.000 2.358 37 V HA -0.176 3.943 4.120 -0.002 0.000 0.246 37 V C 2.087 178.163 176.094 -0.030 0.000 1.047 37 V CA 2.187 64.457 62.300 -0.050 0.000 1.035 37 V CB -0.592 31.230 31.823 -0.001 0.000 0.658 37 V HN 0.435 nan 8.190 nan 0.000 0.452 38 D N -0.261 120.110 120.400 -0.048 0.000 2.178 38 D HA -0.131 4.508 4.640 -0.002 0.000 0.201 38 D C 1.819 178.056 176.300 -0.105 0.000 0.980 38 D CA 0.951 54.950 54.000 -0.003 0.000 0.842 38 D CB -0.141 40.725 40.800 0.111 0.000 0.948 38 D HN 0.349 nan 8.370 nan 0.000 0.472 39 L N 0.312 121.396 121.223 -0.232 0.000 2.179 39 L HA 0.151 4.490 4.340 -0.002 0.000 0.208 39 L C 1.950 178.667 176.870 -0.254 0.000 1.096 39 L CA 1.254 55.917 54.840 -0.295 0.000 0.779 39 L CB -0.698 41.078 42.059 -0.472 0.000 0.922 39 L HN -0.056 nan 8.230 nan 0.000 0.443 40 A N -0.432 122.242 122.820 -0.243 0.000 2.015 40 A HA 0.017 4.335 4.320 -0.002 0.000 0.219 40 A C 2.414 179.736 177.584 -0.437 0.000 1.163 40 A CA 1.445 53.278 52.037 -0.340 0.000 0.646 40 A CB -0.896 17.931 19.000 -0.289 0.000 0.806 40 A HN 0.543 nan 8.150 nan 0.000 0.448 41 A N -0.256 122.455 122.820 -0.182 0.000 1.855 41 A HA -0.110 4.209 4.320 -0.002 0.000 0.215 41 A C 1.989 179.510 177.584 -0.105 0.000 1.191 41 A CA 1.527 53.532 52.037 -0.054 0.000 0.613 41 A CB -0.382 18.654 19.000 0.059 0.000 0.829 41 A HN 0.436 nan 8.150 nan 0.000 0.442 42 E N -0.195 119.957 120.200 -0.080 0.000 2.107 42 E HA -0.083 4.265 4.350 -0.002 0.000 0.191 42 E C 2.074 178.662 176.600 -0.019 0.000 0.982 42 E CA 0.483 56.882 56.400 -0.002 0.000 0.809 42 E CB -0.320 29.410 29.700 0.048 0.000 0.756 42 E HN 0.501 nan 8.360 nan 0.000 0.459 43 I N 1.570 122.054 120.570 -0.143 0.000 2.087 43 I HA -0.303 3.866 4.170 -0.002 0.000 0.240 43 I C 2.487 178.426 176.117 -0.297 0.000 1.054 43 I CA 1.444 62.643 61.300 -0.169 0.000 1.311 43 I CB -1.335 36.550 38.000 -0.191 0.000 1.024 43 I HN -0.020 nan 8.210 nan 0.000 0.402 44 A N 0.737 123.218 122.820 -0.564 0.000 1.908 44 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 44 A C 2.637 179.854 177.584 -0.612 0.000 1.181 44 A CA 3.064 54.460 52.037 -1.069 0.000 0.627 44 A CB -0.975 17.440 19.000 -0.976 0.000 0.818 44 A HN 0.468 nan 8.150 nan 0.000 0.445 45 K N -0.878 119.342 120.400 -0.299 0.000 2.057 45 K HA -0.188 4.130 4.320 -0.002 0.000 0.207 45 K C 1.949 178.416 176.600 -0.222 0.000 1.049 45 K CA 1.733 57.889 56.287 -0.218 0.000 0.931 45 K CB -1.235 31.154 32.500 -0.184 0.000 0.714 45 K HN 0.804 nan 8.250 nan 0.000 0.440 46 H N -1.099 117.881 119.070 -0.150 0.000 2.462 46 H HA 0.006 4.561 4.556 -0.002 0.000 0.292 46 H C 2.020 177.307 175.328 -0.070 0.000 1.049 46 H CA 1.447 57.441 56.048 -0.090 0.000 1.334 46 H CB -0.037 29.683 29.762 -0.071 0.000 1.404 46 H HN 0.530 nan 8.280 nan 0.000 0.544 47 C N -0.199 119.100 119.300 -0.002 0.000 2.673 47 C HA 0.230 4.688 4.460 -0.002 0.000 0.264 47 C C 1.494 176.522 174.990 0.062 0.000 1.304 47 C CA 0.610 59.669 59.018 0.068 0.000 1.727 47 C CB -0.505 27.357 27.740 0.205 0.000 1.932 47 C HN 0.785 nan 8.230 nan 0.000 0.563 48 G N 1.869 110.620 108.800 -0.081 0.000 2.353 48 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.294 48 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.294 48 G C -0.405 174.545 174.900 0.084 0.000 1.077 48 G CA 0.486 45.567 45.100 -0.032 0.000 1.098 48 G HN 0.764 nan 8.290 nan 0.000 0.511 49 F N -2.277 117.700 119.950 0.046 0.000 2.613 49 F HA 0.961 5.487 4.527 -0.002 0.000 0.314 49 F C -0.160 175.722 175.800 0.136 0.000 1.075 49 F CA -1.609 56.432 58.000 0.067 0.000 0.945 49 F CB 0.732 39.763 39.000 0.051 0.000 1.310 49 F HN 0.430 nan 8.300 nan 0.000 0.467 50 K N 0.973 121.626 120.400 0.422 0.000 2.118 50 K HA 0.738 5.057 4.320 -0.002 0.000 0.267 50 K C -1.657 175.260 176.600 0.528 0.000 0.991 50 K CA -0.018 56.466 56.287 0.329 0.000 0.916 50 K CB 0.670 33.252 32.500 0.138 0.000 1.041 50 K HN 1.094 nan 8.250 nan 0.000 0.455 51 Y N -1.895 118.540 120.300 0.225 0.000 2.625 51 Y HA 0.706 5.255 4.550 -0.002 0.000 0.338 51 Y C -0.543 175.424 175.900 0.112 0.000 1.123 51 Y CA -1.746 56.480 58.100 0.211 0.000 1.046 51 Y CB 1.779 40.442 38.460 0.339 0.000 1.299 51 Y HN 0.610 nan 8.280 nan 0.000 0.464 52 K N 2.621 123.108 120.400 0.146 0.000 2.545 52 K HA 0.559 4.878 4.320 -0.002 0.000 0.252 52 K C -1.882 174.807 176.600 0.148 0.000 0.948 52 K CA -0.536 55.780 56.287 0.049 0.000 0.827 52 K CB 1.179 33.698 32.500 0.031 0.000 1.128 52 K HN 0.886 nan 8.250 nan 0.000 0.429 53 L N 3.712 125.036 121.223 0.167 0.000 2.455 53 L HA 0.206 4.545 4.340 -0.002 0.000 0.272 53 L C 0.279 177.194 176.870 0.076 0.000 1.174 53 L CA 0.242 55.160 54.840 0.129 0.000 0.869 53 L CB 0.965 43.099 42.059 0.125 0.000 1.130 53 L HN 0.805 nan 8.230 nan 0.000 0.474 54 T N 2.110 116.661 114.554 -0.005 0.000 2.881 54 T HA 0.521 4.870 4.350 -0.002 0.000 0.290 54 T C -0.344 174.300 174.700 -0.093 0.000 1.000 54 T CA -0.917 61.175 62.100 -0.013 0.000 0.978 54 T CB 1.199 70.072 68.868 0.007 0.000 0.997 54 T HN 0.164 nan 8.240 nan 0.000 0.443 55 I N 3.742 124.253 120.570 -0.098 0.000 2.529 55 I HA 0.223 4.391 4.170 -0.002 0.000 0.284 55 I C 1.118 177.189 176.117 -0.076 0.000 1.082 55 I CA -0.770 60.455 61.300 -0.124 0.000 1.406 55 I CB 1.103 39.044 38.000 -0.099 0.000 1.405 55 I HN 0.619 nan 8.210 nan 0.000 0.548 56 V N 6.883 126.739 119.914 -0.096 0.000 2.740 56 V HA 0.262 4.381 4.120 -0.002 0.000 0.303 56 V C 1.432 177.499 176.094 -0.046 0.000 1.054 56 V CA 0.617 62.874 62.300 -0.071 0.000 1.106 56 V CB 1.246 33.009 31.823 -0.100 0.000 0.957 56 V HN 1.013 nan 8.190 nan 0.000 0.486 57 G N 4.591 113.379 108.800 -0.020 0.000 2.604 57 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.216 57 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.216 57 G C 0.841 175.740 174.900 -0.003 0.000 1.265 57 G CA 1.054 46.150 45.100 -0.006 0.000 0.804 57 G HN 1.017 nan 8.290 nan 0.000 0.579 58 D N -0.376 120.028 120.400 0.007 0.000 2.392 58 D HA 0.235 4.874 4.640 -0.002 0.000 0.228 58 D C 1.757 178.063 176.300 0.009 0.000 1.003 58 D CA 0.940 54.950 54.000 0.016 0.000 0.917 58 D CB -0.653 40.167 40.800 0.034 0.000 0.890 58 D HN 0.666 nan 8.370 nan 0.000 0.532 59 G N -0.076 108.712 108.800 -0.019 0.000 2.203 59 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.263 59 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.263 59 G C 0.079 174.953 174.900 -0.043 0.000 1.012 59 G CA 0.620 45.693 45.100 -0.045 0.000 0.749 59 G HN 0.521 nan 8.290 nan 0.000 0.512 60 K N -1.864 118.526 120.400 -0.018 0.000 2.210 60 K HA 0.647 4.966 4.320 -0.002 0.000 0.236 60 K C 0.657 177.244 176.600 -0.021 0.000 1.016 60 K CA -1.012 55.306 56.287 0.051 0.000 0.913 60 K CB 0.892 33.461 32.500 0.114 0.000 1.141 60 K HN -0.003 nan 8.250 nan 0.000 0.462 61 Y N 0.073 120.414 120.300 0.068 0.000 2.301 61 Y HA 0.168 4.716 4.550 -0.002 0.000 0.295 61 Y C 0.926 176.885 175.900 0.099 0.000 1.119 61 Y CA 0.753 58.892 58.100 0.065 0.000 1.162 61 Y CB 0.681 39.179 38.460 0.065 0.000 1.046 61 Y HN 0.806 nan 8.280 nan 0.000 0.538 62 G N -0.215 108.765 108.800 0.300 0.000 2.661 62 G HA2 0.426 4.385 3.960 -0.002 0.000 0.262 62 G HA3 0.426 4.385 3.960 -0.002 0.000 0.262 62 G C -1.380 173.747 174.900 0.378 0.000 1.310 62 G CA -0.621 44.665 45.100 0.310 0.000 1.160 62 G HN 0.402 nan 8.290 nan 0.000 0.598 63 A N 2.075 125.067 122.820 0.287 0.000 2.384 63 A HA 0.978 5.296 4.320 -0.002 0.000 0.312 63 A C 0.250 177.754 177.584 -0.133 0.000 1.113 63 A CA -0.780 51.342 52.037 0.141 0.000 0.779 63 A CB 1.476 20.500 19.000 0.039 0.000 1.307 63 A HN 1.595 nan 8.150 nan 0.000 0.436 64 R N 1.130 121.208 120.500 -0.703 0.000 2.234 64 R HA 0.282 4.621 4.340 -0.002 0.000 0.324 64 R C -0.767 175.287 176.300 -0.411 0.000 1.054 64 R CA -0.188 55.333 56.100 -0.966 0.000 0.912 64 R CB 0.516 29.925 30.300 -1.485 0.000 1.030 64 R HN 0.650 nan 8.270 nan 0.000 0.455 65 D N 4.337 124.581 120.400 -0.259 0.000 2.346 65 D HA 0.063 4.701 4.640 -0.002 0.000 0.260 65 D C 0.905 177.124 176.300 -0.135 0.000 1.252 65 D CA 0.501 54.418 54.000 -0.138 0.000 0.895 65 D CB 1.228 41.984 40.800 -0.073 0.000 1.097 65 D HN 0.657 nan 8.370 nan 0.000 0.489 66 A N 5.095 127.849 122.820 -0.109 0.000 1.896 66 A HA -0.309 4.009 4.320 -0.002 0.000 0.220 66 A C 1.682 179.229 177.584 -0.062 0.000 1.206 66 A CA 2.107 54.094 52.037 -0.083 0.000 0.647 66 A CB -0.530 18.440 19.000 -0.049 0.000 0.828 66 A HN 0.698 nan 8.150 nan 0.000 0.455 67 D N -0.488 119.885 120.400 -0.045 0.000 2.212 67 D HA -0.194 4.445 4.640 -0.002 0.000 0.197 67 D C 2.183 178.462 176.300 -0.035 0.000 1.004 67 D CA 2.718 56.699 54.000 -0.031 0.000 0.864 67 D CB -1.266 39.520 40.800 -0.023 0.000 1.027 67 D HN 0.623 nan 8.370 nan 0.000 0.455 68 T N -2.689 111.842 114.554 -0.039 0.000 3.043 68 T HA -0.012 4.337 4.350 -0.002 0.000 0.263 68 T C 0.812 175.488 174.700 -0.039 0.000 1.094 68 T CA 0.670 62.750 62.100 -0.033 0.000 1.127 68 T CB 0.116 68.966 68.868 -0.030 0.000 0.905 68 T HN 0.020 nan 8.240 nan 0.000 0.490 69 K N 0.305 120.662 120.400 -0.073 0.000 3.338 69 K HA -0.085 4.234 4.320 -0.002 0.000 0.292 69 K C -0.628 175.919 176.600 -0.088 0.000 1.268 69 K CA 0.241 56.464 56.287 -0.107 0.000 0.853 69 K CB -2.079 30.388 32.500 -0.055 0.000 1.342 69 K HN 0.430 nan 8.250 nan 0.000 0.501 70 I N 0.240 120.776 120.570 -0.056 0.000 2.428 70 I HA 0.228 4.396 4.170 -0.002 0.000 0.296 70 I C 0.769 176.929 176.117 0.072 0.000 0.985 70 I CA -0.912 60.435 61.300 0.080 0.000 1.260 70 I CB 0.405 38.432 38.000 0.046 0.000 1.389 70 I HN 0.028 nan 8.210 nan 0.000 0.484 71 W N 6.227 127.711 121.300 0.308 0.000 2.335 71 W HA 0.241 4.901 4.660 -0.001 0.000 0.306 71 W C 0.784 177.422 176.519 0.199 0.000 1.216 71 W CA -0.306 57.145 57.345 0.177 0.000 1.237 71 W CB 0.445 29.908 29.460 0.005 0.000 1.243 71 W HN 0.522 nan 8.180 nan 0.000 0.493 72 N N 2.425 121.327 118.700 0.336 0.000 2.476 72 N HA 0.732 5.471 4.740 -0.002 0.000 0.287 72 N C 0.666 176.312 175.510 0.227 0.000 1.262 72 N CA 0.220 53.413 53.050 0.238 0.000 0.980 72 N CB -0.069 38.506 38.487 0.147 0.000 1.163 72 N HN 0.662 nan 8.380 nan 0.000 0.592 73 G N -0.991 107.895 108.800 0.144 0.000 2.697 73 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.240 73 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.240 73 G C 0.723 175.656 174.900 0.055 0.000 1.346 73 G CA 0.411 45.566 45.100 0.092 0.000 0.887 73 G HN 0.662 nan 8.290 nan 0.000 0.569 74 M N -0.729 118.871 119.600 0.000 0.000 2.106 74 M HA -0.166 4.312 4.480 -0.002 0.000 0.259 74 M C 2.847 179.117 176.300 -0.049 0.000 1.068 74 M CA 2.320 57.597 55.300 -0.037 0.000 1.100 74 M CB -0.651 31.907 32.600 -0.069 0.000 1.351 74 M HN 0.432 nan 8.290 nan 0.000 0.404 75 V N 0.241 120.138 119.914 -0.029 0.000 2.324 75 V HA -0.262 3.856 4.120 -0.002 0.000 0.250 75 V C 2.532 178.484 176.094 -0.236 0.000 1.060 75 V CA 2.274 64.470 62.300 -0.173 0.000 1.042 75 V CB -1.675 30.030 31.823 -0.196 0.000 0.650 75 V HN 0.663 nan 8.190 nan 0.000 0.450 76 G N -0.530 108.250 108.800 -0.033 0.000 2.433 76 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.216 76 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.216 76 G C 1.403 176.290 174.900 -0.023 0.000 1.186 76 G CA 0.742 45.853 45.100 0.018 0.000 0.779 76 G HN 0.523 nan 8.290 nan 0.000 0.543 77 E N 0.469 120.678 120.200 0.015 0.000 2.147 77 E HA -0.148 4.201 4.350 -0.002 0.000 0.199 77 E C 2.598 179.161 176.600 -0.063 0.000 1.005 77 E CA 0.821 57.223 56.400 0.004 0.000 0.810 77 E CB -0.282 29.408 29.700 -0.017 0.000 0.736 77 E HN 0.464 nan 8.360 nan 0.000 0.460 78 L N 0.177 121.313 121.223 -0.144 0.000 2.044 78 L HA -0.115 4.224 4.340 -0.002 0.000 0.205 78 L C 2.631 179.351 176.870 -0.250 0.000 1.075 78 L CA 0.627 55.349 54.840 -0.196 0.000 0.747 78 L CB -0.525 41.383 42.059 -0.251 0.000 0.903 78 L HN -0.029 nan 8.230 nan 0.000 0.435 79 V N -0.932 118.742 119.914 -0.400 0.000 2.490 79 V HA -0.272 3.847 4.120 -0.002 0.000 0.250 79 V C 1.567 177.372 176.094 -0.482 0.000 1.061 79 V CA 1.660 63.624 62.300 -0.560 0.000 1.064 79 V CB -0.493 30.800 31.823 -0.884 0.000 0.670 79 V HN 0.384 nan 8.190 nan 0.000 0.461 80 Y N -0.264 120.016 120.300 -0.033 0.000 2.524 80 Y HA 0.511 5.060 4.550 -0.002 0.000 0.266 80 Y C 1.708 177.595 175.900 -0.022 0.000 1.180 80 Y CA -0.121 57.973 58.100 -0.009 0.000 1.244 80 Y CB 0.026 38.497 38.460 0.019 0.000 1.125 80 Y HN 0.236 nan 8.280 nan 0.000 0.524 81 G N 0.259 109.080 108.800 0.036 0.000 2.136 81 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.242 81 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.242 81 G C 1.219 176.125 174.900 0.010 0.000 0.989 81 G CA 0.289 45.394 45.100 0.008 0.000 0.682 81 G HN 0.269 nan 8.290 nan 0.000 0.522 82 K N -0.186 120.229 120.400 0.024 0.000 2.459 82 K HA 0.534 4.853 4.320 -0.002 0.000 0.193 82 K C 1.006 177.600 176.600 -0.011 0.000 1.030 82 K CA 1.113 57.409 56.287 0.016 0.000 1.026 82 K CB 0.477 33.000 32.500 0.038 0.000 0.809 82 K HN 1.239 nan 8.250 nan 0.000 0.504 83 A N 0.290 123.089 122.820 -0.035 0.000 2.610 83 A HA 0.398 4.717 4.320 -0.002 0.000 0.291 83 A C -0.764 176.771 177.584 -0.082 0.000 1.086 83 A CA -0.626 51.379 52.037 -0.053 0.000 0.677 83 A CB 1.008 19.976 19.000 -0.054 0.000 1.278 83 A HN -0.086 nan 8.150 nan 0.000 0.414 84 D N -0.235 120.109 120.400 -0.093 0.000 2.392 84 D HA 0.288 4.927 4.640 -0.002 0.000 0.206 84 D C -0.034 176.180 176.300 -0.143 0.000 1.046 84 D CA 1.108 55.033 54.000 -0.125 0.000 0.865 84 D CB 0.900 41.609 40.800 -0.151 0.000 0.969 84 D HN 0.480 nan 8.370 nan 0.000 0.509 85 I N -0.220 120.277 120.570 -0.123 0.000 2.763 85 I HA 0.375 4.544 4.170 -0.002 0.000 0.292 85 I C -2.135 173.926 176.117 -0.094 0.000 1.610 85 I CA -0.689 60.540 61.300 -0.119 0.000 1.002 85 I CB 1.854 39.781 38.000 -0.121 0.000 1.416 85 I HN -0.202 nan 8.210 nan 0.000 0.479 86 A N 7.820 130.586 122.820 -0.091 0.000 2.273 86 A HA 0.788 5.107 4.320 -0.002 0.000 0.315 86 A C -1.098 176.461 177.584 -0.042 0.000 1.256 86 A CA -0.363 51.633 52.037 -0.069 0.000 0.851 86 A CB 0.656 19.616 19.000 -0.066 0.000 1.172 86 A HN 0.547 nan 8.150 nan 0.000 0.508 87 I N 2.709 123.239 120.570 -0.066 0.000 2.405 87 I HA 0.605 4.773 4.170 -0.002 0.000 0.280 87 I C 0.307 176.371 176.117 -0.089 0.000 1.027 87 I CA 0.332 61.576 61.300 -0.093 0.000 1.161 87 I CB 1.257 39.169 38.000 -0.148 0.000 1.300 87 I HN 0.810 nan 8.210 nan 0.000 0.463 88 A N 7.382 130.181 122.820 -0.034 0.000 2.566 88 A HA 0.641 4.960 4.320 -0.002 0.000 0.290 88 A C -2.762 174.730 177.584 -0.153 0.000 1.071 88 A CA -0.987 50.993 52.037 -0.095 0.000 0.658 88 A CB 1.095 20.029 19.000 -0.109 0.000 1.285 88 A HN 0.325 nan 8.150 nan 0.000 0.427 89 P HA 0.198 nan 4.420 nan 0.000 0.235 89 P C -0.752 176.232 177.300 -0.526 0.000 1.670 89 P CA 0.358 62.757 63.100 -1.169 0.000 1.017 89 P CB -0.517 30.411 31.700 -1.286 0.000 1.945 90 L N 2.018 123.180 121.223 -0.102 0.000 2.262 90 L HA 0.334 4.673 4.340 -0.002 0.000 0.288 90 L C 0.047 177.061 176.870 0.240 0.000 1.035 90 L CA -0.078 54.886 54.840 0.206 0.000 0.820 90 L CB 0.922 43.164 42.059 0.304 0.000 1.204 90 L HN -0.093 nan 8.230 nan 0.000 0.424 91 T N 6.145 120.796 114.554 0.161 0.000 2.870 91 T HA 0.356 4.705 4.350 -0.002 0.000 0.300 91 T C 0.616 175.113 174.700 -0.338 0.000 0.989 91 T CA -0.038 62.031 62.100 -0.052 0.000 1.139 91 T CB 0.148 68.958 68.868 -0.097 0.000 0.920 91 T HN 0.395 nan 8.240 nan 0.000 0.537 92 I N 4.264 124.453 120.570 -0.635 0.000 2.517 92 I HA 0.250 4.419 4.170 -0.002 0.000 0.285 92 I C 1.046 176.917 176.117 -0.410 0.000 1.106 92 I CA 0.028 60.753 61.300 -0.959 0.000 1.402 92 I CB 0.139 37.668 38.000 -0.785 0.000 1.399 92 I HN 0.719 nan 8.210 nan 0.000 0.535 93 T N 2.960 117.382 114.554 -0.220 0.000 2.868 93 T HA 0.280 4.628 4.350 -0.002 0.000 0.306 93 T C 0.378 175.097 174.700 0.032 0.000 1.224 93 T CA -0.882 61.181 62.100 -0.061 0.000 1.012 93 T CB 1.664 70.528 68.868 -0.008 0.000 1.221 93 T HN 0.359 nan 8.240 nan 0.000 0.499 94 L N 2.956 124.196 121.223 0.028 0.000 2.013 94 L HA -0.047 4.291 4.340 -0.002 0.000 0.212 94 L C 2.730 179.654 176.870 0.089 0.000 1.073 94 L CA 2.787 57.656 54.840 0.049 0.000 0.753 94 L CB -1.018 41.058 42.059 0.029 0.000 0.890 94 L HN 0.809 nan 8.230 nan 0.000 0.432 95 V N -2.152 117.831 119.914 0.115 0.000 2.332 95 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 95 V C 2.587 178.817 176.094 0.227 0.000 1.055 95 V CA 2.057 64.472 62.300 0.191 0.000 1.038 95 V CB -1.175 30.786 31.823 0.230 0.000 0.651 95 V HN 0.466 nan 8.190 nan 0.000 0.450 96 R N 0.624 121.242 120.500 0.196 0.000 2.075 96 R HA -0.122 4.217 4.340 -0.002 0.000 0.232 96 R C 2.410 178.749 176.300 0.065 0.000 1.126 96 R CA 1.630 57.781 56.100 0.085 0.000 0.963 96 R CB -0.421 30.023 30.300 0.240 0.000 0.858 96 R HN 0.668 nan 8.270 nan 0.000 0.435 97 E N 1.269 121.581 120.200 0.187 0.000 2.401 97 E HA -0.171 4.178 4.350 -0.002 0.000 0.199 97 E C 1.136 177.756 176.600 0.034 0.000 1.023 97 E CA 1.103 57.594 56.400 0.151 0.000 0.859 97 E CB 0.115 29.926 29.700 0.185 0.000 0.780 97 E HN 0.348 nan 8.360 nan 0.000 0.523 98 E N -0.845 119.374 120.200 0.032 0.000 2.216 98 E HA -0.079 4.270 4.350 -0.002 0.000 0.192 98 E C 1.686 178.268 176.600 -0.030 0.000 0.988 98 E CA 1.156 57.569 56.400 0.022 0.000 0.834 98 E CB 0.437 30.180 29.700 0.072 0.000 0.772 98 E HN 0.383 nan 8.360 nan 0.000 0.479 99 V N -1.286 118.556 119.914 -0.121 0.000 3.570 99 V HA 0.276 4.394 4.120 -0.002 0.000 0.257 99 V C 0.838 176.749 176.094 -0.305 0.000 1.272 99 V CA -0.276 61.889 62.300 -0.224 0.000 1.079 99 V CB -0.246 31.331 31.823 -0.410 0.000 0.829 99 V HN 0.125 nan 8.190 nan 0.000 0.454 100 I N -2.537 117.836 120.570 -0.328 0.000 3.145 100 I HA 0.731 4.900 4.170 -0.002 0.000 0.313 100 I C -1.619 174.298 176.117 -0.333 0.000 1.122 100 I CA -0.761 60.317 61.300 -0.370 0.000 0.987 100 I CB 2.439 40.133 38.000 -0.511 0.000 1.236 100 I HN -0.194 nan 8.210 nan 0.000 0.453 101 D N 2.463 122.662 120.400 -0.334 0.000 2.198 101 D HA 0.465 5.104 4.640 -0.002 0.000 0.245 101 D C -1.255 174.840 176.300 -0.342 0.000 1.079 101 D CA 0.312 54.173 54.000 -0.232 0.000 0.854 101 D CB 1.619 42.336 40.800 -0.139 0.000 1.148 101 D HN 0.273 nan 8.370 nan 0.000 0.456 102 F N 0.944 120.875 119.950 -0.032 0.000 2.443 102 F HA 0.198 4.724 4.527 -0.002 0.000 0.335 102 F C 1.289 177.094 175.800 0.009 0.000 1.104 102 F CA -0.810 57.186 58.000 -0.007 0.000 1.013 102 F CB 1.272 40.270 39.000 -0.005 0.000 1.136 102 F HN 0.133 nan 8.300 nan 0.000 0.470 103 S N 3.066 118.920 115.700 0.256 0.000 2.587 103 S HA 0.248 4.717 4.470 -0.002 0.000 0.260 103 S C 0.167 174.870 174.600 0.172 0.000 1.353 103 S CA -0.988 57.319 58.200 0.178 0.000 0.995 103 S CB 0.464 63.770 63.200 0.178 0.000 0.912 103 S HN 0.407 nan 8.310 nan 0.000 0.568 104 K N 1.200 121.669 120.400 0.114 0.000 2.286 104 K HA 0.267 4.586 4.320 -0.002 0.000 0.256 104 K C -2.473 174.184 176.600 0.095 0.000 0.999 104 K CA -1.613 54.719 56.287 0.075 0.000 0.908 104 K CB -0.748 31.782 32.500 0.049 0.000 0.981 104 K HN 0.473 nan 8.250 nan 0.000 0.500 105 P HA 0.011 nan 4.420 nan 0.000 0.268 105 P C 0.119 177.440 177.300 0.035 0.000 1.205 105 P CA 0.100 63.160 63.100 -0.066 0.000 0.771 105 P CB 0.124 31.726 31.700 -0.163 0.000 0.858 106 F N 0.417 120.413 119.950 0.076 0.000 2.720 106 F HA 0.510 5.036 4.527 -0.002 0.000 0.301 106 F C 0.446 176.320 175.800 0.124 0.000 1.103 106 F CA -0.208 57.853 58.000 0.102 0.000 1.291 106 F CB 0.214 39.298 39.000 0.140 0.000 1.086 106 F HN 0.097 nan 8.300 nan 0.000 0.592 107 M N 0.862 120.214 119.600 -0.414 0.000 2.421 107 M HA 0.469 4.948 4.480 -0.002 0.000 0.287 107 M C -1.105 174.975 176.300 -0.366 0.000 1.183 107 M CA -0.652 54.494 55.300 -0.257 0.000 0.916 107 M CB 2.118 34.632 32.600 -0.143 0.000 1.701 107 M HN -0.019 nan 8.290 nan 0.000 0.470 108 S N 4.692 120.224 115.700 -0.280 0.000 2.654 108 S HA 0.930 5.399 4.470 -0.002 0.000 0.283 108 S C -1.048 173.333 174.600 -0.365 0.000 1.180 108 S CA -0.629 57.381 58.200 -0.317 0.000 1.021 108 S CB 0.979 64.052 63.200 -0.211 0.000 1.018 108 S HN 0.768 nan 8.310 nan 0.000 0.532 109 L N 0.177 121.164 121.223 -0.393 0.000 3.079 109 L HA 0.915 5.254 4.340 -0.002 0.000 0.278 109 L C -0.650 176.021 176.870 -0.331 0.000 1.026 109 L CA -0.602 54.021 54.840 -0.363 0.000 0.963 109 L CB 0.800 42.563 42.059 -0.493 0.000 1.526 109 L HN 0.901 nan 8.230 nan 0.000 0.397 110 G N 0.210 108.844 108.800 -0.276 0.000 2.677 110 G HA2 0.594 4.553 3.960 -0.002 0.000 0.291 110 G HA3 0.594 4.553 3.960 -0.002 0.000 0.291 110 G C -1.186 173.544 174.900 -0.283 0.000 1.435 110 G CA -0.873 44.050 45.100 -0.295 0.000 0.826 110 G HN 0.675 nan 8.290 nan 0.000 0.491 111 I N 2.233 122.578 120.570 -0.376 0.000 2.581 111 I HA 0.227 4.396 4.170 -0.002 0.000 0.285 111 I C 0.923 176.907 176.117 -0.222 0.000 1.129 111 I CA 0.215 61.309 61.300 -0.343 0.000 1.397 111 I CB 0.504 38.174 38.000 -0.550 0.000 1.399 111 I HN 0.524 nan 8.210 nan 0.000 0.537 112 S N 7.086 122.698 115.700 -0.147 0.000 2.715 112 S HA 0.722 5.190 4.470 -0.002 0.000 0.307 112 S C -0.584 173.974 174.600 -0.071 0.000 1.119 112 S CA -0.965 57.181 58.200 -0.089 0.000 0.937 112 S CB 2.125 65.289 63.200 -0.059 0.000 1.150 112 S HN 0.412 nan 8.310 nan 0.000 0.521 113 I N 1.353 121.897 120.570 -0.043 0.000 2.412 113 I HA 0.411 4.580 4.170 -0.002 0.000 0.296 113 I C -0.252 175.860 176.117 -0.009 0.000 0.987 113 I CA -0.577 60.701 61.300 -0.037 0.000 1.180 113 I CB 1.754 39.731 38.000 -0.038 0.000 1.340 113 I HN 0.621 nan 8.210 nan 0.000 0.455 114 M N 7.900 127.508 119.600 0.012 0.000 2.383 114 M HA 0.658 5.136 4.480 -0.002 0.000 0.325 114 M C -1.302 175.040 176.300 0.070 0.000 1.092 114 M CA -0.528 54.812 55.300 0.068 0.000 0.961 114 M CB 1.888 34.572 32.600 0.140 0.000 1.672 114 M HN 0.608 nan 8.290 nan 0.000 0.438 115 I N 0.163 120.771 120.570 0.064 0.000 3.074 115 I HA 0.572 4.741 4.170 -0.002 0.000 0.310 115 I C -1.100 175.059 176.117 0.070 0.000 1.153 115 I CA -1.197 60.139 61.300 0.059 0.000 0.993 115 I CB 2.021 40.041 38.000 0.033 0.000 1.237 115 I HN 0.633 nan 8.210 nan 0.000 0.443 116 K N 2.292 122.735 120.400 0.072 0.000 2.326 116 K HA 0.221 4.540 4.320 -0.002 0.000 0.275 116 K C -0.375 176.254 176.600 0.047 0.000 1.018 116 K CA -0.324 56.001 56.287 0.064 0.000 0.962 116 K CB 0.674 33.214 32.500 0.066 0.000 0.953 116 K HN 0.530 nan 8.250 nan 0.000 0.475 117 K N 1.295 121.720 120.400 0.041 0.000 2.472 117 K HA -0.024 4.295 4.320 -0.002 0.000 0.280 117 K C 0.635 177.252 176.600 0.029 0.000 1.028 117 K CA 1.052 57.358 56.287 0.033 0.000 1.045 117 K CB 0.422 32.940 32.500 0.029 0.000 0.902 117 K HN 0.934 nan 8.250 nan 0.000 0.478 118 G N 2.245 111.060 108.800 0.025 0.000 2.148 118 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.203 118 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.203 118 G C 0.094 175.007 174.900 0.022 0.000 0.993 118 G CA -0.332 44.781 45.100 0.022 0.000 0.661 118 G HN 0.562 nan 8.290 nan 0.000 0.518 119 T N 1.915 116.484 114.554 0.024 0.000 2.869 119 T HA 0.472 4.821 4.350 -0.002 0.000 0.295 119 T C -1.484 173.225 174.700 0.015 0.000 0.987 119 T CA -0.573 61.541 62.100 0.023 0.000 1.109 119 T CB 1.637 70.522 68.868 0.028 0.000 0.932 119 T HN -0.010 nan 8.240 nan 0.000 0.518 120 P HA 0.212 nan 4.420 nan 0.000 0.271 120 P C -0.633 176.667 177.300 0.001 0.000 1.535 120 P CA 0.192 63.296 63.100 0.007 0.000 0.820 120 P CB -0.129 31.576 31.700 0.008 0.000 1.606 121 I N -0.150 120.419 120.570 -0.002 0.000 2.509 121 I HA 0.312 4.480 4.170 -0.002 0.000 0.293 121 I C 1.214 177.325 176.117 -0.011 0.000 1.020 121 I CA -0.669 60.624 61.300 -0.013 0.000 1.088 121 I CB 1.731 39.717 38.000 -0.023 0.000 1.267 121 I HN -0.045 nan 8.210 nan 0.000 0.430 122 E N 3.505 123.696 120.200 -0.014 0.000 2.474 122 E HA 0.303 4.652 4.350 -0.002 0.000 0.215 122 E C 0.562 177.156 176.600 -0.010 0.000 0.867 122 E CA 0.672 57.066 56.400 -0.009 0.000 1.135 122 E CB 0.714 30.410 29.700 -0.006 0.000 1.147 122 E HN 0.726 nan 8.360 nan 0.000 0.534 123 S N -2.889 112.801 115.700 -0.017 0.000 2.752 123 S HA 0.729 5.198 4.470 -0.002 0.000 0.284 123 S C 1.382 175.970 174.600 -0.021 0.000 1.189 123 S CA 0.100 58.295 58.200 -0.008 0.000 0.835 123 S CB 1.025 64.226 63.200 0.002 0.000 1.192 123 S HN 0.847 nan 8.310 nan 0.000 0.506 124 A N 0.350 123.183 122.820 0.021 0.000 1.898 124 A HA 0.291 4.610 4.320 -0.002 0.000 0.214 124 A C 2.260 179.848 177.584 0.005 0.000 1.183 124 A CA 1.786 53.843 52.037 0.033 0.000 0.622 124 A CB -1.950 17.187 19.000 0.228 0.000 0.824 124 A HN 1.328 nan 8.150 nan 0.000 0.444 125 E N 0.427 120.637 120.200 0.017 0.000 2.130 125 E HA -0.312 4.037 4.350 -0.002 0.000 0.196 125 E C 1.556 178.141 176.600 -0.025 0.000 0.998 125 E CA 1.865 58.260 56.400 -0.008 0.000 0.806 125 E CB -0.993 28.698 29.700 -0.015 0.000 0.738 125 E HN 0.640 nan 8.360 nan 0.000 0.459 126 D N -0.325 120.054 120.400 -0.034 0.000 2.144 126 D HA -0.015 4.623 4.640 -0.002 0.000 0.200 126 D C 1.975 178.237 176.300 -0.063 0.000 0.978 126 D CA 0.683 54.659 54.000 -0.040 0.000 0.833 126 D CB -0.080 40.699 40.800 -0.035 0.000 0.961 126 D HN 0.450 nan 8.370 nan 0.000 0.470 127 L N 0.480 121.626 121.223 -0.127 0.000 2.072 127 L HA -0.120 4.219 4.340 -0.002 0.000 0.205 127 L C 2.456 179.263 176.870 -0.104 0.000 1.079 127 L CA 1.080 55.792 54.840 -0.212 0.000 0.752 127 L CB -0.389 41.299 42.059 -0.620 0.000 0.906 127 L HN 0.065 nan 8.230 nan 0.000 0.436 128 S N -0.239 115.413 115.700 -0.079 0.000 2.382 128 S HA -0.208 4.260 4.470 -0.002 0.000 0.228 128 S C 1.544 176.151 174.600 0.012 0.000 1.027 128 S CA 0.929 59.138 58.200 0.015 0.000 0.991 128 S CB -0.440 62.781 63.200 0.035 0.000 0.823 128 S HN 0.358 nan 8.310 nan 0.000 0.469 129 K N 1.984 122.381 120.400 -0.006 0.000 2.790 129 K HA 0.145 4.464 4.320 -0.002 0.000 0.229 129 K C 0.097 176.693 176.600 -0.006 0.000 1.040 129 K CA -0.071 56.214 56.287 -0.003 0.000 1.211 129 K CB -0.195 32.301 32.500 -0.007 0.000 1.002 129 K HN 0.718 nan 8.250 nan 0.000 0.479 130 Q N -3.431 116.361 119.800 -0.012 0.000 2.738 130 Q HA 0.416 4.754 4.340 -0.002 0.000 0.301 130 Q C 0.086 176.061 176.000 -0.042 0.000 0.901 130 Q CA -0.550 55.243 55.803 -0.016 0.000 0.756 130 Q CB 0.724 29.456 28.738 -0.009 0.000 1.463 130 Q HN -0.019 nan 8.270 nan 0.000 0.432 131 T N -1.626 112.912 114.554 -0.027 0.000 3.029 131 T HA 0.419 4.768 4.350 -0.002 0.000 0.256 131 T C 1.449 176.149 174.700 -0.001 0.000 0.914 131 T CA 0.921 63.004 62.100 -0.028 0.000 0.880 131 T CB -0.373 68.500 68.868 0.009 0.000 1.246 131 T HN 0.709 nan 8.240 nan 0.000 0.523 132 E N 1.061 121.266 120.200 0.008 0.000 2.118 132 E HA 0.176 4.525 4.350 -0.002 0.000 0.195 132 E C 0.903 177.524 176.600 0.035 0.000 0.992 132 E CA 0.959 57.372 56.400 0.022 0.000 0.804 132 E CB -0.597 29.114 29.700 0.019 0.000 0.741 132 E HN 0.792 nan 8.360 nan 0.000 0.458 133 I N 0.652 121.240 120.570 0.031 0.000 2.328 133 I HA 0.544 4.713 4.170 -0.002 0.000 0.287 133 I C 0.273 176.428 176.117 0.064 0.000 1.012 133 I CA -0.986 60.349 61.300 0.059 0.000 1.195 133 I CB 1.595 39.628 38.000 0.055 0.000 1.350 133 I HN 0.313 nan 8.210 nan 0.000 0.464 134 A N 7.174 130.059 122.820 0.108 0.000 2.340 134 A HA 0.642 4.961 4.320 -0.002 0.000 0.268 134 A C -0.926 176.701 177.584 0.072 0.000 1.100 134 A CA -0.024 52.084 52.037 0.119 0.000 0.803 134 A CB 0.334 19.491 19.000 0.261 0.000 1.043 134 A HN 0.713 nan 8.150 nan 0.000 0.488 135 Y N -1.069 119.251 120.300 0.033 0.000 2.479 135 Y HA 0.738 5.288 4.550 -0.001 0.000 0.338 135 Y C 0.063 175.978 175.900 0.025 0.000 1.055 135 Y CA -0.485 57.504 58.100 -0.186 0.000 1.023 135 Y CB 0.879 39.227 38.460 -0.187 0.000 1.287 135 Y HN 0.937 nan 8.280 nan 0.000 0.447 136 G N 0.435 109.329 108.800 0.157 0.000 2.921 136 G HA2 0.677 4.636 3.960 -0.002 0.000 0.291 136 G HA3 0.677 4.636 3.960 -0.002 0.000 0.291 136 G C -1.237 173.954 174.900 0.484 0.000 1.370 136 G CA -0.560 44.686 45.100 0.243 0.000 0.847 136 G HN 1.087 nan 8.290 nan 0.000 0.532 137 T N -2.448 112.499 114.554 0.655 0.000 2.887 137 T HA 0.622 4.971 4.350 -0.002 0.000 0.292 137 T C -0.398 174.735 174.700 0.722 0.000 1.087 137 T CA -0.598 61.897 62.100 0.657 0.000 1.009 137 T CB 1.564 70.750 68.868 0.530 0.000 1.203 137 T HN 0.926 nan 8.240 nan 0.000 0.518 138 L N 1.503 123.082 121.223 0.592 0.000 2.483 138 L HA 0.388 4.727 4.340 -0.002 0.000 0.275 138 L C 0.071 177.114 176.870 0.288 0.000 1.220 138 L CA 0.324 55.426 54.840 0.437 0.000 0.833 138 L CB 0.077 42.342 42.059 0.344 0.000 1.102 138 L HN 0.742 nan 8.230 nan 0.000 0.490 139 D N 1.793 122.325 120.400 0.220 0.000 2.256 139 D HA 0.268 4.907 4.640 -0.002 0.000 0.250 139 D C -0.006 176.359 176.300 0.109 0.000 1.093 139 D CA 0.545 54.604 54.000 0.098 0.000 0.882 139 D CB 1.204 42.059 40.800 0.091 0.000 1.185 139 D HN 0.695 nan 8.370 nan 0.000 0.437 140 S N 0.565 116.303 115.700 0.063 0.000 3.808 140 S HA -0.057 4.412 4.470 -0.002 0.000 0.312 140 S C 0.288 174.967 174.600 0.132 0.000 1.134 140 S CA 0.531 58.790 58.200 0.099 0.000 0.884 140 S CB -1.378 61.901 63.200 0.132 0.000 0.918 140 S HN 0.766 nan 8.310 nan 0.000 0.523 141 G N 0.036 108.884 108.800 0.081 0.000 3.105 141 G HA2 0.664 4.623 3.960 -0.002 0.000 0.277 141 G HA3 0.664 4.623 3.960 -0.002 0.000 0.277 141 G C 0.583 175.494 174.900 0.018 0.000 1.375 141 G CA 0.159 45.277 45.100 0.031 0.000 0.962 141 G HN 0.268 nan 8.290 nan 0.000 0.541 142 S N -0.626 115.056 115.700 -0.029 0.000 2.368 142 S HA -0.122 4.347 4.470 -0.002 0.000 0.225 142 S C 2.498 177.090 174.600 -0.013 0.000 1.030 142 S CA 2.067 60.249 58.200 -0.030 0.000 0.999 142 S CB -0.351 62.795 63.200 -0.090 0.000 0.844 142 S HN 0.607 nan 8.310 nan 0.000 0.459 143 T N 1.853 116.400 114.554 -0.011 0.000 2.746 143 T HA -0.085 4.264 4.350 -0.002 0.000 0.267 143 T C 1.825 176.669 174.700 0.240 0.000 1.039 143 T CA 1.326 63.459 62.100 0.054 0.000 1.142 143 T CB -0.181 68.727 68.868 0.067 0.000 0.866 143 T HN 0.393 nan 8.240 nan 0.000 0.444 144 K N 0.763 121.282 120.400 0.199 0.000 2.009 144 K HA -0.160 4.158 4.320 -0.002 0.000 0.210 144 K C 2.300 178.905 176.600 0.008 0.000 1.049 144 K CA 1.334 57.733 56.287 0.187 0.000 0.929 144 K CB 0.007 32.531 32.500 0.040 0.000 0.714 144 K HN 0.098 nan 8.250 nan 0.000 0.440 145 E N 0.315 120.490 120.200 -0.041 0.000 2.118 145 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 145 E C 1.753 178.251 176.600 -0.171 0.000 0.992 145 E CA 0.971 57.294 56.400 -0.128 0.000 0.804 145 E CB -0.461 29.205 29.700 -0.057 0.000 0.741 145 E HN 0.362 nan 8.360 nan 0.000 0.458 146 F N 0.556 120.355 119.950 -0.252 0.000 2.120 146 F HA -0.258 4.268 4.527 -0.002 0.000 0.300 146 F C 1.920 177.447 175.800 -0.456 0.000 1.095 146 F CA 1.376 59.145 58.000 -0.384 0.000 1.249 146 F CB -0.282 38.392 39.000 -0.542 0.000 0.995 146 F HN -0.074 nan 8.300 nan 0.000 0.480 147 F N 0.158 119.938 119.950 -0.283 0.000 2.149 147 F HA 0.039 4.565 4.527 -0.002 0.000 0.294 147 F C 2.659 177.979 175.800 -0.800 0.000 1.095 147 F CA 1.430 59.218 58.000 -0.353 0.000 1.276 147 F CB -1.016 38.021 39.000 0.062 0.000 1.023 147 F HN -0.193 nan 8.300 nan 0.000 0.480 148 R N 1.073 120.894 120.500 -1.132 0.000 2.249 148 R HA -0.156 4.183 4.340 -0.002 0.000 0.230 148 R C 1.804 177.703 176.300 -0.668 0.000 1.121 148 R CA 1.576 56.747 56.100 -1.548 0.000 0.997 148 R CB -0.099 29.557 30.300 -1.073 0.000 0.867 148 R HN 0.306 nan 8.270 nan 0.000 0.465 149 R N 0.020 120.234 120.500 -0.476 0.000 2.509 149 R HA 0.148 4.487 4.340 -0.002 0.000 0.297 149 R C 0.408 176.543 176.300 -0.274 0.000 0.951 149 R CA 0.358 56.282 56.100 -0.293 0.000 1.103 149 R CB 0.084 30.245 30.300 -0.231 0.000 1.283 149 R HN 0.177 nan 8.270 nan 0.000 0.534 150 S N 0.671 116.164 115.700 -0.345 0.000 2.601 150 S HA 0.364 4.833 4.470 -0.002 0.000 0.271 150 S C 0.127 174.663 174.600 -0.106 0.000 1.305 150 S CA -0.382 57.633 58.200 -0.309 0.000 1.022 150 S CB 0.848 63.787 63.200 -0.434 0.000 0.940 150 S HN 0.341 nan 8.310 nan 0.000 0.525 151 K N 2.570 122.929 120.400 -0.069 0.000 2.387 151 K HA 0.311 4.629 4.320 -0.002 0.000 0.203 151 K C -0.443 176.149 176.600 -0.012 0.000 1.030 151 K CA -0.136 56.138 56.287 -0.022 0.000 1.099 151 K CB -0.245 32.240 32.500 -0.026 0.000 0.863 151 K HN 0.440 nan 8.250 nan 0.000 0.529 152 I N 0.949 121.514 120.570 -0.009 0.000 2.519 152 I HA 0.044 4.213 4.170 -0.002 0.000 0.287 152 I C 1.684 177.739 176.117 -0.103 0.000 1.047 152 I CA -0.064 61.181 61.300 -0.092 0.000 1.381 152 I CB 1.181 39.041 38.000 -0.234 0.000 1.417 152 I HN 0.081 nan 8.210 nan 0.000 0.540 153 A N 5.463 128.208 122.820 -0.124 0.000 1.870 153 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 153 A C 2.146 179.688 177.584 -0.069 0.000 1.224 153 A CA 2.627 54.617 52.037 -0.078 0.000 0.650 153 A CB -1.158 17.791 19.000 -0.084 0.000 0.836 153 A HN 0.599 nan 8.150 nan 0.000 0.454 154 V N -1.176 118.618 119.914 -0.200 0.000 2.407 154 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 154 V C 2.290 178.470 176.094 0.142 0.000 1.055 154 V CA 1.969 64.201 62.300 -0.113 0.000 1.049 154 V CB -1.039 30.642 31.823 -0.237 0.000 0.662 154 V HN 0.531 nan 8.190 nan 0.000 0.455 155 F N 0.388 120.446 119.950 0.180 0.000 2.512 155 F HA 0.047 4.572 4.527 -0.002 0.000 0.296 155 F C 2.070 178.070 175.800 0.334 0.000 1.110 155 F CA 0.750 58.934 58.000 0.307 0.000 1.446 155 F CB -0.912 38.175 39.000 0.146 0.000 1.092 155 F HN 0.274 nan 8.300 nan 0.000 0.554 156 D N 0.447 121.063 120.400 0.360 0.000 2.103 156 D HA -0.087 4.552 4.640 -0.002 0.000 0.199 156 D C 2.427 178.937 176.300 0.350 0.000 0.978 156 D CA 1.894 56.092 54.000 0.328 0.000 0.829 156 D CB 0.094 41.009 40.800 0.193 0.000 0.981 156 D HN 0.119 nan 8.370 nan 0.000 0.464 157 K N 0.551 121.107 120.400 0.260 0.000 2.002 157 K HA -0.127 4.192 4.320 -0.002 0.000 0.209 157 K C 2.168 178.945 176.600 0.294 0.000 1.048 157 K CA 1.736 58.155 56.287 0.220 0.000 0.930 157 K CB -1.240 31.352 32.500 0.153 0.000 0.714 157 K HN 0.246 nan 8.250 nan 0.000 0.438 158 M N -1.160 118.654 119.600 0.358 0.000 2.108 158 M HA -0.198 4.281 4.480 -0.002 0.000 0.257 158 M C 2.356 178.919 176.300 0.437 0.000 1.071 158 M CA 2.287 57.840 55.300 0.423 0.000 1.093 158 M CB -0.373 32.451 32.600 0.372 0.000 1.345 158 M HN 0.723 nan 8.290 nan 0.000 0.403 159 W N 1.048 122.495 121.300 0.245 0.000 2.380 159 W HA -0.197 4.462 4.660 -0.001 0.000 0.317 159 W C 1.921 178.546 176.519 0.177 0.000 1.196 159 W CA 1.737 59.208 57.345 0.210 0.000 1.307 159 W CB -0.562 29.055 29.460 0.262 0.000 1.157 159 W HN 0.138 nan 8.180 nan 0.000 0.483 160 T N 0.758 115.336 114.554 0.040 0.000 2.680 160 T HA -0.370 3.979 4.350 -0.002 0.000 0.268 160 T C 1.303 175.903 174.700 -0.167 0.000 1.033 160 T CA 2.411 64.436 62.100 -0.125 0.000 1.152 160 T CB -0.969 67.934 68.868 0.057 0.000 0.859 160 T HN 0.459 nan 8.240 nan 0.000 0.452 161 Y N 1.067 121.276 120.300 -0.152 0.000 2.133 161 Y HA -0.084 4.465 4.550 -0.001 0.000 0.287 161 Y C 2.396 178.095 175.900 -0.335 0.000 1.134 161 Y CA 1.410 59.386 58.100 -0.208 0.000 1.133 161 Y CB -0.415 37.942 38.460 -0.172 0.000 0.987 161 Y HN 0.106 nan 8.280 nan 0.000 0.502 162 M N 0.684 120.027 119.600 -0.427 0.000 2.202 162 M HA -0.200 4.278 4.480 -0.002 0.000 0.262 162 M C 2.261 178.181 176.300 -0.633 0.000 1.063 162 M CA 2.141 57.078 55.300 -0.605 0.000 1.097 162 M CB -0.288 32.226 32.600 -0.142 0.000 1.382 162 M HN 0.409 nan 8.290 nan 0.000 0.413 163 R N -1.063 119.010 120.500 -0.713 0.000 2.240 163 R HA 0.065 4.403 4.340 -0.002 0.000 0.203 163 R C 0.763 176.845 176.300 -0.364 0.000 1.011 163 R CA 1.216 56.966 56.100 -0.583 0.000 1.007 163 R CB -0.077 29.596 30.300 -1.045 0.000 0.911 163 R HN 0.115 nan 8.270 nan 0.000 0.468 164 S N 0.063 115.513 115.700 -0.417 0.000 2.629 164 S HA 0.379 4.848 4.470 -0.002 0.000 0.236 164 S C 0.148 174.547 174.600 -0.334 0.000 1.010 164 S CA -0.233 57.788 58.200 -0.299 0.000 0.981 164 S CB 1.262 64.320 63.200 -0.237 0.000 0.919 164 S HN 0.470 nan 8.310 nan 0.000 0.514 165 A N 1.844 124.371 122.820 -0.489 0.000 2.293 165 A HA 0.722 5.040 4.320 -0.002 0.000 0.302 165 A C 0.038 177.428 177.584 -0.325 0.000 1.119 165 A CA -0.258 51.470 52.037 -0.515 0.000 0.823 165 A CB 0.656 19.117 19.000 -0.900 0.000 1.097 165 A HN 0.178 nan 8.150 nan 0.000 0.491 166 E N 0.832 120.891 120.200 -0.236 0.000 2.308 166 E HA 0.445 4.794 4.350 -0.002 0.000 0.275 166 E C -2.500 174.024 176.600 -0.126 0.000 0.890 166 E CA -1.227 55.078 56.400 -0.158 0.000 0.754 166 E CB 1.391 31.024 29.700 -0.112 0.000 1.207 166 E HN 0.621 nan 8.360 nan 0.000 0.426 167 P HA 0.062 nan 4.420 nan 0.000 0.271 167 P C -0.305 176.906 177.300 -0.148 0.000 1.244 167 P CA -0.403 62.634 63.100 -0.106 0.000 0.793 167 P CB 0.401 32.047 31.700 -0.089 0.000 0.984 168 S N 0.091 115.719 115.700 -0.120 0.000 2.575 168 S HA 0.008 4.477 4.470 -0.002 0.000 0.295 168 S C 1.063 175.535 174.600 -0.214 0.000 1.267 168 S CA -0.299 57.814 58.200 -0.146 0.000 1.074 168 S CB -0.218 62.985 63.200 0.006 0.000 0.829 168 S HN 0.310 nan 8.310 nan 0.000 0.497 169 V N 3.426 123.083 119.914 -0.428 0.000 3.573 169 V HA 0.342 4.461 4.120 -0.002 0.000 0.270 169 V C 0.253 176.236 176.094 -0.186 0.000 1.221 169 V CA -0.037 62.090 62.300 -0.289 0.000 1.163 169 V CB -1.396 30.222 31.823 -0.341 0.000 0.847 169 V HN 0.649 nan 8.190 nan 0.000 0.468 170 F N 1.819 121.831 119.950 0.103 0.000 2.384 170 F HA 0.661 5.186 4.527 -0.003 0.000 0.338 170 F C 0.384 176.238 175.800 0.091 0.000 1.103 170 F CA -1.103 56.984 58.000 0.145 0.000 1.157 170 F CB 1.273 40.353 39.000 0.134 0.000 1.167 170 F HN 0.016 nan 8.300 nan 0.000 0.529 171 V N 0.000 120.097 119.914 0.305 0.000 2.994 171 V HA 0.856 4.974 4.120 -0.002 0.000 0.318 171 V C 0.603 176.801 176.094 0.172 0.000 1.085 171 V CA -0.660 61.728 62.300 0.147 0.000 0.998 171 V CB 1.149 32.986 31.823 0.023 0.000 1.063 171 V HN 0.797 nan 8.190 nan 0.000 0.447 172 R N 0.379 120.948 120.500 0.116 0.000 2.173 172 R HA 0.422 4.760 4.340 -0.002 0.000 0.208 172 R C 1.141 177.526 176.300 0.143 0.000 1.035 172 R CA 1.267 57.440 56.100 0.121 0.000 1.004 172 R CB -0.898 29.453 30.300 0.084 0.000 0.917 172 R HN 1.292 nan 8.270 nan 0.000 0.462 173 T N -5.843 108.792 114.554 0.134 0.000 2.883 173 T HA 0.325 4.673 4.350 -0.002 0.000 0.301 173 T C 0.772 175.577 174.700 0.175 0.000 1.158 173 T CA 0.232 62.428 62.100 0.161 0.000 1.007 173 T CB 1.681 70.619 68.868 0.117 0.000 1.186 173 T HN -0.041 nan 8.240 nan 0.000 0.499 174 T N 1.288 115.985 114.554 0.239 0.000 2.720 174 T HA -0.061 4.288 4.350 -0.002 0.000 0.268 174 T C 2.350 177.164 174.700 0.190 0.000 1.037 174 T CA 1.982 64.260 62.100 0.297 0.000 1.144 174 T CB -0.852 68.203 68.868 0.312 0.000 0.864 174 T HN 0.854 nan 8.240 nan 0.000 0.444 175 A N 1.222 124.126 122.820 0.140 0.000 1.908 175 A HA -0.190 4.128 4.320 -0.002 0.000 0.218 175 A C 2.165 179.774 177.584 0.041 0.000 1.181 175 A CA 2.185 54.280 52.037 0.096 0.000 0.627 175 A CB -0.701 18.348 19.000 0.083 0.000 0.818 175 A HN 0.655 nan 8.150 nan 0.000 0.445 176 E N -0.672 119.540 120.200 0.020 0.000 2.077 176 E HA -0.121 4.227 4.350 -0.002 0.000 0.193 176 E C 1.973 178.502 176.600 -0.119 0.000 0.989 176 E CA 1.152 57.534 56.400 -0.031 0.000 0.800 176 E CB -0.435 29.258 29.700 -0.012 0.000 0.746 176 E HN 0.513 nan 8.360 nan 0.000 0.452 177 G N -0.030 108.633 108.800 -0.229 0.000 2.448 177 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.218 177 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.218 177 G C 1.568 176.263 174.900 -0.342 0.000 1.135 177 G CA 0.700 45.443 45.100 -0.595 0.000 0.784 177 G HN 0.212 nan 8.290 nan 0.000 0.543 178 V N 1.463 121.327 119.914 -0.084 0.000 2.323 178 V HA -0.053 4.065 4.120 -0.002 0.000 0.244 178 V C 3.283 179.408 176.094 0.053 0.000 1.041 178 V CA 1.827 64.176 62.300 0.081 0.000 1.025 178 V CB -0.825 31.078 31.823 0.134 0.000 0.656 178 V HN 0.416 nan 8.190 nan 0.000 0.451 179 A N 0.131 122.960 122.820 0.014 0.000 1.978 179 A HA -0.269 4.050 4.320 -0.002 0.000 0.220 179 A C 2.378 179.954 177.584 -0.013 0.000 1.170 179 A CA 2.153 54.194 52.037 0.006 0.000 0.636 179 A CB -0.576 18.422 19.000 -0.005 0.000 0.810 179 A HN 0.497 nan 8.150 nan 0.000 0.448 180 R N -0.401 120.062 120.500 -0.061 0.000 2.073 180 R HA -0.098 4.241 4.340 -0.002 0.000 0.234 180 R C 1.956 178.274 176.300 0.030 0.000 1.134 180 R CA 1.768 57.796 56.100 -0.120 0.000 0.952 180 R CB -0.514 29.559 30.300 -0.378 0.000 0.850 180 R HN 0.290 nan 8.270 nan 0.000 0.433 181 V N 1.229 121.253 119.914 0.182 0.000 2.231 181 V HA -0.346 3.773 4.120 -0.002 0.000 0.248 181 V C 2.418 178.593 176.094 0.136 0.000 1.054 181 V CA 2.410 64.859 62.300 0.248 0.000 1.015 181 V CB -0.641 31.319 31.823 0.228 0.000 0.638 181 V HN 0.425 nan 8.190 nan 0.000 0.444 182 R N 0.671 121.227 120.500 0.093 0.000 2.097 182 R HA -0.197 4.142 4.340 -0.002 0.000 0.236 182 R C 2.578 178.906 176.300 0.046 0.000 1.135 182 R CA 2.283 58.421 56.100 0.063 0.000 0.934 182 R CB -0.813 29.517 30.300 0.049 0.000 0.846 182 R HN 0.567 nan 8.270 nan 0.000 0.431 183 K N 0.685 121.102 120.400 0.028 0.000 2.211 183 K HA -0.072 4.247 4.320 -0.002 0.000 0.204 183 K C 1.915 178.525 176.600 0.016 0.000 1.047 183 K CA 2.002 58.296 56.287 0.011 0.000 0.935 183 K CB -0.587 31.906 32.500 -0.011 0.000 0.728 183 K HN 0.187 nan 8.250 nan 0.000 0.452 184 S N 0.036 115.757 115.700 0.035 0.000 2.631 184 S HA 0.162 4.631 4.470 -0.002 0.000 0.217 184 S C 0.004 174.643 174.600 0.064 0.000 0.958 184 S CA 0.170 58.399 58.200 0.048 0.000 0.920 184 S CB -0.081 63.167 63.200 0.081 0.000 0.776 184 S HN 0.626 nan 8.310 nan 0.000 0.517 185 K N 0.456 120.890 120.400 0.055 0.000 3.035 185 K HA -0.197 4.122 4.320 -0.002 0.000 0.262 185 K C 0.662 177.296 176.600 0.058 0.000 1.024 185 K CA 0.342 56.658 56.287 0.048 0.000 0.748 185 K CB -2.088 30.433 32.500 0.035 0.000 1.247 185 K HN 0.555 nan 8.250 nan 0.000 0.482 186 G N -0.149 108.697 108.800 0.076 0.000 2.147 186 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.244 186 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.244 186 G C 0.358 175.307 174.900 0.081 0.000 1.005 186 G CA 0.483 45.627 45.100 0.074 0.000 0.713 186 G HN 0.222 nan 8.290 nan 0.000 0.515 187 K N -1.014 119.452 120.400 0.110 0.000 2.438 187 K HA 0.275 4.594 4.320 -0.002 0.000 0.205 187 K C -0.475 176.244 176.600 0.198 0.000 1.033 187 K CA -0.335 56.022 56.287 0.116 0.000 1.089 187 K CB 0.882 33.436 32.500 0.091 0.000 0.857 187 K HN 0.520 nan 8.250 nan 0.000 0.522 188 Y N 0.740 121.077 120.300 0.061 0.000 2.331 188 Y HA 0.494 5.043 4.550 -0.002 0.000 0.326 188 Y C -1.202 174.770 175.900 0.121 0.000 1.020 188 Y CA -1.230 56.921 58.100 0.084 0.000 1.136 188 Y CB 1.238 39.730 38.460 0.053 0.000 1.157 188 Y HN 0.040 nan 8.280 nan 0.000 0.444 189 A N 4.831 127.438 122.820 -0.355 0.000 2.295 189 A HA 0.616 4.934 4.320 -0.002 0.000 0.318 189 A C -2.204 175.122 177.584 -0.430 0.000 1.134 189 A CA -0.459 51.432 52.037 -0.244 0.000 0.827 189 A CB 0.634 19.576 19.000 -0.096 0.000 1.136 189 A HN 0.690 nan 8.150 nan 0.000 0.493 190 Y N 1.664 121.818 120.300 -0.243 0.000 2.331 190 Y HA 0.529 5.078 4.550 -0.002 0.000 0.334 190 Y C -1.023 174.888 175.900 0.019 0.000 0.960 190 Y CA -1.472 56.572 58.100 -0.094 0.000 1.130 190 Y CB 1.233 39.748 38.460 0.091 0.000 1.164 190 Y HN 0.523 nan 8.280 nan 0.000 0.458 191 L N 8.530 129.699 121.223 -0.089 0.000 2.295 191 L HA 0.445 4.784 4.340 -0.002 0.000 0.288 191 L C -0.357 176.269 176.870 -0.407 0.000 1.079 191 L CA -0.319 54.438 54.840 -0.139 0.000 0.830 191 L CB -0.081 42.050 42.059 0.121 0.000 1.200 191 L HN 0.619 nan 8.230 nan 0.000 0.438 192 L N -0.278 120.673 121.223 -0.453 0.000 2.341 192 L HA 0.693 5.032 4.340 -0.002 0.000 0.254 192 L C -0.435 176.319 176.870 -0.193 0.000 1.040 192 L CA -1.096 53.495 54.840 -0.414 0.000 0.837 192 L CB 1.724 43.441 42.059 -0.569 0.000 1.425 192 L HN 0.276 nan 8.230 nan 0.000 0.414 193 E N 0.338 120.467 120.200 -0.118 0.000 2.408 193 E HA 0.062 4.410 4.350 -0.002 0.000 0.259 193 E C 0.938 177.526 176.600 -0.021 0.000 1.110 193 E CA 0.553 56.901 56.400 -0.088 0.000 0.929 193 E CB 1.270 30.943 29.700 -0.045 0.000 0.971 193 E HN 0.772 nan 8.360 nan 0.000 0.438 194 S N 0.997 116.667 115.700 -0.049 0.000 2.359 194 S HA -0.248 4.221 4.470 -0.002 0.000 0.224 194 S C 2.014 176.675 174.600 0.101 0.000 1.035 194 S CA 1.872 60.071 58.200 -0.003 0.000 1.018 194 S CB -0.961 62.203 63.200 -0.060 0.000 0.876 194 S HN 0.738 nan 8.310 nan 0.000 0.448 195 T N 0.360 114.994 114.554 0.132 0.000 2.699 195 T HA -0.096 4.253 4.350 -0.002 0.000 0.268 195 T C 1.860 176.873 174.700 0.521 0.000 1.036 195 T CA 1.685 63.964 62.100 0.298 0.000 1.147 195 T CB -0.689 68.398 68.868 0.364 0.000 0.862 195 T HN 0.382 nan 8.240 nan 0.000 0.446 196 M N 1.128 120.959 119.600 0.385 0.000 2.254 196 M HA 0.033 4.512 4.480 -0.002 0.000 0.265 196 M C 2.526 179.001 176.300 0.292 0.000 1.066 196 M CA 1.000 56.498 55.300 0.330 0.000 1.123 196 M CB -0.390 32.373 32.600 0.272 0.000 1.388 196 M HN 0.216 nan 8.290 nan 0.000 0.425 197 N N 0.739 119.571 118.700 0.220 0.000 2.039 197 N HA -0.175 4.564 4.740 -0.002 0.000 0.193 197 N C 1.381 177.017 175.510 0.210 0.000 1.044 197 N CA 1.686 54.841 53.050 0.175 0.000 0.847 197 N CB -0.125 38.425 38.487 0.104 0.000 1.030 197 N HN 0.412 nan 8.380 nan 0.000 0.422 198 E N -1.063 119.295 120.200 0.263 0.000 2.160 198 E HA -0.232 4.117 4.350 -0.002 0.000 0.195 198 E C 1.726 178.532 176.600 0.343 0.000 0.991 198 E CA 0.988 57.573 56.400 0.309 0.000 0.810 198 E CB -0.274 29.633 29.700 0.344 0.000 0.742 198 E HN 0.516 nan 8.360 nan 0.000 0.466 199 Y N 1.400 121.835 120.300 0.225 0.000 2.184 199 Y HA -0.177 4.372 4.550 -0.002 0.000 0.290 199 Y C 1.981 177.847 175.900 -0.056 0.000 1.129 199 Y CA 1.201 59.231 58.100 -0.116 0.000 1.144 199 Y CB 0.010 38.168 38.460 -0.503 0.000 0.995 199 Y HN -0.074 nan 8.280 nan 0.000 0.513 200 I N 0.831 121.395 120.570 -0.010 0.000 2.179 200 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 200 I C 2.342 178.406 176.117 -0.087 0.000 1.088 200 I CA 1.727 62.977 61.300 -0.083 0.000 1.357 200 I CB -1.388 36.670 38.000 0.097 0.000 1.051 200 I HN 0.386 nan 8.210 nan 0.000 0.409 201 E N 0.490 120.696 120.200 0.009 0.000 2.284 201 E HA -0.249 4.099 4.350 -0.002 0.000 0.200 201 E C 1.357 177.955 176.600 -0.003 0.000 1.008 201 E CA 1.019 57.437 56.400 0.030 0.000 0.829 201 E CB 0.216 29.967 29.700 0.084 0.000 0.744 201 E HN 0.443 nan 8.360 nan 0.000 0.491 202 Q N -0.068 119.687 119.800 -0.075 0.000 2.247 202 Q HA 0.113 4.451 4.340 -0.002 0.000 0.204 202 Q C -0.321 175.583 176.000 -0.159 0.000 0.872 202 Q CA 0.187 55.945 55.803 -0.076 0.000 0.951 202 Q CB 0.725 29.447 28.738 -0.027 0.000 1.099 202 Q HN 0.041 nan 8.270 nan 0.000 0.501 203 R N 0.418 120.800 120.500 -0.197 0.000 2.778 203 R HA 0.439 4.778 4.340 -0.002 0.000 0.277 203 R C -0.015 176.235 176.300 -0.083 0.000 0.977 203 R CA -0.748 55.243 56.100 -0.182 0.000 0.950 203 R CB 1.222 31.355 30.300 -0.278 0.000 1.165 203 R HN -0.080 nan 8.270 nan 0.000 0.474 204 K N 1.827 122.195 120.400 -0.053 0.000 2.414 204 K HA 0.068 4.387 4.320 -0.002 0.000 0.272 204 K C -1.426 175.167 176.600 -0.012 0.000 0.993 204 K CA -0.899 55.375 56.287 -0.022 0.000 0.964 204 K CB 0.320 32.814 32.500 -0.011 0.000 0.925 204 K HN 0.270 nan 8.250 nan 0.000 0.487 205 P HA 0.169 nan 4.420 nan 0.000 0.257 205 P C -0.734 176.569 177.300 0.005 0.000 1.325 205 P CA -0.114 62.988 63.100 0.004 0.000 0.850 205 P CB 0.082 31.789 31.700 0.011 0.000 1.324 206 c N 0.009 118.610 118.600 0.001 0.000 4.507 206 c HA -0.113 4.455 4.570 -0.002 0.000 0.285 206 c C 1.425 175.526 174.090 0.017 0.000 1.335 206 c CA 0.939 57.272 56.329 0.006 0.000 1.953 206 c CB -2.617 39.897 42.510 0.006 0.000 1.262 206 c HN 0.498 nan 8.230 nan 0.000 0.776 207 D N 0.402 120.815 120.400 0.023 0.000 2.350 207 D HA 0.087 4.726 4.640 -0.002 0.000 0.213 207 D C 0.736 177.061 176.300 0.041 0.000 1.031 207 D CA 1.132 55.150 54.000 0.031 0.000 0.861 207 D CB -0.200 40.619 40.800 0.032 0.000 0.926 207 D HN 0.699 nan 8.370 nan 0.000 0.520 208 T N -1.798 112.783 114.554 0.045 0.000 2.927 208 T HA 0.611 4.960 4.350 -0.002 0.000 0.281 208 T C 0.162 174.894 174.700 0.053 0.000 0.998 208 T CA -1.013 61.123 62.100 0.059 0.000 1.019 208 T CB 2.142 71.056 68.868 0.077 0.000 1.061 208 T HN 0.188 nan 8.240 nan 0.000 0.518 209 M N 0.816 120.451 119.600 0.058 0.000 2.471 209 M HA 0.441 4.920 4.480 -0.002 0.000 0.284 209 M C -2.087 174.245 176.300 0.053 0.000 1.203 209 M CA -0.850 54.481 55.300 0.052 0.000 0.915 209 M CB 2.429 35.053 32.600 0.041 0.000 1.734 209 M HN 0.739 nan 8.290 nan 0.000 0.485 210 K N 4.049 124.480 120.400 0.053 0.000 2.234 210 K HA 0.564 4.883 4.320 -0.002 0.000 0.277 210 K C -1.448 175.169 176.600 0.028 0.000 1.038 210 K CA -0.259 56.053 56.287 0.043 0.000 0.888 210 K CB 0.921 33.453 32.500 0.053 0.000 1.091 210 K HN 0.660 nan 8.250 nan 0.000 0.467 211 V N 0.412 120.336 119.914 0.017 0.000 2.667 211 V HA 0.912 5.030 4.120 -0.002 0.000 0.308 211 V C 0.285 176.380 176.094 0.001 0.000 1.048 211 V CA 0.198 62.504 62.300 0.009 0.000 0.928 211 V CB 0.751 32.577 31.823 0.006 0.000 1.004 211 V HN 1.060 nan 8.190 nan 0.000 0.444 212 G N 1.983 110.783 108.800 0.001 0.000 2.685 212 G HA2 0.394 4.353 3.960 -0.002 0.000 0.387 212 G HA3 0.394 4.353 3.960 -0.002 0.000 0.387 212 G C 0.010 174.907 174.900 -0.004 0.000 1.324 212 G CA -0.168 44.932 45.100 -0.000 0.000 0.878 212 G HN 1.989 nan 8.290 nan 0.000 0.527 213 G N -0.545 108.253 108.800 -0.003 0.000 2.461 213 G HA2 0.575 4.534 3.960 -0.002 0.000 0.329 213 G HA3 0.575 4.534 3.960 -0.002 0.000 0.329 213 G C 0.001 174.888 174.900 -0.021 0.000 1.170 213 G CA -0.298 44.795 45.100 -0.012 0.000 0.935 213 G HN 0.801 nan 8.290 nan 0.000 0.492 214 N N -0.600 118.072 118.700 -0.047 0.000 2.416 214 N HA 0.032 4.771 4.740 -0.002 0.000 0.246 214 N C 1.116 176.584 175.510 -0.070 0.000 1.260 214 N CA -0.494 52.505 53.050 -0.085 0.000 0.897 214 N CB 1.257 39.670 38.487 -0.123 0.000 1.110 214 N HN 0.169 nan 8.380 nan 0.000 0.439 215 L N 0.241 121.387 121.223 -0.129 0.000 2.341 215 L HA 0.098 4.437 4.340 -0.002 0.000 0.214 215 L C 0.807 177.590 176.870 -0.145 0.000 1.115 215 L CA 1.149 55.935 54.840 -0.091 0.000 0.820 215 L CB -0.550 41.330 42.059 -0.298 0.000 0.944 215 L HN 0.710 nan 8.230 nan 0.000 0.452 216 D N -3.591 116.638 120.400 -0.285 0.000 2.738 216 D HA 0.228 4.867 4.640 -0.002 0.000 0.308 216 D C -1.096 175.041 176.300 -0.271 0.000 1.311 216 D CA -0.513 53.320 54.000 -0.278 0.000 0.799 216 D CB 1.206 41.689 40.800 -0.529 0.000 1.332 216 D HN -0.248 nan 8.370 nan 0.000 0.441 217 S N -0.683 114.879 115.700 -0.230 0.000 2.614 217 S HA 0.715 5.184 4.470 -0.002 0.000 0.288 217 S C -0.514 173.948 174.600 -0.231 0.000 1.137 217 S CA -0.823 57.250 58.200 -0.211 0.000 0.992 217 S CB 1.742 64.856 63.200 -0.145 0.000 1.026 217 S HN 0.659 nan 8.310 nan 0.000 0.486 218 K N 0.838 121.070 120.400 -0.279 0.000 2.522 218 K HA 0.814 5.133 4.320 -0.002 0.000 0.270 218 K C -0.649 175.722 176.600 -0.381 0.000 0.926 218 K CA -1.312 54.794 56.287 -0.300 0.000 0.730 218 K CB 0.588 32.901 32.500 -0.312 0.000 1.418 218 K HN 0.701 nan 8.250 nan 0.000 0.337 219 G N -0.277 108.261 108.800 -0.436 0.000 2.677 219 G HA2 0.533 4.492 3.960 -0.002 0.000 0.291 219 G HA3 0.533 4.492 3.960 -0.002 0.000 0.291 219 G C -2.152 172.413 174.900 -0.557 0.000 1.435 219 G CA -0.668 44.114 45.100 -0.530 0.000 0.826 219 G HN 0.280 nan 8.290 nan 0.000 0.491 220 Y N 0.245 120.240 120.300 -0.508 0.000 2.326 220 Y HA 0.614 5.162 4.550 -0.002 0.000 0.337 220 Y C 0.994 176.570 175.900 -0.541 0.000 1.023 220 Y CA -0.572 57.191 58.100 -0.563 0.000 1.143 220 Y CB 1.781 39.768 38.460 -0.788 0.000 1.183 220 Y HN 0.678 nan 8.280 nan 0.000 0.485 221 G N 2.841 111.647 108.800 0.009 0.000 2.489 221 G HA2 0.649 4.608 3.960 -0.002 0.000 0.327 221 G HA3 0.649 4.608 3.960 -0.002 0.000 0.327 221 G C -0.967 174.318 174.900 0.642 0.000 1.189 221 G CA -0.877 44.412 45.100 0.315 0.000 0.962 221 G HN 0.572 nan 8.290 nan 0.000 0.486 222 I N 0.917 121.811 120.570 0.541 0.000 2.472 222 I HA 0.470 4.638 4.170 -0.002 0.000 0.290 222 I C 0.744 176.982 176.117 0.201 0.000 1.016 222 I CA -0.191 61.293 61.300 0.306 0.000 1.348 222 I CB 1.714 39.789 38.000 0.124 0.000 1.417 222 I HN 0.512 nan 8.210 nan 0.000 0.521 223 A N 4.344 127.178 122.820 0.023 0.000 2.340 223 A HA 0.871 5.189 4.320 -0.002 0.000 0.331 223 A C -0.303 177.151 177.584 -0.216 0.000 1.140 223 A CA -0.401 51.480 52.037 -0.260 0.000 0.801 223 A CB 1.143 19.880 19.000 -0.438 0.000 1.234 223 A HN 0.703 nan 8.150 nan 0.000 0.469 224 T N -0.495 113.900 114.554 -0.266 0.000 2.896 224 T HA 0.732 5.081 4.350 -0.002 0.000 0.297 224 T C -3.203 171.356 174.700 -0.236 0.000 1.108 224 T CA -2.099 59.879 62.100 -0.205 0.000 1.004 224 T CB 1.411 70.190 68.868 -0.148 0.000 1.159 224 T HN 0.302 nan 8.240 nan 0.000 0.499 225 P HA 0.215 nan 4.420 nan 0.000 0.265 225 P C -0.400 176.796 177.300 -0.173 0.000 1.193 225 P CA -0.339 62.644 63.100 -0.194 0.000 0.765 225 P CB 0.300 31.910 31.700 -0.150 0.000 0.823 226 K N 2.774 123.066 120.400 -0.181 0.000 2.466 226 K HA 0.216 4.535 4.320 -0.002 0.000 0.278 226 K C 1.341 177.880 176.600 -0.101 0.000 1.048 226 K CA 1.559 57.761 56.287 -0.141 0.000 1.088 226 K CB -1.074 31.346 32.500 -0.133 0.000 0.884 226 K HN 0.728 nan 8.250 nan 0.000 0.478 227 G N 2.205 110.955 108.800 -0.083 0.000 2.159 227 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.256 227 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.256 227 G C 0.194 175.056 174.900 -0.062 0.000 0.977 227 G CA 0.442 45.506 45.100 -0.061 0.000 0.652 227 G HN 0.852 nan 8.290 nan 0.000 0.531 228 S N 0.022 115.675 115.700 -0.078 0.000 2.576 228 S HA 0.486 4.955 4.470 -0.002 0.000 0.272 228 S C 1.978 176.541 174.600 -0.062 0.000 1.352 228 S CA 1.010 59.164 58.200 -0.078 0.000 1.021 228 S CB 1.038 64.177 63.200 -0.101 0.000 0.887 228 S HN 1.558 nan 8.310 nan 0.000 0.542 229 S N 3.594 119.259 115.700 -0.058 0.000 2.446 229 S HA 0.052 4.521 4.470 -0.002 0.000 0.225 229 S C 1.902 176.478 174.600 -0.040 0.000 1.016 229 S CA 0.296 58.471 58.200 -0.042 0.000 0.943 229 S CB -0.667 62.511 63.200 -0.037 0.000 0.786 229 S HN 0.694 nan 8.310 nan 0.000 0.508 230 L N 1.766 122.950 121.223 -0.065 0.000 2.079 230 L HA -0.041 4.298 4.340 -0.002 0.000 0.210 230 L C 2.959 179.812 176.870 -0.029 0.000 1.081 230 L CA 1.234 56.038 54.840 -0.060 0.000 0.752 230 L CB -1.308 40.676 42.059 -0.124 0.000 0.896 230 L HN 0.544 nan 8.230 nan 0.000 0.433 231 G N 0.031 108.805 108.800 -0.043 0.000 2.545 231 G HA2 -0.430 3.529 3.960 -0.002 0.000 0.222 231 G HA3 -0.430 3.529 3.960 -0.002 0.000 0.222 231 G C 1.323 176.221 174.900 -0.004 0.000 1.126 231 G CA 1.581 46.663 45.100 -0.030 0.000 0.754 231 G HN 0.431 nan 8.290 nan 0.000 0.583 232 N N 0.842 119.542 118.700 -0.002 0.000 2.092 232 N HA 0.095 4.834 4.740 -0.002 0.000 0.189 232 N C 2.490 178.014 175.510 0.023 0.000 1.040 232 N CA 1.873 54.929 53.050 0.010 0.000 0.845 232 N CB -0.573 37.918 38.487 0.007 0.000 1.017 232 N HN 0.237 nan 8.380 nan 0.000 0.426 233 A N 0.313 123.152 122.820 0.032 0.000 1.865 233 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 233 A C 2.502 180.121 177.584 0.058 0.000 1.191 233 A CA 1.762 53.830 52.037 0.052 0.000 0.623 233 A CB -1.196 17.850 19.000 0.077 0.000 0.826 233 A HN 0.206 nan 8.150 nan 0.000 0.444 234 V N 0.940 120.893 119.914 0.064 0.000 2.282 234 V HA -0.325 3.793 4.120 -0.002 0.000 0.249 234 V C 2.501 178.620 176.094 0.043 0.000 1.057 234 V CA 2.609 64.947 62.300 0.064 0.000 1.032 234 V CB -1.060 30.795 31.823 0.054 0.000 0.645 234 V HN 0.809 nan 8.190 nan 0.000 0.447 235 N N 0.279 119.003 118.700 0.041 0.000 2.013 235 N HA -0.186 4.553 4.740 -0.002 0.000 0.195 235 N C 1.685 177.214 175.510 0.031 0.000 1.051 235 N CA 2.205 55.281 53.050 0.044 0.000 0.851 235 N CB -0.485 38.027 38.487 0.041 0.000 1.044 235 N HN 0.434 nan 8.380 nan 0.000 0.422 236 L N -0.088 121.149 121.223 0.023 0.000 2.051 236 L HA -0.246 4.093 4.340 -0.002 0.000 0.214 236 L C 2.506 179.370 176.870 -0.011 0.000 1.076 236 L CA 1.528 56.375 54.840 0.011 0.000 0.758 236 L CB -0.892 41.177 42.059 0.017 0.000 0.890 236 L HN 0.286 nan 8.230 nan 0.000 0.433 237 A N -0.190 122.624 122.820 -0.011 0.000 1.883 237 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 237 A C 2.381 179.912 177.584 -0.088 0.000 1.186 237 A CA 2.099 54.097 52.037 -0.064 0.000 0.624 237 A CB -0.933 18.050 19.000 -0.028 0.000 0.822 237 A HN 0.197 nan 8.150 nan 0.000 0.444 238 V N 0.068 119.965 119.914 -0.027 0.000 2.255 238 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 238 V C 2.562 178.658 176.094 0.004 0.000 1.051 238 V CA 1.858 64.161 62.300 0.005 0.000 1.018 238 V CB -0.704 31.165 31.823 0.076 0.000 0.641 238 V HN 0.504 nan 8.190 nan 0.000 0.445 239 L N -0.101 121.124 121.223 0.004 0.000 1.989 239 L HA -0.209 4.130 4.340 -0.002 0.000 0.211 239 L C 2.456 179.311 176.870 -0.024 0.000 1.071 239 L CA 2.241 57.081 54.840 0.001 0.000 0.749 239 L CB -1.475 40.585 42.059 0.003 0.000 0.890 239 L HN 0.385 nan 8.230 nan 0.000 0.431 240 K N 0.244 120.610 120.400 -0.057 0.000 2.001 240 K HA -0.192 4.127 4.320 -0.002 0.000 0.214 240 K C 2.146 178.683 176.600 -0.104 0.000 1.050 240 K CA 1.623 57.855 56.287 -0.090 0.000 0.934 240 K CB -0.638 31.767 32.500 -0.159 0.000 0.718 240 K HN 0.204 nan 8.250 nan 0.000 0.443 241 L N 0.528 121.662 121.223 -0.148 0.000 2.127 241 L HA -0.202 4.137 4.340 -0.002 0.000 0.211 241 L C 2.577 179.429 176.870 -0.031 0.000 1.089 241 L CA 1.636 56.407 54.840 -0.115 0.000 0.757 241 L CB -0.642 41.340 42.059 -0.127 0.000 0.899 241 L HN 0.409 nan 8.230 nan 0.000 0.434 242 S N 0.109 115.806 115.700 -0.005 0.000 2.345 242 S HA -0.190 4.279 4.470 -0.002 0.000 0.219 242 S C 1.744 176.353 174.600 0.016 0.000 1.031 242 S CA 1.277 59.493 58.200 0.027 0.000 0.984 242 S CB -0.102 63.121 63.200 0.039 0.000 0.874 242 S HN 0.462 nan 8.310 nan 0.000 0.451 243 E N 0.300 120.501 120.200 0.003 0.000 2.265 243 E HA -0.105 4.244 4.350 -0.002 0.000 0.196 243 E C 2.144 178.746 176.600 0.004 0.000 0.996 243 E CA 0.861 57.263 56.400 0.003 0.000 0.832 243 E CB -0.065 29.634 29.700 -0.002 0.000 0.756 243 E HN 0.548 nan 8.360 nan 0.000 0.491 244 Q N -0.795 119.004 119.800 -0.002 0.000 2.432 244 Q HA 0.021 4.360 4.340 -0.002 0.000 0.205 244 Q C 1.443 177.453 176.000 0.017 0.000 0.945 244 Q CA 0.953 56.759 55.803 0.005 0.000 0.924 244 Q CB 1.092 29.829 28.738 -0.002 0.000 1.016 244 Q HN 0.458 nan 8.270 nan 0.000 0.503 245 G N 0.725 109.538 108.800 0.022 0.000 2.179 245 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.220 245 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.220 245 G C 0.689 175.618 174.900 0.049 0.000 0.990 245 G CA 0.390 45.511 45.100 0.035 0.000 0.646 245 G HN 0.346 nan 8.290 nan 0.000 0.517 246 L N 1.026 122.273 121.223 0.040 0.000 1.989 246 L HA 0.115 4.454 4.340 -0.002 0.000 0.211 246 L C 2.839 179.756 176.870 0.079 0.000 1.071 246 L CA 2.796 57.664 54.840 0.047 0.000 0.749 246 L CB -0.545 41.523 42.059 0.015 0.000 0.890 246 L HN 0.394 nan 8.230 nan 0.000 0.431 247 L N -0.282 120.997 121.223 0.092 0.000 2.081 247 L HA -0.255 4.084 4.340 -0.002 0.000 0.212 247 L C 2.632 179.636 176.870 0.223 0.000 1.080 247 L CA 1.861 56.807 54.840 0.176 0.000 0.754 247 L CB -1.728 40.455 42.059 0.207 0.000 0.893 247 L HN 0.591 nan 8.230 nan 0.000 0.433 248 D N -0.105 120.384 120.400 0.149 0.000 2.213 248 D HA -0.137 4.502 4.640 -0.002 0.000 0.205 248 D C 2.197 178.588 176.300 0.152 0.000 0.961 248 D CA 0.943 55.023 54.000 0.134 0.000 0.853 248 D CB -0.175 40.676 40.800 0.084 0.000 0.967 248 D HN 0.352 nan 8.370 nan 0.000 0.496 249 K N -0.758 119.723 120.400 0.135 0.000 2.147 249 K HA -0.036 4.283 4.320 -0.002 0.000 0.205 249 K C 1.983 178.694 176.600 0.185 0.000 1.049 249 K CA 0.835 57.201 56.287 0.132 0.000 0.936 249 K CB -0.102 32.454 32.500 0.093 0.000 0.722 249 K HN 0.274 nan 8.250 nan 0.000 0.446 250 L N 1.355 122.722 121.223 0.240 0.000 2.131 250 L HA -0.015 4.324 4.340 -0.002 0.000 0.206 250 L C 2.250 179.476 176.870 0.594 0.000 1.087 250 L CA 1.505 56.565 54.840 0.366 0.000 0.767 250 L CB -0.332 41.876 42.059 0.248 0.000 0.917 250 L HN 0.098 nan 8.230 nan 0.000 0.441 251 K N -0.663 120.039 120.400 0.503 0.000 2.097 251 K HA -0.182 4.137 4.320 -0.002 0.000 0.206 251 K C 1.892 178.714 176.600 0.369 0.000 1.049 251 K CA 1.464 57.962 56.287 0.352 0.000 0.933 251 K CB -0.008 32.485 32.500 -0.012 0.000 0.717 251 K HN 0.289 nan 8.250 nan 0.000 0.442 252 N N 1.173 120.067 118.700 0.324 0.000 2.084 252 N HA -0.204 4.535 4.740 -0.002 0.000 0.190 252 N C 1.553 177.223 175.510 0.266 0.000 1.030 252 N CA 1.342 54.598 53.050 0.343 0.000 0.849 252 N CB -0.230 38.404 38.487 0.245 0.000 1.012 252 N HN 0.315 nan 8.380 nan 0.000 0.423 253 K N -0.387 120.124 120.400 0.184 0.000 2.097 253 K HA -0.135 4.183 4.320 -0.002 0.000 0.206 253 K C 1.230 177.731 176.600 -0.165 0.000 1.049 253 K CA 1.219 57.473 56.287 -0.055 0.000 0.933 253 K CB -0.104 32.277 32.500 -0.198 0.000 0.717 253 K HN 0.225 nan 8.250 nan 0.000 0.442 254 W N -1.368 120.087 121.300 0.259 0.000 3.107 254 W HA 0.162 4.821 4.660 -0.002 0.000 0.293 254 W C 1.708 178.234 176.519 0.011 0.000 1.239 254 W CA -0.885 56.538 57.345 0.130 0.000 1.653 254 W CB 0.238 29.763 29.460 0.108 0.000 1.068 254 W HN 0.134 nan 8.180 nan 0.000 0.615 255 W N -2.073 119.247 121.300 0.034 0.000 2.850 255 W HA 0.002 4.661 4.660 -0.002 0.000 0.260 255 W C 1.248 177.572 176.519 -0.325 0.000 1.129 255 W CA 0.811 57.994 57.345 -0.269 0.000 1.587 255 W CB -0.403 28.547 29.460 -0.850 0.000 1.041 255 W HN -0.122 nan 8.180 nan 0.000 0.614 256 Y N -0.020 120.479 120.300 0.332 0.000 2.594 256 Y HA 0.058 4.606 4.550 -0.002 0.000 0.283 256 Y C 1.787 177.747 175.900 0.099 0.000 1.140 256 Y CA 0.163 58.374 58.100 0.185 0.000 1.261 256 Y CB -1.099 37.459 38.460 0.165 0.000 1.358 256 Y HN -0.295 nan 8.280 nan 0.000 0.513 257 D N 0.626 121.162 120.400 0.227 0.000 2.411 257 D HA -0.100 4.539 4.640 -0.002 0.000 0.226 257 D C 1.081 177.410 176.300 0.048 0.000 0.988 257 D CA 1.119 55.181 54.000 0.103 0.000 0.938 257 D CB -0.107 40.722 40.800 0.047 0.000 0.883 257 D HN 0.337 nan 8.370 nan 0.000 0.525 258 K N -0.353 120.084 120.400 0.062 0.000 2.374 258 K HA 0.193 4.512 4.320 -0.002 0.000 0.202 258 K C 0.925 177.543 176.600 0.030 0.000 1.040 258 K CA -0.224 56.078 56.287 0.025 0.000 1.085 258 K CB 1.194 33.707 32.500 0.021 0.000 0.873 258 K HN -0.027 nan 8.250 nan 0.000 0.539 259 G N 1.417 110.259 108.800 0.070 0.000 2.368 259 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.233 259 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.233 259 G C -0.113 174.800 174.900 0.021 0.000 1.267 259 G CA 0.092 45.228 45.100 0.059 0.000 0.873 259 G HN 0.327 nan 8.290 nan 0.000 0.539 260 E N 0.312 120.510 120.200 -0.004 0.000 2.734 260 E HA 0.229 4.578 4.350 -0.002 0.000 0.211 260 E C -0.118 176.482 176.600 -0.001 0.000 0.991 260 E CA -0.381 56.015 56.400 -0.007 0.000 1.065 260 E CB 0.540 30.227 29.700 -0.023 0.000 1.047 260 E HN 0.411 nan 8.360 nan 0.000 0.470 261 c N 0.000 118.607 118.600 0.012 0.000 2.653 261 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 261 c CA 0.000 56.338 56.329 0.015 0.000 1.963 261 c CB 0.000 42.519 42.510 0.015 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568