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 1ucw_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI XLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLISPFVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPALLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 3 D N 0.095 120.495 120.400 0.001 0.000 2.340 3 D HA 0.403 5.045 4.640 0.004 0.000 0.251 3 D C 0.631 176.931 176.300 -0.001 0.000 1.080 3 D CA -0.701 53.301 54.000 0.003 0.000 0.971 3 D CB 1.931 42.738 40.800 0.011 0.000 1.137 3 D HN 0.440 nan 8.370 nan 0.000 0.475 4 K N 0.107 120.505 120.400 -0.004 0.000 2.113 4 K HA -0.084 4.239 4.320 0.004 0.000 0.208 4 K C 1.887 178.476 176.600 -0.017 0.000 1.047 4 K CA 0.785 57.067 56.287 -0.009 0.000 0.928 4 K CB -0.377 32.112 32.500 -0.019 0.000 0.716 4 K HN 0.423 nan 8.250 nan 0.000 0.446 5 L N 0.297 121.507 121.223 -0.021 0.000 2.017 5 L HA -0.230 4.112 4.340 0.004 0.000 0.208 5 L C 1.728 178.586 176.870 -0.021 0.000 1.073 5 L CA 1.744 56.568 54.840 -0.027 0.000 0.745 5 L CB -0.473 41.581 42.059 -0.009 0.000 0.894 5 L HN 0.317 nan 8.230 nan 0.000 0.432 6 T N -1.642 112.903 114.554 -0.014 0.000 2.788 6 T HA -0.185 4.168 4.350 0.004 0.000 0.268 6 T C 2.035 176.698 174.700 -0.060 0.000 1.044 6 T CA 1.570 63.654 62.100 -0.027 0.000 1.139 6 T CB -0.132 68.725 68.868 -0.019 0.000 0.867 6 T HN 0.297 nan 8.240 nan 0.000 0.454 7 S N 0.739 116.409 115.700 -0.050 0.000 2.383 7 S HA -0.028 4.444 4.470 0.004 0.000 0.227 7 S C 1.943 176.478 174.600 -0.109 0.000 1.026 7 S CA 0.569 58.725 58.200 -0.074 0.000 0.981 7 S CB -0.405 62.794 63.200 -0.002 0.000 0.818 7 S HN 0.320 nan 8.310 nan 0.000 0.472 8 L N 2.138 123.344 121.223 -0.028 0.000 2.093 8 L HA 0.092 4.435 4.340 0.004 0.000 0.208 8 L C 2.245 179.092 176.870 -0.037 0.000 1.085 8 L CA 1.644 56.500 54.840 0.027 0.000 0.755 8 L CB -0.557 41.503 42.059 0.002 0.000 0.904 8 L HN 0.210 nan 8.230 nan 0.000 0.435 9 R N -0.830 119.623 120.500 -0.078 0.000 2.241 9 R HA -0.163 4.180 4.340 0.004 0.000 0.224 9 R C 2.069 178.288 176.300 -0.136 0.000 1.101 9 R CA 1.298 57.353 56.100 -0.076 0.000 0.995 9 R CB -0.321 29.946 30.300 -0.055 0.000 0.870 9 R HN 0.617 nan 8.270 nan 0.000 0.463 10 Q N -0.749 118.866 119.800 -0.308 0.000 2.119 10 Q HA -0.148 4.195 4.340 0.004 0.000 0.201 10 Q C 0.923 176.717 176.000 -0.344 0.000 0.972 10 Q CA 1.426 56.967 55.803 -0.437 0.000 0.847 10 Q CB 0.102 28.356 28.738 -0.807 0.000 0.903 10 Q HN 0.488 nan 8.270 nan 0.000 0.433 11 Y N -0.860 119.438 120.300 -0.004 0.000 2.558 11 Y HA 0.247 4.800 4.550 0.004 0.000 0.273 11 Y C 0.703 176.604 175.900 0.002 0.000 1.100 11 Y CA 0.092 58.191 58.100 -0.001 0.000 1.276 11 Y CB 0.597 39.047 38.460 -0.016 0.000 1.196 11 Y HN -0.214 nan 8.280 nan 0.000 0.527 12 T N 0.366 115.005 114.554 0.142 0.000 2.861 12 T HA 0.325 4.678 4.350 0.004 0.000 0.287 12 T C -0.340 174.386 174.700 0.044 0.000 1.003 12 T CA -0.724 61.426 62.100 0.084 0.000 0.977 12 T CB 1.768 70.672 68.868 0.060 0.000 0.996 12 T HN -0.170 nan 8.240 nan 0.000 0.448 13 T N 2.882 117.465 114.554 0.049 0.000 2.779 13 T HA 0.276 4.629 4.350 0.004 0.000 0.296 13 T C 0.393 175.112 174.700 0.031 0.000 0.938 13 T CA -0.276 61.848 62.100 0.040 0.000 1.119 13 T CB 0.210 69.110 68.868 0.054 0.000 0.891 13 T HN 0.314 nan 8.240 nan 0.000 0.526 14 V N 5.455 125.380 119.914 0.018 0.000 2.488 14 V HA 0.302 4.425 4.120 0.004 0.000 0.277 14 V C 0.235 176.342 176.094 0.022 0.000 1.046 14 V CA -0.353 61.952 62.300 0.007 0.000 0.986 14 V CB 1.202 33.022 31.823 -0.005 0.000 0.989 14 V HN 0.637 nan 8.190 nan 0.000 0.475 15 V N 4.097 124.023 119.914 0.021 0.000 2.604 15 V HA 0.759 4.882 4.120 0.004 0.000 0.305 15 V C 0.235 176.344 176.094 0.025 0.000 1.043 15 V CA -0.735 61.585 62.300 0.032 0.000 0.888 15 V CB 1.948 33.798 31.823 0.044 0.000 0.995 15 V HN 0.951 nan 8.190 nan 0.000 0.429 16 A N 2.153 124.994 122.820 0.035 0.000 2.290 16 A HA 0.625 4.948 4.320 0.004 0.000 0.310 16 A C -0.419 177.187 177.584 0.038 0.000 1.202 16 A CA -0.298 51.761 52.037 0.036 0.000 0.837 16 A CB 0.543 19.586 19.000 0.072 0.000 1.139 16 A HN 0.791 nan 8.150 nan 0.000 0.509 17 D N 1.656 122.074 120.400 0.030 0.000 2.499 17 D HA 0.517 5.160 4.640 0.004 0.000 0.225 17 D C -0.255 176.068 176.300 0.038 0.000 1.124 17 D CA 0.699 54.717 54.000 0.030 0.000 0.938 17 D CB 0.332 41.144 40.800 0.020 0.000 1.014 17 D HN 0.555 nan 8.370 nan 0.000 0.517 18 T N 0.122 114.704 114.554 0.047 0.000 2.774 18 T HA 0.473 4.826 4.350 0.004 0.000 0.325 18 T C 0.496 175.238 174.700 0.069 0.000 1.753 18 T CA -0.244 61.889 62.100 0.054 0.000 1.024 18 T CB 0.631 69.535 68.868 0.059 0.000 1.628 18 T HN 0.076 nan 8.240 nan 0.000 0.497 19 G N 0.839 109.687 108.800 0.081 0.000 3.126 19 G HA2 0.226 4.189 3.960 0.004 0.000 0.224 19 G HA3 0.226 4.189 3.960 0.004 0.000 0.224 19 G C 0.025 175.048 174.900 0.205 0.000 1.142 19 G CA -0.024 45.157 45.100 0.134 0.000 0.759 19 G HN 0.649 nan 8.290 nan 0.000 0.550 20 D N 1.192 121.660 120.400 0.112 0.000 2.295 20 D HA 0.132 4.774 4.640 0.004 0.000 0.248 20 D C 2.018 178.400 176.300 0.137 0.000 1.154 20 D CA -0.706 53.339 54.000 0.076 0.000 0.857 20 D CB 0.863 41.656 40.800 -0.011 0.000 1.117 20 D HN 0.241 nan 8.370 nan 0.000 0.468 21 I N 1.471 122.171 120.570 0.217 0.000 2.756 21 I HA -0.044 4.129 4.170 0.004 0.000 0.262 21 I C 1.739 177.907 176.117 0.084 0.000 1.225 21 I CA 0.505 61.896 61.300 0.151 0.000 1.472 21 I CB -0.171 37.929 38.000 0.165 0.000 1.094 21 I HN 0.264 nan 8.210 nan 0.000 0.454 22 A N 1.776 124.632 122.820 0.061 0.000 1.933 22 A HA 0.038 4.360 4.320 0.004 0.000 0.218 22 A C 2.549 180.134 177.584 0.002 0.000 1.175 22 A CA 1.701 53.749 52.037 0.018 0.000 0.628 22 A CB -0.755 18.246 19.000 0.002 0.000 0.814 22 A HN 0.574 nan 8.150 nan 0.000 0.444 23 A N -1.089 121.766 122.820 0.058 0.000 2.066 23 A HA 0.023 4.345 4.320 0.004 0.000 0.218 23 A C 2.047 179.704 177.584 0.123 0.000 1.157 23 A CA 1.538 53.652 52.037 0.129 0.000 0.670 23 A CB -0.383 18.756 19.000 0.232 0.000 0.804 23 A HN 0.425 nan 8.150 nan 0.000 0.453 24 M N -0.060 119.589 119.600 0.080 0.000 2.156 24 M HA -0.047 4.436 4.480 0.004 0.000 0.264 24 M C 1.767 178.077 176.300 0.017 0.000 1.067 24 M CA 1.434 56.774 55.300 0.067 0.000 1.131 24 M CB -1.260 31.374 32.600 0.057 0.000 1.368 24 M HN 0.356 nan 8.290 nan 0.000 0.416 25 K N 0.262 120.652 120.400 -0.017 0.000 2.097 25 K HA -0.007 4.315 4.320 0.004 0.000 0.205 25 K C 2.104 178.632 176.600 -0.120 0.000 1.050 25 K CA 0.899 57.156 56.287 -0.050 0.000 0.938 25 K CB -0.139 32.336 32.500 -0.042 0.000 0.718 25 K HN 0.243 nan 8.250 nan 0.000 0.442 26 L N -0.749 120.332 121.223 -0.237 0.000 2.095 26 L HA -0.114 4.228 4.340 0.004 0.000 0.204 26 L C 1.440 177.967 176.870 -0.571 0.000 1.080 26 L CA 1.135 55.675 54.840 -0.498 0.000 0.759 26 L CB -0.034 41.507 42.059 -0.862 0.000 0.914 26 L HN 0.181 nan 8.230 nan 0.000 0.439 27 Y N -1.408 118.892 120.300 0.001 0.000 2.444 27 Y HA 0.195 4.748 4.550 0.005 0.000 0.249 27 Y C 0.522 176.421 175.900 -0.003 0.000 1.134 27 Y CA -0.932 57.167 58.100 -0.003 0.000 1.261 27 Y CB -0.146 38.312 38.460 -0.003 0.000 1.143 27 Y HN 0.069 nan 8.280 nan 0.000 0.523 28 Q N 1.254 121.106 119.800 0.086 0.000 2.447 28 Q HA -0.177 4.165 4.340 0.004 0.000 0.348 28 Q C -2.438 173.604 176.000 0.068 0.000 1.421 28 Q CA -0.129 55.708 55.803 0.057 0.000 0.978 28 Q CB -1.159 27.597 28.738 0.031 0.000 1.191 28 Q HN 0.327 nan 8.270 nan 0.000 0.371 29 P HA -0.062 nan 4.420 nan 0.000 0.276 29 P C 0.122 177.447 177.300 0.042 0.000 1.252 29 P CA -0.132 63.005 63.100 0.061 0.000 0.802 29 P CB 0.919 32.659 31.700 0.068 0.000 1.035 30 Q N -0.086 119.736 119.800 0.036 0.000 2.096 30 Q HA -0.041 4.301 4.340 0.004 0.000 0.197 30 Q C -0.102 175.915 176.000 0.028 0.000 0.964 30 Q CA 1.188 57.009 55.803 0.031 0.000 0.838 30 Q CB 0.265 29.024 28.738 0.035 0.000 0.906 30 Q HN 0.484 nan 8.270 nan 0.000 0.444 31 D N -1.518 118.902 120.400 0.033 0.000 2.533 31 D HA 0.634 5.277 4.640 0.004 0.000 0.247 31 D C -1.381 174.937 176.300 0.030 0.000 1.056 31 D CA -0.408 53.608 54.000 0.026 0.000 1.054 31 D CB 1.776 42.597 40.800 0.034 0.000 1.400 31 D HN 0.215 nan 8.370 nan 0.000 0.533 32 A N -0.160 122.674 122.820 0.023 0.000 2.539 32 A HA 0.759 5.082 4.320 0.004 0.000 0.296 32 A C -0.778 176.821 177.584 0.025 0.000 1.073 32 A CA -0.627 51.429 52.037 0.031 0.000 0.700 32 A CB 1.700 20.722 19.000 0.036 0.000 1.296 32 A HN 0.515 nan 8.150 nan 0.000 0.405 33 T N -0.917 113.655 114.554 0.030 0.000 2.893 33 T HA 0.822 5.175 4.350 0.004 0.000 0.293 33 T C -0.191 174.524 174.700 0.025 0.000 1.027 33 T CA -0.049 62.066 62.100 0.025 0.000 0.988 33 T CB 1.466 70.351 68.868 0.027 0.000 1.043 33 T HN 1.553 nan 8.240 nan 0.000 0.461 34 T N -0.255 114.307 114.554 0.014 0.000 2.907 34 T HA 0.858 5.210 4.350 0.004 0.000 0.290 34 T C -0.893 173.779 174.700 -0.047 0.000 1.066 34 T CA -0.921 61.179 62.100 -0.000 0.000 1.012 34 T CB 1.714 70.588 68.868 0.009 0.000 1.184 34 T HN 1.051 nan 8.240 nan 0.000 0.522 35 N N -1.347 117.286 118.700 -0.111 0.000 2.825 35 N HA 0.495 5.237 4.740 0.004 0.000 0.253 35 N C -2.849 172.456 175.510 -0.342 0.000 1.426 35 N CA -1.951 50.910 53.050 -0.314 0.000 0.851 35 N CB 0.782 39.039 38.487 -0.383 0.000 1.470 35 N HN 0.232 nan 8.380 nan 0.000 0.517 36 P HA -0.119 nan 4.420 nan 0.000 0.217 36 P C 0.618 177.851 177.300 -0.112 0.000 1.148 36 P CA 1.626 64.558 63.100 -0.279 0.000 0.828 36 P CB 0.154 31.684 31.700 -0.284 0.000 0.783 37 S N -0.956 114.700 115.700 -0.073 0.000 2.387 37 S HA -0.037 4.436 4.470 0.004 0.000 0.226 37 S C 1.814 176.443 174.600 0.048 0.000 1.026 37 S CA 0.949 59.199 58.200 0.083 0.000 0.972 37 S CB -0.941 62.394 63.200 0.226 0.000 0.814 37 S HN 0.140 nan 8.310 nan 0.000 0.477 38 L N 1.005 122.238 121.223 0.018 0.000 2.109 38 L HA 0.009 4.352 4.340 0.004 0.000 0.207 38 L C 2.075 178.961 176.870 0.027 0.000 1.086 38 L CA 0.666 55.522 54.840 0.027 0.000 0.760 38 L CB -0.432 41.642 42.059 0.025 0.000 0.910 38 L HN 0.280 nan 8.230 nan 0.000 0.437 39 I N -0.219 120.356 120.570 0.007 0.000 2.394 39 I HA -0.234 3.938 4.170 0.004 0.000 0.251 39 I C 2.435 178.575 176.117 0.038 0.000 1.136 39 I CA 1.279 62.594 61.300 0.026 0.000 1.425 39 I CB -0.612 37.384 38.000 -0.007 0.000 1.079 39 I HN 0.275 nan 8.210 nan 0.000 0.425 40 L N 1.315 122.554 121.223 0.028 0.000 2.109 40 L HA -0.090 4.252 4.340 0.004 0.000 0.207 40 L C 2.030 178.921 176.870 0.035 0.000 1.086 40 L CA 1.747 56.608 54.840 0.035 0.000 0.760 40 L CB -0.727 41.356 42.059 0.040 0.000 0.910 40 L HN 0.129 nan 8.230 nan 0.000 0.437 41 N N 0.357 119.076 118.700 0.031 0.000 2.142 41 N HA -0.086 4.657 4.740 0.004 0.000 0.186 41 N C 1.857 177.362 175.510 -0.008 0.000 1.023 41 N CA 1.496 54.555 53.050 0.016 0.000 0.852 41 N CB -0.533 37.965 38.487 0.018 0.000 0.998 41 N HN 0.502 nan 8.380 nan 0.000 0.424 42 A N 0.846 123.673 122.820 0.012 0.000 1.972 42 A HA 0.055 4.377 4.320 0.004 0.000 0.219 42 A C 2.241 179.853 177.584 0.047 0.000 1.169 42 A CA 1.716 53.752 52.037 -0.002 0.000 0.635 42 A CB -0.739 18.363 19.000 0.171 0.000 0.810 42 A HN 0.297 nan 8.150 nan 0.000 0.446 43 A N -0.829 122.045 122.820 0.091 0.000 2.121 43 A HA -0.110 4.213 4.320 0.004 0.000 0.218 43 A C 1.918 179.533 177.584 0.052 0.000 1.154 43 A CA 1.368 53.466 52.037 0.101 0.000 0.679 43 A CB -0.284 18.759 19.000 0.072 0.000 0.795 43 A HN 0.549 nan 8.150 nan 0.000 0.458 44 Q N -0.314 119.490 119.800 0.007 0.000 2.432 44 Q HA 0.174 4.516 4.340 0.004 0.000 0.205 44 Q C 0.287 176.264 176.000 -0.039 0.000 0.945 44 Q CA 0.226 56.025 55.803 -0.008 0.000 0.924 44 Q CB -0.195 28.537 28.738 -0.010 0.000 1.016 44 Q HN 0.686 nan 8.270 nan 0.000 0.503 45 I N 4.979 125.486 120.570 -0.105 0.000 2.517 45 I HA -0.039 4.134 4.170 0.004 0.000 0.285 45 I C -1.042 175.033 176.117 -0.070 0.000 1.106 45 I CA -1.213 59.982 61.300 -0.174 0.000 1.402 45 I CB 0.640 38.353 38.000 -0.478 0.000 1.399 45 I HN -0.079 nan 8.210 nan 0.000 0.535 46 P HA -0.207 nan 4.420 nan 0.000 0.217 46 P C 0.935 178.269 177.300 0.056 0.000 1.148 46 P CA 1.470 64.579 63.100 0.015 0.000 0.828 46 P CB 0.304 32.007 31.700 0.004 0.000 0.783 47 E N -1.252 118.987 120.200 0.067 0.000 2.204 47 E HA -0.139 4.213 4.350 0.004 0.000 0.194 47 E C 1.588 178.365 176.600 0.296 0.000 0.989 47 E CA 0.861 57.351 56.400 0.150 0.000 0.824 47 E CB -0.837 28.958 29.700 0.159 0.000 0.756 47 E HN 0.356 nan 8.360 nan 0.000 0.477 48 Y N -0.069 120.231 120.300 -0.000 0.000 2.529 48 Y HA 0.099 4.652 4.550 0.005 0.000 0.290 48 Y C 1.961 177.859 175.900 -0.003 0.000 1.177 48 Y CA -0.029 58.069 58.100 -0.003 0.000 1.305 48 Y CB -0.196 38.262 38.460 -0.003 0.000 1.047 48 Y HN -0.077 nan 8.280 nan 0.000 0.522 49 R N 1.281 121.868 120.500 0.146 0.000 2.091 49 R HA -0.164 4.179 4.340 0.004 0.000 0.238 49 R C 1.876 178.204 176.300 0.047 0.000 1.136 49 R CA 1.710 57.857 56.100 0.079 0.000 0.959 49 R CB -0.196 30.139 30.300 0.058 0.000 0.856 49 R HN 0.188 nan 8.270 nan 0.000 0.437 50 K N -0.102 120.320 120.400 0.037 0.000 2.103 50 K HA -0.118 4.205 4.320 0.004 0.000 0.207 50 K C 1.997 178.587 176.600 -0.017 0.000 1.048 50 K CA 1.723 58.015 56.287 0.008 0.000 0.930 50 K CB -0.220 32.280 32.500 0.000 0.000 0.716 50 K HN 0.219 nan 8.250 nan 0.000 0.444 51 L N 0.585 121.782 121.223 -0.043 0.000 2.093 51 L HA -0.146 4.197 4.340 0.004 0.000 0.208 51 L C 2.278 179.120 176.870 -0.048 0.000 1.085 51 L CA 1.017 55.803 54.840 -0.090 0.000 0.755 51 L CB -0.457 41.490 42.059 -0.187 0.000 0.904 51 L HN 0.165 nan 8.230 nan 0.000 0.435 52 I N -0.221 120.346 120.570 -0.005 0.000 2.286 52 I HA -0.237 3.936 4.170 0.004 0.000 0.245 52 I C 2.036 178.164 176.117 0.018 0.000 1.104 52 I CA 1.085 62.393 61.300 0.013 0.000 1.397 52 I CB -0.426 37.596 38.000 0.035 0.000 1.072 52 I HN 0.229 nan 8.210 nan 0.000 0.417 53 D N 0.684 121.095 120.400 0.019 0.000 2.178 53 D HA -0.215 4.428 4.640 0.004 0.000 0.201 53 D C 1.808 178.127 176.300 0.031 0.000 0.980 53 D CA 1.197 55.212 54.000 0.025 0.000 0.842 53 D CB -0.366 40.447 40.800 0.022 0.000 0.948 53 D HN 0.411 nan 8.370 nan 0.000 0.472 54 D N 0.585 120.994 120.400 0.015 0.000 2.117 54 D HA -0.098 4.545 4.640 0.004 0.000 0.198 54 D C 1.940 178.273 176.300 0.055 0.000 0.982 54 D CA 1.018 55.030 54.000 0.021 0.000 0.828 54 D CB 0.323 41.105 40.800 -0.030 0.000 0.967 54 D HN 0.058 nan 8.370 nan 0.000 0.464 55 A N 0.686 123.520 122.820 0.024 0.000 1.858 55 A HA -0.118 4.204 4.320 0.004 0.000 0.216 55 A C 2.621 180.291 177.584 0.143 0.000 1.190 55 A CA 1.536 53.606 52.037 0.054 0.000 0.617 55 A CB -0.898 18.104 19.000 0.003 0.000 0.827 55 A HN 0.215 nan 8.150 nan 0.000 0.443 56 V N -0.124 119.845 119.914 0.092 0.000 2.343 56 V HA -0.242 3.880 4.120 0.004 0.000 0.247 56 V C 3.046 179.194 176.094 0.090 0.000 1.051 56 V CA 1.988 64.337 62.300 0.083 0.000 1.036 56 V CB -1.230 30.623 31.823 0.051 0.000 0.654 56 V HN 0.621 nan 8.190 nan 0.000 0.451 57 A N -1.224 121.653 122.820 0.095 0.000 1.930 57 A HA -0.264 4.058 4.320 0.004 0.000 0.217 57 A C 1.961 179.616 177.584 0.118 0.000 1.175 57 A CA 1.814 53.901 52.037 0.083 0.000 0.627 57 A CB -0.822 18.223 19.000 0.074 0.000 0.815 57 A HN 0.750 nan 8.150 nan 0.000 0.443 58 W N 0.544 121.829 121.300 -0.025 0.000 2.418 58 W HA 0.015 4.674 4.660 -0.003 0.000 0.292 58 W C 2.375 178.878 176.519 -0.026 0.000 1.213 58 W CA 1.729 59.057 57.345 -0.028 0.000 1.283 58 W CB -0.090 29.348 29.460 -0.038 0.000 1.119 58 W HN 0.340 nan 8.180 nan 0.000 0.542 59 A N 0.826 123.750 122.820 0.172 0.000 1.865 59 A HA -0.240 4.082 4.320 0.004 0.000 0.217 59 A C 1.924 179.422 177.584 -0.142 0.000 1.191 59 A CA 2.116 54.149 52.037 -0.006 0.000 0.623 59 A CB -0.844 18.223 19.000 0.112 0.000 0.826 59 A HN 0.350 nan 8.150 nan 0.000 0.444 60 K N -0.648 119.709 120.400 -0.071 0.000 2.281 60 K HA -0.119 4.203 4.320 0.004 0.000 0.203 60 K C 1.955 178.477 176.600 -0.130 0.000 1.046 60 K CA 1.190 57.430 56.287 -0.079 0.000 0.938 60 K CB -0.038 32.441 32.500 -0.035 0.000 0.737 60 K HN 0.430 nan 8.250 nan 0.000 0.458 61 Q N -0.055 119.626 119.800 -0.198 0.000 2.398 61 Q HA -0.024 4.319 4.340 0.004 0.000 0.204 61 Q C 1.620 177.428 176.000 -0.319 0.000 0.932 61 Q CA 0.791 56.456 55.803 -0.230 0.000 0.916 61 Q CB 0.546 29.147 28.738 -0.228 0.000 1.024 61 Q HN 0.333 nan 8.270 nan 0.000 0.504 62 Q N -0.125 119.414 119.800 -0.436 0.000 2.302 62 Q HA 0.078 4.421 4.340 0.004 0.000 0.202 62 Q C 0.979 176.832 176.000 -0.245 0.000 0.936 62 Q CA 0.432 55.973 55.803 -0.437 0.000 0.886 62 Q CB 0.722 29.059 28.738 -0.668 0.000 0.986 62 Q HN 0.265 nan 8.270 nan 0.000 0.487 63 S N -0.990 114.598 115.700 -0.188 0.000 2.611 63 S HA 0.395 4.867 4.470 0.004 0.000 0.268 63 S C -0.389 174.160 174.600 -0.086 0.000 1.156 63 S CA -0.830 57.300 58.200 -0.116 0.000 0.817 63 S CB 0.692 63.836 63.200 -0.095 0.000 1.122 63 S HN -0.010 nan 8.310 nan 0.000 0.466 64 N N 0.683 119.347 118.700 -0.061 0.000 2.203 64 N HA 0.175 4.917 4.740 0.004 0.000 0.207 64 N C -1.000 174.490 175.510 -0.032 0.000 1.130 64 N CA 0.038 53.062 53.050 -0.045 0.000 0.861 64 N CB 0.211 38.675 38.487 -0.038 0.000 1.005 64 N HN 0.704 nan 8.380 nan 0.000 0.507 65 D N 1.035 121.415 120.400 -0.033 0.000 2.313 65 D HA 0.134 4.777 4.640 0.004 0.000 0.239 65 D C 1.189 177.479 176.300 -0.017 0.000 1.142 65 D CA -0.293 53.694 54.000 -0.022 0.000 0.847 65 D CB 1.130 41.918 40.800 -0.021 0.000 1.082 65 D HN -0.105 nan 8.370 nan 0.000 0.480 66 R N 3.132 123.627 120.500 -0.010 0.000 2.105 66 R HA -0.186 4.157 4.340 0.004 0.000 0.239 66 R C 1.644 177.945 176.300 0.002 0.000 1.135 66 R CA 1.491 57.589 56.100 -0.003 0.000 0.967 66 R CB -0.023 30.277 30.300 -0.000 0.000 0.861 66 R HN 0.552 nan 8.270 nan 0.000 0.442 67 A N 0.511 123.332 122.820 0.002 0.000 1.877 67 A HA -0.234 4.089 4.320 0.004 0.000 0.216 67 A C 2.050 179.640 177.584 0.009 0.000 1.186 67 A CA 1.452 53.493 52.037 0.007 0.000 0.620 67 A CB -0.579 18.425 19.000 0.006 0.000 0.822 67 A HN 0.473 nan 8.150 nan 0.000 0.443 68 Q N -0.847 118.954 119.800 0.002 0.000 2.119 68 Q HA -0.214 4.129 4.340 0.004 0.000 0.201 68 Q C 2.254 178.259 176.000 0.008 0.000 0.972 68 Q CA 1.525 57.329 55.803 0.003 0.000 0.847 68 Q CB -0.119 28.611 28.738 -0.013 0.000 0.903 68 Q HN 0.801 nan 8.270 nan 0.000 0.433 69 Q N 0.031 119.832 119.800 0.001 0.000 2.096 69 Q HA -0.167 4.175 4.340 0.004 0.000 0.204 69 Q C 2.066 178.087 176.000 0.034 0.000 0.982 69 Q CA 1.425 57.233 55.803 0.009 0.000 0.850 69 Q CB -0.058 28.678 28.738 -0.002 0.000 0.901 69 Q HN 0.461 nan 8.270 nan 0.000 0.422 70 I N -0.230 120.357 120.570 0.028 0.000 2.252 70 I HA -0.240 3.933 4.170 0.004 0.000 0.245 70 I C 2.116 178.257 176.117 0.040 0.000 1.102 70 I CA 0.789 62.109 61.300 0.033 0.000 1.385 70 I CB -0.171 37.844 38.000 0.025 0.000 1.064 70 I HN 0.046 nan 8.210 nan 0.000 0.414 71 V N 0.460 120.398 119.914 0.040 0.000 2.379 71 V HA -0.238 3.884 4.120 0.004 0.000 0.245 71 V C 2.016 178.151 176.094 0.068 0.000 1.044 71 V CA 1.779 64.106 62.300 0.044 0.000 1.036 71 V CB -0.578 31.267 31.823 0.037 0.000 0.664 71 V HN 0.356 nan 8.190 nan 0.000 0.453 72 D N 0.492 120.950 120.400 0.096 0.000 2.144 72 D HA -0.083 4.560 4.640 0.004 0.000 0.200 72 D C 2.192 178.624 176.300 0.219 0.000 0.978 72 D CA 1.598 55.716 54.000 0.196 0.000 0.833 72 D CB -0.187 40.730 40.800 0.195 0.000 0.961 72 D HN 0.426 nan 8.370 nan 0.000 0.470 73 A N 0.369 123.278 122.820 0.148 0.000 1.929 73 A HA -0.111 4.211 4.320 0.004 0.000 0.216 73 A C 2.311 179.924 177.584 0.047 0.000 1.176 73 A CA 2.171 54.277 52.037 0.115 0.000 0.628 73 A CB -0.823 18.230 19.000 0.089 0.000 0.816 73 A HN 0.367 nan 8.150 nan 0.000 0.444 74 T N -2.226 112.350 114.554 0.036 0.000 2.857 74 T HA -0.119 4.234 4.350 0.004 0.000 0.266 74 T C 1.344 176.033 174.700 -0.017 0.000 1.048 74 T CA 1.438 63.544 62.100 0.010 0.000 1.139 74 T CB -0.386 68.491 68.868 0.016 0.000 0.874 74 T HN 0.306 nan 8.240 nan 0.000 0.455 75 D N 1.349 121.741 120.400 -0.013 0.000 2.097 75 D HA 0.002 4.644 4.640 0.004 0.000 0.197 75 D C 2.141 178.356 176.300 -0.142 0.000 0.984 75 D CA 1.088 55.054 54.000 -0.056 0.000 0.826 75 D CB -0.309 40.475 40.800 -0.025 0.000 0.973 75 D HN 0.304 nan 8.370 nan 0.000 0.460 76 K N 0.622 120.930 120.400 -0.153 0.000 2.063 76 K HA -0.112 4.211 4.320 0.004 0.000 0.208 76 K C 1.938 178.391 176.600 -0.245 0.000 1.048 76 K CA 0.503 56.607 56.287 -0.305 0.000 0.928 76 K CB -0.568 31.740 32.500 -0.321 0.000 0.713 76 K HN 0.041 nan 8.250 nan 0.000 0.442 77 L N 0.226 121.367 121.223 -0.136 0.000 2.046 77 L HA -0.032 4.311 4.340 0.004 0.000 0.208 77 L C 2.016 178.814 176.870 -0.119 0.000 1.077 77 L CA 2.190 56.965 54.840 -0.107 0.000 0.747 77 L CB -1.015 41.018 42.059 -0.044 0.000 0.896 77 L HN 0.211 nan 8.230 nan 0.000 0.432 78 A N -1.278 121.474 122.820 -0.114 0.000 1.898 78 A HA -0.116 4.207 4.320 0.004 0.000 0.216 78 A C 2.233 179.726 177.584 -0.152 0.000 1.181 78 A CA 1.868 53.848 52.037 -0.095 0.000 0.620 78 A CB -0.987 17.969 19.000 -0.074 0.000 0.819 78 A HN 0.303 nan 8.150 nan 0.000 0.442 79 V N 0.785 120.519 119.914 -0.301 0.000 2.453 79 V HA -0.197 3.926 4.120 0.004 0.000 0.247 79 V C 2.207 178.072 176.094 -0.382 0.000 1.048 79 V CA 1.955 63.915 62.300 -0.567 0.000 1.049 79 V CB -0.947 30.376 31.823 -0.834 0.000 0.672 79 V HN 0.519 nan 8.190 nan 0.000 0.457 80 N N 0.353 118.875 118.700 -0.296 0.000 2.142 80 N HA -0.036 4.707 4.740 0.004 0.000 0.186 80 N C 1.718 177.104 175.510 -0.206 0.000 1.023 80 N CA 1.397 54.301 53.050 -0.243 0.000 0.852 80 N CB -0.289 38.061 38.487 -0.228 0.000 0.998 80 N HN 0.421 nan 8.380 nan 0.000 0.424 81 I N 0.138 120.598 120.570 -0.184 0.000 2.394 81 I HA -0.118 4.055 4.170 0.004 0.000 0.251 81 I C 2.222 178.299 176.117 -0.068 0.000 1.136 81 I CA 0.992 62.188 61.300 -0.173 0.000 1.425 81 I CB -0.397 37.561 38.000 -0.070 0.000 1.079 81 I HN 0.141 nan 8.210 nan 0.000 0.425 82 G N 0.724 109.521 108.800 -0.004 0.000 2.421 82 G HA2 -0.159 3.804 3.960 0.004 0.000 0.217 82 G HA3 -0.159 3.804 3.960 0.004 0.000 0.217 82 G C 1.531 176.497 174.900 0.110 0.000 1.143 82 G CA 0.234 45.406 45.100 0.119 0.000 0.784 82 G HN 0.123 nan 8.290 nan 0.000 0.541 83 L N 0.825 122.078 121.223 0.050 0.000 2.056 83 L HA 0.033 4.375 4.340 0.004 0.000 0.207 83 L C 2.724 179.579 176.870 -0.024 0.000 1.078 83 L CA 1.246 56.098 54.840 0.020 0.000 0.749 83 L CB -0.642 41.384 42.059 -0.055 0.000 0.901 83 L HN 0.148 nan 8.230 nan 0.000 0.433 84 E N -0.459 119.699 120.200 -0.070 0.000 2.110 84 E HA -0.153 4.199 4.350 0.004 0.000 0.193 84 E C 2.381 178.966 176.600 -0.026 0.000 0.988 84 E CA 1.110 57.465 56.400 -0.075 0.000 0.804 84 E CB -0.178 29.426 29.700 -0.160 0.000 0.745 84 E HN 0.477 nan 8.360 nan 0.000 0.458 85 I N 0.731 121.297 120.570 -0.006 0.000 2.252 85 I HA -0.228 3.945 4.170 0.004 0.000 0.245 85 I C 2.359 178.482 176.117 0.011 0.000 1.102 85 I CA 0.673 61.984 61.300 0.020 0.000 1.385 85 I CB -0.221 37.801 38.000 0.036 0.000 1.064 85 I HN 0.024 nan 8.210 nan 0.000 0.414 86 L N 0.557 121.784 121.223 0.006 0.000 2.265 86 L HA -0.193 4.150 4.340 0.004 0.000 0.215 86 L C 2.258 179.124 176.870 -0.007 0.000 1.117 86 L CA 1.267 56.104 54.840 -0.006 0.000 0.782 86 L CB -0.449 41.604 42.059 -0.010 0.000 0.914 86 L HN 0.205 nan 8.230 nan 0.000 0.441 87 K N -0.154 120.243 120.400 -0.005 0.000 2.365 87 K HA -0.018 4.305 4.320 0.004 0.000 0.199 87 K C 1.565 178.164 176.600 -0.002 0.000 1.045 87 K CA 0.784 57.067 56.287 -0.007 0.000 0.962 87 K CB 0.165 32.659 32.500 -0.011 0.000 0.759 87 K HN 0.325 nan 8.250 nan 0.000 0.469 88 L N 0.227 121.452 121.223 0.004 0.000 2.731 88 L HA 0.154 4.496 4.340 0.004 0.000 0.240 88 L C 0.081 176.958 176.870 0.011 0.000 1.120 88 L CA -0.412 54.433 54.840 0.008 0.000 0.913 88 L CB 0.908 42.976 42.059 0.016 0.000 1.213 88 L HN -0.112 nan 8.230 nan 0.000 0.515 89 V N -3.639 116.280 119.914 0.008 0.000 2.604 89 V HA 0.478 4.601 4.120 0.004 0.000 0.305 89 V C -2.001 174.093 176.094 0.000 0.000 1.043 89 V CA -1.410 60.895 62.300 0.009 0.000 0.888 89 V CB 1.704 33.536 31.823 0.014 0.000 0.995 89 V HN -0.131 nan 8.190 nan 0.000 0.429 90 P HA 0.175 nan 4.420 nan 0.000 0.231 90 P C 0.811 178.107 177.300 -0.006 0.000 1.168 90 P CA 1.052 64.151 63.100 -0.002 0.000 0.779 90 P CB 0.528 32.231 31.700 0.004 0.000 0.844 91 G N 0.382 109.180 108.800 -0.004 0.000 3.182 91 G HA2 0.324 4.287 3.960 0.004 0.000 0.167 91 G HA3 0.324 4.287 3.960 0.004 0.000 0.167 91 G C -0.056 174.821 174.900 -0.037 0.000 1.537 91 G CA -0.478 44.617 45.100 -0.009 0.000 1.046 91 G HN 0.030 nan 8.290 nan 0.000 0.580 92 R N -1.225 119.252 120.500 -0.039 0.000 2.758 92 R HA 0.604 4.947 4.340 0.004 0.000 0.265 92 R C -1.321 174.936 176.300 -0.071 0.000 1.016 92 R CA -0.651 55.398 56.100 -0.084 0.000 1.040 92 R CB 1.988 32.224 30.300 -0.107 0.000 1.152 92 R HN 0.341 nan 8.270 nan 0.000 0.503 93 I N -0.202 120.296 120.570 -0.119 0.000 2.509 93 I HA 0.271 4.443 4.170 0.004 0.000 0.293 93 I C -0.932 175.127 176.117 -0.097 0.000 1.020 93 I CA -0.051 61.197 61.300 -0.086 0.000 1.088 93 I CB 2.257 40.204 38.000 -0.088 0.000 1.267 93 I HN 0.401 nan 8.210 nan 0.000 0.430 94 S N 4.599 120.277 115.700 -0.037 0.000 2.433 94 S HA 0.626 5.099 4.470 0.004 0.000 0.310 94 S C -0.550 174.051 174.600 0.001 0.000 1.097 94 S CA -0.423 57.763 58.200 -0.024 0.000 1.103 94 S CB 0.808 64.010 63.200 0.003 0.000 0.992 94 S HN 0.688 nan 8.310 nan 0.000 0.469 95 T N 2.955 117.518 114.554 0.014 0.000 2.792 95 T HA 0.341 4.694 4.350 0.004 0.000 0.280 95 T C -0.438 174.268 174.700 0.010 0.000 0.990 95 T CA -0.613 61.514 62.100 0.045 0.000 0.960 95 T CB 1.441 70.407 68.868 0.164 0.000 0.939 95 T HN 0.589 nan 8.240 nan 0.000 0.439 96 E N 2.604 122.786 120.200 -0.030 0.000 2.249 96 E HA 0.464 4.817 4.350 0.004 0.000 0.280 96 E C 0.332 176.908 176.600 -0.040 0.000 1.016 96 E CA -0.850 55.520 56.400 -0.050 0.000 0.830 96 E CB 0.882 30.506 29.700 -0.126 0.000 1.081 96 E HN 0.540 nan 8.360 nan 0.000 0.395 97 V N 1.548 121.450 119.914 -0.020 0.000 3.185 97 V HA 0.098 4.220 4.120 0.004 0.000 0.305 97 V C 0.488 176.577 176.094 -0.009 0.000 1.090 97 V CA -0.818 61.475 62.300 -0.011 0.000 1.107 97 V CB 0.969 32.788 31.823 -0.006 0.000 1.061 97 V HN 0.724 nan 8.190 nan 0.000 0.480 98 D N 1.968 122.369 120.400 0.002 0.000 2.502 98 D HA 0.125 4.767 4.640 0.004 0.000 0.249 98 D C 1.094 177.412 176.300 0.030 0.000 1.188 98 D CA 0.870 54.880 54.000 0.016 0.000 0.890 98 D CB 1.359 42.172 40.800 0.022 0.000 1.140 98 D HN 0.904 nan 8.370 nan 0.000 0.505 99 A N 5.308 128.163 122.820 0.059 0.000 2.070 99 A HA -0.170 4.153 4.320 0.004 0.000 0.220 99 A C 2.036 179.654 177.584 0.057 0.000 1.159 99 A CA 0.920 53.005 52.037 0.081 0.000 0.656 99 A CB -0.142 18.968 19.000 0.183 0.000 0.800 99 A HN 0.684 nan 8.150 nan 0.000 0.453 100 R N -0.543 119.997 120.500 0.068 0.000 2.285 100 R HA 0.040 4.383 4.340 0.004 0.000 0.213 100 R C 0.783 177.129 176.300 0.076 0.000 1.068 100 R CA 0.822 56.970 56.100 0.080 0.000 1.004 100 R CB -0.299 30.045 30.300 0.072 0.000 0.873 100 R HN 0.519 nan 8.270 nan 0.000 0.467 101 L N -0.343 120.906 121.223 0.043 0.000 2.667 101 L HA 0.160 4.503 4.340 0.004 0.000 0.232 101 L C 1.387 178.252 176.870 -0.008 0.000 1.138 101 L CA -0.062 54.799 54.840 0.034 0.000 0.921 101 L CB 0.371 42.442 42.059 0.021 0.000 1.180 101 L HN 0.009 nan 8.230 nan 0.000 0.487 102 S N -0.162 115.488 115.700 -0.083 0.000 2.440 102 S HA -0.159 4.314 4.470 0.004 0.000 0.240 102 S C 1.014 175.385 174.600 -0.383 0.000 1.014 102 S CA 1.463 59.495 58.200 -0.280 0.000 0.980 102 S CB -0.266 62.649 63.200 -0.475 0.000 0.775 102 S HN 0.474 nan 8.310 nan 0.000 0.499 103 Y N 0.483 120.807 120.300 0.039 0.000 2.681 103 Y HA 0.413 4.966 4.550 0.005 0.000 0.267 103 Y C 0.138 176.063 175.900 0.041 0.000 1.166 103 Y CA -0.930 57.198 58.100 0.047 0.000 1.209 103 Y CB 0.436 38.926 38.460 0.050 0.000 1.161 103 Y HN 0.034 nan 8.280 nan 0.000 0.534 104 D N -0.620 119.852 120.400 0.120 0.000 2.469 104 D HA 0.183 4.825 4.640 0.004 0.000 0.251 104 D C 0.695 177.016 176.300 0.035 0.000 1.173 104 D CA 0.027 54.077 54.000 0.083 0.000 0.882 104 D CB 1.659 42.503 40.800 0.073 0.000 1.129 104 D HN 0.039 nan 8.370 nan 0.000 0.549 105 T N 2.352 116.924 114.554 0.029 0.000 2.674 105 T HA -0.133 4.219 4.350 0.004 0.000 0.265 105 T C 1.371 176.065 174.700 -0.009 0.000 1.039 105 T CA 1.007 63.101 62.100 -0.009 0.000 1.150 105 T CB 0.222 69.080 68.868 -0.016 0.000 0.864 105 T HN 0.337 nan 8.240 nan 0.000 0.427 106 E N 1.276 121.480 120.200 0.006 0.000 2.110 106 E HA 0.054 4.407 4.350 0.004 0.000 0.193 106 E C 2.356 178.959 176.600 0.006 0.000 0.988 106 E CA 1.060 57.462 56.400 0.004 0.000 0.804 106 E CB -0.684 29.023 29.700 0.011 0.000 0.745 106 E HN 0.508 nan 8.360 nan 0.000 0.458 107 A N 0.263 123.091 122.820 0.013 0.000 1.968 107 A HA -0.083 4.239 4.320 0.004 0.000 0.217 107 A C 2.409 179.997 177.584 0.006 0.000 1.169 107 A CA 1.511 53.556 52.037 0.014 0.000 0.638 107 A CB -0.342 18.673 19.000 0.024 0.000 0.812 107 A HN 0.177 nan 8.150 nan 0.000 0.446 108 S N -0.211 115.488 115.700 -0.003 0.000 2.383 108 S HA -0.043 4.429 4.470 0.004 0.000 0.227 108 S C 1.775 176.365 174.600 -0.017 0.000 1.026 108 S CA 1.228 59.420 58.200 -0.014 0.000 0.981 108 S CB -0.401 62.780 63.200 -0.031 0.000 0.818 108 S HN 0.554 nan 8.310 nan 0.000 0.472 109 I N 1.622 122.181 120.570 -0.018 0.000 2.252 109 I HA -0.198 3.974 4.170 0.004 0.000 0.245 109 I C 2.689 178.802 176.117 -0.008 0.000 1.102 109 I CA 1.064 62.352 61.300 -0.019 0.000 1.385 109 I CB -0.484 37.504 38.000 -0.021 0.000 1.064 109 I HN 0.257 nan 8.210 nan 0.000 0.414 110 A N 0.713 123.533 122.820 -0.001 0.000 1.877 110 A HA -0.275 4.048 4.320 0.004 0.000 0.216 110 A C 2.279 179.868 177.584 0.009 0.000 1.186 110 A CA 2.052 54.092 52.037 0.006 0.000 0.620 110 A CB -0.495 18.511 19.000 0.009 0.000 0.822 110 A HN 0.217 nan 8.150 nan 0.000 0.443 111 K N 0.056 120.460 120.400 0.008 0.000 2.097 111 K HA 0.038 4.361 4.320 0.004 0.000 0.206 111 K C 1.979 178.585 176.600 0.010 0.000 1.049 111 K CA 1.528 57.822 56.287 0.010 0.000 0.933 111 K CB -0.569 31.936 32.500 0.009 0.000 0.717 111 K HN 0.353 nan 8.250 nan 0.000 0.442 112 A N 0.709 123.531 122.820 0.004 0.000 1.898 112 A HA -0.158 4.165 4.320 0.004 0.000 0.216 112 A C 1.932 179.524 177.584 0.013 0.000 1.181 112 A CA 1.741 53.781 52.037 0.005 0.000 0.620 112 A CB -0.400 18.594 19.000 -0.009 0.000 0.819 112 A HN 0.324 nan 8.150 nan 0.000 0.442 113 K N -1.005 119.400 120.400 0.009 0.000 2.211 113 K HA -0.130 4.193 4.320 0.004 0.000 0.203 113 K C 2.276 178.891 176.600 0.024 0.000 1.050 113 K CA 1.338 57.633 56.287 0.013 0.000 0.945 113 K CB -0.076 32.429 32.500 0.008 0.000 0.732 113 K HN 0.343 nan 8.250 nan 0.000 0.451 114 R N 1.426 121.941 120.500 0.024 0.000 2.062 114 R HA -0.018 4.325 4.340 0.004 0.000 0.229 114 R C 1.895 178.209 176.300 0.023 0.000 1.128 114 R CA 1.226 57.344 56.100 0.030 0.000 0.960 114 R CB -0.497 29.822 30.300 0.031 0.000 0.855 114 R HN 0.096 nan 8.270 nan 0.000 0.432 115 L N 0.018 121.256 121.223 0.024 0.000 2.083 115 L HA -0.144 4.198 4.340 0.004 0.000 0.209 115 L C 2.144 179.082 176.870 0.113 0.000 1.083 115 L CA 0.764 55.621 54.840 0.028 0.000 0.752 115 L CB -0.428 41.669 42.059 0.063 0.000 0.899 115 L HN 0.218 nan 8.230 nan 0.000 0.433 116 I N 0.321 120.957 120.570 0.111 0.000 2.315 116 I HA -0.279 3.894 4.170 0.004 0.000 0.248 116 I C 2.561 178.736 176.117 0.096 0.000 1.117 116 I CA 1.444 62.817 61.300 0.122 0.000 1.404 116 I CB -0.790 37.236 38.000 0.045 0.000 1.071 116 I HN 0.307 nan 8.210 nan 0.000 0.419 117 K N 1.159 121.592 120.400 0.054 0.000 2.057 117 K HA -0.136 4.187 4.320 0.004 0.000 0.207 117 K C 2.170 178.784 176.600 0.023 0.000 1.049 117 K CA 1.140 57.452 56.287 0.043 0.000 0.931 117 K CB -0.030 32.497 32.500 0.045 0.000 0.714 117 K HN 0.226 nan 8.250 nan 0.000 0.440 118 L N -0.191 121.013 121.223 -0.031 0.000 2.083 118 L HA -0.184 4.159 4.340 0.004 0.000 0.209 118 L C 2.213 178.964 176.870 -0.198 0.000 1.083 118 L CA 1.279 56.017 54.840 -0.171 0.000 0.752 118 L CB -0.579 41.291 42.059 -0.315 0.000 0.899 118 L HN 0.235 nan 8.230 nan 0.000 0.433 119 Y N 0.609 120.849 120.300 -0.100 0.000 2.200 119 Y HA -0.162 4.391 4.550 0.005 0.000 0.290 119 Y C 2.560 178.416 175.900 -0.074 0.000 1.137 119 Y CA 1.192 59.234 58.100 -0.096 0.000 1.163 119 Y CB -0.387 38.024 38.460 -0.082 0.000 0.988 119 Y HN 0.244 nan 8.280 nan 0.000 0.518 120 N N 0.047 118.812 118.700 0.109 0.000 2.244 120 N HA -0.149 4.594 4.740 0.004 0.000 0.183 120 N C 1.169 176.696 175.510 0.029 0.000 1.016 120 N CA 1.397 54.479 53.050 0.053 0.000 0.866 120 N CB -0.401 38.110 38.487 0.040 0.000 0.980 120 N HN 0.331 nan 8.380 nan 0.000 0.430 121 D N 0.185 120.592 120.400 0.012 0.000 2.264 121 D HA 0.001 4.643 4.640 0.004 0.000 0.208 121 D C 1.150 177.440 176.300 -0.018 0.000 0.966 121 D CA 0.553 54.558 54.000 0.008 0.000 0.864 121 D CB -0.050 40.758 40.800 0.014 0.000 0.933 121 D HN 0.246 nan 8.370 nan 0.000 0.499 122 A N -0.777 122.020 122.820 -0.039 0.000 2.345 122 A HA 0.492 4.815 4.320 0.004 0.000 0.225 122 A C 1.738 179.319 177.584 -0.005 0.000 1.243 122 A CA 0.829 52.840 52.037 -0.044 0.000 0.875 122 A CB -0.003 18.950 19.000 -0.079 0.000 0.929 122 A HN 0.198 nan 8.150 nan 0.000 0.502 123 G N -0.716 108.089 108.800 0.009 0.000 2.199 123 G HA2 -0.197 3.765 3.960 0.004 0.000 0.254 123 G HA3 -0.197 3.765 3.960 0.004 0.000 0.254 123 G C 0.075 174.982 174.900 0.011 0.000 0.982 123 G CA 0.181 45.286 45.100 0.009 0.000 0.632 123 G HN 0.336 nan 8.290 nan 0.000 0.529 124 I N 2.678 123.266 120.570 0.031 0.000 2.416 124 I HA 0.376 4.549 4.170 0.004 0.000 0.288 124 I C 1.315 177.427 176.117 -0.009 0.000 1.051 124 I CA -0.164 61.145 61.300 0.015 0.000 1.375 124 I CB 0.726 38.759 38.000 0.055 0.000 1.407 124 I HN 0.421 nan 8.210 nan 0.000 0.516 125 S N 5.043 120.717 115.700 -0.042 0.000 2.652 125 S HA 0.288 4.760 4.470 0.004 0.000 0.270 125 S C 0.914 175.456 174.600 -0.097 0.000 1.243 125 S CA -0.709 57.460 58.200 -0.053 0.000 0.999 125 S CB 0.955 64.128 63.200 -0.045 0.000 0.973 125 S HN 0.531 nan 8.310 nan 0.000 0.544 126 N N 1.831 120.476 118.700 -0.091 0.000 2.348 126 N HA -0.116 4.626 4.740 0.004 0.000 0.185 126 N C 1.024 176.432 175.510 -0.171 0.000 1.019 126 N CA 1.423 54.397 53.050 -0.127 0.000 0.880 126 N CB -0.555 37.873 38.487 -0.097 0.000 0.965 126 N HN 0.864 nan 8.380 nan 0.000 0.437 127 D N -0.406 119.907 120.400 -0.144 0.000 2.378 127 D HA -0.080 4.563 4.640 0.004 0.000 0.227 127 D C 1.031 177.222 176.300 -0.180 0.000 1.012 127 D CA 0.530 54.433 54.000 -0.163 0.000 0.905 127 D CB -0.028 40.710 40.800 -0.102 0.000 0.895 127 D HN 0.129 nan 8.370 nan 0.000 0.532 128 R N -0.206 120.180 120.500 -0.189 0.000 2.397 128 R HA 0.346 4.688 4.340 0.004 0.000 0.241 128 R C 0.103 176.240 176.300 -0.271 0.000 0.914 128 R CA -0.152 55.832 56.100 -0.193 0.000 1.071 128 R CB 0.881 31.086 30.300 -0.158 0.000 1.116 128 R HN 0.266 nan 8.270 nan 0.000 0.524 129 I N 0.804 121.183 120.570 -0.319 0.000 2.646 129 I HA 0.368 4.541 4.170 0.004 0.000 0.299 129 I C -0.425 175.518 176.117 -0.290 0.000 1.036 129 I CA -0.754 60.322 61.300 -0.374 0.000 1.074 129 I CB 2.239 39.937 38.000 -0.503 0.000 1.258 129 I HN -0.304 nan 8.210 nan 0.000 0.430 130 L N 5.732 126.820 121.223 -0.224 0.000 2.372 130 L HA 0.500 4.843 4.340 0.004 0.000 0.274 130 L C -0.448 176.366 176.870 -0.094 0.000 0.988 130 L CA -0.652 54.094 54.840 -0.155 0.000 0.833 130 L CB 1.491 43.494 42.059 -0.094 0.000 1.236 130 L HN 0.402 nan 8.230 nan 0.000 0.410 134 A N 0.598 123.403 122.820 -0.025 0.000 2.462 134 A HA 0.486 4.809 4.320 0.004 0.000 0.243 134 A C 0.657 178.193 177.584 -0.080 0.000 1.076 134 A CA 0.026 52.036 52.037 -0.045 0.000 0.773 134 A CB 0.254 19.208 19.000 -0.076 0.000 1.010 134 A HN 0.660 nan 8.150 nan 0.000 0.493 135 S N 1.795 117.455 115.700 -0.067 0.000 3.227 135 S HA 0.151 4.623 4.470 0.004 0.000 0.249 135 S C 0.896 175.481 174.600 -0.026 0.000 1.322 135 S CA 0.346 58.512 58.200 -0.057 0.000 1.253 135 S CB -1.206 61.973 63.200 -0.036 0.000 1.076 135 S HN 0.969 nan 8.310 nan 0.000 0.471 136 T N -1.876 112.641 114.554 -0.062 0.000 2.824 136 T HA 0.185 4.538 4.350 0.004 0.000 0.277 136 T C 0.961 175.648 174.700 -0.020 0.000 0.975 136 T CA -0.909 61.203 62.100 0.019 0.000 0.966 136 T CB 0.722 69.547 68.868 -0.071 0.000 1.054 136 T HN 0.540 nan 8.240 nan 0.000 0.533 137 W N 0.809 122.013 121.300 -0.159 0.000 2.363 137 W HA -0.180 4.482 4.660 0.005 0.000 0.296 137 W C 1.697 178.094 176.519 -0.204 0.000 1.212 137 W CA 1.468 58.580 57.345 -0.388 0.000 1.260 137 W CB -0.244 29.049 29.460 -0.278 0.000 1.131 137 W HN 0.714 nan 8.180 nan 0.000 0.530 138 Q N -0.075 119.740 119.800 0.025 0.000 2.119 138 Q HA -0.056 4.286 4.340 0.004 0.000 0.201 138 Q C 2.546 178.454 176.000 -0.153 0.000 0.972 138 Q CA 2.179 57.953 55.803 -0.047 0.000 0.847 138 Q CB -1.237 27.548 28.738 0.078 0.000 0.903 138 Q HN 0.331 nan 8.270 nan 0.000 0.433 139 G N 0.119 108.824 108.800 -0.157 0.000 2.408 139 G HA2 -0.176 3.787 3.960 0.004 0.000 0.217 139 G HA3 -0.176 3.787 3.960 0.004 0.000 0.217 139 G C 1.400 176.174 174.900 -0.209 0.000 1.150 139 G CA 0.520 45.526 45.100 -0.158 0.000 0.776 139 G HN 0.296 nan 8.290 nan 0.000 0.542 140 I N 0.181 120.566 120.570 -0.307 0.000 2.252 140 I HA -0.115 4.058 4.170 0.004 0.000 0.245 140 I C 2.896 178.756 176.117 -0.429 0.000 1.102 140 I CA 0.727 61.795 61.300 -0.386 0.000 1.385 140 I CB -0.102 37.572 38.000 -0.543 0.000 1.064 140 I HN 0.017 nan 8.210 nan 0.000 0.414 141 R N 0.844 121.025 120.500 -0.532 0.000 2.148 141 R HA -0.034 4.309 4.340 0.004 0.000 0.227 141 R C 2.280 178.432 176.300 -0.247 0.000 1.103 141 R CA 1.324 57.159 56.100 -0.442 0.000 0.983 141 R CB -0.636 29.384 30.300 -0.465 0.000 0.874 141 R HN 0.369 nan 8.270 nan 0.000 0.451 142 A N 1.354 124.053 122.820 -0.200 0.000 1.873 142 A HA -0.017 4.305 4.320 0.004 0.000 0.215 142 A C 2.412 179.927 177.584 -0.115 0.000 1.186 142 A CA 1.592 53.553 52.037 -0.125 0.000 0.616 142 A CB -0.560 18.380 19.000 -0.099 0.000 0.823 142 A HN 0.309 nan 8.150 nan 0.000 0.442 143 A N -0.263 122.478 122.820 -0.131 0.000 1.902 143 A HA -0.208 4.115 4.320 0.004 0.000 0.217 143 A C 2.019 179.543 177.584 -0.100 0.000 1.181 143 A CA 1.914 53.889 52.037 -0.103 0.000 0.623 143 A CB -0.588 18.350 19.000 -0.104 0.000 0.818 143 A HN 0.692 nan 8.150 nan 0.000 0.443 144 E N -0.871 119.245 120.200 -0.139 0.000 2.085 144 E HA -0.307 4.046 4.350 0.004 0.000 0.194 144 E C 2.161 178.709 176.600 -0.087 0.000 0.994 144 E CA 1.606 57.932 56.400 -0.123 0.000 0.801 144 E CB -0.119 29.480 29.700 -0.169 0.000 0.743 144 E HN 0.617 nan 8.360 nan 0.000 0.453 145 Q N 0.525 120.272 119.800 -0.088 0.000 2.083 145 Q HA -0.079 4.264 4.340 0.004 0.000 0.198 145 Q C 2.122 178.093 176.000 -0.047 0.000 0.969 145 Q CA 1.328 57.093 55.803 -0.062 0.000 0.838 145 Q CB -0.214 28.487 28.738 -0.061 0.000 0.900 145 Q HN 0.396 nan 8.270 nan 0.000 0.436 146 L N 0.402 121.595 121.223 -0.050 0.000 2.046 146 L HA -0.176 4.167 4.340 0.004 0.000 0.208 146 L C 2.356 179.207 176.870 -0.032 0.000 1.077 146 L CA 1.345 56.162 54.840 -0.039 0.000 0.747 146 L CB -0.509 41.525 42.059 -0.042 0.000 0.896 146 L HN 0.246 nan 8.230 nan 0.000 0.432 147 E N 0.508 120.691 120.200 -0.029 0.000 2.118 147 E HA -0.231 4.122 4.350 0.004 0.000 0.195 147 E C 2.102 178.696 176.600 -0.011 0.000 0.992 147 E CA 1.196 57.590 56.400 -0.011 0.000 0.804 147 E CB -0.142 29.558 29.700 -0.000 0.000 0.741 147 E HN 0.502 nan 8.360 nan 0.000 0.458 148 K N 0.562 120.951 120.400 -0.019 0.000 2.283 148 K HA -0.087 4.235 4.320 0.004 0.000 0.202 148 K C 1.478 178.070 176.600 -0.014 0.000 1.048 148 K CA 0.749 57.027 56.287 -0.016 0.000 0.948 148 K CB 0.061 32.548 32.500 -0.021 0.000 0.742 148 K HN 0.136 nan 8.250 nan 0.000 0.458 149 E N -0.506 119.683 120.200 -0.018 0.000 2.444 149 E HA 0.077 4.429 4.350 0.004 0.000 0.191 149 E C 0.479 177.068 176.600 -0.019 0.000 1.041 149 E CA 0.119 56.508 56.400 -0.017 0.000 0.883 149 E CB 0.790 30.479 29.700 -0.018 0.000 1.024 149 E HN 0.418 nan 8.360 nan 0.000 0.470 150 G N 1.651 110.439 108.800 -0.021 0.000 2.157 150 G HA2 -0.278 3.685 3.960 0.004 0.000 0.248 150 G HA3 -0.278 3.685 3.960 0.004 0.000 0.248 150 G C 0.152 175.023 174.900 -0.048 0.000 0.979 150 G CA -0.191 44.892 45.100 -0.029 0.000 0.650 150 G HN 0.250 nan 8.290 nan 0.000 0.529 151 I N 1.622 122.164 120.570 -0.047 0.000 2.330 151 I HA 0.284 4.457 4.170 0.004 0.000 0.289 151 I C -0.216 175.857 176.117 -0.074 0.000 1.001 151 I CA -0.966 60.295 61.300 -0.065 0.000 1.193 151 I CB 1.056 39.028 38.000 -0.047 0.000 1.345 151 I HN -0.020 nan 8.210 nan 0.000 0.461 152 N N 5.536 124.157 118.700 -0.132 0.000 2.529 152 N HA 0.356 5.099 4.740 0.004 0.000 0.278 152 N C -0.927 174.524 175.510 -0.098 0.000 1.146 152 N CA -0.253 52.705 53.050 -0.153 0.000 0.980 152 N CB 1.652 39.865 38.487 -0.457 0.000 1.124 152 N HN 0.494 nan 8.380 nan 0.000 0.458 153 C N 1.090 120.389 119.300 -0.003 0.000 2.614 153 C HA 0.422 4.885 4.460 0.004 0.000 0.320 153 C C 0.418 175.448 174.990 0.067 0.000 1.200 153 C CA -0.958 58.066 59.018 0.010 0.000 1.700 153 C CB 1.271 29.008 27.740 -0.004 0.000 2.275 153 C HN 0.658 nan 8.230 nan 0.000 0.492 154 N N 2.130 120.857 118.700 0.045 0.000 2.564 154 N HA 0.262 5.005 4.740 0.004 0.000 0.248 154 N C -1.155 174.385 175.510 0.049 0.000 0.986 154 N CA -0.333 52.760 53.050 0.071 0.000 0.921 154 N CB 0.453 38.978 38.487 0.063 0.000 1.136 154 N HN 0.567 nan 8.380 nan 0.000 0.509 155 L N 2.856 124.104 121.223 0.042 0.000 2.433 155 L HA 0.180 4.522 4.340 0.004 0.000 0.284 155 L C 1.164 178.049 176.870 0.025 0.000 1.120 155 L CA 0.322 55.169 54.840 0.011 0.000 0.879 155 L CB -0.224 41.827 42.059 -0.014 0.000 1.232 155 L HN 0.498 nan 8.230 nan 0.000 0.454 156 T N 3.324 117.899 114.554 0.036 0.000 2.884 156 T HA 0.495 4.847 4.350 0.004 0.000 0.277 156 T C 1.010 175.641 174.700 -0.115 0.000 0.976 156 T CA -0.445 61.694 62.100 0.065 0.000 0.956 156 T CB 0.614 69.598 68.868 0.193 0.000 1.113 156 T HN 0.559 nan 8.240 nan 0.000 0.554 157 L N 0.280 121.249 121.223 -0.423 0.000 3.634 157 L HA -0.140 4.203 4.340 0.004 0.000 0.423 157 L C -0.130 176.339 176.870 -0.669 0.000 1.253 157 L CA -0.105 54.217 54.840 -0.863 0.000 0.885 157 L CB -1.556 40.289 42.059 -0.358 0.000 1.789 157 L HN 0.488 nan 8.230 nan 0.000 0.904 158 L N -0.765 120.079 121.223 -0.631 0.000 2.276 158 L HA 0.376 4.719 4.340 0.004 0.000 0.286 158 L C 0.638 177.145 176.870 -0.604 0.000 1.061 158 L CA 0.054 54.677 54.840 -0.362 0.000 0.807 158 L CB 0.740 42.704 42.059 -0.158 0.000 1.177 158 L HN 0.082 nan 8.230 nan 0.000 0.429 159 F N 0.659 120.604 119.950 -0.007 0.000 2.658 159 F HA 0.184 4.713 4.527 0.004 0.000 0.293 159 F C 1.166 176.964 175.800 -0.003 0.000 0.986 159 F CA -0.073 57.916 58.000 -0.019 0.000 1.182 159 F CB 0.007 38.962 39.000 -0.075 0.000 0.965 159 F HN 0.488 nan 8.300 nan 0.000 0.659 160 S N -0.253 115.581 115.700 0.224 0.000 2.651 160 S HA 0.245 4.718 4.470 0.004 0.000 0.291 160 S C 0.555 175.244 174.600 0.147 0.000 1.141 160 S CA -0.536 57.751 58.200 0.145 0.000 1.027 160 S CB 1.102 64.368 63.200 0.110 0.000 1.043 160 S HN 0.182 nan 8.310 nan 0.000 0.530 161 F N 1.824 121.772 119.950 -0.002 0.000 2.234 161 F HA 0.088 4.618 4.527 0.005 0.000 0.299 161 F C 2.362 178.166 175.800 0.007 0.000 1.087 161 F CA 1.360 59.342 58.000 -0.029 0.000 1.340 161 F CB -0.898 38.056 39.000 -0.077 0.000 1.031 161 F HN 0.782 nan 8.300 nan 0.000 0.500 162 A N -0.091 122.740 122.820 0.019 0.000 1.933 162 A HA -0.233 4.090 4.320 0.004 0.000 0.218 162 A C 2.164 179.875 177.584 0.211 0.000 1.175 162 A CA 1.837 53.902 52.037 0.046 0.000 0.628 162 A CB -0.780 18.221 19.000 0.002 0.000 0.814 162 A HN 0.574 nan 8.150 nan 0.000 0.444 163 Q N -0.778 119.170 119.800 0.247 0.000 2.046 163 Q HA -0.080 4.263 4.340 0.004 0.000 0.200 163 Q C 2.485 178.518 176.000 0.056 0.000 0.975 163 Q CA 1.313 57.290 55.803 0.290 0.000 0.836 163 Q CB -0.376 28.492 28.738 0.216 0.000 0.896 163 Q HN 0.686 nan 8.270 nan 0.000 0.428 164 A N 1.316 124.102 122.820 -0.057 0.000 1.883 164 A HA -0.246 4.077 4.320 0.004 0.000 0.217 164 A C 2.033 179.554 177.584 -0.104 0.000 1.186 164 A CA 1.687 53.680 52.037 -0.074 0.000 0.624 164 A CB -0.569 18.330 19.000 -0.169 0.000 0.822 164 A HN 0.248 nan 8.150 nan 0.000 0.444 165 R N -0.487 119.779 120.500 -0.389 0.000 2.073 165 R HA -0.094 4.249 4.340 0.004 0.000 0.234 165 R C 2.312 178.493 176.300 -0.198 0.000 1.134 165 R CA 1.480 57.358 56.100 -0.370 0.000 0.952 165 R CB -0.418 29.573 30.300 -0.515 0.000 0.850 165 R HN 0.438 nan 8.270 nan 0.000 0.433 166 A N 0.252 123.022 122.820 -0.084 0.000 1.933 166 A HA -0.168 4.155 4.320 0.004 0.000 0.218 166 A C 2.459 179.920 177.584 -0.205 0.000 1.175 166 A CA 1.537 53.520 52.037 -0.090 0.000 0.628 166 A CB -0.854 18.109 19.000 -0.061 0.000 0.814 166 A HN 0.588 nan 8.150 nan 0.000 0.444 167 C N -1.141 118.057 119.300 -0.170 0.000 2.453 167 C HA 0.072 4.534 4.460 0.004 0.000 0.277 167 C C 3.337 178.176 174.990 -0.251 0.000 1.262 167 C CA 0.760 59.677 59.018 -0.168 0.000 1.718 167 C CB -1.305 26.400 27.740 -0.059 0.000 2.031 167 C HN 0.709 nan 8.230 nan 0.000 0.480 168 A N 0.639 123.219 122.820 -0.401 0.000 1.908 168 A HA -0.234 4.088 4.320 0.004 0.000 0.218 168 A C 1.942 179.106 177.584 -0.699 0.000 1.181 168 A CA 1.852 53.373 52.037 -0.861 0.000 0.627 168 A CB -0.624 17.391 19.000 -1.642 0.000 0.818 168 A HN 0.734 nan 8.150 nan 0.000 0.445 169 E N -0.481 119.434 120.200 -0.475 0.000 2.338 169 E HA 0.021 4.373 4.350 0.004 0.000 0.197 169 E C 1.909 178.414 176.600 -0.159 0.000 1.007 169 E CA 0.621 56.887 56.400 -0.223 0.000 0.849 169 E CB -0.178 29.453 29.700 -0.116 0.000 0.774 169 E HN 0.635 nan 8.360 nan 0.000 0.506 170 A N 0.445 123.142 122.820 -0.204 0.000 2.178 170 A HA 0.243 4.566 4.320 0.004 0.000 0.211 170 A C 1.667 179.175 177.584 -0.128 0.000 1.157 170 A CA 0.676 52.605 52.037 -0.179 0.000 0.780 170 A CB -0.203 18.657 19.000 -0.234 0.000 0.828 170 A HN 0.278 nan 8.150 nan 0.000 0.476 171 G N -0.114 108.607 108.800 -0.132 0.000 2.225 171 G HA2 -0.082 3.881 3.960 0.004 0.000 0.264 171 G HA3 -0.082 3.881 3.960 0.004 0.000 0.264 171 G C 0.288 175.156 174.900 -0.053 0.000 1.060 171 G CA 0.396 45.448 45.100 -0.081 0.000 0.833 171 G HN 1.718 nan 8.290 nan 0.000 0.498 172 V N -2.837 117.036 119.914 -0.069 0.000 2.881 172 V HA 0.706 4.829 4.120 0.004 0.000 0.303 172 V C 1.556 177.680 176.094 0.050 0.000 1.070 172 V CA 0.140 62.438 62.300 -0.003 0.000 1.074 172 V CB 1.186 32.997 31.823 -0.021 0.000 1.012 172 V HN 0.374 nan 8.190 nan 0.000 0.482 173 F N 3.000 122.936 119.950 -0.023 0.000 2.134 173 F HA 0.224 4.755 4.527 0.005 0.000 0.299 173 F C 0.669 176.484 175.800 0.025 0.000 1.097 173 F CA 1.926 59.925 58.000 -0.001 0.000 1.264 173 F CB 0.282 39.276 39.000 -0.009 0.000 1.001 173 F HN 0.555 nan 8.300 nan 0.000 0.479 174 L N 0.011 121.357 121.223 0.206 0.000 2.518 174 L HA 0.456 4.798 4.340 0.004 0.000 0.257 174 L C -1.459 175.481 176.870 0.116 0.000 0.980 174 L CA -1.072 53.855 54.840 0.145 0.000 0.837 174 L CB 2.211 44.422 42.059 0.254 0.000 1.410 174 L HN 0.042 nan 8.230 nan 0.000 0.410 175 I N -0.665 119.966 120.570 0.101 0.000 2.689 175 I HA 0.619 4.792 4.170 0.004 0.000 0.299 175 I C -0.856 175.295 176.117 0.056 0.000 1.059 175 I CA -0.459 60.883 61.300 0.071 0.000 1.055 175 I CB 2.369 40.409 38.000 0.066 0.000 1.243 175 I HN 0.395 nan 8.210 nan 0.000 0.425 176 S N 5.428 121.164 115.700 0.060 0.000 2.328 176 S HA 0.402 4.875 4.470 0.004 0.000 0.204 176 S C -2.518 172.141 174.600 0.099 0.000 1.475 176 S CA -1.064 57.185 58.200 0.082 0.000 1.148 176 S CB 0.314 63.604 63.200 0.151 0.000 1.077 176 S HN 0.532 nan 8.310 nan 0.000 0.479 177 P HA 0.201 nan 4.420 nan 0.000 0.276 177 P C -0.665 176.630 177.300 -0.009 0.000 1.243 177 P CA -0.348 62.727 63.100 -0.043 0.000 0.768 177 P CB 0.292 31.951 31.700 -0.069 0.000 0.856 178 F N 2.484 122.166 119.950 -0.448 0.000 2.429 178 F HA 0.044 4.574 4.527 0.004 0.000 0.348 178 F C 1.701 177.340 175.800 -0.267 0.000 1.109 178 F CA -0.256 57.517 58.000 -0.379 0.000 1.232 178 F CB 0.514 39.276 39.000 -0.397 0.000 1.157 178 F HN 0.099 nan 8.300 nan 0.000 0.564 179 V N 1.808 121.583 119.914 -0.231 0.000 2.806 179 V HA 0.080 4.202 4.120 0.004 0.000 0.239 179 V C 2.084 178.136 176.094 -0.071 0.000 1.113 179 V CA 1.350 63.542 62.300 -0.180 0.000 1.137 179 V CB -0.562 31.050 31.823 -0.352 0.000 0.865 179 V HN 0.931 nan 8.190 nan 0.000 0.482 180 G N 0.326 109.046 108.800 -0.132 0.000 2.408 180 G HA2 -0.192 3.771 3.960 0.004 0.000 0.217 180 G HA3 -0.192 3.771 3.960 0.004 0.000 0.217 180 G C 1.678 176.645 174.900 0.112 0.000 1.150 180 G CA 0.530 45.626 45.100 -0.006 0.000 0.776 180 G HN 0.390 nan 8.290 nan 0.000 0.542 181 R N -0.210 120.423 120.500 0.221 0.000 2.148 181 R HA 0.128 4.470 4.340 0.004 0.000 0.227 181 R C 2.465 178.942 176.300 0.295 0.000 1.103 181 R CA 0.633 56.916 56.100 0.306 0.000 0.983 181 R CB -0.276 30.322 30.300 0.498 0.000 0.874 181 R HN 0.394 nan 8.270 nan 0.000 0.451 182 I N 0.591 121.348 120.570 0.312 0.000 2.252 182 I HA -0.252 3.920 4.170 0.004 0.000 0.245 182 I C 2.292 178.605 176.117 0.326 0.000 1.102 182 I CA 0.791 62.275 61.300 0.306 0.000 1.385 182 I CB -0.203 37.940 38.000 0.238 0.000 1.064 182 I HN 0.134 nan 8.210 nan 0.000 0.414 183 L N 0.938 122.258 121.223 0.161 0.000 2.093 183 L HA -0.204 4.139 4.340 0.004 0.000 0.208 183 L C 1.921 178.892 176.870 0.168 0.000 1.085 183 L CA 1.967 56.849 54.840 0.069 0.000 0.755 183 L CB -0.719 41.336 42.059 -0.006 0.000 0.904 183 L HN 0.138 nan 8.230 nan 0.000 0.435 184 D N -1.106 119.400 120.400 0.178 0.000 2.123 184 D HA -0.268 4.375 4.640 0.004 0.000 0.196 184 D C 1.755 178.155 176.300 0.167 0.000 0.992 184 D CA 1.602 55.694 54.000 0.153 0.000 0.833 184 D CB -0.469 40.413 40.800 0.136 0.000 0.954 184 D HN 0.568 nan 8.370 nan 0.000 0.455 185 W N 0.439 121.753 121.300 0.023 0.000 2.355 185 W HA -0.224 4.439 4.660 0.004 0.000 0.309 185 W C 2.018 178.483 176.519 -0.091 0.000 1.206 185 W CA 1.272 58.573 57.345 -0.074 0.000 1.284 185 W CB -0.556 28.809 29.460 -0.159 0.000 1.145 185 W HN -0.015 nan 8.180 nan 0.000 0.502 186 Y N 0.381 120.840 120.300 0.265 0.000 2.421 186 Y HA -0.116 4.437 4.550 0.004 0.000 0.292 186 Y C 2.307 178.266 175.900 0.098 0.000 1.136 186 Y CA 1.709 59.911 58.100 0.169 0.000 1.255 186 Y CB -0.454 38.096 38.460 0.151 0.000 0.991 186 Y HN -0.089 nan 8.280 nan 0.000 0.552 187 K N -0.803 119.721 120.400 0.206 0.000 2.167 187 K HA 0.021 4.344 4.320 0.004 0.000 0.203 187 K C 2.175 178.776 176.600 0.003 0.000 1.052 187 K CA 0.850 57.227 56.287 0.151 0.000 0.956 187 K CB -0.033 32.550 32.500 0.139 0.000 0.735 187 K HN 0.232 nan 8.250 nan 0.000 0.451 188 A N 1.203 123.959 122.820 -0.107 0.000 1.943 188 A HA 0.021 4.343 4.320 0.004 0.000 0.213 188 A C 1.269 178.651 177.584 -0.338 0.000 1.181 188 A CA 0.705 52.622 52.037 -0.200 0.000 0.653 188 A CB 0.059 18.932 19.000 -0.210 0.000 0.833 188 A HN 0.182 nan 8.150 nan 0.000 0.451 189 N N -0.012 118.332 118.700 -0.593 0.000 2.273 189 N HA 0.119 4.862 4.740 0.004 0.000 0.231 189 N C -0.763 174.448 175.510 -0.499 0.000 1.134 189 N CA 0.290 52.894 53.050 -0.744 0.000 0.856 189 N CB 0.873 38.416 38.487 -1.574 0.000 1.068 189 N HN 0.244 nan 8.380 nan 0.000 0.510 190 T N -0.507 113.899 114.554 -0.246 0.000 2.843 190 T HA 0.034 4.386 4.350 0.004 0.000 0.302 190 T C 0.617 175.307 174.700 -0.016 0.000 1.232 190 T CA -0.535 61.520 62.100 -0.075 0.000 1.009 190 T CB 2.609 71.532 68.868 0.091 0.000 1.254 190 T HN 0.020 nan 8.240 nan 0.000 0.504 191 D N 1.206 121.607 120.400 0.002 0.000 2.117 191 D HA -0.053 4.590 4.640 0.004 0.000 0.197 191 D C 0.695 176.982 176.300 -0.021 0.000 0.987 191 D CA 1.293 55.285 54.000 -0.012 0.000 0.829 191 D CB 0.194 40.986 40.800 -0.013 0.000 0.961 191 D HN 0.278 nan 8.370 nan 0.000 0.460 192 K N -0.009 120.377 120.400 -0.023 0.000 2.349 192 K HA 0.061 4.383 4.320 0.004 0.000 0.288 192 K C 0.430 176.985 176.600 -0.075 0.000 1.058 192 K CA -0.220 55.973 56.287 -0.156 0.000 0.953 192 K CB 0.589 32.861 32.500 -0.380 0.000 0.997 192 K HN -0.040 nan 8.250 nan 0.000 0.477 193 K N 2.599 122.955 120.400 -0.073 0.000 2.370 193 K HA 0.090 4.412 4.320 0.004 0.000 0.194 193 K C -0.251 176.395 176.600 0.077 0.000 1.070 193 K CA 0.543 56.863 56.287 0.055 0.000 0.998 193 K CB 0.753 33.271 32.500 0.030 0.000 0.911 193 K HN 0.596 nan 8.250 nan 0.000 0.533 194 E N 0.589 120.745 120.200 -0.073 0.000 2.145 194 E HA 0.316 4.669 4.350 0.004 0.000 0.270 194 E C -1.371 175.146 176.600 -0.138 0.000 0.906 194 E CA -0.528 55.863 56.400 -0.016 0.000 0.761 194 E CB 1.267 30.952 29.700 -0.026 0.000 1.116 194 E HN -0.061 nan 8.360 nan 0.000 0.408 195 Y N 0.508 120.819 120.300 0.019 0.000 2.446 195 Y HA 0.491 5.044 4.550 0.005 0.000 0.345 195 Y C 0.264 176.169 175.900 0.008 0.000 0.984 195 Y CA -0.919 57.187 58.100 0.010 0.000 1.058 195 Y CB 1.861 40.324 38.460 0.005 0.000 1.220 195 Y HN 0.545 nan 8.280 nan 0.000 0.455 196 A N 3.990 126.900 122.820 0.150 0.000 2.340 196 A HA 0.400 4.722 4.320 0.004 0.000 0.268 196 A C -1.810 175.830 177.584 0.094 0.000 1.100 196 A CA -1.456 50.634 52.037 0.089 0.000 0.803 196 A CB 0.238 19.268 19.000 0.050 0.000 1.043 196 A HN 0.658 nan 8.150 nan 0.000 0.488 197 P HA -0.274 nan 4.420 nan 0.000 0.218 197 P C 1.498 178.817 177.300 0.032 0.000 1.154 197 P CA 2.736 65.862 63.100 0.042 0.000 0.872 197 P CB 0.184 31.898 31.700 0.022 0.000 0.790 198 A N 0.030 122.867 122.820 0.029 0.000 2.016 198 A HA -0.154 4.169 4.320 0.004 0.000 0.217 198 A C 1.913 179.514 177.584 0.028 0.000 1.162 198 A CA 1.311 53.360 52.037 0.020 0.000 0.662 198 A CB -0.910 18.098 19.000 0.014 0.000 0.812 198 A HN 0.404 nan 8.150 nan 0.000 0.450 199 E N -0.180 120.056 120.200 0.060 0.000 2.474 199 E HA 0.022 4.374 4.350 0.004 0.000 0.195 199 E C -0.270 176.385 176.600 0.092 0.000 1.039 199 E CA -0.323 56.131 56.400 0.090 0.000 0.881 199 E CB -0.192 29.586 29.700 0.129 0.000 0.970 199 E HN 0.414 nan 8.360 nan 0.000 0.486 200 D N 2.404 122.815 120.400 0.019 0.000 2.434 200 D HA 0.005 4.647 4.640 0.004 0.000 0.252 200 D C -1.478 174.687 176.300 -0.226 0.000 1.185 200 D CA -1.791 52.123 54.000 -0.142 0.000 0.886 200 D CB 1.549 42.315 40.800 -0.057 0.000 1.148 200 D HN -0.062 nan 8.370 nan 0.000 0.483 201 P HA -0.102 nan 4.420 nan 0.000 0.216 201 P C 1.259 178.436 177.300 -0.205 0.000 1.150 201 P CA 1.234 64.075 63.100 -0.433 0.000 0.843 201 P CB 0.155 31.314 31.700 -0.902 0.000 0.787 202 G N -0.523 108.191 108.800 -0.143 0.000 2.402 202 G HA2 -0.200 3.763 3.960 0.004 0.000 0.216 202 G HA3 -0.200 3.763 3.960 0.004 0.000 0.216 202 G C 1.619 176.500 174.900 -0.031 0.000 1.162 202 G CA 0.594 45.666 45.100 -0.047 0.000 0.777 202 G HN 0.153 nan 8.290 nan 0.000 0.539 203 V N 0.607 120.503 119.914 -0.029 0.000 2.295 203 V HA -0.164 3.959 4.120 0.004 0.000 0.246 203 V C 3.037 179.126 176.094 -0.009 0.000 1.049 203 V CA 1.476 63.777 62.300 0.000 0.000 1.024 203 V CB -0.409 31.418 31.823 0.006 0.000 0.648 203 V HN 0.237 nan 8.190 nan 0.000 0.447 204 V N -0.379 119.516 119.914 -0.031 0.000 2.407 204 V HA -0.259 3.864 4.120 0.004 0.000 0.248 204 V C 2.653 178.744 176.094 -0.004 0.000 1.055 204 V CA 2.314 64.601 62.300 -0.022 0.000 1.049 204 V CB -0.653 31.142 31.823 -0.046 0.000 0.662 204 V HN 0.613 nan 8.190 nan 0.000 0.455 205 S N -0.323 115.371 115.700 -0.009 0.000 2.348 205 S HA -0.159 4.314 4.470 0.004 0.000 0.221 205 S C 1.986 176.610 174.600 0.040 0.000 1.033 205 S CA 1.900 60.113 58.200 0.021 0.000 1.010 205 S CB -0.160 63.054 63.200 0.024 0.000 0.891 205 S HN 0.336 nan 8.310 nan 0.000 0.442 206 V N 1.580 121.508 119.914 0.023 0.000 2.343 206 V HA -0.108 4.015 4.120 0.004 0.000 0.247 206 V C 2.647 178.781 176.094 0.066 0.000 1.051 206 V CA 2.072 64.388 62.300 0.027 0.000 1.036 206 V CB -1.050 30.782 31.823 0.015 0.000 0.654 206 V HN 0.481 nan 8.190 nan 0.000 0.451 207 S N -0.232 115.502 115.700 0.056 0.000 2.359 207 S HA -0.258 4.214 4.470 0.004 0.000 0.224 207 S C 1.931 176.623 174.600 0.155 0.000 1.035 207 S CA 1.811 60.064 58.200 0.088 0.000 1.018 207 S CB -0.324 62.904 63.200 0.047 0.000 0.876 207 S HN 0.701 nan 8.310 nan 0.000 0.448 208 E N 0.631 120.900 120.200 0.114 0.000 2.110 208 E HA -0.083 4.270 4.350 0.004 0.000 0.193 208 E C 1.981 178.716 176.600 0.224 0.000 0.988 208 E CA 0.998 57.476 56.400 0.130 0.000 0.804 208 E CB -0.260 29.469 29.700 0.048 0.000 0.745 208 E HN 0.486 nan 8.360 nan 0.000 0.458 209 I N 0.108 120.793 120.570 0.191 0.000 2.252 209 I HA -0.267 3.906 4.170 0.004 0.000 0.245 209 I C 2.334 178.491 176.117 0.068 0.000 1.102 209 I CA 0.965 62.346 61.300 0.135 0.000 1.385 209 I CB -0.259 37.703 38.000 -0.063 0.000 1.064 209 I HN 0.138 nan 8.210 nan 0.000 0.414 210 Y N 1.941 122.224 120.300 -0.029 0.000 2.097 210 Y HA -0.329 4.224 4.550 0.004 0.000 0.282 210 Y C 2.748 178.710 175.900 0.103 0.000 1.152 210 Y CA 1.734 59.837 58.100 0.005 0.000 1.136 210 Y CB -0.212 38.260 38.460 0.020 0.000 0.975 210 Y HN 0.145 nan 8.280 nan 0.000 0.498 211 Q N -0.870 119.055 119.800 0.208 0.000 2.096 211 Q HA -0.265 4.077 4.340 0.004 0.000 0.204 211 Q C 2.175 178.185 176.000 0.017 0.000 0.982 211 Q CA 2.043 57.886 55.803 0.066 0.000 0.850 211 Q CB -1.174 27.663 28.738 0.164 0.000 0.901 211 Q HN 0.719 nan 8.270 nan 0.000 0.422 212 Y N 0.230 120.625 120.300 0.159 0.000 2.181 212 Y HA -0.287 4.266 4.550 0.004 0.000 0.288 212 Y C 1.955 178.125 175.900 0.450 0.000 1.146 212 Y CA 1.406 59.715 58.100 0.349 0.000 1.164 212 Y CB -0.244 38.535 38.460 0.533 0.000 0.982 212 Y HN 0.025 nan 8.280 nan 0.000 0.515 213 Y N 0.614 121.024 120.300 0.184 0.000 2.163 213 Y HA -0.199 4.354 4.550 0.004 0.000 0.288 213 Y C 2.304 178.159 175.900 -0.076 0.000 1.136 213 Y CA 1.478 59.669 58.100 0.151 0.000 1.147 213 Y CB -0.557 37.946 38.460 0.072 0.000 0.987 213 Y HN 0.031 nan 8.280 nan 0.000 0.509 214 K N 0.170 120.486 120.400 -0.140 0.000 2.155 214 K HA -0.152 4.171 4.320 0.004 0.000 0.203 214 K C 1.987 178.286 176.600 -0.501 0.000 1.052 214 K CA 0.982 57.084 56.287 -0.307 0.000 0.948 214 K CB -0.431 31.837 32.500 -0.386 0.000 0.728 214 K HN 0.446 nan 8.250 nan 0.000 0.448 215 E N 0.312 120.038 120.200 -0.791 0.000 2.153 215 E HA -0.171 4.181 4.350 0.004 0.000 0.194 215 E C 0.586 176.749 176.600 -0.728 0.000 0.988 215 E CA 1.056 56.886 56.400 -0.949 0.000 0.811 215 E CB 0.069 29.277 29.700 -0.820 0.000 0.746 215 E HN 0.453 nan 8.360 nan 0.000 0.466 216 H N -1.877 116.901 119.070 -0.487 0.000 2.542 216 H HA 0.293 4.852 4.556 0.004 0.000 0.283 216 H C 0.626 175.562 175.328 -0.654 0.000 1.059 216 H CA 0.442 56.143 56.048 -0.580 0.000 1.162 216 H CB 1.251 30.547 29.762 -0.775 0.000 1.539 216 H HN 0.245 nan 8.280 nan 0.000 0.543 217 G N 0.588 109.172 108.800 -0.360 0.000 2.249 217 G HA2 -0.340 3.623 3.960 0.004 0.000 0.273 217 G HA3 -0.340 3.623 3.960 0.004 0.000 0.273 217 G C -0.626 174.108 174.900 -0.277 0.000 1.036 217 G CA -0.248 44.693 45.100 -0.266 0.000 0.824 217 G HN 0.321 nan 8.290 nan 0.000 0.504 218 Y N 0.333 120.535 120.300 -0.163 0.000 2.402 218 Y HA 0.317 4.870 4.550 0.004 0.000 0.333 218 Y C 1.675 177.472 175.900 -0.172 0.000 1.076 218 Y CA -0.278 57.683 58.100 -0.232 0.000 1.299 218 Y CB 0.743 38.918 38.460 -0.476 0.000 1.197 218 Y HN 0.368 nan 8.280 nan 0.000 0.517 219 E N 0.971 121.183 120.200 0.020 0.000 2.482 219 E HA -0.035 4.318 4.350 0.004 0.000 0.196 219 E C 0.017 176.560 176.600 -0.095 0.000 1.047 219 E CA 0.326 56.699 56.400 -0.046 0.000 0.869 219 E CB 0.052 29.713 29.700 -0.064 0.000 0.836 219 E HN 0.589 nan 8.360 nan 0.000 0.520 220 T N 2.027 116.538 114.554 -0.071 0.000 2.829 220 T HA 0.054 4.407 4.350 0.004 0.000 0.293 220 T C 0.247 174.987 174.700 0.067 0.000 0.970 220 T CA -0.124 61.945 62.100 -0.052 0.000 1.168 220 T CB 1.045 69.886 68.868 -0.045 0.000 0.911 220 T HN -0.167 nan 8.240 nan 0.000 0.535 221 V N 5.052 124.929 119.914 -0.062 0.000 2.572 221 V HA 0.103 4.226 4.120 0.004 0.000 0.291 221 V C 0.495 176.647 176.094 0.096 0.000 1.039 221 V CA -0.416 61.883 62.300 -0.002 0.000 1.055 221 V CB 0.978 32.745 31.823 -0.093 0.000 0.969 221 V HN 0.653 nan 8.190 nan 0.000 0.482 222 V N 6.930 126.917 119.914 0.121 0.000 2.333 222 V HA 0.400 4.523 4.120 0.004 0.000 0.274 222 V C -0.002 176.147 176.094 0.092 0.000 1.028 222 V CA -0.229 62.120 62.300 0.082 0.000 0.851 222 V CB 1.130 33.004 31.823 0.084 0.000 1.000 222 V HN 0.907 nan 8.190 nan 0.000 0.456 223 M N 4.989 124.630 119.600 0.068 0.000 2.043 223 M HA 0.643 5.125 4.480 0.004 0.000 0.322 223 M C 0.442 176.772 176.300 0.050 0.000 0.962 223 M CA -0.289 55.054 55.300 0.073 0.000 0.927 223 M CB 0.967 33.614 32.600 0.078 0.000 1.466 223 M HN 0.729 nan 8.290 nan 0.000 0.412 224 G N 3.405 112.256 108.800 0.085 0.000 2.398 224 G HA2 0.568 4.530 3.960 0.004 0.000 0.246 224 G HA3 0.568 4.530 3.960 0.004 0.000 0.246 224 G C -0.748 174.132 174.900 -0.033 0.000 1.289 224 G CA -0.121 45.013 45.100 0.057 0.000 0.869 224 G HN 0.903 nan 8.290 nan 0.000 0.543 225 A N 1.391 123.963 122.820 -0.415 0.000 2.532 225 A HA 0.856 5.178 4.320 0.004 0.000 0.290 225 A C 0.423 177.334 177.584 -1.121 0.000 1.143 225 A CA 0.122 51.779 52.037 -0.633 0.000 0.728 225 A CB 1.180 19.802 19.000 -0.630 0.000 1.317 225 A HN 2.427 nan 8.150 nan 0.000 0.414 226 S N -1.110 114.044 115.700 -0.909 0.000 3.416 226 S HA -0.095 4.377 4.470 0.004 0.000 0.534 226 S C -0.830 173.336 174.600 -0.723 0.000 0.664 226 S CA 0.605 58.392 58.200 -0.690 0.000 1.377 226 S CB -1.545 61.228 63.200 -0.713 0.000 1.037 226 S HN 1.196 nan 8.310 nan 0.000 0.845 227 F N 4.475 124.367 119.950 -0.098 0.000 2.561 227 F HA 0.676 5.205 4.527 0.004 0.000 0.321 227 F C 1.416 177.202 175.800 -0.024 0.000 1.065 227 F CA -1.084 56.883 58.000 -0.055 0.000 0.934 227 F CB 1.331 40.293 39.000 -0.063 0.000 1.215 227 F HN 0.322 nan 8.300 nan 0.000 0.471 228 R N 0.789 121.396 120.500 0.178 0.000 2.279 228 R HA 0.230 4.572 4.340 0.004 0.000 0.195 228 R C -0.685 175.674 176.300 0.098 0.000 0.905 228 R CA 0.125 56.291 56.100 0.111 0.000 1.044 228 R CB -0.229 30.123 30.300 0.088 0.000 1.056 228 R HN 0.879 nan 8.270 nan 0.000 0.535 229 N N -1.444 117.323 118.700 0.112 0.000 2.927 229 N HA 0.100 4.843 4.740 0.004 0.000 0.248 229 N C 0.610 176.133 175.510 0.021 0.000 1.443 229 N CA -0.709 52.376 53.050 0.058 0.000 0.870 229 N CB 0.421 38.939 38.487 0.053 0.000 1.444 229 N HN -0.120 nan 8.380 nan 0.000 0.519 230 I N -3.441 117.116 120.570 -0.022 0.000 2.676 230 I HA 0.210 4.382 4.170 0.004 0.000 0.259 230 I C 1.681 177.758 176.117 -0.067 0.000 1.194 230 I CA 1.019 62.272 61.300 -0.078 0.000 1.473 230 I CB -0.604 37.352 38.000 -0.073 0.000 1.096 230 I HN 0.675 nan 8.210 nan 0.000 0.443 231 G N 1.581 110.369 108.800 -0.020 0.000 2.442 231 G HA2 -0.220 3.743 3.960 0.004 0.000 0.219 231 G HA3 -0.220 3.743 3.960 0.004 0.000 0.219 231 G C 1.509 176.405 174.900 -0.005 0.000 1.141 231 G CA 0.913 46.008 45.100 -0.008 0.000 0.763 231 G HN 0.577 nan 8.290 nan 0.000 0.554 232 E N -0.023 120.193 120.200 0.027 0.000 2.106 232 E HA -0.019 4.333 4.350 0.004 0.000 0.192 232 E C 2.489 179.085 176.600 -0.006 0.000 0.984 232 E CA 0.458 56.910 56.400 0.087 0.000 0.806 232 E CB -0.098 29.765 29.700 0.271 0.000 0.750 232 E HN 0.503 nan 8.360 nan 0.000 0.458 233 I N 1.154 121.590 120.570 -0.222 0.000 2.202 233 I HA -0.274 3.899 4.170 0.004 0.000 0.242 233 I C 2.374 178.362 176.117 -0.214 0.000 1.091 233 I CA 1.048 62.083 61.300 -0.443 0.000 1.368 233 I CB -0.261 37.404 38.000 -0.559 0.000 1.058 233 I HN 0.097 nan 8.210 nan 0.000 0.410 234 L N 0.212 121.351 121.223 -0.140 0.000 2.083 234 L HA -0.208 4.135 4.340 0.004 0.000 0.209 234 L C 2.439 179.262 176.870 -0.079 0.000 1.083 234 L CA 1.267 56.053 54.840 -0.089 0.000 0.752 234 L CB -0.578 41.445 42.059 -0.061 0.000 0.899 234 L HN 0.227 nan 8.230 nan 0.000 0.433 235 E N 0.333 120.496 120.200 -0.062 0.000 2.347 235 E HA -0.097 4.256 4.350 0.004 0.000 0.196 235 E C 1.721 178.280 176.600 -0.069 0.000 1.008 235 E CA 0.689 57.058 56.400 -0.052 0.000 0.852 235 E CB 0.055 29.742 29.700 -0.021 0.000 0.783 235 E HN 0.418 nan 8.360 nan 0.000 0.505 236 L N -0.133 121.046 121.223 -0.074 0.000 2.700 236 L HA 0.384 4.726 4.340 0.004 0.000 0.234 236 L C 0.366 177.158 176.870 -0.131 0.000 1.156 236 L CA -0.365 54.420 54.840 -0.091 0.000 0.946 236 L CB 0.155 42.205 42.059 -0.014 0.000 1.216 236 L HN -0.005 nan 8.230 nan 0.000 0.493 237 A N 0.432 123.176 122.820 -0.126 0.000 2.537 237 A HA 0.409 4.731 4.320 0.004 0.000 0.260 237 A C 1.269 178.745 177.584 -0.180 0.000 1.082 237 A CA 1.029 53.000 52.037 -0.109 0.000 0.765 237 A CB -0.308 18.631 19.000 -0.102 0.000 1.019 237 A HN 0.587 nan 8.150 nan 0.000 0.507 238 G N 0.789 109.525 108.800 -0.106 0.000 2.480 238 G HA2 -0.158 3.804 3.960 0.004 0.000 0.193 238 G HA3 -0.158 3.804 3.960 0.004 0.000 0.193 238 G C 0.583 175.381 174.900 -0.170 0.000 1.004 238 G CA 0.023 45.048 45.100 -0.127 0.000 0.696 238 G HN 1.351 nan 8.290 nan 0.000 0.478 239 C N 2.088 121.249 119.300 -0.232 0.000 2.657 239 C HA 0.427 4.890 4.460 0.004 0.000 0.420 239 C C 2.090 177.110 174.990 0.050 0.000 1.323 239 C CA 0.796 59.702 59.018 -0.187 0.000 1.894 239 C CB -0.081 27.593 27.740 -0.110 0.000 2.681 239 C HN 0.524 nan 8.230 nan 0.000 0.613 240 D N 1.931 122.445 120.400 0.190 0.000 2.230 240 D HA -0.128 4.515 4.640 0.004 0.000 0.189 240 D C 0.913 177.276 176.300 0.105 0.000 1.006 240 D CA 1.782 55.881 54.000 0.165 0.000 0.853 240 D CB 0.021 40.920 40.800 0.164 0.000 0.959 240 D HN 0.697 nan 8.370 nan 0.000 0.449 241 R N -1.218 119.338 120.500 0.093 0.000 2.799 241 R HA 0.715 5.057 4.340 0.004 0.000 0.270 241 R C -0.945 175.400 176.300 0.075 0.000 1.010 241 R CA -0.768 55.378 56.100 0.076 0.000 0.916 241 R CB 2.086 32.436 30.300 0.082 0.000 1.228 241 R HN -0.059 nan 8.270 nan 0.000 0.469 242 L N 0.684 121.945 121.223 0.065 0.000 2.516 242 L HA 0.307 4.650 4.340 0.004 0.000 0.267 242 L C -0.711 176.213 176.870 0.089 0.000 0.957 242 L CA -0.608 54.289 54.840 0.095 0.000 0.860 242 L CB 2.541 44.605 42.059 0.007 0.000 1.265 242 L HN 0.587 nan 8.230 nan 0.000 0.403 243 T N 4.755 119.395 114.554 0.143 0.000 2.738 243 T HA 0.658 5.011 4.350 0.004 0.000 0.298 243 T C -0.383 174.410 174.700 0.155 0.000 0.962 243 T CA -0.074 62.083 62.100 0.095 0.000 0.972 243 T CB -0.163 68.734 68.868 0.048 0.000 0.928 243 T HN 0.306 nan 8.240 nan 0.000 0.474 244 I N 3.917 124.524 120.570 0.062 0.000 2.530 244 I HA 0.605 4.778 4.170 0.004 0.000 0.297 244 I C 0.590 176.707 176.117 -0.001 0.000 1.011 244 I CA -1.275 60.047 61.300 0.036 0.000 1.107 244 I CB 1.844 39.771 38.000 -0.122 0.000 1.285 244 I HN 0.618 nan 8.210 nan 0.000 0.436 245 A N 6.349 129.181 122.820 0.019 0.000 2.407 245 A HA 0.414 4.737 4.320 0.004 0.000 0.248 245 A C -1.775 175.775 177.584 -0.058 0.000 1.082 245 A CA -1.116 50.922 52.037 0.001 0.000 0.785 245 A CB -0.120 18.896 19.000 0.027 0.000 1.020 245 A HN 0.588 nan 8.150 nan 0.000 0.489 246 P HA -0.255 nan 4.420 nan 0.000 0.216 246 P C 1.636 178.895 177.300 -0.069 0.000 1.154 246 P CA 2.594 65.671 63.100 -0.039 0.000 0.865 246 P CB 0.132 31.885 31.700 0.088 0.000 0.789 247 A N -1.131 121.677 122.820 -0.021 0.000 1.933 247 A HA -0.162 4.160 4.320 0.004 0.000 0.218 247 A C 2.150 179.704 177.584 -0.049 0.000 1.175 247 A CA 1.528 53.558 52.037 -0.012 0.000 0.628 247 A CB -1.539 17.466 19.000 0.010 0.000 0.814 247 A HN 0.154 nan 8.150 nan 0.000 0.444 248 L N -1.368 119.809 121.223 -0.077 0.000 2.270 248 L HA -0.005 4.338 4.340 0.004 0.000 0.210 248 L C 2.275 179.036 176.870 -0.181 0.000 1.104 248 L CA 0.063 54.843 54.840 -0.100 0.000 0.804 248 L CB -0.284 41.727 42.059 -0.080 0.000 0.937 248 L HN 0.270 nan 8.230 nan 0.000 0.450 249 L N 0.456 121.504 121.223 -0.292 0.000 2.093 249 L HA -0.191 4.152 4.340 0.004 0.000 0.208 249 L C 2.502 179.066 176.870 -0.511 0.000 1.085 249 L CA 1.714 56.242 54.840 -0.520 0.000 0.755 249 L CB -0.711 40.821 42.059 -0.878 0.000 0.904 249 L HN 0.195 nan 8.230 nan 0.000 0.435 250 K N -0.540 119.668 120.400 -0.320 0.000 2.057 250 K HA -0.163 4.160 4.320 0.004 0.000 0.206 250 K C 1.883 178.478 176.600 -0.009 0.000 1.050 250 K CA 1.327 57.608 56.287 -0.011 0.000 0.935 250 K CB 0.010 32.568 32.500 0.097 0.000 0.715 250 K HN 0.364 nan 8.250 nan 0.000 0.439 251 E N 0.626 120.797 120.200 -0.048 0.000 2.110 251 E HA -0.178 4.174 4.350 0.004 0.000 0.193 251 E C 2.073 178.650 176.600 -0.038 0.000 0.988 251 E CA 1.099 57.480 56.400 -0.032 0.000 0.804 251 E CB -0.018 29.659 29.700 -0.038 0.000 0.745 251 E HN 0.314 nan 8.360 nan 0.000 0.458 252 L N 0.282 121.462 121.223 -0.072 0.000 2.056 252 L HA -0.122 4.221 4.340 0.004 0.000 0.207 252 L C 2.517 179.371 176.870 -0.026 0.000 1.078 252 L CA 0.892 55.694 54.840 -0.064 0.000 0.749 252 L CB -0.341 41.656 42.059 -0.104 0.000 0.901 252 L HN 0.127 nan 8.230 nan 0.000 0.433 253 A N -0.432 122.386 122.820 -0.004 0.000 2.015 253 A HA -0.153 4.170 4.320 0.004 0.000 0.219 253 A C 2.026 179.636 177.584 0.045 0.000 1.163 253 A CA 1.254 53.322 52.037 0.053 0.000 0.646 253 A CB -0.250 18.844 19.000 0.157 0.000 0.806 253 A HN 0.453 nan 8.150 nan 0.000 0.448 254 E N 0.327 120.547 120.200 0.033 0.000 2.447 254 E HA 0.036 4.388 4.350 0.004 0.000 0.195 254 E C 0.036 176.644 176.600 0.013 0.000 1.028 254 E CA 0.313 56.728 56.400 0.026 0.000 0.876 254 E CB 0.229 29.947 29.700 0.029 0.000 0.885 254 E HN 0.621 nan 8.360 nan 0.000 0.500 255 S N 1.387 117.090 115.700 0.005 0.000 2.438 255 S HA 0.273 4.745 4.470 0.004 0.000 0.293 255 S C -0.009 174.592 174.600 0.002 0.000 1.141 255 S CA -0.893 57.308 58.200 0.001 0.000 1.080 255 S CB 1.708 64.904 63.200 -0.007 0.000 0.978 255 S HN -0.078 nan 8.310 nan 0.000 0.479 256 E N 1.448 121.650 120.200 0.003 0.000 2.349 256 E HA 0.651 5.004 4.350 0.004 0.000 0.262 256 E C 0.552 177.154 176.600 0.004 0.000 1.088 256 E CA 0.146 56.548 56.400 0.004 0.000 0.899 256 E CB 1.312 31.015 29.700 0.005 0.000 1.044 256 E HN 1.184 nan 8.360 nan 0.000 0.420 257 G N -0.268 108.535 108.800 0.005 0.000 2.697 257 G HA2 0.249 4.211 3.960 0.004 0.000 0.684 257 G HA3 0.249 4.211 3.960 0.004 0.000 0.684 257 G C -0.838 174.070 174.900 0.013 0.000 1.274 257 G CA -0.472 44.633 45.100 0.008 0.000 0.806 257 G HN 0.592 nan 8.290 nan 0.000 0.644 258 A N 1.069 123.901 122.820 0.020 0.000 2.293 258 A HA 0.919 5.242 4.320 0.004 0.000 0.302 258 A C 0.681 178.297 177.584 0.052 0.000 1.119 258 A CA 0.031 52.090 52.037 0.036 0.000 0.823 258 A CB 0.447 19.470 19.000 0.038 0.000 1.097 258 A HN 2.060 nan 8.150 nan 0.000 0.491 259 I N -1.206 119.420 120.570 0.094 0.000 2.693 259 I HA 0.687 4.860 4.170 0.004 0.000 0.303 259 I C -0.127 176.066 176.117 0.128 0.000 1.025 259 I CA -0.892 60.462 61.300 0.089 0.000 1.086 259 I CB 2.027 40.071 38.000 0.073 0.000 1.268 259 I HN 0.813 nan 8.210 nan 0.000 0.440 260 E N 3.587 123.786 120.200 -0.001 0.000 2.248 260 E HA 0.391 4.744 4.350 0.004 0.000 0.272 260 E C -0.679 175.706 176.600 -0.359 0.000 1.008 260 E CA -1.039 55.292 56.400 -0.114 0.000 0.856 260 E CB 1.722 31.375 29.700 -0.077 0.000 1.120 260 E HN 0.624 nan 8.360 nan 0.000 0.397 261 R N 1.477 121.571 120.500 -0.676 0.000 2.442 261 R HA 0.041 4.384 4.340 0.004 0.000 0.291 261 R C 0.337 176.433 176.300 -0.340 0.000 1.069 261 R CA -0.123 55.524 56.100 -0.755 0.000 1.022 261 R CB 0.542 30.338 30.300 -0.841 0.000 0.976 261 R HN 0.539 nan 8.270 nan 0.000 0.443 262 K N 3.457 123.698 120.400 -0.265 0.000 2.287 262 K HA 0.099 4.422 4.320 0.004 0.000 0.199 262 K C -0.009 176.507 176.600 -0.140 0.000 1.061 262 K CA 0.409 56.598 56.287 -0.162 0.000 0.976 262 K CB 0.247 32.668 32.500 -0.132 0.000 0.898 262 K HN 0.343 nan 8.250 nan 0.000 0.492 263 L N 2.073 123.172 121.223 -0.207 0.000 2.255 263 L HA 0.226 4.569 4.340 0.004 0.000 0.289 263 L C -0.584 176.223 176.870 -0.105 0.000 1.046 263 L CA 0.212 54.897 54.840 -0.258 0.000 0.816 263 L CB 1.258 42.931 42.059 -0.644 0.000 1.197 263 L HN -0.045 nan 8.230 nan 0.000 0.427 264 S N 2.427 118.211 115.700 0.141 0.000 2.579 264 S HA 0.589 5.062 4.470 0.004 0.000 0.272 264 S C -1.737 173.086 174.600 0.373 0.000 1.141 264 S CA -0.622 57.740 58.200 0.270 0.000 0.843 264 S CB 1.951 65.212 63.200 0.102 0.000 1.122 264 S HN 0.298 nan 8.310 nan 0.000 0.468 265 Y N 1.707 122.115 120.300 0.180 0.000 2.322 265 Y HA 0.412 4.964 4.550 0.004 0.000 0.324 265 Y C 0.842 176.767 175.900 0.042 0.000 1.027 265 Y CA -0.709 57.443 58.100 0.086 0.000 1.179 265 Y CB 1.210 39.682 38.460 0.019 0.000 1.136 265 Y HN 0.783 nan 8.280 nan 0.000 0.449 266 T N 0.584 114.854 114.554 -0.473 0.000 3.060 266 T HA 0.356 4.708 4.350 0.004 0.000 0.249 266 T C 0.961 175.360 174.700 -0.501 0.000 1.079 266 T CA 0.376 62.257 62.100 -0.365 0.000 1.013 266 T CB 0.079 68.832 68.868 -0.191 0.000 0.975 266 T HN 0.698 nan 8.240 nan 0.000 0.518 267 G N 0.595 108.810 108.800 -0.975 0.000 2.535 267 G HA2 0.503 4.466 3.960 0.004 0.000 0.282 267 G HA3 0.503 4.466 3.960 0.004 0.000 0.282 267 G C -0.579 174.117 174.900 -0.341 0.000 1.350 267 G CA -0.742 43.986 45.100 -0.620 0.000 1.039 267 G HN 0.434 nan 8.290 nan 0.000 0.509 268 E N -1.650 118.497 120.200 -0.090 0.000 2.318 268 E HA 0.343 4.696 4.350 0.004 0.000 0.265 268 E C -0.439 176.221 176.600 0.100 0.000 1.069 268 E CA -0.617 55.788 56.400 0.007 0.000 0.893 268 E CB 1.868 31.556 29.700 -0.019 0.000 1.076 268 E HN 0.080 nan 8.360 nan 0.000 0.414 269 V N 3.145 123.080 119.914 0.034 0.000 2.479 269 V HA 0.025 4.148 4.120 0.004 0.000 0.281 269 V C 0.157 176.186 176.094 -0.108 0.000 1.031 269 V CA 0.340 62.611 62.300 -0.048 0.000 1.038 269 V CB 0.351 32.128 31.823 -0.076 0.000 0.981 269 V HN 0.537 nan 8.190 nan 0.000 0.478 270 K N 3.376 123.645 120.400 -0.217 0.000 2.090 270 K HA 0.727 5.049 4.320 0.004 0.000 0.249 270 K C 0.158 176.648 176.600 -0.183 0.000 0.995 270 K CA -0.526 55.633 56.287 -0.214 0.000 0.914 270 K CB 1.142 33.461 32.500 -0.301 0.000 1.057 270 K HN 0.750 nan 8.250 nan 0.000 0.462 271 A N 1.964 124.740 122.820 -0.073 0.000 2.477 271 A HA 0.082 4.404 4.320 0.004 0.000 0.246 271 A C -0.222 177.419 177.584 0.094 0.000 1.078 271 A CA -0.008 52.022 52.037 -0.011 0.000 0.770 271 A CB 0.022 19.026 19.000 0.006 0.000 1.011 271 A HN 0.643 nan 8.150 nan 0.000 0.494 272 R N 2.692 123.217 120.500 0.042 0.000 2.438 272 R HA 0.326 4.669 4.340 0.004 0.000 0.287 272 R C -1.736 174.605 176.300 0.069 0.000 1.077 272 R CA -1.054 55.072 56.100 0.044 0.000 1.034 272 R CB 0.186 30.451 30.300 -0.059 0.000 0.993 272 R HN 0.690 nan 8.270 nan 0.000 0.459 273 P HA 0.133 nan 4.420 nan 0.000 0.293 273 P C -0.779 176.575 177.300 0.090 0.000 1.298 273 P CA -0.532 62.627 63.100 0.099 0.000 0.757 273 P CB 0.440 32.217 31.700 0.129 0.000 1.262 274 A N 0.269 123.141 122.820 0.087 0.000 2.386 274 A HA 0.203 4.526 4.320 0.004 0.000 0.248 274 A C 0.550 178.188 177.584 0.090 0.000 1.082 274 A CA -0.382 51.701 52.037 0.078 0.000 0.789 274 A CB -0.212 18.829 19.000 0.069 0.000 1.025 274 A HN 0.426 nan 8.150 nan 0.000 0.490 275 R N 0.585 121.135 120.500 0.084 0.000 2.537 275 R HA 0.159 4.501 4.340 0.004 0.000 0.280 275 R C -0.078 176.290 176.300 0.113 0.000 1.058 275 R CA -0.002 56.153 56.100 0.092 0.000 1.057 275 R CB 0.411 30.759 30.300 0.080 0.000 0.973 275 R HN 0.717 nan 8.270 nan 0.000 0.438 276 I N 2.703 123.355 120.570 0.137 0.000 2.588 276 I HA -0.033 4.140 4.170 0.004 0.000 0.283 276 I C 0.760 177.002 176.117 0.209 0.000 1.119 276 I CA 0.332 61.731 61.300 0.166 0.000 1.419 276 I CB 0.883 39.001 38.000 0.195 0.000 1.394 276 I HN 0.718 nan 8.210 nan 0.000 0.562 277 T N 1.907 116.537 114.554 0.126 0.000 2.862 277 T HA 0.201 4.553 4.350 0.004 0.000 0.276 277 T C 0.902 175.471 174.700 -0.219 0.000 0.974 277 T CA -0.550 61.581 62.100 0.053 0.000 0.966 277 T CB 1.450 70.327 68.868 0.015 0.000 1.072 277 T HN 0.747 nan 8.240 nan 0.000 0.538 278 E N 0.368 120.231 120.200 -0.562 0.000 2.058 278 E HA -0.168 4.185 4.350 0.004 0.000 0.194 278 E C 2.131 178.468 176.600 -0.439 0.000 0.997 278 E CA 1.532 57.250 56.400 -1.137 0.000 0.801 278 E CB -0.276 28.807 29.700 -1.029 0.000 0.746 278 E HN 0.690 nan 8.360 nan 0.000 0.450 279 S N 0.762 116.334 115.700 -0.213 0.000 2.356 279 S HA -0.187 4.285 4.470 0.004 0.000 0.223 279 S C 1.747 176.362 174.600 0.025 0.000 1.032 279 S CA 1.509 59.666 58.200 -0.071 0.000 1.005 279 S CB -0.294 62.877 63.200 -0.050 0.000 0.867 279 S HN 0.348 nan 8.310 nan 0.000 0.449 280 E N 0.247 120.468 120.200 0.035 0.000 2.150 280 E HA -0.102 4.251 4.350 0.004 0.000 0.193 280 E C 1.769 178.466 176.600 0.162 0.000 0.985 280 E CA 0.918 57.394 56.400 0.126 0.000 0.814 280 E CB -0.220 29.547 29.700 0.112 0.000 0.752 280 E HN 0.566 nan 8.360 nan 0.000 0.466 281 F N 1.525 121.447 119.950 -0.046 0.000 2.084 281 F HA -0.151 4.378 4.527 0.004 0.000 0.296 281 F C 1.870 177.684 175.800 0.023 0.000 1.111 281 F CA 1.302 59.294 58.000 -0.013 0.000 1.224 281 F CB -0.232 38.711 39.000 -0.094 0.000 0.991 281 F HN -0.114 nan 8.300 nan 0.000 0.471 282 L N -0.490 120.673 121.223 -0.100 0.000 2.079 282 L HA -0.264 4.079 4.340 0.004 0.000 0.210 282 L C 2.582 179.394 176.870 -0.096 0.000 1.081 282 L CA 1.623 56.378 54.840 -0.142 0.000 0.752 282 L CB -1.022 41.037 42.059 0.001 0.000 0.896 282 L HN 0.525 nan 8.230 nan 0.000 0.433 283 W N 1.185 122.411 121.300 -0.124 0.000 2.354 283 W HA -0.213 4.450 4.660 0.004 0.000 0.315 283 W C 2.335 178.791 176.519 -0.104 0.000 1.206 283 W CA 1.582 58.871 57.345 -0.092 0.000 1.290 283 W CB -0.182 29.242 29.460 -0.060 0.000 1.152 283 W HN 0.241 nan 8.180 nan 0.000 0.489 284 Q N -0.938 118.755 119.800 -0.180 0.000 2.079 284 Q HA -0.291 4.051 4.340 0.004 0.000 0.200 284 Q C 2.122 177.936 176.000 -0.310 0.000 0.974 284 Q CA 2.081 57.749 55.803 -0.224 0.000 0.840 284 Q CB -0.619 28.119 28.738 -0.000 0.000 0.898 284 Q HN 0.406 nan 8.270 nan 0.000 0.430 285 H N 1.075 119.863 119.070 -0.470 0.000 2.321 285 H HA -0.030 4.529 4.556 0.004 0.000 0.300 285 H C 1.524 176.615 175.328 -0.394 0.000 1.087 285 H CA 1.584 57.344 56.048 -0.480 0.000 1.319 285 H CB 0.073 29.368 29.762 -0.778 0.000 1.379 285 H HN 0.153 nan 8.280 nan 0.000 0.501 286 N N 0.317 118.744 118.700 -0.456 0.000 2.550 286 N HA -0.101 4.641 4.740 0.004 0.000 0.186 286 N C 1.207 176.402 175.510 -0.526 0.000 1.110 286 N CA 0.389 53.164 53.050 -0.458 0.000 0.912 286 N CB 0.104 38.408 38.487 -0.304 0.000 0.968 286 N HN 0.547 nan 8.380 nan 0.000 0.448 287 Q N 0.385 119.825 119.800 -0.600 0.000 2.311 287 Q HA -0.029 4.314 4.340 0.004 0.000 0.203 287 Q C -0.077 175.698 176.000 -0.376 0.000 0.954 287 Q CA 0.583 56.064 55.803 -0.537 0.000 0.885 287 Q CB -0.017 28.402 28.738 -0.532 0.000 0.963 287 Q HN 0.232 nan 8.270 nan 0.000 0.471 288 D N 0.488 120.640 120.400 -0.413 0.000 2.428 288 D HA 0.126 4.769 4.640 0.004 0.000 0.221 288 D C -1.911 174.101 176.300 -0.481 0.000 1.123 288 D CA -2.207 51.557 54.000 -0.394 0.000 0.869 288 D CB 1.575 42.148 40.800 -0.377 0.000 1.032 288 D HN -0.116 nan 8.370 nan 0.000 0.506 289 P HA -0.161 nan 4.420 nan 0.000 0.215 289 P C 1.673 178.510 177.300 -0.772 0.000 1.153 289 P CA 0.777 63.625 63.100 -0.420 0.000 0.853 289 P CB 0.107 31.698 31.700 -0.182 0.000 0.788 290 M N -0.045 118.750 119.600 -1.342 0.000 2.067 290 M HA -0.128 4.355 4.480 0.004 0.000 0.260 290 M C 1.903 177.585 176.300 -1.031 0.000 1.069 290 M CA 2.385 56.545 55.300 -1.900 0.000 1.117 290 M CB -1.302 30.348 32.600 -1.583 0.000 1.334 290 M HN -0.097 nan 8.290 nan 0.000 0.407 291 A N -0.428 121.976 122.820 -0.693 0.000 1.972 291 A HA -0.062 4.261 4.320 0.004 0.000 0.219 291 A C 2.215 179.519 177.584 -0.465 0.000 1.169 291 A CA 1.640 53.382 52.037 -0.491 0.000 0.635 291 A CB -0.969 17.806 19.000 -0.375 0.000 0.810 291 A HN 0.417 nan 8.150 nan 0.000 0.446 292 V N 0.553 120.157 119.914 -0.518 0.000 2.261 292 V HA -0.245 3.878 4.120 0.004 0.000 0.246 292 V C 2.235 178.205 176.094 -0.206 0.000 1.047 292 V CA 2.359 64.478 62.300 -0.302 0.000 1.015 292 V CB -0.810 30.844 31.823 -0.282 0.000 0.642 292 V HN 0.494 nan 8.190 nan 0.000 0.446 293 D N -0.038 120.203 120.400 -0.264 0.000 2.078 293 D HA -0.127 4.516 4.640 0.004 0.000 0.193 293 D C 2.274 178.420 176.300 -0.256 0.000 0.990 293 D CA 1.086 54.985 54.000 -0.168 0.000 0.827 293 D CB -0.338 40.456 40.800 -0.010 0.000 0.975 293 D HN 0.241 nan 8.370 nan 0.000 0.451 294 K N 0.334 120.428 120.400 -0.509 0.000 2.097 294 K HA -0.097 4.225 4.320 0.004 0.000 0.206 294 K C 2.147 178.350 176.600 -0.661 0.000 1.049 294 K CA 0.275 56.088 56.287 -0.789 0.000 0.933 294 K CB -0.643 30.926 32.500 -1.552 0.000 0.717 294 K HN 0.168 nan 8.250 nan 0.000 0.442 295 L N 0.989 121.963 121.223 -0.414 0.000 2.056 295 L HA -0.061 4.282 4.340 0.004 0.000 0.207 295 L C 2.184 179.042 176.870 -0.020 0.000 1.078 295 L CA 1.915 56.740 54.840 -0.025 0.000 0.749 295 L CB -0.735 41.420 42.059 0.160 0.000 0.901 295 L HN 0.120 nan 8.230 nan 0.000 0.433 296 A N -0.859 121.953 122.820 -0.013 0.000 1.898 296 A HA -0.238 4.084 4.320 0.004 0.000 0.216 296 A C 2.346 179.923 177.584 -0.012 0.000 1.181 296 A CA 1.696 53.760 52.037 0.044 0.000 0.620 296 A CB -0.743 18.280 19.000 0.038 0.000 0.819 296 A HN 0.616 nan 8.150 nan 0.000 0.442 297 E N -0.516 119.636 120.200 -0.079 0.000 2.077 297 E HA -0.120 4.233 4.350 0.004 0.000 0.193 297 E C 2.073 178.592 176.600 -0.135 0.000 0.989 297 E CA 0.992 57.339 56.400 -0.088 0.000 0.800 297 E CB -0.387 29.252 29.700 -0.101 0.000 0.746 297 E HN 0.519 nan 8.360 nan 0.000 0.452 298 G N 1.226 109.906 108.800 -0.201 0.000 2.418 298 G HA2 -0.232 3.731 3.960 0.004 0.000 0.217 298 G HA3 -0.232 3.731 3.960 0.004 0.000 0.217 298 G C 1.580 176.235 174.900 -0.409 0.000 1.158 298 G CA 0.804 45.678 45.100 -0.377 0.000 0.771 298 G HN 0.242 nan 8.290 nan 0.000 0.545 299 I N -0.072 120.397 120.570 -0.170 0.000 2.315 299 I HA -0.115 4.057 4.170 0.004 0.000 0.248 299 I C 3.024 179.156 176.117 0.024 0.000 1.117 299 I CA 0.767 62.042 61.300 -0.041 0.000 1.404 299 I CB -0.178 37.817 38.000 -0.009 0.000 1.071 299 I HN 0.075 nan 8.210 nan 0.000 0.419 300 R N 0.946 121.450 120.500 0.007 0.000 2.073 300 R HA -0.146 4.197 4.340 0.004 0.000 0.234 300 R C 2.339 178.664 176.300 0.042 0.000 1.134 300 R CA 1.365 57.487 56.100 0.037 0.000 0.952 300 R CB -0.223 30.091 30.300 0.023 0.000 0.850 300 R HN 0.333 nan 8.270 nan 0.000 0.433 301 K N -0.243 120.152 120.400 -0.008 0.000 2.057 301 K HA -0.116 4.207 4.320 0.004 0.000 0.207 301 K C 1.923 178.634 176.600 0.186 0.000 1.049 301 K CA 1.220 57.529 56.287 0.037 0.000 0.931 301 K CB -0.151 32.329 32.500 -0.034 0.000 0.714 301 K HN 0.062 nan 8.250 nan 0.000 0.440 302 F N 0.949 120.928 119.950 0.048 0.000 2.293 302 F HA -0.052 4.478 4.527 0.006 0.000 0.300 302 F C 2.391 178.214 175.800 0.039 0.000 1.086 302 F CA 0.450 58.477 58.000 0.045 0.000 1.375 302 F CB -0.974 38.049 39.000 0.039 0.000 1.045 302 F HN 0.021 nan 8.300 nan 0.000 0.516 303 A N 0.179 123.133 122.820 0.224 0.000 1.897 303 A HA -0.074 4.248 4.320 0.004 0.000 0.215 303 A C 2.314 179.964 177.584 0.111 0.000 1.181 303 A CA 1.054 53.175 52.037 0.140 0.000 0.620 303 A CB -0.903 18.165 19.000 0.113 0.000 0.821 303 A HN 0.290 nan 8.150 nan 0.000 0.443 304 I N 0.145 120.780 120.570 0.109 0.000 2.226 304 I HA -0.239 3.934 4.170 0.004 0.000 0.245 304 I C 1.588 177.758 176.117 0.089 0.000 1.100 304 I CA 1.442 62.793 61.300 0.086 0.000 1.374 304 I CB -0.359 37.688 38.000 0.077 0.000 1.057 304 I HN 0.239 nan 8.210 nan 0.000 0.413 305 D N 0.046 120.516 120.400 0.118 0.000 2.219 305 D HA -0.197 4.446 4.640 0.004 0.000 0.205 305 D C 2.074 178.416 176.300 0.070 0.000 0.970 305 D CA 0.919 54.979 54.000 0.101 0.000 0.851 305 D CB -0.116 40.765 40.800 0.135 0.000 0.943 305 D HN 0.303 nan 8.370 nan 0.000 0.488 306 Q N 1.024 120.867 119.800 0.072 0.000 2.083 306 Q HA -0.104 4.239 4.340 0.004 0.000 0.198 306 Q C 1.734 177.760 176.000 0.044 0.000 0.969 306 Q CA 1.334 57.166 55.803 0.047 0.000 0.838 306 Q CB 0.027 28.795 28.738 0.050 0.000 0.900 306 Q HN 0.244 nan 8.270 nan 0.000 0.436 307 E N -0.182 120.049 120.200 0.051 0.000 2.106 307 E HA -0.152 4.200 4.350 0.004 0.000 0.192 307 E C 1.869 178.493 176.600 0.040 0.000 0.984 307 E CA 1.064 57.490 56.400 0.044 0.000 0.806 307 E CB 0.031 29.759 29.700 0.046 0.000 0.750 307 E HN 0.253 nan 8.360 nan 0.000 0.458 308 K N 0.432 120.858 120.400 0.044 0.000 2.148 308 K HA -0.078 4.245 4.320 0.004 0.000 0.204 308 K C 2.114 178.736 176.600 0.035 0.000 1.050 308 K CA 0.601 56.912 56.287 0.040 0.000 0.942 308 K CB 0.016 32.543 32.500 0.045 0.000 0.724 308 K HN 0.155 nan 8.250 nan 0.000 0.446 309 L N 1.001 122.245 121.223 0.035 0.000 2.072 309 L HA -0.154 4.189 4.340 0.004 0.000 0.205 309 L C 1.968 178.855 176.870 0.028 0.000 1.079 309 L CA 1.415 56.273 54.840 0.030 0.000 0.752 309 L CB -0.113 41.961 42.059 0.025 0.000 0.906 309 L HN 0.252 nan 8.230 nan 0.000 0.436 310 E N -0.440 119.777 120.200 0.029 0.000 2.153 310 E HA -0.240 4.112 4.350 0.004 0.000 0.194 310 E C 2.064 178.680 176.600 0.027 0.000 0.988 310 E CA 0.721 57.138 56.400 0.028 0.000 0.811 310 E CB 0.127 29.845 29.700 0.029 0.000 0.746 310 E HN 0.257 nan 8.360 nan 0.000 0.466 311 K N 0.795 121.212 120.400 0.027 0.000 2.002 311 K HA -0.120 4.203 4.320 0.004 0.000 0.209 311 K C 2.132 178.747 176.600 0.024 0.000 1.048 311 K CA 0.993 57.295 56.287 0.025 0.000 0.930 311 K CB -0.305 32.210 32.500 0.026 0.000 0.714 311 K HN 0.181 nan 8.250 nan 0.000 0.438 312 M N 0.576 120.191 119.600 0.026 0.000 2.080 312 M HA -0.198 4.284 4.480 0.004 0.000 0.260 312 M C 1.832 178.147 176.300 0.026 0.000 1.068 312 M CA 1.499 56.814 55.300 0.026 0.000 1.109 312 M CB -0.024 32.593 32.600 0.028 0.000 1.342 312 M HN -0.002 nan 8.290 nan 0.000 0.405 313 I N 0.325 120.911 120.570 0.027 0.000 2.315 313 I HA -0.160 4.013 4.170 0.004 0.000 0.248 313 I C 2.604 178.737 176.117 0.025 0.000 1.117 313 I CA 1.630 62.947 61.300 0.028 0.000 1.404 313 I CB -2.084 35.934 38.000 0.030 0.000 1.071 313 I HN 0.438 nan 8.210 nan 0.000 0.419 314 G N 0.548 109.362 108.800 0.023 0.000 2.432 314 G HA2 -0.216 3.747 3.960 0.004 0.000 0.219 314 G HA3 -0.216 3.747 3.960 0.004 0.000 0.219 314 G C 1.140 176.050 174.900 0.018 0.000 1.135 314 G CA 0.516 45.628 45.100 0.020 0.000 0.767 314 G HN 0.318 nan 8.290 nan 0.000 0.550 315 D N 0.031 120.443 120.400 0.019 0.000 2.363 315 D HA 0.050 4.693 4.640 0.004 0.000 0.220 315 D C 2.073 178.383 176.300 0.017 0.000 0.994 315 D CA 0.302 54.313 54.000 0.017 0.000 0.890 315 D CB 0.209 41.019 40.800 0.018 0.000 0.906 315 D HN 0.332 nan 8.370 nan 0.000 0.530 316 L N -0.356 120.878 121.223 0.019 0.000 2.693 316 L HA 0.230 4.572 4.340 0.004 0.000 0.235 316 L C 0.766 177.647 176.870 0.019 0.000 1.127 316 L CA -0.022 54.830 54.840 0.020 0.000 0.914 316 L CB 0.429 42.502 42.059 0.023 0.000 1.193 316 L HN -0.113 nan 8.230 nan 0.000 0.502 317 L N 0.000 121.233 121.223 0.017 0.000 2.949 317 L HA 0.000 4.343 4.340 0.004 0.000 0.249 317 L CA 0.000 54.848 54.840 0.014 0.000 0.813 317 L CB 0.000 42.067 42.059 0.014 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502