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 3djc_1_I DATA FIRST_RESID 1 DATA SEQUENCE LILCIDVGNS HIYGGVFDGD EIKLRFRHTS KVSTSDELGI FLKSVLRENN DATA SEQUENCE CSPETIRKIA ICSVVPQVDY SLRSACVKYF SIDPFLLQAG VKTGLNIKYR DATA SEQUENCE NPVEVGADRI ANAIAATHSF PNQNIIVIDF GTATTFCAIS HKKAYLGGAI DATA SEQUENCE LPGLRLSADA LSKNTAKLPS VEIIKTESVV GRSTIESIQS GVYYGVLGAC DATA SEQUENCE KELIQRIHHE AFNGDQILIL ATGGFASLFD KQGLYDHLVP DLVLQGIRLA DATA SEQUENCE AMMNT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.877 176.870 0.011 0.000 1.165 1 L CA 0.000 54.854 54.840 0.023 0.000 0.813 1 L CB 0.000 42.071 42.059 0.019 0.000 0.961 2 I N 3.609 124.200 120.570 0.035 0.000 2.493 2 I HA 0.516 4.687 4.170 0.003 0.000 0.298 2 I C -1.293 174.864 176.117 0.067 0.000 0.998 2 I CA -0.849 60.456 61.300 0.007 0.000 1.137 2 I CB 2.025 39.987 38.000 -0.063 0.000 1.310 2 I HN 0.600 nan 8.210 nan 0.000 0.445 3 L N 8.455 129.684 121.223 0.010 0.000 2.305 3 L HA 0.469 4.811 4.340 0.003 0.000 0.284 3 L C -1.075 175.811 176.870 0.025 0.000 1.013 3 L CA -0.132 54.725 54.840 0.028 0.000 0.819 3 L CB 0.868 42.894 42.059 -0.056 0.000 1.227 3 L HN 0.566 nan 8.230 nan 0.000 0.417 4 C N 6.257 125.595 119.300 0.063 0.000 2.281 4 C HA 0.593 5.055 4.460 0.003 0.000 0.325 4 C C 0.256 175.215 174.990 -0.051 0.000 1.282 4 C CA -0.916 58.117 59.018 0.024 0.000 1.640 4 C CB -0.116 27.672 27.740 0.080 0.000 2.288 4 C HN 0.679 nan 8.230 nan 0.000 0.507 5 I N 2.930 123.486 120.570 -0.024 0.000 2.377 5 I HA 0.327 4.499 4.170 0.003 0.000 0.293 5 I C -0.403 175.713 176.117 -0.003 0.000 0.987 5 I CA 0.118 61.404 61.300 -0.024 0.000 1.185 5 I CB 1.393 39.414 38.000 0.034 0.000 1.341 5 I HN 0.582 nan 8.210 nan 0.000 0.455 6 D N 5.570 125.978 120.400 0.014 0.000 2.256 6 D HA 0.436 5.077 4.640 0.003 0.000 0.246 6 D C -1.036 175.323 176.300 0.099 0.000 1.042 6 D CA -0.354 53.687 54.000 0.068 0.000 0.841 6 D CB 1.969 42.846 40.800 0.128 0.000 1.223 6 D HN 0.150 nan 8.370 nan 0.000 0.470 7 V N 3.881 123.841 119.914 0.076 0.000 2.257 7 V HA 0.631 4.752 4.120 0.003 0.000 0.269 7 V C 1.072 177.209 176.094 0.072 0.000 1.040 7 V CA -0.664 61.685 62.300 0.082 0.000 0.813 7 V CB 0.705 32.564 31.823 0.060 0.000 1.065 7 V HN 0.636 nan 8.190 nan 0.000 0.457 8 G N 2.506 111.362 108.800 0.093 0.000 2.528 8 G HA2 0.224 4.186 3.960 0.003 0.000 0.289 8 G HA3 0.224 4.186 3.960 0.003 0.000 0.289 8 G C 0.656 175.584 174.900 0.047 0.000 1.192 8 G CA -0.548 44.595 45.100 0.072 0.000 0.921 8 G HN 0.550 nan 8.290 nan 0.000 0.512 9 N N -0.299 118.418 118.700 0.028 0.000 2.396 9 N HA -0.140 4.601 4.740 0.003 0.000 0.180 9 N C 2.305 177.792 175.510 -0.038 0.000 1.028 9 N CA 1.509 54.562 53.050 0.004 0.000 0.893 9 N CB 0.143 38.635 38.487 0.008 0.000 0.967 9 N HN 0.499 nan 8.380 nan 0.000 0.440 10 S N -0.313 115.355 115.700 -0.054 0.000 2.412 10 S HA 0.068 4.540 4.470 0.003 0.000 0.223 10 S C 0.705 175.058 174.600 -0.412 0.000 1.048 10 S CA 0.277 58.351 58.200 -0.210 0.000 0.954 10 S CB 0.116 63.236 63.200 -0.133 0.000 0.840 10 S HN 0.213 nan 8.310 nan 0.000 0.503 11 H N -0.304 118.777 119.070 0.019 0.000 2.895 11 H HA 0.501 5.059 4.556 0.003 0.000 0.373 11 H C -1.180 174.201 175.328 0.088 0.000 1.174 11 H CA -0.916 55.154 56.048 0.037 0.000 1.144 11 H CB 1.618 31.392 29.762 0.020 0.000 1.793 11 H HN 0.161 nan 8.280 nan 0.000 0.551 12 I N 2.655 123.385 120.570 0.267 0.000 2.337 12 I HA -0.000 4.171 4.170 0.003 0.000 0.291 12 I C -0.660 175.644 176.117 0.313 0.000 1.046 12 I CA -0.260 61.195 61.300 0.258 0.000 1.324 12 I CB 0.202 38.359 38.000 0.261 0.000 1.409 12 I HN 0.319 nan 8.210 nan 0.000 0.494 13 Y N 6.353 126.690 120.300 0.061 0.000 2.328 13 Y HA 0.725 5.277 4.550 0.003 0.000 0.337 13 Y C 0.080 175.854 175.900 -0.210 0.000 0.966 13 Y CA -1.162 56.900 58.100 -0.064 0.000 1.136 13 Y CB 1.524 39.954 38.460 -0.050 0.000 1.170 13 Y HN 0.516 nan 8.280 nan 0.000 0.470 14 G N 1.951 110.241 108.800 -0.850 0.000 2.498 14 G HA2 0.633 4.595 3.960 0.003 0.000 0.312 14 G HA3 0.633 4.595 3.960 0.003 0.000 0.312 14 G C -1.152 172.928 174.900 -1.367 0.000 1.230 14 G CA -0.833 43.520 45.100 -1.245 0.000 0.968 14 G HN 1.065 nan 8.290 nan 0.000 0.481 15 G N -1.112 107.221 108.800 -0.778 0.000 2.659 15 G HA2 0.547 4.508 3.960 0.003 0.000 0.291 15 G HA3 0.547 4.508 3.960 0.003 0.000 0.291 15 G C -1.448 173.312 174.900 -0.232 0.000 1.379 15 G CA -0.349 44.434 45.100 -0.529 0.000 1.254 15 G HN 1.275 nan 8.290 nan 0.000 0.590 16 V N 3.621 123.454 119.914 -0.134 0.000 2.385 16 V HA 0.708 4.830 4.120 0.003 0.000 0.269 16 V C -0.850 175.191 176.094 -0.089 0.000 1.043 16 V CA -0.778 61.518 62.300 -0.007 0.000 0.906 16 V CB 0.053 31.905 31.823 0.049 0.000 0.995 16 V HN 0.417 nan 8.190 nan 0.000 0.467 17 F N 4.765 124.679 119.950 -0.060 0.000 2.411 17 F HA 0.358 4.887 4.527 0.003 0.000 0.350 17 F C 0.702 176.478 175.800 -0.041 0.000 1.114 17 F CA -0.575 57.393 58.000 -0.054 0.000 1.135 17 F CB 1.078 40.038 39.000 -0.066 0.000 1.120 17 F HN 0.522 nan 8.300 nan 0.000 0.495 18 D N 2.949 123.412 120.400 0.106 0.000 2.551 18 D HA 0.344 4.986 4.640 0.003 0.000 0.223 18 D C 0.995 177.345 176.300 0.083 0.000 1.144 18 D CA 1.068 55.109 54.000 0.069 0.000 1.025 18 D CB -0.183 40.634 40.800 0.027 0.000 1.085 18 D HN 0.753 nan 8.370 nan 0.000 0.506 19 G N 3.837 112.690 108.800 0.088 0.000 4.766 19 G HA2 -0.377 3.585 3.960 0.003 0.000 0.314 19 G HA3 -0.377 3.585 3.960 0.003 0.000 0.314 19 G C 0.871 175.820 174.900 0.081 0.000 1.427 19 G CA 0.515 45.645 45.100 0.051 0.000 1.024 19 G HN 0.516 nan 8.290 nan 0.000 0.754 20 D N 1.994 122.455 120.400 0.102 0.000 2.454 20 D HA 0.186 4.828 4.640 0.003 0.000 0.219 20 D C 1.091 177.525 176.300 0.222 0.000 1.081 20 D CA 1.037 55.110 54.000 0.122 0.000 0.867 20 D CB 0.422 41.254 40.800 0.054 0.000 1.054 20 D HN 0.820 nan 8.370 nan 0.000 0.500 21 E N 1.326 121.621 120.200 0.158 0.000 2.195 21 E HA 0.457 4.809 4.350 0.003 0.000 0.271 21 E C -0.241 176.316 176.600 -0.072 0.000 0.923 21 E CA -0.725 55.710 56.400 0.058 0.000 0.790 21 E CB 2.159 31.868 29.700 0.016 0.000 1.155 21 E HN -0.080 nan 8.360 nan 0.000 0.402 22 I N 3.060 123.462 120.570 -0.281 0.000 2.363 22 I HA 0.050 4.221 4.170 0.003 0.000 0.292 22 I C 1.421 177.390 176.117 -0.245 0.000 1.075 22 I CA -0.338 60.659 61.300 -0.505 0.000 1.333 22 I CB 0.614 38.206 38.000 -0.679 0.000 1.415 22 I HN 0.673 nan 8.210 nan 0.000 0.502 23 K N 5.489 125.780 120.400 -0.181 0.000 2.103 23 K HA 0.009 4.330 4.320 0.003 0.000 0.204 23 K C 0.114 176.668 176.600 -0.077 0.000 1.052 23 K CA 1.092 57.325 56.287 -0.090 0.000 0.945 23 K CB 0.332 32.803 32.500 -0.047 0.000 0.722 23 K HN 0.586 nan 8.250 nan 0.000 0.443 24 L N 0.063 121.229 121.223 -0.095 0.000 2.556 24 L HA 0.346 4.688 4.340 0.003 0.000 0.257 24 L C -1.935 174.896 176.870 -0.064 0.000 0.955 24 L CA -0.735 54.084 54.840 -0.035 0.000 0.850 24 L CB 1.776 43.853 42.059 0.029 0.000 1.398 24 L HN 0.015 nan 8.230 nan 0.000 0.412 25 R N 2.402 122.889 120.500 -0.023 0.000 2.854 25 R HA 0.837 5.179 4.340 0.003 0.000 0.271 25 R C -1.569 174.799 176.300 0.113 0.000 0.994 25 R CA -0.411 55.631 56.100 -0.098 0.000 0.945 25 R CB 1.833 32.073 30.300 -0.101 0.000 1.194 25 R HN 0.751 nan 8.270 nan 0.000 0.476 26 F N -1.637 118.358 119.950 0.075 0.000 2.789 26 F HA 0.746 5.275 4.527 0.002 0.000 0.319 26 F C -1.287 174.690 175.800 0.296 0.000 1.168 26 F CA -1.376 56.726 58.000 0.169 0.000 0.934 26 F CB 1.679 40.760 39.000 0.136 0.000 1.375 26 F HN 0.614 nan 8.300 nan 0.000 0.480 27 R N 0.330 121.219 120.500 0.649 0.000 2.566 27 R HA 0.452 4.793 4.340 0.003 0.000 0.271 27 R C -2.351 174.219 176.300 0.449 0.000 1.071 27 R CA -0.858 55.508 56.100 0.443 0.000 0.915 27 R CB 1.862 32.244 30.300 0.137 0.000 1.228 27 R HN 0.983 nan 8.270 nan 0.000 0.449 28 H N 0.338 119.517 119.070 0.182 0.000 2.679 28 H HA 0.354 4.912 4.556 0.003 0.000 0.360 28 H C -1.027 174.315 175.328 0.023 0.000 1.105 28 H CA -0.229 55.734 56.048 -0.141 0.000 1.196 28 H CB 2.079 31.584 29.762 -0.428 0.000 1.636 28 H HN 0.442 nan 8.280 nan 0.000 0.531 29 T N 3.459 117.762 114.554 -0.419 0.000 2.817 29 T HA 0.062 4.413 4.350 0.003 0.000 0.295 29 T C 0.127 174.719 174.700 -0.179 0.000 0.958 29 T CA 0.145 62.091 62.100 -0.257 0.000 1.157 29 T CB -0.233 68.471 68.868 -0.273 0.000 0.898 29 T HN 0.648 nan 8.240 nan 0.000 0.536 30 S N 3.757 119.416 115.700 -0.069 0.000 2.670 30 S HA 0.281 4.753 4.470 0.003 0.000 0.328 30 S C -0.126 174.462 174.600 -0.020 0.000 1.179 30 S CA -0.611 57.591 58.200 0.004 0.000 1.194 30 S CB -0.059 63.144 63.200 0.005 0.000 1.359 30 S HN 0.523 nan 8.310 nan 0.000 0.555 31 K N 1.724 122.128 120.400 0.007 0.000 2.400 31 K HA 0.479 4.800 4.320 0.003 0.000 0.246 31 K C -0.889 175.735 176.600 0.039 0.000 0.995 31 K CA -1.155 55.134 56.287 0.003 0.000 0.840 31 K CB 1.926 34.412 32.500 -0.024 0.000 1.293 31 K HN 0.336 nan 8.250 nan 0.000 0.445 32 V N 2.960 122.893 119.914 0.032 0.000 2.356 32 V HA 0.184 4.306 4.120 0.003 0.000 0.244 32 V C -0.610 175.517 176.094 0.054 0.000 1.120 32 V CA 0.642 62.969 62.300 0.045 0.000 1.181 32 V CB -0.701 31.143 31.823 0.035 0.000 1.244 32 V HN 0.712 nan 8.190 nan 0.000 0.487 33 S N 4.225 119.968 115.700 0.071 0.000 2.707 33 S HA 0.652 5.123 4.470 0.003 0.000 0.276 33 S C 0.361 175.003 174.600 0.070 0.000 1.179 33 S CA -0.053 58.192 58.200 0.074 0.000 0.992 33 S CB 1.568 64.823 63.200 0.092 0.000 1.030 33 S HN 0.970 nan 8.310 nan 0.000 0.554 34 T N -0.792 113.800 114.554 0.064 0.000 2.897 34 T HA 0.336 4.688 4.350 0.003 0.000 0.278 34 T C 1.066 175.803 174.700 0.063 0.000 0.981 34 T CA -0.740 61.403 62.100 0.072 0.000 0.973 34 T CB 0.858 69.768 68.868 0.070 0.000 1.092 34 T HN 0.344 nan 8.240 nan 0.000 0.543 35 S N 0.238 115.982 115.700 0.073 0.000 2.469 35 S HA -0.078 4.393 4.470 0.003 0.000 0.238 35 S C 1.027 175.711 174.600 0.139 0.000 0.998 35 S CA 0.867 59.111 58.200 0.074 0.000 0.957 35 S CB -0.311 62.918 63.200 0.049 0.000 0.764 35 S HN 0.728 nan 8.310 nan 0.000 0.514 36 D N 0.726 121.200 120.400 0.123 0.000 2.431 36 D HA 0.079 4.720 4.640 0.003 0.000 0.227 36 D C 1.696 177.977 176.300 -0.032 0.000 1.030 36 D CA 0.303 54.393 54.000 0.149 0.000 0.897 36 D CB -0.022 40.889 40.800 0.186 0.000 1.058 36 D HN 0.381 nan 8.370 nan 0.000 0.500 37 E N 0.988 121.186 120.200 -0.003 0.000 2.051 37 E HA -0.097 4.255 4.350 0.003 0.000 0.192 37 E C 2.285 178.847 176.600 -0.063 0.000 0.991 37 E CA 0.612 57.003 56.400 -0.014 0.000 0.799 37 E CB 0.049 29.768 29.700 0.031 0.000 0.748 37 E HN 0.151 nan 8.360 nan 0.000 0.449 38 L N -0.002 121.173 121.223 -0.079 0.000 2.046 38 L HA -0.113 4.228 4.340 0.003 0.000 0.208 38 L C 2.496 179.284 176.870 -0.137 0.000 1.077 38 L CA 1.240 56.013 54.840 -0.113 0.000 0.747 38 L CB -0.451 41.571 42.059 -0.061 0.000 0.896 38 L HN 0.237 nan 8.230 nan 0.000 0.432 39 G N -0.281 108.329 108.800 -0.316 0.000 2.443 39 G HA2 -0.171 3.790 3.960 0.003 0.000 0.219 39 G HA3 -0.171 3.790 3.960 0.003 0.000 0.219 39 G C 1.478 175.858 174.900 -0.866 0.000 1.131 39 G CA 0.283 44.926 45.100 -0.762 0.000 0.775 39 G HN 0.143 nan 8.290 nan 0.000 0.547 40 I N 0.210 120.436 120.570 -0.572 0.000 2.193 40 I HA 0.026 4.198 4.170 0.003 0.000 0.240 40 I C 2.359 178.367 176.117 -0.182 0.000 1.084 40 I CA 0.316 61.417 61.300 -0.330 0.000 1.365 40 I CB -1.381 36.523 38.000 -0.160 0.000 1.064 40 I HN 0.218 nan 8.210 nan 0.000 0.410 41 F N 1.900 121.716 119.950 -0.224 0.000 2.095 41 F HA -0.227 4.302 4.527 0.003 0.000 0.298 41 F C 2.369 178.041 175.800 -0.213 0.000 1.104 41 F CA 1.730 59.625 58.000 -0.176 0.000 1.232 41 F CB -0.494 38.399 39.000 -0.178 0.000 0.987 41 F HN -0.071 nan 8.300 nan 0.000 0.475 42 L N 0.196 121.256 121.223 -0.272 0.000 2.046 42 L HA -0.234 4.108 4.340 0.003 0.000 0.208 42 L C 2.434 179.175 176.870 -0.216 0.000 1.077 42 L CA 1.698 56.371 54.840 -0.279 0.000 0.747 42 L CB -0.634 41.523 42.059 0.165 0.000 0.896 42 L HN 0.080 nan 8.230 nan 0.000 0.432 43 K N -1.331 118.931 120.400 -0.230 0.000 2.366 43 K HA -0.046 4.275 4.320 0.003 0.000 0.198 43 K C 2.273 178.738 176.600 -0.225 0.000 1.044 43 K CA 0.648 56.794 56.287 -0.236 0.000 0.973 43 K CB 0.198 32.479 32.500 -0.365 0.000 0.767 43 K HN 0.100 nan 8.250 nan 0.000 0.475 44 S N 0.219 115.748 115.700 -0.286 0.000 2.387 44 S HA -0.033 4.438 4.470 0.003 0.000 0.221 44 S C 1.806 176.215 174.600 -0.319 0.000 1.041 44 S CA 0.310 58.363 58.200 -0.245 0.000 0.959 44 S CB 0.033 63.123 63.200 -0.183 0.000 0.843 44 S HN 0.105 nan 8.310 nan 0.000 0.488 45 V N 2.124 121.692 119.914 -0.577 0.000 2.568 45 V HA -0.100 4.021 4.120 0.003 0.000 0.253 45 V C 1.984 177.814 176.094 -0.440 0.000 1.072 45 V CA 1.620 63.538 62.300 -0.638 0.000 1.084 45 V CB -0.397 30.681 31.823 -1.242 0.000 0.676 45 V HN 0.469 nan 8.190 nan 0.000 0.469 46 L N -0.741 120.252 121.223 -0.384 0.000 2.044 46 L HA -0.090 4.252 4.340 0.003 0.000 0.205 46 L C 2.709 179.507 176.870 -0.121 0.000 1.075 46 L CA 1.893 56.615 54.840 -0.197 0.000 0.747 46 L CB -0.612 41.386 42.059 -0.102 0.000 0.903 46 L HN 0.199 nan 8.230 nan 0.000 0.435 47 R N 0.072 120.500 120.500 -0.121 0.000 2.096 47 R HA -0.152 4.190 4.340 0.003 0.000 0.235 47 R C 2.057 178.315 176.300 -0.071 0.000 1.127 47 R CA 1.276 57.327 56.100 -0.081 0.000 0.968 47 R CB 0.075 30.326 30.300 -0.082 0.000 0.861 47 R HN 0.311 nan 8.270 nan 0.000 0.440 48 E N 0.111 120.257 120.200 -0.090 0.000 2.285 48 E HA -0.064 4.288 4.350 0.003 0.000 0.194 48 E C 0.328 176.898 176.600 -0.050 0.000 0.997 48 E CA 0.506 56.868 56.400 -0.064 0.000 0.845 48 E CB -0.020 29.641 29.700 -0.065 0.000 0.782 48 E HN 0.308 nan 8.360 nan 0.000 0.491 49 N N 1.317 119.981 118.700 -0.060 0.000 2.451 49 N HA 0.063 4.805 4.740 0.003 0.000 0.264 49 N C -0.694 174.801 175.510 -0.026 0.000 1.167 49 N CA -0.061 52.968 53.050 -0.036 0.000 0.898 49 N CB -0.098 38.370 38.487 -0.032 0.000 1.176 49 N HN 0.164 nan 8.380 nan 0.000 0.507 50 N N -0.695 117.990 118.700 -0.026 0.000 2.714 50 N HA -0.200 4.542 4.740 0.003 0.000 0.250 50 N C -0.724 174.778 175.510 -0.014 0.000 1.117 50 N CA 0.452 53.491 53.050 -0.017 0.000 0.719 50 N CB -1.429 37.051 38.487 -0.012 0.000 1.081 50 N HN 0.330 nan 8.380 nan 0.000 0.557 51 C N 0.691 119.981 119.300 -0.018 0.000 2.478 51 C HA 0.518 4.980 4.460 0.003 0.000 0.334 51 C C 0.527 175.515 174.990 -0.003 0.000 1.106 51 C CA -0.628 58.386 59.018 -0.007 0.000 1.363 51 C CB 0.658 28.395 27.740 -0.004 0.000 1.941 51 C HN 0.383 nan 8.230 nan 0.000 0.436 52 S N 5.775 121.478 115.700 0.006 0.000 2.537 52 S HA 0.240 4.712 4.470 0.003 0.000 0.286 52 S C -1.191 173.438 174.600 0.049 0.000 1.299 52 S CA -0.500 57.708 58.200 0.013 0.000 1.067 52 S CB 0.947 64.154 63.200 0.012 0.000 0.864 52 S HN 0.753 nan 8.310 nan 0.000 0.494 53 P HA -0.059 nan 4.420 nan 0.000 0.221 53 P C 0.614 178.059 177.300 0.241 0.000 1.145 53 P CA 0.924 64.143 63.100 0.199 0.000 0.795 53 P CB 0.165 31.908 31.700 0.072 0.000 0.775 54 E N -1.576 118.696 120.200 0.119 0.000 2.299 54 E HA -0.055 4.297 4.350 0.003 0.000 0.193 54 E C 1.693 178.345 176.600 0.086 0.000 0.998 54 E CA 1.076 57.538 56.400 0.104 0.000 0.851 54 E CB -1.172 28.560 29.700 0.052 0.000 0.795 54 E HN 0.269 nan 8.360 nan 0.000 0.492 55 T N 0.724 115.318 114.554 0.067 0.000 2.995 55 T HA -0.003 4.349 4.350 0.003 0.000 0.269 55 T C 0.852 175.573 174.700 0.036 0.000 1.091 55 T CA 0.278 62.403 62.100 0.042 0.000 1.128 55 T CB 0.007 68.893 68.868 0.030 0.000 0.891 55 T HN -0.007 nan 8.240 nan 0.000 0.492 56 I N 2.437 123.034 120.570 0.045 0.000 2.533 56 I HA 0.225 4.397 4.170 0.003 0.000 0.284 56 I C 1.270 177.387 176.117 -0.001 0.000 1.109 56 I CA 0.135 61.430 61.300 -0.008 0.000 1.412 56 I CB 0.929 38.866 38.000 -0.106 0.000 1.396 56 I HN 0.011 nan 8.210 nan 0.000 0.543 57 R N 5.077 125.567 120.500 -0.017 0.000 2.121 57 R HA 0.234 4.575 4.340 0.003 0.000 0.206 57 R C 0.177 176.463 176.300 -0.024 0.000 1.094 57 R CA 1.136 57.232 56.100 -0.007 0.000 1.055 57 R CB 0.444 30.741 30.300 -0.006 0.000 0.964 57 R HN 0.507 nan 8.270 nan 0.000 0.473 58 K N -0.235 120.140 120.400 -0.043 0.000 2.350 58 K HA 0.492 4.814 4.320 0.003 0.000 0.241 58 K C -0.828 175.732 176.600 -0.067 0.000 0.994 58 K CA -0.760 55.500 56.287 -0.044 0.000 0.839 58 K CB 2.566 35.040 32.500 -0.043 0.000 1.244 58 K HN -0.086 nan 8.250 nan 0.000 0.443 59 I N 0.734 121.279 120.570 -0.041 0.000 2.686 59 I HA 0.421 4.593 4.170 0.003 0.000 0.295 59 I C -1.230 174.913 176.117 0.044 0.000 1.114 59 I CA -0.811 60.465 61.300 -0.040 0.000 1.038 59 I CB 2.271 40.217 38.000 -0.090 0.000 1.238 59 I HN 0.662 nan 8.210 nan 0.000 0.420 60 A N 7.038 129.893 122.820 0.058 0.000 2.375 60 A HA 0.813 5.134 4.320 0.003 0.000 0.295 60 A C -1.034 176.586 177.584 0.060 0.000 1.066 60 A CA -0.331 51.802 52.037 0.160 0.000 0.722 60 A CB 0.864 20.007 19.000 0.239 0.000 1.206 60 A HN 0.626 nan 8.150 nan 0.000 0.435 61 I N 2.004 122.559 120.570 -0.025 0.000 2.362 61 I HA 0.301 4.472 4.170 0.003 0.000 0.289 61 I C -0.179 175.875 176.117 -0.106 0.000 0.994 61 I CA -0.436 60.828 61.300 -0.059 0.000 1.158 61 I CB 1.505 39.469 38.000 -0.060 0.000 1.315 61 I HN 0.649 nan 8.210 nan 0.000 0.451 62 C N 5.394 124.666 119.300 -0.046 0.000 2.365 62 C HA 0.782 5.244 4.460 0.003 0.000 0.351 62 C C 0.239 175.213 174.990 -0.027 0.000 1.240 62 C CA -0.101 58.890 59.018 -0.044 0.000 2.062 62 C CB 0.503 28.239 27.740 -0.005 0.000 2.387 62 C HN 0.861 nan 8.230 nan 0.000 0.537 63 S N 3.240 118.918 115.700 -0.036 0.000 2.546 63 S HA 0.605 5.076 4.470 0.003 0.000 0.272 63 S C -0.598 173.993 174.600 -0.015 0.000 1.140 63 S CA -0.578 57.612 58.200 -0.018 0.000 0.920 63 S CB 1.645 64.828 63.200 -0.028 0.000 1.083 63 S HN 0.764 nan 8.310 nan 0.000 0.476 64 V N 1.844 121.759 119.914 0.003 0.000 3.426 64 V HA 0.309 4.431 4.120 0.003 0.000 0.279 64 V C -0.814 175.287 176.094 0.011 0.000 1.544 64 V CA 0.275 62.577 62.300 0.003 0.000 1.017 64 V CB 0.832 32.660 31.823 0.008 0.000 0.821 64 V HN 0.808 nan 8.190 nan 0.000 0.432 65 V N 2.783 122.708 119.914 0.018 0.000 2.293 65 V HA 0.368 4.490 4.120 0.003 0.000 0.275 65 V C -1.603 174.506 176.094 0.024 0.000 1.021 65 V CA -1.099 61.214 62.300 0.022 0.000 0.815 65 V CB 0.939 32.779 31.823 0.028 0.000 1.025 65 V HN 0.282 nan 8.190 nan 0.000 0.448 66 P HA -0.053 nan 4.420 nan 0.000 0.225 66 P C 1.366 178.689 177.300 0.038 0.000 1.156 66 P CA 0.856 63.970 63.100 0.024 0.000 0.787 66 P CB 0.331 32.040 31.700 0.015 0.000 0.802 67 Q N -0.689 119.133 119.800 0.036 0.000 2.297 67 Q HA -0.020 4.322 4.340 0.003 0.000 0.204 67 Q C 1.591 177.631 176.000 0.066 0.000 0.962 67 Q CA 0.954 56.784 55.803 0.044 0.000 0.879 67 Q CB -0.223 28.533 28.738 0.030 0.000 0.947 67 Q HN 0.184 nan 8.270 nan 0.000 0.462 68 V N 0.453 120.404 119.914 0.063 0.000 3.235 68 V HA -0.103 4.019 4.120 0.003 0.000 0.259 68 V C 1.136 177.277 176.094 0.077 0.000 1.133 68 V CA 0.991 63.334 62.300 0.071 0.000 1.128 68 V CB -0.133 31.729 31.823 0.065 0.000 0.757 68 V HN 0.167 nan 8.190 nan 0.000 0.469 69 D N -0.130 120.317 120.400 0.078 0.000 2.117 69 D HA -0.179 4.463 4.640 0.003 0.000 0.198 69 D C 1.888 178.247 176.300 0.097 0.000 0.982 69 D CA 1.271 55.313 54.000 0.070 0.000 0.828 69 D CB -0.166 40.666 40.800 0.054 0.000 0.967 69 D HN 0.527 nan 8.370 nan 0.000 0.464 70 Y N 1.003 121.312 120.300 0.015 0.000 2.181 70 Y HA -0.156 4.395 4.550 0.002 0.000 0.288 70 Y C 2.198 178.117 175.900 0.031 0.000 1.146 70 Y CA 1.562 59.673 58.100 0.018 0.000 1.164 70 Y CB -0.069 38.400 38.460 0.016 0.000 0.982 70 Y HN -0.137 nan 8.280 nan 0.000 0.515 71 S N -0.415 115.288 115.700 0.005 0.000 2.486 71 S HA -0.006 4.466 4.470 0.003 0.000 0.220 71 S C 1.652 176.234 174.600 -0.029 0.000 1.011 71 S CA 0.593 58.760 58.200 -0.055 0.000 0.921 71 S CB -0.172 63.070 63.200 0.070 0.000 0.785 71 S HN 0.395 nan 8.310 nan 0.000 0.517 72 L N 2.256 123.480 121.223 0.002 0.000 2.131 72 L HA 0.208 4.549 4.340 0.003 0.000 0.206 72 L C 2.252 179.130 176.870 0.013 0.000 1.087 72 L CA 1.450 56.304 54.840 0.023 0.000 0.767 72 L CB -0.405 41.677 42.059 0.039 0.000 0.917 72 L HN 0.097 nan 8.230 nan 0.000 0.441 73 R N -1.225 119.259 120.500 -0.028 0.000 2.075 73 R HA -0.144 4.197 4.340 0.003 0.000 0.232 73 R C 2.362 178.629 176.300 -0.056 0.000 1.126 73 R CA 1.517 57.593 56.100 -0.041 0.000 0.963 73 R CB -0.360 29.901 30.300 -0.065 0.000 0.858 73 R HN 0.451 nan 8.270 nan 0.000 0.435 74 S N -0.227 115.394 115.700 -0.131 0.000 2.402 74 S HA -0.040 4.431 4.470 0.003 0.000 0.229 74 S C 1.859 176.473 174.600 0.024 0.000 1.021 74 S CA 0.969 59.096 58.200 -0.121 0.000 0.974 74 S CB -0.063 62.982 63.200 -0.258 0.000 0.800 74 S HN 0.508 nan 8.310 nan 0.000 0.484 75 A N -0.159 122.706 122.820 0.076 0.000 2.067 75 A HA -0.038 4.284 4.320 0.003 0.000 0.219 75 A C 2.319 180.070 177.584 0.278 0.000 1.158 75 A CA 1.395 53.550 52.037 0.196 0.000 0.661 75 A CB -1.042 18.026 19.000 0.115 0.000 0.801 75 A HN 0.719 nan 8.150 nan 0.000 0.452 76 C N -1.250 118.174 119.300 0.206 0.000 2.538 76 C HA 0.035 4.497 4.460 0.003 0.000 0.281 76 C C 2.757 177.871 174.990 0.206 0.000 1.320 76 C CA 0.749 59.922 59.018 0.259 0.000 1.714 76 C CB -0.911 26.910 27.740 0.135 0.000 2.095 76 C HN 0.606 nan 8.230 nan 0.000 0.497 77 V N 0.641 120.617 119.914 0.104 0.000 2.427 77 V HA -0.162 3.960 4.120 0.003 0.000 0.248 77 V C 2.287 178.397 176.094 0.028 0.000 1.051 77 V CA 2.112 64.446 62.300 0.056 0.000 1.048 77 V CB -0.877 30.954 31.823 0.013 0.000 0.666 77 V HN 0.558 nan 8.190 nan 0.000 0.456 78 K N -0.809 119.598 120.400 0.011 0.000 2.021 78 K HA -0.061 4.260 4.320 0.003 0.000 0.205 78 K C 2.114 178.591 176.600 -0.206 0.000 1.047 78 K CA 1.692 57.904 56.287 -0.124 0.000 0.943 78 K CB -0.190 32.192 32.500 -0.195 0.000 0.725 78 K HN 0.542 nan 8.250 nan 0.000 0.439 79 Y N -1.512 118.751 120.300 -0.061 0.000 2.476 79 Y HA 0.093 4.645 4.550 0.003 0.000 0.283 79 Y C 1.359 177.072 175.900 -0.311 0.000 1.109 79 Y CA 0.509 58.488 58.100 -0.202 0.000 1.246 79 Y CB 0.440 38.728 38.460 -0.288 0.000 1.068 79 Y HN -0.007 nan 8.280 nan 0.000 0.552 80 F N -1.417 118.606 119.950 0.120 0.000 2.720 80 F HA 0.126 4.654 4.527 0.002 0.000 0.301 80 F C 1.104 176.922 175.800 0.030 0.000 1.103 80 F CA 0.174 58.212 58.000 0.063 0.000 1.291 80 F CB 0.342 39.375 39.000 0.055 0.000 1.086 80 F HN -0.297 nan 8.300 nan 0.000 0.592 81 S N 1.070 116.868 115.700 0.164 0.000 3.561 81 S HA -0.221 4.250 4.470 0.003 0.000 0.318 81 S C -0.121 174.536 174.600 0.095 0.000 1.181 81 S CA 0.400 58.654 58.200 0.090 0.000 0.916 81 S CB -2.340 60.891 63.200 0.051 0.000 0.966 81 S HN 0.310 nan 8.310 nan 0.000 0.550 82 I N 1.168 121.813 120.570 0.125 0.000 2.465 82 I HA 0.339 4.511 4.170 0.003 0.000 0.291 82 I C -0.093 176.061 176.117 0.063 0.000 1.014 82 I CA -0.613 60.736 61.300 0.081 0.000 1.093 82 I CB 1.403 39.442 38.000 0.064 0.000 1.267 82 I HN -0.023 nan 8.210 nan 0.000 0.431 83 D N 8.483 128.909 120.400 0.043 0.000 2.316 83 D HA 0.248 4.890 4.640 0.003 0.000 0.245 83 D C -2.202 174.122 176.300 0.040 0.000 1.171 83 D CA -1.261 52.761 54.000 0.035 0.000 0.856 83 D CB 1.265 42.082 40.800 0.029 0.000 1.090 83 D HN 0.203 nan 8.370 nan 0.000 0.476 84 P HA 0.120 nan 4.420 nan 0.000 0.275 84 P C -0.274 177.065 177.300 0.066 0.000 1.228 84 P CA -0.557 62.566 63.100 0.040 0.000 0.786 84 P CB 0.461 32.166 31.700 0.009 0.000 0.927 85 F N 3.828 123.757 119.950 -0.034 0.000 2.495 85 F HA 0.234 4.763 4.527 0.003 0.000 0.365 85 F C -0.848 174.933 175.800 -0.032 0.000 1.090 85 F CA -0.333 57.646 58.000 -0.036 0.000 1.235 85 F CB 0.186 39.156 39.000 -0.050 0.000 1.119 85 F HN 0.008 nan 8.300 nan 0.000 0.562 86 L N 7.969 128.702 121.223 -0.817 0.000 2.305 86 L HA 0.332 4.673 4.340 0.003 0.000 0.284 86 L C -0.654 175.565 176.870 -1.085 0.000 1.013 86 L CA -1.002 53.394 54.840 -0.740 0.000 0.819 86 L CB 0.859 42.718 42.059 -0.332 0.000 1.227 86 L HN 0.637 nan 8.230 nan 0.000 0.417 87 L N 5.846 126.550 121.223 -0.865 0.000 2.363 87 L HA 0.335 4.676 4.340 0.003 0.000 0.286 87 L C 0.300 177.022 176.870 -0.247 0.000 1.106 87 L CA 0.646 55.197 54.840 -0.482 0.000 0.859 87 L CB -0.207 41.739 42.059 -0.188 0.000 1.223 87 L HN 0.878 nan 8.230 nan 0.000 0.446 88 Q N 4.097 123.783 119.800 -0.190 0.000 2.870 88 Q HA 0.698 5.040 4.340 0.003 0.000 0.366 88 Q C -0.850 175.104 176.000 -0.076 0.000 0.738 88 Q CA -0.942 54.789 55.803 -0.119 0.000 0.870 88 Q CB 0.683 29.354 28.738 -0.113 0.000 1.237 88 Q HN 0.494 nan 8.270 nan 0.000 0.497 89 A N -0.129 122.656 122.820 -0.058 0.000 2.491 89 A HA 0.516 4.838 4.320 0.003 0.000 0.261 89 A C 0.951 178.521 177.584 -0.023 0.000 1.101 89 A CA 1.093 53.108 52.037 -0.037 0.000 0.772 89 A CB -0.865 18.118 19.000 -0.028 0.000 1.043 89 A HN 1.325 nan 8.150 nan 0.000 0.501 90 G N 1.206 110.000 108.800 -0.011 0.000 2.697 90 G HA2 -0.085 3.877 3.960 0.003 0.000 0.200 90 G HA3 -0.085 3.877 3.960 0.003 0.000 0.200 90 G C 0.583 175.495 174.900 0.019 0.000 1.106 90 G CA 0.347 45.450 45.100 0.003 0.000 0.748 90 G HN 2.143 nan 8.290 nan 0.000 0.503 91 V N -0.242 119.693 119.914 0.035 0.000 3.185 91 V HA 0.574 4.696 4.120 0.003 0.000 0.305 91 V C 0.819 176.952 176.094 0.065 0.000 1.090 91 V CA -0.479 61.871 62.300 0.083 0.000 1.107 91 V CB 0.819 32.758 31.823 0.194 0.000 1.061 91 V HN 0.381 nan 8.190 nan 0.000 0.480 92 K N 1.465 121.903 120.400 0.063 0.000 2.436 92 K HA 0.170 4.492 4.320 0.003 0.000 0.282 92 K C 1.085 177.704 176.600 0.033 0.000 1.044 92 K CA 0.791 57.096 56.287 0.029 0.000 1.028 92 K CB 0.824 33.326 32.500 0.002 0.000 0.919 92 K HN 1.100 nan 8.250 nan 0.000 0.474 93 T N -0.850 113.715 114.554 0.018 0.000 2.964 93 T HA 0.138 4.490 4.350 0.003 0.000 0.249 93 T C 1.168 175.872 174.700 0.008 0.000 1.000 93 T CA 0.512 62.619 62.100 0.012 0.000 0.992 93 T CB 0.296 69.161 68.868 -0.004 0.000 1.087 93 T HN 0.722 nan 8.240 nan 0.000 0.489 94 G N 1.732 110.537 108.800 0.009 0.000 2.176 94 G HA2 -0.160 3.801 3.960 0.003 0.000 0.252 94 G HA3 -0.160 3.801 3.960 0.003 0.000 0.252 94 G C -0.228 174.686 174.900 0.023 0.000 1.024 94 G CA 0.558 45.666 45.100 0.014 0.000 0.755 94 G HN 0.749 nan 8.290 nan 0.000 0.507 95 L N -1.128 120.109 121.223 0.024 0.000 2.354 95 L HA 0.619 4.960 4.340 0.003 0.000 0.264 95 L C -0.532 176.363 176.870 0.041 0.000 1.008 95 L CA -1.390 53.474 54.840 0.041 0.000 0.819 95 L CB 1.933 44.020 42.059 0.046 0.000 1.339 95 L HN -0.073 nan 8.230 nan 0.000 0.420 96 N N 2.079 120.816 118.700 0.061 0.000 2.546 96 N HA 0.467 5.209 4.740 0.003 0.000 0.238 96 N C -0.728 174.846 175.510 0.107 0.000 0.984 96 N CA -0.217 52.871 53.050 0.064 0.000 0.935 96 N CB 1.007 39.523 38.487 0.048 0.000 1.122 96 N HN 0.450 nan 8.380 nan 0.000 0.510 97 I N 1.891 122.521 120.570 0.100 0.000 2.452 97 I HA 0.047 4.219 4.170 0.003 0.000 0.287 97 I C 1.102 177.331 176.117 0.188 0.000 1.079 97 I CA 0.008 61.403 61.300 0.159 0.000 1.387 97 I CB 0.698 38.729 38.000 0.053 0.000 1.404 97 I HN 0.162 nan 8.210 nan 0.000 0.522 98 K N 4.925 125.477 120.400 0.253 0.000 2.446 98 K HA 0.163 4.484 4.320 0.003 0.000 0.203 98 K C -0.468 176.277 176.600 0.242 0.000 1.027 98 K CA -0.137 56.263 56.287 0.188 0.000 1.166 98 K CB -0.190 32.378 32.500 0.113 0.000 0.869 98 K HN 0.301 nan 8.250 nan 0.000 0.504 99 Y N 0.510 120.880 120.300 0.117 0.000 2.480 99 Y HA -0.030 4.522 4.550 0.002 0.000 0.338 99 Y C 1.581 177.511 175.900 0.050 0.000 1.220 99 Y CA -0.012 58.143 58.100 0.091 0.000 1.430 99 Y CB 0.822 39.350 38.460 0.112 0.000 1.311 99 Y HN -0.101 nan 8.280 nan 0.000 0.575 100 R N 1.052 121.571 120.500 0.032 0.000 2.096 100 R HA -0.117 4.225 4.340 0.003 0.000 0.235 100 R C -0.031 176.312 176.300 0.071 0.000 1.127 100 R CA 1.195 57.306 56.100 0.020 0.000 0.968 100 R CB -0.267 30.005 30.300 -0.047 0.000 0.861 100 R HN 0.434 nan 8.270 nan 0.000 0.440 101 N N -0.548 118.233 118.700 0.134 0.000 2.569 101 N HA 0.208 4.949 4.740 0.003 0.000 0.254 101 N C -2.376 173.275 175.510 0.235 0.000 1.004 101 N CA -2.343 50.798 53.050 0.152 0.000 0.904 101 N CB 1.618 40.176 38.487 0.119 0.000 1.165 101 N HN -0.213 nan 8.380 nan 0.000 0.513 102 P HA -0.088 nan 4.420 nan 0.000 0.225 102 P C 0.986 178.282 177.300 -0.008 0.000 1.148 102 P CA 0.626 63.773 63.100 0.078 0.000 0.779 102 P CB 0.446 32.176 31.700 0.050 0.000 0.780 103 V N -0.482 119.445 119.914 0.022 0.000 2.719 103 V HA -0.122 3.999 4.120 0.003 0.000 0.252 103 V C 2.223 178.312 176.094 -0.009 0.000 1.065 103 V CA 1.332 63.628 62.300 -0.007 0.000 1.086 103 V CB -1.191 30.637 31.823 0.008 0.000 0.700 103 V HN 0.158 nan 8.190 nan 0.000 0.467 104 E N 0.370 120.602 120.200 0.053 0.000 2.347 104 E HA -0.043 4.308 4.350 0.003 0.000 0.196 104 E C 0.495 177.094 176.600 -0.003 0.000 1.008 104 E CA 0.017 56.473 56.400 0.092 0.000 0.852 104 E CB 0.264 30.107 29.700 0.239 0.000 0.783 104 E HN 0.504 nan 8.360 nan 0.000 0.505 105 V N 1.313 121.088 119.914 -0.232 0.000 2.655 105 V HA 0.131 4.252 4.120 0.003 0.000 0.300 105 V C 0.978 176.934 176.094 -0.229 0.000 1.044 105 V CA 0.057 62.103 62.300 -0.422 0.000 1.095 105 V CB 0.988 32.394 31.823 -0.695 0.000 0.952 105 V HN 0.167 nan 8.190 nan 0.000 0.485 106 G N 2.679 111.378 108.800 -0.168 0.000 2.569 106 G HA2 0.399 4.361 3.960 0.003 0.000 0.249 106 G HA3 0.399 4.361 3.960 0.003 0.000 0.249 106 G C 0.960 175.779 174.900 -0.137 0.000 1.216 106 G CA 0.044 45.080 45.100 -0.107 0.000 0.845 106 G HN 1.089 nan 8.290 nan 0.000 0.568 107 A N 0.731 123.494 122.820 -0.096 0.000 2.014 107 A HA 0.001 4.323 4.320 0.003 0.000 0.218 107 A C 1.939 179.481 177.584 -0.071 0.000 1.163 107 A CA 1.946 53.926 52.037 -0.094 0.000 0.652 107 A CB -0.231 18.721 19.000 -0.080 0.000 0.808 107 A HN 0.648 nan 8.150 nan 0.000 0.449 108 D N -0.237 120.136 120.400 -0.045 0.000 2.194 108 D HA -0.128 4.513 4.640 0.003 0.000 0.204 108 D C 1.794 178.084 176.300 -0.015 0.000 0.964 108 D CA 0.664 54.656 54.000 -0.013 0.000 0.846 108 D CB -0.417 40.392 40.800 0.014 0.000 0.962 108 D HN 0.314 nan 8.370 nan 0.000 0.490 109 R N 0.423 120.898 120.500 -0.042 0.000 2.115 109 R HA 0.113 4.455 4.340 0.003 0.000 0.226 109 R C 2.444 178.691 176.300 -0.089 0.000 1.100 109 R CA 0.376 56.461 56.100 -0.026 0.000 0.980 109 R CB -0.623 29.664 30.300 -0.022 0.000 0.875 109 R HN 0.341 nan 8.270 nan 0.000 0.445 110 I N 1.096 121.556 120.570 -0.183 0.000 2.252 110 I HA -0.209 3.963 4.170 0.003 0.000 0.245 110 I C 2.619 178.698 176.117 -0.064 0.000 1.102 110 I CA 1.191 62.381 61.300 -0.183 0.000 1.385 110 I CB -0.461 37.419 38.000 -0.200 0.000 1.064 110 I HN 0.082 nan 8.210 nan 0.000 0.414 111 A N 1.076 123.875 122.820 -0.036 0.000 1.865 111 A HA -0.261 4.061 4.320 0.003 0.000 0.217 111 A C 2.070 179.663 177.584 0.015 0.000 1.191 111 A CA 2.257 54.293 52.037 -0.003 0.000 0.623 111 A CB -0.835 18.170 19.000 0.009 0.000 0.826 111 A HN 0.387 nan 8.150 nan 0.000 0.444 112 N N 0.319 119.036 118.700 0.029 0.000 2.061 112 N HA -0.151 4.591 4.740 0.003 0.000 0.193 112 N C 1.837 177.393 175.510 0.076 0.000 1.030 112 N CA 1.795 54.878 53.050 0.055 0.000 0.856 112 N CB -0.606 37.918 38.487 0.060 0.000 1.023 112 N HN 0.483 nan 8.380 nan 0.000 0.424 113 A N 0.627 123.499 122.820 0.087 0.000 1.902 113 A HA -0.087 4.235 4.320 0.003 0.000 0.217 113 A C 2.328 179.968 177.584 0.093 0.000 1.181 113 A CA 1.032 53.142 52.037 0.123 0.000 0.623 113 A CB -0.680 18.420 19.000 0.167 0.000 0.818 113 A HN 0.271 nan 8.150 nan 0.000 0.443 114 I N -0.451 120.151 120.570 0.052 0.000 2.226 114 I HA -0.259 3.912 4.170 0.003 0.000 0.245 114 I C 2.909 179.051 176.117 0.041 0.000 1.100 114 I CA 1.080 62.401 61.300 0.036 0.000 1.374 114 I CB -0.221 37.777 38.000 -0.003 0.000 1.057 114 I HN 0.359 nan 8.210 nan 0.000 0.413 115 A N 0.485 123.323 122.820 0.031 0.000 1.897 115 A HA -0.028 4.293 4.320 0.003 0.000 0.215 115 A C 2.540 180.186 177.584 0.103 0.000 1.181 115 A CA 1.395 53.451 52.037 0.032 0.000 0.620 115 A CB -0.800 18.209 19.000 0.016 0.000 0.821 115 A HN 0.384 nan 8.150 nan 0.000 0.443 116 A N -0.026 122.870 122.820 0.127 0.000 1.883 116 A HA -0.141 4.181 4.320 0.003 0.000 0.217 116 A C 2.260 179.970 177.584 0.210 0.000 1.186 116 A CA 2.478 54.630 52.037 0.192 0.000 0.624 116 A CB -1.351 17.750 19.000 0.167 0.000 0.822 116 A HN 0.831 nan 8.150 nan 0.000 0.444 117 T N -4.444 110.205 114.554 0.158 0.000 3.219 117 T HA 0.148 4.500 4.350 0.003 0.000 0.249 117 T C 1.149 175.914 174.700 0.108 0.000 1.099 117 T CA 1.081 63.261 62.100 0.134 0.000 0.988 117 T CB -0.244 68.691 68.868 0.112 0.000 0.999 117 T HN 0.690 nan 8.240 nan 0.000 0.550 118 H N 0.289 119.353 119.070 -0.009 0.000 2.481 118 H HA 0.367 4.925 4.556 0.003 0.000 0.291 118 H C 2.121 177.365 175.328 -0.141 0.000 1.009 118 H CA 0.826 56.838 56.048 -0.060 0.000 1.282 118 H CB 0.348 30.073 29.762 -0.062 0.000 1.457 118 H HN 0.252 nan 8.280 nan 0.000 0.525 119 S N -0.331 115.313 115.700 -0.094 0.000 2.406 119 S HA 0.029 4.501 4.470 0.003 0.000 0.228 119 S C -0.471 173.592 174.600 -0.895 0.000 1.020 119 S CA 0.644 58.538 58.200 -0.509 0.000 0.965 119 S CB 0.148 63.004 63.200 -0.574 0.000 0.798 119 S HN 0.305 nan 8.310 nan 0.000 0.488 120 F N 0.639 120.565 119.950 -0.041 0.000 2.769 120 F HA 0.386 4.915 4.527 0.003 0.000 0.358 120 F C -2.412 173.375 175.800 -0.023 0.000 1.285 120 F CA -2.196 55.779 58.000 -0.043 0.000 1.199 120 F CB 1.290 40.263 39.000 -0.044 0.000 1.558 120 F HN -0.054 nan 8.300 nan 0.000 0.583 121 P HA -0.007 nan 4.420 nan 0.000 0.225 121 P C 0.241 177.579 177.300 0.063 0.000 1.156 121 P CA 1.192 64.307 63.100 0.025 0.000 0.787 121 P CB 0.327 31.999 31.700 -0.047 0.000 0.802 122 N N -1.230 117.519 118.700 0.081 0.000 2.433 122 N HA 0.142 4.883 4.740 0.003 0.000 0.270 122 N C -0.400 175.167 175.510 0.096 0.000 1.354 122 N CA -0.194 52.915 53.050 0.098 0.000 0.889 122 N CB 0.401 38.929 38.487 0.068 0.000 1.285 122 N HN 0.139 nan 8.380 nan 0.000 0.503 123 Q N -0.314 119.541 119.800 0.092 0.000 2.387 123 Q HA 0.405 4.746 4.340 0.003 0.000 0.273 123 Q C -0.962 175.031 176.000 -0.011 0.000 1.089 123 Q CA -1.061 54.755 55.803 0.021 0.000 0.824 123 Q CB 1.419 30.160 28.738 0.005 0.000 1.367 123 Q HN 0.105 nan 8.270 nan 0.000 0.443 124 N N 1.577 120.178 118.700 -0.166 0.000 2.475 124 N HA 0.296 5.038 4.740 0.003 0.000 0.267 124 N C -0.838 174.427 175.510 -0.409 0.000 1.169 124 N CA 0.388 53.173 53.050 -0.441 0.000 0.947 124 N CB 0.642 38.518 38.487 -1.018 0.000 1.061 124 N HN 0.437 nan 8.380 nan 0.000 0.466 125 I N 2.716 123.143 120.570 -0.238 0.000 2.498 125 I HA 0.381 4.553 4.170 0.003 0.000 0.290 125 I C -0.088 176.081 176.117 0.087 0.000 1.032 125 I CA -0.649 60.615 61.300 -0.060 0.000 1.073 125 I CB 1.761 39.781 38.000 0.033 0.000 1.251 125 I HN 0.214 nan 8.210 nan 0.000 0.426 126 I N 6.819 127.458 120.570 0.116 0.000 2.307 126 I HA 0.274 4.445 4.170 0.003 0.000 0.289 126 I C -0.228 175.957 176.117 0.113 0.000 1.021 126 I CA -0.683 60.732 61.300 0.193 0.000 1.224 126 I CB 1.624 39.783 38.000 0.266 0.000 1.376 126 I HN 0.265 nan 8.210 nan 0.000 0.470 127 V N 8.634 128.598 119.914 0.084 0.000 2.407 127 V HA 0.499 4.620 4.120 0.003 0.000 0.278 127 V C -0.119 175.913 176.094 -0.103 0.000 1.037 127 V CA -0.296 62.015 62.300 0.019 0.000 0.900 127 V CB 1.218 33.071 31.823 0.050 0.000 0.983 127 V HN 0.528 nan 8.190 nan 0.000 0.459 128 I N 5.874 126.316 120.570 -0.212 0.000 2.354 128 I HA 0.424 4.596 4.170 0.003 0.000 0.286 128 I C -0.685 175.194 176.117 -0.396 0.000 1.007 128 I CA -0.474 60.496 61.300 -0.550 0.000 1.167 128 I CB 1.513 39.047 38.000 -0.777 0.000 1.320 128 I HN 0.503 nan 8.210 nan 0.000 0.458 129 D N 6.585 126.753 120.400 -0.386 0.000 2.428 129 D HA 0.261 4.903 4.640 0.003 0.000 0.221 129 D C -0.647 175.521 176.300 -0.219 0.000 1.123 129 D CA -0.328 53.563 54.000 -0.181 0.000 0.869 129 D CB 0.412 41.162 40.800 -0.084 0.000 1.032 129 D HN 0.196 nan 8.370 nan 0.000 0.506 130 F N 3.003 122.921 119.950 -0.055 0.000 2.652 130 F HA 0.388 4.916 4.527 0.002 0.000 0.352 130 F C 1.357 177.246 175.800 0.149 0.000 1.259 130 F CA -0.270 57.767 58.000 0.061 0.000 1.249 130 F CB 0.651 39.739 39.000 0.147 0.000 1.628 130 F HN 0.361 nan 8.300 nan 0.000 0.654 131 G N 0.189 109.120 108.800 0.219 0.000 3.341 131 G HA2 0.119 4.080 3.960 0.003 0.000 0.177 131 G HA3 0.119 4.080 3.960 0.003 0.000 0.177 131 G C 1.015 176.054 174.900 0.231 0.000 1.236 131 G CA -0.070 45.148 45.100 0.197 0.000 0.888 131 G HN 0.208 nan 8.290 nan 0.000 0.644 132 T N 1.040 115.682 114.554 0.148 0.000 2.777 132 T HA 0.278 4.630 4.350 0.003 0.000 0.266 132 T C 0.979 175.734 174.700 0.092 0.000 1.040 132 T CA 1.450 63.626 62.100 0.126 0.000 1.141 132 T CB -0.204 68.713 68.868 0.081 0.000 0.868 132 T HN 0.707 nan 8.240 nan 0.000 0.444 133 A N 1.136 123.994 122.820 0.064 0.000 2.355 133 A HA 0.587 4.909 4.320 0.003 0.000 0.317 133 A C -0.144 177.437 177.584 -0.006 0.000 1.094 133 A CA -0.711 51.347 52.037 0.035 0.000 0.764 133 A CB 0.996 20.015 19.000 0.033 0.000 1.230 133 A HN 0.143 nan 8.150 nan 0.000 0.448 134 T N 2.365 116.894 114.554 -0.042 0.000 2.863 134 T HA 0.360 4.711 4.350 0.003 0.000 0.299 134 T C 0.326 174.926 174.700 -0.166 0.000 0.973 134 T CA 0.309 62.286 62.100 -0.205 0.000 0.994 134 T CB -0.009 68.709 68.868 -0.251 0.000 0.961 134 T HN 0.703 nan 8.240 nan 0.000 0.552 135 T N 2.607 117.027 114.554 -0.223 0.000 2.928 135 T HA 0.692 5.044 4.350 0.003 0.000 0.284 135 T C -1.004 173.539 174.700 -0.262 0.000 1.008 135 T CA -0.595 61.456 62.100 -0.081 0.000 1.057 135 T CB 0.260 69.124 68.868 -0.007 0.000 1.018 135 T HN 0.332 nan 8.240 nan 0.000 0.493 136 F N 1.708 121.624 119.950 -0.057 0.000 2.547 136 F HA 0.568 5.096 4.527 0.002 0.000 0.316 136 F C -0.180 175.613 175.800 -0.011 0.000 1.121 136 F CA -0.758 57.215 58.000 -0.046 0.000 0.911 136 F CB 1.649 40.616 39.000 -0.055 0.000 1.179 136 F HN 0.522 nan 8.300 nan 0.000 0.443 137 C N 2.714 122.102 119.300 0.147 0.000 2.397 137 C HA 0.793 5.254 4.460 0.003 0.000 0.325 137 C C 0.140 175.161 174.990 0.051 0.000 1.201 137 C CA -1.066 57.979 59.018 0.044 0.000 1.377 137 C CB 0.620 28.414 27.740 0.090 0.000 2.038 137 C HN 0.946 nan 8.230 nan 0.000 0.457 138 A N 4.355 127.155 122.820 -0.034 0.000 2.354 138 A HA 0.759 5.081 4.320 0.003 0.000 0.281 138 A C -0.465 177.165 177.584 0.076 0.000 1.174 138 A CA 0.027 52.111 52.037 0.077 0.000 0.828 138 A CB -0.051 18.825 19.000 -0.206 0.000 1.099 138 A HN 0.835 nan 8.150 nan 0.000 0.516 139 I N 2.759 123.521 120.570 0.319 0.000 2.447 139 I HA 0.281 4.453 4.170 0.003 0.000 0.287 139 I C 0.693 177.003 176.117 0.322 0.000 1.023 139 I CA -0.420 61.020 61.300 0.233 0.000 1.083 139 I CB 2.119 40.227 38.000 0.179 0.000 1.245 139 I HN 0.704 nan 8.210 nan 0.000 0.434 140 S N 4.240 120.122 115.700 0.304 0.000 2.624 140 S HA 0.117 4.589 4.470 0.003 0.000 0.263 140 S C 1.300 175.969 174.600 0.115 0.000 1.287 140 S CA -0.229 58.141 58.200 0.284 0.000 0.990 140 S CB 0.524 63.854 63.200 0.216 0.000 0.950 140 S HN 0.828 nan 8.310 nan 0.000 0.561 141 H N 0.357 119.449 119.070 0.036 0.000 2.524 141 H HA 0.147 4.705 4.556 0.003 0.000 0.282 141 H C 0.745 176.095 175.328 0.037 0.000 1.016 141 H CA 0.991 57.048 56.048 0.014 0.000 1.270 141 H CB -0.270 29.485 29.762 -0.012 0.000 1.394 141 H HN 0.663 nan 8.280 nan 0.000 0.568 142 K N 1.017 121.105 120.400 -0.521 0.000 2.476 142 K HA 0.054 4.376 4.320 0.003 0.000 0.196 142 K C 0.098 176.638 176.600 -0.101 0.000 1.025 142 K CA -0.091 55.996 56.287 -0.332 0.000 1.138 142 K CB 0.375 32.667 32.500 -0.348 0.000 0.860 142 K HN 0.165 nan 8.250 nan 0.000 0.515 143 K N -0.444 119.939 120.400 -0.029 0.000 3.129 143 K HA -0.194 4.128 4.320 0.003 0.000 0.273 143 K C -0.563 176.078 176.600 0.067 0.000 1.123 143 K CA 0.388 56.700 56.287 0.041 0.000 0.800 143 K CB -1.559 30.965 32.500 0.039 0.000 1.238 143 K HN 0.331 nan 8.250 nan 0.000 0.492 144 A N 1.176 124.034 122.820 0.063 0.000 2.347 144 A HA 0.257 4.579 4.320 0.003 0.000 0.287 144 A C -0.491 177.179 177.584 0.144 0.000 1.199 144 A CA -0.224 51.868 52.037 0.092 0.000 0.851 144 A CB -0.001 19.033 19.000 0.057 0.000 1.118 144 A HN 0.336 nan 8.150 nan 0.000 0.525 145 Y N 4.192 124.526 120.300 0.056 0.000 2.640 145 Y HA 0.298 4.850 4.550 0.002 0.000 0.355 145 Y C 0.580 176.532 175.900 0.087 0.000 1.088 145 Y CA -0.212 57.927 58.100 0.065 0.000 1.443 145 Y CB 0.219 38.694 38.460 0.026 0.000 1.224 145 Y HN 0.634 nan 8.280 nan 0.000 0.516 146 L N 5.245 126.362 121.223 -0.178 0.000 2.418 146 L HA 0.276 4.617 4.340 0.003 0.000 0.218 146 L C 1.433 178.221 176.870 -0.137 0.000 1.125 146 L CA 0.620 55.392 54.840 -0.112 0.000 0.835 146 L CB -0.745 41.231 42.059 -0.139 0.000 0.953 146 L HN 0.931 nan 8.230 nan 0.000 0.454 147 G N -0.971 107.561 108.800 -0.447 0.000 2.384 147 G HA2 0.249 4.210 3.960 0.003 0.000 0.204 147 G HA3 0.249 4.210 3.960 0.003 0.000 0.204 147 G C -0.227 174.569 174.900 -0.174 0.000 1.237 147 G CA -0.417 44.590 45.100 -0.154 0.000 1.060 147 G HN 0.497 nan 8.290 nan 0.000 0.514 148 G N -1.682 107.127 108.800 0.014 0.000 2.609 148 G HA2 0.832 4.793 3.960 0.003 0.000 0.082 148 G HA3 0.832 4.793 3.960 0.003 0.000 0.082 148 G C -0.355 174.578 174.900 0.054 0.000 1.075 148 G CA 1.528 46.640 45.100 0.020 0.000 1.172 148 G HN 2.643 nan 8.290 nan 0.000 0.532 149 A N -0.951 121.935 122.820 0.109 0.000 2.594 149 A HA 0.847 5.169 4.320 0.003 0.000 0.291 149 A C -1.781 175.903 177.584 0.167 0.000 1.105 149 A CA -0.342 51.746 52.037 0.085 0.000 0.694 149 A CB 1.693 20.672 19.000 -0.036 0.000 1.291 149 A HN 1.637 nan 8.150 nan 0.000 0.410 150 I N 0.978 121.619 120.570 0.117 0.000 2.548 150 I HA 0.542 4.714 4.170 0.003 0.000 0.287 150 I C -1.696 174.471 176.117 0.084 0.000 1.103 150 I CA -0.596 60.775 61.300 0.119 0.000 1.049 150 I CB 1.184 39.241 38.000 0.094 0.000 1.232 150 I HN 0.657 nan 8.210 nan 0.000 0.429 151 L N 8.497 129.777 121.223 0.096 0.000 2.334 151 L HA 0.665 5.007 4.340 0.003 0.000 0.270 151 L C -2.195 174.700 176.870 0.041 0.000 1.018 151 L CA -1.913 52.965 54.840 0.063 0.000 0.811 151 L CB 2.164 44.277 42.059 0.091 0.000 1.271 151 L HN 0.403 nan 8.230 nan 0.000 0.443 152 P HA 0.053 nan 4.420 nan 0.000 0.268 152 P C -0.209 177.103 177.300 0.021 0.000 1.204 152 P CA -0.134 62.981 63.100 0.025 0.000 0.768 152 P CB 0.618 32.330 31.700 0.020 0.000 0.842 153 G N 2.272 111.087 108.800 0.025 0.000 2.667 153 G HA2 0.130 4.091 3.960 0.003 0.000 0.250 153 G HA3 0.130 4.091 3.960 0.003 0.000 0.250 153 G C 1.297 176.170 174.900 -0.045 0.000 1.212 153 G CA -0.702 44.413 45.100 0.025 0.000 0.874 153 G HN 0.457 nan 8.290 nan 0.000 0.561 154 L N -0.235 120.881 121.223 -0.179 0.000 2.201 154 L HA -0.032 4.309 4.340 0.003 0.000 0.212 154 L C 3.040 179.713 176.870 -0.327 0.000 1.105 154 L CA 0.685 55.325 54.840 -0.334 0.000 0.775 154 L CB -0.568 41.102 42.059 -0.648 0.000 0.913 154 L HN 0.442 nan 8.230 nan 0.000 0.440 155 R N 0.576 120.907 120.500 -0.283 0.000 2.073 155 R HA -0.014 4.328 4.340 0.003 0.000 0.229 155 R C 2.277 178.575 176.300 -0.003 0.000 1.120 155 R CA 0.987 57.058 56.100 -0.049 0.000 0.967 155 R CB -0.369 30.021 30.300 0.149 0.000 0.862 155 R HN 0.382 nan 8.270 nan 0.000 0.436 156 L N 0.261 121.487 121.223 0.004 0.000 2.027 156 L HA -0.134 4.208 4.340 0.003 0.000 0.206 156 L C 2.205 179.078 176.870 0.005 0.000 1.074 156 L CA 1.316 56.165 54.840 0.015 0.000 0.745 156 L CB -0.491 41.582 42.059 0.023 0.000 0.898 156 L HN 0.114 nan 8.230 nan 0.000 0.433 157 S N -0.030 115.666 115.700 -0.007 0.000 2.465 157 S HA -0.133 4.338 4.470 0.003 0.000 0.241 157 S C 1.945 176.546 174.600 0.002 0.000 1.000 157 S CA 1.113 59.313 58.200 -0.000 0.000 0.964 157 S CB -0.156 63.044 63.200 0.000 0.000 0.763 157 S HN 0.512 nan 8.310 nan 0.000 0.512 158 A N 1.706 124.522 122.820 -0.007 0.000 1.901 158 A HA 0.059 4.381 4.320 0.003 0.000 0.210 158 A C 1.683 179.275 177.584 0.013 0.000 1.208 158 A CA 0.752 52.791 52.037 0.004 0.000 0.644 158 A CB -0.355 18.643 19.000 -0.003 0.000 0.863 158 A HN 0.286 nan 8.150 nan 0.000 0.454 159 D N 0.514 120.923 120.400 0.015 0.000 2.219 159 D HA 0.040 4.681 4.640 0.003 0.000 0.205 159 D C 2.045 178.355 176.300 0.016 0.000 0.970 159 D CA 1.242 55.254 54.000 0.019 0.000 0.851 159 D CB -0.226 40.588 40.800 0.024 0.000 0.943 159 D HN 0.404 nan 8.370 nan 0.000 0.488 160 A N 0.369 123.198 122.820 0.015 0.000 1.930 160 A HA -0.064 4.258 4.320 0.003 0.000 0.217 160 A C 2.228 179.820 177.584 0.014 0.000 1.175 160 A CA 0.653 52.699 52.037 0.014 0.000 0.627 160 A CB -0.665 18.344 19.000 0.014 0.000 0.815 160 A HN 0.210 nan 8.150 nan 0.000 0.443 161 L N 0.255 121.487 121.223 0.015 0.000 2.201 161 L HA -0.152 4.190 4.340 0.003 0.000 0.212 161 L C 2.853 179.732 176.870 0.015 0.000 1.105 161 L CA 1.522 56.371 54.840 0.016 0.000 0.775 161 L CB -0.113 41.957 42.059 0.019 0.000 0.913 161 L HN 0.657 nan 8.230 nan 0.000 0.440 162 S N -1.561 114.148 115.700 0.015 0.000 2.460 162 S HA -0.092 4.379 4.470 0.003 0.000 0.226 162 S C 1.941 176.548 174.600 0.013 0.000 1.057 162 S CA -0.022 58.186 58.200 0.014 0.000 0.948 162 S CB -0.019 63.191 63.200 0.016 0.000 0.822 162 S HN 0.225 nan 8.310 nan 0.000 0.512 163 K N 1.321 121.728 120.400 0.013 0.000 2.228 163 K HA 0.141 4.462 4.320 0.003 0.000 0.202 163 K C 0.348 176.954 176.600 0.010 0.000 1.051 163 K CA 0.968 57.262 56.287 0.011 0.000 0.960 163 K CB -0.062 32.445 32.500 0.011 0.000 0.743 163 K HN 0.298 nan 8.250 nan 0.000 0.458 164 N N 0.595 119.301 118.700 0.010 0.000 2.279 164 N HA 0.042 4.783 4.740 0.003 0.000 0.226 164 N C -1.013 174.503 175.510 0.009 0.000 1.126 164 N CA 0.239 53.295 53.050 0.009 0.000 0.846 164 N CB 1.377 39.870 38.487 0.009 0.000 1.050 164 N HN -0.031 nan 8.380 nan 0.000 0.502 165 T N -0.202 114.357 114.554 0.009 0.000 2.912 165 T HA 0.627 4.978 4.350 0.003 0.000 0.299 165 T C -0.602 174.103 174.700 0.009 0.000 1.052 165 T CA -0.750 61.356 62.100 0.009 0.000 0.996 165 T CB 2.434 71.309 68.868 0.011 0.000 1.070 165 T HN 0.089 nan 8.240 nan 0.000 0.465 166 A N 2.852 125.677 122.820 0.008 0.000 2.301 166 A HA 0.654 4.975 4.320 0.003 0.000 0.298 166 A C 0.155 177.743 177.584 0.008 0.000 1.185 166 A CA -0.471 51.570 52.037 0.007 0.000 0.830 166 A CB 0.037 19.040 19.000 0.006 0.000 1.112 166 A HN 0.741 nan 8.150 nan 0.000 0.508 167 K N 0.128 120.533 120.400 0.008 0.000 3.851 167 K HA -0.147 4.175 4.320 0.003 0.000 0.284 167 K C -1.173 175.433 176.600 0.010 0.000 1.048 167 K CA 0.802 57.094 56.287 0.008 0.000 0.862 167 K CB -1.745 30.760 32.500 0.007 0.000 1.439 167 K HN 0.845 nan 8.250 nan 0.000 0.446 168 L N 0.982 122.212 121.223 0.011 0.000 2.795 168 L HA 0.321 4.663 4.340 0.003 0.000 0.260 168 L C -2.368 174.510 176.870 0.013 0.000 0.935 168 L CA -1.156 53.692 54.840 0.012 0.000 0.985 168 L CB 1.982 44.049 42.059 0.013 0.000 1.433 168 L HN -0.006 nan 8.230 nan 0.000 0.447 169 P HA 0.301 nan 4.420 nan 0.000 0.276 169 P C -0.942 176.369 177.300 0.017 0.000 1.244 169 P CA -0.403 62.705 63.100 0.015 0.000 0.801 169 P CB 1.342 33.050 31.700 0.014 0.000 1.006 170 S N 0.175 115.885 115.700 0.018 0.000 2.545 170 S HA 0.393 4.865 4.470 0.003 0.000 0.275 170 S C 0.151 174.765 174.600 0.023 0.000 1.299 170 S CA -0.677 57.536 58.200 0.021 0.000 1.048 170 S CB 0.840 64.054 63.200 0.023 0.000 0.938 170 S HN 0.382 nan 8.310 nan 0.000 0.496 171 V N 1.823 121.752 119.914 0.025 0.000 2.881 171 V HA 0.403 4.525 4.120 0.003 0.000 0.316 171 V C -0.048 176.065 176.094 0.032 0.000 1.070 171 V CA -1.050 61.265 62.300 0.025 0.000 0.976 171 V CB 1.904 33.741 31.823 0.024 0.000 1.038 171 V HN 1.035 nan 8.190 nan 0.000 0.446 172 E N 3.222 123.440 120.200 0.030 0.000 2.354 172 E HA 0.254 4.605 4.350 0.003 0.000 0.269 172 E C -0.756 175.866 176.600 0.036 0.000 1.036 172 E CA -0.407 56.017 56.400 0.039 0.000 0.876 172 E CB 0.943 30.659 29.700 0.028 0.000 1.009 172 E HN 0.358 nan 8.360 nan 0.000 0.416 173 I N 5.464 126.072 120.570 0.063 0.000 2.256 173 I HA 0.127 4.298 4.170 0.003 0.000 0.294 173 I C 0.267 176.405 176.117 0.035 0.000 1.127 173 I CA -0.065 61.267 61.300 0.054 0.000 1.247 173 I CB -0.880 37.166 38.000 0.077 0.000 1.460 173 I HN 0.390 nan 8.210 nan 0.000 0.511 174 I N 4.221 124.770 120.570 -0.035 0.000 2.693 174 I HA 0.416 4.588 4.170 0.003 0.000 0.303 174 I C -0.132 175.792 176.117 -0.320 0.000 1.025 174 I CA -0.978 60.251 61.300 -0.118 0.000 1.086 174 I CB 2.159 40.102 38.000 -0.094 0.000 1.268 174 I HN 0.449 nan 8.210 nan 0.000 0.440 175 K N 4.198 124.323 120.400 -0.459 0.000 2.294 175 K HA 0.113 4.434 4.320 0.003 0.000 0.288 175 K C -0.102 176.129 176.600 -0.615 0.000 1.072 175 K CA 0.067 55.804 56.287 -0.916 0.000 0.960 175 K CB 0.066 32.206 32.500 -0.600 0.000 1.043 175 K HN 0.828 nan 8.250 nan 0.000 0.455 176 T N 2.074 116.247 114.554 -0.635 0.000 2.918 176 T HA 0.173 4.525 4.350 0.003 0.000 0.283 176 T C 0.679 175.381 174.700 0.003 0.000 1.001 176 T CA -0.565 61.425 62.100 -0.183 0.000 1.041 176 T CB 1.120 69.986 68.868 -0.003 0.000 1.028 176 T HN 0.588 nan 8.240 nan 0.000 0.511 177 E N 1.272 121.509 120.200 0.062 0.000 2.460 177 E HA 0.174 4.526 4.350 0.003 0.000 0.200 177 E C 0.241 176.878 176.600 0.063 0.000 1.011 177 E CA 0.035 56.495 56.400 0.100 0.000 0.912 177 E CB 0.785 30.501 29.700 0.027 0.000 0.953 177 E HN 0.444 nan 8.360 nan 0.000 0.494 178 S N 0.124 115.852 115.700 0.046 0.000 2.568 178 S HA 0.312 4.784 4.470 0.003 0.000 0.302 178 S C 0.807 175.355 174.600 -0.087 0.000 1.082 178 S CA -0.578 57.593 58.200 -0.047 0.000 1.009 178 S CB 1.730 64.919 63.200 -0.018 0.000 1.069 178 S HN -0.035 nan 8.310 nan 0.000 0.500 179 V N 1.852 121.656 119.914 -0.183 0.000 3.644 179 V HA 0.396 4.517 4.120 0.003 0.000 0.267 179 V C 0.202 176.267 176.094 -0.047 0.000 1.277 179 V CA 0.133 62.346 62.300 -0.146 0.000 1.096 179 V CB 0.305 31.981 31.823 -0.246 0.000 0.828 179 V HN 0.535 nan 8.190 nan 0.000 0.446 180 V N 3.102 122.989 119.914 -0.044 0.000 2.125 180 V HA 0.630 4.752 4.120 0.003 0.000 0.263 180 V C 1.240 177.331 176.094 -0.005 0.000 1.365 180 V CA 0.126 62.414 62.300 -0.020 0.000 1.276 180 V CB -0.574 31.234 31.823 -0.025 0.000 1.350 180 V HN 0.433 nan 8.190 nan 0.000 0.487 181 G N 2.428 111.234 108.800 0.010 0.000 2.380 181 G HA2 0.271 4.233 3.960 0.003 0.000 0.242 181 G HA3 0.271 4.233 3.960 0.003 0.000 0.242 181 G C 0.510 175.416 174.900 0.011 0.000 1.298 181 G CA -0.445 44.665 45.100 0.017 0.000 0.878 181 G HN 0.668 nan 8.290 nan 0.000 0.542 182 R N 0.817 121.322 120.500 0.008 0.000 2.652 182 R HA 0.313 4.655 4.340 0.003 0.000 0.372 182 R C 0.234 176.538 176.300 0.007 0.000 1.104 182 R CA -0.111 55.992 56.100 0.006 0.000 1.072 182 R CB 0.740 31.041 30.300 0.002 0.000 1.367 182 R HN 0.427 nan 8.270 nan 0.000 0.577 183 S N -1.618 114.088 115.700 0.010 0.000 2.607 183 S HA 0.241 4.713 4.470 0.003 0.000 0.273 183 S C 0.839 175.448 174.600 0.014 0.000 1.148 183 S CA -0.558 57.648 58.200 0.010 0.000 0.833 183 S CB 1.831 65.036 63.200 0.009 0.000 1.130 183 S HN 0.036 nan 8.310 nan 0.000 0.470 184 T N 2.664 117.226 114.554 0.014 0.000 2.708 184 T HA -0.027 4.325 4.350 0.003 0.000 0.266 184 T C 1.838 176.550 174.700 0.020 0.000 1.037 184 T CA 1.806 63.916 62.100 0.016 0.000 1.146 184 T CB -0.483 68.394 68.868 0.014 0.000 0.865 184 T HN 0.567 nan 8.240 nan 0.000 0.435 185 I N 1.018 121.599 120.570 0.018 0.000 2.194 185 I HA -0.228 3.944 4.170 0.003 0.000 0.246 185 I C 2.631 178.762 176.117 0.023 0.000 1.093 185 I CA 1.560 62.872 61.300 0.019 0.000 1.355 185 I CB -0.308 37.701 38.000 0.014 0.000 1.046 185 I HN 0.336 nan 8.210 nan 0.000 0.413 186 E N -0.139 120.075 120.200 0.022 0.000 2.107 186 E HA -0.145 4.207 4.350 0.003 0.000 0.191 186 E C 2.338 178.963 176.600 0.042 0.000 0.982 186 E CA 1.289 57.706 56.400 0.028 0.000 0.809 186 E CB -0.003 29.709 29.700 0.020 0.000 0.756 186 E HN 0.384 nan 8.360 nan 0.000 0.459 187 S N 1.082 116.804 115.700 0.037 0.000 2.368 187 S HA -0.125 4.346 4.470 0.003 0.000 0.224 187 S C 2.041 176.675 174.600 0.056 0.000 1.029 187 S CA 0.729 58.955 58.200 0.043 0.000 0.988 187 S CB -0.136 63.083 63.200 0.031 0.000 0.838 187 S HN 0.306 nan 8.310 nan 0.000 0.462 188 I N 1.271 121.870 120.570 0.049 0.000 2.252 188 I HA -0.251 3.920 4.170 0.003 0.000 0.245 188 I C 2.278 178.438 176.117 0.071 0.000 1.102 188 I CA 1.431 62.763 61.300 0.053 0.000 1.385 188 I CB -0.237 37.785 38.000 0.038 0.000 1.064 188 I HN 0.305 nan 8.210 nan 0.000 0.414 189 Q N 0.358 120.198 119.800 0.067 0.000 2.096 189 Q HA -0.189 4.152 4.340 0.003 0.000 0.204 189 Q C 2.280 178.369 176.000 0.150 0.000 0.982 189 Q CA 2.209 58.059 55.803 0.079 0.000 0.850 189 Q CB -0.104 28.661 28.738 0.044 0.000 0.901 189 Q HN 0.508 nan 8.270 nan 0.000 0.422 190 S N -0.061 115.740 115.700 0.169 0.000 2.423 190 S HA -0.085 4.387 4.470 0.003 0.000 0.231 190 S C 1.786 176.574 174.600 0.313 0.000 1.014 190 S CA 1.002 59.372 58.200 0.284 0.000 0.965 190 S CB -0.196 63.103 63.200 0.166 0.000 0.785 190 S HN 0.606 nan 8.310 nan 0.000 0.495 191 G N 0.685 109.599 108.800 0.190 0.000 2.411 191 G HA2 -0.028 3.934 3.960 0.003 0.000 0.213 191 G HA3 -0.028 3.934 3.960 0.003 0.000 0.213 191 G C 1.274 176.265 174.900 0.151 0.000 1.166 191 G CA 0.306 45.501 45.100 0.158 0.000 0.802 191 G HN 0.416 nan 8.290 nan 0.000 0.533 192 V N -0.314 119.680 119.914 0.133 0.000 3.041 192 V HA 0.004 4.126 4.120 0.003 0.000 0.260 192 V C 1.995 178.171 176.094 0.136 0.000 1.105 192 V CA 1.003 63.366 62.300 0.104 0.000 1.125 192 V CB -0.348 31.512 31.823 0.062 0.000 0.730 192 V HN 0.487 nan 8.190 nan 0.000 0.479 193 Y N -0.856 119.450 120.300 0.009 0.000 2.343 193 Y HA -0.006 4.546 4.550 0.002 0.000 0.294 193 Y C 2.024 177.843 175.900 -0.135 0.000 1.122 193 Y CA 1.235 59.255 58.100 -0.133 0.000 1.173 193 Y CB 0.107 38.361 38.460 -0.343 0.000 1.077 193 Y HN 0.294 nan 8.280 nan 0.000 0.542 194 Y N -0.841 119.548 120.300 0.149 0.000 2.500 194 Y HA 0.219 4.771 4.550 0.002 0.000 0.270 194 Y C 2.353 178.292 175.900 0.065 0.000 1.134 194 Y CA 0.582 58.735 58.100 0.088 0.000 1.293 194 Y CB -0.330 38.209 38.460 0.132 0.000 1.063 194 Y HN 0.157 nan 8.280 nan 0.000 0.534 195 G N -0.482 108.426 108.800 0.179 0.000 2.394 195 G HA2 -0.143 3.818 3.960 0.003 0.000 0.215 195 G HA3 -0.143 3.818 3.960 0.003 0.000 0.215 195 G C 1.617 176.564 174.900 0.079 0.000 1.165 195 G CA 1.100 46.269 45.100 0.114 0.000 0.784 195 G HN 0.234 nan 8.290 nan 0.000 0.535 196 V N 0.720 120.684 119.914 0.083 0.000 2.488 196 V HA -0.048 4.074 4.120 0.003 0.000 0.246 196 V C 2.609 178.695 176.094 -0.013 0.000 1.046 196 V CA 1.236 63.572 62.300 0.061 0.000 1.053 196 V CB -0.337 31.574 31.823 0.148 0.000 0.679 196 V HN 0.319 nan 8.190 nan 0.000 0.458 197 L N 1.734 122.984 121.223 0.045 0.000 2.042 197 L HA -0.095 4.247 4.340 0.003 0.000 0.210 197 L C 2.241 179.130 176.870 0.031 0.000 1.076 197 L CA 2.556 57.417 54.840 0.035 0.000 0.749 197 L CB -1.211 40.873 42.059 0.041 0.000 0.893 197 L HN 0.282 nan 8.230 nan 0.000 0.432 198 G N -1.808 107.028 108.800 0.060 0.000 2.464 198 G HA2 -0.052 3.910 3.960 0.003 0.000 0.217 198 G HA3 -0.052 3.910 3.960 0.003 0.000 0.217 198 G C 1.565 176.471 174.900 0.009 0.000 1.138 198 G CA 0.552 45.681 45.100 0.047 0.000 0.793 198 G HN 0.621 nan 8.290 nan 0.000 0.539 199 A N 0.120 122.940 122.820 0.001 0.000 1.898 199 A HA -0.048 4.273 4.320 0.003 0.000 0.216 199 A C 2.533 180.075 177.584 -0.069 0.000 1.181 199 A CA 1.690 53.705 52.037 -0.037 0.000 0.620 199 A CB -0.938 18.053 19.000 -0.015 0.000 0.819 199 A HN 0.392 nan 8.150 nan 0.000 0.442 200 C N -0.677 118.630 119.300 0.011 0.000 2.446 200 C HA -0.040 4.421 4.460 0.003 0.000 0.277 200 C C 2.691 177.718 174.990 0.061 0.000 1.275 200 C CA 1.185 60.281 59.018 0.130 0.000 1.727 200 C CB -0.978 26.824 27.740 0.102 0.000 2.010 200 C HN 0.600 nan 8.230 nan 0.000 0.486 201 K N 0.490 120.906 120.400 0.028 0.000 2.103 201 K HA -0.198 4.123 4.320 0.003 0.000 0.207 201 K C 1.972 178.571 176.600 -0.002 0.000 1.048 201 K CA 1.622 57.924 56.287 0.026 0.000 0.930 201 K CB -0.171 32.346 32.500 0.028 0.000 0.716 201 K HN 0.412 nan 8.250 nan 0.000 0.444 202 E N 0.739 120.914 120.200 -0.041 0.000 2.076 202 E HA -0.072 4.280 4.350 0.003 0.000 0.190 202 E C 1.731 178.262 176.600 -0.114 0.000 0.979 202 E CA 0.693 57.056 56.400 -0.063 0.000 0.807 202 E CB 0.038 29.695 29.700 -0.071 0.000 0.761 202 E HN 0.028 nan 8.360 nan 0.000 0.454 203 L N 0.603 121.679 121.223 -0.246 0.000 2.201 203 L HA -0.036 4.305 4.340 0.003 0.000 0.212 203 L C 2.201 178.929 176.870 -0.237 0.000 1.105 203 L CA 1.158 55.736 54.840 -0.436 0.000 0.775 203 L CB -0.760 40.611 42.059 -1.146 0.000 0.913 203 L HN 0.309 nan 8.230 nan 0.000 0.440 204 I N -0.641 119.898 120.570 -0.052 0.000 2.163 204 I HA -0.310 3.862 4.170 0.003 0.000 0.240 204 I C 2.021 178.212 176.117 0.124 0.000 1.081 204 I CA 1.294 62.658 61.300 0.106 0.000 1.353 204 I CB 0.048 38.130 38.000 0.138 0.000 1.054 204 I HN 0.260 nan 8.210 nan 0.000 0.407 205 Q N -0.360 119.503 119.800 0.106 0.000 2.319 205 Q HA 0.084 4.426 4.340 0.003 0.000 0.202 205 Q C 1.972 178.154 176.000 0.303 0.000 0.896 205 Q CA -0.040 55.899 55.803 0.226 0.000 0.942 205 Q CB 0.428 29.285 28.738 0.197 0.000 1.083 205 Q HN 0.228 nan 8.270 nan 0.000 0.510 206 R N -0.158 120.415 120.500 0.121 0.000 2.093 206 R HA 0.051 4.393 4.340 0.003 0.000 0.224 206 R C 1.760 178.101 176.300 0.068 0.000 1.101 206 R CA 0.911 57.056 56.100 0.075 0.000 0.979 206 R CB -0.011 30.274 30.300 -0.024 0.000 0.877 206 R HN 0.331 nan 8.270 nan 0.000 0.441 207 I N -0.093 120.502 120.570 0.041 0.000 2.406 207 I HA -0.229 3.943 4.170 0.003 0.000 0.249 207 I C 2.638 178.760 176.117 0.009 0.000 1.122 207 I CA 0.841 62.125 61.300 -0.026 0.000 1.431 207 I CB -0.453 37.539 38.000 -0.013 0.000 1.087 207 I HN 0.242 nan 8.210 nan 0.000 0.424 208 H N 1.011 120.122 119.070 0.068 0.000 2.390 208 H HA -0.221 4.336 4.556 0.003 0.000 0.298 208 H C 1.201 176.445 175.328 -0.141 0.000 1.106 208 H CA 1.977 58.050 56.048 0.042 0.000 1.297 208 H CB 0.048 29.741 29.762 -0.116 0.000 1.375 208 H HN 0.468 nan 8.280 nan 0.000 0.509 209 H N -1.001 118.149 119.070 0.134 0.000 2.520 209 H HA 0.183 4.740 4.556 0.003 0.000 0.284 209 H C 1.567 176.886 175.328 -0.015 0.000 1.037 209 H CA 0.099 56.186 56.048 0.065 0.000 1.168 209 H CB 0.846 30.673 29.762 0.108 0.000 1.497 209 H HN 0.409 nan 8.280 nan 0.000 0.547 210 E N -0.605 119.596 120.200 0.001 0.000 2.489 210 E HA 0.204 4.556 4.350 0.003 0.000 0.208 210 E C 1.495 177.995 176.600 -0.165 0.000 0.814 210 E CA 0.529 56.892 56.400 -0.060 0.000 1.348 210 E CB 0.431 30.099 29.700 -0.053 0.000 1.334 210 E HN 0.309 nan 8.360 nan 0.000 0.672 211 A N -0.155 122.466 122.820 -0.332 0.000 2.063 211 A HA 0.185 4.507 4.320 0.003 0.000 0.211 211 A C 1.163 178.373 177.584 -0.623 0.000 1.177 211 A CA 0.286 51.980 52.037 -0.572 0.000 0.759 211 A CB -0.138 18.321 19.000 -0.901 0.000 0.857 211 A HN 0.206 nan 8.150 nan 0.000 0.468 212 F N -1.956 117.930 119.950 -0.106 0.000 2.706 212 F HA 0.234 4.762 4.527 0.003 0.000 0.313 212 F C 1.129 176.809 175.800 -0.199 0.000 1.096 212 F CA 0.135 58.043 58.000 -0.152 0.000 1.219 212 F CB 0.201 39.071 39.000 -0.217 0.000 1.051 212 F HN 0.294 nan 8.300 nan 0.000 0.568 213 N N 0.620 119.285 118.700 -0.059 0.000 2.946 213 N HA -0.229 4.513 4.740 0.003 0.000 0.223 213 N C 0.859 176.331 175.510 -0.063 0.000 0.850 213 N CA 1.484 54.512 53.050 -0.037 0.000 1.057 213 N CB -0.978 37.508 38.487 -0.003 0.000 1.020 213 N HN 0.550 nan 8.380 nan 0.000 0.616 214 G N -1.679 106.965 108.800 -0.261 0.000 2.165 214 G HA2 -0.087 3.875 3.960 0.003 0.000 0.144 214 G HA3 -0.087 3.875 3.960 0.003 0.000 0.144 214 G C -0.756 174.041 174.900 -0.173 0.000 1.049 214 G CA 0.052 44.996 45.100 -0.260 0.000 0.741 214 G HN 0.405 nan 8.290 nan 0.000 0.493 215 D N 0.130 120.379 120.400 -0.251 0.000 2.529 215 D HA 0.317 4.958 4.640 0.003 0.000 0.273 215 D C 0.445 176.679 176.300 -0.110 0.000 1.197 215 D CA -0.363 53.562 54.000 -0.125 0.000 1.070 215 D CB 0.565 41.308 40.800 -0.096 0.000 1.134 215 D HN 0.148 nan 8.370 nan 0.000 0.590 216 Q N 0.596 120.351 119.800 -0.076 0.000 2.274 216 Q HA 0.230 4.572 4.340 0.003 0.000 0.280 216 Q C -0.123 175.798 176.000 -0.132 0.000 1.047 216 Q CA 0.468 56.237 55.803 -0.057 0.000 0.907 216 Q CB 0.448 29.149 28.738 -0.063 0.000 1.171 216 Q HN 0.376 nan 8.270 nan 0.000 0.381 217 I N -0.245 120.278 120.570 -0.080 0.000 3.145 217 I HA 0.700 4.871 4.170 0.003 0.000 0.313 217 I C -1.617 174.444 176.117 -0.093 0.000 1.122 217 I CA -1.346 59.855 61.300 -0.165 0.000 0.987 217 I CB 1.782 39.701 38.000 -0.135 0.000 1.236 217 I HN 0.390 nan 8.210 nan 0.000 0.453 218 L N 3.391 124.544 121.223 -0.117 0.000 2.439 218 L HA 0.581 4.923 4.340 0.003 0.000 0.270 218 L C -1.288 175.549 176.870 -0.053 0.000 0.972 218 L CA -0.153 54.628 54.840 -0.098 0.000 0.836 218 L CB 1.754 43.703 42.059 -0.183 0.000 1.255 218 L HN 0.536 nan 8.230 nan 0.000 0.404 219 I N 5.795 126.369 120.570 0.007 0.000 2.291 219 I HA 0.285 4.457 4.170 0.003 0.000 0.290 219 I C -0.571 175.605 176.117 0.098 0.000 1.050 219 I CA -0.310 61.037 61.300 0.079 0.000 1.245 219 I CB 0.842 38.925 38.000 0.138 0.000 1.405 219 I HN 0.375 nan 8.210 nan 0.000 0.478 220 L N 5.974 127.231 121.223 0.056 0.000 2.379 220 L HA 0.791 5.133 4.340 0.003 0.000 0.269 220 L C 0.174 177.037 176.870 -0.011 0.000 1.084 220 L CA 0.014 54.882 54.840 0.046 0.000 0.802 220 L CB 1.558 43.647 42.059 0.051 0.000 1.175 220 L HN 0.698 nan 8.230 nan 0.000 0.448 221 A N 0.846 123.583 122.820 -0.140 0.000 2.427 221 A HA 0.700 5.021 4.320 0.003 0.000 0.298 221 A C -0.664 176.829 177.584 -0.151 0.000 1.036 221 A CA -0.412 51.505 52.037 -0.201 0.000 0.701 221 A CB 1.753 20.484 19.000 -0.448 0.000 1.250 221 A HN 0.552 nan 8.150 nan 0.000 0.412 222 T N 0.458 115.002 114.554 -0.017 0.000 2.926 222 T HA 0.881 5.233 4.350 0.003 0.000 0.289 222 T C 0.167 174.920 174.700 0.089 0.000 1.054 222 T CA 0.807 62.916 62.100 0.016 0.000 1.015 222 T CB 1.460 70.344 68.868 0.026 0.000 1.167 222 T HN 2.736 nan 8.240 nan 0.000 0.526 223 G N 0.036 108.867 108.800 0.050 0.000 2.497 223 G HA2 0.232 4.194 3.960 0.003 0.000 0.686 223 G HA3 0.232 4.194 3.960 0.003 0.000 0.686 223 G C 0.610 175.511 174.900 0.001 0.000 1.288 223 G CA 0.038 45.175 45.100 0.062 0.000 0.899 223 G HN 1.264 nan 8.290 nan 0.000 0.608 224 G N -1.163 107.591 108.800 -0.077 0.000 2.572 224 G HA2 0.283 4.245 3.960 0.003 0.000 0.216 224 G HA3 0.283 4.245 3.960 0.003 0.000 0.216 224 G C 1.113 175.809 174.900 -0.340 0.000 1.133 224 G CA 1.172 46.118 45.100 -0.257 0.000 0.791 224 G HN 0.513 nan 8.290 nan 0.000 0.538 225 F N 0.517 120.514 119.950 0.080 0.000 2.664 225 F HA 0.412 4.940 4.527 0.002 0.000 0.303 225 F C 2.372 178.099 175.800 -0.120 0.000 1.092 225 F CA -0.038 58.002 58.000 0.068 0.000 1.305 225 F CB 0.698 39.822 39.000 0.207 0.000 1.054 225 F HN 0.167 nan 8.300 nan 0.000 0.565 226 A N 0.149 122.930 122.820 -0.065 0.000 1.930 226 A HA -0.172 4.150 4.320 0.003 0.000 0.217 226 A C 2.275 179.821 177.584 -0.063 0.000 1.175 226 A CA 1.912 53.743 52.037 -0.344 0.000 0.627 226 A CB -0.870 18.024 19.000 -0.176 0.000 0.815 226 A HN 0.340 nan 8.150 nan 0.000 0.443 227 S N -0.239 115.468 115.700 0.013 0.000 2.555 227 S HA 0.087 4.558 4.470 0.003 0.000 0.230 227 S C 1.486 176.106 174.600 0.033 0.000 0.978 227 S CA 0.833 59.075 58.200 0.070 0.000 0.934 227 S CB -0.481 62.734 63.200 0.025 0.000 0.766 227 S HN 0.438 nan 8.310 nan 0.000 0.533 228 L N -0.752 120.461 121.223 -0.016 0.000 2.395 228 L HA 0.222 4.563 4.340 0.003 0.000 0.218 228 L C 0.799 177.487 176.870 -0.304 0.000 1.130 228 L CA 0.823 55.572 54.840 -0.152 0.000 0.826 228 L CB -0.252 41.683 42.059 -0.206 0.000 0.941 228 L HN 0.309 nan 8.230 nan 0.000 0.451 229 F N -1.734 118.203 119.950 -0.022 0.000 2.708 229 F HA 0.112 4.640 4.527 0.002 0.000 0.300 229 F C 1.440 177.141 175.800 -0.165 0.000 1.118 229 F CA -0.326 57.625 58.000 -0.082 0.000 1.307 229 F CB -0.005 38.909 39.000 -0.143 0.000 0.986 229 F HN -0.078 nan 8.300 nan 0.000 0.522 230 D N 0.986 121.395 120.400 0.016 0.000 2.149 230 D HA -0.159 4.483 4.640 0.003 0.000 0.201 230 D C 2.342 178.560 176.300 -0.136 0.000 0.972 230 D CA 1.215 55.159 54.000 -0.094 0.000 0.835 230 D CB 0.200 41.031 40.800 0.052 0.000 0.966 230 D HN 0.202 nan 8.370 nan 0.000 0.476 231 K N 0.029 120.395 120.400 -0.058 0.000 2.057 231 K HA -0.175 4.147 4.320 0.003 0.000 0.206 231 K C 1.791 178.365 176.600 -0.044 0.000 1.050 231 K CA 1.087 57.350 56.287 -0.039 0.000 0.935 231 K CB -0.035 32.461 32.500 -0.007 0.000 0.715 231 K HN 0.006 nan 8.250 nan 0.000 0.439 232 Q N -0.061 119.725 119.800 -0.024 0.000 2.541 232 Q HA 0.059 4.401 4.340 0.003 0.000 0.215 232 Q C 0.216 176.194 176.000 -0.037 0.000 0.977 232 Q CA 0.897 56.705 55.803 0.008 0.000 0.934 232 Q CB 0.105 28.891 28.738 0.080 0.000 0.988 232 Q HN 0.627 nan 8.270 nan 0.000 0.521 233 G N 0.383 109.115 108.800 -0.114 0.000 2.333 233 G HA2 -0.268 3.694 3.960 0.003 0.000 0.296 233 G HA3 -0.268 3.694 3.960 0.003 0.000 0.296 233 G C 0.202 175.030 174.900 -0.120 0.000 1.059 233 G CA 0.371 45.394 45.100 -0.129 0.000 1.050 233 G HN 0.361 nan 8.290 nan 0.000 0.508 234 L N -0.485 120.613 121.223 -0.209 0.000 2.286 234 L HA 0.453 4.795 4.340 0.003 0.000 0.203 234 L C 1.270 178.143 176.870 0.006 0.000 1.068 234 L CA 1.380 56.172 54.840 -0.079 0.000 0.811 234 L CB -0.103 41.946 42.059 -0.016 0.000 0.989 234 L HN 0.625 nan 8.230 nan 0.000 0.467 235 Y N -4.477 115.853 120.300 0.050 0.000 2.659 235 Y HA 0.498 5.050 4.550 0.002 0.000 0.333 235 Y C 0.632 176.520 175.900 -0.021 0.000 1.064 235 Y CA -1.123 56.999 58.100 0.036 0.000 1.141 235 Y CB 0.220 38.725 38.460 0.076 0.000 1.316 235 Y HN -0.219 nan 8.280 nan 0.000 0.509 236 D N -1.213 119.305 120.400 0.198 0.000 2.262 236 D HA 0.022 4.664 4.640 0.003 0.000 0.212 236 D C -0.292 175.883 176.300 -0.209 0.000 0.964 236 D CA 1.170 55.142 54.000 -0.045 0.000 0.875 236 D CB 0.294 41.054 40.800 -0.066 0.000 0.996 236 D HN 0.528 nan 8.370 nan 0.000 0.497 237 H N -0.146 119.038 119.070 0.189 0.000 2.771 237 H HA 0.312 4.869 4.556 0.003 0.000 0.361 237 H C -0.806 174.572 175.328 0.083 0.000 1.108 237 H CA -0.528 55.613 56.048 0.156 0.000 1.201 237 H CB 2.404 32.225 29.762 0.098 0.000 1.681 237 H HN -0.069 nan 8.280 nan 0.000 0.534 238 L N 3.832 125.171 121.223 0.193 0.000 2.259 238 L HA 0.267 4.609 4.340 0.003 0.000 0.288 238 L C -0.722 176.194 176.870 0.076 0.000 1.051 238 L CA -0.792 54.047 54.840 -0.001 0.000 0.824 238 L CB 0.347 42.448 42.059 0.069 0.000 1.206 238 L HN 0.305 nan 8.230 nan 0.000 0.429 239 V N 6.962 126.905 119.914 0.049 0.000 2.294 239 V HA 0.254 4.375 4.120 0.003 0.000 0.272 239 V C -1.659 174.464 176.094 0.048 0.000 1.027 239 V CA -1.123 61.225 62.300 0.080 0.000 0.823 239 V CB 1.015 32.905 31.823 0.111 0.000 1.030 239 V HN 0.664 nan 8.190 nan 0.000 0.457 240 P HA -0.032 nan 4.420 nan 0.000 0.217 240 P C 0.435 177.775 177.300 0.066 0.000 1.151 240 P CA 1.079 64.200 63.100 0.034 0.000 0.828 240 P CB 0.274 31.989 31.700 0.026 0.000 0.788 241 D N -1.051 119.400 120.400 0.085 0.000 2.894 241 D HA 0.102 4.744 4.640 0.003 0.000 0.273 241 D C 1.213 177.588 176.300 0.125 0.000 1.328 241 D CA -0.289 53.785 54.000 0.123 0.000 0.845 241 D CB 0.202 41.055 40.800 0.088 0.000 1.072 241 D HN 0.015 nan 8.370 nan 0.000 0.484 242 L N 0.566 121.851 121.223 0.103 0.000 2.083 242 L HA -0.131 4.211 4.340 0.003 0.000 0.209 242 L C 2.122 179.043 176.870 0.085 0.000 1.083 242 L CA 1.341 56.235 54.840 0.089 0.000 0.752 242 L CB -0.262 41.844 42.059 0.077 0.000 0.899 242 L HN 0.043 nan 8.230 nan 0.000 0.433 243 V N -0.592 119.383 119.914 0.102 0.000 2.261 243 V HA -0.273 3.849 4.120 0.003 0.000 0.246 243 V C 2.363 178.506 176.094 0.083 0.000 1.047 243 V CA 2.152 64.507 62.300 0.091 0.000 1.015 243 V CB -0.181 31.712 31.823 0.116 0.000 0.642 243 V HN 0.461 nan 8.190 nan 0.000 0.446 244 L N -0.423 120.874 121.223 0.123 0.000 2.131 244 L HA -0.216 4.126 4.340 0.003 0.000 0.210 244 L C 2.726 179.684 176.870 0.146 0.000 1.092 244 L CA 1.842 56.779 54.840 0.162 0.000 0.759 244 L CB -0.692 41.493 42.059 0.209 0.000 0.903 244 L HN 0.418 nan 8.230 nan 0.000 0.435 245 Q N -0.046 119.844 119.800 0.150 0.000 2.061 245 Q HA -0.169 4.173 4.340 0.003 0.000 0.204 245 Q C 2.327 178.247 176.000 -0.134 0.000 0.984 245 Q CA 1.666 57.465 55.803 -0.007 0.000 0.846 245 Q CB -0.428 28.336 28.738 0.043 0.000 0.902 245 Q HN 0.602 nan 8.270 nan 0.000 0.421 246 G N 0.397 109.161 108.800 -0.059 0.000 2.443 246 G HA2 -0.171 3.791 3.960 0.003 0.000 0.219 246 G HA3 -0.171 3.791 3.960 0.003 0.000 0.219 246 G C 1.352 176.215 174.900 -0.062 0.000 1.131 246 G CA 0.444 45.505 45.100 -0.065 0.000 0.775 246 G HN 0.218 nan 8.290 nan 0.000 0.547 247 I N -0.129 120.413 120.570 -0.046 0.000 2.202 247 I HA -0.079 4.093 4.170 0.003 0.000 0.242 247 I C 2.760 178.823 176.117 -0.090 0.000 1.091 247 I CA 0.931 62.228 61.300 -0.004 0.000 1.368 247 I CB -0.253 37.756 38.000 0.015 0.000 1.058 247 I HN 0.068 nan 8.210 nan 0.000 0.410 248 R N 0.941 121.280 120.500 -0.269 0.000 2.096 248 R HA -0.175 4.166 4.340 0.003 0.000 0.235 248 R C 2.307 178.391 176.300 -0.360 0.000 1.127 248 R CA 1.425 57.271 56.100 -0.423 0.000 0.968 248 R CB -0.102 29.700 30.300 -0.829 0.000 0.861 248 R HN 0.201 nan 8.270 nan 0.000 0.440 249 L N 0.601 121.630 121.223 -0.324 0.000 2.083 249 L HA -0.067 4.275 4.340 0.003 0.000 0.209 249 L C 2.419 179.138 176.870 -0.252 0.000 1.083 249 L CA 2.009 56.664 54.840 -0.308 0.000 0.752 249 L CB -1.009 40.853 42.059 -0.329 0.000 0.899 249 L HN 0.257 nan 8.230 nan 0.000 0.433 250 A N -1.259 121.440 122.820 -0.201 0.000 1.968 250 A HA 0.029 4.351 4.320 0.003 0.000 0.217 250 A C 2.457 179.653 177.584 -0.646 0.000 1.169 250 A CA 1.257 53.175 52.037 -0.197 0.000 0.638 250 A CB -0.597 18.456 19.000 0.088 0.000 0.812 250 A HN 0.368 nan 8.150 nan 0.000 0.446 251 A N -0.320 122.072 122.820 -0.713 0.000 1.877 251 A HA -0.137 4.184 4.320 0.003 0.000 0.216 251 A C 2.259 179.483 177.584 -0.600 0.000 1.186 251 A CA 1.816 53.277 52.037 -0.961 0.000 0.620 251 A CB -0.561 18.165 19.000 -0.457 0.000 0.822 251 A HN 0.579 nan 8.150 nan 0.000 0.443 252 M N -1.117 118.246 119.600 -0.395 0.000 2.108 252 M HA -0.164 4.317 4.480 0.003 0.000 0.261 252 M C 2.168 178.324 176.300 -0.239 0.000 1.066 252 M CA 2.000 57.137 55.300 -0.272 0.000 1.107 252 M CB -0.223 32.240 32.600 -0.227 0.000 1.356 252 M HN 0.449 nan 8.290 nan 0.000 0.406 253 M N -0.139 119.311 119.600 -0.251 0.000 2.279 253 M HA -0.180 4.302 4.480 0.003 0.000 0.264 253 M C 0.617 176.812 176.300 -0.176 0.000 1.062 253 M CA 1.270 56.464 55.300 -0.177 0.000 1.099 253 M CB -0.225 32.289 32.600 -0.143 0.000 1.394 253 M HN 0.373 nan 8.290 nan 0.000 0.426 254 N N -1.081 117.451 118.700 -0.279 0.000 2.200 254 N HA 0.080 4.822 4.740 0.003 0.000 0.224 254 N C 0.199 175.599 175.510 -0.183 0.000 1.179 254 N CA 0.076 52.997 53.050 -0.214 0.000 0.877 254 N CB 1.126 39.474 38.487 -0.232 0.000 1.072 254 N HN 0.146 nan 8.380 nan 0.000 0.519 255 T N 0.000 114.439 114.554 -0.192 0.000 3.816 255 T HA 0.000 4.352 4.350 0.003 0.000 0.228 255 T CA 0.000 62.019 62.100 -0.135 0.000 1.349 255 T CB 0.000 68.774 68.868 -0.157 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658