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 1ffv_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIPPRFEYHA PKSVGEAVAL LGQLGSDAKL LAGGHSLLPM MKLRFAQPEH DATA SEQUENCE LIDINRIPEL RGIREEGSTV VIGAMTVEND LISSPIVQAR LPLLAEAAKL DATA SEQUENCE IADPQVRNRG TIGGDIAHGD PGNDHPALSI AVEAHFVLEG PNGRRTVPAD DATA SEQUENCE GFFLGTYMTL LEENEVMVEI RVPAFAQGTG WAYEKLKRKT GDWATAGCAV DATA SEQUENCE VMRKSGNTVS HIRIALTNVA PTALRAEAAE AALLGKAFTK EAVQAAADAA DATA SEQUENCE IAICEPAEDL RGDADYKTAM AGQMVKRALN AAWARCA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 I N 4.717 125.303 120.570 0.026 0.000 2.301 2 I HA 0.387 4.557 4.170 0.000 0.000 0.292 2 I C -2.204 173.941 176.117 0.047 0.000 1.046 2 I CA -1.886 59.432 61.300 0.030 0.000 1.282 2 I CB 0.108 38.120 38.000 0.019 0.000 1.409 2 I HN 0.186 nan 8.210 nan 0.000 0.484 3 P HA 0.324 nan 4.420 nan 0.000 0.277 3 P C -2.610 174.761 177.300 0.118 0.000 1.240 3 P CA -1.333 61.833 63.100 0.110 0.000 0.798 3 P CB 0.220 32.024 31.700 0.174 0.000 0.979 4 P HA 0.239 nan 4.420 nan 0.000 0.276 4 P C -0.058 177.333 177.300 0.151 0.000 1.252 4 P CA -0.385 62.779 63.100 0.106 0.000 0.802 4 P CB 0.828 32.581 31.700 0.088 0.000 1.035 5 R N 0.691 121.219 120.500 0.045 0.000 2.640 5 R HA 0.324 4.664 4.340 0.000 0.000 0.270 5 R C 0.049 176.383 176.300 0.056 0.000 1.024 5 R CA 0.645 56.715 56.100 -0.051 0.000 1.085 5 R CB -0.283 29.973 30.300 -0.074 0.000 0.963 5 R HN 0.541 nan 8.270 nan 0.000 0.426 6 F N -2.227 117.693 119.950 -0.050 0.000 2.693 6 F HA 0.393 4.920 4.527 -0.000 0.000 0.309 6 F C -1.055 174.698 175.800 -0.079 0.000 1.129 6 F CA -1.368 56.586 58.000 -0.076 0.000 0.948 6 F CB 1.208 40.197 39.000 -0.020 0.000 1.315 6 F HN 0.297 nan 8.300 nan 0.000 0.447 7 E N 1.187 121.439 120.200 0.088 0.000 2.249 7 E HA 0.216 4.566 4.350 0.000 0.000 0.280 7 E C -1.934 174.804 176.600 0.229 0.000 1.016 7 E CA -0.847 55.562 56.400 0.016 0.000 0.830 7 E CB 2.059 31.719 29.700 -0.065 0.000 1.081 7 E HN 0.669 nan 8.360 nan 0.000 0.395 8 Y N 3.557 123.809 120.300 -0.081 0.000 2.328 8 Y HA 0.202 4.752 4.550 -0.000 0.000 0.337 8 Y C -0.754 174.993 175.900 -0.255 0.000 1.008 8 Y CA -0.446 57.661 58.100 0.011 0.000 1.129 8 Y CB 0.715 39.224 38.460 0.080 0.000 1.185 8 Y HN 0.478 nan 8.280 nan 0.000 0.476 9 H N 4.473 123.359 119.070 -0.307 0.000 2.600 9 H HA 0.700 5.256 4.556 0.000 0.000 0.357 9 H C -1.077 173.950 175.328 -0.501 0.000 1.106 9 H CA -0.723 55.163 56.048 -0.270 0.000 1.193 9 H CB 2.080 31.789 29.762 -0.088 0.000 1.594 9 H HN 0.726 nan 8.280 nan 0.000 0.526 10 A N 4.298 126.972 122.820 -0.245 0.000 3.355 10 A HA 0.278 4.598 4.320 0.000 0.000 0.290 10 A C -2.529 175.019 177.584 -0.060 0.000 0.973 10 A CA -1.294 50.619 52.037 -0.206 0.000 0.933 10 A CB 0.042 18.920 19.000 -0.203 0.000 1.138 10 A HN 0.347 nan 8.150 nan 0.000 0.490 11 P HA 0.053 nan 4.420 nan 0.000 0.268 11 P C -0.084 177.209 177.300 -0.011 0.000 1.208 11 P CA 0.271 63.362 63.100 -0.015 0.000 0.777 11 P CB 0.899 32.587 31.700 -0.020 0.000 0.875 12 K N 0.023 120.421 120.400 -0.003 0.000 2.372 12 K HA 0.159 4.479 4.320 0.000 0.000 0.200 12 K C 0.589 177.188 176.600 -0.002 0.000 1.022 12 K CA 0.057 56.344 56.287 0.001 0.000 1.125 12 K CB 0.256 32.760 32.500 0.006 0.000 0.855 12 K HN 0.558 nan 8.250 nan 0.000 0.524 13 S N -1.725 113.972 115.700 -0.005 0.000 2.564 13 S HA 0.236 4.706 4.470 0.000 0.000 0.274 13 S C 0.939 175.534 174.600 -0.009 0.000 1.124 13 S CA -0.958 57.238 58.200 -0.006 0.000 0.869 13 S CB 1.825 65.022 63.200 -0.005 0.000 1.105 13 S HN -0.183 nan 8.310 nan 0.000 0.472 14 V N 2.292 122.201 119.914 -0.008 0.000 2.332 14 V HA -0.059 4.061 4.120 0.000 0.000 0.248 14 V C 2.726 178.814 176.094 -0.011 0.000 1.055 14 V CA 2.614 64.909 62.300 -0.008 0.000 1.038 14 V CB -1.522 30.299 31.823 -0.005 0.000 0.651 14 V HN 1.066 nan 8.190 nan 0.000 0.450 15 G N -0.841 107.953 108.800 -0.010 0.000 2.440 15 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 15 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 15 G C 1.556 176.445 174.900 -0.018 0.000 1.154 15 G CA 0.983 46.076 45.100 -0.012 0.000 0.767 15 G HN 0.567 nan 8.290 nan 0.000 0.552 16 E N 0.260 120.449 120.200 -0.018 0.000 2.208 16 E HA 0.079 4.429 4.350 0.000 0.000 0.193 16 E C 2.744 179.321 176.600 -0.037 0.000 0.988 16 E CA 0.672 57.057 56.400 -0.025 0.000 0.828 16 E CB -0.138 29.551 29.700 -0.019 0.000 0.763 16 E HN 0.361 nan 8.360 nan 0.000 0.478 17 A N 0.400 123.200 122.820 -0.033 0.000 1.898 17 A HA -0.121 4.199 4.320 0.000 0.000 0.216 17 A C 2.346 179.902 177.584 -0.046 0.000 1.181 17 A CA 1.197 53.209 52.037 -0.041 0.000 0.620 17 A CB -0.587 18.396 19.000 -0.028 0.000 0.819 17 A HN 0.204 nan 8.150 nan 0.000 0.442 18 V N -0.089 119.806 119.914 -0.033 0.000 2.407 18 V HA -0.246 3.874 4.120 0.000 0.000 0.248 18 V C 3.025 179.094 176.094 -0.042 0.000 1.055 18 V CA 1.862 64.144 62.300 -0.030 0.000 1.049 18 V CB -1.146 30.666 31.823 -0.018 0.000 0.662 18 V HN 0.617 nan 8.190 nan 0.000 0.455 19 A N -0.313 122.480 122.820 -0.045 0.000 1.902 19 A HA -0.146 4.174 4.320 0.000 0.000 0.217 19 A C 2.203 179.739 177.584 -0.081 0.000 1.181 19 A CA 1.709 53.714 52.037 -0.052 0.000 0.623 19 A CB -0.494 18.480 19.000 -0.044 0.000 0.818 19 A HN 0.495 nan 8.150 nan 0.000 0.443 20 L N -0.674 120.486 121.223 -0.104 0.000 2.093 20 L HA -0.152 4.188 4.340 0.000 0.000 0.208 20 L C 2.523 179.291 176.870 -0.170 0.000 1.085 20 L CA 0.906 55.642 54.840 -0.174 0.000 0.755 20 L CB -0.438 41.492 42.059 -0.215 0.000 0.904 20 L HN 0.367 nan 8.230 nan 0.000 0.435 21 L N -0.688 120.467 121.223 -0.113 0.000 2.083 21 L HA -0.164 4.176 4.340 0.000 0.000 0.209 21 L C 2.583 179.405 176.870 -0.081 0.000 1.083 21 L CA 1.366 56.154 54.840 -0.087 0.000 0.752 21 L CB -1.009 41.020 42.059 -0.051 0.000 0.899 21 L HN 0.343 nan 8.230 nan 0.000 0.433 22 G N -0.188 108.568 108.800 -0.073 0.000 2.414 22 G HA2 -0.255 3.705 3.960 0.000 0.000 0.215 22 G HA3 -0.255 3.705 3.960 0.000 0.000 0.215 22 G C 1.457 176.313 174.900 -0.073 0.000 1.188 22 G CA 0.653 45.717 45.100 -0.060 0.000 0.783 22 G HN 0.557 nan 8.290 nan 0.000 0.537 23 Q N -0.102 119.641 119.800 -0.095 0.000 2.230 23 Q HA 0.162 4.502 4.340 0.000 0.000 0.202 23 Q C 2.314 178.231 176.000 -0.138 0.000 0.963 23 Q CA 0.774 56.516 55.803 -0.102 0.000 0.866 23 Q CB -0.299 28.378 28.738 -0.102 0.000 0.931 23 Q HN 0.474 nan 8.270 nan 0.000 0.452 24 L N 0.238 121.344 121.223 -0.195 0.000 2.307 24 L HA 0.233 4.573 4.340 0.000 0.000 0.211 24 L C 1.280 178.068 176.870 -0.137 0.000 1.099 24 L CA 0.438 55.119 54.840 -0.265 0.000 0.816 24 L CB -0.399 41.389 42.059 -0.451 0.000 0.952 24 L HN 0.510 nan 8.230 nan 0.000 0.455 25 G N 0.617 109.361 108.800 -0.094 0.000 2.593 25 G HA2 -0.355 3.605 3.960 0.000 0.000 0.237 25 G HA3 -0.355 3.605 3.960 0.000 0.000 0.237 25 G C 0.743 175.628 174.900 -0.025 0.000 1.312 25 G CA 0.188 45.260 45.100 -0.047 0.000 0.896 25 G HN 0.321 nan 8.290 nan 0.000 0.574 26 S N -0.632 115.063 115.700 -0.007 0.000 2.500 26 S HA -0.039 4.431 4.470 0.000 0.000 0.239 26 S C 1.390 176.003 174.600 0.022 0.000 0.989 26 S CA 1.989 60.191 58.200 0.004 0.000 0.951 26 S CB 0.018 63.220 63.200 0.004 0.000 0.759 26 S HN 0.567 nan 8.310 nan 0.000 0.523 27 D N 1.988 122.412 120.400 0.040 0.000 2.363 27 D HA 0.360 5.000 4.640 0.000 0.000 0.220 27 D C 0.602 176.984 176.300 0.136 0.000 0.994 27 D CA 0.611 54.667 54.000 0.094 0.000 0.890 27 D CB 0.152 41.041 40.800 0.149 0.000 0.906 27 D HN 0.620 nan 8.370 nan 0.000 0.530 28 A N 0.086 122.950 122.820 0.074 0.000 2.337 28 A HA 0.632 4.952 4.320 0.000 0.000 0.331 28 A C -0.004 177.600 177.584 0.034 0.000 1.137 28 A CA -0.483 51.601 52.037 0.078 0.000 0.807 28 A CB 1.882 20.875 19.000 -0.011 0.000 1.250 28 A HN -0.202 nan 8.150 nan 0.000 0.468 29 K N 1.519 121.937 120.400 0.030 0.000 2.501 29 K HA 0.401 4.721 4.320 0.000 0.000 0.252 29 K C -1.354 175.244 176.600 -0.004 0.000 0.934 29 K CA -0.403 55.886 56.287 0.003 0.000 0.797 29 K CB 1.766 34.255 32.500 -0.017 0.000 1.270 29 K HN 0.711 nan 8.250 nan 0.000 0.431 30 L N 3.455 124.677 121.223 -0.001 0.000 2.410 30 L HA 0.256 4.596 4.340 0.000 0.000 0.273 30 L C 0.479 177.346 176.870 -0.004 0.000 1.152 30 L CA -0.193 54.646 54.840 -0.002 0.000 0.855 30 L CB 0.299 42.361 42.059 0.005 0.000 1.129 30 L HN 0.300 nan 8.230 nan 0.000 0.463 31 L N 4.010 125.233 121.223 -0.000 0.000 2.277 31 L HA 0.448 4.788 4.340 0.000 0.000 0.284 31 L C 0.422 177.310 176.870 0.029 0.000 1.028 31 L CA -0.089 54.757 54.840 0.010 0.000 0.835 31 L CB 1.267 43.346 42.059 0.033 0.000 1.215 31 L HN 0.888 nan 8.230 nan 0.000 0.425 32 A N 3.719 126.555 122.820 0.028 0.000 3.669 32 A HA 0.387 4.707 4.320 0.000 0.000 0.190 32 A C 1.510 179.127 177.584 0.055 0.000 1.964 32 A CA 0.633 52.690 52.037 0.033 0.000 1.580 32 A CB -1.053 17.961 19.000 0.022 0.000 1.200 32 A HN 0.719 nan 8.150 nan 0.000 0.359 33 G N -1.592 107.243 108.800 0.058 0.000 2.598 33 G HA2 0.325 4.285 3.960 0.000 0.000 0.215 33 G HA3 0.325 4.285 3.960 0.000 0.000 0.215 33 G C 1.278 176.309 174.900 0.218 0.000 1.131 33 G CA 0.984 46.141 45.100 0.095 0.000 0.785 33 G HN 2.054 nan 8.290 nan 0.000 0.539 34 G N -0.497 108.381 108.800 0.130 0.000 2.196 34 G HA2 -0.325 3.635 3.960 0.000 0.000 0.268 34 G HA3 -0.325 3.635 3.960 0.000 0.000 0.268 34 G C 0.668 175.584 174.900 0.027 0.000 0.975 34 G CA 0.864 46.008 45.100 0.073 0.000 0.648 34 G HN 0.620 nan 8.290 nan 0.000 0.538 35 H N -0.189 118.866 119.070 -0.025 0.000 2.555 35 H HA 0.553 5.109 4.556 0.000 0.000 0.283 35 H C 1.932 177.246 175.328 -0.023 0.000 1.037 35 H CA 1.038 57.079 56.048 -0.012 0.000 1.169 35 H CB 0.515 30.280 29.762 0.005 0.000 1.375 35 H HN 0.342 nan 8.280 nan 0.000 0.582 36 S N -1.349 114.314 115.700 -0.060 0.000 3.330 36 S HA 0.026 4.496 4.470 0.000 0.000 0.259 36 S C 1.526 175.999 174.600 -0.212 0.000 1.095 36 S CA -0.206 57.866 58.200 -0.214 0.000 0.841 36 S CB -0.000 62.822 63.200 -0.630 0.000 0.890 36 S HN 0.206 nan 8.310 nan 0.000 0.446 37 L N 2.937 124.056 121.223 -0.174 0.000 2.005 37 L HA 0.158 4.498 4.340 0.000 0.000 0.207 37 L C 1.876 178.690 176.870 -0.094 0.000 1.072 37 L CA 1.787 56.557 54.840 -0.117 0.000 0.744 37 L CB -0.691 41.312 42.059 -0.094 0.000 0.895 37 L HN 0.308 nan 8.230 nan 0.000 0.433 38 L N -0.531 120.633 121.223 -0.099 0.000 2.017 38 L HA -0.156 4.184 4.340 0.000 0.000 0.208 38 L C -0.052 176.778 176.870 -0.066 0.000 1.073 38 L CA 1.378 56.165 54.840 -0.088 0.000 0.745 38 L CB -1.971 40.025 42.059 -0.105 0.000 0.894 38 L HN 0.244 nan 8.230 nan 0.000 0.432 39 P HA -0.182 nan 4.420 nan 0.000 0.216 39 P C 1.890 179.176 177.300 -0.024 0.000 1.150 39 P CA 1.575 64.647 63.100 -0.045 0.000 0.837 39 P CB 0.030 31.711 31.700 -0.032 0.000 0.786 40 M N -2.453 117.127 119.600 -0.034 0.000 2.175 40 M HA -0.099 4.381 4.480 0.000 0.000 0.264 40 M C 2.111 178.461 176.300 0.084 0.000 1.063 40 M CA 1.765 57.078 55.300 0.022 0.000 1.119 40 M CB -0.559 32.062 32.600 0.035 0.000 1.377 40 M HN -0.035 nan 8.290 nan 0.000 0.415 41 M N -0.406 119.214 119.600 0.033 0.000 2.200 41 M HA -0.175 4.305 4.480 0.000 0.000 0.265 41 M C 1.901 178.233 176.300 0.052 0.000 1.066 41 M CA 1.573 56.895 55.300 0.036 0.000 1.127 41 M CB -0.298 32.293 32.600 -0.014 0.000 1.379 41 M HN 0.116 nan 8.290 nan 0.000 0.420 42 K N 0.413 120.836 120.400 0.037 0.000 2.211 42 K HA -0.045 4.275 4.320 0.000 0.000 0.203 42 K C 1.502 178.130 176.600 0.046 0.000 1.050 42 K CA 0.923 57.233 56.287 0.038 0.000 0.945 42 K CB -0.051 32.461 32.500 0.018 0.000 0.732 42 K HN 0.345 nan 8.250 nan 0.000 0.451 43 L N 0.193 121.450 121.223 0.058 0.000 2.607 43 L HA 0.162 4.502 4.340 0.000 0.000 0.228 43 L C -0.001 176.929 176.870 0.101 0.000 1.123 43 L CA -0.047 54.837 54.840 0.073 0.000 0.890 43 L CB -0.000 42.102 42.059 0.072 0.000 1.103 43 L HN 0.148 nan 8.230 nan 0.000 0.468 44 R N -1.517 119.040 120.500 0.096 0.000 3.641 44 R HA -0.269 4.071 4.340 0.000 0.000 0.286 44 R C 1.012 177.370 176.300 0.097 0.000 1.153 44 R CA 0.751 56.900 56.100 0.081 0.000 0.775 44 R CB -2.372 27.960 30.300 0.052 0.000 1.215 44 R HN 0.324 nan 8.270 nan 0.000 0.474 45 F N 0.179 120.123 119.950 -0.011 0.000 2.416 45 F HA 0.214 4.741 4.527 0.000 0.000 0.296 45 F C 1.001 176.785 175.800 -0.027 0.000 1.099 45 F CA 0.988 58.978 58.000 -0.017 0.000 1.427 45 F CB 0.469 39.454 39.000 -0.025 0.000 1.079 45 F HN 0.167 nan 8.300 nan 0.000 0.536 46 A N 0.515 123.399 122.820 0.107 0.000 2.393 46 A HA 0.614 4.934 4.320 0.000 0.000 0.306 46 A C -0.777 176.813 177.584 0.010 0.000 1.050 46 A CA -0.521 51.529 52.037 0.020 0.000 0.724 46 A CB 1.085 20.135 19.000 0.083 0.000 1.248 46 A HN 0.350 nan 8.150 nan 0.000 0.424 47 Q N 2.304 122.097 119.800 -0.011 0.000 2.805 47 Q HA 0.234 4.574 4.340 0.000 0.000 0.360 47 Q C -2.530 173.482 176.000 0.019 0.000 0.832 47 Q CA -1.475 54.335 55.803 0.012 0.000 1.020 47 Q CB 1.367 30.112 28.738 0.012 0.000 1.444 47 Q HN 0.677 nan 8.270 nan 0.000 0.391 48 P HA 0.016 nan 4.420 nan 0.000 0.271 48 P C -0.058 177.282 177.300 0.067 0.000 1.216 48 P CA 0.155 63.272 63.100 0.027 0.000 0.776 48 P CB 1.236 32.932 31.700 -0.007 0.000 0.881 49 E N 0.206 120.463 120.200 0.096 0.000 2.442 49 E HA -0.006 4.344 4.350 0.000 0.000 0.195 49 E C 0.192 176.737 176.600 -0.093 0.000 1.030 49 E CA 0.487 56.910 56.400 0.038 0.000 0.869 49 E CB 0.077 29.792 29.700 0.025 0.000 0.857 49 E HN 0.556 nan 8.360 nan 0.000 0.505 50 H N -0.180 118.996 119.070 0.177 0.000 2.771 50 H HA 0.382 4.938 4.556 -0.000 0.000 0.361 50 H C -0.748 174.670 175.328 0.150 0.000 1.108 50 H CA -0.550 55.647 56.048 0.249 0.000 1.201 50 H CB 1.838 31.728 29.762 0.214 0.000 1.681 50 H HN -0.076 nan 8.280 nan 0.000 0.534 51 L N 4.245 125.660 121.223 0.320 0.000 2.356 51 L HA 0.441 4.782 4.340 0.000 0.000 0.277 51 L C -0.218 176.759 176.870 0.178 0.000 0.996 51 L CA -0.675 54.234 54.840 0.116 0.000 0.822 51 L CB 1.910 43.921 42.059 -0.081 0.000 1.256 51 L HN 0.455 nan 8.230 nan 0.000 0.413 52 I N 2.738 123.350 120.570 0.070 0.000 2.347 52 I HA 0.147 4.317 4.170 0.000 0.000 0.283 52 I C -0.138 175.957 176.117 -0.038 0.000 1.058 52 I CA -0.418 60.889 61.300 0.012 0.000 1.202 52 I CB 1.136 39.124 38.000 -0.021 0.000 1.386 52 I HN 0.477 nan 8.210 nan 0.000 0.475 53 D N 7.226 127.554 120.400 -0.120 0.000 2.371 53 D HA 0.106 4.746 4.640 0.000 0.000 0.256 53 D C 0.724 176.998 176.300 -0.044 0.000 1.193 53 D CA 0.033 53.993 54.000 -0.067 0.000 0.881 53 D CB 1.053 41.779 40.800 -0.124 0.000 1.143 53 D HN 0.578 nan 8.370 nan 0.000 0.473 54 I N 0.619 121.186 120.570 -0.005 0.000 3.889 54 I HA 0.268 4.438 4.170 0.000 0.000 0.332 54 I C 0.340 176.463 176.117 0.010 0.000 1.493 54 I CA -0.549 60.749 61.300 -0.003 0.000 1.158 54 I CB -0.150 37.848 38.000 -0.003 0.000 1.117 54 I HN 0.020 nan 8.210 nan 0.000 0.411 55 N N 1.971 120.687 118.700 0.027 0.000 2.457 55 N HA 0.030 4.770 4.740 0.000 0.000 0.180 55 N C 1.111 176.639 175.510 0.029 0.000 1.050 55 N CA 0.627 53.698 53.050 0.035 0.000 0.906 55 N CB 0.037 38.560 38.487 0.061 0.000 0.968 55 N HN 0.418 nan 8.380 nan 0.000 0.445 56 R N 0.246 120.760 120.500 0.025 0.000 2.480 56 R HA 0.289 4.629 4.340 0.000 0.000 0.277 56 R C -0.449 175.857 176.300 0.010 0.000 1.008 56 R CA 0.062 56.175 56.100 0.021 0.000 1.090 56 R CB 0.197 30.512 30.300 0.025 0.000 1.234 56 R HN 0.158 nan 8.270 nan 0.000 0.549 57 I N 2.784 123.358 120.570 0.006 0.000 2.337 57 I HA 0.178 4.348 4.170 0.000 0.000 0.285 57 I C -1.387 174.729 176.117 -0.000 0.000 1.041 57 I CA -2.373 58.928 61.300 0.001 0.000 1.199 57 I CB 1.627 39.626 38.000 -0.002 0.000 1.370 57 I HN -0.124 nan 8.210 nan 0.000 0.470 58 P HA -0.229 nan 4.420 nan 0.000 0.217 58 P C 1.026 178.323 177.300 -0.005 0.000 1.148 58 P CA 1.462 64.560 63.100 -0.002 0.000 0.828 58 P CB 0.088 31.788 31.700 -0.001 0.000 0.783 59 E N -0.016 120.181 120.200 -0.005 0.000 2.516 59 E HA -0.049 4.301 4.350 0.000 0.000 0.199 59 E C 1.688 178.283 176.600 -0.008 0.000 1.069 59 E CA 0.344 56.740 56.400 -0.006 0.000 0.876 59 E CB -0.841 28.856 29.700 -0.005 0.000 0.843 59 E HN 0.265 nan 8.360 nan 0.000 0.530 60 L N 0.312 121.530 121.223 -0.009 0.000 2.592 60 L HA 0.255 4.595 4.340 0.000 0.000 0.227 60 L C 0.897 177.758 176.870 -0.016 0.000 1.127 60 L CA -0.065 54.768 54.840 -0.012 0.000 0.884 60 L CB 0.033 42.086 42.059 -0.010 0.000 1.065 60 L HN 0.022 nan 8.230 nan 0.000 0.457 61 R N -0.373 120.119 120.500 -0.014 0.000 2.873 61 R HA 0.741 5.081 4.340 0.000 0.000 0.264 61 R C -0.298 175.991 176.300 -0.018 0.000 1.026 61 R CA -0.303 55.787 56.100 -0.017 0.000 1.002 61 R CB 1.794 32.087 30.300 -0.013 0.000 1.174 61 R HN 0.020 nan 8.270 nan 0.000 0.488 62 G N 0.819 109.605 108.800 -0.022 0.000 2.617 62 G HA2 -0.038 3.922 3.960 0.000 0.000 0.686 62 G HA3 -0.038 3.922 3.960 0.000 0.000 0.686 62 G C -1.096 173.787 174.900 -0.028 0.000 1.214 62 G CA -1.052 44.034 45.100 -0.023 0.000 0.796 62 G HN 0.445 nan 8.290 nan 0.000 0.654 63 I N 1.702 122.254 120.570 -0.030 0.000 2.497 63 I HA 0.521 4.691 4.170 0.000 0.000 0.284 63 I C 0.408 176.505 176.117 -0.033 0.000 1.060 63 I CA -0.814 60.464 61.300 -0.036 0.000 1.071 63 I CB 1.849 39.822 38.000 -0.045 0.000 1.216 63 I HN 0.886 nan 8.210 nan 0.000 0.442 64 R N 4.491 124.972 120.500 -0.031 0.000 2.905 64 R HA 0.726 5.066 4.340 0.000 0.000 0.260 64 R C -1.266 175.017 176.300 -0.029 0.000 1.086 64 R CA -0.932 55.152 56.100 -0.027 0.000 0.978 64 R CB 2.189 32.476 30.300 -0.022 0.000 1.215 64 R HN 0.383 nan 8.270 nan 0.000 0.480 65 E N 0.640 120.825 120.200 -0.026 0.000 2.165 65 E HA 0.182 4.532 4.350 0.000 0.000 0.266 65 E C -1.255 175.333 176.600 -0.020 0.000 0.889 65 E CA -0.573 55.812 56.400 -0.025 0.000 0.756 65 E CB 2.307 31.991 29.700 -0.026 0.000 1.131 65 E HN 0.466 nan 8.360 nan 0.000 0.411 66 E N 2.414 122.602 120.200 -0.019 0.000 2.400 66 E HA 0.292 4.642 4.350 0.000 0.000 0.232 66 E C 0.396 176.986 176.600 -0.017 0.000 0.988 66 E CA -0.300 56.089 56.400 -0.018 0.000 0.823 66 E CB 1.014 30.702 29.700 -0.019 0.000 1.246 66 E HN 0.853 nan 8.360 nan 0.000 0.441 67 G N 2.256 111.046 108.800 -0.015 0.000 2.543 67 G HA2 -0.407 3.553 3.960 0.000 0.000 0.286 67 G HA3 -0.407 3.553 3.960 0.000 0.000 0.286 67 G C 0.960 175.853 174.900 -0.012 0.000 1.153 67 G CA 0.382 45.474 45.100 -0.013 0.000 0.968 67 G HN 0.621 nan 8.290 nan 0.000 0.544 68 S N -0.392 115.302 115.700 -0.010 0.000 2.575 68 S HA 0.452 4.922 4.470 0.000 0.000 0.215 68 S C 0.737 175.336 174.600 -0.002 0.000 0.966 68 S CA 1.346 59.543 58.200 -0.004 0.000 0.911 68 S CB 0.278 63.477 63.200 -0.002 0.000 0.780 68 S HN 0.960 nan 8.310 nan 0.000 0.514 69 T N 2.432 116.980 114.554 -0.009 0.000 2.794 69 T HA 0.543 4.893 4.350 0.000 0.000 0.280 69 T C -0.505 174.185 174.700 -0.015 0.000 0.987 69 T CA -0.462 61.633 62.100 -0.008 0.000 0.993 69 T CB 1.710 70.569 68.868 -0.014 0.000 0.939 69 T HN 0.075 nan 8.240 nan 0.000 0.449 70 V N 4.230 124.133 119.914 -0.018 0.000 2.432 70 V HA 0.376 4.496 4.120 0.000 0.000 0.275 70 V C -0.064 176.017 176.094 -0.023 0.000 1.043 70 V CA -0.589 61.692 62.300 -0.032 0.000 0.925 70 V CB 1.437 33.226 31.823 -0.056 0.000 0.985 70 V HN 0.687 nan 8.190 nan 0.000 0.466 71 V N 6.808 126.707 119.914 -0.025 0.000 2.350 71 V HA 0.483 4.603 4.120 0.000 0.000 0.285 71 V C -0.186 175.893 176.094 -0.024 0.000 1.014 71 V CA -0.350 61.939 62.300 -0.017 0.000 0.831 71 V CB 1.291 33.105 31.823 -0.015 0.000 1.000 71 V HN 0.664 nan 8.190 nan 0.000 0.433 72 I N 3.832 124.388 120.570 -0.024 0.000 2.336 72 I HA 0.526 4.696 4.170 0.000 0.000 0.292 72 I C 1.158 177.255 176.117 -0.034 0.000 0.991 72 I CA -0.298 60.979 61.300 -0.038 0.000 1.227 72 I CB 1.580 39.546 38.000 -0.056 0.000 1.366 72 I HN 0.686 nan 8.210 nan 0.000 0.466 73 G N 3.661 112.440 108.800 -0.035 0.000 2.441 73 G HA2 0.299 4.259 3.960 0.000 0.000 0.243 73 G HA3 0.299 4.259 3.960 0.000 0.000 0.243 73 G C 0.984 175.857 174.900 -0.046 0.000 1.281 73 G CA 0.068 45.149 45.100 -0.032 0.000 0.854 73 G HN 0.879 nan 8.290 nan 0.000 0.560 74 A N 3.158 125.951 122.820 -0.046 0.000 1.940 74 A HA -0.096 4.224 4.320 0.000 0.000 0.219 74 A C 2.154 179.704 177.584 -0.056 0.000 1.176 74 A CA 1.253 53.250 52.037 -0.065 0.000 0.631 74 A CB -0.187 18.777 19.000 -0.060 0.000 0.814 74 A HN 0.530 nan 8.150 nan 0.000 0.446 75 M N 0.862 120.440 119.600 -0.037 0.000 2.691 75 M HA 0.039 4.519 4.480 0.000 0.000 0.227 75 M C 0.108 176.390 176.300 -0.031 0.000 1.120 75 M CA 0.390 55.674 55.300 -0.027 0.000 1.034 75 M CB -1.441 31.151 32.600 -0.014 0.000 1.675 75 M HN 0.162 nan 8.290 nan 0.000 0.514 76 T N 1.054 115.582 114.554 -0.044 0.000 2.817 76 T HA 0.161 4.511 4.350 0.000 0.000 0.295 76 T C 0.484 175.158 174.700 -0.044 0.000 0.958 76 T CA -0.067 62.006 62.100 -0.045 0.000 1.157 76 T CB 1.029 69.862 68.868 -0.057 0.000 0.898 76 T HN -0.055 nan 8.240 nan 0.000 0.536 77 V N 3.964 123.857 119.914 -0.035 0.000 2.740 77 V HA 0.024 4.144 4.120 0.000 0.000 0.303 77 V C 1.771 177.849 176.094 -0.028 0.000 1.054 77 V CA 0.049 62.328 62.300 -0.035 0.000 1.106 77 V CB 1.180 32.980 31.823 -0.038 0.000 0.957 77 V HN 0.892 nan 8.190 nan 0.000 0.486 78 E N 3.515 123.704 120.200 -0.018 0.000 2.114 78 E HA -0.232 4.118 4.350 0.000 0.000 0.199 78 E C 1.782 178.376 176.600 -0.010 0.000 1.008 78 E CA 2.426 58.831 56.400 0.008 0.000 0.810 78 E CB -0.267 29.433 29.700 0.001 0.000 0.739 78 E HN 0.814 nan 8.360 nan 0.000 0.456 79 N N -0.356 118.327 118.700 -0.029 0.000 2.309 79 N HA -0.110 4.630 4.740 0.000 0.000 0.182 79 N C 0.809 176.302 175.510 -0.028 0.000 1.018 79 N CA 0.844 53.877 53.050 -0.030 0.000 0.876 79 N CB 0.065 38.531 38.487 -0.034 0.000 0.972 79 N HN 0.125 nan 8.380 nan 0.000 0.434 80 D N 0.218 120.601 120.400 -0.029 0.000 2.277 80 D HA -0.041 4.599 4.640 0.000 0.000 0.208 80 D C 1.666 177.944 176.300 -0.037 0.000 0.962 80 D CA 0.261 54.242 54.000 -0.032 0.000 0.865 80 D CB 0.036 40.817 40.800 -0.031 0.000 0.939 80 D HN 0.125 nan 8.370 nan 0.000 0.510 81 L N 0.500 121.703 121.223 -0.034 0.000 2.027 81 L HA -0.019 4.321 4.340 0.000 0.000 0.206 81 L C 2.115 178.954 176.870 -0.051 0.000 1.074 81 L CA 1.149 55.964 54.840 -0.042 0.000 0.745 81 L CB -0.346 41.705 42.059 -0.014 0.000 0.898 81 L HN 0.020 nan 8.230 nan 0.000 0.433 82 I N -1.110 119.436 120.570 -0.039 0.000 2.286 82 I HA -0.261 3.909 4.170 0.000 0.000 0.248 82 I C 2.117 178.209 176.117 -0.041 0.000 1.115 82 I CA 1.553 62.828 61.300 -0.041 0.000 1.392 82 I CB -0.445 37.538 38.000 -0.028 0.000 1.065 82 I HN 0.387 nan 8.210 nan 0.000 0.418 83 S N -0.981 114.697 115.700 -0.037 0.000 2.575 83 S HA 0.068 4.538 4.470 0.000 0.000 0.215 83 S C 1.017 175.594 174.600 -0.038 0.000 0.966 83 S CA -0.427 57.753 58.200 -0.033 0.000 0.911 83 S CB -0.118 63.066 63.200 -0.026 0.000 0.780 83 S HN 0.247 nan 8.310 nan 0.000 0.514 84 S N 3.879 119.550 115.700 -0.048 0.000 2.443 84 S HA 0.270 4.740 4.470 0.000 0.000 0.284 84 S C -1.166 173.399 174.600 -0.058 0.000 1.206 84 S CA -1.452 56.717 58.200 -0.052 0.000 1.074 84 S CB 0.813 63.976 63.200 -0.062 0.000 0.963 84 S HN 0.264 nan 8.310 nan 0.000 0.501 85 P HA -0.075 nan 4.420 nan 0.000 0.222 85 P C 1.281 178.546 177.300 -0.057 0.000 1.147 85 P CA 0.955 64.027 63.100 -0.046 0.000 0.790 85 P CB 0.097 31.777 31.700 -0.033 0.000 0.780 86 I N -0.818 119.714 120.570 -0.063 0.000 2.277 86 I HA -0.136 4.034 4.170 0.000 0.000 0.243 86 I C 2.477 178.529 176.117 -0.108 0.000 1.094 86 I CA 0.927 62.183 61.300 -0.073 0.000 1.393 86 I CB -0.619 37.343 38.000 -0.064 0.000 1.078 86 I HN -0.216 nan 8.210 nan 0.000 0.417 87 V N 0.673 120.517 119.914 -0.118 0.000 2.343 87 V HA -0.301 3.819 4.120 0.000 0.000 0.247 87 V C 2.402 178.371 176.094 -0.208 0.000 1.051 87 V CA 1.790 63.990 62.300 -0.168 0.000 1.036 87 V CB -0.808 30.929 31.823 -0.144 0.000 0.654 87 V HN 0.473 nan 8.190 nan 0.000 0.451 88 Q N -0.245 119.464 119.800 -0.152 0.000 2.124 88 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 88 Q C 2.359 178.274 176.000 -0.141 0.000 0.977 88 Q CA 1.874 57.590 55.803 -0.144 0.000 0.850 88 Q CB -0.330 28.359 28.738 -0.082 0.000 0.901 88 Q HN 0.699 nan 8.270 nan 0.000 0.429 89 A N 0.442 123.192 122.820 -0.116 0.000 1.935 89 A HA -0.034 4.286 4.320 0.000 0.000 0.214 89 A C 1.927 179.440 177.584 -0.119 0.000 1.178 89 A CA 0.615 52.601 52.037 -0.086 0.000 0.640 89 A CB 0.123 19.091 19.000 -0.052 0.000 0.825 89 A HN 0.067 nan 8.150 nan 0.000 0.447 90 R N -0.917 119.477 120.500 -0.176 0.000 2.189 90 R HA 0.320 4.660 4.340 0.000 0.000 0.203 90 R C 0.011 176.011 176.300 -0.499 0.000 1.012 90 R CA 0.536 56.508 56.100 -0.214 0.000 1.015 90 R CB -0.313 29.900 30.300 -0.144 0.000 0.938 90 R HN 0.447 nan 8.270 nan 0.000 0.472 91 L N 2.254 123.110 121.223 -0.610 0.000 2.725 91 L HA 0.276 4.616 4.340 0.000 0.000 0.270 91 L C -1.739 174.619 176.870 -0.852 0.000 1.422 91 L CA -1.094 53.147 54.840 -0.997 0.000 0.770 91 L CB 1.857 43.563 42.059 -0.589 0.000 1.081 91 L HN -0.144 nan 8.230 nan 0.000 0.527 92 P HA -0.249 nan 4.420 nan 0.000 0.218 92 P C 1.602 178.188 177.300 -1.191 0.000 1.146 92 P CA 1.220 63.842 63.100 -0.797 0.000 0.820 92 P CB 0.689 32.044 31.700 -0.574 0.000 0.778 93 L N -0.748 119.686 121.223 -1.316 0.000 2.046 93 L HA -0.114 4.226 4.340 0.000 0.000 0.208 93 L C 2.488 179.117 176.870 -0.400 0.000 1.077 93 L CA 1.513 55.835 54.840 -0.862 0.000 0.747 93 L CB -0.677 41.292 42.059 -0.150 0.000 0.896 93 L HN -0.041 nan 8.230 nan 0.000 0.432 94 L N -0.478 120.537 121.223 -0.346 0.000 2.109 94 L HA -0.118 4.222 4.340 0.000 0.000 0.207 94 L C 2.827 179.607 176.870 -0.150 0.000 1.086 94 L CA 0.949 55.685 54.840 -0.174 0.000 0.760 94 L CB -0.740 41.247 42.059 -0.120 0.000 0.910 94 L HN 0.269 nan 8.230 nan 0.000 0.437 95 A N -0.441 122.248 122.820 -0.218 0.000 1.930 95 A HA -0.150 4.170 4.320 0.000 0.000 0.217 95 A C 2.228 179.751 177.584 -0.102 0.000 1.175 95 A CA 1.249 53.197 52.037 -0.147 0.000 0.627 95 A CB -0.211 18.691 19.000 -0.165 0.000 0.815 95 A HN 0.285 nan 8.150 nan 0.000 0.443 96 E N -0.307 119.814 120.200 -0.132 0.000 2.122 96 E HA 0.030 4.380 4.350 0.000 0.000 0.190 96 E C 2.292 178.922 176.600 0.050 0.000 0.977 96 E CA 1.035 57.434 56.400 -0.001 0.000 0.820 96 E CB -0.392 29.372 29.700 0.106 0.000 0.770 96 E HN 0.533 nan 8.360 nan 0.000 0.462 97 A N 1.304 124.132 122.820 0.014 0.000 1.968 97 A HA 0.006 4.326 4.320 0.000 0.000 0.217 97 A C 2.351 179.911 177.584 -0.040 0.000 1.169 97 A CA 1.523 53.583 52.037 0.038 0.000 0.638 97 A CB -0.362 18.566 19.000 -0.119 0.000 0.812 97 A HN 0.226 nan 8.150 nan 0.000 0.446 98 A N 0.155 122.930 122.820 -0.074 0.000 2.019 98 A HA -0.152 4.168 4.320 0.000 0.000 0.219 98 A C 1.991 179.549 177.584 -0.042 0.000 1.164 98 A CA 1.671 53.663 52.037 -0.076 0.000 0.644 98 A CB -0.411 18.577 19.000 -0.019 0.000 0.805 98 A HN 0.552 nan 8.150 nan 0.000 0.449 99 K N -0.385 120.007 120.400 -0.013 0.000 2.360 99 K HA 0.017 4.337 4.320 0.000 0.000 0.201 99 K C 0.971 177.570 176.600 -0.003 0.000 1.046 99 K CA 0.862 57.147 56.287 -0.004 0.000 0.945 99 K CB -0.251 32.260 32.500 0.017 0.000 0.750 99 K HN 0.509 nan 8.250 nan 0.000 0.464 100 L N 0.975 122.206 121.223 0.014 0.000 2.611 100 L HA 0.193 4.533 4.340 0.000 0.000 0.229 100 L C 0.434 177.288 176.870 -0.026 0.000 1.137 100 L CA -0.102 54.751 54.840 0.022 0.000 0.901 100 L CB 0.024 42.146 42.059 0.105 0.000 1.098 100 L HN 0.054 nan 8.230 nan 0.000 0.456 101 I N 0.636 121.165 120.570 -0.067 0.000 2.312 101 I HA 0.394 4.564 4.170 0.000 0.000 0.290 101 I C 1.144 177.175 176.117 -0.144 0.000 1.008 101 I CA -0.295 60.933 61.300 -0.120 0.000 1.226 101 I CB 1.132 39.056 38.000 -0.126 0.000 1.371 101 I HN 0.222 nan 8.210 nan 0.000 0.468 102 A N 6.068 128.751 122.820 -0.229 0.000 5.481 102 A HA -0.312 4.008 4.320 0.000 0.000 0.318 102 A C -0.102 177.396 177.584 -0.144 0.000 1.837 102 A CA 1.757 53.652 52.037 -0.237 0.000 0.717 102 A CB -1.257 17.618 19.000 -0.209 0.000 1.349 102 A HN 0.925 nan 8.150 nan 0.000 0.388 103 D N -2.180 118.154 120.400 -0.110 0.000 2.566 103 D HA 0.647 5.287 4.640 0.000 0.000 0.254 103 D C -2.184 174.078 176.300 -0.063 0.000 1.090 103 D CA -0.933 53.023 54.000 -0.073 0.000 1.034 103 D CB 0.378 41.144 40.800 -0.056 0.000 1.434 103 D HN 0.138 nan 8.370 nan 0.000 0.509 104 P HA -0.192 nan 4.420 nan 0.000 0.215 104 P C 1.166 178.436 177.300 -0.051 0.000 1.157 104 P CA 1.790 64.865 63.100 -0.042 0.000 0.874 104 P CB 0.137 31.820 31.700 -0.028 0.000 0.790 105 Q N -0.779 118.997 119.800 -0.041 0.000 2.030 105 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 105 Q C 2.168 178.107 176.000 -0.100 0.000 0.986 105 Q CA 1.519 57.298 55.803 -0.041 0.000 0.843 105 Q CB -1.425 27.312 28.738 -0.001 0.000 0.904 105 Q HN 0.057 nan 8.270 nan 0.000 0.420 106 V N 0.768 120.618 119.914 -0.106 0.000 2.392 106 V HA -0.267 3.853 4.120 0.000 0.000 0.249 106 V C 2.050 177.995 176.094 -0.249 0.000 1.059 106 V CA 1.846 64.012 62.300 -0.224 0.000 1.051 106 V CB -0.490 31.281 31.823 -0.086 0.000 0.658 106 V HN 0.315 nan 8.190 nan 0.000 0.455 107 R N 0.126 120.541 120.500 -0.142 0.000 2.237 107 R HA -0.082 4.258 4.340 0.000 0.000 0.219 107 R C 1.678 177.916 176.300 -0.104 0.000 1.080 107 R CA 1.260 57.296 56.100 -0.107 0.000 0.995 107 R CB -0.400 29.858 30.300 -0.070 0.000 0.875 107 R HN 0.652 nan 8.270 nan 0.000 0.462 108 N N -0.199 118.430 118.700 -0.118 0.000 2.398 108 N HA 0.017 4.757 4.740 0.000 0.000 0.188 108 N C 1.328 176.770 175.510 -0.114 0.000 1.122 108 N CA 0.096 53.092 53.050 -0.090 0.000 0.866 108 N CB 0.382 38.830 38.487 -0.065 0.000 0.970 108 N HN 0.061 nan 8.380 nan 0.000 0.462 109 R N -0.313 120.063 120.500 -0.207 0.000 2.437 109 R HA 0.147 4.487 4.340 0.000 0.000 0.184 109 R C 0.856 177.055 176.300 -0.168 0.000 0.850 109 R CA 0.068 56.037 56.100 -0.219 0.000 1.073 109 R CB -0.357 29.694 30.300 -0.415 0.000 1.336 109 R HN -0.016 nan 8.270 nan 0.000 0.640 110 G N 2.170 110.836 108.800 -0.223 0.000 2.380 110 G HA2 0.176 4.136 3.960 0.000 0.000 0.242 110 G HA3 0.176 4.136 3.960 0.000 0.000 0.242 110 G C 0.106 174.988 174.900 -0.031 0.000 1.298 110 G CA 0.161 45.216 45.100 -0.076 0.000 0.878 110 G HN 0.223 nan 8.290 nan 0.000 0.542 111 T N 0.374 114.927 114.554 -0.001 0.000 2.945 111 T HA 0.379 4.729 4.350 0.000 0.000 0.286 111 T C 1.532 176.224 174.700 -0.012 0.000 1.025 111 T CA -0.807 61.285 62.100 -0.012 0.000 1.039 111 T CB 1.714 70.571 68.868 -0.019 0.000 1.068 111 T HN 0.400 nan 8.240 nan 0.000 0.497 112 I N 1.209 121.728 120.570 -0.085 0.000 2.361 112 I HA 0.051 4.221 4.170 0.000 0.000 0.251 112 I C 2.195 178.192 176.117 -0.200 0.000 1.133 112 I CA 1.762 62.912 61.300 -0.249 0.000 1.413 112 I CB -0.658 37.082 38.000 -0.433 0.000 1.073 112 I HN 0.901 nan 8.210 nan 0.000 0.424 113 G N -0.135 108.582 108.800 -0.138 0.000 2.403 113 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 113 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 113 G C 1.578 176.446 174.900 -0.053 0.000 1.154 113 G CA 0.561 45.580 45.100 -0.136 0.000 0.784 113 G HN 0.520 nan 8.290 nan 0.000 0.538 114 G N 0.381 109.180 108.800 -0.002 0.000 2.421 114 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 114 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 114 G C 1.375 176.348 174.900 0.122 0.000 1.143 114 G CA 1.159 46.291 45.100 0.053 0.000 0.784 114 G HN 0.477 nan 8.290 nan 0.000 0.541 115 D N -0.075 120.402 120.400 0.127 0.000 2.178 115 D HA -0.024 4.616 4.640 0.000 0.000 0.202 115 D C 2.383 178.828 176.300 0.241 0.000 0.974 115 D CA 0.608 54.739 54.000 0.218 0.000 0.841 115 D CB -0.050 40.920 40.800 0.283 0.000 0.953 115 D HN 0.383 nan 8.370 nan 0.000 0.478 116 I N 0.060 120.727 120.570 0.161 0.000 2.339 116 I HA -0.055 4.115 4.170 0.000 0.000 0.245 116 I C 2.412 178.727 176.117 0.331 0.000 1.096 116 I CA 0.747 62.177 61.300 0.217 0.000 1.408 116 I CB -0.223 37.719 38.000 -0.096 0.000 1.092 116 I HN 0.015 nan 8.210 nan 0.000 0.423 117 A N 0.052 122.998 122.820 0.211 0.000 1.972 117 A HA -0.296 4.024 4.320 0.000 0.000 0.219 117 A C 2.157 179.907 177.584 0.276 0.000 1.169 117 A CA 1.807 53.994 52.037 0.249 0.000 0.635 117 A CB -0.947 18.144 19.000 0.152 0.000 0.810 117 A HN 0.497 nan 8.150 nan 0.000 0.446 118 H N -0.103 119.069 119.070 0.171 0.000 2.422 118 H HA 0.022 4.578 4.556 0.000 0.000 0.298 118 H C 1.591 177.075 175.328 0.261 0.000 1.098 118 H CA 1.177 57.328 56.048 0.172 0.000 1.315 118 H CB -0.634 29.224 29.762 0.160 0.000 1.382 118 H HN 0.604 nan 8.280 nan 0.000 0.523 119 G N 0.773 109.709 108.800 0.227 0.000 2.225 119 G HA2 -0.310 3.650 3.960 0.000 0.000 0.267 119 G HA3 -0.310 3.650 3.960 0.000 0.000 0.267 119 G C -0.155 174.751 174.900 0.010 0.000 1.024 119 G CA 0.603 45.814 45.100 0.185 0.000 0.784 119 G HN 0.688 nan 8.290 nan 0.000 0.507 120 D N -0.174 120.194 120.400 -0.053 0.000 2.312 120 D HA 0.414 5.054 4.640 0.000 0.000 0.252 120 D C -0.424 175.807 176.300 -0.114 0.000 1.150 120 D CA -2.297 51.614 54.000 -0.149 0.000 0.870 120 D CB 1.179 41.964 40.800 -0.025 0.000 1.153 120 D HN 0.082 nan 8.370 nan 0.000 0.457 121 P HA -0.023 nan 4.420 nan 0.000 0.219 121 P C 1.201 178.465 177.300 -0.059 0.000 1.146 121 P CA 0.968 63.988 63.100 -0.132 0.000 0.808 121 P CB 0.233 31.842 31.700 -0.152 0.000 0.779 122 G N -1.248 107.513 108.800 -0.067 0.000 2.471 122 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 122 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 122 G C 0.630 175.717 174.900 0.312 0.000 1.125 122 G CA 0.040 45.166 45.100 0.043 0.000 0.775 122 G HN 0.348 nan 8.290 nan 0.000 0.548 123 N N 0.581 119.427 118.700 0.244 0.000 2.508 123 N HA 0.090 4.830 4.740 0.000 0.000 0.264 123 N C 0.190 175.783 175.510 0.140 0.000 1.216 123 N CA -0.334 52.882 53.050 0.277 0.000 0.943 123 N CB 0.896 39.534 38.487 0.251 0.000 1.113 123 N HN 0.012 nan 8.380 nan 0.000 0.447 124 D N 0.435 120.881 120.400 0.077 0.000 2.183 124 D HA -0.092 4.548 4.640 0.000 0.000 0.205 124 D C 1.260 177.456 176.300 -0.174 0.000 0.962 124 D CA 1.052 55.026 54.000 -0.043 0.000 0.849 124 D CB 0.015 40.746 40.800 -0.115 0.000 0.978 124 D HN 0.557 nan 8.370 nan 0.000 0.488 125 H N 0.719 119.764 119.070 -0.042 0.000 2.387 125 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 125 H C -0.599 174.729 175.328 -0.000 0.000 1.099 125 H CA 1.043 57.070 56.048 -0.035 0.000 1.315 125 H CB -1.292 28.474 29.762 0.007 0.000 1.380 125 H HN 0.198 nan 8.280 nan 0.000 0.513 126 P HA -0.140 nan 4.420 nan 0.000 0.214 126 P C 1.557 178.792 177.300 -0.107 0.000 1.163 126 P CA 2.122 65.073 63.100 -0.249 0.000 0.889 126 P CB -0.119 31.081 31.700 -0.833 0.000 0.790 127 A N -1.080 121.689 122.820 -0.085 0.000 1.930 127 A HA -0.141 4.179 4.320 0.000 0.000 0.217 127 A C 2.214 179.835 177.584 0.061 0.000 1.175 127 A CA 1.318 53.366 52.037 0.018 0.000 0.627 127 A CB -1.632 17.412 19.000 0.075 0.000 0.815 127 A HN 0.098 nan 8.150 nan 0.000 0.443 128 L N 0.450 121.671 121.223 -0.003 0.000 2.046 128 L HA -0.193 4.147 4.340 0.000 0.000 0.208 128 L C 3.011 179.957 176.870 0.125 0.000 1.077 128 L CA 1.647 56.488 54.840 0.001 0.000 0.747 128 L CB -0.455 41.551 42.059 -0.088 0.000 0.896 128 L HN 0.609 nan 8.230 nan 0.000 0.432 129 S N -0.378 115.445 115.700 0.206 0.000 2.423 129 S HA -0.110 4.360 4.470 0.000 0.000 0.231 129 S C 1.855 176.561 174.600 0.176 0.000 1.014 129 S CA 0.777 59.129 58.200 0.254 0.000 0.965 129 S CB -0.524 62.978 63.200 0.503 0.000 0.785 129 S HN 0.364 nan 8.310 nan 0.000 0.495 130 I N 1.967 122.654 120.570 0.194 0.000 2.193 130 I HA -0.032 4.138 4.170 0.000 0.000 0.240 130 I C 3.079 179.261 176.117 0.108 0.000 1.084 130 I CA 1.028 62.415 61.300 0.146 0.000 1.365 130 I CB -0.654 37.450 38.000 0.173 0.000 1.064 130 I HN 0.406 nan 8.210 nan 0.000 0.410 131 A N -0.104 122.790 122.820 0.124 0.000 1.972 131 A HA -0.159 4.161 4.320 0.000 0.000 0.219 131 A C 2.350 180.025 177.584 0.152 0.000 1.169 131 A CA 1.550 53.664 52.037 0.129 0.000 0.635 131 A CB -0.798 18.293 19.000 0.151 0.000 0.810 131 A HN 0.292 nan 8.150 nan 0.000 0.446 132 V N -0.225 119.790 119.914 0.168 0.000 3.541 132 V HA -0.006 4.114 4.120 0.000 0.000 0.267 132 V C 0.287 176.472 176.094 0.151 0.000 1.213 132 V CA 1.056 63.486 62.300 0.216 0.000 1.149 132 V CB -1.113 30.838 31.823 0.213 0.000 0.822 132 V HN 0.734 nan 8.190 nan 0.000 0.462 133 E N -0.417 119.832 120.200 0.081 0.000 2.416 133 E HA -0.211 4.139 4.350 0.000 0.000 0.249 133 E C 0.394 176.945 176.600 -0.082 0.000 1.124 133 E CA 0.226 56.629 56.400 0.004 0.000 0.732 133 E CB -1.562 28.184 29.700 0.076 0.000 1.286 133 E HN 0.691 nan 8.360 nan 0.000 0.394 134 A N 0.432 123.169 122.820 -0.139 0.000 2.346 134 A HA 0.493 4.813 4.320 0.000 0.000 0.252 134 A C -0.222 176.987 177.584 -0.625 0.000 1.089 134 A CA 0.145 52.055 52.037 -0.212 0.000 0.797 134 A CB 0.375 19.322 19.000 -0.088 0.000 1.047 134 A HN 0.372 nan 8.150 nan 0.000 0.494 135 H N -1.018 117.796 119.070 -0.427 0.000 2.667 135 H HA 0.539 5.095 4.556 0.000 0.000 0.353 135 H C -1.528 173.555 175.328 -0.408 0.000 1.072 135 H CA -0.185 55.563 56.048 -0.500 0.000 1.214 135 H CB 1.282 30.906 29.762 -0.230 0.000 1.600 135 H HN 0.464 nan 8.280 nan 0.000 0.527 136 F N 1.969 121.841 119.950 -0.131 0.000 2.420 136 F HA 0.374 4.901 4.527 -0.000 0.000 0.342 136 F C -0.043 175.693 175.800 -0.107 0.000 1.113 136 F CA -1.100 56.778 58.000 -0.203 0.000 1.059 136 F CB 0.888 39.591 39.000 -0.495 0.000 1.128 136 F HN 0.172 nan 8.300 nan 0.000 0.475 137 V N 5.306 125.289 119.914 0.115 0.000 2.383 137 V HA 0.375 4.495 4.120 0.000 0.000 0.275 137 V C 0.045 176.174 176.094 0.060 0.000 1.036 137 V CA -0.599 61.740 62.300 0.065 0.000 0.889 137 V CB 0.892 32.738 31.823 0.038 0.000 0.985 137 V HN 0.525 nan 8.190 nan 0.000 0.459 138 L N 4.383 125.646 121.223 0.066 0.000 2.334 138 L HA 0.697 5.037 4.340 0.000 0.000 0.276 138 L C -0.152 176.745 176.870 0.045 0.000 1.014 138 L CA -0.501 54.379 54.840 0.067 0.000 0.815 138 L CB 1.998 44.120 42.059 0.106 0.000 1.268 138 L HN 0.606 nan 8.230 nan 0.000 0.428 139 E N 1.153 121.373 120.200 0.034 0.000 2.191 139 E HA 0.637 4.987 4.350 0.000 0.000 0.263 139 E C -0.760 175.851 176.600 0.018 0.000 0.881 139 E CA -0.424 55.989 56.400 0.022 0.000 0.757 139 E CB 2.035 31.743 29.700 0.012 0.000 1.147 139 E HN 0.775 nan 8.360 nan 0.000 0.414 140 G N 2.795 111.604 108.800 0.015 0.000 3.140 140 G HA2 0.361 4.321 3.960 0.000 0.000 0.271 140 G HA3 0.361 4.321 3.960 0.000 0.000 0.271 140 G C -1.962 172.939 174.900 0.003 0.000 1.370 140 G CA -1.054 44.052 45.100 0.010 0.000 1.014 140 G HN 0.456 nan 8.290 nan 0.000 0.541 141 P HA -0.068 nan 4.420 nan 0.000 0.225 141 P C 0.463 177.761 177.300 -0.002 0.000 1.148 141 P CA 0.947 64.044 63.100 -0.005 0.000 0.779 141 P CB 0.171 31.866 31.700 -0.008 0.000 0.780 142 N N -0.652 118.049 118.700 0.001 0.000 2.214 142 N HA 0.307 5.047 4.740 0.000 0.000 0.214 142 N C 0.775 176.287 175.510 0.004 0.000 1.132 142 N CA 0.200 53.251 53.050 0.002 0.000 0.856 142 N CB 0.672 39.161 38.487 0.004 0.000 1.020 142 N HN 0.128 nan 8.380 nan 0.000 0.509 143 G N 0.748 109.550 108.800 0.004 0.000 2.447 143 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 143 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 143 G C -1.010 173.896 174.900 0.010 0.000 1.261 143 G CA -0.917 44.186 45.100 0.005 0.000 1.000 143 G HN 0.125 nan 8.290 nan 0.000 0.515 144 R N 0.054 120.560 120.500 0.010 0.000 2.691 144 R HA 0.827 5.167 4.340 0.000 0.000 0.259 144 R C 0.505 176.816 176.300 0.019 0.000 1.048 144 R CA -0.419 55.691 56.100 0.016 0.000 1.086 144 R CB 1.411 31.718 30.300 0.012 0.000 1.166 144 R HN 0.959 nan 8.270 nan 0.000 0.526 145 R N -0.860 119.656 120.500 0.027 0.000 2.604 145 R HA 0.305 4.645 4.340 0.000 0.000 0.261 145 R C -1.769 174.556 176.300 0.041 0.000 1.080 145 R CA -0.776 55.343 56.100 0.031 0.000 0.917 145 R CB 1.554 31.878 30.300 0.040 0.000 1.252 145 R HN 0.441 nan 8.270 nan 0.000 0.456 146 T N 2.620 117.192 114.554 0.031 0.000 2.770 146 T HA 0.453 4.803 4.350 0.000 0.000 0.283 146 T C -0.109 174.630 174.700 0.065 0.000 0.988 146 T CA -0.607 61.516 62.100 0.037 0.000 0.957 146 T CB 1.293 70.157 68.868 -0.006 0.000 0.930 146 T HN 0.514 nan 8.240 nan 0.000 0.443 147 V N 2.073 122.027 119.914 0.067 0.000 2.715 147 V HA 0.865 4.985 4.120 0.000 0.000 0.310 147 V C -2.787 173.245 176.094 -0.103 0.000 1.054 147 V CA -3.048 59.285 62.300 0.055 0.000 0.928 147 V CB 1.905 33.808 31.823 0.132 0.000 1.007 147 V HN 0.550 nan 8.190 nan 0.000 0.437 148 P HA 0.353 nan 4.420 nan 0.000 0.281 148 P C 0.530 177.495 177.300 -0.558 0.000 1.249 148 P CA -0.062 62.695 63.100 -0.570 0.000 0.810 148 P CB 2.004 33.474 31.700 -0.384 0.000 1.008 149 A N 1.844 124.199 122.820 -0.775 0.000 1.908 149 A HA -0.150 4.170 4.320 0.000 0.000 0.218 149 A C 1.120 178.684 177.584 -0.033 0.000 1.181 149 A CA 1.453 53.215 52.037 -0.460 0.000 0.627 149 A CB -1.303 17.542 19.000 -0.259 0.000 0.818 149 A HN 0.572 nan 8.150 nan 0.000 0.445 150 D N -0.663 119.703 120.400 -0.057 0.000 2.346 150 D HA 0.376 5.016 4.640 0.000 0.000 0.267 150 D C 1.009 177.334 176.300 0.042 0.000 1.320 150 D CA 1.356 55.386 54.000 0.050 0.000 0.951 150 D CB -0.230 40.577 40.800 0.012 0.000 1.079 150 D HN 0.601 nan 8.370 nan 0.000 0.509 151 G N 3.366 112.226 108.800 0.100 0.000 2.184 151 G HA2 -0.314 3.646 3.960 0.000 0.000 0.206 151 G HA3 -0.314 3.646 3.960 0.000 0.000 0.206 151 G C 0.734 175.650 174.900 0.027 0.000 0.995 151 G CA 0.085 45.223 45.100 0.064 0.000 0.651 151 G HN 0.500 nan 8.290 nan 0.000 0.511 152 F N 1.237 121.042 119.950 -0.242 0.000 2.367 152 F HA 0.469 4.997 4.527 0.000 0.000 0.298 152 F C 0.747 176.243 175.800 -0.508 0.000 1.094 152 F CA -0.102 57.643 58.000 -0.426 0.000 1.409 152 F CB 0.064 38.724 39.000 -0.567 0.000 1.064 152 F HN 0.028 nan 8.300 nan 0.000 0.528 153 F N 1.388 121.394 119.950 0.094 0.000 2.391 153 F HA 0.299 4.826 4.527 -0.000 0.000 0.359 153 F C 0.696 176.473 175.800 -0.039 0.000 1.122 153 F CA -0.583 57.413 58.000 -0.006 0.000 1.120 153 F CB 0.572 39.628 39.000 0.094 0.000 1.142 153 F HN -0.208 nan 8.300 nan 0.000 0.483 154 L N 1.922 123.163 121.223 0.031 0.000 2.388 154 L HA 0.498 4.838 4.340 0.000 0.000 0.209 154 L C 1.179 178.059 176.870 0.016 0.000 1.061 154 L CA 0.244 55.086 54.840 0.004 0.000 0.834 154 L CB -0.126 41.901 42.059 -0.054 0.000 1.029 154 L HN 0.762 nan 8.230 nan 0.000 0.473 155 G N -0.897 107.911 108.800 0.015 0.000 2.606 155 G HA2 0.286 4.246 3.960 0.000 0.000 0.300 155 G HA3 0.286 4.246 3.960 0.000 0.000 0.300 155 G C -1.187 173.683 174.900 -0.051 0.000 1.360 155 G CA -0.461 44.630 45.100 -0.014 0.000 0.783 155 G HN -0.252 nan 8.290 nan 0.000 0.484 156 T N 1.403 115.880 114.554 -0.128 0.000 2.761 156 T HA 0.294 4.644 4.350 0.000 0.000 0.287 156 T C -0.174 174.370 174.700 -0.260 0.000 0.931 156 T CA 1.061 62.967 62.100 -0.324 0.000 1.164 156 T CB -0.465 68.138 68.868 -0.441 0.000 0.876 156 T HN 0.743 nan 8.240 nan 0.000 0.534 157 Y N -0.403 119.845 120.300 -0.086 0.000 4.729 157 Y HA -0.215 4.335 4.550 -0.000 0.000 0.239 157 Y C 0.372 176.249 175.900 -0.039 0.000 1.043 157 Y CA -0.142 57.893 58.100 -0.108 0.000 2.045 157 Y CB -2.762 35.646 38.460 -0.086 0.000 1.599 157 Y HN 0.618 nan 8.280 nan 0.000 0.655 158 M N 0.430 120.079 119.600 0.081 0.000 2.243 158 M HA 0.612 5.092 4.480 0.000 0.000 0.324 158 M C 0.333 176.601 176.300 -0.054 0.000 1.031 158 M CA -0.068 55.244 55.300 0.019 0.000 0.949 158 M CB 2.350 34.952 32.600 0.004 0.000 1.615 158 M HN 0.226 nan 8.290 nan 0.000 0.430 159 T N -1.023 113.424 114.554 -0.180 0.000 2.864 159 T HA 0.472 4.822 4.350 0.000 0.000 0.289 159 T C 0.341 174.701 174.700 -0.567 0.000 1.082 159 T CA -0.934 60.844 62.100 -0.537 0.000 1.009 159 T CB 1.117 69.467 68.868 -0.864 0.000 1.234 159 T HN 0.445 nan 8.240 nan 0.000 0.526 160 L N -0.032 120.641 121.223 -0.917 0.000 2.265 160 L HA 0.271 4.611 4.340 0.000 0.000 0.215 160 L C 0.944 177.700 176.870 -0.190 0.000 1.117 160 L CA 0.887 55.472 54.840 -0.426 0.000 0.782 160 L CB -1.220 40.688 42.059 -0.252 0.000 0.914 160 L HN 0.681 nan 8.230 nan 0.000 0.441 161 L N 0.768 121.864 121.223 -0.213 0.000 2.540 161 L HA -0.005 4.335 4.340 0.000 0.000 0.276 161 L C 0.621 177.492 176.870 0.001 0.000 1.212 161 L CA 0.528 55.392 54.840 0.039 0.000 0.893 161 L CB -0.046 42.087 42.059 0.124 0.000 1.138 161 L HN 0.146 nan 8.230 nan 0.000 0.491 162 E N 3.515 123.732 120.200 0.029 0.000 2.318 162 E HA 0.038 4.388 4.350 0.000 0.000 0.265 162 E C 0.507 177.116 176.600 0.015 0.000 1.069 162 E CA -0.296 56.111 56.400 0.013 0.000 0.893 162 E CB 0.986 30.695 29.700 0.015 0.000 1.076 162 E HN 0.624 nan 8.360 nan 0.000 0.414 163 E N 0.899 121.102 120.200 0.006 0.000 2.267 163 E HA -0.212 4.138 4.350 0.000 0.000 0.197 163 E C 0.656 177.256 176.600 0.001 0.000 0.998 163 E CA 1.185 57.588 56.400 0.004 0.000 0.830 163 E CB 0.155 29.854 29.700 -0.001 0.000 0.751 163 E HN 0.333 nan 8.360 nan 0.000 0.491 164 N N -0.182 118.519 118.700 0.001 0.000 2.273 164 N HA 0.069 4.809 4.740 0.000 0.000 0.231 164 N C -0.576 174.936 175.510 0.003 0.000 1.134 164 N CA -0.045 53.002 53.050 -0.005 0.000 0.856 164 N CB 0.395 38.876 38.487 -0.010 0.000 1.068 164 N HN 0.019 nan 8.380 nan 0.000 0.510 165 E N -0.469 119.741 120.200 0.016 0.000 2.249 165 E HA 0.612 4.962 4.350 0.000 0.000 0.263 165 E C -1.014 175.602 176.600 0.028 0.000 0.950 165 E CA -1.172 55.244 56.400 0.027 0.000 0.827 165 E CB 2.531 32.260 29.700 0.048 0.000 1.220 165 E HN -0.145 nan 8.360 nan 0.000 0.411 166 V N 1.951 121.882 119.914 0.028 0.000 2.577 166 V HA 0.227 4.347 4.120 0.000 0.000 0.303 166 V C -0.424 175.686 176.094 0.026 0.000 1.042 166 V CA -0.708 61.606 62.300 0.022 0.000 0.872 166 V CB 1.731 33.559 31.823 0.008 0.000 0.998 166 V HN 0.699 nan 8.190 nan 0.000 0.423 167 M N 4.557 124.170 119.600 0.021 0.000 2.194 167 M HA 0.252 4.732 4.480 0.000 0.000 0.347 167 M C 0.331 176.626 176.300 -0.009 0.000 1.439 167 M CA 0.188 55.489 55.300 0.002 0.000 1.131 167 M CB 1.166 33.736 32.600 -0.051 0.000 1.733 167 M HN 0.585 nan 8.290 nan 0.000 0.467 168 V N 4.514 124.430 119.914 0.002 0.000 2.300 168 V HA -0.035 4.085 4.120 0.000 0.000 0.241 168 V C 0.794 176.884 176.094 -0.007 0.000 1.034 168 V CA 1.593 63.893 62.300 -0.001 0.000 1.021 168 V CB -0.453 31.374 31.823 0.005 0.000 0.662 168 V HN 0.952 nan 8.190 nan 0.000 0.458 169 E N -0.843 119.360 120.200 0.004 0.000 2.454 169 E HA 0.570 4.920 4.350 0.000 0.000 0.279 169 E C -1.555 175.072 176.600 0.046 0.000 1.029 169 E CA -0.876 55.528 56.400 0.006 0.000 0.831 169 E CB 2.221 31.924 29.700 0.004 0.000 1.405 169 E HN 0.167 nan 8.360 nan 0.000 0.463 170 I N 1.246 121.846 120.570 0.050 0.000 2.410 170 I HA 0.400 4.570 4.170 0.000 0.000 0.286 170 I C -0.436 175.723 176.117 0.070 0.000 1.009 170 I CA -0.811 60.565 61.300 0.126 0.000 1.111 170 I CB 1.510 39.581 38.000 0.118 0.000 1.262 170 I HN 0.280 nan 8.210 nan 0.000 0.443 171 R N 5.433 125.974 120.500 0.070 0.000 2.346 171 R HA 0.746 5.086 4.340 0.000 0.000 0.311 171 R C -0.883 175.449 176.300 0.053 0.000 0.983 171 R CA -0.788 55.336 56.100 0.041 0.000 0.880 171 R CB 2.542 32.856 30.300 0.024 0.000 1.100 171 R HN 0.450 nan 8.270 nan 0.000 0.453 172 V N 2.822 122.759 119.914 0.039 0.000 2.851 172 V HA 0.478 4.598 4.120 0.000 0.000 0.307 172 V C -2.640 173.484 176.094 0.051 0.000 1.129 172 V CA -2.454 59.879 62.300 0.055 0.000 0.932 172 V CB 2.610 34.459 31.823 0.044 0.000 1.024 172 V HN 0.649 nan 8.190 nan 0.000 0.426 173 P HA 0.283 nan 4.420 nan 0.000 0.271 173 P C -0.028 177.339 177.300 0.111 0.000 1.220 173 P CA 0.274 63.418 63.100 0.074 0.000 0.768 173 P CB 1.203 32.947 31.700 0.073 0.000 0.848 174 A N 4.515 127.379 122.820 0.072 0.000 2.466 174 A HA 0.214 4.534 4.320 0.000 0.000 0.238 174 A C 0.134 177.863 177.584 0.243 0.000 1.074 174 A CA -0.071 52.014 52.037 0.080 0.000 0.774 174 A CB -0.498 18.518 19.000 0.028 0.000 1.015 174 A HN 0.383 nan 8.150 nan 0.000 0.498 175 F N 0.734 120.673 119.950 -0.019 0.000 2.484 175 F HA 0.400 4.927 4.527 -0.000 0.000 0.360 175 F C 1.162 176.960 175.800 -0.002 0.000 1.101 175 F CA -0.372 57.627 58.000 -0.001 0.000 1.251 175 F CB 0.212 39.223 39.000 0.019 0.000 1.132 175 F HN 0.697 nan 8.300 nan 0.000 0.570 176 A N 3.607 126.501 122.820 0.123 0.000 2.386 176 A HA 0.178 4.498 4.320 0.000 0.000 0.248 176 A C 0.276 177.901 177.584 0.068 0.000 1.082 176 A CA -0.552 51.515 52.037 0.051 0.000 0.789 176 A CB -0.001 18.988 19.000 -0.018 0.000 1.025 176 A HN 0.774 nan 8.150 nan 0.000 0.490 177 Q N 0.258 120.086 119.800 0.046 0.000 2.263 177 Q HA 0.342 4.682 4.340 0.000 0.000 0.289 177 Q C 1.069 177.082 176.000 0.022 0.000 1.061 177 Q CA 1.391 57.220 55.803 0.043 0.000 0.927 177 Q CB 0.014 28.766 28.738 0.022 0.000 1.154 177 Q HN 1.847 nan 8.270 nan 0.000 0.378 178 G N 2.823 111.642 108.800 0.031 0.000 2.132 178 G HA2 -0.223 3.737 3.960 0.000 0.000 0.234 178 G HA3 -0.223 3.737 3.960 0.000 0.000 0.234 178 G C -0.053 174.832 174.900 -0.025 0.000 0.989 178 G CA 0.115 45.207 45.100 -0.013 0.000 0.676 178 G HN 0.645 nan 8.290 nan 0.000 0.522 179 T N 1.018 115.591 114.554 0.033 0.000 2.851 179 T HA 0.534 4.884 4.350 0.000 0.000 0.298 179 T C 0.922 175.652 174.700 0.049 0.000 0.977 179 T CA 0.531 62.619 62.100 -0.021 0.000 1.126 179 T CB 1.672 70.444 68.868 -0.159 0.000 0.916 179 T HN 1.035 nan 8.240 nan 0.000 0.529 180 G N 3.199 111.971 108.800 -0.047 0.000 2.367 180 G HA2 0.640 4.600 3.960 0.000 0.000 0.314 180 G HA3 0.640 4.600 3.960 0.000 0.000 0.314 180 G C -0.816 174.102 174.900 0.030 0.000 1.130 180 G CA -0.894 44.144 45.100 -0.103 0.000 0.864 180 G HN 0.789 nan 8.290 nan 0.000 0.486 181 W N -0.383 120.937 121.300 0.034 0.000 3.074 181 W HA 0.770 5.430 4.660 -0.000 0.000 0.332 181 W C -0.821 175.772 176.519 0.124 0.000 1.253 181 W CA -1.294 56.111 57.345 0.099 0.000 1.180 181 W CB 1.324 30.934 29.460 0.250 0.000 1.445 181 W HN 1.282 nan 8.180 nan 0.000 0.573 182 A N 1.335 124.445 122.820 0.483 0.000 2.586 182 A HA 0.591 4.911 4.320 0.000 0.000 0.296 182 A C -2.967 174.885 177.584 0.446 0.000 1.040 182 A CA -0.620 51.633 52.037 0.360 0.000 0.701 182 A CB 1.659 20.716 19.000 0.094 0.000 1.277 182 A HN 0.891 nan 8.150 nan 0.000 0.413 183 Y N 1.445 121.887 120.300 0.237 0.000 2.322 183 Y HA 0.576 5.126 4.550 -0.000 0.000 0.324 183 Y C -0.822 175.140 175.900 0.103 0.000 1.027 183 Y CA -0.845 57.349 58.100 0.157 0.000 1.179 183 Y CB 1.642 40.190 38.460 0.147 0.000 1.136 183 Y HN 0.631 nan 8.280 nan 0.000 0.449 184 E N 5.559 125.559 120.200 -0.332 0.000 2.113 184 E HA 0.259 4.609 4.350 0.000 0.000 0.273 184 E C -1.112 175.189 176.600 -0.498 0.000 0.924 184 E CA -0.600 55.626 56.400 -0.290 0.000 0.764 184 E CB 1.841 31.456 29.700 -0.140 0.000 1.104 184 E HN 0.566 nan 8.360 nan 0.000 0.406 185 K N 4.093 124.269 120.400 -0.373 0.000 2.483 185 K HA 0.265 4.585 4.320 0.000 0.000 0.256 185 K C -0.964 175.557 176.600 -0.131 0.000 0.961 185 K CA -0.813 55.294 56.287 -0.300 0.000 0.873 185 K CB 0.880 33.228 32.500 -0.253 0.000 1.107 185 K HN 0.252 nan 8.250 nan 0.000 0.432 186 L N 5.543 126.704 121.223 -0.104 0.000 2.290 186 L HA 0.366 4.706 4.340 0.000 0.000 0.284 186 L C -1.052 175.812 176.870 -0.011 0.000 1.078 186 L CA 0.545 55.355 54.840 -0.050 0.000 0.815 186 L CB 0.336 42.355 42.059 -0.065 0.000 1.162 186 L HN 0.669 nan 8.230 nan 0.000 0.435 187 K N 2.901 123.310 120.400 0.014 0.000 2.527 187 K HA 0.517 4.837 4.320 0.000 0.000 0.260 187 K C 0.084 176.713 176.600 0.048 0.000 0.937 187 K CA -0.910 55.400 56.287 0.038 0.000 0.826 187 K CB 1.544 34.057 32.500 0.021 0.000 1.359 187 K HN 0.372 nan 8.250 nan 0.000 0.434 188 R N 0.626 121.165 120.500 0.064 0.000 2.115 188 R HA -0.057 4.283 4.340 0.000 0.000 0.230 188 R C 0.027 176.350 176.300 0.039 0.000 1.111 188 R CA 1.589 57.724 56.100 0.059 0.000 0.976 188 R CB -0.275 30.066 30.300 0.068 0.000 0.870 188 R HN 0.774 nan 8.270 nan 0.000 0.445 189 K N -2.411 118.007 120.400 0.030 0.000 2.658 189 K HA 0.264 4.584 4.320 0.000 0.000 0.293 189 K C -1.225 175.372 176.600 -0.005 0.000 1.026 189 K CA -0.904 55.391 56.287 0.013 0.000 0.871 189 K CB 0.854 33.363 32.500 0.015 0.000 1.524 189 K HN -0.305 nan 8.250 nan 0.000 0.400 190 T N 0.565 115.110 114.554 -0.014 0.000 2.940 190 T HA 0.336 4.686 4.350 0.000 0.000 0.309 190 T C 1.138 175.801 174.700 -0.062 0.000 1.056 190 T CA 1.311 63.392 62.100 -0.033 0.000 1.137 190 T CB 0.431 69.283 68.868 -0.026 0.000 0.976 190 T HN 1.066 nan 8.240 nan 0.000 0.547 191 G N 2.003 110.740 108.800 -0.104 0.000 2.143 191 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 191 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 191 G C -0.200 174.532 174.900 -0.279 0.000 0.991 191 G CA 0.168 45.159 45.100 -0.181 0.000 0.689 191 G HN 0.826 nan 8.290 nan 0.000 0.522 192 D N -0.913 119.371 120.400 -0.194 0.000 2.299 192 D HA 0.544 5.184 4.640 0.000 0.000 0.243 192 D C 0.573 176.807 176.300 -0.110 0.000 0.982 192 D CA -0.853 53.069 54.000 -0.130 0.000 0.924 192 D CB 0.630 41.456 40.800 0.043 0.000 1.238 192 D HN 0.148 nan 8.370 nan 0.000 0.484 193 W N 1.366 122.685 121.300 0.032 0.000 2.202 193 W HA 0.475 5.135 4.660 0.000 0.000 0.332 193 W C 0.524 177.057 176.519 0.024 0.000 1.263 193 W CA -0.985 56.380 57.345 0.033 0.000 1.223 193 W CB 0.556 30.037 29.460 0.035 0.000 1.128 193 W HN 0.386 nan 8.180 nan 0.000 0.573 194 A N 1.695 124.655 122.820 0.234 0.000 2.520 194 A HA 0.149 4.469 4.320 0.000 0.000 0.235 194 A C 1.081 178.721 177.584 0.094 0.000 1.065 194 A CA 0.450 52.557 52.037 0.117 0.000 0.764 194 A CB 0.280 19.323 19.000 0.071 0.000 1.002 194 A HN 0.684 nan 8.150 nan 0.000 0.502 195 T N 0.752 115.334 114.554 0.047 0.000 2.978 195 T HA 0.396 4.746 4.350 0.000 0.000 0.262 195 T C 0.644 175.323 174.700 -0.036 0.000 1.063 195 T CA 1.491 63.606 62.100 0.026 0.000 1.140 195 T CB -0.102 68.785 68.868 0.031 0.000 0.886 195 T HN 1.463 nan 8.240 nan 0.000 0.470 196 A N -0.152 122.635 122.820 -0.055 0.000 2.582 196 A HA 0.672 4.992 4.320 0.000 0.000 0.297 196 A C -0.571 176.958 177.584 -0.093 0.000 1.059 196 A CA -0.326 51.664 52.037 -0.079 0.000 0.705 196 A CB 1.052 19.971 19.000 -0.135 0.000 1.279 196 A HN 0.350 nan 8.150 nan 0.000 0.404 197 G N -0.806 107.945 108.800 -0.082 0.000 2.706 197 G HA2 0.647 4.607 3.960 0.000 0.000 0.297 197 G HA3 0.647 4.607 3.960 0.000 0.000 0.297 197 G C -1.303 173.545 174.900 -0.087 0.000 1.403 197 G CA 0.038 45.033 45.100 -0.175 0.000 0.954 197 G HN 1.969 nan 8.290 nan 0.000 0.500 198 C N 1.487 120.696 119.300 -0.152 0.000 2.481 198 C HA 0.859 5.319 4.460 0.000 0.000 0.324 198 C C 0.269 175.380 174.990 0.202 0.000 1.170 198 C CA -0.027 59.016 59.018 0.042 0.000 1.361 198 C CB 0.099 27.847 27.740 0.014 0.000 1.977 198 C HN 1.270 nan 8.230 nan 0.000 0.459 199 A N 5.215 128.253 122.820 0.364 0.000 2.276 199 A HA 0.806 5.126 4.320 0.000 0.000 0.316 199 A C -0.877 176.857 177.584 0.251 0.000 1.229 199 A CA -0.330 51.964 52.037 0.428 0.000 0.851 199 A CB 0.907 20.090 19.000 0.305 0.000 1.165 199 A HN 1.110 nan 8.150 nan 0.000 0.513 200 V N 2.991 123.058 119.914 0.256 0.000 2.638 200 V HA 0.533 4.653 4.120 0.000 0.000 0.306 200 V C -0.698 175.521 176.094 0.208 0.000 1.052 200 V CA -0.506 61.907 62.300 0.189 0.000 0.885 200 V CB 1.861 33.777 31.823 0.155 0.000 0.999 200 V HN 0.668 nan 8.190 nan 0.000 0.424 201 V N 6.232 126.229 119.914 0.138 0.000 2.525 201 V HA 0.711 4.832 4.120 0.000 0.000 0.299 201 V C -0.310 175.810 176.094 0.044 0.000 1.034 201 V CA -0.355 61.995 62.300 0.082 0.000 0.863 201 V CB 1.624 33.465 31.823 0.030 0.000 0.999 201 V HN 0.993 nan 8.190 nan 0.000 0.423 202 M N 3.725 123.342 119.600 0.029 0.000 2.569 202 M HA 0.793 5.273 4.480 0.000 0.000 0.279 202 M C -1.219 175.100 176.300 0.031 0.000 1.253 202 M CA -0.841 54.492 55.300 0.055 0.000 0.867 202 M CB 2.837 35.478 32.600 0.069 0.000 1.727 202 M HN 0.399 nan 8.290 nan 0.000 0.467 203 R N 1.102 121.650 120.500 0.080 0.000 2.750 203 R HA 0.637 4.977 4.340 0.000 0.000 0.281 203 R C -1.435 174.884 176.300 0.032 0.000 0.972 203 R CA -0.787 55.330 56.100 0.028 0.000 0.912 203 R CB 2.756 33.083 30.300 0.046 0.000 1.187 203 R HN 0.837 nan 8.270 nan 0.000 0.464 204 K N 0.065 120.440 120.400 -0.042 0.000 2.211 204 K HA 0.442 4.762 4.320 0.000 0.000 0.237 204 K C -1.263 175.334 176.600 -0.005 0.000 1.002 204 K CA -0.475 55.788 56.287 -0.040 0.000 0.885 204 K CB 1.801 34.137 32.500 -0.273 0.000 1.136 204 K HN 0.383 nan 8.250 nan 0.000 0.448 205 S N 0.752 116.474 115.700 0.037 0.000 2.387 205 S HA 0.425 4.895 4.470 0.000 0.000 0.211 205 S C 0.051 174.687 174.600 0.061 0.000 1.055 205 S CA 0.243 58.467 58.200 0.039 0.000 1.133 205 S CB 0.149 63.383 63.200 0.056 0.000 1.235 205 S HN 1.068 nan 8.310 nan 0.000 0.425 206 G N 5.117 113.935 108.800 0.030 0.000 2.846 206 G HA2 -0.328 3.632 3.960 0.000 0.000 0.317 206 G HA3 -0.328 3.632 3.960 0.000 0.000 0.317 206 G C 0.291 175.256 174.900 0.108 0.000 1.210 206 G CA 0.845 45.975 45.100 0.051 0.000 0.972 206 G HN 0.745 nan 8.290 nan 0.000 0.567 207 N N 0.097 118.907 118.700 0.183 0.000 2.305 207 N HA 0.450 5.190 4.740 0.000 0.000 0.248 207 N C -0.339 175.387 175.510 0.359 0.000 1.290 207 N CA 0.650 53.903 53.050 0.338 0.000 0.873 207 N CB 1.618 40.247 38.487 0.236 0.000 1.261 207 N HN 0.584 nan 8.380 nan 0.000 0.504 208 T N -0.219 114.512 114.554 0.295 0.000 2.924 208 T HA 0.447 4.797 4.350 0.000 0.000 0.291 208 T C -0.814 174.061 174.700 0.292 0.000 1.045 208 T CA -0.503 61.739 62.100 0.237 0.000 1.015 208 T CB 1.258 70.208 68.868 0.137 0.000 1.103 208 T HN -0.275 nan 8.240 nan 0.000 0.496 209 V N 4.353 124.421 119.914 0.256 0.000 2.368 209 V HA 0.237 4.357 4.120 0.000 0.000 0.266 209 V C 1.439 177.625 176.094 0.152 0.000 1.045 209 V CA 0.114 62.561 62.300 0.245 0.000 0.899 209 V CB 0.728 32.699 31.823 0.246 0.000 1.006 209 V HN 1.077 nan 8.190 nan 0.000 0.470 210 S N 3.097 118.879 115.700 0.137 0.000 2.458 210 S HA 0.064 4.534 4.470 0.000 0.000 0.223 210 S C 0.516 175.208 174.600 0.154 0.000 1.019 210 S CA 0.269 58.539 58.200 0.118 0.000 0.937 210 S CB -0.059 63.197 63.200 0.093 0.000 0.788 210 S HN 0.842 nan 8.310 nan 0.000 0.511 211 H N -0.629 118.465 119.070 0.040 0.000 2.865 211 H HA 0.763 5.319 4.556 0.000 0.000 0.362 211 H C -1.563 173.785 175.328 0.033 0.000 1.114 211 H CA -0.832 55.231 56.048 0.025 0.000 1.208 211 H CB 1.615 31.377 29.762 -0.001 0.000 1.727 211 H HN 0.289 nan 8.280 nan 0.000 0.534 212 I N 3.899 124.148 120.570 -0.536 0.000 2.722 212 I HA 0.503 4.673 4.170 0.000 0.000 0.292 212 I C -1.749 174.182 176.117 -0.310 0.000 1.267 212 I CA -0.631 60.492 61.300 -0.294 0.000 1.036 212 I CB 1.348 39.309 38.000 -0.066 0.000 1.281 212 I HN 0.566 nan 8.210 nan 0.000 0.423 213 R N 6.664 127.076 120.500 -0.147 0.000 2.574 213 R HA 0.725 5.065 4.340 0.000 0.000 0.288 213 R C -1.764 174.551 176.300 0.025 0.000 1.004 213 R CA -0.441 55.626 56.100 -0.054 0.000 0.895 213 R CB 1.834 32.131 30.300 -0.006 0.000 1.191 213 R HN 0.515 nan 8.270 nan 0.000 0.444 214 I N 2.093 122.685 120.570 0.037 0.000 2.499 214 I HA 0.705 4.875 4.170 0.000 0.000 0.288 214 I C -0.611 175.549 176.117 0.072 0.000 1.048 214 I CA -0.903 60.436 61.300 0.064 0.000 1.062 214 I CB 2.256 40.285 38.000 0.048 0.000 1.238 214 I HN 0.627 nan 8.210 nan 0.000 0.426 215 A N 7.287 130.166 122.820 0.099 0.000 2.401 215 A HA 0.913 5.233 4.320 0.000 0.000 0.310 215 A C -1.106 176.540 177.584 0.104 0.000 1.075 215 A CA -0.546 51.549 52.037 0.097 0.000 0.746 215 A CB 1.479 20.546 19.000 0.110 0.000 1.277 215 A HN 0.667 nan 8.150 nan 0.000 0.425 216 L N 1.312 122.578 121.223 0.072 0.000 2.329 216 L HA 0.565 4.905 4.340 0.000 0.000 0.279 216 L C -0.184 176.718 176.870 0.053 0.000 1.014 216 L CA -0.512 54.362 54.840 0.057 0.000 0.814 216 L CB 2.126 44.200 42.059 0.025 0.000 1.257 216 L HN 0.676 nan 8.230 nan 0.000 0.424 217 T N 1.588 116.183 114.554 0.068 0.000 2.794 217 T HA 0.189 4.539 4.350 0.000 0.000 0.280 217 T C 0.394 175.112 174.700 0.029 0.000 0.987 217 T CA -0.248 61.894 62.100 0.069 0.000 0.993 217 T CB 0.788 69.759 68.868 0.172 0.000 0.939 217 T HN 0.657 nan 8.240 nan 0.000 0.449 218 N N 1.773 120.477 118.700 0.007 0.000 2.725 218 N HA -0.155 4.585 4.740 0.000 0.000 0.251 218 N C 0.268 175.764 175.510 -0.023 0.000 1.031 218 N CA 1.071 54.114 53.050 -0.011 0.000 0.720 218 N CB -1.104 37.396 38.487 0.021 0.000 0.930 218 N HN 0.586 nan 8.380 nan 0.000 0.543 219 V N -3.619 116.279 119.914 -0.027 0.000 3.111 219 V HA 0.898 5.018 4.120 0.000 0.000 0.343 219 V C 0.438 176.515 176.094 -0.029 0.000 1.417 219 V CA 0.349 62.630 62.300 -0.030 0.000 1.142 219 V CB 0.298 32.102 31.823 -0.031 0.000 1.114 219 V HN 0.605 nan 8.190 nan 0.000 0.520 220 A N -0.011 122.788 122.820 -0.036 0.000 2.511 220 A HA 0.802 5.122 4.320 0.000 0.000 0.293 220 A C -2.819 174.732 177.584 -0.055 0.000 1.098 220 A CA -0.492 51.525 52.037 -0.035 0.000 0.643 220 A CB 0.258 19.246 19.000 -0.020 0.000 1.302 220 A HN 0.000 nan 8.150 nan 0.000 0.446 221 P HA 0.033 nan 4.420 nan 0.000 0.228 221 P C 0.481 177.729 177.300 -0.087 0.000 1.151 221 P CA 2.170 65.221 63.100 -0.082 0.000 0.770 221 P CB 0.073 31.736 31.700 -0.062 0.000 0.786 222 T N -5.686 108.837 114.554 -0.053 0.000 2.787 222 T HA 0.710 5.060 4.350 0.000 0.000 0.297 222 T C -0.821 173.843 174.700 -0.059 0.000 1.221 222 T CA -1.043 61.030 62.100 -0.044 0.000 1.006 222 T CB 1.248 70.147 68.868 0.052 0.000 1.328 222 T HN -0.104 nan 8.240 nan 0.000 0.509 223 A N 0.857 123.599 122.820 -0.129 0.000 2.425 223 A HA 0.665 4.985 4.320 0.000 0.000 0.249 223 A C -0.181 177.399 177.584 -0.006 0.000 1.084 223 A CA -0.524 51.441 52.037 -0.121 0.000 0.781 223 A CB -0.410 18.408 19.000 -0.304 0.000 1.019 223 A HN 0.795 nan 8.150 nan 0.000 0.490 224 L N 1.924 123.158 121.223 0.017 0.000 2.346 224 L HA 0.544 4.884 4.340 0.000 0.000 0.274 224 L C 0.501 177.406 176.870 0.059 0.000 1.007 224 L CA -0.620 54.248 54.840 0.046 0.000 0.818 224 L CB 1.838 43.913 42.059 0.028 0.000 1.284 224 L HN 0.872 nan 8.230 nan 0.000 0.424 225 R N 2.305 122.846 120.500 0.069 0.000 2.229 225 R HA 0.556 4.896 4.340 0.000 0.000 0.328 225 R C -0.387 175.939 176.300 0.044 0.000 1.009 225 R CA -0.443 55.695 56.100 0.064 0.000 0.864 225 R CB 1.418 31.761 30.300 0.072 0.000 1.085 225 R HN 0.744 nan 8.270 nan 0.000 0.453 226 A N 4.966 127.808 122.820 0.036 0.000 3.004 226 A HA 0.137 4.457 4.320 0.000 0.000 0.286 226 A C 0.670 178.263 177.584 0.016 0.000 1.632 226 A CA -0.390 51.661 52.037 0.023 0.000 1.339 226 A CB -0.075 18.937 19.000 0.020 0.000 1.136 226 A HN 1.019 nan 8.150 nan 0.000 0.577 227 E N 1.434 121.643 120.200 0.016 0.000 2.077 227 E HA -0.212 4.138 4.350 0.000 0.000 0.193 227 E C 2.193 178.795 176.600 0.003 0.000 0.989 227 E CA 1.330 57.736 56.400 0.009 0.000 0.800 227 E CB -0.057 29.651 29.700 0.013 0.000 0.746 227 E HN 0.806 nan 8.360 nan 0.000 0.452 228 A N 1.396 124.218 122.820 0.002 0.000 1.969 228 A HA -0.049 4.271 4.320 0.000 0.000 0.218 228 A C 2.347 179.927 177.584 -0.007 0.000 1.169 228 A CA 1.472 53.507 52.037 -0.003 0.000 0.635 228 A CB -0.422 18.576 19.000 -0.004 0.000 0.810 228 A HN 0.281 nan 8.150 nan 0.000 0.445 229 A N -0.139 122.678 122.820 -0.005 0.000 1.930 229 A HA -0.120 4.200 4.320 0.000 0.000 0.217 229 A C 1.901 179.481 177.584 -0.005 0.000 1.175 229 A CA 1.504 53.537 52.037 -0.007 0.000 0.627 229 A CB -0.403 18.597 19.000 -0.000 0.000 0.815 229 A HN 0.621 nan 8.150 nan 0.000 0.443 230 E N -0.186 120.012 120.200 -0.003 0.000 2.072 230 E HA -0.063 4.287 4.350 0.000 0.000 0.191 230 E C 2.231 178.826 176.600 -0.009 0.000 0.985 230 E CA 0.822 57.217 56.400 -0.008 0.000 0.801 230 E CB -0.274 29.413 29.700 -0.022 0.000 0.750 230 E HN 0.598 nan 8.360 nan 0.000 0.452 231 A N 1.269 124.084 122.820 -0.008 0.000 2.076 231 A HA -0.083 4.237 4.320 0.000 0.000 0.220 231 A C 2.222 179.799 177.584 -0.012 0.000 1.160 231 A CA 1.463 53.495 52.037 -0.007 0.000 0.653 231 A CB -0.384 18.612 19.000 -0.006 0.000 0.801 231 A HN 0.265 nan 8.150 nan 0.000 0.455 232 A N -1.564 121.245 122.820 -0.019 0.000 2.238 232 A HA 0.467 4.787 4.320 0.000 0.000 0.208 232 A C 1.632 179.193 177.584 -0.038 0.000 1.177 232 A CA 0.737 52.754 52.037 -0.033 0.000 0.804 232 A CB -0.197 18.776 19.000 -0.044 0.000 0.823 232 A HN 0.453 nan 8.150 nan 0.000 0.482 233 L N -1.781 119.433 121.223 -0.014 0.000 2.854 233 L HA 0.312 4.652 4.340 0.000 0.000 0.249 233 L C 0.459 177.352 176.870 0.038 0.000 1.091 233 L CA -0.190 54.655 54.840 0.009 0.000 0.935 233 L CB 0.140 42.228 42.059 0.048 0.000 1.367 233 L HN 0.186 nan 8.230 nan 0.000 0.524 234 L N 1.883 123.122 121.223 0.026 0.000 2.628 234 L HA -0.017 4.323 4.340 0.000 0.000 0.274 234 L C 1.342 178.235 176.870 0.038 0.000 1.209 234 L CA 1.234 56.093 54.840 0.032 0.000 0.930 234 L CB 0.346 42.414 42.059 0.014 0.000 1.183 234 L HN 0.532 nan 8.230 nan 0.000 0.492 235 G N 3.143 111.977 108.800 0.057 0.000 2.196 235 G HA2 -0.315 3.645 3.960 0.000 0.000 0.268 235 G HA3 -0.315 3.645 3.960 0.000 0.000 0.268 235 G C 0.401 175.329 174.900 0.047 0.000 0.975 235 G CA 0.523 45.655 45.100 0.053 0.000 0.648 235 G HN 0.586 nan 8.290 nan 0.000 0.538 236 K N 0.398 120.822 120.400 0.041 0.000 2.106 236 K HA 0.738 5.058 4.320 0.000 0.000 0.246 236 K C 0.659 177.280 176.600 0.035 0.000 0.987 236 K CA -0.248 56.051 56.287 0.020 0.000 0.904 236 K CB 1.468 33.961 32.500 -0.012 0.000 1.071 236 K HN 0.426 nan 8.250 nan 0.000 0.453 237 A N 1.275 124.101 122.820 0.010 0.000 2.386 237 A HA 0.138 4.458 4.320 0.000 0.000 0.248 237 A C -0.661 176.887 177.584 -0.060 0.000 1.082 237 A CA -0.147 51.898 52.037 0.013 0.000 0.789 237 A CB -0.140 18.859 19.000 -0.001 0.000 1.025 237 A HN 0.664 nan 8.150 nan 0.000 0.490 238 F N 2.996 122.755 119.950 -0.318 0.000 2.509 238 F HA 0.343 4.870 4.527 0.000 0.000 0.350 238 F C 1.082 176.596 175.800 -0.476 0.000 1.220 238 F CA 0.546 58.192 58.000 -0.590 0.000 1.151 238 F CB 0.049 38.147 39.000 -1.503 0.000 1.379 238 F HN 0.656 nan 8.300 nan 0.000 0.610 239 T N 0.662 114.885 114.554 -0.552 0.000 2.949 239 T HA 0.295 4.645 4.350 0.000 0.000 0.287 239 T C 1.130 175.532 174.700 -0.497 0.000 1.034 239 T CA -0.924 60.934 62.100 -0.404 0.000 1.018 239 T CB 1.876 70.603 68.868 -0.235 0.000 1.135 239 T HN 0.514 nan 8.240 nan 0.000 0.532 240 K N -0.014 120.198 120.400 -0.314 0.000 2.097 240 K HA -0.119 4.201 4.320 0.000 0.000 0.206 240 K C 1.820 178.280 176.600 -0.233 0.000 1.049 240 K CA 1.514 57.645 56.287 -0.259 0.000 0.933 240 K CB -0.122 32.285 32.500 -0.154 0.000 0.717 240 K HN 0.652 nan 8.250 nan 0.000 0.442 241 E N 0.185 120.267 120.200 -0.197 0.000 2.106 241 E HA -0.110 4.240 4.350 0.000 0.000 0.192 241 E C 1.733 178.226 176.600 -0.178 0.000 0.984 241 E CA 1.146 57.453 56.400 -0.155 0.000 0.806 241 E CB -0.152 29.477 29.700 -0.118 0.000 0.750 241 E HN 0.387 nan 8.360 nan 0.000 0.458 242 A N 0.550 123.224 122.820 -0.242 0.000 1.902 242 A HA -0.150 4.170 4.320 0.000 0.000 0.217 242 A C 2.454 179.881 177.584 -0.261 0.000 1.181 242 A CA 1.363 53.252 52.037 -0.247 0.000 0.623 242 A CB -0.759 18.056 19.000 -0.309 0.000 0.818 242 A HN 0.150 nan 8.150 nan 0.000 0.443 243 V N -0.088 119.606 119.914 -0.367 0.000 2.295 243 V HA -0.301 3.819 4.120 0.000 0.000 0.246 243 V C 2.766 178.760 176.094 -0.166 0.000 1.049 243 V CA 2.432 64.553 62.300 -0.297 0.000 1.024 243 V CB -0.790 30.818 31.823 -0.359 0.000 0.648 243 V HN 0.719 nan 8.190 nan 0.000 0.447 244 Q N 0.472 120.181 119.800 -0.152 0.000 2.124 244 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 244 Q C 2.114 178.064 176.000 -0.084 0.000 0.977 244 Q CA 2.116 57.858 55.803 -0.102 0.000 0.850 244 Q CB -0.599 28.083 28.738 -0.093 0.000 0.901 244 Q HN 0.598 nan 8.270 nan 0.000 0.429 245 A N 0.206 122.970 122.820 -0.094 0.000 1.902 245 A HA -0.080 4.240 4.320 0.000 0.000 0.217 245 A C 2.277 179.825 177.584 -0.061 0.000 1.181 245 A CA 1.903 53.896 52.037 -0.073 0.000 0.623 245 A CB -1.154 17.799 19.000 -0.078 0.000 0.818 245 A HN 0.526 nan 8.150 nan 0.000 0.443 246 A N -0.187 122.591 122.820 -0.070 0.000 1.898 246 A HA 0.201 4.521 4.320 0.000 0.000 0.216 246 A C 2.517 180.078 177.584 -0.038 0.000 1.181 246 A CA 1.978 53.986 52.037 -0.048 0.000 0.620 246 A CB -1.053 17.919 19.000 -0.048 0.000 0.819 246 A HN 1.076 nan 8.150 nan 0.000 0.442 247 A N 0.178 122.970 122.820 -0.046 0.000 1.940 247 A HA -0.210 4.110 4.320 0.000 0.000 0.219 247 A C 1.713 179.276 177.584 -0.034 0.000 1.176 247 A CA 1.974 53.988 52.037 -0.038 0.000 0.631 247 A CB -0.584 18.389 19.000 -0.046 0.000 0.814 247 A HN 0.474 nan 8.150 nan 0.000 0.446 248 D N -0.067 120.311 120.400 -0.037 0.000 2.178 248 D HA 0.018 4.658 4.640 0.000 0.000 0.202 248 D C 2.112 178.397 176.300 -0.025 0.000 0.974 248 D CA 1.360 55.341 54.000 -0.031 0.000 0.841 248 D CB -0.360 40.421 40.800 -0.033 0.000 0.953 248 D HN 0.449 nan 8.370 nan 0.000 0.478 249 A N 0.729 123.535 122.820 -0.025 0.000 2.014 249 A HA 0.136 4.456 4.320 0.000 0.000 0.218 249 A C 2.229 179.806 177.584 -0.013 0.000 1.163 249 A CA 1.558 53.585 52.037 -0.018 0.000 0.652 249 A CB -0.304 18.686 19.000 -0.018 0.000 0.808 249 A HN 0.215 nan 8.150 nan 0.000 0.449 250 A N 0.085 122.896 122.820 -0.014 0.000 1.874 250 A HA 0.040 4.360 4.320 0.000 0.000 0.214 250 A C 2.063 179.638 177.584 -0.014 0.000 1.189 250 A CA 1.214 53.245 52.037 -0.010 0.000 0.615 250 A CB -0.547 18.447 19.000 -0.010 0.000 0.830 250 A HN 0.424 nan 8.150 nan 0.000 0.443 251 I N 0.081 120.639 120.570 -0.020 0.000 2.194 251 I HA -0.343 3.827 4.170 0.000 0.000 0.246 251 I C 2.939 179.046 176.117 -0.016 0.000 1.093 251 I CA 1.196 62.483 61.300 -0.022 0.000 1.355 251 I CB -0.295 37.690 38.000 -0.024 0.000 1.046 251 I HN 0.377 nan 8.210 nan 0.000 0.413 252 A N 1.072 123.884 122.820 -0.014 0.000 2.024 252 A HA -0.188 4.132 4.320 0.000 0.000 0.220 252 A C 2.166 179.746 177.584 -0.007 0.000 1.164 252 A CA 1.851 53.882 52.037 -0.010 0.000 0.643 252 A CB -0.872 18.122 19.000 -0.010 0.000 0.806 252 A HN 0.687 nan 8.150 nan 0.000 0.451 253 I N -3.773 116.793 120.570 -0.006 0.000 3.793 253 I HA 0.191 4.361 4.170 0.000 0.000 0.315 253 I C 0.226 176.340 176.117 -0.005 0.000 1.275 253 I CA -0.668 60.630 61.300 -0.003 0.000 1.214 253 I CB -0.607 37.395 38.000 0.003 0.000 1.018 253 I HN 0.049 nan 8.210 nan 0.000 0.439 254 C N 2.631 121.925 119.300 -0.009 0.000 2.662 254 C HA 0.173 4.633 4.460 0.000 0.000 0.420 254 C C 0.804 175.787 174.990 -0.012 0.000 1.314 254 C CA 0.161 59.171 59.018 -0.013 0.000 1.963 254 C CB -0.599 27.128 27.740 -0.021 0.000 2.686 254 C HN 0.529 nan 8.230 nan 0.000 0.609 255 E N 1.777 121.968 120.200 -0.014 0.000 4.230 255 E HA 0.175 4.525 4.350 0.000 0.000 0.216 255 E C -2.599 173.990 176.600 -0.018 0.000 1.132 255 E CA -0.992 55.400 56.400 -0.014 0.000 1.404 255 E CB 0.423 30.116 29.700 -0.012 0.000 1.183 255 E HN 0.546 nan 8.360 nan 0.000 0.431 256 P HA 0.024 nan 4.420 nan 0.000 0.268 256 P C -0.646 176.644 177.300 -0.016 0.000 1.208 256 P CA -0.030 63.058 63.100 -0.020 0.000 0.777 256 P CB 0.724 32.414 31.700 -0.016 0.000 0.875 257 A N 1.313 124.120 122.820 -0.022 0.000 2.301 257 A HA 0.301 4.621 4.320 0.000 0.000 0.312 257 A C 0.013 177.593 177.584 -0.005 0.000 1.182 257 A CA -0.591 51.434 52.037 -0.020 0.000 0.826 257 A CB 0.112 19.089 19.000 -0.039 0.000 1.134 257 A HN 0.582 nan 8.150 nan 0.000 0.501 258 E N 1.660 121.861 120.200 0.001 0.000 2.223 258 E HA 0.371 4.721 4.350 0.000 0.000 0.282 258 E C -0.777 175.828 176.600 0.009 0.000 1.046 258 E CA -0.257 56.151 56.400 0.013 0.000 0.857 258 E CB 0.461 30.170 29.700 0.014 0.000 1.055 258 E HN 0.761 nan 8.360 nan 0.000 0.409 259 D N 2.838 123.248 120.400 0.017 0.000 2.921 259 D HA 0.032 4.672 4.640 0.000 0.000 0.329 259 D C 0.536 176.852 176.300 0.026 0.000 1.293 259 D CA -0.715 53.293 54.000 0.013 0.000 0.964 259 D CB -0.043 40.757 40.800 -0.001 0.000 1.435 259 D HN 0.282 nan 8.370 nan 0.000 0.548 260 L N -0.439 120.799 121.223 0.025 0.000 2.450 260 L HA 0.085 4.425 4.340 0.000 0.000 0.224 260 L C 2.062 178.962 176.870 0.050 0.000 1.149 260 L CA 1.215 56.074 54.840 0.032 0.000 0.816 260 L CB -1.235 40.842 42.059 0.030 0.000 0.932 260 L HN 0.442 nan 8.230 nan 0.000 0.449 261 R N -0.783 119.757 120.500 0.067 0.000 2.275 261 R HA 0.262 4.602 4.340 0.000 0.000 0.199 261 R C 0.756 177.155 176.300 0.165 0.000 0.989 261 R CA 0.575 56.739 56.100 0.107 0.000 1.016 261 R CB 0.259 30.620 30.300 0.101 0.000 0.918 261 R HN 0.411 nan 8.270 nan 0.000 0.473 262 G N 0.807 109.686 108.800 0.131 0.000 2.359 262 G HA2 -0.075 3.885 3.960 0.000 0.000 0.314 262 G HA3 -0.075 3.885 3.960 0.000 0.000 0.314 262 G C -1.893 173.084 174.900 0.128 0.000 1.364 262 G CA -0.609 44.598 45.100 0.179 0.000 0.978 262 G HN 0.142 nan 8.290 nan 0.000 0.615 263 D N -0.432 120.046 120.400 0.130 0.000 2.478 263 D HA 0.673 5.313 4.640 0.000 0.000 0.263 263 D C 1.650 178.002 176.300 0.086 0.000 1.153 263 D CA 0.314 54.363 54.000 0.082 0.000 1.038 263 D CB 0.967 41.800 40.800 0.055 0.000 1.120 263 D HN 1.100 nan 8.370 nan 0.000 0.564 264 A N 0.050 122.898 122.820 0.048 0.000 1.908 264 A HA -0.259 4.061 4.320 0.000 0.000 0.218 264 A C 1.777 179.383 177.584 0.036 0.000 1.181 264 A CA 2.347 54.402 52.037 0.029 0.000 0.627 264 A CB -1.137 17.872 19.000 0.015 0.000 0.818 264 A HN 0.758 nan 8.150 nan 0.000 0.445 265 D N -2.105 118.328 120.400 0.056 0.000 2.092 265 D HA -0.220 4.420 4.640 0.000 0.000 0.193 265 D C 1.771 178.132 176.300 0.102 0.000 0.994 265 D CA 1.781 55.819 54.000 0.064 0.000 0.828 265 D CB -0.248 40.591 40.800 0.064 0.000 0.963 265 D HN 0.488 nan 8.370 nan 0.000 0.450 266 Y N 1.298 121.595 120.300 -0.005 0.000 2.133 266 Y HA -0.060 4.490 4.550 -0.000 0.000 0.287 266 Y C 1.968 177.865 175.900 -0.005 0.000 1.134 266 Y CA 1.575 59.672 58.100 -0.005 0.000 1.133 266 Y CB -0.221 38.238 38.460 -0.003 0.000 0.987 266 Y HN -0.109 nan 8.280 nan 0.000 0.502 267 K N -0.889 119.450 120.400 -0.101 0.000 2.103 267 K HA -0.152 4.168 4.320 0.000 0.000 0.207 267 K C 1.969 178.478 176.600 -0.151 0.000 1.048 267 K CA 1.897 58.075 56.287 -0.183 0.000 0.930 267 K CB -0.349 32.114 32.500 -0.062 0.000 0.716 267 K HN 0.303 nan 8.250 nan 0.000 0.444 268 T N 1.039 115.544 114.554 -0.082 0.000 2.701 268 T HA -0.118 4.232 4.350 0.000 0.000 0.263 268 T C 2.051 176.704 174.700 -0.078 0.000 1.040 268 T CA 1.365 63.428 62.100 -0.061 0.000 1.147 268 T CB -0.264 68.587 68.868 -0.028 0.000 0.865 268 T HN 0.326 nan 8.240 nan 0.000 0.426 269 A N 1.766 124.541 122.820 -0.077 0.000 1.940 269 A HA -0.081 4.239 4.320 0.000 0.000 0.219 269 A C 2.278 179.787 177.584 -0.125 0.000 1.176 269 A CA 1.374 53.370 52.037 -0.070 0.000 0.631 269 A CB -0.560 18.430 19.000 -0.018 0.000 0.814 269 A HN 0.308 nan 8.150 nan 0.000 0.446 270 M N -0.589 118.867 119.600 -0.240 0.000 2.254 270 M HA -0.013 4.467 4.480 0.000 0.000 0.265 270 M C 2.479 178.678 176.300 -0.168 0.000 1.066 270 M CA 1.311 56.448 55.300 -0.272 0.000 1.123 270 M CB -1.552 30.746 32.600 -0.503 0.000 1.388 270 M HN 0.480 nan 8.290 nan 0.000 0.425 271 A N 0.537 123.274 122.820 -0.138 0.000 1.877 271 A HA -0.027 4.293 4.320 0.000 0.000 0.216 271 A C 2.446 179.989 177.584 -0.068 0.000 1.186 271 A CA 2.038 54.022 52.037 -0.089 0.000 0.620 271 A CB -1.476 17.484 19.000 -0.066 0.000 0.822 271 A HN 0.490 nan 8.150 nan 0.000 0.443 272 G N -1.149 107.613 108.800 -0.064 0.000 2.418 272 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 272 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 272 G C 1.625 176.496 174.900 -0.048 0.000 1.158 272 G CA 1.352 46.423 45.100 -0.049 0.000 0.771 272 G HN 0.522 nan 8.290 nan 0.000 0.545 273 Q N -0.395 119.369 119.800 -0.060 0.000 2.084 273 Q HA 0.019 4.359 4.340 0.000 0.000 0.202 273 Q C 2.539 178.510 176.000 -0.050 0.000 0.978 273 Q CA 1.119 56.890 55.803 -0.052 0.000 0.844 273 Q CB -0.257 28.445 28.738 -0.060 0.000 0.898 273 Q HN 0.329 nan 8.270 nan 0.000 0.426 274 M N -0.913 118.648 119.600 -0.065 0.000 2.229 274 M HA -0.080 4.400 4.480 0.000 0.000 0.264 274 M C 2.006 178.284 176.300 -0.037 0.000 1.063 274 M CA 0.763 56.023 55.300 -0.067 0.000 1.114 274 M CB -0.745 31.795 32.600 -0.100 0.000 1.387 274 M HN 0.093 nan 8.290 nan 0.000 0.420 275 V N 0.442 120.340 119.914 -0.026 0.000 2.270 275 V HA -0.271 3.849 4.120 0.000 0.000 0.245 275 V C 2.372 178.472 176.094 0.009 0.000 1.043 275 V CA 1.595 63.894 62.300 -0.002 0.000 1.014 275 V CB -0.631 31.188 31.823 -0.007 0.000 0.645 275 V HN 0.441 nan 8.190 nan 0.000 0.447 276 K N -0.143 120.251 120.400 -0.009 0.000 2.044 276 K HA -0.213 4.107 4.320 0.000 0.000 0.210 276 K C 2.381 178.994 176.600 0.021 0.000 1.049 276 K CA 1.756 58.039 56.287 -0.007 0.000 0.927 276 K CB -0.292 32.193 32.500 -0.024 0.000 0.713 276 K HN 0.389 nan 8.250 nan 0.000 0.443 277 R N 0.239 120.745 120.500 0.010 0.000 2.081 277 R HA -0.084 4.256 4.340 0.000 0.000 0.235 277 R C 2.431 178.753 176.300 0.036 0.000 1.131 277 R CA 1.216 57.327 56.100 0.018 0.000 0.960 277 R CB -0.347 29.950 30.300 -0.005 0.000 0.856 277 R HN 0.205 nan 8.270 nan 0.000 0.436 278 A N 1.265 124.106 122.820 0.036 0.000 1.902 278 A HA -0.121 4.199 4.320 0.000 0.000 0.217 278 A C 2.182 179.824 177.584 0.098 0.000 1.181 278 A CA 1.125 53.199 52.037 0.062 0.000 0.623 278 A CB -0.530 18.511 19.000 0.069 0.000 0.818 278 A HN 0.163 nan 8.150 nan 0.000 0.443 279 L N -0.769 120.532 121.223 0.129 0.000 2.046 279 L HA -0.227 4.113 4.340 0.000 0.000 0.208 279 L C 2.360 179.417 176.870 0.312 0.000 1.077 279 L CA 1.831 56.810 54.840 0.230 0.000 0.747 279 L CB -0.657 41.548 42.059 0.244 0.000 0.896 279 L HN 0.450 nan 8.230 nan 0.000 0.432 280 N N -0.330 118.525 118.700 0.259 0.000 2.188 280 N HA -0.124 4.616 4.740 0.000 0.000 0.184 280 N C 1.876 177.474 175.510 0.147 0.000 1.018 280 N CA 1.159 54.365 53.050 0.260 0.000 0.858 280 N CB -0.128 38.463 38.487 0.173 0.000 0.989 280 N HN 0.304 nan 8.380 nan 0.000 0.426 281 A N 0.711 123.572 122.820 0.068 0.000 1.898 281 A HA 0.069 4.389 4.320 0.000 0.000 0.216 281 A C 2.254 179.778 177.584 -0.100 0.000 1.181 281 A CA 1.584 53.605 52.037 -0.025 0.000 0.620 281 A CB -0.892 18.085 19.000 -0.039 0.000 0.819 281 A HN 0.324 nan 8.150 nan 0.000 0.442 282 A N -1.108 121.684 122.820 -0.047 0.000 1.902 282 A HA -0.178 4.142 4.320 0.000 0.000 0.217 282 A C 2.122 179.631 177.584 -0.124 0.000 1.181 282 A CA 1.370 53.349 52.037 -0.097 0.000 0.623 282 A CB -0.930 18.083 19.000 0.023 0.000 0.818 282 A HN 0.867 nan 8.150 nan 0.000 0.443 283 W N 0.860 121.976 121.300 -0.307 0.000 2.355 283 W HA -0.177 4.483 4.660 0.000 0.000 0.309 283 W C 2.163 178.485 176.519 -0.329 0.000 1.206 283 W CA 1.997 59.045 57.345 -0.495 0.000 1.284 283 W CB -0.334 28.511 29.460 -1.025 0.000 1.145 283 W HN 0.413 nan 8.180 nan 0.000 0.502 284 A N 1.132 123.865 122.820 -0.145 0.000 2.019 284 A HA -0.180 4.140 4.320 0.000 0.000 0.219 284 A C 2.015 179.432 177.584 -0.279 0.000 1.164 284 A CA 1.470 53.394 52.037 -0.189 0.000 0.644 284 A CB -0.724 18.240 19.000 -0.060 0.000 0.805 284 A HN 0.407 nan 8.150 nan 0.000 0.449 285 R N -1.362 118.947 120.500 -0.318 0.000 2.275 285 R HA 0.067 4.407 4.340 0.000 0.000 0.199 285 R C 0.024 176.150 176.300 -0.290 0.000 0.989 285 R CA -0.010 55.889 56.100 -0.335 0.000 1.016 285 R CB -0.392 29.588 30.300 -0.534 0.000 0.918 285 R HN 0.481 nan 8.270 nan 0.000 0.473 286 C N 1.616 120.692 119.300 -0.374 0.000 2.662 286 C HA 0.444 4.904 4.460 0.000 0.000 0.420 286 C C 1.090 175.881 174.990 -0.332 0.000 1.314 286 C CA -0.618 58.182 59.018 -0.363 0.000 1.963 286 C CB 0.451 27.864 27.740 -0.546 0.000 2.686 286 C HN 0.439 nan 8.230 nan 0.000 0.609 287 A N 0.000 122.687 122.820 -0.221 0.000 2.254 287 A HA 0.000 4.320 4.320 0.000 0.000 0.244 287 A CA 0.000 51.935 52.037 -0.170 0.000 0.836 287 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 287 A HN 0.000 nan 8.150 nan 0.000 0.486