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 3eis_1_C DATA FIRST_RESID 5 DATA SEQUENCE STPTIGMIVP PAAGLVPADG ARLYPDLPFI ASGLGLGSVT PEGYDAVIES DATA SEQUENCE VVDHARRLQK QGAAVVSLMG TSLSFYRGAA FNAALTVAMR EATGLPCTTM DATA SEQUENCE STAVLNGLRA LGVRRVALAT AYIDDVNERL AAFLAEESLV PTGXRSLGIT DATA SEQUENCE GVEAMARVDT ATLVDLCVRA FEAAPDSDGI LLSXGGLLTL DAIPEVERRL DATA SEQUENCE GVPVVSSSPA GFWDAVRLAG GGAKARPGYG RLFDES 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.577 174.600 -0.039 0.000 1.055 5 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 5 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 6 T N 3.677 118.204 114.554 -0.044 0.000 2.903 6 T HA 0.174 4.524 4.350 0.000 0.000 0.299 6 T C -2.370 172.278 174.700 -0.087 0.000 1.041 6 T CA -0.328 61.733 62.100 -0.065 0.000 1.138 6 T CB -0.509 68.315 68.868 -0.073 0.000 1.040 6 T HN 0.283 nan 8.240 nan 0.000 0.524 7 P HA 0.107 nan 4.420 nan 0.000 0.266 7 P C -0.145 177.062 177.300 -0.154 0.000 1.195 7 P CA -0.203 62.831 63.100 -0.110 0.000 0.768 7 P CB 0.246 31.879 31.700 -0.111 0.000 0.838 8 T N 3.976 118.452 114.554 -0.130 0.000 2.832 8 T HA 0.312 4.662 4.350 0.000 0.000 0.296 8 T C 0.445 175.053 174.700 -0.154 0.000 0.968 8 T CA -0.151 61.858 62.100 -0.152 0.000 1.107 8 T CB 0.168 68.982 68.868 -0.091 0.000 0.916 8 T HN 0.188 nan 8.240 nan 0.000 0.517 9 I N 3.254 123.693 120.570 -0.218 0.000 2.321 9 I HA 0.396 4.566 4.170 0.000 0.000 0.291 9 I C 0.926 177.056 176.117 0.021 0.000 0.998 9 I CA -0.497 60.738 61.300 -0.109 0.000 1.227 9 I CB 1.011 38.945 38.000 -0.109 0.000 1.368 9 I HN 0.670 nan 8.210 nan 0.000 0.466 10 G N 7.110 115.919 108.800 0.014 0.000 2.356 10 G HA2 0.702 4.663 3.960 0.000 0.000 0.322 10 G HA3 0.702 4.663 3.960 0.000 0.000 0.322 10 G C -0.594 174.317 174.900 0.018 0.000 1.125 10 G CA -0.586 44.533 45.100 0.032 0.000 0.885 10 G HN 0.493 nan 8.290 nan 0.000 0.467 11 M N 2.139 121.752 119.600 0.020 0.000 2.326 11 M HA 0.405 4.885 4.480 0.000 0.000 0.306 11 M C -0.657 175.641 176.300 -0.002 0.000 1.054 11 M CA -0.493 54.792 55.300 -0.025 0.000 0.922 11 M CB 2.762 35.308 32.600 -0.090 0.000 1.632 11 M HN 0.252 nan 8.290 nan 0.000 0.436 12 I N 2.821 123.384 120.570 -0.011 0.000 2.342 12 I HA 0.476 4.646 4.170 0.000 0.000 0.291 12 I C -0.610 175.487 176.117 -0.033 0.000 1.010 12 I CA -0.715 60.579 61.300 -0.011 0.000 1.308 12 I CB 1.344 39.341 38.000 -0.006 0.000 1.400 12 I HN 0.360 nan 8.210 nan 0.000 0.488 13 V N 8.418 128.306 119.914 -0.043 0.000 2.876 13 V HA 0.310 4.430 4.120 0.000 0.000 0.312 13 V C -1.821 174.240 176.094 -0.054 0.000 1.085 13 V CA -1.343 60.939 62.300 -0.031 0.000 0.945 13 V CB 2.631 34.450 31.823 -0.006 0.000 1.017 13 V HN 0.516 nan 8.190 nan 0.000 0.428 14 P HA 0.059 nan 4.420 nan 0.000 0.217 14 P C -2.368 174.902 177.300 -0.050 0.000 1.151 14 P CA 0.557 63.626 63.100 -0.052 0.000 0.828 14 P CB -0.736 30.943 31.700 -0.035 0.000 0.788 15 P HA 0.053 nan 4.420 nan 0.000 0.271 15 P C 0.691 177.982 177.300 -0.015 0.000 1.216 15 P CA 0.363 63.454 63.100 -0.015 0.000 0.776 15 P CB 0.411 32.111 31.700 0.001 0.000 0.881 16 A N 3.917 126.732 122.820 -0.007 0.000 1.948 16 A HA -0.232 4.089 4.320 0.000 0.000 0.220 16 A C 2.139 179.735 177.584 0.020 0.000 1.177 16 A CA 2.302 54.343 52.037 0.007 0.000 0.636 16 A CB -1.735 17.272 19.000 0.012 0.000 0.815 16 A HN 0.560 nan 8.150 nan 0.000 0.449 17 A N -1.216 121.614 122.820 0.017 0.000 2.032 17 A HA 0.210 4.530 4.320 0.000 0.000 0.221 17 A C 2.165 179.768 177.584 0.031 0.000 1.165 17 A CA 1.777 53.828 52.037 0.024 0.000 0.645 17 A CB -1.452 17.560 19.000 0.021 0.000 0.807 17 A HN 2.115 nan 8.150 nan 0.000 0.453 18 G N -1.892 106.925 108.800 0.028 0.000 2.323 18 G HA2 -0.160 3.800 3.960 0.000 0.000 0.292 18 G HA3 -0.160 3.800 3.960 0.000 0.000 0.292 18 G C -0.224 174.705 174.900 0.047 0.000 1.040 18 G CA 0.373 45.496 45.100 0.038 0.000 0.942 18 G HN 0.379 nan 8.290 nan 0.000 0.506 19 L N -0.158 121.091 121.223 0.044 0.000 2.350 19 L HA 0.475 4.815 4.340 0.000 0.000 0.275 19 L C 1.070 177.981 176.870 0.069 0.000 1.099 19 L CA -0.889 53.984 54.840 0.054 0.000 0.808 19 L CB 1.677 43.763 42.059 0.045 0.000 1.149 19 L HN 0.040 nan 8.230 nan 0.000 0.442 20 V N 5.207 125.177 119.914 0.093 0.000 2.529 20 V HA 0.088 4.208 4.120 0.000 0.000 0.292 20 V C -1.732 174.447 176.094 0.141 0.000 1.028 20 V CA -1.167 61.212 62.300 0.131 0.000 1.074 20 V CB 0.130 32.059 31.823 0.177 0.000 0.958 20 V HN 0.718 nan 8.190 nan 0.000 0.481 21 P HA 0.039 nan 4.420 nan 0.000 0.266 21 P C 0.724 178.037 177.300 0.021 0.000 1.193 21 P CA 0.204 63.407 63.100 0.171 0.000 0.770 21 P CB 0.571 32.458 31.700 0.312 0.000 0.836 22 A N 2.645 125.430 122.820 -0.058 0.000 2.139 22 A HA -0.234 4.086 4.320 0.000 0.000 0.221 22 A C 1.479 178.872 177.584 -0.319 0.000 1.159 22 A CA 2.047 53.997 52.037 -0.145 0.000 0.662 22 A CB -1.225 17.710 19.000 -0.107 0.000 0.796 22 A HN 0.602 nan 8.150 nan 0.000 0.463 23 D N -0.314 119.790 120.400 -0.494 0.000 2.178 23 D HA -0.015 4.625 4.640 0.000 0.000 0.201 23 D C 2.003 177.701 176.300 -1.004 0.000 0.980 23 D CA 1.244 54.778 54.000 -0.778 0.000 0.842 23 D CB -0.306 39.958 40.800 -0.893 0.000 0.948 23 D HN 0.440 nan 8.370 nan 0.000 0.472 24 G N 0.803 108.842 108.800 -1.268 0.000 2.421 24 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 24 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 24 G C 1.695 176.421 174.900 -0.291 0.000 1.171 24 G CA 0.814 45.325 45.100 -0.980 0.000 0.775 24 G HN 0.369 nan 8.290 nan 0.000 0.543 25 A N 0.408 123.105 122.820 -0.204 0.000 1.972 25 A HA 0.020 4.340 4.320 0.000 0.000 0.219 25 A C 2.485 180.003 177.584 -0.111 0.000 1.169 25 A CA 1.371 53.370 52.037 -0.064 0.000 0.635 25 A CB -0.224 18.747 19.000 -0.047 0.000 0.810 25 A HN 0.290 nan 8.150 nan 0.000 0.446 26 R N -0.807 119.545 120.500 -0.246 0.000 2.080 26 R HA 0.146 4.486 4.340 0.000 0.000 0.222 26 R C 2.016 178.126 176.300 -0.316 0.000 1.107 26 R CA 0.959 56.901 56.100 -0.264 0.000 0.980 26 R CB -0.570 29.488 30.300 -0.404 0.000 0.879 26 R HN 0.518 nan 8.270 nan 0.000 0.439 27 L N -0.922 120.000 121.223 -0.502 0.000 2.102 27 L HA -0.036 4.304 4.340 0.000 0.000 0.202 27 L C 0.477 177.033 176.870 -0.523 0.000 1.076 27 L CA 1.106 55.546 54.840 -0.667 0.000 0.761 27 L CB 0.041 41.501 42.059 -0.998 0.000 0.921 27 L HN 0.119 nan 8.230 nan 0.000 0.444 28 Y N -1.512 118.801 120.300 0.022 0.000 2.470 28 Y HA 0.254 4.804 4.550 0.000 0.000 0.352 28 Y C -1.820 174.198 175.900 0.197 0.000 0.967 28 Y CA -1.638 56.574 58.100 0.188 0.000 1.121 28 Y CB 0.290 38.999 38.460 0.415 0.000 1.149 28 Y HN -0.012 nan 8.280 nan 0.000 0.641 29 P HA -0.099 nan 4.420 nan 0.000 0.225 29 P C 0.558 177.949 177.300 0.152 0.000 1.148 29 P CA 1.459 64.647 63.100 0.147 0.000 0.779 29 P CB 0.430 32.177 31.700 0.078 0.000 0.780 30 D N -1.271 119.226 120.400 0.161 0.000 2.350 30 D HA 0.096 4.736 4.640 0.000 0.000 0.213 30 D C 0.730 177.072 176.300 0.070 0.000 1.031 30 D CA 0.329 54.393 54.000 0.107 0.000 0.861 30 D CB 0.242 41.096 40.800 0.091 0.000 0.926 30 D HN 0.227 nan 8.370 nan 0.000 0.520 31 L N 2.160 123.434 121.223 0.084 0.000 2.343 31 L HA 0.388 4.728 4.340 0.000 0.000 0.275 31 L C -2.214 174.524 176.870 -0.220 0.000 1.056 31 L CA -1.873 52.891 54.840 -0.127 0.000 0.804 31 L CB 1.063 42.936 42.059 -0.311 0.000 1.203 31 L HN -0.267 nan 8.230 nan 0.000 0.440 32 P HA 0.391 nan 4.420 nan 0.000 0.293 32 P C -1.330 175.731 177.300 -0.397 0.000 1.300 32 P CA -0.123 62.853 63.100 -0.207 0.000 0.792 32 P CB 0.706 32.332 31.700 -0.123 0.000 0.925 33 F N 3.176 123.166 119.950 0.067 0.000 2.563 33 F HA 0.592 5.119 4.527 0.000 0.000 0.316 33 F C 0.648 176.480 175.800 0.054 0.000 1.076 33 F CA -0.893 57.149 58.000 0.070 0.000 0.921 33 F CB 2.031 41.125 39.000 0.157 0.000 1.209 33 F HN 0.228 nan 8.300 nan 0.000 0.462 34 I N 0.147 120.845 120.570 0.214 0.000 2.894 34 I HA 1.015 5.185 4.170 0.000 0.000 0.302 34 I C -1.386 174.801 176.117 0.117 0.000 1.188 34 I CA -0.985 60.395 61.300 0.134 0.000 1.014 34 I CB 2.185 40.229 38.000 0.073 0.000 1.242 34 I HN 0.639 nan 8.210 nan 0.000 0.430 35 A N 2.533 125.408 122.820 0.093 0.000 2.556 35 A HA 0.870 5.190 4.320 0.000 0.000 0.294 35 A C -1.112 176.519 177.584 0.077 0.000 1.091 35 A CA -0.660 51.421 52.037 0.074 0.000 0.704 35 A CB 2.016 21.057 19.000 0.068 0.000 1.300 35 A HN 0.756 nan 8.150 nan 0.000 0.406 36 S N -0.518 115.232 115.700 0.085 0.000 2.619 36 S HA 0.640 5.110 4.470 0.000 0.000 0.280 36 S C -0.251 174.401 174.600 0.086 0.000 1.150 36 S CA 0.164 58.454 58.200 0.150 0.000 0.978 36 S CB 1.157 64.501 63.200 0.241 0.000 1.041 36 S HN 1.750 nan 8.310 nan 0.000 0.485 37 G N 3.547 112.381 108.800 0.056 0.000 2.335 37 G HA2 0.502 4.462 3.960 0.000 0.000 0.316 37 G HA3 0.502 4.462 3.960 0.000 0.000 0.316 37 G C 0.636 175.405 174.900 -0.219 0.000 1.129 37 G CA -0.676 44.389 45.100 -0.058 0.000 0.899 37 G HN 0.758 nan 8.290 nan 0.000 0.448 38 L N 2.390 123.413 121.223 -0.333 0.000 2.217 38 L HA 0.133 4.473 4.340 0.000 0.000 0.211 38 L C 2.026 178.802 176.870 -0.157 0.000 1.107 38 L CA 0.864 55.444 54.840 -0.433 0.000 0.783 38 L CB -0.229 41.654 42.059 -0.295 0.000 0.919 38 L HN 0.819 nan 8.230 nan 0.000 0.442 39 G N 1.170 109.918 108.800 -0.086 0.000 2.289 39 G HA2 -0.261 3.699 3.960 0.000 0.000 0.280 39 G HA3 -0.261 3.699 3.960 0.000 0.000 0.280 39 G C -0.013 174.867 174.900 -0.033 0.000 1.089 39 G CA -0.362 44.718 45.100 -0.033 0.000 0.939 39 G HN 0.177 nan 8.290 nan 0.000 0.499 40 L N -0.075 121.121 121.223 -0.046 0.000 2.433 40 L HA 0.428 4.768 4.340 0.000 0.000 0.275 40 L C 1.744 178.594 176.870 -0.034 0.000 1.128 40 L CA 1.366 56.180 54.840 -0.042 0.000 0.875 40 L CB 0.661 42.690 42.059 -0.050 0.000 1.171 40 L HN 1.086 nan 8.230 nan 0.000 0.463 41 G N 1.971 110.752 108.800 -0.031 0.000 2.399 41 G HA2 -0.335 3.625 3.960 0.000 0.000 0.216 41 G HA3 -0.335 3.625 3.960 0.000 0.000 0.216 41 G C 0.968 175.856 174.900 -0.019 0.000 1.096 41 G CA 0.528 45.612 45.100 -0.027 0.000 0.650 41 G HN 0.574 nan 8.290 nan 0.000 0.512 42 S N -0.381 115.311 115.700 -0.014 0.000 2.297 42 S HA 0.291 4.761 4.470 0.000 0.000 0.200 42 S C 1.281 175.880 174.600 -0.002 0.000 1.011 42 S CA 1.457 59.653 58.200 -0.007 0.000 0.938 42 S CB -0.191 63.007 63.200 -0.003 0.000 0.924 42 S HN 1.042 nan 8.310 nan 0.000 0.504 43 V N 1.791 121.707 119.914 0.003 0.000 2.174 43 V HA 0.584 4.705 4.120 0.000 0.000 0.259 43 V C -0.217 175.886 176.094 0.015 0.000 1.261 43 V CA -0.134 62.175 62.300 0.017 0.000 1.137 43 V CB -0.415 31.431 31.823 0.038 0.000 1.290 43 V HN 0.504 nan 8.190 nan 0.000 0.486 44 T N 3.957 118.514 114.554 0.005 0.000 3.874 44 T HA 0.225 4.575 4.350 0.000 0.000 0.430 44 T C -2.955 171.738 174.700 -0.012 0.000 1.090 44 T CA -0.625 61.475 62.100 0.002 0.000 1.046 44 T CB 1.308 70.172 68.868 -0.005 0.000 1.313 44 T HN 0.394 nan 8.240 nan 0.000 0.431 45 P HA 0.172 nan 4.420 nan 0.000 0.270 45 P C 0.792 178.068 177.300 -0.041 0.000 1.221 45 P CA -0.004 63.077 63.100 -0.031 0.000 0.788 45 P CB 0.566 32.242 31.700 -0.039 0.000 0.904 46 E N 0.002 120.171 120.200 -0.053 0.000 2.371 46 E HA 0.047 4.397 4.350 0.000 0.000 0.194 46 E C 1.233 177.790 176.600 -0.072 0.000 1.012 46 E CA 0.317 56.682 56.400 -0.057 0.000 0.860 46 E CB -0.308 29.358 29.700 -0.058 0.000 0.811 46 E HN 0.556 nan 8.360 nan 0.000 0.502 47 G N 1.085 109.818 108.800 -0.111 0.000 2.606 47 G HA2 0.089 4.049 3.960 0.000 0.000 0.252 47 G HA3 0.089 4.049 3.960 0.000 0.000 0.252 47 G C 0.627 175.423 174.900 -0.173 0.000 1.206 47 G CA -0.254 44.722 45.100 -0.207 0.000 0.861 47 G HN 0.213 nan 8.290 nan 0.000 0.561 48 Y N -1.013 119.295 120.300 0.013 0.000 2.151 48 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 48 Y C 2.026 177.976 175.900 0.083 0.000 1.166 48 Y CA 1.665 59.794 58.100 0.049 0.000 1.163 48 Y CB -0.351 38.142 38.460 0.055 0.000 0.974 48 Y HN 0.361 nan 8.280 nan 0.000 0.511 49 D N 1.005 121.348 120.400 -0.095 0.000 2.117 49 D HA -0.145 4.495 4.640 0.000 0.000 0.197 49 D C 2.325 178.651 176.300 0.044 0.000 0.987 49 D CA 1.628 55.670 54.000 0.070 0.000 0.829 49 D CB -0.295 40.478 40.800 -0.045 0.000 0.961 49 D HN 0.545 nan 8.370 nan 0.000 0.460 50 A N 0.633 123.441 122.820 -0.020 0.000 1.929 50 A HA -0.082 4.238 4.320 0.000 0.000 0.216 50 A C 2.542 180.149 177.584 0.039 0.000 1.176 50 A CA 0.835 52.873 52.037 0.003 0.000 0.628 50 A CB -0.575 18.409 19.000 -0.026 0.000 0.816 50 A HN 0.117 nan 8.150 nan 0.000 0.444 51 V N 0.244 120.191 119.914 0.054 0.000 2.307 51 V HA -0.261 3.859 4.120 0.000 0.000 0.245 51 V C 2.415 178.581 176.094 0.119 0.000 1.045 51 V CA 2.056 64.405 62.300 0.081 0.000 1.024 51 V CB -0.681 31.198 31.823 0.094 0.000 0.651 51 V HN 0.569 nan 8.190 nan 0.000 0.449 52 I N 0.063 120.732 120.570 0.165 0.000 2.226 52 I HA -0.261 3.909 4.170 0.000 0.000 0.245 52 I C 2.631 178.801 176.117 0.090 0.000 1.100 52 I CA 2.007 63.394 61.300 0.144 0.000 1.374 52 I CB -0.381 37.719 38.000 0.167 0.000 1.057 52 I HN 0.428 nan 8.210 nan 0.000 0.413 53 E N 0.468 120.718 120.200 0.084 0.000 2.110 53 E HA -0.229 4.121 4.350 0.000 0.000 0.193 53 E C 2.265 178.912 176.600 0.078 0.000 0.988 53 E CA 1.473 57.912 56.400 0.064 0.000 0.804 53 E CB 0.045 29.776 29.700 0.052 0.000 0.745 53 E HN 0.312 nan 8.360 nan 0.000 0.458 54 S N -0.444 115.312 115.700 0.094 0.000 2.356 54 S HA -0.113 4.357 4.470 0.000 0.000 0.223 54 S C 1.973 176.684 174.600 0.186 0.000 1.032 54 S CA 1.048 59.337 58.200 0.150 0.000 1.005 54 S CB -0.115 63.143 63.200 0.097 0.000 0.867 54 S HN 0.220 nan 8.310 nan 0.000 0.449 55 V N 1.328 121.304 119.914 0.103 0.000 2.287 55 V HA -0.146 3.974 4.120 0.000 0.000 0.248 55 V C 2.337 178.484 176.094 0.088 0.000 1.053 55 V CA 1.757 64.105 62.300 0.081 0.000 1.027 55 V CB -0.652 31.203 31.823 0.054 0.000 0.646 55 V HN 0.366 nan 8.190 nan 0.000 0.447 56 V N 0.369 120.323 119.914 0.066 0.000 2.295 56 V HA -0.271 3.849 4.120 0.000 0.000 0.246 56 V C 2.405 178.526 176.094 0.045 0.000 1.049 56 V CA 2.279 64.604 62.300 0.041 0.000 1.024 56 V CB -0.736 31.102 31.823 0.024 0.000 0.648 56 V HN 0.651 nan 8.190 nan 0.000 0.447 57 D N -0.258 120.176 120.400 0.056 0.000 2.106 57 D HA -0.250 4.390 4.640 0.000 0.000 0.191 57 D C 2.083 178.360 176.300 -0.040 0.000 0.997 57 D CA 1.935 55.937 54.000 0.003 0.000 0.834 57 D CB -0.316 40.492 40.800 0.014 0.000 0.956 57 D HN 0.596 nan 8.370 nan 0.000 0.448 58 H N -0.496 118.576 119.070 0.003 0.000 2.423 58 H HA 0.045 4.601 4.556 0.000 0.000 0.297 58 H C 1.995 177.322 175.328 -0.002 0.000 1.075 58 H CA 1.011 57.061 56.048 0.002 0.000 1.342 58 H CB -0.016 29.749 29.762 0.005 0.000 1.395 58 H HN 0.239 nan 8.280 nan 0.000 0.530 59 A N 1.704 124.585 122.820 0.101 0.000 1.883 59 A HA -0.216 4.104 4.320 0.000 0.000 0.217 59 A C 2.463 180.056 177.584 0.014 0.000 1.186 59 A CA 1.458 53.521 52.037 0.043 0.000 0.624 59 A CB -0.468 18.547 19.000 0.025 0.000 0.822 59 A HN 0.325 nan 8.150 nan 0.000 0.444 60 R N -0.846 119.654 120.500 0.000 0.000 2.096 60 R HA -0.098 4.242 4.340 0.000 0.000 0.235 60 R C 2.474 178.757 176.300 -0.028 0.000 1.127 60 R CA 1.423 57.513 56.100 -0.017 0.000 0.968 60 R CB -0.307 29.978 30.300 -0.025 0.000 0.861 60 R HN 0.520 nan 8.270 nan 0.000 0.440 61 R N 0.582 121.055 120.500 -0.045 0.000 2.073 61 R HA -0.107 4.233 4.340 0.000 0.000 0.234 61 R C 2.370 178.660 176.300 -0.017 0.000 1.134 61 R CA 1.300 57.368 56.100 -0.053 0.000 0.952 61 R CB -0.456 29.780 30.300 -0.107 0.000 0.850 61 R HN 0.206 nan 8.270 nan 0.000 0.433 62 L N 0.799 122.025 121.223 0.005 0.000 2.083 62 L HA -0.205 4.135 4.340 0.000 0.000 0.209 62 L C 2.939 179.808 176.870 -0.002 0.000 1.083 62 L CA 1.113 55.960 54.840 0.012 0.000 0.752 62 L CB -0.538 41.535 42.059 0.024 0.000 0.899 62 L HN 0.283 nan 8.230 nan 0.000 0.433 63 Q N 1.331 121.126 119.800 -0.007 0.000 2.050 63 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 63 Q C 2.042 178.033 176.000 -0.015 0.000 0.980 63 Q CA 1.822 57.617 55.803 -0.013 0.000 0.840 63 Q CB -0.016 28.713 28.738 -0.015 0.000 0.898 63 Q HN 0.472 nan 8.270 nan 0.000 0.424 64 K N 0.086 120.477 120.400 -0.016 0.000 2.209 64 K HA -0.149 4.171 4.320 0.000 0.000 0.204 64 K C 2.110 178.702 176.600 -0.013 0.000 1.048 64 K CA 1.390 57.667 56.287 -0.017 0.000 0.940 64 K CB -0.023 32.465 32.500 -0.021 0.000 0.729 64 K HN 0.349 nan 8.250 nan 0.000 0.451 65 Q N -0.653 119.141 119.800 -0.010 0.000 2.451 65 Q HA 0.055 4.396 4.340 0.000 0.000 0.206 65 Q C 0.681 176.676 176.000 -0.009 0.000 0.947 65 Q CA 0.563 56.363 55.803 -0.005 0.000 0.937 65 Q CB 0.757 29.497 28.738 0.003 0.000 1.025 65 Q HN 0.543 nan 8.270 nan 0.000 0.511 66 G N 0.365 109.157 108.800 -0.014 0.000 2.148 66 G HA2 -0.206 3.754 3.960 0.000 0.000 0.203 66 G HA3 -0.206 3.754 3.960 0.000 0.000 0.203 66 G C 0.136 175.020 174.900 -0.026 0.000 0.993 66 G CA -0.205 44.883 45.100 -0.019 0.000 0.661 66 G HN 0.463 nan 8.290 nan 0.000 0.518 67 A N 0.114 122.920 122.820 -0.023 0.000 2.462 67 A HA 0.775 5.096 4.320 0.000 0.000 0.243 67 A C 1.576 179.137 177.584 -0.038 0.000 1.076 67 A CA 1.082 53.100 52.037 -0.031 0.000 0.773 67 A CB 0.711 19.700 19.000 -0.019 0.000 1.010 67 A HN 1.724 nan 8.150 nan 0.000 0.493 68 A N 2.115 124.904 122.820 -0.051 0.000 2.081 68 A HA 0.464 4.784 4.320 0.000 0.000 0.214 68 A C 0.632 178.187 177.584 -0.049 0.000 1.158 68 A CA 0.987 52.993 52.037 -0.051 0.000 0.724 68 A CB 0.061 19.023 19.000 -0.064 0.000 0.826 68 A HN 0.943 nan 8.150 nan 0.000 0.463 69 V N -0.394 119.489 119.914 -0.050 0.000 2.971 69 V HA 0.436 4.556 4.120 0.000 0.000 0.309 69 V C -1.332 174.741 176.094 -0.036 0.000 1.130 69 V CA -0.578 61.693 62.300 -0.047 0.000 0.964 69 V CB 2.292 34.078 31.823 -0.062 0.000 1.029 69 V HN -0.009 nan 8.190 nan 0.000 0.427 70 V N 2.772 122.668 119.914 -0.031 0.000 2.487 70 V HA 0.644 4.765 4.120 0.000 0.000 0.298 70 V C -0.140 175.936 176.094 -0.031 0.000 1.028 70 V CA -0.381 61.905 62.300 -0.023 0.000 0.860 70 V CB 1.979 33.795 31.823 -0.012 0.000 0.991 70 V HN 0.845 nan 8.190 nan 0.000 0.427 71 S N 4.374 120.052 115.700 -0.038 0.000 2.473 71 S HA 0.623 5.093 4.470 0.000 0.000 0.307 71 S C -0.850 173.723 174.600 -0.045 0.000 1.094 71 S CA -0.586 57.585 58.200 -0.048 0.000 1.070 71 S CB 1.266 64.423 63.200 -0.071 0.000 1.019 71 S HN 0.650 nan 8.310 nan 0.000 0.480 72 L N 6.190 127.390 121.223 -0.037 0.000 2.363 72 L HA 0.458 4.798 4.340 0.000 0.000 0.286 72 L C -0.074 176.776 176.870 -0.034 0.000 1.106 72 L CA 0.480 55.302 54.840 -0.029 0.000 0.859 72 L CB 0.229 42.275 42.059 -0.021 0.000 1.223 72 L HN 0.712 nan 8.230 nan 0.000 0.446 73 M N 5.207 124.786 119.600 -0.035 0.000 3.252 73 M HA 0.396 4.876 4.480 0.000 0.000 0.252 73 M C 0.362 176.665 176.300 0.005 0.000 1.162 73 M CA -0.053 55.232 55.300 -0.025 0.000 1.063 73 M CB 0.015 32.578 32.600 -0.062 0.000 1.238 73 M HN 0.659 nan 8.290 nan 0.000 0.564 74 G N -0.026 108.780 108.800 0.010 0.000 2.530 74 G HA2 0.467 4.427 3.960 0.000 0.000 0.316 74 G HA3 0.467 4.427 3.960 0.000 0.000 0.316 74 G C 0.567 175.499 174.900 0.053 0.000 1.298 74 G CA -0.286 44.828 45.100 0.022 0.000 0.948 74 G HN 0.346 nan 8.290 nan 0.000 0.486 75 T N 1.645 116.243 114.554 0.073 0.000 2.674 75 T HA -0.149 4.201 4.350 0.000 0.000 0.265 75 T C 2.735 177.515 174.700 0.133 0.000 1.039 75 T CA 1.894 64.083 62.100 0.148 0.000 1.150 75 T CB -0.115 68.764 68.868 0.020 0.000 0.864 75 T HN 0.400 nan 8.240 nan 0.000 0.427 76 S N 1.163 116.860 115.700 -0.006 0.000 2.368 76 S HA 0.082 4.552 4.470 0.000 0.000 0.224 76 S C 2.049 176.701 174.600 0.088 0.000 1.029 76 S CA 0.729 58.940 58.200 0.019 0.000 0.988 76 S CB -0.462 62.681 63.200 -0.094 0.000 0.838 76 S HN 0.318 nan 8.310 nan 0.000 0.462 77 L N 0.949 122.206 121.223 0.055 0.000 2.083 77 L HA -0.088 4.252 4.340 0.000 0.000 0.209 77 L C 2.375 179.317 176.870 0.120 0.000 1.083 77 L CA 0.947 55.843 54.840 0.093 0.000 0.752 77 L CB -0.422 41.678 42.059 0.069 0.000 0.899 77 L HN 0.275 nan 8.230 nan 0.000 0.433 78 S N -1.127 114.586 115.700 0.021 0.000 2.414 78 S HA 0.004 4.474 4.470 0.000 0.000 0.227 78 S C 1.522 175.900 174.600 -0.370 0.000 1.022 78 S CA 1.051 59.144 58.200 -0.178 0.000 0.958 78 S CB -0.004 62.978 63.200 -0.362 0.000 0.797 78 S HN 0.277 nan 8.310 nan 0.000 0.493 79 F N -1.334 118.528 119.950 -0.147 0.000 2.537 79 F HA 0.288 4.815 4.527 0.000 0.000 0.277 79 F C 1.928 177.742 175.800 0.024 0.000 1.013 79 F CA -0.366 57.461 58.000 -0.288 0.000 1.332 79 F CB -0.461 38.357 39.000 -0.304 0.000 1.108 79 F HN 0.064 nan 8.300 nan 0.000 0.679 80 Y N 1.688 122.067 120.300 0.132 0.000 2.114 80 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 80 Y C 2.161 178.085 175.900 0.041 0.000 1.165 80 Y CA 1.851 59.987 58.100 0.061 0.000 1.148 80 Y CB -0.188 38.258 38.460 -0.024 0.000 0.972 80 Y HN -0.145 nan 8.280 nan 0.000 0.504 81 R N 0.517 121.087 120.500 0.116 0.000 2.323 81 R HA 0.218 4.558 4.340 0.000 0.000 0.198 81 R C 0.574 176.912 176.300 0.063 0.000 0.988 81 R CA 0.512 56.575 56.100 -0.062 0.000 1.041 81 R CB -0.270 29.706 30.300 -0.541 0.000 0.926 81 R HN 0.525 nan 8.270 nan 0.000 0.476 82 G N -0.844 108.100 108.800 0.241 0.000 2.541 82 G HA2 -0.119 3.841 3.960 0.000 0.000 0.686 82 G HA3 -0.119 3.841 3.960 0.000 0.000 0.686 82 G C 0.271 175.363 174.900 0.320 0.000 1.286 82 G CA -0.474 44.790 45.100 0.274 0.000 0.894 82 G HN 0.093 nan 8.290 nan 0.000 0.575 83 A N -0.495 122.273 122.820 -0.088 0.000 1.929 83 A HA 0.457 4.777 4.320 0.000 0.000 0.216 83 A C 2.844 180.404 177.584 -0.039 0.000 1.176 83 A CA 2.984 54.827 52.037 -0.323 0.000 0.628 83 A CB -0.786 17.785 19.000 -0.714 0.000 0.816 83 A HN 2.404 nan 8.150 nan 0.000 0.444 84 A N -1.120 121.701 122.820 0.001 0.000 1.897 84 A HA 0.025 4.345 4.320 0.000 0.000 0.215 84 A C 2.016 179.644 177.584 0.074 0.000 1.181 84 A CA 1.405 53.455 52.037 0.022 0.000 0.620 84 A CB -0.697 18.314 19.000 0.017 0.000 0.821 84 A HN 0.634 nan 8.150 nan 0.000 0.443 85 F N 1.527 121.487 119.950 0.017 0.000 2.095 85 F HA -0.237 4.290 4.527 0.000 0.000 0.298 85 F C 2.000 177.830 175.800 0.050 0.000 1.104 85 F CA 2.118 60.137 58.000 0.033 0.000 1.232 85 F CB -0.395 38.638 39.000 0.053 0.000 0.987 85 F HN 0.360 nan 8.300 nan 0.000 0.475 86 N N 0.431 119.267 118.700 0.228 0.000 2.104 86 N HA -0.192 4.549 4.740 0.000 0.000 0.190 86 N C 1.846 177.341 175.510 -0.024 0.000 1.024 86 N CA 1.674 54.796 53.050 0.119 0.000 0.853 86 N CB -0.453 38.210 38.487 0.293 0.000 1.008 86 N HN 0.365 nan 8.380 nan 0.000 0.424 87 A N 0.258 123.071 122.820 -0.013 0.000 1.877 87 A HA 0.052 4.372 4.320 0.000 0.000 0.216 87 A C 2.364 179.893 177.584 -0.092 0.000 1.186 87 A CA 1.875 53.886 52.037 -0.044 0.000 0.620 87 A CB -1.329 17.651 19.000 -0.033 0.000 0.822 87 A HN 0.454 nan 8.150 nan 0.000 0.443 88 A N -0.695 122.043 122.820 -0.136 0.000 1.902 88 A HA -0.035 4.285 4.320 0.000 0.000 0.217 88 A C 2.130 179.579 177.584 -0.224 0.000 1.181 88 A CA 1.772 53.708 52.037 -0.168 0.000 0.623 88 A CB -0.571 18.315 19.000 -0.189 0.000 0.818 88 A HN 0.668 nan 8.150 nan 0.000 0.443 89 L N -0.408 120.604 121.223 -0.352 0.000 2.109 89 L HA -0.053 4.287 4.340 0.000 0.000 0.207 89 L C 2.402 179.176 176.870 -0.160 0.000 1.086 89 L CA 2.611 57.260 54.840 -0.318 0.000 0.760 89 L CB -1.027 40.762 42.059 -0.451 0.000 0.910 89 L HN 0.352 nan 8.230 nan 0.000 0.437 90 T N -1.049 113.430 114.554 -0.125 0.000 2.684 90 T HA -0.173 4.177 4.350 0.000 0.000 0.267 90 T C 1.966 176.627 174.700 -0.064 0.000 1.036 90 T CA 1.756 63.812 62.100 -0.074 0.000 1.148 90 T CB -0.370 68.467 68.868 -0.052 0.000 0.863 90 T HN 0.200 nan 8.240 nan 0.000 0.436 91 V N 1.695 121.567 119.914 -0.070 0.000 2.343 91 V HA -0.176 3.944 4.120 0.000 0.000 0.247 91 V C 2.868 178.930 176.094 -0.053 0.000 1.051 91 V CA 1.623 63.890 62.300 -0.056 0.000 1.036 91 V CB -1.238 30.552 31.823 -0.054 0.000 0.654 91 V HN 0.532 nan 8.190 nan 0.000 0.451 92 A N -0.407 122.372 122.820 -0.067 0.000 1.908 92 A HA -0.270 4.050 4.320 0.000 0.000 0.218 92 A C 2.256 179.817 177.584 -0.038 0.000 1.181 92 A CA 2.386 54.391 52.037 -0.053 0.000 0.627 92 A CB -0.484 18.476 19.000 -0.067 0.000 0.818 92 A HN 0.503 nan 8.150 nan 0.000 0.445 93 M N -0.653 118.922 119.600 -0.042 0.000 2.086 93 M HA -0.190 4.290 4.480 0.000 0.000 0.261 93 M C 2.344 178.630 176.300 -0.025 0.000 1.067 93 M CA 2.127 57.411 55.300 -0.027 0.000 1.116 93 M CB -0.403 32.181 32.600 -0.027 0.000 1.348 93 M HN 0.634 nan 8.290 nan 0.000 0.407 94 R N 0.051 120.533 120.500 -0.030 0.000 2.115 94 R HA -0.035 4.305 4.340 0.000 0.000 0.226 94 R C 1.655 177.940 176.300 -0.024 0.000 1.100 94 R CA 1.075 57.159 56.100 -0.027 0.000 0.980 94 R CB -0.549 29.734 30.300 -0.029 0.000 0.875 94 R HN 0.257 nan 8.270 nan 0.000 0.445 95 E N 1.310 121.496 120.200 -0.025 0.000 2.106 95 E HA -0.072 4.278 4.350 0.000 0.000 0.192 95 E C 2.076 178.665 176.600 -0.018 0.000 0.984 95 E CA 1.417 57.804 56.400 -0.021 0.000 0.806 95 E CB -0.166 29.521 29.700 -0.022 0.000 0.750 95 E HN 0.526 nan 8.360 nan 0.000 0.458 96 A N 0.186 122.995 122.820 -0.017 0.000 1.968 96 A HA -0.074 4.246 4.320 0.000 0.000 0.217 96 A C 2.292 179.868 177.584 -0.014 0.000 1.169 96 A CA 1.721 53.750 52.037 -0.013 0.000 0.638 96 A CB -0.233 18.761 19.000 -0.010 0.000 0.812 96 A HN 0.184 nan 8.150 nan 0.000 0.446 97 T N -2.475 112.070 114.554 -0.015 0.000 3.000 97 T HA 0.367 4.717 4.350 0.000 0.000 0.248 97 T C 1.337 176.026 174.700 -0.018 0.000 1.034 97 T CA 1.194 63.285 62.100 -0.016 0.000 1.060 97 T CB 0.050 68.909 68.868 -0.015 0.000 0.983 97 T HN 1.318 nan 8.240 nan 0.000 0.482 98 G N 1.487 110.276 108.800 -0.019 0.000 2.175 98 G HA2 -0.224 3.736 3.960 0.000 0.000 0.265 98 G HA3 -0.224 3.736 3.960 0.000 0.000 0.265 98 G C 0.023 174.909 174.900 -0.022 0.000 0.979 98 G CA 0.568 45.656 45.100 -0.019 0.000 0.663 98 G HN 0.528 nan 8.290 nan 0.000 0.533 99 L N -0.099 121.110 121.223 -0.023 0.000 2.330 99 L HA 0.530 4.870 4.340 0.000 0.000 0.271 99 L C -2.135 174.717 176.870 -0.029 0.000 1.013 99 L CA -2.672 52.152 54.840 -0.027 0.000 0.816 99 L CB 1.834 43.877 42.059 -0.027 0.000 1.287 99 L HN -0.203 nan 8.230 nan 0.000 0.435 100 P HA 0.054 nan 4.420 nan 0.000 0.264 100 P C -1.135 176.144 177.300 -0.036 0.000 1.193 100 P CA -0.122 62.956 63.100 -0.036 0.000 0.763 100 P CB 0.425 32.099 31.700 -0.043 0.000 0.810 101 C N 2.153 121.433 119.300 -0.034 0.000 2.634 101 C HA 0.826 5.286 4.460 0.000 0.000 0.313 101 C C 0.373 175.342 174.990 -0.034 0.000 1.198 101 C CA 0.017 59.015 59.018 -0.033 0.000 1.605 101 C CB 2.057 29.779 27.740 -0.031 0.000 2.196 101 C HN 0.586 nan 8.230 nan 0.000 0.486 102 T N 0.174 114.708 114.554 -0.034 0.000 2.754 102 T HA 0.860 5.210 4.350 0.000 0.000 0.296 102 T C -0.892 173.787 174.700 -0.034 0.000 1.205 102 T CA -0.014 62.068 62.100 -0.031 0.000 1.009 102 T CB 1.809 70.659 68.868 -0.029 0.000 1.368 102 T HN 1.001 nan 8.240 nan 0.000 0.509 103 T N -0.625 113.908 114.554 -0.036 0.000 2.864 103 T HA 0.412 4.762 4.350 0.000 0.000 0.299 103 T C 1.284 175.946 174.700 -0.065 0.000 1.166 103 T CA -0.622 61.443 62.100 -0.058 0.000 1.007 103 T CB 1.390 70.208 68.868 -0.083 0.000 1.219 103 T HN 0.706 nan 8.240 nan 0.000 0.506 104 M N 1.141 120.697 119.600 -0.074 0.000 2.149 104 M HA -0.075 4.405 4.480 0.000 0.000 0.261 104 M C 2.200 178.433 176.300 -0.112 0.000 1.064 104 M CA 1.954 57.240 55.300 -0.024 0.000 1.102 104 M CB -0.548 32.075 32.600 0.038 0.000 1.369 104 M HN 0.796 nan 8.290 nan 0.000 0.408 105 S N -0.265 115.165 115.700 -0.450 0.000 2.353 105 S HA -0.162 4.308 4.470 0.000 0.000 0.222 105 S C 1.706 176.149 174.600 -0.262 0.000 1.035 105 S CA 2.135 59.767 58.200 -0.948 0.000 1.025 105 S CB -0.400 62.137 63.200 -1.104 0.000 0.902 105 S HN 0.622 nan 8.310 nan 0.000 0.440 106 T N 2.093 116.592 114.554 -0.090 0.000 2.720 106 T HA -0.068 4.282 4.350 0.000 0.000 0.268 106 T C 1.984 176.744 174.700 0.101 0.000 1.037 106 T CA 1.296 63.428 62.100 0.055 0.000 1.144 106 T CB -0.634 68.257 68.868 0.037 0.000 0.864 106 T HN 0.489 nan 8.240 nan 0.000 0.444 107 A N 0.919 123.796 122.820 0.096 0.000 1.883 107 A HA -0.091 4.229 4.320 0.000 0.000 0.217 107 A C 2.596 180.332 177.584 0.252 0.000 1.186 107 A CA 1.568 53.730 52.037 0.208 0.000 0.624 107 A CB -1.115 18.008 19.000 0.205 0.000 0.822 107 A HN 0.357 nan 8.150 nan 0.000 0.444 108 V N 0.164 120.198 119.914 0.200 0.000 2.287 108 V HA -0.279 3.841 4.120 0.000 0.000 0.248 108 V C 2.601 178.816 176.094 0.202 0.000 1.053 108 V CA 2.090 64.522 62.300 0.221 0.000 1.027 108 V CB -0.751 31.279 31.823 0.345 0.000 0.646 108 V HN 0.588 nan 8.190 nan 0.000 0.447 109 L N -0.070 121.285 121.223 0.219 0.000 2.042 109 L HA -0.227 4.113 4.340 0.000 0.000 0.210 109 L C 2.220 179.195 176.870 0.174 0.000 1.076 109 L CA 2.197 57.158 54.840 0.203 0.000 0.749 109 L CB -0.886 41.299 42.059 0.210 0.000 0.893 109 L HN 0.453 nan 8.230 nan 0.000 0.432 110 N N -0.287 118.544 118.700 0.218 0.000 2.166 110 N HA -0.134 4.606 4.740 0.000 0.000 0.186 110 N C 1.911 177.595 175.510 0.289 0.000 1.019 110 N CA 0.931 54.152 53.050 0.285 0.000 0.856 110 N CB -0.256 38.445 38.487 0.356 0.000 0.993 110 N HN 0.370 nan 8.380 nan 0.000 0.426 111 G N 1.130 110.023 108.800 0.155 0.000 2.403 111 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 111 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 111 G C 1.494 176.298 174.900 -0.159 0.000 1.154 111 G CA 0.226 45.156 45.100 -0.283 0.000 0.784 111 G HN 0.111 nan 8.290 nan 0.000 0.538 112 L N -0.289 120.922 121.223 -0.020 0.000 2.046 112 L HA -0.018 4.323 4.340 0.000 0.000 0.208 112 L C 2.939 179.818 176.870 0.015 0.000 1.077 112 L CA 1.173 56.016 54.840 0.004 0.000 0.747 112 L CB -0.297 41.798 42.059 0.060 0.000 0.896 112 L HN 0.170 nan 8.230 nan 0.000 0.432 113 R N 0.110 120.641 120.500 0.052 0.000 2.066 113 R HA -0.154 4.186 4.340 0.000 0.000 0.232 113 R C 2.386 178.716 176.300 0.049 0.000 1.131 113 R CA 1.305 57.441 56.100 0.060 0.000 0.955 113 R CB -0.270 30.082 30.300 0.088 0.000 0.851 113 R HN 0.328 nan 8.270 nan 0.000 0.432 114 A N 0.904 123.760 122.820 0.060 0.000 1.958 114 A HA -0.162 4.158 4.320 0.000 0.000 0.221 114 A C 1.935 179.509 177.584 -0.017 0.000 1.178 114 A CA 1.405 53.470 52.037 0.047 0.000 0.642 114 A CB -0.434 18.580 19.000 0.023 0.000 0.816 114 A HN 0.377 nan 8.150 nan 0.000 0.453 115 L N -1.399 119.788 121.223 -0.059 0.000 2.628 115 L HA 0.254 4.594 4.340 0.000 0.000 0.229 115 L C 1.505 178.364 176.870 -0.019 0.000 1.137 115 L CA 0.346 55.151 54.840 -0.058 0.000 0.909 115 L CB -0.181 41.818 42.059 -0.099 0.000 1.137 115 L HN 0.576 nan 8.230 nan 0.000 0.470 116 G N 0.768 109.568 108.800 0.001 0.000 2.179 116 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 116 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 116 G C 0.150 175.060 174.900 0.017 0.000 1.010 116 G CA 0.135 45.243 45.100 0.013 0.000 0.736 116 G HN 0.148 nan 8.290 nan 0.000 0.513 117 V N 0.172 120.095 119.914 0.016 0.000 2.385 117 V HA 0.422 4.542 4.120 0.000 0.000 0.269 117 V C 1.386 177.501 176.094 0.035 0.000 1.043 117 V CA 0.112 62.428 62.300 0.026 0.000 0.906 117 V CB 1.221 33.058 31.823 0.023 0.000 0.995 117 V HN 0.445 nan 8.190 nan 0.000 0.467 118 R N 3.049 123.570 120.500 0.034 0.000 2.316 118 R HA 0.301 4.641 4.340 0.000 0.000 0.201 118 R C 0.310 176.629 176.300 0.031 0.000 0.888 118 R CA -0.070 56.050 56.100 0.034 0.000 1.041 118 R CB 0.671 30.987 30.300 0.027 0.000 1.115 118 R HN 0.510 nan 8.270 nan 0.000 0.559 119 R N 1.375 121.893 120.500 0.029 0.000 2.275 119 R HA 0.301 4.641 4.340 0.000 0.000 0.326 119 R C -1.231 175.086 176.300 0.028 0.000 0.973 119 R CA -0.269 55.843 56.100 0.020 0.000 0.854 119 R CB 2.408 32.712 30.300 0.006 0.000 1.156 119 R HN -0.140 nan 8.270 nan 0.000 0.487 120 V N 2.394 122.325 119.914 0.030 0.000 2.495 120 V HA 0.704 4.824 4.120 0.000 0.000 0.298 120 V C -0.495 175.616 176.094 0.027 0.000 1.031 120 V CA -0.541 61.783 62.300 0.040 0.000 0.871 120 V CB 1.615 33.468 31.823 0.050 0.000 0.988 120 V HN 0.857 nan 8.190 nan 0.000 0.432 121 A N 6.894 129.737 122.820 0.039 0.000 2.309 121 A HA 0.814 5.134 4.320 0.000 0.000 0.298 121 A C -0.945 176.653 177.584 0.024 0.000 1.165 121 A CA -0.512 51.538 52.037 0.023 0.000 0.821 121 A CB 0.777 19.797 19.000 0.033 0.000 1.102 121 A HN 0.810 nan 8.150 nan 0.000 0.500 122 L N 1.696 122.920 121.223 0.002 0.000 2.295 122 L HA 0.636 4.976 4.340 0.000 0.000 0.285 122 L C 0.455 177.309 176.870 -0.028 0.000 1.035 122 L CA 0.331 55.161 54.840 -0.017 0.000 0.806 122 L CB 1.703 43.745 42.059 -0.028 0.000 1.214 122 L HN 0.761 nan 8.230 nan 0.000 0.426 123 A N 1.866 124.658 122.820 -0.046 0.000 2.340 123 A HA 0.754 5.074 4.320 0.000 0.000 0.297 123 A C -0.191 177.313 177.584 -0.133 0.000 1.195 123 A CA -0.286 51.712 52.037 -0.064 0.000 0.769 123 A CB 0.891 19.868 19.000 -0.039 0.000 1.163 123 A HN 0.673 nan 8.150 nan 0.000 0.472 124 T N -1.505 112.933 114.554 -0.193 0.000 2.887 124 T HA 0.697 5.047 4.350 0.000 0.000 0.292 124 T C 0.398 174.816 174.700 -0.469 0.000 1.087 124 T CA 0.070 61.921 62.100 -0.415 0.000 1.009 124 T CB 1.814 70.411 68.868 -0.452 0.000 1.203 124 T HN 1.309 nan 8.240 nan 0.000 0.518 125 A N 0.451 122.780 122.820 -0.819 0.000 2.415 125 A HA 0.533 4.853 4.320 0.000 0.000 0.248 125 A C -0.580 176.835 177.584 -0.283 0.000 1.299 125 A CA -0.362 51.399 52.037 -0.460 0.000 0.899 125 A CB -0.660 18.147 19.000 -0.323 0.000 0.997 125 A HN 0.679 nan 8.150 nan 0.000 0.506 126 Y N -0.477 119.814 120.300 -0.014 0.000 2.587 126 Y HA 0.625 5.175 4.550 0.000 0.000 0.337 126 Y C 0.564 176.463 175.900 -0.003 0.000 1.065 126 Y CA -2.477 55.618 58.100 -0.008 0.000 1.126 126 Y CB 0.415 38.870 38.460 -0.009 0.000 1.279 126 Y HN 0.233 nan 8.280 nan 0.000 0.489 127 I N -1.557 119.125 120.570 0.186 0.000 3.079 127 I HA 0.281 4.451 4.170 0.000 0.000 0.295 127 I C 0.915 177.095 176.117 0.106 0.000 1.094 127 I CA -0.316 61.048 61.300 0.106 0.000 1.295 127 I CB 0.746 38.792 38.000 0.077 0.000 1.443 127 I HN 0.664 nan 8.210 nan 0.000 0.607 128 D N 1.245 121.687 120.400 0.070 0.000 2.144 128 D HA -0.231 4.410 4.640 0.000 0.000 0.199 128 D C 1.561 177.902 176.300 0.070 0.000 0.984 128 D CA 1.680 55.716 54.000 0.060 0.000 0.834 128 D CB 0.059 40.883 40.800 0.039 0.000 0.955 128 D HN 0.646 nan 8.370 nan 0.000 0.465 129 D N -0.367 120.081 120.400 0.080 0.000 2.158 129 D HA -0.137 4.503 4.640 0.000 0.000 0.197 129 D C 2.149 178.548 176.300 0.165 0.000 0.995 129 D CA 0.824 54.890 54.000 0.110 0.000 0.846 129 D CB 0.067 40.935 40.800 0.112 0.000 0.941 129 D HN 0.234 nan 8.370 nan 0.000 0.456 130 V N 1.673 121.681 119.914 0.156 0.000 2.346 130 V HA -0.148 3.972 4.120 0.000 0.000 0.244 130 V C 2.045 178.200 176.094 0.101 0.000 1.037 130 V CA 1.073 63.471 62.300 0.164 0.000 1.029 130 V CB -0.411 31.456 31.823 0.072 0.000 0.663 130 V HN 0.082 nan 8.190 nan 0.000 0.454 131 N N 0.390 119.158 118.700 0.113 0.000 2.137 131 N HA -0.229 4.511 4.740 0.000 0.000 0.190 131 N C 1.850 177.375 175.510 0.026 0.000 1.017 131 N CA 1.673 54.768 53.050 0.075 0.000 0.859 131 N CB -0.333 38.193 38.487 0.064 0.000 1.002 131 N HN 0.640 nan 8.380 nan 0.000 0.428 132 E N 0.553 120.767 120.200 0.022 0.000 2.085 132 E HA -0.162 4.188 4.350 0.000 0.000 0.194 132 E C 1.613 178.193 176.600 -0.034 0.000 0.994 132 E CA 0.906 57.304 56.400 -0.003 0.000 0.801 132 E CB 0.206 29.904 29.700 -0.004 0.000 0.743 132 E HN 0.108 nan 8.360 nan 0.000 0.453 133 R N 0.043 120.493 120.500 -0.082 0.000 2.115 133 R HA -0.050 4.290 4.340 0.000 0.000 0.226 133 R C 2.336 178.638 176.300 0.004 0.000 1.100 133 R CA 0.361 56.371 56.100 -0.149 0.000 0.980 133 R CB -0.649 29.330 30.300 -0.535 0.000 0.875 133 R HN 0.226 nan 8.270 nan 0.000 0.445 134 L N 0.439 121.652 121.223 -0.018 0.000 2.046 134 L HA -0.110 4.230 4.340 0.000 0.000 0.208 134 L C 2.366 179.265 176.870 0.048 0.000 1.077 134 L CA 2.041 56.831 54.840 -0.084 0.000 0.747 134 L CB -0.943 40.973 42.059 -0.239 0.000 0.896 134 L HN 0.118 nan 8.230 nan 0.000 0.432 135 A N -1.068 121.773 122.820 0.035 0.000 1.872 135 A HA -0.068 4.252 4.320 0.000 0.000 0.214 135 A C 2.480 180.117 177.584 0.089 0.000 1.187 135 A CA 1.538 53.609 52.037 0.057 0.000 0.614 135 A CB -0.973 18.041 19.000 0.023 0.000 0.826 135 A HN 0.381 nan 8.150 nan 0.000 0.442 136 A N -0.941 121.920 122.820 0.068 0.000 1.892 136 A HA -0.150 4.170 4.320 0.000 0.000 0.218 136 A C 2.089 179.745 177.584 0.120 0.000 1.188 136 A CA 1.732 53.804 52.037 0.059 0.000 0.631 136 A CB -0.847 18.160 19.000 0.011 0.000 0.822 136 A HN 0.710 nan 8.150 nan 0.000 0.447 137 F N 0.551 120.537 119.950 0.059 0.000 2.095 137 F HA -0.204 4.323 4.527 0.000 0.000 0.298 137 F C 1.986 177.860 175.800 0.124 0.000 1.104 137 F CA 1.986 60.060 58.000 0.122 0.000 1.232 137 F CB -0.194 38.975 39.000 0.283 0.000 0.987 137 F HN 0.161 nan 8.300 nan 0.000 0.475 138 L N -0.065 121.431 121.223 0.454 0.000 2.046 138 L HA -0.230 4.110 4.340 0.000 0.000 0.208 138 L C 2.826 179.762 176.870 0.111 0.000 1.077 138 L CA 1.144 56.167 54.840 0.305 0.000 0.747 138 L CB -1.266 40.931 42.059 0.231 0.000 0.896 138 L HN 0.271 nan 8.230 nan 0.000 0.432 139 A N -0.170 122.695 122.820 0.075 0.000 1.940 139 A HA -0.230 4.090 4.320 0.000 0.000 0.219 139 A C 2.147 179.717 177.584 -0.024 0.000 1.176 139 A CA 1.697 53.747 52.037 0.022 0.000 0.631 139 A CB -0.419 18.591 19.000 0.017 0.000 0.814 139 A HN 0.455 nan 8.150 nan 0.000 0.446 140 E N -0.434 119.721 120.200 -0.074 0.000 2.274 140 E HA -0.084 4.266 4.350 0.000 0.000 0.194 140 E C 0.716 177.224 176.600 -0.153 0.000 0.996 140 E CA 0.675 56.994 56.400 -0.135 0.000 0.840 140 E CB 0.082 29.646 29.700 -0.227 0.000 0.772 140 E HN 0.530 nan 8.360 nan 0.000 0.491 141 E N -0.194 119.919 120.200 -0.146 0.000 2.437 141 E HA 0.129 4.479 4.350 0.000 0.000 0.195 141 E C -0.000 176.586 176.600 -0.023 0.000 1.029 141 E CA -0.138 56.201 56.400 -0.102 0.000 0.948 141 E CB 0.971 30.607 29.700 -0.107 0.000 1.082 141 E HN -0.015 nan 8.360 nan 0.000 0.456 142 S N -0.412 115.277 115.700 -0.019 0.000 2.857 142 S HA -0.163 4.307 4.470 0.000 0.000 0.268 142 S C 0.539 175.149 174.600 0.017 0.000 1.297 142 S CA 0.436 58.635 58.200 -0.002 0.000 1.280 142 S CB -1.355 61.844 63.200 -0.002 0.000 1.562 142 S HN 0.305 nan 8.310 nan 0.000 0.661 143 L N 1.118 122.362 121.223 0.034 0.000 2.456 143 L HA 0.510 4.850 4.340 0.000 0.000 0.257 143 L C 0.451 177.343 176.870 0.036 0.000 1.162 143 L CA -0.631 54.237 54.840 0.046 0.000 0.808 143 L CB 0.610 42.715 42.059 0.077 0.000 1.136 143 L HN 0.019 nan 8.230 nan 0.000 0.466 144 V N 2.072 122.005 119.914 0.032 0.000 2.313 144 V HA 0.266 4.386 4.120 0.000 0.000 0.278 144 V C -2.189 173.917 176.094 0.022 0.000 1.017 144 V CA -1.545 60.767 62.300 0.021 0.000 0.823 144 V CB 1.091 32.919 31.823 0.009 0.000 1.010 144 V HN 0.574 nan 8.190 nan 0.000 0.443 145 P HA 0.202 nan 4.420 nan 0.000 0.282 145 P C 0.402 177.703 177.300 0.002 0.000 1.274 145 P CA 0.074 63.186 63.100 0.020 0.000 0.770 145 P CB 1.711 33.428 31.700 0.028 0.000 0.867 146 T N 1.533 116.081 114.554 -0.009 0.000 3.057 146 T HA 0.349 4.699 4.350 0.000 0.000 0.254 146 T C 0.710 175.388 174.700 -0.035 0.000 1.094 146 T CA 0.963 63.044 62.100 -0.030 0.000 1.088 146 T CB -0.173 68.668 68.868 -0.045 0.000 0.934 146 T HN 0.763 nan 8.240 nan 0.000 0.497 150 S N 0.939 116.615 115.700 -0.041 0.000 2.627 150 S HA 0.627 5.097 4.470 0.000 0.000 0.283 150 S C -0.775 173.796 174.600 -0.048 0.000 1.127 150 S CA -1.020 57.141 58.200 -0.065 0.000 0.863 150 S CB 1.727 64.888 63.200 -0.065 0.000 1.121 150 S HN 0.244 nan 8.310 nan 0.000 0.479 151 L N 1.919 123.106 121.223 -0.060 0.000 2.380 151 L HA 0.444 4.784 4.340 0.000 0.000 0.273 151 L C 1.426 178.281 176.870 -0.025 0.000 1.138 151 L CA 0.480 55.296 54.840 -0.041 0.000 0.832 151 L CB 0.538 42.567 42.059 -0.049 0.000 1.124 151 L HN 1.159 nan 8.230 nan 0.000 0.454 152 G N 4.650 113.441 108.800 -0.015 0.000 3.314 152 G HA2 0.128 4.088 3.960 0.000 0.000 0.238 152 G HA3 0.128 4.088 3.960 0.000 0.000 0.238 152 G C 0.746 175.643 174.900 -0.004 0.000 1.184 152 G CA -0.317 44.779 45.100 -0.006 0.000 0.806 152 G HN 0.526 nan 8.290 nan 0.000 0.536 153 I N 1.974 122.539 120.570 -0.008 0.000 2.752 153 I HA -0.054 4.116 4.170 0.000 0.000 0.289 153 I C 2.142 178.259 176.117 0.000 0.000 1.197 153 I CA 0.458 61.755 61.300 -0.005 0.000 1.432 153 I CB 1.212 39.207 38.000 -0.009 0.000 1.359 153 I HN 0.211 nan 8.210 nan 0.000 0.571 154 T N 1.884 116.438 114.554 0.001 0.000 2.939 154 T HA 0.064 4.414 4.350 0.000 0.000 0.254 154 T C 1.013 175.716 174.700 0.005 0.000 1.041 154 T CA 0.314 62.416 62.100 0.004 0.000 1.142 154 T CB -0.211 68.659 68.868 0.003 0.000 0.874 154 T HN 0.657 nan 8.240 nan 0.000 0.452 155 G N 1.005 109.807 108.800 0.003 0.000 2.403 155 G HA2 0.429 4.389 3.960 0.000 0.000 0.259 155 G HA3 0.429 4.389 3.960 0.000 0.000 0.259 155 G C 0.940 175.843 174.900 0.005 0.000 1.244 155 G CA -0.216 44.886 45.100 0.003 0.000 0.849 155 G HN 0.176 nan 8.290 nan 0.000 0.532 156 V N 1.773 121.691 119.914 0.006 0.000 2.407 156 V HA -0.130 3.990 4.120 0.000 0.000 0.248 156 V C 2.737 178.835 176.094 0.007 0.000 1.055 156 V CA 2.688 64.993 62.300 0.009 0.000 1.049 156 V CB -0.196 31.632 31.823 0.009 0.000 0.662 156 V HN 0.902 nan 8.190 nan 0.000 0.455 157 E N 1.049 121.252 120.200 0.004 0.000 2.072 157 E HA -0.138 4.212 4.350 0.000 0.000 0.190 157 E C 2.176 178.776 176.600 0.000 0.000 0.982 157 E CA 1.693 58.094 56.400 0.002 0.000 0.803 157 E CB -0.968 28.733 29.700 0.001 0.000 0.755 157 E HN 0.574 nan 8.360 nan 0.000 0.453 158 A N 1.710 124.530 122.820 -0.000 0.000 1.940 158 A HA -0.115 4.205 4.320 0.000 0.000 0.219 158 A C 2.384 179.966 177.584 -0.004 0.000 1.176 158 A CA 1.983 54.019 52.037 -0.003 0.000 0.631 158 A CB -0.480 18.519 19.000 -0.003 0.000 0.814 158 A HN 0.178 nan 8.150 nan 0.000 0.446 159 M N -0.578 119.021 119.600 -0.002 0.000 2.117 159 M HA -0.119 4.361 4.480 0.000 0.000 0.262 159 M C 2.401 178.699 176.300 -0.003 0.000 1.065 159 M CA 1.649 56.947 55.300 -0.003 0.000 1.114 159 M CB -1.218 31.385 32.600 0.005 0.000 1.361 159 M HN 0.492 nan 8.290 nan 0.000 0.408 160 A N -0.850 121.970 122.820 0.001 0.000 2.119 160 A HA -0.063 4.258 4.320 0.000 0.000 0.217 160 A C 2.115 179.696 177.584 -0.005 0.000 1.153 160 A CA 0.907 52.944 52.037 0.000 0.000 0.692 160 A CB -0.416 18.587 19.000 0.004 0.000 0.799 160 A HN 0.440 nan 8.150 nan 0.000 0.458 161 R N -0.662 119.834 120.500 -0.007 0.000 2.362 161 R HA 0.203 4.543 4.340 0.000 0.000 0.227 161 R C -0.400 175.894 176.300 -0.011 0.000 0.905 161 R CA -0.185 55.910 56.100 -0.008 0.000 1.067 161 R CB 0.282 30.578 30.300 -0.007 0.000 1.078 161 R HN 0.282 nan 8.270 nan 0.000 0.516 162 V N 3.410 123.316 119.914 -0.014 0.000 2.617 162 V HA -0.112 4.008 4.120 0.000 0.000 0.304 162 V C 0.334 176.417 176.094 -0.018 0.000 1.040 162 V CA 0.355 62.644 62.300 -0.017 0.000 1.149 162 V CB 0.438 32.247 31.823 -0.024 0.000 0.914 162 V HN 0.323 nan 8.190 nan 0.000 0.487 163 D N 3.054 123.444 120.400 -0.016 0.000 2.549 163 D HA 0.251 4.891 4.640 0.000 0.000 0.270 163 D C 1.061 177.352 176.300 -0.016 0.000 1.181 163 D CA -0.350 53.641 54.000 -0.015 0.000 1.070 163 D CB 0.577 41.369 40.800 -0.013 0.000 1.154 163 D HN 0.335 nan 8.370 nan 0.000 0.602 164 T N -0.472 114.075 114.554 -0.013 0.000 2.746 164 T HA -0.078 4.272 4.350 0.000 0.000 0.267 164 T C 1.849 176.541 174.700 -0.013 0.000 1.039 164 T CA 2.037 64.130 62.100 -0.011 0.000 1.142 164 T CB -0.578 68.287 68.868 -0.006 0.000 0.866 164 T HN 0.590 nan 8.240 nan 0.000 0.444 165 A N 1.270 124.083 122.820 -0.012 0.000 1.930 165 A HA -0.087 4.233 4.320 0.000 0.000 0.217 165 A C 2.552 180.128 177.584 -0.014 0.000 1.175 165 A CA 1.868 53.898 52.037 -0.013 0.000 0.627 165 A CB -1.188 17.805 19.000 -0.012 0.000 0.815 165 A HN 0.464 nan 8.150 nan 0.000 0.443 166 T N 0.631 115.176 114.554 -0.015 0.000 2.684 166 T HA -0.112 4.238 4.350 0.000 0.000 0.267 166 T C 1.798 176.485 174.700 -0.020 0.000 1.036 166 T CA 1.521 63.611 62.100 -0.017 0.000 1.148 166 T CB -0.381 68.476 68.868 -0.018 0.000 0.863 166 T HN 0.382 nan 8.240 nan 0.000 0.436 167 L N 0.656 121.866 121.223 -0.022 0.000 2.056 167 L HA -0.079 4.261 4.340 0.000 0.000 0.207 167 L C 2.682 179.540 176.870 -0.020 0.000 1.078 167 L CA 0.854 55.679 54.840 -0.025 0.000 0.749 167 L CB -0.730 41.315 42.059 -0.024 0.000 0.901 167 L HN 0.155 nan 8.230 nan 0.000 0.433 168 V N 0.094 119.998 119.914 -0.017 0.000 2.287 168 V HA -0.344 3.776 4.120 0.000 0.000 0.248 168 V C 2.154 178.240 176.094 -0.014 0.000 1.053 168 V CA 2.301 64.591 62.300 -0.017 0.000 1.027 168 V CB -0.516 31.295 31.823 -0.019 0.000 0.646 168 V HN 0.472 nan 8.190 nan 0.000 0.447 169 D N -0.629 119.764 120.400 -0.012 0.000 2.178 169 D HA -0.146 4.494 4.640 0.000 0.000 0.201 169 D C 2.085 178.384 176.300 -0.002 0.000 0.980 169 D CA 0.791 54.788 54.000 -0.006 0.000 0.842 169 D CB -0.094 40.702 40.800 -0.006 0.000 0.948 169 D HN 0.321 nan 8.370 nan 0.000 0.472 170 L N -0.109 121.109 121.223 -0.010 0.000 2.017 170 L HA -0.201 4.139 4.340 0.000 0.000 0.208 170 L C 2.047 178.919 176.870 0.003 0.000 1.073 170 L CA 1.348 56.182 54.840 -0.011 0.000 0.745 170 L CB -0.511 41.531 42.059 -0.029 0.000 0.894 170 L HN 0.287 nan 8.230 nan 0.000 0.432 171 C N -0.932 118.370 119.300 0.003 0.000 2.413 171 C HA -0.170 4.290 4.460 0.000 0.000 0.276 171 C C 2.798 177.823 174.990 0.059 0.000 1.248 171 C CA 0.817 59.848 59.018 0.023 0.000 1.742 171 C CB -0.821 26.921 27.740 0.002 0.000 2.017 171 C HN 0.459 nan 8.230 nan 0.000 0.481 172 V N 1.265 121.200 119.914 0.036 0.000 2.295 172 V HA -0.238 3.882 4.120 0.000 0.000 0.246 172 V C 2.650 178.804 176.094 0.099 0.000 1.049 172 V CA 2.397 64.732 62.300 0.059 0.000 1.024 172 V CB -0.758 31.077 31.823 0.020 0.000 0.648 172 V HN 0.592 nan 8.190 nan 0.000 0.447 173 R N 0.768 121.303 120.500 0.057 0.000 2.096 173 R HA -0.132 4.208 4.340 0.000 0.000 0.235 173 R C 2.182 178.513 176.300 0.052 0.000 1.127 173 R CA 1.827 57.955 56.100 0.047 0.000 0.968 173 R CB -0.554 29.758 30.300 0.020 0.000 0.861 173 R HN 0.421 nan 8.270 nan 0.000 0.440 174 A N 0.444 123.298 122.820 0.057 0.000 1.902 174 A HA -0.155 4.165 4.320 0.000 0.000 0.217 174 A C 2.060 179.682 177.584 0.063 0.000 1.181 174 A CA 1.305 53.368 52.037 0.044 0.000 0.623 174 A CB -0.832 18.193 19.000 0.041 0.000 0.818 174 A HN 0.545 nan 8.150 nan 0.000 0.443 175 F N 1.549 121.490 119.950 -0.015 0.000 2.113 175 F HA -0.180 4.347 4.527 0.000 0.000 0.297 175 F C 2.489 178.283 175.800 -0.010 0.000 1.103 175 F CA 2.077 60.070 58.000 -0.012 0.000 1.248 175 F CB -0.195 38.798 39.000 -0.011 0.000 0.999 175 F HN 0.512 nan 8.300 nan 0.000 0.475 176 E N 0.186 120.482 120.200 0.159 0.000 2.268 176 E HA -0.135 4.215 4.350 0.000 0.000 0.195 176 E C 1.963 178.534 176.600 -0.049 0.000 0.995 176 E CA 0.922 57.355 56.400 0.055 0.000 0.836 176 E CB -0.553 29.207 29.700 0.102 0.000 0.763 176 E HN 0.415 nan 8.360 nan 0.000 0.491 177 A N 1.234 124.025 122.820 -0.048 0.000 2.119 177 A HA 0.346 4.666 4.320 0.000 0.000 0.216 177 A C 1.602 179.121 177.584 -0.109 0.000 1.152 177 A CA 0.778 52.778 52.037 -0.061 0.000 0.708 177 A CB 0.106 19.084 19.000 -0.035 0.000 0.805 177 A HN 0.332 nan 8.150 nan 0.000 0.460 178 A N -0.235 122.469 122.820 -0.194 0.000 3.370 178 A HA 0.581 4.902 4.320 0.000 0.000 0.295 178 A C -2.079 175.216 177.584 -0.482 0.000 1.030 178 A CA -0.692 51.201 52.037 -0.240 0.000 0.883 178 A CB 0.559 19.458 19.000 -0.168 0.000 1.191 178 A HN 0.125 nan 8.150 nan 0.000 0.507 179 P HA 0.014 nan 4.420 nan 0.000 0.245 179 P C -0.100 176.894 177.300 -0.510 0.000 1.206 179 P CA 0.704 63.339 63.100 -0.774 0.000 0.781 179 P CB 0.020 31.507 31.700 -0.355 0.000 0.994 180 D N -0.618 119.608 120.400 -0.289 0.000 3.038 180 D HA 0.128 4.768 4.640 0.000 0.000 0.243 180 D C -0.279 175.950 176.300 -0.119 0.000 1.245 180 D CA -0.343 53.570 54.000 -0.144 0.000 0.871 180 D CB -0.589 40.153 40.800 -0.095 0.000 1.089 180 D HN -0.110 nan 8.370 nan 0.000 0.464 181 S N -0.233 115.379 115.700 -0.147 0.000 2.568 181 S HA 0.245 4.715 4.470 0.000 0.000 0.302 181 S C 0.292 174.966 174.600 0.124 0.000 1.082 181 S CA -0.785 57.399 58.200 -0.027 0.000 1.009 181 S CB 2.212 65.379 63.200 -0.054 0.000 1.069 181 S HN 0.045 nan 8.310 nan 0.000 0.500 182 D N 0.897 121.358 120.400 0.102 0.000 2.346 182 D HA 0.317 4.957 4.640 0.000 0.000 0.206 182 D C 0.835 177.194 176.300 0.098 0.000 1.001 182 D CA 0.669 54.725 54.000 0.094 0.000 0.871 182 D CB 0.554 41.387 40.800 0.053 0.000 0.943 182 D HN 0.684 nan 8.370 nan 0.000 0.518 183 G N -0.395 108.476 108.800 0.118 0.000 2.349 183 G HA2 0.402 4.362 3.960 0.000 0.000 0.294 183 G HA3 0.402 4.362 3.960 0.000 0.000 0.294 183 G C -1.811 173.149 174.900 0.101 0.000 1.380 183 G CA -0.684 44.468 45.100 0.087 0.000 0.811 183 G HN -0.094 nan 8.290 nan 0.000 0.519 184 I N 0.483 121.092 120.570 0.065 0.000 2.509 184 I HA 0.453 4.623 4.170 0.000 0.000 0.293 184 I C -0.863 175.272 176.117 0.030 0.000 1.020 184 I CA -0.805 60.533 61.300 0.062 0.000 1.088 184 I CB 1.611 39.642 38.000 0.051 0.000 1.267 184 I HN 0.449 nan 8.210 nan 0.000 0.430 185 L N 7.285 128.523 121.223 0.025 0.000 2.255 185 L HA 0.457 4.797 4.340 0.000 0.000 0.289 185 L C -0.868 175.998 176.870 -0.007 0.000 1.046 185 L CA -0.331 54.517 54.840 0.014 0.000 0.816 185 L CB 0.947 43.013 42.059 0.012 0.000 1.197 185 L HN 0.476 nan 8.230 nan 0.000 0.427 186 L N 4.844 126.065 121.223 -0.003 0.000 2.289 186 L HA 0.733 5.073 4.340 0.000 0.000 0.285 186 L C -0.072 176.783 176.870 -0.025 0.000 1.049 186 L CA 0.771 55.596 54.840 -0.025 0.000 0.804 186 L CB 1.382 43.434 42.059 -0.012 0.000 1.195 186 L HN 0.767 nan 8.230 nan 0.000 0.428 190 G N -0.196 108.665 108.800 0.102 0.000 2.939 190 G HA2 0.428 4.389 3.960 0.000 0.000 0.210 190 G HA3 0.428 4.389 3.960 0.000 0.000 0.210 190 G C 0.688 175.614 174.900 0.043 0.000 1.160 190 G CA 0.364 45.508 45.100 0.073 0.000 0.770 190 G HN 0.653 nan 8.290 nan 0.000 0.543 191 L N 1.311 122.553 121.223 0.032 0.000 2.514 191 L HA 0.194 4.534 4.340 0.000 0.000 0.280 191 L C 0.408 177.270 176.870 -0.014 0.000 1.223 191 L CA -0.151 54.691 54.840 0.003 0.000 0.864 191 L CB 0.538 42.592 42.059 -0.008 0.000 1.118 191 L HN -0.023 nan 8.230 nan 0.000 0.494 192 L N 4.985 126.186 121.223 -0.037 0.000 2.477 192 L HA 0.113 4.453 4.340 0.000 0.000 0.272 192 L C 0.843 177.678 176.870 -0.058 0.000 1.157 192 L CA 0.502 55.299 54.840 -0.070 0.000 0.889 192 L CB 0.640 42.647 42.059 -0.087 0.000 1.158 192 L HN 0.984 nan 8.230 nan 0.000 0.473 193 T N -0.309 114.206 114.554 -0.066 0.000 3.043 193 T HA 0.185 4.535 4.350 0.000 0.000 0.272 193 T C 1.508 176.182 174.700 -0.043 0.000 0.990 193 T CA -0.359 61.717 62.100 -0.040 0.000 0.897 193 T CB 0.187 69.045 68.868 -0.016 0.000 1.111 193 T HN 0.432 nan 8.240 nan 0.000 0.529 194 L N 1.358 122.515 121.223 -0.109 0.000 2.017 194 L HA -0.058 4.282 4.340 0.000 0.000 0.208 194 L C 2.291 179.203 176.870 0.070 0.000 1.073 194 L CA 1.617 56.378 54.840 -0.131 0.000 0.745 194 L CB -0.520 41.234 42.059 -0.509 0.000 0.894 194 L HN 0.210 nan 8.230 nan 0.000 0.432 195 D N 0.140 120.583 120.400 0.071 0.000 2.218 195 D HA -0.129 4.511 4.640 0.000 0.000 0.204 195 D C 2.192 178.524 176.300 0.052 0.000 0.976 195 D CA 1.323 55.383 54.000 0.101 0.000 0.853 195 D CB -0.005 40.832 40.800 0.061 0.000 0.939 195 D HN 0.331 nan 8.370 nan 0.000 0.481 196 A N 0.731 123.568 122.820 0.028 0.000 1.972 196 A HA -0.124 4.196 4.320 0.000 0.000 0.219 196 A C 2.319 179.915 177.584 0.019 0.000 1.169 196 A CA 0.665 52.709 52.037 0.013 0.000 0.635 196 A CB -0.569 18.430 19.000 -0.001 0.000 0.810 196 A HN 0.178 nan 8.150 nan 0.000 0.446 197 I N 0.447 121.044 120.570 0.044 0.000 2.142 197 I HA -0.169 4.001 4.170 0.000 0.000 0.240 197 I C -0.341 175.796 176.117 0.033 0.000 1.078 197 I CA 1.598 62.928 61.300 0.050 0.000 1.343 197 I CB -1.209 36.852 38.000 0.103 0.000 1.046 197 I HN 0.244 nan 8.210 nan 0.000 0.405 198 P HA -0.198 nan 4.420 nan 0.000 0.217 198 P C 1.337 178.628 177.300 -0.014 0.000 1.150 198 P CA 1.619 64.724 63.100 0.008 0.000 0.832 198 P CB 0.008 31.705 31.700 -0.006 0.000 0.787 199 E N 0.339 120.532 120.200 -0.013 0.000 2.072 199 E HA -0.094 4.256 4.350 0.000 0.000 0.190 199 E C 1.979 178.557 176.600 -0.037 0.000 0.982 199 E CA 0.869 57.254 56.400 -0.025 0.000 0.803 199 E CB -1.283 28.405 29.700 -0.019 0.000 0.755 199 E HN -0.074 nan 8.360 nan 0.000 0.453 200 V N 1.181 121.075 119.914 -0.033 0.000 2.295 200 V HA -0.265 3.855 4.120 0.000 0.000 0.246 200 V C 2.207 178.254 176.094 -0.078 0.000 1.049 200 V CA 2.264 64.532 62.300 -0.054 0.000 1.024 200 V CB -0.569 31.230 31.823 -0.039 0.000 0.648 200 V HN 0.326 nan 8.190 nan 0.000 0.447 201 E N -0.253 119.911 120.200 -0.060 0.000 2.097 201 E HA -0.309 4.041 4.350 0.000 0.000 0.196 201 E C 2.417 178.970 176.600 -0.080 0.000 1.000 201 E CA 1.739 58.097 56.400 -0.070 0.000 0.804 201 E CB -0.210 29.464 29.700 -0.043 0.000 0.740 201 E HN 0.458 nan 8.360 nan 0.000 0.454 202 R N 0.867 121.328 120.500 -0.064 0.000 2.073 202 R HA -0.129 4.211 4.340 0.000 0.000 0.234 202 R C 2.419 178.673 176.300 -0.078 0.000 1.134 202 R CA 1.583 57.646 56.100 -0.062 0.000 0.952 202 R CB -0.060 30.211 30.300 -0.048 0.000 0.850 202 R HN -0.047 nan 8.270 nan 0.000 0.433 203 R N -0.474 119.976 120.500 -0.084 0.000 2.115 203 R HA -0.080 4.260 4.340 0.000 0.000 0.230 203 R C 1.349 177.558 176.300 -0.151 0.000 1.111 203 R CA 1.163 57.207 56.100 -0.094 0.000 0.976 203 R CB 0.054 30.308 30.300 -0.077 0.000 0.870 203 R HN 0.203 nan 8.270 nan 0.000 0.445 204 L N -1.086 120.005 121.223 -0.220 0.000 2.470 204 L HA 0.343 4.683 4.340 0.000 0.000 0.219 204 L C 1.145 177.803 176.870 -0.353 0.000 1.071 204 L CA 1.456 56.046 54.840 -0.415 0.000 0.850 204 L CB -0.082 41.628 42.059 -0.582 0.000 1.040 204 L HN 0.460 nan 8.230 nan 0.000 0.475 205 G N 0.228 108.903 108.800 -0.207 0.000 2.198 205 G HA2 -0.194 3.766 3.960 0.000 0.000 0.257 205 G HA3 -0.194 3.766 3.960 0.000 0.000 0.257 205 G C -0.042 174.787 174.900 -0.119 0.000 1.042 205 G CA 0.416 45.437 45.100 -0.132 0.000 0.791 205 G HN 0.168 nan 8.290 nan 0.000 0.502 206 V N 0.978 120.808 119.914 -0.140 0.000 2.888 206 V HA 0.676 4.796 4.120 0.000 0.000 0.309 206 V C -2.041 174.014 176.094 -0.064 0.000 1.114 206 V CA -1.493 60.759 62.300 -0.080 0.000 0.940 206 V CB 2.858 34.623 31.823 -0.097 0.000 1.021 206 V HN 0.149 nan 8.190 nan 0.000 0.426 207 P HA 0.302 nan 4.420 nan 0.000 0.274 207 P C -1.149 176.129 177.300 -0.037 0.000 1.231 207 P CA -0.038 63.036 63.100 -0.043 0.000 0.790 207 P CB 1.191 32.861 31.700 -0.049 0.000 0.951 208 V N 2.381 122.269 119.914 -0.045 0.000 2.540 208 V HA 0.279 4.399 4.120 0.000 0.000 0.302 208 V C 0.148 176.211 176.094 -0.051 0.000 1.035 208 V CA -0.768 61.514 62.300 -0.029 0.000 0.873 208 V CB 2.226 34.041 31.823 -0.013 0.000 0.992 208 V HN 0.245 nan 8.190 nan 0.000 0.428 209 V N 3.382 123.272 119.914 -0.039 0.000 2.370 209 V HA 0.490 4.610 4.120 0.000 0.000 0.283 209 V C 0.215 176.318 176.094 0.015 0.000 1.023 209 V CA -0.198 62.075 62.300 -0.046 0.000 0.857 209 V CB 1.827 33.623 31.823 -0.046 0.000 0.985 209 V HN 0.878 nan 8.190 nan 0.000 0.443 210 S N 3.144 118.876 115.700 0.053 0.000 2.437 210 S HA 0.320 4.791 4.470 0.000 0.000 0.305 210 S C 1.326 176.004 174.600 0.129 0.000 1.109 210 S CA -0.285 57.963 58.200 0.080 0.000 1.099 210 S CB 1.609 64.860 63.200 0.084 0.000 1.004 210 S HN 0.772 nan 8.310 nan 0.000 0.475 211 S N 3.531 119.312 115.700 0.135 0.000 2.401 211 S HA -0.175 4.295 4.470 0.000 0.000 0.236 211 S C 2.135 176.870 174.600 0.225 0.000 1.058 211 S CA 2.274 60.592 58.200 0.196 0.000 1.151 211 S CB -0.739 62.578 63.200 0.195 0.000 1.049 211 S HN 0.820 nan 8.310 nan 0.000 0.432 212 S N 1.166 116.991 115.700 0.209 0.000 2.348 212 S HA -0.014 4.456 4.470 0.000 0.000 0.221 212 S C -0.894 173.941 174.600 0.393 0.000 1.033 212 S CA 1.266 59.622 58.200 0.260 0.000 1.010 212 S CB -1.139 62.184 63.200 0.205 0.000 0.891 212 S HN 0.285 nan 8.310 nan 0.000 0.442 213 P HA 0.010 nan 4.420 nan 0.000 0.216 213 P C 1.447 179.155 177.300 0.680 0.000 1.150 213 P CA 1.530 64.892 63.100 0.437 0.000 0.837 213 P CB -0.240 31.679 31.700 0.365 0.000 0.786 214 A N -0.037 123.061 122.820 0.463 0.000 1.908 214 A HA -0.131 4.189 4.320 0.000 0.000 0.218 214 A C 2.512 180.388 177.584 0.488 0.000 1.181 214 A CA 2.156 54.437 52.037 0.406 0.000 0.627 214 A CB -1.957 17.176 19.000 0.221 0.000 0.818 214 A HN 0.277 nan 8.150 nan 0.000 0.445 215 G N -1.346 107.668 108.800 0.357 0.000 2.442 215 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 215 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 215 G C 1.370 176.372 174.900 0.170 0.000 1.141 215 G CA 1.166 46.384 45.100 0.197 0.000 0.763 215 G HN 0.445 nan 8.290 nan 0.000 0.554 216 F N -0.917 119.200 119.950 0.278 0.000 2.084 216 F HA 0.086 4.613 4.527 0.000 0.000 0.296 216 F C 2.414 178.478 175.800 0.439 0.000 1.111 216 F CA 1.129 59.307 58.000 0.297 0.000 1.224 216 F CB -0.557 38.605 39.000 0.269 0.000 0.991 216 F HN 0.279 nan 8.300 nan 0.000 0.471 217 W N 1.723 123.420 121.300 0.662 0.000 2.317 217 W HA -0.322 4.338 4.660 0.000 0.000 0.318 217 W C 2.277 178.940 176.519 0.240 0.000 1.227 217 W CA 2.380 60.038 57.345 0.523 0.000 1.269 217 W CB -0.738 28.936 29.460 0.358 0.000 1.155 217 W HN 0.195 nan 8.180 nan 0.000 0.484 218 D N -0.268 120.259 120.400 0.211 0.000 2.144 218 D HA -0.189 4.451 4.640 0.000 0.000 0.199 218 D C 2.192 178.398 176.300 -0.156 0.000 0.984 218 D CA 2.235 56.135 54.000 -0.167 0.000 0.834 218 D CB -0.497 40.388 40.800 0.142 0.000 0.955 218 D HN 0.155 nan 8.370 nan 0.000 0.465 219 A N -0.187 122.610 122.820 -0.039 0.000 1.930 219 A HA -0.060 4.260 4.320 0.000 0.000 0.217 219 A C 2.473 179.995 177.584 -0.103 0.000 1.175 219 A CA 1.304 53.306 52.037 -0.059 0.000 0.627 219 A CB -0.776 18.211 19.000 -0.023 0.000 0.815 219 A HN 0.225 nan 8.150 nan 0.000 0.443 220 V N 0.048 119.891 119.914 -0.120 0.000 2.295 220 V HA -0.280 3.840 4.120 0.000 0.000 0.246 220 V C 2.656 178.615 176.094 -0.226 0.000 1.049 220 V CA 2.302 64.473 62.300 -0.215 0.000 1.024 220 V CB -0.772 30.817 31.823 -0.389 0.000 0.648 220 V HN 0.539 nan 8.190 nan 0.000 0.447 221 R N -0.617 119.695 120.500 -0.313 0.000 2.091 221 R HA -0.150 4.190 4.340 0.000 0.000 0.238 221 R C 2.342 178.514 176.300 -0.213 0.000 1.136 221 R CA 1.528 57.439 56.100 -0.315 0.000 0.959 221 R CB -0.443 29.543 30.300 -0.524 0.000 0.856 221 R HN 0.403 nan 8.270 nan 0.000 0.437 222 L N 0.195 121.301 121.223 -0.194 0.000 2.093 222 L HA -0.124 4.216 4.340 0.000 0.000 0.208 222 L C 2.301 179.105 176.870 -0.109 0.000 1.085 222 L CA 1.366 56.127 54.840 -0.132 0.000 0.755 222 L CB -0.447 41.547 42.059 -0.108 0.000 0.904 222 L HN 0.251 nan 8.230 nan 0.000 0.435 223 A N -0.863 121.887 122.820 -0.117 0.000 2.015 223 A HA -0.011 4.309 4.320 0.000 0.000 0.219 223 A C 1.800 179.327 177.584 -0.095 0.000 1.163 223 A CA 1.465 53.439 52.037 -0.106 0.000 0.646 223 A CB -0.536 18.389 19.000 -0.126 0.000 0.806 223 A HN 0.649 nan 8.150 nan 0.000 0.448 224 G N -2.970 105.770 108.800 -0.100 0.000 2.194 224 G HA2 -0.138 3.822 3.960 0.000 0.000 0.236 224 G HA3 -0.138 3.822 3.960 0.000 0.000 0.236 224 G C 1.336 176.200 174.900 -0.060 0.000 0.987 224 G CA 0.704 45.759 45.100 -0.076 0.000 0.635 224 G HN 1.318 nan 8.290 nan 0.000 0.520 225 G N 0.295 109.056 108.800 -0.066 0.000 2.470 225 G HA2 0.388 4.348 3.960 0.000 0.000 0.220 225 G HA3 0.388 4.348 3.960 0.000 0.000 0.220 225 G C 1.923 176.812 174.900 -0.019 0.000 1.121 225 G CA 2.037 47.112 45.100 -0.043 0.000 0.766 225 G HN 2.130 nan 8.290 nan 0.000 0.553 226 G N -0.995 107.793 108.800 -0.020 0.000 2.148 226 G HA2 0.107 4.068 3.960 0.000 0.000 0.254 226 G HA3 0.107 4.068 3.960 0.000 0.000 0.254 226 G C 0.585 175.519 174.900 0.057 0.000 0.981 226 G CA 0.524 45.633 45.100 0.014 0.000 0.670 226 G HN 1.489 nan 8.290 nan 0.000 0.528 227 A N -0.254 122.600 122.820 0.056 0.000 2.586 227 A HA 0.450 4.770 4.320 0.000 0.000 0.231 227 A C 0.757 178.492 177.584 0.252 0.000 1.055 227 A CA 1.200 53.317 52.037 0.132 0.000 0.756 227 A CB 0.343 19.411 19.000 0.113 0.000 0.988 227 A HN 0.510 nan 8.150 nan 0.000 0.509 228 K N 0.949 121.515 120.400 0.277 0.000 2.203 228 K HA 0.596 4.916 4.320 0.000 0.000 0.251 228 K C 0.104 176.900 176.600 0.326 0.000 0.944 228 K CA -0.298 56.176 56.287 0.311 0.000 0.829 228 K CB 1.747 34.365 32.500 0.197 0.000 1.125 228 K HN 0.887 nan 8.250 nan 0.000 0.430 229 A N 3.038 126.013 122.820 0.258 0.000 2.366 229 A HA 0.256 4.576 4.320 0.000 0.000 0.249 229 A C 0.050 177.634 177.584 0.000 0.000 1.084 229 A CA -0.288 51.684 52.037 -0.108 0.000 0.794 229 A CB 0.320 19.260 19.000 -0.100 0.000 1.034 229 A HN 0.680 nan 8.150 nan 0.000 0.491 230 R N 0.892 121.361 120.500 -0.052 0.000 2.623 230 R HA 0.157 4.497 4.340 0.000 0.000 0.271 230 R C -2.309 174.022 176.300 0.051 0.000 1.043 230 R CA -1.011 55.109 56.100 0.034 0.000 1.083 230 R CB -0.297 30.050 30.300 0.079 0.000 0.974 230 R HN 0.525 nan 8.270 nan 0.000 0.436 231 P HA 0.091 nan 4.420 nan 0.000 0.272 231 P C 0.413 177.523 177.300 -0.316 0.000 1.230 231 P CA 0.043 63.092 63.100 -0.085 0.000 0.788 231 P CB 0.629 32.291 31.700 -0.063 0.000 0.949 232 G N -0.014 108.615 108.800 -0.286 0.000 2.163 232 G HA2 -0.252 3.708 3.960 0.000 0.000 0.213 232 G HA3 -0.252 3.708 3.960 0.000 0.000 0.213 232 G C 0.119 174.716 174.900 -0.505 0.000 0.991 232 G CA -0.273 44.578 45.100 -0.416 0.000 0.653 232 G HN 0.527 nan 8.290 nan 0.000 0.518 233 Y N 0.915 121.205 120.300 -0.016 0.000 2.681 233 Y HA 0.471 5.021 4.550 0.000 0.000 0.267 233 Y C 1.485 177.456 175.900 0.120 0.000 1.166 233 Y CA 0.347 58.441 58.100 -0.011 0.000 1.209 233 Y CB 0.907 39.267 38.460 -0.166 0.000 1.161 233 Y HN 1.008 nan 8.280 nan 0.000 0.534 234 G N 0.054 108.962 108.800 0.180 0.000 2.479 234 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 234 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 234 G C 0.143 175.095 174.900 0.086 0.000 1.295 234 G CA -0.840 44.337 45.100 0.127 0.000 0.922 234 G HN 0.198 nan 8.290 nan 0.000 0.582 235 R N -0.479 120.023 120.500 0.003 0.000 2.083 235 R HA -0.100 4.240 4.340 0.000 0.000 0.237 235 R C 2.792 179.028 176.300 -0.108 0.000 1.137 235 R CA 1.862 57.938 56.100 -0.040 0.000 0.951 235 R CB -0.392 29.874 30.300 -0.057 0.000 0.851 235 R HN 0.464 nan 8.270 nan 0.000 0.434 236 L N 0.411 121.474 121.223 -0.265 0.000 1.997 236 L HA -0.215 4.125 4.340 0.000 0.000 0.216 236 L C 2.000 178.573 176.870 -0.494 0.000 1.074 236 L CA 1.909 56.391 54.840 -0.596 0.000 0.763 236 L CB -0.490 40.920 42.059 -1.083 0.000 0.890 236 L HN 0.016 nan 8.230 nan 0.000 0.434 237 F N -0.647 119.266 119.950 -0.062 0.000 2.187 237 F HA -0.092 4.435 4.527 0.000 0.000 0.295 237 F C 2.340 178.194 175.800 0.091 0.000 1.091 237 F CA 1.169 59.213 58.000 0.072 0.000 1.308 237 F CB -0.882 38.163 39.000 0.075 0.000 1.030 237 F HN 0.111 nan 8.300 nan 0.000 0.487 238 D N 0.050 120.578 120.400 0.212 0.000 2.144 238 D HA -0.122 4.518 4.640 0.000 0.000 0.199 238 D C 1.917 178.277 176.300 0.101 0.000 0.984 238 D CA 1.264 55.341 54.000 0.128 0.000 0.834 238 D CB -0.141 40.702 40.800 0.072 0.000 0.955 238 D HN 0.384 nan 8.370 nan 0.000 0.465 239 E N -0.131 120.115 120.200 0.077 0.000 2.307 239 E HA 0.044 4.394 4.350 0.000 0.000 0.195 239 E C 1.046 177.710 176.600 0.108 0.000 0.975 239 E CA -0.061 56.380 56.400 0.068 0.000 0.878 239 E CB 0.357 30.074 29.700 0.029 0.000 0.845 239 E HN 0.133 nan 8.360 nan 0.000 0.488 240 S N 0.000 115.797 115.700 0.161 0.000 2.498 240 S HA 0.000 4.470 4.470 0.000 0.000 0.327 240 S CA 0.000 58.353 58.200 0.255 0.000 1.107 240 S CB 0.000 63.518 63.200 0.530 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517