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 3q74_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKPKAHYFN ARGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPV CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.034 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 E N 2.211 122.432 120.200 0.035 0.000 2.217 3 E HA 0.369 4.737 4.350 0.029 0.000 0.279 3 E C -0.619 176.014 176.600 0.055 0.000 1.068 3 E CA -0.451 55.972 56.400 0.038 0.000 0.882 3 E CB 0.527 30.246 29.700 0.033 0.000 1.039 3 E HN 0.344 nan 8.360 nan 0.000 0.418 4 K N 3.815 124.249 120.400 0.057 0.000 2.469 4 K HA 0.092 4.430 4.320 0.029 0.000 0.274 4 K C -2.170 174.489 176.600 0.098 0.000 0.983 4 K CA -1.387 54.950 56.287 0.082 0.000 0.974 4 K CB -0.315 32.226 32.500 0.070 0.000 0.913 4 K HN 0.354 nan 8.250 nan 0.000 0.493 5 P HA -0.066 nan 4.420 nan 0.000 0.264 5 P C -0.899 176.481 177.300 0.134 0.000 1.179 5 P CA 0.402 63.576 63.100 0.123 0.000 0.763 5 P CB 0.408 32.184 31.700 0.127 0.000 0.806 6 K N 2.004 122.460 120.400 0.094 0.000 2.450 6 K HA 0.662 4.999 4.320 0.029 0.000 0.257 6 K C -1.140 175.482 176.600 0.036 0.000 0.953 6 K CA -0.675 55.640 56.287 0.047 0.000 0.844 6 K CB 1.016 33.532 32.500 0.028 0.000 1.103 6 K HN 0.445 nan 8.250 nan 0.000 0.429 7 A N 4.594 127.427 122.820 0.022 0.000 2.260 7 A HA 0.344 4.682 4.320 0.029 0.000 0.314 7 A C -1.024 176.544 177.584 -0.027 0.000 1.257 7 A CA -0.602 51.465 52.037 0.050 0.000 0.871 7 A CB 0.290 19.340 19.000 0.084 0.000 1.166 7 A HN 0.786 nan 8.150 nan 0.000 0.522 8 H N 2.148 121.281 119.070 0.105 0.000 2.597 8 H HA 0.485 5.058 4.556 0.029 0.000 0.303 8 H C -1.461 173.977 175.328 0.184 0.000 1.057 8 H CA 0.402 56.512 56.048 0.104 0.000 1.261 8 H CB 0.908 30.718 29.762 0.079 0.000 1.397 8 H HN 0.748 nan 8.280 nan 0.000 0.461 9 Y N 1.837 122.182 120.300 0.075 0.000 2.764 9 Y HA 0.200 4.768 4.550 0.030 0.000 0.331 9 Y C -1.137 174.736 175.900 -0.045 0.000 1.280 9 Y CA -1.534 56.535 58.100 -0.051 0.000 1.065 9 Y CB 0.922 39.459 38.460 0.129 0.000 1.319 9 Y HN 0.335 nan 8.280 nan 0.000 0.453 10 F N 1.523 121.305 119.950 -0.281 0.000 2.490 10 F HA 0.132 4.676 4.527 0.029 0.000 0.336 10 F C 1.032 176.851 175.800 0.031 0.000 1.178 10 F CA -0.086 57.824 58.000 -0.150 0.000 1.301 10 F CB 0.237 39.014 39.000 -0.372 0.000 1.175 10 F HN 0.376 nan 8.300 nan 0.000 0.593 11 N N 1.858 120.519 118.700 -0.064 0.000 2.605 11 N HA 0.420 5.178 4.740 0.029 0.000 0.282 11 N C -1.039 174.386 175.510 -0.142 0.000 1.206 11 N CA 0.191 52.924 53.050 -0.529 0.000 1.074 11 N CB -0.534 37.413 38.487 -0.900 0.000 1.434 11 N HN 0.752 nan 8.380 nan 0.000 0.506 12 A N 2.319 125.185 122.820 0.077 0.000 2.567 12 A HA 0.370 4.708 4.320 0.029 0.000 0.291 12 A C 0.659 178.406 177.584 0.272 0.000 1.048 12 A CA -0.718 51.402 52.037 0.139 0.000 0.661 12 A CB 0.772 19.847 19.000 0.124 0.000 1.288 12 A HN 0.421 nan 8.150 nan 0.000 0.424 13 R N 0.516 121.132 120.500 0.194 0.000 2.092 13 R HA 0.141 4.499 4.340 0.029 0.000 0.226 13 R C 1.887 178.323 176.300 0.228 0.000 1.140 13 R CA 1.987 58.203 56.100 0.194 0.000 0.910 13 R CB -0.697 29.660 30.300 0.096 0.000 0.822 13 R HN 1.803 nan 8.270 nan 0.000 0.433 14 G N 0.710 109.641 108.800 0.217 0.000 2.660 14 G HA2 -0.403 3.575 3.960 0.029 0.000 0.338 14 G HA3 -0.403 3.575 3.960 0.029 0.000 0.338 14 G C 0.504 175.466 174.900 0.103 0.000 1.336 14 G CA 1.029 46.284 45.100 0.259 0.000 0.990 14 G HN 0.456 nan 8.290 nan 0.000 0.537 15 R N -0.586 119.943 120.500 0.049 0.000 2.317 15 R HA 0.294 4.652 4.340 0.029 0.000 0.208 15 R C 2.182 178.297 176.300 -0.309 0.000 0.914 15 R CA 0.672 56.717 56.100 -0.093 0.000 1.060 15 R CB 0.066 30.387 30.300 0.034 0.000 1.015 15 R HN 0.404 nan 8.270 nan 0.000 0.498 16 M N 0.265 119.507 119.600 -0.598 0.000 2.492 16 M HA 0.070 4.567 4.480 0.029 0.000 0.255 16 M C 1.641 177.892 176.300 -0.082 0.000 1.139 16 M CA 1.257 56.284 55.300 -0.455 0.000 1.096 16 M CB 0.455 32.637 32.600 -0.698 0.000 1.360 16 M HN -0.163 nan 8.290 nan 0.000 0.480 17 E N -0.176 120.046 120.200 0.037 0.000 2.106 17 E HA -0.136 4.232 4.350 0.029 0.000 0.192 17 E C 1.843 178.640 176.600 0.328 0.000 0.984 17 E CA 1.807 58.363 56.400 0.260 0.000 0.806 17 E CB -0.152 29.750 29.700 0.336 0.000 0.750 17 E HN 0.627 nan 8.360 nan 0.000 0.458 18 S N -1.350 114.452 115.700 0.170 0.000 2.423 18 S HA -0.133 4.354 4.470 0.029 0.000 0.231 18 S C 2.039 176.723 174.600 0.140 0.000 1.014 18 S CA 1.424 59.706 58.200 0.136 0.000 0.965 18 S CB -0.662 62.518 63.200 -0.033 0.000 0.785 18 S HN 0.219 nan 8.310 nan 0.000 0.495 19 T N 2.439 117.020 114.554 0.045 0.000 2.777 19 T HA 0.021 4.388 4.350 0.029 0.000 0.266 19 T C 1.969 176.605 174.700 -0.108 0.000 1.040 19 T CA 1.210 63.284 62.100 -0.042 0.000 1.141 19 T CB -0.223 68.580 68.868 -0.110 0.000 0.868 19 T HN 0.488 nan 8.240 nan 0.000 0.444 20 R N -0.139 120.359 120.500 -0.003 0.000 2.083 20 R HA -0.110 4.247 4.340 0.029 0.000 0.237 20 R C 2.277 178.470 176.300 -0.178 0.000 1.137 20 R CA 1.580 57.707 56.100 0.045 0.000 0.951 20 R CB -0.425 30.135 30.300 0.434 0.000 0.851 20 R HN 0.404 nan 8.270 nan 0.000 0.434 21 W N 0.873 121.975 121.300 -0.331 0.000 2.355 21 W HA -0.162 4.514 4.660 0.025 0.000 0.309 21 W C 2.125 178.364 176.519 -0.466 0.000 1.206 21 W CA 0.829 57.787 57.345 -0.645 0.000 1.284 21 W CB -0.577 28.754 29.460 -0.216 0.000 1.145 21 W HN 0.065 nan 8.180 nan 0.000 0.502 22 L N -0.107 121.112 121.223 -0.007 0.000 2.027 22 L HA -0.126 4.232 4.340 0.029 0.000 0.206 22 L C 2.157 178.922 176.870 -0.175 0.000 1.074 22 L CA 1.827 56.624 54.840 -0.073 0.000 0.745 22 L CB -1.161 40.895 42.059 -0.006 0.000 0.898 22 L HN -0.025 nan 8.230 nan 0.000 0.433 23 L N -0.768 120.323 121.223 -0.221 0.000 2.079 23 L HA -0.210 4.147 4.340 0.029 0.000 0.210 23 L C 2.586 179.348 176.870 -0.180 0.000 1.081 23 L CA 1.257 55.949 54.840 -0.248 0.000 0.752 23 L CB -0.802 41.023 42.059 -0.390 0.000 0.896 23 L HN 0.390 nan 8.230 nan 0.000 0.433 24 A N -0.334 122.353 122.820 -0.220 0.000 1.897 24 A HA -0.053 4.284 4.320 0.029 0.000 0.215 24 A C 2.514 179.963 177.584 -0.225 0.000 1.181 24 A CA 1.317 53.222 52.037 -0.220 0.000 0.620 24 A CB -0.644 18.037 19.000 -0.533 0.000 0.821 24 A HN 0.366 nan 8.150 nan 0.000 0.443 25 A N -0.043 122.621 122.820 -0.259 0.000 1.978 25 A HA 0.155 4.493 4.320 0.029 0.000 0.220 25 A C 2.332 179.835 177.584 -0.135 0.000 1.170 25 A CA 1.910 53.855 52.037 -0.153 0.000 0.636 25 A CB -0.814 18.127 19.000 -0.099 0.000 0.810 25 A HN 1.072 nan 8.150 nan 0.000 0.448 26 A N -1.717 120.991 122.820 -0.187 0.000 2.209 26 A HA 0.373 4.710 4.320 0.029 0.000 0.212 26 A C 1.870 179.315 177.584 -0.232 0.000 1.158 26 A CA 1.293 53.188 52.037 -0.237 0.000 0.742 26 A CB -1.020 17.719 19.000 -0.436 0.000 0.790 26 A HN 1.937 nan 8.150 nan 0.000 0.472 27 G N -1.378 107.321 108.800 -0.169 0.000 2.160 27 G HA2 -0.184 3.794 3.960 0.029 0.000 0.251 27 G HA3 -0.184 3.794 3.960 0.029 0.000 0.251 27 G C 0.066 174.894 174.900 -0.120 0.000 1.008 27 G CA 0.206 45.239 45.100 -0.111 0.000 0.724 27 G HN 0.813 nan 8.290 nan 0.000 0.514 28 V N 0.386 120.197 119.914 -0.171 0.000 2.432 28 V HA 0.483 4.620 4.120 0.029 0.000 0.275 28 V C 0.657 176.795 176.094 0.074 0.000 1.043 28 V CA -0.619 61.610 62.300 -0.119 0.000 0.925 28 V CB 1.656 33.299 31.823 -0.300 0.000 0.985 28 V HN 0.434 nan 8.190 nan 0.000 0.466 29 E N 4.950 125.186 120.200 0.061 0.000 2.316 29 E HA 0.480 4.848 4.350 0.029 0.000 0.275 29 E C -0.791 175.899 176.600 0.150 0.000 1.029 29 E CA -0.005 56.425 56.400 0.049 0.000 0.871 29 E CB 0.488 30.194 29.700 0.010 0.000 1.022 29 E HN 0.486 nan 8.360 nan 0.000 0.418 30 F N 0.791 120.725 119.950 -0.027 0.000 2.645 30 F HA 0.595 5.139 4.527 0.028 0.000 0.310 30 F C -0.626 175.150 175.800 -0.041 0.000 1.102 30 F CA -1.065 56.920 58.000 -0.024 0.000 0.952 30 F CB 1.182 40.172 39.000 -0.017 0.000 1.326 30 F HN 0.276 nan 8.300 nan 0.000 0.456 31 E N 0.913 121.150 120.200 0.063 0.000 2.227 31 E HA 0.476 4.843 4.350 0.029 0.000 0.268 31 E C -1.273 175.328 176.600 0.001 0.000 0.990 31 E CA -1.082 55.273 56.400 -0.076 0.000 0.856 31 E CB 2.056 31.706 29.700 -0.084 0.000 1.159 31 E HN 0.630 nan 8.360 nan 0.000 0.401 32 E N 1.053 121.138 120.200 -0.192 0.000 2.238 32 E HA 0.308 4.675 4.350 0.029 0.000 0.267 32 E C -0.969 175.311 176.600 -0.532 0.000 0.887 32 E CA -0.755 55.459 56.400 -0.310 0.000 0.769 32 E CB 2.363 31.798 29.700 -0.442 0.000 1.187 32 E HN 0.149 nan 8.360 nan 0.000 0.416 33 K N 3.129 123.227 120.400 -0.503 0.000 2.483 33 K HA 0.309 4.646 4.320 0.029 0.000 0.256 33 K C -1.395 175.067 176.600 -0.230 0.000 0.961 33 K CA -0.533 55.507 56.287 -0.411 0.000 0.873 33 K CB 0.578 32.843 32.500 -0.391 0.000 1.107 33 K HN 0.243 nan 8.250 nan 0.000 0.432 34 F N 4.205 124.155 119.950 -0.000 0.000 2.396 34 F HA 0.351 4.895 4.527 0.029 0.000 0.343 34 F C 0.642 176.441 175.800 -0.002 0.000 1.104 34 F CA -0.868 57.144 58.000 0.019 0.000 1.161 34 F CB 0.636 39.663 39.000 0.045 0.000 1.146 34 F HN 0.304 nan 8.300 nan 0.000 0.522 35 I N 4.364 125.028 120.570 0.157 0.000 2.337 35 I HA 0.166 4.354 4.170 0.029 0.000 0.291 35 I C 0.912 177.111 176.117 0.136 0.000 1.046 35 I CA 0.160 61.483 61.300 0.039 0.000 1.324 35 I CB 0.802 38.657 38.000 -0.241 0.000 1.409 35 I HN 0.656 nan 8.210 nan 0.000 0.494 36 K N 3.304 123.775 120.400 0.118 0.000 2.399 36 K HA 0.175 4.512 4.320 0.029 0.000 0.196 36 K C 0.244 176.895 176.600 0.086 0.000 1.103 36 K CA 0.199 56.550 56.287 0.108 0.000 0.986 36 K CB 0.649 33.204 32.500 0.091 0.000 0.952 36 K HN 0.718 nan 8.250 nan 0.000 0.541 37 S N -1.075 114.671 115.700 0.077 0.000 2.632 37 S HA 0.548 5.035 4.470 0.029 0.000 0.289 37 S C 0.645 175.284 174.600 0.065 0.000 1.115 37 S CA -0.652 57.583 58.200 0.059 0.000 0.889 37 S CB 1.820 65.042 63.200 0.036 0.000 1.116 37 S HN 0.035 nan 8.310 nan 0.000 0.486 38 A N 0.365 123.217 122.820 0.053 0.000 2.015 38 A HA 0.007 4.345 4.320 0.029 0.000 0.219 38 A C 1.734 179.336 177.584 0.029 0.000 1.163 38 A CA 1.497 53.565 52.037 0.050 0.000 0.646 38 A CB -0.949 18.074 19.000 0.038 0.000 0.806 38 A HN 0.827 nan 8.150 nan 0.000 0.448 39 E N 0.653 120.865 120.200 0.020 0.000 2.110 39 E HA -0.134 4.233 4.350 0.029 0.000 0.193 39 E C 1.459 178.056 176.600 -0.005 0.000 0.988 39 E CA 1.293 57.696 56.400 0.005 0.000 0.804 39 E CB -0.223 29.479 29.700 0.003 0.000 0.745 39 E HN 0.542 nan 8.360 nan 0.000 0.458 40 D N -0.097 120.305 120.400 0.004 0.000 2.123 40 D HA -0.147 4.511 4.640 0.029 0.000 0.196 40 D C 1.892 178.174 176.300 -0.030 0.000 0.992 40 D CA 0.701 54.695 54.000 -0.009 0.000 0.833 40 D CB -0.206 40.601 40.800 0.013 0.000 0.954 40 D HN 0.106 nan 8.370 nan 0.000 0.455 41 L N 1.051 122.267 121.223 -0.011 0.000 2.109 41 L HA -0.087 4.270 4.340 0.029 0.000 0.207 41 L C 1.418 178.276 176.870 -0.021 0.000 1.086 41 L CA 1.737 56.566 54.840 -0.019 0.000 0.760 41 L CB -0.398 41.679 42.059 0.030 0.000 0.910 41 L HN -0.169 nan 8.230 nan 0.000 0.437 42 D N -0.352 120.041 120.400 -0.012 0.000 2.144 42 D HA -0.203 4.455 4.640 0.029 0.000 0.200 42 D C 2.045 178.320 176.300 -0.042 0.000 0.978 42 D CA 1.007 54.998 54.000 -0.016 0.000 0.833 42 D CB 0.056 40.852 40.800 -0.006 0.000 0.961 42 D HN 0.388 nan 8.370 nan 0.000 0.470 43 K N 0.705 121.068 120.400 -0.062 0.000 2.026 43 K HA -0.097 4.241 4.320 0.029 0.000 0.208 43 K C 2.389 178.886 176.600 -0.171 0.000 1.048 43 K CA 0.566 56.791 56.287 -0.103 0.000 0.929 43 K CB -0.176 32.260 32.500 -0.106 0.000 0.713 43 K HN 0.074 nan 8.250 nan 0.000 0.439 44 L N 0.580 121.688 121.223 -0.191 0.000 2.021 44 L HA -0.267 4.091 4.340 0.029 0.000 0.215 44 L C 2.724 179.531 176.870 -0.105 0.000 1.074 44 L CA 1.617 56.314 54.840 -0.238 0.000 0.760 44 L CB -0.446 41.516 42.059 -0.162 0.000 0.889 44 L HN 0.211 nan 8.230 nan 0.000 0.433 45 R N -0.300 120.167 120.500 -0.055 0.000 2.070 45 R HA -0.132 4.226 4.340 0.029 0.000 0.233 45 R C 2.165 178.457 176.300 -0.014 0.000 1.137 45 R CA 1.631 57.722 56.100 -0.015 0.000 0.945 45 R CB -0.401 29.897 30.300 -0.003 0.000 0.845 45 R HN 0.411 nan 8.270 nan 0.000 0.430 46 N N 0.755 119.436 118.700 -0.032 0.000 2.244 46 N HA -0.124 4.633 4.740 0.029 0.000 0.183 46 N C 0.917 176.415 175.510 -0.020 0.000 1.016 46 N CA 1.151 54.187 53.050 -0.024 0.000 0.866 46 N CB -0.250 38.220 38.487 -0.029 0.000 0.980 46 N HN 0.171 nan 8.380 nan 0.000 0.430 47 D N -0.149 120.221 120.400 -0.049 0.000 2.371 47 D HA 0.052 4.709 4.640 0.029 0.000 0.221 47 D C 1.092 177.474 176.300 0.137 0.000 0.986 47 D CA 0.642 54.639 54.000 -0.006 0.000 0.899 47 D CB -0.304 40.373 40.800 -0.204 0.000 0.902 47 D HN 0.349 nan 8.370 nan 0.000 0.530 48 G N 0.171 109.031 108.800 0.099 0.000 2.160 48 G HA2 -0.357 3.621 3.960 0.029 0.000 0.244 48 G HA3 -0.357 3.621 3.960 0.029 0.000 0.244 48 G C 0.629 175.607 174.900 0.131 0.000 1.022 48 G CA 0.100 45.249 45.100 0.082 0.000 0.741 48 G HN 0.280 nan 8.290 nan 0.000 0.508 49 Y N -0.453 119.786 120.300 -0.102 0.000 2.516 49 Y HA 0.320 4.887 4.550 0.029 0.000 0.291 49 Y C 1.792 177.611 175.900 -0.136 0.000 1.131 49 Y CA 0.537 58.555 58.100 -0.137 0.000 1.281 49 Y CB 0.365 38.705 38.460 -0.200 0.000 1.013 49 Y HN 0.351 nan 8.280 nan 0.000 0.554 50 L N 0.203 121.439 121.223 0.022 0.000 2.353 50 L HA 0.226 4.583 4.340 0.029 0.000 0.270 50 L C 1.219 178.030 176.870 -0.099 0.000 1.003 50 L CA -0.236 54.590 54.840 -0.022 0.000 0.862 50 L CB 1.357 43.428 42.059 0.019 0.000 1.221 50 L HN 0.092 nan 8.230 nan 0.000 0.430 51 M N 2.568 122.036 119.600 -0.220 0.000 2.149 51 M HA -0.132 4.366 4.480 0.029 0.000 0.261 51 M C 0.216 176.175 176.300 -0.568 0.000 1.064 51 M CA 2.334 57.355 55.300 -0.464 0.000 1.102 51 M CB 0.165 32.329 32.600 -0.727 0.000 1.369 51 M HN 0.444 nan 8.290 nan 0.000 0.408 52 F N 0.768 120.729 119.950 0.020 0.000 2.772 52 F HA 0.303 4.847 4.527 0.029 0.000 0.302 52 F C 0.345 176.164 175.800 0.031 0.000 1.136 52 F CA -0.607 57.408 58.000 0.024 0.000 1.322 52 F CB 0.075 39.091 39.000 0.027 0.000 0.967 52 F HN 0.209 nan 8.300 nan 0.000 0.513 53 Q N -0.711 119.160 119.800 0.120 0.000 2.452 53 Q HA -0.252 4.106 4.340 0.029 0.000 0.248 53 Q C -0.400 175.663 176.000 0.106 0.000 0.874 53 Q CA 0.865 56.723 55.803 0.092 0.000 1.208 53 Q CB -2.188 26.603 28.738 0.087 0.000 1.569 53 Q HN 0.573 nan 8.270 nan 0.000 0.579 54 Q N -0.536 119.344 119.800 0.132 0.000 2.433 54 Q HA 0.748 5.106 4.340 0.029 0.000 0.279 54 Q C -0.016 176.064 176.000 0.134 0.000 1.105 54 Q CA -0.620 55.269 55.803 0.143 0.000 0.815 54 Q CB 2.660 31.505 28.738 0.178 0.000 1.403 54 Q HN 0.133 nan 8.270 nan 0.000 0.435 55 V N -1.901 118.100 119.914 0.145 0.000 2.966 55 V HA 0.683 4.821 4.120 0.029 0.000 0.317 55 V C -2.385 173.921 176.094 0.353 0.000 1.070 55 V CA -2.266 60.151 62.300 0.195 0.000 1.008 55 V CB 0.722 32.602 31.823 0.095 0.000 1.070 55 V HN 0.650 nan 8.190 nan 0.000 0.457 56 P HA 0.230 nan 4.420 nan 0.000 0.269 56 P C -0.822 176.573 177.300 0.157 0.000 1.209 56 P CA -0.080 63.170 63.100 0.250 0.000 0.776 56 P CB 0.750 32.436 31.700 -0.024 0.000 0.876 57 M N 2.479 122.177 119.600 0.164 0.000 2.393 57 M HA 0.328 4.826 4.480 0.029 0.000 0.299 57 M C -1.895 174.496 176.300 0.152 0.000 1.103 57 M CA -0.965 54.401 55.300 0.110 0.000 0.910 57 M CB 2.381 35.015 32.600 0.057 0.000 1.659 57 M HN 0.023 nan 8.290 nan 0.000 0.445 58 V N 4.108 124.072 119.914 0.082 0.000 2.495 58 V HA 0.420 4.557 4.120 0.029 0.000 0.298 58 V C -0.392 175.730 176.094 0.048 0.000 1.031 58 V CA -0.736 61.616 62.300 0.086 0.000 0.871 58 V CB 2.015 33.851 31.823 0.022 0.000 0.988 58 V HN 0.786 nan 8.190 nan 0.000 0.432 59 E N 4.709 124.962 120.200 0.088 0.000 2.130 59 E HA 0.619 4.986 4.350 0.029 0.000 0.284 59 E C -0.810 175.798 176.600 0.015 0.000 1.018 59 E CA -0.185 56.228 56.400 0.020 0.000 0.817 59 E CB 2.063 31.802 29.700 0.065 0.000 1.078 59 E HN 0.577 nan 8.360 nan 0.000 0.396 60 I N 2.609 123.158 120.570 -0.034 0.000 2.649 60 I HA 0.100 4.288 4.170 0.029 0.000 0.289 60 I C -1.214 174.877 176.117 -0.042 0.000 1.222 60 I CA -0.437 60.864 61.300 0.000 0.000 1.046 60 I CB 1.504 39.531 38.000 0.045 0.000 1.272 60 I HN 0.404 nan 8.210 nan 0.000 0.425 61 D N 5.717 126.130 120.400 0.023 0.000 2.701 61 D HA -0.194 4.463 4.640 0.029 0.000 0.235 61 D C 0.990 177.265 176.300 -0.040 0.000 1.155 61 D CA 1.844 55.855 54.000 0.019 0.000 0.649 61 D CB -1.083 39.770 40.800 0.088 0.000 1.050 61 D HN 1.280 nan 8.370 nan 0.000 0.425 62 G N -1.485 107.285 108.800 -0.049 0.000 2.162 62 G HA2 -0.351 3.627 3.960 0.029 0.000 0.260 62 G HA3 -0.351 3.627 3.960 0.029 0.000 0.260 62 G C 0.394 175.231 174.900 -0.105 0.000 0.976 62 G CA 0.766 45.826 45.100 -0.066 0.000 0.655 62 G HN 0.464 nan 8.290 nan 0.000 0.533 63 M N -0.660 118.857 119.600 -0.138 0.000 2.528 63 M HA 0.530 5.028 4.480 0.029 0.000 0.318 63 M C 0.212 176.409 176.300 -0.172 0.000 1.195 63 M CA -0.466 54.731 55.300 -0.171 0.000 1.000 63 M CB 1.688 34.148 32.600 -0.233 0.000 1.615 63 M HN -0.052 nan 8.290 nan 0.000 0.469 64 K N 2.603 122.893 120.400 -0.184 0.000 2.484 64 K HA 0.489 4.827 4.320 0.029 0.000 0.226 64 K C -1.323 175.193 176.600 -0.140 0.000 1.031 64 K CA -0.192 55.984 56.287 -0.186 0.000 1.026 64 K CB 0.619 32.952 32.500 -0.278 0.000 1.412 64 K HN 0.576 nan 8.250 nan 0.000 0.492 65 L N 3.699 124.856 121.223 -0.110 0.000 2.319 65 L HA 0.284 4.642 4.340 0.029 0.000 0.280 65 L C 0.439 177.294 176.870 -0.023 0.000 1.099 65 L CA -0.633 54.160 54.840 -0.079 0.000 0.828 65 L CB 0.747 42.751 42.059 -0.092 0.000 1.150 65 L HN 0.264 nan 8.230 nan 0.000 0.442 66 V N 0.893 120.809 119.914 0.002 0.000 3.204 66 V HA 0.610 4.747 4.120 0.029 0.000 0.316 66 V C -0.888 175.268 176.094 0.103 0.000 1.160 66 V CA -0.802 61.536 62.300 0.063 0.000 1.044 66 V CB 1.785 33.658 31.823 0.083 0.000 1.136 66 V HN 0.829 nan 8.190 nan 0.000 0.455 67 Q N -0.150 119.729 119.800 0.133 0.000 2.798 67 Q HA -0.135 4.223 4.340 0.029 0.000 0.167 67 Q C 0.837 176.875 176.000 0.064 0.000 1.478 67 Q CA 0.858 56.729 55.803 0.113 0.000 0.498 67 Q CB -1.711 27.109 28.738 0.136 0.000 0.665 67 Q HN 1.158 nan 8.270 nan 0.000 0.319 68 T N 1.866 116.444 114.554 0.040 0.000 2.737 68 T HA -0.220 4.148 4.350 0.029 0.000 0.269 68 T C 1.696 176.398 174.700 0.003 0.000 1.040 68 T CA 1.973 64.074 62.100 0.002 0.000 1.142 68 T CB 0.021 68.876 68.868 -0.023 0.000 0.861 68 T HN 0.408 nan 8.240 nan 0.000 0.456 69 R N 0.601 121.112 120.500 0.018 0.000 2.115 69 R HA 0.185 4.543 4.340 0.029 0.000 0.226 69 R C 2.816 179.149 176.300 0.055 0.000 1.100 69 R CA 0.952 57.065 56.100 0.021 0.000 0.980 69 R CB -0.310 30.008 30.300 0.029 0.000 0.875 69 R HN 0.360 nan 8.270 nan 0.000 0.445 70 A N 1.351 124.213 122.820 0.069 0.000 1.898 70 A HA -0.104 4.234 4.320 0.029 0.000 0.216 70 A C 2.105 179.748 177.584 0.099 0.000 1.181 70 A CA 1.022 53.113 52.037 0.090 0.000 0.620 70 A CB -0.370 18.680 19.000 0.082 0.000 0.819 70 A HN 0.136 nan 8.150 nan 0.000 0.442 71 I N -0.416 120.195 120.570 0.068 0.000 2.142 71 I HA -0.270 3.918 4.170 0.029 0.000 0.240 71 I C 2.432 178.609 176.117 0.100 0.000 1.078 71 I CA 1.266 62.608 61.300 0.070 0.000 1.343 71 I CB -0.342 37.672 38.000 0.024 0.000 1.046 71 I HN 0.285 nan 8.210 nan 0.000 0.405 72 L N 0.320 121.573 121.223 0.051 0.000 2.056 72 L HA -0.189 4.168 4.340 0.029 0.000 0.207 72 L C 2.325 179.202 176.870 0.012 0.000 1.078 72 L CA 1.166 56.022 54.840 0.027 0.000 0.749 72 L CB -0.686 41.362 42.059 -0.018 0.000 0.901 72 L HN 0.301 nan 8.230 nan 0.000 0.433 73 N N -0.536 118.191 118.700 0.046 0.000 2.120 73 N HA -0.248 4.510 4.740 0.029 0.000 0.188 73 N C 1.685 177.298 175.510 0.172 0.000 1.024 73 N CA 1.318 54.426 53.050 0.097 0.000 0.852 73 N CB -0.522 38.117 38.487 0.254 0.000 1.003 73 N HN 0.302 nan 8.380 nan 0.000 0.424 74 Y N 1.581 121.926 120.300 0.076 0.000 2.114 74 Y HA -0.102 4.466 4.550 0.031 0.000 0.284 74 Y C 2.186 178.123 175.900 0.063 0.000 1.143 74 Y CA 1.400 59.539 58.100 0.065 0.000 1.135 74 Y CB -0.456 38.029 38.460 0.041 0.000 0.980 74 Y HN -0.037 nan 8.280 nan 0.000 0.499 75 I N 0.196 120.847 120.570 0.136 0.000 2.118 75 I HA -0.419 3.769 4.170 0.029 0.000 0.241 75 I C 2.691 178.858 176.117 0.083 0.000 1.070 75 I CA 1.532 62.911 61.300 0.131 0.000 1.327 75 I CB -0.913 37.171 38.000 0.140 0.000 1.034 75 I HN 0.354 nan 8.210 nan 0.000 0.405 76 A N -0.088 122.727 122.820 -0.009 0.000 1.908 76 A HA -0.209 4.128 4.320 0.029 0.000 0.218 76 A C 2.486 180.088 177.584 0.029 0.000 1.181 76 A CA 2.367 54.369 52.037 -0.059 0.000 0.627 76 A CB -0.739 18.077 19.000 -0.307 0.000 0.818 76 A HN 0.413 nan 8.150 nan 0.000 0.445 77 S N -0.813 114.921 115.700 0.055 0.000 2.371 77 S HA -0.101 4.387 4.470 0.029 0.000 0.224 77 S C 1.986 176.490 174.600 -0.161 0.000 1.029 77 S CA 1.403 59.624 58.200 0.035 0.000 0.978 77 S CB -0.190 63.021 63.200 0.019 0.000 0.833 77 S HN 0.688 nan 8.310 nan 0.000 0.466 78 K N 0.402 120.587 120.400 -0.358 0.000 2.057 78 K HA -0.110 4.228 4.320 0.029 0.000 0.207 78 K C 0.657 176.901 176.600 -0.593 0.000 1.049 78 K CA 1.351 57.287 56.287 -0.584 0.000 0.931 78 K CB -0.174 31.807 32.500 -0.866 0.000 0.714 78 K HN 0.399 nan 8.250 nan 0.000 0.440 79 Y N 1.251 121.482 120.300 -0.114 0.000 2.532 79 Y HA 0.211 4.777 4.550 0.027 0.000 0.283 79 Y C -0.185 175.676 175.900 -0.064 0.000 1.181 79 Y CA -0.360 57.693 58.100 -0.078 0.000 1.256 79 Y CB 0.054 38.471 38.460 -0.070 0.000 1.112 79 Y HN 0.143 nan 8.280 nan 0.000 0.521 80 N N 0.271 118.981 118.700 0.017 0.000 2.754 80 N HA -0.207 4.550 4.740 0.029 0.000 0.248 80 N C -0.164 175.355 175.510 0.015 0.000 1.093 80 N CA 0.755 53.810 53.050 0.008 0.000 0.699 80 N CB -1.492 36.989 38.487 -0.010 0.000 1.016 80 N HN 0.471 nan 8.380 nan 0.000 0.552 81 L N -0.977 120.266 121.223 0.034 0.000 3.014 81 L HA 0.189 4.546 4.340 0.029 0.000 0.263 81 L C 0.513 177.409 176.870 0.043 0.000 1.207 81 L CA -0.062 54.776 54.840 -0.003 0.000 1.017 81 L CB 0.098 42.129 42.059 -0.047 0.000 1.360 81 L HN 0.088 nan 8.230 nan 0.000 0.560 82 Y N 1.043 121.317 120.300 -0.043 0.000 2.716 82 Y HA 0.508 5.074 4.550 0.026 0.000 0.260 82 Y C 0.954 176.829 175.900 -0.042 0.000 1.141 82 Y CA -0.632 57.447 58.100 -0.035 0.000 1.168 82 Y CB 0.179 38.621 38.460 -0.030 0.000 1.189 82 Y HN 0.163 nan 8.280 nan 0.000 0.549 83 G N 1.397 110.268 108.800 0.118 0.000 2.795 83 G HA2 -0.298 3.680 3.960 0.029 0.000 0.664 83 G HA3 -0.298 3.680 3.960 0.029 0.000 0.664 83 G C 0.761 175.654 174.900 -0.012 0.000 1.381 83 G CA -0.083 45.035 45.100 0.030 0.000 0.853 83 G HN 0.420 nan 8.290 nan 0.000 0.545 84 K N -0.427 119.956 120.400 -0.028 0.000 2.314 84 K HA 0.293 4.631 4.320 0.029 0.000 0.198 84 K C 0.647 177.217 176.600 -0.050 0.000 1.045 84 K CA 1.583 57.848 56.287 -0.036 0.000 0.988 84 K CB 0.193 32.674 32.500 -0.031 0.000 0.783 84 K HN 0.879 nan 8.250 nan 0.000 0.484 85 D N -1.093 119.271 120.400 -0.061 0.000 2.825 85 D HA 0.049 4.707 4.640 0.029 0.000 0.327 85 D C 0.598 176.840 176.300 -0.097 0.000 1.277 85 D CA -0.812 53.145 54.000 -0.071 0.000 0.950 85 D CB 0.155 40.924 40.800 -0.051 0.000 1.438 85 D HN -0.078 nan 8.370 nan 0.000 0.526 86 I N -0.121 120.393 120.570 -0.092 0.000 2.286 86 I HA -0.186 4.001 4.170 0.029 0.000 0.248 86 I C 1.640 177.703 176.117 -0.089 0.000 1.115 86 I CA 1.172 62.408 61.300 -0.106 0.000 1.392 86 I CB -0.010 37.943 38.000 -0.078 0.000 1.065 86 I HN 0.310 nan 8.210 nan 0.000 0.418 87 K N 0.407 120.769 120.400 -0.063 0.000 2.062 87 K HA -0.148 4.189 4.320 0.029 0.000 0.205 87 K C 1.920 178.487 176.600 -0.055 0.000 1.051 87 K CA 1.369 57.627 56.287 -0.048 0.000 0.941 87 K CB -0.088 32.394 32.500 -0.030 0.000 0.719 87 K HN 0.440 nan 8.250 nan 0.000 0.440 88 E N 0.515 120.683 120.200 -0.054 0.000 2.150 88 E HA -0.175 4.192 4.350 0.029 0.000 0.193 88 E C 2.113 178.675 176.600 -0.063 0.000 0.985 88 E CA 0.617 56.987 56.400 -0.050 0.000 0.814 88 E CB 0.023 29.704 29.700 -0.030 0.000 0.752 88 E HN 0.189 nan 8.360 nan 0.000 0.466 89 R N 0.946 121.389 120.500 -0.095 0.000 2.092 89 R HA -0.118 4.240 4.340 0.029 0.000 0.231 89 R C 2.202 178.458 176.300 -0.073 0.000 1.119 89 R CA 1.180 57.199 56.100 -0.135 0.000 0.970 89 R CB -0.154 29.901 30.300 -0.408 0.000 0.864 89 R HN 0.116 nan 8.270 nan 0.000 0.440 90 A N 1.592 124.362 122.820 -0.083 0.000 1.865 90 A HA -0.153 4.185 4.320 0.029 0.000 0.217 90 A C 2.280 179.807 177.584 -0.095 0.000 1.191 90 A CA 1.395 53.397 52.037 -0.059 0.000 0.623 90 A CB -0.651 18.321 19.000 -0.047 0.000 0.826 90 A HN 0.342 nan 8.150 nan 0.000 0.444 91 L N -0.701 120.425 121.223 -0.162 0.000 2.042 91 L HA -0.220 4.137 4.340 0.029 0.000 0.210 91 L C 2.548 179.024 176.870 -0.655 0.000 1.076 91 L CA 1.451 56.045 54.840 -0.411 0.000 0.749 91 L CB -0.676 41.160 42.059 -0.372 0.000 0.893 91 L HN 0.381 nan 8.230 nan 0.000 0.432 92 I N -0.130 120.266 120.570 -0.291 0.000 2.127 92 I HA -0.320 3.868 4.170 0.029 0.000 0.241 92 I C 2.267 178.406 176.117 0.036 0.000 1.075 92 I CA 1.383 62.622 61.300 -0.103 0.000 1.334 92 I CB -0.408 37.666 38.000 0.123 0.000 1.040 92 I HN 0.275 nan 8.210 nan 0.000 0.405 93 D N 0.402 120.861 120.400 0.099 0.000 2.104 93 D HA -0.247 4.410 4.640 0.029 0.000 0.194 93 D C 2.076 178.453 176.300 0.127 0.000 0.994 93 D CA 1.510 55.597 54.000 0.145 0.000 0.830 93 D CB -0.255 40.625 40.800 0.134 0.000 0.959 93 D HN 0.336 nan 8.370 nan 0.000 0.452 94 M N -0.302 119.346 119.600 0.079 0.000 2.086 94 M HA -0.245 4.252 4.480 0.029 0.000 0.261 94 M C 1.897 178.392 176.300 0.324 0.000 1.067 94 M CA 1.405 56.797 55.300 0.153 0.000 1.116 94 M CB -0.143 32.529 32.600 0.120 0.000 1.348 94 M HN -0.059 nan 8.290 nan 0.000 0.407 95 Y N 1.211 121.636 120.300 0.207 0.000 2.128 95 Y HA -0.222 4.341 4.550 0.022 0.000 0.284 95 Y C 2.491 178.616 175.900 0.374 0.000 1.154 95 Y CA 1.589 59.910 58.100 0.370 0.000 1.149 95 Y CB -1.636 37.090 38.460 0.444 0.000 0.976 95 Y HN 0.502 nan 8.280 nan 0.000 0.505 96 I N -2.402 118.406 120.570 0.397 0.000 2.761 96 I HA -0.037 4.151 4.170 0.029 0.000 0.261 96 I C 1.653 177.872 176.117 0.169 0.000 1.198 96 I CA 1.209 62.663 61.300 0.256 0.000 1.482 96 I CB -0.265 37.872 38.000 0.228 0.000 1.100 96 I HN -0.029 nan 8.210 nan 0.000 0.445 97 E N 2.106 122.416 120.200 0.183 0.000 2.152 97 E HA -0.044 4.323 4.350 0.029 0.000 0.192 97 E C 2.298 178.999 176.600 0.169 0.000 0.983 97 E CA 1.290 57.772 56.400 0.136 0.000 0.818 97 E CB -0.308 29.464 29.700 0.120 0.000 0.758 97 E HN 0.671 nan 8.360 nan 0.000 0.467 98 G N 1.292 110.252 108.800 0.267 0.000 2.402 98 G HA2 -0.210 3.767 3.960 0.029 0.000 0.216 98 G HA3 -0.210 3.767 3.960 0.029 0.000 0.216 98 G C 1.762 176.793 174.900 0.218 0.000 1.162 98 G CA 0.465 45.776 45.100 0.351 0.000 0.777 98 G HN 0.189 nan 8.290 nan 0.000 0.539 99 I N 1.436 122.154 120.570 0.246 0.000 2.208 99 I HA -0.202 3.985 4.170 0.029 0.000 0.245 99 I C 3.247 179.334 176.117 -0.049 0.000 1.097 99 I CA 1.096 62.426 61.300 0.050 0.000 1.363 99 I CB -0.110 37.890 38.000 0.000 0.000 1.051 99 I HN 0.243 nan 8.210 nan 0.000 0.413 100 A N 0.186 122.998 122.820 -0.012 0.000 1.930 100 A HA -0.213 4.125 4.320 0.029 0.000 0.217 100 A C 1.944 179.504 177.584 -0.040 0.000 1.175 100 A CA 1.893 53.905 52.037 -0.041 0.000 0.627 100 A CB -0.525 18.457 19.000 -0.031 0.000 0.815 100 A HN 0.324 nan 8.150 nan 0.000 0.443 101 D N -0.359 120.031 120.400 -0.017 0.000 2.097 101 D HA -0.135 4.523 4.640 0.029 0.000 0.195 101 D C 1.843 178.071 176.300 -0.120 0.000 0.989 101 D CA 1.321 55.312 54.000 -0.015 0.000 0.827 101 D CB -0.419 40.438 40.800 0.095 0.000 0.966 101 D HN 0.347 nan 8.370 nan 0.000 0.456 102 L N 0.817 121.839 121.223 -0.335 0.000 2.056 102 L HA 0.036 4.393 4.340 0.029 0.000 0.207 102 L C 2.160 178.920 176.870 -0.183 0.000 1.078 102 L CA 2.070 56.647 54.840 -0.438 0.000 0.749 102 L CB -1.015 40.569 42.059 -0.792 0.000 0.901 102 L HN 0.059 nan 8.230 nan 0.000 0.433 103 G N -1.130 107.598 108.800 -0.121 0.000 2.418 103 G HA2 -0.347 3.630 3.960 0.029 0.000 0.217 103 G HA3 -0.347 3.630 3.960 0.029 0.000 0.217 103 G C 1.487 176.365 174.900 -0.037 0.000 1.158 103 G CA 0.901 45.979 45.100 -0.037 0.000 0.771 103 G HN 0.486 nan 8.290 nan 0.000 0.545 104 E N 0.294 120.468 120.200 -0.043 0.000 2.077 104 E HA -0.096 4.272 4.350 0.029 0.000 0.193 104 E C 2.582 179.166 176.600 -0.027 0.000 0.989 104 E CA 1.140 57.523 56.400 -0.027 0.000 0.800 104 E CB -0.283 29.407 29.700 -0.017 0.000 0.746 104 E HN 0.520 nan 8.360 nan 0.000 0.452 105 M N -0.414 119.166 119.600 -0.034 0.000 2.117 105 M HA -0.108 4.389 4.480 0.029 0.000 0.262 105 M C 2.219 178.502 176.300 -0.028 0.000 1.065 105 M CA 1.364 56.650 55.300 -0.024 0.000 1.114 105 M CB -0.306 32.281 32.600 -0.022 0.000 1.361 105 M HN 0.141 nan 8.290 nan 0.000 0.408 106 I N 0.109 120.657 120.570 -0.036 0.000 2.202 106 I HA -0.273 3.915 4.170 0.029 0.000 0.242 106 I C 2.454 178.539 176.117 -0.053 0.000 1.091 106 I CA 0.894 62.174 61.300 -0.035 0.000 1.368 106 I CB -0.425 37.566 38.000 -0.015 0.000 1.058 106 I HN 0.245 nan 8.210 nan 0.000 0.410 107 L N 0.727 121.913 121.223 -0.062 0.000 2.043 107 L HA -0.196 4.161 4.340 0.029 0.000 0.212 107 L C 2.088 178.930 176.870 -0.046 0.000 1.075 107 L CA 1.974 56.771 54.840 -0.072 0.000 0.752 107 L CB -0.361 41.667 42.059 -0.053 0.000 0.891 107 L HN 0.174 nan 8.230 nan 0.000 0.432 108 L N -1.509 119.695 121.223 -0.031 0.000 2.529 108 L HA -0.023 4.335 4.340 0.029 0.000 0.223 108 L C 2.159 179.016 176.870 -0.022 0.000 1.113 108 L CA -0.230 54.597 54.840 -0.022 0.000 0.861 108 L CB -0.291 41.760 42.059 -0.013 0.000 1.012 108 L HN 0.297 nan 8.230 nan 0.000 0.461 109 L N 1.696 122.905 121.223 -0.025 0.000 2.051 109 L HA -0.140 4.218 4.340 0.029 0.000 0.214 109 L C -0.391 176.467 176.870 -0.021 0.000 1.076 109 L CA 2.297 57.125 54.840 -0.021 0.000 0.758 109 L CB -1.450 40.596 42.059 -0.021 0.000 0.890 109 L HN 0.106 nan 8.230 nan 0.000 0.433 110 P HA -0.119 nan 4.420 nan 0.000 0.219 110 P C 1.586 178.871 177.300 -0.025 0.000 1.146 110 P CA 1.062 64.146 63.100 -0.027 0.000 0.808 110 P CB 0.054 31.734 31.700 -0.034 0.000 0.779 111 V N -1.503 118.396 119.914 -0.024 0.000 3.596 111 V HA 0.044 4.182 4.120 0.029 0.000 0.289 111 V C 1.086 177.170 176.094 -0.016 0.000 1.336 111 V CA -0.249 62.038 62.300 -0.022 0.000 1.137 111 V CB -0.794 31.015 31.823 -0.024 0.000 0.966 111 V HN 0.174 nan 8.190 nan 0.000 0.428 112 C N 2.841 122.133 119.300 -0.014 0.000 2.642 112 C HA 0.248 4.726 4.460 0.029 0.000 0.420 112 C C -1.831 173.153 174.990 -0.010 0.000 1.349 112 C CA -1.340 57.671 59.018 -0.011 0.000 1.821 112 C CB 0.112 27.846 27.740 -0.009 0.000 2.637 112 C HN 0.309 nan 8.230 nan 0.000 0.605 113 P HA 0.065 nan 4.420 nan 0.000 0.260 113 P C -1.979 175.317 177.300 -0.007 0.000 1.172 113 P CA -0.356 62.739 63.100 -0.007 0.000 0.760 113 P CB 0.112 31.809 31.700 -0.005 0.000 0.773 114 P HA -0.203 nan 4.420 nan 0.000 0.218 114 P C 1.278 178.575 177.300 -0.005 0.000 1.148 114 P CA 1.346 64.442 63.100 -0.006 0.000 0.822 114 P CB -0.123 31.573 31.700 -0.007 0.000 0.784 115 E N 0.244 120.441 120.200 -0.004 0.000 2.427 115 E HA -0.144 4.224 4.350 0.029 0.000 0.196 115 E C 1.174 177.773 176.600 -0.002 0.000 1.028 115 E CA 1.068 57.466 56.400 -0.003 0.000 0.864 115 E CB -0.606 29.092 29.700 -0.003 0.000 0.813 115 E HN 0.361 nan 8.360 nan 0.000 0.514 116 E N 0.672 120.870 120.200 -0.003 0.000 2.452 116 E HA 0.054 4.422 4.350 0.029 0.000 0.197 116 E C 1.775 178.374 176.600 -0.002 0.000 1.022 116 E CA -0.084 56.315 56.400 -0.002 0.000 0.890 116 E CB 0.246 29.944 29.700 -0.002 0.000 0.918 116 E HN 0.139 nan 8.360 nan 0.000 0.496 117 K N 1.240 121.639 120.400 -0.003 0.000 2.032 117 K HA -0.203 4.135 4.320 0.029 0.000 0.209 117 K C 1.350 177.949 176.600 -0.002 0.000 1.048 117 K CA 1.715 58.000 56.287 -0.004 0.000 0.927 117 K CB 0.116 32.613 32.500 -0.005 0.000 0.712 117 K HN -0.019 nan 8.250 nan 0.000 0.441 118 D N 0.183 120.582 120.400 -0.001 0.000 2.106 118 D HA -0.185 4.472 4.640 0.029 0.000 0.191 118 D C 1.753 178.053 176.300 0.000 0.000 0.997 118 D CA 1.619 55.619 54.000 -0.000 0.000 0.834 118 D CB -0.321 40.479 40.800 -0.000 0.000 0.956 118 D HN 0.349 nan 8.370 nan 0.000 0.448 119 A N 0.420 123.241 122.820 0.000 0.000 1.930 119 A HA -0.185 4.152 4.320 0.029 0.000 0.217 119 A C 2.077 179.661 177.584 0.001 0.000 1.175 119 A CA 1.944 53.982 52.037 0.001 0.000 0.627 119 A CB -0.356 18.645 19.000 0.001 0.000 0.815 119 A HN 0.108 nan 8.150 nan 0.000 0.443 120 K N -0.305 120.096 120.400 0.001 0.000 2.001 120 K HA -0.065 4.272 4.320 0.029 0.000 0.208 120 K C 1.751 178.350 176.600 -0.000 0.000 1.048 120 K CA 1.386 57.674 56.287 0.001 0.000 0.932 120 K CB -0.693 31.807 32.500 -0.001 0.000 0.715 120 K HN 0.261 nan 8.250 nan 0.000 0.437 121 L N 0.819 122.041 121.223 -0.002 0.000 1.997 121 L HA -0.184 4.174 4.340 0.029 0.000 0.216 121 L C 2.162 179.030 176.870 -0.002 0.000 1.074 121 L CA 2.465 57.303 54.840 -0.002 0.000 0.763 121 L CB -1.223 40.836 42.059 -0.001 0.000 0.890 121 L HN 0.290 nan 8.230 nan 0.000 0.434 122 A N -0.839 121.981 122.820 -0.000 0.000 1.892 122 A HA -0.259 4.079 4.320 0.029 0.000 0.218 122 A C 2.279 179.863 177.584 0.001 0.000 1.188 122 A CA 2.196 54.233 52.037 0.000 0.000 0.631 122 A CB -1.143 17.858 19.000 0.002 0.000 0.822 122 A HN 0.539 nan 8.150 nan 0.000 0.447 123 L N -0.077 121.148 121.223 0.003 0.000 2.017 123 L HA -0.125 4.233 4.340 0.029 0.000 0.208 123 L C 2.255 179.132 176.870 0.011 0.000 1.073 123 L CA 1.816 56.660 54.840 0.007 0.000 0.745 123 L CB -0.437 41.628 42.059 0.010 0.000 0.894 123 L HN 0.453 nan 8.230 nan 0.000 0.432 124 I N -0.275 120.298 120.570 0.006 0.000 2.091 124 I HA -0.376 3.812 4.170 0.029 0.000 0.239 124 I C 2.478 178.584 176.117 -0.018 0.000 1.061 124 I CA 1.918 63.218 61.300 0.000 0.000 1.317 124 I CB -0.463 37.531 38.000 -0.011 0.000 1.031 124 I HN 0.272 nan 8.210 nan 0.000 0.401 125 K N 0.222 120.606 120.400 -0.025 0.000 2.097 125 K HA -0.182 4.156 4.320 0.029 0.000 0.206 125 K C 2.080 178.659 176.600 -0.034 0.000 1.049 125 K CA 1.117 57.378 56.287 -0.043 0.000 0.933 125 K CB -0.155 32.331 32.500 -0.022 0.000 0.717 125 K HN 0.223 nan 8.250 nan 0.000 0.442 126 E N 1.419 121.613 120.200 -0.010 0.000 2.058 126 E HA -0.179 4.188 4.350 0.029 0.000 0.194 126 E C 1.803 178.402 176.600 -0.003 0.000 0.997 126 E CA 1.407 57.806 56.400 -0.002 0.000 0.801 126 E CB -0.077 29.624 29.700 0.002 0.000 0.746 126 E HN 0.288 nan 8.360 nan 0.000 0.450 127 K N 0.160 120.568 120.400 0.014 0.000 2.147 127 K HA -0.065 4.273 4.320 0.029 0.000 0.205 127 K C 2.325 178.966 176.600 0.067 0.000 1.049 127 K CA 0.842 57.157 56.287 0.048 0.000 0.936 127 K CB -0.157 32.440 32.500 0.161 0.000 0.722 127 K HN 0.119 nan 8.250 nan 0.000 0.446 128 I N 1.249 121.794 120.570 -0.042 0.000 2.202 128 I HA -0.283 3.905 4.170 0.029 0.000 0.242 128 I C 2.091 178.023 176.117 -0.308 0.000 1.091 128 I CA 1.424 62.535 61.300 -0.316 0.000 1.368 128 I CB -0.087 37.579 38.000 -0.557 0.000 1.058 128 I HN 0.089 nan 8.210 nan 0.000 0.410 129 K N 0.329 120.666 120.400 -0.104 0.000 2.103 129 K HA -0.066 4.271 4.320 0.029 0.000 0.204 129 K C 1.623 178.330 176.600 0.179 0.000 1.052 129 K CA 1.123 57.483 56.287 0.123 0.000 0.945 129 K CB -0.076 32.499 32.500 0.125 0.000 0.722 129 K HN 0.288 nan 8.250 nan 0.000 0.443 130 N N -0.058 118.678 118.700 0.060 0.000 2.415 130 N HA -0.012 4.745 4.740 0.029 0.000 0.174 130 N C 1.478 176.971 175.510 -0.028 0.000 1.048 130 N CA 0.623 53.695 53.050 0.037 0.000 0.895 130 N CB 0.483 38.973 38.487 0.005 0.000 1.036 130 N HN 0.156 nan 8.380 nan 0.000 0.449 131 R N -0.954 119.484 120.500 -0.103 0.000 2.196 131 R HA 0.150 4.507 4.340 0.029 0.000 0.186 131 R C 1.375 177.479 176.300 -0.328 0.000 1.163 131 R CA 0.190 56.119 56.100 -0.285 0.000 1.146 131 R CB -0.122 29.890 30.300 -0.480 0.000 1.113 131 R HN -0.056 nan 8.270 nan 0.000 0.513 132 Y N -0.193 120.083 120.300 -0.041 0.000 2.176 132 Y HA 0.001 4.567 4.550 0.027 0.000 0.291 132 Y C 2.051 178.034 175.900 0.138 0.000 1.122 132 Y CA 1.045 59.165 58.100 0.033 0.000 1.128 132 Y CB -0.318 38.225 38.460 0.138 0.000 1.005 132 Y HN 0.028 nan 8.280 nan 0.000 0.509 133 F N -0.017 119.868 119.950 -0.109 0.000 2.134 133 F HA -0.062 4.486 4.527 0.034 0.000 0.299 133 F C -0.547 174.945 175.800 -0.513 0.000 1.097 133 F CA 0.402 58.069 58.000 -0.554 0.000 1.264 133 F CB -2.339 35.805 39.000 -1.427 0.000 1.001 133 F HN 0.061 nan 8.300 nan 0.000 0.479 134 P HA -0.114 nan 4.420 nan 0.000 0.218 134 P C 1.589 178.886 177.300 -0.006 0.000 1.149 134 P CA 2.071 65.267 63.100 0.161 0.000 0.817 134 P CB -0.149 31.664 31.700 0.189 0.000 0.785 135 A N -1.179 121.556 122.820 -0.141 0.000 1.902 135 A HA -0.180 4.158 4.320 0.029 0.000 0.217 135 A C 1.860 179.211 177.584 -0.389 0.000 1.181 135 A CA 1.522 53.368 52.037 -0.317 0.000 0.623 135 A CB -1.762 16.929 19.000 -0.515 0.000 0.818 135 A HN 0.088 nan 8.150 nan 0.000 0.443 136 F N -0.350 119.521 119.950 -0.131 0.000 2.259 136 F HA 0.010 4.551 4.527 0.025 0.000 0.298 136 F C 2.283 177.981 175.800 -0.170 0.000 1.088 136 F CA 1.347 59.225 58.000 -0.203 0.000 1.358 136 F CB -0.446 38.434 39.000 -0.200 0.000 1.040 136 F HN 0.303 nan 8.300 nan 0.000 0.505 137 E N 1.015 121.236 120.200 0.036 0.000 2.072 137 E HA -0.214 4.154 4.350 0.029 0.000 0.191 137 E C 2.193 178.793 176.600 -0.000 0.000 0.985 137 E CA 1.371 57.804 56.400 0.055 0.000 0.801 137 E CB -0.160 29.671 29.700 0.217 0.000 0.750 137 E HN 0.268 nan 8.360 nan 0.000 0.452 138 K N -0.275 120.110 120.400 -0.024 0.000 2.063 138 K HA -0.147 4.191 4.320 0.029 0.000 0.208 138 K C 1.969 178.498 176.600 -0.117 0.000 1.048 138 K CA 1.534 57.785 56.287 -0.060 0.000 0.928 138 K CB -0.159 32.300 32.500 -0.068 0.000 0.713 138 K HN 0.067 nan 8.250 nan 0.000 0.442 139 V N 1.832 121.651 119.914 -0.158 0.000 2.255 139 V HA -0.295 3.842 4.120 0.029 0.000 0.247 139 V C 2.360 178.234 176.094 -0.366 0.000 1.051 139 V CA 1.943 64.120 62.300 -0.205 0.000 1.018 139 V CB -0.413 31.276 31.823 -0.223 0.000 0.641 139 V HN 0.344 nan 8.190 nan 0.000 0.445 140 L N -0.327 120.746 121.223 -0.249 0.000 2.079 140 L HA -0.241 4.116 4.340 0.029 0.000 0.210 140 L C 2.553 179.279 176.870 -0.241 0.000 1.081 140 L CA 2.074 56.760 54.840 -0.256 0.000 0.752 140 L CB -0.622 41.398 42.059 -0.066 0.000 0.896 140 L HN 0.320 nan 8.230 nan 0.000 0.433 141 K N 0.127 120.438 120.400 -0.149 0.000 2.155 141 K HA -0.151 4.187 4.320 0.029 0.000 0.203 141 K C 2.368 178.909 176.600 -0.098 0.000 1.052 141 K CA 1.303 57.538 56.287 -0.086 0.000 0.948 141 K CB 0.031 32.507 32.500 -0.041 0.000 0.728 141 K HN 0.346 nan 8.250 nan 0.000 0.448 142 S N 0.308 115.913 115.700 -0.159 0.000 2.382 142 S HA -0.187 4.300 4.470 0.029 0.000 0.228 142 S C 1.726 176.310 174.600 -0.027 0.000 1.027 142 S CA 1.432 59.576 58.200 -0.093 0.000 0.991 142 S CB -0.513 62.634 63.200 -0.089 0.000 0.823 142 S HN 0.711 nan 8.310 nan 0.000 0.469 143 H N -1.632 117.462 119.070 0.040 0.000 3.046 143 H HA 0.529 5.122 4.556 0.063 0.000 0.262 143 H C 1.435 176.783 175.328 0.033 0.000 1.044 143 H CA -0.281 55.792 56.048 0.042 0.000 1.209 143 H CB -0.568 29.230 29.762 0.059 0.000 1.507 143 H HN 0.465 nan 8.280 nan 0.000 0.507 144 G N 0.605 109.550 108.800 0.242 0.000 2.187 144 G HA2 -0.343 3.635 3.960 0.029 0.000 0.261 144 G HA3 -0.343 3.635 3.960 0.029 0.000 0.261 144 G C -0.049 174.980 174.900 0.215 0.000 1.000 144 G CA 0.613 45.817 45.100 0.173 0.000 0.718 144 G HN 0.619 nan 8.290 nan 0.000 0.519 145 Q N -0.875 119.179 119.800 0.423 0.000 2.193 145 Q HA 0.447 4.805 4.340 0.029 0.000 0.246 145 Q C 0.589 176.635 176.000 0.077 0.000 0.959 145 Q CA -0.736 55.131 55.803 0.108 0.000 0.904 145 Q CB 0.783 29.399 28.738 -0.203 0.000 1.238 145 Q HN 0.095 nan 8.270 nan 0.000 0.469 146 D N -0.341 120.002 120.400 -0.095 0.000 2.312 146 D HA -0.031 4.627 4.640 0.029 0.000 0.211 146 D C -0.524 175.477 176.300 -0.497 0.000 0.964 146 D CA 1.237 55.033 54.000 -0.339 0.000 0.877 146 D CB 0.229 40.672 40.800 -0.596 0.000 0.924 146 D HN 0.295 nan 8.370 nan 0.000 0.515 147 Y N -0.935 119.397 120.300 0.054 0.000 2.524 147 Y HA 0.321 4.860 4.550 -0.018 0.000 0.344 147 Y C 1.248 177.233 175.900 0.141 0.000 1.012 147 Y CA -0.900 57.237 58.100 0.062 0.000 1.068 147 Y CB 1.339 39.812 38.460 0.021 0.000 1.249 147 Y HN -0.371 nan 8.280 nan 0.000 0.468 148 L N 0.750 122.180 121.223 0.344 0.000 2.079 148 L HA -0.053 4.304 4.340 0.029 0.000 0.210 148 L C -0.223 176.933 176.870 0.476 0.000 1.081 148 L CA 1.111 56.204 54.840 0.421 0.000 0.752 148 L CB -0.168 42.128 42.059 0.395 0.000 0.896 148 L HN 0.345 nan 8.230 nan 0.000 0.433 149 V N -1.270 118.814 119.914 0.284 0.000 2.733 149 V HA 0.507 4.645 4.120 0.029 0.000 0.306 149 V C 0.559 176.691 176.094 0.064 0.000 1.084 149 V CA -0.211 62.193 62.300 0.174 0.000 0.905 149 V CB 1.399 33.291 31.823 0.116 0.000 1.010 149 V HN 0.333 nan 8.190 nan 0.000 0.424 150 G N 4.211 113.021 108.800 0.017 0.000 2.153 150 G HA2 -0.309 3.669 3.960 0.029 0.000 0.252 150 G HA3 -0.309 3.669 3.960 0.029 0.000 0.252 150 G C 0.571 175.454 174.900 -0.028 0.000 0.994 150 G CA 0.605 45.697 45.100 -0.014 0.000 0.698 150 G HN 1.282 nan 8.290 nan 0.000 0.521 151 N N -1.115 117.569 118.700 -0.026 0.000 2.727 151 N HA -0.185 4.572 4.740 0.029 0.000 0.249 151 N C 0.062 175.605 175.510 0.055 0.000 1.048 151 N CA 2.352 55.431 53.050 0.049 0.000 0.714 151 N CB -0.777 37.711 38.487 0.002 0.000 0.959 151 N HN 1.303 nan 8.380 nan 0.000 0.544 152 K N -0.393 119.939 120.400 -0.114 0.000 2.562 152 K HA 0.340 4.678 4.320 0.029 0.000 0.267 152 K C -0.900 175.235 176.600 -0.774 0.000 0.938 152 K CA -0.866 55.132 56.287 -0.483 0.000 0.840 152 K CB 0.815 33.180 32.500 -0.225 0.000 1.390 152 K HN -0.023 nan 8.250 nan 0.000 0.428 153 L N 3.147 123.684 121.223 -1.142 0.000 2.540 153 L HA 0.195 4.553 4.340 0.029 0.000 0.276 153 L C -0.580 176.128 176.870 -0.271 0.000 1.212 153 L CA 1.263 55.685 54.840 -0.696 0.000 0.893 153 L CB 0.471 42.277 42.059 -0.423 0.000 1.138 153 L HN 0.781 nan 8.230 nan 0.000 0.491 154 S N 4.174 119.802 115.700 -0.121 0.000 2.697 154 S HA 0.542 5.030 4.470 0.029 0.000 0.289 154 S C 0.796 175.329 174.600 -0.111 0.000 1.149 154 S CA -0.404 57.749 58.200 -0.077 0.000 0.850 154 S CB 1.268 64.458 63.200 -0.017 0.000 1.151 154 S HN 0.786 nan 8.310 nan 0.000 0.491 155 R N 0.092 120.488 120.500 -0.173 0.000 2.200 155 R HA -0.021 4.336 4.340 0.029 0.000 0.234 155 R C 1.871 177.926 176.300 -0.408 0.000 1.127 155 R CA 1.446 57.311 56.100 -0.391 0.000 0.989 155 R CB -1.082 28.958 30.300 -0.434 0.000 0.869 155 R HN 0.638 nan 8.270 nan 0.000 0.459 156 A N 2.194 124.945 122.820 -0.115 0.000 1.898 156 A HA -0.167 4.171 4.320 0.029 0.000 0.216 156 A C 1.635 179.195 177.584 -0.041 0.000 1.181 156 A CA 1.632 53.678 52.037 0.015 0.000 0.620 156 A CB -0.357 18.761 19.000 0.196 0.000 0.819 156 A HN 0.398 nan 8.150 nan 0.000 0.442 157 D N 0.330 120.723 120.400 -0.012 0.000 2.117 157 D HA -0.149 4.509 4.640 0.029 0.000 0.197 157 D C 1.925 178.182 176.300 -0.072 0.000 0.987 157 D CA 1.269 55.268 54.000 -0.001 0.000 0.829 157 D CB -0.324 40.554 40.800 0.130 0.000 0.961 157 D HN 0.334 nan 8.370 nan 0.000 0.460 158 I N 1.521 122.018 120.570 -0.123 0.000 2.127 158 I HA -0.229 3.958 4.170 0.029 0.000 0.241 158 I C 2.337 178.312 176.117 -0.236 0.000 1.075 158 I CA 1.453 62.670 61.300 -0.138 0.000 1.334 158 I CB -1.491 36.406 38.000 -0.172 0.000 1.040 158 I HN 0.118 nan 8.210 nan 0.000 0.405 159 H N 0.001 118.966 119.070 -0.175 0.000 2.423 159 H HA -0.072 4.503 4.556 0.032 0.000 0.297 159 H C 2.126 177.262 175.328 -0.321 0.000 1.075 159 H CA 0.973 56.872 56.048 -0.248 0.000 1.342 159 H CB -0.370 29.299 29.762 -0.155 0.000 1.395 159 H HN 0.195 nan 8.280 nan 0.000 0.530 160 L N 0.476 121.576 121.223 -0.205 0.000 2.044 160 L HA -0.077 4.281 4.340 0.029 0.000 0.205 160 L C 2.328 179.000 176.870 -0.330 0.000 1.075 160 L CA 1.086 55.718 54.840 -0.346 0.000 0.747 160 L CB -0.741 41.042 42.059 -0.460 0.000 0.903 160 L HN -0.048 nan 8.230 nan 0.000 0.435 161 V N 0.023 119.775 119.914 -0.270 0.000 2.343 161 V HA -0.292 3.846 4.120 0.029 0.000 0.247 161 V C 2.591 178.487 176.094 -0.331 0.000 1.051 161 V CA 1.884 64.062 62.300 -0.203 0.000 1.036 161 V CB -0.673 31.148 31.823 -0.004 0.000 0.654 161 V HN 0.611 nan 8.190 nan 0.000 0.451 162 E N 0.058 119.772 120.200 -0.811 0.000 2.065 162 E HA -0.317 4.051 4.350 0.029 0.000 0.201 162 E C 2.218 178.262 176.600 -0.926 0.000 1.016 162 E CA 2.106 57.684 56.400 -1.370 0.000 0.818 162 E CB -0.219 28.491 29.700 -1.650 0.000 0.749 162 E HN 0.451 nan 8.360 nan 0.000 0.453 163 L N 1.069 121.950 121.223 -0.571 0.000 2.012 163 L HA -0.199 4.158 4.340 0.029 0.000 0.210 163 L C 2.288 179.044 176.870 -0.189 0.000 1.073 163 L CA 1.626 56.280 54.840 -0.309 0.000 0.748 163 L CB -0.479 41.482 42.059 -0.163 0.000 0.891 163 L HN 0.249 nan 8.230 nan 0.000 0.431 164 L N -1.772 119.324 121.223 -0.211 0.000 2.081 164 L HA -0.287 4.070 4.340 0.029 0.000 0.212 164 L C 2.535 179.286 176.870 -0.198 0.000 1.080 164 L CA 1.612 56.346 54.840 -0.176 0.000 0.754 164 L CB -0.914 40.962 42.059 -0.305 0.000 0.893 164 L HN 0.296 nan 8.230 nan 0.000 0.433 165 Y N -1.095 119.086 120.300 -0.198 0.000 2.181 165 Y HA -0.280 4.286 4.550 0.027 0.000 0.288 165 Y C 2.571 178.484 175.900 0.021 0.000 1.146 165 Y CA 1.675 59.722 58.100 -0.089 0.000 1.164 165 Y CB -0.572 37.843 38.460 -0.074 0.000 0.982 165 Y HN 0.058 nan 8.280 nan 0.000 0.515 166 Y N -1.353 119.045 120.300 0.163 0.000 2.181 166 Y HA -0.187 4.382 4.550 0.032 0.000 0.288 166 Y C 2.528 178.472 175.900 0.072 0.000 1.146 166 Y CA 0.472 58.633 58.100 0.102 0.000 1.164 166 Y CB -1.415 37.075 38.460 0.049 0.000 0.982 166 Y HN -0.099 nan 8.280 nan 0.000 0.515 167 V N 0.283 120.323 119.914 0.209 0.000 2.343 167 V HA -0.290 3.847 4.120 0.029 0.000 0.247 167 V C 2.359 178.531 176.094 0.130 0.000 1.051 167 V CA 2.100 64.492 62.300 0.153 0.000 1.036 167 V CB -0.608 31.344 31.823 0.216 0.000 0.654 167 V HN 0.401 nan 8.190 nan 0.000 0.451 168 E N 0.201 120.466 120.200 0.108 0.000 2.097 168 E HA -0.298 4.069 4.350 0.029 0.000 0.196 168 E C 2.165 178.831 176.600 0.109 0.000 1.000 168 E CA 1.856 58.305 56.400 0.081 0.000 0.804 168 E CB -0.071 29.635 29.700 0.009 0.000 0.740 168 E HN 0.730 nan 8.360 nan 0.000 0.454 169 E N 0.098 120.392 120.200 0.155 0.000 2.110 169 E HA -0.194 4.174 4.350 0.029 0.000 0.193 169 E C 2.144 178.803 176.600 0.099 0.000 0.988 169 E CA 0.895 57.381 56.400 0.142 0.000 0.804 169 E CB -0.059 29.752 29.700 0.184 0.000 0.745 169 E HN 0.216 nan 8.360 nan 0.000 0.458 170 L N 0.647 121.927 121.223 0.096 0.000 2.005 170 L HA -0.040 4.317 4.340 0.029 0.000 0.207 170 L C 0.171 177.071 176.870 0.050 0.000 1.072 170 L CA 1.399 56.275 54.840 0.061 0.000 0.744 170 L CB 0.550 42.639 42.059 0.051 0.000 0.895 170 L HN -0.066 nan 8.230 nan 0.000 0.433 171 D N -2.138 118.297 120.400 0.057 0.000 2.548 171 D HA 0.106 4.763 4.640 0.029 0.000 0.214 171 D C 0.506 176.847 176.300 0.068 0.000 1.345 171 D CA 0.611 54.643 54.000 0.052 0.000 0.945 171 D CB 1.249 42.072 40.800 0.038 0.000 1.499 171 D HN 0.171 nan 8.370 nan 0.000 0.579 172 S N 1.343 117.082 115.700 0.064 0.000 2.481 172 S HA -0.125 4.363 4.470 0.029 0.000 0.231 172 S C 1.704 176.351 174.600 0.078 0.000 0.996 172 S CA 1.145 59.386 58.200 0.067 0.000 0.942 172 S CB -0.160 63.071 63.200 0.052 0.000 0.768 172 S HN 0.373 nan 8.310 nan 0.000 0.520 173 S N 1.445 117.189 115.700 0.074 0.000 2.522 173 S HA 0.190 4.677 4.470 0.029 0.000 0.227 173 S C 1.642 176.319 174.600 0.129 0.000 0.986 173 S CA 0.130 58.379 58.200 0.081 0.000 0.929 173 S CB -0.752 62.482 63.200 0.057 0.000 0.769 173 S HN 0.522 nan 8.310 nan 0.000 0.529 174 L N 0.617 121.932 121.223 0.153 0.000 2.093 174 L HA 0.143 4.501 4.340 0.029 0.000 0.208 174 L C 2.463 179.613 176.870 0.467 0.000 1.085 174 L CA 1.227 56.193 54.840 0.209 0.000 0.755 174 L CB -0.365 41.731 42.059 0.062 0.000 0.904 174 L HN 0.364 nan 8.230 nan 0.000 0.435 175 I N -1.101 119.754 120.570 0.476 0.000 3.291 175 I HA -0.165 4.022 4.170 0.029 0.000 0.279 175 I C 2.214 178.572 176.117 0.402 0.000 1.294 175 I CA 0.214 61.839 61.300 0.541 0.000 1.428 175 I CB 0.147 38.275 38.000 0.212 0.000 1.070 175 I HN 0.185 nan 8.210 nan 0.000 0.478 176 S N 0.805 116.648 115.700 0.238 0.000 2.378 176 S HA -0.248 4.240 4.470 0.029 0.000 0.229 176 S C 1.837 176.442 174.600 0.009 0.000 1.052 176 S CA 2.186 60.442 58.200 0.094 0.000 1.084 176 S CB -0.316 62.915 63.200 0.051 0.000 0.950 176 S HN 0.739 nan 8.310 nan 0.000 0.440 177 S N -0.008 115.621 115.700 -0.119 0.000 2.634 177 S HA 0.261 4.749 4.470 0.029 0.000 0.221 177 S C -0.089 174.136 174.600 -0.625 0.000 0.952 177 S CA -0.416 57.552 58.200 -0.387 0.000 0.930 177 S CB -0.402 62.497 63.200 -0.502 0.000 0.780 177 S HN 0.271 nan 8.310 nan 0.000 0.498 178 F N 2.200 122.168 119.950 0.031 0.000 2.451 178 F HA 0.452 4.995 4.527 0.026 0.000 0.367 178 F C -1.934 173.837 175.800 -0.047 0.000 1.100 178 F CA -2.333 55.663 58.000 -0.006 0.000 1.171 178 F CB 1.755 40.745 39.000 -0.016 0.000 1.405 178 F HN -0.005 nan 8.300 nan 0.000 0.482 179 P HA -0.049 nan 4.420 nan 0.000 0.224 179 P C 1.550 178.858 177.300 0.014 0.000 1.157 179 P CA 1.001 64.116 63.100 0.024 0.000 0.799 179 P CB 0.613 32.311 31.700 -0.002 0.000 0.809 180 L N -0.953 120.286 121.223 0.025 0.000 2.093 180 L HA -0.086 4.272 4.340 0.029 0.000 0.208 180 L C 2.742 179.589 176.870 -0.037 0.000 1.085 180 L CA 1.025 55.863 54.840 -0.004 0.000 0.755 180 L CB -0.959 41.101 42.059 0.002 0.000 0.904 180 L HN -0.117 nan 8.230 nan 0.000 0.435 181 L N -0.260 120.933 121.223 -0.050 0.000 2.046 181 L HA -0.210 4.148 4.340 0.029 0.000 0.208 181 L C 2.652 179.433 176.870 -0.148 0.000 1.077 181 L CA 1.375 56.117 54.840 -0.162 0.000 0.747 181 L CB -0.462 41.396 42.059 -0.335 0.000 0.896 181 L HN 0.231 nan 8.230 nan 0.000 0.432 182 K N 0.066 120.416 120.400 -0.085 0.000 2.057 182 K HA -0.138 4.199 4.320 0.029 0.000 0.207 182 K C 2.213 178.773 176.600 -0.067 0.000 1.049 182 K CA 1.382 57.624 56.287 -0.075 0.000 0.931 182 K CB -0.238 32.243 32.500 -0.032 0.000 0.714 182 K HN 0.280 nan 8.250 nan 0.000 0.440 183 A N 1.372 124.160 122.820 -0.053 0.000 1.930 183 A HA -0.123 4.215 4.320 0.029 0.000 0.217 183 A C 2.087 179.634 177.584 -0.061 0.000 1.175 183 A CA 0.955 52.963 52.037 -0.048 0.000 0.627 183 A CB -0.398 18.579 19.000 -0.038 0.000 0.815 183 A HN 0.227 nan 8.150 nan 0.000 0.443 184 L N -0.038 121.139 121.223 -0.077 0.000 2.056 184 L HA -0.094 4.264 4.340 0.029 0.000 0.207 184 L C 2.234 179.066 176.870 -0.062 0.000 1.078 184 L CA 2.459 57.248 54.840 -0.084 0.000 0.749 184 L CB -0.494 41.506 42.059 -0.097 0.000 0.901 184 L HN 0.417 nan 8.230 nan 0.000 0.433 185 K N -1.331 119.018 120.400 -0.084 0.000 2.063 185 K HA -0.189 4.148 4.320 0.029 0.000 0.208 185 K C 1.826 178.432 176.600 0.011 0.000 1.048 185 K CA 2.048 58.296 56.287 -0.066 0.000 0.928 185 K CB -0.161 32.239 32.500 -0.166 0.000 0.713 185 K HN 0.429 nan 8.250 nan 0.000 0.442 186 T N 0.339 114.887 114.554 -0.009 0.000 2.812 186 T HA -0.039 4.328 4.350 0.029 0.000 0.264 186 T C 1.841 176.560 174.700 0.032 0.000 1.042 186 T CA 0.936 63.048 62.100 0.019 0.000 1.140 186 T CB -0.075 68.792 68.868 -0.000 0.000 0.870 186 T HN 0.279 nan 8.240 nan 0.000 0.445 187 R N 0.338 120.839 120.500 0.001 0.000 2.066 187 R HA 0.022 4.379 4.340 0.029 0.000 0.232 187 R C 2.362 178.685 176.300 0.038 0.000 1.131 187 R CA 1.032 57.129 56.100 -0.005 0.000 0.955 187 R CB -0.331 29.926 30.300 -0.073 0.000 0.851 187 R HN 0.273 nan 8.270 nan 0.000 0.432 188 I N 0.723 121.326 120.570 0.056 0.000 2.252 188 I HA -0.183 4.005 4.170 0.029 0.000 0.245 188 I C 1.996 178.205 176.117 0.153 0.000 1.102 188 I CA 1.425 62.795 61.300 0.117 0.000 1.385 188 I CB -1.052 37.023 38.000 0.125 0.000 1.064 188 I HN 0.045 nan 8.210 nan 0.000 0.414 189 S N 0.882 116.688 115.700 0.176 0.000 2.474 189 S HA -0.059 4.428 4.470 0.029 0.000 0.235 189 S C 1.507 176.179 174.600 0.121 0.000 0.997 189 S CA 0.669 58.991 58.200 0.205 0.000 0.949 189 S CB -0.265 63.105 63.200 0.283 0.000 0.766 189 S HN 0.498 nan 8.310 nan 0.000 0.517 190 N N 0.810 119.564 118.700 0.091 0.000 2.280 190 N HA 0.187 4.944 4.740 0.029 0.000 0.192 190 N C -0.294 175.249 175.510 0.056 0.000 1.109 190 N CA 0.025 53.112 53.050 0.063 0.000 0.855 190 N CB 0.240 38.757 38.487 0.049 0.000 0.974 190 N HN 0.360 nan 8.380 nan 0.000 0.482 191 L N 2.421 123.685 121.223 0.069 0.000 2.513 191 L HA 0.047 4.404 4.340 0.029 0.000 0.272 191 L C -1.040 175.852 176.870 0.038 0.000 1.187 191 L CA -1.113 53.764 54.840 0.061 0.000 0.895 191 L CB 0.314 42.419 42.059 0.077 0.000 1.147 191 L HN -0.168 nan 8.230 nan 0.000 0.483 192 P HA -0.240 nan 4.420 nan 0.000 0.217 192 P C 1.627 178.929 177.300 0.004 0.000 1.162 192 P CA 1.972 65.080 63.100 0.013 0.000 0.901 192 P CB -0.121 31.584 31.700 0.009 0.000 0.793 193 T N -2.906 111.646 114.554 -0.004 0.000 2.720 193 T HA -0.129 4.239 4.350 0.029 0.000 0.268 193 T C 1.800 176.485 174.700 -0.025 0.000 1.037 193 T CA 1.769 63.856 62.100 -0.022 0.000 1.144 193 T CB -1.521 67.319 68.868 -0.047 0.000 0.864 193 T HN -0.073 nan 8.240 nan 0.000 0.444 194 V N 1.550 121.454 119.914 -0.017 0.000 2.649 194 V HA 0.047 4.185 4.120 0.029 0.000 0.248 194 V C 2.745 178.833 176.094 -0.009 0.000 1.054 194 V CA 1.457 63.738 62.300 -0.031 0.000 1.073 194 V CB -0.644 31.206 31.823 0.046 0.000 0.699 194 V HN 0.496 nan 8.190 nan 0.000 0.463 195 K N 0.834 121.240 120.400 0.011 0.000 2.057 195 K HA -0.231 4.107 4.320 0.029 0.000 0.207 195 K C 2.267 178.856 176.600 -0.017 0.000 1.049 195 K CA 1.740 58.031 56.287 0.006 0.000 0.931 195 K CB -0.086 32.425 32.500 0.018 0.000 0.714 195 K HN 0.395 nan 8.250 nan 0.000 0.440 196 K N -0.178 120.218 120.400 -0.008 0.000 2.025 196 K HA -0.162 4.175 4.320 0.029 0.000 0.207 196 K C 2.012 178.599 176.600 -0.021 0.000 1.049 196 K CA 1.285 57.563 56.287 -0.016 0.000 0.933 196 K CB -0.281 32.216 32.500 -0.005 0.000 0.714 196 K HN 0.096 nan 8.250 nan 0.000 0.438 197 F N 1.747 121.578 119.950 -0.198 0.000 2.120 197 F HA -0.189 4.356 4.527 0.030 0.000 0.300 197 F C 1.619 177.221 175.800 -0.331 0.000 1.095 197 F CA 1.486 59.310 58.000 -0.294 0.000 1.249 197 F CB -0.083 38.652 39.000 -0.441 0.000 0.995 197 F HN 0.003 nan 8.300 nan 0.000 0.480 198 L N -0.480 120.584 121.223 -0.264 0.000 2.395 198 L HA -0.064 4.294 4.340 0.029 0.000 0.218 198 L C 0.965 177.695 176.870 -0.234 0.000 1.130 198 L CA 0.295 54.938 54.840 -0.329 0.000 0.826 198 L CB -0.526 41.404 42.059 -0.215 0.000 0.941 198 L HN 0.107 nan 8.230 nan 0.000 0.451 199 Q N 0.234 119.931 119.800 -0.171 0.000 2.354 199 Q HA 0.189 4.547 4.340 0.029 0.000 0.244 199 Q C -2.095 173.816 176.000 -0.149 0.000 0.969 199 Q CA -2.045 53.684 55.803 -0.123 0.000 0.885 199 Q CB 0.177 28.869 28.738 -0.078 0.000 1.241 199 Q HN -0.059 nan 8.270 nan 0.000 0.461 200 P HA -0.055 nan 4.420 nan 0.000 0.265 200 P C 0.370 177.611 177.300 -0.098 0.000 1.187 200 P CA 1.045 64.086 63.100 -0.099 0.000 0.766 200 P CB 0.439 32.101 31.700 -0.064 0.000 0.820 201 G N 1.109 109.848 108.800 -0.102 0.000 2.232 201 G HA2 -0.221 3.756 3.960 0.029 0.000 0.226 201 G HA3 -0.221 3.756 3.960 0.029 0.000 0.226 201 G C 0.502 175.338 174.900 -0.107 0.000 0.996 201 G CA 0.233 45.281 45.100 -0.087 0.000 0.626 201 G HN 0.791 nan 8.290 nan 0.000 0.509 202 S N 0.376 115.976 115.700 -0.165 0.000 2.652 202 S HA 0.652 5.140 4.470 0.029 0.000 0.267 202 S C -1.102 173.404 174.600 -0.157 0.000 1.201 202 S CA -0.209 57.886 58.200 -0.175 0.000 0.996 202 S CB 1.459 64.478 63.200 -0.301 0.000 1.054 202 S HN -0.001 nan 8.310 nan 0.000 0.561 203 P HA 0.199 nan 4.420 nan 0.000 0.245 203 P C 0.096 177.403 177.300 0.012 0.000 1.212 203 P CA -0.013 63.120 63.100 0.056 0.000 0.774 203 P CB -0.011 31.816 31.700 0.211 0.000 0.999 204 R N 1.650 121.898 120.500 -0.420 0.000 2.502 204 R HA 0.041 4.399 4.340 0.029 0.000 0.292 204 R C 0.106 176.314 176.300 -0.154 0.000 0.998 204 R CA 0.330 56.103 56.100 -0.545 0.000 1.056 204 R CB 0.253 29.819 30.300 -1.223 0.000 0.939 204 R HN -0.115 nan 8.270 nan 0.000 0.411 205 K N 5.421 125.839 120.400 0.030 0.000 2.098 205 K HA 0.416 4.754 4.320 0.029 0.000 0.258 205 K C -2.204 174.431 176.600 0.057 0.000 0.973 205 K CA -1.997 54.324 56.287 0.055 0.000 0.898 205 K CB 1.261 33.834 32.500 0.122 0.000 1.057 205 K HN 0.522 nan 8.250 nan 0.000 0.447 206 P HA 0.338 nan 4.420 nan 0.000 0.279 206 P C -2.600 174.726 177.300 0.043 0.000 1.276 206 P CA -1.686 61.435 63.100 0.035 0.000 0.801 206 P CB -0.500 31.204 31.700 0.008 0.000 1.127 207 P HA 0.166 nan 4.420 nan 0.000 0.269 207 P C 0.093 177.392 177.300 -0.003 0.000 1.215 207 P CA -0.014 63.094 63.100 0.014 0.000 0.780 207 P CB 0.183 31.898 31.700 0.026 0.000 0.898 208 M N 2.897 122.485 119.600 -0.020 0.000 2.219 208 M HA 0.093 4.591 4.480 0.029 0.000 0.353 208 M C -0.186 176.100 176.300 -0.024 0.000 1.304 208 M CA 0.185 55.470 55.300 -0.026 0.000 1.115 208 M CB 0.090 32.668 32.600 -0.038 0.000 1.664 208 M HN 0.309 nan 8.290 nan 0.000 0.459 209 D N 0.000 120.385 120.400 -0.024 0.000 6.856 209 D HA 0.000 4.658 4.640 0.029 0.000 0.175 209 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 209 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 209 D HN 0.000 nan 8.370 nan 0.000 0.683