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 2xzm_1_W DATA FIRST_RESID 2 DATA SEQUENCE ARGPKKHLKR INAPKSWMLN KLGGIWATRP SQGPHKLRES LPLSVLLKER DATA SEQUENCE LNYALNGRDV TLILNDKEQN VFVDGKVRRD KGYPTGLMDV VRIEKTDQSF DATA SEQUENCE RILYDTKGRF VLKSLSKEEA KYKLLKVTAK AIGPNQIPYI VTHDSRTIRF DATA SEQUENCE PNPEIKIGDT LKYDLVNNKI ENFAHLESGN VCYIQQGNNI GRVGIIQHIE DATA SEQUENCE KHQGSFDICH VKDAKGNAFA TRLGNIFVLG QGKKSWIELP SGDGVRETIL DATA SEQUENCE EERKRKFSY 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 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 R N 0.553 121.050 120.500 -0.005 0.000 2.265 3 R HA -0.204 4.136 4.340 0.000 0.000 0.256 3 R C 1.389 177.687 176.300 -0.004 0.000 1.120 3 R CA 2.638 58.735 56.100 -0.005 0.000 0.956 3 R CB -0.240 30.055 30.300 -0.008 0.000 0.925 3 R HN 1.557 nan 8.270 nan 0.000 0.448 4 G N -0.603 108.195 108.800 -0.002 0.000 3.403 4 G HA2 0.240 4.200 3.960 0.000 0.000 0.156 4 G HA3 0.240 4.200 3.960 0.000 0.000 0.156 4 G C -2.451 172.451 174.900 0.003 0.000 1.210 4 G CA -0.254 44.846 45.100 0.000 0.000 1.452 4 G HN 0.300 nan 8.290 nan 0.000 0.720 5 P HA 0.544 nan 4.420 nan 0.000 0.312 5 P C -1.103 176.210 177.300 0.020 0.000 1.499 5 P CA -0.710 62.398 63.100 0.013 0.000 1.128 5 P CB 2.724 34.432 31.700 0.013 0.000 1.264 6 K N 1.635 122.051 120.400 0.027 0.000 2.339 6 K HA 0.014 4.334 4.320 0.000 0.000 0.260 6 K C 0.587 177.227 176.600 0.067 0.000 0.989 6 K CA 0.330 56.642 56.287 0.042 0.000 0.888 6 K CB 0.775 33.306 32.500 0.052 0.000 0.983 6 K HN 0.605 nan 8.250 nan 0.000 0.515 7 K N -0.367 120.102 120.400 0.114 0.000 2.618 7 K HA 0.094 4.414 4.320 0.000 0.000 0.205 7 K C 0.023 176.806 176.600 0.306 0.000 1.445 7 K CA 0.044 56.436 56.287 0.176 0.000 1.034 7 K CB 0.669 33.270 32.500 0.169 0.000 1.209 7 K HN 0.582 nan 8.250 nan 0.000 0.627 8 H N -0.885 118.218 119.070 0.055 0.000 3.379 8 H HA 0.538 5.094 4.556 0.000 0.000 0.298 8 H C -1.443 173.992 175.328 0.177 0.000 1.672 8 H CA -1.177 54.926 56.048 0.092 0.000 1.446 8 H CB 1.721 31.559 29.762 0.127 0.000 1.710 8 H HN -0.092 nan 8.280 nan 0.000 0.791 9 L N 0.774 122.275 121.223 0.463 0.000 2.643 9 L HA 0.253 4.593 4.340 0.000 0.000 0.257 9 L C -1.839 175.249 176.870 0.364 0.000 0.922 9 L CA -0.670 54.358 54.840 0.313 0.000 0.909 9 L CB 1.866 44.044 42.059 0.199 0.000 1.424 9 L HN 0.385 nan 8.230 nan 0.000 0.422 10 K N 3.985 124.462 120.400 0.129 0.000 2.185 10 K HA 0.435 4.755 4.320 0.000 0.000 0.269 10 K C 0.693 177.263 176.600 -0.050 0.000 0.987 10 K CA -0.836 55.425 56.287 -0.043 0.000 0.865 10 K CB 1.870 34.277 32.500 -0.155 0.000 1.090 10 K HN 0.578 nan 8.250 nan 0.000 0.450 11 R N 1.635 122.100 120.500 -0.059 0.000 2.196 11 R HA -0.233 4.107 4.340 0.000 0.000 0.244 11 R C 1.889 178.154 176.300 -0.059 0.000 1.121 11 R CA 1.714 57.798 56.100 -0.027 0.000 0.930 11 R CB -0.467 29.802 30.300 -0.051 0.000 0.890 11 R HN 0.636 nan 8.270 nan 0.000 0.435 12 I N 1.017 121.533 120.570 -0.090 0.000 2.208 12 I HA -0.290 3.880 4.170 0.000 0.000 0.245 12 I C 1.891 177.950 176.117 -0.096 0.000 1.097 12 I CA 1.527 62.775 61.300 -0.088 0.000 1.363 12 I CB -0.904 37.038 38.000 -0.096 0.000 1.051 12 I HN 0.235 nan 8.210 nan 0.000 0.413 13 N N 0.937 119.575 118.700 -0.102 0.000 2.446 13 N HA 0.031 4.771 4.740 0.000 0.000 0.179 13 N C 0.567 175.972 175.510 -0.175 0.000 1.054 13 N CA 0.309 53.292 53.050 -0.112 0.000 0.905 13 N CB 0.065 38.503 38.487 -0.082 0.000 0.973 13 N HN 0.231 nan 8.380 nan 0.000 0.448 14 A N 1.892 124.584 122.820 -0.213 0.000 2.444 14 A HA 0.281 4.601 4.320 0.000 0.000 0.273 14 A C -1.975 175.283 177.584 -0.543 0.000 1.136 14 A CA -1.177 50.596 52.037 -0.440 0.000 0.799 14 A CB -0.413 18.359 19.000 -0.379 0.000 1.081 14 A HN 0.274 nan 8.150 nan 0.000 0.509 15 P HA -0.198 nan 4.420 nan 0.000 0.269 15 P C 0.266 177.328 177.300 -0.396 0.000 1.153 15 P CA 0.545 63.307 63.100 -0.563 0.000 0.754 15 P CB 0.507 31.766 31.700 -0.736 0.000 0.758 16 K N 1.990 122.280 120.400 -0.183 0.000 2.504 16 K HA -0.066 4.254 4.320 0.000 0.000 0.195 16 K C 1.868 178.468 176.600 0.001 0.000 1.036 16 K CA 1.088 57.337 56.287 -0.063 0.000 0.984 16 K CB -0.077 32.411 32.500 -0.019 0.000 0.788 16 K HN 0.550 nan 8.250 nan 0.000 0.488 17 S N -0.594 115.086 115.700 -0.033 0.000 2.453 17 S HA -0.099 4.371 4.470 0.000 0.000 0.231 17 S C 1.042 175.727 174.600 0.143 0.000 1.005 17 S CA 0.130 58.374 58.200 0.074 0.000 0.949 17 S CB -0.313 62.903 63.200 0.027 0.000 0.774 17 S HN 0.360 nan 8.310 nan 0.000 0.510 18 W N 1.642 122.823 121.300 -0.198 0.000 3.180 18 W HA 0.486 5.146 4.660 0.000 0.000 0.254 18 W C 0.614 177.089 176.519 -0.074 0.000 1.318 18 W CA -1.394 55.845 57.345 -0.177 0.000 1.608 18 W CB -1.133 28.227 29.460 -0.165 0.000 1.124 18 W HN 0.180 nan 8.180 nan 0.000 0.694 19 M N 0.234 119.934 119.600 0.166 0.000 2.169 19 M HA -0.268 4.212 4.480 0.000 0.000 0.196 19 M C -0.038 176.328 176.300 0.110 0.000 0.355 19 M CA 0.845 56.212 55.300 0.112 0.000 0.396 19 M CB -2.272 30.389 32.600 0.102 0.000 1.125 19 M HN -0.030 nan 8.290 nan 0.000 0.939 20 L N 0.255 121.552 121.223 0.124 0.000 2.464 20 L HA 0.147 4.487 4.340 0.000 0.000 0.264 20 L C 1.336 178.248 176.870 0.070 0.000 1.199 20 L CA 0.211 55.121 54.840 0.117 0.000 0.818 20 L CB 0.580 42.729 42.059 0.151 0.000 1.102 20 L HN 0.353 nan 8.230 nan 0.000 0.473 21 N N 1.613 120.354 118.700 0.067 0.000 2.400 21 N HA -0.033 4.708 4.740 0.000 0.000 0.267 21 N C 0.564 176.094 175.510 0.033 0.000 1.208 21 N CA -0.614 52.463 53.050 0.046 0.000 0.951 21 N CB 0.556 39.072 38.487 0.047 0.000 1.227 21 N HN 0.457 nan 8.380 nan 0.000 0.488 22 K N 2.754 123.166 120.400 0.020 0.000 2.009 22 K HA -0.179 4.141 4.320 0.000 0.000 0.210 22 K C 1.676 178.275 176.600 -0.002 0.000 1.049 22 K CA 0.979 57.267 56.287 0.003 0.000 0.929 22 K CB -0.612 31.887 32.500 -0.002 0.000 0.714 22 K HN 0.503 nan 8.250 nan 0.000 0.440 23 L N 1.235 122.460 121.223 0.004 0.000 2.131 23 L HA -0.046 4.295 4.340 0.000 0.000 0.210 23 L C 1.782 178.657 176.870 0.009 0.000 1.092 23 L CA 1.903 56.744 54.840 0.003 0.000 0.759 23 L CB -1.169 40.894 42.059 0.007 0.000 0.903 23 L HN 0.335 nan 8.230 nan 0.000 0.435 24 G N -0.663 108.150 108.800 0.020 0.000 4.004 24 G HA2 -0.330 3.630 3.960 0.000 0.000 0.252 24 G HA3 -0.330 3.630 3.960 0.000 0.000 0.252 24 G C 0.870 175.791 174.900 0.036 0.000 0.862 24 G CA 1.181 46.301 45.100 0.033 0.000 0.721 24 G HN 0.757 nan 8.290 nan 0.000 1.453 25 G N -2.104 106.722 108.800 0.043 0.000 3.244 25 G HA2 0.533 4.493 3.960 0.000 0.000 0.197 25 G HA3 0.533 4.493 3.960 0.000 0.000 0.197 25 G C 0.774 175.670 174.900 -0.006 0.000 1.531 25 G CA 0.523 45.656 45.100 0.055 0.000 0.747 25 G HN 0.570 nan 8.290 nan 0.000 0.763 26 I N -1.777 118.769 120.570 -0.040 0.000 5.061 26 I HA 0.288 4.458 4.170 0.000 0.000 0.336 26 I C 0.264 176.091 176.117 -0.483 0.000 1.247 26 I CA -0.143 60.964 61.300 -0.323 0.000 1.418 26 I CB 0.821 38.500 38.000 -0.535 0.000 1.467 26 I HN 0.282 nan 8.210 nan 0.000 0.510 27 W N 1.460 122.783 121.300 0.039 0.000 3.057 27 W HA 0.777 5.437 4.660 0.000 0.000 0.517 27 W C -0.187 176.366 176.519 0.057 0.000 1.448 27 W CA -0.401 56.972 57.345 0.046 0.000 1.218 27 W CB 0.322 29.806 29.460 0.041 0.000 2.655 27 W HN -0.158 nan 8.180 nan 0.000 0.703 28 A N -0.153 122.894 122.820 0.379 0.000 2.596 28 A HA 0.446 4.766 4.320 0.000 0.000 0.305 28 A C -0.674 177.071 177.584 0.268 0.000 1.032 28 A CA -0.886 51.325 52.037 0.290 0.000 0.776 28 A CB -0.457 18.725 19.000 0.304 0.000 1.253 28 A HN 0.596 nan 8.150 nan 0.000 0.402 29 T N 1.026 115.698 114.554 0.196 0.000 2.750 29 T HA 0.195 4.545 4.350 0.000 0.000 0.277 29 T C 0.399 175.223 174.700 0.207 0.000 0.996 29 T CA 0.440 62.611 62.100 0.117 0.000 1.195 29 T CB -0.194 68.686 68.868 0.020 0.000 0.963 29 T HN 0.762 nan 8.240 nan 0.000 0.516 30 R N 4.087 124.672 120.500 0.142 0.000 2.267 30 R HA 0.260 4.600 4.340 0.000 0.000 0.319 30 R C -2.512 173.869 176.300 0.136 0.000 1.067 30 R CA -1.874 54.327 56.100 0.169 0.000 0.936 30 R CB 0.014 30.381 30.300 0.111 0.000 1.006 30 R HN 0.349 nan 8.270 nan 0.000 0.452 31 P HA -0.060 nan 4.420 nan 0.000 0.263 31 P C -0.984 176.352 177.300 0.059 0.000 1.175 31 P CA 0.499 63.676 63.100 0.128 0.000 0.761 31 P CB 0.715 32.531 31.700 0.193 0.000 0.794 32 S N 2.356 118.063 115.700 0.011 0.000 2.562 32 S HA 0.137 4.607 4.470 0.000 0.000 0.275 32 S C -0.069 174.504 174.600 -0.046 0.000 1.281 32 S CA -0.711 57.479 58.200 -0.017 0.000 1.045 32 S CB 0.340 63.522 63.200 -0.030 0.000 0.962 32 S HN 0.378 nan 8.310 nan 0.000 0.503 33 Q N 1.452 121.233 119.800 -0.032 0.000 2.292 33 Q HA 0.293 4.633 4.340 0.000 0.000 0.290 33 Q C 0.779 176.725 176.000 -0.090 0.000 1.161 33 Q CA 0.044 55.824 55.803 -0.039 0.000 0.974 33 Q CB 0.031 28.755 28.738 -0.023 0.000 1.136 33 Q HN 0.846 nan 8.270 nan 0.000 0.398 34 G N 2.653 111.383 108.800 -0.118 0.000 3.187 34 G HA2 0.290 4.250 3.960 0.000 0.000 0.175 34 G HA3 0.290 4.250 3.960 0.000 0.000 0.175 34 G C -1.869 172.932 174.900 -0.163 0.000 1.112 34 G CA -0.455 44.524 45.100 -0.202 0.000 0.821 34 G HN 0.461 nan 8.290 nan 0.000 0.636 35 P HA 0.094 nan 4.420 nan 0.000 0.220 35 P C -0.212 176.848 177.300 -0.399 0.000 1.152 35 P CA 0.891 63.826 63.100 -0.276 0.000 0.812 35 P CB 0.247 31.798 31.700 -0.249 0.000 0.792 36 H N 0.473 119.545 119.070 0.002 0.000 2.569 36 H HA 0.257 4.814 4.556 0.000 0.000 0.357 36 H C 0.468 175.838 175.328 0.070 0.000 1.153 36 H CA -0.862 55.233 56.048 0.078 0.000 1.193 36 H CB 2.053 31.905 29.762 0.151 0.000 1.602 36 H HN 0.072 nan 8.280 nan 0.000 0.523 37 K N 1.620 122.149 120.400 0.215 0.000 2.319 37 K HA 0.084 4.404 4.320 0.000 0.000 0.265 37 K C 1.045 177.748 176.600 0.172 0.000 1.000 37 K CA -0.538 55.838 56.287 0.149 0.000 0.943 37 K CB 1.321 33.897 32.500 0.126 0.000 0.950 37 K HN 0.421 nan 8.250 nan 0.000 0.485 38 L N 0.972 122.269 121.223 0.122 0.000 1.997 38 L HA -0.317 4.023 4.340 0.000 0.000 0.227 38 L C 2.796 179.750 176.870 0.140 0.000 1.087 38 L CA 1.747 56.660 54.840 0.123 0.000 0.797 38 L CB -0.340 41.762 42.059 0.071 0.000 0.902 38 L HN 0.717 nan 8.230 nan 0.000 0.441 39 R N 0.142 120.700 120.500 0.095 0.000 2.091 39 R HA -0.097 4.243 4.340 0.000 0.000 0.238 39 R C 0.773 177.196 176.300 0.205 0.000 1.136 39 R CA 1.000 57.143 56.100 0.072 0.000 0.959 39 R CB -0.676 29.655 30.300 0.053 0.000 0.856 39 R HN 0.512 nan 8.270 nan 0.000 0.437 40 E N 1.844 122.218 120.200 0.290 0.000 1.964 40 E HA 0.102 4.452 4.350 0.000 0.000 0.264 40 E C -0.481 176.403 176.600 0.473 0.000 1.120 40 E CA -0.215 56.466 56.400 0.467 0.000 1.061 40 E CB 0.281 30.216 29.700 0.392 0.000 1.190 40 E HN 0.227 nan 8.360 nan 0.000 0.459 41 S N 1.401 117.415 115.700 0.523 0.000 2.627 41 S HA 0.383 4.854 4.470 0.000 0.000 0.268 41 S C -1.748 173.019 174.600 0.278 0.000 1.130 41 S CA -1.093 57.357 58.200 0.417 0.000 0.819 41 S CB 1.488 64.862 63.200 0.290 0.000 1.100 41 S HN 0.171 nan 8.310 nan 0.000 0.465 42 L N 2.172 123.500 121.223 0.175 0.000 2.518 42 L HA 0.578 4.918 4.340 0.000 0.000 0.262 42 L C -2.798 173.956 176.870 -0.193 0.000 0.982 42 L CA -1.615 53.106 54.840 -0.198 0.000 0.873 42 L CB 1.835 43.912 42.059 0.030 0.000 1.198 42 L HN 0.664 nan 8.230 nan 0.000 0.427 43 P HA 0.098 nan 4.420 nan 0.000 0.268 43 P C 1.237 178.412 177.300 -0.208 0.000 1.205 43 P CA -0.251 62.730 63.100 -0.198 0.000 0.771 43 P CB 1.240 32.799 31.700 -0.235 0.000 0.858 44 L N 2.577 123.750 121.223 -0.082 0.000 1.997 44 L HA -0.311 4.029 4.340 0.000 0.000 0.216 44 L C 2.852 179.638 176.870 -0.140 0.000 1.074 44 L CA 2.782 57.564 54.840 -0.097 0.000 0.763 44 L CB -1.659 40.367 42.059 -0.056 0.000 0.890 44 L HN 0.478 nan 8.230 nan 0.000 0.434 45 S N -0.276 115.349 115.700 -0.125 0.000 2.389 45 S HA -0.213 4.257 4.470 0.000 0.000 0.231 45 S C 1.870 176.374 174.600 -0.159 0.000 1.052 45 S CA 1.875 60.005 58.200 -0.118 0.000 1.053 45 S CB -1.064 62.081 63.200 -0.092 0.000 0.886 45 S HN 0.222 nan 8.310 nan 0.000 0.456 46 V N 1.561 121.316 119.914 -0.266 0.000 2.358 46 V HA -0.051 4.069 4.120 0.000 0.000 0.246 46 V C 2.515 178.464 176.094 -0.242 0.000 1.047 46 V CA 1.583 63.688 62.300 -0.326 0.000 1.035 46 V CB -0.949 30.465 31.823 -0.682 0.000 0.658 46 V HN 0.491 nan 8.190 nan 0.000 0.452 47 L N 0.189 121.271 121.223 -0.236 0.000 2.079 47 L HA -0.149 4.191 4.340 0.000 0.000 0.210 47 L C 2.023 178.783 176.870 -0.183 0.000 1.081 47 L CA 2.088 56.813 54.840 -0.193 0.000 0.752 47 L CB -0.510 41.444 42.059 -0.176 0.000 0.896 47 L HN 0.339 nan 8.230 nan 0.000 0.433 48 L N -3.062 118.070 121.223 -0.151 0.000 2.269 48 L HA 0.084 4.424 4.340 0.000 0.000 0.200 48 L C 2.322 179.170 176.870 -0.036 0.000 1.069 48 L CA 0.255 55.027 54.840 -0.114 0.000 0.804 48 L CB -0.887 41.114 42.059 -0.097 0.000 0.987 48 L HN -0.019 nan 8.230 nan 0.000 0.468 49 K N 1.168 121.542 120.400 -0.044 0.000 1.963 49 K HA -0.141 4.179 4.320 0.000 0.000 0.216 49 K C 2.044 178.639 176.600 -0.009 0.000 1.045 49 K CA 1.959 58.237 56.287 -0.016 0.000 0.954 49 K CB -0.122 32.363 32.500 -0.026 0.000 0.732 49 K HN 0.141 nan 8.250 nan 0.000 0.442 50 E N 0.209 120.391 120.200 -0.030 0.000 2.158 50 E HA -0.076 4.274 4.350 0.000 0.000 0.191 50 E C 1.816 178.408 176.600 -0.012 0.000 0.982 50 E CA 0.782 57.174 56.400 -0.014 0.000 0.823 50 E CB 0.056 29.747 29.700 -0.015 0.000 0.766 50 E HN 0.094 nan 8.360 nan 0.000 0.468 51 R N 0.495 120.969 120.500 -0.044 0.000 2.060 51 R HA 0.121 4.461 4.340 0.000 0.000 0.206 51 R C 2.028 178.318 176.300 -0.015 0.000 1.226 51 R CA 0.983 57.059 56.100 -0.041 0.000 1.002 51 R CB -0.893 29.350 30.300 -0.094 0.000 0.791 51 R HN 0.076 nan 8.270 nan 0.000 0.489 52 L N 0.318 121.508 121.223 -0.057 0.000 2.013 52 L HA -0.212 4.129 4.340 0.000 0.000 0.212 52 L C 1.092 178.067 176.870 0.175 0.000 1.073 52 L CA 1.791 56.648 54.840 0.028 0.000 0.753 52 L CB -0.414 41.567 42.059 -0.129 0.000 0.890 52 L HN 0.629 nan 8.230 nan 0.000 0.432 53 N N -3.407 115.375 118.700 0.135 0.000 3.031 53 N HA -0.213 4.527 4.740 0.000 0.000 0.232 53 N C 0.730 176.326 175.510 0.144 0.000 0.958 53 N CA 0.607 53.720 53.050 0.105 0.000 0.964 53 N CB -1.138 37.390 38.487 0.068 0.000 1.086 53 N HN 0.258 nan 8.380 nan 0.000 0.558 54 Y N 0.482 120.757 120.300 -0.041 0.000 2.181 54 Y HA 0.138 4.689 4.550 0.000 0.000 0.288 54 Y C 1.995 177.879 175.900 -0.026 0.000 1.146 54 Y CA 1.912 59.994 58.100 -0.031 0.000 1.164 54 Y CB -0.469 37.967 38.460 -0.040 0.000 0.982 54 Y HN 0.340 nan 8.280 nan 0.000 0.515 55 A N -1.389 121.515 122.820 0.138 0.000 2.529 55 A HA 0.548 4.869 4.320 0.000 0.000 0.269 55 A C 0.320 177.926 177.584 0.036 0.000 1.509 55 A CA 0.089 52.163 52.037 0.061 0.000 0.857 55 A CB 0.352 19.370 19.000 0.029 0.000 1.531 55 A HN 0.257 nan 8.150 nan 0.000 0.541 56 L N -2.292 118.943 121.223 0.019 0.000 2.150 56 L HA 0.206 4.546 4.340 0.000 0.000 0.136 56 L C 0.321 177.198 176.870 0.011 0.000 1.629 56 L CA 0.603 55.451 54.840 0.014 0.000 1.014 56 L CB -0.544 41.522 42.059 0.011 0.000 1.812 56 L HN 0.907 nan 8.230 nan 0.000 0.446 57 N N 0.222 118.928 118.700 0.010 0.000 2.297 57 N HA 0.178 4.918 4.740 0.000 0.000 0.232 57 N C 1.037 176.550 175.510 0.006 0.000 1.311 57 N CA 1.182 54.238 53.050 0.010 0.000 0.897 57 N CB 0.807 39.299 38.487 0.008 0.000 1.137 57 N HN 0.513 nan 8.380 nan 0.000 0.449 58 G N 0.537 109.340 108.800 0.006 0.000 2.418 58 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 58 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 58 G C 1.415 176.311 174.900 -0.007 0.000 1.158 58 G CA 0.543 45.642 45.100 -0.001 0.000 0.771 58 G HN 0.715 nan 8.290 nan 0.000 0.545 59 R N 0.469 120.966 120.500 -0.004 0.000 2.152 59 R HA -0.084 4.256 4.340 0.000 0.000 0.232 59 R C 1.865 178.163 176.300 -0.004 0.000 1.117 59 R CA 1.330 57.427 56.100 -0.006 0.000 0.981 59 R CB -0.351 29.947 30.300 -0.003 0.000 0.870 59 R HN 0.250 nan 8.270 nan 0.000 0.451 60 D N -0.003 120.397 120.400 -0.000 0.000 2.116 60 D HA -0.171 4.470 4.640 0.000 0.000 0.193 60 D C 1.845 178.146 176.300 0.002 0.000 0.998 60 D CA 1.498 55.501 54.000 0.004 0.000 0.836 60 D CB 0.010 40.816 40.800 0.010 0.000 0.951 60 D HN 0.107 nan 8.370 nan 0.000 0.449 61 V N 1.058 120.969 119.914 -0.006 0.000 2.223 61 V HA -0.243 3.877 4.120 0.000 0.000 0.244 61 V C 2.542 178.626 176.094 -0.018 0.000 1.045 61 V CA 2.067 64.357 62.300 -0.016 0.000 1.000 61 V CB -0.910 30.897 31.823 -0.027 0.000 0.635 61 V HN 0.212 nan 8.190 nan 0.000 0.445 62 T N 0.794 115.337 114.554 -0.018 0.000 2.774 62 T HA -0.277 4.073 4.350 0.000 0.000 0.264 62 T C 1.635 176.326 174.700 -0.016 0.000 1.037 62 T CA 2.041 64.130 62.100 -0.019 0.000 1.152 62 T CB -0.380 68.478 68.868 -0.017 0.000 0.842 62 T HN 0.311 nan 8.240 nan 0.000 0.483 63 L N -0.097 121.120 121.223 -0.010 0.000 1.982 63 L HA 0.038 4.379 4.340 0.000 0.000 0.206 63 L C 2.506 179.372 176.870 -0.008 0.000 1.078 63 L CA 1.220 56.056 54.840 -0.006 0.000 0.749 63 L CB -0.755 41.305 42.059 0.001 0.000 0.894 63 L HN 0.208 nan 8.230 nan 0.000 0.436 64 I N 0.560 121.128 120.570 -0.004 0.000 2.121 64 I HA -0.380 3.791 4.170 0.000 0.000 0.243 64 I C 2.388 178.489 176.117 -0.026 0.000 1.047 64 I CA 1.768 63.064 61.300 -0.005 0.000 1.308 64 I CB -0.451 37.549 38.000 -0.001 0.000 1.015 64 I HN 0.292 nan 8.210 nan 0.000 0.410 65 L N -0.350 120.850 121.223 -0.037 0.000 2.492 65 L HA -0.011 4.329 4.340 0.000 0.000 0.223 65 L C 1.859 178.700 176.870 -0.048 0.000 1.132 65 L CA 0.598 55.405 54.840 -0.055 0.000 0.850 65 L CB -0.596 41.429 42.059 -0.057 0.000 0.966 65 L HN 0.358 nan 8.230 nan 0.000 0.454 66 N N -0.782 117.898 118.700 -0.033 0.000 2.368 66 N HA -0.042 4.698 4.740 0.000 0.000 0.178 66 N C 0.392 175.889 175.510 -0.022 0.000 1.076 66 N CA 0.131 53.165 53.050 -0.027 0.000 0.889 66 N CB 0.531 39.005 38.487 -0.021 0.000 1.040 66 N HN 0.222 nan 8.380 nan 0.000 0.463 67 D N 1.773 122.163 120.400 -0.017 0.000 2.493 67 D HA -0.050 4.591 4.640 0.000 0.000 0.240 67 D C 0.322 176.617 176.300 -0.010 0.000 1.142 67 D CA 0.293 54.288 54.000 -0.009 0.000 0.872 67 D CB 0.795 41.595 40.800 -0.000 0.000 1.173 67 D HN 0.053 nan 8.370 nan 0.000 0.467 68 K N 2.664 123.061 120.400 -0.005 0.000 2.699 68 K HA -0.103 4.217 4.320 0.000 0.000 0.197 68 K C 0.983 177.587 176.600 0.006 0.000 1.017 68 K CA 0.525 56.811 56.287 -0.002 0.000 1.006 68 K CB 0.286 32.786 32.500 0.001 0.000 0.819 68 K HN 0.499 nan 8.250 nan 0.000 0.493 69 E N 0.343 120.549 120.200 0.010 0.000 2.372 69 E HA 0.012 4.362 4.350 0.000 0.000 0.201 69 E C -0.614 176.009 176.600 0.039 0.000 0.938 69 E CA -0.018 56.398 56.400 0.028 0.000 0.944 69 E CB 0.472 30.192 29.700 0.034 0.000 0.937 69 E HN 0.203 nan 8.360 nan 0.000 0.495 70 Q N 0.726 120.527 119.800 0.003 0.000 2.336 70 Q HA -0.121 4.220 4.340 0.000 0.000 0.332 70 Q C -0.279 175.746 176.000 0.042 0.000 1.265 70 Q CA 0.111 55.891 55.803 -0.038 0.000 0.828 70 Q CB -0.862 27.852 28.738 -0.039 0.000 0.984 70 Q HN 0.286 nan 8.270 nan 0.000 0.317 71 N N 0.131 118.833 118.700 0.003 0.000 2.220 71 N HA 0.096 4.836 4.740 0.000 0.000 0.195 71 N C 0.238 175.787 175.510 0.065 0.000 1.123 71 N CA 0.918 54.009 53.050 0.068 0.000 0.874 71 N CB 1.261 39.774 38.487 0.043 0.000 0.995 71 N HN 0.374 nan 8.380 nan 0.000 0.498 72 V N -1.259 118.617 119.914 -0.064 0.000 2.531 72 V HA 0.657 4.778 4.120 0.000 0.000 0.301 72 V C -1.133 174.810 176.094 -0.251 0.000 1.034 72 V CA -0.879 61.371 62.300 -0.083 0.000 0.865 72 V CB 1.012 32.748 31.823 -0.146 0.000 0.995 72 V HN -0.180 nan 8.190 nan 0.000 0.424 73 F N 2.945 122.847 119.950 -0.080 0.000 2.520 73 F HA 0.805 5.332 4.527 0.000 0.000 0.322 73 F C -0.079 175.669 175.800 -0.087 0.000 1.103 73 F CA -0.880 57.073 58.000 -0.078 0.000 0.926 73 F CB 2.575 41.553 39.000 -0.038 0.000 1.154 73 F HN 0.437 nan 8.300 nan 0.000 0.453 74 V N 2.612 122.527 119.914 0.002 0.000 2.407 74 V HA 0.282 4.402 4.120 0.000 0.000 0.291 74 V C -0.775 175.343 176.094 0.040 0.000 1.018 74 V CA -1.269 61.011 62.300 -0.033 0.000 0.842 74 V CB 1.340 33.010 31.823 -0.256 0.000 0.996 74 V HN 0.799 nan 8.190 nan 0.000 0.426 75 D N 4.214 124.670 120.400 0.093 0.000 2.735 75 D HA -0.192 4.448 4.640 0.000 0.000 0.235 75 D C 1.317 177.688 176.300 0.118 0.000 1.175 75 D CA 1.500 55.564 54.000 0.107 0.000 0.683 75 D CB -0.849 40.007 40.800 0.094 0.000 1.008 75 D HN 1.481 nan 8.370 nan 0.000 0.416 76 G N -0.162 108.723 108.800 0.143 0.000 2.203 76 G HA2 -0.363 3.597 3.960 0.000 0.000 0.263 76 G HA3 -0.363 3.597 3.960 0.000 0.000 0.263 76 G C 0.209 175.252 174.900 0.239 0.000 1.012 76 G CA 1.133 46.327 45.100 0.157 0.000 0.749 76 G HN 0.559 nan 8.290 nan 0.000 0.512 77 K N -1.197 119.355 120.400 0.254 0.000 2.482 77 K HA 0.674 4.994 4.320 0.000 0.000 0.257 77 K C -0.094 176.451 176.600 -0.091 0.000 0.969 77 K CA -1.077 55.292 56.287 0.137 0.000 0.842 77 K CB 2.679 35.196 32.500 0.027 0.000 1.359 77 K HN 0.038 nan 8.250 nan 0.000 0.441 78 V N 2.282 122.004 119.914 -0.321 0.000 2.607 78 V HA 0.425 4.545 4.120 0.000 0.000 0.289 78 V C -0.116 175.725 176.094 -0.423 0.000 1.053 78 V CA -0.568 61.310 62.300 -0.703 0.000 0.996 78 V CB 0.909 32.388 31.823 -0.573 0.000 0.995 78 V HN 0.583 nan 8.190 nan 0.000 0.476 79 R N 3.660 123.895 120.500 -0.441 0.000 2.628 79 R HA 0.566 4.907 4.340 0.000 0.000 0.288 79 R C -0.470 175.697 176.300 -0.221 0.000 0.980 79 R CA -0.642 55.265 56.100 -0.321 0.000 0.891 79 R CB 2.091 32.111 30.300 -0.466 0.000 1.188 79 R HN 0.649 nan 8.270 nan 0.000 0.450 80 R N 0.655 121.080 120.500 -0.125 0.000 2.661 80 R HA 0.151 4.492 4.340 0.000 0.000 0.429 80 R C -0.830 175.450 176.300 -0.034 0.000 1.044 80 R CA -0.390 55.660 56.100 -0.084 0.000 1.065 80 R CB 0.682 30.935 30.300 -0.077 0.000 1.377 80 R HN 0.463 nan 8.270 nan 0.000 0.600 81 D N 0.366 120.765 120.400 -0.001 0.000 2.440 81 D HA 0.164 4.804 4.640 0.000 0.000 0.239 81 D C 0.721 177.038 176.300 0.028 0.000 1.084 81 D CA -0.575 53.447 54.000 0.037 0.000 0.843 81 D CB 1.305 42.171 40.800 0.111 0.000 1.097 81 D HN -0.158 nan 8.370 nan 0.000 0.531 82 K N 2.192 122.590 120.400 -0.002 0.000 2.259 82 K HA -0.126 4.195 4.320 0.000 0.000 0.206 82 K C 1.126 177.715 176.600 -0.019 0.000 1.044 82 K CA 1.421 57.696 56.287 -0.020 0.000 0.931 82 K CB 0.033 32.516 32.500 -0.029 0.000 0.726 82 K HN 0.484 nan 8.250 nan 0.000 0.467 83 G N -0.159 108.647 108.800 0.010 0.000 4.885 83 G HA2 0.043 4.003 3.960 0.000 0.000 0.263 83 G HA3 0.043 4.003 3.960 0.000 0.000 0.263 83 G C -1.155 173.776 174.900 0.053 0.000 1.168 83 G CA -0.562 44.542 45.100 0.006 0.000 0.906 83 G HN 0.125 nan 8.290 nan 0.000 0.575 84 Y N 2.920 123.202 120.300 -0.030 0.000 2.544 84 Y HA 0.284 4.834 4.550 0.000 0.000 0.330 84 Y C -1.808 174.105 175.900 0.022 0.000 1.136 84 Y CA -2.045 56.055 58.100 0.000 0.000 1.417 84 Y CB 1.115 39.569 38.460 -0.011 0.000 1.229 84 Y HN 0.125 nan 8.280 nan 0.000 0.532 85 P HA -0.008 nan 4.420 nan 0.000 0.256 85 P C -0.557 176.868 177.300 0.208 0.000 1.688 85 P CA -0.195 62.932 63.100 0.046 0.000 1.162 85 P CB -0.671 31.046 31.700 0.028 0.000 1.870 86 T N 0.881 115.599 114.554 0.273 0.000 2.829 86 T HA 0.400 4.750 4.350 0.000 0.000 0.293 86 T C 0.856 175.565 174.700 0.015 0.000 0.970 86 T CA -0.321 61.925 62.100 0.243 0.000 1.168 86 T CB 0.667 69.630 68.868 0.158 0.000 0.911 86 T HN 0.300 nan 8.240 nan 0.000 0.535 87 G N 2.412 110.963 108.800 -0.415 0.000 2.887 87 G HA2 0.570 4.530 3.960 0.000 0.000 0.277 87 G HA3 0.570 4.530 3.960 0.000 0.000 0.277 87 G C -0.503 174.119 174.900 -0.464 0.000 1.346 87 G CA -1.268 43.153 45.100 -1.132 0.000 1.058 87 G HN 0.857 nan 8.290 nan 0.000 0.535 88 L N 0.395 121.490 121.223 -0.212 0.000 2.525 88 L HA 0.216 4.556 4.340 0.000 0.000 0.278 88 L C 1.098 178.154 176.870 0.310 0.000 1.218 88 L CA 0.539 55.446 54.840 0.112 0.000 0.878 88 L CB -0.072 42.153 42.059 0.276 0.000 1.127 88 L HN 0.665 nan 8.230 nan 0.000 0.492 89 M N 2.212 121.954 119.600 0.238 0.000 2.732 89 M HA -0.224 4.256 4.480 0.000 0.000 0.207 89 M C -0.586 175.864 176.300 0.251 0.000 0.513 89 M CA 0.590 56.039 55.300 0.247 0.000 0.652 89 M CB -2.144 30.680 32.600 0.375 0.000 2.410 89 M HN 0.663 nan 8.290 nan 0.000 0.660 90 D N -0.232 120.280 120.400 0.187 0.000 2.440 90 D HA 0.752 5.392 4.640 0.000 0.000 0.258 90 D C 0.159 176.547 176.300 0.146 0.000 1.092 90 D CA -0.302 53.807 54.000 0.182 0.000 1.016 90 D CB 1.657 42.563 40.800 0.176 0.000 1.141 90 D HN 0.064 nan 8.370 nan 0.000 0.552 91 V N 0.923 120.923 119.914 0.142 0.000 2.409 91 V HA 0.342 4.462 4.120 0.000 0.000 0.290 91 V C -0.237 175.935 176.094 0.130 0.000 1.017 91 V CA -0.902 61.478 62.300 0.134 0.000 0.841 91 V CB 1.471 33.370 31.823 0.126 0.000 1.003 91 V HN 0.368 nan 8.190 nan 0.000 0.426 92 V N 2.367 122.372 119.914 0.152 0.000 2.417 92 V HA 0.714 4.834 4.120 0.000 0.000 0.291 92 V C -0.227 175.978 176.094 0.185 0.000 1.024 92 V CA -0.845 61.533 62.300 0.130 0.000 0.861 92 V CB 1.638 33.498 31.823 0.061 0.000 0.985 92 V HN 0.911 nan 8.190 nan 0.000 0.436 93 R N 4.109 124.708 120.500 0.165 0.000 2.494 93 R HA 0.662 5.003 4.340 0.000 0.000 0.305 93 R C -1.132 175.262 176.300 0.157 0.000 0.959 93 R CA -0.873 55.324 56.100 0.162 0.000 0.864 93 R CB 1.737 32.088 30.300 0.086 0.000 1.159 93 R HN 0.881 nan 8.270 nan 0.000 0.446 94 I N 4.893 125.530 120.570 0.112 0.000 2.276 94 I HA 0.026 4.196 4.170 0.000 0.000 0.290 94 I C 1.212 177.393 176.117 0.107 0.000 1.109 94 I CA -0.312 61.021 61.300 0.056 0.000 1.229 94 I CB 1.105 39.069 38.000 -0.061 0.000 1.452 94 I HN 0.774 nan 8.210 nan 0.000 0.497 95 E N 5.472 125.778 120.200 0.177 0.000 2.154 95 E HA -0.301 4.049 4.350 0.000 0.000 0.240 95 E C 1.581 178.234 176.600 0.089 0.000 1.059 95 E CA 1.956 58.438 56.400 0.136 0.000 0.954 95 E CB 0.039 29.905 29.700 0.275 0.000 0.842 95 E HN 0.318 nan 8.360 nan 0.000 0.508 96 K N -0.675 119.789 120.400 0.107 0.000 2.587 96 K HA -0.125 4.195 4.320 0.000 0.000 0.196 96 K C 1.046 177.707 176.600 0.101 0.000 1.046 96 K CA 1.586 57.930 56.287 0.096 0.000 0.930 96 K CB -0.275 32.288 32.500 0.105 0.000 0.771 96 K HN 0.343 nan 8.250 nan 0.000 0.492 97 T N -1.227 113.394 114.554 0.111 0.000 3.186 97 T HA -0.037 4.314 4.350 0.000 0.000 0.292 97 T C -0.243 174.512 174.700 0.091 0.000 0.915 97 T CA -0.436 61.736 62.100 0.120 0.000 0.902 97 T CB 0.484 69.474 68.868 0.204 0.000 1.192 97 T HN 0.140 nan 8.240 nan 0.000 0.563 98 D N 2.633 123.072 120.400 0.065 0.000 2.699 98 D HA -0.127 4.513 4.640 0.000 0.000 0.239 98 D C -0.518 175.817 176.300 0.057 0.000 1.136 98 D CA 0.607 54.625 54.000 0.031 0.000 0.668 98 D CB -0.325 40.477 40.800 0.004 0.000 1.060 98 D HN 0.352 nan 8.370 nan 0.000 0.429 99 Q N 0.101 119.975 119.800 0.124 0.000 2.243 99 Q HA 0.474 4.815 4.340 0.000 0.000 0.252 99 Q C -0.180 175.940 176.000 0.201 0.000 0.909 99 Q CA -0.207 55.720 55.803 0.207 0.000 0.922 99 Q CB 1.860 30.875 28.738 0.461 0.000 1.215 99 Q HN 0.092 nan 8.270 nan 0.000 0.427 100 S N 2.519 118.213 115.700 -0.009 0.000 2.605 100 S HA 0.676 5.146 4.470 0.000 0.000 0.308 100 S C -1.005 173.456 174.600 -0.232 0.000 1.113 100 S CA -0.526 57.677 58.200 0.003 0.000 1.049 100 S CB 0.418 63.592 63.200 -0.043 0.000 1.001 100 S HN 0.333 nan 8.310 nan 0.000 0.480 101 F N 1.371 121.324 119.950 0.004 0.000 2.561 101 F HA 0.597 5.124 4.527 0.000 0.000 0.321 101 F C 0.560 176.367 175.800 0.012 0.000 1.065 101 F CA -1.110 56.892 58.000 0.003 0.000 0.934 101 F CB 1.083 40.076 39.000 -0.012 0.000 1.215 101 F HN 0.182 nan 8.300 nan 0.000 0.471 102 R N 2.003 122.608 120.500 0.174 0.000 2.346 102 R HA 0.445 4.785 4.340 0.000 0.000 0.311 102 R C -0.914 175.441 176.300 0.091 0.000 0.983 102 R CA -0.653 55.507 56.100 0.100 0.000 0.880 102 R CB 1.382 31.703 30.300 0.035 0.000 1.100 102 R HN 0.444 nan 8.270 nan 0.000 0.453 103 I N 6.336 126.936 120.570 0.051 0.000 2.282 103 I HA 0.289 4.460 4.170 0.000 0.000 0.290 103 I C -0.001 176.059 176.117 -0.096 0.000 1.090 103 I CA -0.186 61.088 61.300 -0.042 0.000 1.231 103 I CB -0.100 37.867 38.000 -0.054 0.000 1.434 103 I HN 0.313 nan 8.210 nan 0.000 0.487 104 L N 5.805 126.966 121.223 -0.105 0.000 2.388 104 L HA 0.467 4.808 4.340 0.000 0.000 0.264 104 L C -0.732 176.132 176.870 -0.010 0.000 0.998 104 L CA -0.978 53.865 54.840 0.006 0.000 0.817 104 L CB 2.185 44.248 42.059 0.006 0.000 1.338 104 L HN 0.206 nan 8.230 nan 0.000 0.414 105 Y N 0.326 120.674 120.300 0.080 0.000 2.301 105 Y HA 0.106 4.657 4.550 0.000 0.000 0.328 105 Y C 0.920 176.934 175.900 0.190 0.000 1.242 105 Y CA 0.049 58.216 58.100 0.112 0.000 1.323 105 Y CB 0.479 39.006 38.460 0.112 0.000 1.266 105 Y HN 0.534 nan 8.280 nan 0.000 0.527 106 D N -0.154 120.447 120.400 0.336 0.000 2.058 106 D HA -0.071 4.569 4.640 0.000 0.000 0.258 106 D C 1.149 177.595 176.300 0.243 0.000 1.192 106 D CA 1.395 55.537 54.000 0.237 0.000 0.967 106 D CB 0.423 41.348 40.800 0.208 0.000 1.217 106 D HN 0.701 nan 8.370 nan 0.000 0.515 107 T N -3.023 111.640 114.554 0.182 0.000 3.003 107 T HA 0.197 4.547 4.350 0.000 0.000 0.261 107 T C 0.983 175.773 174.700 0.151 0.000 1.003 107 T CA -0.233 61.962 62.100 0.158 0.000 0.917 107 T CB 0.423 69.359 68.868 0.114 0.000 1.084 107 T HN 0.128 nan 8.240 nan 0.000 0.522 108 K N 1.190 121.683 120.400 0.156 0.000 2.387 108 K HA 0.389 4.709 4.320 0.000 0.000 0.203 108 K C 1.232 177.935 176.600 0.171 0.000 1.030 108 K CA 0.375 56.746 56.287 0.140 0.000 1.099 108 K CB 0.884 33.456 32.500 0.120 0.000 0.863 108 K HN 0.498 nan 8.250 nan 0.000 0.529 109 G N 2.845 111.784 108.800 0.231 0.000 2.160 109 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 109 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 109 G C -0.325 174.817 174.900 0.403 0.000 1.022 109 G CA 0.064 45.365 45.100 0.334 0.000 0.741 109 G HN 0.334 nan 8.290 nan 0.000 0.508 110 R N -0.929 119.767 120.500 0.327 0.000 2.532 110 R HA 0.644 4.984 4.340 0.000 0.000 0.295 110 R C -0.349 176.146 176.300 0.325 0.000 0.968 110 R CA -1.077 55.200 56.100 0.296 0.000 0.916 110 R CB 1.066 31.487 30.300 0.201 0.000 1.124 110 R HN -0.006 nan 8.270 nan 0.000 0.463 111 F N 1.843 121.775 119.950 -0.029 0.000 2.571 111 F HA 0.076 4.603 4.527 0.000 0.000 0.384 111 F C 0.399 176.185 175.800 -0.022 0.000 1.058 111 F CA -0.203 57.719 58.000 -0.129 0.000 1.200 111 F CB 0.561 39.469 39.000 -0.153 0.000 1.077 111 F HN 0.122 nan 8.300 nan 0.000 0.558 112 V N 5.483 125.454 119.914 0.094 0.000 2.715 112 V HA 0.408 4.528 4.120 0.000 0.000 0.310 112 V C -0.090 176.056 176.094 0.087 0.000 1.054 112 V CA -1.054 61.306 62.300 0.099 0.000 0.928 112 V CB 2.280 34.162 31.823 0.098 0.000 1.007 112 V HN 0.416 nan 8.190 nan 0.000 0.437 113 L N 3.917 125.219 121.223 0.130 0.000 2.276 113 L HA 0.499 4.839 4.340 0.000 0.000 0.286 113 L C -0.026 177.022 176.870 0.297 0.000 1.024 113 L CA -0.549 54.430 54.840 0.231 0.000 0.826 113 L CB 1.302 43.480 42.059 0.198 0.000 1.211 113 L HN 0.505 nan 8.230 nan 0.000 0.422 114 K N 2.488 123.012 120.400 0.206 0.000 2.201 114 K HA 0.291 4.611 4.320 0.000 0.000 0.278 114 K C -0.212 176.309 176.600 -0.131 0.000 1.027 114 K CA -0.250 56.069 56.287 0.053 0.000 0.909 114 K CB 1.678 34.178 32.500 -0.001 0.000 1.062 114 K HN 0.589 nan 8.250 nan 0.000 0.465 115 S N 4.644 120.176 115.700 -0.280 0.000 2.489 115 S HA 0.419 4.890 4.470 0.000 0.000 0.277 115 S C 0.229 174.631 174.600 -0.331 0.000 1.230 115 S CA -0.953 56.893 58.200 -0.590 0.000 1.053 115 S CB 0.677 63.623 63.200 -0.423 0.000 0.955 115 S HN 0.333 nan 8.310 nan 0.000 0.488 116 L N 2.744 123.768 121.223 -0.332 0.000 2.332 116 L HA 0.599 4.939 4.340 0.000 0.000 0.269 116 L C 0.831 177.623 176.870 -0.129 0.000 1.016 116 L CA -0.484 54.259 54.840 -0.161 0.000 0.809 116 L CB 1.865 43.870 42.059 -0.091 0.000 1.280 116 L HN 0.991 nan 8.230 nan 0.000 0.447 117 S N -0.075 115.583 115.700 -0.070 0.000 2.616 117 S HA 0.281 4.751 4.470 0.000 0.000 0.277 117 S C 0.745 175.330 174.600 -0.025 0.000 1.234 117 S CA -0.700 57.471 58.200 -0.049 0.000 1.028 117 S CB 1.386 64.566 63.200 -0.033 0.000 0.988 117 S HN 0.576 nan 8.310 nan 0.000 0.522 118 K N 0.610 120.996 120.400 -0.024 0.000 2.374 118 K HA -0.167 4.153 4.320 0.000 0.000 0.202 118 K C 1.494 178.100 176.600 0.009 0.000 1.044 118 K CA 1.380 57.658 56.287 -0.015 0.000 0.933 118 K CB -0.110 32.377 32.500 -0.021 0.000 0.745 118 K HN 0.559 nan 8.250 nan 0.000 0.474 119 E N 1.148 121.365 120.200 0.028 0.000 2.016 119 E HA -0.143 4.207 4.350 0.000 0.000 0.190 119 E C 1.899 178.603 176.600 0.174 0.000 0.985 119 E CA 1.355 57.805 56.400 0.084 0.000 0.802 119 E CB -0.052 29.683 29.700 0.059 0.000 0.762 119 E HN 0.285 nan 8.360 nan 0.000 0.448 120 E N 1.013 121.288 120.200 0.127 0.000 2.152 120 E HA -0.019 4.331 4.350 0.000 0.000 0.192 120 E C 1.812 178.522 176.600 0.184 0.000 0.983 120 E CA 0.929 57.440 56.400 0.184 0.000 0.818 120 E CB -0.341 29.405 29.700 0.077 0.000 0.758 120 E HN 0.243 nan 8.360 nan 0.000 0.467 121 A N 0.988 123.862 122.820 0.089 0.000 2.204 121 A HA -0.309 4.011 4.320 0.000 0.000 0.220 121 A C 1.977 179.594 177.584 0.054 0.000 1.165 121 A CA 1.731 53.803 52.037 0.060 0.000 0.671 121 A CB -0.447 18.563 19.000 0.015 0.000 0.792 121 A HN 0.129 nan 8.150 nan 0.000 0.473 122 K N -1.528 118.897 120.400 0.042 0.000 2.044 122 K HA 0.002 4.322 4.320 0.000 0.000 0.204 122 K C -0.373 176.158 176.600 -0.115 0.000 1.045 122 K CA 0.525 56.736 56.287 -0.127 0.000 0.951 122 K CB -0.078 32.212 32.500 -0.350 0.000 0.738 122 K HN 0.485 nan 8.250 nan 0.000 0.443 123 Y N 1.218 121.572 120.300 0.091 0.000 2.310 123 Y HA 0.307 4.858 4.550 0.000 0.000 0.326 123 Y C -0.024 175.979 175.900 0.171 0.000 1.151 123 Y CA -0.615 57.572 58.100 0.145 0.000 1.195 123 Y CB 0.892 39.436 38.460 0.139 0.000 1.210 123 Y HN -0.107 nan 8.280 nan 0.000 0.483 124 K N 3.040 123.672 120.400 0.387 0.000 2.422 124 K HA 0.520 4.841 4.320 0.000 0.000 0.251 124 K C -1.851 174.939 176.600 0.317 0.000 0.933 124 K CA -0.669 55.797 56.287 0.298 0.000 0.798 124 K CB 1.471 34.119 32.500 0.246 0.000 1.238 124 K HN 0.811 nan 8.250 nan 0.000 0.428 125 L N 5.403 126.781 121.223 0.258 0.000 2.281 125 L HA 0.346 4.686 4.340 0.000 0.000 0.285 125 L C -0.630 176.521 176.870 0.469 0.000 1.074 125 L CA -0.592 54.403 54.840 0.258 0.000 0.817 125 L CB 0.628 42.700 42.059 0.023 0.000 1.168 125 L HN 0.504 nan 8.230 nan 0.000 0.434 126 L N 4.870 126.352 121.223 0.431 0.000 2.329 126 L HA 0.508 4.848 4.340 0.000 0.000 0.279 126 L C -0.202 176.897 176.870 0.381 0.000 1.014 126 L CA -0.642 54.457 54.840 0.431 0.000 0.814 126 L CB 1.921 44.084 42.059 0.173 0.000 1.257 126 L HN 0.505 nan 8.230 nan 0.000 0.424 127 K N 1.797 122.337 120.400 0.234 0.000 2.164 127 K HA 0.515 4.835 4.320 0.000 0.000 0.258 127 K C -1.049 175.532 176.600 -0.032 0.000 0.951 127 K CA -0.664 55.533 56.287 -0.151 0.000 0.844 127 K CB 1.916 33.804 32.500 -1.021 0.000 1.099 127 K HN 0.336 nan 8.250 nan 0.000 0.435 128 V N 4.334 124.221 119.914 -0.045 0.000 2.427 128 V HA 0.019 4.139 4.120 0.000 0.000 0.268 128 V C 1.058 177.122 176.094 -0.049 0.000 1.046 128 V CA -0.146 62.135 62.300 -0.032 0.000 0.970 128 V CB 0.925 32.732 31.823 -0.027 0.000 1.001 128 V HN 0.983 nan 8.190 nan 0.000 0.476 129 T N 3.700 118.231 114.554 -0.039 0.000 2.612 129 T HA 0.219 4.569 4.350 0.000 0.000 0.251 129 T C 0.700 175.380 174.700 -0.034 0.000 1.090 129 T CA 1.356 63.432 62.100 -0.040 0.000 1.198 129 T CB 0.125 68.972 68.868 -0.036 0.000 0.878 129 T HN 0.839 nan 8.240 nan 0.000 0.401 130 A N 0.317 123.122 122.820 -0.026 0.000 2.435 130 A HA 0.763 5.083 4.320 0.000 0.000 0.296 130 A C -0.913 176.664 177.584 -0.012 0.000 1.147 130 A CA -0.713 51.312 52.037 -0.020 0.000 0.775 130 A CB 1.499 20.487 19.000 -0.020 0.000 1.340 130 A HN 0.322 nan 8.150 nan 0.000 0.427 131 K N 0.168 120.562 120.400 -0.010 0.000 2.652 131 K HA 0.643 4.963 4.320 0.000 0.000 0.249 131 K C -1.319 175.282 176.600 0.002 0.000 0.986 131 K CA -0.104 56.181 56.287 -0.003 0.000 0.867 131 K CB 1.530 34.019 32.500 -0.018 0.000 1.201 131 K HN 1.505 nan 8.250 nan 0.000 0.450 132 A N 3.700 126.532 122.820 0.021 0.000 2.610 132 A HA 0.547 4.867 4.320 0.000 0.000 0.291 132 A C -1.189 176.430 177.584 0.059 0.000 1.086 132 A CA -1.000 51.048 52.037 0.018 0.000 0.677 132 A CB 0.735 19.735 19.000 -0.001 0.000 1.278 132 A HN 0.815 nan 8.150 nan 0.000 0.414 133 I N 0.035 120.631 120.570 0.044 0.000 2.365 133 I HA 0.778 4.948 4.170 0.000 0.000 0.291 133 I C 0.465 176.621 176.117 0.064 0.000 1.004 133 I CA 0.094 61.444 61.300 0.082 0.000 1.311 133 I CB 1.334 39.351 38.000 0.028 0.000 1.401 133 I HN 0.689 nan 8.210 nan 0.000 0.491 134 G N 5.185 114.062 108.800 0.127 0.000 3.099 134 G HA2 0.547 4.507 3.960 0.000 0.000 0.151 134 G HA3 0.547 4.507 3.960 0.000 0.000 0.151 134 G C -2.606 172.308 174.900 0.024 0.000 1.265 134 G CA -1.177 43.883 45.100 -0.066 0.000 0.981 134 G HN 0.639 nan 8.290 nan 0.000 0.601 135 P HA -0.075 nan 4.420 nan 0.000 0.263 135 P C -0.590 176.767 177.300 0.094 0.000 1.162 135 P CA 0.402 63.521 63.100 0.032 0.000 0.758 135 P CB 0.144 31.851 31.700 0.013 0.000 0.773 136 N N 2.626 121.365 118.700 0.065 0.000 2.686 136 N HA -0.203 4.537 4.740 0.000 0.000 0.261 136 N C -0.084 175.473 175.510 0.078 0.000 1.001 136 N CA 1.044 54.137 53.050 0.071 0.000 0.764 136 N CB -0.856 37.682 38.487 0.084 0.000 0.898 136 N HN 0.554 nan 8.380 nan 0.000 0.544 137 Q N -3.062 116.772 119.800 0.057 0.000 2.452 137 Q HA -0.201 4.139 4.340 0.000 0.000 0.318 137 Q C -0.121 175.884 176.000 0.009 0.000 1.386 137 Q CA 1.124 56.951 55.803 0.041 0.000 0.872 137 Q CB -1.989 26.779 28.738 0.050 0.000 1.151 137 Q HN 0.715 nan 8.270 nan 0.000 0.417 138 I N 1.042 121.604 120.570 -0.014 0.000 2.608 138 I HA 0.479 4.649 4.170 0.000 0.000 0.295 138 I C -2.242 173.701 176.117 -0.289 0.000 1.049 138 I CA -2.388 58.741 61.300 -0.284 0.000 1.063 138 I CB 2.706 40.536 38.000 -0.283 0.000 1.248 138 I HN -0.138 nan 8.210 nan 0.000 0.424 139 P HA 0.331 nan 4.420 nan 0.000 0.296 139 P C -1.831 175.122 177.300 -0.579 0.000 1.306 139 P CA -0.405 62.465 63.100 -0.383 0.000 0.818 139 P CB 0.852 32.368 31.700 -0.308 0.000 0.969 140 Y N 1.974 122.179 120.300 -0.157 0.000 2.425 140 Y HA 0.525 5.075 4.550 0.000 0.000 0.344 140 Y C 0.524 176.381 175.900 -0.072 0.000 0.969 140 Y CA -0.816 57.220 58.100 -0.107 0.000 1.052 140 Y CB 2.192 40.599 38.460 -0.089 0.000 1.215 140 Y HN 0.218 nan 8.280 nan 0.000 0.451 141 I N 2.749 123.362 120.570 0.073 0.000 2.603 141 I HA 0.644 4.814 4.170 0.000 0.000 0.300 141 I C -1.170 174.973 176.117 0.043 0.000 1.017 141 I CA -1.139 60.181 61.300 0.034 0.000 1.098 141 I CB 2.052 40.053 38.000 0.001 0.000 1.279 141 I HN 0.310 nan 8.210 nan 0.000 0.437 142 V N 3.993 123.916 119.914 0.014 0.000 2.709 142 V HA 0.429 4.550 4.120 0.000 0.000 0.308 142 V C -0.250 175.827 176.094 -0.029 0.000 1.062 142 V CA -0.440 61.856 62.300 -0.007 0.000 0.901 142 V CB 2.357 34.171 31.823 -0.014 0.000 1.003 142 V HN 0.741 nan 8.190 nan 0.000 0.425 143 T N 2.984 117.502 114.554 -0.060 0.000 2.929 143 T HA 0.298 4.648 4.350 0.000 0.000 0.284 143 T C 1.268 175.886 174.700 -0.137 0.000 1.014 143 T CA -0.187 61.865 62.100 -0.080 0.000 1.051 143 T CB 0.923 69.717 68.868 -0.124 0.000 1.028 143 T HN 0.927 nan 8.240 nan 0.000 0.485 144 H N 1.251 120.242 119.070 -0.132 0.000 2.394 144 H HA -0.164 4.392 4.556 0.000 0.000 0.297 144 H C 1.202 176.436 175.328 -0.157 0.000 1.113 144 H CA 1.693 57.659 56.048 -0.137 0.000 1.277 144 H CB -0.250 29.414 29.762 -0.163 0.000 1.370 144 H HN 0.626 nan 8.280 nan 0.000 0.506 145 D N 1.571 121.340 120.400 -1.051 0.000 2.368 145 D HA -0.114 4.526 4.640 0.000 0.000 0.250 145 D C 0.235 176.285 176.300 -0.416 0.000 1.142 145 D CA 1.098 54.627 54.000 -0.785 0.000 0.925 145 D CB -0.347 40.045 40.800 -0.680 0.000 0.896 145 D HN 0.606 nan 8.370 nan 0.000 0.525 146 S N -0.276 115.240 115.700 -0.308 0.000 3.614 146 S HA -0.246 4.225 4.470 0.000 0.000 0.360 146 S C 0.064 174.580 174.600 -0.141 0.000 1.023 146 S CA 0.442 58.532 58.200 -0.183 0.000 1.114 146 S CB -1.690 61.410 63.200 -0.167 0.000 0.907 146 S HN 0.335 nan 8.310 nan 0.000 0.470 147 R N 0.643 121.052 120.500 -0.153 0.000 2.349 147 R HA 0.530 4.871 4.340 0.000 0.000 0.299 147 R C -0.096 176.176 176.300 -0.046 0.000 1.027 147 R CA -0.265 55.768 56.100 -0.111 0.000 0.958 147 R CB 1.275 31.473 30.300 -0.169 0.000 1.047 147 R HN 0.429 nan 8.270 nan 0.000 0.468 148 T N 4.177 118.732 114.554 0.002 0.000 2.772 148 T HA 0.472 4.822 4.350 0.000 0.000 0.288 148 T C 0.428 175.188 174.700 0.099 0.000 0.994 148 T CA -0.401 61.732 62.100 0.055 0.000 0.951 148 T CB 0.718 69.624 68.868 0.063 0.000 0.933 148 T HN 0.316 nan 8.240 nan 0.000 0.447 149 I N 3.033 123.668 120.570 0.107 0.000 2.392 149 I HA 0.482 4.652 4.170 0.000 0.000 0.295 149 I C 0.475 176.610 176.117 0.030 0.000 0.985 149 I CA -0.879 60.478 61.300 0.096 0.000 1.221 149 I CB 1.541 39.592 38.000 0.086 0.000 1.366 149 I HN 0.278 nan 8.210 nan 0.000 0.467 150 R N 5.490 125.989 120.500 -0.003 0.000 2.407 150 R HA 0.403 4.743 4.340 0.000 0.000 0.303 150 R C -0.981 175.302 176.300 -0.027 0.000 0.981 150 R CA -0.565 55.430 56.100 -0.175 0.000 0.905 150 R CB 0.640 30.970 30.300 0.049 0.000 1.099 150 R HN 0.482 nan 8.270 nan 0.000 0.459 151 F N 3.075 122.851 119.950 -0.291 0.000 2.417 151 F HA -0.192 4.335 4.527 0.000 0.000 0.225 151 F C -1.896 173.853 175.800 -0.086 0.000 1.032 151 F CA 0.202 58.104 58.000 -0.164 0.000 0.919 151 F CB -0.862 38.070 39.000 -0.114 0.000 1.012 151 F HN 0.467 nan 8.300 nan 0.000 0.819 152 P HA 0.176 nan 4.420 nan 0.000 0.289 152 P C -0.391 176.924 177.300 0.024 0.000 1.293 152 P CA -0.732 62.382 63.100 0.024 0.000 0.897 152 P CB 1.365 33.053 31.700 -0.020 0.000 1.166 153 N N 2.691 121.417 118.700 0.043 0.000 2.357 153 N HA -0.050 4.690 4.740 0.000 0.000 0.257 153 N C -1.176 174.323 175.510 -0.019 0.000 1.250 153 N CA -0.765 52.318 53.050 0.055 0.000 0.862 153 N CB 0.333 38.903 38.487 0.139 0.000 1.066 153 N HN 0.277 nan 8.380 nan 0.000 0.468 154 P HA -0.052 nan 4.420 nan 0.000 0.229 154 P C -0.022 177.273 177.300 -0.009 0.000 1.160 154 P CA 0.980 64.078 63.100 -0.003 0.000 0.777 154 P CB 0.270 31.986 31.700 0.027 0.000 0.814 155 E N 0.270 120.483 120.200 0.021 0.000 2.330 155 E HA 0.159 4.509 4.350 0.000 0.000 0.210 155 E C 0.128 176.658 176.600 -0.116 0.000 1.256 155 E CA -0.099 56.353 56.400 0.087 0.000 1.346 155 E CB -0.424 29.473 29.700 0.328 0.000 1.308 155 E HN 0.402 nan 8.360 nan 0.000 0.441 156 I N 1.515 121.945 120.570 -0.234 0.000 2.382 156 I HA 0.204 4.374 4.170 0.000 0.000 0.285 156 I C 0.033 176.096 176.117 -0.091 0.000 1.007 156 I CA -0.943 60.156 61.300 -0.335 0.000 1.142 156 I CB 1.204 38.911 38.000 -0.488 0.000 1.289 156 I HN -0.169 nan 8.210 nan 0.000 0.453 157 K N 4.530 124.958 120.400 0.047 0.000 2.126 157 K HA 0.308 4.628 4.320 0.000 0.000 0.257 157 K C 0.882 177.488 176.600 0.010 0.000 1.007 157 K CA -0.086 56.218 56.287 0.027 0.000 0.928 157 K CB 0.937 33.451 32.500 0.022 0.000 1.013 157 K HN 0.566 nan 8.250 nan 0.000 0.473 158 I N 1.064 121.629 120.570 -0.008 0.000 2.145 158 I HA -0.199 3.971 4.170 0.000 0.000 0.244 158 I C 1.066 177.175 176.117 -0.013 0.000 1.075 158 I CA 2.142 63.432 61.300 -0.016 0.000 1.332 158 I CB -0.155 37.833 38.000 -0.019 0.000 1.033 158 I HN 0.810 nan 8.210 nan 0.000 0.410 159 G N 1.273 110.073 108.800 0.001 0.000 3.709 159 G HA2 0.066 4.026 3.960 0.000 0.000 0.272 159 G HA3 0.066 4.026 3.960 0.000 0.000 0.272 159 G C -0.183 174.737 174.900 0.033 0.000 1.259 159 G CA -0.329 44.770 45.100 -0.001 0.000 1.512 159 G HN 0.265 nan 8.290 nan 0.000 0.625 160 D N 0.084 120.499 120.400 0.026 0.000 2.466 160 D HA 0.462 5.102 4.640 0.000 0.000 0.262 160 D C -0.255 176.065 176.300 0.033 0.000 1.177 160 D CA 0.396 54.419 54.000 0.038 0.000 1.035 160 D CB 1.639 42.422 40.800 -0.029 0.000 1.105 160 D HN -0.012 nan 8.370 nan 0.000 0.551 161 T N 0.936 115.522 114.554 0.053 0.000 2.949 161 T HA 0.429 4.780 4.350 0.000 0.000 0.300 161 T C -0.128 174.611 174.700 0.063 0.000 0.988 161 T CA -0.569 61.591 62.100 0.099 0.000 0.993 161 T CB 0.768 69.692 68.868 0.095 0.000 0.984 161 T HN 0.115 nan 8.240 nan 0.000 0.442 162 L N 2.137 123.441 121.223 0.135 0.000 2.334 162 L HA 0.658 4.999 4.340 0.000 0.000 0.270 162 L C 0.185 177.180 176.870 0.208 0.000 1.018 162 L CA -1.178 53.775 54.840 0.189 0.000 0.811 162 L CB 1.438 43.639 42.059 0.237 0.000 1.271 162 L HN 0.378 nan 8.230 nan 0.000 0.443 163 K N 1.085 121.663 120.400 0.297 0.000 2.206 163 K HA 0.353 4.673 4.320 0.000 0.000 0.264 163 K C -1.785 175.080 176.600 0.441 0.000 0.967 163 K CA -0.499 56.035 56.287 0.412 0.000 0.844 163 K CB 1.111 34.001 32.500 0.649 0.000 1.099 163 K HN 0.460 nan 8.250 nan 0.000 0.441 164 Y N 2.895 123.369 120.300 0.290 0.000 2.335 164 Y HA 0.172 4.722 4.550 0.000 0.000 0.338 164 Y C -0.639 175.376 175.900 0.192 0.000 0.977 164 Y CA -0.692 57.539 58.100 0.219 0.000 1.114 164 Y CB 1.407 39.969 38.460 0.169 0.000 1.182 164 Y HN 0.606 nan 8.280 nan 0.000 0.463 165 D N 6.776 127.059 120.400 -0.195 0.000 2.441 165 D HA 0.103 4.743 4.640 0.000 0.000 0.221 165 D C 0.883 177.029 176.300 -0.258 0.000 1.156 165 D CA 0.206 54.047 54.000 -0.264 0.000 0.896 165 D CB 0.722 41.352 40.800 -0.284 0.000 1.028 165 D HN 0.834 nan 8.370 nan 0.000 0.509 166 L N 3.007 124.230 121.223 0.000 0.000 2.043 166 L HA -0.235 4.105 4.340 0.000 0.000 0.212 166 L C 2.554 179.429 176.870 0.009 0.000 1.075 166 L CA 0.883 55.806 54.840 0.137 0.000 0.752 166 L CB -0.339 41.811 42.059 0.152 0.000 0.891 166 L HN 0.314 nan 8.230 nan 0.000 0.432 167 V N 0.284 120.148 119.914 -0.082 0.000 2.324 167 V HA -0.300 3.820 4.120 0.000 0.000 0.250 167 V C 1.603 177.652 176.094 -0.075 0.000 1.060 167 V CA 2.111 64.361 62.300 -0.083 0.000 1.042 167 V CB -0.565 31.181 31.823 -0.128 0.000 0.650 167 V HN 0.598 nan 8.190 nan 0.000 0.450 168 N N -0.900 117.729 118.700 -0.118 0.000 2.184 168 N HA 0.066 4.806 4.740 0.000 0.000 0.206 168 N C 0.049 175.486 175.510 -0.122 0.000 1.151 168 N CA 0.001 52.989 53.050 -0.103 0.000 0.878 168 N CB 0.112 38.531 38.487 -0.113 0.000 1.014 168 N HN 0.438 nan 8.380 nan 0.000 0.512 169 N N 1.450 120.051 118.700 -0.164 0.000 2.705 169 N HA -0.202 4.538 4.740 0.000 0.000 0.255 169 N C -0.298 174.994 175.510 -0.363 0.000 1.008 169 N CA 1.019 53.949 53.050 -0.200 0.000 0.742 169 N CB -0.798 37.740 38.487 0.086 0.000 0.906 169 N HN 0.557 nan 8.380 nan 0.000 0.541 170 K N 0.774 120.845 120.400 -0.549 0.000 2.318 170 K HA 0.595 4.916 4.320 0.000 0.000 0.249 170 K C 0.247 176.614 176.600 -0.390 0.000 0.942 170 K CA -0.845 55.238 56.287 -0.340 0.000 0.808 170 K CB 1.446 33.839 32.500 -0.179 0.000 1.189 170 K HN 0.216 nan 8.250 nan 0.000 0.428 171 I N -0.171 120.324 120.570 -0.125 0.000 2.664 171 I HA 0.544 4.714 4.170 0.000 0.000 0.308 171 I C -0.891 175.291 176.117 0.108 0.000 0.984 171 I CA -0.584 60.744 61.300 0.046 0.000 1.213 171 I CB 1.505 39.593 38.000 0.146 0.000 1.379 171 I HN 0.787 nan 8.210 nan 0.000 0.501 172 E N 2.604 122.923 120.200 0.198 0.000 2.537 172 E HA 0.258 4.608 4.350 0.000 0.000 0.301 172 E C -1.562 175.188 176.600 0.250 0.000 0.990 172 E CA -1.015 55.498 56.400 0.187 0.000 0.828 172 E CB 0.883 30.679 29.700 0.160 0.000 1.243 172 E HN 0.717 nan 8.360 nan 0.000 0.414 173 N N 2.240 121.035 118.700 0.159 0.000 2.498 173 N HA -0.191 4.549 4.740 0.000 0.000 0.297 173 N C -0.647 175.044 175.510 0.302 0.000 1.338 173 N CA 1.494 54.641 53.050 0.160 0.000 0.681 173 N CB -0.970 37.657 38.487 0.233 0.000 0.952 173 N HN 0.516 nan 8.380 nan 0.000 0.524 174 F N -0.160 119.882 119.950 0.152 0.000 2.390 174 F HA 0.886 5.413 4.527 0.000 0.000 0.314 174 F C 0.464 176.216 175.800 -0.081 0.000 1.012 174 F CA -0.810 57.192 58.000 0.004 0.000 1.122 174 F CB 0.450 39.426 39.000 -0.040 0.000 1.829 174 F HN 0.474 nan 8.300 nan 0.000 0.557 175 A N -0.094 122.851 122.820 0.207 0.000 2.246 175 A HA 0.287 4.607 4.320 0.000 0.000 0.302 175 A C -0.961 176.612 177.584 -0.018 0.000 0.999 175 A CA -0.904 51.124 52.037 -0.014 0.000 0.998 175 A CB -1.097 17.866 19.000 -0.063 0.000 1.183 175 A HN 0.948 nan 8.150 nan 0.000 0.351 176 H N 2.077 121.274 119.070 0.210 0.000 2.598 176 H HA 0.596 5.152 4.556 0.000 0.000 0.371 176 H C 0.581 175.954 175.328 0.074 0.000 1.468 176 H CA 0.205 56.321 56.048 0.113 0.000 1.454 176 H CB 0.695 30.514 29.762 0.095 0.000 1.579 176 H HN 0.817 nan 8.280 nan 0.000 0.611 177 L N -0.853 120.496 121.223 0.209 0.000 2.257 177 L HA 0.574 4.914 4.340 0.000 0.000 0.290 177 L C -0.834 176.099 176.870 0.105 0.000 1.044 177 L CA -0.432 54.481 54.840 0.121 0.000 0.810 177 L CB 0.813 42.918 42.059 0.077 0.000 1.193 177 L HN 0.585 nan 8.230 nan 0.000 0.425 178 E N 1.742 122.002 120.200 0.100 0.000 2.412 178 E HA 0.307 4.658 4.350 0.000 0.000 0.279 178 E C -0.976 175.669 176.600 0.075 0.000 0.984 178 E CA -1.033 55.412 56.400 0.075 0.000 0.788 178 E CB 2.136 31.882 29.700 0.077 0.000 1.277 178 E HN 0.675 nan 8.360 nan 0.000 0.455 179 S N 0.763 116.503 115.700 0.067 0.000 2.885 179 S HA 0.253 4.723 4.470 0.000 0.000 0.334 179 S C 0.838 175.478 174.600 0.067 0.000 1.224 179 S CA 1.141 59.385 58.200 0.073 0.000 1.080 179 S CB -0.152 63.084 63.200 0.060 0.000 0.801 179 S HN 0.879 nan 8.310 nan 0.000 0.510 180 G N 2.940 111.783 108.800 0.070 0.000 2.151 180 G HA2 -0.157 3.803 3.960 0.000 0.000 0.156 180 G HA3 -0.157 3.803 3.960 0.000 0.000 0.156 180 G C -0.276 174.664 174.900 0.067 0.000 1.017 180 G CA -0.631 44.506 45.100 0.063 0.000 0.686 180 G HN 0.589 nan 8.290 nan 0.000 0.503 181 N N -1.224 117.518 118.700 0.069 0.000 2.890 181 N HA 0.731 5.471 4.740 0.000 0.000 0.317 181 N C -0.165 175.378 175.510 0.055 0.000 1.355 181 N CA -0.347 52.743 53.050 0.067 0.000 0.803 181 N CB 1.932 40.461 38.487 0.069 0.000 1.465 181 N HN 0.120 nan 8.380 nan 0.000 0.591 182 V N 0.417 120.358 119.914 0.046 0.000 2.547 182 V HA 0.627 4.747 4.120 0.000 0.000 0.299 182 V C 0.143 176.247 176.094 0.016 0.000 1.040 182 V CA -0.650 61.669 62.300 0.030 0.000 0.913 182 V CB 0.896 32.740 31.823 0.035 0.000 0.992 182 V HN 0.923 nan 8.190 nan 0.000 0.449 183 C N 2.731 122.048 119.300 0.028 0.000 3.173 183 C HA 0.779 5.240 4.460 0.000 0.000 0.310 183 C C -1.202 173.856 174.990 0.114 0.000 1.306 183 C CA -1.031 58.022 59.018 0.057 0.000 1.426 183 C CB 1.307 29.092 27.740 0.075 0.000 1.800 183 C HN 0.794 nan 8.230 nan 0.000 0.470 184 Y N 2.174 122.445 120.300 -0.048 0.000 2.393 184 Y HA 0.757 5.308 4.550 0.000 0.000 0.341 184 Y C -0.182 175.729 175.900 0.019 0.000 0.988 184 Y CA -2.113 55.957 58.100 -0.050 0.000 1.078 184 Y CB 1.210 39.587 38.460 -0.137 0.000 1.203 184 Y HN 0.785 nan 8.280 nan 0.000 0.453 185 I N 5.895 126.309 120.570 -0.260 0.000 2.306 185 I HA 0.241 4.411 4.170 0.000 0.000 0.288 185 I C 0.886 176.630 176.117 -0.622 0.000 1.036 185 I CA -0.533 60.586 61.300 -0.301 0.000 1.221 185 I CB 1.520 39.448 38.000 -0.120 0.000 1.385 185 I HN 0.716 nan 8.210 nan 0.000 0.472 186 Q N 4.261 123.757 119.800 -0.507 0.000 2.234 186 Q HA -0.064 4.276 4.340 0.000 0.000 0.206 186 Q C 0.195 175.821 176.000 -0.624 0.000 0.980 186 Q CA 1.169 56.639 55.803 -0.554 0.000 0.869 186 Q CB 0.136 28.727 28.738 -0.245 0.000 0.912 186 Q HN 0.809 nan 8.270 nan 0.000 0.436 187 Q N -1.399 118.159 119.800 -0.403 0.000 2.545 187 Q HA 0.517 4.857 4.340 0.000 0.000 0.273 187 Q C -1.209 174.692 176.000 -0.166 0.000 0.975 187 Q CA 0.010 55.634 55.803 -0.299 0.000 0.876 187 Q CB 2.382 31.017 28.738 -0.172 0.000 1.472 187 Q HN 0.340 nan 8.270 nan 0.000 0.389 188 G N 1.231 109.965 108.800 -0.111 0.000 2.369 188 G HA2 -0.091 3.869 3.960 0.000 0.000 0.307 188 G HA3 -0.091 3.869 3.960 0.000 0.000 0.307 188 G C -0.511 174.362 174.900 -0.045 0.000 1.327 188 G CA -0.683 44.378 45.100 -0.066 0.000 0.963 188 G HN 0.575 nan 8.290 nan 0.000 0.590 189 N N 0.082 118.753 118.700 -0.047 0.000 2.585 189 N HA -0.017 4.724 4.740 0.000 0.000 0.188 189 N C 1.249 176.732 175.510 -0.046 0.000 1.102 189 N CA 1.155 54.177 53.050 -0.047 0.000 0.920 189 N CB 0.127 38.572 38.487 -0.072 0.000 0.963 189 N HN 0.364 nan 8.380 nan 0.000 0.447 190 N N -0.089 118.591 118.700 -0.033 0.000 2.197 190 N HA 0.112 4.852 4.740 0.000 0.000 0.228 190 N C 0.015 175.603 175.510 0.129 0.000 1.212 190 N CA -0.215 52.876 53.050 0.068 0.000 0.883 190 N CB 0.560 39.059 38.487 0.020 0.000 1.107 190 N HN 0.350 nan 8.380 nan 0.000 0.519 191 I N -1.317 119.253 120.570 -0.000 0.000 3.045 191 I HA 0.199 4.369 4.170 0.000 0.000 0.288 191 I C 1.307 177.428 176.117 0.007 0.000 1.238 191 I CA 1.023 62.258 61.300 -0.108 0.000 1.396 191 I CB 0.320 38.163 38.000 -0.262 0.000 1.355 191 I HN 0.244 nan 8.210 nan 0.000 0.601 192 G N 3.939 112.721 108.800 -0.030 0.000 2.179 192 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 192 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 192 G C 0.333 175.410 174.900 0.294 0.000 0.977 192 G CA 0.386 45.663 45.100 0.294 0.000 0.641 192 G HN 0.872 nan 8.290 nan 0.000 0.533 193 R N -0.458 120.143 120.500 0.169 0.000 2.528 193 R HA 0.684 5.025 4.340 0.000 0.000 0.271 193 R C -0.201 176.148 176.300 0.081 0.000 1.056 193 R CA -0.148 55.974 56.100 0.037 0.000 1.117 193 R CB 1.379 31.601 30.300 -0.130 0.000 1.085 193 R HN 0.306 nan 8.270 nan 0.000 0.530 194 V N 2.289 122.180 119.914 -0.038 0.000 2.567 194 V HA 0.742 4.862 4.120 0.000 0.000 0.298 194 V C 0.120 176.166 176.094 -0.080 0.000 1.047 194 V CA -0.405 61.886 62.300 -0.016 0.000 0.880 194 V CB 1.515 33.324 31.823 -0.024 0.000 1.009 194 V HN 0.928 nan 8.190 nan 0.000 0.429 195 G N 3.728 112.493 108.800 -0.058 0.000 2.870 195 G HA2 0.779 4.740 3.960 0.000 0.000 0.299 195 G HA3 0.779 4.740 3.960 0.000 0.000 0.299 195 G C -1.276 173.623 174.900 -0.001 0.000 1.324 195 G CA -0.832 44.235 45.100 -0.055 0.000 0.808 195 G HN 0.562 nan 8.290 nan 0.000 0.535 196 I N 1.097 121.676 120.570 0.015 0.000 2.331 196 I HA 0.319 4.489 4.170 0.000 0.000 0.292 196 I C 0.156 176.313 176.117 0.067 0.000 0.998 196 I CA -0.464 60.861 61.300 0.042 0.000 1.267 196 I CB 1.558 39.583 38.000 0.042 0.000 1.386 196 I HN 0.185 nan 8.210 nan 0.000 0.476 197 I N 6.198 126.813 120.570 0.074 0.000 2.618 197 I HA -0.068 4.102 4.170 0.000 0.000 0.284 197 I C 1.157 177.346 176.117 0.120 0.000 1.146 197 I CA 0.223 61.580 61.300 0.094 0.000 1.425 197 I CB 0.775 38.825 38.000 0.083 0.000 1.383 197 I HN 0.722 nan 8.210 nan 0.000 0.562 198 Q N 5.143 125.047 119.800 0.173 0.000 2.141 198 Q HA 0.117 4.457 4.340 0.000 0.000 0.194 198 Q C -0.048 176.155 176.000 0.338 0.000 0.975 198 Q CA 1.293 57.253 55.803 0.260 0.000 0.834 198 Q CB 0.294 29.261 28.738 0.381 0.000 0.916 198 Q HN 0.768 nan 8.270 nan 0.000 0.484 199 H N -2.524 116.549 119.070 0.004 0.000 3.068 199 H HA 0.445 5.001 4.556 0.000 0.000 0.342 199 H C -1.190 174.120 175.328 -0.030 0.000 1.284 199 H CA -0.873 55.154 56.048 -0.035 0.000 1.181 199 H CB 0.323 30.037 29.762 -0.081 0.000 1.898 199 H HN -0.017 nan 8.280 nan 0.000 0.540 200 I N 2.419 122.988 120.570 -0.002 0.000 2.359 200 I HA 0.137 4.307 4.170 0.000 0.000 0.284 200 I C -0.670 175.387 176.117 -0.100 0.000 1.018 200 I CA -0.577 60.684 61.300 -0.066 0.000 1.173 200 I CB 1.150 39.133 38.000 -0.029 0.000 1.326 200 I HN 0.389 nan 8.210 nan 0.000 0.462 201 E N 6.545 126.645 120.200 -0.167 0.000 2.089 201 E HA 0.292 4.642 4.350 0.000 0.000 0.284 201 E C -0.745 175.573 176.600 -0.470 0.000 1.023 201 E CA -0.437 55.804 56.400 -0.265 0.000 0.819 201 E CB 0.640 30.205 29.700 -0.225 0.000 1.076 201 E HN 0.311 nan 8.360 nan 0.000 0.396 202 K N 2.236 122.408 120.400 -0.380 0.000 2.174 202 K HA 0.286 4.606 4.320 0.000 0.000 0.275 202 K C 0.132 176.456 176.600 -0.461 0.000 1.015 202 K CA -0.602 55.492 56.287 -0.322 0.000 0.933 202 K CB 0.964 33.381 32.500 -0.139 0.000 1.025 202 K HN 0.601 nan 8.250 nan 0.000 0.463 203 H N 1.622 120.712 119.070 0.033 0.000 3.058 203 H HA -0.037 4.519 4.556 0.000 0.000 0.266 203 H C 1.186 176.539 175.328 0.043 0.000 1.135 203 H CA 0.405 56.477 56.048 0.041 0.000 1.174 203 H CB 0.809 30.604 29.762 0.056 0.000 1.581 203 H HN 0.853 nan 8.280 nan 0.000 0.553 204 Q N 0.169 120.034 119.800 0.108 0.000 1.931 204 Q HA -0.299 4.041 4.340 0.000 0.000 0.157 204 Q C 1.571 177.627 176.000 0.094 0.000 2.289 204 Q CA 2.249 58.101 55.803 0.081 0.000 1.078 204 Q CB -2.218 26.549 28.738 0.048 0.000 1.101 204 Q HN 0.418 nan 8.270 nan 0.000 0.694 205 G N 0.278 109.141 108.800 0.105 0.000 2.591 205 G HA2 -0.051 3.909 3.960 0.000 0.000 0.218 205 G HA3 -0.051 3.909 3.960 0.000 0.000 0.218 205 G C 0.329 175.275 174.900 0.077 0.000 1.113 205 G CA 0.998 46.143 45.100 0.075 0.000 0.740 205 G HN 0.925 nan 8.290 nan 0.000 0.569 206 S N -2.253 113.525 115.700 0.130 0.000 4.043 206 S HA -0.028 4.442 4.470 0.000 0.000 0.402 206 S C -0.812 174.024 174.600 0.393 0.000 0.815 206 S CA -0.387 57.919 58.200 0.177 0.000 0.987 206 S CB -1.616 61.633 63.200 0.082 0.000 0.643 206 S HN 0.824 nan 8.310 nan 0.000 0.663 207 F N 0.756 120.733 119.950 0.045 0.000 2.714 207 F HA 0.115 4.642 4.527 0.000 0.000 0.256 207 F C -1.104 174.760 175.800 0.107 0.000 0.816 207 F CA -0.653 57.378 58.000 0.052 0.000 1.145 207 F CB 0.202 39.224 39.000 0.036 0.000 1.382 207 F HN 0.229 nan 8.300 nan 0.000 0.796 208 D N 4.908 125.331 120.400 0.039 0.000 2.268 208 D HA 0.763 5.403 4.640 0.000 0.000 0.249 208 D C 0.222 176.524 176.300 0.002 0.000 1.008 208 D CA -0.208 53.810 54.000 0.032 0.000 0.939 208 D CB 2.454 43.216 40.800 -0.063 0.000 1.170 208 D HN 0.518 nan 8.370 nan 0.000 0.468 209 I N -2.615 117.988 120.570 0.056 0.000 3.067 209 I HA 0.737 4.907 4.170 0.000 0.000 0.312 209 I C -0.954 175.186 176.117 0.038 0.000 1.073 209 I CA -0.798 60.538 61.300 0.059 0.000 1.016 209 I CB 2.359 40.460 38.000 0.168 0.000 1.227 209 I HN 0.383 nan 8.210 nan 0.000 0.456 210 C N 1.547 120.884 119.300 0.063 0.000 3.173 210 C HA 0.636 5.096 4.460 0.000 0.000 0.310 210 C C -0.937 174.154 174.990 0.169 0.000 1.306 210 C CA -0.142 58.931 59.018 0.091 0.000 1.426 210 C CB 1.870 29.628 27.740 0.030 0.000 1.800 210 C HN 0.984 nan 8.230 nan 0.000 0.470 211 H N 1.188 120.196 119.070 -0.103 0.000 2.771 211 H HA 0.790 5.346 4.556 0.000 0.000 0.367 211 H C -0.769 174.595 175.328 0.060 0.000 1.172 211 H CA -0.666 55.365 56.048 -0.028 0.000 1.186 211 H CB 2.154 31.862 29.762 -0.091 0.000 1.790 211 H HN 0.679 nan 8.280 nan 0.000 0.556 212 V N -0.636 119.418 119.914 0.232 0.000 3.216 212 V HA 0.444 4.564 4.120 0.000 0.000 0.302 212 V C -0.668 175.520 176.094 0.157 0.000 1.286 212 V CA -1.082 61.325 62.300 0.178 0.000 1.048 212 V CB 2.453 34.359 31.823 0.140 0.000 1.081 212 V HN 0.710 nan 8.190 nan 0.000 0.442 213 K N 0.465 120.916 120.400 0.085 0.000 2.409 213 K HA 0.769 5.089 4.320 0.000 0.000 0.252 213 K C -1.784 174.804 176.600 -0.020 0.000 1.036 213 K CA -0.223 56.094 56.287 0.050 0.000 0.871 213 K CB 2.652 35.191 32.500 0.066 0.000 1.374 213 K HN 1.134 nan 8.250 nan 0.000 0.459 214 D N -0.151 120.228 120.400 -0.035 0.000 3.376 214 D HA 0.146 4.786 4.640 0.000 0.000 0.344 214 D C 0.764 177.043 176.300 -0.034 0.000 1.428 214 D CA -0.082 53.882 54.000 -0.060 0.000 0.949 214 D CB -0.084 40.631 40.800 -0.141 0.000 1.451 214 D HN 0.506 nan 8.370 nan 0.000 0.578 215 A N 0.887 123.683 122.820 -0.040 0.000 2.106 215 A HA -0.254 4.066 4.320 0.000 0.000 0.207 215 A C 1.659 179.239 177.584 -0.007 0.000 1.226 215 A CA 2.698 54.723 52.037 -0.020 0.000 0.783 215 A CB -1.213 17.774 19.000 -0.022 0.000 0.826 215 A HN 0.611 nan 8.150 nan 0.000 0.507 216 K N 0.228 120.626 120.400 -0.003 0.000 2.687 216 K HA 0.074 4.394 4.320 0.000 0.000 0.197 216 K C 0.713 177.326 176.600 0.021 0.000 1.018 216 K CA 0.689 56.984 56.287 0.013 0.000 1.035 216 K CB -1.300 31.213 32.500 0.021 0.000 0.834 216 K HN 1.124 nan 8.250 nan 0.000 0.496 217 G N 1.988 110.797 108.800 0.015 0.000 2.372 217 G HA2 -0.249 3.711 3.960 0.000 0.000 0.297 217 G HA3 -0.249 3.711 3.960 0.000 0.000 0.297 217 G C -0.700 174.233 174.900 0.055 0.000 1.005 217 G CA 0.049 45.167 45.100 0.031 0.000 1.173 217 G HN 0.443 nan 8.290 nan 0.000 0.511 218 N N -0.032 118.703 118.700 0.058 0.000 2.508 218 N HA 0.600 5.341 4.740 0.000 0.000 0.285 218 N C 0.358 175.990 175.510 0.203 0.000 1.144 218 N CA 0.295 53.426 53.050 0.135 0.000 0.978 218 N CB 1.612 40.202 38.487 0.172 0.000 1.180 218 N HN 0.651 nan 8.380 nan 0.000 0.484 219 A N 1.676 124.644 122.820 0.246 0.000 2.276 219 A HA 0.551 4.871 4.320 0.000 0.000 0.300 219 A C -0.947 176.841 177.584 0.340 0.000 1.235 219 A CA -0.280 51.899 52.037 0.237 0.000 0.867 219 A CB -0.298 18.785 19.000 0.139 0.000 1.137 219 A HN 0.479 nan 8.150 nan 0.000 0.527 220 F N 1.284 121.227 119.950 -0.011 0.000 2.508 220 F HA 0.686 5.213 4.527 0.000 0.000 0.325 220 F C 0.434 176.156 175.800 -0.130 0.000 1.090 220 F CA -0.825 57.145 58.000 -0.049 0.000 0.945 220 F CB 2.374 41.364 39.000 -0.018 0.000 1.156 220 F HN 0.679 nan 8.300 nan 0.000 0.463 221 A N 2.267 124.967 122.820 -0.200 0.000 2.359 221 A HA 0.797 5.117 4.320 0.000 0.000 0.303 221 A C -0.680 176.807 177.584 -0.162 0.000 1.066 221 A CA -0.372 51.509 52.037 -0.261 0.000 0.730 221 A CB 1.526 20.311 19.000 -0.359 0.000 1.211 221 A HN 0.684 nan 8.150 nan 0.000 0.439 222 T N 0.782 115.280 114.554 -0.093 0.000 2.802 222 T HA 0.409 4.759 4.350 0.000 0.000 0.311 222 T C -0.686 173.977 174.700 -0.062 0.000 1.405 222 T CA -0.671 61.389 62.100 -0.066 0.000 1.016 222 T CB 1.154 69.998 68.868 -0.039 0.000 1.352 222 T HN 0.741 nan 8.240 nan 0.000 0.498 223 R N 1.572 122.016 120.500 -0.094 0.000 2.490 223 R HA 0.399 4.739 4.340 0.000 0.000 0.280 223 R C 1.619 177.823 176.300 -0.161 0.000 1.077 223 R CA -0.428 55.569 56.100 -0.172 0.000 1.065 223 R CB 0.422 30.530 30.300 -0.321 0.000 1.003 223 R HN 0.493 nan 8.270 nan 0.000 0.470 224 L N 1.741 122.866 121.223 -0.163 0.000 1.997 224 L HA -0.258 4.082 4.340 0.000 0.000 0.216 224 L C 2.416 179.207 176.870 -0.132 0.000 1.074 224 L CA 1.919 56.685 54.840 -0.122 0.000 0.763 224 L CB -0.856 41.133 42.059 -0.117 0.000 0.890 224 L HN 0.998 nan 8.230 nan 0.000 0.434 225 G N -0.325 108.365 108.800 -0.184 0.000 2.549 225 G HA2 -0.273 3.687 3.960 0.000 0.000 0.222 225 G HA3 -0.273 3.687 3.960 0.000 0.000 0.222 225 G C 1.254 176.070 174.900 -0.139 0.000 1.100 225 G CA 0.957 45.962 45.100 -0.160 0.000 0.739 225 G HN 0.426 nan 8.290 nan 0.000 0.577 226 N N -0.175 118.447 118.700 -0.130 0.000 2.236 226 N HA 0.166 4.907 4.740 0.000 0.000 0.196 226 N C 0.186 175.641 175.510 -0.091 0.000 1.114 226 N CA 0.002 52.980 53.050 -0.120 0.000 0.859 226 N CB 0.832 39.251 38.487 -0.114 0.000 0.982 226 N HN 0.280 nan 8.380 nan 0.000 0.493 227 I N 1.126 121.660 120.570 -0.060 0.000 2.331 227 I HA 0.202 4.373 4.170 0.000 0.000 0.292 227 I C -0.803 175.351 176.117 0.061 0.000 0.998 227 I CA -0.547 60.757 61.300 0.006 0.000 1.267 227 I CB 0.916 38.924 38.000 0.014 0.000 1.386 227 I HN -0.191 nan 8.210 nan 0.000 0.476 228 F N 7.015 126.925 119.950 -0.066 0.000 2.477 228 F HA 0.409 4.936 4.527 0.000 0.000 0.335 228 F C -0.324 175.465 175.800 -0.020 0.000 1.130 228 F CA -1.432 56.535 58.000 -0.054 0.000 0.948 228 F CB 1.539 40.504 39.000 -0.058 0.000 1.154 228 F HN 0.004 nan 8.300 nan 0.000 0.439 229 V N 8.274 128.434 119.914 0.410 0.000 2.364 229 V HA -0.035 4.085 4.120 0.000 0.000 0.252 229 V C 1.052 177.058 176.094 -0.147 0.000 1.075 229 V CA -0.184 62.170 62.300 0.090 0.000 1.033 229 V CB 0.246 32.095 31.823 0.044 0.000 1.116 229 V HN 0.713 nan 8.190 nan 0.000 0.488 230 L N 4.469 125.574 121.223 -0.196 0.000 2.622 230 L HA 0.491 4.831 4.340 0.000 0.000 0.233 230 L C 0.842 177.505 176.870 -0.345 0.000 1.156 230 L CA 1.244 55.896 54.840 -0.312 0.000 0.866 230 L CB -0.785 41.157 42.059 -0.196 0.000 0.980 230 L HN 0.768 nan 8.230 nan 0.000 0.448 231 G N -0.770 107.808 108.800 -0.370 0.000 2.328 231 G HA2 0.190 4.150 3.960 0.000 0.000 0.299 231 G HA3 0.190 4.150 3.960 0.000 0.000 0.299 231 G C -1.888 173.014 174.900 0.003 0.000 1.435 231 G CA -0.659 44.229 45.100 -0.352 0.000 0.865 231 G HN 0.161 nan 8.290 nan 0.000 0.601 232 Q N 0.020 120.008 119.800 0.313 0.000 2.290 232 Q HA 0.528 4.869 4.340 0.000 0.000 0.259 232 Q C 0.664 176.777 176.000 0.188 0.000 0.941 232 Q CA 0.285 56.218 55.803 0.215 0.000 0.912 232 Q CB 1.145 30.024 28.738 0.234 0.000 1.244 232 Q HN 2.403 nan 8.270 nan 0.000 0.441 233 G N 4.398 113.269 108.800 0.117 0.000 2.342 233 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 233 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 233 G C 0.294 175.239 174.900 0.075 0.000 0.922 233 G CA 0.709 45.859 45.100 0.084 0.000 1.342 233 G HN 0.967 nan 8.290 nan 0.000 0.430 234 K N -1.572 118.868 120.400 0.067 0.000 5.191 234 K HA -0.260 4.061 4.320 0.000 0.000 0.418 234 K C 1.056 177.690 176.600 0.057 0.000 0.479 234 K CA 2.187 58.504 56.287 0.050 0.000 1.786 234 K CB -0.871 31.648 32.500 0.030 0.000 1.038 234 K HN 0.653 nan 8.250 nan 0.000 0.609 235 K N 3.051 123.494 120.400 0.072 0.000 2.349 235 K HA 0.140 4.460 4.320 0.000 0.000 0.289 235 K C 0.527 177.230 176.600 0.171 0.000 1.064 235 K CA 0.098 56.420 56.287 0.059 0.000 0.947 235 K CB 1.055 33.547 32.500 -0.013 0.000 1.007 235 K HN 0.324 nan 8.250 nan 0.000 0.478 236 S N 1.693 117.469 115.700 0.128 0.000 2.608 236 S HA 0.147 4.617 4.470 0.000 0.000 0.261 236 S C 0.190 174.987 174.600 0.327 0.000 1.314 236 S CA -0.483 57.832 58.200 0.192 0.000 0.992 236 S CB 0.475 63.704 63.200 0.047 0.000 0.935 236 S HN 0.671 nan 8.310 nan 0.000 0.564 237 W N 0.314 121.548 121.300 -0.111 0.000 2.993 237 W HA 0.451 5.111 4.660 0.000 0.000 0.290 237 W C -0.254 176.190 176.519 -0.124 0.000 1.203 237 W CA -0.628 56.647 57.345 -0.116 0.000 1.582 237 W CB -0.464 28.934 29.460 -0.103 0.000 1.033 237 W HN 0.532 nan 8.180 nan 0.000 0.594 238 I N -0.914 119.701 120.570 0.077 0.000 2.865 238 I HA 0.299 4.469 4.170 0.000 0.000 0.302 238 I C -0.429 175.656 176.117 -0.054 0.000 1.140 238 I CA -1.480 59.816 61.300 -0.007 0.000 1.021 238 I CB 1.661 39.640 38.000 -0.035 0.000 1.233 238 I HN -0.344 nan 8.210 nan 0.000 0.427 239 E N 4.182 124.348 120.200 -0.056 0.000 2.376 239 E HA 0.366 4.716 4.350 0.000 0.000 0.266 239 E C -1.048 175.499 176.600 -0.088 0.000 1.009 239 E CA -0.045 56.316 56.400 -0.064 0.000 0.902 239 E CB 0.392 30.058 29.700 -0.056 0.000 0.972 239 E HN 0.349 nan 8.360 nan 0.000 0.439 240 L N 4.842 126.009 121.223 -0.093 0.000 2.343 240 L HA 0.518 4.858 4.340 0.000 0.000 0.275 240 L C -1.888 174.942 176.870 -0.067 0.000 1.056 240 L CA -2.379 52.391 54.840 -0.116 0.000 0.804 240 L CB 0.687 42.667 42.059 -0.132 0.000 1.203 240 L HN 0.413 nan 8.230 nan 0.000 0.440 241 P HA 0.025 nan 4.420 nan 0.000 0.276 241 P C -0.006 177.300 177.300 0.010 0.000 1.252 241 P CA -0.185 62.911 63.100 -0.006 0.000 0.802 241 P CB 1.450 33.160 31.700 0.017 0.000 1.035 242 S N 0.564 116.280 115.700 0.028 0.000 3.572 242 S HA -0.127 4.343 4.470 0.000 0.000 0.394 242 S C 0.971 175.583 174.600 0.020 0.000 0.923 242 S CA 1.423 59.644 58.200 0.035 0.000 1.291 242 S CB -2.145 61.088 63.200 0.055 0.000 0.914 242 S HN 1.234 nan 8.310 nan 0.000 0.545 243 G N 2.430 111.236 108.800 0.009 0.000 2.634 243 G HA2 -0.319 3.641 3.960 0.000 0.000 0.309 243 G HA3 -0.319 3.641 3.960 0.000 0.000 0.309 243 G C -0.276 174.616 174.900 -0.014 0.000 1.265 243 G CA 0.563 45.663 45.100 -0.001 0.000 0.998 243 G HN 0.789 nan 8.290 nan 0.000 0.551 244 D N 1.638 122.029 120.400 -0.014 0.000 2.283 244 D HA 0.463 5.103 4.640 0.000 0.000 0.248 244 D C 1.085 177.370 176.300 -0.024 0.000 1.072 244 D CA 0.654 54.638 54.000 -0.027 0.000 0.929 244 D CB 0.957 41.741 40.800 -0.026 0.000 1.182 244 D HN 0.808 nan 8.370 nan 0.000 0.433 245 G N 0.862 109.638 108.800 -0.041 0.000 2.726 245 G HA2 0.329 4.289 3.960 0.000 0.000 0.283 245 G HA3 0.329 4.289 3.960 0.000 0.000 0.283 245 G C -0.325 174.556 174.900 -0.032 0.000 0.689 245 G CA 0.040 45.128 45.100 -0.020 0.000 2.087 245 G HN 0.217 nan 8.290 nan 0.000 0.546 246 V N 2.947 122.852 119.914 -0.016 0.000 2.789 246 V HA 0.407 4.527 4.120 0.000 0.000 0.300 246 V C -0.079 176.024 176.094 0.016 0.000 1.184 246 V CA -1.195 61.085 62.300 -0.033 0.000 0.930 246 V CB 1.800 33.599 31.823 -0.040 0.000 1.041 246 V HN 0.868 nan 8.190 nan 0.000 0.430 247 R N 2.406 122.929 120.500 0.039 0.000 2.573 247 R HA 0.819 5.159 4.340 0.000 0.000 0.272 247 R C -0.770 175.573 176.300 0.070 0.000 1.009 247 R CA -0.809 55.333 56.100 0.071 0.000 1.059 247 R CB 2.005 32.368 30.300 0.105 0.000 1.112 247 R HN 0.684 nan 8.270 nan 0.000 0.517 248 E N 0.896 121.136 120.200 0.067 0.000 2.227 248 E HA 0.240 4.590 4.350 0.000 0.000 0.268 248 E C -0.498 176.136 176.600 0.058 0.000 0.990 248 E CA -1.012 55.424 56.400 0.060 0.000 0.856 248 E CB 1.492 31.225 29.700 0.055 0.000 1.159 248 E HN 0.475 nan 8.360 nan 0.000 0.401 249 T N 1.260 115.844 114.554 0.051 0.000 2.795 249 T HA 0.027 4.377 4.350 0.000 0.000 0.314 249 T C 1.561 176.277 174.700 0.027 0.000 1.069 249 T CA -0.089 62.035 62.100 0.038 0.000 1.071 249 T CB 0.274 69.160 68.868 0.031 0.000 0.988 249 T HN 0.404 nan 8.240 nan 0.000 0.543 250 I N 0.629 121.206 120.570 0.011 0.000 2.454 250 I HA -0.131 4.039 4.170 0.000 0.000 0.254 250 I C 2.220 178.327 176.117 -0.016 0.000 1.156 250 I CA 1.086 62.383 61.300 -0.006 0.000 1.433 250 I CB -0.427 37.558 38.000 -0.025 0.000 1.082 250 I HN 0.560 nan 8.210 nan 0.000 0.432 251 L N 0.418 121.637 121.223 -0.008 0.000 2.093 251 L HA -0.178 4.163 4.340 0.000 0.000 0.208 251 L C 2.486 179.370 176.870 0.023 0.000 1.085 251 L CA 1.459 56.296 54.840 -0.005 0.000 0.755 251 L CB -0.359 41.702 42.059 0.004 0.000 0.904 251 L HN 0.246 nan 8.230 nan 0.000 0.435 252 E N -0.528 119.693 120.200 0.034 0.000 2.152 252 E HA -0.187 4.164 4.350 0.000 0.000 0.192 252 E C 2.002 178.639 176.600 0.061 0.000 0.983 252 E CA 0.572 57.002 56.400 0.049 0.000 0.818 252 E CB 0.072 29.801 29.700 0.048 0.000 0.758 252 E HN 0.455 nan 8.360 nan 0.000 0.467 253 E N 0.918 121.150 120.200 0.053 0.000 2.051 253 E HA -0.205 4.145 4.350 0.000 0.000 0.192 253 E C 2.190 178.848 176.600 0.097 0.000 0.991 253 E CA 0.760 57.202 56.400 0.070 0.000 0.799 253 E CB -0.005 29.727 29.700 0.053 0.000 0.748 253 E HN 0.074 nan 8.360 nan 0.000 0.449 254 R N 1.180 121.712 120.500 0.054 0.000 2.082 254 R HA -0.170 4.170 4.340 0.000 0.000 0.234 254 R C 2.199 178.622 176.300 0.206 0.000 1.136 254 R CA 1.891 58.030 56.100 0.065 0.000 0.935 254 R CB 0.010 30.256 30.300 -0.090 0.000 0.842 254 R HN -0.042 nan 8.270 nan 0.000 0.430 255 K N -0.321 120.174 120.400 0.160 0.000 2.211 255 K HA -0.178 4.142 4.320 0.000 0.000 0.204 255 K C 2.269 178.959 176.600 0.149 0.000 1.047 255 K CA 1.326 57.716 56.287 0.171 0.000 0.935 255 K CB -0.117 32.454 32.500 0.118 0.000 0.728 255 K HN 0.170 nan 8.250 nan 0.000 0.452 256 R N 1.221 121.801 120.500 0.134 0.000 2.075 256 R HA -0.051 4.289 4.340 0.000 0.000 0.226 256 R C 1.713 178.092 176.300 0.132 0.000 1.114 256 R CA 1.245 57.411 56.100 0.110 0.000 0.972 256 R CB 0.208 30.561 30.300 0.089 0.000 0.869 256 R HN 0.061 nan 8.270 nan 0.000 0.437 257 K N -0.500 120.024 120.400 0.207 0.000 1.991 257 K HA -0.040 4.280 4.320 0.000 0.000 0.208 257 K C 1.687 178.427 176.600 0.233 0.000 1.038 257 K CA 1.217 57.650 56.287 0.244 0.000 0.943 257 K CB -0.068 32.690 32.500 0.429 0.000 0.736 257 K HN 0.101 nan 8.250 nan 0.000 0.440 258 F N 1.461 121.486 119.950 0.125 0.000 2.765 258 F HA 0.177 4.704 4.527 0.000 0.000 0.302 258 F C 0.150 176.003 175.800 0.088 0.000 1.111 258 F CA -0.293 57.789 58.000 0.137 0.000 1.359 258 F CB -0.193 38.979 39.000 0.286 0.000 1.097 258 F HN -0.149 nan 8.300 nan 0.000 0.577 259 S N 0.449 116.321 115.700 0.285 0.000 3.341 259 S HA -0.247 4.223 4.470 0.000 0.000 0.414 259 S C -0.367 174.304 174.600 0.118 0.000 0.869 259 S CA 0.074 58.370 58.200 0.161 0.000 1.349 259 S CB -1.900 61.340 63.200 0.067 0.000 0.938 259 S HN 0.359 nan 8.310 nan 0.000 0.615 260 Y N 0.000 120.352 120.300 0.086 0.000 2.660 260 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 260 Y CA 0.000 58.135 58.100 0.058 0.000 1.940 260 Y CB 0.000 38.482 38.460 0.036 0.000 1.050 260 Y HN 0.000 nan 8.280 nan 0.000 0.758