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 2lh1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GALTESQAAL VKSSWEEFNA NIPKHTHRFF ILVLEIAPAA KDLFSFLKGT DATA SEQUENCE SEVPQNNPEL QAHAGKVFKL VYEAAIQLEV TGVVVTDATL KNLGSVHVSK DATA SEQUENCE GVADAHFPVV KEAILKTIKE VVGAKWSEEL NSAWTIAYDE LAIVIKKEMD DATA SEQUENCE DAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.888 174.900 -0.020 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 2 A N -1.053 121.753 122.820 -0.023 0.000 1.282 2 A HA 0.107 4.429 4.320 0.003 0.000 0.206 2 A C 0.569 178.129 177.584 -0.040 0.000 0.914 2 A CA 0.948 52.967 52.037 -0.029 0.000 1.105 2 A CB -1.272 17.711 19.000 -0.027 0.000 1.466 2 A HN 1.801 nan 8.150 nan 0.000 0.722 3 L N -0.543 120.655 121.223 -0.041 0.000 1.986 3 L HA 0.012 4.353 4.340 0.003 0.000 0.683 3 L C 0.232 177.076 176.870 -0.043 0.000 1.327 3 L CA 0.247 55.056 54.840 -0.051 0.000 1.361 3 L CB -1.658 40.357 42.059 -0.074 0.000 2.217 3 L HN 1.518 nan 8.230 nan 0.000 0.927 4 T N -4.056 110.477 114.554 -0.034 0.000 2.813 4 T HA 0.204 4.555 4.350 0.003 0.000 0.297 4 T C 1.084 175.767 174.700 -0.027 0.000 1.036 4 T CA 0.257 62.341 62.100 -0.027 0.000 1.044 4 T CB 1.650 70.505 68.868 -0.022 0.000 0.993 4 T HN 0.506 nan 8.240 nan 0.000 0.535 5 E N 0.236 120.423 120.200 -0.021 0.000 2.204 5 E HA -0.173 4.179 4.350 0.003 0.000 0.195 5 E C 2.202 178.796 176.600 -0.010 0.000 0.990 5 E CA 1.348 57.738 56.400 -0.016 0.000 0.821 5 E CB -0.227 29.466 29.700 -0.011 0.000 0.750 5 E HN 0.810 nan 8.360 nan 0.000 0.477 6 S N -0.122 115.571 115.700 -0.011 0.000 2.371 6 S HA -0.196 4.275 4.470 0.003 0.000 0.224 6 S C 1.960 176.555 174.600 -0.009 0.000 1.029 6 S CA 0.968 59.164 58.200 -0.006 0.000 0.978 6 S CB -0.248 62.947 63.200 -0.008 0.000 0.833 6 S HN 0.308 nan 8.310 nan 0.000 0.466 7 Q N 1.107 120.896 119.800 -0.019 0.000 2.084 7 Q HA 0.032 4.373 4.340 0.003 0.000 0.202 7 Q C 2.588 178.571 176.000 -0.028 0.000 0.978 7 Q CA 1.495 57.283 55.803 -0.026 0.000 0.844 7 Q CB -0.529 28.187 28.738 -0.037 0.000 0.898 7 Q HN 0.799 nan 8.270 nan 0.000 0.426 8 A N 0.866 123.666 122.820 -0.033 0.000 1.969 8 A HA -0.029 4.292 4.320 0.003 0.000 0.218 8 A C 2.252 179.841 177.584 0.008 0.000 1.169 8 A CA 1.321 53.335 52.037 -0.039 0.000 0.635 8 A CB -0.567 18.404 19.000 -0.048 0.000 0.810 8 A HN 0.382 nan 8.150 nan 0.000 0.445 9 A N -0.178 122.653 122.820 0.019 0.000 1.969 9 A HA 0.005 4.326 4.320 0.003 0.000 0.218 9 A C 2.111 179.736 177.584 0.068 0.000 1.169 9 A CA 1.358 53.423 52.037 0.046 0.000 0.635 9 A CB -0.506 18.513 19.000 0.032 0.000 0.810 9 A HN 0.470 nan 8.150 nan 0.000 0.445 10 L N -0.646 120.608 121.223 0.052 0.000 2.093 10 L HA -0.125 4.217 4.340 0.003 0.000 0.208 10 L C 2.447 179.404 176.870 0.146 0.000 1.085 10 L CA 0.863 55.751 54.840 0.081 0.000 0.755 10 L CB -0.472 41.615 42.059 0.047 0.000 0.904 10 L HN 0.237 nan 8.230 nan 0.000 0.435 11 V N 0.002 119.965 119.914 0.082 0.000 2.427 11 V HA -0.272 3.850 4.120 0.003 0.000 0.248 11 V C 2.520 178.767 176.094 0.255 0.000 1.051 11 V CA 1.698 64.025 62.300 0.044 0.000 1.048 11 V CB -0.495 31.157 31.823 -0.285 0.000 0.666 11 V HN 0.425 nan 8.190 nan 0.000 0.456 12 K N 0.007 120.558 120.400 0.251 0.000 2.057 12 K HA -0.176 4.146 4.320 0.003 0.000 0.206 12 K C 2.519 179.279 176.600 0.266 0.000 1.050 12 K CA 1.608 58.102 56.287 0.344 0.000 0.935 12 K CB -0.279 32.408 32.500 0.311 0.000 0.715 12 K HN 0.383 nan 8.250 nan 0.000 0.439 13 S N 0.399 116.226 115.700 0.212 0.000 2.356 13 S HA -0.151 4.320 4.470 0.003 0.000 0.223 13 S C 1.970 176.696 174.600 0.209 0.000 1.032 13 S CA 2.071 60.375 58.200 0.174 0.000 1.005 13 S CB -0.425 62.855 63.200 0.133 0.000 0.867 13 S HN 0.578 nan 8.310 nan 0.000 0.449 14 S N -0.823 115.062 115.700 0.309 0.000 2.423 14 S HA -0.120 4.351 4.470 0.003 0.000 0.231 14 S C 1.566 176.427 174.600 0.436 0.000 1.014 14 S CA 1.012 59.437 58.200 0.374 0.000 0.965 14 S CB -0.910 62.614 63.200 0.539 0.000 0.785 14 S HN 0.810 nan 8.310 nan 0.000 0.495 15 W N 2.448 123.947 121.300 0.331 0.000 2.476 15 W HA 0.180 4.841 4.660 0.002 0.000 0.281 15 W C 1.923 178.473 176.519 0.052 0.000 1.230 15 W CA 0.930 58.403 57.345 0.213 0.000 1.287 15 W CB -0.147 29.266 29.460 -0.078 0.000 1.108 15 W HN 0.339 nan 8.180 nan 0.000 0.567 16 E N 0.050 120.214 120.200 -0.060 0.000 2.106 16 E HA -0.228 4.123 4.350 0.003 0.000 0.192 16 E C 1.915 178.363 176.600 -0.253 0.000 0.984 16 E CA 1.587 57.813 56.400 -0.290 0.000 0.806 16 E CB -0.252 29.420 29.700 -0.048 0.000 0.750 16 E HN 0.427 nan 8.360 nan 0.000 0.458 17 E N 0.226 120.381 120.200 -0.077 0.000 2.085 17 E HA -0.209 4.143 4.350 0.003 0.000 0.194 17 E C 1.888 178.433 176.600 -0.092 0.000 0.994 17 E CA 0.930 57.296 56.400 -0.056 0.000 0.801 17 E CB -0.210 29.500 29.700 0.017 0.000 0.743 17 E HN 0.214 nan 8.360 nan 0.000 0.453 18 F N 2.229 122.010 119.950 -0.282 0.000 2.126 18 F HA -0.207 4.321 4.527 0.002 0.000 0.299 18 F C 1.961 177.599 175.800 -0.269 0.000 1.096 18 F CA 1.552 59.351 58.000 -0.334 0.000 1.255 18 F CB -0.134 38.624 39.000 -0.404 0.000 0.997 18 F HN -0.086 nan 8.300 nan 0.000 0.479 19 N N 0.386 118.816 118.700 -0.451 0.000 2.453 19 N HA -0.054 4.688 4.740 0.003 0.000 0.183 19 N C 1.672 176.941 175.510 -0.401 0.000 1.041 19 N CA 0.932 53.672 53.050 -0.517 0.000 0.900 19 N CB -0.323 37.643 38.487 -0.868 0.000 0.961 19 N HN 0.375 nan 8.380 nan 0.000 0.443 20 A N -0.538 122.080 122.820 -0.337 0.000 2.121 20 A HA -0.019 4.303 4.320 0.003 0.000 0.218 20 A C 0.985 178.402 177.584 -0.280 0.000 1.154 20 A CA 0.887 52.776 52.037 -0.247 0.000 0.679 20 A CB -0.267 18.635 19.000 -0.164 0.000 0.795 20 A HN 0.451 nan 8.150 nan 0.000 0.458 21 N N -0.119 118.343 118.700 -0.397 0.000 2.673 21 N HA 0.233 4.975 4.740 0.003 0.000 0.265 21 N C 0.520 175.637 175.510 -0.656 0.000 1.709 21 N CA -0.381 52.345 53.050 -0.540 0.000 0.792 21 N CB 0.289 38.337 38.487 -0.731 0.000 1.286 21 N HN 0.026 nan 8.380 nan 0.000 0.506 22 I N 1.285 121.557 120.570 -0.496 0.000 2.091 22 I HA -0.191 3.981 4.170 0.003 0.000 0.240 22 I C -0.679 175.283 176.117 -0.260 0.000 1.046 22 I CA 1.815 62.875 61.300 -0.400 0.000 1.306 22 I CB -2.075 35.805 38.000 -0.199 0.000 1.018 22 I HN 0.386 nan 8.210 nan 0.000 0.404 23 P HA -0.167 nan 4.420 nan 0.000 0.218 23 P C 1.764 179.000 177.300 -0.107 0.000 1.148 23 P CA 1.633 64.662 63.100 -0.117 0.000 0.822 23 P CB -0.073 31.554 31.700 -0.121 0.000 0.784 24 K N -1.095 119.162 120.400 -0.237 0.000 2.021 24 K HA -0.127 4.194 4.320 0.003 0.000 0.205 24 K C 2.179 178.722 176.600 -0.094 0.000 1.047 24 K CA 1.027 57.189 56.287 -0.208 0.000 0.943 24 K CB -0.315 31.935 32.500 -0.416 0.000 0.725 24 K HN 0.094 nan 8.250 nan 0.000 0.439 25 H N 0.024 118.959 119.070 -0.226 0.000 2.423 25 H HA -0.060 4.497 4.556 0.003 0.000 0.297 25 H C 2.233 177.565 175.328 0.007 0.000 1.075 25 H CA 1.817 57.722 56.048 -0.238 0.000 1.342 25 H CB -0.473 28.810 29.762 -0.797 0.000 1.395 25 H HN 0.477 nan 8.280 nan 0.000 0.530 26 T N -1.822 112.805 114.554 0.123 0.000 2.896 26 T HA -0.164 4.187 4.350 0.003 0.000 0.263 26 T C 1.992 176.966 174.700 0.457 0.000 1.050 26 T CA 1.435 63.735 62.100 0.334 0.000 1.140 26 T CB -0.488 68.548 68.868 0.279 0.000 0.877 26 T HN 0.467 nan 8.240 nan 0.000 0.457 27 H N 1.141 120.349 119.070 0.229 0.000 2.389 27 H HA 0.159 4.716 4.556 0.002 0.000 0.299 27 H C 2.521 177.972 175.328 0.205 0.000 1.081 27 H CA 1.473 57.649 56.048 0.213 0.000 1.345 27 H CB -0.163 29.653 29.762 0.091 0.000 1.393 27 H HN 0.222 nan 8.280 nan 0.000 0.520 28 R N -0.058 120.562 120.500 0.200 0.000 2.075 28 R HA -0.105 4.237 4.340 0.003 0.000 0.232 28 R C 2.095 178.459 176.300 0.107 0.000 1.126 28 R CA 1.649 57.823 56.100 0.124 0.000 0.963 28 R CB -1.321 29.096 30.300 0.195 0.000 0.858 28 R HN 0.437 nan 8.270 nan 0.000 0.435 29 F N -0.028 119.962 119.950 0.066 0.000 2.095 29 F HA -0.147 4.382 4.527 0.002 0.000 0.298 29 F C 1.602 177.322 175.800 -0.135 0.000 1.104 29 F CA 1.634 59.655 58.000 0.035 0.000 1.232 29 F CB -0.636 38.459 39.000 0.158 0.000 0.987 29 F HN 0.045 nan 8.300 nan 0.000 0.475 30 F N 0.061 119.863 119.950 -0.246 0.000 2.293 30 F HA -0.196 4.332 4.527 0.003 0.000 0.300 30 F C 2.271 177.860 175.800 -0.352 0.000 1.086 30 F CA 0.565 58.337 58.000 -0.379 0.000 1.375 30 F CB -0.396 38.471 39.000 -0.222 0.000 1.045 30 F HN -0.005 nan 8.300 nan 0.000 0.516 31 I N -0.272 120.172 120.570 -0.210 0.000 2.286 31 I HA -0.226 3.945 4.170 0.003 0.000 0.245 31 I C 2.300 178.325 176.117 -0.154 0.000 1.104 31 I CA 1.375 62.561 61.300 -0.190 0.000 1.397 31 I CB -1.203 36.672 38.000 -0.208 0.000 1.072 31 I HN 0.178 nan 8.210 nan 0.000 0.417 32 L N -0.149 120.964 121.223 -0.184 0.000 2.093 32 L HA -0.165 4.177 4.340 0.003 0.000 0.208 32 L C 2.620 179.369 176.870 -0.202 0.000 1.085 32 L CA 0.692 55.438 54.840 -0.158 0.000 0.755 32 L CB -0.508 41.481 42.059 -0.116 0.000 0.904 32 L HN 0.018 nan 8.230 nan 0.000 0.435 33 V N -0.391 119.317 119.914 -0.344 0.000 2.261 33 V HA -0.281 3.841 4.120 0.003 0.000 0.246 33 V C 2.291 178.317 176.094 -0.114 0.000 1.047 33 V CA 1.416 63.541 62.300 -0.291 0.000 1.015 33 V CB -0.380 31.186 31.823 -0.429 0.000 0.642 33 V HN 0.266 nan 8.190 nan 0.000 0.446 34 L N -0.234 120.938 121.223 -0.085 0.000 2.275 34 L HA -0.069 4.272 4.340 0.003 0.000 0.215 34 L C 2.328 179.183 176.870 -0.025 0.000 1.119 34 L CA 1.495 56.321 54.840 -0.023 0.000 0.790 34 L CB -0.972 41.079 42.059 -0.014 0.000 0.919 34 L HN 0.427 nan 8.230 nan 0.000 0.443 35 E N -0.813 119.358 120.200 -0.048 0.000 2.112 35 E HA -0.105 4.247 4.350 0.003 0.000 0.190 35 E C 2.261 178.844 176.600 -0.027 0.000 0.979 35 E CA 0.843 57.222 56.400 -0.036 0.000 0.814 35 E CB 0.048 29.722 29.700 -0.044 0.000 0.762 35 E HN 0.451 nan 8.360 nan 0.000 0.460 36 I N 0.444 120.993 120.570 -0.035 0.000 2.333 36 I HA -0.067 4.105 4.170 0.003 0.000 0.246 36 I C 0.922 177.038 176.117 -0.002 0.000 1.106 36 I CA 0.418 61.704 61.300 -0.023 0.000 1.411 36 I CB 0.325 38.304 38.000 -0.035 0.000 1.082 36 I HN -0.080 nan 8.210 nan 0.000 0.420 37 A N 0.540 123.366 122.820 0.010 0.000 2.876 37 A HA 0.439 4.760 4.320 0.003 0.000 0.309 37 A C -2.008 175.608 177.584 0.053 0.000 1.168 37 A CA -0.935 51.126 52.037 0.040 0.000 0.762 37 A CB 0.040 19.083 19.000 0.073 0.000 1.262 37 A HN -0.083 nan 8.150 nan 0.000 0.435 38 P HA -0.212 nan 4.420 nan 0.000 0.217 38 P C 1.603 178.935 177.300 0.054 0.000 1.148 38 P CA 2.041 65.163 63.100 0.038 0.000 0.828 38 P CB 0.217 31.931 31.700 0.024 0.000 0.783 39 A N 0.160 123.016 122.820 0.061 0.000 2.070 39 A HA -0.011 4.310 4.320 0.003 0.000 0.220 39 A C 2.317 179.957 177.584 0.093 0.000 1.159 39 A CA 1.574 53.651 52.037 0.068 0.000 0.656 39 A CB -1.374 17.667 19.000 0.068 0.000 0.800 39 A HN 0.220 nan 8.150 nan 0.000 0.453 40 A N 0.082 122.979 122.820 0.128 0.000 2.131 40 A HA -0.165 4.156 4.320 0.003 0.000 0.220 40 A C 2.016 179.715 177.584 0.192 0.000 1.158 40 A CA 1.827 53.963 52.037 0.165 0.000 0.665 40 A CB -0.460 18.675 19.000 0.224 0.000 0.795 40 A HN 0.607 nan 8.150 nan 0.000 0.460 41 K N 0.188 120.673 120.400 0.142 0.000 2.063 41 K HA -0.242 4.080 4.320 0.003 0.000 0.208 41 K C 1.100 177.744 176.600 0.073 0.000 1.048 41 K CA 2.018 58.379 56.287 0.122 0.000 0.928 41 K CB -0.322 32.211 32.500 0.055 0.000 0.713 41 K HN 0.497 nan 8.250 nan 0.000 0.442 42 D N 0.614 121.030 120.400 0.026 0.000 2.309 42 D HA -0.124 4.518 4.640 0.003 0.000 0.212 42 D C 1.618 177.869 176.300 -0.081 0.000 0.968 42 D CA 0.772 54.758 54.000 -0.023 0.000 0.882 42 D CB 0.077 40.867 40.800 -0.016 0.000 0.918 42 D HN 0.240 nan 8.370 nan 0.000 0.503 43 L N -0.576 120.571 121.223 -0.127 0.000 2.156 43 L HA -0.008 4.334 4.340 0.003 0.000 0.208 43 L C 0.235 176.836 176.870 -0.449 0.000 1.095 43 L CA 0.411 55.046 54.840 -0.342 0.000 0.770 43 L CB -0.171 41.504 42.059 -0.640 0.000 0.914 43 L HN -0.010 nan 8.230 nan 0.000 0.439 44 F N -0.082 119.649 119.950 -0.365 0.000 2.391 44 F HA 0.111 4.639 4.527 0.002 0.000 0.359 44 F C 1.660 177.080 175.800 -0.632 0.000 1.122 44 F CA -0.429 57.154 58.000 -0.696 0.000 1.120 44 F CB 1.188 39.585 39.000 -1.006 0.000 1.142 44 F HN -0.093 nan 8.300 nan 0.000 0.483 45 S N 2.972 118.434 115.700 -0.397 0.000 2.387 45 S HA -0.298 4.173 4.470 0.003 0.000 0.230 45 S C 1.603 176.154 174.600 -0.083 0.000 1.035 45 S CA 1.503 59.604 58.200 -0.164 0.000 1.014 45 S CB -1.030 62.133 63.200 -0.061 0.000 0.836 45 S HN 0.682 nan 8.310 nan 0.000 0.466 46 F N 0.262 120.203 119.950 -0.015 0.000 2.811 46 F HA 0.499 5.027 4.527 0.002 0.000 0.301 46 F C 1.486 177.251 175.800 -0.059 0.000 1.151 46 F CA -0.319 57.657 58.000 -0.041 0.000 1.412 46 F CB -0.348 38.612 39.000 -0.066 0.000 1.113 46 F HN 0.086 nan 8.300 nan 0.000 0.579 47 L N 0.095 121.252 121.223 -0.110 0.000 2.470 47 L HA 0.196 4.538 4.340 0.003 0.000 0.219 47 L C 0.779 177.632 176.870 -0.029 0.000 1.071 47 L CA -0.054 54.755 54.840 -0.052 0.000 0.850 47 L CB -0.188 41.802 42.059 -0.115 0.000 1.040 47 L HN -0.123 nan 8.230 nan 0.000 0.475 48 K N 1.347 121.718 120.400 -0.048 0.000 2.436 48 K HA 0.209 4.531 4.320 0.003 0.000 0.282 48 K C 0.962 177.557 176.600 -0.009 0.000 1.044 48 K CA 0.790 57.060 56.287 -0.029 0.000 1.028 48 K CB 0.345 32.821 32.500 -0.039 0.000 0.919 48 K HN 0.302 nan 8.250 nan 0.000 0.474 49 G N 1.990 110.788 108.800 -0.003 0.000 2.254 49 G HA2 -0.304 3.657 3.960 0.003 0.000 0.225 49 G HA3 -0.304 3.657 3.960 0.003 0.000 0.225 49 G C 0.412 175.316 174.900 0.008 0.000 1.003 49 G CA 0.247 45.349 45.100 0.003 0.000 0.622 49 G HN 0.722 nan 8.290 nan 0.000 0.507 50 T N -1.378 113.183 114.554 0.011 0.000 2.828 50 T HA 0.651 5.002 4.350 0.003 0.000 0.290 50 T C 1.256 175.965 174.700 0.014 0.000 1.019 50 T CA 1.017 63.126 62.100 0.016 0.000 1.031 50 T CB 1.842 70.725 68.868 0.025 0.000 1.001 50 T HN 0.735 nan 8.240 nan 0.000 0.531 51 S N 0.305 116.015 115.700 0.016 0.000 2.502 51 S HA 0.200 4.672 4.470 0.003 0.000 0.228 51 S C 0.414 175.027 174.600 0.021 0.000 1.061 51 S CA -0.130 58.079 58.200 0.016 0.000 0.935 51 S CB -0.211 62.997 63.200 0.014 0.000 0.809 51 S HN 0.798 nan 8.310 nan 0.000 0.510 52 E N 0.815 121.032 120.200 0.028 0.000 2.235 52 E HA 0.404 4.755 4.350 0.003 0.000 0.265 52 E C -1.131 175.501 176.600 0.053 0.000 0.940 52 E CA -0.811 55.615 56.400 0.043 0.000 0.819 52 E CB 2.074 31.807 29.700 0.054 0.000 1.206 52 E HN 0.017 nan 8.360 nan 0.000 0.409 53 V N 4.074 124.030 119.914 0.070 0.000 2.434 53 V HA 0.041 4.163 4.120 0.003 0.000 0.281 53 V C -1.953 174.242 176.094 0.168 0.000 1.005 53 V CA -1.098 61.253 62.300 0.085 0.000 1.089 53 V CB -0.630 31.199 31.823 0.010 0.000 0.978 53 V HN 0.544 nan 8.190 nan 0.000 0.474 54 P HA 0.072 nan 4.420 nan 0.000 0.266 54 P C 0.203 177.567 177.300 0.107 0.000 1.195 54 P CA 0.134 63.278 63.100 0.074 0.000 0.768 54 P CB 0.638 32.360 31.700 0.036 0.000 0.838 55 Q N 1.256 121.056 119.800 0.000 0.000 2.373 55 Q HA 0.072 4.414 4.340 0.003 0.000 0.210 55 Q C 0.093 176.041 176.000 -0.085 0.000 0.913 55 Q CA 0.775 56.503 55.803 -0.125 0.000 0.911 55 Q CB 0.049 28.600 28.738 -0.311 0.000 1.040 55 Q HN 0.535 nan 8.270 nan 0.000 0.521 56 N N 1.276 119.938 118.700 -0.063 0.000 2.599 56 N HA 0.094 4.836 4.740 0.003 0.000 0.309 56 N C -1.295 174.183 175.510 -0.054 0.000 1.743 56 N CA -0.131 52.882 53.050 -0.061 0.000 0.918 56 N CB 0.575 39.026 38.487 -0.060 0.000 1.339 56 N HN 0.041 nan 8.380 nan 0.000 0.493 57 N N 1.255 119.915 118.700 -0.065 0.000 2.424 57 N HA 0.229 4.971 4.740 0.003 0.000 0.271 57 N C -1.982 173.455 175.510 -0.123 0.000 0.985 57 N CA -1.934 51.062 53.050 -0.088 0.000 0.921 57 N CB 1.823 40.248 38.487 -0.103 0.000 1.149 57 N HN 0.011 nan 8.380 nan 0.000 0.492 58 P HA -0.037 nan 4.420 nan 0.000 0.221 58 P C 0.810 178.054 177.300 -0.093 0.000 1.150 58 P CA 0.982 64.041 63.100 -0.068 0.000 0.800 58 P CB 0.663 32.344 31.700 -0.033 0.000 0.787 59 E N -0.234 119.879 120.200 -0.146 0.000 2.051 59 E HA -0.144 4.207 4.350 0.003 0.000 0.192 59 E C 2.027 178.343 176.600 -0.473 0.000 0.991 59 E CA 0.724 57.008 56.400 -0.193 0.000 0.799 59 E CB -0.639 28.992 29.700 -0.115 0.000 0.748 59 E HN 0.160 nan 8.360 nan 0.000 0.449 60 L N 1.106 121.837 121.223 -0.820 0.000 2.012 60 L HA -0.291 4.050 4.340 0.003 0.000 0.210 60 L C 2.399 179.185 176.870 -0.140 0.000 1.073 60 L CA 1.583 55.844 54.840 -0.965 0.000 0.748 60 L CB -0.095 41.500 42.059 -0.775 0.000 0.891 60 L HN 0.151 nan 8.230 nan 0.000 0.431 61 Q N -0.619 119.137 119.800 -0.074 0.000 2.079 61 Q HA -0.175 4.166 4.340 0.003 0.000 0.200 61 Q C 2.290 178.353 176.000 0.105 0.000 0.974 61 Q CA 1.521 57.359 55.803 0.058 0.000 0.840 61 Q CB -0.256 28.487 28.738 0.008 0.000 0.898 61 Q HN 0.723 nan 8.270 nan 0.000 0.430 62 A N 0.234 123.097 122.820 0.072 0.000 1.930 62 A HA -0.224 4.098 4.320 0.003 0.000 0.217 62 A C 1.734 179.415 177.584 0.161 0.000 1.175 62 A CA 1.693 53.794 52.037 0.106 0.000 0.627 62 A CB -0.728 18.319 19.000 0.079 0.000 0.815 62 A HN 0.465 nan 8.150 nan 0.000 0.443 63 H N 0.226 119.363 119.070 0.112 0.000 2.253 63 H HA -0.065 4.493 4.556 0.002 0.000 0.296 63 H C 2.168 177.681 175.328 0.309 0.000 1.074 63 H CA 2.544 58.729 56.048 0.230 0.000 1.263 63 H CB -0.334 29.594 29.762 0.277 0.000 1.363 63 H HN 0.360 nan 8.280 nan 0.000 0.489 64 A N 0.068 123.081 122.820 0.322 0.000 2.019 64 A HA -0.071 4.251 4.320 0.003 0.000 0.219 64 A C 2.654 180.407 177.584 0.283 0.000 1.164 64 A CA 1.450 53.661 52.037 0.290 0.000 0.644 64 A CB -1.415 17.868 19.000 0.472 0.000 0.805 64 A HN 0.675 nan 8.150 nan 0.000 0.449 65 G N -0.073 108.897 108.800 0.282 0.000 2.421 65 G HA2 -0.251 3.710 3.960 0.003 0.000 0.216 65 G HA3 -0.251 3.710 3.960 0.003 0.000 0.216 65 G C 1.661 176.759 174.900 0.329 0.000 1.171 65 G CA 1.123 46.433 45.100 0.351 0.000 0.775 65 G HN 0.592 nan 8.290 nan 0.000 0.543 66 K N -0.007 120.510 120.400 0.196 0.000 2.097 66 K HA -0.009 4.312 4.320 0.003 0.000 0.206 66 K C 2.566 179.243 176.600 0.127 0.000 1.049 66 K CA 0.994 57.372 56.287 0.152 0.000 0.933 66 K CB -0.254 32.295 32.500 0.082 0.000 0.717 66 K HN 0.227 nan 8.250 nan 0.000 0.442 67 V N 0.813 120.773 119.914 0.076 0.000 2.255 67 V HA -0.248 3.874 4.120 0.003 0.000 0.247 67 V C 1.970 178.040 176.094 -0.040 0.000 1.051 67 V CA 1.819 64.111 62.300 -0.013 0.000 1.018 67 V CB -0.565 31.180 31.823 -0.129 0.000 0.641 67 V HN 0.181 nan 8.190 nan 0.000 0.445 68 F N 0.182 120.064 119.950 -0.112 0.000 2.234 68 F HA -0.093 4.435 4.527 0.002 0.000 0.299 68 F C 2.457 178.342 175.800 0.141 0.000 1.087 68 F CA 1.777 59.719 58.000 -0.097 0.000 1.340 68 F CB -0.263 38.388 39.000 -0.582 0.000 1.031 68 F HN 0.007 nan 8.300 nan 0.000 0.500 69 K N 0.739 121.386 120.400 0.412 0.000 2.057 69 K HA -0.171 4.151 4.320 0.003 0.000 0.207 69 K C 1.988 178.582 176.600 -0.011 0.000 1.049 69 K CA 1.217 57.625 56.287 0.202 0.000 0.931 69 K CB -0.283 32.398 32.500 0.302 0.000 0.714 69 K HN 0.290 nan 8.250 nan 0.000 0.440 70 L N 0.492 121.732 121.223 0.028 0.000 2.093 70 L HA -0.167 4.175 4.340 0.003 0.000 0.208 70 L C 2.290 179.098 176.870 -0.104 0.000 1.085 70 L CA 0.718 55.529 54.840 -0.047 0.000 0.755 70 L CB -0.278 41.770 42.059 -0.018 0.000 0.904 70 L HN 0.018 nan 8.230 nan 0.000 0.435 71 V N -0.929 118.955 119.914 -0.049 0.000 2.427 71 V HA -0.327 3.794 4.120 0.003 0.000 0.248 71 V C 2.170 178.132 176.094 -0.220 0.000 1.051 71 V CA 1.830 64.099 62.300 -0.052 0.000 1.048 71 V CB -0.799 31.111 31.823 0.145 0.000 0.666 71 V HN 0.466 nan 8.190 nan 0.000 0.456 72 Y N 1.399 121.470 120.300 -0.381 0.000 2.200 72 Y HA -0.208 4.344 4.550 0.002 0.000 0.290 72 Y C 2.513 178.114 175.900 -0.498 0.000 1.137 72 Y CA 2.011 59.753 58.100 -0.597 0.000 1.163 72 Y CB -0.092 37.846 38.460 -0.870 0.000 0.988 72 Y HN 0.289 nan 8.280 nan 0.000 0.518 73 E N 0.434 120.131 120.200 -0.839 0.000 2.204 73 E HA -0.178 4.173 4.350 0.003 0.000 0.195 73 E C 2.318 178.582 176.600 -0.560 0.000 0.990 73 E CA 0.724 56.619 56.400 -0.842 0.000 0.821 73 E CB -0.221 29.201 29.700 -0.464 0.000 0.750 73 E HN 0.645 nan 8.360 nan 0.000 0.477 74 A N 1.531 124.102 122.820 -0.416 0.000 1.902 74 A HA -0.120 4.201 4.320 0.003 0.000 0.217 74 A C 2.402 179.794 177.584 -0.320 0.000 1.181 74 A CA 1.611 53.462 52.037 -0.309 0.000 0.623 74 A CB -0.567 18.294 19.000 -0.231 0.000 0.818 74 A HN 0.296 nan 8.150 nan 0.000 0.443 75 A N -0.153 122.434 122.820 -0.389 0.000 1.933 75 A HA -0.053 4.268 4.320 0.003 0.000 0.218 75 A C 1.967 179.373 177.584 -0.297 0.000 1.175 75 A CA 1.644 53.478 52.037 -0.339 0.000 0.628 75 A CB -0.430 18.322 19.000 -0.413 0.000 0.814 75 A HN 0.416 nan 8.150 nan 0.000 0.444 76 I N -0.388 119.945 120.570 -0.395 0.000 2.286 76 I HA -0.186 3.985 4.170 0.003 0.000 0.245 76 I C 2.543 178.518 176.117 -0.236 0.000 1.104 76 I CA 1.568 62.683 61.300 -0.308 0.000 1.397 76 I CB -1.509 36.238 38.000 -0.422 0.000 1.072 76 I HN 0.532 nan 8.210 nan 0.000 0.417 77 Q N 0.886 120.525 119.800 -0.269 0.000 2.124 77 Q HA -0.168 4.173 4.340 0.003 0.000 0.202 77 Q C 2.418 178.325 176.000 -0.155 0.000 0.977 77 Q CA 1.307 56.992 55.803 -0.197 0.000 0.850 77 Q CB 0.029 28.646 28.738 -0.201 0.000 0.901 77 Q HN 0.453 nan 8.270 nan 0.000 0.429 78 L N 0.544 121.669 121.223 -0.163 0.000 2.083 78 L HA -0.192 4.149 4.340 0.003 0.000 0.209 78 L C 2.673 179.482 176.870 -0.102 0.000 1.083 78 L CA 1.304 56.069 54.840 -0.125 0.000 0.752 78 L CB -0.450 41.533 42.059 -0.127 0.000 0.899 78 L HN 0.347 nan 8.230 nan 0.000 0.433 79 E N 0.030 120.164 120.200 -0.110 0.000 2.072 79 E HA -0.151 4.201 4.350 0.003 0.000 0.190 79 E C 2.176 178.734 176.600 -0.070 0.000 0.982 79 E CA 1.303 57.653 56.400 -0.083 0.000 0.803 79 E CB 0.218 29.868 29.700 -0.084 0.000 0.755 79 E HN 0.294 nan 8.360 nan 0.000 0.453 80 V N 0.737 120.602 119.914 -0.081 0.000 2.302 80 V HA -0.187 3.935 4.120 0.003 0.000 0.243 80 V C 2.684 178.741 176.094 -0.061 0.000 1.036 80 V CA 2.297 64.557 62.300 -0.067 0.000 1.020 80 V CB -0.621 31.157 31.823 -0.075 0.000 0.657 80 V HN 0.491 nan 8.190 nan 0.000 0.453 81 T N -3.389 111.122 114.554 -0.072 0.000 3.040 81 T HA 0.321 4.672 4.350 0.003 0.000 0.252 81 T C 1.579 176.243 174.700 -0.060 0.000 1.064 81 T CA 1.282 63.344 62.100 -0.064 0.000 1.110 81 T CB 0.877 69.702 68.868 -0.072 0.000 0.921 81 T HN 0.999 nan 8.240 nan 0.000 0.480 82 G N 0.777 109.538 108.800 -0.066 0.000 2.194 82 G HA2 -0.162 3.800 3.960 0.003 0.000 0.236 82 G HA3 -0.162 3.800 3.960 0.003 0.000 0.236 82 G C 0.200 175.061 174.900 -0.065 0.000 0.987 82 G CA 0.415 45.479 45.100 -0.060 0.000 0.635 82 G HN 1.635 nan 8.290 nan 0.000 0.520 83 V N -2.797 117.072 119.914 -0.075 0.000 3.158 83 V HA 0.917 5.038 4.120 0.003 0.000 0.311 83 V C 0.033 176.068 176.094 -0.098 0.000 1.181 83 V CA -1.030 61.222 62.300 -0.079 0.000 1.054 83 V CB 2.160 33.941 31.823 -0.069 0.000 1.085 83 V HN 0.651 nan 8.190 nan 0.000 0.446 84 V N 1.759 121.614 119.914 -0.099 0.000 2.328 84 V HA 0.388 4.509 4.120 0.003 0.000 0.278 84 V C 0.116 176.153 176.094 -0.095 0.000 1.021 84 V CA -0.504 61.729 62.300 -0.111 0.000 0.838 84 V CB 1.117 32.868 31.823 -0.121 0.000 0.999 84 V HN 0.716 nan 8.190 nan 0.000 0.447 85 V N 4.561 124.419 119.914 -0.093 0.000 2.439 85 V HA 0.116 4.238 4.120 0.003 0.000 0.271 85 V C 0.853 176.906 176.094 -0.068 0.000 1.040 85 V CA -0.034 62.221 62.300 -0.075 0.000 1.002 85 V CB 0.900 32.680 31.823 -0.072 0.000 1.000 85 V HN 0.938 nan 8.190 nan 0.000 0.477 86 T N 5.674 120.193 114.554 -0.058 0.000 2.738 86 T HA 0.261 4.612 4.350 0.003 0.000 0.293 86 T C 0.030 174.709 174.700 -0.035 0.000 0.913 86 T CA -0.451 61.621 62.100 -0.047 0.000 1.103 86 T CB 0.149 68.990 68.868 -0.044 0.000 0.880 86 T HN 0.914 nan 8.240 nan 0.000 0.526 87 D N 2.341 122.723 120.400 -0.030 0.000 2.616 87 D HA 0.507 5.148 4.640 0.003 0.000 0.260 87 D C 1.430 177.726 176.300 -0.007 0.000 1.158 87 D CA -0.871 53.117 54.000 -0.020 0.000 1.085 87 D CB 0.505 41.292 40.800 -0.022 0.000 1.222 87 D HN 0.303 nan 8.370 nan 0.000 0.626 88 A N -0.316 122.504 122.820 -0.001 0.000 1.948 88 A HA -0.162 4.160 4.320 0.003 0.000 0.220 88 A C 2.081 179.675 177.584 0.017 0.000 1.177 88 A CA 2.493 54.535 52.037 0.008 0.000 0.636 88 A CB -1.341 17.665 19.000 0.009 0.000 0.815 88 A HN 0.662 nan 8.150 nan 0.000 0.449 89 T N 0.370 114.933 114.554 0.016 0.000 2.746 89 T HA -0.063 4.289 4.350 0.003 0.000 0.267 89 T C 1.772 176.494 174.700 0.036 0.000 1.039 89 T CA 1.452 63.568 62.100 0.027 0.000 1.142 89 T CB -0.349 68.531 68.868 0.021 0.000 0.866 89 T HN 0.400 nan 8.240 nan 0.000 0.444 90 L N 0.482 121.718 121.223 0.022 0.000 2.141 90 L HA -0.051 4.290 4.340 0.003 0.000 0.209 90 L C 2.655 179.550 176.870 0.041 0.000 1.094 90 L CA 1.152 56.009 54.840 0.028 0.000 0.763 90 L CB -0.485 41.569 42.059 -0.007 0.000 0.908 90 L HN 0.219 nan 8.230 nan 0.000 0.437 91 K N 0.124 120.541 120.400 0.029 0.000 2.057 91 K HA -0.188 4.134 4.320 0.003 0.000 0.206 91 K C 1.805 178.435 176.600 0.050 0.000 1.050 91 K CA 1.631 57.937 56.287 0.033 0.000 0.935 91 K CB -0.338 32.174 32.500 0.019 0.000 0.715 91 K HN 0.206 nan 8.250 nan 0.000 0.439 92 N N 1.438 120.166 118.700 0.048 0.000 2.244 92 N HA -0.098 4.644 4.740 0.003 0.000 0.183 92 N C 1.706 177.256 175.510 0.068 0.000 1.016 92 N CA 0.638 53.718 53.050 0.049 0.000 0.866 92 N CB -0.053 38.458 38.487 0.041 0.000 0.980 92 N HN 0.083 nan 8.380 nan 0.000 0.430 93 L N -0.538 120.746 121.223 0.101 0.000 2.046 93 L HA -0.070 4.272 4.340 0.003 0.000 0.208 93 L C 2.354 179.407 176.870 0.306 0.000 1.077 93 L CA 1.406 56.354 54.840 0.180 0.000 0.747 93 L CB -0.986 41.211 42.059 0.231 0.000 0.896 93 L HN 0.361 nan 8.230 nan 0.000 0.432 94 G N -1.286 107.645 108.800 0.219 0.000 2.442 94 G HA2 -0.327 3.635 3.960 0.003 0.000 0.219 94 G HA3 -0.327 3.635 3.960 0.003 0.000 0.219 94 G C 1.803 176.807 174.900 0.173 0.000 1.141 94 G CA 1.094 46.321 45.100 0.211 0.000 0.763 94 G HN 0.392 nan 8.290 nan 0.000 0.554 95 S N -0.474 115.288 115.700 0.103 0.000 2.355 95 S HA -0.121 4.350 4.470 0.003 0.000 0.222 95 S C 2.458 177.076 174.600 0.030 0.000 1.031 95 S CA 1.685 59.920 58.200 0.057 0.000 0.993 95 S CB -0.440 62.782 63.200 0.037 0.000 0.859 95 S HN 0.320 nan 8.310 nan 0.000 0.453 96 V N 1.350 121.263 119.914 -0.003 0.000 2.515 96 V HA -0.117 4.004 4.120 0.003 0.000 0.250 96 V C 1.900 177.921 176.094 -0.121 0.000 1.058 96 V CA 2.539 64.794 62.300 -0.073 0.000 1.064 96 V CB -0.880 30.882 31.823 -0.102 0.000 0.675 96 V HN 0.689 nan 8.190 nan 0.000 0.461 97 H N -0.514 118.584 119.070 0.048 0.000 2.353 97 H HA -0.086 4.471 4.556 0.003 0.000 0.300 97 H C 2.284 177.621 175.328 0.015 0.000 1.090 97 H CA 2.108 58.176 56.048 0.033 0.000 1.327 97 H CB -0.279 29.542 29.762 0.098 0.000 1.383 97 H HN 0.386 nan 8.280 nan 0.000 0.508 98 V N -0.027 119.968 119.914 0.134 0.000 2.343 98 V HA -0.252 3.870 4.120 0.003 0.000 0.247 98 V C 2.224 178.334 176.094 0.027 0.000 1.051 98 V CA 1.978 64.328 62.300 0.083 0.000 1.036 98 V CB -0.490 31.378 31.823 0.076 0.000 0.654 98 V HN 0.414 nan 8.190 nan 0.000 0.451 99 S N -0.440 115.263 115.700 0.004 0.000 2.400 99 S HA -0.160 4.312 4.470 0.003 0.000 0.232 99 S C 1.804 176.377 174.600 -0.044 0.000 1.025 99 S CA 1.121 59.309 58.200 -0.019 0.000 0.993 99 S CB -0.215 62.970 63.200 -0.024 0.000 0.808 99 S HN 0.459 nan 8.310 nan 0.000 0.478 100 K N 0.347 120.705 120.400 -0.070 0.000 2.404 100 K HA 0.224 4.545 4.320 0.003 0.000 0.194 100 K C 1.157 177.686 176.600 -0.119 0.000 1.023 100 K CA 0.520 56.732 56.287 -0.124 0.000 1.094 100 K CB -0.042 32.336 32.500 -0.203 0.000 0.841 100 K HN 0.432 nan 8.250 nan 0.000 0.523 101 G N 1.326 110.093 108.800 -0.055 0.000 2.149 101 G HA2 -0.219 3.742 3.960 0.003 0.000 0.235 101 G HA3 -0.219 3.742 3.960 0.003 0.000 0.235 101 G C 0.010 174.917 174.900 0.011 0.000 1.018 101 G CA 0.101 45.191 45.100 -0.017 0.000 0.728 101 G HN 0.088 nan 8.290 nan 0.000 0.508 102 V N 0.297 120.215 119.914 0.007 0.000 2.498 102 V HA 0.741 4.863 4.120 0.003 0.000 0.279 102 V C 0.821 177.088 176.094 0.288 0.000 1.048 102 V CA 0.239 62.576 62.300 0.062 0.000 0.967 102 V CB 1.288 33.138 31.823 0.045 0.000 0.988 102 V HN 1.194 nan 8.190 nan 0.000 0.473 103 A N 2.805 125.972 122.820 0.579 0.000 2.387 103 A HA 0.622 4.944 4.320 0.003 0.000 0.303 103 A C 0.620 178.429 177.584 0.374 0.000 1.145 103 A CA -0.545 51.697 52.037 0.341 0.000 0.801 103 A CB 0.923 20.008 19.000 0.141 0.000 1.342 103 A HN 0.720 nan 8.150 nan 0.000 0.440 104 D N 0.621 121.194 120.400 0.287 0.000 2.182 104 D HA -0.090 4.551 4.640 0.003 0.000 0.201 104 D C 1.804 178.298 176.300 0.325 0.000 0.986 104 D CA 2.015 56.205 54.000 0.317 0.000 0.847 104 D CB -0.114 40.745 40.800 0.098 0.000 0.942 104 D HN 0.596 nan 8.370 nan 0.000 0.467 105 A N -0.610 122.297 122.820 0.145 0.000 2.206 105 A HA -0.064 4.258 4.320 0.003 0.000 0.211 105 A C 1.460 179.080 177.584 0.059 0.000 1.158 105 A CA 0.650 52.724 52.037 0.062 0.000 0.761 105 A CB -0.606 18.362 19.000 -0.054 0.000 0.801 105 A HN 0.314 nan 8.150 nan 0.000 0.473 106 H N -2.011 117.139 119.070 0.133 0.000 2.436 106 H HA 0.023 4.580 4.556 0.003 0.000 0.294 106 H C 1.413 176.745 175.328 0.006 0.000 1.048 106 H CA 1.503 57.570 56.048 0.031 0.000 1.353 106 H CB -0.128 29.600 29.762 -0.056 0.000 1.414 106 H HN 0.551 nan 8.280 nan 0.000 0.536 107 F N 0.710 120.771 119.950 0.185 0.000 2.120 107 F HA -0.133 4.395 4.527 0.002 0.000 0.300 107 F C -0.545 175.377 175.800 0.202 0.000 1.095 107 F CA 0.855 58.983 58.000 0.214 0.000 1.249 107 F CB -1.481 37.636 39.000 0.194 0.000 0.995 107 F HN 0.213 nan 8.300 nan 0.000 0.480 108 P HA -0.072 nan 4.420 nan 0.000 0.223 108 P C 1.884 179.215 177.300 0.052 0.000 1.151 108 P CA 0.972 64.151 63.100 0.132 0.000 0.787 108 P CB -0.048 31.712 31.700 0.098 0.000 0.788 109 V N -0.170 119.783 119.914 0.065 0.000 2.244 109 V HA -0.182 3.940 4.120 0.003 0.000 0.244 109 V C 2.515 178.594 176.094 -0.024 0.000 1.042 109 V CA 1.788 64.100 62.300 0.021 0.000 1.006 109 V CB -1.201 30.656 31.823 0.057 0.000 0.641 109 V HN -0.051 nan 8.190 nan 0.000 0.446 110 V N -0.028 119.887 119.914 0.002 0.000 2.515 110 V HA -0.252 3.870 4.120 0.003 0.000 0.250 110 V C 2.381 178.379 176.094 -0.161 0.000 1.058 110 V CA 2.138 64.449 62.300 0.018 0.000 1.064 110 V CB -0.708 31.190 31.823 0.124 0.000 0.675 110 V HN 0.558 nan 8.190 nan 0.000 0.461 111 K N 0.023 120.180 120.400 -0.405 0.000 2.026 111 K HA -0.203 4.118 4.320 0.003 0.000 0.208 111 K C 2.197 178.567 176.600 -0.382 0.000 1.048 111 K CA 1.571 57.343 56.287 -0.859 0.000 0.929 111 K CB -0.059 32.071 32.500 -0.617 0.000 0.713 111 K HN 0.362 nan 8.250 nan 0.000 0.439 112 E N 0.276 120.362 120.200 -0.190 0.000 2.106 112 E HA -0.139 4.213 4.350 0.003 0.000 0.192 112 E C 1.930 178.478 176.600 -0.086 0.000 0.984 112 E CA 1.091 57.428 56.400 -0.106 0.000 0.806 112 E CB -0.225 29.438 29.700 -0.061 0.000 0.750 112 E HN 0.433 nan 8.360 nan 0.000 0.458 113 A N 1.186 123.959 122.820 -0.078 0.000 1.933 113 A HA -0.134 4.188 4.320 0.003 0.000 0.218 113 A C 2.312 179.964 177.584 0.114 0.000 1.175 113 A CA 1.048 53.072 52.037 -0.022 0.000 0.628 113 A CB -0.557 18.348 19.000 -0.158 0.000 0.814 113 A HN 0.166 nan 8.150 nan 0.000 0.444 114 I N -0.597 119.995 120.570 0.036 0.000 2.286 114 I HA -0.196 3.976 4.170 0.003 0.000 0.245 114 I C 2.306 178.372 176.117 -0.084 0.000 1.104 114 I CA 0.897 62.175 61.300 -0.037 0.000 1.397 114 I CB -0.283 37.515 38.000 -0.336 0.000 1.072 114 I HN 0.277 nan 8.210 nan 0.000 0.417 115 L N 0.481 121.640 121.223 -0.107 0.000 2.093 115 L HA -0.188 4.154 4.340 0.003 0.000 0.208 115 L C 2.485 179.319 176.870 -0.059 0.000 1.085 115 L CA 1.453 56.255 54.840 -0.063 0.000 0.755 115 L CB -0.452 41.608 42.059 0.002 0.000 0.904 115 L HN 0.176 nan 8.230 nan 0.000 0.435 116 K N -0.803 119.567 120.400 -0.051 0.000 2.103 116 K HA -0.067 4.255 4.320 0.003 0.000 0.204 116 K C 2.087 178.662 176.600 -0.041 0.000 1.052 116 K CA 1.465 57.716 56.287 -0.060 0.000 0.945 116 K CB -0.167 32.303 32.500 -0.049 0.000 0.722 116 K HN 0.214 nan 8.250 nan 0.000 0.443 117 T N 1.965 116.536 114.554 0.027 0.000 2.708 117 T HA -0.094 4.258 4.350 0.003 0.000 0.266 117 T C 1.776 176.434 174.700 -0.070 0.000 1.037 117 T CA 0.974 63.113 62.100 0.065 0.000 1.146 117 T CB -0.051 68.999 68.868 0.303 0.000 0.865 117 T HN 0.053 nan 8.240 nan 0.000 0.435 118 I N 1.201 121.683 120.570 -0.147 0.000 2.394 118 I HA -0.042 4.130 4.170 0.003 0.000 0.251 118 I C 2.357 178.409 176.117 -0.109 0.000 1.136 118 I CA 1.222 62.359 61.300 -0.271 0.000 1.425 118 I CB -0.868 36.745 38.000 -0.644 0.000 1.079 118 I HN 0.279 nan 8.210 nan 0.000 0.425 119 K N 1.246 121.594 120.400 -0.087 0.000 2.097 119 K HA -0.160 4.162 4.320 0.003 0.000 0.205 119 K C 1.851 178.370 176.600 -0.135 0.000 1.050 119 K CA 1.194 57.393 56.287 -0.147 0.000 0.938 119 K CB 0.173 32.441 32.500 -0.386 0.000 0.718 119 K HN 0.339 nan 8.250 nan 0.000 0.442 120 E N -0.002 120.130 120.200 -0.112 0.000 2.107 120 E HA -0.121 4.231 4.350 0.003 0.000 0.191 120 E C 1.983 178.537 176.600 -0.078 0.000 0.982 120 E CA 1.015 57.365 56.400 -0.082 0.000 0.809 120 E CB 0.146 29.818 29.700 -0.047 0.000 0.756 120 E HN 0.067 nan 8.360 nan 0.000 0.459 121 V N 1.470 121.299 119.914 -0.142 0.000 2.295 121 V HA -0.207 3.915 4.120 0.003 0.000 0.246 121 V C 2.458 178.526 176.094 -0.044 0.000 1.049 121 V CA 1.886 64.070 62.300 -0.193 0.000 1.024 121 V CB -0.340 31.284 31.823 -0.332 0.000 0.648 121 V HN 0.297 nan 8.190 nan 0.000 0.447 122 V N -2.044 117.884 119.914 0.022 0.000 3.506 122 V HA 0.464 4.585 4.120 0.003 0.000 0.263 122 V C 1.562 177.721 176.094 0.108 0.000 1.203 122 V CA 0.766 63.124 62.300 0.097 0.000 1.133 122 V CB -0.769 31.159 31.823 0.175 0.000 0.802 122 V HN 0.613 nan 8.190 nan 0.000 0.459 123 G N 1.419 110.264 108.800 0.075 0.000 2.685 123 G HA2 -0.396 3.565 3.960 0.003 0.000 0.329 123 G HA3 -0.396 3.565 3.960 0.003 0.000 0.329 123 G C 1.324 176.299 174.900 0.125 0.000 1.271 123 G CA 1.519 46.654 45.100 0.058 0.000 1.003 123 G HN 1.628 nan 8.290 nan 0.000 0.549 124 A N -0.230 122.653 122.820 0.104 0.000 2.172 124 A HA 0.146 4.467 4.320 0.003 0.000 0.216 124 A C 2.075 179.746 177.584 0.145 0.000 1.154 124 A CA 2.135 54.243 52.037 0.119 0.000 0.701 124 A CB -0.291 18.755 19.000 0.078 0.000 0.789 124 A HN 0.601 nan 8.150 nan 0.000 0.465 125 K N -1.777 118.712 120.400 0.148 0.000 2.487 125 K HA -0.030 4.292 4.320 0.003 0.000 0.192 125 K C -0.119 176.575 176.600 0.156 0.000 1.027 125 K CA -0.357 56.006 56.287 0.126 0.000 1.054 125 K CB 0.027 32.588 32.500 0.102 0.000 0.824 125 K HN 0.629 nan 8.250 nan 0.000 0.510 126 W N 2.732 124.053 121.300 0.036 0.000 2.210 126 W HA -0.047 4.614 4.660 0.002 0.000 0.330 126 W C 0.304 176.850 176.519 0.044 0.000 1.334 126 W CA 0.548 57.917 57.345 0.041 0.000 1.227 126 W CB 0.558 30.033 29.460 0.025 0.000 1.178 126 W HN -0.039 nan 8.180 nan 0.000 0.560 127 S N 2.673 118.021 115.700 -0.587 0.000 2.661 127 S HA 0.361 4.832 4.470 0.003 0.000 0.285 127 S C 0.350 174.425 174.600 -0.875 0.000 1.138 127 S CA -0.832 57.069 58.200 -0.499 0.000 0.855 127 S CB 1.972 65.042 63.200 -0.217 0.000 1.136 127 S HN 0.655 nan 8.310 nan 0.000 0.484 128 E N 0.524 120.435 120.200 -0.481 0.000 2.106 128 E HA -0.170 4.182 4.350 0.003 0.000 0.192 128 E C 1.579 178.005 176.600 -0.290 0.000 0.984 128 E CA 1.321 57.491 56.400 -0.383 0.000 0.806 128 E CB -0.145 29.474 29.700 -0.135 0.000 0.750 128 E HN 0.814 nan 8.360 nan 0.000 0.458 129 E N 0.929 121.002 120.200 -0.211 0.000 2.118 129 E HA -0.214 4.137 4.350 0.003 0.000 0.195 129 E C 1.918 178.438 176.600 -0.134 0.000 0.992 129 E CA 0.764 57.085 56.400 -0.132 0.000 0.804 129 E CB -0.082 29.565 29.700 -0.089 0.000 0.741 129 E HN 0.132 nan 8.360 nan 0.000 0.458 130 L N 0.959 122.055 121.223 -0.212 0.000 2.109 130 L HA -0.071 4.271 4.340 0.003 0.000 0.207 130 L C 1.970 178.832 176.870 -0.013 0.000 1.086 130 L CA 1.912 56.687 54.840 -0.109 0.000 0.760 130 L CB -0.748 41.203 42.059 -0.181 0.000 0.910 130 L HN 0.258 nan 8.230 nan 0.000 0.437 131 N N -1.269 117.291 118.700 -0.234 0.000 2.142 131 N HA -0.228 4.513 4.740 0.003 0.000 0.186 131 N C 1.987 177.559 175.510 0.103 0.000 1.023 131 N CA 1.391 54.456 53.050 0.026 0.000 0.852 131 N CB 0.040 38.516 38.487 -0.020 0.000 0.998 131 N HN 0.505 nan 8.380 nan 0.000 0.424 132 S N 0.307 116.007 115.700 -0.000 0.000 2.368 132 S HA -0.061 4.411 4.470 0.003 0.000 0.225 132 S C 2.110 176.738 174.600 0.048 0.000 1.030 132 S CA 1.271 59.487 58.200 0.026 0.000 0.999 132 S CB -0.369 62.822 63.200 -0.016 0.000 0.844 132 S HN 0.454 nan 8.310 nan 0.000 0.459 133 A N 0.172 123.014 122.820 0.036 0.000 1.877 133 A HA -0.033 4.288 4.320 0.003 0.000 0.216 133 A C 1.883 179.475 177.584 0.013 0.000 1.186 133 A CA 1.432 53.472 52.037 0.005 0.000 0.620 133 A CB -1.297 17.687 19.000 -0.027 0.000 0.822 133 A HN 0.793 nan 8.150 nan 0.000 0.443 134 W N 0.058 121.388 121.300 0.051 0.000 2.467 134 W HA -0.024 4.638 4.660 0.002 0.000 0.275 134 W C 2.547 179.122 176.519 0.094 0.000 1.239 134 W CA 1.604 59.002 57.345 0.088 0.000 1.266 134 W CB -0.461 29.069 29.460 0.116 0.000 1.112 134 W HN 0.234 nan 8.180 nan 0.000 0.576 135 T N 0.648 115.384 114.554 0.304 0.000 2.770 135 T HA -0.150 4.201 4.350 0.003 0.000 0.263 135 T C 1.759 176.561 174.700 0.169 0.000 1.039 135 T CA 1.480 63.713 62.100 0.221 0.000 1.142 135 T CB -0.349 68.615 68.868 0.160 0.000 0.868 135 T HN 0.005 nan 8.240 nan 0.000 0.435 136 I N 1.439 122.068 120.570 0.099 0.000 2.179 136 I HA -0.186 3.986 4.170 0.003 0.000 0.242 136 I C 2.916 179.048 176.117 0.024 0.000 1.088 136 I CA 1.223 62.549 61.300 0.045 0.000 1.357 136 I CB -0.496 37.505 38.000 0.002 0.000 1.051 136 I HN 0.179 nan 8.210 nan 0.000 0.409 137 A N -0.102 122.716 122.820 -0.003 0.000 1.933 137 A HA -0.268 4.054 4.320 0.003 0.000 0.218 137 A C 2.288 179.880 177.584 0.013 0.000 1.175 137 A CA 1.485 53.481 52.037 -0.069 0.000 0.628 137 A CB -0.942 17.931 19.000 -0.211 0.000 0.814 137 A HN 0.529 nan 8.150 nan 0.000 0.444 138 Y N 0.691 121.010 120.300 0.031 0.000 2.153 138 Y HA -0.177 4.374 4.550 0.002 0.000 0.289 138 Y C 2.037 177.954 175.900 0.028 0.000 1.127 138 Y CA 1.911 60.045 58.100 0.056 0.000 1.131 138 Y CB -0.114 38.412 38.460 0.111 0.000 0.995 138 Y HN 0.321 nan 8.280 nan 0.000 0.505 139 D N 0.110 120.640 120.400 0.218 0.000 2.104 139 D HA -0.183 4.458 4.640 0.003 0.000 0.194 139 D C 2.028 178.309 176.300 -0.032 0.000 0.994 139 D CA 1.669 55.737 54.000 0.113 0.000 0.830 139 D CB -0.178 40.684 40.800 0.104 0.000 0.959 139 D HN 0.426 nan 8.370 nan 0.000 0.452 140 E N 0.114 120.287 120.200 -0.044 0.000 2.077 140 E HA -0.136 4.216 4.350 0.003 0.000 0.193 140 E C 2.226 178.741 176.600 -0.141 0.000 0.989 140 E CA 0.261 56.609 56.400 -0.086 0.000 0.800 140 E CB -0.405 29.247 29.700 -0.080 0.000 0.746 140 E HN 0.237 nan 8.360 nan 0.000 0.452 141 L N 0.743 121.858 121.223 -0.179 0.000 2.156 141 L HA 0.007 4.349 4.340 0.003 0.000 0.208 141 L C 2.123 178.820 176.870 -0.289 0.000 1.095 141 L CA 1.655 56.361 54.840 -0.223 0.000 0.770 141 L CB -0.555 41.365 42.059 -0.232 0.000 0.914 141 L HN 0.028 nan 8.230 nan 0.000 0.439 142 A N -0.481 122.096 122.820 -0.406 0.000 1.929 142 A HA -0.109 4.212 4.320 0.003 0.000 0.216 142 A C 2.241 179.586 177.584 -0.398 0.000 1.176 142 A CA 1.612 53.372 52.037 -0.461 0.000 0.628 142 A CB -0.720 17.994 19.000 -0.476 0.000 0.816 142 A HN 0.464 nan 8.150 nan 0.000 0.444 143 I N -0.236 120.177 120.570 -0.262 0.000 2.163 143 I HA -0.253 3.919 4.170 0.003 0.000 0.243 143 I C 2.332 178.328 176.117 -0.202 0.000 1.085 143 I CA 1.350 62.524 61.300 -0.209 0.000 1.347 143 I CB -0.353 37.568 38.000 -0.132 0.000 1.044 143 I HN 0.168 nan 8.210 nan 0.000 0.408 144 V N 1.060 120.865 119.914 -0.181 0.000 2.295 144 V HA -0.275 3.847 4.120 0.003 0.000 0.246 144 V C 2.269 178.279 176.094 -0.141 0.000 1.049 144 V CA 1.884 64.099 62.300 -0.141 0.000 1.024 144 V CB -0.436 31.316 31.823 -0.119 0.000 0.648 144 V HN 0.337 nan 8.190 nan 0.000 0.447 145 I N -0.517 119.952 120.570 -0.169 0.000 2.315 145 I HA -0.216 3.956 4.170 0.003 0.000 0.248 145 I C 2.510 178.525 176.117 -0.169 0.000 1.117 145 I CA 1.464 62.693 61.300 -0.119 0.000 1.404 145 I CB -0.353 37.610 38.000 -0.062 0.000 1.071 145 I HN 0.246 nan 8.210 nan 0.000 0.419 146 K N 0.783 120.959 120.400 -0.372 0.000 2.148 146 K HA -0.192 4.130 4.320 0.003 0.000 0.204 146 K C 2.155 178.639 176.600 -0.192 0.000 1.050 146 K CA 1.064 57.121 56.287 -0.384 0.000 0.942 146 K CB -0.044 32.114 32.500 -0.572 0.000 0.724 146 K HN 0.159 nan 8.250 nan 0.000 0.446 147 K N 0.960 121.262 120.400 -0.163 0.000 2.057 147 K HA -0.155 4.166 4.320 0.003 0.000 0.207 147 K C 1.541 178.106 176.600 -0.057 0.000 1.049 147 K CA 1.331 57.557 56.287 -0.101 0.000 0.931 147 K CB 0.206 32.650 32.500 -0.094 0.000 0.714 147 K HN 0.020 nan 8.250 nan 0.000 0.440 148 E N 0.326 120.499 120.200 -0.046 0.000 2.268 148 E HA -0.146 4.205 4.350 0.003 0.000 0.195 148 E C 1.905 178.522 176.600 0.027 0.000 0.995 148 E CA 0.957 57.356 56.400 -0.003 0.000 0.836 148 E CB -0.077 29.631 29.700 0.013 0.000 0.763 148 E HN 0.467 nan 8.360 nan 0.000 0.491 149 M N 0.465 120.082 119.600 0.029 0.000 2.156 149 M HA -0.112 4.369 4.480 0.003 0.000 0.264 149 M C 1.471 177.798 176.300 0.045 0.000 1.067 149 M CA 1.170 56.511 55.300 0.069 0.000 1.131 149 M CB -0.066 32.589 32.600 0.092 0.000 1.368 149 M HN -0.131 nan 8.290 nan 0.000 0.416 150 D N 0.731 121.139 120.400 0.013 0.000 2.178 150 D HA -0.143 4.498 4.640 0.003 0.000 0.201 150 D C 1.251 177.557 176.300 0.009 0.000 0.980 150 D CA 1.243 55.247 54.000 0.007 0.000 0.842 150 D CB -0.284 40.506 40.800 -0.017 0.000 0.948 150 D HN 0.314 nan 8.370 nan 0.000 0.472 151 D N -0.592 119.812 120.400 0.007 0.000 2.317 151 D HA 0.051 4.693 4.640 0.003 0.000 0.211 151 D C 1.623 177.934 176.300 0.019 0.000 0.966 151 D CA 0.720 54.725 54.000 0.008 0.000 0.876 151 D CB -0.030 40.770 40.800 0.001 0.000 0.927 151 D HN 0.156 nan 8.370 nan 0.000 0.519 152 A N 0.026 122.864 122.820 0.030 0.000 2.218 152 A HA 0.494 4.815 4.320 0.003 0.000 0.209 152 A C 1.275 178.878 177.584 0.032 0.000 1.168 152 A CA 0.390 52.448 52.037 0.035 0.000 0.804 152 A CB -0.085 18.946 19.000 0.051 0.000 0.834 152 A HN 0.212 nan 8.150 nan 0.000 0.482 153 A N 0.000 122.839 122.820 0.031 0.000 2.254 153 A HA 0.000 4.322 4.320 0.003 0.000 0.244 153 A CA 0.000 52.054 52.037 0.029 0.000 0.836 153 A CB 0.000 19.020 19.000 0.033 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486