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 187l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.785 176.300 -0.858 0.000 1.140 1 M CA 0.000 54.785 55.300 -0.859 0.000 0.988 1 M CB 0.000 31.735 32.600 -1.442 0.000 1.302 2 N N 2.163 120.445 118.700 -0.697 0.000 3.039 2 N HA 0.496 5.235 4.740 -0.001 0.000 0.257 2 N C -0.091 175.278 175.510 -0.236 0.000 1.497 2 N CA -0.755 52.110 53.050 -0.308 0.000 0.861 2 N CB 0.310 38.768 38.487 -0.049 0.000 1.479 2 N HN 0.586 nan 8.380 nan 0.000 0.547 3 I N -0.356 120.181 120.570 -0.055 0.000 2.248 3 I HA -0.078 4.091 4.170 -0.001 0.000 0.248 3 I C 1.078 177.041 176.117 -0.256 0.000 1.107 3 I CA 1.496 62.696 61.300 -0.165 0.000 1.373 3 I CB -0.577 37.273 38.000 -0.250 0.000 1.055 3 I HN 0.619 nan 8.210 nan 0.000 0.418 4 F N 0.762 120.634 119.950 -0.130 0.000 2.163 4 F HA -0.113 4.413 4.527 -0.001 0.000 0.297 4 F C 2.480 178.321 175.800 0.069 0.000 1.094 4 F CA 1.567 59.528 58.000 -0.065 0.000 1.290 4 F CB -0.624 38.303 39.000 -0.122 0.000 1.017 4 F HN 0.118 nan 8.300 nan 0.000 0.483 5 E N -0.248 120.018 120.200 0.110 0.000 2.152 5 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 5 E C 2.195 178.751 176.600 -0.072 0.000 0.983 5 E CA 0.998 57.398 56.400 0.001 0.000 0.818 5 E CB -0.233 29.392 29.700 -0.125 0.000 0.758 5 E HN 0.418 nan 8.360 nan 0.000 0.467 6 M N 0.657 120.140 119.600 -0.194 0.000 2.099 6 M HA -0.146 4.333 4.480 -0.001 0.000 0.262 6 M C 2.086 178.330 176.300 -0.093 0.000 1.067 6 M CA 1.419 56.538 55.300 -0.302 0.000 1.124 6 M CB 0.061 32.424 32.600 -0.395 0.000 1.353 6 M HN 0.130 nan 8.290 nan 0.000 0.410 7 L N -0.279 120.908 121.223 -0.061 0.000 2.141 7 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 7 L C 2.578 179.423 176.870 -0.042 0.000 1.094 7 L CA 1.049 55.852 54.840 -0.062 0.000 0.763 7 L CB -0.506 41.450 42.059 -0.172 0.000 0.908 7 L HN 0.341 nan 8.230 nan 0.000 0.437 8 R N 0.585 121.097 120.500 0.020 0.000 2.120 8 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 8 R C 2.043 178.329 176.300 -0.024 0.000 1.123 8 R CA 1.415 57.471 56.100 -0.074 0.000 0.975 8 R CB -0.277 30.020 30.300 -0.004 0.000 0.866 8 R HN 0.280 nan 8.270 nan 0.000 0.446 9 I N 0.373 120.968 120.570 0.041 0.000 2.286 9 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 9 I C 1.381 177.552 176.117 0.090 0.000 1.104 9 I CA 1.257 62.606 61.300 0.082 0.000 1.397 9 I CB -0.178 37.931 38.000 0.182 0.000 1.072 9 I HN 0.183 nan 8.210 nan 0.000 0.417 10 D N 0.425 120.902 120.400 0.129 0.000 2.183 10 D HA -0.121 4.518 4.640 -0.001 0.000 0.203 10 D C 1.965 178.316 176.300 0.085 0.000 0.969 10 D CA 1.047 55.124 54.000 0.129 0.000 0.842 10 D CB 0.018 40.930 40.800 0.186 0.000 0.957 10 D HN 0.349 nan 8.370 nan 0.000 0.484 11 E N -0.102 120.125 120.200 0.045 0.000 2.431 11 E HA 0.238 4.587 4.350 -0.001 0.000 0.200 11 E C 1.339 177.947 176.600 0.014 0.000 0.995 11 E CA 0.382 56.820 56.400 0.064 0.000 0.915 11 E CB 0.981 30.730 29.700 0.081 0.000 0.930 11 E HN 0.167 nan 8.360 nan 0.000 0.496 12 G N 1.819 110.597 108.800 -0.037 0.000 2.750 12 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.228 12 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.228 12 G C -0.853 173.990 174.900 -0.095 0.000 1.367 12 G CA -0.103 44.955 45.100 -0.070 0.000 0.871 12 G HN 0.204 nan 8.290 nan 0.000 0.560 13 L N -0.388 120.774 121.223 -0.101 0.000 2.476 13 L HA 0.873 5.212 4.340 -0.001 0.000 0.269 13 L C -0.210 176.606 176.870 -0.089 0.000 0.965 13 L CA -0.629 54.162 54.840 -0.082 0.000 0.845 13 L CB 1.741 43.757 42.059 -0.072 0.000 1.259 13 L HN 0.799 nan 8.230 nan 0.000 0.403 14 R N 5.420 125.887 120.500 -0.055 0.000 2.532 14 R HA 0.487 4.826 4.340 -0.001 0.000 0.297 14 R C -0.051 176.297 176.300 0.080 0.000 0.984 14 R CA -0.685 55.383 56.100 -0.054 0.000 0.884 14 R CB 1.876 32.010 30.300 -0.277 0.000 1.182 14 R HN 0.731 nan 8.270 nan 0.000 0.442 15 L N 1.552 122.808 121.223 0.055 0.000 2.592 15 L HA 0.179 4.518 4.340 -0.001 0.000 0.227 15 L C 0.424 177.347 176.870 0.089 0.000 1.127 15 L CA 0.388 55.270 54.840 0.069 0.000 0.884 15 L CB -0.143 41.938 42.059 0.037 0.000 1.065 15 L HN 0.359 nan 8.230 nan 0.000 0.457 16 K N 0.692 121.165 120.400 0.121 0.000 2.375 16 K HA 0.439 4.758 4.320 -0.001 0.000 0.249 16 K C -0.293 176.438 176.600 0.218 0.000 0.942 16 K CA -0.594 55.770 56.287 0.128 0.000 0.806 16 K CB 1.542 34.097 32.500 0.093 0.000 1.227 16 K HN -0.119 nan 8.250 nan 0.000 0.430 17 I N 5.090 125.755 120.570 0.159 0.000 2.919 17 I HA -0.055 4.114 4.170 -0.001 0.000 0.303 17 I C -0.210 176.074 176.117 0.279 0.000 1.221 17 I CA 0.661 62.060 61.300 0.164 0.000 1.444 17 I CB -0.252 37.779 38.000 0.052 0.000 1.331 17 I HN 0.668 nan 8.210 nan 0.000 0.572 18 Y N 4.522 124.927 120.300 0.175 0.000 2.677 18 Y HA 0.633 5.182 4.550 -0.001 0.000 0.334 18 Y C -1.208 174.789 175.900 0.162 0.000 1.154 18 Y CA -1.649 56.543 58.100 0.154 0.000 1.070 18 Y CB 0.931 39.444 38.460 0.088 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.475 19 K N 2.342 122.827 120.400 0.142 0.000 2.185 19 K HA 0.211 4.530 4.320 -0.001 0.000 0.269 19 K C -0.847 175.791 176.600 0.062 0.000 0.987 19 K CA -0.804 55.449 56.287 -0.056 0.000 0.865 19 K CB 1.248 33.671 32.500 -0.128 0.000 1.090 19 K HN 0.857 nan 8.250 nan 0.000 0.450 20 D N 0.913 121.280 120.400 -0.054 0.000 2.356 20 D HA -0.088 4.551 4.640 -0.001 0.000 0.258 20 D C 1.162 177.470 176.300 0.014 0.000 1.279 20 D CA -0.073 53.965 54.000 0.063 0.000 1.016 20 D CB 0.088 40.922 40.800 0.058 0.000 1.107 20 D HN 0.566 nan 8.370 nan 0.000 0.544 21 T N -3.040 111.537 114.554 0.037 0.000 2.929 21 T HA -0.128 4.221 4.350 -0.001 0.000 0.271 21 T C 1.088 175.738 174.700 -0.085 0.000 1.085 21 T CA 0.935 63.034 62.100 -0.002 0.000 1.125 21 T CB -0.224 68.664 68.868 0.033 0.000 0.874 21 T HN 0.426 nan 8.240 nan 0.000 0.494 22 E N 0.822 120.917 120.200 -0.174 0.000 2.474 22 E HA 0.250 4.599 4.350 -0.001 0.000 0.195 22 E C 1.561 177.777 176.600 -0.641 0.000 1.039 22 E CA 0.532 56.704 56.400 -0.381 0.000 0.881 22 E CB 0.263 29.713 29.700 -0.417 0.000 0.970 22 E HN 0.736 nan 8.360 nan 0.000 0.486 23 G N 1.311 109.832 108.800 -0.465 0.000 2.131 23 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.223 23 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.223 23 G C -0.354 174.267 174.900 -0.466 0.000 0.990 23 G CA -0.146 44.705 45.100 -0.415 0.000 0.671 23 G HN 0.119 nan 8.290 nan 0.000 0.521 24 Y N -0.269 119.908 120.300 -0.205 0.000 2.334 24 Y HA 0.624 5.173 4.550 -0.001 0.000 0.328 24 Y C 0.723 176.464 175.900 -0.264 0.000 1.130 24 Y CA -2.041 55.916 58.100 -0.238 0.000 1.163 24 Y CB 0.493 38.877 38.460 -0.125 0.000 1.207 24 Y HN 0.162 nan 8.280 nan 0.000 0.471 25 Y N 1.687 122.032 120.300 0.075 0.000 2.650 25 Y HA 0.209 4.758 4.550 -0.001 0.000 0.331 25 Y C 0.708 176.517 175.900 -0.152 0.000 1.165 25 Y CA 0.255 58.318 58.100 -0.061 0.000 1.473 25 Y CB -0.004 38.442 38.460 -0.023 0.000 1.224 25 Y HN 0.527 nan 8.280 nan 0.000 0.533 26 T N 4.529 118.968 114.554 -0.191 0.000 2.865 26 T HA 0.738 5.088 4.350 -0.001 0.000 0.294 26 T C -1.181 173.299 174.700 -0.368 0.000 1.119 26 T CA -0.723 61.167 62.100 -0.349 0.000 1.007 26 T CB 2.121 70.605 68.868 -0.639 0.000 1.225 26 T HN 0.510 nan 8.240 nan 0.000 0.515 27 I N -0.749 119.792 120.570 -0.048 0.000 3.181 27 I HA 0.564 4.733 4.170 -0.001 0.000 0.311 27 I C 0.648 176.956 176.117 0.318 0.000 1.287 27 I CA 0.314 61.738 61.300 0.206 0.000 0.958 27 I CB 1.559 39.655 38.000 0.160 0.000 1.294 27 I HN 0.887 nan 8.210 nan 0.000 0.467 28 G N 4.108 113.085 108.800 0.295 0.000 2.596 28 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.304 28 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.304 28 G C -0.013 174.987 174.900 0.167 0.000 1.189 28 G CA 0.511 45.722 45.100 0.186 0.000 0.986 28 G HN 0.739 nan 8.290 nan 0.000 0.548 29 I N 2.713 123.342 120.570 0.098 0.000 2.325 29 I HA 0.481 4.650 4.170 -0.001 0.000 0.285 29 I C 1.383 177.622 176.117 0.204 0.000 1.128 29 I CA 0.786 62.064 61.300 -0.037 0.000 1.261 29 I CB 0.246 37.896 38.000 -0.584 0.000 1.529 29 I HN 1.725 nan 8.210 nan 0.000 0.557 30 G N 2.545 111.533 108.800 0.314 0.000 2.198 30 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.260 30 G C 0.169 175.220 174.900 0.252 0.000 1.025 30 G CA 0.007 45.325 45.100 0.363 0.000 0.769 30 G HN 0.729 nan 8.290 nan 0.000 0.507 31 H N -0.287 118.873 119.070 0.149 0.000 3.004 31 H HA 0.518 5.073 4.556 -0.001 0.000 0.267 31 H C 0.713 176.035 175.328 -0.010 0.000 1.165 31 H CA -0.723 55.357 56.048 0.054 0.000 1.450 31 H CB 0.326 30.143 29.762 0.091 0.000 1.488 31 H HN 0.410 nan 8.280 nan 0.000 0.478 32 L N 5.422 126.378 121.223 -0.445 0.000 2.455 32 L HA 0.079 4.418 4.340 -0.001 0.000 0.272 32 L C -0.172 176.498 176.870 -0.333 0.000 1.174 32 L CA 0.443 55.102 54.840 -0.302 0.000 0.869 32 L CB 0.360 42.271 42.059 -0.246 0.000 1.130 32 L HN 0.852 nan 8.230 nan 0.000 0.474 33 L N 3.011 124.162 121.223 -0.121 0.000 2.286 33 L HA 0.275 4.614 4.340 -0.001 0.000 0.203 33 L C 0.768 177.610 176.870 -0.046 0.000 1.068 33 L CA 0.711 55.528 54.840 -0.037 0.000 0.811 33 L CB 0.005 42.093 42.059 0.049 0.000 0.989 33 L HN 0.809 nan 8.230 nan 0.000 0.467 34 T N -1.804 112.731 114.554 -0.032 0.000 2.893 34 T HA 0.204 4.553 4.350 -0.001 0.000 0.337 34 T C -0.446 174.189 174.700 -0.108 0.000 1.587 34 T CA -0.625 61.442 62.100 -0.054 0.000 1.066 34 T CB 1.549 70.426 68.868 0.015 0.000 1.414 34 T HN -0.029 nan 8.240 nan 0.000 0.488 35 K N 1.176 121.427 120.400 -0.248 0.000 2.404 35 K HA 0.216 4.535 4.320 -0.001 0.000 0.194 35 K C 0.965 177.524 176.600 -0.068 0.000 1.023 35 K CA -0.040 55.977 56.287 -0.450 0.000 1.094 35 K CB 0.355 32.438 32.500 -0.695 0.000 0.841 35 K HN 0.510 nan 8.250 nan 0.000 0.523 36 S N 1.360 117.070 115.700 0.015 0.000 2.585 36 S HA 0.139 4.608 4.470 -0.001 0.000 0.273 36 S C -1.907 172.807 174.600 0.190 0.000 1.339 36 S CA -1.278 56.972 58.200 0.085 0.000 1.028 36 S CB 0.752 63.990 63.200 0.063 0.000 0.906 36 S HN -0.099 nan 8.310 nan 0.000 0.528 37 P HA 0.149 nan 4.420 nan 0.000 0.249 37 P C -0.032 177.458 177.300 0.316 0.000 1.229 37 P CA 0.137 63.356 63.100 0.198 0.000 0.788 37 P CB 0.028 31.794 31.700 0.110 0.000 1.072 38 S N 0.518 116.363 115.700 0.242 0.000 2.465 38 S HA 0.188 4.657 4.470 -0.001 0.000 0.279 38 S C 1.038 175.640 174.600 0.004 0.000 1.201 38 S CA -0.653 57.628 58.200 0.135 0.000 1.053 38 S CB 0.107 63.341 63.200 0.057 0.000 0.953 38 S HN -0.137 nan 8.310 nan 0.000 0.488 39 L N 6.090 127.236 121.223 -0.128 0.000 2.131 39 L HA -0.000 4.339 4.340 -0.001 0.000 0.210 39 L C 1.870 178.569 176.870 -0.285 0.000 1.092 39 L CA 1.770 56.326 54.840 -0.473 0.000 0.759 39 L CB -0.684 41.181 42.059 -0.323 0.000 0.903 39 L HN 0.703 nan 8.230 nan 0.000 0.435 40 N N -0.020 118.598 118.700 -0.136 0.000 2.171 40 N HA -0.103 4.636 4.740 -0.001 0.000 0.184 40 N C 1.837 177.299 175.510 -0.080 0.000 1.021 40 N CA 1.362 54.358 53.050 -0.090 0.000 0.854 40 N CB -0.270 38.189 38.487 -0.047 0.000 0.994 40 N HN 0.482 nan 8.380 nan 0.000 0.426 41 A N 1.466 124.248 122.820 -0.063 0.000 1.908 41 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 41 A C 2.427 179.976 177.584 -0.058 0.000 1.181 41 A CA 1.929 53.944 52.037 -0.038 0.000 0.627 41 A CB -0.735 18.264 19.000 -0.003 0.000 0.818 41 A HN 0.330 nan 8.150 nan 0.000 0.445 42 A N -0.398 122.347 122.820 -0.125 0.000 1.902 42 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 42 A C 2.110 179.626 177.584 -0.113 0.000 1.181 42 A CA 1.893 53.844 52.037 -0.144 0.000 0.623 42 A CB -0.400 18.381 19.000 -0.364 0.000 0.818 42 A HN 0.523 nan 8.150 nan 0.000 0.443 43 K N -0.300 120.020 120.400 -0.133 0.000 2.148 43 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 43 K C 2.414 178.987 176.600 -0.045 0.000 1.050 43 K CA 1.242 57.480 56.287 -0.081 0.000 0.942 43 K CB -0.132 32.320 32.500 -0.079 0.000 0.724 43 K HN 0.502 nan 8.250 nan 0.000 0.446 44 S N 0.890 116.564 115.700 -0.043 0.000 2.368 44 S HA -0.136 4.333 4.470 -0.001 0.000 0.224 44 S C 1.789 176.382 174.600 -0.012 0.000 1.029 44 S CA 1.057 59.243 58.200 -0.024 0.000 0.988 44 S CB -0.082 63.105 63.200 -0.021 0.000 0.838 44 S HN 0.171 nan 8.310 nan 0.000 0.462 45 E N 0.945 121.140 120.200 -0.009 0.000 2.110 45 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 45 E C 2.063 178.677 176.600 0.024 0.000 0.988 45 E CA 0.878 57.285 56.400 0.010 0.000 0.804 45 E CB -0.614 29.096 29.700 0.016 0.000 0.745 45 E HN 0.525 nan 8.360 nan 0.000 0.458 46 L N 1.782 123.014 121.223 0.015 0.000 2.046 46 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 46 L C 1.485 178.360 176.870 0.008 0.000 1.077 46 L CA 1.910 56.763 54.840 0.022 0.000 0.747 46 L CB -0.410 41.657 42.059 0.013 0.000 0.896 46 L HN -0.098 nan 8.230 nan 0.000 0.432 47 D N -0.401 119.998 120.400 -0.000 0.000 2.144 47 D HA -0.203 4.436 4.640 -0.001 0.000 0.200 47 D C 2.101 178.400 176.300 -0.001 0.000 0.978 47 D CA 1.292 55.290 54.000 -0.003 0.000 0.833 47 D CB -0.047 40.749 40.800 -0.006 0.000 0.961 47 D HN 0.439 nan 8.370 nan 0.000 0.470 48 K N 0.750 121.152 120.400 0.002 0.000 2.148 48 K HA -0.046 4.273 4.320 -0.001 0.000 0.204 48 K C 1.887 178.491 176.600 0.006 0.000 1.050 48 K CA 1.192 57.482 56.287 0.004 0.000 0.942 48 K CB 0.056 32.560 32.500 0.007 0.000 0.724 48 K HN 0.011 nan 8.250 nan 0.000 0.446 49 A N 0.807 123.632 122.820 0.008 0.000 1.930 49 A HA -0.017 4.302 4.320 -0.001 0.000 0.215 49 A C 1.885 179.454 177.584 -0.025 0.000 1.176 49 A CA 0.875 52.908 52.037 -0.005 0.000 0.632 49 A CB -0.182 18.814 19.000 -0.007 0.000 0.819 49 A HN 0.279 nan 8.150 nan 0.000 0.445 50 I N -1.217 119.341 120.570 -0.020 0.000 2.852 50 I HA 0.122 4.291 4.170 -0.001 0.000 0.264 50 I C 1.711 177.822 176.117 -0.009 0.000 1.179 50 I CA 1.250 62.539 61.300 -0.018 0.000 1.480 50 I CB -1.492 36.501 38.000 -0.012 0.000 1.111 50 I HN 0.504 nan 8.210 nan 0.000 0.441 51 G N 2.946 111.743 108.800 -0.006 0.000 2.204 51 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.244 51 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.244 51 G C 0.331 175.229 174.900 -0.003 0.000 1.062 51 G CA 0.488 45.586 45.100 -0.004 0.000 0.798 51 G HN 0.640 nan 8.290 nan 0.000 0.496 52 R N -1.933 118.565 120.500 -0.003 0.000 2.728 52 R HA 0.427 4.766 4.340 -0.001 0.000 0.274 52 R C -1.207 175.091 176.300 -0.003 0.000 1.032 52 R CA -0.795 55.303 56.100 -0.002 0.000 0.866 52 R CB 0.114 30.413 30.300 -0.002 0.000 1.263 52 R HN 0.045 nan 8.270 nan 0.000 0.475 53 N N 0.755 119.453 118.700 -0.003 0.000 2.448 53 N HA 0.035 4.774 4.740 -0.001 0.000 0.250 53 N C 0.786 176.295 175.510 -0.003 0.000 1.136 53 N CA 0.313 53.360 53.050 -0.004 0.000 0.953 53 N CB 1.204 39.689 38.487 -0.004 0.000 1.251 53 N HN 0.651 nan 8.380 nan 0.000 0.502 54 T N 0.268 114.820 114.554 -0.003 0.000 3.035 54 T HA 0.010 4.360 4.350 -0.001 0.000 0.259 54 T C 0.966 175.666 174.700 -0.000 0.000 1.078 54 T CA 0.214 62.315 62.100 0.000 0.000 1.132 54 T CB -0.088 68.782 68.868 0.003 0.000 0.900 54 T HN 0.529 nan 8.240 nan 0.000 0.480 55 N N 0.727 119.424 118.700 -0.005 0.000 2.776 55 N HA -0.151 4.588 4.740 -0.001 0.000 0.250 55 N C 0.932 176.439 175.510 -0.005 0.000 1.112 55 N CA 1.482 54.528 53.050 -0.007 0.000 0.733 55 N CB -1.585 36.901 38.487 -0.003 0.000 1.097 55 N HN 1.180 nan 8.380 nan 0.000 0.558 56 G N -2.934 105.862 108.800 -0.007 0.000 2.179 56 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.260 56 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.260 56 G C -0.084 174.831 174.900 0.024 0.000 0.977 56 G CA 0.463 45.563 45.100 -0.001 0.000 0.641 56 G HN 0.940 nan 8.290 nan 0.000 0.533 57 V N 1.615 121.542 119.914 0.022 0.000 2.735 57 V HA 0.824 4.944 4.120 -0.001 0.000 0.310 57 V C 0.425 176.535 176.094 0.027 0.000 1.061 57 V CA -0.428 61.891 62.300 0.031 0.000 0.913 57 V CB 1.978 33.815 31.823 0.024 0.000 1.005 57 V HN 0.771 nan 8.190 nan 0.000 0.428 58 I N 0.344 120.934 120.570 0.034 0.000 3.145 58 I HA 0.882 5.051 4.170 -0.001 0.000 0.313 58 I C 0.151 176.284 176.117 0.026 0.000 1.122 58 I CA -0.654 60.662 61.300 0.027 0.000 0.987 58 I CB 2.520 40.538 38.000 0.030 0.000 1.236 58 I HN 0.667 nan 8.210 nan 0.000 0.453 59 T N -0.859 113.707 114.554 0.020 0.000 2.881 59 T HA 0.322 4.672 4.350 -0.001 0.000 0.278 59 T C 0.752 175.465 174.700 0.022 0.000 0.982 59 T CA -0.375 61.736 62.100 0.018 0.000 0.989 59 T CB 1.780 70.656 68.868 0.013 0.000 1.058 59 T HN 0.893 nan 8.240 nan 0.000 0.529 60 K N 0.260 120.672 120.400 0.019 0.000 2.063 60 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 60 K C 1.601 178.218 176.600 0.029 0.000 1.048 60 K CA 1.866 58.166 56.287 0.022 0.000 0.928 60 K CB -0.433 32.075 32.500 0.014 0.000 0.713 60 K HN 0.619 nan 8.250 nan 0.000 0.442 61 D N 0.608 121.022 120.400 0.022 0.000 2.097 61 D HA -0.152 4.487 4.640 -0.001 0.000 0.195 61 D C 1.704 178.022 176.300 0.030 0.000 0.989 61 D CA 1.314 55.328 54.000 0.023 0.000 0.827 61 D CB -0.107 40.700 40.800 0.013 0.000 0.966 61 D HN 0.410 nan 8.370 nan 0.000 0.456 62 E N 0.608 120.823 120.200 0.025 0.000 2.110 62 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 62 E C 2.107 178.727 176.600 0.034 0.000 0.988 62 E CA 0.924 57.337 56.400 0.021 0.000 0.804 62 E CB -0.036 29.672 29.700 0.012 0.000 0.745 62 E HN 0.188 nan 8.360 nan 0.000 0.458 63 A N 1.415 124.263 122.820 0.047 0.000 1.902 63 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 63 A C 1.922 179.582 177.584 0.127 0.000 1.181 63 A CA 1.557 53.636 52.037 0.071 0.000 0.623 63 A CB -0.412 18.623 19.000 0.059 0.000 0.818 63 A HN 0.153 nan 8.150 nan 0.000 0.443 64 E N -0.790 119.486 120.200 0.126 0.000 2.204 64 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 64 E C 2.019 178.732 176.600 0.188 0.000 0.989 64 E CA 1.199 57.718 56.400 0.200 0.000 0.824 64 E CB -0.042 29.735 29.700 0.128 0.000 0.756 64 E HN 0.667 nan 8.360 nan 0.000 0.477 65 K N 0.804 121.269 120.400 0.109 0.000 2.062 65 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 65 K C 2.002 178.660 176.600 0.097 0.000 1.051 65 K CA 0.673 57.007 56.287 0.078 0.000 0.941 65 K CB 0.048 32.569 32.500 0.034 0.000 0.719 65 K HN 0.049 nan 8.250 nan 0.000 0.440 66 L N 0.295 121.564 121.223 0.075 0.000 2.042 66 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 66 L C 2.427 179.447 176.870 0.249 0.000 1.076 66 L CA 1.063 55.921 54.840 0.029 0.000 0.749 66 L CB -0.578 41.383 42.059 -0.163 0.000 0.893 66 L HN 0.223 nan 8.230 nan 0.000 0.432 67 F N 1.521 121.563 119.950 0.155 0.000 2.095 67 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 67 F C 2.490 178.480 175.800 0.316 0.000 1.104 67 F CA 1.479 59.644 58.000 0.275 0.000 1.232 67 F CB -0.623 38.528 39.000 0.251 0.000 0.987 67 F HN 0.127 nan 8.300 nan 0.000 0.475 68 N N 0.420 119.274 118.700 0.258 0.000 2.166 68 N HA -0.190 4.549 4.740 -0.001 0.000 0.186 68 N C 1.843 177.439 175.510 0.144 0.000 1.019 68 N CA 1.503 54.654 53.050 0.169 0.000 0.856 68 N CB -0.465 38.071 38.487 0.083 0.000 0.993 68 N HN 0.539 nan 8.380 nan 0.000 0.426 69 Q N 0.328 120.211 119.800 0.139 0.000 2.119 69 Q HA -0.093 4.246 4.340 -0.001 0.000 0.201 69 Q C 1.046 177.123 176.000 0.128 0.000 0.972 69 Q CA 0.950 56.817 55.803 0.107 0.000 0.847 69 Q CB 0.023 28.811 28.738 0.082 0.000 0.903 69 Q HN 0.302 nan 8.270 nan 0.000 0.433 70 D N -0.035 120.491 120.400 0.210 0.000 2.144 70 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 70 D C 1.952 178.390 176.300 0.231 0.000 0.978 70 D CA 0.752 54.892 54.000 0.233 0.000 0.833 70 D CB 0.016 41.045 40.800 0.382 0.000 0.961 70 D HN 0.027 nan 8.370 nan 0.000 0.470 71 V N 0.975 120.991 119.914 0.170 0.000 2.307 71 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 71 V C 2.133 178.215 176.094 -0.020 0.000 1.045 71 V CA 1.637 63.924 62.300 -0.021 0.000 1.024 71 V CB -0.380 31.143 31.823 -0.501 0.000 0.651 71 V HN 0.071 nan 8.190 nan 0.000 0.449 72 D N 0.424 120.835 120.400 0.018 0.000 2.116 72 D HA -0.189 4.451 4.640 -0.001 0.000 0.193 72 D C 2.137 178.442 176.300 0.008 0.000 0.998 72 D CA 1.803 55.816 54.000 0.021 0.000 0.836 72 D CB -0.185 40.642 40.800 0.046 0.000 0.951 72 D HN 0.371 nan 8.370 nan 0.000 0.449 73 A N 0.363 123.197 122.820 0.024 0.000 1.933 73 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 73 A C 2.360 179.935 177.584 -0.015 0.000 1.175 73 A CA 2.366 54.406 52.037 0.006 0.000 0.628 73 A CB -0.947 18.062 19.000 0.015 0.000 0.814 73 A HN 0.314 nan 8.150 nan 0.000 0.444 74 A N -0.553 122.269 122.820 0.003 0.000 1.877 74 A HA 0.005 4.324 4.320 -0.001 0.000 0.216 74 A C 2.241 179.780 177.584 -0.076 0.000 1.186 74 A CA 1.767 53.796 52.037 -0.012 0.000 0.620 74 A CB -0.976 18.067 19.000 0.071 0.000 0.822 74 A HN 0.375 nan 8.150 nan 0.000 0.443 75 V N -0.154 119.707 119.914 -0.089 0.000 2.255 75 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 75 V C 2.647 178.636 176.094 -0.175 0.000 1.051 75 V CA 2.419 64.618 62.300 -0.168 0.000 1.018 75 V CB -0.781 30.980 31.823 -0.104 0.000 0.641 75 V HN 0.537 nan 8.190 nan 0.000 0.445 76 R N -0.126 120.315 120.500 -0.097 0.000 2.120 76 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 76 R C 2.401 178.650 176.300 -0.086 0.000 1.123 76 R CA 1.301 57.353 56.100 -0.080 0.000 0.975 76 R CB -0.749 29.526 30.300 -0.042 0.000 0.866 76 R HN 0.625 nan 8.270 nan 0.000 0.446 77 G N 0.857 109.607 108.800 -0.084 0.000 2.421 77 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.216 77 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.216 77 G C 1.400 176.240 174.900 -0.100 0.000 1.171 77 G CA 0.627 45.681 45.100 -0.076 0.000 0.775 77 G HN 0.184 nan 8.290 nan 0.000 0.543 78 I N 0.457 120.934 120.570 -0.155 0.000 2.163 78 I HA -0.153 4.016 4.170 -0.001 0.000 0.243 78 I C 2.650 178.658 176.117 -0.182 0.000 1.085 78 I CA 0.860 62.038 61.300 -0.203 0.000 1.347 78 I CB -0.174 37.578 38.000 -0.414 0.000 1.044 78 I HN 0.124 nan 8.210 nan 0.000 0.408 79 L N -0.015 121.086 121.223 -0.203 0.000 2.265 79 L HA -0.149 4.190 4.340 -0.001 0.000 0.215 79 L C 2.442 179.276 176.870 -0.060 0.000 1.117 79 L CA 1.052 55.819 54.840 -0.121 0.000 0.782 79 L CB -0.517 41.482 42.059 -0.100 0.000 0.914 79 L HN 0.204 nan 8.230 nan 0.000 0.441 80 R N -0.666 119.797 120.500 -0.061 0.000 2.246 80 R HA 0.045 4.384 4.340 -0.001 0.000 0.199 80 R C 0.717 177.000 176.300 -0.028 0.000 0.984 80 R CA -0.081 55.997 56.100 -0.036 0.000 1.015 80 R CB -0.108 30.171 30.300 -0.034 0.000 0.930 80 R HN 0.214 nan 8.270 nan 0.000 0.475 81 N N 1.039 119.717 118.700 -0.035 0.000 2.422 81 N HA 0.080 4.819 4.740 -0.001 0.000 0.264 81 N C 0.467 175.972 175.510 -0.008 0.000 1.063 81 N CA 0.078 53.115 53.050 -0.022 0.000 0.959 81 N CB 1.692 40.163 38.487 -0.026 0.000 1.087 81 N HN 0.036 nan 8.380 nan 0.000 0.483 82 A N 4.353 127.172 122.820 -0.002 0.000 2.019 82 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 82 A C 1.938 179.529 177.584 0.012 0.000 1.164 82 A CA 1.383 53.424 52.037 0.006 0.000 0.644 82 A CB -0.053 18.949 19.000 0.004 0.000 0.805 82 A HN 0.682 nan 8.150 nan 0.000 0.449 83 K N -0.525 119.882 120.400 0.011 0.000 2.186 83 K HA 0.211 4.530 4.320 -0.001 0.000 0.202 83 K C 1.696 178.312 176.600 0.027 0.000 1.052 83 K CA 0.758 57.055 56.287 0.017 0.000 0.965 83 K CB -0.196 32.314 32.500 0.017 0.000 0.746 83 K HN 0.506 nan 8.250 nan 0.000 0.457 84 L N 0.005 121.242 121.223 0.023 0.000 2.127 84 L HA 0.018 4.357 4.340 -0.001 0.000 0.203 84 L C 2.320 179.236 176.870 0.075 0.000 1.080 84 L CA 0.762 55.625 54.840 0.039 0.000 0.768 84 L CB -0.373 41.690 42.059 0.008 0.000 0.924 84 L HN 0.084 nan 8.230 nan 0.000 0.444 85 K N 0.669 121.099 120.400 0.050 0.000 2.034 85 K HA -0.204 4.115 4.320 -0.001 0.000 0.214 85 K C -0.532 176.145 176.600 0.127 0.000 1.051 85 K CA 2.033 58.369 56.287 0.082 0.000 0.931 85 K CB -0.820 31.705 32.500 0.042 0.000 0.715 85 K HN 0.184 nan 8.250 nan 0.000 0.446 86 P HA -0.106 nan 4.420 nan 0.000 0.218 86 P C 1.393 178.744 177.300 0.086 0.000 1.149 86 P CA 0.951 64.095 63.100 0.074 0.000 0.817 86 P CB 0.030 31.757 31.700 0.044 0.000 0.785 87 V N -1.163 118.811 119.914 0.099 0.000 2.307 87 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 87 V C 2.439 178.615 176.094 0.138 0.000 1.045 87 V CA 1.632 63.993 62.300 0.101 0.000 1.024 87 V CB -1.577 30.300 31.823 0.089 0.000 0.651 87 V HN -0.008 nan 8.190 nan 0.000 0.449 88 Y N 1.560 121.891 120.300 0.052 0.000 2.165 88 Y HA -0.260 4.288 4.550 -0.003 0.000 0.286 88 Y C 2.334 178.266 175.900 0.053 0.000 1.155 88 Y CA 2.045 60.179 58.100 0.058 0.000 1.164 88 Y CB -0.293 38.190 38.460 0.039 0.000 0.978 88 Y HN 0.306 nan 8.280 nan 0.000 0.513 89 D N -0.879 119.605 120.400 0.139 0.000 2.178 89 D HA -0.157 4.482 4.640 -0.001 0.000 0.201 89 D C 2.379 178.680 176.300 0.001 0.000 0.980 89 D CA 1.545 55.581 54.000 0.060 0.000 0.842 89 D CB -0.411 40.444 40.800 0.092 0.000 0.948 89 D HN 0.490 nan 8.370 nan 0.000 0.472 90 S N -0.553 115.160 115.700 0.021 0.000 2.489 90 S HA 0.005 4.475 4.470 -0.001 0.000 0.228 90 S C 1.055 175.678 174.600 0.040 0.000 0.995 90 S CA -0.075 58.143 58.200 0.030 0.000 0.934 90 S CB -0.180 63.046 63.200 0.043 0.000 0.771 90 S HN 0.088 nan 8.310 nan 0.000 0.522 91 L N 2.799 124.017 121.223 -0.009 0.000 2.456 91 L HA 0.356 4.695 4.340 -0.001 0.000 0.257 91 L C 0.684 177.510 176.870 -0.073 0.000 1.162 91 L CA -0.863 53.980 54.840 0.004 0.000 0.808 91 L CB 0.389 42.417 42.059 -0.052 0.000 1.136 91 L HN 0.390 nan 8.230 nan 0.000 0.466 92 D N 0.712 121.072 120.400 -0.068 0.000 2.411 92 D HA 0.122 4.761 4.640 -0.001 0.000 0.251 92 D C 0.720 176.920 176.300 -0.167 0.000 1.201 92 D CA -0.150 53.786 54.000 -0.105 0.000 0.996 92 D CB 1.396 42.131 40.800 -0.108 0.000 1.101 92 D HN 0.559 nan 8.370 nan 0.000 0.504 93 A N 0.586 123.324 122.820 -0.137 0.000 1.908 93 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 93 A C 2.375 179.849 177.584 -0.184 0.000 1.181 93 A CA 1.595 53.558 52.037 -0.124 0.000 0.627 93 A CB -0.929 18.045 19.000 -0.043 0.000 0.818 93 A HN 0.438 nan 8.150 nan 0.000 0.445 94 V N -0.004 119.734 119.914 -0.293 0.000 2.307 94 V HA -0.264 3.855 4.120 -0.001 0.000 0.245 94 V C 2.603 178.354 176.094 -0.570 0.000 1.045 94 V CA 2.239 64.192 62.300 -0.579 0.000 1.024 94 V CB -0.847 30.520 31.823 -0.761 0.000 0.651 94 V HN 0.535 nan 8.190 nan 0.000 0.449 95 R N -0.214 120.024 120.500 -0.436 0.000 2.120 95 R HA -0.097 4.242 4.340 -0.001 0.000 0.234 95 R C 2.490 178.620 176.300 -0.283 0.000 1.123 95 R CA 1.169 57.041 56.100 -0.381 0.000 0.975 95 R CB -0.346 29.829 30.300 -0.207 0.000 0.866 95 R HN 0.483 nan 8.270 nan 0.000 0.446 96 R N 0.377 120.729 120.500 -0.247 0.000 2.120 96 R HA -0.071 4.268 4.340 -0.001 0.000 0.234 96 R C 2.293 178.557 176.300 -0.061 0.000 1.123 96 R CA 1.276 57.252 56.100 -0.206 0.000 0.975 96 R CB -0.296 29.772 30.300 -0.387 0.000 0.866 96 R HN 0.206 nan 8.270 nan 0.000 0.446 97 A N 1.195 123.925 122.820 -0.150 0.000 1.933 97 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 97 A C 2.349 179.826 177.584 -0.178 0.000 1.175 97 A CA 1.575 53.556 52.037 -0.094 0.000 0.628 97 A CB -0.518 18.479 19.000 -0.005 0.000 0.814 97 A HN 0.383 nan 8.150 nan 0.000 0.444 98 A N -0.171 122.408 122.820 -0.401 0.000 1.933 98 A HA 0.187 4.506 4.320 -0.001 0.000 0.218 98 A C 2.451 179.842 177.584 -0.321 0.000 1.175 98 A CA 1.917 53.609 52.037 -0.575 0.000 0.628 98 A CB -0.858 17.269 19.000 -1.456 0.000 0.814 98 A HN 1.000 nan 8.150 nan 0.000 0.444 99 A N -0.078 122.689 122.820 -0.088 0.000 1.930 99 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 99 A C 2.086 179.741 177.584 0.118 0.000 1.175 99 A CA 1.401 53.571 52.037 0.223 0.000 0.627 99 A CB -0.534 18.690 19.000 0.374 0.000 0.815 99 A HN 0.493 nan 8.150 nan 0.000 0.443 100 I N -0.103 120.524 120.570 0.094 0.000 2.252 100 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 100 I C 2.501 178.651 176.117 0.055 0.000 1.102 100 I CA 1.246 62.580 61.300 0.057 0.000 1.385 100 I CB -0.445 37.572 38.000 0.029 0.000 1.064 100 I HN 0.402 nan 8.210 nan 0.000 0.414 101 N N 1.483 120.191 118.700 0.014 0.000 2.069 101 N HA -0.206 4.533 4.740 -0.001 0.000 0.191 101 N C 1.954 177.531 175.510 0.112 0.000 1.031 101 N CA 1.849 54.926 53.050 0.046 0.000 0.852 101 N CB -0.109 38.398 38.487 0.034 0.000 1.018 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N -0.106 119.511 119.600 0.028 0.000 2.117 102 M HA -0.122 4.357 4.480 -0.001 0.000 0.262 102 M C 2.231 178.487 176.300 -0.073 0.000 1.065 102 M CA 1.035 56.268 55.300 -0.111 0.000 1.114 102 M CB -0.185 32.218 32.600 -0.328 0.000 1.361 102 M HN -0.056 nan 8.290 nan 0.000 0.408 103 V N -0.082 119.823 119.914 -0.015 0.000 2.407 103 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 103 V C 2.115 178.242 176.094 0.056 0.000 1.055 103 V CA 1.784 64.078 62.300 -0.011 0.000 1.049 103 V CB -0.772 31.042 31.823 -0.015 0.000 0.662 103 V HN 0.378 nan 8.190 nan 0.000 0.455 104 F N 0.682 120.616 119.950 -0.026 0.000 2.134 104 F HA -0.213 4.313 4.527 -0.002 0.000 0.299 104 F C 2.545 178.364 175.800 0.032 0.000 1.097 104 F CA 2.314 60.322 58.000 0.014 0.000 1.264 104 F CB -0.187 38.839 39.000 0.045 0.000 1.001 104 F HN 0.137 nan 8.300 nan 0.000 0.479 105 Q N 0.095 120.087 119.800 0.320 0.000 2.083 105 Q HA -0.171 4.168 4.340 -0.001 0.000 0.198 105 Q C 1.990 178.041 176.000 0.085 0.000 0.969 105 Q CA 1.984 57.929 55.803 0.237 0.000 0.838 105 Q CB -0.094 28.811 28.738 0.278 0.000 0.900 105 Q HN 0.636 nan 8.270 nan 0.000 0.436 106 M N -2.616 116.991 119.600 0.012 0.000 2.292 106 M HA 0.391 4.871 4.480 -0.001 0.000 0.286 106 M C 0.344 176.622 176.300 -0.036 0.000 1.002 106 M CA 0.603 55.894 55.300 -0.014 0.000 1.029 106 M CB 1.472 34.042 32.600 -0.050 0.000 1.537 106 M HN 0.090 nan 8.290 nan 0.000 0.543 107 G N 2.929 111.695 108.800 -0.057 0.000 2.721 107 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G C 0.017 174.884 174.900 -0.054 0.000 1.236 107 G CA 0.068 45.132 45.100 -0.061 0.000 0.786 107 G HN 0.752 nan 8.290 nan 0.000 0.616 108 E N -0.137 120.032 120.200 -0.051 0.000 2.333 108 E HA -0.161 4.189 4.350 -0.001 0.000 0.198 108 E C 1.961 178.546 176.600 -0.025 0.000 1.007 108 E CA 2.123 58.497 56.400 -0.044 0.000 0.845 108 E CB -0.276 29.397 29.700 -0.044 0.000 0.766 108 E HN 0.636 nan 8.360 nan 0.000 0.507 109 T N 0.088 114.632 114.554 -0.018 0.000 2.698 109 T HA -0.005 4.344 4.350 -0.001 0.000 0.260 109 T C 2.020 176.737 174.700 0.029 0.000 1.044 109 T CA 0.949 63.051 62.100 0.003 0.000 1.149 109 T CB -0.988 67.881 68.868 0.001 0.000 0.864 109 T HN 0.386 nan 8.240 nan 0.000 0.419 110 G N 2.075 110.890 108.800 0.025 0.000 2.529 110 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 110 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 110 G C 1.830 176.790 174.900 0.100 0.000 1.177 110 G CA 1.771 46.911 45.100 0.067 0.000 0.773 110 G HN 0.614 nan 8.290 nan 0.000 0.573 111 V N -1.437 118.448 119.914 -0.048 0.000 2.871 111 V HA 0.383 4.502 4.120 -0.001 0.000 0.256 111 V C 2.686 178.796 176.094 0.026 0.000 1.082 111 V CA 1.667 63.864 62.300 -0.171 0.000 1.105 111 V CB -0.509 31.154 31.823 -0.268 0.000 0.713 111 V HN 0.428 nan 8.190 nan 0.000 0.473 112 A N 0.820 123.672 122.820 0.053 0.000 2.239 112 A HA 0.308 4.627 4.320 -0.001 0.000 0.209 112 A C 2.018 179.669 177.584 0.112 0.000 1.171 112 A CA 1.005 53.081 52.037 0.066 0.000 0.768 112 A CB -0.925 18.092 19.000 0.029 0.000 0.790 112 A HN 0.805 nan 8.150 nan 0.000 0.478 113 G N -2.295 106.622 108.800 0.195 0.000 3.284 113 G HA2 0.336 4.295 3.960 -0.001 0.000 0.236 113 G HA3 0.336 4.295 3.960 -0.001 0.000 0.236 113 G C 0.075 175.027 174.900 0.086 0.000 1.158 113 G CA -0.085 45.094 45.100 0.132 0.000 0.774 113 G HN 0.321 nan 8.290 nan 0.000 0.545 114 F N 1.216 121.148 119.950 -0.030 0.000 2.983 114 F HA 0.254 4.779 4.527 -0.003 0.000 0.307 114 F C 1.987 177.765 175.800 -0.036 0.000 1.218 114 F CA -0.559 57.421 58.000 -0.033 0.000 1.323 114 F CB 0.099 39.062 39.000 -0.061 0.000 0.989 114 F HN -0.050 nan 8.300 nan 0.000 0.509 115 T N -0.201 114.403 114.554 0.084 0.000 2.620 115 T HA -0.277 4.072 4.350 -0.001 0.000 0.267 115 T C 2.007 176.721 174.700 0.024 0.000 1.044 115 T CA 2.047 64.172 62.100 0.042 0.000 1.161 115 T CB -0.111 68.763 68.868 0.010 0.000 0.862 115 T HN 0.309 nan 8.240 nan 0.000 0.438 116 N N 0.860 119.562 118.700 0.005 0.000 2.166 116 N HA -0.030 4.709 4.740 -0.001 0.000 0.186 116 N C 2.164 177.676 175.510 0.004 0.000 1.019 116 N CA 1.005 54.050 53.050 -0.007 0.000 0.856 116 N CB -0.502 37.971 38.487 -0.024 0.000 0.993 116 N HN 0.299 nan 8.380 nan 0.000 0.426 117 S N 1.227 116.951 115.700 0.040 0.000 2.383 117 S HA 0.075 4.544 4.470 -0.001 0.000 0.227 117 S C 2.149 176.741 174.600 -0.015 0.000 1.026 117 S CA 0.439 58.661 58.200 0.037 0.000 0.981 117 S CB -0.160 63.123 63.200 0.139 0.000 0.818 117 S HN 0.235 nan 8.310 nan 0.000 0.472 118 L N 1.105 122.334 121.223 0.010 0.000 2.042 118 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 118 L C 2.744 179.601 176.870 -0.022 0.000 1.076 118 L CA 1.464 56.298 54.840 -0.010 0.000 0.749 118 L CB -0.480 41.591 42.059 0.019 0.000 0.893 118 L HN 0.267 nan 8.230 nan 0.000 0.432 119 R N 0.159 120.647 120.500 -0.020 0.000 2.092 119 R HA -0.149 4.191 4.340 -0.001 0.000 0.231 119 R C 2.316 178.579 176.300 -0.062 0.000 1.119 119 R CA 1.374 57.453 56.100 -0.034 0.000 0.970 119 R CB -0.121 30.162 30.300 -0.028 0.000 0.864 119 R HN 0.271 nan 8.270 nan 0.000 0.440 120 M N 0.356 119.917 119.600 -0.065 0.000 2.175 120 M HA -0.141 4.338 4.480 -0.001 0.000 0.264 120 M C 2.130 178.344 176.300 -0.144 0.000 1.063 120 M CA 1.472 56.713 55.300 -0.099 0.000 1.119 120 M CB -0.052 32.507 32.600 -0.069 0.000 1.377 120 M HN 0.183 nan 8.290 nan 0.000 0.415 121 L N -0.517 120.649 121.223 -0.095 0.000 2.046 121 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 121 L C 2.589 179.403 176.870 -0.094 0.000 1.077 121 L CA 1.459 56.270 54.840 -0.050 0.000 0.747 121 L CB -0.687 41.359 42.059 -0.021 0.000 0.896 121 L HN 0.377 nan 8.230 nan 0.000 0.432 122 Q N 0.015 119.776 119.800 -0.066 0.000 2.181 122 Q HA -0.255 4.084 4.340 -0.001 0.000 0.205 122 Q C 2.029 177.952 176.000 -0.127 0.000 0.980 122 Q CA 1.537 57.307 55.803 -0.056 0.000 0.862 122 Q CB 0.054 28.774 28.738 -0.029 0.000 0.905 122 Q HN 0.523 nan 8.270 nan 0.000 0.429 123 Q N -0.210 119.481 119.800 -0.181 0.000 2.444 123 Q HA 0.003 4.343 4.340 -0.001 0.000 0.206 123 Q C -0.430 175.345 176.000 -0.375 0.000 0.948 123 Q CA 0.366 56.040 55.803 -0.216 0.000 0.946 123 Q CB 0.423 29.053 28.738 -0.179 0.000 1.027 123 Q HN 0.256 nan 8.270 nan 0.000 0.513 124 K N -0.008 120.002 120.400 -0.649 0.000 3.192 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.278 124 K C -0.609 175.194 176.600 -1.328 0.000 1.164 124 K CA 0.508 55.947 56.287 -1.413 0.000 0.816 124 K CB -1.455 30.467 32.500 -0.965 0.000 1.256 124 K HN 0.200 nan 8.250 nan 0.000 0.497 125 R N 0.537 120.583 120.500 -0.756 0.000 3.171 125 R HA 0.107 4.446 4.340 -0.001 0.000 0.241 125 R C 0.732 176.896 176.300 -0.226 0.000 1.421 125 R CA -0.327 55.529 56.100 -0.407 0.000 1.444 125 R CB -0.233 29.931 30.300 -0.225 0.000 1.247 125 R HN 0.277 nan 8.270 nan 0.000 0.636 126 W N 0.669 121.970 121.300 0.002 0.000 2.333 126 W HA -0.197 4.463 4.660 0.000 0.000 0.316 126 W C 1.221 177.753 176.519 0.021 0.000 1.215 126 W CA 0.603 57.958 57.345 0.017 0.000 1.278 126 W CB -0.126 29.354 29.460 0.034 0.000 1.154 126 W HN 0.365 nan 8.180 nan 0.000 0.486 127 D N 0.189 120.717 120.400 0.213 0.000 2.144 127 D HA -0.144 4.495 4.640 -0.001 0.000 0.200 127 D C 1.785 178.135 176.300 0.084 0.000 0.978 127 D CA 1.549 55.629 54.000 0.133 0.000 0.833 127 D CB -0.477 40.380 40.800 0.096 0.000 0.961 127 D HN 0.297 nan 8.370 nan 0.000 0.470 128 E N 0.445 120.674 120.200 0.049 0.000 2.072 128 E HA -0.056 4.293 4.350 -0.001 0.000 0.191 128 E C 2.102 178.719 176.600 0.030 0.000 0.985 128 E CA 0.970 57.382 56.400 0.020 0.000 0.801 128 E CB -0.076 29.616 29.700 -0.015 0.000 0.750 128 E HN 0.208 nan 8.360 nan 0.000 0.452 129 A N 1.490 124.337 122.820 0.045 0.000 1.933 129 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 129 A C 2.392 180.023 177.584 0.078 0.000 1.175 129 A CA 1.692 53.755 52.037 0.044 0.000 0.628 129 A CB -0.713 18.312 19.000 0.041 0.000 0.814 129 A HN 0.295 nan 8.150 nan 0.000 0.444 130 A N -0.621 122.269 122.820 0.117 0.000 1.902 130 A HA -0.019 4.300 4.320 -0.001 0.000 0.217 130 A C 2.241 179.871 177.584 0.075 0.000 1.181 130 A CA 1.827 53.944 52.037 0.133 0.000 0.623 130 A CB -0.918 18.170 19.000 0.147 0.000 0.818 130 A HN 0.386 nan 8.150 nan 0.000 0.443 131 V N 1.041 120.980 119.914 0.042 0.000 2.343 131 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 131 V C 2.503 178.590 176.094 -0.012 0.000 1.051 131 V CA 2.121 64.418 62.300 -0.005 0.000 1.036 131 V CB -0.897 30.924 31.823 -0.004 0.000 0.654 131 V HN 0.745 nan 8.190 nan 0.000 0.451 132 N N 0.182 118.893 118.700 0.017 0.000 2.120 132 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 132 N C 1.883 177.439 175.510 0.077 0.000 1.024 132 N CA 1.383 54.446 53.050 0.021 0.000 0.852 132 N CB -0.065 38.435 38.487 0.021 0.000 1.003 132 N HN 0.427 nan 8.380 nan 0.000 0.424 133 L N 0.764 122.082 121.223 0.158 0.000 2.131 133 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 133 L C 2.507 179.573 176.870 0.326 0.000 1.092 133 L CA 1.052 56.107 54.840 0.358 0.000 0.759 133 L CB -0.371 41.951 42.059 0.439 0.000 0.903 133 L HN 0.172 nan 8.230 nan 0.000 0.435 134 A N -0.411 122.424 122.820 0.024 0.000 2.066 134 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 134 A C 1.301 178.706 177.584 -0.297 0.000 1.157 134 A CA 0.762 52.554 52.037 -0.407 0.000 0.670 134 A CB -0.243 18.300 19.000 -0.762 0.000 0.804 134 A HN 0.268 nan 8.150 nan 0.000 0.453 135 K N 1.853 122.198 120.400 -0.091 0.000 2.502 135 K HA 0.226 4.545 4.320 -0.001 0.000 0.244 135 K C -0.552 176.056 176.600 0.012 0.000 1.249 135 K CA 0.297 56.555 56.287 -0.048 0.000 1.193 135 K CB -0.285 32.184 32.500 -0.052 0.000 1.674 135 K HN 0.506 nan 8.250 nan 0.000 0.302 136 S N -0.959 114.810 115.700 0.115 0.000 2.570 136 S HA 0.275 4.744 4.470 -0.001 0.000 0.270 136 S C 0.567 175.321 174.600 0.256 0.000 1.149 136 S CA -1.147 57.159 58.200 0.177 0.000 0.837 136 S CB 2.130 65.549 63.200 0.364 0.000 1.124 136 S HN 0.503 nan 8.310 nan 0.000 0.465 137 R N -0.043 120.591 120.500 0.223 0.000 2.081 137 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 137 R C 1.887 178.375 176.300 0.312 0.000 1.131 137 R CA 2.027 58.257 56.100 0.217 0.000 0.960 137 R CB -0.533 29.874 30.300 0.178 0.000 0.856 137 R HN 0.793 nan 8.270 nan 0.000 0.436 138 W N 0.744 122.181 121.300 0.229 0.000 2.302 138 W HA -0.336 4.324 4.660 0.000 0.000 0.320 138 W C 1.907 178.566 176.519 0.233 0.000 1.241 138 W CA 2.105 59.598 57.345 0.247 0.000 1.264 138 W CB -1.031 28.643 29.460 0.357 0.000 1.154 138 W HN 0.230 nan 8.180 nan 0.000 0.483 139 Y N 1.588 121.903 120.300 0.025 0.000 2.181 139 Y HA -0.237 4.312 4.550 -0.001 0.000 0.288 139 Y C 2.169 177.980 175.900 -0.148 0.000 1.146 139 Y CA 2.737 60.666 58.100 -0.285 0.000 1.164 139 Y CB -0.986 37.420 38.460 -0.090 0.000 0.982 139 Y HN 0.042 nan 8.280 nan 0.000 0.515 140 N N -0.512 118.273 118.700 0.142 0.000 2.244 140 N HA -0.172 4.567 4.740 -0.001 0.000 0.183 140 N C 1.660 177.137 175.510 -0.054 0.000 1.016 140 N CA 1.327 54.399 53.050 0.038 0.000 0.866 140 N CB -0.065 38.491 38.487 0.116 0.000 0.980 140 N HN 0.391 nan 8.380 nan 0.000 0.430 141 Q N -0.433 119.355 119.800 -0.020 0.000 2.123 141 Q HA 0.039 4.378 4.340 -0.001 0.000 0.196 141 Q C 0.522 176.472 176.000 -0.084 0.000 0.958 141 Q CA 1.141 56.931 55.803 -0.023 0.000 0.841 141 Q CB -0.085 28.683 28.738 0.049 0.000 0.915 141 Q HN 0.435 nan 8.270 nan 0.000 0.455 142 T N -1.640 112.819 114.554 -0.158 0.000 3.410 142 T HA 0.299 4.648 4.350 -0.001 0.000 0.328 142 T C -2.331 172.142 174.700 -0.379 0.000 1.567 142 T CA -1.622 60.362 62.100 -0.193 0.000 1.626 142 T CB 1.377 70.196 68.868 -0.082 0.000 0.939 142 T HN -0.112 nan 8.240 nan 0.000 0.656 143 P HA -0.092 nan 4.420 nan 0.000 0.215 143 P C 1.318 178.348 177.300 -0.451 0.000 1.157 143 P CA 1.104 63.814 63.100 -0.650 0.000 0.863 143 P CB 0.200 31.544 31.700 -0.593 0.000 0.787 144 N N -0.230 118.303 118.700 -0.277 0.000 2.120 144 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 144 N C 2.012 177.418 175.510 -0.173 0.000 1.024 144 N CA 0.938 53.871 53.050 -0.195 0.000 0.852 144 N CB -0.686 37.719 38.487 -0.137 0.000 1.003 144 N HN 0.196 nan 8.380 nan 0.000 0.424 145 R N 0.877 121.284 120.500 -0.154 0.000 2.066 145 R HA 0.011 4.350 4.340 -0.001 0.000 0.232 145 R C 2.051 178.293 176.300 -0.097 0.000 1.131 145 R CA 1.319 57.380 56.100 -0.066 0.000 0.955 145 R CB -0.219 30.097 30.300 0.027 0.000 0.851 145 R HN 0.156 nan 8.270 nan 0.000 0.432 146 A N 1.224 123.816 122.820 -0.379 0.000 1.908 146 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 146 A C 2.040 179.495 177.584 -0.214 0.000 1.181 146 A CA 1.742 53.351 52.037 -0.713 0.000 0.627 146 A CB -0.360 17.836 19.000 -1.341 0.000 0.818 146 A HN 0.338 nan 8.150 nan 0.000 0.445 147 K N -0.666 119.644 120.400 -0.150 0.000 2.057 147 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 147 K C 2.336 178.944 176.600 0.013 0.000 1.049 147 K CA 1.511 57.796 56.287 -0.004 0.000 0.931 147 K CB -0.163 32.313 32.500 -0.040 0.000 0.714 147 K HN 0.416 nan 8.250 nan 0.000 0.440 148 R N 0.089 120.562 120.500 -0.045 0.000 2.081 148 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 148 R C 2.226 178.605 176.300 0.132 0.000 1.131 148 R CA 1.355 57.407 56.100 -0.080 0.000 0.960 148 R CB -0.356 29.740 30.300 -0.340 0.000 0.856 148 R HN 0.034 nan 8.270 nan 0.000 0.436 149 V N 1.278 121.329 119.914 0.228 0.000 2.358 149 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 149 V C 2.251 178.515 176.094 0.283 0.000 1.047 149 V CA 1.551 64.025 62.300 0.290 0.000 1.035 149 V CB -0.353 31.753 31.823 0.471 0.000 0.658 149 V HN 0.264 nan 8.190 nan 0.000 0.452 150 I N 0.098 120.889 120.570 0.369 0.000 2.226 150 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 150 I C 2.550 178.820 176.117 0.254 0.000 1.100 150 I CA 1.844 63.382 61.300 0.396 0.000 1.374 150 I CB -0.645 37.548 38.000 0.321 0.000 1.057 150 I HN 0.297 nan 8.210 nan 0.000 0.413 151 T N 0.076 114.721 114.554 0.151 0.000 2.759 151 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 151 T C 1.872 176.594 174.700 0.037 0.000 1.042 151 T CA 1.967 64.118 62.100 0.085 0.000 1.140 151 T CB -0.313 68.585 68.868 0.050 0.000 0.864 151 T HN 0.401 nan 8.240 nan 0.000 0.455 152 T N 1.493 116.059 114.554 0.020 0.000 2.708 152 T HA -0.025 4.324 4.350 -0.001 0.000 0.266 152 T C 1.543 176.116 174.700 -0.211 0.000 1.037 152 T CA 1.009 63.023 62.100 -0.142 0.000 1.146 152 T CB -0.442 68.315 68.868 -0.185 0.000 0.865 152 T HN 0.273 nan 8.240 nan 0.000 0.435 153 F N 1.182 121.082 119.950 -0.084 0.000 2.206 153 F HA 0.143 4.669 4.527 -0.001 0.000 0.298 153 F C 2.565 178.233 175.800 -0.220 0.000 1.090 153 F CA 0.505 58.419 58.000 -0.143 0.000 1.323 153 F CB -0.356 38.665 39.000 0.034 0.000 1.028 153 F HN -0.035 nan 8.300 nan 0.000 0.492 154 R N -0.115 120.461 120.500 0.126 0.000 2.075 154 R HA -0.144 4.195 4.340 -0.001 0.000 0.232 154 R C 2.132 178.363 176.300 -0.115 0.000 1.126 154 R CA 2.078 58.221 56.100 0.071 0.000 0.963 154 R CB -0.388 29.983 30.300 0.119 0.000 0.858 154 R HN 0.404 nan 8.270 nan 0.000 0.435 155 T N -4.495 109.969 114.554 -0.150 0.000 3.037 155 T HA 0.178 4.527 4.350 -0.001 0.000 0.252 155 T C 1.283 175.808 174.700 -0.293 0.000 1.073 155 T CA 0.557 62.551 62.100 -0.178 0.000 1.091 155 T CB 0.636 69.448 68.868 -0.093 0.000 0.935 155 T HN 0.383 nan 8.240 nan 0.000 0.488 156 G N 1.840 110.408 108.800 -0.386 0.000 2.160 156 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.251 156 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.251 156 G C 0.235 174.906 174.900 -0.381 0.000 1.008 156 G CA 0.832 45.668 45.100 -0.440 0.000 0.724 156 G HN 1.252 nan 8.290 nan 0.000 0.514 157 T N -4.722 109.637 114.554 -0.324 0.000 2.888 157 T HA 0.595 4.944 4.350 -0.001 0.000 0.288 157 T C 0.392 174.933 174.700 -0.266 0.000 1.063 157 T CA -0.481 61.465 62.100 -0.257 0.000 1.010 157 T CB 1.345 70.166 68.868 -0.079 0.000 1.214 157 T HN 0.293 nan 8.240 nan 0.000 0.533 158 W N 0.282 121.583 121.300 0.001 0.000 3.330 158 W HA 0.245 4.905 4.660 -0.001 0.000 0.348 158 W C 0.914 177.495 176.519 0.104 0.000 1.205 158 W CA -0.564 56.817 57.345 0.060 0.000 1.841 158 W CB 0.042 29.518 29.460 0.028 0.000 1.084 158 W HN 0.727 nan 8.180 nan 0.000 0.665 159 D N 0.984 121.513 120.400 0.216 0.000 2.172 159 D HA -0.256 4.384 4.640 -0.001 0.000 0.196 159 D C 2.181 178.553 176.300 0.119 0.000 0.999 159 D CA 1.898 55.983 54.000 0.142 0.000 0.856 159 D CB -0.628 40.215 40.800 0.071 0.000 0.934 159 D HN 0.224 nan 8.370 nan 0.000 0.453 160 A N -0.629 122.261 122.820 0.117 0.000 2.119 160 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 160 A C 1.379 178.846 177.584 -0.195 0.000 1.153 160 A CA 0.695 52.703 52.037 -0.048 0.000 0.692 160 A CB -0.517 18.421 19.000 -0.103 0.000 0.799 160 A HN 0.272 nan 8.150 nan 0.000 0.458 161 Y N 0.130 120.499 120.300 0.116 0.000 2.458 161 Y HA 0.192 4.741 4.550 -0.001 0.000 0.256 161 Y C 0.909 176.835 175.900 0.042 0.000 1.159 161 Y CA 0.056 58.209 58.100 0.089 0.000 1.261 161 Y CB 0.314 38.854 38.460 0.133 0.000 1.119 161 Y HN 0.194 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.485 120.400 0.141 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.335 56.287 0.080 0.000 0.838 162 K CB 0.000 32.550 32.500 0.083 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543