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 3dhr_1_F DATA FIRST_RESID 2 DATA SEQUENCE HWSAEEKQLI TSIWGKVNVA DCGAEALARL LIVYPWTQRF FSSFGNLSSA DATA SEQUENCE TAISGNPNVK AHGKKVLTSF GDAVKNLDNI KGTFAQLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGDILV IILAAHFGKD FTPECQAAWQ KLVRVVAHAL ARKYH 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.095 175.328 -0.388 0.000 0.993 2 H CA 0.000 55.885 56.048 -0.272 0.000 1.023 2 H CB 0.000 29.579 29.762 -0.304 0.000 1.292 3 W N 3.925 125.284 121.300 0.099 0.000 2.376 3 W HA 0.463 5.123 4.660 -0.000 0.000 0.312 3 W C 0.486 176.997 176.519 -0.013 0.000 1.060 3 W CA -0.519 56.838 57.345 0.021 0.000 1.221 3 W CB 1.363 30.836 29.460 0.022 0.000 1.281 3 W HN 0.102 nan 8.180 nan 0.000 0.456 4 S N 1.629 117.456 115.700 0.212 0.000 2.632 4 S HA 0.548 5.018 4.470 -0.000 0.000 0.271 4 S C 1.085 175.749 174.600 0.106 0.000 1.260 4 S CA -0.204 58.063 58.200 0.112 0.000 1.010 4 S CB 1.725 64.957 63.200 0.053 0.000 0.965 4 S HN 0.659 nan 8.310 nan 0.000 0.534 5 A N 1.275 124.130 122.820 0.059 0.000 1.940 5 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 5 A C 2.106 179.703 177.584 0.022 0.000 1.176 5 A CA 1.685 53.742 52.037 0.033 0.000 0.631 5 A CB -1.036 17.977 19.000 0.022 0.000 0.814 5 A HN 0.963 nan 8.150 nan 0.000 0.446 6 E N -0.488 119.727 120.200 0.026 0.000 2.051 6 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 6 E C 2.048 178.657 176.600 0.017 0.000 0.991 6 E CA 1.452 57.862 56.400 0.017 0.000 0.799 6 E CB -0.179 29.529 29.700 0.015 0.000 0.748 6 E HN 0.760 nan 8.360 nan 0.000 0.449 7 E N 0.746 120.976 120.200 0.050 0.000 2.077 7 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 7 E C 2.039 178.608 176.600 -0.051 0.000 0.989 7 E CA 0.941 57.381 56.400 0.066 0.000 0.800 7 E CB 0.037 29.896 29.700 0.265 0.000 0.746 7 E HN 0.118 nan 8.360 nan 0.000 0.452 8 K N 0.722 121.088 120.400 -0.058 0.000 2.103 8 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 8 K C 2.397 178.926 176.600 -0.118 0.000 1.048 8 K CA 1.670 57.860 56.287 -0.161 0.000 0.930 8 K CB -0.150 32.285 32.500 -0.108 0.000 0.716 8 K HN 0.256 nan 8.250 nan 0.000 0.444 9 Q N 0.794 120.562 119.800 -0.054 0.000 2.230 9 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 9 Q C 1.910 177.904 176.000 -0.009 0.000 0.963 9 Q CA 1.024 56.812 55.803 -0.024 0.000 0.866 9 Q CB -0.149 28.586 28.738 -0.005 0.000 0.931 9 Q HN 0.272 nan 8.270 nan 0.000 0.452 10 L N 0.303 121.513 121.223 -0.021 0.000 2.131 10 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 10 L C 2.390 179.302 176.870 0.070 0.000 1.087 10 L CA 0.665 55.517 54.840 0.020 0.000 0.767 10 L CB -0.160 41.904 42.059 0.007 0.000 0.917 10 L HN 0.207 nan 8.230 nan 0.000 0.441 11 I N -0.657 119.829 120.570 -0.140 0.000 2.193 11 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 11 I C 2.431 178.561 176.117 0.023 0.000 1.084 11 I CA 1.499 62.600 61.300 -0.331 0.000 1.365 11 I CB -0.458 37.076 38.000 -0.777 0.000 1.064 11 I HN 0.211 nan 8.210 nan 0.000 0.410 12 T N 0.114 114.651 114.554 -0.029 0.000 2.821 12 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 12 T C 2.041 176.833 174.700 0.153 0.000 1.046 12 T CA 1.663 63.804 62.100 0.067 0.000 1.139 12 T CB -0.330 68.536 68.868 -0.004 0.000 0.871 12 T HN 0.507 nan 8.240 nan 0.000 0.454 13 S N 1.360 117.127 115.700 0.112 0.000 2.406 13 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 13 S C 2.055 176.712 174.600 0.096 0.000 1.020 13 S CA 0.300 58.558 58.200 0.096 0.000 0.965 13 S CB -0.473 62.763 63.200 0.059 0.000 0.798 13 S HN 0.271 nan 8.310 nan 0.000 0.488 14 I N 0.639 121.289 120.570 0.133 0.000 2.233 14 I HA -0.066 4.104 4.170 -0.000 0.000 0.243 14 I C 2.363 178.551 176.117 0.117 0.000 1.093 14 I CA 1.069 62.339 61.300 -0.049 0.000 1.380 14 I CB -1.306 36.694 38.000 -0.000 0.000 1.067 14 I HN 0.545 nan 8.210 nan 0.000 0.413 15 W N 2.093 123.519 121.300 0.210 0.000 2.350 15 W HA -0.159 4.501 4.660 -0.000 0.000 0.289 15 W C 2.116 178.715 176.519 0.133 0.000 1.215 15 W CA 1.415 58.888 57.345 0.214 0.000 1.236 15 W CB -0.247 29.367 29.460 0.257 0.000 1.130 15 W HN 0.193 nan 8.180 nan 0.000 0.541 16 G N 0.495 109.402 108.800 0.179 0.000 2.501 16 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 16 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 16 G C 1.471 176.381 174.900 0.017 0.000 1.114 16 G CA 0.682 45.828 45.100 0.076 0.000 0.757 16 G HN 0.263 nan 8.290 nan 0.000 0.559 17 K N -0.582 119.848 120.400 0.051 0.000 2.374 17 K HA 0.233 4.553 4.320 -0.000 0.000 0.202 17 K C -0.122 176.528 176.600 0.082 0.000 1.040 17 K CA -0.242 56.121 56.287 0.126 0.000 1.085 17 K CB 1.437 34.146 32.500 0.348 0.000 0.873 17 K HN 0.086 nan 8.250 nan 0.000 0.539 18 V N 3.195 123.046 119.914 -0.105 0.000 2.408 18 V HA 0.023 4.143 4.120 -0.000 0.000 0.267 18 V C 0.183 176.043 176.094 -0.390 0.000 1.047 18 V CA -0.750 61.382 62.300 -0.279 0.000 0.937 18 V CB 0.698 32.174 31.823 -0.579 0.000 0.999 18 V HN 0.272 nan 8.190 nan 0.000 0.472 19 N N 4.389 122.930 118.700 -0.265 0.000 2.406 19 N HA 0.011 4.751 4.740 -0.000 0.000 0.265 19 N C 1.151 176.516 175.510 -0.241 0.000 1.203 19 N CA -0.013 52.906 53.050 -0.218 0.000 0.945 19 N CB 1.798 40.197 38.487 -0.146 0.000 1.165 19 N HN 0.633 nan 8.380 nan 0.000 0.485 20 V N 3.045 122.822 119.914 -0.229 0.000 2.759 20 V HA -0.078 4.042 4.120 -0.000 0.000 0.256 20 V C 1.977 178.031 176.094 -0.067 0.000 1.080 20 V CA 1.731 63.942 62.300 -0.148 0.000 1.101 20 V CB -0.811 30.992 31.823 -0.033 0.000 0.698 20 V HN 0.601 nan 8.190 nan 0.000 0.477 21 A N 0.816 123.596 122.820 -0.067 0.000 1.854 21 A HA -0.110 4.209 4.320 -0.000 0.000 0.214 21 A C 1.911 179.463 177.584 -0.053 0.000 1.192 21 A CA 1.767 53.779 52.037 -0.042 0.000 0.611 21 A CB -0.830 18.148 19.000 -0.036 0.000 0.832 21 A HN 0.541 nan 8.150 nan 0.000 0.442 22 D N -0.326 120.028 120.400 -0.076 0.000 2.084 22 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 22 D C 2.013 178.249 176.300 -0.106 0.000 0.990 22 D CA 1.541 55.499 54.000 -0.070 0.000 0.826 22 D CB -0.743 40.021 40.800 -0.060 0.000 0.971 22 D HN 0.416 nan 8.370 nan 0.000 0.453 23 C N 0.582 119.762 119.300 -0.201 0.000 2.435 23 C HA 0.062 4.522 4.460 -0.000 0.000 0.279 23 C C 2.720 177.634 174.990 -0.128 0.000 1.321 23 C CA 0.734 59.591 59.018 -0.268 0.000 1.752 23 C CB -1.144 26.370 27.740 -0.377 0.000 1.959 23 C HN 0.455 nan 8.230 nan 0.000 0.500 24 G N 0.551 109.311 108.800 -0.067 0.000 2.404 24 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.215 24 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.215 24 G C 1.898 176.798 174.900 0.000 0.000 1.174 24 G CA 0.981 46.080 45.100 -0.001 0.000 0.780 24 G HN 0.579 nan 8.290 nan 0.000 0.537 25 A N 0.727 123.539 122.820 -0.012 0.000 1.883 25 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 25 A C 2.162 179.742 177.584 -0.008 0.000 1.186 25 A CA 2.127 54.162 52.037 -0.005 0.000 0.624 25 A CB -0.537 18.456 19.000 -0.011 0.000 0.822 25 A HN 0.479 nan 8.150 nan 0.000 0.444 26 E N -0.307 119.882 120.200 -0.019 0.000 2.077 26 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 26 E C 2.200 178.792 176.600 -0.014 0.000 0.989 26 E CA 0.983 57.375 56.400 -0.013 0.000 0.800 26 E CB -0.266 29.435 29.700 0.002 0.000 0.746 26 E HN 0.537 nan 8.360 nan 0.000 0.452 27 A N 1.065 123.872 122.820 -0.021 0.000 1.865 27 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 27 A C 2.150 179.749 177.584 0.024 0.000 1.191 27 A CA 1.519 53.554 52.037 -0.002 0.000 0.623 27 A CB -0.777 18.222 19.000 -0.002 0.000 0.826 27 A HN 0.374 nan 8.150 nan 0.000 0.444 28 L N -0.550 120.687 121.223 0.025 0.000 2.056 28 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 28 L C 2.764 179.624 176.870 -0.016 0.000 1.078 28 L CA 1.992 56.839 54.840 0.012 0.000 0.749 28 L CB -0.705 41.360 42.059 0.010 0.000 0.901 28 L HN 0.366 nan 8.230 nan 0.000 0.433 29 A N -0.431 122.382 122.820 -0.011 0.000 1.883 29 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 29 A C 2.432 180.001 177.584 -0.024 0.000 1.186 29 A CA 1.946 53.973 52.037 -0.016 0.000 0.624 29 A CB -0.573 18.420 19.000 -0.011 0.000 0.822 29 A HN 0.471 nan 8.150 nan 0.000 0.444 30 R N -1.283 119.205 120.500 -0.020 0.000 2.096 30 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 30 R C 2.146 178.427 176.300 -0.033 0.000 1.127 30 R CA 1.368 57.448 56.100 -0.034 0.000 0.968 30 R CB -0.554 29.732 30.300 -0.024 0.000 0.861 30 R HN 0.511 nan 8.270 nan 0.000 0.440 31 L N 1.132 122.371 121.223 0.027 0.000 1.989 31 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 31 L C 1.991 178.868 176.870 0.012 0.000 1.071 31 L CA 1.721 56.617 54.840 0.093 0.000 0.749 31 L CB -0.327 41.801 42.059 0.115 0.000 0.890 31 L HN 0.131 nan 8.230 nan 0.000 0.431 32 L N -1.163 120.051 121.223 -0.015 0.000 2.131 32 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 32 L C 2.383 179.213 176.870 -0.067 0.000 1.092 32 L CA 1.307 56.132 54.840 -0.027 0.000 0.759 32 L CB -0.398 41.654 42.059 -0.011 0.000 0.903 32 L HN 0.313 nan 8.230 nan 0.000 0.435 33 I N -1.475 119.046 120.570 -0.083 0.000 2.339 33 I HA -0.166 4.003 4.170 -0.000 0.000 0.245 33 I C 2.274 178.282 176.117 -0.181 0.000 1.096 33 I CA 0.626 61.866 61.300 -0.100 0.000 1.408 33 I CB -0.073 37.880 38.000 -0.079 0.000 1.092 33 I HN -0.067 nan 8.210 nan 0.000 0.423 34 V N -0.432 119.311 119.914 -0.285 0.000 2.548 34 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 34 V C 0.221 175.837 176.094 -0.796 0.000 1.055 34 V CA 1.322 63.295 62.300 -0.545 0.000 1.065 34 V CB -0.627 30.776 31.823 -0.700 0.000 0.681 34 V HN 0.333 nan 8.190 nan 0.000 0.462 35 Y N -0.751 119.341 120.300 -0.347 0.000 2.837 35 Y HA 0.379 4.929 4.550 -0.000 0.000 0.356 35 Y C -1.976 173.390 175.900 -0.890 0.000 1.035 35 Y CA -2.095 55.490 58.100 -0.858 0.000 1.165 35 Y CB 0.804 38.646 38.460 -1.031 0.000 1.147 35 Y HN 0.167 nan 8.280 nan 0.000 0.628 36 P HA -0.167 nan 4.420 nan 0.000 0.222 36 P C 1.144 178.445 177.300 0.001 0.000 1.147 36 P CA 1.376 64.413 63.100 -0.105 0.000 0.790 36 P CB -0.063 31.653 31.700 0.026 0.000 0.780 37 W N 0.055 121.440 121.300 0.142 0.000 2.421 37 W HA -0.115 4.545 4.660 -0.000 0.000 0.270 37 W C 1.551 178.164 176.519 0.158 0.000 1.233 37 W CA 1.486 58.897 57.345 0.110 0.000 1.226 37 W CB -2.516 27.002 29.460 0.097 0.000 1.121 37 W HN -0.067 nan 8.180 nan 0.000 0.579 38 T N -1.560 112.949 114.554 -0.074 0.000 3.007 38 T HA -0.189 4.161 4.350 -0.000 0.000 0.270 38 T C 1.541 176.448 174.700 0.345 0.000 1.107 38 T CA 1.554 63.798 62.100 0.241 0.000 1.118 38 T CB -0.565 68.371 68.868 0.112 0.000 0.889 38 T HN 0.474 nan 8.240 nan 0.000 0.506 39 Q N 0.565 120.477 119.800 0.186 0.000 2.170 39 Q HA -0.068 4.272 4.340 -0.000 0.000 0.203 39 Q C 2.507 178.576 176.000 0.115 0.000 0.976 39 Q CA 1.166 57.076 55.803 0.178 0.000 0.858 39 Q CB -0.273 28.524 28.738 0.099 0.000 0.907 39 Q HN 0.582 nan 8.270 nan 0.000 0.433 40 R N 0.302 120.812 120.500 0.017 0.000 2.103 40 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 40 R C 1.571 177.706 176.300 -0.274 0.000 1.142 40 R CA 1.480 57.484 56.100 -0.160 0.000 0.960 40 R CB -0.157 29.970 30.300 -0.288 0.000 0.858 40 R HN 0.200 nan 8.270 nan 0.000 0.439 41 F N -0.836 119.015 119.950 -0.165 0.000 2.451 41 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 41 F C 0.759 176.064 175.800 -0.825 0.000 1.101 41 F CA 0.777 58.483 58.000 -0.489 0.000 1.436 41 F CB 0.182 38.789 39.000 -0.654 0.000 1.074 41 F HN -0.032 nan 8.300 nan 0.000 0.553 42 F N -1.184 118.689 119.950 -0.128 0.000 2.850 42 F HA 0.171 4.698 4.527 -0.000 0.000 0.329 42 F C 1.749 177.413 175.800 -0.228 0.000 1.182 42 F CA -0.405 57.323 58.000 -0.453 0.000 1.270 42 F CB -0.644 37.973 39.000 -0.639 0.000 0.979 42 F HN -0.153 nan 8.300 nan 0.000 0.506 43 S N -1.003 114.696 115.700 -0.002 0.000 2.423 43 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 43 S C 2.028 176.690 174.600 0.102 0.000 1.014 43 S CA 1.154 59.385 58.200 0.052 0.000 0.965 43 S CB -0.672 62.534 63.200 0.010 0.000 0.785 43 S HN 0.378 nan 8.310 nan 0.000 0.495 44 S N 0.311 116.075 115.700 0.106 0.000 2.603 44 S HA 0.161 4.631 4.470 -0.000 0.000 0.229 44 S C 1.079 175.905 174.600 0.377 0.000 0.972 44 S CA -0.016 58.297 58.200 0.188 0.000 0.935 44 S CB -0.731 62.564 63.200 0.158 0.000 0.769 44 S HN 0.393 nan 8.310 nan 0.000 0.536 45 F N 2.518 122.530 119.950 0.104 0.000 2.615 45 F HA 0.391 4.918 4.527 -0.000 0.000 0.297 45 F C 1.966 177.804 175.800 0.063 0.000 1.124 45 F CA -0.294 57.762 58.000 0.093 0.000 1.451 45 F CB -0.557 38.514 39.000 0.119 0.000 1.103 45 F HN 0.493 nan 8.300 nan 0.000 0.569 46 G N 0.237 109.181 108.800 0.241 0.000 2.715 46 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.221 46 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.221 46 G C -0.366 174.603 174.900 0.115 0.000 1.204 46 G CA -0.365 44.817 45.100 0.136 0.000 1.063 46 G HN 0.237 nan 8.290 nan 0.000 0.586 47 N N 1.670 120.421 118.700 0.085 0.000 2.416 47 N HA 0.478 5.218 4.740 -0.000 0.000 0.265 47 N C 0.546 176.100 175.510 0.073 0.000 1.195 47 N CA 0.167 53.256 53.050 0.066 0.000 0.943 47 N CB -0.027 38.487 38.487 0.044 0.000 1.115 47 N HN 0.564 nan 8.380 nan 0.000 0.481 48 L N 2.327 123.592 121.223 0.070 0.000 3.347 48 L HA 0.159 4.499 4.340 -0.000 0.000 0.306 48 L C 1.386 178.283 176.870 0.045 0.000 1.301 48 L CA -0.179 54.700 54.840 0.065 0.000 0.985 48 L CB 0.106 42.217 42.059 0.086 0.000 1.400 48 L HN 0.485 nan 8.230 nan 0.000 0.601 49 S N -1.252 114.471 115.700 0.037 0.000 2.436 49 S HA 0.028 4.498 4.470 -0.000 0.000 0.228 49 S C 0.940 175.552 174.600 0.020 0.000 1.014 49 S CA 0.450 58.667 58.200 0.028 0.000 0.950 49 S CB -0.025 63.190 63.200 0.025 0.000 0.784 49 S HN 0.470 nan 8.310 nan 0.000 0.504 50 S N -0.761 114.949 115.700 0.017 0.000 2.661 50 S HA 0.838 5.308 4.470 -0.000 0.000 0.285 50 S C 0.808 175.411 174.600 0.005 0.000 1.138 50 S CA -0.449 57.756 58.200 0.009 0.000 0.855 50 S CB 1.236 64.440 63.200 0.006 0.000 1.136 50 S HN 0.334 nan 8.310 nan 0.000 0.484 51 A N 1.120 123.938 122.820 -0.004 0.000 1.933 51 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 51 A C 1.981 179.560 177.584 -0.008 0.000 1.175 51 A CA 2.228 54.259 52.037 -0.011 0.000 0.628 51 A CB -1.780 17.208 19.000 -0.020 0.000 0.814 51 A HN 0.923 nan 8.150 nan 0.000 0.444 52 T N 0.088 114.639 114.554 -0.006 0.000 2.904 52 T HA 0.104 4.454 4.350 -0.000 0.000 0.267 52 T C 2.089 176.789 174.700 0.000 0.000 1.059 52 T CA 1.210 63.307 62.100 -0.005 0.000 1.137 52 T CB -0.266 68.598 68.868 -0.006 0.000 0.879 52 T HN 0.563 nan 8.240 nan 0.000 0.467 53 A N 0.953 123.777 122.820 0.006 0.000 1.970 53 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 53 A C 2.220 179.815 177.584 0.020 0.000 1.170 53 A CA 0.705 52.750 52.037 0.014 0.000 0.645 53 A CB -0.569 18.442 19.000 0.019 0.000 0.816 53 A HN 0.487 nan 8.150 nan 0.000 0.447 54 I N -0.678 119.903 120.570 0.018 0.000 2.233 54 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 54 I C 2.616 178.741 176.117 0.013 0.000 1.093 54 I CA 1.243 62.557 61.300 0.024 0.000 1.380 54 I CB -0.185 37.824 38.000 0.016 0.000 1.067 54 I HN 0.185 nan 8.210 nan 0.000 0.413 55 S N 0.452 116.153 115.700 0.002 0.000 2.399 55 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 55 S C 1.914 176.512 174.600 -0.004 0.000 1.022 55 S CA 1.449 59.647 58.200 -0.004 0.000 0.983 55 S CB -0.389 62.805 63.200 -0.011 0.000 0.803 55 S HN 0.643 nan 8.310 nan 0.000 0.480 56 G N 1.092 109.891 108.800 -0.002 0.000 2.939 56 G HA2 0.012 3.972 3.960 -0.000 0.000 0.210 56 G HA3 0.012 3.972 3.960 -0.000 0.000 0.210 56 G C 0.387 175.284 174.900 -0.005 0.000 1.160 56 G CA -0.389 44.708 45.100 -0.005 0.000 0.770 56 G HN 0.349 nan 8.290 nan 0.000 0.543 57 N N 1.336 120.038 118.700 0.003 0.000 2.440 57 N HA 0.075 4.815 4.740 -0.000 0.000 0.265 57 N C -1.495 173.999 175.510 -0.027 0.000 1.239 57 N CA -1.138 51.913 53.050 0.001 0.000 0.909 57 N CB 1.981 40.487 38.487 0.033 0.000 1.066 57 N HN -0.077 nan 8.380 nan 0.000 0.474 58 P HA -0.052 nan 4.420 nan 0.000 0.217 58 P C 0.829 178.055 177.300 -0.123 0.000 1.150 58 P CA 0.991 64.052 63.100 -0.066 0.000 0.832 58 P CB 0.351 32.016 31.700 -0.059 0.000 0.787 59 N N -0.537 118.036 118.700 -0.212 0.000 2.188 59 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 59 N C 1.765 176.995 175.510 -0.467 0.000 1.018 59 N CA 1.005 53.757 53.050 -0.496 0.000 0.858 59 N CB -0.881 37.105 38.487 -0.834 0.000 0.989 59 N HN 0.016 nan 8.380 nan 0.000 0.426 60 V N 2.003 121.825 119.914 -0.153 0.000 2.295 60 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 60 V C 2.258 178.372 176.094 0.034 0.000 1.049 60 V CA 1.604 63.938 62.300 0.057 0.000 1.024 60 V CB -0.387 31.479 31.823 0.072 0.000 0.648 60 V HN 0.292 nan 8.190 nan 0.000 0.447 61 K N 0.178 120.571 120.400 -0.012 0.000 2.026 61 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 61 K C 2.295 178.895 176.600 0.001 0.000 1.048 61 K CA 1.544 57.827 56.287 -0.007 0.000 0.929 61 K CB -0.434 32.054 32.500 -0.020 0.000 0.713 61 K HN 0.477 nan 8.250 nan 0.000 0.439 62 A N 0.671 123.478 122.820 -0.021 0.000 1.930 62 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 62 A C 1.950 179.569 177.584 0.059 0.000 1.175 62 A CA 1.711 53.746 52.037 -0.004 0.000 0.627 62 A CB -0.649 18.325 19.000 -0.043 0.000 0.815 62 A HN 0.383 nan 8.150 nan 0.000 0.443 63 H N -0.543 118.529 119.070 0.004 0.000 2.395 63 H HA 0.068 4.624 4.556 -0.000 0.000 0.299 63 H C 2.136 177.545 175.328 0.134 0.000 1.070 63 H CA 1.588 57.716 56.048 0.134 0.000 1.356 63 H CB -0.459 29.506 29.762 0.339 0.000 1.401 63 H HN 0.331 nan 8.280 nan 0.000 0.524 64 G N 0.634 109.482 108.800 0.079 0.000 2.440 64 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 64 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 64 G C 1.700 176.611 174.900 0.019 0.000 1.154 64 G CA 0.894 46.013 45.100 0.031 0.000 0.767 64 G HN 0.451 nan 8.290 nan 0.000 0.552 65 K N 0.493 120.904 120.400 0.018 0.000 2.057 65 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 65 K C 2.468 179.095 176.600 0.045 0.000 1.049 65 K CA 1.312 57.618 56.287 0.032 0.000 0.931 65 K CB -0.179 32.333 32.500 0.021 0.000 0.714 65 K HN 0.199 nan 8.250 nan 0.000 0.440 66 K N 0.240 120.640 120.400 -0.001 0.000 2.057 66 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 66 K C 2.034 178.637 176.600 0.006 0.000 1.049 66 K CA 1.405 57.688 56.287 -0.007 0.000 0.931 66 K CB -0.043 32.431 32.500 -0.043 0.000 0.714 66 K HN 0.025 nan 8.250 nan 0.000 0.440 67 V N 1.837 121.722 119.914 -0.048 0.000 2.343 67 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 67 V C 2.259 178.526 176.094 0.289 0.000 1.051 67 V CA 1.393 63.742 62.300 0.081 0.000 1.036 67 V CB -0.333 31.541 31.823 0.085 0.000 0.654 67 V HN 0.316 nan 8.190 nan 0.000 0.451 68 L N -0.211 121.189 121.223 0.295 0.000 2.156 68 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 68 L C 2.555 179.728 176.870 0.505 0.000 1.095 68 L CA 1.902 57.020 54.840 0.462 0.000 0.770 68 L CB -1.418 40.837 42.059 0.326 0.000 0.914 68 L HN 0.412 nan 8.230 nan 0.000 0.439 69 T N -0.112 114.630 114.554 0.313 0.000 2.788 69 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 69 T C 2.013 176.840 174.700 0.212 0.000 1.044 69 T CA 1.687 63.947 62.100 0.266 0.000 1.139 69 T CB -0.081 68.877 68.868 0.150 0.000 0.867 69 T HN 0.526 nan 8.240 nan 0.000 0.454 70 S N 0.655 116.457 115.700 0.170 0.000 2.453 70 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 70 S C 1.715 176.390 174.600 0.124 0.000 1.005 70 S CA 0.400 58.654 58.200 0.091 0.000 0.949 70 S CB -0.749 62.502 63.200 0.085 0.000 0.774 70 S HN 0.370 nan 8.310 nan 0.000 0.510 71 F N 2.813 122.848 119.950 0.142 0.000 2.259 71 F HA 0.204 4.731 4.527 -0.000 0.000 0.298 71 F C 2.652 178.258 175.800 -0.323 0.000 1.088 71 F CA 0.696 58.690 58.000 -0.009 0.000 1.358 71 F CB -0.919 38.077 39.000 -0.007 0.000 1.040 71 F HN 0.370 nan 8.300 nan 0.000 0.505 72 G N -0.633 108.138 108.800 -0.048 0.000 2.432 72 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 72 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 72 G C 1.415 176.236 174.900 -0.131 0.000 1.135 72 G CA 1.046 46.048 45.100 -0.163 0.000 0.767 72 G HN 0.220 nan 8.290 nan 0.000 0.550 73 D N 0.791 121.150 120.400 -0.069 0.000 2.219 73 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 73 D C 2.758 178.969 176.300 -0.149 0.000 0.970 73 D CA 0.986 54.904 54.000 -0.136 0.000 0.851 73 D CB -0.110 40.550 40.800 -0.233 0.000 0.943 73 D HN 0.326 nan 8.370 nan 0.000 0.488 74 A N 0.584 123.377 122.820 -0.045 0.000 1.897 74 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 74 A C 2.501 179.975 177.584 -0.183 0.000 1.181 74 A CA 0.800 52.852 52.037 0.025 0.000 0.620 74 A CB -0.592 18.502 19.000 0.157 0.000 0.821 74 A HN 0.117 nan 8.150 nan 0.000 0.443 75 V N 0.291 120.011 119.914 -0.323 0.000 2.407 75 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 75 V C 2.421 178.346 176.094 -0.282 0.000 1.055 75 V CA 2.343 64.386 62.300 -0.427 0.000 1.049 75 V CB -0.652 30.763 31.823 -0.680 0.000 0.662 75 V HN 0.533 nan 8.190 nan 0.000 0.455 76 K N 0.327 120.609 120.400 -0.197 0.000 2.097 76 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 76 K C 0.599 177.124 176.600 -0.125 0.000 1.050 76 K CA 1.008 57.221 56.287 -0.123 0.000 0.938 76 K CB -0.060 32.392 32.500 -0.080 0.000 0.718 76 K HN 0.491 nan 8.250 nan 0.000 0.442 77 N N 1.235 119.855 118.700 -0.134 0.000 2.818 77 N HA 0.120 4.860 4.740 -0.000 0.000 0.301 77 N C 0.519 175.968 175.510 -0.102 0.000 1.821 77 N CA 0.006 52.993 53.050 -0.105 0.000 0.930 77 N CB 0.954 39.385 38.487 -0.094 0.000 1.263 77 N HN 0.031 nan 8.380 nan 0.000 0.487 78 L N -0.083 121.032 121.223 -0.180 0.000 2.083 78 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 78 L C 1.398 178.266 176.870 -0.003 0.000 1.083 78 L CA 1.311 55.986 54.840 -0.274 0.000 0.752 78 L CB -0.020 41.643 42.059 -0.661 0.000 0.899 78 L HN 0.186 nan 8.230 nan 0.000 0.433 79 D N -0.904 119.518 120.400 0.037 0.000 2.348 79 D HA -0.068 4.572 4.640 -0.000 0.000 0.211 79 D C 0.699 177.034 176.300 0.058 0.000 0.998 79 D CA 0.607 54.677 54.000 0.117 0.000 0.873 79 D CB 0.054 40.906 40.800 0.088 0.000 0.925 79 D HN 0.189 nan 8.370 nan 0.000 0.524 80 N N 0.460 119.179 118.700 0.031 0.000 2.541 80 N HA 0.183 4.923 4.740 -0.000 0.000 0.297 80 N C 1.044 176.575 175.510 0.035 0.000 1.503 80 N CA -0.090 52.970 53.050 0.016 0.000 0.919 80 N CB 0.113 38.591 38.487 -0.014 0.000 1.305 80 N HN -0.021 nan 8.380 nan 0.000 0.501 81 I N -0.103 120.523 120.570 0.094 0.000 2.252 81 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 81 I C 2.351 178.604 176.117 0.227 0.000 1.102 81 I CA 0.892 62.315 61.300 0.205 0.000 1.385 81 I CB 0.004 38.131 38.000 0.211 0.000 1.064 81 I HN 0.311 nan 8.210 nan 0.000 0.414 82 K N 1.207 121.679 120.400 0.120 0.000 2.044 82 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 82 K C 2.044 178.682 176.600 0.063 0.000 1.049 82 K CA 1.993 58.331 56.287 0.084 0.000 0.927 82 K CB -0.442 32.089 32.500 0.051 0.000 0.713 82 K HN 0.393 nan 8.250 nan 0.000 0.443 83 G N -0.616 108.201 108.800 0.028 0.000 2.464 83 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 83 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 83 G C 1.315 176.182 174.900 -0.055 0.000 1.138 83 G CA 0.961 46.055 45.100 -0.010 0.000 0.793 83 G HN 0.357 nan 8.290 nan 0.000 0.539 84 T N 0.774 115.273 114.554 -0.092 0.000 2.867 84 T HA -0.013 4.336 4.350 -0.000 0.000 0.268 84 T C 1.297 175.727 174.700 -0.451 0.000 1.057 84 T CA 0.627 62.548 62.100 -0.299 0.000 1.136 84 T CB -0.230 68.383 68.868 -0.425 0.000 0.874 84 T HN 0.258 nan 8.240 nan 0.000 0.466 85 F N 0.563 120.454 119.950 -0.100 0.000 2.668 85 F HA 0.552 5.079 4.527 -0.000 0.000 0.297 85 F C 1.855 177.596 175.800 -0.098 0.000 1.124 85 F CA -0.780 57.146 58.000 -0.123 0.000 1.353 85 F CB -0.333 38.559 39.000 -0.181 0.000 0.992 85 F HN 0.073 nan 8.300 nan 0.000 0.524 86 A N -0.118 122.719 122.820 0.028 0.000 1.877 86 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 86 A C 2.224 179.810 177.584 0.002 0.000 1.186 86 A CA 1.543 53.586 52.037 0.008 0.000 0.620 86 A CB -0.454 18.538 19.000 -0.013 0.000 0.822 86 A HN 0.402 nan 8.150 nan 0.000 0.443 87 Q N -0.658 119.134 119.800 -0.013 0.000 2.050 87 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 87 Q C 2.084 178.097 176.000 0.022 0.000 0.980 87 Q CA 1.373 57.170 55.803 -0.010 0.000 0.840 87 Q CB -0.263 28.459 28.738 -0.027 0.000 0.898 87 Q HN 0.678 nan 8.270 nan 0.000 0.424 88 L N -0.030 121.229 121.223 0.059 0.000 2.201 88 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 88 L C 2.564 179.557 176.870 0.205 0.000 1.105 88 L CA 0.599 55.532 54.840 0.156 0.000 0.775 88 L CB -0.337 41.839 42.059 0.195 0.000 0.913 88 L HN 0.187 nan 8.230 nan 0.000 0.440 89 S N -0.111 115.644 115.700 0.092 0.000 2.356 89 S HA -0.258 4.212 4.470 -0.000 0.000 0.223 89 S C 1.967 176.582 174.600 0.025 0.000 1.032 89 S CA 1.739 59.982 58.200 0.072 0.000 1.005 89 S CB -0.066 63.150 63.200 0.026 0.000 0.867 89 S HN 0.500 nan 8.310 nan 0.000 0.449 90 E N 0.011 120.199 120.200 -0.020 0.000 2.051 90 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 90 E C 2.146 178.695 176.600 -0.086 0.000 0.991 90 E CA 1.398 57.751 56.400 -0.079 0.000 0.799 90 E CB -0.324 29.342 29.700 -0.057 0.000 0.748 90 E HN 0.482 nan 8.360 nan 0.000 0.449 91 L N 0.605 121.807 121.223 -0.035 0.000 1.989 91 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 91 L C 2.051 178.838 176.870 -0.139 0.000 1.071 91 L CA 2.250 57.036 54.840 -0.089 0.000 0.749 91 L CB -0.523 41.487 42.059 -0.083 0.000 0.890 91 L HN 0.216 nan 8.230 nan 0.000 0.431 92 H N -2.368 116.698 119.070 -0.007 0.000 2.462 92 H HA -0.118 4.438 4.556 -0.000 0.000 0.292 92 H C 2.278 177.612 175.328 0.009 0.000 1.049 92 H CA 1.532 57.634 56.048 0.089 0.000 1.334 92 H CB -0.329 29.643 29.762 0.350 0.000 1.404 92 H HN 0.554 nan 8.280 nan 0.000 0.544 93 C N 0.116 119.318 119.300 -0.164 0.000 2.576 93 C HA -0.057 4.403 4.460 -0.000 0.000 0.281 93 C C 2.233 177.008 174.990 -0.359 0.000 1.292 93 C CA 0.822 59.480 59.018 -0.600 0.000 1.697 93 C CB -0.334 26.683 27.740 -1.204 0.000 2.109 93 C HN 0.534 nan 8.230 nan 0.000 0.497 94 D N 0.100 120.320 120.400 -0.301 0.000 2.183 94 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 94 D C 2.193 178.297 176.300 -0.327 0.000 0.962 94 D CA 1.076 54.934 54.000 -0.238 0.000 0.849 94 D CB -0.232 40.476 40.800 -0.153 0.000 0.978 94 D HN 0.600 nan 8.370 nan 0.000 0.488 95 K N -0.215 119.985 120.400 -0.334 0.000 2.244 95 K HA 0.217 4.537 4.320 -0.000 0.000 0.200 95 K C 2.003 178.336 176.600 -0.445 0.000 1.052 95 K CA 0.150 56.249 56.287 -0.312 0.000 0.980 95 K CB 0.678 33.076 32.500 -0.170 0.000 0.838 95 K HN 0.033 nan 8.250 nan 0.000 0.481 96 L N -0.239 120.739 121.223 -0.409 0.000 2.515 96 L HA 0.130 4.470 4.340 -0.000 0.000 0.223 96 L C -0.186 176.683 176.870 -0.001 0.000 1.079 96 L CA 0.016 54.742 54.840 -0.191 0.000 0.857 96 L CB -0.132 41.819 42.059 -0.179 0.000 1.050 96 L HN 0.311 nan 8.230 nan 0.000 0.476 97 H N -0.969 118.175 119.070 0.122 0.000 2.839 97 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 97 H C -0.199 175.296 175.328 0.279 0.000 1.224 97 H CA 0.130 56.288 56.048 0.183 0.000 1.144 97 H CB -2.238 27.620 29.762 0.160 0.000 1.372 97 H HN 0.091 nan 8.280 nan 0.000 0.408 98 V N 1.479 121.514 119.914 0.202 0.000 2.432 98 V HA 0.039 4.159 4.120 -0.000 0.000 0.271 98 V C 1.151 177.220 176.094 -0.041 0.000 1.046 98 V CA -0.365 61.888 62.300 -0.078 0.000 0.945 98 V CB 1.886 33.515 31.823 -0.323 0.000 0.992 98 V HN 0.294 nan 8.190 nan 0.000 0.471 99 D N 6.781 127.144 120.400 -0.061 0.000 2.425 99 D HA 0.092 4.732 4.640 -0.000 0.000 0.247 99 D C -1.601 174.357 176.300 -0.570 0.000 1.147 99 D CA -1.343 52.547 54.000 -0.184 0.000 0.879 99 D CB 2.114 42.881 40.800 -0.055 0.000 1.179 99 D HN 0.256 nan 8.370 nan 0.000 0.456 100 P HA -0.150 nan 4.420 nan 0.000 0.220 100 P C 0.932 177.928 177.300 -0.506 0.000 1.144 100 P CA 0.828 63.386 63.100 -0.904 0.000 0.800 100 P CB 0.311 31.670 31.700 -0.569 0.000 0.772 101 E N 0.131 120.151 120.200 -0.299 0.000 2.153 101 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 101 E C 1.704 178.228 176.600 -0.126 0.000 0.988 101 E CA 1.319 57.634 56.400 -0.141 0.000 0.811 101 E CB -0.966 28.683 29.700 -0.085 0.000 0.746 101 E HN 0.171 nan 8.360 nan 0.000 0.466 102 N N -0.321 118.254 118.700 -0.208 0.000 2.309 102 N HA -0.128 4.612 4.740 -0.000 0.000 0.182 102 N C 1.297 176.787 175.510 -0.035 0.000 1.018 102 N CA 0.859 53.840 53.050 -0.114 0.000 0.876 102 N CB -0.240 38.185 38.487 -0.104 0.000 0.972 102 N HN 0.229 nan 8.380 nan 0.000 0.434 103 F N 1.793 121.714 119.950 -0.048 0.000 2.134 103 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 103 F C 2.385 178.185 175.800 -0.000 0.000 1.097 103 F CA 0.646 58.616 58.000 -0.050 0.000 1.264 103 F CB -0.734 38.196 39.000 -0.116 0.000 1.001 103 F HN -0.037 nan 8.300 nan 0.000 0.479 104 R N 0.239 120.835 120.500 0.160 0.000 2.081 104 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 104 R C 2.233 178.577 176.300 0.074 0.000 1.131 104 R CA 1.292 57.457 56.100 0.108 0.000 0.960 104 R CB -0.768 29.570 30.300 0.063 0.000 0.856 104 R HN 0.297 nan 8.270 nan 0.000 0.436 105 L N 0.354 121.579 121.223 0.003 0.000 2.046 105 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 105 L C 2.378 179.277 176.870 0.047 0.000 1.077 105 L CA 0.691 55.478 54.840 -0.089 0.000 0.747 105 L CB -0.465 41.355 42.059 -0.399 0.000 0.896 105 L HN 0.172 nan 8.230 nan 0.000 0.432 106 L N 0.437 121.724 121.223 0.106 0.000 2.083 106 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 106 L C 2.365 179.328 176.870 0.155 0.000 1.083 106 L CA 2.046 56.983 54.840 0.162 0.000 0.752 106 L CB -1.159 41.032 42.059 0.220 0.000 0.899 106 L HN 0.143 nan 8.230 nan 0.000 0.433 107 G N -1.171 107.734 108.800 0.176 0.000 2.418 107 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 107 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 107 G C 1.282 176.255 174.900 0.122 0.000 1.158 107 G CA 0.864 46.063 45.100 0.164 0.000 0.771 107 G HN 0.405 nan 8.290 nan 0.000 0.545 108 D N 0.574 121.048 120.400 0.123 0.000 2.117 108 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 108 D C 2.589 178.952 176.300 0.104 0.000 0.987 108 D CA 0.412 54.485 54.000 0.122 0.000 0.829 108 D CB -0.169 40.710 40.800 0.131 0.000 0.961 108 D HN 0.344 nan 8.370 nan 0.000 0.460 109 I N 0.367 121.006 120.570 0.115 0.000 2.179 109 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 109 I C 2.396 178.518 176.117 0.009 0.000 1.088 109 I CA 0.580 61.931 61.300 0.085 0.000 1.357 109 I CB -0.279 37.795 38.000 0.123 0.000 1.051 109 I HN 0.043 nan 8.210 nan 0.000 0.409 110 L N 0.869 122.084 121.223 -0.014 0.000 2.042 110 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 110 L C 2.408 179.192 176.870 -0.142 0.000 1.076 110 L CA 1.747 56.522 54.840 -0.108 0.000 0.749 110 L CB -0.581 41.355 42.059 -0.205 0.000 0.893 110 L HN -0.039 nan 8.230 nan 0.000 0.432 111 V N -0.136 119.748 119.914 -0.051 0.000 2.287 111 V HA -0.334 3.785 4.120 -0.000 0.000 0.248 111 V C 2.508 178.483 176.094 -0.198 0.000 1.053 111 V CA 2.319 64.597 62.300 -0.036 0.000 1.027 111 V CB -0.493 31.425 31.823 0.159 0.000 0.646 111 V HN 0.456 nan 8.190 nan 0.000 0.447 112 I N -0.604 119.907 120.570 -0.098 0.000 2.226 112 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 112 I C 2.234 178.254 176.117 -0.162 0.000 1.100 112 I CA 1.693 62.928 61.300 -0.108 0.000 1.374 112 I CB -0.301 37.683 38.000 -0.027 0.000 1.057 112 I HN 0.237 nan 8.210 nan 0.000 0.413 113 I N 0.327 120.809 120.570 -0.145 0.000 2.226 113 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 113 I C 2.361 178.380 176.117 -0.163 0.000 1.100 113 I CA 1.429 62.663 61.300 -0.110 0.000 1.374 113 I CB -0.239 37.687 38.000 -0.125 0.000 1.057 113 I HN 0.156 nan 8.210 nan 0.000 0.413 114 L N 0.095 121.105 121.223 -0.355 0.000 2.093 114 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 114 L C 2.790 179.307 176.870 -0.588 0.000 1.085 114 L CA 1.227 55.807 54.840 -0.433 0.000 0.755 114 L CB -0.744 40.871 42.059 -0.741 0.000 0.904 114 L HN 0.239 nan 8.230 nan 0.000 0.435 115 A N 0.105 122.366 122.820 -0.932 0.000 1.902 115 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 115 A C 2.519 179.987 177.584 -0.193 0.000 1.181 115 A CA 1.796 53.444 52.037 -0.648 0.000 0.623 115 A CB -0.692 18.075 19.000 -0.387 0.000 0.818 115 A HN 0.397 nan 8.150 nan 0.000 0.443 116 A N -1.234 121.498 122.820 -0.148 0.000 1.930 116 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 116 A C 1.970 179.458 177.584 -0.159 0.000 1.175 116 A CA 1.843 53.816 52.037 -0.107 0.000 0.627 116 A CB -0.732 18.215 19.000 -0.088 0.000 0.815 116 A HN 0.643 nan 8.150 nan 0.000 0.443 117 H N -2.392 116.526 119.070 -0.253 0.000 2.403 117 H HA 0.115 4.671 4.556 -0.000 0.000 0.298 117 H C 1.174 176.193 175.328 -0.516 0.000 1.059 117 H CA 1.763 57.558 56.048 -0.421 0.000 1.363 117 H CB -0.079 29.331 29.762 -0.587 0.000 1.410 117 H HN 0.556 nan 8.280 nan 0.000 0.528 118 F N -0.970 118.970 119.950 -0.017 0.000 2.717 118 F HA 0.234 4.761 4.527 -0.000 0.000 0.295 118 F C 2.002 177.830 175.800 0.046 0.000 1.117 118 F CA 0.517 58.531 58.000 0.022 0.000 1.361 118 F CB 0.103 39.142 39.000 0.064 0.000 1.112 118 F HN 0.299 nan 8.300 nan 0.000 0.594 119 G N 1.049 109.943 108.800 0.156 0.000 2.634 119 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.318 119 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.318 119 G C 1.284 176.288 174.900 0.173 0.000 1.207 119 G CA 0.823 45.992 45.100 0.116 0.000 0.987 119 G HN 0.285 nan 8.290 nan 0.000 0.547 120 K N 0.445 120.922 120.400 0.129 0.000 2.365 120 K HA 0.003 4.323 4.320 -0.000 0.000 0.199 120 K C 1.830 178.509 176.600 0.131 0.000 1.045 120 K CA 1.233 57.588 56.287 0.114 0.000 0.962 120 K CB -0.106 32.439 32.500 0.075 0.000 0.759 120 K HN 0.431 nan 8.250 nan 0.000 0.469 121 D N -0.138 120.366 120.400 0.173 0.000 2.224 121 D HA -0.126 4.514 4.640 -0.000 0.000 0.205 121 D C 0.080 176.484 176.300 0.175 0.000 0.965 121 D CA 0.615 54.714 54.000 0.165 0.000 0.852 121 D CB 0.028 40.950 40.800 0.204 0.000 0.947 121 D HN 0.086 nan 8.370 nan 0.000 0.494 122 F N 2.745 122.744 119.950 0.081 0.000 2.661 122 F HA 0.066 4.593 4.527 -0.000 0.000 0.356 122 F C 0.854 176.686 175.800 0.054 0.000 1.244 122 F CA -0.532 57.497 58.000 0.048 0.000 1.290 122 F CB -0.579 38.457 39.000 0.060 0.000 1.677 122 F HN -0.269 nan 8.300 nan 0.000 0.649 123 T N 1.740 116.240 114.554 -0.091 0.000 2.802 123 T HA 0.162 4.512 4.350 -0.000 0.000 0.305 123 T C -1.511 173.102 174.700 -0.143 0.000 1.053 123 T CA -1.413 60.647 62.100 -0.067 0.000 1.058 123 T CB 0.994 69.837 68.868 -0.042 0.000 0.988 123 T HN 0.167 nan 8.240 nan 0.000 0.539 124 P HA -0.121 nan 4.420 nan 0.000 0.216 124 P C 1.498 178.752 177.300 -0.077 0.000 1.150 124 P CA 1.156 64.227 63.100 -0.049 0.000 0.843 124 P CB 0.065 31.759 31.700 -0.010 0.000 0.787 125 E N -1.285 118.873 120.200 -0.070 0.000 2.077 125 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 125 E C 1.939 178.485 176.600 -0.091 0.000 0.989 125 E CA 1.101 57.465 56.400 -0.059 0.000 0.800 125 E CB -0.517 29.160 29.700 -0.037 0.000 0.746 125 E HN 0.154 nan 8.360 nan 0.000 0.452 126 C N 0.892 120.088 119.300 -0.174 0.000 2.429 126 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 126 C C 2.841 177.622 174.990 -0.349 0.000 1.262 126 C CA 1.461 60.334 59.018 -0.242 0.000 1.733 126 C CB -0.911 26.599 27.740 -0.383 0.000 2.010 126 C HN 0.553 nan 8.230 nan 0.000 0.483 127 Q N 0.240 119.695 119.800 -0.575 0.000 2.050 127 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 127 Q C 2.330 178.349 176.000 0.031 0.000 0.980 127 Q CA 2.023 57.643 55.803 -0.304 0.000 0.840 127 Q CB -0.316 28.364 28.738 -0.098 0.000 0.898 127 Q HN 0.736 nan 8.270 nan 0.000 0.424 128 A N 0.731 123.550 122.820 -0.001 0.000 1.908 128 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 128 A C 2.264 179.892 177.584 0.073 0.000 1.181 128 A CA 1.799 53.859 52.037 0.038 0.000 0.627 128 A CB -0.955 18.048 19.000 0.005 0.000 0.818 128 A HN 0.575 nan 8.150 nan 0.000 0.445 129 A N -1.693 121.167 122.820 0.067 0.000 1.898 129 A HA -0.119 4.200 4.320 -0.000 0.000 0.216 129 A C 1.972 179.596 177.584 0.067 0.000 1.181 129 A CA 1.338 53.421 52.037 0.076 0.000 0.620 129 A CB -0.802 18.190 19.000 -0.012 0.000 0.819 129 A HN 0.732 nan 8.150 nan 0.000 0.442 130 W N -0.657 120.692 121.300 0.083 0.000 2.418 130 W HA -0.035 4.625 4.660 -0.000 0.000 0.292 130 W C 2.533 179.145 176.519 0.153 0.000 1.213 130 W CA 1.334 58.758 57.345 0.132 0.000 1.283 130 W CB -0.111 29.469 29.460 0.200 0.000 1.119 130 W HN 0.444 nan 8.180 nan 0.000 0.542 131 Q N 1.291 121.299 119.800 0.346 0.000 2.119 131 Q HA -0.193 4.147 4.340 -0.000 0.000 0.201 131 Q C 2.050 178.162 176.000 0.188 0.000 0.972 131 Q CA 1.937 57.886 55.803 0.243 0.000 0.847 131 Q CB -0.389 28.459 28.738 0.184 0.000 0.903 131 Q HN 0.208 nan 8.270 nan 0.000 0.433 132 K N -0.599 119.898 120.400 0.162 0.000 2.063 132 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 132 K C 1.919 178.666 176.600 0.244 0.000 1.048 132 K CA 1.432 57.792 56.287 0.122 0.000 0.928 132 K CB -0.325 32.201 32.500 0.043 0.000 0.713 132 K HN 0.311 nan 8.250 nan 0.000 0.442 133 L N 1.042 122.470 121.223 0.341 0.000 1.994 133 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 133 L C 2.191 179.217 176.870 0.261 0.000 1.071 133 L CA 1.819 56.846 54.840 0.313 0.000 0.745 133 L CB -0.651 41.393 42.059 -0.025 0.000 0.892 133 L HN 0.209 nan 8.230 nan 0.000 0.431 134 V N -2.356 117.730 119.914 0.286 0.000 2.626 134 V HA -0.176 3.944 4.120 -0.000 0.000 0.252 134 V C 2.629 178.844 176.094 0.201 0.000 1.067 134 V CA 1.810 64.300 62.300 0.317 0.000 1.081 134 V CB -1.086 30.911 31.823 0.290 0.000 0.686 134 V HN 0.540 nan 8.190 nan 0.000 0.468 135 R N 0.077 120.676 120.500 0.165 0.000 2.073 135 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 135 R C 2.233 178.597 176.300 0.106 0.000 1.120 135 R CA 1.645 57.816 56.100 0.119 0.000 0.967 135 R CB -0.232 30.119 30.300 0.086 0.000 0.862 135 R HN 0.518 nan 8.270 nan 0.000 0.436 136 V N 0.275 120.259 119.914 0.116 0.000 2.515 136 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 136 V C 2.299 178.409 176.094 0.027 0.000 1.058 136 V CA 1.228 63.597 62.300 0.115 0.000 1.064 136 V CB -0.030 31.905 31.823 0.187 0.000 0.675 136 V HN 0.147 nan 8.190 nan 0.000 0.461 137 V N 0.358 120.226 119.914 -0.077 0.000 2.307 137 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 137 V C 2.720 178.564 176.094 -0.417 0.000 1.045 137 V CA 1.973 64.014 62.300 -0.432 0.000 1.024 137 V CB -1.051 30.454 31.823 -0.529 0.000 0.651 137 V HN 0.552 nan 8.190 nan 0.000 0.449 138 A N -0.766 121.957 122.820 -0.161 0.000 1.908 138 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 138 A C 2.264 179.836 177.584 -0.019 0.000 1.181 138 A CA 2.095 54.085 52.037 -0.078 0.000 0.627 138 A CB -0.955 18.113 19.000 0.114 0.000 0.818 138 A HN 0.721 nan 8.150 nan 0.000 0.445 139 H N -0.142 118.904 119.070 -0.040 0.000 2.387 139 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 139 H C 2.178 177.490 175.328 -0.027 0.000 1.090 139 H CA 1.532 57.588 56.048 0.013 0.000 1.332 139 H CB -0.078 29.702 29.762 0.029 0.000 1.386 139 H HN 0.420 nan 8.280 nan 0.000 0.516 140 A N 0.707 123.437 122.820 -0.149 0.000 2.015 140 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 140 A C 2.560 180.021 177.584 -0.206 0.000 1.163 140 A CA 0.791 52.721 52.037 -0.178 0.000 0.646 140 A CB -0.480 18.451 19.000 -0.116 0.000 0.806 140 A HN 0.418 nan 8.150 nan 0.000 0.448 141 L N -1.483 119.536 121.223 -0.340 0.000 2.375 141 L HA 0.084 4.424 4.340 -0.000 0.000 0.215 141 L C 2.516 179.339 176.870 -0.078 0.000 1.108 141 L CA 0.729 55.328 54.840 -0.401 0.000 0.830 141 L CB -0.035 41.366 42.059 -1.097 0.000 0.959 141 L HN 0.356 nan 8.230 nan 0.000 0.457 142 A N -0.700 122.071 122.820 -0.081 0.000 2.275 142 A HA -0.015 4.305 4.320 -0.000 0.000 0.212 142 A C 2.224 179.655 177.584 -0.255 0.000 1.201 142 A CA 0.072 52.011 52.037 -0.162 0.000 0.843 142 A CB -0.373 18.451 19.000 -0.294 0.000 0.873 142 A HN 0.243 nan 8.150 nan 0.000 0.492 143 R N 0.560 120.976 120.500 -0.139 0.000 2.091 143 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 143 R C 1.194 177.485 176.300 -0.016 0.000 1.136 143 R CA 1.692 57.723 56.100 -0.114 0.000 0.959 143 R CB -0.124 30.106 30.300 -0.117 0.000 0.856 143 R HN 0.404 nan 8.270 nan 0.000 0.437 144 K N -0.745 119.663 120.400 0.014 0.000 2.444 144 K HA -0.016 4.304 4.320 -0.000 0.000 0.193 144 K C 1.067 177.628 176.600 -0.064 0.000 1.024 144 K CA 0.270 56.541 56.287 -0.026 0.000 1.077 144 K CB 0.342 32.802 32.500 -0.067 0.000 0.833 144 K HN 0.315 nan 8.250 nan 0.000 0.517 145 Y N -0.401 119.814 120.300 -0.143 0.000 2.347 145 Y HA 0.004 4.554 4.550 -0.000 0.000 0.294 145 Y C 1.232 177.138 175.900 0.011 0.000 1.117 145 Y CA 0.394 58.430 58.100 -0.106 0.000 1.184 145 Y CB 0.073 38.397 38.460 -0.227 0.000 1.047 145 Y HN 0.096 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.185 119.070 0.192 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.114 56.048 0.109 0.000 1.023 146 H CB 0.000 29.807 29.762 0.075 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496