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 2a11_1_A DATA FIRST_RESID 2 DATA SEQUENCE IRSRQPLLDA LGVDLPDELL SLALTHRSYA YENGGLPTNE RLEFLGDAVL DATA SEQUENCE GLTITDALFH RHPDRSEGDL AKLRASVVNT QALADVARRL CAEGLGVHVL DATA SEQUENCE LGRGEANTGG ADKSSILADG MESLLGAIYL QHGMEKAREV ILRLFGPLLD DATA SEQUENCE AAPT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.056 176.117 -0.102 0.000 1.063 2 I CA 0.000 61.167 61.300 -0.221 0.000 1.566 2 I CB 0.000 37.896 38.000 -0.173 0.000 1.214 3 R N 1.235 121.697 120.500 -0.063 0.000 2.458 3 R HA -0.278 4.062 4.340 -0.000 0.000 0.159 3 R C 0.822 177.161 176.300 0.065 0.000 0.706 3 R CA 2.303 58.407 56.100 0.006 0.000 0.189 3 R CB -1.693 28.609 30.300 0.003 0.000 0.585 3 R HN 0.573 nan 8.270 nan 0.000 0.225 4 S N 0.250 115.991 115.700 0.068 0.000 2.525 4 S HA 0.106 4.576 4.470 -0.000 0.000 0.285 4 S C 0.646 175.335 174.600 0.148 0.000 1.283 4 S CA 0.046 58.296 58.200 0.082 0.000 1.072 4 S CB 0.411 63.645 63.200 0.056 0.000 0.867 4 S HN 0.356 nan 8.310 nan 0.000 0.492 5 R N 2.886 123.435 120.500 0.083 0.000 2.359 5 R HA 0.091 4.431 4.340 -0.000 0.000 0.231 5 R C 1.748 178.022 176.300 -0.044 0.000 0.913 5 R CA -0.102 55.999 56.100 0.002 0.000 1.075 5 R CB 0.033 30.320 30.300 -0.022 0.000 1.087 5 R HN 0.572 nan 8.270 nan 0.000 0.515 6 Q N 1.806 121.605 119.800 -0.000 0.000 2.046 6 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 6 Q C -0.811 175.177 176.000 -0.020 0.000 0.975 6 Q CA 1.589 57.387 55.803 -0.009 0.000 0.836 6 Q CB -0.623 28.118 28.738 0.006 0.000 0.896 6 Q HN 0.149 nan 8.270 nan 0.000 0.428 7 P HA -0.181 nan 4.420 nan 0.000 0.221 7 P C 1.187 178.458 177.300 -0.049 0.000 1.145 7 P CA 1.046 64.144 63.100 -0.003 0.000 0.795 7 P CB 0.073 31.799 31.700 0.043 0.000 0.775 8 L N -0.838 120.306 121.223 -0.131 0.000 2.084 8 L HA -0.002 4.338 4.340 -0.000 0.000 0.202 8 L C 2.663 179.469 176.870 -0.107 0.000 1.074 8 L CA 0.904 55.626 54.840 -0.197 0.000 0.757 8 L CB -0.641 41.158 42.059 -0.434 0.000 0.918 8 L HN -0.138 nan 8.230 nan 0.000 0.444 9 L N -0.256 120.917 121.223 -0.084 0.000 2.261 9 L HA -0.250 4.090 4.340 -0.000 0.000 0.216 9 L C 2.007 178.863 176.870 -0.024 0.000 1.114 9 L CA 0.864 55.681 54.840 -0.039 0.000 0.777 9 L CB -0.505 41.540 42.059 -0.023 0.000 0.910 9 L HN 0.368 nan 8.230 nan 0.000 0.440 10 D N -0.081 120.302 120.400 -0.029 0.000 2.110 10 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 10 D C 2.262 178.550 176.300 -0.020 0.000 0.975 10 D CA 1.349 55.338 54.000 -0.020 0.000 0.839 10 D CB 0.008 40.799 40.800 -0.015 0.000 0.996 10 D HN 0.249 nan 8.370 nan 0.000 0.464 11 A N 1.301 124.105 122.820 -0.027 0.000 1.873 11 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 11 A C 2.191 179.765 177.584 -0.017 0.000 1.193 11 A CA 1.325 53.348 52.037 -0.024 0.000 0.629 11 A CB -0.858 18.123 19.000 -0.032 0.000 0.826 11 A HN 0.152 nan 8.150 nan 0.000 0.447 12 L N -1.328 119.886 121.223 -0.016 0.000 2.042 12 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 12 L C 2.187 179.062 176.870 0.007 0.000 1.076 12 L CA 2.088 56.931 54.840 0.004 0.000 0.749 12 L CB -1.141 40.925 42.059 0.011 0.000 0.893 12 L HN 0.854 nan 8.230 nan 0.000 0.432 13 G N -1.810 106.987 108.800 -0.004 0.000 2.175 13 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 13 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 13 G C 0.344 175.228 174.900 -0.026 0.000 0.982 13 G CA 0.490 45.583 45.100 -0.013 0.000 0.641 13 G HN 0.611 nan 8.290 nan 0.000 0.527 14 V N -3.112 116.797 119.914 -0.008 0.000 3.105 14 V HA 0.940 5.060 4.120 -0.000 0.000 0.311 14 V C -0.578 175.544 176.094 0.047 0.000 1.282 14 V CA -0.519 61.767 62.300 -0.023 0.000 1.065 14 V CB 1.946 33.762 31.823 -0.011 0.000 1.136 14 V HN 0.261 nan 8.190 nan 0.000 0.469 15 D N -0.620 119.853 120.400 0.121 0.000 2.481 15 D HA 0.716 5.356 4.640 -0.000 0.000 0.244 15 D C -1.245 175.160 176.300 0.175 0.000 1.057 15 D CA -0.345 53.727 54.000 0.120 0.000 0.848 15 D CB 1.737 42.584 40.800 0.079 0.000 1.388 15 D HN 0.790 nan 8.370 nan 0.000 0.475 16 L N 3.919 125.186 121.223 0.074 0.000 2.410 16 L HA 0.510 4.849 4.340 -0.000 0.000 0.270 16 L C -2.210 174.662 176.870 0.004 0.000 0.983 16 L CA -2.061 52.793 54.840 0.022 0.000 0.822 16 L CB 2.109 44.172 42.059 0.006 0.000 1.285 16 L HN 0.345 nan 8.230 nan 0.000 0.409 17 P HA -0.002 nan 4.420 nan 0.000 0.265 17 P C 0.001 177.296 177.300 -0.009 0.000 1.187 17 P CA -0.130 62.965 63.100 -0.009 0.000 0.766 17 P CB 0.644 32.332 31.700 -0.019 0.000 0.820 18 D N 2.533 122.930 120.400 -0.004 0.000 2.133 18 D HA -0.213 4.427 4.640 -0.000 0.000 0.192 18 D C 1.599 177.895 176.300 -0.007 0.000 1.001 18 D CA 1.489 55.486 54.000 -0.004 0.000 0.844 18 D CB -0.194 40.607 40.800 0.001 0.000 0.944 18 D HN 0.580 nan 8.370 nan 0.000 0.447 19 E N 1.218 121.415 120.200 -0.005 0.000 2.077 19 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 19 E C 2.417 179.011 176.600 -0.009 0.000 0.989 19 E CA 0.517 56.914 56.400 -0.005 0.000 0.800 19 E CB -0.857 28.842 29.700 -0.002 0.000 0.746 19 E HN 0.280 nan 8.360 nan 0.000 0.452 20 L N 0.667 121.882 121.223 -0.014 0.000 2.109 20 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 20 L C 2.397 179.257 176.870 -0.016 0.000 1.086 20 L CA 1.124 55.953 54.840 -0.017 0.000 0.760 20 L CB -0.574 41.468 42.059 -0.029 0.000 0.910 20 L HN 0.180 nan 8.230 nan 0.000 0.437 21 L N -1.244 119.969 121.223 -0.018 0.000 2.093 21 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 21 L C 2.372 179.227 176.870 -0.024 0.000 1.085 21 L CA 1.845 56.673 54.840 -0.020 0.000 0.755 21 L CB -0.835 41.211 42.059 -0.021 0.000 0.904 21 L HN 0.266 nan 8.230 nan 0.000 0.435 22 S N -0.383 115.302 115.700 -0.024 0.000 2.355 22 S HA -0.148 4.322 4.470 -0.000 0.000 0.222 22 S C 1.811 176.386 174.600 -0.042 0.000 1.031 22 S CA 1.477 59.654 58.200 -0.038 0.000 0.993 22 S CB -0.582 62.601 63.200 -0.029 0.000 0.859 22 S HN 0.482 nan 8.310 nan 0.000 0.453 23 L N 2.215 123.424 121.223 -0.023 0.000 2.012 23 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 23 L C 2.354 179.213 176.870 -0.019 0.000 1.073 23 L CA 2.096 56.925 54.840 -0.018 0.000 0.748 23 L CB -1.099 40.956 42.059 -0.007 0.000 0.891 23 L HN 0.256 nan 8.230 nan 0.000 0.431 24 A N -0.681 122.132 122.820 -0.013 0.000 1.948 24 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 24 A C 2.162 179.742 177.584 -0.007 0.000 1.177 24 A CA 2.102 54.137 52.037 -0.004 0.000 0.636 24 A CB -0.940 18.060 19.000 -0.000 0.000 0.815 24 A HN 0.532 nan 8.150 nan 0.000 0.449 25 L N -0.122 121.088 121.223 -0.023 0.000 2.591 25 L HA 0.040 4.380 4.340 -0.000 0.000 0.228 25 L C 0.121 176.960 176.870 -0.052 0.000 1.133 25 L CA -0.015 54.809 54.840 -0.026 0.000 0.880 25 L CB -0.197 41.842 42.059 -0.034 0.000 1.033 25 L HN 0.114 nan 8.230 nan 0.000 0.450 26 T N 0.369 114.889 114.554 -0.057 0.000 2.855 26 T HA 0.059 4.409 4.350 -0.000 0.000 0.290 26 T C 0.225 174.921 174.700 -0.006 0.000 0.941 26 T CA -0.146 61.915 62.100 -0.064 0.000 1.030 26 T CB -0.311 68.530 68.868 -0.046 0.000 0.935 26 T HN 0.120 nan 8.240 nan 0.000 0.564 27 H N 3.991 123.032 119.070 -0.048 0.000 2.707 27 H HA 0.075 4.631 4.556 -0.000 0.000 0.359 27 H C 1.747 177.029 175.328 -0.077 0.000 1.113 27 H CA -0.251 55.775 56.048 -0.037 0.000 1.422 27 H CB 0.818 30.575 29.762 -0.008 0.000 1.443 27 H HN 0.624 nan 8.280 nan 0.000 0.591 28 R N 1.909 121.999 120.500 -0.683 0.000 2.117 28 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 28 R C 1.832 177.789 176.300 -0.572 0.000 1.143 28 R CA 1.780 57.466 56.100 -0.690 0.000 0.968 28 R CB -0.721 29.153 30.300 -0.710 0.000 0.863 28 R HN 0.598 nan 8.270 nan 0.000 0.444 29 S N 0.742 116.458 115.700 0.027 0.000 2.353 29 S HA -0.292 4.178 4.470 -0.000 0.000 0.222 29 S C 2.063 176.730 174.600 0.113 0.000 1.035 29 S CA 1.150 59.460 58.200 0.183 0.000 1.025 29 S CB -1.083 62.302 63.200 0.310 0.000 0.902 29 S HN 0.571 nan 8.310 nan 0.000 0.440 30 Y N 2.888 123.213 120.300 0.041 0.000 2.128 30 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 30 Y C 2.736 178.619 175.900 -0.028 0.000 1.154 30 Y CA 1.410 59.520 58.100 0.015 0.000 1.149 30 Y CB -1.015 37.458 38.460 0.021 0.000 0.976 30 Y HN 0.365 nan 8.280 nan 0.000 0.505 31 A N -0.201 122.667 122.820 0.080 0.000 1.892 31 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 31 A C 1.973 179.531 177.584 -0.044 0.000 1.188 31 A CA 2.135 54.151 52.037 -0.036 0.000 0.631 31 A CB -1.468 17.407 19.000 -0.207 0.000 0.822 31 A HN 0.637 nan 8.150 nan 0.000 0.447 32 Y N -0.393 119.911 120.300 0.008 0.000 2.133 32 Y HA -0.127 4.423 4.550 -0.000 0.000 0.287 32 Y C 2.379 178.248 175.900 -0.052 0.000 1.134 32 Y CA 0.925 59.015 58.100 -0.016 0.000 1.133 32 Y CB -1.061 37.398 38.460 -0.002 0.000 0.987 32 Y HN 0.577 nan 8.280 nan 0.000 0.502 33 E N 0.536 120.785 120.200 0.082 0.000 2.219 33 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 33 E C 0.262 176.794 176.600 -0.114 0.000 0.998 33 E CA 1.462 57.844 56.400 -0.030 0.000 0.818 33 E CB -0.323 29.330 29.700 -0.078 0.000 0.741 33 E HN 0.509 nan 8.360 nan 0.000 0.477 34 N N -0.869 117.726 118.700 -0.176 0.000 2.321 34 N HA 0.221 4.961 4.740 -0.000 0.000 0.242 34 N C -0.088 175.384 175.510 -0.063 0.000 1.141 34 N CA 0.484 53.425 53.050 -0.181 0.000 0.864 34 N CB 1.523 39.795 38.487 -0.357 0.000 1.100 34 N HN 0.238 nan 8.380 nan 0.000 0.510 35 G N -0.197 108.594 108.800 -0.014 0.000 2.134 35 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.209 35 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.209 35 G C 0.530 175.456 174.900 0.043 0.000 0.993 35 G CA -0.152 44.956 45.100 0.013 0.000 0.669 35 G HN 0.729 nan 8.290 nan 0.000 0.519 36 G N -1.441 107.410 108.800 0.084 0.000 2.401 36 G HA2 0.088 4.048 3.960 -0.000 0.000 0.283 36 G HA3 0.088 4.048 3.960 -0.000 0.000 0.283 36 G C 0.051 174.996 174.900 0.074 0.000 1.117 36 G CA 0.206 45.375 45.100 0.116 0.000 1.051 36 G HN 1.254 nan 8.290 nan 0.000 0.510 37 L N 0.428 121.686 121.223 0.059 0.000 2.439 37 L HA 0.613 4.953 4.340 -0.000 0.000 0.261 37 L C -1.340 175.549 176.870 0.031 0.000 1.153 37 L CA -2.011 52.861 54.840 0.053 0.000 0.808 37 L CB 0.246 42.359 42.059 0.090 0.000 1.126 37 L HN 0.089 nan 8.230 nan 0.000 0.460 38 P HA 0.227 nan 4.420 nan 0.000 0.271 38 P C -0.747 176.543 177.300 -0.017 0.000 1.218 38 P CA -0.302 62.801 63.100 0.006 0.000 0.780 38 P CB 0.520 32.226 31.700 0.009 0.000 0.901 39 T N -1.735 112.791 114.554 -0.046 0.000 2.948 39 T HA 0.276 4.626 4.350 -0.000 0.000 0.285 39 T C 0.969 175.637 174.700 -0.053 0.000 1.019 39 T CA -0.705 61.347 62.100 -0.081 0.000 1.013 39 T CB 0.632 69.404 68.868 -0.160 0.000 1.117 39 T HN 0.343 nan 8.240 nan 0.000 0.533 40 N N -0.290 118.376 118.700 -0.057 0.000 2.515 40 N HA -0.019 4.721 4.740 -0.000 0.000 0.191 40 N C 0.931 176.431 175.510 -0.015 0.000 1.182 40 N CA 0.240 53.275 53.050 -0.025 0.000 0.879 40 N CB -0.491 37.989 38.487 -0.011 0.000 0.984 40 N HN 0.813 nan 8.380 nan 0.000 0.453 41 E N 0.609 120.786 120.200 -0.039 0.000 2.110 41 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 41 E C 1.707 178.321 176.600 0.023 0.000 0.988 41 E CA 0.882 57.269 56.400 -0.021 0.000 0.804 41 E CB -0.017 29.649 29.700 -0.056 0.000 0.745 41 E HN 0.433 nan 8.360 nan 0.000 0.458 42 R N 0.123 120.632 120.500 0.014 0.000 2.075 42 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 42 R C 2.210 178.584 176.300 0.123 0.000 1.126 42 R CA 0.700 56.832 56.100 0.053 0.000 0.963 42 R CB -0.190 30.124 30.300 0.024 0.000 0.858 42 R HN 0.080 nan 8.270 nan 0.000 0.435 43 L N 1.474 122.741 121.223 0.073 0.000 2.046 43 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 43 L C 2.334 179.245 176.870 0.069 0.000 1.077 43 L CA 1.724 56.603 54.840 0.065 0.000 0.747 43 L CB -0.950 41.132 42.059 0.039 0.000 0.896 43 L HN 0.267 nan 8.230 nan 0.000 0.432 44 E N -1.097 119.148 120.200 0.076 0.000 2.058 44 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 44 E C 2.325 178.986 176.600 0.102 0.000 0.997 44 E CA 1.340 57.784 56.400 0.074 0.000 0.801 44 E CB -0.287 29.456 29.700 0.071 0.000 0.746 44 E HN 0.356 nan 8.360 nan 0.000 0.450 45 F N 1.326 121.259 119.950 -0.029 0.000 2.095 45 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 45 F C 2.130 177.896 175.800 -0.057 0.000 1.104 45 F CA 1.501 59.480 58.000 -0.036 0.000 1.232 45 F CB -0.445 38.538 39.000 -0.028 0.000 0.987 45 F HN 0.151 nan 8.300 nan 0.000 0.475 46 L N 0.523 121.757 121.223 0.018 0.000 2.027 46 L HA 0.088 4.428 4.340 -0.000 0.000 0.206 46 L C 2.511 179.253 176.870 -0.214 0.000 1.074 46 L CA 2.237 56.990 54.840 -0.144 0.000 0.745 46 L CB -1.611 40.434 42.059 -0.025 0.000 0.898 46 L HN 0.182 nan 8.230 nan 0.000 0.433 47 G N -1.231 107.503 108.800 -0.111 0.000 2.450 47 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.220 47 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.220 47 G C 1.291 176.102 174.900 -0.148 0.000 1.130 47 G CA 0.999 46.032 45.100 -0.111 0.000 0.760 47 G HN 0.532 nan 8.290 nan 0.000 0.557 48 D N 0.403 120.714 120.400 -0.147 0.000 2.117 48 D HA 0.044 4.684 4.640 -0.000 0.000 0.197 48 D C 2.698 178.865 176.300 -0.222 0.000 0.987 48 D CA 1.383 55.289 54.000 -0.156 0.000 0.829 48 D CB -0.216 40.508 40.800 -0.127 0.000 0.961 48 D HN 0.236 nan 8.370 nan 0.000 0.460 49 A N -0.268 122.368 122.820 -0.307 0.000 1.930 49 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 49 A C 2.414 179.824 177.584 -0.291 0.000 1.175 49 A CA 1.212 53.061 52.037 -0.312 0.000 0.627 49 A CB -0.692 18.075 19.000 -0.388 0.000 0.815 49 A HN 0.221 nan 8.150 nan 0.000 0.443 50 V N -0.271 119.438 119.914 -0.342 0.000 2.295 50 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 50 V C 2.492 178.453 176.094 -0.222 0.000 1.049 50 V CA 1.976 64.072 62.300 -0.341 0.000 1.024 50 V CB -0.746 30.828 31.823 -0.414 0.000 0.648 50 V HN 0.601 nan 8.190 nan 0.000 0.447 51 L N 1.237 122.330 121.223 -0.217 0.000 2.046 51 L HA -0.024 4.315 4.340 -0.000 0.000 0.208 51 L C 2.336 179.064 176.870 -0.235 0.000 1.077 51 L CA 2.454 57.142 54.840 -0.254 0.000 0.747 51 L CB -1.310 40.581 42.059 -0.280 0.000 0.896 51 L HN 0.272 nan 8.230 nan 0.000 0.432 52 G N -0.323 108.358 108.800 -0.198 0.000 2.446 52 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 52 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 52 G C 1.575 176.393 174.900 -0.138 0.000 1.168 52 G CA 1.076 46.080 45.100 -0.161 0.000 0.771 52 G HN 0.429 nan 8.290 nan 0.000 0.551 53 L N 0.860 121.999 121.223 -0.141 0.000 2.027 53 L HA 0.016 4.356 4.340 -0.000 0.000 0.206 53 L C 2.915 179.733 176.870 -0.086 0.000 1.074 53 L CA 2.718 57.492 54.840 -0.109 0.000 0.745 53 L CB -1.078 40.916 42.059 -0.108 0.000 0.898 53 L HN 0.196 nan 8.230 nan 0.000 0.433 54 T N 0.401 114.896 114.554 -0.098 0.000 2.684 54 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 54 T C 1.935 176.594 174.700 -0.068 0.000 1.036 54 T CA 1.853 63.909 62.100 -0.074 0.000 1.148 54 T CB -0.269 68.545 68.868 -0.089 0.000 0.863 54 T HN 0.201 nan 8.240 nan 0.000 0.436 55 I N 1.485 121.985 120.570 -0.117 0.000 2.394 55 I HA -0.085 4.085 4.170 -0.000 0.000 0.251 55 I C 2.581 178.676 176.117 -0.036 0.000 1.136 55 I CA 1.282 62.526 61.300 -0.093 0.000 1.425 55 I CB -1.797 36.111 38.000 -0.153 0.000 1.079 55 I HN 0.260 nan 8.210 nan 0.000 0.425 56 T N 0.422 114.952 114.554 -0.040 0.000 2.737 56 T HA -0.186 4.164 4.350 -0.000 0.000 0.265 56 T C 1.742 176.476 174.700 0.057 0.000 1.038 56 T CA 1.654 63.750 62.100 -0.006 0.000 1.144 56 T CB -0.212 68.634 68.868 -0.038 0.000 0.866 56 T HN 0.321 nan 8.240 nan 0.000 0.434 57 D N 1.222 121.647 120.400 0.041 0.000 2.104 57 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 57 D C 2.303 178.777 176.300 0.289 0.000 0.994 57 D CA 1.470 55.542 54.000 0.120 0.000 0.830 57 D CB -0.254 40.584 40.800 0.063 0.000 0.959 57 D HN 0.356 nan 8.370 nan 0.000 0.452 58 A N 0.860 123.778 122.820 0.164 0.000 1.858 58 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 58 A C 2.708 180.415 177.584 0.204 0.000 1.190 58 A CA 1.330 53.467 52.037 0.167 0.000 0.617 58 A CB -0.988 18.062 19.000 0.084 0.000 0.827 58 A HN 0.357 nan 8.150 nan 0.000 0.443 59 L N -1.991 119.301 121.223 0.115 0.000 2.079 59 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 59 L C 2.500 179.432 176.870 0.104 0.000 1.081 59 L CA 1.730 56.581 54.840 0.018 0.000 0.752 59 L CB -0.610 41.391 42.059 -0.097 0.000 0.896 59 L HN 0.523 nan 8.230 nan 0.000 0.433 60 F N 0.192 120.150 119.950 0.012 0.000 2.095 60 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 60 F C 2.747 178.534 175.800 -0.022 0.000 1.104 60 F CA 1.836 59.818 58.000 -0.031 0.000 1.232 60 F CB -0.238 38.709 39.000 -0.087 0.000 0.987 60 F HN 0.126 nan 8.300 nan 0.000 0.475 61 H N -0.197 119.044 119.070 0.285 0.000 2.363 61 H HA 0.030 4.586 4.556 -0.000 0.000 0.301 61 H C 2.278 177.665 175.328 0.098 0.000 1.074 61 H CA 1.387 57.538 56.048 0.173 0.000 1.354 61 H CB -0.203 29.670 29.762 0.184 0.000 1.397 61 H HN 0.294 nan 8.280 nan 0.000 0.516 62 R N 0.366 121.044 120.500 0.297 0.000 2.235 62 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 62 R C 0.122 176.550 176.300 0.214 0.000 1.059 62 R CA 0.666 56.931 56.100 0.274 0.000 0.997 62 R CB 0.155 30.684 30.300 0.381 0.000 0.884 62 R HN 0.498 nan 8.270 nan 0.000 0.462 63 H N -0.818 118.234 119.070 -0.031 0.000 2.429 63 H HA 0.163 4.719 4.556 -0.000 0.000 0.231 63 H C -2.102 173.133 175.328 -0.154 0.000 1.416 63 H CA -1.824 54.183 56.048 -0.068 0.000 1.443 63 H CB 1.503 31.237 29.762 -0.046 0.000 1.591 63 H HN -0.017 nan 8.280 nan 0.000 0.507 64 P HA -0.135 nan 4.420 nan 0.000 0.219 64 P C 0.832 178.036 177.300 -0.160 0.000 1.146 64 P CA 1.146 64.124 63.100 -0.205 0.000 0.808 64 P CB 0.403 32.017 31.700 -0.142 0.000 0.779 65 D N -1.510 118.839 120.400 -0.084 0.000 2.349 65 D HA 0.072 4.712 4.640 -0.000 0.000 0.214 65 D C 0.611 176.887 176.300 -0.040 0.000 1.063 65 D CA 0.209 54.172 54.000 -0.062 0.000 0.847 65 D CB 0.269 41.042 40.800 -0.045 0.000 0.933 65 D HN 0.205 nan 8.370 nan 0.000 0.513 66 R N 0.940 121.424 120.500 -0.026 0.000 2.404 66 R HA 0.277 4.617 4.340 -0.000 0.000 0.291 66 R C 0.638 176.916 176.300 -0.037 0.000 1.025 66 R CA -0.316 55.780 56.100 -0.007 0.000 0.991 66 R CB 1.363 31.691 30.300 0.047 0.000 1.053 66 R HN -0.047 nan 8.270 nan 0.000 0.479 67 S N 0.547 116.234 115.700 -0.022 0.000 2.600 67 S HA -0.042 4.427 4.470 -0.000 0.000 0.265 67 S C 1.232 175.824 174.600 -0.014 0.000 1.325 67 S CA -0.356 57.833 58.200 -0.019 0.000 1.002 67 S CB 1.334 64.528 63.200 -0.010 0.000 0.921 67 S HN 0.850 nan 8.310 nan 0.000 0.554 68 E N 2.090 122.289 120.200 -0.002 0.000 2.065 68 E HA -0.178 4.172 4.350 -0.000 0.000 0.201 68 E C 2.013 178.614 176.600 0.001 0.000 1.016 68 E CA 1.664 58.069 56.400 0.010 0.000 0.818 68 E CB -1.297 28.413 29.700 0.017 0.000 0.749 68 E HN 0.872 nan 8.360 nan 0.000 0.453 69 G N 0.625 109.424 108.800 -0.001 0.000 2.476 69 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 69 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 69 G C 1.222 176.117 174.900 -0.007 0.000 1.164 69 G CA 1.212 46.310 45.100 -0.003 0.000 0.768 69 G HN 0.312 nan 8.290 nan 0.000 0.560 70 D N 0.273 120.667 120.400 -0.009 0.000 2.117 70 D HA -0.041 4.598 4.640 -0.000 0.000 0.197 70 D C 2.685 178.966 176.300 -0.031 0.000 0.987 70 D CA 0.367 54.360 54.000 -0.012 0.000 0.829 70 D CB -0.351 40.447 40.800 -0.003 0.000 0.961 70 D HN 0.287 nan 8.370 nan 0.000 0.460 71 L N 0.535 121.736 121.223 -0.037 0.000 2.042 71 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 71 L C 2.460 179.306 176.870 -0.041 0.000 1.076 71 L CA 1.251 56.058 54.840 -0.056 0.000 0.749 71 L CB -0.474 41.572 42.059 -0.023 0.000 0.893 71 L HN 0.007 nan 8.230 nan 0.000 0.432 72 A N -0.328 122.480 122.820 -0.021 0.000 1.972 72 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 72 A C 2.363 179.935 177.584 -0.021 0.000 1.169 72 A CA 1.805 53.831 52.037 -0.018 0.000 0.635 72 A CB -0.346 18.647 19.000 -0.010 0.000 0.810 72 A HN 0.303 nan 8.150 nan 0.000 0.446 73 K N -1.066 119.322 120.400 -0.020 0.000 2.062 73 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 73 K C 1.683 178.270 176.600 -0.021 0.000 1.051 73 K CA 0.960 57.238 56.287 -0.015 0.000 0.941 73 K CB -0.213 32.282 32.500 -0.008 0.000 0.719 73 K HN 0.323 nan 8.250 nan 0.000 0.440 74 L N 0.971 122.169 121.223 -0.042 0.000 2.131 74 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 74 L C 2.353 179.194 176.870 -0.048 0.000 1.092 74 L CA 1.525 56.330 54.840 -0.059 0.000 0.759 74 L CB -0.496 41.475 42.059 -0.147 0.000 0.903 74 L HN 0.136 nan 8.230 nan 0.000 0.435 75 R N -0.310 120.161 120.500 -0.048 0.000 2.066 75 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 75 R C 2.229 178.516 176.300 -0.022 0.000 1.131 75 R CA 1.241 57.318 56.100 -0.040 0.000 0.955 75 R CB -0.274 30.000 30.300 -0.043 0.000 0.851 75 R HN 0.300 nan 8.270 nan 0.000 0.432 76 A N 0.322 123.132 122.820 -0.016 0.000 2.076 76 A HA -0.157 4.162 4.320 -0.000 0.000 0.220 76 A C 2.041 179.631 177.584 0.010 0.000 1.160 76 A CA 1.935 53.969 52.037 -0.004 0.000 0.653 76 A CB -0.386 18.612 19.000 -0.003 0.000 0.801 76 A HN 0.526 nan 8.150 nan 0.000 0.455 77 S N -0.380 115.327 115.700 0.012 0.000 2.371 77 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 77 S C 1.721 176.350 174.600 0.048 0.000 1.029 77 S CA 1.323 59.538 58.200 0.026 0.000 0.978 77 S CB -0.509 62.705 63.200 0.024 0.000 0.833 77 S HN 0.347 nan 8.310 nan 0.000 0.466 78 V N 1.972 121.917 119.914 0.051 0.000 2.719 78 V HA 0.006 4.126 4.120 -0.000 0.000 0.252 78 V C 1.926 178.094 176.094 0.122 0.000 1.065 78 V CA 1.288 63.650 62.300 0.103 0.000 1.086 78 V CB -0.418 31.454 31.823 0.082 0.000 0.700 78 V HN 0.594 nan 8.190 nan 0.000 0.467 79 V N -0.552 119.391 119.914 0.047 0.000 3.319 79 V HA 0.346 4.466 4.120 -0.000 0.000 0.317 79 V C 0.531 176.653 176.094 0.047 0.000 1.411 79 V CA -0.416 61.905 62.300 0.036 0.000 1.112 79 V CB -1.241 30.549 31.823 -0.054 0.000 1.031 79 V HN 0.699 nan 8.190 nan 0.000 0.448 80 N N -0.099 118.633 118.700 0.052 0.000 2.415 80 N HA 0.107 4.846 4.740 -0.000 0.000 0.248 80 N C 0.944 176.486 175.510 0.055 0.000 1.271 80 N CA 0.603 53.678 53.050 0.043 0.000 0.913 80 N CB 0.302 38.810 38.487 0.036 0.000 1.129 80 N HN 0.071 nan 8.380 nan 0.000 0.444 81 T N -0.183 114.398 114.554 0.045 0.000 2.624 81 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 81 T C 1.568 176.297 174.700 0.047 0.000 1.041 81 T CA 1.419 63.547 62.100 0.047 0.000 1.159 81 T CB -0.359 68.533 68.868 0.039 0.000 0.863 81 T HN 0.487 nan 8.240 nan 0.000 0.434 82 Q N 0.563 120.387 119.800 0.039 0.000 2.061 82 Q HA -0.059 4.280 4.340 -0.000 0.000 0.204 82 Q C 2.740 178.761 176.000 0.036 0.000 0.984 82 Q CA 1.914 57.736 55.803 0.032 0.000 0.846 82 Q CB -0.864 27.889 28.738 0.026 0.000 0.902 82 Q HN 0.613 nan 8.270 nan 0.000 0.421 83 A N 0.185 123.036 122.820 0.051 0.000 1.933 83 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 83 A C 2.117 179.742 177.584 0.068 0.000 1.175 83 A CA 1.113 53.187 52.037 0.061 0.000 0.628 83 A CB -0.475 18.583 19.000 0.098 0.000 0.814 83 A HN 0.284 nan 8.150 nan 0.000 0.444 84 L N -0.411 120.877 121.223 0.107 0.000 2.027 84 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 84 L C 2.997 179.896 176.870 0.049 0.000 1.074 84 L CA 1.900 56.815 54.840 0.126 0.000 0.745 84 L CB -1.122 41.022 42.059 0.142 0.000 0.898 84 L HN 0.390 nan 8.230 nan 0.000 0.433 85 A N -0.586 122.257 122.820 0.040 0.000 1.908 85 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 85 A C 1.984 179.567 177.584 -0.002 0.000 1.181 85 A CA 2.055 54.105 52.037 0.021 0.000 0.627 85 A CB -0.785 18.228 19.000 0.022 0.000 0.818 85 A HN 0.438 nan 8.150 nan 0.000 0.445 86 D N -0.425 119.969 120.400 -0.010 0.000 2.178 86 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 86 D C 1.906 178.169 176.300 -0.062 0.000 0.980 86 D CA 1.244 55.227 54.000 -0.029 0.000 0.842 86 D CB -0.369 40.415 40.800 -0.026 0.000 0.948 86 D HN 0.249 nan 8.370 nan 0.000 0.472 87 V N 0.882 120.736 119.914 -0.100 0.000 2.548 87 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 87 V C 2.403 178.435 176.094 -0.104 0.000 1.055 87 V CA 1.576 63.770 62.300 -0.176 0.000 1.065 87 V CB -0.619 30.982 31.823 -0.371 0.000 0.681 87 V HN 0.195 nan 8.190 nan 0.000 0.462 88 A N 0.121 122.910 122.820 -0.051 0.000 1.897 88 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 88 A C 2.369 179.947 177.584 -0.009 0.000 1.181 88 A CA 1.380 53.407 52.037 -0.017 0.000 0.620 88 A CB -0.435 18.571 19.000 0.010 0.000 0.821 88 A HN 0.474 nan 8.150 nan 0.000 0.443 89 R N -0.855 119.638 120.500 -0.012 0.000 2.120 89 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 89 R C 1.537 177.831 176.300 -0.010 0.000 1.123 89 R CA 1.578 57.674 56.100 -0.006 0.000 0.975 89 R CB -0.150 30.145 30.300 -0.009 0.000 0.866 89 R HN 0.378 nan 8.270 nan 0.000 0.446 90 R N -0.196 120.288 120.500 -0.027 0.000 2.432 90 R HA 0.084 4.424 4.340 -0.000 0.000 0.260 90 R C 1.474 177.754 176.300 -0.034 0.000 0.935 90 R CA -0.185 55.898 56.100 -0.029 0.000 1.080 90 R CB 0.098 30.374 30.300 -0.039 0.000 1.155 90 R HN 0.022 nan 8.270 nan 0.000 0.531 91 L N 0.487 121.688 121.223 -0.036 0.000 2.043 91 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 91 L C 0.565 177.421 176.870 -0.024 0.000 1.075 91 L CA 1.352 56.167 54.840 -0.040 0.000 0.752 91 L CB -0.073 41.965 42.059 -0.034 0.000 0.891 91 L HN 0.386 nan 8.230 nan 0.000 0.432 92 C N -5.259 114.039 119.300 -0.003 0.000 3.241 92 C HA 0.786 5.246 4.460 -0.000 0.000 0.312 92 C C 1.854 176.859 174.990 0.025 0.000 1.350 92 C CA -1.129 57.895 59.018 0.010 0.000 1.415 92 C CB 0.759 28.508 27.740 0.015 0.000 1.770 92 C HN 0.472 nan 8.230 nan 0.000 0.466 93 A N 0.984 123.820 122.820 0.026 0.000 1.873 93 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 93 A C 1.738 179.338 177.584 0.027 0.000 1.269 93 A CA 2.978 55.028 52.037 0.022 0.000 0.671 93 A CB -1.174 17.839 19.000 0.022 0.000 0.842 93 A HN 1.051 nan 8.150 nan 0.000 0.460 94 E N -0.874 119.355 120.200 0.048 0.000 2.153 94 E HA 0.342 4.692 4.350 -0.000 0.000 0.194 94 E C 1.242 177.863 176.600 0.036 0.000 0.988 94 E CA 0.780 57.198 56.400 0.030 0.000 0.811 94 E CB -0.632 29.078 29.700 0.016 0.000 0.746 94 E HN 1.365 nan 8.360 nan 0.000 0.466 95 G N -0.429 108.413 108.800 0.069 0.000 2.663 95 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 95 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 95 G C 0.004 174.979 174.900 0.124 0.000 1.288 95 G CA -0.320 44.815 45.100 0.059 0.000 0.836 95 G HN 0.178 nan 8.290 nan 0.000 0.584 96 L N 1.420 122.697 121.223 0.091 0.000 2.131 96 L HA 0.312 4.652 4.340 -0.000 0.000 0.206 96 L C 2.910 179.850 176.870 0.118 0.000 1.087 96 L CA 3.070 57.985 54.840 0.125 0.000 0.767 96 L CB -1.002 41.090 42.059 0.056 0.000 0.917 96 L HN 1.408 nan 8.230 nan 0.000 0.441 97 G N -0.592 108.239 108.800 0.052 0.000 2.545 97 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.222 97 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.222 97 G C 1.641 176.535 174.900 -0.009 0.000 1.126 97 G CA 1.252 46.361 45.100 0.015 0.000 0.754 97 G HN 0.334 nan 8.290 nan 0.000 0.583 98 V N 0.304 120.196 119.914 -0.038 0.000 2.490 98 V HA -0.151 3.969 4.120 -0.000 0.000 0.250 98 V C 2.313 178.265 176.094 -0.237 0.000 1.061 98 V CA 1.852 64.054 62.300 -0.163 0.000 1.064 98 V CB -0.453 31.212 31.823 -0.262 0.000 0.670 98 V HN 0.571 nan 8.190 nan 0.000 0.461 99 H N -1.554 117.500 119.070 -0.027 0.000 2.553 99 H HA 0.216 4.772 4.556 -0.000 0.000 0.265 99 H C 0.761 176.057 175.328 -0.054 0.000 0.964 99 H CA 0.001 56.028 56.048 -0.037 0.000 1.156 99 H CB 0.253 29.997 29.762 -0.029 0.000 1.411 99 H HN 0.272 nan 8.280 nan 0.000 0.558 100 V N 2.979 122.923 119.914 0.050 0.000 2.637 100 V HA -0.028 4.092 4.120 -0.000 0.000 0.296 100 V C 0.683 176.744 176.094 -0.054 0.000 1.046 100 V CA -0.055 62.246 62.300 0.002 0.000 1.066 100 V CB 1.199 33.026 31.823 0.007 0.000 0.968 100 V HN 0.179 nan 8.190 nan 0.000 0.483 101 L N 6.755 127.900 121.223 -0.129 0.000 2.278 101 L HA 0.466 4.805 4.340 -0.000 0.000 0.287 101 L C -0.303 176.555 176.870 -0.021 0.000 1.072 101 L CA 0.123 54.793 54.840 -0.283 0.000 0.819 101 L CB 0.314 41.859 42.059 -0.857 0.000 1.176 101 L HN 0.448 nan 8.230 nan 0.000 0.435 102 L N 2.206 123.506 121.223 0.129 0.000 2.341 102 L HA 0.671 5.010 4.340 -0.000 0.000 0.267 102 L C 0.705 177.725 176.870 0.249 0.000 1.009 102 L CA -0.771 54.171 54.840 0.169 0.000 0.819 102 L CB 1.894 43.961 42.059 0.013 0.000 1.323 102 L HN 0.559 nan 8.230 nan 0.000 0.425 103 G N 0.148 109.052 108.800 0.173 0.000 2.606 103 G HA2 0.203 4.163 3.960 -0.000 0.000 0.252 103 G HA3 0.203 4.163 3.960 -0.000 0.000 0.252 103 G C 0.684 175.622 174.900 0.062 0.000 1.206 103 G CA -0.438 44.720 45.100 0.097 0.000 0.861 103 G HN 0.599 nan 8.290 nan 0.000 0.561 104 R N 1.192 121.712 120.500 0.034 0.000 2.115 104 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 104 R C 2.715 179.030 176.300 0.025 0.000 1.133 104 R CA 1.600 57.715 56.100 0.025 0.000 0.935 104 R CB -1.624 28.684 30.300 0.013 0.000 0.853 104 R HN 0.608 nan 8.270 nan 0.000 0.433 105 G N 1.167 109.985 108.800 0.029 0.000 2.739 105 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.216 105 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.216 105 G C 1.432 176.345 174.900 0.022 0.000 1.298 105 G CA 1.234 46.350 45.100 0.028 0.000 0.804 105 G HN 0.404 nan 8.290 nan 0.000 0.623 106 E N 0.795 121.012 120.200 0.028 0.000 2.169 106 E HA -0.167 4.183 4.350 -0.000 0.000 0.202 106 E C 2.688 179.277 176.600 -0.018 0.000 1.016 106 E CA 1.815 58.214 56.400 -0.001 0.000 0.817 106 E CB -0.688 29.001 29.700 -0.018 0.000 0.736 106 E HN 0.380 nan 8.360 nan 0.000 0.462 107 A N 1.166 123.986 122.820 0.000 0.000 1.849 107 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 107 A C 1.889 179.470 177.584 -0.006 0.000 1.202 107 A CA 2.261 54.298 52.037 -0.001 0.000 0.629 107 A CB -1.236 17.776 19.000 0.019 0.000 0.834 107 A HN 0.653 nan 8.150 nan 0.000 0.447 108 N N -0.924 117.777 118.700 0.001 0.000 2.521 108 N HA -0.049 4.690 4.740 -0.000 0.000 0.188 108 N C 0.415 175.924 175.510 -0.002 0.000 1.146 108 N CA 1.015 54.065 53.050 -0.001 0.000 0.893 108 N CB -0.276 38.212 38.487 0.003 0.000 0.975 108 N HN 0.431 nan 8.380 nan 0.000 0.451 109 T N -2.723 111.829 114.554 -0.004 0.000 3.163 109 T HA 0.396 4.745 4.350 -0.000 0.000 0.252 109 T C 1.362 176.057 174.700 -0.009 0.000 1.056 109 T CA 0.060 62.158 62.100 -0.004 0.000 0.947 109 T CB 0.530 69.398 68.868 0.000 0.000 1.016 109 T HN 0.416 nan 8.240 nan 0.000 0.554 110 G N 0.943 109.735 108.800 -0.014 0.000 2.175 110 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 110 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 110 G C 1.256 176.138 174.900 -0.030 0.000 0.982 110 G CA -0.016 45.074 45.100 -0.017 0.000 0.641 110 G HN 0.753 nan 8.290 nan 0.000 0.527 111 G N 1.266 110.041 108.800 -0.042 0.000 2.740 111 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.224 111 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.224 111 G C 1.969 176.821 174.900 -0.079 0.000 1.156 111 G CA 2.979 48.032 45.100 -0.079 0.000 0.766 111 G HN 1.857 nan 8.290 nan 0.000 0.623 112 A N -0.560 122.226 122.820 -0.057 0.000 2.259 112 A HA 0.124 4.444 4.320 -0.000 0.000 0.212 112 A C 1.827 179.393 177.584 -0.030 0.000 1.178 112 A CA 2.077 54.088 52.037 -0.044 0.000 0.734 112 A CB -0.186 18.792 19.000 -0.037 0.000 0.774 112 A HN 0.396 nan 8.150 nan 0.000 0.481 113 D N -1.579 118.805 120.400 -0.028 0.000 2.514 113 D HA 0.078 4.718 4.640 -0.000 0.000 0.225 113 D C 0.353 176.645 176.300 -0.013 0.000 1.159 113 D CA -0.132 53.859 54.000 -0.016 0.000 0.823 113 D CB 0.011 40.804 40.800 -0.013 0.000 1.097 113 D HN 0.110 nan 8.370 nan 0.000 0.519 114 K N 1.134 121.521 120.400 -0.021 0.000 2.361 114 K HA -0.007 4.313 4.320 -0.000 0.000 0.283 114 K C 1.427 178.027 176.600 0.001 0.000 1.078 114 K CA 0.277 56.557 56.287 -0.012 0.000 1.041 114 K CB 0.554 33.040 32.500 -0.025 0.000 0.932 114 K HN 0.150 nan 8.250 nan 0.000 0.462 115 S N 1.917 117.622 115.700 0.009 0.000 2.389 115 S HA -0.268 4.202 4.470 -0.000 0.000 0.231 115 S C 2.035 176.653 174.600 0.029 0.000 1.052 115 S CA 1.960 60.170 58.200 0.018 0.000 1.053 115 S CB -0.273 62.939 63.200 0.019 0.000 0.886 115 S HN 0.668 nan 8.310 nan 0.000 0.456 116 S N 1.798 117.518 115.700 0.032 0.000 2.359 116 S HA -0.099 4.371 4.470 -0.000 0.000 0.223 116 S C 1.844 176.482 174.600 0.064 0.000 1.039 116 S CA 1.577 59.806 58.200 0.049 0.000 1.042 116 S CB -0.718 62.512 63.200 0.051 0.000 0.915 116 S HN 0.637 nan 8.310 nan 0.000 0.439 117 I N 0.935 121.535 120.570 0.050 0.000 2.252 117 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 117 I C 2.314 178.467 176.117 0.061 0.000 1.102 117 I CA 0.959 62.297 61.300 0.063 0.000 1.385 117 I CB -0.338 37.630 38.000 -0.054 0.000 1.064 117 I HN 0.324 nan 8.210 nan 0.000 0.414 118 L N 0.506 121.751 121.223 0.036 0.000 2.083 118 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 118 L C 2.859 179.760 176.870 0.051 0.000 1.083 118 L CA 1.311 56.173 54.840 0.037 0.000 0.752 118 L CB -0.670 41.403 42.059 0.023 0.000 0.899 118 L HN 0.243 nan 8.230 nan 0.000 0.433 119 A N -0.087 122.766 122.820 0.056 0.000 1.873 119 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 119 A C 1.924 179.551 177.584 0.073 0.000 1.186 119 A CA 1.914 53.991 52.037 0.067 0.000 0.616 119 A CB -0.533 18.504 19.000 0.063 0.000 0.823 119 A HN 0.332 nan 8.150 nan 0.000 0.442 120 D N -0.216 120.229 120.400 0.075 0.000 2.123 120 D HA -0.101 4.538 4.640 -0.000 0.000 0.196 120 D C 2.076 178.419 176.300 0.072 0.000 0.992 120 D CA 1.547 55.593 54.000 0.076 0.000 0.833 120 D CB -0.786 40.069 40.800 0.091 0.000 0.954 120 D HN 0.433 nan 8.370 nan 0.000 0.455 121 G N 0.587 109.433 108.800 0.077 0.000 2.421 121 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 121 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 121 G C 1.591 176.525 174.900 0.057 0.000 1.171 121 G CA 1.061 46.200 45.100 0.065 0.000 0.775 121 G HN 0.143 nan 8.290 nan 0.000 0.543 122 M N 0.865 120.504 119.600 0.064 0.000 2.080 122 M HA -0.026 4.454 4.480 -0.000 0.000 0.260 122 M C 2.337 178.689 176.300 0.088 0.000 1.068 122 M CA 1.639 56.986 55.300 0.078 0.000 1.109 122 M CB -0.524 32.135 32.600 0.099 0.000 1.342 122 M HN 0.382 nan 8.290 nan 0.000 0.405 123 E N -1.208 119.039 120.200 0.078 0.000 2.110 123 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 123 E C 1.952 178.576 176.600 0.041 0.000 0.988 123 E CA 1.445 57.877 56.400 0.053 0.000 0.804 123 E CB -0.150 29.572 29.700 0.037 0.000 0.745 123 E HN 0.499 nan 8.360 nan 0.000 0.458 124 S N 1.026 116.753 115.700 0.045 0.000 2.368 124 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 124 S C 2.025 176.648 174.600 0.037 0.000 1.030 124 S CA 0.797 59.020 58.200 0.038 0.000 0.999 124 S CB -0.167 63.053 63.200 0.034 0.000 0.844 124 S HN 0.192 nan 8.310 nan 0.000 0.459 125 L N 1.058 122.306 121.223 0.041 0.000 2.046 125 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 125 L C 2.249 179.154 176.870 0.058 0.000 1.077 125 L CA 1.055 55.919 54.840 0.041 0.000 0.747 125 L CB -0.651 41.430 42.059 0.037 0.000 0.896 125 L HN 0.291 nan 8.230 nan 0.000 0.432 126 L N -0.461 120.802 121.223 0.067 0.000 2.083 126 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 126 L C 2.684 179.596 176.870 0.070 0.000 1.083 126 L CA 1.360 56.245 54.840 0.074 0.000 0.752 126 L CB -1.213 40.878 42.059 0.054 0.000 0.899 126 L HN 0.337 nan 8.230 nan 0.000 0.433 127 G N -0.338 108.488 108.800 0.042 0.000 2.418 127 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 127 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 127 G C 1.785 176.738 174.900 0.089 0.000 1.158 127 G CA 0.815 45.941 45.100 0.044 0.000 0.771 127 G HN 0.463 nan 8.290 nan 0.000 0.545 128 A N 0.729 123.584 122.820 0.058 0.000 1.902 128 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 128 A C 2.405 180.001 177.584 0.019 0.000 1.181 128 A CA 1.248 53.304 52.037 0.031 0.000 0.623 128 A CB -0.364 18.642 19.000 0.010 0.000 0.818 128 A HN 0.371 nan 8.150 nan 0.000 0.443 129 I N -1.942 118.667 120.570 0.064 0.000 2.163 129 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 129 I C 2.490 178.671 176.117 0.108 0.000 1.085 129 I CA 1.992 63.351 61.300 0.100 0.000 1.347 129 I CB -0.431 37.669 38.000 0.166 0.000 1.044 129 I HN 0.566 nan 8.210 nan 0.000 0.408 130 Y N 1.024 121.331 120.300 0.012 0.000 2.224 130 Y HA -0.262 4.287 4.550 -0.000 0.000 0.289 130 Y C 2.301 178.188 175.900 -0.022 0.000 1.146 130 Y CA 1.423 59.528 58.100 0.007 0.000 1.182 130 Y CB -0.048 38.409 38.460 -0.005 0.000 0.983 130 Y HN 0.059 nan 8.280 nan 0.000 0.524 131 L N 0.393 121.689 121.223 0.121 0.000 2.056 131 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 131 L C 2.336 179.127 176.870 -0.131 0.000 1.078 131 L CA 2.004 56.851 54.840 0.013 0.000 0.749 131 L CB -0.881 41.210 42.059 0.054 0.000 0.901 131 L HN 0.301 nan 8.230 nan 0.000 0.433 132 Q N -1.624 118.048 119.800 -0.214 0.000 2.096 132 Q HA -0.126 4.213 4.340 -0.000 0.000 0.197 132 Q C 1.908 177.651 176.000 -0.428 0.000 0.964 132 Q CA 1.752 57.319 55.803 -0.392 0.000 0.838 132 Q CB 0.006 28.363 28.738 -0.636 0.000 0.906 132 Q HN 0.625 nan 8.270 nan 0.000 0.444 133 H N -2.069 116.954 119.070 -0.078 0.000 2.615 133 H HA 0.488 5.044 4.556 -0.000 0.000 0.275 133 H C 0.715 175.950 175.328 -0.155 0.000 0.981 133 H CA 0.925 56.919 56.048 -0.089 0.000 1.252 133 H CB 0.795 30.527 29.762 -0.050 0.000 1.447 133 H HN 0.232 nan 8.280 nan 0.000 0.498 134 G N 0.671 109.364 108.800 -0.178 0.000 2.497 134 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 134 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 134 G C 0.579 175.321 174.900 -0.263 0.000 1.288 134 G CA 0.008 44.893 45.100 -0.358 0.000 0.899 134 G HN 0.122 nan 8.290 nan 0.000 0.608 135 M N 0.367 119.822 119.600 -0.241 0.000 2.073 135 M HA -0.049 4.431 4.480 -0.000 0.000 0.258 135 M C 2.334 178.681 176.300 0.079 0.000 1.070 135 M CA 3.009 58.368 55.300 0.098 0.000 1.103 135 M CB -0.478 32.217 32.600 0.159 0.000 1.321 135 M HN 0.638 nan 8.290 nan 0.000 0.405 136 E N -0.072 120.141 120.200 0.022 0.000 2.077 136 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 136 E C 2.044 178.657 176.600 0.021 0.000 0.989 136 E CA 1.401 57.812 56.400 0.018 0.000 0.800 136 E CB -0.629 29.070 29.700 -0.001 0.000 0.746 136 E HN 0.462 nan 8.360 nan 0.000 0.452 137 K N 1.398 121.809 120.400 0.018 0.000 2.057 137 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 137 K C 1.957 178.591 176.600 0.058 0.000 1.050 137 K CA 1.502 57.798 56.287 0.015 0.000 0.935 137 K CB -0.579 31.917 32.500 -0.007 0.000 0.715 137 K HN 0.044 nan 8.250 nan 0.000 0.439 138 A N 1.058 123.941 122.820 0.105 0.000 1.908 138 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 138 A C 2.294 179.936 177.584 0.097 0.000 1.181 138 A CA 1.806 53.926 52.037 0.139 0.000 0.627 138 A CB -0.633 18.513 19.000 0.245 0.000 0.818 138 A HN 0.405 nan 8.150 nan 0.000 0.445 139 R N -0.078 120.470 120.500 0.080 0.000 2.080 139 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 139 R C 2.121 178.447 176.300 0.045 0.000 1.137 139 R CA 1.968 58.097 56.100 0.048 0.000 0.943 139 R CB -0.363 29.957 30.300 0.033 0.000 0.846 139 R HN 0.738 nan 8.270 nan 0.000 0.431 140 E N -0.273 119.949 120.200 0.037 0.000 2.021 140 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 140 E C 2.050 178.680 176.600 0.050 0.000 1.015 140 E CA 1.963 58.381 56.400 0.031 0.000 0.824 140 E CB -0.301 29.407 29.700 0.012 0.000 0.762 140 E HN 0.156 nan 8.360 nan 0.000 0.454 141 V N 1.605 121.553 119.914 0.057 0.000 2.278 141 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 141 V C 2.357 178.525 176.094 0.123 0.000 1.062 141 V CA 1.952 64.297 62.300 0.075 0.000 1.038 141 V CB -0.553 31.320 31.823 0.082 0.000 0.646 141 V HN 0.263 nan 8.190 nan 0.000 0.447 142 I N -0.922 119.733 120.570 0.140 0.000 2.226 142 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 142 I C 2.315 178.573 176.117 0.235 0.000 1.100 142 I CA 1.022 62.455 61.300 0.222 0.000 1.374 142 I CB -0.364 37.670 38.000 0.057 0.000 1.057 142 I HN 0.250 nan 8.210 nan 0.000 0.413 143 L N 0.643 121.940 121.223 0.124 0.000 2.127 143 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 143 L C 2.545 179.486 176.870 0.117 0.000 1.089 143 L CA 1.683 56.588 54.840 0.109 0.000 0.757 143 L CB -1.316 40.778 42.059 0.058 0.000 0.899 143 L HN 0.257 nan 8.230 nan 0.000 0.434 144 R N -0.622 119.937 120.500 0.098 0.000 2.055 144 R HA -0.130 4.210 4.340 -0.000 0.000 0.228 144 R C 2.333 178.662 176.300 0.049 0.000 1.143 144 R CA 1.199 57.336 56.100 0.062 0.000 0.945 144 R CB -0.230 30.093 30.300 0.039 0.000 0.841 144 R HN 0.195 nan 8.270 nan 0.000 0.429 145 L N -0.336 120.922 121.223 0.058 0.000 2.131 145 L HA -0.093 4.246 4.340 -0.000 0.000 0.210 145 L C 1.555 178.279 176.870 -0.242 0.000 1.092 145 L CA 1.473 56.252 54.840 -0.101 0.000 0.759 145 L CB -0.176 41.785 42.059 -0.162 0.000 0.903 145 L HN 0.179 nan 8.230 nan 0.000 0.435 146 F N -1.278 118.678 119.950 0.010 0.000 2.664 146 F HA 0.238 4.765 4.527 -0.000 0.000 0.303 146 F C 2.161 177.969 175.800 0.015 0.000 1.092 146 F CA 0.182 58.188 58.000 0.011 0.000 1.305 146 F CB -0.580 38.426 39.000 0.010 0.000 1.054 146 F HN -0.025 nan 8.300 nan 0.000 0.565 147 G N 1.678 110.560 108.800 0.137 0.000 2.469 147 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 147 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 147 G C -0.835 174.108 174.900 0.071 0.000 1.150 147 G CA 0.974 46.130 45.100 0.093 0.000 0.763 147 G HN 0.256 nan 8.290 nan 0.000 0.561 148 P HA 0.038 nan 4.420 nan 0.000 0.214 148 P C 1.976 179.304 177.300 0.047 0.000 1.167 148 P CA 0.075 63.193 63.100 0.030 0.000 0.882 148 P CB -0.117 31.581 31.700 -0.002 0.000 0.777 149 L N -0.812 120.441 121.223 0.050 0.000 2.137 149 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 149 L C 2.183 179.111 176.870 0.098 0.000 1.085 149 L CA 1.686 56.571 54.840 0.075 0.000 0.760 149 L CB -1.405 40.721 42.059 0.111 0.000 0.893 149 L HN -0.085 nan 8.230 nan 0.000 0.434 150 L N -1.153 120.139 121.223 0.116 0.000 1.976 150 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 150 L C 2.184 179.113 176.870 0.099 0.000 1.071 150 L CA 1.646 56.550 54.840 0.107 0.000 0.746 150 L CB -0.767 41.361 42.059 0.115 0.000 0.890 150 L HN 0.273 nan 8.230 nan 0.000 0.432 151 D N 0.090 120.543 120.400 0.087 0.000 2.221 151 D HA -0.182 4.458 4.640 -0.000 0.000 0.204 151 D C 2.028 178.369 176.300 0.070 0.000 0.982 151 D CA 1.419 55.466 54.000 0.078 0.000 0.857 151 D CB 0.046 40.879 40.800 0.054 0.000 0.934 151 D HN 0.384 nan 8.370 nan 0.000 0.475 152 A N 1.222 124.079 122.820 0.061 0.000 1.898 152 A HA 0.110 4.430 4.320 -0.000 0.000 0.214 152 A C 2.399 180.017 177.584 0.056 0.000 1.183 152 A CA 1.571 53.638 52.037 0.050 0.000 0.622 152 A CB -0.613 18.412 19.000 0.041 0.000 0.824 152 A HN 0.199 nan 8.150 nan 0.000 0.444 153 A N 0.751 123.609 122.820 0.063 0.000 1.929 153 A HA -0.182 4.137 4.320 -0.000 0.000 0.221 153 A C 0.189 177.810 177.584 0.063 0.000 1.211 153 A CA 2.261 54.330 52.037 0.052 0.000 0.657 153 A CB -2.018 17.003 19.000 0.035 0.000 0.827 153 A HN 0.453 nan 8.150 nan 0.000 0.462 154 P HA -0.026 nan 4.420 nan 0.000 0.224 154 P C 0.355 177.699 177.300 0.074 0.000 1.142 154 P CA 1.383 64.563 63.100 0.133 0.000 0.778 154 P CB -0.031 31.767 31.700 0.165 0.000 0.764 155 T N 0.000 114.586 114.554 0.053 0.000 3.816 155 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 155 T CA 0.000 62.122 62.100 0.036 0.000 1.349 155 T CB 0.000 68.886 68.868 0.030 0.000 0.612 155 T HN 0.000 nan 8.240 nan 0.000 0.658