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 2bef_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.043 176.094 -0.085 0.000 1.182 6 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 6 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 7 N N 2.983 121.575 118.700 -0.179 0.000 2.521 7 N HA 0.033 4.773 4.740 0.000 0.000 0.188 7 N C 0.493 175.955 175.510 -0.081 0.000 1.146 7 N CA 0.090 53.003 53.050 -0.229 0.000 0.893 7 N CB 0.113 38.222 38.487 -0.630 0.000 0.975 7 N HN 0.433 nan 8.380 nan 0.000 0.451 8 K N 1.240 121.605 120.400 -0.059 0.000 2.469 8 K HA 0.067 4.387 4.320 0.000 0.000 0.201 8 K C 0.058 176.647 176.600 -0.017 0.000 1.028 8 K CA 0.057 56.327 56.287 -0.029 0.000 1.170 8 K CB -0.025 32.455 32.500 -0.033 0.000 0.874 8 K HN 0.435 nan 8.250 nan 0.000 0.507 9 E N 1.642 121.834 120.200 -0.013 0.000 2.354 9 E HA 0.102 4.452 4.350 0.000 0.000 0.269 9 E C -0.633 175.949 176.600 -0.030 0.000 1.036 9 E CA -0.190 56.199 56.400 -0.018 0.000 0.876 9 E CB 0.697 30.387 29.700 -0.016 0.000 1.009 9 E HN 0.046 nan 8.360 nan 0.000 0.416 10 R N 1.804 122.284 120.500 -0.033 0.000 2.854 10 R HA 0.495 4.835 4.340 0.000 0.000 0.271 10 R C -0.794 175.483 176.300 -0.037 0.000 0.994 10 R CA -0.837 55.237 56.100 -0.043 0.000 0.945 10 R CB 2.293 32.570 30.300 -0.039 0.000 1.194 10 R HN 0.488 nan 8.270 nan 0.000 0.476 11 T N 0.410 114.939 114.554 -0.042 0.000 2.864 11 T HA 0.535 4.885 4.350 0.000 0.000 0.299 11 T C -1.914 172.810 174.700 0.040 0.000 1.166 11 T CA -0.578 61.515 62.100 -0.012 0.000 1.007 11 T CB 1.140 69.953 68.868 -0.092 0.000 1.219 11 T HN 0.382 nan 8.240 nan 0.000 0.506 12 F N 3.985 123.902 119.950 -0.055 0.000 2.449 12 F HA 0.754 5.281 4.527 0.000 0.000 0.342 12 F C -1.585 174.175 175.800 -0.066 0.000 1.127 12 F CA -0.859 57.114 58.000 -0.045 0.000 0.975 12 F CB 0.694 39.708 39.000 0.023 0.000 1.146 12 F HN 0.408 nan 8.300 nan 0.000 0.444 13 L N 5.971 126.719 121.223 -0.790 0.000 2.346 13 L HA 0.893 5.233 4.340 0.000 0.000 0.274 13 L C -0.672 175.654 176.870 -0.906 0.000 1.007 13 L CA -1.127 53.332 54.840 -0.637 0.000 0.818 13 L CB 1.941 43.763 42.059 -0.396 0.000 1.284 13 L HN 0.756 nan 8.230 nan 0.000 0.424 14 A N 2.315 124.823 122.820 -0.519 0.000 2.381 14 A HA 0.684 5.004 4.320 0.000 0.000 0.299 14 A C -0.893 176.605 177.584 -0.143 0.000 1.049 14 A CA -0.493 51.283 52.037 -0.435 0.000 0.715 14 A CB 1.588 20.289 19.000 -0.498 0.000 1.222 14 A HN 0.356 nan 8.150 nan 0.000 0.428 15 V N 3.928 123.777 119.914 -0.107 0.000 2.455 15 V HA 0.124 4.244 4.120 0.000 0.000 0.273 15 V C 0.646 176.736 176.094 -0.006 0.000 1.045 15 V CA -0.040 62.247 62.300 -0.021 0.000 0.976 15 V CB 0.492 32.306 31.823 -0.016 0.000 0.993 15 V HN 0.930 nan 8.190 nan 0.000 0.475 16 K N 5.769 126.204 120.400 0.057 0.000 2.132 16 K HA 0.213 4.533 4.320 0.000 0.000 0.240 16 K C -1.538 175.058 176.600 -0.007 0.000 1.036 16 K CA -1.230 55.088 56.287 0.050 0.000 0.888 16 K CB 0.143 32.776 32.500 0.223 0.000 1.071 16 K HN 0.284 nan 8.250 nan 0.000 0.502 17 P HA -0.215 nan 4.420 nan 0.000 0.218 17 P C 0.448 177.782 177.300 0.056 0.000 1.148 17 P CA 1.359 64.371 63.100 -0.146 0.000 0.822 17 P CB 0.060 31.516 31.700 -0.407 0.000 0.784 18 D N -0.855 119.703 120.400 0.263 0.000 2.097 18 D HA -0.101 4.539 4.640 0.000 0.000 0.197 18 D C 2.210 178.581 176.300 0.119 0.000 0.984 18 D CA 1.737 55.890 54.000 0.256 0.000 0.826 18 D CB -1.563 39.426 40.800 0.315 0.000 0.973 18 D HN 0.137 nan 8.370 nan 0.000 0.460 19 G N 0.677 109.536 108.800 0.098 0.000 2.448 19 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 19 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 19 G C 1.889 176.784 174.900 -0.008 0.000 1.127 19 G CA 0.928 46.040 45.100 0.020 0.000 0.766 19 G HN 0.307 nan 8.290 nan 0.000 0.552 20 V N 1.151 121.069 119.914 0.008 0.000 2.379 20 V HA -0.013 4.107 4.120 0.000 0.000 0.245 20 V C 3.201 179.294 176.094 -0.003 0.000 1.044 20 V CA 1.802 64.098 62.300 -0.006 0.000 1.036 20 V CB -0.513 31.304 31.823 -0.009 0.000 0.664 20 V HN 0.432 nan 8.190 nan 0.000 0.453 21 A N -0.182 122.646 122.820 0.014 0.000 2.014 21 A HA -0.105 4.215 4.320 0.000 0.000 0.218 21 A C 2.270 179.859 177.584 0.009 0.000 1.163 21 A CA 1.018 53.065 52.037 0.017 0.000 0.652 21 A CB -0.380 18.643 19.000 0.038 0.000 0.808 21 A HN 0.487 nan 8.150 nan 0.000 0.449 22 R N -1.083 119.418 120.500 0.001 0.000 2.313 22 R HA 0.176 4.516 4.340 0.000 0.000 0.199 22 R C 0.921 177.194 176.300 -0.046 0.000 0.958 22 R CA 0.478 56.569 56.100 -0.016 0.000 1.047 22 R CB -0.087 30.202 30.300 -0.018 0.000 0.955 22 R HN 0.630 nan 8.270 nan 0.000 0.481 23 G N 1.274 110.046 108.800 -0.047 0.000 2.291 23 G HA2 -0.229 3.731 3.960 0.000 0.000 0.271 23 G HA3 -0.229 3.731 3.960 0.000 0.000 0.271 23 G C 0.207 175.046 174.900 -0.102 0.000 1.099 23 G CA -0.234 44.833 45.100 -0.056 0.000 0.919 23 G HN 0.306 nan 8.290 nan 0.000 0.496 24 L N -0.511 120.634 121.223 -0.130 0.000 2.808 24 L HA 0.184 4.525 4.340 0.000 0.000 0.246 24 L C 2.391 179.185 176.870 -0.127 0.000 1.153 24 L CA -0.226 54.486 54.840 -0.214 0.000 0.956 24 L CB 0.509 42.356 42.059 -0.354 0.000 1.270 24 L HN 0.213 nan 8.230 nan 0.000 0.528 25 V N 0.651 120.528 119.914 -0.062 0.000 2.261 25 V HA -0.213 3.907 4.120 0.000 0.000 0.246 25 V C 2.546 178.645 176.094 0.008 0.000 1.047 25 V CA 2.426 64.715 62.300 -0.018 0.000 1.015 25 V CB -0.911 30.908 31.823 -0.007 0.000 0.642 25 V HN 0.593 nan 8.190 nan 0.000 0.446 26 G N -0.466 108.334 108.800 0.001 0.000 2.422 26 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 26 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 26 G C 1.472 176.388 174.900 0.027 0.000 1.140 26 G CA 0.946 46.060 45.100 0.024 0.000 0.775 26 G HN 0.567 nan 8.290 nan 0.000 0.545 27 E N 0.782 120.975 120.200 -0.011 0.000 2.058 27 E HA -0.122 4.228 4.350 0.000 0.000 0.194 27 E C 2.308 178.926 176.600 0.030 0.000 0.997 27 E CA 1.074 57.470 56.400 -0.006 0.000 0.801 27 E CB -0.390 29.255 29.700 -0.092 0.000 0.746 27 E HN 0.494 nan 8.360 nan 0.000 0.450 28 I N 0.190 120.781 120.570 0.034 0.000 2.202 28 I HA -0.210 3.960 4.170 0.000 0.000 0.242 28 I C 2.352 178.598 176.117 0.216 0.000 1.091 28 I CA 0.951 62.320 61.300 0.116 0.000 1.368 28 I CB -0.225 37.842 38.000 0.112 0.000 1.058 28 I HN 0.176 nan 8.210 nan 0.000 0.410 29 I N 0.796 121.487 120.570 0.202 0.000 2.286 29 I HA -0.299 3.872 4.170 0.000 0.000 0.248 29 I C 2.725 178.989 176.117 0.245 0.000 1.115 29 I CA 1.359 62.839 61.300 0.299 0.000 1.392 29 I CB -0.483 37.655 38.000 0.231 0.000 1.065 29 I HN 0.203 nan 8.210 nan 0.000 0.418 30 A N 0.663 123.560 122.820 0.128 0.000 1.969 30 A HA -0.159 4.161 4.320 0.000 0.000 0.218 30 A C 2.364 179.947 177.584 -0.001 0.000 1.169 30 A CA 1.117 53.196 52.037 0.069 0.000 0.635 30 A CB -0.474 18.551 19.000 0.042 0.000 0.810 30 A HN 0.312 nan 8.150 nan 0.000 0.445 31 R N -1.823 118.635 120.500 -0.069 0.000 2.096 31 R HA -0.143 4.197 4.340 0.000 0.000 0.235 31 R C 1.719 177.810 176.300 -0.347 0.000 1.127 31 R CA 1.761 57.721 56.100 -0.233 0.000 0.968 31 R CB -0.371 29.724 30.300 -0.342 0.000 0.861 31 R HN 0.699 nan 8.270 nan 0.000 0.440 32 Y N 0.308 120.511 120.300 -0.163 0.000 2.365 32 Y HA -0.019 4.531 4.550 0.000 0.000 0.293 32 Y C 2.068 177.863 175.900 -0.175 0.000 1.119 32 Y CA 0.699 58.622 58.100 -0.295 0.000 1.203 32 Y CB 0.030 37.941 38.460 -0.916 0.000 1.026 32 Y HN 0.063 nan 8.280 nan 0.000 0.549 33 E N 0.403 120.663 120.200 0.099 0.000 2.072 33 E HA -0.169 4.181 4.350 0.000 0.000 0.191 33 E C 1.877 178.475 176.600 -0.004 0.000 0.985 33 E CA 1.021 57.496 56.400 0.124 0.000 0.801 33 E CB -0.050 29.737 29.700 0.145 0.000 0.750 33 E HN 0.437 nan 8.360 nan 0.000 0.452 34 K N 0.718 121.089 120.400 -0.050 0.000 2.148 34 K HA -0.154 4.166 4.320 0.000 0.000 0.204 34 K C 2.093 178.597 176.600 -0.159 0.000 1.050 34 K CA 0.940 57.173 56.287 -0.090 0.000 0.942 34 K CB -0.014 32.434 32.500 -0.085 0.000 0.724 34 K HN -0.145 nan 8.250 nan 0.000 0.446 35 K N 0.008 120.271 120.400 -0.228 0.000 2.097 35 K HA -0.101 4.219 4.320 0.000 0.000 0.205 35 K C 1.036 177.334 176.600 -0.505 0.000 1.050 35 K CA 1.729 57.800 56.287 -0.360 0.000 0.938 35 K CB 0.113 32.367 32.500 -0.410 0.000 0.718 35 K HN 0.282 nan 8.250 nan 0.000 0.442 36 G N -1.711 106.823 108.800 -0.444 0.000 2.198 36 G HA2 -0.117 3.843 3.960 0.000 0.000 0.156 36 G HA3 -0.117 3.843 3.960 0.000 0.000 0.156 36 G C -0.383 174.355 174.900 -0.271 0.000 1.012 36 G CA -0.318 44.554 45.100 -0.379 0.000 0.692 36 G HN 0.084 nan 8.290 nan 0.000 0.492 37 F N 0.945 120.962 119.950 0.111 0.000 2.384 37 F HA 0.639 5.166 4.527 0.000 0.000 0.338 37 F C 0.848 176.871 175.800 0.371 0.000 1.103 37 F CA -1.265 56.872 58.000 0.228 0.000 1.157 37 F CB 1.605 40.702 39.000 0.161 0.000 1.167 37 F HN -0.064 nan 8.300 nan 0.000 0.529 38 V N 4.472 124.703 119.914 0.528 0.000 2.472 38 V HA 0.226 4.346 4.120 0.000 0.000 0.290 38 V C -0.342 175.826 176.094 0.123 0.000 1.037 38 V CA -0.907 61.573 62.300 0.300 0.000 0.908 38 V CB 1.638 33.568 31.823 0.179 0.000 0.985 38 V HN 0.483 nan 8.190 nan 0.000 0.454 39 L N 6.676 127.834 121.223 -0.107 0.000 2.342 39 L HA 0.261 4.601 4.340 0.000 0.000 0.285 39 L C 0.853 177.535 176.870 -0.314 0.000 1.095 39 L CA 0.523 55.039 54.840 -0.540 0.000 0.843 39 L CB 1.127 42.925 42.059 -0.435 0.000 1.201 39 L HN 0.622 nan 8.230 nan 0.000 0.445 40 V N 2.074 121.785 119.914 -0.338 0.000 3.621 40 V HA 0.655 4.775 4.120 0.000 0.000 0.285 40 V C 0.651 176.576 176.094 -0.282 0.000 1.346 40 V CA 0.546 62.707 62.300 -0.232 0.000 1.104 40 V CB -0.305 31.415 31.823 -0.171 0.000 0.913 40 V HN 0.777 nan 8.190 nan 0.000 0.432 41 G N 0.355 108.927 108.800 -0.380 0.000 2.766 41 G HA2 0.632 4.592 3.960 0.000 0.000 0.297 41 G HA3 0.632 4.592 3.960 0.000 0.000 0.297 41 G C -2.155 172.638 174.900 -0.178 0.000 1.431 41 G CA -0.492 44.375 45.100 -0.388 0.000 1.042 41 G HN 0.487 nan 8.290 nan 0.000 0.542 42 L N 1.294 122.591 121.223 0.123 0.000 2.549 42 L HA 0.899 5.239 4.340 0.000 0.000 0.259 42 L C -0.872 176.124 176.870 0.210 0.000 0.934 42 L CA -0.594 54.336 54.840 0.150 0.000 0.865 42 L CB 2.042 44.104 42.059 0.006 0.000 1.352 42 L HN 0.958 nan 8.230 nan 0.000 0.410 43 K N 2.864 123.364 120.400 0.166 0.000 2.642 43 K HA 0.501 4.821 4.320 0.000 0.000 0.290 43 K C -2.001 174.617 176.600 0.031 0.000 1.006 43 K CA -0.977 55.351 56.287 0.069 0.000 0.869 43 K CB 1.508 34.016 32.500 0.014 0.000 1.499 43 K HN 0.609 nan 8.250 nan 0.000 0.403 44 Q N 1.839 121.647 119.800 0.012 0.000 2.337 44 Q HA 0.697 5.037 4.340 0.000 0.000 0.266 44 Q C -1.458 174.544 176.000 0.004 0.000 1.023 44 Q CA -0.962 54.846 55.803 0.010 0.000 0.829 44 Q CB 1.574 30.316 28.738 0.005 0.000 1.306 44 Q HN 0.674 nan 8.270 nan 0.000 0.449 45 L N -0.434 120.799 121.223 0.018 0.000 2.671 45 L HA 0.701 5.041 4.340 0.000 0.000 0.259 45 L C -1.512 175.366 176.870 0.013 0.000 1.021 45 L CA -1.213 53.631 54.840 0.007 0.000 0.871 45 L CB 1.688 43.747 42.059 -0.000 0.000 1.472 45 L HN 0.298 nan 8.230 nan 0.000 0.410 46 V N 1.807 121.712 119.914 -0.016 0.000 2.333 46 V HA 0.408 4.528 4.120 0.000 0.000 0.274 46 V C -1.963 174.103 176.094 -0.048 0.000 1.028 46 V CA -1.306 60.979 62.300 -0.026 0.000 0.851 46 V CB 0.783 32.586 31.823 -0.034 0.000 1.000 46 V HN 0.679 nan 8.190 nan 0.000 0.456 47 P HA 0.121 nan 4.420 nan 0.000 0.266 47 P C 0.140 177.361 177.300 -0.131 0.000 1.195 47 P CA 0.191 63.216 63.100 -0.125 0.000 0.768 47 P CB 0.371 32.029 31.700 -0.070 0.000 0.838 48 T N 1.648 116.093 114.554 -0.182 0.000 2.904 48 T HA 0.071 4.421 4.350 0.000 0.000 0.290 48 T C 1.397 176.022 174.700 -0.124 0.000 1.018 48 T CA -0.426 61.590 62.100 -0.139 0.000 1.075 48 T CB 0.462 69.238 68.868 -0.154 0.000 0.986 48 T HN 0.392 nan 8.240 nan 0.000 0.523 49 K N 1.588 121.939 120.400 -0.082 0.000 2.152 49 K HA -0.145 4.175 4.320 0.000 0.000 0.206 49 K C 1.321 177.886 176.600 -0.057 0.000 1.048 49 K CA 1.585 57.836 56.287 -0.061 0.000 0.933 49 K CB 0.077 32.553 32.500 -0.040 0.000 0.721 49 K HN 0.496 nan 8.250 nan 0.000 0.447 50 D N 0.518 120.875 120.400 -0.073 0.000 2.183 50 D HA -0.129 4.511 4.640 0.000 0.000 0.203 50 D C 1.809 178.047 176.300 -0.104 0.000 0.969 50 D CA 0.630 54.591 54.000 -0.066 0.000 0.842 50 D CB 0.083 40.840 40.800 -0.072 0.000 0.957 50 D HN 0.167 nan 8.370 nan 0.000 0.484 51 L N 1.090 122.197 121.223 -0.194 0.000 2.044 51 L HA 0.014 4.354 4.340 0.000 0.000 0.205 51 L C 2.171 178.902 176.870 -0.233 0.000 1.075 51 L CA 1.595 56.233 54.840 -0.337 0.000 0.747 51 L CB -0.785 40.923 42.059 -0.584 0.000 0.903 51 L HN -0.080 nan 8.230 nan 0.000 0.435 52 A N -0.792 121.945 122.820 -0.138 0.000 1.940 52 A HA -0.225 4.095 4.320 0.000 0.000 0.219 52 A C 2.167 179.840 177.584 0.148 0.000 1.176 52 A CA 1.915 53.968 52.037 0.026 0.000 0.631 52 A CB -0.593 18.429 19.000 0.037 0.000 0.814 52 A HN 0.630 nan 8.150 nan 0.000 0.446 53 E N -0.305 119.959 120.200 0.107 0.000 2.152 53 E HA -0.066 4.284 4.350 0.000 0.000 0.192 53 E C 2.194 178.947 176.600 0.255 0.000 0.983 53 E CA 1.096 57.652 56.400 0.260 0.000 0.818 53 E CB -0.047 29.793 29.700 0.234 0.000 0.758 53 E HN 0.613 nan 8.360 nan 0.000 0.467 54 S N 0.121 115.885 115.700 0.106 0.000 2.377 54 S HA -0.134 4.336 4.470 0.000 0.000 0.223 54 S C 1.777 176.409 174.600 0.054 0.000 1.030 54 S CA 0.947 59.178 58.200 0.052 0.000 0.970 54 S CB -0.269 62.914 63.200 -0.028 0.000 0.830 54 S HN 0.351 nan 8.310 nan 0.000 0.473 55 H N 0.572 119.607 119.070 -0.058 0.000 2.319 55 H HA -0.091 4.465 4.556 0.000 0.000 0.299 55 H C 0.588 175.860 175.328 -0.094 0.000 1.092 55 H CA 1.731 57.709 56.048 -0.117 0.000 1.302 55 H CB -0.213 29.440 29.762 -0.182 0.000 1.373 55 H HN 0.369 nan 8.280 nan 0.000 0.497 56 Y N -0.035 120.384 120.300 0.198 0.000 2.645 56 Y HA 0.414 4.964 4.550 -0.000 0.000 0.307 56 Y C 1.893 177.948 175.900 0.259 0.000 1.151 56 Y CA 0.092 58.353 58.100 0.269 0.000 1.291 56 Y CB -0.560 38.200 38.460 0.500 0.000 1.135 56 Y HN 0.386 nan 8.280 nan 0.000 0.523 57 A N 0.503 123.453 122.820 0.216 0.000 1.986 57 A HA -0.268 4.052 4.320 0.000 0.000 0.220 57 A C 2.135 179.671 177.584 -0.080 0.000 1.171 57 A CA 2.004 54.082 52.037 0.069 0.000 0.640 57 A CB -0.458 18.550 19.000 0.015 0.000 0.811 57 A HN 0.668 nan 8.150 nan 0.000 0.451 58 E N -1.201 118.907 120.200 -0.152 0.000 2.472 58 E HA -0.185 4.165 4.350 0.000 0.000 0.200 58 E C 0.527 176.926 176.600 -0.334 0.000 1.046 58 E CA 1.141 57.377 56.400 -0.273 0.000 0.871 58 E CB -0.361 29.139 29.700 -0.333 0.000 0.806 58 E HN 0.785 nan 8.360 nan 0.000 0.533 59 H N 0.712 119.778 119.070 -0.006 0.000 2.581 59 H HA 0.147 4.703 4.556 0.000 0.000 0.275 59 H C 1.206 176.244 175.328 -0.483 0.000 1.126 59 H CA 0.452 56.436 56.048 -0.107 0.000 1.097 59 H CB 0.484 30.307 29.762 0.102 0.000 1.626 59 H HN 0.316 nan 8.280 nan 0.000 0.565 60 K N 1.349 121.345 120.400 -0.672 0.000 2.360 60 K HA -0.096 4.224 4.320 0.000 0.000 0.201 60 K C 0.851 176.959 176.600 -0.820 0.000 1.046 60 K CA 1.435 56.878 56.287 -1.407 0.000 0.945 60 K CB 0.199 32.163 32.500 -0.893 0.000 0.750 60 K HN 0.209 nan 8.250 nan 0.000 0.464 61 E N 0.267 120.201 120.200 -0.443 0.000 2.481 61 E HA 0.098 4.448 4.350 0.000 0.000 0.198 61 E C -0.140 176.326 176.600 -0.224 0.000 1.027 61 E CA -0.348 55.893 56.400 -0.265 0.000 0.900 61 E CB 0.528 30.126 29.700 -0.171 0.000 0.993 61 E HN 0.194 nan 8.360 nan 0.000 0.482 62 R N 1.788 122.100 120.500 -0.313 0.000 2.490 62 R HA 0.092 4.432 4.340 0.000 0.000 0.278 62 R C -1.531 174.542 176.300 -0.378 0.000 1.069 62 R CA -1.338 54.529 56.100 -0.387 0.000 1.080 62 R CB 0.323 30.199 30.300 -0.708 0.000 1.030 62 R HN -0.019 nan 8.270 nan 0.000 0.491 63 P HA -0.157 nan 4.420 nan 0.000 0.219 63 P C 0.870 178.171 177.300 0.002 0.000 1.146 63 P CA 1.492 64.559 63.100 -0.055 0.000 0.808 63 P CB -0.052 31.669 31.700 0.036 0.000 0.779 64 F N -3.412 116.580 119.950 0.069 0.000 2.797 64 F HA 0.266 4.793 4.527 0.000 0.000 0.302 64 F C 1.836 177.687 175.800 0.085 0.000 1.130 64 F CA -0.963 57.063 58.000 0.042 0.000 1.387 64 F CB -1.512 37.477 39.000 -0.018 0.000 1.107 64 F HN -0.271 nan 8.300 nan 0.000 0.577 65 F N 2.324 122.095 119.950 -0.298 0.000 2.075 65 F HA 0.061 4.588 4.527 0.000 0.000 0.297 65 F C 2.416 178.232 175.800 0.027 0.000 1.113 65 F CA 1.836 59.759 58.000 -0.128 0.000 1.218 65 F CB -0.867 38.029 39.000 -0.173 0.000 0.984 65 F HN 0.091 nan 8.300 nan 0.000 0.472 66 G N -0.510 108.329 108.800 0.066 0.000 2.446 66 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 66 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 66 G C 1.918 176.802 174.900 -0.027 0.000 1.168 66 G CA 0.797 45.884 45.100 -0.022 0.000 0.771 66 G HN 0.648 nan 8.290 nan 0.000 0.551 67 G N 0.525 109.352 108.800 0.044 0.000 2.408 67 G HA2 -0.081 3.879 3.960 0.000 0.000 0.217 67 G HA3 -0.081 3.879 3.960 0.000 0.000 0.217 67 G C 1.727 176.679 174.900 0.087 0.000 1.150 67 G CA 1.018 46.158 45.100 0.066 0.000 0.776 67 G HN 0.407 nan 8.290 nan 0.000 0.542 68 L N 0.942 122.218 121.223 0.089 0.000 2.017 68 L HA 0.017 4.357 4.340 0.000 0.000 0.208 68 L C 2.856 179.794 176.870 0.113 0.000 1.073 68 L CA 1.511 56.417 54.840 0.110 0.000 0.745 68 L CB -0.701 41.397 42.059 0.065 0.000 0.894 68 L HN 0.072 nan 8.230 nan 0.000 0.432 69 V N -0.822 119.044 119.914 -0.079 0.000 2.490 69 V HA -0.219 3.901 4.120 0.000 0.000 0.250 69 V C 2.542 178.630 176.094 -0.011 0.000 1.061 69 V CA 1.712 63.952 62.300 -0.101 0.000 1.064 69 V CB -0.514 31.053 31.823 -0.427 0.000 0.670 69 V HN 0.502 nan 8.190 nan 0.000 0.461 70 S N -0.372 115.341 115.700 0.021 0.000 2.387 70 S HA -0.104 4.366 4.470 0.000 0.000 0.226 70 S C 1.709 176.378 174.600 0.115 0.000 1.026 70 S CA 1.479 59.711 58.200 0.053 0.000 0.972 70 S CB -0.303 62.932 63.200 0.058 0.000 0.814 70 S HN 0.677 nan 8.310 nan 0.000 0.477 71 F N 2.090 122.051 119.950 0.018 0.000 2.149 71 F HA 0.057 4.583 4.527 -0.000 0.000 0.294 71 F C 1.721 177.560 175.800 0.064 0.000 1.095 71 F CA 0.770 58.792 58.000 0.037 0.000 1.276 71 F CB -0.485 38.537 39.000 0.036 0.000 1.023 71 F HN 0.031 nan 8.300 nan 0.000 0.480 72 I N 1.146 121.610 120.570 -0.177 0.000 2.502 72 I HA -0.241 3.929 4.170 0.000 0.000 0.258 72 I C 2.175 178.195 176.117 -0.162 0.000 1.172 72 I CA 2.035 63.200 61.300 -0.226 0.000 1.430 72 I CB -1.098 37.000 38.000 0.163 0.000 1.086 72 I HN 0.482 nan 8.210 nan 0.000 0.440 73 T N -4.078 110.417 114.554 -0.098 0.000 3.092 73 T HA 0.116 4.466 4.350 0.000 0.000 0.258 73 T C 1.523 176.181 174.700 -0.069 0.000 1.031 73 T CA 0.411 62.468 62.100 -0.071 0.000 0.925 73 T CB -0.432 68.408 68.868 -0.046 0.000 1.036 73 T HN 0.322 nan 8.240 nan 0.000 0.544 74 S N 0.108 115.752 115.700 -0.093 0.000 2.562 74 S HA 0.528 4.998 4.470 0.000 0.000 0.221 74 S C 1.063 175.631 174.600 -0.053 0.000 0.975 74 S CA 0.037 58.210 58.200 -0.045 0.000 0.918 74 S CB -0.008 63.198 63.200 0.010 0.000 0.772 74 S HN 0.885 nan 8.310 nan 0.000 0.531 75 G N 0.652 109.397 108.800 -0.092 0.000 2.488 75 G HA2 0.550 4.510 3.960 0.000 0.000 0.301 75 G HA3 0.550 4.510 3.960 0.000 0.000 0.301 75 G C -3.591 171.268 174.900 -0.068 0.000 1.339 75 G CA -1.231 43.829 45.100 -0.066 0.000 0.803 75 G HN 0.056 nan 8.290 nan 0.000 0.482 76 P HA 0.455 nan 4.420 nan 0.000 0.269 76 P C -0.604 176.677 177.300 -0.032 0.000 1.215 76 P CA -0.298 62.787 63.100 -0.027 0.000 0.780 76 P CB 1.346 33.036 31.700 -0.016 0.000 0.898 77 V N 2.213 122.125 119.914 -0.004 0.000 2.789 77 V HA 0.403 4.523 4.120 0.000 0.000 0.311 77 V C -0.384 175.709 176.094 -0.003 0.000 1.073 77 V CA -0.841 61.456 62.300 -0.006 0.000 0.921 77 V CB 2.516 34.370 31.823 0.053 0.000 1.009 77 V HN 0.447 nan 8.190 nan 0.000 0.426 78 V N 3.431 123.325 119.914 -0.034 0.000 2.334 78 V HA 0.935 5.055 4.120 0.000 0.000 0.281 78 V C 0.164 176.204 176.094 -0.090 0.000 1.016 78 V CA -0.187 62.096 62.300 -0.029 0.000 0.832 78 V CB 0.987 32.803 31.823 -0.013 0.000 0.999 78 V HN 1.141 nan 8.190 nan 0.000 0.439 79 A N 8.303 131.083 122.820 -0.067 0.000 2.316 79 A HA 0.965 5.285 4.320 0.000 0.000 0.284 79 A C -0.086 177.522 177.584 0.040 0.000 1.115 79 A CA -0.374 51.575 52.037 -0.147 0.000 0.812 79 A CB 0.946 19.976 19.000 0.050 0.000 1.064 79 A HN 1.709 nan 8.150 nan 0.000 0.489 80 M N 1.238 120.731 119.600 -0.178 0.000 2.603 80 M HA 0.706 5.186 4.480 0.000 0.000 0.275 80 M C -1.645 174.457 176.300 -0.330 0.000 1.226 80 M CA -0.865 54.338 55.300 -0.162 0.000 0.870 80 M CB 1.759 34.230 32.600 -0.214 0.000 1.716 80 M HN 1.040 nan 8.290 nan 0.000 0.482 81 V N 1.260 120.914 119.914 -0.433 0.000 2.577 81 V HA 0.713 4.833 4.120 0.000 0.000 0.303 81 V C -2.114 173.736 176.094 -0.407 0.000 1.042 81 V CA -0.234 61.866 62.300 -0.333 0.000 0.872 81 V CB 1.879 33.522 31.823 -0.300 0.000 0.998 81 V HN 0.843 nan 8.190 nan 0.000 0.423 82 F N 3.768 123.586 119.950 -0.220 0.000 2.470 82 F HA 0.713 5.240 4.527 -0.000 0.000 0.329 82 F C 0.401 176.116 175.800 -0.141 0.000 1.072 82 F CA -0.218 57.688 58.000 -0.157 0.000 0.989 82 F CB 1.930 40.812 39.000 -0.197 0.000 1.193 82 F HN 0.705 nan 8.300 nan 0.000 0.481 83 E N 0.797 121.083 120.200 0.143 0.000 2.288 83 E HA 0.729 5.079 4.350 0.000 0.000 0.268 83 E C -0.820 175.918 176.600 0.232 0.000 0.885 83 E CA -0.819 55.635 56.400 0.090 0.000 0.767 83 E CB 2.253 31.985 29.700 0.054 0.000 1.220 83 E HN 0.844 nan 8.360 nan 0.000 0.427 84 G N 2.475 111.385 108.800 0.183 0.000 2.352 84 G HA2 0.005 3.965 3.960 0.000 0.000 0.305 84 G HA3 0.005 3.965 3.960 0.000 0.000 0.305 84 G C -1.423 173.632 174.900 0.259 0.000 1.537 84 G CA -0.843 44.497 45.100 0.400 0.000 0.959 84 G HN 0.572 nan 8.290 nan 0.000 0.668 85 K N 0.078 120.678 120.400 0.335 0.000 2.511 85 K HA 0.394 4.714 4.320 0.000 0.000 0.280 85 K C 1.546 178.282 176.600 0.227 0.000 1.008 85 K CA 1.461 57.886 56.287 0.229 0.000 1.050 85 K CB 0.057 32.731 32.500 0.289 0.000 0.889 85 K HN 2.276 nan 8.250 nan 0.000 0.484 86 G N 2.662 111.527 108.800 0.108 0.000 2.225 86 G HA2 -0.330 3.630 3.960 0.000 0.000 0.272 86 G HA3 -0.330 3.630 3.960 0.000 0.000 0.272 86 G C 0.723 175.620 174.900 -0.006 0.000 0.996 86 G CA 0.528 45.672 45.100 0.074 0.000 0.710 86 G HN 0.607 nan 8.290 nan 0.000 0.522 87 V N -0.299 119.518 119.914 -0.162 0.000 2.370 87 V HA -0.253 3.867 4.120 0.000 0.000 0.252 87 V C 2.780 178.693 176.094 -0.302 0.000 1.068 87 V CA 2.948 64.915 62.300 -0.555 0.000 1.061 87 V CB -0.263 31.109 31.823 -0.753 0.000 0.656 87 V HN 0.434 nan 8.190 nan 0.000 0.455 88 V N 0.348 120.174 119.914 -0.147 0.000 2.237 88 V HA -0.220 3.900 4.120 0.000 0.000 0.245 88 V C 2.768 178.837 176.094 -0.042 0.000 1.046 88 V CA 2.356 64.607 62.300 -0.081 0.000 1.007 88 V CB -1.258 30.545 31.823 -0.034 0.000 0.638 88 V HN 0.653 nan 8.190 nan 0.000 0.445 89 A N -1.156 121.656 122.820 -0.012 0.000 2.014 89 A HA -0.161 4.159 4.320 0.000 0.000 0.218 89 A C 2.500 180.104 177.584 0.033 0.000 1.163 89 A CA 1.844 53.890 52.037 0.015 0.000 0.652 89 A CB -0.538 18.477 19.000 0.026 0.000 0.808 89 A HN 0.469 nan 8.150 nan 0.000 0.449 90 S N -0.261 115.467 115.700 0.046 0.000 2.371 90 S HA 0.021 4.491 4.470 0.000 0.000 0.224 90 S C 2.195 176.874 174.600 0.131 0.000 1.029 90 S CA 1.336 59.607 58.200 0.117 0.000 0.978 90 S CB -0.419 62.932 63.200 0.252 0.000 0.833 90 S HN 0.774 nan 8.310 nan 0.000 0.466 91 A N 2.000 124.873 122.820 0.090 0.000 1.978 91 A HA -0.069 4.251 4.320 0.000 0.000 0.220 91 A C 2.270 179.923 177.584 0.116 0.000 1.170 91 A CA 1.107 53.248 52.037 0.173 0.000 0.636 91 A CB -0.501 18.463 19.000 -0.061 0.000 0.810 91 A HN 0.483 nan 8.150 nan 0.000 0.448 92 R N -1.350 119.179 120.500 0.049 0.000 2.073 92 R HA -0.032 4.308 4.340 0.000 0.000 0.229 92 R C 2.048 178.373 176.300 0.043 0.000 1.120 92 R CA 1.169 57.291 56.100 0.036 0.000 0.967 92 R CB -0.789 29.525 30.300 0.023 0.000 0.862 92 R HN 0.502 nan 8.270 nan 0.000 0.436 93 L N 1.007 122.256 121.223 0.044 0.000 2.046 93 L HA -0.097 4.243 4.340 0.000 0.000 0.208 93 L C 2.229 179.111 176.870 0.020 0.000 1.077 93 L CA 1.690 56.548 54.840 0.030 0.000 0.747 93 L CB -0.348 41.731 42.059 0.033 0.000 0.896 93 L HN 0.103 nan 8.230 nan 0.000 0.432 94 M N -1.658 117.959 119.600 0.029 0.000 2.296 94 M HA -0.164 4.316 4.480 0.000 0.000 0.265 94 M C 2.119 178.422 176.300 0.005 0.000 1.064 94 M CA 1.475 56.762 55.300 -0.022 0.000 1.109 94 M CB -0.240 32.297 32.600 -0.106 0.000 1.396 94 M HN 0.234 nan 8.290 nan 0.000 0.430 95 I N -0.418 120.188 120.570 0.060 0.000 2.333 95 I HA -0.007 4.163 4.170 0.000 0.000 0.246 95 I C 1.384 177.528 176.117 0.045 0.000 1.106 95 I CA 0.914 62.258 61.300 0.072 0.000 1.411 95 I CB -0.232 37.813 38.000 0.076 0.000 1.082 95 I HN 0.488 nan 8.210 nan 0.000 0.420 96 G N 0.196 109.014 108.800 0.029 0.000 2.337 96 G HA2 -0.073 3.887 3.960 0.000 0.000 0.197 96 G HA3 -0.073 3.887 3.960 0.000 0.000 0.197 96 G C -0.587 174.325 174.900 0.020 0.000 1.238 96 G CA -0.340 44.770 45.100 0.016 0.000 1.119 96 G HN 0.324 nan 8.290 nan 0.000 0.514 97 V N -3.387 116.536 119.914 0.014 0.000 3.204 97 V HA 0.856 4.976 4.120 0.000 0.000 0.316 97 V C 1.641 177.743 176.094 0.013 0.000 1.160 97 V CA 0.835 63.144 62.300 0.015 0.000 1.044 97 V CB 0.771 32.598 31.823 0.007 0.000 1.136 97 V HN 1.345 nan 8.190 nan 0.000 0.455 98 T N 0.557 115.115 114.554 0.007 0.000 2.699 98 T HA -0.173 4.177 4.350 0.000 0.000 0.268 98 T C 0.936 175.616 174.700 -0.033 0.000 1.036 98 T CA 2.213 64.305 62.100 -0.012 0.000 1.147 98 T CB -0.562 68.284 68.868 -0.036 0.000 0.862 98 T HN 0.829 nan 8.240 nan 0.000 0.446 99 N N 1.867 120.546 118.700 -0.035 0.000 2.408 99 N HA 0.085 4.825 4.740 0.000 0.000 0.257 99 N C -2.287 173.209 175.510 -0.023 0.000 1.064 99 N CA -1.889 51.136 53.050 -0.040 0.000 0.952 99 N CB 1.675 40.138 38.487 -0.041 0.000 1.093 99 N HN -0.047 nan 8.380 nan 0.000 0.490 100 P HA -0.106 nan 4.420 nan 0.000 0.220 100 P C 1.116 178.406 177.300 -0.016 0.000 1.148 100 P CA 0.880 63.976 63.100 -0.007 0.000 0.803 100 P CB 0.291 31.995 31.700 0.006 0.000 0.782 101 L N -1.400 119.810 121.223 -0.021 0.000 2.275 101 L HA -0.069 4.271 4.340 0.000 0.000 0.215 101 L C 2.051 178.907 176.870 -0.023 0.000 1.119 101 L CA 1.159 55.985 54.840 -0.023 0.000 0.790 101 L CB -0.711 41.334 42.059 -0.023 0.000 0.919 101 L HN -0.036 nan 8.230 nan 0.000 0.443 102 A N -1.484 121.323 122.820 -0.021 0.000 2.345 102 A HA 0.181 4.501 4.320 0.000 0.000 0.225 102 A C 0.902 178.476 177.584 -0.018 0.000 1.243 102 A CA -0.105 51.920 52.037 -0.019 0.000 0.875 102 A CB 0.020 19.010 19.000 -0.016 0.000 0.929 102 A HN 0.203 nan 8.150 nan 0.000 0.502 103 S N 1.041 116.728 115.700 -0.021 0.000 2.513 103 S HA 0.549 5.019 4.470 0.000 0.000 0.276 103 S C 0.536 175.115 174.600 -0.034 0.000 1.254 103 S CA -0.210 57.977 58.200 -0.022 0.000 1.053 103 S CB 1.193 64.383 63.200 -0.017 0.000 0.958 103 S HN 0.651 nan 8.310 nan 0.000 0.491 104 A N 5.260 128.060 122.820 -0.033 0.000 2.498 104 A HA 0.415 4.735 4.320 0.000 0.000 0.239 104 A C -2.178 175.370 177.584 -0.060 0.000 1.068 104 A CA -1.175 50.837 52.037 -0.041 0.000 0.766 104 A CB -0.471 18.509 19.000 -0.035 0.000 1.003 104 A HN 0.522 nan 8.150 nan 0.000 0.497 105 P HA 0.261 nan 4.420 nan 0.000 0.268 105 P C 0.848 178.091 177.300 -0.094 0.000 1.205 105 P CA 1.324 64.367 63.100 -0.095 0.000 0.771 105 P CB 1.006 32.655 31.700 -0.085 0.000 0.858 106 G N 1.473 110.198 108.800 -0.124 0.000 2.253 106 G HA2 -0.183 3.777 3.960 0.000 0.000 0.209 106 G HA3 -0.183 3.777 3.960 0.000 0.000 0.209 106 G C 0.234 175.072 174.900 -0.104 0.000 0.997 106 G CA 0.232 45.267 45.100 -0.109 0.000 0.640 106 G HN 0.849 nan 8.290 nan 0.000 0.496 107 S N 0.045 115.689 115.700 -0.094 0.000 2.687 107 S HA 0.751 5.221 4.470 0.000 0.000 0.283 107 S C 1.544 176.110 174.600 -0.056 0.000 1.170 107 S CA -0.223 57.940 58.200 -0.062 0.000 1.008 107 S CB 1.802 64.980 63.200 -0.036 0.000 1.026 107 S HN 0.298 nan 8.310 nan 0.000 0.541 108 I N 0.869 121.450 120.570 0.019 0.000 2.142 108 I HA -0.177 3.993 4.170 0.000 0.000 0.240 108 I C 2.880 179.088 176.117 0.152 0.000 1.078 108 I CA 1.348 62.735 61.300 0.145 0.000 1.343 108 I CB -0.356 37.756 38.000 0.186 0.000 1.046 108 I HN 0.686 nan 8.210 nan 0.000 0.405 109 R N 0.639 121.194 120.500 0.092 0.000 2.115 109 R HA -0.060 4.280 4.340 0.000 0.000 0.230 109 R C 2.422 178.728 176.300 0.010 0.000 1.111 109 R CA 1.189 57.335 56.100 0.077 0.000 0.976 109 R CB -0.595 29.738 30.300 0.056 0.000 0.870 109 R HN 0.455 nan 8.270 nan 0.000 0.445 110 G N 1.163 109.939 108.800 -0.040 0.000 2.418 110 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 110 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 110 G C 0.863 175.671 174.900 -0.154 0.000 1.158 110 G CA 0.891 45.943 45.100 -0.081 0.000 0.771 110 G HN 0.204 nan 8.290 nan 0.000 0.545 111 D N -0.443 119.781 120.400 -0.293 0.000 2.289 111 D HA 0.068 4.708 4.640 0.000 0.000 0.207 111 D C 1.379 177.281 176.300 -0.664 0.000 0.966 111 D CA 0.563 54.217 54.000 -0.577 0.000 0.868 111 D CB 0.058 40.280 40.800 -0.963 0.000 0.943 111 D HN 0.414 nan 8.370 nan 0.000 0.514 112 F N -0.320 119.628 119.950 -0.004 0.000 2.834 112 F HA 0.324 4.851 4.527 -0.000 0.000 0.332 112 F C 1.426 177.228 175.800 0.003 0.000 1.056 112 F CA -0.430 57.571 58.000 0.002 0.000 1.178 112 F CB 0.275 39.282 39.000 0.010 0.000 1.037 112 F HN -0.237 nan 8.300 nan 0.000 0.580 113 G N -0.232 108.653 108.800 0.143 0.000 2.461 113 G HA2 0.503 4.463 3.960 0.000 0.000 0.329 113 G HA3 0.503 4.463 3.960 0.000 0.000 0.329 113 G C -0.124 174.797 174.900 0.034 0.000 1.170 113 G CA -0.169 44.983 45.100 0.087 0.000 0.935 113 G HN -0.064 nan 8.290 nan 0.000 0.492 114 V N -0.298 119.626 119.914 0.017 0.000 3.309 114 V HA 0.220 4.340 4.120 0.000 0.000 0.268 114 V C -0.554 175.526 176.094 -0.023 0.000 1.631 114 V CA 0.409 62.707 62.300 -0.003 0.000 1.018 114 V CB 0.985 32.809 31.823 0.002 0.000 0.841 114 V HN 0.674 nan 8.190 nan 0.000 0.418 115 D N -1.220 119.159 120.400 -0.035 0.000 2.481 115 D HA 0.386 5.026 4.640 0.000 0.000 0.244 115 D C 1.004 177.253 176.300 -0.084 0.000 1.057 115 D CA -0.084 53.878 54.000 -0.064 0.000 0.848 115 D CB 2.532 43.283 40.800 -0.081 0.000 1.388 115 D HN -0.116 nan 8.370 nan 0.000 0.475 116 V N 2.702 122.554 119.914 -0.104 0.000 2.392 116 V HA -0.044 4.076 4.120 0.000 0.000 0.249 116 V C 2.214 178.204 176.094 -0.172 0.000 1.059 116 V CA 2.095 64.315 62.300 -0.134 0.000 1.051 116 V CB -0.743 30.974 31.823 -0.177 0.000 0.658 116 V HN 0.724 nan 8.190 nan 0.000 0.455 117 G N -0.209 108.470 108.800 -0.201 0.000 2.650 117 G HA2 -0.071 3.889 3.960 0.000 0.000 0.214 117 G HA3 -0.071 3.889 3.960 0.000 0.000 0.214 117 G C 0.999 175.662 174.900 -0.395 0.000 1.136 117 G CA -0.052 44.881 45.100 -0.278 0.000 0.789 117 G HN 0.371 nan 8.290 nan 0.000 0.536 118 R N 1.092 121.435 120.500 -0.262 0.000 2.748 118 R HA 0.149 4.489 4.340 0.000 0.000 0.283 118 R C -0.229 176.044 176.300 -0.045 0.000 1.507 118 R CA -0.429 55.541 56.100 -0.216 0.000 1.666 118 R CB 0.145 30.342 30.300 -0.171 0.000 1.237 118 R HN 0.387 nan 8.270 nan 0.000 0.633 119 N N 0.933 119.637 118.700 0.007 0.000 2.320 119 N HA 0.072 4.812 4.740 0.000 0.000 0.237 119 N C 0.840 176.420 175.510 0.116 0.000 1.129 119 N CA -0.431 52.652 53.050 0.056 0.000 0.854 119 N CB -0.113 38.394 38.487 0.033 0.000 1.083 119 N HN 0.430 nan 8.380 nan 0.000 0.504 120 I N -1.695 118.962 120.570 0.145 0.000 4.046 120 I HA -0.373 3.797 4.170 0.000 0.000 0.120 120 I C 0.268 176.470 176.117 0.142 0.000 0.455 120 I CA 1.756 63.142 61.300 0.143 0.000 1.209 120 I CB -0.833 37.241 38.000 0.123 0.000 1.068 120 I HN 0.442 nan 8.210 nan 0.000 0.196 121 I N -1.359 119.302 120.570 0.152 0.000 2.918 121 I HA 0.498 4.668 4.170 0.000 0.000 0.301 121 I C -0.830 175.394 176.117 0.179 0.000 1.312 121 I CA -0.732 60.647 61.300 0.133 0.000 1.007 121 I CB 1.980 40.039 38.000 0.098 0.000 1.281 121 I HN 0.171 nan 8.210 nan 0.000 0.440 122 H N 4.535 123.662 119.070 0.096 0.000 2.524 122 H HA 0.837 5.393 4.556 0.000 0.000 0.353 122 H C -0.937 174.440 175.328 0.082 0.000 1.136 122 H CA -0.323 55.828 56.048 0.172 0.000 1.193 122 H CB 2.125 32.054 29.762 0.280 0.000 1.558 122 H HN 0.728 nan 8.280 nan 0.000 0.515 123 G N 2.511 110.815 108.800 -0.826 0.000 2.732 123 G HA2 0.377 4.337 3.960 0.000 0.000 0.295 123 G HA3 0.377 4.337 3.960 0.000 0.000 0.295 123 G C -0.999 173.596 174.900 -0.510 0.000 1.456 123 G CA -0.772 44.008 45.100 -0.535 0.000 1.050 123 G HN 0.718 nan 8.290 nan 0.000 0.525 124 S N 0.598 116.185 115.700 -0.189 0.000 2.561 124 S HA 0.040 4.510 4.470 0.000 0.000 0.294 124 S C 1.136 175.753 174.600 0.029 0.000 1.294 124 S CA 0.733 58.974 58.200 0.069 0.000 1.055 124 S CB 0.913 64.205 63.200 0.153 0.000 0.819 124 S HN 0.832 nan 8.310 nan 0.000 0.503 125 D N -0.415 120.036 120.400 0.084 0.000 2.360 125 D HA 0.104 4.744 4.640 0.000 0.000 0.210 125 D C 0.407 176.738 176.300 0.051 0.000 1.047 125 D CA 0.051 54.091 54.000 0.067 0.000 0.854 125 D CB 0.034 40.893 40.800 0.097 0.000 0.936 125 D HN 0.405 nan 8.370 nan 0.000 0.514 126 S N -2.022 113.708 115.700 0.050 0.000 2.587 126 S HA 0.313 4.783 4.470 0.000 0.000 0.269 126 S C 0.550 175.171 174.600 0.034 0.000 1.154 126 S CA -0.538 57.684 58.200 0.036 0.000 0.824 126 S CB 1.336 64.558 63.200 0.036 0.000 1.118 126 S HN -0.192 nan 8.310 nan 0.000 0.462 127 V N 1.376 121.304 119.914 0.023 0.000 2.332 127 V HA -0.152 3.968 4.120 0.000 0.000 0.248 127 V C 2.461 178.571 176.094 0.025 0.000 1.055 127 V CA 2.538 64.850 62.300 0.020 0.000 1.038 127 V CB -1.188 30.643 31.823 0.012 0.000 0.651 127 V HN 0.916 nan 8.190 nan 0.000 0.450 128 E N 0.040 120.255 120.200 0.024 0.000 2.110 128 E HA -0.149 4.201 4.350 0.000 0.000 0.193 128 E C 2.433 179.051 176.600 0.029 0.000 0.988 128 E CA 1.496 57.909 56.400 0.022 0.000 0.804 128 E CB -0.492 29.218 29.700 0.017 0.000 0.745 128 E HN 0.466 nan 8.360 nan 0.000 0.458 129 S N -0.126 115.598 115.700 0.040 0.000 2.368 129 S HA -0.073 4.397 4.470 0.000 0.000 0.224 129 S C 1.972 176.617 174.600 0.075 0.000 1.029 129 S CA 0.840 59.072 58.200 0.055 0.000 0.988 129 S CB -0.252 62.993 63.200 0.074 0.000 0.838 129 S HN 0.414 nan 8.310 nan 0.000 0.462 130 A N 2.677 125.545 122.820 0.080 0.000 1.858 130 A HA -0.149 4.171 4.320 0.000 0.000 0.216 130 A C 1.873 179.503 177.584 0.077 0.000 1.190 130 A CA 1.615 53.713 52.037 0.101 0.000 0.617 130 A CB -0.813 18.230 19.000 0.072 0.000 0.827 130 A HN 0.455 nan 8.150 nan 0.000 0.443 131 N N -0.620 118.109 118.700 0.049 0.000 2.272 131 N HA -0.166 4.574 4.740 0.000 0.000 0.185 131 N C 1.779 177.311 175.510 0.036 0.000 1.014 131 N CA 1.471 54.543 53.050 0.037 0.000 0.870 131 N CB -0.398 38.103 38.487 0.024 0.000 0.975 131 N HN 0.694 nan 8.380 nan 0.000 0.433 132 R N 1.093 121.614 120.500 0.035 0.000 2.080 132 R HA 0.059 4.399 4.340 0.000 0.000 0.222 132 R C 1.572 177.890 176.300 0.030 0.000 1.107 132 R CA 0.805 56.920 56.100 0.025 0.000 0.980 132 R CB 0.157 30.466 30.300 0.015 0.000 0.879 132 R HN 0.189 nan 8.270 nan 0.000 0.439 133 E N 0.354 120.571 120.200 0.030 0.000 2.107 133 E HA -0.127 4.223 4.350 0.000 0.000 0.191 133 E C 1.976 178.526 176.600 -0.083 0.000 0.982 133 E CA 1.144 57.529 56.400 -0.025 0.000 0.809 133 E CB 0.015 29.674 29.700 -0.068 0.000 0.756 133 E HN 0.363 nan 8.360 nan 0.000 0.459 134 I N 1.257 121.840 120.570 0.021 0.000 2.179 134 I HA -0.263 3.907 4.170 0.000 0.000 0.242 134 I C 2.490 178.720 176.117 0.189 0.000 1.088 134 I CA 1.095 62.482 61.300 0.145 0.000 1.357 134 I CB -0.234 37.830 38.000 0.106 0.000 1.051 134 I HN 0.070 nan 8.210 nan 0.000 0.409 135 A N 0.255 123.139 122.820 0.107 0.000 2.070 135 A HA -0.145 4.175 4.320 0.000 0.000 0.220 135 A C 2.251 179.876 177.584 0.068 0.000 1.159 135 A CA 1.136 53.225 52.037 0.087 0.000 0.656 135 A CB -0.497 18.530 19.000 0.046 0.000 0.800 135 A HN 0.373 nan 8.150 nan 0.000 0.453 136 L N -2.194 119.065 121.223 0.059 0.000 2.095 136 L HA -0.008 4.332 4.340 0.000 0.000 0.204 136 L C 1.857 178.661 176.870 -0.110 0.000 1.080 136 L CA 1.663 56.483 54.840 -0.033 0.000 0.759 136 L CB -1.000 41.045 42.059 -0.022 0.000 0.914 136 L HN 0.661 nan 8.230 nan 0.000 0.439 137 W N -1.577 119.635 121.300 -0.146 0.000 2.812 137 W HA 0.085 4.745 4.660 0.000 0.000 0.263 137 W C 0.300 176.668 176.519 -0.250 0.000 1.284 137 W CA -0.315 56.917 57.345 -0.188 0.000 1.430 137 W CB -0.033 29.311 29.460 -0.194 0.000 1.088 137 W HN -0.140 nan 8.180 nan 0.000 0.623 138 F N 1.651 121.704 119.950 0.171 0.000 2.507 138 F HA 0.343 4.870 4.527 -0.000 0.000 0.325 138 F C 0.607 176.438 175.800 0.052 0.000 1.116 138 F CA -1.504 56.565 58.000 0.115 0.000 0.930 138 F CB 0.994 40.069 39.000 0.125 0.000 1.146 138 F HN -0.532 nan 8.300 nan 0.000 0.447 139 K N 3.734 124.246 120.400 0.186 0.000 2.258 139 K HA 0.171 4.491 4.320 0.000 0.000 0.264 139 K C -1.889 174.795 176.600 0.140 0.000 1.007 139 K CA -1.344 55.009 56.287 0.111 0.000 0.941 139 K CB 0.655 33.193 32.500 0.063 0.000 0.966 139 K HN 0.255 nan 8.250 nan 0.000 0.480 140 P HA -0.226 nan 4.420 nan 0.000 0.217 140 P C 1.002 178.339 177.300 0.063 0.000 1.148 140 P CA 1.361 64.502 63.100 0.068 0.000 0.828 140 P CB 0.188 31.913 31.700 0.041 0.000 0.783 141 E N 0.153 120.391 120.200 0.063 0.000 2.511 141 E HA -0.141 4.209 4.350 0.000 0.000 0.196 141 E C 0.930 177.573 176.600 0.071 0.000 1.066 141 E CA 0.876 57.308 56.400 0.053 0.000 0.871 141 E CB -0.532 29.192 29.700 0.040 0.000 0.863 141 E HN 0.381 nan 8.360 nan 0.000 0.520 142 E N 0.561 120.835 120.200 0.124 0.000 2.479 142 E HA 0.224 4.574 4.350 0.000 0.000 0.193 142 E C 0.003 176.667 176.600 0.106 0.000 1.049 142 E CA -0.093 56.415 56.400 0.181 0.000 0.870 142 E CB 0.422 30.347 29.700 0.375 0.000 0.944 142 E HN 0.226 nan 8.360 nan 0.000 0.492 143 L N 1.671 122.909 121.223 0.025 0.000 2.322 143 L HA 0.385 4.725 4.340 0.000 0.000 0.281 143 L C -0.115 176.727 176.870 -0.048 0.000 1.014 143 L CA -0.787 54.010 54.840 -0.073 0.000 0.815 143 L CB 1.661 43.660 42.059 -0.100 0.000 1.247 143 L HN -0.063 nan 8.230 nan 0.000 0.421 144 L N 1.738 122.921 121.223 -0.067 0.000 2.467 144 L HA 0.141 4.481 4.340 0.000 0.000 0.270 144 L C 1.357 178.206 176.870 -0.035 0.000 1.205 144 L CA 0.118 54.934 54.840 -0.041 0.000 0.828 144 L CB 1.087 43.119 42.059 -0.045 0.000 1.101 144 L HN 0.831 nan 8.230 nan 0.000 0.479 145 T N -2.331 112.211 114.554 -0.020 0.000 3.071 145 T HA 0.073 4.423 4.350 0.000 0.000 0.239 145 T C 0.643 175.336 174.700 -0.011 0.000 0.997 145 T CA -0.182 61.909 62.100 -0.015 0.000 1.134 145 T CB 0.049 68.912 68.868 -0.008 0.000 0.928 145 T HN 0.467 nan 8.240 nan 0.000 0.453 146 E N 1.865 122.061 120.200 -0.006 0.000 2.001 146 E HA 0.469 4.819 4.350 0.000 0.000 0.279 146 E C -1.212 175.390 176.600 0.003 0.000 1.045 146 E CA -0.370 56.030 56.400 -0.001 0.000 0.833 146 E CB 1.316 31.018 29.700 0.002 0.000 1.077 146 E HN 0.195 nan 8.360 nan 0.000 0.397 147 V N 4.018 123.936 119.914 0.006 0.000 2.509 147 V HA 0.173 4.293 4.120 0.000 0.000 0.284 147 V C -0.267 175.849 176.094 0.036 0.000 1.047 147 V CA -0.543 61.768 62.300 0.019 0.000 0.952 147 V CB 1.280 33.117 31.823 0.023 0.000 0.988 147 V HN 0.541 nan 8.190 nan 0.000 0.469 148 K N 5.901 126.330 120.400 0.047 0.000 2.527 148 K HA 0.489 4.809 4.320 0.000 0.000 0.240 148 K C -2.563 174.086 176.600 0.082 0.000 0.989 148 K CA -1.108 55.214 56.287 0.057 0.000 0.985 148 K CB 0.936 33.460 32.500 0.040 0.000 1.221 148 K HN 0.477 nan 8.250 nan 0.000 0.458 149 P HA 0.185 nan 4.420 nan 0.000 0.290 149 P C -0.709 176.650 177.300 0.098 0.000 1.275 149 P CA -0.688 62.498 63.100 0.143 0.000 0.841 149 P CB 0.903 32.768 31.700 0.275 0.000 1.042 150 N N 3.404 122.133 118.700 0.048 0.000 2.219 150 N HA -0.081 4.659 4.740 0.000 0.000 0.263 150 N C -1.188 174.335 175.510 0.022 0.000 1.269 150 N CA -0.574 52.486 53.050 0.016 0.000 0.831 150 N CB 0.361 38.835 38.487 -0.022 0.000 1.059 150 N HN 0.284 nan 8.380 nan 0.000 0.475 151 P HA -0.042 nan 4.420 nan 0.000 0.244 151 P C -0.101 177.209 177.300 0.016 0.000 1.211 151 P CA 0.767 63.891 63.100 0.041 0.000 0.760 151 P CB 0.266 31.987 31.700 0.034 0.000 0.961 152 N N -0.705 117.981 118.700 -0.023 0.000 2.205 152 N HA 0.158 4.898 4.740 0.000 0.000 0.201 152 N C 1.506 176.950 175.510 -0.110 0.000 1.128 152 N CA -0.001 53.020 53.050 -0.047 0.000 0.867 152 N CB 0.370 38.828 38.487 -0.048 0.000 0.996 152 N HN 0.244 nan 8.380 nan 0.000 0.503 153 L N -0.338 120.774 121.223 -0.185 0.000 2.209 153 L HA 0.074 4.414 4.340 0.000 0.000 0.207 153 L C -0.110 176.386 176.870 -0.624 0.000 1.094 153 L CA 0.900 55.473 54.840 -0.445 0.000 0.790 153 L CB 0.002 41.683 42.059 -0.631 0.000 0.932 153 L HN 0.023 nan 8.230 nan 0.000 0.447 154 Y N -1.025 119.276 120.300 0.002 0.000 2.562 154 Y HA 0.394 4.944 4.550 0.000 0.000 0.343 154 Y C 0.261 176.165 175.900 0.007 0.000 1.025 154 Y CA -1.431 56.675 58.100 0.009 0.000 1.082 154 Y CB 1.166 39.638 38.460 0.020 0.000 1.264 154 Y HN -0.158 nan 8.280 nan 0.000 0.478 155 E N 0.000 120.311 120.200 0.186 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 56.460 56.400 0.101 0.000 0.976 155 E CB 0.000 29.746 29.700 0.077 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440