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 2dd5_1_E DATA FIRST_RESID 4 DATA SEQUENCE SIREEVHRHL GTVALMQPAL HQQTHAPAPT EITHTLFRAY TRVPHDVGGE DATA SEQUENCE ADVPIEYHEK EEEIWELNTF ATCECLAWRG VWTAEERRRK QNCDVGQTVY DATA SEQUENCE LGMPYYGRWL LTAARILVDK QFVTLTELHN KIVEMRERVA SGQGLGEYLP DATA SEQUENCE P 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.005 0.000 1.055 4 S CA 0.000 58.206 58.200 0.010 0.000 1.107 4 S CB 0.000 63.212 63.200 0.021 0.000 0.593 5 I N 4.034 124.601 120.570 -0.005 0.000 2.142 5 I HA -0.071 4.099 4.170 0.000 0.000 0.240 5 I C 2.577 178.674 176.117 -0.033 0.000 1.078 5 I CA 1.300 62.586 61.300 -0.022 0.000 1.343 5 I CB -1.140 36.843 38.000 -0.029 0.000 1.046 5 I HN 0.656 nan 8.210 nan 0.000 0.405 6 R N 1.130 121.620 120.500 -0.016 0.000 2.105 6 R HA -0.159 4.181 4.340 0.000 0.000 0.239 6 R C 2.051 178.374 176.300 0.037 0.000 1.135 6 R CA 1.074 57.161 56.100 -0.022 0.000 0.967 6 R CB -0.719 29.622 30.300 0.069 0.000 0.861 6 R HN 0.559 nan 8.270 nan 0.000 0.442 7 E N 0.361 120.608 120.200 0.078 0.000 2.077 7 E HA -0.194 4.156 4.350 0.000 0.000 0.193 7 E C 1.909 178.550 176.600 0.069 0.000 0.989 7 E CA 0.900 57.363 56.400 0.105 0.000 0.800 7 E CB -0.082 29.657 29.700 0.065 0.000 0.746 7 E HN 0.455 nan 8.360 nan 0.000 0.452 8 E N 0.682 120.896 120.200 0.024 0.000 2.106 8 E HA -0.150 4.200 4.350 0.000 0.000 0.192 8 E C 2.107 178.712 176.600 0.008 0.000 0.984 8 E CA 0.666 57.077 56.400 0.018 0.000 0.806 8 E CB 0.242 29.939 29.700 -0.005 0.000 0.750 8 E HN 0.022 nan 8.360 nan 0.000 0.458 9 V N 1.120 120.991 119.914 -0.073 0.000 2.261 9 V HA -0.266 3.854 4.120 0.000 0.000 0.246 9 V C 2.204 178.230 176.094 -0.114 0.000 1.047 9 V CA 2.025 64.237 62.300 -0.147 0.000 1.015 9 V CB -0.631 31.003 31.823 -0.314 0.000 0.642 9 V HN 0.437 nan 8.190 nan 0.000 0.446 10 H N -0.257 118.841 119.070 0.048 0.000 2.423 10 H HA -0.094 4.462 4.556 0.000 0.000 0.297 10 H C 2.439 177.791 175.328 0.040 0.000 1.075 10 H CA 1.749 57.820 56.048 0.038 0.000 1.342 10 H CB -0.149 29.624 29.762 0.019 0.000 1.395 10 H HN 0.349 nan 8.280 nan 0.000 0.530 11 R N 0.167 120.751 120.500 0.141 0.000 2.092 11 R HA -0.152 4.188 4.340 0.000 0.000 0.231 11 R C 2.215 178.565 176.300 0.082 0.000 1.119 11 R CA 1.378 57.534 56.100 0.093 0.000 0.970 11 R CB -0.159 30.186 30.300 0.075 0.000 0.864 11 R HN 0.330 nan 8.270 nan 0.000 0.440 12 H N 0.459 119.532 119.070 0.005 0.000 2.321 12 H HA -0.061 4.495 4.556 0.000 0.000 0.300 12 H C 1.942 177.271 175.328 0.001 0.000 1.087 12 H CA 2.133 58.178 56.048 -0.006 0.000 1.319 12 H CB -0.222 29.525 29.762 -0.024 0.000 1.379 12 H HN 0.152 nan 8.280 nan 0.000 0.501 13 L N -0.616 120.629 121.223 0.037 0.000 2.079 13 L HA -0.120 4.220 4.340 0.000 0.000 0.210 13 L C 2.744 179.588 176.870 -0.044 0.000 1.081 13 L CA 1.222 56.057 54.840 -0.008 0.000 0.752 13 L CB -0.636 41.467 42.059 0.073 0.000 0.896 13 L HN 0.513 nan 8.230 nan 0.000 0.433 14 G N -1.290 107.501 108.800 -0.014 0.000 2.408 14 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 14 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 14 G C 1.581 176.450 174.900 -0.051 0.000 1.156 14 G CA 0.911 45.999 45.100 -0.019 0.000 0.793 14 G HN 0.244 nan 8.290 nan 0.000 0.535 15 T N 1.455 115.961 114.554 -0.080 0.000 2.737 15 T HA -0.142 4.208 4.350 0.000 0.000 0.265 15 T C 2.695 177.319 174.700 -0.128 0.000 1.038 15 T CA 1.744 63.789 62.100 -0.092 0.000 1.144 15 T CB -0.459 68.356 68.868 -0.088 0.000 0.866 15 T HN 0.301 nan 8.240 nan 0.000 0.434 16 V N 0.940 120.721 119.914 -0.220 0.000 2.688 16 V HA -0.037 4.083 4.120 0.000 0.000 0.256 16 V C 2.575 178.608 176.094 -0.102 0.000 1.084 16 V CA 1.332 63.517 62.300 -0.191 0.000 1.103 16 V CB -1.623 30.041 31.823 -0.264 0.000 0.688 16 V HN 0.430 nan 8.190 nan 0.000 0.480 17 A N 0.833 123.604 122.820 -0.081 0.000 1.972 17 A HA 0.005 4.325 4.320 0.000 0.000 0.219 17 A C 2.185 179.746 177.584 -0.039 0.000 1.169 17 A CA 1.940 53.949 52.037 -0.048 0.000 0.635 17 A CB -0.598 18.381 19.000 -0.035 0.000 0.810 17 A HN 0.600 nan 8.150 nan 0.000 0.446 18 L N -1.214 119.982 121.223 -0.044 0.000 2.201 18 L HA -0.096 4.244 4.340 0.000 0.000 0.212 18 L C 2.123 178.970 176.870 -0.038 0.000 1.105 18 L CA 0.997 55.815 54.840 -0.036 0.000 0.775 18 L CB -0.396 41.642 42.059 -0.035 0.000 0.913 18 L HN 0.425 nan 8.230 nan 0.000 0.440 19 M N -0.819 118.756 119.600 -0.043 0.000 2.431 19 M HA 0.066 4.546 4.480 0.000 0.000 0.237 19 M C 0.436 176.719 176.300 -0.028 0.000 1.130 19 M CA -0.195 55.083 55.300 -0.036 0.000 1.002 19 M CB -0.010 32.567 32.600 -0.038 0.000 1.524 19 M HN 0.015 nan 8.290 nan 0.000 0.482 20 Q N 3.202 122.987 119.800 -0.026 0.000 2.239 20 Q HA 0.130 4.470 4.340 0.000 0.000 0.286 20 Q C -2.272 173.723 176.000 -0.008 0.000 1.102 20 Q CA -0.810 54.984 55.803 -0.015 0.000 0.936 20 Q CB 0.143 28.874 28.738 -0.011 0.000 1.127 20 Q HN 0.074 nan 8.270 nan 0.000 0.380 21 P HA 0.327 nan 4.420 nan 0.000 0.267 21 P C -1.513 175.796 177.300 0.014 0.000 1.200 21 P CA 0.097 63.200 63.100 0.004 0.000 0.772 21 P CB 0.999 32.702 31.700 0.006 0.000 0.855 22 A N 1.796 124.632 122.820 0.025 0.000 2.601 22 A HA 0.554 4.874 4.320 0.000 0.000 0.291 22 A C -1.655 175.967 177.584 0.063 0.000 1.075 22 A CA -0.672 51.392 52.037 0.045 0.000 0.671 22 A CB 0.797 19.834 19.000 0.062 0.000 1.277 22 A HN 0.410 nan 8.150 nan 0.000 0.417 23 L N 2.178 123.440 121.223 0.065 0.000 2.272 23 L HA 0.335 4.675 4.340 0.000 0.000 0.284 23 L C -0.370 176.556 176.870 0.094 0.000 1.045 23 L CA -0.375 54.505 54.840 0.066 0.000 0.842 23 L CB 0.572 42.654 42.059 0.038 0.000 1.224 23 L HN 0.826 nan 8.230 nan 0.000 0.430 24 H N 3.761 122.838 119.070 0.012 0.000 2.690 24 H HA 0.177 4.733 4.556 0.000 0.000 0.289 24 H C -0.413 174.925 175.328 0.016 0.000 1.089 24 H CA -0.058 55.997 56.048 0.012 0.000 1.299 24 H CB 0.801 30.571 29.762 0.013 0.000 1.405 24 H HN 0.487 nan 8.280 nan 0.000 0.463 25 Q N 5.217 124.875 119.800 -0.236 0.000 2.431 25 Q HA 0.185 4.525 4.340 0.000 0.000 0.249 25 Q C -0.663 175.182 176.000 -0.259 0.000 1.025 25 Q CA -0.838 54.870 55.803 -0.158 0.000 0.835 25 Q CB 0.650 29.342 28.738 -0.077 0.000 1.207 25 Q HN 0.744 nan 8.270 nan 0.000 0.490 26 Q N 1.765 121.446 119.800 -0.198 0.000 2.361 26 Q HA 0.090 4.430 4.340 0.000 0.000 0.276 26 Q C -0.149 175.697 176.000 -0.256 0.000 1.022 26 Q CA 0.451 56.116 55.803 -0.230 0.000 0.898 26 Q CB 0.706 29.401 28.738 -0.073 0.000 1.246 26 Q HN 0.573 nan 8.270 nan 0.000 0.410 27 T N -0.599 113.744 114.554 -0.351 0.000 2.771 27 T HA 0.318 4.668 4.350 0.000 0.000 0.281 27 T C -0.317 174.114 174.700 -0.449 0.000 0.982 27 T CA -0.814 61.131 62.100 -0.259 0.000 0.978 27 T CB 0.773 69.572 68.868 -0.115 0.000 0.930 27 T HN 0.498 nan 8.240 nan 0.000 0.447 28 H N 2.443 121.503 119.070 -0.016 0.000 2.348 28 H HA 0.509 5.065 4.556 0.000 0.000 0.232 28 H C 0.777 176.089 175.328 -0.028 0.000 1.419 28 H CA -0.101 55.936 56.048 -0.018 0.000 1.416 28 H CB 0.359 30.117 29.762 -0.007 0.000 1.510 28 H HN 1.170 nan 8.280 nan 0.000 0.507 29 A N 2.235 125.065 122.820 0.016 0.000 2.416 29 A HA -0.161 4.159 4.320 0.000 0.000 0.293 29 A C -2.084 175.499 177.584 -0.002 0.000 1.452 29 A CA -0.488 51.541 52.037 -0.013 0.000 0.738 29 A CB -1.892 17.113 19.000 0.008 0.000 1.123 29 A HN 0.363 nan 8.150 nan 0.000 0.389 30 P HA 0.477 nan 4.420 nan 0.000 0.270 30 P C 0.570 177.872 177.300 0.003 0.000 1.223 30 P CA 0.362 63.464 63.100 0.004 0.000 0.785 30 P CB 0.524 32.226 31.700 0.003 0.000 0.923 31 A N 3.215 126.044 122.820 0.015 0.000 2.366 31 A HA 0.305 4.625 4.320 0.000 0.000 0.249 31 A C -1.333 176.266 177.584 0.025 0.000 1.084 31 A CA -0.942 51.105 52.037 0.017 0.000 0.794 31 A CB -0.856 18.155 19.000 0.019 0.000 1.034 31 A HN 0.419 nan 8.150 nan 0.000 0.491 32 P HA -0.164 nan 4.420 nan 0.000 0.217 32 P C 1.370 178.699 177.300 0.048 0.000 1.148 32 P CA 2.153 65.280 63.100 0.045 0.000 0.828 32 P CB -0.093 31.630 31.700 0.038 0.000 0.783 33 T N -3.856 110.720 114.554 0.036 0.000 3.113 33 T HA -0.023 4.327 4.350 0.000 0.000 0.263 33 T C 1.254 175.980 174.700 0.042 0.000 1.143 33 T CA 0.770 62.891 62.100 0.035 0.000 1.090 33 T CB -0.419 68.464 68.868 0.025 0.000 0.922 33 T HN 0.075 nan 8.240 nan 0.000 0.521 34 E N 0.479 120.707 120.200 0.048 0.000 2.474 34 E HA 0.226 4.576 4.350 0.000 0.000 0.195 34 E C 0.105 176.751 176.600 0.078 0.000 1.039 34 E CA -0.057 56.375 56.400 0.054 0.000 0.881 34 E CB 0.363 30.090 29.700 0.045 0.000 0.970 34 E HN 0.485 nan 8.360 nan 0.000 0.486 35 I N 2.959 123.586 120.570 0.095 0.000 2.307 35 I HA 0.084 4.254 4.170 0.000 0.000 0.289 35 I C 0.903 177.106 176.117 0.144 0.000 1.021 35 I CA -0.260 61.127 61.300 0.145 0.000 1.224 35 I CB 0.470 38.581 38.000 0.185 0.000 1.376 35 I HN -0.154 nan 8.210 nan 0.000 0.470 36 T N 1.498 116.134 114.554 0.136 0.000 2.816 36 T HA 0.144 4.494 4.350 0.000 0.000 0.282 36 T C 1.292 176.092 174.700 0.168 0.000 0.993 36 T CA -0.118 62.057 62.100 0.125 0.000 0.994 36 T CB 1.159 70.083 68.868 0.093 0.000 1.025 36 T HN 0.628 nan 8.240 nan 0.000 0.529 37 H N 0.462 119.577 119.070 0.075 0.000 2.353 37 H HA -0.045 4.511 4.556 0.000 0.000 0.300 37 H C 1.990 177.397 175.328 0.132 0.000 1.090 37 H CA 2.585 58.683 56.048 0.082 0.000 1.327 37 H CB -0.852 28.923 29.762 0.022 0.000 1.383 37 H HN 0.697 nan 8.280 nan 0.000 0.508 38 T N 0.858 115.387 114.554 -0.042 0.000 2.684 38 T HA -0.124 4.226 4.350 0.000 0.000 0.267 38 T C 2.253 176.903 174.700 -0.085 0.000 1.036 38 T CA 1.521 63.561 62.100 -0.099 0.000 1.148 38 T CB -0.320 68.539 68.868 -0.014 0.000 0.863 38 T HN 0.250 nan 8.240 nan 0.000 0.436 39 L N -0.350 120.871 121.223 -0.003 0.000 2.093 39 L HA 0.011 4.351 4.340 0.000 0.000 0.208 39 L C 2.242 179.167 176.870 0.091 0.000 1.085 39 L CA 1.133 55.972 54.840 -0.001 0.000 0.755 39 L CB -0.504 41.624 42.059 0.115 0.000 0.904 39 L HN 0.210 nan 8.230 nan 0.000 0.435 40 F N 0.910 120.870 119.950 0.017 0.000 2.095 40 F HA -0.277 4.250 4.527 0.000 0.000 0.298 40 F C 2.857 178.641 175.800 -0.028 0.000 1.104 40 F CA 1.747 59.772 58.000 0.043 0.000 1.232 40 F CB -0.139 38.873 39.000 0.021 0.000 0.987 40 F HN -0.120 nan 8.300 nan 0.000 0.475 41 R N 0.244 120.779 120.500 0.058 0.000 2.096 41 R HA -0.128 4.212 4.340 0.000 0.000 0.235 41 R C 2.283 178.523 176.300 -0.101 0.000 1.127 41 R CA 1.240 57.319 56.100 -0.035 0.000 0.968 41 R CB -0.547 29.660 30.300 -0.155 0.000 0.861 41 R HN 0.382 nan 8.270 nan 0.000 0.440 42 A N -0.084 122.650 122.820 -0.144 0.000 1.873 42 A HA -0.153 4.167 4.320 0.000 0.000 0.215 42 A C 1.824 179.275 177.584 -0.222 0.000 1.186 42 A CA 1.086 53.000 52.037 -0.205 0.000 0.616 42 A CB -0.740 18.082 19.000 -0.297 0.000 0.823 42 A HN 0.444 nan 8.150 nan 0.000 0.442 43 Y N 1.078 121.279 120.300 -0.165 0.000 2.293 43 Y HA -0.112 4.438 4.550 0.000 0.000 0.291 43 Y C 2.717 178.476 175.900 -0.234 0.000 1.137 43 Y CA 1.641 59.627 58.100 -0.190 0.000 1.202 43 Y CB -0.597 37.733 38.460 -0.217 0.000 0.990 43 Y HN 0.460 nan 8.280 nan 0.000 0.537 44 T N -0.838 113.617 114.554 -0.166 0.000 3.188 44 T HA 0.127 4.477 4.350 0.000 0.000 0.250 44 T C 0.626 175.260 174.700 -0.111 0.000 1.077 44 T CA -0.628 61.352 62.100 -0.199 0.000 0.967 44 T CB -0.587 68.067 68.868 -0.357 0.000 1.006 44 T HN 0.249 nan 8.240 nan 0.000 0.552 45 R N 0.496 120.941 120.500 -0.091 0.000 2.801 45 R HA 0.422 4.762 4.340 0.000 0.000 0.273 45 R C -0.845 175.404 176.300 -0.084 0.000 1.080 45 R CA -0.699 55.359 56.100 -0.070 0.000 1.197 45 R CB 0.207 30.465 30.300 -0.070 0.000 1.109 45 R HN 0.047 nan 8.270 nan 0.000 0.535 46 V N 3.014 122.884 119.914 -0.073 0.000 2.348 46 V HA 0.142 4.262 4.120 0.000 0.000 0.270 46 V C -1.572 174.438 176.094 -0.141 0.000 1.037 46 V CA -1.821 60.398 62.300 -0.135 0.000 0.872 46 V CB 1.140 32.909 31.823 -0.090 0.000 1.002 46 V HN 0.773 nan 8.190 nan 0.000 0.464 47 P HA -0.240 nan 4.420 nan 0.000 0.218 47 P C 1.448 178.460 177.300 -0.481 0.000 1.154 47 P CA 1.986 64.841 63.100 -0.408 0.000 0.872 47 P CB -0.092 31.234 31.700 -0.623 0.000 0.790 48 H N -2.771 115.945 119.070 -0.590 0.000 2.545 48 H HA 0.020 4.576 4.556 0.000 0.000 0.282 48 H C 0.449 175.733 175.328 -0.074 0.000 1.020 48 H CA 0.000 55.860 56.048 -0.314 0.000 1.243 48 H CB -0.423 29.227 29.762 -0.187 0.000 1.377 48 H HN -0.005 nan 8.280 nan 0.000 0.581 49 D N 2.259 122.750 120.400 0.151 0.000 2.551 49 D HA -0.001 4.639 4.640 0.000 0.000 0.223 49 D C 1.256 177.570 176.300 0.023 0.000 1.144 49 D CA -0.182 53.824 54.000 0.010 0.000 1.025 49 D CB 0.726 41.552 40.800 0.044 0.000 1.085 49 D HN 0.412 nan 8.370 nan 0.000 0.506 50 V N 1.022 120.957 119.914 0.036 0.000 3.660 50 V HA 0.447 4.567 4.120 0.000 0.000 0.276 50 V C 1.176 177.287 176.094 0.028 0.000 1.317 50 V CA 0.076 62.408 62.300 0.054 0.000 1.097 50 V CB -0.260 31.627 31.823 0.107 0.000 0.863 50 V HN 0.334 nan 8.190 nan 0.000 0.438 51 G N 0.678 109.482 108.800 0.006 0.000 2.225 51 G HA2 0.407 4.367 3.960 0.000 0.000 0.245 51 G HA3 0.407 4.367 3.960 0.000 0.000 0.245 51 G C 1.201 176.103 174.900 0.003 0.000 1.249 51 G CA 0.616 45.716 45.100 0.000 0.000 0.919 51 G HN 1.652 nan 8.290 nan 0.000 0.486 52 G N 1.733 110.537 108.800 0.008 0.000 2.213 52 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 52 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 52 G C 0.318 175.224 174.900 0.010 0.000 0.991 52 G CA 0.289 45.393 45.100 0.007 0.000 0.629 52 G HN 0.784 nan 8.290 nan 0.000 0.517 53 E N 1.134 121.343 120.200 0.015 0.000 2.384 53 E HA 0.499 4.849 4.350 0.000 0.000 0.266 53 E C 0.885 177.496 176.600 0.017 0.000 1.012 53 E CA 0.125 56.534 56.400 0.016 0.000 0.901 53 E CB 0.925 30.639 29.700 0.024 0.000 0.967 53 E HN 0.694 nan 8.360 nan 0.000 0.435 54 A N 3.717 126.545 122.820 0.012 0.000 2.477 54 A HA 0.113 4.433 4.320 0.000 0.000 0.246 54 A C -0.074 177.519 177.584 0.014 0.000 1.078 54 A CA 0.178 52.222 52.037 0.012 0.000 0.770 54 A CB 0.403 19.408 19.000 0.007 0.000 1.011 54 A HN 0.614 nan 8.150 nan 0.000 0.494 55 D N -0.143 120.266 120.400 0.014 0.000 2.615 55 D HA 0.466 5.106 4.640 0.000 0.000 0.267 55 D C -0.506 175.796 176.300 0.002 0.000 1.236 55 D CA 0.009 54.016 54.000 0.013 0.000 0.839 55 D CB 2.145 42.959 40.800 0.024 0.000 1.380 55 D HN 0.665 nan 8.370 nan 0.000 0.433 56 V N -0.788 119.121 119.914 -0.008 0.000 3.134 56 V HA 0.799 4.919 4.120 0.000 0.000 0.313 56 V C -2.365 173.699 176.094 -0.051 0.000 1.069 56 V CA -1.299 60.987 62.300 -0.024 0.000 1.048 56 V CB 0.550 32.358 31.823 -0.025 0.000 1.119 56 V HN 0.433 nan 8.190 nan 0.000 0.461 57 P HA 0.616 nan 4.420 nan 0.000 0.280 57 P C -0.668 176.528 177.300 -0.174 0.000 1.244 57 P CA -0.189 62.840 63.100 -0.119 0.000 0.784 57 P CB 0.589 32.238 31.700 -0.085 0.000 0.913 58 I N -2.196 118.178 120.570 -0.327 0.000 2.769 58 I HA 0.500 4.670 4.170 0.000 0.000 0.298 58 I C -0.412 175.401 176.117 -0.506 0.000 1.128 58 I CA -1.304 59.791 61.300 -0.341 0.000 1.031 58 I CB 2.714 40.538 38.000 -0.294 0.000 1.235 58 I HN 0.177 nan 8.210 nan 0.000 0.423 59 E N 4.511 124.541 120.200 -0.282 0.000 2.104 59 E HA 0.169 4.519 4.350 0.000 0.000 0.278 59 E C -1.283 175.218 176.600 -0.165 0.000 1.127 59 E CA -0.454 55.821 56.400 -0.209 0.000 0.897 59 E CB 0.346 29.991 29.700 -0.092 0.000 1.043 59 E HN 0.509 nan 8.360 nan 0.000 0.410 60 Y N 3.513 123.777 120.300 -0.060 0.000 2.597 60 Y HA 0.100 4.650 4.550 0.000 0.000 0.336 60 Y C 0.565 176.412 175.900 -0.087 0.000 1.216 60 Y CA 0.277 58.294 58.100 -0.139 0.000 1.463 60 Y CB 0.288 38.669 38.460 -0.132 0.000 1.303 60 Y HN 0.581 nan 8.280 nan 0.000 0.576 61 H N -1.255 117.895 119.070 0.133 0.000 2.894 61 H HA 0.626 5.182 4.556 0.000 0.000 0.368 61 H C -1.049 174.286 175.328 0.013 0.000 1.181 61 H CA -1.224 54.852 56.048 0.047 0.000 1.146 61 H CB 1.107 30.880 29.762 0.019 0.000 1.839 61 H HN 0.411 nan 8.280 nan 0.000 0.557 62 E N 0.544 120.863 120.200 0.198 0.000 2.254 62 E HA 0.349 4.699 4.350 0.000 0.000 0.261 62 E C -0.743 175.959 176.600 0.171 0.000 1.051 62 E CA -0.861 55.599 56.400 0.101 0.000 0.902 62 E CB 2.030 31.749 29.700 0.032 0.000 1.168 62 E HN 0.596 nan 8.360 nan 0.000 0.423 63 K N 1.013 121.454 120.400 0.069 0.000 2.513 63 K HA 0.202 4.522 4.320 0.000 0.000 0.251 63 K C -0.925 175.665 176.600 -0.017 0.000 0.939 63 K CA -0.370 55.941 56.287 0.040 0.000 0.793 63 K CB 1.524 34.061 32.500 0.062 0.000 1.241 63 K HN 0.336 nan 8.250 nan 0.000 0.431 64 E N 1.959 122.143 120.200 -0.026 0.000 2.398 64 E HA -0.050 4.300 4.350 0.000 0.000 0.263 64 E C -0.539 176.019 176.600 -0.069 0.000 1.046 64 E CA 0.083 56.457 56.400 -0.043 0.000 0.908 64 E CB 0.954 30.633 29.700 -0.034 0.000 0.963 64 E HN 0.420 nan 8.360 nan 0.000 0.431 65 E N 2.706 122.849 120.200 -0.095 0.000 2.289 65 E HA -0.010 4.340 4.350 0.000 0.000 0.278 65 E C -0.478 176.016 176.600 -0.175 0.000 1.032 65 E CA -0.430 55.878 56.400 -0.154 0.000 0.854 65 E CB 0.673 30.273 29.700 -0.167 0.000 1.046 65 E HN 0.302 nan 8.360 nan 0.000 0.409 66 E N 4.073 124.099 120.200 -0.290 0.000 2.366 66 E HA 0.045 4.395 4.350 0.000 0.000 0.266 66 E C 1.227 177.675 176.600 -0.253 0.000 1.051 66 E CA -0.074 56.157 56.400 -0.281 0.000 0.884 66 E CB 1.088 30.450 29.700 -0.562 0.000 1.006 66 E HN 0.646 nan 8.360 nan 0.000 0.417 67 I N 1.487 122.044 120.570 -0.022 0.000 2.286 67 I HA -0.248 3.922 4.170 0.000 0.000 0.248 67 I C 2.366 178.582 176.117 0.166 0.000 1.115 67 I CA 1.086 62.428 61.300 0.071 0.000 1.392 67 I CB -0.302 37.797 38.000 0.166 0.000 1.065 67 I HN 0.680 nan 8.210 nan 0.000 0.418 68 W N 1.910 123.340 121.300 0.216 0.000 2.425 68 W HA -0.090 4.570 4.660 0.000 0.000 0.277 68 W C 1.620 178.129 176.519 -0.016 0.000 1.231 68 W CA 0.647 58.087 57.345 0.159 0.000 1.248 68 W CB -0.909 28.531 29.460 -0.033 0.000 1.117 68 W HN 0.198 nan 8.180 nan 0.000 0.568 69 E N 1.260 120.954 120.200 -0.843 0.000 2.072 69 E HA -0.171 4.179 4.350 0.000 0.000 0.191 69 E C 2.450 178.583 176.600 -0.779 0.000 0.985 69 E CA 1.222 56.919 56.400 -1.171 0.000 0.801 69 E CB -0.447 28.442 29.700 -1.350 0.000 0.750 69 E HN 0.220 nan 8.360 nan 0.000 0.452 70 L N 1.424 122.389 121.223 -0.431 0.000 2.046 70 L HA -0.193 4.147 4.340 0.000 0.000 0.208 70 L C 1.874 178.721 176.870 -0.039 0.000 1.077 70 L CA 1.205 55.922 54.840 -0.206 0.000 0.747 70 L CB -0.188 41.802 42.059 -0.115 0.000 0.896 70 L HN 0.155 nan 8.230 nan 0.000 0.432 71 N N -0.637 118.075 118.700 0.020 0.000 2.188 71 N HA -0.147 4.593 4.740 0.000 0.000 0.184 71 N C 1.684 177.277 175.510 0.139 0.000 1.018 71 N CA 1.838 54.953 53.050 0.110 0.000 0.858 71 N CB -0.395 38.206 38.487 0.191 0.000 0.989 71 N HN 0.336 nan 8.380 nan 0.000 0.426 72 T N 0.901 115.537 114.554 0.137 0.000 2.708 72 T HA -0.102 4.248 4.350 0.000 0.000 0.266 72 T C 1.641 176.489 174.700 0.246 0.000 1.037 72 T CA 0.697 62.931 62.100 0.223 0.000 1.146 72 T CB -0.418 68.629 68.868 0.298 0.000 0.865 72 T HN 0.185 nan 8.240 nan 0.000 0.435 73 F N 2.306 122.215 119.950 -0.068 0.000 2.095 73 F HA -0.041 4.486 4.527 0.000 0.000 0.298 73 F C 2.431 178.325 175.800 0.157 0.000 1.104 73 F CA 1.015 59.027 58.000 0.019 0.000 1.232 73 F CB -0.756 38.132 39.000 -0.186 0.000 0.987 73 F HN 0.140 nan 8.300 nan 0.000 0.475 74 A N -0.713 122.153 122.820 0.076 0.000 1.933 74 A HA -0.170 4.150 4.320 0.000 0.000 0.218 74 A C 2.214 179.830 177.584 0.052 0.000 1.175 74 A CA 2.241 54.291 52.037 0.021 0.000 0.628 74 A CB -1.430 17.629 19.000 0.098 0.000 0.814 74 A HN 0.445 nan 8.150 nan 0.000 0.444 75 T N -0.806 113.813 114.554 0.109 0.000 2.708 75 T HA -0.180 4.170 4.350 0.000 0.000 0.266 75 T C 1.929 176.729 174.700 0.166 0.000 1.037 75 T CA 1.643 63.816 62.100 0.121 0.000 1.146 75 T CB -0.622 68.328 68.868 0.136 0.000 0.865 75 T HN 0.590 nan 8.240 nan 0.000 0.435 76 C N 1.483 120.946 119.300 0.272 0.000 2.429 76 C HA -0.014 4.446 4.460 0.000 0.000 0.277 76 C C 2.828 178.047 174.990 0.382 0.000 1.262 76 C CA 0.370 59.672 59.018 0.475 0.000 1.733 76 C CB -0.861 27.274 27.740 0.659 0.000 2.010 76 C HN 0.521 nan 8.230 nan 0.000 0.483 77 E N -0.312 119.946 120.200 0.097 0.000 2.107 77 E HA -0.134 4.216 4.350 0.000 0.000 0.191 77 E C 2.168 178.897 176.600 0.215 0.000 0.982 77 E CA 0.984 57.412 56.400 0.047 0.000 0.809 77 E CB -0.449 29.108 29.700 -0.238 0.000 0.756 77 E HN 0.663 nan 8.360 nan 0.000 0.459 78 C N 0.542 119.972 119.300 0.217 0.000 2.435 78 C HA -0.003 4.457 4.460 0.000 0.000 0.279 78 C C 2.777 177.868 174.990 0.169 0.000 1.321 78 C CA 0.184 59.371 59.018 0.282 0.000 1.752 78 C CB -0.999 26.846 27.740 0.175 0.000 1.959 78 C HN 0.355 nan 8.230 nan 0.000 0.500 79 L N 0.721 122.023 121.223 0.132 0.000 2.093 79 L HA -0.113 4.227 4.340 0.000 0.000 0.208 79 L C 2.805 179.780 176.870 0.174 0.000 1.085 79 L CA 1.513 56.342 54.840 -0.018 0.000 0.755 79 L CB -0.594 41.291 42.059 -0.290 0.000 0.904 79 L HN 0.330 nan 8.230 nan 0.000 0.435 80 A N -0.756 122.342 122.820 0.463 0.000 1.929 80 A HA -0.230 4.090 4.320 0.000 0.000 0.216 80 A C 2.001 179.790 177.584 0.341 0.000 1.176 80 A CA 0.901 53.228 52.037 0.483 0.000 0.628 80 A CB -0.869 18.332 19.000 0.334 0.000 0.816 80 A HN 0.605 nan 8.150 nan 0.000 0.444 81 W N 1.349 122.705 121.300 0.095 0.000 2.335 81 W HA -0.115 4.545 4.660 0.000 0.000 0.311 81 W C 1.183 177.722 176.519 0.032 0.000 1.213 81 W CA 1.637 59.011 57.345 0.048 0.000 1.274 81 W CB -0.226 29.250 29.460 0.027 0.000 1.148 81 W HN 0.132 nan 8.180 nan 0.000 0.498 82 R N 0.426 120.946 120.500 0.034 0.000 2.423 82 R HA 0.205 4.545 4.340 0.000 0.000 0.248 82 R C 1.570 177.838 176.300 -0.053 0.000 1.019 82 R CA 0.490 56.499 56.100 -0.152 0.000 1.119 82 R CB -1.133 28.992 30.300 -0.291 0.000 1.176 82 R HN 0.334 nan 8.270 nan 0.000 0.526 83 G N -0.056 108.781 108.800 0.063 0.000 2.168 83 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 83 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 83 G C 0.960 175.910 174.900 0.083 0.000 0.977 83 G CA 0.499 45.650 45.100 0.084 0.000 0.659 83 G HN 0.269 nan 8.290 nan 0.000 0.533 84 V N -0.935 118.983 119.914 0.007 0.000 2.515 84 V HA 0.183 4.303 4.120 0.000 0.000 0.250 84 V C 1.211 177.408 176.094 0.171 0.000 1.058 84 V CA 2.535 64.800 62.300 -0.058 0.000 1.064 84 V CB -0.709 30.881 31.823 -0.388 0.000 0.675 84 V HN 1.111 nan 8.190 nan 0.000 0.461 85 W N -1.465 119.866 121.300 0.051 0.000 2.982 85 W HA 0.575 5.235 4.660 0.000 0.000 0.344 85 W C -0.625 175.917 176.519 0.038 0.000 1.215 85 W CA -1.042 56.332 57.345 0.050 0.000 1.182 85 W CB 0.030 29.516 29.460 0.043 0.000 1.437 85 W HN -0.077 nan 8.180 nan 0.000 0.570 86 T N -1.811 112.832 114.554 0.148 0.000 2.952 86 T HA 0.620 4.970 4.350 0.000 0.000 0.286 86 T C 0.996 175.511 174.700 -0.308 0.000 1.024 86 T CA 0.073 62.157 62.100 -0.026 0.000 1.029 86 T CB 1.705 70.571 68.868 -0.003 0.000 1.094 86 T HN 1.218 nan 8.240 nan 0.000 0.515 87 A N 0.397 123.060 122.820 -0.261 0.000 1.972 87 A HA -0.056 4.264 4.320 0.000 0.000 0.219 87 A C 2.253 179.631 177.584 -0.343 0.000 1.169 87 A CA 1.158 52.978 52.037 -0.361 0.000 0.635 87 A CB -0.866 18.026 19.000 -0.180 0.000 0.810 87 A HN 0.849 nan 8.150 nan 0.000 0.446 88 E N 0.171 120.246 120.200 -0.209 0.000 2.106 88 E HA -0.159 4.191 4.350 0.000 0.000 0.192 88 E C 1.915 178.403 176.600 -0.188 0.000 0.984 88 E CA 1.259 57.564 56.400 -0.158 0.000 0.806 88 E CB -0.291 29.360 29.700 -0.082 0.000 0.750 88 E HN 0.782 nan 8.360 nan 0.000 0.458 89 E N 0.218 120.300 120.200 -0.197 0.000 2.106 89 E HA -0.165 4.185 4.350 0.000 0.000 0.192 89 E C 2.216 178.648 176.600 -0.281 0.000 0.984 89 E CA 0.643 56.959 56.400 -0.140 0.000 0.806 89 E CB -0.077 29.627 29.700 0.006 0.000 0.750 89 E HN 0.085 nan 8.360 nan 0.000 0.458 90 R N 1.331 121.426 120.500 -0.675 0.000 2.070 90 R HA -0.130 4.210 4.340 0.000 0.000 0.233 90 R C 2.304 178.283 176.300 -0.536 0.000 1.137 90 R CA 1.407 56.916 56.100 -0.986 0.000 0.945 90 R CB -0.007 29.369 30.300 -1.541 0.000 0.845 90 R HN 0.027 nan 8.270 nan 0.000 0.430 91 R N 0.056 120.291 120.500 -0.441 0.000 2.096 91 R HA -0.168 4.172 4.340 0.000 0.000 0.240 91 R C 2.551 178.722 176.300 -0.214 0.000 1.139 91 R CA 1.580 57.505 56.100 -0.291 0.000 0.952 91 R CB -0.555 29.640 30.300 -0.176 0.000 0.854 91 R HN 0.232 nan 8.270 nan 0.000 0.436 92 R N 1.924 122.311 120.500 -0.187 0.000 2.091 92 R HA -0.144 4.196 4.340 0.000 0.000 0.238 92 R C 1.649 177.857 176.300 -0.153 0.000 1.136 92 R CA 1.776 57.774 56.100 -0.170 0.000 0.959 92 R CB -0.058 30.172 30.300 -0.117 0.000 0.856 92 R HN 0.226 nan 8.270 nan 0.000 0.437 93 K N 0.048 120.380 120.400 -0.114 0.000 2.062 93 K HA -0.120 4.200 4.320 0.000 0.000 0.205 93 K C 2.234 178.802 176.600 -0.054 0.000 1.051 93 K CA 1.298 57.557 56.287 -0.047 0.000 0.941 93 K CB -0.145 32.386 32.500 0.051 0.000 0.719 93 K HN 0.278 nan 8.250 nan 0.000 0.440 94 Q N 0.740 120.472 119.800 -0.113 0.000 2.096 94 Q HA -0.069 4.271 4.340 0.000 0.000 0.197 94 Q C 0.953 176.920 176.000 -0.055 0.000 0.964 94 Q CA 1.154 56.889 55.803 -0.113 0.000 0.838 94 Q CB 0.299 28.855 28.738 -0.302 0.000 0.906 94 Q HN 0.250 nan 8.270 nan 0.000 0.444 95 N N -1.214 117.428 118.700 -0.097 0.000 2.236 95 N HA 0.094 4.834 4.740 0.000 0.000 0.196 95 N C 0.594 175.911 175.510 -0.323 0.000 1.114 95 N CA 0.289 53.324 53.050 -0.025 0.000 0.859 95 N CB 0.799 39.325 38.487 0.065 0.000 0.982 95 N HN 0.244 nan 8.380 nan 0.000 0.493 96 C N -0.593 118.524 119.300 -0.306 0.000 2.794 96 C HA 0.189 4.649 4.460 0.000 0.000 0.443 96 C C 1.859 176.726 174.990 -0.204 0.000 1.484 96 C CA -0.189 58.604 59.018 -0.374 0.000 2.501 96 C CB -0.124 27.339 27.740 -0.461 0.000 2.715 96 C HN 0.169 nan 8.230 nan 0.000 0.570 97 D N 2.439 122.757 120.400 -0.138 0.000 2.221 97 D HA -0.126 4.514 4.640 0.000 0.000 0.204 97 D C 2.122 178.402 176.300 -0.033 0.000 0.982 97 D CA 1.606 55.562 54.000 -0.073 0.000 0.857 97 D CB -0.376 40.398 40.800 -0.044 0.000 0.934 97 D HN 0.500 nan 8.370 nan 0.000 0.475 98 V N -2.406 117.502 119.914 -0.010 0.000 2.720 98 V HA 0.115 4.235 4.120 0.000 0.000 0.256 98 V C 1.204 177.325 176.094 0.045 0.000 1.082 98 V CA 0.855 63.180 62.300 0.042 0.000 1.101 98 V CB -1.374 30.509 31.823 0.099 0.000 0.693 98 V HN 0.267 nan 8.190 nan 0.000 0.479 99 G N -0.349 108.458 108.800 0.011 0.000 2.705 99 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 99 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 99 G C -0.137 174.809 174.900 0.077 0.000 1.285 99 G CA 0.327 45.439 45.100 0.019 0.000 0.800 99 G HN 0.622 nan 8.290 nan 0.000 0.611 100 Q N -0.114 119.723 119.800 0.063 0.000 2.096 100 Q HA -0.122 4.218 4.340 0.000 0.000 0.208 100 Q C 2.746 178.837 176.000 0.152 0.000 0.993 100 Q CA 3.578 59.450 55.803 0.114 0.000 0.862 100 Q CB -0.630 28.153 28.738 0.075 0.000 0.915 100 Q HN 0.859 nan 8.270 nan 0.000 0.416 101 T N -0.555 114.063 114.554 0.107 0.000 2.674 101 T HA -0.105 4.245 4.350 0.000 0.000 0.265 101 T C 1.766 176.526 174.700 0.100 0.000 1.039 101 T CA 1.580 63.735 62.100 0.092 0.000 1.150 101 T CB -0.456 68.452 68.868 0.067 0.000 0.864 101 T HN 0.128 nan 8.240 nan 0.000 0.427 102 V N 0.460 120.438 119.914 0.106 0.000 2.427 102 V HA -0.137 3.983 4.120 0.000 0.000 0.248 102 V C 2.039 178.213 176.094 0.133 0.000 1.051 102 V CA 1.380 63.743 62.300 0.105 0.000 1.048 102 V CB -0.745 31.138 31.823 0.099 0.000 0.666 102 V HN 0.482 nan 8.190 nan 0.000 0.456 103 Y N 0.454 120.781 120.300 0.045 0.000 2.151 103 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 103 Y C 2.017 177.959 175.900 0.071 0.000 1.166 103 Y CA 1.832 59.963 58.100 0.052 0.000 1.163 103 Y CB -0.036 38.445 38.460 0.036 0.000 0.974 103 Y HN 0.184 nan 8.280 nan 0.000 0.511 104 L N -1.836 119.381 121.223 -0.009 0.000 2.590 104 L HA 0.218 4.558 4.340 0.000 0.000 0.227 104 L C 2.363 179.227 176.870 -0.010 0.000 1.099 104 L CA 0.566 55.364 54.840 -0.071 0.000 0.872 104 L CB -0.230 41.843 42.059 0.023 0.000 1.088 104 L HN 0.232 nan 8.230 nan 0.000 0.479 105 G N -0.365 108.452 108.800 0.029 0.000 2.453 105 G HA2 0.039 3.999 3.960 0.000 0.000 0.215 105 G HA3 0.039 3.999 3.960 0.000 0.000 0.215 105 G C 0.911 175.840 174.900 0.047 0.000 1.147 105 G CA 0.080 45.205 45.100 0.041 0.000 0.802 105 G HN -0.055 nan 8.290 nan 0.000 0.535 106 M N 0.382 120.014 119.600 0.053 0.000 2.494 106 M HA 0.401 4.881 4.480 0.000 0.000 0.300 106 M C -2.468 173.894 176.300 0.102 0.000 1.189 106 M CA -2.348 53.001 55.300 0.082 0.000 0.982 106 M CB 1.012 33.669 32.600 0.096 0.000 1.534 106 M HN -0.212 nan 8.290 nan 0.000 0.488 107 P HA 0.103 nan 4.420 nan 0.000 0.274 107 P C 0.322 177.785 177.300 0.272 0.000 1.231 107 P CA -0.170 63.065 63.100 0.225 0.000 0.790 107 P CB 0.458 32.345 31.700 0.311 0.000 0.951 108 Y N 2.246 122.603 120.300 0.095 0.000 2.002 108 Y HA -0.360 4.190 4.550 0.000 0.000 0.268 108 Y C 1.682 177.712 175.900 0.217 0.000 1.177 108 Y CA 1.957 60.097 58.100 0.067 0.000 1.111 108 Y CB -1.005 37.395 38.460 -0.099 0.000 0.952 108 Y HN 0.323 nan 8.280 nan 0.000 0.491 109 Y N 0.505 121.010 120.300 0.342 0.000 2.497 109 Y HA 0.016 4.566 4.550 0.000 0.000 0.292 109 Y C 2.514 178.730 175.900 0.526 0.000 1.137 109 Y CA 0.826 59.060 58.100 0.223 0.000 1.285 109 Y CB -0.907 37.508 38.460 -0.074 0.000 0.991 109 Y HN 0.314 nan 8.280 nan 0.000 0.556 110 G N -0.348 108.841 108.800 0.649 0.000 2.408 110 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 110 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 110 G C 1.841 176.948 174.900 0.346 0.000 1.150 110 G CA 0.449 45.833 45.100 0.473 0.000 0.776 110 G HN 0.294 nan 8.290 nan 0.000 0.542 111 R N -0.988 119.701 120.500 0.315 0.000 2.090 111 R HA -0.033 4.307 4.340 0.000 0.000 0.228 111 R C 2.344 178.809 176.300 0.275 0.000 1.110 111 R CA 1.015 57.252 56.100 0.227 0.000 0.973 111 R CB -0.304 30.085 30.300 0.148 0.000 0.869 111 R HN 0.442 nan 8.270 nan 0.000 0.440 112 W N 0.983 122.364 121.300 0.135 0.000 2.335 112 W HA -0.174 4.486 4.660 0.000 0.000 0.311 112 W C 2.063 178.753 176.519 0.284 0.000 1.213 112 W CA 0.778 58.248 57.345 0.209 0.000 1.274 112 W CB -0.763 28.890 29.460 0.323 0.000 1.148 112 W HN 0.068 nan 8.180 nan 0.000 0.498 113 L N 0.016 121.579 121.223 0.566 0.000 2.017 113 L HA -0.140 4.200 4.340 0.000 0.000 0.208 113 L C 2.156 179.177 176.870 0.251 0.000 1.073 113 L CA 1.862 56.939 54.840 0.395 0.000 0.745 113 L CB -1.204 41.069 42.059 0.357 0.000 0.894 113 L HN -0.012 nan 8.230 nan 0.000 0.432 114 L N -1.018 120.333 121.223 0.213 0.000 2.042 114 L HA -0.240 4.100 4.340 0.000 0.000 0.210 114 L C 2.293 179.254 176.870 0.151 0.000 1.076 114 L CA 1.888 56.815 54.840 0.144 0.000 0.749 114 L CB -1.016 41.118 42.059 0.125 0.000 0.893 114 L HN 0.300 nan 8.230 nan 0.000 0.432 115 T N -0.444 114.226 114.554 0.193 0.000 2.915 115 T HA -0.082 4.268 4.350 0.000 0.000 0.269 115 T C 1.966 176.821 174.700 0.259 0.000 1.071 115 T CA 1.036 63.269 62.100 0.221 0.000 1.132 115 T CB -0.128 68.866 68.868 0.210 0.000 0.878 115 T HN 0.440 nan 8.240 nan 0.000 0.479 116 A N 1.448 124.419 122.820 0.252 0.000 1.898 116 A HA 0.242 4.562 4.320 0.000 0.000 0.216 116 A C 2.625 180.199 177.584 -0.016 0.000 1.181 116 A CA 1.592 53.685 52.037 0.094 0.000 0.620 116 A CB -0.980 18.128 19.000 0.180 0.000 0.819 116 A HN 0.491 nan 8.150 nan 0.000 0.442 117 A N -0.307 122.545 122.820 0.052 0.000 1.930 117 A HA -0.099 4.221 4.320 0.000 0.000 0.217 117 A C 2.163 179.757 177.584 0.016 0.000 1.175 117 A CA 1.931 53.984 52.037 0.027 0.000 0.627 117 A CB -0.414 18.616 19.000 0.050 0.000 0.815 117 A HN 0.450 nan 8.150 nan 0.000 0.443 118 R N -0.294 120.233 120.500 0.045 0.000 2.083 118 R HA -0.107 4.233 4.340 0.000 0.000 0.237 118 R C 1.764 178.080 176.300 0.026 0.000 1.137 118 R CA 1.782 57.911 56.100 0.047 0.000 0.951 118 R CB -0.741 29.610 30.300 0.085 0.000 0.851 118 R HN 0.440 nan 8.270 nan 0.000 0.434 119 I N 0.244 120.809 120.570 -0.009 0.000 2.394 119 I HA -0.164 4.006 4.170 0.000 0.000 0.251 119 I C 1.625 177.733 176.117 -0.015 0.000 1.136 119 I CA 1.276 62.546 61.300 -0.050 0.000 1.425 119 I CB -0.104 37.684 38.000 -0.353 0.000 1.079 119 I HN 0.231 nan 8.210 nan 0.000 0.425 120 L N -1.086 120.118 121.223 -0.032 0.000 2.046 120 L HA -0.209 4.131 4.340 0.000 0.000 0.208 120 L C 2.441 179.346 176.870 0.059 0.000 1.077 120 L CA 1.100 55.979 54.840 0.065 0.000 0.747 120 L CB -0.809 41.253 42.059 0.005 0.000 0.896 120 L HN 0.102 nan 8.230 nan 0.000 0.432 121 V N -0.803 119.112 119.914 0.002 0.000 2.346 121 V HA -0.191 3.929 4.120 0.000 0.000 0.244 121 V C 2.067 178.131 176.094 -0.051 0.000 1.037 121 V CA 1.507 63.789 62.300 -0.031 0.000 1.029 121 V CB -0.436 31.364 31.823 -0.038 0.000 0.663 121 V HN 0.363 nan 8.190 nan 0.000 0.454 122 D N 0.446 120.828 120.400 -0.030 0.000 2.149 122 D HA -0.148 4.492 4.640 0.000 0.000 0.198 122 D C 1.895 178.143 176.300 -0.086 0.000 0.990 122 D CA 1.251 55.229 54.000 -0.037 0.000 0.839 122 D CB -0.108 40.694 40.800 0.003 0.000 0.948 122 D HN 0.394 nan 8.370 nan 0.000 0.460 123 K N 0.322 120.645 120.400 -0.127 0.000 2.410 123 K HA 0.096 4.416 4.320 0.000 0.000 0.200 123 K C -0.011 176.252 176.600 -0.563 0.000 1.023 123 K CA -0.063 56.036 56.287 -0.314 0.000 1.149 123 K CB 0.399 32.726 32.500 -0.288 0.000 0.859 123 K HN 0.063 nan 8.250 nan 0.000 0.514 124 Q N -0.991 118.619 119.800 -0.317 0.000 2.461 124 Q HA -0.220 4.120 4.340 0.000 0.000 0.273 124 Q C 0.087 175.916 176.000 -0.284 0.000 1.163 124 Q CA 0.354 56.000 55.803 -0.262 0.000 0.929 124 Q CB -1.505 27.097 28.738 -0.226 0.000 1.334 124 Q HN 0.311 nan 8.270 nan 0.000 0.499 125 F N -0.671 119.241 119.950 -0.063 0.000 2.456 125 F HA 0.054 4.581 4.527 0.000 0.000 0.298 125 F C 1.369 177.132 175.800 -0.062 0.000 1.104 125 F CA 0.877 58.838 58.000 -0.066 0.000 1.435 125 F CB 0.602 39.550 39.000 -0.086 0.000 1.078 125 F HN 0.157 nan 8.300 nan 0.000 0.546 126 V N -3.134 116.829 119.914 0.082 0.000 2.971 126 V HA 0.646 4.766 4.120 0.000 0.000 0.309 126 V C -0.192 175.887 176.094 -0.025 0.000 1.130 126 V CA -0.890 61.425 62.300 0.025 0.000 0.964 126 V CB 1.136 32.971 31.823 0.020 0.000 1.029 126 V HN 0.043 nan 8.190 nan 0.000 0.427 127 T N 0.968 115.497 114.554 -0.041 0.000 2.899 127 T HA 0.455 4.805 4.350 0.000 0.000 0.284 127 T C 0.892 175.528 174.700 -0.107 0.000 1.004 127 T CA 0.060 62.119 62.100 -0.069 0.000 1.043 127 T CB 1.479 70.311 68.868 -0.060 0.000 1.013 127 T HN 1.010 nan 8.240 nan 0.000 0.518 128 L N 1.721 122.851 121.223 -0.155 0.000 2.131 128 L HA -0.004 4.337 4.340 0.000 0.000 0.210 128 L C 2.594 179.226 176.870 -0.397 0.000 1.092 128 L CA 2.025 56.687 54.840 -0.298 0.000 0.759 128 L CB -1.373 40.492 42.059 -0.323 0.000 0.903 128 L HN 0.972 nan 8.230 nan 0.000 0.435 129 T N -0.673 113.752 114.554 -0.215 0.000 2.746 129 T HA -0.184 4.166 4.350 0.000 0.000 0.267 129 T C 1.684 176.354 174.700 -0.051 0.000 1.039 129 T CA 1.720 63.754 62.100 -0.110 0.000 1.142 129 T CB -0.199 68.642 68.868 -0.044 0.000 0.866 129 T HN 0.481 nan 8.240 nan 0.000 0.444 130 E N 0.450 120.618 120.200 -0.053 0.000 2.110 130 E HA -0.091 4.259 4.350 0.000 0.000 0.193 130 E C 2.136 178.732 176.600 -0.007 0.000 0.988 130 E CA 0.722 57.111 56.400 -0.019 0.000 0.804 130 E CB -0.220 29.469 29.700 -0.018 0.000 0.745 130 E HN 0.226 nan 8.360 nan 0.000 0.458 131 L N 0.667 121.867 121.223 -0.038 0.000 2.027 131 L HA -0.171 4.169 4.340 0.000 0.000 0.206 131 L C 1.962 178.890 176.870 0.097 0.000 1.074 131 L CA 1.969 56.811 54.840 0.003 0.000 0.745 131 L CB -0.540 41.500 42.059 -0.032 0.000 0.898 131 L HN 0.168 nan 8.230 nan 0.000 0.433 132 H N -0.986 118.083 119.070 -0.003 0.000 2.353 132 H HA -0.123 4.433 4.556 0.000 0.000 0.300 132 H C 1.823 177.148 175.328 -0.005 0.000 1.090 132 H CA 1.035 57.080 56.048 -0.005 0.000 1.327 132 H CB 0.107 29.866 29.762 -0.004 0.000 1.383 132 H HN 0.412 nan 8.280 nan 0.000 0.508 133 N N 0.820 119.595 118.700 0.126 0.000 2.120 133 N HA -0.132 4.608 4.740 0.000 0.000 0.188 133 N C 1.897 177.434 175.510 0.045 0.000 1.024 133 N CA 0.926 54.015 53.050 0.065 0.000 0.852 133 N CB -0.168 38.343 38.487 0.041 0.000 1.003 133 N HN 0.195 nan 8.380 nan 0.000 0.424 134 K N 1.335 121.762 120.400 0.044 0.000 2.057 134 K HA 0.078 4.398 4.320 0.000 0.000 0.207 134 K C 1.912 178.529 176.600 0.029 0.000 1.049 134 K CA 0.805 57.110 56.287 0.031 0.000 0.931 134 K CB -0.430 32.087 32.500 0.028 0.000 0.714 134 K HN 0.144 nan 8.250 nan 0.000 0.440 135 I N -0.119 120.474 120.570 0.038 0.000 2.208 135 I HA -0.286 3.884 4.170 0.000 0.000 0.245 135 I C 2.003 178.123 176.117 0.006 0.000 1.097 135 I CA 1.020 62.332 61.300 0.019 0.000 1.363 135 I CB -0.246 37.767 38.000 0.021 0.000 1.051 135 I HN -0.043 nan 8.210 nan 0.000 0.413 136 V N 0.744 120.665 119.914 0.011 0.000 2.343 136 V HA -0.287 3.833 4.120 0.000 0.000 0.247 136 V C 2.341 178.438 176.094 0.005 0.000 1.051 136 V CA 1.950 64.251 62.300 0.003 0.000 1.036 136 V CB -0.656 31.172 31.823 0.008 0.000 0.654 136 V HN 0.447 nan 8.190 nan 0.000 0.451 137 E N -0.554 119.653 120.200 0.012 0.000 2.077 137 E HA -0.229 4.121 4.350 0.000 0.000 0.193 137 E C 2.305 178.912 176.600 0.012 0.000 0.989 137 E CA 1.456 57.864 56.400 0.012 0.000 0.800 137 E CB -0.205 29.504 29.700 0.015 0.000 0.746 137 E HN 0.401 nan 8.360 nan 0.000 0.452 138 M N 0.288 119.895 119.600 0.012 0.000 2.117 138 M HA -0.126 4.354 4.480 0.000 0.000 0.262 138 M C 2.109 178.412 176.300 0.005 0.000 1.065 138 M CA 1.549 56.856 55.300 0.013 0.000 1.114 138 M CB -0.880 31.725 32.600 0.008 0.000 1.361 138 M HN 0.041 nan 8.290 nan 0.000 0.408 139 R N 0.158 120.655 120.500 -0.005 0.000 2.092 139 R HA -0.115 4.225 4.340 0.000 0.000 0.231 139 R C 2.130 178.428 176.300 -0.003 0.000 1.119 139 R CA 1.229 57.322 56.100 -0.010 0.000 0.970 139 R CB -0.233 30.057 30.300 -0.018 0.000 0.864 139 R HN 0.547 nan 8.270 nan 0.000 0.440 140 E N 0.235 120.436 120.200 0.001 0.000 2.106 140 E HA -0.184 4.166 4.350 0.000 0.000 0.192 140 E C 2.058 178.663 176.600 0.007 0.000 0.984 140 E CA 0.657 57.058 56.400 0.003 0.000 0.806 140 E CB -0.087 29.615 29.700 0.004 0.000 0.750 140 E HN 0.225 nan 8.360 nan 0.000 0.458 141 R N 0.973 121.480 120.500 0.011 0.000 2.091 141 R HA -0.148 4.192 4.340 0.000 0.000 0.238 141 R C 2.194 178.506 176.300 0.019 0.000 1.136 141 R CA 1.223 57.333 56.100 0.017 0.000 0.959 141 R CB -0.074 30.241 30.300 0.024 0.000 0.856 141 R HN 0.036 nan 8.270 nan 0.000 0.437 142 V N 0.595 120.519 119.914 0.017 0.000 2.453 142 V HA -0.138 3.982 4.120 0.000 0.000 0.247 142 V C 2.392 178.493 176.094 0.012 0.000 1.048 142 V CA 1.735 64.046 62.300 0.018 0.000 1.049 142 V CB -0.402 31.427 31.823 0.010 0.000 0.672 142 V HN 0.515 nan 8.190 nan 0.000 0.457 143 A N 0.896 123.720 122.820 0.006 0.000 1.854 143 A HA -0.151 4.169 4.320 0.000 0.000 0.214 143 A C 2.427 180.015 177.584 0.006 0.000 1.192 143 A CA 1.794 53.834 52.037 0.004 0.000 0.611 143 A CB -0.844 18.156 19.000 0.001 0.000 0.832 143 A HN 0.655 nan 8.150 nan 0.000 0.442 144 S N -0.848 114.856 115.700 0.007 0.000 2.584 144 S HA 0.252 4.722 4.470 0.000 0.000 0.240 144 S C 1.439 176.045 174.600 0.009 0.000 0.975 144 S CA 1.102 59.306 58.200 0.007 0.000 0.949 144 S CB -1.021 62.183 63.200 0.007 0.000 0.761 144 S HN 1.997 nan 8.310 nan 0.000 0.536 145 G N 1.136 109.943 108.800 0.011 0.000 2.203 145 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 145 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 145 G C 0.370 175.279 174.900 0.014 0.000 1.012 145 G CA 0.501 45.609 45.100 0.013 0.000 0.749 145 G HN 0.637 nan 8.290 nan 0.000 0.512 146 Q N -0.143 119.666 119.800 0.015 0.000 2.387 146 Q HA 0.402 4.742 4.340 0.000 0.000 0.211 146 Q C 1.593 177.604 176.000 0.019 0.000 0.952 146 Q CA 0.406 56.218 55.803 0.015 0.000 0.957 146 Q CB -0.007 28.740 28.738 0.014 0.000 1.002 146 Q HN 1.631 nan 8.270 nan 0.000 0.502 147 G N 1.082 109.896 108.800 0.023 0.000 2.760 147 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 147 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 147 G C -0.927 173.998 174.900 0.043 0.000 1.359 147 G CA -0.636 44.481 45.100 0.029 0.000 0.861 147 G HN 0.219 nan 8.290 nan 0.000 0.541 148 L N 1.672 122.928 121.223 0.055 0.000 2.348 148 L HA 0.517 4.857 4.340 0.000 0.000 0.263 148 L C 1.306 178.233 176.870 0.094 0.000 1.434 148 L CA 1.419 56.315 54.840 0.093 0.000 0.801 148 L CB -0.070 42.062 42.059 0.123 0.000 0.954 148 L HN 2.918 nan 8.230 nan 0.000 0.521 149 G N 3.269 112.086 108.800 0.028 0.000 2.614 149 G HA2 -0.349 3.611 3.960 0.000 0.000 0.303 149 G HA3 -0.349 3.611 3.960 0.000 0.000 0.303 149 G C 0.560 175.390 174.900 -0.117 0.000 1.270 149 G CA 0.764 45.829 45.100 -0.059 0.000 0.988 149 G HN 0.798 nan 8.290 nan 0.000 0.551 150 E N -0.077 119.946 120.200 -0.296 0.000 2.465 150 E HA 0.251 4.601 4.350 0.000 0.000 0.191 150 E C 1.354 177.823 176.600 -0.219 0.000 1.053 150 E CA 0.583 56.827 56.400 -0.259 0.000 0.869 150 E CB 0.050 29.574 29.700 -0.293 0.000 0.977 150 E HN 0.628 nan 8.360 nan 0.000 0.483 151 Y N 0.646 120.969 120.300 0.039 0.000 2.510 151 Y HA 0.356 4.906 4.550 0.000 0.000 0.273 151 Y C 0.350 176.270 175.900 0.032 0.000 1.119 151 Y CA -0.213 57.914 58.100 0.045 0.000 1.286 151 Y CB 0.695 39.185 38.460 0.049 0.000 1.061 151 Y HN 0.053 nan 8.280 nan 0.000 0.542 152 L N 1.128 122.437 121.223 0.144 0.000 2.787 152 L HA 0.421 4.761 4.340 0.000 0.000 0.260 152 L C -3.042 173.860 176.870 0.053 0.000 0.921 152 L CA -1.828 53.066 54.840 0.091 0.000 0.984 152 L CB 1.759 43.874 42.059 0.094 0.000 1.519 152 L HN -0.297 nan 8.230 nan 0.000 0.452 153 P HA 0.377 nan 4.420 nan 0.000 0.274 153 P C -2.627 174.686 177.300 0.021 0.000 1.231 153 P CA -1.045 62.068 63.100 0.021 0.000 0.790 153 P CB 0.055 31.765 31.700 0.016 0.000 0.951 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.109 63.100 0.014 0.000 0.800 154 P CB 0.000 31.706 31.700 0.010 0.000 0.726