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 3dci_1_C DATA FIRST_RESID 2 DATA SEQUENCE KTVLAFGDSL TWGADPATGL RHPVEHRWPD VLEAELAGKA KVHPEGLGGR DATA SEQUENCE TTCYDDHAGP ACRNGARALE VALSCHXPLD LVIIXLGTND IKPVHGGRAE DATA SEQUENCE AAVSGXRRLA QIVETFIYKP REAVPKLLIV APPPCVAGPG GEPAGGRDIE DATA SEQUENCE QSXRLAPLYR KLAAELGHHF FDAGSVASAS PVDGVHLDAS ATAAIGRALA DATA SEQUENCE APVRDIL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.576 176.600 -0.040 0.000 0.988 2 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 2 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 3 T N -2.078 112.461 114.554 -0.025 0.000 2.841 3 T HA 0.785 5.136 4.350 0.000 0.000 0.283 3 T C -0.442 174.243 174.700 -0.025 0.000 1.000 3 T CA -0.740 61.344 62.100 -0.027 0.000 0.977 3 T CB 1.504 70.424 68.868 0.087 0.000 0.979 3 T HN 0.157 nan 8.240 nan 0.000 0.446 4 V N 3.363 123.234 119.914 -0.072 0.000 2.638 4 V HA 0.536 4.656 4.120 0.000 0.000 0.306 4 V C -0.762 175.329 176.094 -0.005 0.000 1.052 4 V CA -0.971 61.309 62.300 -0.034 0.000 0.885 4 V CB 1.750 33.543 31.823 -0.050 0.000 0.999 4 V HN 0.972 nan 8.190 nan 0.000 0.424 5 L N 4.436 125.692 121.223 0.055 0.000 2.275 5 L HA 0.830 5.170 4.340 0.000 0.000 0.288 5 L C 0.401 177.336 176.870 0.108 0.000 1.046 5 L CA 0.009 54.894 54.840 0.075 0.000 0.805 5 L CB 1.174 43.281 42.059 0.080 0.000 1.193 5 L HN 0.800 nan 8.230 nan 0.000 0.426 6 A N 5.667 128.527 122.820 0.067 0.000 2.412 6 A HA 0.455 4.775 4.320 0.000 0.000 0.334 6 A C -1.097 176.579 177.584 0.153 0.000 1.419 6 A CA -0.330 51.755 52.037 0.079 0.000 0.930 6 A CB -0.414 18.371 19.000 -0.358 0.000 1.149 6 A HN 0.601 nan 8.150 nan 0.000 0.515 7 F N 2.867 122.897 119.950 0.134 0.000 2.411 7 F HA 0.673 5.200 4.527 -0.000 0.000 0.352 7 F C 0.542 176.452 175.800 0.184 0.000 1.123 7 F CA 0.403 58.472 58.000 0.115 0.000 1.044 7 F CB 1.332 40.382 39.000 0.083 0.000 1.135 7 F HN 0.702 nan 8.300 nan 0.000 0.461 8 G N 4.146 112.801 108.800 -0.242 0.000 2.664 8 G HA2 0.391 4.351 3.960 0.000 0.000 0.303 8 G HA3 0.391 4.351 3.960 0.000 0.000 0.303 8 G C -1.712 173.101 174.900 -0.144 0.000 1.243 8 G CA -0.348 44.718 45.100 -0.057 0.000 0.826 8 G HN 0.551 nan 8.290 nan 0.000 0.498 9 D N -1.758 118.662 120.400 0.034 0.000 2.636 9 D HA 0.429 5.069 4.640 0.000 0.000 0.236 9 D C 1.838 178.223 176.300 0.141 0.000 1.176 9 D CA 0.764 54.788 54.000 0.039 0.000 1.081 9 D CB 0.113 40.953 40.800 0.067 0.000 1.213 9 D HN 0.642 nan 8.370 nan 0.000 0.633 10 S N -0.984 114.819 115.700 0.173 0.000 2.474 10 S HA -0.086 4.384 4.470 0.000 0.000 0.235 10 S C 1.935 176.758 174.600 0.372 0.000 0.997 10 S CA 0.398 58.767 58.200 0.281 0.000 0.949 10 S CB -0.902 62.427 63.200 0.216 0.000 0.766 10 S HN 0.466 nan 8.310 nan 0.000 0.517 11 L N 0.822 122.249 121.223 0.340 0.000 2.191 11 L HA -0.055 4.285 4.340 0.000 0.000 0.212 11 L C 2.668 179.790 176.870 0.419 0.000 1.103 11 L CA 1.443 56.498 54.840 0.360 0.000 0.769 11 L CB -1.141 41.092 42.059 0.290 0.000 0.908 11 L HN 0.403 nan 8.230 nan 0.000 0.438 12 T N -1.824 112.958 114.554 0.380 0.000 2.939 12 T HA -0.136 4.214 4.350 0.000 0.000 0.254 12 T C 1.360 176.093 174.700 0.054 0.000 1.041 12 T CA 0.434 62.677 62.100 0.239 0.000 1.142 12 T CB -0.220 68.791 68.868 0.239 0.000 0.874 12 T HN 0.434 nan 8.240 nan 0.000 0.452 13 W N 2.189 123.472 121.300 -0.029 0.000 2.338 13 W HA 0.020 4.680 4.660 0.000 0.000 0.304 13 W C 1.263 177.770 176.519 -0.020 0.000 1.212 13 W CA 1.642 58.957 57.345 -0.050 0.000 1.264 13 W CB -0.348 29.088 29.460 -0.041 0.000 1.142 13 W HN 0.379 nan 8.180 nan 0.000 0.512 14 G N -0.403 108.449 108.800 0.086 0.000 2.580 14 G HA2 0.121 4.081 3.960 0.000 0.000 0.204 14 G HA3 0.121 4.081 3.960 0.000 0.000 0.204 14 G C -0.154 174.590 174.900 -0.260 0.000 1.107 14 G CA -0.474 44.618 45.100 -0.014 0.000 0.881 14 G HN 0.783 nan 8.290 nan 0.000 0.497 15 A N 0.560 123.416 122.820 0.060 0.000 2.451 15 A HA 0.523 4.843 4.320 0.000 0.000 0.266 15 A C 0.556 177.945 177.584 -0.325 0.000 1.119 15 A CA 0.242 52.273 52.037 -0.011 0.000 0.786 15 A CB 0.457 19.458 19.000 0.002 0.000 1.061 15 A HN 0.535 nan 8.150 nan 0.000 0.503 16 D N 4.387 124.498 120.400 -0.481 0.000 2.358 16 D HA 0.148 4.788 4.640 0.000 0.000 0.258 16 D C -1.208 175.034 176.300 -0.097 0.000 1.223 16 D CA -1.810 51.976 54.000 -0.357 0.000 0.886 16 D CB 1.044 41.687 40.800 -0.261 0.000 1.120 16 D HN 0.233 nan 8.370 nan 0.000 0.482 17 P HA -0.168 nan 4.420 nan 0.000 0.218 17 P C 0.792 178.121 177.300 0.050 0.000 1.148 17 P CA 1.093 64.248 63.100 0.092 0.000 0.822 17 P CB 0.235 32.030 31.700 0.158 0.000 0.784 18 A N 0.690 123.531 122.820 0.036 0.000 1.819 18 A HA -0.116 4.204 4.320 0.000 0.000 0.215 18 A C 2.326 179.914 177.584 0.006 0.000 1.226 18 A CA 2.852 54.904 52.037 0.024 0.000 0.608 18 A CB -1.844 17.171 19.000 0.025 0.000 0.877 18 A HN 0.328 nan 8.150 nan 0.000 0.452 19 T N -3.718 110.832 114.554 -0.008 0.000 3.055 19 T HA 0.339 4.689 4.350 0.000 0.000 0.265 19 T C 1.582 176.273 174.700 -0.013 0.000 1.111 19 T CA 1.269 63.363 62.100 -0.009 0.000 1.118 19 T CB -0.216 68.646 68.868 -0.010 0.000 0.909 19 T HN 1.916 nan 8.240 nan 0.000 0.501 20 G N 1.242 110.020 108.800 -0.037 0.000 2.220 20 G HA2 -0.256 3.704 3.960 0.000 0.000 0.269 20 G HA3 -0.256 3.704 3.960 0.000 0.000 0.269 20 G C 0.109 175.043 174.900 0.057 0.000 0.977 20 G CA 0.569 45.645 45.100 -0.039 0.000 0.634 20 G HN 0.624 nan 8.290 nan 0.000 0.539 21 L N -0.396 120.847 121.223 0.033 0.000 2.468 21 L HA 0.465 4.805 4.340 0.000 0.000 0.254 21 L C 1.410 178.220 176.870 -0.100 0.000 1.171 21 L CA -0.957 53.926 54.840 0.072 0.000 0.809 21 L CB 0.508 42.578 42.059 0.019 0.000 1.155 21 L HN 0.181 nan 8.230 nan 0.000 0.473 22 R N 0.189 120.533 120.500 -0.261 0.000 2.438 22 R HA 0.114 4.454 4.340 0.000 0.000 0.287 22 R C -0.352 175.700 176.300 -0.414 0.000 1.077 22 R CA -0.638 55.025 56.100 -0.729 0.000 1.034 22 R CB 0.383 30.093 30.300 -0.983 0.000 0.993 22 R HN 0.423 nan 8.270 nan 0.000 0.459 23 H N 4.117 122.996 119.070 -0.319 0.000 2.871 23 H HA 0.051 4.607 4.556 -0.000 0.000 0.355 23 H C -1.904 173.327 175.328 -0.162 0.000 1.092 23 H CA -1.607 54.336 56.048 -0.175 0.000 1.420 23 H CB 0.221 29.920 29.762 -0.105 0.000 1.400 23 H HN 0.473 nan 8.280 nan 0.000 0.604 24 P HA -0.118 nan 4.420 nan 0.000 0.267 24 P C 1.247 178.561 177.300 0.024 0.000 1.201 24 P CA 0.072 63.188 63.100 0.027 0.000 0.775 24 P CB 0.764 32.505 31.700 0.069 0.000 0.854 25 V N 2.083 121.981 119.914 -0.026 0.000 2.469 25 V HA -0.271 3.849 4.120 0.000 0.000 0.251 25 V C 1.615 177.677 176.094 -0.052 0.000 1.064 25 V CA 2.134 64.400 62.300 -0.058 0.000 1.066 25 V CB -1.003 30.780 31.823 -0.067 0.000 0.667 25 V HN 0.500 nan 8.190 nan 0.000 0.461 26 E N -0.732 119.445 120.200 -0.039 0.000 2.333 26 E HA -0.163 4.187 4.350 0.000 0.000 0.198 26 E C 1.662 178.109 176.600 -0.254 0.000 1.007 26 E CA 1.303 57.627 56.400 -0.127 0.000 0.845 26 E CB -0.202 29.420 29.700 -0.131 0.000 0.766 26 E HN 0.845 nan 8.360 nan 0.000 0.507 27 H N -1.158 117.874 119.070 -0.064 0.000 2.755 27 H HA 0.287 4.843 4.556 -0.000 0.000 0.273 27 H C -0.170 175.126 175.328 -0.053 0.000 1.055 27 H CA -0.281 55.716 56.048 -0.084 0.000 1.191 27 H CB 0.526 30.187 29.762 -0.168 0.000 1.536 27 H HN -0.150 nan 8.280 nan 0.000 0.529 28 R N 1.469 121.987 120.500 0.030 0.000 2.438 28 R HA -0.022 4.318 4.340 0.000 0.000 0.287 28 R C 0.814 177.119 176.300 0.008 0.000 1.077 28 R CA -0.246 55.854 56.100 0.000 0.000 1.034 28 R CB 0.632 30.861 30.300 -0.118 0.000 0.993 28 R HN 0.551 nan 8.270 nan 0.000 0.459 29 W N 3.887 125.188 121.300 0.003 0.000 2.363 29 W HA -0.010 4.650 4.660 0.000 0.000 0.296 29 W C -1.479 175.019 176.519 -0.034 0.000 1.212 29 W CA 0.799 58.135 57.345 -0.014 0.000 1.260 29 W CB -1.527 27.937 29.460 0.007 0.000 1.131 29 W HN 0.415 nan 8.180 nan 0.000 0.530 30 P HA -0.176 nan 4.420 nan 0.000 0.216 30 P C 1.583 178.753 177.300 -0.218 0.000 1.153 30 P CA 2.340 65.111 63.100 -0.548 0.000 0.848 30 P CB -0.357 30.887 31.700 -0.760 0.000 0.787 31 D N -0.555 119.733 120.400 -0.186 0.000 2.117 31 D HA -0.100 4.540 4.640 0.000 0.000 0.198 31 D C 1.835 178.087 176.300 -0.080 0.000 0.982 31 D CA 1.008 54.933 54.000 -0.125 0.000 0.828 31 D CB 0.053 40.782 40.800 -0.118 0.000 0.967 31 D HN -0.096 nan 8.370 nan 0.000 0.464 32 V N 1.495 121.380 119.914 -0.048 0.000 2.343 32 V HA -0.237 3.883 4.120 0.000 0.000 0.247 32 V C 2.635 178.725 176.094 -0.008 0.000 1.051 32 V CA 1.177 63.458 62.300 -0.032 0.000 1.036 32 V CB -0.550 31.268 31.823 -0.009 0.000 0.654 32 V HN 0.230 nan 8.190 nan 0.000 0.451 33 L N 0.490 121.741 121.223 0.046 0.000 2.012 33 L HA -0.207 4.133 4.340 0.000 0.000 0.210 33 L C 2.427 179.288 176.870 -0.016 0.000 1.073 33 L CA 2.487 57.353 54.840 0.044 0.000 0.748 33 L CB -0.815 41.336 42.059 0.154 0.000 0.891 33 L HN 0.465 nan 8.230 nan 0.000 0.431 34 E N -0.682 119.492 120.200 -0.043 0.000 2.077 34 E HA -0.247 4.103 4.350 0.000 0.000 0.193 34 E C 2.080 178.642 176.600 -0.062 0.000 0.989 34 E CA 1.227 57.585 56.400 -0.070 0.000 0.800 34 E CB -0.216 29.424 29.700 -0.100 0.000 0.746 34 E HN 0.638 nan 8.360 nan 0.000 0.452 35 A N 1.242 124.026 122.820 -0.060 0.000 1.902 35 A HA -0.187 4.133 4.320 0.000 0.000 0.217 35 A C 1.995 179.548 177.584 -0.051 0.000 1.181 35 A CA 1.436 53.439 52.037 -0.058 0.000 0.623 35 A CB -0.439 18.522 19.000 -0.064 0.000 0.818 35 A HN 0.226 nan 8.150 nan 0.000 0.443 36 E N -0.098 120.074 120.200 -0.048 0.000 2.204 36 E HA -0.086 4.264 4.350 0.000 0.000 0.194 36 E C 1.643 178.216 176.600 -0.046 0.000 0.989 36 E CA 0.698 57.070 56.400 -0.045 0.000 0.824 36 E CB -0.243 29.430 29.700 -0.045 0.000 0.756 36 E HN 0.682 nan 8.360 nan 0.000 0.477 37 L N 0.073 121.268 121.223 -0.047 0.000 2.591 37 L HA 0.164 4.504 4.340 0.000 0.000 0.228 37 L C 0.882 177.725 176.870 -0.045 0.000 1.133 37 L CA 0.186 54.997 54.840 -0.048 0.000 0.880 37 L CB -0.232 41.796 42.059 -0.052 0.000 1.033 37 L HN -0.046 nan 8.230 nan 0.000 0.450 38 A N 0.600 123.394 122.820 -0.044 0.000 2.640 38 A HA -0.139 4.181 4.320 0.000 0.000 0.300 38 A C 1.432 178.993 177.584 -0.038 0.000 1.499 38 A CA 0.817 52.831 52.037 -0.039 0.000 0.759 38 A CB -1.865 17.114 19.000 -0.034 0.000 1.048 38 A HN 0.939 nan 8.150 nan 0.000 0.450 39 G N -1.772 107.003 108.800 -0.042 0.000 2.175 39 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 39 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 39 G C 0.801 175.677 174.900 -0.040 0.000 0.982 39 G CA 0.923 45.999 45.100 -0.040 0.000 0.641 39 G HN 0.853 nan 8.290 nan 0.000 0.527 40 K N 0.266 120.641 120.400 -0.041 0.000 2.296 40 K HA 0.497 4.817 4.320 0.000 0.000 0.200 40 K C 1.201 177.773 176.600 -0.047 0.000 1.048 40 K CA 1.263 57.526 56.287 -0.040 0.000 0.966 40 K CB 0.184 32.661 32.500 -0.038 0.000 0.754 40 K HN 1.068 nan 8.250 nan 0.000 0.466 41 A N 1.246 124.030 122.820 -0.060 0.000 2.454 41 A HA 0.552 4.872 4.320 0.000 0.000 0.302 41 A C -1.145 176.375 177.584 -0.107 0.000 1.079 41 A CA -0.770 51.221 52.037 -0.076 0.000 0.731 41 A CB 1.655 20.610 19.000 -0.076 0.000 1.299 41 A HN -0.042 nan 8.150 nan 0.000 0.413 42 K N 1.026 121.339 120.400 -0.146 0.000 2.213 42 K HA 0.586 4.906 4.320 0.000 0.000 0.270 42 K C -1.452 174.920 176.600 -0.380 0.000 1.002 42 K CA -0.148 55.995 56.287 -0.241 0.000 0.868 42 K CB 1.151 33.511 32.500 -0.233 0.000 1.093 42 K HN 0.400 nan 8.250 nan 0.000 0.454 43 V N 5.938 125.629 119.914 -0.371 0.000 2.357 43 V HA 0.284 4.404 4.120 0.000 0.000 0.284 43 V C -0.555 175.285 176.094 -0.424 0.000 1.018 43 V CA -0.895 61.193 62.300 -0.353 0.000 0.841 43 V CB 1.081 32.781 31.823 -0.205 0.000 0.991 43 V HN 0.757 nan 8.190 nan 0.000 0.437 44 H N 6.065 125.018 119.070 -0.195 0.000 2.705 44 H HA 0.328 4.884 4.556 -0.000 0.000 0.291 44 H C -2.457 172.722 175.328 -0.248 0.000 1.085 44 H CA -2.320 53.558 56.048 -0.284 0.000 1.357 44 H CB 1.508 30.923 29.762 -0.578 0.000 1.419 44 H HN 0.411 nan 8.280 nan 0.000 0.462 45 P HA 0.148 nan 4.420 nan 0.000 0.286 45 P C -0.118 177.155 177.300 -0.045 0.000 1.269 45 P CA -0.497 62.513 63.100 -0.149 0.000 0.787 45 P CB 1.543 33.129 31.700 -0.189 0.000 0.920 46 E N 2.208 122.396 120.200 -0.020 0.000 3.386 46 E HA 0.320 4.670 4.350 0.000 0.000 0.236 46 E C -0.088 176.459 176.600 -0.088 0.000 1.227 46 E CA -0.374 56.045 56.400 0.031 0.000 0.970 46 E CB 1.411 31.228 29.700 0.196 0.000 1.343 46 E HN 0.544 nan 8.360 nan 0.000 0.397 47 G N 1.507 110.291 108.800 -0.027 0.000 2.370 47 G HA2 0.547 4.507 3.960 0.000 0.000 0.317 47 G HA3 0.547 4.507 3.960 0.000 0.000 0.317 47 G C -0.822 174.087 174.900 0.015 0.000 1.162 47 G CA -0.494 44.603 45.100 -0.004 0.000 0.922 47 G HN 0.272 nan 8.290 nan 0.000 0.454 48 L N 3.374 124.535 121.223 -0.103 0.000 2.349 48 L HA 0.716 5.056 4.340 0.000 0.000 0.278 48 L C 0.759 177.539 176.870 -0.150 0.000 0.996 48 L CA -0.677 54.068 54.840 -0.159 0.000 0.825 48 L CB 1.500 43.470 42.059 -0.149 0.000 1.243 48 L HN 0.575 nan 8.230 nan 0.000 0.412 49 G N 2.629 111.274 108.800 -0.258 0.000 2.272 49 G HA2 0.382 4.342 3.960 0.000 0.000 0.247 49 G HA3 0.382 4.342 3.960 0.000 0.000 0.247 49 G C 0.930 175.772 174.900 -0.095 0.000 1.272 49 G CA 0.525 45.514 45.100 -0.185 0.000 0.921 49 G HN 1.445 nan 8.290 nan 0.000 0.495 50 G N 1.640 110.433 108.800 -0.011 0.000 2.176 50 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 50 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 50 G C 0.788 175.701 174.900 0.022 0.000 0.979 50 G CA 0.455 45.568 45.100 0.021 0.000 0.641 50 G HN 0.962 nan 8.290 nan 0.000 0.530 51 R N 1.733 122.226 120.500 -0.011 0.000 2.538 51 R HA 0.416 4.756 4.340 0.000 0.000 0.282 51 R C 1.116 177.424 176.300 0.013 0.000 1.009 51 R CA 0.953 57.040 56.100 -0.023 0.000 1.063 51 R CB 0.169 30.412 30.300 -0.094 0.000 0.945 51 R HN 0.426 nan 8.270 nan 0.000 0.414 52 T N 0.084 114.642 114.554 0.007 0.000 2.936 52 T HA 0.147 4.497 4.350 0.000 0.000 0.282 52 T C 1.572 176.299 174.700 0.046 0.000 1.003 52 T CA -0.220 61.897 62.100 0.027 0.000 1.005 52 T CB 1.584 70.425 68.868 -0.044 0.000 1.097 52 T HN 0.706 nan 8.240 nan 0.000 0.532 53 T N -1.806 112.796 114.554 0.080 0.000 2.652 53 T HA -0.168 4.182 4.350 0.000 0.000 0.267 53 T C 1.631 176.256 174.700 -0.126 0.000 1.039 53 T CA 1.418 63.536 62.100 0.029 0.000 1.153 53 T CB -1.168 67.731 68.868 0.052 0.000 0.863 53 T HN 1.358 nan 8.240 nan 0.000 0.428 54 C N -0.286 118.754 119.300 -0.434 0.000 3.607 54 C HA 0.621 5.081 4.460 0.000 0.000 0.304 54 C C -1.072 173.450 174.990 -0.780 0.000 2.634 54 C CA -1.687 56.990 59.018 -0.567 0.000 1.594 54 C CB -1.569 25.853 27.740 -0.530 0.000 3.304 54 C HN 0.398 nan 8.230 nan 0.000 0.392 55 Y N 0.977 121.206 120.300 -0.119 0.000 2.376 55 Y HA 0.593 5.143 4.550 -0.000 0.000 0.340 55 Y C 0.120 175.918 175.900 -0.169 0.000 0.965 55 Y CA -0.545 57.453 58.100 -0.170 0.000 1.078 55 Y CB 0.704 38.952 38.460 -0.354 0.000 1.193 55 Y HN 0.139 nan 8.280 nan 0.000 0.452 56 D N 2.398 122.815 120.400 0.028 0.000 2.423 56 D HA 0.152 4.792 4.640 0.000 0.000 0.238 56 D C -0.513 175.723 176.300 -0.107 0.000 1.142 56 D CA 0.815 54.757 54.000 -0.097 0.000 0.884 56 D CB 0.775 41.509 40.800 -0.111 0.000 1.199 56 D HN 0.521 nan 8.370 nan 0.000 0.438 57 D N 0.421 120.656 120.400 -0.276 0.000 2.419 57 D HA 0.024 4.664 4.640 0.000 0.000 0.219 57 D C -0.526 175.653 176.300 -0.202 0.000 1.349 57 D CA -0.381 53.551 54.000 -0.114 0.000 0.964 57 D CB 0.327 41.220 40.800 0.154 0.000 1.463 57 D HN 0.296 nan 8.370 nan 0.000 0.573 58 H N 1.962 121.077 119.070 0.076 0.000 2.517 58 H HA 0.298 4.854 4.556 0.000 0.000 0.282 58 H C 1.310 176.655 175.328 0.027 0.000 1.023 58 H CA 0.414 56.488 56.048 0.043 0.000 1.169 58 H CB 0.665 30.449 29.762 0.036 0.000 1.454 58 H HN 0.433 nan 8.280 nan 0.000 0.556 59 A N 0.591 123.466 122.820 0.093 0.000 2.238 59 A HA 0.264 4.584 4.320 0.000 0.000 0.208 59 A C 1.578 179.183 177.584 0.035 0.000 1.177 59 A CA 0.554 52.625 52.037 0.057 0.000 0.804 59 A CB -0.043 18.976 19.000 0.032 0.000 0.823 59 A HN 0.351 nan 8.150 nan 0.000 0.482 60 G N -0.917 107.904 108.800 0.034 0.000 2.820 60 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 60 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 60 G C -1.371 173.533 174.900 0.007 0.000 1.323 60 G CA -0.659 44.443 45.100 0.002 0.000 1.055 60 G HN 0.036 nan 8.290 nan 0.000 0.520 61 P HA 0.265 nan 4.420 nan 0.000 0.241 61 P C 0.117 177.413 177.300 -0.007 0.000 1.191 61 P CA 0.657 63.748 63.100 -0.015 0.000 0.771 61 P CB 0.562 32.240 31.700 -0.036 0.000 0.929 62 A N -0.716 122.099 122.820 -0.007 0.000 2.539 62 A HA 0.428 4.748 4.320 0.000 0.000 0.296 62 A C -0.666 176.932 177.584 0.023 0.000 1.073 62 A CA -0.630 51.408 52.037 0.003 0.000 0.700 62 A CB 0.751 19.736 19.000 -0.024 0.000 1.296 62 A HN 0.145 nan 8.150 nan 0.000 0.405 63 C N 1.107 120.432 119.300 0.042 0.000 2.523 63 C HA 0.192 4.652 4.460 0.000 0.000 0.406 63 C C 1.453 176.457 174.990 0.022 0.000 1.449 63 C CA 0.449 59.500 59.018 0.054 0.000 1.588 63 C CB -1.091 26.686 27.740 0.062 0.000 2.514 63 C HN 0.842 nan 8.230 nan 0.000 0.606 64 R N 2.795 123.299 120.500 0.007 0.000 2.362 64 R HA 0.119 4.459 4.340 0.000 0.000 0.227 64 R C 0.502 176.798 176.300 -0.007 0.000 0.905 64 R CA -0.228 55.868 56.100 -0.007 0.000 1.067 64 R CB -0.147 30.151 30.300 -0.003 0.000 1.078 64 R HN 0.712 nan 8.270 nan 0.000 0.516 65 N N 0.889 119.588 118.700 -0.001 0.000 2.416 65 N HA -0.022 4.718 4.740 0.000 0.000 0.265 65 N C 0.866 176.403 175.510 0.045 0.000 1.195 65 N CA 0.160 53.205 53.050 -0.010 0.000 0.943 65 N CB 1.420 39.899 38.487 -0.013 0.000 1.115 65 N HN 0.197 nan 8.380 nan 0.000 0.481 66 G N 3.156 111.992 108.800 0.060 0.000 2.450 66 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 66 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 66 G C 1.345 176.370 174.900 0.207 0.000 1.130 66 G CA 0.991 46.225 45.100 0.223 0.000 0.760 66 G HN 0.691 nan 8.290 nan 0.000 0.557 67 A N 0.517 123.362 122.820 0.042 0.000 1.873 67 A HA 0.061 4.381 4.320 0.000 0.000 0.215 67 A C 2.454 180.038 177.584 0.000 0.000 1.186 67 A CA 1.855 53.883 52.037 -0.015 0.000 0.616 67 A CB -0.338 18.626 19.000 -0.060 0.000 0.823 67 A HN 0.232 nan 8.150 nan 0.000 0.442 68 R N -0.062 120.453 120.500 0.026 0.000 2.081 68 R HA 0.017 4.357 4.340 0.000 0.000 0.235 68 R C 2.323 178.660 176.300 0.062 0.000 1.131 68 R CA 1.592 57.715 56.100 0.038 0.000 0.960 68 R CB -1.097 29.228 30.300 0.041 0.000 0.856 68 R HN 0.482 nan 8.270 nan 0.000 0.436 69 A N 0.191 123.086 122.820 0.125 0.000 1.969 69 A HA -0.102 4.218 4.320 0.000 0.000 0.218 69 A C 2.003 179.673 177.584 0.144 0.000 1.169 69 A CA 1.118 53.274 52.037 0.199 0.000 0.635 69 A CB -0.537 18.653 19.000 0.317 0.000 0.810 69 A HN 0.265 nan 8.150 nan 0.000 0.445 70 L N 0.345 121.538 121.223 -0.051 0.000 2.046 70 L HA -0.154 4.186 4.340 0.000 0.000 0.208 70 L C 2.128 178.789 176.870 -0.348 0.000 1.077 70 L CA 2.372 56.875 54.840 -0.562 0.000 0.747 70 L CB -0.744 40.899 42.059 -0.694 0.000 0.896 70 L HN 0.529 nan 8.230 nan 0.000 0.432 71 E N -1.116 118.977 120.200 -0.177 0.000 2.085 71 E HA -0.212 4.138 4.350 0.000 0.000 0.194 71 E C 2.155 178.704 176.600 -0.085 0.000 0.994 71 E CA 1.573 57.914 56.400 -0.098 0.000 0.801 71 E CB -0.234 29.546 29.700 0.133 0.000 0.743 71 E HN 0.413 nan 8.360 nan 0.000 0.453 72 V N 1.305 121.206 119.914 -0.021 0.000 2.307 72 V HA -0.259 3.861 4.120 0.000 0.000 0.245 72 V C 2.325 178.391 176.094 -0.047 0.000 1.045 72 V CA 1.824 64.124 62.300 0.000 0.000 1.024 72 V CB -0.687 31.157 31.823 0.035 0.000 0.651 72 V HN 0.325 nan 8.190 nan 0.000 0.449 73 A N -0.342 122.461 122.820 -0.029 0.000 1.933 73 A HA -0.141 4.179 4.320 0.000 0.000 0.218 73 A C 2.214 179.770 177.584 -0.046 0.000 1.175 73 A CA 1.690 53.755 52.037 0.046 0.000 0.628 73 A CB -0.493 18.591 19.000 0.139 0.000 0.814 73 A HN 0.509 nan 8.150 nan 0.000 0.444 74 L N -0.987 120.085 121.223 -0.252 0.000 2.056 74 L HA -0.136 4.204 4.340 0.000 0.000 0.207 74 L C 2.936 179.679 176.870 -0.212 0.000 1.078 74 L CA 1.492 56.123 54.840 -0.347 0.000 0.749 74 L CB -0.469 41.057 42.059 -0.888 0.000 0.901 74 L HN 0.502 nan 8.230 nan 0.000 0.433 75 S N -0.715 114.883 115.700 -0.170 0.000 2.355 75 S HA -0.204 4.266 4.470 0.000 0.000 0.222 75 S C 2.184 176.751 174.600 -0.055 0.000 1.031 75 S CA 1.502 59.733 58.200 0.052 0.000 0.993 75 S CB -0.349 62.940 63.200 0.148 0.000 0.859 75 S HN 0.514 nan 8.310 nan 0.000 0.453 76 C N 1.690 120.876 119.300 -0.189 0.000 2.411 76 C HA 0.042 4.502 4.460 0.000 0.000 0.279 76 C C 1.407 176.069 174.990 -0.547 0.000 1.288 76 C CA 0.115 58.887 59.018 -0.410 0.000 1.764 76 C CB -1.420 25.934 27.740 -0.643 0.000 1.974 76 C HN 0.600 nan 8.230 nan 0.000 0.498 80 L N 1.511 122.691 121.223 -0.071 0.000 2.329 80 L HA 0.409 4.749 4.340 0.000 0.000 0.279 80 L C 1.046 177.862 176.870 -0.089 0.000 1.014 80 L CA -0.592 54.222 54.840 -0.042 0.000 0.814 80 L CB 1.951 43.988 42.059 -0.037 0.000 1.257 80 L HN 0.362 nan 8.230 nan 0.000 0.424 81 D N 1.731 122.103 120.400 -0.047 0.000 2.213 81 D HA 0.070 4.710 4.640 0.000 0.000 0.205 81 D C -0.077 176.196 176.300 -0.046 0.000 0.961 81 D CA 1.199 55.169 54.000 -0.050 0.000 0.853 81 D CB 0.830 41.611 40.800 -0.033 0.000 0.967 81 D HN 0.103 nan 8.370 nan 0.000 0.496 82 L N 0.409 121.612 121.223 -0.034 0.000 2.513 82 L HA 0.313 4.653 4.340 0.000 0.000 0.261 82 L C -1.607 175.260 176.870 -0.006 0.000 0.945 82 L CA -0.709 54.119 54.840 -0.020 0.000 0.848 82 L CB 2.467 44.516 42.059 -0.017 0.000 1.334 82 L HN -0.361 nan 8.230 nan 0.000 0.407 83 V N 5.712 125.623 119.914 -0.005 0.000 2.417 83 V HA 0.552 4.672 4.120 0.000 0.000 0.291 83 V C -0.113 176.014 176.094 0.055 0.000 1.024 83 V CA -0.361 61.949 62.300 0.016 0.000 0.861 83 V CB 1.590 33.392 31.823 -0.035 0.000 0.985 83 V HN 0.594 nan 8.190 nan 0.000 0.436 84 I N 6.091 126.739 120.570 0.130 0.000 2.378 84 I HA 0.546 4.716 4.170 0.000 0.000 0.291 84 I C -0.344 175.931 176.117 0.263 0.000 0.992 84 I CA -0.216 61.193 61.300 0.181 0.000 1.154 84 I CB 1.496 39.655 38.000 0.265 0.000 1.315 84 I HN 0.438 nan 8.210 nan 0.000 0.448 88 G N -0.803 108.136 108.800 0.232 0.000 2.797 88 G HA2 -0.204 3.756 3.960 0.000 0.000 0.195 88 G HA3 -0.204 3.756 3.960 0.000 0.000 0.195 88 G C 0.707 175.680 174.900 0.121 0.000 1.026 88 G CA 0.341 45.573 45.100 0.219 0.000 0.759 88 G HN 0.526 nan 8.290 nan 0.000 0.475 89 T N 1.736 116.349 114.554 0.097 0.000 2.833 89 T HA -0.065 4.285 4.350 0.000 0.000 0.269 89 T C 2.081 176.818 174.700 0.061 0.000 1.054 89 T CA 1.607 63.739 62.100 0.052 0.000 1.135 89 T CB -0.201 68.687 68.868 0.032 0.000 0.869 89 T HN 0.377 nan 8.240 nan 0.000 0.466 90 N N 1.056 119.811 118.700 0.092 0.000 2.415 90 N HA -0.001 4.739 4.740 0.000 0.000 0.176 90 N C 1.140 176.754 175.510 0.172 0.000 1.042 90 N CA 0.663 53.786 53.050 0.122 0.000 0.902 90 N CB -0.167 38.391 38.487 0.118 0.000 0.986 90 N HN 0.405 nan 8.380 nan 0.000 0.447 91 D N 0.971 121.451 120.400 0.132 0.000 2.263 91 D HA -0.070 4.570 4.640 0.000 0.000 0.208 91 D C 1.706 178.061 176.300 0.093 0.000 0.971 91 D CA 0.530 54.597 54.000 0.113 0.000 0.867 91 D CB -0.117 40.779 40.800 0.159 0.000 0.929 91 D HN 0.517 nan 8.370 nan 0.000 0.492 92 I N -2.471 118.145 120.570 0.078 0.000 3.812 92 I HA 0.158 4.328 4.170 0.000 0.000 0.320 92 I C 0.079 176.215 176.117 0.031 0.000 1.276 92 I CA -0.391 60.932 61.300 0.039 0.000 1.164 92 I CB -0.057 37.953 38.000 0.017 0.000 1.009 92 I HN -0.295 nan 8.210 nan 0.000 0.431 93 K N 2.207 122.643 120.400 0.061 0.000 2.319 93 K HA 0.158 4.478 4.320 0.000 0.000 0.265 93 K C -1.475 175.102 176.600 -0.039 0.000 1.000 93 K CA -1.180 55.114 56.287 0.013 0.000 0.943 93 K CB 0.445 32.955 32.500 0.017 0.000 0.950 93 K HN -0.113 nan 8.250 nan 0.000 0.485 94 P HA -0.229 nan 4.420 nan 0.000 0.216 94 P C 1.255 178.481 177.300 -0.123 0.000 1.150 94 P CA 0.807 63.864 63.100 -0.073 0.000 0.843 94 P CB 0.183 31.846 31.700 -0.061 0.000 0.787 95 V N -0.506 119.277 119.914 -0.217 0.000 2.626 95 V HA -0.186 3.934 4.120 0.000 0.000 0.252 95 V C 1.457 177.317 176.094 -0.389 0.000 1.067 95 V CA 1.872 63.979 62.300 -0.321 0.000 1.081 95 V CB -1.100 30.469 31.823 -0.423 0.000 0.686 95 V HN 0.228 nan 8.190 nan 0.000 0.468 96 H N -0.367 118.643 119.070 -0.099 0.000 2.517 96 H HA 0.413 4.969 4.556 -0.000 0.000 0.282 96 H C 1.660 176.860 175.328 -0.214 0.000 1.023 96 H CA 0.647 56.576 56.048 -0.199 0.000 1.169 96 H CB 0.468 30.099 29.762 -0.219 0.000 1.454 96 H HN 0.566 nan 8.280 nan 0.000 0.556 97 G N -0.351 108.410 108.800 -0.065 0.000 2.253 97 G HA2 -0.234 3.726 3.960 0.000 0.000 0.209 97 G HA3 -0.234 3.726 3.960 0.000 0.000 0.209 97 G C 1.218 176.094 174.900 -0.040 0.000 0.997 97 G CA 0.103 45.168 45.100 -0.059 0.000 0.640 97 G HN 0.734 nan 8.290 nan 0.000 0.496 98 G N -0.398 108.385 108.800 -0.030 0.000 2.166 98 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 98 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 98 G C 0.263 175.155 174.900 -0.015 0.000 0.986 98 G CA 1.581 46.668 45.100 -0.020 0.000 0.683 98 G HN 1.016 nan 8.290 nan 0.000 0.527 99 R N -1.581 118.911 120.500 -0.013 0.000 2.836 99 R HA 0.679 5.019 4.340 0.000 0.000 0.269 99 R C 1.180 177.482 176.300 0.003 0.000 1.010 99 R CA -0.358 55.737 56.100 -0.009 0.000 0.930 99 R CB 1.099 31.393 30.300 -0.010 0.000 1.218 99 R HN 0.341 nan 8.270 nan 0.000 0.473 100 A N 0.929 123.751 122.820 0.004 0.000 2.066 100 A HA -0.087 4.233 4.320 0.000 0.000 0.218 100 A C 1.447 179.065 177.584 0.056 0.000 1.157 100 A CA 1.212 53.258 52.037 0.017 0.000 0.670 100 A CB -0.201 18.789 19.000 -0.017 0.000 0.804 100 A HN 0.787 nan 8.150 nan 0.000 0.453 101 E N 0.396 120.622 120.200 0.043 0.000 2.070 101 E HA -0.163 4.187 4.350 0.000 0.000 0.197 101 E C 2.213 178.872 176.600 0.098 0.000 1.004 101 E CA 1.603 58.040 56.400 0.061 0.000 0.805 101 E CB -0.446 29.276 29.700 0.038 0.000 0.744 101 E HN 0.596 nan 8.360 nan 0.000 0.451 102 A N 0.684 123.549 122.820 0.076 0.000 1.933 102 A HA -0.102 4.218 4.320 0.000 0.000 0.218 102 A C 2.331 180.083 177.584 0.280 0.000 1.175 102 A CA 1.864 53.974 52.037 0.121 0.000 0.628 102 A CB -0.766 18.144 19.000 -0.151 0.000 0.814 102 A HN 0.297 nan 8.150 nan 0.000 0.444 103 A N -0.872 122.085 122.820 0.229 0.000 1.873 103 A HA 0.014 4.334 4.320 0.000 0.000 0.215 103 A C 2.317 180.101 177.584 0.333 0.000 1.186 103 A CA 1.686 53.906 52.037 0.306 0.000 0.616 103 A CB -1.024 18.148 19.000 0.287 0.000 0.823 103 A HN 0.746 nan 8.150 nan 0.000 0.442 104 V N -0.106 119.997 119.914 0.315 0.000 2.453 104 V HA -0.150 3.970 4.120 0.000 0.000 0.247 104 V C 2.519 178.693 176.094 0.134 0.000 1.048 104 V CA 2.651 65.109 62.300 0.263 0.000 1.049 104 V CB -0.419 31.552 31.823 0.245 0.000 0.672 104 V HN 0.553 nan 8.190 nan 0.000 0.457 105 S N 0.262 116.047 115.700 0.142 0.000 2.368 105 S HA 0.018 4.488 4.470 0.000 0.000 0.225 105 S C 1.231 175.875 174.600 0.074 0.000 1.030 105 S CA 0.811 59.075 58.200 0.108 0.000 0.999 105 S CB -0.674 62.610 63.200 0.139 0.000 0.844 105 S HN 0.793 nan 8.310 nan 0.000 0.459 109 R N 1.615 122.103 120.500 -0.020 0.000 2.081 109 R HA 0.110 4.450 4.340 0.000 0.000 0.235 109 R C 1.903 178.182 176.300 -0.036 0.000 1.131 109 R CA 1.930 58.013 56.100 -0.029 0.000 0.960 109 R CB -0.696 29.571 30.300 -0.055 0.000 0.856 109 R HN 0.396 nan 8.270 nan 0.000 0.436 110 L N -0.340 120.854 121.223 -0.049 0.000 2.093 110 L HA -0.039 4.301 4.340 0.000 0.000 0.208 110 L C 2.474 179.306 176.870 -0.064 0.000 1.085 110 L CA 1.254 56.055 54.840 -0.065 0.000 0.755 110 L CB -0.707 41.319 42.059 -0.055 0.000 0.904 110 L HN 0.305 nan 8.230 nan 0.000 0.435 111 A N -0.193 122.599 122.820 -0.046 0.000 1.877 111 A HA -0.257 4.063 4.320 0.000 0.000 0.216 111 A C 2.227 179.820 177.584 0.015 0.000 1.186 111 A CA 1.598 53.614 52.037 -0.036 0.000 0.620 111 A CB -0.494 18.526 19.000 0.033 0.000 0.822 111 A HN 0.459 nan 8.150 nan 0.000 0.443 112 Q N -0.565 119.253 119.800 0.030 0.000 2.096 112 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 112 Q C 2.040 178.063 176.000 0.039 0.000 0.982 112 Q CA 1.587 57.416 55.803 0.043 0.000 0.850 112 Q CB -0.350 28.404 28.738 0.027 0.000 0.901 112 Q HN 0.747 nan 8.270 nan 0.000 0.422 113 I N -0.101 120.478 120.570 0.014 0.000 2.179 113 I HA -0.277 3.893 4.170 0.000 0.000 0.242 113 I C 2.175 178.321 176.117 0.049 0.000 1.088 113 I CA 0.917 62.233 61.300 0.026 0.000 1.357 113 I CB -0.263 37.727 38.000 -0.017 0.000 1.051 113 I HN 0.056 nan 8.210 nan 0.000 0.409 114 V N 0.723 120.643 119.914 0.010 0.000 2.343 114 V HA -0.285 3.835 4.120 0.000 0.000 0.247 114 V C 2.309 178.518 176.094 0.191 0.000 1.051 114 V CA 1.969 64.307 62.300 0.064 0.000 1.036 114 V CB -0.713 31.085 31.823 -0.041 0.000 0.654 114 V HN 0.449 nan 8.190 nan 0.000 0.451 115 E N 0.394 120.675 120.200 0.134 0.000 2.077 115 E HA -0.173 4.177 4.350 0.000 0.000 0.193 115 E C 2.072 178.785 176.600 0.189 0.000 0.989 115 E CA 1.841 58.347 56.400 0.176 0.000 0.800 115 E CB -0.200 29.596 29.700 0.159 0.000 0.746 115 E HN 0.786 nan 8.360 nan 0.000 0.452 116 T N -1.931 112.699 114.554 0.128 0.000 3.054 116 T HA 0.115 4.465 4.350 0.000 0.000 0.255 116 T C 0.264 174.958 174.700 -0.010 0.000 1.035 116 T CA -0.562 61.577 62.100 0.065 0.000 0.941 116 T CB -0.256 68.630 68.868 0.031 0.000 1.026 116 T HN -0.046 nan 8.240 nan 0.000 0.533 117 F N 2.665 122.463 119.950 -0.254 0.000 2.553 117 F HA 0.340 4.867 4.527 -0.000 0.000 0.356 117 F C 0.476 175.920 175.800 -0.593 0.000 1.142 117 F CA -1.344 56.344 58.000 -0.519 0.000 1.322 117 F CB 0.431 38.915 39.000 -0.859 0.000 1.126 117 F HN 0.044 nan 8.300 nan 0.000 0.599 118 I N 7.114 127.095 120.570 -0.982 0.000 2.278 118 I HA -0.010 4.160 4.170 0.000 0.000 0.300 118 I C -0.470 175.427 176.117 -0.367 0.000 1.174 118 I CA -0.248 60.719 61.300 -0.556 0.000 1.347 118 I CB -1.823 35.887 38.000 -0.484 0.000 1.473 118 I HN 0.395 nan 8.210 nan 0.000 0.595 119 Y N 4.786 125.145 120.300 0.097 0.000 2.300 119 Y HA 0.272 4.822 4.550 0.000 0.000 0.328 119 Y C 0.899 176.844 175.900 0.074 0.000 1.270 119 Y CA -0.307 57.894 58.100 0.168 0.000 1.352 119 Y CB 0.818 39.371 38.460 0.157 0.000 1.286 119 Y HN 0.294 nan 8.280 nan 0.000 0.536 120 K N 4.083 124.640 120.400 0.261 0.000 2.449 120 K HA 0.344 4.664 4.320 0.000 0.000 0.257 120 K C -2.567 174.108 176.600 0.124 0.000 0.989 120 K CA -1.855 54.517 56.287 0.142 0.000 0.916 120 K CB 1.028 33.588 32.500 0.099 0.000 1.136 120 K HN 0.414 nan 8.250 nan 0.000 0.439 121 P HA 0.210 nan 4.420 nan 0.000 0.276 121 P C 0.215 177.590 177.300 0.125 0.000 1.252 121 P CA -0.614 62.536 63.100 0.085 0.000 0.802 121 P CB 0.983 32.715 31.700 0.053 0.000 1.035 122 R N 0.933 121.497 120.500 0.106 0.000 2.152 122 R HA -0.097 4.243 4.340 0.000 0.000 0.232 122 R C 1.745 178.132 176.300 0.146 0.000 1.117 122 R CA 1.149 57.331 56.100 0.137 0.000 0.981 122 R CB -0.481 29.866 30.300 0.079 0.000 0.870 122 R HN 0.665 nan 8.270 nan 0.000 0.451 123 E N 0.385 120.638 120.200 0.088 0.000 2.482 123 E HA -0.013 4.337 4.350 0.000 0.000 0.196 123 E C 0.277 176.892 176.600 0.026 0.000 1.047 123 E CA 0.428 56.864 56.400 0.060 0.000 0.869 123 E CB -0.009 29.714 29.700 0.038 0.000 0.836 123 E HN 0.049 nan 8.360 nan 0.000 0.520 124 A N 2.016 124.841 122.820 0.008 0.000 3.029 124 A HA 0.301 4.621 4.320 0.000 0.000 0.251 124 A C 0.166 177.530 177.584 -0.366 0.000 1.749 124 A CA -0.363 51.604 52.037 -0.116 0.000 1.386 124 A CB -0.599 18.346 19.000 -0.090 0.000 1.043 124 A HN 0.064 nan 8.150 nan 0.000 0.638 125 V N 2.561 122.347 119.914 -0.213 0.000 2.432 125 V HA 0.205 4.325 4.120 0.000 0.000 0.271 125 V C -1.949 174.015 176.094 -0.217 0.000 1.046 125 V CA -1.262 60.892 62.300 -0.244 0.000 0.945 125 V CB 0.849 32.700 31.823 0.045 0.000 0.992 125 V HN 0.533 nan 8.190 nan 0.000 0.471 126 P HA 0.299 nan 4.420 nan 0.000 0.274 126 P C -0.343 176.929 177.300 -0.046 0.000 1.237 126 P CA -0.595 62.412 63.100 -0.154 0.000 0.793 126 P CB 0.749 32.352 31.700 -0.161 0.000 0.977 127 K N 0.490 120.887 120.400 -0.005 0.000 2.138 127 K HA 0.452 4.772 4.320 0.000 0.000 0.251 127 K C -0.467 176.143 176.600 0.017 0.000 1.015 127 K CA -0.396 55.930 56.287 0.065 0.000 0.917 127 K CB 0.131 32.694 32.500 0.106 0.000 1.021 127 K HN 0.252 nan 8.250 nan 0.000 0.485 128 L N 2.423 123.670 121.223 0.041 0.000 2.409 128 L HA 0.412 4.752 4.340 0.000 0.000 0.272 128 L C -1.936 175.004 176.870 0.116 0.000 0.980 128 L CA -0.765 54.039 54.840 -0.061 0.000 0.826 128 L CB 1.624 43.417 42.059 -0.444 0.000 1.268 128 L HN 0.429 nan 8.230 nan 0.000 0.407 129 L N 6.422 127.703 121.223 0.096 0.000 2.316 129 L HA 0.600 4.940 4.340 0.000 0.000 0.280 129 L C -0.969 175.972 176.870 0.119 0.000 1.006 129 L CA -0.096 54.829 54.840 0.142 0.000 0.836 129 L CB 1.061 43.163 42.059 0.072 0.000 1.221 129 L HN 0.554 nan 8.230 nan 0.000 0.418 130 I N 5.755 126.428 120.570 0.172 0.000 2.371 130 I HA 0.330 4.500 4.170 0.000 0.000 0.290 130 I C -0.534 175.717 176.117 0.223 0.000 1.028 130 I CA -0.529 60.875 61.300 0.173 0.000 1.345 130 I CB 1.330 39.436 38.000 0.177 0.000 1.407 130 I HN 0.280 nan 8.210 nan 0.000 0.501 131 V N 6.340 126.364 119.914 0.183 0.000 2.409 131 V HA 0.479 4.599 4.120 0.000 0.000 0.291 131 V C 0.407 176.687 176.094 0.309 0.000 1.020 131 V CA -0.785 61.587 62.300 0.120 0.000 0.848 131 V CB 1.529 33.341 31.823 -0.017 0.000 0.990 131 V HN 0.828 nan 8.190 nan 0.000 0.430 132 A N 8.348 131.363 122.820 0.325 0.000 2.409 132 A HA 0.665 4.985 4.320 0.000 0.000 0.267 132 A C -2.084 175.543 177.584 0.073 0.000 1.127 132 A CA -1.195 50.997 52.037 0.258 0.000 0.795 132 A CB -0.013 19.121 19.000 0.222 0.000 1.061 132 A HN 0.615 nan 8.150 nan 0.000 0.502 133 P HA 0.266 nan 4.420 nan 0.000 0.272 133 P C -2.746 174.547 177.300 -0.011 0.000 1.230 133 P CA -1.448 61.670 63.100 0.029 0.000 0.788 133 P CB -0.358 31.377 31.700 0.058 0.000 0.949 134 P HA 0.198 nan 4.420 nan 0.000 0.268 134 P C -2.251 175.036 177.300 -0.023 0.000 1.205 134 P CA -0.820 62.268 63.100 -0.020 0.000 0.771 134 P CB -1.222 30.475 31.700 -0.005 0.000 0.858 135 P HA 0.060 nan 4.420 nan 0.000 0.272 135 P C -0.296 176.988 177.300 -0.028 0.000 1.230 135 P CA -0.203 62.876 63.100 -0.034 0.000 0.788 135 P CB 0.328 32.007 31.700 -0.035 0.000 0.949 136 C N 0.986 120.267 119.300 -0.031 0.000 2.689 136 C HA 0.381 4.841 4.460 0.000 0.000 0.409 136 C C 0.875 175.853 174.990 -0.021 0.000 1.293 136 C CA -0.092 58.908 59.018 -0.031 0.000 2.136 136 C CB -0.565 27.155 27.740 -0.033 0.000 2.719 136 C HN 0.456 nan 8.230 nan 0.000 0.644 137 V N -0.107 119.798 119.914 -0.015 0.000 3.074 137 V HA 0.888 5.008 4.120 0.000 0.000 0.314 137 V C 0.098 176.189 176.094 -0.005 0.000 1.117 137 V CA -0.939 61.356 62.300 -0.008 0.000 1.014 137 V CB 1.228 33.050 31.823 -0.002 0.000 1.057 137 V HN 1.219 nan 8.190 nan 0.000 0.438 138 A N 1.736 124.554 122.820 -0.003 0.000 2.540 138 A HA 0.533 4.853 4.320 0.000 0.000 0.264 138 A C 0.959 178.545 177.584 0.005 0.000 1.080 138 A CA 0.747 52.783 52.037 -0.000 0.000 0.776 138 A CB -1.078 17.922 19.000 0.000 0.000 1.011 138 A HN 1.970 nan 8.150 nan 0.000 0.514 139 G N 2.549 111.353 108.800 0.006 0.000 2.553 139 G HA2 0.431 4.391 3.960 0.000 0.000 0.278 139 G HA3 0.431 4.391 3.960 0.000 0.000 0.278 139 G C -0.923 173.985 174.900 0.013 0.000 1.349 139 G CA -0.315 44.793 45.100 0.013 0.000 1.037 139 G HN 0.509 nan 8.290 nan 0.000 0.508 140 P HA 0.012 nan 4.420 nan 0.000 0.229 140 P C 1.436 178.742 177.300 0.011 0.000 1.160 140 P CA 1.276 64.384 63.100 0.015 0.000 0.777 140 P CB 0.116 31.827 31.700 0.018 0.000 0.814 141 G N -0.901 107.905 108.800 0.010 0.000 2.985 141 G HA2 0.266 4.226 3.960 0.000 0.000 0.209 141 G HA3 0.266 4.226 3.960 0.000 0.000 0.209 141 G C 1.192 176.095 174.900 0.005 0.000 1.165 141 G CA 0.471 45.575 45.100 0.007 0.000 0.776 141 G HN 0.412 nan 8.290 nan 0.000 0.541 142 G N -0.735 108.068 108.800 0.005 0.000 2.217 142 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 142 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 142 G C 0.028 174.928 174.900 0.001 0.000 0.990 142 G CA 0.367 45.468 45.100 0.002 0.000 0.627 142 G HN 0.576 nan 8.290 nan 0.000 0.522 143 E N 0.518 120.719 120.200 0.001 0.000 2.343 143 E HA 0.581 4.931 4.350 0.000 0.000 0.270 143 E C -2.657 173.943 176.600 0.000 0.000 0.895 143 E CA -2.050 54.349 56.400 -0.001 0.000 0.767 143 E CB 2.627 32.326 29.700 -0.002 0.000 1.248 143 E HN 0.096 nan 8.360 nan 0.000 0.440 144 P HA 0.076 nan 4.420 nan 0.000 0.272 144 P C -1.025 176.274 177.300 -0.000 0.000 1.223 144 P CA -0.241 62.855 63.100 -0.006 0.000 0.784 144 P CB 0.528 32.218 31.700 -0.018 0.000 0.923 145 A N 2.147 124.971 122.820 0.007 0.000 2.555 145 A HA 0.367 4.687 4.320 0.000 0.000 0.233 145 A C 1.517 179.107 177.584 0.011 0.000 1.060 145 A CA 0.825 52.874 52.037 0.020 0.000 0.759 145 A CB -1.511 17.519 19.000 0.050 0.000 0.995 145 A HN 0.929 nan 8.150 nan 0.000 0.506 146 G N 0.298 109.107 108.800 0.015 0.000 2.148 146 G HA2 0.156 4.116 3.960 0.000 0.000 0.254 146 G HA3 0.156 4.116 3.960 0.000 0.000 0.254 146 G C 1.679 176.576 174.900 -0.004 0.000 0.981 146 G CA 0.994 46.099 45.100 0.008 0.000 0.670 146 G HN 2.860 nan 8.290 nan 0.000 0.528 147 G N -1.169 107.628 108.800 -0.005 0.000 2.166 147 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 147 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 147 G C 0.517 175.410 174.900 -0.013 0.000 0.986 147 G CA 1.139 46.232 45.100 -0.011 0.000 0.683 147 G HN 1.071 nan 8.290 nan 0.000 0.527 148 R N 0.164 120.658 120.500 -0.011 0.000 2.643 148 R HA 0.377 4.717 4.340 0.000 0.000 0.270 148 R C -0.209 176.082 176.300 -0.014 0.000 1.061 148 R CA 0.076 56.169 56.100 -0.012 0.000 1.107 148 R CB 0.441 30.732 30.300 -0.015 0.000 0.999 148 R HN 0.334 nan 8.270 nan 0.000 0.460 149 D N 1.575 121.966 120.400 -0.015 0.000 2.274 149 D HA 0.127 4.767 4.640 0.000 0.000 0.239 149 D C 0.966 177.254 176.300 -0.019 0.000 1.104 149 D CA -0.310 53.680 54.000 -0.016 0.000 0.840 149 D CB 0.845 41.635 40.800 -0.016 0.000 1.100 149 D HN 0.411 nan 8.370 nan 0.000 0.477 150 I N 2.689 123.247 120.570 -0.019 0.000 2.127 150 I HA -0.219 3.951 4.170 0.000 0.000 0.241 150 I C 2.223 178.326 176.117 -0.025 0.000 1.075 150 I CA 1.069 62.356 61.300 -0.021 0.000 1.334 150 I CB -0.193 37.796 38.000 -0.017 0.000 1.040 150 I HN 0.640 nan 8.210 nan 0.000 0.405 151 E N 0.518 120.704 120.200 -0.022 0.000 2.097 151 E HA -0.284 4.066 4.350 0.000 0.000 0.196 151 E C 2.240 178.823 176.600 -0.030 0.000 1.000 151 E CA 1.313 57.699 56.400 -0.024 0.000 0.804 151 E CB 0.092 29.780 29.700 -0.020 0.000 0.740 151 E HN 0.422 nan 8.360 nan 0.000 0.454 152 Q N 0.641 120.424 119.800 -0.027 0.000 2.119 152 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 152 Q C 1.655 177.629 176.000 -0.044 0.000 0.972 152 Q CA 1.022 56.807 55.803 -0.031 0.000 0.847 152 Q CB -0.493 28.232 28.738 -0.022 0.000 0.903 152 Q HN 0.292 nan 8.270 nan 0.000 0.433 156 L N 0.843 121.928 121.223 -0.230 0.000 2.046 156 L HA -0.075 4.265 4.340 0.000 0.000 0.208 156 L C 2.620 179.200 176.870 -0.482 0.000 1.077 156 L CA 1.965 56.499 54.840 -0.510 0.000 0.747 156 L CB -0.520 41.166 42.059 -0.621 0.000 0.896 156 L HN 0.266 nan 8.230 nan 0.000 0.432 157 A N 0.846 123.542 122.820 -0.207 0.000 1.851 157 A HA -0.129 4.191 4.320 0.000 0.000 0.216 157 A C 0.079 177.563 177.584 -0.168 0.000 1.195 157 A CA 1.899 53.929 52.037 -0.013 0.000 0.622 157 A CB -1.916 17.132 19.000 0.081 0.000 0.831 157 A HN 0.309 nan 8.150 nan 0.000 0.444 158 P HA -0.113 nan 4.420 nan 0.000 0.217 158 P C 1.575 178.780 177.300 -0.159 0.000 1.150 158 P CA 0.974 63.981 63.100 -0.155 0.000 0.832 158 P CB -0.184 31.462 31.700 -0.090 0.000 0.787 159 L N -2.155 119.005 121.223 -0.106 0.000 2.072 159 L HA -0.148 4.192 4.340 0.000 0.000 0.205 159 L C 2.908 179.819 176.870 0.070 0.000 1.079 159 L CA 1.354 56.185 54.840 -0.015 0.000 0.752 159 L CB -1.124 40.953 42.059 0.029 0.000 0.906 159 L HN -0.101 nan 8.230 nan 0.000 0.436 160 Y N 0.046 120.244 120.300 -0.170 0.000 2.224 160 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 160 Y C 2.772 178.377 175.900 -0.491 0.000 1.146 160 Y CA 0.863 58.851 58.100 -0.186 0.000 1.182 160 Y CB -0.775 37.696 38.460 0.018 0.000 0.983 160 Y HN 0.133 nan 8.280 nan 0.000 0.524 161 R N 0.805 120.825 120.500 -0.799 0.000 2.073 161 R HA -0.178 4.162 4.340 0.000 0.000 0.234 161 R C 2.117 178.224 176.300 -0.321 0.000 1.134 161 R CA 1.784 57.329 56.100 -0.925 0.000 0.952 161 R CB -0.058 29.722 30.300 -0.867 0.000 0.850 161 R HN 0.262 nan 8.270 nan 0.000 0.433 162 K N 0.309 120.588 120.400 -0.202 0.000 2.057 162 K HA -0.182 4.138 4.320 0.000 0.000 0.207 162 K C 2.117 178.680 176.600 -0.061 0.000 1.049 162 K CA 1.365 57.593 56.287 -0.098 0.000 0.931 162 K CB -0.317 32.144 32.500 -0.066 0.000 0.714 162 K HN 0.105 nan 8.250 nan 0.000 0.440 163 L N 1.312 122.510 121.223 -0.042 0.000 1.989 163 L HA -0.180 4.160 4.340 0.000 0.000 0.211 163 L C 2.276 179.144 176.870 -0.003 0.000 1.071 163 L CA 2.017 56.851 54.840 -0.010 0.000 0.749 163 L CB -0.799 41.264 42.059 0.007 0.000 0.890 163 L HN 0.158 nan 8.230 nan 0.000 0.431 164 A N -0.484 122.340 122.820 0.008 0.000 1.908 164 A HA -0.178 4.142 4.320 0.000 0.000 0.218 164 A C 2.455 180.040 177.584 0.000 0.000 1.181 164 A CA 2.197 54.273 52.037 0.065 0.000 0.627 164 A CB -1.310 17.785 19.000 0.157 0.000 0.818 164 A HN 0.625 nan 8.150 nan 0.000 0.445 165 A N -0.560 122.245 122.820 -0.025 0.000 1.902 165 A HA -0.198 4.122 4.320 0.000 0.000 0.217 165 A C 2.072 179.620 177.584 -0.060 0.000 1.181 165 A CA 1.814 53.825 52.037 -0.043 0.000 0.623 165 A CB -0.556 18.422 19.000 -0.038 0.000 0.818 165 A HN 0.683 nan 8.150 nan 0.000 0.443 166 E N -0.124 120.046 120.200 -0.050 0.000 2.077 166 E HA -0.141 4.209 4.350 0.000 0.000 0.193 166 E C 1.595 178.149 176.600 -0.077 0.000 0.989 166 E CA 1.133 57.503 56.400 -0.050 0.000 0.800 166 E CB -0.153 29.529 29.700 -0.031 0.000 0.746 166 E HN 0.639 nan 8.360 nan 0.000 0.452 167 L N -0.524 120.641 121.223 -0.096 0.000 2.591 167 L HA 0.199 4.539 4.340 0.000 0.000 0.228 167 L C 1.264 177.878 176.870 -0.426 0.000 1.133 167 L CA 0.362 55.094 54.840 -0.179 0.000 0.880 167 L CB 0.158 42.183 42.059 -0.056 0.000 1.033 167 L HN 0.350 nan 8.230 nan 0.000 0.450 168 G N 0.251 108.860 108.800 -0.318 0.000 2.198 168 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 168 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 168 G C 0.078 174.687 174.900 -0.484 0.000 1.042 168 G CA -0.007 44.886 45.100 -0.346 0.000 0.791 168 G HN 0.402 nan 8.290 nan 0.000 0.502 169 H N -0.724 118.273 119.070 -0.122 0.000 2.810 169 H HA 0.565 5.121 4.556 0.000 0.000 0.316 169 H C 0.368 175.560 175.328 -0.228 0.000 1.426 169 H CA -0.508 55.445 56.048 -0.159 0.000 1.413 169 H CB 0.916 30.673 29.762 -0.008 0.000 1.874 169 H HN 0.380 nan 8.280 nan 0.000 0.737 170 H N -0.164 119.056 119.070 0.250 0.000 2.525 170 H HA 0.248 4.804 4.556 0.000 0.000 0.340 170 H C -0.865 174.628 175.328 0.275 0.000 1.168 170 H CA -0.299 55.874 56.048 0.207 0.000 1.247 170 H CB 1.825 31.669 29.762 0.137 0.000 1.568 170 H HN 0.290 nan 8.280 nan 0.000 0.536 171 F N 2.046 122.140 119.950 0.240 0.000 2.565 171 F HA 0.438 4.965 4.527 0.000 0.000 0.313 171 F C -1.982 173.968 175.800 0.251 0.000 1.091 171 F CA -1.261 56.859 58.000 0.199 0.000 0.915 171 F CB 1.481 40.565 39.000 0.140 0.000 1.208 171 F HN 0.373 nan 8.300 nan 0.000 0.453 172 F N 4.808 124.124 119.950 -1.057 0.000 2.569 172 F HA 0.372 4.899 4.527 0.000 0.000 0.312 172 F C -1.309 173.728 175.800 -1.272 0.000 1.109 172 F CA -0.715 56.701 58.000 -0.973 0.000 0.919 172 F CB 1.276 40.013 39.000 -0.438 0.000 1.211 172 F HN 0.467 nan 8.300 nan 0.000 0.446 173 D N 4.301 123.783 120.400 -1.529 0.000 2.396 173 D HA 0.411 5.051 4.640 0.000 0.000 0.225 173 D C 0.663 176.515 176.300 -0.746 0.000 1.121 173 D CA 0.189 53.712 54.000 -0.796 0.000 0.853 173 D CB 1.680 42.279 40.800 -0.335 0.000 1.043 173 D HN 0.683 nan 8.370 nan 0.000 0.500 174 A N 3.152 125.796 122.820 -0.292 0.000 2.067 174 A HA 0.031 4.351 4.320 0.000 0.000 0.219 174 A C 2.030 179.557 177.584 -0.095 0.000 1.158 174 A CA 1.295 53.283 52.037 -0.082 0.000 0.661 174 A CB -0.539 18.433 19.000 -0.046 0.000 0.801 174 A HN 0.617 nan 8.150 nan 0.000 0.452 175 G N 0.138 108.868 108.800 -0.117 0.000 2.535 175 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 175 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 175 G C 1.691 176.534 174.900 -0.095 0.000 1.122 175 G CA 1.400 46.451 45.100 -0.082 0.000 0.769 175 G HN 0.821 nan 8.290 nan 0.000 0.549 176 S N -0.182 115.417 115.700 -0.169 0.000 2.489 176 S HA 0.029 4.499 4.470 0.000 0.000 0.228 176 S C 1.825 176.387 174.600 -0.062 0.000 0.995 176 S CA 1.162 59.276 58.200 -0.143 0.000 0.934 176 S CB 0.187 63.234 63.200 -0.256 0.000 0.771 176 S HN 0.725 nan 8.310 nan 0.000 0.522 177 V N -3.646 116.253 119.914 -0.024 0.000 3.451 177 V HA 0.834 4.954 4.120 0.000 0.000 0.288 177 V C 0.175 176.282 176.094 0.023 0.000 1.502 177 V CA -0.083 62.234 62.300 0.030 0.000 1.026 177 V CB -0.262 31.622 31.823 0.102 0.000 0.840 177 V HN 0.629 nan 8.190 nan 0.000 0.437 178 A N 0.034 122.859 122.820 0.009 0.000 2.574 178 A HA 0.891 5.211 4.320 0.000 0.000 0.297 178 A C -0.562 177.026 177.584 0.006 0.000 1.062 178 A CA -0.097 51.949 52.037 0.015 0.000 0.686 178 A CB 1.842 20.857 19.000 0.025 0.000 1.285 178 A HN 0.404 nan 8.150 nan 0.000 0.403 179 S N 0.236 115.944 115.700 0.014 0.000 2.568 179 S HA 0.806 5.276 4.470 0.000 0.000 0.293 179 S C 0.260 174.875 174.600 0.024 0.000 1.089 179 S CA -0.137 58.069 58.200 0.011 0.000 0.945 179 S CB 1.751 64.955 63.200 0.007 0.000 1.077 179 S HN 1.807 nan 8.310 nan 0.000 0.485 180 A N 1.531 124.362 122.820 0.018 0.000 2.448 180 A HA 0.520 4.840 4.320 0.000 0.000 0.239 180 A C 0.613 178.219 177.584 0.037 0.000 1.080 180 A CA -0.200 51.854 52.037 0.028 0.000 0.779 180 A CB -0.013 18.988 19.000 0.002 0.000 1.026 180 A HN 0.758 nan 8.150 nan 0.000 0.499 181 S N 1.334 117.069 115.700 0.059 0.000 2.548 181 S HA 0.377 4.847 4.470 0.000 0.000 0.277 181 S C -1.297 173.331 174.600 0.046 0.000 1.315 181 S CA -1.193 57.043 58.200 0.060 0.000 1.050 181 S CB 0.576 63.831 63.200 0.091 0.000 0.918 181 S HN 0.514 nan 8.310 nan 0.000 0.497 182 P HA -0.029 nan 4.420 nan 0.000 0.230 182 P C 1.420 178.741 177.300 0.034 0.000 1.158 182 P CA 0.442 63.559 63.100 0.028 0.000 0.769 182 P CB -0.098 31.615 31.700 0.021 0.000 0.807 183 V N 2.031 121.972 119.914 0.046 0.000 2.332 183 V HA -0.193 3.927 4.120 0.000 0.000 0.248 183 V C 1.948 178.076 176.094 0.057 0.000 1.055 183 V CA 2.607 64.937 62.300 0.050 0.000 1.038 183 V CB -0.986 30.872 31.823 0.059 0.000 0.651 183 V HN 0.317 nan 8.190 nan 0.000 0.450 184 D N -2.572 117.872 120.400 0.073 0.000 2.525 184 D HA 0.227 4.867 4.640 0.000 0.000 0.231 184 D C 1.414 177.742 176.300 0.045 0.000 1.216 184 D CA 0.811 54.856 54.000 0.075 0.000 0.813 184 D CB 0.573 41.453 40.800 0.133 0.000 1.108 184 D HN 0.442 nan 8.370 nan 0.000 0.524 185 G N -0.199 108.620 108.800 0.031 0.000 2.176 185 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 185 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 185 G C 0.809 175.692 174.900 -0.029 0.000 0.979 185 G CA 0.550 45.652 45.100 0.004 0.000 0.641 185 G HN 0.421 nan 8.290 nan 0.000 0.530 186 V N -0.738 119.139 119.914 -0.061 0.000 3.177 186 V HA 0.296 4.416 4.120 0.000 0.000 0.219 186 V C 1.205 177.130 176.094 -0.281 0.000 1.344 186 V CA 1.087 63.263 62.300 -0.207 0.000 1.324 186 V CB -0.078 31.539 31.823 -0.343 0.000 1.165 186 V HN 0.441 nan 8.190 nan 0.000 0.510 187 H N -0.186 118.926 119.070 0.070 0.000 2.534 187 H HA 0.650 5.206 4.556 0.000 0.000 0.364 187 H C -0.475 174.918 175.328 0.109 0.000 1.328 187 H CA -0.232 55.874 56.048 0.096 0.000 1.415 187 H CB 0.598 30.416 29.762 0.094 0.000 1.573 187 H HN 0.108 nan 8.280 nan 0.000 0.601 188 L N 1.684 123.083 121.223 0.293 0.000 2.329 188 L HA 0.264 4.604 4.340 0.000 0.000 0.279 188 L C -0.242 176.807 176.870 0.299 0.000 1.014 188 L CA -1.127 53.851 54.840 0.230 0.000 0.814 188 L CB 1.467 43.655 42.059 0.214 0.000 1.257 188 L HN 0.766 nan 8.230 nan 0.000 0.424 189 D N 1.734 122.241 120.400 0.177 0.000 2.384 189 D HA 0.218 4.858 4.640 0.000 0.000 0.244 189 D C 0.979 177.215 176.300 -0.108 0.000 1.251 189 D CA -0.093 53.978 54.000 0.118 0.000 0.961 189 D CB 0.918 41.748 40.800 0.050 0.000 1.116 189 D HN 0.512 nan 8.370 nan 0.000 0.484 190 A N 0.193 122.780 122.820 -0.388 0.000 1.902 190 A HA -0.140 4.180 4.320 0.000 0.000 0.217 190 A C 2.095 179.574 177.584 -0.175 0.000 1.181 190 A CA 2.066 53.709 52.037 -0.656 0.000 0.623 190 A CB -1.222 17.276 19.000 -0.837 0.000 0.818 190 A HN 0.605 nan 8.150 nan 0.000 0.443 191 S N 0.378 116.027 115.700 -0.085 0.000 2.402 191 S HA 0.088 4.558 4.470 0.000 0.000 0.229 191 S C 2.080 176.702 174.600 0.038 0.000 1.021 191 S CA 1.061 59.285 58.200 0.039 0.000 0.974 191 S CB -0.573 62.641 63.200 0.023 0.000 0.800 191 S HN 0.805 nan 8.310 nan 0.000 0.484 192 A N 2.076 124.909 122.820 0.022 0.000 1.898 192 A HA -0.026 4.294 4.320 0.000 0.000 0.216 192 A C 2.384 180.007 177.584 0.066 0.000 1.181 192 A CA 1.905 53.968 52.037 0.043 0.000 0.620 192 A CB -1.508 17.522 19.000 0.051 0.000 0.819 192 A HN 0.512 nan 8.150 nan 0.000 0.442 193 T N 0.427 115.026 114.554 0.075 0.000 2.708 193 T HA -0.021 4.329 4.350 0.000 0.000 0.266 193 T C 2.232 177.019 174.700 0.144 0.000 1.037 193 T CA 1.584 63.769 62.100 0.142 0.000 1.146 193 T CB -0.464 68.495 68.868 0.152 0.000 0.865 193 T HN 0.581 nan 8.240 nan 0.000 0.435 194 A N 1.542 124.423 122.820 0.102 0.000 1.933 194 A HA 0.166 4.486 4.320 0.000 0.000 0.218 194 A C 2.672 180.286 177.584 0.049 0.000 1.175 194 A CA 1.789 53.865 52.037 0.065 0.000 0.628 194 A CB -1.142 17.875 19.000 0.028 0.000 0.814 194 A HN 0.505 nan 8.150 nan 0.000 0.444 195 A N 0.040 122.889 122.820 0.047 0.000 1.948 195 A HA -0.152 4.168 4.320 0.000 0.000 0.220 195 A C 2.102 179.698 177.584 0.021 0.000 1.177 195 A CA 1.694 53.750 52.037 0.031 0.000 0.636 195 A CB -0.632 18.389 19.000 0.035 0.000 0.815 195 A HN 0.533 nan 8.150 nan 0.000 0.449 196 I N -0.563 120.021 120.570 0.022 0.000 2.252 196 I HA -0.158 4.012 4.170 0.000 0.000 0.245 196 I C 2.722 178.788 176.117 -0.085 0.000 1.102 196 I CA 1.000 62.269 61.300 -0.052 0.000 1.385 196 I CB -0.681 37.229 38.000 -0.150 0.000 1.064 196 I HN 0.386 nan 8.210 nan 0.000 0.414 197 G N 0.933 109.776 108.800 0.071 0.000 2.440 197 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 197 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 197 G C 1.833 176.734 174.900 0.002 0.000 1.154 197 G CA 0.564 45.745 45.100 0.134 0.000 0.767 197 G HN 0.298 nan 8.290 nan 0.000 0.552 198 R N 0.401 120.887 120.500 -0.023 0.000 2.066 198 R HA 0.098 4.438 4.340 0.000 0.000 0.232 198 R C 3.035 179.277 176.300 -0.098 0.000 1.131 198 R CA 1.069 57.138 56.100 -0.050 0.000 0.955 198 R CB -0.420 29.860 30.300 -0.032 0.000 0.851 198 R HN 0.337 nan 8.270 nan 0.000 0.432 199 A N 1.277 124.026 122.820 -0.117 0.000 1.972 199 A HA -0.083 4.237 4.320 0.000 0.000 0.219 199 A C 2.112 179.404 177.584 -0.487 0.000 1.169 199 A CA 1.030 52.953 52.037 -0.190 0.000 0.635 199 A CB -0.440 18.543 19.000 -0.027 0.000 0.810 199 A HN 0.178 nan 8.150 nan 0.000 0.446 200 L N -0.937 119.978 121.223 -0.512 0.000 2.376 200 L HA -0.121 4.219 4.340 0.000 0.000 0.219 200 L C 2.931 179.607 176.870 -0.324 0.000 1.133 200 L CA 0.558 55.050 54.840 -0.580 0.000 0.816 200 L CB -0.442 41.356 42.059 -0.435 0.000 0.933 200 L HN 0.458 nan 8.230 nan 0.000 0.449 201 A N 0.383 123.077 122.820 -0.210 0.000 1.902 201 A HA -0.183 4.137 4.320 0.000 0.000 0.217 201 A C 2.573 180.077 177.584 -0.133 0.000 1.181 201 A CA 1.718 53.675 52.037 -0.132 0.000 0.623 201 A CB -0.554 18.391 19.000 -0.091 0.000 0.818 201 A HN 0.387 nan 8.150 nan 0.000 0.443 202 A N 0.387 123.121 122.820 -0.144 0.000 1.845 202 A HA -0.063 4.257 4.320 0.000 0.000 0.215 202 A C 0.467 177.981 177.584 -0.116 0.000 1.195 202 A CA 1.820 53.792 52.037 -0.107 0.000 0.616 202 A CB -1.680 17.272 19.000 -0.080 0.000 0.832 202 A HN 0.497 nan 8.150 nan 0.000 0.443 203 P HA -0.078 nan 4.420 nan 0.000 0.217 203 P C 1.624 178.824 177.300 -0.166 0.000 1.150 203 P CA 1.396 64.410 63.100 -0.144 0.000 0.832 203 P CB -0.277 31.326 31.700 -0.162 0.000 0.787 204 V N 0.792 120.604 119.914 -0.169 0.000 2.295 204 V HA -0.214 3.906 4.120 0.000 0.000 0.246 204 V C 2.863 178.890 176.094 -0.112 0.000 1.049 204 V CA 1.781 63.999 62.300 -0.136 0.000 1.024 204 V CB -1.084 30.676 31.823 -0.106 0.000 0.648 204 V HN 0.053 nan 8.190 nan 0.000 0.447 205 R N -0.062 120.380 120.500 -0.096 0.000 2.091 205 R HA -0.251 4.089 4.340 0.000 0.000 0.238 205 R C 2.170 178.428 176.300 -0.071 0.000 1.136 205 R CA 2.224 58.280 56.100 -0.073 0.000 0.959 205 R CB -0.526 29.737 30.300 -0.062 0.000 0.856 205 R HN 0.715 nan 8.270 nan 0.000 0.437 206 D N 0.230 120.582 120.400 -0.079 0.000 2.117 206 D HA -0.138 4.502 4.640 0.000 0.000 0.197 206 D C 1.795 178.039 176.300 -0.094 0.000 0.987 206 D CA 1.105 55.064 54.000 -0.068 0.000 0.829 206 D CB 0.036 40.803 40.800 -0.054 0.000 0.961 206 D HN 0.174 nan 8.370 nan 0.000 0.460 207 I N 0.174 120.642 120.570 -0.170 0.000 2.252 207 I HA -0.121 4.049 4.170 0.000 0.000 0.245 207 I C 1.210 177.263 176.117 -0.105 0.000 1.102 207 I CA 0.296 61.456 61.300 -0.232 0.000 1.385 207 I CB -0.164 37.605 38.000 -0.384 0.000 1.064 207 I HN 0.088 nan 8.210 nan 0.000 0.414 208 L N 0.000 121.172 121.223 -0.084 0.000 2.949 208 L HA 0.000 4.340 4.340 0.000 0.000 0.249 208 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 208 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502