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 3d7l_1_G DATA FIRST_RESID 0 DATA SEQUENCE AXKILLIGAS GTLGSAVKER LEKKAEVITA GRHSGDVTVD ITNIDSIKKX DATA SEQUENCE YEQVGKVDAI VSATGSATFS PLTELTPEKN AVTISSKLGG QINLVLLGID DATA SEQUENCE SLNDKGSFTL TTGIXXEDPI VQGASAAXAN GAVTAFAKSA AIEXPRGIRI DATA SEQUENCE NTVSPNVLEE SWDKLEPFFE GFLPVPAAKV ARAFEKSVFG AQTGESYQVY 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.602 177.584 0.031 0.000 1.274 0 A CA 0.000 52.056 52.037 0.031 0.000 0.836 0 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 I N 4.497 125.072 120.570 0.008 0.000 2.406 3 I HA 0.309 4.479 4.170 0.000 0.000 0.290 3 I C -0.713 175.418 176.117 0.024 0.000 0.999 3 I CA -1.221 60.083 61.300 0.008 0.000 1.124 3 I CB 1.622 39.638 38.000 0.027 0.000 1.289 3 I HN 0.414 nan 8.210 nan 0.000 0.441 4 L N 7.760 129.002 121.223 0.032 0.000 2.260 4 L HA 0.465 4.805 4.340 0.000 0.000 0.289 4 L C -0.988 175.911 176.870 0.048 0.000 1.057 4 L CA -0.280 54.586 54.840 0.043 0.000 0.811 4 L CB 1.100 43.203 42.059 0.074 0.000 1.184 4 L HN 0.497 nan 8.230 nan 0.000 0.429 5 L N 6.976 128.215 121.223 0.027 0.000 2.294 5 L HA 0.587 4.927 4.340 0.000 0.000 0.283 5 L C -0.876 175.996 176.870 0.003 0.000 1.015 5 L CA -0.089 54.763 54.840 0.020 0.000 0.831 5 L CB 0.979 43.037 42.059 -0.001 0.000 1.217 5 L HN 0.539 nan 8.230 nan 0.000 0.420 6 I N 5.779 126.358 120.570 0.015 0.000 2.315 6 I HA 0.565 4.735 4.170 0.000 0.000 0.291 6 I C 1.144 177.256 176.117 -0.009 0.000 1.006 6 I CA 0.101 61.400 61.300 -0.003 0.000 1.265 6 I CB 1.260 39.263 38.000 0.005 0.000 1.387 6 I HN 0.845 nan 8.210 nan 0.000 0.475 7 G N 4.216 113.002 108.800 -0.023 0.000 2.140 7 G HA2 -0.204 3.756 3.960 0.000 0.000 0.211 7 G HA3 -0.204 3.756 3.960 0.000 0.000 0.211 7 G C 0.861 175.737 174.900 -0.039 0.000 1.013 7 G CA 0.063 45.147 45.100 -0.026 0.000 0.705 7 G HN 0.866 nan 8.290 nan 0.000 0.508 8 A N 0.255 123.052 122.820 -0.038 0.000 2.125 8 A HA 0.282 4.602 4.320 0.000 0.000 0.219 8 A C 2.474 180.036 177.584 -0.037 0.000 1.156 8 A CA 2.490 54.500 52.037 -0.044 0.000 0.671 8 A CB -0.361 18.620 19.000 -0.032 0.000 0.794 8 A HN 1.799 nan 8.150 nan 0.000 0.459 9 S N -0.953 114.732 115.700 -0.025 0.000 2.575 9 S HA 0.358 4.828 4.470 0.000 0.000 0.215 9 S C 1.088 175.678 174.600 -0.018 0.000 0.966 9 S CA 0.293 58.483 58.200 -0.017 0.000 0.911 9 S CB -0.429 62.768 63.200 -0.005 0.000 0.780 9 S HN 0.615 nan 8.310 nan 0.000 0.514 10 G N 0.947 109.732 108.800 -0.024 0.000 2.616 10 G HA2 0.376 4.336 3.960 0.000 0.000 0.268 10 G HA3 0.376 4.336 3.960 0.000 0.000 0.268 10 G C 0.733 175.616 174.900 -0.029 0.000 1.213 10 G CA 0.082 45.168 45.100 -0.023 0.000 0.926 10 G HN 0.246 nan 8.290 nan 0.000 0.523 11 T N 0.340 114.880 114.554 -0.023 0.000 2.652 11 T HA -0.159 4.191 4.350 0.000 0.000 0.267 11 T C 2.294 176.974 174.700 -0.033 0.000 1.039 11 T CA 1.012 63.099 62.100 -0.021 0.000 1.153 11 T CB -0.341 68.521 68.868 -0.010 0.000 0.863 11 T HN 0.247 nan 8.240 nan 0.000 0.428 12 L N 0.715 121.916 121.223 -0.037 0.000 1.994 12 L HA -0.082 4.258 4.340 0.000 0.000 0.208 12 L C 2.846 179.632 176.870 -0.140 0.000 1.071 12 L CA 2.045 56.846 54.840 -0.065 0.000 0.745 12 L CB -1.172 40.864 42.059 -0.039 0.000 0.892 12 L HN 0.440 nan 8.230 nan 0.000 0.431 13 G N -1.296 107.426 108.800 -0.130 0.000 2.442 13 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 13 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 13 G C 1.643 176.472 174.900 -0.117 0.000 1.141 13 G CA 0.982 45.990 45.100 -0.153 0.000 0.763 13 G HN 0.444 nan 8.290 nan 0.000 0.554 14 S N 0.896 116.550 115.700 -0.077 0.000 2.356 14 S HA 0.004 4.474 4.470 0.000 0.000 0.223 14 S C 2.830 177.397 174.600 -0.055 0.000 1.032 14 S CA 1.203 59.371 58.200 -0.053 0.000 1.005 14 S CB -0.420 62.760 63.200 -0.034 0.000 0.867 14 S HN 0.599 nan 8.310 nan 0.000 0.449 15 A N 1.173 123.957 122.820 -0.060 0.000 1.883 15 A HA -0.075 4.245 4.320 0.000 0.000 0.217 15 A C 2.343 179.888 177.584 -0.065 0.000 1.186 15 A CA 1.664 53.672 52.037 -0.048 0.000 0.624 15 A CB -0.996 17.982 19.000 -0.036 0.000 0.822 15 A HN 0.341 nan 8.150 nan 0.000 0.444 16 V N 0.294 120.124 119.914 -0.139 0.000 2.295 16 V HA -0.294 3.826 4.120 0.000 0.000 0.246 16 V C 2.550 178.599 176.094 -0.076 0.000 1.049 16 V CA 2.431 64.627 62.300 -0.173 0.000 1.024 16 V CB -0.692 30.862 31.823 -0.449 0.000 0.648 16 V HN 0.679 nan 8.190 nan 0.000 0.447 17 K N 0.059 120.416 120.400 -0.073 0.000 2.032 17 K HA -0.295 4.025 4.320 0.000 0.000 0.209 17 K C 2.236 178.829 176.600 -0.012 0.000 1.048 17 K CA 2.222 58.490 56.287 -0.031 0.000 0.927 17 K CB -0.178 32.303 32.500 -0.032 0.000 0.712 17 K HN 0.576 nan 8.250 nan 0.000 0.441 18 E N 0.296 120.485 120.200 -0.019 0.000 2.070 18 E HA -0.230 4.120 4.350 0.000 0.000 0.197 18 E C 2.077 178.673 176.600 -0.007 0.000 1.004 18 E CA 1.514 57.907 56.400 -0.012 0.000 0.805 18 E CB 0.116 29.808 29.700 -0.014 0.000 0.744 18 E HN 0.259 nan 8.360 nan 0.000 0.451 19 R N -0.524 119.975 120.500 -0.001 0.000 2.062 19 R HA -0.093 4.247 4.340 0.000 0.000 0.229 19 R C 2.340 178.649 176.300 0.014 0.000 1.128 19 R CA 0.933 57.034 56.100 0.002 0.000 0.960 19 R CB -0.214 30.098 30.300 0.020 0.000 0.855 19 R HN 0.196 nan 8.270 nan 0.000 0.432 20 L N 1.503 122.761 121.223 0.058 0.000 2.093 20 L HA -0.145 4.195 4.340 0.000 0.000 0.208 20 L C 2.196 179.124 176.870 0.097 0.000 1.085 20 L CA 1.726 56.642 54.840 0.127 0.000 0.755 20 L CB -0.833 41.323 42.059 0.161 0.000 0.904 20 L HN 0.299 nan 8.230 nan 0.000 0.435 21 E N -0.927 119.303 120.200 0.051 0.000 2.418 21 E HA -0.207 4.143 4.350 0.000 0.000 0.197 21 E C 1.807 178.420 176.600 0.021 0.000 1.026 21 E CA 0.705 57.128 56.400 0.039 0.000 0.862 21 E CB -0.261 29.452 29.700 0.022 0.000 0.799 21 E HN 0.356 nan 8.360 nan 0.000 0.518 22 K N 0.674 121.074 120.400 0.001 0.000 2.288 22 K HA -0.007 4.313 4.320 0.000 0.000 0.201 22 K C 1.424 178.002 176.600 -0.037 0.000 1.048 22 K CA 0.989 57.261 56.287 -0.025 0.000 0.956 22 K CB 0.207 32.679 32.500 -0.047 0.000 0.746 22 K HN 0.052 nan 8.250 nan 0.000 0.461 23 K N -1.310 119.074 120.400 -0.026 0.000 2.438 23 K HA 0.267 4.587 4.320 0.000 0.000 0.206 23 K C -0.550 176.126 176.600 0.127 0.000 1.081 23 K CA -0.150 56.114 56.287 -0.038 0.000 1.053 23 K CB 1.842 34.145 32.500 -0.329 0.000 0.908 23 K HN -0.009 nan 8.250 nan 0.000 0.556 24 A N 1.134 124.034 122.820 0.133 0.000 2.608 24 A HA 0.262 4.582 4.320 0.000 0.000 0.292 24 A C -1.653 175.981 177.584 0.083 0.000 1.066 24 A CA -0.681 51.443 52.037 0.145 0.000 0.676 24 A CB 1.202 20.335 19.000 0.222 0.000 1.277 24 A HN 0.088 nan 8.150 nan 0.000 0.413 25 E N 0.874 121.111 120.200 0.062 0.000 2.217 25 E HA 0.422 4.772 4.350 0.000 0.000 0.279 25 E C -1.016 175.608 176.600 0.041 0.000 1.068 25 E CA -0.103 56.322 56.400 0.041 0.000 0.882 25 E CB 0.591 30.309 29.700 0.030 0.000 1.039 25 E HN 0.388 nan 8.360 nan 0.000 0.418 26 V N 6.678 126.613 119.914 0.036 0.000 2.370 26 V HA 0.217 4.337 4.120 0.000 0.000 0.279 26 V C 0.229 176.335 176.094 0.019 0.000 1.029 26 V CA -0.707 61.611 62.300 0.030 0.000 0.870 26 V CB 1.156 32.996 31.823 0.028 0.000 0.984 26 V HN 0.589 nan 8.190 nan 0.000 0.451 27 I N 4.852 125.433 120.570 0.017 0.000 2.315 27 I HA 0.313 4.483 4.170 0.000 0.000 0.291 27 I C 0.762 176.882 176.117 0.004 0.000 1.006 27 I CA 0.048 61.355 61.300 0.010 0.000 1.265 27 I CB 1.516 39.524 38.000 0.013 0.000 1.387 27 I HN 0.710 nan 8.210 nan 0.000 0.475 28 T N 3.066 117.619 114.554 -0.002 0.000 2.909 28 T HA 0.826 5.176 4.350 0.000 0.000 0.286 28 T C -0.172 174.516 174.700 -0.019 0.000 1.002 28 T CA -0.708 61.386 62.100 -0.010 0.000 1.074 28 T CB 2.193 71.055 68.868 -0.010 0.000 0.984 28 T HN 0.743 nan 8.240 nan 0.000 0.495 29 A N 1.067 123.871 122.820 -0.027 0.000 2.475 29 A HA 1.003 5.323 4.320 0.000 0.000 0.301 29 A C 0.007 177.566 177.584 -0.043 0.000 1.059 29 A CA -0.462 51.550 52.037 -0.043 0.000 0.710 29 A CB 1.741 20.701 19.000 -0.066 0.000 1.288 29 A HN 1.553 nan 8.150 nan 0.000 0.408 30 G N -0.248 108.521 108.800 -0.053 0.000 2.608 30 G HA2 0.456 4.416 3.960 0.000 0.000 0.291 30 G HA3 0.456 4.416 3.960 0.000 0.000 0.291 30 G C 0.116 174.958 174.900 -0.097 0.000 1.425 30 G CA -0.206 44.859 45.100 -0.057 0.000 0.787 30 G HN 0.801 nan 8.290 nan 0.000 0.484 31 R N -0.871 119.550 120.500 -0.133 0.000 2.073 31 R HA 0.031 4.371 4.340 0.000 0.000 0.234 31 R C 1.709 177.739 176.300 -0.451 0.000 1.134 31 R CA 2.433 58.355 56.100 -0.297 0.000 0.952 31 R CB -0.492 29.612 30.300 -0.326 0.000 0.850 31 R HN 0.707 nan 8.270 nan 0.000 0.433 32 H N -1.990 117.071 119.070 -0.016 0.000 3.046 32 H HA 0.356 4.912 4.556 0.000 0.000 0.262 32 H C -0.294 175.026 175.328 -0.014 0.000 1.044 32 H CA 0.284 56.324 56.048 -0.014 0.000 1.209 32 H CB 0.744 30.499 29.762 -0.012 0.000 1.507 32 H HN 0.223 nan 8.280 nan 0.000 0.507 33 S N -0.456 115.279 115.700 0.059 0.000 2.627 33 S HA 0.799 5.269 4.470 0.000 0.000 0.283 33 S C 0.113 174.715 174.600 0.003 0.000 1.127 33 S CA -0.296 57.924 58.200 0.033 0.000 0.863 33 S CB 2.869 66.090 63.200 0.035 0.000 1.121 33 S HN 0.540 nan 8.310 nan 0.000 0.479 34 G N 0.705 109.506 108.800 0.001 0.000 2.423 34 G HA2 0.056 4.016 3.960 0.000 0.000 0.684 34 G HA3 0.056 4.016 3.960 0.000 0.000 0.684 34 G C -0.386 174.509 174.900 -0.008 0.000 1.309 34 G CA -0.084 45.011 45.100 -0.007 0.000 0.950 34 G HN 0.610 nan 8.290 nan 0.000 0.587 35 D N -1.180 119.215 120.400 -0.008 0.000 2.149 35 D HA -0.008 4.632 4.640 0.000 0.000 0.198 35 D C 1.403 177.696 176.300 -0.012 0.000 0.990 35 D CA 2.144 56.140 54.000 -0.007 0.000 0.839 35 D CB 0.081 40.878 40.800 -0.004 0.000 0.948 35 D HN 0.460 nan 8.370 nan 0.000 0.460 36 V N 0.041 119.942 119.914 -0.022 0.000 2.876 36 V HA 0.343 4.463 4.120 0.000 0.000 0.312 36 V C 0.099 176.167 176.094 -0.044 0.000 1.085 36 V CA -0.942 61.339 62.300 -0.033 0.000 0.945 36 V CB 2.188 33.985 31.823 -0.043 0.000 1.017 36 V HN 0.054 nan 8.190 nan 0.000 0.428 37 T N 0.419 114.944 114.554 -0.049 0.000 2.859 37 T HA 0.817 5.167 4.350 0.000 0.000 0.281 37 T C -0.827 173.821 174.700 -0.086 0.000 1.005 37 T CA -0.780 61.280 62.100 -0.067 0.000 1.025 37 T CB 1.800 70.633 68.868 -0.058 0.000 0.977 37 T HN 0.815 nan 8.240 nan 0.000 0.458 38 V N 1.563 121.413 119.914 -0.107 0.000 2.851 38 V HA 0.520 4.640 4.120 0.000 0.000 0.307 38 V C -1.856 174.167 176.094 -0.119 0.000 1.129 38 V CA -0.810 61.423 62.300 -0.112 0.000 0.932 38 V CB 2.231 33.976 31.823 -0.130 0.000 1.024 38 V HN 1.115 nan 8.190 nan 0.000 0.426 39 D N 4.968 125.307 120.400 -0.102 0.000 2.454 39 D HA 0.301 4.941 4.640 0.000 0.000 0.225 39 D C 1.210 177.470 176.300 -0.067 0.000 1.081 39 D CA -0.287 53.658 54.000 -0.091 0.000 0.864 39 D CB 1.225 41.978 40.800 -0.078 0.000 1.040 39 D HN 0.628 nan 8.370 nan 0.000 0.517 40 I N 1.257 121.790 120.570 -0.062 0.000 2.756 40 I HA -0.081 4.089 4.170 0.000 0.000 0.262 40 I C 1.531 177.627 176.117 -0.036 0.000 1.225 40 I CA 1.081 62.353 61.300 -0.047 0.000 1.472 40 I CB -0.473 37.505 38.000 -0.038 0.000 1.094 40 I HN 0.282 nan 8.210 nan 0.000 0.454 41 T N -1.526 113.007 114.554 -0.034 0.000 3.113 41 T HA 0.024 4.374 4.350 0.000 0.000 0.256 41 T C 0.741 175.426 174.700 -0.024 0.000 1.131 41 T CA 0.062 62.146 62.100 -0.026 0.000 1.074 41 T CB -0.593 68.263 68.868 -0.020 0.000 0.944 41 T HN 0.424 nan 8.240 nan 0.000 0.516 42 N N 1.372 120.056 118.700 -0.027 0.000 2.518 42 N HA 0.264 5.004 4.740 0.000 0.000 0.254 42 N C 0.917 176.417 175.510 -0.017 0.000 0.979 42 N CA -1.091 51.946 53.050 -0.021 0.000 0.930 42 N CB 1.197 39.669 38.487 -0.024 0.000 1.152 42 N HN 0.444 nan 8.380 nan 0.000 0.505 43 I N -0.078 120.487 120.570 -0.009 0.000 2.454 43 I HA -0.090 4.080 4.170 0.000 0.000 0.254 43 I C 0.473 176.597 176.117 0.012 0.000 1.156 43 I CA 1.244 62.546 61.300 0.004 0.000 1.433 43 I CB 0.111 38.116 38.000 0.008 0.000 1.082 43 I HN 0.191 nan 8.210 nan 0.000 0.432 44 D N 1.038 121.441 120.400 0.005 0.000 2.178 44 D HA -0.168 4.472 4.640 0.000 0.000 0.201 44 D C 2.341 178.641 176.300 -0.000 0.000 0.980 44 D CA 1.626 55.631 54.000 0.008 0.000 0.842 44 D CB -0.014 40.788 40.800 0.004 0.000 0.948 44 D HN 0.466 nan 8.370 nan 0.000 0.472 45 S N -0.064 115.626 115.700 -0.016 0.000 2.387 45 S HA -0.040 4.430 4.470 0.000 0.000 0.226 45 S C 2.119 176.686 174.600 -0.055 0.000 1.026 45 S CA 0.279 58.458 58.200 -0.035 0.000 0.972 45 S CB -0.115 63.057 63.200 -0.047 0.000 0.814 45 S HN 0.148 nan 8.310 nan 0.000 0.477 46 I N 1.187 121.728 120.570 -0.048 0.000 2.179 46 I HA -0.199 3.971 4.170 0.000 0.000 0.242 46 I C 2.562 178.664 176.117 -0.025 0.000 1.088 46 I CA 1.327 62.578 61.300 -0.081 0.000 1.357 46 I CB -0.330 37.663 38.000 -0.011 0.000 1.051 46 I HN 0.283 nan 8.210 nan 0.000 0.409 47 K N 1.168 121.609 120.400 0.068 0.000 2.057 47 K HA -0.172 4.148 4.320 0.000 0.000 0.207 47 K C 1.168 177.820 176.600 0.086 0.000 1.049 47 K CA 0.995 57.359 56.287 0.129 0.000 0.931 47 K CB -0.228 32.326 32.500 0.090 0.000 0.714 47 K HN 0.349 nan 8.250 nan 0.000 0.440 51 E N 1.039 121.336 120.200 0.162 0.000 2.077 51 E HA -0.232 4.118 4.350 0.000 0.000 0.193 51 E C 1.500 178.139 176.600 0.065 0.000 0.989 51 E CA 2.064 58.520 56.400 0.094 0.000 0.800 51 E CB 0.100 29.839 29.700 0.065 0.000 0.746 51 E HN 0.596 nan 8.360 nan 0.000 0.452 52 Q N -0.242 119.587 119.800 0.047 0.000 2.083 52 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 52 Q C 2.358 178.379 176.000 0.035 0.000 0.969 52 Q CA 1.388 57.209 55.803 0.029 0.000 0.838 52 Q CB 0.164 28.908 28.738 0.010 0.000 0.900 52 Q HN 0.208 nan 8.270 nan 0.000 0.436 53 V N 0.188 120.131 119.914 0.048 0.000 2.427 53 V HA -0.133 3.987 4.120 0.000 0.000 0.248 53 V C 1.333 177.463 176.094 0.061 0.000 1.051 53 V CA 1.475 63.807 62.300 0.054 0.000 1.048 53 V CB -1.172 30.693 31.823 0.071 0.000 0.666 53 V HN 0.681 nan 8.190 nan 0.000 0.456 54 G N 0.040 108.887 108.800 0.078 0.000 2.562 54 G HA2 -0.274 3.686 3.960 0.000 0.000 0.250 54 G HA3 -0.274 3.686 3.960 0.000 0.000 0.250 54 G C -0.143 174.790 174.900 0.055 0.000 1.269 54 G CA 0.002 45.137 45.100 0.058 0.000 0.919 54 G HN 0.392 nan 8.290 nan 0.000 0.574 55 K N 0.486 120.900 120.400 0.024 0.000 2.276 55 K HA 0.519 4.839 4.320 0.000 0.000 0.283 55 K C 0.514 177.113 176.600 -0.001 0.000 1.044 55 K CA 0.154 56.442 56.287 0.003 0.000 0.944 55 K CB 1.604 34.096 32.500 -0.012 0.000 1.012 55 K HN 1.126 nan 8.250 nan 0.000 0.472 56 V N -1.093 118.810 119.914 -0.017 0.000 3.126 56 V HA 0.333 4.453 4.120 0.000 0.000 0.314 56 V C 0.199 176.249 176.094 -0.073 0.000 1.138 56 V CA -0.758 61.525 62.300 -0.028 0.000 1.034 56 V CB 1.989 33.810 31.823 -0.003 0.000 1.075 56 V HN 0.649 nan 8.190 nan 0.000 0.442 57 D N 1.057 121.408 120.400 -0.081 0.000 2.271 57 D HA 0.382 5.022 4.640 0.000 0.000 0.206 57 D C 0.653 176.853 176.300 -0.166 0.000 0.967 57 D CA 1.653 55.582 54.000 -0.119 0.000 0.867 57 D CB 1.112 41.846 40.800 -0.109 0.000 0.960 57 D HN 0.956 nan 8.370 nan 0.000 0.509 58 A N 0.482 123.215 122.820 -0.144 0.000 2.520 58 A HA 0.619 4.939 4.320 0.000 0.000 0.298 58 A C -1.195 176.339 177.584 -0.084 0.000 1.051 58 A CA -0.557 51.386 52.037 -0.156 0.000 0.690 58 A CB 1.450 20.362 19.000 -0.146 0.000 1.281 58 A HN 0.000 nan 8.150 nan 0.000 0.402 59 I N 2.076 122.590 120.570 -0.093 0.000 2.362 59 I HA 0.486 4.656 4.170 0.000 0.000 0.289 59 I C -0.854 175.367 176.117 0.174 0.000 0.994 59 I CA -0.766 60.580 61.300 0.078 0.000 1.158 59 I CB 1.914 40.020 38.000 0.177 0.000 1.315 59 I HN 0.330 nan 8.210 nan 0.000 0.451 60 V N 4.867 124.888 119.914 0.177 0.000 2.487 60 V HA 0.347 4.467 4.120 0.000 0.000 0.298 60 V C -0.139 176.078 176.094 0.205 0.000 1.028 60 V CA -0.549 61.889 62.300 0.231 0.000 0.860 60 V CB 1.897 33.849 31.823 0.214 0.000 0.991 60 V HN 0.730 nan 8.190 nan 0.000 0.427 61 S N 3.994 119.848 115.700 0.258 0.000 2.520 61 S HA 0.644 5.114 4.470 0.000 0.000 0.324 61 S C 0.349 175.075 174.600 0.210 0.000 1.069 61 S CA 0.039 58.353 58.200 0.190 0.000 1.121 61 S CB 0.913 64.219 63.200 0.175 0.000 0.971 61 S HN 1.040 nan 8.310 nan 0.000 0.463 62 A N 4.372 127.242 122.820 0.083 0.000 3.159 62 A HA 0.560 4.880 4.320 0.000 0.000 0.301 62 A C 0.492 178.094 177.584 0.031 0.000 1.271 62 A CA -0.417 51.637 52.037 0.029 0.000 0.998 62 A CB -0.155 18.724 19.000 -0.202 0.000 1.101 62 A HN 0.680 nan 8.150 nan 0.000 0.610 63 T N -1.092 113.498 114.554 0.060 0.000 2.804 63 T HA 0.737 5.087 4.350 0.000 0.000 0.290 63 T C -0.377 174.352 174.700 0.047 0.000 1.099 63 T CA 0.383 62.505 62.100 0.036 0.000 1.011 63 T CB 1.722 70.599 68.868 0.015 0.000 1.291 63 T HN 1.904 nan 8.240 nan 0.000 0.523 64 G N 1.316 110.134 108.800 0.031 0.000 3.014 64 G HA2 0.221 4.181 3.960 0.000 0.000 0.683 64 G HA3 0.221 4.181 3.960 0.000 0.000 0.683 64 G C -0.818 174.105 174.900 0.040 0.000 1.271 64 G CA -0.366 44.753 45.100 0.031 0.000 0.843 64 G HN 0.759 nan 8.290 nan 0.000 0.612 65 S N -0.020 115.701 115.700 0.034 0.000 2.509 65 S HA 0.923 5.393 4.470 0.000 0.000 0.297 65 S C 0.444 175.083 174.600 0.065 0.000 1.118 65 S CA 0.156 58.383 58.200 0.046 0.000 1.074 65 S CB 1.754 64.973 63.200 0.032 0.000 1.038 65 S HN 1.961 nan 8.310 nan 0.000 0.498 66 A N 2.141 125.027 122.820 0.110 0.000 2.371 66 A HA 0.688 5.008 4.320 0.000 0.000 0.311 66 A C -0.010 177.694 177.584 0.201 0.000 1.068 66 A CA -0.720 51.397 52.037 0.133 0.000 0.744 66 A CB 0.722 19.811 19.000 0.149 0.000 1.239 66 A HN 0.610 nan 8.150 nan 0.000 0.435 67 T N 2.231 116.862 114.554 0.128 0.000 2.908 67 T HA 0.274 4.624 4.350 0.000 0.000 0.301 67 T C -0.743 174.079 174.700 0.204 0.000 1.019 67 T CA 1.310 63.496 62.100 0.142 0.000 1.152 67 T CB -0.535 68.371 68.868 0.062 0.000 0.966 67 T HN 0.287 nan 8.240 nan 0.000 0.540 68 F N 2.615 122.562 119.950 -0.005 0.000 2.361 68 F HA 0.520 5.047 4.527 0.000 0.000 0.364 68 F C 0.597 176.428 175.800 0.051 0.000 1.117 68 F CA -0.564 57.444 58.000 0.013 0.000 1.071 68 F CB 1.523 40.515 39.000 -0.014 0.000 1.188 68 F HN 0.451 nan 8.300 nan 0.000 0.464 69 S N 5.305 121.060 115.700 0.092 0.000 2.546 69 S HA 0.636 5.106 4.470 0.000 0.000 0.272 69 S C -2.999 171.613 174.600 0.021 0.000 1.140 69 S CA -1.664 56.578 58.200 0.069 0.000 0.920 69 S CB 1.671 64.893 63.200 0.036 0.000 1.083 69 S HN 0.142 nan 8.310 nan 0.000 0.476 70 P HA 0.082 nan 4.420 nan 0.000 0.267 70 P C 0.893 178.186 177.300 -0.011 0.000 1.200 70 P CA -0.344 62.756 63.100 0.001 0.000 0.772 70 P CB 0.411 32.111 31.700 0.002 0.000 0.855 71 L N 3.905 125.115 121.223 -0.022 0.000 2.046 71 L HA -0.160 4.180 4.340 0.000 0.000 0.208 71 L C 1.943 178.804 176.870 -0.015 0.000 1.077 71 L CA 2.682 57.508 54.840 -0.024 0.000 0.747 71 L CB -1.664 40.380 42.059 -0.026 0.000 0.896 71 L HN 0.469 nan 8.230 nan 0.000 0.432 72 T N -3.707 110.840 114.554 -0.011 0.000 3.072 72 T HA -0.020 4.330 4.350 0.000 0.000 0.266 72 T C 1.211 175.908 174.700 -0.005 0.000 1.127 72 T CA 0.902 62.997 62.100 -0.008 0.000 1.107 72 T CB -0.391 68.472 68.868 -0.008 0.000 0.910 72 T HN 0.472 nan 8.240 nan 0.000 0.513 73 E N 0.524 120.723 120.200 -0.003 0.000 2.476 73 E HA 0.251 4.601 4.350 0.000 0.000 0.196 73 E C 0.078 176.680 176.600 0.003 0.000 1.029 73 E CA -0.284 56.117 56.400 0.002 0.000 0.896 73 E CB 0.121 29.825 29.700 0.007 0.000 1.012 73 E HN 0.400 nan 8.360 nan 0.000 0.475 74 L N 3.087 124.309 121.223 -0.003 0.000 2.312 74 L HA 0.152 4.492 4.340 0.000 0.000 0.287 74 L C 0.139 177.006 176.870 -0.004 0.000 1.091 74 L CA -0.092 54.746 54.840 -0.004 0.000 0.846 74 L CB 0.446 42.496 42.059 -0.015 0.000 1.219 74 L HN -0.063 nan 8.230 nan 0.000 0.439 75 T N 2.457 117.012 114.554 0.000 0.000 2.874 75 T HA 0.441 4.791 4.350 0.000 0.000 0.281 75 T C -1.765 172.934 174.700 -0.002 0.000 0.994 75 T CA -1.620 60.480 62.100 -0.000 0.000 1.015 75 T CB 0.922 69.791 68.868 0.002 0.000 1.028 75 T HN 0.410 nan 8.240 nan 0.000 0.523 76 P HA -0.078 nan 4.420 nan 0.000 0.216 76 P C 1.180 178.480 177.300 -0.001 0.000 1.150 76 P CA 1.055 64.153 63.100 -0.003 0.000 0.843 76 P CB 0.049 31.747 31.700 -0.003 0.000 0.787 77 E N -0.373 119.828 120.200 0.001 0.000 2.072 77 E HA -0.140 4.210 4.350 0.000 0.000 0.191 77 E C 1.909 178.512 176.600 0.006 0.000 0.985 77 E CA 1.130 57.532 56.400 0.003 0.000 0.801 77 E CB -0.467 29.235 29.700 0.004 0.000 0.750 77 E HN 0.254 nan 8.360 nan 0.000 0.452 78 K N 0.372 120.777 120.400 0.008 0.000 2.057 78 K HA -0.081 4.239 4.320 0.000 0.000 0.206 78 K C 2.048 178.654 176.600 0.010 0.000 1.050 78 K CA 0.999 57.294 56.287 0.013 0.000 0.935 78 K CB -0.183 32.327 32.500 0.015 0.000 0.715 78 K HN 0.139 nan 8.250 nan 0.000 0.439 79 N N 0.624 119.325 118.700 0.002 0.000 2.223 79 N HA -0.144 4.596 4.740 0.000 0.000 0.185 79 N C 1.724 177.232 175.510 -0.002 0.000 1.016 79 N CA 0.750 53.797 53.050 -0.004 0.000 0.863 79 N CB 0.054 38.535 38.487 -0.010 0.000 0.983 79 N HN 0.134 nan 8.380 nan 0.000 0.429 80 A N 0.670 123.489 122.820 -0.001 0.000 1.978 80 A HA -0.090 4.230 4.320 0.000 0.000 0.220 80 A C 2.338 179.922 177.584 0.001 0.000 1.170 80 A CA 1.024 53.059 52.037 -0.002 0.000 0.636 80 A CB -0.635 18.364 19.000 -0.002 0.000 0.810 80 A HN 0.191 nan 8.150 nan 0.000 0.448 81 V N -0.284 119.635 119.914 0.007 0.000 2.287 81 V HA -0.268 3.852 4.120 0.000 0.000 0.248 81 V C 2.764 178.866 176.094 0.013 0.000 1.053 81 V CA 2.590 64.898 62.300 0.013 0.000 1.027 81 V CB -1.308 30.529 31.823 0.023 0.000 0.646 81 V HN 0.626 nan 8.190 nan 0.000 0.447 82 T N 0.167 114.729 114.554 0.014 0.000 2.708 82 T HA -0.116 4.234 4.350 0.000 0.000 0.266 82 T C 1.836 176.536 174.700 0.000 0.000 1.037 82 T CA 1.752 63.860 62.100 0.014 0.000 1.146 82 T CB -0.304 68.569 68.868 0.007 0.000 0.865 82 T HN 0.340 nan 8.240 nan 0.000 0.435 83 I N 1.945 122.511 120.570 -0.007 0.000 2.264 83 I HA -0.199 3.971 4.170 0.000 0.000 0.248 83 I C 2.714 178.817 176.117 -0.022 0.000 1.111 83 I CA 1.532 62.822 61.300 -0.017 0.000 1.382 83 I CB -0.417 37.573 38.000 -0.017 0.000 1.060 83 I HN 0.342 nan 8.210 nan 0.000 0.418 84 S N -1.664 114.026 115.700 -0.016 0.000 2.496 84 S HA -0.035 4.435 4.470 0.000 0.000 0.224 84 S C 1.731 176.319 174.600 -0.020 0.000 0.996 84 S CA 0.867 59.056 58.200 -0.019 0.000 0.927 84 S CB 0.236 63.428 63.200 -0.013 0.000 0.774 84 S HN 0.415 nan 8.310 nan 0.000 0.524 85 S N 1.360 117.053 115.700 -0.012 0.000 3.214 85 S HA 0.278 4.748 4.470 0.000 0.000 0.182 85 S C 1.626 176.223 174.600 -0.004 0.000 0.728 85 S CA 0.346 58.542 58.200 -0.007 0.000 0.814 85 S CB -0.307 62.896 63.200 0.004 0.000 0.859 85 S HN 0.310 nan 8.310 nan 0.000 0.647 86 K N 1.257 121.664 120.400 0.012 0.000 2.103 86 K HA 0.025 4.345 4.320 0.000 0.000 0.207 86 K C 2.015 178.617 176.600 0.004 0.000 1.048 86 K CA 1.712 58.013 56.287 0.023 0.000 0.930 86 K CB -0.568 31.959 32.500 0.045 0.000 0.716 86 K HN 0.458 nan 8.250 nan 0.000 0.444 87 L N -1.479 119.736 121.223 -0.013 0.000 2.115 87 L HA 0.163 4.503 4.340 0.000 0.000 0.200 87 L C 2.186 179.007 176.870 -0.082 0.000 1.094 87 L CA 1.350 56.167 54.840 -0.039 0.000 0.769 87 L CB -0.834 41.205 42.059 -0.032 0.000 0.931 87 L HN 0.323 nan 8.230 nan 0.000 0.455 88 G N -0.923 107.832 108.800 -0.075 0.000 2.408 88 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 88 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 88 G C 1.410 176.253 174.900 -0.095 0.000 1.150 88 G CA 0.600 45.641 45.100 -0.099 0.000 0.776 88 G HN 0.579 nan 8.290 nan 0.000 0.542 89 G N 0.109 108.873 108.800 -0.060 0.000 2.404 89 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 89 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 89 G C 1.776 176.647 174.900 -0.047 0.000 1.174 89 G CA 0.953 46.026 45.100 -0.045 0.000 0.780 89 G HN 0.468 nan 8.290 nan 0.000 0.537 90 Q N -0.288 119.485 119.800 -0.046 0.000 2.084 90 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 90 Q C 2.671 178.608 176.000 -0.105 0.000 0.978 90 Q CA 0.908 56.691 55.803 -0.033 0.000 0.844 90 Q CB -0.162 28.574 28.738 -0.002 0.000 0.898 90 Q HN 0.528 nan 8.270 nan 0.000 0.426 91 I N 1.143 121.582 120.570 -0.220 0.000 2.252 91 I HA -0.253 3.917 4.170 0.000 0.000 0.245 91 I C 1.617 177.534 176.117 -0.334 0.000 1.102 91 I CA 0.713 61.733 61.300 -0.466 0.000 1.385 91 I CB -0.311 37.258 38.000 -0.718 0.000 1.064 91 I HN 0.183 nan 8.210 nan 0.000 0.414 92 N N 0.975 119.561 118.700 -0.190 0.000 2.289 92 N HA -0.102 4.638 4.740 0.000 0.000 0.184 92 N C 1.911 177.424 175.510 0.004 0.000 1.016 92 N CA 0.998 53.994 53.050 -0.089 0.000 0.872 92 N CB -0.327 38.129 38.487 -0.052 0.000 0.973 92 N HN 0.342 nan 8.380 nan 0.000 0.433 93 L N 0.058 121.294 121.223 0.022 0.000 2.079 93 L HA -0.153 4.187 4.340 0.000 0.000 0.210 93 L C 2.003 178.957 176.870 0.139 0.000 1.081 93 L CA 0.887 55.829 54.840 0.169 0.000 0.752 93 L CB -0.341 41.803 42.059 0.140 0.000 0.896 93 L HN 0.014 nan 8.230 nan 0.000 0.433 94 V N -0.224 119.592 119.914 -0.164 0.000 2.323 94 V HA -0.239 3.881 4.120 0.000 0.000 0.244 94 V C 2.294 178.245 176.094 -0.239 0.000 1.041 94 V CA 1.364 63.328 62.300 -0.560 0.000 1.025 94 V CB -0.379 31.131 31.823 -0.523 0.000 0.656 94 V HN 0.338 nan 8.190 nan 0.000 0.451 95 L N -0.607 120.555 121.223 -0.102 0.000 2.191 95 L HA -0.107 4.233 4.340 0.000 0.000 0.212 95 L C 2.115 178.982 176.870 -0.006 0.000 1.103 95 L CA 1.336 56.161 54.840 -0.026 0.000 0.769 95 L CB -0.378 41.662 42.059 -0.031 0.000 0.908 95 L HN 0.323 nan 8.230 nan 0.000 0.438 96 L N -1.337 119.898 121.223 0.019 0.000 2.616 96 L HA 0.167 4.507 4.340 0.000 0.000 0.229 96 L C 2.104 178.864 176.870 -0.184 0.000 1.110 96 L CA 0.302 55.166 54.840 0.039 0.000 0.884 96 L CB -0.065 42.104 42.059 0.184 0.000 1.115 96 L HN 0.175 nan 8.230 nan 0.000 0.481 97 G N -0.538 108.125 108.800 -0.229 0.000 2.921 97 G HA2 0.065 4.025 3.960 0.000 0.000 0.213 97 G HA3 0.065 4.025 3.960 0.000 0.000 0.213 97 G C 1.428 176.278 174.900 -0.083 0.000 1.143 97 G CA -0.151 44.602 45.100 -0.579 0.000 0.764 97 G HN 0.142 nan 8.290 nan 0.000 0.542 98 I N 1.294 121.943 120.570 0.132 0.000 2.208 98 I HA -0.164 4.006 4.170 0.000 0.000 0.245 98 I C 1.660 177.773 176.117 -0.005 0.000 1.097 98 I CA 1.117 62.522 61.300 0.176 0.000 1.363 98 I CB 0.049 38.138 38.000 0.148 0.000 1.051 98 I HN -0.007 nan 8.210 nan 0.000 0.413 99 D N -0.012 120.352 120.400 -0.060 0.000 2.378 99 D HA -0.052 4.588 4.640 0.000 0.000 0.227 99 D C 1.948 178.189 176.300 -0.097 0.000 1.012 99 D CA 0.657 54.617 54.000 -0.067 0.000 0.905 99 D CB 0.083 40.852 40.800 -0.051 0.000 0.895 99 D HN 0.181 nan 8.370 nan 0.000 0.532 100 S N -0.463 115.136 115.700 -0.168 0.000 2.535 100 S HA 0.180 4.650 4.470 0.000 0.000 0.214 100 S C 0.863 175.391 174.600 -0.120 0.000 0.980 100 S CA -0.247 57.867 58.200 -0.142 0.000 0.907 100 S CB 0.815 63.886 63.200 -0.215 0.000 0.790 100 S HN 0.175 nan 8.310 nan 0.000 0.510 101 L N 2.780 123.909 121.223 -0.157 0.000 2.292 101 L HA 0.330 4.670 4.340 0.000 0.000 0.284 101 L C 0.046 176.846 176.870 -0.117 0.000 1.065 101 L CA -0.756 53.974 54.840 -0.182 0.000 0.806 101 L CB 0.572 42.444 42.059 -0.311 0.000 1.175 101 L HN 0.109 nan 8.230 nan 0.000 0.431 102 N N 1.702 120.342 118.700 -0.101 0.000 2.381 102 N HA -0.018 4.722 4.740 0.000 0.000 0.241 102 N C -0.592 174.872 175.510 -0.077 0.000 1.279 102 N CA -0.248 52.758 53.050 -0.074 0.000 0.896 102 N CB 0.363 38.812 38.487 -0.063 0.000 1.118 102 N HN 0.448 nan 8.380 nan 0.000 0.438 103 D N 1.256 121.623 120.400 -0.054 0.000 2.571 103 D HA -0.040 4.600 4.640 0.000 0.000 0.231 103 D C 0.606 176.873 176.300 -0.055 0.000 1.133 103 D CA 0.798 54.770 54.000 -0.047 0.000 0.862 103 D CB 0.243 41.023 40.800 -0.032 0.000 1.179 103 D HN 0.405 nan 8.370 nan 0.000 0.474 104 K N -0.594 119.774 120.400 -0.054 0.000 3.341 104 K HA -0.148 4.172 4.320 0.000 0.000 0.305 104 K C 0.905 177.454 176.600 -0.085 0.000 1.270 104 K CA 0.800 57.054 56.287 -0.056 0.000 0.897 104 K CB -1.511 30.964 32.500 -0.042 0.000 1.264 104 K HN 0.606 nan 8.250 nan 0.000 0.468 105 G N 0.735 109.465 108.800 -0.115 0.000 2.631 105 G HA2 0.423 4.383 3.960 0.000 0.000 0.271 105 G HA3 0.423 4.383 3.960 0.000 0.000 0.271 105 G C -0.081 174.705 174.900 -0.189 0.000 1.302 105 G CA 0.238 45.236 45.100 -0.171 0.000 1.002 105 G HN 0.393 nan 8.290 nan 0.000 0.519 106 S N -1.840 113.708 115.700 -0.254 0.000 2.556 106 S HA 0.716 5.186 4.470 0.000 0.000 0.271 106 S C -1.374 173.057 174.600 -0.282 0.000 1.135 106 S CA -0.880 57.206 58.200 -0.189 0.000 0.858 106 S CB 1.694 64.843 63.200 -0.085 0.000 1.114 106 S HN 0.358 nan 8.310 nan 0.000 0.468 107 F N 0.830 120.794 119.950 0.022 0.000 2.480 107 F HA 0.693 5.220 4.527 0.000 0.000 0.329 107 F C 0.452 176.287 175.800 0.059 0.000 1.091 107 F CA -0.298 57.737 58.000 0.057 0.000 0.972 107 F CB 2.637 41.680 39.000 0.072 0.000 1.150 107 F HN 0.650 nan 8.300 nan 0.000 0.467 108 T N 4.446 119.178 114.554 0.297 0.000 2.881 108 T HA 0.634 4.984 4.350 0.000 0.000 0.291 108 T C -0.588 174.255 174.700 0.237 0.000 0.990 108 T CA -0.602 61.619 62.100 0.202 0.000 0.976 108 T CB 0.852 69.830 68.868 0.183 0.000 0.970 108 T HN 0.295 nan 8.240 nan 0.000 0.438 109 L N 1.836 123.152 121.223 0.154 0.000 2.313 109 L HA 0.710 5.050 4.340 0.000 0.000 0.268 109 L C 0.256 177.209 176.870 0.138 0.000 1.010 109 L CA -1.115 53.826 54.840 0.169 0.000 0.814 109 L CB 1.629 43.766 42.059 0.130 0.000 1.304 109 L HN 0.489 nan 8.230 nan 0.000 0.441 110 T N -0.265 114.407 114.554 0.196 0.000 2.795 110 T HA 0.459 4.809 4.350 0.000 0.000 0.282 110 T C 0.439 175.224 174.700 0.140 0.000 0.980 110 T CA -0.532 61.691 62.100 0.206 0.000 1.012 110 T CB 1.679 70.729 68.868 0.304 0.000 0.936 110 T HN 0.863 nan 8.240 nan 0.000 0.457 111 T N 0.462 115.091 114.554 0.126 0.000 1.878 111 T HA 0.840 5.190 4.350 0.000 0.000 0.182 111 T C 0.574 175.366 174.700 0.155 0.000 0.686 111 T CA -0.071 62.102 62.100 0.122 0.000 1.483 111 T CB 0.332 69.262 68.868 0.103 0.000 3.294 111 T HN 1.073 nan 8.240 nan 0.000 0.405 112 G N 0.010 108.921 108.800 0.185 0.000 2.352 112 G HA2 0.385 4.345 3.960 0.000 0.000 0.303 112 G HA3 0.385 4.345 3.960 0.000 0.000 0.303 112 G C -0.932 174.092 174.900 0.207 0.000 1.593 112 G CA -0.550 44.675 45.100 0.209 0.000 0.963 112 G HN 0.871 nan 8.290 nan 0.000 0.685 117 D N 2.086 122.515 120.400 0.048 0.000 2.552 117 D HA 0.254 4.894 4.640 0.000 0.000 0.285 117 D C -2.545 173.885 176.300 0.216 0.000 1.206 117 D CA -1.460 52.594 54.000 0.089 0.000 0.826 117 D CB 1.178 41.996 40.800 0.030 0.000 1.179 117 D HN -0.029 nan 8.370 nan 0.000 0.508 118 P HA 0.324 nan 4.420 nan 0.000 0.275 118 P C 0.087 177.460 177.300 0.122 0.000 1.228 118 P CA -0.426 62.736 63.100 0.105 0.000 0.786 118 P CB 1.173 32.901 31.700 0.046 0.000 0.927 119 I N -1.595 118.997 120.570 0.036 0.000 2.785 119 I HA 0.469 4.640 4.170 0.000 0.000 0.302 119 I C -0.221 175.859 176.117 -0.062 0.000 1.069 119 I CA -1.660 59.625 61.300 -0.025 0.000 1.045 119 I CB 1.934 39.800 38.000 -0.222 0.000 1.236 119 I HN -0.065 nan 8.210 nan 0.000 0.429 120 V N 5.196 125.083 119.914 -0.044 0.000 2.644 120 V HA -0.047 4.073 4.120 0.000 0.000 0.305 120 V C 0.841 176.914 176.094 -0.035 0.000 1.053 120 V CA 0.967 63.243 62.300 -0.041 0.000 1.186 120 V CB -0.061 31.739 31.823 -0.037 0.000 0.895 120 V HN 1.084 nan 8.190 nan 0.000 0.490 121 Q N 2.108 121.877 119.800 -0.051 0.000 2.360 121 Q HA -0.198 4.142 4.340 0.000 0.000 0.192 121 Q C 1.389 177.196 176.000 -0.321 0.000 0.615 121 Q CA 1.050 56.812 55.803 -0.069 0.000 1.355 121 Q CB -1.830 26.999 28.738 0.152 0.000 1.324 121 Q HN 1.024 nan 8.270 nan 0.000 0.885 122 G N -0.058 108.550 108.800 -0.320 0.000 2.985 122 G HA2 0.299 4.259 3.960 0.000 0.000 0.209 122 G HA3 0.299 4.259 3.960 0.000 0.000 0.209 122 G C 1.277 175.992 174.900 -0.310 0.000 1.165 122 G CA 0.710 45.535 45.100 -0.459 0.000 0.776 122 G HN 0.462 nan 8.290 nan 0.000 0.541 123 A N 0.615 123.312 122.820 -0.206 0.000 1.933 123 A HA 0.009 4.329 4.320 0.000 0.000 0.218 123 A C 2.555 180.068 177.584 -0.118 0.000 1.175 123 A CA 2.111 54.075 52.037 -0.122 0.000 0.628 123 A CB -0.544 18.407 19.000 -0.080 0.000 0.814 123 A HN 0.365 nan 8.150 nan 0.000 0.444 124 S N -0.548 115.060 115.700 -0.152 0.000 2.345 124 S HA 0.007 4.477 4.470 0.000 0.000 0.220 124 S C 2.267 176.805 174.600 -0.102 0.000 1.031 124 S CA 1.441 59.576 58.200 -0.108 0.000 0.996 124 S CB -0.505 62.641 63.200 -0.091 0.000 0.882 124 S HN 0.805 nan 8.310 nan 0.000 0.445 125 A N 2.024 124.736 122.820 -0.180 0.000 1.917 125 A HA 0.247 4.567 4.320 0.000 0.000 0.219 125 A C 1.500 179.058 177.584 -0.043 0.000 1.182 125 A CA 1.509 53.485 52.037 -0.101 0.000 0.633 125 A CB -1.526 17.374 19.000 -0.167 0.000 0.819 125 A HN 0.782 nan 8.150 nan 0.000 0.448 129 N N 1.549 120.276 118.700 0.045 0.000 2.084 129 N HA -0.085 4.655 4.740 0.000 0.000 0.190 129 N C 1.808 177.355 175.510 0.061 0.000 1.030 129 N CA 2.063 55.153 53.050 0.066 0.000 0.849 129 N CB -0.752 37.786 38.487 0.086 0.000 1.012 129 N HN 0.570 nan 8.380 nan 0.000 0.423 130 G N 0.449 109.279 108.800 0.050 0.000 2.440 130 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 130 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 130 G C 1.646 176.574 174.900 0.047 0.000 1.154 130 G CA 1.251 46.379 45.100 0.046 0.000 0.767 130 G HN 0.476 nan 8.290 nan 0.000 0.552 131 A N 0.059 122.903 122.820 0.041 0.000 1.873 131 A HA 0.100 4.420 4.320 0.000 0.000 0.215 131 A C 2.601 180.236 177.584 0.085 0.000 1.186 131 A CA 1.806 53.873 52.037 0.049 0.000 0.616 131 A CB -0.654 18.357 19.000 0.018 0.000 0.823 131 A HN 0.251 nan 8.150 nan 0.000 0.442 132 V N -0.190 119.767 119.914 0.071 0.000 2.427 132 V HA -0.208 3.912 4.120 0.000 0.000 0.248 132 V C 2.735 178.906 176.094 0.128 0.000 1.051 132 V CA 2.385 64.748 62.300 0.104 0.000 1.048 132 V CB -1.204 30.659 31.823 0.066 0.000 0.666 132 V HN 0.616 nan 8.190 nan 0.000 0.456 133 T N 0.643 115.244 114.554 0.079 0.000 2.622 133 T HA -0.232 4.118 4.350 0.000 0.000 0.266 133 T C 2.057 176.779 174.700 0.037 0.000 1.047 133 T CA 1.970 64.097 62.100 0.045 0.000 1.159 133 T CB -0.483 68.408 68.868 0.038 0.000 0.863 133 T HN 0.577 nan 8.240 nan 0.000 0.422 134 A N 0.844 123.696 122.820 0.053 0.000 1.898 134 A HA 0.019 4.339 4.320 0.000 0.000 0.216 134 A C 2.035 179.644 177.584 0.043 0.000 1.181 134 A CA 1.373 53.431 52.037 0.035 0.000 0.620 134 A CB -1.005 18.020 19.000 0.042 0.000 0.819 134 A HN 0.483 nan 8.150 nan 0.000 0.442 135 F N 1.280 121.211 119.950 -0.031 0.000 2.065 135 F HA -0.204 4.323 4.527 0.000 0.000 0.298 135 F C 2.481 178.251 175.800 -0.051 0.000 1.112 135 F CA 1.686 59.661 58.000 -0.041 0.000 1.212 135 F CB -0.526 38.446 39.000 -0.047 0.000 0.975 135 F HN 0.242 nan 8.300 nan 0.000 0.476 136 A N 0.087 122.849 122.820 -0.096 0.000 1.898 136 A HA -0.216 4.104 4.320 0.000 0.000 0.216 136 A C 2.306 179.758 177.584 -0.221 0.000 1.181 136 A CA 1.773 53.688 52.037 -0.202 0.000 0.620 136 A CB -0.903 18.085 19.000 -0.020 0.000 0.819 136 A HN 0.523 nan 8.150 nan 0.000 0.442 137 K N -0.383 119.927 120.400 -0.150 0.000 2.032 137 K HA -0.168 4.152 4.320 0.000 0.000 0.209 137 K C 2.335 178.841 176.600 -0.157 0.000 1.048 137 K CA 1.797 58.006 56.287 -0.131 0.000 0.927 137 K CB -0.244 32.203 32.500 -0.088 0.000 0.712 137 K HN 0.420 nan 8.250 nan 0.000 0.441 138 S N -0.426 115.158 115.700 -0.194 0.000 2.371 138 S HA -0.020 4.450 4.470 0.000 0.000 0.224 138 S C 1.940 176.382 174.600 -0.263 0.000 1.029 138 S CA 0.973 59.057 58.200 -0.193 0.000 0.978 138 S CB -0.252 62.853 63.200 -0.158 0.000 0.833 138 S HN 0.471 nan 8.310 nan 0.000 0.466 139 A N 1.326 123.867 122.820 -0.465 0.000 2.019 139 A HA 0.230 4.550 4.320 0.000 0.000 0.219 139 A C 2.383 179.819 177.584 -0.247 0.000 1.164 139 A CA 1.648 53.406 52.037 -0.465 0.000 0.644 139 A CB -1.214 17.273 19.000 -0.854 0.000 0.805 139 A HN 0.742 nan 8.150 nan 0.000 0.449 140 A N 0.876 123.574 122.820 -0.204 0.000 1.948 140 A HA -0.179 4.141 4.320 0.000 0.000 0.220 140 A C 2.043 179.579 177.584 -0.080 0.000 1.177 140 A CA 1.649 53.619 52.037 -0.111 0.000 0.636 140 A CB -0.842 18.098 19.000 -0.099 0.000 0.815 140 A HN 1.094 nan 8.150 nan 0.000 0.449 141 I N -3.528 116.988 120.570 -0.090 0.000 3.428 141 I HA 0.130 4.300 4.170 0.000 0.000 0.286 141 I C 0.499 176.583 176.117 -0.054 0.000 1.287 141 I CA 0.307 61.569 61.300 -0.063 0.000 1.396 141 I CB -0.102 37.862 38.000 -0.060 0.000 1.062 141 I HN 0.237 nan 8.210 nan 0.000 0.471 145 R N 0.409 120.904 120.500 -0.008 0.000 3.651 145 R HA -0.014 4.326 4.340 0.000 0.000 0.292 145 R C 0.952 177.241 176.300 -0.019 0.000 1.161 145 R CA 1.075 57.166 56.100 -0.014 0.000 0.787 145 R CB -2.296 27.993 30.300 -0.018 0.000 1.249 145 R HN 1.328 nan 8.270 nan 0.000 0.476 146 G N 0.008 108.799 108.800 -0.015 0.000 2.166 146 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 146 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 146 G C 0.418 175.305 174.900 -0.021 0.000 0.986 146 G CA 0.454 45.544 45.100 -0.017 0.000 0.683 146 G HN 0.467 nan 8.290 nan 0.000 0.527 147 I N 0.561 121.120 120.570 -0.018 0.000 2.752 147 I HA 0.208 4.378 4.170 0.000 0.000 0.287 147 I C 1.233 177.355 176.117 0.008 0.000 1.188 147 I CA 0.303 61.591 61.300 -0.021 0.000 1.427 147 I CB 0.380 38.375 38.000 -0.008 0.000 1.365 147 I HN 0.151 nan 8.210 nan 0.000 0.585 148 R N 6.013 126.515 120.500 0.004 0.000 2.787 148 R HA 0.805 5.145 4.340 0.000 0.000 0.271 148 R C -0.907 175.449 176.300 0.093 0.000 0.993 148 R CA -0.988 55.128 56.100 0.028 0.000 0.993 148 R CB 2.474 32.778 30.300 0.007 0.000 1.155 148 R HN 0.549 nan 8.270 nan 0.000 0.486 149 I N 1.034 121.651 120.570 0.079 0.000 2.644 149 I HA 0.394 4.564 4.170 0.000 0.000 0.291 149 I C -1.673 174.448 176.117 0.007 0.000 1.180 149 I CA -0.560 60.809 61.300 0.115 0.000 1.040 149 I CB 1.795 39.874 38.000 0.131 0.000 1.255 149 I HN 0.637 nan 8.210 nan 0.000 0.422 150 N N 3.657 122.358 118.700 0.001 0.000 2.571 150 N HA 0.563 5.303 4.740 0.000 0.000 0.273 150 N C -1.351 174.101 175.510 -0.098 0.000 1.340 150 N CA -0.472 52.501 53.050 -0.127 0.000 0.789 150 N CB 2.385 40.746 38.487 -0.210 0.000 1.514 150 N HN 0.618 nan 8.380 nan 0.000 0.499 151 T N -2.663 111.783 114.554 -0.180 0.000 2.908 151 T HA 0.699 5.049 4.350 0.000 0.000 0.290 151 T C -0.580 174.012 174.700 -0.180 0.000 1.034 151 T CA -0.622 61.404 62.100 -0.123 0.000 1.010 151 T CB 1.286 70.124 68.868 -0.051 0.000 1.068 151 T HN 0.109 nan 8.240 nan 0.000 0.481 152 V N 1.901 121.697 119.914 -0.196 0.000 2.448 152 V HA 0.656 4.776 4.120 0.000 0.000 0.295 152 V C 0.063 176.139 176.094 -0.029 0.000 1.025 152 V CA -0.771 61.404 62.300 -0.208 0.000 0.859 152 V CB 1.748 33.169 31.823 -0.670 0.000 0.988 152 V HN 1.066 nan 8.190 nan 0.000 0.431 153 S N 7.036 122.754 115.700 0.030 0.000 2.528 153 S HA 0.513 4.983 4.470 0.000 0.000 0.303 153 S C -2.508 172.256 174.600 0.273 0.000 1.123 153 S CA -1.427 56.872 58.200 0.165 0.000 1.138 153 S CB 0.864 64.180 63.200 0.194 0.000 0.984 153 S HN 0.596 nan 8.310 nan 0.000 0.474 154 P HA 0.190 nan 4.420 nan 0.000 0.279 154 P C -0.273 177.194 177.300 0.278 0.000 1.239 154 P CA -0.438 62.818 63.100 0.260 0.000 0.789 154 P CB 0.555 32.373 31.700 0.197 0.000 0.933 155 N N 0.468 119.329 118.700 0.269 0.000 2.288 155 N HA 0.089 4.829 4.740 0.000 0.000 0.237 155 N C -0.179 175.302 175.510 -0.049 0.000 1.311 155 N CA -0.635 52.478 53.050 0.105 0.000 0.909 155 N CB 0.465 39.032 38.487 0.132 0.000 1.167 155 N HN 0.172 nan 8.380 nan 0.000 0.476 156 V N 2.428 122.188 119.914 -0.257 0.000 2.694 156 V HA 0.050 4.170 4.120 0.000 0.000 0.306 156 V C -0.080 175.927 176.094 -0.146 0.000 1.054 156 V CA 0.121 62.178 62.300 -0.404 0.000 1.161 156 V CB -0.175 31.127 31.823 -0.868 0.000 0.916 156 V HN 0.364 nan 8.190 nan 0.000 0.490 157 L N 6.319 127.498 121.223 -0.073 0.000 2.371 157 L HA 0.348 4.688 4.340 0.000 0.000 0.272 157 L C 1.477 178.357 176.870 0.016 0.000 1.124 157 L CA -0.177 54.652 54.840 -0.018 0.000 0.816 157 L CB 0.665 42.727 42.059 0.004 0.000 1.129 157 L HN 0.730 nan 8.230 nan 0.000 0.448 158 E N 1.193 121.379 120.200 -0.022 0.000 2.118 158 E HA -0.232 4.118 4.350 0.000 0.000 0.195 158 E C 1.317 177.966 176.600 0.082 0.000 0.992 158 E CA 1.397 57.789 56.400 -0.015 0.000 0.804 158 E CB 0.202 29.871 29.700 -0.053 0.000 0.741 158 E HN 0.613 nan 8.360 nan 0.000 0.458 159 E N -0.054 120.180 120.200 0.056 0.000 2.347 159 E HA -0.032 4.318 4.350 0.000 0.000 0.196 159 E C 1.276 177.922 176.600 0.077 0.000 1.008 159 E CA 0.571 57.006 56.400 0.058 0.000 0.852 159 E CB 0.240 29.957 29.700 0.029 0.000 0.783 159 E HN -0.039 nan 8.360 nan 0.000 0.505 160 S N -0.524 115.234 115.700 0.097 0.000 2.554 160 S HA 0.060 4.530 4.470 0.000 0.000 0.226 160 S C 0.766 175.461 174.600 0.159 0.000 0.980 160 S CA -0.643 57.608 58.200 0.086 0.000 0.939 160 S CB -0.074 63.146 63.200 0.033 0.000 0.832 160 S HN 0.447 nan 8.310 nan 0.000 0.486 161 W N 2.520 123.814 121.300 -0.010 0.000 2.388 161 W HA -0.141 4.519 4.660 0.000 0.000 0.294 161 W C 0.772 177.314 176.519 0.040 0.000 1.212 161 W CA 0.882 58.234 57.345 0.012 0.000 1.271 161 W CB -0.041 29.426 29.460 0.013 0.000 1.126 161 W HN 0.258 nan 8.180 nan 0.000 0.535 162 D N 0.444 120.878 120.400 0.058 0.000 2.149 162 D HA -0.193 4.447 4.640 0.000 0.000 0.198 162 D C 1.912 178.159 176.300 -0.088 0.000 0.990 162 D CA 1.658 55.629 54.000 -0.049 0.000 0.839 162 D CB -0.197 40.615 40.800 0.020 0.000 0.948 162 D HN 0.167 nan 8.370 nan 0.000 0.460 163 K N -0.616 119.762 120.400 -0.036 0.000 2.211 163 K HA 0.170 4.490 4.320 0.000 0.000 0.201 163 K C 1.770 178.382 176.600 0.019 0.000 1.052 163 K CA 0.249 56.528 56.287 -0.014 0.000 0.973 163 K CB 0.376 32.876 32.500 -0.000 0.000 0.766 163 K HN 0.089 nan 8.250 nan 0.000 0.466 164 L N 0.298 121.524 121.223 0.005 0.000 2.554 164 L HA 0.058 4.398 4.340 0.000 0.000 0.225 164 L C 2.055 178.983 176.870 0.095 0.000 1.104 164 L CA 0.154 55.087 54.840 0.154 0.000 0.866 164 L CB -0.083 42.075 42.059 0.165 0.000 1.047 164 L HN 0.248 nan 8.230 nan 0.000 0.468 165 E N 1.703 121.645 120.200 -0.430 0.000 2.086 165 E HA -0.255 4.095 4.350 0.000 0.000 0.205 165 E C -0.579 175.857 176.600 -0.274 0.000 1.027 165 E CA 2.014 57.929 56.400 -0.809 0.000 0.830 165 E CB -0.841 28.201 29.700 -1.096 0.000 0.751 165 E HN 0.304 nan 8.360 nan 0.000 0.456 166 P HA -0.151 nan 4.420 nan 0.000 0.217 166 P C 0.907 178.056 177.300 -0.252 0.000 1.148 166 P CA 1.327 64.297 63.100 -0.217 0.000 0.828 166 P CB -0.245 31.280 31.700 -0.291 0.000 0.783 167 F N -3.415 116.443 119.950 -0.153 0.000 2.512 167 F HA 0.127 4.654 4.527 0.000 0.000 0.296 167 F C 1.109 176.579 175.800 -0.551 0.000 1.110 167 F CA 0.766 58.571 58.000 -0.324 0.000 1.446 167 F CB -0.220 38.539 39.000 -0.401 0.000 1.092 167 F HN -0.193 nan 8.300 nan 0.000 0.554 168 F N -0.043 119.916 119.950 0.016 0.000 2.749 168 F HA 0.224 4.751 4.527 0.000 0.000 0.380 168 F C 0.124 176.065 175.800 0.236 0.000 1.365 168 F CA -0.843 57.088 58.000 -0.114 0.000 1.186 168 F CB -0.100 38.794 39.000 -0.178 0.000 1.080 168 F HN -0.260 nan 8.300 nan 0.000 0.513 169 E N 0.342 120.721 120.200 0.299 0.000 2.415 169 E HA 0.324 4.674 4.350 0.000 0.000 0.263 169 E C 1.222 178.090 176.600 0.448 0.000 0.995 169 E CA 0.998 57.581 56.400 0.305 0.000 0.915 169 E CB 0.620 30.406 29.700 0.144 0.000 0.951 169 E HN 0.619 nan 8.360 nan 0.000 0.449 170 G N 3.132 112.195 108.800 0.439 0.000 2.179 170 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 170 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 170 G C 0.081 175.188 174.900 0.345 0.000 0.977 170 G CA -0.255 45.044 45.100 0.333 0.000 0.641 170 G HN 0.488 nan 8.290 nan 0.000 0.533 171 F N -0.593 119.545 119.950 0.313 0.000 2.444 171 F HA 0.586 5.113 4.527 0.000 0.000 0.331 171 F C 0.708 176.507 175.800 -0.001 0.000 1.167 171 F CA -0.634 57.488 58.000 0.203 0.000 1.262 171 F CB 0.891 40.085 39.000 0.324 0.000 1.196 171 F HN 0.073 nan 8.300 nan 0.000 0.583 172 L N 5.834 127.085 121.223 0.046 0.000 2.295 172 L HA 0.476 4.816 4.340 0.000 0.000 0.281 172 L C -2.315 174.418 176.870 -0.230 0.000 1.018 172 L CA -2.218 52.527 54.840 -0.159 0.000 0.841 172 L CB 0.374 42.376 42.059 -0.094 0.000 1.218 172 L HN 0.192 nan 8.230 nan 0.000 0.424 173 P HA 0.226 nan 4.420 nan 0.000 0.272 173 P C -0.972 176.200 177.300 -0.213 0.000 1.240 173 P CA -0.224 62.639 63.100 -0.393 0.000 0.791 173 P CB 1.154 32.466 31.700 -0.646 0.000 0.978 174 V N -3.573 116.274 119.914 -0.112 0.000 2.715 174 V HA 0.608 4.728 4.120 0.000 0.000 0.310 174 V C -2.775 173.298 176.094 -0.036 0.000 1.054 174 V CA -3.222 59.048 62.300 -0.050 0.000 0.928 174 V CB 1.287 33.118 31.823 0.015 0.000 1.007 174 V HN 0.308 nan 8.190 nan 0.000 0.437 175 P HA 0.304 nan 4.420 nan 0.000 0.271 175 P C 0.727 178.034 177.300 0.011 0.000 1.216 175 P CA 0.242 63.336 63.100 -0.011 0.000 0.771 175 P CB 1.312 33.006 31.700 -0.011 0.000 0.864 176 A N 4.359 127.187 122.820 0.013 0.000 1.948 176 A HA -0.224 4.096 4.320 0.000 0.000 0.220 176 A C 2.144 179.746 177.584 0.031 0.000 1.177 176 A CA 2.282 54.334 52.037 0.025 0.000 0.636 176 A CB -1.635 17.372 19.000 0.010 0.000 0.815 176 A HN 0.552 nan 8.150 nan 0.000 0.449 177 A N -0.628 122.203 122.820 0.018 0.000 2.024 177 A HA -0.195 4.125 4.320 0.000 0.000 0.220 177 A C 2.115 179.717 177.584 0.030 0.000 1.164 177 A CA 2.028 54.076 52.037 0.018 0.000 0.643 177 A CB -0.390 18.613 19.000 0.006 0.000 0.806 177 A HN 0.588 nan 8.150 nan 0.000 0.451 178 K N -0.408 120.011 120.400 0.032 0.000 2.116 178 K HA -0.004 4.316 4.320 0.000 0.000 0.203 178 K C 1.745 178.383 176.600 0.064 0.000 1.052 178 K CA 1.177 57.483 56.287 0.032 0.000 0.952 178 K CB -0.113 32.398 32.500 0.020 0.000 0.729 178 K HN 0.258 nan 8.250 nan 0.000 0.446 179 V N 1.521 121.494 119.914 0.099 0.000 2.407 179 V HA -0.221 3.899 4.120 0.000 0.000 0.248 179 V C 2.426 178.692 176.094 0.287 0.000 1.055 179 V CA 1.900 64.307 62.300 0.178 0.000 1.049 179 V CB -0.737 31.215 31.823 0.215 0.000 0.662 179 V HN 0.417 nan 8.190 nan 0.000 0.455 180 A N 0.036 122.981 122.820 0.208 0.000 1.940 180 A HA -0.261 4.059 4.320 0.000 0.000 0.219 180 A C 2.393 180.103 177.584 0.209 0.000 1.176 180 A CA 1.953 54.115 52.037 0.209 0.000 0.631 180 A CB -0.550 18.492 19.000 0.070 0.000 0.814 180 A HN 0.502 nan 8.150 nan 0.000 0.446 181 R N -0.701 119.867 120.500 0.114 0.000 2.105 181 R HA -0.152 4.188 4.340 0.000 0.000 0.239 181 R C 2.420 178.741 176.300 0.036 0.000 1.135 181 R CA 1.249 57.383 56.100 0.057 0.000 0.967 181 R CB -0.452 29.851 30.300 0.005 0.000 0.861 181 R HN 0.544 nan 8.270 nan 0.000 0.442 182 A N 0.213 123.053 122.820 0.034 0.000 1.972 182 A HA -0.136 4.184 4.320 0.000 0.000 0.219 182 A C 1.844 179.397 177.584 -0.052 0.000 1.169 182 A CA 1.096 53.076 52.037 -0.095 0.000 0.635 182 A CB -0.496 18.459 19.000 -0.075 0.000 0.810 182 A HN 0.216 nan 8.150 nan 0.000 0.446 183 F N -0.188 119.802 119.950 0.065 0.000 2.146 183 F HA -0.096 4.431 4.527 0.000 0.000 0.298 183 F C 2.369 178.242 175.800 0.122 0.000 1.096 183 F CA 1.683 59.747 58.000 0.107 0.000 1.275 183 F CB -0.234 38.824 39.000 0.096 0.000 1.008 183 F HN 0.378 nan 8.300 nan 0.000 0.480 184 E N 0.812 121.192 120.200 0.300 0.000 2.085 184 E HA -0.291 4.059 4.350 0.000 0.000 0.194 184 E C 2.280 179.031 176.600 0.252 0.000 0.994 184 E CA 1.446 58.028 56.400 0.303 0.000 0.801 184 E CB -0.136 29.664 29.700 0.168 0.000 0.743 184 E HN 0.323 nan 8.360 nan 0.000 0.453 185 K N 0.186 120.626 120.400 0.068 0.000 2.063 185 K HA -0.165 4.155 4.320 0.000 0.000 0.208 185 K C 2.339 178.959 176.600 0.033 0.000 1.048 185 K CA 1.545 57.804 56.287 -0.047 0.000 0.928 185 K CB -0.264 32.027 32.500 -0.348 0.000 0.713 185 K HN 0.035 nan 8.250 nan 0.000 0.442 186 S N -0.116 115.648 115.700 0.106 0.000 2.356 186 S HA -0.104 4.366 4.470 0.000 0.000 0.223 186 S C 1.912 176.571 174.600 0.097 0.000 1.032 186 S CA 1.420 59.745 58.200 0.210 0.000 1.005 186 S CB -0.202 63.124 63.200 0.210 0.000 0.867 186 S HN 0.217 nan 8.310 nan 0.000 0.449 187 V N 0.404 120.361 119.914 0.071 0.000 2.307 187 V HA -0.051 4.069 4.120 0.000 0.000 0.245 187 V C 1.932 177.836 176.094 -0.318 0.000 1.045 187 V CA 1.861 64.073 62.300 -0.146 0.000 1.024 187 V CB -0.772 30.935 31.823 -0.193 0.000 0.651 187 V HN 0.539 nan 8.190 nan 0.000 0.449 188 F N 0.095 120.064 119.950 0.032 0.000 2.714 188 F HA 0.421 4.948 4.527 0.000 0.000 0.294 188 F C 1.733 177.539 175.800 0.010 0.000 1.120 188 F CA 0.281 58.290 58.000 0.015 0.000 1.398 188 F CB -0.466 38.539 39.000 0.009 0.000 1.120 188 F HN 0.167 nan 8.300 nan 0.000 0.589 189 G N -0.343 108.542 108.800 0.142 0.000 2.516 189 G HA2 0.430 4.390 3.960 0.000 0.000 0.276 189 G HA3 0.430 4.390 3.960 0.000 0.000 0.276 189 G C 0.325 175.260 174.900 0.060 0.000 1.390 189 G CA 0.122 45.274 45.100 0.088 0.000 1.050 189 G HN 0.214 nan 8.290 nan 0.000 0.519 190 A N -1.274 121.580 122.820 0.056 0.000 2.624 190 A HA 0.416 4.736 4.320 0.000 0.000 0.287 190 A C 0.608 178.217 177.584 0.042 0.000 1.087 190 A CA -0.161 51.899 52.037 0.037 0.000 0.964 190 A CB 0.157 19.173 19.000 0.027 0.000 1.231 190 A HN 0.530 nan 8.150 nan 0.000 0.551 191 Q N -0.350 119.494 119.800 0.074 0.000 2.221 191 Q HA 0.597 4.937 4.340 0.000 0.000 0.242 191 Q C -0.456 175.568 176.000 0.040 0.000 0.940 191 Q CA -0.154 55.692 55.803 0.072 0.000 0.896 191 Q CB 1.568 30.392 28.738 0.143 0.000 1.226 191 Q HN 0.211 nan 8.270 nan 0.000 0.463 192 T N -1.278 113.275 114.554 -0.002 0.000 2.900 192 T HA 0.520 4.870 4.350 0.000 0.000 0.303 192 T C 0.099 174.755 174.700 -0.074 0.000 1.142 192 T CA 0.428 62.508 62.100 -0.032 0.000 1.007 192 T CB 1.223 70.079 68.868 -0.019 0.000 1.156 192 T HN 0.845 nan 8.240 nan 0.000 0.490 193 G N 2.413 111.153 108.800 -0.099 0.000 2.160 193 G HA2 -0.153 3.807 3.960 0.000 0.000 0.251 193 G HA3 -0.153 3.807 3.960 0.000 0.000 0.251 193 G C -0.142 174.658 174.900 -0.167 0.000 1.008 193 G CA 0.328 45.355 45.100 -0.121 0.000 0.724 193 G HN 0.677 nan 8.290 nan 0.000 0.514 194 E N -0.102 119.937 120.200 -0.268 0.000 2.227 194 E HA 0.604 4.954 4.350 0.000 0.000 0.268 194 E C -0.168 176.138 176.600 -0.491 0.000 0.990 194 E CA -0.344 55.810 56.400 -0.409 0.000 0.856 194 E CB 1.741 31.049 29.700 -0.654 0.000 1.159 194 E HN 0.264 nan 8.360 nan 0.000 0.401 195 S N 1.966 117.428 115.700 -0.396 0.000 2.594 195 S HA 0.341 4.811 4.470 0.000 0.000 0.322 195 S C -1.307 173.129 174.600 -0.272 0.000 1.085 195 S CA -0.638 57.383 58.200 -0.299 0.000 1.116 195 S CB -0.143 62.975 63.200 -0.135 0.000 0.979 195 S HN 0.271 nan 8.310 nan 0.000 0.465 196 Y N 3.748 123.971 120.300 -0.128 0.000 2.504 196 Y HA 0.321 4.871 4.550 0.000 0.000 0.351 196 Y C 0.908 176.677 175.900 -0.219 0.000 0.988 196 Y CA -0.685 57.321 58.100 -0.158 0.000 1.239 196 Y CB 0.403 38.772 38.460 -0.151 0.000 1.128 196 Y HN 0.556 nan 8.280 nan 0.000 0.525 197 Q N 2.266 121.962 119.800 -0.173 0.000 2.267 197 Q HA 0.489 4.829 4.340 0.000 0.000 0.255 197 Q C -0.741 175.023 176.000 -0.394 0.000 0.923 197 Q CA -0.617 54.841 55.803 -0.576 0.000 0.925 197 Q CB 1.631 29.737 28.738 -1.053 0.000 1.195 197 Q HN 0.428 nan 8.270 nan 0.000 0.417 198 V N 4.277 124.048 119.914 -0.240 0.000 2.266 198 V HA 0.297 4.417 4.120 0.000 0.000 0.266 198 V C -0.759 175.456 176.094 0.202 0.000 1.036 198 V CA -0.596 61.696 62.300 -0.013 0.000 0.828 198 V CB -0.724 31.133 31.823 0.055 0.000 1.081 198 V HN 0.718 nan 8.190 nan 0.000 0.449 199 Y N 0.000 120.323 120.300 0.038 0.000 2.660 199 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 199 Y CA 0.000 58.124 58.100 0.040 0.000 1.940 199 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 199 Y HN 0.000 nan 8.280 nan 0.000 0.758