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 1kyv_1_D DATA FIRST_RESID 12 DATA SEQUENCE DLKGPELRIL IVHARWNLQA IEPLVKGAVE TMIEKHDVKL ENIDIESVPG DATA SEQUENCE SWELPQGIRA SIARNTYDAV IGIGVLIKGS TMHFEYISEA VVHGLMRVGL DATA SEQUENCE DSGVPVILGL LTVLNEEQAL YRAGLNGGHN HGNDWGSAAV EMGLKAL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.301 176.300 0.002 0.000 2.045 12 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 12 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 13 L N 1.712 122.962 121.223 0.046 0.000 2.276 13 L HA 0.423 4.763 4.340 -0.000 0.000 0.286 13 L C -0.015 176.940 176.870 0.141 0.000 1.061 13 L CA -0.148 54.761 54.840 0.114 0.000 0.807 13 L CB 0.822 42.989 42.059 0.180 0.000 1.177 13 L HN -0.310 nan 8.230 nan 0.000 0.429 14 K N 2.704 123.159 120.400 0.091 0.000 2.345 14 K HA 0.534 4.854 4.320 -0.000 0.000 0.255 14 K C 0.045 176.695 176.600 0.084 0.000 0.934 14 K CA -0.490 55.847 56.287 0.084 0.000 0.801 14 K CB 2.269 34.790 32.500 0.035 0.000 1.137 14 K HN 0.714 nan 8.250 nan 0.000 0.424 15 G N 3.388 112.245 108.800 0.094 0.000 4.876 15 G HA2 0.171 4.131 3.960 -0.000 0.000 0.304 15 G HA3 0.171 4.131 3.960 -0.000 0.000 0.304 15 G C -1.415 173.519 174.900 0.056 0.000 1.396 15 G CA -0.918 44.222 45.100 0.067 0.000 0.978 15 G HN 0.254 nan 8.290 nan 0.000 0.565 16 P HA -0.127 nan 4.420 nan 0.000 0.221 16 P C 0.722 178.042 177.300 0.033 0.000 1.145 16 P CA 1.144 64.267 63.100 0.038 0.000 0.795 16 P CB 0.585 32.303 31.700 0.029 0.000 0.775 17 E N -0.932 119.287 120.200 0.031 0.000 2.481 17 E HA 0.171 4.521 4.350 -0.000 0.000 0.198 17 E C 0.542 177.159 176.600 0.029 0.000 1.027 17 E CA -0.354 56.062 56.400 0.025 0.000 0.900 17 E CB 0.073 29.784 29.700 0.019 0.000 0.993 17 E HN 0.301 nan 8.360 nan 0.000 0.482 18 L N 1.701 122.947 121.223 0.038 0.000 2.426 18 L HA 0.217 4.557 4.340 -0.000 0.000 0.271 18 L C 0.354 177.261 176.870 0.061 0.000 1.169 18 L CA 0.072 54.939 54.840 0.046 0.000 0.836 18 L CB 0.528 42.615 42.059 0.046 0.000 1.112 18 L HN -0.132 nan 8.230 nan 0.000 0.465 19 R N 3.472 124.021 120.500 0.082 0.000 2.310 19 R HA 0.556 4.896 4.340 -0.000 0.000 0.324 19 R C -1.152 175.285 176.300 0.227 0.000 0.955 19 R CA -0.542 55.641 56.100 0.139 0.000 0.830 19 R CB 1.275 31.629 30.300 0.090 0.000 1.154 19 R HN 0.393 nan 8.270 nan 0.000 0.458 20 I N 3.430 124.111 120.570 0.184 0.000 2.441 20 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 20 I C -0.881 175.217 176.117 -0.032 0.000 0.994 20 I CA -0.803 60.553 61.300 0.094 0.000 1.144 20 I CB 1.789 39.811 38.000 0.036 0.000 1.314 20 I HN 0.362 nan 8.210 nan 0.000 0.445 21 L N 7.732 128.777 121.223 -0.296 0.000 2.317 21 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 21 L C -1.055 175.665 176.870 -0.250 0.000 1.024 21 L CA -0.002 54.512 54.840 -0.543 0.000 0.810 21 L CB 0.969 42.324 42.059 -1.174 0.000 1.240 21 L HN 0.435 nan 8.230 nan 0.000 0.427 22 I N 5.676 126.153 120.570 -0.155 0.000 2.439 22 I HA 0.411 4.581 4.170 -0.000 0.000 0.285 22 I C -1.072 175.024 176.117 -0.034 0.000 1.021 22 I CA -0.725 60.543 61.300 -0.052 0.000 1.091 22 I CB 1.946 39.964 38.000 0.030 0.000 1.242 22 I HN 0.276 nan 8.210 nan 0.000 0.439 23 V N 5.950 125.836 119.914 -0.046 0.000 2.448 23 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 23 V C -0.700 175.402 176.094 0.013 0.000 1.025 23 V CA -0.605 61.657 62.300 -0.064 0.000 0.859 23 V CB 1.488 33.250 31.823 -0.102 0.000 0.988 23 V HN 0.842 nan 8.190 nan 0.000 0.431 24 H N 2.474 121.541 119.070 -0.004 0.000 2.768 24 H HA 0.903 5.459 4.556 -0.000 0.000 0.371 24 H C -0.274 175.082 175.328 0.046 0.000 1.151 24 H CA -0.292 55.769 56.048 0.023 0.000 1.165 24 H CB 1.565 31.355 29.762 0.045 0.000 1.722 24 H HN 0.773 nan 8.280 nan 0.000 0.543 25 A N 1.875 124.807 122.820 0.186 0.000 2.259 25 A HA 0.439 4.759 4.320 -0.000 0.000 0.278 25 A C 0.695 178.465 177.584 0.309 0.000 1.107 25 A CA -0.809 51.332 52.037 0.173 0.000 0.828 25 A CB 0.467 19.569 19.000 0.171 0.000 1.111 25 A HN 0.897 nan 8.150 nan 0.000 0.498 26 R N -1.362 119.310 120.500 0.287 0.000 2.437 26 R HA 0.065 4.405 4.340 -0.000 0.000 0.257 26 R C -1.111 175.351 176.300 0.269 0.000 0.927 26 R CA -0.232 56.029 56.100 0.268 0.000 1.078 26 R CB 0.339 30.744 30.300 0.175 0.000 1.161 26 R HN 0.715 nan 8.270 nan 0.000 0.529 27 W N 1.800 123.157 121.300 0.096 0.000 2.272 27 W HA 0.135 4.795 4.660 -0.000 0.000 0.318 27 W C 0.445 177.012 176.519 0.080 0.000 1.255 27 W CA 0.305 57.698 57.345 0.080 0.000 1.200 27 W CB 0.344 29.855 29.460 0.085 0.000 1.170 27 W HN 0.163 nan 8.180 nan 0.000 0.549 28 N N 1.893 120.746 118.700 0.255 0.000 2.756 28 N HA -0.248 4.492 4.740 -0.000 0.000 0.248 28 N C 0.603 176.190 175.510 0.129 0.000 1.062 28 N CA 0.465 53.622 53.050 0.177 0.000 0.696 28 N CB -1.501 37.113 38.487 0.211 0.000 0.946 28 N HN 0.481 nan 8.380 nan 0.000 0.548 29 L N -0.239 121.041 121.223 0.096 0.000 2.129 29 L HA -0.289 4.050 4.340 -0.000 0.000 0.212 29 L C 2.598 179.492 176.870 0.040 0.000 1.087 29 L CA 1.794 56.673 54.840 0.066 0.000 0.757 29 L CB -0.261 41.827 42.059 0.048 0.000 0.896 29 L HN 0.557 nan 8.230 nan 0.000 0.434 30 Q N -0.405 119.419 119.800 0.040 0.000 2.152 30 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 30 Q C 2.116 178.134 176.000 0.030 0.000 0.985 30 Q CA 2.058 57.879 55.803 0.029 0.000 0.863 30 Q CB -0.017 28.740 28.738 0.031 0.000 0.904 30 Q HN 0.590 nan 8.270 nan 0.000 0.422 31 A N -0.140 122.710 122.820 0.050 0.000 1.997 31 A HA 0.009 4.329 4.320 -0.000 0.000 0.212 31 A C 1.839 179.452 177.584 0.048 0.000 1.178 31 A CA 0.230 52.298 52.037 0.052 0.000 0.698 31 A CB -0.100 18.947 19.000 0.078 0.000 0.842 31 A HN 0.348 nan 8.150 nan 0.000 0.458 32 I N 0.602 121.204 120.570 0.054 0.000 2.142 32 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 32 I C 2.302 178.391 176.117 -0.047 0.000 1.078 32 I CA 1.584 62.901 61.300 0.029 0.000 1.343 32 I CB -1.645 36.372 38.000 0.028 0.000 1.046 32 I HN 0.458 nan 8.210 nan 0.000 0.405 33 E N 0.781 120.943 120.200 -0.064 0.000 2.065 33 E HA -0.237 4.113 4.350 -0.000 0.000 0.201 33 E C -0.308 176.256 176.600 -0.060 0.000 1.016 33 E CA 1.784 58.135 56.400 -0.082 0.000 0.818 33 E CB -1.295 28.374 29.700 -0.051 0.000 0.749 33 E HN 0.432 nan 8.360 nan 0.000 0.453 34 P HA -0.147 nan 4.420 nan 0.000 0.217 34 P C 1.367 178.626 177.300 -0.069 0.000 1.150 34 P CA 1.091 64.158 63.100 -0.055 0.000 0.832 34 P CB -0.015 31.654 31.700 -0.053 0.000 0.787 35 L N -1.393 119.802 121.223 -0.047 0.000 2.027 35 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 35 L C 2.386 179.260 176.870 0.006 0.000 1.074 35 L CA 1.313 56.131 54.840 -0.036 0.000 0.745 35 L CB -1.174 40.946 42.059 0.101 0.000 0.898 35 L HN -0.141 nan 8.230 nan 0.000 0.433 36 V N 0.114 120.026 119.914 -0.002 0.000 2.295 36 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 36 V C 2.579 178.666 176.094 -0.012 0.000 1.049 36 V CA 2.049 64.345 62.300 -0.007 0.000 1.024 36 V CB -0.558 31.203 31.823 -0.105 0.000 0.648 36 V HN 0.439 nan 8.190 nan 0.000 0.447 37 K N 0.243 120.622 120.400 -0.036 0.000 2.009 37 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 37 K C 2.188 178.767 176.600 -0.035 0.000 1.049 37 K CA 1.890 58.158 56.287 -0.031 0.000 0.929 37 K CB -0.765 31.712 32.500 -0.039 0.000 0.714 37 K HN 0.481 nan 8.250 nan 0.000 0.440 38 G N 0.214 108.976 108.800 -0.063 0.000 2.442 38 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 38 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 38 G C 1.544 176.408 174.900 -0.060 0.000 1.141 38 G CA 1.067 46.114 45.100 -0.088 0.000 0.763 38 G HN 0.481 nan 8.290 nan 0.000 0.554 39 A N 0.038 122.841 122.820 -0.029 0.000 1.873 39 A HA 0.109 4.429 4.320 -0.000 0.000 0.215 39 A C 2.628 180.227 177.584 0.024 0.000 1.186 39 A CA 1.822 53.871 52.037 0.019 0.000 0.616 39 A CB -0.699 18.358 19.000 0.095 0.000 0.823 39 A HN 0.247 nan 8.150 nan 0.000 0.442 40 V N 0.172 120.100 119.914 0.022 0.000 2.237 40 V HA -0.298 3.821 4.120 -0.000 0.000 0.245 40 V C 2.448 178.558 176.094 0.026 0.000 1.046 40 V CA 2.388 64.703 62.300 0.026 0.000 1.007 40 V CB -0.989 30.847 31.823 0.022 0.000 0.638 40 V HN 0.639 nan 8.190 nan 0.000 0.445 41 E N -0.163 120.045 120.200 0.013 0.000 2.070 41 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 41 E C 2.277 178.895 176.600 0.031 0.000 1.004 41 E CA 2.031 58.439 56.400 0.013 0.000 0.805 41 E CB -0.337 29.360 29.700 -0.005 0.000 0.744 41 E HN 0.604 nan 8.360 nan 0.000 0.451 42 T N 0.950 115.524 114.554 0.034 0.000 2.746 42 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 42 T C 1.903 176.705 174.700 0.171 0.000 1.039 42 T CA 1.218 63.367 62.100 0.082 0.000 1.142 42 T CB -0.124 68.782 68.868 0.063 0.000 0.866 42 T HN 0.143 nan 8.240 nan 0.000 0.444 43 M N 0.134 119.802 119.600 0.113 0.000 2.086 43 M HA -0.027 4.453 4.480 -0.000 0.000 0.261 43 M C 2.209 178.595 176.300 0.142 0.000 1.067 43 M CA 1.642 57.017 55.300 0.124 0.000 1.116 43 M CB -0.560 32.064 32.600 0.041 0.000 1.348 43 M HN 0.231 nan 8.290 nan 0.000 0.407 44 I N 0.137 120.759 120.570 0.086 0.000 2.094 44 I HA -0.275 3.894 4.170 -0.000 0.000 0.234 44 I C 2.201 178.350 176.117 0.053 0.000 1.063 44 I CA 1.581 62.918 61.300 0.063 0.000 1.328 44 I CB -0.520 37.505 38.000 0.041 0.000 1.058 44 I HN 0.294 nan 8.210 nan 0.000 0.400 45 E N 0.343 120.567 120.200 0.040 0.000 2.209 45 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 45 E C 1.912 178.508 176.600 -0.006 0.000 0.993 45 E CA 1.122 57.531 56.400 0.016 0.000 0.819 45 E CB -0.011 29.694 29.700 0.009 0.000 0.745 45 E HN 0.378 nan 8.360 nan 0.000 0.477 46 K N -0.651 119.751 120.400 0.004 0.000 2.425 46 K HA 0.047 4.367 4.320 -0.000 0.000 0.201 46 K C 0.554 176.942 176.600 -0.353 0.000 1.128 46 K CA 0.220 56.423 56.287 -0.140 0.000 1.000 46 K CB 0.516 32.938 32.500 -0.130 0.000 0.961 46 K HN 0.079 nan 8.250 nan 0.000 0.555 47 H N -0.059 119.016 119.070 0.010 0.000 3.078 47 H HA 0.195 4.751 4.556 -0.000 0.000 0.263 47 H C -0.872 174.464 175.328 0.014 0.000 1.177 47 H CA -0.093 55.963 56.048 0.013 0.000 1.128 47 H CB 0.901 30.674 29.762 0.018 0.000 1.623 47 H HN 0.158 nan 8.280 nan 0.000 0.592 48 D N 0.232 120.680 120.400 0.080 0.000 2.772 48 D HA -0.146 4.494 4.640 -0.000 0.000 0.233 48 D C -0.401 175.938 176.300 0.066 0.000 1.143 48 D CA 0.426 54.459 54.000 0.055 0.000 0.700 48 D CB -1.604 39.217 40.800 0.035 0.000 1.076 48 D HN 0.169 nan 8.370 nan 0.000 0.430 49 V N 0.155 120.119 119.914 0.083 0.000 2.732 49 V HA 0.110 4.230 4.120 -0.000 0.000 0.297 49 V C 1.093 177.219 176.094 0.052 0.000 1.060 49 V CA -0.172 62.169 62.300 0.067 0.000 1.038 49 V CB 1.495 33.358 31.823 0.068 0.000 1.003 49 V HN -0.028 nan 8.190 nan 0.000 0.481 50 K N 3.631 124.058 120.400 0.046 0.000 2.201 50 K HA 0.317 4.637 4.320 -0.000 0.000 0.278 50 K C 0.961 177.586 176.600 0.041 0.000 1.027 50 K CA -0.425 55.885 56.287 0.038 0.000 0.909 50 K CB 1.335 33.855 32.500 0.033 0.000 1.062 50 K HN 0.554 nan 8.250 nan 0.000 0.465 51 L N 3.031 124.275 121.223 0.036 0.000 2.089 51 L HA -0.265 4.074 4.340 -0.000 0.000 0.213 51 L C 2.275 179.169 176.870 0.040 0.000 1.079 51 L CA 1.690 56.552 54.840 0.036 0.000 0.758 51 L CB -0.052 42.025 42.059 0.030 0.000 0.891 51 L HN 0.753 nan 8.230 nan 0.000 0.433 52 E N -1.247 118.975 120.200 0.037 0.000 2.427 52 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 52 E C 0.836 177.466 176.600 0.050 0.000 1.028 52 E CA 0.911 57.334 56.400 0.039 0.000 0.864 52 E CB -0.570 29.148 29.700 0.030 0.000 0.813 52 E HN 0.674 nan 8.360 nan 0.000 0.514 53 N N 0.404 119.136 118.700 0.055 0.000 2.322 53 N HA 0.204 4.944 4.740 -0.000 0.000 0.194 53 N C -0.320 175.249 175.510 0.099 0.000 1.126 53 N CA -0.147 52.946 53.050 0.071 0.000 0.845 53 N CB 0.441 38.963 38.487 0.059 0.000 0.976 53 N HN 0.097 nan 8.380 nan 0.000 0.475 54 I N 1.087 121.708 120.570 0.085 0.000 2.390 54 I HA 0.182 4.352 4.170 -0.000 0.000 0.283 54 I C -0.898 175.266 176.117 0.079 0.000 1.016 54 I CA -0.725 60.622 61.300 0.078 0.000 1.151 54 I CB 1.162 39.194 38.000 0.054 0.000 1.293 54 I HN -0.140 nan 8.210 nan 0.000 0.458 55 D N 7.505 127.959 120.400 0.090 0.000 2.210 55 D HA 0.509 5.149 4.640 -0.000 0.000 0.249 55 D C -0.208 176.097 176.300 0.009 0.000 1.078 55 D CA 0.097 54.140 54.000 0.072 0.000 0.875 55 D CB 2.025 42.907 40.800 0.138 0.000 1.175 55 D HN 0.289 nan 8.370 nan 0.000 0.440 56 I N 2.057 122.647 120.570 0.034 0.000 2.410 56 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 56 I C 0.243 176.379 176.117 0.032 0.000 1.009 56 I CA -0.530 60.800 61.300 0.050 0.000 1.111 56 I CB 1.459 39.517 38.000 0.096 0.000 1.262 56 I HN 0.091 nan 8.210 nan 0.000 0.443 57 E N 3.763 123.951 120.200 -0.020 0.000 2.320 57 E HA 0.661 5.010 4.350 -0.000 0.000 0.264 57 E C -1.006 175.442 176.600 -0.254 0.000 0.923 57 E CA -0.771 55.579 56.400 -0.083 0.000 0.796 57 E CB 2.591 32.247 29.700 -0.073 0.000 1.262 57 E HN 0.630 nan 8.360 nan 0.000 0.428 58 S N -0.392 115.138 115.700 -0.285 0.000 2.599 58 S HA 0.795 5.265 4.470 -0.000 0.000 0.287 58 S C -0.686 173.796 174.600 -0.197 0.000 1.105 58 S CA -0.747 57.174 58.200 -0.466 0.000 0.899 58 S CB 1.482 64.352 63.200 -0.549 0.000 1.100 58 S HN 0.429 nan 8.310 nan 0.000 0.482 59 V N -2.061 117.768 119.914 -0.141 0.000 3.078 59 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 59 V C -2.573 173.550 176.094 0.049 0.000 1.138 59 V CA -2.372 59.912 62.300 -0.027 0.000 1.007 59 V CB 0.899 32.711 31.823 -0.018 0.000 1.045 59 V HN 0.619 nan 8.190 nan 0.000 0.432 60 P HA 0.096 nan 4.420 nan 0.000 0.213 60 P C 0.646 178.136 177.300 0.317 0.000 1.170 60 P CA 2.199 65.414 63.100 0.192 0.000 0.902 60 P CB 0.012 31.828 31.700 0.194 0.000 0.789 61 G N -2.996 105.953 108.800 0.249 0.000 2.733 61 G HA2 0.339 4.299 3.960 -0.000 0.000 0.288 61 G HA3 0.339 4.299 3.960 -0.000 0.000 0.288 61 G C 0.609 175.562 174.900 0.088 0.000 1.373 61 G CA -0.147 45.060 45.100 0.179 0.000 0.895 61 G HN -0.165 nan 8.290 nan 0.000 0.479 62 S N -0.589 115.119 115.700 0.014 0.000 2.402 62 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 62 S C 1.597 176.223 174.600 0.042 0.000 1.030 62 S CA 1.473 59.679 58.200 0.011 0.000 1.003 62 S CB -0.305 62.882 63.200 -0.022 0.000 0.813 62 S HN 0.608 nan 8.310 nan 0.000 0.477 63 W N 2.344 123.598 121.300 -0.078 0.000 2.342 63 W HA -0.180 4.480 4.660 0.000 0.000 0.297 63 W C 1.133 177.631 176.519 -0.035 0.000 1.213 63 W CA 1.546 58.858 57.345 -0.055 0.000 1.251 63 W CB -0.191 29.250 29.460 -0.031 0.000 1.136 63 W HN 0.302 nan 8.180 nan 0.000 0.526 64 E N 0.544 120.759 120.200 0.026 0.000 2.427 64 E HA -0.128 4.221 4.350 -0.000 0.000 0.196 64 E C 1.866 178.392 176.600 -0.123 0.000 1.028 64 E CA 0.394 56.756 56.400 -0.063 0.000 0.864 64 E CB -0.585 29.149 29.700 0.057 0.000 0.813 64 E HN 0.086 nan 8.360 nan 0.000 0.514 65 L N 0.872 122.022 121.223 -0.121 0.000 1.971 65 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 65 L C -0.784 175.993 176.870 -0.155 0.000 1.072 65 L CA 2.113 56.880 54.840 -0.121 0.000 0.758 65 L CB -1.492 40.501 42.059 -0.111 0.000 0.889 65 L HN 0.144 nan 8.230 nan 0.000 0.433 66 P HA -0.190 nan 4.420 nan 0.000 0.215 66 P C 1.561 178.759 177.300 -0.170 0.000 1.153 66 P CA 1.402 64.381 63.100 -0.200 0.000 0.853 66 P CB -0.051 31.489 31.700 -0.265 0.000 0.788 67 Q N -1.145 118.540 119.800 -0.191 0.000 2.123 67 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 67 Q C 2.435 178.384 176.000 -0.086 0.000 0.966 67 Q CA 1.482 57.206 55.803 -0.132 0.000 0.845 67 Q CB -1.008 27.651 28.738 -0.132 0.000 0.907 67 Q HN 0.265 nan 8.270 nan 0.000 0.439 68 G N 1.389 110.138 108.800 -0.086 0.000 2.418 68 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 68 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 68 G C 1.458 176.319 174.900 -0.066 0.000 1.158 68 G CA 0.500 45.562 45.100 -0.065 0.000 0.771 68 G HN 0.193 nan 8.290 nan 0.000 0.545 69 I N -0.036 120.484 120.570 -0.084 0.000 2.252 69 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 69 I C 2.848 178.934 176.117 -0.051 0.000 1.102 69 I CA 0.968 62.219 61.300 -0.082 0.000 1.385 69 I CB -0.258 37.683 38.000 -0.099 0.000 1.064 69 I HN 0.113 nan 8.210 nan 0.000 0.414 70 R N 1.276 121.743 120.500 -0.055 0.000 2.081 70 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 70 R C 2.351 178.643 176.300 -0.014 0.000 1.131 70 R CA 1.717 57.795 56.100 -0.037 0.000 0.960 70 R CB -0.213 30.056 30.300 -0.051 0.000 0.856 70 R HN 0.359 nan 8.270 nan 0.000 0.436 71 A N 0.067 122.877 122.820 -0.016 0.000 1.873 71 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 71 A C 2.238 179.837 177.584 0.025 0.000 1.186 71 A CA 1.833 53.870 52.037 0.000 0.000 0.616 71 A CB -0.562 18.436 19.000 -0.005 0.000 0.823 71 A HN 0.404 nan 8.150 nan 0.000 0.442 72 S N -0.047 115.671 115.700 0.030 0.000 2.382 72 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 72 S C 1.765 176.472 174.600 0.179 0.000 1.027 72 S CA 1.440 59.693 58.200 0.089 0.000 0.991 72 S CB -0.586 62.639 63.200 0.043 0.000 0.823 72 S HN 0.749 nan 8.310 nan 0.000 0.469 73 I N -0.982 119.669 120.570 0.135 0.000 3.428 73 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 73 I C 1.831 178.002 176.117 0.090 0.000 1.287 73 I CA 0.589 61.998 61.300 0.182 0.000 1.396 73 I CB -0.277 37.802 38.000 0.132 0.000 1.062 73 I HN 0.154 nan 8.210 nan 0.000 0.471 74 A N 1.487 124.341 122.820 0.057 0.000 2.030 74 A HA 0.116 4.436 4.320 -0.000 0.000 0.215 74 A C 2.453 180.047 177.584 0.018 0.000 1.164 74 A CA 0.342 52.395 52.037 0.026 0.000 0.697 74 A CB -0.217 18.792 19.000 0.015 0.000 0.827 74 A HN 0.377 nan 8.150 nan 0.000 0.457 75 R N -0.297 120.222 120.500 0.033 0.000 2.052 75 R HA 0.076 4.416 4.340 -0.000 0.000 0.224 75 R C 0.030 176.319 176.300 -0.017 0.000 1.149 75 R CA 0.896 57.006 56.100 0.017 0.000 0.962 75 R CB -0.095 30.227 30.300 0.036 0.000 0.856 75 R HN 0.458 nan 8.270 nan 0.000 0.433 76 N N -0.379 118.304 118.700 -0.029 0.000 2.592 76 N HA 0.211 4.951 4.740 -0.000 0.000 0.292 76 N C -0.881 174.443 175.510 -0.310 0.000 1.260 76 N CA -0.241 52.682 53.050 -0.210 0.000 0.910 76 N CB 1.592 39.861 38.487 -0.362 0.000 1.257 76 N HN -0.154 nan 8.380 nan 0.000 0.569 77 T N 1.106 115.379 114.554 -0.469 0.000 2.779 77 T HA 0.524 4.874 4.350 -0.000 0.000 0.280 77 T C -1.062 173.333 174.700 -0.509 0.000 0.987 77 T CA -0.202 61.700 62.100 -0.331 0.000 0.966 77 T CB 0.072 68.832 68.868 -0.179 0.000 0.933 77 T HN 0.224 nan 8.240 nan 0.000 0.442 78 Y N 0.563 120.859 120.300 -0.006 0.000 2.570 78 Y HA 0.376 4.926 4.550 -0.000 0.000 0.345 78 Y C 1.121 177.018 175.900 -0.006 0.000 1.014 78 Y CA -1.231 56.866 58.100 -0.005 0.000 1.063 78 Y CB 1.511 39.967 38.460 -0.006 0.000 1.272 78 Y HN 0.557 nan 8.280 nan 0.000 0.477 79 D N 0.738 121.238 120.400 0.167 0.000 2.327 79 D HA 0.319 4.959 4.640 -0.000 0.000 0.205 79 D C -0.009 176.333 176.300 0.070 0.000 0.989 79 D CA 0.768 54.820 54.000 0.087 0.000 0.873 79 D CB 0.705 41.542 40.800 0.061 0.000 0.955 79 D HN 0.470 nan 8.370 nan 0.000 0.515 80 A N 0.201 123.068 122.820 0.079 0.000 2.605 80 A HA 0.530 4.850 4.320 -0.000 0.000 0.294 80 A C -1.403 176.172 177.584 -0.015 0.000 1.062 80 A CA -0.563 51.489 52.037 0.025 0.000 0.682 80 A CB 1.567 20.572 19.000 0.008 0.000 1.278 80 A HN -0.101 nan 8.150 nan 0.000 0.410 81 V N 1.442 121.324 119.914 -0.052 0.000 2.735 81 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 81 V C -0.664 175.373 176.094 -0.095 0.000 1.061 81 V CA -0.350 61.886 62.300 -0.107 0.000 0.913 81 V CB 1.854 33.605 31.823 -0.119 0.000 1.005 81 V HN 0.720 nan 8.190 nan 0.000 0.428 82 I N 2.769 123.281 120.570 -0.097 0.000 2.418 82 I HA 0.592 4.762 4.170 -0.000 0.000 0.287 82 I C 0.541 176.592 176.117 -0.109 0.000 1.008 82 I CA -0.397 60.846 61.300 -0.094 0.000 1.104 82 I CB 1.959 39.950 38.000 -0.015 0.000 1.264 82 I HN 0.753 nan 8.210 nan 0.000 0.438 83 G N 7.458 116.158 108.800 -0.167 0.000 2.335 83 G HA2 0.718 4.678 3.960 -0.000 0.000 0.314 83 G HA3 0.718 4.678 3.960 -0.000 0.000 0.314 83 G C -0.682 174.116 174.900 -0.170 0.000 1.129 83 G CA -0.328 44.685 45.100 -0.145 0.000 0.912 83 G HN 0.486 nan 8.290 nan 0.000 0.443 84 I N 1.929 122.468 120.570 -0.053 0.000 2.433 84 I HA 0.717 4.887 4.170 -0.000 0.000 0.292 84 I C 0.515 176.667 176.117 0.059 0.000 1.001 84 I CA -0.548 60.749 61.300 -0.005 0.000 1.119 84 I CB 2.369 40.452 38.000 0.139 0.000 1.289 84 I HN 0.641 nan 8.210 nan 0.000 0.438 85 G N 4.336 113.161 108.800 0.041 0.000 2.623 85 G HA2 0.638 4.598 3.960 -0.000 0.000 0.290 85 G HA3 0.638 4.598 3.960 -0.000 0.000 0.290 85 G C -1.980 172.976 174.900 0.094 0.000 1.437 85 G CA -0.414 44.733 45.100 0.078 0.000 0.798 85 G HN 0.285 nan 8.290 nan 0.000 0.488 86 V N 0.847 120.832 119.914 0.119 0.000 2.488 86 V HA 0.475 4.595 4.120 -0.000 0.000 0.293 86 V C -0.464 175.710 176.094 0.133 0.000 1.027 86 V CA -0.454 61.927 62.300 0.135 0.000 0.862 86 V CB 1.348 33.266 31.823 0.158 0.000 1.008 86 V HN 0.614 nan 8.190 nan 0.000 0.428 87 L N 6.073 127.383 121.223 0.146 0.000 2.287 87 L HA 0.630 4.970 4.340 -0.000 0.000 0.287 87 L C -0.625 176.454 176.870 0.349 0.000 1.022 87 L CA -0.301 54.663 54.840 0.206 0.000 0.814 87 L CB 1.730 43.869 42.059 0.134 0.000 1.217 87 L HN 0.485 nan 8.230 nan 0.000 0.420 88 I N 3.287 124.009 120.570 0.253 0.000 2.404 88 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 88 I C 0.028 176.056 176.117 -0.148 0.000 0.992 88 I CA -1.030 60.302 61.300 0.053 0.000 1.149 88 I CB 1.906 39.944 38.000 0.064 0.000 1.315 88 I HN 0.442 nan 8.210 nan 0.000 0.446 89 K N 4.525 124.467 120.400 -0.764 0.000 2.484 89 K HA 0.305 4.625 4.320 -0.000 0.000 0.280 89 K C 0.004 176.448 176.600 -0.260 0.000 1.013 89 K CA 0.315 56.074 56.287 -0.880 0.000 1.029 89 K CB 0.565 32.449 32.500 -1.026 0.000 0.902 89 K HN 0.744 nan 8.250 nan 0.000 0.481 90 G N 1.245 109.995 108.800 -0.084 0.000 3.119 90 G HA2 0.206 4.166 3.960 -0.000 0.000 0.206 90 G HA3 0.206 4.166 3.960 -0.000 0.000 0.206 90 G C 0.009 174.908 174.900 -0.002 0.000 1.313 90 G CA -0.428 44.667 45.100 -0.010 0.000 1.010 90 G HN 0.562 nan 8.290 nan 0.000 0.578 91 S N -0.601 115.111 115.700 0.020 0.000 2.461 91 S HA 0.051 4.521 4.470 -0.000 0.000 0.228 91 S C 1.570 176.194 174.600 0.039 0.000 1.005 91 S CA 1.224 59.436 58.200 0.021 0.000 0.942 91 S CB -0.289 62.923 63.200 0.021 0.000 0.776 91 S HN 0.952 nan 8.310 nan 0.000 0.514 92 T N -0.628 113.966 114.554 0.066 0.000 2.888 92 T HA 0.399 4.749 4.350 -0.000 0.000 0.283 92 T C 0.810 175.577 174.700 0.111 0.000 1.013 92 T CA -0.701 61.453 62.100 0.090 0.000 0.938 92 T CB 0.391 69.324 68.868 0.108 0.000 1.298 92 T HN -0.126 nan 8.240 nan 0.000 0.580 93 M N 0.044 119.723 119.600 0.130 0.000 2.494 93 M HA 0.152 4.632 4.480 -0.000 0.000 0.232 93 M C 1.581 177.926 176.300 0.076 0.000 1.137 93 M CA 0.356 55.700 55.300 0.073 0.000 1.012 93 M CB -1.914 30.764 32.600 0.129 0.000 1.567 93 M HN 0.927 nan 8.290 nan 0.000 0.486 94 H N 0.785 119.908 119.070 0.088 0.000 2.289 94 H HA -0.262 4.294 4.556 -0.000 0.000 0.294 94 H C 1.806 177.159 175.328 0.041 0.000 1.095 94 H CA 2.761 58.853 56.048 0.074 0.000 1.256 94 H CB -0.267 29.518 29.762 0.039 0.000 1.359 94 H HN 0.301 nan 8.280 nan 0.000 0.487 95 F N 1.434 121.374 119.950 -0.017 0.000 2.065 95 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 95 F C 2.112 177.808 175.800 -0.173 0.000 1.112 95 F CA 2.181 60.135 58.000 -0.076 0.000 1.212 95 F CB -0.323 38.662 39.000 -0.024 0.000 0.975 95 F HN 0.261 nan 8.300 nan 0.000 0.476 96 E N -0.503 119.550 120.200 -0.245 0.000 2.051 96 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 96 E C 1.988 178.286 176.600 -0.503 0.000 0.991 96 E CA 2.033 58.155 56.400 -0.462 0.000 0.799 96 E CB -0.726 28.679 29.700 -0.492 0.000 0.748 96 E HN 0.562 nan 8.360 nan 0.000 0.449 97 Y N 0.112 120.318 120.300 -0.158 0.000 2.263 97 Y HA -0.002 4.548 4.550 -0.000 0.000 0.292 97 Y C 2.189 177.989 175.900 -0.166 0.000 1.130 97 Y CA 0.827 58.842 58.100 -0.141 0.000 1.179 97 Y CB -0.599 37.792 38.460 -0.115 0.000 0.998 97 Y HN 0.148 nan 8.280 nan 0.000 0.532 98 I N -3.262 117.198 120.570 -0.183 0.000 2.876 98 I HA -0.035 4.135 4.170 -0.000 0.000 0.264 98 I C 2.001 178.049 176.117 -0.116 0.000 1.204 98 I CA 0.982 62.221 61.300 -0.102 0.000 1.485 98 I CB -0.379 37.489 38.000 -0.219 0.000 1.103 98 I HN -0.118 nan 8.210 nan 0.000 0.446 99 S N 1.160 116.679 115.700 -0.302 0.000 2.359 99 S HA -0.247 4.222 4.470 -0.000 0.000 0.224 99 S C 1.936 176.426 174.600 -0.182 0.000 1.035 99 S CA 2.049 60.050 58.200 -0.332 0.000 1.018 99 S CB -0.401 62.421 63.200 -0.630 0.000 0.876 99 S HN 0.663 nan 8.310 nan 0.000 0.448 100 E N 0.966 121.091 120.200 -0.124 0.000 2.077 100 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 100 E C 2.135 178.802 176.600 0.112 0.000 0.989 100 E CA 0.992 57.398 56.400 0.010 0.000 0.800 100 E CB -0.236 29.500 29.700 0.061 0.000 0.746 100 E HN 0.467 nan 8.360 nan 0.000 0.452 101 A N 0.542 123.419 122.820 0.096 0.000 1.898 101 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 101 A C 2.398 179.983 177.584 0.002 0.000 1.181 101 A CA 1.321 53.423 52.037 0.107 0.000 0.620 101 A CB -0.611 18.526 19.000 0.229 0.000 0.819 101 A HN 0.228 nan 8.150 nan 0.000 0.442 102 V N -0.455 119.435 119.914 -0.041 0.000 2.358 102 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 102 V C 2.574 178.592 176.094 -0.128 0.000 1.047 102 V CA 1.914 64.138 62.300 -0.126 0.000 1.035 102 V CB -0.597 31.164 31.823 -0.103 0.000 0.658 102 V HN 0.366 nan 8.190 nan 0.000 0.452 103 V N -0.657 119.182 119.914 -0.125 0.000 2.343 103 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 103 V C 2.415 178.395 176.094 -0.190 0.000 1.051 103 V CA 1.961 64.155 62.300 -0.177 0.000 1.036 103 V CB -0.831 30.864 31.823 -0.213 0.000 0.654 103 V HN 0.610 nan 8.190 nan 0.000 0.451 104 H N 0.157 119.172 119.070 -0.093 0.000 2.389 104 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 104 H C 2.375 177.643 175.328 -0.100 0.000 1.081 104 H CA 1.596 57.596 56.048 -0.080 0.000 1.345 104 H CB -0.509 29.217 29.762 -0.061 0.000 1.393 104 H HN 0.489 nan 8.280 nan 0.000 0.520 105 G N 0.887 109.674 108.800 -0.023 0.000 2.421 105 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 105 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 105 G C 1.943 176.778 174.900 -0.109 0.000 1.171 105 G CA 0.483 45.521 45.100 -0.103 0.000 0.775 105 G HN 0.260 nan 8.290 nan 0.000 0.543 106 L N -0.555 120.594 121.223 -0.124 0.000 2.083 106 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 106 L C 2.816 179.625 176.870 -0.101 0.000 1.083 106 L CA 1.368 56.133 54.840 -0.125 0.000 0.752 106 L CB -0.322 41.649 42.059 -0.147 0.000 0.899 106 L HN 0.294 nan 8.230 nan 0.000 0.433 107 M N -0.041 119.502 119.600 -0.094 0.000 2.132 107 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 107 M C 2.362 178.635 176.300 -0.045 0.000 1.065 107 M CA 1.685 56.941 55.300 -0.073 0.000 1.122 107 M CB -0.442 32.112 32.600 -0.077 0.000 1.365 107 M HN -0.003 nan 8.290 nan 0.000 0.411 108 R N -0.603 119.877 120.500 -0.033 0.000 2.081 108 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 108 R C 1.754 178.031 176.300 -0.039 0.000 1.131 108 R CA 1.924 58.008 56.100 -0.027 0.000 0.960 108 R CB -0.469 29.816 30.300 -0.025 0.000 0.856 108 R HN 0.374 nan 8.270 nan 0.000 0.436 109 V N 0.413 120.293 119.914 -0.056 0.000 2.407 109 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 109 V C 2.393 178.461 176.094 -0.043 0.000 1.055 109 V CA 1.961 64.228 62.300 -0.054 0.000 1.049 109 V CB -0.722 31.058 31.823 -0.071 0.000 0.662 109 V HN 0.655 nan 8.190 nan 0.000 0.455 110 G N -0.339 108.432 108.800 -0.047 0.000 2.402 110 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 110 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 110 G C 1.563 176.448 174.900 -0.027 0.000 1.162 110 G CA 0.675 45.752 45.100 -0.039 0.000 0.777 110 G HN 0.467 nan 8.290 nan 0.000 0.539 111 L N 0.280 121.487 121.223 -0.026 0.000 2.156 111 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 111 L C 2.363 179.224 176.870 -0.015 0.000 1.095 111 L CA 0.752 55.581 54.840 -0.018 0.000 0.770 111 L CB -0.244 41.807 42.059 -0.015 0.000 0.914 111 L HN 0.057 nan 8.230 nan 0.000 0.439 112 D N -0.377 120.013 120.400 -0.018 0.000 2.117 112 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 112 D C 2.392 178.685 176.300 -0.012 0.000 0.982 112 D CA 1.738 55.729 54.000 -0.015 0.000 0.828 112 D CB 0.001 40.789 40.800 -0.020 0.000 0.967 112 D HN 0.291 nan 8.370 nan 0.000 0.464 113 S N -1.229 114.464 115.700 -0.012 0.000 2.478 113 S HA 0.206 4.676 4.470 -0.000 0.000 0.222 113 S C 1.853 176.452 174.600 -0.002 0.000 1.008 113 S CA 1.002 59.199 58.200 -0.005 0.000 0.928 113 S CB 0.452 63.650 63.200 -0.002 0.000 0.781 113 S HN 0.309 nan 8.310 nan 0.000 0.518 114 G N 0.309 109.106 108.800 -0.004 0.000 2.176 114 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 114 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 114 G C 0.025 174.926 174.900 0.002 0.000 0.979 114 G CA 0.119 45.218 45.100 -0.002 0.000 0.641 114 G HN 0.766 nan 8.290 nan 0.000 0.530 115 V N 2.019 121.935 119.914 0.004 0.000 2.407 115 V HA 0.457 4.577 4.120 -0.000 0.000 0.278 115 V C -1.667 174.425 176.094 -0.004 0.000 1.037 115 V CA -1.657 60.650 62.300 0.012 0.000 0.900 115 V CB 1.567 33.408 31.823 0.031 0.000 0.983 115 V HN 0.093 nan 8.190 nan 0.000 0.459 116 P HA 0.107 nan 4.420 nan 0.000 0.263 116 P C -0.755 176.525 177.300 -0.034 0.000 1.195 116 P CA 0.186 63.276 63.100 -0.017 0.000 0.762 116 P CB 0.447 32.141 31.700 -0.010 0.000 0.799 117 V N 5.924 125.806 119.914 -0.053 0.000 2.357 117 V HA 0.260 4.380 4.120 -0.000 0.000 0.284 117 V C 0.227 176.260 176.094 -0.102 0.000 1.018 117 V CA -0.667 61.585 62.300 -0.080 0.000 0.841 117 V CB 1.312 33.081 31.823 -0.089 0.000 0.991 117 V HN 0.374 nan 8.190 nan 0.000 0.437 118 I N 5.329 125.828 120.570 -0.119 0.000 2.365 118 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 118 I C -0.023 175.920 176.117 -0.290 0.000 1.004 118 I CA -0.777 60.427 61.300 -0.159 0.000 1.311 118 I CB 1.345 39.283 38.000 -0.104 0.000 1.401 118 I HN 0.458 nan 8.210 nan 0.000 0.491 119 L N 6.357 127.366 121.223 -0.356 0.000 2.325 119 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 119 L C 0.774 177.090 176.870 -0.923 0.000 1.089 119 L CA 0.458 55.022 54.840 -0.459 0.000 0.836 119 L CB 0.702 42.579 42.059 -0.304 0.000 1.184 119 L HN 0.715 nan 8.230 nan 0.000 0.444 120 G N 5.427 113.629 108.800 -0.997 0.000 4.433 120 G HA2 0.292 4.252 3.960 -0.000 0.000 0.304 120 G HA3 0.292 4.252 3.960 -0.000 0.000 0.304 120 G C -0.744 173.680 174.900 -0.793 0.000 1.254 120 G CA -0.256 43.759 45.100 -1.810 0.000 0.999 120 G HN 0.461 nan 8.290 nan 0.000 0.576 121 L N 1.151 122.093 121.223 -0.468 0.000 2.265 121 L HA 0.572 4.912 4.340 -0.000 0.000 0.289 121 L C -0.348 176.500 176.870 -0.036 0.000 1.033 121 L CA -0.679 54.058 54.840 -0.172 0.000 0.814 121 L CB 1.106 43.070 42.059 -0.159 0.000 1.203 121 L HN -0.002 nan 8.230 nan 0.000 0.423 122 L N 4.560 125.824 121.223 0.069 0.000 2.289 122 L HA 0.487 4.827 4.340 -0.000 0.000 0.285 122 L C 0.020 176.957 176.870 0.111 0.000 1.049 122 L CA -0.526 54.381 54.840 0.111 0.000 0.804 122 L CB 1.381 43.527 42.059 0.144 0.000 1.195 122 L HN 0.668 nan 8.230 nan 0.000 0.428 123 T N 0.639 115.268 114.554 0.126 0.000 3.060 123 T HA 0.545 4.895 4.350 -0.000 0.000 0.367 123 T C -0.316 174.557 174.700 0.289 0.000 1.229 123 T CA -0.699 61.543 62.100 0.237 0.000 1.104 123 T CB 0.678 69.608 68.868 0.103 0.000 1.083 123 T HN 0.332 nan 8.240 nan 0.000 0.524 124 V N 1.555 121.612 119.914 0.237 0.000 3.019 124 V HA 0.600 4.720 4.120 -0.000 0.000 0.317 124 V C 1.053 177.079 176.094 -0.113 0.000 1.094 124 V CA -1.287 61.057 62.300 0.074 0.000 1.000 124 V CB 1.478 33.335 31.823 0.057 0.000 1.060 124 V HN 0.669 nan 8.190 nan 0.000 0.443 125 L N 1.223 122.372 121.223 -0.124 0.000 2.270 125 L HA 0.218 4.558 4.340 -0.000 0.000 0.210 125 L C 0.658 177.437 176.870 -0.152 0.000 1.104 125 L CA 1.113 55.830 54.840 -0.205 0.000 0.804 125 L CB -0.463 41.519 42.059 -0.128 0.000 0.937 125 L HN 1.049 nan 8.230 nan 0.000 0.450 126 N N -3.283 115.370 118.700 -0.077 0.000 2.927 126 N HA 0.050 4.790 4.740 -0.000 0.000 0.248 126 N C 0.152 175.662 175.510 0.000 0.000 1.443 126 N CA -0.671 52.353 53.050 -0.042 0.000 0.870 126 N CB 0.801 39.266 38.487 -0.037 0.000 1.444 126 N HN -0.205 nan 8.380 nan 0.000 0.519 127 E N 0.153 120.363 120.200 0.017 0.000 2.070 127 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 127 E C 0.827 177.453 176.600 0.044 0.000 1.004 127 E CA 1.997 58.421 56.400 0.040 0.000 0.805 127 E CB -0.150 29.573 29.700 0.038 0.000 0.744 127 E HN 0.653 nan 8.360 nan 0.000 0.451 128 E N 0.499 120.716 120.200 0.030 0.000 2.086 128 E HA -0.242 4.108 4.350 -0.000 0.000 0.200 128 E C 2.197 178.836 176.600 0.064 0.000 1.012 128 E CA 1.785 58.208 56.400 0.038 0.000 0.812 128 E CB -0.262 29.440 29.700 0.004 0.000 0.743 128 E HN 0.440 nan 8.360 nan 0.000 0.453 129 Q N -0.363 119.461 119.800 0.041 0.000 2.135 129 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 129 Q C 2.204 178.269 176.000 0.108 0.000 0.981 129 Q CA 1.353 57.195 55.803 0.065 0.000 0.856 129 Q CB -0.206 28.550 28.738 0.030 0.000 0.902 129 Q HN 0.336 nan 8.270 nan 0.000 0.425 130 A N 0.963 123.834 122.820 0.085 0.000 1.873 130 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 130 A C 2.086 179.721 177.584 0.085 0.000 1.186 130 A CA 0.905 52.993 52.037 0.085 0.000 0.616 130 A CB -0.637 18.416 19.000 0.088 0.000 0.823 130 A HN 0.260 nan 8.150 nan 0.000 0.442 131 L N -2.098 119.180 121.223 0.092 0.000 2.046 131 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 131 L C 2.605 179.537 176.870 0.103 0.000 1.077 131 L CA 1.798 56.687 54.840 0.081 0.000 0.747 131 L CB -0.710 41.395 42.059 0.078 0.000 0.896 131 L HN 0.559 nan 8.230 nan 0.000 0.432 132 Y N 1.105 121.412 120.300 0.013 0.000 2.274 132 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 132 Y C 2.478 178.401 175.900 0.038 0.000 1.145 132 Y CA 1.475 59.589 58.100 0.024 0.000 1.203 132 Y CB -0.103 38.373 38.460 0.027 0.000 0.984 132 Y HN 0.011 nan 8.280 nan 0.000 0.533 133 R N -0.742 119.799 120.500 0.068 0.000 2.310 133 R HA 0.234 4.574 4.340 -0.000 0.000 0.202 133 R C 1.445 177.721 176.300 -0.040 0.000 0.933 133 R CA 0.497 56.590 56.100 -0.012 0.000 1.054 133 R CB 0.096 30.295 30.300 -0.168 0.000 0.985 133 R HN 0.244 nan 8.270 nan 0.000 0.489 134 A N -0.059 122.724 122.820 -0.061 0.000 2.423 134 A HA 0.362 4.682 4.320 -0.000 0.000 0.246 134 A C 1.257 178.759 177.584 -0.136 0.000 1.278 134 A CA 0.429 52.409 52.037 -0.095 0.000 0.903 134 A CB 0.235 19.212 19.000 -0.038 0.000 0.997 134 A HN 0.345 nan 8.150 nan 0.000 0.510 135 G N -1.440 107.257 108.800 -0.172 0.000 2.175 135 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.244 135 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.244 135 G C -0.042 174.779 174.900 -0.132 0.000 0.982 135 G CA 0.266 45.253 45.100 -0.188 0.000 0.641 135 G HN 0.320 nan 8.290 nan 0.000 0.527 136 L N 0.645 121.818 121.223 -0.082 0.000 2.468 136 L HA 0.522 4.862 4.340 -0.000 0.000 0.254 136 L C 1.199 178.081 176.870 0.020 0.000 1.171 136 L CA -0.050 54.777 54.840 -0.021 0.000 0.809 136 L CB 0.195 42.262 42.059 0.013 0.000 1.155 136 L HN 0.291 nan 8.230 nan 0.000 0.473 137 N N 1.512 120.248 118.700 0.060 0.000 2.710 137 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 137 N C 0.953 176.563 175.510 0.167 0.000 1.059 137 N CA 1.110 54.234 53.050 0.122 0.000 0.720 137 N CB -1.272 37.323 38.487 0.181 0.000 0.983 137 N HN 1.041 nan 8.380 nan 0.000 0.544 138 G N -2.773 106.060 108.800 0.054 0.000 2.176 138 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.253 138 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.253 138 G C 0.524 175.352 174.900 -0.119 0.000 0.979 138 G CA 0.736 45.862 45.100 0.044 0.000 0.641 138 G HN 0.905 nan 8.290 nan 0.000 0.530 139 G N -0.999 107.517 108.800 -0.473 0.000 2.557 139 G HA2 0.565 4.525 3.960 -0.000 0.000 0.292 139 G HA3 0.565 4.525 3.960 -0.000 0.000 0.292 139 G C -0.365 174.285 174.900 -0.418 0.000 1.237 139 G CA 0.030 44.493 45.100 -1.062 0.000 0.978 139 G HN 0.861 nan 8.290 nan 0.000 0.498 140 H N -0.144 118.672 119.070 -0.423 0.000 2.473 140 H HA 0.338 4.894 4.556 -0.000 0.000 0.327 140 H C 0.014 175.206 175.328 -0.226 0.000 1.105 140 H CA -0.775 55.108 56.048 -0.275 0.000 1.280 140 H CB 1.036 30.635 29.762 -0.273 0.000 1.450 140 H HN 0.329 nan 8.280 nan 0.000 0.492 141 N N 3.144 121.380 118.700 -0.773 0.000 2.402 141 N HA -0.016 4.724 4.740 -0.000 0.000 0.252 141 N C 0.019 174.957 175.510 -0.953 0.000 1.118 141 N CA 0.149 52.821 53.050 -0.631 0.000 0.945 141 N CB 0.105 38.340 38.487 -0.420 0.000 1.147 141 N HN 0.689 nan 8.380 nan 0.000 0.495 142 H N 1.774 120.338 119.070 -0.842 0.000 2.521 142 H HA 0.054 4.610 4.556 -0.000 0.000 0.286 142 H C 1.801 176.218 175.328 -1.518 0.000 1.034 142 H CA 1.278 56.712 56.048 -1.024 0.000 1.278 142 H CB 0.097 29.345 29.762 -0.857 0.000 1.386 142 H HN 0.723 nan 8.280 nan 0.000 0.567 143 G N 0.369 108.540 108.800 -1.049 0.000 2.442 143 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 143 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 143 G C 1.453 176.128 174.900 -0.376 0.000 1.141 143 G CA 1.021 45.726 45.100 -0.659 0.000 0.763 143 G HN 0.495 nan 8.290 nan 0.000 0.554 144 N N 0.797 119.272 118.700 -0.375 0.000 2.104 144 N HA -0.112 4.628 4.740 -0.000 0.000 0.190 144 N C 1.575 177.007 175.510 -0.130 0.000 1.024 144 N CA 1.169 54.103 53.050 -0.193 0.000 0.853 144 N CB -0.128 38.256 38.487 -0.172 0.000 1.008 144 N HN 0.210 nan 8.380 nan 0.000 0.424 145 D N 0.328 120.594 120.400 -0.224 0.000 2.144 145 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 145 D C 1.639 177.993 176.300 0.091 0.000 0.984 145 D CA 0.832 54.793 54.000 -0.064 0.000 0.834 145 D CB -0.294 40.467 40.800 -0.066 0.000 0.955 145 D HN 0.430 nan 8.370 nan 0.000 0.465 146 W N 1.525 122.825 121.300 -0.000 0.000 2.381 146 W HA 0.061 4.720 4.660 -0.000 0.000 0.301 146 W C 2.583 179.075 176.519 -0.045 0.000 1.205 146 W CA 0.769 58.107 57.345 -0.012 0.000 1.285 146 W CB -1.495 27.964 29.460 -0.001 0.000 1.133 146 W HN 0.016 nan 8.180 nan 0.000 0.521 147 G N 0.108 108.993 108.800 0.142 0.000 2.421 147 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.216 147 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.216 147 G C 1.742 176.571 174.900 -0.119 0.000 1.171 147 G CA 1.557 46.668 45.100 0.020 0.000 0.775 147 G HN 0.228 nan 8.290 nan 0.000 0.543 148 S N 1.070 116.695 115.700 -0.124 0.000 2.382 148 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 148 S C 2.779 177.291 174.600 -0.146 0.000 1.027 148 S CA 1.196 59.231 58.200 -0.275 0.000 0.991 148 S CB -0.372 62.825 63.200 -0.004 0.000 0.823 148 S HN 0.597 nan 8.310 nan 0.000 0.469 149 A N 1.709 124.524 122.820 -0.009 0.000 1.877 149 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 149 A C 2.382 179.960 177.584 -0.008 0.000 1.186 149 A CA 1.743 53.795 52.037 0.024 0.000 0.620 149 A CB -1.172 17.884 19.000 0.093 0.000 0.822 149 A HN 0.515 nan 8.150 nan 0.000 0.443 150 A N -0.567 122.245 122.820 -0.013 0.000 1.883 150 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 150 A C 2.261 179.819 177.584 -0.043 0.000 1.186 150 A CA 1.930 53.954 52.037 -0.022 0.000 0.624 150 A CB -1.048 17.945 19.000 -0.012 0.000 0.822 150 A HN 0.405 nan 8.150 nan 0.000 0.444 151 V N 0.002 119.852 119.914 -0.106 0.000 2.295 151 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 151 V C 2.576 178.646 176.094 -0.040 0.000 1.049 151 V CA 2.437 64.677 62.300 -0.100 0.000 1.024 151 V CB -0.730 30.941 31.823 -0.254 0.000 0.648 151 V HN 0.802 nan 8.190 nan 0.000 0.447 152 E N -0.529 119.646 120.200 -0.042 0.000 2.058 152 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 152 E C 2.285 178.890 176.600 0.008 0.000 0.997 152 E CA 1.567 57.970 56.400 0.005 0.000 0.801 152 E CB -0.075 29.636 29.700 0.017 0.000 0.746 152 E HN 0.362 nan 8.360 nan 0.000 0.450 153 M N 0.018 119.618 119.600 0.001 0.000 2.175 153 M HA -0.021 4.459 4.480 -0.000 0.000 0.264 153 M C 2.425 178.729 176.300 0.007 0.000 1.063 153 M CA 1.425 56.727 55.300 0.004 0.000 1.119 153 M CB -1.333 31.266 32.600 -0.001 0.000 1.377 153 M HN 0.270 nan 8.290 nan 0.000 0.415 154 G N 0.419 109.223 108.800 0.007 0.000 2.440 154 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 154 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 154 G C 1.712 176.623 174.900 0.018 0.000 1.154 154 G CA 0.597 45.706 45.100 0.016 0.000 0.767 154 G HN 0.400 nan 8.290 nan 0.000 0.552 155 L N -0.116 121.118 121.223 0.019 0.000 2.027 155 L HA -0.011 4.329 4.340 -0.000 0.000 0.206 155 L C 2.905 179.786 176.870 0.018 0.000 1.074 155 L CA 1.242 56.096 54.840 0.022 0.000 0.745 155 L CB -0.298 41.779 42.059 0.029 0.000 0.898 155 L HN 0.148 nan 8.230 nan 0.000 0.433 156 K N 0.156 120.566 120.400 0.016 0.000 2.283 156 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 156 K C 2.057 178.664 176.600 0.011 0.000 1.048 156 K CA 1.045 57.340 56.287 0.013 0.000 0.948 156 K CB -0.167 32.340 32.500 0.013 0.000 0.742 156 K HN 0.275 nan 8.250 nan 0.000 0.458 157 A N 1.201 124.028 122.820 0.011 0.000 2.119 157 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 157 A C 0.791 178.381 177.584 0.010 0.000 1.153 157 A CA 0.585 52.628 52.037 0.010 0.000 0.692 157 A CB -0.140 18.867 19.000 0.012 0.000 0.799 157 A HN 0.266 nan 8.150 nan 0.000 0.458 158 L N 0.000 121.230 121.223 0.011 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.846 54.840 0.010 0.000 0.813 158 L CB 0.000 42.063 42.059 0.007 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502