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 2p7k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSXXXXXXX LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 I N 3.193 123.757 120.570 -0.010 0.000 2.668 2 I HA 0.134 4.305 4.170 0.001 0.000 0.285 2 I C 1.540 177.652 176.117 -0.008 0.000 1.168 2 I CA 0.280 61.573 61.300 -0.012 0.000 1.424 2 I CB 1.211 39.199 38.000 -0.021 0.000 1.377 2 I HN 1.011 nan 8.210 nan 0.000 0.560 3 S N 4.508 120.207 115.700 -0.002 0.000 2.472 3 S HA -0.036 4.435 4.470 0.001 0.000 0.213 3 S C 0.842 175.444 174.600 0.003 0.000 1.064 3 S CA 1.142 59.345 58.200 0.005 0.000 1.144 3 S CB -0.197 63.012 63.200 0.015 0.000 1.085 3 S HN 0.901 nan 8.310 nan 0.000 0.405 4 G N -0.148 108.656 108.800 0.007 0.000 3.214 4 G HA2 0.584 4.545 3.960 0.001 0.000 0.188 4 G HA3 0.584 4.545 3.960 0.001 0.000 0.188 4 G C -1.458 173.437 174.900 -0.009 0.000 1.126 4 G CA -0.681 44.421 45.100 0.002 0.000 0.796 4 G HN 0.344 nan 8.290 nan 0.000 0.631 5 L N 0.706 121.925 121.223 -0.006 0.000 2.350 5 L HA 0.540 4.880 4.340 0.001 0.000 0.275 5 L C 1.691 178.568 176.870 0.013 0.000 1.099 5 L CA 0.198 55.020 54.840 -0.029 0.000 0.808 5 L CB 1.868 43.909 42.059 -0.030 0.000 1.149 5 L HN 0.497 nan 8.230 nan 0.000 0.442 6 S N 2.452 118.121 115.700 -0.053 0.000 2.339 6 S HA 0.157 4.627 4.470 0.001 0.000 0.213 6 S C -0.069 174.598 174.600 0.110 0.000 1.033 6 S CA 0.514 58.745 58.200 0.053 0.000 0.950 6 S CB -0.049 63.110 63.200 -0.068 0.000 0.893 6 S HN 0.841 nan 8.310 nan 0.000 0.492 7 H N -1.611 117.352 119.070 -0.178 0.000 3.024 7 H HA 0.409 4.966 4.556 0.001 0.000 0.324 7 H C -1.670 173.516 175.328 -0.237 0.000 1.347 7 H CA -0.891 54.975 56.048 -0.303 0.000 1.182 7 H CB 0.053 29.209 29.762 -1.011 0.000 1.889 7 H HN 0.227 nan 8.280 nan 0.000 0.528 8 I N 1.788 122.326 120.570 -0.053 0.000 2.377 8 I HA 0.272 4.443 4.170 0.001 0.000 0.293 8 I C -0.124 176.004 176.117 0.019 0.000 0.987 8 I CA -0.393 60.873 61.300 -0.056 0.000 1.185 8 I CB 1.961 39.935 38.000 -0.042 0.000 1.341 8 I HN 0.513 nan 8.210 nan 0.000 0.455 9 T N 7.122 121.689 114.554 0.022 0.000 2.779 9 T HA 0.608 4.959 4.350 0.001 0.000 0.280 9 T C -0.317 174.391 174.700 0.013 0.000 0.987 9 T CA -0.507 61.624 62.100 0.051 0.000 0.966 9 T CB 1.033 69.947 68.868 0.077 0.000 0.933 9 T HN 0.267 nan 8.240 nan 0.000 0.442 10 L N 3.779 125.016 121.223 0.022 0.000 2.365 10 L HA 0.590 4.931 4.340 0.001 0.000 0.273 10 L C -0.804 176.128 176.870 0.103 0.000 1.000 10 L CA -1.292 53.539 54.840 -0.016 0.000 0.819 10 L CB 1.827 43.765 42.059 -0.203 0.000 1.284 10 L HN 0.410 nan 8.230 nan 0.000 0.418 11 I N 4.176 124.862 120.570 0.193 0.000 2.339 11 I HA 0.428 4.599 4.170 0.001 0.000 0.290 11 I C 0.049 176.293 176.117 0.213 0.000 0.994 11 I CA -0.645 60.756 61.300 0.168 0.000 1.191 11 I CB 1.532 39.597 38.000 0.109 0.000 1.343 11 I HN 0.229 nan 8.210 nan 0.000 0.458 12 V N 2.665 122.673 119.914 0.157 0.000 2.823 12 V HA 0.769 4.890 4.120 0.001 0.000 0.312 12 V C 0.748 176.895 176.094 0.088 0.000 1.072 12 V CA -0.529 61.852 62.300 0.136 0.000 0.937 12 V CB 1.226 33.146 31.823 0.163 0.000 1.013 12 V HN 0.744 nan 8.190 nan 0.000 0.430 13 K N 1.638 122.080 120.400 0.069 0.000 1.973 13 K HA -0.033 4.287 4.320 0.001 0.000 0.210 13 K C 0.888 177.520 176.600 0.052 0.000 1.045 13 K CA 1.945 58.261 56.287 0.048 0.000 0.937 13 K CB -0.514 32.005 32.500 0.032 0.000 0.721 13 K HN 0.945 nan 8.250 nan 0.000 0.438 14 D N 0.098 120.536 120.400 0.064 0.000 2.232 14 D HA 0.232 4.873 4.640 0.001 0.000 0.242 14 D C 0.829 177.186 176.300 0.095 0.000 1.093 14 D CA -0.527 53.507 54.000 0.058 0.000 0.845 14 D CB 1.530 42.343 40.800 0.022 0.000 1.124 14 D HN 0.025 nan 8.370 nan 0.000 0.467 15 L N 5.365 126.639 121.223 0.086 0.000 1.960 15 L HA -0.073 4.268 4.340 0.001 0.000 0.209 15 L C 1.715 178.665 176.870 0.133 0.000 1.090 15 L CA 1.391 56.298 54.840 0.111 0.000 0.759 15 L CB -1.119 40.993 42.059 0.089 0.000 0.892 15 L HN 0.442 nan 8.230 nan 0.000 0.436 16 N N 0.277 119.042 118.700 0.108 0.000 2.122 16 N HA -0.309 4.432 4.740 0.001 0.000 0.199 16 N C 1.849 177.442 175.510 0.139 0.000 1.007 16 N CA 1.917 55.037 53.050 0.115 0.000 0.892 16 N CB -0.480 38.053 38.487 0.076 0.000 1.050 16 N HN 0.418 nan 8.380 nan 0.000 0.468 17 K N 0.138 120.611 120.400 0.122 0.000 2.025 17 K HA -0.038 4.283 4.320 0.001 0.000 0.207 17 K C 1.923 178.748 176.600 0.376 0.000 1.049 17 K CA 1.323 57.696 56.287 0.143 0.000 0.933 17 K CB -0.150 32.331 32.500 -0.031 0.000 0.714 17 K HN 0.115 nan 8.250 nan 0.000 0.438 18 T N 0.556 115.313 114.554 0.339 0.000 2.746 18 T HA -0.120 4.231 4.350 0.001 0.000 0.267 18 T C 1.634 176.475 174.700 0.234 0.000 1.039 18 T CA 1.883 64.153 62.100 0.283 0.000 1.142 18 T CB -0.281 68.675 68.868 0.147 0.000 0.866 18 T HN 0.387 nan 8.240 nan 0.000 0.444 19 T N 2.148 116.815 114.554 0.187 0.000 2.580 19 T HA -0.171 4.180 4.350 0.001 0.000 0.265 19 T C 2.278 177.053 174.700 0.126 0.000 1.063 19 T CA 1.512 63.685 62.100 0.122 0.000 1.170 19 T CB -0.870 68.149 68.868 0.253 0.000 0.863 19 T HN 0.446 nan 8.240 nan 0.000 0.418 20 A N 1.397 124.333 122.820 0.194 0.000 1.896 20 A HA -0.195 4.126 4.320 0.001 0.000 0.220 20 A C 2.035 179.741 177.584 0.203 0.000 1.206 20 A CA 2.351 54.496 52.037 0.181 0.000 0.647 20 A CB -1.364 17.748 19.000 0.187 0.000 0.828 20 A HN 0.545 nan 8.150 nan 0.000 0.455 21 F N 0.449 120.486 119.950 0.145 0.000 2.045 21 F HA -0.276 4.252 4.527 0.001 0.000 0.297 21 F C 2.014 177.826 175.800 0.021 0.000 1.114 21 F CA 2.292 60.350 58.000 0.097 0.000 1.207 21 F CB -0.324 38.701 39.000 0.040 0.000 0.964 21 F HN 0.200 nan 8.300 nan 0.000 0.486 22 L N 0.282 121.615 121.223 0.183 0.000 1.976 22 L HA -0.264 4.077 4.340 0.001 0.000 0.209 22 L C 2.784 179.594 176.870 -0.100 0.000 1.071 22 L CA 1.994 56.778 54.840 -0.094 0.000 0.746 22 L CB -1.116 40.698 42.059 -0.407 0.000 0.890 22 L HN 0.390 nan 8.230 nan 0.000 0.432 23 Q N -0.919 118.825 119.800 -0.094 0.000 2.364 23 Q HA -0.149 4.191 4.340 0.001 0.000 0.207 23 Q C 1.496 177.488 176.000 -0.014 0.000 0.970 23 Q CA 1.084 56.880 55.803 -0.012 0.000 0.888 23 Q CB -0.267 28.509 28.738 0.064 0.000 0.951 23 Q HN 0.462 nan 8.270 nan 0.000 0.469 24 N N 1.201 119.874 118.700 -0.047 0.000 2.132 24 N HA 0.052 4.792 4.740 0.001 0.000 0.187 24 N C 1.794 177.212 175.510 -0.153 0.000 1.038 24 N CA 1.062 54.062 53.050 -0.084 0.000 0.846 24 N CB -0.003 38.439 38.487 -0.074 0.000 1.012 24 N HN 0.264 nan 8.380 nan 0.000 0.429 25 I N -0.562 119.862 120.570 -0.242 0.000 2.270 25 I HA -0.096 4.075 4.170 0.001 0.000 0.239 25 I C 1.038 176.979 176.117 -0.292 0.000 1.080 25 I CA 0.825 61.913 61.300 -0.355 0.000 1.383 25 I CB -0.146 37.449 38.000 -0.674 0.000 1.097 25 I HN -0.053 nan 8.210 nan 0.000 0.420 26 F N 0.792 120.556 119.950 -0.310 0.000 2.797 26 F HA 0.151 4.679 4.527 0.001 0.000 0.302 26 F C 0.741 176.443 175.800 -0.163 0.000 1.130 26 F CA 0.037 57.862 58.000 -0.290 0.000 1.387 26 F CB -1.148 37.582 39.000 -0.449 0.000 1.107 26 F HN 0.129 nan 8.300 nan 0.000 0.577 27 N N 0.129 118.850 118.700 0.036 0.000 2.727 27 N HA -0.178 4.563 4.740 0.001 0.000 0.249 27 N C -0.026 175.528 175.510 0.073 0.000 1.048 27 N CA -0.107 52.962 53.050 0.032 0.000 0.714 27 N CB -0.719 37.779 38.487 0.020 0.000 0.959 27 N HN 0.281 nan 8.380 nan 0.000 0.544 28 A N 0.801 123.665 122.820 0.074 0.000 2.477 28 A HA 0.276 4.597 4.320 0.001 0.000 0.246 28 A C 0.365 178.106 177.584 0.261 0.000 1.078 28 A CA 0.222 52.349 52.037 0.151 0.000 0.770 28 A CB 0.400 19.416 19.000 0.025 0.000 1.011 28 A HN 0.298 nan 8.150 nan 0.000 0.494 29 E N 1.530 121.890 120.200 0.268 0.000 2.167 29 E HA 0.276 4.627 4.350 0.001 0.000 0.284 29 E C -0.011 176.758 176.600 0.280 0.000 1.016 29 E CA -0.182 56.356 56.400 0.230 0.000 0.817 29 E CB 0.966 30.745 29.700 0.133 0.000 1.080 29 E HN 0.705 nan 8.360 nan 0.000 0.397 30 E N 2.650 122.977 120.200 0.210 0.000 2.383 30 E HA 0.065 4.416 4.350 0.001 0.000 0.264 30 E C 0.245 176.798 176.600 -0.078 0.000 1.050 30 E CA 0.079 56.414 56.400 -0.108 0.000 0.896 30 E CB 0.659 30.278 29.700 -0.136 0.000 0.982 30 E HN 0.563 nan 8.360 nan 0.000 0.424 31 I N 2.391 122.887 120.570 -0.123 0.000 2.899 31 I HA 0.186 4.357 4.170 0.001 0.000 0.257 31 I C 0.428 176.527 176.117 -0.031 0.000 1.115 31 I CA 0.857 62.141 61.300 -0.028 0.000 1.451 31 I CB 0.337 38.352 38.000 0.025 0.000 1.251 31 I HN 0.589 nan 8.210 nan 0.000 0.456 32 Y N -0.435 119.828 120.300 -0.061 0.000 2.818 32 Y HA 0.748 5.298 4.550 0.001 0.000 0.341 32 Y C -0.421 175.346 175.900 -0.223 0.000 1.283 32 Y CA -1.063 56.974 58.100 -0.104 0.000 1.075 32 Y CB 0.228 38.665 38.460 -0.038 0.000 1.370 32 Y HN 0.057 nan 8.280 nan 0.000 0.448 42 S N 1.139 116.833 115.700 -0.010 0.000 2.451 42 S HA 0.656 5.127 4.470 0.001 0.000 0.301 42 S C 0.056 174.639 174.600 -0.028 0.000 1.116 42 S CA 0.629 58.821 58.200 -0.012 0.000 1.093 42 S CB 0.976 64.174 63.200 -0.004 0.000 1.017 42 S HN 2.151 nan 8.310 nan 0.000 0.482 43 K N 3.475 123.862 120.400 -0.021 0.000 2.378 43 K HA 0.465 4.786 4.320 0.001 0.000 0.288 43 K C 0.113 176.688 176.600 -0.042 0.000 1.057 43 K CA 0.118 56.387 56.287 -0.030 0.000 0.971 43 K CB -0.420 32.074 32.500 -0.009 0.000 0.975 43 K HN 0.892 nan 8.250 nan 0.000 0.475 44 E N 0.187 120.331 120.200 -0.094 0.000 2.416 44 E HA 0.604 4.955 4.350 0.001 0.000 0.280 44 E C -1.324 175.120 176.600 -0.261 0.000 1.055 44 E CA -1.050 55.267 56.400 -0.139 0.000 0.825 44 E CB 1.416 31.013 29.700 -0.172 0.000 1.312 44 E HN 0.355 nan 8.360 nan 0.000 0.452 45 K N 1.191 121.435 120.400 -0.259 0.000 2.498 45 K HA 0.476 4.797 4.320 0.001 0.000 0.254 45 K C -1.470 174.890 176.600 -0.400 0.000 0.933 45 K CA -0.590 55.465 56.287 -0.386 0.000 0.806 45 K CB 1.958 34.347 32.500 -0.185 0.000 1.301 45 K HN 0.347 nan 8.250 nan 0.000 0.432 46 F N 1.842 121.588 119.950 -0.340 0.000 2.458 46 F HA 0.593 5.121 4.527 0.002 0.000 0.330 46 F C -0.207 175.282 175.800 -0.520 0.000 1.082 46 F CA -0.958 56.946 58.000 -0.161 0.000 0.995 46 F CB 1.095 40.165 39.000 0.117 0.000 1.170 46 F HN 0.293 nan 8.300 nan 0.000 0.478 47 F N 1.725 121.938 119.950 0.438 0.000 2.613 47 F HA 0.480 5.007 4.527 0.001 0.000 0.310 47 F C -0.891 175.063 175.800 0.257 0.000 1.085 47 F CA -0.912 57.248 58.000 0.266 0.000 0.945 47 F CB 1.781 40.897 39.000 0.193 0.000 1.298 47 F HN 0.092 nan 8.300 nan 0.000 0.455 48 L N 3.702 125.144 121.223 0.365 0.000 2.280 48 L HA 0.545 4.886 4.340 0.001 0.000 0.287 48 L C -1.018 176.002 176.870 0.250 0.000 1.023 48 L CA -0.450 54.550 54.840 0.267 0.000 0.819 48 L CB 1.272 43.425 42.059 0.158 0.000 1.212 48 L HN 0.540 nan 8.230 nan 0.000 0.420 49 I N 4.049 124.775 120.570 0.259 0.000 2.390 49 I HA 0.330 4.501 4.170 0.001 0.000 0.283 49 I C 0.713 176.986 176.117 0.261 0.000 1.016 49 I CA -0.400 61.033 61.300 0.223 0.000 1.151 49 I CB 1.630 39.743 38.000 0.189 0.000 1.293 49 I HN 0.776 nan 8.210 nan 0.000 0.458 50 A N 4.885 127.822 122.820 0.195 0.000 2.578 50 A HA -0.052 4.269 4.320 0.001 0.000 0.298 50 A C 1.142 178.830 177.584 0.172 0.000 1.472 50 A CA 0.559 52.708 52.037 0.185 0.000 0.734 50 A CB -1.868 17.282 19.000 0.250 0.000 1.091 50 A HN 1.762 nan 8.150 nan 0.000 0.426 51 G N -1.468 107.417 108.800 0.141 0.000 2.395 51 G HA2 0.046 4.007 3.960 0.001 0.000 0.292 51 G HA3 0.046 4.007 3.960 0.001 0.000 0.292 51 G C -0.164 174.829 174.900 0.156 0.000 0.953 51 G CA 0.654 45.827 45.100 0.123 0.000 1.207 51 G HN 1.719 nan 8.290 nan 0.000 0.503 52 L N 0.090 121.439 121.223 0.210 0.000 2.482 52 L HA 0.415 4.755 4.340 0.001 0.000 0.269 52 L C -0.489 176.585 176.870 0.339 0.000 0.967 52 L CA -1.201 53.791 54.840 0.253 0.000 0.851 52 L CB 1.283 43.504 42.059 0.270 0.000 1.242 52 L HN 0.371 nan 8.230 nan 0.000 0.404 53 W N 7.055 128.418 121.300 0.106 0.000 2.659 53 W HA 0.238 4.899 4.660 0.002 0.000 0.342 53 W C -0.620 175.992 176.519 0.154 0.000 1.287 53 W CA -0.683 56.717 57.345 0.092 0.000 1.460 53 W CB 0.032 29.506 29.460 0.024 0.000 1.503 53 W HN 0.189 nan 8.180 nan 0.000 0.483 54 I N 7.536 128.375 120.570 0.449 0.000 2.354 54 I HA 0.136 4.306 4.170 0.001 0.000 0.292 54 I C 0.074 176.431 176.117 0.401 0.000 0.989 54 I CA -0.856 60.632 61.300 0.313 0.000 1.188 54 I CB 0.862 39.053 38.000 0.317 0.000 1.342 54 I HN 0.359 nan 8.210 nan 0.000 0.457 55 C N 8.218 127.663 119.300 0.242 0.000 2.417 55 C HA 0.693 5.154 4.460 0.001 0.000 0.324 55 C C -0.570 174.590 174.990 0.284 0.000 1.240 55 C CA -0.480 58.776 59.018 0.396 0.000 1.632 55 C CB 0.605 28.511 27.740 0.277 0.000 2.241 55 C HN 0.554 nan 8.230 nan 0.000 0.499 56 I N 6.514 127.263 120.570 0.299 0.000 2.389 56 I HA 0.435 4.606 4.170 0.001 0.000 0.288 56 I C -0.098 176.094 176.117 0.125 0.000 0.999 56 I CA -0.502 60.929 61.300 0.218 0.000 1.129 56 I CB 1.298 39.484 38.000 0.310 0.000 1.288 56 I HN 0.733 nan 8.210 nan 0.000 0.444 57 M N 4.274 123.934 119.600 0.100 0.000 2.311 57 M HA 0.371 4.851 4.480 0.001 0.000 0.325 57 M C 0.085 176.427 176.300 0.069 0.000 1.061 57 M CA -0.671 54.666 55.300 0.061 0.000 0.957 57 M CB 2.512 35.143 32.600 0.051 0.000 1.646 57 M HN 0.466 nan 8.290 nan 0.000 0.434 58 E N 1.332 121.564 120.200 0.052 0.000 2.384 58 E HA 0.465 4.816 4.350 0.001 0.000 0.266 58 E C -0.271 176.355 176.600 0.044 0.000 1.012 58 E CA 0.272 56.703 56.400 0.052 0.000 0.901 58 E CB 0.731 30.453 29.700 0.038 0.000 0.967 58 E HN 0.846 nan 8.360 nan 0.000 0.435 59 G N 3.205 112.032 108.800 0.045 0.000 2.378 59 G HA2 -0.010 3.951 3.960 0.001 0.000 0.302 59 G HA3 -0.010 3.951 3.960 0.001 0.000 0.302 59 G C -0.494 174.423 174.900 0.029 0.000 1.669 59 G CA -0.217 44.903 45.100 0.034 0.000 0.920 59 G HN 0.655 nan 8.290 nan 0.000 0.697 60 D N -0.341 120.069 120.400 0.017 0.000 2.378 60 D HA 0.037 4.678 4.640 0.001 0.000 0.227 60 D C 1.205 177.506 176.300 0.002 0.000 1.012 60 D CA 0.564 54.569 54.000 0.008 0.000 0.905 60 D CB 0.404 41.206 40.800 0.004 0.000 0.895 60 D HN 0.313 nan 8.370 nan 0.000 0.532 61 S N 0.131 115.837 115.700 0.010 0.000 3.232 61 S HA 0.175 4.646 4.470 0.001 0.000 0.298 61 S C 0.104 174.697 174.600 -0.011 0.000 1.159 61 S CA -0.534 57.671 58.200 0.007 0.000 1.240 61 S CB -1.066 62.149 63.200 0.024 0.000 1.584 61 S HN 0.426 nan 8.310 nan 0.000 0.558 62 L N 1.413 122.612 121.223 -0.040 0.000 2.511 62 L HA 0.622 4.963 4.340 0.001 0.000 0.252 62 L C 0.113 176.938 176.870 -0.075 0.000 1.542 62 L CA -1.027 53.756 54.840 -0.096 0.000 0.822 62 L CB -0.247 41.737 42.059 -0.125 0.000 1.050 62 L HN 0.313 nan 8.230 nan 0.000 0.516 63 Q N 0.635 120.404 119.800 -0.051 0.000 2.584 63 Q HA 0.350 4.691 4.340 0.001 0.000 0.235 63 Q C 0.344 176.316 176.000 -0.048 0.000 1.079 63 Q CA 0.189 55.969 55.803 -0.038 0.000 0.977 63 Q CB 0.279 29.005 28.738 -0.021 0.000 1.293 63 Q HN 0.614 nan 8.270 nan 0.000 0.553 64 E N 0.209 120.389 120.200 -0.035 0.000 2.428 64 E HA 0.180 4.531 4.350 0.001 0.000 0.257 64 E C -0.377 176.209 176.600 -0.023 0.000 1.197 64 E CA -0.274 56.104 56.400 -0.037 0.000 0.974 64 E CB 0.268 29.951 29.700 -0.029 0.000 0.976 64 E HN 0.575 nan 8.360 nan 0.000 0.463 65 R N 0.251 120.734 120.500 -0.027 0.000 2.491 65 R HA 0.249 4.590 4.340 0.001 0.000 0.283 65 R C 0.213 176.553 176.300 0.067 0.000 1.072 65 R CA 0.345 56.460 56.100 0.025 0.000 1.048 65 R CB 0.357 30.634 30.300 -0.038 0.000 0.983 65 R HN 0.595 nan 8.270 nan 0.000 0.450 66 T N -1.271 113.356 114.554 0.121 0.000 2.804 66 T HA 0.138 4.489 4.350 0.001 0.000 0.290 66 T C -0.248 174.580 174.700 0.213 0.000 1.099 66 T CA -0.689 61.485 62.100 0.124 0.000 1.011 66 T CB 0.576 69.495 68.868 0.086 0.000 1.291 66 T HN 0.488 nan 8.240 nan 0.000 0.523 67 Y N 0.754 121.075 120.300 0.034 0.000 2.482 67 Y HA 0.329 4.880 4.550 0.002 0.000 0.270 67 Y C 0.726 176.736 175.900 0.185 0.000 1.152 67 Y CA -1.205 56.926 58.100 0.052 0.000 1.292 67 Y CB -0.463 38.009 38.460 0.020 0.000 1.070 67 Y HN 0.515 nan 8.280 nan 0.000 0.528 68 N N 3.149 121.911 118.700 0.105 0.000 2.414 68 N HA -0.034 4.707 4.740 0.001 0.000 0.268 68 N C -0.509 174.990 175.510 -0.019 0.000 1.286 68 N CA 0.939 53.978 53.050 -0.017 0.000 0.896 68 N CB -0.113 38.365 38.487 -0.016 0.000 1.093 68 N HN 0.497 nan 8.380 nan 0.000 0.480 69 H N 0.095 119.007 119.070 -0.263 0.000 3.014 69 H HA 0.414 4.971 4.556 0.001 0.000 0.337 69 H C -1.106 174.067 175.328 -0.259 0.000 1.320 69 H CA -0.777 55.100 56.048 -0.285 0.000 1.128 69 H CB 0.659 30.244 29.762 -0.295 0.000 1.862 69 H HN 0.173 nan 8.280 nan 0.000 0.536 70 I N 1.620 122.071 120.570 -0.199 0.000 2.336 70 I HA 0.531 4.701 4.170 0.001 0.000 0.292 70 I C 0.229 176.343 176.117 -0.004 0.000 0.991 70 I CA -0.702 60.474 61.300 -0.206 0.000 1.227 70 I CB 1.558 39.456 38.000 -0.170 0.000 1.366 70 I HN 0.699 nan 8.210 nan 0.000 0.466 71 A N 6.738 129.481 122.820 -0.129 0.000 2.318 71 A HA 0.787 5.108 4.320 0.001 0.000 0.324 71 A C -0.979 176.538 177.584 -0.111 0.000 1.170 71 A CA -0.319 51.739 52.037 0.036 0.000 0.810 71 A CB 0.400 19.423 19.000 0.039 0.000 1.198 71 A HN 0.515 nan 8.150 nan 0.000 0.484 72 F N 0.245 120.264 119.950 0.115 0.000 2.432 72 F HA 0.515 5.043 4.527 0.000 0.000 0.329 72 F C 0.663 176.482 175.800 0.031 0.000 1.076 72 F CA -0.313 57.735 58.000 0.079 0.000 1.018 72 F CB 1.861 40.916 39.000 0.092 0.000 1.201 72 F HN 0.623 nan 8.300 nan 0.000 0.489 73 Q N 3.598 123.515 119.800 0.194 0.000 2.314 73 Q HA 0.535 4.876 4.340 0.001 0.000 0.257 73 Q C -0.777 175.250 176.000 0.046 0.000 0.975 73 Q CA -0.186 55.678 55.803 0.102 0.000 0.933 73 Q CB 0.618 29.407 28.738 0.085 0.000 1.195 73 Q HN 0.585 nan 8.270 nan 0.000 0.426 74 I N -0.253 120.297 120.570 -0.034 0.000 3.540 74 I HA 0.674 4.844 4.170 0.001 0.000 0.288 74 I C -0.671 175.416 176.117 -0.050 0.000 1.169 74 I CA -1.468 59.792 61.300 -0.066 0.000 1.038 74 I CB 1.713 39.604 38.000 -0.181 0.000 1.338 74 I HN 0.519 nan 8.210 nan 0.000 0.507 75 Q N 0.152 119.940 119.800 -0.021 0.000 2.345 75 Q HA 0.404 4.744 4.340 0.001 0.000 0.268 75 Q C 0.428 176.411 176.000 -0.027 0.000 1.054 75 Q CA -0.412 55.376 55.803 -0.026 0.000 0.835 75 Q CB 2.172 30.908 28.738 -0.003 0.000 1.339 75 Q HN 0.781 nan 8.270 nan 0.000 0.447 76 S N 2.223 117.897 115.700 -0.043 0.000 2.425 76 S HA -0.349 4.122 4.470 0.001 0.000 0.256 76 S C 1.194 175.783 174.600 -0.018 0.000 1.101 76 S CA 2.271 60.449 58.200 -0.038 0.000 1.188 76 S CB -0.485 62.696 63.200 -0.032 0.000 1.085 76 S HN 0.754 nan 8.310 nan 0.000 0.439 77 E N 1.191 121.385 120.200 -0.010 0.000 2.150 77 E HA -0.076 4.275 4.350 0.001 0.000 0.193 77 E C 2.047 178.648 176.600 0.001 0.000 0.985 77 E CA 1.071 57.467 56.400 -0.007 0.000 0.814 77 E CB -0.318 29.376 29.700 -0.010 0.000 0.752 77 E HN 0.662 nan 8.360 nan 0.000 0.466 78 E N 0.283 120.498 120.200 0.025 0.000 2.204 78 E HA -0.145 4.205 4.350 0.001 0.000 0.195 78 E C 1.963 178.629 176.600 0.111 0.000 0.990 78 E CA 0.960 57.409 56.400 0.081 0.000 0.821 78 E CB -0.046 29.764 29.700 0.183 0.000 0.750 78 E HN 0.077 nan 8.360 nan 0.000 0.477 79 V N 2.045 121.989 119.914 0.050 0.000 2.250 79 V HA -0.322 3.799 4.120 0.001 0.000 0.250 79 V C 1.712 177.823 176.094 0.029 0.000 1.060 79 V CA 2.230 64.547 62.300 0.028 0.000 1.030 79 V CB -0.507 31.308 31.823 -0.014 0.000 0.643 79 V HN 0.226 nan 8.190 nan 0.000 0.445 80 D N -0.444 119.959 120.400 0.005 0.000 2.117 80 D HA -0.135 4.506 4.640 0.001 0.000 0.198 80 D C 2.273 178.553 176.300 -0.032 0.000 0.982 80 D CA 1.250 55.243 54.000 -0.012 0.000 0.828 80 D CB -0.241 40.549 40.800 -0.017 0.000 0.967 80 D HN 0.574 nan 8.370 nan 0.000 0.464 81 E N -0.607 119.563 120.200 -0.049 0.000 2.077 81 E HA -0.172 4.178 4.350 0.001 0.000 0.193 81 E C 1.937 178.433 176.600 -0.174 0.000 0.989 81 E CA 0.673 57.000 56.400 -0.121 0.000 0.800 81 E CB -0.138 29.464 29.700 -0.163 0.000 0.746 81 E HN 0.413 nan 8.360 nan 0.000 0.452 82 Y N 0.726 120.937 120.300 -0.150 0.000 2.314 82 Y HA -0.181 4.369 4.550 0.001 0.000 0.293 82 Y C 2.648 178.407 175.900 -0.234 0.000 1.129 82 Y CA 1.319 59.289 58.100 -0.216 0.000 1.201 82 Y CB 0.025 38.348 38.460 -0.228 0.000 0.999 82 Y HN 0.022 nan 8.280 nan 0.000 0.541 83 T N -0.413 114.135 114.554 -0.010 0.000 2.652 83 T HA -0.268 4.083 4.350 0.001 0.000 0.267 83 T C 1.659 176.311 174.700 -0.079 0.000 1.039 83 T CA 1.730 63.800 62.100 -0.051 0.000 1.153 83 T CB -0.312 68.542 68.868 -0.022 0.000 0.863 83 T HN 0.283 nan 8.240 nan 0.000 0.428 84 E N 1.225 121.377 120.200 -0.080 0.000 2.049 84 E HA -0.183 4.168 4.350 0.001 0.000 0.198 84 E C 2.322 178.851 176.600 -0.117 0.000 1.007 84 E CA 1.517 57.864 56.400 -0.089 0.000 0.809 84 E CB -0.123 29.520 29.700 -0.094 0.000 0.749 84 E HN 0.406 nan 8.360 nan 0.000 0.450 85 R N -0.204 120.193 120.500 -0.172 0.000 2.083 85 R HA -0.121 4.220 4.340 0.001 0.000 0.237 85 R C 2.618 178.800 176.300 -0.196 0.000 1.137 85 R CA 1.824 57.800 56.100 -0.205 0.000 0.951 85 R CB -0.571 29.547 30.300 -0.305 0.000 0.851 85 R HN 0.293 nan 8.270 nan 0.000 0.434 86 I N 1.040 121.464 120.570 -0.243 0.000 2.179 86 I HA -0.293 3.878 4.170 0.001 0.000 0.242 86 I C 2.151 178.198 176.117 -0.118 0.000 1.088 86 I CA 1.485 62.611 61.300 -0.289 0.000 1.357 86 I CB -0.248 37.458 38.000 -0.491 0.000 1.051 86 I HN 0.122 nan 8.210 nan 0.000 0.409 87 K N 0.989 121.342 120.400 -0.078 0.000 2.074 87 K HA -0.158 4.163 4.320 0.001 0.000 0.209 87 K C 1.968 178.562 176.600 -0.009 0.000 1.048 87 K CA 1.669 57.945 56.287 -0.019 0.000 0.926 87 K CB -0.350 32.140 32.500 -0.016 0.000 0.713 87 K HN 0.330 nan 8.250 nan 0.000 0.444 88 A N 0.375 123.172 122.820 -0.038 0.000 2.235 88 A HA 0.042 4.363 4.320 0.001 0.000 0.208 88 A C 1.550 179.128 177.584 -0.010 0.000 1.172 88 A CA 0.683 52.704 52.037 -0.027 0.000 0.786 88 A CB -0.165 18.804 19.000 -0.051 0.000 0.804 88 A HN 0.158 nan 8.150 nan 0.000 0.479 89 L N -1.812 119.413 121.223 0.004 0.000 2.693 89 L HA 0.284 4.625 4.340 0.001 0.000 0.235 89 L C 1.582 178.529 176.870 0.129 0.000 1.127 89 L CA 0.801 55.678 54.840 0.062 0.000 0.914 89 L CB 0.370 42.459 42.059 0.050 0.000 1.193 89 L HN 0.458 nan 8.230 nan 0.000 0.502 90 G N 1.096 109.955 108.800 0.100 0.000 2.258 90 G HA2 -0.281 3.680 3.960 0.001 0.000 0.274 90 G HA3 -0.281 3.680 3.960 0.001 0.000 0.274 90 G C 0.397 175.419 174.900 0.203 0.000 1.021 90 G CA 0.595 45.772 45.100 0.128 0.000 0.798 90 G HN 0.330 nan 8.290 nan 0.000 0.507 91 V N -1.545 118.508 119.914 0.231 0.000 2.834 91 V HA 0.699 4.820 4.120 0.001 0.000 0.301 91 V C 0.712 176.987 176.094 0.302 0.000 1.066 91 V CA -0.240 62.260 62.300 0.334 0.000 1.052 91 V CB 1.701 33.778 31.823 0.423 0.000 1.021 91 V HN 0.553 nan 8.190 nan 0.000 0.480 92 E N 4.922 125.341 120.200 0.365 0.000 2.351 92 E HA 0.268 4.619 4.350 0.001 0.000 0.266 92 E C -0.469 176.392 176.600 0.434 0.000 1.031 92 E CA 0.026 56.642 56.400 0.361 0.000 0.911 92 E CB 0.413 30.338 29.700 0.375 0.000 0.986 92 E HN 0.841 nan 8.360 nan 0.000 0.446 93 M N 4.856 124.650 119.600 0.322 0.000 2.165 93 M HA 0.305 4.786 4.480 0.001 0.000 0.283 93 M C -1.234 175.214 176.300 0.247 0.000 0.978 93 M CA -0.732 54.751 55.300 0.305 0.000 0.948 93 M CB 1.269 33.979 32.600 0.184 0.000 1.599 93 M HN 0.363 nan 8.290 nan 0.000 0.450 94 K N 4.497 125.061 120.400 0.273 0.000 2.355 94 K HA 0.324 4.645 4.320 0.001 0.000 0.270 94 K C -2.398 174.308 176.600 0.178 0.000 1.003 94 K CA -1.050 55.367 56.287 0.217 0.000 0.957 94 K CB 0.125 32.759 32.500 0.223 0.000 0.939 94 K HN 0.380 nan 8.250 nan 0.000 0.482 95 P HA -0.063 nan 4.420 nan 0.000 0.267 95 P C -0.865 176.509 177.300 0.124 0.000 1.200 95 P CA 0.013 63.177 63.100 0.106 0.000 0.772 95 P CB 0.496 32.244 31.700 0.079 0.000 0.855 96 E N 2.468 122.731 120.200 0.104 0.000 2.259 96 E HA 0.096 4.447 4.350 0.001 0.000 0.281 96 E C -0.142 176.518 176.600 0.100 0.000 1.037 96 E CA -0.572 55.895 56.400 0.113 0.000 0.854 96 E CB 0.598 30.345 29.700 0.077 0.000 1.051 96 E HN 0.260 nan 8.360 nan 0.000 0.409 97 R N 5.090 125.667 120.500 0.128 0.000 2.312 97 R HA 0.350 4.691 4.340 0.001 0.000 0.311 97 R C -2.355 174.003 176.300 0.096 0.000 1.004 97 R CA -1.536 54.626 56.100 0.103 0.000 0.902 97 R CB 0.745 31.110 30.300 0.109 0.000 1.073 97 R HN 0.249 nan 8.270 nan 0.000 0.457 98 P HA 0.158 nan 4.420 nan 0.000 0.276 98 P C -0.560 176.782 177.300 0.070 0.000 1.235 98 P CA -0.302 62.835 63.100 0.062 0.000 0.772 98 P CB 1.144 32.871 31.700 0.045 0.000 0.871 99 R N 1.882 122.429 120.500 0.079 0.000 1.852 99 R HA 0.240 4.581 4.340 0.001 0.000 0.161 99 R C 0.325 176.664 176.300 0.065 0.000 1.756 99 R CA 0.423 56.575 56.100 0.087 0.000 1.480 99 R CB -0.552 29.820 30.300 0.121 0.000 0.995 99 R HN 0.233 nan 8.270 nan 0.000 0.490 100 V N 0.114 120.067 119.914 0.065 0.000 2.925 100 V HA 0.212 4.333 4.120 0.001 0.000 0.361 100 V C 0.063 176.182 176.094 0.042 0.000 1.361 100 V CA 0.154 62.483 62.300 0.049 0.000 1.184 100 V CB -0.074 31.778 31.823 0.048 0.000 1.245 100 V HN 0.647 nan 8.190 nan 0.000 0.575 101 Q N 0.540 120.364 119.800 0.039 0.000 2.413 101 Q HA 0.058 4.399 4.340 0.001 0.000 0.364 101 Q C 1.316 177.332 176.000 0.028 0.000 1.359 101 Q CA 1.747 57.567 55.803 0.029 0.000 1.097 101 Q CB -2.158 26.594 28.738 0.024 0.000 1.286 101 Q HN 2.251 nan 8.270 nan 0.000 0.358 102 G N -3.201 105.619 108.800 0.033 0.000 2.507 102 G HA2 0.472 4.433 3.960 0.001 0.000 0.205 102 G HA3 0.472 4.433 3.960 0.001 0.000 0.205 102 G C 0.324 175.253 174.900 0.049 0.000 0.996 102 G CA 1.181 46.301 45.100 0.034 0.000 0.776 102 G HN 1.954 nan 8.290 nan 0.000 0.532 103 E N -0.046 120.194 120.200 0.066 0.000 2.641 103 E HA 0.628 4.979 4.350 0.001 0.000 0.224 103 E C 1.907 178.598 176.600 0.153 0.000 0.951 103 E CA 1.250 57.714 56.400 0.106 0.000 1.102 103 E CB 0.134 29.895 29.700 0.102 0.000 1.091 103 E HN 2.349 nan 8.360 nan 0.000 0.507 104 G N 0.342 109.188 108.800 0.077 0.000 2.796 104 G HA2 -0.201 3.760 3.960 0.001 0.000 0.226 104 G HA3 -0.201 3.760 3.960 0.001 0.000 0.226 104 G C -0.087 174.835 174.900 0.037 0.000 1.381 104 G CA -0.153 44.954 45.100 0.012 0.000 0.867 104 G HN 0.663 nan 8.290 nan 0.000 0.552 105 R N -0.666 119.805 120.500 -0.049 0.000 2.758 105 R HA 0.815 5.156 4.340 0.001 0.000 0.265 105 R C -0.234 176.068 176.300 0.003 0.000 1.016 105 R CA -0.478 55.621 56.100 -0.000 0.000 1.040 105 R CB 1.882 32.169 30.300 -0.022 0.000 1.152 105 R HN 0.554 nan 8.270 nan 0.000 0.503 106 S N 0.346 116.065 115.700 0.032 0.000 2.556 106 S HA 0.596 5.066 4.470 0.001 0.000 0.271 106 S C -1.147 173.329 174.600 -0.207 0.000 1.135 106 S CA -0.721 57.432 58.200 -0.079 0.000 0.858 106 S CB 1.501 64.660 63.200 -0.068 0.000 1.114 106 S HN 0.413 nan 8.310 nan 0.000 0.468 107 I N 1.958 122.327 120.570 -0.335 0.000 2.533 107 I HA 0.505 4.676 4.170 0.001 0.000 0.290 107 I C -1.652 174.285 176.117 -0.300 0.000 1.056 107 I CA -0.779 60.401 61.300 -0.200 0.000 1.057 107 I CB 1.511 39.497 38.000 -0.024 0.000 1.240 107 I HN 0.531 nan 8.210 nan 0.000 0.423 108 Y N 5.905 126.317 120.300 0.187 0.000 2.393 108 Y HA 0.753 5.304 4.550 0.002 0.000 0.341 108 Y C -0.329 175.714 175.900 0.239 0.000 0.988 108 Y CA -0.919 57.250 58.100 0.116 0.000 1.078 108 Y CB 1.745 40.195 38.460 -0.017 0.000 1.203 108 Y HN 0.518 nan 8.280 nan 0.000 0.453 109 F N -0.524 119.488 119.950 0.103 0.000 2.693 109 F HA 0.695 5.223 4.527 0.001 0.000 0.309 109 F C -2.252 173.602 175.800 0.090 0.000 1.129 109 F CA -1.917 56.154 58.000 0.119 0.000 0.948 109 F CB 1.119 40.230 39.000 0.185 0.000 1.315 109 F HN 0.306 nan 8.300 nan 0.000 0.447 110 Y N 1.614 122.130 120.300 0.360 0.000 2.419 110 Y HA 0.331 4.882 4.550 0.002 0.000 0.328 110 Y C 0.495 176.556 175.900 0.269 0.000 1.162 110 Y CA -0.463 57.785 58.100 0.245 0.000 1.174 110 Y CB 0.997 39.550 38.460 0.154 0.000 1.228 110 Y HN 0.778 nan 8.280 nan 0.000 0.473 111 D N 0.654 121.214 120.400 0.267 0.000 2.440 111 D HA 0.011 4.652 4.640 0.001 0.000 0.269 111 D C 0.367 176.496 176.300 -0.284 0.000 1.249 111 D CA -0.255 53.450 54.000 -0.491 0.000 1.055 111 D CB 0.411 40.804 40.800 -0.678 0.000 1.104 111 D HN 0.550 nan 8.370 nan 0.000 0.561 112 F N -1.009 118.867 119.950 -0.123 0.000 2.771 112 F HA 0.083 4.611 4.527 0.002 0.000 0.299 112 F C 0.846 176.617 175.800 -0.048 0.000 1.177 112 F CA 0.091 58.067 58.000 -0.041 0.000 1.450 112 F CB 0.141 39.114 39.000 -0.045 0.000 1.114 112 F HN 0.008 nan 8.300 nan 0.000 0.587 113 D N 0.366 120.782 120.400 0.027 0.000 2.963 113 D HA 0.074 4.715 4.640 0.001 0.000 0.361 113 D C -0.205 175.916 176.300 -0.298 0.000 1.317 113 D CA -0.058 53.879 54.000 -0.105 0.000 0.832 113 D CB -0.009 40.728 40.800 -0.106 0.000 1.135 113 D HN 0.020 nan 8.370 nan 0.000 0.476 114 N N 0.628 119.243 118.700 -0.142 0.000 2.690 114 N HA -0.216 4.525 4.740 0.001 0.000 0.249 114 N C -0.435 175.074 175.510 -0.001 0.000 1.125 114 N CA 1.017 54.001 53.050 -0.110 0.000 0.794 114 N CB -1.837 36.560 38.487 -0.150 0.000 1.152 114 N HN 0.633 nan 8.380 nan 0.000 0.571 115 H N -0.172 118.961 119.070 0.104 0.000 2.742 115 H HA 0.324 4.881 4.556 0.002 0.000 0.302 115 H C 0.386 175.594 175.328 -0.199 0.000 1.069 115 H CA -0.801 55.186 56.048 -0.102 0.000 1.446 115 H CB 0.749 30.384 29.762 -0.211 0.000 1.462 115 H HN 0.051 nan 8.280 nan 0.000 0.499 116 L N 4.888 125.972 121.223 -0.233 0.000 2.276 116 L HA 0.336 4.677 4.340 0.001 0.000 0.286 116 L C -1.426 175.061 176.870 -0.639 0.000 1.061 116 L CA 0.033 54.572 54.840 -0.501 0.000 0.807 116 L CB -0.183 41.683 42.059 -0.323 0.000 1.177 116 L HN 0.436 nan 8.230 nan 0.000 0.429 117 F N 3.288 123.011 119.950 -0.379 0.000 2.532 117 F HA 0.518 5.046 4.527 0.001 0.000 0.321 117 F C 0.060 175.728 175.800 -0.220 0.000 1.089 117 F CA -0.593 57.249 58.000 -0.264 0.000 0.926 117 F CB 1.790 40.495 39.000 -0.492 0.000 1.168 117 F HN 0.469 nan 8.300 nan 0.000 0.459 118 E N 3.546 123.897 120.200 0.252 0.000 2.222 118 E HA 0.537 4.887 4.350 0.001 0.000 0.267 118 E C -1.744 174.977 176.600 0.201 0.000 0.884 118 E CA -0.647 55.813 56.400 0.100 0.000 0.764 118 E CB 1.468 31.242 29.700 0.123 0.000 1.169 118 E HN 0.633 nan 8.360 nan 0.000 0.413 119 L N 4.559 125.823 121.223 0.069 0.000 2.276 119 L HA 0.372 4.712 4.340 0.001 0.000 0.286 119 L C -0.339 176.518 176.870 -0.022 0.000 1.024 119 L CA -0.763 54.088 54.840 0.017 0.000 0.826 119 L CB 0.852 42.813 42.059 -0.162 0.000 1.211 119 L HN 0.571 nan 8.230 nan 0.000 0.422 120 H N 3.023 122.061 119.070 -0.053 0.000 2.533 120 H HA 0.739 5.296 4.556 0.001 0.000 0.343 120 H C -0.893 174.416 175.328 -0.033 0.000 1.160 120 H CA -0.519 55.497 56.048 -0.053 0.000 1.218 120 H CB 1.932 31.684 29.762 -0.015 0.000 1.566 120 H HN 0.612 nan 8.280 nan 0.000 0.522 121 A N 2.823 125.161 122.820 -0.803 0.000 2.363 121 A HA 0.642 4.962 4.320 0.001 0.000 0.296 121 A C -0.475 176.707 177.584 -0.670 0.000 1.237 121 A CA -0.038 51.679 52.037 -0.533 0.000 0.773 121 A CB -0.016 18.826 19.000 -0.262 0.000 1.153 121 A HN 1.307 nan 8.150 nan 0.000 0.473 122 G N 2.202 110.784 108.800 -0.363 0.000 2.588 122 G HA2 0.449 4.410 3.960 0.001 0.000 0.239 122 G HA3 0.449 4.410 3.960 0.001 0.000 0.239 122 G C -0.241 174.742 174.900 0.139 0.000 1.275 122 G CA -0.189 44.859 45.100 -0.087 0.000 1.181 122 G HN 1.860 nan 8.290 nan 0.000 0.595 123 T N 0.858 115.462 114.554 0.083 0.000 2.939 123 T HA 0.155 4.506 4.350 0.001 0.000 0.312 123 T C 1.869 176.623 174.700 0.090 0.000 1.064 123 T CA 0.505 62.658 62.100 0.087 0.000 1.136 123 T CB 1.076 69.971 68.868 0.046 0.000 1.035 123 T HN 1.588 nan 8.240 nan 0.000 0.538 124 L N 2.561 123.822 121.223 0.064 0.000 2.064 124 L HA -0.111 4.230 4.340 0.001 0.000 0.216 124 L C 2.788 179.675 176.870 0.028 0.000 1.077 124 L CA 2.943 57.801 54.840 0.030 0.000 0.766 124 L CB -1.688 40.374 42.059 0.005 0.000 0.890 124 L HN 1.040 nan 8.230 nan 0.000 0.435 125 E N 0.539 120.755 120.200 0.027 0.000 2.048 125 E HA -0.353 3.998 4.350 0.001 0.000 0.202 125 E C 1.860 178.475 176.600 0.025 0.000 1.021 125 E CA 2.145 58.558 56.400 0.021 0.000 0.825 125 E CB -1.310 28.402 29.700 0.020 0.000 0.756 125 E HN 0.872 nan 8.360 nan 0.000 0.454 126 E N -0.802 119.418 120.200 0.033 0.000 2.285 126 E HA -0.013 4.338 4.350 0.001 0.000 0.194 126 E C 2.181 178.805 176.600 0.042 0.000 0.997 126 E CA 0.459 56.879 56.400 0.034 0.000 0.845 126 E CB 0.124 29.845 29.700 0.034 0.000 0.782 126 E HN 0.170 nan 8.360 nan 0.000 0.491 127 R N 0.703 121.235 120.500 0.053 0.000 2.341 127 R HA 0.113 4.454 4.340 0.001 0.000 0.213 127 R C 0.212 176.531 176.300 0.033 0.000 1.082 127 R CA 0.501 56.635 56.100 0.056 0.000 1.017 127 R CB -0.533 29.803 30.300 0.059 0.000 0.860 127 R HN 0.300 nan 8.270 nan 0.000 0.473 128 L N 0.000 121.238 121.223 0.025 0.000 2.949 128 L HA 0.000 4.341 4.340 0.001 0.000 0.249 128 L CA 0.000 54.850 54.840 0.017 0.000 0.813 128 L CB 0.000 42.066 42.059 0.011 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502