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 2vn1_1_B DATA FIRST_RESID 6 DATA SEQUENCE EFEKVELTAD GGVIKTILKK GDEGEENIPK KGNEVTVHYV GKLESTGKVF DATA SEQUENCE DSSFDRNVPF KFHLEQGEVI KGWDICVSSM RKNEKCLVRI ESMYGYGDEG DATA SEQUENCE CGESIPGNSV LLFEIELLSF RELE 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.805 176.600 0.341 0.000 1.382 6 E CA 0.000 56.546 56.400 0.243 0.000 0.976 6 E CB 0.000 29.792 29.700 0.154 0.000 0.812 7 F N -1.074 118.878 119.950 0.003 0.000 2.675 7 F HA 0.417 4.944 4.527 0.000 0.000 0.315 7 F C 0.441 176.241 175.800 -0.000 0.000 0.888 7 F CA -0.306 57.695 58.000 0.001 0.000 1.100 7 F CB -0.130 38.871 39.000 0.001 0.000 0.908 7 F HN -0.026 nan 8.300 nan 0.000 0.657 8 E N 3.760 123.563 120.200 -0.662 0.000 2.406 8 E HA 0.031 4.383 4.350 0.003 0.000 0.258 8 E C -0.506 175.977 176.600 -0.194 0.000 1.043 8 E CA 0.040 56.172 56.400 -0.445 0.000 0.929 8 E CB 0.386 29.766 29.700 -0.534 0.000 0.969 8 E HN 0.323 nan 8.360 nan 0.000 0.462 9 K N 4.045 124.380 120.400 -0.109 0.000 2.274 9 K HA 0.345 4.667 4.320 0.003 0.000 0.262 9 K C -1.523 175.039 176.600 -0.064 0.000 0.961 9 K CA -0.747 55.502 56.287 -0.064 0.000 0.833 9 K CB 1.260 33.744 32.500 -0.026 0.000 1.102 9 K HN 0.282 nan 8.250 nan 0.000 0.436 10 V N 3.614 123.490 119.914 -0.064 0.000 2.487 10 V HA 0.244 4.366 4.120 0.003 0.000 0.298 10 V C -0.522 175.537 176.094 -0.058 0.000 1.028 10 V CA -0.916 61.347 62.300 -0.062 0.000 0.860 10 V CB 1.500 33.280 31.823 -0.072 0.000 0.991 10 V HN 0.828 nan 8.190 nan 0.000 0.427 11 E N 3.568 123.736 120.200 -0.053 0.000 2.089 11 E HA 0.358 4.710 4.350 0.003 0.000 0.284 11 E C 0.261 176.819 176.600 -0.070 0.000 1.023 11 E CA -0.359 56.006 56.400 -0.058 0.000 0.819 11 E CB 0.989 30.663 29.700 -0.044 0.000 1.076 11 E HN 0.703 nan 8.360 nan 0.000 0.396 12 L N 3.428 124.594 121.223 -0.095 0.000 2.509 12 L HA 0.093 4.435 4.340 0.003 0.000 0.222 12 L C 0.788 177.588 176.870 -0.117 0.000 1.123 12 L CA 0.355 55.133 54.840 -0.102 0.000 0.856 12 L CB -0.078 41.911 42.059 -0.117 0.000 0.985 12 L HN 0.518 nan 8.230 nan 0.000 0.456 13 T N -5.051 109.420 114.554 -0.139 0.000 2.912 13 T HA 0.577 4.929 4.350 0.003 0.000 0.299 13 T C 0.782 175.445 174.700 -0.062 0.000 1.052 13 T CA -0.212 61.814 62.100 -0.124 0.000 0.996 13 T CB 2.438 71.142 68.868 -0.272 0.000 1.070 13 T HN -0.041 nan 8.240 nan 0.000 0.465 14 A N 2.102 124.911 122.820 -0.018 0.000 1.986 14 A HA -0.124 4.199 4.320 0.003 0.000 0.220 14 A C 1.785 179.374 177.584 0.009 0.000 1.171 14 A CA 2.089 54.126 52.037 -0.001 0.000 0.640 14 A CB -0.944 18.064 19.000 0.014 0.000 0.811 14 A HN 0.981 nan 8.150 nan 0.000 0.451 15 D N -2.275 118.141 120.400 0.028 0.000 2.349 15 D HA 0.274 4.916 4.640 0.003 0.000 0.224 15 D C 1.184 177.500 176.300 0.027 0.000 1.029 15 D CA 0.856 54.884 54.000 0.046 0.000 0.879 15 D CB -0.748 40.112 40.800 0.101 0.000 0.906 15 D HN 0.832 nan 8.370 nan 0.000 0.528 16 G N -0.261 108.529 108.800 -0.017 0.000 2.143 16 G HA2 -0.264 3.698 3.960 0.003 0.000 0.248 16 G HA3 -0.264 3.698 3.960 0.003 0.000 0.248 16 G C 1.157 176.031 174.900 -0.044 0.000 0.991 16 G CA 0.350 45.431 45.100 -0.032 0.000 0.689 16 G HN 0.658 nan 8.290 nan 0.000 0.522 17 G N -1.176 107.578 108.800 -0.077 0.000 2.471 17 G HA2 0.286 4.248 3.960 0.003 0.000 0.219 17 G HA3 0.286 4.248 3.960 0.003 0.000 0.219 17 G C 0.572 175.343 174.900 -0.214 0.000 1.125 17 G CA 1.356 46.416 45.100 -0.067 0.000 0.775 17 G HN 1.211 nan 8.290 nan 0.000 0.548 18 V N 1.165 120.890 119.914 -0.315 0.000 2.447 18 V HA 0.478 4.600 4.120 0.003 0.000 0.292 18 V C -0.760 175.251 176.094 -0.138 0.000 1.021 18 V CA -0.646 61.516 62.300 -0.231 0.000 0.850 18 V CB 1.764 33.383 31.823 -0.340 0.000 1.005 18 V HN 0.109 nan 8.190 nan 0.000 0.426 19 I N 4.454 124.979 120.570 -0.075 0.000 2.436 19 I HA 0.531 4.703 4.170 0.003 0.000 0.289 19 I C -0.275 175.816 176.117 -0.044 0.000 1.010 19 I CA -0.604 60.664 61.300 -0.055 0.000 1.098 19 I CB 2.126 40.108 38.000 -0.031 0.000 1.266 19 I HN 0.510 nan 8.210 nan 0.000 0.434 20 K N 4.369 124.737 120.400 -0.054 0.000 2.207 20 K HA 0.622 4.944 4.320 0.003 0.000 0.255 20 K C -1.123 175.447 176.600 -0.049 0.000 0.941 20 K CA -0.332 55.923 56.287 -0.054 0.000 0.825 20 K CB 1.743 34.199 32.500 -0.074 0.000 1.119 20 K HN 0.541 nan 8.250 nan 0.000 0.430 21 T N 4.681 119.212 114.554 -0.038 0.000 2.833 21 T HA 0.365 4.717 4.350 0.003 0.000 0.297 21 T C 0.001 174.676 174.700 -0.043 0.000 1.015 21 T CA -0.583 61.495 62.100 -0.038 0.000 0.963 21 T CB 0.340 69.204 68.868 -0.006 0.000 0.955 21 T HN 0.465 nan 8.240 nan 0.000 0.449 22 I N 4.469 124.990 120.570 -0.081 0.000 2.505 22 I HA 0.092 4.264 4.170 0.003 0.000 0.287 22 I C 1.214 177.308 176.117 -0.038 0.000 1.104 22 I CA -0.043 61.210 61.300 -0.078 0.000 1.387 22 I CB 0.685 38.604 38.000 -0.135 0.000 1.404 22 I HN 0.619 nan 8.210 nan 0.000 0.528 23 L N 5.676 126.903 121.223 0.008 0.000 2.307 23 L HA 0.165 4.507 4.340 0.003 0.000 0.211 23 L C 0.914 177.823 176.870 0.065 0.000 1.099 23 L CA 0.620 55.491 54.840 0.051 0.000 0.816 23 L CB -0.212 41.877 42.059 0.051 0.000 0.952 23 L HN 0.548 nan 8.230 nan 0.000 0.455 24 K N 0.905 121.330 120.400 0.041 0.000 2.565 24 K HA 0.269 4.591 4.320 0.003 0.000 0.251 24 K C -1.088 175.527 176.600 0.024 0.000 0.956 24 K CA -0.588 55.728 56.287 0.049 0.000 0.809 24 K CB 1.750 34.282 32.500 0.053 0.000 1.267 24 K HN -0.167 nan 8.250 nan 0.000 0.438 25 K N 1.769 122.183 120.400 0.023 0.000 2.401 25 K HA 0.138 4.460 4.320 0.003 0.000 0.278 25 K C 0.594 177.204 176.600 0.017 0.000 1.018 25 K CA -0.073 56.217 56.287 0.004 0.000 0.981 25 K CB 0.935 33.437 32.500 0.004 0.000 0.933 25 K HN 0.740 nan 8.250 nan 0.000 0.477 26 G N 1.827 110.633 108.800 0.010 0.000 2.563 26 G HA2 0.040 4.002 3.960 0.003 0.000 0.283 26 G HA3 0.040 4.002 3.960 0.003 0.000 0.283 26 G C -0.533 174.383 174.900 0.026 0.000 1.309 26 G CA -0.628 44.487 45.100 0.024 0.000 1.022 26 G HN 0.532 nan 8.290 nan 0.000 0.501 27 D N 0.730 121.152 120.400 0.036 0.000 2.389 27 D HA 0.178 4.820 4.640 0.003 0.000 0.247 27 D C 0.675 176.994 176.300 0.031 0.000 1.128 27 D CA 0.137 54.157 54.000 0.033 0.000 0.884 27 D CB 1.023 41.845 40.800 0.037 0.000 1.194 27 D HN 0.148 nan 8.370 nan 0.000 0.441 28 E N 0.358 120.572 120.200 0.023 0.000 2.391 28 E HA 0.492 4.844 4.350 0.003 0.000 0.255 28 E C 0.714 177.329 176.600 0.025 0.000 1.187 28 E CA -0.120 56.292 56.400 0.019 0.000 0.941 28 E CB 0.821 30.529 29.700 0.014 0.000 1.010 28 E HN 0.649 nan 8.360 nan 0.000 0.458 29 G N 0.914 109.727 108.800 0.022 0.000 2.640 29 G HA2 -0.170 3.792 3.960 0.003 0.000 0.686 29 G HA3 -0.170 3.792 3.960 0.003 0.000 0.686 29 G C 0.358 175.280 174.900 0.035 0.000 1.229 29 G CA 0.018 45.133 45.100 0.026 0.000 0.796 29 G HN 0.531 nan 8.290 nan 0.000 0.654 30 E N 0.211 120.430 120.200 0.032 0.000 2.208 30 E HA -0.113 4.239 4.350 0.003 0.000 0.193 30 E C 2.211 178.854 176.600 0.071 0.000 0.988 30 E CA 1.305 57.726 56.400 0.035 0.000 0.828 30 E CB 0.063 29.776 29.700 0.022 0.000 0.763 30 E HN 0.588 nan 8.360 nan 0.000 0.478 31 E N 0.405 120.653 120.200 0.079 0.000 2.516 31 E HA -0.144 4.208 4.350 0.003 0.000 0.199 31 E C 0.564 177.301 176.600 0.228 0.000 1.069 31 E CA 0.489 56.959 56.400 0.117 0.000 0.876 31 E CB -0.118 29.612 29.700 0.050 0.000 0.843 31 E HN 0.212 nan 8.360 nan 0.000 0.530 32 N N 0.607 119.434 118.700 0.212 0.000 2.230 32 N HA 0.225 4.967 4.740 0.003 0.000 0.202 32 N C -0.176 175.498 175.510 0.274 0.000 1.119 32 N CA 0.006 53.236 53.050 0.299 0.000 0.851 32 N CB 0.912 39.485 38.487 0.144 0.000 0.990 32 N HN 0.239 nan 8.380 nan 0.000 0.497 33 I N 2.859 123.495 120.570 0.110 0.000 2.378 33 I HA 0.282 4.454 4.170 0.003 0.000 0.291 33 I C -2.181 173.581 176.117 -0.592 0.000 0.992 33 I CA -2.117 59.071 61.300 -0.186 0.000 1.154 33 I CB 2.200 40.137 38.000 -0.104 0.000 1.315 33 I HN -0.274 nan 8.210 nan 0.000 0.448 34 P HA 0.153 nan 4.420 nan 0.000 0.271 34 P C -1.240 175.763 177.300 -0.494 0.000 1.218 34 P CA -0.361 61.995 63.100 -1.240 0.000 0.780 34 P CB 1.014 32.101 31.700 -1.022 0.000 0.901 35 K N 1.607 121.820 120.400 -0.312 0.000 2.267 35 K HA 0.338 4.660 4.320 0.003 0.000 0.246 35 K C 0.110 176.651 176.600 -0.100 0.000 0.954 35 K CA -1.283 54.919 56.287 -0.143 0.000 0.824 35 K CB 1.615 34.077 32.500 -0.062 0.000 1.167 35 K HN 0.412 nan 8.250 nan 0.000 0.431 36 K N 0.114 120.478 120.400 -0.059 0.000 2.550 36 K HA -0.059 4.263 4.320 0.003 0.000 0.280 36 K C 0.845 177.439 176.600 -0.010 0.000 0.987 36 K CA 1.797 58.068 56.287 -0.027 0.000 1.048 36 K CB -0.118 32.376 32.500 -0.009 0.000 0.879 36 K HN 0.786 nan 8.250 nan 0.000 0.491 37 G N 2.346 111.152 108.800 0.011 0.000 2.253 37 G HA2 -0.280 3.682 3.960 0.003 0.000 0.251 37 G HA3 -0.280 3.682 3.960 0.003 0.000 0.251 37 G C -0.085 174.851 174.900 0.060 0.000 0.998 37 G CA 0.223 45.347 45.100 0.040 0.000 0.621 37 G HN 0.691 nan 8.290 nan 0.000 0.524 38 N N 1.329 120.027 118.700 -0.003 0.000 2.441 38 N HA 0.377 5.119 4.740 0.003 0.000 0.251 38 N C 0.162 175.598 175.510 -0.124 0.000 1.242 38 N CA 0.193 53.234 53.050 -0.015 0.000 0.898 38 N CB 0.655 39.132 38.487 -0.017 0.000 1.100 38 N HN 0.591 nan 8.380 nan 0.000 0.443 39 E N 1.276 121.388 120.200 -0.147 0.000 2.194 39 E HA 0.245 4.597 4.350 0.003 0.000 0.284 39 E C -1.058 175.354 176.600 -0.313 0.000 1.035 39 E CA -0.462 55.699 56.400 -0.398 0.000 0.836 39 E CB 0.600 30.096 29.700 -0.339 0.000 1.070 39 E HN 0.167 nan 8.360 nan 0.000 0.401 40 V N 3.809 123.408 119.914 -0.525 0.000 2.581 40 V HA 0.348 4.470 4.120 0.003 0.000 0.303 40 V C -0.084 175.820 176.094 -0.317 0.000 1.041 40 V CA -0.618 61.447 62.300 -0.391 0.000 0.907 40 V CB 2.158 33.615 31.823 -0.610 0.000 0.994 40 V HN 0.722 nan 8.190 nan 0.000 0.442 41 T N 3.984 118.462 114.554 -0.126 0.000 2.812 41 T HA 0.705 5.057 4.350 0.003 0.000 0.282 41 T C -0.485 174.221 174.700 0.010 0.000 0.990 41 T CA -0.393 61.658 62.100 -0.082 0.000 0.960 41 T CB 1.437 70.253 68.868 -0.086 0.000 0.948 41 T HN 0.808 nan 8.240 nan 0.000 0.438 42 V N 0.496 120.458 119.914 0.080 0.000 3.182 42 V HA 0.720 4.842 4.120 0.003 0.000 0.308 42 V C -1.571 174.572 176.094 0.082 0.000 1.240 42 V CA -0.984 61.405 62.300 0.148 0.000 1.063 42 V CB 2.388 34.402 31.823 0.318 0.000 1.076 42 V HN 0.809 nan 8.190 nan 0.000 0.446 43 H N 0.775 119.943 119.070 0.163 0.000 2.622 43 H HA 0.801 5.359 4.556 0.003 0.000 0.363 43 H C -1.430 173.971 175.328 0.122 0.000 1.151 43 H CA 0.134 56.141 56.048 -0.068 0.000 1.184 43 H CB 1.950 31.509 29.762 -0.338 0.000 1.643 43 H HN 0.953 nan 8.280 nan 0.000 0.531 44 Y N -0.785 119.587 120.300 0.119 0.000 2.638 44 Y HA 0.628 5.179 4.550 0.003 0.000 0.335 44 Y C -2.012 174.016 175.900 0.213 0.000 1.155 44 Y CA -0.953 57.291 58.100 0.240 0.000 1.046 44 Y CB 0.774 39.506 38.460 0.454 0.000 1.303 44 Y HN 0.217 nan 8.280 nan 0.000 0.460 45 V N 1.696 121.839 119.914 0.381 0.000 2.623 45 V HA 0.816 4.938 4.120 0.003 0.000 0.304 45 V C -0.170 176.060 176.094 0.227 0.000 1.054 45 V CA -0.280 62.128 62.300 0.180 0.000 0.882 45 V CB 1.618 33.519 31.823 0.129 0.000 1.002 45 V HN 1.218 nan 8.190 nan 0.000 0.424 46 G N 3.816 112.550 108.800 -0.111 0.000 2.461 46 G HA2 0.812 4.774 3.960 0.003 0.000 0.323 46 G HA3 0.812 4.774 3.960 0.003 0.000 0.323 46 G C -1.022 173.186 174.900 -1.153 0.000 1.229 46 G CA -0.659 43.959 45.100 -0.802 0.000 0.941 46 G HN 0.801 nan 8.290 nan 0.000 0.477 47 K N 1.203 121.191 120.400 -0.687 0.000 2.512 47 K HA 0.595 4.918 4.320 0.003 0.000 0.263 47 K C -1.280 175.408 176.600 0.146 0.000 0.966 47 K CA -1.047 55.114 56.287 -0.209 0.000 0.851 47 K CB 1.954 34.384 32.500 -0.117 0.000 1.395 47 K HN 0.327 nan 8.250 nan 0.000 0.440 48 L N 2.441 123.825 121.223 0.269 0.000 2.290 48 L HA 0.170 4.512 4.340 0.003 0.000 0.284 48 L C 1.602 178.521 176.870 0.082 0.000 1.078 48 L CA -0.258 54.681 54.840 0.165 0.000 0.815 48 L CB 1.216 43.342 42.059 0.113 0.000 1.162 48 L HN 0.955 nan 8.230 nan 0.000 0.435 49 E N 1.530 121.768 120.200 0.063 0.000 2.110 49 E HA -0.221 4.131 4.350 0.003 0.000 0.193 49 E C 1.896 178.519 176.600 0.037 0.000 0.988 49 E CA 1.587 58.013 56.400 0.044 0.000 0.804 49 E CB 0.297 30.024 29.700 0.045 0.000 0.745 49 E HN 0.849 nan 8.360 nan 0.000 0.458 50 S N -0.272 115.451 115.700 0.037 0.000 2.370 50 S HA -0.188 4.284 4.470 0.003 0.000 0.226 50 S C 2.193 176.808 174.600 0.026 0.000 1.033 50 S CA 1.831 60.048 58.200 0.027 0.000 1.011 50 S CB -0.779 62.434 63.200 0.021 0.000 0.852 50 S HN 0.444 nan 8.310 nan 0.000 0.457 51 T N -3.439 111.134 114.554 0.032 0.000 3.014 51 T HA 0.513 4.866 4.350 0.003 0.000 0.250 51 T C 1.693 176.411 174.700 0.030 0.000 1.060 51 T CA 0.718 62.836 62.100 0.029 0.000 1.040 51 T CB -0.173 68.714 68.868 0.033 0.000 0.971 51 T HN 1.223 nan 8.240 nan 0.000 0.497 52 G N 1.655 110.476 108.800 0.036 0.000 2.168 52 G HA2 -0.304 3.658 3.960 0.003 0.000 0.263 52 G HA3 -0.304 3.658 3.960 0.003 0.000 0.263 52 G C -0.039 174.876 174.900 0.025 0.000 0.977 52 G CA 0.530 45.646 45.100 0.027 0.000 0.659 52 G HN 0.860 nan 8.290 nan 0.000 0.533 53 K N 0.592 121.017 120.400 0.042 0.000 2.172 53 K HA 0.569 4.891 4.320 0.003 0.000 0.276 53 K C 0.571 177.199 176.600 0.047 0.000 1.013 53 K CA -0.747 55.565 56.287 0.041 0.000 0.913 53 K CB 1.151 33.681 32.500 0.051 0.000 1.055 53 K HN -0.012 nan 8.250 nan 0.000 0.461 54 V N 6.574 126.483 119.914 -0.009 0.000 2.521 54 V HA -0.016 4.106 4.120 0.003 0.000 0.286 54 V C 0.681 176.755 176.094 -0.034 0.000 1.034 54 V CA 0.228 62.468 62.300 -0.099 0.000 1.045 54 V CB 0.066 31.832 31.823 -0.096 0.000 0.974 54 V HN 0.822 nan 8.190 nan 0.000 0.480 55 F N 1.312 121.262 119.950 -0.001 0.000 2.717 55 F HA 0.587 5.116 4.527 0.004 0.000 0.297 55 F C 0.363 176.183 175.800 0.035 0.000 1.113 55 F CA -0.400 57.604 58.000 0.007 0.000 1.319 55 F CB 0.306 39.299 39.000 -0.010 0.000 1.097 55 F HN 0.506 nan 8.300 nan 0.000 0.595 56 D N -0.674 119.577 120.400 -0.248 0.000 2.683 56 D HA 0.474 5.116 4.640 0.003 0.000 0.246 56 D C -1.611 174.615 176.300 -0.124 0.000 1.238 56 D CA -0.225 53.755 54.000 -0.033 0.000 0.759 56 D CB 2.000 42.946 40.800 0.243 0.000 1.349 56 D HN 0.077 nan 8.370 nan 0.000 0.426 57 S N -0.148 115.454 115.700 -0.164 0.000 2.543 57 S HA 0.401 4.873 4.470 0.003 0.000 0.274 57 S C 0.440 174.739 174.600 -0.501 0.000 1.149 57 S CA 0.144 58.092 58.200 -0.421 0.000 0.866 57 S CB 0.978 64.097 63.200 -0.135 0.000 1.111 57 S HN 0.609 nan 8.310 nan 0.000 0.457 58 S N 2.497 117.670 115.700 -0.878 0.000 2.474 58 S HA 0.034 4.506 4.470 0.003 0.000 0.235 58 S C 1.226 175.679 174.600 -0.246 0.000 0.997 58 S CA 0.655 58.585 58.200 -0.451 0.000 0.949 58 S CB -0.717 62.298 63.200 -0.309 0.000 0.766 58 S HN 0.670 nan 8.310 nan 0.000 0.517 59 F N 2.204 122.082 119.950 -0.120 0.000 2.661 59 F HA 0.085 4.613 4.527 0.003 0.000 0.298 59 F C 1.906 177.665 175.800 -0.068 0.000 1.137 59 F CA 0.182 58.114 58.000 -0.112 0.000 1.454 59 F CB -0.114 38.787 39.000 -0.165 0.000 1.103 59 F HN 0.149 nan 8.300 nan 0.000 0.577 60 D N 0.583 121.029 120.400 0.075 0.000 2.144 60 D HA -0.127 4.515 4.640 0.003 0.000 0.200 60 D C 1.978 178.311 176.300 0.055 0.000 0.978 60 D CA 1.141 55.172 54.000 0.052 0.000 0.833 60 D CB -0.222 40.591 40.800 0.022 0.000 0.961 60 D HN 0.430 nan 8.370 nan 0.000 0.470 61 R N -0.205 120.327 120.500 0.053 0.000 2.335 61 R HA 0.137 4.479 4.340 0.003 0.000 0.210 61 R C 0.343 176.695 176.300 0.087 0.000 0.892 61 R CA -0.078 56.059 56.100 0.061 0.000 1.048 61 R CB -0.237 30.095 30.300 0.054 0.000 1.067 61 R HN -0.176 nan 8.270 nan 0.000 0.524 62 N N 0.735 119.506 118.700 0.118 0.000 2.738 62 N HA -0.144 4.598 4.740 0.003 0.000 0.249 62 N C -1.675 173.943 175.510 0.179 0.000 1.047 62 N CA 0.606 53.762 53.050 0.177 0.000 0.707 62 N CB -0.833 37.746 38.487 0.153 0.000 0.937 62 N HN 0.179 nan 8.380 nan 0.000 0.545 63 V N 1.971 121.980 119.914 0.159 0.000 2.447 63 V HA 0.476 4.598 4.120 0.003 0.000 0.292 63 V C -1.911 174.221 176.094 0.062 0.000 1.021 63 V CA -1.258 61.109 62.300 0.112 0.000 0.850 63 V CB 1.987 33.865 31.823 0.092 0.000 1.005 63 V HN 0.158 nan 8.190 nan 0.000 0.426 64 P HA 0.065 nan 4.420 nan 0.000 0.267 64 P C -0.751 176.560 177.300 0.018 0.000 1.200 64 P CA -0.083 62.814 63.100 -0.338 0.000 0.772 64 P CB 0.671 32.111 31.700 -0.434 0.000 0.855 65 F N 3.619 123.556 119.950 -0.021 0.000 2.410 65 F HA 0.352 4.880 4.527 0.003 0.000 0.348 65 F C 0.173 176.059 175.800 0.143 0.000 1.106 65 F CA -0.531 57.547 58.000 0.131 0.000 1.163 65 F CB 0.847 40.032 39.000 0.309 0.000 1.129 65 F HN 0.142 nan 8.300 nan 0.000 0.516 66 K N 7.264 127.340 120.400 -0.539 0.000 2.259 66 K HA 0.620 4.942 4.320 0.003 0.000 0.252 66 K C -1.418 174.757 176.600 -0.709 0.000 0.936 66 K CA -0.666 55.307 56.287 -0.523 0.000 0.810 66 K CB 2.218 34.546 32.500 -0.286 0.000 1.143 66 K HN 0.626 nan 8.250 nan 0.000 0.427 67 F N -1.541 117.986 119.950 -0.705 0.000 2.741 67 F HA 0.417 4.946 4.527 0.003 0.000 0.313 67 F C -1.413 174.138 175.800 -0.415 0.000 1.153 67 F CA -1.240 56.454 58.000 -0.510 0.000 0.931 67 F CB 0.950 39.680 39.000 -0.449 0.000 1.335 67 F HN 0.396 nan 8.300 nan 0.000 0.460 68 H N 1.986 121.013 119.070 -0.072 0.000 2.517 68 H HA 0.506 5.064 4.556 0.004 0.000 0.317 68 H C -0.647 174.651 175.328 -0.049 0.000 1.080 68 H CA -0.676 55.283 56.048 -0.147 0.000 1.301 68 H CB 1.497 31.238 29.762 -0.035 0.000 1.425 68 H HN 0.751 nan 8.280 nan 0.000 0.471 69 L N 3.291 124.431 121.223 -0.138 0.000 2.462 69 L HA 0.026 4.368 4.340 0.003 0.000 0.272 69 L C 0.195 177.130 176.870 0.109 0.000 1.166 69 L CA 0.330 55.177 54.840 0.012 0.000 0.880 69 L CB -0.331 41.651 42.059 -0.128 0.000 1.142 69 L HN 0.848 nan 8.230 nan 0.000 0.473 70 E N 3.400 123.707 120.200 0.179 0.000 2.271 70 E HA -0.238 4.114 4.350 0.003 0.000 0.223 70 E C -0.204 176.452 176.600 0.093 0.000 1.223 70 E CA 0.445 56.915 56.400 0.117 0.000 0.704 70 E CB -0.707 29.033 29.700 0.067 0.000 1.194 70 E HN 0.673 nan 8.360 nan 0.000 0.375 71 Q N -1.014 118.857 119.800 0.118 0.000 2.127 71 Q HA 0.184 4.526 4.340 0.003 0.000 0.222 71 Q C 1.186 177.226 176.000 0.067 0.000 0.794 71 Q CA 0.599 56.450 55.803 0.080 0.000 1.010 71 Q CB 1.586 30.376 28.738 0.088 0.000 1.170 71 Q HN 0.578 nan 8.270 nan 0.000 0.479 72 G N 1.618 110.461 108.800 0.073 0.000 2.143 72 G HA2 -0.313 3.649 3.960 0.003 0.000 0.248 72 G HA3 -0.313 3.649 3.960 0.003 0.000 0.248 72 G C 0.694 175.616 174.900 0.038 0.000 0.991 72 G CA 0.670 45.795 45.100 0.041 0.000 0.689 72 G HN 0.384 nan 8.290 nan 0.000 0.522 73 E N -0.911 119.337 120.200 0.079 0.000 2.299 73 E HA 0.247 4.599 4.350 0.003 0.000 0.193 73 E C 1.373 177.962 176.600 -0.017 0.000 0.998 73 E CA 1.088 57.535 56.400 0.078 0.000 0.851 73 E CB 0.260 30.076 29.700 0.193 0.000 0.795 73 E HN 0.903 nan 8.360 nan 0.000 0.492 74 V N -1.322 118.538 119.914 -0.091 0.000 3.102 74 V HA 0.393 4.515 4.120 0.003 0.000 0.312 74 V C 0.201 176.166 176.094 -0.214 0.000 1.135 74 V CA -1.501 60.634 62.300 -0.276 0.000 1.022 74 V CB 1.424 32.907 31.823 -0.566 0.000 1.056 74 V HN 0.093 nan 8.190 nan 0.000 0.436 75 I N -0.944 119.429 120.570 -0.328 0.000 2.932 75 I HA 0.150 4.322 4.170 0.003 0.000 0.295 75 I C 1.569 177.636 176.117 -0.083 0.000 1.227 75 I CA 0.022 61.152 61.300 -0.283 0.000 1.429 75 I CB 0.198 37.918 38.000 -0.466 0.000 1.339 75 I HN 0.935 nan 8.210 nan 0.000 0.589 76 K N 4.222 124.609 120.400 -0.022 0.000 2.089 76 K HA -0.174 4.148 4.320 0.003 0.000 0.210 76 K C 1.945 178.643 176.600 0.163 0.000 1.048 76 K CA 2.065 58.407 56.287 0.092 0.000 0.926 76 K CB -0.580 31.993 32.500 0.120 0.000 0.714 76 K HN 1.016 nan 8.250 nan 0.000 0.448 77 G N -0.072 108.843 108.800 0.191 0.000 2.450 77 G HA2 -0.257 3.706 3.960 0.003 0.000 0.220 77 G HA3 -0.257 3.706 3.960 0.003 0.000 0.220 77 G C 0.988 175.963 174.900 0.124 0.000 1.130 77 G CA 0.826 46.018 45.100 0.153 0.000 0.760 77 G HN 0.410 nan 8.290 nan 0.000 0.557 78 W N 0.975 122.197 121.300 -0.130 0.000 2.409 78 W HA 0.116 4.780 4.660 0.005 0.000 0.299 78 W C 2.285 178.762 176.519 -0.070 0.000 1.203 78 W CA 1.027 58.260 57.345 -0.187 0.000 1.298 78 W CB -0.039 29.186 29.460 -0.392 0.000 1.127 78 W HN 0.113 nan 8.180 nan 0.000 0.528 79 D N -0.100 120.424 120.400 0.207 0.000 2.117 79 D HA -0.166 4.476 4.640 0.003 0.000 0.197 79 D C 2.168 178.531 176.300 0.104 0.000 0.987 79 D CA 1.530 55.649 54.000 0.199 0.000 0.829 79 D CB -0.448 40.450 40.800 0.163 0.000 0.961 79 D HN 0.162 nan 8.370 nan 0.000 0.460 80 I N 0.281 120.890 120.570 0.064 0.000 2.252 80 I HA -0.257 3.915 4.170 0.003 0.000 0.245 80 I C 2.788 178.883 176.117 -0.037 0.000 1.102 80 I CA 0.569 61.873 61.300 0.007 0.000 1.385 80 I CB -0.148 37.841 38.000 -0.019 0.000 1.064 80 I HN 0.129 nan 8.210 nan 0.000 0.414 81 C N 0.448 119.708 119.300 -0.066 0.000 2.462 81 C HA -0.092 4.370 4.460 0.003 0.000 0.278 81 C C 2.885 177.805 174.990 -0.117 0.000 1.253 81 C CA 0.786 59.730 59.018 -0.123 0.000 1.713 81 C CB -0.629 26.983 27.740 -0.213 0.000 2.049 81 C HN 0.347 nan 8.230 nan 0.000 0.477 82 V N 2.151 122.009 119.914 -0.093 0.000 2.407 82 V HA -0.156 3.966 4.120 0.003 0.000 0.248 82 V C 2.742 178.798 176.094 -0.064 0.000 1.055 82 V CA 2.396 64.665 62.300 -0.052 0.000 1.049 82 V CB -0.968 30.933 31.823 0.131 0.000 0.662 82 V HN 0.837 nan 8.190 nan 0.000 0.455 83 S N 0.704 116.380 115.700 -0.041 0.000 2.507 83 S HA -0.122 4.350 4.470 0.003 0.000 0.235 83 S C 1.786 176.330 174.600 -0.093 0.000 0.988 83 S CA 1.203 59.358 58.200 -0.077 0.000 0.944 83 S CB -0.412 62.764 63.200 -0.040 0.000 0.762 83 S HN 0.735 nan 8.310 nan 0.000 0.526 84 S N -0.084 115.566 115.700 -0.084 0.000 2.540 84 S HA 0.428 4.900 4.470 0.003 0.000 0.218 84 S C 0.387 174.936 174.600 -0.086 0.000 0.977 84 S CA -0.726 57.425 58.200 -0.082 0.000 0.918 84 S CB -0.421 62.734 63.200 -0.075 0.000 0.806 84 S HN 0.455 nan 8.310 nan 0.000 0.496 85 M N 1.598 121.140 119.600 -0.096 0.000 2.368 85 M HA 0.494 4.976 4.480 0.003 0.000 0.311 85 M C 0.104 176.358 176.300 -0.077 0.000 1.168 85 M CA -0.414 54.837 55.300 -0.082 0.000 1.044 85 M CB 1.282 33.835 32.600 -0.078 0.000 1.506 85 M HN 0.054 nan 8.290 nan 0.000 0.475 86 R N 0.574 121.053 120.500 -0.035 0.000 2.664 86 R HA 0.400 4.742 4.340 0.003 0.000 0.286 86 R C -0.704 175.628 176.300 0.054 0.000 0.967 86 R CA -1.061 55.041 56.100 0.004 0.000 0.933 86 R CB 1.638 31.943 30.300 0.008 0.000 1.146 86 R HN 0.517 nan 8.270 nan 0.000 0.468 87 K N 1.990 122.471 120.400 0.135 0.000 2.530 87 K HA -0.205 4.117 4.320 0.003 0.000 0.280 87 K C -0.220 176.432 176.600 0.087 0.000 1.004 87 K CA 0.666 57.049 56.287 0.160 0.000 1.071 87 K CB 0.182 32.792 32.500 0.184 0.000 0.876 87 K HN 0.631 nan 8.250 nan 0.000 0.487 88 N N 1.131 119.880 118.700 0.081 0.000 2.878 88 N HA -0.209 4.533 4.740 0.003 0.000 0.247 88 N C -0.661 174.883 175.510 0.057 0.000 1.021 88 N CA 1.213 54.304 53.050 0.067 0.000 0.873 88 N CB -0.963 37.557 38.487 0.056 0.000 1.128 88 N HN 0.808 nan 8.380 nan 0.000 0.571 89 E N 1.141 121.368 120.200 0.046 0.000 2.331 89 E HA 0.247 4.599 4.350 0.003 0.000 0.272 89 E C -0.477 176.144 176.600 0.035 0.000 1.036 89 E CA -0.044 56.372 56.400 0.027 0.000 0.864 89 E CB 0.702 30.403 29.700 0.002 0.000 1.035 89 E HN 0.039 nan 8.360 nan 0.000 0.408 90 K N 3.324 123.744 120.400 0.034 0.000 2.292 90 K HA 0.427 4.749 4.320 0.003 0.000 0.257 90 K C -0.966 175.647 176.600 0.021 0.000 0.940 90 K CA -0.742 55.572 56.287 0.046 0.000 0.811 90 K CB 1.295 33.834 32.500 0.065 0.000 1.120 90 K HN 0.678 nan 8.250 nan 0.000 0.428 91 C N 1.105 120.413 119.300 0.012 0.000 3.291 91 C HA 0.749 5.211 4.460 0.003 0.000 0.316 91 C C -1.581 173.415 174.990 0.010 0.000 1.391 91 C CA -1.251 57.763 59.018 -0.007 0.000 1.394 91 C CB 0.506 28.219 27.740 -0.046 0.000 1.744 91 C HN 0.828 nan 8.230 nan 0.000 0.461 92 L N 2.103 123.331 121.223 0.009 0.000 2.325 92 L HA 0.840 5.182 4.340 0.003 0.000 0.281 92 L C -0.732 176.149 176.870 0.018 0.000 1.004 92 L CA -0.338 54.521 54.840 0.033 0.000 0.823 92 L CB 1.429 43.509 42.059 0.035 0.000 1.236 92 L HN 0.952 nan 8.230 nan 0.000 0.415 93 V N 6.261 126.201 119.914 0.044 0.000 2.540 93 V HA 0.611 4.734 4.120 0.003 0.000 0.302 93 V C -0.666 175.483 176.094 0.091 0.000 1.035 93 V CA -0.681 61.638 62.300 0.031 0.000 0.873 93 V CB 1.849 33.653 31.823 -0.032 0.000 0.992 93 V HN 0.937 nan 8.190 nan 0.000 0.428 94 R N 6.381 126.916 120.500 0.058 0.000 2.229 94 R HA 0.634 4.977 4.340 0.003 0.000 0.332 94 R C -1.293 175.055 176.300 0.081 0.000 0.989 94 R CA -0.453 55.691 56.100 0.074 0.000 0.842 94 R CB 0.901 31.227 30.300 0.043 0.000 1.119 94 R HN 0.763 nan 8.270 nan 0.000 0.456 95 I N 4.131 124.787 120.570 0.143 0.000 2.382 95 I HA 0.225 4.397 4.170 0.003 0.000 0.286 95 I C -0.054 176.163 176.117 0.166 0.000 1.002 95 I CA -0.675 60.721 61.300 0.160 0.000 1.135 95 I CB 1.952 40.108 38.000 0.259 0.000 1.288 95 I HN 0.546 nan 8.210 nan 0.000 0.448 96 E N 3.332 123.629 120.200 0.162 0.000 2.373 96 E HA 0.083 4.435 4.350 0.003 0.000 0.263 96 E C 1.099 177.802 176.600 0.172 0.000 1.073 96 E CA -0.047 56.448 56.400 0.158 0.000 0.894 96 E CB 1.014 30.808 29.700 0.157 0.000 1.008 96 E HN 0.751 nan 8.360 nan 0.000 0.420 97 S N 2.810 118.580 115.700 0.118 0.000 2.399 97 S HA -0.373 4.099 4.470 0.003 0.000 0.235 97 S C 1.930 176.556 174.600 0.044 0.000 1.063 97 S CA 1.949 60.200 58.200 0.085 0.000 1.070 97 S CB -0.360 62.877 63.200 0.061 0.000 0.904 97 S HN 0.702 nan 8.310 nan 0.000 0.456 98 M N 0.123 119.740 119.600 0.028 0.000 2.144 98 M HA -0.156 4.326 4.480 0.003 0.000 0.260 98 M C 0.995 177.133 176.300 -0.271 0.000 1.067 98 M CA 1.781 57.005 55.300 -0.128 0.000 1.095 98 M CB -0.205 32.292 32.600 -0.172 0.000 1.365 98 M HN 0.471 nan 8.290 nan 0.000 0.406 99 Y N -0.736 119.560 120.300 -0.007 0.000 2.485 99 Y HA 0.343 4.896 4.550 0.005 0.000 0.260 99 Y C 1.379 177.243 175.900 -0.059 0.000 1.173 99 Y CA -0.015 58.072 58.100 -0.021 0.000 1.252 99 Y CB -0.177 38.287 38.460 0.006 0.000 1.123 99 Y HN 0.227 nan 8.280 nan 0.000 0.524 100 G N -1.332 107.480 108.800 0.020 0.000 3.434 100 G HA2 0.050 4.013 3.960 0.003 0.000 0.197 100 G HA3 0.050 4.013 3.960 0.003 0.000 0.197 100 G C -0.380 174.313 174.900 -0.345 0.000 1.559 100 G CA -0.213 44.808 45.100 -0.132 0.000 0.852 100 G HN 0.125 nan 8.290 nan 0.000 0.682 101 Y N 1.872 122.187 120.300 0.025 0.000 2.571 101 Y HA 0.374 4.927 4.550 0.004 0.000 0.275 101 Y C 1.904 177.791 175.900 -0.021 0.000 1.179 101 Y CA -0.220 57.872 58.100 -0.014 0.000 1.242 101 Y CB 0.044 38.482 38.460 -0.035 0.000 1.126 101 Y HN 0.776 nan 8.280 nan 0.000 0.524 102 G N 0.754 109.590 108.800 0.060 0.000 2.602 102 G HA2 -0.395 3.567 3.960 0.003 0.000 0.317 102 G HA3 -0.395 3.567 3.960 0.003 0.000 0.317 102 G C 0.893 175.818 174.900 0.041 0.000 1.327 102 G CA 0.859 45.976 45.100 0.029 0.000 0.971 102 G HN 0.345 nan 8.290 nan 0.000 0.540 103 D N 0.695 121.108 120.400 0.021 0.000 2.289 103 D HA 0.074 4.716 4.640 0.003 0.000 0.207 103 D C 2.392 178.700 176.300 0.014 0.000 0.966 103 D CA 1.368 55.376 54.000 0.014 0.000 0.868 103 D CB -0.088 40.714 40.800 0.004 0.000 0.943 103 D HN 0.527 nan 8.370 nan 0.000 0.514 104 E N 0.751 120.965 120.200 0.024 0.000 2.072 104 E HA 0.152 4.505 4.350 0.003 0.000 0.190 104 E C 1.395 177.997 176.600 0.004 0.000 0.982 104 E CA 0.801 57.210 56.400 0.016 0.000 0.803 104 E CB -0.267 29.450 29.700 0.028 0.000 0.755 104 E HN 0.266 nan 8.360 nan 0.000 0.453 105 G N -0.625 108.197 108.800 0.037 0.000 2.725 105 G HA2 -0.263 3.699 3.960 0.003 0.000 0.220 105 G HA3 -0.263 3.699 3.960 0.003 0.000 0.220 105 G C -0.564 174.239 174.900 -0.163 0.000 1.357 105 G CA -0.506 44.575 45.100 -0.031 0.000 0.866 105 G HN 0.524 nan 8.290 nan 0.000 0.548 106 C N 1.002 120.071 119.300 -0.384 0.000 2.516 106 C HA 0.866 5.328 4.460 0.003 0.000 0.338 106 C C 1.390 176.164 174.990 -0.361 0.000 1.132 106 C CA 1.558 60.252 59.018 -0.540 0.000 1.310 106 C CB 0.290 27.267 27.740 -1.272 0.000 1.898 106 C HN 2.955 nan 8.230 nan 0.000 0.452 107 G N 5.367 114.028 108.800 -0.232 0.000 2.581 107 G HA2 -0.236 3.727 3.960 0.003 0.000 0.291 107 G HA3 -0.236 3.727 3.960 0.003 0.000 0.291 107 G C 0.322 175.133 174.900 -0.149 0.000 1.277 107 G CA 0.771 45.773 45.100 -0.163 0.000 0.959 107 G HN 0.889 nan 8.290 nan 0.000 0.554 108 E N 0.337 120.461 120.200 -0.126 0.000 2.548 108 E HA 0.232 4.584 4.350 0.003 0.000 0.206 108 E C 2.123 178.649 176.600 -0.123 0.000 1.005 108 E CA 0.608 56.945 56.400 -0.106 0.000 0.951 108 E CB 0.399 30.057 29.700 -0.069 0.000 1.035 108 E HN 0.507 nan 8.360 nan 0.000 0.470 109 S N 0.127 115.721 115.700 -0.176 0.000 2.456 109 S HA 0.110 4.582 4.470 0.003 0.000 0.224 109 S C 0.865 175.265 174.600 -0.334 0.000 1.035 109 S CA -0.001 58.071 58.200 -0.213 0.000 0.940 109 S CB 0.384 63.458 63.200 -0.210 0.000 0.799 109 S HN -0.005 nan 8.310 nan 0.000 0.508 110 I N 4.166 124.515 120.570 -0.367 0.000 2.437 110 I HA 0.484 4.656 4.170 0.003 0.000 0.279 110 I C -2.692 173.297 176.117 -0.214 0.000 1.028 110 I CA -3.028 58.052 61.300 -0.367 0.000 1.142 110 I CB 0.953 38.657 38.000 -0.494 0.000 1.266 110 I HN 0.071 nan 8.210 nan 0.000 0.461 111 P HA 0.136 nan 4.420 nan 0.000 0.272 111 P C 0.363 177.637 177.300 -0.044 0.000 1.240 111 P CA -0.066 62.986 63.100 -0.080 0.000 0.791 111 P CB 1.017 32.683 31.700 -0.057 0.000 0.978 112 G N 0.868 109.653 108.800 -0.025 0.000 2.614 112 G HA2 -0.004 3.958 3.960 0.003 0.000 0.239 112 G HA3 -0.004 3.958 3.960 0.003 0.000 0.239 112 G C 0.369 175.276 174.900 0.012 0.000 1.240 112 G CA -0.358 44.743 45.100 0.002 0.000 0.842 112 G HN 0.707 nan 8.290 nan 0.000 0.584 113 N N -0.934 117.783 118.700 0.028 0.000 2.735 113 N HA -0.174 4.568 4.740 0.003 0.000 0.248 113 N C -0.043 175.488 175.510 0.036 0.000 1.083 113 N CA 1.240 54.308 53.050 0.030 0.000 0.703 113 N CB -1.106 37.392 38.487 0.019 0.000 1.005 113 N HN 0.397 nan 8.380 nan 0.000 0.550 114 S N 0.157 115.885 115.700 0.047 0.000 2.508 114 S HA 0.491 4.963 4.470 0.003 0.000 0.284 114 S C 0.611 175.258 174.600 0.078 0.000 1.192 114 S CA -0.645 57.584 58.200 0.047 0.000 1.070 114 S CB 2.601 65.815 63.200 0.023 0.000 1.004 114 S HN 0.088 nan 8.310 nan 0.000 0.493 115 V N 4.872 124.830 119.914 0.073 0.000 2.465 115 V HA 0.380 4.502 4.120 0.003 0.000 0.279 115 V C -0.125 176.031 176.094 0.104 0.000 1.045 115 V CA -0.423 61.932 62.300 0.091 0.000 0.938 115 V CB 0.831 32.698 31.823 0.073 0.000 0.986 115 V HN 0.678 nan 8.190 nan 0.000 0.467 116 L N 5.831 127.140 121.223 0.143 0.000 2.331 116 L HA 0.645 4.987 4.340 0.003 0.000 0.275 116 L C -0.696 176.231 176.870 0.095 0.000 1.022 116 L CA -0.585 54.338 54.840 0.138 0.000 0.812 116 L CB 1.701 43.923 42.059 0.272 0.000 1.257 116 L HN 0.379 nan 8.230 nan 0.000 0.435 117 L N 2.534 123.730 121.223 -0.045 0.000 2.376 117 L HA 0.544 4.886 4.340 0.003 0.000 0.275 117 L C -1.247 175.519 176.870 -0.174 0.000 0.987 117 L CA -0.196 54.629 54.840 -0.026 0.000 0.828 117 L CB 1.669 43.722 42.059 -0.010 0.000 1.249 117 L HN 0.366 nan 8.230 nan 0.000 0.409 118 F N 1.021 121.043 119.950 0.120 0.000 2.551 118 F HA 0.435 4.964 4.527 0.003 0.000 0.316 118 F C 0.124 175.959 175.800 0.058 0.000 1.089 118 F CA -0.646 57.435 58.000 0.134 0.000 0.915 118 F CB 2.283 41.401 39.000 0.197 0.000 1.186 118 F HN 0.330 nan 8.300 nan 0.000 0.456 119 E N 3.823 124.208 120.200 0.309 0.000 2.145 119 E HA 0.573 4.925 4.350 0.003 0.000 0.270 119 E C -1.064 175.662 176.600 0.209 0.000 0.906 119 E CA -0.396 56.118 56.400 0.189 0.000 0.761 119 E CB 2.061 31.858 29.700 0.161 0.000 1.116 119 E HN 0.420 nan 8.360 nan 0.000 0.408 120 I N 2.150 122.768 120.570 0.080 0.000 2.509 120 I HA 0.272 4.444 4.170 0.003 0.000 0.293 120 I C -0.304 175.851 176.117 0.063 0.000 1.020 120 I CA -0.656 60.662 61.300 0.030 0.000 1.088 120 I CB 2.077 39.916 38.000 -0.268 0.000 1.267 120 I HN 0.462 nan 8.210 nan 0.000 0.430 121 E N 6.097 126.375 120.200 0.130 0.000 2.182 121 E HA 0.302 4.654 4.350 0.003 0.000 0.258 121 E C -1.582 175.091 176.600 0.121 0.000 0.879 121 E CA -0.912 55.571 56.400 0.137 0.000 0.754 121 E CB 1.781 31.611 29.700 0.216 0.000 1.162 121 E HN 0.441 nan 8.360 nan 0.000 0.419 122 L N 6.737 128.009 121.223 0.082 0.000 2.363 122 L HA 0.197 4.539 4.340 0.003 0.000 0.286 122 L C 0.115 177.044 176.870 0.097 0.000 1.106 122 L CA 0.345 55.234 54.840 0.082 0.000 0.859 122 L CB 0.300 42.393 42.059 0.058 0.000 1.223 122 L HN 0.847 nan 8.230 nan 0.000 0.446 123 L N 3.026 124.302 121.223 0.087 0.000 2.095 123 L HA 0.134 4.476 4.340 0.003 0.000 0.204 123 L C 0.874 177.772 176.870 0.047 0.000 1.080 123 L CA 0.877 55.758 54.840 0.068 0.000 0.759 123 L CB -0.476 41.606 42.059 0.039 0.000 0.914 123 L HN 0.857 nan 8.230 nan 0.000 0.439 124 S N -1.463 114.271 115.700 0.056 0.000 2.663 124 S HA 0.518 4.991 4.470 0.003 0.000 0.264 124 S C -1.128 173.533 174.600 0.101 0.000 1.112 124 S CA -1.046 57.161 58.200 0.011 0.000 0.823 124 S CB 1.239 64.377 63.200 -0.102 0.000 1.111 124 S HN 0.125 nan 8.310 nan 0.000 0.476 125 F N -1.353 118.539 119.950 -0.096 0.000 2.779 125 F HA 0.956 5.485 4.527 0.003 0.000 0.316 125 F C -0.940 174.798 175.800 -0.104 0.000 1.164 125 F CA -0.975 56.946 58.000 -0.132 0.000 0.924 125 F CB 1.124 40.039 39.000 -0.142 0.000 1.348 125 F HN 1.134 nan 8.300 nan 0.000 0.467 126 R N 0.246 120.785 120.500 0.064 0.000 2.664 126 R HA 0.544 4.886 4.340 0.003 0.000 0.266 126 R C -1.937 174.394 176.300 0.051 0.000 1.046 126 R CA -0.930 55.158 56.100 -0.020 0.000 0.885 126 R CB 1.736 31.987 30.300 -0.082 0.000 1.254 126 R HN 0.703 nan 8.270 nan 0.000 0.465 127 E N 1.900 122.123 120.200 0.039 0.000 2.354 127 E HA 0.268 4.620 4.350 0.003 0.000 0.269 127 E C -0.584 176.032 176.600 0.026 0.000 1.036 127 E CA -0.432 55.993 56.400 0.043 0.000 0.876 127 E CB 0.861 30.581 29.700 0.034 0.000 1.009 127 E HN 0.498 nan 8.360 nan 0.000 0.416 128 L N 2.701 123.948 121.223 0.039 0.000 2.466 128 L HA 0.651 4.993 4.340 0.003 0.000 0.257 128 L C 0.805 177.688 176.870 0.021 0.000 1.189 128 L CA 0.565 55.430 54.840 0.041 0.000 0.813 128 L CB 0.687 42.785 42.059 0.066 0.000 1.118 128 L HN 0.785 nan 8.230 nan 0.000 0.471 129 E N 0.000 120.210 120.200 0.017 0.000 2.725 129 E HA 0.000 4.352 4.350 0.003 0.000 0.291 129 E CA 0.000 nan 56.400 nan 0.000 0.976 129 E CB 0.000 nan 29.700 nan 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440