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 1i6u_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLMDPLANAL NHISNCERVG KKVVYIKPAS KLIGRVLKVX QDNGYIGEFE DATA SEQUENCE FIEDGRAGIF KVELIGKINK CGAIKPRFPV KKFGYEKFEK RYLPARDFGI DATA SEQUENCE LIVSTTQGVX SHEEAKKRGL GGRLLAYVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 L N 2.516 123.741 121.223 0.003 0.000 2.436 3 L HA 0.518 4.858 4.340 -0.001 0.000 0.265 3 L C 0.709 177.578 176.870 -0.001 0.000 1.168 3 L CA -0.087 54.756 54.840 0.005 0.000 0.815 3 L CB 0.583 42.649 42.059 0.012 0.000 1.109 3 L HN 0.927 nan 8.230 nan 0.000 0.462 4 M N 2.973 122.571 119.600 -0.004 0.000 2.243 4 M HA 0.139 4.619 4.480 -0.001 0.000 0.341 4 M C -0.075 176.218 176.300 -0.012 0.000 1.130 4 M CA -0.410 54.882 55.300 -0.015 0.000 1.162 4 M CB 0.430 33.013 32.600 -0.028 0.000 1.497 4 M HN 0.718 nan 8.290 nan 0.000 0.456 5 D N 4.433 124.821 120.400 -0.021 0.000 2.506 5 D HA -0.023 4.616 4.640 -0.001 0.000 0.234 5 D C -2.176 174.116 176.300 -0.013 0.000 1.143 5 D CA -0.966 53.022 54.000 -0.020 0.000 0.871 5 D CB 0.049 40.829 40.800 -0.034 0.000 1.190 5 D HN 0.382 nan 8.370 nan 0.000 0.459 6 P HA -0.238 nan 4.420 nan 0.000 0.218 6 P C 1.680 178.986 177.300 0.009 0.000 1.165 6 P CA 0.911 64.023 63.100 0.020 0.000 0.922 6 P CB 0.031 31.748 31.700 0.028 0.000 0.794 7 L N -0.892 120.320 121.223 -0.019 0.000 2.056 7 L HA -0.057 4.282 4.340 -0.001 0.000 0.207 7 L C 2.213 179.037 176.870 -0.076 0.000 1.078 7 L CA 2.103 56.913 54.840 -0.049 0.000 0.749 7 L CB -1.608 40.408 42.059 -0.071 0.000 0.901 7 L HN -0.113 nan 8.230 nan 0.000 0.433 8 A N -0.158 122.615 122.820 -0.078 0.000 1.883 8 A HA -0.308 4.011 4.320 -0.001 0.000 0.217 8 A C 2.207 179.737 177.584 -0.090 0.000 1.186 8 A CA 2.001 53.978 52.037 -0.099 0.000 0.624 8 A CB -1.157 17.793 19.000 -0.084 0.000 0.822 8 A HN 0.655 nan 8.150 nan 0.000 0.444 9 N N 0.153 118.823 118.700 -0.050 0.000 2.069 9 N HA -0.116 4.623 4.740 -0.001 0.000 0.191 9 N C 1.731 177.258 175.510 0.027 0.000 1.031 9 N CA 2.267 55.301 53.050 -0.027 0.000 0.852 9 N CB -0.375 38.141 38.487 0.048 0.000 1.018 9 N HN 0.368 nan 8.380 nan 0.000 0.423 10 A N 0.491 123.336 122.820 0.042 0.000 1.877 10 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 10 A C 2.325 179.901 177.584 -0.013 0.000 1.186 10 A CA 1.246 53.316 52.037 0.055 0.000 0.620 10 A CB -0.897 18.111 19.000 0.013 0.000 0.822 10 A HN 0.391 nan 8.150 nan 0.000 0.443 11 L N -0.301 120.869 121.223 -0.089 0.000 2.141 11 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 11 L C 2.239 179.027 176.870 -0.135 0.000 1.094 11 L CA 0.932 55.686 54.840 -0.144 0.000 0.763 11 L CB -0.638 41.290 42.059 -0.220 0.000 0.908 11 L HN 0.367 nan 8.230 nan 0.000 0.437 12 N N -0.837 117.776 118.700 -0.145 0.000 2.106 12 N HA -0.167 4.573 4.740 -0.001 0.000 0.188 12 N C 1.849 177.261 175.510 -0.163 0.000 1.029 12 N CA 1.171 54.113 53.050 -0.180 0.000 0.848 12 N CB -0.450 37.887 38.487 -0.250 0.000 1.007 12 N HN 0.353 nan 8.380 nan 0.000 0.423 13 H N 1.017 120.064 119.070 -0.037 0.000 2.319 13 H HA 0.005 4.560 4.556 -0.001 0.000 0.299 13 H C 2.322 177.634 175.328 -0.028 0.000 1.092 13 H CA 0.911 56.947 56.048 -0.019 0.000 1.302 13 H CB -0.370 29.391 29.762 -0.001 0.000 1.373 13 H HN 0.194 nan 8.280 nan 0.000 0.497 14 I N -0.030 120.583 120.570 0.072 0.000 2.127 14 I HA -0.310 3.859 4.170 -0.001 0.000 0.241 14 I C 2.820 178.928 176.117 -0.014 0.000 1.075 14 I CA 1.252 62.557 61.300 0.009 0.000 1.334 14 I CB -0.382 37.591 38.000 -0.045 0.000 1.040 14 I HN 0.144 nan 8.210 nan 0.000 0.405 15 S N 1.200 116.871 115.700 -0.049 0.000 2.369 15 S HA -0.239 4.230 4.470 -0.001 0.000 0.225 15 S C 1.828 176.412 174.600 -0.028 0.000 1.043 15 S CA 2.282 60.445 58.200 -0.061 0.000 1.074 15 S CB -0.355 62.794 63.200 -0.087 0.000 0.962 15 S HN 0.430 nan 8.310 nan 0.000 0.433 16 N N 0.738 119.429 118.700 -0.015 0.000 2.142 16 N HA -0.043 4.696 4.740 -0.001 0.000 0.186 16 N C 1.929 177.454 175.510 0.025 0.000 1.023 16 N CA 1.402 54.455 53.050 0.005 0.000 0.852 16 N CB -1.266 37.226 38.487 0.008 0.000 0.998 16 N HN 0.441 nan 8.380 nan 0.000 0.424 17 C N 0.870 120.197 119.300 0.044 0.000 2.432 17 C HA -0.004 4.455 4.460 -0.001 0.000 0.282 17 C C 2.658 177.665 174.990 0.028 0.000 1.388 17 C CA 0.259 59.304 59.018 0.045 0.000 1.777 17 C CB -0.865 26.910 27.740 0.059 0.000 1.882 17 C HN 0.466 nan 8.230 nan 0.000 0.520 18 E N 1.424 121.634 120.200 0.017 0.000 2.076 18 E HA -0.136 4.214 4.350 -0.001 0.000 0.190 18 E C 2.347 178.953 176.600 0.010 0.000 0.979 18 E CA 1.085 57.492 56.400 0.012 0.000 0.807 18 E CB -0.339 29.363 29.700 0.003 0.000 0.761 18 E HN 0.603 nan 8.360 nan 0.000 0.454 19 R N -0.089 120.414 120.500 0.006 0.000 2.073 19 R HA -0.074 4.266 4.340 -0.001 0.000 0.234 19 R C 1.845 178.152 176.300 0.012 0.000 1.134 19 R CA 1.721 57.825 56.100 0.007 0.000 0.952 19 R CB -0.531 29.771 30.300 0.003 0.000 0.850 19 R HN 0.139 nan 8.270 nan 0.000 0.433 20 V N 0.701 120.624 119.914 0.016 0.000 3.241 20 V HA 0.029 4.149 4.120 -0.001 0.000 0.269 20 V C 1.463 177.568 176.094 0.019 0.000 1.151 20 V CA 1.440 63.751 62.300 0.019 0.000 1.158 20 V CB -0.267 31.571 31.823 0.025 0.000 0.764 20 V HN 0.836 nan 8.190 nan 0.000 0.508 21 G N 0.052 108.863 108.800 0.018 0.000 2.141 21 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.242 21 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.242 21 G C 0.183 175.095 174.900 0.021 0.000 0.982 21 G CA 0.131 45.241 45.100 0.018 0.000 0.662 21 G HN 0.504 nan 8.290 nan 0.000 0.527 22 K N 0.007 120.422 120.400 0.025 0.000 2.380 22 K HA 0.297 4.616 4.320 -0.001 0.000 0.267 22 K C 1.120 177.735 176.600 0.025 0.000 0.990 22 K CA 0.318 56.623 56.287 0.029 0.000 0.946 22 K CB 0.518 33.041 32.500 0.038 0.000 0.937 22 K HN 0.240 nan 8.250 nan 0.000 0.491 23 K N 0.682 121.098 120.400 0.027 0.000 2.374 23 K HA 0.133 4.452 4.320 -0.001 0.000 0.196 23 K C -0.251 176.358 176.600 0.014 0.000 1.023 23 K CA 0.019 56.319 56.287 0.021 0.000 1.103 23 K CB 0.506 33.019 32.500 0.021 0.000 0.848 23 K HN 0.178 nan 8.250 nan 0.000 0.528 24 V N 0.073 119.998 119.914 0.017 0.000 3.225 24 V HA 0.290 4.409 4.120 -0.001 0.000 0.293 24 V C -1.725 174.371 176.094 0.003 0.000 1.405 24 V CA -1.043 61.249 62.300 -0.014 0.000 1.038 24 V CB 2.498 34.310 31.823 -0.019 0.000 1.123 24 V HN -0.183 nan 8.190 nan 0.000 0.447 25 V N 2.842 122.713 119.914 -0.072 0.000 3.048 25 V HA 0.699 4.818 4.120 -0.001 0.000 0.303 25 V C -2.261 173.752 176.094 -0.134 0.000 1.214 25 V CA -0.379 61.916 62.300 -0.007 0.000 0.984 25 V CB 2.443 34.274 31.823 0.014 0.000 1.054 25 V HN 0.762 nan 8.190 nan 0.000 0.430 26 Y N 5.925 126.210 120.300 -0.025 0.000 2.334 26 Y HA 0.624 5.174 4.550 -0.001 0.000 0.336 26 Y C 0.195 176.067 175.900 -0.047 0.000 0.960 26 Y CA -0.989 57.100 58.100 -0.018 0.000 1.164 26 Y CB 1.634 40.068 38.460 -0.044 0.000 1.155 26 Y HN 0.373 nan 8.280 nan 0.000 0.478 27 I N 4.437 125.077 120.570 0.117 0.000 2.315 27 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 27 I C 0.913 177.090 176.117 0.101 0.000 1.006 27 I CA -0.526 60.836 61.300 0.103 0.000 1.265 27 I CB 1.469 39.566 38.000 0.162 0.000 1.387 27 I HN 0.745 nan 8.210 nan 0.000 0.475 28 K N 6.439 126.867 120.400 0.047 0.000 1.978 28 K HA 0.011 4.330 4.320 -0.001 0.000 0.221 28 K C -1.520 175.099 176.600 0.030 0.000 1.036 28 K CA 0.572 56.872 56.287 0.022 0.000 0.996 28 K CB -1.062 31.440 32.500 0.004 0.000 0.755 28 K HN 0.390 nan 8.250 nan 0.000 0.445 29 P HA -0.056 nan 4.420 nan 0.000 0.260 29 P C -1.484 175.876 177.300 0.099 0.000 1.185 29 P CA 0.645 63.778 63.100 0.055 0.000 0.763 29 P CB 0.730 32.465 31.700 0.057 0.000 0.776 30 A N 2.952 125.812 122.820 0.066 0.000 3.150 30 A HA 0.417 4.737 4.320 -0.001 0.000 0.328 30 A C 0.561 178.252 177.584 0.180 0.000 1.104 30 A CA -0.318 51.768 52.037 0.081 0.000 0.937 30 A CB -0.426 18.348 19.000 -0.377 0.000 1.073 30 A HN 0.492 nan 8.150 nan 0.000 0.497 31 S N -0.021 115.809 115.700 0.217 0.000 2.600 31 S HA 0.259 4.728 4.470 -0.001 0.000 0.265 31 S C 0.988 175.718 174.600 0.217 0.000 1.325 31 S CA -0.193 58.105 58.200 0.162 0.000 1.002 31 S CB 1.042 64.304 63.200 0.102 0.000 0.921 31 S HN 0.382 nan 8.310 nan 0.000 0.554 32 K N 0.171 120.645 120.400 0.122 0.000 2.097 32 K HA 0.096 4.416 4.320 -0.001 0.000 0.206 32 K C 1.823 178.478 176.600 0.091 0.000 1.049 32 K CA 1.032 57.383 56.287 0.108 0.000 0.933 32 K CB -0.634 31.892 32.500 0.043 0.000 0.717 32 K HN 0.640 nan 8.250 nan 0.000 0.442 33 L N 0.376 121.636 121.223 0.061 0.000 2.012 33 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 33 L C 2.003 178.872 176.870 -0.003 0.000 1.073 33 L CA 1.619 56.471 54.840 0.019 0.000 0.748 33 L CB -0.233 41.830 42.059 0.006 0.000 0.891 33 L HN 0.240 nan 8.230 nan 0.000 0.431 34 I N -0.520 120.072 120.570 0.037 0.000 2.226 34 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 34 I C 2.568 178.550 176.117 -0.226 0.000 1.100 34 I CA 1.337 62.613 61.300 -0.040 0.000 1.374 34 I CB -0.840 37.221 38.000 0.102 0.000 1.057 34 I HN 0.349 nan 8.210 nan 0.000 0.413 35 G N 0.540 109.291 108.800 -0.081 0.000 2.446 35 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 35 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 35 G C 1.808 176.599 174.900 -0.181 0.000 1.168 35 G CA 0.474 45.425 45.100 -0.249 0.000 0.771 35 G HN 0.286 nan 8.290 nan 0.000 0.551 36 R N -0.424 120.043 120.500 -0.055 0.000 2.096 36 R HA -0.016 4.324 4.340 -0.001 0.000 0.235 36 R C 2.646 178.886 176.300 -0.099 0.000 1.127 36 R CA 1.040 57.116 56.100 -0.040 0.000 0.968 36 R CB -0.378 29.915 30.300 -0.011 0.000 0.861 36 R HN 0.318 nan 8.270 nan 0.000 0.440 37 V N 1.212 121.034 119.914 -0.153 0.000 2.453 37 V HA -0.189 3.930 4.120 -0.001 0.000 0.247 37 V C 2.207 178.153 176.094 -0.247 0.000 1.048 37 V CA 1.452 63.649 62.300 -0.171 0.000 1.049 37 V CB -0.295 31.423 31.823 -0.175 0.000 0.672 37 V HN 0.299 nan 8.190 nan 0.000 0.457 38 L N -0.184 120.778 121.223 -0.436 0.000 2.131 38 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 38 L C 2.565 179.172 176.870 -0.438 0.000 1.092 38 L CA 1.437 55.884 54.840 -0.655 0.000 0.759 38 L CB -0.549 40.661 42.059 -1.416 0.000 0.903 38 L HN 0.283 nan 8.230 nan 0.000 0.435 39 K N 0.168 120.433 120.400 -0.227 0.000 2.097 39 K HA -0.066 4.254 4.320 -0.001 0.000 0.206 39 K C 0.854 177.480 176.600 0.044 0.000 1.049 39 K CA 0.686 57.022 56.287 0.082 0.000 0.933 39 K CB -0.286 32.287 32.500 0.122 0.000 0.717 39 K HN -0.017 nan 8.250 nan 0.000 0.442 43 D N 1.242 121.699 120.400 0.094 0.000 2.393 43 D HA -0.082 4.557 4.640 -0.001 0.000 0.220 43 D C 0.581 176.921 176.300 0.067 0.000 0.974 43 D CA 0.938 54.979 54.000 0.069 0.000 0.931 43 D CB -0.064 40.771 40.800 0.059 0.000 0.889 43 D HN 0.267 nan 8.370 nan 0.000 0.512 44 N N -0.572 118.191 118.700 0.104 0.000 2.234 44 N HA 0.119 4.858 4.740 -0.001 0.000 0.227 44 N C 0.895 176.400 175.510 -0.010 0.000 1.151 44 N CA 0.324 53.445 53.050 0.117 0.000 0.865 44 N CB 1.373 40.028 38.487 0.281 0.000 1.066 44 N HN 0.097 nan 8.380 nan 0.000 0.515 45 G N 0.986 109.776 108.800 -0.017 0.000 2.203 45 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.263 45 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.263 45 G C 0.375 175.164 174.900 -0.186 0.000 1.012 45 G CA 0.382 45.421 45.100 -0.102 0.000 0.749 45 G HN 0.435 nan 8.290 nan 0.000 0.512 46 Y N -0.202 120.116 120.300 0.030 0.000 2.500 46 Y HA 0.431 4.980 4.550 -0.001 0.000 0.270 46 Y C 1.741 177.641 175.900 0.000 0.000 1.134 46 Y CA 0.862 58.973 58.100 0.018 0.000 1.293 46 Y CB 0.365 38.832 38.460 0.012 0.000 1.063 46 Y HN 0.646 nan 8.280 nan 0.000 0.534 47 I N -4.228 116.416 120.570 0.123 0.000 3.004 47 I HA 0.774 4.943 4.170 -0.001 0.000 0.305 47 I C 0.361 176.524 176.117 0.078 0.000 1.312 47 I CA -1.240 60.106 61.300 0.078 0.000 0.992 47 I CB 1.423 39.451 38.000 0.046 0.000 1.282 47 I HN -0.115 nan 8.210 nan 0.000 0.449 48 G N 1.830 110.672 108.800 0.069 0.000 2.928 48 G HA2 0.295 4.255 3.960 -0.001 0.000 0.163 48 G HA3 0.295 4.255 3.960 -0.001 0.000 0.163 48 G C -0.170 174.797 174.900 0.111 0.000 1.573 48 G CA -0.264 44.876 45.100 0.067 0.000 1.084 48 G HN 0.696 nan 8.290 nan 0.000 0.569 49 E N -0.252 119.990 120.200 0.069 0.000 2.392 49 E HA 0.422 4.772 4.350 -0.001 0.000 0.256 49 E C -0.829 175.857 176.600 0.142 0.000 1.145 49 E CA 0.077 56.503 56.400 0.044 0.000 0.929 49 E CB 1.159 30.846 29.700 -0.021 0.000 0.998 49 E HN 0.326 nan 8.360 nan 0.000 0.442 50 F N -1.492 118.453 119.950 -0.008 0.000 2.665 50 F HA 0.511 5.037 4.527 -0.001 0.000 0.308 50 F C -1.064 174.788 175.800 0.086 0.000 1.112 50 F CA -1.023 56.979 58.000 0.002 0.000 0.972 50 F CB 1.201 40.165 39.000 -0.060 0.000 1.295 50 F HN 0.361 nan 8.300 nan 0.000 0.440 51 E N 2.531 122.894 120.200 0.271 0.000 2.356 51 E HA 0.481 4.831 4.350 -0.001 0.000 0.275 51 E C -2.097 174.749 176.600 0.411 0.000 0.904 51 E CA -0.966 55.573 56.400 0.231 0.000 0.757 51 E CB 2.765 32.512 29.700 0.078 0.000 1.232 51 E HN 0.661 nan 8.360 nan 0.000 0.442 52 F N 2.911 122.987 119.950 0.210 0.000 2.438 52 F HA 0.430 4.957 4.527 -0.001 0.000 0.356 52 F C -0.733 175.049 175.800 -0.031 0.000 1.099 52 F CA -0.422 57.568 58.000 -0.016 0.000 1.185 52 F CB 0.533 39.507 39.000 -0.043 0.000 1.115 52 F HN 0.415 nan 8.300 nan 0.000 0.526 53 I N 5.664 125.784 120.570 -0.750 0.000 2.382 53 I HA 0.149 4.318 4.170 -0.001 0.000 0.285 53 I C -0.542 175.104 176.117 -0.785 0.000 1.007 53 I CA -0.957 60.045 61.300 -0.495 0.000 1.142 53 I CB 1.418 39.287 38.000 -0.218 0.000 1.289 53 I HN 0.515 nan 8.210 nan 0.000 0.453 54 E N 5.856 125.762 120.200 -0.490 0.000 2.366 54 E HA -0.028 4.322 4.350 -0.001 0.000 0.266 54 E C 0.027 176.512 176.600 -0.192 0.000 1.015 54 E CA 0.372 56.604 56.400 -0.280 0.000 0.906 54 E CB 0.570 30.289 29.700 0.031 0.000 0.979 54 E HN 0.612 nan 8.360 nan 0.000 0.443 55 D N 3.090 123.392 120.400 -0.164 0.000 2.539 55 D HA 0.151 4.790 4.640 -0.001 0.000 0.232 55 D C 1.025 177.291 176.300 -0.056 0.000 1.256 55 D CA 0.361 54.297 54.000 -0.108 0.000 0.810 55 D CB -0.042 40.679 40.800 -0.131 0.000 1.090 55 D HN 0.639 nan 8.370 nan 0.000 0.519 56 G N 0.963 109.747 108.800 -0.027 0.000 2.234 56 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.260 56 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.260 56 G C 0.885 175.785 174.900 0.000 0.000 0.987 56 G CA 0.617 45.714 45.100 -0.004 0.000 0.625 56 G HN 0.499 nan 8.290 nan 0.000 0.532 57 R N -0.407 120.086 120.500 -0.011 0.000 2.120 57 R HA 0.717 5.056 4.340 -0.001 0.000 0.117 57 R C 2.380 178.690 176.300 0.017 0.000 1.688 57 R CA 0.154 56.252 56.100 -0.003 0.000 1.540 57 R CB -0.406 29.883 30.300 -0.019 0.000 1.245 57 R HN 0.417 nan 8.270 nan 0.000 0.482 58 A N 0.473 123.298 122.820 0.008 0.000 2.218 58 A HA 0.349 4.669 4.320 -0.001 0.000 0.209 58 A C 0.749 178.364 177.584 0.051 0.000 1.168 58 A CA 0.816 52.875 52.037 0.037 0.000 0.804 58 A CB -0.293 18.723 19.000 0.027 0.000 0.834 58 A HN 0.773 nan 8.150 nan 0.000 0.482 59 G N -1.414 107.350 108.800 -0.060 0.000 2.655 59 G HA2 0.006 3.965 3.960 -0.001 0.000 0.680 59 G HA3 0.006 3.965 3.960 -0.001 0.000 0.680 59 G C -0.756 173.912 174.900 -0.387 0.000 1.302 59 G CA -0.307 44.594 45.100 -0.332 0.000 0.872 59 G HN 0.656 nan 8.290 nan 0.000 0.540 60 I N -0.897 119.290 120.570 -0.638 0.000 2.802 60 I HA 0.560 4.729 4.170 -0.001 0.000 0.298 60 I C -1.066 174.824 176.117 -0.379 0.000 1.176 60 I CA -0.712 60.382 61.300 -0.343 0.000 1.025 60 I CB 2.244 40.152 38.000 -0.154 0.000 1.243 60 I HN 0.364 nan 8.210 nan 0.000 0.424 61 F N 4.017 123.964 119.950 -0.004 0.000 2.426 61 F HA 0.406 4.933 4.527 -0.001 0.000 0.348 61 F C 0.268 176.034 175.800 -0.056 0.000 1.124 61 F CA -0.794 57.226 58.000 0.033 0.000 1.008 61 F CB 1.549 40.583 39.000 0.056 0.000 1.139 61 F HN 0.211 nan 8.300 nan 0.000 0.452 62 K N 4.358 124.831 120.400 0.122 0.000 2.264 62 K HA 0.595 4.915 4.320 -0.001 0.000 0.277 62 K C -1.526 175.036 176.600 -0.063 0.000 1.067 62 K CA -0.304 55.822 56.287 -0.268 0.000 0.900 62 K CB 0.788 33.107 32.500 -0.301 0.000 1.124 62 K HN 0.473 nan 8.250 nan 0.000 0.469 63 V N 4.272 124.110 119.914 -0.127 0.000 2.384 63 V HA 0.183 4.302 4.120 -0.001 0.000 0.287 63 V C -0.132 175.934 176.094 -0.045 0.000 1.020 63 V CA -0.910 61.380 62.300 -0.017 0.000 0.850 63 V CB 1.316 33.110 31.823 -0.049 0.000 0.987 63 V HN 0.799 nan 8.190 nan 0.000 0.436 64 E N 5.438 125.644 120.200 0.010 0.000 2.129 64 E HA 0.347 4.696 4.350 -0.001 0.000 0.283 64 E C -0.880 175.729 176.600 0.014 0.000 1.080 64 E CA -0.428 55.974 56.400 0.003 0.000 0.867 64 E CB 0.586 30.297 29.700 0.019 0.000 1.056 64 E HN 0.621 nan 8.360 nan 0.000 0.404 65 L N 5.835 127.061 121.223 0.006 0.000 2.395 65 L HA 0.294 4.633 4.340 -0.001 0.000 0.269 65 L C 0.873 177.754 176.870 0.018 0.000 1.133 65 L CA -0.419 54.430 54.840 0.014 0.000 0.812 65 L CB 0.918 42.984 42.059 0.012 0.000 1.125 65 L HN 0.725 nan 8.230 nan 0.000 0.452 66 I N -1.458 119.126 120.570 0.023 0.000 3.597 66 I HA 0.340 4.510 4.170 -0.001 0.000 0.323 66 I C 0.769 176.896 176.117 0.017 0.000 1.535 66 I CA -0.449 60.862 61.300 0.018 0.000 1.028 66 I CB 0.600 38.608 38.000 0.015 0.000 1.354 66 I HN 0.772 nan 8.210 nan 0.000 0.544 67 G N 2.636 111.449 108.800 0.021 0.000 2.395 67 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.300 67 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.300 67 G C 0.649 175.562 174.900 0.022 0.000 0.998 67 G CA 0.607 45.719 45.100 0.020 0.000 1.046 67 G HN 0.519 nan 8.290 nan 0.000 0.513 68 K N -1.043 119.381 120.400 0.040 0.000 2.380 68 K HA 0.286 4.605 4.320 -0.001 0.000 0.198 68 K C 1.178 177.868 176.600 0.149 0.000 1.070 68 K CA 0.047 56.358 56.287 0.040 0.000 1.040 68 K CB 0.757 33.246 32.500 -0.018 0.000 0.903 68 K HN 0.551 nan 8.250 nan 0.000 0.549 69 I N 1.695 122.354 120.570 0.148 0.000 2.385 69 I HA 0.135 4.305 4.170 -0.001 0.000 0.294 69 I C 1.006 177.145 176.117 0.036 0.000 0.988 69 I CA -0.279 61.108 61.300 0.144 0.000 1.265 69 I CB 1.168 39.205 38.000 0.060 0.000 1.388 69 I HN -0.036 nan 8.210 nan 0.000 0.480 70 N N 4.476 123.165 118.700 -0.018 0.000 2.294 70 N HA 0.133 4.873 4.740 -0.001 0.000 0.186 70 N C -0.134 175.259 175.510 -0.194 0.000 1.107 70 N CA 0.367 53.387 53.050 -0.050 0.000 0.884 70 N CB 1.008 39.536 38.487 0.069 0.000 1.030 70 N HN 0.553 nan 8.380 nan 0.000 0.482 71 K N 0.359 120.534 120.400 -0.375 0.000 2.801 71 K HA 0.135 4.454 4.320 -0.001 0.000 0.287 71 K C -2.060 174.311 176.600 -0.381 0.000 1.084 71 K CA -0.560 55.500 56.287 -0.380 0.000 0.901 71 K CB 0.446 32.685 32.500 -0.435 0.000 1.405 71 K HN 0.135 nan 8.250 nan 0.000 0.378 72 C N 0.387 119.563 119.300 -0.207 0.000 3.239 72 C HA 1.016 5.475 4.460 -0.001 0.000 0.329 72 C C -0.097 174.601 174.990 -0.487 0.000 1.252 72 C CA 0.166 58.985 59.018 -0.331 0.000 1.323 72 C CB 0.830 28.380 27.740 -0.316 0.000 1.663 72 C HN 1.108 nan 8.230 nan 0.000 0.487 73 G N 0.030 108.230 108.800 -1.000 0.000 2.495 73 G HA2 0.864 4.823 3.960 -0.001 0.000 0.294 73 G HA3 0.864 4.823 3.960 -0.001 0.000 0.294 73 G C -1.061 173.390 174.900 -0.748 0.000 1.397 73 G CA -0.034 44.625 45.100 -0.736 0.000 0.790 73 G HN 1.973 nan 8.290 nan 0.000 0.486 74 A N -0.494 122.082 122.820 -0.406 0.000 2.316 74 A HA 0.767 5.086 4.320 -0.001 0.000 0.284 74 A C -0.132 177.298 177.584 -0.256 0.000 1.115 74 A CA -0.417 51.438 52.037 -0.304 0.000 0.812 74 A CB 0.366 19.250 19.000 -0.193 0.000 1.064 74 A HN 0.637 nan 8.150 nan 0.000 0.489 75 I N 1.694 122.112 120.570 -0.254 0.000 2.321 75 I HA 0.300 4.469 4.170 -0.001 0.000 0.291 75 I C 0.017 176.021 176.117 -0.188 0.000 0.998 75 I CA -0.009 61.144 61.300 -0.245 0.000 1.227 75 I CB 1.316 39.092 38.000 -0.374 0.000 1.368 75 I HN 0.590 nan 8.210 nan 0.000 0.466 76 K N 6.698 127.026 120.400 -0.120 0.000 2.443 76 K HA 0.537 4.857 4.320 -0.001 0.000 0.252 76 K C -2.454 173.992 176.600 -0.255 0.000 0.933 76 K CA -1.545 54.625 56.287 -0.195 0.000 0.792 76 K CB 2.103 34.539 32.500 -0.105 0.000 1.185 76 K HN 0.251 nan 8.250 nan 0.000 0.425 77 P HA 0.186 nan 4.420 nan 0.000 0.275 77 P C -0.872 175.984 177.300 -0.741 0.000 1.266 77 P CA -0.621 62.128 63.100 -0.585 0.000 0.793 77 P CB 0.520 31.886 31.700 -0.557 0.000 1.074 78 R N 0.574 120.810 120.500 -0.441 0.000 2.893 78 R HA 0.221 4.560 4.340 -0.001 0.000 0.243 78 R C -0.378 175.757 176.300 -0.274 0.000 1.481 78 R CA -0.265 55.647 56.100 -0.312 0.000 1.250 78 R CB -0.985 29.205 30.300 -0.183 0.000 1.213 78 R HN 0.342 nan 8.270 nan 0.000 0.609 79 F N 3.870 123.747 119.950 -0.121 0.000 2.629 79 F HA 0.017 4.544 4.527 -0.001 0.000 0.377 79 F C -1.257 174.440 175.800 -0.172 0.000 1.101 79 F CA -1.520 56.401 58.000 -0.132 0.000 1.301 79 F CB -0.069 38.801 39.000 -0.216 0.000 1.062 79 F HN 0.289 nan 8.300 nan 0.000 0.583 80 P HA 0.323 nan 4.420 nan 0.000 0.284 80 P C -1.071 176.242 177.300 0.022 0.000 1.253 80 P CA -0.193 62.931 63.100 0.039 0.000 0.800 80 P CB 1.935 33.668 31.700 0.056 0.000 0.961 81 V N 3.174 123.060 119.914 -0.048 0.000 2.760 81 V HA 0.305 4.425 4.120 -0.001 0.000 0.309 81 V C 0.421 176.411 176.094 -0.174 0.000 1.077 81 V CA -0.807 61.429 62.300 -0.106 0.000 0.910 81 V CB 2.224 33.878 31.823 -0.282 0.000 1.008 81 V HN 0.463 nan 8.190 nan 0.000 0.424 82 K N 2.126 122.430 120.400 -0.160 0.000 2.102 82 K HA 0.304 4.623 4.320 -0.001 0.000 0.244 82 K C 1.176 177.623 176.600 -0.256 0.000 1.021 82 K CA -0.682 55.514 56.287 -0.151 0.000 0.913 82 K CB 0.947 33.404 32.500 -0.071 0.000 1.062 82 K HN 0.765 nan 8.250 nan 0.000 0.485 83 K N 0.040 120.304 120.400 -0.225 0.000 2.286 83 K HA -0.128 4.191 4.320 -0.001 0.000 0.203 83 K C 0.274 176.733 176.600 -0.236 0.000 1.045 83 K CA 1.624 57.752 56.287 -0.265 0.000 0.935 83 K CB -0.050 32.127 32.500 -0.538 0.000 0.737 83 K HN 0.331 nan 8.250 nan 0.000 0.460 84 F N 0.102 120.082 119.950 0.050 0.000 2.791 84 F HA 0.360 4.886 4.527 -0.001 0.000 0.316 84 F C 1.192 177.007 175.800 0.025 0.000 1.134 84 F CA -0.932 57.119 58.000 0.085 0.000 1.222 84 F CB 1.294 40.329 39.000 0.059 0.000 1.034 84 F HN 0.084 nan 8.300 nan 0.000 0.516 85 G N -1.678 107.138 108.800 0.026 0.000 3.605 85 G HA2 0.039 3.998 3.960 -0.001 0.000 0.277 85 G HA3 0.039 3.998 3.960 -0.001 0.000 0.277 85 G C 0.731 175.652 174.900 0.035 0.000 1.093 85 G CA 0.105 45.206 45.100 0.001 0.000 0.821 85 G HN 0.232 nan 8.290 nan 0.000 0.532 86 Y N 0.352 120.817 120.300 0.275 0.000 2.243 86 Y HA 0.021 4.570 4.550 -0.001 0.000 0.293 86 Y C 2.509 178.540 175.900 0.219 0.000 1.124 86 Y CA 1.153 59.444 58.100 0.319 0.000 1.159 86 Y CB -0.085 38.575 38.460 0.335 0.000 1.008 86 Y HN 0.357 nan 8.280 nan 0.000 0.527 87 E N 1.101 121.479 120.200 0.296 0.000 2.108 87 E HA -0.343 4.006 4.350 -0.001 0.000 0.203 87 E C 2.318 178.937 176.600 0.032 0.000 1.022 87 E CA 1.952 58.442 56.400 0.150 0.000 0.823 87 E CB -0.144 29.614 29.700 0.095 0.000 0.744 87 E HN 0.329 nan 8.360 nan 0.000 0.456 88 K N -0.409 119.941 120.400 -0.082 0.000 2.113 88 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 88 K C 1.865 178.250 176.600 -0.359 0.000 1.047 88 K CA 1.677 57.789 56.287 -0.293 0.000 0.928 88 K CB -0.214 31.984 32.500 -0.503 0.000 0.716 88 K HN 0.158 nan 8.250 nan 0.000 0.446 89 F N 1.464 121.428 119.950 0.023 0.000 2.335 89 F HA 0.031 4.558 4.527 -0.001 0.000 0.296 89 F C 2.157 178.003 175.800 0.076 0.000 1.091 89 F CA 0.812 58.857 58.000 0.075 0.000 1.399 89 F CB -0.165 38.946 39.000 0.185 0.000 1.067 89 F HN 0.103 nan 8.300 nan 0.000 0.520 90 E N 0.439 120.753 120.200 0.190 0.000 2.110 90 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 90 E C 1.962 178.573 176.600 0.017 0.000 0.988 90 E CA 1.204 57.654 56.400 0.085 0.000 0.804 90 E CB -0.211 29.534 29.700 0.075 0.000 0.745 90 E HN 0.415 nan 8.360 nan 0.000 0.458 91 K N 0.458 120.840 120.400 -0.029 0.000 2.148 91 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 91 K C 2.210 178.722 176.600 -0.146 0.000 1.050 91 K CA 0.739 56.975 56.287 -0.085 0.000 0.942 91 K CB -0.031 32.410 32.500 -0.098 0.000 0.724 91 K HN -0.070 nan 8.250 nan 0.000 0.446 92 R N -0.362 120.019 120.500 -0.198 0.000 2.119 92 R HA -0.071 4.268 4.340 -0.001 0.000 0.222 92 R C 0.956 176.930 176.300 -0.544 0.000 1.088 92 R CA 1.273 57.132 56.100 -0.400 0.000 0.984 92 R CB 0.190 30.164 30.300 -0.544 0.000 0.884 92 R HN 0.173 nan 8.270 nan 0.000 0.447 93 Y N -1.125 119.143 120.300 -0.054 0.000 2.426 93 Y HA 0.313 4.862 4.550 -0.001 0.000 0.249 93 Y C -0.111 175.625 175.900 -0.273 0.000 1.103 93 Y CA -0.286 57.700 58.100 -0.191 0.000 1.256 93 Y CB 0.899 39.303 38.460 -0.093 0.000 1.208 93 Y HN -0.133 nan 8.280 nan 0.000 0.519 94 L N 2.131 123.310 121.223 -0.073 0.000 2.426 94 L HA 0.318 4.657 4.340 -0.001 0.000 0.255 94 L C -1.883 174.816 176.870 -0.285 0.000 1.080 94 L CA -1.433 53.291 54.840 -0.193 0.000 0.960 94 L CB 1.063 43.097 42.059 -0.042 0.000 1.326 94 L HN -0.100 nan 8.230 nan 0.000 0.441 95 P HA -0.185 nan 4.420 nan 0.000 0.219 95 P C 0.451 177.613 177.300 -0.229 0.000 1.144 95 P CA 0.879 63.809 63.100 -0.282 0.000 0.806 95 P CB 0.271 31.806 31.700 -0.275 0.000 0.771 96 A N 0.213 122.856 122.820 -0.295 0.000 2.253 96 A HA 0.332 4.651 4.320 -0.001 0.000 0.316 96 A C 0.255 177.855 177.584 0.026 0.000 1.327 96 A CA -0.641 51.346 52.037 -0.083 0.000 0.917 96 A CB 0.346 19.323 19.000 -0.038 0.000 1.162 96 A HN -0.121 nan 8.150 nan 0.000 0.535 97 R N 2.145 122.661 120.500 0.026 0.000 2.570 97 R HA 0.162 4.501 4.340 -0.001 0.000 0.277 97 R C -0.501 175.796 176.300 -0.006 0.000 1.039 97 R CA 0.627 56.733 56.100 0.010 0.000 1.065 97 R CB -0.060 30.237 30.300 -0.005 0.000 0.964 97 R HN 0.875 nan 8.270 nan 0.000 0.428 98 D N -0.541 119.811 120.400 -0.080 0.000 2.704 98 D HA -0.177 4.462 4.640 -0.001 0.000 0.186 98 D C -0.936 175.065 176.300 -0.498 0.000 0.957 98 D CA 1.336 55.161 54.000 -0.291 0.000 1.011 98 D CB -1.127 39.413 40.800 -0.434 0.000 1.064 98 D HN 0.375 nan 8.370 nan 0.000 0.453 99 F N 0.158 120.145 119.950 0.063 0.000 2.551 99 F HA 0.670 5.196 4.527 -0.001 0.000 0.316 99 F C 1.049 176.953 175.800 0.173 0.000 1.089 99 F CA 0.308 58.383 58.000 0.125 0.000 0.915 99 F CB 2.317 41.387 39.000 0.117 0.000 1.186 99 F HN 0.120 nan 8.300 nan 0.000 0.456 100 G N 2.087 111.191 108.800 0.507 0.000 2.663 100 G HA2 0.134 4.094 3.960 -0.001 0.000 0.686 100 G HA3 0.134 4.094 3.960 -0.001 0.000 0.686 100 G C -1.495 173.599 174.900 0.323 0.000 1.288 100 G CA -0.584 44.769 45.100 0.421 0.000 0.836 100 G HN 1.185 nan 8.290 nan 0.000 0.584 101 I N -2.756 117.953 120.570 0.232 0.000 2.994 101 I HA 0.855 5.024 4.170 -0.001 0.000 0.306 101 I C -0.461 175.731 176.117 0.125 0.000 1.195 101 I CA -1.570 59.886 61.300 0.260 0.000 1.001 101 I CB 2.222 40.374 38.000 0.254 0.000 1.244 101 I HN 0.603 nan 8.210 nan 0.000 0.437 102 L N 3.995 125.259 121.223 0.068 0.000 2.317 102 L HA 0.569 4.908 4.340 -0.001 0.000 0.281 102 L C -0.630 176.289 176.870 0.082 0.000 1.024 102 L CA -0.722 54.120 54.840 0.004 0.000 0.810 102 L CB 2.055 44.031 42.059 -0.138 0.000 1.240 102 L HN 0.489 nan 8.230 nan 0.000 0.427 103 I N 3.653 124.236 120.570 0.022 0.000 2.330 103 I HA 0.343 4.512 4.170 -0.001 0.000 0.289 103 I C -0.315 175.805 176.117 0.004 0.000 1.001 103 I CA -0.425 60.878 61.300 0.006 0.000 1.193 103 I CB 1.868 39.839 38.000 -0.049 0.000 1.345 103 I HN 0.255 nan 8.210 nan 0.000 0.461 104 V N 5.527 125.463 119.914 0.038 0.000 2.815 104 V HA 0.496 4.616 4.120 -0.001 0.000 0.314 104 V C -0.254 175.858 176.094 0.030 0.000 1.064 104 V CA -0.262 62.070 62.300 0.054 0.000 0.952 104 V CB 2.342 34.262 31.823 0.161 0.000 1.020 104 V HN 0.722 nan 8.190 nan 0.000 0.439 105 S N 3.717 119.427 115.700 0.017 0.000 2.422 105 S HA 0.652 5.121 4.470 -0.001 0.000 0.308 105 S C -0.134 174.479 174.600 0.022 0.000 1.097 105 S CA 0.068 58.272 58.200 0.007 0.000 1.099 105 S CB 0.338 63.530 63.200 -0.013 0.000 0.976 105 S HN 1.236 nan 8.310 nan 0.000 0.471 106 T N 1.101 115.669 114.554 0.024 0.000 2.938 106 T HA 0.368 4.717 4.350 -0.001 0.000 0.285 106 T C 1.216 175.925 174.700 0.014 0.000 1.028 106 T CA -0.336 61.780 62.100 0.028 0.000 1.005 106 T CB 0.945 69.835 68.868 0.037 0.000 1.157 106 T HN 0.385 nan 8.240 nan 0.000 0.550 107 T N -0.196 114.365 114.554 0.012 0.000 2.977 107 T HA -0.059 4.291 4.350 -0.001 0.000 0.271 107 T C 1.134 175.838 174.700 0.006 0.000 1.105 107 T CA 1.098 63.202 62.100 0.006 0.000 1.116 107 T CB -0.472 68.399 68.868 0.005 0.000 0.878 107 T HN 0.526 nan 8.240 nan 0.000 0.509 108 Q N 0.446 120.251 119.800 0.008 0.000 2.220 108 Q HA 0.419 4.758 4.340 -0.001 0.000 0.205 108 Q C 0.954 176.958 176.000 0.007 0.000 0.865 108 Q CA 0.368 56.175 55.803 0.007 0.000 0.960 108 Q CB 0.562 29.304 28.738 0.007 0.000 1.097 108 Q HN 0.637 nan 8.270 nan 0.000 0.493 109 G N -0.548 108.256 108.800 0.007 0.000 2.462 109 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.685 109 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.685 109 G C -0.612 174.292 174.900 0.006 0.000 1.295 109 G CA -0.604 44.500 45.100 0.006 0.000 0.941 109 G HN -0.005 nan 8.290 nan 0.000 0.554 113 H N 0.958 119.940 119.070 -0.146 0.000 2.456 113 H HA 0.057 4.613 4.556 -0.001 0.000 0.296 113 H C 1.047 176.137 175.328 -0.396 0.000 1.079 113 H CA 1.760 57.565 56.048 -0.404 0.000 1.322 113 H CB -0.356 29.138 29.762 -0.448 0.000 1.388 113 H HN 0.660 nan 8.280 nan 0.000 0.538 114 E N 1.122 120.829 120.200 -0.823 0.000 2.153 114 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 114 E C 2.087 178.517 176.600 -0.283 0.000 0.988 114 E CA 0.804 56.848 56.400 -0.593 0.000 0.811 114 E CB -0.048 29.391 29.700 -0.437 0.000 0.746 114 E HN 0.754 nan 8.360 nan 0.000 0.466 115 E N 0.144 120.228 120.200 -0.193 0.000 2.230 115 E HA -0.023 4.327 4.350 -0.001 0.000 0.192 115 E C 1.893 178.438 176.600 -0.092 0.000 0.987 115 E CA 0.584 56.921 56.400 -0.105 0.000 0.841 115 E CB 0.133 29.798 29.700 -0.058 0.000 0.783 115 E HN 0.144 nan 8.360 nan 0.000 0.481 116 A N 1.635 124.379 122.820 -0.127 0.000 1.898 116 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 116 A C 2.016 179.571 177.584 -0.049 0.000 1.181 116 A CA 1.314 53.310 52.037 -0.067 0.000 0.620 116 A CB -0.230 18.737 19.000 -0.055 0.000 0.819 116 A HN 0.090 nan 8.150 nan 0.000 0.442 117 K N -0.402 119.914 120.400 -0.140 0.000 2.001 117 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 117 K C 2.111 178.716 176.600 0.008 0.000 1.048 117 K CA 1.573 57.850 56.287 -0.017 0.000 0.932 117 K CB -0.196 32.278 32.500 -0.044 0.000 0.715 117 K HN 0.322 nan 8.250 nan 0.000 0.437 118 K N 1.726 122.106 120.400 -0.034 0.000 2.286 118 K HA -0.156 4.163 4.320 -0.001 0.000 0.203 118 K C 1.311 177.912 176.600 0.001 0.000 1.045 118 K CA 1.460 57.739 56.287 -0.012 0.000 0.935 118 K CB 0.043 32.522 32.500 -0.035 0.000 0.737 118 K HN 0.083 nan 8.250 nan 0.000 0.460 119 R N -1.640 118.858 120.500 -0.005 0.000 2.437 119 R HA 0.229 4.568 4.340 -0.001 0.000 0.257 119 R C 0.461 176.759 176.300 -0.003 0.000 0.927 119 R CA 0.401 56.500 56.100 -0.000 0.000 1.078 119 R CB 0.714 31.011 30.300 -0.004 0.000 1.161 119 R HN 0.272 nan 8.270 nan 0.000 0.529 120 G N 1.983 110.779 108.800 -0.008 0.000 2.273 120 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.280 120 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.280 120 G C -0.144 174.721 174.900 -0.057 0.000 1.047 120 G CA 0.178 45.240 45.100 -0.063 0.000 0.869 120 G HN 0.169 nan 8.290 nan 0.000 0.502 121 L N -0.220 121.006 121.223 0.006 0.000 2.334 121 L HA 0.767 5.107 4.340 -0.001 0.000 0.276 121 L C 1.104 178.035 176.870 0.102 0.000 1.014 121 L CA -0.470 54.388 54.840 0.030 0.000 0.815 121 L CB 1.869 43.952 42.059 0.040 0.000 1.268 121 L HN 0.236 nan 8.230 nan 0.000 0.428 122 G N 0.253 109.081 108.800 0.046 0.000 2.552 122 G HA2 0.814 4.774 3.960 -0.001 0.000 0.318 122 G HA3 0.814 4.774 3.960 -0.001 0.000 0.318 122 G C -0.477 174.464 174.900 0.067 0.000 1.240 122 G CA -0.043 45.078 45.100 0.034 0.000 1.002 122 G HN 0.873 nan 8.290 nan 0.000 0.493 123 G N -1.284 107.540 108.800 0.039 0.000 2.364 123 G HA2 0.466 4.426 3.960 -0.001 0.000 0.286 123 G HA3 0.466 4.426 3.960 -0.001 0.000 0.286 123 G C -1.571 173.336 174.900 0.013 0.000 1.241 123 G CA -0.877 44.249 45.100 0.043 0.000 0.887 123 G HN 0.551 nan 8.290 nan 0.000 0.484 124 R N 0.337 120.841 120.500 0.007 0.000 2.338 124 R HA 0.482 4.821 4.340 -0.001 0.000 0.317 124 R C -0.277 175.999 176.300 -0.040 0.000 0.968 124 R CA -0.684 55.399 56.100 -0.028 0.000 0.849 124 R CB 1.361 31.639 30.300 -0.037 0.000 1.128 124 R HN 0.439 nan 8.270 nan 0.000 0.448 125 L N 4.653 125.824 121.223 -0.088 0.000 2.367 125 L HA 0.176 4.515 4.340 -0.001 0.000 0.275 125 L C 1.319 178.116 176.870 -0.123 0.000 1.129 125 L CA 0.100 54.876 54.840 -0.107 0.000 0.839 125 L CB 0.548 42.493 42.059 -0.189 0.000 1.133 125 L HN 0.526 nan 8.230 nan 0.000 0.453 126 L N 2.925 124.081 121.223 -0.113 0.000 2.730 126 L HA 0.476 4.815 4.340 -0.001 0.000 0.236 126 L C 0.501 177.263 176.870 -0.181 0.000 1.061 126 L CA 0.123 54.881 54.840 -0.136 0.000 0.898 126 L CB 0.508 42.504 42.059 -0.105 0.000 1.270 126 L HN 0.737 nan 8.230 nan 0.000 0.500 127 A N -0.668 122.044 122.820 -0.181 0.000 2.564 127 A HA 0.639 4.958 4.320 -0.001 0.000 0.291 127 A C -2.127 175.355 177.584 -0.171 0.000 1.102 127 A CA -0.400 51.478 52.037 -0.266 0.000 0.660 127 A CB 1.056 19.884 19.000 -0.286 0.000 1.283 127 A HN 0.129 nan 8.150 nan 0.000 0.430 128 Y N -2.084 118.121 120.300 -0.159 0.000 2.581 128 Y HA 0.852 5.401 4.550 -0.001 0.000 0.345 128 Y C -1.066 174.753 175.900 -0.135 0.000 1.036 128 Y CA -1.823 56.220 58.100 -0.095 0.000 1.042 128 Y CB 1.418 39.876 38.460 -0.004 0.000 1.289 128 Y HN 0.705 nan 8.280 nan 0.000 0.471 129 V N 3.405 123.386 119.914 0.112 0.000 2.752 129 V HA 0.501 4.620 4.120 -0.001 0.000 0.302 129 V C -1.382 174.583 176.094 -0.215 0.000 1.133 129 V CA -0.889 61.282 62.300 -0.216 0.000 0.919 129 V CB 1.106 32.586 31.823 -0.571 0.000 1.026 129 V HN 1.012 nan 8.190 nan 0.000 0.429 130 Y N 0.000 120.214 120.300 -0.144 0.000 2.660 130 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 130 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 130 Y CB 0.000 38.546 38.460 0.143 0.000 1.050 130 Y HN 0.000 nan 8.280 nan 0.000 0.758