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 3cpo_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPTAQEVQGL MARYIELVDV GDIEAIVQMY ADDATVENPF GQPPIHGREQ DATA SEQUENCE IAAFYRQGLX XXKVRACLTG PVRASHNGCG AMPFRVEMVW NGQPCALDVI DATA SEQUENCE DVMRFDEHGR IQTMQAYWSE VNLSV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.851 176.870 -0.032 0.000 1.165 3 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 3 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 4 P HA 0.259 nan 4.420 nan 0.000 0.271 4 P C -0.238 177.015 177.300 -0.078 0.000 1.216 4 P CA -0.122 62.905 63.100 -0.122 0.000 0.771 4 P CB 0.677 32.197 31.700 -0.301 0.000 0.864 5 T N -0.745 113.776 114.554 -0.056 0.000 2.701 5 T HA 0.238 4.603 4.350 0.025 0.000 0.303 5 T C 1.559 176.229 174.700 -0.050 0.000 1.030 5 T CA 0.045 62.139 62.100 -0.011 0.000 1.010 5 T CB 0.195 69.066 68.868 0.005 0.000 1.007 5 T HN 0.399 nan 8.240 nan 0.000 0.532 6 A N 0.342 123.146 122.820 -0.027 0.000 1.883 6 A HA -0.147 4.188 4.320 0.025 0.000 0.217 6 A C 2.539 180.066 177.584 -0.094 0.000 1.186 6 A CA 1.903 53.866 52.037 -0.123 0.000 0.624 6 A CB -1.160 17.688 19.000 -0.253 0.000 0.822 6 A HN 0.931 nan 8.150 nan 0.000 0.444 7 Q N -0.756 119.012 119.800 -0.053 0.000 2.084 7 Q HA -0.214 4.141 4.340 0.025 0.000 0.202 7 Q C 2.020 177.969 176.000 -0.085 0.000 0.978 7 Q CA 1.706 57.476 55.803 -0.054 0.000 0.844 7 Q CB -0.200 28.521 28.738 -0.029 0.000 0.898 7 Q HN 0.791 nan 8.270 nan 0.000 0.426 8 E N -0.127 120.012 120.200 -0.102 0.000 2.110 8 E HA -0.148 4.217 4.350 0.025 0.000 0.193 8 E C 2.074 178.526 176.600 -0.246 0.000 0.988 8 E CA 1.059 57.368 56.400 -0.151 0.000 0.804 8 E CB 0.060 29.671 29.700 -0.148 0.000 0.745 8 E HN 0.106 nan 8.360 nan 0.000 0.458 9 V N 1.542 121.294 119.914 -0.270 0.000 2.287 9 V HA -0.317 3.818 4.120 0.025 0.000 0.248 9 V C 2.298 178.275 176.094 -0.195 0.000 1.053 9 V CA 1.874 63.966 62.300 -0.346 0.000 1.027 9 V CB -0.537 31.159 31.823 -0.211 0.000 0.646 9 V HN 0.291 nan 8.190 nan 0.000 0.447 10 Q N -0.089 119.639 119.800 -0.120 0.000 2.077 10 Q HA -0.196 4.159 4.340 0.025 0.000 0.206 10 Q C 2.387 178.347 176.000 -0.066 0.000 0.989 10 Q CA 1.893 57.655 55.803 -0.068 0.000 0.853 10 Q CB -0.605 28.102 28.738 -0.052 0.000 0.907 10 Q HN 0.730 nan 8.270 nan 0.000 0.418 11 G N 0.729 109.476 108.800 -0.089 0.000 2.402 11 G HA2 -0.202 3.773 3.960 0.025 0.000 0.216 11 G HA3 -0.202 3.773 3.960 0.025 0.000 0.216 11 G C 1.420 176.275 174.900 -0.076 0.000 1.162 11 G CA 0.450 45.506 45.100 -0.073 0.000 0.777 11 G HN 0.156 nan 8.290 nan 0.000 0.539 12 L N -0.233 120.904 121.223 -0.144 0.000 2.056 12 L HA 0.011 4.366 4.340 0.025 0.000 0.207 12 L C 3.077 179.966 176.870 0.032 0.000 1.078 12 L CA 0.955 55.725 54.840 -0.117 0.000 0.749 12 L CB -0.251 41.573 42.059 -0.391 0.000 0.901 12 L HN 0.216 nan 8.230 nan 0.000 0.433 13 M N -1.041 118.582 119.600 0.038 0.000 2.200 13 M HA -0.121 4.374 4.480 0.025 0.000 0.265 13 M C 2.482 178.832 176.300 0.084 0.000 1.066 13 M CA 1.515 56.881 55.300 0.110 0.000 1.127 13 M CB -0.411 32.244 32.600 0.093 0.000 1.379 13 M HN 0.301 nan 8.290 nan 0.000 0.420 14 A N 0.538 123.377 122.820 0.032 0.000 1.933 14 A HA -0.194 4.141 4.320 0.025 0.000 0.218 14 A C 2.125 179.715 177.584 0.009 0.000 1.175 14 A CA 1.790 53.836 52.037 0.015 0.000 0.628 14 A CB -0.722 18.277 19.000 -0.002 0.000 0.814 14 A HN 0.463 nan 8.150 nan 0.000 0.444 15 R N -1.649 118.860 120.500 0.015 0.000 2.094 15 R HA -0.247 4.108 4.340 0.025 0.000 0.239 15 R C 2.085 178.387 176.300 0.004 0.000 1.137 15 R CA 2.268 58.370 56.100 0.004 0.000 0.943 15 R CB -0.677 29.628 30.300 0.009 0.000 0.850 15 R HN 0.608 nan 8.270 nan 0.000 0.433 16 Y N 0.901 121.159 120.300 -0.070 0.000 2.114 16 Y HA -0.253 4.309 4.550 0.020 0.000 0.282 16 Y C 1.948 177.770 175.900 -0.130 0.000 1.165 16 Y CA 1.801 59.842 58.100 -0.098 0.000 1.148 16 Y CB -0.105 38.298 38.460 -0.095 0.000 0.972 16 Y HN 0.081 nan 8.280 nan 0.000 0.504 17 I N 0.870 121.375 120.570 -0.108 0.000 2.252 17 I HA -0.268 3.917 4.170 0.025 0.000 0.245 17 I C 2.428 178.423 176.117 -0.204 0.000 1.102 17 I CA 1.789 62.942 61.300 -0.245 0.000 1.385 17 I CB -1.476 36.430 38.000 -0.156 0.000 1.064 17 I HN 0.450 nan 8.210 nan 0.000 0.414 18 E N 1.360 121.483 120.200 -0.129 0.000 2.065 18 E HA -0.250 4.115 4.350 0.025 0.000 0.201 18 E C 2.370 178.890 176.600 -0.134 0.000 1.016 18 E CA 1.629 57.969 56.400 -0.100 0.000 0.818 18 E CB -0.074 29.587 29.700 -0.065 0.000 0.749 18 E HN 0.457 nan 8.360 nan 0.000 0.453 19 L N 0.092 121.201 121.223 -0.190 0.000 2.109 19 L HA -0.123 4.232 4.340 0.025 0.000 0.207 19 L C 2.553 179.275 176.870 -0.247 0.000 1.086 19 L CA 0.432 55.150 54.840 -0.203 0.000 0.760 19 L CB -0.238 41.691 42.059 -0.216 0.000 0.910 19 L HN 0.105 nan 8.230 nan 0.000 0.437 20 V N 0.166 119.857 119.914 -0.371 0.000 2.343 20 V HA -0.314 3.821 4.120 0.025 0.000 0.247 20 V C 2.195 178.208 176.094 -0.134 0.000 1.051 20 V CA 2.185 64.318 62.300 -0.278 0.000 1.036 20 V CB -0.467 31.143 31.823 -0.354 0.000 0.654 20 V HN 0.471 nan 8.190 nan 0.000 0.451 21 D N 0.365 120.692 120.400 -0.121 0.000 2.123 21 D HA -0.163 4.492 4.640 0.025 0.000 0.196 21 D C 1.952 178.221 176.300 -0.051 0.000 0.992 21 D CA 1.815 55.778 54.000 -0.062 0.000 0.833 21 D CB -0.015 40.754 40.800 -0.052 0.000 0.954 21 D HN 0.402 nan 8.370 nan 0.000 0.455 22 V N -3.505 116.370 119.914 -0.065 0.000 3.052 22 V HA 0.376 4.511 4.120 0.025 0.000 0.254 22 V C 1.597 177.664 176.094 -0.044 0.000 1.100 22 V CA 0.815 63.087 62.300 -0.046 0.000 1.112 22 V CB -0.335 31.460 31.823 -0.045 0.000 0.738 22 V HN 0.323 nan 8.190 nan 0.000 0.469 23 G N 0.674 109.439 108.800 -0.059 0.000 2.165 23 G HA2 -0.220 3.755 3.960 0.025 0.000 0.226 23 G HA3 -0.220 3.755 3.960 0.025 0.000 0.226 23 G C -0.168 174.707 174.900 -0.042 0.000 1.035 23 G CA 0.235 45.310 45.100 -0.042 0.000 0.744 23 G HN 0.632 nan 8.290 nan 0.000 0.501 24 D N 0.321 120.682 120.400 -0.065 0.000 2.483 24 D HA 0.374 5.029 4.640 0.025 0.000 0.220 24 D C 1.832 178.093 176.300 -0.065 0.000 1.173 24 D CA -0.510 53.457 54.000 -0.055 0.000 0.964 24 D CB -0.071 40.695 40.800 -0.055 0.000 1.046 24 D HN 0.309 nan 8.370 nan 0.000 0.517 25 I N 2.172 122.722 120.570 -0.035 0.000 2.163 25 I HA -0.275 3.910 4.170 0.025 0.000 0.243 25 I C 2.102 178.206 176.117 -0.021 0.000 1.085 25 I CA 1.134 62.421 61.300 -0.023 0.000 1.347 25 I CB 0.098 38.116 38.000 0.031 0.000 1.044 25 I HN 0.384 nan 8.210 nan 0.000 0.408 26 E N 0.613 120.809 120.200 -0.007 0.000 2.150 26 E HA -0.182 4.184 4.350 0.025 0.000 0.193 26 E C 2.305 178.904 176.600 -0.001 0.000 0.985 26 E CA 1.152 57.555 56.400 0.005 0.000 0.814 26 E CB -0.178 29.526 29.700 0.007 0.000 0.752 26 E HN 0.537 nan 8.360 nan 0.000 0.466 27 A N 1.071 123.878 122.820 -0.021 0.000 1.929 27 A HA -0.113 4.222 4.320 0.025 0.000 0.216 27 A C 2.136 179.703 177.584 -0.028 0.000 1.176 27 A CA 0.776 52.799 52.037 -0.023 0.000 0.628 27 A CB -0.415 18.562 19.000 -0.038 0.000 0.816 27 A HN 0.106 nan 8.150 nan 0.000 0.444 28 I N -0.426 120.097 120.570 -0.077 0.000 2.179 28 I HA -0.210 3.975 4.170 0.025 0.000 0.242 28 I C 2.310 178.465 176.117 0.064 0.000 1.088 28 I CA 1.145 62.380 61.300 -0.107 0.000 1.357 28 I CB -0.308 37.466 38.000 -0.376 0.000 1.051 28 I HN 0.139 nan 8.210 nan 0.000 0.409 29 V N 0.381 120.332 119.914 0.062 0.000 2.407 29 V HA -0.299 3.836 4.120 0.025 0.000 0.248 29 V C 2.407 178.612 176.094 0.184 0.000 1.055 29 V CA 1.889 64.290 62.300 0.168 0.000 1.049 29 V CB -0.680 31.197 31.823 0.090 0.000 0.662 29 V HN 0.451 nan 8.190 nan 0.000 0.455 30 Q N -0.253 119.608 119.800 0.101 0.000 2.291 30 Q HA -0.099 4.256 4.340 0.025 0.000 0.205 30 Q C 1.965 178.015 176.000 0.084 0.000 0.970 30 Q CA 1.587 57.437 55.803 0.079 0.000 0.876 30 Q CB -0.389 28.374 28.738 0.041 0.000 0.935 30 Q HN 0.617 nan 8.270 nan 0.000 0.455 31 M N -0.838 118.810 119.600 0.080 0.000 2.394 31 M HA -0.058 4.437 4.480 0.025 0.000 0.264 31 M C -0.242 176.035 176.300 -0.039 0.000 1.073 31 M CA 0.491 55.802 55.300 0.018 0.000 1.111 31 M CB 0.075 32.661 32.600 -0.023 0.000 1.401 31 M HN 0.046 nan 8.290 nan 0.000 0.448 32 Y N 0.302 120.626 120.300 0.039 0.000 2.301 32 Y HA 0.432 4.997 4.550 0.024 0.000 0.325 32 Y C 0.726 176.631 175.900 0.008 0.000 1.203 32 Y CA -1.178 56.928 58.100 0.010 0.000 1.255 32 Y CB 0.543 39.011 38.460 0.013 0.000 1.232 32 Y HN 0.039 nan 8.280 nan 0.000 0.501 33 A N 1.937 124.853 122.820 0.161 0.000 2.466 33 A HA 0.004 4.339 4.320 0.025 0.000 0.238 33 A C 1.349 178.975 177.584 0.070 0.000 1.074 33 A CA 0.116 52.213 52.037 0.100 0.000 0.774 33 A CB -0.035 19.015 19.000 0.084 0.000 1.015 33 A HN 0.933 nan 8.150 nan 0.000 0.498 34 D N 0.742 121.161 120.400 0.032 0.000 2.221 34 D HA -0.195 4.460 4.640 0.025 0.000 0.204 34 D C 0.041 176.302 176.300 -0.065 0.000 0.982 34 D CA 1.480 55.479 54.000 -0.001 0.000 0.857 34 D CB -0.128 40.672 40.800 -0.000 0.000 0.934 34 D HN 0.637 nan 8.370 nan 0.000 0.475 35 D N 0.384 120.734 120.400 -0.082 0.000 2.559 35 D HA 0.325 4.980 4.640 0.025 0.000 0.234 35 D C 0.404 176.528 176.300 -0.293 0.000 1.226 35 D CA -0.627 53.231 54.000 -0.236 0.000 0.830 35 D CB -0.028 40.763 40.800 -0.016 0.000 1.028 35 D HN 0.248 nan 8.370 nan 0.000 0.492 36 A N 0.701 123.426 122.820 -0.158 0.000 2.429 36 A HA 0.524 4.859 4.320 0.025 0.000 0.242 36 A C 0.747 178.261 177.584 -0.116 0.000 1.088 36 A CA 0.056 52.067 52.037 -0.043 0.000 0.784 36 A CB 0.097 19.185 19.000 0.146 0.000 1.038 36 A HN 0.381 nan 8.150 nan 0.000 0.501 37 T N -1.965 112.585 114.554 -0.006 0.000 2.912 37 T HA 0.644 5.009 4.350 0.025 0.000 0.288 37 T C -0.705 173.976 174.700 -0.033 0.000 1.030 37 T CA -0.724 61.367 62.100 -0.016 0.000 1.020 37 T CB 1.386 70.286 68.868 0.053 0.000 1.056 37 T HN 0.674 nan 8.240 nan 0.000 0.480 38 V N 1.910 121.755 119.914 -0.114 0.000 2.531 38 V HA 0.470 4.605 4.120 0.025 0.000 0.301 38 V C -0.523 175.462 176.094 -0.181 0.000 1.034 38 V CA -0.787 61.418 62.300 -0.158 0.000 0.865 38 V CB 1.657 33.270 31.823 -0.351 0.000 0.995 38 V HN 1.008 nan 8.190 nan 0.000 0.424 39 E N 4.022 124.160 120.200 -0.104 0.000 2.141 39 E HA 0.451 4.816 4.350 0.025 0.000 0.259 39 E C -0.834 175.712 176.600 -0.089 0.000 0.883 39 E CA -0.439 55.898 56.400 -0.106 0.000 0.744 39 E CB 1.327 31.023 29.700 -0.005 0.000 1.150 39 E HN 0.517 nan 8.360 nan 0.000 0.420 40 N N 4.135 122.749 118.700 -0.143 0.000 2.629 40 N HA 0.206 4.961 4.740 0.025 0.000 0.277 40 N C -2.890 172.654 175.510 0.057 0.000 1.188 40 N CA -1.692 51.372 53.050 0.023 0.000 0.835 40 N CB 1.466 39.983 38.487 0.050 0.000 1.420 40 N HN 0.200 nan 8.380 nan 0.000 0.542 41 P HA 0.236 nan 4.420 nan 0.000 0.277 41 P C -0.192 176.899 177.300 -0.348 0.000 1.240 41 P CA -0.434 62.356 63.100 -0.516 0.000 0.798 41 P CB 0.739 31.629 31.700 -1.351 0.000 0.979 42 F N 1.490 121.154 119.950 -0.477 0.000 2.608 42 F HA 0.294 4.844 4.527 0.038 0.000 0.380 42 F C 1.475 177.040 175.800 -0.392 0.000 1.083 42 F CA 2.195 59.900 58.000 -0.492 0.000 1.266 42 F CB -0.195 38.258 39.000 -0.911 0.000 1.076 42 F HN 0.734 nan 8.300 nan 0.000 0.574 43 G N 3.479 111.665 108.800 -1.024 0.000 2.278 43 G HA2 -0.162 3.813 3.960 0.025 0.000 0.210 43 G HA3 -0.162 3.813 3.960 0.025 0.000 0.210 43 G C 0.062 174.694 174.900 -0.447 0.000 1.000 43 G CA -0.218 44.465 45.100 -0.696 0.000 0.635 43 G HN 0.625 nan 8.290 nan 0.000 0.495 44 Q N 0.864 120.434 119.800 -0.383 0.000 2.193 44 Q HA 0.518 4.873 4.340 0.025 0.000 0.246 44 Q C -2.457 173.403 176.000 -0.233 0.000 0.959 44 Q CA -1.610 54.037 55.803 -0.260 0.000 0.904 44 Q CB 1.015 29.628 28.738 -0.208 0.000 1.238 44 Q HN 0.196 nan 8.270 nan 0.000 0.469 45 P HA 0.127 nan 4.420 nan 0.000 0.268 45 P C -2.355 174.869 177.300 -0.128 0.000 1.205 45 P CA -0.805 62.213 63.100 -0.137 0.000 0.771 45 P CB -0.344 31.297 31.700 -0.099 0.000 0.858 46 P HA 0.127 nan 4.420 nan 0.000 0.269 46 P C -0.326 176.930 177.300 -0.074 0.000 1.215 46 P CA 0.052 63.099 63.100 -0.088 0.000 0.780 46 P CB 0.223 31.899 31.700 -0.040 0.000 0.898 47 I N -0.941 119.567 120.570 -0.104 0.000 2.525 47 I HA 0.632 4.817 4.170 0.025 0.000 0.301 47 I C -0.382 175.722 176.117 -0.021 0.000 0.992 47 I CA -0.859 60.397 61.300 -0.075 0.000 1.162 47 I CB 1.689 39.608 38.000 -0.134 0.000 1.332 47 I HN 0.290 nan 8.210 nan 0.000 0.458 48 H N 3.426 122.448 119.070 -0.081 0.000 2.589 48 H HA 0.711 5.282 4.556 0.025 0.000 0.351 48 H C -0.123 175.177 175.328 -0.047 0.000 1.074 48 H CA 0.660 56.672 56.048 -0.060 0.000 1.203 48 H CB 1.529 31.268 29.762 -0.040 0.000 1.558 48 H HN 1.238 nan 8.280 nan 0.000 0.522 49 G N 3.258 111.729 108.800 -0.549 0.000 2.712 49 G HA2 -0.214 3.762 3.960 0.025 0.000 0.686 49 G HA3 -0.214 3.762 3.960 0.025 0.000 0.686 49 G C 0.458 175.253 174.900 -0.175 0.000 1.321 49 G CA -0.173 44.705 45.100 -0.370 0.000 0.813 49 G HN 0.761 nan 8.290 nan 0.000 0.599 50 R N 0.208 120.642 120.500 -0.109 0.000 2.105 50 R HA -0.099 4.256 4.340 0.025 0.000 0.239 50 R C 2.519 178.807 176.300 -0.019 0.000 1.135 50 R CA 1.874 57.943 56.100 -0.052 0.000 0.967 50 R CB -0.178 30.119 30.300 -0.005 0.000 0.861 50 R HN 0.788 nan 8.270 nan 0.000 0.442 51 E N 0.635 120.829 120.200 -0.009 0.000 2.038 51 E HA -0.248 4.117 4.350 0.025 0.000 0.195 51 E C 1.804 178.417 176.600 0.023 0.000 1.000 51 E CA 1.291 57.699 56.400 0.014 0.000 0.803 51 E CB 0.157 29.867 29.700 0.017 0.000 0.750 51 E HN 0.253 nan 8.360 nan 0.000 0.448 52 Q N 0.084 119.888 119.800 0.007 0.000 2.172 52 Q HA -0.064 4.291 4.340 0.025 0.000 0.200 52 Q C 2.394 178.413 176.000 0.031 0.000 0.964 52 Q CA 0.838 56.653 55.803 0.021 0.000 0.855 52 Q CB -0.080 28.665 28.738 0.012 0.000 0.918 52 Q HN 0.489 nan 8.270 nan 0.000 0.444 53 I N 0.781 121.338 120.570 -0.022 0.000 2.252 53 I HA -0.243 3.942 4.170 0.025 0.000 0.245 53 I C 2.359 178.599 176.117 0.206 0.000 1.102 53 I CA 0.993 62.292 61.300 -0.001 0.000 1.385 53 I CB -0.416 37.442 38.000 -0.237 0.000 1.064 53 I HN 0.053 nan 8.210 nan 0.000 0.414 54 A N 0.838 123.743 122.820 0.143 0.000 1.908 54 A HA -0.202 4.133 4.320 0.025 0.000 0.218 54 A C 2.546 180.229 177.584 0.165 0.000 1.181 54 A CA 1.976 54.116 52.037 0.173 0.000 0.627 54 A CB -0.847 18.210 19.000 0.095 0.000 0.818 54 A HN 0.438 nan 8.150 nan 0.000 0.445 55 A N -1.251 121.642 122.820 0.120 0.000 1.902 55 A HA -0.035 4.300 4.320 0.025 0.000 0.217 55 A C 2.044 179.683 177.584 0.092 0.000 1.181 55 A CA 1.586 53.677 52.037 0.090 0.000 0.623 55 A CB -0.712 18.331 19.000 0.071 0.000 0.818 55 A HN 0.710 nan 8.150 nan 0.000 0.443 56 F N -0.615 119.314 119.950 -0.035 0.000 2.102 56 F HA -0.204 4.335 4.527 0.021 0.000 0.298 56 F C 2.086 177.794 175.800 -0.153 0.000 1.105 56 F CA 1.858 59.784 58.000 -0.123 0.000 1.239 56 F CB -0.439 38.430 39.000 -0.218 0.000 0.991 56 F HN 0.293 nan 8.300 nan 0.000 0.474 57 Y N 0.366 120.690 120.300 0.040 0.000 2.242 57 Y HA -0.085 4.477 4.550 0.020 0.000 0.291 57 Y C 2.621 178.463 175.900 -0.096 0.000 1.137 57 Y CA 1.490 59.558 58.100 -0.052 0.000 1.181 57 Y CB -0.582 37.934 38.460 0.094 0.000 0.989 57 Y HN -0.046 nan 8.280 nan 0.000 0.527 58 R N -0.008 120.539 120.500 0.078 0.000 2.081 58 R HA -0.215 4.140 4.340 0.025 0.000 0.235 58 R C 2.123 178.401 176.300 -0.036 0.000 1.131 58 R CA 1.834 57.951 56.100 0.028 0.000 0.960 58 R CB -0.387 29.933 30.300 0.034 0.000 0.856 58 R HN 0.484 nan 8.270 nan 0.000 0.436 59 Q N -0.898 118.847 119.800 -0.093 0.000 2.119 59 Q HA -0.086 4.269 4.340 0.025 0.000 0.201 59 Q C 2.125 178.022 176.000 -0.172 0.000 0.972 59 Q CA 1.433 57.164 55.803 -0.120 0.000 0.847 59 Q CB -0.087 28.564 28.738 -0.145 0.000 0.903 59 Q HN 0.465 nan 8.270 nan 0.000 0.433 60 G N -0.116 108.506 108.800 -0.297 0.000 2.453 60 G HA2 0.107 4.082 3.960 0.025 0.000 0.215 60 G HA3 0.107 4.082 3.960 0.025 0.000 0.215 60 G C 0.655 175.470 174.900 -0.142 0.000 1.147 60 G CA 0.195 45.111 45.100 -0.306 0.000 0.802 60 G HN 0.040 nan 8.290 nan 0.000 0.535 66 V N 2.347 122.262 119.914 0.003 0.000 2.789 66 V HA 0.566 4.701 4.120 0.025 0.000 0.311 66 V C -0.541 175.555 176.094 0.004 0.000 1.073 66 V CA -0.785 61.516 62.300 0.003 0.000 0.921 66 V CB 2.119 33.942 31.823 0.000 0.000 1.009 66 V HN 0.618 nan 8.190 nan 0.000 0.426 67 R N 1.869 122.376 120.500 0.011 0.000 2.740 67 R HA 0.899 5.255 4.340 0.025 0.000 0.282 67 R C -0.944 175.378 176.300 0.036 0.000 0.969 67 R CA -0.616 55.493 56.100 0.015 0.000 0.918 67 R CB 2.312 32.622 30.300 0.017 0.000 1.175 67 R HN 0.845 nan 8.270 nan 0.000 0.464 68 A N 1.715 124.558 122.820 0.039 0.000 2.488 68 A HA 0.635 4.970 4.320 0.025 0.000 0.298 68 A C -1.315 176.314 177.584 0.075 0.000 1.044 68 A CA -0.558 51.535 52.037 0.093 0.000 0.693 68 A CB 1.280 20.324 19.000 0.074 0.000 1.272 68 A HN 0.741 nan 8.150 nan 0.000 0.402 69 C N 1.849 121.229 119.300 0.132 0.000 2.698 69 C HA 0.576 5.051 4.460 0.025 0.000 0.309 69 C C 0.106 175.195 174.990 0.165 0.000 1.186 69 C CA -0.752 58.326 59.018 0.100 0.000 1.474 69 C CB 1.035 28.820 27.740 0.074 0.000 2.020 69 C HN 0.901 nan 8.230 nan 0.000 0.474 70 L N 2.368 123.664 121.223 0.121 0.000 2.485 70 L HA 0.216 4.571 4.340 0.025 0.000 0.275 70 L C 1.382 178.327 176.870 0.124 0.000 1.207 70 L CA 0.619 55.549 54.840 0.150 0.000 0.855 70 L CB 0.877 42.989 42.059 0.088 0.000 1.114 70 L HN 0.993 nan 8.230 nan 0.000 0.485 71 T N -1.666 112.967 114.554 0.132 0.000 3.132 71 T HA 0.498 4.863 4.350 0.025 0.000 0.274 71 T C 0.291 175.030 174.700 0.064 0.000 1.011 71 T CA 0.031 62.180 62.100 0.082 0.000 0.899 71 T CB 0.430 69.339 68.868 0.068 0.000 1.089 71 T HN 0.796 nan 8.240 nan 0.000 0.543 72 G N 1.692 110.535 108.800 0.071 0.000 2.441 72 G HA2 0.560 4.535 3.960 0.025 0.000 0.294 72 G HA3 0.560 4.535 3.960 0.025 0.000 0.294 72 G C -3.302 171.629 174.900 0.052 0.000 1.393 72 G CA -1.074 44.057 45.100 0.050 0.000 0.796 72 G HN 0.025 nan 8.290 nan 0.000 0.494 73 P HA 0.351 nan 4.420 nan 0.000 0.272 73 P C 0.251 177.571 177.300 0.032 0.000 1.223 73 P CA -0.190 62.926 63.100 0.028 0.000 0.784 73 P CB 1.101 32.809 31.700 0.014 0.000 0.923 74 V N 3.527 123.457 119.914 0.026 0.000 2.655 74 V HA 0.033 4.168 4.120 0.025 0.000 0.300 74 V C 1.004 177.100 176.094 0.004 0.000 1.044 74 V CA 0.362 62.676 62.300 0.023 0.000 1.095 74 V CB -0.501 31.331 31.823 0.015 0.000 0.952 74 V HN 0.463 nan 8.190 nan 0.000 0.485 75 R N 3.592 124.094 120.500 0.002 0.000 2.215 75 R HA 0.670 5.025 4.340 0.025 0.000 0.336 75 R C -0.070 176.211 176.300 -0.032 0.000 0.996 75 R CA 0.066 56.155 56.100 -0.019 0.000 0.847 75 R CB 1.327 31.616 30.300 -0.018 0.000 1.127 75 R HN 0.897 nan 8.270 nan 0.000 0.465 76 A N 1.591 124.373 122.820 -0.065 0.000 2.320 76 A HA 0.707 5.042 4.320 0.025 0.000 0.334 76 A C -0.143 177.349 177.584 -0.153 0.000 1.147 76 A CA -0.557 51.425 52.037 -0.091 0.000 0.820 76 A CB 1.072 20.005 19.000 -0.111 0.000 1.218 76 A HN 0.732 nan 8.150 nan 0.000 0.482 77 S N -0.149 115.462 115.700 -0.148 0.000 2.767 77 S HA 0.477 4.962 4.470 0.025 0.000 0.300 77 S C 0.074 174.495 174.600 -0.298 0.000 1.123 77 S CA -0.562 57.521 58.200 -0.196 0.000 0.992 77 S CB 0.540 63.702 63.200 -0.063 0.000 1.138 77 S HN 0.648 nan 8.310 nan 0.000 0.550 78 H N 0.863 119.932 119.070 -0.001 0.000 2.519 78 H HA 0.264 4.838 4.556 0.031 0.000 0.289 78 H C 0.274 175.602 175.328 -0.000 0.000 1.040 78 H CA 0.272 56.317 56.048 -0.005 0.000 1.165 78 H CB -0.648 29.110 29.762 -0.007 0.000 1.462 78 H HN 0.833 nan 8.280 nan 0.000 0.555 79 N N -1.226 117.518 118.700 0.072 0.000 2.497 79 N HA 0.198 4.953 4.740 0.025 0.000 0.284 79 N C 0.657 176.199 175.510 0.054 0.000 1.459 79 N CA 0.028 53.113 53.050 0.058 0.000 0.899 79 N CB 1.010 39.526 38.487 0.049 0.000 1.316 79 N HN 0.055 nan 8.380 nan 0.000 0.500 80 G N 0.115 108.947 108.800 0.052 0.000 2.160 80 G HA2 -0.276 3.699 3.960 0.025 0.000 0.251 80 G HA3 -0.276 3.699 3.960 0.025 0.000 0.251 80 G C -0.064 174.947 174.900 0.185 0.000 1.008 80 G CA 0.228 45.385 45.100 0.095 0.000 0.724 80 G HN 0.505 nan 8.290 nan 0.000 0.514 81 C N -1.188 118.181 119.300 0.115 0.000 2.848 81 C HA 1.063 5.538 4.460 0.025 0.000 0.317 81 C C 0.796 175.840 174.990 0.091 0.000 1.260 81 C CA 0.158 59.250 59.018 0.123 0.000 1.656 81 C CB 1.609 29.378 27.740 0.049 0.000 2.174 81 C HN 1.373 nan 8.230 nan 0.000 0.479 82 G N -0.426 108.429 108.800 0.092 0.000 2.608 82 G HA2 0.838 4.813 3.960 0.025 0.000 0.291 82 G HA3 0.838 4.813 3.960 0.025 0.000 0.291 82 G C -1.997 172.927 174.900 0.040 0.000 1.425 82 G CA 0.131 45.263 45.100 0.053 0.000 0.787 82 G HN 1.314 nan 8.290 nan 0.000 0.484 83 A N -0.050 122.787 122.820 0.028 0.000 2.515 83 A HA 0.923 5.258 4.320 0.025 0.000 0.298 83 A C -0.464 177.157 177.584 0.061 0.000 1.059 83 A CA -0.345 51.713 52.037 0.035 0.000 0.698 83 A CB 1.625 20.619 19.000 -0.010 0.000 1.289 83 A HN 1.907 nan 8.150 nan 0.000 0.404 84 M N 1.086 120.757 119.600 0.118 0.000 2.470 84 M HA 0.748 5.243 4.480 0.025 0.000 0.285 84 M C -3.221 173.233 176.300 0.256 0.000 1.213 84 M CA -1.770 53.624 55.300 0.156 0.000 0.901 84 M CB 2.874 35.564 32.600 0.149 0.000 1.718 84 M HN 0.325 nan 8.290 nan 0.000 0.469 85 P HA 0.671 nan 4.420 nan 0.000 0.298 85 P C -1.760 175.734 177.300 0.323 0.000 1.314 85 P CA -0.198 63.024 63.100 0.204 0.000 0.854 85 P CB 1.045 32.800 31.700 0.093 0.000 1.019 86 F N -0.441 119.550 119.950 0.067 0.000 2.745 86 F HA 0.747 5.274 4.527 -0.001 0.000 0.316 86 F C -1.298 174.527 175.800 0.042 0.000 1.155 86 F CA -1.510 56.525 58.000 0.059 0.000 0.937 86 F CB 1.565 40.615 39.000 0.083 0.000 1.361 86 F HN 0.249 nan 8.300 nan 0.000 0.472 87 R N 1.521 122.104 120.500 0.137 0.000 2.561 87 R HA 0.810 5.165 4.340 0.025 0.000 0.297 87 R C -2.304 174.058 176.300 0.103 0.000 0.969 87 R CA -0.780 55.323 56.100 0.005 0.000 0.879 87 R CB 2.177 32.487 30.300 0.016 0.000 1.178 87 R HN 0.745 nan 8.270 nan 0.000 0.445 88 V N 3.790 123.709 119.914 0.008 0.000 2.417 88 V HA 0.345 4.480 4.120 0.025 0.000 0.291 88 V C -0.437 175.645 176.094 -0.020 0.000 1.024 88 V CA -0.663 61.662 62.300 0.042 0.000 0.861 88 V CB 1.668 33.499 31.823 0.013 0.000 0.985 88 V HN 0.815 nan 8.190 nan 0.000 0.436 89 E N 6.125 126.327 120.200 0.003 0.000 2.166 89 E HA 0.707 5.072 4.350 0.025 0.000 0.275 89 E C -0.483 176.113 176.600 -0.006 0.000 0.941 89 E CA -0.504 55.893 56.400 -0.006 0.000 0.784 89 E CB 1.952 31.657 29.700 0.009 0.000 1.115 89 E HN 0.698 nan 8.360 nan 0.000 0.399 90 M N -0.215 119.381 119.600 -0.006 0.000 2.779 90 M HA 0.585 5.080 4.480 0.025 0.000 0.277 90 M C -1.495 174.834 176.300 0.047 0.000 1.284 90 M CA -1.042 54.263 55.300 0.007 0.000 0.801 90 M CB 1.294 33.880 32.600 -0.024 0.000 1.712 90 M HN 0.182 nan 8.290 nan 0.000 0.453 91 V N 1.304 121.261 119.914 0.071 0.000 2.409 91 V HA 0.511 4.646 4.120 0.025 0.000 0.291 91 V C -1.842 174.367 176.094 0.192 0.000 1.020 91 V CA -0.040 62.321 62.300 0.102 0.000 0.848 91 V CB 1.538 33.398 31.823 0.060 0.000 0.990 91 V HN 0.815 nan 8.190 nan 0.000 0.430 92 W N 5.113 126.400 121.300 -0.022 0.000 2.600 92 W HA 0.458 5.137 4.660 0.031 0.000 0.325 92 W C 0.473 176.984 176.519 -0.013 0.000 1.034 92 W CA -1.432 55.901 57.345 -0.020 0.000 1.226 92 W CB 0.866 30.312 29.460 -0.022 0.000 1.379 92 W HN 0.797 nan 8.180 nan 0.000 0.466 93 N N 4.550 123.083 118.700 -0.278 0.000 2.696 93 N HA -0.235 4.520 4.740 0.025 0.000 0.271 93 N C 1.149 176.554 175.510 -0.175 0.000 0.997 93 N CA 1.036 53.891 53.050 -0.325 0.000 0.801 93 N CB -0.649 37.469 38.487 -0.615 0.000 0.913 93 N HN 1.084 nan 8.380 nan 0.000 0.557 94 G N -0.171 108.588 108.800 -0.068 0.000 2.216 94 G HA2 -0.393 3.582 3.960 0.025 0.000 0.269 94 G HA3 -0.393 3.582 3.960 0.025 0.000 0.269 94 G C 0.045 174.931 174.900 -0.024 0.000 0.981 94 G CA 0.802 45.880 45.100 -0.037 0.000 0.658 94 G HN 0.618 nan 8.290 nan 0.000 0.539 95 Q N 1.230 121.013 119.800 -0.028 0.000 2.368 95 Q HA 0.337 4.692 4.340 0.025 0.000 0.256 95 Q C -2.255 173.799 176.000 0.089 0.000 0.980 95 Q CA -2.041 53.769 55.803 0.012 0.000 0.887 95 Q CB 1.937 30.661 28.738 -0.024 0.000 1.221 95 Q HN 0.252 nan 8.270 nan 0.000 0.458 96 P HA -0.024 nan 4.420 nan 0.000 0.266 96 P C -0.634 176.721 177.300 0.091 0.000 1.195 96 P CA -0.003 63.140 63.100 0.072 0.000 0.768 96 P CB 0.821 32.546 31.700 0.042 0.000 0.838 97 C N 1.862 121.212 119.300 0.083 0.000 3.171 97 C HA 0.846 5.321 4.460 0.025 0.000 0.308 97 C C -0.090 174.904 174.990 0.007 0.000 1.334 97 C CA -0.191 58.867 59.018 0.066 0.000 1.473 97 C CB 2.011 29.808 27.740 0.095 0.000 1.866 97 C HN 0.688 nan 8.230 nan 0.000 0.465 98 A N 0.979 123.788 122.820 -0.019 0.000 2.435 98 A HA 0.891 5.226 4.320 0.025 0.000 0.304 98 A C -1.733 175.791 177.584 -0.100 0.000 1.064 98 A CA -0.335 51.672 52.037 -0.050 0.000 0.727 98 A CB 1.331 20.316 19.000 -0.025 0.000 1.284 98 A HN 0.881 nan 8.150 nan 0.000 0.415 99 L N 1.614 122.743 121.223 -0.157 0.000 2.376 99 L HA 0.530 4.885 4.340 0.025 0.000 0.275 99 L C -1.427 175.301 176.870 -0.237 0.000 0.987 99 L CA -0.255 54.440 54.840 -0.242 0.000 0.828 99 L CB 1.804 43.603 42.059 -0.433 0.000 1.249 99 L HN 0.642 nan 8.230 nan 0.000 0.409 100 D N 4.325 124.621 120.400 -0.173 0.000 2.264 100 D HA 0.515 5.170 4.640 0.025 0.000 0.250 100 D C -0.652 175.517 176.300 -0.219 0.000 1.113 100 D CA 0.147 54.039 54.000 -0.179 0.000 0.871 100 D CB 2.151 42.904 40.800 -0.078 0.000 1.167 100 D HN 0.291 nan 8.370 nan 0.000 0.447 101 V N 2.750 122.407 119.914 -0.428 0.000 3.007 101 V HA 0.472 4.607 4.120 0.025 0.000 0.311 101 V C -0.061 175.851 176.094 -0.303 0.000 1.120 101 V CA -0.831 61.228 62.300 -0.401 0.000 0.980 101 V CB 2.536 33.850 31.823 -0.849 0.000 1.033 101 V HN 0.381 nan 8.190 nan 0.000 0.429 102 I N 2.320 122.913 120.570 0.040 0.000 2.436 102 I HA 0.451 4.636 4.170 0.025 0.000 0.289 102 I C -1.145 175.172 176.117 0.334 0.000 1.010 102 I CA -0.397 61.002 61.300 0.165 0.000 1.098 102 I CB 1.922 39.969 38.000 0.078 0.000 1.266 102 I HN 0.552 nan 8.210 nan 0.000 0.434 103 D N 5.712 126.376 120.400 0.441 0.000 2.168 103 D HA 0.414 5.069 4.640 0.025 0.000 0.246 103 D C -0.618 175.795 176.300 0.188 0.000 1.050 103 D CA -0.110 54.098 54.000 0.346 0.000 0.857 103 D CB 2.485 43.477 40.800 0.319 0.000 1.169 103 D HN 0.005 nan 8.370 nan 0.000 0.453 104 V N 3.604 123.608 119.914 0.151 0.000 2.384 104 V HA 0.470 4.605 4.120 0.025 0.000 0.287 104 V C 0.092 176.181 176.094 -0.008 0.000 1.020 104 V CA -0.515 61.821 62.300 0.061 0.000 0.850 104 V CB 1.149 33.013 31.823 0.068 0.000 0.987 104 V HN 0.418 nan 8.190 nan 0.000 0.436 105 M N 4.874 124.437 119.600 -0.061 0.000 2.464 105 M HA 0.622 5.117 4.480 0.025 0.000 0.308 105 M C -0.544 175.649 176.300 -0.177 0.000 1.127 105 M CA -0.570 54.606 55.300 -0.207 0.000 0.913 105 M CB 2.836 35.223 32.600 -0.355 0.000 1.689 105 M HN 0.526 nan 8.290 nan 0.000 0.445 106 R N 1.863 122.212 120.500 -0.251 0.000 2.393 106 R HA 0.641 4.996 4.340 0.025 0.000 0.315 106 R C -1.860 174.269 176.300 -0.284 0.000 0.952 106 R CA -0.318 55.702 56.100 -0.134 0.000 0.842 106 R CB 1.131 31.399 30.300 -0.053 0.000 1.163 106 R HN 0.539 nan 8.270 nan 0.000 0.450 107 F N 2.255 122.184 119.950 -0.035 0.000 2.399 107 F HA 0.239 4.776 4.527 0.016 0.000 0.328 107 F C 0.765 176.555 175.800 -0.016 0.000 1.084 107 F CA -0.237 57.743 58.000 -0.033 0.000 1.053 107 F CB 1.063 40.038 39.000 -0.043 0.000 1.209 107 F HN 0.618 nan 8.300 nan 0.000 0.502 108 D N -0.109 120.390 120.400 0.165 0.000 2.529 108 D HA 0.098 4.753 4.640 0.025 0.000 0.273 108 D C 0.692 177.017 176.300 0.042 0.000 1.197 108 D CA -0.493 53.558 54.000 0.085 0.000 1.070 108 D CB 0.166 41.026 40.800 0.099 0.000 1.134 108 D HN 0.546 nan 8.370 nan 0.000 0.590 109 E N -0.470 119.674 120.200 -0.094 0.000 2.516 109 E HA -0.178 4.187 4.350 0.025 0.000 0.199 109 E C 0.159 176.555 176.600 -0.341 0.000 1.069 109 E CA 0.800 57.072 56.400 -0.212 0.000 0.876 109 E CB -0.526 29.012 29.700 -0.271 0.000 0.843 109 E HN 0.574 nan 8.360 nan 0.000 0.530 110 H N -0.265 118.835 119.070 0.051 0.000 2.594 110 H HA 0.308 4.879 4.556 0.024 0.000 0.279 110 H C 0.965 176.324 175.328 0.051 0.000 1.042 110 H CA 0.324 56.398 56.048 0.043 0.000 1.177 110 H CB 1.021 30.807 29.762 0.040 0.000 1.524 110 H HN 0.374 nan 8.280 nan 0.000 0.537 111 G N 1.770 110.658 108.800 0.147 0.000 2.143 111 G HA2 -0.276 3.699 3.960 0.025 0.000 0.249 111 G HA3 -0.276 3.699 3.960 0.025 0.000 0.249 111 G C 0.216 175.272 174.900 0.261 0.000 0.981 111 G CA -0.144 45.036 45.100 0.134 0.000 0.665 111 G HN 0.333 nan 8.290 nan 0.000 0.528 112 R N -0.819 119.842 120.500 0.269 0.000 2.787 112 R HA 0.675 5.030 4.340 0.025 0.000 0.271 112 R C 0.472 176.829 176.300 0.095 0.000 0.993 112 R CA -1.098 55.126 56.100 0.206 0.000 0.993 112 R CB 1.255 31.634 30.300 0.133 0.000 1.155 112 R HN 0.199 nan 8.270 nan 0.000 0.486 113 I N 2.558 123.026 120.570 -0.170 0.000 2.505 113 I HA -0.084 4.101 4.170 0.025 0.000 0.287 113 I C 1.281 177.287 176.117 -0.185 0.000 1.104 113 I CA 0.317 61.291 61.300 -0.543 0.000 1.387 113 I CB 0.950 38.427 38.000 -0.871 0.000 1.404 113 I HN 0.578 nan 8.210 nan 0.000 0.528 114 Q N 4.429 124.134 119.800 -0.159 0.000 2.165 114 Q HA 0.005 4.360 4.340 0.025 0.000 0.197 114 Q C 0.441 176.436 176.000 -0.008 0.000 0.952 114 Q CA 0.999 56.784 55.803 -0.031 0.000 0.848 114 Q CB 0.469 29.201 28.738 -0.009 0.000 0.931 114 Q HN 0.807 nan 8.270 nan 0.000 0.470 115 T N -1.780 112.734 114.554 -0.067 0.000 2.916 115 T HA 0.613 4.978 4.350 0.025 0.000 0.298 115 T C -0.722 173.944 174.700 -0.056 0.000 1.031 115 T CA -0.926 61.163 62.100 -0.018 0.000 0.993 115 T CB 1.447 70.312 68.868 -0.004 0.000 1.045 115 T HN 0.147 nan 8.240 nan 0.000 0.454 116 M N 2.508 122.122 119.600 0.023 0.000 2.321 116 M HA 0.613 5.108 4.480 0.025 0.000 0.315 116 M C -1.529 174.797 176.300 0.044 0.000 1.052 116 M CA -0.145 55.167 55.300 0.020 0.000 0.936 116 M CB 2.072 34.755 32.600 0.138 0.000 1.639 116 M HN 0.698 nan 8.290 nan 0.000 0.433 117 Q N 3.482 123.312 119.800 0.050 0.000 2.320 117 Q HA 0.782 5.137 4.340 0.025 0.000 0.268 117 Q C -1.298 174.755 176.000 0.088 0.000 1.023 117 Q CA -0.506 55.322 55.803 0.042 0.000 0.744 117 Q CB 2.195 30.895 28.738 -0.065 0.000 1.246 117 Q HN 0.869 nan 8.270 nan 0.000 0.462 118 A N 3.164 126.051 122.820 0.113 0.000 2.280 118 A HA 0.487 4.822 4.320 0.025 0.000 0.320 118 A C -1.355 176.342 177.584 0.188 0.000 1.366 118 A CA -0.347 51.856 52.037 0.278 0.000 0.938 118 A CB 0.096 19.354 19.000 0.430 0.000 1.157 118 A HN 0.651 nan 8.150 nan 0.000 0.536 119 Y N 3.876 124.290 120.300 0.191 0.000 2.365 119 Y HA 0.499 5.077 4.550 0.046 0.000 0.340 119 Y C 0.365 176.401 175.900 0.227 0.000 1.016 119 Y CA 0.346 58.520 58.100 0.123 0.000 1.196 119 Y CB 0.550 39.034 38.460 0.040 0.000 1.167 119 Y HN 0.751 nan 8.280 nan 0.000 0.509 120 W N 1.209 122.579 121.300 0.117 0.000 3.189 120 W HA 0.547 5.211 4.660 0.006 0.000 0.314 120 W C -1.739 174.799 176.519 0.033 0.000 1.204 120 W CA -0.897 56.478 57.345 0.049 0.000 1.171 120 W CB 0.596 30.051 29.460 -0.009 0.000 1.394 120 W HN 0.526 nan 8.180 nan 0.000 0.568 121 S N -0.379 115.472 115.700 0.251 0.000 2.794 121 S HA 0.419 4.904 4.470 0.025 0.000 0.299 121 S C 0.193 174.979 174.600 0.310 0.000 1.179 121 S CA -0.401 57.849 58.200 0.082 0.000 0.838 121 S CB 2.463 65.645 63.200 -0.031 0.000 1.206 121 S HN 0.416 nan 8.310 nan 0.000 0.523 122 E N 0.603 120.911 120.200 0.180 0.000 2.265 122 E HA -0.007 4.358 4.350 0.025 0.000 0.196 122 E C 1.688 178.361 176.600 0.121 0.000 0.996 122 E CA 0.987 57.491 56.400 0.173 0.000 0.832 122 E CB -0.608 29.156 29.700 0.105 0.000 0.756 122 E HN 0.436 nan 8.360 nan 0.000 0.491 123 V N 1.214 121.188 119.914 0.101 0.000 2.828 123 V HA -0.260 3.875 4.120 0.025 0.000 0.260 123 V C 0.876 177.018 176.094 0.079 0.000 1.101 123 V CA 1.813 64.159 62.300 0.077 0.000 1.123 123 V CB -0.629 31.232 31.823 0.063 0.000 0.704 123 V HN 0.336 nan 8.190 nan 0.000 0.493 124 N N -0.555 118.213 118.700 0.113 0.000 2.230 124 N HA 0.205 4.960 4.740 0.025 0.000 0.202 124 N C -0.027 175.497 175.510 0.022 0.000 1.119 124 N CA -0.238 52.859 53.050 0.078 0.000 0.851 124 N CB 0.562 39.129 38.487 0.134 0.000 0.990 124 N HN 0.321 nan 8.380 nan 0.000 0.497 125 L N 0.354 121.593 121.223 0.026 0.000 2.325 125 L HA 0.535 4.890 4.340 0.025 0.000 0.279 125 L C -0.346 176.527 176.870 0.005 0.000 1.054 125 L CA -0.360 54.463 54.840 -0.029 0.000 0.804 125 L CB 1.663 43.697 42.059 -0.040 0.000 1.200 125 L HN -0.225 nan 8.230 nan 0.000 0.436 126 S N 3.769 119.469 115.700 0.001 0.000 2.594 126 S HA 0.770 5.255 4.470 0.025 0.000 0.296 126 S C -0.760 173.870 174.600 0.050 0.000 1.124 126 S CA -0.592 57.625 58.200 0.029 0.000 1.011 126 S CB 1.009 64.221 63.200 0.019 0.000 1.016 126 S HN 0.511 nan 8.310 nan 0.000 0.485 127 V N 0.000 119.963 119.914 0.081 0.000 2.409 127 V HA 0.000 4.135 4.120 0.025 0.000 0.244 127 V CA 0.000 62.367 62.300 0.111 0.000 1.235 127 V CB 0.000 31.922 31.823 0.166 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556