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 1vka_1_B DATA FIRST_RESID 2 DATA SEQUENCE AVNVYSTSVT SDNLSRHDML AWINESLQLN LTKIEQLCSG AAYCQFMDML DATA SEQUENCE FPGSIALKKV KFQAKLEHEY IQNFKILQAG FKRMGVDKII PVDKLVKGKF DATA SEQUENCE QDNFEFVQWF KKFFDANYDG KDYDPVAAR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.025 0.000 1.274 2 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 V N 3.304 123.228 119.914 0.017 0.000 2.455 3 V HA 0.214 4.334 4.120 0.001 0.000 0.273 3 V C 0.292 176.412 176.094 0.043 0.000 1.045 3 V CA -0.560 61.737 62.300 -0.006 0.000 0.976 3 V CB 0.734 32.508 31.823 -0.081 0.000 0.993 3 V HN 0.746 nan 8.190 nan 0.000 0.475 4 N N 3.185 121.916 118.700 0.051 0.000 2.515 4 N HA 0.507 5.247 4.740 0.001 0.000 0.279 4 N C -0.738 174.677 175.510 -0.159 0.000 1.164 4 N CA -0.255 52.772 53.050 -0.038 0.000 0.982 4 N CB 2.162 40.559 38.487 -0.149 0.000 1.170 4 N HN 0.390 nan 8.380 nan 0.000 0.474 5 V N 2.542 122.320 119.914 -0.228 0.000 2.531 5 V HA 0.416 4.536 4.120 0.001 0.000 0.301 5 V C -1.067 174.919 176.094 -0.181 0.000 1.034 5 V CA -0.596 61.635 62.300 -0.115 0.000 0.865 5 V CB 0.828 32.599 31.823 -0.088 0.000 0.995 5 V HN 0.516 nan 8.190 nan 0.000 0.424 6 Y N 1.314 121.727 120.300 0.188 0.000 2.630 6 Y HA 0.331 4.881 4.550 0.001 0.000 0.337 6 Y C 1.672 177.643 175.900 0.118 0.000 1.051 6 Y CA -0.277 57.908 58.100 0.141 0.000 1.121 6 Y CB 1.858 40.360 38.460 0.071 0.000 1.299 6 Y HN 0.636 nan 8.280 nan 0.000 0.498 7 S N -1.636 114.216 115.700 0.252 0.000 2.419 7 S HA -0.199 4.272 4.470 0.001 0.000 0.235 7 S C 1.377 176.050 174.600 0.122 0.000 1.019 7 S CA 1.789 60.080 58.200 0.151 0.000 0.982 7 S CB -1.052 62.210 63.200 0.104 0.000 0.789 7 S HN 0.857 nan 8.310 nan 0.000 0.490 8 T N -1.136 113.502 114.554 0.141 0.000 3.100 8 T HA 0.265 4.616 4.350 0.001 0.000 0.253 8 T C 0.697 175.452 174.700 0.091 0.000 1.118 8 T CA -0.085 62.066 62.100 0.086 0.000 1.058 8 T CB -0.293 68.599 68.868 0.041 0.000 0.953 8 T HN 0.248 nan 8.240 nan 0.000 0.515 9 S N 1.628 117.413 115.700 0.143 0.000 2.572 9 S HA 0.363 4.833 4.470 0.001 0.000 0.279 9 S C 0.230 174.858 174.600 0.047 0.000 1.341 9 S CA -0.707 57.557 58.200 0.107 0.000 1.043 9 S CB 0.959 64.232 63.200 0.122 0.000 0.887 9 S HN 0.293 nan 8.310 nan 0.000 0.516 10 V N 3.879 123.806 119.914 0.022 0.000 2.455 10 V HA 0.403 4.523 4.120 0.001 0.000 0.273 10 V C 0.796 176.876 176.094 -0.025 0.000 1.045 10 V CA -0.191 62.108 62.300 -0.002 0.000 0.976 10 V CB 0.183 32.002 31.823 -0.007 0.000 0.993 10 V HN 1.077 nan 8.190 nan 0.000 0.475 11 T N 1.239 115.772 114.554 -0.036 0.000 2.864 11 T HA 0.552 4.902 4.350 0.001 0.000 0.289 11 T C -0.006 174.654 174.700 -0.068 0.000 1.082 11 T CA -0.725 61.334 62.100 -0.069 0.000 1.009 11 T CB 1.661 70.476 68.868 -0.089 0.000 1.234 11 T HN 0.428 nan 8.240 nan 0.000 0.526 12 S N 0.377 116.022 115.700 -0.092 0.000 2.580 12 S HA 0.452 4.923 4.470 0.001 0.000 0.266 12 S C 0.820 175.375 174.600 -0.075 0.000 1.354 12 S CA 0.009 58.159 58.200 -0.083 0.000 1.008 12 S CB -0.435 62.700 63.200 -0.107 0.000 0.898 12 S HN 1.091 nan 8.310 nan 0.000 0.555 13 D N 1.234 121.601 120.400 -0.055 0.000 2.419 13 D HA 0.177 4.817 4.640 0.001 0.000 0.236 13 D C 0.246 176.512 176.300 -0.057 0.000 1.165 13 D CA -0.271 53.705 54.000 -0.040 0.000 0.882 13 D CB -0.120 40.668 40.800 -0.019 0.000 1.201 13 D HN 0.495 nan 8.370 nan 0.000 0.443 14 N N -0.490 118.183 118.700 -0.045 0.000 2.416 14 N HA 0.282 5.022 4.740 0.001 0.000 0.246 14 N C -0.151 175.349 175.510 -0.016 0.000 1.260 14 N CA -0.091 52.924 53.050 -0.059 0.000 0.897 14 N CB 0.558 39.014 38.487 -0.052 0.000 1.110 14 N HN 0.510 nan 8.380 nan 0.000 0.439 15 L N 0.497 121.714 121.223 -0.011 0.000 2.343 15 L HA 0.352 4.693 4.340 0.001 0.000 0.275 15 L C 0.856 177.859 176.870 0.221 0.000 1.056 15 L CA -0.866 54.020 54.840 0.077 0.000 0.804 15 L CB 1.256 43.349 42.059 0.056 0.000 1.203 15 L HN 0.615 nan 8.230 nan 0.000 0.440 16 S N 1.758 117.601 115.700 0.239 0.000 2.576 16 S HA 0.051 4.521 4.470 0.001 0.000 0.272 16 S C 1.242 176.077 174.600 0.392 0.000 1.352 16 S CA -0.440 57.948 58.200 0.314 0.000 1.021 16 S CB 0.715 64.047 63.200 0.221 0.000 0.887 16 S HN 0.789 nan 8.310 nan 0.000 0.542 17 R N 0.894 121.590 120.500 0.326 0.000 2.091 17 R HA -0.217 4.123 4.340 0.001 0.000 0.238 17 R C 2.132 178.574 176.300 0.236 0.000 1.136 17 R CA 1.717 57.968 56.100 0.251 0.000 0.959 17 R CB -1.327 28.984 30.300 0.019 0.000 0.856 17 R HN 0.919 nan 8.270 nan 0.000 0.437 18 H N 1.273 120.416 119.070 0.120 0.000 2.319 18 H HA -0.119 4.438 4.556 0.001 0.000 0.299 18 H C 0.890 176.292 175.328 0.123 0.000 1.092 18 H CA 2.115 58.222 56.048 0.099 0.000 1.302 18 H CB 0.028 29.830 29.762 0.067 0.000 1.373 18 H HN 0.267 nan 8.280 nan 0.000 0.497 19 D N 0.124 120.638 120.400 0.191 0.000 2.234 19 D HA -0.097 4.543 4.640 0.001 0.000 0.205 19 D C 2.297 178.682 176.300 0.143 0.000 0.962 19 D CA 0.520 54.599 54.000 0.131 0.000 0.855 19 D CB -0.220 40.682 40.800 0.171 0.000 0.951 19 D HN 0.341 nan 8.370 nan 0.000 0.500 20 M N 0.171 119.895 119.600 0.205 0.000 2.099 20 M HA -0.031 4.449 4.480 0.001 0.000 0.262 20 M C 1.795 178.254 176.300 0.265 0.000 1.067 20 M CA 1.258 56.727 55.300 0.282 0.000 1.124 20 M CB -0.285 32.524 32.600 0.349 0.000 1.353 20 M HN -0.081 nan 8.290 nan 0.000 0.410 21 L N -0.469 120.843 121.223 0.149 0.000 2.131 21 L HA -0.138 4.202 4.340 0.001 0.000 0.210 21 L C 2.512 179.381 176.870 -0.002 0.000 1.092 21 L CA 0.998 55.874 54.840 0.059 0.000 0.759 21 L CB -1.102 40.967 42.059 0.016 0.000 0.903 21 L HN 0.426 nan 8.230 nan 0.000 0.435 22 A N -0.336 122.460 122.820 -0.040 0.000 1.902 22 A HA -0.277 4.044 4.320 0.001 0.000 0.217 22 A C 1.993 179.616 177.584 0.066 0.000 1.181 22 A CA 1.623 53.636 52.037 -0.040 0.000 0.623 22 A CB -1.042 17.910 19.000 -0.079 0.000 0.818 22 A HN 0.633 nan 8.150 nan 0.000 0.443 23 W N 0.741 122.017 121.300 -0.040 0.000 2.335 23 W HA -0.195 4.466 4.660 0.000 0.000 0.311 23 W C 1.699 178.236 176.519 0.029 0.000 1.213 23 W CA 1.959 59.283 57.345 -0.034 0.000 1.274 23 W CB -0.499 28.910 29.460 -0.084 0.000 1.148 23 W HN 0.297 nan 8.180 nan 0.000 0.498 24 I N 1.099 121.534 120.570 -0.225 0.000 2.179 24 I HA -0.367 3.803 4.170 0.001 0.000 0.242 24 I C 2.277 178.215 176.117 -0.297 0.000 1.088 24 I CA 1.740 62.814 61.300 -0.377 0.000 1.357 24 I CB -0.802 37.091 38.000 -0.177 0.000 1.051 24 I HN 0.018 nan 8.210 nan 0.000 0.409 25 N N 0.581 119.178 118.700 -0.171 0.000 2.142 25 N HA -0.154 4.586 4.740 0.001 0.000 0.186 25 N C 1.779 177.209 175.510 -0.134 0.000 1.023 25 N CA 1.263 54.226 53.050 -0.145 0.000 0.852 25 N CB -0.206 38.224 38.487 -0.095 0.000 0.998 25 N HN 0.447 nan 8.380 nan 0.000 0.424 26 E N 0.154 120.293 120.200 -0.102 0.000 2.072 26 E HA 0.031 4.381 4.350 0.001 0.000 0.190 26 E C 1.826 178.376 176.600 -0.084 0.000 0.982 26 E CA 0.846 57.209 56.400 -0.062 0.000 0.803 26 E CB 0.055 29.753 29.700 -0.004 0.000 0.755 26 E HN 0.192 nan 8.360 nan 0.000 0.453 27 S N 0.638 116.246 115.700 -0.153 0.000 2.406 27 S HA -0.004 4.466 4.470 0.001 0.000 0.228 27 S C 1.694 176.173 174.600 -0.201 0.000 1.020 27 S CA 0.755 58.863 58.200 -0.153 0.000 0.965 27 S CB 0.108 63.160 63.200 -0.246 0.000 0.798 27 S HN 0.174 nan 8.310 nan 0.000 0.488 28 L N 0.964 121.996 121.223 -0.319 0.000 2.766 28 L HA 0.173 4.513 4.340 0.001 0.000 0.242 28 L C 0.189 176.925 176.870 -0.222 0.000 1.136 28 L CA -0.092 54.552 54.840 -0.327 0.000 0.933 28 L CB -0.052 41.679 42.059 -0.547 0.000 1.241 28 L HN 0.037 nan 8.230 nan 0.000 0.522 29 Q N 0.797 120.495 119.800 -0.170 0.000 2.452 29 Q HA -0.155 4.185 4.340 0.001 0.000 0.318 29 Q C -0.161 175.752 176.000 -0.144 0.000 1.386 29 Q CA 0.872 56.595 55.803 -0.133 0.000 0.872 29 Q CB -2.582 26.085 28.738 -0.117 0.000 1.151 29 Q HN 0.498 nan 8.270 nan 0.000 0.417 30 L N -1.050 120.082 121.223 -0.152 0.000 2.267 30 L HA 0.648 4.988 4.340 0.001 0.000 0.264 30 L C 0.863 177.672 176.870 -0.102 0.000 1.021 30 L CA -0.959 53.800 54.840 -0.136 0.000 0.861 30 L CB 1.470 43.430 42.059 -0.165 0.000 1.443 30 L HN 0.267 nan 8.230 nan 0.000 0.475 31 N N -0.120 118.529 118.700 -0.084 0.000 2.588 31 N HA 0.314 5.055 4.740 0.001 0.000 0.298 31 N C -1.267 174.214 175.510 -0.049 0.000 1.718 31 N CA -0.315 52.700 53.050 -0.059 0.000 0.888 31 N CB 0.489 38.948 38.487 -0.048 0.000 1.389 31 N HN 0.194 nan 8.380 nan 0.000 0.491 32 L N 0.774 121.962 121.223 -0.059 0.000 2.485 32 L HA 0.118 4.458 4.340 0.001 0.000 0.275 32 L C 1.757 178.615 176.870 -0.020 0.000 1.207 32 L CA 0.839 55.653 54.840 -0.043 0.000 0.855 32 L CB 0.610 42.637 42.059 -0.053 0.000 1.114 32 L HN 0.356 nan 8.230 nan 0.000 0.485 33 T N -2.103 112.449 114.554 -0.004 0.000 2.985 33 T HA 0.293 4.644 4.350 0.001 0.000 0.254 33 T C 0.456 175.174 174.700 0.029 0.000 1.021 33 T CA -0.202 61.905 62.100 0.011 0.000 0.957 33 T CB 0.307 69.180 68.868 0.009 0.000 1.047 33 T HN 0.353 nan 8.240 nan 0.000 0.511 34 K N 0.645 121.069 120.400 0.040 0.000 2.527 34 K HA 0.456 4.776 4.320 0.001 0.000 0.260 34 K C 0.260 176.923 176.600 0.104 0.000 0.937 34 K CA -0.861 55.472 56.287 0.077 0.000 0.826 34 K CB 2.191 34.734 32.500 0.072 0.000 1.359 34 K HN -0.179 nan 8.250 nan 0.000 0.434 35 I N 1.719 122.399 120.570 0.183 0.000 2.335 35 I HA -0.227 3.943 4.170 0.001 0.000 0.251 35 I C 1.476 177.674 176.117 0.135 0.000 1.129 35 I CA 1.615 63.025 61.300 0.184 0.000 1.402 35 I CB -0.511 37.627 38.000 0.230 0.000 1.069 35 I HN 0.694 nan 8.210 nan 0.000 0.424 36 E N 0.593 120.891 120.200 0.165 0.000 2.209 36 E HA -0.239 4.111 4.350 0.001 0.000 0.196 36 E C 2.038 178.662 176.600 0.041 0.000 0.993 36 E CA 0.858 57.328 56.400 0.117 0.000 0.819 36 E CB -0.242 29.541 29.700 0.139 0.000 0.745 36 E HN 0.541 nan 8.360 nan 0.000 0.477 37 Q N -0.209 119.599 119.800 0.013 0.000 2.437 37 Q HA -0.037 4.304 4.340 0.001 0.000 0.210 37 Q C 1.625 177.545 176.000 -0.134 0.000 0.972 37 Q CA 0.437 56.203 55.803 -0.062 0.000 0.903 37 Q CB 0.020 28.729 28.738 -0.048 0.000 0.967 37 Q HN 0.349 nan 8.270 nan 0.000 0.486 38 L N 0.297 121.470 121.223 -0.084 0.000 2.456 38 L HA -0.141 4.199 4.340 0.001 0.000 0.224 38 L C 2.468 179.303 176.870 -0.057 0.000 1.148 38 L CA 0.235 54.990 54.840 -0.140 0.000 0.825 38 L CB -0.595 41.432 42.059 -0.053 0.000 0.937 38 L HN 0.505 nan 8.230 nan 0.000 0.450 39 C N -1.902 117.360 119.300 -0.062 0.000 2.400 39 C HA -0.125 4.335 4.460 0.001 0.000 0.291 39 C C 2.987 177.804 174.990 -0.288 0.000 1.372 39 C CA 0.503 59.491 59.018 -0.051 0.000 1.800 39 C CB -1.569 26.108 27.740 -0.105 0.000 1.869 39 C HN 0.650 nan 8.230 nan 0.000 0.533 40 S N 0.295 115.625 115.700 -0.618 0.000 2.489 40 S HA 0.322 4.793 4.470 0.001 0.000 0.228 40 S C 1.877 176.205 174.600 -0.452 0.000 0.995 40 S CA 1.452 59.178 58.200 -0.790 0.000 0.934 40 S CB -0.861 61.977 63.200 -0.602 0.000 0.771 40 S HN 1.824 nan 8.310 nan 0.000 0.522 41 G N 0.864 109.312 108.800 -0.587 0.000 2.212 41 G HA2 -0.331 3.630 3.960 0.001 0.000 0.266 41 G HA3 -0.331 3.630 3.960 0.001 0.000 0.266 41 G C 1.127 175.669 174.900 -0.596 0.000 0.978 41 G CA 0.473 44.960 45.100 -1.022 0.000 0.632 41 G HN 1.272 nan 8.290 nan 0.000 0.537 42 A N 0.429 122.976 122.820 -0.455 0.000 1.898 42 A HA 0.445 4.766 4.320 0.001 0.000 0.216 42 A C 2.854 180.284 177.584 -0.256 0.000 1.181 42 A CA 2.666 54.470 52.037 -0.389 0.000 0.620 42 A CB -0.886 17.910 19.000 -0.339 0.000 0.819 42 A HN 1.766 nan 8.150 nan 0.000 0.442 43 A N -1.108 121.513 122.820 -0.331 0.000 1.902 43 A HA -0.073 4.247 4.320 0.001 0.000 0.217 43 A C 2.064 179.479 177.584 -0.282 0.000 1.181 43 A CA 1.625 53.436 52.037 -0.377 0.000 0.623 43 A CB -0.832 17.884 19.000 -0.473 0.000 0.818 43 A HN 0.556 nan 8.150 nan 0.000 0.443 44 Y N -0.336 119.852 120.300 -0.187 0.000 2.181 44 Y HA -0.251 4.300 4.550 0.001 0.000 0.288 44 Y C 2.907 178.839 175.900 0.054 0.000 1.146 44 Y CA 0.617 58.597 58.100 -0.200 0.000 1.164 44 Y CB -1.440 36.811 38.460 -0.349 0.000 0.982 44 Y HN 0.378 nan 8.280 nan 0.000 0.515 45 C N -0.562 118.784 119.300 0.077 0.000 2.413 45 C HA -0.248 4.212 4.460 0.001 0.000 0.276 45 C C 2.805 177.904 174.990 0.181 0.000 1.236 45 C CA 1.454 60.531 59.018 0.098 0.000 1.735 45 C CB -1.129 26.567 27.740 -0.073 0.000 2.031 45 C HN 0.582 nan 8.230 nan 0.000 0.474 46 Q N -0.654 119.216 119.800 0.117 0.000 2.119 46 Q HA -0.139 4.201 4.340 0.001 0.000 0.201 46 Q C 1.941 177.976 176.000 0.059 0.000 0.972 46 Q CA 1.639 57.506 55.803 0.106 0.000 0.847 46 Q CB -0.233 28.525 28.738 0.034 0.000 0.903 46 Q HN 0.746 nan 8.270 nan 0.000 0.433 47 F N -0.643 119.399 119.950 0.152 0.000 2.216 47 F HA -0.239 4.289 4.527 0.001 0.000 0.300 47 F C 2.278 178.304 175.800 0.376 0.000 1.085 47 F CA 0.359 58.515 58.000 0.261 0.000 1.326 47 F CB 0.028 39.333 39.000 0.509 0.000 1.027 47 F HN 0.197 nan 8.300 nan 0.000 0.497 48 M N -0.150 119.847 119.600 0.661 0.000 2.117 48 M HA -0.226 4.255 4.480 0.001 0.000 0.262 48 M C 1.814 178.344 176.300 0.383 0.000 1.065 48 M CA 1.592 57.251 55.300 0.598 0.000 1.114 48 M CB -1.097 31.891 32.600 0.645 0.000 1.361 48 M HN 0.108 nan 8.290 nan 0.000 0.408 49 D N 0.017 120.587 120.400 0.284 0.000 2.123 49 D HA -0.197 4.443 4.640 0.001 0.000 0.196 49 D C 2.076 178.423 176.300 0.078 0.000 0.992 49 D CA 1.337 55.468 54.000 0.218 0.000 0.833 49 D CB -0.030 40.923 40.800 0.255 0.000 0.954 49 D HN 0.271 nan 8.370 nan 0.000 0.455 50 M N -0.475 119.017 119.600 -0.180 0.000 2.132 50 M HA -0.112 4.368 4.480 0.001 0.000 0.263 50 M C 1.949 178.167 176.300 -0.137 0.000 1.065 50 M CA 1.180 56.202 55.300 -0.463 0.000 1.122 50 M CB -0.031 32.183 32.600 -0.644 0.000 1.365 50 M HN 0.130 nan 8.290 nan 0.000 0.411 51 L N -0.762 120.373 121.223 -0.146 0.000 2.027 51 L HA -0.097 4.243 4.340 0.001 0.000 0.206 51 L C 0.064 176.529 176.870 -0.674 0.000 1.074 51 L CA 0.943 55.441 54.840 -0.569 0.000 0.745 51 L CB -0.149 41.341 42.059 -0.949 0.000 0.898 51 L HN 0.208 nan 8.230 nan 0.000 0.433 52 F N -0.828 119.188 119.950 0.110 0.000 2.686 52 F HA 0.366 4.893 4.527 0.001 0.000 0.365 52 F C -2.375 173.500 175.800 0.126 0.000 1.196 52 F CA -2.820 55.242 58.000 0.102 0.000 1.198 52 F CB 0.012 39.083 39.000 0.118 0.000 1.454 52 F HN -0.275 nan 8.300 nan 0.000 0.539 53 P HA 0.179 nan 4.420 nan 0.000 0.261 53 P C 0.990 178.409 177.300 0.199 0.000 1.183 53 P CA 1.173 64.399 63.100 0.211 0.000 0.761 53 P CB 0.751 32.558 31.700 0.179 0.000 0.785 54 G N 2.629 111.542 108.800 0.189 0.000 2.175 54 G HA2 -0.299 3.662 3.960 0.001 0.000 0.244 54 G HA3 -0.299 3.662 3.960 0.001 0.000 0.244 54 G C 1.194 176.193 174.900 0.164 0.000 0.982 54 G CA 0.468 45.662 45.100 0.156 0.000 0.641 54 G HN 0.579 nan 8.290 nan 0.000 0.527 55 S N -0.822 115.008 115.700 0.217 0.000 2.461 55 S HA 0.400 4.870 4.470 0.001 0.000 0.228 55 S C 0.927 175.648 174.600 0.203 0.000 1.005 55 S CA 0.761 59.092 58.200 0.218 0.000 0.942 55 S CB 0.351 63.739 63.200 0.313 0.000 0.776 55 S HN 0.417 nan 8.310 nan 0.000 0.514 56 I N 1.658 122.349 120.570 0.201 0.000 2.474 56 I HA 0.490 4.660 4.170 0.001 0.000 0.294 56 I C 0.142 176.338 176.117 0.131 0.000 1.005 56 I CA -1.179 60.223 61.300 0.171 0.000 1.113 56 I CB 1.322 39.441 38.000 0.199 0.000 1.289 56 I HN 0.198 nan 8.210 nan 0.000 0.436 57 A N 6.014 128.892 122.820 0.096 0.000 2.981 57 A HA 0.119 4.440 4.320 0.001 0.000 0.280 57 A C 1.224 178.850 177.584 0.070 0.000 1.797 57 A CA -0.126 51.956 52.037 0.075 0.000 1.456 57 A CB -0.588 18.444 19.000 0.053 0.000 1.057 57 A HN 0.695 nan 8.150 nan 0.000 0.602 58 L N 2.453 123.739 121.223 0.106 0.000 2.079 58 L HA -0.153 4.187 4.340 0.001 0.000 0.210 58 L C 2.748 179.697 176.870 0.131 0.000 1.081 58 L CA 2.774 57.699 54.840 0.141 0.000 0.752 58 L CB -0.527 41.645 42.059 0.189 0.000 0.896 58 L HN 0.638 nan 8.230 nan 0.000 0.433 59 K N -1.042 119.418 120.400 0.098 0.000 2.360 59 K HA -0.109 4.212 4.320 0.001 0.000 0.201 59 K C 2.117 178.747 176.600 0.050 0.000 1.046 59 K CA 1.599 57.935 56.287 0.083 0.000 0.945 59 K CB -0.835 31.703 32.500 0.063 0.000 0.750 59 K HN 0.400 nan 8.250 nan 0.000 0.464 60 K N -0.510 119.902 120.400 0.020 0.000 2.361 60 K HA 0.226 4.546 4.320 0.001 0.000 0.194 60 K C 0.605 177.158 176.600 -0.080 0.000 1.032 60 K CA 0.223 56.502 56.287 -0.014 0.000 1.048 60 K CB 0.523 33.021 32.500 -0.004 0.000 0.842 60 K HN 0.362 nan 8.250 nan 0.000 0.526 61 V N 2.812 122.634 119.914 -0.153 0.000 2.585 61 V HA 0.106 4.227 4.120 0.001 0.000 0.296 61 V C 0.366 176.199 176.094 -0.435 0.000 1.035 61 V CA 0.038 62.102 62.300 -0.393 0.000 1.084 61 V CB 0.597 31.995 31.823 -0.709 0.000 0.953 61 V HN 0.277 nan 8.190 nan 0.000 0.483 62 K N 4.496 124.673 120.400 -0.372 0.000 2.257 62 K HA 0.325 4.646 4.320 0.001 0.000 0.270 62 K C 0.078 176.520 176.600 -0.262 0.000 1.098 62 K CA -0.141 56.016 56.287 -0.216 0.000 0.943 62 K CB 0.391 32.825 32.500 -0.110 0.000 1.316 62 K HN 0.522 nan 8.250 nan 0.000 0.447 63 F N 1.062 120.986 119.950 -0.043 0.000 2.502 63 F HA -0.072 4.455 4.527 0.001 0.000 0.298 63 F C 1.195 176.964 175.800 -0.051 0.000 1.111 63 F CA 0.704 58.667 58.000 -0.063 0.000 1.445 63 F CB 0.249 39.208 39.000 -0.068 0.000 1.081 63 F HN 0.420 nan 8.300 nan 0.000 0.558 64 Q N 0.107 119.975 119.800 0.112 0.000 2.206 64 Q HA 0.393 4.734 4.340 0.001 0.000 0.265 64 Q C 0.124 176.156 176.000 0.053 0.000 0.866 64 Q CA -0.221 55.624 55.803 0.070 0.000 1.073 64 Q CB 0.534 29.306 28.738 0.057 0.000 1.165 64 Q HN 0.162 nan 8.270 nan 0.000 0.465 65 A N 0.442 123.298 122.820 0.060 0.000 2.511 65 A HA 0.442 4.763 4.320 0.001 0.000 0.242 65 A C 1.064 178.771 177.584 0.205 0.000 1.069 65 A CA 0.762 52.858 52.037 0.097 0.000 0.763 65 A CB 0.198 19.295 19.000 0.162 0.000 1.001 65 A HN 0.404 nan 8.150 nan 0.000 0.498 66 K N 2.245 122.678 120.400 0.055 0.000 2.450 66 K HA 0.541 4.861 4.320 0.001 0.000 0.206 66 K C 0.107 176.597 176.600 -0.183 0.000 1.148 66 K CA 0.522 56.836 56.287 0.044 0.000 1.014 66 K CB -0.070 32.435 32.500 0.009 0.000 0.966 66 K HN 0.690 nan 8.250 nan 0.000 0.566 67 L N 0.316 121.245 121.223 -0.489 0.000 2.342 67 L HA 0.394 4.735 4.340 0.001 0.000 0.271 67 L C 1.305 177.542 176.870 -1.055 0.000 1.008 67 L CA -0.759 53.720 54.840 -0.601 0.000 0.818 67 L CB 2.206 44.023 42.059 -0.403 0.000 1.296 67 L HN 0.346 nan 8.230 nan 0.000 0.427 68 E N 1.401 121.171 120.200 -0.717 0.000 2.085 68 E HA -0.266 4.085 4.350 0.001 0.000 0.194 68 E C 1.750 178.170 176.600 -0.300 0.000 0.994 68 E CA 1.839 57.916 56.400 -0.539 0.000 0.801 68 E CB 0.065 29.678 29.700 -0.145 0.000 0.743 68 E HN 0.810 nan 8.360 nan 0.000 0.453 69 H N -0.327 118.625 119.070 -0.197 0.000 2.456 69 H HA -0.059 4.497 4.556 0.001 0.000 0.296 69 H C 1.421 176.707 175.328 -0.070 0.000 1.079 69 H CA 1.380 57.371 56.048 -0.096 0.000 1.322 69 H CB -0.177 29.540 29.762 -0.074 0.000 1.388 69 H HN 0.307 nan 8.280 nan 0.000 0.538 70 E N 0.492 120.322 120.200 -0.617 0.000 2.107 70 E HA -0.114 4.237 4.350 0.001 0.000 0.191 70 E C 1.922 178.509 176.600 -0.022 0.000 0.982 70 E CA 0.742 56.950 56.400 -0.320 0.000 0.809 70 E CB -0.120 29.359 29.700 -0.369 0.000 0.756 70 E HN 0.435 nan 8.360 nan 0.000 0.459 71 Y N 0.770 121.019 120.300 -0.086 0.000 2.165 71 Y HA -0.179 4.371 4.550 0.001 0.000 0.286 71 Y C 2.171 178.148 175.900 0.128 0.000 1.155 71 Y CA 0.452 58.565 58.100 0.021 0.000 1.164 71 Y CB -0.824 37.689 38.460 0.090 0.000 0.978 71 Y HN 0.048 nan 8.280 nan 0.000 0.513 72 I N -0.050 120.667 120.570 0.245 0.000 2.226 72 I HA -0.344 3.827 4.170 0.001 0.000 0.245 72 I C 2.383 178.586 176.117 0.143 0.000 1.100 72 I CA 1.356 62.771 61.300 0.192 0.000 1.374 72 I CB -0.470 37.593 38.000 0.105 0.000 1.057 72 I HN 0.260 nan 8.210 nan 0.000 0.413 73 Q N 0.408 120.259 119.800 0.085 0.000 2.061 73 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 73 Q C 2.033 178.038 176.000 0.009 0.000 0.984 73 Q CA 1.625 57.454 55.803 0.043 0.000 0.846 73 Q CB -0.267 28.484 28.738 0.021 0.000 0.902 73 Q HN 0.501 nan 8.270 nan 0.000 0.421 74 N N 0.210 118.893 118.700 -0.028 0.000 2.104 74 N HA -0.132 4.608 4.740 0.001 0.000 0.190 74 N C 1.475 176.888 175.510 -0.161 0.000 1.024 74 N CA 1.186 54.146 53.050 -0.149 0.000 0.853 74 N CB -0.368 37.964 38.487 -0.259 0.000 1.008 74 N HN 0.197 nan 8.380 nan 0.000 0.424 75 F N 1.444 121.364 119.950 -0.050 0.000 2.234 75 F HA -0.022 4.505 4.527 0.000 0.000 0.299 75 F C 2.187 177.931 175.800 -0.094 0.000 1.087 75 F CA 0.862 58.809 58.000 -0.088 0.000 1.340 75 F CB 0.114 39.049 39.000 -0.107 0.000 1.031 75 F HN -0.022 nan 8.300 nan 0.000 0.500 76 K N 0.273 120.737 120.400 0.107 0.000 2.097 76 K HA -0.131 4.190 4.320 0.001 0.000 0.205 76 K C 1.948 178.563 176.600 0.025 0.000 1.050 76 K CA 1.252 57.570 56.287 0.051 0.000 0.938 76 K CB -0.244 32.282 32.500 0.042 0.000 0.718 76 K HN 0.280 nan 8.250 nan 0.000 0.442 77 I N 0.900 121.473 120.570 0.005 0.000 2.208 77 I HA -0.296 3.875 4.170 0.001 0.000 0.245 77 I C 2.316 178.440 176.117 0.011 0.000 1.097 77 I CA 0.811 62.112 61.300 0.002 0.000 1.363 77 I CB -0.224 37.757 38.000 -0.031 0.000 1.051 77 I HN 0.128 nan 8.210 nan 0.000 0.413 78 L N 0.643 121.844 121.223 -0.036 0.000 2.046 78 L HA -0.245 4.096 4.340 0.001 0.000 0.208 78 L C 2.525 179.313 176.870 -0.138 0.000 1.077 78 L CA 1.865 56.659 54.840 -0.078 0.000 0.747 78 L CB -0.639 41.320 42.059 -0.167 0.000 0.896 78 L HN 0.224 nan 8.230 nan 0.000 0.432 79 Q N -0.791 118.950 119.800 -0.098 0.000 2.124 79 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 79 Q C 2.239 178.286 176.000 0.078 0.000 0.977 79 Q CA 1.597 57.374 55.803 -0.045 0.000 0.850 79 Q CB -0.375 28.356 28.738 -0.011 0.000 0.901 79 Q HN 0.700 nan 8.270 nan 0.000 0.429 80 A N 0.777 123.639 122.820 0.071 0.000 1.930 80 A HA -0.090 4.230 4.320 0.001 0.000 0.217 80 A C 2.250 179.920 177.584 0.143 0.000 1.175 80 A CA 1.537 53.630 52.037 0.094 0.000 0.627 80 A CB -1.024 18.017 19.000 0.069 0.000 0.815 80 A HN 0.478 nan 8.150 nan 0.000 0.443 81 G N -1.242 107.667 108.800 0.182 0.000 2.404 81 G HA2 -0.178 3.782 3.960 0.001 0.000 0.215 81 G HA3 -0.178 3.782 3.960 0.001 0.000 0.215 81 G C 1.493 176.625 174.900 0.387 0.000 1.174 81 G CA 0.918 46.182 45.100 0.274 0.000 0.780 81 G HN 0.503 nan 8.290 nan 0.000 0.537 82 F N 0.899 120.929 119.950 0.135 0.000 2.095 82 F HA -0.098 4.430 4.527 0.000 0.000 0.298 82 F C 2.798 178.624 175.800 0.044 0.000 1.104 82 F CA 1.415 59.471 58.000 0.093 0.000 1.232 82 F CB 0.026 39.076 39.000 0.083 0.000 0.987 82 F HN 0.110 nan 8.300 nan 0.000 0.475 83 K N 0.421 120.964 120.400 0.239 0.000 2.026 83 K HA -0.217 4.103 4.320 0.001 0.000 0.208 83 K C 2.513 179.159 176.600 0.077 0.000 1.048 83 K CA 1.372 57.733 56.287 0.124 0.000 0.929 83 K CB -0.179 32.381 32.500 0.100 0.000 0.713 83 K HN -0.065 nan 8.250 nan 0.000 0.439 84 R N 0.027 120.579 120.500 0.086 0.000 2.105 84 R HA -0.056 4.284 4.340 0.001 0.000 0.239 84 R C 1.921 178.214 176.300 -0.012 0.000 1.135 84 R CA 1.809 57.937 56.100 0.046 0.000 0.967 84 R CB -0.542 29.799 30.300 0.068 0.000 0.861 84 R HN 0.330 nan 8.270 nan 0.000 0.442 85 M N -0.815 118.760 119.600 -0.042 0.000 2.428 85 M HA 0.361 4.842 4.480 0.001 0.000 0.239 85 M C 1.454 177.669 176.300 -0.143 0.000 1.121 85 M CA 0.611 55.795 55.300 -0.193 0.000 1.019 85 M CB -0.276 32.068 32.600 -0.427 0.000 1.485 85 M HN 0.528 nan 8.290 nan 0.000 0.484 86 G N 1.427 110.193 108.800 -0.057 0.000 2.198 86 G HA2 -0.180 3.781 3.960 0.001 0.000 0.257 86 G HA3 -0.180 3.781 3.960 0.001 0.000 0.257 86 G C -0.050 174.819 174.900 -0.052 0.000 1.042 86 G CA 0.010 45.088 45.100 -0.037 0.000 0.791 86 G HN 0.345 nan 8.290 nan 0.000 0.502 87 V N 1.291 121.145 119.914 -0.101 0.000 2.455 87 V HA 0.336 4.456 4.120 0.001 0.000 0.273 87 V C 1.084 177.090 176.094 -0.147 0.000 1.045 87 V CA 0.353 62.511 62.300 -0.237 0.000 0.976 87 V CB 1.396 32.764 31.823 -0.759 0.000 0.993 87 V HN 0.519 nan 8.190 nan 0.000 0.475 88 D N 2.461 122.793 120.400 -0.113 0.000 2.336 88 D HA 0.049 4.689 4.640 0.001 0.000 0.228 88 D C 0.458 176.709 176.300 -0.082 0.000 1.120 88 D CA -0.430 53.547 54.000 -0.039 0.000 0.839 88 D CB 0.125 40.956 40.800 0.051 0.000 0.932 88 D HN 0.394 nan 8.370 nan 0.000 0.509 89 K N 1.007 121.293 120.400 -0.190 0.000 2.297 89 K HA 0.276 4.596 4.320 0.001 0.000 0.286 89 K C -0.300 176.250 176.600 -0.083 0.000 1.053 89 K CA -0.429 55.681 56.287 -0.294 0.000 0.940 89 K CB 0.481 32.525 32.500 -0.761 0.000 1.019 89 K HN 0.046 nan 8.250 nan 0.000 0.475 90 I N 6.310 126.814 120.570 -0.109 0.000 2.416 90 I HA 0.152 4.322 4.170 0.001 0.000 0.288 90 I C 0.143 176.213 176.117 -0.079 0.000 1.051 90 I CA -0.379 60.886 61.300 -0.058 0.000 1.375 90 I CB 0.596 38.556 38.000 -0.067 0.000 1.407 90 I HN 0.480 nan 8.210 nan 0.000 0.516 91 I N 8.842 129.361 120.570 -0.084 0.000 2.352 91 I HA 0.195 4.366 4.170 0.001 0.000 0.290 91 I C -1.744 174.167 176.117 -0.343 0.000 1.036 91 I CA -1.643 59.504 61.300 -0.256 0.000 1.336 91 I CB 0.721 38.523 38.000 -0.330 0.000 1.407 91 I HN 0.382 nan 8.210 nan 0.000 0.497 92 P HA 0.091 nan 4.420 nan 0.000 0.230 92 P C 1.018 178.042 177.300 -0.461 0.000 1.791 92 P CA -0.075 62.828 63.100 -0.328 0.000 1.020 92 P CB 0.356 31.914 31.700 -0.237 0.000 1.977 93 V N 1.851 121.461 119.914 -0.507 0.000 2.287 93 V HA -0.283 3.838 4.120 0.001 0.000 0.248 93 V C 2.471 178.305 176.094 -0.434 0.000 1.053 93 V CA 2.581 64.480 62.300 -0.669 0.000 1.027 93 V CB -0.974 30.582 31.823 -0.445 0.000 0.646 93 V HN 0.384 nan 8.190 nan 0.000 0.447 94 D N 0.467 120.714 120.400 -0.255 0.000 2.149 94 D HA -0.253 4.387 4.640 0.001 0.000 0.198 94 D C 1.917 178.133 176.300 -0.139 0.000 0.990 94 D CA 1.623 55.531 54.000 -0.154 0.000 0.839 94 D CB -0.373 40.365 40.800 -0.104 0.000 0.948 94 D HN 0.419 nan 8.370 nan 0.000 0.460 95 K N -0.045 120.253 120.400 -0.170 0.000 2.044 95 K HA 0.110 4.430 4.320 0.001 0.000 0.204 95 K C 2.498 179.017 176.600 -0.136 0.000 1.049 95 K CA 0.539 56.751 56.287 -0.125 0.000 0.945 95 K CB -0.087 32.345 32.500 -0.113 0.000 0.724 95 K HN 0.119 nan 8.250 nan 0.000 0.440 96 L N 1.105 122.172 121.223 -0.260 0.000 2.046 96 L HA -0.169 4.171 4.340 0.001 0.000 0.208 96 L C 2.352 179.166 176.870 -0.095 0.000 1.077 96 L CA 1.015 55.714 54.840 -0.235 0.000 0.747 96 L CB -0.751 40.991 42.059 -0.529 0.000 0.896 96 L HN 0.118 nan 8.230 nan 0.000 0.432 97 V N -3.262 116.595 119.914 -0.094 0.000 3.078 97 V HA -0.159 3.961 4.120 0.001 0.000 0.265 97 V C 2.064 178.267 176.094 0.182 0.000 1.122 97 V CA 1.200 63.582 62.300 0.136 0.000 1.141 97 V CB -0.811 31.122 31.823 0.184 0.000 0.735 97 V HN 0.401 nan 8.190 nan 0.000 0.498 98 K N 1.299 121.745 120.400 0.077 0.000 2.365 98 K HA 0.210 4.530 4.320 0.001 0.000 0.199 98 K C 1.541 178.198 176.600 0.096 0.000 1.045 98 K CA 0.747 57.081 56.287 0.079 0.000 0.962 98 K CB -0.322 32.201 32.500 0.037 0.000 0.759 98 K HN 0.816 nan 8.250 nan 0.000 0.469 99 G N 0.858 109.711 108.800 0.089 0.000 2.160 99 G HA2 -0.313 3.647 3.960 0.001 0.000 0.244 99 G HA3 -0.313 3.647 3.960 0.001 0.000 0.244 99 G C 0.060 175.019 174.900 0.098 0.000 1.022 99 G CA 0.513 45.667 45.100 0.090 0.000 0.741 99 G HN 0.464 nan 8.290 nan 0.000 0.508 100 K N -0.491 119.962 120.400 0.089 0.000 2.218 100 K HA 0.748 5.068 4.320 0.001 0.000 0.276 100 K C 0.821 177.512 176.600 0.152 0.000 1.022 100 K CA 0.091 56.448 56.287 0.117 0.000 0.946 100 K CB 0.619 33.174 32.500 0.092 0.000 1.000 100 K HN 0.872 nan 8.250 nan 0.000 0.468 101 F N 1.214 121.203 119.950 0.064 0.000 2.102 101 F HA -0.228 4.299 4.527 0.001 0.000 0.298 101 F C 2.800 178.687 175.800 0.145 0.000 1.105 101 F CA 2.755 60.802 58.000 0.077 0.000 1.239 101 F CB -0.004 39.007 39.000 0.018 0.000 0.991 101 F HN 0.617 nan 8.300 nan 0.000 0.474 102 Q N 0.229 120.135 119.800 0.178 0.000 2.050 102 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 102 Q C 2.038 178.068 176.000 0.049 0.000 0.980 102 Q CA 2.179 58.062 55.803 0.134 0.000 0.840 102 Q CB -0.785 28.075 28.738 0.203 0.000 0.898 102 Q HN 0.629 nan 8.270 nan 0.000 0.424 103 D N 0.012 120.443 120.400 0.051 0.000 2.117 103 D HA -0.091 4.549 4.640 0.001 0.000 0.197 103 D C 1.790 178.130 176.300 0.068 0.000 0.987 103 D CA 1.241 55.267 54.000 0.044 0.000 0.829 103 D CB -0.418 40.390 40.800 0.013 0.000 0.961 103 D HN 0.414 nan 8.370 nan 0.000 0.460 104 N N -0.098 118.628 118.700 0.044 0.000 2.216 104 N HA -0.119 4.621 4.740 0.001 0.000 0.183 104 N C 1.720 177.325 175.510 0.158 0.000 1.017 104 N CA 0.310 53.433 53.050 0.122 0.000 0.861 104 N CB -0.197 38.347 38.487 0.094 0.000 0.986 104 N HN 0.111 nan 8.380 nan 0.000 0.428 105 F N 2.511 122.291 119.950 -0.283 0.000 2.146 105 F HA -0.055 4.473 4.527 0.000 0.000 0.298 105 F C 2.490 178.268 175.800 -0.037 0.000 1.096 105 F CA 1.060 58.881 58.000 -0.297 0.000 1.275 105 F CB -0.364 38.143 39.000 -0.823 0.000 1.008 105 F HN 0.054 nan 8.300 nan 0.000 0.480 106 E N -0.690 119.516 120.200 0.010 0.000 2.058 106 E HA -0.307 4.043 4.350 0.001 0.000 0.194 106 E C 2.357 179.024 176.600 0.112 0.000 0.997 106 E CA 1.639 58.044 56.400 0.008 0.000 0.801 106 E CB -0.603 29.139 29.700 0.070 0.000 0.746 106 E HN 0.445 nan 8.360 nan 0.000 0.450 107 F N 0.341 120.329 119.950 0.065 0.000 2.146 107 F HA -0.156 4.371 4.527 0.001 0.000 0.298 107 F C 2.213 178.186 175.800 0.288 0.000 1.096 107 F CA 1.202 59.296 58.000 0.157 0.000 1.275 107 F CB -0.130 38.925 39.000 0.093 0.000 1.008 107 F HN -0.051 nan 8.300 nan 0.000 0.480 108 V N 0.554 120.656 119.914 0.313 0.000 2.515 108 V HA -0.235 3.885 4.120 0.001 0.000 0.250 108 V C 2.217 178.372 176.094 0.102 0.000 1.058 108 V CA 1.776 64.267 62.300 0.319 0.000 1.064 108 V CB -0.357 31.726 31.823 0.434 0.000 0.675 108 V HN 0.394 nan 8.190 nan 0.000 0.461 109 Q N -1.192 118.564 119.800 -0.073 0.000 2.084 109 Q HA -0.275 4.066 4.340 0.001 0.000 0.202 109 Q C 1.888 177.822 176.000 -0.110 0.000 0.978 109 Q CA 2.457 58.160 55.803 -0.167 0.000 0.844 109 Q CB -0.506 28.065 28.738 -0.278 0.000 0.898 109 Q HN 0.905 nan 8.270 nan 0.000 0.426 110 W N 0.623 121.806 121.300 -0.194 0.000 2.355 110 W HA -0.217 4.443 4.660 0.001 0.000 0.309 110 W C 2.011 178.415 176.519 -0.192 0.000 1.206 110 W CA 1.304 58.525 57.345 -0.207 0.000 1.284 110 W CB -0.695 28.615 29.460 -0.250 0.000 1.145 110 W HN 0.103 nan 8.180 nan 0.000 0.502 111 F N 2.049 121.714 119.950 -0.474 0.000 2.171 111 F HA -0.198 4.329 4.527 0.000 0.000 0.300 111 F C 2.426 177.994 175.800 -0.388 0.000 1.090 111 F CA 2.442 60.097 58.000 -0.574 0.000 1.293 111 F CB -0.563 38.304 39.000 -0.221 0.000 1.013 111 F HN -0.153 nan 8.300 nan 0.000 0.486 112 K N 1.014 121.283 120.400 -0.218 0.000 2.097 112 K HA -0.173 4.148 4.320 0.001 0.000 0.206 112 K C 1.826 178.102 176.600 -0.540 0.000 1.049 112 K CA 1.750 57.703 56.287 -0.556 0.000 0.933 112 K CB -0.307 31.804 32.500 -0.649 0.000 0.717 112 K HN 0.234 nan 8.250 nan 0.000 0.442 113 K N -0.700 119.397 120.400 -0.505 0.000 2.057 113 K HA -0.112 4.209 4.320 0.001 0.000 0.207 113 K C 2.043 178.326 176.600 -0.529 0.000 1.049 113 K CA 1.511 57.523 56.287 -0.458 0.000 0.931 113 K CB -0.389 31.882 32.500 -0.381 0.000 0.714 113 K HN 0.139 nan 8.250 nan 0.000 0.440 114 F N 1.138 120.499 119.950 -0.982 0.000 2.095 114 F HA -0.219 4.309 4.527 0.001 0.000 0.298 114 F C 1.976 177.377 175.800 -0.666 0.000 1.104 114 F CA 1.250 58.671 58.000 -0.965 0.000 1.232 114 F CB -0.448 37.595 39.000 -1.594 0.000 0.987 114 F HN -0.029 nan 8.300 nan 0.000 0.475 115 F N 1.396 120.814 119.950 -0.887 0.000 2.095 115 F HA -0.230 4.298 4.527 0.001 0.000 0.298 115 F C 2.194 177.669 175.800 -0.542 0.000 1.104 115 F CA 2.219 59.783 58.000 -0.726 0.000 1.232 115 F CB -0.658 38.027 39.000 -0.525 0.000 0.987 115 F HN -0.060 nan 8.300 nan 0.000 0.475 116 D N 0.392 120.600 120.400 -0.320 0.000 2.178 116 D HA -0.111 4.529 4.640 0.001 0.000 0.202 116 D C 2.286 178.383 176.300 -0.338 0.000 0.974 116 D CA 1.277 55.117 54.000 -0.268 0.000 0.841 116 D CB -0.550 40.114 40.800 -0.226 0.000 0.953 116 D HN 0.398 nan 8.370 nan 0.000 0.478 117 A N 0.369 122.944 122.820 -0.409 0.000 2.067 117 A HA -0.099 4.221 4.320 0.001 0.000 0.219 117 A C 1.840 179.184 177.584 -0.400 0.000 1.158 117 A CA 1.021 52.843 52.037 -0.358 0.000 0.661 117 A CB -0.053 18.749 19.000 -0.330 0.000 0.801 117 A HN 0.140 nan 8.150 nan 0.000 0.452 118 N N -2.608 115.743 118.700 -0.581 0.000 2.257 118 N HA 0.078 4.819 4.740 0.001 0.000 0.200 118 N C -0.323 174.853 175.510 -0.557 0.000 1.163 118 N CA -0.183 52.530 53.050 -0.561 0.000 0.891 118 N CB 0.302 38.332 38.487 -0.761 0.000 1.067 118 N HN 0.602 nan 8.380 nan 0.000 0.497 119 Y N 3.179 122.995 120.300 -0.807 0.000 2.465 119 Y HA -0.033 4.517 4.550 0.001 0.000 0.331 119 Y C 0.844 176.496 175.900 -0.414 0.000 1.102 119 Y CA -0.211 57.432 58.100 -0.761 0.000 1.358 119 Y CB 0.668 38.512 38.460 -1.028 0.000 1.213 119 Y HN 0.050 nan 8.280 nan 0.000 0.525 120 D N 2.807 122.747 120.400 -0.767 0.000 2.349 120 D HA 0.127 4.767 4.640 0.001 0.000 0.214 120 D C 1.433 177.284 176.300 -0.748 0.000 1.063 120 D CA 0.540 54.182 54.000 -0.596 0.000 0.847 120 D CB 0.283 40.881 40.800 -0.336 0.000 0.933 120 D HN 0.894 nan 8.370 nan 0.000 0.513 121 G N 1.257 109.140 108.800 -1.528 0.000 2.157 121 G HA2 -0.333 3.627 3.960 0.001 0.000 0.248 121 G HA3 -0.333 3.627 3.960 0.001 0.000 0.248 121 G C 0.199 174.895 174.900 -0.341 0.000 0.979 121 G CA 0.178 44.733 45.100 -0.908 0.000 0.650 121 G HN 0.746 nan 8.290 nan 0.000 0.529 122 K N 0.878 121.118 120.400 -0.266 0.000 2.469 122 K HA 0.304 4.624 4.320 0.001 0.000 0.274 122 K C -0.423 176.291 176.600 0.190 0.000 0.983 122 K CA -0.026 56.270 56.287 0.016 0.000 0.974 122 K CB 0.832 33.362 32.500 0.051 0.000 0.913 122 K HN 0.122 nan 8.250 nan 0.000 0.493 123 D N 1.337 121.829 120.400 0.153 0.000 2.399 123 D HA 0.050 4.691 4.640 0.001 0.000 0.241 123 D C -1.041 175.420 176.300 0.268 0.000 1.133 123 D CA 0.604 54.716 54.000 0.187 0.000 0.890 123 D CB 0.493 41.356 40.800 0.106 0.000 1.201 123 D HN 0.498 nan 8.370 nan 0.000 0.432 124 Y N 0.032 120.390 120.300 0.096 0.000 2.399 124 Y HA 0.101 4.651 4.550 0.001 0.000 0.327 124 Y C -1.365 174.550 175.900 0.025 0.000 1.111 124 Y CA -0.653 57.489 58.100 0.071 0.000 1.047 124 Y CB 1.810 40.334 38.460 0.107 0.000 1.259 124 Y HN 0.182 nan 8.280 nan 0.000 0.434 125 D N 8.082 128.195 120.400 -0.478 0.000 2.473 125 D HA 0.288 4.929 4.640 0.001 0.000 0.226 125 D C -1.982 173.958 176.300 -0.600 0.000 1.089 125 D CA -1.548 52.227 54.000 -0.375 0.000 0.883 125 D CB 1.709 42.362 40.800 -0.244 0.000 1.029 125 D HN 0.586 nan 8.370 nan 0.000 0.517 126 P HA -0.060 nan 4.420 nan 0.000 0.225 126 P C 1.699 178.828 177.300 -0.286 0.000 1.156 126 P CA 0.396 63.318 63.100 -0.297 0.000 0.787 126 P CB 0.342 31.998 31.700 -0.074 0.000 0.802 127 V N 1.099 120.864 119.914 -0.247 0.000 2.302 127 V HA -0.135 3.986 4.120 0.001 0.000 0.243 127 V C 2.874 178.837 176.094 -0.219 0.000 1.036 127 V CA 2.031 64.198 62.300 -0.222 0.000 1.020 127 V CB -1.694 30.031 31.823 -0.164 0.000 0.657 127 V HN 0.074 nan 8.190 nan 0.000 0.453 128 A N 0.287 122.980 122.820 -0.211 0.000 1.940 128 A HA -0.183 4.137 4.320 0.001 0.000 0.219 128 A C 2.417 179.887 177.584 -0.190 0.000 1.176 128 A CA 2.299 54.227 52.037 -0.181 0.000 0.631 128 A CB -0.834 18.064 19.000 -0.170 0.000 0.814 128 A HN 0.583 nan 8.150 nan 0.000 0.446 129 A N -0.341 122.320 122.820 -0.265 0.000 1.902 129 A HA -0.074 4.247 4.320 0.001 0.000 0.217 129 A C 1.754 179.246 177.584 -0.152 0.000 1.181 129 A CA 1.024 52.942 52.037 -0.198 0.000 0.623 129 A CB -0.292 18.564 19.000 -0.241 0.000 0.818 129 A HN 0.580 nan 8.150 nan 0.000 0.443 130 R N 0.000 120.338 120.500 -0.270 0.000 2.786 130 R HA 0.000 4.340 4.340 0.001 0.000 0.208 130 R CA 0.000 55.872 56.100 -0.380 0.000 0.921 130 R CB 0.000 29.904 30.300 -0.660 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535