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 3o7h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIALSQFNSL SKDEAAGLLA PCVALPAWGE TLVSLRPFAS RHALLQTARE DATA SEQUENCE AMANWGEDEL NAALSAHPRI GEKPTGSQAH AALSRQEQSS VDSENERLAQ DATA SEQUENCE ALREGNARYE ARFGRVFLIR AKGRSGEEIL QALTRRLQHT ADEEVAEALA DATA SEQUENCE QLREITMLRL EGAIGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 I N 0.050 120.631 120.570 0.019 0.000 2.562 2 I HA 0.986 5.151 4.170 -0.008 0.000 0.301 2 I C 0.304 176.447 176.117 0.044 0.000 1.003 2 I CA -0.775 60.551 61.300 0.043 0.000 1.127 2 I CB 1.851 39.898 38.000 0.079 0.000 1.304 2 I HN 0.758 nan 8.210 nan 0.000 0.446 3 A N 4.236 127.089 122.820 0.055 0.000 2.466 3 A HA 0.200 4.515 4.320 -0.008 0.000 0.238 3 A C 0.930 178.574 177.584 0.099 0.000 1.074 3 A CA -0.292 51.780 52.037 0.058 0.000 0.774 3 A CB 0.329 19.361 19.000 0.052 0.000 1.015 3 A HN 0.964 nan 8.150 nan 0.000 0.498 4 L N 2.509 123.788 121.223 0.093 0.000 2.042 4 L HA -0.188 4.147 4.340 -0.008 0.000 0.210 4 L C 2.771 179.756 176.870 0.193 0.000 1.076 4 L CA 3.075 58.008 54.840 0.154 0.000 0.749 4 L CB -0.663 41.467 42.059 0.117 0.000 0.893 4 L HN 0.914 nan 8.230 nan 0.000 0.432 5 S N -1.389 114.385 115.700 0.122 0.000 2.383 5 S HA -0.281 4.185 4.470 -0.008 0.000 0.229 5 S C 1.853 176.506 174.600 0.088 0.000 1.030 5 S CA 1.413 59.670 58.200 0.094 0.000 1.002 5 S CB -0.713 62.524 63.200 0.061 0.000 0.829 5 S HN 0.699 nan 8.310 nan 0.000 0.467 6 Q N -0.104 119.758 119.800 0.102 0.000 2.079 6 Q HA 0.029 4.364 4.340 -0.008 0.000 0.200 6 Q C 1.958 178.032 176.000 0.124 0.000 0.974 6 Q CA 1.491 57.349 55.803 0.093 0.000 0.840 6 Q CB -0.388 28.404 28.738 0.089 0.000 0.898 6 Q HN 0.710 nan 8.270 nan 0.000 0.430 7 F N 2.078 122.049 119.950 0.034 0.000 2.171 7 F HA -0.207 4.316 4.527 -0.007 0.000 0.300 7 F C 1.700 177.536 175.800 0.060 0.000 1.090 7 F CA 1.083 59.109 58.000 0.044 0.000 1.293 7 F CB 0.035 39.061 39.000 0.043 0.000 1.013 7 F HN 0.040 nan 8.300 nan 0.000 0.486 8 N N 0.098 118.803 118.700 0.008 0.000 2.289 8 N HA -0.138 4.597 4.740 -0.008 0.000 0.184 8 N C 1.818 177.248 175.510 -0.134 0.000 1.016 8 N CA 1.459 54.460 53.050 -0.082 0.000 0.872 8 N CB -0.377 38.141 38.487 0.051 0.000 0.973 8 N HN 0.449 nan 8.380 nan 0.000 0.433 9 S N -1.025 114.622 115.700 -0.089 0.000 2.540 9 S HA 0.193 4.659 4.470 -0.008 0.000 0.218 9 S C 0.583 175.131 174.600 -0.085 0.000 0.977 9 S CA -0.473 57.684 58.200 -0.073 0.000 0.918 9 S CB 0.165 63.346 63.200 -0.030 0.000 0.806 9 S HN -0.064 nan 8.310 nan 0.000 0.496 10 L N 4.045 125.196 121.223 -0.121 0.000 2.506 10 L HA 0.255 4.590 4.340 -0.008 0.000 0.281 10 L C 1.001 177.809 176.870 -0.102 0.000 1.228 10 L CA 0.191 54.972 54.840 -0.098 0.000 0.850 10 L CB 0.274 42.269 42.059 -0.107 0.000 1.110 10 L HN 0.513 nan 8.230 nan 0.000 0.496 11 S N 2.772 118.436 115.700 -0.060 0.000 2.576 11 S HA 0.051 4.516 4.470 -0.008 0.000 0.272 11 S C 1.191 175.755 174.600 -0.059 0.000 1.352 11 S CA 0.057 58.226 58.200 -0.052 0.000 1.021 11 S CB 0.346 63.529 63.200 -0.028 0.000 0.887 11 S HN 0.682 nan 8.310 nan 0.000 0.542 12 K N 0.872 121.241 120.400 -0.052 0.000 2.044 12 K HA -0.220 4.095 4.320 -0.008 0.000 0.210 12 K C 1.057 177.644 176.600 -0.020 0.000 1.049 12 K CA 2.198 58.458 56.287 -0.046 0.000 0.927 12 K CB -0.442 32.037 32.500 -0.035 0.000 0.713 12 K HN 0.717 nan 8.250 nan 0.000 0.443 13 D N 0.450 120.845 120.400 -0.008 0.000 2.149 13 D HA -0.113 4.522 4.640 -0.008 0.000 0.201 13 D C 1.739 178.052 176.300 0.021 0.000 0.972 13 D CA 1.079 55.085 54.000 0.010 0.000 0.835 13 D CB -0.048 40.758 40.800 0.009 0.000 0.966 13 D HN 0.406 nan 8.370 nan 0.000 0.476 14 E N 0.435 120.643 120.200 0.014 0.000 2.152 14 E HA -0.039 4.306 4.350 -0.008 0.000 0.192 14 E C 2.030 178.663 176.600 0.055 0.000 0.983 14 E CA 0.716 57.133 56.400 0.029 0.000 0.818 14 E CB 0.069 29.780 29.700 0.019 0.000 0.758 14 E HN 0.167 nan 8.360 nan 0.000 0.467 15 A N 1.407 124.243 122.820 0.027 0.000 1.897 15 A HA -0.032 4.283 4.320 -0.008 0.000 0.215 15 A C 2.364 180.040 177.584 0.154 0.000 1.181 15 A CA 1.438 53.517 52.037 0.071 0.000 0.620 15 A CB -0.468 18.443 19.000 -0.149 0.000 0.821 15 A HN 0.277 nan 8.150 nan 0.000 0.443 16 A N -0.401 122.471 122.820 0.087 0.000 1.933 16 A HA 0.138 4.453 4.320 -0.008 0.000 0.218 16 A C 2.369 180.019 177.584 0.109 0.000 1.175 16 A CA 1.831 53.926 52.037 0.097 0.000 0.628 16 A CB -1.306 17.732 19.000 0.063 0.000 0.814 16 A HN 0.710 nan 8.150 nan 0.000 0.444 17 G N -0.597 108.256 108.800 0.089 0.000 2.422 17 G HA2 -0.137 3.818 3.960 -0.008 0.000 0.218 17 G HA3 -0.137 3.818 3.960 -0.008 0.000 0.218 17 G C 1.447 176.406 174.900 0.098 0.000 1.140 17 G CA 0.883 46.033 45.100 0.083 0.000 0.775 17 G HN 0.384 nan 8.290 nan 0.000 0.545 18 L N 0.211 121.508 121.223 0.124 0.000 2.109 18 L HA 0.180 4.515 4.340 -0.008 0.000 0.207 18 L C 2.545 179.494 176.870 0.131 0.000 1.086 18 L CA 1.255 56.173 54.840 0.129 0.000 0.760 18 L CB -0.380 41.786 42.059 0.178 0.000 0.910 18 L HN 0.240 nan 8.230 nan 0.000 0.437 19 L N -0.832 120.491 121.223 0.167 0.000 2.375 19 L HA 0.018 4.353 4.340 -0.008 0.000 0.215 19 L C 2.739 179.755 176.870 0.243 0.000 1.108 19 L CA 0.539 55.500 54.840 0.203 0.000 0.830 19 L CB -0.649 41.521 42.059 0.186 0.000 0.959 19 L HN 0.181 nan 8.230 nan 0.000 0.457 20 A N 1.373 124.300 122.820 0.177 0.000 1.917 20 A HA -0.154 4.161 4.320 -0.008 0.000 0.219 20 A C -0.048 177.606 177.584 0.117 0.000 1.182 20 A CA 1.784 53.911 52.037 0.150 0.000 0.633 20 A CB -1.742 17.321 19.000 0.104 0.000 0.819 20 A HN 0.288 nan 8.150 nan 0.000 0.448 21 P HA -0.049 nan 4.420 nan 0.000 0.222 21 P C 1.297 178.626 177.300 0.047 0.000 1.147 21 P CA 0.847 63.984 63.100 0.061 0.000 0.790 21 P CB -0.324 31.407 31.700 0.052 0.000 0.780 22 C N -1.189 118.167 119.300 0.093 0.000 2.413 22 C HA 0.099 4.554 4.460 -0.008 0.000 0.276 22 C C 1.343 176.312 174.990 -0.035 0.000 1.248 22 C CA 0.579 59.632 59.018 0.059 0.000 1.742 22 C CB -0.812 27.031 27.740 0.171 0.000 2.017 22 C HN 0.128 nan 8.230 nan 0.000 0.481 23 V N -0.915 118.981 119.914 -0.030 0.000 2.950 23 V HA 0.605 4.720 4.120 -0.008 0.000 0.295 23 V C -0.740 175.314 176.094 -0.067 0.000 1.297 23 V CA -0.143 62.093 62.300 -0.106 0.000 0.962 23 V CB 1.631 33.310 31.823 -0.240 0.000 1.081 23 V HN 0.188 nan 8.190 nan 0.000 0.432 24 A N 7.285 130.027 122.820 -0.131 0.000 3.029 24 A HA 0.590 4.905 4.320 -0.008 0.000 0.251 24 A C -0.234 177.285 177.584 -0.107 0.000 1.749 24 A CA 0.262 52.235 52.037 -0.107 0.000 1.386 24 A CB -0.978 17.927 19.000 -0.158 0.000 1.043 24 A HN 0.799 nan 8.150 nan 0.000 0.638 25 L N 0.543 121.738 121.223 -0.048 0.000 2.529 25 L HA 0.271 4.606 4.340 -0.008 0.000 0.258 25 L C -1.993 174.960 176.870 0.138 0.000 1.032 25 L CA -1.535 53.289 54.840 -0.026 0.000 0.899 25 L CB 2.266 44.220 42.059 -0.176 0.000 1.174 25 L HN 0.186 nan 8.230 nan 0.000 0.458 26 P HA -0.198 nan 4.420 nan 0.000 0.217 26 P C 1.526 178.923 177.300 0.161 0.000 1.148 26 P CA 1.258 64.434 63.100 0.126 0.000 0.828 26 P CB 0.392 32.136 31.700 0.073 0.000 0.783 27 A N -1.604 121.316 122.820 0.166 0.000 1.933 27 A HA -0.191 4.124 4.320 -0.008 0.000 0.218 27 A C 2.172 179.911 177.584 0.258 0.000 1.175 27 A CA 1.364 53.508 52.037 0.179 0.000 0.628 27 A CB -1.832 17.268 19.000 0.166 0.000 0.814 27 A HN 0.263 nan 8.150 nan 0.000 0.444 28 W N 0.647 122.056 121.300 0.180 0.000 2.354 28 W HA -0.079 4.576 4.660 -0.009 0.000 0.315 28 W C 2.258 178.878 176.519 0.168 0.000 1.206 28 W CA 2.285 59.771 57.345 0.235 0.000 1.290 28 W CB -0.692 29.002 29.460 0.389 0.000 1.152 28 W HN 0.239 nan 8.180 nan 0.000 0.489 29 G N -0.092 108.836 108.800 0.215 0.000 2.440 29 G HA2 -0.302 3.654 3.960 -0.008 0.000 0.218 29 G HA3 -0.302 3.654 3.960 -0.008 0.000 0.218 29 G C 1.294 176.176 174.900 -0.031 0.000 1.154 29 G CA 1.201 46.293 45.100 -0.013 0.000 0.767 29 G HN 0.429 nan 8.290 nan 0.000 0.552 30 E N -0.206 120.017 120.200 0.039 0.000 2.110 30 E HA -0.101 4.244 4.350 -0.008 0.000 0.193 30 E C 2.781 179.379 176.600 -0.003 0.000 0.988 30 E CA 1.448 57.863 56.400 0.026 0.000 0.804 30 E CB -0.157 29.572 29.700 0.047 0.000 0.745 30 E HN 0.349 nan 8.360 nan 0.000 0.458 31 T N 1.570 116.114 114.554 -0.017 0.000 2.674 31 T HA -0.137 4.208 4.350 -0.008 0.000 0.265 31 T C 1.745 176.422 174.700 -0.038 0.000 1.039 31 T CA 0.719 62.802 62.100 -0.029 0.000 1.150 31 T CB -0.117 68.737 68.868 -0.023 0.000 0.864 31 T HN 0.025 nan 8.240 nan 0.000 0.427 32 L N 1.032 122.183 121.223 -0.120 0.000 2.017 32 L HA -0.056 4.279 4.340 -0.008 0.000 0.208 32 L C 2.727 179.719 176.870 0.203 0.000 1.073 32 L CA 1.458 56.314 54.840 0.026 0.000 0.745 32 L CB -1.541 40.362 42.059 -0.261 0.000 0.894 32 L HN 0.184 nan 8.230 nan 0.000 0.432 33 V N 0.219 120.185 119.914 0.087 0.000 2.392 33 V HA -0.248 3.868 4.120 -0.008 0.000 0.249 33 V C 2.665 178.737 176.094 -0.038 0.000 1.059 33 V CA 1.775 64.097 62.300 0.036 0.000 1.051 33 V CB -0.700 31.125 31.823 0.003 0.000 0.658 33 V HN 0.637 nan 8.190 nan 0.000 0.455 34 S N -0.704 114.976 115.700 -0.034 0.000 2.481 34 S HA 0.034 4.499 4.470 -0.008 0.000 0.231 34 S C 1.550 176.080 174.600 -0.118 0.000 0.996 34 S CA 0.876 59.036 58.200 -0.067 0.000 0.942 34 S CB -0.359 62.816 63.200 -0.042 0.000 0.768 34 S HN 0.549 nan 8.310 nan 0.000 0.520 35 L N 0.660 121.793 121.223 -0.149 0.000 2.628 35 L HA 0.322 4.658 4.340 -0.008 0.000 0.229 35 L C 0.896 177.324 176.870 -0.736 0.000 1.137 35 L CA -0.336 54.307 54.840 -0.329 0.000 0.909 35 L CB 0.030 41.960 42.059 -0.214 0.000 1.137 35 L HN 0.105 nan 8.230 nan 0.000 0.470 36 R N 1.414 121.597 120.500 -0.528 0.000 2.641 36 R HA 0.212 4.548 4.340 -0.008 0.000 0.269 36 R C -2.045 174.053 176.300 -0.336 0.000 1.074 36 R CA -1.408 54.397 56.100 -0.492 0.000 1.133 36 R CB -0.114 30.030 30.300 -0.261 0.000 1.029 36 R HN -0.086 nan 8.270 nan 0.000 0.488 37 P HA 0.150 nan 4.420 nan 0.000 0.284 37 P C -0.997 176.169 177.300 -0.223 0.000 1.253 37 P CA -0.194 62.804 63.100 -0.171 0.000 0.800 37 P CB 0.546 32.204 31.700 -0.070 0.000 0.961 38 F N 0.794 120.775 119.950 0.052 0.000 2.384 38 F HA 0.350 4.872 4.527 -0.008 0.000 0.338 38 F C 1.834 177.665 175.800 0.052 0.000 1.103 38 F CA -0.250 57.786 58.000 0.060 0.000 1.157 38 F CB 0.811 39.867 39.000 0.095 0.000 1.167 38 F HN 0.407 nan 8.300 nan 0.000 0.529 39 A N 2.038 124.988 122.820 0.216 0.000 1.969 39 A HA 0.092 4.407 4.320 -0.008 0.000 0.218 39 A C 0.720 178.388 177.584 0.140 0.000 1.169 39 A CA 1.511 53.629 52.037 0.136 0.000 0.635 39 A CB -0.453 18.610 19.000 0.106 0.000 0.810 39 A HN 0.726 nan 8.150 nan 0.000 0.445 40 S N -3.523 112.282 115.700 0.176 0.000 2.611 40 S HA 0.476 4.941 4.470 -0.008 0.000 0.268 40 S C 0.166 174.830 174.600 0.107 0.000 1.156 40 S CA -0.088 58.191 58.200 0.133 0.000 0.817 40 S CB 0.997 64.272 63.200 0.125 0.000 1.122 40 S HN 0.294 nan 8.310 nan 0.000 0.466 41 R N 0.054 120.592 120.500 0.062 0.000 2.096 41 R HA -0.143 4.192 4.340 -0.008 0.000 0.235 41 R C 2.146 178.441 176.300 -0.008 0.000 1.127 41 R CA 1.780 57.874 56.100 -0.010 0.000 0.968 41 R CB -0.664 29.630 30.300 -0.010 0.000 0.861 41 R HN 0.859 nan 8.270 nan 0.000 0.440 42 H N 0.031 119.085 119.070 -0.027 0.000 2.319 42 H HA -0.123 4.428 4.556 -0.009 0.000 0.299 42 H C 1.608 176.925 175.328 -0.018 0.000 1.092 42 H CA 1.974 58.010 56.048 -0.021 0.000 1.302 42 H CB 0.047 29.807 29.762 -0.003 0.000 1.373 42 H HN 0.367 nan 8.280 nan 0.000 0.497 43 A N 1.252 124.110 122.820 0.064 0.000 1.930 43 A HA -0.118 4.197 4.320 -0.008 0.000 0.217 43 A C 2.550 180.112 177.584 -0.036 0.000 1.175 43 A CA 1.297 53.370 52.037 0.060 0.000 0.627 43 A CB -0.771 18.352 19.000 0.205 0.000 0.815 43 A HN 0.444 nan 8.150 nan 0.000 0.443 44 L N -0.089 121.013 121.223 -0.201 0.000 2.017 44 L HA -0.107 4.228 4.340 -0.008 0.000 0.208 44 L C 2.211 178.824 176.870 -0.428 0.000 1.073 44 L CA 1.778 56.207 54.840 -0.685 0.000 0.745 44 L CB -0.550 41.020 42.059 -0.816 0.000 0.894 44 L HN 0.389 nan 8.230 nan 0.000 0.432 45 L N -1.025 120.029 121.223 -0.282 0.000 2.093 45 L HA -0.183 4.153 4.340 -0.008 0.000 0.208 45 L C 2.638 179.404 176.870 -0.173 0.000 1.085 45 L CA 1.220 55.941 54.840 -0.200 0.000 0.755 45 L CB -0.572 41.388 42.059 -0.165 0.000 0.904 45 L HN 0.360 nan 8.230 nan 0.000 0.435 46 Q N -0.182 119.487 119.800 -0.219 0.000 2.119 46 Q HA -0.139 4.196 4.340 -0.008 0.000 0.201 46 Q C 2.136 178.083 176.000 -0.088 0.000 0.972 46 Q CA 2.007 57.706 55.803 -0.173 0.000 0.847 46 Q CB -0.218 28.383 28.738 -0.228 0.000 0.903 46 Q HN 0.341 nan 8.270 nan 0.000 0.433 47 T N 0.052 114.570 114.554 -0.061 0.000 2.746 47 T HA -0.128 4.217 4.350 -0.008 0.000 0.267 47 T C 1.690 176.374 174.700 -0.027 0.000 1.039 47 T CA 1.240 63.343 62.100 0.005 0.000 1.142 47 T CB -0.476 68.484 68.868 0.153 0.000 0.866 47 T HN 0.434 nan 8.240 nan 0.000 0.444 48 A N 1.717 124.496 122.820 -0.067 0.000 1.902 48 A HA -0.102 4.213 4.320 -0.008 0.000 0.217 48 A C 2.381 180.056 177.584 0.153 0.000 1.181 48 A CA 1.385 53.455 52.037 0.055 0.000 0.623 48 A CB -0.463 18.597 19.000 0.099 0.000 0.818 48 A HN 0.405 nan 8.150 nan 0.000 0.443 49 R N -0.362 120.143 120.500 0.009 0.000 2.081 49 R HA -0.125 4.210 4.340 -0.008 0.000 0.235 49 R C 2.118 178.362 176.300 -0.093 0.000 1.131 49 R CA 1.678 57.739 56.100 -0.066 0.000 0.960 49 R CB -0.318 29.933 30.300 -0.082 0.000 0.856 49 R HN 0.670 nan 8.270 nan 0.000 0.436 50 E N 0.285 120.451 120.200 -0.057 0.000 2.153 50 E HA -0.142 4.203 4.350 -0.008 0.000 0.194 50 E C 1.870 178.439 176.600 -0.052 0.000 0.988 50 E CA 1.054 57.422 56.400 -0.053 0.000 0.811 50 E CB -0.041 29.643 29.700 -0.026 0.000 0.746 50 E HN 0.368 nan 8.360 nan 0.000 0.466 51 A N 1.352 124.166 122.820 -0.009 0.000 2.121 51 A HA -0.111 4.204 4.320 -0.008 0.000 0.218 51 A C 2.057 179.619 177.584 -0.037 0.000 1.154 51 A CA 0.997 53.063 52.037 0.049 0.000 0.679 51 A CB -0.515 18.529 19.000 0.073 0.000 0.795 51 A HN 0.332 nan 8.150 nan 0.000 0.458 52 M N -2.760 116.628 119.600 -0.353 0.000 2.419 52 M HA 0.547 5.022 4.480 -0.008 0.000 0.252 52 M C 1.479 177.303 176.300 -0.794 0.000 1.143 52 M CA 0.628 55.185 55.300 -1.239 0.000 0.985 52 M CB 0.140 31.560 32.600 -1.966 0.000 1.489 52 M HN 0.117 nan 8.290 nan 0.000 0.484 53 A N 1.858 124.468 122.820 -0.349 0.000 1.930 53 A HA -0.038 4.277 4.320 -0.008 0.000 0.217 53 A C 1.647 179.179 177.584 -0.086 0.000 1.175 53 A CA 1.349 53.279 52.037 -0.179 0.000 0.627 53 A CB -0.457 18.483 19.000 -0.100 0.000 0.815 53 A HN 0.609 nan 8.150 nan 0.000 0.443 54 N N -1.010 117.669 118.700 -0.036 0.000 2.268 54 N HA 0.023 4.759 4.740 -0.008 0.000 0.204 54 N C -0.838 174.797 175.510 0.208 0.000 1.124 54 N CA -0.199 52.895 53.050 0.074 0.000 0.838 54 N CB -0.040 38.496 38.487 0.082 0.000 0.994 54 N HN 0.470 nan 8.380 nan 0.000 0.489 55 W N 1.793 123.099 121.300 0.010 0.000 2.295 55 W HA 0.286 4.943 4.660 -0.005 0.000 0.335 55 W C 1.201 177.711 176.519 -0.015 0.000 1.351 55 W CA -0.710 56.631 57.345 -0.006 0.000 1.273 55 W CB -0.099 29.342 29.460 -0.032 0.000 1.214 55 W HN -0.048 nan 8.180 nan 0.000 0.563 56 G N 1.106 110.013 108.800 0.179 0.000 3.209 56 G HA2 0.185 4.140 3.960 -0.008 0.000 0.236 56 G HA3 0.185 4.140 3.960 -0.008 0.000 0.236 56 G C 0.369 175.287 174.900 0.030 0.000 1.329 56 G CA -0.416 44.735 45.100 0.086 0.000 1.015 56 G HN 0.430 nan 8.290 nan 0.000 0.571 57 E N -0.703 119.505 120.200 0.014 0.000 2.110 57 E HA -0.151 4.194 4.350 -0.008 0.000 0.193 57 E C 1.549 178.134 176.600 -0.026 0.000 0.988 57 E CA 1.426 57.823 56.400 -0.005 0.000 0.804 57 E CB 0.076 29.779 29.700 0.005 0.000 0.745 57 E HN 0.381 nan 8.360 nan 0.000 0.458 58 D N 0.366 120.752 120.400 -0.023 0.000 2.117 58 D HA -0.144 4.491 4.640 -0.008 0.000 0.197 58 D C 1.751 177.997 176.300 -0.090 0.000 0.987 58 D CA 1.022 54.998 54.000 -0.039 0.000 0.829 58 D CB -0.100 40.688 40.800 -0.021 0.000 0.961 58 D HN 0.186 nan 8.370 nan 0.000 0.460 59 E N 0.467 120.588 120.200 -0.133 0.000 2.107 59 E HA -0.029 4.316 4.350 -0.008 0.000 0.191 59 E C 2.132 178.541 176.600 -0.318 0.000 0.982 59 E CA 0.015 56.239 56.400 -0.294 0.000 0.809 59 E CB -0.219 29.186 29.700 -0.491 0.000 0.756 59 E HN 0.197 nan 8.360 nan 0.000 0.459 60 L N 0.886 121.985 121.223 -0.206 0.000 1.989 60 L HA -0.251 4.084 4.340 -0.008 0.000 0.211 60 L C 1.625 178.420 176.870 -0.125 0.000 1.071 60 L CA 1.495 56.238 54.840 -0.161 0.000 0.749 60 L CB -0.281 41.728 42.059 -0.084 0.000 0.890 60 L HN 0.210 nan 8.230 nan 0.000 0.431 61 N N 0.236 118.885 118.700 -0.086 0.000 2.104 61 N HA -0.166 4.569 4.740 -0.008 0.000 0.190 61 N C 1.732 177.197 175.510 -0.074 0.000 1.024 61 N CA 1.567 54.584 53.050 -0.056 0.000 0.853 61 N CB -0.359 38.109 38.487 -0.032 0.000 1.008 61 N HN 0.437 nan 8.380 nan 0.000 0.424 62 A N 0.777 123.533 122.820 -0.107 0.000 1.898 62 A HA 0.090 4.405 4.320 -0.008 0.000 0.216 62 A C 2.314 179.817 177.584 -0.135 0.000 1.181 62 A CA 1.798 53.767 52.037 -0.114 0.000 0.620 62 A CB -0.807 18.116 19.000 -0.127 0.000 0.819 62 A HN 0.304 nan 8.150 nan 0.000 0.442 63 A N -0.434 122.278 122.820 -0.180 0.000 2.015 63 A HA 0.043 4.358 4.320 -0.008 0.000 0.219 63 A C 2.006 179.564 177.584 -0.043 0.000 1.163 63 A CA 1.210 53.150 52.037 -0.161 0.000 0.646 63 A CB -0.546 18.307 19.000 -0.245 0.000 0.806 63 A HN 0.465 nan 8.150 nan 0.000 0.448 64 L N 0.785 121.987 121.223 -0.036 0.000 2.456 64 L HA -0.138 4.197 4.340 -0.008 0.000 0.224 64 L C 2.718 179.563 176.870 -0.042 0.000 1.148 64 L CA 1.057 55.903 54.840 0.010 0.000 0.825 64 L CB -0.357 41.695 42.059 -0.012 0.000 0.937 64 L HN 0.621 nan 8.230 nan 0.000 0.450 65 S N -0.171 115.471 115.700 -0.098 0.000 2.442 65 S HA -0.106 4.359 4.470 -0.008 0.000 0.236 65 S C 1.507 175.935 174.600 -0.286 0.000 1.007 65 S CA 0.825 58.941 58.200 -0.140 0.000 0.965 65 S CB -0.149 62.978 63.200 -0.122 0.000 0.773 65 S HN 0.349 nan 8.310 nan 0.000 0.504 66 A N 0.624 123.207 122.820 -0.395 0.000 2.594 66 A HA 0.390 4.705 4.320 -0.008 0.000 0.287 66 A C -0.155 177.025 177.584 -0.673 0.000 1.227 66 A CA -0.561 50.997 52.037 -0.799 0.000 0.952 66 A CB 0.095 18.672 19.000 -0.705 0.000 1.161 66 A HN 0.551 nan 8.150 nan 0.000 0.524 67 H N 0.997 119.943 119.070 -0.207 0.000 2.887 67 H HA 0.314 4.866 4.556 -0.006 0.000 0.300 67 H C -2.801 172.495 175.328 -0.053 0.000 1.038 67 H CA -1.667 54.321 56.048 -0.100 0.000 1.352 67 H CB 1.204 30.897 29.762 -0.115 0.000 1.473 67 H HN 0.221 nan 8.280 nan 0.000 0.503 68 P HA 0.111 nan 4.420 nan 0.000 0.272 68 P C 0.251 177.593 177.300 0.070 0.000 1.230 68 P CA -0.378 62.771 63.100 0.081 0.000 0.788 68 P CB 1.157 32.912 31.700 0.092 0.000 0.949 69 R N 1.278 121.815 120.500 0.061 0.000 2.679 69 R HA 0.156 4.491 4.340 -0.008 0.000 0.268 69 R C 0.342 176.680 176.300 0.062 0.000 1.044 69 R CA -0.479 55.658 56.100 0.063 0.000 1.105 69 R CB -0.034 30.304 30.300 0.065 0.000 0.989 69 R HN 0.395 nan 8.270 nan 0.000 0.447 70 I N 2.299 122.915 120.570 0.078 0.000 2.683 70 I HA -0.054 4.112 4.170 -0.008 0.000 0.286 70 I C 1.625 177.776 176.117 0.056 0.000 1.175 70 I CA 1.232 62.576 61.300 0.073 0.000 1.429 70 I CB 0.087 38.157 38.000 0.116 0.000 1.371 70 I HN 1.041 nan 8.210 nan 0.000 0.569 71 G N 5.657 114.482 108.800 0.041 0.000 2.217 71 G HA2 -0.240 3.716 3.960 -0.008 0.000 0.246 71 G HA3 -0.240 3.716 3.960 -0.008 0.000 0.246 71 G C 0.333 175.249 174.900 0.027 0.000 0.990 71 G CA -0.285 44.833 45.100 0.030 0.000 0.627 71 G HN 0.638 nan 8.290 nan 0.000 0.522 72 E N 1.581 121.801 120.200 0.033 0.000 2.490 72 E HA 0.499 4.844 4.350 -0.008 0.000 0.232 72 E C 0.589 177.208 176.600 0.032 0.000 1.091 72 E CA 0.253 56.672 56.400 0.031 0.000 1.050 72 E CB 0.385 30.107 29.700 0.036 0.000 1.342 72 E HN 0.590 nan 8.360 nan 0.000 0.454 73 K N 3.176 123.591 120.400 0.025 0.000 2.382 73 K HA 0.134 4.449 4.320 -0.008 0.000 0.286 73 K C -2.115 174.494 176.600 0.016 0.000 1.062 73 K CA -1.069 55.230 56.287 0.021 0.000 1.000 73 K CB -0.937 31.571 32.500 0.014 0.000 0.954 73 K HN 0.183 nan 8.250 nan 0.000 0.470 74 P HA 0.175 nan 4.420 nan 0.000 0.272 74 P C 0.432 177.726 177.300 -0.010 0.000 1.230 74 P CA 0.147 63.252 63.100 0.007 0.000 0.788 74 P CB 1.285 32.990 31.700 0.008 0.000 0.949 75 T N -3.234 111.311 114.554 -0.015 0.000 2.985 75 T HA 0.255 4.600 4.350 -0.008 0.000 0.254 75 T C 1.090 175.771 174.700 -0.033 0.000 1.021 75 T CA 0.117 62.205 62.100 -0.019 0.000 0.957 75 T CB -0.509 68.353 68.868 -0.010 0.000 1.047 75 T HN 0.499 nan 8.240 nan 0.000 0.511 76 G N 1.547 110.319 108.800 -0.046 0.000 2.699 76 G HA2 0.343 4.298 3.960 -0.008 0.000 0.246 76 G HA3 0.343 4.298 3.960 -0.008 0.000 0.246 76 G C 0.944 175.796 174.900 -0.081 0.000 1.219 76 G CA 0.060 45.123 45.100 -0.062 0.000 0.866 76 G HN 0.424 nan 8.290 nan 0.000 0.572 77 S N -0.827 114.829 115.700 -0.073 0.000 2.593 77 S HA 0.050 4.515 4.470 -0.008 0.000 0.217 77 S C 0.889 175.427 174.600 -0.103 0.000 0.966 77 S CA 0.004 58.162 58.200 -0.071 0.000 0.914 77 S CB -0.128 63.045 63.200 -0.044 0.000 0.776 77 S HN 0.655 nan 8.310 nan 0.000 0.523 78 Q N 0.725 120.428 119.800 -0.161 0.000 2.333 78 Q HA 0.287 4.622 4.340 -0.008 0.000 0.299 78 Q C 1.490 177.331 176.000 -0.265 0.000 1.067 78 Q CA 0.189 55.845 55.803 -0.245 0.000 0.943 78 Q CB 0.389 28.852 28.738 -0.457 0.000 1.233 78 Q HN 0.481 nan 8.270 nan 0.000 0.401 79 A N 3.323 126.047 122.820 -0.160 0.000 1.908 79 A HA -0.252 4.063 4.320 -0.008 0.000 0.218 79 A C 1.756 179.286 177.584 -0.088 0.000 1.181 79 A CA 2.028 54.016 52.037 -0.082 0.000 0.627 79 A CB -0.846 18.150 19.000 -0.007 0.000 0.818 79 A HN 0.986 nan 8.150 nan 0.000 0.445 80 H N -1.663 117.372 119.070 -0.057 0.000 2.495 80 H HA 0.222 4.773 4.556 -0.008 0.000 0.287 80 H C 2.011 177.299 175.328 -0.067 0.000 1.033 80 H CA 1.162 57.154 56.048 -0.092 0.000 1.307 80 H CB -0.432 29.238 29.762 -0.153 0.000 1.401 80 H HN 0.411 nan 8.280 nan 0.000 0.555 81 A N 1.880 124.458 122.820 -0.404 0.000 1.897 81 A HA 0.128 4.443 4.320 -0.008 0.000 0.215 81 A C 2.769 180.298 177.584 -0.092 0.000 1.181 81 A CA 1.451 53.364 52.037 -0.207 0.000 0.620 81 A CB -0.920 17.920 19.000 -0.267 0.000 0.821 81 A HN 0.551 nan 8.150 nan 0.000 0.443 82 A N -0.114 122.648 122.820 -0.097 0.000 1.902 82 A HA -0.062 4.253 4.320 -0.008 0.000 0.217 82 A C 2.169 179.739 177.584 -0.024 0.000 1.181 82 A CA 1.549 53.556 52.037 -0.050 0.000 0.623 82 A CB -0.651 18.321 19.000 -0.047 0.000 0.818 82 A HN 0.462 nan 8.150 nan 0.000 0.443 83 L N -0.868 120.345 121.223 -0.017 0.000 2.046 83 L HA -0.154 4.181 4.340 -0.008 0.000 0.208 83 L C 2.912 179.793 176.870 0.018 0.000 1.077 83 L CA 1.489 56.332 54.840 0.005 0.000 0.747 83 L CB -0.430 41.637 42.059 0.012 0.000 0.896 83 L HN 0.480 nan 8.230 nan 0.000 0.432 84 S N -0.265 115.450 115.700 0.025 0.000 2.368 84 S HA -0.168 4.297 4.470 -0.008 0.000 0.225 84 S C 2.159 176.774 174.600 0.026 0.000 1.030 84 S CA 1.163 59.389 58.200 0.043 0.000 0.999 84 S CB -0.071 63.167 63.200 0.064 0.000 0.844 84 S HN 0.305 nan 8.310 nan 0.000 0.459 85 R N 0.158 120.664 120.500 0.010 0.000 2.081 85 R HA -0.104 4.231 4.340 -0.008 0.000 0.235 85 R C 2.960 179.264 176.300 0.006 0.000 1.131 85 R CA 1.781 57.885 56.100 0.006 0.000 0.960 85 R CB -0.874 29.424 30.300 -0.004 0.000 0.856 85 R HN 0.651 nan 8.270 nan 0.000 0.436 86 Q N 1.367 121.170 119.800 0.005 0.000 2.079 86 Q HA -0.168 4.167 4.340 -0.008 0.000 0.200 86 Q C 1.805 177.810 176.000 0.008 0.000 0.974 86 Q CA 1.768 57.574 55.803 0.005 0.000 0.840 86 Q CB -0.493 28.247 28.738 0.003 0.000 0.898 86 Q HN 0.573 nan 8.270 nan 0.000 0.430 87 E N 0.196 120.403 120.200 0.012 0.000 2.204 87 E HA -0.096 4.249 4.350 -0.008 0.000 0.194 87 E C 1.916 178.523 176.600 0.011 0.000 0.989 87 E CA 0.985 57.393 56.400 0.012 0.000 0.824 87 E CB 0.178 29.890 29.700 0.020 0.000 0.756 87 E HN 0.696 nan 8.360 nan 0.000 0.477 88 Q N 0.097 119.906 119.800 0.015 0.000 2.280 88 Q HA 0.035 4.370 4.340 -0.008 0.000 0.202 88 Q C 1.631 177.638 176.000 0.012 0.000 0.903 88 Q CA 0.208 56.021 55.803 0.016 0.000 0.948 88 Q CB 0.495 29.246 28.738 0.022 0.000 1.058 88 Q HN 0.193 nan 8.270 nan 0.000 0.493 89 S N -1.006 114.699 115.700 0.009 0.000 2.469 89 S HA -0.073 4.392 4.470 -0.008 0.000 0.238 89 S C 1.697 176.301 174.600 0.007 0.000 0.998 89 S CA 0.961 59.165 58.200 0.007 0.000 0.957 89 S CB 0.054 63.257 63.200 0.005 0.000 0.764 89 S HN 0.110 nan 8.310 nan 0.000 0.514 90 S N 0.734 116.439 115.700 0.007 0.000 2.593 90 S HA 0.267 4.733 4.470 -0.008 0.000 0.217 90 S C 0.313 174.919 174.600 0.009 0.000 0.966 90 S CA -0.224 57.980 58.200 0.007 0.000 0.914 90 S CB 0.073 63.276 63.200 0.006 0.000 0.776 90 S HN 0.388 nan 8.310 nan 0.000 0.523 91 V N 3.457 123.377 119.914 0.011 0.000 2.427 91 V HA 0.153 4.269 4.120 -0.008 0.000 0.268 91 V C 0.092 176.192 176.094 0.010 0.000 1.046 91 V CA -0.758 61.549 62.300 0.012 0.000 0.970 91 V CB 0.805 32.638 31.823 0.017 0.000 1.001 91 V HN 0.181 nan 8.190 nan 0.000 0.476 92 D N 3.865 124.270 120.400 0.008 0.000 2.359 92 D HA 0.094 4.729 4.640 -0.008 0.000 0.250 92 D C 1.191 177.495 176.300 0.006 0.000 1.264 92 D CA 0.293 54.297 54.000 0.006 0.000 0.911 92 D CB 1.115 41.918 40.800 0.004 0.000 1.056 92 D HN 0.489 nan 8.370 nan 0.000 0.499 93 S N 2.823 118.527 115.700 0.006 0.000 2.481 93 S HA -0.105 4.360 4.470 -0.008 0.000 0.231 93 S C 1.281 175.884 174.600 0.005 0.000 0.996 93 S CA 0.534 58.737 58.200 0.007 0.000 0.942 93 S CB 0.085 63.289 63.200 0.007 0.000 0.768 93 S HN 0.505 nan 8.310 nan 0.000 0.520 94 E N 1.391 121.593 120.200 0.004 0.000 2.478 94 E HA 0.124 4.469 4.350 -0.008 0.000 0.194 94 E C 0.432 177.033 176.600 0.002 0.000 1.045 94 E CA -0.075 56.326 56.400 0.003 0.000 0.868 94 E CB 0.029 29.731 29.700 0.002 0.000 0.885 94 E HN 0.181 nan 8.360 nan 0.000 0.505 95 N N 1.628 120.329 118.700 0.002 0.000 2.415 95 N HA -0.035 4.700 4.740 -0.008 0.000 0.250 95 N C 0.391 175.901 175.510 0.001 0.000 1.127 95 N CA 0.205 53.256 53.050 0.001 0.000 0.945 95 N CB 0.595 39.083 38.487 0.001 0.000 1.196 95 N HN -0.010 nan 8.380 nan 0.000 0.499 96 E N 2.613 122.813 120.200 0.000 0.000 2.150 96 E HA -0.146 4.199 4.350 -0.008 0.000 0.193 96 E C 1.478 178.077 176.600 -0.002 0.000 0.985 96 E CA 0.491 56.891 56.400 -0.000 0.000 0.814 96 E CB 0.153 29.853 29.700 -0.000 0.000 0.752 96 E HN 0.566 nan 8.360 nan 0.000 0.466 97 R N 1.102 121.601 120.500 -0.003 0.000 2.073 97 R HA -0.126 4.209 4.340 -0.008 0.000 0.234 97 R C 2.378 178.675 176.300 -0.006 0.000 1.134 97 R CA 0.875 56.973 56.100 -0.004 0.000 0.952 97 R CB -0.666 29.631 30.300 -0.005 0.000 0.850 97 R HN 0.196 nan 8.270 nan 0.000 0.433 98 L N 1.048 122.268 121.223 -0.004 0.000 2.046 98 L HA -0.068 4.267 4.340 -0.008 0.000 0.208 98 L C 2.407 179.274 176.870 -0.004 0.000 1.077 98 L CA 2.235 57.072 54.840 -0.005 0.000 0.747 98 L CB -0.819 41.239 42.059 -0.002 0.000 0.896 98 L HN 0.230 nan 8.230 nan 0.000 0.432 99 A N -0.905 121.914 122.820 -0.001 0.000 1.883 99 A HA -0.310 4.005 4.320 -0.008 0.000 0.217 99 A C 2.282 179.865 177.584 -0.001 0.000 1.186 99 A CA 1.939 53.976 52.037 0.001 0.000 0.624 99 A CB -0.798 18.204 19.000 0.003 0.000 0.822 99 A HN 0.611 nan 8.150 nan 0.000 0.444 100 Q N -0.186 119.613 119.800 -0.003 0.000 2.084 100 Q HA -0.022 4.313 4.340 -0.008 0.000 0.202 100 Q C 2.001 177.995 176.000 -0.010 0.000 0.978 100 Q CA 2.255 58.056 55.803 -0.005 0.000 0.844 100 Q CB -0.577 28.158 28.738 -0.005 0.000 0.898 100 Q HN 0.541 nan 8.270 nan 0.000 0.426 101 A N 0.099 122.911 122.820 -0.014 0.000 1.933 101 A HA -0.103 4.213 4.320 -0.008 0.000 0.218 101 A C 2.091 179.655 177.584 -0.033 0.000 1.175 101 A CA 1.349 53.372 52.037 -0.023 0.000 0.628 101 A CB -0.669 18.317 19.000 -0.024 0.000 0.814 101 A HN 0.464 nan 8.150 nan 0.000 0.444 102 L N -1.229 119.978 121.223 -0.026 0.000 2.072 102 L HA -0.135 4.201 4.340 -0.008 0.000 0.205 102 L C 2.878 179.736 176.870 -0.020 0.000 1.079 102 L CA 1.120 55.942 54.840 -0.030 0.000 0.752 102 L CB -0.404 41.650 42.059 -0.008 0.000 0.906 102 L HN 0.341 nan 8.230 nan 0.000 0.436 103 R N 0.048 120.544 120.500 -0.006 0.000 2.073 103 R HA -0.172 4.163 4.340 -0.008 0.000 0.234 103 R C 2.558 178.858 176.300 0.001 0.000 1.134 103 R CA 1.749 57.851 56.100 0.003 0.000 0.952 103 R CB -0.627 29.677 30.300 0.006 0.000 0.850 103 R HN 0.448 nan 8.270 nan 0.000 0.433 104 E N 0.686 120.881 120.200 -0.008 0.000 2.077 104 E HA -0.095 4.250 4.350 -0.008 0.000 0.193 104 E C 2.065 178.656 176.600 -0.014 0.000 0.989 104 E CA 1.339 57.733 56.400 -0.009 0.000 0.800 104 E CB -1.183 28.509 29.700 -0.014 0.000 0.746 104 E HN 0.580 nan 8.360 nan 0.000 0.452 105 G N 0.763 109.541 108.800 -0.036 0.000 2.421 105 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.216 105 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.216 105 G C 1.768 176.641 174.900 -0.044 0.000 1.171 105 G CA 0.928 45.988 45.100 -0.067 0.000 0.775 105 G HN 0.457 nan 8.290 nan 0.000 0.543 106 N N 1.296 119.977 118.700 -0.032 0.000 2.104 106 N HA -0.126 4.609 4.740 -0.008 0.000 0.190 106 N C 2.545 178.118 175.510 0.105 0.000 1.024 106 N CA 1.404 54.477 53.050 0.037 0.000 0.853 106 N CB -0.503 38.012 38.487 0.046 0.000 1.008 106 N HN 0.306 nan 8.380 nan 0.000 0.424 107 A N 1.621 124.478 122.820 0.062 0.000 1.877 107 A HA -0.124 4.192 4.320 -0.008 0.000 0.216 107 A C 2.290 179.911 177.584 0.060 0.000 1.186 107 A CA 1.182 53.254 52.037 0.058 0.000 0.620 107 A CB -0.453 18.564 19.000 0.029 0.000 0.822 107 A HN 0.238 nan 8.150 nan 0.000 0.443 108 R N -2.273 118.255 120.500 0.046 0.000 2.081 108 R HA -0.171 4.164 4.340 -0.008 0.000 0.235 108 R C 2.180 178.511 176.300 0.053 0.000 1.131 108 R CA 1.806 57.920 56.100 0.023 0.000 0.960 108 R CB -0.556 29.746 30.300 0.004 0.000 0.856 108 R HN 0.709 nan 8.270 nan 0.000 0.436 109 Y N 1.946 122.257 120.300 0.019 0.000 2.145 109 Y HA -0.206 4.337 4.550 -0.011 0.000 0.286 109 Y C 1.905 177.905 175.900 0.167 0.000 1.145 109 Y CA 1.698 59.884 58.100 0.143 0.000 1.148 109 Y CB -0.011 38.547 38.460 0.163 0.000 0.981 109 Y HN 0.068 nan 8.280 nan 0.000 0.507 110 E N -0.301 120.092 120.200 0.322 0.000 2.150 110 E HA -0.156 4.190 4.350 -0.008 0.000 0.193 110 E C 2.285 178.921 176.600 0.060 0.000 0.985 110 E CA 0.778 57.310 56.400 0.221 0.000 0.814 110 E CB -0.246 29.571 29.700 0.195 0.000 0.752 110 E HN 0.574 nan 8.360 nan 0.000 0.466 111 A N 1.336 124.162 122.820 0.009 0.000 1.930 111 A HA -0.156 4.159 4.320 -0.008 0.000 0.217 111 A C 2.102 179.601 177.584 -0.141 0.000 1.175 111 A CA 1.458 53.465 52.037 -0.050 0.000 0.627 111 A CB -0.223 18.749 19.000 -0.046 0.000 0.815 111 A HN 0.011 nan 8.150 nan 0.000 0.443 112 R N -1.374 118.971 120.500 -0.259 0.000 2.062 112 R HA 0.083 4.418 4.340 -0.008 0.000 0.226 112 R C 1.007 176.911 176.300 -0.659 0.000 1.125 112 R CA 1.765 57.538 56.100 -0.544 0.000 0.966 112 R CB -0.505 29.305 30.300 -0.816 0.000 0.861 112 R HN 0.425 nan 8.270 nan 0.000 0.433 113 F N -1.283 118.496 119.950 -0.285 0.000 2.720 113 F HA 0.410 4.935 4.527 -0.003 0.000 0.301 113 F C 1.350 177.078 175.800 -0.120 0.000 1.103 113 F CA 0.334 58.173 58.000 -0.268 0.000 1.291 113 F CB 0.797 39.477 39.000 -0.534 0.000 1.086 113 F HN 0.287 nan 8.300 nan 0.000 0.592 114 G N 1.597 110.437 108.800 0.067 0.000 2.143 114 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.248 114 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.248 114 G C 0.240 175.211 174.900 0.119 0.000 0.991 114 G CA 0.293 45.438 45.100 0.075 0.000 0.689 114 G HN 0.571 nan 8.290 nan 0.000 0.522 115 R N -1.861 118.761 120.500 0.203 0.000 2.752 115 R HA 0.721 5.057 4.340 -0.008 0.000 0.271 115 R C -0.526 175.984 176.300 0.350 0.000 1.026 115 R CA -0.895 55.338 56.100 0.222 0.000 0.901 115 R CB 1.027 31.438 30.300 0.185 0.000 1.243 115 R HN 0.255 nan 8.270 nan 0.000 0.463 116 V N 1.912 121.956 119.914 0.217 0.000 2.740 116 V HA 0.049 4.164 4.120 -0.008 0.000 0.303 116 V C 0.135 176.278 176.094 0.082 0.000 1.054 116 V CA 0.074 62.476 62.300 0.170 0.000 1.106 116 V CB 0.111 31.979 31.823 0.075 0.000 0.957 116 V HN 0.587 nan 8.190 nan 0.000 0.486 117 F N 6.316 126.073 119.950 -0.322 0.000 2.541 117 F HA 0.398 4.919 4.527 -0.009 0.000 0.378 117 F C -0.255 175.310 175.800 -0.392 0.000 1.068 117 F CA -0.326 57.186 58.000 -0.814 0.000 1.199 117 F CB 0.460 38.921 39.000 -0.899 0.000 1.091 117 F HN 0.370 nan 8.300 nan 0.000 0.555 118 L N 8.849 129.498 121.223 -0.956 0.000 2.322 118 L HA 0.686 5.021 4.340 -0.008 0.000 0.281 118 L C -1.407 174.882 176.870 -0.968 0.000 1.014 118 L CA -0.509 53.866 54.840 -0.775 0.000 0.815 118 L CB 1.305 43.061 42.059 -0.504 0.000 1.247 118 L HN 0.731 nan 8.230 nan 0.000 0.421 119 I N 3.652 123.791 120.570 -0.719 0.000 2.827 119 I HA 0.433 4.598 4.170 -0.008 0.000 0.298 119 I C -0.828 175.124 176.117 -0.276 0.000 1.235 119 I CA -0.890 60.116 61.300 -0.490 0.000 1.021 119 I CB 1.637 39.378 38.000 -0.433 0.000 1.259 119 I HN 0.625 nan 8.210 nan 0.000 0.427 120 R N 5.361 125.748 120.500 -0.188 0.000 2.357 120 R HA 0.270 4.605 4.340 -0.008 0.000 0.330 120 R C 0.229 176.486 176.300 -0.072 0.000 1.102 120 R CA 0.701 56.732 56.100 -0.115 0.000 0.974 120 R CB 0.897 31.145 30.300 -0.087 0.000 1.002 120 R HN 0.845 nan 8.270 nan 0.000 0.463 121 A N 4.784 127.571 122.820 -0.054 0.000 2.021 121 A HA -0.051 4.264 4.320 -0.008 0.000 0.216 121 A C 0.957 178.535 177.584 -0.010 0.000 1.163 121 A CA 0.333 52.356 52.037 -0.023 0.000 0.676 121 A CB -0.042 18.952 19.000 -0.009 0.000 0.818 121 A HN 0.614 nan 8.150 nan 0.000 0.453 122 K N 0.468 120.861 120.400 -0.012 0.000 2.437 122 K HA 0.269 4.584 4.320 -0.008 0.000 0.277 122 K C 1.078 177.674 176.600 -0.006 0.000 1.073 122 K CA 1.087 57.371 56.287 -0.006 0.000 1.105 122 K CB -0.630 31.866 32.500 -0.007 0.000 0.881 122 K HN 0.892 nan 8.250 nan 0.000 0.475 123 G N 3.696 112.495 108.800 -0.002 0.000 2.179 123 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.260 123 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.260 123 G C -0.146 174.755 174.900 0.001 0.000 0.977 123 G CA 0.230 45.330 45.100 -0.001 0.000 0.641 123 G HN 0.595 nan 8.290 nan 0.000 0.533 124 R N 1.119 121.620 120.500 0.003 0.000 2.346 124 R HA 0.547 4.882 4.340 -0.008 0.000 0.311 124 R C 0.940 177.247 176.300 0.011 0.000 0.983 124 R CA 0.251 56.356 56.100 0.008 0.000 0.880 124 R CB 1.388 31.694 30.300 0.010 0.000 1.100 124 R HN 0.464 nan 8.270 nan 0.000 0.453 125 S N 1.114 116.821 115.700 0.011 0.000 2.596 125 S HA 0.073 4.538 4.470 -0.008 0.000 0.260 125 S C 1.467 176.076 174.600 0.016 0.000 1.336 125 S CA -0.226 57.980 58.200 0.011 0.000 0.993 125 S CB 1.307 64.511 63.200 0.008 0.000 0.923 125 S HN 0.743 nan 8.310 nan 0.000 0.567 126 G N 0.631 109.439 108.800 0.014 0.000 2.450 126 G HA2 -0.151 3.804 3.960 -0.008 0.000 0.220 126 G HA3 -0.151 3.804 3.960 -0.008 0.000 0.220 126 G C 1.280 176.186 174.900 0.011 0.000 1.130 126 G CA 0.553 45.661 45.100 0.015 0.000 0.760 126 G HN 0.772 nan 8.290 nan 0.000 0.557 127 E N 0.518 120.723 120.200 0.007 0.000 2.072 127 E HA -0.108 4.238 4.350 -0.008 0.000 0.191 127 E C 2.193 178.797 176.600 0.007 0.000 0.985 127 E CA 0.946 57.348 56.400 0.003 0.000 0.801 127 E CB -0.399 29.302 29.700 0.002 0.000 0.750 127 E HN 0.689 nan 8.360 nan 0.000 0.452 128 E N 0.737 120.945 120.200 0.013 0.000 2.077 128 E HA -0.156 4.189 4.350 -0.008 0.000 0.193 128 E C 2.219 178.839 176.600 0.034 0.000 0.989 128 E CA 0.774 57.185 56.400 0.019 0.000 0.800 128 E CB -0.060 29.651 29.700 0.018 0.000 0.746 128 E HN 0.187 nan 8.360 nan 0.000 0.452 129 I N 0.603 121.199 120.570 0.045 0.000 2.252 129 I HA -0.245 3.920 4.170 -0.008 0.000 0.245 129 I C 2.499 178.647 176.117 0.051 0.000 1.102 129 I CA 0.427 61.781 61.300 0.089 0.000 1.385 129 I CB -0.187 37.876 38.000 0.104 0.000 1.064 129 I HN 0.233 nan 8.210 nan 0.000 0.414 130 L N 0.643 121.866 121.223 0.000 0.000 2.046 130 L HA -0.250 4.085 4.340 -0.008 0.000 0.208 130 L C 2.461 179.299 176.870 -0.053 0.000 1.077 130 L CA 1.903 56.712 54.840 -0.052 0.000 0.747 130 L CB -0.628 41.409 42.059 -0.037 0.000 0.896 130 L HN 0.229 nan 8.230 nan 0.000 0.432 131 Q N -0.982 118.807 119.800 -0.019 0.000 2.119 131 Q HA -0.132 4.204 4.340 -0.008 0.000 0.201 131 Q C 2.253 178.249 176.000 -0.006 0.000 0.972 131 Q CA 1.527 57.322 55.803 -0.014 0.000 0.847 131 Q CB -0.307 28.430 28.738 -0.002 0.000 0.903 131 Q HN 0.693 nan 8.270 nan 0.000 0.433 132 A N 0.776 123.613 122.820 0.027 0.000 1.898 132 A HA -0.151 4.164 4.320 -0.008 0.000 0.216 132 A C 2.015 179.631 177.584 0.053 0.000 1.181 132 A CA 0.848 52.930 52.037 0.076 0.000 0.620 132 A CB -0.694 18.400 19.000 0.156 0.000 0.819 132 A HN 0.398 nan 8.150 nan 0.000 0.442 133 L N -0.346 120.822 121.223 -0.092 0.000 2.012 133 L HA -0.205 4.130 4.340 -0.008 0.000 0.210 133 L C 2.677 179.444 176.870 -0.173 0.000 1.073 133 L CA 2.293 56.873 54.840 -0.433 0.000 0.748 133 L CB -0.507 41.120 42.059 -0.721 0.000 0.891 133 L HN 0.429 nan 8.230 nan 0.000 0.431 134 T N -0.866 113.621 114.554 -0.113 0.000 2.720 134 T HA -0.270 4.075 4.350 -0.008 0.000 0.268 134 T C 1.895 176.566 174.700 -0.047 0.000 1.037 134 T CA 1.710 63.772 62.100 -0.063 0.000 1.144 134 T CB -0.304 68.533 68.868 -0.050 0.000 0.864 134 T HN 0.353 nan 8.240 nan 0.000 0.444 135 R N 0.982 121.449 120.500 -0.055 0.000 2.073 135 R HA -0.018 4.317 4.340 -0.008 0.000 0.234 135 R C 2.487 178.666 176.300 -0.201 0.000 1.134 135 R CA 1.319 57.364 56.100 -0.092 0.000 0.952 135 R CB -0.075 30.184 30.300 -0.067 0.000 0.850 135 R HN 0.285 nan 8.270 nan 0.000 0.433 136 R N 0.224 120.638 120.500 -0.143 0.000 2.189 136 R HA 0.007 4.342 4.340 -0.008 0.000 0.218 136 R C 2.227 178.584 176.300 0.095 0.000 1.074 136 R CA 0.701 56.695 56.100 -0.176 0.000 0.991 136 R CB -0.145 30.266 30.300 0.184 0.000 0.883 136 R HN 0.281 nan 8.270 nan 0.000 0.457 137 L N 0.725 122.043 121.223 0.158 0.000 2.265 137 L HA -0.176 4.159 4.340 -0.008 0.000 0.215 137 L C 1.640 178.610 176.870 0.167 0.000 1.117 137 L CA 0.987 55.973 54.840 0.243 0.000 0.782 137 L CB -0.108 42.010 42.059 0.099 0.000 0.914 137 L HN 0.221 nan 8.230 nan 0.000 0.441 138 Q N -1.632 118.211 119.800 0.071 0.000 2.319 138 Q HA 0.125 4.460 4.340 -0.008 0.000 0.202 138 Q C 0.107 176.199 176.000 0.154 0.000 0.896 138 Q CA 0.153 55.994 55.803 0.064 0.000 0.942 138 Q CB 0.066 28.808 28.738 0.008 0.000 1.083 138 Q HN 0.562 nan 8.270 nan 0.000 0.510 139 H N 0.985 120.188 119.070 0.223 0.000 2.690 139 H HA 0.086 4.638 4.556 -0.007 0.000 0.365 139 H C 0.799 176.277 175.328 0.249 0.000 1.142 139 H CA 0.074 56.235 56.048 0.188 0.000 1.417 139 H CB 0.935 30.763 29.762 0.110 0.000 1.446 139 H HN 0.052 nan 8.280 nan 0.000 0.599 140 T N -0.569 114.158 114.554 0.288 0.000 2.813 140 T HA 0.186 4.531 4.350 -0.008 0.000 0.297 140 T C 1.521 176.375 174.700 0.255 0.000 1.036 140 T CA -0.389 61.837 62.100 0.210 0.000 1.044 140 T CB 1.103 70.032 68.868 0.102 0.000 0.993 140 T HN 0.703 nan 8.240 nan 0.000 0.535 141 A N 1.234 124.199 122.820 0.241 0.000 1.892 141 A HA -0.127 4.188 4.320 -0.008 0.000 0.218 141 A C 2.064 179.686 177.584 0.064 0.000 1.188 141 A CA 1.939 54.110 52.037 0.224 0.000 0.631 141 A CB -1.081 18.018 19.000 0.164 0.000 0.822 141 A HN 0.912 nan 8.150 nan 0.000 0.447 142 D N -0.552 119.867 120.400 0.031 0.000 2.117 142 D HA -0.096 4.539 4.640 -0.008 0.000 0.198 142 D C 1.948 178.203 176.300 -0.076 0.000 0.982 142 D CA 1.364 55.355 54.000 -0.015 0.000 0.828 142 D CB -0.410 40.386 40.800 -0.007 0.000 0.967 142 D HN 0.658 nan 8.370 nan 0.000 0.464 143 E N 0.198 120.328 120.200 -0.116 0.000 2.077 143 E HA -0.203 4.142 4.350 -0.008 0.000 0.193 143 E C 1.864 178.232 176.600 -0.387 0.000 0.989 143 E CA 1.016 57.241 56.400 -0.292 0.000 0.800 143 E CB 0.091 29.544 29.700 -0.412 0.000 0.746 143 E HN 0.094 nan 8.360 nan 0.000 0.452 144 E N 0.497 120.530 120.200 -0.277 0.000 2.107 144 E HA -0.109 4.236 4.350 -0.008 0.000 0.191 144 E C 1.967 178.457 176.600 -0.183 0.000 0.982 144 E CA 0.656 56.904 56.400 -0.253 0.000 0.809 144 E CB -0.118 29.201 29.700 -0.635 0.000 0.756 144 E HN 0.022 nan 8.360 nan 0.000 0.459 145 V N 1.097 120.927 119.914 -0.141 0.000 2.332 145 V HA -0.308 3.807 4.120 -0.008 0.000 0.248 145 V C 2.412 178.466 176.094 -0.067 0.000 1.055 145 V CA 1.963 64.218 62.300 -0.076 0.000 1.038 145 V CB -1.079 30.722 31.823 -0.037 0.000 0.651 145 V HN 0.453 nan 8.190 nan 0.000 0.450 146 A N -0.459 122.311 122.820 -0.083 0.000 1.883 146 A HA -0.302 4.013 4.320 -0.008 0.000 0.217 146 A C 2.299 179.841 177.584 -0.070 0.000 1.186 146 A CA 2.197 54.192 52.037 -0.071 0.000 0.624 146 A CB -0.529 18.419 19.000 -0.087 0.000 0.822 146 A HN 0.647 nan 8.150 nan 0.000 0.444 147 E N -0.360 119.785 120.200 -0.091 0.000 2.072 147 E HA -0.040 4.305 4.350 -0.008 0.000 0.190 147 E C 2.132 178.693 176.600 -0.066 0.000 0.982 147 E CA 0.914 57.282 56.400 -0.053 0.000 0.803 147 E CB -0.272 29.434 29.700 0.010 0.000 0.755 147 E HN 0.513 nan 8.360 nan 0.000 0.453 148 A N 1.073 123.845 122.820 -0.080 0.000 1.908 148 A HA -0.180 4.135 4.320 -0.008 0.000 0.218 148 A C 2.191 179.711 177.584 -0.107 0.000 1.181 148 A CA 1.255 53.218 52.037 -0.125 0.000 0.627 148 A CB -0.718 18.222 19.000 -0.100 0.000 0.818 148 A HN 0.340 nan 8.150 nan 0.000 0.445 149 L N -0.977 120.215 121.223 -0.052 0.000 2.093 149 L HA -0.170 4.166 4.340 -0.008 0.000 0.208 149 L C 3.085 179.965 176.870 0.016 0.000 1.085 149 L CA 0.911 55.758 54.840 0.011 0.000 0.755 149 L CB -0.443 41.650 42.059 0.056 0.000 0.904 149 L HN 0.452 nan 8.230 nan 0.000 0.435 150 A N -0.790 122.016 122.820 -0.024 0.000 1.902 150 A HA -0.222 4.094 4.320 -0.008 0.000 0.217 150 A C 2.230 179.781 177.584 -0.055 0.000 1.181 150 A CA 1.302 53.317 52.037 -0.037 0.000 0.623 150 A CB -0.340 18.636 19.000 -0.040 0.000 0.818 150 A HN 0.386 nan 8.150 nan 0.000 0.443 151 Q N -0.975 118.773 119.800 -0.086 0.000 2.119 151 Q HA -0.126 4.209 4.340 -0.008 0.000 0.201 151 Q C 2.095 178.016 176.000 -0.132 0.000 0.972 151 Q CA 1.288 57.016 55.803 -0.126 0.000 0.847 151 Q CB -0.585 28.035 28.738 -0.196 0.000 0.903 151 Q HN 0.598 nan 8.270 nan 0.000 0.433 152 L N 1.106 122.259 121.223 -0.116 0.000 2.046 152 L HA -0.156 4.179 4.340 -0.008 0.000 0.208 152 L C 2.323 179.216 176.870 0.040 0.000 1.077 152 L CA 1.661 56.452 54.840 -0.083 0.000 0.747 152 L CB -0.266 41.760 42.059 -0.055 0.000 0.896 152 L HN 0.031 nan 8.230 nan 0.000 0.432 153 R N -0.535 120.002 120.500 0.062 0.000 2.081 153 R HA -0.153 4.182 4.340 -0.008 0.000 0.235 153 R C 2.187 178.445 176.300 -0.070 0.000 1.131 153 R CA 1.690 57.774 56.100 -0.027 0.000 0.960 153 R CB -0.400 29.835 30.300 -0.109 0.000 0.856 153 R HN 0.530 nan 8.270 nan 0.000 0.436 154 E N 0.609 120.771 120.200 -0.062 0.000 2.051 154 E HA -0.193 4.152 4.350 -0.008 0.000 0.192 154 E C 2.088 178.656 176.600 -0.053 0.000 0.991 154 E CA 1.230 57.593 56.400 -0.060 0.000 0.799 154 E CB -0.132 29.532 29.700 -0.060 0.000 0.748 154 E HN 0.313 nan 8.360 nan 0.000 0.449 155 I N 0.942 121.478 120.570 -0.057 0.000 2.163 155 I HA -0.281 3.884 4.170 -0.008 0.000 0.243 155 I C 2.495 178.600 176.117 -0.021 0.000 1.085 155 I CA 1.289 62.570 61.300 -0.033 0.000 1.347 155 I CB -0.481 37.500 38.000 -0.032 0.000 1.044 155 I HN 0.106 nan 8.210 nan 0.000 0.408 156 T N 0.741 115.268 114.554 -0.046 0.000 2.684 156 T HA -0.168 4.177 4.350 -0.008 0.000 0.267 156 T C 1.934 176.584 174.700 -0.082 0.000 1.036 156 T CA 1.296 63.328 62.100 -0.113 0.000 1.148 156 T CB -0.133 68.591 68.868 -0.240 0.000 0.863 156 T HN 0.154 nan 8.240 nan 0.000 0.436 157 M N 0.723 120.283 119.600 -0.066 0.000 2.175 157 M HA 0.093 4.569 4.480 -0.008 0.000 0.264 157 M C 2.317 178.608 176.300 -0.014 0.000 1.063 157 M CA 1.199 56.484 55.300 -0.024 0.000 1.119 157 M CB -1.363 31.212 32.600 -0.042 0.000 1.377 157 M HN 0.256 nan 8.290 nan 0.000 0.415 158 L N -0.758 120.452 121.223 -0.020 0.000 2.046 158 L HA -0.226 4.109 4.340 -0.008 0.000 0.208 158 L C 2.675 179.542 176.870 -0.005 0.000 1.077 158 L CA 1.230 56.062 54.840 -0.014 0.000 0.747 158 L CB -0.540 41.511 42.059 -0.014 0.000 0.896 158 L HN 0.303 nan 8.230 nan 0.000 0.432 159 R N -0.475 120.027 120.500 0.003 0.000 2.075 159 R HA -0.166 4.169 4.340 -0.008 0.000 0.232 159 R C 2.207 178.520 176.300 0.023 0.000 1.126 159 R CA 1.133 57.242 56.100 0.015 0.000 0.963 159 R CB -0.488 29.826 30.300 0.023 0.000 0.858 159 R HN 0.171 nan 8.270 nan 0.000 0.435 160 L N 1.755 123.004 121.223 0.044 0.000 2.046 160 L HA -0.155 4.180 4.340 -0.008 0.000 0.208 160 L C 1.655 178.505 176.870 -0.032 0.000 1.077 160 L CA 1.852 56.717 54.840 0.043 0.000 0.747 160 L CB -0.320 41.820 42.059 0.135 0.000 0.896 160 L HN 0.100 nan 8.230 nan 0.000 0.432 161 E N -0.796 119.388 120.200 -0.027 0.000 2.204 161 E HA -0.142 4.203 4.350 -0.008 0.000 0.195 161 E C 1.957 178.535 176.600 -0.036 0.000 0.990 161 E CA 0.895 57.270 56.400 -0.041 0.000 0.821 161 E CB -0.392 29.291 29.700 -0.029 0.000 0.750 161 E HN 0.683 nan 8.360 nan 0.000 0.477 162 G N 0.063 108.848 108.800 -0.024 0.000 2.777 162 G HA2 0.027 3.983 3.960 -0.008 0.000 0.211 162 G HA3 0.027 3.983 3.960 -0.008 0.000 0.211 162 G C 1.397 176.283 174.900 -0.023 0.000 1.149 162 G CA 0.507 45.597 45.100 -0.018 0.000 0.785 162 G HN 0.293 nan 8.290 nan 0.000 0.536 163 A N -0.020 122.778 122.820 -0.037 0.000 1.956 163 A HA 0.465 4.780 4.320 -0.008 0.000 0.212 163 A C 0.683 178.218 177.584 -0.082 0.000 1.188 163 A CA 0.534 52.544 52.037 -0.045 0.000 0.675 163 A CB 0.240 19.215 19.000 -0.042 0.000 0.845 163 A HN 0.184 nan 8.150 nan 0.000 0.455 164 I N 0.055 120.546 120.570 -0.132 0.000 2.406 164 I HA 0.472 4.637 4.170 -0.008 0.000 0.290 164 I C 0.728 176.784 176.117 -0.101 0.000 0.999 164 I CA -0.427 60.770 61.300 -0.170 0.000 1.124 164 I CB 0.663 38.440 38.000 -0.373 0.000 1.289 164 I HN 0.155 nan 8.210 nan 0.000 0.441 165 G N 5.186 113.954 108.800 -0.053 0.000 2.532 165 G HA2 0.415 4.370 3.960 -0.008 0.000 0.291 165 G HA3 0.415 4.370 3.960 -0.008 0.000 0.291 165 G C 0.084 174.976 174.900 -0.013 0.000 1.349 165 G CA -0.320 44.765 45.100 -0.025 0.000 1.038 165 G HN 0.530 nan 8.290 nan 0.000 0.518 166 E N 0.000 120.202 120.200 0.003 0.000 2.725 166 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 166 E CA 0.000 56.410 56.400 0.016 0.000 0.976 166 E CB 0.000 29.710 29.700 0.016 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440