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_A 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 0.013 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 I N -0.342 120.238 120.570 0.017 0.000 2.530 2 I HA 0.940 5.111 4.170 0.001 0.000 0.297 2 I C 0.138 176.282 176.117 0.045 0.000 1.011 2 I CA -0.785 60.541 61.300 0.043 0.000 1.107 2 I CB 1.898 39.944 38.000 0.077 0.000 1.285 2 I HN 0.755 nan 8.210 nan 0.000 0.436 3 A N 4.460 127.315 122.820 0.057 0.000 2.466 3 A HA 0.218 4.539 4.320 0.001 0.000 0.238 3 A C 0.968 178.615 177.584 0.105 0.000 1.074 3 A CA -0.308 51.766 52.037 0.061 0.000 0.774 3 A CB 0.368 19.400 19.000 0.054 0.000 1.015 3 A HN 0.982 nan 8.150 nan 0.000 0.498 4 L N 2.587 123.870 121.223 0.100 0.000 2.043 4 L HA -0.220 4.121 4.340 0.001 0.000 0.212 4 L C 2.763 179.752 176.870 0.199 0.000 1.075 4 L CA 3.113 58.053 54.840 0.167 0.000 0.752 4 L CB -0.614 41.522 42.059 0.128 0.000 0.891 4 L HN 0.908 nan 8.230 nan 0.000 0.432 5 S N -1.465 114.310 115.700 0.124 0.000 2.383 5 S HA -0.285 4.186 4.470 0.001 0.000 0.229 5 S C 1.877 176.530 174.600 0.088 0.000 1.030 5 S CA 1.420 59.676 58.200 0.093 0.000 1.002 5 S CB -0.741 62.496 63.200 0.061 0.000 0.829 5 S HN 0.684 nan 8.310 nan 0.000 0.467 6 Q N -0.013 119.849 119.800 0.103 0.000 2.079 6 Q HA 0.017 4.357 4.340 0.001 0.000 0.200 6 Q C 1.960 178.038 176.000 0.130 0.000 0.974 6 Q CA 1.543 57.403 55.803 0.096 0.000 0.840 6 Q CB -0.365 28.429 28.738 0.093 0.000 0.898 6 Q HN 0.719 nan 8.270 nan 0.000 0.430 7 F N 1.910 121.882 119.950 0.037 0.000 2.134 7 F HA -0.203 4.324 4.527 0.001 0.000 0.299 7 F C 1.666 177.503 175.800 0.063 0.000 1.097 7 F CA 1.068 59.096 58.000 0.047 0.000 1.264 7 F CB 0.033 39.060 39.000 0.045 0.000 1.001 7 F HN 0.042 nan 8.300 nan 0.000 0.479 8 N N 0.000 118.681 118.700 -0.033 0.000 2.453 8 N HA -0.111 4.630 4.740 0.001 0.000 0.183 8 N C 1.566 176.992 175.510 -0.140 0.000 1.041 8 N CA 1.308 54.285 53.050 -0.122 0.000 0.900 8 N CB -0.165 38.340 38.487 0.030 0.000 0.961 8 N HN 0.246 nan 8.380 nan 0.000 0.443 9 S N -0.268 115.378 115.700 -0.089 0.000 2.511 9 S HA 0.190 4.661 4.470 0.001 0.000 0.214 9 S C 0.448 175.004 174.600 -0.074 0.000 0.997 9 S CA -0.490 57.670 58.200 -0.066 0.000 0.908 9 S CB 0.625 63.811 63.200 -0.024 0.000 0.803 9 S HN 0.063 nan 8.310 nan 0.000 0.504 10 L N 3.248 124.412 121.223 -0.098 0.000 2.483 10 L HA 0.164 4.504 4.340 0.001 0.000 0.275 10 L C 1.052 177.871 176.870 -0.085 0.000 1.220 10 L CA 0.048 54.845 54.840 -0.072 0.000 0.833 10 L CB 0.001 42.026 42.059 -0.057 0.000 1.102 10 L HN 0.265 nan 8.230 nan 0.000 0.490 11 S N 1.768 117.440 115.700 -0.047 0.000 2.576 11 S HA 0.258 4.729 4.470 0.001 0.000 0.272 11 S C 1.327 175.898 174.600 -0.048 0.000 1.352 11 S CA 0.055 58.230 58.200 -0.042 0.000 1.021 11 S CB 0.607 63.795 63.200 -0.020 0.000 0.887 11 S HN 0.688 nan 8.310 nan 0.000 0.542 12 K N 1.218 121.591 120.400 -0.045 0.000 2.103 12 K HA -0.147 4.173 4.320 0.001 0.000 0.207 12 K C 1.532 178.128 176.600 -0.006 0.000 1.048 12 K CA 2.137 58.401 56.287 -0.037 0.000 0.930 12 K CB -1.437 31.044 32.500 -0.031 0.000 0.716 12 K HN 0.823 nan 8.250 nan 0.000 0.444 13 D N -0.270 120.131 120.400 0.002 0.000 2.123 13 D HA -0.106 4.535 4.640 0.001 0.000 0.200 13 D C 1.935 178.254 176.300 0.032 0.000 0.976 13 D CA 1.263 55.274 54.000 0.018 0.000 0.831 13 D CB -0.131 40.678 40.800 0.014 0.000 0.974 13 D HN 0.718 nan 8.370 nan 0.000 0.469 14 E N 0.562 120.778 120.200 0.027 0.000 2.106 14 E HA -0.104 4.247 4.350 0.001 0.000 0.192 14 E C 1.988 178.634 176.600 0.076 0.000 0.984 14 E CA 0.840 57.266 56.400 0.044 0.000 0.806 14 E CB 0.091 29.810 29.700 0.032 0.000 0.750 14 E HN 0.140 nan 8.360 nan 0.000 0.458 15 A N 1.077 123.933 122.820 0.060 0.000 1.898 15 A HA -0.083 4.238 4.320 0.001 0.000 0.216 15 A C 2.360 180.056 177.584 0.187 0.000 1.181 15 A CA 1.656 53.770 52.037 0.129 0.000 0.620 15 A CB -0.690 18.277 19.000 -0.055 0.000 0.819 15 A HN 0.391 nan 8.150 nan 0.000 0.442 16 A N -0.437 122.450 122.820 0.112 0.000 1.902 16 A HA 0.133 4.453 4.320 0.001 0.000 0.217 16 A C 2.406 180.061 177.584 0.119 0.000 1.181 16 A CA 1.869 53.974 52.037 0.113 0.000 0.623 16 A CB -1.374 17.672 19.000 0.076 0.000 0.818 16 A HN 0.731 nan 8.150 nan 0.000 0.443 17 G N -0.534 108.324 108.800 0.098 0.000 2.422 17 G HA2 -0.163 3.797 3.960 0.001 0.000 0.218 17 G HA3 -0.163 3.797 3.960 0.001 0.000 0.218 17 G C 1.454 176.415 174.900 0.103 0.000 1.146 17 G CA 0.943 46.096 45.100 0.088 0.000 0.769 17 G HN 0.368 nan 8.290 nan 0.000 0.547 18 L N 0.184 121.482 121.223 0.125 0.000 2.093 18 L HA 0.173 4.514 4.340 0.001 0.000 0.208 18 L C 2.656 179.602 176.870 0.126 0.000 1.085 18 L CA 1.269 56.184 54.840 0.126 0.000 0.755 18 L CB -0.464 41.695 42.059 0.166 0.000 0.904 18 L HN 0.242 nan 8.230 nan 0.000 0.435 19 L N -1.005 120.315 121.223 0.162 0.000 2.341 19 L HA -0.008 4.333 4.340 0.001 0.000 0.214 19 L C 2.697 179.716 176.870 0.248 0.000 1.115 19 L CA 0.556 55.515 54.840 0.198 0.000 0.820 19 L CB -0.592 41.579 42.059 0.187 0.000 0.944 19 L HN 0.180 nan 8.230 nan 0.000 0.452 20 A N 1.315 124.247 122.820 0.186 0.000 1.917 20 A HA -0.154 4.167 4.320 0.001 0.000 0.219 20 A C -0.095 177.574 177.584 0.142 0.000 1.182 20 A CA 1.740 53.875 52.037 0.163 0.000 0.633 20 A CB -1.739 17.328 19.000 0.112 0.000 0.819 20 A HN 0.287 nan 8.150 nan 0.000 0.448 21 P HA -0.036 nan 4.420 nan 0.000 0.226 21 P C 1.232 178.590 177.300 0.097 0.000 1.153 21 P CA 0.760 63.928 63.100 0.112 0.000 0.777 21 P CB -0.311 31.444 31.700 0.091 0.000 0.794 22 C N -1.291 118.077 119.300 0.113 0.000 2.425 22 C HA 0.142 4.603 4.460 0.001 0.000 0.277 22 C C 1.320 176.282 174.990 -0.046 0.000 1.280 22 C CA 0.507 59.559 59.018 0.056 0.000 1.744 22 C CB -0.693 27.138 27.740 0.152 0.000 1.989 22 C HN 0.121 nan 8.230 nan 0.000 0.491 23 V N -1.032 118.865 119.914 -0.028 0.000 3.098 23 V HA 0.613 4.734 4.120 0.001 0.000 0.294 23 V C -0.881 175.195 176.094 -0.031 0.000 1.351 23 V CA -0.119 62.118 62.300 -0.106 0.000 0.999 23 V CB 1.722 33.356 31.823 -0.315 0.000 1.104 23 V HN 0.152 nan 8.190 nan 0.000 0.438 24 A N 6.839 129.622 122.820 -0.061 0.000 3.074 24 A HA 0.643 4.964 4.320 0.001 0.000 0.251 24 A C -0.354 177.184 177.584 -0.077 0.000 1.695 24 A CA 0.157 52.171 52.037 -0.039 0.000 1.343 24 A CB -0.951 18.028 19.000 -0.035 0.000 1.078 24 A HN 0.743 nan 8.150 nan 0.000 0.644 25 L N 0.980 122.183 121.223 -0.034 0.000 2.457 25 L HA 0.323 4.664 4.340 0.001 0.000 0.266 25 L C -1.640 175.319 176.870 0.149 0.000 0.979 25 L CA -1.588 53.245 54.840 -0.012 0.000 0.857 25 L CB 2.625 44.589 42.059 -0.159 0.000 1.213 25 L HN 0.205 nan 8.230 nan 0.000 0.418 26 P HA -0.156 nan 4.420 nan 0.000 0.217 26 P C 1.311 178.711 177.300 0.167 0.000 1.150 26 P CA 1.099 64.279 63.100 0.134 0.000 0.832 26 P CB 0.445 32.193 31.700 0.079 0.000 0.787 27 A N -0.982 121.941 122.820 0.171 0.000 1.972 27 A HA -0.159 4.162 4.320 0.001 0.000 0.219 27 A C 2.197 179.937 177.584 0.260 0.000 1.169 27 A CA 1.234 53.380 52.037 0.182 0.000 0.635 27 A CB -1.788 17.314 19.000 0.170 0.000 0.810 27 A HN 0.268 nan 8.150 nan 0.000 0.446 28 W N 0.558 121.964 121.300 0.178 0.000 2.379 28 W HA -0.003 4.657 4.660 0.001 0.000 0.307 28 W C 2.220 178.839 176.519 0.168 0.000 1.200 28 W CA 1.934 59.417 57.345 0.230 0.000 1.297 28 W CB -0.549 29.135 29.460 0.374 0.000 1.140 28 W HN 0.227 nan 8.180 nan 0.000 0.507 29 G N -0.095 108.838 108.800 0.222 0.000 2.402 29 G HA2 -0.291 3.670 3.960 0.001 0.000 0.216 29 G HA3 -0.291 3.670 3.960 0.001 0.000 0.216 29 G C 1.474 176.363 174.900 -0.019 0.000 1.162 29 G CA 1.058 46.161 45.100 0.005 0.000 0.777 29 G HN 0.332 nan 8.290 nan 0.000 0.539 30 E N 0.435 120.662 120.200 0.046 0.000 2.110 30 E HA -0.124 4.226 4.350 0.001 0.000 0.193 30 E C 2.526 179.128 176.600 0.004 0.000 0.988 30 E CA 1.477 57.897 56.400 0.033 0.000 0.804 30 E CB -0.267 29.464 29.700 0.052 0.000 0.745 30 E HN 0.354 nan 8.360 nan 0.000 0.458 31 T N 1.759 116.305 114.554 -0.014 0.000 2.708 31 T HA -0.116 4.235 4.350 0.001 0.000 0.266 31 T C 2.060 176.744 174.700 -0.027 0.000 1.037 31 T CA 1.154 63.239 62.100 -0.026 0.000 1.146 31 T CB -0.187 68.663 68.868 -0.029 0.000 0.865 31 T HN 0.152 nan 8.240 nan 0.000 0.435 32 L N 0.648 121.816 121.223 -0.091 0.000 2.027 32 L HA -0.069 4.271 4.340 0.001 0.000 0.206 32 L C 2.710 179.721 176.870 0.236 0.000 1.074 32 L CA 0.879 55.761 54.840 0.070 0.000 0.745 32 L CB -0.756 41.180 42.059 -0.204 0.000 0.898 32 L HN 0.133 nan 8.230 nan 0.000 0.433 33 V N 0.100 120.082 119.914 0.113 0.000 2.332 33 V HA -0.287 3.833 4.120 0.001 0.000 0.248 33 V C 2.608 178.682 176.094 -0.034 0.000 1.055 33 V CA 2.162 64.493 62.300 0.051 0.000 1.038 33 V CB -0.610 31.226 31.823 0.023 0.000 0.651 33 V HN 0.651 nan 8.190 nan 0.000 0.450 34 S N -0.967 114.714 115.700 -0.032 0.000 2.561 34 S HA 0.087 4.558 4.470 0.001 0.000 0.225 34 S C 1.437 175.962 174.600 -0.125 0.000 0.977 34 S CA 0.687 58.845 58.200 -0.070 0.000 0.926 34 S CB -0.304 62.870 63.200 -0.043 0.000 0.769 34 S HN 0.541 nan 8.310 nan 0.000 0.533 35 L N 0.649 121.772 121.223 -0.168 0.000 2.700 35 L HA 0.345 4.686 4.340 0.001 0.000 0.234 35 L C 0.802 177.196 176.870 -0.793 0.000 1.156 35 L CA -0.367 54.254 54.840 -0.364 0.000 0.946 35 L CB 0.105 42.013 42.059 -0.252 0.000 1.216 35 L HN 0.089 nan 8.230 nan 0.000 0.493 36 R N 1.460 121.623 120.500 -0.561 0.000 2.641 36 R HA 0.228 4.569 4.340 0.001 0.000 0.269 36 R C -2.039 174.059 176.300 -0.338 0.000 1.074 36 R CA -1.421 54.377 56.100 -0.503 0.000 1.133 36 R CB -0.050 30.072 30.300 -0.296 0.000 1.029 36 R HN -0.085 nan 8.270 nan 0.000 0.488 37 P HA 0.142 nan 4.420 nan 0.000 0.284 37 P C -0.979 176.190 177.300 -0.219 0.000 1.253 37 P CA -0.168 62.827 63.100 -0.175 0.000 0.800 37 P CB 0.533 32.188 31.700 -0.076 0.000 0.961 38 F N 0.738 120.713 119.950 0.041 0.000 2.384 38 F HA 0.351 4.878 4.527 0.001 0.000 0.338 38 F C 1.827 177.659 175.800 0.053 0.000 1.103 38 F CA -0.236 57.800 58.000 0.061 0.000 1.157 38 F CB 0.811 39.875 39.000 0.107 0.000 1.167 38 F HN 0.408 nan 8.300 nan 0.000 0.529 39 A N 1.930 124.884 122.820 0.223 0.000 1.969 39 A HA 0.107 4.428 4.320 0.001 0.000 0.218 39 A C 0.675 178.343 177.584 0.140 0.000 1.169 39 A CA 1.468 53.587 52.037 0.137 0.000 0.635 39 A CB -0.453 18.609 19.000 0.103 0.000 0.810 39 A HN 0.718 nan 8.150 nan 0.000 0.445 40 S N -3.533 112.276 115.700 0.182 0.000 2.611 40 S HA 0.482 4.953 4.470 0.001 0.000 0.268 40 S C 0.161 174.832 174.600 0.117 0.000 1.156 40 S CA -0.116 58.166 58.200 0.137 0.000 0.817 40 S CB 1.020 64.290 63.200 0.118 0.000 1.122 40 S HN 0.282 nan 8.310 nan 0.000 0.466 41 R N 0.057 120.598 120.500 0.069 0.000 2.096 41 R HA -0.155 4.186 4.340 0.001 0.000 0.235 41 R C 2.162 178.461 176.300 -0.001 0.000 1.127 41 R CA 2.207 58.305 56.100 -0.004 0.000 0.968 41 R CB -0.854 29.441 30.300 -0.008 0.000 0.861 41 R HN 0.903 nan 8.270 nan 0.000 0.440 42 H N -0.270 118.784 119.070 -0.026 0.000 2.319 42 H HA -0.130 4.427 4.556 0.001 0.000 0.297 42 H C 1.762 177.079 175.328 -0.017 0.000 1.097 42 H CA 2.377 58.413 56.048 -0.020 0.000 1.285 42 H CB -0.141 29.620 29.762 -0.002 0.000 1.368 42 H HN 0.346 nan 8.280 nan 0.000 0.495 43 A N 0.543 123.463 122.820 0.167 0.000 1.902 43 A HA -0.112 4.209 4.320 0.001 0.000 0.217 43 A C 2.395 179.981 177.584 0.004 0.000 1.181 43 A CA 1.488 53.613 52.037 0.147 0.000 0.623 43 A CB -0.877 18.277 19.000 0.258 0.000 0.818 43 A HN 0.510 nan 8.150 nan 0.000 0.443 44 L N -0.070 121.036 121.223 -0.196 0.000 2.017 44 L HA -0.116 4.224 4.340 0.001 0.000 0.208 44 L C 2.242 178.870 176.870 -0.402 0.000 1.073 44 L CA 1.774 56.207 54.840 -0.678 0.000 0.745 44 L CB -0.553 41.035 42.059 -0.784 0.000 0.894 44 L HN 0.402 nan 8.230 nan 0.000 0.432 45 L N -0.944 120.123 121.223 -0.260 0.000 2.056 45 L HA -0.192 4.149 4.340 0.001 0.000 0.207 45 L C 2.643 179.417 176.870 -0.160 0.000 1.078 45 L CA 1.348 56.077 54.840 -0.186 0.000 0.749 45 L CB -0.677 41.282 42.059 -0.167 0.000 0.901 45 L HN 0.384 nan 8.230 nan 0.000 0.433 46 Q N 0.203 119.887 119.800 -0.193 0.000 2.084 46 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 46 Q C 2.073 178.032 176.000 -0.067 0.000 0.978 46 Q CA 2.438 58.155 55.803 -0.144 0.000 0.844 46 Q CB -0.429 28.212 28.738 -0.162 0.000 0.898 46 Q HN 0.347 nan 8.270 nan 0.000 0.426 47 T N 0.391 114.923 114.554 -0.038 0.000 2.746 47 T HA -0.116 4.235 4.350 0.001 0.000 0.267 47 T C 1.724 176.405 174.700 -0.031 0.000 1.039 47 T CA 1.366 63.476 62.100 0.017 0.000 1.142 47 T CB -0.609 68.363 68.868 0.173 0.000 0.866 47 T HN 0.467 nan 8.240 nan 0.000 0.444 48 A N 1.736 124.511 122.820 -0.074 0.000 1.902 48 A HA -0.123 4.198 4.320 0.001 0.000 0.217 48 A C 2.387 180.053 177.584 0.136 0.000 1.181 48 A CA 1.471 53.527 52.037 0.032 0.000 0.623 48 A CB -0.489 18.569 19.000 0.096 0.000 0.818 48 A HN 0.407 nan 8.150 nan 0.000 0.443 49 R N -0.385 120.118 120.500 0.005 0.000 2.081 49 R HA -0.111 4.230 4.340 0.001 0.000 0.235 49 R C 2.121 178.366 176.300 -0.091 0.000 1.131 49 R CA 1.597 57.660 56.100 -0.063 0.000 0.960 49 R CB -0.286 29.965 30.300 -0.081 0.000 0.856 49 R HN 0.670 nan 8.270 nan 0.000 0.436 50 E N 0.197 120.363 120.200 -0.056 0.000 2.150 50 E HA -0.131 4.220 4.350 0.001 0.000 0.193 50 E C 1.872 178.440 176.600 -0.055 0.000 0.985 50 E CA 0.978 57.346 56.400 -0.053 0.000 0.814 50 E CB -0.021 29.665 29.700 -0.023 0.000 0.752 50 E HN 0.356 nan 8.360 nan 0.000 0.466 51 A N 1.481 124.292 122.820 -0.016 0.000 2.119 51 A HA -0.112 4.208 4.320 0.001 0.000 0.217 51 A C 2.096 179.668 177.584 -0.019 0.000 1.153 51 A CA 0.998 53.059 52.037 0.041 0.000 0.692 51 A CB -0.487 18.529 19.000 0.026 0.000 0.799 51 A HN 0.319 nan 8.150 nan 0.000 0.458 52 M N -2.938 116.460 119.600 -0.337 0.000 2.356 52 M HA 0.540 5.021 4.480 0.001 0.000 0.262 52 M C 1.522 177.313 176.300 -0.848 0.000 1.097 52 M CA 0.677 55.215 55.300 -1.269 0.000 0.991 52 M CB 0.168 31.613 32.600 -1.926 0.000 1.450 52 M HN 0.110 nan 8.290 nan 0.000 0.495 53 A N 1.770 124.366 122.820 -0.374 0.000 2.015 53 A HA -0.032 4.289 4.320 0.001 0.000 0.219 53 A C 1.566 179.085 177.584 -0.109 0.000 1.163 53 A CA 1.333 53.250 52.037 -0.200 0.000 0.646 53 A CB -0.470 18.462 19.000 -0.112 0.000 0.806 53 A HN 0.612 nan 8.150 nan 0.000 0.448 54 N N -1.076 117.585 118.700 -0.066 0.000 2.235 54 N HA 0.043 4.783 4.740 0.001 0.000 0.209 54 N C -0.843 174.782 175.510 0.191 0.000 1.122 54 N CA -0.262 52.821 53.050 0.055 0.000 0.845 54 N CB 0.001 38.529 38.487 0.068 0.000 1.004 54 N HN 0.459 nan 8.380 nan 0.000 0.499 55 W N 1.683 122.989 121.300 0.010 0.000 2.223 55 W HA 0.329 4.991 4.660 0.003 0.000 0.334 55 W C 1.188 177.697 176.519 -0.016 0.000 1.334 55 W CA -0.694 56.647 57.345 -0.007 0.000 1.246 55 W CB -0.027 29.413 29.460 -0.034 0.000 1.184 55 W HN -0.055 nan 8.180 nan 0.000 0.563 56 G N 0.807 109.718 108.800 0.184 0.000 3.211 56 G HA2 0.195 4.155 3.960 0.001 0.000 0.262 56 G HA3 0.195 4.155 3.960 0.001 0.000 0.262 56 G C 0.330 175.247 174.900 0.029 0.000 1.352 56 G CA -0.447 44.705 45.100 0.086 0.000 1.004 56 G HN 0.439 nan 8.290 nan 0.000 0.559 57 E N -0.770 119.437 120.200 0.012 0.000 2.153 57 E HA -0.158 4.192 4.350 0.001 0.000 0.194 57 E C 1.527 178.110 176.600 -0.028 0.000 0.988 57 E CA 1.459 57.854 56.400 -0.009 0.000 0.811 57 E CB 0.057 29.759 29.700 0.002 0.000 0.746 57 E HN 0.396 nan 8.360 nan 0.000 0.466 58 D N 0.450 120.836 120.400 -0.022 0.000 2.104 58 D HA -0.161 4.479 4.640 0.001 0.000 0.194 58 D C 1.771 178.020 176.300 -0.086 0.000 0.994 58 D CA 1.168 55.146 54.000 -0.036 0.000 0.830 58 D CB -0.123 40.667 40.800 -0.016 0.000 0.959 58 D HN 0.187 nan 8.370 nan 0.000 0.452 59 E N 0.352 120.476 120.200 -0.128 0.000 2.072 59 E HA -0.053 4.298 4.350 0.001 0.000 0.191 59 E C 2.137 178.541 176.600 -0.327 0.000 0.985 59 E CA 0.067 56.293 56.400 -0.289 0.000 0.801 59 E CB -0.241 29.177 29.700 -0.471 0.000 0.750 59 E HN 0.195 nan 8.360 nan 0.000 0.452 60 L N 0.956 122.046 121.223 -0.222 0.000 1.971 60 L HA -0.270 4.070 4.340 0.001 0.000 0.215 60 L C 1.661 178.442 176.870 -0.147 0.000 1.072 60 L CA 1.639 56.369 54.840 -0.184 0.000 0.758 60 L CB -0.353 41.648 42.059 -0.096 0.000 0.889 60 L HN 0.235 nan 8.230 nan 0.000 0.433 61 N N 0.106 118.751 118.700 -0.092 0.000 2.166 61 N HA -0.143 4.598 4.740 0.001 0.000 0.186 61 N C 1.735 177.206 175.510 -0.066 0.000 1.019 61 N CA 1.462 54.480 53.050 -0.053 0.000 0.856 61 N CB -0.344 38.130 38.487 -0.021 0.000 0.993 61 N HN 0.423 nan 8.380 nan 0.000 0.426 62 A N 1.028 123.790 122.820 -0.096 0.000 1.902 62 A HA 0.044 4.365 4.320 0.001 0.000 0.217 62 A C 2.352 179.868 177.584 -0.113 0.000 1.181 62 A CA 1.880 53.860 52.037 -0.095 0.000 0.623 62 A CB -0.834 18.102 19.000 -0.108 0.000 0.818 62 A HN 0.306 nan 8.150 nan 0.000 0.443 63 A N -0.571 122.139 122.820 -0.182 0.000 1.972 63 A HA 0.054 4.374 4.320 0.001 0.000 0.219 63 A C 1.871 179.395 177.584 -0.100 0.000 1.169 63 A CA 1.329 53.251 52.037 -0.192 0.000 0.635 63 A CB -0.444 18.352 19.000 -0.341 0.000 0.810 63 A HN 0.463 nan 8.150 nan 0.000 0.446 64 L N -0.631 120.541 121.223 -0.085 0.000 2.611 64 L HA 0.063 4.404 4.340 0.001 0.000 0.229 64 L C 2.320 179.217 176.870 0.044 0.000 1.137 64 L CA 0.482 55.311 54.840 -0.018 0.000 0.901 64 L CB -0.125 41.899 42.059 -0.059 0.000 1.098 64 L HN 0.432 nan 8.230 nan 0.000 0.456 65 S N 1.054 116.763 115.700 0.015 0.000 2.387 65 S HA -0.186 4.285 4.470 0.001 0.000 0.230 65 S C 1.502 176.125 174.600 0.038 0.000 1.035 65 S CA 1.780 59.991 58.200 0.018 0.000 1.014 65 S CB 0.101 63.296 63.200 -0.008 0.000 0.836 65 S HN 0.515 nan 8.310 nan 0.000 0.466 66 A N -0.154 122.698 122.820 0.054 0.000 2.616 66 A HA 0.319 4.639 4.320 0.001 0.000 0.294 66 A C 0.118 177.803 177.584 0.168 0.000 1.091 66 A CA -0.472 51.602 52.037 0.063 0.000 0.971 66 A CB -0.174 18.804 19.000 -0.037 0.000 1.222 66 A HN 0.639 nan 8.150 nan 0.000 0.521 67 H N 1.937 121.056 119.070 0.081 0.000 2.848 67 H HA 0.225 4.781 4.556 0.001 0.000 0.317 67 H C -2.552 172.802 175.328 0.043 0.000 1.046 67 H CA -1.025 55.066 56.048 0.071 0.000 1.470 67 H CB 0.949 30.709 29.762 -0.004 0.000 1.483 67 H HN 0.110 nan 8.280 nan 0.000 0.548 68 P HA 0.076 nan 4.420 nan 0.000 0.267 68 P C -0.269 176.972 177.300 -0.100 0.000 1.205 68 P CA 0.035 63.014 63.100 -0.201 0.000 0.765 68 P CB 0.591 32.116 31.700 -0.291 0.000 0.828 69 R N 2.634 123.139 120.500 0.009 0.000 2.594 69 R HA 0.216 4.556 4.340 0.001 0.000 0.272 69 R C 0.450 176.777 176.300 0.044 0.000 1.074 69 R CA -0.688 55.452 56.100 0.067 0.000 1.105 69 R CB 0.245 30.589 30.300 0.074 0.000 1.008 69 R HN 0.421 nan 8.270 nan 0.000 0.472 70 I N 2.294 122.919 120.570 0.091 0.000 2.668 70 I HA -0.049 4.121 4.170 0.001 0.000 0.285 70 I C 1.543 177.690 176.117 0.050 0.000 1.168 70 I CA 1.234 62.580 61.300 0.076 0.000 1.424 70 I CB 0.127 38.213 38.000 0.143 0.000 1.377 70 I HN 1.053 nan 8.210 nan 0.000 0.560 71 G N 5.721 114.535 108.800 0.024 0.000 2.176 71 G HA2 -0.224 3.736 3.960 0.001 0.000 0.232 71 G HA3 -0.224 3.736 3.960 0.001 0.000 0.232 71 G C 0.260 175.164 174.900 0.006 0.000 0.986 71 G CA -0.353 44.756 45.100 0.014 0.000 0.643 71 G HN 0.632 nan 8.290 nan 0.000 0.522 72 E N 1.281 121.482 120.200 0.002 0.000 2.751 72 E HA 0.512 4.862 4.350 0.001 0.000 0.219 72 E C 0.468 177.054 176.600 -0.025 0.000 1.060 72 E CA 0.149 56.545 56.400 -0.006 0.000 0.893 72 E CB 0.582 30.284 29.700 0.003 0.000 1.300 72 E HN 0.559 nan 8.360 nan 0.000 0.433 73 K N 3.138 123.523 120.400 -0.025 0.000 2.402 73 K HA 0.172 4.492 4.320 0.001 0.000 0.285 73 K C -2.186 174.394 176.600 -0.035 0.000 1.054 73 K CA -1.089 55.176 56.287 -0.038 0.000 1.001 73 K CB -0.805 31.677 32.500 -0.029 0.000 0.946 73 K HN 0.186 nan 8.250 nan 0.000 0.473 74 P HA 0.266 nan 4.420 nan 0.000 0.277 74 P C -0.074 177.213 177.300 -0.021 0.000 1.240 74 P CA -0.227 62.854 63.100 -0.032 0.000 0.798 74 P CB 1.081 32.754 31.700 -0.044 0.000 0.979 75 T N -2.094 112.457 114.554 -0.006 0.000 2.927 75 T HA 0.699 5.049 4.350 0.001 0.000 0.281 75 T C 0.333 175.037 174.700 0.006 0.000 0.998 75 T CA -0.153 61.946 62.100 -0.002 0.000 1.019 75 T CB 0.823 69.692 68.868 0.001 0.000 1.061 75 T HN 0.860 nan 8.240 nan 0.000 0.518 76 G N -0.873 107.930 108.800 0.006 0.000 2.592 76 G HA2 0.440 4.400 3.960 0.001 0.000 0.685 76 G HA3 0.440 4.400 3.960 0.001 0.000 0.685 76 G C 0.351 175.257 174.900 0.010 0.000 1.278 76 G CA -0.035 45.072 45.100 0.012 0.000 0.822 76 G HN 1.263 nan 8.290 nan 0.000 0.652 77 S N 0.198 115.905 115.700 0.012 0.000 2.558 77 S HA 0.370 4.840 4.470 0.001 0.000 0.217 77 S C 1.246 175.856 174.600 0.016 0.000 0.975 77 S CA 1.421 59.628 58.200 0.010 0.000 0.912 77 S CB -0.216 62.989 63.200 0.009 0.000 0.776 77 S HN 1.281 nan 8.310 nan 0.000 0.526 78 Q N -0.510 119.306 119.800 0.026 0.000 2.524 78 Q HA 0.580 4.921 4.340 0.001 0.000 0.246 78 Q C 1.104 177.130 176.000 0.043 0.000 1.063 78 Q CA 0.082 55.909 55.803 0.039 0.000 0.945 78 Q CB 0.644 29.413 28.738 0.053 0.000 1.292 78 Q HN 0.105 nan 8.270 nan 0.000 0.518 79 A N 1.180 124.032 122.820 0.052 0.000 1.902 79 A HA -0.275 4.045 4.320 0.001 0.000 0.217 79 A C 1.953 179.567 177.584 0.051 0.000 1.181 79 A CA 1.983 54.048 52.037 0.047 0.000 0.623 79 A CB -1.128 17.904 19.000 0.054 0.000 0.818 79 A HN 1.027 nan 8.150 nan 0.000 0.443 80 H N -0.141 118.922 119.070 -0.011 0.000 2.319 80 H HA -0.008 4.549 4.556 0.001 0.000 0.299 80 H C 2.134 177.435 175.328 -0.045 0.000 1.092 80 H CA 2.225 58.258 56.048 -0.025 0.000 1.302 80 H CB -0.190 29.559 29.762 -0.022 0.000 1.373 80 H HN 0.396 nan 8.280 nan 0.000 0.497 81 A N 0.471 123.278 122.820 -0.021 0.000 1.898 81 A HA 0.119 4.440 4.320 0.001 0.000 0.214 81 A C 2.561 180.090 177.584 -0.091 0.000 1.183 81 A CA 1.223 53.213 52.037 -0.078 0.000 0.622 81 A CB -1.141 17.864 19.000 0.007 0.000 0.824 81 A HN 0.590 nan 8.150 nan 0.000 0.444 82 A N -0.180 122.610 122.820 -0.050 0.000 1.930 82 A HA -0.007 4.313 4.320 0.001 0.000 0.217 82 A C 2.149 179.698 177.584 -0.059 0.000 1.175 82 A CA 1.416 53.427 52.037 -0.042 0.000 0.627 82 A CB -0.579 18.410 19.000 -0.018 0.000 0.815 82 A HN 0.453 nan 8.150 nan 0.000 0.443 83 L N -0.912 120.266 121.223 -0.075 0.000 2.056 83 L HA -0.147 4.193 4.340 0.001 0.000 0.207 83 L C 2.923 179.728 176.870 -0.108 0.000 1.078 83 L CA 1.462 56.255 54.840 -0.079 0.000 0.749 83 L CB -0.405 41.611 42.059 -0.072 0.000 0.901 83 L HN 0.484 nan 8.230 nan 0.000 0.433 84 S N -0.255 115.340 115.700 -0.174 0.000 2.356 84 S HA -0.176 4.295 4.470 0.001 0.000 0.223 84 S C 2.158 176.684 174.600 -0.123 0.000 1.032 84 S CA 1.202 59.284 58.200 -0.197 0.000 1.005 84 S CB -0.063 62.948 63.200 -0.316 0.000 0.867 84 S HN 0.297 nan 8.310 nan 0.000 0.449 85 R N 0.605 121.046 120.500 -0.099 0.000 2.073 85 R HA -0.118 4.222 4.340 0.001 0.000 0.234 85 R C 2.716 178.987 176.300 -0.049 0.000 1.134 85 R CA 1.640 57.702 56.100 -0.064 0.000 0.952 85 R CB -0.529 29.741 30.300 -0.050 0.000 0.850 85 R HN 0.603 nan 8.270 nan 0.000 0.433 86 Q N 1.206 120.977 119.800 -0.048 0.000 2.096 86 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 86 Q C 1.509 177.488 176.000 -0.035 0.000 0.982 86 Q CA 1.806 57.588 55.803 -0.036 0.000 0.850 86 Q CB 0.073 28.790 28.738 -0.034 0.000 0.901 86 Q HN 0.429 nan 8.270 nan 0.000 0.422 87 E N 0.018 120.191 120.200 -0.045 0.000 2.107 87 E HA -0.148 4.202 4.350 0.001 0.000 0.191 87 E C 1.646 178.227 176.600 -0.031 0.000 0.982 87 E CA 0.889 57.266 56.400 -0.038 0.000 0.809 87 E CB 0.124 29.797 29.700 -0.044 0.000 0.756 87 E HN 0.437 nan 8.360 nan 0.000 0.459 88 Q N 0.232 120.010 119.800 -0.037 0.000 2.322 88 Q HA 0.022 4.363 4.340 0.001 0.000 0.203 88 Q C 1.691 177.679 176.000 -0.019 0.000 0.923 88 Q CA 0.287 56.075 55.803 -0.025 0.000 0.949 88 Q CB 0.398 29.117 28.738 -0.032 0.000 1.039 88 Q HN 0.197 nan 8.270 nan 0.000 0.496 89 S N -0.977 114.711 115.700 -0.020 0.000 2.469 89 S HA -0.081 4.390 4.470 0.001 0.000 0.238 89 S C 1.692 176.286 174.600 -0.010 0.000 0.998 89 S CA 1.023 59.213 58.200 -0.016 0.000 0.957 89 S CB 0.047 63.237 63.200 -0.016 0.000 0.764 89 S HN 0.115 nan 8.310 nan 0.000 0.514 90 S N 0.679 116.374 115.700 -0.008 0.000 2.575 90 S HA 0.281 4.752 4.470 0.001 0.000 0.215 90 S C 0.280 174.879 174.600 -0.001 0.000 0.966 90 S CA -0.261 57.936 58.200 -0.004 0.000 0.911 90 S CB 0.134 63.332 63.200 -0.003 0.000 0.780 90 S HN 0.383 nan 8.310 nan 0.000 0.514 91 V N 3.405 123.319 119.914 -0.001 0.000 2.427 91 V HA 0.168 4.289 4.120 0.001 0.000 0.268 91 V C 0.049 176.143 176.094 -0.000 0.000 1.046 91 V CA -0.776 61.526 62.300 0.003 0.000 0.970 91 V CB 0.830 32.656 31.823 0.006 0.000 1.001 91 V HN 0.176 nan 8.190 nan 0.000 0.476 92 D N 3.805 124.205 120.400 0.001 0.000 2.344 92 D HA 0.118 4.759 4.640 0.001 0.000 0.253 92 D C 1.168 177.468 176.300 -0.001 0.000 1.255 92 D CA 0.317 54.317 54.000 -0.001 0.000 0.894 92 D CB 1.273 42.073 40.800 -0.001 0.000 1.067 92 D HN 0.480 nan 8.370 nan 0.000 0.492 93 S N 2.877 118.576 115.700 -0.002 0.000 2.453 93 S HA -0.110 4.361 4.470 0.001 0.000 0.231 93 S C 1.401 176.000 174.600 -0.001 0.000 1.005 93 S CA 0.566 58.765 58.200 -0.002 0.000 0.949 93 S CB 0.074 63.273 63.200 -0.003 0.000 0.774 93 S HN 0.509 nan 8.310 nan 0.000 0.510 94 E N 1.544 121.743 120.200 -0.002 0.000 2.435 94 E HA 0.094 4.444 4.350 0.001 0.000 0.195 94 E C 0.542 177.142 176.600 -0.001 0.000 1.029 94 E CA -0.029 56.370 56.400 -0.002 0.000 0.865 94 E CB -0.008 29.691 29.700 -0.002 0.000 0.833 94 E HN 0.192 nan 8.360 nan 0.000 0.510 95 N N 1.609 120.309 118.700 -0.001 0.000 2.402 95 N HA -0.056 4.685 4.740 0.001 0.000 0.259 95 N C 0.435 175.944 175.510 -0.002 0.000 1.167 95 N CA 0.244 53.293 53.050 -0.002 0.000 0.949 95 N CB 0.500 38.986 38.487 -0.001 0.000 1.212 95 N HN 0.047 nan 8.380 nan 0.000 0.493 96 E N 2.625 122.824 120.200 -0.002 0.000 2.106 96 E HA -0.177 4.174 4.350 0.001 0.000 0.192 96 E C 1.483 178.082 176.600 -0.003 0.000 0.984 96 E CA 0.600 56.998 56.400 -0.002 0.000 0.806 96 E CB 0.123 29.822 29.700 -0.002 0.000 0.750 96 E HN 0.567 nan 8.360 nan 0.000 0.458 97 R N 1.179 121.677 120.500 -0.004 0.000 2.073 97 R HA -0.146 4.195 4.340 0.001 0.000 0.234 97 R C 2.444 178.740 176.300 -0.006 0.000 1.134 97 R CA 0.982 57.079 56.100 -0.005 0.000 0.952 97 R CB -0.702 29.595 30.300 -0.005 0.000 0.850 97 R HN 0.204 nan 8.270 nan 0.000 0.433 98 L N 0.954 122.174 121.223 -0.005 0.000 2.017 98 L HA -0.054 4.287 4.340 0.001 0.000 0.208 98 L C 2.413 179.280 176.870 -0.005 0.000 1.073 98 L CA 2.345 57.182 54.840 -0.005 0.000 0.745 98 L CB -0.858 41.199 42.059 -0.003 0.000 0.894 98 L HN 0.215 nan 8.230 nan 0.000 0.432 99 A N -1.016 121.802 122.820 -0.002 0.000 1.908 99 A HA -0.312 4.009 4.320 0.001 0.000 0.218 99 A C 2.348 179.931 177.584 -0.002 0.000 1.181 99 A CA 2.037 54.074 52.037 -0.001 0.000 0.627 99 A CB -0.766 18.234 19.000 0.000 0.000 0.818 99 A HN 0.688 nan 8.150 nan 0.000 0.445 100 Q N -0.877 118.921 119.800 -0.003 0.000 2.123 100 Q HA -0.037 4.304 4.340 0.001 0.000 0.199 100 Q C 2.169 178.164 176.000 -0.008 0.000 0.966 100 Q CA 1.285 57.085 55.803 -0.004 0.000 0.845 100 Q CB -0.312 28.423 28.738 -0.004 0.000 0.907 100 Q HN 0.618 nan 8.270 nan 0.000 0.439 101 A N 0.456 123.269 122.820 -0.012 0.000 1.972 101 A HA -0.131 4.190 4.320 0.001 0.000 0.219 101 A C 1.962 179.529 177.584 -0.028 0.000 1.169 101 A CA 0.979 53.004 52.037 -0.020 0.000 0.635 101 A CB -0.524 18.463 19.000 -0.021 0.000 0.810 101 A HN 0.429 nan 8.150 nan 0.000 0.446 102 L N -1.224 119.987 121.223 -0.021 0.000 2.072 102 L HA -0.135 4.206 4.340 0.001 0.000 0.205 102 L C 2.859 179.721 176.870 -0.013 0.000 1.079 102 L CA 1.155 55.981 54.840 -0.023 0.000 0.752 102 L CB -0.451 41.606 42.059 -0.003 0.000 0.906 102 L HN 0.333 nan 8.230 nan 0.000 0.436 103 R N 0.127 120.626 120.500 -0.001 0.000 2.073 103 R HA -0.179 4.162 4.340 0.001 0.000 0.234 103 R C 2.173 178.477 176.300 0.006 0.000 1.134 103 R CA 1.584 57.689 56.100 0.008 0.000 0.952 103 R CB -0.313 29.992 30.300 0.008 0.000 0.850 103 R HN 0.448 nan 8.270 nan 0.000 0.433 104 E N -0.447 119.751 120.200 -0.003 0.000 2.106 104 E HA -0.108 4.243 4.350 0.001 0.000 0.192 104 E C 2.085 178.680 176.600 -0.009 0.000 0.984 104 E CA 0.996 57.394 56.400 -0.005 0.000 0.806 104 E CB -0.138 29.556 29.700 -0.010 0.000 0.750 104 E HN 0.478 nan 8.360 nan 0.000 0.458 105 G N 1.476 110.258 108.800 -0.030 0.000 2.418 105 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 105 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 105 G C 1.485 176.362 174.900 -0.039 0.000 1.158 105 G CA 0.560 45.623 45.100 -0.062 0.000 0.771 105 G HN 0.110 nan 8.290 nan 0.000 0.545 106 N N 1.267 119.956 118.700 -0.018 0.000 2.084 106 N HA -0.099 4.642 4.740 0.001 0.000 0.190 106 N C 2.558 178.141 175.510 0.122 0.000 1.030 106 N CA 1.353 54.438 53.050 0.058 0.000 0.849 106 N CB -0.508 38.020 38.487 0.069 0.000 1.012 106 N HN 0.296 nan 8.380 nan 0.000 0.423 107 A N 1.544 124.408 122.820 0.073 0.000 1.902 107 A HA -0.122 4.198 4.320 0.001 0.000 0.217 107 A C 2.285 179.908 177.584 0.066 0.000 1.181 107 A CA 1.232 53.309 52.037 0.067 0.000 0.623 107 A CB -0.452 18.570 19.000 0.035 0.000 0.818 107 A HN 0.247 nan 8.150 nan 0.000 0.443 108 R N -2.350 118.181 120.500 0.051 0.000 2.081 108 R HA -0.148 4.193 4.340 0.001 0.000 0.235 108 R C 2.172 178.506 176.300 0.057 0.000 1.131 108 R CA 1.706 57.822 56.100 0.027 0.000 0.960 108 R CB -0.494 29.811 30.300 0.008 0.000 0.856 108 R HN 0.710 nan 8.270 nan 0.000 0.436 109 Y N 1.889 122.206 120.300 0.028 0.000 2.200 109 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 109 Y C 1.859 177.869 175.900 0.184 0.000 1.137 109 Y CA 1.633 59.824 58.100 0.152 0.000 1.163 109 Y CB 0.033 38.595 38.460 0.171 0.000 0.988 109 Y HN 0.047 nan 8.280 nan 0.000 0.518 110 E N -0.162 120.233 120.200 0.324 0.000 2.106 110 E HA -0.177 4.174 4.350 0.001 0.000 0.192 110 E C 2.324 178.957 176.600 0.055 0.000 0.984 110 E CA 0.901 57.433 56.400 0.220 0.000 0.806 110 E CB -0.300 29.521 29.700 0.201 0.000 0.750 110 E HN 0.565 nan 8.360 nan 0.000 0.458 111 A N 1.301 124.126 122.820 0.009 0.000 1.972 111 A HA -0.188 4.132 4.320 0.001 0.000 0.219 111 A C 2.092 179.591 177.584 -0.142 0.000 1.169 111 A CA 1.640 53.648 52.037 -0.049 0.000 0.635 111 A CB -0.282 18.692 19.000 -0.043 0.000 0.810 111 A HN 0.031 nan 8.150 nan 0.000 0.446 112 R N -1.713 118.630 120.500 -0.261 0.000 2.066 112 R HA 0.103 4.443 4.340 0.001 0.000 0.224 112 R C 1.046 176.960 176.300 -0.644 0.000 1.122 112 R CA 1.668 57.442 56.100 -0.542 0.000 0.974 112 R CB -0.378 29.426 30.300 -0.826 0.000 0.871 112 R HN 0.413 nan 8.270 nan 0.000 0.435 113 F N -1.072 118.703 119.950 -0.292 0.000 2.720 113 F HA 0.416 4.943 4.527 0.001 0.000 0.301 113 F C 1.331 177.055 175.800 -0.127 0.000 1.103 113 F CA 0.328 58.161 58.000 -0.277 0.000 1.291 113 F CB 0.898 39.565 39.000 -0.555 0.000 1.086 113 F HN 0.293 nan 8.300 nan 0.000 0.592 114 G N 1.599 110.437 108.800 0.063 0.000 2.147 114 G HA2 -0.286 3.675 3.960 0.001 0.000 0.244 114 G HA3 -0.286 3.675 3.960 0.001 0.000 0.244 114 G C 0.259 175.232 174.900 0.122 0.000 1.005 114 G CA 0.340 45.486 45.100 0.076 0.000 0.713 114 G HN 0.568 nan 8.290 nan 0.000 0.515 115 R N -1.847 118.778 120.500 0.207 0.000 2.781 115 R HA 0.720 5.060 4.340 0.001 0.000 0.269 115 R C -0.475 176.039 176.300 0.358 0.000 1.025 115 R CA -0.863 55.375 56.100 0.229 0.000 0.914 115 R CB 1.013 31.426 30.300 0.188 0.000 1.236 115 R HN 0.258 nan 8.270 nan 0.000 0.465 116 V N 1.887 121.943 119.914 0.236 0.000 2.740 116 V HA 0.049 4.169 4.120 0.001 0.000 0.303 116 V C 0.158 176.323 176.094 0.119 0.000 1.054 116 V CA 0.040 62.463 62.300 0.206 0.000 1.106 116 V CB 0.054 31.964 31.823 0.147 0.000 0.957 116 V HN 0.587 nan 8.190 nan 0.000 0.486 117 F N 6.422 126.232 119.950 -0.234 0.000 2.541 117 F HA 0.409 4.936 4.527 0.000 0.000 0.378 117 F C -0.253 175.336 175.800 -0.351 0.000 1.068 117 F CA -0.435 57.119 58.000 -0.743 0.000 1.199 117 F CB 0.470 38.983 39.000 -0.811 0.000 1.091 117 F HN 0.385 nan 8.300 nan 0.000 0.555 118 L N 9.016 129.652 121.223 -0.978 0.000 2.313 118 L HA 0.664 5.004 4.340 0.001 0.000 0.283 118 L C -1.449 174.864 176.870 -0.927 0.000 1.013 118 L CA -0.419 53.944 54.840 -0.795 0.000 0.816 118 L CB 1.176 42.890 42.059 -0.574 0.000 1.236 118 L HN 0.729 nan 8.230 nan 0.000 0.419 119 I N 3.989 124.159 120.570 -0.667 0.000 2.722 119 I HA 0.438 4.609 4.170 0.001 0.000 0.295 119 I C -0.669 175.321 176.117 -0.212 0.000 1.161 119 I CA -0.911 60.129 61.300 -0.435 0.000 1.032 119 I CB 1.605 39.376 38.000 -0.382 0.000 1.244 119 I HN 0.640 nan 8.210 nan 0.000 0.421 120 R N 5.686 126.098 120.500 -0.147 0.000 2.435 120 R HA 0.214 4.554 4.340 0.001 0.000 0.325 120 R C 0.275 176.542 176.300 -0.055 0.000 1.149 120 R CA 0.669 56.718 56.100 -0.085 0.000 0.995 120 R CB 0.717 30.975 30.300 -0.070 0.000 1.008 120 R HN 0.841 nan 8.270 nan 0.000 0.470 121 A N 4.884 127.681 122.820 -0.040 0.000 2.067 121 A HA -0.053 4.267 4.320 0.001 0.000 0.217 121 A C 1.039 178.612 177.584 -0.017 0.000 1.156 121 A CA 0.344 52.369 52.037 -0.021 0.000 0.683 121 A CB -0.109 18.883 19.000 -0.013 0.000 0.808 121 A HN 0.702 nan 8.150 nan 0.000 0.455 122 K N 0.296 120.682 120.400 -0.023 0.000 2.466 122 K HA 0.175 4.496 4.320 0.001 0.000 0.278 122 K C 1.065 177.656 176.600 -0.015 0.000 1.048 122 K CA 0.881 57.156 56.287 -0.020 0.000 1.088 122 K CB -0.363 32.124 32.500 -0.023 0.000 0.884 122 K HN 0.771 nan 8.250 nan 0.000 0.478 123 G N 3.865 112.658 108.800 -0.011 0.000 2.179 123 G HA2 -0.294 3.666 3.960 0.001 0.000 0.260 123 G HA3 -0.294 3.666 3.960 0.001 0.000 0.260 123 G C -0.118 174.780 174.900 -0.004 0.000 0.977 123 G CA 0.158 45.253 45.100 -0.008 0.000 0.641 123 G HN 0.659 nan 8.290 nan 0.000 0.533 124 R N 1.083 121.582 120.500 -0.002 0.000 2.346 124 R HA 0.551 4.892 4.340 0.001 0.000 0.311 124 R C 0.885 177.189 176.300 0.008 0.000 0.983 124 R CA 0.248 56.351 56.100 0.005 0.000 0.880 124 R CB 1.427 31.733 30.300 0.010 0.000 1.100 124 R HN 0.459 nan 8.270 nan 0.000 0.453 125 S N 1.065 116.770 115.700 0.008 0.000 2.600 125 S HA 0.090 4.561 4.470 0.001 0.000 0.265 125 S C 1.468 176.077 174.600 0.015 0.000 1.325 125 S CA -0.243 57.962 58.200 0.008 0.000 1.002 125 S CB 1.379 64.582 63.200 0.006 0.000 0.921 125 S HN 0.741 nan 8.310 nan 0.000 0.554 126 G N 0.711 109.518 108.800 0.013 0.000 2.450 126 G HA2 -0.160 3.800 3.960 0.001 0.000 0.220 126 G HA3 -0.160 3.800 3.960 0.001 0.000 0.220 126 G C 1.280 176.189 174.900 0.014 0.000 1.130 126 G CA 0.580 45.690 45.100 0.016 0.000 0.760 126 G HN 0.780 nan 8.290 nan 0.000 0.557 127 E N 0.463 120.668 120.200 0.009 0.000 2.072 127 E HA -0.113 4.238 4.350 0.001 0.000 0.191 127 E C 2.207 178.813 176.600 0.011 0.000 0.985 127 E CA 0.959 57.362 56.400 0.006 0.000 0.801 127 E CB -0.371 29.331 29.700 0.003 0.000 0.750 127 E HN 0.690 nan 8.360 nan 0.000 0.452 128 E N 0.749 120.959 120.200 0.016 0.000 2.077 128 E HA -0.157 4.194 4.350 0.001 0.000 0.193 128 E C 2.246 178.871 176.600 0.041 0.000 0.989 128 E CA 0.737 57.150 56.400 0.023 0.000 0.800 128 E CB -0.062 29.651 29.700 0.020 0.000 0.746 128 E HN 0.181 nan 8.360 nan 0.000 0.452 129 I N 0.682 121.284 120.570 0.054 0.000 2.179 129 I HA -0.262 3.909 4.170 0.001 0.000 0.242 129 I C 2.549 178.709 176.117 0.073 0.000 1.088 129 I CA 0.531 61.894 61.300 0.104 0.000 1.357 129 I CB -0.217 37.854 38.000 0.119 0.000 1.051 129 I HN 0.234 nan 8.210 nan 0.000 0.409 130 L N 0.608 121.841 121.223 0.016 0.000 2.046 130 L HA -0.258 4.083 4.340 0.001 0.000 0.208 130 L C 2.480 179.325 176.870 -0.041 0.000 1.077 130 L CA 1.895 56.712 54.840 -0.038 0.000 0.747 130 L CB -0.591 41.451 42.059 -0.028 0.000 0.896 130 L HN 0.228 nan 8.230 nan 0.000 0.432 131 Q N -0.913 118.881 119.800 -0.010 0.000 2.124 131 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 131 Q C 2.275 178.276 176.000 0.002 0.000 0.977 131 Q CA 1.625 57.423 55.803 -0.007 0.000 0.850 131 Q CB -0.344 28.395 28.738 0.003 0.000 0.901 131 Q HN 0.698 nan 8.270 nan 0.000 0.429 132 A N 0.805 123.648 122.820 0.038 0.000 1.898 132 A HA -0.162 4.158 4.320 0.001 0.000 0.216 132 A C 2.020 179.651 177.584 0.079 0.000 1.181 132 A CA 0.942 53.032 52.037 0.088 0.000 0.620 132 A CB -0.707 18.389 19.000 0.160 0.000 0.819 132 A HN 0.413 nan 8.150 nan 0.000 0.442 133 L N -0.513 120.680 121.223 -0.051 0.000 2.012 133 L HA -0.181 4.160 4.340 0.001 0.000 0.210 133 L C 2.640 179.403 176.870 -0.179 0.000 1.073 133 L CA 2.258 56.847 54.840 -0.420 0.000 0.748 133 L CB -0.504 41.112 42.059 -0.739 0.000 0.891 133 L HN 0.407 nan 8.230 nan 0.000 0.431 134 T N -0.717 113.771 114.554 -0.110 0.000 2.746 134 T HA -0.257 4.094 4.350 0.001 0.000 0.267 134 T C 1.910 176.585 174.700 -0.041 0.000 1.039 134 T CA 1.681 63.745 62.100 -0.060 0.000 1.142 134 T CB -0.274 68.565 68.868 -0.048 0.000 0.866 134 T HN 0.349 nan 8.240 nan 0.000 0.444 135 R N 0.924 121.397 120.500 -0.046 0.000 2.081 135 R HA -0.008 4.332 4.340 0.001 0.000 0.235 135 R C 2.431 178.628 176.300 -0.172 0.000 1.131 135 R CA 1.295 57.346 56.100 -0.082 0.000 0.960 135 R CB -0.061 30.203 30.300 -0.061 0.000 0.856 135 R HN 0.279 nan 8.270 nan 0.000 0.436 136 R N 0.165 120.610 120.500 -0.093 0.000 2.235 136 R HA 0.024 4.364 4.340 0.001 0.000 0.213 136 R C 2.152 178.549 176.300 0.161 0.000 1.059 136 R CA 0.581 56.639 56.100 -0.070 0.000 0.997 136 R CB -0.081 30.373 30.300 0.256 0.000 0.884 136 R HN 0.276 nan 8.270 nan 0.000 0.462 137 L N 0.573 121.902 121.223 0.177 0.000 2.362 137 L HA -0.170 4.171 4.340 0.001 0.000 0.219 137 L C 1.720 178.692 176.870 0.170 0.000 1.134 137 L CA 1.239 56.230 54.840 0.252 0.000 0.807 137 L CB -0.099 42.025 42.059 0.109 0.000 0.927 137 L HN 0.271 nan 8.230 nan 0.000 0.447 138 Q N -1.879 117.965 119.800 0.074 0.000 2.360 138 Q HA 0.062 4.403 4.340 0.001 0.000 0.202 138 Q C 0.078 176.159 176.000 0.135 0.000 0.915 138 Q CA -0.119 55.717 55.803 0.054 0.000 0.943 138 Q CB 0.263 28.996 28.738 -0.009 0.000 1.064 138 Q HN 0.562 nan 8.270 nan 0.000 0.511 139 H N 0.908 120.107 119.070 0.215 0.000 2.771 139 H HA 0.027 4.584 4.556 0.001 0.000 0.364 139 H C 0.677 176.154 175.328 0.247 0.000 1.133 139 H CA 0.018 56.179 56.048 0.188 0.000 1.423 139 H CB 0.822 30.658 29.762 0.124 0.000 1.425 139 H HN 0.094 nan 8.280 nan 0.000 0.606 140 T N -0.416 114.317 114.554 0.299 0.000 2.813 140 T HA 0.194 4.545 4.350 0.001 0.000 0.297 140 T C 1.545 176.401 174.700 0.261 0.000 1.036 140 T CA -0.419 61.811 62.100 0.216 0.000 1.044 140 T CB 1.129 70.064 68.868 0.112 0.000 0.993 140 T HN 0.711 nan 8.240 nan 0.000 0.535 141 A N 1.368 124.340 122.820 0.253 0.000 1.892 141 A HA -0.156 4.165 4.320 0.001 0.000 0.218 141 A C 2.042 179.669 177.584 0.072 0.000 1.188 141 A CA 2.010 54.194 52.037 0.244 0.000 0.631 141 A CB -1.047 18.053 19.000 0.168 0.000 0.822 141 A HN 0.913 nan 8.150 nan 0.000 0.447 142 D N -0.689 119.732 120.400 0.036 0.000 2.149 142 D HA -0.074 4.567 4.640 0.001 0.000 0.201 142 D C 1.928 178.180 176.300 -0.079 0.000 0.972 142 D CA 1.247 55.238 54.000 -0.015 0.000 0.835 142 D CB -0.400 40.398 40.800 -0.003 0.000 0.966 142 D HN 0.665 nan 8.370 nan 0.000 0.476 143 E N 0.323 120.454 120.200 -0.115 0.000 2.077 143 E HA -0.195 4.156 4.350 0.001 0.000 0.193 143 E C 1.861 178.189 176.600 -0.452 0.000 0.989 143 E CA 0.943 57.165 56.400 -0.297 0.000 0.800 143 E CB 0.103 29.588 29.700 -0.359 0.000 0.746 143 E HN 0.078 nan 8.360 nan 0.000 0.452 144 E N 0.609 120.597 120.200 -0.353 0.000 2.106 144 E HA -0.127 4.224 4.350 0.001 0.000 0.192 144 E C 1.964 178.430 176.600 -0.223 0.000 0.984 144 E CA 0.739 56.943 56.400 -0.326 0.000 0.806 144 E CB -0.153 29.153 29.700 -0.657 0.000 0.750 144 E HN 0.024 nan 8.360 nan 0.000 0.458 145 V N 1.035 120.848 119.914 -0.168 0.000 2.287 145 V HA -0.316 3.805 4.120 0.001 0.000 0.248 145 V C 2.407 178.453 176.094 -0.080 0.000 1.053 145 V CA 1.993 64.237 62.300 -0.094 0.000 1.027 145 V CB -1.094 30.700 31.823 -0.048 0.000 0.646 145 V HN 0.460 nan 8.190 nan 0.000 0.447 146 A N -0.521 122.240 122.820 -0.099 0.000 1.858 146 A HA -0.292 4.029 4.320 0.001 0.000 0.216 146 A C 2.304 179.841 177.584 -0.079 0.000 1.190 146 A CA 2.121 54.111 52.037 -0.079 0.000 0.617 146 A CB -0.554 18.391 19.000 -0.092 0.000 0.827 146 A HN 0.627 nan 8.150 nan 0.000 0.443 147 E N -0.343 119.791 120.200 -0.111 0.000 2.106 147 E HA -0.068 4.282 4.350 0.001 0.000 0.192 147 E C 2.135 178.694 176.600 -0.068 0.000 0.984 147 E CA 0.908 57.268 56.400 -0.066 0.000 0.806 147 E CB -0.251 29.439 29.700 -0.016 0.000 0.750 147 E HN 0.527 nan 8.360 nan 0.000 0.458 148 A N 1.021 123.791 122.820 -0.084 0.000 1.908 148 A HA -0.174 4.147 4.320 0.001 0.000 0.218 148 A C 2.179 179.705 177.584 -0.097 0.000 1.181 148 A CA 1.197 53.164 52.037 -0.116 0.000 0.627 148 A CB -0.696 18.244 19.000 -0.100 0.000 0.818 148 A HN 0.321 nan 8.150 nan 0.000 0.445 149 L N -0.898 120.297 121.223 -0.047 0.000 2.093 149 L HA -0.181 4.160 4.340 0.001 0.000 0.208 149 L C 3.086 179.970 176.870 0.023 0.000 1.085 149 L CA 0.937 55.789 54.840 0.021 0.000 0.755 149 L CB -0.459 41.639 42.059 0.066 0.000 0.904 149 L HN 0.451 nan 8.230 nan 0.000 0.435 150 A N -0.785 122.024 122.820 -0.020 0.000 1.902 150 A HA -0.221 4.100 4.320 0.001 0.000 0.217 150 A C 2.246 179.802 177.584 -0.047 0.000 1.181 150 A CA 1.317 53.334 52.037 -0.032 0.000 0.623 150 A CB -0.344 18.634 19.000 -0.037 0.000 0.818 150 A HN 0.383 nan 8.150 nan 0.000 0.443 151 Q N -0.989 118.768 119.800 -0.072 0.000 2.119 151 Q HA -0.120 4.220 4.340 0.001 0.000 0.201 151 Q C 2.100 178.039 176.000 -0.102 0.000 0.972 151 Q CA 1.259 57.000 55.803 -0.103 0.000 0.847 151 Q CB -0.602 28.037 28.738 -0.165 0.000 0.903 151 Q HN 0.583 nan 8.270 nan 0.000 0.433 152 L N 1.135 122.305 121.223 -0.088 0.000 2.083 152 L HA -0.163 4.178 4.340 0.001 0.000 0.209 152 L C 2.314 179.206 176.870 0.037 0.000 1.083 152 L CA 1.661 56.465 54.840 -0.059 0.000 0.752 152 L CB -0.249 41.777 42.059 -0.054 0.000 0.899 152 L HN 0.046 nan 8.230 nan 0.000 0.433 153 R N -0.634 119.900 120.500 0.057 0.000 2.081 153 R HA -0.142 4.199 4.340 0.001 0.000 0.235 153 R C 2.167 178.423 176.300 -0.073 0.000 1.131 153 R CA 1.594 57.673 56.100 -0.035 0.000 0.960 153 R CB -0.365 29.869 30.300 -0.110 0.000 0.856 153 R HN 0.521 nan 8.270 nan 0.000 0.436 154 E N 0.649 120.812 120.200 -0.062 0.000 2.051 154 E HA -0.188 4.162 4.350 0.001 0.000 0.192 154 E C 2.076 178.639 176.600 -0.061 0.000 0.991 154 E CA 1.206 57.569 56.400 -0.062 0.000 0.799 154 E CB -0.117 29.549 29.700 -0.057 0.000 0.748 154 E HN 0.310 nan 8.360 nan 0.000 0.449 155 I N 0.958 121.488 120.570 -0.066 0.000 2.163 155 I HA -0.273 3.898 4.170 0.001 0.000 0.243 155 I C 2.475 178.552 176.117 -0.067 0.000 1.085 155 I CA 1.247 62.510 61.300 -0.062 0.000 1.347 155 I CB -0.459 37.501 38.000 -0.067 0.000 1.044 155 I HN 0.109 nan 8.210 nan 0.000 0.408 156 T N 0.751 115.248 114.554 -0.094 0.000 2.720 156 T HA -0.168 4.183 4.350 0.001 0.000 0.268 156 T C 1.932 176.572 174.700 -0.100 0.000 1.037 156 T CA 1.285 63.289 62.100 -0.161 0.000 1.144 156 T CB -0.124 68.569 68.868 -0.293 0.000 0.864 156 T HN 0.151 nan 8.240 nan 0.000 0.444 157 M N 0.758 120.315 119.600 -0.071 0.000 2.132 157 M HA 0.096 4.576 4.480 0.001 0.000 0.263 157 M C 2.341 178.627 176.300 -0.023 0.000 1.065 157 M CA 1.236 56.520 55.300 -0.026 0.000 1.122 157 M CB -1.432 31.143 32.600 -0.042 0.000 1.365 157 M HN 0.251 nan 8.290 nan 0.000 0.411 158 L N -0.682 120.521 121.223 -0.034 0.000 2.042 158 L HA -0.241 4.100 4.340 0.001 0.000 0.210 158 L C 2.698 179.555 176.870 -0.022 0.000 1.076 158 L CA 1.331 56.153 54.840 -0.029 0.000 0.749 158 L CB -0.604 41.436 42.059 -0.032 0.000 0.893 158 L HN 0.304 nan 8.230 nan 0.000 0.432 159 R N -0.479 120.009 120.500 -0.019 0.000 2.075 159 R HA -0.170 4.171 4.340 0.001 0.000 0.232 159 R C 2.220 178.525 176.300 0.009 0.000 1.126 159 R CA 1.192 57.288 56.100 -0.006 0.000 0.963 159 R CB -0.509 29.789 30.300 -0.003 0.000 0.858 159 R HN 0.179 nan 8.270 nan 0.000 0.435 160 L N 1.735 122.977 121.223 0.031 0.000 2.046 160 L HA -0.153 4.188 4.340 0.001 0.000 0.208 160 L C 1.669 178.514 176.870 -0.041 0.000 1.077 160 L CA 1.846 56.706 54.840 0.032 0.000 0.747 160 L CB -0.333 41.799 42.059 0.123 0.000 0.896 160 L HN 0.094 nan 8.230 nan 0.000 0.432 161 E N -0.727 119.452 120.200 -0.035 0.000 2.153 161 E HA -0.156 4.195 4.350 0.001 0.000 0.194 161 E C 1.993 178.567 176.600 -0.043 0.000 0.988 161 E CA 0.980 57.351 56.400 -0.048 0.000 0.811 161 E CB -0.443 29.234 29.700 -0.038 0.000 0.746 161 E HN 0.682 nan 8.360 nan 0.000 0.466 162 G N 0.117 108.898 108.800 -0.032 0.000 2.623 162 G HA2 -0.020 3.941 3.960 0.001 0.000 0.214 162 G HA3 -0.020 3.941 3.960 0.001 0.000 0.214 162 G C 1.434 176.317 174.900 -0.028 0.000 1.138 162 G CA 0.543 45.628 45.100 -0.025 0.000 0.794 162 G HN 0.307 nan 8.290 nan 0.000 0.535 163 A N -0.065 122.731 122.820 -0.040 0.000 1.956 163 A HA 0.459 4.780 4.320 0.001 0.000 0.212 163 A C 0.695 178.229 177.584 -0.085 0.000 1.188 163 A CA 0.514 52.522 52.037 -0.048 0.000 0.675 163 A CB 0.237 19.213 19.000 -0.041 0.000 0.845 163 A HN 0.185 nan 8.150 nan 0.000 0.455 164 I N 0.051 120.541 120.570 -0.134 0.000 2.406 164 I HA 0.475 4.646 4.170 0.001 0.000 0.290 164 I C 0.690 176.746 176.117 -0.101 0.000 0.999 164 I CA -0.446 60.751 61.300 -0.171 0.000 1.124 164 I CB 0.623 38.396 38.000 -0.379 0.000 1.289 164 I HN 0.144 nan 8.210 nan 0.000 0.441 165 G N 5.091 113.860 108.800 -0.051 0.000 2.532 165 G HA2 0.416 4.377 3.960 0.001 0.000 0.291 165 G HA3 0.416 4.377 3.960 0.001 0.000 0.291 165 G C 0.075 174.969 174.900 -0.009 0.000 1.349 165 G CA -0.331 44.755 45.100 -0.023 0.000 1.038 165 G HN 0.540 nan 8.290 nan 0.000 0.518 166 E N 0.000 120.204 120.200 0.006 0.000 2.725 166 E HA 0.000 4.351 4.350 0.001 0.000 0.291 166 E CA 0.000 56.412 56.400 0.019 0.000 0.976 166 E CB 0.000 29.711 29.700 0.018 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440