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 2pq5_1_A DATA FIRST_RESID 25 DATA SEQUENCE PPTLASLQRL LWVRQAATLN HIDEVWPSLF LGDAYAARDK SKLIQLGITH DATA SEQUENCE VVNAAAGKFQ VDTGAKFYRG MSLEYYGIEA DDNPFFDLSV YFLPVARYIR DATA SEQUENCE AALSVPQGRV LVHCAMGVSR SATLVLAFLM IYENMTLVEA IQTVQAHRNI DATA SEQUENCE CPNSGFLRQL QVLDNRLGR 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.297 177.300 -0.004 0.000 1.155 25 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 25 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 26 P HA 0.428 nan 4.420 nan 0.000 0.276 26 P C -0.187 177.113 177.300 0.001 0.000 1.244 26 P CA -0.019 63.081 63.100 -0.001 0.000 0.801 26 P CB 0.976 32.676 31.700 0.000 0.000 1.006 27 T N -1.341 113.215 114.554 0.002 0.000 2.824 27 T HA 0.244 4.589 4.350 -0.008 0.000 0.277 27 T C 1.393 176.097 174.700 0.006 0.000 0.975 27 T CA -0.849 61.253 62.100 0.002 0.000 0.966 27 T CB 0.700 69.568 68.868 0.000 0.000 1.054 27 T HN 0.270 nan 8.240 nan 0.000 0.533 28 L N 0.886 122.112 121.223 0.005 0.000 1.976 28 L HA -0.029 4.306 4.340 -0.008 0.000 0.209 28 L C 3.073 179.949 176.870 0.010 0.000 1.071 28 L CA 1.898 56.743 54.840 0.009 0.000 0.746 28 L CB -1.025 41.036 42.059 0.003 0.000 0.890 28 L HN 0.982 nan 8.230 nan 0.000 0.432 29 A N -0.328 122.494 122.820 0.004 0.000 1.940 29 A HA -0.340 3.975 4.320 -0.008 0.000 0.221 29 A C 2.429 180.020 177.584 0.011 0.000 1.190 29 A CA 2.628 54.666 52.037 0.001 0.000 0.647 29 A CB -1.072 17.924 19.000 -0.008 0.000 0.821 29 A HN 0.649 nan 8.150 nan 0.000 0.457 30 S N -0.299 115.408 115.700 0.013 0.000 2.402 30 S HA -0.047 4.418 4.470 -0.008 0.000 0.229 30 S C 1.816 176.435 174.600 0.031 0.000 1.021 30 S CA 1.415 59.627 58.200 0.020 0.000 0.974 30 S CB -0.645 62.563 63.200 0.013 0.000 0.800 30 S HN 0.481 nan 8.310 nan 0.000 0.484 31 L N 1.177 122.418 121.223 0.029 0.000 2.095 31 L HA -0.046 4.289 4.340 -0.008 0.000 0.204 31 L C 3.097 180.000 176.870 0.054 0.000 1.080 31 L CA 1.087 55.948 54.840 0.035 0.000 0.759 31 L CB -0.684 41.392 42.059 0.029 0.000 0.914 31 L HN 0.359 nan 8.230 nan 0.000 0.439 32 Q N -0.022 119.811 119.800 0.055 0.000 2.046 32 Q HA -0.205 4.130 4.340 -0.008 0.000 0.200 32 Q C 2.279 178.351 176.000 0.120 0.000 0.975 32 Q CA 1.088 56.936 55.803 0.074 0.000 0.836 32 Q CB -0.334 28.432 28.738 0.047 0.000 0.896 32 Q HN 0.411 nan 8.270 nan 0.000 0.428 33 R N 0.622 121.179 120.500 0.096 0.000 2.112 33 R HA -0.210 4.125 4.340 -0.008 0.000 0.242 33 R C 2.393 178.817 176.300 0.207 0.000 1.137 33 R CA 1.582 57.765 56.100 0.138 0.000 0.944 33 R CB -0.467 29.877 30.300 0.073 0.000 0.857 33 R HN 0.205 nan 8.270 nan 0.000 0.435 34 L N 1.230 122.528 121.223 0.126 0.000 2.012 34 L HA -0.168 4.167 4.340 -0.008 0.000 0.210 34 L C 2.116 179.043 176.870 0.094 0.000 1.073 34 L CA 1.649 56.547 54.840 0.096 0.000 0.748 34 L CB -0.450 41.641 42.059 0.054 0.000 0.891 34 L HN 0.212 nan 8.230 nan 0.000 0.431 35 L N -2.276 119.009 121.223 0.104 0.000 2.191 35 L HA -0.230 4.105 4.340 -0.008 0.000 0.212 35 L C 2.288 179.230 176.870 0.120 0.000 1.103 35 L CA 1.492 56.387 54.840 0.092 0.000 0.769 35 L CB -0.661 41.455 42.059 0.095 0.000 0.908 35 L HN 0.519 nan 8.230 nan 0.000 0.438 36 W N -0.035 121.267 121.300 0.005 0.000 2.501 36 W HA -0.078 4.583 4.660 0.001 0.000 0.309 36 W C 2.299 178.819 176.519 0.001 0.000 1.165 36 W CA 0.881 58.228 57.345 0.004 0.000 1.381 36 W CB -0.302 29.160 29.460 0.003 0.000 1.142 36 W HN -0.289 nan 8.180 nan 0.000 0.509 37 V N 1.694 121.728 119.914 0.200 0.000 2.453 37 V HA -0.188 3.927 4.120 -0.008 0.000 0.252 37 V C 1.690 177.643 176.094 -0.235 0.000 1.068 37 V CA 2.325 64.624 62.300 -0.002 0.000 1.070 37 V CB -1.642 30.287 31.823 0.177 0.000 0.664 37 V HN 0.273 nan 8.190 nan 0.000 0.461 38 R N 0.335 120.738 120.500 -0.161 0.000 2.312 38 R HA 0.688 5.023 4.340 -0.008 0.000 0.310 38 R C -0.330 175.864 176.300 -0.176 0.000 1.064 38 R CA -0.417 55.586 56.100 -0.162 0.000 0.983 38 R CB 0.301 30.548 30.300 -0.087 0.000 1.139 38 R HN 0.557 nan 8.270 nan 0.000 0.536 39 Q N 1.202 120.855 119.800 -0.245 0.000 2.296 39 Q HA 0.537 4.872 4.340 -0.008 0.000 0.254 39 Q C -0.819 175.072 176.000 -0.182 0.000 0.936 39 Q CA -0.658 55.026 55.803 -0.199 0.000 0.834 39 Q CB 2.242 30.843 28.738 -0.228 0.000 1.340 39 Q HN 0.883 nan 8.270 nan 0.000 0.428 40 A N 1.365 124.115 122.820 -0.117 0.000 2.387 40 A HA 0.473 4.788 4.320 -0.008 0.000 0.251 40 A C 1.123 178.657 177.584 -0.084 0.000 1.113 40 A CA 0.841 52.824 52.037 -0.090 0.000 0.794 40 A CB 0.141 19.106 19.000 -0.058 0.000 1.069 40 A HN 0.917 nan 8.150 nan 0.000 0.506 41 A N -0.447 122.334 122.820 -0.065 0.000 1.930 41 A HA 0.275 4.590 4.320 -0.008 0.000 0.217 41 A C 1.392 178.950 177.584 -0.043 0.000 1.175 41 A CA 2.098 54.103 52.037 -0.052 0.000 0.627 41 A CB -0.817 18.158 19.000 -0.041 0.000 0.815 41 A HN 1.644 nan 8.150 nan 0.000 0.443 42 T N -3.940 110.589 114.554 -0.042 0.000 2.907 42 T HA 0.621 4.966 4.350 -0.008 0.000 0.290 42 T C -1.014 173.661 174.700 -0.043 0.000 1.066 42 T CA -0.752 61.322 62.100 -0.043 0.000 1.012 42 T CB 1.444 70.281 68.868 -0.050 0.000 1.184 42 T HN 0.412 nan 8.240 nan 0.000 0.522 43 L N 1.971 123.161 121.223 -0.054 0.000 2.385 43 L HA 0.655 4.990 4.340 -0.008 0.000 0.273 43 L C -0.889 175.914 176.870 -0.111 0.000 0.990 43 L CA -0.502 54.309 54.840 -0.049 0.000 0.821 43 L CB 1.788 43.836 42.059 -0.019 0.000 1.279 43 L HN 0.755 nan 8.230 nan 0.000 0.412 44 N N 1.767 120.411 118.700 -0.093 0.000 2.413 44 N HA 0.287 5.022 4.740 -0.008 0.000 0.266 44 N C 0.703 176.140 175.510 -0.123 0.000 1.238 44 N CA -0.497 52.453 53.050 -0.166 0.000 0.972 44 N CB 0.422 38.879 38.487 -0.050 0.000 1.210 44 N HN 0.565 nan 8.380 nan 0.000 0.547 45 H N -0.182 118.924 119.070 0.061 0.000 2.403 45 H HA 0.260 4.814 4.556 -0.004 0.000 0.298 45 H C 0.320 175.722 175.328 0.124 0.000 1.059 45 H CA 0.600 56.708 56.048 0.099 0.000 1.363 45 H CB 0.725 30.587 29.762 0.167 0.000 1.410 45 H HN 0.379 nan 8.280 nan 0.000 0.528 46 I N 0.261 120.967 120.570 0.226 0.000 2.969 46 I HA 0.240 4.405 4.170 -0.008 0.000 0.307 46 I C -1.324 174.919 176.117 0.210 0.000 1.149 46 I CA -0.675 60.751 61.300 0.210 0.000 1.008 46 I CB 2.777 40.883 38.000 0.176 0.000 1.232 46 I HN -0.119 nan 8.210 nan 0.000 0.435 47 D N 4.872 125.431 120.400 0.265 0.000 2.861 47 D HA 0.116 4.751 4.640 -0.008 0.000 0.216 47 D C -1.324 175.108 176.300 0.220 0.000 1.323 47 D CA -0.361 53.778 54.000 0.232 0.000 0.917 47 D CB 2.203 43.101 40.800 0.164 0.000 1.582 47 D HN 0.517 nan 8.370 nan 0.000 0.576 48 E N 1.607 121.864 120.200 0.096 0.000 2.383 48 E HA 0.080 4.425 4.350 -0.008 0.000 0.257 48 E C 1.234 177.695 176.600 -0.231 0.000 1.079 48 E CA 0.037 56.187 56.400 -0.417 0.000 0.934 48 E CB 0.689 30.055 29.700 -0.557 0.000 0.978 48 E HN 0.290 nan 8.360 nan 0.000 0.462 49 V N 3.323 123.175 119.914 -0.103 0.000 3.643 49 V HA 0.342 4.457 4.120 -0.008 0.000 0.280 49 V C 0.163 176.409 176.094 0.253 0.000 1.351 49 V CA -0.563 61.802 62.300 0.109 0.000 1.073 49 V CB -0.156 31.756 31.823 0.149 0.000 0.863 49 V HN 0.631 nan 8.190 nan 0.000 0.436 50 W N 0.948 122.165 121.300 -0.139 0.000 3.700 50 W HA 0.337 4.991 4.660 -0.011 0.000 0.279 50 W C -3.171 173.240 176.519 -0.179 0.000 1.270 50 W CA -1.500 55.793 57.345 -0.087 0.000 1.216 50 W CB 1.656 31.131 29.460 0.024 0.000 1.292 50 W HN -0.116 nan 8.180 nan 0.000 0.557 51 P HA -0.052 nan 4.420 nan 0.000 0.253 51 P C 0.303 177.456 177.300 -0.245 0.000 1.159 51 P CA 1.833 64.671 63.100 -0.437 0.000 0.779 51 P CB 0.212 31.573 31.700 -0.565 0.000 0.745 52 S N -0.282 115.265 115.700 -0.254 0.000 3.361 52 S HA -0.188 4.277 4.470 -0.008 0.000 0.288 52 S C -0.028 174.519 174.600 -0.087 0.000 1.269 52 S CA 0.578 58.718 58.200 -0.100 0.000 0.976 52 S CB -1.404 61.796 63.200 -0.000 0.000 1.162 52 S HN 0.516 nan 8.310 nan 0.000 0.643 53 L N 1.544 122.585 121.223 -0.304 0.000 2.406 53 L HA 0.750 5.085 4.340 -0.008 0.000 0.270 53 L C -1.190 175.523 176.870 -0.262 0.000 0.982 53 L CA -0.353 54.428 54.840 -0.097 0.000 0.843 53 L CB 0.686 42.819 42.059 0.122 0.000 1.225 53 L HN 0.069 nan 8.230 nan 0.000 0.412 54 F N 4.992 124.992 119.950 0.082 0.000 2.469 54 F HA 0.553 5.074 4.527 -0.010 0.000 0.332 54 F C -0.133 175.722 175.800 0.093 0.000 1.103 54 F CA -0.688 57.362 58.000 0.084 0.000 0.979 54 F CB 1.671 40.715 39.000 0.073 0.000 1.137 54 F HN 0.174 nan 8.300 nan 0.000 0.463 55 L N 2.855 124.231 121.223 0.256 0.000 2.272 55 L HA 0.727 5.061 4.340 -0.008 0.000 0.289 55 L C 0.270 177.272 176.870 0.222 0.000 1.032 55 L CA -0.270 54.691 54.840 0.201 0.000 0.810 55 L CB 1.059 43.207 42.059 0.147 0.000 1.205 55 L HN 0.846 nan 8.230 nan 0.000 0.422 56 G N 1.713 110.649 108.800 0.227 0.000 2.730 56 G HA2 0.562 4.516 3.960 -0.008 0.000 0.289 56 G HA3 0.562 4.516 3.960 -0.008 0.000 0.289 56 G C -1.595 173.447 174.900 0.238 0.000 1.341 56 G CA -0.449 44.784 45.100 0.222 0.000 0.932 56 G HN 0.547 nan 8.290 nan 0.000 0.481 57 D N -1.437 119.091 120.400 0.213 0.000 2.569 57 D HA 0.561 5.196 4.640 -0.008 0.000 0.266 57 D C 1.285 177.660 176.300 0.125 0.000 1.164 57 D CA -0.013 54.115 54.000 0.213 0.000 1.071 57 D CB 1.225 42.160 40.800 0.225 0.000 1.183 57 D HN 0.497 nan 8.370 nan 0.000 0.613 58 A N -0.962 121.939 122.820 0.135 0.000 2.014 58 A HA -0.103 4.212 4.320 -0.008 0.000 0.218 58 A C 1.962 179.494 177.584 -0.086 0.000 1.163 58 A CA 1.025 53.057 52.037 -0.008 0.000 0.652 58 A CB -1.309 17.732 19.000 0.069 0.000 0.808 58 A HN 0.618 nan 8.150 nan 0.000 0.449 59 Y N 0.740 120.958 120.300 -0.137 0.000 2.053 59 Y HA -0.225 4.322 4.550 -0.006 0.000 0.277 59 Y C 2.691 178.474 175.900 -0.195 0.000 1.159 59 Y CA 1.936 59.903 58.100 -0.221 0.000 1.125 59 Y CB -0.481 37.703 38.460 -0.460 0.000 0.969 59 Y HN 0.312 nan 8.280 nan 0.000 0.492 60 A N 0.406 123.248 122.820 0.036 0.000 1.978 60 A HA -0.185 4.130 4.320 -0.008 0.000 0.220 60 A C 2.372 179.886 177.584 -0.117 0.000 1.170 60 A CA 1.851 53.893 52.037 0.009 0.000 0.636 60 A CB -1.543 17.535 19.000 0.130 0.000 0.810 60 A HN 0.665 nan 8.150 nan 0.000 0.448 61 A N -0.431 122.236 122.820 -0.255 0.000 1.948 61 A HA -0.184 4.131 4.320 -0.008 0.000 0.220 61 A C 2.206 179.688 177.584 -0.170 0.000 1.177 61 A CA 1.631 53.414 52.037 -0.423 0.000 0.636 61 A CB -0.342 18.095 19.000 -0.938 0.000 0.815 61 A HN 0.535 nan 8.150 nan 0.000 0.449 62 R N -0.908 119.468 120.500 -0.208 0.000 2.362 62 R HA 0.038 4.373 4.340 -0.008 0.000 0.227 62 R C -0.091 176.247 176.300 0.065 0.000 0.905 62 R CA 0.181 56.272 56.100 -0.015 0.000 1.067 62 R CB 0.126 30.319 30.300 -0.178 0.000 1.078 62 R HN 0.338 nan 8.270 nan 0.000 0.516 63 D N 2.319 122.651 120.400 -0.113 0.000 2.848 63 D HA -0.009 4.626 4.640 -0.008 0.000 0.232 63 D C 0.756 177.050 176.300 -0.010 0.000 1.107 63 D CA 0.263 54.183 54.000 -0.133 0.000 1.020 63 D CB 0.145 40.841 40.800 -0.174 0.000 1.148 63 D HN 0.039 nan 8.370 nan 0.000 0.453 64 K N -0.267 120.164 120.400 0.052 0.000 2.148 64 K HA -0.230 4.085 4.320 -0.008 0.000 0.213 64 K C 1.864 178.466 176.600 0.003 0.000 1.050 64 K CA 1.300 57.620 56.287 0.054 0.000 0.932 64 K CB -0.166 32.311 32.500 -0.039 0.000 0.717 64 K HN 0.145 nan 8.250 nan 0.000 0.462 65 S N 0.562 116.248 115.700 -0.022 0.000 2.345 65 S HA -0.092 4.373 4.470 -0.008 0.000 0.220 65 S C 1.886 176.473 174.600 -0.023 0.000 1.031 65 S CA 0.999 59.185 58.200 -0.024 0.000 0.996 65 S CB -0.025 63.161 63.200 -0.024 0.000 0.882 65 S HN 0.258 nan 8.310 nan 0.000 0.445 66 K N 0.887 121.274 120.400 -0.021 0.000 2.147 66 K HA -0.013 4.302 4.320 -0.008 0.000 0.205 66 K C 1.981 178.541 176.600 -0.067 0.000 1.049 66 K CA 0.787 57.057 56.287 -0.028 0.000 0.936 66 K CB -0.309 32.188 32.500 -0.005 0.000 0.722 66 K HN 0.307 nan 8.250 nan 0.000 0.446 67 L N 0.651 121.839 121.223 -0.058 0.000 2.021 67 L HA -0.294 4.041 4.340 -0.008 0.000 0.215 67 L C 2.998 179.821 176.870 -0.078 0.000 1.074 67 L CA 1.946 56.739 54.840 -0.078 0.000 0.760 67 L CB -1.298 40.750 42.059 -0.019 0.000 0.889 67 L HN 0.252 nan 8.230 nan 0.000 0.433 68 I N -0.891 119.652 120.570 -0.046 0.000 2.142 68 I HA -0.312 3.853 4.170 -0.008 0.000 0.240 68 I C 2.472 178.564 176.117 -0.042 0.000 1.078 68 I CA 2.098 63.375 61.300 -0.038 0.000 1.343 68 I CB -1.175 36.809 38.000 -0.027 0.000 1.046 68 I HN 0.326 nan 8.210 nan 0.000 0.405 69 Q N 0.012 119.788 119.800 -0.041 0.000 2.028 69 Q HA -0.282 4.052 4.340 -0.008 0.000 0.213 69 Q C 2.247 178.219 176.000 -0.047 0.000 1.017 69 Q CA 2.403 58.185 55.803 -0.035 0.000 0.875 69 Q CB -0.440 28.280 28.738 -0.030 0.000 0.962 69 Q HN 0.847 nan 8.270 nan 0.000 0.413 70 L N -1.114 120.049 121.223 -0.099 0.000 2.362 70 L HA -0.021 4.313 4.340 -0.008 0.000 0.219 70 L C 1.352 178.167 176.870 -0.093 0.000 1.134 70 L CA 0.597 55.344 54.840 -0.154 0.000 0.807 70 L CB -0.571 41.228 42.059 -0.434 0.000 0.927 70 L HN 0.570 nan 8.230 nan 0.000 0.447 71 G N 0.833 109.590 108.800 -0.071 0.000 2.198 71 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.257 71 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.257 71 G C 0.229 175.115 174.900 -0.023 0.000 1.042 71 G CA -0.366 44.716 45.100 -0.030 0.000 0.791 71 G HN 0.155 nan 8.290 nan 0.000 0.502 72 I N 1.297 121.823 120.570 -0.073 0.000 2.683 72 I HA 0.104 4.269 4.170 -0.008 0.000 0.286 72 I C 1.791 177.900 176.117 -0.013 0.000 1.175 72 I CA 1.504 62.779 61.300 -0.042 0.000 1.429 72 I CB 0.390 38.328 38.000 -0.103 0.000 1.371 72 I HN 0.334 nan 8.210 nan 0.000 0.569 73 T N 2.133 116.719 114.554 0.053 0.000 2.971 73 T HA 0.189 4.534 4.350 -0.008 0.000 0.252 73 T C 0.255 174.862 174.700 -0.154 0.000 1.022 73 T CA 0.113 62.214 62.100 0.002 0.000 0.980 73 T CB 0.049 68.988 68.868 0.118 0.000 1.044 73 T HN 0.606 nan 8.240 nan 0.000 0.501 74 H N -0.191 118.894 119.070 0.026 0.000 2.947 74 H HA 0.673 5.224 4.556 -0.009 0.000 0.354 74 H C -1.547 173.841 175.328 0.101 0.000 1.085 74 H CA -0.622 55.485 56.048 0.098 0.000 1.253 74 H CB 2.043 31.875 29.762 0.116 0.000 1.757 74 H HN -0.005 nan 8.280 nan 0.000 0.523 75 V N 4.000 124.036 119.914 0.202 0.000 2.448 75 V HA 0.329 4.444 4.120 -0.008 0.000 0.295 75 V C -0.526 175.645 176.094 0.128 0.000 1.025 75 V CA -0.787 61.610 62.300 0.161 0.000 0.859 75 V CB 1.918 33.785 31.823 0.074 0.000 0.988 75 V HN 0.554 nan 8.190 nan 0.000 0.431 76 V N 4.593 124.559 119.914 0.087 0.000 2.311 76 V HA 0.364 4.479 4.120 -0.008 0.000 0.275 76 V C 0.217 176.183 176.094 -0.214 0.000 1.022 76 V CA -0.682 61.542 62.300 -0.126 0.000 0.830 76 V CB 1.223 32.965 31.823 -0.135 0.000 1.012 76 V HN 0.818 nan 8.190 nan 0.000 0.452 77 N N 4.002 122.500 118.700 -0.336 0.000 2.469 77 N HA 0.334 5.069 4.740 -0.008 0.000 0.239 77 N C 0.670 175.906 175.510 -0.457 0.000 1.053 77 N CA 0.041 52.824 53.050 -0.446 0.000 0.937 77 N CB 1.848 40.308 38.487 -0.045 0.000 1.163 77 N HN 0.725 nan 8.380 nan 0.000 0.509 78 A N 2.729 125.262 122.820 -0.479 0.000 2.275 78 A HA 0.305 4.620 4.320 -0.008 0.000 0.212 78 A C 1.152 178.564 177.584 -0.286 0.000 1.201 78 A CA 0.425 52.238 52.037 -0.373 0.000 0.843 78 A CB 0.158 18.981 19.000 -0.295 0.000 0.873 78 A HN 0.601 nan 8.150 nan 0.000 0.492 79 A N -0.160 122.497 122.820 -0.271 0.000 2.827 79 A HA 0.690 5.005 4.320 -0.008 0.000 0.300 79 A C 0.811 178.342 177.584 -0.088 0.000 1.237 79 A CA 0.334 52.282 52.037 -0.149 0.000 0.964 79 A CB -0.813 18.138 19.000 -0.082 0.000 1.143 79 A HN 0.725 nan 8.150 nan 0.000 0.554 80 A N -0.088 122.668 122.820 -0.107 0.000 2.351 80 A HA 0.715 5.030 4.320 -0.008 0.000 0.257 80 A C 0.722 178.317 177.584 0.017 0.000 1.087 80 A CA 0.385 52.417 52.037 -0.009 0.000 0.798 80 A CB 0.155 19.155 19.000 0.001 0.000 1.033 80 A HN 2.064 nan 8.150 nan 0.000 0.488 81 G N 0.293 109.127 108.800 0.058 0.000 2.435 81 G HA2 0.077 4.032 3.960 -0.008 0.000 0.603 81 G HA3 0.077 4.032 3.960 -0.008 0.000 0.603 81 G C 0.277 175.204 174.900 0.044 0.000 1.496 81 G CA 0.069 45.214 45.100 0.076 0.000 0.896 81 G HN 0.917 nan 8.290 nan 0.000 0.657 82 K N 0.155 120.558 120.400 0.005 0.000 2.113 82 K HA -0.046 4.268 4.320 -0.008 0.000 0.208 82 K C 1.608 178.062 176.600 -0.244 0.000 1.047 82 K CA 1.854 58.050 56.287 -0.151 0.000 0.928 82 K CB -0.209 32.142 32.500 -0.249 0.000 0.716 82 K HN 0.432 nan 8.250 nan 0.000 0.446 83 F N 0.689 120.641 119.950 0.003 0.000 2.811 83 F HA 0.039 4.561 4.527 -0.009 0.000 0.301 83 F C 1.734 177.529 175.800 -0.008 0.000 1.151 83 F CA 0.145 58.144 58.000 -0.001 0.000 1.412 83 F CB 0.376 39.377 39.000 0.002 0.000 1.113 83 F HN 0.070 nan 8.300 nan 0.000 0.579 84 Q N -0.986 118.875 119.800 0.101 0.000 3.096 84 Q HA 0.320 4.655 4.340 -0.008 0.000 0.247 84 Q C -0.212 175.802 176.000 0.023 0.000 1.098 84 Q CA -0.444 55.394 55.803 0.059 0.000 0.536 84 Q CB 0.569 29.332 28.738 0.041 0.000 4.614 84 Q HN -0.260 nan 8.270 nan 0.000 0.294 85 V N 3.220 123.149 119.914 0.026 0.000 2.287 85 V HA 0.010 4.125 4.120 -0.008 0.000 0.246 85 V C -0.255 175.839 176.094 -0.001 0.000 1.165 85 V CA 0.136 62.450 62.300 0.022 0.000 1.088 85 V CB -0.467 31.422 31.823 0.111 0.000 1.242 85 V HN 0.461 nan 8.190 nan 0.000 0.497 86 D N 3.506 123.876 120.400 -0.049 0.000 2.671 86 D HA 0.057 4.692 4.640 -0.008 0.000 0.228 86 D C 1.517 177.733 176.300 -0.139 0.000 1.102 86 D CA 0.455 54.417 54.000 -0.063 0.000 1.044 86 D CB 0.485 41.240 40.800 -0.076 0.000 1.113 86 D HN 0.667 nan 8.370 nan 0.000 0.480 87 T N -1.435 113.015 114.554 -0.174 0.000 2.904 87 T HA 0.338 4.683 4.350 -0.008 0.000 0.243 87 T C 1.370 175.881 174.700 -0.315 0.000 1.024 87 T CA 0.229 62.073 62.100 -0.425 0.000 1.158 87 T CB -0.687 67.810 68.868 -0.618 0.000 0.867 87 T HN 0.413 nan 8.240 nan 0.000 0.429 88 G N 1.058 109.671 108.800 -0.312 0.000 2.894 88 G HA2 0.062 4.017 3.960 -0.008 0.000 0.247 88 G HA3 0.062 4.017 3.960 -0.008 0.000 0.247 88 G C 0.964 175.330 174.900 -0.891 0.000 1.442 88 G CA -0.010 44.758 45.100 -0.553 0.000 0.897 88 G HN 1.082 nan 8.290 nan 0.000 0.550 89 A N -0.720 121.752 122.820 -0.581 0.000 1.972 89 A HA 0.030 4.345 4.320 -0.008 0.000 0.219 89 A C 2.598 180.137 177.584 -0.075 0.000 1.169 89 A CA 2.747 54.663 52.037 -0.202 0.000 0.635 89 A CB -0.471 18.543 19.000 0.023 0.000 0.810 89 A HN 1.333 nan 8.150 nan 0.000 0.446 90 K N -1.348 118.993 120.400 -0.099 0.000 2.097 90 K HA -0.047 4.268 4.320 -0.008 0.000 0.205 90 K C 1.742 178.275 176.600 -0.111 0.000 1.050 90 K CA 1.115 57.358 56.287 -0.073 0.000 0.938 90 K CB -1.096 31.369 32.500 -0.059 0.000 0.718 90 K HN 0.698 nan 8.250 nan 0.000 0.442 91 F N 0.347 120.071 119.950 -0.377 0.000 2.250 91 F HA -0.143 4.379 4.527 -0.009 0.000 0.301 91 F C 1.357 176.817 175.800 -0.567 0.000 1.077 91 F CA 1.365 59.045 58.000 -0.533 0.000 1.348 91 F CB -0.111 38.430 39.000 -0.765 0.000 1.040 91 F HN 0.206 nan 8.300 nan 0.000 0.509 92 Y N -0.003 120.286 120.300 -0.017 0.000 2.493 92 Y HA 0.329 4.873 4.550 -0.009 0.000 0.275 92 Y C 1.418 177.263 175.900 -0.092 0.000 1.183 92 Y CA -0.252 57.813 58.100 -0.058 0.000 1.258 92 Y CB -0.861 37.613 38.460 0.023 0.000 1.108 92 Y HN -0.119 nan 8.280 nan 0.000 0.521 93 R N 1.203 121.683 120.500 -0.033 0.000 2.523 93 R HA 0.300 4.635 4.340 -0.008 0.000 0.281 93 R C 1.465 177.738 176.300 -0.044 0.000 0.969 93 R CA 0.714 56.790 56.100 -0.039 0.000 1.093 93 R CB -1.332 28.923 30.300 -0.076 0.000 0.917 93 R HN 0.855 nan 8.270 nan 0.000 0.408 94 G N 0.922 109.708 108.800 -0.023 0.000 2.417 94 G HA2 -0.285 3.669 3.960 -0.008 0.000 0.233 94 G HA3 -0.285 3.669 3.960 -0.008 0.000 0.233 94 G C 0.699 175.591 174.900 -0.013 0.000 1.103 94 G CA 0.469 45.553 45.100 -0.026 0.000 0.647 94 G HN 0.826 nan 8.290 nan 0.000 0.512 95 M N 1.553 121.156 119.600 0.004 0.000 2.245 95 M HA 0.355 4.830 4.480 -0.008 0.000 0.344 95 M C 0.418 176.720 176.300 0.005 0.000 1.170 95 M CA 0.479 55.788 55.300 0.015 0.000 1.135 95 M CB 0.949 33.590 32.600 0.069 0.000 1.574 95 M HN 0.094 nan 8.290 nan 0.000 0.452 96 S N 4.495 120.186 115.700 -0.014 0.000 3.729 96 S HA 0.475 4.940 4.470 -0.008 0.000 0.235 96 S C -0.701 173.867 174.600 -0.053 0.000 1.367 96 S CA -0.674 57.509 58.200 -0.027 0.000 0.907 96 S CB -0.782 62.403 63.200 -0.025 0.000 1.471 96 S HN 0.473 nan 8.310 nan 0.000 0.476 97 L N -0.154 121.030 121.223 -0.065 0.000 2.582 97 L HA 0.744 5.079 4.340 -0.008 0.000 0.257 97 L C -0.995 175.807 176.870 -0.114 0.000 0.974 97 L CA -0.611 54.153 54.840 -0.126 0.000 0.851 97 L CB 1.364 43.333 42.059 -0.151 0.000 1.424 97 L HN -0.052 nan 8.230 nan 0.000 0.412 98 E N 1.187 121.259 120.200 -0.214 0.000 2.227 98 E HA 0.398 4.743 4.350 -0.008 0.000 0.268 98 E C -1.853 174.823 176.600 0.126 0.000 0.990 98 E CA -0.371 55.978 56.400 -0.085 0.000 0.856 98 E CB 2.406 31.957 29.700 -0.248 0.000 1.159 98 E HN 0.686 nan 8.360 nan 0.000 0.401 99 Y N 1.519 121.880 120.300 0.103 0.000 2.462 99 Y HA 0.371 4.916 4.550 -0.009 0.000 0.346 99 Y C -1.778 174.217 175.900 0.158 0.000 0.976 99 Y CA -0.981 57.203 58.100 0.140 0.000 1.044 99 Y CB 1.228 39.783 38.460 0.159 0.000 1.230 99 Y HN 0.379 nan 8.280 nan 0.000 0.455 100 Y N 4.225 124.080 120.300 -0.742 0.000 2.346 100 Y HA 0.674 5.219 4.550 -0.008 0.000 0.332 100 Y C -0.580 174.736 175.900 -0.973 0.000 0.985 100 Y CA -1.750 55.864 58.100 -0.810 0.000 1.112 100 Y CB 1.746 39.592 38.460 -1.022 0.000 1.170 100 Y HN 0.816 nan 8.280 nan 0.000 0.447 101 G N 5.959 114.545 108.800 -0.357 0.000 2.368 101 G HA2 0.611 4.566 3.960 -0.008 0.000 0.320 101 G HA3 0.611 4.566 3.960 -0.008 0.000 0.320 101 G C -1.555 173.195 174.900 -0.249 0.000 1.158 101 G CA -0.577 44.330 45.100 -0.322 0.000 0.912 101 G HN 0.482 nan 8.290 nan 0.000 0.456 102 I N 1.328 121.664 120.570 -0.390 0.000 2.439 102 I HA 0.207 4.372 4.170 -0.008 0.000 0.283 102 I C -0.002 175.915 176.117 -0.334 0.000 1.023 102 I CA -0.335 60.643 61.300 -0.537 0.000 1.100 102 I CB 2.229 39.698 38.000 -0.886 0.000 1.238 102 I HN 0.478 nan 8.210 nan 0.000 0.445 103 E N 6.007 126.105 120.200 -0.171 0.000 1.856 103 E HA 0.522 4.867 4.350 -0.008 0.000 0.263 103 E C -0.296 176.268 176.600 -0.060 0.000 1.137 103 E CA -0.334 56.034 56.400 -0.052 0.000 1.007 103 E CB 0.589 30.326 29.700 0.061 0.000 1.117 103 E HN 0.636 nan 8.360 nan 0.000 0.438 104 A N 2.788 125.448 122.820 -0.267 0.000 2.355 104 A HA 0.473 4.788 4.320 -0.008 0.000 0.324 104 A C -0.765 176.386 177.584 -0.722 0.000 1.117 104 A CA -0.947 50.661 52.037 -0.715 0.000 0.785 104 A CB 1.213 19.986 19.000 -0.377 0.000 1.254 104 A HN 0.253 nan 8.150 nan 0.000 0.453 105 D N 0.532 120.222 120.400 -1.183 0.000 2.181 105 D HA 0.356 4.991 4.640 -0.008 0.000 0.248 105 D C -0.860 175.315 176.300 -0.209 0.000 1.020 105 D CA 0.003 53.697 54.000 -0.510 0.000 0.891 105 D CB 1.671 42.266 40.800 -0.340 0.000 1.187 105 D HN 0.491 nan 8.370 nan 0.000 0.443 106 D N 1.078 121.437 120.400 -0.070 0.000 2.801 106 D HA -0.000 4.635 4.640 -0.008 0.000 0.232 106 D C -0.686 175.515 176.300 -0.164 0.000 1.128 106 D CA -0.133 53.842 54.000 -0.042 0.000 1.003 106 D CB -0.426 40.379 40.800 0.008 0.000 1.110 106 D HN 0.140 nan 8.370 nan 0.000 0.477 107 N N 1.153 119.764 118.700 -0.149 0.000 2.321 107 N HA 0.224 4.959 4.740 -0.008 0.000 0.299 107 N C -2.077 173.308 175.510 -0.208 0.000 1.048 107 N CA -1.977 51.027 53.050 -0.076 0.000 0.836 107 N CB 2.325 40.888 38.487 0.126 0.000 1.269 107 N HN -0.116 nan 8.380 nan 0.000 0.486 108 P HA -0.048 nan 4.420 nan 0.000 0.218 108 P C 0.324 177.386 177.300 -0.397 0.000 1.146 108 P CA 1.318 64.164 63.100 -0.424 0.000 0.813 108 P CB 0.008 31.408 31.700 -0.501 0.000 0.778 109 F N -3.402 116.551 119.950 0.005 0.000 2.727 109 F HA 0.224 4.746 4.527 -0.008 0.000 0.302 109 F C 0.927 176.787 175.800 0.100 0.000 1.097 109 F CA -0.429 57.597 58.000 0.042 0.000 1.330 109 F CB -0.537 38.478 39.000 0.025 0.000 1.084 109 F HN -0.188 nan 8.300 nan 0.000 0.578 110 F N 1.435 121.482 119.950 0.161 0.000 2.420 110 F HA 0.242 4.764 4.527 -0.008 0.000 0.352 110 F C 0.389 176.333 175.800 0.240 0.000 1.108 110 F CA -1.045 57.076 58.000 0.202 0.000 1.162 110 F CB 0.405 39.544 39.000 0.231 0.000 1.118 110 F HN -0.230 nan 8.300 nan 0.000 0.510 111 D N 6.037 126.178 120.400 -0.432 0.000 2.470 111 D HA 0.056 4.691 4.640 -0.008 0.000 0.226 111 D C 0.907 177.032 176.300 -0.292 0.000 1.196 111 D CA 0.133 53.953 54.000 -0.299 0.000 0.979 111 D CB 0.347 40.946 40.800 -0.335 0.000 1.059 111 D HN 0.588 nan 8.370 nan 0.000 0.515 112 L N 2.855 124.047 121.223 -0.052 0.000 2.217 112 L HA -0.088 4.247 4.340 -0.008 0.000 0.211 112 L C 2.203 178.679 176.870 -0.656 0.000 1.107 112 L CA 1.415 56.166 54.840 -0.147 0.000 0.783 112 L CB -0.602 41.189 42.059 -0.447 0.000 0.919 112 L HN 0.434 nan 8.230 nan 0.000 0.442 113 S N -1.950 113.066 115.700 -1.140 0.000 2.442 113 S HA -0.163 4.302 4.470 -0.008 0.000 0.236 113 S C 2.011 176.170 174.600 -0.736 0.000 1.007 113 S CA 1.185 58.307 58.200 -1.797 0.000 0.965 113 S CB -1.120 61.503 63.200 -0.962 0.000 0.773 113 S HN 0.303 nan 8.310 nan 0.000 0.504 114 V N 0.071 119.703 119.914 -0.470 0.000 2.913 114 V HA 0.043 4.158 4.120 -0.008 0.000 0.260 114 V C 1.434 177.302 176.094 -0.377 0.000 1.098 114 V CA 1.176 63.255 62.300 -0.368 0.000 1.121 114 V CB -0.812 30.769 31.823 -0.404 0.000 0.714 114 V HN 0.692 nan 8.190 nan 0.000 0.487 115 Y N -1.905 118.318 120.300 -0.128 0.000 2.500 115 Y HA 0.137 4.682 4.550 -0.008 0.000 0.270 115 Y C 2.041 178.034 175.900 0.155 0.000 1.134 115 Y CA 0.322 58.423 58.100 0.003 0.000 1.293 115 Y CB 0.028 38.470 38.460 -0.030 0.000 1.063 115 Y HN 0.251 nan 8.280 nan 0.000 0.534 116 F N -0.193 119.805 119.950 0.080 0.000 2.043 116 F HA -0.295 4.227 4.527 -0.008 0.000 0.297 116 F C 2.226 178.076 175.800 0.084 0.000 1.121 116 F CA 1.126 59.157 58.000 0.052 0.000 1.199 116 F CB -1.260 37.742 39.000 0.004 0.000 0.968 116 F HN 0.123 nan 8.300 nan 0.000 0.478 117 L N 0.982 122.363 121.223 0.264 0.000 2.005 117 L HA -0.036 4.299 4.340 -0.008 0.000 0.207 117 L C -0.704 176.320 176.870 0.256 0.000 1.072 117 L CA 2.056 57.019 54.840 0.205 0.000 0.744 117 L CB -2.294 39.844 42.059 0.133 0.000 0.895 117 L HN -0.103 nan 8.230 nan 0.000 0.433 118 P HA -0.142 nan 4.420 nan 0.000 0.216 118 P C 2.104 179.628 177.300 0.373 0.000 1.150 118 P CA 1.460 64.734 63.100 0.289 0.000 0.843 118 P CB -0.074 31.804 31.700 0.297 0.000 0.787 119 V N -0.071 120.042 119.914 0.331 0.000 2.427 119 V HA -0.197 3.918 4.120 -0.008 0.000 0.248 119 V C 2.481 178.746 176.094 0.285 0.000 1.051 119 V CA 1.973 64.434 62.300 0.269 0.000 1.048 119 V CB -1.663 30.207 31.823 0.079 0.000 0.666 119 V HN 0.097 nan 8.190 nan 0.000 0.456 120 A N -0.134 122.892 122.820 0.344 0.000 1.908 120 A HA -0.237 4.078 4.320 -0.008 0.000 0.218 120 A C 2.404 180.282 177.584 0.491 0.000 1.181 120 A CA 1.833 54.194 52.037 0.541 0.000 0.627 120 A CB -0.473 18.873 19.000 0.576 0.000 0.818 120 A HN 0.477 nan 8.150 nan 0.000 0.445 121 R N -2.450 118.292 120.500 0.403 0.000 2.075 121 R HA -0.104 4.231 4.340 -0.008 0.000 0.232 121 R C 2.154 178.516 176.300 0.103 0.000 1.126 121 R CA 1.573 57.792 56.100 0.198 0.000 0.963 121 R CB -0.466 29.973 30.300 0.232 0.000 0.858 121 R HN 0.711 nan 8.270 nan 0.000 0.435 122 Y N 1.575 121.927 120.300 0.087 0.000 2.089 122 Y HA -0.211 4.334 4.550 -0.009 0.000 0.282 122 Y C 2.047 177.885 175.900 -0.104 0.000 1.139 122 Y CA 1.726 59.850 58.100 0.040 0.000 1.123 122 Y CB -0.197 38.407 38.460 0.239 0.000 0.980 122 Y HN -0.063 nan 8.280 nan 0.000 0.493 123 I N 0.058 120.632 120.570 0.007 0.000 2.335 123 I HA -0.316 3.849 4.170 -0.008 0.000 0.251 123 I C 2.641 178.514 176.117 -0.407 0.000 1.129 123 I CA 1.588 62.705 61.300 -0.304 0.000 1.402 123 I CB -0.552 37.111 38.000 -0.561 0.000 1.069 123 I HN 0.248 nan 8.210 nan 0.000 0.424 124 R N 1.377 121.723 120.500 -0.256 0.000 2.062 124 R HA -0.120 4.215 4.340 -0.008 0.000 0.231 124 R C 2.449 178.626 176.300 -0.206 0.000 1.136 124 R CA 1.548 57.546 56.100 -0.170 0.000 0.948 124 R CB -0.221 29.872 30.300 -0.346 0.000 0.845 124 R HN 0.320 nan 8.270 nan 0.000 0.430 125 A N 0.578 123.251 122.820 -0.245 0.000 2.015 125 A HA -0.055 4.260 4.320 -0.008 0.000 0.219 125 A C 2.239 179.655 177.584 -0.280 0.000 1.163 125 A CA 1.510 53.412 52.037 -0.224 0.000 0.646 125 A CB -0.552 18.326 19.000 -0.203 0.000 0.806 125 A HN 0.548 nan 8.150 nan 0.000 0.448 126 A N 0.103 122.646 122.820 -0.463 0.000 1.845 126 A HA -0.042 4.273 4.320 -0.008 0.000 0.215 126 A C 2.083 179.508 177.584 -0.265 0.000 1.195 126 A CA 1.468 53.155 52.037 -0.583 0.000 0.616 126 A CB -0.730 17.655 19.000 -1.024 0.000 0.832 126 A HN 0.450 nan 8.150 nan 0.000 0.443 127 L N 0.700 121.801 121.223 -0.203 0.000 2.265 127 L HA -0.154 4.181 4.340 -0.008 0.000 0.215 127 L C 2.819 179.665 176.870 -0.041 0.000 1.117 127 L CA 1.352 56.148 54.840 -0.074 0.000 0.782 127 L CB -0.481 41.576 42.059 -0.004 0.000 0.914 127 L HN 0.629 nan 8.230 nan 0.000 0.441 128 S N -0.630 115.032 115.700 -0.064 0.000 2.469 128 S HA -0.061 4.404 4.470 -0.008 0.000 0.238 128 S C 0.878 175.454 174.600 -0.040 0.000 0.998 128 S CA 0.051 58.223 58.200 -0.047 0.000 0.957 128 S CB -0.380 62.779 63.200 -0.067 0.000 0.764 128 S HN 0.102 nan 8.310 nan 0.000 0.514 129 V N 3.604 123.490 119.914 -0.047 0.000 2.461 129 V HA 0.241 4.356 4.120 -0.008 0.000 0.275 129 V C -1.131 174.961 176.094 -0.003 0.000 1.047 129 V CA -1.614 60.676 62.300 -0.017 0.000 0.955 129 V CB 1.087 32.913 31.823 0.005 0.000 0.988 129 V HN 0.217 nan 8.190 nan 0.000 0.471 130 P HA -0.255 nan 4.420 nan 0.000 0.218 130 P C 1.653 178.961 177.300 0.013 0.000 1.165 130 P CA 2.402 65.504 63.100 0.003 0.000 0.922 130 P CB 0.194 31.896 31.700 0.003 0.000 0.794 131 Q N -0.325 119.488 119.800 0.021 0.000 2.488 131 Q HA 0.138 4.473 4.340 -0.008 0.000 0.211 131 Q C 1.445 177.477 176.000 0.053 0.000 0.967 131 Q CA 0.943 56.766 55.803 0.033 0.000 0.926 131 Q CB -1.660 27.096 28.738 0.029 0.000 0.992 131 Q HN 0.369 nan 8.270 nan 0.000 0.506 132 G N 0.587 109.415 108.800 0.046 0.000 2.178 132 G HA2 0.401 4.356 3.960 -0.008 0.000 0.276 132 G HA3 0.401 4.356 3.960 -0.008 0.000 0.276 132 G C 0.097 175.041 174.900 0.074 0.000 1.038 132 G CA 0.479 45.609 45.100 0.050 0.000 1.177 132 G HN 1.015 nan 8.290 nan 0.000 0.396 133 R N 2.334 122.914 120.500 0.134 0.000 2.473 133 R HA 0.639 4.974 4.340 -0.008 0.000 0.303 133 R C -0.944 175.499 176.300 0.239 0.000 1.002 133 R CA -0.618 55.611 56.100 0.216 0.000 0.884 133 R CB 1.364 31.822 30.300 0.262 0.000 1.173 133 R HN 0.631 nan 8.270 nan 0.000 0.464 134 V N 3.248 123.310 119.914 0.246 0.000 2.427 134 V HA 0.585 4.700 4.120 -0.008 0.000 0.286 134 V C -0.336 175.943 176.094 0.308 0.000 1.034 134 V CA -0.913 61.516 62.300 0.216 0.000 0.893 134 V CB 1.527 33.390 31.823 0.068 0.000 0.982 134 V HN 0.793 nan 8.190 nan 0.000 0.452 135 L N 6.863 128.228 121.223 0.236 0.000 2.296 135 L HA 0.686 5.021 4.340 -0.008 0.000 0.286 135 L C -0.549 176.440 176.870 0.198 0.000 1.023 135 L CA 0.153 55.133 54.840 0.234 0.000 0.812 135 L CB 1.670 43.815 42.059 0.143 0.000 1.223 135 L HN 0.423 nan 8.230 nan 0.000 0.421 136 V N 5.595 125.619 119.914 0.184 0.000 2.378 136 V HA 0.504 4.619 4.120 -0.008 0.000 0.288 136 V C -0.534 175.650 176.094 0.149 0.000 1.016 136 V CA -0.485 61.877 62.300 0.103 0.000 0.840 136 V CB 0.826 32.669 31.823 0.033 0.000 0.994 136 V HN 1.027 nan 8.190 nan 0.000 0.431 137 H N 2.893 121.985 119.070 0.037 0.000 2.834 137 H HA 0.884 5.435 4.556 -0.009 0.000 0.369 137 H C 0.040 175.380 175.328 0.019 0.000 1.174 137 H CA -0.206 55.872 56.048 0.050 0.000 1.165 137 H CB 1.820 31.625 29.762 0.072 0.000 1.820 137 H HN 0.701 nan 8.280 nan 0.000 0.558 138 C N -0.088 119.216 119.300 0.007 0.000 4.331 138 C HA 0.905 5.360 4.460 -0.008 0.000 0.199 138 C C 1.955 177.035 174.990 0.151 0.000 3.717 138 C CA 0.314 59.295 59.018 -0.062 0.000 1.767 138 C CB 0.705 28.426 27.740 -0.032 0.000 4.439 138 C HN 0.958 nan 8.230 nan 0.000 0.476 139 A N -0.422 122.462 122.820 0.106 0.000 1.911 139 A HA 0.328 4.643 4.320 -0.008 0.000 0.212 139 A C 1.779 179.447 177.584 0.140 0.000 1.189 139 A CA 1.494 53.608 52.037 0.127 0.000 0.639 139 A CB -0.332 18.716 19.000 0.080 0.000 0.839 139 A HN 0.685 nan 8.150 nan 0.000 0.449 140 M N -1.648 118.025 119.600 0.122 0.000 2.300 140 M HA 0.247 4.722 4.480 -0.008 0.000 0.313 140 M C 1.187 177.563 176.300 0.126 0.000 0.988 140 M CA 0.321 55.694 55.300 0.122 0.000 1.012 140 M CB -0.122 32.534 32.600 0.093 0.000 1.586 140 M HN 0.761 nan 8.290 nan 0.000 0.562 141 G N 1.374 110.252 108.800 0.131 0.000 2.179 141 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.257 141 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.257 141 G C 0.714 175.678 174.900 0.106 0.000 1.010 141 G CA 0.774 45.952 45.100 0.130 0.000 0.736 141 G HN 0.615 nan 8.290 nan 0.000 0.513 142 V N -4.290 115.682 119.914 0.097 0.000 3.612 142 V HA 0.625 4.739 4.120 -0.008 0.000 0.268 142 V C 1.505 177.660 176.094 0.101 0.000 1.365 142 V CA 1.927 64.280 62.300 0.089 0.000 1.044 142 V CB 0.718 32.587 31.823 0.078 0.000 0.820 142 V HN 0.748 nan 8.190 nan 0.000 0.444 143 S N 0.044 115.819 115.700 0.125 0.000 3.627 143 S HA 0.242 4.707 4.470 -0.008 0.000 0.190 143 S C 1.970 176.711 174.600 0.235 0.000 0.880 143 S CA 0.497 58.812 58.200 0.192 0.000 0.894 143 S CB 0.107 63.427 63.200 0.199 0.000 1.095 143 S HN 0.394 nan 8.310 nan 0.000 0.655 144 R N 1.096 121.742 120.500 0.243 0.000 2.083 144 R HA -0.064 4.271 4.340 -0.008 0.000 0.237 144 R C 2.548 178.829 176.300 -0.032 0.000 1.137 144 R CA 2.073 58.251 56.100 0.130 0.000 0.951 144 R CB -0.364 30.003 30.300 0.113 0.000 0.851 144 R HN 0.642 nan 8.270 nan 0.000 0.434 145 S N -0.203 115.494 115.700 -0.004 0.000 2.439 145 S HA 0.091 4.556 4.470 -0.008 0.000 0.224 145 S C 2.171 176.770 174.600 -0.003 0.000 1.029 145 S CA 0.452 58.633 58.200 -0.032 0.000 0.946 145 S CB 0.093 63.284 63.200 -0.015 0.000 0.797 145 S HN 0.333 nan 8.310 nan 0.000 0.504 146 A N 2.321 125.160 122.820 0.033 0.000 1.873 146 A HA -0.131 4.184 4.320 -0.008 0.000 0.218 146 A C 2.402 179.983 177.584 -0.004 0.000 1.193 146 A CA 2.441 54.500 52.037 0.036 0.000 0.629 146 A CB -1.854 17.185 19.000 0.065 0.000 0.826 146 A HN 0.534 nan 8.150 nan 0.000 0.447 147 T N 0.190 114.736 114.554 -0.014 0.000 2.746 147 T HA -0.079 4.266 4.350 -0.008 0.000 0.267 147 T C 1.787 176.375 174.700 -0.185 0.000 1.039 147 T CA 1.469 63.522 62.100 -0.078 0.000 1.142 147 T CB -0.338 68.484 68.868 -0.078 0.000 0.866 147 T HN 0.357 nan 8.240 nan 0.000 0.444 148 L N 0.469 121.625 121.223 -0.113 0.000 2.156 148 L HA -0.022 4.313 4.340 -0.008 0.000 0.208 148 L C 2.570 179.397 176.870 -0.072 0.000 1.095 148 L CA 0.585 55.365 54.840 -0.099 0.000 0.770 148 L CB -0.371 41.657 42.059 -0.051 0.000 0.914 148 L HN 0.152 nan 8.230 nan 0.000 0.439 149 V N 0.051 119.942 119.914 -0.038 0.000 2.379 149 V HA -0.253 3.861 4.120 -0.008 0.000 0.245 149 V C 2.390 178.488 176.094 0.007 0.000 1.044 149 V CA 1.280 63.598 62.300 0.029 0.000 1.036 149 V CB -0.140 31.706 31.823 0.037 0.000 0.664 149 V HN 0.293 nan 8.190 nan 0.000 0.453 150 L N 0.120 121.292 121.223 -0.086 0.000 1.971 150 L HA -0.239 4.096 4.340 -0.008 0.000 0.215 150 L C 2.821 179.560 176.870 -0.218 0.000 1.072 150 L CA 2.237 56.987 54.840 -0.148 0.000 0.758 150 L CB -1.380 40.586 42.059 -0.155 0.000 0.889 150 L HN 0.394 nan 8.230 nan 0.000 0.433 151 A N 0.039 122.656 122.820 -0.339 0.000 1.958 151 A HA -0.303 4.012 4.320 -0.008 0.000 0.221 151 A C 2.176 179.635 177.584 -0.208 0.000 1.178 151 A CA 2.091 53.876 52.037 -0.420 0.000 0.642 151 A CB -0.955 17.528 19.000 -0.861 0.000 0.816 151 A HN 0.489 nan 8.150 nan 0.000 0.453 152 F N 0.530 120.361 119.950 -0.199 0.000 2.134 152 F HA -0.117 4.404 4.527 -0.009 0.000 0.299 152 F C 1.811 177.541 175.800 -0.116 0.000 1.097 152 F CA 1.675 59.630 58.000 -0.074 0.000 1.264 152 F CB -0.404 38.581 39.000 -0.024 0.000 1.001 152 F HN 0.152 nan 8.300 nan 0.000 0.479 153 L N -0.211 120.684 121.223 -0.546 0.000 1.994 153 L HA -0.258 4.076 4.340 -0.008 0.000 0.208 153 L C 2.602 179.153 176.870 -0.531 0.000 1.071 153 L CA 1.845 56.248 54.840 -0.729 0.000 0.745 153 L CB -0.759 40.974 42.059 -0.542 0.000 0.892 153 L HN 0.219 nan 8.230 nan 0.000 0.431 154 M N -0.371 119.005 119.600 -0.372 0.000 2.065 154 M HA -0.260 4.215 4.480 -0.008 0.000 0.259 154 M C 2.302 178.409 176.300 -0.322 0.000 1.069 154 M CA 2.003 57.127 55.300 -0.293 0.000 1.110 154 M CB -0.530 31.929 32.600 -0.235 0.000 1.328 154 M HN 0.162 nan 8.290 nan 0.000 0.405 155 I N -1.920 118.428 120.570 -0.371 0.000 2.315 155 I HA -0.247 3.918 4.170 -0.008 0.000 0.248 155 I C 1.479 177.198 176.117 -0.663 0.000 1.117 155 I CA 1.532 62.538 61.300 -0.490 0.000 1.404 155 I CB -0.128 37.565 38.000 -0.512 0.000 1.071 155 I HN 0.281 nan 8.210 nan 0.000 0.419 156 Y N -1.252 118.800 120.300 -0.412 0.000 2.453 156 Y HA 0.178 4.723 4.550 -0.009 0.000 0.247 156 Y C 1.606 177.262 175.900 -0.406 0.000 1.124 156 Y CA -0.246 57.632 58.100 -0.370 0.000 1.243 156 Y CB 0.754 39.022 38.460 -0.319 0.000 1.213 156 Y HN -0.077 nan 8.280 nan 0.000 0.523 157 E N 0.326 120.284 120.200 -0.404 0.000 2.501 157 E HA 0.065 4.410 4.350 -0.008 0.000 0.200 157 E C 0.027 176.508 176.600 -0.199 0.000 1.016 157 E CA -0.052 56.165 56.400 -0.305 0.000 0.921 157 E CB -0.170 29.178 29.700 -0.585 0.000 1.034 157 E HN 0.329 nan 8.360 nan 0.000 0.468 158 N N 0.767 119.357 118.700 -0.183 0.000 2.708 158 N HA -0.186 4.549 4.740 -0.008 0.000 0.251 158 N C -0.099 175.323 175.510 -0.146 0.000 1.123 158 N CA 0.586 53.555 53.050 -0.136 0.000 0.739 158 N CB -0.592 37.852 38.487 -0.071 0.000 1.113 158 N HN 0.248 nan 8.380 nan 0.000 0.561 159 M N 0.002 119.479 119.600 -0.206 0.000 2.159 159 M HA 0.196 4.671 4.480 -0.008 0.000 0.293 159 M C 1.378 177.587 176.300 -0.152 0.000 1.186 159 M CA 0.051 55.242 55.300 -0.181 0.000 1.073 159 M CB 0.774 33.230 32.600 -0.241 0.000 1.419 159 M HN 0.161 nan 8.290 nan 0.000 0.490 160 T N -1.711 112.772 114.554 -0.119 0.000 2.922 160 T HA 0.362 4.707 4.350 -0.008 0.000 0.281 160 T C 0.596 175.236 174.700 -0.100 0.000 1.005 160 T CA -0.973 61.069 62.100 -0.098 0.000 0.982 160 T CB 1.078 69.906 68.868 -0.067 0.000 1.158 160 T HN 0.560 nan 8.240 nan 0.000 0.566 161 L N 1.194 122.369 121.223 -0.080 0.000 2.027 161 L HA 0.062 4.397 4.340 -0.008 0.000 0.206 161 L C 2.462 179.298 176.870 -0.055 0.000 1.074 161 L CA 1.657 56.454 54.840 -0.072 0.000 0.745 161 L CB -1.259 40.771 42.059 -0.048 0.000 0.898 161 L HN 0.681 nan 8.230 nan 0.000 0.433 162 V N -0.013 119.877 119.914 -0.041 0.000 2.295 162 V HA -0.275 3.840 4.120 -0.008 0.000 0.246 162 V C 2.526 178.600 176.094 -0.035 0.000 1.049 162 V CA 2.011 64.294 62.300 -0.028 0.000 1.024 162 V CB -0.799 31.013 31.823 -0.018 0.000 0.648 162 V HN 0.490 nan 8.190 nan 0.000 0.447 163 E N 0.467 120.639 120.200 -0.046 0.000 2.085 163 E HA -0.220 4.124 4.350 -0.008 0.000 0.194 163 E C 2.344 178.901 176.600 -0.071 0.000 0.994 163 E CA 1.359 57.728 56.400 -0.051 0.000 0.801 163 E CB -0.392 29.270 29.700 -0.063 0.000 0.743 163 E HN 0.607 nan 8.360 nan 0.000 0.453 164 A N 1.459 124.218 122.820 -0.101 0.000 1.851 164 A HA -0.225 4.090 4.320 -0.008 0.000 0.216 164 A C 2.231 179.770 177.584 -0.075 0.000 1.195 164 A CA 1.433 53.393 52.037 -0.129 0.000 0.622 164 A CB -0.788 18.125 19.000 -0.146 0.000 0.831 164 A HN 0.150 nan 8.150 nan 0.000 0.444 165 I N -0.293 120.246 120.570 -0.051 0.000 2.127 165 I HA -0.360 3.805 4.170 -0.008 0.000 0.241 165 I C 2.884 178.992 176.117 -0.016 0.000 1.075 165 I CA 1.900 63.186 61.300 -0.023 0.000 1.334 165 I CB -0.560 37.432 38.000 -0.012 0.000 1.040 165 I HN 0.491 nan 8.210 nan 0.000 0.405 166 Q N -0.115 119.674 119.800 -0.019 0.000 2.124 166 Q HA -0.172 4.163 4.340 -0.008 0.000 0.202 166 Q C 2.176 178.171 176.000 -0.008 0.000 0.977 166 Q CA 2.035 57.829 55.803 -0.015 0.000 0.850 166 Q CB -0.442 28.288 28.738 -0.013 0.000 0.901 166 Q HN 0.532 nan 8.270 nan 0.000 0.429 167 T N 1.058 115.617 114.554 0.007 0.000 2.614 167 T HA -0.135 4.210 4.350 -0.008 0.000 0.263 167 T C 2.126 176.881 174.700 0.091 0.000 1.055 167 T CA 1.532 63.670 62.100 0.063 0.000 1.162 167 T CB -0.428 68.467 68.868 0.046 0.000 0.863 167 T HN 0.046 nan 8.240 nan 0.000 0.414 168 V N 2.597 122.546 119.914 0.060 0.000 2.332 168 V HA -0.208 3.907 4.120 -0.008 0.000 0.248 168 V C 2.642 178.777 176.094 0.068 0.000 1.055 168 V CA 2.142 64.496 62.300 0.089 0.000 1.038 168 V CB -0.879 30.970 31.823 0.044 0.000 0.651 168 V HN 0.667 nan 8.190 nan 0.000 0.450 169 Q N 0.375 120.184 119.800 0.015 0.000 2.482 169 Q HA 0.057 4.392 4.340 -0.008 0.000 0.209 169 Q C 1.767 177.725 176.000 -0.069 0.000 0.961 169 Q CA 1.070 56.866 55.803 -0.012 0.000 0.945 169 Q CB -0.158 28.570 28.738 -0.018 0.000 1.012 169 Q HN 0.557 nan 8.270 nan 0.000 0.515 170 A N 0.167 122.907 122.820 -0.133 0.000 2.119 170 A HA -0.041 4.274 4.320 -0.008 0.000 0.216 170 A C 0.656 177.891 177.584 -0.582 0.000 1.152 170 A CA 0.991 52.819 52.037 -0.349 0.000 0.708 170 A CB -0.257 18.486 19.000 -0.428 0.000 0.805 170 A HN 0.623 nan 8.150 nan 0.000 0.460 171 H N -2.430 116.657 119.070 0.027 0.000 3.440 171 H HA 0.345 4.895 4.556 -0.009 0.000 0.259 171 H C 0.353 175.698 175.328 0.029 0.000 1.120 171 H CA 0.125 56.190 56.048 0.027 0.000 1.191 171 H CB 0.671 30.454 29.762 0.035 0.000 1.537 171 H HN 0.361 nan 8.280 nan 0.000 0.547 172 R N 1.309 121.870 120.500 0.102 0.000 2.523 172 R HA 0.184 4.519 4.340 -0.008 0.000 0.278 172 R C -1.569 174.756 176.300 0.042 0.000 1.150 172 R CA -0.804 55.343 56.100 0.079 0.000 0.987 172 R CB 0.724 31.089 30.300 0.109 0.000 1.232 172 R HN 0.011 nan 8.270 nan 0.000 0.424 173 N N 4.754 123.466 118.700 0.020 0.000 2.412 173 N HA 0.131 4.866 4.740 -0.008 0.000 0.258 173 N C 0.003 175.532 175.510 0.031 0.000 1.236 173 N CA 0.567 53.621 53.050 0.006 0.000 0.882 173 N CB 0.371 38.852 38.487 -0.011 0.000 1.066 173 N HN 0.542 nan 8.380 nan 0.000 0.465 174 I N -2.430 118.160 120.570 0.032 0.000 3.074 174 I HA 0.661 4.826 4.170 -0.008 0.000 0.310 174 I C -0.729 175.422 176.117 0.057 0.000 1.153 174 I CA -0.983 60.347 61.300 0.052 0.000 0.993 174 I CB 2.393 40.425 38.000 0.053 0.000 1.237 174 I HN 0.375 nan 8.210 nan 0.000 0.443 175 C N 3.751 123.096 119.300 0.075 0.000 2.944 175 C HA 0.405 4.860 4.460 -0.008 0.000 0.348 175 C C -2.845 172.208 174.990 0.104 0.000 0.862 175 C CA -0.672 58.395 59.018 0.082 0.000 1.131 175 C CB -0.374 27.412 27.740 0.077 0.000 1.552 175 C HN 0.709 nan 8.230 nan 0.000 0.630 176 P HA 0.130 nan 4.420 nan 0.000 0.267 176 P C -0.197 177.199 177.300 0.159 0.000 1.200 176 P CA 0.498 63.728 63.100 0.216 0.000 0.772 176 P CB 0.590 32.426 31.700 0.225 0.000 0.855 177 N N -0.133 118.633 118.700 0.109 0.000 2.399 177 N HA 0.015 4.750 4.740 -0.008 0.000 0.250 177 N C 1.163 176.649 175.510 -0.039 0.000 1.272 177 N CA -0.019 52.989 53.050 -0.070 0.000 0.928 177 N CB -0.236 38.084 38.487 -0.278 0.000 1.158 177 N HN 0.317 nan 8.380 nan 0.000 0.463 178 S N -0.552 115.107 115.700 -0.069 0.000 2.372 178 S HA -0.210 4.255 4.470 -0.008 0.000 0.227 178 S C 1.882 176.451 174.600 -0.052 0.000 1.044 178 S CA 1.235 59.405 58.200 -0.051 0.000 1.050 178 S CB -1.613 61.539 63.200 -0.079 0.000 0.901 178 S HN 0.805 nan 8.310 nan 0.000 0.447 179 G N -0.202 108.514 108.800 -0.140 0.000 2.448 179 G HA2 0.061 4.016 3.960 -0.008 0.000 0.218 179 G HA3 0.061 4.016 3.960 -0.008 0.000 0.218 179 G C 1.058 176.040 174.900 0.136 0.000 1.135 179 G CA 0.469 45.500 45.100 -0.114 0.000 0.784 179 G HN 0.491 nan 8.290 nan 0.000 0.543 180 F N 0.760 120.728 119.950 0.031 0.000 2.234 180 F HA 0.247 4.769 4.527 -0.009 0.000 0.296 180 F C 2.556 178.426 175.800 0.116 0.000 1.089 180 F CA -0.222 57.845 58.000 0.111 0.000 1.343 180 F CB -0.743 38.333 39.000 0.126 0.000 1.040 180 F HN 0.044 nan 8.300 nan 0.000 0.498 181 L N -0.068 121.301 121.223 0.244 0.000 2.017 181 L HA -0.247 4.088 4.340 -0.008 0.000 0.208 181 L C 2.960 179.897 176.870 0.111 0.000 1.073 181 L CA 1.823 56.747 54.840 0.140 0.000 0.745 181 L CB -1.057 41.052 42.059 0.083 0.000 0.894 181 L HN 0.081 nan 8.230 nan 0.000 0.432 182 R N 0.041 120.594 120.500 0.088 0.000 2.159 182 R HA -0.203 4.132 4.340 -0.008 0.000 0.237 182 R C 1.903 178.257 176.300 0.090 0.000 1.131 182 R CA 1.841 57.975 56.100 0.058 0.000 0.982 182 R CB -1.218 29.089 30.300 0.012 0.000 0.868 182 R HN 0.525 nan 8.270 nan 0.000 0.453 183 Q N -0.441 119.455 119.800 0.159 0.000 2.137 183 Q HA 0.144 4.479 4.340 -0.008 0.000 0.198 183 Q C 2.282 178.472 176.000 0.317 0.000 0.960 183 Q CA 1.252 57.182 55.803 0.212 0.000 0.847 183 Q CB 0.020 28.913 28.738 0.258 0.000 0.915 183 Q HN 0.600 nan 8.270 nan 0.000 0.448 184 L N 0.022 121.397 121.223 0.254 0.000 2.044 184 L HA -0.181 4.154 4.340 -0.008 0.000 0.205 184 L C 2.426 179.331 176.870 0.058 0.000 1.075 184 L CA 1.068 55.976 54.840 0.113 0.000 0.747 184 L CB -0.395 41.685 42.059 0.036 0.000 0.903 184 L HN 0.237 nan 8.230 nan 0.000 0.435 185 Q N -0.320 119.513 119.800 0.056 0.000 2.062 185 Q HA -0.245 4.090 4.340 -0.008 0.000 0.209 185 Q C 2.327 178.345 176.000 0.030 0.000 0.996 185 Q CA 2.017 57.837 55.803 0.030 0.000 0.859 185 Q CB -0.364 28.390 28.738 0.027 0.000 0.920 185 Q HN 0.329 nan 8.270 nan 0.000 0.415 186 V N 0.872 120.817 119.914 0.050 0.000 2.392 186 V HA -0.259 3.856 4.120 -0.008 0.000 0.249 186 V C 2.137 178.256 176.094 0.042 0.000 1.059 186 V CA 1.611 63.936 62.300 0.042 0.000 1.051 186 V CB -0.482 31.368 31.823 0.046 0.000 0.658 186 V HN 0.343 nan 8.190 nan 0.000 0.455 187 L N 0.147 121.411 121.223 0.068 0.000 2.072 187 L HA -0.082 4.253 4.340 -0.008 0.000 0.205 187 L C 2.068 178.930 176.870 -0.013 0.000 1.079 187 L CA 2.074 56.941 54.840 0.046 0.000 0.752 187 L CB -0.812 41.290 42.059 0.072 0.000 0.906 187 L HN 0.264 nan 8.230 nan 0.000 0.436 188 D N -0.365 120.022 120.400 -0.021 0.000 2.158 188 D HA -0.216 4.419 4.640 -0.008 0.000 0.197 188 D C 1.836 178.117 176.300 -0.032 0.000 0.995 188 D CA 1.221 55.197 54.000 -0.040 0.000 0.846 188 D CB 0.002 40.783 40.800 -0.032 0.000 0.941 188 D HN 0.378 nan 8.370 nan 0.000 0.456 189 N N -0.220 118.470 118.700 -0.016 0.000 2.135 189 N HA -0.027 4.708 4.740 -0.008 0.000 0.186 189 N C 1.783 177.284 175.510 -0.016 0.000 1.027 189 N CA 0.795 53.837 53.050 -0.012 0.000 0.849 189 N CB -0.095 38.390 38.487 -0.003 0.000 1.002 189 N HN 0.224 nan 8.380 nan 0.000 0.425 190 R N 0.320 120.813 120.500 -0.012 0.000 2.120 190 R HA 0.027 4.362 4.340 -0.008 0.000 0.234 190 R C 1.917 178.199 176.300 -0.029 0.000 1.123 190 R CA 0.788 56.878 56.100 -0.016 0.000 0.975 190 R CB -0.383 29.911 30.300 -0.010 0.000 0.866 190 R HN 0.245 nan 8.270 nan 0.000 0.446 191 L N -0.191 121.008 121.223 -0.041 0.000 2.240 191 L HA 0.040 4.375 4.340 -0.008 0.000 0.211 191 L C 2.542 179.384 176.870 -0.048 0.000 1.106 191 L CA 0.875 55.681 54.840 -0.057 0.000 0.793 191 L CB -0.678 41.332 42.059 -0.082 0.000 0.927 191 L HN 0.336 nan 8.230 nan 0.000 0.446 192 G N 0.381 109.157 108.800 -0.039 0.000 2.442 192 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.219 192 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.219 192 G C 1.159 176.042 174.900 -0.027 0.000 1.141 192 G CA 1.058 46.139 45.100 -0.032 0.000 0.763 192 G HN 0.403 nan 8.290 nan 0.000 0.554 193 R N 0.000 120.485 120.500 -0.025 0.000 2.786 193 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 193 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 193 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 193 R HN 0.000 nan 8.270 nan 0.000 0.535