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 3ifw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLKPMEINP EMLNKVLYRL GVAGQWRFVD VLGLEEESLG SVPAPACALL DATA SEQUENCE LLFPLTAQHE NFRKKQIEEL KGQEVSPKVY FMKQTIGNSC GTIGLIHAVA DATA SEQUENCE NNQDKLGFED GSVLKQFLSE TEKMSPEDRA KCFEKNEAIQ AAHDAVAQEG DATA SEQUENCE QCRVDDKVNF HFILFNNVDG HLYELDGRMP FPVNHGASSE DTLLKDAAKV DATA SEQUENCE CREFTEREQG EVRFSAVALC KAA 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 Q N 1.150 120.951 119.800 0.001 0.000 2.418 2 Q HA 0.658 4.996 4.340 -0.004 0.000 0.282 2 Q C -1.724 174.281 176.000 0.008 0.000 1.044 2 Q CA -1.050 54.756 55.803 0.004 0.000 0.813 2 Q CB 2.384 31.129 28.738 0.010 0.000 1.428 2 Q HN 0.731 nan 8.270 nan 0.000 0.402 3 L N 0.599 121.822 121.223 -0.001 0.000 2.505 3 L HA 0.391 4.729 4.340 -0.004 0.000 0.226 3 L C 0.307 177.237 176.870 0.100 0.000 1.211 3 L CA -0.744 54.110 54.840 0.023 0.000 0.828 3 L CB 0.161 42.145 42.059 -0.126 0.000 1.331 3 L HN 0.549 nan 8.230 nan 0.000 0.513 4 K N 0.563 121.083 120.400 0.200 0.000 2.174 4 K HA 0.313 4.631 4.320 -0.004 0.000 0.275 4 K C -2.363 174.395 176.600 0.264 0.000 1.015 4 K CA -1.719 54.674 56.287 0.176 0.000 0.933 4 K CB 0.672 33.240 32.500 0.114 0.000 1.025 4 K HN 0.202 nan 8.250 nan 0.000 0.463 5 P HA -0.038 nan 4.420 nan 0.000 0.265 5 P C -0.806 176.586 177.300 0.152 0.000 1.193 5 P CA -0.070 63.141 63.100 0.186 0.000 0.765 5 P CB 0.444 32.221 31.700 0.128 0.000 0.823 6 M N 2.662 122.386 119.600 0.206 0.000 2.129 6 M HA 0.215 4.693 4.480 -0.004 0.000 0.348 6 M C -0.003 176.403 176.300 0.176 0.000 1.116 6 M CA -0.543 54.807 55.300 0.085 0.000 1.022 6 M CB 0.603 33.193 32.600 -0.017 0.000 1.599 6 M HN 0.219 nan 8.290 nan 0.000 0.449 7 E N 4.112 124.350 120.200 0.063 0.000 2.417 7 E HA 0.018 4.366 4.350 -0.004 0.000 0.261 7 E C -0.544 176.120 176.600 0.106 0.000 1.000 7 E CA -0.030 56.404 56.400 0.057 0.000 0.919 7 E CB 0.471 30.171 29.700 0.001 0.000 0.955 7 E HN 0.836 nan 8.360 nan 0.000 0.455 8 I N 5.827 126.489 120.570 0.153 0.000 2.472 8 I HA 0.008 4.176 4.170 -0.004 0.000 0.305 8 I C -0.850 175.289 176.117 0.038 0.000 1.196 8 I CA 0.224 61.633 61.300 0.181 0.000 1.613 8 I CB -0.427 37.668 38.000 0.159 0.000 1.501 8 I HN 0.351 nan 8.210 nan 0.000 0.754 9 N N 7.909 126.605 118.700 -0.007 0.000 2.480 9 N HA 0.381 5.119 4.740 -0.004 0.000 0.289 9 N C -2.249 173.242 175.510 -0.031 0.000 1.073 9 N CA -2.083 50.959 53.050 -0.014 0.000 0.885 9 N CB 2.260 40.738 38.487 -0.015 0.000 1.421 9 N HN 0.051 nan 8.380 nan 0.000 0.503 10 P HA -0.218 nan 4.420 nan 0.000 0.217 10 P C 1.013 178.341 177.300 0.047 0.000 1.162 10 P CA 1.493 64.629 63.100 0.060 0.000 0.901 10 P CB 0.454 32.207 31.700 0.088 0.000 0.793 11 E N -0.942 119.280 120.200 0.036 0.000 2.049 11 E HA -0.216 4.132 4.350 -0.004 0.000 0.198 11 E C 1.951 178.565 176.600 0.022 0.000 1.007 11 E CA 1.593 58.019 56.400 0.042 0.000 0.809 11 E CB -0.468 29.255 29.700 0.038 0.000 0.749 11 E HN 0.120 nan 8.360 nan 0.000 0.450 12 M N -0.127 119.465 119.600 -0.012 0.000 2.159 12 M HA -0.165 4.312 4.480 -0.004 0.000 0.263 12 M C 2.137 178.386 176.300 -0.084 0.000 1.063 12 M CA 0.799 56.074 55.300 -0.042 0.000 1.110 12 M CB -0.069 32.495 32.600 -0.061 0.000 1.374 12 M HN 0.176 nan 8.290 nan 0.000 0.411 13 L N 0.589 121.734 121.223 -0.130 0.000 2.083 13 L HA -0.174 4.164 4.340 -0.004 0.000 0.209 13 L C 2.062 178.889 176.870 -0.071 0.000 1.083 13 L CA 1.652 56.357 54.840 -0.225 0.000 0.752 13 L CB -1.272 40.472 42.059 -0.525 0.000 0.899 13 L HN 0.317 nan 8.230 nan 0.000 0.433 14 N N -0.442 118.252 118.700 -0.010 0.000 2.270 14 N HA -0.153 4.585 4.740 -0.004 0.000 0.181 14 N C 1.831 177.139 175.510 -0.337 0.000 1.016 14 N CA 0.719 53.684 53.050 -0.142 0.000 0.870 14 N CB -0.047 38.376 38.487 -0.106 0.000 0.979 14 N HN 0.238 nan 8.380 nan 0.000 0.431 15 K N 0.557 120.918 120.400 -0.064 0.000 2.057 15 K HA -0.004 4.313 4.320 -0.004 0.000 0.207 15 K C 1.905 178.530 176.600 0.041 0.000 1.049 15 K CA 0.538 56.881 56.287 0.093 0.000 0.931 15 K CB -0.127 32.426 32.500 0.087 0.000 0.714 15 K HN -0.069 nan 8.250 nan 0.000 0.440 16 V N 1.141 121.036 119.914 -0.031 0.000 2.343 16 V HA -0.231 3.887 4.120 -0.004 0.000 0.247 16 V C 2.089 178.183 176.094 -0.000 0.000 1.051 16 V CA 1.540 63.828 62.300 -0.020 0.000 1.036 16 V CB -0.475 31.312 31.823 -0.059 0.000 0.654 16 V HN 0.268 nan 8.190 nan 0.000 0.451 17 L N -1.347 119.843 121.223 -0.055 0.000 2.042 17 L HA -0.220 4.118 4.340 -0.004 0.000 0.210 17 L C 2.525 179.383 176.870 -0.020 0.000 1.076 17 L CA 2.009 56.811 54.840 -0.063 0.000 0.749 17 L CB -0.714 41.259 42.059 -0.144 0.000 0.893 17 L HN 0.329 nan 8.230 nan 0.000 0.432 18 Y N -0.278 120.057 120.300 0.058 0.000 2.145 18 Y HA -0.225 4.322 4.550 -0.004 0.000 0.286 18 Y C 2.870 178.798 175.900 0.047 0.000 1.145 18 Y CA 0.831 58.959 58.100 0.047 0.000 1.148 18 Y CB -0.192 38.289 38.460 0.035 0.000 0.981 18 Y HN 0.015 nan 8.280 nan 0.000 0.507 19 R N 0.115 120.734 120.500 0.198 0.000 2.148 19 R HA -0.111 4.227 4.340 -0.004 0.000 0.227 19 R C 1.801 178.160 176.300 0.098 0.000 1.103 19 R CA 1.006 57.179 56.100 0.121 0.000 0.983 19 R CB -0.275 30.073 30.300 0.081 0.000 0.874 19 R HN 0.375 nan 8.270 nan 0.000 0.451 20 L N -0.612 120.673 121.223 0.104 0.000 2.599 20 L HA 0.155 4.492 4.340 -0.004 0.000 0.230 20 L C 1.016 177.985 176.870 0.165 0.000 1.141 20 L CA 0.400 55.305 54.840 0.109 0.000 0.877 20 L CB 0.214 42.335 42.059 0.104 0.000 1.009 20 L HN 0.426 nan 8.230 nan 0.000 0.447 21 G N 0.306 109.211 108.800 0.175 0.000 2.137 21 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.237 21 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.237 21 G C 0.136 175.191 174.900 0.259 0.000 1.002 21 G CA -0.035 45.190 45.100 0.208 0.000 0.702 21 G HN 0.089 nan 8.290 nan 0.000 0.515 22 V N 0.497 120.513 119.914 0.169 0.000 2.555 22 V HA 0.642 4.760 4.120 -0.004 0.000 0.286 22 V C 0.861 176.954 176.094 -0.002 0.000 1.044 22 V CA 0.470 62.752 62.300 -0.029 0.000 1.026 22 V CB 1.178 32.944 31.823 -0.094 0.000 0.981 22 V HN 1.228 nan 8.190 nan 0.000 0.480 23 A N 3.537 126.305 122.820 -0.088 0.000 2.386 23 A HA 1.057 5.375 4.320 -0.004 0.000 0.308 23 A C 0.264 177.844 177.584 -0.008 0.000 1.128 23 A CA -0.013 52.029 52.037 0.009 0.000 0.789 23 A CB 1.800 20.823 19.000 0.038 0.000 1.325 23 A HN 1.959 nan 8.150 nan 0.000 0.437 24 G N -0.733 108.101 108.800 0.057 0.000 2.331 24 G HA2 0.069 4.027 3.960 -0.004 0.000 0.479 24 G HA3 0.069 4.027 3.960 -0.004 0.000 0.479 24 G C -0.278 174.674 174.900 0.087 0.000 1.262 24 G CA 0.040 45.196 45.100 0.093 0.000 1.029 24 G HN 0.769 nan 8.290 nan 0.000 0.487 25 Q N -0.892 118.940 119.800 0.055 0.000 2.247 25 Q HA 0.226 4.564 4.340 -0.004 0.000 0.204 25 Q C -0.323 175.550 176.000 -0.211 0.000 0.872 25 Q CA -0.039 55.701 55.803 -0.105 0.000 0.951 25 Q CB 0.566 29.180 28.738 -0.207 0.000 1.099 25 Q HN 0.440 nan 8.270 nan 0.000 0.501 26 W N 1.890 123.127 121.300 -0.106 0.000 2.322 26 W HA 0.324 4.982 4.660 -0.004 0.000 0.307 26 W C 0.357 176.754 176.519 -0.203 0.000 1.220 26 W CA -0.445 56.803 57.345 -0.161 0.000 1.210 26 W CB 0.719 30.061 29.460 -0.197 0.000 1.223 26 W HN -0.187 nan 8.180 nan 0.000 0.511 27 R N 2.470 122.947 120.500 -0.039 0.000 2.771 27 R HA 0.431 4.769 4.340 -0.004 0.000 0.274 27 R C -1.184 175.044 176.300 -0.121 0.000 0.987 27 R CA -1.510 54.542 56.100 -0.080 0.000 0.908 27 R CB 1.354 31.643 30.300 -0.019 0.000 1.213 27 R HN 0.336 nan 8.270 nan 0.000 0.468 28 F N 0.646 120.604 119.950 0.014 0.000 2.443 28 F HA 0.271 4.797 4.527 -0.003 0.000 0.353 28 F C 0.697 176.510 175.800 0.022 0.000 1.101 28 F CA -0.036 57.979 58.000 0.025 0.000 1.226 28 F CB 0.974 39.977 39.000 0.004 0.000 1.140 28 F HN -0.076 nan 8.300 nan 0.000 0.557 29 V N 3.059 123.104 119.914 0.219 0.000 2.823 29 V HA 0.215 4.333 4.120 -0.004 0.000 0.312 29 V C -0.439 175.732 176.094 0.128 0.000 1.072 29 V CA -1.115 61.262 62.300 0.128 0.000 0.937 29 V CB 2.059 33.924 31.823 0.070 0.000 1.013 29 V HN 0.547 nan 8.190 nan 0.000 0.430 30 D N 1.802 122.255 120.400 0.088 0.000 2.423 30 D HA 0.242 4.880 4.640 -0.004 0.000 0.238 30 D C -0.428 175.910 176.300 0.063 0.000 1.142 30 D CA 0.412 54.455 54.000 0.071 0.000 0.884 30 D CB 1.594 42.422 40.800 0.047 0.000 1.199 30 D HN 0.210 nan 8.370 nan 0.000 0.438 31 V N 3.882 123.832 119.914 0.060 0.000 2.409 31 V HA 0.160 4.278 4.120 -0.004 0.000 0.291 31 V C 1.183 177.296 176.094 0.031 0.000 1.020 31 V CA -0.492 61.835 62.300 0.045 0.000 0.848 31 V CB 1.643 33.498 31.823 0.053 0.000 0.990 31 V HN 0.430 nan 8.190 nan 0.000 0.430 32 L N 3.477 124.712 121.223 0.019 0.000 2.416 32 L HA 0.512 4.849 4.340 -0.004 0.000 0.216 32 L C 1.073 177.946 176.870 0.005 0.000 1.098 32 L CA 0.703 55.550 54.840 0.013 0.000 0.840 32 L CB 0.054 42.118 42.059 0.009 0.000 0.981 32 L HN 0.774 nan 8.230 nan 0.000 0.462 33 G N -0.826 107.973 108.800 -0.002 0.000 2.649 33 G HA2 0.524 4.482 3.960 -0.004 0.000 0.290 33 G HA3 0.524 4.482 3.960 -0.004 0.000 0.290 33 G C -0.635 174.248 174.900 -0.028 0.000 1.426 33 G CA -0.555 44.536 45.100 -0.015 0.000 0.794 33 G HN -0.076 nan 8.290 nan 0.000 0.483 34 L N -0.119 121.077 121.223 -0.045 0.000 2.959 34 L HA 0.301 4.638 4.340 -0.004 0.000 0.259 34 L C 0.106 176.939 176.870 -0.062 0.000 1.185 34 L CA -0.179 54.622 54.840 -0.065 0.000 0.998 34 L CB 0.295 42.298 42.059 -0.093 0.000 1.337 34 L HN 0.556 nan 8.230 nan 0.000 0.555 35 E N -1.338 118.834 120.200 -0.046 0.000 2.232 35 E HA 0.290 4.637 4.350 -0.004 0.000 0.264 35 E C 0.419 177.000 176.600 -0.033 0.000 0.973 35 E CA -0.734 55.641 56.400 -0.041 0.000 0.849 35 E CB 0.701 30.380 29.700 -0.034 0.000 1.198 35 E HN -0.108 nan 8.360 nan 0.000 0.407 36 E N 0.689 120.871 120.200 -0.030 0.000 2.070 36 E HA -0.229 4.119 4.350 -0.004 0.000 0.197 36 E C 1.282 177.870 176.600 -0.019 0.000 1.004 36 E CA 1.874 58.259 56.400 -0.024 0.000 0.805 36 E CB -0.108 29.578 29.700 -0.022 0.000 0.744 36 E HN 0.634 nan 8.360 nan 0.000 0.451 37 E N -0.284 119.905 120.200 -0.017 0.000 2.347 37 E HA -0.030 4.317 4.350 -0.004 0.000 0.196 37 E C 1.717 178.310 176.600 -0.011 0.000 1.008 37 E CA 0.637 57.029 56.400 -0.013 0.000 0.852 37 E CB 0.138 29.831 29.700 -0.012 0.000 0.783 37 E HN 0.051 nan 8.360 nan 0.000 0.505 38 S N 0.275 115.968 115.700 -0.013 0.000 2.421 38 S HA 0.065 4.532 4.470 -0.004 0.000 0.224 38 S C 1.806 176.402 174.600 -0.007 0.000 1.035 38 S CA 0.228 58.422 58.200 -0.009 0.000 0.953 38 S CB 0.146 63.340 63.200 -0.010 0.000 0.810 38 S HN 0.176 nan 8.310 nan 0.000 0.497 39 L N 1.135 122.352 121.223 -0.011 0.000 2.275 39 L HA 0.036 4.373 4.340 -0.004 0.000 0.215 39 L C 2.496 179.363 176.870 -0.005 0.000 1.119 39 L CA 0.925 55.760 54.840 -0.008 0.000 0.790 39 L CB -0.808 41.242 42.059 -0.016 0.000 0.919 39 L HN 0.368 nan 8.230 nan 0.000 0.443 40 G N -0.170 108.625 108.800 -0.008 0.000 2.484 40 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.218 40 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.218 40 G C 1.712 176.608 174.900 -0.007 0.000 1.130 40 G CA 0.846 45.942 45.100 -0.008 0.000 0.784 40 G HN 0.504 nan 8.290 nan 0.000 0.543 41 S N -0.427 115.270 115.700 -0.005 0.000 2.562 41 S HA 0.224 4.691 4.470 -0.004 0.000 0.221 41 S C 0.702 175.300 174.600 -0.002 0.000 0.975 41 S CA -0.276 57.921 58.200 -0.004 0.000 0.918 41 S CB 0.172 63.371 63.200 -0.002 0.000 0.772 41 S HN -0.029 nan 8.310 nan 0.000 0.531 42 V N 4.120 124.035 119.914 0.001 0.000 2.530 42 V HA 0.302 4.420 4.120 -0.004 0.000 0.282 42 V C -2.158 173.931 176.094 -0.007 0.000 1.048 42 V CA -1.824 60.479 62.300 0.005 0.000 0.997 42 V CB 0.450 32.284 31.823 0.019 0.000 0.987 42 V HN 0.260 nan 8.190 nan 0.000 0.477 43 P HA 0.232 nan 4.420 nan 0.000 0.265 43 P C -0.621 176.651 177.300 -0.046 0.000 1.193 43 P CA 0.214 63.287 63.100 -0.046 0.000 0.765 43 P CB 0.489 32.145 31.700 -0.074 0.000 0.823 44 A N 4.483 127.273 122.820 -0.051 0.000 2.324 44 A HA 0.704 5.022 4.320 -0.004 0.000 0.330 44 A C -2.164 175.377 177.584 -0.071 0.000 1.165 44 A CA -1.278 50.738 52.037 -0.034 0.000 0.813 44 A CB 0.048 19.040 19.000 -0.014 0.000 1.197 44 A HN 0.431 nan 8.150 nan 0.000 0.484 45 P HA 0.597 nan 4.420 nan 0.000 0.281 45 P C -0.723 176.655 177.300 0.130 0.000 1.249 45 P CA -0.248 62.890 63.100 0.063 0.000 0.810 45 P CB 1.576 33.367 31.700 0.151 0.000 1.008 46 A N 0.796 123.716 122.820 0.166 0.000 2.304 46 A HA 0.462 4.779 4.320 -0.004 0.000 0.323 46 A C 0.973 178.690 177.584 0.222 0.000 1.195 46 A CA -0.492 51.676 52.037 0.219 0.000 0.826 46 A CB 0.246 19.320 19.000 0.122 0.000 1.184 46 A HN 0.774 nan 8.150 nan 0.000 0.496 47 C N 0.389 119.822 119.300 0.222 0.000 3.070 47 C HA 0.703 5.161 4.460 -0.004 0.000 0.280 47 C C 0.759 175.760 174.990 0.019 0.000 1.264 47 C CA 0.240 59.275 59.018 0.030 0.000 1.690 47 C CB -1.226 26.336 27.740 -0.296 0.000 2.049 47 C HN 1.508 nan 8.230 nan 0.000 0.636 48 A N 0.329 123.190 122.820 0.069 0.000 2.589 48 A HA 0.717 5.034 4.320 -0.004 0.000 0.296 48 A C -1.801 175.895 177.584 0.186 0.000 1.062 48 A CA -0.262 51.849 52.037 0.123 0.000 0.686 48 A CB 0.976 20.035 19.000 0.098 0.000 1.282 48 A HN 0.573 nan 8.150 nan 0.000 0.404 49 L N 1.733 123.106 121.223 0.250 0.000 2.349 49 L HA 0.792 5.129 4.340 -0.004 0.000 0.278 49 L C -1.537 175.544 176.870 0.353 0.000 0.996 49 L CA -0.586 54.421 54.840 0.277 0.000 0.825 49 L CB 1.509 43.695 42.059 0.211 0.000 1.243 49 L HN 0.710 nan 8.230 nan 0.000 0.412 50 L N 5.303 126.720 121.223 0.324 0.000 2.296 50 L HA 0.633 4.971 4.340 -0.004 0.000 0.286 50 L C -1.202 175.841 176.870 0.287 0.000 1.023 50 L CA -0.213 54.808 54.840 0.302 0.000 0.812 50 L CB 1.519 43.728 42.059 0.250 0.000 1.223 50 L HN 0.710 nan 8.230 nan 0.000 0.421 51 L N 5.574 126.967 121.223 0.283 0.000 2.322 51 L HA 0.626 4.963 4.340 -0.004 0.000 0.281 51 L C -1.275 175.694 176.870 0.165 0.000 1.014 51 L CA -0.261 54.713 54.840 0.224 0.000 0.815 51 L CB 1.700 43.891 42.059 0.220 0.000 1.247 51 L HN 0.674 nan 8.230 nan 0.000 0.421 52 L N 5.796 127.039 121.223 0.035 0.000 2.329 52 L HA 0.776 5.114 4.340 -0.004 0.000 0.279 52 L C -1.385 175.502 176.870 0.029 0.000 1.014 52 L CA -0.490 54.209 54.840 -0.235 0.000 0.814 52 L CB 1.223 42.899 42.059 -0.638 0.000 1.257 52 L HN 0.731 nan 8.230 nan 0.000 0.424 53 F N 2.756 122.623 119.950 -0.139 0.000 2.668 53 F HA 0.774 5.300 4.527 -0.002 0.000 0.309 53 F C -2.898 172.862 175.800 -0.066 0.000 1.117 53 F CA -2.646 55.236 58.000 -0.197 0.000 0.951 53 F CB 0.643 39.679 39.000 0.059 0.000 1.323 53 F HN 0.220 nan 8.300 nan 0.000 0.451 54 P HA 0.151 nan 4.420 nan 0.000 0.271 54 P C -0.571 176.584 177.300 -0.243 0.000 1.226 54 P CA -0.054 62.859 63.100 -0.311 0.000 0.765 54 P CB 0.935 32.475 31.700 -0.265 0.000 0.835 55 L N 4.977 125.980 121.223 -0.366 0.000 2.395 55 L HA 0.181 4.519 4.340 -0.004 0.000 0.268 55 L C 0.616 177.465 176.870 -0.036 0.000 1.223 55 L CA 0.416 55.142 54.840 -0.189 0.000 1.093 55 L CB -1.369 40.549 42.059 -0.234 0.000 1.349 55 L HN 0.385 nan 8.230 nan 0.000 0.427 56 T N -0.846 113.764 114.554 0.094 0.000 2.881 56 T HA 0.573 4.921 4.350 -0.004 0.000 0.278 56 T C 1.341 176.127 174.700 0.143 0.000 0.982 56 T CA -0.202 61.953 62.100 0.092 0.000 0.989 56 T CB 1.347 70.278 68.868 0.104 0.000 1.058 56 T HN 0.376 nan 8.240 nan 0.000 0.529 57 A N 0.049 122.922 122.820 0.087 0.000 1.930 57 A HA -0.040 4.278 4.320 -0.004 0.000 0.217 57 A C 2.361 180.005 177.584 0.100 0.000 1.175 57 A CA 1.749 53.833 52.037 0.078 0.000 0.627 57 A CB -1.150 17.877 19.000 0.044 0.000 0.815 57 A HN 0.869 nan 8.150 nan 0.000 0.443 58 Q N -0.557 119.311 119.800 0.114 0.000 2.119 58 Q HA -0.206 4.132 4.340 -0.004 0.000 0.201 58 Q C 1.958 178.064 176.000 0.176 0.000 0.972 58 Q CA 2.044 57.919 55.803 0.121 0.000 0.847 58 Q CB -0.534 28.264 28.738 0.101 0.000 0.903 58 Q HN 0.844 nan 8.270 nan 0.000 0.433 59 H N -0.568 118.586 119.070 0.141 0.000 2.353 59 H HA -0.111 4.443 4.556 -0.005 0.000 0.300 59 H C 1.385 176.868 175.328 0.258 0.000 1.090 59 H CA 1.754 57.926 56.048 0.208 0.000 1.327 59 H CB 0.379 30.317 29.762 0.294 0.000 1.383 59 H HN 0.267 nan 8.280 nan 0.000 0.508 60 E N 0.492 120.756 120.200 0.107 0.000 2.150 60 E HA -0.079 4.269 4.350 -0.004 0.000 0.193 60 E C 2.125 178.720 176.600 -0.010 0.000 0.985 60 E CA 0.552 56.964 56.400 0.020 0.000 0.814 60 E CB -0.104 29.645 29.700 0.081 0.000 0.752 60 E HN 0.497 nan 8.360 nan 0.000 0.466 61 N N -0.704 118.017 118.700 0.034 0.000 2.171 61 N HA -0.137 4.601 4.740 -0.004 0.000 0.184 61 N C 1.708 177.227 175.510 0.016 0.000 1.021 61 N CA 0.874 53.939 53.050 0.025 0.000 0.854 61 N CB -0.225 38.291 38.487 0.048 0.000 0.994 61 N HN 0.186 nan 8.380 nan 0.000 0.426 62 F N 3.035 122.929 119.950 -0.094 0.000 2.126 62 F HA -0.137 4.387 4.527 -0.005 0.000 0.299 62 F C 2.325 178.046 175.800 -0.132 0.000 1.096 62 F CA 1.333 59.266 58.000 -0.112 0.000 1.255 62 F CB -0.022 38.897 39.000 -0.135 0.000 0.997 62 F HN -0.140 nan 8.300 nan 0.000 0.479 63 R N 1.108 121.448 120.500 -0.267 0.000 2.081 63 R HA -0.118 4.220 4.340 -0.004 0.000 0.235 63 R C 2.192 178.332 176.300 -0.266 0.000 1.131 63 R CA 1.178 57.090 56.100 -0.313 0.000 0.960 63 R CB -0.930 29.262 30.300 -0.179 0.000 0.856 63 R HN 0.310 nan 8.270 nan 0.000 0.436 64 K N 0.823 121.116 120.400 -0.178 0.000 2.020 64 K HA -0.128 4.190 4.320 -0.004 0.000 0.212 64 K C 1.905 178.419 176.600 -0.142 0.000 1.050 64 K CA 1.106 57.317 56.287 -0.127 0.000 0.929 64 K CB -0.108 32.346 32.500 -0.077 0.000 0.714 64 K HN 0.051 nan 8.250 nan 0.000 0.443 65 K N 1.079 121.371 120.400 -0.180 0.000 2.155 65 K HA -0.099 4.218 4.320 -0.004 0.000 0.203 65 K C 2.122 178.587 176.600 -0.224 0.000 1.052 65 K CA 0.791 56.977 56.287 -0.167 0.000 0.948 65 K CB -0.046 32.373 32.500 -0.135 0.000 0.728 65 K HN 0.298 nan 8.250 nan 0.000 0.448 66 Q N 0.566 120.122 119.800 -0.408 0.000 2.124 66 Q HA -0.103 4.235 4.340 -0.004 0.000 0.202 66 Q C 2.108 178.026 176.000 -0.136 0.000 0.977 66 Q CA 1.083 56.651 55.803 -0.393 0.000 0.850 66 Q CB -0.012 28.297 28.738 -0.716 0.000 0.901 66 Q HN 0.238 nan 8.270 nan 0.000 0.429 67 I N 0.637 121.145 120.570 -0.103 0.000 2.142 67 I HA -0.229 3.939 4.170 -0.004 0.000 0.240 67 I C 1.221 177.398 176.117 0.101 0.000 1.078 67 I CA 1.170 62.503 61.300 0.054 0.000 1.343 67 I CB -0.028 37.925 38.000 -0.078 0.000 1.046 67 I HN 0.071 nan 8.210 nan 0.000 0.405 68 E N 0.443 120.646 120.200 0.005 0.000 2.321 68 E HA -0.072 4.275 4.350 -0.004 0.000 0.189 68 E C 1.237 177.827 176.600 -0.017 0.000 1.125 68 E CA 0.146 56.548 56.400 0.003 0.000 1.005 68 E CB -0.044 29.647 29.700 -0.015 0.000 1.140 68 E HN 0.319 nan 8.360 nan 0.000 0.457 69 E N -0.622 119.566 120.200 -0.021 0.000 2.441 69 E HA 0.028 4.375 4.350 -0.004 0.000 0.207 69 E C 0.359 176.937 176.600 -0.038 0.000 0.803 69 E CA 0.107 56.485 56.400 -0.037 0.000 1.240 69 E CB 0.324 29.987 29.700 -0.060 0.000 1.233 69 E HN 0.163 nan 8.360 nan 0.000 0.590 70 L N 3.021 124.229 121.223 -0.025 0.000 2.873 70 L HA 0.092 4.429 4.340 -0.004 0.000 0.252 70 L C 1.450 178.233 176.870 -0.145 0.000 1.266 70 L CA 0.516 55.305 54.840 -0.084 0.000 1.111 70 L CB -0.538 41.483 42.059 -0.062 0.000 1.440 70 L HN 0.023 nan 8.230 nan 0.000 0.427 71 K N 0.521 120.870 120.400 -0.084 0.000 1.998 71 K HA -0.185 4.133 4.320 -0.004 0.000 0.228 71 K C 1.286 177.808 176.600 -0.130 0.000 1.053 71 K CA 1.706 57.946 56.287 -0.077 0.000 0.988 71 K CB -0.396 32.073 32.500 -0.051 0.000 0.735 71 K HN 0.495 nan 8.250 nan 0.000 0.448 72 G N 1.411 110.134 108.800 -0.128 0.000 4.959 72 G HA2 0.123 4.081 3.960 -0.004 0.000 0.297 72 G HA3 0.123 4.081 3.960 -0.004 0.000 0.297 72 G C -0.706 174.104 174.900 -0.151 0.000 1.351 72 G CA -0.538 44.480 45.100 -0.136 0.000 1.016 72 G HN 0.343 nan 8.290 nan 0.000 0.592 73 Q N -0.373 119.302 119.800 -0.209 0.000 2.454 73 Q HA 0.331 4.669 4.340 -0.004 0.000 0.247 73 Q C -0.320 175.573 176.000 -0.178 0.000 1.028 73 Q CA -0.356 55.331 55.803 -0.194 0.000 0.910 73 Q CB 1.061 29.654 28.738 -0.241 0.000 1.276 73 Q HN 0.136 nan 8.270 nan 0.000 0.489 74 E N 1.718 121.832 120.200 -0.144 0.000 2.152 74 E HA 0.276 4.624 4.350 -0.004 0.000 0.285 74 E C -1.612 174.930 176.600 -0.096 0.000 1.043 74 E CA -0.513 55.812 56.400 -0.125 0.000 0.839 74 E CB 0.985 30.611 29.700 -0.123 0.000 1.069 74 E HN 0.463 nan 8.360 nan 0.000 0.399 75 V N 4.549 124.422 119.914 -0.069 0.000 2.417 75 V HA 0.287 4.405 4.120 -0.004 0.000 0.291 75 V C 0.139 176.213 176.094 -0.033 0.000 1.024 75 V CA -0.865 61.443 62.300 0.014 0.000 0.861 75 V CB 1.619 33.400 31.823 -0.069 0.000 0.985 75 V HN 0.760 nan 8.190 nan 0.000 0.436 76 S N 6.875 122.567 115.700 -0.013 0.000 2.533 76 S HA 0.204 4.671 4.470 -0.004 0.000 0.282 76 S C -0.869 173.667 174.600 -0.108 0.000 1.304 76 S CA -0.938 57.227 58.200 -0.057 0.000 1.063 76 S CB 0.895 64.086 63.200 -0.015 0.000 0.881 76 S HN 0.702 nan 8.310 nan 0.000 0.493 77 P HA -0.032 nan 4.420 nan 0.000 0.231 77 P C 0.627 177.903 177.300 -0.040 0.000 1.158 77 P CA 0.710 63.781 63.100 -0.049 0.000 0.763 77 P CB 0.176 31.859 31.700 -0.029 0.000 0.805 78 K N -0.217 120.157 120.400 -0.042 0.000 2.418 78 K HA 0.073 4.391 4.320 -0.004 0.000 0.195 78 K C 0.339 176.922 176.600 -0.028 0.000 1.035 78 K CA 0.077 56.355 56.287 -0.015 0.000 1.003 78 K CB 0.062 32.564 32.500 0.004 0.000 0.793 78 K HN -0.071 nan 8.250 nan 0.000 0.494 79 V N 2.315 122.157 119.914 -0.121 0.000 2.521 79 V HA -0.060 4.058 4.120 -0.004 0.000 0.286 79 V C -0.339 175.766 176.094 0.018 0.000 1.034 79 V CA -0.289 61.920 62.300 -0.152 0.000 1.045 79 V CB 0.104 31.654 31.823 -0.455 0.000 0.974 79 V HN 0.104 nan 8.190 nan 0.000 0.480 80 Y N 6.876 127.183 120.300 0.012 0.000 2.404 80 Y HA 0.521 5.068 4.550 -0.005 0.000 0.344 80 Y C -0.664 175.375 175.900 0.232 0.000 0.995 80 Y CA -0.991 57.170 58.100 0.101 0.000 1.201 80 Y CB 0.764 39.284 38.460 0.101 0.000 1.151 80 Y HN 0.568 nan 8.280 nan 0.000 0.517 81 F N 8.628 128.491 119.950 -0.145 0.000 2.547 81 F HA 0.602 5.128 4.527 -0.002 0.000 0.316 81 F C -1.393 174.413 175.800 0.012 0.000 1.121 81 F CA -1.295 56.731 58.000 0.044 0.000 0.911 81 F CB 1.334 40.296 39.000 -0.063 0.000 1.179 81 F HN 0.499 nan 8.300 nan 0.000 0.443 82 M N 4.270 123.627 119.600 -0.406 0.000 2.530 82 M HA 0.598 5.076 4.480 -0.004 0.000 0.307 82 M C -1.730 174.104 176.300 -0.778 0.000 1.161 82 M CA -0.843 54.137 55.300 -0.533 0.000 0.903 82 M CB 2.468 34.952 32.600 -0.193 0.000 1.711 82 M HN 0.484 nan 8.290 nan 0.000 0.451 83 K N 1.707 121.790 120.400 -0.527 0.000 2.118 83 K HA 0.259 4.576 4.320 -0.004 0.000 0.264 83 K C -0.720 175.750 176.600 -0.217 0.000 1.000 83 K CA -0.542 55.548 56.287 -0.329 0.000 0.929 83 K CB 1.417 33.827 32.500 -0.152 0.000 1.021 83 K HN 0.698 nan 8.250 nan 0.000 0.463 84 Q N 1.456 121.180 119.800 -0.127 0.000 2.296 84 Q HA 0.072 4.410 4.340 -0.004 0.000 0.257 84 Q C -0.053 175.915 176.000 -0.053 0.000 0.942 84 Q CA -0.097 55.638 55.803 -0.115 0.000 0.939 84 Q CB 0.828 29.541 28.738 -0.041 0.000 1.198 84 Q HN 0.825 nan 8.270 nan 0.000 0.429 85 T N 0.541 115.076 114.554 -0.031 0.000 2.954 85 T HA 0.308 4.656 4.350 -0.004 0.000 0.252 85 T C 0.663 175.383 174.700 0.033 0.000 0.983 85 T CA -0.156 61.951 62.100 0.011 0.000 0.941 85 T CB 0.214 69.100 68.868 0.030 0.000 1.141 85 T HN 0.464 nan 8.240 nan 0.000 0.500 86 I N 2.914 123.524 120.570 0.065 0.000 2.342 86 I HA 0.502 4.669 4.170 -0.004 0.000 0.291 86 I C 1.111 177.248 176.117 0.034 0.000 1.010 86 I CA -0.974 60.369 61.300 0.072 0.000 1.308 86 I CB 1.114 39.204 38.000 0.150 0.000 1.400 86 I HN 0.274 nan 8.210 nan 0.000 0.488 87 G N 4.191 113.001 108.800 0.017 0.000 2.353 87 G HA2 -0.029 3.929 3.960 -0.004 0.000 0.239 87 G HA3 -0.029 3.929 3.960 -0.004 0.000 0.239 87 G C 0.567 175.475 174.900 0.013 0.000 1.295 87 G CA -0.074 45.032 45.100 0.009 0.000 0.884 87 G HN 0.871 nan 8.290 nan 0.000 0.537 88 N N -0.616 118.100 118.700 0.027 0.000 2.782 88 N HA -0.225 4.513 4.740 -0.004 0.000 0.251 88 N C 1.475 177.000 175.510 0.025 0.000 1.101 88 N CA 1.407 54.493 53.050 0.061 0.000 0.764 88 N CB -1.263 37.271 38.487 0.079 0.000 1.122 88 N HN 0.822 nan 8.380 nan 0.000 0.561 89 S N -1.974 113.714 115.700 -0.020 0.000 2.540 89 S HA 0.068 4.536 4.470 -0.004 0.000 0.218 89 S C 2.200 176.766 174.600 -0.058 0.000 0.977 89 S CA 0.292 58.418 58.200 -0.122 0.000 0.918 89 S CB -0.614 62.573 63.200 -0.022 0.000 0.806 89 S HN 0.502 nan 8.310 nan 0.000 0.496 90 C N 1.150 120.504 119.300 0.090 0.000 2.403 90 C HA 0.094 4.552 4.460 -0.004 0.000 0.277 90 C C 2.796 177.829 174.990 0.072 0.000 1.248 90 C CA 0.503 59.628 59.018 0.178 0.000 1.762 90 C CB -1.898 26.105 27.740 0.440 0.000 2.014 90 C HN 0.547 nan 8.230 nan 0.000 0.486 91 G N 0.822 109.637 108.800 0.026 0.000 2.491 91 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.218 91 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.218 91 G C 1.725 176.439 174.900 -0.310 0.000 1.180 91 G CA 1.817 46.609 45.100 -0.512 0.000 0.774 91 G HN 0.539 nan 8.290 nan 0.000 0.562 92 T N 1.388 115.914 114.554 -0.048 0.000 2.857 92 T HA -0.001 4.347 4.350 -0.004 0.000 0.266 92 T C 2.408 177.023 174.700 -0.142 0.000 1.048 92 T CA 0.614 62.706 62.100 -0.013 0.000 1.139 92 T CB -0.070 68.897 68.868 0.165 0.000 0.874 92 T HN 0.074 nan 8.240 nan 0.000 0.455 93 I N 1.814 122.231 120.570 -0.256 0.000 2.208 93 I HA -0.122 4.045 4.170 -0.004 0.000 0.245 93 I C 2.823 178.780 176.117 -0.266 0.000 1.097 93 I CA 1.427 62.493 61.300 -0.390 0.000 1.363 93 I CB -1.802 35.974 38.000 -0.373 0.000 1.051 93 I HN 0.295 nan 8.210 nan 0.000 0.413 94 G N 0.762 109.496 108.800 -0.109 0.000 2.418 94 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.217 94 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.217 94 G C 1.737 176.651 174.900 0.023 0.000 1.158 94 G CA 0.397 45.501 45.100 0.007 0.000 0.771 94 G HN 0.251 nan 8.290 nan 0.000 0.545 95 L N 0.559 121.748 121.223 -0.057 0.000 2.046 95 L HA 0.057 4.395 4.340 -0.004 0.000 0.208 95 L C 2.827 179.734 176.870 0.061 0.000 1.077 95 L CA 1.054 55.918 54.840 0.041 0.000 0.747 95 L CB -0.396 41.657 42.059 -0.009 0.000 0.896 95 L HN 0.212 nan 8.230 nan 0.000 0.432 96 I N -1.461 119.098 120.570 -0.018 0.000 2.163 96 I HA -0.374 3.794 4.170 -0.004 0.000 0.243 96 I C 2.387 178.518 176.117 0.024 0.000 1.085 96 I CA 1.461 62.748 61.300 -0.023 0.000 1.347 96 I CB -0.460 37.490 38.000 -0.083 0.000 1.044 96 I HN 0.374 nan 8.210 nan 0.000 0.408 97 H N 0.176 119.295 119.070 0.082 0.000 2.387 97 H HA -0.137 4.417 4.556 -0.003 0.000 0.299 97 H C 2.365 177.748 175.328 0.092 0.000 1.090 97 H CA 1.019 57.142 56.048 0.125 0.000 1.332 97 H CB 0.013 29.863 29.762 0.147 0.000 1.386 97 H HN 0.390 nan 8.280 nan 0.000 0.516 98 A N 0.381 123.326 122.820 0.210 0.000 1.877 98 A HA -0.138 4.180 4.320 -0.004 0.000 0.216 98 A C 2.574 180.178 177.584 0.033 0.000 1.186 98 A CA 1.631 53.748 52.037 0.134 0.000 0.620 98 A CB -0.730 18.390 19.000 0.200 0.000 0.822 98 A HN 0.208 nan 8.150 nan 0.000 0.443 99 V N -0.258 119.677 119.914 0.034 0.000 2.283 99 V HA -0.169 3.949 4.120 -0.004 0.000 0.243 99 V C 3.069 179.160 176.094 -0.006 0.000 1.039 99 V CA 1.802 64.095 62.300 -0.012 0.000 1.016 99 V CB -1.285 30.571 31.823 0.055 0.000 0.650 99 V HN 0.596 nan 8.190 nan 0.000 0.449 100 A N 0.347 123.150 122.820 -0.029 0.000 1.986 100 A HA -0.221 4.097 4.320 -0.004 0.000 0.220 100 A C 1.816 179.382 177.584 -0.030 0.000 1.171 100 A CA 2.010 53.958 52.037 -0.149 0.000 0.640 100 A CB -0.555 18.119 19.000 -0.544 0.000 0.811 100 A HN 0.627 nan 8.150 nan 0.000 0.451 101 N N -0.041 118.679 118.700 0.034 0.000 2.268 101 N HA 0.040 4.778 4.740 -0.004 0.000 0.204 101 N C -0.271 175.231 175.510 -0.013 0.000 1.124 101 N CA 0.114 53.192 53.050 0.047 0.000 0.838 101 N CB 0.212 38.754 38.487 0.091 0.000 0.994 101 N HN 0.404 nan 8.380 nan 0.000 0.489 102 N N 0.350 119.008 118.700 -0.070 0.000 2.466 102 N HA 0.103 4.841 4.740 -0.004 0.000 0.272 102 N C 0.515 175.913 175.510 -0.185 0.000 1.455 102 N CA -0.022 52.925 53.050 -0.171 0.000 0.875 102 N CB 0.747 39.052 38.487 -0.303 0.000 1.372 102 N HN 0.219 nan 8.380 nan 0.000 0.492 103 Q N 0.218 119.973 119.800 -0.076 0.000 2.436 103 Q HA -0.084 4.254 4.340 -0.004 0.000 0.209 103 Q C 1.023 177.003 176.000 -0.033 0.000 0.965 103 Q CA 0.905 56.697 55.803 -0.018 0.000 0.910 103 Q CB 0.141 28.925 28.738 0.077 0.000 0.980 103 Q HN 0.410 nan 8.270 nan 0.000 0.491 104 D N 0.313 120.680 120.400 -0.056 0.000 2.317 104 D HA -0.131 4.507 4.640 -0.004 0.000 0.211 104 D C 1.107 177.368 176.300 -0.066 0.000 0.966 104 D CA 0.806 54.783 54.000 -0.038 0.000 0.876 104 D CB 0.163 40.950 40.800 -0.022 0.000 0.927 104 D HN 0.202 nan 8.370 nan 0.000 0.519 105 K N -0.855 119.440 120.400 -0.176 0.000 2.367 105 K HA 0.207 4.524 4.320 -0.004 0.000 0.198 105 K C 0.231 176.663 176.600 -0.281 0.000 1.132 105 K CA -0.297 55.846 56.287 -0.241 0.000 0.941 105 K CB 0.876 33.013 32.500 -0.604 0.000 1.052 105 K HN -0.049 nan 8.250 nan 0.000 0.507 106 L N 0.839 121.826 121.223 -0.393 0.000 2.343 106 L HA 0.371 4.709 4.340 -0.004 0.000 0.275 106 L C 0.536 177.202 176.870 -0.339 0.000 1.056 106 L CA -0.238 54.377 54.840 -0.376 0.000 0.804 106 L CB 1.558 43.322 42.059 -0.490 0.000 1.203 106 L HN 0.088 nan 8.230 nan 0.000 0.440 107 G N 0.673 109.275 108.800 -0.330 0.000 2.744 107 G HA2 0.742 4.700 3.960 -0.004 0.000 0.302 107 G HA3 0.742 4.700 3.960 -0.004 0.000 0.302 107 G C -1.487 173.076 174.900 -0.562 0.000 1.292 107 G CA -0.314 44.618 45.100 -0.280 0.000 1.040 107 G HN 0.250 nan 8.290 nan 0.000 0.506 108 F N -0.723 119.246 119.950 0.031 0.000 2.599 108 F HA 0.380 4.904 4.527 -0.004 0.000 0.311 108 F C 0.411 176.235 175.800 0.040 0.000 1.076 108 F CA -0.898 57.123 58.000 0.035 0.000 0.937 108 F CB 2.188 41.203 39.000 0.025 0.000 1.282 108 F HN 0.700 nan 8.300 nan 0.000 0.460 109 E N 0.198 120.544 120.200 0.243 0.000 2.342 109 E HA 0.250 4.598 4.350 -0.004 0.000 0.257 109 E C -1.226 175.454 176.600 0.134 0.000 1.150 109 E CA -0.850 55.641 56.400 0.152 0.000 0.926 109 E CB 0.640 30.412 29.700 0.120 0.000 1.074 109 E HN 0.339 nan 8.360 nan 0.000 0.449 110 D N 0.455 120.908 120.400 0.088 0.000 2.401 110 D HA 0.236 4.873 4.640 -0.004 0.000 0.254 110 D C 0.762 177.093 176.300 0.052 0.000 1.192 110 D CA 1.439 55.476 54.000 0.061 0.000 0.885 110 D CB 0.859 41.686 40.800 0.045 0.000 1.147 110 D HN 0.801 nan 8.370 nan 0.000 0.478 111 G N 2.152 110.974 108.800 0.037 0.000 2.137 111 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.237 111 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.237 111 G C 0.514 175.435 174.900 0.035 0.000 1.002 111 G CA 0.288 45.404 45.100 0.027 0.000 0.702 111 G HN 0.640 nan 8.290 nan 0.000 0.515 112 S N -0.498 115.232 115.700 0.050 0.000 2.515 112 S HA 0.321 4.788 4.470 -0.004 0.000 0.285 112 S C 1.951 176.562 174.600 0.018 0.000 1.265 112 S CA 0.246 58.491 58.200 0.074 0.000 1.079 112 S CB 1.026 64.323 63.200 0.161 0.000 0.877 112 S HN 0.878 nan 8.310 nan 0.000 0.493 113 V N 6.434 126.373 119.914 0.041 0.000 2.343 113 V HA -0.136 3.982 4.120 -0.004 0.000 0.247 113 V C 2.263 178.379 176.094 0.037 0.000 1.051 113 V CA 1.698 64.014 62.300 0.027 0.000 1.036 113 V CB -0.858 30.976 31.823 0.018 0.000 0.654 113 V HN 0.841 nan 8.190 nan 0.000 0.451 114 L N 0.389 121.642 121.223 0.050 0.000 2.056 114 L HA -0.119 4.219 4.340 -0.004 0.000 0.207 114 L C 2.424 179.229 176.870 -0.108 0.000 1.078 114 L CA 2.001 56.883 54.840 0.070 0.000 0.749 114 L CB -0.903 41.265 42.059 0.181 0.000 0.901 114 L HN 0.233 nan 8.230 nan 0.000 0.433 115 K N -0.776 119.367 120.400 -0.429 0.000 2.063 115 K HA -0.296 4.021 4.320 -0.004 0.000 0.208 115 K C 2.200 178.605 176.600 -0.325 0.000 1.048 115 K CA 2.055 57.876 56.287 -0.778 0.000 0.928 115 K CB -0.109 31.886 32.500 -0.840 0.000 0.713 115 K HN 0.409 nan 8.250 nan 0.000 0.442 116 Q N -0.004 119.707 119.800 -0.150 0.000 2.124 116 Q HA -0.165 4.173 4.340 -0.004 0.000 0.202 116 Q C 1.837 177.835 176.000 -0.003 0.000 0.977 116 Q CA 1.659 57.426 55.803 -0.059 0.000 0.850 116 Q CB -0.396 28.335 28.738 -0.011 0.000 0.901 116 Q HN 0.371 nan 8.270 nan 0.000 0.429 117 F N -0.033 119.862 119.950 -0.092 0.000 2.113 117 F HA -0.091 4.434 4.527 -0.003 0.000 0.297 117 F C 1.512 177.294 175.800 -0.031 0.000 1.103 117 F CA 1.398 59.375 58.000 -0.038 0.000 1.248 117 F CB -0.189 38.807 39.000 -0.007 0.000 0.999 117 F HN 0.106 nan 8.300 nan 0.000 0.475 118 L N -0.857 120.294 121.223 -0.119 0.000 2.141 118 L HA -0.180 4.158 4.340 -0.004 0.000 0.209 118 L C 2.686 179.451 176.870 -0.174 0.000 1.094 118 L CA 1.345 56.048 54.840 -0.229 0.000 0.763 118 L CB -0.964 40.955 42.059 -0.232 0.000 0.908 118 L HN 0.226 nan 8.230 nan 0.000 0.437 119 S N -0.107 115.496 115.700 -0.161 0.000 2.387 119 S HA -0.166 4.301 4.470 -0.004 0.000 0.226 119 S C 1.809 176.348 174.600 -0.101 0.000 1.026 119 S CA 1.197 59.329 58.200 -0.114 0.000 0.972 119 S CB -0.015 63.119 63.200 -0.109 0.000 0.814 119 S HN 0.441 nan 8.310 nan 0.000 0.477 120 E N -0.068 120.051 120.200 -0.135 0.000 2.274 120 E HA -0.043 4.304 4.350 -0.004 0.000 0.194 120 E C 1.501 178.008 176.600 -0.155 0.000 0.996 120 E CA 1.386 57.711 56.400 -0.126 0.000 0.840 120 E CB 0.063 29.696 29.700 -0.112 0.000 0.772 120 E HN 0.753 nan 8.360 nan 0.000 0.491 121 T N -2.876 111.545 114.554 -0.221 0.000 3.085 121 T HA 0.174 4.521 4.350 -0.004 0.000 0.264 121 T C 1.307 175.989 174.700 -0.029 0.000 1.019 121 T CA -0.323 61.661 62.100 -0.193 0.000 0.910 121 T CB 0.487 69.109 68.868 -0.410 0.000 1.059 121 T HN -0.003 nan 8.240 nan 0.000 0.542 122 E N 2.599 122.806 120.200 0.011 0.000 2.058 122 E HA -0.193 4.155 4.350 -0.004 0.000 0.194 122 E C 1.962 178.574 176.600 0.020 0.000 0.997 122 E CA 1.388 57.835 56.400 0.078 0.000 0.801 122 E CB -0.004 29.717 29.700 0.035 0.000 0.746 122 E HN 0.774 nan 8.360 nan 0.000 0.450 123 K N -0.534 119.856 120.400 -0.017 0.000 2.444 123 K HA 0.084 4.402 4.320 -0.004 0.000 0.193 123 K C 0.706 177.277 176.600 -0.048 0.000 1.024 123 K CA 0.047 56.318 56.287 -0.027 0.000 1.077 123 K CB 0.158 32.645 32.500 -0.022 0.000 0.833 123 K HN 0.048 nan 8.250 nan 0.000 0.517 124 M N 2.211 121.767 119.600 -0.073 0.000 2.227 124 M HA 0.069 4.547 4.480 -0.004 0.000 0.316 124 M C 0.279 176.517 176.300 -0.104 0.000 1.144 124 M CA -0.489 54.759 55.300 -0.085 0.000 1.121 124 M CB 1.385 33.925 32.600 -0.101 0.000 1.440 124 M HN 0.177 nan 8.290 nan 0.000 0.473 125 S N 0.771 116.427 115.700 -0.073 0.000 2.603 125 S HA 0.249 4.717 4.470 -0.004 0.000 0.268 125 S C -2.194 172.354 174.600 -0.086 0.000 1.317 125 S CA -1.229 56.936 58.200 -0.057 0.000 1.012 125 S CB 0.568 63.756 63.200 -0.021 0.000 0.926 125 S HN 0.413 nan 8.310 nan 0.000 0.539 126 P HA -0.115 nan 4.420 nan 0.000 0.216 126 P C 1.022 178.261 177.300 -0.102 0.000 1.150 126 P CA 1.313 64.346 63.100 -0.112 0.000 0.843 126 P CB 0.020 31.749 31.700 0.049 0.000 0.787 127 E N -0.682 119.497 120.200 -0.035 0.000 2.072 127 E HA -0.157 4.191 4.350 -0.004 0.000 0.191 127 E C 1.747 178.337 176.600 -0.016 0.000 0.985 127 E CA 1.180 57.568 56.400 -0.020 0.000 0.801 127 E CB -0.815 28.887 29.700 0.004 0.000 0.750 127 E HN 0.273 nan 8.360 nan 0.000 0.452 128 D N -0.031 120.356 120.400 -0.022 0.000 2.219 128 D HA -0.075 4.563 4.640 -0.004 0.000 0.205 128 D C 1.800 178.098 176.300 -0.003 0.000 0.970 128 D CA 0.660 54.653 54.000 -0.013 0.000 0.851 128 D CB -0.052 40.733 40.800 -0.025 0.000 0.943 128 D HN 0.107 nan 8.370 nan 0.000 0.488 129 R N 0.695 121.175 120.500 -0.034 0.000 2.115 129 R HA 0.032 4.370 4.340 -0.004 0.000 0.230 129 R C 2.294 178.681 176.300 0.145 0.000 1.111 129 R CA 1.010 57.118 56.100 0.013 0.000 0.976 129 R CB -0.138 30.106 30.300 -0.094 0.000 0.870 129 R HN 0.054 nan 8.270 nan 0.000 0.445 130 A N 1.581 124.431 122.820 0.049 0.000 1.933 130 A HA -0.188 4.130 4.320 -0.004 0.000 0.218 130 A C 1.835 179.506 177.584 0.145 0.000 1.175 130 A CA 1.353 53.431 52.037 0.068 0.000 0.628 130 A CB -0.221 18.773 19.000 -0.009 0.000 0.814 130 A HN 0.192 nan 8.150 nan 0.000 0.444 131 K N -0.774 119.687 120.400 0.103 0.000 2.057 131 K HA -0.134 4.184 4.320 -0.004 0.000 0.207 131 K C 2.042 178.723 176.600 0.136 0.000 1.049 131 K CA 1.456 57.800 56.287 0.095 0.000 0.931 131 K CB -0.446 32.086 32.500 0.054 0.000 0.714 131 K HN 0.574 nan 8.250 nan 0.000 0.440 132 C N 0.251 119.666 119.300 0.192 0.000 2.440 132 C HA -0.078 4.380 4.460 -0.004 0.000 0.278 132 C C 2.354 177.569 174.990 0.375 0.000 1.295 132 C CA 0.077 59.257 59.018 0.270 0.000 1.738 132 C CB -0.877 27.029 27.740 0.276 0.000 1.987 132 C HN 0.412 nan 8.230 nan 0.000 0.492 133 F N 2.042 122.139 119.950 0.246 0.000 2.171 133 F HA -0.125 4.399 4.527 -0.004 0.000 0.300 133 F C 2.298 178.073 175.800 -0.042 0.000 1.090 133 F CA 1.729 59.732 58.000 0.004 0.000 1.293 133 F CB -0.410 38.565 39.000 -0.041 0.000 1.013 133 F HN 0.307 nan 8.300 nan 0.000 0.486 134 E N -0.028 120.225 120.200 0.088 0.000 2.153 134 E HA -0.211 4.137 4.350 -0.004 0.000 0.194 134 E C 1.663 178.214 176.600 -0.082 0.000 0.988 134 E CA 1.292 57.683 56.400 -0.016 0.000 0.811 134 E CB -0.112 29.619 29.700 0.050 0.000 0.746 134 E HN 0.458 nan 8.360 nan 0.000 0.466 135 K N 0.381 120.758 120.400 -0.039 0.000 2.404 135 K HA 0.069 4.387 4.320 -0.004 0.000 0.194 135 K C 0.509 177.066 176.600 -0.072 0.000 1.023 135 K CA -0.114 56.151 56.287 -0.036 0.000 1.094 135 K CB 0.300 32.808 32.500 0.013 0.000 0.841 135 K HN -0.079 nan 8.250 nan 0.000 0.523 136 N N 2.245 120.849 118.700 -0.159 0.000 2.767 136 N HA 0.006 4.744 4.740 -0.004 0.000 0.238 136 N C 0.209 175.554 175.510 -0.275 0.000 1.083 136 N CA 0.179 53.107 53.050 -0.202 0.000 0.964 136 N CB 0.686 39.017 38.487 -0.261 0.000 1.252 136 N HN 0.105 nan 8.380 nan 0.000 0.512 137 E N 1.588 121.685 120.200 -0.170 0.000 2.150 137 E HA -0.118 4.229 4.350 -0.004 0.000 0.193 137 E C 1.486 178.003 176.600 -0.138 0.000 0.985 137 E CA 0.576 56.886 56.400 -0.150 0.000 0.814 137 E CB 0.086 29.731 29.700 -0.092 0.000 0.752 137 E HN 0.629 nan 8.360 nan 0.000 0.466 138 A N 1.663 124.412 122.820 -0.119 0.000 1.877 138 A HA -0.134 4.184 4.320 -0.004 0.000 0.216 138 A C 2.309 179.829 177.584 -0.107 0.000 1.186 138 A CA 0.993 52.978 52.037 -0.087 0.000 0.620 138 A CB -0.638 18.328 19.000 -0.057 0.000 0.822 138 A HN 0.132 nan 8.150 nan 0.000 0.443 139 I N -0.564 119.899 120.570 -0.178 0.000 2.226 139 I HA -0.316 3.852 4.170 -0.004 0.000 0.245 139 I C 2.791 178.799 176.117 -0.183 0.000 1.100 139 I CA 1.533 62.716 61.300 -0.195 0.000 1.374 139 I CB -0.436 37.364 38.000 -0.334 0.000 1.057 139 I HN 0.455 nan 8.210 nan 0.000 0.413 140 Q N 0.437 120.063 119.800 -0.290 0.000 2.124 140 Q HA -0.175 4.163 4.340 -0.004 0.000 0.202 140 Q C 2.429 178.392 176.000 -0.061 0.000 0.977 140 Q CA 1.707 57.376 55.803 -0.222 0.000 0.850 140 Q CB -0.223 28.341 28.738 -0.289 0.000 0.901 140 Q HN 0.582 nan 8.270 nan 0.000 0.429 141 A N 0.816 123.599 122.820 -0.063 0.000 1.929 141 A HA -0.028 4.289 4.320 -0.004 0.000 0.216 141 A C 2.252 179.839 177.584 0.006 0.000 1.176 141 A CA 1.322 53.346 52.037 -0.021 0.000 0.628 141 A CB -0.610 18.371 19.000 -0.031 0.000 0.816 141 A HN 0.381 nan 8.150 nan 0.000 0.444 142 A N -0.678 122.145 122.820 0.005 0.000 1.902 142 A HA -0.168 4.150 4.320 -0.004 0.000 0.217 142 A C 1.981 179.585 177.584 0.034 0.000 1.181 142 A CA 2.033 54.081 52.037 0.019 0.000 0.623 142 A CB -0.936 18.074 19.000 0.018 0.000 0.818 142 A HN 0.791 nan 8.150 nan 0.000 0.443 143 H N -0.157 118.892 119.070 -0.036 0.000 2.290 143 H HA -0.157 4.397 4.556 -0.004 0.000 0.298 143 H C 1.519 176.835 175.328 -0.019 0.000 1.087 143 H CA 2.213 58.245 56.048 -0.027 0.000 1.291 143 H CB -0.091 29.663 29.762 -0.013 0.000 1.369 143 H HN 0.383 nan 8.280 nan 0.000 0.492 144 D N -0.124 120.354 120.400 0.130 0.000 2.178 144 D HA -0.053 4.585 4.640 -0.004 0.000 0.202 144 D C 2.195 178.492 176.300 -0.005 0.000 0.974 144 D CA 1.101 55.143 54.000 0.069 0.000 0.841 144 D CB -0.530 40.323 40.800 0.089 0.000 0.953 144 D HN 0.566 nan 8.370 nan 0.000 0.478 145 A N 0.255 123.071 122.820 -0.007 0.000 1.902 145 A HA -0.138 4.179 4.320 -0.004 0.000 0.217 145 A C 2.404 179.970 177.584 -0.030 0.000 1.181 145 A CA 1.285 53.315 52.037 -0.012 0.000 0.623 145 A CB -0.575 18.424 19.000 -0.002 0.000 0.818 145 A HN 0.164 nan 8.150 nan 0.000 0.443 146 V N -0.496 119.383 119.914 -0.059 0.000 2.446 146 V HA -0.093 4.025 4.120 -0.004 0.000 0.244 146 V C 2.993 179.024 176.094 -0.104 0.000 1.039 146 V CA 1.443 63.698 62.300 -0.074 0.000 1.045 146 V CB -1.138 30.631 31.823 -0.090 0.000 0.681 146 V HN 0.581 nan 8.190 nan 0.000 0.459 147 A N 0.779 123.497 122.820 -0.170 0.000 1.986 147 A HA -0.282 4.035 4.320 -0.004 0.000 0.220 147 A C 2.236 179.778 177.584 -0.069 0.000 1.171 147 A CA 2.131 54.067 52.037 -0.167 0.000 0.640 147 A CB -0.444 18.416 19.000 -0.234 0.000 0.811 147 A HN 0.635 nan 8.150 nan 0.000 0.451 148 Q N -0.429 119.345 119.800 -0.043 0.000 2.331 148 Q HA -0.074 4.264 4.340 -0.004 0.000 0.203 148 Q C 1.521 177.511 176.000 -0.016 0.000 0.944 148 Q CA 1.424 57.217 55.803 -0.018 0.000 0.892 148 Q CB -0.439 28.294 28.738 -0.008 0.000 0.983 148 Q HN 0.649 nan 8.270 nan 0.000 0.482 149 E N 0.761 120.948 120.200 -0.022 0.000 2.265 149 E HA -0.109 4.239 4.350 -0.004 0.000 0.196 149 E C 1.553 178.146 176.600 -0.012 0.000 0.996 149 E CA 1.029 57.421 56.400 -0.014 0.000 0.832 149 E CB -0.151 29.541 29.700 -0.012 0.000 0.756 149 E HN 0.537 nan 8.360 nan 0.000 0.491 150 G N 0.316 109.106 108.800 -0.017 0.000 2.616 150 G HA2 -0.158 3.799 3.960 -0.004 0.000 0.215 150 G HA3 -0.158 3.799 3.960 -0.004 0.000 0.215 150 G C 0.391 175.287 174.900 -0.007 0.000 1.284 150 G CA 1.320 46.412 45.100 -0.013 0.000 0.823 150 G HN 0.337 nan 8.290 nan 0.000 0.569 151 Q N -2.699 117.098 119.800 -0.004 0.000 2.756 151 Q HA 0.500 4.838 4.340 -0.004 0.000 0.295 151 Q C -1.727 174.275 176.000 0.003 0.000 0.903 151 Q CA -0.897 54.906 55.803 -0.000 0.000 0.768 151 Q CB 0.769 29.506 28.738 -0.000 0.000 1.472 151 Q HN 0.105 nan 8.270 nan 0.000 0.416 152 C N 1.472 120.775 119.300 0.005 0.000 2.242 152 C HA 0.656 5.114 4.460 -0.004 0.000 0.317 152 C C -0.062 174.933 174.990 0.009 0.000 1.087 152 C CA -0.399 58.623 59.018 0.007 0.000 1.535 152 C CB -0.796 26.948 27.740 0.006 0.000 1.893 152 C HN 0.499 nan 8.230 nan 0.000 0.426 153 R N 0.893 121.400 120.500 0.012 0.000 2.606 153 R HA 0.412 4.749 4.340 -0.004 0.000 0.249 153 R C 0.702 177.011 176.300 0.015 0.000 1.127 153 R CA -0.531 55.577 56.100 0.013 0.000 1.133 153 R CB 0.954 31.263 30.300 0.015 0.000 1.243 153 R HN 0.383 nan 8.270 nan 0.000 0.558 154 V N 1.545 121.468 119.914 0.016 0.000 3.596 154 V HA -0.080 4.038 4.120 -0.004 0.000 0.289 154 V C 1.199 177.306 176.094 0.022 0.000 1.336 154 V CA 0.765 63.074 62.300 0.016 0.000 1.137 154 V CB -0.319 31.512 31.823 0.013 0.000 0.966 154 V HN 0.702 nan 8.190 nan 0.000 0.428 155 D N 1.115 121.534 120.400 0.031 0.000 2.412 155 D HA -0.301 4.336 4.640 -0.004 0.000 0.191 155 D C 1.555 177.875 176.300 0.033 0.000 1.019 155 D CA 2.436 56.465 54.000 0.048 0.000 0.866 155 D CB 0.037 40.873 40.800 0.060 0.000 0.966 155 D HN 0.643 nan 8.370 nan 0.000 0.459 156 D N -1.068 119.344 120.400 0.020 0.000 4.372 156 D HA -0.308 4.329 4.640 -0.004 0.000 0.169 156 D C 1.209 177.503 176.300 -0.010 0.000 0.680 156 D CA 2.598 56.601 54.000 0.005 0.000 1.152 156 D CB -1.516 39.285 40.800 0.001 0.000 0.585 156 D HN 0.320 nan 8.370 nan 0.000 0.493 157 K N 0.781 121.166 120.400 -0.026 0.000 1.965 157 K HA -0.056 4.262 4.320 -0.004 0.000 0.214 157 K C 0.619 177.158 176.600 -0.102 0.000 1.042 157 K CA 1.522 57.774 56.287 -0.058 0.000 0.950 157 K CB -0.762 31.700 32.500 -0.064 0.000 0.733 157 K HN 0.338 nan 8.250 nan 0.000 0.441 158 V N 4.147 123.979 119.914 -0.136 0.000 2.613 158 V HA -0.110 4.008 4.120 -0.004 0.000 0.289 158 V C -0.092 175.722 176.094 -0.467 0.000 0.985 158 V CA 0.220 62.312 62.300 -0.346 0.000 1.181 158 V CB -0.993 30.610 31.823 -0.366 0.000 0.883 158 V HN 0.303 nan 8.190 nan 0.000 0.465 159 N N 5.029 123.443 118.700 -0.476 0.000 2.422 159 N HA 0.487 5.225 4.740 -0.004 0.000 0.264 159 N C -0.631 174.510 175.510 -0.615 0.000 1.063 159 N CA -0.051 52.774 53.050 -0.376 0.000 0.959 159 N CB 1.210 39.565 38.487 -0.221 0.000 1.087 159 N HN 0.487 nan 8.380 nan 0.000 0.483 160 F N 0.481 120.296 119.950 -0.225 0.000 2.497 160 F HA 0.311 4.836 4.527 -0.005 0.000 0.331 160 F C 0.689 176.268 175.800 -0.369 0.000 1.060 160 F CA -0.744 57.034 58.000 -0.370 0.000 0.989 160 F CB 1.105 39.868 39.000 -0.394 0.000 1.245 160 F HN 0.385 nan 8.300 nan 0.000 0.486 161 H N 0.526 119.247 119.070 -0.581 0.000 2.637 161 H HA 0.484 5.038 4.556 -0.003 0.000 0.363 161 H C -1.681 173.377 175.328 -0.449 0.000 1.131 161 H CA -1.718 54.014 56.048 -0.527 0.000 1.183 161 H CB 1.097 30.445 29.762 -0.690 0.000 1.637 161 H HN 0.387 nan 8.280 nan 0.000 0.531 162 F N 5.322 125.092 119.950 -0.299 0.000 2.410 162 F HA 0.361 4.884 4.527 -0.006 0.000 0.349 162 F C 0.356 175.921 175.800 -0.392 0.000 1.117 162 F CA -0.596 57.264 58.000 -0.234 0.000 1.104 162 F CB 0.795 39.741 39.000 -0.090 0.000 1.122 162 F HN 0.447 nan 8.300 nan 0.000 0.483 163 I N 2.057 122.642 120.570 0.025 0.000 2.785 163 I HA 0.732 4.899 4.170 -0.004 0.000 0.302 163 I C -1.888 174.202 176.117 -0.045 0.000 1.069 163 I CA -1.262 60.008 61.300 -0.051 0.000 1.045 163 I CB 2.310 40.237 38.000 -0.122 0.000 1.236 163 I HN 0.463 nan 8.210 nan 0.000 0.429 164 L N 4.076 125.234 121.223 -0.108 0.000 2.346 164 L HA 0.621 4.959 4.340 -0.004 0.000 0.276 164 L C -1.600 175.122 176.870 -0.246 0.000 1.006 164 L CA -0.107 54.712 54.840 -0.035 0.000 0.817 164 L CB 1.647 43.782 42.059 0.127 0.000 1.272 164 L HN 0.520 nan 8.230 nan 0.000 0.421 165 F N 3.938 123.961 119.950 0.122 0.000 2.411 165 F HA 0.498 5.023 4.527 -0.003 0.000 0.352 165 F C 0.189 176.064 175.800 0.125 0.000 1.123 165 F CA -0.313 57.757 58.000 0.117 0.000 1.044 165 F CB 1.349 40.386 39.000 0.063 0.000 1.135 165 F HN 0.514 nan 8.300 nan 0.000 0.461 166 N N 1.406 120.278 118.700 0.286 0.000 2.242 166 N HA 0.258 4.996 4.740 -0.004 0.000 0.292 166 N C -1.519 174.141 175.510 0.250 0.000 1.125 166 N CA -0.789 52.392 53.050 0.220 0.000 0.783 166 N CB 1.331 39.919 38.487 0.168 0.000 1.558 166 N HN 0.469 nan 8.380 nan 0.000 0.472 167 N N 1.797 120.610 118.700 0.190 0.000 2.426 167 N HA 0.399 5.136 4.740 -0.004 0.000 0.275 167 N C -1.669 173.965 175.510 0.206 0.000 1.019 167 N CA -0.044 53.127 53.050 0.201 0.000 0.941 167 N CB 1.123 39.688 38.487 0.129 0.000 1.123 167 N HN 0.203 nan 8.380 nan 0.000 0.486 168 V N 2.972 123.074 119.914 0.313 0.000 2.569 168 V HA 0.198 4.315 4.120 -0.004 0.000 0.301 168 V C 0.142 176.416 176.094 0.301 0.000 1.044 168 V CA -0.710 61.738 62.300 0.247 0.000 0.874 168 V CB 1.606 33.505 31.823 0.126 0.000 1.002 168 V HN 0.728 nan 8.190 nan 0.000 0.424 169 D N 3.563 124.077 120.400 0.191 0.000 2.911 169 D HA -0.185 4.453 4.640 -0.004 0.000 0.227 169 D C 1.226 177.664 176.300 0.230 0.000 1.164 169 D CA 2.399 56.512 54.000 0.189 0.000 0.782 169 D CB -1.037 39.874 40.800 0.187 0.000 1.094 169 D HN 1.722 nan 8.370 nan 0.000 0.425 170 G N -0.791 108.113 108.800 0.174 0.000 2.132 170 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.234 170 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.234 170 G C 0.084 174.953 174.900 -0.052 0.000 0.989 170 G CA 0.426 45.567 45.100 0.068 0.000 0.676 170 G HN 0.652 nan 8.290 nan 0.000 0.522 171 H N -1.320 117.799 119.070 0.081 0.000 2.690 171 H HA 0.513 5.067 4.556 -0.004 0.000 0.368 171 H C -0.497 174.815 175.328 -0.026 0.000 1.150 171 H CA -0.860 55.169 56.048 -0.031 0.000 1.174 171 H CB 2.172 31.837 29.762 -0.161 0.000 1.684 171 H HN 0.195 nan 8.280 nan 0.000 0.538 172 L N 3.230 124.466 121.223 0.022 0.000 2.281 172 L HA 0.227 4.564 4.340 -0.004 0.000 0.285 172 L C -1.404 175.472 176.870 0.010 0.000 1.074 172 L CA -0.034 54.867 54.840 0.101 0.000 0.817 172 L CB -0.258 41.882 42.059 0.134 0.000 1.168 172 L HN 0.384 nan 8.230 nan 0.000 0.434 173 Y N 3.237 123.680 120.300 0.239 0.000 2.393 173 Y HA 0.421 4.969 4.550 -0.004 0.000 0.341 173 Y C -0.039 175.984 175.900 0.205 0.000 0.988 173 Y CA -0.594 57.617 58.100 0.186 0.000 1.078 173 Y CB 1.594 40.098 38.460 0.074 0.000 1.203 173 Y HN 0.578 nan 8.280 nan 0.000 0.453 174 E N 4.518 124.918 120.200 0.334 0.000 2.134 174 E HA 0.438 4.786 4.350 -0.004 0.000 0.278 174 E C -1.706 174.882 176.600 -0.020 0.000 0.959 174 E CA -0.452 55.966 56.400 0.029 0.000 0.783 174 E CB 0.621 30.442 29.700 0.203 0.000 1.095 174 E HN 0.654 nan 8.360 nan 0.000 0.399 175 L N 4.667 125.823 121.223 -0.112 0.000 2.280 175 L HA 0.422 4.760 4.340 -0.004 0.000 0.287 175 L C -0.488 176.429 176.870 0.079 0.000 1.023 175 L CA -0.738 54.056 54.840 -0.078 0.000 0.819 175 L CB 1.298 43.173 42.059 -0.307 0.000 1.212 175 L HN 0.503 nan 8.230 nan 0.000 0.420 176 D N 2.156 122.732 120.400 0.292 0.000 2.575 176 D HA 0.245 4.882 4.640 -0.004 0.000 0.250 176 D C 0.874 177.522 176.300 0.579 0.000 1.279 176 D CA -0.435 53.805 54.000 0.400 0.000 0.925 176 D CB 2.318 43.345 40.800 0.379 0.000 1.261 176 D HN 0.564 nan 8.370 nan 0.000 0.567 177 G N 2.813 111.896 108.800 0.471 0.000 2.559 177 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.216 177 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.216 177 G C 1.256 176.280 174.900 0.207 0.000 1.126 177 G CA 0.255 45.498 45.100 0.239 0.000 0.778 177 G HN 0.455 nan 8.290 nan 0.000 0.543 178 R N -0.948 119.720 120.500 0.279 0.000 2.275 178 R HA 0.231 4.568 4.340 -0.004 0.000 0.199 178 R C 0.714 177.102 176.300 0.147 0.000 0.989 178 R CA 0.005 56.203 56.100 0.162 0.000 1.016 178 R CB 0.002 30.357 30.300 0.092 0.000 0.918 178 R HN 0.274 nan 8.270 nan 0.000 0.473 179 M N 1.417 121.146 119.600 0.214 0.000 2.247 179 M HA 0.128 4.606 4.480 -0.004 0.000 0.326 179 M C -1.468 174.844 176.300 0.021 0.000 1.134 179 M CA -2.387 52.942 55.300 0.049 0.000 1.136 179 M CB 0.540 33.152 32.600 0.021 0.000 1.454 179 M HN -0.189 nan 8.290 nan 0.000 0.467 180 P HA 0.005 nan 4.420 nan 0.000 0.225 180 P C -0.640 176.592 177.300 -0.114 0.000 1.156 180 P CA 1.115 64.066 63.100 -0.248 0.000 0.787 180 P CB 0.106 31.528 31.700 -0.463 0.000 0.802 181 F N -3.649 116.261 119.950 -0.067 0.000 2.711 181 F HA 0.737 5.263 4.527 -0.002 0.000 0.313 181 F C -3.247 172.089 175.800 -0.774 0.000 1.141 181 F CA -3.877 53.869 58.000 -0.424 0.000 0.941 181 F CB -0.587 38.286 39.000 -0.211 0.000 1.349 181 F HN -0.441 nan 8.300 nan 0.000 0.464 182 P HA 0.292 nan 4.420 nan 0.000 0.272 182 P C -0.910 176.405 177.300 0.026 0.000 1.223 182 P CA -0.346 62.524 63.100 -0.385 0.000 0.784 182 P CB 1.042 32.546 31.700 -0.326 0.000 0.923 183 V N 2.980 122.932 119.914 0.064 0.000 2.350 183 V HA 0.217 4.335 4.120 -0.004 0.000 0.276 183 V C 0.449 176.450 176.094 -0.155 0.000 1.028 183 V CA -0.599 61.686 62.300 -0.025 0.000 0.860 183 V CB 0.655 32.453 31.823 -0.041 0.000 0.990 183 V HN 0.509 nan 8.190 nan 0.000 0.453 184 N N 3.640 122.197 118.700 -0.239 0.000 2.401 184 N HA 0.109 4.847 4.740 -0.004 0.000 0.255 184 N C 0.480 175.768 175.510 -0.370 0.000 1.110 184 N CA -0.082 52.707 53.050 -0.435 0.000 0.949 184 N CB 0.380 38.648 38.487 -0.365 0.000 1.110 184 N HN 0.607 nan 8.380 nan 0.000 0.490 185 H N 2.775 121.773 119.070 -0.121 0.000 2.568 185 H HA 0.209 4.762 4.556 -0.004 0.000 0.302 185 H C 1.262 176.579 175.328 -0.017 0.000 1.065 185 H CA 0.487 56.529 56.048 -0.010 0.000 1.140 185 H CB -0.133 29.669 29.762 0.067 0.000 1.474 185 H HN 0.818 nan 8.280 nan 0.000 0.545 186 G N 0.739 109.573 108.800 0.056 0.000 2.693 186 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.226 186 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.226 186 G C -0.093 174.799 174.900 -0.014 0.000 1.354 186 G CA -0.441 44.721 45.100 0.102 0.000 0.873 186 G HN 0.568 nan 8.290 nan 0.000 0.562 187 A N -0.461 122.257 122.820 -0.170 0.000 2.540 187 A HA 0.622 4.940 4.320 -0.004 0.000 0.239 187 A C 0.856 178.338 177.584 -0.170 0.000 1.061 187 A CA 1.838 53.674 52.037 -0.334 0.000 0.758 187 A CB 0.358 19.225 19.000 -0.222 0.000 0.991 187 A HN 2.394 nan 8.150 nan 0.000 0.502 188 S N 1.018 116.618 115.700 -0.166 0.000 2.535 188 S HA 0.546 5.014 4.470 -0.004 0.000 0.272 188 S C -0.447 174.127 174.600 -0.045 0.000 1.149 188 S CA -0.042 58.118 58.200 -0.066 0.000 0.888 188 S CB 1.483 64.673 63.200 -0.016 0.000 1.110 188 S HN 1.379 nan 8.310 nan 0.000 0.463 189 S N 1.780 117.467 115.700 -0.022 0.000 2.646 189 S HA 0.381 4.849 4.470 -0.004 0.000 0.276 189 S C 1.103 175.714 174.600 0.019 0.000 1.222 189 S CA -0.394 57.804 58.200 -0.004 0.000 1.014 189 S CB 0.871 64.067 63.200 -0.005 0.000 0.991 189 S HN 0.772 nan 8.310 nan 0.000 0.533 190 E N 1.530 121.748 120.200 0.030 0.000 2.110 190 E HA -0.122 4.225 4.350 -0.004 0.000 0.193 190 E C 0.790 177.419 176.600 0.048 0.000 0.988 190 E CA 1.227 57.655 56.400 0.047 0.000 0.804 190 E CB -0.117 29.614 29.700 0.052 0.000 0.745 190 E HN 0.641 nan 8.360 nan 0.000 0.458 191 D N -0.347 120.074 120.400 0.035 0.000 2.277 191 D HA -0.067 4.571 4.640 -0.004 0.000 0.208 191 D C 1.520 177.832 176.300 0.021 0.000 0.962 191 D CA 1.054 55.072 54.000 0.031 0.000 0.865 191 D CB -0.007 40.806 40.800 0.021 0.000 0.939 191 D HN 0.205 nan 8.370 nan 0.000 0.510 192 T N -1.673 112.889 114.554 0.014 0.000 3.214 192 T HA 0.174 4.521 4.350 -0.004 0.000 0.264 192 T C 1.546 176.247 174.700 0.002 0.000 1.012 192 T CA -0.348 61.754 62.100 0.002 0.000 0.901 192 T CB -0.123 68.740 68.868 -0.008 0.000 1.070 192 T HN -0.063 nan 8.240 nan 0.000 0.561 193 L N 1.132 122.368 121.223 0.021 0.000 1.994 193 L HA 0.161 4.498 4.340 -0.004 0.000 0.208 193 L C 2.214 179.087 176.870 0.005 0.000 1.071 193 L CA 1.652 56.511 54.840 0.032 0.000 0.745 193 L CB -0.516 41.582 42.059 0.065 0.000 0.892 193 L HN 0.324 nan 8.230 nan 0.000 0.431 194 L N -0.244 120.982 121.223 0.006 0.000 2.012 194 L HA -0.265 4.073 4.340 -0.004 0.000 0.210 194 L C 2.738 179.572 176.870 -0.060 0.000 1.073 194 L CA 1.862 56.691 54.840 -0.018 0.000 0.748 194 L CB -0.814 41.245 42.059 0.000 0.000 0.891 194 L HN 0.367 nan 8.230 nan 0.000 0.431 195 K N 0.223 120.595 120.400 -0.047 0.000 2.009 195 K HA -0.231 4.087 4.320 -0.004 0.000 0.210 195 K C 1.656 178.203 176.600 -0.088 0.000 1.049 195 K CA 2.157 58.408 56.287 -0.060 0.000 0.929 195 K CB -0.106 32.370 32.500 -0.040 0.000 0.714 195 K HN 0.260 nan 8.250 nan 0.000 0.440 196 D N 0.107 120.460 120.400 -0.079 0.000 2.144 196 D HA -0.087 4.551 4.640 -0.004 0.000 0.200 196 D C 1.720 177.910 176.300 -0.183 0.000 0.978 196 D CA 1.219 55.163 54.000 -0.094 0.000 0.833 196 D CB -0.101 40.671 40.800 -0.047 0.000 0.961 196 D HN 0.373 nan 8.370 nan 0.000 0.470 197 A N 0.880 123.563 122.820 -0.228 0.000 1.930 197 A HA 0.115 4.433 4.320 -0.004 0.000 0.215 197 A C 2.272 179.490 177.584 -0.609 0.000 1.176 197 A CA 1.603 53.330 52.037 -0.516 0.000 0.632 197 A CB -0.532 18.237 19.000 -0.385 0.000 0.819 197 A HN 0.202 nan 8.150 nan 0.000 0.445 198 A N -0.018 122.601 122.820 -0.336 0.000 1.972 198 A HA -0.158 4.160 4.320 -0.004 0.000 0.219 198 A C 2.099 179.544 177.584 -0.231 0.000 1.169 198 A CA 1.914 53.796 52.037 -0.258 0.000 0.635 198 A CB -0.431 18.477 19.000 -0.152 0.000 0.810 198 A HN 0.541 nan 8.150 nan 0.000 0.446 199 K N -0.183 120.093 120.400 -0.206 0.000 2.057 199 K HA -0.110 4.208 4.320 -0.004 0.000 0.207 199 K C 1.736 178.236 176.600 -0.167 0.000 1.049 199 K CA 1.741 57.934 56.287 -0.155 0.000 0.931 199 K CB -0.221 32.207 32.500 -0.120 0.000 0.714 199 K HN 0.274 nan 8.250 nan 0.000 0.440 200 V N 0.607 120.363 119.914 -0.264 0.000 2.453 200 V HA -0.263 3.854 4.120 -0.004 0.000 0.247 200 V C 2.451 178.509 176.094 -0.061 0.000 1.048 200 V CA 1.423 63.600 62.300 -0.205 0.000 1.049 200 V CB -0.468 31.119 31.823 -0.393 0.000 0.672 200 V HN 0.482 nan 8.190 nan 0.000 0.457 201 C N 0.084 119.214 119.300 -0.282 0.000 2.425 201 C HA -0.131 4.327 4.460 -0.004 0.000 0.277 201 C C 2.873 177.816 174.990 -0.079 0.000 1.280 201 C CA 0.855 59.769 59.018 -0.174 0.000 1.744 201 C CB -1.204 26.368 27.740 -0.281 0.000 1.989 201 C HN 0.495 nan 8.230 nan 0.000 0.491 202 R N 0.686 121.114 120.500 -0.120 0.000 2.189 202 R HA -0.089 4.249 4.340 -0.004 0.000 0.223 202 R C 1.950 178.191 176.300 -0.099 0.000 1.092 202 R CA 0.926 56.950 56.100 -0.126 0.000 0.989 202 R CB -0.294 29.937 30.300 -0.115 0.000 0.876 202 R HN 0.692 nan 8.270 nan 0.000 0.457 203 E N -0.061 120.107 120.200 -0.054 0.000 2.150 203 E HA -0.144 4.204 4.350 -0.004 0.000 0.193 203 E C 1.508 178.003 176.600 -0.174 0.000 0.985 203 E CA 0.962 57.303 56.400 -0.099 0.000 0.814 203 E CB -0.069 29.580 29.700 -0.086 0.000 0.752 203 E HN 0.242 nan 8.360 nan 0.000 0.466 204 F N 0.977 120.805 119.950 -0.203 0.000 2.146 204 F HA -0.149 4.375 4.527 -0.005 0.000 0.298 204 F C 2.615 178.298 175.800 -0.195 0.000 1.096 204 F CA 1.227 59.119 58.000 -0.180 0.000 1.275 204 F CB -0.506 38.406 39.000 -0.146 0.000 1.008 204 F HN -0.063 nan 8.300 nan 0.000 0.480 205 T N -0.711 113.696 114.554 -0.245 0.000 2.777 205 T HA -0.160 4.188 4.350 -0.004 0.000 0.266 205 T C 1.728 176.310 174.700 -0.195 0.000 1.040 205 T CA 1.466 63.261 62.100 -0.508 0.000 1.141 205 T CB -0.265 68.287 68.868 -0.528 0.000 0.868 205 T HN 0.303 nan 8.240 nan 0.000 0.444 206 E N 0.507 120.623 120.200 -0.139 0.000 2.274 206 E HA 0.008 4.356 4.350 -0.004 0.000 0.194 206 E C 2.456 179.017 176.600 -0.066 0.000 0.996 206 E CA 0.425 56.771 56.400 -0.089 0.000 0.840 206 E CB 0.027 29.675 29.700 -0.086 0.000 0.772 206 E HN 0.356 nan 8.360 nan 0.000 0.491 207 R N 0.750 121.196 120.500 -0.090 0.000 2.119 207 R HA -0.010 4.327 4.340 -0.004 0.000 0.222 207 R C 0.419 176.735 176.300 0.028 0.000 1.088 207 R CA 0.696 56.750 56.100 -0.077 0.000 0.984 207 R CB 0.251 30.424 30.300 -0.211 0.000 0.884 207 R HN 0.013 nan 8.270 nan 0.000 0.447 208 E N 1.483 121.749 120.200 0.111 0.000 2.360 208 E HA 0.014 4.362 4.350 -0.004 0.000 0.253 208 E C 0.313 177.003 176.600 0.151 0.000 1.189 208 E CA -0.123 56.394 56.400 0.195 0.000 1.252 208 E CB 0.957 30.904 29.700 0.411 0.000 1.408 208 E HN 0.260 nan 8.360 nan 0.000 0.464 209 Q N 1.399 121.245 119.800 0.076 0.000 1.991 209 Q HA -0.228 4.110 4.340 -0.004 0.000 0.213 209 Q C 1.672 177.710 176.000 0.063 0.000 1.022 209 Q CA 2.473 58.303 55.803 0.045 0.000 0.877 209 Q CB -0.241 28.515 28.738 0.030 0.000 0.970 209 Q HN 0.552 nan 8.270 nan 0.000 0.414 210 G N -0.228 108.616 108.800 0.075 0.000 2.534 210 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.217 210 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.217 210 G C 0.244 175.212 174.900 0.114 0.000 1.128 210 G CA 0.281 45.426 45.100 0.075 0.000 0.784 210 G HN 0.333 nan 8.290 nan 0.000 0.542 211 E N 0.081 120.389 120.200 0.181 0.000 2.344 211 E HA 0.296 4.643 4.350 -0.004 0.000 0.270 211 E C 0.965 177.772 176.600 0.345 0.000 1.021 211 E CA -0.090 56.466 56.400 0.260 0.000 0.887 211 E CB 1.439 31.339 29.700 0.332 0.000 0.997 211 E HN -0.090 nan 8.360 nan 0.000 0.429 212 V N 4.945 125.014 119.914 0.258 0.000 3.307 212 V HA 0.069 4.186 4.120 -0.004 0.000 0.253 212 V C 0.856 177.127 176.094 0.295 0.000 1.149 212 V CA 0.459 62.907 62.300 0.247 0.000 1.112 212 V CB -0.245 31.656 31.823 0.130 0.000 0.777 212 V HN 0.575 nan 8.190 nan 0.000 0.464 213 R N 0.646 121.263 120.500 0.195 0.000 4.113 213 R HA 0.249 4.586 4.340 -0.004 0.000 0.179 213 R C -1.125 175.086 176.300 -0.148 0.000 1.781 213 R CA 0.198 56.325 56.100 0.045 0.000 1.402 213 R CB -0.537 29.845 30.300 0.137 0.000 1.375 213 R HN 0.271 nan 8.270 nan 0.000 0.786 214 F N -1.218 118.738 119.950 0.009 0.000 2.563 214 F HA 0.447 4.972 4.527 -0.002 0.000 0.316 214 F C 0.338 176.100 175.800 -0.062 0.000 1.076 214 F CA -0.650 57.354 58.000 0.007 0.000 0.921 214 F CB 2.336 41.373 39.000 0.061 0.000 1.209 214 F HN -0.030 nan 8.300 nan 0.000 0.462 215 S N 0.908 116.663 115.700 0.092 0.000 2.564 215 S HA 0.921 5.389 4.470 -0.004 0.000 0.274 215 S C -1.398 173.244 174.600 0.069 0.000 1.124 215 S CA -0.797 57.420 58.200 0.029 0.000 0.869 215 S CB 2.116 65.267 63.200 -0.082 0.000 1.105 215 S HN 0.816 nan 8.310 nan 0.000 0.472 216 A N 1.375 124.241 122.820 0.078 0.000 2.486 216 A HA 0.874 5.192 4.320 -0.004 0.000 0.300 216 A C -0.948 176.706 177.584 0.117 0.000 1.048 216 A CA -0.811 51.292 52.037 0.110 0.000 0.696 216 A CB 1.190 20.246 19.000 0.093 0.000 1.278 216 A HN 1.241 nan 8.150 nan 0.000 0.405 217 V N -1.459 118.554 119.914 0.164 0.000 2.962 217 V HA 0.988 5.106 4.120 -0.004 0.000 0.313 217 V C 0.011 176.274 176.094 0.281 0.000 1.099 217 V CA -0.502 61.921 62.300 0.204 0.000 0.971 217 V CB 1.347 33.289 31.823 0.199 0.000 1.028 217 V HN 1.995 nan 8.190 nan 0.000 0.430 218 A N 3.245 126.224 122.820 0.264 0.000 2.331 218 A HA 0.829 5.147 4.320 -0.004 0.000 0.320 218 A C -0.927 176.751 177.584 0.157 0.000 1.138 218 A CA -0.672 51.494 52.037 0.215 0.000 0.790 218 A CB 1.408 20.485 19.000 0.128 0.000 1.206 218 A HN 1.281 nan 8.150 nan 0.000 0.470 219 L N 3.804 125.041 121.223 0.023 0.000 2.278 219 L HA 0.585 4.923 4.340 -0.004 0.000 0.287 219 L C -0.149 176.785 176.870 0.107 0.000 1.072 219 L CA 0.119 54.809 54.840 -0.250 0.000 0.819 219 L CB -0.121 41.651 42.059 -0.478 0.000 1.176 219 L HN 0.879 nan 8.230 nan 0.000 0.435 220 C N 2.158 121.533 119.300 0.124 0.000 3.173 220 C HA 0.530 4.988 4.460 -0.004 0.000 0.310 220 C C -0.436 174.380 174.990 -0.289 0.000 1.306 220 C CA -1.544 57.528 59.018 0.089 0.000 1.426 220 C CB 1.417 29.162 27.740 0.007 0.000 1.800 220 C HN 0.859 nan 8.230 nan 0.000 0.470 221 K N 1.207 121.095 120.400 -0.852 0.000 2.263 221 K HA 0.546 4.864 4.320 -0.004 0.000 0.282 221 K C 0.972 177.263 176.600 -0.514 0.000 1.089 221 K CA 0.129 55.764 56.287 -1.086 0.000 0.907 221 K CB 1.085 32.561 32.500 -1.706 0.000 1.148 221 K HN 0.895 nan 8.250 nan 0.000 0.470 222 A N 4.358 126.969 122.820 -0.348 0.000 1.968 222 A HA 0.184 4.502 4.320 -0.004 0.000 0.217 222 A C 0.734 178.207 177.584 -0.184 0.000 1.169 222 A CA 1.190 53.105 52.037 -0.204 0.000 0.638 222 A CB -0.581 18.339 19.000 -0.133 0.000 0.812 222 A HN 1.120 nan 8.150 nan 0.000 0.446 223 A N 0.000 122.691 122.820 -0.215 0.000 2.254 223 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 223 A CA 0.000 51.940 52.037 -0.162 0.000 0.836 223 A CB 0.000 18.909 19.000 -0.153 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486