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_C DATA FIRST_RESID 24 DATA SEQUENCE QPPTLASLQR LLWVRQAATL NHIDEVWPSL FLGDAYAARD KSKLIQLGIT DATA SEQUENCE HVVNAAAGKF QVDTGAKFYR GMSLEYYGIE ADDNPFFDLS VYFLPVARYI DATA SEQUENCE RAALSVPQGR VLVHCAMGVS RSATLVLAFL MIYENMTLVE AIQTVQAHRN DATA SEQUENCE ICPNSGFLRQ LQVLDNRLG 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 24 Q HA 0.000 nan 4.340 nan 0.000 0.214 24 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 24 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 24 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 25 P HA 0.526 nan 4.420 nan 0.000 0.271 25 P C -2.212 175.084 177.300 -0.006 0.000 1.216 25 P CA -0.797 62.298 63.100 -0.009 0.000 0.771 25 P CB 0.680 32.374 31.700 -0.009 0.000 0.864 26 P HA 0.108 nan 4.420 nan 0.000 0.274 26 P C -0.435 176.864 177.300 -0.002 0.000 1.231 26 P CA -0.326 62.772 63.100 -0.004 0.000 0.790 26 P CB 0.531 32.229 31.700 -0.004 0.000 0.951 27 T N -0.612 113.942 114.554 -0.000 0.000 2.882 27 T HA 0.221 4.571 4.350 -0.000 0.000 0.287 27 T C 1.532 176.234 174.700 0.003 0.000 1.014 27 T CA -0.846 61.255 62.100 0.001 0.000 1.049 27 T CB 0.705 69.573 68.868 0.001 0.000 1.001 27 T HN 0.252 nan 8.240 nan 0.000 0.525 28 L N 1.219 122.445 121.223 0.004 0.000 1.990 28 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 28 L C 3.045 179.919 176.870 0.006 0.000 1.072 28 L CA 2.075 56.919 54.840 0.006 0.000 0.755 28 L CB -0.980 41.081 42.059 0.004 0.000 0.889 28 L HN 1.001 nan 8.230 nan 0.000 0.432 29 A N -0.351 122.472 122.820 0.004 0.000 1.917 29 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 29 A C 2.435 180.021 177.584 0.005 0.000 1.182 29 A CA 2.508 54.548 52.037 0.004 0.000 0.633 29 A CB -0.934 18.068 19.000 0.004 0.000 0.819 29 A HN 0.639 nan 8.150 nan 0.000 0.448 30 S N 0.082 115.785 115.700 0.004 0.000 2.382 30 S HA -0.087 4.382 4.470 -0.000 0.000 0.228 30 S C 1.860 176.462 174.600 0.004 0.000 1.027 30 S CA 1.396 59.597 58.200 0.003 0.000 0.991 30 S CB -0.802 62.399 63.200 0.001 0.000 0.823 30 S HN 0.467 nan 8.310 nan 0.000 0.469 31 L N 1.200 122.427 121.223 0.005 0.000 2.079 31 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 31 L C 3.068 179.944 176.870 0.010 0.000 1.081 31 L CA 1.616 56.461 54.840 0.008 0.000 0.752 31 L CB -0.723 41.343 42.059 0.011 0.000 0.896 31 L HN 0.469 nan 8.230 nan 0.000 0.433 32 Q N -0.680 119.126 119.800 0.010 0.000 2.049 32 Q HA -0.157 4.182 4.340 -0.000 0.000 0.198 32 Q C 2.359 178.365 176.000 0.009 0.000 0.971 32 Q CA 0.848 56.657 55.803 0.011 0.000 0.833 32 Q CB -0.156 28.587 28.738 0.009 0.000 0.896 32 Q HN 0.374 nan 8.270 nan 0.000 0.434 33 R N 0.762 121.266 120.500 0.006 0.000 2.096 33 R HA -0.199 4.141 4.340 -0.000 0.000 0.240 33 R C 2.447 178.750 176.300 0.005 0.000 1.139 33 R CA 1.544 57.647 56.100 0.005 0.000 0.952 33 R CB -0.606 29.696 30.300 0.004 0.000 0.854 33 R HN 0.248 nan 8.270 nan 0.000 0.436 34 L N 1.093 122.319 121.223 0.005 0.000 2.043 34 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 34 L C 1.948 178.822 176.870 0.007 0.000 1.075 34 L CA 1.762 56.605 54.840 0.004 0.000 0.752 34 L CB -0.606 41.455 42.059 0.003 0.000 0.891 34 L HN 0.156 nan 8.230 nan 0.000 0.432 35 L N -1.750 119.479 121.223 0.011 0.000 2.023 35 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 35 L C 2.998 179.876 176.870 0.013 0.000 1.073 35 L CA 2.047 56.895 54.840 0.015 0.000 0.745 35 L CB -1.209 40.862 42.059 0.020 0.000 0.900 35 L HN 0.584 nan 8.230 nan 0.000 0.435 36 W N -0.430 120.876 121.300 0.011 0.000 2.501 36 W HA -0.007 4.652 4.660 -0.000 0.000 0.309 36 W C 2.415 178.938 176.519 0.007 0.000 1.165 36 W CA 1.039 58.390 57.345 0.009 0.000 1.381 36 W CB -1.155 28.309 29.460 0.008 0.000 1.142 36 W HN -0.120 nan 8.180 nan 0.000 0.509 37 V N 1.654 121.571 119.914 0.005 0.000 2.317 37 V HA -0.053 4.067 4.120 -0.000 0.000 0.251 37 V C 1.872 177.968 176.094 0.003 0.000 1.065 37 V CA 2.650 64.952 62.300 0.004 0.000 1.049 37 V CB -1.725 30.099 31.823 0.003 0.000 0.651 37 V HN 0.718 nan 8.190 nan 0.000 0.450 38 R N 0.338 120.840 120.500 0.003 0.000 2.275 38 R HA 0.705 5.045 4.340 -0.000 0.000 0.326 38 R C -0.329 175.973 176.300 0.002 0.000 0.973 38 R CA -0.385 55.716 56.100 0.001 0.000 0.854 38 R CB 0.378 30.678 30.300 -0.001 0.000 1.156 38 R HN 0.609 nan 8.270 nan 0.000 0.487 39 Q N 0.771 120.572 119.800 0.002 0.000 2.416 39 Q HA 0.711 5.051 4.340 -0.000 0.000 0.281 39 Q C -0.675 175.326 176.000 0.002 0.000 1.067 39 Q CA -0.834 54.971 55.803 0.004 0.000 0.809 39 Q CB 2.533 31.275 28.738 0.007 0.000 1.418 39 Q HN 0.925 nan 8.270 nan 0.000 0.411 40 A N 0.692 123.514 122.820 0.003 0.000 2.366 40 A HA 0.489 4.808 4.320 -0.000 0.000 0.250 40 A C 0.776 178.361 177.584 0.002 0.000 1.099 40 A CA 0.783 52.821 52.037 0.002 0.000 0.794 40 A CB 0.139 19.142 19.000 0.005 0.000 1.056 40 A HN 0.906 nan 8.150 nan 0.000 0.499 41 A N -0.209 122.611 122.820 -0.001 0.000 1.898 41 A HA 0.323 4.643 4.320 -0.000 0.000 0.214 41 A C 1.409 178.989 177.584 -0.006 0.000 1.183 41 A CA 1.937 53.972 52.037 -0.003 0.000 0.622 41 A CB -0.728 18.269 19.000 -0.004 0.000 0.824 41 A HN 1.489 nan 8.150 nan 0.000 0.444 42 T N -3.825 110.724 114.554 -0.008 0.000 2.883 42 T HA 0.645 4.995 4.350 -0.000 0.000 0.284 42 T C -0.986 173.705 174.700 -0.015 0.000 1.041 42 T CA -0.731 61.358 62.100 -0.018 0.000 1.007 42 T CB 1.378 70.228 68.868 -0.030 0.000 1.220 42 T HN 0.494 nan 8.240 nan 0.000 0.552 43 L N 1.401 122.604 121.223 -0.033 0.000 2.436 43 L HA 0.582 4.922 4.340 -0.000 0.000 0.268 43 L C -0.978 175.841 176.870 -0.085 0.000 0.974 43 L CA -0.602 54.223 54.840 -0.026 0.000 0.826 43 L CB 2.046 44.104 42.059 -0.003 0.000 1.291 43 L HN 0.733 nan 8.230 nan 0.000 0.406 44 N N 1.984 120.651 118.700 -0.055 0.000 2.445 44 N HA 0.197 4.937 4.740 -0.000 0.000 0.264 44 N C 0.588 176.074 175.510 -0.040 0.000 1.227 44 N CA -0.413 52.577 53.050 -0.098 0.000 0.963 44 N CB 0.639 39.129 38.487 0.004 0.000 1.188 44 N HN 0.630 nan 8.380 nan 0.000 0.491 45 H N 0.178 119.284 119.070 0.060 0.000 2.462 45 H HA 0.240 4.796 4.556 -0.000 0.000 0.292 45 H C 0.368 175.772 175.328 0.125 0.000 1.049 45 H CA 0.666 56.770 56.048 0.094 0.000 1.334 45 H CB 0.700 30.551 29.762 0.149 0.000 1.404 45 H HN 0.416 nan 8.280 nan 0.000 0.544 46 I N 0.145 120.853 120.570 0.232 0.000 2.894 46 I HA 0.212 4.382 4.170 -0.000 0.000 0.302 46 I C -1.398 174.848 176.117 0.215 0.000 1.188 46 I CA -0.625 60.803 61.300 0.213 0.000 1.014 46 I CB 2.810 40.913 38.000 0.170 0.000 1.242 46 I HN -0.129 nan 8.210 nan 0.000 0.430 47 D N 5.089 125.653 120.400 0.274 0.000 2.977 47 D HA 0.136 4.776 4.640 -0.000 0.000 0.220 47 D C -1.377 175.063 176.300 0.233 0.000 1.267 47 D CA -0.405 53.745 54.000 0.250 0.000 0.884 47 D CB 2.508 43.416 40.800 0.180 0.000 1.667 47 D HN 0.485 nan 8.370 nan 0.000 0.536 48 E N 1.655 121.908 120.200 0.089 0.000 2.220 48 E HA 0.123 4.473 4.350 -0.000 0.000 0.272 48 E C 1.153 177.508 176.600 -0.408 0.000 1.099 48 E CA -0.019 56.100 56.400 -0.468 0.000 0.907 48 E CB 0.899 30.257 29.700 -0.569 0.000 1.022 48 E HN 0.300 nan 8.360 nan 0.000 0.428 49 V N 3.170 122.922 119.914 -0.270 0.000 3.621 49 V HA 0.326 4.446 4.120 -0.000 0.000 0.263 49 V C 0.290 176.419 176.094 0.059 0.000 1.272 49 V CA -0.450 61.804 62.300 -0.077 0.000 1.080 49 V CB 0.247 32.172 31.823 0.170 0.000 0.816 49 V HN 0.584 nan 8.190 nan 0.000 0.451 50 W N 1.096 122.253 121.300 -0.240 0.000 3.274 50 W HA 0.470 5.130 4.660 0.000 0.000 0.327 50 W C -3.241 173.136 176.519 -0.237 0.000 1.172 50 W CA -2.257 55.002 57.345 -0.142 0.000 1.217 50 W CB 2.159 31.622 29.460 0.005 0.000 1.376 50 W HN -0.053 nan 8.180 nan 0.000 0.507 51 P HA -0.110 nan 4.420 nan 0.000 0.252 51 P C 0.296 177.411 177.300 -0.309 0.000 1.147 51 P CA 2.042 64.831 63.100 -0.519 0.000 0.779 51 P CB 0.229 31.546 31.700 -0.639 0.000 0.733 52 S N -0.292 115.216 115.700 -0.320 0.000 3.382 52 S HA -0.208 4.262 4.470 -0.000 0.000 0.293 52 S C 0.054 174.557 174.600 -0.163 0.000 1.262 52 S CA 0.596 58.702 58.200 -0.156 0.000 0.969 52 S CB -1.443 61.739 63.200 -0.030 0.000 1.136 52 S HN 0.459 nan 8.310 nan 0.000 0.635 53 L N 1.468 122.478 121.223 -0.355 0.000 2.343 53 L HA 0.764 5.104 4.340 -0.000 0.000 0.278 53 L C -1.000 175.656 176.870 -0.357 0.000 0.996 53 L CA -0.362 54.356 54.840 -0.202 0.000 0.831 53 L CB 0.606 42.640 42.059 -0.042 0.000 1.232 53 L HN 0.087 nan 8.230 nan 0.000 0.413 54 F N 5.112 125.078 119.950 0.026 0.000 2.495 54 F HA 0.568 5.095 4.527 -0.000 0.000 0.327 54 F C -0.256 175.582 175.800 0.063 0.000 1.103 54 F CA -0.587 57.439 58.000 0.044 0.000 0.949 54 F CB 1.777 40.804 39.000 0.046 0.000 1.142 54 F HN 0.199 nan 8.300 nan 0.000 0.457 55 L N 2.564 123.937 121.223 0.250 0.000 2.307 55 L HA 0.851 5.191 4.340 -0.000 0.000 0.284 55 L C 0.170 177.172 176.870 0.221 0.000 1.023 55 L CA -0.240 54.718 54.840 0.196 0.000 0.810 55 L CB 1.528 43.676 42.059 0.148 0.000 1.231 55 L HN 0.843 nan 8.230 nan 0.000 0.423 56 G N 1.487 110.423 108.800 0.226 0.000 2.721 56 G HA2 0.512 4.472 3.960 -0.000 0.000 0.296 56 G HA3 0.512 4.472 3.960 -0.000 0.000 0.296 56 G C -1.944 173.087 174.900 0.218 0.000 1.383 56 G CA -0.497 44.732 45.100 0.215 0.000 0.788 56 G HN 0.529 nan 8.290 nan 0.000 0.500 57 D N -1.248 119.260 120.400 0.181 0.000 2.487 57 D HA 0.563 5.203 4.640 -0.000 0.000 0.262 57 D C 1.332 177.657 176.300 0.041 0.000 1.130 57 D CA 0.019 54.110 54.000 0.152 0.000 1.038 57 D CB 1.268 42.168 40.800 0.167 0.000 1.142 57 D HN 0.572 nan 8.370 nan 0.000 0.575 58 A N -0.774 122.071 122.820 0.041 0.000 2.070 58 A HA -0.146 4.173 4.320 -0.000 0.000 0.220 58 A C 1.850 179.358 177.584 -0.126 0.000 1.159 58 A CA 1.166 53.157 52.037 -0.077 0.000 0.656 58 A CB -1.275 17.727 19.000 0.003 0.000 0.800 58 A HN 0.641 nan 8.150 nan 0.000 0.453 59 Y N 0.579 120.764 120.300 -0.193 0.000 2.089 59 Y HA -0.098 4.451 4.550 -0.000 0.000 0.282 59 Y C 2.665 178.440 175.900 -0.208 0.000 1.139 59 Y CA 1.634 59.586 58.100 -0.247 0.000 1.123 59 Y CB -0.625 37.564 38.460 -0.451 0.000 0.980 59 Y HN 0.294 nan 8.280 nan 0.000 0.493 60 A N 0.884 123.714 122.820 0.017 0.000 1.917 60 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 60 A C 2.409 179.910 177.584 -0.138 0.000 1.182 60 A CA 2.310 54.341 52.037 -0.009 0.000 0.633 60 A CB -1.687 17.383 19.000 0.116 0.000 0.819 60 A HN 0.705 nan 8.150 nan 0.000 0.448 61 A N -0.461 122.196 122.820 -0.272 0.000 1.948 61 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 61 A C 2.206 179.734 177.584 -0.094 0.000 1.177 61 A CA 1.639 53.478 52.037 -0.329 0.000 0.636 61 A CB -0.417 18.011 19.000 -0.953 0.000 0.815 61 A HN 0.571 nan 8.150 nan 0.000 0.449 62 R N -0.764 119.593 120.500 -0.238 0.000 2.300 62 R HA 0.020 4.360 4.340 -0.000 0.000 0.199 62 R C -0.108 176.227 176.300 0.058 0.000 0.920 62 R CA 0.341 56.326 56.100 -0.193 0.000 1.046 62 R CB 0.014 30.107 30.300 -0.345 0.000 0.984 62 R HN 0.319 nan 8.270 nan 0.000 0.493 63 D N 2.027 122.353 120.400 -0.123 0.000 2.713 63 D HA 0.037 4.677 4.640 -0.000 0.000 0.229 63 D C 0.588 176.887 176.300 -0.002 0.000 1.136 63 D CA 0.091 54.001 54.000 -0.151 0.000 1.010 63 D CB 0.251 40.892 40.800 -0.264 0.000 1.084 63 D HN 0.043 nan 8.370 nan 0.000 0.495 64 K N -0.150 120.297 120.400 0.077 0.000 2.127 64 K HA -0.220 4.100 4.320 -0.000 0.000 0.212 64 K C 1.914 178.522 176.600 0.013 0.000 1.050 64 K CA 1.299 57.629 56.287 0.072 0.000 0.929 64 K CB -0.120 32.360 32.500 -0.033 0.000 0.715 64 K HN 0.103 nan 8.250 nan 0.000 0.457 65 S N 0.567 116.256 115.700 -0.019 0.000 2.356 65 S HA -0.120 4.349 4.470 -0.000 0.000 0.223 65 S C 1.914 176.501 174.600 -0.021 0.000 1.032 65 S CA 1.159 59.346 58.200 -0.022 0.000 1.005 65 S CB -0.028 63.158 63.200 -0.024 0.000 0.867 65 S HN 0.267 nan 8.310 nan 0.000 0.449 66 K N 0.741 121.126 120.400 -0.024 0.000 2.103 66 K HA 0.103 4.422 4.320 -0.000 0.000 0.204 66 K C 2.027 178.588 176.600 -0.066 0.000 1.052 66 K CA 0.519 56.785 56.287 -0.035 0.000 0.945 66 K CB -0.225 32.262 32.500 -0.020 0.000 0.722 66 K HN 0.264 nan 8.250 nan 0.000 0.443 67 L N 0.995 122.188 121.223 -0.050 0.000 2.010 67 L HA -0.314 4.026 4.340 -0.000 0.000 0.219 67 L C 2.979 179.814 176.870 -0.058 0.000 1.077 67 L CA 2.234 57.041 54.840 -0.054 0.000 0.773 67 L CB -1.227 40.850 42.059 0.029 0.000 0.892 67 L HN 0.277 nan 8.230 nan 0.000 0.436 68 I N -1.088 119.465 120.570 -0.030 0.000 2.202 68 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 68 I C 2.430 178.524 176.117 -0.039 0.000 1.091 68 I CA 1.916 63.200 61.300 -0.028 0.000 1.368 68 I CB -1.096 36.893 38.000 -0.018 0.000 1.058 68 I HN 0.318 nan 8.210 nan 0.000 0.410 69 Q N 0.354 120.129 119.800 -0.041 0.000 1.998 69 Q HA -0.220 4.120 4.340 -0.000 0.000 0.209 69 Q C 2.196 178.161 176.000 -0.057 0.000 1.002 69 Q CA 2.118 57.897 55.803 -0.040 0.000 0.858 69 Q CB -0.403 28.313 28.738 -0.036 0.000 0.932 69 Q HN 0.829 nan 8.270 nan 0.000 0.416 70 L N -0.652 120.505 121.223 -0.110 0.000 2.456 70 L HA 0.024 4.363 4.340 -0.000 0.000 0.224 70 L C 1.185 177.992 176.870 -0.106 0.000 1.148 70 L CA 0.570 55.308 54.840 -0.170 0.000 0.825 70 L CB -0.770 41.029 42.059 -0.433 0.000 0.937 70 L HN 0.555 nan 8.230 nan 0.000 0.450 71 G N 1.036 109.794 108.800 -0.070 0.000 2.198 71 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 71 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 71 G C 0.201 175.089 174.900 -0.021 0.000 1.042 71 G CA -0.354 44.729 45.100 -0.028 0.000 0.791 71 G HN 0.179 nan 8.290 nan 0.000 0.502 72 I N 1.267 121.797 120.570 -0.066 0.000 2.648 72 I HA 0.184 4.353 4.170 -0.000 0.000 0.284 72 I C 1.726 177.822 176.117 -0.035 0.000 1.153 72 I CA 1.282 62.558 61.300 -0.040 0.000 1.426 72 I CB 0.616 38.563 38.000 -0.089 0.000 1.381 72 I HN 0.325 nan 8.210 nan 0.000 0.571 73 T N 1.812 116.358 114.554 -0.013 0.000 2.971 73 T HA 0.204 4.553 4.350 -0.000 0.000 0.252 73 T C 0.358 174.844 174.700 -0.357 0.000 1.022 73 T CA 0.076 62.096 62.100 -0.134 0.000 0.980 73 T CB 0.077 68.903 68.868 -0.069 0.000 1.044 73 T HN 0.602 nan 8.240 nan 0.000 0.501 74 H N -0.356 118.718 119.070 0.008 0.000 2.771 74 H HA 0.729 5.284 4.556 -0.000 0.000 0.361 74 H C -1.597 173.760 175.328 0.049 0.000 1.108 74 H CA -0.647 55.429 56.048 0.047 0.000 1.201 74 H CB 2.411 32.194 29.762 0.036 0.000 1.681 74 H HN 0.003 nan 8.280 nan 0.000 0.534 75 V N 4.018 124.031 119.914 0.166 0.000 2.483 75 V HA 0.279 4.399 4.120 -0.000 0.000 0.297 75 V C -0.834 175.280 176.094 0.034 0.000 1.027 75 V CA -0.717 61.629 62.300 0.076 0.000 0.855 75 V CB 1.932 33.696 31.823 -0.099 0.000 0.995 75 V HN 0.541 nan 8.190 nan 0.000 0.424 76 V N 4.791 124.708 119.914 0.005 0.000 2.311 76 V HA 0.363 4.483 4.120 -0.000 0.000 0.275 76 V C 0.157 176.011 176.094 -0.400 0.000 1.022 76 V CA -0.733 61.440 62.300 -0.212 0.000 0.830 76 V CB 1.331 33.070 31.823 -0.141 0.000 1.012 76 V HN 0.836 nan 8.190 nan 0.000 0.452 77 N N 4.157 122.554 118.700 -0.505 0.000 2.439 77 N HA 0.331 5.071 4.740 -0.000 0.000 0.243 77 N C 0.769 175.968 175.510 -0.517 0.000 1.088 77 N CA 0.100 52.780 53.050 -0.617 0.000 0.940 77 N CB 1.698 40.123 38.487 -0.103 0.000 1.180 77 N HN 0.703 nan 8.380 nan 0.000 0.505 78 A N 2.914 125.419 122.820 -0.525 0.000 2.238 78 A HA 0.286 4.606 4.320 -0.000 0.000 0.208 78 A C 1.253 178.677 177.584 -0.266 0.000 1.177 78 A CA 0.596 52.410 52.037 -0.372 0.000 0.804 78 A CB -0.051 18.781 19.000 -0.279 0.000 0.823 78 A HN 0.642 nan 8.150 nan 0.000 0.482 79 A N -0.404 122.285 122.820 -0.217 0.000 2.610 79 A HA 0.695 5.015 4.320 -0.000 0.000 0.286 79 A C 0.944 178.492 177.584 -0.061 0.000 1.306 79 A CA 0.376 52.354 52.037 -0.099 0.000 0.942 79 A CB -0.796 18.204 19.000 -0.000 0.000 1.112 79 A HN 0.708 nan 8.150 nan 0.000 0.527 80 A N -0.342 122.422 122.820 -0.094 0.000 2.296 80 A HA 0.706 5.026 4.320 -0.000 0.000 0.264 80 A C 0.815 178.385 177.584 -0.024 0.000 1.097 80 A CA 0.311 52.335 52.037 -0.023 0.000 0.811 80 A CB -0.004 18.989 19.000 -0.010 0.000 1.072 80 A HN 2.093 nan 8.150 nan 0.000 0.495 81 G N -0.440 108.360 108.800 0.001 0.000 2.764 81 G HA2 0.047 4.007 3.960 -0.000 0.000 0.678 81 G HA3 0.047 4.007 3.960 -0.000 0.000 0.678 81 G C 0.173 175.044 174.900 -0.047 0.000 1.341 81 G CA 0.253 45.352 45.100 -0.002 0.000 0.836 81 G HN 1.037 nan 8.290 nan 0.000 0.632 82 K N 0.588 120.904 120.400 -0.141 0.000 2.089 82 K HA -0.058 4.262 4.320 -0.000 0.000 0.210 82 K C 1.538 177.880 176.600 -0.430 0.000 1.048 82 K CA 2.405 58.465 56.287 -0.379 0.000 0.926 82 K CB -0.215 31.879 32.500 -0.677 0.000 0.714 82 K HN 0.469 nan 8.250 nan 0.000 0.448 83 F N 0.402 120.350 119.950 -0.003 0.000 2.660 83 F HA 0.176 4.703 4.527 -0.000 0.000 0.302 83 F C 1.495 177.288 175.800 -0.012 0.000 1.103 83 F CA -0.450 57.545 58.000 -0.007 0.000 1.340 83 F CB 0.466 39.463 39.000 -0.006 0.000 1.048 83 F HN 0.093 nan 8.300 nan 0.000 0.551 84 Q N -0.544 119.308 119.800 0.086 0.000 3.079 84 Q HA 0.327 4.667 4.340 -0.000 0.000 0.210 84 Q C -0.097 175.915 176.000 0.021 0.000 1.169 84 Q CA -0.411 55.423 55.803 0.051 0.000 0.315 84 Q CB 0.359 29.112 28.738 0.026 0.000 5.815 84 Q HN -0.145 nan 8.270 nan 0.000 0.311 85 V N 2.754 122.679 119.914 0.020 0.000 2.267 85 V HA 0.066 4.185 4.120 -0.000 0.000 0.254 85 V C -0.756 175.337 176.094 -0.001 0.000 1.144 85 V CA -0.021 62.288 62.300 0.015 0.000 0.992 85 V CB 0.198 32.076 31.823 0.092 0.000 1.199 85 V HN 0.421 nan 8.190 nan 0.000 0.493 86 D N 3.242 123.610 120.400 -0.054 0.000 2.713 86 D HA 0.084 4.723 4.640 -0.000 0.000 0.229 86 D C 1.561 177.787 176.300 -0.124 0.000 1.136 86 D CA 0.342 54.297 54.000 -0.075 0.000 1.010 86 D CB 0.644 41.377 40.800 -0.113 0.000 1.084 86 D HN 0.641 nan 8.370 nan 0.000 0.495 87 T N -1.337 113.139 114.554 -0.130 0.000 2.814 87 T HA 0.290 4.640 4.350 -0.000 0.000 0.254 87 T C 1.357 175.910 174.700 -0.245 0.000 1.037 87 T CA 0.309 62.227 62.100 -0.302 0.000 1.143 87 T CB -0.656 68.016 68.868 -0.326 0.000 0.866 87 T HN 0.424 nan 8.240 nan 0.000 0.431 88 G N 0.952 109.578 108.800 -0.290 0.000 2.894 88 G HA2 0.081 4.040 3.960 -0.000 0.000 0.247 88 G HA3 0.081 4.040 3.960 -0.000 0.000 0.247 88 G C 0.892 175.277 174.900 -0.858 0.000 1.442 88 G CA -0.081 44.667 45.100 -0.585 0.000 0.897 88 G HN 1.085 nan 8.290 nan 0.000 0.550 89 A N -0.086 122.331 122.820 -0.671 0.000 2.015 89 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 89 A C 2.441 179.964 177.584 -0.101 0.000 1.163 89 A CA 2.249 54.132 52.037 -0.257 0.000 0.646 89 A CB -0.408 18.569 19.000 -0.038 0.000 0.806 89 A HN 0.931 nan 8.150 nan 0.000 0.448 90 K N -0.472 119.848 120.400 -0.132 0.000 2.077 90 K HA -0.242 4.078 4.320 -0.000 0.000 0.213 90 K C 1.681 178.204 176.600 -0.129 0.000 1.051 90 K CA 1.796 58.023 56.287 -0.100 0.000 0.929 90 K CB -1.112 31.336 32.500 -0.086 0.000 0.715 90 K HN 0.510 nan 8.250 nan 0.000 0.451 91 F N 0.719 120.435 119.950 -0.390 0.000 2.293 91 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 91 F C 1.492 176.922 175.800 -0.617 0.000 1.086 91 F CA 1.093 58.749 58.000 -0.572 0.000 1.375 91 F CB 0.040 38.538 39.000 -0.836 0.000 1.045 91 F HN -0.016 nan 8.300 nan 0.000 0.516 92 Y N -0.433 119.893 120.300 0.043 0.000 2.458 92 Y HA 0.322 4.872 4.550 -0.000 0.000 0.256 92 Y C 1.505 177.382 175.900 -0.037 0.000 1.159 92 Y CA -0.147 57.963 58.100 0.016 0.000 1.261 92 Y CB -0.826 37.690 38.460 0.092 0.000 1.119 92 Y HN -0.192 nan 8.280 nan 0.000 0.524 93 R N 1.321 121.830 120.500 0.015 0.000 2.619 93 R HA 0.313 4.653 4.340 -0.000 0.000 0.268 93 R C 1.519 177.804 176.300 -0.026 0.000 0.990 93 R CA 0.741 56.835 56.100 -0.009 0.000 1.092 93 R CB -1.352 28.919 30.300 -0.048 0.000 0.935 93 R HN 0.846 nan 8.270 nan 0.000 0.415 94 G N 0.747 109.540 108.800 -0.012 0.000 2.550 94 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.233 94 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.233 94 G C 0.680 175.577 174.900 -0.005 0.000 1.170 94 G CA 0.596 45.684 45.100 -0.019 0.000 0.693 94 G HN 0.922 nan 8.290 nan 0.000 0.512 95 M N 1.679 121.287 119.600 0.013 0.000 2.248 95 M HA 0.413 4.893 4.480 -0.000 0.000 0.345 95 M C 0.391 176.707 176.300 0.028 0.000 1.243 95 M CA 0.442 55.762 55.300 0.033 0.000 1.090 95 M CB 0.995 33.653 32.600 0.097 0.000 1.683 95 M HN 0.083 nan 8.290 nan 0.000 0.450 96 S N 4.883 120.584 115.700 0.002 0.000 2.955 96 S HA 0.536 5.006 4.470 -0.000 0.000 0.294 96 S C -0.783 173.786 174.600 -0.052 0.000 1.198 96 S CA -0.716 57.473 58.200 -0.019 0.000 1.008 96 S CB -0.717 62.470 63.200 -0.022 0.000 1.279 96 S HN 0.480 nan 8.310 nan 0.000 0.508 97 L N 0.357 121.545 121.223 -0.059 0.000 2.672 97 L HA 0.690 5.030 4.340 -0.000 0.000 0.256 97 L C -1.063 175.750 176.870 -0.095 0.000 0.946 97 L CA -0.756 54.001 54.840 -0.140 0.000 0.889 97 L CB 1.203 43.181 42.059 -0.134 0.000 1.441 97 L HN 0.024 nan 8.230 nan 0.000 0.418 98 E N 1.193 121.277 120.200 -0.194 0.000 2.248 98 E HA 0.382 4.732 4.350 -0.000 0.000 0.272 98 E C -1.710 175.019 176.600 0.215 0.000 1.008 98 E CA -0.416 56.008 56.400 0.040 0.000 0.856 98 E CB 2.409 32.168 29.700 0.098 0.000 1.120 98 E HN 0.702 nan 8.360 nan 0.000 0.397 99 Y N 1.722 122.121 120.300 0.165 0.000 2.393 99 Y HA 0.373 4.923 4.550 -0.000 0.000 0.341 99 Y C -1.679 174.359 175.900 0.230 0.000 0.988 99 Y CA -1.040 57.167 58.100 0.180 0.000 1.078 99 Y CB 1.180 39.755 38.460 0.192 0.000 1.203 99 Y HN 0.417 nan 8.280 nan 0.000 0.453 100 Y N 4.634 124.464 120.300 -0.783 0.000 2.332 100 Y HA 0.645 5.195 4.550 -0.001 0.000 0.325 100 Y C -0.850 174.500 175.900 -0.918 0.000 1.054 100 Y CA -1.649 55.995 58.100 -0.761 0.000 1.119 100 Y CB 1.598 39.531 38.460 -0.878 0.000 1.168 100 Y HN 0.804 nan 8.280 nan 0.000 0.439 101 G N 5.900 114.324 108.800 -0.626 0.000 2.470 101 G HA2 0.619 4.579 3.960 -0.000 0.000 0.320 101 G HA3 0.619 4.579 3.960 -0.000 0.000 0.320 101 G C -1.598 173.081 174.900 -0.369 0.000 1.245 101 G CA -0.688 44.123 45.100 -0.482 0.000 0.935 101 G HN 0.505 nan 8.290 nan 0.000 0.476 102 I N 1.356 121.659 120.570 -0.444 0.000 2.354 102 I HA 0.188 4.358 4.170 -0.000 0.000 0.286 102 I C 0.400 176.330 176.117 -0.311 0.000 1.007 102 I CA -0.342 60.685 61.300 -0.456 0.000 1.167 102 I CB 1.957 39.523 38.000 -0.724 0.000 1.320 102 I HN 0.491 nan 8.210 nan 0.000 0.458 103 E N 6.307 126.408 120.200 -0.166 0.000 2.053 103 E HA 0.267 4.617 4.350 -0.000 0.000 0.297 103 E C -0.097 176.409 176.600 -0.157 0.000 1.173 103 E CA -0.279 56.061 56.400 -0.099 0.000 1.219 103 E CB 0.179 29.886 29.700 0.010 0.000 1.103 103 E HN 0.621 nan 8.360 nan 0.000 0.476 104 A N 2.733 125.363 122.820 -0.315 0.000 2.317 104 A HA 0.347 4.667 4.320 -0.000 0.000 0.327 104 A C -0.595 176.606 177.584 -0.639 0.000 1.178 104 A CA -0.936 50.735 52.037 -0.609 0.000 0.817 104 A CB 0.920 19.690 19.000 -0.382 0.000 1.189 104 A HN 0.197 nan 8.150 nan 0.000 0.489 105 D N 1.328 121.065 120.400 -1.105 0.000 2.192 105 D HA 0.299 4.938 4.640 -0.000 0.000 0.246 105 D C -1.010 175.077 176.300 -0.354 0.000 1.042 105 D CA -0.136 53.530 54.000 -0.556 0.000 0.847 105 D CB 1.810 42.378 40.800 -0.388 0.000 1.186 105 D HN 0.512 nan 8.370 nan 0.000 0.461 106 D N 1.318 121.625 120.400 -0.154 0.000 2.688 106 D HA 0.003 4.643 4.640 -0.000 0.000 0.228 106 D C -0.610 175.557 176.300 -0.222 0.000 1.116 106 D CA -0.150 53.755 54.000 -0.157 0.000 1.023 106 D CB -0.309 40.426 40.800 -0.109 0.000 1.100 106 D HN 0.125 nan 8.370 nan 0.000 0.487 107 N N 1.621 120.240 118.700 -0.136 0.000 2.362 107 N HA 0.246 4.986 4.740 -0.000 0.000 0.298 107 N C -2.129 173.345 175.510 -0.059 0.000 1.048 107 N CA -2.023 51.007 53.050 -0.033 0.000 0.858 107 N CB 2.304 40.867 38.487 0.127 0.000 1.218 107 N HN -0.053 nan 8.380 nan 0.000 0.488 108 P HA 0.044 nan 4.420 nan 0.000 0.228 108 P C 0.286 177.474 177.300 -0.186 0.000 1.151 108 P CA 1.008 64.014 63.100 -0.157 0.000 0.770 108 P CB -0.012 31.598 31.700 -0.151 0.000 0.786 109 F N -2.743 117.259 119.950 0.086 0.000 2.664 109 F HA 0.251 4.778 4.527 -0.001 0.000 0.303 109 F C 0.842 176.746 175.800 0.173 0.000 1.092 109 F CA -0.554 57.509 58.000 0.106 0.000 1.305 109 F CB -0.193 38.848 39.000 0.070 0.000 1.054 109 F HN -0.193 nan 8.300 nan 0.000 0.565 110 F N 1.339 121.434 119.950 0.242 0.000 2.427 110 F HA 0.240 4.767 4.527 -0.000 0.000 0.352 110 F C 0.376 176.336 175.800 0.266 0.000 1.100 110 F CA -1.010 57.145 58.000 0.257 0.000 1.191 110 F CB 0.422 39.590 39.000 0.281 0.000 1.128 110 F HN -0.209 nan 8.300 nan 0.000 0.533 111 D N 6.066 126.054 120.400 -0.685 0.000 2.470 111 D HA 0.062 4.701 4.640 -0.000 0.000 0.226 111 D C 0.776 176.606 176.300 -0.783 0.000 1.196 111 D CA 0.088 53.735 54.000 -0.588 0.000 0.979 111 D CB 0.377 40.915 40.800 -0.437 0.000 1.059 111 D HN 0.618 nan 8.370 nan 0.000 0.515 112 L N 3.127 124.088 121.223 -0.436 0.000 2.240 112 L HA -0.047 4.292 4.340 -0.000 0.000 0.211 112 L C 2.170 178.757 176.870 -0.473 0.000 1.106 112 L CA 1.376 56.103 54.840 -0.188 0.000 0.793 112 L CB -0.715 41.094 42.059 -0.415 0.000 0.927 112 L HN 0.450 nan 8.230 nan 0.000 0.446 113 S N -1.565 113.496 115.700 -1.066 0.000 2.440 113 S HA -0.206 4.264 4.470 -0.000 0.000 0.240 113 S C 2.046 176.128 174.600 -0.864 0.000 1.014 113 S CA 1.348 58.447 58.200 -1.836 0.000 0.980 113 S CB -1.401 61.130 63.200 -1.115 0.000 0.775 113 S HN 0.351 nan 8.310 nan 0.000 0.499 114 V N 0.109 119.673 119.914 -0.583 0.000 2.759 114 V HA -0.040 4.080 4.120 -0.000 0.000 0.256 114 V C 1.525 177.324 176.094 -0.491 0.000 1.080 114 V CA 1.366 63.352 62.300 -0.523 0.000 1.101 114 V CB -0.794 30.651 31.823 -0.630 0.000 0.698 114 V HN 0.696 nan 8.190 nan 0.000 0.477 115 Y N -2.114 118.095 120.300 -0.152 0.000 2.497 115 Y HA 0.190 4.740 4.550 -0.000 0.000 0.265 115 Y C 2.070 178.072 175.900 0.169 0.000 1.111 115 Y CA 0.332 58.438 58.100 0.009 0.000 1.288 115 Y CB -0.246 38.206 38.460 -0.014 0.000 1.082 115 Y HN 0.214 nan 8.280 nan 0.000 0.536 116 F N -0.075 119.929 119.950 0.090 0.000 2.087 116 F HA -0.296 4.230 4.527 -0.000 0.000 0.299 116 F C 2.126 177.985 175.800 0.099 0.000 1.100 116 F CA 1.285 59.322 58.000 0.061 0.000 1.226 116 F CB -1.037 37.961 39.000 -0.003 0.000 0.983 116 F HN 0.162 nan 8.300 nan 0.000 0.479 117 L N -0.124 121.264 121.223 0.275 0.000 2.200 117 L HA 0.142 4.482 4.340 -0.000 0.000 0.200 117 L C -0.859 176.165 176.870 0.256 0.000 1.072 117 L CA 1.063 56.037 54.840 0.223 0.000 0.787 117 L CB -1.866 40.266 42.059 0.123 0.000 0.957 117 L HN -0.187 nan 8.230 nan 0.000 0.459 118 P HA -0.175 nan 4.420 nan 0.000 0.217 118 P C 1.880 179.399 177.300 0.365 0.000 1.148 118 P CA 1.571 64.814 63.100 0.239 0.000 0.834 118 P CB 0.012 31.831 31.700 0.199 0.000 0.783 119 V N -0.925 119.221 119.914 0.386 0.000 2.725 119 V HA -0.036 4.084 4.120 -0.000 0.000 0.247 119 V C 2.367 178.702 176.094 0.402 0.000 1.058 119 V CA 1.615 64.174 62.300 0.431 0.000 1.080 119 V CB -1.392 30.574 31.823 0.238 0.000 0.713 119 V HN 0.071 nan 8.190 nan 0.000 0.465 120 A N 0.258 123.316 122.820 0.397 0.000 1.877 120 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 120 A C 2.319 180.182 177.584 0.465 0.000 1.186 120 A CA 1.806 54.155 52.037 0.521 0.000 0.620 120 A CB -0.479 18.848 19.000 0.545 0.000 0.822 120 A HN 0.451 nan 8.150 nan 0.000 0.443 121 R N -1.987 118.774 120.500 0.435 0.000 2.112 121 R HA -0.230 4.109 4.340 -0.000 0.000 0.242 121 R C 2.127 178.472 176.300 0.074 0.000 1.137 121 R CA 2.187 58.416 56.100 0.216 0.000 0.944 121 R CB -0.686 29.753 30.300 0.230 0.000 0.857 121 R HN 0.704 nan 8.270 nan 0.000 0.435 122 Y N 1.055 121.379 120.300 0.040 0.000 2.081 122 Y HA -0.284 4.266 4.550 -0.000 0.000 0.280 122 Y C 2.068 177.905 175.900 -0.105 0.000 1.163 122 Y CA 2.028 60.103 58.100 -0.041 0.000 1.135 122 Y CB -0.187 38.299 38.460 0.043 0.000 0.970 122 Y HN 0.011 nan 8.280 nan 0.000 0.498 123 I N -0.057 120.533 120.570 0.032 0.000 2.264 123 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 123 I C 2.699 178.663 176.117 -0.257 0.000 1.111 123 I CA 1.499 62.678 61.300 -0.201 0.000 1.382 123 I CB -0.492 37.301 38.000 -0.345 0.000 1.060 123 I HN 0.215 nan 8.210 nan 0.000 0.418 124 R N 1.107 121.535 120.500 -0.121 0.000 2.115 124 R HA -0.126 4.213 4.340 -0.000 0.000 0.230 124 R C 2.318 178.494 176.300 -0.207 0.000 1.111 124 R CA 1.406 57.426 56.100 -0.134 0.000 0.976 124 R CB -0.110 29.906 30.300 -0.472 0.000 0.870 124 R HN 0.372 nan 8.270 nan 0.000 0.445 125 A N 0.525 123.180 122.820 -0.276 0.000 1.897 125 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 125 A C 2.281 179.653 177.584 -0.353 0.000 1.181 125 A CA 1.392 53.263 52.037 -0.278 0.000 0.620 125 A CB -0.519 18.309 19.000 -0.286 0.000 0.821 125 A HN 0.454 nan 8.150 nan 0.000 0.443 126 A N -0.252 122.211 122.820 -0.595 0.000 1.873 126 A HA -0.000 4.319 4.320 -0.000 0.000 0.215 126 A C 2.133 179.523 177.584 -0.324 0.000 1.186 126 A CA 1.424 52.992 52.037 -0.780 0.000 0.616 126 A CB -0.641 17.501 19.000 -1.430 0.000 0.823 126 A HN 0.437 nan 8.150 nan 0.000 0.442 127 L N 0.267 121.343 121.223 -0.245 0.000 2.201 127 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 127 L C 2.887 179.726 176.870 -0.051 0.000 1.105 127 L CA 1.378 56.162 54.840 -0.093 0.000 0.775 127 L CB -0.225 41.810 42.059 -0.040 0.000 0.913 127 L HN 0.605 nan 8.230 nan 0.000 0.440 128 S N -0.874 114.778 115.700 -0.081 0.000 2.453 128 S HA -0.026 4.443 4.470 -0.000 0.000 0.231 128 S C 0.980 175.556 174.600 -0.039 0.000 1.005 128 S CA -0.162 58.008 58.200 -0.050 0.000 0.949 128 S CB -0.229 62.933 63.200 -0.064 0.000 0.774 128 S HN 0.050 nan 8.310 nan 0.000 0.510 129 V N 4.449 124.332 119.914 -0.051 0.000 2.694 129 V HA 0.079 4.198 4.120 -0.000 0.000 0.306 129 V C -0.749 175.350 176.094 0.008 0.000 1.054 129 V CA -0.950 61.345 62.300 -0.008 0.000 1.161 129 V CB 0.788 32.632 31.823 0.035 0.000 0.916 129 V HN 0.394 nan 8.190 nan 0.000 0.490 130 P HA -0.186 nan 4.420 nan 0.000 0.212 130 P C 1.209 178.520 177.300 0.018 0.000 1.178 130 P CA 2.229 65.335 63.100 0.011 0.000 0.915 130 P CB 0.165 31.870 31.700 0.009 0.000 0.788 131 Q N 0.345 120.161 119.800 0.026 0.000 2.444 131 Q HA 0.246 4.586 4.340 -0.000 0.000 0.206 131 Q C 1.429 177.462 176.000 0.055 0.000 0.948 131 Q CA 0.565 56.387 55.803 0.032 0.000 0.946 131 Q CB -1.513 27.239 28.738 0.023 0.000 1.027 131 Q HN 0.387 nan 8.270 nan 0.000 0.513 132 G N 0.647 109.488 108.800 0.069 0.000 2.118 132 G HA2 0.382 4.341 3.960 -0.000 0.000 0.268 132 G HA3 0.382 4.341 3.960 -0.000 0.000 0.268 132 G C 0.161 175.126 174.900 0.109 0.000 1.006 132 G CA 0.430 45.597 45.100 0.112 0.000 1.066 132 G HN 0.994 nan 8.290 nan 0.000 0.388 133 R N 2.487 123.079 120.500 0.153 0.000 2.337 133 R HA 0.645 4.984 4.340 -0.000 0.000 0.319 133 R C -0.702 175.735 176.300 0.228 0.000 0.954 133 R CA -0.614 55.609 56.100 0.205 0.000 0.840 133 R CB 1.265 31.686 30.300 0.201 0.000 1.164 133 R HN 0.657 nan 8.270 nan 0.000 0.472 134 V N 3.104 123.160 119.914 0.237 0.000 2.483 134 V HA 0.616 4.736 4.120 -0.000 0.000 0.295 134 V C -0.470 175.786 176.094 0.270 0.000 1.035 134 V CA -0.972 61.449 62.300 0.202 0.000 0.896 134 V CB 1.543 33.401 31.823 0.058 0.000 0.986 134 V HN 0.788 nan 8.190 nan 0.000 0.447 135 L N 6.346 127.696 121.223 0.212 0.000 2.313 135 L HA 0.757 5.097 4.340 -0.000 0.000 0.283 135 L C -0.658 176.314 176.870 0.170 0.000 1.013 135 L CA 0.001 54.973 54.840 0.220 0.000 0.816 135 L CB 1.836 43.992 42.059 0.162 0.000 1.236 135 L HN 0.433 nan 8.230 nan 0.000 0.419 136 V N 5.290 125.294 119.914 0.150 0.000 2.448 136 V HA 0.627 4.747 4.120 -0.000 0.000 0.295 136 V C -0.760 175.403 176.094 0.116 0.000 1.025 136 V CA -0.452 61.884 62.300 0.060 0.000 0.859 136 V CB 1.232 33.059 31.823 0.007 0.000 0.988 136 V HN 1.051 nan 8.190 nan 0.000 0.431 137 H N 2.292 121.377 119.070 0.025 0.000 3.008 137 H HA 0.871 5.427 4.556 -0.000 0.000 0.354 137 H C -0.171 175.165 175.328 0.015 0.000 1.252 137 H CA -0.301 55.771 56.048 0.041 0.000 1.117 137 H CB 1.518 31.314 29.762 0.057 0.000 1.857 137 H HN 0.741 nan 8.280 nan 0.000 0.547 138 C N -0.303 119.095 119.300 0.162 0.000 4.334 138 C HA 0.925 5.384 4.460 -0.000 0.000 0.217 138 C C 2.011 177.128 174.990 0.213 0.000 3.698 138 C CA 0.256 59.331 59.018 0.095 0.000 1.802 138 C CB 0.756 28.516 27.740 0.034 0.000 4.505 138 C HN 0.989 nan 8.230 nan 0.000 0.490 139 A N -0.503 122.388 122.820 0.118 0.000 1.935 139 A HA 0.258 4.578 4.320 -0.000 0.000 0.214 139 A C 1.860 179.508 177.584 0.107 0.000 1.178 139 A CA 1.561 53.660 52.037 0.104 0.000 0.640 139 A CB -0.375 18.662 19.000 0.061 0.000 0.825 139 A HN 0.695 nan 8.150 nan 0.000 0.447 140 M N -1.975 117.687 119.600 0.104 0.000 2.292 140 M HA 0.233 4.712 4.480 -0.000 0.000 0.286 140 M C 1.226 177.599 176.300 0.121 0.000 1.002 140 M CA 0.517 55.880 55.300 0.105 0.000 1.029 140 M CB -0.055 32.590 32.600 0.076 0.000 1.537 140 M HN 0.766 nan 8.290 nan 0.000 0.543 141 G N 1.409 110.288 108.800 0.131 0.000 2.176 141 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.252 141 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.252 141 G C 0.532 175.502 174.900 0.116 0.000 1.024 141 G CA 0.658 45.840 45.100 0.138 0.000 0.755 141 G HN 0.686 nan 8.290 nan 0.000 0.507 142 V N -4.581 115.395 119.914 0.104 0.000 3.382 142 V HA 0.681 4.801 4.120 -0.000 0.000 0.296 142 V C 1.150 177.307 176.094 0.105 0.000 1.529 142 V CA 1.562 63.919 62.300 0.095 0.000 1.048 142 V CB 0.451 32.320 31.823 0.076 0.000 0.878 142 V HN 0.747 nan 8.190 nan 0.000 0.442 143 S N 0.380 116.157 115.700 0.129 0.000 3.414 143 S HA 0.258 4.727 4.470 -0.000 0.000 0.193 143 S C 1.863 176.647 174.600 0.308 0.000 0.825 143 S CA 0.626 58.943 58.200 0.194 0.000 0.837 143 S CB 0.292 63.572 63.200 0.133 0.000 0.940 143 S HN 0.379 nan 8.310 nan 0.000 0.639 144 R N 1.069 121.764 120.500 0.326 0.000 2.096 144 R HA -0.086 4.254 4.340 -0.000 0.000 0.240 144 R C 2.556 178.915 176.300 0.099 0.000 1.139 144 R CA 2.167 58.451 56.100 0.307 0.000 0.952 144 R CB -0.364 30.049 30.300 0.190 0.000 0.854 144 R HN 0.640 nan 8.270 nan 0.000 0.436 145 S N -0.365 115.379 115.700 0.073 0.000 2.406 145 S HA 0.058 4.527 4.470 -0.000 0.000 0.224 145 S C 2.148 176.774 174.600 0.043 0.000 1.030 145 S CA 0.532 58.747 58.200 0.024 0.000 0.958 145 S CB 0.018 63.235 63.200 0.029 0.000 0.811 145 S HN 0.355 nan 8.310 nan 0.000 0.489 146 A N 2.281 125.146 122.820 0.076 0.000 1.865 146 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 146 A C 2.417 180.023 177.584 0.036 0.000 1.191 146 A CA 2.270 54.348 52.037 0.069 0.000 0.623 146 A CB -1.895 17.159 19.000 0.089 0.000 0.826 146 A HN 0.514 nan 8.150 nan 0.000 0.444 147 T N 0.573 115.158 114.554 0.052 0.000 2.649 147 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 147 T C 1.750 176.375 174.700 -0.124 0.000 1.036 147 T CA 1.759 63.848 62.100 -0.017 0.000 1.157 147 T CB -0.481 68.397 68.868 0.017 0.000 0.861 147 T HN 0.366 nan 8.240 nan 0.000 0.445 148 L N 0.202 121.404 121.223 -0.036 0.000 2.201 148 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 148 L C 2.520 179.399 176.870 0.014 0.000 1.105 148 L CA 0.723 55.563 54.840 0.000 0.000 0.775 148 L CB -0.318 41.755 42.059 0.023 0.000 0.913 148 L HN 0.179 nan 8.230 nan 0.000 0.440 149 V N -0.335 119.587 119.914 0.013 0.000 2.426 149 V HA -0.161 3.959 4.120 -0.000 0.000 0.242 149 V C 2.270 178.401 176.094 0.062 0.000 1.036 149 V CA 0.883 63.218 62.300 0.057 0.000 1.044 149 V CB 0.098 31.943 31.823 0.037 0.000 0.688 149 V HN 0.270 nan 8.190 nan 0.000 0.462 150 L N 0.375 121.584 121.223 -0.024 0.000 1.990 150 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 150 L C 2.805 179.581 176.870 -0.157 0.000 1.072 150 L CA 1.954 56.743 54.840 -0.085 0.000 0.755 150 L CB -1.095 40.908 42.059 -0.093 0.000 0.889 150 L HN 0.379 nan 8.230 nan 0.000 0.432 151 A N 0.181 122.847 122.820 -0.257 0.000 1.927 151 A HA -0.314 4.006 4.320 -0.000 0.000 0.220 151 A C 2.202 179.696 177.584 -0.149 0.000 1.185 151 A CA 2.146 53.964 52.037 -0.366 0.000 0.639 151 A CB -1.028 17.543 19.000 -0.715 0.000 0.820 151 A HN 0.489 nan 8.150 nan 0.000 0.451 152 F N 0.449 120.314 119.950 -0.142 0.000 2.126 152 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 152 F C 1.827 177.571 175.800 -0.093 0.000 1.096 152 F CA 1.922 59.901 58.000 -0.035 0.000 1.255 152 F CB -0.302 38.675 39.000 -0.039 0.000 0.997 152 F HN 0.156 nan 8.300 nan 0.000 0.479 153 L N -0.362 120.652 121.223 -0.349 0.000 2.072 153 L HA -0.204 4.136 4.340 -0.000 0.000 0.205 153 L C 2.572 179.166 176.870 -0.460 0.000 1.079 153 L CA 1.339 55.830 54.840 -0.582 0.000 0.752 153 L CB -0.597 41.205 42.059 -0.428 0.000 0.906 153 L HN 0.235 nan 8.230 nan 0.000 0.436 154 M N -0.464 118.944 119.600 -0.320 0.000 2.086 154 M HA -0.230 4.250 4.480 -0.000 0.000 0.261 154 M C 2.320 178.454 176.300 -0.276 0.000 1.067 154 M CA 1.910 57.056 55.300 -0.257 0.000 1.116 154 M CB -0.449 32.022 32.600 -0.216 0.000 1.348 154 M HN 0.188 nan 8.290 nan 0.000 0.407 155 I N -1.562 118.818 120.570 -0.317 0.000 2.202 155 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 155 I C 1.454 177.251 176.117 -0.534 0.000 1.091 155 I CA 1.733 62.789 61.300 -0.407 0.000 1.368 155 I CB -0.201 37.546 38.000 -0.422 0.000 1.058 155 I HN 0.282 nan 8.210 nan 0.000 0.410 156 Y N -1.264 118.789 120.300 -0.411 0.000 2.500 156 Y HA 0.180 4.730 4.550 -0.000 0.000 0.246 156 Y C 1.385 177.023 175.900 -0.436 0.000 1.146 156 Y CA -0.183 57.669 58.100 -0.412 0.000 1.230 156 Y CB 0.781 38.923 38.460 -0.531 0.000 1.214 156 Y HN -0.062 nan 8.280 nan 0.000 0.526 157 E N 0.223 120.207 120.200 -0.361 0.000 2.758 157 E HA 0.174 4.524 4.350 -0.000 0.000 0.215 157 E C 0.750 177.226 176.600 -0.207 0.000 0.985 157 E CA 0.518 56.730 56.400 -0.313 0.000 1.102 157 E CB -0.409 28.930 29.700 -0.602 0.000 1.042 157 E HN 0.428 nan 8.360 nan 0.000 0.480 158 N N 0.642 119.235 118.700 -0.178 0.000 2.708 158 N HA -0.249 4.490 4.740 -0.000 0.000 0.251 158 N C 0.467 175.905 175.510 -0.120 0.000 1.123 158 N CA 1.764 54.741 53.050 -0.122 0.000 0.739 158 N CB -2.275 36.172 38.487 -0.067 0.000 1.113 158 N HN 0.162 nan 8.380 nan 0.000 0.561 159 M N -0.122 119.377 119.600 -0.168 0.000 2.471 159 M HA 0.545 5.025 4.480 -0.000 0.000 0.309 159 M C 1.289 177.515 176.300 -0.123 0.000 1.186 159 M CA -0.015 55.204 55.300 -0.135 0.000 1.008 159 M CB 1.235 33.740 32.600 -0.158 0.000 1.551 159 M HN 0.581 nan 8.290 nan 0.000 0.477 160 T N -1.412 113.088 114.554 -0.091 0.000 2.867 160 T HA 0.304 4.654 4.350 -0.000 0.000 0.286 160 T C 0.789 175.439 174.700 -0.084 0.000 1.022 160 T CA -0.804 61.249 62.100 -0.079 0.000 0.933 160 T CB 0.831 69.667 68.868 -0.054 0.000 1.280 160 T HN 0.598 nan 8.240 nan 0.000 0.566 161 L N 0.642 121.823 121.223 -0.069 0.000 2.005 161 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 161 L C 2.681 179.522 176.870 -0.048 0.000 1.072 161 L CA 1.579 56.379 54.840 -0.066 0.000 0.744 161 L CB -1.081 40.948 42.059 -0.049 0.000 0.895 161 L HN 0.663 nan 8.230 nan 0.000 0.433 162 V N 0.021 119.915 119.914 -0.034 0.000 2.392 162 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 162 V C 2.517 178.599 176.094 -0.021 0.000 1.059 162 V CA 2.060 64.347 62.300 -0.022 0.000 1.051 162 V CB -0.771 31.042 31.823 -0.016 0.000 0.658 162 V HN 0.520 nan 8.190 nan 0.000 0.455 163 E N 0.290 120.471 120.200 -0.031 0.000 2.047 163 E HA -0.182 4.167 4.350 -0.000 0.000 0.191 163 E C 2.394 178.975 176.600 -0.032 0.000 0.987 163 E CA 1.264 57.648 56.400 -0.027 0.000 0.799 163 E CB -0.357 29.318 29.700 -0.041 0.000 0.752 163 E HN 0.606 nan 8.360 nan 0.000 0.449 164 A N 1.668 124.451 122.820 -0.063 0.000 1.865 164 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 164 A C 2.239 179.811 177.584 -0.019 0.000 1.191 164 A CA 1.404 53.398 52.037 -0.072 0.000 0.623 164 A CB -0.834 18.105 19.000 -0.102 0.000 0.826 164 A HN 0.147 nan 8.150 nan 0.000 0.444 165 I N -0.241 120.319 120.570 -0.016 0.000 2.151 165 I HA -0.376 3.794 4.170 -0.000 0.000 0.243 165 I C 2.819 178.944 176.117 0.014 0.000 1.080 165 I CA 1.930 63.232 61.300 0.003 0.000 1.339 165 I CB -0.554 37.446 38.000 -0.001 0.000 1.039 165 I HN 0.482 nan 8.210 nan 0.000 0.409 166 Q N -0.177 119.629 119.800 0.009 0.000 2.167 166 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 166 Q C 2.194 178.209 176.000 0.026 0.000 0.970 166 Q CA 1.806 57.615 55.803 0.010 0.000 0.855 166 Q CB -0.349 28.393 28.738 0.007 0.000 0.911 166 Q HN 0.543 nan 8.270 nan 0.000 0.438 167 T N 1.182 115.771 114.554 0.059 0.000 2.588 167 T HA -0.128 4.221 4.350 -0.000 0.000 0.261 167 T C 2.132 176.934 174.700 0.170 0.000 1.069 167 T CA 1.483 63.668 62.100 0.141 0.000 1.172 167 T CB -0.424 68.546 68.868 0.169 0.000 0.863 167 T HN 0.030 nan 8.240 nan 0.000 0.408 168 V N 2.576 122.582 119.914 0.154 0.000 2.332 168 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 168 V C 2.555 178.731 176.094 0.137 0.000 1.055 168 V CA 2.135 64.547 62.300 0.188 0.000 1.038 168 V CB -0.859 31.036 31.823 0.120 0.000 0.651 168 V HN 0.669 nan 8.190 nan 0.000 0.450 169 Q N 0.207 120.042 119.800 0.058 0.000 2.431 169 Q HA 0.106 4.446 4.340 -0.000 0.000 0.210 169 Q C 1.513 177.486 176.000 -0.045 0.000 0.958 169 Q CA 0.922 56.738 55.803 0.021 0.000 0.957 169 Q CB -0.059 28.689 28.738 0.016 0.000 1.007 169 Q HN 0.572 nan 8.270 nan 0.000 0.511 170 A N 0.188 122.918 122.820 -0.150 0.000 2.220 170 A HA 0.041 4.361 4.320 -0.000 0.000 0.211 170 A C 0.995 178.261 177.584 -0.530 0.000 1.176 170 A CA 0.241 52.064 52.037 -0.356 0.000 0.834 170 A CB -0.079 18.645 19.000 -0.460 0.000 0.868 170 A HN 0.584 nan 8.150 nan 0.000 0.488 171 H N -1.681 117.417 119.070 0.047 0.000 3.170 171 H HA 0.307 4.862 4.556 -0.000 0.000 0.264 171 H C 0.235 175.594 175.328 0.050 0.000 1.113 171 H CA 0.157 56.232 56.048 0.046 0.000 1.194 171 H CB 0.627 30.416 29.762 0.046 0.000 1.553 171 H HN 0.433 nan 8.280 nan 0.000 0.538 172 R N 1.616 122.194 120.500 0.130 0.000 2.560 172 R HA 0.114 4.454 4.340 -0.000 0.000 0.267 172 R C -1.489 174.854 176.300 0.072 0.000 1.150 172 R CA -0.656 55.508 56.100 0.106 0.000 0.997 172 R CB 1.278 31.658 30.300 0.133 0.000 1.250 172 R HN -0.078 nan 8.270 nan 0.000 0.433 173 N N 4.628 123.359 118.700 0.053 0.000 2.412 173 N HA 0.119 4.859 4.740 -0.000 0.000 0.258 173 N C 0.029 175.572 175.510 0.055 0.000 1.236 173 N CA 0.548 53.623 53.050 0.043 0.000 0.882 173 N CB 0.359 38.866 38.487 0.032 0.000 1.066 173 N HN 0.504 nan 8.380 nan 0.000 0.465 174 I N -2.305 118.296 120.570 0.052 0.000 2.892 174 I HA 0.651 4.821 4.170 -0.000 0.000 0.306 174 I C -0.661 175.488 176.117 0.054 0.000 1.078 174 I CA -0.940 60.397 61.300 0.061 0.000 1.032 174 I CB 2.330 40.371 38.000 0.069 0.000 1.229 174 I HN 0.337 nan 8.210 nan 0.000 0.435 175 C N 4.432 123.770 119.300 0.063 0.000 3.175 175 C HA 0.432 4.891 4.460 -0.000 0.000 0.352 175 C C -2.800 172.231 174.990 0.068 0.000 0.938 175 C CA -0.739 58.311 59.018 0.054 0.000 1.236 175 C CB 0.105 27.866 27.740 0.036 0.000 1.623 175 C HN 0.690 nan 8.230 nan 0.000 0.597 176 P HA 0.172 nan 4.420 nan 0.000 0.269 176 P C -0.223 177.121 177.300 0.073 0.000 1.209 176 P CA 0.296 63.499 63.100 0.171 0.000 0.776 176 P CB 0.605 32.446 31.700 0.235 0.000 0.876 177 N N -0.299 118.364 118.700 -0.063 0.000 2.354 177 N HA -0.003 4.736 4.740 -0.000 0.000 0.246 177 N C 1.134 176.608 175.510 -0.060 0.000 1.285 177 N CA -0.022 52.934 53.050 -0.157 0.000 0.925 177 N CB -0.356 37.912 38.487 -0.364 0.000 1.174 177 N HN 0.320 nan 8.380 nan 0.000 0.478 178 S N -1.358 114.302 115.700 -0.067 0.000 2.383 178 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 178 S C 1.880 176.470 174.600 -0.017 0.000 1.030 178 S CA 0.913 59.094 58.200 -0.032 0.000 1.002 178 S CB -1.420 61.750 63.200 -0.050 0.000 0.829 178 S HN 0.780 nan 8.310 nan 0.000 0.467 179 G N 0.033 108.798 108.800 -0.058 0.000 2.448 179 G HA2 0.039 3.999 3.960 -0.000 0.000 0.218 179 G HA3 0.039 3.999 3.960 -0.000 0.000 0.218 179 G C 1.059 176.109 174.900 0.250 0.000 1.135 179 G CA 0.390 45.483 45.100 -0.013 0.000 0.784 179 G HN 0.475 nan 8.290 nan 0.000 0.543 180 F N 0.765 120.743 119.950 0.045 0.000 2.206 180 F HA 0.193 4.720 4.527 -0.001 0.000 0.298 180 F C 2.546 178.422 175.800 0.125 0.000 1.090 180 F CA -0.128 57.949 58.000 0.128 0.000 1.323 180 F CB -0.797 38.283 39.000 0.134 0.000 1.028 180 F HN 0.041 nan 8.300 nan 0.000 0.492 181 L N -0.296 121.079 121.223 0.254 0.000 1.955 181 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 181 L C 2.669 179.604 176.870 0.108 0.000 1.072 181 L CA 1.784 56.706 54.840 0.136 0.000 0.755 181 L CB -0.563 41.544 42.059 0.081 0.000 0.888 181 L HN -0.002 nan 8.230 nan 0.000 0.432 182 R N -0.064 120.487 120.500 0.086 0.000 2.159 182 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 182 R C 2.170 178.518 176.300 0.079 0.000 1.131 182 R CA 1.452 57.584 56.100 0.053 0.000 0.982 182 R CB -0.186 30.121 30.300 0.011 0.000 0.868 182 R HN 0.396 nan 8.270 nan 0.000 0.453 183 Q N -0.230 119.654 119.800 0.139 0.000 2.119 183 Q HA -0.064 4.275 4.340 -0.000 0.000 0.201 183 Q C 1.992 178.188 176.000 0.328 0.000 0.972 183 Q CA 1.452 57.373 55.803 0.198 0.000 0.847 183 Q CB 0.032 28.906 28.738 0.227 0.000 0.903 183 Q HN 0.406 nan 8.270 nan 0.000 0.433 184 L N 0.042 121.402 121.223 0.229 0.000 2.179 184 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 184 L C 2.308 179.195 176.870 0.028 0.000 1.096 184 L CA 0.854 55.729 54.840 0.059 0.000 0.779 184 L CB -0.149 41.901 42.059 -0.014 0.000 0.922 184 L HN 0.304 nan 8.230 nan 0.000 0.443 185 Q N -0.709 119.118 119.800 0.046 0.000 2.020 185 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 185 Q C 2.294 178.308 176.000 0.024 0.000 0.982 185 Q CA 1.667 57.484 55.803 0.023 0.000 0.838 185 Q CB -0.271 28.480 28.738 0.023 0.000 0.899 185 Q HN 0.309 nan 8.270 nan 0.000 0.423 186 V N 1.150 121.091 119.914 0.045 0.000 2.332 186 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 186 V C 2.220 178.335 176.094 0.036 0.000 1.055 186 V CA 1.679 64.000 62.300 0.035 0.000 1.038 186 V CB -0.494 31.351 31.823 0.038 0.000 0.651 186 V HN 0.327 nan 8.190 nan 0.000 0.450 187 L N 0.405 121.669 121.223 0.069 0.000 2.093 187 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 187 L C 2.105 178.967 176.870 -0.013 0.000 1.085 187 L CA 2.335 57.205 54.840 0.050 0.000 0.755 187 L CB -0.809 41.308 42.059 0.098 0.000 0.904 187 L HN 0.371 nan 8.230 nan 0.000 0.435 188 D N -0.490 119.895 120.400 -0.024 0.000 2.172 188 D HA -0.280 4.360 4.640 -0.000 0.000 0.196 188 D C 1.998 178.277 176.300 -0.035 0.000 0.999 188 D CA 1.496 55.470 54.000 -0.043 0.000 0.856 188 D CB -0.197 40.582 40.800 -0.035 0.000 0.934 188 D HN 0.477 nan 8.370 nan 0.000 0.453 189 N N -0.114 118.573 118.700 -0.020 0.000 2.207 189 N HA -0.054 4.686 4.740 -0.000 0.000 0.182 189 N C 1.824 177.321 175.510 -0.022 0.000 1.020 189 N CA 0.537 53.576 53.050 -0.019 0.000 0.858 189 N CB 0.036 38.517 38.487 -0.010 0.000 0.991 189 N HN 0.166 nan 8.380 nan 0.000 0.427 190 R N 0.465 120.954 120.500 -0.018 0.000 2.152 190 R HA 0.010 4.350 4.340 -0.000 0.000 0.232 190 R C 2.159 178.437 176.300 -0.037 0.000 1.117 190 R CA 0.691 56.777 56.100 -0.023 0.000 0.981 190 R CB -0.094 30.197 30.300 -0.016 0.000 0.870 190 R HN 0.302 nan 8.270 nan 0.000 0.451 191 L N -0.255 120.939 121.223 -0.048 0.000 2.313 191 L HA 0.117 4.457 4.340 -0.000 0.000 0.214 191 L C 1.205 178.041 176.870 -0.058 0.000 1.119 191 L CA 0.403 55.203 54.840 -0.066 0.000 0.809 191 L CB -0.799 41.207 42.059 -0.089 0.000 0.933 191 L HN 0.335 nan 8.230 nan 0.000 0.449 192 G N 0.000 108.772 108.800 -0.046 0.000 5.446 192 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 192 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 192 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 192 G HN 0.000 nan 8.290 nan 0.000 0.925