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 2gwo_1_B DATA FIRST_RESID 25 DATA SEQUENCE PPTLASLQRL LWVRQAATLN HIDEVWPSLF LGDAYAARDK SKLIQLGITH DATA SEQUENCE VVNAAAGKFQ VDTGAKFYRG MSLEYYGIEA DDNPFFDLSV YFLPVARYIR DATA SEQUENCE AALSVPQGRV LVHCAMGVSR SATLVLAFLM ICENMTLVEA IQTVQAHRNI DATA SEQUENCE CPNSGFLRQL QVLDNRLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.301 177.300 0.002 0.000 1.155 25 P CA 0.000 63.100 63.100 0.001 0.000 0.800 25 P CB 0.000 31.701 31.700 0.002 0.000 0.726 26 P HA 0.467 nan 4.420 nan 0.000 0.279 26 P C -0.942 176.362 177.300 0.007 0.000 1.252 26 P CA -0.297 62.806 63.100 0.006 0.000 0.811 26 P CB 0.941 32.645 31.700 0.007 0.000 1.035 27 T N -1.222 113.336 114.554 0.007 0.000 2.902 27 T HA 0.168 4.518 4.350 0.000 0.000 0.283 27 T C 1.112 175.817 174.700 0.008 0.000 1.009 27 T CA -0.825 61.278 62.100 0.005 0.000 1.051 27 T CB 1.134 70.003 68.868 0.002 0.000 0.999 27 T HN 0.170 nan 8.240 nan 0.000 0.474 28 L N 2.493 123.720 121.223 0.007 0.000 2.051 28 L HA -0.026 4.314 4.340 0.000 0.000 0.214 28 L C 2.765 179.639 176.870 0.007 0.000 1.076 28 L CA 2.558 57.403 54.840 0.008 0.000 0.758 28 L CB -1.330 40.729 42.059 0.001 0.000 0.890 28 L HN 0.982 nan 8.230 nan 0.000 0.433 29 A N -2.232 120.588 122.820 -0.001 0.000 1.972 29 A HA -0.175 4.145 4.320 0.000 0.000 0.219 29 A C 2.411 179.996 177.584 0.002 0.000 1.169 29 A CA 1.898 53.931 52.037 -0.006 0.000 0.635 29 A CB -0.725 18.266 19.000 -0.015 0.000 0.810 29 A HN 0.507 nan 8.150 nan 0.000 0.446 30 S N -0.070 115.635 115.700 0.008 0.000 2.345 30 S HA -0.074 4.396 4.470 0.000 0.000 0.220 30 S C 1.854 176.472 174.600 0.029 0.000 1.031 30 S CA 1.392 59.602 58.200 0.016 0.000 0.996 30 S CB -0.498 62.710 63.200 0.013 0.000 0.882 30 S HN 0.527 nan 8.310 nan 0.000 0.445 31 L N 1.586 122.826 121.223 0.028 0.000 1.971 31 L HA -0.236 4.104 4.340 0.000 0.000 0.215 31 L C 2.740 179.643 176.870 0.055 0.000 1.072 31 L CA 1.515 56.377 54.840 0.037 0.000 0.758 31 L CB -0.842 41.237 42.059 0.033 0.000 0.889 31 L HN 0.358 nan 8.230 nan 0.000 0.433 32 Q N -0.417 119.413 119.800 0.049 0.000 2.234 32 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 32 Q C 2.364 178.427 176.000 0.105 0.000 0.980 32 Q CA 1.327 57.170 55.803 0.067 0.000 0.869 32 Q CB -0.158 28.600 28.738 0.033 0.000 0.912 32 Q HN 0.464 nan 8.270 nan 0.000 0.436 33 R N 0.144 120.693 120.500 0.080 0.000 2.057 33 R HA -0.114 4.226 4.340 0.000 0.000 0.229 33 R C 2.325 178.733 176.300 0.181 0.000 1.136 33 R CA 0.871 57.041 56.100 0.115 0.000 0.952 33 R CB -0.422 29.913 30.300 0.058 0.000 0.848 33 R HN 0.153 nan 8.270 nan 0.000 0.430 34 L N 1.549 122.840 121.223 0.114 0.000 1.997 34 L HA -0.225 4.115 4.340 0.000 0.000 0.216 34 L C 1.951 178.882 176.870 0.102 0.000 1.074 34 L CA 1.803 56.700 54.840 0.094 0.000 0.763 34 L CB -0.632 41.462 42.059 0.058 0.000 0.890 34 L HN 0.202 nan 8.230 nan 0.000 0.434 35 L N -2.409 118.880 121.223 0.109 0.000 2.131 35 L HA -0.238 4.103 4.340 0.000 0.000 0.210 35 L C 2.346 179.285 176.870 0.114 0.000 1.092 35 L CA 1.528 56.425 54.840 0.095 0.000 0.759 35 L CB -0.633 41.484 42.059 0.097 0.000 0.903 35 L HN 0.527 nan 8.230 nan 0.000 0.435 36 W N 0.371 121.674 121.300 0.005 0.000 2.453 36 W HA 0.023 4.683 4.660 0.000 0.000 0.289 36 W C 1.017 177.537 176.519 0.001 0.000 1.215 36 W CA 0.250 57.597 57.345 0.003 0.000 1.297 36 W CB 0.113 29.574 29.460 0.002 0.000 1.113 36 W HN -0.312 nan 8.180 nan 0.000 0.551 37 V N 3.302 123.330 119.914 0.190 0.000 2.740 37 V HA 0.010 4.130 4.120 0.000 0.000 0.303 37 V C 0.928 176.933 176.094 -0.148 0.000 1.054 37 V CA -0.182 62.133 62.300 0.025 0.000 1.106 37 V CB 0.627 32.544 31.823 0.156 0.000 0.957 37 V HN 0.251 nan 8.190 nan 0.000 0.486 38 R N 2.307 122.682 120.500 -0.208 0.000 3.158 38 R HA -0.212 4.128 4.340 0.000 0.000 0.244 38 R C -0.079 176.112 176.300 -0.182 0.000 0.900 38 R CA 0.842 56.839 56.100 -0.172 0.000 0.618 38 R CB -1.739 28.506 30.300 -0.091 0.000 1.061 38 R HN 0.869 nan 8.270 nan 0.000 0.471 39 Q N 0.703 120.342 119.800 -0.268 0.000 2.293 39 Q HA 0.571 4.911 4.340 0.000 0.000 0.251 39 Q C 0.460 176.363 176.000 -0.162 0.000 0.930 39 Q CA 0.100 55.780 55.803 -0.206 0.000 0.893 39 Q CB 1.239 29.821 28.738 -0.260 0.000 1.215 39 Q HN 0.613 nan 8.270 nan 0.000 0.425 40 A N 1.821 124.575 122.820 -0.110 0.000 2.455 40 A HA 0.243 4.563 4.320 0.000 0.000 0.244 40 A C 0.920 178.449 177.584 -0.092 0.000 1.099 40 A CA 0.723 52.707 52.037 -0.088 0.000 0.786 40 A CB 0.029 18.992 19.000 -0.062 0.000 1.051 40 A HN 0.956 nan 8.150 nan 0.000 0.508 41 A N -0.295 122.479 122.820 -0.076 0.000 1.897 41 A HA 0.288 4.608 4.320 0.000 0.000 0.215 41 A C 1.428 178.975 177.584 -0.063 0.000 1.181 41 A CA 2.005 54.000 52.037 -0.070 0.000 0.620 41 A CB -0.845 18.122 19.000 -0.056 0.000 0.821 41 A HN 1.502 nan 8.150 nan 0.000 0.443 42 T N -3.784 110.735 114.554 -0.057 0.000 2.910 42 T HA 0.627 4.977 4.350 0.000 0.000 0.287 42 T C -0.915 173.751 174.700 -0.058 0.000 1.050 42 T CA -0.722 61.342 62.100 -0.059 0.000 1.011 42 T CB 1.414 70.246 68.868 -0.059 0.000 1.195 42 T HN 0.535 nan 8.240 nan 0.000 0.540 43 L N 1.662 122.841 121.223 -0.072 0.000 2.406 43 L HA 0.565 4.905 4.340 0.000 0.000 0.272 43 L C -0.950 175.851 176.870 -0.115 0.000 0.980 43 L CA -0.576 54.224 54.840 -0.067 0.000 0.831 43 L CB 1.646 43.672 42.059 -0.055 0.000 1.253 43 L HN 0.693 nan 8.230 nan 0.000 0.406 44 N N 2.428 121.082 118.700 -0.076 0.000 2.408 44 N HA 0.176 4.916 4.740 0.000 0.000 0.260 44 N C 0.530 175.988 175.510 -0.088 0.000 1.242 44 N CA -0.228 52.760 53.050 -0.103 0.000 0.959 44 N CB 0.550 39.040 38.487 0.005 0.000 1.201 44 N HN 0.723 nan 8.380 nan 0.000 0.511 45 H N -0.328 118.761 119.070 0.032 0.000 2.428 45 H HA 0.241 4.797 4.556 0.000 0.000 0.296 45 H C 0.289 175.686 175.328 0.115 0.000 1.062 45 H CA 0.757 56.845 56.048 0.066 0.000 1.350 45 H CB 0.518 30.335 29.762 0.091 0.000 1.403 45 H HN 0.372 nan 8.280 nan 0.000 0.533 46 I N 0.320 121.036 120.570 0.242 0.000 2.827 46 I HA 0.219 4.389 4.170 0.000 0.000 0.298 46 I C -1.764 174.492 176.117 0.232 0.000 1.235 46 I CA -0.797 60.647 61.300 0.240 0.000 1.021 46 I CB 2.335 40.483 38.000 0.246 0.000 1.259 46 I HN -0.041 nan 8.210 nan 0.000 0.427 47 D N 5.470 126.016 120.400 0.243 0.000 2.859 47 D HA 0.200 4.840 4.640 0.000 0.000 0.223 47 D C -1.480 174.847 176.300 0.045 0.000 1.218 47 D CA -0.381 53.718 54.000 0.166 0.000 0.850 47 D CB 2.538 43.409 40.800 0.118 0.000 1.656 47 D HN 0.515 nan 8.370 nan 0.000 0.484 48 E N 1.187 121.272 120.200 -0.192 0.000 2.105 48 E HA 0.218 4.568 4.350 0.000 0.000 0.285 48 E C 0.933 177.277 176.600 -0.426 0.000 1.055 48 E CA -0.350 55.647 56.400 -0.672 0.000 0.843 48 E CB 0.895 30.112 29.700 -0.805 0.000 1.067 48 E HN 0.301 nan 8.360 nan 0.000 0.398 49 V N 3.595 123.348 119.914 -0.268 0.000 3.650 49 V HA 0.328 4.448 4.120 0.000 0.000 0.271 49 V C 0.176 176.261 176.094 -0.015 0.000 1.281 49 V CA -0.375 61.855 62.300 -0.116 0.000 1.120 49 V CB -0.294 31.570 31.823 0.069 0.000 0.856 49 V HN 0.634 nan 8.190 nan 0.000 0.443 50 W N 0.483 121.594 121.300 -0.314 0.000 3.275 50 W HA 0.407 5.067 4.660 0.000 0.000 0.306 50 W C -3.338 173.039 176.519 -0.237 0.000 1.259 50 W CA -1.830 55.401 57.345 -0.190 0.000 1.194 50 W CB 1.592 31.037 29.460 -0.025 0.000 1.375 50 W HN -0.093 nan 8.180 nan 0.000 0.564 51 P HA -0.038 nan 4.420 nan 0.000 0.253 51 P C 0.313 177.478 177.300 -0.225 0.000 1.159 51 P CA 2.049 64.859 63.100 -0.482 0.000 0.779 51 P CB 0.218 31.555 31.700 -0.604 0.000 0.745 52 S N 0.444 116.028 115.700 -0.193 0.000 3.127 52 S HA -0.199 4.271 4.470 0.000 0.000 0.281 52 S C 0.218 174.863 174.600 0.076 0.000 1.293 52 S CA 0.553 58.765 58.200 0.020 0.000 1.156 52 S CB -1.617 61.628 63.200 0.076 0.000 1.389 52 S HN 0.510 nan 8.310 nan 0.000 0.672 53 L N 1.774 122.944 121.223 -0.089 0.000 2.276 53 L HA 0.585 4.925 4.340 0.000 0.000 0.286 53 L C -0.841 175.943 176.870 -0.142 0.000 1.024 53 L CA -0.543 54.309 54.840 0.020 0.000 0.826 53 L CB 0.508 42.639 42.059 0.120 0.000 1.211 53 L HN 0.098 nan 8.230 nan 0.000 0.422 54 F N 4.555 124.527 119.950 0.037 0.000 2.458 54 F HA 0.517 5.044 4.527 0.000 0.000 0.330 54 F C -0.043 175.790 175.800 0.053 0.000 1.082 54 F CA -0.587 57.443 58.000 0.049 0.000 0.995 54 F CB 1.631 40.665 39.000 0.056 0.000 1.170 54 F HN 0.211 nan 8.300 nan 0.000 0.478 55 L N 1.733 123.094 121.223 0.230 0.000 2.341 55 L HA 0.854 5.194 4.340 0.000 0.000 0.278 55 L C -0.038 176.952 176.870 0.200 0.000 1.005 55 L CA -0.273 54.667 54.840 0.167 0.000 0.818 55 L CB 1.677 43.802 42.059 0.110 0.000 1.259 55 L HN 0.832 nan 8.230 nan 0.000 0.418 56 G N 1.482 110.401 108.800 0.198 0.000 2.687 56 G HA2 0.505 4.465 3.960 0.000 0.000 0.291 56 G HA3 0.505 4.465 3.960 0.000 0.000 0.291 56 G C -1.939 173.087 174.900 0.209 0.000 1.420 56 G CA -0.471 44.753 45.100 0.207 0.000 0.796 56 G HN 0.531 nan 8.290 nan 0.000 0.485 57 D N -1.229 119.292 120.400 0.202 0.000 2.564 57 D HA 0.592 5.232 4.640 0.000 0.000 0.273 57 D C 1.510 177.873 176.300 0.105 0.000 1.192 57 D CA 0.113 54.227 54.000 0.189 0.000 1.080 57 D CB 0.946 41.872 40.800 0.209 0.000 1.160 57 D HN 0.599 nan 8.370 nan 0.000 0.607 58 A N -1.069 121.805 122.820 0.090 0.000 1.972 58 A HA -0.159 4.161 4.320 0.000 0.000 0.219 58 A C 2.002 179.532 177.584 -0.091 0.000 1.169 58 A CA 1.403 53.409 52.037 -0.052 0.000 0.635 58 A CB -1.355 17.654 19.000 0.013 0.000 0.810 58 A HN 0.626 nan 8.150 nan 0.000 0.446 59 Y N 0.621 120.855 120.300 -0.110 0.000 2.145 59 Y HA -0.092 4.458 4.550 0.000 0.000 0.286 59 Y C 2.646 178.424 175.900 -0.203 0.000 1.145 59 Y CA 1.350 59.332 58.100 -0.197 0.000 1.148 59 Y CB -0.549 37.694 38.460 -0.361 0.000 0.981 59 Y HN 0.306 nan 8.280 nan 0.000 0.507 60 A N 0.705 123.572 122.820 0.079 0.000 1.908 60 A HA -0.193 4.127 4.320 0.000 0.000 0.218 60 A C 2.439 179.980 177.584 -0.071 0.000 1.181 60 A CA 2.167 54.233 52.037 0.048 0.000 0.627 60 A CB -1.619 17.465 19.000 0.140 0.000 0.818 60 A HN 0.645 nan 8.150 nan 0.000 0.445 61 A N -0.317 122.388 122.820 -0.191 0.000 1.940 61 A HA -0.189 4.131 4.320 0.000 0.000 0.219 61 A C 2.152 179.709 177.584 -0.045 0.000 1.176 61 A CA 1.679 53.573 52.037 -0.238 0.000 0.631 61 A CB -0.397 18.061 19.000 -0.903 0.000 0.814 61 A HN 0.556 nan 8.150 nan 0.000 0.446 62 R N -0.630 119.747 120.500 -0.205 0.000 2.334 62 R HA 0.048 4.388 4.340 0.000 0.000 0.220 62 R C -0.204 176.060 176.300 -0.060 0.000 0.917 62 R CA 0.294 56.322 56.100 -0.120 0.000 1.073 62 R CB 0.074 30.192 30.300 -0.302 0.000 1.056 62 R HN 0.285 nan 8.270 nan 0.000 0.506 63 D N 1.307 121.621 120.400 -0.142 0.000 2.896 63 D HA 0.061 4.701 4.640 0.000 0.000 0.240 63 D C 0.506 176.789 176.300 -0.028 0.000 1.193 63 D CA 0.011 53.912 54.000 -0.165 0.000 0.983 63 D CB 0.195 40.870 40.800 -0.209 0.000 1.074 63 D HN -0.022 nan 8.370 nan 0.000 0.496 64 K N -0.200 120.204 120.400 0.008 0.000 2.097 64 K HA -0.263 4.057 4.320 0.000 0.000 0.214 64 K C 1.884 178.480 176.600 -0.007 0.000 1.052 64 K CA 1.630 57.925 56.287 0.014 0.000 0.932 64 K CB -0.202 32.244 32.500 -0.091 0.000 0.716 64 K HN 0.176 nan 8.250 nan 0.000 0.455 65 S N 0.895 116.577 115.700 -0.030 0.000 2.353 65 S HA -0.231 4.239 4.470 0.000 0.000 0.222 65 S C 2.031 176.624 174.600 -0.011 0.000 1.035 65 S CA 1.773 59.960 58.200 -0.022 0.000 1.025 65 S CB -0.117 63.070 63.200 -0.022 0.000 0.902 65 S HN 0.296 nan 8.310 nan 0.000 0.440 66 K N -0.276 120.120 120.400 -0.006 0.000 2.057 66 K HA -0.063 4.257 4.320 0.000 0.000 0.207 66 K C 2.064 178.647 176.600 -0.029 0.000 1.049 66 K CA 1.267 57.554 56.287 0.000 0.000 0.931 66 K CB -0.271 32.245 32.500 0.027 0.000 0.714 66 K HN 0.295 nan 8.250 nan 0.000 0.440 67 L N 1.495 122.704 121.223 -0.023 0.000 2.043 67 L HA -0.203 4.137 4.340 0.000 0.000 0.212 67 L C 2.134 178.971 176.870 -0.054 0.000 1.075 67 L CA 1.593 56.406 54.840 -0.045 0.000 0.752 67 L CB -0.556 41.522 42.059 0.031 0.000 0.891 67 L HN 0.245 nan 8.230 nan 0.000 0.432 68 I N -1.199 119.356 120.570 -0.025 0.000 2.179 68 I HA -0.345 3.826 4.170 0.000 0.000 0.242 68 I C 2.490 178.590 176.117 -0.029 0.000 1.088 68 I CA 1.165 62.451 61.300 -0.024 0.000 1.357 68 I CB -0.377 37.613 38.000 -0.016 0.000 1.051 68 I HN 0.374 nan 8.210 nan 0.000 0.409 69 Q N 0.481 120.266 119.800 -0.024 0.000 2.181 69 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 69 Q C 2.164 178.149 176.000 -0.024 0.000 0.980 69 Q CA 1.277 57.071 55.803 -0.015 0.000 0.862 69 Q CB -0.142 28.594 28.738 -0.002 0.000 0.905 69 Q HN 0.553 nan 8.270 nan 0.000 0.429 70 L N -0.661 120.521 121.223 -0.068 0.000 2.558 70 L HA 0.126 4.466 4.340 0.000 0.000 0.225 70 L C 1.039 177.845 176.870 -0.106 0.000 1.128 70 L CA 0.325 55.098 54.840 -0.112 0.000 0.868 70 L CB -0.096 41.778 42.059 -0.309 0.000 1.006 70 L HN 0.414 nan 8.230 nan 0.000 0.454 71 G N 1.131 109.886 108.800 -0.075 0.000 2.176 71 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 71 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 71 G C 0.041 174.912 174.900 -0.050 0.000 1.024 71 G CA -0.265 44.811 45.100 -0.040 0.000 0.755 71 G HN 0.156 nan 8.290 nan 0.000 0.507 72 I N 1.161 121.664 120.570 -0.112 0.000 2.710 72 I HA 0.299 4.469 4.170 0.000 0.000 0.286 72 I C 1.882 177.989 176.117 -0.017 0.000 1.181 72 I CA 1.436 62.683 61.300 -0.088 0.000 1.430 72 I CB 1.288 39.201 38.000 -0.145 0.000 1.367 72 I HN 0.375 nan 8.210 nan 0.000 0.577 73 T N 1.067 115.659 114.554 0.063 0.000 2.955 73 T HA 0.278 4.628 4.350 0.000 0.000 0.251 73 T C 0.228 174.860 174.700 -0.113 0.000 1.002 73 T CA 0.038 62.152 62.100 0.024 0.000 0.970 73 T CB -0.077 68.877 68.868 0.144 0.000 1.091 73 T HN 0.486 nan 8.240 nan 0.000 0.495 74 H N 0.026 119.105 119.070 0.014 0.000 2.759 74 H HA 0.737 5.293 4.556 0.000 0.000 0.354 74 H C -1.416 173.942 175.328 0.051 0.000 1.074 74 H CA -0.728 55.361 56.048 0.069 0.000 1.226 74 H CB 2.162 31.997 29.762 0.123 0.000 1.648 74 H HN 0.032 nan 8.280 nan 0.000 0.529 75 V N 3.841 123.823 119.914 0.114 0.000 2.444 75 V HA 0.299 4.420 4.120 0.000 0.000 0.294 75 V C -0.530 175.521 176.094 -0.073 0.000 1.022 75 V CA -0.777 61.541 62.300 0.030 0.000 0.850 75 V CB 1.866 33.642 31.823 -0.080 0.000 0.992 75 V HN 0.542 nan 8.190 nan 0.000 0.426 76 V N 4.624 124.475 119.914 -0.104 0.000 2.328 76 V HA 0.369 4.489 4.120 0.000 0.000 0.278 76 V C 0.214 176.026 176.094 -0.470 0.000 1.021 76 V CA -0.611 61.483 62.300 -0.344 0.000 0.838 76 V CB 1.453 33.092 31.823 -0.308 0.000 0.999 76 V HN 0.824 nan 8.190 nan 0.000 0.447 77 N N 4.122 122.448 118.700 -0.624 0.000 2.521 77 N HA 0.290 5.030 4.740 0.000 0.000 0.236 77 N C 0.698 175.862 175.510 -0.577 0.000 1.067 77 N CA -0.077 52.538 53.050 -0.725 0.000 0.939 77 N CB 1.746 40.066 38.487 -0.279 0.000 1.201 77 N HN 0.746 nan 8.380 nan 0.000 0.511 78 A N 2.484 124.968 122.820 -0.560 0.000 2.276 78 A HA 0.345 4.665 4.320 0.000 0.000 0.212 78 A C 0.917 178.316 177.584 -0.308 0.000 1.230 78 A CA 0.334 52.123 52.037 -0.415 0.000 0.844 78 A CB 0.030 18.827 19.000 -0.337 0.000 0.860 78 A HN 0.584 nan 8.150 nan 0.000 0.486 79 A N -0.388 122.276 122.820 -0.260 0.000 2.992 79 A HA 0.677 4.997 4.320 0.000 0.000 0.263 79 A C 0.532 178.074 177.584 -0.070 0.000 0.928 79 A CA 0.325 52.280 52.037 -0.136 0.000 1.061 79 A CB -0.672 18.296 19.000 -0.054 0.000 1.173 79 A HN 0.874 nan 8.150 nan 0.000 0.482 80 A N 0.068 122.836 122.820 -0.086 0.000 2.332 80 A HA 0.786 5.106 4.320 0.000 0.000 0.258 80 A C 0.794 178.385 177.584 0.012 0.000 1.087 80 A CA 0.428 52.468 52.037 0.006 0.000 0.802 80 A CB 0.252 19.271 19.000 0.031 0.000 1.042 80 A HN 2.286 nan 8.150 nan 0.000 0.489 81 G N 0.346 109.164 108.800 0.030 0.000 2.453 81 G HA2 0.185 4.145 3.960 0.000 0.000 0.665 81 G HA3 0.185 4.145 3.960 0.000 0.000 0.665 81 G C 0.086 174.952 174.900 -0.057 0.000 1.411 81 G CA -0.008 45.099 45.100 0.012 0.000 0.889 81 G HN 1.303 nan 8.290 nan 0.000 0.651 82 K N -0.034 120.255 120.400 -0.184 0.000 2.211 82 K HA 0.071 4.391 4.320 0.000 0.000 0.204 82 K C 1.503 177.848 176.600 -0.426 0.000 1.047 82 K CA 2.057 58.129 56.287 -0.357 0.000 0.935 82 K CB -0.114 32.054 32.500 -0.554 0.000 0.728 82 K HN 0.372 nan 8.250 nan 0.000 0.452 83 F N 1.405 121.354 119.950 -0.003 0.000 2.754 83 F HA 0.126 4.653 4.527 0.000 0.000 0.297 83 F C 1.823 177.617 175.800 -0.010 0.000 1.122 83 F CA -0.087 57.909 58.000 -0.006 0.000 1.400 83 F CB 0.187 39.184 39.000 -0.005 0.000 1.117 83 F HN 0.046 nan 8.300 nan 0.000 0.587 84 Q N -0.302 119.560 119.800 0.103 0.000 3.082 84 Q HA 0.299 4.639 4.340 0.000 0.000 0.210 84 Q C -0.022 175.994 176.000 0.027 0.000 1.170 84 Q CA -0.462 55.379 55.803 0.063 0.000 0.320 84 Q CB 0.097 28.859 28.738 0.040 0.000 5.815 84 Q HN -0.183 nan 8.270 nan 0.000 0.311 85 V N 2.723 122.657 119.914 0.032 0.000 2.276 85 V HA 0.028 4.148 4.120 0.000 0.000 0.249 85 V C -0.628 175.465 176.094 -0.003 0.000 1.160 85 V CA 0.013 62.329 62.300 0.028 0.000 1.042 85 V CB -0.209 31.696 31.823 0.137 0.000 1.224 85 V HN 0.455 nan 8.190 nan 0.000 0.496 86 D N 3.692 124.052 120.400 -0.067 0.000 2.545 86 D HA 0.112 4.752 4.640 0.000 0.000 0.227 86 D C 1.344 177.548 176.300 -0.160 0.000 1.150 86 D CA 0.487 54.431 54.000 -0.094 0.000 1.046 86 D CB 0.546 41.275 40.800 -0.119 0.000 1.098 86 D HN 0.673 nan 8.370 nan 0.000 0.502 87 T N -0.696 113.770 114.554 -0.147 0.000 3.252 87 T HA 0.465 4.815 4.350 0.000 0.000 0.233 87 T C 1.230 175.828 174.700 -0.170 0.000 0.975 87 T CA 0.159 62.082 62.100 -0.295 0.000 1.318 87 T CB -0.661 68.022 68.868 -0.307 0.000 1.014 87 T HN 0.474 nan 8.240 nan 0.000 0.418 88 G N 0.765 109.419 108.800 -0.245 0.000 2.787 88 G HA2 0.195 4.155 3.960 0.000 0.000 0.685 88 G HA3 0.195 4.155 3.960 0.000 0.000 0.685 88 G C 0.863 175.337 174.900 -0.711 0.000 1.437 88 G CA -0.236 44.564 45.100 -0.499 0.000 0.872 88 G HN 1.124 nan 8.290 nan 0.000 0.566 89 A N 0.694 123.128 122.820 -0.644 0.000 1.948 89 A HA -0.129 4.192 4.320 0.000 0.000 0.220 89 A C 2.517 180.068 177.584 -0.054 0.000 1.177 89 A CA 2.489 54.379 52.037 -0.246 0.000 0.636 89 A CB -0.412 18.576 19.000 -0.021 0.000 0.815 89 A HN 0.835 nan 8.150 nan 0.000 0.449 90 K N -0.979 119.380 120.400 -0.070 0.000 2.000 90 K HA -0.236 4.084 4.320 0.000 0.000 0.218 90 K C 1.673 178.241 176.600 -0.053 0.000 1.053 90 K CA 1.691 57.953 56.287 -0.042 0.000 0.946 90 K CB -1.198 31.278 32.500 -0.039 0.000 0.723 90 K HN 0.511 nan 8.250 nan 0.000 0.446 91 F N 1.255 121.058 119.950 -0.244 0.000 2.106 91 F HA -0.283 4.244 4.527 0.000 0.000 0.299 91 F C 1.271 176.802 175.800 -0.448 0.000 1.082 91 F CA 1.654 59.414 58.000 -0.399 0.000 1.244 91 F CB -0.371 38.262 39.000 -0.613 0.000 0.997 91 F HN 0.085 nan 8.300 nan 0.000 0.486 92 Y N -0.227 120.009 120.300 -0.107 0.000 2.811 92 Y HA 0.278 4.828 4.550 0.000 0.000 0.330 92 Y C 1.782 177.610 175.900 -0.120 0.000 1.081 92 Y CA -0.358 57.658 58.100 -0.141 0.000 1.408 92 Y CB -0.655 37.810 38.460 0.009 0.000 1.235 92 Y HN -0.038 nan 8.280 nan 0.000 0.529 93 R N 0.682 121.148 120.500 -0.057 0.000 2.082 93 R HA -0.132 4.208 4.340 0.000 0.000 0.234 93 R C 2.412 178.689 176.300 -0.038 0.000 1.136 93 R CA 1.814 57.890 56.100 -0.040 0.000 0.935 93 R CB -0.634 29.625 30.300 -0.069 0.000 0.842 93 R HN 0.622 nan 8.270 nan 0.000 0.430 94 G N 0.520 109.277 108.800 -0.072 0.000 2.443 94 G HA2 -0.117 3.843 3.960 0.000 0.000 0.219 94 G HA3 -0.117 3.843 3.960 0.000 0.000 0.219 94 G C 0.552 175.431 174.900 -0.035 0.000 1.131 94 G CA 0.408 45.474 45.100 -0.058 0.000 0.775 94 G HN 0.217 nan 8.290 nan 0.000 0.547 95 M N 1.288 120.877 119.600 -0.017 0.000 2.250 95 M HA 0.261 4.741 4.480 0.000 0.000 0.344 95 M C 0.369 176.674 176.300 0.009 0.000 1.150 95 M CA -0.205 55.099 55.300 0.007 0.000 1.147 95 M CB 1.649 34.281 32.600 0.053 0.000 1.498 95 M HN 0.049 nan 8.290 nan 0.000 0.461 96 S N 3.493 119.188 115.700 -0.008 0.000 3.681 96 S HA 0.547 5.017 4.470 0.000 0.000 0.203 96 S C -0.717 173.855 174.600 -0.047 0.000 1.408 96 S CA -0.905 57.282 58.200 -0.021 0.000 0.942 96 S CB -0.963 62.223 63.200 -0.023 0.000 1.437 96 S HN 0.527 nan 8.310 nan 0.000 0.482 97 L N -1.923 119.269 121.223 -0.052 0.000 2.327 97 L HA 0.834 5.174 4.340 0.000 0.000 0.258 97 L C -0.548 176.251 176.870 -0.117 0.000 1.024 97 L CA -1.000 53.769 54.840 -0.119 0.000 0.825 97 L CB 0.698 42.684 42.059 -0.121 0.000 1.386 97 L HN 0.006 nan 8.230 nan 0.000 0.417 98 E N 0.308 120.385 120.200 -0.205 0.000 2.242 98 E HA 0.367 4.717 4.350 0.000 0.000 0.275 98 E C -1.758 174.905 176.600 0.105 0.000 1.002 98 E CA -0.239 56.123 56.400 -0.063 0.000 0.841 98 E CB 2.236 31.839 29.700 -0.162 0.000 1.109 98 E HN 0.701 nan 8.360 nan 0.000 0.394 99 Y N 1.668 121.999 120.300 0.052 0.000 2.406 99 Y HA 0.334 4.884 4.550 0.000 0.000 0.340 99 Y C -1.755 174.231 175.900 0.144 0.000 0.975 99 Y CA -0.812 57.329 58.100 0.068 0.000 1.056 99 Y CB 1.302 39.804 38.460 0.069 0.000 1.210 99 Y HN 0.525 nan 8.280 nan 0.000 0.448 100 Y N 5.937 125.848 120.300 -0.647 0.000 2.332 100 Y HA 0.598 5.148 4.550 0.000 0.000 0.326 100 Y C -0.334 175.087 175.900 -0.799 0.000 0.978 100 Y CA -1.107 56.632 58.100 -0.601 0.000 1.205 100 Y CB 1.049 39.005 38.460 -0.840 0.000 1.131 100 Y HN 0.901 nan 8.280 nan 0.000 0.462 101 G N 6.829 115.503 108.800 -0.211 0.000 2.332 101 G HA2 0.579 4.539 3.960 0.000 0.000 0.310 101 G HA3 0.579 4.539 3.960 0.000 0.000 0.310 101 G C -1.209 173.622 174.900 -0.116 0.000 1.123 101 G CA -0.631 44.332 45.100 -0.228 0.000 0.873 101 G HN 0.680 nan 8.290 nan 0.000 0.460 102 I N 1.371 121.771 120.570 -0.283 0.000 2.447 102 I HA 0.218 4.388 4.170 0.000 0.000 0.287 102 I C -0.255 175.707 176.117 -0.257 0.000 1.023 102 I CA -0.545 60.564 61.300 -0.319 0.000 1.083 102 I CB 2.587 40.212 38.000 -0.625 0.000 1.245 102 I HN 0.473 nan 8.210 nan 0.000 0.434 103 E N 5.976 126.090 120.200 -0.143 0.000 1.932 103 E HA 0.465 4.815 4.350 0.000 0.000 0.259 103 E C -0.390 176.092 176.600 -0.197 0.000 1.099 103 E CA -0.337 56.003 56.400 -0.101 0.000 0.970 103 E CB 0.907 30.623 29.700 0.026 0.000 1.143 103 E HN 0.631 nan 8.360 nan 0.000 0.441 104 A N 2.793 125.384 122.820 -0.382 0.000 2.340 104 A HA 0.429 4.749 4.320 0.000 0.000 0.331 104 A C -0.639 176.460 177.584 -0.809 0.000 1.140 104 A CA -0.917 50.660 52.037 -0.767 0.000 0.801 104 A CB 1.061 19.781 19.000 -0.466 0.000 1.234 104 A HN 0.270 nan 8.150 nan 0.000 0.469 105 D N 0.916 120.459 120.400 -1.428 0.000 2.168 105 D HA 0.338 4.978 4.640 0.000 0.000 0.246 105 D C -0.969 175.219 176.300 -0.188 0.000 1.050 105 D CA 0.089 53.727 54.000 -0.604 0.000 0.857 105 D CB 1.853 42.392 40.800 -0.435 0.000 1.169 105 D HN 0.525 nan 8.370 nan 0.000 0.453 106 D N 1.713 122.105 120.400 -0.014 0.000 2.943 106 D HA 0.045 4.686 4.640 0.000 0.000 0.249 106 D C -0.644 175.603 176.300 -0.088 0.000 1.231 106 D CA -0.554 53.505 54.000 0.099 0.000 0.979 106 D CB -0.324 40.553 40.800 0.128 0.000 1.053 106 D HN 0.302 nan 8.370 nan 0.000 0.504 107 N N 0.186 118.814 118.700 -0.120 0.000 2.312 107 N HA 0.333 5.073 4.740 0.000 0.000 0.296 107 N C -2.311 173.037 175.510 -0.269 0.000 1.193 107 N CA -1.453 51.532 53.050 -0.109 0.000 0.773 107 N CB 2.031 40.567 38.487 0.081 0.000 1.435 107 N HN -0.162 nan 8.380 nan 0.000 0.484 108 P HA 0.000 nan 4.420 nan 0.000 0.231 108 P C 0.208 177.186 177.300 -0.538 0.000 1.158 108 P CA 0.865 63.670 63.100 -0.492 0.000 0.763 108 P CB -0.116 31.258 31.700 -0.544 0.000 0.805 109 F N -2.280 117.666 119.950 -0.007 0.000 2.678 109 F HA 0.272 4.799 4.527 0.000 0.000 0.305 109 F C 1.064 176.931 175.800 0.112 0.000 1.090 109 F CA -0.674 57.352 58.000 0.044 0.000 1.272 109 F CB -0.250 38.770 39.000 0.033 0.000 1.060 109 F HN -0.229 nan 8.300 nan 0.000 0.576 110 F N 1.774 121.824 119.950 0.167 0.000 2.412 110 F HA 0.228 4.755 4.527 0.000 0.000 0.348 110 F C 0.505 176.437 175.800 0.221 0.000 1.102 110 F CA -1.006 57.113 58.000 0.198 0.000 1.196 110 F CB 0.439 39.576 39.000 0.229 0.000 1.144 110 F HN -0.208 nan 8.300 nan 0.000 0.541 111 D N 6.031 126.030 120.400 -0.669 0.000 2.517 111 D HA 0.052 4.692 4.640 0.000 0.000 0.220 111 D C 0.778 176.779 176.300 -0.497 0.000 1.158 111 D CA 0.071 53.802 54.000 -0.449 0.000 0.992 111 D CB 0.162 40.740 40.800 -0.370 0.000 1.058 111 D HN 0.617 nan 8.370 nan 0.000 0.516 112 L N 2.789 123.943 121.223 -0.115 0.000 2.313 112 L HA -0.046 4.294 4.340 0.000 0.000 0.214 112 L C 2.153 178.780 176.870 -0.404 0.000 1.119 112 L CA 1.247 56.097 54.840 0.017 0.000 0.809 112 L CB -0.570 41.471 42.059 -0.030 0.000 0.933 112 L HN 0.385 nan 8.230 nan 0.000 0.449 113 S N -1.710 113.456 115.700 -0.889 0.000 2.420 113 S HA -0.218 4.253 4.470 0.000 0.000 0.237 113 S C 2.023 176.124 174.600 -0.832 0.000 1.023 113 S CA 1.361 58.529 58.200 -1.721 0.000 0.991 113 S CB -1.420 61.225 63.200 -0.924 0.000 0.792 113 S HN 0.323 nan 8.310 nan 0.000 0.488 114 V N 0.158 119.813 119.914 -0.431 0.000 2.867 114 V HA -0.055 4.065 4.120 0.000 0.000 0.260 114 V C 1.343 177.237 176.094 -0.332 0.000 1.099 114 V CA 1.346 63.441 62.300 -0.342 0.000 1.122 114 V CB -0.827 30.767 31.823 -0.380 0.000 0.708 114 V HN 0.690 nan 8.190 nan 0.000 0.490 115 Y N -1.824 118.402 120.300 -0.122 0.000 2.449 115 Y HA 0.276 4.826 4.550 0.000 0.000 0.254 115 Y C 1.854 177.868 175.900 0.190 0.000 1.140 115 Y CA -0.157 57.967 58.100 0.039 0.000 1.272 115 Y CB -0.291 38.185 38.460 0.027 0.000 1.114 115 Y HN 0.214 nan 8.280 nan 0.000 0.525 116 F N -0.545 119.467 119.950 0.104 0.000 2.025 116 F HA -0.358 4.169 4.527 0.000 0.000 0.297 116 F C 2.268 178.111 175.800 0.071 0.000 1.132 116 F CA 0.938 58.974 58.000 0.060 0.000 1.191 116 F CB -0.530 38.485 39.000 0.025 0.000 0.963 116 F HN 0.147 nan 8.300 nan 0.000 0.481 117 L N 1.695 123.080 121.223 0.270 0.000 2.017 117 L HA -0.103 4.237 4.340 0.000 0.000 0.208 117 L C -0.576 176.397 176.870 0.172 0.000 1.073 117 L CA 2.025 56.966 54.840 0.170 0.000 0.745 117 L CB -1.973 40.150 42.059 0.108 0.000 0.894 117 L HN -0.139 nan 8.230 nan 0.000 0.432 118 P HA -0.113 nan 4.420 nan 0.000 0.220 118 P C 1.870 179.358 177.300 0.313 0.000 1.148 118 P CA 1.354 64.578 63.100 0.208 0.000 0.803 118 P CB 0.070 31.877 31.700 0.177 0.000 0.782 119 V N 0.622 120.715 119.914 0.298 0.000 2.488 119 V HA -0.104 4.016 4.120 0.000 0.000 0.246 119 V C 2.862 179.113 176.094 0.262 0.000 1.046 119 V CA 1.812 64.273 62.300 0.269 0.000 1.053 119 V CB -1.547 30.338 31.823 0.104 0.000 0.679 119 V HN 0.078 nan 8.190 nan 0.000 0.458 120 A N 0.325 123.292 122.820 0.245 0.000 1.902 120 A HA -0.227 4.093 4.320 0.000 0.000 0.217 120 A C 2.369 180.129 177.584 0.294 0.000 1.181 120 A CA 1.822 54.045 52.037 0.310 0.000 0.623 120 A CB -0.481 18.652 19.000 0.222 0.000 0.818 120 A HN 0.493 nan 8.150 nan 0.000 0.443 121 R N -2.339 118.296 120.500 0.225 0.000 2.096 121 R HA -0.140 4.200 4.340 0.000 0.000 0.235 121 R C 2.141 178.546 176.300 0.175 0.000 1.127 121 R CA 1.633 57.838 56.100 0.175 0.000 0.968 121 R CB -0.466 29.918 30.300 0.141 0.000 0.861 121 R HN 0.717 nan 8.270 nan 0.000 0.440 122 Y N 1.288 121.654 120.300 0.110 0.000 2.242 122 Y HA -0.157 4.394 4.550 0.000 0.000 0.291 122 Y C 1.977 177.878 175.900 0.001 0.000 1.137 122 Y CA 1.137 59.289 58.100 0.087 0.000 1.181 122 Y CB 0.062 38.653 38.460 0.218 0.000 0.989 122 Y HN -0.110 nan 8.280 nan 0.000 0.527 123 I N 0.636 121.283 120.570 0.128 0.000 2.113 123 I HA -0.298 3.872 4.170 0.000 0.000 0.238 123 I C 2.612 178.610 176.117 -0.198 0.000 1.070 123 I CA 1.679 62.880 61.300 -0.165 0.000 1.332 123 I CB -1.425 36.228 38.000 -0.578 0.000 1.044 123 I HN 0.267 nan 8.210 nan 0.000 0.402 124 R N 1.300 121.815 120.500 0.024 0.000 2.115 124 R HA -0.246 4.094 4.340 0.000 0.000 0.239 124 R C 2.302 178.591 176.300 -0.018 0.000 1.133 124 R CA 2.426 58.604 56.100 0.130 0.000 0.935 124 R CB -0.359 30.067 30.300 0.208 0.000 0.853 124 R HN 0.343 nan 8.270 nan 0.000 0.433 125 A N 0.581 123.355 122.820 -0.076 0.000 1.908 125 A HA -0.153 4.167 4.320 0.000 0.000 0.218 125 A C 2.406 179.847 177.584 -0.238 0.000 1.181 125 A CA 2.048 54.005 52.037 -0.133 0.000 0.627 125 A CB -0.802 18.109 19.000 -0.149 0.000 0.818 125 A HN 0.624 nan 8.150 nan 0.000 0.445 126 A N -0.428 122.130 122.820 -0.436 0.000 1.898 126 A HA 0.005 4.326 4.320 0.000 0.000 0.216 126 A C 2.086 179.434 177.584 -0.394 0.000 1.181 126 A CA 1.436 53.050 52.037 -0.704 0.000 0.620 126 A CB -0.554 17.759 19.000 -1.145 0.000 0.819 126 A HN 0.478 nan 8.150 nan 0.000 0.442 127 L N 0.656 121.742 121.223 -0.228 0.000 2.376 127 L HA -0.104 4.236 4.340 0.000 0.000 0.219 127 L C 2.704 179.555 176.870 -0.032 0.000 1.133 127 L CA 1.142 55.931 54.840 -0.084 0.000 0.816 127 L CB -0.327 41.731 42.059 -0.001 0.000 0.933 127 L HN 0.597 nan 8.230 nan 0.000 0.449 128 S N -1.130 114.543 115.700 -0.045 0.000 2.481 128 S HA 0.001 4.471 4.470 0.000 0.000 0.231 128 S C 0.884 175.476 174.600 -0.013 0.000 0.996 128 S CA -0.222 57.970 58.200 -0.013 0.000 0.942 128 S CB -0.518 62.675 63.200 -0.012 0.000 0.768 128 S HN 0.070 nan 8.310 nan 0.000 0.520 129 V N 3.892 123.790 119.914 -0.027 0.000 2.637 129 V HA 0.263 4.383 4.120 0.000 0.000 0.296 129 V C -2.271 173.833 176.094 0.017 0.000 1.046 129 V CA -1.755 60.548 62.300 0.005 0.000 1.066 129 V CB 0.389 32.234 31.823 0.038 0.000 0.968 129 V HN 0.242 nan 8.190 nan 0.000 0.483 130 P HA 0.087 nan 4.420 nan 0.000 0.261 130 P C -0.034 177.284 177.300 0.029 0.000 1.203 130 P CA 0.343 63.455 63.100 0.020 0.000 0.767 130 P CB 0.204 31.914 31.700 0.016 0.000 0.785 131 Q N 0.005 119.823 119.800 0.029 0.000 2.506 131 Q HA -0.130 4.210 4.340 0.000 0.000 0.268 131 Q C 0.531 176.567 176.000 0.059 0.000 1.002 131 Q CA 1.255 57.082 55.803 0.040 0.000 1.052 131 Q CB -2.571 26.188 28.738 0.035 0.000 1.383 131 Q HN 0.720 nan 8.270 nan 0.000 0.537 132 G N 0.962 109.794 108.800 0.053 0.000 2.356 132 G HA2 0.363 4.323 3.960 0.000 0.000 0.273 132 G HA3 0.363 4.323 3.960 0.000 0.000 0.273 132 G C -0.115 174.834 174.900 0.080 0.000 1.213 132 G CA -0.319 44.819 45.100 0.064 0.000 0.955 132 G HN -0.014 nan 8.290 nan 0.000 0.454 133 R N 1.609 122.191 120.500 0.137 0.000 2.310 133 R HA 0.466 4.806 4.340 0.000 0.000 0.324 133 R C -0.473 175.937 176.300 0.183 0.000 0.955 133 R CA -0.417 55.791 56.100 0.180 0.000 0.830 133 R CB 1.868 32.248 30.300 0.132 0.000 1.154 133 R HN 0.341 nan 8.270 nan 0.000 0.458 134 V N 4.665 124.701 119.914 0.204 0.000 2.483 134 V HA 0.473 4.593 4.120 0.000 0.000 0.295 134 V C -0.811 175.430 176.094 0.246 0.000 1.035 134 V CA -0.933 61.468 62.300 0.170 0.000 0.896 134 V CB 1.670 33.518 31.823 0.042 0.000 0.986 134 V HN 0.508 nan 8.190 nan 0.000 0.447 135 L N 6.398 127.724 121.223 0.171 0.000 2.343 135 L HA 0.676 5.016 4.340 0.000 0.000 0.278 135 L C -0.690 176.258 176.870 0.129 0.000 0.996 135 L CA -0.036 54.911 54.840 0.178 0.000 0.831 135 L CB 1.736 43.858 42.059 0.104 0.000 1.232 135 L HN 0.408 nan 8.230 nan 0.000 0.413 136 V N 5.669 125.646 119.914 0.106 0.000 2.328 136 V HA 0.453 4.573 4.120 0.000 0.000 0.278 136 V C -0.312 175.820 176.094 0.063 0.000 1.021 136 V CA -0.427 61.876 62.300 0.006 0.000 0.838 136 V CB 0.645 32.440 31.823 -0.045 0.000 0.999 136 V HN 0.993 nan 8.190 nan 0.000 0.447 137 H N 2.701 121.764 119.070 -0.012 0.000 2.710 137 H HA 0.847 5.403 4.556 0.000 0.000 0.361 137 H C -0.446 174.874 175.328 -0.013 0.000 1.175 137 H CA -0.678 55.380 56.048 0.016 0.000 1.206 137 H CB 1.673 31.464 29.762 0.048 0.000 1.750 137 H HN 0.615 nan 8.280 nan 0.000 0.553 138 C N 0.523 119.920 119.300 0.162 0.000 3.455 138 C HA 0.789 5.249 4.460 0.000 0.000 0.357 138 C C 1.961 177.077 174.990 0.209 0.000 3.109 138 C CA 0.252 59.317 59.018 0.079 0.000 1.483 138 C CB 0.721 28.494 27.740 0.055 0.000 3.542 138 C HN 1.051 nan 8.230 nan 0.000 0.511 139 A N 0.171 123.065 122.820 0.123 0.000 1.898 139 A HA 0.088 4.408 4.320 0.000 0.000 0.214 139 A C 1.561 179.219 177.584 0.123 0.000 1.183 139 A CA 1.600 53.708 52.037 0.118 0.000 0.622 139 A CB -0.228 18.818 19.000 0.078 0.000 0.824 139 A HN 0.696 nan 8.150 nan 0.000 0.444 140 M N -2.037 117.631 119.600 0.113 0.000 2.279 140 M HA 0.223 4.703 4.480 0.000 0.000 0.306 140 M C 1.108 177.475 176.300 0.113 0.000 0.965 140 M CA 0.662 56.027 55.300 0.109 0.000 1.038 140 M CB -0.112 32.537 32.600 0.081 0.000 1.636 140 M HN 0.738 nan 8.290 nan 0.000 0.574 141 G N 1.204 110.075 108.800 0.117 0.000 2.295 141 G HA2 -0.173 3.788 3.960 0.000 0.000 0.287 141 G HA3 -0.173 3.788 3.960 0.000 0.000 0.287 141 G C 0.512 175.463 174.900 0.086 0.000 1.055 141 G CA 0.459 45.625 45.100 0.109 0.000 0.922 141 G HN 0.350 nan 8.290 nan 0.000 0.503 142 V N -1.346 118.616 119.914 0.081 0.000 3.368 142 V HA 0.253 4.374 4.120 0.000 0.000 0.255 142 V C 1.816 177.967 176.094 0.094 0.000 1.466 142 V CA 1.725 64.071 62.300 0.077 0.000 1.095 142 V CB 0.841 32.705 31.823 0.069 0.000 0.899 142 V HN 0.552 nan 8.190 nan 0.000 0.440 143 S N -0.338 115.435 115.700 0.121 0.000 3.200 143 S HA 0.161 4.631 4.470 0.000 0.000 0.209 143 S C 1.882 176.588 174.600 0.176 0.000 0.869 143 S CA 0.321 58.646 58.200 0.208 0.000 0.820 143 S CB 0.153 63.518 63.200 0.275 0.000 0.834 143 S HN 0.311 nan 8.310 nan 0.000 0.622 144 R N 1.341 121.928 120.500 0.145 0.000 2.088 144 R HA -0.077 4.263 4.340 0.000 0.000 0.232 144 R C 2.772 178.990 176.300 -0.137 0.000 1.136 144 R CA 2.163 58.212 56.100 -0.086 0.000 0.926 144 R CB -0.691 29.579 30.300 -0.050 0.000 0.837 144 R HN 0.644 nan 8.270 nan 0.000 0.429 145 S N 0.703 116.355 115.700 -0.081 0.000 2.365 145 S HA -0.209 4.261 4.470 0.000 0.000 0.225 145 S C 2.258 176.823 174.600 -0.059 0.000 1.039 145 S CA 1.276 59.425 58.200 -0.085 0.000 1.033 145 S CB -0.564 62.615 63.200 -0.034 0.000 0.887 145 S HN 0.428 nan 8.310 nan 0.000 0.447 146 A N 1.801 124.612 122.820 -0.016 0.000 1.892 146 A HA -0.095 4.225 4.320 0.000 0.000 0.218 146 A C 2.479 180.032 177.584 -0.051 0.000 1.188 146 A CA 2.356 54.390 52.037 -0.005 0.000 0.631 146 A CB -1.848 17.173 19.000 0.034 0.000 0.822 146 A HN 0.605 nan 8.150 nan 0.000 0.447 147 T N 0.465 114.969 114.554 -0.083 0.000 2.720 147 T HA -0.110 4.240 4.350 0.000 0.000 0.268 147 T C 1.790 176.335 174.700 -0.258 0.000 1.037 147 T CA 1.519 63.523 62.100 -0.161 0.000 1.144 147 T CB -0.403 68.329 68.868 -0.228 0.000 0.864 147 T HN 0.388 nan 8.240 nan 0.000 0.444 148 L N 0.582 121.689 121.223 -0.193 0.000 2.083 148 L HA -0.083 4.257 4.340 0.000 0.000 0.209 148 L C 2.661 179.461 176.870 -0.117 0.000 1.083 148 L CA 0.848 55.589 54.840 -0.164 0.000 0.752 148 L CB -0.700 41.292 42.059 -0.111 0.000 0.899 148 L HN 0.152 nan 8.230 nan 0.000 0.433 149 V N 0.250 120.117 119.914 -0.079 0.000 2.295 149 V HA -0.291 3.829 4.120 0.000 0.000 0.246 149 V C 2.430 178.516 176.094 -0.014 0.000 1.049 149 V CA 1.685 63.980 62.300 -0.008 0.000 1.024 149 V CB -0.376 31.444 31.823 -0.005 0.000 0.648 149 V HN 0.332 nan 8.190 nan 0.000 0.447 150 L N 0.149 121.311 121.223 -0.102 0.000 2.012 150 L HA -0.206 4.134 4.340 0.000 0.000 0.210 150 L C 2.793 179.527 176.870 -0.226 0.000 1.073 150 L CA 1.789 56.539 54.840 -0.149 0.000 0.748 150 L CB -1.006 40.966 42.059 -0.145 0.000 0.891 150 L HN 0.368 nan 8.230 nan 0.000 0.431 151 A N 0.176 122.796 122.820 -0.335 0.000 1.917 151 A HA -0.297 4.023 4.320 0.000 0.000 0.219 151 A C 2.203 179.653 177.584 -0.223 0.000 1.182 151 A CA 2.000 53.785 52.037 -0.420 0.000 0.633 151 A CB -0.950 17.565 19.000 -0.808 0.000 0.819 151 A HN 0.468 nan 8.150 nan 0.000 0.448 152 F N 0.668 120.471 119.950 -0.246 0.000 2.102 152 F HA -0.148 4.379 4.527 0.000 0.000 0.298 152 F C 1.828 177.476 175.800 -0.253 0.000 1.105 152 F CA 1.827 59.711 58.000 -0.194 0.000 1.239 152 F CB -0.391 38.508 39.000 -0.167 0.000 0.991 152 F HN 0.140 nan 8.300 nan 0.000 0.474 153 L N -0.297 120.537 121.223 -0.649 0.000 2.083 153 L HA -0.236 4.104 4.340 0.000 0.000 0.209 153 L C 2.537 179.063 176.870 -0.573 0.000 1.083 153 L CA 1.565 55.911 54.840 -0.824 0.000 0.752 153 L CB -0.639 41.096 42.059 -0.539 0.000 0.899 153 L HN 0.287 nan 8.230 nan 0.000 0.433 154 M N -0.631 118.739 119.600 -0.383 0.000 2.099 154 M HA -0.173 4.307 4.480 0.000 0.000 0.262 154 M C 2.236 178.387 176.300 -0.249 0.000 1.067 154 M CA 1.833 56.973 55.300 -0.266 0.000 1.124 154 M CB -0.236 32.245 32.600 -0.199 0.000 1.353 154 M HN 0.151 nan 8.290 nan 0.000 0.410 155 I N -0.916 119.499 120.570 -0.258 0.000 2.277 155 I HA -0.224 3.946 4.170 0.000 0.000 0.243 155 I C 1.977 177.958 176.117 -0.227 0.000 1.094 155 I CA 0.838 62.027 61.300 -0.185 0.000 1.393 155 I CB -0.238 37.699 38.000 -0.106 0.000 1.078 155 I HN 0.357 nan 8.210 nan 0.000 0.417 156 C N -0.215 118.846 119.300 -0.399 0.000 2.780 156 C HA 0.109 4.569 4.460 0.000 0.000 0.267 156 C C 1.683 176.427 174.990 -0.410 0.000 1.266 156 C CA -0.009 58.782 59.018 -0.379 0.000 1.709 156 C CB -0.721 26.776 27.740 -0.405 0.000 1.975 156 C HN 0.357 nan 8.230 nan 0.000 0.582 157 E N 1.206 121.091 120.200 -0.525 0.000 2.685 157 E HA 0.122 4.472 4.350 0.000 0.000 0.208 157 E C 0.459 176.910 176.600 -0.249 0.000 0.996 157 E CA -0.167 55.994 56.400 -0.397 0.000 1.054 157 E CB -0.852 28.451 29.700 -0.662 0.000 1.075 157 E HN 0.430 nan 8.360 nan 0.000 0.460 158 N N 1.105 119.687 118.700 -0.198 0.000 2.698 158 N HA -0.247 4.493 4.740 0.000 0.000 0.258 158 N C -0.729 174.706 175.510 -0.124 0.000 0.978 158 N CA 0.405 53.379 53.050 -0.128 0.000 0.777 158 N CB -0.387 38.054 38.487 -0.077 0.000 0.907 158 N HN 0.267 nan 8.380 nan 0.000 0.543 159 M N 0.738 120.237 119.600 -0.168 0.000 2.578 159 M HA 0.241 4.722 4.480 0.000 0.000 0.321 159 M C 0.722 176.953 176.300 -0.115 0.000 1.182 159 M CA -0.625 54.590 55.300 -0.141 0.000 0.965 159 M CB 1.935 34.418 32.600 -0.195 0.000 1.694 159 M HN 0.239 nan 8.290 nan 0.000 0.461 160 T N -1.126 113.381 114.554 -0.079 0.000 2.902 160 T HA 0.350 4.700 4.350 0.000 0.000 0.280 160 T C 1.070 175.731 174.700 -0.064 0.000 0.992 160 T CA -0.908 61.156 62.100 -0.061 0.000 1.015 160 T CB 1.122 69.967 68.868 -0.037 0.000 1.044 160 T HN 0.738 nan 8.240 nan 0.000 0.520 161 L N 1.282 122.474 121.223 -0.052 0.000 1.990 161 L HA -0.147 4.193 4.340 0.000 0.000 0.213 161 L C 2.706 179.557 176.870 -0.033 0.000 1.072 161 L CA 1.719 56.530 54.840 -0.048 0.000 0.755 161 L CB -0.626 41.417 42.059 -0.027 0.000 0.889 161 L HN 0.688 nan 8.230 nan 0.000 0.432 162 V N 0.075 119.978 119.914 -0.019 0.000 2.324 162 V HA -0.334 3.786 4.120 0.000 0.000 0.250 162 V C 2.347 178.436 176.094 -0.009 0.000 1.060 162 V CA 2.285 64.580 62.300 -0.007 0.000 1.042 162 V CB -0.651 31.171 31.823 -0.002 0.000 0.650 162 V HN 0.541 nan 8.190 nan 0.000 0.450 163 E N 0.220 120.409 120.200 -0.019 0.000 2.107 163 E HA -0.114 4.237 4.350 0.000 0.000 0.191 163 E C 2.355 178.940 176.600 -0.025 0.000 0.982 163 E CA 1.111 57.502 56.400 -0.016 0.000 0.809 163 E CB -0.345 29.341 29.700 -0.024 0.000 0.756 163 E HN 0.609 nan 8.360 nan 0.000 0.459 164 A N 1.744 124.530 122.820 -0.057 0.000 1.865 164 A HA -0.197 4.123 4.320 0.000 0.000 0.217 164 A C 2.235 179.800 177.584 -0.032 0.000 1.191 164 A CA 1.240 53.229 52.037 -0.080 0.000 0.623 164 A CB -0.706 18.226 19.000 -0.114 0.000 0.826 164 A HN 0.127 nan 8.150 nan 0.000 0.444 165 I N -0.589 119.969 120.570 -0.019 0.000 2.179 165 I HA -0.336 3.834 4.170 0.000 0.000 0.242 165 I C 2.809 178.936 176.117 0.018 0.000 1.088 165 I CA 1.754 63.057 61.300 0.004 0.000 1.357 165 I CB -0.645 37.361 38.000 0.009 0.000 1.051 165 I HN 0.466 nan 8.210 nan 0.000 0.409 166 Q N 0.112 119.921 119.800 0.016 0.000 2.135 166 Q HA -0.180 4.161 4.340 0.000 0.000 0.204 166 Q C 2.199 178.221 176.000 0.036 0.000 0.981 166 Q CA 2.127 57.942 55.803 0.019 0.000 0.856 166 Q CB -0.273 28.475 28.738 0.016 0.000 0.902 166 Q HN 0.527 nan 8.270 nan 0.000 0.425 167 T N 0.267 114.860 114.554 0.065 0.000 2.701 167 T HA -0.099 4.251 4.350 0.000 0.000 0.263 167 T C 2.043 176.859 174.700 0.193 0.000 1.040 167 T CA 1.355 63.540 62.100 0.142 0.000 1.147 167 T CB -0.221 68.748 68.868 0.168 0.000 0.865 167 T HN 0.049 nan 8.240 nan 0.000 0.426 168 V N 2.745 122.740 119.914 0.136 0.000 2.323 168 V HA -0.191 3.929 4.120 0.000 0.000 0.244 168 V C 2.716 178.881 176.094 0.118 0.000 1.041 168 V CA 1.918 64.308 62.300 0.151 0.000 1.025 168 V CB -0.966 30.907 31.823 0.083 0.000 0.656 168 V HN 0.647 nan 8.190 nan 0.000 0.451 169 Q N 1.048 120.881 119.800 0.055 0.000 2.439 169 Q HA -0.071 4.269 4.340 0.000 0.000 0.211 169 Q C 1.924 177.905 176.000 -0.030 0.000 0.978 169 Q CA 1.516 57.330 55.803 0.017 0.000 0.897 169 Q CB -0.430 28.310 28.738 0.003 0.000 0.956 169 Q HN 0.545 nan 8.270 nan 0.000 0.483 170 A N 0.624 123.401 122.820 -0.072 0.000 2.066 170 A HA -0.102 4.218 4.320 0.000 0.000 0.218 170 A C 0.785 178.122 177.584 -0.412 0.000 1.157 170 A CA 1.248 53.132 52.037 -0.254 0.000 0.670 170 A CB -0.345 18.448 19.000 -0.346 0.000 0.804 170 A HN 0.594 nan 8.150 nan 0.000 0.453 171 H N -2.545 116.532 119.070 0.012 0.000 3.046 171 H HA 0.401 4.958 4.556 0.000 0.000 0.262 171 H C 0.481 175.815 175.328 0.010 0.000 1.044 171 H CA 0.222 56.275 56.048 0.007 0.000 1.209 171 H CB 0.635 30.401 29.762 0.007 0.000 1.507 171 H HN 0.345 nan 8.280 nan 0.000 0.507 172 R N 0.564 121.122 120.500 0.096 0.000 2.644 172 R HA 0.171 4.511 4.340 0.000 0.000 0.257 172 R C -1.713 174.607 176.300 0.034 0.000 1.082 172 R CA -0.662 55.477 56.100 0.065 0.000 0.927 172 R CB 1.138 31.492 30.300 0.089 0.000 1.258 172 R HN 0.176 nan 8.270 nan 0.000 0.459 173 N N 4.469 123.177 118.700 0.014 0.000 2.406 173 N HA 0.195 4.935 4.740 0.000 0.000 0.265 173 N C -0.224 175.299 175.510 0.021 0.000 1.203 173 N CA -0.004 53.045 53.050 -0.001 0.000 0.945 173 N CB 0.471 38.945 38.487 -0.022 0.000 1.165 173 N HN 0.294 nan 8.380 nan 0.000 0.485 174 I N -0.859 119.728 120.570 0.028 0.000 2.603 174 I HA 0.650 4.820 4.170 0.000 0.000 0.300 174 I C -0.604 175.544 176.117 0.052 0.000 1.017 174 I CA -0.945 60.382 61.300 0.045 0.000 1.098 174 I CB 2.025 40.053 38.000 0.047 0.000 1.279 174 I HN 0.384 nan 8.210 nan 0.000 0.437 175 C N 6.547 125.889 119.300 0.070 0.000 3.319 175 C HA 0.417 4.877 4.460 0.000 0.000 0.258 175 C C -2.578 172.477 174.990 0.108 0.000 1.068 175 C CA -0.914 58.153 59.018 0.080 0.000 1.193 175 C CB -0.040 27.742 27.740 0.071 0.000 1.770 175 C HN 0.761 nan 8.230 nan 0.000 0.604 176 P HA 0.118 nan 4.420 nan 0.000 0.270 176 P C -0.102 177.294 177.300 0.160 0.000 1.223 176 P CA 0.391 63.642 63.100 0.252 0.000 0.785 176 P CB 0.709 32.584 31.700 0.291 0.000 0.923 177 N N 0.311 119.051 118.700 0.066 0.000 2.307 177 N HA -0.053 4.687 4.740 0.000 0.000 0.230 177 N C 1.647 177.110 175.510 -0.078 0.000 1.297 177 N CA 0.257 53.209 53.050 -0.163 0.000 0.884 177 N CB -0.076 38.071 38.487 -0.567 0.000 1.115 177 N HN 0.453 nan 8.380 nan 0.000 0.436 178 S N -0.349 115.289 115.700 -0.102 0.000 2.399 178 S HA -0.113 4.357 4.470 0.000 0.000 0.231 178 S C 1.891 176.441 174.600 -0.083 0.000 1.022 178 S CA 0.992 59.153 58.200 -0.066 0.000 0.983 178 S CB -0.780 62.371 63.200 -0.082 0.000 0.803 178 S HN 0.719 nan 8.310 nan 0.000 0.480 179 G N 0.899 109.581 108.800 -0.197 0.000 2.421 179 G HA2 -0.065 3.895 3.960 0.000 0.000 0.216 179 G HA3 -0.065 3.895 3.960 0.000 0.000 0.216 179 G C 1.217 176.153 174.900 0.060 0.000 1.171 179 G CA 0.618 45.604 45.100 -0.190 0.000 0.775 179 G HN 0.587 nan 8.290 nan 0.000 0.543 180 F N 0.283 120.254 119.950 0.035 0.000 2.186 180 F HA 0.046 4.573 4.527 0.000 0.000 0.299 180 F C 2.614 178.474 175.800 0.101 0.000 1.090 180 F CA -0.008 58.057 58.000 0.108 0.000 1.307 180 F CB -0.086 38.983 39.000 0.116 0.000 1.019 180 F HN 0.050 nan 8.300 nan 0.000 0.489 181 L N -0.159 121.204 121.223 0.233 0.000 2.056 181 L HA -0.214 4.126 4.340 0.000 0.000 0.207 181 L C 2.581 179.518 176.870 0.112 0.000 1.078 181 L CA 0.994 55.916 54.840 0.138 0.000 0.749 181 L CB -0.503 41.605 42.059 0.081 0.000 0.901 181 L HN 0.036 nan 8.230 nan 0.000 0.433 182 R N 0.535 121.087 120.500 0.087 0.000 2.096 182 R HA -0.178 4.162 4.340 0.000 0.000 0.235 182 R C 2.168 178.528 176.300 0.100 0.000 1.127 182 R CA 1.637 57.774 56.100 0.062 0.000 0.968 182 R CB -0.398 29.913 30.300 0.017 0.000 0.861 182 R HN 0.412 nan 8.270 nan 0.000 0.440 183 Q N -0.388 119.511 119.800 0.164 0.000 2.079 183 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 183 Q C 2.122 178.304 176.000 0.303 0.000 0.974 183 Q CA 1.566 57.498 55.803 0.216 0.000 0.840 183 Q CB -0.097 28.799 28.738 0.262 0.000 0.898 183 Q HN 0.335 nan 8.270 nan 0.000 0.430 184 L N 0.385 121.767 121.223 0.265 0.000 2.217 184 L HA -0.177 4.163 4.340 0.000 0.000 0.211 184 L C 2.536 179.455 176.870 0.082 0.000 1.107 184 L CA 0.836 55.756 54.840 0.134 0.000 0.783 184 L CB -0.226 41.847 42.059 0.023 0.000 0.919 184 L HN 0.326 nan 8.230 nan 0.000 0.442 185 Q N -0.221 119.630 119.800 0.084 0.000 2.079 185 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 185 Q C 2.257 178.287 176.000 0.051 0.000 0.974 185 Q CA 1.504 57.338 55.803 0.051 0.000 0.840 185 Q CB 0.159 28.925 28.738 0.045 0.000 0.898 185 Q HN 0.325 nan 8.270 nan 0.000 0.430 186 V N 0.884 120.842 119.914 0.072 0.000 2.307 186 V HA -0.257 3.863 4.120 0.000 0.000 0.245 186 V C 2.264 178.397 176.094 0.066 0.000 1.045 186 V CA 1.470 63.806 62.300 0.061 0.000 1.024 186 V CB -0.605 31.256 31.823 0.063 0.000 0.651 186 V HN 0.401 nan 8.190 nan 0.000 0.449 187 L N 0.700 121.987 121.223 0.107 0.000 2.012 187 L HA -0.225 4.116 4.340 0.000 0.000 0.210 187 L C 2.121 179.011 176.870 0.034 0.000 1.073 187 L CA 2.560 57.459 54.840 0.097 0.000 0.748 187 L CB -0.886 41.259 42.059 0.143 0.000 0.891 187 L HN 0.428 nan 8.230 nan 0.000 0.431 188 D N -1.039 119.371 120.400 0.017 0.000 2.104 188 D HA -0.255 4.385 4.640 0.000 0.000 0.194 188 D C 2.012 178.312 176.300 -0.000 0.000 0.994 188 D CA 1.556 55.552 54.000 -0.007 0.000 0.830 188 D CB -0.126 40.669 40.800 -0.008 0.000 0.959 188 D HN 0.438 nan 8.370 nan 0.000 0.452 189 N N -0.001 118.705 118.700 0.011 0.000 2.025 189 N HA -0.175 4.565 4.740 0.000 0.000 0.194 189 N C 1.846 177.360 175.510 0.007 0.000 1.044 189 N CA 1.317 54.373 53.050 0.009 0.000 0.851 189 N CB -0.106 38.389 38.487 0.014 0.000 1.036 189 N HN 0.046 nan 8.380 nan 0.000 0.422 190 R N 0.147 120.656 120.500 0.014 0.000 2.091 190 R HA -0.095 4.245 4.340 0.000 0.000 0.238 190 R C 2.144 178.446 176.300 0.004 0.000 1.136 190 R CA 1.295 57.402 56.100 0.012 0.000 0.959 190 R CB -0.421 29.892 30.300 0.022 0.000 0.856 190 R HN 0.319 nan 8.270 nan 0.000 0.437 191 L N -0.274 120.949 121.223 -0.001 0.000 2.131 191 L HA -0.080 4.260 4.340 0.000 0.000 0.210 191 L C 1.751 178.611 176.870 -0.017 0.000 1.092 191 L CA 1.011 55.842 54.840 -0.014 0.000 0.759 191 L CB -0.510 41.531 42.059 -0.030 0.000 0.903 191 L HN 0.331 nan 8.230 nan 0.000 0.435 192 G N 0.225 109.017 108.800 -0.014 0.000 3.263 192 G HA2 0.154 4.114 3.960 0.000 0.000 0.246 192 G HA3 0.154 4.114 3.960 0.000 0.000 0.246 192 G C 0.307 175.202 174.900 -0.010 0.000 0.982 192 G CA -0.360 44.732 45.100 -0.013 0.000 1.897 192 G HN 0.180 nan 8.290 nan 0.000 0.624 193 R N 0.000 120.494 120.500 -0.010 0.000 2.786 193 R HA 0.000 4.340 4.340 0.000 0.000 0.208 193 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 193 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 193 R HN 0.000 nan 8.270 nan 0.000 0.535