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 1xgw_1_A DATA FIRST_RESID 29 DATA SEQUENCE VVMNYSEIES KVREATNDDP WGPSGQLMGE IAKATFMYEQ FPELMNMLWS DATA SEQUENCE RMLKDNKKNW RRVYKSLLLL AYLIRNGSER VVTSAREHIY DLRSLENYHF DATA SEQUENCE VDEHGKDQGI NIRQKVKELV EFAQDDDRLR EERKKA 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.090 176.094 -0.006 0.000 1.182 29 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 29 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 30 V N 8.283 128.188 119.914 -0.015 0.000 2.617 30 V HA 0.324 4.439 4.120 -0.010 0.000 0.304 30 V C 0.306 176.372 176.094 -0.048 0.000 1.040 30 V CA 0.832 63.118 62.300 -0.024 0.000 1.149 30 V CB 0.958 32.764 31.823 -0.027 0.000 0.914 30 V HN 0.821 nan 8.190 nan 0.000 0.487 31 M N 6.637 126.206 119.600 -0.051 0.000 2.053 31 M HA 0.425 4.899 4.480 -0.010 0.000 0.297 31 M C -0.515 175.646 176.300 -0.232 0.000 0.921 31 M CA -0.147 55.076 55.300 -0.129 0.000 0.918 31 M CB 1.072 33.682 32.600 0.017 0.000 1.499 31 M HN 0.654 nan 8.290 nan 0.000 0.422 32 N N 3.344 121.825 118.700 -0.366 0.000 2.482 32 N HA 0.336 5.071 4.740 -0.010 0.000 0.242 32 N C -1.562 173.670 175.510 -0.463 0.000 1.100 32 N CA 0.024 52.900 53.050 -0.290 0.000 0.946 32 N CB 0.443 38.817 38.487 -0.188 0.000 1.227 32 N HN 0.441 nan 8.380 nan 0.000 0.508 33 Y N -0.182 120.111 120.300 -0.011 0.000 2.602 33 Y HA 0.400 4.931 4.550 -0.032 0.000 0.330 33 Y C 1.113 177.006 175.900 -0.012 0.000 1.114 33 Y CA -1.268 56.824 58.100 -0.013 0.000 1.182 33 Y CB 1.095 39.544 38.460 -0.018 0.000 1.305 33 Y HN 0.344 nan 8.280 nan 0.000 0.502 34 S N -0.325 115.488 115.700 0.187 0.000 2.596 34 S HA 0.032 4.496 4.470 -0.010 0.000 0.260 34 S C 0.826 175.466 174.600 0.066 0.000 1.336 34 S CA -0.294 57.960 58.200 0.090 0.000 0.993 34 S CB 0.833 64.075 63.200 0.069 0.000 0.923 34 S HN 0.839 nan 8.310 nan 0.000 0.567 35 E N -0.293 119.929 120.200 0.038 0.000 2.058 35 E HA -0.148 4.196 4.350 -0.010 0.000 0.194 35 E C 1.759 178.365 176.600 0.010 0.000 0.997 35 E CA 1.287 57.700 56.400 0.023 0.000 0.801 35 E CB -0.244 29.465 29.700 0.016 0.000 0.746 35 E HN 0.682 nan 8.360 nan 0.000 0.450 36 I N 1.571 122.144 120.570 0.005 0.000 2.353 36 I HA -0.189 3.975 4.170 -0.010 0.000 0.248 36 I C 1.750 177.844 176.117 -0.038 0.000 1.119 36 I CA 1.430 62.721 61.300 -0.015 0.000 1.417 36 I CB -0.069 37.923 38.000 -0.013 0.000 1.078 36 I HN 0.038 nan 8.210 nan 0.000 0.421 37 E N -0.301 119.881 120.200 -0.030 0.000 2.110 37 E HA -0.172 4.172 4.350 -0.010 0.000 0.193 37 E C 2.207 178.768 176.600 -0.066 0.000 0.988 37 E CA 1.501 57.858 56.400 -0.072 0.000 0.804 37 E CB -0.110 29.558 29.700 -0.055 0.000 0.745 37 E HN 0.439 nan 8.360 nan 0.000 0.458 38 S N 0.593 116.291 115.700 -0.005 0.000 2.406 38 S HA -0.067 4.397 4.470 -0.010 0.000 0.228 38 S C 1.670 176.253 174.600 -0.029 0.000 1.020 38 S CA 0.691 58.893 58.200 0.003 0.000 0.965 38 S CB 0.028 63.249 63.200 0.035 0.000 0.798 38 S HN 0.180 nan 8.310 nan 0.000 0.488 39 K N 0.890 121.269 120.400 -0.035 0.000 2.057 39 K HA -0.005 4.309 4.320 -0.010 0.000 0.206 39 K C 2.035 178.591 176.600 -0.074 0.000 1.050 39 K CA 0.997 57.257 56.287 -0.047 0.000 0.935 39 K CB -0.400 32.078 32.500 -0.037 0.000 0.715 39 K HN 0.181 nan 8.250 nan 0.000 0.439 40 V N 2.212 122.070 119.914 -0.092 0.000 2.287 40 V HA -0.277 3.837 4.120 -0.010 0.000 0.248 40 V C 2.339 178.355 176.094 -0.131 0.000 1.053 40 V CA 1.701 63.926 62.300 -0.125 0.000 1.027 40 V CB -0.554 31.178 31.823 -0.151 0.000 0.646 40 V HN 0.324 nan 8.190 nan 0.000 0.447 41 R N 0.053 120.480 120.500 -0.121 0.000 2.083 41 R HA -0.244 4.090 4.340 -0.010 0.000 0.237 41 R C 2.278 178.516 176.300 -0.104 0.000 1.137 41 R CA 1.896 57.928 56.100 -0.114 0.000 0.951 41 R CB -0.699 29.548 30.300 -0.088 0.000 0.851 41 R HN 0.638 nan 8.270 nan 0.000 0.434 42 E N 0.953 121.103 120.200 -0.083 0.000 2.070 42 E HA -0.207 4.137 4.350 -0.010 0.000 0.197 42 E C 1.943 178.481 176.600 -0.102 0.000 1.004 42 E CA 1.454 57.808 56.400 -0.077 0.000 0.805 42 E CB -0.066 29.603 29.700 -0.052 0.000 0.744 42 E HN 0.389 nan 8.360 nan 0.000 0.451 43 A N 0.176 122.929 122.820 -0.112 0.000 2.070 43 A HA -0.109 4.205 4.320 -0.010 0.000 0.220 43 A C 1.984 179.470 177.584 -0.164 0.000 1.159 43 A CA 1.742 53.699 52.037 -0.133 0.000 0.656 43 A CB -0.398 18.520 19.000 -0.136 0.000 0.800 43 A HN 0.407 nan 8.150 nan 0.000 0.453 44 T N -1.068 113.386 114.554 -0.167 0.000 3.248 44 T HA 0.237 4.581 4.350 -0.010 0.000 0.271 44 T C 0.167 174.746 174.700 -0.201 0.000 1.005 44 T CA -0.257 61.730 62.100 -0.189 0.000 0.902 44 T CB -0.975 67.786 68.868 -0.178 0.000 1.102 44 T HN 0.544 nan 8.240 nan 0.000 0.548 45 N N 0.755 119.330 118.700 -0.208 0.000 2.381 45 N HA 0.102 4.836 4.740 -0.010 0.000 0.254 45 N C 0.203 175.527 175.510 -0.310 0.000 1.264 45 N CA -0.595 52.322 53.050 -0.222 0.000 0.942 45 N CB 0.381 38.755 38.487 -0.189 0.000 1.190 45 N HN -0.031 nan 8.380 nan 0.000 0.495 46 D N -1.222 118.995 120.400 -0.304 0.000 2.363 46 D HA -0.033 4.601 4.640 -0.010 0.000 0.226 46 D C -0.612 175.405 176.300 -0.472 0.000 1.020 46 D CA 0.537 54.316 54.000 -0.368 0.000 0.892 46 D CB -0.327 40.312 40.800 -0.267 0.000 0.900 46 D HN 0.543 nan 8.370 nan 0.000 0.531 47 D N 2.063 122.098 120.400 -0.607 0.000 2.389 47 D HA 0.035 4.670 4.640 -0.010 0.000 0.247 47 D C -1.617 174.077 176.300 -1.011 0.000 1.128 47 D CA -1.309 52.082 54.000 -1.015 0.000 0.884 47 D CB 1.247 41.093 40.800 -1.591 0.000 1.194 47 D HN 0.063 nan 8.370 nan 0.000 0.441 48 P HA 0.060 nan 4.420 nan 0.000 0.269 48 P C -0.906 176.410 177.300 0.027 0.000 1.601 48 P CA -0.197 62.739 63.100 -0.272 0.000 0.831 48 P CB -0.989 30.709 31.700 -0.003 0.000 1.688 49 W N -1.629 119.636 121.300 -0.059 0.000 3.036 49 W HA 0.655 5.317 4.660 0.004 0.000 0.337 49 W C 0.033 176.519 176.519 -0.054 0.000 1.055 49 W CA -1.404 55.918 57.345 -0.038 0.000 1.248 49 W CB 0.029 29.469 29.460 -0.033 0.000 1.335 49 W HN -0.067 nan 8.180 nan 0.000 0.446 50 G N 3.627 112.467 108.800 0.067 0.000 2.771 50 G HA2 0.329 4.283 3.960 -0.010 0.000 0.242 50 G HA3 0.329 4.283 3.960 -0.010 0.000 0.242 50 G C -2.009 172.882 174.900 -0.015 0.000 1.233 50 G CA -0.845 44.242 45.100 -0.022 0.000 0.858 50 G HN 0.480 nan 8.290 nan 0.000 0.591 51 P HA 0.153 nan 4.420 nan 0.000 0.271 51 P C 0.361 177.615 177.300 -0.076 0.000 1.218 51 P CA -0.280 62.770 63.100 -0.083 0.000 0.780 51 P CB 0.946 32.560 31.700 -0.143 0.000 0.901 52 S N 0.926 116.597 115.700 -0.048 0.000 2.579 52 S HA 0.173 4.637 4.470 -0.010 0.000 0.275 52 S C 1.859 176.367 174.600 -0.153 0.000 1.345 52 S CA 0.063 58.227 58.200 -0.060 0.000 1.031 52 S CB 0.066 63.249 63.200 -0.028 0.000 0.892 52 S HN 0.617 nan 8.310 nan 0.000 0.529 53 G N 0.206 108.922 108.800 -0.140 0.000 2.479 53 G HA2 -0.224 3.730 3.960 -0.010 0.000 0.220 53 G HA3 -0.224 3.730 3.960 -0.010 0.000 0.220 53 G C 1.274 176.073 174.900 -0.168 0.000 1.115 53 G CA 0.826 45.811 45.100 -0.192 0.000 0.757 53 G HN 0.807 nan 8.290 nan 0.000 0.560 54 Q N -0.599 119.140 119.800 -0.102 0.000 2.062 54 Q HA 0.000 4.335 4.340 -0.010 0.000 0.196 54 Q C 2.461 178.415 176.000 -0.078 0.000 0.967 54 Q CA 0.898 56.663 55.803 -0.064 0.000 0.832 54 Q CB -0.186 28.530 28.738 -0.037 0.000 0.899 54 Q HN 0.414 nan 8.270 nan 0.000 0.442 55 L N 0.748 121.912 121.223 -0.098 0.000 2.027 55 L HA -0.117 4.217 4.340 -0.010 0.000 0.206 55 L C 2.309 179.102 176.870 -0.130 0.000 1.074 55 L CA 1.652 56.438 54.840 -0.091 0.000 0.745 55 L CB -0.503 41.507 42.059 -0.082 0.000 0.898 55 L HN 0.261 nan 8.230 nan 0.000 0.433 56 M N -0.919 118.531 119.600 -0.250 0.000 2.106 56 M HA -0.172 4.302 4.480 -0.010 0.000 0.259 56 M C 2.171 178.349 176.300 -0.202 0.000 1.068 56 M CA 1.791 56.857 55.300 -0.390 0.000 1.100 56 M CB -1.279 30.753 32.600 -0.947 0.000 1.351 56 M HN 0.481 nan 8.290 nan 0.000 0.404 57 G N 0.740 109.452 108.800 -0.146 0.000 2.440 57 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.218 57 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.218 57 G C 1.338 176.306 174.900 0.112 0.000 1.154 57 G CA 1.231 46.400 45.100 0.116 0.000 0.767 57 G HN 0.698 nan 8.290 nan 0.000 0.552 58 E N -0.047 120.178 120.200 0.041 0.000 2.299 58 E HA 0.071 4.415 4.350 -0.010 0.000 0.193 58 E C 2.239 178.869 176.600 0.050 0.000 0.998 58 E CA 0.065 56.491 56.400 0.043 0.000 0.851 58 E CB -0.195 29.513 29.700 0.014 0.000 0.795 58 E HN 0.491 nan 8.360 nan 0.000 0.492 59 I N 1.642 122.235 120.570 0.037 0.000 2.406 59 I HA -0.128 4.036 4.170 -0.010 0.000 0.249 59 I C 2.687 178.861 176.117 0.095 0.000 1.122 59 I CA 0.893 62.214 61.300 0.035 0.000 1.431 59 I CB -0.245 37.747 38.000 -0.014 0.000 1.087 59 I HN 0.181 nan 8.210 nan 0.000 0.424 60 A N 2.021 124.941 122.820 0.167 0.000 1.908 60 A HA -0.284 4.030 4.320 -0.010 0.000 0.218 60 A C 2.213 179.971 177.584 0.290 0.000 1.181 60 A CA 2.465 54.641 52.037 0.231 0.000 0.627 60 A CB -0.520 18.687 19.000 0.344 0.000 0.818 60 A HN 0.508 nan 8.150 nan 0.000 0.445 61 K N 0.095 120.648 120.400 0.255 0.000 2.103 61 K HA 0.275 4.590 4.320 -0.010 0.000 0.204 61 K C 1.769 178.528 176.600 0.265 0.000 1.052 61 K CA 1.438 57.899 56.287 0.291 0.000 0.945 61 K CB -0.794 31.782 32.500 0.126 0.000 0.722 61 K HN 0.244 nan 8.250 nan 0.000 0.443 62 A N 1.407 124.316 122.820 0.148 0.000 2.067 62 A HA -0.131 4.184 4.320 -0.010 0.000 0.219 62 A C 2.259 179.903 177.584 0.100 0.000 1.158 62 A CA 1.797 53.890 52.037 0.093 0.000 0.661 62 A CB -1.394 17.638 19.000 0.053 0.000 0.801 62 A HN 0.627 nan 8.150 nan 0.000 0.452 63 T N -3.307 111.315 114.554 0.113 0.000 2.881 63 T HA -0.104 4.240 4.350 -0.010 0.000 0.270 63 T C 1.363 176.027 174.700 -0.060 0.000 1.068 63 T CA 1.278 63.458 62.100 0.134 0.000 1.131 63 T CB -0.632 68.275 68.868 0.065 0.000 0.871 63 T HN 0.313 nan 8.240 nan 0.000 0.479 64 F N 0.762 120.685 119.950 -0.044 0.000 2.661 64 F HA 0.438 4.959 4.527 -0.010 0.000 0.298 64 F C 1.364 176.692 175.800 -0.787 0.000 1.137 64 F CA 0.032 57.862 58.000 -0.283 0.000 1.454 64 F CB -0.486 38.426 39.000 -0.146 0.000 1.103 64 F HN 0.123 nan 8.300 nan 0.000 0.577 65 M N -0.044 119.380 119.600 -0.293 0.000 2.319 65 M HA 0.099 4.574 4.480 -0.010 0.000 0.343 65 M C 0.303 176.479 176.300 -0.207 0.000 1.364 65 M CA -0.124 54.996 55.300 -0.300 0.000 1.292 65 M CB 0.200 32.755 32.600 -0.075 0.000 1.432 65 M HN 0.180 nan 8.290 nan 0.000 0.448 66 Y N 0.336 120.699 120.300 0.105 0.000 2.352 66 Y HA -0.216 4.329 4.550 -0.010 0.000 0.292 66 Y C 1.681 177.653 175.900 0.119 0.000 1.136 66 Y CA 0.549 58.711 58.100 0.104 0.000 1.227 66 Y CB -0.260 38.228 38.460 0.047 0.000 0.991 66 Y HN 0.612 nan 8.280 nan 0.000 0.545 67 E N 0.755 121.060 120.200 0.176 0.000 2.265 67 E HA -0.223 4.121 4.350 -0.010 0.000 0.196 67 E C 1.445 178.116 176.600 0.118 0.000 0.996 67 E CA 1.512 57.989 56.400 0.130 0.000 0.832 67 E CB -0.360 29.389 29.700 0.082 0.000 0.756 67 E HN 0.721 nan 8.360 nan 0.000 0.491 68 Q N -1.071 118.801 119.800 0.121 0.000 2.164 68 Q HA 0.179 4.513 4.340 -0.010 0.000 0.226 68 Q C 1.351 177.413 176.000 0.103 0.000 0.813 68 Q CA -0.344 55.512 55.803 0.088 0.000 0.978 68 Q CB -0.320 28.447 28.738 0.048 0.000 1.149 68 Q HN 0.252 nan 8.270 nan 0.000 0.489 69 F N 3.681 123.667 119.950 0.060 0.000 2.095 69 F HA -0.026 4.498 4.527 -0.005 0.000 0.298 69 F C -0.980 174.854 175.800 0.056 0.000 1.104 69 F CA 1.583 59.621 58.000 0.064 0.000 1.232 69 F CB -0.785 38.295 39.000 0.134 0.000 0.987 69 F HN 0.039 nan 8.300 nan 0.000 0.475 70 P HA -0.231 nan 4.420 nan 0.000 0.215 70 P C 1.278 178.493 177.300 -0.142 0.000 1.157 70 P CA 2.417 65.475 63.100 -0.069 0.000 0.868 70 P CB -0.391 31.367 31.700 0.096 0.000 0.788 71 E N -0.206 119.948 120.200 -0.077 0.000 2.208 71 E HA -0.123 4.221 4.350 -0.010 0.000 0.193 71 E C 2.064 178.582 176.600 -0.136 0.000 0.988 71 E CA 0.557 56.911 56.400 -0.076 0.000 0.828 71 E CB -1.075 28.613 29.700 -0.020 0.000 0.763 71 E HN 0.205 nan 8.360 nan 0.000 0.478 72 L N -0.039 121.078 121.223 -0.178 0.000 1.994 72 L HA -0.165 4.169 4.340 -0.010 0.000 0.208 72 L C 2.638 179.325 176.870 -0.305 0.000 1.071 72 L CA 1.409 56.120 54.840 -0.215 0.000 0.745 72 L CB -0.132 41.810 42.059 -0.196 0.000 0.892 72 L HN 0.228 nan 8.230 nan 0.000 0.431 73 M N 0.356 119.673 119.600 -0.470 0.000 2.132 73 M HA -0.206 4.269 4.480 -0.010 0.000 0.263 73 M C 1.800 177.973 176.300 -0.211 0.000 1.065 73 M CA 1.974 56.992 55.300 -0.469 0.000 1.122 73 M CB -0.740 31.431 32.600 -0.714 0.000 1.365 73 M HN 0.266 nan 8.290 nan 0.000 0.411 74 N N -1.152 117.479 118.700 -0.116 0.000 2.309 74 N HA -0.163 4.572 4.740 -0.010 0.000 0.182 74 N C 1.472 176.951 175.510 -0.051 0.000 1.018 74 N CA 1.278 54.327 53.050 -0.002 0.000 0.876 74 N CB -0.184 38.288 38.487 -0.024 0.000 0.972 74 N HN 0.272 nan 8.380 nan 0.000 0.434 75 M N 0.742 120.259 119.600 -0.138 0.000 2.200 75 M HA 0.040 4.515 4.480 -0.010 0.000 0.265 75 M C 1.660 177.856 176.300 -0.173 0.000 1.066 75 M CA 1.162 56.355 55.300 -0.179 0.000 1.127 75 M CB -0.243 32.222 32.600 -0.226 0.000 1.379 75 M HN 0.166 nan 8.290 nan 0.000 0.420 76 L N -1.230 119.859 121.223 -0.223 0.000 2.017 76 L HA -0.236 4.098 4.340 -0.010 0.000 0.208 76 L C 2.028 178.749 176.870 -0.248 0.000 1.073 76 L CA 1.886 56.547 54.840 -0.298 0.000 0.745 76 L CB -0.506 41.280 42.059 -0.456 0.000 0.894 76 L HN 0.461 nan 8.230 nan 0.000 0.432 77 W N -0.078 121.133 121.300 -0.149 0.000 2.358 77 W HA -0.233 4.421 4.660 -0.010 0.000 0.303 77 W C 2.994 179.448 176.519 -0.109 0.000 1.208 77 W CA 1.214 58.480 57.345 -0.131 0.000 1.274 77 W CB -0.322 29.036 29.460 -0.170 0.000 1.138 77 W HN 0.325 nan 8.180 nan 0.000 0.515 78 S N -0.177 115.588 115.700 0.108 0.000 2.436 78 S HA -0.027 4.437 4.470 -0.010 0.000 0.228 78 S C 1.817 176.415 174.600 -0.005 0.000 1.014 78 S CA 0.393 58.616 58.200 0.039 0.000 0.950 78 S CB -0.271 62.924 63.200 -0.008 0.000 0.784 78 S HN 0.114 nan 8.310 nan 0.000 0.504 79 R N 0.862 121.330 120.500 -0.053 0.000 2.092 79 R HA 0.143 4.478 4.340 -0.010 0.000 0.231 79 R C 2.276 178.540 176.300 -0.060 0.000 1.119 79 R CA 1.345 57.398 56.100 -0.077 0.000 0.970 79 R CB -0.852 29.372 30.300 -0.127 0.000 0.864 79 R HN 0.560 nan 8.270 nan 0.000 0.440 80 M N -0.038 119.535 119.600 -0.044 0.000 2.156 80 M HA -0.079 4.395 4.480 -0.010 0.000 0.264 80 M C 1.506 177.829 176.300 0.040 0.000 1.067 80 M CA 1.659 56.944 55.300 -0.025 0.000 1.131 80 M CB 0.240 32.837 32.600 -0.005 0.000 1.368 80 M HN 0.044 nan 8.290 nan 0.000 0.416 81 L N -1.253 120.026 121.223 0.092 0.000 2.609 81 L HA 0.207 4.541 4.340 -0.010 0.000 0.230 81 L C 0.575 177.502 176.870 0.095 0.000 1.064 81 L CA -0.127 54.783 54.840 0.116 0.000 0.873 81 L CB 0.168 42.315 42.059 0.146 0.000 1.139 81 L HN 0.016 nan 8.230 nan 0.000 0.490 82 K N 1.109 121.550 120.400 0.069 0.000 2.227 82 K HA 0.101 4.415 4.320 -0.010 0.000 0.280 82 K C -0.258 176.379 176.600 0.060 0.000 1.041 82 K CA -0.187 56.135 56.287 0.058 0.000 0.905 82 K CB 0.673 33.196 32.500 0.037 0.000 1.068 82 K HN 0.023 nan 8.250 nan 0.000 0.470 83 D N 3.221 123.664 120.400 0.073 0.000 2.735 83 D HA -0.183 4.451 4.640 -0.010 0.000 0.235 83 D C -0.477 175.882 176.300 0.098 0.000 1.175 83 D CA 1.238 55.285 54.000 0.078 0.000 0.683 83 D CB -0.847 39.988 40.800 0.058 0.000 1.008 83 D HN 0.758 nan 8.370 nan 0.000 0.416 84 N N -0.062 118.726 118.700 0.147 0.000 2.203 84 N HA 0.038 4.773 4.740 -0.010 0.000 0.207 84 N C 0.977 176.682 175.510 0.325 0.000 1.130 84 N CA -0.158 53.008 53.050 0.193 0.000 0.861 84 N CB 0.168 38.767 38.487 0.188 0.000 1.005 84 N HN 0.306 nan 8.380 nan 0.000 0.507 85 K N 0.569 121.130 120.400 0.268 0.000 2.366 85 K HA 0.093 4.407 4.320 -0.010 0.000 0.198 85 K C 0.721 177.553 176.600 0.386 0.000 1.044 85 K CA 0.725 57.182 56.287 0.284 0.000 0.973 85 K CB 0.246 32.843 32.500 0.162 0.000 0.767 85 K HN 0.294 nan 8.250 nan 0.000 0.475 86 K N 0.067 120.648 120.400 0.302 0.000 2.374 86 K HA 0.134 4.449 4.320 -0.010 0.000 0.202 86 K C 0.070 176.779 176.600 0.183 0.000 1.040 86 K CA 0.008 56.502 56.287 0.346 0.000 1.085 86 K CB 0.635 33.259 32.500 0.206 0.000 0.873 86 K HN 0.023 nan 8.250 nan 0.000 0.539 87 N N 1.525 120.266 118.700 0.069 0.000 2.844 87 N HA 0.034 4.769 4.740 -0.010 0.000 0.268 87 N C 0.210 175.614 175.510 -0.176 0.000 1.574 87 N CA -0.226 52.766 53.050 -0.098 0.000 0.838 87 N CB 0.513 38.957 38.487 -0.072 0.000 1.177 87 N HN 0.331 nan 8.380 nan 0.000 0.495 88 W N 1.815 122.826 121.300 -0.480 0.000 2.388 88 W HA -0.058 4.605 4.660 0.005 0.000 0.294 88 W C 1.289 177.648 176.519 -0.267 0.000 1.212 88 W CA 0.575 57.675 57.345 -0.408 0.000 1.271 88 W CB -0.286 28.803 29.460 -0.618 0.000 1.126 88 W HN 0.189 nan 8.180 nan 0.000 0.535 89 R N 1.693 121.427 120.500 -1.276 0.000 2.075 89 R HA -0.143 4.191 4.340 -0.010 0.000 0.232 89 R C 2.625 178.600 176.300 -0.542 0.000 1.126 89 R CA 2.314 57.696 56.100 -1.196 0.000 0.963 89 R CB -1.048 28.554 30.300 -1.163 0.000 0.858 89 R HN 0.264 nan 8.270 nan 0.000 0.435 90 R N -0.366 119.884 120.500 -0.416 0.000 2.094 90 R HA -0.138 4.197 4.340 -0.010 0.000 0.239 90 R C 1.790 177.959 176.300 -0.218 0.000 1.137 90 R CA 2.262 58.201 56.100 -0.269 0.000 0.943 90 R CB -0.582 29.598 30.300 -0.201 0.000 0.850 90 R HN 0.154 nan 8.270 nan 0.000 0.433 91 V N 0.047 119.838 119.914 -0.204 0.000 2.343 91 V HA -0.233 3.882 4.120 -0.010 0.000 0.247 91 V C 2.086 178.098 176.094 -0.137 0.000 1.051 91 V CA 1.912 64.099 62.300 -0.189 0.000 1.036 91 V CB -0.837 30.793 31.823 -0.322 0.000 0.654 91 V HN 0.408 nan 8.190 nan 0.000 0.451 92 Y N 1.155 121.315 120.300 -0.232 0.000 2.224 92 Y HA -0.196 4.346 4.550 -0.014 0.000 0.289 92 Y C 2.404 178.202 175.900 -0.169 0.000 1.146 92 Y CA 1.723 59.735 58.100 -0.147 0.000 1.182 92 Y CB -0.099 38.300 38.460 -0.102 0.000 0.983 92 Y HN 0.175 nan 8.280 nan 0.000 0.524 93 K N -1.002 119.276 120.400 -0.203 0.000 2.365 93 K HA -0.017 4.297 4.320 -0.010 0.000 0.197 93 K C 2.112 178.565 176.600 -0.246 0.000 1.042 93 K CA 0.920 57.059 56.287 -0.247 0.000 0.987 93 K CB 0.088 32.455 32.500 -0.222 0.000 0.779 93 K HN 0.135 nan 8.250 nan 0.000 0.484 94 S N 1.252 116.813 115.700 -0.230 0.000 2.387 94 S HA -0.014 4.450 4.470 -0.010 0.000 0.226 94 S C 1.792 176.245 174.600 -0.244 0.000 1.026 94 S CA 0.802 58.865 58.200 -0.229 0.000 0.972 94 S CB -0.080 62.997 63.200 -0.205 0.000 0.814 94 S HN 0.181 nan 8.310 nan 0.000 0.477 95 L N 1.180 122.252 121.223 -0.251 0.000 2.056 95 L HA -0.061 4.273 4.340 -0.010 0.000 0.207 95 L C 2.269 178.981 176.870 -0.263 0.000 1.078 95 L CA 0.964 55.656 54.840 -0.246 0.000 0.749 95 L CB -0.639 41.267 42.059 -0.254 0.000 0.901 95 L HN 0.277 nan 8.230 nan 0.000 0.433 96 L N -0.598 120.422 121.223 -0.338 0.000 2.012 96 L HA -0.267 4.068 4.340 -0.010 0.000 0.210 96 L C 2.637 179.413 176.870 -0.157 0.000 1.073 96 L CA 1.099 55.777 54.840 -0.271 0.000 0.748 96 L CB -0.515 41.370 42.059 -0.290 0.000 0.891 96 L HN 0.280 nan 8.230 nan 0.000 0.431 97 L N -0.257 120.865 121.223 -0.168 0.000 2.017 97 L HA -0.214 4.121 4.340 -0.010 0.000 0.208 97 L C 2.337 179.161 176.870 -0.077 0.000 1.073 97 L CA 1.580 56.349 54.840 -0.119 0.000 0.745 97 L CB -0.601 41.361 42.059 -0.161 0.000 0.894 97 L HN 0.111 nan 8.230 nan 0.000 0.432 98 L N -0.109 121.022 121.223 -0.154 0.000 2.046 98 L HA -0.096 4.238 4.340 -0.010 0.000 0.208 98 L C 2.528 179.359 176.870 -0.064 0.000 1.077 98 L CA 2.050 56.798 54.840 -0.153 0.000 0.747 98 L CB -1.175 40.732 42.059 -0.252 0.000 0.896 98 L HN 0.302 nan 8.230 nan 0.000 0.432 99 A N -1.226 121.551 122.820 -0.070 0.000 1.892 99 A HA -0.339 3.975 4.320 -0.010 0.000 0.218 99 A C 2.344 179.916 177.584 -0.021 0.000 1.188 99 A CA 2.191 54.189 52.037 -0.065 0.000 0.631 99 A CB -1.317 17.609 19.000 -0.124 0.000 0.822 99 A HN 0.645 nan 8.150 nan 0.000 0.447 100 Y N 0.232 120.471 120.300 -0.102 0.000 2.200 100 Y HA -0.085 4.461 4.550 -0.007 0.000 0.290 100 Y C 2.007 177.892 175.900 -0.025 0.000 1.137 100 Y CA 1.780 59.841 58.100 -0.065 0.000 1.163 100 Y CB -0.162 38.257 38.460 -0.068 0.000 0.988 100 Y HN 0.212 nan 8.280 nan 0.000 0.518 101 L N -0.332 120.958 121.223 0.110 0.000 2.141 101 L HA -0.194 4.140 4.340 -0.010 0.000 0.209 101 L C 2.415 179.283 176.870 -0.003 0.000 1.094 101 L CA 1.197 56.068 54.840 0.051 0.000 0.763 101 L CB -0.430 41.652 42.059 0.038 0.000 0.908 101 L HN 0.310 nan 8.230 nan 0.000 0.437 102 I N -0.378 120.203 120.570 0.019 0.000 2.676 102 I HA -0.235 3.929 4.170 -0.010 0.000 0.259 102 I C 2.542 178.707 176.117 0.081 0.000 1.194 102 I CA 0.976 62.315 61.300 0.065 0.000 1.473 102 I CB 0.033 38.112 38.000 0.131 0.000 1.096 102 I HN 0.236 nan 8.210 nan 0.000 0.443 103 R N -0.013 120.496 120.500 0.014 0.000 2.090 103 R HA 0.045 4.379 4.340 -0.010 0.000 0.219 103 R C 1.380 177.622 176.300 -0.098 0.000 1.100 103 R CA 1.438 57.526 56.100 -0.021 0.000 0.991 103 R CB -0.011 30.220 30.300 -0.115 0.000 0.893 103 R HN 0.360 nan 8.270 nan 0.000 0.443 104 N N -0.874 117.703 118.700 -0.206 0.000 2.273 104 N HA 0.091 4.825 4.740 -0.010 0.000 0.192 104 N C 0.359 175.910 175.510 0.067 0.000 1.132 104 N CA 0.126 53.083 53.050 -0.154 0.000 0.887 104 N CB 1.095 39.296 38.487 -0.476 0.000 1.048 104 N HN 0.077 nan 8.380 nan 0.000 0.490 105 G N 0.079 108.887 108.800 0.012 0.000 2.543 105 G HA2 0.294 4.248 3.960 -0.010 0.000 0.290 105 G HA3 0.294 4.248 3.960 -0.010 0.000 0.290 105 G C -0.063 174.621 174.900 -0.361 0.000 1.310 105 G CA -0.443 44.620 45.100 -0.061 0.000 1.025 105 G HN 0.127 nan 8.290 nan 0.000 0.502 106 S N -1.427 113.663 115.700 -1.017 0.000 2.560 106 S HA -0.076 4.389 4.470 -0.010 0.000 0.276 106 S C 1.501 175.889 174.600 -0.354 0.000 1.350 106 S CA 0.817 58.398 58.200 -1.031 0.000 1.024 106 S CB 0.897 63.534 63.200 -0.938 0.000 0.864 106 S HN 0.715 nan 8.310 nan 0.000 0.536 107 E N 2.403 122.478 120.200 -0.209 0.000 2.265 107 E HA -0.157 4.187 4.350 -0.010 0.000 0.196 107 E C 1.952 178.464 176.600 -0.147 0.000 0.996 107 E CA 1.504 57.834 56.400 -0.117 0.000 0.832 107 E CB -0.115 29.545 29.700 -0.067 0.000 0.756 107 E HN 0.753 nan 8.360 nan 0.000 0.491 108 R N -0.451 119.877 120.500 -0.286 0.000 2.200 108 R HA -0.086 4.248 4.340 -0.010 0.000 0.234 108 R C 2.203 178.482 176.300 -0.034 0.000 1.127 108 R CA 1.102 56.985 56.100 -0.362 0.000 0.989 108 R CB -0.220 29.457 30.300 -1.038 0.000 0.869 108 R HN 0.116 nan 8.270 nan 0.000 0.459 109 V N 0.156 120.097 119.914 0.045 0.000 2.358 109 V HA -0.211 3.903 4.120 -0.010 0.000 0.246 109 V C 2.232 178.412 176.094 0.142 0.000 1.047 109 V CA 1.567 63.987 62.300 0.201 0.000 1.035 109 V CB -0.243 31.646 31.823 0.111 0.000 0.658 109 V HN 0.119 nan 8.190 nan 0.000 0.452 110 V N -0.055 119.896 119.914 0.061 0.000 2.295 110 V HA -0.284 3.831 4.120 -0.010 0.000 0.246 110 V C 2.579 178.714 176.094 0.067 0.000 1.049 110 V CA 2.668 64.996 62.300 0.046 0.000 1.024 110 V CB -1.186 30.634 31.823 -0.006 0.000 0.648 110 V HN 0.609 nan 8.190 nan 0.000 0.447 111 T N -0.561 114.023 114.554 0.051 0.000 2.665 111 T HA -0.255 4.090 4.350 -0.010 0.000 0.268 111 T C 2.137 176.922 174.700 0.141 0.000 1.035 111 T CA 2.091 64.224 62.100 0.056 0.000 1.151 111 T CB -0.398 68.482 68.868 0.019 0.000 0.862 111 T HN 0.494 nan 8.240 nan 0.000 0.438 112 S N 0.692 116.558 115.700 0.275 0.000 2.368 112 S HA -0.031 4.434 4.470 -0.010 0.000 0.224 112 S C 2.391 177.334 174.600 0.571 0.000 1.029 112 S CA 1.236 59.729 58.200 0.489 0.000 0.988 112 S CB -0.540 63.038 63.200 0.629 0.000 0.838 112 S HN 0.521 nan 8.310 nan 0.000 0.462 113 A N 1.371 124.453 122.820 0.438 0.000 1.933 113 A HA -0.044 4.271 4.320 -0.010 0.000 0.218 113 A C 2.251 179.979 177.584 0.240 0.000 1.175 113 A CA 1.394 53.693 52.037 0.435 0.000 0.628 113 A CB -0.508 18.638 19.000 0.243 0.000 0.814 113 A HN 0.594 nan 8.150 nan 0.000 0.444 114 R N -0.413 120.156 120.500 0.115 0.000 2.093 114 R HA -0.032 4.302 4.340 -0.010 0.000 0.224 114 R C 1.963 178.222 176.300 -0.068 0.000 1.101 114 R CA 1.253 57.356 56.100 0.004 0.000 0.979 114 R CB -0.203 30.088 30.300 -0.014 0.000 0.877 114 R HN 0.639 nan 8.270 nan 0.000 0.441 115 E N -0.277 119.857 120.200 -0.110 0.000 2.268 115 E HA -0.147 4.197 4.350 -0.010 0.000 0.195 115 E C 0.317 176.561 176.600 -0.594 0.000 0.995 115 E CA 0.985 57.183 56.400 -0.337 0.000 0.836 115 E CB 0.076 29.528 29.700 -0.412 0.000 0.763 115 E HN 0.598 nan 8.360 nan 0.000 0.491 116 H N -0.779 118.228 119.070 -0.106 0.000 2.467 116 H HA 0.151 4.703 4.556 -0.007 0.000 0.275 116 H C 1.063 176.272 175.328 -0.198 0.000 1.131 116 H CA -0.307 55.576 56.048 -0.275 0.000 0.989 116 H CB 0.336 29.652 29.762 -0.743 0.000 1.696 116 H HN 0.001 nan 8.280 nan 0.000 0.574 117 I N 0.019 120.526 120.570 -0.105 0.000 2.264 117 I HA -0.318 3.846 4.170 -0.010 0.000 0.248 117 I C 1.077 177.032 176.117 -0.270 0.000 1.111 117 I CA 1.745 62.927 61.300 -0.198 0.000 1.382 117 I CB -0.048 37.733 38.000 -0.365 0.000 1.060 117 I HN 0.302 nan 8.210 nan 0.000 0.418 118 Y N 0.147 120.452 120.300 0.008 0.000 2.395 118 Y HA -0.106 4.438 4.550 -0.010 0.000 0.293 118 Y C 2.259 178.167 175.900 0.015 0.000 1.123 118 Y CA 0.874 58.982 58.100 0.013 0.000 1.227 118 Y CB -0.693 37.766 38.460 -0.002 0.000 1.012 118 Y HN 0.188 nan 8.280 nan 0.000 0.552 119 D N -0.080 120.370 120.400 0.083 0.000 2.117 119 D HA -0.148 4.486 4.640 -0.010 0.000 0.198 119 D C 2.156 178.509 176.300 0.088 0.000 0.982 119 D CA 0.916 54.929 54.000 0.021 0.000 0.828 119 D CB -0.414 40.282 40.800 -0.173 0.000 0.967 119 D HN 0.245 nan 8.370 nan 0.000 0.464 120 L N 1.090 122.385 121.223 0.120 0.000 2.027 120 L HA -0.063 4.271 4.340 -0.010 0.000 0.206 120 L C 2.068 179.028 176.870 0.151 0.000 1.074 120 L CA 1.594 56.573 54.840 0.231 0.000 0.745 120 L CB -0.224 42.011 42.059 0.293 0.000 0.898 120 L HN -0.157 nan 8.230 nan 0.000 0.433 121 R N -0.494 120.069 120.500 0.106 0.000 2.241 121 R HA -0.113 4.221 4.340 -0.010 0.000 0.224 121 R C 2.354 178.737 176.300 0.139 0.000 1.101 121 R CA 1.100 57.266 56.100 0.110 0.000 0.995 121 R CB -0.579 29.779 30.300 0.097 0.000 0.870 121 R HN 0.679 nan 8.270 nan 0.000 0.463 122 S N 1.006 116.794 115.700 0.147 0.000 2.420 122 S HA -0.122 4.342 4.470 -0.010 0.000 0.237 122 S C 1.869 176.570 174.600 0.170 0.000 1.023 122 S CA 0.962 59.250 58.200 0.147 0.000 0.991 122 S CB -0.330 62.951 63.200 0.135 0.000 0.792 122 S HN 0.317 nan 8.310 nan 0.000 0.488 123 L N 0.804 122.131 121.223 0.172 0.000 2.465 123 L HA 0.084 4.418 4.340 -0.010 0.000 0.224 123 L C 2.529 179.522 176.870 0.206 0.000 1.145 123 L CA 0.809 55.769 54.840 0.201 0.000 0.834 123 L CB -0.574 41.562 42.059 0.129 0.000 0.944 123 L HN 0.404 nan 8.230 nan 0.000 0.451 124 E N 0.398 120.695 120.200 0.162 0.000 2.333 124 E HA -0.143 4.202 4.350 -0.010 0.000 0.198 124 E C 0.859 177.548 176.600 0.149 0.000 1.007 124 E CA 0.658 57.144 56.400 0.142 0.000 0.845 124 E CB 0.069 29.838 29.700 0.116 0.000 0.766 124 E HN 0.496 nan 8.360 nan 0.000 0.507 125 N N -0.151 118.648 118.700 0.166 0.000 2.291 125 N HA -0.009 4.725 4.740 -0.010 0.000 0.244 125 N C -0.842 174.783 175.510 0.191 0.000 1.216 125 N CA -0.142 52.998 53.050 0.150 0.000 0.879 125 N CB 0.529 39.077 38.487 0.103 0.000 1.167 125 N HN 0.112 nan 8.380 nan 0.000 0.515 126 Y N 1.914 122.291 120.300 0.129 0.000 2.610 126 Y HA -0.055 4.487 4.550 -0.012 0.000 0.332 126 Y C 0.081 176.092 175.900 0.185 0.000 1.201 126 Y CA 0.363 58.556 58.100 0.156 0.000 1.465 126 Y CB 0.177 38.726 38.460 0.149 0.000 1.283 126 Y HN 0.153 nan 8.280 nan 0.000 0.563 127 H N 6.676 125.458 119.070 -0.480 0.000 2.505 127 H HA 0.468 5.019 4.556 -0.009 0.000 0.338 127 H C -2.059 173.082 175.328 -0.311 0.000 1.057 127 H CA -0.979 54.899 56.048 -0.284 0.000 1.202 127 H CB 0.719 30.360 29.762 -0.201 0.000 1.466 127 H HN 0.607 nan 8.280 nan 0.000 0.499 128 F N 5.355 124.825 119.950 -0.800 0.000 2.651 128 F HA 0.430 4.953 4.527 -0.007 0.000 0.329 128 F C -1.987 173.493 175.800 -0.532 0.000 1.186 128 F CA -0.635 57.022 58.000 -0.572 0.000 1.046 128 F CB 1.166 40.079 39.000 -0.145 0.000 1.296 128 F HN 0.387 nan 8.300 nan 0.000 0.497 129 V N 5.355 124.718 119.914 -0.919 0.000 2.495 129 V HA 0.339 4.453 4.120 -0.010 0.000 0.298 129 V C -0.459 175.237 176.094 -0.663 0.000 1.031 129 V CA -0.715 61.252 62.300 -0.555 0.000 0.871 129 V CB 1.631 33.237 31.823 -0.360 0.000 0.988 129 V HN 0.742 nan 8.190 nan 0.000 0.432 130 D N 3.299 123.539 120.400 -0.267 0.000 2.447 130 D HA 0.053 4.688 4.640 -0.010 0.000 0.265 130 D C 1.136 177.315 176.300 -0.202 0.000 1.250 130 D CA -0.292 53.639 54.000 -0.116 0.000 1.046 130 D CB 0.653 41.528 40.800 0.124 0.000 1.095 130 D HN 0.702 nan 8.370 nan 0.000 0.555 131 E N -0.748 119.291 120.200 -0.268 0.000 2.338 131 E HA -0.225 4.120 4.350 -0.010 0.000 0.197 131 E C 0.724 177.153 176.600 -0.285 0.000 1.007 131 E CA 0.961 57.173 56.400 -0.313 0.000 0.849 131 E CB -0.667 28.823 29.700 -0.350 0.000 0.774 131 E HN 0.636 nan 8.360 nan 0.000 0.506 132 H N -0.242 118.823 119.070 -0.008 0.000 2.529 132 H HA 0.310 4.860 4.556 -0.010 0.000 0.277 132 H C 1.022 176.335 175.328 -0.025 0.000 1.004 132 H CA 0.063 56.105 56.048 -0.009 0.000 1.167 132 H CB 1.047 30.813 29.762 0.006 0.000 1.445 132 H HN 0.386 nan 8.280 nan 0.000 0.554 133 G N 1.212 110.018 108.800 0.009 0.000 2.157 133 G HA2 -0.343 3.612 3.960 -0.010 0.000 0.248 133 G HA3 -0.343 3.612 3.960 -0.010 0.000 0.248 133 G C 0.303 175.183 174.900 -0.033 0.000 0.979 133 G CA 0.122 45.208 45.100 -0.023 0.000 0.650 133 G HN 0.367 nan 8.290 nan 0.000 0.529 134 K N 1.391 121.780 120.400 -0.018 0.000 2.339 134 K HA 0.421 4.735 4.320 -0.010 0.000 0.286 134 K C -0.066 176.468 176.600 -0.110 0.000 1.050 134 K CA -0.449 55.813 56.287 -0.043 0.000 0.956 134 K CB 0.687 33.184 32.500 -0.005 0.000 0.990 134 K HN 0.075 nan 8.250 nan 0.000 0.475 135 D N 4.146 124.471 120.400 -0.125 0.000 2.359 135 D HA 0.008 4.642 4.640 -0.010 0.000 0.250 135 D C -0.024 176.131 176.300 -0.242 0.000 1.264 135 D CA 0.234 54.135 54.000 -0.166 0.000 0.911 135 D CB 0.858 41.589 40.800 -0.114 0.000 1.056 135 D HN 0.494 nan 8.370 nan 0.000 0.499 136 Q N 2.466 122.067 119.800 -0.332 0.000 2.391 136 Q HA 0.099 4.434 4.340 -0.010 0.000 0.211 136 Q C 1.888 177.524 176.000 -0.606 0.000 0.908 136 Q CA 0.420 55.759 55.803 -0.774 0.000 0.920 136 Q CB 0.394 28.197 28.738 -1.557 0.000 1.056 136 Q HN 0.642 nan 8.270 nan 0.000 0.523 137 G N 1.472 110.167 108.800 -0.174 0.000 2.470 137 G HA2 -0.238 3.716 3.960 -0.010 0.000 0.220 137 G HA3 -0.238 3.716 3.960 -0.010 0.000 0.220 137 G C 1.468 176.417 174.900 0.082 0.000 1.121 137 G CA 0.485 45.660 45.100 0.125 0.000 0.766 137 G HN 0.328 nan 8.290 nan 0.000 0.553 138 I N 1.573 122.118 120.570 -0.042 0.000 2.264 138 I HA -0.202 3.962 4.170 -0.010 0.000 0.248 138 I C 2.183 178.302 176.117 0.002 0.000 1.111 138 I CA 1.257 62.549 61.300 -0.013 0.000 1.382 138 I CB -0.251 37.721 38.000 -0.047 0.000 1.060 138 I HN 0.052 nan 8.210 nan 0.000 0.418 139 N N 0.721 119.367 118.700 -0.091 0.000 2.069 139 N HA -0.192 4.542 4.740 -0.010 0.000 0.191 139 N C 2.008 177.656 175.510 0.229 0.000 1.031 139 N CA 2.149 55.174 53.050 -0.042 0.000 0.852 139 N CB -0.433 37.841 38.487 -0.355 0.000 1.018 139 N HN 0.432 nan 8.380 nan 0.000 0.423 140 I N 1.308 122.026 120.570 0.247 0.000 2.202 140 I HA -0.200 3.965 4.170 -0.010 0.000 0.242 140 I C 2.443 178.671 176.117 0.186 0.000 1.091 140 I CA 0.895 62.358 61.300 0.271 0.000 1.368 140 I CB -0.109 37.955 38.000 0.106 0.000 1.058 140 I HN 0.060 nan 8.210 nan 0.000 0.410 141 R N 0.414 121.021 120.500 0.178 0.000 2.096 141 R HA -0.234 4.100 4.340 -0.010 0.000 0.240 141 R C 2.304 178.677 176.300 0.122 0.000 1.139 141 R CA 1.659 57.849 56.100 0.151 0.000 0.952 141 R CB -0.518 29.868 30.300 0.142 0.000 0.854 141 R HN 0.510 nan 8.270 nan 0.000 0.436 142 Q N 0.341 120.213 119.800 0.120 0.000 2.079 142 Q HA -0.178 4.157 4.340 -0.010 0.000 0.200 142 Q C 2.113 178.178 176.000 0.109 0.000 0.974 142 Q CA 1.344 57.210 55.803 0.104 0.000 0.840 142 Q CB -0.059 28.736 28.738 0.095 0.000 0.898 142 Q HN 0.034 nan 8.270 nan 0.000 0.430 143 K N 0.726 121.214 120.400 0.148 0.000 2.057 143 K HA -0.096 4.218 4.320 -0.010 0.000 0.206 143 K C 1.813 178.442 176.600 0.049 0.000 1.050 143 K CA 0.860 57.209 56.287 0.102 0.000 0.935 143 K CB -0.623 31.960 32.500 0.139 0.000 0.715 143 K HN 0.071 nan 8.250 nan 0.000 0.439 144 V N 0.748 120.703 119.914 0.068 0.000 2.358 144 V HA -0.236 3.878 4.120 -0.010 0.000 0.246 144 V C 1.811 177.946 176.094 0.067 0.000 1.047 144 V CA 1.958 64.293 62.300 0.058 0.000 1.035 144 V CB -0.263 31.605 31.823 0.075 0.000 0.658 144 V HN 0.366 nan 8.190 nan 0.000 0.452 145 K N -0.102 120.343 120.400 0.075 0.000 2.063 145 K HA -0.261 4.053 4.320 -0.010 0.000 0.208 145 K C 2.109 178.750 176.600 0.068 0.000 1.048 145 K CA 2.103 58.433 56.287 0.072 0.000 0.928 145 K CB -0.237 32.306 32.500 0.072 0.000 0.713 145 K HN 0.726 nan 8.250 nan 0.000 0.442 146 E N 0.764 121.001 120.200 0.062 0.000 2.051 146 E HA -0.225 4.119 4.350 -0.010 0.000 0.192 146 E C 1.972 178.617 176.600 0.076 0.000 0.991 146 E CA 1.023 57.458 56.400 0.058 0.000 0.799 146 E CB -0.065 29.654 29.700 0.032 0.000 0.748 146 E HN 0.139 nan 8.360 nan 0.000 0.449 147 L N 0.533 121.791 121.223 0.059 0.000 2.093 147 L HA -0.099 4.235 4.340 -0.010 0.000 0.208 147 L C 2.256 179.211 176.870 0.142 0.000 1.085 147 L CA 1.290 56.183 54.840 0.088 0.000 0.755 147 L CB -0.447 41.632 42.059 0.033 0.000 0.904 147 L HN 0.114 nan 8.230 nan 0.000 0.435 148 V N -0.102 119.870 119.914 0.096 0.000 2.295 148 V HA -0.305 3.809 4.120 -0.010 0.000 0.246 148 V C 2.610 178.748 176.094 0.073 0.000 1.049 148 V CA 2.009 64.351 62.300 0.070 0.000 1.024 148 V CB -0.599 31.250 31.823 0.044 0.000 0.648 148 V HN 0.608 nan 8.190 nan 0.000 0.447 149 E N -0.539 119.715 120.200 0.091 0.000 2.085 149 E HA -0.286 4.058 4.350 -0.010 0.000 0.194 149 E C 2.117 178.787 176.600 0.117 0.000 0.994 149 E CA 1.852 58.304 56.400 0.088 0.000 0.801 149 E CB -0.211 29.545 29.700 0.092 0.000 0.743 149 E HN 0.552 nan 8.360 nan 0.000 0.453 150 F N 1.035 120.986 119.950 0.002 0.000 2.075 150 F HA -0.109 4.412 4.527 -0.009 0.000 0.297 150 F C 2.170 177.968 175.800 -0.004 0.000 1.113 150 F CA 1.716 59.714 58.000 -0.002 0.000 1.218 150 F CB -0.674 38.324 39.000 -0.004 0.000 0.984 150 F HN 0.083 nan 8.300 nan 0.000 0.472 151 A N -0.278 122.575 122.820 0.056 0.000 1.940 151 A HA -0.254 4.060 4.320 -0.010 0.000 0.219 151 A C 2.053 179.568 177.584 -0.114 0.000 1.176 151 A CA 1.938 53.945 52.037 -0.051 0.000 0.631 151 A CB -0.862 18.172 19.000 0.056 0.000 0.814 151 A HN 0.639 nan 8.150 nan 0.000 0.446 152 Q N -0.997 118.759 119.800 -0.074 0.000 2.444 152 Q HA -0.009 4.325 4.340 -0.010 0.000 0.206 152 Q C -0.360 175.585 176.000 -0.092 0.000 0.948 152 Q CA 0.268 56.027 55.803 -0.073 0.000 0.946 152 Q CB 0.127 28.838 28.738 -0.045 0.000 1.027 152 Q HN 0.539 nan 8.270 nan 0.000 0.513 153 D N 0.323 120.638 120.400 -0.142 0.000 2.500 153 D HA 0.015 4.649 4.640 -0.010 0.000 0.219 153 D C 0.052 176.235 176.300 -0.196 0.000 1.137 153 D CA -0.099 53.817 54.000 -0.139 0.000 0.946 153 D CB 0.646 41.378 40.800 -0.112 0.000 1.022 153 D HN -0.024 nan 8.370 nan 0.000 0.518 154 D N 1.832 122.150 120.400 -0.137 0.000 2.104 154 D HA -0.196 4.438 4.640 -0.010 0.000 0.194 154 D C 0.995 177.219 176.300 -0.128 0.000 0.994 154 D CA 1.457 55.376 54.000 -0.135 0.000 0.830 154 D CB 0.415 41.163 40.800 -0.088 0.000 0.959 154 D HN 0.420 nan 8.370 nan 0.000 0.452 155 D N -0.343 120.002 120.400 -0.092 0.000 2.097 155 D HA -0.172 4.462 4.640 -0.010 0.000 0.195 155 D C 2.018 178.271 176.300 -0.078 0.000 0.989 155 D CA 0.803 54.762 54.000 -0.068 0.000 0.827 155 D CB -0.558 40.218 40.800 -0.039 0.000 0.966 155 D HN 0.220 nan 8.370 nan 0.000 0.456 156 R N 0.366 120.809 120.500 -0.095 0.000 2.083 156 R HA -0.064 4.270 4.340 -0.010 0.000 0.237 156 R C 2.307 178.511 176.300 -0.161 0.000 1.137 156 R CA 0.849 56.907 56.100 -0.070 0.000 0.951 156 R CB -0.484 29.797 30.300 -0.032 0.000 0.851 156 R HN 0.218 nan 8.270 nan 0.000 0.434 157 L N 0.271 121.247 121.223 -0.412 0.000 2.005 157 L HA -0.183 4.151 4.340 -0.010 0.000 0.207 157 L C 2.490 179.257 176.870 -0.172 0.000 1.072 157 L CA 1.246 55.776 54.840 -0.518 0.000 0.744 157 L CB -0.296 41.396 42.059 -0.612 0.000 0.895 157 L HN 0.261 nan 8.230 nan 0.000 0.433 158 R N 0.295 120.718 120.500 -0.129 0.000 2.094 158 R HA -0.184 4.150 4.340 -0.010 0.000 0.239 158 R C 2.026 178.311 176.300 -0.025 0.000 1.137 158 R CA 1.444 57.508 56.100 -0.061 0.000 0.943 158 R CB -1.097 29.171 30.300 -0.053 0.000 0.850 158 R HN 0.463 nan 8.270 nan 0.000 0.433 159 E N 0.561 120.750 120.200 -0.019 0.000 2.051 159 E HA -0.212 4.133 4.350 -0.010 0.000 0.192 159 E C 1.920 178.541 176.600 0.035 0.000 0.991 159 E CA 1.217 57.622 56.400 0.009 0.000 0.799 159 E CB -0.298 29.410 29.700 0.013 0.000 0.748 159 E HN 0.415 nan 8.360 nan 0.000 0.449 160 E N 1.407 121.649 120.200 0.069 0.000 2.153 160 E HA -0.158 4.186 4.350 -0.010 0.000 0.194 160 E C 2.081 178.731 176.600 0.083 0.000 0.988 160 E CA 1.114 57.586 56.400 0.121 0.000 0.811 160 E CB 0.013 29.892 29.700 0.298 0.000 0.746 160 E HN 0.102 nan 8.360 nan 0.000 0.466 161 R N 0.283 120.821 120.500 0.062 0.000 2.073 161 R HA -0.129 4.205 4.340 -0.010 0.000 0.234 161 R C 2.426 178.743 176.300 0.029 0.000 1.134 161 R CA 1.943 58.068 56.100 0.041 0.000 0.952 161 R CB -0.333 29.982 30.300 0.025 0.000 0.850 161 R HN 0.282 nan 8.270 nan 0.000 0.433 162 K N 1.110 121.523 120.400 0.022 0.000 2.074 162 K HA -0.181 4.133 4.320 -0.010 0.000 0.209 162 K C 1.848 178.457 176.600 0.014 0.000 1.048 162 K CA 1.570 57.866 56.287 0.016 0.000 0.926 162 K CB -0.271 32.235 32.500 0.011 0.000 0.713 162 K HN 0.068 nan 8.250 nan 0.000 0.444 163 K N 1.126 121.534 120.400 0.015 0.000 2.049 163 K HA -0.188 4.126 4.320 -0.010 0.000 0.219 163 K C 1.364 177.966 176.600 0.004 0.000 1.056 163 K CA 1.611 57.904 56.287 0.010 0.000 0.946 163 K CB -0.432 32.075 32.500 0.013 0.000 0.723 163 K HN 0.354 nan 8.250 nan 0.000 0.453 164 A N 0.000 122.821 122.820 0.001 0.000 2.254 164 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 164 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 164 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 164 A HN 0.000 nan 8.150 nan 0.000 0.486