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 2wcq_1_B DATA FIRST_RESID 40 DATA SEQUENCE VPYWMLQNRS EYITQGVDSS HIVXGKKTEE IEKIATKRAT IRVAQNIVHK DATA SEQUENCE LKEAYLSKTN RIKQKITNEM FIQMTQPIYD SLMNVDRLGI YINPNNEEVF DATA SEQUENCE ALVRARGFDK DALSEGLHKM SLDNQAVSIL VAKVEEIFKD SV 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 40 V HA 0.000 nan 4.120 nan 0.000 0.244 40 V C 0.000 175.938 176.094 -0.260 0.000 1.182 40 V CA 0.000 62.193 62.300 -0.179 0.000 1.235 40 V CB 0.000 31.682 31.823 -0.234 0.000 1.184 41 P HA 0.233 nan 4.420 nan 0.000 0.271 41 P C 0.770 177.783 177.300 -0.477 0.000 1.216 41 P CA -0.273 62.579 63.100 -0.413 0.000 0.771 41 P CB 0.313 31.510 31.700 -0.839 0.000 0.864 42 Y N 2.648 122.797 120.300 -0.251 0.000 2.132 42 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 42 Y C 1.979 177.808 175.900 -0.119 0.000 1.193 42 Y CA 1.300 59.315 58.100 -0.141 0.000 1.157 42 Y CB -1.837 36.616 38.460 -0.012 0.000 0.966 42 Y HN 0.583 nan 8.280 nan 0.000 0.511 43 W N -0.231 120.444 121.300 -1.040 0.000 2.465 43 W HA -0.050 4.610 4.660 0.001 0.000 0.268 43 W C 1.459 177.731 176.519 -0.411 0.000 1.242 43 W CA 0.916 57.780 57.345 -0.801 0.000 1.248 43 W CB -0.975 27.950 29.460 -0.892 0.000 1.118 43 W HN 0.131 nan 8.180 nan 0.000 0.587 44 M N 1.116 120.190 119.600 -0.877 0.000 2.374 44 M HA -0.060 4.420 4.480 0.000 0.000 0.264 44 M C 1.965 177.995 176.300 -0.451 0.000 1.067 44 M CA 1.199 56.017 55.300 -0.802 0.000 1.103 44 M CB -0.841 30.982 32.600 -1.295 0.000 1.402 44 M HN 0.185 nan 8.290 nan 0.000 0.444 45 L N -1.211 119.814 121.223 -0.330 0.000 2.463 45 L HA 0.012 4.353 4.340 0.000 0.000 0.219 45 L C 0.566 177.382 176.870 -0.091 0.000 1.088 45 L CA 0.125 54.845 54.840 -0.199 0.000 0.849 45 L CB 0.140 42.102 42.059 -0.160 0.000 1.012 45 L HN 0.250 nan 8.230 nan 0.000 0.468 46 Q N 0.135 119.908 119.800 -0.045 0.000 2.222 46 Q HA 0.210 4.551 4.340 0.000 0.000 0.252 46 Q C -0.435 175.590 176.000 0.041 0.000 0.926 46 Q CA -0.749 55.069 55.803 0.026 0.000 0.899 46 Q CB 1.109 29.904 28.738 0.096 0.000 1.250 46 Q HN -0.054 nan 8.270 nan 0.000 0.441 47 N N 1.032 119.758 118.700 0.043 0.000 2.497 47 N HA 0.019 4.759 4.740 0.000 0.000 0.268 47 N C -0.506 175.067 175.510 0.105 0.000 1.171 47 N CA 0.105 53.187 53.050 0.052 0.000 0.948 47 N CB 0.688 39.188 38.487 0.021 0.000 1.069 47 N HN 0.441 nan 8.380 nan 0.000 0.460 48 R N 2.283 122.865 120.500 0.137 0.000 2.696 48 R HA 0.367 4.707 4.340 0.000 0.000 0.355 48 R C 0.776 177.232 176.300 0.260 0.000 1.138 48 R CA 0.372 56.632 56.100 0.267 0.000 1.059 48 R CB -0.354 30.038 30.300 0.152 0.000 1.380 48 R HN 0.670 nan 8.270 nan 0.000 0.578 49 S N -0.215 115.551 115.700 0.109 0.000 2.599 49 S HA 0.432 4.902 4.470 0.000 0.000 0.236 49 S C 1.190 175.786 174.600 -0.006 0.000 1.077 49 S CA 0.887 59.108 58.200 0.035 0.000 0.906 49 S CB 0.171 nan 63.200 nan 0.000 0.804 49 S HN 0.393 nan 8.310 nan 0.000 0.497 50 E N -0.642 119.527 120.200 -0.051 0.000 3.401 50 E HA -0.317 4.033 4.350 0.000 0.000 0.279 50 E C 1.207 177.676 176.600 -0.219 0.000 1.224 50 E CA 1.658 57.974 56.400 -0.141 0.000 1.794 50 E CB -2.212 nan 29.700 nan 0.000 1.733 50 E HN 0.868 nan 8.360 nan 0.000 0.444 51 Y N 1.732 122.017 120.300 -0.025 0.000 2.519 51 Y HA 0.273 4.823 4.550 0.000 0.000 0.287 51 Y C 2.451 178.301 175.900 -0.083 0.000 1.128 51 Y CA 1.237 59.311 58.100 -0.042 0.000 1.282 51 Y CB 0.503 38.944 38.460 -0.033 0.000 1.027 51 Y HN 0.709 nan 8.280 nan 0.000 0.551 52 I N -1.888 118.702 120.570 0.033 0.000 4.352 52 I HA -0.482 3.689 4.170 0.000 0.000 0.074 52 I C 1.767 177.829 176.117 -0.091 0.000 0.580 52 I CA 2.190 63.463 61.300 -0.045 0.000 1.060 52 I CB -2.423 35.513 38.000 -0.107 0.000 0.947 52 I HN 0.364 nan 8.210 nan 0.000 0.174 53 T N -0.134 114.336 114.554 -0.139 0.000 3.144 53 T HA 0.270 4.620 4.350 0.000 0.000 0.249 53 T C 0.632 175.299 174.700 -0.056 0.000 1.089 53 T CA 0.289 62.274 62.100 -0.193 0.000 0.989 53 T CB 0.216 68.854 68.868 -0.384 0.000 0.992 53 T HN 0.551 nan 8.240 nan 0.000 0.540 54 Q N 0.051 119.839 119.800 -0.020 0.000 2.301 54 Q HA 0.682 5.022 4.340 0.000 0.000 0.267 54 Q C -0.547 175.444 176.000 -0.016 0.000 1.035 54 Q CA -1.070 54.711 55.803 -0.037 0.000 0.856 54 Q CB 2.203 30.899 28.738 -0.070 0.000 1.337 54 Q HN 0.507 nan 8.270 nan 0.000 0.450 55 G N 0.120 108.897 108.800 -0.038 0.000 2.682 55 G HA2 0.578 4.538 3.960 0.000 0.000 0.300 55 G HA3 0.578 4.538 3.960 0.000 0.000 0.300 55 G C -1.587 173.298 174.900 -0.024 0.000 1.391 55 G CA -0.294 44.800 45.100 -0.009 0.000 0.990 55 G HN 0.371 nan 8.290 nan 0.000 0.501 56 V N 1.985 121.921 119.914 0.036 0.000 2.531 56 V HA 0.657 4.778 4.120 0.000 0.000 0.301 56 V C -0.913 175.259 176.094 0.129 0.000 1.034 56 V CA -0.580 61.785 62.300 0.109 0.000 0.865 56 V CB 1.772 33.734 31.823 0.232 0.000 0.995 56 V HN 0.826 nan 8.190 nan 0.000 0.424 57 D N 1.571 122.034 120.400 0.105 0.000 2.752 57 D HA 0.743 5.384 4.640 0.000 0.000 0.313 57 D C -1.016 175.199 176.300 -0.142 0.000 1.225 57 D CA -0.034 53.976 54.000 0.017 0.000 0.976 57 D CB 2.737 43.529 40.800 -0.013 0.000 1.443 57 D HN 0.686 nan 8.370 nan 0.000 0.515 58 S N -0.904 114.607 115.700 -0.316 0.000 2.607 58 S HA 0.723 5.193 4.470 0.000 0.000 0.273 58 S C -1.300 173.071 174.600 -0.382 0.000 1.148 58 S CA -0.708 57.128 58.200 -0.606 0.000 0.833 58 S CB 1.832 64.178 63.200 -1.424 0.000 1.130 58 S HN 0.273 nan 8.310 nan 0.000 0.470 59 S N 0.041 115.520 115.700 -0.368 0.000 2.575 59 S HA 0.547 5.017 4.470 0.000 0.000 0.278 59 S C -1.204 173.248 174.600 -0.246 0.000 1.139 59 S CA -0.574 57.493 58.200 -0.222 0.000 0.954 59 S CB 0.498 63.636 63.200 -0.104 0.000 1.054 59 S HN 0.763 nan 8.310 nan 0.000 0.483 60 H N 2.992 122.011 119.070 -0.085 0.000 2.757 60 H HA 0.314 4.870 4.556 0.000 0.000 0.370 60 H C 0.828 176.135 175.328 -0.035 0.000 1.172 60 H CA 0.073 56.093 56.048 -0.047 0.000 1.426 60 H CB 0.410 30.154 29.762 -0.029 0.000 1.438 60 H HN 0.597 nan 8.280 nan 0.000 0.612 61 I N -0.331 120.305 120.570 0.110 0.000 2.752 61 I HA 0.328 4.498 4.170 0.000 0.000 0.287 61 I C 0.426 176.574 176.117 0.052 0.000 1.188 61 I CA -0.203 61.130 61.300 0.055 0.000 1.427 61 I CB -0.553 37.469 38.000 0.037 0.000 1.365 61 I HN 0.377 nan 8.210 nan 0.000 0.585 65 K N 0.474 120.876 120.400 0.005 0.000 2.156 65 K HA 0.930 5.250 4.320 0.000 0.000 0.250 65 K C -0.113 176.490 176.600 0.005 0.000 0.955 65 K CA 0.283 56.572 56.287 0.005 0.000 0.855 65 K CB 0.718 33.221 32.500 0.005 0.000 1.101 65 K HN 1.019 nan 8.250 nan 0.000 0.434 66 K N 0.100 120.503 120.400 0.004 0.000 2.106 66 K HA 0.509 4.829 4.320 0.000 0.000 0.246 66 K C 1.400 178.002 176.600 0.004 0.000 0.987 66 K CA 0.404 56.694 56.287 0.004 0.000 0.904 66 K CB 0.299 32.801 32.500 0.004 0.000 1.071 66 K HN 0.677 nan 8.250 nan 0.000 0.453 67 T N 1.429 115.985 114.554 0.004 0.000 2.595 67 T HA -0.143 4.208 4.350 0.000 0.000 0.264 67 T C 2.395 177.098 174.700 0.004 0.000 1.058 67 T CA 2.711 64.812 62.100 0.003 0.000 1.166 67 T CB -0.520 68.350 68.868 0.002 0.000 0.863 67 T HN 0.945 nan 8.240 nan 0.000 0.415 68 E N 1.490 121.693 120.200 0.006 0.000 2.113 68 E HA -0.368 3.982 4.350 0.000 0.000 0.210 68 E C 1.840 178.444 176.600 0.007 0.000 1.040 68 E CA 2.294 58.699 56.400 0.008 0.000 0.847 68 E CB -1.248 28.457 29.700 0.008 0.000 0.755 68 E HN 0.812 nan 8.360 nan 0.000 0.459 69 E N -0.629 119.574 120.200 0.005 0.000 2.070 69 E HA -0.177 4.173 4.350 0.000 0.000 0.197 69 E C 2.154 178.755 176.600 0.001 0.000 1.004 69 E CA 1.445 57.847 56.400 0.004 0.000 0.805 69 E CB -0.133 29.569 29.700 0.004 0.000 0.744 69 E HN 0.545 nan 8.360 nan 0.000 0.451 70 I N 0.980 121.550 120.570 -0.001 0.000 2.252 70 I HA -0.184 3.986 4.170 0.000 0.000 0.245 70 I C 2.324 178.433 176.117 -0.013 0.000 1.102 70 I CA 1.230 62.525 61.300 -0.009 0.000 1.385 70 I CB -1.301 36.694 38.000 -0.009 0.000 1.064 70 I HN 0.219 nan 8.210 nan 0.000 0.414 71 E N 1.081 121.280 120.200 -0.002 0.000 2.097 71 E HA -0.235 4.115 4.350 0.000 0.000 0.196 71 E C 2.132 178.736 176.600 0.006 0.000 1.000 71 E CA 1.429 57.834 56.400 0.007 0.000 0.804 71 E CB 0.191 29.901 29.700 0.016 0.000 0.740 71 E HN 0.270 nan 8.360 nan 0.000 0.454 72 K N 0.090 120.493 120.400 0.006 0.000 2.057 72 K HA -0.134 4.186 4.320 0.000 0.000 0.207 72 K C 2.192 178.796 176.600 0.006 0.000 1.049 72 K CA 0.994 57.286 56.287 0.009 0.000 0.931 72 K CB -0.339 32.168 32.500 0.011 0.000 0.714 72 K HN 0.282 nan 8.250 nan 0.000 0.440 73 I N 1.269 121.837 120.570 -0.003 0.000 2.179 73 I HA -0.254 3.916 4.170 0.000 0.000 0.242 73 I C 2.525 178.629 176.117 -0.022 0.000 1.088 73 I CA 1.287 62.581 61.300 -0.011 0.000 1.357 73 I CB -0.423 37.566 38.000 -0.018 0.000 1.051 73 I HN 0.050 nan 8.210 nan 0.000 0.409 74 A N 0.139 122.938 122.820 -0.035 0.000 1.902 74 A HA -0.199 4.121 4.320 0.000 0.000 0.217 74 A C 2.398 179.971 177.584 -0.018 0.000 1.181 74 A CA 2.431 54.437 52.037 -0.052 0.000 0.623 74 A CB -1.132 17.828 19.000 -0.068 0.000 0.818 74 A HN 0.397 nan 8.150 nan 0.000 0.443 75 T N -0.239 114.315 114.554 -0.001 0.000 2.746 75 T HA -0.130 4.221 4.350 0.000 0.000 0.267 75 T C 2.021 176.738 174.700 0.029 0.000 1.039 75 T CA 1.832 63.937 62.100 0.008 0.000 1.142 75 T CB -0.162 68.711 68.868 0.009 0.000 0.866 75 T HN 0.600 nan 8.240 nan 0.000 0.444 76 K N 1.422 121.843 120.400 0.035 0.000 2.057 76 K HA 0.015 4.335 4.320 0.000 0.000 0.206 76 K C 2.295 178.929 176.600 0.056 0.000 1.050 76 K CA 1.272 57.600 56.287 0.067 0.000 0.935 76 K CB -0.162 32.369 32.500 0.052 0.000 0.715 76 K HN 0.187 nan 8.250 nan 0.000 0.439 77 R N -0.136 120.372 120.500 0.014 0.000 2.081 77 R HA -0.054 4.286 4.340 0.000 0.000 0.235 77 R C 2.358 178.671 176.300 0.021 0.000 1.131 77 R CA 1.330 57.429 56.100 -0.000 0.000 0.960 77 R CB -0.522 29.762 30.300 -0.027 0.000 0.856 77 R HN 0.324 nan 8.270 nan 0.000 0.436 78 A N 0.311 123.144 122.820 0.023 0.000 1.969 78 A HA -0.121 4.199 4.320 0.000 0.000 0.218 78 A C 2.079 179.694 177.584 0.051 0.000 1.169 78 A CA 1.718 53.770 52.037 0.026 0.000 0.635 78 A CB -0.565 18.436 19.000 0.001 0.000 0.810 78 A HN 0.267 nan 8.150 nan 0.000 0.445 79 T N 0.183 114.791 114.554 0.090 0.000 2.821 79 T HA -0.036 4.314 4.350 0.000 0.000 0.267 79 T C 1.755 176.603 174.700 0.247 0.000 1.046 79 T CA 1.378 63.572 62.100 0.155 0.000 1.139 79 T CB -0.348 68.638 68.868 0.198 0.000 0.871 79 T HN 0.425 nan 8.240 nan 0.000 0.454 80 I N 0.857 121.554 120.570 0.210 0.000 2.286 80 I HA -0.148 4.022 4.170 0.000 0.000 0.248 80 I C 2.738 178.914 176.117 0.098 0.000 1.115 80 I CA 0.988 62.368 61.300 0.133 0.000 1.392 80 I CB -0.217 37.762 38.000 -0.036 0.000 1.065 80 I HN 0.053 nan 8.210 nan 0.000 0.418 81 R N 0.893 121.433 120.500 0.067 0.000 2.105 81 R HA -0.141 4.199 4.340 0.000 0.000 0.239 81 R C 2.067 178.399 176.300 0.052 0.000 1.135 81 R CA 1.572 57.699 56.100 0.045 0.000 0.967 81 R CB -0.756 29.564 30.300 0.033 0.000 0.861 81 R HN 0.161 nan 8.270 nan 0.000 0.442 82 V N 0.731 120.686 119.914 0.068 0.000 2.287 82 V HA -0.254 3.867 4.120 0.000 0.000 0.248 82 V C 2.377 178.515 176.094 0.074 0.000 1.053 82 V CA 2.011 64.346 62.300 0.058 0.000 1.027 82 V CB -1.053 30.809 31.823 0.065 0.000 0.646 82 V HN 0.561 nan 8.190 nan 0.000 0.447 83 A N -0.865 122.032 122.820 0.128 0.000 1.908 83 A HA -0.308 4.012 4.320 0.000 0.000 0.218 83 A C 2.189 179.829 177.584 0.094 0.000 1.181 83 A CA 2.097 54.217 52.037 0.138 0.000 0.627 83 A CB -0.495 18.639 19.000 0.224 0.000 0.818 83 A HN 0.648 nan 8.150 nan 0.000 0.445 84 Q N -0.582 119.264 119.800 0.077 0.000 2.119 84 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 84 Q C 1.822 177.856 176.000 0.058 0.000 0.972 84 Q CA 1.306 57.145 55.803 0.060 0.000 0.847 84 Q CB -0.227 28.533 28.738 0.036 0.000 0.903 84 Q HN 0.637 nan 8.270 nan 0.000 0.433 85 N N 0.883 119.606 118.700 0.038 0.000 2.120 85 N HA -0.127 4.613 4.740 0.000 0.000 0.188 85 N C 1.794 177.333 175.510 0.049 0.000 1.024 85 N CA 1.086 54.156 53.050 0.033 0.000 0.852 85 N CB -0.229 38.260 38.487 0.005 0.000 1.003 85 N HN 0.246 nan 8.380 nan 0.000 0.424 86 I N 0.396 120.978 120.570 0.019 0.000 2.179 86 I HA -0.227 3.943 4.170 0.000 0.000 0.242 86 I C 2.068 178.202 176.117 0.028 0.000 1.088 86 I CA 0.808 62.105 61.300 -0.005 0.000 1.357 86 I CB -0.353 37.638 38.000 -0.015 0.000 1.051 86 I HN -0.087 nan 8.210 nan 0.000 0.409 87 V N 0.592 120.545 119.914 0.064 0.000 2.332 87 V HA -0.361 3.759 4.120 0.000 0.000 0.248 87 V C 2.524 178.630 176.094 0.019 0.000 1.055 87 V CA 2.267 64.622 62.300 0.091 0.000 1.038 87 V CB -1.042 30.856 31.823 0.124 0.000 0.651 87 V HN 0.548 nan 8.190 nan 0.000 0.450 88 H N 0.345 119.377 119.070 -0.064 0.000 2.353 88 H HA -0.192 4.364 4.556 0.000 0.000 0.300 88 H C 2.388 177.642 175.328 -0.124 0.000 1.090 88 H CA 2.118 58.099 56.048 -0.111 0.000 1.327 88 H CB 0.245 29.964 29.762 -0.071 0.000 1.383 88 H HN 0.306 nan 8.280 nan 0.000 0.508 89 K N 1.026 121.382 120.400 -0.073 0.000 2.097 89 K HA -0.051 4.269 4.320 0.000 0.000 0.206 89 K C 2.615 179.137 176.600 -0.129 0.000 1.049 89 K CA 0.963 57.180 56.287 -0.117 0.000 0.933 89 K CB -0.516 31.960 32.500 -0.041 0.000 0.717 89 K HN 0.313 nan 8.250 nan 0.000 0.442 90 L N 0.390 121.566 121.223 -0.079 0.000 2.046 90 L HA -0.169 4.171 4.340 0.000 0.000 0.208 90 L C 2.548 179.370 176.870 -0.081 0.000 1.077 90 L CA 1.612 56.450 54.840 -0.003 0.000 0.747 90 L CB -0.463 41.668 42.059 0.120 0.000 0.896 90 L HN 0.228 nan 8.230 nan 0.000 0.432 91 K N 0.352 120.477 120.400 -0.459 0.000 2.097 91 K HA -0.239 4.081 4.320 0.000 0.000 0.206 91 K C 2.016 178.394 176.600 -0.370 0.000 1.049 91 K CA 1.505 57.258 56.287 -0.891 0.000 0.933 91 K CB 0.066 31.838 32.500 -1.213 0.000 0.717 91 K HN 0.247 nan 8.250 nan 0.000 0.442 92 E N -0.277 119.716 120.200 -0.345 0.000 2.028 92 E HA -0.170 4.180 4.350 0.000 0.000 0.191 92 E C 1.845 178.379 176.600 -0.110 0.000 0.988 92 E CA 1.072 57.324 56.400 -0.246 0.000 0.799 92 E CB -0.121 29.408 29.700 -0.285 0.000 0.755 92 E HN 0.430 nan 8.360 nan 0.000 0.447 93 A N 0.430 123.211 122.820 -0.065 0.000 1.892 93 A HA -0.255 4.065 4.320 0.000 0.000 0.218 93 A C 2.097 179.716 177.584 0.058 0.000 1.188 93 A CA 1.812 53.849 52.037 0.001 0.000 0.631 93 A CB -1.072 17.944 19.000 0.026 0.000 0.822 93 A HN 0.564 nan 8.150 nan 0.000 0.447 94 Y N 0.448 120.734 120.300 -0.023 0.000 2.165 94 Y HA -0.117 4.433 4.550 0.000 0.000 0.286 94 Y C 1.726 177.634 175.900 0.013 0.000 1.155 94 Y CA 1.880 60.008 58.100 0.046 0.000 1.164 94 Y CB -0.259 38.313 38.460 0.187 0.000 0.978 94 Y HN 0.209 nan 8.280 nan 0.000 0.513 95 L N -0.396 120.783 121.223 -0.074 0.000 2.599 95 L HA 0.065 4.405 4.340 0.000 0.000 0.230 95 L C 0.918 177.710 176.870 -0.130 0.000 1.141 95 L CA -0.086 54.659 54.840 -0.159 0.000 0.877 95 L CB -0.390 41.623 42.059 -0.077 0.000 1.009 95 L HN -0.036 nan 8.230 nan 0.000 0.447 96 S N -0.153 115.486 115.700 -0.102 0.000 2.601 96 S HA 0.260 4.730 4.470 0.000 0.000 0.271 96 S C 1.441 175.993 174.600 -0.079 0.000 1.305 96 S CA 0.152 58.306 58.200 -0.076 0.000 1.022 96 S CB 1.687 64.856 63.200 -0.052 0.000 0.940 96 S HN 0.291 nan 8.310 nan 0.000 0.525 97 K N 0.656 121.020 120.400 -0.060 0.000 2.209 97 K HA -0.106 4.215 4.320 0.000 0.000 0.204 97 K C 1.755 178.329 176.600 -0.042 0.000 1.048 97 K CA 1.975 58.231 56.287 -0.052 0.000 0.940 97 K CB -1.536 30.941 32.500 -0.039 0.000 0.729 97 K HN 0.840 nan 8.250 nan 0.000 0.451 98 T N -1.372 113.161 114.554 -0.034 0.000 3.129 98 T HA 0.062 4.412 4.350 0.000 0.000 0.251 98 T C 0.671 175.362 174.700 -0.016 0.000 1.117 98 T CA 0.002 62.089 62.100 -0.021 0.000 1.034 98 T CB -0.642 68.218 68.868 -0.013 0.000 0.968 98 T HN 0.464 nan 8.240 nan 0.000 0.526 99 N N 1.519 120.200 118.700 -0.033 0.000 2.454 99 N HA 0.070 4.810 4.740 0.000 0.000 0.260 99 N C 0.832 176.338 175.510 -0.007 0.000 1.218 99 N CA -0.050 52.987 53.050 -0.021 0.000 0.904 99 N CB 0.525 38.955 38.487 -0.095 0.000 1.065 99 N HN 0.235 nan 8.380 nan 0.000 0.462 100 R N 2.645 123.162 120.500 0.029 0.000 2.404 100 R HA 0.300 4.640 4.340 0.000 0.000 0.237 100 R C -0.019 176.316 176.300 0.057 0.000 0.907 100 R CA -0.312 55.807 56.100 0.032 0.000 1.063 100 R CB 0.298 30.617 30.300 0.033 0.000 1.134 100 R HN 0.557 nan 8.270 nan 0.000 0.529 101 I N 2.215 122.848 120.570 0.105 0.000 2.587 101 I HA -0.063 4.107 4.170 0.000 0.000 0.284 101 I C 1.152 177.358 176.117 0.148 0.000 1.134 101 I CA 0.489 61.882 61.300 0.155 0.000 1.410 101 I CB 0.925 39.093 38.000 0.281 0.000 1.392 101 I HN 0.062 nan 8.210 nan 0.000 0.545 102 K N 4.187 124.648 120.400 0.102 0.000 2.116 102 K HA -0.074 4.246 4.320 0.000 0.000 0.203 102 K C 0.931 177.592 176.600 0.101 0.000 1.052 102 K CA 0.493 56.827 56.287 0.078 0.000 0.952 102 K CB 0.023 32.553 32.500 0.050 0.000 0.729 102 K HN 0.570 nan 8.250 nan 0.000 0.446 103 Q N 2.271 122.131 119.800 0.101 0.000 2.395 103 Q HA -0.052 4.288 4.340 0.000 0.000 0.271 103 Q C -0.488 175.595 176.000 0.139 0.000 1.026 103 Q CA 0.240 56.089 55.803 0.076 0.000 0.900 103 Q CB 0.659 29.406 28.738 0.015 0.000 1.266 103 Q HN -0.069 nan 8.270 nan 0.000 0.430 104 K N 4.560 125.017 120.400 0.096 0.000 2.349 104 K HA 0.200 4.520 4.320 0.000 0.000 0.289 104 K C -1.092 175.514 176.600 0.009 0.000 1.064 104 K CA -0.081 56.283 56.287 0.129 0.000 0.947 104 K CB 0.252 32.801 32.500 0.082 0.000 1.007 104 K HN 0.534 nan 8.250 nan 0.000 0.478 105 I N 4.812 125.348 120.570 -0.058 0.000 2.389 105 I HA 0.117 4.287 4.170 0.000 0.000 0.288 105 I C 0.623 176.646 176.117 -0.157 0.000 0.999 105 I CA -0.881 60.197 61.300 -0.370 0.000 1.129 105 I CB 1.806 39.197 38.000 -1.014 0.000 1.288 105 I HN 0.707 nan 8.210 nan 0.000 0.444 106 T N 0.951 115.441 114.554 -0.107 0.000 2.816 106 T HA 0.212 4.562 4.350 0.000 0.000 0.282 106 T C 1.075 175.843 174.700 0.113 0.000 0.993 106 T CA -0.603 61.518 62.100 0.035 0.000 0.994 106 T CB 1.065 69.939 68.868 0.010 0.000 1.025 106 T HN 0.438 nan 8.240 nan 0.000 0.529 107 N N 1.078 119.879 118.700 0.168 0.000 2.069 107 N HA -0.124 4.617 4.740 0.000 0.000 0.191 107 N C 2.442 178.036 175.510 0.140 0.000 1.031 107 N CA 1.848 55.017 53.050 0.197 0.000 0.852 107 N CB -0.935 37.625 38.487 0.122 0.000 1.018 107 N HN 0.931 nan 8.380 nan 0.000 0.423 108 E N 0.989 121.228 120.200 0.066 0.000 2.150 108 E HA -0.054 4.296 4.350 0.000 0.000 0.193 108 E C 2.026 178.625 176.600 -0.002 0.000 0.985 108 E CA 1.242 57.662 56.400 0.033 0.000 0.814 108 E CB -0.588 29.120 29.700 0.013 0.000 0.752 108 E HN 0.403 nan 8.360 nan 0.000 0.466 109 M N -1.116 118.445 119.600 -0.065 0.000 2.175 109 M HA 0.087 4.567 4.480 0.000 0.000 0.264 109 M C 2.163 178.335 176.300 -0.214 0.000 1.063 109 M CA 1.269 56.463 55.300 -0.176 0.000 1.119 109 M CB -0.125 32.301 32.600 -0.290 0.000 1.377 109 M HN 0.371 nan 8.290 nan 0.000 0.415 110 F N 0.694 120.603 119.950 -0.068 0.000 2.126 110 F HA -0.200 4.328 4.527 0.000 0.000 0.299 110 F C 2.160 177.944 175.800 -0.027 0.000 1.096 110 F CA 1.449 59.413 58.000 -0.060 0.000 1.255 110 F CB -0.672 38.294 39.000 -0.057 0.000 0.997 110 F HN 0.041 nan 8.300 nan 0.000 0.479 111 I N -0.462 120.201 120.570 0.155 0.000 2.286 111 I HA -0.332 3.838 4.170 0.000 0.000 0.248 111 I C 2.249 178.394 176.117 0.046 0.000 1.115 111 I CA 1.356 62.709 61.300 0.088 0.000 1.392 111 I CB -0.633 37.405 38.000 0.064 0.000 1.065 111 I HN 0.225 nan 8.210 nan 0.000 0.418 112 Q N 0.134 119.943 119.800 0.014 0.000 2.226 112 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 112 Q C 2.252 178.252 176.000 0.000 0.000 0.975 112 Q CA 1.315 57.115 55.803 -0.005 0.000 0.866 112 Q CB -0.094 28.625 28.738 -0.033 0.000 0.915 112 Q HN 0.555 nan 8.270 nan 0.000 0.440 113 M N -0.361 119.240 119.600 0.003 0.000 2.460 113 M HA -0.110 4.371 4.480 0.000 0.000 0.263 113 M C 1.778 178.111 176.300 0.055 0.000 1.071 113 M CA 0.961 56.270 55.300 0.016 0.000 1.096 113 M CB -0.119 32.495 32.600 0.024 0.000 1.408 113 M HN 0.170 nan 8.290 nan 0.000 0.463 114 T N 0.065 114.658 114.554 0.065 0.000 2.699 114 T HA -0.246 4.104 4.350 0.000 0.000 0.268 114 T C 1.686 176.447 174.700 0.102 0.000 1.036 114 T CA 1.652 63.800 62.100 0.079 0.000 1.147 114 T CB -0.235 68.666 68.868 0.055 0.000 0.862 114 T HN 0.367 nan 8.240 nan 0.000 0.446 115 Q N 1.288 121.132 119.800 0.073 0.000 2.016 115 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 115 Q C -0.618 175.464 176.000 0.136 0.000 0.978 115 Q CA 1.466 57.327 55.803 0.096 0.000 0.833 115 Q CB -0.923 27.843 28.738 0.047 0.000 0.895 115 Q HN 0.360 nan 8.270 nan 0.000 0.427 116 P HA -0.130 nan 4.420 nan 0.000 0.218 116 P C 0.950 178.313 177.300 0.105 0.000 1.149 116 P CA 1.205 64.357 63.100 0.088 0.000 0.817 116 P CB -0.023 31.707 31.700 0.051 0.000 0.785 117 I N -1.480 119.155 120.570 0.107 0.000 2.163 117 I HA -0.267 3.903 4.170 0.000 0.000 0.240 117 I C 2.739 178.939 176.117 0.139 0.000 1.081 117 I CA 1.433 62.797 61.300 0.106 0.000 1.353 117 I CB -0.956 37.098 38.000 0.089 0.000 1.054 117 I HN -0.144 nan 8.210 nan 0.000 0.407 118 Y N 2.158 122.492 120.300 0.057 0.000 2.102 118 Y HA -0.375 4.176 4.550 0.001 0.000 0.280 118 Y C 2.201 178.135 175.900 0.057 0.000 1.178 118 Y CA 2.045 60.179 58.100 0.056 0.000 1.146 118 Y CB -0.368 38.117 38.460 0.040 0.000 0.968 118 Y HN 0.231 nan 8.280 nan 0.000 0.504 119 D N -0.777 119.710 120.400 0.145 0.000 2.178 119 D HA -0.165 4.476 4.640 0.000 0.000 0.201 119 D C 2.346 178.636 176.300 -0.017 0.000 0.980 119 D CA 1.717 55.756 54.000 0.065 0.000 0.842 119 D CB -0.468 40.399 40.800 0.111 0.000 0.948 119 D HN 0.506 nan 8.370 nan 0.000 0.472 120 S N -0.439 115.277 115.700 0.026 0.000 2.558 120 S HA 0.049 4.519 4.470 0.000 0.000 0.217 120 S C 1.032 175.650 174.600 0.029 0.000 0.975 120 S CA -0.297 57.936 58.200 0.054 0.000 0.912 120 S CB -0.277 63.027 63.200 0.174 0.000 0.776 120 S HN 0.097 nan 8.310 nan 0.000 0.526 121 L N 1.777 122.979 121.223 -0.035 0.000 2.485 121 L HA 0.324 4.664 4.340 0.000 0.000 0.275 121 L C 0.184 177.005 176.870 -0.081 0.000 1.207 121 L CA 0.362 55.181 54.840 -0.035 0.000 0.855 121 L CB 0.339 42.351 42.059 -0.078 0.000 1.114 121 L HN 0.292 nan 8.230 nan 0.000 0.485 122 M N 2.543 122.106 119.600 -0.062 0.000 2.464 122 M HA 0.299 4.779 4.480 0.000 0.000 0.308 122 M C -0.282 175.994 176.300 -0.041 0.000 1.127 122 M CA -0.597 54.659 55.300 -0.074 0.000 0.913 122 M CB 1.949 34.484 32.600 -0.108 0.000 1.689 122 M HN 0.514 nan 8.290 nan 0.000 0.445 123 N N 0.063 118.740 118.700 -0.038 0.000 2.671 123 N HA -0.120 4.620 4.740 0.000 0.000 0.261 123 N C -1.252 174.257 175.510 -0.002 0.000 1.053 123 N CA -0.129 52.909 53.050 -0.020 0.000 0.732 123 N CB -1.095 37.383 38.487 -0.016 0.000 0.887 123 N HN 0.311 nan 8.380 nan 0.000 0.546 124 V N 0.702 120.609 119.914 -0.011 0.000 2.372 124 V HA 0.130 4.250 4.120 0.000 0.000 0.261 124 V C 0.424 176.510 176.094 -0.013 0.000 1.055 124 V CA -0.260 62.038 62.300 -0.003 0.000 0.930 124 V CB 0.824 32.639 31.823 -0.013 0.000 1.031 124 V HN 0.242 nan 8.190 nan 0.000 0.479 125 D N 4.340 124.730 120.400 -0.016 0.000 2.264 125 D HA 0.193 4.833 4.640 0.000 0.000 0.250 125 D C 0.349 176.617 176.300 -0.053 0.000 1.113 125 D CA -0.312 53.671 54.000 -0.029 0.000 0.871 125 D CB 1.381 42.164 40.800 -0.029 0.000 1.167 125 D HN 0.381 nan 8.370 nan 0.000 0.447 126 R N 3.313 123.782 120.500 -0.051 0.000 2.248 126 R HA 0.145 4.485 4.340 0.000 0.000 0.337 126 R C 0.717 176.959 176.300 -0.097 0.000 1.085 126 R CA -0.266 55.788 56.100 -0.075 0.000 0.934 126 R CB 0.072 30.346 30.300 -0.042 0.000 1.034 126 R HN 0.470 nan 8.270 nan 0.000 0.465 127 L N 3.030 124.149 121.223 -0.174 0.000 2.446 127 L HA 0.283 4.624 4.340 0.000 0.000 0.219 127 L C 1.060 177.812 176.870 -0.197 0.000 1.116 127 L CA 0.395 55.122 54.840 -0.188 0.000 0.844 127 L CB 0.324 42.226 42.059 -0.262 0.000 0.970 127 L HN 0.768 nan 8.230 nan 0.000 0.457 128 G N -0.205 108.442 108.800 -0.254 0.000 2.667 128 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 128 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 128 G C -1.738 173.210 174.900 0.081 0.000 1.467 128 G CA -0.344 44.707 45.100 -0.082 0.000 0.852 128 G HN -0.226 nan 8.290 nan 0.000 0.521 129 I N 0.907 121.688 120.570 0.352 0.000 2.582 129 I HA 0.476 4.646 4.170 0.000 0.000 0.292 129 I C -1.461 174.963 176.117 0.512 0.000 1.066 129 I CA -1.007 60.527 61.300 0.390 0.000 1.053 129 I CB 1.911 40.029 38.000 0.197 0.000 1.241 129 I HN 0.653 nan 8.210 nan 0.000 0.421 130 Y N 6.941 127.466 120.300 0.376 0.000 2.406 130 Y HA 0.651 5.201 4.550 0.000 0.000 0.340 130 Y C -1.258 174.743 175.900 0.168 0.000 0.975 130 Y CA -0.808 57.376 58.100 0.140 0.000 1.056 130 Y CB 1.627 39.985 38.460 -0.170 0.000 1.210 130 Y HN 0.400 nan 8.280 nan 0.000 0.448 131 I N 6.134 126.270 120.570 -0.724 0.000 2.362 131 I HA 0.224 4.395 4.170 0.000 0.000 0.289 131 I C -0.400 175.156 176.117 -0.935 0.000 0.994 131 I CA -0.925 60.059 61.300 -0.527 0.000 1.158 131 I CB 1.329 39.188 38.000 -0.236 0.000 1.315 131 I HN 0.639 nan 8.210 nan 0.000 0.451 132 N N 9.251 127.634 118.700 -0.527 0.000 2.431 132 N HA 0.100 4.840 4.740 0.000 0.000 0.265 132 N C -1.529 173.912 175.510 -0.115 0.000 1.184 132 N CA -1.393 51.527 53.050 -0.217 0.000 0.943 132 N CB 1.415 39.989 38.487 0.145 0.000 1.080 132 N HN 0.372 nan 8.380 nan 0.000 0.477 133 P HA -0.067 nan 4.420 nan 0.000 0.223 133 P C 0.410 177.707 177.300 -0.005 0.000 1.151 133 P CA 0.901 63.971 63.100 -0.050 0.000 0.787 133 P CB 0.541 32.221 31.700 -0.034 0.000 0.788 134 N N 0.927 119.639 118.700 0.020 0.000 2.250 134 N HA -0.069 4.672 4.740 0.000 0.000 0.181 134 N C 1.169 176.707 175.510 0.046 0.000 1.017 134 N CA 1.219 54.289 53.050 0.033 0.000 0.866 134 N CB -0.483 38.029 38.487 0.042 0.000 0.985 134 N HN 0.371 nan 8.380 nan 0.000 0.429 135 N N -0.250 118.490 118.700 0.067 0.000 2.170 135 N HA 0.005 4.745 4.740 0.000 0.000 0.222 135 N C -0.446 175.118 175.510 0.090 0.000 1.218 135 N CA 0.161 53.267 53.050 0.094 0.000 0.889 135 N CB 0.187 38.766 38.487 0.153 0.000 1.083 135 N HN -0.185 nan 8.380 nan 0.000 0.520 136 E N -0.736 119.489 120.200 0.043 0.000 2.660 136 E HA -0.275 4.075 4.350 0.000 0.000 0.260 136 E C -0.215 176.397 176.600 0.019 0.000 1.122 136 E CA 1.329 57.738 56.400 0.015 0.000 0.755 136 E CB -2.417 27.293 29.700 0.017 0.000 1.345 136 E HN 0.839 nan 8.360 nan 0.000 0.421 137 E N -0.451 119.771 120.200 0.036 0.000 2.354 137 E HA 0.362 4.712 4.350 0.000 0.000 0.269 137 E C -0.299 176.298 176.600 -0.004 0.000 1.036 137 E CA -0.359 56.013 56.400 -0.047 0.000 0.876 137 E CB 1.172 30.794 29.700 -0.131 0.000 1.009 137 E HN 0.148 nan 8.360 nan 0.000 0.416 138 V N 5.364 125.218 119.914 -0.099 0.000 2.398 138 V HA 0.322 4.442 4.120 0.000 0.000 0.286 138 V C -0.719 175.325 176.094 -0.083 0.000 1.026 138 V CA -0.462 61.832 62.300 -0.009 0.000 0.868 138 V CB 0.653 32.462 31.823 -0.023 0.000 0.982 138 V HN 0.540 nan 8.190 nan 0.000 0.443 139 F N 2.907 122.941 119.950 0.139 0.000 2.450 139 F HA 0.795 5.323 4.527 0.000 0.000 0.332 139 F C 0.462 176.453 175.800 0.318 0.000 1.093 139 F CA -0.507 57.643 58.000 0.250 0.000 1.003 139 F CB 1.903 41.125 39.000 0.370 0.000 1.151 139 F HN 0.528 nan 8.300 nan 0.000 0.474 140 A N 3.389 126.403 122.820 0.324 0.000 2.355 140 A HA 0.770 5.090 4.320 0.000 0.000 0.317 140 A C -1.884 175.648 177.584 -0.085 0.000 1.094 140 A CA -0.669 51.438 52.037 0.117 0.000 0.764 140 A CB 1.385 20.405 19.000 0.032 0.000 1.230 140 A HN 0.693 nan 8.150 nan 0.000 0.448 141 L N 3.822 124.754 121.223 -0.486 0.000 2.287 141 L HA 0.761 5.101 4.340 0.000 0.000 0.287 141 L C -0.339 176.298 176.870 -0.389 0.000 1.022 141 L CA -0.363 54.075 54.840 -0.670 0.000 0.814 141 L CB 1.512 42.666 42.059 -1.508 0.000 1.217 141 L HN 0.904 nan 8.230 nan 0.000 0.420 142 V N 2.891 122.664 119.914 -0.235 0.000 3.001 142 V HA 0.773 4.893 4.120 0.000 0.000 0.314 142 V C -0.814 175.208 176.094 -0.120 0.000 1.099 142 V CA -0.919 61.294 62.300 -0.145 0.000 0.989 142 V CB 1.943 33.726 31.823 -0.068 0.000 1.040 142 V HN 0.962 nan 8.190 nan 0.000 0.434 143 R N 2.093 122.547 120.500 -0.077 0.000 2.515 143 R HA 0.760 5.100 4.340 0.000 0.000 0.291 143 R C -0.610 175.706 176.300 0.028 0.000 1.046 143 R CA -0.126 55.951 56.100 -0.038 0.000 0.914 143 R CB 1.870 32.133 30.300 -0.062 0.000 1.191 143 R HN 1.357 nan 8.270 nan 0.000 0.435 144 A N 4.252 127.128 122.820 0.094 0.000 2.404 144 A HA 0.242 4.562 4.320 0.000 0.000 0.273 144 A C 0.693 178.448 177.584 0.286 0.000 1.144 144 A CA -0.387 51.766 52.037 0.192 0.000 0.806 144 A CB 0.425 19.617 19.000 0.320 0.000 1.080 144 A HN 1.010 nan 8.150 nan 0.000 0.509 145 R N 2.051 122.657 120.500 0.176 0.000 2.115 145 R HA 0.072 4.413 4.340 0.000 0.000 0.230 145 R C 1.055 177.487 176.300 0.219 0.000 1.111 145 R CA 1.158 57.364 56.100 0.176 0.000 0.976 145 R CB 0.145 30.488 30.300 0.072 0.000 0.870 145 R HN 0.834 nan 8.270 nan 0.000 0.445 146 G N -0.657 108.167 108.800 0.041 0.000 2.554 146 G HA2 0.437 4.398 3.960 0.000 0.000 0.306 146 G HA3 0.437 4.398 3.960 0.000 0.000 0.306 146 G C -1.669 172.929 174.900 -0.504 0.000 1.320 146 G CA -0.730 44.138 45.100 -0.387 0.000 0.800 146 G HN 0.121 nan 8.290 nan 0.000 0.481 147 F N -1.109 118.384 119.950 -0.762 0.000 2.686 147 F HA 0.783 5.310 4.527 0.000 0.000 0.311 147 F C -1.724 173.904 175.800 -0.286 0.000 1.128 147 F CA -1.727 55.989 58.000 -0.473 0.000 0.946 147 F CB 1.773 40.472 39.000 -0.502 0.000 1.336 147 F HN 0.485 nan 8.300 nan 0.000 0.457 148 D N 1.888 122.057 120.400 -0.385 0.000 2.396 148 D HA 0.230 4.870 4.640 0.000 0.000 0.225 148 D C 0.870 176.955 176.300 -0.359 0.000 1.121 148 D CA -0.270 53.492 54.000 -0.397 0.000 0.853 148 D CB 1.423 42.118 40.800 -0.175 0.000 1.043 148 D HN 0.730 nan 8.370 nan 0.000 0.500 149 K N 2.717 122.770 120.400 -0.578 0.000 2.063 149 K HA -0.187 4.133 4.320 0.000 0.000 0.208 149 K C 0.685 177.268 176.600 -0.029 0.000 1.048 149 K CA 1.486 57.626 56.287 -0.245 0.000 0.928 149 K CB 0.205 32.553 32.500 -0.254 0.000 0.713 149 K HN 0.456 nan 8.250 nan 0.000 0.442 150 D N 0.103 120.465 120.400 -0.064 0.000 2.117 150 D HA -0.104 4.536 4.640 0.000 0.000 0.198 150 D C 1.765 178.080 176.300 0.025 0.000 0.982 150 D CA 1.294 55.291 54.000 -0.005 0.000 0.828 150 D CB -0.226 40.562 40.800 -0.021 0.000 0.967 150 D HN 0.354 nan 8.370 nan 0.000 0.464 151 A N 0.716 123.541 122.820 0.009 0.000 1.902 151 A HA -0.130 4.190 4.320 0.000 0.000 0.217 151 A C 2.125 179.750 177.584 0.067 0.000 1.181 151 A CA 0.931 52.988 52.037 0.032 0.000 0.623 151 A CB -0.683 18.326 19.000 0.016 0.000 0.818 151 A HN 0.233 nan 8.150 nan 0.000 0.443 152 L N 0.275 121.562 121.223 0.106 0.000 2.017 152 L HA -0.131 4.209 4.340 0.000 0.000 0.208 152 L C 2.550 179.461 176.870 0.069 0.000 1.073 152 L CA 2.709 57.626 54.840 0.128 0.000 0.745 152 L CB -0.772 41.435 42.059 0.247 0.000 0.894 152 L HN 0.323 nan 8.230 nan 0.000 0.432 153 S N -0.652 115.091 115.700 0.071 0.000 2.356 153 S HA -0.256 4.214 4.470 0.000 0.000 0.223 153 S C 1.873 176.514 174.600 0.068 0.000 1.032 153 S CA 1.473 59.682 58.200 0.014 0.000 1.005 153 S CB -0.450 62.805 63.200 0.092 0.000 0.867 153 S HN 0.567 nan 8.310 nan 0.000 0.449 154 E N 0.890 121.176 120.200 0.143 0.000 2.058 154 E HA -0.146 4.205 4.350 0.000 0.000 0.194 154 E C 2.218 178.883 176.600 0.109 0.000 0.997 154 E CA 1.214 57.709 56.400 0.159 0.000 0.801 154 E CB -0.518 29.237 29.700 0.092 0.000 0.746 154 E HN 0.520 nan 8.360 nan 0.000 0.450 155 G N 0.711 109.550 108.800 0.065 0.000 2.418 155 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 155 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 155 G C 1.530 176.439 174.900 0.016 0.000 1.158 155 G CA 0.779 45.906 45.100 0.045 0.000 0.771 155 G HN 0.201 nan 8.290 nan 0.000 0.545 156 L N -0.431 120.775 121.223 -0.029 0.000 2.093 156 L HA -0.027 4.314 4.340 0.000 0.000 0.208 156 L C 2.709 179.521 176.870 -0.098 0.000 1.085 156 L CA 0.743 55.528 54.840 -0.091 0.000 0.755 156 L CB -0.573 41.396 42.059 -0.150 0.000 0.904 156 L HN 0.208 nan 8.230 nan 0.000 0.435 157 H N 0.187 119.255 119.070 -0.003 0.000 2.422 157 H HA -0.133 4.423 4.556 0.000 0.000 0.298 157 H C 2.316 177.638 175.328 -0.010 0.000 1.098 157 H CA 1.333 57.378 56.048 -0.006 0.000 1.315 157 H CB 0.007 29.769 29.762 0.000 0.000 1.382 157 H HN 0.168 nan 8.280 nan 0.000 0.523 158 K N 0.927 121.389 120.400 0.105 0.000 2.366 158 K HA 0.020 4.340 4.320 0.000 0.000 0.198 158 K C 1.850 178.465 176.600 0.024 0.000 1.044 158 K CA 0.864 57.185 56.287 0.057 0.000 0.973 158 K CB -0.344 32.183 32.500 0.046 0.000 0.767 158 K HN 0.566 nan 8.250 nan 0.000 0.475 159 M N -0.913 118.689 119.600 0.004 0.000 2.859 159 M HA 0.431 4.911 4.480 0.000 0.000 0.297 159 M C -0.178 176.102 176.300 -0.034 0.000 1.268 159 M CA -0.218 55.069 55.300 -0.021 0.000 1.003 159 M CB 0.214 32.791 32.600 -0.038 0.000 1.308 159 M HN -0.014 nan 8.290 nan 0.000 0.502 160 S N 0.110 115.803 115.700 -0.012 0.000 3.635 160 S HA -0.112 4.358 4.470 0.000 0.000 0.328 160 S C 0.006 174.582 174.600 -0.039 0.000 1.135 160 S CA 0.410 58.601 58.200 -0.016 0.000 0.942 160 S CB -2.377 60.810 63.200 -0.021 0.000 0.930 160 S HN 0.731 nan 8.310 nan 0.000 0.512 161 L N 2.094 123.288 121.223 -0.049 0.000 2.326 161 L HA 0.404 4.745 4.340 0.000 0.000 0.278 161 L C 0.830 177.692 176.870 -0.014 0.000 1.092 161 L CA -0.818 53.978 54.840 -0.073 0.000 0.810 161 L CB 0.539 42.522 42.059 -0.127 0.000 1.153 161 L HN 0.294 nan 8.230 nan 0.000 0.439 162 D N 1.490 121.885 120.400 -0.008 0.000 2.371 162 D HA -0.016 4.624 4.640 0.000 0.000 0.242 162 D C 0.666 176.998 176.300 0.054 0.000 1.218 162 D CA -0.397 53.622 54.000 0.032 0.000 0.945 162 D CB 0.496 41.309 40.800 0.023 0.000 1.137 162 D HN 0.287 nan 8.370 nan 0.000 0.464 163 N N -0.236 118.520 118.700 0.094 0.000 2.104 163 N HA -0.213 4.528 4.740 0.000 0.000 0.190 163 N C 1.422 176.978 175.510 0.076 0.000 1.024 163 N CA 1.054 54.187 53.050 0.138 0.000 0.853 163 N CB -0.338 38.220 38.487 0.118 0.000 1.008 163 N HN 0.612 nan 8.380 nan 0.000 0.424 164 Q N 0.459 120.289 119.800 0.049 0.000 2.079 164 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 164 Q C 1.829 177.844 176.000 0.024 0.000 0.974 164 Q CA 1.484 57.310 55.803 0.038 0.000 0.840 164 Q CB -0.075 28.686 28.738 0.038 0.000 0.898 164 Q HN 0.345 nan 8.270 nan 0.000 0.430 165 A N 0.108 122.932 122.820 0.007 0.000 1.877 165 A HA -0.139 4.182 4.320 0.000 0.000 0.216 165 A C 2.259 179.812 177.584 -0.051 0.000 1.186 165 A CA 1.643 53.669 52.037 -0.018 0.000 0.620 165 A CB -0.781 18.187 19.000 -0.054 0.000 0.822 165 A HN 0.288 nan 8.150 nan 0.000 0.443 166 V N -0.084 119.775 119.914 -0.091 0.000 2.343 166 V HA -0.223 3.898 4.120 0.000 0.000 0.247 166 V C 2.884 178.930 176.094 -0.081 0.000 1.051 166 V CA 2.362 64.558 62.300 -0.172 0.000 1.036 166 V CB -0.839 30.712 31.823 -0.454 0.000 0.654 166 V HN 0.727 nan 8.190 nan 0.000 0.451 167 S N -0.300 115.387 115.700 -0.022 0.000 2.368 167 S HA -0.143 4.327 4.470 0.000 0.000 0.225 167 S C 1.935 176.553 174.600 0.029 0.000 1.030 167 S CA 1.710 59.923 58.200 0.022 0.000 0.999 167 S CB -0.353 62.875 63.200 0.046 0.000 0.844 167 S HN 0.529 nan 8.310 nan 0.000 0.459 168 I N 0.879 121.465 120.570 0.027 0.000 2.353 168 I HA -0.087 4.083 4.170 0.000 0.000 0.248 168 I C 2.271 178.411 176.117 0.039 0.000 1.119 168 I CA 0.793 62.118 61.300 0.041 0.000 1.417 168 I CB -0.299 37.732 38.000 0.052 0.000 1.078 168 I HN 0.301 nan 8.210 nan 0.000 0.421 169 L N -0.038 121.196 121.223 0.019 0.000 2.046 169 L HA -0.205 4.135 4.340 0.000 0.000 0.208 169 L C 2.575 179.456 176.870 0.018 0.000 1.077 169 L CA 1.099 55.948 54.840 0.015 0.000 0.747 169 L CB -0.554 41.493 42.059 -0.020 0.000 0.896 169 L HN 0.074 nan 8.230 nan 0.000 0.432 170 V N -0.096 119.835 119.914 0.028 0.000 2.358 170 V HA -0.273 3.847 4.120 0.000 0.000 0.246 170 V C 2.727 178.891 176.094 0.116 0.000 1.047 170 V CA 1.729 64.078 62.300 0.081 0.000 1.035 170 V CB -0.810 31.075 31.823 0.103 0.000 0.658 170 V HN 0.482 nan 8.190 nan 0.000 0.452 171 A N 0.070 122.945 122.820 0.091 0.000 1.940 171 A HA -0.272 4.048 4.320 0.000 0.000 0.219 171 A C 2.219 179.854 177.584 0.085 0.000 1.176 171 A CA 2.325 54.419 52.037 0.096 0.000 0.631 171 A CB -0.475 18.568 19.000 0.071 0.000 0.814 171 A HN 0.463 nan 8.150 nan 0.000 0.446 172 K N -0.097 120.338 120.400 0.058 0.000 2.057 172 K HA -0.032 4.288 4.320 0.000 0.000 0.206 172 K C 1.657 178.270 176.600 0.022 0.000 1.050 172 K CA 1.736 58.047 56.287 0.040 0.000 0.935 172 K CB -0.680 31.839 32.500 0.033 0.000 0.715 172 K HN 0.196 nan 8.250 nan 0.000 0.439 173 V N 1.469 121.373 119.914 -0.018 0.000 2.343 173 V HA -0.226 3.894 4.120 0.000 0.000 0.247 173 V C 2.071 178.179 176.094 0.022 0.000 1.051 173 V CA 2.070 64.293 62.300 -0.129 0.000 1.036 173 V CB -0.490 31.084 31.823 -0.414 0.000 0.654 173 V HN 0.402 nan 8.190 nan 0.000 0.451 174 E N -0.160 120.154 120.200 0.190 0.000 2.070 174 E HA -0.291 4.059 4.350 0.000 0.000 0.197 174 E C 2.358 179.120 176.600 0.270 0.000 1.004 174 E CA 1.518 58.149 56.400 0.385 0.000 0.805 174 E CB -0.242 29.641 29.700 0.305 0.000 0.744 174 E HN 0.585 nan 8.360 nan 0.000 0.451 175 E N 1.155 121.448 120.200 0.155 0.000 2.077 175 E HA -0.207 4.144 4.350 0.000 0.000 0.193 175 E C 2.133 178.783 176.600 0.084 0.000 0.989 175 E CA 0.899 57.362 56.400 0.106 0.000 0.800 175 E CB -0.157 29.581 29.700 0.063 0.000 0.746 175 E HN 0.271 nan 8.360 nan 0.000 0.452 176 I N 0.116 120.711 120.570 0.043 0.000 2.151 176 I HA -0.304 3.866 4.170 0.000 0.000 0.243 176 I C 2.317 178.371 176.117 -0.105 0.000 1.080 176 I CA 1.359 62.617 61.300 -0.070 0.000 1.339 176 I CB -0.343 37.555 38.000 -0.171 0.000 1.039 176 I HN 0.066 nan 8.210 nan 0.000 0.409 177 F N 0.526 120.497 119.950 0.036 0.000 2.146 177 F HA -0.225 4.303 4.527 0.000 0.000 0.298 177 F C 2.822 178.673 175.800 0.085 0.000 1.096 177 F CA 1.409 59.460 58.000 0.086 0.000 1.275 177 F CB -0.753 38.355 39.000 0.179 0.000 1.008 177 F HN -0.216 nan 8.300 nan 0.000 0.480 178 K N -0.174 120.382 120.400 0.261 0.000 2.063 178 K HA -0.154 4.167 4.320 0.000 0.000 0.208 178 K C 0.977 177.641 176.600 0.107 0.000 1.048 178 K CA 1.857 58.242 56.287 0.164 0.000 0.928 178 K CB -0.743 31.835 32.500 0.130 0.000 0.713 178 K HN 0.226 nan 8.250 nan 0.000 0.442 179 D N 0.319 120.766 120.400 0.078 0.000 2.388 179 D HA 0.106 4.746 4.640 0.000 0.000 0.221 179 D C -0.078 176.240 176.300 0.029 0.000 1.133 179 D CA 0.190 54.217 54.000 0.045 0.000 0.831 179 D CB 0.203 41.020 40.800 0.028 0.000 0.962 179 D HN 0.457 nan 8.370 nan 0.000 0.502 180 S N -0.400 115.322 115.700 0.037 0.000 2.531 180 S HA 0.396 4.866 4.470 0.000 0.000 0.279 180 S C 1.146 175.792 174.600 0.076 0.000 1.305 180 S CA -0.924 57.290 58.200 0.023 0.000 1.058 180 S CB 1.064 64.264 63.200 -0.000 0.000 0.899 180 S HN 0.154 nan 8.310 nan 0.000 0.493 181 V N 0.000 119.980 119.914 0.110 0.000 2.409 181 V HA 0.000 4.120 4.120 0.000 0.000 0.244 181 V CA 0.000 62.404 62.300 0.173 0.000 1.235 181 V CB 0.000 nan 31.823 nan 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556