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 3aqg_1_A DATA FIRST_RESID 54 DATA SEQUENCE KMYGPGGGKY FSTTEDYDHE ITGLRVSVGL LLVKSVQVKL GDSWDVKLGA DATA SEQUENCE LGGNTQEVTL QPGEYITKVF VAFQAFLRGM VMYTSKDRYF YFGKLDGQIS DATA SEQUENCE SAYPSQEGQV LVGIYGQYQL LGIKSIGFEW NYP 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 54 K HA 0.000 nan 4.320 nan 0.000 0.191 54 K C 0.000 176.396 176.600 -0.340 0.000 0.988 54 K CA 0.000 56.236 56.287 -0.086 0.000 0.838 54 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 55 M N 1.827 121.166 119.600 -0.435 0.000 2.167 55 M HA 0.442 4.909 4.480 -0.021 0.000 0.333 55 M C -1.676 174.297 176.300 -0.544 0.000 1.030 55 M CA -0.418 54.654 55.300 -0.380 0.000 0.963 55 M CB 0.873 33.392 32.600 -0.135 0.000 1.589 55 M HN 0.204 nan 8.290 nan 0.000 0.431 56 Y N 3.211 123.467 120.300 -0.073 0.000 2.409 56 Y HA 0.877 5.414 4.550 -0.022 0.000 0.339 56 Y C 0.737 176.330 175.900 -0.512 0.000 1.033 56 Y CA -0.477 57.542 58.100 -0.135 0.000 1.094 56 Y CB 1.764 40.265 38.460 0.069 0.000 1.210 56 Y HN 0.915 nan 8.280 nan 0.000 0.456 57 G N 2.413 110.901 108.800 -0.520 0.000 2.462 57 G HA2 -0.086 3.862 3.960 -0.021 0.000 0.685 57 G HA3 -0.086 3.862 3.960 -0.021 0.000 0.685 57 G C -2.392 172.210 174.900 -0.497 0.000 1.295 57 G CA -0.940 43.493 45.100 -1.113 0.000 0.941 57 G HN 0.410 nan 8.290 nan 0.000 0.554 58 P HA 0.269 nan 4.420 nan 0.000 0.222 58 P C 1.548 178.742 177.300 -0.176 0.000 1.153 58 P CA 2.302 65.276 63.100 -0.210 0.000 0.798 58 P CB -0.196 31.403 31.700 -0.167 0.000 0.796 59 G N -0.728 107.954 108.800 -0.197 0.000 2.698 59 G HA2 0.270 4.218 3.960 -0.021 0.000 0.233 59 G HA3 0.270 4.218 3.960 -0.021 0.000 0.233 59 G C 0.113 174.970 174.900 -0.072 0.000 1.352 59 G CA -0.135 44.896 45.100 -0.114 0.000 0.879 59 G HN 0.788 nan 8.290 nan 0.000 0.567 60 G N -2.176 106.600 108.800 -0.040 0.000 2.777 60 G HA2 0.545 4.493 3.960 -0.021 0.000 0.686 60 G HA3 0.545 4.493 3.960 -0.021 0.000 0.686 60 G C 1.060 175.955 174.900 -0.009 0.000 1.177 60 G CA 0.591 45.676 45.100 -0.026 0.000 0.775 60 G HN 3.213 nan 8.290 nan 0.000 0.613 61 G N 0.539 109.329 108.800 -0.017 0.000 2.302 61 G HA2 0.501 4.448 3.960 -0.021 0.000 0.276 61 G HA3 0.501 4.448 3.960 -0.021 0.000 0.276 61 G C -0.533 174.306 174.900 -0.102 0.000 1.316 61 G CA 0.216 45.281 45.100 -0.058 0.000 0.988 61 G HN 1.256 nan 8.290 nan 0.000 0.479 62 K N -0.159 120.074 120.400 -0.278 0.000 2.183 62 K HA 0.550 4.857 4.320 -0.021 0.000 0.274 62 K C -1.012 175.560 176.600 -0.047 0.000 1.009 62 K CA -0.690 55.459 56.287 -0.230 0.000 0.888 62 K CB 1.049 33.280 32.500 -0.448 0.000 1.078 62 K HN 0.529 nan 8.250 nan 0.000 0.459 63 Y N 5.114 125.404 120.300 -0.016 0.000 2.359 63 Y HA 0.189 4.727 4.550 -0.021 0.000 0.330 63 Y C -0.625 175.394 175.900 0.198 0.000 1.143 63 Y CA -0.002 58.116 58.100 0.030 0.000 1.318 63 Y CB 0.369 38.806 38.460 -0.038 0.000 1.234 63 Y HN 0.482 nan 8.280 nan 0.000 0.522 64 F N 1.982 121.859 119.950 -0.122 0.000 2.611 64 F HA 0.821 5.337 4.527 -0.019 0.000 0.324 64 F C -0.868 174.881 175.800 -0.086 0.000 1.061 64 F CA -1.120 56.897 58.000 0.027 0.000 0.954 64 F CB 1.733 40.792 39.000 0.099 0.000 1.301 64 F HN 0.318 nan 8.300 nan 0.000 0.482 65 S N 0.376 116.204 115.700 0.213 0.000 2.543 65 S HA 0.479 4.936 4.470 -0.021 0.000 0.273 65 S C -0.834 173.894 174.600 0.213 0.000 1.152 65 S CA -0.370 57.923 58.200 0.156 0.000 0.910 65 S CB 1.152 64.460 63.200 0.180 0.000 1.105 65 S HN 1.216 nan 8.310 nan 0.000 0.465 66 T N 2.029 116.691 114.554 0.179 0.000 2.918 66 T HA 0.381 4.718 4.350 -0.021 0.000 0.302 66 T C 0.290 175.051 174.700 0.101 0.000 1.045 66 T CA -0.189 61.990 62.100 0.131 0.000 1.114 66 T CB 0.240 69.165 68.868 0.096 0.000 0.965 66 T HN 0.578 nan 8.240 nan 0.000 0.540 67 T N 3.658 118.259 114.554 0.079 0.000 2.829 67 T HA 0.113 4.450 4.350 -0.021 0.000 0.293 67 T C 0.183 174.921 174.700 0.063 0.000 0.970 67 T CA 0.102 62.241 62.100 0.064 0.000 1.168 67 T CB -0.052 68.841 68.868 0.043 0.000 0.911 67 T HN 0.632 nan 8.240 nan 0.000 0.535 68 E N 2.665 122.910 120.200 0.074 0.000 2.145 68 E HA 0.330 4.667 4.350 -0.021 0.000 0.270 68 E C -0.852 175.809 176.600 0.101 0.000 0.906 68 E CA -0.692 55.760 56.400 0.087 0.000 0.761 68 E CB 1.323 31.077 29.700 0.091 0.000 1.116 68 E HN 0.453 nan 8.360 nan 0.000 0.408 69 D N 1.966 122.434 120.400 0.113 0.000 2.780 69 D HA 0.199 4.826 4.640 -0.021 0.000 0.242 69 D C -1.246 175.147 176.300 0.155 0.000 1.135 69 D CA -0.589 53.471 54.000 0.100 0.000 0.859 69 D CB 0.931 41.795 40.800 0.106 0.000 1.530 69 D HN 0.278 nan 8.370 nan 0.000 0.493 70 Y N 0.311 120.642 120.300 0.051 0.000 2.316 70 Y HA 0.432 4.970 4.550 -0.021 0.000 0.324 70 Y C 0.830 176.694 175.900 -0.060 0.000 1.267 70 Y CA -0.844 57.266 58.100 0.017 0.000 1.311 70 Y CB 0.640 39.107 38.460 0.013 0.000 1.267 70 Y HN 0.329 nan 8.280 nan 0.000 0.516 71 D N -1.545 118.876 120.400 0.035 0.000 2.837 71 D HA -0.263 4.364 4.640 -0.021 0.000 0.195 71 D C -0.833 175.229 176.300 -0.396 0.000 1.033 71 D CA 1.760 55.629 54.000 -0.219 0.000 1.021 71 D CB -1.700 38.856 40.800 -0.406 0.000 1.101 71 D HN 0.930 nan 8.370 nan 0.000 0.431 72 H N 0.333 119.416 119.070 0.023 0.000 2.877 72 H HA 0.431 4.975 4.556 -0.020 0.000 0.347 72 H C -0.111 175.232 175.328 0.025 0.000 1.042 72 H CA -0.784 55.264 56.048 -0.000 0.000 1.276 72 H CB 1.601 31.338 29.762 -0.041 0.000 1.681 72 H HN 0.046 nan 8.280 nan 0.000 0.521 73 E N 3.384 123.673 120.200 0.147 0.000 2.299 73 E HA 0.394 4.731 4.350 -0.021 0.000 0.260 73 E C -0.411 176.207 176.600 0.029 0.000 0.944 73 E CA -1.070 55.395 56.400 0.109 0.000 0.815 73 E CB 2.148 31.943 29.700 0.158 0.000 1.252 73 E HN 0.411 nan 8.360 nan 0.000 0.418 74 I N 2.318 122.904 120.570 0.027 0.000 2.872 74 I HA -0.124 4.033 4.170 -0.021 0.000 0.287 74 I C 1.026 177.095 176.117 -0.080 0.000 1.197 74 I CA 0.632 61.910 61.300 -0.036 0.000 1.390 74 I CB -0.201 37.810 38.000 0.019 0.000 1.400 74 I HN 0.707 nan 8.210 nan 0.000 0.544 75 T N 1.330 115.784 114.554 -0.167 0.000 2.990 75 T HA 0.375 4.712 4.350 -0.021 0.000 0.250 75 T C 0.672 175.258 174.700 -0.190 0.000 1.041 75 T CA 0.168 62.163 62.100 -0.174 0.000 1.010 75 T CB 0.826 69.576 68.868 -0.195 0.000 1.003 75 T HN 0.731 nan 8.240 nan 0.000 0.499 76 G N 0.268 108.909 108.800 -0.264 0.000 2.606 76 G HA2 0.656 4.604 3.960 -0.021 0.000 0.300 76 G HA3 0.656 4.604 3.960 -0.021 0.000 0.300 76 G C -2.484 172.346 174.900 -0.116 0.000 1.360 76 G CA -0.810 44.174 45.100 -0.193 0.000 0.783 76 G HN 0.446 nan 8.290 nan 0.000 0.484 77 L N -1.203 120.120 121.223 0.167 0.000 2.653 77 L HA 0.803 5.130 4.340 -0.021 0.000 0.257 77 L C -1.411 175.606 176.870 0.246 0.000 0.969 77 L CA -0.834 54.157 54.840 0.250 0.000 0.869 77 L CB 2.220 44.311 42.059 0.054 0.000 1.439 77 L HN 0.692 nan 8.230 nan 0.000 0.414 78 R N 2.223 122.778 120.500 0.092 0.000 2.538 78 R HA 0.752 5.079 4.340 -0.021 0.000 0.292 78 R C -1.796 174.369 176.300 -0.225 0.000 1.008 78 R CA -0.668 55.373 56.100 -0.098 0.000 0.896 78 R CB 2.487 32.636 30.300 -0.251 0.000 1.187 78 R HN 0.313 nan 8.270 nan 0.000 0.440 79 V N 1.880 121.607 119.914 -0.312 0.000 2.540 79 V HA 0.372 4.479 4.120 -0.021 0.000 0.302 79 V C -0.279 175.705 176.094 -0.183 0.000 1.035 79 V CA -0.759 61.321 62.300 -0.367 0.000 0.873 79 V CB 2.139 33.514 31.823 -0.747 0.000 0.992 79 V HN 0.742 nan 8.190 nan 0.000 0.428 80 S N 3.640 119.237 115.700 -0.173 0.000 2.452 80 S HA 0.617 5.074 4.470 -0.021 0.000 0.284 80 S C -0.306 174.238 174.600 -0.093 0.000 1.171 80 S CA -0.489 57.636 58.200 -0.125 0.000 1.064 80 S CB 1.193 64.302 63.200 -0.152 0.000 0.967 80 S HN 0.519 nan 8.310 nan 0.000 0.484 81 V N 2.855 122.739 119.914 -0.049 0.000 2.487 81 V HA 0.661 4.768 4.120 -0.021 0.000 0.298 81 V C 0.961 177.031 176.094 -0.039 0.000 1.028 81 V CA -0.844 61.440 62.300 -0.027 0.000 0.860 81 V CB 1.293 33.134 31.823 0.030 0.000 0.991 81 V HN 0.879 nan 8.190 nan 0.000 0.427 82 G N 2.089 110.858 108.800 -0.053 0.000 2.580 82 G HA2 0.258 4.205 3.960 -0.021 0.000 0.225 82 G HA3 0.258 4.205 3.960 -0.021 0.000 0.225 82 G C 0.870 175.748 174.900 -0.036 0.000 1.521 82 G CA -0.485 44.582 45.100 -0.055 0.000 1.068 82 G HN 0.561 nan 8.290 nan 0.000 0.564 83 L N -1.179 120.022 121.223 -0.036 0.000 2.083 83 L HA -0.015 4.312 4.340 -0.021 0.000 0.209 83 L C 2.358 179.220 176.870 -0.013 0.000 1.083 83 L CA 1.415 56.241 54.840 -0.023 0.000 0.752 83 L CB -0.333 41.712 42.059 -0.022 0.000 0.899 83 L HN 0.256 nan 8.230 nan 0.000 0.433 84 L N -1.821 119.391 121.223 -0.018 0.000 2.641 84 L HA 0.238 4.565 4.340 -0.021 0.000 0.207 84 L C 0.716 177.586 176.870 0.001 0.000 1.049 84 L CA 0.668 55.508 54.840 0.000 0.000 0.866 84 L CB -0.365 41.700 42.059 0.009 0.000 1.264 84 L HN -0.023 nan 8.230 nan 0.000 0.483 85 L N 0.063 121.266 121.223 -0.033 0.000 2.325 85 L HA 0.423 4.751 4.340 -0.021 0.000 0.279 85 L C -0.073 176.768 176.870 -0.048 0.000 1.054 85 L CA -0.863 53.954 54.840 -0.039 0.000 0.804 85 L CB 1.667 43.655 42.059 -0.119 0.000 1.200 85 L HN -0.320 nan 8.230 nan 0.000 0.436 86 V N 3.090 122.984 119.914 -0.034 0.000 2.409 86 V HA -0.025 4.082 4.120 -0.021 0.000 0.270 86 V C 1.031 177.080 176.094 -0.076 0.000 1.019 86 V CA 0.200 62.469 62.300 -0.052 0.000 1.066 86 V CB 0.422 32.215 31.823 -0.050 0.000 1.021 86 V HN 0.726 nan 8.190 nan 0.000 0.476 87 K N 2.848 123.179 120.400 -0.115 0.000 2.098 87 K HA 0.068 4.375 4.320 -0.021 0.000 0.203 87 K C 0.737 177.196 176.600 -0.235 0.000 1.051 87 K CA 0.916 57.111 56.287 -0.154 0.000 0.957 87 K CB 0.212 32.618 32.500 -0.156 0.000 0.738 87 K HN 0.861 nan 8.250 nan 0.000 0.447 88 S N -1.181 114.364 115.700 -0.258 0.000 2.552 88 S HA 0.535 4.992 4.470 -0.021 0.000 0.272 88 S C -0.961 173.454 174.600 -0.308 0.000 1.150 88 S CA -0.857 57.123 58.200 -0.367 0.000 0.849 88 S CB 1.115 64.096 63.200 -0.364 0.000 1.113 88 S HN 0.029 nan 8.310 nan 0.000 0.458 89 V N -0.718 118.992 119.914 -0.339 0.000 2.960 89 V HA 0.881 4.988 4.120 -0.021 0.000 0.315 89 V C -0.949 175.051 176.094 -0.158 0.000 1.087 89 V CA -0.544 61.621 62.300 -0.225 0.000 0.982 89 V CB 1.730 33.461 31.823 -0.153 0.000 1.039 89 V HN 1.167 nan 8.190 nan 0.000 0.437 90 Q N 1.739 121.504 119.800 -0.059 0.000 2.334 90 Q HA 0.531 4.858 4.340 -0.021 0.000 0.249 90 Q C -1.388 174.771 176.000 0.266 0.000 0.909 90 Q CA -0.539 55.304 55.803 0.067 0.000 0.823 90 Q CB 2.354 31.102 28.738 0.016 0.000 1.353 90 Q HN 1.300 nan 8.270 nan 0.000 0.433 91 V N 0.771 120.799 119.914 0.190 0.000 2.539 91 V HA 0.616 4.723 4.120 -0.021 0.000 0.292 91 V C -0.396 175.649 176.094 -0.082 0.000 1.045 91 V CA -0.736 61.615 62.300 0.086 0.000 0.945 91 V CB 1.588 33.416 31.823 0.008 0.000 0.993 91 V HN 0.678 nan 8.190 nan 0.000 0.464 92 K N 3.970 123.981 120.400 -0.647 0.000 2.183 92 K HA 0.578 4.885 4.320 -0.021 0.000 0.274 92 K C -1.178 175.116 176.600 -0.510 0.000 1.009 92 K CA -0.673 54.989 56.287 -1.043 0.000 0.888 92 K CB 1.109 32.441 32.500 -1.946 0.000 1.078 92 K HN 0.854 nan 8.250 nan 0.000 0.459 93 L N 5.242 126.240 121.223 -0.375 0.000 2.337 93 L HA 0.302 4.629 4.340 -0.021 0.000 0.269 93 L C 0.797 177.506 176.870 -0.268 0.000 1.018 93 L CA -0.304 54.398 54.840 -0.230 0.000 0.876 93 L CB 0.894 42.854 42.059 -0.164 0.000 1.236 93 L HN 1.162 nan 8.230 nan 0.000 0.436 94 G N 3.009 111.706 108.800 -0.171 0.000 2.536 94 G HA2 -0.290 3.657 3.960 -0.021 0.000 0.280 94 G HA3 -0.290 3.657 3.960 -0.021 0.000 0.280 94 G C 0.160 174.943 174.900 -0.196 0.000 1.152 94 G CA 0.129 45.160 45.100 -0.115 0.000 0.970 94 G HN 0.593 nan 8.290 nan 0.000 0.549 95 D N 2.162 122.458 120.400 -0.174 0.000 2.894 95 D HA 0.533 5.160 4.640 -0.021 0.000 0.248 95 D C -0.150 176.055 176.300 -0.159 0.000 1.291 95 D CA 0.744 54.658 54.000 -0.143 0.000 0.840 95 D CB 0.213 40.972 40.800 -0.068 0.000 1.044 95 D HN 0.465 nan 8.370 nan 0.000 0.484 96 S N -0.191 115.358 115.700 -0.251 0.000 2.584 96 S HA 0.180 4.637 4.470 -0.021 0.000 0.280 96 S C -1.039 173.408 174.600 -0.255 0.000 1.162 96 S CA -0.927 57.167 58.200 -0.177 0.000 0.951 96 S CB 0.777 63.882 63.200 -0.159 0.000 1.108 96 S HN 0.134 nan 8.310 nan 0.000 0.464 97 W N 2.424 123.682 121.300 -0.071 0.000 2.266 97 W HA 0.354 5.007 4.660 -0.012 0.000 0.317 97 W C 0.725 177.205 176.519 -0.065 0.000 1.310 97 W CA 0.290 57.596 57.345 -0.065 0.000 1.207 97 W CB 0.374 29.797 29.460 -0.061 0.000 1.199 97 W HN 0.668 nan 8.180 nan 0.000 0.544 98 D N 1.615 122.090 120.400 0.125 0.000 2.358 98 D HA 0.092 4.719 4.640 -0.021 0.000 0.244 98 D C -0.270 176.087 176.300 0.095 0.000 1.163 98 D CA -0.437 53.602 54.000 0.066 0.000 0.945 98 D CB 1.158 41.978 40.800 0.034 0.000 1.152 98 D HN 0.149 nan 8.370 nan 0.000 0.451 99 V N 1.717 121.662 119.914 0.051 0.000 2.843 99 V HA -0.065 4.043 4.120 -0.021 0.000 0.305 99 V C 0.050 176.151 176.094 0.012 0.000 1.120 99 V CA 0.442 62.760 62.300 0.030 0.000 1.254 99 V CB 0.347 32.186 31.823 0.026 0.000 0.901 99 V HN 0.657 nan 8.190 nan 0.000 0.503 100 K N 6.712 127.092 120.400 -0.033 0.000 2.262 100 K HA 0.426 4.733 4.320 -0.021 0.000 0.282 100 K C -1.269 175.227 176.600 -0.173 0.000 1.066 100 K CA -0.713 55.515 56.287 -0.098 0.000 0.901 100 K CB 0.674 33.099 32.500 -0.126 0.000 1.089 100 K HN 0.555 nan 8.250 nan 0.000 0.476 101 L N 3.911 124.979 121.223 -0.259 0.000 2.296 101 L HA 0.676 5.004 4.340 -0.021 0.000 0.286 101 L C 0.653 177.011 176.870 -0.854 0.000 1.023 101 L CA 0.206 54.775 54.840 -0.451 0.000 0.812 101 L CB 0.418 42.275 42.059 -0.338 0.000 1.223 101 L HN 1.048 nan 8.230 nan 0.000 0.421 102 G N 2.054 110.222 108.800 -1.053 0.000 2.343 102 G HA2 0.324 4.271 3.960 -0.021 0.000 0.465 102 G HA3 0.324 4.271 3.960 -0.021 0.000 0.465 102 G C -0.691 173.499 174.900 -1.184 0.000 1.282 102 G CA -0.404 43.772 45.100 -1.541 0.000 0.996 102 G HN 0.812 nan 8.290 nan 0.000 0.521 103 A N -0.698 121.608 122.820 -0.857 0.000 2.555 103 A HA 0.505 4.812 4.320 -0.021 0.000 0.233 103 A C 0.795 178.220 177.584 -0.265 0.000 1.060 103 A CA 0.667 52.509 52.037 -0.324 0.000 0.759 103 A CB -0.163 18.765 19.000 -0.120 0.000 0.995 103 A HN 1.362 nan 8.150 nan 0.000 0.506 104 L N 1.665 122.790 121.223 -0.164 0.000 2.439 104 L HA 0.620 4.948 4.340 -0.021 0.000 0.261 104 L C 1.036 177.833 176.870 -0.121 0.000 1.153 104 L CA 1.073 55.829 54.840 -0.139 0.000 0.808 104 L CB 0.644 42.647 42.059 -0.095 0.000 1.126 104 L HN 1.381 nan 8.230 nan 0.000 0.460 105 G N 0.369 109.100 108.800 -0.115 0.000 2.662 105 G HA2 0.438 4.386 3.960 -0.021 0.000 0.686 105 G HA3 0.438 4.386 3.960 -0.021 0.000 0.686 105 G C -0.304 174.534 174.900 -0.103 0.000 1.271 105 G CA -0.364 44.677 45.100 -0.098 0.000 0.816 105 G HN 1.427 nan 8.290 nan 0.000 0.608 106 G N 0.063 108.811 108.800 -0.086 0.000 2.462 106 G HA2 0.367 4.314 3.960 -0.021 0.000 0.685 106 G HA3 0.367 4.314 3.960 -0.021 0.000 0.685 106 G C -0.753 174.104 174.900 -0.071 0.000 1.295 106 G CA 0.130 45.184 45.100 -0.077 0.000 0.941 106 G HN 1.603 nan 8.290 nan 0.000 0.554 107 N N 0.065 118.731 118.700 -0.056 0.000 2.473 107 N HA 0.652 5.379 4.740 -0.021 0.000 0.291 107 N C -0.336 175.145 175.510 -0.049 0.000 1.083 107 N CA -0.082 52.938 53.050 -0.050 0.000 0.951 107 N CB 1.606 40.073 38.487 -0.033 0.000 1.164 107 N HN 0.600 nan 8.380 nan 0.000 0.480 108 T N 1.875 116.390 114.554 -0.065 0.000 2.756 108 T HA 0.252 4.589 4.350 -0.021 0.000 0.290 108 T C 0.159 174.835 174.700 -0.040 0.000 0.985 108 T CA -0.510 61.542 62.100 -0.081 0.000 0.955 108 T CB 0.744 69.528 68.868 -0.140 0.000 0.930 108 T HN 0.215 nan 8.240 nan 0.000 0.451 109 Q N 2.401 122.221 119.800 0.033 0.000 2.279 109 Q HA 0.311 4.638 4.340 -0.021 0.000 0.256 109 Q C -0.069 175.986 176.000 0.092 0.000 0.937 109 Q CA -0.114 55.755 55.803 0.108 0.000 0.933 109 Q CB 0.981 29.890 28.738 0.284 0.000 1.189 109 Q HN 0.598 nan 8.270 nan 0.000 0.417 110 E N 1.762 121.980 120.200 0.029 0.000 2.191 110 E HA 0.543 4.880 4.350 -0.021 0.000 0.278 110 E C -1.371 175.253 176.600 0.040 0.000 0.972 110 E CA -0.638 55.775 56.400 0.021 0.000 0.804 110 E CB 1.141 30.815 29.700 -0.045 0.000 1.110 110 E HN 0.328 nan 8.360 nan 0.000 0.394 111 V N 3.170 123.100 119.914 0.028 0.000 2.760 111 V HA 0.369 4.476 4.120 -0.021 0.000 0.309 111 V C -0.827 175.197 176.094 -0.117 0.000 1.077 111 V CA -0.526 61.662 62.300 -0.187 0.000 0.910 111 V CB 2.542 34.041 31.823 -0.540 0.000 1.008 111 V HN 0.758 nan 8.190 nan 0.000 0.424 112 T N 6.116 120.607 114.554 -0.104 0.000 2.864 112 T HA 0.452 4.789 4.350 -0.021 0.000 0.299 112 T C -0.640 174.059 174.700 -0.003 0.000 1.011 112 T CA -0.453 61.631 62.100 -0.027 0.000 0.975 112 T CB 0.782 69.668 68.868 0.031 0.000 0.962 112 T HN 0.229 nan 8.240 nan 0.000 0.448 113 L N 3.780 124.991 121.223 -0.020 0.000 2.490 113 L HA 0.222 4.549 4.340 -0.021 0.000 0.274 113 L C 0.989 177.859 176.870 0.000 0.000 1.201 113 L CA 0.157 55.013 54.840 0.025 0.000 0.869 113 L CB -0.307 41.737 42.059 -0.024 0.000 1.123 113 L HN 0.646 nan 8.230 nan 0.000 0.484 114 Q N 4.956 124.770 119.800 0.023 0.000 2.394 114 Q HA 0.255 4.582 4.340 -0.021 0.000 0.248 114 Q C -2.024 173.949 176.000 -0.046 0.000 0.992 114 Q CA -1.693 54.110 55.803 0.001 0.000 0.888 114 Q CB -0.109 28.643 28.738 0.023 0.000 1.257 114 Q HN 0.422 nan 8.270 nan 0.000 0.462 115 P HA -0.115 nan 4.420 nan 0.000 0.261 115 P C 0.464 177.724 177.300 -0.066 0.000 1.183 115 P CA 1.212 64.276 63.100 -0.060 0.000 0.761 115 P CB 0.350 32.038 31.700 -0.020 0.000 0.785 116 G N 1.775 110.488 108.800 -0.145 0.000 2.175 116 G HA2 -0.234 3.713 3.960 -0.021 0.000 0.244 116 G HA3 -0.234 3.713 3.960 -0.021 0.000 0.244 116 G C 0.015 174.821 174.900 -0.155 0.000 0.982 116 G CA -0.005 45.047 45.100 -0.079 0.000 0.641 116 G HN 0.665 nan 8.290 nan 0.000 0.527 117 E N 0.061 120.090 120.200 -0.285 0.000 2.156 117 E HA 0.645 4.982 4.350 -0.021 0.000 0.279 117 E C -0.833 175.589 176.600 -0.297 0.000 0.965 117 E CA -0.826 55.496 56.400 -0.130 0.000 0.789 117 E CB 0.657 30.355 29.700 -0.004 0.000 1.098 117 E HN 0.297 nan 8.360 nan 0.000 0.397 118 Y N 2.512 122.902 120.300 0.150 0.000 2.536 118 Y HA 0.349 4.887 4.550 -0.020 0.000 0.347 118 Y C 0.120 176.149 175.900 0.216 0.000 1.000 118 Y CA -1.221 56.982 58.100 0.172 0.000 1.051 118 Y CB 1.236 39.795 38.460 0.166 0.000 1.259 118 Y HN 0.379 nan 8.280 nan 0.000 0.468 119 I N 1.773 122.588 120.570 0.408 0.000 2.416 119 I HA 0.120 4.277 4.170 -0.021 0.000 0.288 119 I C 0.930 177.338 176.117 0.484 0.000 1.051 119 I CA 0.010 61.549 61.300 0.400 0.000 1.375 119 I CB 0.684 38.889 38.000 0.341 0.000 1.407 119 I HN 0.859 nan 8.210 nan 0.000 0.516 120 T N 2.078 116.862 114.554 0.382 0.000 3.043 120 T HA 0.309 4.646 4.350 -0.021 0.000 0.272 120 T C 0.372 175.066 174.700 -0.009 0.000 0.990 120 T CA -0.339 61.889 62.100 0.212 0.000 0.897 120 T CB 0.557 69.496 68.868 0.119 0.000 1.111 120 T HN 0.606 nan 8.240 nan 0.000 0.529 121 K N 0.232 120.763 120.400 0.220 0.000 2.622 121 K HA 0.553 4.860 4.320 -0.021 0.000 0.273 121 K C -2.470 174.266 176.600 0.225 0.000 0.957 121 K CA -0.672 55.706 56.287 0.151 0.000 0.861 121 K CB 2.301 34.918 32.500 0.195 0.000 1.405 121 K HN -0.008 nan 8.250 nan 0.000 0.406 122 V N 3.647 123.556 119.914 -0.009 0.000 2.752 122 V HA 0.489 4.596 4.120 -0.021 0.000 0.302 122 V C -1.274 174.668 176.094 -0.254 0.000 1.133 122 V CA -0.759 61.460 62.300 -0.135 0.000 0.919 122 V CB 1.479 32.935 31.823 -0.613 0.000 1.026 122 V HN 0.607 nan 8.190 nan 0.000 0.429 123 F N 3.204 123.125 119.950 -0.048 0.000 2.425 123 F HA 0.820 5.334 4.527 -0.022 0.000 0.331 123 F C 0.110 175.894 175.800 -0.026 0.000 1.085 123 F CA -0.940 57.039 58.000 -0.035 0.000 1.028 123 F CB 2.067 41.051 39.000 -0.026 0.000 1.177 123 F HN 0.247 nan 8.300 nan 0.000 0.487 124 V N 1.937 121.951 119.914 0.166 0.000 2.777 124 V HA 0.793 4.901 4.120 -0.021 0.000 0.306 124 V C -1.288 174.879 176.094 0.122 0.000 1.112 124 V CA -0.591 61.794 62.300 0.141 0.000 0.917 124 V CB 1.929 33.904 31.823 0.254 0.000 1.018 124 V HN 0.904 nan 8.190 nan 0.000 0.426 125 A N 5.610 128.450 122.820 0.034 0.000 2.343 125 A HA 0.934 5.241 4.320 -0.021 0.000 0.316 125 A C -1.416 176.136 177.584 -0.054 0.000 1.104 125 A CA -0.335 51.739 52.037 0.061 0.000 0.768 125 A CB 1.040 20.078 19.000 0.063 0.000 1.213 125 A HN 0.657 nan 8.150 nan 0.000 0.456 126 F N 0.127 120.137 119.950 0.101 0.000 2.561 126 F HA 0.649 5.164 4.527 -0.020 0.000 0.321 126 F C 0.655 176.505 175.800 0.083 0.000 1.065 126 F CA -0.031 58.030 58.000 0.102 0.000 0.934 126 F CB 2.581 41.636 39.000 0.091 0.000 1.215 126 F HN 0.592 nan 8.300 nan 0.000 0.471 127 Q N 2.242 122.235 119.800 0.322 0.000 2.925 127 Q HA 0.397 4.724 4.340 -0.021 0.000 0.276 127 Q C 0.001 176.100 176.000 0.166 0.000 0.711 127 Q CA 0.690 56.611 55.803 0.197 0.000 1.021 127 Q CB 0.722 29.556 28.738 0.160 0.000 1.494 127 Q HN 0.988 nan 8.270 nan 0.000 0.367 128 A N -0.341 122.542 122.820 0.105 0.000 3.746 128 A HA -0.244 4.063 4.320 -0.021 0.000 0.242 128 A C -0.584 176.780 177.584 -0.367 0.000 0.736 128 A CA 1.736 53.697 52.037 -0.126 0.000 1.370 128 A CB -1.301 17.644 19.000 -0.092 0.000 1.130 128 A HN 0.447 nan 8.150 nan 0.000 0.696 129 F N -2.171 117.930 119.950 0.251 0.000 2.619 129 F HA 0.604 5.120 4.527 -0.019 0.000 0.308 129 F C -0.183 175.658 175.800 0.068 0.000 1.097 129 F CA -0.486 57.655 58.000 0.236 0.000 0.953 129 F CB 1.507 40.581 39.000 0.123 0.000 1.287 129 F HN 0.266 nan 8.300 nan 0.000 0.446 130 L N 4.282 125.512 121.223 0.011 0.000 2.698 130 L HA 0.152 4.479 4.340 -0.021 0.000 0.272 130 L C 1.242 177.988 176.870 -0.206 0.000 1.154 130 L CA 0.527 54.973 54.840 -0.656 0.000 0.964 130 L CB -0.014 41.699 42.059 -0.577 0.000 1.272 130 L HN 0.501 nan 8.230 nan 0.000 0.483 131 R N 3.680 124.083 120.500 -0.162 0.000 2.100 131 R HA 0.354 4.681 4.340 -0.021 0.000 0.220 131 R C 0.621 176.932 176.300 0.018 0.000 1.091 131 R CA 0.680 56.770 56.100 -0.016 0.000 0.986 131 R CB -0.047 30.274 30.300 0.034 0.000 0.888 131 R HN 0.765 nan 8.270 nan 0.000 0.444 132 G N -0.174 108.623 108.800 -0.004 0.000 2.673 132 G HA2 0.569 4.516 3.960 -0.021 0.000 0.292 132 G HA3 0.569 4.516 3.960 -0.021 0.000 0.292 132 G C -1.658 173.283 174.900 0.068 0.000 1.450 132 G CA -0.554 44.605 45.100 0.098 0.000 0.837 132 G HN 0.005 nan 8.290 nan 0.000 0.505 133 M N 1.345 121.030 119.600 0.143 0.000 2.284 133 M HA 0.531 4.998 4.480 -0.021 0.000 0.281 133 M C -1.641 174.740 176.300 0.136 0.000 1.083 133 M CA -0.621 54.773 55.300 0.157 0.000 0.965 133 M CB 2.312 35.047 32.600 0.225 0.000 1.717 133 M HN 0.375 nan 8.290 nan 0.000 0.479 134 V N 5.256 125.167 119.914 -0.004 0.000 2.448 134 V HA 0.590 4.697 4.120 -0.021 0.000 0.295 134 V C -0.356 175.705 176.094 -0.055 0.000 1.025 134 V CA -0.563 61.644 62.300 -0.155 0.000 0.859 134 V CB 1.733 33.292 31.823 -0.440 0.000 0.988 134 V HN 0.871 nan 8.190 nan 0.000 0.431 135 M N 4.768 124.366 119.600 -0.005 0.000 2.311 135 M HA 0.596 5.063 4.480 -0.021 0.000 0.325 135 M C -1.574 174.706 176.300 -0.034 0.000 1.061 135 M CA -0.474 54.885 55.300 0.098 0.000 0.957 135 M CB 2.056 34.861 32.600 0.342 0.000 1.646 135 M HN 0.537 nan 8.290 nan 0.000 0.434 136 Y N 0.509 120.944 120.300 0.225 0.000 2.429 136 Y HA 0.589 5.127 4.550 -0.020 0.000 0.342 136 Y C 0.786 176.787 175.900 0.169 0.000 1.004 136 Y CA -0.650 57.543 58.100 0.155 0.000 1.075 136 Y CB 2.029 40.579 38.460 0.149 0.000 1.214 136 Y HN 0.694 nan 8.280 nan 0.000 0.455 137 T N -2.860 111.870 114.554 0.292 0.000 2.927 137 T HA 0.285 4.622 4.350 -0.021 0.000 0.286 137 T C 0.939 175.761 174.700 0.202 0.000 1.040 137 T CA -0.256 61.997 62.100 0.255 0.000 1.010 137 T CB 1.351 70.357 68.868 0.231 0.000 1.177 137 T HN 0.602 nan 8.240 nan 0.000 0.546 138 S N -0.488 115.341 115.700 0.216 0.000 2.603 138 S HA 0.042 4.499 4.470 -0.021 0.000 0.229 138 S C 0.929 175.609 174.600 0.134 0.000 0.972 138 S CA 0.144 58.451 58.200 0.178 0.000 0.935 138 S CB -0.588 62.760 63.200 0.247 0.000 0.769 138 S HN 0.697 nan 8.310 nan 0.000 0.536 139 K N 1.191 121.662 120.400 0.120 0.000 2.576 139 K HA 0.129 4.437 4.320 -0.021 0.000 0.209 139 K C -0.786 175.851 176.600 0.061 0.000 1.049 139 K CA -0.000 56.336 56.287 0.083 0.000 1.140 139 K CB 0.165 32.710 32.500 0.075 0.000 0.871 139 K HN 0.194 nan 8.250 nan 0.000 0.479 140 D N 1.925 122.366 120.400 0.068 0.000 2.689 140 D HA -0.190 4.438 4.640 -0.021 0.000 0.237 140 D C -0.503 175.839 176.300 0.070 0.000 1.148 140 D CA 1.060 55.097 54.000 0.062 0.000 0.656 140 D CB -0.686 40.136 40.800 0.037 0.000 1.050 140 D HN 0.322 nan 8.370 nan 0.000 0.426 141 R N 0.499 121.027 120.500 0.048 0.000 2.621 141 R HA 0.470 4.797 4.340 -0.021 0.000 0.292 141 R C -0.250 175.940 176.300 -0.183 0.000 0.969 141 R CA -0.921 55.116 56.100 -0.104 0.000 0.887 141 R CB 1.752 31.918 30.300 -0.223 0.000 1.180 141 R HN 0.163 nan 8.270 nan 0.000 0.450 142 Y N 0.032 120.091 120.300 -0.403 0.000 2.468 142 Y HA 0.699 5.237 4.550 -0.020 0.000 0.342 142 Y C -1.225 174.209 175.900 -0.776 0.000 1.021 142 Y CA -1.555 56.258 58.100 -0.477 0.000 1.079 142 Y CB 1.108 39.428 38.460 -0.233 0.000 1.226 142 Y HN 0.374 nan 8.280 nan 0.000 0.460 143 F N 3.285 123.112 119.950 -0.205 0.000 2.499 143 F HA 0.364 4.879 4.527 -0.020 0.000 0.333 143 F C -1.003 174.560 175.800 -0.396 0.000 1.138 143 F CA -0.973 56.794 58.000 -0.389 0.000 0.945 143 F CB 1.378 40.189 39.000 -0.314 0.000 1.181 143 F HN 0.619 nan 8.300 nan 0.000 0.435 144 Y N 3.784 123.880 120.300 -0.340 0.000 2.326 144 Y HA 0.586 5.123 4.550 -0.021 0.000 0.337 144 Y C -1.277 174.332 175.900 -0.484 0.000 1.023 144 Y CA -0.961 57.003 58.100 -0.227 0.000 1.143 144 Y CB 0.807 39.256 38.460 -0.018 0.000 1.183 144 Y HN 0.451 nan 8.280 nan 0.000 0.485 145 F N 4.060 124.259 119.950 0.415 0.000 2.518 145 F HA 0.627 5.139 4.527 -0.024 0.000 0.323 145 F C 0.650 176.624 175.800 0.289 0.000 1.129 145 F CA -0.213 57.944 58.000 0.262 0.000 0.920 145 F CB 1.543 40.623 39.000 0.133 0.000 1.160 145 F HN 0.804 nan 8.300 nan 0.000 0.440 146 G N 3.008 112.018 108.800 0.350 0.000 2.525 146 G HA2 -0.179 3.768 3.960 -0.021 0.000 0.248 146 G HA3 -0.179 3.768 3.960 -0.021 0.000 0.248 146 G C -1.087 173.986 174.900 0.288 0.000 1.238 146 G CA -0.762 44.478 45.100 0.232 0.000 0.926 146 G HN 0.636 nan 8.290 nan 0.000 0.574 147 K N -0.654 119.903 120.400 0.260 0.000 2.378 147 K HA 0.579 4.887 4.320 -0.021 0.000 0.252 147 K C 0.059 176.821 176.600 0.270 0.000 0.931 147 K CA -0.814 55.660 56.287 0.310 0.000 0.794 147 K CB 2.018 34.596 32.500 0.129 0.000 1.181 147 K HN 0.377 nan 8.250 nan 0.000 0.425 148 L N 4.767 126.169 121.223 0.298 0.000 2.388 148 L HA 0.034 4.361 4.340 -0.021 0.000 0.252 148 L C -0.373 176.561 176.870 0.106 0.000 1.357 148 L CA 0.297 55.208 54.840 0.118 0.000 1.214 148 L CB -0.722 41.346 42.059 0.015 0.000 1.392 148 L HN 0.617 nan 8.230 nan 0.000 0.432 149 D N 0.938 121.397 120.400 0.098 0.000 2.787 149 D HA 0.690 5.317 4.640 -0.021 0.000 0.246 149 D C 0.074 176.426 176.300 0.086 0.000 1.150 149 D CA -0.083 53.968 54.000 0.085 0.000 0.864 149 D CB 2.623 43.471 40.800 0.079 0.000 1.481 149 D HN 0.357 nan 8.370 nan 0.000 0.509 150 G N 2.060 110.914 108.800 0.091 0.000 2.240 150 G HA2 -0.057 3.891 3.960 -0.021 0.000 0.199 150 G HA3 -0.057 3.891 3.960 -0.021 0.000 0.199 150 G C -1.298 173.671 174.900 0.116 0.000 1.342 150 G CA -0.841 44.325 45.100 0.111 0.000 1.145 150 G HN 0.501 nan 8.290 nan 0.000 0.477 151 Q N 1.307 121.199 119.800 0.153 0.000 2.421 151 Q HA 0.371 4.698 4.340 -0.021 0.000 0.242 151 Q C 0.315 176.407 176.000 0.154 0.000 1.024 151 Q CA -0.548 55.340 55.803 0.143 0.000 0.891 151 Q CB 0.935 29.759 28.738 0.144 0.000 1.222 151 Q HN 0.445 nan 8.270 nan 0.000 0.483 152 I N 1.670 122.314 120.570 0.123 0.000 2.710 152 I HA 0.017 4.174 4.170 -0.021 0.000 0.286 152 I C 0.425 176.601 176.117 0.098 0.000 1.181 152 I CA 0.793 62.173 61.300 0.133 0.000 1.430 152 I CB 0.323 38.410 38.000 0.146 0.000 1.367 152 I HN 0.415 nan 8.210 nan 0.000 0.577 153 S N 3.654 119.377 115.700 0.038 0.000 2.540 153 S HA 0.349 4.806 4.470 -0.021 0.000 0.275 153 S C -0.337 174.063 174.600 -0.334 0.000 1.123 153 S CA -0.699 57.387 58.200 -0.190 0.000 0.907 153 S CB 2.166 65.093 63.200 -0.455 0.000 1.081 153 S HN 0.736 nan 8.310 nan 0.000 0.476 154 S N 1.934 117.379 115.700 -0.425 0.000 2.442 154 S HA 0.756 5.214 4.470 -0.021 0.000 0.297 154 S C -0.372 173.896 174.600 -0.553 0.000 1.131 154 S CA -0.612 57.211 58.200 -0.628 0.000 1.092 154 S CB 0.729 63.667 63.200 -0.438 0.000 0.998 154 S HN 0.920 nan 8.310 nan 0.000 0.478 155 A N 4.353 126.916 122.820 -0.428 0.000 2.303 155 A HA 0.800 5.108 4.320 -0.021 0.000 0.320 155 A C -1.048 176.454 177.584 -0.137 0.000 1.192 155 A CA -0.752 51.234 52.037 -0.085 0.000 0.821 155 A CB 0.319 19.509 19.000 0.316 0.000 1.188 155 A HN 1.252 nan 8.150 nan 0.000 0.492 156 Y N 0.564 120.761 120.300 -0.171 0.000 2.609 156 Y HA 0.765 5.302 4.550 -0.022 0.000 0.336 156 Y C -3.118 172.109 175.900 -1.122 0.000 1.129 156 Y CA -3.529 54.107 58.100 -0.773 0.000 1.040 156 Y CB 0.672 38.850 38.460 -0.469 0.000 1.310 156 Y HN 0.420 nan 8.280 nan 0.000 0.460 157 P HA 0.091 nan 4.420 nan 0.000 0.271 157 P C 0.384 177.588 177.300 -0.161 0.000 1.216 157 P CA 0.046 62.724 63.100 -0.703 0.000 0.771 157 P CB 1.559 32.937 31.700 -0.537 0.000 0.864 158 S N 0.764 116.440 115.700 -0.039 0.000 2.515 158 S HA -0.046 4.411 4.470 -0.021 0.000 0.231 158 S C 0.794 175.388 174.600 -0.009 0.000 0.987 158 S CA 0.473 58.696 58.200 0.040 0.000 0.936 158 S CB -0.283 62.954 63.200 0.063 0.000 0.766 158 S HN 0.419 nan 8.310 nan 0.000 0.528 159 Q N 1.077 120.847 119.800 -0.049 0.000 2.399 159 Q HA 0.559 4.886 4.340 -0.021 0.000 0.276 159 Q C -0.940 175.034 176.000 -0.044 0.000 1.098 159 Q CA -0.664 55.123 55.803 -0.027 0.000 0.827 159 Q CB 1.690 30.427 28.738 -0.002 0.000 1.386 159 Q HN 0.447 nan 8.270 nan 0.000 0.443 160 E N -0.244 119.975 120.200 0.032 0.000 2.313 160 E HA 0.422 4.759 4.350 -0.021 0.000 0.276 160 E C 0.332 177.015 176.600 0.138 0.000 1.031 160 E CA 0.731 57.154 56.400 0.039 0.000 0.857 160 E CB 0.222 29.942 29.700 0.033 0.000 1.040 160 E HN 0.724 nan 8.360 nan 0.000 0.408 161 G N 3.220 112.061 108.800 0.069 0.000 2.179 161 G HA2 -0.332 3.615 3.960 -0.021 0.000 0.260 161 G HA3 -0.332 3.615 3.960 -0.021 0.000 0.260 161 G C 0.192 175.146 174.900 0.089 0.000 0.977 161 G CA 0.397 45.560 45.100 0.104 0.000 0.641 161 G HN 0.573 nan 8.290 nan 0.000 0.533 162 Q N -0.087 119.675 119.800 -0.064 0.000 2.394 162 Q HA 0.546 4.873 4.340 -0.021 0.000 0.248 162 Q C 0.479 176.494 176.000 0.025 0.000 0.992 162 Q CA 0.447 56.139 55.803 -0.186 0.000 0.888 162 Q CB 1.954 30.493 28.738 -0.331 0.000 1.257 162 Q HN 1.012 nan 8.270 nan 0.000 0.462 163 V N -0.897 119.126 119.914 0.182 0.000 3.206 163 V HA 0.479 4.586 4.120 -0.021 0.000 0.305 163 V C -1.038 175.372 176.094 0.528 0.000 1.257 163 V CA -1.350 61.174 62.300 0.373 0.000 1.057 163 V CB 1.411 33.343 31.823 0.182 0.000 1.075 163 V HN 0.671 nan 8.190 nan 0.000 0.443 164 L N 2.368 123.887 121.223 0.494 0.000 2.534 164 L HA 0.420 4.747 4.340 -0.021 0.000 0.271 164 L C 0.940 177.869 176.870 0.097 0.000 1.178 164 L CA 1.192 56.076 54.840 0.073 0.000 0.907 164 L CB 1.290 43.341 42.059 -0.013 0.000 1.164 164 L HN 0.862 nan 8.230 nan 0.000 0.482 165 V N 1.798 121.721 119.914 0.016 0.000 3.484 165 V HA 0.681 4.788 4.120 -0.021 0.000 0.252 165 V C 0.697 176.813 176.094 0.037 0.000 1.282 165 V CA 0.542 62.881 62.300 0.066 0.000 1.104 165 V CB -0.271 31.607 31.823 0.092 0.000 0.868 165 V HN 0.816 nan 8.190 nan 0.000 0.457 166 G N 0.028 108.818 108.800 -0.017 0.000 2.682 166 G HA2 0.760 4.707 3.960 -0.021 0.000 0.290 166 G HA3 0.760 4.707 3.960 -0.021 0.000 0.290 166 G C -1.699 173.159 174.900 -0.071 0.000 1.425 166 G CA -0.787 44.316 45.100 0.005 0.000 0.807 166 G HN 0.215 nan 8.290 nan 0.000 0.482 167 I N 0.091 120.619 120.570 -0.071 0.000 2.686 167 I HA 0.544 4.702 4.170 -0.021 0.000 0.295 167 I C -1.111 174.854 176.117 -0.254 0.000 1.114 167 I CA -1.012 60.109 61.300 -0.298 0.000 1.038 167 I CB 2.353 40.267 38.000 -0.143 0.000 1.238 167 I HN 0.719 nan 8.210 nan 0.000 0.420 168 Y N 2.718 122.731 120.300 -0.478 0.000 2.655 168 Y HA 0.987 5.524 4.550 -0.021 0.000 0.336 168 Y C -0.080 175.107 175.900 -1.189 0.000 1.154 168 Y CA -0.894 56.734 58.100 -0.787 0.000 1.055 168 Y CB 1.521 39.672 38.460 -0.516 0.000 1.295 168 Y HN 0.819 nan 8.280 nan 0.000 0.465 169 G N 0.282 108.122 108.800 -1.601 0.000 2.441 169 G HA2 0.448 4.395 3.960 -0.021 0.000 0.225 169 G HA3 0.448 4.395 3.960 -0.021 0.000 0.225 169 G C -2.151 172.167 174.900 -0.970 0.000 1.200 169 G CA -1.062 43.388 45.100 -1.083 0.000 0.947 169 G HN 0.710 nan 8.290 nan 0.000 0.484 170 Q N -0.666 118.982 119.800 -0.254 0.000 2.359 170 Q HA 0.620 4.947 4.340 -0.021 0.000 0.274 170 Q C -1.725 174.498 176.000 0.371 0.000 1.074 170 Q CA -0.899 54.937 55.803 0.055 0.000 0.810 170 Q CB 2.949 31.694 28.738 0.012 0.000 1.342 170 Q HN 0.810 nan 8.270 nan 0.000 0.427 171 Y N -1.126 119.353 120.300 0.299 0.000 2.562 171 Y HA 0.605 5.143 4.550 -0.019 0.000 0.345 171 Y C -1.041 174.979 175.900 0.200 0.000 1.045 171 Y CA -0.803 57.456 58.100 0.265 0.000 1.028 171 Y CB 1.469 40.043 38.460 0.191 0.000 1.297 171 Y HN 0.550 nan 8.280 nan 0.000 0.463 172 Q N 1.111 121.108 119.800 0.328 0.000 3.226 172 Q HA 0.326 4.654 4.340 -0.021 0.000 0.276 172 Q C 0.147 176.336 176.000 0.314 0.000 1.029 172 Q CA -1.067 54.868 55.803 0.220 0.000 0.854 172 Q CB 1.314 30.198 28.738 0.243 0.000 1.567 172 Q HN 0.703 nan 8.270 nan 0.000 0.481 173 L N 0.705 122.042 121.223 0.191 0.000 2.191 173 L HA -0.063 4.265 4.340 -0.021 0.000 0.212 173 L C 1.491 178.379 176.870 0.030 0.000 1.103 173 L CA 1.574 56.486 54.840 0.120 0.000 0.769 173 L CB -0.472 41.634 42.059 0.078 0.000 0.908 173 L HN 0.529 nan 8.230 nan 0.000 0.438 174 L N -1.600 119.596 121.223 -0.044 0.000 2.567 174 L HA 0.351 4.679 4.340 -0.021 0.000 0.225 174 L C 0.892 177.484 176.870 -0.463 0.000 1.119 174 L CA 0.903 55.546 54.840 -0.329 0.000 0.871 174 L CB -0.665 41.024 42.059 -0.617 0.000 1.036 174 L HN 0.412 nan 8.230 nan 0.000 0.459 175 G N -0.559 108.121 108.800 -0.200 0.000 2.325 175 G HA2 0.016 3.963 3.960 -0.021 0.000 0.285 175 G HA3 0.016 3.963 3.960 -0.021 0.000 0.285 175 G C -1.115 173.953 174.900 0.279 0.000 1.303 175 G CA -0.788 44.263 45.100 -0.082 0.000 0.970 175 G HN -0.076 nan 8.290 nan 0.000 0.490 176 I N 1.036 121.805 120.570 0.333 0.000 2.365 176 I HA 0.352 4.509 4.170 -0.021 0.000 0.291 176 I C 1.223 177.724 176.117 0.640 0.000 1.004 176 I CA -0.556 61.025 61.300 0.468 0.000 1.311 176 I CB 1.685 39.888 38.000 0.339 0.000 1.401 176 I HN 0.392 nan 8.210 nan 0.000 0.491 177 K N 2.746 123.463 120.400 0.529 0.000 2.367 177 K HA 0.294 4.601 4.320 -0.021 0.000 0.194 177 K C -0.193 176.527 176.600 0.199 0.000 1.027 177 K CA 0.306 56.797 56.287 0.340 0.000 1.075 177 K CB 0.619 33.193 32.500 0.123 0.000 0.845 177 K HN 0.570 nan 8.250 nan 0.000 0.529 178 S N -0.012 115.882 115.700 0.324 0.000 2.602 178 S HA 0.459 4.916 4.470 -0.021 0.000 0.301 178 S C -1.813 172.885 174.600 0.163 0.000 1.091 178 S CA -0.696 57.515 58.200 0.018 0.000 0.895 178 S CB 0.871 64.017 63.200 -0.090 0.000 1.090 178 S HN 0.170 nan 8.310 nan 0.000 0.449 179 I N 2.527 123.178 120.570 0.135 0.000 2.913 179 I HA 0.847 5.004 4.170 -0.021 0.000 0.302 179 I C -0.149 175.759 176.117 -0.349 0.000 1.246 179 I CA -0.220 61.015 61.300 -0.108 0.000 1.010 179 I CB 2.192 40.221 38.000 0.048 0.000 1.259 179 I HN 0.813 nan 8.210 nan 0.000 0.434 180 G N 3.711 111.891 108.800 -1.033 0.000 2.649 180 G HA2 0.686 4.634 3.960 -0.021 0.000 0.290 180 G HA3 0.686 4.634 3.960 -0.021 0.000 0.290 180 G C -2.178 171.446 174.900 -2.127 0.000 1.426 180 G CA -0.448 43.908 45.100 -1.239 0.000 0.794 180 G HN 0.324 nan 8.290 nan 0.000 0.483 181 F N -0.231 119.194 119.950 -0.874 0.000 2.569 181 F HA 0.508 5.021 4.527 -0.022 0.000 0.312 181 F C -0.124 175.321 175.800 -0.592 0.000 1.109 181 F CA -0.898 56.651 58.000 -0.752 0.000 0.919 181 F CB 2.740 41.321 39.000 -0.698 0.000 1.211 181 F HN 0.130 nan 8.300 nan 0.000 0.446 182 E N 2.406 122.418 120.200 -0.314 0.000 2.134 182 E HA 0.208 4.545 4.350 -0.021 0.000 0.278 182 E C -1.525 174.869 176.600 -0.343 0.000 0.959 182 E CA -0.438 55.874 56.400 -0.146 0.000 0.783 182 E CB 1.149 30.889 29.700 0.066 0.000 1.095 182 E HN 0.547 nan 8.360 nan 0.000 0.399 183 W N 2.874 124.244 121.300 0.116 0.000 2.496 183 W HA 0.436 5.083 4.660 -0.021 0.000 0.327 183 W C 0.749 177.248 176.519 -0.033 0.000 1.086 183 W CA -0.487 56.883 57.345 0.041 0.000 1.222 183 W CB 1.118 30.587 29.460 0.016 0.000 1.304 183 W HN 0.309 nan 8.180 nan 0.000 0.547 184 N N 0.385 119.179 118.700 0.157 0.000 3.265 184 N HA 0.167 4.894 4.740 -0.021 0.000 0.235 184 N C -1.626 173.856 175.510 -0.046 0.000 1.343 184 N CA -1.250 51.781 53.050 -0.032 0.000 0.904 184 N CB 0.877 39.399 38.487 0.058 0.000 1.492 184 N HN 0.371 nan 8.380 nan 0.000 0.504 185 Y N 1.393 121.738 120.300 0.075 0.000 2.597 185 Y HA 0.136 4.673 4.550 -0.021 0.000 0.336 185 Y C -0.850 175.062 175.900 0.019 0.000 1.216 185 Y CA -0.594 57.515 58.100 0.015 0.000 1.463 185 Y CB -0.148 38.317 38.460 0.008 0.000 1.303 185 Y HN 0.365 nan 8.280 nan 0.000 0.576 186 P HA 0.000 nan 4.420 nan 0.000 0.216 186 P CA 0.000 63.174 63.100 0.123 0.000 0.800 186 P CB 0.000 31.702 31.700 0.003 0.000 0.726