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 3cxc_1_X DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV 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 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.712 174.700 0.020 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.246 121.461 120.200 0.025 0.000 2.359 96 E HA 0.745 5.095 4.350 0.000 0.000 0.266 96 E C -1.152 175.478 176.600 0.049 0.000 0.920 96 E CA -1.153 55.267 56.400 0.035 0.000 0.788 96 E CB 1.537 31.256 29.700 0.033 0.000 1.279 96 E HN 0.121 nan 8.360 nan 0.000 0.438 97 L N 1.504 122.773 121.223 0.076 0.000 2.350 97 L HA 0.325 4.665 4.340 0.000 0.000 0.275 97 L C -0.090 176.861 176.870 0.136 0.000 1.099 97 L CA -0.585 54.331 54.840 0.127 0.000 0.808 97 L CB 1.029 43.199 42.059 0.185 0.000 1.149 97 L HN 0.496 nan 8.230 nan 0.000 0.442 98 Q N 2.293 122.141 119.800 0.079 0.000 2.305 98 Q HA 0.532 4.872 4.340 0.000 0.000 0.271 98 Q C -0.823 175.027 176.000 -0.249 0.000 1.046 98 Q CA -0.622 55.163 55.803 -0.029 0.000 0.798 98 Q CB 2.617 31.333 28.738 -0.036 0.000 1.286 98 Q HN 0.730 nan 8.270 nan 0.000 0.435 99 A N 2.611 125.118 122.820 -0.521 0.000 2.322 99 A HA 0.542 4.862 4.320 0.000 0.000 0.269 99 A C 0.066 177.409 177.584 -0.403 0.000 1.094 99 A CA -0.319 51.169 52.037 -0.914 0.000 0.807 99 A CB 0.538 18.867 19.000 -1.118 0.000 1.047 99 A HN 0.632 nan 8.150 nan 0.000 0.487 100 R N 0.329 120.635 120.500 -0.324 0.000 2.560 100 R HA 0.545 4.885 4.340 0.000 0.000 0.270 100 R C 0.808 177.020 176.300 -0.147 0.000 1.074 100 R CA 0.736 56.730 56.100 -0.177 0.000 1.140 100 R CB 0.609 30.833 30.300 -0.127 0.000 1.073 100 R HN 1.578 nan 8.270 nan 0.000 0.527 101 G N 0.569 109.308 108.800 -0.102 0.000 2.760 101 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 101 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 101 G C -0.378 174.480 174.900 -0.071 0.000 1.359 101 G CA -0.854 44.196 45.100 -0.084 0.000 0.861 101 G HN 0.487 nan 8.290 nan 0.000 0.541 102 L N 1.265 122.453 121.223 -0.058 0.000 2.480 102 L HA 0.233 4.573 4.340 0.000 0.000 0.243 102 L C 2.110 178.967 176.870 -0.022 0.000 1.315 102 L CA 0.124 54.945 54.840 -0.032 0.000 1.231 102 L CB -0.445 41.602 42.059 -0.020 0.000 1.444 102 L HN 0.690 nan 8.230 nan 0.000 0.409 103 T N -0.270 114.266 114.554 -0.030 0.000 2.759 103 T HA -0.130 4.220 4.350 0.000 0.000 0.269 103 T C 1.539 176.257 174.700 0.030 0.000 1.042 103 T CA 1.424 63.518 62.100 -0.010 0.000 1.140 103 T CB 0.006 68.860 68.868 -0.022 0.000 0.864 103 T HN 0.478 nan 8.240 nan 0.000 0.455 104 E N 0.944 121.161 120.200 0.029 0.000 2.489 104 E HA 0.113 4.463 4.350 0.000 0.000 0.193 104 E C 0.662 177.298 176.600 0.061 0.000 1.057 104 E CA 0.010 56.435 56.400 0.042 0.000 0.866 104 E CB 0.043 29.759 29.700 0.025 0.000 0.916 104 E HN 0.464 nan 8.360 nan 0.000 0.500 105 K N 1.416 121.870 120.400 0.089 0.000 2.382 105 K HA 0.077 4.397 4.320 0.000 0.000 0.275 105 K C -0.481 176.239 176.600 0.200 0.000 1.009 105 K CA 0.491 56.862 56.287 0.140 0.000 0.970 105 K CB 0.583 33.182 32.500 0.165 0.000 0.934 105 K HN -0.222 nan 8.250 nan 0.000 0.479 106 T N 6.058 120.646 114.554 0.058 0.000 2.863 106 T HA 0.402 4.752 4.350 0.000 0.000 0.285 106 T C -2.497 171.983 174.700 -0.367 0.000 1.009 106 T CA -1.319 60.675 62.100 -0.177 0.000 0.989 106 T CB 1.717 70.510 68.868 -0.126 0.000 1.004 106 T HN 0.582 nan 8.240 nan 0.000 0.455 107 P HA 0.277 nan 4.420 nan 0.000 0.276 107 P C -1.280 175.845 177.300 -0.291 0.000 1.252 107 P CA -0.512 62.186 63.100 -0.669 0.000 0.802 107 P CB 0.731 31.809 31.700 -1.036 0.000 1.035 108 D N 1.537 121.846 120.400 -0.150 0.000 2.280 108 D HA 0.370 5.010 4.640 0.000 0.000 0.236 108 D C -0.617 175.638 176.300 -0.076 0.000 1.082 108 D CA -0.388 53.559 54.000 -0.089 0.000 0.834 108 D CB 0.980 41.754 40.800 -0.043 0.000 1.100 108 D HN 0.242 nan 8.370 nan 0.000 0.486 109 L N 1.483 122.662 121.223 -0.073 0.000 2.362 109 L HA 0.319 4.659 4.340 0.000 0.000 0.271 109 L C 0.827 177.676 176.870 -0.036 0.000 1.002 109 L CA -1.081 53.727 54.840 -0.054 0.000 0.818 109 L CB 2.066 44.086 42.059 -0.065 0.000 1.298 109 L HN 0.483 nan 8.230 nan 0.000 0.420 110 S N -0.296 115.390 115.700 -0.023 0.000 2.569 110 S HA -0.007 4.463 4.470 0.000 0.000 0.274 110 S C 0.620 175.209 174.600 -0.018 0.000 1.353 110 S CA -0.499 57.691 58.200 -0.017 0.000 1.023 110 S CB 0.719 63.912 63.200 -0.010 0.000 0.876 110 S HN 0.641 nan 8.310 nan 0.000 0.540 111 D N 0.975 121.366 120.400 -0.015 0.000 2.123 111 D HA -0.146 4.494 4.640 0.000 0.000 0.196 111 D C 1.788 178.081 176.300 -0.012 0.000 0.992 111 D CA 1.803 55.795 54.000 -0.014 0.000 0.833 111 D CB -0.348 40.445 40.800 -0.011 0.000 0.954 111 D HN 0.800 nan 8.370 nan 0.000 0.455 112 E N 1.181 121.375 120.200 -0.009 0.000 2.023 112 E HA -0.178 4.172 4.350 0.000 0.000 0.196 112 E C 1.484 178.081 176.600 -0.006 0.000 1.003 112 E CA 1.547 57.943 56.400 -0.006 0.000 0.809 112 E CB -0.210 29.488 29.700 -0.004 0.000 0.755 112 E HN 0.087 nan 8.360 nan 0.000 0.449 113 D N -0.331 120.065 120.400 -0.007 0.000 2.123 113 D HA -0.145 4.495 4.640 0.000 0.000 0.196 113 D C 1.723 178.016 176.300 -0.012 0.000 0.992 113 D CA 1.670 55.666 54.000 -0.007 0.000 0.833 113 D CB -0.515 40.280 40.800 -0.009 0.000 0.954 113 D HN 0.334 nan 8.370 nan 0.000 0.455 114 A N 0.434 123.242 122.820 -0.020 0.000 1.969 114 A HA -0.172 4.148 4.320 0.000 0.000 0.218 114 A C 2.126 179.701 177.584 -0.015 0.000 1.169 114 A CA 1.479 53.501 52.037 -0.026 0.000 0.635 114 A CB -0.414 18.566 19.000 -0.033 0.000 0.810 114 A HN 0.144 nan 8.150 nan 0.000 0.445 115 R N -0.156 120.339 120.500 -0.008 0.000 2.061 115 R HA -0.027 4.313 4.340 0.000 0.000 0.230 115 R C 1.961 178.264 176.300 0.006 0.000 1.140 115 R CA 1.544 57.643 56.100 -0.002 0.000 0.940 115 R CB -0.470 29.829 30.300 -0.002 0.000 0.839 115 R HN 0.471 nan 8.270 nan 0.000 0.429 116 L N 1.065 122.291 121.223 0.005 0.000 2.079 116 L HA -0.222 4.118 4.340 0.000 0.000 0.210 116 L C 2.585 179.466 176.870 0.019 0.000 1.081 116 L CA 0.807 55.654 54.840 0.011 0.000 0.752 116 L CB -0.588 41.477 42.059 0.009 0.000 0.896 116 L HN 0.314 nan 8.230 nan 0.000 0.433 117 L N -0.312 120.918 121.223 0.013 0.000 1.976 117 L HA -0.203 4.137 4.340 0.000 0.000 0.209 117 L C 2.504 179.397 176.870 0.038 0.000 1.071 117 L CA 2.182 57.033 54.840 0.019 0.000 0.746 117 L CB -0.814 41.242 42.059 -0.004 0.000 0.890 117 L HN 0.092 nan 8.230 nan 0.000 0.432 118 T N -0.740 113.829 114.554 0.025 0.000 2.778 118 T HA -0.281 4.069 4.350 0.000 0.000 0.269 118 T C 1.759 176.511 174.700 0.087 0.000 1.050 118 T CA 1.719 63.850 62.100 0.052 0.000 1.137 118 T CB -0.199 68.684 68.868 0.025 0.000 0.860 118 T HN 0.499 nan 8.240 nan 0.000 0.468 119 Q N 0.692 120.523 119.800 0.052 0.000 2.020 119 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 119 Q C 2.514 178.542 176.000 0.047 0.000 0.982 119 Q CA 1.372 57.199 55.803 0.040 0.000 0.838 119 Q CB -0.087 28.665 28.738 0.022 0.000 0.899 119 Q HN 0.404 nan 8.270 nan 0.000 0.423 120 R N -0.313 120.219 120.500 0.055 0.000 2.115 120 R HA -0.262 4.078 4.340 0.000 0.000 0.239 120 R C 2.523 178.863 176.300 0.067 0.000 1.133 120 R CA 2.069 58.202 56.100 0.055 0.000 0.935 120 R CB -0.770 29.566 30.300 0.061 0.000 0.853 120 R HN 0.529 nan 8.270 nan 0.000 0.433 121 H N 0.214 119.283 119.070 -0.001 0.000 2.394 121 H HA -0.203 4.353 4.556 0.000 0.000 0.297 121 H C 2.202 177.526 175.328 -0.005 0.000 1.113 121 H CA 2.223 58.268 56.048 -0.005 0.000 1.277 121 H CB 0.039 29.797 29.762 -0.007 0.000 1.370 121 H HN 0.239 nan 8.280 nan 0.000 0.506 122 R N 0.084 120.569 120.500 -0.025 0.000 2.056 122 R HA -0.083 4.257 4.340 0.000 0.000 0.227 122 R C 2.603 178.850 176.300 -0.088 0.000 1.149 122 R CA 1.380 57.432 56.100 -0.080 0.000 0.937 122 R CB -0.222 30.080 30.300 0.004 0.000 0.835 122 R HN 0.145 nan 8.270 nan 0.000 0.430 123 V N 0.304 120.193 119.914 -0.040 0.000 2.219 123 V HA -0.138 3.982 4.120 0.000 0.000 0.248 123 V C 1.688 177.759 176.094 -0.040 0.000 1.053 123 V CA 1.931 64.212 62.300 -0.032 0.000 1.009 123 V CB -1.357 30.460 31.823 -0.010 0.000 0.636 123 V HN 0.867 nan 8.190 nan 0.000 0.445 124 G N 0.811 109.593 108.800 -0.029 0.000 2.542 124 G HA2 -0.202 3.758 3.960 0.000 0.000 0.235 124 G HA3 -0.202 3.758 3.960 0.000 0.000 0.235 124 G C -0.328 174.578 174.900 0.011 0.000 1.286 124 G CA 0.271 45.353 45.100 -0.030 0.000 0.904 124 G HN 1.013 nan 8.290 nan 0.000 0.577 125 K N -0.929 119.461 120.400 -0.016 0.000 2.607 125 K HA 0.653 4.973 4.320 0.000 0.000 0.287 125 K C -3.015 173.466 176.600 -0.200 0.000 0.996 125 K CA -1.226 55.048 56.287 -0.023 0.000 0.876 125 K CB 1.550 34.088 32.500 0.064 0.000 1.496 125 K HN 0.665 nan 8.250 nan 0.000 0.415 126 P HA 0.082 nan 4.420 nan 0.000 0.273 126 P C -0.028 176.936 177.300 -0.559 0.000 1.250 126 P CA -0.263 62.460 63.100 -0.629 0.000 0.793 126 P CB 0.674 31.746 31.700 -1.047 0.000 1.011 127 Q N -0.612 118.985 119.800 -0.338 0.000 2.167 127 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 127 Q C 0.080 176.047 176.000 -0.055 0.000 0.970 127 Q CA 0.446 56.163 55.803 -0.143 0.000 0.855 127 Q CB -0.387 28.321 28.738 -0.050 0.000 0.911 127 Q HN 0.436 nan 8.270 nan 0.000 0.438 128 F N 1.238 121.095 119.950 -0.154 0.000 2.969 128 F HA -0.234 4.293 4.527 0.000 0.000 0.273 128 F C -0.173 175.638 175.800 0.018 0.000 0.986 128 F CA -0.532 57.313 58.000 -0.258 0.000 0.926 128 F CB -1.222 37.481 39.000 -0.496 0.000 0.887 128 F HN 0.174 nan 8.300 nan 0.000 0.816 129 N N 0.870 119.749 118.700 0.299 0.000 2.489 129 N HA 0.326 5.066 4.740 0.000 0.000 0.284 129 N C 0.249 176.024 175.510 0.442 0.000 1.158 129 N CA -0.775 52.422 53.050 0.245 0.000 0.965 129 N CB 0.888 39.361 38.487 -0.023 0.000 1.195 129 N HN 0.297 nan 8.380 nan 0.000 0.506 130 R N 1.003 121.656 120.500 0.255 0.000 2.623 130 R HA -0.061 4.279 4.340 0.000 0.000 0.271 130 R C 0.352 176.773 176.300 0.202 0.000 1.043 130 R CA -0.165 56.011 56.100 0.126 0.000 1.083 130 R CB 0.420 30.714 30.300 -0.011 0.000 0.974 130 R HN 0.580 nan 8.270 nan 0.000 0.436 131 Q N 3.637 123.465 119.800 0.045 0.000 2.286 131 Q HA -0.128 4.212 4.340 0.000 0.000 0.290 131 Q C -0.740 175.246 176.000 -0.025 0.000 1.049 131 Q CA 0.293 56.127 55.803 0.050 0.000 0.923 131 Q CB 0.608 29.337 28.738 -0.015 0.000 1.183 131 Q HN 0.718 nan 8.270 nan 0.000 0.383 132 D N 0.970 121.290 120.400 -0.132 0.000 3.077 132 D HA -0.266 4.374 4.640 0.000 0.000 0.217 132 D C 0.916 176.961 176.300 -0.424 0.000 1.162 132 D CA 1.556 55.306 54.000 -0.417 0.000 0.943 132 D CB -1.467 39.184 40.800 -0.248 0.000 1.122 132 D HN 0.980 nan 8.370 nan 0.000 0.413 133 H N 0.329 119.301 119.070 -0.163 0.000 2.489 133 H HA -0.172 4.384 4.556 0.000 0.000 0.295 133 H C 1.681 176.979 175.328 -0.050 0.000 1.082 133 H CA 1.980 57.985 56.048 -0.071 0.000 1.295 133 H CB -0.591 29.180 29.762 0.016 0.000 1.380 133 H HN 0.608 nan 8.280 nan 0.000 0.548 134 H N 0.106 118.730 119.070 -0.743 0.000 2.547 134 H HA 0.241 4.797 4.556 0.000 0.000 0.266 134 H C 1.483 176.702 175.328 -0.181 0.000 0.988 134 H CA 0.211 55.988 56.048 -0.452 0.000 1.147 134 H CB 0.035 29.496 29.762 -0.502 0.000 1.365 134 H HN 0.279 nan 8.280 nan 0.000 0.589 135 K N -0.656 119.532 120.400 -0.353 0.000 2.354 135 K HA 0.161 4.481 4.320 0.000 0.000 0.194 135 K C -0.172 176.372 176.600 -0.093 0.000 1.038 135 K CA 0.074 56.256 56.287 -0.176 0.000 1.052 135 K CB 0.623 32.975 32.500 -0.246 0.000 0.861 135 K HN -0.031 nan 8.250 nan 0.000 0.535 136 K N 0.558 120.908 120.400 -0.084 0.000 2.553 136 K HA 0.207 4.527 4.320 0.000 0.000 0.250 136 K C -0.225 176.371 176.600 -0.008 0.000 0.953 136 K CA -0.245 56.019 56.287 -0.039 0.000 0.800 136 K CB 1.404 33.876 32.500 -0.046 0.000 1.243 136 K HN -0.266 nan 8.250 nan 0.000 0.435 137 K N 1.599 122.002 120.400 0.005 0.000 2.148 137 K HA -0.145 4.175 4.320 0.000 0.000 0.204 137 K C 1.380 177.992 176.600 0.020 0.000 1.050 137 K CA 1.498 57.798 56.287 0.021 0.000 0.942 137 K CB 0.088 32.598 32.500 0.018 0.000 0.724 137 K HN 0.525 nan 8.250 nan 0.000 0.446 138 R N 0.486 120.990 120.500 0.007 0.000 2.189 138 R HA -0.015 4.325 4.340 0.000 0.000 0.223 138 R C 0.295 176.599 176.300 0.006 0.000 1.092 138 R CA 0.594 56.696 56.100 0.004 0.000 0.989 138 R CB -0.321 29.976 30.300 -0.005 0.000 0.876 138 R HN -0.145 nan 8.270 nan 0.000 0.457 139 V N 3.167 123.087 119.914 0.011 0.000 2.368 139 V HA 0.119 4.239 4.120 0.000 0.000 0.266 139 V C 0.514 176.646 176.094 0.063 0.000 1.045 139 V CA -0.503 61.809 62.300 0.020 0.000 0.899 139 V CB 1.071 32.897 31.823 0.005 0.000 1.006 139 V HN 0.452 nan 8.190 nan 0.000 0.470 140 S N 3.264 118.989 115.700 0.042 0.000 2.655 140 S HA 0.127 4.597 4.470 0.000 0.000 0.265 140 S C 1.316 175.925 174.600 0.015 0.000 1.240 140 S CA 0.411 58.634 58.200 0.038 0.000 0.986 140 S CB 1.318 64.525 63.200 0.011 0.000 0.985 140 S HN 0.661 nan 8.310 nan 0.000 0.562 141 T N 0.780 115.290 114.554 -0.074 0.000 2.951 141 T HA 0.036 4.386 4.350 0.000 0.000 0.268 141 T C 1.051 175.694 174.700 -0.095 0.000 1.073 141 T CA 1.082 63.026 62.100 -0.260 0.000 1.134 141 T CB -0.691 68.009 68.868 -0.281 0.000 0.884 141 T HN 0.746 nan 8.240 nan 0.000 0.479 142 S N 1.531 117.218 115.700 -0.021 0.000 2.593 142 S HA -0.041 4.429 4.470 0.000 0.000 0.300 142 S C -0.207 174.445 174.600 0.086 0.000 1.267 142 S CA -0.576 57.649 58.200 0.041 0.000 1.065 142 S CB -0.133 63.082 63.200 0.025 0.000 0.807 142 S HN 0.516 nan 8.310 nan 0.000 0.499 143 W N 6.988 128.266 121.300 -0.037 0.000 2.308 143 W HA 0.235 4.895 4.660 0.000 0.000 0.324 143 W C -0.386 176.114 176.519 -0.032 0.000 1.387 143 W CA -0.464 56.863 57.345 -0.030 0.000 1.250 143 W CB 0.336 29.767 29.460 -0.049 0.000 1.257 143 W HN 0.583 nan 8.180 nan 0.000 0.554 144 R N 5.299 125.262 120.500 -0.895 0.000 2.628 144 R HA 0.184 4.524 4.340 0.000 0.000 0.288 144 R C -0.365 175.238 176.300 -1.161 0.000 0.980 144 R CA -1.106 54.554 56.100 -0.732 0.000 0.891 144 R CB 2.023 32.092 30.300 -0.384 0.000 1.188 144 R HN 0.529 nan 8.270 nan 0.000 0.450 145 K N 4.427 124.416 120.400 -0.685 0.000 2.447 145 K HA 0.103 4.423 4.320 0.000 0.000 0.281 145 K C -1.886 174.511 176.600 -0.337 0.000 1.031 145 K CA -0.950 55.084 56.287 -0.421 0.000 1.019 145 K CB 0.446 32.894 32.500 -0.087 0.000 0.918 145 K HN 0.223 nan 8.250 nan 0.000 0.476 146 P HA 0.029 nan 4.420 nan 0.000 0.270 146 P C -0.678 176.572 177.300 -0.083 0.000 1.242 146 P CA 0.057 63.057 63.100 -0.166 0.000 0.768 146 P CB 0.665 32.313 31.700 -0.085 0.000 0.820 147 R N 1.971 122.422 120.500 -0.080 0.000 2.365 147 R HA 0.148 4.488 4.340 0.000 0.000 0.223 147 R C 1.255 177.536 176.300 -0.032 0.000 0.899 147 R CA -0.165 55.907 56.100 -0.048 0.000 1.059 147 R CB 0.168 30.437 30.300 -0.052 0.000 1.086 147 R HN 0.482 nan 8.270 nan 0.000 0.522 148 G N 2.082 110.861 108.800 -0.035 0.000 2.225 148 G HA2 -0.099 3.861 3.960 0.000 0.000 0.245 148 G HA3 -0.099 3.861 3.960 0.000 0.000 0.245 148 G C 0.800 175.693 174.900 -0.012 0.000 1.249 148 G CA -0.263 44.823 45.100 -0.024 0.000 0.919 148 G HN 0.132 nan 8.290 nan 0.000 0.486 149 Q N 1.661 121.456 119.800 -0.009 0.000 2.368 149 Q HA -0.087 4.253 4.340 0.000 0.000 0.210 149 Q C 2.056 178.057 176.000 0.001 0.000 0.982 149 Q CA 1.047 56.849 55.803 -0.002 0.000 0.884 149 Q CB 0.026 28.762 28.738 -0.003 0.000 0.933 149 Q HN 0.731 nan 8.270 nan 0.000 0.460 150 L N -0.485 120.737 121.223 -0.001 0.000 2.731 150 L HA 0.177 4.517 4.340 0.000 0.000 0.240 150 L C 0.832 177.705 176.870 0.004 0.000 1.120 150 L CA -0.366 54.475 54.840 0.002 0.000 0.913 150 L CB 0.500 42.558 42.059 -0.001 0.000 1.213 150 L HN -0.124 nan 8.230 nan 0.000 0.515 151 S N 1.145 116.846 115.700 0.001 0.000 2.784 151 S HA -0.088 4.382 4.470 0.000 0.000 0.322 151 S C 1.462 176.073 174.600 0.018 0.000 1.234 151 S CA -0.114 58.088 58.200 0.003 0.000 1.064 151 S CB 0.384 63.582 63.200 -0.003 0.000 0.787 151 S HN 0.155 nan 8.310 nan 0.000 0.506 152 K N 4.283 124.696 120.400 0.021 0.000 2.097 152 K HA -0.133 4.188 4.320 0.000 0.000 0.205 152 K C 2.084 178.714 176.600 0.050 0.000 1.050 152 K CA 1.469 57.776 56.287 0.033 0.000 0.938 152 K CB -0.463 32.055 32.500 0.031 0.000 0.718 152 K HN 0.834 nan 8.250 nan 0.000 0.442 153 Q N 0.945 120.780 119.800 0.059 0.000 2.046 153 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 153 Q C 2.262 178.322 176.000 0.099 0.000 0.975 153 Q CA 1.056 56.915 55.803 0.094 0.000 0.836 153 Q CB 0.039 28.846 28.738 0.115 0.000 0.896 153 Q HN 0.147 nan 8.270 nan 0.000 0.428 154 R N 0.202 120.745 120.500 0.072 0.000 2.200 154 R HA -0.126 4.214 4.340 0.000 0.000 0.234 154 R C 1.697 178.037 176.300 0.067 0.000 1.127 154 R CA 1.271 57.413 56.100 0.070 0.000 0.989 154 R CB 0.076 30.398 30.300 0.036 0.000 0.869 154 R HN 0.206 nan 8.270 nan 0.000 0.459 155 R N -1.157 119.377 120.500 0.057 0.000 2.276 155 R HA 0.080 4.420 4.340 0.000 0.000 0.196 155 R C 0.650 176.986 176.300 0.059 0.000 0.961 155 R CA 0.578 56.709 56.100 0.050 0.000 1.024 155 R CB 0.524 30.847 30.300 0.038 0.000 0.940 155 R HN 0.395 nan 8.270 nan 0.000 0.480 156 G N 1.885 110.730 108.800 0.075 0.000 2.291 156 G HA2 -0.246 3.714 3.960 0.000 0.000 0.271 156 G HA3 -0.246 3.714 3.960 0.000 0.000 0.271 156 G C -0.123 174.817 174.900 0.066 0.000 1.099 156 G CA -0.391 44.758 45.100 0.082 0.000 0.919 156 G HN 0.203 nan 8.290 nan 0.000 0.496 157 I N 0.630 121.237 120.570 0.061 0.000 2.352 157 I HA 0.188 4.358 4.170 0.000 0.000 0.290 157 I C 1.148 177.296 176.117 0.052 0.000 1.036 157 I CA -0.540 60.789 61.300 0.049 0.000 1.336 157 I CB 1.079 39.104 38.000 0.042 0.000 1.407 157 I HN 0.219 nan 8.210 nan 0.000 0.497 158 K N 5.684 126.111 120.400 0.044 0.000 2.466 158 K HA 0.060 4.380 4.320 0.000 0.000 0.278 158 K C 0.964 177.586 176.600 0.038 0.000 1.048 158 K CA 1.206 57.518 56.287 0.041 0.000 1.088 158 K CB 0.094 32.613 32.500 0.032 0.000 0.884 158 K HN 0.958 nan 8.250 nan 0.000 0.478 159 G N 4.082 112.906 108.800 0.040 0.000 2.278 159 G HA2 -0.169 3.791 3.960 0.000 0.000 0.210 159 G HA3 -0.169 3.791 3.960 0.000 0.000 0.210 159 G C 0.582 175.512 174.900 0.050 0.000 1.000 159 G CA -0.219 44.902 45.100 0.036 0.000 0.635 159 G HN 0.576 nan 8.290 nan 0.000 0.495 160 K N 1.435 121.874 120.400 0.064 0.000 2.444 160 K HA 0.466 4.786 4.320 0.000 0.000 0.193 160 K C 1.165 177.832 176.600 0.112 0.000 1.024 160 K CA 0.940 57.278 56.287 0.085 0.000 1.077 160 K CB 0.130 32.678 32.500 0.080 0.000 0.833 160 K HN 1.752 nan 8.250 nan 0.000 0.517 161 G N 1.446 110.303 108.800 0.095 0.000 2.650 161 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 161 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 161 G C -1.377 173.593 174.900 0.117 0.000 1.205 161 G CA -0.960 44.200 45.100 0.101 0.000 0.781 161 G HN 0.062 nan 8.290 nan 0.000 0.648 162 D N 0.532 120.962 120.400 0.049 0.000 2.304 162 D HA 0.503 5.143 4.640 0.000 0.000 0.250 162 D C 0.643 177.064 176.300 0.203 0.000 1.107 162 D CA 0.511 54.561 54.000 0.083 0.000 0.885 162 D CB 1.446 42.174 40.800 -0.120 0.000 1.192 162 D HN 0.337 nan 8.370 nan 0.000 0.436 163 T N 1.111 115.803 114.554 0.230 0.000 2.889 163 T HA 0.191 4.541 4.350 0.000 0.000 0.291 163 T C 0.257 174.919 174.700 -0.064 0.000 0.995 163 T CA -0.576 61.650 62.100 0.210 0.000 1.092 163 T CB 1.035 70.055 68.868 0.253 0.000 0.954 163 T HN -0.016 nan 8.240 nan 0.000 0.506 164 V N 5.225 124.823 119.914 -0.526 0.000 2.485 164 V HA 0.176 4.296 4.120 0.000 0.000 0.287 164 V C 0.491 176.418 176.094 -0.278 0.000 1.022 164 V CA 0.609 62.360 62.300 -0.915 0.000 1.067 164 V CB 0.081 31.194 31.823 -1.183 0.000 0.967 164 V HN 0.838 nan 8.190 nan 0.000 0.479 165 E N 2.535 122.676 120.200 -0.097 0.000 2.393 165 E HA 0.599 4.949 4.350 0.000 0.000 0.273 165 E C 0.650 177.332 176.600 0.137 0.000 0.918 165 E CA -0.397 56.072 56.400 0.115 0.000 0.773 165 E CB 2.031 31.895 29.700 0.274 0.000 1.275 165 E HN 0.531 nan 8.360 nan 0.000 0.451 166 A N 1.331 124.197 122.820 0.078 0.000 1.972 166 A HA -0.092 4.228 4.320 0.000 0.000 0.219 166 A C 1.927 179.558 177.584 0.079 0.000 1.169 166 A CA 1.856 53.927 52.037 0.058 0.000 0.635 166 A CB -0.973 18.045 19.000 0.029 0.000 0.810 166 A HN 0.737 nan 8.150 nan 0.000 0.446 167 G N -1.577 107.263 108.800 0.066 0.000 2.516 167 G HA2 -0.195 3.765 3.960 0.000 0.000 0.221 167 G HA3 -0.195 3.765 3.960 0.000 0.000 0.221 167 G C 1.119 175.961 174.900 -0.097 0.000 1.107 167 G CA 0.997 46.072 45.100 -0.041 0.000 0.747 167 G HN 0.493 nan 8.290 nan 0.000 0.567 168 F N 0.478 120.446 119.950 0.030 0.000 2.743 168 F HA 0.294 4.821 4.527 0.000 0.000 0.297 168 F C 1.623 177.447 175.800 0.040 0.000 1.131 168 F CA -0.305 57.734 58.000 0.065 0.000 1.426 168 F CB 0.134 39.239 39.000 0.174 0.000 1.116 168 F HN -0.173 nan 8.300 nan 0.000 0.583 169 R N 1.423 122.021 120.500 0.163 0.000 2.705 169 R HA -0.047 4.293 4.340 0.000 0.000 0.264 169 R C 0.665 177.008 176.300 0.072 0.000 0.988 169 R CA 0.321 56.476 56.100 0.092 0.000 1.103 169 R CB -0.117 30.212 30.300 0.049 0.000 0.950 169 R HN 0.216 nan 8.270 nan 0.000 0.427 170 S N 2.020 117.756 115.700 0.059 0.000 2.672 170 S HA 0.478 4.948 4.470 0.000 0.000 0.276 170 S C -2.390 172.229 174.600 0.032 0.000 1.207 170 S CA -1.479 56.749 58.200 0.047 0.000 1.002 170 S CB 1.199 64.427 63.200 0.048 0.000 0.998 170 S HN 0.278 nan 8.310 nan 0.000 0.542 171 P HA 0.119 nan 4.420 nan 0.000 0.262 171 P C 0.855 178.167 177.300 0.020 0.000 1.182 171 P CA 0.130 63.241 63.100 0.019 0.000 0.761 171 P CB 0.075 31.785 31.700 0.017 0.000 0.795 172 T N 3.183 117.746 114.554 0.016 0.000 2.565 172 T HA -0.311 4.039 4.350 0.000 0.000 0.265 172 T C 1.777 176.488 174.700 0.018 0.000 1.082 172 T CA 2.361 64.471 62.100 0.016 0.000 1.173 172 T CB -0.820 68.056 68.868 0.012 0.000 0.864 172 T HN 0.520 nan 8.240 nan 0.000 0.425 173 A N -0.147 122.682 122.820 0.015 0.000 2.093 173 A HA -0.075 4.245 4.320 0.000 0.000 0.222 173 A C 2.299 179.895 177.584 0.020 0.000 1.162 173 A CA 1.780 53.826 52.037 0.016 0.000 0.655 173 A CB -0.499 18.507 19.000 0.011 0.000 0.805 173 A HN 0.444 nan 8.150 nan 0.000 0.461 174 V N -1.509 118.419 119.914 0.023 0.000 3.562 174 V HA 0.121 4.241 4.120 0.000 0.000 0.270 174 V C 1.070 177.185 176.094 0.036 0.000 1.418 174 V CA -0.039 62.279 62.300 0.029 0.000 1.033 174 V CB -0.302 31.537 31.823 0.026 0.000 0.820 174 V HN 0.592 nan 8.190 nan 0.000 0.441 175 R N 1.074 121.594 120.500 0.033 0.000 2.481 175 R HA 0.157 4.497 4.340 0.000 0.000 0.291 175 R C 1.354 177.677 176.300 0.039 0.000 0.934 175 R CA 1.480 57.600 56.100 0.035 0.000 1.116 175 R CB -0.155 30.163 30.300 0.030 0.000 0.895 175 R HN 0.519 nan 8.270 nan 0.000 0.410 176 G N 3.179 112.004 108.800 0.042 0.000 2.258 176 G HA2 -0.298 3.662 3.960 0.000 0.000 0.233 176 G HA3 -0.298 3.662 3.960 0.000 0.000 0.233 176 G C -0.108 174.833 174.900 0.068 0.000 1.006 176 G CA 0.231 45.360 45.100 0.049 0.000 0.620 176 G HN 0.594 nan 8.290 nan 0.000 0.511 177 K N 1.361 121.805 120.400 0.073 0.000 2.436 177 K HA 0.242 4.562 4.320 0.000 0.000 0.275 177 K C 0.690 177.367 176.600 0.127 0.000 0.999 177 K CA -0.439 55.913 56.287 0.107 0.000 0.980 177 K CB 0.358 32.911 32.500 0.087 0.000 0.919 177 K HN 0.440 nan 8.250 nan 0.000 0.484 178 H N 4.482 123.599 119.070 0.078 0.000 2.757 178 H HA 0.007 4.563 4.556 0.000 0.000 0.370 178 H C -1.618 173.748 175.328 0.063 0.000 1.172 178 H CA -1.389 54.707 56.048 0.080 0.000 1.426 178 H CB 1.098 30.931 29.762 0.119 0.000 1.438 178 H HN 0.436 nan 8.280 nan 0.000 0.612 179 P HA -0.206 nan 4.420 nan 0.000 0.217 179 P C 1.416 178.770 177.300 0.090 0.000 1.148 179 P CA 2.028 65.089 63.100 -0.066 0.000 0.828 179 P CB -0.003 31.600 31.700 -0.161 0.000 0.783 180 S N -1.281 114.644 115.700 0.375 0.000 2.469 180 S HA 0.061 4.531 4.470 0.000 0.000 0.238 180 S C 1.806 176.415 174.600 0.016 0.000 0.998 180 S CA 1.328 59.651 58.200 0.204 0.000 0.957 180 S CB -1.323 62.042 63.200 0.276 0.000 0.764 180 S HN 0.365 nan 8.310 nan 0.000 0.514 181 G N -0.264 108.586 108.800 0.083 0.000 2.195 181 G HA2 -0.202 3.758 3.960 0.000 0.000 0.224 181 G HA3 -0.202 3.758 3.960 0.000 0.000 0.224 181 G C -0.002 174.903 174.900 0.007 0.000 0.990 181 G CA -0.185 44.906 45.100 -0.015 0.000 0.639 181 G HN 0.517 nan 8.290 nan 0.000 0.514 182 F N 2.022 122.003 119.950 0.051 0.000 2.471 182 F HA 0.410 4.937 4.527 0.000 0.000 0.353 182 F C 0.953 176.772 175.800 0.032 0.000 1.113 182 F CA -0.426 57.578 58.000 0.006 0.000 1.262 182 F CB 0.668 39.625 39.000 -0.072 0.000 1.146 182 F HN -0.056 nan 8.300 nan 0.000 0.578 183 E N 3.601 123.966 120.200 0.275 0.000 2.259 183 E HA 0.123 4.473 4.350 0.000 0.000 0.281 183 E C -0.426 176.230 176.600 0.094 0.000 1.027 183 E CA -0.283 56.207 56.400 0.149 0.000 0.838 183 E CB 1.100 30.863 29.700 0.105 0.000 1.066 183 E HN 0.596 nan 8.360 nan 0.000 0.401 184 E N 1.043 121.284 120.200 0.068 0.000 2.319 184 E HA 0.359 4.709 4.350 0.000 0.000 0.268 184 E C -0.594 175.999 176.600 -0.012 0.000 1.050 184 E CA -0.619 55.785 56.400 0.007 0.000 0.878 184 E CB 1.644 31.363 29.700 0.032 0.000 1.066 184 E HN 0.094 nan 8.360 nan 0.000 0.406 185 V N 2.572 122.456 119.914 -0.049 0.000 2.482 185 V HA 0.217 4.337 4.120 0.000 0.000 0.295 185 V C -0.212 175.838 176.094 -0.073 0.000 1.026 185 V CA -0.854 61.417 62.300 -0.048 0.000 0.856 185 V CB 1.502 33.294 31.823 -0.053 0.000 1.001 185 V HN 0.546 nan 8.190 nan 0.000 0.424 186 R N 3.149 123.607 120.500 -0.069 0.000 2.449 186 R HA 0.480 4.820 4.340 0.000 0.000 0.296 186 R C -0.870 175.305 176.300 -0.208 0.000 1.047 186 R CA 0.327 56.346 56.100 -0.135 0.000 1.018 186 R CB 0.970 31.217 30.300 -0.088 0.000 0.962 186 R HN 0.535 nan 8.270 nan 0.000 0.428 187 V N 5.602 125.332 119.914 -0.306 0.000 2.656 187 V HA 0.340 4.460 4.120 0.000 0.000 0.307 187 V C -0.310 175.539 176.094 -0.407 0.000 1.051 187 V CA -0.384 61.755 62.300 -0.268 0.000 0.893 187 V CB 1.851 33.591 31.823 -0.138 0.000 0.999 187 V HN 0.992 nan 8.190 nan 0.000 0.426 188 H N 5.603 124.667 119.070 -0.010 0.000 3.046 188 H HA 0.320 4.876 4.556 0.000 0.000 0.262 188 H C 0.349 175.673 175.328 -0.008 0.000 1.044 188 H CA 0.523 56.567 56.048 -0.007 0.000 1.209 188 H CB 0.732 30.491 29.762 -0.004 0.000 1.507 188 H HN 0.826 nan 8.280 nan 0.000 0.507 189 N N -1.407 117.342 118.700 0.081 0.000 3.261 189 N HA 0.028 4.768 4.740 0.000 0.000 0.248 189 N C 0.219 175.740 175.510 0.018 0.000 1.498 189 N CA -0.518 52.559 53.050 0.046 0.000 0.884 189 N CB 1.644 40.163 38.487 0.053 0.000 1.428 189 N HN -0.280 nan 8.380 nan 0.000 0.517 190 V N 0.518 120.437 119.914 0.009 0.000 2.392 190 V HA -0.211 3.909 4.120 0.000 0.000 0.249 190 V C 1.535 177.629 176.094 -0.000 0.000 1.059 190 V CA 1.852 64.151 62.300 -0.002 0.000 1.051 190 V CB -0.749 31.072 31.823 -0.003 0.000 0.658 190 V HN 0.667 nan 8.190 nan 0.000 0.455 191 D N 0.049 120.454 120.400 0.008 0.000 2.263 191 D HA -0.151 4.489 4.640 0.000 0.000 0.208 191 D C 1.772 178.077 176.300 0.009 0.000 0.971 191 D CA 1.110 55.115 54.000 0.008 0.000 0.867 191 D CB -0.190 40.617 40.800 0.012 0.000 0.929 191 D HN 0.476 nan 8.370 nan 0.000 0.492 192 D N 0.226 120.634 120.400 0.013 0.000 2.224 192 D HA -0.048 4.592 4.640 0.000 0.000 0.205 192 D C 2.162 178.456 176.300 -0.011 0.000 0.965 192 D CA 0.144 54.150 54.000 0.010 0.000 0.852 192 D CB -0.075 40.734 40.800 0.014 0.000 0.947 192 D HN 0.287 nan 8.370 nan 0.000 0.494 193 L N 0.620 121.832 121.223 -0.018 0.000 2.549 193 L HA -0.047 4.293 4.340 0.000 0.000 0.229 193 L C 1.096 177.952 176.870 -0.023 0.000 1.158 193 L CA 0.442 55.264 54.840 -0.029 0.000 0.842 193 L CB -0.222 41.817 42.059 -0.032 0.000 0.952 193 L HN -0.082 nan 8.230 nan 0.000 0.452 194 E N 0.149 120.341 120.200 -0.013 0.000 2.129 194 E HA 0.290 4.640 4.350 0.000 0.000 0.283 194 E C 0.771 177.367 176.600 -0.007 0.000 1.080 194 E CA 0.538 56.932 56.400 -0.009 0.000 0.867 194 E CB 0.431 30.129 29.700 -0.004 0.000 1.056 194 E HN 0.267 nan 8.360 nan 0.000 0.404 195 G N 2.860 111.655 108.800 -0.008 0.000 2.229 195 G HA2 -0.224 3.736 3.960 0.000 0.000 0.189 195 G HA3 -0.224 3.736 3.960 0.000 0.000 0.189 195 G C 0.022 174.918 174.900 -0.007 0.000 1.000 195 G CA -0.131 44.966 45.100 -0.005 0.000 0.663 195 G HN 0.478 nan 8.290 nan 0.000 0.493 196 V N 2.527 122.431 119.914 -0.016 0.000 2.427 196 V HA 0.354 4.474 4.120 0.000 0.000 0.268 196 V C 0.300 176.382 176.094 -0.020 0.000 1.046 196 V CA -0.407 61.878 62.300 -0.024 0.000 0.970 196 V CB 1.542 33.336 31.823 -0.048 0.000 1.001 196 V HN 0.354 nan 8.190 nan 0.000 0.476 197 D N 4.733 125.131 120.400 -0.003 0.000 2.359 197 D HA 0.094 4.734 4.640 0.000 0.000 0.250 197 D C 1.409 177.721 176.300 0.020 0.000 1.264 197 D CA 0.419 54.428 54.000 0.014 0.000 0.911 197 D CB 1.479 42.298 40.800 0.033 0.000 1.056 197 D HN 0.638 nan 8.370 nan 0.000 0.499 198 G N 3.696 112.499 108.800 0.004 0.000 2.501 198 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 198 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 198 G C 1.120 176.089 174.900 0.114 0.000 1.114 198 G CA 0.298 45.396 45.100 -0.003 0.000 0.757 198 G HN 0.449 nan 8.290 nan 0.000 0.559 199 D N -0.564 119.918 120.400 0.136 0.000 2.183 199 D HA 0.026 4.666 4.640 0.000 0.000 0.205 199 D C 2.527 178.995 176.300 0.281 0.000 0.962 199 D CA 0.980 55.090 54.000 0.183 0.000 0.849 199 D CB -0.059 40.792 40.800 0.086 0.000 0.978 199 D HN 0.181 nan 8.370 nan 0.000 0.488 200 T N 0.494 115.187 114.554 0.233 0.000 2.953 200 T HA 0.079 4.429 4.350 0.000 0.000 0.247 200 T C 0.488 175.417 174.700 0.382 0.000 1.029 200 T CA 0.407 62.646 62.100 0.231 0.000 1.144 200 T CB 0.451 69.387 68.868 0.113 0.000 0.870 200 T HN 0.094 nan 8.240 nan 0.000 0.446 201 E N 0.474 120.788 120.200 0.190 0.000 2.207 201 E HA 0.700 5.050 4.350 0.000 0.000 0.270 201 E C -0.886 175.454 176.600 -0.433 0.000 0.927 201 E CA -0.814 55.593 56.400 0.011 0.000 0.799 201 E CB 2.055 31.743 29.700 -0.020 0.000 1.172 201 E HN 0.284 nan 8.360 nan 0.000 0.404 202 A N 1.780 124.211 122.820 -0.648 0.000 2.313 202 A HA 0.698 5.019 4.320 0.000 0.000 0.323 202 A C -0.926 176.429 177.584 -0.382 0.000 1.133 202 A CA -0.670 50.863 52.037 -0.839 0.000 0.847 202 A CB 1.603 19.953 19.000 -1.083 0.000 1.308 202 A HN 0.383 nan 8.150 nan 0.000 0.475 203 V N 0.185 119.917 119.914 -0.304 0.000 2.769 203 V HA 0.679 4.799 4.120 0.000 0.000 0.312 203 V C -0.329 175.675 176.094 -0.150 0.000 1.061 203 V CA -0.733 61.453 62.300 -0.189 0.000 0.931 203 V CB 1.835 33.565 31.823 -0.154 0.000 1.010 203 V HN 0.914 nan 8.190 nan 0.000 0.433 204 R N 5.182 125.612 120.500 -0.117 0.000 2.388 204 R HA 0.550 4.890 4.340 0.000 0.000 0.314 204 R C -1.067 175.168 176.300 -0.108 0.000 0.959 204 R CA -0.573 55.474 56.100 -0.089 0.000 0.851 204 R CB 1.038 31.305 30.300 -0.055 0.000 1.168 204 R HN 0.714 nan 8.270 nan 0.000 0.472 205 I N 4.180 124.695 120.570 -0.091 0.000 2.517 205 I HA 0.129 4.299 4.170 0.000 0.000 0.285 205 I C 0.907 176.968 176.117 -0.093 0.000 1.106 205 I CA -0.133 61.106 61.300 -0.102 0.000 1.402 205 I CB 1.229 39.193 38.000 -0.060 0.000 1.399 205 I HN 0.702 nan 8.210 nan 0.000 0.535 206 A N 4.948 127.672 122.820 -0.159 0.000 2.598 206 A HA -0.015 4.305 4.320 0.000 0.000 0.239 206 A C 1.566 179.151 177.584 0.002 0.000 1.032 206 A CA 0.557 52.551 52.037 -0.073 0.000 0.760 206 A CB 0.113 19.112 19.000 -0.001 0.000 0.946 206 A HN 0.959 nan 8.150 nan 0.000 0.512 207 S N 2.195 117.906 115.700 0.019 0.000 2.442 207 S HA -0.179 4.291 4.470 0.000 0.000 0.236 207 S C 1.514 176.134 174.600 0.034 0.000 1.007 207 S CA 1.520 59.734 58.200 0.024 0.000 0.965 207 S CB -0.231 62.984 63.200 0.025 0.000 0.773 207 S HN 0.763 nan 8.310 nan 0.000 0.504 208 K N 0.855 121.286 120.400 0.051 0.000 2.155 208 K HA 0.114 4.434 4.320 0.000 0.000 0.203 208 K C 0.187 176.816 176.600 0.048 0.000 1.052 208 K CA 0.434 56.752 56.287 0.050 0.000 0.948 208 K CB -0.379 32.157 32.500 0.061 0.000 0.728 208 K HN 0.268 nan 8.250 nan 0.000 0.448 209 V N 2.263 122.212 119.914 0.058 0.000 2.644 209 V HA -0.057 4.063 4.120 0.000 0.000 0.305 209 V C 1.045 177.156 176.094 0.029 0.000 1.053 209 V CA 0.105 62.433 62.300 0.046 0.000 1.186 209 V CB 0.365 32.212 31.823 0.040 0.000 0.895 209 V HN 0.296 nan 8.190 nan 0.000 0.490 210 G N 3.217 112.032 108.800 0.024 0.000 2.572 210 G HA2 0.428 4.388 3.960 0.000 0.000 0.261 210 G HA3 0.428 4.388 3.960 0.000 0.000 0.261 210 G C 1.071 175.979 174.900 0.014 0.000 1.197 210 G CA -0.034 45.077 45.100 0.018 0.000 0.870 210 G HN 1.066 nan 8.290 nan 0.000 0.548 211 A N 0.899 123.727 122.820 0.013 0.000 1.903 211 A HA -0.198 4.122 4.320 0.000 0.000 0.219 211 A C 2.358 179.947 177.584 0.008 0.000 1.191 211 A CA 2.190 54.233 52.037 0.012 0.000 0.638 211 A CB -0.562 18.445 19.000 0.012 0.000 0.823 211 A HN 0.740 nan 8.150 nan 0.000 0.451 212 R N -0.278 120.227 120.500 0.007 0.000 2.082 212 R HA -0.195 4.145 4.340 0.000 0.000 0.234 212 R C 2.316 178.618 176.300 0.004 0.000 1.136 212 R CA 2.142 58.245 56.100 0.005 0.000 0.935 212 R CB -0.359 29.944 30.300 0.005 0.000 0.842 212 R HN 0.521 nan 8.270 nan 0.000 0.430 213 K N 0.071 120.475 120.400 0.006 0.000 2.211 213 K HA -0.125 4.195 4.320 0.000 0.000 0.203 213 K C 2.261 178.863 176.600 0.002 0.000 1.050 213 K CA 1.152 57.443 56.287 0.006 0.000 0.945 213 K CB 0.052 32.559 32.500 0.013 0.000 0.732 213 K HN 0.179 nan 8.250 nan 0.000 0.451 214 R N 0.545 121.046 120.500 0.002 0.000 2.070 214 R HA -0.163 4.177 4.340 0.000 0.000 0.233 214 R C 2.266 178.559 176.300 -0.011 0.000 1.137 214 R CA 1.875 57.972 56.100 -0.005 0.000 0.945 214 R CB -0.254 30.046 30.300 -0.000 0.000 0.845 214 R HN 0.352 nan 8.270 nan 0.000 0.430 215 E N 0.625 120.820 120.200 -0.008 0.000 2.171 215 E HA -0.255 4.095 4.350 0.000 0.000 0.197 215 E C 1.897 178.488 176.600 -0.015 0.000 0.997 215 E CA 1.353 57.746 56.400 -0.012 0.000 0.810 215 E CB 0.129 29.824 29.700 -0.008 0.000 0.738 215 E HN 0.281 nan 8.360 nan 0.000 0.467 216 R N -0.139 120.354 120.500 -0.011 0.000 2.062 216 R HA 0.010 4.350 4.340 0.000 0.000 0.226 216 R C 2.572 178.862 176.300 -0.017 0.000 1.125 216 R CA 1.246 57.339 56.100 -0.012 0.000 0.966 216 R CB -0.193 30.103 30.300 -0.007 0.000 0.861 216 R HN 0.252 nan 8.270 nan 0.000 0.433 217 I N 1.049 121.608 120.570 -0.018 0.000 2.179 217 I HA -0.263 3.907 4.170 0.000 0.000 0.242 217 I C 2.117 178.213 176.117 -0.035 0.000 1.088 217 I CA 1.476 62.761 61.300 -0.025 0.000 1.357 217 I CB -0.327 37.657 38.000 -0.026 0.000 1.051 217 I HN 0.242 nan 8.210 nan 0.000 0.409 218 E N 0.716 120.894 120.200 -0.036 0.000 2.077 218 E HA -0.276 4.074 4.350 0.000 0.000 0.193 218 E C 2.077 178.650 176.600 -0.044 0.000 0.989 218 E CA 1.693 58.066 56.400 -0.045 0.000 0.800 218 E CB -0.069 29.605 29.700 -0.044 0.000 0.746 218 E HN 0.649 nan 8.360 nan 0.000 0.452 219 E N 0.853 121.032 120.200 -0.035 0.000 2.072 219 E HA -0.202 4.148 4.350 0.000 0.000 0.190 219 E C 1.911 178.493 176.600 -0.031 0.000 0.982 219 E CA 1.056 57.437 56.400 -0.032 0.000 0.803 219 E CB -0.148 29.537 29.700 -0.025 0.000 0.755 219 E HN 0.138 nan 8.360 nan 0.000 0.453 220 E N 0.484 120.667 120.200 -0.028 0.000 2.274 220 E HA -0.075 4.275 4.350 0.000 0.000 0.194 220 E C 1.931 178.511 176.600 -0.034 0.000 0.996 220 E CA 0.848 57.232 56.400 -0.027 0.000 0.840 220 E CB -0.046 29.641 29.700 -0.022 0.000 0.772 220 E HN 0.430 nan 8.360 nan 0.000 0.491 221 A N 1.048 123.843 122.820 -0.042 0.000 1.898 221 A HA -0.228 4.092 4.320 0.000 0.000 0.216 221 A C 2.041 179.592 177.584 -0.055 0.000 1.181 221 A CA 1.625 53.629 52.037 -0.055 0.000 0.620 221 A CB -0.521 18.438 19.000 -0.069 0.000 0.819 221 A HN 0.393 nan 8.150 nan 0.000 0.442 222 E N -0.172 119.997 120.200 -0.051 0.000 2.153 222 E HA -0.213 4.137 4.350 0.000 0.000 0.194 222 E C 0.877 177.456 176.600 -0.035 0.000 0.988 222 E CA 1.341 57.713 56.400 -0.047 0.000 0.811 222 E CB -0.155 29.517 29.700 -0.046 0.000 0.746 222 E HN 0.532 nan 8.360 nan 0.000 0.466 223 D N -0.191 120.190 120.400 -0.030 0.000 2.347 223 D HA -0.018 4.622 4.640 0.000 0.000 0.215 223 D C 1.119 177.406 176.300 -0.022 0.000 0.976 223 D CA 0.841 54.827 54.000 -0.023 0.000 0.884 223 D CB 0.394 41.182 40.800 -0.020 0.000 0.915 223 D HN 0.288 nan 8.370 nan 0.000 0.526 224 A N -0.055 122.749 122.820 -0.027 0.000 2.308 224 A HA 0.424 4.744 4.320 0.000 0.000 0.217 224 A C 1.595 179.164 177.584 -0.026 0.000 1.216 224 A CA 0.659 52.680 52.037 -0.026 0.000 0.864 224 A CB -0.017 18.965 19.000 -0.032 0.000 0.902 224 A HN 0.157 nan 8.150 nan 0.000 0.499 225 G N -0.208 108.576 108.800 -0.027 0.000 2.221 225 G HA2 -0.228 3.732 3.960 0.000 0.000 0.265 225 G HA3 -0.228 3.732 3.960 0.000 0.000 0.265 225 G C -0.051 174.826 174.900 -0.037 0.000 1.041 225 G CA 0.543 45.631 45.100 -0.020 0.000 0.807 225 G HN 0.534 nan 8.290 nan 0.000 0.502 226 I N -0.200 120.330 120.570 -0.068 0.000 2.404 226 I HA 0.423 4.593 4.170 0.000 0.000 0.293 226 I C 0.750 176.777 176.117 -0.149 0.000 0.992 226 I CA -1.075 60.151 61.300 -0.124 0.000 1.149 226 I CB 1.652 39.576 38.000 -0.125 0.000 1.315 226 I HN 0.201 nan 8.210 nan 0.000 0.446 227 R N 5.128 125.489 120.500 -0.232 0.000 2.490 227 R HA 0.544 4.884 4.340 0.000 0.000 0.278 227 R C -1.406 174.752 176.300 -0.236 0.000 1.069 227 R CA -0.367 55.607 56.100 -0.211 0.000 1.080 227 R CB 1.374 31.541 30.300 -0.223 0.000 1.030 227 R HN 0.466 nan 8.270 nan 0.000 0.491 228 V N 6.872 126.690 119.914 -0.161 0.000 2.347 228 V HA 0.124 4.244 4.120 0.000 0.000 0.280 228 V C 1.208 177.233 176.094 -0.116 0.000 1.021 228 V CA -0.437 61.779 62.300 -0.139 0.000 0.847 228 V CB 1.569 33.332 31.823 -0.100 0.000 0.990 228 V HN 0.865 nan 8.190 nan 0.000 0.444 229 L N 3.849 124.995 121.223 -0.129 0.000 2.131 229 L HA -0.030 4.310 4.340 0.000 0.000 0.210 229 L C 1.118 177.989 176.870 0.002 0.000 1.092 229 L CA 0.985 55.774 54.840 -0.085 0.000 0.759 229 L CB -0.168 41.822 42.059 -0.115 0.000 0.903 229 L HN 0.841 nan 8.230 nan 0.000 0.435 230 N N 0.128 118.828 118.700 0.001 0.000 2.976 230 N HA 0.261 5.001 4.740 0.000 0.000 0.255 230 N C -2.809 172.725 175.510 0.040 0.000 1.312 230 N CA -1.435 51.642 53.050 0.045 0.000 0.897 230 N CB 0.299 38.806 38.487 0.033 0.000 1.184 230 N HN 0.049 nan 8.380 nan 0.000 0.497 231 P HA 0.196 nan 4.420 nan 0.000 0.282 231 P C -0.230 177.085 177.300 0.025 0.000 1.249 231 P CA -0.037 63.051 63.100 -0.021 0.000 0.806 231 P CB 1.169 32.795 31.700 -0.123 0.000 0.984 232 T N 2.445 116.985 114.554 -0.023 0.000 2.919 232 T HA 0.161 4.511 4.350 0.000 0.000 0.302 232 T C -0.394 174.267 174.700 -0.065 0.000 1.031 232 T CA 0.647 62.770 62.100 0.038 0.000 1.127 232 T CB -0.245 68.628 68.868 0.008 0.000 0.952 232 T HN 0.198 nan 8.240 nan 0.000 0.540 233 Y N 2.194 122.493 120.300 -0.002 0.000 2.417 233 Y HA 0.449 4.999 4.550 0.000 0.000 0.336 233 Y C 0.224 176.124 175.900 -0.000 0.000 0.961 233 Y CA -0.723 57.377 58.100 -0.000 0.000 1.215 233 Y CB 0.601 39.062 38.460 0.002 0.000 1.120 233 Y HN 0.311 nan 8.280 nan 0.000 0.499 234 V N 3.010 122.946 119.914 0.036 0.000 2.834 234 V HA 0.380 4.500 4.120 0.000 0.000 0.313 234 V C -0.518 175.600 176.094 0.041 0.000 1.060 234 V CA -1.238 61.081 62.300 0.033 0.000 0.989 234 V CB 1.833 33.654 31.823 -0.004 0.000 1.041 234 V HN 0.535 nan 8.190 nan 0.000 0.459 235 E N 1.736 121.957 120.200 0.035 0.000 2.081 235 E HA 0.542 4.892 4.350 0.000 0.000 0.281 235 E C -0.609 176.002 176.600 0.018 0.000 0.986 235 E CA -0.209 56.211 56.400 0.032 0.000 0.796 235 E CB 1.177 30.895 29.700 0.030 0.000 1.085 235 E HN 0.365 nan 8.360 nan 0.000 0.398 236 V N 0.000 119.923 119.914 0.015 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.304 62.300 0.007 0.000 1.235 236 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556