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 1m1k_1_Z 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 0.019 0.000 1.109 95 T CA 0.000 62.109 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.105 121.320 120.200 0.024 0.000 2.392 96 E HA 0.716 5.066 4.350 0.000 0.000 0.269 96 E C -1.177 175.453 176.600 0.050 0.000 0.924 96 E CA -1.135 55.285 56.400 0.034 0.000 0.784 96 E CB 1.426 31.146 29.700 0.032 0.000 1.292 96 E HN 0.109 nan 8.360 nan 0.000 0.447 97 L N 1.732 123.001 121.223 0.076 0.000 2.349 97 L HA 0.292 4.632 4.340 0.000 0.000 0.275 97 L C -0.050 176.906 176.870 0.143 0.000 1.115 97 L CA -0.348 54.571 54.840 0.132 0.000 0.820 97 L CB 0.811 42.978 42.059 0.180 0.000 1.135 97 L HN 0.506 nan 8.230 nan 0.000 0.445 98 Q N 2.292 122.145 119.800 0.088 0.000 2.315 98 Q HA 0.521 4.861 4.340 0.000 0.000 0.273 98 Q C -0.979 174.846 176.000 -0.293 0.000 1.053 98 Q CA -0.639 55.139 55.803 -0.042 0.000 0.817 98 Q CB 2.556 31.268 28.738 -0.043 0.000 1.326 98 Q HN 0.709 nan 8.270 nan 0.000 0.423 99 A N 2.707 125.173 122.820 -0.589 0.000 2.331 99 A HA 0.561 4.881 4.320 0.000 0.000 0.283 99 A C 0.113 177.451 177.584 -0.409 0.000 1.142 99 A CA -0.387 51.090 52.037 -0.933 0.000 0.812 99 A CB 0.474 18.749 19.000 -1.208 0.000 1.074 99 A HN 0.632 nan 8.150 nan 0.000 0.497 100 R N 1.044 121.357 120.500 -0.311 0.000 2.774 100 R HA 0.482 4.822 4.340 0.000 0.000 0.269 100 R C 1.005 177.215 176.300 -0.150 0.000 1.068 100 R CA 0.889 56.885 56.100 -0.173 0.000 1.180 100 R CB 0.209 30.436 30.300 -0.122 0.000 1.077 100 R HN 1.586 nan 8.270 nan 0.000 0.513 101 G N 0.232 108.968 108.800 -0.105 0.000 2.750 101 G HA2 -0.268 3.692 3.960 0.000 0.000 0.228 101 G HA3 -0.268 3.692 3.960 0.000 0.000 0.228 101 G C -0.345 174.506 174.900 -0.081 0.000 1.367 101 G CA -0.723 44.322 45.100 -0.091 0.000 0.871 101 G HN 0.483 nan 8.290 nan 0.000 0.560 102 L N 1.233 122.412 121.223 -0.072 0.000 2.480 102 L HA 0.234 4.574 4.340 0.000 0.000 0.243 102 L C 2.127 178.970 176.870 -0.044 0.000 1.315 102 L CA 0.130 54.940 54.840 -0.050 0.000 1.231 102 L CB -0.377 41.657 42.059 -0.041 0.000 1.444 102 L HN 0.694 nan 8.230 nan 0.000 0.409 103 T N -0.320 114.205 114.554 -0.048 0.000 2.759 103 T HA -0.136 4.214 4.350 0.000 0.000 0.269 103 T C 1.633 176.341 174.700 0.014 0.000 1.042 103 T CA 1.434 63.518 62.100 -0.028 0.000 1.140 103 T CB 0.021 68.869 68.868 -0.035 0.000 0.864 103 T HN 0.472 nan 8.240 nan 0.000 0.455 104 E N 0.978 121.189 120.200 0.018 0.000 2.482 104 E HA 0.071 4.421 4.350 0.000 0.000 0.196 104 E C 0.866 177.504 176.600 0.064 0.000 1.047 104 E CA 0.107 56.530 56.400 0.038 0.000 0.869 104 E CB -0.041 29.673 29.700 0.024 0.000 0.836 104 E HN 0.476 nan 8.360 nan 0.000 0.520 105 K N 1.565 122.014 120.400 0.082 0.000 2.448 105 K HA 0.035 4.355 4.320 0.000 0.000 0.278 105 K C -0.469 176.294 176.600 0.272 0.000 1.009 105 K CA 0.576 56.951 56.287 0.147 0.000 0.995 105 K CB 0.514 33.097 32.500 0.138 0.000 0.917 105 K HN -0.210 nan 8.250 nan 0.000 0.481 106 T N 6.107 120.754 114.554 0.154 0.000 2.887 106 T HA 0.425 4.775 4.350 0.000 0.000 0.288 106 T C -2.499 172.037 174.700 -0.273 0.000 1.021 106 T CA -1.336 60.723 62.100 -0.069 0.000 1.000 106 T CB 1.768 70.584 68.868 -0.086 0.000 1.034 106 T HN 0.574 nan 8.240 nan 0.000 0.467 107 P HA 0.296 nan 4.420 nan 0.000 0.278 107 P C -1.350 175.758 177.300 -0.320 0.000 1.258 107 P CA -0.559 62.100 63.100 -0.735 0.000 0.811 107 P CB 0.833 31.776 31.700 -1.261 0.000 1.063 108 D N 1.803 122.106 120.400 -0.162 0.000 2.280 108 D HA 0.371 5.011 4.640 0.000 0.000 0.236 108 D C -0.584 175.664 176.300 -0.087 0.000 1.082 108 D CA -0.386 53.556 54.000 -0.097 0.000 0.834 108 D CB 1.113 41.886 40.800 -0.044 0.000 1.100 108 D HN 0.253 nan 8.370 nan 0.000 0.486 109 L N 1.319 122.492 121.223 -0.083 0.000 2.354 109 L HA 0.327 4.667 4.340 0.000 0.000 0.269 109 L C 0.874 177.719 176.870 -0.042 0.000 1.005 109 L CA -1.125 53.678 54.840 -0.063 0.000 0.819 109 L CB 2.044 44.058 42.059 -0.075 0.000 1.311 109 L HN 0.494 nan 8.230 nan 0.000 0.423 110 S N -0.654 115.029 115.700 -0.029 0.000 2.569 110 S HA -0.005 4.465 4.470 0.000 0.000 0.274 110 S C 0.599 175.185 174.600 -0.022 0.000 1.353 110 S CA -0.469 57.719 58.200 -0.021 0.000 1.023 110 S CB 0.692 63.883 63.200 -0.014 0.000 0.876 110 S HN 0.649 nan 8.310 nan 0.000 0.540 111 D N 1.004 121.393 120.400 -0.018 0.000 2.104 111 D HA -0.155 4.485 4.640 0.000 0.000 0.194 111 D C 1.784 178.075 176.300 -0.015 0.000 0.994 111 D CA 1.862 55.851 54.000 -0.017 0.000 0.830 111 D CB -0.358 40.434 40.800 -0.013 0.000 0.959 111 D HN 0.827 nan 8.370 nan 0.000 0.452 112 E N 1.087 121.280 120.200 -0.012 0.000 2.085 112 E HA -0.172 4.178 4.350 0.000 0.000 0.194 112 E C 1.418 178.012 176.600 -0.009 0.000 0.994 112 E CA 1.381 57.776 56.400 -0.009 0.000 0.801 112 E CB -0.111 29.586 29.700 -0.006 0.000 0.743 112 E HN 0.104 nan 8.360 nan 0.000 0.453 113 D N -0.541 119.851 120.400 -0.013 0.000 2.117 113 D HA -0.070 4.570 4.640 0.000 0.000 0.198 113 D C 1.701 177.990 176.300 -0.020 0.000 0.982 113 D CA 1.641 55.632 54.000 -0.014 0.000 0.828 113 D CB -0.436 40.353 40.800 -0.018 0.000 0.967 113 D HN 0.316 nan 8.370 nan 0.000 0.464 114 A N 0.414 123.218 122.820 -0.028 0.000 2.015 114 A HA -0.138 4.182 4.320 0.000 0.000 0.219 114 A C 2.100 179.671 177.584 -0.022 0.000 1.163 114 A CA 1.295 53.312 52.037 -0.034 0.000 0.646 114 A CB -0.381 18.594 19.000 -0.042 0.000 0.806 114 A HN 0.133 nan 8.150 nan 0.000 0.448 115 R N -0.100 120.391 120.500 -0.014 0.000 2.057 115 R HA -0.001 4.339 4.340 0.000 0.000 0.229 115 R C 1.870 178.171 176.300 0.002 0.000 1.136 115 R CA 1.417 57.513 56.100 -0.006 0.000 0.952 115 R CB -0.445 29.852 30.300 -0.005 0.000 0.848 115 R HN 0.458 nan 8.270 nan 0.000 0.430 116 L N 1.005 122.229 121.223 0.001 0.000 2.079 116 L HA -0.206 4.134 4.340 0.000 0.000 0.210 116 L C 2.577 179.456 176.870 0.015 0.000 1.081 116 L CA 0.810 55.655 54.840 0.008 0.000 0.752 116 L CB -0.544 41.518 42.059 0.006 0.000 0.896 116 L HN 0.305 nan 8.230 nan 0.000 0.433 117 L N -0.415 120.813 121.223 0.007 0.000 2.017 117 L HA -0.182 4.158 4.340 0.000 0.000 0.208 117 L C 2.484 179.372 176.870 0.031 0.000 1.073 117 L CA 2.027 56.875 54.840 0.012 0.000 0.745 117 L CB -0.666 41.386 42.059 -0.013 0.000 0.894 117 L HN 0.096 nan 8.230 nan 0.000 0.432 118 T N -0.882 113.682 114.554 0.016 0.000 2.833 118 T HA -0.253 4.097 4.350 0.000 0.000 0.269 118 T C 1.730 176.479 174.700 0.080 0.000 1.054 118 T CA 1.638 63.761 62.100 0.038 0.000 1.135 118 T CB -0.142 68.733 68.868 0.011 0.000 0.869 118 T HN 0.494 nan 8.240 nan 0.000 0.466 119 Q N 0.866 120.696 119.800 0.050 0.000 1.993 119 Q HA -0.139 4.202 4.340 0.000 0.000 0.202 119 Q C 2.530 178.563 176.000 0.054 0.000 0.984 119 Q CA 1.381 57.210 55.803 0.043 0.000 0.837 119 Q CB -0.110 28.642 28.738 0.025 0.000 0.902 119 Q HN 0.364 nan 8.270 nan 0.000 0.423 120 R N -0.400 120.134 120.500 0.058 0.000 2.096 120 R HA -0.247 4.093 4.340 0.000 0.000 0.240 120 R C 2.509 178.857 176.300 0.080 0.000 1.139 120 R CA 1.969 58.105 56.100 0.060 0.000 0.952 120 R CB -0.616 29.719 30.300 0.058 0.000 0.854 120 R HN 0.542 nan 8.270 nan 0.000 0.436 121 H N 0.231 119.302 119.070 0.001 0.000 2.421 121 H HA -0.117 4.439 4.556 0.000 0.000 0.298 121 H C 2.098 177.425 175.328 -0.001 0.000 1.087 121 H CA 1.726 57.773 56.048 -0.002 0.000 1.330 121 H CB 0.061 29.820 29.762 -0.005 0.000 1.388 121 H HN 0.210 nan 8.280 nan 0.000 0.526 122 R N 0.413 120.932 120.500 0.031 0.000 2.052 122 R HA -0.066 4.274 4.340 0.000 0.000 0.226 122 R C 2.452 178.714 176.300 -0.063 0.000 1.145 122 R CA 1.310 57.388 56.100 -0.037 0.000 0.952 122 R CB -0.266 30.056 30.300 0.037 0.000 0.847 122 R HN 0.171 nan 8.270 nan 0.000 0.431 123 V N 0.716 120.618 119.914 -0.020 0.000 2.287 123 V HA -0.096 4.024 4.120 0.000 0.000 0.248 123 V C 1.619 177.701 176.094 -0.020 0.000 1.053 123 V CA 1.682 63.974 62.300 -0.013 0.000 1.027 123 V CB -1.292 30.536 31.823 0.008 0.000 0.646 123 V HN 0.836 nan 8.190 nan 0.000 0.447 124 G N 0.899 109.687 108.800 -0.020 0.000 2.645 124 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 124 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 124 G C -0.281 174.634 174.900 0.025 0.000 1.322 124 G CA 0.331 45.417 45.100 -0.023 0.000 0.898 124 G HN 0.947 nan 8.290 nan 0.000 0.573 125 K N -0.994 119.407 120.400 0.001 0.000 2.579 125 K HA 0.678 4.998 4.320 0.000 0.000 0.284 125 K C -2.976 173.513 176.600 -0.184 0.000 0.990 125 K CA -1.299 54.991 56.287 0.005 0.000 0.880 125 K CB 1.832 34.395 32.500 0.106 0.000 1.488 125 K HN 0.665 nan 8.250 nan 0.000 0.425 126 P HA 0.089 nan 4.420 nan 0.000 0.272 126 P C 0.009 176.952 177.300 -0.594 0.000 1.240 126 P CA -0.236 62.464 63.100 -0.667 0.000 0.791 126 P CB 0.806 31.870 31.700 -1.060 0.000 0.978 127 Q N -0.319 119.267 119.800 -0.357 0.000 2.170 127 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 127 Q C 0.070 176.033 176.000 -0.061 0.000 0.976 127 Q CA 0.679 56.388 55.803 -0.156 0.000 0.858 127 Q CB -0.468 28.227 28.738 -0.071 0.000 0.907 127 Q HN 0.452 nan 8.270 nan 0.000 0.433 128 F N 0.910 120.768 119.950 -0.154 0.000 3.027 128 F HA -0.234 4.293 4.527 0.000 0.000 0.276 128 F C -0.203 175.636 175.800 0.065 0.000 0.967 128 F CA -0.427 57.430 58.000 -0.238 0.000 0.929 128 F CB -1.306 37.384 39.000 -0.516 0.000 0.873 128 F HN 0.154 nan 8.300 nan 0.000 0.787 129 N N 0.983 119.874 118.700 0.319 0.000 2.492 129 N HA 0.300 5.040 4.740 0.000 0.000 0.289 129 N C 0.286 176.076 175.510 0.466 0.000 1.133 129 N CA -0.758 52.456 53.050 0.273 0.000 0.961 129 N CB 1.014 39.490 38.487 -0.018 0.000 1.186 129 N HN 0.302 nan 8.380 nan 0.000 0.493 130 R N 1.184 121.865 120.500 0.302 0.000 2.583 130 R HA -0.096 4.244 4.340 0.000 0.000 0.274 130 R C 0.444 176.851 176.300 0.180 0.000 0.998 130 R CA -0.038 56.125 56.100 0.105 0.000 1.081 130 R CB 0.400 30.694 30.300 -0.011 0.000 0.940 130 R HN 0.562 nan 8.270 nan 0.000 0.413 131 Q N 3.705 123.522 119.800 0.027 0.000 2.283 131 Q HA -0.145 4.195 4.340 0.000 0.000 0.301 131 Q C -0.723 175.292 176.000 0.026 0.000 1.063 131 Q CA 0.398 56.241 55.803 0.066 0.000 0.952 131 Q CB 0.594 29.326 28.738 -0.010 0.000 1.166 131 Q HN 0.750 nan 8.270 nan 0.000 0.381 132 D N 0.800 121.200 120.400 0.000 0.000 3.046 132 D HA -0.280 4.360 4.640 0.000 0.000 0.210 132 D C 0.964 177.059 176.300 -0.342 0.000 1.124 132 D CA 1.581 55.410 54.000 -0.285 0.000 0.986 132 D CB -1.559 39.111 40.800 -0.217 0.000 1.118 132 D HN 0.988 nan 8.370 nan 0.000 0.416 133 H N 0.421 119.467 119.070 -0.040 0.000 2.466 133 H HA -0.209 4.347 4.556 0.000 0.000 0.297 133 H C 1.716 177.042 175.328 -0.003 0.000 1.113 133 H CA 2.072 58.118 56.048 -0.004 0.000 1.273 133 H CB -0.624 29.178 29.762 0.067 0.000 1.371 133 H HN 0.658 nan 8.280 nan 0.000 0.528 134 H N -0.020 118.615 119.070 -0.724 0.000 2.548 134 H HA 0.238 4.794 4.556 0.000 0.000 0.268 134 H C 1.680 176.899 175.328 -0.183 0.000 0.975 134 H CA 0.277 56.054 56.048 -0.451 0.000 1.195 134 H CB 0.093 29.535 29.762 -0.532 0.000 1.397 134 H HN 0.277 nan 8.280 nan 0.000 0.572 135 K N -0.502 119.564 120.400 -0.556 0.000 2.323 135 K HA 0.123 4.443 4.320 0.000 0.000 0.197 135 K C -0.034 176.470 176.600 -0.160 0.000 1.043 135 K CA 0.224 56.317 56.287 -0.323 0.000 0.997 135 K CB 0.561 32.836 32.500 -0.374 0.000 0.807 135 K HN -0.035 nan 8.250 nan 0.000 0.497 136 K N 0.828 121.148 120.400 -0.133 0.000 2.541 136 K HA 0.204 4.524 4.320 0.000 0.000 0.250 136 K C -0.109 176.476 176.600 -0.025 0.000 0.950 136 K CA -0.245 56.002 56.287 -0.066 0.000 0.805 136 K CB 1.345 33.806 32.500 -0.065 0.000 1.166 136 K HN -0.247 nan 8.250 nan 0.000 0.430 137 K N 1.683 122.077 120.400 -0.009 0.000 2.063 137 K HA -0.216 4.104 4.320 0.000 0.000 0.208 137 K C 1.421 178.029 176.600 0.015 0.000 1.048 137 K CA 1.945 58.240 56.287 0.012 0.000 0.928 137 K CB 0.020 32.526 32.500 0.010 0.000 0.713 137 K HN 0.560 nan 8.250 nan 0.000 0.442 138 R N 0.534 121.035 120.500 0.002 0.000 2.249 138 R HA -0.040 4.300 4.340 0.000 0.000 0.230 138 R C 0.286 176.589 176.300 0.005 0.000 1.121 138 R CA 0.659 56.760 56.100 0.001 0.000 0.997 138 R CB -0.379 29.917 30.300 -0.007 0.000 0.867 138 R HN -0.123 nan 8.270 nan 0.000 0.465 139 V N 2.662 122.581 119.914 0.008 0.000 2.432 139 V HA 0.166 4.286 4.120 0.000 0.000 0.275 139 V C 0.437 176.565 176.094 0.057 0.000 1.043 139 V CA -0.528 61.782 62.300 0.017 0.000 0.925 139 V CB 1.351 33.177 31.823 0.005 0.000 0.985 139 V HN 0.459 nan 8.190 nan 0.000 0.466 140 S N 2.887 118.614 115.700 0.045 0.000 2.693 140 S HA 0.207 4.677 4.470 0.000 0.000 0.276 140 S C 1.192 175.817 174.600 0.043 0.000 1.192 140 S CA 0.258 58.487 58.200 0.048 0.000 0.994 140 S CB 1.493 64.705 63.200 0.020 0.000 1.012 140 S HN 0.676 nan 8.310 nan 0.000 0.550 141 T N 1.004 115.536 114.554 -0.036 0.000 2.915 141 T HA 0.013 4.363 4.350 0.000 0.000 0.269 141 T C 1.029 175.705 174.700 -0.040 0.000 1.071 141 T CA 1.179 63.168 62.100 -0.185 0.000 1.132 141 T CB -0.708 67.992 68.868 -0.281 0.000 0.878 141 T HN 0.737 nan 8.240 nan 0.000 0.479 142 S N 1.758 117.463 115.700 0.008 0.000 2.702 142 S HA -0.047 4.423 4.470 0.000 0.000 0.314 142 S C -0.198 174.466 174.600 0.107 0.000 1.244 142 S CA -0.511 57.725 58.200 0.060 0.000 1.058 142 S CB -0.182 63.039 63.200 0.036 0.000 0.783 142 S HN 0.506 nan 8.310 nan 0.000 0.503 143 W N 6.798 128.088 121.300 -0.017 0.000 2.210 143 W HA 0.269 4.929 4.660 0.000 0.000 0.330 143 W C -0.355 176.158 176.519 -0.009 0.000 1.334 143 W CA -0.424 56.918 57.345 -0.005 0.000 1.227 143 W CB 0.385 29.833 29.460 -0.020 0.000 1.178 143 W HN 0.558 nan 8.180 nan 0.000 0.560 144 R N 5.115 125.081 120.500 -0.890 0.000 2.564 144 R HA 0.144 4.484 4.340 0.000 0.000 0.284 144 R C -0.524 175.135 176.300 -1.069 0.000 1.031 144 R CA -1.089 54.593 56.100 -0.696 0.000 0.904 144 R CB 1.941 32.027 30.300 -0.357 0.000 1.199 144 R HN 0.560 nan 8.270 nan 0.000 0.443 145 K N 4.507 124.555 120.400 -0.587 0.000 2.472 145 K HA 0.079 4.399 4.320 0.000 0.000 0.280 145 K C -1.855 174.566 176.600 -0.299 0.000 1.028 145 K CA -0.837 55.249 56.287 -0.334 0.000 1.045 145 K CB 0.456 32.931 32.500 -0.041 0.000 0.902 145 K HN 0.230 nan 8.250 nan 0.000 0.478 146 P HA 0.046 nan 4.420 nan 0.000 0.271 146 P C -0.661 176.593 177.300 -0.076 0.000 1.233 146 P CA -0.012 62.992 63.100 -0.160 0.000 0.764 146 P CB 0.914 32.558 31.700 -0.095 0.000 0.825 147 R N 2.045 122.502 120.500 -0.072 0.000 2.307 147 R HA 0.139 4.479 4.340 0.000 0.000 0.200 147 R C 1.309 177.593 176.300 -0.026 0.000 0.893 147 R CA -0.067 56.009 56.100 -0.040 0.000 1.042 147 R CB 0.046 30.319 30.300 -0.044 0.000 1.059 147 R HN 0.530 nan 8.270 nan 0.000 0.530 148 G N 1.942 110.724 108.800 -0.031 0.000 2.265 148 G HA2 -0.113 3.847 3.960 0.000 0.000 0.240 148 G HA3 -0.113 3.847 3.960 0.000 0.000 0.240 148 G C 0.797 175.692 174.900 -0.009 0.000 1.270 148 G CA -0.244 44.844 45.100 -0.021 0.000 0.901 148 G HN 0.132 nan 8.290 nan 0.000 0.507 149 Q N 1.629 121.425 119.800 -0.006 0.000 2.226 149 Q HA -0.071 4.269 4.340 0.000 0.000 0.204 149 Q C 2.347 178.349 176.000 0.003 0.000 0.975 149 Q CA 1.078 56.881 55.803 0.000 0.000 0.866 149 Q CB -0.030 28.707 28.738 -0.001 0.000 0.915 149 Q HN 0.721 nan 8.270 nan 0.000 0.440 150 L N 0.302 121.525 121.223 0.000 0.000 2.616 150 L HA 0.155 4.495 4.340 0.000 0.000 0.229 150 L C 0.990 177.863 176.870 0.005 0.000 1.110 150 L CA -0.361 54.481 54.840 0.003 0.000 0.884 150 L CB 0.261 42.320 42.059 -0.000 0.000 1.115 150 L HN -0.071 nan 8.230 nan 0.000 0.481 151 S N 1.009 116.710 115.700 0.002 0.000 2.702 151 S HA -0.095 4.375 4.470 0.000 0.000 0.314 151 S C 1.433 176.044 174.600 0.018 0.000 1.244 151 S CA -0.108 58.095 58.200 0.004 0.000 1.058 151 S CB 0.452 63.651 63.200 -0.002 0.000 0.783 151 S HN 0.171 nan 8.310 nan 0.000 0.503 152 K N 4.076 124.490 120.400 0.022 0.000 2.217 152 K HA -0.080 4.240 4.320 0.000 0.000 0.202 152 K C 2.040 178.669 176.600 0.049 0.000 1.051 152 K CA 1.197 57.503 56.287 0.032 0.000 0.952 152 K CB -0.335 32.183 32.500 0.031 0.000 0.736 152 K HN 0.834 nan 8.250 nan 0.000 0.453 153 Q N 1.040 120.873 119.800 0.056 0.000 2.062 153 Q HA -0.055 4.285 4.340 0.000 0.000 0.196 153 Q C 2.220 178.276 176.000 0.094 0.000 0.967 153 Q CA 0.842 56.698 55.803 0.089 0.000 0.832 153 Q CB 0.095 28.895 28.738 0.103 0.000 0.899 153 Q HN 0.127 nan 8.270 nan 0.000 0.442 154 R N 0.207 120.747 120.500 0.067 0.000 2.200 154 R HA -0.117 4.223 4.340 0.000 0.000 0.234 154 R C 1.492 177.831 176.300 0.066 0.000 1.127 154 R CA 1.230 57.370 56.100 0.067 0.000 0.989 154 R CB 0.105 30.427 30.300 0.036 0.000 0.869 154 R HN 0.180 nan 8.270 nan 0.000 0.459 155 R N -1.050 119.484 120.500 0.056 0.000 2.317 155 R HA 0.111 4.451 4.340 0.000 0.000 0.208 155 R C 0.598 176.934 176.300 0.059 0.000 0.914 155 R CA 0.517 56.647 56.100 0.050 0.000 1.060 155 R CB 0.656 30.978 30.300 0.037 0.000 1.015 155 R HN 0.364 nan 8.270 nan 0.000 0.498 156 G N 2.097 110.943 108.800 0.076 0.000 2.298 156 G HA2 -0.266 3.694 3.960 0.000 0.000 0.287 156 G HA3 -0.266 3.694 3.960 0.000 0.000 0.287 156 G C -0.035 174.905 174.900 0.066 0.000 1.075 156 G CA -0.223 44.927 45.100 0.084 0.000 0.960 156 G HN 0.247 nan 8.290 nan 0.000 0.502 157 I N 0.352 120.958 120.570 0.060 0.000 2.416 157 I HA 0.161 4.331 4.170 0.000 0.000 0.288 157 I C 1.181 177.328 176.117 0.049 0.000 1.051 157 I CA -0.486 60.843 61.300 0.047 0.000 1.375 157 I CB 1.050 39.074 38.000 0.040 0.000 1.407 157 I HN 0.209 nan 8.210 nan 0.000 0.516 158 K N 5.671 126.096 120.400 0.041 0.000 2.453 158 K HA 0.100 4.420 4.320 0.000 0.000 0.280 158 K C 0.859 177.478 176.600 0.032 0.000 1.045 158 K CA 1.084 57.393 56.287 0.037 0.000 1.059 158 K CB 0.115 32.632 32.500 0.028 0.000 0.901 158 K HN 0.965 nan 8.250 nan 0.000 0.475 159 G N 4.040 112.859 108.800 0.033 0.000 2.255 159 G HA2 -0.150 3.810 3.960 0.000 0.000 0.196 159 G HA3 -0.150 3.810 3.960 0.000 0.000 0.196 159 G C 0.460 175.382 174.900 0.036 0.000 0.998 159 G CA -0.334 44.781 45.100 0.025 0.000 0.656 159 G HN 0.577 nan 8.290 nan 0.000 0.490 160 K N 1.242 121.674 120.400 0.054 0.000 2.397 160 K HA 0.490 4.810 4.320 0.000 0.000 0.202 160 K C 1.075 177.735 176.600 0.099 0.000 1.022 160 K CA 0.672 57.003 56.287 0.074 0.000 1.141 160 K CB 0.443 32.988 32.500 0.075 0.000 0.857 160 K HN 1.692 nan 8.250 nan 0.000 0.514 161 G N 1.693 110.540 108.800 0.078 0.000 2.719 161 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 161 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 161 G C -1.159 173.809 174.900 0.113 0.000 1.201 161 G CA -0.919 44.230 45.100 0.082 0.000 0.768 161 G HN 0.118 nan 8.290 nan 0.000 0.629 162 D N 0.511 120.931 120.400 0.034 0.000 2.345 162 D HA 0.470 5.110 4.640 0.000 0.000 0.247 162 D C 0.577 177.017 176.300 0.233 0.000 1.108 162 D CA 0.558 54.611 54.000 0.088 0.000 0.894 162 D CB 1.319 42.053 40.800 -0.109 0.000 1.203 162 D HN 0.328 nan 8.370 nan 0.000 0.430 163 T N 1.106 115.842 114.554 0.303 0.000 2.799 163 T HA 0.181 4.531 4.350 0.000 0.000 0.286 163 T C 0.288 175.051 174.700 0.105 0.000 0.973 163 T CA -0.600 61.694 62.100 0.323 0.000 1.035 163 T CB 1.026 70.085 68.868 0.319 0.000 0.932 163 T HN 0.009 nan 8.240 nan 0.000 0.469 164 V N 5.697 125.413 119.914 -0.330 0.000 2.506 164 V HA 0.053 4.173 4.120 0.000 0.000 0.296 164 V C 0.598 176.592 176.094 -0.166 0.000 1.004 164 V CA 0.870 62.754 62.300 -0.693 0.000 1.150 164 V CB -0.390 30.851 31.823 -0.970 0.000 0.911 164 V HN 0.827 nan 8.190 nan 0.000 0.476 165 E N 2.729 122.923 120.200 -0.011 0.000 2.393 165 E HA 0.588 4.938 4.350 0.000 0.000 0.273 165 E C 0.651 177.325 176.600 0.122 0.000 0.918 165 E CA -0.382 56.099 56.400 0.134 0.000 0.773 165 E CB 2.017 31.869 29.700 0.254 0.000 1.275 165 E HN 0.520 nan 8.360 nan 0.000 0.451 166 A N 1.406 124.261 122.820 0.059 0.000 2.070 166 A HA -0.077 4.243 4.320 0.000 0.000 0.220 166 A C 1.840 179.451 177.584 0.045 0.000 1.159 166 A CA 1.753 53.812 52.037 0.036 0.000 0.656 166 A CB -0.747 18.262 19.000 0.015 0.000 0.800 166 A HN 0.698 nan 8.150 nan 0.000 0.453 167 G N -1.985 106.830 108.800 0.026 0.000 2.535 167 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 167 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 167 G C 0.987 175.821 174.900 -0.110 0.000 1.122 167 G CA 0.637 45.694 45.100 -0.072 0.000 0.769 167 G HN 0.497 nan 8.290 nan 0.000 0.549 168 F N 0.442 120.398 119.950 0.010 0.000 2.765 168 F HA 0.328 4.855 4.527 0.000 0.000 0.302 168 F C 1.460 177.270 175.800 0.017 0.000 1.111 168 F CA -0.463 57.564 58.000 0.045 0.000 1.359 168 F CB 0.309 39.386 39.000 0.128 0.000 1.097 168 F HN -0.186 nan 8.300 nan 0.000 0.577 169 R N 1.314 121.900 120.500 0.144 0.000 2.698 169 R HA 0.050 4.390 4.340 0.000 0.000 0.266 169 R C 0.619 176.958 176.300 0.064 0.000 1.026 169 R CA 0.119 56.263 56.100 0.074 0.000 1.102 169 R CB 0.257 30.577 30.300 0.034 0.000 0.978 169 R HN 0.163 nan 8.270 nan 0.000 0.436 170 S N 2.288 118.018 115.700 0.051 0.000 2.617 170 S HA 0.374 4.845 4.470 0.000 0.000 0.269 170 S C -2.362 172.254 174.600 0.027 0.000 1.292 170 S CA -1.460 56.766 58.200 0.042 0.000 1.010 170 S CB 0.917 64.141 63.200 0.040 0.000 0.944 170 S HN 0.280 nan 8.310 nan 0.000 0.536 171 P HA 0.072 nan 4.420 nan 0.000 0.260 171 P C 0.894 178.203 177.300 0.015 0.000 1.172 171 P CA 0.240 63.349 63.100 0.016 0.000 0.760 171 P CB 0.072 31.781 31.700 0.015 0.000 0.773 172 T N 3.297 117.858 114.554 0.011 0.000 2.592 172 T HA -0.307 4.043 4.350 0.000 0.000 0.267 172 T C 1.765 176.473 174.700 0.013 0.000 1.060 172 T CA 2.277 64.384 62.100 0.011 0.000 1.167 172 T CB -0.657 68.216 68.868 0.008 0.000 0.863 172 T HN 0.504 nan 8.240 nan 0.000 0.431 173 A N -0.139 122.688 122.820 0.011 0.000 2.032 173 A HA -0.050 4.270 4.320 0.000 0.000 0.221 173 A C 2.340 179.932 177.584 0.014 0.000 1.165 173 A CA 1.675 53.718 52.037 0.010 0.000 0.645 173 A CB -0.433 18.571 19.000 0.006 0.000 0.807 173 A HN 0.449 nan 8.150 nan 0.000 0.453 174 V N -1.351 118.572 119.914 0.016 0.000 3.570 174 V HA 0.113 4.233 4.120 0.000 0.000 0.257 174 V C 1.150 177.261 176.094 0.027 0.000 1.272 174 V CA -0.039 62.273 62.300 0.021 0.000 1.079 174 V CB -0.436 31.399 31.823 0.019 0.000 0.829 174 V HN 0.575 nan 8.190 nan 0.000 0.454 175 R N 1.079 121.594 120.500 0.025 0.000 2.489 175 R HA 0.051 4.391 4.340 0.000 0.000 0.287 175 R C 1.370 177.688 176.300 0.030 0.000 0.902 175 R CA 1.413 57.528 56.100 0.026 0.000 1.136 175 R CB -0.318 29.995 30.300 0.021 0.000 0.872 175 R HN 0.574 nan 8.270 nan 0.000 0.421 176 G N 3.027 111.846 108.800 0.031 0.000 2.241 176 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 176 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 176 G C -0.047 174.887 174.900 0.056 0.000 0.998 176 G CA 0.315 45.438 45.100 0.038 0.000 0.621 176 G HN 0.587 nan 8.290 nan 0.000 0.519 177 K N 1.109 121.545 120.400 0.061 0.000 2.382 177 K HA 0.242 4.562 4.320 0.000 0.000 0.275 177 K C 0.606 177.273 176.600 0.112 0.000 1.009 177 K CA -0.567 55.777 56.287 0.094 0.000 0.970 177 K CB 0.364 32.908 32.500 0.074 0.000 0.934 177 K HN 0.393 nan 8.250 nan 0.000 0.479 178 H N 4.659 123.774 119.070 0.074 0.000 2.790 178 H HA -0.002 4.554 4.556 0.000 0.000 0.358 178 H C -1.583 173.782 175.328 0.061 0.000 1.103 178 H CA -1.344 54.751 56.048 0.078 0.000 1.426 178 H CB 1.147 30.981 29.762 0.120 0.000 1.424 178 H HN 0.446 nan 8.280 nan 0.000 0.599 179 P HA -0.214 nan 4.420 nan 0.000 0.218 179 P C 1.302 178.660 177.300 0.098 0.000 1.146 179 P CA 1.878 64.965 63.100 -0.022 0.000 0.820 179 P CB 0.062 31.703 31.700 -0.099 0.000 0.778 180 S N -1.681 114.216 115.700 0.328 0.000 2.481 180 S HA 0.132 4.602 4.470 0.000 0.000 0.231 180 S C 1.810 176.398 174.600 -0.020 0.000 0.996 180 S CA 1.099 59.401 58.200 0.170 0.000 0.942 180 S CB -1.109 62.243 63.200 0.252 0.000 0.768 180 S HN 0.354 nan 8.310 nan 0.000 0.520 181 G N -0.160 108.657 108.800 0.029 0.000 2.218 181 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 181 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 181 G C 0.002 174.858 174.900 -0.074 0.000 0.994 181 G CA -0.262 44.794 45.100 -0.072 0.000 0.637 181 G HN 0.489 nan 8.290 nan 0.000 0.505 182 F N 1.692 121.671 119.950 0.048 0.000 2.444 182 F HA 0.487 5.014 4.527 0.000 0.000 0.331 182 F C 0.935 176.759 175.800 0.039 0.000 1.167 182 F CA -0.197 57.812 58.000 0.015 0.000 1.262 182 F CB 0.655 39.628 39.000 -0.045 0.000 1.196 182 F HN -0.103 nan 8.300 nan 0.000 0.583 183 E N 2.317 122.683 120.200 0.277 0.000 2.156 183 E HA 0.152 4.502 4.350 0.000 0.000 0.279 183 E C -0.537 176.131 176.600 0.113 0.000 0.965 183 E CA -0.393 56.100 56.400 0.154 0.000 0.789 183 E CB 1.272 31.037 29.700 0.107 0.000 1.098 183 E HN 0.580 nan 8.360 nan 0.000 0.397 184 E N 1.048 121.303 120.200 0.092 0.000 2.390 184 E HA 0.280 4.630 4.350 0.000 0.000 0.261 184 E C -0.494 176.112 176.600 0.010 0.000 1.076 184 E CA -0.290 56.135 56.400 0.041 0.000 0.905 184 E CB 1.322 31.059 29.700 0.061 0.000 0.984 184 E HN 0.096 nan 8.360 nan 0.000 0.427 185 V N 2.465 122.363 119.914 -0.027 0.000 2.567 185 V HA 0.217 4.337 4.120 0.000 0.000 0.298 185 V C -0.334 175.720 176.094 -0.067 0.000 1.047 185 V CA -0.862 61.415 62.300 -0.037 0.000 0.880 185 V CB 1.606 33.403 31.823 -0.044 0.000 1.009 185 V HN 0.543 nan 8.190 nan 0.000 0.429 186 R N 2.970 123.427 120.500 -0.072 0.000 2.347 186 R HA 0.601 4.941 4.340 0.000 0.000 0.304 186 R C -0.943 175.223 176.300 -0.224 0.000 1.072 186 R CA 0.128 56.142 56.100 -0.143 0.000 0.980 186 R CB 1.229 31.462 30.300 -0.112 0.000 0.986 186 R HN 0.557 nan 8.270 nan 0.000 0.448 187 V N 5.575 125.309 119.914 -0.299 0.000 2.588 187 V HA 0.333 4.453 4.120 0.000 0.000 0.304 187 V C -0.280 175.591 176.094 -0.372 0.000 1.042 187 V CA -0.384 61.757 62.300 -0.266 0.000 0.877 187 V CB 1.826 33.570 31.823 -0.132 0.000 0.996 187 V HN 0.987 nan 8.190 nan 0.000 0.425 188 H N 5.463 124.529 119.070 -0.007 0.000 2.729 188 H HA 0.301 4.857 4.556 0.000 0.000 0.263 188 H C 0.489 175.813 175.328 -0.006 0.000 0.961 188 H CA 0.657 56.702 56.048 -0.005 0.000 1.217 188 H CB 0.735 30.495 29.762 -0.003 0.000 1.447 188 H HN 0.824 nan 8.280 nan 0.000 0.496 189 N N -1.124 117.629 118.700 0.089 0.000 3.364 189 N HA 0.056 4.796 4.740 0.000 0.000 0.294 189 N C 0.343 175.864 175.510 0.018 0.000 1.562 189 N CA -0.498 52.581 53.050 0.048 0.000 0.862 189 N CB 1.724 40.242 38.487 0.053 0.000 1.691 189 N HN -0.267 nan 8.380 nan 0.000 0.572 190 V N 0.536 120.456 119.914 0.011 0.000 2.515 190 V HA -0.157 3.963 4.120 0.000 0.000 0.250 190 V C 1.517 177.611 176.094 -0.000 0.000 1.058 190 V CA 1.657 63.956 62.300 -0.001 0.000 1.064 190 V CB -0.768 31.054 31.823 -0.002 0.000 0.675 190 V HN 0.621 nan 8.190 nan 0.000 0.461 191 D N 0.191 120.596 120.400 0.008 0.000 2.178 191 D HA -0.152 4.488 4.640 0.000 0.000 0.201 191 D C 1.771 178.076 176.300 0.008 0.000 0.980 191 D CA 1.149 55.154 54.000 0.008 0.000 0.842 191 D CB -0.248 40.560 40.800 0.012 0.000 0.948 191 D HN 0.419 nan 8.370 nan 0.000 0.472 192 D N 0.388 120.797 120.400 0.014 0.000 2.309 192 D HA -0.085 4.555 4.640 0.000 0.000 0.212 192 D C 2.105 178.398 176.300 -0.011 0.000 0.968 192 D CA 0.212 54.218 54.000 0.010 0.000 0.882 192 D CB -0.039 40.768 40.800 0.013 0.000 0.918 192 D HN 0.308 nan 8.370 nan 0.000 0.503 193 L N 0.396 121.609 121.223 -0.016 0.000 2.376 193 L HA 0.000 4.340 4.340 0.000 0.000 0.219 193 L C 1.137 177.995 176.870 -0.021 0.000 1.133 193 L CA 0.260 55.083 54.840 -0.028 0.000 0.816 193 L CB -0.148 41.893 42.059 -0.031 0.000 0.933 193 L HN -0.109 nan 8.230 nan 0.000 0.449 194 E N 0.252 120.445 120.200 -0.012 0.000 2.299 194 E HA 0.227 4.577 4.350 0.000 0.000 0.272 194 E C 0.920 177.516 176.600 -0.006 0.000 1.043 194 E CA 0.663 57.059 56.400 -0.008 0.000 0.895 194 E CB 0.396 30.094 29.700 -0.003 0.000 1.011 194 E HN 0.282 nan 8.360 nan 0.000 0.432 195 G N 2.781 111.577 108.800 -0.007 0.000 2.195 195 G HA2 -0.246 3.714 3.960 0.000 0.000 0.224 195 G HA3 -0.246 3.714 3.960 0.000 0.000 0.224 195 G C 0.091 174.988 174.900 -0.005 0.000 0.990 195 G CA -0.016 45.082 45.100 -0.003 0.000 0.639 195 G HN 0.505 nan 8.290 nan 0.000 0.514 196 V N 2.194 122.100 119.914 -0.014 0.000 2.455 196 V HA 0.380 4.500 4.120 0.000 0.000 0.273 196 V C 0.333 176.417 176.094 -0.017 0.000 1.045 196 V CA -0.310 61.978 62.300 -0.020 0.000 0.976 196 V CB 1.649 33.448 31.823 -0.040 0.000 0.993 196 V HN 0.356 nan 8.190 nan 0.000 0.475 197 D N 4.570 124.969 120.400 -0.002 0.000 2.374 197 D HA 0.136 4.776 4.640 0.000 0.000 0.240 197 D C 1.356 177.666 176.300 0.016 0.000 1.229 197 D CA 0.232 54.240 54.000 0.014 0.000 0.895 197 D CB 1.488 42.307 40.800 0.033 0.000 1.046 197 D HN 0.640 nan 8.370 nan 0.000 0.498 198 G N 3.568 112.366 108.800 -0.003 0.000 2.527 198 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 198 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 198 G C 1.070 176.027 174.900 0.095 0.000 1.117 198 G CA 0.264 45.352 45.100 -0.020 0.000 0.759 198 G HN 0.468 nan 8.290 nan 0.000 0.556 199 D N -0.567 119.913 120.400 0.134 0.000 2.216 199 D HA 0.013 4.653 4.640 0.000 0.000 0.208 199 D C 2.360 178.833 176.300 0.289 0.000 0.960 199 D CA 0.948 55.064 54.000 0.193 0.000 0.861 199 D CB 0.058 40.913 40.800 0.092 0.000 0.985 199 D HN 0.182 nan 8.370 nan 0.000 0.493 200 T N 0.352 115.046 114.554 0.233 0.000 3.033 200 T HA 0.080 4.430 4.350 0.000 0.000 0.248 200 T C 0.462 175.395 174.700 0.389 0.000 1.040 200 T CA 0.305 62.542 62.100 0.228 0.000 1.133 200 T CB 0.721 69.655 68.868 0.111 0.000 0.895 200 T HN 0.088 nan 8.240 nan 0.000 0.465 201 E N 0.346 120.684 120.200 0.230 0.000 2.244 201 E HA 0.729 5.079 4.350 0.000 0.000 0.266 201 E C -0.973 175.434 176.600 -0.321 0.000 0.914 201 E CA -0.905 55.545 56.400 0.083 0.000 0.794 201 E CB 2.175 31.885 29.700 0.016 0.000 1.210 201 E HN 0.237 nan 8.360 nan 0.000 0.414 202 A N 1.352 123.907 122.820 -0.442 0.000 2.386 202 A HA 0.693 5.013 4.320 0.000 0.000 0.308 202 A C -1.098 176.307 177.584 -0.297 0.000 1.128 202 A CA -0.681 50.968 52.037 -0.646 0.000 0.789 202 A CB 1.775 20.246 19.000 -0.883 0.000 1.325 202 A HN 0.363 nan 8.150 nan 0.000 0.437 203 V N 0.381 120.144 119.914 -0.252 0.000 2.715 203 V HA 0.730 4.850 4.120 0.000 0.000 0.310 203 V C -0.278 175.737 176.094 -0.131 0.000 1.054 203 V CA -0.764 61.441 62.300 -0.158 0.000 0.928 203 V CB 1.807 33.549 31.823 -0.135 0.000 1.007 203 V HN 0.932 nan 8.190 nan 0.000 0.437 204 R N 5.179 125.618 120.500 -0.101 0.000 2.435 204 R HA 0.541 4.881 4.340 0.000 0.000 0.308 204 R C -1.103 175.140 176.300 -0.095 0.000 0.975 204 R CA -0.577 55.477 56.100 -0.077 0.000 0.867 204 R CB 1.101 31.376 30.300 -0.042 0.000 1.171 204 R HN 0.727 nan 8.270 nan 0.000 0.470 205 I N 4.377 124.900 120.570 -0.079 0.000 2.436 205 I HA 0.145 4.316 4.170 0.000 0.000 0.289 205 I C 0.891 176.964 176.117 -0.072 0.000 1.083 205 I CA -0.225 61.024 61.300 -0.085 0.000 1.372 205 I CB 1.179 39.150 38.000 -0.048 0.000 1.408 205 I HN 0.724 nan 8.210 nan 0.000 0.516 206 A N 4.987 127.733 122.820 -0.122 0.000 2.598 206 A HA -0.032 4.288 4.320 0.000 0.000 0.239 206 A C 1.604 179.198 177.584 0.016 0.000 1.032 206 A CA 0.611 52.622 52.037 -0.044 0.000 0.760 206 A CB 0.135 19.151 19.000 0.027 0.000 0.946 206 A HN 0.963 nan 8.150 nan 0.000 0.512 207 S N 2.214 117.930 115.700 0.027 0.000 2.419 207 S HA -0.186 4.284 4.470 0.000 0.000 0.235 207 S C 1.491 176.114 174.600 0.037 0.000 1.019 207 S CA 1.563 59.781 58.200 0.029 0.000 0.982 207 S CB -0.239 62.977 63.200 0.027 0.000 0.789 207 S HN 0.759 nan 8.310 nan 0.000 0.490 208 K N 0.788 121.220 120.400 0.054 0.000 2.288 208 K HA 0.124 4.444 4.320 0.000 0.000 0.201 208 K C 0.112 176.743 176.600 0.051 0.000 1.048 208 K CA 0.358 56.676 56.287 0.052 0.000 0.956 208 K CB -0.292 32.246 32.500 0.064 0.000 0.746 208 K HN 0.285 nan 8.250 nan 0.000 0.461 209 V N 2.184 122.134 119.914 0.060 0.000 2.540 209 V HA -0.002 4.118 4.120 0.000 0.000 0.297 209 V C 1.066 177.178 176.094 0.031 0.000 1.024 209 V CA -0.142 62.188 62.300 0.049 0.000 1.105 209 V CB 0.583 32.432 31.823 0.043 0.000 0.938 209 V HN 0.272 nan 8.190 nan 0.000 0.482 210 G N 3.294 112.109 108.800 0.025 0.000 2.606 210 G HA2 0.401 4.361 3.960 0.000 0.000 0.252 210 G HA3 0.401 4.361 3.960 0.000 0.000 0.252 210 G C 1.082 175.992 174.900 0.016 0.000 1.206 210 G CA 0.023 45.134 45.100 0.019 0.000 0.861 210 G HN 1.027 nan 8.290 nan 0.000 0.561 211 A N 0.585 123.413 122.820 0.014 0.000 1.917 211 A HA -0.138 4.182 4.320 0.000 0.000 0.219 211 A C 2.360 179.949 177.584 0.009 0.000 1.182 211 A CA 2.018 54.063 52.037 0.013 0.000 0.633 211 A CB -0.518 18.489 19.000 0.013 0.000 0.819 211 A HN 0.715 nan 8.150 nan 0.000 0.448 212 R N -0.264 120.241 120.500 0.008 0.000 2.094 212 R HA -0.201 4.139 4.340 0.000 0.000 0.239 212 R C 2.279 178.582 176.300 0.005 0.000 1.137 212 R CA 2.176 58.279 56.100 0.006 0.000 0.943 212 R CB -0.301 30.003 30.300 0.006 0.000 0.850 212 R HN 0.520 nan 8.270 nan 0.000 0.433 213 K N -0.035 120.369 120.400 0.008 0.000 2.217 213 K HA -0.087 4.233 4.320 0.000 0.000 0.202 213 K C 2.201 178.804 176.600 0.004 0.000 1.051 213 K CA 0.835 57.127 56.287 0.008 0.000 0.952 213 K CB 0.099 32.608 32.500 0.014 0.000 0.736 213 K HN 0.153 nan 8.250 nan 0.000 0.453 214 R N 0.594 121.097 120.500 0.004 0.000 2.073 214 R HA -0.166 4.174 4.340 0.000 0.000 0.234 214 R C 2.233 178.528 176.300 -0.009 0.000 1.134 214 R CA 1.881 57.980 56.100 -0.002 0.000 0.952 214 R CB -0.203 30.098 30.300 0.003 0.000 0.850 214 R HN 0.338 nan 8.270 nan 0.000 0.433 215 E N 0.735 120.931 120.200 -0.006 0.000 2.070 215 E HA -0.274 4.076 4.350 0.000 0.000 0.197 215 E C 2.007 178.598 176.600 -0.014 0.000 1.004 215 E CA 1.575 57.969 56.400 -0.011 0.000 0.805 215 E CB 0.076 29.772 29.700 -0.007 0.000 0.744 215 E HN 0.254 nan 8.360 nan 0.000 0.451 216 R N 0.090 120.584 120.500 -0.010 0.000 2.073 216 R HA -0.106 4.234 4.340 0.000 0.000 0.234 216 R C 2.605 178.895 176.300 -0.016 0.000 1.134 216 R CA 1.704 57.798 56.100 -0.011 0.000 0.952 216 R CB -0.373 29.923 30.300 -0.007 0.000 0.850 216 R HN 0.309 nan 8.270 nan 0.000 0.433 217 I N 0.863 121.424 120.570 -0.016 0.000 2.163 217 I HA -0.289 3.881 4.170 0.000 0.000 0.243 217 I C 2.159 178.256 176.117 -0.034 0.000 1.085 217 I CA 1.544 62.830 61.300 -0.023 0.000 1.347 217 I CB -0.336 37.650 38.000 -0.022 0.000 1.044 217 I HN 0.276 nan 8.210 nan 0.000 0.408 218 E N 0.581 120.760 120.200 -0.035 0.000 2.077 218 E HA -0.265 4.085 4.350 0.000 0.000 0.193 218 E C 2.068 178.641 176.600 -0.045 0.000 0.989 218 E CA 1.547 57.920 56.400 -0.045 0.000 0.800 218 E CB -0.073 29.601 29.700 -0.045 0.000 0.746 218 E HN 0.632 nan 8.360 nan 0.000 0.452 219 E N 0.987 121.165 120.200 -0.036 0.000 2.072 219 E HA -0.212 4.138 4.350 0.000 0.000 0.191 219 E C 1.833 178.413 176.600 -0.033 0.000 0.985 219 E CA 1.077 57.457 56.400 -0.034 0.000 0.801 219 E CB -0.141 29.543 29.700 -0.026 0.000 0.750 219 E HN 0.163 nan 8.360 nan 0.000 0.452 220 E N 0.225 120.408 120.200 -0.030 0.000 2.358 220 E HA -0.032 4.318 4.350 0.000 0.000 0.195 220 E C 1.863 178.442 176.600 -0.035 0.000 1.010 220 E CA 0.651 57.035 56.400 -0.028 0.000 0.856 220 E CB 0.044 29.731 29.700 -0.022 0.000 0.795 220 E HN 0.439 nan 8.360 nan 0.000 0.504 221 A N 0.992 123.786 122.820 -0.044 0.000 1.898 221 A HA -0.185 4.135 4.320 0.000 0.000 0.214 221 A C 1.993 179.541 177.584 -0.060 0.000 1.183 221 A CA 1.377 53.380 52.037 -0.057 0.000 0.622 221 A CB -0.376 18.582 19.000 -0.070 0.000 0.824 221 A HN 0.326 nan 8.150 nan 0.000 0.444 222 E N -0.046 120.120 120.200 -0.057 0.000 2.110 222 E HA -0.234 4.116 4.350 0.000 0.000 0.193 222 E C 1.003 177.578 176.600 -0.041 0.000 0.988 222 E CA 1.426 57.794 56.400 -0.054 0.000 0.804 222 E CB -0.176 29.492 29.700 -0.052 0.000 0.745 222 E HN 0.501 nan 8.360 nan 0.000 0.458 223 D N -0.120 120.259 120.400 -0.035 0.000 2.269 223 D HA -0.056 4.584 4.640 0.000 0.000 0.208 223 D C 1.335 177.620 176.300 -0.025 0.000 0.963 223 D CA 1.036 55.020 54.000 -0.027 0.000 0.864 223 D CB 0.181 40.967 40.800 -0.023 0.000 0.936 223 D HN 0.308 nan 8.370 nan 0.000 0.505 224 A N -0.242 122.559 122.820 -0.031 0.000 2.275 224 A HA 0.414 4.734 4.320 0.000 0.000 0.212 224 A C 1.650 179.216 177.584 -0.031 0.000 1.201 224 A CA 0.836 52.856 52.037 -0.029 0.000 0.843 224 A CB -0.002 18.979 19.000 -0.033 0.000 0.873 224 A HN 0.188 nan 8.150 nan 0.000 0.492 225 G N -0.569 108.210 108.800 -0.035 0.000 2.147 225 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 225 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 225 G C -0.005 174.862 174.900 -0.056 0.000 1.005 225 G CA 0.417 45.498 45.100 -0.032 0.000 0.713 225 G HN 0.495 nan 8.290 nan 0.000 0.515 226 I N 0.247 120.766 120.570 -0.085 0.000 2.359 226 I HA 0.405 4.575 4.170 0.000 0.000 0.294 226 I C 0.876 176.886 176.117 -0.177 0.000 0.987 226 I CA -1.012 60.201 61.300 -0.145 0.000 1.225 226 I CB 1.488 39.408 38.000 -0.133 0.000 1.366 226 I HN 0.184 nan 8.210 nan 0.000 0.466 227 R N 5.412 125.743 120.500 -0.282 0.000 2.441 227 R HA 0.479 4.819 4.340 0.000 0.000 0.284 227 R C -1.366 174.782 176.300 -0.254 0.000 1.070 227 R CA -0.390 55.552 56.100 -0.263 0.000 1.047 227 R CB 1.207 31.305 30.300 -0.337 0.000 1.016 227 R HN 0.462 nan 8.270 nan 0.000 0.477 228 V N 7.422 127.233 119.914 -0.172 0.000 2.318 228 V HA 0.097 4.217 4.120 0.000 0.000 0.271 228 V C 1.389 177.412 176.094 -0.117 0.000 1.030 228 V CA -0.383 61.833 62.300 -0.139 0.000 0.844 228 V CB 1.281 33.045 31.823 -0.099 0.000 1.015 228 V HN 0.892 nan 8.190 nan 0.000 0.460 229 L N 3.605 124.748 121.223 -0.134 0.000 2.079 229 L HA -0.107 4.233 4.340 0.000 0.000 0.210 229 L C 1.394 178.260 176.870 -0.007 0.000 1.081 229 L CA 1.286 56.067 54.840 -0.099 0.000 0.752 229 L CB -0.189 41.796 42.059 -0.122 0.000 0.896 229 L HN 0.874 nan 8.230 nan 0.000 0.433 230 N N -0.117 118.582 118.700 -0.002 0.000 3.114 230 N HA 0.228 4.968 4.740 0.000 0.000 0.289 230 N C -2.661 172.876 175.510 0.046 0.000 1.519 230 N CA -1.395 51.680 53.050 0.042 0.000 1.026 230 N CB -0.028 38.479 38.487 0.034 0.000 1.306 230 N HN 0.112 nan 8.380 nan 0.000 0.495 231 P HA 0.112 nan 4.420 nan 0.000 0.272 231 P C -0.218 177.127 177.300 0.075 0.000 1.230 231 P CA 0.104 63.205 63.100 0.002 0.000 0.788 231 P CB 0.917 32.555 31.700 -0.104 0.000 0.949 232 T N 1.787 116.345 114.554 0.006 0.000 2.909 232 T HA 0.277 4.627 4.350 0.000 0.000 0.289 232 T C -0.543 174.157 174.700 0.001 0.000 1.005 232 T CA 0.327 62.472 62.100 0.075 0.000 1.084 232 T CB -0.010 68.876 68.868 0.030 0.000 0.975 232 T HN 0.196 nan 8.240 nan 0.000 0.509 233 Y N 1.740 122.038 120.300 -0.003 0.000 2.402 233 Y HA 0.469 5.019 4.550 0.000 0.000 0.332 233 Y C 0.072 175.971 175.900 -0.001 0.000 0.960 233 Y CA -0.772 57.327 58.100 -0.002 0.000 1.228 233 Y CB 0.731 39.191 38.460 0.001 0.000 1.120 233 Y HN 0.297 nan 8.280 nan 0.000 0.491 234 V N 3.056 123.002 119.914 0.053 0.000 2.713 234 V HA 0.361 4.481 4.120 0.000 0.000 0.307 234 V C -0.485 175.636 176.094 0.045 0.000 1.052 234 V CA -1.277 61.047 62.300 0.040 0.000 0.967 234 V CB 1.741 33.565 31.823 0.002 0.000 1.019 234 V HN 0.546 nan 8.190 nan 0.000 0.459 235 E N 2.243 122.466 120.200 0.039 0.000 2.152 235 E HA 0.515 4.865 4.350 0.000 0.000 0.285 235 E C -0.522 176.089 176.600 0.019 0.000 1.043 235 E CA -0.133 56.287 56.400 0.035 0.000 0.839 235 E CB 1.028 30.746 29.700 0.030 0.000 1.069 235 E HN 0.368 nan 8.360 nan 0.000 0.399 236 V N 0.000 119.924 119.914 0.016 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 31.822 31.823 -0.002 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556