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 1vqp_1_Y 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 0.000 174.711 174.700 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 0.011 0.000 0.612 96 E N 1.138 121.353 120.200 0.024 0.000 2.408 96 E HA 0.688 5.038 4.350 0.000 0.000 0.275 96 E C -1.307 175.323 176.600 0.050 0.000 0.935 96 E CA -1.108 55.312 56.400 0.033 0.000 0.775 96 E CB 1.443 31.162 29.700 0.032 0.000 1.277 96 E HN 0.113 nan 8.360 nan 0.000 0.455 97 L N 1.910 123.177 121.223 0.073 0.000 2.331 97 L HA 0.264 4.604 4.340 0.000 0.000 0.278 97 L C 0.043 177.009 176.870 0.161 0.000 1.106 97 L CA -0.208 54.709 54.840 0.130 0.000 0.824 97 L CB 0.725 42.880 42.059 0.159 0.000 1.142 97 L HN 0.466 nan 8.230 nan 0.000 0.443 98 Q N 2.559 122.430 119.800 0.117 0.000 2.372 98 Q HA 0.610 4.950 4.340 0.000 0.000 0.273 98 Q C -0.929 174.953 176.000 -0.196 0.000 1.078 98 Q CA -0.779 55.032 55.803 0.013 0.000 0.806 98 Q CB 2.795 31.523 28.738 -0.017 0.000 1.332 98 Q HN 0.709 nan 8.270 nan 0.000 0.435 99 A N 2.294 124.847 122.820 -0.446 0.000 2.310 99 A HA 0.544 4.864 4.320 0.000 0.000 0.299 99 A C -0.103 177.260 177.584 -0.369 0.000 1.147 99 A CA -0.481 51.073 52.037 -0.806 0.000 0.818 99 A CB 0.528 18.883 19.000 -1.075 0.000 1.096 99 A HN 0.642 nan 8.150 nan 0.000 0.495 100 R N 0.881 121.201 120.500 -0.300 0.000 2.641 100 R HA 0.502 4.842 4.340 0.000 0.000 0.269 100 R C 0.903 177.112 176.300 -0.152 0.000 1.074 100 R CA 1.041 57.038 56.100 -0.171 0.000 1.133 100 R CB 0.481 30.705 30.300 -0.127 0.000 1.029 100 R HN 1.598 nan 8.270 nan 0.000 0.488 101 G N 0.786 109.521 108.800 -0.108 0.000 2.760 101 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 101 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 101 G C -0.316 174.534 174.900 -0.084 0.000 1.359 101 G CA -0.878 44.166 45.100 -0.093 0.000 0.861 101 G HN 0.509 nan 8.290 nan 0.000 0.541 102 L N 1.365 122.543 121.223 -0.074 0.000 2.416 102 L HA 0.173 4.513 4.340 0.000 0.000 0.243 102 L C 2.162 179.000 176.870 -0.053 0.000 1.373 102 L CA 0.264 55.073 54.840 -0.052 0.000 1.227 102 L CB -0.739 41.293 42.059 -0.044 0.000 1.428 102 L HN 0.705 nan 8.230 nan 0.000 0.425 103 T N -0.241 114.281 114.554 -0.053 0.000 2.746 103 T HA -0.115 4.235 4.350 0.000 0.000 0.267 103 T C 1.611 176.315 174.700 0.007 0.000 1.039 103 T CA 1.342 63.419 62.100 -0.039 0.000 1.142 103 T CB 0.049 68.888 68.868 -0.049 0.000 0.866 103 T HN 0.448 nan 8.240 nan 0.000 0.444 104 E N 1.009 121.220 120.200 0.017 0.000 2.502 104 E HA 0.115 4.465 4.350 0.000 0.000 0.194 104 E C 0.748 177.389 176.600 0.068 0.000 1.062 104 E CA 0.059 56.483 56.400 0.040 0.000 0.867 104 E CB -0.056 29.661 29.700 0.028 0.000 0.888 104 E HN 0.465 nan 8.360 nan 0.000 0.510 105 K N 1.341 121.791 120.400 0.083 0.000 2.489 105 K HA 0.038 4.358 4.320 0.000 0.000 0.278 105 K C -0.433 176.326 176.600 0.265 0.000 1.000 105 K CA 0.572 56.948 56.287 0.148 0.000 1.012 105 K CB 0.486 33.075 32.500 0.148 0.000 0.903 105 K HN -0.198 nan 8.250 nan 0.000 0.485 106 T N 6.195 120.836 114.554 0.145 0.000 2.856 106 T HA 0.410 4.760 4.350 0.000 0.000 0.283 106 T C -2.466 172.073 174.700 -0.268 0.000 1.008 106 T CA -1.349 60.724 62.100 -0.045 0.000 0.997 106 T CB 1.715 70.545 68.868 -0.064 0.000 0.992 106 T HN 0.568 nan 8.240 nan 0.000 0.454 107 P HA 0.302 nan 4.420 nan 0.000 0.276 107 P C -1.332 175.775 177.300 -0.321 0.000 1.252 107 P CA -0.581 62.067 63.100 -0.753 0.000 0.802 107 P CB 0.756 31.697 31.700 -1.266 0.000 1.035 108 D N 1.966 122.257 120.400 -0.181 0.000 2.329 108 D HA 0.377 5.017 4.640 0.000 0.000 0.232 108 D C -0.260 175.983 176.300 -0.094 0.000 1.088 108 D CA -0.363 53.572 54.000 -0.107 0.000 0.835 108 D CB 1.073 41.840 40.800 -0.056 0.000 1.078 108 D HN 0.237 nan 8.370 nan 0.000 0.495 109 L N 1.149 122.318 121.223 -0.090 0.000 2.330 109 L HA 0.363 4.703 4.340 0.000 0.000 0.271 109 L C 1.032 177.875 176.870 -0.045 0.000 1.013 109 L CA -1.056 53.743 54.840 -0.068 0.000 0.816 109 L CB 1.867 43.879 42.059 -0.077 0.000 1.287 109 L HN 0.443 nan 8.230 nan 0.000 0.435 110 S N -0.812 114.869 115.700 -0.032 0.000 2.587 110 S HA 0.039 4.509 4.470 0.000 0.000 0.260 110 S C 0.545 175.130 174.600 -0.024 0.000 1.353 110 S CA -0.543 57.643 58.200 -0.023 0.000 0.995 110 S CB 0.740 63.930 63.200 -0.016 0.000 0.912 110 S HN 0.636 nan 8.310 nan 0.000 0.568 111 D N 0.653 121.041 120.400 -0.019 0.000 2.117 111 D HA -0.117 4.523 4.640 0.000 0.000 0.197 111 D C 1.762 178.053 176.300 -0.015 0.000 0.987 111 D CA 1.534 55.524 54.000 -0.017 0.000 0.829 111 D CB -0.299 40.493 40.800 -0.014 0.000 0.961 111 D HN 0.765 nan 8.370 nan 0.000 0.460 112 E N 1.104 121.296 120.200 -0.012 0.000 2.110 112 E HA -0.152 4.198 4.350 0.000 0.000 0.193 112 E C 1.351 177.945 176.600 -0.010 0.000 0.988 112 E CA 1.124 57.518 56.400 -0.009 0.000 0.804 112 E CB -0.036 29.659 29.700 -0.007 0.000 0.745 112 E HN 0.101 nan 8.360 nan 0.000 0.458 113 D N -0.639 119.752 120.400 -0.013 0.000 2.149 113 D HA -0.026 4.614 4.640 0.000 0.000 0.201 113 D C 1.657 177.946 176.300 -0.018 0.000 0.972 113 D CA 1.343 55.334 54.000 -0.014 0.000 0.835 113 D CB -0.324 40.464 40.800 -0.020 0.000 0.966 113 D HN 0.290 nan 8.370 nan 0.000 0.476 114 A N 0.611 123.416 122.820 -0.025 0.000 1.969 114 A HA -0.137 4.183 4.320 0.000 0.000 0.218 114 A C 2.150 179.724 177.584 -0.017 0.000 1.169 114 A CA 1.174 53.193 52.037 -0.029 0.000 0.635 114 A CB -0.355 18.624 19.000 -0.035 0.000 0.810 114 A HN 0.098 nan 8.150 nan 0.000 0.445 115 R N -0.273 120.221 120.500 -0.011 0.000 2.066 115 R HA 0.002 4.342 4.340 0.000 0.000 0.232 115 R C 1.860 178.163 176.300 0.004 0.000 1.131 115 R CA 1.390 57.488 56.100 -0.003 0.000 0.955 115 R CB -0.334 29.964 30.300 -0.004 0.000 0.851 115 R HN 0.503 nan 8.270 nan 0.000 0.432 116 L N 0.680 121.905 121.223 0.003 0.000 2.141 116 L HA -0.143 4.197 4.340 0.000 0.000 0.209 116 L C 2.405 179.286 176.870 0.017 0.000 1.094 116 L CA 0.418 55.263 54.840 0.009 0.000 0.763 116 L CB -0.356 41.707 42.059 0.006 0.000 0.908 116 L HN 0.276 nan 8.230 nan 0.000 0.437 117 L N -0.504 120.726 121.223 0.011 0.000 2.093 117 L HA -0.140 4.200 4.340 0.000 0.000 0.208 117 L C 2.387 179.279 176.870 0.037 0.000 1.085 117 L CA 1.899 56.749 54.840 0.017 0.000 0.755 117 L CB -0.585 41.470 42.059 -0.006 0.000 0.904 117 L HN 0.067 nan 8.230 nan 0.000 0.435 118 T N -1.013 113.557 114.554 0.026 0.000 2.867 118 T HA -0.197 4.153 4.350 0.000 0.000 0.268 118 T C 1.731 176.481 174.700 0.083 0.000 1.057 118 T CA 1.476 63.605 62.100 0.049 0.000 1.136 118 T CB -0.044 68.837 68.868 0.021 0.000 0.874 118 T HN 0.474 nan 8.240 nan 0.000 0.466 119 Q N 0.885 120.715 119.800 0.051 0.000 2.016 119 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 119 Q C 2.527 178.556 176.000 0.049 0.000 0.978 119 Q CA 1.192 57.019 55.803 0.041 0.000 0.833 119 Q CB -0.075 28.677 28.738 0.022 0.000 0.895 119 Q HN 0.349 nan 8.270 nan 0.000 0.427 120 R N -0.348 120.185 120.500 0.055 0.000 2.096 120 R HA -0.240 4.100 4.340 0.000 0.000 0.240 120 R C 2.438 178.780 176.300 0.070 0.000 1.139 120 R CA 1.945 58.078 56.100 0.057 0.000 0.952 120 R CB -0.555 29.779 30.300 0.057 0.000 0.854 120 R HN 0.509 nan 8.270 nan 0.000 0.436 121 H N 0.086 119.157 119.070 0.002 0.000 2.457 121 H HA -0.074 4.482 4.556 0.000 0.000 0.294 121 H C 2.011 177.339 175.328 0.001 0.000 1.064 121 H CA 1.440 57.488 56.048 -0.001 0.000 1.330 121 H CB 0.120 29.879 29.762 -0.005 0.000 1.395 121 H HN 0.219 nan 8.280 nan 0.000 0.541 122 R N 0.306 120.797 120.500 -0.015 0.000 2.066 122 R HA -0.032 4.308 4.340 0.000 0.000 0.224 122 R C 2.285 178.542 176.300 -0.072 0.000 1.122 122 R CA 1.050 57.114 56.100 -0.061 0.000 0.974 122 R CB -0.001 30.312 30.300 0.021 0.000 0.871 122 R HN 0.147 nan 8.270 nan 0.000 0.435 123 V N 0.859 120.756 119.914 -0.029 0.000 2.358 123 V HA -0.017 4.103 4.120 0.000 0.000 0.246 123 V C 1.615 177.699 176.094 -0.017 0.000 1.047 123 V CA 1.423 63.713 62.300 -0.017 0.000 1.035 123 V CB -1.065 30.760 31.823 0.003 0.000 0.658 123 V HN 0.788 nan 8.190 nan 0.000 0.452 124 G N 1.173 109.961 108.800 -0.020 0.000 2.575 124 G HA2 -0.293 3.667 3.960 0.000 0.000 0.267 124 G HA3 -0.293 3.667 3.960 0.000 0.000 0.267 124 G C -0.137 174.792 174.900 0.048 0.000 1.264 124 G CA 0.610 45.703 45.100 -0.012 0.000 0.935 124 G HN 0.935 nan 8.290 nan 0.000 0.568 125 K N -1.128 119.293 120.400 0.036 0.000 2.642 125 K HA 0.638 4.958 4.320 0.000 0.000 0.290 125 K C -3.085 173.457 176.600 -0.097 0.000 1.006 125 K CA -1.258 55.074 56.287 0.074 0.000 0.869 125 K CB 1.456 34.070 32.500 0.190 0.000 1.499 125 K HN 0.641 nan 8.250 nan 0.000 0.403 126 P HA 0.106 nan 4.420 nan 0.000 0.274 126 P C -0.026 176.966 177.300 -0.513 0.000 1.256 126 P CA -0.325 62.428 63.100 -0.577 0.000 0.795 126 P CB 0.747 31.848 31.700 -0.998 0.000 1.038 127 Q N -0.485 119.116 119.800 -0.332 0.000 2.124 127 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 127 Q C 0.027 176.009 176.000 -0.030 0.000 0.977 127 Q CA 0.766 56.490 55.803 -0.132 0.000 0.850 127 Q CB -0.421 28.277 28.738 -0.066 0.000 0.901 127 Q HN 0.438 nan 8.270 nan 0.000 0.429 128 F N 0.649 120.521 119.950 -0.129 0.000 3.074 128 F HA -0.219 4.308 4.527 0.000 0.000 0.287 128 F C -0.186 175.694 175.800 0.133 0.000 0.932 128 F CA -0.400 57.486 58.000 -0.191 0.000 0.995 128 F CB -1.454 37.276 39.000 -0.450 0.000 0.966 128 F HN 0.135 nan 8.300 nan 0.000 0.721 129 N N 0.994 119.887 118.700 0.321 0.000 2.515 129 N HA 0.290 5.030 4.740 0.000 0.000 0.279 129 N C 0.405 176.185 175.510 0.449 0.000 1.164 129 N CA -0.681 52.528 53.050 0.266 0.000 0.982 129 N CB 0.791 39.236 38.487 -0.070 0.000 1.170 129 N HN 0.308 nan 8.380 nan 0.000 0.474 130 R N 0.959 121.606 120.500 0.246 0.000 2.698 130 R HA -0.082 4.258 4.340 0.000 0.000 0.266 130 R C 0.373 176.756 176.300 0.140 0.000 1.026 130 R CA -0.127 55.984 56.100 0.019 0.000 1.102 130 R CB 0.417 30.671 30.300 -0.077 0.000 0.978 130 R HN 0.571 nan 8.270 nan 0.000 0.436 131 Q N 3.316 123.109 119.800 -0.011 0.000 2.286 131 Q HA -0.117 4.223 4.340 0.000 0.000 0.290 131 Q C -0.774 175.246 176.000 0.033 0.000 1.049 131 Q CA 0.263 56.100 55.803 0.056 0.000 0.923 131 Q CB 0.573 29.303 28.738 -0.013 0.000 1.183 131 Q HN 0.712 nan 8.270 nan 0.000 0.383 132 D N 1.027 121.447 120.400 0.034 0.000 3.012 132 D HA -0.261 4.379 4.640 0.000 0.000 0.222 132 D C 0.892 177.030 176.300 -0.269 0.000 1.167 132 D CA 1.511 55.379 54.000 -0.219 0.000 0.854 132 D CB -1.476 39.211 40.800 -0.188 0.000 1.107 132 D HN 0.965 nan 8.370 nan 0.000 0.421 133 H N 0.054 119.117 119.070 -0.011 0.000 2.421 133 H HA -0.162 4.394 4.556 0.000 0.000 0.298 133 H C 1.787 177.110 175.328 -0.009 0.000 1.087 133 H CA 1.964 58.011 56.048 -0.002 0.000 1.330 133 H CB -0.615 29.183 29.762 0.060 0.000 1.388 133 H HN 0.641 nan 8.280 nan 0.000 0.526 134 H N 0.374 118.946 119.070 -0.828 0.000 2.547 134 H HA 0.178 4.734 4.556 0.000 0.000 0.272 134 H C 1.683 176.894 175.328 -0.195 0.000 0.989 134 H CA 0.510 56.273 56.048 -0.474 0.000 1.214 134 H CB 0.022 29.490 29.762 -0.491 0.000 1.389 134 H HN 0.266 nan 8.280 nan 0.000 0.577 135 K N -0.453 119.547 120.400 -0.667 0.000 2.361 135 K HA 0.097 4.417 4.320 0.000 0.000 0.196 135 K C -0.037 176.448 176.600 -0.192 0.000 1.039 135 K CA 0.280 56.326 56.287 -0.401 0.000 1.001 135 K CB 0.501 32.733 32.500 -0.447 0.000 0.795 135 K HN 0.005 nan 8.250 nan 0.000 0.495 136 K N 0.613 120.923 120.400 -0.150 0.000 2.615 136 K HA 0.178 4.498 4.320 0.000 0.000 0.249 136 K C -0.171 176.409 176.600 -0.033 0.000 0.977 136 K CA -0.226 56.015 56.287 -0.077 0.000 0.833 136 K CB 1.223 33.678 32.500 -0.074 0.000 1.208 136 K HN -0.262 nan 8.250 nan 0.000 0.443 137 K N 1.607 121.998 120.400 -0.015 0.000 2.113 137 K HA -0.207 4.113 4.320 0.000 0.000 0.208 137 K C 1.243 177.849 176.600 0.010 0.000 1.047 137 K CA 1.839 58.130 56.287 0.008 0.000 0.928 137 K CB 0.030 32.534 32.500 0.007 0.000 0.716 137 K HN 0.534 nan 8.250 nan 0.000 0.446 138 R N 0.443 120.941 120.500 -0.002 0.000 2.339 138 R HA 0.018 4.358 4.340 0.000 0.000 0.199 138 R C -0.011 176.289 176.300 -0.001 0.000 1.018 138 R CA 0.380 56.479 56.100 -0.003 0.000 1.036 138 R CB -0.019 30.275 30.300 -0.010 0.000 0.899 138 R HN -0.152 nan 8.270 nan 0.000 0.473 139 V N 2.681 122.598 119.914 0.005 0.000 2.311 139 V HA 0.159 4.279 4.120 0.000 0.000 0.275 139 V C 0.322 176.449 176.094 0.055 0.000 1.022 139 V CA -0.694 61.614 62.300 0.013 0.000 0.830 139 V CB 1.128 32.949 31.823 -0.003 0.000 1.012 139 V HN 0.446 nan 8.190 nan 0.000 0.452 140 S N 3.165 118.887 115.700 0.037 0.000 2.624 140 S HA 0.095 4.565 4.470 0.000 0.000 0.263 140 S C 1.315 175.938 174.600 0.037 0.000 1.287 140 S CA 0.498 58.722 58.200 0.040 0.000 0.990 140 S CB 1.325 64.534 63.200 0.015 0.000 0.950 140 S HN 0.643 nan 8.310 nan 0.000 0.561 141 T N 1.010 115.545 114.554 -0.032 0.000 2.995 141 T HA 0.035 4.385 4.350 0.000 0.000 0.269 141 T C 1.032 175.707 174.700 -0.041 0.000 1.091 141 T CA 1.024 63.021 62.100 -0.172 0.000 1.128 141 T CB -0.701 67.991 68.868 -0.294 0.000 0.891 141 T HN 0.784 nan 8.240 nan 0.000 0.492 142 S N 1.854 117.556 115.700 0.003 0.000 2.626 142 S HA -0.052 4.418 4.470 0.000 0.000 0.303 142 S C -0.081 174.569 174.600 0.084 0.000 1.256 142 S CA -0.578 57.652 58.200 0.051 0.000 1.069 142 S CB -0.200 63.017 63.200 0.029 0.000 0.807 142 S HN 0.503 nan 8.310 nan 0.000 0.500 143 W N 6.856 128.148 121.300 -0.014 0.000 2.223 143 W HA 0.229 4.889 4.660 0.000 0.000 0.334 143 W C -0.270 176.247 176.519 -0.003 0.000 1.334 143 W CA -0.315 57.029 57.345 -0.001 0.000 1.246 143 W CB 0.349 29.802 29.460 -0.012 0.000 1.184 143 W HN 0.611 nan 8.180 nan 0.000 0.563 144 R N 5.110 124.951 120.500 -1.098 0.000 2.564 144 R HA 0.149 4.489 4.340 0.000 0.000 0.284 144 R C -0.491 175.128 176.300 -1.136 0.000 1.031 144 R CA -1.107 54.522 56.100 -0.785 0.000 0.904 144 R CB 2.129 32.188 30.300 -0.401 0.000 1.199 144 R HN 0.534 nan 8.270 nan 0.000 0.443 145 K N 4.296 124.389 120.400 -0.512 0.000 2.472 145 K HA 0.079 4.399 4.320 0.000 0.000 0.280 145 K C -1.899 174.556 176.600 -0.241 0.000 1.028 145 K CA -0.890 55.279 56.287 -0.197 0.000 1.045 145 K CB 0.472 32.995 32.500 0.039 0.000 0.902 145 K HN 0.224 nan 8.250 nan 0.000 0.478 146 P HA 0.079 nan 4.420 nan 0.000 0.276 146 P C -0.747 176.523 177.300 -0.050 0.000 1.253 146 P CA -0.044 62.978 63.100 -0.129 0.000 0.766 146 P CB 0.874 32.535 31.700 -0.065 0.000 0.845 147 R N 1.940 122.407 120.500 -0.055 0.000 2.404 147 R HA 0.168 4.508 4.340 0.000 0.000 0.237 147 R C 1.261 177.551 176.300 -0.017 0.000 0.907 147 R CA -0.191 55.894 56.100 -0.026 0.000 1.063 147 R CB 0.299 30.580 30.300 -0.031 0.000 1.134 147 R HN 0.515 nan 8.270 nan 0.000 0.529 148 G N 1.569 110.356 108.800 -0.022 0.000 2.353 148 G HA2 -0.097 3.863 3.960 0.000 0.000 0.239 148 G HA3 -0.097 3.863 3.960 0.000 0.000 0.239 148 G C 0.773 175.671 174.900 -0.003 0.000 1.295 148 G CA -0.300 44.791 45.100 -0.014 0.000 0.884 148 G HN 0.083 nan 8.290 nan 0.000 0.537 149 Q N 1.403 121.202 119.800 -0.001 0.000 2.135 149 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 149 Q C 2.430 178.435 176.000 0.007 0.000 0.981 149 Q CA 1.201 57.007 55.803 0.004 0.000 0.856 149 Q CB -0.131 28.609 28.738 0.003 0.000 0.902 149 Q HN 0.711 nan 8.270 nan 0.000 0.425 150 L N 0.532 121.757 121.223 0.004 0.000 2.607 150 L HA 0.166 4.506 4.340 0.000 0.000 0.228 150 L C 0.946 177.821 176.870 0.009 0.000 1.123 150 L CA -0.385 54.459 54.840 0.007 0.000 0.890 150 L CB 0.162 42.223 42.059 0.003 0.000 1.103 150 L HN -0.085 nan 8.230 nan 0.000 0.468 151 S N 0.891 116.596 115.700 0.008 0.000 2.673 151 S HA -0.055 4.415 4.470 0.000 0.000 0.308 151 S C 1.481 176.095 174.600 0.024 0.000 1.246 151 S CA -0.268 57.938 58.200 0.010 0.000 1.077 151 S CB 0.462 63.666 63.200 0.007 0.000 0.814 151 S HN 0.167 nan 8.310 nan 0.000 0.503 152 K N 4.190 124.606 120.400 0.026 0.000 2.057 152 K HA -0.124 4.196 4.320 0.000 0.000 0.206 152 K C 2.097 178.728 176.600 0.052 0.000 1.050 152 K CA 1.488 57.796 56.287 0.035 0.000 0.935 152 K CB -0.547 31.973 32.500 0.032 0.000 0.715 152 K HN 0.839 nan 8.250 nan 0.000 0.439 153 Q N 0.885 120.722 119.800 0.062 0.000 2.079 153 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 153 Q C 2.295 178.358 176.000 0.105 0.000 0.974 153 Q CA 1.155 57.016 55.803 0.096 0.000 0.840 153 Q CB 0.049 28.857 28.738 0.115 0.000 0.898 153 Q HN 0.183 nan 8.270 nan 0.000 0.430 154 R N 0.184 120.733 120.500 0.081 0.000 2.105 154 R HA -0.123 4.217 4.340 0.000 0.000 0.239 154 R C 1.828 178.173 176.300 0.075 0.000 1.135 154 R CA 1.468 57.617 56.100 0.082 0.000 0.967 154 R CB 0.015 30.345 30.300 0.051 0.000 0.861 154 R HN 0.175 nan 8.270 nan 0.000 0.442 155 R N -0.823 119.712 120.500 0.060 0.000 2.323 155 R HA 0.048 4.388 4.340 0.000 0.000 0.198 155 R C 0.772 177.107 176.300 0.059 0.000 0.988 155 R CA 0.570 56.701 56.100 0.052 0.000 1.041 155 R CB 0.291 30.614 30.300 0.039 0.000 0.926 155 R HN 0.512 nan 8.270 nan 0.000 0.476 156 G N 1.655 110.500 108.800 0.074 0.000 2.198 156 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 156 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 156 G C 0.112 175.050 174.900 0.063 0.000 1.042 156 G CA -0.271 44.877 45.100 0.079 0.000 0.791 156 G HN 0.265 nan 8.290 nan 0.000 0.502 157 I N 0.664 121.268 120.570 0.056 0.000 2.533 157 I HA 0.097 4.267 4.170 0.000 0.000 0.284 157 I C 1.267 177.410 176.117 0.043 0.000 1.109 157 I CA -0.149 61.177 61.300 0.044 0.000 1.412 157 I CB 0.823 38.846 38.000 0.037 0.000 1.396 157 I HN 0.155 nan 8.210 nan 0.000 0.543 158 K N 5.650 126.071 120.400 0.035 0.000 2.472 158 K HA 0.082 4.402 4.320 0.000 0.000 0.280 158 K C 0.929 177.544 176.600 0.024 0.000 1.028 158 K CA 1.077 57.382 56.287 0.030 0.000 1.045 158 K CB 0.201 32.715 32.500 0.023 0.000 0.902 158 K HN 0.960 nan 8.250 nan 0.000 0.478 159 G N 4.078 112.891 108.800 0.021 0.000 2.253 159 G HA2 -0.168 3.792 3.960 0.000 0.000 0.209 159 G HA3 -0.168 3.792 3.960 0.000 0.000 0.209 159 G C 0.484 175.397 174.900 0.021 0.000 0.997 159 G CA -0.259 44.848 45.100 0.013 0.000 0.640 159 G HN 0.588 nan 8.290 nan 0.000 0.496 160 K N 1.543 121.967 120.400 0.040 0.000 2.437 160 K HA 0.470 4.790 4.320 0.000 0.000 0.198 160 K C 1.179 177.828 176.600 0.081 0.000 1.024 160 K CA 0.724 57.047 56.287 0.061 0.000 1.148 160 K CB -0.033 32.507 32.500 0.068 0.000 0.860 160 K HN 1.748 nan 8.250 nan 0.000 0.515 161 G N 1.658 110.489 108.800 0.051 0.000 2.716 161 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 161 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 161 G C -1.049 173.884 174.900 0.055 0.000 1.337 161 G CA -0.869 44.254 45.100 0.038 0.000 0.829 161 G HN 0.168 nan 8.290 nan 0.000 0.599 162 D N 0.340 120.705 120.400 -0.058 0.000 2.341 162 D HA 0.466 5.106 4.640 0.000 0.000 0.245 162 D C 0.547 176.901 176.300 0.090 0.000 1.106 162 D CA 0.565 54.548 54.000 -0.029 0.000 0.905 162 D CB 1.286 41.932 40.800 -0.257 0.000 1.202 162 D HN 0.329 nan 8.370 nan 0.000 0.426 163 T N 1.100 115.768 114.554 0.190 0.000 2.767 163 T HA 0.195 4.545 4.350 0.000 0.000 0.288 163 T C 0.250 174.951 174.700 0.002 0.000 0.963 163 T CA -0.599 61.627 62.100 0.210 0.000 1.019 163 T CB 0.971 70.008 68.868 0.281 0.000 0.923 163 T HN 0.012 nan 8.240 nan 0.000 0.468 164 V N 5.620 125.245 119.914 -0.481 0.000 2.625 164 V HA 0.053 4.173 4.120 0.000 0.000 0.305 164 V C 0.554 176.526 176.094 -0.204 0.000 1.055 164 V CA 0.907 62.755 62.300 -0.753 0.000 1.209 164 V CB -0.123 31.098 31.823 -1.003 0.000 0.877 164 V HN 0.843 nan 8.190 nan 0.000 0.489 165 E N 2.406 122.574 120.200 -0.052 0.000 2.372 165 E HA 0.519 4.869 4.350 0.000 0.000 0.279 165 E C 0.580 177.251 176.600 0.118 0.000 0.946 165 E CA -0.298 56.171 56.400 0.114 0.000 0.769 165 E CB 1.968 31.819 29.700 0.251 0.000 1.230 165 E HN 0.549 nan 8.360 nan 0.000 0.442 166 A N 1.849 124.699 122.820 0.050 0.000 1.978 166 A HA -0.148 4.172 4.320 0.000 0.000 0.220 166 A C 1.923 179.529 177.584 0.037 0.000 1.170 166 A CA 2.119 54.172 52.037 0.027 0.000 0.636 166 A CB -0.956 18.049 19.000 0.008 0.000 0.810 166 A HN 0.753 nan 8.150 nan 0.000 0.448 167 G N -1.528 107.283 108.800 0.020 0.000 2.499 167 G HA2 -0.211 3.749 3.960 0.000 0.000 0.221 167 G HA3 -0.211 3.749 3.960 0.000 0.000 0.221 167 G C 1.109 175.915 174.900 -0.158 0.000 1.109 167 G CA 1.066 46.110 45.100 -0.093 0.000 0.749 167 G HN 0.513 nan 8.290 nan 0.000 0.568 168 F N 0.610 120.557 119.950 -0.005 0.000 2.789 168 F HA 0.302 4.829 4.527 0.000 0.000 0.300 168 F C 1.576 177.373 175.800 -0.005 0.000 1.132 168 F CA -0.329 57.686 58.000 0.025 0.000 1.404 168 F CB 0.177 39.232 39.000 0.092 0.000 1.114 168 F HN -0.178 nan 8.300 nan 0.000 0.584 169 R N 1.378 121.943 120.500 0.108 0.000 2.697 169 R HA 0.020 4.360 4.340 0.000 0.000 0.265 169 R C 0.694 177.021 176.300 0.046 0.000 1.009 169 R CA 0.219 56.350 56.100 0.052 0.000 1.099 169 R CB 0.120 30.431 30.300 0.018 0.000 0.965 169 R HN 0.190 nan 8.270 nan 0.000 0.428 170 S N 2.243 117.966 115.700 0.038 0.000 2.632 170 S HA 0.400 4.870 4.470 0.000 0.000 0.267 170 S C -2.368 172.244 174.600 0.020 0.000 1.276 170 S CA -1.454 56.766 58.200 0.034 0.000 0.998 170 S CB 0.870 64.091 63.200 0.035 0.000 0.953 170 S HN 0.288 nan 8.310 nan 0.000 0.547 171 P HA 0.152 nan 4.420 nan 0.000 0.263 171 P C 0.736 178.042 177.300 0.011 0.000 1.195 171 P CA 0.051 63.158 63.100 0.011 0.000 0.762 171 P CB 0.100 31.806 31.700 0.011 0.000 0.799 172 T N 2.804 117.363 114.554 0.008 0.000 2.653 172 T HA -0.263 4.087 4.350 0.000 0.000 0.268 172 T C 1.744 176.450 174.700 0.011 0.000 1.035 172 T CA 2.123 64.228 62.100 0.009 0.000 1.154 172 T CB -0.584 68.287 68.868 0.006 0.000 0.862 172 T HN 0.498 nan 8.240 nan 0.000 0.441 173 A N -0.047 122.779 122.820 0.009 0.000 2.178 173 A HA 0.067 4.387 4.320 0.000 0.000 0.218 173 A C 2.164 179.755 177.584 0.012 0.000 1.157 173 A CA 1.085 53.127 52.037 0.008 0.000 0.689 173 A CB -0.207 18.795 19.000 0.004 0.000 0.787 173 A HN 0.421 nan 8.150 nan 0.000 0.465 174 V N -1.525 118.398 119.914 0.015 0.000 3.485 174 V HA 0.140 4.260 4.120 0.000 0.000 0.280 174 V C 0.959 177.069 176.094 0.027 0.000 1.495 174 V CA -0.261 62.051 62.300 0.020 0.000 1.018 174 V CB -0.199 31.635 31.823 0.018 0.000 0.818 174 V HN 0.556 nan 8.190 nan 0.000 0.436 175 R N 1.304 121.818 120.500 0.024 0.000 2.485 175 R HA 0.210 4.550 4.340 0.000 0.000 0.304 175 R C 1.291 177.609 176.300 0.030 0.000 0.934 175 R CA 1.448 57.563 56.100 0.025 0.000 1.102 175 R CB -0.205 30.106 30.300 0.019 0.000 0.906 175 R HN 0.534 nan 8.270 nan 0.000 0.407 176 G N 3.127 111.947 108.800 0.033 0.000 2.175 176 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 176 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 176 G C -0.132 174.805 174.900 0.060 0.000 0.982 176 G CA 0.133 45.257 45.100 0.041 0.000 0.641 176 G HN 0.574 nan 8.290 nan 0.000 0.527 177 K N 0.782 121.220 120.400 0.064 0.000 2.185 177 K HA 0.337 4.657 4.320 0.000 0.000 0.271 177 K C 0.657 177.326 176.600 0.116 0.000 1.013 177 K CA -0.750 55.595 56.287 0.097 0.000 0.943 177 K CB 0.611 33.157 32.500 0.078 0.000 0.998 177 K HN 0.376 nan 8.250 nan 0.000 0.468 178 H N 4.177 123.293 119.070 0.077 0.000 2.836 178 H HA -0.003 4.553 4.556 0.000 0.000 0.368 178 H C -1.631 173.738 175.328 0.068 0.000 1.164 178 H CA -1.047 55.050 56.048 0.082 0.000 1.425 178 H CB 1.096 30.931 29.762 0.121 0.000 1.414 178 H HN 0.427 nan 8.280 nan 0.000 0.614 179 P HA -0.174 nan 4.420 nan 0.000 0.219 179 P C 1.422 178.752 177.300 0.050 0.000 1.146 179 P CA 1.705 64.736 63.100 -0.116 0.000 0.808 179 P CB 0.035 31.622 31.700 -0.188 0.000 0.779 180 S N -1.080 114.815 115.700 0.325 0.000 2.419 180 S HA 0.036 4.506 4.470 0.000 0.000 0.233 180 S C 1.842 176.474 174.600 0.053 0.000 1.016 180 S CA 1.501 59.851 58.200 0.249 0.000 0.974 180 S CB -1.247 62.201 63.200 0.413 0.000 0.786 180 S HN 0.343 nan 8.310 nan 0.000 0.492 181 G N -0.290 108.559 108.800 0.082 0.000 2.284 181 G HA2 -0.150 3.810 3.960 0.000 0.000 0.201 181 G HA3 -0.150 3.810 3.960 0.000 0.000 0.201 181 G C 0.030 174.903 174.900 -0.046 0.000 0.998 181 G CA -0.263 44.810 45.100 -0.045 0.000 0.651 181 G HN 0.477 nan 8.290 nan 0.000 0.489 182 F N 1.917 121.905 119.950 0.064 0.000 2.496 182 F HA 0.464 4.991 4.527 0.000 0.000 0.344 182 F C 1.025 176.852 175.800 0.044 0.000 1.155 182 F CA 0.051 58.066 58.000 0.025 0.000 1.302 182 F CB 0.588 39.566 39.000 -0.036 0.000 1.159 182 F HN -0.097 nan 8.300 nan 0.000 0.595 183 E N 2.007 122.377 120.200 0.283 0.000 2.216 183 E HA 0.183 4.533 4.350 0.000 0.000 0.279 183 E C -0.697 175.977 176.600 0.124 0.000 0.997 183 E CA -0.407 56.088 56.400 0.159 0.000 0.817 183 E CB 1.379 31.146 29.700 0.111 0.000 1.096 183 E HN 0.560 nan 8.360 nan 0.000 0.393 184 E N 1.046 121.297 120.200 0.086 0.000 2.266 184 E HA 0.368 4.718 4.350 0.000 0.000 0.277 184 E C -0.735 175.868 176.600 0.005 0.000 1.018 184 E CA -0.641 55.776 56.400 0.028 0.000 0.840 184 E CB 1.833 31.558 29.700 0.043 0.000 1.082 184 E HN 0.076 nan 8.360 nan 0.000 0.395 185 V N 3.176 123.070 119.914 -0.034 0.000 2.443 185 V HA 0.241 4.361 4.120 0.000 0.000 0.293 185 V C -0.190 175.863 176.094 -0.067 0.000 1.021 185 V CA -0.828 61.450 62.300 -0.036 0.000 0.848 185 V CB 1.533 33.332 31.823 -0.040 0.000 0.998 185 V HN 0.551 nan 8.190 nan 0.000 0.424 186 R N 3.523 123.984 120.500 -0.065 0.000 2.401 186 R HA 0.493 4.833 4.340 0.000 0.000 0.299 186 R C -0.910 175.259 176.300 -0.219 0.000 1.064 186 R CA 0.216 56.234 56.100 -0.137 0.000 1.000 186 R CB 1.068 31.316 30.300 -0.086 0.000 0.973 186 R HN 0.529 nan 8.270 nan 0.000 0.438 187 V N 5.917 125.646 119.914 -0.308 0.000 2.540 187 V HA 0.345 4.465 4.120 0.000 0.000 0.302 187 V C -0.256 175.596 176.094 -0.403 0.000 1.035 187 V CA -0.345 61.794 62.300 -0.269 0.000 0.873 187 V CB 1.741 33.483 31.823 -0.136 0.000 0.992 187 V HN 1.006 nan 8.190 nan 0.000 0.428 188 H N 5.889 124.953 119.070 -0.010 0.000 2.885 188 H HA 0.317 4.873 4.556 0.000 0.000 0.260 188 H C 0.377 175.700 175.328 -0.009 0.000 0.985 188 H CA 0.489 56.533 56.048 -0.008 0.000 1.210 188 H CB 0.723 30.482 29.762 -0.005 0.000 1.466 188 H HN 0.822 nan 8.280 nan 0.000 0.493 189 N N -0.940 117.807 118.700 0.079 0.000 3.106 189 N HA 0.035 4.775 4.740 0.000 0.000 0.253 189 N C 0.442 175.960 175.510 0.014 0.000 1.506 189 N CA -0.484 52.592 53.050 0.043 0.000 0.876 189 N CB 1.835 40.352 38.487 0.050 0.000 1.452 189 N HN -0.262 nan 8.380 nan 0.000 0.542 190 V N 0.572 120.490 119.914 0.007 0.000 2.343 190 V HA -0.197 3.923 4.120 0.000 0.000 0.247 190 V C 1.615 177.708 176.094 -0.001 0.000 1.051 190 V CA 1.804 64.102 62.300 -0.003 0.000 1.036 190 V CB -0.731 31.090 31.823 -0.004 0.000 0.654 190 V HN 0.656 nan 8.190 nan 0.000 0.451 191 D N 0.065 120.469 120.400 0.007 0.000 2.263 191 D HA -0.155 4.485 4.640 0.000 0.000 0.208 191 D C 1.684 177.990 176.300 0.010 0.000 0.971 191 D CA 1.095 55.099 54.000 0.008 0.000 0.867 191 D CB -0.181 40.626 40.800 0.012 0.000 0.929 191 D HN 0.450 nan 8.370 nan 0.000 0.492 192 D N 0.159 120.568 120.400 0.015 0.000 2.312 192 D HA -0.031 4.609 4.640 0.000 0.000 0.211 192 D C 2.128 178.424 176.300 -0.007 0.000 0.964 192 D CA 0.108 54.117 54.000 0.014 0.000 0.877 192 D CB 0.067 40.882 40.800 0.025 0.000 0.924 192 D HN 0.297 nan 8.370 nan 0.000 0.515 193 L N 0.422 121.636 121.223 -0.015 0.000 2.376 193 L HA 0.011 4.351 4.340 0.000 0.000 0.219 193 L C 1.141 178.000 176.870 -0.018 0.000 1.133 193 L CA 0.288 55.113 54.840 -0.026 0.000 0.816 193 L CB -0.090 41.951 42.059 -0.030 0.000 0.933 193 L HN -0.091 nan 8.230 nan 0.000 0.449 194 E N 0.258 120.452 120.200 -0.009 0.000 2.324 194 E HA 0.212 4.562 4.350 0.000 0.000 0.271 194 E C 0.887 177.485 176.600 -0.003 0.000 1.028 194 E CA 0.652 57.049 56.400 -0.005 0.000 0.890 194 E CB 0.426 30.125 29.700 -0.001 0.000 1.004 194 E HN 0.282 nan 8.360 nan 0.000 0.431 195 G N 2.815 111.613 108.800 -0.002 0.000 2.176 195 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 195 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 195 G C -0.022 174.879 174.900 0.001 0.000 0.986 195 G CA 0.026 45.127 45.100 0.001 0.000 0.643 195 G HN 0.490 nan 8.290 nan 0.000 0.522 196 V N 1.483 121.393 119.914 -0.006 0.000 2.432 196 V HA 0.488 4.608 4.120 0.000 0.000 0.275 196 V C 0.066 176.158 176.094 -0.003 0.000 1.043 196 V CA -0.408 61.886 62.300 -0.009 0.000 0.925 196 V CB 1.770 33.577 31.823 -0.028 0.000 0.985 196 V HN 0.331 nan 8.190 nan 0.000 0.466 197 D N 4.101 124.509 120.400 0.013 0.000 2.411 197 D HA 0.235 4.875 4.640 0.000 0.000 0.225 197 D C 1.288 177.615 176.300 0.045 0.000 1.156 197 D CA -0.018 53.999 54.000 0.028 0.000 0.874 197 D CB 1.445 42.269 40.800 0.039 0.000 1.034 197 D HN 0.607 nan 8.370 nan 0.000 0.502 198 G N 3.183 111.999 108.800 0.026 0.000 2.586 198 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 198 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 198 G C 0.962 175.951 174.900 0.148 0.000 1.128 198 G CA 0.178 45.295 45.100 0.028 0.000 0.774 198 G HN 0.483 nan 8.290 nan 0.000 0.543 199 D N -0.871 119.619 120.400 0.149 0.000 2.327 199 D HA 0.045 4.685 4.640 0.000 0.000 0.205 199 D C 1.879 178.301 176.300 0.204 0.000 0.989 199 D CA 0.707 54.807 54.000 0.167 0.000 0.873 199 D CB 0.527 41.371 40.800 0.074 0.000 0.955 199 D HN 0.198 nan 8.370 nan 0.000 0.515 200 T N -0.195 114.494 114.554 0.225 0.000 2.958 200 T HA 0.123 4.473 4.350 0.000 0.000 0.256 200 T C 0.122 175.034 174.700 0.353 0.000 0.983 200 T CA 0.000 62.219 62.100 0.197 0.000 0.924 200 T CB 1.346 70.269 68.868 0.091 0.000 1.136 200 T HN -0.001 nan 8.240 nan 0.000 0.506 201 E N 0.523 120.910 120.200 0.313 0.000 2.288 201 E HA 0.746 5.096 4.350 0.000 0.000 0.268 201 E C -1.125 175.352 176.600 -0.205 0.000 0.885 201 E CA -0.875 55.621 56.400 0.160 0.000 0.767 201 E CB 2.399 32.128 29.700 0.048 0.000 1.220 201 E HN 0.212 nan 8.360 nan 0.000 0.427 202 A N 1.567 124.148 122.820 -0.398 0.000 2.356 202 A HA 0.667 4.987 4.320 0.000 0.000 0.323 202 A C -1.035 176.362 177.584 -0.313 0.000 1.119 202 A CA -0.658 50.980 52.037 -0.666 0.000 0.790 202 A CB 1.713 20.138 19.000 -0.959 0.000 1.273 202 A HN 0.367 nan 8.150 nan 0.000 0.452 203 V N 0.997 120.748 119.914 -0.273 0.000 2.630 203 V HA 0.698 4.818 4.120 0.000 0.000 0.305 203 V C -0.076 175.925 176.094 -0.155 0.000 1.046 203 V CA -0.709 61.486 62.300 -0.175 0.000 0.934 203 V CB 1.620 33.357 31.823 -0.145 0.000 1.003 203 V HN 0.927 nan 8.190 nan 0.000 0.451 204 R N 5.512 125.937 120.500 -0.124 0.000 2.435 204 R HA 0.533 4.873 4.340 0.000 0.000 0.308 204 R C -1.029 175.199 176.300 -0.120 0.000 0.975 204 R CA -0.541 55.498 56.100 -0.102 0.000 0.867 204 R CB 1.013 31.271 30.300 -0.070 0.000 1.171 204 R HN 0.736 nan 8.270 nan 0.000 0.470 205 I N 4.322 124.830 120.570 -0.102 0.000 2.452 205 I HA 0.161 4.331 4.170 0.000 0.000 0.287 205 I C 0.924 176.983 176.117 -0.095 0.000 1.079 205 I CA -0.199 61.036 61.300 -0.109 0.000 1.387 205 I CB 1.256 39.215 38.000 -0.068 0.000 1.404 205 I HN 0.717 nan 8.210 nan 0.000 0.522 206 A N 4.890 127.621 122.820 -0.149 0.000 2.586 206 A HA 0.024 4.344 4.320 0.000 0.000 0.231 206 A C 1.521 179.104 177.584 -0.002 0.000 1.055 206 A CA 0.476 52.474 52.037 -0.066 0.000 0.756 206 A CB 0.175 19.175 19.000 -0.000 0.000 0.988 206 A HN 0.931 nan 8.150 nan 0.000 0.509 207 S N 1.705 117.415 115.700 0.018 0.000 2.399 207 S HA -0.177 4.293 4.470 0.000 0.000 0.231 207 S C 1.633 176.252 174.600 0.031 0.000 1.022 207 S CA 1.456 59.669 58.200 0.022 0.000 0.983 207 S CB -0.312 62.903 63.200 0.024 0.000 0.803 207 S HN 0.751 nan 8.310 nan 0.000 0.480 208 K N 0.889 121.317 120.400 0.047 0.000 2.152 208 K HA 0.027 4.347 4.320 0.000 0.000 0.206 208 K C 0.157 176.783 176.600 0.043 0.000 1.048 208 K CA 0.713 57.028 56.287 0.047 0.000 0.933 208 K CB -0.530 32.007 32.500 0.062 0.000 0.721 208 K HN 0.271 nan 8.250 nan 0.000 0.447 209 V N 1.822 121.766 119.914 0.049 0.000 2.617 209 V HA -0.033 4.087 4.120 0.000 0.000 0.304 209 V C 1.048 177.155 176.094 0.023 0.000 1.040 209 V CA 0.114 62.437 62.300 0.038 0.000 1.149 209 V CB 0.638 32.479 31.823 0.030 0.000 0.914 209 V HN 0.322 nan 8.190 nan 0.000 0.487 210 G N 3.066 111.878 108.800 0.020 0.000 2.599 210 G HA2 0.439 4.399 3.960 0.000 0.000 0.264 210 G HA3 0.439 4.399 3.960 0.000 0.000 0.264 210 G C 1.041 175.947 174.900 0.011 0.000 1.200 210 G CA -0.031 45.078 45.100 0.015 0.000 0.896 210 G HN 1.022 nan 8.290 nan 0.000 0.536 211 A N 0.219 123.045 122.820 0.010 0.000 1.908 211 A HA -0.109 4.211 4.320 0.000 0.000 0.218 211 A C 2.338 179.924 177.584 0.004 0.000 1.181 211 A CA 1.949 53.991 52.037 0.008 0.000 0.627 211 A CB -0.465 18.541 19.000 0.010 0.000 0.818 211 A HN 0.687 nan 8.150 nan 0.000 0.445 212 R N -0.202 120.301 120.500 0.005 0.000 2.070 212 R HA -0.175 4.165 4.340 0.000 0.000 0.232 212 R C 2.292 178.592 176.300 0.001 0.000 1.138 212 R CA 2.057 58.158 56.100 0.002 0.000 0.936 212 R CB -0.329 29.973 30.300 0.003 0.000 0.839 212 R HN 0.503 nan 8.270 nan 0.000 0.429 213 K N 0.111 120.513 120.400 0.004 0.000 2.148 213 K HA -0.122 4.198 4.320 0.000 0.000 0.204 213 K C 2.233 178.832 176.600 -0.002 0.000 1.050 213 K CA 1.175 57.464 56.287 0.003 0.000 0.942 213 K CB 0.059 32.565 32.500 0.010 0.000 0.724 213 K HN 0.159 nan 8.250 nan 0.000 0.446 214 R N 0.416 120.914 120.500 -0.003 0.000 2.075 214 R HA -0.143 4.197 4.340 0.000 0.000 0.232 214 R C 2.273 178.563 176.300 -0.016 0.000 1.126 214 R CA 1.713 57.807 56.100 -0.010 0.000 0.963 214 R CB -0.156 30.140 30.300 -0.006 0.000 0.858 214 R HN 0.357 nan 8.270 nan 0.000 0.435 215 E N 0.770 120.962 120.200 -0.012 0.000 2.085 215 E HA -0.238 4.112 4.350 0.000 0.000 0.194 215 E C 1.969 178.558 176.600 -0.019 0.000 0.994 215 E CA 1.334 57.725 56.400 -0.016 0.000 0.801 215 E CB 0.131 29.825 29.700 -0.011 0.000 0.743 215 E HN 0.252 nan 8.360 nan 0.000 0.453 216 R N 0.052 120.543 120.500 -0.014 0.000 2.066 216 R HA -0.063 4.277 4.340 0.000 0.000 0.232 216 R C 2.562 178.850 176.300 -0.020 0.000 1.131 216 R CA 1.456 57.547 56.100 -0.015 0.000 0.955 216 R CB -0.280 30.014 30.300 -0.009 0.000 0.851 216 R HN 0.285 nan 8.270 nan 0.000 0.432 217 I N 0.927 121.484 120.570 -0.021 0.000 2.208 217 I HA -0.269 3.902 4.170 0.000 0.000 0.245 217 I C 2.037 178.130 176.117 -0.040 0.000 1.097 217 I CA 1.469 62.752 61.300 -0.029 0.000 1.363 217 I CB -0.281 37.701 38.000 -0.030 0.000 1.051 217 I HN 0.257 nan 8.210 nan 0.000 0.413 218 E N 0.672 120.848 120.200 -0.041 0.000 2.106 218 E HA -0.243 4.107 4.350 0.000 0.000 0.192 218 E C 2.036 178.606 176.600 -0.050 0.000 0.984 218 E CA 1.411 57.780 56.400 -0.052 0.000 0.806 218 E CB -0.037 29.631 29.700 -0.054 0.000 0.750 218 E HN 0.645 nan 8.360 nan 0.000 0.458 219 E N 0.795 120.972 120.200 -0.039 0.000 2.158 219 E HA -0.176 4.174 4.350 0.000 0.000 0.191 219 E C 1.795 178.375 176.600 -0.033 0.000 0.982 219 E CA 0.829 57.208 56.400 -0.035 0.000 0.823 219 E CB -0.003 29.680 29.700 -0.028 0.000 0.766 219 E HN 0.037 nan 8.360 nan 0.000 0.468 220 E N 1.117 121.299 120.200 -0.031 0.000 2.152 220 E HA -0.020 4.330 4.350 0.000 0.000 0.192 220 E C 1.909 178.487 176.600 -0.035 0.000 0.983 220 E CA 1.261 57.644 56.400 -0.029 0.000 0.818 220 E CB -0.100 29.586 29.700 -0.024 0.000 0.758 220 E HN 0.396 nan 8.360 nan 0.000 0.467 221 A N 0.543 123.335 122.820 -0.046 0.000 1.897 221 A HA -0.175 4.145 4.320 0.000 0.000 0.215 221 A C 2.132 179.682 177.584 -0.058 0.000 1.181 221 A CA 1.590 53.592 52.037 -0.058 0.000 0.620 221 A CB -0.566 18.389 19.000 -0.075 0.000 0.821 221 A HN 0.372 nan 8.150 nan 0.000 0.443 222 E N 0.019 120.186 120.200 -0.055 0.000 2.077 222 E HA -0.226 4.124 4.350 0.000 0.000 0.193 222 E C 1.068 177.645 176.600 -0.037 0.000 0.989 222 E CA 1.422 57.791 56.400 -0.051 0.000 0.800 222 E CB -0.185 29.485 29.700 -0.050 0.000 0.746 222 E HN 0.522 nan 8.360 nan 0.000 0.452 223 D N -0.401 119.979 120.400 -0.032 0.000 2.348 223 D HA -0.062 4.578 4.640 0.000 0.000 0.216 223 D C 1.069 177.356 176.300 -0.022 0.000 0.970 223 D CA 0.928 54.913 54.000 -0.024 0.000 0.889 223 D CB 0.299 41.087 40.800 -0.021 0.000 0.912 223 D HN 0.289 nan 8.370 nan 0.000 0.524 224 A N -0.308 122.496 122.820 -0.027 0.000 2.348 224 A HA 0.436 4.756 4.320 0.000 0.000 0.224 224 A C 1.597 179.167 177.584 -0.023 0.000 1.227 224 A CA 0.691 52.714 52.037 -0.023 0.000 0.885 224 A CB 0.170 19.153 19.000 -0.027 0.000 0.933 224 A HN 0.157 nan 8.150 nan 0.000 0.506 225 G N -0.278 108.506 108.800 -0.026 0.000 2.160 225 G HA2 -0.229 3.731 3.960 0.000 0.000 0.251 225 G HA3 -0.229 3.731 3.960 0.000 0.000 0.251 225 G C -0.016 174.863 174.900 -0.036 0.000 1.008 225 G CA 0.496 45.584 45.100 -0.020 0.000 0.724 225 G HN 0.520 nan 8.290 nan 0.000 0.514 226 I N 0.152 120.682 120.570 -0.066 0.000 2.377 226 I HA 0.396 4.566 4.170 0.000 0.000 0.293 226 I C 0.855 176.873 176.117 -0.164 0.000 0.987 226 I CA -1.011 60.218 61.300 -0.119 0.000 1.185 226 I CB 1.497 39.430 38.000 -0.113 0.000 1.341 226 I HN 0.177 nan 8.210 nan 0.000 0.455 227 R N 5.316 125.654 120.500 -0.270 0.000 2.441 227 R HA 0.478 4.819 4.340 0.000 0.000 0.284 227 R C -1.317 174.814 176.300 -0.281 0.000 1.070 227 R CA -0.366 55.567 56.100 -0.279 0.000 1.047 227 R CB 1.186 31.258 30.300 -0.381 0.000 1.016 227 R HN 0.466 nan 8.270 nan 0.000 0.477 228 V N 7.277 127.071 119.914 -0.200 0.000 2.328 228 V HA 0.103 4.223 4.120 0.000 0.000 0.278 228 V C 1.343 177.344 176.094 -0.155 0.000 1.021 228 V CA -0.402 61.797 62.300 -0.169 0.000 0.838 228 V CB 1.400 33.149 31.823 -0.122 0.000 0.999 228 V HN 0.889 nan 8.190 nan 0.000 0.447 229 L N 3.576 124.694 121.223 -0.175 0.000 2.079 229 L HA -0.089 4.251 4.340 0.000 0.000 0.210 229 L C 1.184 178.027 176.870 -0.045 0.000 1.081 229 L CA 1.198 55.951 54.840 -0.145 0.000 0.752 229 L CB -0.157 41.798 42.059 -0.174 0.000 0.896 229 L HN 0.886 nan 8.230 nan 0.000 0.433 230 N N -0.349 118.331 118.700 -0.033 0.000 2.918 230 N HA 0.250 4.990 4.740 0.000 0.000 0.270 230 N C -2.713 172.804 175.510 0.012 0.000 1.536 230 N CA -1.606 51.455 53.050 0.017 0.000 0.877 230 N CB 0.100 38.596 38.487 0.015 0.000 1.190 230 N HN 0.046 nan 8.380 nan 0.000 0.492 231 P HA 0.168 nan 4.420 nan 0.000 0.274 231 P C -0.387 176.904 177.300 -0.016 0.000 1.237 231 P CA 0.020 63.083 63.100 -0.062 0.000 0.793 231 P CB 0.954 32.552 31.700 -0.170 0.000 0.977 232 T N 1.838 116.354 114.554 -0.064 0.000 2.845 232 T HA 0.283 4.633 4.350 0.000 0.000 0.288 232 T C -0.470 174.178 174.700 -0.086 0.000 0.980 232 T CA 0.261 62.367 62.100 0.010 0.000 1.071 232 T CB -0.100 68.766 68.868 -0.003 0.000 0.941 232 T HN 0.175 nan 8.240 nan 0.000 0.487 233 Y N 2.003 122.299 120.300 -0.006 0.000 2.353 233 Y HA 0.497 5.047 4.550 0.000 0.000 0.340 233 Y C 0.188 176.086 175.900 -0.004 0.000 0.972 233 Y CA -0.724 57.374 58.100 -0.004 0.000 1.157 233 Y CB 0.819 39.278 38.460 -0.002 0.000 1.157 233 Y HN 0.302 nan 8.280 nan 0.000 0.495 234 V N 3.134 123.085 119.914 0.062 0.000 2.769 234 V HA 0.406 4.526 4.120 0.000 0.000 0.312 234 V C -0.741 175.382 176.094 0.049 0.000 1.058 234 V CA -1.345 60.982 62.300 0.044 0.000 0.952 234 V CB 2.012 33.838 31.823 0.004 0.000 1.019 234 V HN 0.569 nan 8.190 nan 0.000 0.445 235 E N 2.233 122.457 120.200 0.041 0.000 2.152 235 E HA 0.552 4.902 4.350 0.000 0.000 0.285 235 E C -0.536 176.076 176.600 0.021 0.000 1.043 235 E CA -0.197 56.224 56.400 0.035 0.000 0.839 235 E CB 1.078 30.795 29.700 0.029 0.000 1.069 235 E HN 0.351 nan 8.360 nan 0.000 0.399 236 V N 0.000 119.925 119.914 0.019 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.306 62.300 0.009 0.000 1.235 236 V CB 0.000 31.824 31.823 0.002 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556