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 1yhq_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 0.012 0.000 0.612 96 E N 1.074 121.288 120.200 0.024 0.000 2.378 96 E HA 0.751 5.102 4.350 0.000 0.000 0.265 96 E C -1.218 175.411 176.600 0.049 0.000 0.932 96 E CA -1.149 55.270 56.400 0.033 0.000 0.795 96 E CB 1.532 31.251 29.700 0.032 0.000 1.296 96 E HN 0.111 nan 8.360 nan 0.000 0.438 97 L N 1.250 122.516 121.223 0.071 0.000 2.312 97 L HA 0.364 4.704 4.340 0.000 0.000 0.281 97 L C -0.186 176.780 176.870 0.160 0.000 1.070 97 L CA -0.316 54.599 54.840 0.124 0.000 0.805 97 L CB 1.099 43.248 42.059 0.151 0.000 1.174 97 L HN 0.533 nan 8.230 nan 0.000 0.434 98 Q N 2.185 122.062 119.800 0.128 0.000 2.345 98 Q HA 0.585 4.925 4.340 0.000 0.000 0.275 98 Q C -1.055 174.845 176.000 -0.167 0.000 1.063 98 Q CA -0.828 54.998 55.803 0.037 0.000 0.819 98 Q CB 2.755 31.493 28.738 0.000 0.000 1.356 98 Q HN 0.731 nan 8.270 nan 0.000 0.418 99 A N 2.223 124.781 122.820 -0.437 0.000 2.354 99 A HA 0.475 4.795 4.320 0.000 0.000 0.269 99 A C -0.162 177.210 177.584 -0.354 0.000 1.109 99 A CA -0.336 51.239 52.037 -0.770 0.000 0.800 99 A CB 0.429 18.780 19.000 -1.082 0.000 1.045 99 A HN 0.671 nan 8.150 nan 0.000 0.489 100 R N 0.742 121.067 120.500 -0.291 0.000 2.679 100 R HA 0.488 4.828 4.340 0.000 0.000 0.269 100 R C 0.891 177.100 176.300 -0.151 0.000 1.076 100 R CA 1.016 57.015 56.100 -0.167 0.000 1.160 100 R CB 0.369 30.594 30.300 -0.125 0.000 1.054 100 R HN 1.605 nan 8.270 nan 0.000 0.507 101 G N 0.540 109.276 108.800 -0.106 0.000 2.796 101 G HA2 -0.246 3.714 3.960 0.000 0.000 0.571 101 G HA3 -0.246 3.714 3.960 0.000 0.000 0.571 101 G C -0.310 174.542 174.900 -0.081 0.000 1.370 101 G CA -0.884 44.160 45.100 -0.093 0.000 0.856 101 G HN 0.504 nan 8.290 nan 0.000 0.538 102 L N 1.357 122.537 121.223 -0.070 0.000 2.511 102 L HA 0.178 4.518 4.340 0.000 0.000 0.239 102 L C 2.220 179.064 176.870 -0.044 0.000 1.400 102 L CA 0.247 55.059 54.840 -0.047 0.000 1.226 102 L CB -0.739 41.298 42.059 -0.037 0.000 1.475 102 L HN 0.713 nan 8.230 nan 0.000 0.428 103 T N -0.204 114.321 114.554 -0.049 0.000 2.759 103 T HA -0.137 4.213 4.350 0.000 0.000 0.269 103 T C 1.619 176.327 174.700 0.014 0.000 1.042 103 T CA 1.426 63.507 62.100 -0.033 0.000 1.140 103 T CB 0.009 68.851 68.868 -0.043 0.000 0.864 103 T HN 0.444 nan 8.240 nan 0.000 0.455 104 E N 0.844 121.057 120.200 0.022 0.000 2.478 104 E HA 0.122 4.472 4.350 0.000 0.000 0.194 104 E C 0.767 177.409 176.600 0.070 0.000 1.045 104 E CA 0.055 56.481 56.400 0.044 0.000 0.868 104 E CB -0.026 29.691 29.700 0.029 0.000 0.885 104 E HN 0.473 nan 8.360 nan 0.000 0.505 105 K N 1.308 121.761 120.400 0.088 0.000 2.448 105 K HA 0.045 4.365 4.320 0.000 0.000 0.278 105 K C -0.390 176.373 176.600 0.273 0.000 1.009 105 K CA 0.585 56.963 56.287 0.151 0.000 0.995 105 K CB 0.500 33.090 32.500 0.151 0.000 0.917 105 K HN -0.202 nan 8.250 nan 0.000 0.481 106 T N 5.763 120.402 114.554 0.141 0.000 2.908 106 T HA 0.454 4.804 4.350 0.000 0.000 0.290 106 T C -2.530 171.990 174.700 -0.299 0.000 1.034 106 T CA -1.343 60.708 62.100 -0.083 0.000 1.010 106 T CB 1.793 70.609 68.868 -0.086 0.000 1.068 106 T HN 0.578 nan 8.240 nan 0.000 0.481 107 P HA 0.346 nan 4.420 nan 0.000 0.282 107 P C -1.428 175.693 177.300 -0.298 0.000 1.259 107 P CA -0.643 62.064 63.100 -0.656 0.000 0.826 107 P CB 0.856 31.894 31.700 -1.104 0.000 1.064 108 D N 2.138 122.443 120.400 -0.159 0.000 2.274 108 D HA 0.375 5.015 4.640 0.000 0.000 0.239 108 D C -0.387 175.860 176.300 -0.089 0.000 1.104 108 D CA -0.343 53.597 54.000 -0.099 0.000 0.840 108 D CB 1.172 41.942 40.800 -0.051 0.000 1.100 108 D HN 0.255 nan 8.370 nan 0.000 0.477 109 L N 1.315 122.488 121.223 -0.084 0.000 2.362 109 L HA 0.301 4.641 4.340 0.000 0.000 0.271 109 L C 0.843 177.687 176.870 -0.043 0.000 1.002 109 L CA -1.096 53.706 54.840 -0.064 0.000 0.818 109 L CB 2.055 44.069 42.059 -0.075 0.000 1.298 109 L HN 0.484 nan 8.230 nan 0.000 0.420 110 S N -0.289 115.392 115.700 -0.031 0.000 2.563 110 S HA -0.026 4.444 4.470 0.000 0.000 0.269 110 S C 0.626 175.212 174.600 -0.024 0.000 1.364 110 S CA -0.380 57.807 58.200 -0.023 0.000 1.010 110 S CB 0.609 63.799 63.200 -0.016 0.000 0.877 110 S HN 0.658 nan 8.310 nan 0.000 0.549 111 D N 0.860 121.248 120.400 -0.020 0.000 2.123 111 D HA -0.134 4.506 4.640 0.000 0.000 0.196 111 D C 1.760 178.050 176.300 -0.017 0.000 0.992 111 D CA 1.694 55.683 54.000 -0.019 0.000 0.833 111 D CB -0.298 40.493 40.800 -0.015 0.000 0.954 111 D HN 0.803 nan 8.370 nan 0.000 0.455 112 E N 1.095 121.287 120.200 -0.013 0.000 2.110 112 E HA -0.151 4.199 4.350 0.000 0.000 0.193 112 E C 1.341 177.935 176.600 -0.011 0.000 0.988 112 E CA 1.154 57.548 56.400 -0.010 0.000 0.804 112 E CB -0.041 29.654 29.700 -0.008 0.000 0.745 112 E HN 0.085 nan 8.360 nan 0.000 0.458 113 D N -0.545 119.846 120.400 -0.014 0.000 2.123 113 D HA -0.025 4.615 4.640 0.000 0.000 0.200 113 D C 1.690 177.978 176.300 -0.020 0.000 0.976 113 D CA 1.508 55.499 54.000 -0.015 0.000 0.831 113 D CB -0.399 40.389 40.800 -0.019 0.000 0.974 113 D HN 0.293 nan 8.370 nan 0.000 0.469 114 A N 0.479 123.282 122.820 -0.028 0.000 2.015 114 A HA -0.155 4.165 4.320 0.000 0.000 0.219 114 A C 2.126 179.696 177.584 -0.023 0.000 1.163 114 A CA 1.305 53.322 52.037 -0.034 0.000 0.646 114 A CB -0.394 18.582 19.000 -0.040 0.000 0.806 114 A HN 0.115 nan 8.150 nan 0.000 0.448 115 R N -0.322 120.169 120.500 -0.015 0.000 2.073 115 R HA 0.039 4.379 4.340 0.000 0.000 0.229 115 R C 1.829 178.129 176.300 -0.001 0.000 1.120 115 R CA 1.231 57.327 56.100 -0.008 0.000 0.967 115 R CB -0.314 29.982 30.300 -0.007 0.000 0.862 115 R HN 0.496 nan 8.270 nan 0.000 0.436 116 L N 0.746 121.969 121.223 -0.001 0.000 2.156 116 L HA -0.137 4.203 4.340 0.000 0.000 0.208 116 L C 2.424 179.302 176.870 0.014 0.000 1.095 116 L CA 0.464 55.308 54.840 0.006 0.000 0.770 116 L CB -0.370 41.691 42.059 0.004 0.000 0.914 116 L HN 0.276 nan 8.230 nan 0.000 0.439 117 L N -0.454 120.774 121.223 0.007 0.000 2.056 117 L HA -0.154 4.186 4.340 0.000 0.000 0.207 117 L C 2.408 179.296 176.870 0.029 0.000 1.078 117 L CA 1.917 56.765 54.840 0.013 0.000 0.749 117 L CB -0.584 41.469 42.059 -0.009 0.000 0.901 117 L HN 0.077 nan 8.230 nan 0.000 0.433 118 T N -0.902 113.659 114.554 0.013 0.000 2.833 118 T HA -0.226 4.124 4.350 0.000 0.000 0.269 118 T C 1.733 176.478 174.700 0.074 0.000 1.054 118 T CA 1.588 63.704 62.100 0.027 0.000 1.135 118 T CB -0.117 68.752 68.868 0.001 0.000 0.869 118 T HN 0.499 nan 8.240 nan 0.000 0.466 119 Q N 0.871 120.699 119.800 0.048 0.000 2.046 119 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 119 Q C 2.520 178.552 176.000 0.053 0.000 0.975 119 Q CA 1.186 57.015 55.803 0.043 0.000 0.836 119 Q CB -0.073 28.678 28.738 0.022 0.000 0.896 119 Q HN 0.369 nan 8.270 nan 0.000 0.428 120 R N -0.357 120.178 120.500 0.057 0.000 2.096 120 R HA -0.238 4.102 4.340 0.000 0.000 0.240 120 R C 2.501 178.844 176.300 0.072 0.000 1.139 120 R CA 1.917 58.051 56.100 0.057 0.000 0.952 120 R CB -0.565 29.769 30.300 0.056 0.000 0.854 120 R HN 0.505 nan 8.270 nan 0.000 0.436 121 H N 0.269 119.339 119.070 -0.001 0.000 2.456 121 H HA -0.100 4.456 4.556 0.000 0.000 0.296 121 H C 2.035 177.362 175.328 -0.002 0.000 1.079 121 H CA 1.648 57.694 56.048 -0.004 0.000 1.322 121 H CB 0.080 29.837 29.762 -0.007 0.000 1.388 121 H HN 0.216 nan 8.280 nan 0.000 0.538 122 R N 0.292 120.829 120.500 0.061 0.000 2.057 122 R HA -0.046 4.294 4.340 0.000 0.000 0.224 122 R C 2.347 178.624 176.300 -0.039 0.000 1.136 122 R CA 1.163 57.266 56.100 0.006 0.000 0.968 122 R CB -0.075 30.258 30.300 0.054 0.000 0.863 122 R HN 0.157 nan 8.270 nan 0.000 0.433 123 V N 0.765 120.672 119.914 -0.012 0.000 2.358 123 V HA -0.026 4.094 4.120 0.000 0.000 0.246 123 V C 1.648 177.733 176.094 -0.015 0.000 1.047 123 V CA 1.462 63.756 62.300 -0.010 0.000 1.035 123 V CB -1.078 30.749 31.823 0.007 0.000 0.658 123 V HN 0.803 nan 8.190 nan 0.000 0.452 124 G N 1.150 109.938 108.800 -0.020 0.000 2.564 124 G HA2 -0.294 3.666 3.960 0.000 0.000 0.273 124 G HA3 -0.294 3.666 3.960 0.000 0.000 0.273 124 G C -0.131 174.789 174.900 0.033 0.000 1.242 124 G CA 0.621 45.708 45.100 -0.021 0.000 0.951 124 G HN 0.947 nan 8.290 nan 0.000 0.564 125 K N -1.166 119.243 120.400 0.016 0.000 2.642 125 K HA 0.606 4.926 4.320 0.000 0.000 0.290 125 K C -3.097 173.428 176.600 -0.125 0.000 1.006 125 K CA -1.177 55.136 56.287 0.044 0.000 0.869 125 K CB 1.277 33.866 32.500 0.149 0.000 1.499 125 K HN 0.666 nan 8.250 nan 0.000 0.403 126 P HA 0.086 nan 4.420 nan 0.000 0.272 126 P C -0.050 176.919 177.300 -0.550 0.000 1.240 126 P CA -0.261 62.484 63.100 -0.590 0.000 0.791 126 P CB 0.742 31.839 31.700 -1.005 0.000 0.978 127 Q N -0.386 119.196 119.800 -0.364 0.000 2.170 127 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 127 Q C 0.063 176.014 176.000 -0.082 0.000 0.976 127 Q CA 0.646 56.347 55.803 -0.170 0.000 0.858 127 Q CB -0.429 28.251 28.738 -0.096 0.000 0.907 127 Q HN 0.448 nan 8.270 nan 0.000 0.433 128 F N 0.777 120.628 119.950 -0.165 0.000 3.074 128 F HA -0.228 4.299 4.527 0.000 0.000 0.287 128 F C -0.191 175.649 175.800 0.066 0.000 0.932 128 F CA -0.425 57.430 58.000 -0.243 0.000 0.995 128 F CB -1.385 37.316 39.000 -0.498 0.000 0.966 128 F HN 0.145 nan 8.300 nan 0.000 0.721 129 N N 1.022 119.878 118.700 0.261 0.000 2.515 129 N HA 0.278 5.018 4.740 0.000 0.000 0.279 129 N C 0.389 176.144 175.510 0.409 0.000 1.164 129 N CA -0.666 52.505 53.050 0.201 0.000 0.982 129 N CB 0.810 39.201 38.487 -0.159 0.000 1.170 129 N HN 0.314 nan 8.380 nan 0.000 0.474 130 R N 1.018 121.660 120.500 0.236 0.000 2.698 130 R HA -0.079 4.261 4.340 0.000 0.000 0.266 130 R C 0.439 176.835 176.300 0.161 0.000 1.026 130 R CA -0.150 55.980 56.100 0.051 0.000 1.102 130 R CB 0.451 30.717 30.300 -0.056 0.000 0.978 130 R HN 0.574 nan 8.270 nan 0.000 0.436 131 Q N 3.480 123.292 119.800 0.020 0.000 2.315 131 Q HA -0.139 4.201 4.340 0.000 0.000 0.289 131 Q C -0.756 175.290 176.000 0.076 0.000 1.044 131 Q CA 0.364 56.219 55.803 0.086 0.000 0.920 131 Q CB 0.561 29.302 28.738 0.005 0.000 1.214 131 Q HN 0.735 nan 8.270 nan 0.000 0.392 132 D N 1.240 121.695 120.400 0.092 0.000 2.983 132 D HA -0.265 4.375 4.640 0.000 0.000 0.225 132 D C 0.901 177.083 176.300 -0.197 0.000 1.174 132 D CA 1.501 55.413 54.000 -0.145 0.000 0.831 132 D CB -1.416 39.292 40.800 -0.153 0.000 1.104 132 D HN 0.947 nan 8.370 nan 0.000 0.421 133 H N 0.005 119.092 119.070 0.029 0.000 2.456 133 H HA -0.157 4.399 4.556 0.000 0.000 0.296 133 H C 1.750 177.091 175.328 0.021 0.000 1.079 133 H CA 1.967 58.029 56.048 0.025 0.000 1.322 133 H CB -0.604 29.205 29.762 0.077 0.000 1.388 133 H HN 0.652 nan 8.280 nan 0.000 0.538 134 H N 0.203 118.749 119.070 -0.873 0.000 2.547 134 H HA 0.208 4.764 4.556 0.000 0.000 0.272 134 H C 1.656 176.851 175.328 -0.223 0.000 0.989 134 H CA 0.372 56.089 56.048 -0.551 0.000 1.214 134 H CB 0.066 29.502 29.762 -0.544 0.000 1.389 134 H HN 0.259 nan 8.280 nan 0.000 0.577 135 K N -0.405 119.603 120.400 -0.655 0.000 2.356 135 K HA 0.107 4.427 4.320 0.000 0.000 0.195 135 K C -0.050 176.431 176.600 -0.198 0.000 1.037 135 K CA 0.257 56.303 56.287 -0.402 0.000 1.014 135 K CB 0.528 32.769 32.500 -0.432 0.000 0.815 135 K HN -0.020 nan 8.250 nan 0.000 0.507 136 K N 0.695 120.999 120.400 -0.159 0.000 2.601 136 K HA 0.191 4.511 4.320 0.000 0.000 0.249 136 K C -0.197 176.379 176.600 -0.040 0.000 0.966 136 K CA -0.220 56.018 56.287 -0.082 0.000 0.827 136 K CB 1.231 33.686 32.500 -0.074 0.000 1.178 136 K HN -0.250 nan 8.250 nan 0.000 0.437 137 K N 1.595 121.982 120.400 -0.022 0.000 2.211 137 K HA -0.190 4.130 4.320 0.000 0.000 0.204 137 K C 1.250 177.856 176.600 0.009 0.000 1.047 137 K CA 1.620 57.909 56.287 0.003 0.000 0.935 137 K CB 0.087 32.589 32.500 0.003 0.000 0.728 137 K HN 0.508 nan 8.250 nan 0.000 0.452 138 R N 0.245 120.744 120.500 -0.002 0.000 2.307 138 R HA 0.037 4.377 4.340 0.000 0.000 0.199 138 R C 0.078 176.380 176.300 0.003 0.000 1.000 138 R CA 0.312 56.411 56.100 -0.001 0.000 1.023 138 R CB 0.039 30.334 30.300 -0.009 0.000 0.908 138 R HN -0.167 nan 8.270 nan 0.000 0.473 139 V N 2.884 122.804 119.914 0.009 0.000 2.333 139 V HA 0.155 4.275 4.120 0.000 0.000 0.274 139 V C 0.360 176.494 176.094 0.066 0.000 1.028 139 V CA -0.645 61.668 62.300 0.020 0.000 0.851 139 V CB 1.116 32.943 31.823 0.007 0.000 1.000 139 V HN 0.454 nan 8.190 nan 0.000 0.456 140 S N 3.214 118.943 115.700 0.049 0.000 2.624 140 S HA 0.108 4.578 4.470 0.000 0.000 0.263 140 S C 1.304 175.938 174.600 0.057 0.000 1.287 140 S CA 0.424 58.658 58.200 0.058 0.000 0.990 140 S CB 1.308 64.525 63.200 0.028 0.000 0.950 140 S HN 0.640 nan 8.310 nan 0.000 0.561 141 T N 0.994 115.546 114.554 -0.004 0.000 2.951 141 T HA 0.026 4.376 4.350 0.000 0.000 0.268 141 T C 1.057 175.731 174.700 -0.042 0.000 1.073 141 T CA 1.099 63.107 62.100 -0.153 0.000 1.134 141 T CB -0.676 68.058 68.868 -0.224 0.000 0.884 141 T HN 0.779 nan 8.240 nan 0.000 0.479 142 S N 1.651 117.356 115.700 0.009 0.000 2.593 142 S HA -0.062 4.409 4.470 0.000 0.000 0.300 142 S C -0.147 174.510 174.600 0.094 0.000 1.267 142 S CA -0.534 57.700 58.200 0.056 0.000 1.065 142 S CB -0.145 63.076 63.200 0.035 0.000 0.807 142 S HN 0.503 nan 8.310 nan 0.000 0.499 143 W N 6.761 128.049 121.300 -0.021 0.000 2.251 143 W HA 0.257 4.917 4.660 0.000 0.000 0.327 143 W C -0.328 176.184 176.519 -0.011 0.000 1.361 143 W CA -0.418 56.920 57.345 -0.011 0.000 1.234 143 W CB 0.384 29.830 29.460 -0.023 0.000 1.212 143 W HN 0.588 nan 8.180 nan 0.000 0.557 144 R N 5.079 124.986 120.500 -0.990 0.000 2.621 144 R HA 0.169 4.509 4.340 0.000 0.000 0.284 144 R C -0.505 175.092 176.300 -1.171 0.000 0.998 144 R CA -1.100 54.541 56.100 -0.765 0.000 0.895 144 R CB 1.993 32.058 30.300 -0.392 0.000 1.195 144 R HN 0.536 nan 8.270 nan 0.000 0.450 145 K N 4.490 124.529 120.400 -0.601 0.000 2.416 145 K HA 0.118 4.438 4.320 0.000 0.000 0.283 145 K C -1.879 174.557 176.600 -0.274 0.000 1.037 145 K CA -1.008 55.097 56.287 -0.304 0.000 0.995 145 K CB 0.488 32.983 32.500 -0.008 0.000 0.938 145 K HN 0.227 nan 8.250 nan 0.000 0.475 146 P HA 0.027 nan 4.420 nan 0.000 0.271 146 P C -0.584 176.681 177.300 -0.060 0.000 1.233 146 P CA 0.009 63.027 63.100 -0.137 0.000 0.764 146 P CB 0.813 32.474 31.700 -0.065 0.000 0.825 147 R N 2.145 122.608 120.500 -0.063 0.000 2.282 147 R HA 0.128 4.468 4.340 0.000 0.000 0.195 147 R C 1.320 177.607 176.300 -0.021 0.000 0.909 147 R CA -0.017 56.063 56.100 -0.034 0.000 1.039 147 R CB -0.074 30.202 30.300 -0.040 0.000 1.015 147 R HN 0.522 nan 8.270 nan 0.000 0.513 148 G N 2.004 110.789 108.800 -0.025 0.000 2.265 148 G HA2 -0.108 3.852 3.960 0.000 0.000 0.240 148 G HA3 -0.108 3.852 3.960 0.000 0.000 0.240 148 G C 0.796 175.693 174.900 -0.004 0.000 1.270 148 G CA -0.243 44.848 45.100 -0.016 0.000 0.901 148 G HN 0.105 nan 8.290 nan 0.000 0.507 149 Q N 1.597 121.395 119.800 -0.003 0.000 2.135 149 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 149 Q C 2.429 178.432 176.000 0.006 0.000 0.981 149 Q CA 1.239 57.044 55.803 0.003 0.000 0.856 149 Q CB -0.111 28.628 28.738 0.002 0.000 0.902 149 Q HN 0.733 nan 8.270 nan 0.000 0.425 150 L N 0.332 121.557 121.223 0.004 0.000 2.607 150 L HA 0.163 4.503 4.340 0.000 0.000 0.228 150 L C 0.937 177.813 176.870 0.009 0.000 1.123 150 L CA -0.386 54.457 54.840 0.006 0.000 0.890 150 L CB 0.210 42.271 42.059 0.003 0.000 1.103 150 L HN -0.092 nan 8.230 nan 0.000 0.468 151 S N 0.828 116.532 115.700 0.007 0.000 2.626 151 S HA -0.063 4.407 4.470 0.000 0.000 0.303 151 S C 1.473 176.087 174.600 0.024 0.000 1.256 151 S CA -0.223 57.983 58.200 0.011 0.000 1.069 151 S CB 0.452 63.656 63.200 0.006 0.000 0.807 151 S HN 0.164 nan 8.310 nan 0.000 0.500 152 K N 4.189 124.605 120.400 0.027 0.000 2.057 152 K HA -0.124 4.196 4.320 0.000 0.000 0.206 152 K C 2.129 178.761 176.600 0.054 0.000 1.050 152 K CA 1.540 57.849 56.287 0.037 0.000 0.935 152 K CB -0.627 31.895 32.500 0.035 0.000 0.715 152 K HN 0.855 nan 8.250 nan 0.000 0.439 153 Q N 1.002 120.841 119.800 0.064 0.000 2.079 153 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 153 Q C 2.286 178.349 176.000 0.105 0.000 0.974 153 Q CA 1.231 57.092 55.803 0.097 0.000 0.840 153 Q CB 0.039 28.847 28.738 0.117 0.000 0.898 153 Q HN 0.184 nan 8.270 nan 0.000 0.430 154 R N 0.180 120.727 120.500 0.078 0.000 2.096 154 R HA -0.118 4.222 4.340 0.000 0.000 0.235 154 R C 1.782 178.127 176.300 0.074 0.000 1.127 154 R CA 1.464 57.611 56.100 0.078 0.000 0.968 154 R CB 0.015 30.343 30.300 0.046 0.000 0.861 154 R HN 0.192 nan 8.270 nan 0.000 0.440 155 R N -0.771 119.765 120.500 0.059 0.000 2.323 155 R HA 0.057 4.397 4.340 0.000 0.000 0.198 155 R C 0.774 177.110 176.300 0.060 0.000 0.988 155 R CA 0.559 56.691 56.100 0.052 0.000 1.041 155 R CB 0.283 30.606 30.300 0.039 0.000 0.926 155 R HN 0.506 nan 8.270 nan 0.000 0.476 156 G N 1.643 110.489 108.800 0.076 0.000 2.198 156 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 156 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 156 G C 0.112 175.052 174.900 0.066 0.000 1.042 156 G CA -0.260 44.889 45.100 0.082 0.000 0.791 156 G HN 0.273 nan 8.290 nan 0.000 0.502 157 I N 0.553 121.158 120.570 0.058 0.000 2.533 157 I HA 0.102 4.272 4.170 0.000 0.000 0.284 157 I C 1.276 177.421 176.117 0.047 0.000 1.109 157 I CA -0.173 61.155 61.300 0.046 0.000 1.412 157 I CB 0.813 38.837 38.000 0.040 0.000 1.396 157 I HN 0.166 nan 8.210 nan 0.000 0.543 158 K N 5.557 125.980 120.400 0.039 0.000 2.472 158 K HA 0.068 4.388 4.320 0.000 0.000 0.280 158 K C 0.916 177.533 176.600 0.029 0.000 1.028 158 K CA 1.086 57.394 56.287 0.034 0.000 1.045 158 K CB 0.166 32.682 32.500 0.026 0.000 0.902 158 K HN 0.955 nan 8.250 nan 0.000 0.478 159 G N 3.992 112.809 108.800 0.027 0.000 2.218 159 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 159 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 159 G C 0.497 175.414 174.900 0.028 0.000 0.994 159 G CA -0.198 44.913 45.100 0.019 0.000 0.637 159 G HN 0.592 nan 8.290 nan 0.000 0.505 160 K N 1.385 121.813 120.400 0.047 0.000 2.437 160 K HA 0.471 4.791 4.320 0.000 0.000 0.198 160 K C 1.175 177.828 176.600 0.088 0.000 1.024 160 K CA 0.728 57.056 56.287 0.068 0.000 1.148 160 K CB 0.030 32.574 32.500 0.073 0.000 0.860 160 K HN 1.750 nan 8.250 nan 0.000 0.515 161 G N 1.729 110.564 108.800 0.059 0.000 2.721 161 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 161 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 161 G C -1.078 173.864 174.900 0.070 0.000 1.236 161 G CA -0.894 44.234 45.100 0.046 0.000 0.786 161 G HN 0.148 nan 8.290 nan 0.000 0.616 162 D N 0.252 120.633 120.400 -0.031 0.000 2.382 162 D HA 0.453 5.093 4.640 0.000 0.000 0.245 162 D C 0.740 177.125 176.300 0.143 0.000 1.120 162 D CA 0.752 54.761 54.000 0.015 0.000 0.890 162 D CB 1.520 42.210 40.800 -0.183 0.000 1.201 162 D HN 0.472 nan 8.370 nan 0.000 0.433 163 T N 0.856 115.546 114.554 0.228 0.000 2.799 163 T HA 0.221 4.571 4.350 0.000 0.000 0.286 163 T C 0.148 174.845 174.700 -0.005 0.000 0.973 163 T CA -0.729 61.522 62.100 0.251 0.000 1.035 163 T CB 0.713 69.761 68.868 0.300 0.000 0.932 163 T HN 0.036 nan 8.240 nan 0.000 0.469 164 V N 5.763 125.364 119.914 -0.522 0.000 2.644 164 V HA 0.149 4.269 4.120 0.000 0.000 0.305 164 V C 0.607 176.550 176.094 -0.251 0.000 1.053 164 V CA 0.805 62.589 62.300 -0.860 0.000 1.186 164 V CB 0.088 31.250 31.823 -1.101 0.000 0.895 164 V HN 0.888 nan 8.190 nan 0.000 0.490 165 E N 2.052 122.186 120.200 -0.110 0.000 2.372 165 E HA 0.535 4.885 4.350 0.000 0.000 0.279 165 E C 0.527 177.194 176.600 0.111 0.000 0.946 165 E CA -0.271 56.191 56.400 0.102 0.000 0.769 165 E CB 1.978 31.840 29.700 0.270 0.000 1.230 165 E HN 0.571 nan 8.360 nan 0.000 0.442 166 A N 1.728 124.578 122.820 0.050 0.000 2.024 166 A HA -0.117 4.203 4.320 0.000 0.000 0.220 166 A C 1.855 179.462 177.584 0.039 0.000 1.164 166 A CA 1.991 54.044 52.037 0.028 0.000 0.643 166 A CB -0.808 18.197 19.000 0.009 0.000 0.806 166 A HN 0.712 nan 8.150 nan 0.000 0.451 167 G N -1.735 107.080 108.800 0.025 0.000 2.501 167 G HA2 -0.156 3.804 3.960 0.000 0.000 0.220 167 G HA3 -0.156 3.804 3.960 0.000 0.000 0.220 167 G C 1.080 175.886 174.900 -0.157 0.000 1.114 167 G CA 0.907 45.955 45.100 -0.087 0.000 0.757 167 G HN 0.501 nan 8.290 nan 0.000 0.559 168 F N 0.538 120.486 119.950 -0.003 0.000 2.789 168 F HA 0.307 4.834 4.527 0.000 0.000 0.300 168 F C 1.540 177.342 175.800 0.003 0.000 1.132 168 F CA -0.348 57.669 58.000 0.029 0.000 1.404 168 F CB 0.210 39.268 39.000 0.097 0.000 1.114 168 F HN -0.182 nan 8.300 nan 0.000 0.584 169 R N 1.466 122.035 120.500 0.116 0.000 2.638 169 R HA 0.007 4.347 4.340 0.000 0.000 0.268 169 R C 0.714 177.043 176.300 0.048 0.000 1.006 169 R CA 0.213 56.348 56.100 0.058 0.000 1.088 169 R CB 0.133 30.447 30.300 0.022 0.000 0.950 169 R HN 0.200 nan 8.270 nan 0.000 0.419 170 S N 2.712 118.437 115.700 0.042 0.000 2.614 170 S HA 0.374 4.844 4.470 0.000 0.000 0.265 170 S C -2.316 172.297 174.600 0.021 0.000 1.303 170 S CA -1.362 56.859 58.200 0.035 0.000 1.000 170 S CB 0.751 63.973 63.200 0.036 0.000 0.935 170 S HN 0.295 nan 8.310 nan 0.000 0.551 171 P HA 0.161 nan 4.420 nan 0.000 0.264 171 P C 0.785 178.093 177.300 0.012 0.000 1.193 171 P CA 0.002 63.109 63.100 0.011 0.000 0.763 171 P CB 0.128 31.834 31.700 0.011 0.000 0.810 172 T N 2.742 117.301 114.554 0.008 0.000 2.653 172 T HA -0.263 4.087 4.350 0.000 0.000 0.268 172 T C 1.760 176.466 174.700 0.011 0.000 1.035 172 T CA 2.161 64.267 62.100 0.009 0.000 1.154 172 T CB -0.584 68.288 68.868 0.006 0.000 0.862 172 T HN 0.494 nan 8.240 nan 0.000 0.441 173 A N 0.060 122.885 122.820 0.009 0.000 2.024 173 A HA -0.003 4.317 4.320 0.000 0.000 0.220 173 A C 2.199 179.791 177.584 0.013 0.000 1.164 173 A CA 1.417 53.459 52.037 0.009 0.000 0.643 173 A CB -0.244 18.759 19.000 0.005 0.000 0.806 173 A HN 0.440 nan 8.150 nan 0.000 0.451 174 V N -1.397 118.526 119.914 0.016 0.000 3.548 174 V HA 0.146 4.266 4.120 0.000 0.000 0.279 174 V C 0.991 177.102 176.094 0.028 0.000 1.446 174 V CA -0.241 62.071 62.300 0.021 0.000 1.023 174 V CB -0.409 31.425 31.823 0.019 0.000 0.820 174 V HN 0.535 nan 8.190 nan 0.000 0.438 175 R N 1.522 122.037 120.500 0.025 0.000 2.485 175 R HA 0.195 4.535 4.340 0.000 0.000 0.304 175 R C 1.355 177.673 176.300 0.031 0.000 0.934 175 R CA 1.440 57.555 56.100 0.026 0.000 1.102 175 R CB -0.247 30.065 30.300 0.020 0.000 0.906 175 R HN 0.555 nan 8.270 nan 0.000 0.407 176 G N 3.134 111.954 108.800 0.034 0.000 2.175 176 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 176 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 176 G C -0.137 174.799 174.900 0.061 0.000 0.982 176 G CA 0.160 45.285 45.100 0.041 0.000 0.641 176 G HN 0.574 nan 8.290 nan 0.000 0.527 177 K N 0.902 121.342 120.400 0.065 0.000 2.237 177 K HA 0.304 4.624 4.320 0.000 0.000 0.270 177 K C 0.635 177.308 176.600 0.120 0.000 1.015 177 K CA -0.721 55.626 56.287 0.100 0.000 0.949 177 K CB 0.590 33.139 32.500 0.080 0.000 0.976 177 K HN 0.385 nan 8.250 nan 0.000 0.472 178 H N 4.455 123.574 119.070 0.082 0.000 2.852 178 H HA -0.009 4.547 4.556 0.000 0.000 0.362 178 H C -1.585 173.788 175.328 0.075 0.000 1.122 178 H CA -1.048 55.053 56.048 0.088 0.000 1.419 178 H CB 1.083 30.922 29.762 0.129 0.000 1.401 178 H HN 0.428 nan 8.280 nan 0.000 0.609 179 P HA -0.169 nan 4.420 nan 0.000 0.220 179 P C 1.240 178.579 177.300 0.065 0.000 1.144 179 P CA 1.599 64.645 63.100 -0.090 0.000 0.800 179 P CB 0.077 31.683 31.700 -0.157 0.000 0.772 180 S N -1.587 114.304 115.700 0.319 0.000 2.461 180 S HA 0.183 4.653 4.470 0.000 0.000 0.228 180 S C 1.782 176.399 174.600 0.027 0.000 1.005 180 S CA 0.983 59.316 58.200 0.222 0.000 0.942 180 S CB -1.002 62.420 63.200 0.369 0.000 0.776 180 S HN 0.325 nan 8.310 nan 0.000 0.514 181 G N -0.130 108.711 108.800 0.068 0.000 2.231 181 G HA2 -0.168 3.792 3.960 0.000 0.000 0.206 181 G HA3 -0.168 3.792 3.960 0.000 0.000 0.206 181 G C -0.019 174.853 174.900 -0.046 0.000 0.996 181 G CA -0.338 44.734 45.100 -0.047 0.000 0.645 181 G HN 0.477 nan 8.290 nan 0.000 0.498 182 F N 1.768 121.757 119.950 0.065 0.000 2.450 182 F HA 0.490 5.017 4.527 0.000 0.000 0.339 182 F C 0.933 176.760 175.800 0.044 0.000 1.146 182 F CA -0.219 57.796 58.000 0.025 0.000 1.267 182 F CB 0.672 39.651 39.000 -0.036 0.000 1.178 182 F HN -0.105 nan 8.300 nan 0.000 0.585 183 E N 2.330 122.698 120.200 0.280 0.000 2.197 183 E HA 0.167 4.517 4.350 0.000 0.000 0.281 183 E C -0.616 176.051 176.600 0.113 0.000 0.995 183 E CA -0.389 56.104 56.400 0.155 0.000 0.808 183 E CB 1.308 31.073 29.700 0.108 0.000 1.093 183 E HN 0.575 nan 8.360 nan 0.000 0.394 184 E N 1.060 121.309 120.200 0.082 0.000 2.343 184 E HA 0.344 4.694 4.350 0.000 0.000 0.269 184 E C -0.617 175.984 176.600 0.002 0.000 1.047 184 E CA -0.561 55.854 56.400 0.025 0.000 0.874 184 E CB 1.640 31.365 29.700 0.042 0.000 1.033 184 E HN 0.082 nan 8.360 nan 0.000 0.409 185 V N 2.985 122.877 119.914 -0.035 0.000 2.482 185 V HA 0.222 4.342 4.120 0.000 0.000 0.295 185 V C -0.185 175.869 176.094 -0.066 0.000 1.026 185 V CA -0.848 61.429 62.300 -0.038 0.000 0.856 185 V CB 1.472 33.270 31.823 -0.041 0.000 1.001 185 V HN 0.557 nan 8.190 nan 0.000 0.424 186 R N 3.420 123.881 120.500 -0.065 0.000 2.449 186 R HA 0.468 4.808 4.340 0.000 0.000 0.296 186 R C -0.932 175.248 176.300 -0.200 0.000 1.047 186 R CA 0.304 56.325 56.100 -0.131 0.000 1.018 186 R CB 0.903 31.145 30.300 -0.097 0.000 0.962 186 R HN 0.511 nan 8.270 nan 0.000 0.428 187 V N 5.622 125.370 119.914 -0.275 0.000 2.540 187 V HA 0.281 4.401 4.120 0.000 0.000 0.302 187 V C 0.032 175.910 176.094 -0.360 0.000 1.035 187 V CA -0.451 61.705 62.300 -0.241 0.000 0.873 187 V CB 1.716 33.463 31.823 -0.127 0.000 0.992 187 V HN 0.943 nan 8.190 nan 0.000 0.428 188 H N 4.288 123.352 119.070 -0.010 0.000 2.681 188 H HA 0.271 4.827 4.556 0.000 0.000 0.268 188 H C 0.495 175.818 175.328 -0.009 0.000 0.967 188 H CA 0.542 56.586 56.048 -0.007 0.000 1.233 188 H CB 0.893 30.652 29.762 -0.005 0.000 1.445 188 H HN 0.784 nan 8.280 nan 0.000 0.494 189 N N -0.960 117.793 118.700 0.088 0.000 3.243 189 N HA 0.091 4.831 4.740 0.000 0.000 0.280 189 N C 0.435 175.955 175.510 0.017 0.000 1.545 189 N CA -0.509 52.569 53.050 0.046 0.000 0.854 189 N CB 1.898 40.416 38.487 0.051 0.000 1.612 189 N HN -0.282 nan 8.380 nan 0.000 0.577 190 V N 0.649 120.569 119.914 0.009 0.000 2.358 190 V HA -0.190 3.930 4.120 0.000 0.000 0.246 190 V C 1.476 177.570 176.094 -0.000 0.000 1.047 190 V CA 1.766 64.065 62.300 -0.002 0.000 1.035 190 V CB -0.743 31.078 31.823 -0.003 0.000 0.658 190 V HN 0.649 nan 8.190 nan 0.000 0.452 191 D N -0.020 120.384 120.400 0.007 0.000 2.309 191 D HA -0.145 4.495 4.640 0.000 0.000 0.212 191 D C 1.614 177.920 176.300 0.009 0.000 0.968 191 D CA 0.953 54.957 54.000 0.007 0.000 0.882 191 D CB -0.196 40.611 40.800 0.010 0.000 0.918 191 D HN 0.437 nan 8.370 nan 0.000 0.503 192 D N 0.188 120.597 120.400 0.014 0.000 2.312 192 D HA -0.018 4.622 4.640 0.000 0.000 0.211 192 D C 2.147 178.443 176.300 -0.007 0.000 0.964 192 D CA 0.109 54.117 54.000 0.014 0.000 0.877 192 D CB 0.117 40.931 40.800 0.024 0.000 0.924 192 D HN 0.291 nan 8.370 nan 0.000 0.515 193 L N 0.365 121.580 121.223 -0.014 0.000 2.313 193 L HA 0.022 4.362 4.340 0.000 0.000 0.214 193 L C 1.142 178.001 176.870 -0.018 0.000 1.119 193 L CA 0.284 55.109 54.840 -0.025 0.000 0.809 193 L CB -0.093 41.948 42.059 -0.029 0.000 0.933 193 L HN -0.096 nan 8.230 nan 0.000 0.449 194 E N 0.163 120.358 120.200 -0.010 0.000 2.376 194 E HA 0.179 4.529 4.350 0.000 0.000 0.266 194 E C 0.961 177.558 176.600 -0.004 0.000 1.009 194 E CA 0.693 57.089 56.400 -0.006 0.000 0.902 194 E CB 0.446 30.145 29.700 -0.002 0.000 0.972 194 E HN 0.286 nan 8.360 nan 0.000 0.439 195 G N 2.668 111.465 108.800 -0.004 0.000 2.176 195 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 195 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 195 G C 0.056 174.955 174.900 -0.001 0.000 0.979 195 G CA 0.100 45.199 45.100 -0.000 0.000 0.641 195 G HN 0.486 nan 8.290 nan 0.000 0.530 196 V N 1.369 121.278 119.914 -0.008 0.000 2.461 196 V HA 0.465 4.585 4.120 0.000 0.000 0.275 196 V C 0.217 176.307 176.094 -0.007 0.000 1.047 196 V CA -0.093 62.199 62.300 -0.012 0.000 0.955 196 V CB 1.711 33.516 31.823 -0.031 0.000 0.988 196 V HN 0.363 nan 8.190 nan 0.000 0.471 197 D N 4.074 124.478 120.400 0.007 0.000 2.411 197 D HA 0.273 4.913 4.640 0.000 0.000 0.225 197 D C 1.317 177.638 176.300 0.035 0.000 1.156 197 D CA 0.031 54.044 54.000 0.022 0.000 0.874 197 D CB 1.319 42.139 40.800 0.033 0.000 1.034 197 D HN 0.582 nan 8.370 nan 0.000 0.502 198 G N 3.222 112.033 108.800 0.018 0.000 2.564 198 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 198 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 198 G C 0.988 175.964 174.900 0.126 0.000 1.124 198 G CA 0.263 45.376 45.100 0.020 0.000 0.764 198 G HN 0.492 nan 8.290 nan 0.000 0.550 199 D N -0.802 119.678 120.400 0.134 0.000 2.301 199 D HA 0.026 4.666 4.640 0.000 0.000 0.206 199 D C 2.087 178.514 176.300 0.212 0.000 0.979 199 D CA 0.788 54.883 54.000 0.158 0.000 0.874 199 D CB 0.296 41.140 40.800 0.073 0.000 0.968 199 D HN 0.188 nan 8.370 nan 0.000 0.510 200 T N -0.023 114.654 114.554 0.204 0.000 2.990 200 T HA 0.112 4.462 4.350 0.000 0.000 0.249 200 T C 0.263 175.169 174.700 0.345 0.000 1.039 200 T CA 0.131 62.348 62.100 0.195 0.000 1.036 200 T CB 1.029 69.954 68.868 0.095 0.000 0.994 200 T HN 0.037 nan 8.240 nan 0.000 0.489 201 E N 0.309 120.678 120.200 0.281 0.000 2.336 201 E HA 0.749 5.099 4.350 0.000 0.000 0.267 201 E C -1.168 175.270 176.600 -0.271 0.000 0.906 201 E CA -0.964 55.512 56.400 0.126 0.000 0.781 201 E CB 2.323 32.042 29.700 0.031 0.000 1.261 201 E HN 0.181 nan 8.360 nan 0.000 0.436 202 A N 1.279 123.843 122.820 -0.427 0.000 2.401 202 A HA 0.629 4.949 4.320 0.000 0.000 0.310 202 A C -1.144 176.252 177.584 -0.313 0.000 1.075 202 A CA -0.644 50.996 52.037 -0.661 0.000 0.746 202 A CB 1.725 20.147 19.000 -0.963 0.000 1.277 202 A HN 0.353 nan 8.150 nan 0.000 0.425 203 V N 1.483 121.238 119.914 -0.266 0.000 2.612 203 V HA 0.670 4.790 4.120 0.000 0.000 0.301 203 V C 0.028 176.032 176.094 -0.151 0.000 1.046 203 V CA -0.664 61.533 62.300 -0.171 0.000 0.946 203 V CB 1.613 33.352 31.823 -0.140 0.000 1.003 203 V HN 0.912 nan 8.190 nan 0.000 0.459 204 R N 5.589 126.017 120.500 -0.120 0.000 2.388 204 R HA 0.527 4.867 4.340 0.000 0.000 0.314 204 R C -0.979 175.253 176.300 -0.114 0.000 0.959 204 R CA -0.575 55.466 56.100 -0.098 0.000 0.851 204 R CB 0.997 31.257 30.300 -0.066 0.000 1.168 204 R HN 0.722 nan 8.270 nan 0.000 0.472 205 I N 4.099 124.611 120.570 -0.097 0.000 2.471 205 I HA 0.150 4.320 4.170 0.000 0.000 0.286 205 I C 0.911 176.970 176.117 -0.096 0.000 1.079 205 I CA -0.225 61.012 61.300 -0.105 0.000 1.398 205 I CB 1.301 39.263 38.000 -0.064 0.000 1.403 205 I HN 0.700 nan 8.210 nan 0.000 0.530 206 A N 4.801 127.530 122.820 -0.152 0.000 2.561 206 A HA 0.063 4.383 4.320 0.000 0.000 0.234 206 A C 1.505 179.087 177.584 -0.003 0.000 1.055 206 A CA 0.357 52.347 52.037 -0.079 0.000 0.756 206 A CB 0.198 19.169 19.000 -0.048 0.000 0.986 206 A HN 0.943 nan 8.150 nan 0.000 0.505 207 S N 2.087 117.797 115.700 0.016 0.000 2.400 207 S HA -0.213 4.257 4.470 0.000 0.000 0.232 207 S C 1.583 176.202 174.600 0.033 0.000 1.025 207 S CA 1.597 59.810 58.200 0.023 0.000 0.993 207 S CB -0.359 62.856 63.200 0.025 0.000 0.808 207 S HN 0.757 nan 8.310 nan 0.000 0.478 208 K N 0.865 121.295 120.400 0.050 0.000 2.152 208 K HA 0.036 4.356 4.320 0.000 0.000 0.206 208 K C 0.219 176.846 176.600 0.047 0.000 1.048 208 K CA 0.712 57.029 56.287 0.051 0.000 0.933 208 K CB -0.552 31.988 32.500 0.066 0.000 0.721 208 K HN 0.270 nan 8.250 nan 0.000 0.447 209 V N 2.022 121.968 119.914 0.053 0.000 2.557 209 V HA -0.035 4.085 4.120 0.000 0.000 0.301 209 V C 1.052 177.161 176.094 0.025 0.000 1.026 209 V CA 0.083 62.407 62.300 0.041 0.000 1.137 209 V CB 0.523 32.366 31.823 0.033 0.000 0.917 209 V HN 0.308 nan 8.190 nan 0.000 0.484 210 G N 3.313 112.126 108.800 0.022 0.000 2.599 210 G HA2 0.430 4.390 3.960 0.000 0.000 0.264 210 G HA3 0.430 4.390 3.960 0.000 0.000 0.264 210 G C 1.054 175.961 174.900 0.012 0.000 1.200 210 G CA -0.024 45.086 45.100 0.016 0.000 0.896 210 G HN 1.014 nan 8.290 nan 0.000 0.536 211 A N 0.238 123.065 122.820 0.011 0.000 1.940 211 A HA -0.107 4.213 4.320 0.000 0.000 0.219 211 A C 2.334 179.921 177.584 0.005 0.000 1.176 211 A CA 1.926 53.968 52.037 0.009 0.000 0.631 211 A CB -0.458 18.549 19.000 0.011 0.000 0.814 211 A HN 0.695 nan 8.150 nan 0.000 0.446 212 R N -0.193 120.311 120.500 0.006 0.000 2.080 212 R HA -0.184 4.156 4.340 0.000 0.000 0.236 212 R C 2.258 178.559 176.300 0.002 0.000 1.137 212 R CA 2.102 58.204 56.100 0.003 0.000 0.943 212 R CB -0.285 30.018 30.300 0.004 0.000 0.846 212 R HN 0.514 nan 8.270 nan 0.000 0.431 213 K N -0.003 120.400 120.400 0.005 0.000 2.217 213 K HA -0.073 4.247 4.320 0.000 0.000 0.202 213 K C 2.181 178.780 176.600 -0.001 0.000 1.051 213 K CA 0.854 57.143 56.287 0.004 0.000 0.952 213 K CB 0.110 32.617 32.500 0.011 0.000 0.736 213 K HN 0.142 nan 8.250 nan 0.000 0.453 214 R N 0.487 120.987 120.500 -0.001 0.000 2.092 214 R HA -0.141 4.199 4.340 0.000 0.000 0.231 214 R C 2.196 178.487 176.300 -0.015 0.000 1.119 214 R CA 1.641 57.736 56.100 -0.009 0.000 0.970 214 R CB -0.093 30.204 30.300 -0.005 0.000 0.864 214 R HN 0.352 nan 8.270 nan 0.000 0.440 215 E N 0.856 121.049 120.200 -0.011 0.000 2.058 215 E HA -0.232 4.118 4.350 0.000 0.000 0.194 215 E C 1.958 178.547 176.600 -0.018 0.000 0.997 215 E CA 1.322 57.713 56.400 -0.015 0.000 0.801 215 E CB 0.129 29.823 29.700 -0.010 0.000 0.746 215 E HN 0.241 nan 8.360 nan 0.000 0.450 216 R N 0.144 120.636 120.500 -0.013 0.000 2.073 216 R HA -0.107 4.233 4.340 0.000 0.000 0.234 216 R C 2.571 178.860 176.300 -0.019 0.000 1.134 216 R CA 1.640 57.732 56.100 -0.014 0.000 0.952 216 R CB -0.369 29.926 30.300 -0.009 0.000 0.850 216 R HN 0.301 nan 8.270 nan 0.000 0.433 217 I N 0.903 121.462 120.570 -0.020 0.000 2.163 217 I HA -0.281 3.889 4.170 0.000 0.000 0.243 217 I C 2.164 178.258 176.117 -0.038 0.000 1.085 217 I CA 1.508 62.792 61.300 -0.027 0.000 1.347 217 I CB -0.327 37.657 38.000 -0.027 0.000 1.044 217 I HN 0.260 nan 8.210 nan 0.000 0.408 218 E N 0.683 120.859 120.200 -0.040 0.000 2.077 218 E HA -0.274 4.076 4.350 0.000 0.000 0.193 218 E C 2.053 178.624 176.600 -0.050 0.000 0.989 218 E CA 1.669 58.038 56.400 -0.052 0.000 0.800 218 E CB -0.105 29.563 29.700 -0.054 0.000 0.746 218 E HN 0.651 nan 8.360 nan 0.000 0.452 219 E N 0.853 121.030 120.200 -0.039 0.000 2.107 219 E HA -0.208 4.142 4.350 0.000 0.000 0.191 219 E C 1.883 178.464 176.600 -0.033 0.000 0.982 219 E CA 1.048 57.426 56.400 -0.035 0.000 0.809 219 E CB -0.062 29.622 29.700 -0.028 0.000 0.756 219 E HN 0.049 nan 8.360 nan 0.000 0.459 220 E N 0.964 121.145 120.200 -0.031 0.000 2.152 220 E HA -0.049 4.301 4.350 0.000 0.000 0.192 220 E C 1.896 178.476 176.600 -0.035 0.000 0.983 220 E CA 1.292 57.675 56.400 -0.028 0.000 0.818 220 E CB -0.141 29.544 29.700 -0.024 0.000 0.758 220 E HN 0.417 nan 8.360 nan 0.000 0.467 221 A N 0.502 123.295 122.820 -0.045 0.000 1.897 221 A HA -0.166 4.154 4.320 0.000 0.000 0.215 221 A C 2.121 179.671 177.584 -0.057 0.000 1.181 221 A CA 1.534 53.538 52.037 -0.056 0.000 0.620 221 A CB -0.548 18.408 19.000 -0.073 0.000 0.821 221 A HN 0.374 nan 8.150 nan 0.000 0.443 222 E N 0.010 120.178 120.200 -0.054 0.000 2.110 222 E HA -0.227 4.123 4.350 0.000 0.000 0.193 222 E C 1.059 177.637 176.600 -0.036 0.000 0.988 222 E CA 1.404 57.774 56.400 -0.049 0.000 0.804 222 E CB -0.161 29.509 29.700 -0.049 0.000 0.745 222 E HN 0.522 nan 8.360 nan 0.000 0.458 223 D N -0.137 120.244 120.400 -0.032 0.000 2.269 223 D HA -0.072 4.568 4.640 0.000 0.000 0.208 223 D C 1.154 177.441 176.300 -0.021 0.000 0.963 223 D CA 1.070 55.056 54.000 -0.023 0.000 0.864 223 D CB 0.177 40.965 40.800 -0.020 0.000 0.936 223 D HN 0.286 nan 8.370 nan 0.000 0.505 224 A N -0.099 122.705 122.820 -0.026 0.000 2.379 224 A HA 0.436 4.756 4.320 0.000 0.000 0.236 224 A C 1.486 179.056 177.584 -0.024 0.000 1.272 224 A CA 0.608 52.631 52.037 -0.023 0.000 0.886 224 A CB -0.125 18.859 19.000 -0.026 0.000 0.962 224 A HN 0.149 nan 8.150 nan 0.000 0.504 225 G N -0.059 108.725 108.800 -0.026 0.000 2.273 225 G HA2 -0.234 3.726 3.960 0.000 0.000 0.280 225 G HA3 -0.234 3.726 3.960 0.000 0.000 0.280 225 G C -0.089 174.788 174.900 -0.037 0.000 1.047 225 G CA 0.618 45.705 45.100 -0.021 0.000 0.869 225 G HN 0.562 nan 8.290 nan 0.000 0.502 226 I N -0.241 120.288 120.570 -0.068 0.000 2.406 226 I HA 0.386 4.556 4.170 0.000 0.000 0.290 226 I C 0.751 176.771 176.117 -0.162 0.000 0.999 226 I CA -1.045 60.182 61.300 -0.121 0.000 1.124 226 I CB 1.626 39.558 38.000 -0.115 0.000 1.289 226 I HN 0.197 nan 8.210 nan 0.000 0.441 227 R N 5.303 125.650 120.500 -0.256 0.000 2.490 227 R HA 0.464 4.804 4.340 0.000 0.000 0.280 227 R C -1.258 174.882 176.300 -0.268 0.000 1.077 227 R CA -0.330 55.615 56.100 -0.259 0.000 1.065 227 R CB 1.162 31.264 30.300 -0.331 0.000 1.003 227 R HN 0.456 nan 8.270 nan 0.000 0.470 228 V N 7.233 127.032 119.914 -0.191 0.000 2.350 228 V HA 0.095 4.215 4.120 0.000 0.000 0.276 228 V C 1.359 177.361 176.094 -0.152 0.000 1.028 228 V CA -0.371 61.832 62.300 -0.163 0.000 0.860 228 V CB 1.428 33.180 31.823 -0.118 0.000 0.990 228 V HN 0.878 nan 8.190 nan 0.000 0.453 229 L N 3.679 124.800 121.223 -0.170 0.000 2.083 229 L HA -0.069 4.271 4.340 0.000 0.000 0.209 229 L C 1.207 178.053 176.870 -0.041 0.000 1.083 229 L CA 1.136 55.892 54.840 -0.140 0.000 0.752 229 L CB -0.170 41.788 42.059 -0.169 0.000 0.899 229 L HN 0.876 nan 8.230 nan 0.000 0.433 230 N N -0.069 118.613 118.700 -0.031 0.000 2.976 230 N HA 0.251 4.991 4.740 0.000 0.000 0.255 230 N C -2.736 172.778 175.510 0.006 0.000 1.312 230 N CA -1.549 51.511 53.050 0.017 0.000 0.897 230 N CB 0.239 38.737 38.487 0.018 0.000 1.184 230 N HN 0.059 nan 8.380 nan 0.000 0.497 231 P HA 0.180 nan 4.420 nan 0.000 0.276 231 P C -0.376 176.900 177.300 -0.040 0.000 1.252 231 P CA -0.024 63.030 63.100 -0.076 0.000 0.802 231 P CB 0.991 32.583 31.700 -0.180 0.000 1.035 232 T N 1.573 116.077 114.554 -0.084 0.000 2.845 232 T HA 0.287 4.637 4.350 0.000 0.000 0.288 232 T C -0.521 174.112 174.700 -0.111 0.000 0.980 232 T CA 0.238 62.332 62.100 -0.010 0.000 1.071 232 T CB -0.106 68.755 68.868 -0.011 0.000 0.941 232 T HN 0.170 nan 8.240 nan 0.000 0.487 233 Y N 2.194 122.491 120.300 -0.004 0.000 2.385 233 Y HA 0.469 5.019 4.550 0.000 0.000 0.341 233 Y C 0.214 176.113 175.900 -0.002 0.000 0.965 233 Y CA -0.658 57.441 58.100 -0.003 0.000 1.180 233 Y CB 0.664 39.124 38.460 -0.000 0.000 1.139 233 Y HN 0.299 nan 8.280 nan 0.000 0.502 234 V N 3.266 123.215 119.914 0.059 0.000 2.732 234 V HA 0.359 4.479 4.120 0.000 0.000 0.310 234 V C -0.571 175.552 176.094 0.049 0.000 1.053 234 V CA -1.313 61.012 62.300 0.043 0.000 0.957 234 V CB 1.908 33.733 31.823 0.003 0.000 1.018 234 V HN 0.552 nan 8.190 nan 0.000 0.452 235 E N 2.247 122.471 120.200 0.040 0.000 2.180 235 E HA 0.509 4.859 4.350 0.000 0.000 0.283 235 E C -0.515 176.098 176.600 0.022 0.000 1.061 235 E CA -0.065 56.356 56.400 0.035 0.000 0.861 235 E CB 1.008 30.726 29.700 0.029 0.000 1.056 235 E HN 0.368 nan 8.360 nan 0.000 0.407 236 V N 0.000 119.926 119.914 0.021 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.307 62.300 0.012 0.000 1.235 236 V CB 0.000 31.826 31.823 0.005 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556