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 3ccs_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 0.018 0.000 1.109 95 T CA 0.000 62.108 62.100 0.013 0.000 1.349 95 T CB 0.000 68.874 68.868 0.011 0.000 0.612 96 E N 1.624 121.837 120.200 0.022 0.000 2.281 96 E HA 0.752 5.102 4.350 0.000 0.000 0.257 96 E C -0.970 175.657 176.600 0.044 0.000 0.971 96 E CA -1.028 55.391 56.400 0.031 0.000 0.839 96 E CB 1.530 31.248 29.700 0.030 0.000 1.238 96 E HN 0.229 nan 8.360 nan 0.000 0.412 97 L N 1.042 122.306 121.223 0.068 0.000 2.350 97 L HA 0.308 4.648 4.340 0.000 0.000 0.275 97 L C 0.010 176.948 176.870 0.114 0.000 1.099 97 L CA -0.302 54.606 54.840 0.113 0.000 0.808 97 L CB 0.915 43.078 42.059 0.173 0.000 1.149 97 L HN 0.528 nan 8.230 nan 0.000 0.442 98 Q N 2.080 121.917 119.800 0.061 0.000 2.309 98 Q HA 0.534 4.874 4.340 0.000 0.000 0.273 98 Q C -1.137 174.693 176.000 -0.284 0.000 1.040 98 Q CA -0.792 54.980 55.803 -0.053 0.000 0.834 98 Q CB 2.706 31.416 28.738 -0.046 0.000 1.345 98 Q HN 0.730 nan 8.270 nan 0.000 0.414 99 A N 2.355 124.849 122.820 -0.545 0.000 2.363 99 A HA 0.466 4.786 4.320 0.000 0.000 0.270 99 A C -0.081 177.277 177.584 -0.377 0.000 1.121 99 A CA -0.351 51.184 52.037 -0.837 0.000 0.800 99 A CB 0.426 18.800 19.000 -1.043 0.000 1.052 99 A HN 0.633 nan 8.150 nan 0.000 0.493 100 R N 0.947 121.270 120.500 -0.295 0.000 2.641 100 R HA 0.476 4.816 4.340 0.000 0.000 0.269 100 R C 0.903 177.117 176.300 -0.143 0.000 1.074 100 R CA 1.073 57.075 56.100 -0.164 0.000 1.133 100 R CB 0.403 30.634 30.300 -0.116 0.000 1.029 100 R HN 1.560 nan 8.270 nan 0.000 0.488 101 G N 0.839 109.579 108.800 -0.101 0.000 2.698 101 G HA2 -0.236 3.724 3.960 0.000 0.000 0.225 101 G HA3 -0.236 3.724 3.960 0.000 0.000 0.225 101 G C -0.442 174.414 174.900 -0.074 0.000 1.345 101 G CA -0.883 44.166 45.100 -0.085 0.000 0.871 101 G HN 0.484 nan 8.290 nan 0.000 0.540 102 L N 1.402 122.588 121.223 -0.062 0.000 2.598 102 L HA 0.265 4.605 4.340 0.000 0.000 0.241 102 L C 2.066 178.917 176.870 -0.032 0.000 1.244 102 L CA 0.052 54.869 54.840 -0.038 0.000 1.198 102 L CB -0.278 41.767 42.059 -0.023 0.000 1.448 102 L HN 0.687 nan 8.230 nan 0.000 0.406 103 T N -0.542 113.989 114.554 -0.039 0.000 2.699 103 T HA -0.153 4.197 4.350 0.000 0.000 0.268 103 T C 1.587 176.300 174.700 0.022 0.000 1.036 103 T CA 1.471 63.559 62.100 -0.020 0.000 1.147 103 T CB 0.005 68.857 68.868 -0.026 0.000 0.862 103 T HN 0.456 nan 8.240 nan 0.000 0.446 104 E N 0.957 121.171 120.200 0.024 0.000 2.482 104 E HA 0.086 4.436 4.350 0.000 0.000 0.196 104 E C 0.810 177.450 176.600 0.066 0.000 1.047 104 E CA 0.114 56.540 56.400 0.042 0.000 0.869 104 E CB -0.098 29.618 29.700 0.026 0.000 0.836 104 E HN 0.486 nan 8.360 nan 0.000 0.520 105 K N 1.340 121.793 120.400 0.089 0.000 2.448 105 K HA 0.036 4.356 4.320 0.000 0.000 0.278 105 K C -0.459 176.290 176.600 0.249 0.000 1.009 105 K CA 0.570 56.949 56.287 0.153 0.000 0.995 105 K CB 0.515 33.115 32.500 0.167 0.000 0.917 105 K HN -0.223 nan 8.250 nan 0.000 0.481 106 T N 6.170 120.787 114.554 0.105 0.000 2.863 106 T HA 0.413 4.763 4.350 0.000 0.000 0.285 106 T C -2.537 171.950 174.700 -0.355 0.000 1.009 106 T CA -1.333 60.693 62.100 -0.125 0.000 0.989 106 T CB 1.705 70.517 68.868 -0.094 0.000 1.004 106 T HN 0.578 nan 8.240 nan 0.000 0.455 107 P HA 0.273 nan 4.420 nan 0.000 0.277 107 P C -1.241 175.865 177.300 -0.323 0.000 1.240 107 P CA -0.537 62.115 63.100 -0.747 0.000 0.798 107 P CB 0.757 31.785 31.700 -1.120 0.000 0.979 108 D N 2.583 122.876 120.400 -0.180 0.000 2.317 108 D HA 0.306 4.946 4.640 0.000 0.000 0.234 108 D C -0.582 175.662 176.300 -0.094 0.000 1.112 108 D CA -0.325 53.610 54.000 -0.107 0.000 0.840 108 D CB 0.854 41.620 40.800 -0.058 0.000 1.078 108 D HN 0.249 nan 8.370 nan 0.000 0.486 109 L N 1.665 122.835 121.223 -0.088 0.000 2.365 109 L HA 0.286 4.626 4.340 0.000 0.000 0.273 109 L C 0.760 177.604 176.870 -0.044 0.000 1.000 109 L CA -1.060 53.740 54.840 -0.066 0.000 0.819 109 L CB 2.047 44.061 42.059 -0.075 0.000 1.284 109 L HN 0.483 nan 8.230 nan 0.000 0.418 110 S N -0.123 115.559 115.700 -0.031 0.000 2.568 110 S HA 0.001 4.471 4.470 0.000 0.000 0.282 110 S C 0.697 175.284 174.600 -0.022 0.000 1.338 110 S CA -0.618 57.569 58.200 -0.022 0.000 1.045 110 S CB 0.732 63.923 63.200 -0.015 0.000 0.873 110 S HN 0.643 nan 8.310 nan 0.000 0.516 111 D N 1.315 121.703 120.400 -0.019 0.000 2.170 111 D HA -0.200 4.440 4.640 0.000 0.000 0.193 111 D C 1.653 177.944 176.300 -0.015 0.000 1.004 111 D CA 1.998 55.987 54.000 -0.017 0.000 0.860 111 D CB -0.219 40.572 40.800 -0.014 0.000 0.931 111 D HN 0.840 nan 8.370 nan 0.000 0.448 112 E N 0.789 120.982 120.200 -0.012 0.000 2.106 112 E HA -0.135 4.215 4.350 0.000 0.000 0.192 112 E C 1.352 177.947 176.600 -0.008 0.000 0.984 112 E CA 1.117 57.512 56.400 -0.009 0.000 0.806 112 E CB 0.005 29.702 29.700 -0.006 0.000 0.750 112 E HN 0.116 nan 8.360 nan 0.000 0.458 113 D N -0.540 119.853 120.400 -0.012 0.000 2.123 113 D HA 0.000 4.640 4.640 0.000 0.000 0.200 113 D C 1.656 177.947 176.300 -0.016 0.000 0.976 113 D CA 1.444 55.438 54.000 -0.011 0.000 0.831 113 D CB -0.378 40.414 40.800 -0.014 0.000 0.974 113 D HN 0.280 nan 8.370 nan 0.000 0.469 114 A N 0.521 123.326 122.820 -0.025 0.000 2.067 114 A HA -0.141 4.179 4.320 0.000 0.000 0.219 114 A C 2.093 179.665 177.584 -0.020 0.000 1.158 114 A CA 1.089 53.107 52.037 -0.031 0.000 0.661 114 A CB -0.346 18.630 19.000 -0.039 0.000 0.801 114 A HN 0.093 nan 8.150 nan 0.000 0.452 115 R N -0.239 120.253 120.500 -0.013 0.000 2.052 115 R HA 0.041 4.381 4.340 0.000 0.000 0.226 115 R C 1.893 178.194 176.300 0.002 0.000 1.145 115 R CA 1.242 57.338 56.100 -0.006 0.000 0.952 115 R CB -0.407 29.890 30.300 -0.005 0.000 0.847 115 R HN 0.472 nan 8.270 nan 0.000 0.431 116 L N 1.237 122.462 121.223 0.003 0.000 2.079 116 L HA -0.205 4.135 4.340 0.000 0.000 0.210 116 L C 2.572 179.452 176.870 0.018 0.000 1.081 116 L CA 0.672 55.518 54.840 0.010 0.000 0.752 116 L CB -0.478 41.585 42.059 0.008 0.000 0.896 116 L HN 0.296 nan 8.230 nan 0.000 0.433 117 L N -0.474 120.756 121.223 0.012 0.000 2.017 117 L HA -0.189 4.151 4.340 0.000 0.000 0.208 117 L C 2.447 179.339 176.870 0.035 0.000 1.073 117 L CA 2.076 56.928 54.840 0.019 0.000 0.745 117 L CB -0.764 41.294 42.059 -0.001 0.000 0.894 117 L HN 0.084 nan 8.230 nan 0.000 0.432 118 T N -0.800 113.765 114.554 0.019 0.000 2.759 118 T HA -0.261 4.089 4.350 0.000 0.000 0.269 118 T C 1.756 176.504 174.700 0.081 0.000 1.042 118 T CA 1.693 63.814 62.100 0.036 0.000 1.140 118 T CB -0.160 68.713 68.868 0.009 0.000 0.864 118 T HN 0.531 nan 8.240 nan 0.000 0.455 119 Q N 0.712 120.543 119.800 0.051 0.000 2.050 119 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 119 Q C 2.481 178.513 176.000 0.053 0.000 0.980 119 Q CA 1.262 57.092 55.803 0.044 0.000 0.840 119 Q CB -0.067 28.686 28.738 0.024 0.000 0.898 119 Q HN 0.394 nan 8.270 nan 0.000 0.424 120 R N -0.329 120.207 120.500 0.061 0.000 2.080 120 R HA -0.226 4.114 4.340 0.000 0.000 0.236 120 R C 2.474 178.818 176.300 0.074 0.000 1.137 120 R CA 1.837 57.974 56.100 0.061 0.000 0.943 120 R CB -0.636 29.701 30.300 0.062 0.000 0.846 120 R HN 0.501 nan 8.270 nan 0.000 0.431 121 H N 0.193 119.264 119.070 0.002 0.000 2.541 121 H HA -0.106 4.450 4.556 0.000 0.000 0.289 121 H C 1.845 177.173 175.328 -0.001 0.000 1.054 121 H CA 1.462 57.509 56.048 -0.001 0.000 1.250 121 H CB 0.165 29.925 29.762 -0.004 0.000 1.369 121 H HN 0.229 nan 8.280 nan 0.000 0.578 122 R N -0.184 120.323 120.500 0.012 0.000 2.087 122 R HA -0.002 4.338 4.340 0.000 0.000 0.213 122 R C 2.356 178.627 176.300 -0.049 0.000 1.137 122 R CA 0.863 56.946 56.100 -0.028 0.000 1.022 122 R CB 0.076 30.400 30.300 0.040 0.000 0.920 122 R HN 0.125 nan 8.270 nan 0.000 0.451 123 V N 1.056 120.961 119.914 -0.015 0.000 2.295 123 V HA -0.051 4.069 4.120 0.000 0.000 0.246 123 V C 1.615 177.701 176.094 -0.014 0.000 1.049 123 V CA 1.588 63.883 62.300 -0.009 0.000 1.024 123 V CB -1.201 30.626 31.823 0.008 0.000 0.648 123 V HN 0.781 nan 8.190 nan 0.000 0.447 124 G N 1.122 109.912 108.800 -0.017 0.000 2.575 124 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 124 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 124 G C -0.169 174.748 174.900 0.028 0.000 1.264 124 G CA 0.554 45.642 45.100 -0.020 0.000 0.935 124 G HN 0.976 nan 8.290 nan 0.000 0.568 125 K N -1.051 119.352 120.400 0.006 0.000 2.642 125 K HA 0.621 4.941 4.320 0.000 0.000 0.290 125 K C -3.069 173.442 176.600 -0.148 0.000 1.006 125 K CA -1.199 55.098 56.287 0.017 0.000 0.869 125 K CB 1.525 34.095 32.500 0.117 0.000 1.499 125 K HN 0.674 nan 8.250 nan 0.000 0.403 126 P HA 0.084 nan 4.420 nan 0.000 0.272 126 P C 0.054 177.016 177.300 -0.564 0.000 1.230 126 P CA -0.270 62.473 63.100 -0.596 0.000 0.788 126 P CB 0.833 31.933 31.700 -1.000 0.000 0.949 127 Q N 0.013 119.605 119.800 -0.346 0.000 2.181 127 Q HA -0.118 4.223 4.340 0.000 0.000 0.205 127 Q C 0.154 176.115 176.000 -0.065 0.000 0.980 127 Q CA 0.826 56.534 55.803 -0.158 0.000 0.862 127 Q CB -0.455 28.235 28.738 -0.080 0.000 0.905 127 Q HN 0.489 nan 8.270 nan 0.000 0.429 128 F N 0.807 120.672 119.950 -0.141 0.000 3.067 128 F HA -0.231 4.296 4.527 0.000 0.000 0.279 128 F C 0.016 175.886 175.800 0.117 0.000 0.945 128 F CA -0.454 57.420 58.000 -0.211 0.000 0.948 128 F CB -1.345 37.373 39.000 -0.469 0.000 0.898 128 F HN 0.151 nan 8.300 nan 0.000 0.746 129 N N 0.828 119.719 118.700 0.319 0.000 2.463 129 N HA 0.290 5.030 4.740 0.000 0.000 0.270 129 N C 0.359 176.141 175.510 0.453 0.000 1.205 129 N CA -0.653 52.541 53.050 0.241 0.000 0.974 129 N CB 0.667 39.088 38.487 -0.110 0.000 1.197 129 N HN 0.282 nan 8.380 nan 0.000 0.504 130 R N 0.946 121.586 120.500 0.234 0.000 2.590 130 R HA -0.020 4.320 4.340 0.000 0.000 0.274 130 R C 0.195 176.603 176.300 0.180 0.000 1.061 130 R CA -0.309 55.824 56.100 0.056 0.000 1.081 130 R CB 0.437 30.712 30.300 -0.042 0.000 0.984 130 R HN 0.597 nan 8.270 nan 0.000 0.448 131 Q N 3.161 122.975 119.800 0.025 0.000 2.315 131 Q HA -0.099 4.241 4.340 0.000 0.000 0.289 131 Q C -0.726 175.304 176.000 0.052 0.000 1.044 131 Q CA 0.133 55.983 55.803 0.079 0.000 0.920 131 Q CB 0.524 29.265 28.738 0.005 0.000 1.214 131 Q HN 0.670 nan 8.270 nan 0.000 0.392 132 D N 0.820 121.246 120.400 0.042 0.000 3.059 132 D HA -0.261 4.379 4.640 0.000 0.000 0.220 132 D C 0.915 177.080 176.300 -0.224 0.000 1.169 132 D CA 1.530 55.408 54.000 -0.203 0.000 0.902 132 D CB -1.442 39.258 40.800 -0.167 0.000 1.116 132 D HN 0.972 nan 8.370 nan 0.000 0.417 133 H N 0.028 119.115 119.070 0.029 0.000 2.456 133 H HA -0.151 4.405 4.556 0.000 0.000 0.296 133 H C 1.687 177.036 175.328 0.034 0.000 1.079 133 H CA 1.898 57.965 56.048 0.032 0.000 1.322 133 H CB -0.530 29.281 29.762 0.082 0.000 1.388 133 H HN 0.640 nan 8.280 nan 0.000 0.538 134 H N -0.168 118.485 119.070 -0.695 0.000 2.548 134 H HA 0.269 4.825 4.556 0.000 0.000 0.265 134 H C 1.595 176.815 175.328 -0.180 0.000 0.969 134 H CA -0.010 55.784 56.048 -0.423 0.000 1.155 134 H CB 0.164 29.627 29.762 -0.499 0.000 1.394 134 H HN 0.231 nan 8.280 nan 0.000 0.570 135 K N -0.385 119.667 120.400 -0.579 0.000 2.352 135 K HA 0.130 4.450 4.320 0.000 0.000 0.194 135 K C -0.109 176.383 176.600 -0.180 0.000 1.038 135 K CA 0.167 56.226 56.287 -0.380 0.000 1.023 135 K CB 0.588 32.830 32.500 -0.430 0.000 0.840 135 K HN -0.039 nan 8.250 nan 0.000 0.519 136 K N 0.760 121.079 120.400 -0.134 0.000 2.565 136 K HA 0.200 4.520 4.320 0.000 0.000 0.249 136 K C -0.179 176.404 176.600 -0.029 0.000 0.958 136 K CA -0.226 56.020 56.287 -0.069 0.000 0.806 136 K CB 1.335 33.796 32.500 -0.065 0.000 1.194 136 K HN -0.253 nan 8.250 nan 0.000 0.434 137 K N 1.670 122.062 120.400 -0.014 0.000 2.281 137 K HA -0.176 4.144 4.320 0.000 0.000 0.203 137 K C 1.280 177.887 176.600 0.011 0.000 1.046 137 K CA 1.484 57.775 56.287 0.008 0.000 0.938 137 K CB 0.124 32.627 32.500 0.006 0.000 0.737 137 K HN 0.502 nan 8.250 nan 0.000 0.458 138 R N 0.077 120.577 120.500 -0.001 0.000 2.240 138 R HA 0.049 4.389 4.340 0.000 0.000 0.203 138 R C 0.257 176.558 176.300 0.003 0.000 1.011 138 R CA 0.287 56.387 56.100 -0.001 0.000 1.007 138 R CB 0.062 30.357 30.300 -0.009 0.000 0.911 138 R HN -0.178 nan 8.270 nan 0.000 0.468 139 V N 3.210 123.128 119.914 0.007 0.000 2.348 139 V HA 0.148 4.268 4.120 0.000 0.000 0.270 139 V C 0.262 176.391 176.094 0.058 0.000 1.037 139 V CA -0.619 61.691 62.300 0.016 0.000 0.872 139 V CB 1.168 32.992 31.823 0.002 0.000 1.002 139 V HN 0.467 nan 8.190 nan 0.000 0.464 140 S N 3.011 118.737 115.700 0.042 0.000 2.603 140 S HA 0.071 4.541 4.470 0.000 0.000 0.268 140 S C 1.403 176.031 174.600 0.046 0.000 1.317 140 S CA 0.406 58.634 58.200 0.046 0.000 1.012 140 S CB 1.285 64.496 63.200 0.018 0.000 0.926 140 S HN 0.745 nan 8.310 nan 0.000 0.539 141 T N 1.102 115.644 114.554 -0.020 0.000 2.915 141 T HA -0.029 4.321 4.350 0.000 0.000 0.269 141 T C 1.025 175.669 174.700 -0.094 0.000 1.071 141 T CA 1.208 63.181 62.100 -0.212 0.000 1.132 141 T CB -0.638 68.073 68.868 -0.262 0.000 0.878 141 T HN 0.717 nan 8.240 nan 0.000 0.479 142 S N 1.516 117.207 115.700 -0.014 0.000 2.563 142 S HA 0.039 4.509 4.470 0.000 0.000 0.294 142 S C -0.217 174.433 174.600 0.084 0.000 1.279 142 S CA -0.696 57.531 58.200 0.044 0.000 1.069 142 S CB -0.177 63.042 63.200 0.031 0.000 0.828 142 S HN 0.515 nan 8.310 nan 0.000 0.497 143 W N 6.619 127.907 121.300 -0.020 0.000 2.264 143 W HA 0.194 4.854 4.660 0.000 0.000 0.331 143 W C -0.250 176.264 176.519 -0.008 0.000 1.364 143 W CA -0.213 57.129 57.345 -0.005 0.000 1.253 143 W CB 0.341 29.790 29.460 -0.017 0.000 1.215 143 W HN 0.570 nan 8.180 nan 0.000 0.561 144 R N 4.844 124.775 120.500 -0.949 0.000 2.673 144 R HA 0.162 4.503 4.340 0.000 0.000 0.281 144 R C -0.654 174.997 176.300 -1.082 0.000 0.991 144 R CA -1.144 54.525 56.100 -0.719 0.000 0.896 144 R CB 2.063 32.142 30.300 -0.368 0.000 1.201 144 R HN 0.525 nan 8.270 nan 0.000 0.457 145 K N 4.194 124.274 120.400 -0.534 0.000 2.412 145 K HA 0.117 4.437 4.320 0.000 0.000 0.284 145 K C -1.877 174.569 176.600 -0.257 0.000 1.046 145 K CA -1.037 55.081 56.287 -0.282 0.000 0.999 145 K CB 0.473 32.963 32.500 -0.017 0.000 0.941 145 K HN 0.200 nan 8.250 nan 0.000 0.474 146 P HA 0.024 nan 4.420 nan 0.000 0.269 146 P C -0.602 176.665 177.300 -0.055 0.000 1.252 146 P CA -0.001 63.019 63.100 -0.134 0.000 0.780 146 P CB 0.767 32.427 31.700 -0.067 0.000 0.829 147 R N 2.089 122.554 120.500 -0.059 0.000 2.308 147 R HA 0.125 4.465 4.340 0.000 0.000 0.202 147 R C 1.309 177.597 176.300 -0.019 0.000 0.898 147 R CA -0.029 56.052 56.100 -0.031 0.000 1.046 147 R CB -0.054 30.224 30.300 -0.037 0.000 1.026 147 R HN 0.485 nan 8.270 nan 0.000 0.512 148 G N 1.851 110.637 108.800 -0.023 0.000 2.305 148 G HA2 -0.092 3.868 3.960 0.000 0.000 0.243 148 G HA3 -0.092 3.868 3.960 0.000 0.000 0.243 148 G C 0.756 175.654 174.900 -0.003 0.000 1.288 148 G CA -0.285 44.806 45.100 -0.015 0.000 0.901 148 G HN 0.117 nan 8.290 nan 0.000 0.516 149 Q N 1.449 121.248 119.800 -0.002 0.000 2.291 149 Q HA -0.047 4.293 4.340 0.000 0.000 0.206 149 Q C 2.011 178.014 176.000 0.006 0.000 0.976 149 Q CA 1.014 56.819 55.803 0.003 0.000 0.875 149 Q CB 0.065 28.804 28.738 0.002 0.000 0.927 149 Q HN 0.712 nan 8.270 nan 0.000 0.450 150 L N -0.519 120.706 121.223 0.004 0.000 2.858 150 L HA 0.208 4.548 4.340 0.000 0.000 0.251 150 L C 0.722 177.597 176.870 0.009 0.000 1.149 150 L CA -0.381 54.463 54.840 0.006 0.000 0.955 150 L CB 0.636 42.697 42.059 0.003 0.000 1.289 150 L HN -0.148 nan 8.230 nan 0.000 0.542 151 S N 1.047 116.752 115.700 0.007 0.000 2.673 151 S HA -0.041 4.429 4.470 0.000 0.000 0.308 151 S C 1.469 176.083 174.600 0.024 0.000 1.246 151 S CA -0.206 58.000 58.200 0.010 0.000 1.077 151 S CB 0.437 63.640 63.200 0.005 0.000 0.814 151 S HN 0.155 nan 8.310 nan 0.000 0.503 152 K N 4.230 124.646 120.400 0.025 0.000 2.057 152 K HA -0.159 4.161 4.320 0.000 0.000 0.207 152 K C 2.103 178.735 176.600 0.053 0.000 1.049 152 K CA 1.610 57.919 56.287 0.035 0.000 0.931 152 K CB -0.572 31.948 32.500 0.033 0.000 0.714 152 K HN 0.852 nan 8.250 nan 0.000 0.440 153 Q N 0.964 120.801 119.800 0.063 0.000 2.046 153 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 153 Q C 2.312 178.375 176.000 0.105 0.000 0.975 153 Q CA 1.188 57.049 55.803 0.097 0.000 0.836 153 Q CB -0.006 28.802 28.738 0.117 0.000 0.896 153 Q HN 0.160 nan 8.270 nan 0.000 0.428 154 R N 0.248 120.796 120.500 0.080 0.000 2.127 154 R HA -0.142 4.198 4.340 0.000 0.000 0.238 154 R C 1.873 178.218 176.300 0.074 0.000 1.134 154 R CA 1.535 57.683 56.100 0.080 0.000 0.975 154 R CB -0.004 30.325 30.300 0.048 0.000 0.865 154 R HN 0.229 nan 8.270 nan 0.000 0.447 155 R N -1.286 119.250 120.500 0.060 0.000 2.307 155 R HA 0.030 4.370 4.340 0.000 0.000 0.199 155 R C 1.195 177.531 176.300 0.059 0.000 1.000 155 R CA 0.624 56.755 56.100 0.052 0.000 1.023 155 R CB 0.278 30.601 30.300 0.039 0.000 0.908 155 R HN 0.546 nan 8.270 nan 0.000 0.473 156 G N 0.927 109.772 108.800 0.075 0.000 2.175 156 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 156 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 156 G C 0.300 175.239 174.900 0.066 0.000 0.982 156 G CA -0.330 44.818 45.100 0.078 0.000 0.641 156 G HN 0.238 nan 8.290 nan 0.000 0.527 157 I N 1.649 122.253 120.570 0.056 0.000 2.906 157 I HA -0.025 4.145 4.170 0.000 0.000 0.301 157 I C 1.296 177.442 176.117 0.047 0.000 1.221 157 I CA 0.564 61.891 61.300 0.046 0.000 1.435 157 I CB 0.510 38.533 38.000 0.039 0.000 1.345 157 I HN 0.131 nan 8.210 nan 0.000 0.558 158 K N 5.739 126.163 120.400 0.039 0.000 2.447 158 K HA 0.129 4.449 4.320 0.000 0.000 0.281 158 K C 0.945 177.563 176.600 0.030 0.000 1.031 158 K CA 0.972 57.279 56.287 0.035 0.000 1.019 158 K CB 0.295 32.812 32.500 0.027 0.000 0.918 158 K HN 0.947 nan 8.250 nan 0.000 0.476 159 G N 4.083 112.901 108.800 0.029 0.000 2.238 159 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 159 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 159 G C 0.607 175.525 174.900 0.030 0.000 0.996 159 G CA -0.284 44.829 45.100 0.021 0.000 0.632 159 G HN 0.586 nan 8.290 nan 0.000 0.503 160 K N 1.438 121.867 120.400 0.047 0.000 2.458 160 K HA 0.455 4.775 4.320 0.000 0.000 0.194 160 K C 1.181 177.836 176.600 0.090 0.000 1.024 160 K CA 0.936 57.262 56.287 0.066 0.000 1.108 160 K CB -0.083 32.457 32.500 0.067 0.000 0.846 160 K HN 1.766 nan 8.250 nan 0.000 0.518 161 G N 1.456 110.299 108.800 0.072 0.000 2.712 161 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 161 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 161 G C -1.334 173.624 174.900 0.096 0.000 1.181 161 G CA -0.952 44.195 45.100 0.078 0.000 0.762 161 G HN 0.080 nan 8.290 nan 0.000 0.641 162 D N 0.513 120.919 120.400 0.009 0.000 2.308 162 D HA 0.498 5.138 4.640 0.000 0.000 0.251 162 D C 0.695 177.085 176.300 0.150 0.000 1.127 162 D CA 0.509 54.524 54.000 0.024 0.000 0.876 162 D CB 1.630 42.306 40.800 -0.206 0.000 1.176 162 D HN 0.425 nan 8.370 nan 0.000 0.446 163 T N 1.251 115.943 114.554 0.229 0.000 2.889 163 T HA 0.190 4.540 4.350 0.000 0.000 0.291 163 T C 0.199 174.899 174.700 0.001 0.000 0.995 163 T CA -0.649 61.606 62.100 0.259 0.000 1.092 163 T CB 0.709 69.752 68.868 0.293 0.000 0.954 163 T HN -0.001 nan 8.240 nan 0.000 0.506 164 V N 6.067 125.701 119.914 -0.468 0.000 2.540 164 V HA 0.186 4.306 4.120 0.000 0.000 0.297 164 V C 0.499 176.448 176.094 -0.241 0.000 1.024 164 V CA 0.653 62.465 62.300 -0.814 0.000 1.105 164 V CB 0.052 31.194 31.823 -1.136 0.000 0.938 164 V HN 0.879 nan 8.190 nan 0.000 0.482 165 E N 2.551 122.700 120.200 -0.085 0.000 2.416 165 E HA 0.614 4.964 4.350 0.000 0.000 0.273 165 E C 0.631 177.295 176.600 0.106 0.000 0.935 165 E CA -0.404 56.060 56.400 0.106 0.000 0.784 165 E CB 1.928 31.783 29.700 0.258 0.000 1.301 165 E HN 0.513 nan 8.360 nan 0.000 0.454 166 A N 1.033 123.887 122.820 0.058 0.000 1.969 166 A HA -0.056 4.264 4.320 0.000 0.000 0.218 166 A C 1.876 179.489 177.584 0.048 0.000 1.169 166 A CA 1.688 53.745 52.037 0.034 0.000 0.635 166 A CB -0.881 18.127 19.000 0.013 0.000 0.810 166 A HN 0.692 nan 8.150 nan 0.000 0.445 167 G N -2.158 106.662 108.800 0.033 0.000 2.653 167 G HA2 -0.062 3.898 3.960 0.000 0.000 0.212 167 G HA3 -0.062 3.898 3.960 0.000 0.000 0.212 167 G C 0.938 175.753 174.900 -0.142 0.000 1.138 167 G CA 0.633 45.690 45.100 -0.072 0.000 0.782 167 G HN 0.478 nan 8.290 nan 0.000 0.535 168 F N 0.142 120.093 119.950 0.001 0.000 2.749 168 F HA 0.347 4.874 4.527 0.000 0.000 0.300 168 F C 1.497 177.305 175.800 0.013 0.000 1.103 168 F CA -0.569 57.452 58.000 0.035 0.000 1.342 168 F CB 0.309 39.373 39.000 0.106 0.000 1.098 168 F HN -0.177 nan 8.300 nan 0.000 0.586 169 R N 1.392 121.972 120.500 0.135 0.000 2.740 169 R HA -0.006 4.334 4.340 0.000 0.000 0.263 169 R C 0.652 176.987 176.300 0.059 0.000 0.997 169 R CA 0.230 56.371 56.100 0.070 0.000 1.108 169 R CB 0.046 30.365 30.300 0.031 0.000 0.969 169 R HN 0.198 nan 8.270 nan 0.000 0.431 170 S N 1.978 117.707 115.700 0.048 0.000 2.632 170 S HA 0.443 4.913 4.470 0.000 0.000 0.271 170 S C -2.413 172.202 174.600 0.026 0.000 1.260 170 S CA -1.500 56.724 58.200 0.040 0.000 1.010 170 S CB 1.230 64.455 63.200 0.041 0.000 0.965 170 S HN 0.267 nan 8.310 nan 0.000 0.534 171 P HA 0.145 nan 4.420 nan 0.000 0.262 171 P C 0.831 178.140 177.300 0.016 0.000 1.199 171 P CA 0.118 63.227 63.100 0.015 0.000 0.763 171 P CB 0.052 31.760 31.700 0.014 0.000 0.790 172 T N 3.275 117.836 114.554 0.012 0.000 2.602 172 T HA -0.346 4.004 4.350 0.000 0.000 0.264 172 T C 1.779 176.488 174.700 0.015 0.000 1.085 172 T CA 2.418 64.526 62.100 0.013 0.000 1.164 172 T CB -0.753 68.120 68.868 0.009 0.000 0.860 172 T HN 0.508 nan 8.240 nan 0.000 0.442 173 A N -0.359 122.469 122.820 0.012 0.000 1.986 173 A HA -0.044 4.276 4.320 0.000 0.000 0.220 173 A C 2.378 179.972 177.584 0.017 0.000 1.171 173 A CA 1.860 53.904 52.037 0.012 0.000 0.640 173 A CB -0.542 18.463 19.000 0.008 0.000 0.811 173 A HN 0.440 nan 8.150 nan 0.000 0.451 174 V N -1.272 118.654 119.914 0.020 0.000 3.432 174 V HA 0.202 4.322 4.120 0.000 0.000 0.298 174 V C 0.883 176.997 176.094 0.033 0.000 1.464 174 V CA -0.269 62.047 62.300 0.026 0.000 1.046 174 V CB -0.423 31.414 31.823 0.023 0.000 0.887 174 V HN 0.555 nan 8.190 nan 0.000 0.441 175 R N 0.758 121.275 120.500 0.029 0.000 2.486 175 R HA 0.235 4.575 4.340 0.000 0.000 0.303 175 R C 1.235 177.556 176.300 0.035 0.000 0.958 175 R CA 1.364 57.482 56.100 0.030 0.000 1.077 175 R CB -0.177 30.137 30.300 0.024 0.000 0.921 175 R HN 0.583 nan 8.270 nan 0.000 0.406 176 G N 3.206 112.029 108.800 0.039 0.000 2.157 176 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 176 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 176 G C -0.186 174.754 174.900 0.066 0.000 0.979 176 G CA 0.094 45.221 45.100 0.045 0.000 0.650 176 G HN 0.568 nan 8.290 nan 0.000 0.529 177 K N 0.676 121.119 120.400 0.072 0.000 2.174 177 K HA 0.326 4.646 4.320 0.000 0.000 0.275 177 K C 0.580 177.260 176.600 0.134 0.000 1.015 177 K CA -0.810 55.542 56.287 0.108 0.000 0.933 177 K CB 0.720 33.273 32.500 0.090 0.000 1.025 177 K HN 0.365 nan 8.250 nan 0.000 0.463 178 H N 4.576 123.697 119.070 0.086 0.000 2.871 178 H HA -0.006 4.550 4.556 0.000 0.000 0.355 178 H C -1.597 173.778 175.328 0.079 0.000 1.092 178 H CA -1.005 55.097 56.048 0.089 0.000 1.420 178 H CB 1.094 30.931 29.762 0.126 0.000 1.400 178 H HN 0.421 nan 8.280 nan 0.000 0.604 179 P HA -0.173 nan 4.420 nan 0.000 0.224 179 P C 1.321 178.684 177.300 0.105 0.000 1.142 179 P CA 1.464 64.537 63.100 -0.045 0.000 0.778 179 P CB 0.098 31.721 31.700 -0.128 0.000 0.764 180 S N -1.135 114.801 115.700 0.394 0.000 2.387 180 S HA 0.118 4.588 4.470 0.000 0.000 0.226 180 S C 1.832 176.469 174.600 0.061 0.000 1.026 180 S CA 1.420 59.779 58.200 0.266 0.000 0.972 180 S CB -0.959 62.471 63.200 0.384 0.000 0.814 180 S HN 0.307 nan 8.310 nan 0.000 0.477 181 G N -0.304 108.553 108.800 0.094 0.000 2.624 181 G HA2 -0.065 3.895 3.960 0.000 0.000 0.190 181 G HA3 -0.065 3.895 3.960 0.000 0.000 0.190 181 G C 0.015 174.908 174.900 -0.012 0.000 1.008 181 G CA -0.403 44.678 45.100 -0.032 0.000 0.731 181 G HN 0.447 nan 8.290 nan 0.000 0.478 182 F N 2.088 122.068 119.950 0.051 0.000 2.490 182 F HA 0.448 4.975 4.527 0.000 0.000 0.336 182 F C 0.973 176.797 175.800 0.041 0.000 1.178 182 F CA 0.069 58.079 58.000 0.017 0.000 1.301 182 F CB 0.603 39.575 39.000 -0.046 0.000 1.175 182 F HN -0.101 nan 8.300 nan 0.000 0.593 183 E N 2.002 122.371 120.200 0.281 0.000 2.175 183 E HA 0.152 4.502 4.350 0.000 0.000 0.278 183 E C -0.676 175.989 176.600 0.108 0.000 0.969 183 E CA -0.457 56.037 56.400 0.156 0.000 0.796 183 E CB 1.374 31.140 29.700 0.111 0.000 1.104 183 E HN 0.565 nan 8.360 nan 0.000 0.395 184 E N 1.304 121.552 120.200 0.080 0.000 2.354 184 E HA 0.248 4.598 4.350 0.000 0.000 0.269 184 E C -0.722 175.881 176.600 0.005 0.000 1.036 184 E CA -0.255 56.161 56.400 0.026 0.000 0.876 184 E CB 1.478 31.206 29.700 0.046 0.000 1.009 184 E HN 0.093 nan 8.360 nan 0.000 0.416 185 V N 4.042 123.937 119.914 -0.032 0.000 2.482 185 V HA 0.234 4.354 4.120 0.000 0.000 0.295 185 V C -0.115 175.948 176.094 -0.052 0.000 1.026 185 V CA -0.680 61.603 62.300 -0.029 0.000 0.856 185 V CB 1.609 33.412 31.823 -0.033 0.000 1.001 185 V HN 0.565 nan 8.190 nan 0.000 0.424 186 R N 3.127 123.600 120.500 -0.044 0.000 2.267 186 R HA 0.560 4.900 4.340 0.000 0.000 0.319 186 R C -0.857 175.360 176.300 -0.137 0.000 1.067 186 R CA -0.075 55.965 56.100 -0.100 0.000 0.936 186 R CB 1.293 31.547 30.300 -0.077 0.000 1.006 186 R HN 0.533 nan 8.270 nan 0.000 0.452 187 V N 5.697 125.491 119.914 -0.199 0.000 2.459 187 V HA 0.258 4.378 4.120 0.000 0.000 0.295 187 V C 0.039 175.974 176.094 -0.264 0.000 1.029 187 V CA -0.275 61.932 62.300 -0.155 0.000 0.874 187 V CB 1.577 33.349 31.823 -0.085 0.000 0.985 187 V HN 0.937 nan 8.190 nan 0.000 0.438 188 H N 5.822 124.886 119.070 -0.009 0.000 2.729 188 H HA 0.270 4.826 4.556 0.000 0.000 0.263 188 H C 0.509 175.833 175.328 -0.007 0.000 0.961 188 H CA 0.662 56.706 56.048 -0.006 0.000 1.217 188 H CB 0.764 30.523 29.762 -0.004 0.000 1.447 188 H HN 0.829 nan 8.280 nan 0.000 0.496 189 N N -0.865 117.894 118.700 0.099 0.000 3.344 189 N HA 0.065 4.805 4.740 0.000 0.000 0.296 189 N C 0.495 176.020 175.510 0.024 0.000 1.571 189 N CA -0.475 52.606 53.050 0.052 0.000 0.844 189 N CB 1.811 40.329 38.487 0.051 0.000 1.718 189 N HN -0.260 nan 8.380 nan 0.000 0.589 190 V N 0.605 120.527 119.914 0.014 0.000 2.379 190 V HA -0.152 3.968 4.120 0.000 0.000 0.245 190 V C 1.422 177.519 176.094 0.005 0.000 1.044 190 V CA 1.660 63.962 62.300 0.003 0.000 1.036 190 V CB -0.716 31.107 31.823 0.000 0.000 0.664 190 V HN 0.639 nan 8.190 nan 0.000 0.453 191 D N 0.115 120.521 120.400 0.010 0.000 2.384 191 D HA -0.136 4.504 4.640 0.000 0.000 0.222 191 D C 1.368 177.676 176.300 0.013 0.000 0.976 191 D CA 0.796 54.802 54.000 0.009 0.000 0.915 191 D CB -0.094 40.712 40.800 0.010 0.000 0.896 191 D HN 0.422 nan 8.370 nan 0.000 0.523 192 D N 0.068 120.480 120.400 0.020 0.000 2.347 192 D HA 0.013 4.653 4.640 0.000 0.000 0.215 192 D C 1.995 178.299 176.300 0.007 0.000 0.976 192 D CA 0.108 54.123 54.000 0.026 0.000 0.884 192 D CB 0.161 40.990 40.800 0.047 0.000 0.915 192 D HN 0.272 nan 8.370 nan 0.000 0.526 193 L N 0.454 121.675 121.223 -0.003 0.000 2.599 193 L HA 0.073 4.413 4.340 0.000 0.000 0.230 193 L C 0.552 177.416 176.870 -0.009 0.000 1.141 193 L CA 0.359 55.191 54.840 -0.014 0.000 0.877 193 L CB 0.013 42.059 42.059 -0.021 0.000 1.009 193 L HN -0.188 nan 8.230 nan 0.000 0.447 194 E N 0.626 120.825 120.200 -0.002 0.000 2.070 194 E HA 0.277 4.627 4.350 0.000 0.000 0.282 194 E C 0.785 177.386 176.600 0.002 0.000 1.104 194 E CA 0.479 56.878 56.400 -0.001 0.000 0.876 194 E CB 0.693 30.394 29.700 0.002 0.000 1.055 194 E HN 0.312 nan 8.360 nan 0.000 0.401 195 G N 2.242 111.042 108.800 0.001 0.000 2.229 195 G HA2 -0.232 3.728 3.960 0.000 0.000 0.189 195 G HA3 -0.232 3.728 3.960 0.000 0.000 0.189 195 G C 0.268 175.171 174.900 0.004 0.000 1.000 195 G CA -0.386 44.716 45.100 0.004 0.000 0.663 195 G HN 0.427 nan 8.290 nan 0.000 0.493 196 V N 1.845 121.758 119.914 -0.002 0.000 2.572 196 V HA 0.441 4.561 4.120 0.000 0.000 0.291 196 V C 0.175 176.269 176.094 0.001 0.000 1.039 196 V CA 0.229 62.526 62.300 -0.006 0.000 1.055 196 V CB 1.635 33.444 31.823 -0.024 0.000 0.969 196 V HN 0.346 nan 8.190 nan 0.000 0.482 197 D N 3.916 124.324 120.400 0.014 0.000 2.443 197 D HA 0.317 4.957 4.640 0.000 0.000 0.221 197 D C 1.213 177.542 176.300 0.050 0.000 1.097 197 D CA -0.107 53.911 54.000 0.030 0.000 0.865 197 D CB 1.380 42.204 40.800 0.041 0.000 1.034 197 D HN 0.587 nan 8.370 nan 0.000 0.511 198 G N 3.159 111.981 108.800 0.036 0.000 2.615 198 G HA2 -0.220 3.740 3.960 0.000 0.000 0.213 198 G HA3 -0.220 3.740 3.960 0.000 0.000 0.213 198 G C 0.980 175.983 174.900 0.171 0.000 1.135 198 G CA 0.225 45.356 45.100 0.052 0.000 0.772 198 G HN 0.428 nan 8.290 nan 0.000 0.542 199 D N -0.778 119.716 120.400 0.156 0.000 2.338 199 D HA 0.062 4.702 4.640 0.000 0.000 0.224 199 D C 2.601 179.011 176.300 0.183 0.000 0.967 199 D CA 1.047 55.137 54.000 0.150 0.000 0.896 199 D CB 0.190 41.030 40.800 0.067 0.000 1.028 199 D HN 0.191 nan 8.370 nan 0.000 0.493 200 T N 0.174 114.840 114.554 0.187 0.000 2.980 200 T HA 0.148 4.498 4.350 0.000 0.000 0.239 200 T C 0.561 175.487 174.700 0.376 0.000 1.011 200 T CA 0.171 62.380 62.100 0.181 0.000 1.171 200 T CB 0.207 69.135 68.868 0.100 0.000 0.873 200 T HN 0.006 nan 8.240 nan 0.000 0.431 201 E N 0.912 121.257 120.200 0.241 0.000 2.277 201 E HA 0.646 4.996 4.350 0.000 0.000 0.274 201 E C -0.755 175.742 176.600 -0.171 0.000 1.022 201 E CA -0.657 55.814 56.400 0.119 0.000 0.853 201 E CB 1.367 31.086 29.700 0.031 0.000 1.086 201 E HN 0.397 nan 8.360 nan 0.000 0.397 202 A N 1.882 124.461 122.820 -0.402 0.000 2.384 202 A HA 0.634 4.954 4.320 0.000 0.000 0.312 202 A C -1.096 176.284 177.584 -0.341 0.000 1.113 202 A CA -0.662 50.942 52.037 -0.722 0.000 0.779 202 A CB 1.729 20.018 19.000 -1.185 0.000 1.307 202 A HN 0.401 nan 8.150 nan 0.000 0.436 203 V N 0.736 120.475 119.914 -0.292 0.000 2.667 203 V HA 0.728 4.848 4.120 0.000 0.000 0.308 203 V C -0.148 175.854 176.094 -0.153 0.000 1.048 203 V CA -0.692 61.500 62.300 -0.179 0.000 0.928 203 V CB 1.767 33.505 31.823 -0.140 0.000 1.004 203 V HN 0.925 nan 8.190 nan 0.000 0.444 204 R N 5.522 125.952 120.500 -0.116 0.000 2.467 204 R HA 0.519 4.859 4.340 0.000 0.000 0.299 204 R C -1.025 175.209 176.300 -0.110 0.000 1.120 204 R CA -0.575 55.469 56.100 -0.093 0.000 0.940 204 R CB 0.863 31.126 30.300 -0.062 0.000 1.161 204 R HN 0.711 nan 8.270 nan 0.000 0.506 205 I N 3.732 124.242 120.570 -0.099 0.000 2.618 205 I HA 0.104 4.274 4.170 0.000 0.000 0.284 205 I C 0.995 177.034 176.117 -0.131 0.000 1.146 205 I CA -0.083 61.147 61.300 -0.117 0.000 1.425 205 I CB 1.049 39.006 38.000 -0.071 0.000 1.383 205 I HN 0.676 nan 8.210 nan 0.000 0.562 206 A N 4.726 127.413 122.820 -0.221 0.000 2.540 206 A HA 0.094 4.414 4.320 0.000 0.000 0.239 206 A C 1.492 179.043 177.584 -0.056 0.000 1.061 206 A CA 0.307 52.237 52.037 -0.177 0.000 0.758 206 A CB 0.189 19.031 19.000 -0.263 0.000 0.991 206 A HN 0.958 nan 8.150 nan 0.000 0.502 207 S N 2.135 117.823 115.700 -0.021 0.000 2.383 207 S HA -0.235 4.235 4.470 0.000 0.000 0.229 207 S C 1.742 176.351 174.600 0.015 0.000 1.030 207 S CA 1.606 59.807 58.200 0.001 0.000 1.002 207 S CB -0.351 62.854 63.200 0.008 0.000 0.829 207 S HN 0.804 nan 8.310 nan 0.000 0.467 208 K N 1.081 121.499 120.400 0.031 0.000 2.152 208 K HA 0.008 4.328 4.320 0.000 0.000 0.206 208 K C 0.075 176.698 176.600 0.038 0.000 1.048 208 K CA 0.674 56.985 56.287 0.041 0.000 0.933 208 K CB -0.474 32.064 32.500 0.062 0.000 0.721 208 K HN 0.312 nan 8.250 nan 0.000 0.447 209 V N 1.760 121.697 119.914 0.039 0.000 2.694 209 V HA -0.008 4.112 4.120 0.000 0.000 0.306 209 V C 1.056 177.162 176.094 0.020 0.000 1.054 209 V CA 0.277 62.597 62.300 0.033 0.000 1.161 209 V CB 0.743 32.579 31.823 0.022 0.000 0.916 209 V HN 0.391 nan 8.190 nan 0.000 0.490 210 G N 2.730 111.541 108.800 0.019 0.000 2.599 210 G HA2 0.441 4.401 3.960 0.000 0.000 0.264 210 G HA3 0.441 4.401 3.960 0.000 0.000 0.264 210 G C 1.029 175.935 174.900 0.011 0.000 1.200 210 G CA -0.041 45.068 45.100 0.014 0.000 0.896 210 G HN 1.048 nan 8.290 nan 0.000 0.536 211 A N 0.346 123.172 122.820 0.011 0.000 1.908 211 A HA -0.115 4.205 4.320 0.000 0.000 0.218 211 A C 2.340 179.928 177.584 0.006 0.000 1.181 211 A CA 1.942 53.985 52.037 0.010 0.000 0.627 211 A CB -0.468 18.539 19.000 0.011 0.000 0.818 211 A HN 0.686 nan 8.150 nan 0.000 0.445 212 R N -0.231 120.273 120.500 0.006 0.000 2.080 212 R HA -0.171 4.169 4.340 0.000 0.000 0.236 212 R C 2.254 178.556 176.300 0.003 0.000 1.137 212 R CA 2.050 58.153 56.100 0.004 0.000 0.943 212 R CB -0.288 30.015 30.300 0.005 0.000 0.846 212 R HN 0.513 nan 8.270 nan 0.000 0.431 213 K N 0.042 120.445 120.400 0.005 0.000 2.288 213 K HA -0.082 4.238 4.320 0.000 0.000 0.201 213 K C 2.122 178.722 176.600 0.000 0.000 1.048 213 K CA 0.838 57.128 56.287 0.005 0.000 0.956 213 K CB 0.131 32.638 32.500 0.011 0.000 0.746 213 K HN 0.162 nan 8.250 nan 0.000 0.461 214 R N 0.380 120.880 120.500 -0.001 0.000 2.075 214 R HA -0.127 4.213 4.340 0.000 0.000 0.232 214 R C 2.180 178.473 176.300 -0.011 0.000 1.126 214 R CA 1.566 57.662 56.100 -0.007 0.000 0.963 214 R CB -0.138 30.161 30.300 -0.003 0.000 0.858 214 R HN 0.325 nan 8.270 nan 0.000 0.435 215 E N 0.876 121.071 120.200 -0.008 0.000 2.070 215 E HA -0.247 4.103 4.350 0.000 0.000 0.197 215 E C 1.979 178.570 176.600 -0.014 0.000 1.004 215 E CA 1.426 57.819 56.400 -0.011 0.000 0.805 215 E CB 0.142 29.837 29.700 -0.007 0.000 0.744 215 E HN 0.251 nan 8.360 nan 0.000 0.451 216 R N 0.076 120.570 120.500 -0.011 0.000 2.061 216 R HA -0.099 4.241 4.340 0.000 0.000 0.230 216 R C 2.630 178.921 176.300 -0.016 0.000 1.140 216 R CA 1.606 57.699 56.100 -0.011 0.000 0.940 216 R CB -0.529 29.767 30.300 -0.007 0.000 0.839 216 R HN 0.272 nan 8.270 nan 0.000 0.429 217 I N 1.231 121.792 120.570 -0.016 0.000 2.145 217 I HA -0.332 3.838 4.170 0.000 0.000 0.244 217 I C 2.303 178.401 176.117 -0.032 0.000 1.075 217 I CA 1.601 62.888 61.300 -0.022 0.000 1.332 217 I CB -0.375 37.611 38.000 -0.023 0.000 1.033 217 I HN 0.292 nan 8.210 nan 0.000 0.410 218 E N 0.669 120.849 120.200 -0.034 0.000 2.017 218 E HA -0.285 4.065 4.350 0.000 0.000 0.193 218 E C 2.094 178.669 176.600 -0.042 0.000 0.997 218 E CA 1.800 58.174 56.400 -0.043 0.000 0.804 218 E CB -0.214 29.460 29.700 -0.043 0.000 0.757 218 E HN 0.653 nan 8.360 nan 0.000 0.448 219 E N 0.997 121.176 120.200 -0.034 0.000 2.118 219 E HA -0.260 4.090 4.350 0.000 0.000 0.195 219 E C 1.947 178.530 176.600 -0.029 0.000 0.992 219 E CA 1.366 57.748 56.400 -0.031 0.000 0.804 219 E CB -0.114 29.572 29.700 -0.025 0.000 0.741 219 E HN 0.051 nan 8.360 nan 0.000 0.458 220 E N 0.895 121.079 120.200 -0.026 0.000 2.204 220 E HA -0.064 4.286 4.350 0.000 0.000 0.194 220 E C 1.868 178.451 176.600 -0.029 0.000 0.989 220 E CA 1.309 57.695 56.400 -0.024 0.000 0.824 220 E CB -0.223 29.465 29.700 -0.019 0.000 0.756 220 E HN 0.437 nan 8.360 nan 0.000 0.477 221 A N 0.460 123.256 122.820 -0.039 0.000 1.873 221 A HA -0.190 4.130 4.320 0.000 0.000 0.215 221 A C 2.172 179.727 177.584 -0.048 0.000 1.186 221 A CA 1.624 53.632 52.037 -0.050 0.000 0.616 221 A CB -0.594 18.367 19.000 -0.065 0.000 0.823 221 A HN 0.361 nan 8.150 nan 0.000 0.442 222 E N -0.095 120.078 120.200 -0.046 0.000 2.085 222 E HA -0.265 4.085 4.350 0.000 0.000 0.194 222 E C 1.382 177.965 176.600 -0.030 0.000 0.994 222 E CA 1.633 58.008 56.400 -0.041 0.000 0.801 222 E CB -0.179 29.497 29.700 -0.041 0.000 0.743 222 E HN 0.589 nan 8.360 nan 0.000 0.453 223 D N -0.270 120.114 120.400 -0.026 0.000 2.144 223 D HA -0.102 4.538 4.640 0.000 0.000 0.199 223 D C 1.431 177.721 176.300 -0.016 0.000 0.984 223 D CA 1.360 55.348 54.000 -0.019 0.000 0.834 223 D CB -0.049 40.741 40.800 -0.016 0.000 0.955 223 D HN 0.284 nan 8.370 nan 0.000 0.465 224 A N -0.299 122.509 122.820 -0.020 0.000 2.238 224 A HA 0.435 4.755 4.320 0.000 0.000 0.208 224 A C 1.579 179.153 177.584 -0.016 0.000 1.177 224 A CA 0.713 52.740 52.037 -0.017 0.000 0.804 224 A CB -0.549 18.439 19.000 -0.020 0.000 0.823 224 A HN 0.228 nan 8.150 nan 0.000 0.482 225 G N -0.345 108.444 108.800 -0.019 0.000 2.272 225 G HA2 -0.223 3.737 3.960 0.000 0.000 0.280 225 G HA3 -0.223 3.737 3.960 0.000 0.000 0.280 225 G C -0.149 174.737 174.900 -0.024 0.000 1.067 225 G CA 0.504 45.596 45.100 -0.013 0.000 0.902 225 G HN 0.552 nan 8.290 nan 0.000 0.500 226 I N -0.411 120.126 120.570 -0.055 0.000 2.406 226 I HA 0.408 4.578 4.170 0.000 0.000 0.290 226 I C 0.706 176.736 176.117 -0.146 0.000 0.999 226 I CA -1.098 60.139 61.300 -0.105 0.000 1.124 226 I CB 1.735 39.670 38.000 -0.107 0.000 1.289 226 I HN 0.209 nan 8.210 nan 0.000 0.441 227 R N 5.243 125.603 120.500 -0.233 0.000 2.438 227 R HA 0.447 4.787 4.340 0.000 0.000 0.287 227 R C -1.280 174.865 176.300 -0.259 0.000 1.077 227 R CA -0.288 55.668 56.100 -0.240 0.000 1.034 227 R CB 1.005 31.122 30.300 -0.306 0.000 0.993 227 R HN 0.472 nan 8.270 nan 0.000 0.459 228 V N 7.487 127.296 119.914 -0.176 0.000 2.347 228 V HA 0.099 4.219 4.120 0.000 0.000 0.280 228 V C 1.319 177.334 176.094 -0.132 0.000 1.021 228 V CA -0.416 61.794 62.300 -0.149 0.000 0.847 228 V CB 1.421 33.182 31.823 -0.103 0.000 0.990 228 V HN 0.877 nan 8.190 nan 0.000 0.444 229 L N 3.646 124.778 121.223 -0.151 0.000 2.083 229 L HA -0.060 4.280 4.340 0.000 0.000 0.209 229 L C 1.237 178.098 176.870 -0.017 0.000 1.083 229 L CA 1.108 55.881 54.840 -0.113 0.000 0.752 229 L CB -0.190 41.785 42.059 -0.140 0.000 0.899 229 L HN 0.855 nan 8.230 nan 0.000 0.433 230 N N 0.274 118.967 118.700 -0.013 0.000 3.044 230 N HA 0.258 4.998 4.740 0.000 0.000 0.254 230 N C -2.774 172.759 175.510 0.037 0.000 1.253 230 N CA -1.355 51.715 53.050 0.033 0.000 0.944 230 N CB 0.362 38.860 38.487 0.019 0.000 1.217 230 N HN 0.076 nan 8.380 nan 0.000 0.498 231 P HA 0.176 nan 4.420 nan 0.000 0.276 231 P C -0.232 177.117 177.300 0.082 0.000 1.244 231 P CA -0.032 63.069 63.100 0.002 0.000 0.801 231 P CB 1.107 32.741 31.700 -0.110 0.000 1.006 232 T N 1.915 116.475 114.554 0.010 0.000 2.889 232 T HA 0.256 4.606 4.350 0.000 0.000 0.291 232 T C -0.524 174.184 174.700 0.013 0.000 0.995 232 T CA 0.388 62.534 62.100 0.076 0.000 1.092 232 T CB -0.150 68.733 68.868 0.024 0.000 0.954 232 T HN 0.176 nan 8.240 nan 0.000 0.506 233 Y N 2.240 122.537 120.300 -0.005 0.000 2.385 233 Y HA 0.469 5.019 4.550 0.000 0.000 0.341 233 Y C 0.183 176.081 175.900 -0.003 0.000 0.965 233 Y CA -0.752 57.346 58.100 -0.003 0.000 1.180 233 Y CB 0.657 39.117 38.460 -0.001 0.000 1.139 233 Y HN 0.289 nan 8.280 nan 0.000 0.502 234 V N 2.931 122.869 119.914 0.040 0.000 2.850 234 V HA 0.411 4.531 4.120 0.000 0.000 0.315 234 V C -0.546 175.569 176.094 0.035 0.000 1.064 234 V CA -1.355 60.965 62.300 0.032 0.000 0.979 234 V CB 1.869 33.690 31.823 -0.004 0.000 1.039 234 V HN 0.524 nan 8.190 nan 0.000 0.452 235 E N 1.759 121.978 120.200 0.032 0.000 2.194 235 E HA 0.543 4.893 4.350 0.000 0.000 0.284 235 E C -0.530 176.079 176.600 0.014 0.000 1.035 235 E CA -0.138 56.279 56.400 0.028 0.000 0.836 235 E CB 1.141 30.856 29.700 0.026 0.000 1.070 235 E HN 0.378 nan 8.360 nan 0.000 0.401 236 V N 0.000 119.921 119.914 0.012 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.303 62.300 0.004 0.000 1.235 236 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556