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 1kqs_1_X DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.712 174.700 0.020 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.334 121.549 120.200 0.024 0.000 2.369 96 E HA 0.724 5.074 4.350 0.000 0.000 0.270 96 E C -1.095 175.535 176.600 0.049 0.000 0.909 96 E CA -1.154 55.266 56.400 0.034 0.000 0.775 96 E CB 1.570 31.289 29.700 0.032 0.000 1.270 96 E HN 0.121 nan 8.360 nan 0.000 0.445 97 L N 1.714 122.982 121.223 0.076 0.000 2.380 97 L HA 0.247 4.587 4.340 0.000 0.000 0.273 97 L C 0.001 176.954 176.870 0.138 0.000 1.138 97 L CA -0.254 54.664 54.840 0.130 0.000 0.832 97 L CB 0.627 42.797 42.059 0.185 0.000 1.124 97 L HN 0.488 nan 8.230 nan 0.000 0.454 98 Q N 2.407 122.257 119.800 0.083 0.000 2.289 98 Q HA 0.494 4.834 4.340 0.000 0.000 0.270 98 Q C -0.894 174.947 176.000 -0.265 0.000 1.038 98 Q CA -0.614 55.167 55.803 -0.037 0.000 0.812 98 Q CB 2.496 31.211 28.738 -0.038 0.000 1.300 98 Q HN 0.721 nan 8.270 nan 0.000 0.427 99 A N 2.866 125.354 122.820 -0.553 0.000 2.363 99 A HA 0.496 4.816 4.320 0.000 0.000 0.270 99 A C 0.144 177.493 177.584 -0.391 0.000 1.121 99 A CA -0.299 51.205 52.037 -0.889 0.000 0.800 99 A CB 0.435 18.771 19.000 -1.107 0.000 1.052 99 A HN 0.624 nan 8.150 nan 0.000 0.493 100 R N 0.968 121.286 120.500 -0.303 0.000 2.679 100 R HA 0.482 4.822 4.340 0.000 0.000 0.269 100 R C 0.964 177.176 176.300 -0.146 0.000 1.076 100 R CA 0.913 56.912 56.100 -0.169 0.000 1.160 100 R CB 0.318 30.546 30.300 -0.121 0.000 1.054 100 R HN 1.572 nan 8.270 nan 0.000 0.507 101 G N 0.595 109.333 108.800 -0.103 0.000 2.782 101 G HA2 -0.264 3.696 3.960 0.000 0.000 0.228 101 G HA3 -0.264 3.696 3.960 0.000 0.000 0.228 101 G C -0.294 174.559 174.900 -0.079 0.000 1.372 101 G CA -0.804 44.243 45.100 -0.088 0.000 0.862 101 G HN 0.504 nan 8.290 nan 0.000 0.547 102 L N 1.312 122.495 121.223 -0.068 0.000 2.391 102 L HA 0.198 4.538 4.340 0.000 0.000 0.249 102 L C 2.107 178.951 176.870 -0.043 0.000 1.308 102 L CA 0.184 54.996 54.840 -0.046 0.000 1.209 102 L CB -0.651 41.386 42.059 -0.036 0.000 1.401 102 L HN 0.687 nan 8.230 nan 0.000 0.416 103 T N -0.394 114.133 114.554 -0.046 0.000 2.788 103 T HA -0.117 4.233 4.350 0.000 0.000 0.268 103 T C 1.634 176.342 174.700 0.013 0.000 1.044 103 T CA 1.340 63.422 62.100 -0.030 0.000 1.139 103 T CB 0.044 68.888 68.868 -0.041 0.000 0.867 103 T HN 0.482 nan 8.240 nan 0.000 0.454 104 E N 0.993 121.204 120.200 0.019 0.000 2.435 104 E HA 0.082 4.432 4.350 0.000 0.000 0.195 104 E C 0.871 177.510 176.600 0.065 0.000 1.029 104 E CA 0.078 56.501 56.400 0.038 0.000 0.865 104 E CB -0.036 29.678 29.700 0.023 0.000 0.833 104 E HN 0.467 nan 8.360 nan 0.000 0.510 105 K N 1.524 121.973 120.400 0.082 0.000 2.527 105 K HA 0.004 4.324 4.320 0.000 0.000 0.278 105 K C -0.464 176.287 176.600 0.253 0.000 0.981 105 K CA 0.698 57.073 56.287 0.146 0.000 1.009 105 K CB 0.470 33.061 32.500 0.151 0.000 0.895 105 K HN -0.201 nan 8.250 nan 0.000 0.493 106 T N 5.937 120.568 114.554 0.129 0.000 2.893 106 T HA 0.425 4.775 4.350 0.000 0.000 0.291 106 T C -2.519 171.996 174.700 -0.309 0.000 1.028 106 T CA -1.296 60.743 62.100 -0.101 0.000 0.995 106 T CB 1.795 70.606 68.868 -0.094 0.000 1.051 106 T HN 0.574 nan 8.240 nan 0.000 0.470 107 P HA 0.311 nan 4.420 nan 0.000 0.278 107 P C -1.372 175.748 177.300 -0.300 0.000 1.258 107 P CA -0.541 62.153 63.100 -0.676 0.000 0.811 107 P CB 0.802 31.842 31.700 -1.100 0.000 1.063 108 D N 1.473 121.775 120.400 -0.162 0.000 2.303 108 D HA 0.390 5.030 4.640 0.000 0.000 0.236 108 D C -0.615 175.632 176.300 -0.087 0.000 1.068 108 D CA -0.402 53.538 54.000 -0.099 0.000 0.830 108 D CB 1.162 41.932 40.800 -0.050 0.000 1.109 108 D HN 0.246 nan 8.370 nan 0.000 0.496 109 L N 1.295 122.468 121.223 -0.082 0.000 2.354 109 L HA 0.331 4.671 4.340 0.000 0.000 0.269 109 L C 0.882 177.726 176.870 -0.042 0.000 1.005 109 L CA -1.143 53.660 54.840 -0.062 0.000 0.819 109 L CB 2.056 44.071 42.059 -0.074 0.000 1.311 109 L HN 0.512 nan 8.230 nan 0.000 0.423 110 S N -0.500 115.182 115.700 -0.029 0.000 2.569 110 S HA -0.020 4.450 4.470 0.000 0.000 0.274 110 S C 0.625 175.212 174.600 -0.022 0.000 1.353 110 S CA -0.363 57.825 58.200 -0.021 0.000 1.023 110 S CB 0.638 63.829 63.200 -0.014 0.000 0.876 110 S HN 0.661 nan 8.310 nan 0.000 0.540 111 D N 1.025 121.414 120.400 -0.018 0.000 2.123 111 D HA -0.139 4.501 4.640 0.000 0.000 0.196 111 D C 1.783 178.073 176.300 -0.016 0.000 0.992 111 D CA 1.813 55.803 54.000 -0.018 0.000 0.833 111 D CB -0.340 40.452 40.800 -0.014 0.000 0.954 111 D HN 0.827 nan 8.370 nan 0.000 0.455 112 E N 1.110 121.302 120.200 -0.012 0.000 2.077 112 E HA -0.165 4.185 4.350 0.000 0.000 0.193 112 E C 1.398 177.992 176.600 -0.010 0.000 0.989 112 E CA 1.360 57.755 56.400 -0.009 0.000 0.800 112 E CB -0.122 29.574 29.700 -0.007 0.000 0.746 112 E HN 0.097 nan 8.360 nan 0.000 0.452 113 D N -0.425 119.967 120.400 -0.013 0.000 2.144 113 D HA -0.088 4.552 4.640 0.000 0.000 0.199 113 D C 1.687 177.976 176.300 -0.018 0.000 0.984 113 D CA 1.570 55.562 54.000 -0.013 0.000 0.834 113 D CB -0.425 40.365 40.800 -0.017 0.000 0.955 113 D HN 0.321 nan 8.370 nan 0.000 0.465 114 A N 0.351 123.156 122.820 -0.026 0.000 2.015 114 A HA -0.135 4.185 4.320 0.000 0.000 0.219 114 A C 2.116 179.688 177.584 -0.021 0.000 1.163 114 A CA 1.229 53.247 52.037 -0.032 0.000 0.646 114 A CB -0.367 18.610 19.000 -0.039 0.000 0.806 114 A HN 0.118 nan 8.150 nan 0.000 0.448 115 R N -0.229 120.263 120.500 -0.014 0.000 2.062 115 R HA 0.034 4.375 4.340 0.000 0.000 0.229 115 R C 1.839 178.139 176.300 0.001 0.000 1.128 115 R CA 1.243 57.339 56.100 -0.007 0.000 0.960 115 R CB -0.358 29.939 30.300 -0.006 0.000 0.855 115 R HN 0.484 nan 8.270 nan 0.000 0.432 116 L N 0.885 122.109 121.223 0.001 0.000 2.083 116 L HA -0.171 4.169 4.340 0.000 0.000 0.209 116 L C 2.484 179.363 176.870 0.016 0.000 1.083 116 L CA 0.591 55.436 54.840 0.008 0.000 0.752 116 L CB -0.441 41.622 42.059 0.006 0.000 0.899 116 L HN 0.272 nan 8.230 nan 0.000 0.433 117 L N -0.450 120.779 121.223 0.009 0.000 2.046 117 L HA -0.178 4.162 4.340 0.000 0.000 0.208 117 L C 2.461 179.352 176.870 0.035 0.000 1.077 117 L CA 1.960 56.810 54.840 0.016 0.000 0.747 117 L CB -0.587 41.468 42.059 -0.007 0.000 0.896 117 L HN 0.088 nan 8.230 nan 0.000 0.432 118 T N -1.015 113.550 114.554 0.019 0.000 2.833 118 T HA -0.223 4.127 4.350 0.000 0.000 0.269 118 T C 1.744 176.494 174.700 0.083 0.000 1.054 118 T CA 1.523 63.647 62.100 0.040 0.000 1.135 118 T CB -0.093 68.781 68.868 0.010 0.000 0.869 118 T HN 0.480 nan 8.240 nan 0.000 0.466 119 Q N 0.775 120.605 119.800 0.050 0.000 2.046 119 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 119 Q C 2.516 178.546 176.000 0.049 0.000 0.975 119 Q CA 1.190 57.017 55.803 0.041 0.000 0.836 119 Q CB -0.055 28.695 28.738 0.020 0.000 0.896 119 Q HN 0.376 nan 8.270 nan 0.000 0.428 120 R N -0.325 120.208 120.500 0.055 0.000 2.094 120 R HA -0.237 4.103 4.340 0.000 0.000 0.239 120 R C 2.510 178.850 176.300 0.067 0.000 1.137 120 R CA 1.910 58.042 56.100 0.054 0.000 0.943 120 R CB -0.632 29.702 30.300 0.057 0.000 0.850 120 R HN 0.500 nan 8.270 nan 0.000 0.433 121 H N 0.297 119.366 119.070 -0.001 0.000 2.422 121 H HA -0.134 4.422 4.556 0.000 0.000 0.298 121 H C 2.038 177.364 175.328 -0.004 0.000 1.098 121 H CA 1.820 57.866 56.048 -0.004 0.000 1.315 121 H CB 0.070 29.829 29.762 -0.005 0.000 1.382 121 H HN 0.221 nan 8.280 nan 0.000 0.523 122 R N 0.296 120.808 120.500 0.021 0.000 2.066 122 R HA -0.035 4.305 4.340 0.000 0.000 0.224 122 R C 2.342 178.605 176.300 -0.062 0.000 1.122 122 R CA 1.036 57.117 56.100 -0.033 0.000 0.974 122 R CB 0.032 30.358 30.300 0.042 0.000 0.871 122 R HN 0.168 nan 8.270 nan 0.000 0.435 123 V N 0.662 120.559 119.914 -0.030 0.000 2.323 123 V HA 0.020 4.140 4.120 0.000 0.000 0.244 123 V C 1.554 177.627 176.094 -0.036 0.000 1.041 123 V CA 1.392 63.676 62.300 -0.027 0.000 1.025 123 V CB -1.028 30.788 31.823 -0.011 0.000 0.656 123 V HN 0.771 nan 8.190 nan 0.000 0.451 124 G N 1.154 109.933 108.800 -0.036 0.000 2.601 124 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 124 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 124 G C -0.223 174.682 174.900 0.008 0.000 1.294 124 G CA 0.395 45.473 45.100 -0.038 0.000 0.912 124 G HN 0.922 nan 8.290 nan 0.000 0.574 125 K N -0.994 119.397 120.400 -0.014 0.000 2.597 125 K HA 0.644 4.964 4.320 0.000 0.000 0.282 125 K C -3.006 173.481 176.600 -0.188 0.000 0.975 125 K CA -1.240 55.041 56.287 -0.010 0.000 0.867 125 K CB 1.690 34.248 32.500 0.096 0.000 1.465 125 K HN 0.677 nan 8.250 nan 0.000 0.417 126 P HA 0.069 nan 4.420 nan 0.000 0.272 126 P C 0.003 176.955 177.300 -0.580 0.000 1.240 126 P CA -0.207 62.511 63.100 -0.636 0.000 0.791 126 P CB 0.797 31.880 31.700 -1.028 0.000 0.978 127 Q N -0.160 119.439 119.800 -0.335 0.000 2.124 127 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 127 Q C 0.127 176.104 176.000 -0.040 0.000 0.977 127 Q CA 0.758 56.478 55.803 -0.140 0.000 0.850 127 Q CB -0.441 28.263 28.738 -0.058 0.000 0.901 127 Q HN 0.470 nan 8.270 nan 0.000 0.429 128 F N 0.784 120.661 119.950 -0.122 0.000 3.039 128 F HA -0.228 4.299 4.527 0.000 0.000 0.287 128 F C -0.189 175.674 175.800 0.105 0.000 0.956 128 F CA -0.562 57.319 58.000 -0.198 0.000 0.971 128 F CB -1.312 37.415 39.000 -0.455 0.000 0.943 128 F HN 0.166 nan 8.300 nan 0.000 0.766 129 N N 0.954 119.848 118.700 0.324 0.000 2.495 129 N HA 0.285 5.025 4.740 0.000 0.000 0.280 129 N C 0.314 176.069 175.510 0.409 0.000 1.168 129 N CA -0.722 52.473 53.050 0.242 0.000 0.978 129 N CB 0.745 39.170 38.487 -0.104 0.000 1.191 129 N HN 0.300 nan 8.380 nan 0.000 0.497 130 R N 1.146 121.772 120.500 0.209 0.000 2.585 130 R HA -0.079 4.261 4.340 0.000 0.000 0.275 130 R C 0.405 176.800 176.300 0.157 0.000 1.018 130 R CA -0.147 55.987 56.100 0.057 0.000 1.072 130 R CB 0.378 30.659 30.300 -0.032 0.000 0.953 130 R HN 0.564 nan 8.270 nan 0.000 0.419 131 Q N 4.181 123.984 119.800 0.005 0.000 2.269 131 Q HA -0.181 4.159 4.340 0.000 0.000 0.300 131 Q C -0.765 175.235 176.000 0.001 0.000 1.070 131 Q CA 0.523 56.353 55.803 0.045 0.000 0.957 131 Q CB 0.497 29.215 28.738 -0.033 0.000 1.131 131 Q HN 0.745 nan 8.270 nan 0.000 0.377 132 D N 1.244 121.616 120.400 -0.046 0.000 3.059 132 D HA -0.258 4.382 4.640 0.000 0.000 0.220 132 D C 0.854 176.935 176.300 -0.365 0.000 1.169 132 D CA 1.488 55.280 54.000 -0.347 0.000 0.902 132 D CB -1.445 39.209 40.800 -0.242 0.000 1.116 132 D HN 0.966 nan 8.370 nan 0.000 0.417 133 H N 0.062 119.073 119.070 -0.097 0.000 2.489 133 H HA -0.160 4.396 4.556 0.000 0.000 0.295 133 H C 1.676 176.984 175.328 -0.033 0.000 1.082 133 H CA 1.940 57.964 56.048 -0.040 0.000 1.295 133 H CB -0.576 29.210 29.762 0.039 0.000 1.380 133 H HN 0.625 nan 8.280 nan 0.000 0.548 134 H N -0.032 118.570 119.070 -0.780 0.000 2.551 134 H HA 0.255 4.811 4.556 0.000 0.000 0.266 134 H C 1.549 176.757 175.328 -0.200 0.000 0.977 134 H CA 0.132 55.890 56.048 -0.484 0.000 1.163 134 H CB 0.098 29.547 29.762 -0.522 0.000 1.381 134 H HN 0.252 nan 8.280 nan 0.000 0.581 135 K N -0.579 119.507 120.400 -0.523 0.000 2.352 135 K HA 0.144 4.464 4.320 0.000 0.000 0.194 135 K C -0.117 176.393 176.600 -0.151 0.000 1.038 135 K CA 0.113 56.221 56.287 -0.299 0.000 1.023 135 K CB 0.605 32.891 32.500 -0.356 0.000 0.840 135 K HN -0.025 nan 8.250 nan 0.000 0.519 136 K N 0.610 120.933 120.400 -0.127 0.000 2.535 136 K HA 0.202 4.522 4.320 0.000 0.000 0.250 136 K C -0.195 176.388 176.600 -0.029 0.000 0.948 136 K CA -0.260 55.988 56.287 -0.066 0.000 0.796 136 K CB 1.368 33.828 32.500 -0.066 0.000 1.216 136 K HN -0.270 nan 8.250 nan 0.000 0.432 137 K N 1.656 122.049 120.400 -0.011 0.000 2.147 137 K HA -0.152 4.168 4.320 0.000 0.000 0.205 137 K C 1.318 177.924 176.600 0.011 0.000 1.049 137 K CA 1.554 57.846 56.287 0.009 0.000 0.936 137 K CB 0.071 32.576 32.500 0.009 0.000 0.722 137 K HN 0.530 nan 8.250 nan 0.000 0.446 138 R N 0.455 120.954 120.500 -0.002 0.000 2.285 138 R HA -0.000 4.340 4.340 0.000 0.000 0.213 138 R C 0.154 176.454 176.300 -0.000 0.000 1.068 138 R CA 0.497 56.595 56.100 -0.002 0.000 1.004 138 R CB -0.168 30.126 30.300 -0.010 0.000 0.873 138 R HN -0.152 nan 8.270 nan 0.000 0.467 139 V N 2.900 122.816 119.914 0.004 0.000 2.333 139 V HA 0.158 4.278 4.120 0.000 0.000 0.274 139 V C 0.374 176.501 176.094 0.056 0.000 1.028 139 V CA -0.645 61.662 62.300 0.012 0.000 0.851 139 V CB 1.125 32.945 31.823 -0.005 0.000 1.000 139 V HN 0.438 nan 8.190 nan 0.000 0.456 140 S N 3.060 118.784 115.700 0.040 0.000 2.645 140 S HA 0.136 4.606 4.470 0.000 0.000 0.266 140 S C 1.349 175.970 174.600 0.035 0.000 1.258 140 S CA 0.402 58.630 58.200 0.046 0.000 0.990 140 S CB 1.366 64.577 63.200 0.018 0.000 0.967 140 S HN 0.662 nan 8.310 nan 0.000 0.556 141 T N 1.011 115.546 114.554 -0.032 0.000 2.867 141 T HA -0.025 4.325 4.350 0.000 0.000 0.268 141 T C 1.081 175.744 174.700 -0.061 0.000 1.057 141 T CA 1.314 63.303 62.100 -0.185 0.000 1.136 141 T CB -0.746 67.981 68.868 -0.234 0.000 0.874 141 T HN 0.785 nan 8.240 nan 0.000 0.466 142 S N 1.643 117.340 115.700 -0.004 0.000 2.702 142 S HA -0.061 4.409 4.470 0.000 0.000 0.314 142 S C -0.155 174.497 174.600 0.087 0.000 1.244 142 S CA -0.527 57.702 58.200 0.049 0.000 1.058 142 S CB -0.216 63.002 63.200 0.031 0.000 0.783 142 S HN 0.502 nan 8.310 nan 0.000 0.503 143 W N 6.895 128.178 121.300 -0.028 0.000 2.264 143 W HA 0.239 4.899 4.660 0.000 0.000 0.331 143 W C -0.321 176.184 176.519 -0.024 0.000 1.364 143 W CA -0.372 56.960 57.345 -0.022 0.000 1.253 143 W CB 0.344 29.779 29.460 -0.041 0.000 1.215 143 W HN 0.592 nan 8.180 nan 0.000 0.561 144 R N 5.202 125.126 120.500 -0.960 0.000 2.574 144 R HA 0.154 4.494 4.340 0.000 0.000 0.288 144 R C -0.499 175.127 176.300 -1.123 0.000 1.004 144 R CA -1.109 54.549 56.100 -0.738 0.000 0.895 144 R CB 2.048 32.122 30.300 -0.375 0.000 1.191 144 R HN 0.547 nan 8.270 nan 0.000 0.444 145 K N 4.336 124.369 120.400 -0.611 0.000 2.447 145 K HA 0.091 4.411 4.320 0.000 0.000 0.281 145 K C -1.868 174.557 176.600 -0.292 0.000 1.031 145 K CA -0.894 55.196 56.287 -0.329 0.000 1.019 145 K CB 0.459 32.939 32.500 -0.032 0.000 0.918 145 K HN 0.216 nan 8.250 nan 0.000 0.476 146 P HA 0.044 nan 4.420 nan 0.000 0.270 146 P C -0.620 176.637 177.300 -0.073 0.000 1.242 146 P CA -0.033 62.977 63.100 -0.150 0.000 0.768 146 P CB 0.848 32.497 31.700 -0.085 0.000 0.820 147 R N 2.077 122.533 120.500 -0.073 0.000 2.308 147 R HA 0.125 4.465 4.340 0.000 0.000 0.202 147 R C 1.298 177.581 176.300 -0.029 0.000 0.898 147 R CA -0.024 56.050 56.100 -0.043 0.000 1.046 147 R CB -0.049 30.222 30.300 -0.048 0.000 1.026 147 R HN 0.508 nan 8.270 nan 0.000 0.512 148 G N 2.111 110.891 108.800 -0.033 0.000 2.272 148 G HA2 -0.092 3.868 3.960 0.000 0.000 0.247 148 G HA3 -0.092 3.868 3.960 0.000 0.000 0.247 148 G C 0.813 175.707 174.900 -0.010 0.000 1.272 148 G CA -0.271 44.816 45.100 -0.023 0.000 0.921 148 G HN 0.126 nan 8.290 nan 0.000 0.495 149 Q N 1.709 121.505 119.800 -0.008 0.000 2.234 149 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 149 Q C 2.086 178.087 176.000 0.002 0.000 0.980 149 Q CA 1.121 56.923 55.803 -0.001 0.000 0.869 149 Q CB -0.011 28.726 28.738 -0.002 0.000 0.912 149 Q HN 0.731 nan 8.270 nan 0.000 0.436 150 L N -0.151 121.071 121.223 -0.001 0.000 2.766 150 L HA 0.202 4.542 4.340 0.000 0.000 0.242 150 L C 0.781 177.654 176.870 0.004 0.000 1.136 150 L CA -0.391 54.450 54.840 0.002 0.000 0.933 150 L CB 0.548 42.607 42.059 -0.000 0.000 1.241 150 L HN -0.135 nan 8.230 nan 0.000 0.522 151 S N 0.969 116.670 115.700 0.001 0.000 2.673 151 S HA -0.039 4.431 4.470 0.000 0.000 0.308 151 S C 1.482 176.092 174.600 0.017 0.000 1.246 151 S CA -0.234 57.967 58.200 0.002 0.000 1.077 151 S CB 0.433 63.630 63.200 -0.005 0.000 0.814 151 S HN 0.161 nan 8.310 nan 0.000 0.503 152 K N 4.182 124.594 120.400 0.020 0.000 2.097 152 K HA -0.140 4.180 4.320 0.000 0.000 0.206 152 K C 2.055 178.684 176.600 0.048 0.000 1.049 152 K CA 1.430 57.736 56.287 0.031 0.000 0.933 152 K CB -0.440 32.078 32.500 0.030 0.000 0.717 152 K HN 0.820 nan 8.250 nan 0.000 0.442 153 Q N 0.967 120.800 119.800 0.055 0.000 2.020 153 Q HA -0.101 4.239 4.340 0.000 0.000 0.198 153 Q C 2.315 178.369 176.000 0.090 0.000 0.974 153 Q CA 1.066 56.921 55.803 0.087 0.000 0.829 153 Q CB 0.016 28.816 28.738 0.103 0.000 0.894 153 Q HN 0.158 nan 8.270 nan 0.000 0.433 154 R N 0.238 120.776 120.500 0.064 0.000 2.133 154 R HA -0.175 4.165 4.340 0.000 0.000 0.247 154 R C 1.840 178.179 176.300 0.064 0.000 1.151 154 R CA 1.790 57.928 56.100 0.063 0.000 0.971 154 R CB -0.025 30.294 30.300 0.032 0.000 0.866 154 R HN 0.213 nan 8.270 nan 0.000 0.447 155 R N -0.998 119.534 120.500 0.053 0.000 2.313 155 R HA 0.059 4.399 4.340 0.000 0.000 0.199 155 R C 0.764 177.098 176.300 0.057 0.000 0.958 155 R CA 0.536 56.664 56.100 0.048 0.000 1.047 155 R CB 0.325 30.647 30.300 0.036 0.000 0.955 155 R HN 0.467 nan 8.270 nan 0.000 0.481 156 G N 1.850 110.694 108.800 0.073 0.000 2.256 156 G HA2 -0.270 3.691 3.960 0.000 0.000 0.272 156 G HA3 -0.270 3.691 3.960 0.000 0.000 0.272 156 G C -0.005 174.934 174.900 0.066 0.000 1.076 156 G CA -0.267 44.881 45.100 0.080 0.000 0.882 156 G HN 0.257 nan 8.290 nan 0.000 0.497 157 I N 0.320 120.926 120.570 0.060 0.000 2.416 157 I HA 0.166 4.336 4.170 0.000 0.000 0.288 157 I C 1.177 177.324 176.117 0.051 0.000 1.051 157 I CA -0.458 60.871 61.300 0.048 0.000 1.375 157 I CB 1.023 39.048 38.000 0.041 0.000 1.407 157 I HN 0.185 nan 8.210 nan 0.000 0.516 158 K N 5.335 125.761 120.400 0.043 0.000 2.472 158 K HA 0.129 4.449 4.320 0.000 0.000 0.280 158 K C 0.884 177.506 176.600 0.035 0.000 1.028 158 K CA 1.099 57.410 56.287 0.040 0.000 1.045 158 K CB 0.216 32.734 32.500 0.031 0.000 0.902 158 K HN 0.946 nan 8.250 nan 0.000 0.478 159 G N 4.112 112.935 108.800 0.037 0.000 2.278 159 G HA2 -0.174 3.786 3.960 0.000 0.000 0.210 159 G HA3 -0.174 3.786 3.960 0.000 0.000 0.210 159 G C 0.576 175.502 174.900 0.042 0.000 1.000 159 G CA -0.265 44.853 45.100 0.030 0.000 0.635 159 G HN 0.581 nan 8.290 nan 0.000 0.495 160 K N 1.584 122.019 120.400 0.058 0.000 2.458 160 K HA 0.456 4.776 4.320 0.000 0.000 0.194 160 K C 1.195 177.858 176.600 0.105 0.000 1.024 160 K CA 0.927 57.262 56.287 0.079 0.000 1.108 160 K CB -0.062 32.484 32.500 0.077 0.000 0.846 160 K HN 1.782 nan 8.250 nan 0.000 0.518 161 G N 1.542 110.395 108.800 0.088 0.000 2.675 161 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 161 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 161 G C -1.256 173.714 174.900 0.116 0.000 1.215 161 G CA -0.943 44.213 45.100 0.094 0.000 0.777 161 G HN 0.092 nan 8.290 nan 0.000 0.638 162 D N 0.471 120.898 120.400 0.045 0.000 2.345 162 D HA 0.478 5.118 4.640 0.000 0.000 0.247 162 D C 0.663 177.079 176.300 0.194 0.000 1.108 162 D CA 0.615 54.655 54.000 0.068 0.000 0.894 162 D CB 1.289 41.994 40.800 -0.159 0.000 1.203 162 D HN 0.339 nan 8.370 nan 0.000 0.430 163 T N 1.104 115.780 114.554 0.203 0.000 2.837 163 T HA 0.205 4.555 4.350 0.000 0.000 0.285 163 T C 0.247 174.872 174.700 -0.125 0.000 0.984 163 T CA -0.597 61.624 62.100 0.201 0.000 1.049 163 T CB 1.145 70.161 68.868 0.247 0.000 0.947 163 T HN -0.012 nan 8.240 nan 0.000 0.472 164 V N 5.133 124.691 119.914 -0.593 0.000 2.540 164 V HA 0.152 4.272 4.120 0.000 0.000 0.297 164 V C 0.530 176.436 176.094 -0.313 0.000 1.024 164 V CA 0.700 62.437 62.300 -0.939 0.000 1.105 164 V CB 0.096 31.194 31.823 -1.208 0.000 0.938 164 V HN 0.839 nan 8.190 nan 0.000 0.482 165 E N 2.451 122.559 120.200 -0.153 0.000 2.429 165 E HA 0.590 4.940 4.350 0.000 0.000 0.276 165 E C 0.618 177.286 176.600 0.112 0.000 0.953 165 E CA -0.379 56.071 56.400 0.084 0.000 0.787 165 E CB 2.022 31.877 29.700 0.258 0.000 1.307 165 E HN 0.525 nan 8.360 nan 0.000 0.458 166 A N 1.035 123.895 122.820 0.068 0.000 1.969 166 A HA -0.067 4.253 4.320 0.000 0.000 0.218 166 A C 1.861 179.485 177.584 0.066 0.000 1.169 166 A CA 1.768 53.833 52.037 0.047 0.000 0.635 166 A CB -0.865 18.148 19.000 0.022 0.000 0.810 166 A HN 0.694 nan 8.150 nan 0.000 0.445 167 G N -1.994 106.841 108.800 0.058 0.000 2.564 167 G HA2 -0.097 3.863 3.960 0.000 0.000 0.216 167 G HA3 -0.097 3.863 3.960 0.000 0.000 0.216 167 G C 0.943 175.759 174.900 -0.141 0.000 1.124 167 G CA 0.720 45.786 45.100 -0.056 0.000 0.764 167 G HN 0.474 nan 8.290 nan 0.000 0.550 168 F N 0.328 120.287 119.950 0.015 0.000 2.749 168 F HA 0.346 4.873 4.527 0.000 0.000 0.300 168 F C 1.504 177.321 175.800 0.029 0.000 1.103 168 F CA -0.535 57.496 58.000 0.053 0.000 1.342 168 F CB 0.256 39.344 39.000 0.148 0.000 1.098 168 F HN -0.176 nan 8.300 nan 0.000 0.586 169 R N 1.288 121.870 120.500 0.137 0.000 2.758 169 R HA 0.021 4.361 4.340 0.000 0.000 0.263 169 R C 0.696 177.032 176.300 0.060 0.000 1.010 169 R CA 0.215 56.361 56.100 0.076 0.000 1.114 169 R CB 0.088 30.410 30.300 0.037 0.000 0.985 169 R HN 0.205 nan 8.270 nan 0.000 0.439 170 S N 1.840 117.570 115.700 0.050 0.000 2.632 170 S HA 0.438 4.908 4.470 0.000 0.000 0.271 170 S C -2.400 172.216 174.600 0.025 0.000 1.260 170 S CA -1.493 56.731 58.200 0.040 0.000 1.010 170 S CB 1.151 64.376 63.200 0.042 0.000 0.965 170 S HN 0.269 nan 8.310 nan 0.000 0.534 171 P HA 0.108 nan 4.420 nan 0.000 0.261 171 P C 0.897 178.206 177.300 0.015 0.000 1.183 171 P CA 0.169 63.277 63.100 0.013 0.000 0.761 171 P CB 0.052 31.759 31.700 0.012 0.000 0.785 172 T N 3.305 117.866 114.554 0.011 0.000 2.592 172 T HA -0.319 4.031 4.350 0.000 0.000 0.267 172 T C 1.757 176.465 174.700 0.014 0.000 1.060 172 T CA 2.348 64.455 62.100 0.012 0.000 1.167 172 T CB -0.673 68.201 68.868 0.009 0.000 0.863 172 T HN 0.511 nan 8.240 nan 0.000 0.431 173 A N -0.276 122.551 122.820 0.011 0.000 2.084 173 A HA -0.032 4.288 4.320 0.000 0.000 0.221 173 A C 2.263 179.856 177.584 0.015 0.000 1.161 173 A CA 1.646 53.690 52.037 0.011 0.000 0.653 173 A CB -0.328 18.676 19.000 0.007 0.000 0.802 173 A HN 0.455 nan 8.150 nan 0.000 0.457 174 V N -1.522 118.403 119.914 0.019 0.000 3.562 174 V HA 0.133 4.253 4.120 0.000 0.000 0.270 174 V C 1.043 177.155 176.094 0.031 0.000 1.418 174 V CA -0.192 62.123 62.300 0.024 0.000 1.033 174 V CB -0.311 31.526 31.823 0.023 0.000 0.820 174 V HN 0.552 nan 8.190 nan 0.000 0.441 175 R N 1.250 121.767 120.500 0.028 0.000 2.486 175 R HA 0.136 4.476 4.340 0.000 0.000 0.304 175 R C 1.353 177.674 176.300 0.035 0.000 0.913 175 R CA 1.425 57.543 56.100 0.030 0.000 1.124 175 R CB -0.276 30.039 30.300 0.025 0.000 0.891 175 R HN 0.552 nan 8.270 nan 0.000 0.410 176 G N 3.109 111.931 108.800 0.038 0.000 2.195 176 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 176 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 176 G C -0.105 174.833 174.900 0.063 0.000 0.984 176 G CA 0.228 45.354 45.100 0.044 0.000 0.633 176 G HN 0.577 nan 8.290 nan 0.000 0.525 177 K N 0.961 121.401 120.400 0.067 0.000 2.270 177 K HA 0.290 4.610 4.320 0.000 0.000 0.276 177 K C 0.672 177.347 176.600 0.124 0.000 1.023 177 K CA -0.696 55.652 56.287 0.102 0.000 0.955 177 K CB 0.522 33.071 32.500 0.082 0.000 0.975 177 K HN 0.383 nan 8.250 nan 0.000 0.471 178 H N 4.507 123.626 119.070 0.082 0.000 2.852 178 H HA -0.007 4.549 4.556 0.000 0.000 0.362 178 H C -1.616 173.755 175.328 0.071 0.000 1.122 178 H CA -1.120 54.980 56.048 0.087 0.000 1.419 178 H CB 1.074 30.914 29.762 0.129 0.000 1.401 178 H HN 0.431 nan 8.280 nan 0.000 0.609 179 P HA -0.162 nan 4.420 nan 0.000 0.223 179 P C 1.244 178.623 177.300 0.131 0.000 1.144 179 P CA 1.552 64.650 63.100 -0.003 0.000 0.783 179 P CB 0.064 31.713 31.700 -0.086 0.000 0.771 180 S N -1.561 114.377 115.700 0.397 0.000 2.489 180 S HA 0.173 4.643 4.470 0.000 0.000 0.228 180 S C 1.789 176.394 174.600 0.008 0.000 0.995 180 S CA 1.014 59.340 58.200 0.210 0.000 0.934 180 S CB -1.012 62.357 63.200 0.281 0.000 0.771 180 S HN 0.316 nan 8.310 nan 0.000 0.522 181 G N -0.026 108.810 108.800 0.060 0.000 2.238 181 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 181 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 181 G C 0.007 174.883 174.900 -0.040 0.000 0.996 181 G CA -0.292 44.779 45.100 -0.049 0.000 0.632 181 G HN 0.491 nan 8.290 nan 0.000 0.503 182 F N 2.066 122.045 119.950 0.048 0.000 2.506 182 F HA 0.432 4.959 4.527 0.000 0.000 0.351 182 F C 0.968 176.793 175.800 0.041 0.000 1.136 182 F CA -0.152 57.856 58.000 0.012 0.000 1.298 182 F CB 0.630 39.595 39.000 -0.059 0.000 1.145 182 F HN -0.068 nan 8.300 nan 0.000 0.593 183 E N 2.890 123.260 120.200 0.283 0.000 2.227 183 E HA 0.159 4.509 4.350 0.000 0.000 0.282 183 E C -0.508 176.163 176.600 0.118 0.000 1.015 183 E CA -0.368 56.127 56.400 0.160 0.000 0.823 183 E CB 1.247 31.013 29.700 0.111 0.000 1.081 183 E HN 0.583 nan 8.360 nan 0.000 0.396 184 E N 0.971 121.225 120.200 0.090 0.000 2.319 184 E HA 0.368 4.718 4.350 0.000 0.000 0.268 184 E C -0.635 175.970 176.600 0.009 0.000 1.050 184 E CA -0.599 55.823 56.400 0.036 0.000 0.878 184 E CB 1.640 31.374 29.700 0.057 0.000 1.066 184 E HN 0.085 nan 8.360 nan 0.000 0.406 185 V N 2.682 122.578 119.914 -0.029 0.000 2.524 185 V HA 0.219 4.339 4.120 0.000 0.000 0.297 185 V C -0.284 175.771 176.094 -0.065 0.000 1.035 185 V CA -0.833 61.446 62.300 -0.035 0.000 0.867 185 V CB 1.567 33.366 31.823 -0.040 0.000 1.004 185 V HN 0.550 nan 8.190 nan 0.000 0.426 186 R N 3.189 123.650 120.500 -0.064 0.000 2.370 186 R HA 0.499 4.839 4.340 0.000 0.000 0.309 186 R C -0.880 175.285 176.300 -0.225 0.000 1.059 186 R CA 0.243 56.263 56.100 -0.133 0.000 0.981 186 R CB 1.035 31.285 30.300 -0.083 0.000 0.972 186 R HN 0.536 nan 8.270 nan 0.000 0.437 187 V N 5.800 125.528 119.914 -0.309 0.000 2.540 187 V HA 0.322 4.442 4.120 0.000 0.000 0.302 187 V C -0.197 175.647 176.094 -0.417 0.000 1.035 187 V CA -0.379 61.750 62.300 -0.286 0.000 0.873 187 V CB 1.741 33.479 31.823 -0.141 0.000 0.992 187 V HN 0.984 nan 8.190 nan 0.000 0.428 188 H N 5.589 124.655 119.070 -0.007 0.000 2.750 188 H HA 0.296 4.852 4.556 0.000 0.000 0.263 188 H C 0.480 175.805 175.328 -0.006 0.000 0.964 188 H CA 0.614 56.659 56.048 -0.005 0.000 1.205 188 H CB 0.716 30.477 29.762 -0.002 0.000 1.454 188 H HN 0.829 nan 8.280 nan 0.000 0.503 189 N N -1.143 117.604 118.700 0.079 0.000 3.449 189 N HA 0.067 4.807 4.740 0.000 0.000 0.312 189 N C 0.284 175.803 175.510 0.015 0.000 1.582 189 N CA -0.521 52.555 53.050 0.044 0.000 0.850 189 N CB 1.661 40.180 38.487 0.052 0.000 1.822 189 N HN -0.260 nan 8.380 nan 0.000 0.577 190 V N 0.597 120.517 119.914 0.009 0.000 2.453 190 V HA -0.131 3.989 4.120 0.000 0.000 0.247 190 V C 1.404 177.498 176.094 0.000 0.000 1.048 190 V CA 1.598 63.897 62.300 -0.001 0.000 1.049 190 V CB -0.751 31.071 31.823 -0.003 0.000 0.672 190 V HN 0.611 nan 8.190 nan 0.000 0.457 191 D N 0.202 120.607 120.400 0.008 0.000 2.309 191 D HA -0.148 4.492 4.640 0.000 0.000 0.212 191 D C 1.655 177.961 176.300 0.010 0.000 0.968 191 D CA 0.974 54.979 54.000 0.009 0.000 0.882 191 D CB -0.171 40.636 40.800 0.013 0.000 0.918 191 D HN 0.437 nan 8.370 nan 0.000 0.503 192 D N 0.179 120.587 120.400 0.014 0.000 2.312 192 D HA -0.032 4.608 4.640 0.000 0.000 0.211 192 D C 2.170 178.464 176.300 -0.010 0.000 0.964 192 D CA 0.130 54.137 54.000 0.011 0.000 0.877 192 D CB 0.105 40.914 40.800 0.015 0.000 0.924 192 D HN 0.296 nan 8.370 nan 0.000 0.515 193 L N 0.493 121.706 121.223 -0.016 0.000 2.376 193 L HA -0.006 4.334 4.340 0.000 0.000 0.219 193 L C 1.164 178.022 176.870 -0.019 0.000 1.133 193 L CA 0.342 55.166 54.840 -0.027 0.000 0.816 193 L CB -0.141 41.899 42.059 -0.030 0.000 0.933 193 L HN -0.101 nan 8.230 nan 0.000 0.449 194 E N 0.313 120.507 120.200 -0.010 0.000 2.265 194 E HA 0.226 4.576 4.350 0.000 0.000 0.272 194 E C 0.836 177.433 176.600 -0.004 0.000 1.067 194 E CA 0.648 57.044 56.400 -0.007 0.000 0.900 194 E CB 0.344 30.043 29.700 -0.002 0.000 1.017 194 E HN 0.293 nan 8.360 nan 0.000 0.431 195 G N 2.840 111.637 108.800 -0.005 0.000 2.184 195 G HA2 -0.229 3.731 3.960 0.000 0.000 0.206 195 G HA3 -0.229 3.731 3.960 0.000 0.000 0.206 195 G C -0.009 174.889 174.900 -0.003 0.000 0.995 195 G CA -0.066 45.033 45.100 -0.001 0.000 0.651 195 G HN 0.497 nan 8.290 nan 0.000 0.511 196 V N 2.128 122.036 119.914 -0.010 0.000 2.432 196 V HA 0.410 4.530 4.120 0.000 0.000 0.271 196 V C 0.197 176.284 176.094 -0.011 0.000 1.046 196 V CA -0.425 61.866 62.300 -0.016 0.000 0.945 196 V CB 1.665 33.467 31.823 -0.036 0.000 0.992 196 V HN 0.349 nan 8.190 nan 0.000 0.471 197 D N 4.554 124.956 120.400 0.004 0.000 2.374 197 D HA 0.144 4.784 4.640 0.000 0.000 0.240 197 D C 1.380 177.698 176.300 0.031 0.000 1.229 197 D CA 0.260 54.272 54.000 0.021 0.000 0.895 197 D CB 1.480 42.302 40.800 0.036 0.000 1.046 197 D HN 0.619 nan 8.370 nan 0.000 0.498 198 G N 3.627 112.435 108.800 0.013 0.000 2.501 198 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 198 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 198 G C 1.089 176.064 174.900 0.126 0.000 1.114 198 G CA 0.348 45.454 45.100 0.010 0.000 0.757 198 G HN 0.470 nan 8.290 nan 0.000 0.559 199 D N -0.397 120.086 120.400 0.138 0.000 2.162 199 D HA -0.004 4.636 4.640 0.000 0.000 0.205 199 D C 2.427 178.881 176.300 0.256 0.000 0.964 199 D CA 1.070 55.175 54.000 0.174 0.000 0.847 199 D CB -0.155 40.693 40.800 0.080 0.000 0.988 199 D HN 0.186 nan 8.370 nan 0.000 0.480 200 T N 0.436 115.117 114.554 0.213 0.000 2.983 200 T HA 0.057 4.407 4.350 0.000 0.000 0.250 200 T C 0.473 175.394 174.700 0.368 0.000 1.037 200 T CA 0.423 62.648 62.100 0.208 0.000 1.142 200 T CB 0.517 69.447 68.868 0.103 0.000 0.876 200 T HN 0.097 nan 8.240 nan 0.000 0.455 201 E N 0.328 120.672 120.200 0.239 0.000 2.227 201 E HA 0.708 5.058 4.350 0.000 0.000 0.268 201 E C -1.001 175.432 176.600 -0.278 0.000 0.907 201 E CA -0.850 55.609 56.400 0.099 0.000 0.786 201 E CB 2.131 31.844 29.700 0.022 0.000 1.191 201 E HN 0.244 nan 8.360 nan 0.000 0.411 202 A N 1.608 124.148 122.820 -0.466 0.000 2.354 202 A HA 0.674 4.994 4.320 0.000 0.000 0.321 202 A C -1.009 176.380 177.584 -0.325 0.000 1.125 202 A CA -0.673 50.936 52.037 -0.713 0.000 0.799 202 A CB 1.679 20.076 19.000 -1.005 0.000 1.293 202 A HN 0.378 nan 8.150 nan 0.000 0.452 203 V N 0.724 120.474 119.914 -0.273 0.000 2.715 203 V HA 0.685 4.805 4.120 0.000 0.000 0.310 203 V C -0.217 175.793 176.094 -0.141 0.000 1.054 203 V CA -0.742 61.456 62.300 -0.170 0.000 0.928 203 V CB 1.781 33.520 31.823 -0.142 0.000 1.007 203 V HN 0.924 nan 8.190 nan 0.000 0.437 204 R N 5.205 125.641 120.500 -0.108 0.000 2.388 204 R HA 0.548 4.888 4.340 0.000 0.000 0.314 204 R C -0.987 175.252 176.300 -0.102 0.000 0.959 204 R CA -0.574 55.477 56.100 -0.082 0.000 0.851 204 R CB 1.085 31.358 30.300 -0.046 0.000 1.168 204 R HN 0.718 nan 8.270 nan 0.000 0.472 205 I N 4.138 124.656 120.570 -0.086 0.000 2.533 205 I HA 0.128 4.298 4.170 0.000 0.000 0.284 205 I C 0.953 177.019 176.117 -0.085 0.000 1.109 205 I CA -0.144 61.099 61.300 -0.096 0.000 1.412 205 I CB 1.249 39.216 38.000 -0.055 0.000 1.396 205 I HN 0.713 nan 8.210 nan 0.000 0.543 206 A N 4.835 127.572 122.820 -0.139 0.000 2.586 206 A HA 0.025 4.345 4.320 0.000 0.000 0.231 206 A C 1.502 179.092 177.584 0.011 0.000 1.055 206 A CA 0.476 52.482 52.037 -0.053 0.000 0.756 206 A CB 0.175 19.194 19.000 0.032 0.000 0.988 206 A HN 0.937 nan 8.150 nan 0.000 0.509 207 S N 1.651 117.368 115.700 0.029 0.000 2.402 207 S HA -0.167 4.303 4.470 0.000 0.000 0.229 207 S C 1.572 176.195 174.600 0.037 0.000 1.021 207 S CA 1.441 59.659 58.200 0.030 0.000 0.974 207 S CB -0.312 62.906 63.200 0.029 0.000 0.800 207 S HN 0.743 nan 8.310 nan 0.000 0.484 208 K N 0.937 121.370 120.400 0.054 0.000 2.152 208 K HA 0.046 4.366 4.320 0.000 0.000 0.206 208 K C 0.294 176.923 176.600 0.049 0.000 1.048 208 K CA 0.693 57.011 56.287 0.052 0.000 0.933 208 K CB -0.580 31.957 32.500 0.062 0.000 0.721 208 K HN 0.283 nan 8.250 nan 0.000 0.447 209 V N 1.903 121.852 119.914 0.059 0.000 2.720 209 V HA -0.037 4.083 4.120 0.000 0.000 0.307 209 V C 1.073 177.184 176.094 0.029 0.000 1.071 209 V CA 0.090 62.417 62.300 0.047 0.000 1.199 209 V CB 0.614 32.462 31.823 0.041 0.000 0.900 209 V HN 0.309 nan 8.190 nan 0.000 0.494 210 G N 2.783 111.598 108.800 0.024 0.000 2.562 210 G HA2 0.455 4.415 3.960 0.000 0.000 0.275 210 G HA3 0.455 4.415 3.960 0.000 0.000 0.275 210 G C 1.038 175.947 174.900 0.015 0.000 1.196 210 G CA -0.052 45.059 45.100 0.018 0.000 0.908 210 G HN 1.039 nan 8.290 nan 0.000 0.524 211 A N 0.437 123.266 122.820 0.014 0.000 1.892 211 A HA -0.171 4.149 4.320 0.000 0.000 0.218 211 A C 2.350 179.939 177.584 0.008 0.000 1.188 211 A CA 2.137 54.182 52.037 0.012 0.000 0.631 211 A CB -0.586 18.422 19.000 0.013 0.000 0.822 211 A HN 0.716 nan 8.150 nan 0.000 0.447 212 R N -0.290 120.215 120.500 0.008 0.000 2.096 212 R HA -0.210 4.130 4.340 0.000 0.000 0.240 212 R C 2.293 178.595 176.300 0.004 0.000 1.139 212 R CA 2.200 58.303 56.100 0.006 0.000 0.952 212 R CB -0.295 30.008 30.300 0.006 0.000 0.854 212 R HN 0.548 nan 8.270 nan 0.000 0.436 213 K N -0.033 120.371 120.400 0.007 0.000 2.155 213 K HA -0.083 4.237 4.320 0.000 0.000 0.203 213 K C 2.238 178.839 176.600 0.002 0.000 1.052 213 K CA 0.909 57.200 56.287 0.007 0.000 0.948 213 K CB 0.083 32.592 32.500 0.014 0.000 0.728 213 K HN 0.158 nan 8.250 nan 0.000 0.448 214 R N 0.658 121.160 120.500 0.003 0.000 2.080 214 R HA -0.190 4.150 4.340 0.000 0.000 0.236 214 R C 2.292 178.586 176.300 -0.010 0.000 1.137 214 R CA 1.980 58.078 56.100 -0.004 0.000 0.943 214 R CB -0.293 30.008 30.300 0.002 0.000 0.846 214 R HN 0.365 nan 8.270 nan 0.000 0.431 215 E N 0.763 120.959 120.200 -0.007 0.000 2.070 215 E HA -0.264 4.086 4.350 0.000 0.000 0.197 215 E C 2.031 178.622 176.600 -0.015 0.000 1.004 215 E CA 1.533 57.926 56.400 -0.011 0.000 0.805 215 E CB 0.085 29.780 29.700 -0.007 0.000 0.744 215 E HN 0.271 nan 8.360 nan 0.000 0.451 216 R N -0.029 120.465 120.500 -0.011 0.000 2.066 216 R HA -0.063 4.277 4.340 0.000 0.000 0.232 216 R C 2.579 178.869 176.300 -0.017 0.000 1.131 216 R CA 1.494 57.587 56.100 -0.012 0.000 0.955 216 R CB -0.279 30.017 30.300 -0.007 0.000 0.851 216 R HN 0.296 nan 8.270 nan 0.000 0.432 217 I N 0.911 121.471 120.570 -0.017 0.000 2.226 217 I HA -0.265 3.905 4.170 0.000 0.000 0.245 217 I C 2.055 178.151 176.117 -0.035 0.000 1.100 217 I CA 1.469 62.754 61.300 -0.025 0.000 1.374 217 I CB -0.310 37.675 38.000 -0.026 0.000 1.057 217 I HN 0.244 nan 8.210 nan 0.000 0.413 218 E N 0.642 120.821 120.200 -0.036 0.000 2.153 218 E HA -0.260 4.090 4.350 0.000 0.000 0.194 218 E C 2.041 178.614 176.600 -0.045 0.000 0.988 218 E CA 1.497 57.870 56.400 -0.046 0.000 0.811 218 E CB -0.041 29.633 29.700 -0.045 0.000 0.746 218 E HN 0.650 nan 8.360 nan 0.000 0.466 219 E N 0.766 120.944 120.200 -0.035 0.000 2.122 219 E HA -0.153 4.197 4.350 0.000 0.000 0.190 219 E C 1.798 178.380 176.600 -0.031 0.000 0.977 219 E CA 0.786 57.166 56.400 -0.033 0.000 0.820 219 E CB -0.056 29.629 29.700 -0.026 0.000 0.770 219 E HN 0.136 nan 8.360 nan 0.000 0.462 220 E N 0.323 120.505 120.200 -0.029 0.000 2.371 220 E HA 0.011 4.361 4.350 0.000 0.000 0.194 220 E C 1.864 178.444 176.600 -0.034 0.000 1.012 220 E CA 0.628 57.012 56.400 -0.027 0.000 0.860 220 E CB 0.082 29.769 29.700 -0.022 0.000 0.811 220 E HN 0.412 nan 8.360 nan 0.000 0.502 221 A N 1.224 124.019 122.820 -0.043 0.000 1.855 221 A HA -0.229 4.091 4.320 0.000 0.000 0.215 221 A C 2.026 179.577 177.584 -0.056 0.000 1.191 221 A CA 1.617 53.621 52.037 -0.055 0.000 0.613 221 A CB -0.533 18.425 19.000 -0.069 0.000 0.829 221 A HN 0.357 nan 8.150 nan 0.000 0.442 222 E N 0.014 120.181 120.200 -0.055 0.000 2.085 222 E HA -0.258 4.092 4.350 0.000 0.000 0.194 222 E C 1.091 177.668 176.600 -0.038 0.000 0.994 222 E CA 1.571 57.941 56.400 -0.051 0.000 0.801 222 E CB -0.255 29.415 29.700 -0.049 0.000 0.743 222 E HN 0.539 nan 8.360 nan 0.000 0.453 223 D N -0.302 120.078 120.400 -0.032 0.000 2.310 223 D HA -0.088 4.552 4.640 0.000 0.000 0.212 223 D C 1.070 177.356 176.300 -0.022 0.000 0.965 223 D CA 1.049 55.035 54.000 -0.025 0.000 0.879 223 D CB 0.204 40.991 40.800 -0.021 0.000 0.921 223 D HN 0.312 nan 8.370 nan 0.000 0.510 224 A N -0.260 122.543 122.820 -0.028 0.000 2.387 224 A HA 0.451 4.771 4.320 0.000 0.000 0.234 224 A C 1.516 179.085 177.584 -0.025 0.000 1.253 224 A CA 0.589 52.611 52.037 -0.024 0.000 0.894 224 A CB 0.100 19.083 19.000 -0.028 0.000 0.963 224 A HN 0.140 nan 8.150 nan 0.000 0.508 225 G N -0.107 108.676 108.800 -0.028 0.000 2.221 225 G HA2 -0.226 3.734 3.960 0.000 0.000 0.265 225 G HA3 -0.226 3.734 3.960 0.000 0.000 0.265 225 G C -0.070 174.806 174.900 -0.041 0.000 1.041 225 G CA 0.535 45.620 45.100 -0.024 0.000 0.807 225 G HN 0.525 nan 8.290 nan 0.000 0.502 226 I N -0.112 120.416 120.570 -0.071 0.000 2.404 226 I HA 0.401 4.571 4.170 0.000 0.000 0.293 226 I C 0.803 176.823 176.117 -0.162 0.000 0.992 226 I CA -1.038 60.186 61.300 -0.126 0.000 1.149 226 I CB 1.595 39.523 38.000 -0.119 0.000 1.315 226 I HN 0.196 nan 8.210 nan 0.000 0.446 227 R N 5.324 125.668 120.500 -0.260 0.000 2.441 227 R HA 0.497 4.837 4.340 0.000 0.000 0.284 227 R C -1.349 174.796 176.300 -0.259 0.000 1.070 227 R CA -0.360 55.589 56.100 -0.252 0.000 1.047 227 R CB 1.248 31.357 30.300 -0.318 0.000 1.016 227 R HN 0.455 nan 8.270 nan 0.000 0.477 228 V N 7.254 127.061 119.914 -0.178 0.000 2.328 228 V HA 0.104 4.224 4.120 0.000 0.000 0.278 228 V C 1.342 177.360 176.094 -0.127 0.000 1.021 228 V CA -0.402 61.809 62.300 -0.147 0.000 0.838 228 V CB 1.392 33.152 31.823 -0.104 0.000 0.999 228 V HN 0.888 nan 8.190 nan 0.000 0.447 229 L N 3.592 124.730 121.223 -0.142 0.000 2.079 229 L HA -0.093 4.247 4.340 0.000 0.000 0.210 229 L C 1.182 178.048 176.870 -0.008 0.000 1.081 229 L CA 1.208 55.988 54.840 -0.100 0.000 0.752 229 L CB -0.167 41.826 42.059 -0.111 0.000 0.896 229 L HN 0.870 nan 8.230 nan 0.000 0.433 230 N N -0.138 118.560 118.700 -0.003 0.000 2.976 230 N HA 0.266 5.006 4.740 0.000 0.000 0.255 230 N C -2.774 172.760 175.510 0.040 0.000 1.312 230 N CA -1.477 51.599 53.050 0.043 0.000 0.897 230 N CB 0.325 38.833 38.487 0.035 0.000 1.184 230 N HN 0.050 nan 8.380 nan 0.000 0.497 231 P HA 0.200 nan 4.420 nan 0.000 0.279 231 P C -0.294 177.044 177.300 0.063 0.000 1.252 231 P CA -0.032 63.062 63.100 -0.010 0.000 0.811 231 P CB 1.090 32.716 31.700 -0.122 0.000 1.035 232 T N 1.907 116.464 114.554 0.005 0.000 2.897 232 T HA 0.230 4.580 4.350 0.000 0.000 0.294 232 T C -0.463 174.250 174.700 0.021 0.000 1.004 232 T CA 0.465 62.609 62.100 0.074 0.000 1.106 232 T CB -0.161 68.722 68.868 0.025 0.000 0.949 232 T HN 0.189 nan 8.240 nan 0.000 0.520 233 Y N 1.982 122.281 120.300 -0.003 0.000 2.369 233 Y HA 0.463 5.013 4.550 0.000 0.000 0.337 233 Y C 0.192 176.091 175.900 -0.001 0.000 0.961 233 Y CA -0.804 57.295 58.100 -0.001 0.000 1.186 233 Y CB 0.693 39.154 38.460 0.001 0.000 1.139 233 Y HN 0.309 nan 8.280 nan 0.000 0.494 234 V N 3.125 123.074 119.914 0.058 0.000 2.834 234 V HA 0.389 4.509 4.120 0.000 0.000 0.313 234 V C -0.541 175.581 176.094 0.047 0.000 1.060 234 V CA -1.247 61.078 62.300 0.041 0.000 0.989 234 V CB 1.799 33.624 31.823 0.002 0.000 1.041 234 V HN 0.550 nan 8.190 nan 0.000 0.459 235 E N 1.885 122.108 120.200 0.038 0.000 2.130 235 E HA 0.561 4.911 4.350 0.000 0.000 0.284 235 E C -0.602 176.009 176.600 0.019 0.000 1.018 235 E CA -0.209 56.212 56.400 0.034 0.000 0.817 235 E CB 1.258 30.976 29.700 0.030 0.000 1.078 235 E HN 0.362 nan 8.360 nan 0.000 0.396 236 V N 0.000 119.924 119.914 0.016 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.304 62.300 0.007 0.000 1.235 236 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556