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 3cce_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 62.109 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 1.741 121.955 120.200 0.024 0.000 2.288 96 E HA 0.730 5.080 4.350 0.000 0.000 0.268 96 E C -1.076 175.553 176.600 0.048 0.000 0.885 96 E CA -1.097 55.322 56.400 0.032 0.000 0.767 96 E CB 1.799 31.517 29.700 0.030 0.000 1.220 96 E HN 0.175 nan 8.360 nan 0.000 0.427 97 L N 1.817 123.080 121.223 0.066 0.000 2.417 97 L HA 0.271 4.611 4.340 0.000 0.000 0.268 97 L C 0.036 177.003 176.870 0.161 0.000 1.158 97 L CA 0.030 54.941 54.840 0.118 0.000 0.819 97 L CB 0.715 42.853 42.059 0.132 0.000 1.112 97 L HN 0.622 nan 8.230 nan 0.000 0.458 98 Q N 1.540 121.437 119.800 0.162 0.000 2.309 98 Q HA 0.510 4.850 4.340 0.000 0.000 0.273 98 Q C -1.077 174.851 176.000 -0.119 0.000 1.040 98 Q CA -0.734 55.117 55.803 0.081 0.000 0.834 98 Q CB 2.541 31.292 28.738 0.021 0.000 1.345 98 Q HN 0.752 nan 8.270 nan 0.000 0.414 99 A N 2.488 125.064 122.820 -0.406 0.000 2.388 99 A HA 0.420 4.740 4.320 0.000 0.000 0.257 99 A C -0.165 177.201 177.584 -0.364 0.000 1.095 99 A CA -0.159 51.387 52.037 -0.818 0.000 0.791 99 A CB 0.394 18.775 19.000 -1.032 0.000 1.029 99 A HN 0.673 nan 8.150 nan 0.000 0.489 100 R N 0.847 121.163 120.500 -0.307 0.000 2.615 100 R HA 0.494 4.834 4.340 0.000 0.000 0.270 100 R C 0.986 177.194 176.300 -0.152 0.000 1.081 100 R CA 0.863 56.859 56.100 -0.172 0.000 1.154 100 R CB 0.388 30.610 30.300 -0.130 0.000 1.063 100 R HN 1.554 nan 8.270 nan 0.000 0.519 101 G N 0.671 109.408 108.800 -0.105 0.000 2.750 101 G HA2 -0.272 3.688 3.960 0.000 0.000 0.228 101 G HA3 -0.272 3.688 3.960 0.000 0.000 0.228 101 G C -0.347 174.506 174.900 -0.078 0.000 1.367 101 G CA -0.773 44.274 45.100 -0.089 0.000 0.871 101 G HN 0.494 nan 8.290 nan 0.000 0.560 102 L N 1.456 122.638 121.223 -0.068 0.000 2.391 102 L HA 0.229 4.570 4.340 0.000 0.000 0.249 102 L C 2.063 178.909 176.870 -0.041 0.000 1.308 102 L CA 0.118 54.932 54.840 -0.043 0.000 1.209 102 L CB -0.434 41.607 42.059 -0.030 0.000 1.401 102 L HN 0.688 nan 8.230 nan 0.000 0.416 103 T N -0.505 114.023 114.554 -0.043 0.000 2.746 103 T HA -0.120 4.230 4.350 0.000 0.000 0.267 103 T C 1.529 176.241 174.700 0.020 0.000 1.039 103 T CA 1.324 63.408 62.100 -0.027 0.000 1.142 103 T CB 0.037 68.884 68.868 -0.035 0.000 0.866 103 T HN 0.462 nan 8.240 nan 0.000 0.444 104 E N 1.102 121.318 120.200 0.028 0.000 2.502 104 E HA 0.103 4.453 4.350 0.000 0.000 0.194 104 E C 0.677 177.320 176.600 0.072 0.000 1.062 104 E CA 0.036 56.465 56.400 0.048 0.000 0.867 104 E CB -0.099 29.621 29.700 0.033 0.000 0.888 104 E HN 0.474 nan 8.360 nan 0.000 0.510 105 K N 1.558 122.013 120.400 0.092 0.000 2.484 105 K HA 0.034 4.354 4.320 0.000 0.000 0.280 105 K C -0.515 176.235 176.600 0.250 0.000 1.013 105 K CA 0.542 56.920 56.287 0.153 0.000 1.029 105 K CB 0.463 33.058 32.500 0.160 0.000 0.902 105 K HN -0.210 nan 8.250 nan 0.000 0.481 106 T N 6.818 121.440 114.554 0.112 0.000 2.829 106 T HA 0.374 4.724 4.350 0.000 0.000 0.280 106 T C -2.417 172.111 174.700 -0.287 0.000 0.999 106 T CA -1.362 60.684 62.100 -0.089 0.000 0.983 106 T CB 1.599 70.421 68.868 -0.076 0.000 0.968 106 T HN 0.572 nan 8.240 nan 0.000 0.446 107 P HA 0.234 nan 4.420 nan 0.000 0.274 107 P C -1.112 176.002 177.300 -0.309 0.000 1.246 107 P CA -0.502 62.163 63.100 -0.725 0.000 0.795 107 P CB 0.720 31.715 31.700 -1.175 0.000 1.006 108 D N 2.002 122.300 120.400 -0.170 0.000 2.443 108 D HA 0.278 4.918 4.640 0.000 0.000 0.221 108 D C -0.341 175.906 176.300 -0.088 0.000 1.097 108 D CA -0.302 53.638 54.000 -0.099 0.000 0.865 108 D CB 0.584 41.355 40.800 -0.049 0.000 1.034 108 D HN 0.242 nan 8.370 nan 0.000 0.511 109 L N 1.550 122.718 121.223 -0.092 0.000 2.331 109 L HA 0.283 4.623 4.340 0.000 0.000 0.275 109 L C 1.073 177.916 176.870 -0.045 0.000 1.022 109 L CA -0.942 53.857 54.840 -0.068 0.000 0.812 109 L CB 1.836 43.848 42.059 -0.078 0.000 1.257 109 L HN 0.450 nan 8.230 nan 0.000 0.435 110 S N -0.331 115.351 115.700 -0.031 0.000 2.584 110 S HA 0.039 4.509 4.470 0.000 0.000 0.270 110 S C 0.570 175.156 174.600 -0.023 0.000 1.346 110 S CA -0.679 57.507 58.200 -0.022 0.000 1.018 110 S CB 0.993 64.184 63.200 -0.015 0.000 0.899 110 S HN 0.596 nan 8.310 nan 0.000 0.542 111 D N 0.904 121.292 120.400 -0.019 0.000 2.158 111 D HA -0.127 4.513 4.640 0.000 0.000 0.197 111 D C 1.736 178.027 176.300 -0.015 0.000 0.995 111 D CA 1.676 55.665 54.000 -0.018 0.000 0.846 111 D CB -0.287 40.504 40.800 -0.014 0.000 0.941 111 D HN 0.820 nan 8.370 nan 0.000 0.456 112 E N 0.679 120.872 120.200 -0.012 0.000 2.106 112 E HA -0.130 4.220 4.350 0.000 0.000 0.192 112 E C 1.290 177.885 176.600 -0.008 0.000 0.984 112 E CA 1.109 57.504 56.400 -0.008 0.000 0.806 112 E CB -0.029 29.667 29.700 -0.006 0.000 0.750 112 E HN 0.103 nan 8.360 nan 0.000 0.458 113 D N -0.412 119.981 120.400 -0.011 0.000 2.149 113 D HA -0.032 4.608 4.640 0.000 0.000 0.201 113 D C 1.691 177.982 176.300 -0.016 0.000 0.972 113 D CA 1.356 55.349 54.000 -0.011 0.000 0.835 113 D CB -0.367 40.424 40.800 -0.014 0.000 0.966 113 D HN 0.290 nan 8.370 nan 0.000 0.476 114 A N 0.721 123.527 122.820 -0.024 0.000 1.930 114 A HA -0.175 4.145 4.320 0.000 0.000 0.217 114 A C 2.162 179.734 177.584 -0.020 0.000 1.175 114 A CA 1.477 53.496 52.037 -0.030 0.000 0.627 114 A CB -0.433 18.545 19.000 -0.036 0.000 0.815 114 A HN 0.125 nan 8.150 nan 0.000 0.443 115 R N -0.297 120.195 120.500 -0.014 0.000 2.073 115 R HA -0.038 4.302 4.340 0.000 0.000 0.234 115 R C 1.965 178.266 176.300 0.001 0.000 1.134 115 R CA 1.562 57.658 56.100 -0.007 0.000 0.952 115 R CB -0.403 29.893 30.300 -0.006 0.000 0.850 115 R HN 0.499 nan 8.270 nan 0.000 0.433 116 L N 0.767 121.991 121.223 0.002 0.000 2.083 116 L HA -0.178 4.162 4.340 0.000 0.000 0.209 116 L C 2.492 179.373 176.870 0.018 0.000 1.083 116 L CA 0.585 55.431 54.840 0.010 0.000 0.752 116 L CB -0.427 41.637 42.059 0.008 0.000 0.899 116 L HN 0.293 nan 8.230 nan 0.000 0.433 117 L N -0.526 120.704 121.223 0.012 0.000 2.056 117 L HA -0.163 4.177 4.340 0.000 0.000 0.207 117 L C 2.406 179.298 176.870 0.037 0.000 1.078 117 L CA 1.996 56.848 54.840 0.021 0.000 0.749 117 L CB -0.678 41.382 42.059 0.001 0.000 0.901 117 L HN 0.095 nan 8.230 nan 0.000 0.433 118 T N -0.859 113.705 114.554 0.017 0.000 2.833 118 T HA -0.223 4.127 4.350 0.000 0.000 0.269 118 T C 1.727 176.471 174.700 0.073 0.000 1.054 118 T CA 1.566 63.681 62.100 0.026 0.000 1.135 118 T CB -0.130 68.735 68.868 -0.005 0.000 0.869 118 T HN 0.523 nan 8.240 nan 0.000 0.466 119 Q N 0.897 120.727 119.800 0.050 0.000 2.049 119 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 119 Q C 2.512 178.545 176.000 0.056 0.000 0.971 119 Q CA 1.034 56.865 55.803 0.046 0.000 0.833 119 Q CB -0.058 28.695 28.738 0.025 0.000 0.896 119 Q HN 0.380 nan 8.270 nan 0.000 0.434 120 R N -0.372 120.164 120.500 0.060 0.000 2.091 120 R HA -0.224 4.116 4.340 0.000 0.000 0.238 120 R C 2.497 178.836 176.300 0.065 0.000 1.136 120 R CA 1.770 57.904 56.100 0.056 0.000 0.959 120 R CB -0.511 29.822 30.300 0.056 0.000 0.856 120 R HN 0.491 nan 8.270 nan 0.000 0.437 121 H N 0.463 119.533 119.070 0.001 0.000 2.387 121 H HA -0.106 4.450 4.556 0.000 0.000 0.299 121 H C 2.040 177.366 175.328 -0.002 0.000 1.090 121 H CA 1.760 57.806 56.048 -0.003 0.000 1.332 121 H CB 0.054 29.812 29.762 -0.007 0.000 1.386 121 H HN 0.206 nan 8.280 nan 0.000 0.516 122 R N 0.309 120.862 120.500 0.088 0.000 2.055 122 R HA -0.062 4.278 4.340 0.000 0.000 0.226 122 R C 2.434 178.717 176.300 -0.029 0.000 1.135 122 R CA 1.307 57.429 56.100 0.036 0.000 0.959 122 R CB -0.069 30.274 30.300 0.072 0.000 0.854 122 R HN 0.167 nan 8.270 nan 0.000 0.431 123 V N 0.626 120.536 119.914 -0.008 0.000 2.307 123 V HA -0.031 4.089 4.120 0.000 0.000 0.245 123 V C 1.642 177.724 176.094 -0.020 0.000 1.045 123 V CA 1.431 63.726 62.300 -0.008 0.000 1.024 123 V CB -1.235 30.594 31.823 0.010 0.000 0.651 123 V HN 0.797 nan 8.190 nan 0.000 0.449 124 G N 1.176 109.957 108.800 -0.031 0.000 2.601 124 G HA2 -0.275 3.685 3.960 0.000 0.000 0.261 124 G HA3 -0.275 3.685 3.960 0.000 0.000 0.261 124 G C -0.206 174.701 174.900 0.011 0.000 1.289 124 G CA 0.503 45.580 45.100 -0.039 0.000 0.920 124 G HN 0.951 nan 8.290 nan 0.000 0.571 125 K N -1.083 119.309 120.400 -0.013 0.000 2.607 125 K HA 0.640 4.960 4.320 0.000 0.000 0.287 125 K C -3.109 173.388 176.600 -0.171 0.000 0.996 125 K CA -1.361 54.921 56.287 -0.008 0.000 0.876 125 K CB 1.677 34.229 32.500 0.087 0.000 1.496 125 K HN 0.648 nan 8.250 nan 0.000 0.415 126 P HA 0.079 nan 4.420 nan 0.000 0.275 126 P C 0.008 176.917 177.300 -0.651 0.000 1.228 126 P CA -0.232 62.492 63.100 -0.627 0.000 0.786 126 P CB 1.019 32.123 31.700 -0.994 0.000 0.927 127 Q N 0.781 120.358 119.800 -0.372 0.000 2.173 127 Q HA -0.169 4.171 4.340 0.000 0.000 0.208 127 Q C 0.151 176.097 176.000 -0.089 0.000 0.989 127 Q CA 1.148 56.842 55.803 -0.182 0.000 0.872 127 Q CB -0.518 28.161 28.738 -0.098 0.000 0.909 127 Q HN 0.518 nan 8.270 nan 0.000 0.420 128 F N 0.079 119.934 119.950 -0.158 0.000 3.080 128 F HA -0.222 4.305 4.527 0.000 0.000 0.292 128 F C -0.064 175.774 175.800 0.063 0.000 0.891 128 F CA -0.470 57.397 58.000 -0.221 0.000 1.086 128 F CB -1.462 37.269 39.000 -0.449 0.000 1.095 128 F HN 0.147 nan 8.300 nan 0.000 0.633 129 N N 1.150 119.982 118.700 0.221 0.000 2.483 129 N HA 0.218 4.958 4.740 0.000 0.000 0.269 129 N C 0.453 176.169 175.510 0.344 0.000 1.209 129 N CA -0.516 52.615 53.050 0.137 0.000 0.969 129 N CB 0.622 38.974 38.487 -0.225 0.000 1.173 129 N HN 0.294 nan 8.380 nan 0.000 0.475 130 R N 1.000 121.618 120.500 0.196 0.000 2.679 130 R HA -0.054 4.286 4.340 0.000 0.000 0.268 130 R C 0.278 176.698 176.300 0.200 0.000 1.044 130 R CA -0.253 55.906 56.100 0.098 0.000 1.105 130 R CB 0.433 30.708 30.300 -0.042 0.000 0.989 130 R HN 0.588 nan 8.270 nan 0.000 0.447 131 Q N 3.230 123.076 119.800 0.076 0.000 2.286 131 Q HA -0.109 4.231 4.340 0.000 0.000 0.290 131 Q C -0.754 175.268 176.000 0.037 0.000 1.049 131 Q CA 0.227 56.089 55.803 0.099 0.000 0.923 131 Q CB 0.525 29.279 28.738 0.027 0.000 1.183 131 Q HN 0.687 nan 8.270 nan 0.000 0.383 132 D N 0.969 121.355 120.400 -0.024 0.000 2.983 132 D HA -0.259 4.381 4.640 0.000 0.000 0.225 132 D C 0.864 176.978 176.300 -0.311 0.000 1.174 132 D CA 1.517 55.332 54.000 -0.309 0.000 0.831 132 D CB -1.420 39.257 40.800 -0.206 0.000 1.104 132 D HN 0.965 nan 8.370 nan 0.000 0.421 133 H N 0.040 119.054 119.070 -0.093 0.000 2.456 133 H HA -0.132 4.424 4.556 0.000 0.000 0.296 133 H C 1.752 177.069 175.328 -0.019 0.000 1.079 133 H CA 1.930 57.961 56.048 -0.028 0.000 1.322 133 H CB -0.511 29.282 29.762 0.051 0.000 1.388 133 H HN 0.617 nan 8.280 nan 0.000 0.538 134 H N 0.121 118.688 119.070 -0.839 0.000 2.548 134 H HA 0.227 4.783 4.556 0.000 0.000 0.268 134 H C 1.723 176.920 175.328 -0.218 0.000 0.975 134 H CA 0.293 56.021 56.048 -0.533 0.000 1.195 134 H CB 0.052 29.485 29.762 -0.548 0.000 1.397 134 H HN 0.238 nan 8.280 nan 0.000 0.572 135 K N -0.486 119.579 120.400 -0.558 0.000 2.314 135 K HA 0.099 4.419 4.320 0.000 0.000 0.198 135 K C 0.010 176.515 176.600 -0.158 0.000 1.045 135 K CA 0.361 56.454 56.287 -0.323 0.000 0.988 135 K CB 0.470 32.745 32.500 -0.374 0.000 0.783 135 K HN -0.006 nan 8.250 nan 0.000 0.484 136 K N 0.410 120.729 120.400 -0.134 0.000 2.482 136 K HA 0.199 4.519 4.320 0.000 0.000 0.251 136 K C -0.194 176.386 176.600 -0.032 0.000 0.936 136 K CA -0.280 55.966 56.287 -0.068 0.000 0.791 136 K CB 1.451 33.912 32.500 -0.065 0.000 1.213 136 K HN -0.268 nan 8.250 nan 0.000 0.428 137 K N 1.662 122.053 120.400 -0.015 0.000 2.147 137 K HA -0.145 4.175 4.320 0.000 0.000 0.205 137 K C 1.397 178.003 176.600 0.010 0.000 1.049 137 K CA 1.434 57.724 56.287 0.006 0.000 0.936 137 K CB 0.097 32.601 32.500 0.006 0.000 0.722 137 K HN 0.526 nan 8.250 nan 0.000 0.446 138 R N 0.507 121.007 120.500 -0.001 0.000 2.235 138 R HA 0.006 4.346 4.340 0.000 0.000 0.213 138 R C 0.177 176.478 176.300 0.002 0.000 1.059 138 R CA 0.488 56.587 56.100 -0.001 0.000 0.997 138 R CB -0.121 30.174 30.300 -0.009 0.000 0.884 138 R HN -0.151 nan 8.270 nan 0.000 0.462 139 V N 3.255 123.173 119.914 0.005 0.000 2.348 139 V HA 0.129 4.249 4.120 0.000 0.000 0.270 139 V C 0.346 176.475 176.094 0.059 0.000 1.037 139 V CA -0.596 61.712 62.300 0.015 0.000 0.872 139 V CB 1.159 32.980 31.823 -0.002 0.000 1.002 139 V HN 0.439 nan 8.190 nan 0.000 0.464 140 S N 2.977 118.703 115.700 0.043 0.000 2.614 140 S HA 0.097 4.567 4.470 0.000 0.000 0.265 140 S C 1.368 175.995 174.600 0.046 0.000 1.303 140 S CA 0.338 58.568 58.200 0.051 0.000 1.000 140 S CB 1.280 64.493 63.200 0.022 0.000 0.935 140 S HN 0.688 nan 8.310 nan 0.000 0.551 141 T N 1.107 115.656 114.554 -0.008 0.000 2.881 141 T HA -0.043 4.307 4.350 0.000 0.000 0.270 141 T C 1.074 175.724 174.700 -0.084 0.000 1.068 141 T CA 1.302 63.295 62.100 -0.179 0.000 1.131 141 T CB -0.668 68.091 68.868 -0.182 0.000 0.871 141 T HN 0.759 nan 8.240 nan 0.000 0.479 142 S N 0.960 116.654 115.700 -0.010 0.000 2.558 142 S HA -0.011 4.459 4.470 0.000 0.000 0.291 142 S C -0.298 174.349 174.600 0.077 0.000 1.306 142 S CA -0.614 57.611 58.200 0.040 0.000 1.056 142 S CB -0.036 63.179 63.200 0.024 0.000 0.836 142 S HN 0.529 nan 8.310 nan 0.000 0.504 143 W N 6.516 127.800 121.300 -0.027 0.000 2.356 143 W HA 0.321 4.981 4.660 0.000 0.000 0.311 143 W C -0.494 176.014 176.519 -0.018 0.000 1.328 143 W CA -0.617 56.717 57.345 -0.017 0.000 1.251 143 W CB 0.412 29.855 29.460 -0.029 0.000 1.280 143 W HN 0.575 nan 8.180 nan 0.000 0.524 144 R N 5.079 125.000 120.500 -0.965 0.000 2.621 144 R HA 0.202 4.542 4.340 0.000 0.000 0.292 144 R C -0.497 175.058 176.300 -1.242 0.000 0.969 144 R CA -1.101 54.521 56.100 -0.797 0.000 0.887 144 R CB 2.132 32.187 30.300 -0.409 0.000 1.180 144 R HN 0.527 nan 8.270 nan 0.000 0.450 145 K N 4.471 124.456 120.400 -0.692 0.000 2.412 145 K HA 0.134 4.454 4.320 0.000 0.000 0.284 145 K C -1.901 174.525 176.600 -0.290 0.000 1.046 145 K CA -1.141 54.922 56.287 -0.372 0.000 0.999 145 K CB 0.518 33.002 32.500 -0.027 0.000 0.941 145 K HN 0.223 nan 8.250 nan 0.000 0.474 146 P HA 0.025 nan 4.420 nan 0.000 0.265 146 P C -0.590 176.676 177.300 -0.056 0.000 1.222 146 P CA -0.111 62.909 63.100 -0.133 0.000 0.767 146 P CB 0.801 32.466 31.700 -0.058 0.000 0.801 147 R N 2.172 122.636 120.500 -0.061 0.000 2.308 147 R HA 0.147 4.487 4.340 0.000 0.000 0.202 147 R C 1.338 177.627 176.300 -0.019 0.000 0.898 147 R CA -0.029 56.052 56.100 -0.032 0.000 1.046 147 R CB -0.534 29.743 30.300 -0.038 0.000 1.026 147 R HN 0.501 nan 8.270 nan 0.000 0.512 148 G N 1.982 110.768 108.800 -0.023 0.000 2.265 148 G HA2 -0.071 3.889 3.960 0.000 0.000 0.240 148 G HA3 -0.071 3.889 3.960 0.000 0.000 0.240 148 G C 0.742 175.641 174.900 -0.002 0.000 1.270 148 G CA -0.287 44.805 45.100 -0.014 0.000 0.901 148 G HN 0.091 nan 8.290 nan 0.000 0.507 149 Q N 1.548 121.347 119.800 -0.001 0.000 2.135 149 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 149 Q C 2.295 178.299 176.000 0.008 0.000 0.981 149 Q CA 1.161 56.966 55.803 0.005 0.000 0.856 149 Q CB -0.058 28.682 28.738 0.003 0.000 0.902 149 Q HN 0.716 nan 8.270 nan 0.000 0.425 150 L N 0.301 121.527 121.223 0.006 0.000 2.667 150 L HA 0.188 4.528 4.340 0.000 0.000 0.232 150 L C 0.854 177.731 176.870 0.012 0.000 1.138 150 L CA -0.396 54.449 54.840 0.009 0.000 0.921 150 L CB 0.345 42.407 42.059 0.005 0.000 1.180 150 L HN -0.116 nan 8.230 nan 0.000 0.487 151 S N 0.882 116.589 115.700 0.011 0.000 2.596 151 S HA -0.032 4.438 4.470 0.000 0.000 0.298 151 S C 1.480 176.098 174.600 0.030 0.000 1.255 151 S CA -0.296 57.913 58.200 0.016 0.000 1.083 151 S CB 0.428 63.636 63.200 0.013 0.000 0.837 151 S HN 0.167 nan 8.310 nan 0.000 0.499 152 K N 4.272 124.691 120.400 0.032 0.000 2.026 152 K HA -0.165 4.155 4.320 0.000 0.000 0.208 152 K C 2.129 178.766 176.600 0.061 0.000 1.048 152 K CA 1.720 58.032 56.287 0.042 0.000 0.929 152 K CB -0.731 31.793 32.500 0.040 0.000 0.713 152 K HN 0.868 nan 8.250 nan 0.000 0.439 153 Q N 0.948 120.793 119.800 0.075 0.000 2.084 153 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 153 Q C 2.311 178.383 176.000 0.120 0.000 0.978 153 Q CA 1.302 57.172 55.803 0.112 0.000 0.844 153 Q CB 0.023 28.848 28.738 0.144 0.000 0.898 153 Q HN 0.186 nan 8.270 nan 0.000 0.426 154 R N 0.233 120.788 120.500 0.093 0.000 2.091 154 R HA -0.120 4.220 4.340 0.000 0.000 0.238 154 R C 1.841 178.190 176.300 0.082 0.000 1.136 154 R CA 1.582 57.736 56.100 0.090 0.000 0.959 154 R CB -0.020 30.313 30.300 0.056 0.000 0.856 154 R HN 0.209 nan 8.270 nan 0.000 0.437 155 R N -0.809 119.730 120.500 0.065 0.000 2.339 155 R HA 0.026 4.366 4.340 0.000 0.000 0.199 155 R C 0.957 177.294 176.300 0.062 0.000 1.018 155 R CA 0.570 56.704 56.100 0.056 0.000 1.036 155 R CB 0.129 30.455 30.300 0.042 0.000 0.899 155 R HN 0.557 nan 8.270 nan 0.000 0.473 156 G N 1.334 110.182 108.800 0.080 0.000 2.153 156 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 156 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 156 G C 0.221 175.162 174.900 0.069 0.000 0.994 156 G CA -0.186 44.964 45.100 0.084 0.000 0.698 156 G HN 0.296 nan 8.290 nan 0.000 0.521 157 I N 0.868 121.475 120.570 0.061 0.000 2.668 157 I HA 0.048 4.218 4.170 0.000 0.000 0.285 157 I C 1.312 177.460 176.117 0.051 0.000 1.168 157 I CA 0.186 61.516 61.300 0.049 0.000 1.424 157 I CB 0.645 38.671 38.000 0.043 0.000 1.377 157 I HN 0.110 nan 8.210 nan 0.000 0.560 158 K N 5.722 126.147 120.400 0.042 0.000 2.453 158 K HA 0.086 4.406 4.320 0.000 0.000 0.280 158 K C 0.931 177.551 176.600 0.033 0.000 1.045 158 K CA 1.056 57.365 56.287 0.037 0.000 1.059 158 K CB 0.135 32.652 32.500 0.028 0.000 0.901 158 K HN 0.958 nan 8.250 nan 0.000 0.475 159 G N 4.141 112.961 108.800 0.033 0.000 2.253 159 G HA2 -0.168 3.792 3.960 0.000 0.000 0.209 159 G HA3 -0.168 3.792 3.960 0.000 0.000 0.209 159 G C 0.546 175.470 174.900 0.040 0.000 0.997 159 G CA -0.300 44.817 45.100 0.027 0.000 0.640 159 G HN 0.587 nan 8.290 nan 0.000 0.496 160 K N 1.502 121.937 120.400 0.057 0.000 2.476 160 K HA 0.455 4.775 4.320 0.000 0.000 0.196 160 K C 1.187 177.849 176.600 0.103 0.000 1.025 160 K CA 0.803 57.139 56.287 0.081 0.000 1.138 160 K CB -0.046 32.504 32.500 0.083 0.000 0.860 160 K HN 1.747 nan 8.250 nan 0.000 0.515 161 G N 1.801 110.645 108.800 0.074 0.000 2.721 161 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 161 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 161 G C -1.080 173.866 174.900 0.076 0.000 1.236 161 G CA -0.897 44.240 45.100 0.061 0.000 0.786 161 G HN 0.161 nan 8.290 nan 0.000 0.616 162 D N 0.417 120.806 120.400 -0.018 0.000 2.382 162 D HA 0.427 5.067 4.640 0.000 0.000 0.245 162 D C 0.725 177.096 176.300 0.118 0.000 1.120 162 D CA 0.810 54.825 54.000 0.025 0.000 0.890 162 D CB 1.522 42.235 40.800 -0.146 0.000 1.201 162 D HN 0.469 nan 8.370 nan 0.000 0.433 163 T N 0.908 115.576 114.554 0.189 0.000 2.837 163 T HA 0.218 4.568 4.350 0.000 0.000 0.285 163 T C 0.139 174.785 174.700 -0.089 0.000 0.984 163 T CA -0.749 61.442 62.100 0.151 0.000 1.049 163 T CB 0.781 69.813 68.868 0.273 0.000 0.947 163 T HN 0.041 nan 8.240 nan 0.000 0.472 164 V N 5.948 125.471 119.914 -0.651 0.000 2.584 164 V HA 0.150 4.270 4.120 0.000 0.000 0.303 164 V C 0.556 176.495 176.094 -0.258 0.000 1.035 164 V CA 0.774 62.544 62.300 -0.884 0.000 1.172 164 V CB -0.138 30.992 31.823 -1.154 0.000 0.896 164 V HN 0.882 nan 8.190 nan 0.000 0.486 165 E N 2.315 122.466 120.200 -0.081 0.000 2.390 165 E HA 0.568 4.918 4.350 0.000 0.000 0.277 165 E C 0.577 177.250 176.600 0.122 0.000 0.939 165 E CA -0.345 56.123 56.400 0.114 0.000 0.769 165 E CB 1.977 31.833 29.700 0.260 0.000 1.251 165 E HN 0.537 nan 8.360 nan 0.000 0.450 166 A N 1.453 124.305 122.820 0.054 0.000 2.019 166 A HA -0.092 4.228 4.320 0.000 0.000 0.219 166 A C 1.875 179.483 177.584 0.040 0.000 1.164 166 A CA 1.865 53.921 52.037 0.033 0.000 0.644 166 A CB -0.839 18.167 19.000 0.011 0.000 0.805 166 A HN 0.709 nan 8.150 nan 0.000 0.449 167 G N -1.908 106.899 108.800 0.012 0.000 2.527 167 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 167 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 167 G C 1.063 175.865 174.900 -0.163 0.000 1.117 167 G CA 0.785 45.826 45.100 -0.098 0.000 0.759 167 G HN 0.499 nan 8.290 nan 0.000 0.556 168 F N 0.448 120.398 119.950 0.000 0.000 2.743 168 F HA 0.298 4.825 4.527 0.000 0.000 0.297 168 F C 1.521 177.329 175.800 0.014 0.000 1.131 168 F CA -0.366 57.654 58.000 0.034 0.000 1.426 168 F CB 0.248 39.306 39.000 0.097 0.000 1.116 168 F HN -0.175 nan 8.300 nan 0.000 0.583 169 R N 1.440 122.021 120.500 0.136 0.000 2.697 169 R HA 0.003 4.343 4.340 0.000 0.000 0.265 169 R C 0.659 176.995 176.300 0.060 0.000 1.009 169 R CA 0.185 56.329 56.100 0.073 0.000 1.099 169 R CB 0.020 30.340 30.300 0.034 0.000 0.965 169 R HN 0.178 nan 8.270 nan 0.000 0.428 170 S N 2.344 118.074 115.700 0.051 0.000 2.617 170 S HA 0.371 4.841 4.470 0.000 0.000 0.269 170 S C -2.335 172.281 174.600 0.028 0.000 1.292 170 S CA -1.391 56.834 58.200 0.042 0.000 1.010 170 S CB 0.865 64.090 63.200 0.042 0.000 0.944 170 S HN 0.281 nan 8.310 nan 0.000 0.536 171 P HA 0.171 nan 4.420 nan 0.000 0.262 171 P C 0.801 178.112 177.300 0.017 0.000 1.199 171 P CA 0.016 63.126 63.100 0.016 0.000 0.763 171 P CB 0.133 31.842 31.700 0.015 0.000 0.790 172 T N 2.957 117.519 114.554 0.014 0.000 2.653 172 T HA -0.318 4.032 4.350 0.000 0.000 0.267 172 T C 1.753 176.462 174.700 0.016 0.000 1.037 172 T CA 2.289 64.397 62.100 0.014 0.000 1.159 172 T CB -0.651 68.223 68.868 0.010 0.000 0.859 172 T HN 0.505 nan 8.240 nan 0.000 0.449 173 A N -0.010 122.818 122.820 0.014 0.000 2.076 173 A HA 0.015 4.335 4.320 0.000 0.000 0.220 173 A C 2.291 179.886 177.584 0.018 0.000 1.160 173 A CA 1.405 53.450 52.037 0.014 0.000 0.653 173 A CB -0.303 18.703 19.000 0.009 0.000 0.801 173 A HN 0.445 nan 8.150 nan 0.000 0.455 174 V N -1.447 118.480 119.914 0.022 0.000 3.612 174 V HA 0.138 4.258 4.120 0.000 0.000 0.268 174 V C 1.063 177.177 176.094 0.035 0.000 1.365 174 V CA -0.214 62.102 62.300 0.028 0.000 1.044 174 V CB -0.396 31.442 31.823 0.026 0.000 0.820 174 V HN 0.531 nan 8.190 nan 0.000 0.444 175 R N 1.416 121.934 120.500 0.031 0.000 2.486 175 R HA 0.158 4.498 4.340 0.000 0.000 0.304 175 R C 1.347 177.669 176.300 0.037 0.000 0.913 175 R CA 1.395 57.515 56.100 0.032 0.000 1.124 175 R CB -0.265 30.050 30.300 0.026 0.000 0.891 175 R HN 0.571 nan 8.270 nan 0.000 0.410 176 G N 3.008 111.832 108.800 0.040 0.000 2.176 176 G HA2 -0.301 3.660 3.960 0.000 0.000 0.253 176 G HA3 -0.301 3.660 3.960 0.000 0.000 0.253 176 G C 0.003 174.943 174.900 0.068 0.000 0.979 176 G CA 0.257 45.386 45.100 0.048 0.000 0.641 176 G HN 0.577 nan 8.290 nan 0.000 0.530 177 K N 0.545 120.988 120.400 0.073 0.000 2.202 177 K HA 0.319 4.639 4.320 0.000 0.000 0.264 177 K C 0.549 177.227 176.600 0.130 0.000 1.010 177 K CA -0.698 55.654 56.287 0.108 0.000 0.940 177 K CB 0.443 32.997 32.500 0.090 0.000 0.983 177 K HN 0.367 nan 8.250 nan 0.000 0.475 178 H N 3.948 123.073 119.070 0.091 0.000 2.707 178 H HA 0.035 4.591 4.556 0.000 0.000 0.359 178 H C -1.692 173.688 175.328 0.087 0.000 1.113 178 H CA -1.499 54.607 56.048 0.096 0.000 1.422 178 H CB 1.275 31.119 29.762 0.137 0.000 1.443 178 H HN 0.411 nan 8.280 nan 0.000 0.591 179 P HA -0.193 nan 4.420 nan 0.000 0.220 179 P C 1.305 178.649 177.300 0.073 0.000 1.144 179 P CA 1.598 64.646 63.100 -0.086 0.000 0.800 179 P CB 0.081 31.684 31.700 -0.162 0.000 0.772 180 S N -1.506 114.407 115.700 0.355 0.000 2.453 180 S HA 0.126 4.596 4.470 0.000 0.000 0.231 180 S C 1.807 176.453 174.600 0.076 0.000 1.005 180 S CA 1.144 59.521 58.200 0.296 0.000 0.949 180 S CB -1.077 62.413 63.200 0.484 0.000 0.774 180 S HN 0.330 nan 8.310 nan 0.000 0.510 181 G N -0.176 108.688 108.800 0.108 0.000 2.231 181 G HA2 -0.170 3.790 3.960 0.000 0.000 0.206 181 G HA3 -0.170 3.790 3.960 0.000 0.000 0.206 181 G C -0.004 174.893 174.900 -0.005 0.000 0.996 181 G CA -0.283 44.807 45.100 -0.017 0.000 0.645 181 G HN 0.486 nan 8.290 nan 0.000 0.498 182 F N 1.855 121.850 119.950 0.075 0.000 2.450 182 F HA 0.484 5.011 4.527 0.000 0.000 0.339 182 F C 0.954 176.785 175.800 0.051 0.000 1.146 182 F CA -0.260 57.760 58.000 0.032 0.000 1.267 182 F CB 0.666 39.647 39.000 -0.033 0.000 1.178 182 F HN -0.101 nan 8.300 nan 0.000 0.585 183 E N 2.391 122.765 120.200 0.290 0.000 2.227 183 E HA 0.152 4.502 4.350 0.000 0.000 0.282 183 E C -0.570 176.097 176.600 0.111 0.000 1.015 183 E CA -0.363 56.133 56.400 0.160 0.000 0.823 183 E CB 1.230 30.998 29.700 0.114 0.000 1.081 183 E HN 0.559 nan 8.360 nan 0.000 0.396 184 E N 1.203 121.450 120.200 0.079 0.000 2.301 184 E HA 0.324 4.674 4.350 0.000 0.000 0.275 184 E C -0.642 175.960 176.600 0.004 0.000 1.030 184 E CA -0.551 55.862 56.400 0.022 0.000 0.852 184 E CB 1.750 31.475 29.700 0.041 0.000 1.060 184 E HN 0.087 nan 8.360 nan 0.000 0.401 185 V N 3.416 123.311 119.914 -0.033 0.000 2.443 185 V HA 0.246 4.366 4.120 0.000 0.000 0.293 185 V C -0.040 176.024 176.094 -0.050 0.000 1.021 185 V CA -0.753 61.530 62.300 -0.028 0.000 0.848 185 V CB 1.514 33.317 31.823 -0.033 0.000 0.998 185 V HN 0.561 nan 8.190 nan 0.000 0.424 186 R N 3.294 123.771 120.500 -0.039 0.000 2.267 186 R HA 0.569 4.909 4.340 0.000 0.000 0.319 186 R C -0.855 175.370 176.300 -0.124 0.000 1.067 186 R CA -0.050 55.995 56.100 -0.091 0.000 0.936 186 R CB 1.252 31.517 30.300 -0.059 0.000 1.006 186 R HN 0.553 nan 8.270 nan 0.000 0.452 187 V N 5.478 125.271 119.914 -0.202 0.000 2.513 187 V HA 0.303 4.423 4.120 0.000 0.000 0.299 187 V C -0.133 175.782 176.094 -0.298 0.000 1.035 187 V CA -0.250 61.954 62.300 -0.160 0.000 0.889 187 V CB 1.714 33.484 31.823 -0.089 0.000 0.988 187 V HN 0.974 nan 8.190 nan 0.000 0.440 188 H N 5.677 124.740 119.070 -0.012 0.000 3.058 188 H HA 0.305 4.861 4.556 0.000 0.000 0.258 188 H C 0.257 175.579 175.328 -0.009 0.000 1.015 188 H CA 0.398 56.441 56.048 -0.009 0.000 1.210 188 H CB 0.803 30.562 29.762 -0.005 0.000 1.481 188 H HN 0.817 nan 8.280 nan 0.000 0.492 189 N N -0.701 118.056 118.700 0.095 0.000 2.934 189 N HA 0.059 4.799 4.740 0.000 0.000 0.253 189 N C 0.463 175.985 175.510 0.021 0.000 1.466 189 N CA -0.486 52.593 53.050 0.049 0.000 0.858 189 N CB 2.022 40.538 38.487 0.049 0.000 1.459 189 N HN -0.273 nan 8.380 nan 0.000 0.532 190 V N 0.347 120.267 119.914 0.010 0.000 2.407 190 V HA -0.215 3.905 4.120 0.000 0.000 0.248 190 V C 1.533 177.628 176.094 0.002 0.000 1.055 190 V CA 2.058 64.357 62.300 -0.000 0.000 1.049 190 V CB -0.885 30.936 31.823 -0.003 0.000 0.662 190 V HN 0.716 nan 8.190 nan 0.000 0.455 191 D N -0.351 120.054 120.400 0.008 0.000 2.310 191 D HA -0.135 4.505 4.640 0.000 0.000 0.212 191 D C 1.712 178.019 176.300 0.011 0.000 0.965 191 D CA 0.636 54.640 54.000 0.008 0.000 0.879 191 D CB -0.070 40.736 40.800 0.009 0.000 0.921 191 D HN 0.352 nan 8.370 nan 0.000 0.510 192 D N -0.386 120.026 120.400 0.019 0.000 2.312 192 D HA -0.027 4.613 4.640 0.000 0.000 0.211 192 D C 1.679 177.982 176.300 0.005 0.000 0.964 192 D CA 0.301 54.316 54.000 0.025 0.000 0.877 192 D CB 0.140 40.971 40.800 0.052 0.000 0.924 192 D HN 0.323 nan 8.370 nan 0.000 0.515 193 L N 0.373 121.592 121.223 -0.006 0.000 2.552 193 L HA 0.054 4.394 4.340 0.000 0.000 0.227 193 L C 1.012 177.874 176.870 -0.013 0.000 1.146 193 L CA 0.202 55.031 54.840 -0.018 0.000 0.858 193 L CB 0.001 42.045 42.059 -0.025 0.000 0.969 193 L HN -0.120 nan 8.230 nan 0.000 0.451 194 E N 0.133 120.330 120.200 -0.005 0.000 2.223 194 E HA 0.271 4.621 4.350 0.000 0.000 0.282 194 E C 0.896 177.496 176.600 -0.000 0.000 1.046 194 E CA 0.606 57.004 56.400 -0.003 0.000 0.857 194 E CB 0.604 30.304 29.700 -0.000 0.000 1.055 194 E HN 0.259 nan 8.360 nan 0.000 0.409 195 G N 2.797 111.597 108.800 -0.001 0.000 2.194 195 G HA2 -0.248 3.712 3.960 0.000 0.000 0.236 195 G HA3 -0.248 3.712 3.960 0.000 0.000 0.236 195 G C 0.117 175.018 174.900 0.002 0.000 0.987 195 G CA 0.038 45.139 45.100 0.002 0.000 0.635 195 G HN 0.499 nan 8.290 nan 0.000 0.520 196 V N 1.661 121.573 119.914 -0.004 0.000 2.530 196 V HA 0.475 4.595 4.120 0.000 0.000 0.282 196 V C 0.176 176.268 176.094 -0.004 0.000 1.048 196 V CA -0.182 62.113 62.300 -0.008 0.000 0.997 196 V CB 1.723 33.530 31.823 -0.026 0.000 0.987 196 V HN 0.341 nan 8.190 nan 0.000 0.477 197 D N 3.860 124.265 120.400 0.009 0.000 2.359 197 D HA 0.295 4.935 4.640 0.000 0.000 0.230 197 D C 1.149 177.471 176.300 0.038 0.000 1.118 197 D CA -0.136 53.879 54.000 0.025 0.000 0.844 197 D CB 1.661 42.484 40.800 0.039 0.000 1.059 197 D HN 0.598 nan 8.370 nan 0.000 0.493 198 G N 3.220 112.037 108.800 0.027 0.000 2.708 198 G HA2 -0.181 3.779 3.960 0.000 0.000 0.210 198 G HA3 -0.181 3.779 3.960 0.000 0.000 0.210 198 G C 0.944 175.938 174.900 0.156 0.000 1.141 198 G CA 0.101 45.221 45.100 0.035 0.000 0.788 198 G HN 0.437 nan 8.290 nan 0.000 0.531 199 D N -0.093 120.399 120.400 0.154 0.000 2.269 199 D HA -0.013 4.627 4.640 0.000 0.000 0.220 199 D C 2.847 179.281 176.300 0.223 0.000 0.962 199 D CA 1.716 55.814 54.000 0.164 0.000 0.884 199 D CB -0.052 40.793 40.800 0.075 0.000 1.023 199 D HN 0.405 nan 8.370 nan 0.000 0.484 200 T N -2.199 112.480 114.554 0.208 0.000 3.034 200 T HA 0.192 4.542 4.350 0.000 0.000 0.248 200 T C 0.773 175.698 174.700 0.375 0.000 1.040 200 T CA -0.123 62.102 62.100 0.208 0.000 1.107 200 T CB 0.404 69.333 68.868 0.102 0.000 0.932 200 T HN -0.090 nan 8.240 nan 0.000 0.474 201 E N 1.149 121.494 120.200 0.240 0.000 2.204 201 E HA 0.686 5.036 4.350 0.000 0.000 0.276 201 E C -0.927 175.554 176.600 -0.198 0.000 0.974 201 E CA -0.897 55.562 56.400 0.098 0.000 0.815 201 E CB 1.874 31.590 29.700 0.026 0.000 1.119 201 E HN 0.506 nan 8.360 nan 0.000 0.393 202 A N 2.200 124.801 122.820 -0.364 0.000 2.354 202 A HA 0.618 4.939 4.320 0.000 0.000 0.321 202 A C -0.973 176.423 177.584 -0.313 0.000 1.125 202 A CA -0.645 51.004 52.037 -0.647 0.000 0.799 202 A CB 1.623 20.065 19.000 -0.930 0.000 1.293 202 A HN 0.414 nan 8.150 nan 0.000 0.452 203 V N 1.265 121.010 119.914 -0.282 0.000 2.513 203 V HA 0.601 4.721 4.120 0.000 0.000 0.299 203 V C -0.090 175.911 176.094 -0.156 0.000 1.035 203 V CA -0.627 61.567 62.300 -0.177 0.000 0.889 203 V CB 1.635 33.372 31.823 -0.144 0.000 0.988 203 V HN 0.888 nan 8.190 nan 0.000 0.440 204 R N 5.700 126.128 120.500 -0.121 0.000 2.371 204 R HA 0.529 4.869 4.340 0.000 0.000 0.312 204 R C -0.779 175.451 176.300 -0.116 0.000 0.980 204 R CA -0.577 55.463 56.100 -0.100 0.000 0.867 204 R CB 0.898 31.158 30.300 -0.067 0.000 1.163 204 R HN 0.701 nan 8.270 nan 0.000 0.492 205 I N 3.718 124.224 120.570 -0.106 0.000 2.618 205 I HA 0.059 4.229 4.170 0.000 0.000 0.284 205 I C 1.000 177.038 176.117 -0.132 0.000 1.146 205 I CA 0.007 61.234 61.300 -0.121 0.000 1.425 205 I CB 1.101 39.054 38.000 -0.079 0.000 1.383 205 I HN 0.670 nan 8.210 nan 0.000 0.562 206 A N 4.776 127.467 122.820 -0.216 0.000 2.520 206 A HA 0.082 4.402 4.320 0.000 0.000 0.235 206 A C 1.451 178.999 177.584 -0.059 0.000 1.065 206 A CA 0.363 52.295 52.037 -0.175 0.000 0.764 206 A CB 0.201 19.053 19.000 -0.246 0.000 1.002 206 A HN 0.936 nan 8.150 nan 0.000 0.502 207 S N 1.712 117.398 115.700 -0.022 0.000 2.368 207 S HA -0.209 4.261 4.470 0.000 0.000 0.225 207 S C 1.777 176.384 174.600 0.012 0.000 1.030 207 S CA 1.514 59.714 58.200 -0.000 0.000 0.999 207 S CB -0.414 62.792 63.200 0.009 0.000 0.844 207 S HN 0.780 nan 8.310 nan 0.000 0.459 208 K N 1.050 121.467 120.400 0.027 0.000 2.160 208 K HA -0.022 4.298 4.320 0.000 0.000 0.206 208 K C 0.024 176.644 176.600 0.034 0.000 1.047 208 K CA 0.815 57.124 56.287 0.037 0.000 0.930 208 K CB -0.596 31.939 32.500 0.057 0.000 0.720 208 K HN 0.304 nan 8.250 nan 0.000 0.450 209 V N 1.787 121.721 119.914 0.033 0.000 2.644 209 V HA -0.025 4.095 4.120 0.000 0.000 0.305 209 V C 1.013 177.116 176.094 0.015 0.000 1.053 209 V CA 0.307 62.623 62.300 0.026 0.000 1.186 209 V CB 0.608 32.438 31.823 0.013 0.000 0.895 209 V HN 0.372 nan 8.190 nan 0.000 0.490 210 G N 3.085 111.894 108.800 0.015 0.000 2.572 210 G HA2 0.437 4.397 3.960 0.000 0.000 0.261 210 G HA3 0.437 4.397 3.960 0.000 0.000 0.261 210 G C 1.031 175.935 174.900 0.007 0.000 1.197 210 G CA -0.047 45.060 45.100 0.011 0.000 0.870 210 G HN 1.050 nan 8.290 nan 0.000 0.548 211 A N 0.696 123.521 122.820 0.007 0.000 1.940 211 A HA -0.123 4.197 4.320 0.000 0.000 0.219 211 A C 2.330 179.915 177.584 0.002 0.000 1.176 211 A CA 1.946 53.987 52.037 0.006 0.000 0.631 211 A CB -0.442 18.563 19.000 0.008 0.000 0.814 211 A HN 0.713 nan 8.150 nan 0.000 0.446 212 R N -0.156 120.346 120.500 0.003 0.000 2.082 212 R HA -0.180 4.160 4.340 0.000 0.000 0.234 212 R C 2.279 178.579 176.300 -0.000 0.000 1.136 212 R CA 2.083 58.184 56.100 0.002 0.000 0.935 212 R CB -0.338 29.964 30.300 0.003 0.000 0.842 212 R HN 0.500 nan 8.270 nan 0.000 0.430 213 K N 0.090 120.491 120.400 0.002 0.000 2.211 213 K HA -0.103 4.217 4.320 0.000 0.000 0.203 213 K C 2.237 178.834 176.600 -0.004 0.000 1.050 213 K CA 0.992 57.280 56.287 0.002 0.000 0.945 213 K CB 0.063 32.568 32.500 0.008 0.000 0.732 213 K HN 0.165 nan 8.250 nan 0.000 0.451 214 R N 0.521 121.018 120.500 -0.006 0.000 2.081 214 R HA -0.154 4.186 4.340 0.000 0.000 0.235 214 R C 2.236 178.524 176.300 -0.019 0.000 1.131 214 R CA 1.761 57.853 56.100 -0.014 0.000 0.960 214 R CB -0.131 30.162 30.300 -0.011 0.000 0.856 214 R HN 0.353 nan 8.270 nan 0.000 0.436 215 E N 0.643 120.834 120.200 -0.014 0.000 2.085 215 E HA -0.228 4.122 4.350 0.000 0.000 0.194 215 E C 1.960 178.548 176.600 -0.019 0.000 0.994 215 E CA 1.255 57.645 56.400 -0.017 0.000 0.801 215 E CB 0.145 29.838 29.700 -0.012 0.000 0.743 215 E HN 0.251 nan 8.360 nan 0.000 0.453 216 R N 0.108 120.599 120.500 -0.014 0.000 2.066 216 R HA -0.085 4.255 4.340 0.000 0.000 0.232 216 R C 2.557 178.846 176.300 -0.018 0.000 1.131 216 R CA 1.570 57.661 56.100 -0.014 0.000 0.955 216 R CB -0.318 29.977 30.300 -0.008 0.000 0.851 216 R HN 0.267 nan 8.270 nan 0.000 0.432 217 I N 0.940 121.498 120.570 -0.020 0.000 2.127 217 I HA -0.288 3.882 4.170 0.000 0.000 0.241 217 I C 2.200 178.295 176.117 -0.038 0.000 1.075 217 I CA 1.525 62.809 61.300 -0.027 0.000 1.334 217 I CB -0.344 37.638 38.000 -0.029 0.000 1.040 217 I HN 0.255 nan 8.210 nan 0.000 0.405 218 E N 0.743 120.918 120.200 -0.041 0.000 2.049 218 E HA -0.304 4.046 4.350 0.000 0.000 0.198 218 E C 2.055 178.626 176.600 -0.049 0.000 1.007 218 E CA 1.942 58.311 56.400 -0.052 0.000 0.809 218 E CB -0.216 29.451 29.700 -0.055 0.000 0.749 218 E HN 0.648 nan 8.360 nan 0.000 0.450 219 E N 0.911 121.088 120.200 -0.039 0.000 2.106 219 E HA -0.240 4.110 4.350 0.000 0.000 0.192 219 E C 1.951 178.532 176.600 -0.032 0.000 0.984 219 E CA 1.257 57.637 56.400 -0.035 0.000 0.806 219 E CB -0.088 29.596 29.700 -0.027 0.000 0.750 219 E HN 0.047 nan 8.360 nan 0.000 0.458 220 E N 0.969 121.151 120.200 -0.029 0.000 2.150 220 E HA -0.063 4.287 4.350 0.000 0.000 0.193 220 E C 1.897 178.478 176.600 -0.032 0.000 0.985 220 E CA 1.348 57.733 56.400 -0.026 0.000 0.814 220 E CB -0.245 29.442 29.700 -0.022 0.000 0.752 220 E HN 0.429 nan 8.360 nan 0.000 0.466 221 A N 0.461 123.255 122.820 -0.042 0.000 1.930 221 A HA -0.188 4.132 4.320 0.000 0.000 0.217 221 A C 2.152 179.705 177.584 -0.053 0.000 1.175 221 A CA 1.639 53.645 52.037 -0.053 0.000 0.627 221 A CB -0.545 18.413 19.000 -0.069 0.000 0.815 221 A HN 0.373 nan 8.150 nan 0.000 0.443 222 E N -0.185 119.985 120.200 -0.049 0.000 2.106 222 E HA -0.219 4.131 4.350 0.000 0.000 0.192 222 E C 1.052 177.633 176.600 -0.032 0.000 0.984 222 E CA 1.333 57.706 56.400 -0.044 0.000 0.806 222 E CB -0.096 29.577 29.700 -0.044 0.000 0.750 222 E HN 0.513 nan 8.360 nan 0.000 0.458 223 D N 0.058 120.441 120.400 -0.028 0.000 2.178 223 D HA -0.068 4.572 4.640 0.000 0.000 0.202 223 D C 1.212 177.501 176.300 -0.018 0.000 0.974 223 D CA 1.202 55.190 54.000 -0.020 0.000 0.841 223 D CB -0.044 40.745 40.800 -0.018 0.000 0.953 223 D HN 0.256 nan 8.370 nan 0.000 0.478 224 A N -0.269 122.537 122.820 -0.022 0.000 2.370 224 A HA 0.475 4.795 4.320 0.000 0.000 0.238 224 A C 1.578 179.151 177.584 -0.019 0.000 1.289 224 A CA 0.586 52.611 52.037 -0.019 0.000 0.885 224 A CB -0.546 18.441 19.000 -0.022 0.000 0.961 224 A HN 0.178 nan 8.150 nan 0.000 0.499 225 G N -0.304 108.484 108.800 -0.020 0.000 2.225 225 G HA2 -0.249 3.711 3.960 0.000 0.000 0.267 225 G HA3 -0.249 3.711 3.960 0.000 0.000 0.267 225 G C -0.006 174.877 174.900 -0.028 0.000 1.024 225 G CA 0.685 45.776 45.100 -0.015 0.000 0.784 225 G HN 0.550 nan 8.290 nan 0.000 0.507 226 I N -0.382 120.153 120.570 -0.059 0.000 2.412 226 I HA 0.432 4.602 4.170 0.000 0.000 0.296 226 I C 0.794 176.823 176.117 -0.147 0.000 0.987 226 I CA -1.083 60.151 61.300 -0.110 0.000 1.180 226 I CB 1.626 39.559 38.000 -0.111 0.000 1.340 226 I HN 0.181 nan 8.210 nan 0.000 0.455 227 R N 4.868 125.223 120.500 -0.242 0.000 2.490 227 R HA 0.572 4.912 4.340 0.000 0.000 0.278 227 R C -1.412 174.735 176.300 -0.254 0.000 1.069 227 R CA -0.385 55.568 56.100 -0.244 0.000 1.080 227 R CB 1.302 31.411 30.300 -0.318 0.000 1.030 227 R HN 0.463 nan 8.270 nan 0.000 0.491 228 V N 6.718 126.520 119.914 -0.188 0.000 2.334 228 V HA 0.136 4.256 4.120 0.000 0.000 0.281 228 V C 1.234 177.238 176.094 -0.150 0.000 1.016 228 V CA -0.501 61.702 62.300 -0.163 0.000 0.832 228 V CB 1.483 33.233 31.823 -0.121 0.000 0.999 228 V HN 0.867 nan 8.190 nan 0.000 0.439 229 L N 3.301 124.425 121.223 -0.165 0.000 2.083 229 L HA -0.060 4.280 4.340 0.000 0.000 0.209 229 L C 1.184 178.033 176.870 -0.035 0.000 1.083 229 L CA 1.129 55.893 54.840 -0.127 0.000 0.752 229 L CB -0.159 41.808 42.059 -0.154 0.000 0.899 229 L HN 0.870 nan 8.230 nan 0.000 0.433 230 N N 0.044 118.725 118.700 -0.033 0.000 3.044 230 N HA 0.266 5.006 4.740 0.000 0.000 0.254 230 N C -2.760 172.747 175.510 -0.005 0.000 1.253 230 N CA -1.511 51.546 53.050 0.011 0.000 0.944 230 N CB 0.273 38.766 38.487 0.009 0.000 1.217 230 N HN 0.073 nan 8.380 nan 0.000 0.498 231 P HA 0.242 nan 4.420 nan 0.000 0.278 231 P C -0.414 176.848 177.300 -0.063 0.000 1.258 231 P CA -0.122 62.920 63.100 -0.096 0.000 0.811 231 P CB 1.070 32.644 31.700 -0.210 0.000 1.063 232 T N 1.358 115.856 114.554 -0.094 0.000 2.856 232 T HA 0.266 4.616 4.350 0.000 0.000 0.292 232 T C -0.516 174.118 174.700 -0.111 0.000 0.980 232 T CA 0.286 62.375 62.100 -0.017 0.000 1.091 232 T CB -0.184 68.674 68.868 -0.016 0.000 0.936 232 T HN 0.174 nan 8.240 nan 0.000 0.503 233 Y N 2.551 122.848 120.300 -0.005 0.000 2.504 233 Y HA 0.420 4.970 4.550 0.000 0.000 0.339 233 Y C 0.329 176.228 175.900 -0.002 0.000 0.974 233 Y CA -0.692 57.406 58.100 -0.003 0.000 1.232 233 Y CB 0.316 38.775 38.460 -0.000 0.000 1.108 233 Y HN 0.332 nan 8.280 nan 0.000 0.509 234 V N 2.699 122.653 119.914 0.066 0.000 2.973 234 V HA 0.328 4.448 4.120 0.000 0.000 0.314 234 V C -0.277 175.850 176.094 0.055 0.000 1.066 234 V CA -1.238 61.091 62.300 0.048 0.000 1.021 234 V CB 1.545 33.374 31.823 0.010 0.000 1.076 234 V HN 0.504 nan 8.190 nan 0.000 0.462 235 E N 1.408 121.633 120.200 0.042 0.000 2.229 235 E HA 0.577 4.927 4.350 0.000 0.000 0.283 235 E C -0.577 176.037 176.600 0.024 0.000 1.030 235 E CA -0.180 56.242 56.400 0.036 0.000 0.836 235 E CB 1.278 30.996 29.700 0.029 0.000 1.068 235 E HN 0.393 nan 8.360 nan 0.000 0.401 236 V N 0.000 119.928 119.914 0.024 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.309 62.300 0.015 0.000 1.235 236 V CB 0.000 31.830 31.823 0.011 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556