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 1q82_1_Z 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 0.019 0.000 1.109 95 T CA 0.000 62.109 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.438 121.653 120.200 0.024 0.000 2.369 96 E HA 0.702 5.052 4.350 0.000 0.000 0.270 96 E C -1.075 175.553 176.600 0.048 0.000 0.909 96 E CA -1.114 55.307 56.400 0.034 0.000 0.775 96 E CB 1.537 31.256 29.700 0.032 0.000 1.270 96 E HN 0.132 nan 8.360 nan 0.000 0.445 97 L N 2.038 123.306 121.223 0.075 0.000 2.410 97 L HA 0.213 4.553 4.340 0.000 0.000 0.273 97 L C 0.008 176.958 176.870 0.133 0.000 1.152 97 L CA -0.151 54.766 54.840 0.128 0.000 0.855 97 L CB 0.546 42.716 42.059 0.185 0.000 1.129 97 L HN 0.497 nan 8.230 nan 0.000 0.463 98 Q N 2.559 122.400 119.800 0.068 0.000 2.305 98 Q HA 0.523 4.863 4.340 0.000 0.000 0.271 98 Q C -0.798 175.031 176.000 -0.285 0.000 1.046 98 Q CA -0.617 55.155 55.803 -0.052 0.000 0.798 98 Q CB 2.553 31.264 28.738 -0.046 0.000 1.286 98 Q HN 0.720 nan 8.270 nan 0.000 0.435 99 A N 2.774 125.255 122.820 -0.566 0.000 2.354 99 A HA 0.513 4.833 4.320 0.000 0.000 0.269 99 A C 0.143 177.494 177.584 -0.388 0.000 1.109 99 A CA -0.331 51.180 52.037 -0.877 0.000 0.800 99 A CB 0.497 18.819 19.000 -1.130 0.000 1.045 99 A HN 0.636 nan 8.150 nan 0.000 0.489 100 R N 0.703 121.023 120.500 -0.300 0.000 2.679 100 R HA 0.469 4.809 4.340 0.000 0.000 0.269 100 R C 1.006 177.219 176.300 -0.146 0.000 1.076 100 R CA 0.936 56.935 56.100 -0.169 0.000 1.160 100 R CB 0.293 30.521 30.300 -0.119 0.000 1.054 100 R HN 1.551 nan 8.270 nan 0.000 0.507 101 G N 0.619 109.357 108.800 -0.104 0.000 2.752 101 G HA2 -0.278 3.682 3.960 0.000 0.000 0.234 101 G HA3 -0.278 3.682 3.960 0.000 0.000 0.234 101 G C -0.247 174.605 174.900 -0.080 0.000 1.367 101 G CA -0.726 44.321 45.100 -0.088 0.000 0.879 101 G HN 0.513 nan 8.290 nan 0.000 0.563 102 L N 1.161 122.341 121.223 -0.071 0.000 2.376 102 L HA 0.203 4.543 4.340 0.000 0.000 0.250 102 L C 2.079 178.919 176.870 -0.049 0.000 1.335 102 L CA 0.206 55.015 54.840 -0.050 0.000 1.214 102 L CB -0.573 41.461 42.059 -0.042 0.000 1.395 102 L HN 0.673 nan 8.230 nan 0.000 0.424 103 T N -0.444 114.081 114.554 -0.048 0.000 2.821 103 T HA -0.099 4.251 4.350 0.000 0.000 0.267 103 T C 1.657 176.365 174.700 0.013 0.000 1.046 103 T CA 1.260 63.341 62.100 -0.031 0.000 1.139 103 T CB 0.060 68.903 68.868 -0.041 0.000 0.871 103 T HN 0.470 nan 8.240 nan 0.000 0.454 104 E N 0.996 121.208 120.200 0.019 0.000 2.435 104 E HA 0.085 4.435 4.350 0.000 0.000 0.195 104 E C 0.892 177.535 176.600 0.071 0.000 1.029 104 E CA 0.088 56.513 56.400 0.041 0.000 0.865 104 E CB -0.031 29.684 29.700 0.026 0.000 0.833 104 E HN 0.457 nan 8.360 nan 0.000 0.510 105 K N 1.574 122.025 120.400 0.084 0.000 2.524 105 K HA -0.008 4.312 4.320 0.000 0.000 0.279 105 K C -0.468 176.300 176.600 0.281 0.000 0.993 105 K CA 0.704 57.083 56.287 0.152 0.000 1.030 105 K CB 0.441 33.026 32.500 0.142 0.000 0.891 105 K HN -0.194 nan 8.250 nan 0.000 0.488 106 T N 6.116 120.769 114.554 0.165 0.000 2.887 106 T HA 0.434 4.784 4.350 0.000 0.000 0.288 106 T C -2.500 172.041 174.700 -0.265 0.000 1.021 106 T CA -1.310 60.757 62.100 -0.055 0.000 1.000 106 T CB 1.789 70.615 68.868 -0.070 0.000 1.034 106 T HN 0.567 nan 8.240 nan 0.000 0.467 107 P HA 0.322 nan 4.420 nan 0.000 0.278 107 P C -1.385 175.738 177.300 -0.295 0.000 1.258 107 P CA -0.585 62.118 63.100 -0.662 0.000 0.811 107 P CB 0.869 31.893 31.700 -1.127 0.000 1.063 108 D N 1.823 122.129 120.400 -0.157 0.000 2.280 108 D HA 0.359 4.999 4.640 0.000 0.000 0.236 108 D C -0.554 175.694 176.300 -0.087 0.000 1.082 108 D CA -0.370 53.573 54.000 -0.095 0.000 0.834 108 D CB 1.101 41.873 40.800 -0.047 0.000 1.100 108 D HN 0.250 nan 8.370 nan 0.000 0.486 109 L N 1.298 122.471 121.223 -0.083 0.000 2.341 109 L HA 0.337 4.677 4.340 0.000 0.000 0.267 109 L C 0.975 177.819 176.870 -0.043 0.000 1.009 109 L CA -1.130 53.671 54.840 -0.064 0.000 0.819 109 L CB 2.003 44.017 42.059 -0.076 0.000 1.323 109 L HN 0.506 nan 8.230 nan 0.000 0.425 110 S N -0.760 114.922 115.700 -0.030 0.000 2.580 110 S HA 0.005 4.475 4.470 0.000 0.000 0.266 110 S C 0.587 175.174 174.600 -0.023 0.000 1.354 110 S CA -0.451 57.736 58.200 -0.022 0.000 1.008 110 S CB 0.729 63.920 63.200 -0.015 0.000 0.898 110 S HN 0.642 nan 8.310 nan 0.000 0.555 111 D N 0.812 121.201 120.400 -0.019 0.000 2.123 111 D HA -0.127 4.513 4.640 0.000 0.000 0.196 111 D C 1.799 178.089 176.300 -0.016 0.000 0.992 111 D CA 1.729 55.718 54.000 -0.018 0.000 0.833 111 D CB -0.318 40.474 40.800 -0.014 0.000 0.954 111 D HN 0.804 nan 8.370 nan 0.000 0.455 112 E N 1.157 121.349 120.200 -0.013 0.000 2.051 112 E HA -0.163 4.187 4.350 0.000 0.000 0.192 112 E C 1.424 178.017 176.600 -0.011 0.000 0.991 112 E CA 1.370 57.764 56.400 -0.010 0.000 0.799 112 E CB -0.116 29.580 29.700 -0.008 0.000 0.748 112 E HN 0.089 nan 8.360 nan 0.000 0.449 113 D N -0.285 120.107 120.400 -0.014 0.000 2.117 113 D HA -0.109 4.531 4.640 0.000 0.000 0.197 113 D C 1.733 178.020 176.300 -0.020 0.000 0.987 113 D CA 1.621 55.612 54.000 -0.015 0.000 0.829 113 D CB -0.513 40.275 40.800 -0.019 0.000 0.961 113 D HN 0.321 nan 8.370 nan 0.000 0.460 114 A N 0.518 123.321 122.820 -0.028 0.000 1.969 114 A HA -0.171 4.149 4.320 0.000 0.000 0.218 114 A C 2.140 179.711 177.584 -0.022 0.000 1.169 114 A CA 1.453 53.470 52.037 -0.034 0.000 0.635 114 A CB -0.430 18.546 19.000 -0.040 0.000 0.810 114 A HN 0.139 nan 8.150 nan 0.000 0.445 115 R N -0.290 120.201 120.500 -0.015 0.000 2.062 115 R HA 0.023 4.363 4.340 0.000 0.000 0.229 115 R C 1.870 178.170 176.300 -0.000 0.000 1.128 115 R CA 1.279 57.375 56.100 -0.007 0.000 0.960 115 R CB -0.350 29.946 30.300 -0.007 0.000 0.855 115 R HN 0.491 nan 8.270 nan 0.000 0.432 116 L N 0.781 122.004 121.223 -0.001 0.000 2.093 116 L HA -0.169 4.171 4.340 0.000 0.000 0.208 116 L C 2.463 179.341 176.870 0.013 0.000 1.085 116 L CA 0.598 55.441 54.840 0.005 0.000 0.755 116 L CB -0.414 41.648 42.059 0.004 0.000 0.904 116 L HN 0.279 nan 8.230 nan 0.000 0.435 117 L N -0.411 120.816 121.223 0.006 0.000 2.027 117 L HA -0.176 4.164 4.340 0.000 0.000 0.206 117 L C 2.461 179.348 176.870 0.028 0.000 1.074 117 L CA 1.979 56.825 54.840 0.011 0.000 0.745 117 L CB -0.608 41.444 42.059 -0.013 0.000 0.898 117 L HN 0.091 nan 8.230 nan 0.000 0.433 118 T N -0.951 113.611 114.554 0.014 0.000 2.881 118 T HA -0.225 4.125 4.350 0.000 0.000 0.270 118 T C 1.729 176.474 174.700 0.075 0.000 1.068 118 T CA 1.520 63.641 62.100 0.034 0.000 1.131 118 T CB -0.104 68.770 68.868 0.010 0.000 0.871 118 T HN 0.478 nan 8.240 nan 0.000 0.479 119 Q N 0.859 120.686 119.800 0.046 0.000 2.020 119 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 119 Q C 2.530 178.559 176.000 0.048 0.000 0.974 119 Q CA 1.095 56.921 55.803 0.038 0.000 0.829 119 Q CB -0.073 28.675 28.738 0.018 0.000 0.894 119 Q HN 0.371 nan 8.270 nan 0.000 0.433 120 R N -0.214 120.318 120.500 0.052 0.000 2.112 120 R HA -0.254 4.086 4.340 0.000 0.000 0.242 120 R C 2.495 178.839 176.300 0.072 0.000 1.137 120 R CA 2.038 58.171 56.100 0.054 0.000 0.944 120 R CB -0.672 29.662 30.300 0.056 0.000 0.857 120 R HN 0.512 nan 8.270 nan 0.000 0.435 121 H N 0.154 119.221 119.070 -0.004 0.000 2.456 121 H HA -0.109 4.447 4.556 0.000 0.000 0.296 121 H C 2.014 177.338 175.328 -0.008 0.000 1.079 121 H CA 1.683 57.727 56.048 -0.007 0.000 1.322 121 H CB 0.057 29.813 29.762 -0.009 0.000 1.388 121 H HN 0.233 nan 8.280 nan 0.000 0.538 122 R N 0.374 120.882 120.500 0.014 0.000 2.090 122 R HA -0.025 4.315 4.340 0.000 0.000 0.219 122 R C 2.218 178.476 176.300 -0.070 0.000 1.100 122 R CA 0.959 57.031 56.100 -0.047 0.000 0.991 122 R CB 0.097 30.417 30.300 0.033 0.000 0.893 122 R HN 0.171 nan 8.270 nan 0.000 0.443 123 V N 0.589 120.481 119.914 -0.036 0.000 2.323 123 V HA 0.057 4.177 4.120 0.000 0.000 0.244 123 V C 1.466 177.535 176.094 -0.042 0.000 1.041 123 V CA 1.340 63.620 62.300 -0.034 0.000 1.025 123 V CB -0.894 30.919 31.823 -0.018 0.000 0.656 123 V HN 0.756 nan 8.190 nan 0.000 0.451 124 G N 1.165 109.941 108.800 -0.039 0.000 2.645 124 G HA2 -0.237 3.723 3.960 0.000 0.000 0.246 124 G HA3 -0.237 3.723 3.960 0.000 0.000 0.246 124 G C -0.257 174.647 174.900 0.008 0.000 1.322 124 G CA 0.323 45.399 45.100 -0.039 0.000 0.898 124 G HN 0.874 nan 8.290 nan 0.000 0.573 125 K N -1.020 119.375 120.400 -0.009 0.000 2.579 125 K HA 0.686 5.006 4.320 0.000 0.000 0.284 125 K C -3.001 173.498 176.600 -0.169 0.000 0.990 125 K CA -1.280 55.010 56.287 0.005 0.000 0.880 125 K CB 1.751 34.316 32.500 0.108 0.000 1.488 125 K HN 0.668 nan 8.250 nan 0.000 0.425 126 P HA 0.127 nan 4.420 nan 0.000 0.274 126 P C -0.057 176.897 177.300 -0.576 0.000 1.246 126 P CA -0.315 62.410 63.100 -0.625 0.000 0.795 126 P CB 0.890 32.000 31.700 -0.983 0.000 1.006 127 Q N -0.238 119.358 119.800 -0.340 0.000 2.291 127 Q HA -0.046 4.294 4.340 0.000 0.000 0.206 127 Q C 0.048 176.011 176.000 -0.062 0.000 0.976 127 Q CA 0.449 56.160 55.803 -0.153 0.000 0.875 127 Q CB -0.536 28.153 28.738 -0.081 0.000 0.927 127 Q HN 0.445 nan 8.270 nan 0.000 0.450 128 F N 1.347 121.187 119.950 -0.183 0.000 2.907 128 F HA -0.252 4.275 4.527 0.000 0.000 0.244 128 F C -0.155 175.632 175.800 -0.021 0.000 1.007 128 F CA -0.385 57.438 58.000 -0.295 0.000 0.872 128 F CB -1.277 37.396 39.000 -0.545 0.000 0.767 128 F HN 0.174 nan 8.300 nan 0.000 0.837 129 N N 0.951 119.793 118.700 0.237 0.000 2.492 129 N HA 0.294 5.034 4.740 0.000 0.000 0.289 129 N C 0.258 176.005 175.510 0.395 0.000 1.133 129 N CA -0.803 52.353 53.050 0.177 0.000 0.961 129 N CB 0.973 39.338 38.487 -0.203 0.000 1.186 129 N HN 0.314 nan 8.380 nan 0.000 0.493 130 R N 1.189 121.847 120.500 0.265 0.000 2.583 130 R HA -0.093 4.247 4.340 0.000 0.000 0.274 130 R C 0.427 176.852 176.300 0.210 0.000 0.998 130 R CA -0.076 56.110 56.100 0.143 0.000 1.081 130 R CB 0.398 30.705 30.300 0.011 0.000 0.940 130 R HN 0.569 nan 8.270 nan 0.000 0.413 131 Q N 4.087 123.935 119.800 0.081 0.000 2.269 131 Q HA -0.170 4.170 4.340 0.000 0.000 0.300 131 Q C -0.776 175.253 176.000 0.049 0.000 1.070 131 Q CA 0.501 56.367 55.803 0.104 0.000 0.957 131 Q CB 0.513 29.264 28.738 0.022 0.000 1.131 131 Q HN 0.743 nan 8.270 nan 0.000 0.377 132 D N 1.272 121.682 120.400 0.017 0.000 3.059 132 D HA -0.255 4.385 4.640 0.000 0.000 0.220 132 D C 0.890 176.992 176.300 -0.330 0.000 1.169 132 D CA 1.453 55.272 54.000 -0.303 0.000 0.902 132 D CB -1.459 39.206 40.800 -0.224 0.000 1.116 132 D HN 0.970 nan 8.370 nan 0.000 0.417 133 H N 0.303 119.336 119.070 -0.063 0.000 2.457 133 H HA -0.180 4.376 4.556 0.000 0.000 0.297 133 H C 1.708 177.022 175.328 -0.023 0.000 1.092 133 H CA 2.055 58.092 56.048 -0.019 0.000 1.309 133 H CB -0.729 29.070 29.762 0.062 0.000 1.382 133 H HN 0.636 nan 8.280 nan 0.000 0.535 134 H N 0.019 118.555 119.070 -0.890 0.000 2.556 134 H HA 0.235 4.791 4.556 0.000 0.000 0.268 134 H C 1.590 176.784 175.328 -0.224 0.000 0.996 134 H CA 0.301 56.015 56.048 -0.558 0.000 1.157 134 H CB 0.057 29.468 29.762 -0.584 0.000 1.355 134 H HN 0.276 nan 8.280 nan 0.000 0.597 135 K N -0.637 119.445 120.400 -0.530 0.000 2.354 135 K HA 0.140 4.460 4.320 0.000 0.000 0.194 135 K C -0.089 176.418 176.600 -0.155 0.000 1.045 135 K CA 0.111 56.215 56.287 -0.305 0.000 1.026 135 K CB 0.604 32.891 32.500 -0.355 0.000 0.866 135 K HN -0.007 nan 8.250 nan 0.000 0.530 136 K N 0.584 120.902 120.400 -0.136 0.000 2.513 136 K HA 0.204 4.524 4.320 0.000 0.000 0.251 136 K C -0.207 176.371 176.600 -0.036 0.000 0.939 136 K CA -0.258 55.986 56.287 -0.071 0.000 0.793 136 K CB 1.477 33.937 32.500 -0.067 0.000 1.241 136 K HN -0.274 nan 8.250 nan 0.000 0.431 137 K N 1.650 122.040 120.400 -0.016 0.000 2.148 137 K HA -0.124 4.196 4.320 0.000 0.000 0.204 137 K C 1.369 177.975 176.600 0.010 0.000 1.050 137 K CA 1.396 57.687 56.287 0.006 0.000 0.942 137 K CB 0.094 32.599 32.500 0.007 0.000 0.724 137 K HN 0.527 nan 8.250 nan 0.000 0.446 138 R N 0.421 120.920 120.500 -0.001 0.000 2.237 138 R HA -0.005 4.335 4.340 0.000 0.000 0.219 138 R C 0.235 176.537 176.300 0.003 0.000 1.080 138 R CA 0.535 56.634 56.100 -0.001 0.000 0.995 138 R CB -0.287 30.008 30.300 -0.009 0.000 0.875 138 R HN -0.149 nan 8.270 nan 0.000 0.462 139 V N 2.984 122.902 119.914 0.005 0.000 2.385 139 V HA 0.141 4.261 4.120 0.000 0.000 0.269 139 V C 0.513 176.644 176.094 0.062 0.000 1.043 139 V CA -0.532 61.779 62.300 0.017 0.000 0.906 139 V CB 1.148 32.972 31.823 0.002 0.000 0.995 139 V HN 0.446 nan 8.190 nan 0.000 0.467 140 S N 3.125 118.856 115.700 0.052 0.000 2.681 140 S HA 0.172 4.642 4.470 0.000 0.000 0.270 140 S C 1.252 175.893 174.600 0.067 0.000 1.209 140 S CA 0.314 58.553 58.200 0.066 0.000 0.988 140 S CB 1.381 64.600 63.200 0.033 0.000 1.006 140 S HN 0.653 nan 8.310 nan 0.000 0.558 141 T N 0.770 115.329 114.554 0.009 0.000 2.995 141 T HA 0.039 4.389 4.350 0.000 0.000 0.269 141 T C 0.999 175.682 174.700 -0.029 0.000 1.091 141 T CA 1.031 63.055 62.100 -0.126 0.000 1.128 141 T CB -0.705 68.053 68.868 -0.183 0.000 0.891 141 T HN 0.714 nan 8.240 nan 0.000 0.492 142 S N 1.880 117.590 115.700 0.018 0.000 2.596 142 S HA -0.015 4.455 4.470 0.000 0.000 0.298 142 S C -0.138 174.518 174.600 0.093 0.000 1.255 142 S CA -0.638 57.598 58.200 0.060 0.000 1.083 142 S CB -0.238 62.985 63.200 0.037 0.000 0.837 142 S HN 0.517 nan 8.310 nan 0.000 0.499 143 W N 7.189 128.472 121.300 -0.029 0.000 2.347 143 W HA 0.143 4.803 4.660 0.000 0.000 0.333 143 W C -0.288 176.216 176.519 -0.025 0.000 1.383 143 W CA -0.241 57.089 57.345 -0.024 0.000 1.283 143 W CB 0.300 29.732 29.460 -0.045 0.000 1.253 143 W HN 0.580 nan 8.180 nan 0.000 0.563 144 R N 5.127 125.073 120.500 -0.923 0.000 2.673 144 R HA 0.178 4.518 4.340 0.000 0.000 0.281 144 R C -0.574 175.015 176.300 -1.185 0.000 0.991 144 R CA -1.161 54.484 56.100 -0.758 0.000 0.896 144 R CB 2.016 32.088 30.300 -0.380 0.000 1.201 144 R HN 0.532 nan 8.270 nan 0.000 0.457 145 K N 4.092 124.067 120.400 -0.708 0.000 2.447 145 K HA 0.114 4.434 4.320 0.000 0.000 0.281 145 K C -1.879 174.517 176.600 -0.341 0.000 1.031 145 K CA -0.978 55.044 56.287 -0.441 0.000 1.019 145 K CB 0.473 32.897 32.500 -0.126 0.000 0.918 145 K HN 0.208 nan 8.250 nan 0.000 0.476 146 P HA 0.056 nan 4.420 nan 0.000 0.275 146 P C -0.672 176.578 177.300 -0.083 0.000 1.276 146 P CA -0.041 62.963 63.100 -0.160 0.000 0.782 146 P CB 0.799 32.449 31.700 -0.084 0.000 0.851 147 R N 2.007 122.458 120.500 -0.082 0.000 2.312 147 R HA 0.134 4.474 4.340 0.000 0.000 0.205 147 R C 1.271 177.551 176.300 -0.033 0.000 0.904 147 R CA -0.058 56.012 56.100 -0.050 0.000 1.052 147 R CB 0.167 30.433 30.300 -0.056 0.000 1.014 147 R HN 0.474 nan 8.270 nan 0.000 0.503 148 G N 1.806 110.585 108.800 -0.034 0.000 2.343 148 G HA2 -0.049 3.911 3.960 0.000 0.000 0.254 148 G HA3 -0.049 3.911 3.960 0.000 0.000 0.254 148 G C 0.816 175.710 174.900 -0.011 0.000 1.277 148 G CA -0.369 44.717 45.100 -0.023 0.000 0.909 148 G HN 0.104 nan 8.290 nan 0.000 0.502 149 Q N 1.718 121.513 119.800 -0.008 0.000 2.308 149 Q HA -0.108 4.232 4.340 0.000 0.000 0.209 149 Q C 1.915 177.917 176.000 0.003 0.000 0.985 149 Q CA 1.081 56.883 55.803 -0.001 0.000 0.881 149 Q CB -0.035 28.702 28.738 -0.002 0.000 0.917 149 Q HN 0.717 nan 8.270 nan 0.000 0.443 150 L N -0.196 121.028 121.223 0.000 0.000 2.766 150 L HA 0.206 4.546 4.340 0.000 0.000 0.242 150 L C 0.814 177.687 176.870 0.006 0.000 1.136 150 L CA -0.415 54.428 54.840 0.004 0.000 0.933 150 L CB 0.553 42.612 42.059 0.001 0.000 1.241 150 L HN -0.121 nan 8.230 nan 0.000 0.522 151 S N 0.788 116.490 115.700 0.003 0.000 2.573 151 S HA -0.039 4.431 4.470 0.000 0.000 0.297 151 S C 1.414 176.027 174.600 0.021 0.000 1.280 151 S CA -0.089 58.115 58.200 0.006 0.000 1.061 151 S CB 0.553 63.753 63.200 0.000 0.000 0.812 151 S HN 0.166 nan 8.310 nan 0.000 0.500 152 K N 3.792 124.207 120.400 0.026 0.000 2.167 152 K HA -0.048 4.272 4.320 0.000 0.000 0.203 152 K C 2.084 178.717 176.600 0.054 0.000 1.052 152 K CA 1.049 57.359 56.287 0.037 0.000 0.956 152 K CB -0.448 32.074 32.500 0.036 0.000 0.735 152 K HN 0.807 nan 8.250 nan 0.000 0.451 153 Q N 1.246 121.084 119.800 0.064 0.000 1.990 153 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 153 Q C 2.293 178.351 176.000 0.097 0.000 0.980 153 Q CA 1.175 57.036 55.803 0.097 0.000 0.832 153 Q CB 0.011 28.820 28.738 0.118 0.000 0.897 153 Q HN 0.121 nan 8.270 nan 0.000 0.427 154 R N 0.164 120.708 120.500 0.073 0.000 2.133 154 R HA -0.189 4.151 4.340 0.000 0.000 0.247 154 R C 1.983 178.322 176.300 0.066 0.000 1.151 154 R CA 1.833 57.974 56.100 0.068 0.000 0.971 154 R CB -0.030 30.291 30.300 0.035 0.000 0.866 154 R HN 0.232 nan 8.270 nan 0.000 0.447 155 R N -1.265 119.268 120.500 0.055 0.000 2.276 155 R HA 0.038 4.378 4.340 0.000 0.000 0.203 155 R C 0.913 177.248 176.300 0.058 0.000 1.017 155 R CA 0.598 56.727 56.100 0.049 0.000 1.010 155 R CB 0.295 30.618 30.300 0.038 0.000 0.900 155 R HN 0.468 nan 8.270 nan 0.000 0.469 156 G N 1.618 110.462 108.800 0.073 0.000 2.212 156 G HA2 -0.257 3.703 3.960 0.000 0.000 0.255 156 G HA3 -0.257 3.703 3.960 0.000 0.000 0.255 156 G C 0.001 174.940 174.900 0.065 0.000 1.062 156 G CA -0.370 44.778 45.100 0.080 0.000 0.815 156 G HN 0.220 nan 8.290 nan 0.000 0.497 157 I N 0.496 121.102 120.570 0.060 0.000 2.496 157 I HA 0.161 4.331 4.170 0.000 0.000 0.285 157 I C 1.180 177.328 176.117 0.051 0.000 1.080 157 I CA -0.358 60.971 61.300 0.048 0.000 1.404 157 I CB 0.993 39.018 38.000 0.042 0.000 1.403 157 I HN 0.178 nan 8.210 nan 0.000 0.539 158 K N 5.340 125.765 120.400 0.043 0.000 2.447 158 K HA 0.168 4.488 4.320 0.000 0.000 0.281 158 K C 0.846 177.467 176.600 0.035 0.000 1.031 158 K CA 0.984 57.295 56.287 0.039 0.000 1.019 158 K CB 0.300 32.818 32.500 0.030 0.000 0.918 158 K HN 0.942 nan 8.250 nan 0.000 0.476 159 G N 3.878 112.700 108.800 0.036 0.000 2.231 159 G HA2 -0.156 3.804 3.960 0.000 0.000 0.206 159 G HA3 -0.156 3.804 3.960 0.000 0.000 0.206 159 G C 0.513 175.439 174.900 0.043 0.000 0.996 159 G CA -0.263 44.855 45.100 0.030 0.000 0.645 159 G HN 0.592 nan 8.290 nan 0.000 0.498 160 K N 1.146 121.582 120.400 0.060 0.000 2.387 160 K HA 0.484 4.804 4.320 0.000 0.000 0.198 160 K C 1.126 177.791 176.600 0.107 0.000 1.022 160 K CA 0.774 57.111 56.287 0.083 0.000 1.128 160 K CB 0.481 33.030 32.500 0.083 0.000 0.853 160 K HN 1.720 nan 8.250 nan 0.000 0.523 161 G N 1.635 110.485 108.800 0.083 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 -1.246 173.712 174.900 0.097 0.000 1.215 161 G CA -0.938 44.210 45.100 0.081 0.000 0.777 161 G HN 0.077 nan 8.290 nan 0.000 0.638 162 D N 0.375 120.787 120.400 0.021 0.000 2.345 162 D HA 0.496 5.136 4.640 0.000 0.000 0.247 162 D C 0.628 177.022 176.300 0.157 0.000 1.108 162 D CA 0.599 54.630 54.000 0.052 0.000 0.894 162 D CB 1.332 42.042 40.800 -0.151 0.000 1.203 162 D HN 0.341 nan 8.370 nan 0.000 0.430 163 T N 1.036 115.703 114.554 0.188 0.000 2.837 163 T HA 0.218 4.568 4.350 0.000 0.000 0.285 163 T C 0.203 174.853 174.700 -0.083 0.000 0.984 163 T CA -0.610 61.602 62.100 0.187 0.000 1.049 163 T CB 1.131 70.145 68.868 0.244 0.000 0.947 163 T HN -0.014 nan 8.240 nan 0.000 0.472 164 V N 5.128 124.755 119.914 -0.477 0.000 2.540 164 V HA 0.157 4.277 4.120 0.000 0.000 0.297 164 V C 0.537 176.467 176.094 -0.274 0.000 1.024 164 V CA 0.702 62.492 62.300 -0.850 0.000 1.105 164 V CB 0.088 31.288 31.823 -1.039 0.000 0.938 164 V HN 0.840 nan 8.190 nan 0.000 0.482 165 E N 2.335 122.445 120.200 -0.151 0.000 2.408 165 E HA 0.573 4.923 4.350 0.000 0.000 0.275 165 E C 0.604 177.276 176.600 0.119 0.000 0.935 165 E CA -0.371 56.083 56.400 0.089 0.000 0.775 165 E CB 2.043 31.902 29.700 0.266 0.000 1.277 165 E HN 0.528 nan 8.360 nan 0.000 0.455 166 A N 1.124 123.990 122.820 0.078 0.000 2.019 166 A HA -0.083 4.237 4.320 0.000 0.000 0.219 166 A C 1.860 179.494 177.584 0.083 0.000 1.164 166 A CA 1.857 53.929 52.037 0.058 0.000 0.644 166 A CB -0.864 18.156 19.000 0.032 0.000 0.805 166 A HN 0.698 nan 8.150 nan 0.000 0.449 167 G N -1.884 106.969 108.800 0.088 0.000 2.527 167 G HA2 -0.123 3.837 3.960 0.000 0.000 0.219 167 G HA3 -0.123 3.837 3.960 0.000 0.000 0.219 167 G C 1.031 175.880 174.900 -0.086 0.000 1.117 167 G CA 0.827 45.916 45.100 -0.018 0.000 0.759 167 G HN 0.481 nan 8.290 nan 0.000 0.556 168 F N 0.436 120.396 119.950 0.018 0.000 2.754 168 F HA 0.326 4.853 4.527 0.000 0.000 0.297 168 F C 1.512 177.329 175.800 0.029 0.000 1.122 168 F CA -0.452 57.579 58.000 0.052 0.000 1.400 168 F CB 0.199 39.285 39.000 0.142 0.000 1.117 168 F HN -0.178 nan 8.300 nan 0.000 0.587 169 R N 1.440 122.031 120.500 0.152 0.000 2.678 169 R HA -0.024 4.316 4.340 0.000 0.000 0.264 169 R C 0.678 177.016 176.300 0.064 0.000 0.995 169 R CA 0.257 56.406 56.100 0.082 0.000 1.098 169 R CB -0.052 30.274 30.300 0.043 0.000 0.949 169 R HN 0.214 nan 8.270 nan 0.000 0.422 170 S N 2.323 118.055 115.700 0.054 0.000 2.632 170 S HA 0.431 4.901 4.470 0.000 0.000 0.271 170 S C -2.374 172.242 174.600 0.027 0.000 1.260 170 S CA -1.488 56.737 58.200 0.042 0.000 1.010 170 S CB 1.184 64.410 63.200 0.043 0.000 0.965 170 S HN 0.274 nan 8.310 nan 0.000 0.534 171 P HA 0.057 nan 4.420 nan 0.000 0.261 171 P C 0.874 178.182 177.300 0.015 0.000 1.165 171 P CA 0.239 63.347 63.100 0.014 0.000 0.759 171 P CB 0.071 31.778 31.700 0.012 0.000 0.772 172 T N 3.014 117.574 114.554 0.012 0.000 2.624 172 T HA -0.278 4.072 4.350 0.000 0.000 0.268 172 T C 1.740 176.449 174.700 0.013 0.000 1.041 172 T CA 2.182 64.289 62.100 0.012 0.000 1.159 172 T CB -0.598 68.276 68.868 0.009 0.000 0.863 172 T HN 0.503 nan 8.240 nan 0.000 0.434 173 A N -0.123 122.703 122.820 0.011 0.000 2.070 173 A HA 0.008 4.329 4.320 0.000 0.000 0.220 173 A C 2.267 179.859 177.584 0.013 0.000 1.159 173 A CA 1.348 53.391 52.037 0.010 0.000 0.656 173 A CB -0.286 18.717 19.000 0.006 0.000 0.800 173 A HN 0.438 nan 8.150 nan 0.000 0.453 174 V N -1.230 118.694 119.914 0.017 0.000 3.612 174 V HA 0.122 4.242 4.120 0.000 0.000 0.268 174 V C 1.106 177.218 176.094 0.029 0.000 1.365 174 V CA -0.139 62.174 62.300 0.021 0.000 1.044 174 V CB -0.386 31.448 31.823 0.019 0.000 0.820 174 V HN 0.567 nan 8.190 nan 0.000 0.444 175 R N 1.312 121.829 120.500 0.027 0.000 2.486 175 R HA 0.120 4.460 4.340 0.000 0.000 0.304 175 R C 1.294 177.614 176.300 0.034 0.000 0.913 175 R CA 1.398 57.515 56.100 0.030 0.000 1.124 175 R CB -0.353 29.962 30.300 0.025 0.000 0.891 175 R HN 0.553 nan 8.270 nan 0.000 0.410 176 G N 3.140 111.962 108.800 0.037 0.000 2.175 176 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 176 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 176 G C -0.137 174.801 174.900 0.063 0.000 0.982 176 G CA 0.157 45.283 45.100 0.044 0.000 0.641 176 G HN 0.579 nan 8.290 nan 0.000 0.527 177 K N 1.054 121.493 120.400 0.065 0.000 2.298 177 K HA 0.304 4.624 4.320 0.000 0.000 0.280 177 K C 0.723 177.398 176.600 0.124 0.000 1.032 177 K CA -0.705 55.641 56.287 0.097 0.000 0.958 177 K CB 0.542 33.087 32.500 0.075 0.000 0.978 177 K HN 0.390 nan 8.250 nan 0.000 0.472 178 H N 4.687 123.802 119.070 0.076 0.000 2.913 178 H HA -0.016 4.540 4.556 0.000 0.000 0.365 178 H C -1.597 173.769 175.328 0.064 0.000 1.155 178 H CA -0.955 55.142 56.048 0.081 0.000 1.417 178 H CB 1.038 30.873 29.762 0.122 0.000 1.386 178 H HN 0.448 nan 8.280 nan 0.000 0.614 179 P HA -0.161 nan 4.420 nan 0.000 0.221 179 P C 1.245 178.605 177.300 0.100 0.000 1.145 179 P CA 1.652 64.726 63.100 -0.042 0.000 0.795 179 P CB 0.047 31.663 31.700 -0.140 0.000 0.775 180 S N -1.687 114.235 115.700 0.370 0.000 2.522 180 S HA 0.181 4.651 4.470 0.000 0.000 0.227 180 S C 1.789 176.389 174.600 0.001 0.000 0.986 180 S CA 0.961 59.283 58.200 0.203 0.000 0.929 180 S CB -1.020 62.363 63.200 0.305 0.000 0.769 180 S HN 0.325 nan 8.310 nan 0.000 0.529 181 G N 0.183 109.014 108.800 0.053 0.000 2.259 181 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 181 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 181 G C 0.061 174.937 174.900 -0.040 0.000 1.001 181 G CA -0.226 44.842 45.100 -0.053 0.000 0.627 181 G HN 0.499 nan 8.290 nan 0.000 0.501 182 F N 2.087 122.064 119.950 0.045 0.000 2.589 182 F HA 0.386 4.913 4.527 0.000 0.000 0.352 182 F C 1.082 176.903 175.800 0.035 0.000 1.168 182 F CA 0.188 58.193 58.000 0.009 0.000 1.353 182 F CB 0.521 39.487 39.000 -0.056 0.000 1.116 182 F HN -0.037 nan 8.300 nan 0.000 0.608 183 E N 2.344 122.703 120.200 0.265 0.000 2.216 183 E HA 0.177 4.527 4.350 0.000 0.000 0.279 183 E C -0.555 176.115 176.600 0.117 0.000 0.997 183 E CA -0.427 56.063 56.400 0.151 0.000 0.817 183 E CB 1.330 31.093 29.700 0.104 0.000 1.096 183 E HN 0.562 nan 8.360 nan 0.000 0.393 184 E N 0.933 121.186 120.200 0.088 0.000 2.349 184 E HA 0.378 4.728 4.350 0.000 0.000 0.265 184 E C -0.635 175.970 176.600 0.008 0.000 1.064 184 E CA -0.590 55.831 56.400 0.035 0.000 0.886 184 E CB 1.613 31.344 29.700 0.052 0.000 1.036 184 E HN 0.086 nan 8.360 nan 0.000 0.413 185 V N 2.513 122.410 119.914 -0.029 0.000 2.569 185 V HA 0.240 4.360 4.120 0.000 0.000 0.301 185 V C -0.318 175.736 176.094 -0.068 0.000 1.044 185 V CA -0.857 61.422 62.300 -0.036 0.000 0.874 185 V CB 1.657 33.458 31.823 -0.038 0.000 1.002 185 V HN 0.553 nan 8.190 nan 0.000 0.424 186 R N 2.957 123.413 120.500 -0.074 0.000 2.347 186 R HA 0.574 4.914 4.340 0.000 0.000 0.304 186 R C -0.936 175.224 176.300 -0.233 0.000 1.072 186 R CA 0.151 56.161 56.100 -0.150 0.000 0.980 186 R CB 1.177 31.403 30.300 -0.123 0.000 0.986 186 R HN 0.549 nan 8.270 nan 0.000 0.448 187 V N 5.689 125.419 119.914 -0.308 0.000 2.588 187 V HA 0.323 4.443 4.120 0.000 0.000 0.304 187 V C -0.269 175.620 176.094 -0.342 0.000 1.042 187 V CA -0.385 61.757 62.300 -0.264 0.000 0.877 187 V CB 1.795 33.541 31.823 -0.128 0.000 0.996 187 V HN 0.993 nan 8.190 nan 0.000 0.425 188 H N 5.648 124.714 119.070 -0.007 0.000 2.750 188 H HA 0.306 4.862 4.556 0.000 0.000 0.263 188 H C 0.442 175.766 175.328 -0.006 0.000 0.964 188 H CA 0.596 56.641 56.048 -0.005 0.000 1.205 188 H CB 0.705 30.465 29.762 -0.002 0.000 1.454 188 H HN 0.824 nan 8.280 nan 0.000 0.503 189 N N -1.262 117.494 118.700 0.093 0.000 3.308 189 N HA 0.045 4.785 4.740 0.000 0.000 0.276 189 N C 0.287 175.810 175.510 0.022 0.000 1.533 189 N CA -0.523 52.557 53.050 0.050 0.000 0.878 189 N CB 1.679 40.198 38.487 0.053 0.000 1.566 189 N HN -0.272 nan 8.380 nan 0.000 0.546 190 V N 0.598 120.520 119.914 0.012 0.000 2.358 190 V HA -0.186 3.934 4.120 0.000 0.000 0.246 190 V C 1.499 177.595 176.094 0.003 0.000 1.047 190 V CA 1.798 64.099 62.300 0.002 0.000 1.035 190 V CB -0.761 31.062 31.823 -0.001 0.000 0.658 190 V HN 0.645 nan 8.190 nan 0.000 0.452 191 D N 0.076 120.482 120.400 0.010 0.000 2.263 191 D HA -0.154 4.486 4.640 0.000 0.000 0.208 191 D C 1.711 178.018 176.300 0.012 0.000 0.971 191 D CA 1.041 55.047 54.000 0.010 0.000 0.867 191 D CB -0.216 40.592 40.800 0.013 0.000 0.929 191 D HN 0.454 nan 8.370 nan 0.000 0.492 192 D N 0.160 120.571 120.400 0.017 0.000 2.312 192 D HA -0.040 4.600 4.640 0.000 0.000 0.211 192 D C 2.165 178.461 176.300 -0.006 0.000 0.964 192 D CA 0.148 54.157 54.000 0.015 0.000 0.877 192 D CB 0.080 40.893 40.800 0.022 0.000 0.924 192 D HN 0.304 nan 8.370 nan 0.000 0.515 193 L N 0.465 121.680 121.223 -0.013 0.000 2.376 193 L HA 0.002 4.342 4.340 0.000 0.000 0.219 193 L C 1.166 178.025 176.870 -0.018 0.000 1.133 193 L CA 0.326 55.152 54.840 -0.024 0.000 0.816 193 L CB -0.163 41.879 42.059 -0.028 0.000 0.933 193 L HN -0.107 nan 8.230 nan 0.000 0.449 194 E N 0.294 120.489 120.200 -0.009 0.000 2.299 194 E HA 0.231 4.581 4.350 0.000 0.000 0.272 194 E C 0.880 177.478 176.600 -0.004 0.000 1.043 194 E CA 0.666 57.063 56.400 -0.006 0.000 0.895 194 E CB 0.391 30.090 29.700 -0.001 0.000 1.011 194 E HN 0.286 nan 8.360 nan 0.000 0.432 195 G N 2.791 111.588 108.800 -0.004 0.000 2.201 195 G HA2 -0.237 3.724 3.960 0.000 0.000 0.212 195 G HA3 -0.237 3.724 3.960 0.000 0.000 0.212 195 G C 0.049 174.948 174.900 -0.002 0.000 0.994 195 G CA -0.049 45.050 45.100 -0.001 0.000 0.644 195 G HN 0.504 nan 8.290 nan 0.000 0.508 196 V N 2.098 122.007 119.914 -0.009 0.000 2.488 196 V HA 0.428 4.548 4.120 0.000 0.000 0.277 196 V C 0.199 176.288 176.094 -0.009 0.000 1.046 196 V CA -0.248 62.044 62.300 -0.014 0.000 0.986 196 V CB 1.716 33.519 31.823 -0.033 0.000 0.989 196 V HN 0.342 nan 8.190 nan 0.000 0.475 197 D N 4.337 124.740 120.400 0.006 0.000 2.441 197 D HA 0.186 4.826 4.640 0.000 0.000 0.221 197 D C 1.345 177.665 176.300 0.033 0.000 1.156 197 D CA 0.130 54.143 54.000 0.021 0.000 0.896 197 D CB 1.423 42.245 40.800 0.036 0.000 1.028 197 D HN 0.626 nan 8.370 nan 0.000 0.509 198 G N 3.484 112.292 108.800 0.013 0.000 2.516 198 G HA2 -0.262 3.698 3.960 0.000 0.000 0.221 198 G HA3 -0.262 3.698 3.960 0.000 0.000 0.221 198 G C 1.084 176.059 174.900 0.125 0.000 1.107 198 G CA 0.354 45.460 45.100 0.010 0.000 0.747 198 G HN 0.457 nan 8.290 nan 0.000 0.567 199 D N -0.591 119.888 120.400 0.133 0.000 2.183 199 D HA 0.013 4.653 4.640 0.000 0.000 0.205 199 D C 2.368 178.810 176.300 0.235 0.000 0.962 199 D CA 0.990 55.089 54.000 0.165 0.000 0.849 199 D CB -0.020 40.826 40.800 0.077 0.000 0.978 199 D HN 0.197 nan 8.370 nan 0.000 0.488 200 T N 0.155 114.831 114.554 0.203 0.000 3.034 200 T HA 0.089 4.439 4.350 0.000 0.000 0.248 200 T C 0.347 175.254 174.700 0.345 0.000 1.040 200 T CA 0.265 62.485 62.100 0.199 0.000 1.107 200 T CB 0.735 69.661 68.868 0.097 0.000 0.932 200 T HN 0.075 nan 8.240 nan 0.000 0.474 201 E N 0.347 120.695 120.200 0.246 0.000 2.277 201 E HA 0.726 5.076 4.350 0.000 0.000 0.266 201 E C -1.087 175.380 176.600 -0.221 0.000 0.901 201 E CA -0.888 55.585 56.400 0.122 0.000 0.782 201 E CB 2.208 31.929 29.700 0.036 0.000 1.228 201 E HN 0.211 nan 8.360 nan 0.000 0.424 202 A N 1.545 124.137 122.820 -0.380 0.000 2.356 202 A HA 0.641 4.961 4.320 0.000 0.000 0.323 202 A C -1.024 176.381 177.584 -0.298 0.000 1.119 202 A CA -0.678 50.980 52.037 -0.632 0.000 0.790 202 A CB 1.663 20.098 19.000 -0.942 0.000 1.273 202 A HN 0.381 nan 8.150 nan 0.000 0.452 203 V N 1.288 121.046 119.914 -0.260 0.000 2.630 203 V HA 0.660 4.780 4.120 0.000 0.000 0.305 203 V C -0.009 176.001 176.094 -0.140 0.000 1.046 203 V CA -0.698 61.503 62.300 -0.165 0.000 0.934 203 V CB 1.652 33.393 31.823 -0.136 0.000 1.003 203 V HN 0.917 nan 8.190 nan 0.000 0.451 204 R N 5.500 125.935 120.500 -0.109 0.000 2.388 204 R HA 0.528 4.868 4.340 0.000 0.000 0.314 204 R C -0.956 175.286 176.300 -0.098 0.000 0.959 204 R CA -0.571 55.479 56.100 -0.083 0.000 0.851 204 R CB 0.948 31.218 30.300 -0.051 0.000 1.168 204 R HN 0.721 nan 8.270 nan 0.000 0.472 205 I N 4.264 124.786 120.570 -0.080 0.000 2.517 205 I HA 0.127 4.297 4.170 0.000 0.000 0.285 205 I C 0.980 177.054 176.117 -0.072 0.000 1.106 205 I CA -0.134 61.116 61.300 -0.084 0.000 1.402 205 I CB 1.197 39.168 38.000 -0.047 0.000 1.399 205 I HN 0.711 nan 8.210 nan 0.000 0.535 206 A N 4.888 127.637 122.820 -0.117 0.000 2.586 206 A HA 0.029 4.349 4.320 0.000 0.000 0.231 206 A C 1.502 179.093 177.584 0.011 0.000 1.055 206 A CA 0.466 52.474 52.037 -0.048 0.000 0.756 206 A CB 0.166 19.176 19.000 0.016 0.000 0.988 206 A HN 0.931 nan 8.150 nan 0.000 0.509 207 S N 1.528 117.243 115.700 0.027 0.000 2.402 207 S HA -0.158 4.312 4.470 0.000 0.000 0.229 207 S C 1.539 176.161 174.600 0.037 0.000 1.021 207 S CA 1.401 59.618 58.200 0.029 0.000 0.974 207 S CB -0.305 62.911 63.200 0.028 0.000 0.800 207 S HN 0.740 nan 8.310 nan 0.000 0.484 208 K N 0.996 121.427 120.400 0.053 0.000 2.209 208 K HA 0.062 4.383 4.320 0.000 0.000 0.204 208 K C 0.259 176.887 176.600 0.047 0.000 1.048 208 K CA 0.575 56.892 56.287 0.050 0.000 0.940 208 K CB -0.541 31.995 32.500 0.059 0.000 0.729 208 K HN 0.277 nan 8.250 nan 0.000 0.451 209 V N 1.982 121.930 119.914 0.057 0.000 2.694 209 V HA -0.025 4.095 4.120 0.000 0.000 0.306 209 V C 1.095 177.207 176.094 0.030 0.000 1.054 209 V CA 0.017 62.345 62.300 0.047 0.000 1.161 209 V CB 0.633 32.483 31.823 0.045 0.000 0.916 209 V HN 0.298 nan 8.190 nan 0.000 0.490 210 G N 2.895 111.709 108.800 0.024 0.000 2.599 210 G HA2 0.440 4.400 3.960 0.000 0.000 0.264 210 G HA3 0.440 4.400 3.960 0.000 0.000 0.264 210 G C 1.045 175.954 174.900 0.015 0.000 1.200 210 G CA -0.038 45.073 45.100 0.018 0.000 0.896 210 G HN 1.037 nan 8.290 nan 0.000 0.536 211 A N 0.320 123.149 122.820 0.014 0.000 1.908 211 A HA -0.133 4.187 4.320 0.000 0.000 0.218 211 A C 2.334 179.924 177.584 0.009 0.000 1.181 211 A CA 1.987 54.032 52.037 0.013 0.000 0.627 211 A CB -0.479 18.529 19.000 0.013 0.000 0.818 211 A HN 0.691 nan 8.150 nan 0.000 0.445 212 R N -0.321 120.184 120.500 0.008 0.000 2.091 212 R HA -0.172 4.168 4.340 0.000 0.000 0.238 212 R C 2.234 178.537 176.300 0.005 0.000 1.136 212 R CA 2.056 58.160 56.100 0.006 0.000 0.959 212 R CB -0.244 30.060 30.300 0.006 0.000 0.856 212 R HN 0.528 nan 8.270 nan 0.000 0.437 213 K N -0.117 120.288 120.400 0.008 0.000 2.228 213 K HA -0.048 4.272 4.320 0.000 0.000 0.202 213 K C 2.153 178.755 176.600 0.004 0.000 1.051 213 K CA 0.647 56.938 56.287 0.008 0.000 0.960 213 K CB 0.153 32.661 32.500 0.015 0.000 0.743 213 K HN 0.127 nan 8.250 nan 0.000 0.458 214 R N 0.630 121.133 120.500 0.005 0.000 2.070 214 R HA -0.163 4.177 4.340 0.000 0.000 0.233 214 R C 2.235 178.531 176.300 -0.008 0.000 1.137 214 R CA 1.878 57.977 56.100 -0.001 0.000 0.945 214 R CB -0.245 30.057 30.300 0.003 0.000 0.845 214 R HN 0.332 nan 8.270 nan 0.000 0.430 215 E N 0.794 120.991 120.200 -0.006 0.000 2.114 215 E HA -0.268 4.082 4.350 0.000 0.000 0.199 215 E C 1.995 178.587 176.600 -0.013 0.000 1.008 215 E CA 1.520 57.914 56.400 -0.010 0.000 0.810 215 E CB 0.089 29.786 29.700 -0.006 0.000 0.739 215 E HN 0.260 nan 8.360 nan 0.000 0.456 216 R N -0.068 120.426 120.500 -0.010 0.000 2.073 216 R HA -0.038 4.302 4.340 0.000 0.000 0.229 216 R C 2.566 178.857 176.300 -0.015 0.000 1.120 216 R CA 1.433 57.526 56.100 -0.011 0.000 0.967 216 R CB -0.216 30.081 30.300 -0.006 0.000 0.862 216 R HN 0.298 nan 8.270 nan 0.000 0.436 217 I N 0.818 121.379 120.570 -0.015 0.000 2.226 217 I HA -0.244 3.926 4.170 0.000 0.000 0.245 217 I C 1.999 178.096 176.117 -0.033 0.000 1.100 217 I CA 1.413 62.700 61.300 -0.022 0.000 1.374 217 I CB -0.305 37.683 38.000 -0.021 0.000 1.057 217 I HN 0.238 nan 8.210 nan 0.000 0.413 218 E N 0.771 120.952 120.200 -0.033 0.000 2.153 218 E HA -0.256 4.094 4.350 0.000 0.000 0.194 218 E C 2.028 178.601 176.600 -0.044 0.000 0.988 218 E CA 1.494 57.868 56.400 -0.044 0.000 0.811 218 E CB -0.031 29.643 29.700 -0.043 0.000 0.746 218 E HN 0.648 nan 8.360 nan 0.000 0.466 219 E N 0.704 120.883 120.200 -0.034 0.000 2.170 219 E HA -0.140 4.211 4.350 0.000 0.000 0.191 219 E C 1.748 178.329 176.600 -0.031 0.000 0.981 219 E CA 0.739 57.120 56.400 -0.032 0.000 0.830 219 E CB -0.022 29.663 29.700 -0.025 0.000 0.775 219 E HN 0.137 nan 8.360 nan 0.000 0.470 220 E N 0.262 120.445 120.200 -0.028 0.000 2.371 220 E HA 0.040 4.390 4.350 0.000 0.000 0.194 220 E C 1.816 178.396 176.600 -0.033 0.000 1.012 220 E CA 0.581 56.965 56.400 -0.026 0.000 0.860 220 E CB 0.130 29.817 29.700 -0.021 0.000 0.811 220 E HN 0.408 nan 8.360 nan 0.000 0.502 221 A N 1.150 123.945 122.820 -0.042 0.000 1.854 221 A HA -0.210 4.110 4.320 0.000 0.000 0.214 221 A C 2.012 179.562 177.584 -0.057 0.000 1.192 221 A CA 1.531 53.535 52.037 -0.055 0.000 0.611 221 A CB -0.496 18.463 19.000 -0.068 0.000 0.832 221 A HN 0.324 nan 8.150 nan 0.000 0.442 222 E N 0.026 120.193 120.200 -0.055 0.000 2.097 222 E HA -0.259 4.091 4.350 0.000 0.000 0.196 222 E C 1.083 177.659 176.600 -0.039 0.000 1.000 222 E CA 1.613 57.982 56.400 -0.052 0.000 0.804 222 E CB -0.220 29.450 29.700 -0.050 0.000 0.740 222 E HN 0.539 nan 8.360 nan 0.000 0.454 223 D N -0.468 119.913 120.400 -0.033 0.000 2.350 223 D HA -0.073 4.567 4.640 0.000 0.000 0.216 223 D C 1.093 177.379 176.300 -0.023 0.000 0.968 223 D CA 0.993 54.978 54.000 -0.025 0.000 0.894 223 D CB 0.228 41.015 40.800 -0.021 0.000 0.909 223 D HN 0.302 nan 8.370 nan 0.000 0.520 224 A N -0.231 122.572 122.820 -0.028 0.000 2.345 224 A HA 0.443 4.763 4.320 0.000 0.000 0.225 224 A C 1.534 179.103 177.584 -0.026 0.000 1.243 224 A CA 0.629 52.651 52.037 -0.025 0.000 0.875 224 A CB 0.104 19.088 19.000 -0.028 0.000 0.929 224 A HN 0.148 nan 8.150 nan 0.000 0.502 225 G N -0.192 108.590 108.800 -0.030 0.000 2.198 225 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 225 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 225 G C -0.086 174.787 174.900 -0.045 0.000 1.042 225 G CA 0.513 45.597 45.100 -0.026 0.000 0.791 225 G HN 0.518 nan 8.290 nan 0.000 0.502 226 I N -0.305 120.219 120.570 -0.075 0.000 2.404 226 I HA 0.449 4.619 4.170 0.000 0.000 0.293 226 I C 0.728 176.744 176.117 -0.169 0.000 0.992 226 I CA -1.098 60.122 61.300 -0.132 0.000 1.149 226 I CB 1.689 39.616 38.000 -0.122 0.000 1.315 226 I HN 0.201 nan 8.210 nan 0.000 0.446 227 R N 5.036 125.371 120.500 -0.275 0.000 2.459 227 R HA 0.568 4.908 4.340 0.000 0.000 0.281 227 R C -1.418 174.724 176.300 -0.263 0.000 1.050 227 R CA -0.384 55.556 56.100 -0.266 0.000 1.055 227 R CB 1.316 31.404 30.300 -0.352 0.000 1.045 227 R HN 0.464 nan 8.270 nan 0.000 0.495 228 V N 6.854 126.659 119.914 -0.182 0.000 2.347 228 V HA 0.126 4.246 4.120 0.000 0.000 0.280 228 V C 1.278 177.292 176.094 -0.133 0.000 1.021 228 V CA -0.461 61.748 62.300 -0.151 0.000 0.847 228 V CB 1.536 33.295 31.823 -0.106 0.000 0.990 228 V HN 0.878 nan 8.190 nan 0.000 0.444 229 L N 3.598 124.734 121.223 -0.145 0.000 2.083 229 L HA -0.057 4.283 4.340 0.000 0.000 0.209 229 L C 1.158 178.020 176.870 -0.012 0.000 1.083 229 L CA 1.111 55.887 54.840 -0.107 0.000 0.752 229 L CB -0.137 41.844 42.059 -0.130 0.000 0.899 229 L HN 0.870 nan 8.230 nan 0.000 0.433 230 N N -0.026 118.672 118.700 -0.004 0.000 2.976 230 N HA 0.255 4.995 4.740 0.000 0.000 0.255 230 N C -2.727 172.809 175.510 0.044 0.000 1.312 230 N CA -1.505 51.571 53.050 0.043 0.000 0.897 230 N CB 0.123 38.630 38.487 0.034 0.000 1.184 230 N HN 0.064 nan 8.380 nan 0.000 0.497 231 P HA 0.191 nan 4.420 nan 0.000 0.276 231 P C -0.294 177.050 177.300 0.073 0.000 1.244 231 P CA -0.019 63.079 63.100 -0.003 0.000 0.801 231 P CB 1.008 32.641 31.700 -0.111 0.000 1.006 232 T N 1.723 116.284 114.554 0.011 0.000 2.897 232 T HA 0.249 4.599 4.350 0.000 0.000 0.294 232 T C -0.508 174.204 174.700 0.020 0.000 1.004 232 T CA 0.388 62.536 62.100 0.079 0.000 1.106 232 T CB -0.105 68.779 68.868 0.028 0.000 0.949 232 T HN 0.188 nan 8.240 nan 0.000 0.520 233 Y N 2.013 122.311 120.300 -0.003 0.000 2.417 233 Y HA 0.454 5.004 4.550 0.000 0.000 0.336 233 Y C 0.192 176.091 175.900 -0.001 0.000 0.961 233 Y CA -0.787 57.312 58.100 -0.002 0.000 1.215 233 Y CB 0.582 39.043 38.460 0.001 0.000 1.120 233 Y HN 0.310 nan 8.280 nan 0.000 0.499 234 V N 3.026 122.969 119.914 0.050 0.000 2.837 234 V HA 0.365 4.485 4.120 0.000 0.000 0.310 234 V C -0.455 175.664 176.094 0.042 0.000 1.059 234 V CA -1.222 61.101 62.300 0.037 0.000 1.004 234 V CB 1.723 33.546 31.823 0.000 0.000 1.045 234 V HN 0.533 nan 8.190 nan 0.000 0.465 235 E N 1.783 122.004 120.200 0.035 0.000 2.089 235 E HA 0.543 4.893 4.350 0.000 0.000 0.284 235 E C -0.585 176.025 176.600 0.017 0.000 1.023 235 E CA -0.186 56.233 56.400 0.032 0.000 0.819 235 E CB 1.203 30.921 29.700 0.029 0.000 1.076 235 E HN 0.370 nan 8.360 nan 0.000 0.396 236 V N 0.000 119.923 119.914 0.014 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 0.006 0.000 1.235 236 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556