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 3g71_1_Y DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.711 174.700 0.019 0.000 1.109 95 T CA 0.000 62.108 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 1.372 121.586 120.200 0.024 0.000 2.320 96 E HA 0.754 5.104 4.350 0.000 0.000 0.264 96 E C -1.247 175.381 176.600 0.048 0.000 0.923 96 E CA -1.071 55.349 56.400 0.033 0.000 0.796 96 E CB 1.762 31.480 29.700 0.032 0.000 1.262 96 E HN 0.203 nan 8.360 nan 0.000 0.428 97 L N 1.529 122.795 121.223 0.071 0.000 2.305 97 L HA 0.332 4.672 4.340 0.000 0.000 0.281 97 L C -0.089 176.872 176.870 0.152 0.000 1.085 97 L CA -0.182 54.732 54.840 0.123 0.000 0.813 97 L CB 0.992 43.144 42.059 0.155 0.000 1.157 97 L HN 0.530 nan 8.230 nan 0.000 0.436 98 Q N 1.978 121.842 119.800 0.107 0.000 2.359 98 Q HA 0.620 4.960 4.340 0.000 0.000 0.274 98 Q C -0.967 174.912 176.000 -0.201 0.000 1.074 98 Q CA -0.852 54.955 55.803 0.007 0.000 0.810 98 Q CB 2.803 31.531 28.738 -0.016 0.000 1.342 98 Q HN 0.738 nan 8.270 nan 0.000 0.427 99 A N 2.225 124.776 122.820 -0.448 0.000 2.354 99 A HA 0.447 4.767 4.320 0.000 0.000 0.269 99 A C -0.256 177.116 177.584 -0.353 0.000 1.109 99 A CA -0.303 51.285 52.037 -0.748 0.000 0.800 99 A CB 0.451 18.906 19.000 -0.908 0.000 1.045 99 A HN 0.667 nan 8.150 nan 0.000 0.489 100 R N 0.821 121.142 120.500 -0.298 0.000 2.582 100 R HA 0.491 4.831 4.340 0.000 0.000 0.271 100 R C 0.904 177.116 176.300 -0.147 0.000 1.078 100 R CA 1.032 57.031 56.100 -0.168 0.000 1.127 100 R CB 0.567 30.792 30.300 -0.125 0.000 1.038 100 R HN 1.551 nan 8.270 nan 0.000 0.500 101 G N 1.018 109.756 108.800 -0.103 0.000 2.725 101 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 101 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 101 G C -0.386 174.469 174.900 -0.075 0.000 1.357 101 G CA -0.856 44.192 45.100 -0.086 0.000 0.866 101 G HN 0.502 nan 8.290 nan 0.000 0.548 102 L N 1.389 122.576 121.223 -0.061 0.000 2.480 102 L HA 0.252 4.592 4.340 0.000 0.000 0.243 102 L C 2.062 178.916 176.870 -0.027 0.000 1.315 102 L CA 0.101 54.920 54.840 -0.035 0.000 1.231 102 L CB -0.349 41.700 42.059 -0.018 0.000 1.444 102 L HN 0.681 nan 8.230 nan 0.000 0.409 103 T N -0.747 113.785 114.554 -0.036 0.000 2.759 103 T HA -0.130 4.220 4.350 0.000 0.000 0.269 103 T C 1.537 176.253 174.700 0.027 0.000 1.042 103 T CA 1.335 63.424 62.100 -0.018 0.000 1.140 103 T CB 0.003 68.851 68.868 -0.032 0.000 0.864 103 T HN 0.452 nan 8.240 nan 0.000 0.455 104 E N 0.939 121.156 120.200 0.029 0.000 2.502 104 E HA 0.113 4.463 4.350 0.000 0.000 0.194 104 E C 0.682 177.322 176.600 0.067 0.000 1.062 104 E CA 0.051 56.478 56.400 0.045 0.000 0.867 104 E CB -0.018 29.698 29.700 0.028 0.000 0.888 104 E HN 0.468 nan 8.360 nan 0.000 0.510 105 K N 1.526 121.984 120.400 0.097 0.000 2.451 105 K HA 0.059 4.379 4.320 0.000 0.000 0.280 105 K C -0.495 176.242 176.600 0.227 0.000 1.020 105 K CA 0.519 56.900 56.287 0.158 0.000 1.008 105 K CB 0.495 33.109 32.500 0.190 0.000 0.917 105 K HN -0.201 nan 8.250 nan 0.000 0.478 106 T N 6.308 120.895 114.554 0.055 0.000 2.863 106 T HA 0.413 4.763 4.350 0.000 0.000 0.285 106 T C -2.435 172.040 174.700 -0.375 0.000 1.009 106 T CA -1.332 60.662 62.100 -0.177 0.000 0.989 106 T CB 1.694 70.499 68.868 -0.106 0.000 1.004 106 T HN 0.563 nan 8.240 nan 0.000 0.455 107 P HA 0.317 nan 4.420 nan 0.000 0.278 107 P C -1.253 175.879 177.300 -0.279 0.000 1.258 107 P CA -0.581 62.147 63.100 -0.620 0.000 0.811 107 P CB 0.715 31.857 31.700 -0.931 0.000 1.063 108 D N 1.680 121.985 120.400 -0.158 0.000 2.428 108 D HA 0.285 4.925 4.640 0.000 0.000 0.221 108 D C -0.345 175.907 176.300 -0.081 0.000 1.123 108 D CA -0.255 53.689 54.000 -0.094 0.000 0.869 108 D CB 0.127 40.897 40.800 -0.050 0.000 1.032 108 D HN 0.209 nan 8.370 nan 0.000 0.506 109 L N 1.442 122.614 121.223 -0.086 0.000 2.331 109 L HA 0.354 4.694 4.340 0.000 0.000 0.275 109 L C 1.052 177.896 176.870 -0.043 0.000 1.022 109 L CA -1.014 53.789 54.840 -0.063 0.000 0.812 109 L CB 1.754 43.770 42.059 -0.073 0.000 1.257 109 L HN 0.407 nan 8.230 nan 0.000 0.435 110 S N -0.539 115.144 115.700 -0.029 0.000 2.600 110 S HA 0.060 4.530 4.470 0.000 0.000 0.265 110 S C 0.572 175.160 174.600 -0.021 0.000 1.325 110 S CA -0.696 57.491 58.200 -0.021 0.000 1.002 110 S CB 0.878 64.069 63.200 -0.014 0.000 0.921 110 S HN 0.607 nan 8.310 nan 0.000 0.554 111 D N 0.667 121.057 120.400 -0.017 0.000 2.190 111 D HA -0.124 4.516 4.640 0.000 0.000 0.200 111 D C 1.695 177.988 176.300 -0.012 0.000 0.992 111 D CA 1.584 55.575 54.000 -0.015 0.000 0.854 111 D CB -0.201 40.592 40.800 -0.012 0.000 0.936 111 D HN 0.778 nan 8.370 nan 0.000 0.462 112 E N 0.744 120.938 120.200 -0.010 0.000 2.076 112 E HA -0.106 4.244 4.350 0.000 0.000 0.190 112 E C 1.267 177.863 176.600 -0.006 0.000 0.979 112 E CA 0.966 57.362 56.400 -0.007 0.000 0.807 112 E CB -0.032 29.665 29.700 -0.004 0.000 0.761 112 E HN 0.035 nan 8.360 nan 0.000 0.454 113 D N -0.409 119.986 120.400 -0.009 0.000 2.219 113 D HA -0.029 4.611 4.640 0.000 0.000 0.205 113 D C 1.493 177.785 176.300 -0.014 0.000 0.970 113 D CA 1.213 55.208 54.000 -0.009 0.000 0.851 113 D CB -0.150 40.643 40.800 -0.011 0.000 0.943 113 D HN 0.293 nan 8.370 nan 0.000 0.488 114 A N 0.099 122.907 122.820 -0.020 0.000 2.016 114 A HA -0.051 4.269 4.320 0.000 0.000 0.217 114 A C 2.122 179.697 177.584 -0.015 0.000 1.162 114 A CA 0.654 52.676 52.037 -0.026 0.000 0.662 114 A CB -0.183 18.797 19.000 -0.033 0.000 0.812 114 A HN 0.042 nan 8.150 nan 0.000 0.450 115 R N -0.236 120.259 120.500 -0.008 0.000 2.062 115 R HA 0.039 4.379 4.340 0.000 0.000 0.229 115 R C 1.832 178.136 176.300 0.006 0.000 1.128 115 R CA 1.206 57.305 56.100 -0.001 0.000 0.960 115 R CB -0.319 29.980 30.300 -0.002 0.000 0.855 115 R HN 0.514 nan 8.270 nan 0.000 0.432 116 L N 0.809 122.036 121.223 0.006 0.000 2.141 116 L HA -0.168 4.172 4.340 0.000 0.000 0.209 116 L C 2.419 179.301 176.870 0.021 0.000 1.094 116 L CA 0.468 55.316 54.840 0.013 0.000 0.763 116 L CB -0.332 41.733 42.059 0.010 0.000 0.908 116 L HN 0.248 nan 8.230 nan 0.000 0.437 117 L N -0.504 120.728 121.223 0.016 0.000 2.072 117 L HA -0.134 4.206 4.340 0.000 0.000 0.205 117 L C 2.415 179.310 176.870 0.042 0.000 1.079 117 L CA 1.889 56.742 54.840 0.022 0.000 0.752 117 L CB -0.532 41.526 42.059 -0.000 0.000 0.906 117 L HN 0.090 nan 8.230 nan 0.000 0.436 118 T N -1.061 113.510 114.554 0.028 0.000 2.915 118 T HA -0.203 4.147 4.350 0.000 0.000 0.269 118 T C 1.715 176.468 174.700 0.088 0.000 1.071 118 T CA 1.449 63.581 62.100 0.052 0.000 1.132 118 T CB -0.093 68.788 68.868 0.021 0.000 0.878 118 T HN 0.472 nan 8.240 nan 0.000 0.479 119 Q N 0.944 120.777 119.800 0.055 0.000 2.049 119 Q HA -0.040 4.300 4.340 0.000 0.000 0.198 119 Q C 2.533 178.563 176.000 0.050 0.000 0.971 119 Q CA 0.982 56.811 55.803 0.044 0.000 0.833 119 Q CB -0.037 28.716 28.738 0.025 0.000 0.896 119 Q HN 0.357 nan 8.270 nan 0.000 0.434 120 R N -0.404 120.131 120.500 0.059 0.000 2.091 120 R HA -0.222 4.118 4.340 0.000 0.000 0.238 120 R C 2.445 178.787 176.300 0.070 0.000 1.136 120 R CA 1.799 57.934 56.100 0.059 0.000 0.959 120 R CB -0.474 29.862 30.300 0.060 0.000 0.856 120 R HN 0.501 nan 8.270 nan 0.000 0.437 121 H N 0.086 119.157 119.070 0.001 0.000 2.423 121 H HA -0.090 4.466 4.556 0.000 0.000 0.297 121 H C 2.039 177.365 175.328 -0.003 0.000 1.075 121 H CA 1.526 57.572 56.048 -0.003 0.000 1.342 121 H CB 0.150 29.909 29.762 -0.006 0.000 1.395 121 H HN 0.187 nan 8.280 nan 0.000 0.530 122 R N 0.284 120.765 120.500 -0.032 0.000 2.057 122 R HA -0.044 4.296 4.340 0.000 0.000 0.224 122 R C 2.417 178.673 176.300 -0.073 0.000 1.136 122 R CA 1.083 57.140 56.100 -0.071 0.000 0.968 122 R CB -0.018 30.291 30.300 0.015 0.000 0.863 122 R HN 0.145 nan 8.270 nan 0.000 0.433 123 V N 0.599 120.495 119.914 -0.030 0.000 2.261 123 V HA -0.043 4.077 4.120 0.000 0.000 0.246 123 V C 1.630 177.709 176.094 -0.025 0.000 1.047 123 V CA 1.603 63.892 62.300 -0.018 0.000 1.015 123 V CB -1.161 30.665 31.823 0.006 0.000 0.642 123 V HN 0.801 nan 8.190 nan 0.000 0.446 124 G N 1.052 109.836 108.800 -0.026 0.000 2.569 124 G HA2 -0.264 3.696 3.960 0.000 0.000 0.259 124 G HA3 -0.264 3.696 3.960 0.000 0.000 0.259 124 G C -0.213 174.694 174.900 0.012 0.000 1.263 124 G CA 0.432 45.513 45.100 -0.031 0.000 0.928 124 G HN 0.968 nan 8.290 nan 0.000 0.572 125 K N -0.947 119.439 120.400 -0.023 0.000 2.597 125 K HA 0.652 4.972 4.320 0.000 0.000 0.282 125 K C -3.084 173.377 176.600 -0.231 0.000 0.975 125 K CA -1.284 54.979 56.287 -0.039 0.000 0.867 125 K CB 1.700 34.238 32.500 0.062 0.000 1.465 125 K HN 0.657 nan 8.250 nan 0.000 0.417 126 P HA 0.121 nan 4.420 nan 0.000 0.276 126 P C 0.062 176.964 177.300 -0.664 0.000 1.252 126 P CA -0.372 62.327 63.100 -0.669 0.000 0.802 126 P CB 0.835 31.969 31.700 -0.943 0.000 1.035 127 Q N -0.229 119.332 119.800 -0.398 0.000 2.152 127 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 127 Q C 0.064 176.003 176.000 -0.102 0.000 0.985 127 Q CA 0.994 56.678 55.803 -0.199 0.000 0.863 127 Q CB -0.494 28.176 28.738 -0.113 0.000 0.904 127 Q HN 0.465 nan 8.270 nan 0.000 0.422 128 F N 0.603 120.447 119.950 -0.177 0.000 3.074 128 F HA -0.226 4.301 4.527 0.000 0.000 0.287 128 F C -0.117 175.721 175.800 0.063 0.000 0.932 128 F CA -0.481 57.368 58.000 -0.252 0.000 0.995 128 F CB -1.432 37.261 39.000 -0.512 0.000 0.966 128 F HN 0.156 nan 8.300 nan 0.000 0.721 129 N N 0.951 119.805 118.700 0.257 0.000 2.495 129 N HA 0.291 5.031 4.740 0.000 0.000 0.280 129 N C 0.371 176.091 175.510 0.350 0.000 1.168 129 N CA -0.698 52.445 53.050 0.154 0.000 0.978 129 N CB 0.730 39.050 38.487 -0.279 0.000 1.191 129 N HN 0.285 nan 8.380 nan 0.000 0.497 130 R N 0.932 121.530 120.500 0.164 0.000 2.570 130 R HA -0.063 4.277 4.340 0.000 0.000 0.277 130 R C 0.158 176.564 176.300 0.176 0.000 1.039 130 R CA -0.155 55.974 56.100 0.048 0.000 1.065 130 R CB 0.350 30.628 30.300 -0.036 0.000 0.964 130 R HN 0.572 nan 8.270 nan 0.000 0.428 131 Q N 3.450 123.278 119.800 0.046 0.000 2.263 131 Q HA -0.076 4.264 4.340 0.000 0.000 0.289 131 Q C -0.780 175.263 176.000 0.072 0.000 1.061 131 Q CA 0.119 55.983 55.803 0.102 0.000 0.927 131 Q CB 0.533 29.285 28.738 0.022 0.000 1.154 131 Q HN 0.625 nan 8.270 nan 0.000 0.378 132 D N 1.110 121.557 120.400 0.078 0.000 2.981 132 D HA -0.223 4.417 4.640 0.000 0.000 0.223 132 D C 0.735 176.908 176.300 -0.212 0.000 1.151 132 D CA 1.352 55.235 54.000 -0.196 0.000 0.827 132 D CB -1.362 39.339 40.800 -0.165 0.000 1.101 132 D HN 0.982 nan 8.370 nan 0.000 0.426 133 H N -0.033 119.034 119.070 -0.006 0.000 2.423 133 H HA -0.120 4.436 4.556 0.000 0.000 0.297 133 H C 1.761 177.097 175.328 0.014 0.000 1.075 133 H CA 1.938 57.998 56.048 0.019 0.000 1.342 133 H CB -0.570 29.242 29.762 0.084 0.000 1.395 133 H HN 0.635 nan 8.280 nan 0.000 0.530 134 H N 0.145 118.790 119.070 -0.708 0.000 2.547 134 H HA 0.226 4.782 4.556 0.000 0.000 0.272 134 H C 1.723 176.932 175.328 -0.198 0.000 0.989 134 H CA 0.286 56.057 56.048 -0.461 0.000 1.214 134 H CB 0.094 29.550 29.762 -0.511 0.000 1.389 134 H HN 0.219 nan 8.280 nan 0.000 0.577 135 K N -0.412 119.639 120.400 -0.582 0.000 2.356 135 K HA 0.106 4.426 4.320 0.000 0.000 0.195 135 K C -0.075 176.417 176.600 -0.180 0.000 1.037 135 K CA 0.288 56.357 56.287 -0.362 0.000 1.014 135 K CB 0.498 32.753 32.500 -0.408 0.000 0.815 135 K HN 0.006 nan 8.250 nan 0.000 0.507 136 K N 0.391 120.704 120.400 -0.145 0.000 2.553 136 K HA 0.185 4.505 4.320 0.000 0.000 0.250 136 K C -0.212 176.365 176.600 -0.037 0.000 0.953 136 K CA -0.241 56.000 56.287 -0.075 0.000 0.800 136 K CB 1.434 33.892 32.500 -0.069 0.000 1.243 136 K HN -0.271 nan 8.250 nan 0.000 0.435 137 K N 1.634 122.022 120.400 -0.020 0.000 2.209 137 K HA -0.149 4.171 4.320 0.000 0.000 0.204 137 K C 1.312 177.917 176.600 0.009 0.000 1.048 137 K CA 1.410 57.698 56.287 0.002 0.000 0.940 137 K CB 0.115 32.617 32.500 0.003 0.000 0.729 137 K HN 0.507 nan 8.250 nan 0.000 0.451 138 R N 0.327 120.826 120.500 -0.002 0.000 2.276 138 R HA 0.033 4.373 4.340 0.000 0.000 0.203 138 R C 0.124 176.426 176.300 0.003 0.000 1.017 138 R CA 0.354 56.453 56.100 -0.001 0.000 1.010 138 R CB 0.010 30.305 30.300 -0.009 0.000 0.900 138 R HN -0.165 nan 8.270 nan 0.000 0.469 139 V N 3.180 123.099 119.914 0.007 0.000 2.318 139 V HA 0.147 4.267 4.120 0.000 0.000 0.271 139 V C 0.321 176.452 176.094 0.063 0.000 1.030 139 V CA -0.689 61.622 62.300 0.018 0.000 0.844 139 V CB 1.047 32.872 31.823 0.004 0.000 1.015 139 V HN 0.430 nan 8.190 nan 0.000 0.460 140 S N 2.914 118.643 115.700 0.048 0.000 2.600 140 S HA 0.076 4.546 4.470 0.000 0.000 0.265 140 S C 1.380 176.016 174.600 0.061 0.000 1.325 140 S CA 0.408 58.643 58.200 0.058 0.000 1.002 140 S CB 1.254 64.472 63.200 0.029 0.000 0.921 140 S HN 0.685 nan 8.310 nan 0.000 0.554 141 T N 1.038 115.605 114.554 0.021 0.000 2.915 141 T HA -0.029 4.321 4.350 0.000 0.000 0.269 141 T C 1.050 175.716 174.700 -0.057 0.000 1.071 141 T CA 1.208 63.232 62.100 -0.126 0.000 1.132 141 T CB -0.682 68.098 68.868 -0.147 0.000 0.878 141 T HN 0.766 nan 8.240 nan 0.000 0.479 142 S N 1.356 117.060 115.700 0.007 0.000 2.563 142 S HA -0.009 4.461 4.470 0.000 0.000 0.294 142 S C -0.219 174.431 174.600 0.083 0.000 1.279 142 S CA -0.652 57.580 58.200 0.052 0.000 1.069 142 S CB -0.120 63.100 63.200 0.033 0.000 0.828 142 S HN 0.519 nan 8.310 nan 0.000 0.497 143 W N 6.954 128.237 121.300 -0.028 0.000 2.308 143 W HA 0.238 4.898 4.660 0.000 0.000 0.324 143 W C -0.393 176.114 176.519 -0.020 0.000 1.387 143 W CA -0.437 56.895 57.345 -0.021 0.000 1.250 143 W CB 0.353 29.790 29.460 -0.038 0.000 1.257 143 W HN 0.591 nan 8.180 nan 0.000 0.554 144 R N 5.108 125.096 120.500 -0.854 0.000 2.686 144 R HA 0.213 4.553 4.340 0.000 0.000 0.283 144 R C -0.444 175.194 176.300 -1.103 0.000 0.978 144 R CA -1.160 54.525 56.100 -0.692 0.000 0.897 144 R CB 1.957 32.041 30.300 -0.359 0.000 1.192 144 R HN 0.512 nan 8.270 nan 0.000 0.457 145 K N 4.156 124.193 120.400 -0.604 0.000 2.416 145 K HA 0.120 4.440 4.320 0.000 0.000 0.283 145 K C -1.873 174.556 176.600 -0.285 0.000 1.037 145 K CA -1.095 54.987 56.287 -0.341 0.000 0.995 145 K CB 0.478 32.949 32.500 -0.048 0.000 0.938 145 K HN 0.220 nan 8.250 nan 0.000 0.475 146 P HA 0.038 nan 4.420 nan 0.000 0.269 146 P C -0.453 176.811 177.300 -0.061 0.000 1.263 146 P CA -0.053 62.966 63.100 -0.136 0.000 0.813 146 P CB 0.718 32.379 31.700 -0.065 0.000 0.868 147 R N 2.156 122.616 120.500 -0.067 0.000 2.223 147 R HA 0.090 4.430 4.340 0.000 0.000 0.198 147 R C 1.365 177.651 176.300 -0.023 0.000 0.984 147 R CA 0.140 56.218 56.100 -0.038 0.000 1.018 147 R CB -0.317 29.956 30.300 -0.045 0.000 0.945 147 R HN 0.472 nan 8.270 nan 0.000 0.479 148 G N 2.103 110.888 108.800 -0.026 0.000 2.272 148 G HA2 -0.081 3.879 3.960 0.000 0.000 0.247 148 G HA3 -0.081 3.879 3.960 0.000 0.000 0.247 148 G C 0.791 175.688 174.900 -0.005 0.000 1.272 148 G CA -0.297 44.794 45.100 -0.016 0.000 0.921 148 G HN 0.144 nan 8.290 nan 0.000 0.495 149 Q N 1.647 121.446 119.800 -0.003 0.000 2.308 149 Q HA -0.114 4.226 4.340 0.000 0.000 0.209 149 Q C 2.121 178.125 176.000 0.007 0.000 0.985 149 Q CA 1.135 56.940 55.803 0.003 0.000 0.881 149 Q CB -0.002 28.737 28.738 0.002 0.000 0.917 149 Q HN 0.725 nan 8.270 nan 0.000 0.443 150 L N -0.356 120.870 121.223 0.004 0.000 2.731 150 L HA 0.167 4.507 4.340 0.000 0.000 0.240 150 L C 0.888 177.764 176.870 0.010 0.000 1.120 150 L CA -0.355 54.490 54.840 0.007 0.000 0.913 150 L CB 0.470 42.531 42.059 0.004 0.000 1.213 150 L HN -0.124 nan 8.230 nan 0.000 0.515 151 S N 1.055 116.760 115.700 0.009 0.000 2.673 151 S HA -0.062 4.408 4.470 0.000 0.000 0.308 151 S C 1.467 176.083 174.600 0.027 0.000 1.246 151 S CA -0.233 57.974 58.200 0.012 0.000 1.077 151 S CB 0.388 63.591 63.200 0.005 0.000 0.814 151 S HN 0.149 nan 8.310 nan 0.000 0.503 152 K N 4.234 124.652 120.400 0.030 0.000 2.147 152 K HA -0.151 4.169 4.320 0.000 0.000 0.205 152 K C 2.019 178.655 176.600 0.060 0.000 1.049 152 K CA 1.456 57.768 56.287 0.041 0.000 0.936 152 K CB -0.380 32.144 32.500 0.039 0.000 0.722 152 K HN 0.835 nan 8.250 nan 0.000 0.446 153 Q N 0.834 120.676 119.800 0.070 0.000 2.123 153 Q HA -0.066 4.274 4.340 0.000 0.000 0.199 153 Q C 2.267 178.334 176.000 0.112 0.000 0.966 153 Q CA 0.848 56.714 55.803 0.106 0.000 0.845 153 Q CB 0.120 28.935 28.738 0.129 0.000 0.907 153 Q HN 0.153 nan 8.270 nan 0.000 0.439 154 R N 0.221 120.771 120.500 0.082 0.000 2.120 154 R HA -0.088 4.252 4.340 0.000 0.000 0.234 154 R C 1.792 178.136 176.300 0.074 0.000 1.123 154 R CA 1.227 57.374 56.100 0.079 0.000 0.975 154 R CB 0.073 30.401 30.300 0.046 0.000 0.866 154 R HN 0.194 nan 8.270 nan 0.000 0.446 155 R N -0.939 119.598 120.500 0.062 0.000 2.307 155 R HA 0.042 4.382 4.340 0.000 0.000 0.199 155 R C 0.823 177.160 176.300 0.061 0.000 1.000 155 R CA 0.598 56.730 56.100 0.054 0.000 1.023 155 R CB 0.302 30.627 30.300 0.041 0.000 0.908 155 R HN 0.469 nan 8.270 nan 0.000 0.473 156 G N 1.660 110.507 108.800 0.078 0.000 2.182 156 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 156 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 156 G C 0.106 175.047 174.900 0.069 0.000 1.042 156 G CA -0.295 44.856 45.100 0.084 0.000 0.775 156 G HN 0.248 nan 8.290 nan 0.000 0.501 157 I N 0.679 121.287 120.570 0.063 0.000 2.533 157 I HA 0.101 4.271 4.170 0.000 0.000 0.284 157 I C 1.253 177.402 176.117 0.053 0.000 1.109 157 I CA -0.184 61.146 61.300 0.051 0.000 1.412 157 I CB 0.865 38.891 38.000 0.044 0.000 1.396 157 I HN 0.123 nan 8.210 nan 0.000 0.543 158 K N 5.533 125.960 120.400 0.044 0.000 2.453 158 K HA 0.078 4.399 4.320 0.000 0.000 0.280 158 K C 0.926 177.547 176.600 0.035 0.000 1.045 158 K CA 1.073 57.384 56.287 0.040 0.000 1.059 158 K CB 0.192 32.711 32.500 0.031 0.000 0.901 158 K HN 0.968 nan 8.250 nan 0.000 0.475 159 G N 4.026 112.847 108.800 0.035 0.000 2.218 159 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 159 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 159 G C 0.555 175.478 174.900 0.039 0.000 0.994 159 G CA -0.231 44.885 45.100 0.027 0.000 0.637 159 G HN 0.598 nan 8.290 nan 0.000 0.505 160 K N 1.322 121.756 120.400 0.057 0.000 2.417 160 K HA 0.459 4.779 4.320 0.000 0.000 0.196 160 K C 1.163 177.826 176.600 0.106 0.000 1.023 160 K CA 0.817 57.152 56.287 0.080 0.000 1.122 160 K CB 0.171 32.719 32.500 0.080 0.000 0.850 160 K HN 1.733 nan 8.250 nan 0.000 0.521 161 G N 1.660 110.510 108.800 0.083 0.000 2.719 161 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 161 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 161 G C -1.230 173.736 174.900 0.110 0.000 1.201 161 G CA -0.931 44.221 45.100 0.086 0.000 0.768 161 G HN 0.110 nan 8.290 nan 0.000 0.629 162 D N 0.510 120.927 120.400 0.029 0.000 2.350 162 D HA 0.471 5.111 4.640 0.000 0.000 0.249 162 D C 0.788 177.200 176.300 0.185 0.000 1.119 162 D CA 0.614 54.650 54.000 0.060 0.000 0.886 162 D CB 1.582 42.280 40.800 -0.170 0.000 1.195 162 D HN 0.449 nan 8.370 nan 0.000 0.437 163 T N 1.034 115.736 114.554 0.246 0.000 2.909 163 T HA 0.197 4.547 4.350 0.000 0.000 0.289 163 T C 0.117 174.798 174.700 -0.031 0.000 1.005 163 T CA -0.666 61.582 62.100 0.246 0.000 1.084 163 T CB 0.802 69.850 68.868 0.299 0.000 0.975 163 T HN -0.007 nan 8.240 nan 0.000 0.509 164 V N 5.706 125.331 119.914 -0.481 0.000 2.485 164 V HA 0.246 4.366 4.120 0.000 0.000 0.287 164 V C 0.496 176.473 176.094 -0.195 0.000 1.022 164 V CA 0.535 62.364 62.300 -0.784 0.000 1.067 164 V CB 0.226 31.381 31.823 -1.113 0.000 0.967 164 V HN 0.881 nan 8.190 nan 0.000 0.479 165 E N 2.513 122.703 120.200 -0.016 0.000 2.416 165 E HA 0.626 4.976 4.350 0.000 0.000 0.273 165 E C 0.590 177.260 176.600 0.116 0.000 0.935 165 E CA -0.409 56.066 56.400 0.126 0.000 0.784 165 E CB 1.968 31.816 29.700 0.246 0.000 1.301 165 E HN 0.523 nan 8.360 nan 0.000 0.454 166 A N 0.786 123.639 122.820 0.056 0.000 2.066 166 A HA -0.009 4.311 4.320 0.000 0.000 0.218 166 A C 1.806 179.406 177.584 0.027 0.000 1.157 166 A CA 1.503 53.558 52.037 0.030 0.000 0.670 166 A CB -0.690 18.315 19.000 0.009 0.000 0.804 166 A HN 0.661 nan 8.150 nan 0.000 0.453 167 G N -2.009 106.784 108.800 -0.012 0.000 2.625 167 G HA2 -0.037 3.923 3.960 0.000 0.000 0.214 167 G HA3 -0.037 3.923 3.960 0.000 0.000 0.214 167 G C 0.934 175.711 174.900 -0.205 0.000 1.132 167 G CA 0.521 45.544 45.100 -0.130 0.000 0.782 167 G HN 0.487 nan 8.290 nan 0.000 0.538 168 F N 0.324 120.280 119.950 0.009 0.000 2.749 168 F HA 0.332 4.859 4.527 0.000 0.000 0.300 168 F C 1.416 177.230 175.800 0.024 0.000 1.103 168 F CA -0.521 57.506 58.000 0.046 0.000 1.342 168 F CB 0.350 39.426 39.000 0.127 0.000 1.098 168 F HN -0.184 nan 8.300 nan 0.000 0.586 169 R N 1.397 121.979 120.500 0.137 0.000 2.698 169 R HA 0.048 4.388 4.340 0.000 0.000 0.266 169 R C 0.612 176.950 176.300 0.063 0.000 1.026 169 R CA 0.098 56.244 56.100 0.076 0.000 1.102 169 R CB 0.271 30.591 30.300 0.035 0.000 0.978 169 R HN 0.165 nan 8.270 nan 0.000 0.436 170 S N 2.545 118.278 115.700 0.055 0.000 2.617 170 S HA 0.410 4.880 4.470 0.000 0.000 0.269 170 S C -2.339 172.279 174.600 0.030 0.000 1.292 170 S CA -1.414 56.813 58.200 0.045 0.000 1.010 170 S CB 0.953 64.181 63.200 0.047 0.000 0.944 170 S HN 0.277 nan 8.310 nan 0.000 0.536 171 P HA 0.146 nan 4.420 nan 0.000 0.265 171 P C 0.806 178.117 177.300 0.018 0.000 1.193 171 P CA -0.005 63.105 63.100 0.017 0.000 0.765 171 P CB 0.141 31.850 31.700 0.015 0.000 0.823 172 T N 2.561 117.123 114.554 0.014 0.000 2.653 172 T HA -0.277 4.073 4.350 0.000 0.000 0.268 172 T C 1.761 176.470 174.700 0.016 0.000 1.035 172 T CA 2.163 64.271 62.100 0.014 0.000 1.154 172 T CB -0.677 68.197 68.868 0.010 0.000 0.862 172 T HN 0.506 nan 8.240 nan 0.000 0.441 173 A N -0.202 122.626 122.820 0.014 0.000 2.076 173 A HA 0.028 4.348 4.320 0.000 0.000 0.220 173 A C 2.311 179.905 177.584 0.018 0.000 1.160 173 A CA 1.322 53.367 52.037 0.014 0.000 0.653 173 A CB -0.380 18.625 19.000 0.009 0.000 0.801 173 A HN 0.407 nan 8.150 nan 0.000 0.455 174 V N -1.434 118.493 119.914 0.022 0.000 3.451 174 V HA 0.181 4.301 4.120 0.000 0.000 0.288 174 V C 0.890 177.004 176.094 0.035 0.000 1.502 174 V CA -0.286 62.030 62.300 0.027 0.000 1.026 174 V CB -0.242 31.596 31.823 0.024 0.000 0.840 174 V HN 0.555 nan 8.190 nan 0.000 0.437 175 R N 0.757 121.276 120.500 0.032 0.000 2.488 175 R HA 0.253 4.593 4.340 0.000 0.000 0.317 175 R C 1.226 177.549 176.300 0.038 0.000 0.941 175 R CA 1.395 57.514 56.100 0.033 0.000 1.076 175 R CB -0.152 30.164 30.300 0.027 0.000 0.917 175 R HN 0.531 nan 8.270 nan 0.000 0.407 176 G N 3.220 112.045 108.800 0.042 0.000 2.176 176 G HA2 -0.259 3.701 3.960 0.000 0.000 0.232 176 G HA3 -0.259 3.701 3.960 0.000 0.000 0.232 176 G C -0.146 174.795 174.900 0.069 0.000 0.986 176 G CA -0.020 45.109 45.100 0.048 0.000 0.643 176 G HN 0.565 nan 8.290 nan 0.000 0.522 177 K N 0.721 121.165 120.400 0.074 0.000 2.202 177 K HA 0.326 4.646 4.320 0.000 0.000 0.264 177 K C 0.476 177.155 176.600 0.132 0.000 1.010 177 K CA -0.732 55.621 56.287 0.111 0.000 0.940 177 K CB 0.649 33.205 32.500 0.093 0.000 0.983 177 K HN 0.364 nan 8.250 nan 0.000 0.475 178 H N 3.652 122.776 119.070 0.089 0.000 2.771 178 H HA 0.025 4.581 4.556 0.000 0.000 0.364 178 H C -1.665 173.710 175.328 0.078 0.000 1.133 178 H CA -1.362 54.741 56.048 0.092 0.000 1.423 178 H CB 1.142 30.984 29.762 0.133 0.000 1.425 178 H HN 0.366 nan 8.280 nan 0.000 0.606 179 P HA -0.161 nan 4.420 nan 0.000 0.224 179 P C 1.256 178.604 177.300 0.080 0.000 1.142 179 P CA 1.452 64.512 63.100 -0.066 0.000 0.778 179 P CB 0.076 31.684 31.700 -0.152 0.000 0.764 180 S N -1.746 114.157 115.700 0.339 0.000 2.446 180 S HA 0.191 4.661 4.470 0.000 0.000 0.225 180 S C 1.795 176.411 174.600 0.027 0.000 1.016 180 S CA 1.035 59.371 58.200 0.227 0.000 0.943 180 S CB -0.819 62.611 63.200 0.383 0.000 0.786 180 S HN 0.288 nan 8.310 nan 0.000 0.508 181 G N -0.066 108.784 108.800 0.083 0.000 2.255 181 G HA2 -0.135 3.825 3.960 0.000 0.000 0.196 181 G HA3 -0.135 3.825 3.960 0.000 0.000 0.196 181 G C -0.023 174.883 174.900 0.009 0.000 0.998 181 G CA -0.433 44.653 45.100 -0.023 0.000 0.656 181 G HN 0.464 nan 8.290 nan 0.000 0.490 182 F N 2.063 122.046 119.950 0.055 0.000 2.459 182 F HA 0.448 4.975 4.527 0.000 0.000 0.346 182 F C 0.953 176.777 175.800 0.041 0.000 1.128 182 F CA -0.213 57.799 58.000 0.020 0.000 1.268 182 F CB 0.662 39.637 39.000 -0.042 0.000 1.161 182 F HN -0.092 nan 8.300 nan 0.000 0.583 183 E N 2.683 123.046 120.200 0.273 0.000 2.227 183 E HA 0.143 4.493 4.350 0.000 0.000 0.282 183 E C -0.548 176.112 176.600 0.100 0.000 1.015 183 E CA -0.356 56.135 56.400 0.150 0.000 0.823 183 E CB 1.199 30.962 29.700 0.106 0.000 1.081 183 E HN 0.584 nan 8.360 nan 0.000 0.396 184 E N 1.134 121.378 120.200 0.072 0.000 2.331 184 E HA 0.306 4.656 4.350 0.000 0.000 0.272 184 E C -0.674 175.926 176.600 -0.000 0.000 1.036 184 E CA -0.447 55.962 56.400 0.016 0.000 0.864 184 E CB 1.602 31.324 29.700 0.037 0.000 1.035 184 E HN 0.083 nan 8.360 nan 0.000 0.408 185 V N 3.498 123.390 119.914 -0.037 0.000 2.482 185 V HA 0.230 4.350 4.120 0.000 0.000 0.295 185 V C -0.139 175.923 176.094 -0.054 0.000 1.026 185 V CA -0.700 61.581 62.300 -0.031 0.000 0.856 185 V CB 1.598 33.400 31.823 -0.035 0.000 1.001 185 V HN 0.565 nan 8.190 nan 0.000 0.424 186 R N 3.248 123.722 120.500 -0.043 0.000 2.267 186 R HA 0.557 4.897 4.340 0.000 0.000 0.319 186 R C -0.846 175.371 176.300 -0.139 0.000 1.067 186 R CA -0.065 55.976 56.100 -0.099 0.000 0.936 186 R CB 1.269 31.528 30.300 -0.067 0.000 1.006 186 R HN 0.539 nan 8.270 nan 0.000 0.452 187 V N 5.604 125.392 119.914 -0.211 0.000 2.513 187 V HA 0.278 4.398 4.120 0.000 0.000 0.299 187 V C -0.036 175.874 176.094 -0.307 0.000 1.035 187 V CA -0.245 61.953 62.300 -0.170 0.000 0.889 187 V CB 1.645 33.413 31.823 -0.092 0.000 0.988 187 V HN 0.948 nan 8.190 nan 0.000 0.440 188 H N 5.562 124.625 119.070 -0.012 0.000 2.615 188 H HA 0.275 4.831 4.556 0.000 0.000 0.275 188 H C 0.447 175.769 175.328 -0.009 0.000 0.981 188 H CA 0.651 56.694 56.048 -0.008 0.000 1.252 188 H CB 0.793 30.552 29.762 -0.005 0.000 1.447 188 H HN 0.823 nan 8.280 nan 0.000 0.498 189 N N -0.618 118.141 118.700 0.098 0.000 3.316 189 N HA 0.100 4.840 4.740 0.000 0.000 0.300 189 N C 0.497 176.019 175.510 0.021 0.000 1.567 189 N CA -0.505 52.575 53.050 0.049 0.000 0.821 189 N CB 2.001 40.518 38.487 0.050 0.000 1.748 189 N HN -0.267 nan 8.380 nan 0.000 0.603 190 V N 0.470 120.391 119.914 0.012 0.000 2.427 190 V HA -0.153 3.967 4.120 0.000 0.000 0.248 190 V C 1.184 177.280 176.094 0.003 0.000 1.051 190 V CA 1.634 63.934 62.300 0.001 0.000 1.048 190 V CB -0.726 31.096 31.823 -0.001 0.000 0.666 190 V HN 0.624 nan 8.190 nan 0.000 0.456 191 D N -0.058 120.347 120.400 0.010 0.000 2.371 191 D HA -0.100 4.540 4.640 0.000 0.000 0.221 191 D C 1.495 177.803 176.300 0.014 0.000 0.986 191 D CA 0.727 54.733 54.000 0.010 0.000 0.899 191 D CB -0.110 40.696 40.800 0.010 0.000 0.902 191 D HN 0.413 nan 8.370 nan 0.000 0.530 192 D N -0.291 120.122 120.400 0.020 0.000 2.348 192 D HA 0.056 4.696 4.640 0.000 0.000 0.211 192 D C 1.922 178.225 176.300 0.005 0.000 0.998 192 D CA 0.039 54.054 54.000 0.025 0.000 0.873 192 D CB 0.367 41.199 40.800 0.053 0.000 0.925 192 D HN 0.254 nan 8.370 nan 0.000 0.524 193 L N 0.396 121.616 121.223 -0.005 0.000 2.554 193 L HA 0.091 4.431 4.340 0.000 0.000 0.226 193 L C 0.948 177.810 176.870 -0.013 0.000 1.137 193 L CA 0.256 55.085 54.840 -0.018 0.000 0.863 193 L CB 0.132 42.177 42.059 -0.024 0.000 0.985 193 L HN -0.155 nan 8.230 nan 0.000 0.451 194 E N 0.138 120.335 120.200 -0.005 0.000 2.194 194 E HA 0.308 4.658 4.350 0.000 0.000 0.284 194 E C 0.780 177.381 176.600 0.000 0.000 1.035 194 E CA 0.546 56.945 56.400 -0.002 0.000 0.836 194 E CB 0.641 30.341 29.700 0.000 0.000 1.070 194 E HN 0.242 nan 8.360 nan 0.000 0.401 195 G N 2.780 111.580 108.800 -0.000 0.000 2.179 195 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 195 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 195 G C 0.016 174.918 174.900 0.003 0.000 0.990 195 G CA -0.038 45.063 45.100 0.003 0.000 0.646 195 G HN 0.486 nan 8.290 nan 0.000 0.517 196 V N 1.687 121.600 119.914 -0.003 0.000 2.461 196 V HA 0.468 4.588 4.120 0.000 0.000 0.275 196 V C 0.146 176.240 176.094 -0.000 0.000 1.047 196 V CA -0.209 62.088 62.300 -0.006 0.000 0.955 196 V CB 1.678 33.487 31.823 -0.024 0.000 0.988 196 V HN 0.338 nan 8.190 nan 0.000 0.471 197 D N 4.185 124.593 120.400 0.013 0.000 2.411 197 D HA 0.265 4.905 4.640 0.000 0.000 0.225 197 D C 1.242 177.570 176.300 0.046 0.000 1.156 197 D CA -0.048 53.969 54.000 0.029 0.000 0.874 197 D CB 1.416 42.238 40.800 0.037 0.000 1.034 197 D HN 0.595 nan 8.370 nan 0.000 0.502 198 G N 3.151 111.972 108.800 0.034 0.000 2.708 198 G HA2 -0.183 3.777 3.960 0.000 0.000 0.210 198 G HA3 -0.183 3.777 3.960 0.000 0.000 0.210 198 G C 0.968 175.965 174.900 0.160 0.000 1.141 198 G CA 0.097 45.226 45.100 0.047 0.000 0.788 198 G HN 0.473 nan 8.290 nan 0.000 0.531 199 D N -0.896 119.590 120.400 0.144 0.000 2.301 199 D HA 0.016 4.656 4.640 0.000 0.000 0.206 199 D C 2.081 178.487 176.300 0.176 0.000 0.979 199 D CA 0.923 55.008 54.000 0.143 0.000 0.874 199 D CB 0.428 41.267 40.800 0.064 0.000 0.968 199 D HN 0.264 nan 8.370 nan 0.000 0.510 200 T N -0.615 114.058 114.554 0.198 0.000 2.964 200 T HA 0.099 4.449 4.350 0.000 0.000 0.249 200 T C 0.048 174.960 174.700 0.353 0.000 1.000 200 T CA 0.031 62.247 62.100 0.192 0.000 0.992 200 T CB 0.655 69.577 68.868 0.090 0.000 1.087 200 T HN -0.080 nan 8.240 nan 0.000 0.489 201 E N 0.929 121.289 120.200 0.267 0.000 2.199 201 E HA 0.703 5.053 4.350 0.000 0.000 0.269 201 E C -0.977 175.511 176.600 -0.187 0.000 0.899 201 E CA -0.726 55.746 56.400 0.120 0.000 0.772 201 E CB 2.122 31.843 29.700 0.034 0.000 1.155 201 E HN 0.353 nan 8.360 nan 0.000 0.408 202 A N 2.241 124.783 122.820 -0.463 0.000 2.288 202 A HA 0.703 5.023 4.320 0.000 0.000 0.328 202 A C -0.849 176.518 177.584 -0.362 0.000 1.123 202 A CA -0.608 50.974 52.037 -0.760 0.000 0.861 202 A CB 1.449 19.703 19.000 -1.244 0.000 1.272 202 A HN 0.413 nan 8.150 nan 0.000 0.490 203 V N 0.399 120.124 119.914 -0.315 0.000 2.628 203 V HA 0.642 4.762 4.120 0.000 0.000 0.306 203 V C -0.178 175.816 176.094 -0.167 0.000 1.045 203 V CA -0.644 61.539 62.300 -0.194 0.000 0.905 203 V CB 1.738 33.469 31.823 -0.153 0.000 0.997 203 V HN 0.894 nan 8.190 nan 0.000 0.436 204 R N 5.133 125.557 120.500 -0.127 0.000 2.435 204 R HA 0.557 4.897 4.340 0.000 0.000 0.308 204 R C -1.032 175.198 176.300 -0.117 0.000 0.975 204 R CA -0.548 55.491 56.100 -0.102 0.000 0.867 204 R CB 1.027 31.285 30.300 -0.069 0.000 1.171 204 R HN 0.698 nan 8.270 nan 0.000 0.470 205 I N 3.755 124.262 120.570 -0.104 0.000 2.496 205 I HA 0.193 4.363 4.170 0.000 0.000 0.285 205 I C 0.934 176.978 176.117 -0.121 0.000 1.080 205 I CA -0.328 60.900 61.300 -0.120 0.000 1.404 205 I CB 1.372 39.325 38.000 -0.078 0.000 1.403 205 I HN 0.656 nan 8.210 nan 0.000 0.539 206 A N 4.535 127.239 122.820 -0.193 0.000 2.531 206 A HA 0.099 4.419 4.320 0.000 0.000 0.236 206 A C 1.469 179.025 177.584 -0.046 0.000 1.062 206 A CA 0.312 52.264 52.037 -0.141 0.000 0.760 206 A CB 0.202 19.086 19.000 -0.193 0.000 0.995 206 A HN 0.949 nan 8.150 nan 0.000 0.501 207 S N 1.766 117.458 115.700 -0.014 0.000 2.382 207 S HA -0.203 4.267 4.470 0.000 0.000 0.228 207 S C 1.676 176.285 174.600 0.015 0.000 1.027 207 S CA 1.572 59.774 58.200 0.004 0.000 0.991 207 S CB -0.337 62.870 63.200 0.011 0.000 0.823 207 S HN 0.771 nan 8.310 nan 0.000 0.469 208 K N 0.898 121.315 120.400 0.029 0.000 2.280 208 K HA 0.058 4.378 4.320 0.000 0.000 0.202 208 K C -0.153 176.469 176.600 0.037 0.000 1.047 208 K CA 0.425 56.735 56.287 0.039 0.000 0.942 208 K CB -0.296 32.239 32.500 0.059 0.000 0.739 208 K HN 0.289 nan 8.250 nan 0.000 0.457 209 V N 1.671 121.604 119.914 0.033 0.000 2.572 209 V HA 0.086 4.206 4.120 0.000 0.000 0.291 209 V C 0.981 177.085 176.094 0.016 0.000 1.039 209 V CA -0.246 62.071 62.300 0.027 0.000 1.055 209 V CB 0.874 32.705 31.823 0.015 0.000 0.969 209 V HN 0.315 nan 8.190 nan 0.000 0.482 210 G N 3.034 111.844 108.800 0.016 0.000 2.599 210 G HA2 0.421 4.381 3.960 0.000 0.000 0.264 210 G HA3 0.421 4.381 3.960 0.000 0.000 0.264 210 G C 1.066 175.971 174.900 0.009 0.000 1.200 210 G CA 0.012 45.120 45.100 0.012 0.000 0.896 210 G HN 1.012 nan 8.290 nan 0.000 0.536 211 A N 0.173 122.998 122.820 0.009 0.000 1.978 211 A HA -0.095 4.225 4.320 0.000 0.000 0.220 211 A C 2.332 179.918 177.584 0.004 0.000 1.170 211 A CA 1.846 53.888 52.037 0.007 0.000 0.636 211 A CB -0.379 18.627 19.000 0.010 0.000 0.810 211 A HN 0.668 nan 8.150 nan 0.000 0.448 212 R N -0.321 120.181 120.500 0.004 0.000 2.062 212 R HA -0.125 4.215 4.340 0.000 0.000 0.231 212 R C 2.275 178.576 176.300 0.001 0.000 1.136 212 R CA 1.882 57.984 56.100 0.003 0.000 0.948 212 R CB -0.277 30.025 30.300 0.004 0.000 0.845 212 R HN 0.504 nan 8.270 nan 0.000 0.430 213 K N 0.104 120.505 120.400 0.003 0.000 2.211 213 K HA -0.097 4.223 4.320 0.000 0.000 0.203 213 K C 2.159 178.758 176.600 -0.003 0.000 1.050 213 K CA 1.002 57.291 56.287 0.003 0.000 0.945 213 K CB 0.101 32.607 32.500 0.009 0.000 0.732 213 K HN 0.124 nan 8.250 nan 0.000 0.451 214 R N 0.356 120.853 120.500 -0.004 0.000 2.092 214 R HA -0.128 4.212 4.340 0.000 0.000 0.231 214 R C 2.171 178.461 176.300 -0.016 0.000 1.119 214 R CA 1.520 57.613 56.100 -0.012 0.000 0.970 214 R CB -0.068 30.227 30.300 -0.008 0.000 0.864 214 R HN 0.332 nan 8.270 nan 0.000 0.440 215 E N 0.709 120.901 120.200 -0.012 0.000 2.077 215 E HA -0.202 4.148 4.350 0.000 0.000 0.193 215 E C 1.933 178.523 176.600 -0.017 0.000 0.989 215 E CA 1.154 57.545 56.400 -0.015 0.000 0.800 215 E CB 0.169 29.863 29.700 -0.010 0.000 0.746 215 E HN 0.237 nan 8.360 nan 0.000 0.452 216 R N -0.104 120.388 120.500 -0.013 0.000 2.090 216 R HA -0.045 4.295 4.340 0.000 0.000 0.228 216 R C 2.434 178.723 176.300 -0.017 0.000 1.110 216 R CA 1.128 57.220 56.100 -0.013 0.000 0.973 216 R CB -0.140 30.155 30.300 -0.008 0.000 0.869 216 R HN 0.285 nan 8.270 nan 0.000 0.440 217 I N 0.681 121.239 120.570 -0.020 0.000 2.286 217 I HA -0.203 3.967 4.170 0.000 0.000 0.245 217 I C 1.925 178.020 176.117 -0.037 0.000 1.104 217 I CA 1.317 62.601 61.300 -0.027 0.000 1.397 217 I CB -0.177 37.806 38.000 -0.029 0.000 1.072 217 I HN 0.156 nan 8.210 nan 0.000 0.417 218 E N 0.786 120.962 120.200 -0.039 0.000 2.153 218 E HA -0.255 4.095 4.350 0.000 0.000 0.194 218 E C 1.977 178.549 176.600 -0.046 0.000 0.988 218 E CA 1.441 57.812 56.400 -0.049 0.000 0.811 218 E CB -0.018 29.651 29.700 -0.051 0.000 0.746 218 E HN 0.651 nan 8.360 nan 0.000 0.466 219 E N 0.698 120.877 120.200 -0.036 0.000 2.122 219 E HA -0.139 4.211 4.350 0.000 0.000 0.190 219 E C 1.752 178.334 176.600 -0.030 0.000 0.977 219 E CA 0.705 57.085 56.400 -0.032 0.000 0.820 219 E CB -0.025 29.660 29.700 -0.025 0.000 0.770 219 E HN -0.015 nan 8.360 nan 0.000 0.462 220 E N 0.542 120.725 120.200 -0.028 0.000 2.427 220 E HA 0.054 4.404 4.350 0.000 0.000 0.196 220 E C 1.592 178.173 176.600 -0.031 0.000 1.028 220 E CA 0.915 57.300 56.400 -0.025 0.000 0.864 220 E CB 0.101 29.789 29.700 -0.020 0.000 0.813 220 E HN 0.435 nan 8.360 nan 0.000 0.514 221 A N -0.002 122.794 122.820 -0.040 0.000 1.943 221 A HA -0.017 4.303 4.320 0.000 0.000 0.213 221 A C 2.057 179.610 177.584 -0.050 0.000 1.181 221 A CA 0.948 52.955 52.037 -0.051 0.000 0.653 221 A CB -0.247 18.713 19.000 -0.067 0.000 0.833 221 A HN 0.268 nan 8.150 nan 0.000 0.451 222 E N 0.081 120.253 120.200 -0.047 0.000 2.072 222 E HA -0.203 4.147 4.350 0.000 0.000 0.191 222 E C 0.930 177.513 176.600 -0.030 0.000 0.985 222 E CA 1.269 57.644 56.400 -0.041 0.000 0.801 222 E CB -0.057 29.618 29.700 -0.042 0.000 0.750 222 E HN 0.468 nan 8.360 nan 0.000 0.452 223 D N -0.154 120.231 120.400 -0.026 0.000 2.224 223 D HA -0.074 4.566 4.640 0.000 0.000 0.205 223 D C 1.208 177.498 176.300 -0.016 0.000 0.965 223 D CA 1.014 55.002 54.000 -0.019 0.000 0.852 223 D CB 0.127 40.917 40.800 -0.017 0.000 0.947 223 D HN 0.237 nan 8.370 nan 0.000 0.494 224 A N -0.291 122.517 122.820 -0.020 0.000 2.345 224 A HA 0.453 4.773 4.320 0.000 0.000 0.225 224 A C 1.573 179.148 177.584 -0.015 0.000 1.243 224 A CA 0.682 52.709 52.037 -0.017 0.000 0.875 224 A CB -0.098 18.890 19.000 -0.020 0.000 0.929 224 A HN 0.164 nan 8.150 nan 0.000 0.502 225 G N -0.285 108.505 108.800 -0.017 0.000 2.198 225 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 225 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 225 G C -0.061 174.828 174.900 -0.017 0.000 1.025 225 G CA 0.569 45.664 45.100 -0.009 0.000 0.769 225 G HN 0.557 nan 8.290 nan 0.000 0.507 226 I N -0.362 120.179 120.570 -0.049 0.000 2.404 226 I HA 0.462 4.632 4.170 0.000 0.000 0.293 226 I C 0.696 176.732 176.117 -0.137 0.000 0.992 226 I CA -1.089 60.152 61.300 -0.098 0.000 1.149 226 I CB 1.697 39.635 38.000 -0.103 0.000 1.315 226 I HN 0.156 nan 8.210 nan 0.000 0.446 227 R N 5.004 125.368 120.500 -0.226 0.000 2.410 227 R HA 0.564 4.904 4.340 0.000 0.000 0.288 227 R C -1.338 174.804 176.300 -0.263 0.000 1.051 227 R CA -0.415 55.544 56.100 -0.236 0.000 1.021 227 R CB 1.236 31.364 30.300 -0.285 0.000 1.032 227 R HN 0.492 nan 8.270 nan 0.000 0.481 228 V N 6.985 126.788 119.914 -0.185 0.000 2.370 228 V HA 0.130 4.250 4.120 0.000 0.000 0.283 228 V C 1.225 177.231 176.094 -0.147 0.000 1.023 228 V CA -0.444 61.761 62.300 -0.159 0.000 0.857 228 V CB 1.528 33.284 31.823 -0.112 0.000 0.985 228 V HN 0.864 nan 8.190 nan 0.000 0.443 229 L N 3.612 124.738 121.223 -0.161 0.000 2.291 229 L HA 0.013 4.353 4.340 0.000 0.000 0.214 229 L C 1.026 177.882 176.870 -0.024 0.000 1.120 229 L CA 0.827 55.592 54.840 -0.125 0.000 0.799 229 L CB -0.133 41.827 42.059 -0.165 0.000 0.925 229 L HN 0.861 nan 8.230 nan 0.000 0.446 230 N N -0.092 118.596 118.700 -0.020 0.000 2.904 230 N HA 0.275 5.015 4.740 0.000 0.000 0.257 230 N C -2.848 172.676 175.510 0.023 0.000 1.363 230 N CA -1.333 51.734 53.050 0.029 0.000 0.856 230 N CB 0.377 38.876 38.487 0.020 0.000 1.166 230 N HN 0.005 nan 8.380 nan 0.000 0.499 231 P HA 0.211 nan 4.420 nan 0.000 0.278 231 P C -0.300 177.004 177.300 0.006 0.000 1.258 231 P CA -0.031 63.040 63.100 -0.048 0.000 0.811 231 P CB 0.999 32.598 31.700 -0.169 0.000 1.063 232 T N 1.644 116.173 114.554 -0.042 0.000 2.817 232 T HA 0.225 4.575 4.350 0.000 0.000 0.293 232 T C -0.433 174.235 174.700 -0.054 0.000 0.964 232 T CA 0.343 62.460 62.100 0.028 0.000 1.085 232 T CB -0.244 68.627 68.868 0.005 0.000 0.921 232 T HN 0.172 nan 8.240 nan 0.000 0.502 233 Y N 2.637 122.934 120.300 -0.005 0.000 2.518 233 Y HA 0.402 4.952 4.550 0.000 0.000 0.344 233 Y C 0.343 176.241 175.900 -0.003 0.000 0.982 233 Y CA -0.709 57.389 58.100 -0.003 0.000 1.234 233 Y CB 0.265 38.724 38.460 -0.001 0.000 1.114 233 Y HN 0.329 nan 8.280 nan 0.000 0.515 234 V N 2.857 122.799 119.914 0.046 0.000 2.863 234 V HA 0.291 4.411 4.120 0.000 0.000 0.307 234 V C -0.217 175.904 176.094 0.044 0.000 1.061 234 V CA -1.233 61.088 62.300 0.034 0.000 1.024 234 V CB 1.525 33.346 31.823 -0.003 0.000 1.049 234 V HN 0.500 nan 8.190 nan 0.000 0.471 235 E N 1.858 122.079 120.200 0.036 0.000 2.105 235 E HA 0.494 4.844 4.350 0.000 0.000 0.285 235 E C -0.506 176.106 176.600 0.019 0.000 1.055 235 E CA 0.003 56.422 56.400 0.032 0.000 0.843 235 E CB 1.102 30.819 29.700 0.027 0.000 1.067 235 E HN 0.435 nan 8.360 nan 0.000 0.398 236 V N 0.000 119.925 119.914 0.019 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.306 62.300 0.010 0.000 1.235 236 V CB 0.000 31.825 31.823 0.004 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556