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 3ccu_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 1.433 121.647 120.200 0.024 0.000 2.369 96 E HA 0.735 5.085 4.350 0.000 0.000 0.270 96 E C -1.191 175.437 176.600 0.048 0.000 0.909 96 E CA -1.079 55.340 56.400 0.032 0.000 0.775 96 E CB 1.743 31.461 29.700 0.031 0.000 1.270 96 E HN 0.167 nan 8.360 nan 0.000 0.445 97 L N 1.460 122.724 121.223 0.069 0.000 2.397 97 L HA 0.297 4.637 4.340 0.000 0.000 0.271 97 L C -0.010 176.948 176.870 0.146 0.000 1.148 97 L CA -0.003 54.910 54.840 0.120 0.000 0.825 97 L CB 0.818 42.969 42.059 0.154 0.000 1.117 97 L HN 0.585 nan 8.230 nan 0.000 0.456 98 Q N 1.716 121.590 119.800 0.123 0.000 2.320 98 Q HA 0.511 4.851 4.340 0.000 0.000 0.272 98 Q C -1.135 174.747 176.000 -0.197 0.000 1.023 98 Q CA -0.753 55.062 55.803 0.020 0.000 0.855 98 Q CB 2.567 31.299 28.738 -0.009 0.000 1.367 98 Q HN 0.744 nan 8.270 nan 0.000 0.406 99 A N 2.513 125.043 122.820 -0.485 0.000 2.388 99 A HA 0.447 4.767 4.320 0.000 0.000 0.257 99 A C -0.162 177.197 177.584 -0.375 0.000 1.095 99 A CA -0.229 51.307 52.037 -0.835 0.000 0.791 99 A CB 0.406 18.780 19.000 -1.043 0.000 1.029 99 A HN 0.667 nan 8.150 nan 0.000 0.489 100 R N 0.926 121.244 120.500 -0.305 0.000 2.679 100 R HA 0.487 4.827 4.340 0.000 0.000 0.269 100 R C 0.950 177.160 176.300 -0.150 0.000 1.076 100 R CA 0.930 56.927 56.100 -0.171 0.000 1.160 100 R CB 0.371 30.596 30.300 -0.126 0.000 1.054 100 R HN 1.565 nan 8.270 nan 0.000 0.507 101 G N 0.683 109.421 108.800 -0.104 0.000 2.725 101 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 101 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 101 G C -0.327 174.527 174.900 -0.077 0.000 1.357 101 G CA -0.819 44.228 45.100 -0.089 0.000 0.866 101 G HN 0.494 nan 8.290 nan 0.000 0.548 102 L N 1.290 122.473 121.223 -0.067 0.000 2.480 102 L HA 0.222 4.562 4.340 0.000 0.000 0.243 102 L C 2.155 179.002 176.870 -0.037 0.000 1.315 102 L CA 0.181 54.996 54.840 -0.042 0.000 1.231 102 L CB -0.442 41.598 42.059 -0.031 0.000 1.444 102 L HN 0.704 nan 8.230 nan 0.000 0.409 103 T N -0.136 114.393 114.554 -0.042 0.000 2.759 103 T HA -0.137 4.213 4.350 0.000 0.000 0.269 103 T C 1.648 176.362 174.700 0.023 0.000 1.042 103 T CA 1.478 63.564 62.100 -0.023 0.000 1.140 103 T CB 0.037 68.884 68.868 -0.036 0.000 0.864 103 T HN 0.479 nan 8.240 nan 0.000 0.455 104 E N 0.888 121.105 120.200 0.028 0.000 2.435 104 E HA 0.086 4.436 4.350 0.000 0.000 0.195 104 E C 0.889 177.534 176.600 0.075 0.000 1.029 104 E CA 0.064 56.492 56.400 0.047 0.000 0.865 104 E CB -0.066 29.653 29.700 0.031 0.000 0.833 104 E HN 0.462 nan 8.360 nan 0.000 0.510 105 K N 1.805 122.260 120.400 0.092 0.000 2.511 105 K HA -0.003 4.317 4.320 0.000 0.000 0.280 105 K C -0.528 176.233 176.600 0.269 0.000 1.008 105 K CA 0.658 57.039 56.287 0.156 0.000 1.050 105 K CB 0.391 32.986 32.500 0.157 0.000 0.889 105 K HN -0.194 nan 8.250 nan 0.000 0.484 106 T N 6.691 121.317 114.554 0.121 0.000 2.856 106 T HA 0.409 4.759 4.350 0.000 0.000 0.283 106 T C -2.450 172.060 174.700 -0.317 0.000 1.008 106 T CA -1.351 60.686 62.100 -0.105 0.000 0.997 106 T CB 1.703 70.518 68.868 -0.088 0.000 0.992 106 T HN 0.565 nan 8.240 nan 0.000 0.454 107 P HA 0.266 nan 4.420 nan 0.000 0.276 107 P C -1.234 175.885 177.300 -0.302 0.000 1.244 107 P CA -0.555 62.126 63.100 -0.699 0.000 0.801 107 P CB 0.780 31.810 31.700 -1.117 0.000 1.006 108 D N 2.172 122.477 120.400 -0.158 0.000 2.373 108 D HA 0.319 4.959 4.640 0.000 0.000 0.227 108 D C -0.427 175.822 176.300 -0.085 0.000 1.091 108 D CA -0.351 53.591 54.000 -0.097 0.000 0.840 108 D CB 0.966 41.737 40.800 -0.049 0.000 1.060 108 D HN 0.250 nan 8.370 nan 0.000 0.502 109 L N 1.489 122.660 121.223 -0.086 0.000 2.334 109 L HA 0.300 4.640 4.340 0.000 0.000 0.273 109 L C 1.003 177.847 176.870 -0.043 0.000 1.013 109 L CA -1.032 53.769 54.840 -0.065 0.000 0.816 109 L CB 1.944 43.958 42.059 -0.076 0.000 1.278 109 L HN 0.471 nan 8.230 nan 0.000 0.431 110 S N -0.497 115.185 115.700 -0.030 0.000 2.584 110 S HA 0.024 4.494 4.470 0.000 0.000 0.270 110 S C 0.580 175.167 174.600 -0.022 0.000 1.346 110 S CA -0.559 57.628 58.200 -0.022 0.000 1.018 110 S CB 0.856 64.047 63.200 -0.014 0.000 0.899 110 S HN 0.626 nan 8.310 nan 0.000 0.542 111 D N 1.005 121.394 120.400 -0.019 0.000 2.133 111 D HA -0.139 4.501 4.640 0.000 0.000 0.195 111 D C 1.747 178.038 176.300 -0.015 0.000 0.997 111 D CA 1.839 55.829 54.000 -0.018 0.000 0.840 111 D CB -0.340 40.451 40.800 -0.014 0.000 0.947 111 D HN 0.834 nan 8.370 nan 0.000 0.452 112 E N 0.637 120.830 120.200 -0.012 0.000 2.106 112 E HA -0.133 4.217 4.350 0.000 0.000 0.192 112 E C 1.285 177.880 176.600 -0.009 0.000 0.984 112 E CA 1.136 57.530 56.400 -0.009 0.000 0.806 112 E CB -0.056 29.641 29.700 -0.006 0.000 0.750 112 E HN 0.111 nan 8.360 nan 0.000 0.458 113 D N -0.476 119.916 120.400 -0.012 0.000 2.149 113 D HA -0.028 4.612 4.640 0.000 0.000 0.201 113 D C 1.660 177.949 176.300 -0.018 0.000 0.972 113 D CA 1.395 55.387 54.000 -0.013 0.000 0.835 113 D CB -0.342 40.449 40.800 -0.016 0.000 0.966 113 D HN 0.296 nan 8.370 nan 0.000 0.476 114 A N 0.484 123.288 122.820 -0.026 0.000 1.969 114 A HA -0.139 4.181 4.320 0.000 0.000 0.218 114 A C 2.128 179.699 177.584 -0.021 0.000 1.169 114 A CA 1.241 53.259 52.037 -0.032 0.000 0.635 114 A CB -0.361 18.616 19.000 -0.038 0.000 0.810 114 A HN 0.113 nan 8.150 nan 0.000 0.445 115 R N -0.254 120.238 120.500 -0.014 0.000 2.062 115 R HA 0.023 4.363 4.340 0.000 0.000 0.229 115 R C 1.884 178.184 176.300 0.001 0.000 1.128 115 R CA 1.310 57.406 56.100 -0.007 0.000 0.960 115 R CB -0.363 29.934 30.300 -0.006 0.000 0.855 115 R HN 0.485 nan 8.270 nan 0.000 0.432 116 L N 0.843 122.067 121.223 0.001 0.000 2.083 116 L HA -0.174 4.167 4.340 0.000 0.000 0.209 116 L C 2.498 179.377 176.870 0.016 0.000 1.083 116 L CA 0.598 55.443 54.840 0.008 0.000 0.752 116 L CB -0.486 41.577 42.059 0.006 0.000 0.899 116 L HN 0.280 nan 8.230 nan 0.000 0.433 117 L N -0.348 120.880 121.223 0.009 0.000 2.017 117 L HA -0.187 4.153 4.340 0.000 0.000 0.208 117 L C 2.460 179.349 176.870 0.031 0.000 1.073 117 L CA 2.069 56.918 54.840 0.015 0.000 0.745 117 L CB -0.771 41.284 42.059 -0.007 0.000 0.894 117 L HN 0.097 nan 8.230 nan 0.000 0.432 118 T N -0.815 113.747 114.554 0.013 0.000 2.803 118 T HA -0.265 4.085 4.350 0.000 0.000 0.269 118 T C 1.753 176.500 174.700 0.078 0.000 1.052 118 T CA 1.723 63.839 62.100 0.028 0.000 1.136 118 T CB -0.160 68.708 68.868 0.001 0.000 0.864 118 T HN 0.528 nan 8.240 nan 0.000 0.467 119 Q N 0.680 120.510 119.800 0.050 0.000 2.046 119 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 119 Q C 2.504 178.535 176.000 0.052 0.000 0.975 119 Q CA 1.104 56.933 55.803 0.043 0.000 0.836 119 Q CB -0.066 28.685 28.738 0.022 0.000 0.896 119 Q HN 0.377 nan 8.270 nan 0.000 0.428 120 R N -0.376 120.158 120.500 0.058 0.000 2.091 120 R HA -0.225 4.115 4.340 0.000 0.000 0.238 120 R C 2.459 178.801 176.300 0.071 0.000 1.136 120 R CA 1.808 57.942 56.100 0.057 0.000 0.959 120 R CB -0.509 29.825 30.300 0.057 0.000 0.856 120 R HN 0.503 nan 8.270 nan 0.000 0.437 121 H N 0.218 119.286 119.070 -0.003 0.000 2.457 121 H HA -0.077 4.479 4.556 0.000 0.000 0.294 121 H C 1.979 177.303 175.328 -0.007 0.000 1.064 121 H CA 1.455 57.499 56.048 -0.007 0.000 1.330 121 H CB 0.139 29.895 29.762 -0.010 0.000 1.395 121 H HN 0.205 nan 8.280 nan 0.000 0.541 122 R N 0.170 120.687 120.500 0.029 0.000 2.052 122 R HA -0.048 4.292 4.340 0.000 0.000 0.224 122 R C 2.451 178.716 176.300 -0.058 0.000 1.149 122 R CA 1.165 57.252 56.100 -0.022 0.000 0.962 122 R CB -0.069 30.254 30.300 0.039 0.000 0.856 122 R HN 0.135 nan 8.270 nan 0.000 0.433 123 V N 0.676 120.576 119.914 -0.023 0.000 2.261 123 V HA -0.075 4.045 4.120 0.000 0.000 0.246 123 V C 1.674 177.751 176.094 -0.028 0.000 1.047 123 V CA 1.643 63.931 62.300 -0.020 0.000 1.015 123 V CB -1.245 30.578 31.823 -0.001 0.000 0.642 123 V HN 0.824 nan 8.190 nan 0.000 0.446 124 G N 1.098 109.881 108.800 -0.028 0.000 2.569 124 G HA2 -0.280 3.680 3.960 0.000 0.000 0.259 124 G HA3 -0.280 3.680 3.960 0.000 0.000 0.259 124 G C -0.169 174.737 174.900 0.011 0.000 1.263 124 G CA 0.548 45.628 45.100 -0.033 0.000 0.928 124 G HN 0.990 nan 8.290 nan 0.000 0.572 125 K N -1.056 119.333 120.400 -0.018 0.000 2.642 125 K HA 0.604 4.924 4.320 0.000 0.000 0.290 125 K C -3.116 173.362 176.600 -0.203 0.000 1.006 125 K CA -1.182 55.093 56.287 -0.022 0.000 0.869 125 K CB 1.441 33.989 32.500 0.079 0.000 1.499 125 K HN 0.675 nan 8.250 nan 0.000 0.403 126 P HA 0.078 nan 4.420 nan 0.000 0.272 126 P C 0.025 176.929 177.300 -0.661 0.000 1.230 126 P CA -0.227 62.477 63.100 -0.661 0.000 0.788 126 P CB 0.824 31.905 31.700 -1.031 0.000 0.949 127 Q N 0.181 119.749 119.800 -0.386 0.000 2.181 127 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 127 Q C 0.147 176.086 176.000 -0.102 0.000 0.980 127 Q CA 0.803 56.493 55.803 -0.188 0.000 0.862 127 Q CB -0.474 28.212 28.738 -0.087 0.000 0.905 127 Q HN 0.486 nan 8.270 nan 0.000 0.429 128 F N 0.709 120.554 119.950 -0.174 0.000 3.074 128 F HA -0.226 4.301 4.527 0.000 0.000 0.287 128 F C -0.116 175.709 175.800 0.041 0.000 0.932 128 F CA -0.503 57.323 58.000 -0.289 0.000 0.995 128 F CB -1.387 37.283 39.000 -0.549 0.000 0.966 128 F HN 0.158 nan 8.300 nan 0.000 0.721 129 N N 0.967 119.844 118.700 0.295 0.000 2.495 129 N HA 0.278 5.018 4.740 0.000 0.000 0.280 129 N C 0.362 176.169 175.510 0.494 0.000 1.168 129 N CA -0.668 52.539 53.050 0.262 0.000 0.978 129 N CB 0.738 39.195 38.487 -0.051 0.000 1.191 129 N HN 0.285 nan 8.380 nan 0.000 0.497 130 R N 0.982 121.672 120.500 0.315 0.000 2.640 130 R HA -0.072 4.268 4.340 0.000 0.000 0.270 130 R C 0.310 176.751 176.300 0.235 0.000 1.024 130 R CA -0.144 56.043 56.100 0.144 0.000 1.085 130 R CB 0.393 30.700 30.300 0.011 0.000 0.963 130 R HN 0.584 nan 8.270 nan 0.000 0.426 131 Q N 3.419 123.263 119.800 0.072 0.000 2.286 131 Q HA -0.114 4.226 4.340 0.000 0.000 0.290 131 Q C -0.754 175.286 176.000 0.068 0.000 1.049 131 Q CA 0.203 56.068 55.803 0.103 0.000 0.923 131 Q CB 0.568 29.319 28.738 0.021 0.000 1.183 131 Q HN 0.685 nan 8.270 nan 0.000 0.383 132 D N 0.980 121.418 120.400 0.063 0.000 3.012 132 D HA -0.259 4.381 4.640 0.000 0.000 0.222 132 D C 0.875 177.041 176.300 -0.224 0.000 1.167 132 D CA 1.516 55.402 54.000 -0.189 0.000 0.854 132 D CB -1.470 39.230 40.800 -0.165 0.000 1.107 132 D HN 0.972 nan 8.370 nan 0.000 0.421 133 H N -0.024 119.066 119.070 0.034 0.000 2.456 133 H HA -0.149 4.407 4.556 0.000 0.000 0.296 133 H C 1.752 177.097 175.328 0.028 0.000 1.079 133 H CA 1.892 57.960 56.048 0.032 0.000 1.322 133 H CB -0.538 29.276 29.762 0.087 0.000 1.388 133 H HN 0.638 nan 8.280 nan 0.000 0.538 134 H N 0.176 118.823 119.070 -0.705 0.000 2.547 134 H HA 0.216 4.772 4.556 0.000 0.000 0.272 134 H C 1.651 176.878 175.328 -0.168 0.000 0.989 134 H CA 0.276 56.077 56.048 -0.412 0.000 1.214 134 H CB 0.078 29.558 29.762 -0.470 0.000 1.389 134 H HN 0.242 nan 8.280 nan 0.000 0.577 135 K N -0.425 119.613 120.400 -0.603 0.000 2.356 135 K HA 0.118 4.438 4.320 0.000 0.000 0.195 135 K C -0.115 176.378 176.600 -0.179 0.000 1.037 135 K CA 0.219 56.276 56.287 -0.384 0.000 1.014 135 K CB 0.539 32.779 32.500 -0.434 0.000 0.815 135 K HN -0.003 nan 8.250 nan 0.000 0.507 136 K N 0.454 120.775 120.400 -0.131 0.000 2.581 136 K HA 0.181 4.501 4.320 0.000 0.000 0.249 136 K C -0.251 176.336 176.600 -0.022 0.000 0.966 136 K CA -0.224 56.024 56.287 -0.064 0.000 0.811 136 K CB 1.264 33.726 32.500 -0.063 0.000 1.223 136 K HN -0.265 nan 8.250 nan 0.000 0.438 137 K N 1.603 121.999 120.400 -0.007 0.000 2.211 137 K HA -0.191 4.129 4.320 0.000 0.000 0.204 137 K C 1.333 177.943 176.600 0.017 0.000 1.047 137 K CA 1.655 57.950 56.287 0.015 0.000 0.935 137 K CB 0.070 32.577 32.500 0.012 0.000 0.728 137 K HN 0.521 nan 8.250 nan 0.000 0.452 138 R N 0.364 120.866 120.500 0.004 0.000 2.280 138 R HA 0.021 4.361 4.340 0.000 0.000 0.207 138 R C 0.117 176.421 176.300 0.007 0.000 1.043 138 R CA 0.401 56.503 56.100 0.003 0.000 1.006 138 R CB -0.016 30.281 30.300 -0.006 0.000 0.885 138 R HN -0.153 nan 8.270 nan 0.000 0.467 139 V N 3.207 123.129 119.914 0.013 0.000 2.334 139 V HA 0.125 4.245 4.120 0.000 0.000 0.267 139 V C 0.395 176.529 176.094 0.067 0.000 1.040 139 V CA -0.611 61.704 62.300 0.025 0.000 0.866 139 V CB 1.068 32.899 31.823 0.013 0.000 1.019 139 V HN 0.444 nan 8.190 nan 0.000 0.468 140 S N 3.127 118.854 115.700 0.045 0.000 2.600 140 S HA 0.062 4.532 4.470 0.000 0.000 0.265 140 S C 1.377 176.000 174.600 0.039 0.000 1.325 140 S CA 0.476 58.702 58.200 0.043 0.000 1.002 140 S CB 1.230 64.440 63.200 0.017 0.000 0.921 140 S HN 0.684 nan 8.310 nan 0.000 0.554 141 T N 0.978 115.508 114.554 -0.040 0.000 2.962 141 T HA 0.002 4.352 4.350 0.000 0.000 0.270 141 T C 1.056 175.719 174.700 -0.062 0.000 1.088 141 T CA 1.108 63.082 62.100 -0.210 0.000 1.127 141 T CB -0.697 67.998 68.868 -0.288 0.000 0.883 141 T HN 0.779 nan 8.240 nan 0.000 0.493 142 S N 1.254 116.955 115.700 0.001 0.000 2.558 142 S HA -0.025 4.445 4.470 0.000 0.000 0.293 142 S C -0.185 174.479 174.600 0.107 0.000 1.292 142 S CA -0.625 57.609 58.200 0.058 0.000 1.063 142 S CB -0.101 63.120 63.200 0.036 0.000 0.831 142 S HN 0.522 nan 8.310 nan 0.000 0.499 143 W N 6.527 127.817 121.300 -0.017 0.000 2.308 143 W HA 0.250 4.910 4.660 0.000 0.000 0.324 143 W C -0.358 176.154 176.519 -0.012 0.000 1.387 143 W CA -0.468 56.872 57.345 -0.009 0.000 1.250 143 W CB 0.395 29.839 29.460 -0.027 0.000 1.257 143 W HN 0.586 nan 8.180 nan 0.000 0.554 144 R N 4.914 124.886 120.500 -0.881 0.000 2.686 144 R HA 0.216 4.556 4.340 0.000 0.000 0.283 144 R C -0.547 175.053 176.300 -1.166 0.000 0.978 144 R CA -1.178 54.488 56.100 -0.723 0.000 0.897 144 R CB 1.895 31.964 30.300 -0.385 0.000 1.192 144 R HN 0.520 nan 8.270 nan 0.000 0.457 145 K N 4.075 124.090 120.400 -0.641 0.000 2.416 145 K HA 0.149 4.469 4.320 0.000 0.000 0.283 145 K C -1.892 174.519 176.600 -0.314 0.000 1.037 145 K CA -1.142 54.916 56.287 -0.382 0.000 0.995 145 K CB 0.518 32.971 32.500 -0.078 0.000 0.938 145 K HN 0.228 nan 8.250 nan 0.000 0.475 146 P HA 0.055 nan 4.420 nan 0.000 0.269 146 P C -0.607 176.651 177.300 -0.071 0.000 1.252 146 P CA -0.071 62.940 63.100 -0.148 0.000 0.780 146 P CB 0.843 32.501 31.700 -0.071 0.000 0.829 147 R N 2.159 122.615 120.500 -0.073 0.000 2.265 147 R HA 0.119 4.459 4.340 0.000 0.000 0.194 147 R C 1.331 177.614 176.300 -0.027 0.000 0.931 147 R CA 0.013 56.087 56.100 -0.043 0.000 1.032 147 R CB -0.164 30.107 30.300 -0.049 0.000 0.980 147 R HN 0.501 nan 8.270 nan 0.000 0.497 148 G N 2.044 110.826 108.800 -0.030 0.000 2.265 148 G HA2 -0.101 3.859 3.960 0.000 0.000 0.240 148 G HA3 -0.101 3.859 3.960 0.000 0.000 0.240 148 G C 0.770 175.666 174.900 -0.008 0.000 1.270 148 G CA -0.257 44.831 45.100 -0.019 0.000 0.901 148 G HN 0.112 nan 8.290 nan 0.000 0.507 149 Q N 1.611 121.408 119.800 -0.005 0.000 2.234 149 Q HA -0.077 4.263 4.340 0.000 0.000 0.206 149 Q C 2.294 178.297 176.000 0.004 0.000 0.980 149 Q CA 1.127 56.930 55.803 0.001 0.000 0.869 149 Q CB -0.027 28.710 28.738 -0.000 0.000 0.912 149 Q HN 0.736 nan 8.270 nan 0.000 0.436 150 L N -0.132 121.092 121.223 0.002 0.000 2.693 150 L HA 0.185 4.525 4.340 0.000 0.000 0.235 150 L C 0.868 177.743 176.870 0.007 0.000 1.127 150 L CA -0.368 54.475 54.840 0.005 0.000 0.914 150 L CB 0.370 42.430 42.059 0.002 0.000 1.193 150 L HN -0.116 nan 8.230 nan 0.000 0.502 151 S N 1.022 116.725 115.700 0.005 0.000 2.784 151 S HA -0.071 4.399 4.470 0.000 0.000 0.322 151 S C 1.480 176.094 174.600 0.023 0.000 1.234 151 S CA -0.218 57.987 58.200 0.009 0.000 1.064 151 S CB 0.401 63.602 63.200 0.002 0.000 0.787 151 S HN 0.152 nan 8.310 nan 0.000 0.506 152 K N 4.330 124.745 120.400 0.026 0.000 2.026 152 K HA -0.162 4.158 4.320 0.000 0.000 0.208 152 K C 2.127 178.760 176.600 0.054 0.000 1.048 152 K CA 1.744 58.053 56.287 0.037 0.000 0.929 152 K CB -0.673 31.848 32.500 0.035 0.000 0.713 152 K HN 0.872 nan 8.250 nan 0.000 0.439 153 Q N 0.912 120.751 119.800 0.065 0.000 2.050 153 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 153 Q C 2.307 178.369 176.000 0.104 0.000 0.980 153 Q CA 1.259 57.121 55.803 0.099 0.000 0.840 153 Q CB 0.011 28.823 28.738 0.123 0.000 0.898 153 Q HN 0.165 nan 8.270 nan 0.000 0.424 154 R N 0.228 120.773 120.500 0.076 0.000 2.105 154 R HA -0.129 4.211 4.340 0.000 0.000 0.239 154 R C 1.736 178.078 176.300 0.069 0.000 1.135 154 R CA 1.519 57.662 56.100 0.072 0.000 0.967 154 R CB 0.018 30.342 30.300 0.039 0.000 0.861 154 R HN 0.227 nan 8.270 nan 0.000 0.442 155 R N -0.969 119.565 120.500 0.057 0.000 2.313 155 R HA 0.062 4.402 4.340 0.000 0.000 0.199 155 R C 0.871 177.207 176.300 0.059 0.000 0.958 155 R CA 0.538 56.669 56.100 0.051 0.000 1.047 155 R CB 0.316 30.639 30.300 0.038 0.000 0.955 155 R HN 0.461 nan 8.270 nan 0.000 0.481 156 G N 1.606 110.451 108.800 0.075 0.000 2.176 156 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 156 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 156 G C 0.137 175.077 174.900 0.066 0.000 1.024 156 G CA -0.249 44.900 45.100 0.081 0.000 0.755 156 G HN 0.276 nan 8.290 nan 0.000 0.507 157 I N 0.585 121.191 120.570 0.060 0.000 2.533 157 I HA 0.104 4.274 4.170 0.000 0.000 0.284 157 I C 1.249 177.396 176.117 0.050 0.000 1.109 157 I CA -0.163 61.165 61.300 0.048 0.000 1.412 157 I CB 0.840 38.865 38.000 0.041 0.000 1.396 157 I HN 0.101 nan 8.210 nan 0.000 0.543 158 K N 5.340 125.764 120.400 0.041 0.000 2.472 158 K HA 0.106 4.426 4.320 0.000 0.000 0.280 158 K C 0.905 177.524 176.600 0.031 0.000 1.028 158 K CA 1.061 57.370 56.287 0.036 0.000 1.045 158 K CB 0.243 32.760 32.500 0.028 0.000 0.902 158 K HN 0.959 nan 8.250 nan 0.000 0.478 159 G N 4.083 112.900 108.800 0.030 0.000 2.238 159 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 159 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 159 G C 0.599 175.516 174.900 0.030 0.000 0.996 159 G CA -0.253 44.859 45.100 0.021 0.000 0.632 159 G HN 0.590 nan 8.290 nan 0.000 0.503 160 K N 1.480 121.909 120.400 0.049 0.000 2.458 160 K HA 0.449 4.769 4.320 0.000 0.000 0.194 160 K C 1.196 177.852 176.600 0.094 0.000 1.024 160 K CA 0.891 57.220 56.287 0.070 0.000 1.108 160 K CB -0.064 32.480 32.500 0.074 0.000 0.846 160 K HN 1.771 nan 8.250 nan 0.000 0.518 161 G N 1.731 110.575 108.800 0.073 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 -1.167 173.797 174.900 0.106 0.000 1.201 161 G CA -0.922 44.223 45.100 0.076 0.000 0.768 161 G HN 0.119 nan 8.290 nan 0.000 0.629 162 D N 0.451 120.870 120.400 0.031 0.000 2.389 162 D HA 0.441 5.081 4.640 0.000 0.000 0.247 162 D C 0.665 177.083 176.300 0.196 0.000 1.128 162 D CA 0.688 54.734 54.000 0.077 0.000 0.884 162 D CB 1.530 42.267 40.800 -0.104 0.000 1.194 162 D HN 0.416 nan 8.370 nan 0.000 0.441 163 T N 1.143 115.837 114.554 0.233 0.000 2.845 163 T HA 0.190 4.540 4.350 0.000 0.000 0.288 163 T C 0.183 174.844 174.700 -0.064 0.000 0.980 163 T CA -0.676 61.565 62.100 0.235 0.000 1.071 163 T CB 0.781 69.821 68.868 0.287 0.000 0.941 163 T HN 0.017 nan 8.240 nan 0.000 0.487 164 V N 6.184 125.757 119.914 -0.567 0.000 2.584 164 V HA 0.125 4.245 4.120 0.000 0.000 0.303 164 V C 0.503 176.428 176.094 -0.281 0.000 1.035 164 V CA 0.852 62.594 62.300 -0.930 0.000 1.172 164 V CB -0.118 31.012 31.823 -1.154 0.000 0.896 164 V HN 0.871 nan 8.190 nan 0.000 0.486 165 E N 2.669 122.799 120.200 -0.116 0.000 2.408 165 E HA 0.581 4.931 4.350 0.000 0.000 0.275 165 E C 0.545 177.220 176.600 0.126 0.000 0.935 165 E CA -0.392 56.073 56.400 0.108 0.000 0.775 165 E CB 1.899 31.761 29.700 0.269 0.000 1.277 165 E HN 0.518 nan 8.360 nan 0.000 0.455 166 A N 1.218 124.078 122.820 0.067 0.000 2.067 166 A HA -0.056 4.264 4.320 0.000 0.000 0.219 166 A C 1.861 179.476 177.584 0.053 0.000 1.158 166 A CA 1.694 53.758 52.037 0.044 0.000 0.661 166 A CB -0.785 18.226 19.000 0.020 0.000 0.801 166 A HN 0.699 nan 8.150 nan 0.000 0.452 167 G N -1.701 107.123 108.800 0.039 0.000 2.498 167 G HA2 -0.111 3.849 3.960 0.000 0.000 0.219 167 G HA3 -0.111 3.849 3.960 0.000 0.000 0.219 167 G C 1.043 175.853 174.900 -0.151 0.000 1.119 167 G CA 0.738 45.790 45.100 -0.079 0.000 0.766 167 G HN 0.494 nan 8.290 nan 0.000 0.552 168 F N 0.566 120.523 119.950 0.012 0.000 2.789 168 F HA 0.310 4.837 4.527 0.000 0.000 0.300 168 F C 1.513 177.328 175.800 0.024 0.000 1.132 168 F CA -0.339 57.689 58.000 0.048 0.000 1.404 168 F CB 0.224 39.301 39.000 0.128 0.000 1.114 168 F HN -0.185 nan 8.300 nan 0.000 0.584 169 R N 1.382 121.964 120.500 0.136 0.000 2.697 169 R HA 0.024 4.364 4.340 0.000 0.000 0.265 169 R C 0.666 177.002 176.300 0.061 0.000 1.009 169 R CA 0.162 56.308 56.100 0.077 0.000 1.099 169 R CB 0.124 30.446 30.300 0.037 0.000 0.965 169 R HN 0.183 nan 8.270 nan 0.000 0.428 170 S N 2.435 118.167 115.700 0.053 0.000 2.632 170 S HA 0.415 4.885 4.470 0.000 0.000 0.267 170 S C -2.350 172.267 174.600 0.027 0.000 1.276 170 S CA -1.416 56.810 58.200 0.043 0.000 0.998 170 S CB 0.851 64.077 63.200 0.044 0.000 0.953 170 S HN 0.284 nan 8.310 nan 0.000 0.547 171 P HA 0.165 nan 4.420 nan 0.000 0.264 171 P C 0.757 178.067 177.300 0.016 0.000 1.193 171 P CA 0.001 63.110 63.100 0.015 0.000 0.763 171 P CB 0.148 31.856 31.700 0.013 0.000 0.810 172 T N 2.710 117.271 114.554 0.013 0.000 2.624 172 T HA -0.282 4.068 4.350 0.000 0.000 0.268 172 T C 1.779 176.488 174.700 0.015 0.000 1.041 172 T CA 2.186 64.294 62.100 0.014 0.000 1.159 172 T CB -0.690 68.184 68.868 0.010 0.000 0.863 172 T HN 0.500 nan 8.240 nan 0.000 0.434 173 A N -0.182 122.645 122.820 0.013 0.000 2.032 173 A HA -0.001 4.319 4.320 0.000 0.000 0.221 173 A C 2.328 179.922 177.584 0.016 0.000 1.165 173 A CA 1.533 53.578 52.037 0.012 0.000 0.645 173 A CB -0.450 18.554 19.000 0.008 0.000 0.807 173 A HN 0.415 nan 8.150 nan 0.000 0.453 174 V N -1.411 118.515 119.914 0.019 0.000 3.451 174 V HA 0.205 4.325 4.120 0.000 0.000 0.288 174 V C 0.847 176.960 176.094 0.032 0.000 1.502 174 V CA -0.265 62.050 62.300 0.024 0.000 1.026 174 V CB -0.338 31.497 31.823 0.021 0.000 0.840 174 V HN 0.558 nan 8.190 nan 0.000 0.437 175 R N 0.703 121.221 120.500 0.030 0.000 2.486 175 R HA 0.252 4.592 4.340 0.000 0.000 0.303 175 R C 1.245 177.568 176.300 0.038 0.000 0.958 175 R CA 1.412 57.531 56.100 0.033 0.000 1.077 175 R CB -0.078 30.238 30.300 0.028 0.000 0.921 175 R HN 0.588 nan 8.270 nan 0.000 0.406 176 G N 3.125 111.951 108.800 0.042 0.000 2.175 176 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 176 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 176 G C -0.072 174.870 174.900 0.070 0.000 0.982 176 G CA 0.110 45.239 45.100 0.049 0.000 0.641 176 G HN 0.574 nan 8.290 nan 0.000 0.527 177 K N 0.690 121.134 120.400 0.073 0.000 2.237 177 K HA 0.304 4.625 4.320 0.000 0.000 0.270 177 K C 0.651 177.332 176.600 0.135 0.000 1.015 177 K CA -0.705 55.647 56.287 0.107 0.000 0.949 177 K CB 0.529 33.080 32.500 0.084 0.000 0.976 177 K HN 0.391 nan 8.250 nan 0.000 0.472 178 H N 3.968 123.088 119.070 0.083 0.000 2.757 178 H HA 0.015 4.571 4.556 0.000 0.000 0.370 178 H C -1.656 173.715 175.328 0.073 0.000 1.172 178 H CA -1.171 54.928 56.048 0.086 0.000 1.426 178 H CB 1.139 30.977 29.762 0.127 0.000 1.438 178 H HN 0.404 nan 8.280 nan 0.000 0.612 179 P HA -0.162 nan 4.420 nan 0.000 0.221 179 P C 1.324 178.662 177.300 0.064 0.000 1.145 179 P CA 1.522 64.564 63.100 -0.096 0.000 0.795 179 P CB 0.045 31.639 31.700 -0.177 0.000 0.775 180 S N -1.365 114.543 115.700 0.347 0.000 2.453 180 S HA 0.124 4.594 4.470 0.000 0.000 0.231 180 S C 1.805 176.429 174.600 0.041 0.000 1.005 180 S CA 1.151 59.504 58.200 0.255 0.000 0.949 180 S CB -1.098 62.355 63.200 0.421 0.000 0.774 180 S HN 0.314 nan 8.310 nan 0.000 0.510 181 G N -0.153 108.696 108.800 0.081 0.000 2.231 181 G HA2 -0.175 3.785 3.960 0.000 0.000 0.206 181 G HA3 -0.175 3.785 3.960 0.000 0.000 0.206 181 G C 0.006 174.890 174.900 -0.027 0.000 0.996 181 G CA -0.263 44.815 45.100 -0.037 0.000 0.645 181 G HN 0.488 nan 8.290 nan 0.000 0.498 182 F N 1.874 121.860 119.950 0.061 0.000 2.450 182 F HA 0.469 4.996 4.527 0.000 0.000 0.339 182 F C 0.962 176.784 175.800 0.038 0.000 1.146 182 F CA -0.201 57.810 58.000 0.018 0.000 1.267 182 F CB 0.637 39.608 39.000 -0.048 0.000 1.178 182 F HN -0.090 nan 8.300 nan 0.000 0.585 183 E N 2.300 122.668 120.200 0.280 0.000 2.197 183 E HA 0.152 4.502 4.350 0.000 0.000 0.281 183 E C -0.585 176.077 176.600 0.102 0.000 0.995 183 E CA -0.379 56.112 56.400 0.153 0.000 0.808 183 E CB 1.254 31.019 29.700 0.109 0.000 1.093 183 E HN 0.572 nan 8.360 nan 0.000 0.394 184 E N 1.147 121.391 120.200 0.073 0.000 2.343 184 E HA 0.298 4.648 4.350 0.000 0.000 0.269 184 E C -0.639 175.959 176.600 -0.002 0.000 1.047 184 E CA -0.418 55.991 56.400 0.015 0.000 0.874 184 E CB 1.554 31.274 29.700 0.035 0.000 1.033 184 E HN 0.092 nan 8.360 nan 0.000 0.409 185 V N 3.344 123.235 119.914 -0.039 0.000 2.482 185 V HA 0.234 4.354 4.120 0.000 0.000 0.295 185 V C -0.128 175.931 176.094 -0.059 0.000 1.026 185 V CA -0.754 61.525 62.300 -0.035 0.000 0.856 185 V CB 1.550 33.350 31.823 -0.039 0.000 1.001 185 V HN 0.568 nan 8.190 nan 0.000 0.424 186 R N 3.096 123.565 120.500 -0.050 0.000 2.347 186 R HA 0.558 4.898 4.340 0.000 0.000 0.304 186 R C -0.870 175.338 176.300 -0.154 0.000 1.072 186 R CA 0.030 56.065 56.100 -0.109 0.000 0.980 186 R CB 1.192 31.446 30.300 -0.076 0.000 0.986 186 R HN 0.542 nan 8.270 nan 0.000 0.448 187 V N 5.557 125.328 119.914 -0.237 0.000 2.540 187 V HA 0.305 4.425 4.120 0.000 0.000 0.302 187 V C -0.177 175.725 176.094 -0.319 0.000 1.035 187 V CA -0.328 61.858 62.300 -0.190 0.000 0.873 187 V CB 1.764 33.527 31.823 -0.101 0.000 0.992 187 V HN 0.980 nan 8.190 nan 0.000 0.428 188 H N 5.723 124.787 119.070 -0.011 0.000 2.885 188 H HA 0.300 4.856 4.556 0.000 0.000 0.260 188 H C 0.396 175.719 175.328 -0.009 0.000 0.985 188 H CA 0.512 56.556 56.048 -0.008 0.000 1.210 188 H CB 0.789 30.548 29.762 -0.005 0.000 1.466 188 H HN 0.823 nan 8.280 nan 0.000 0.493 189 N N -0.834 117.921 118.700 0.091 0.000 3.344 189 N HA 0.061 4.801 4.740 0.000 0.000 0.296 189 N C 0.386 175.907 175.510 0.019 0.000 1.571 189 N CA -0.508 52.570 53.050 0.047 0.000 0.844 189 N CB 1.785 40.301 38.487 0.049 0.000 1.718 189 N HN -0.254 nan 8.380 nan 0.000 0.589 190 V N 0.498 120.418 119.914 0.010 0.000 2.548 190 V HA -0.130 3.990 4.120 0.000 0.000 0.249 190 V C 1.355 177.450 176.094 0.002 0.000 1.055 190 V CA 1.545 63.845 62.300 0.000 0.000 1.065 190 V CB -0.695 31.126 31.823 -0.002 0.000 0.681 190 V HN 0.621 nan 8.190 nan 0.000 0.462 191 D N 0.055 120.460 120.400 0.009 0.000 2.348 191 D HA -0.115 4.525 4.640 0.000 0.000 0.216 191 D C 1.451 177.759 176.300 0.012 0.000 0.970 191 D CA 0.758 54.764 54.000 0.009 0.000 0.889 191 D CB -0.022 40.784 40.800 0.010 0.000 0.912 191 D HN 0.426 nan 8.370 nan 0.000 0.524 192 D N 0.204 120.616 120.400 0.019 0.000 2.317 192 D HA 0.009 4.649 4.640 0.000 0.000 0.211 192 D C 2.133 178.434 176.300 0.002 0.000 0.966 192 D CA 0.094 54.108 54.000 0.023 0.000 0.876 192 D CB 0.200 41.028 40.800 0.046 0.000 0.927 192 D HN 0.268 nan 8.370 nan 0.000 0.519 193 L N 0.513 121.731 121.223 -0.009 0.000 2.465 193 L HA 0.019 4.359 4.340 0.000 0.000 0.224 193 L C 1.046 177.907 176.870 -0.015 0.000 1.145 193 L CA 0.257 55.084 54.840 -0.021 0.000 0.834 193 L CB -0.091 41.953 42.059 -0.026 0.000 0.944 193 L HN -0.098 nan 8.230 nan 0.000 0.451 194 E N 0.250 120.446 120.200 -0.007 0.000 2.217 194 E HA 0.256 4.606 4.350 0.000 0.000 0.279 194 E C 0.918 177.517 176.600 -0.002 0.000 1.068 194 E CA 0.667 57.064 56.400 -0.004 0.000 0.882 194 E CB 0.402 30.102 29.700 -0.001 0.000 1.039 194 E HN 0.270 nan 8.360 nan 0.000 0.418 195 G N 2.897 111.696 108.800 -0.002 0.000 2.195 195 G HA2 -0.242 3.718 3.960 0.000 0.000 0.224 195 G HA3 -0.242 3.718 3.960 0.000 0.000 0.224 195 G C 0.092 174.992 174.900 0.000 0.000 0.990 195 G CA -0.034 45.066 45.100 0.001 0.000 0.639 195 G HN 0.519 nan 8.290 nan 0.000 0.514 196 V N 1.747 121.657 119.914 -0.007 0.000 2.555 196 V HA 0.445 4.565 4.120 0.000 0.000 0.286 196 V C 0.270 176.360 176.094 -0.007 0.000 1.044 196 V CA 0.131 62.425 62.300 -0.012 0.000 1.026 196 V CB 1.678 33.482 31.823 -0.031 0.000 0.981 196 V HN 0.356 nan 8.190 nan 0.000 0.480 197 D N 3.969 124.373 120.400 0.006 0.000 2.428 197 D HA 0.285 4.925 4.640 0.000 0.000 0.221 197 D C 1.253 177.574 176.300 0.034 0.000 1.123 197 D CA -0.022 53.991 54.000 0.022 0.000 0.869 197 D CB 1.332 42.153 40.800 0.035 0.000 1.032 197 D HN 0.583 nan 8.370 nan 0.000 0.506 198 G N 3.153 111.964 108.800 0.017 0.000 2.564 198 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 198 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 198 G C 1.036 176.016 174.900 0.133 0.000 1.124 198 G CA 0.216 45.326 45.100 0.018 0.000 0.764 198 G HN 0.444 nan 8.290 nan 0.000 0.550 199 D N -0.907 119.576 120.400 0.139 0.000 2.301 199 D HA 0.064 4.704 4.640 0.000 0.000 0.206 199 D C 2.225 178.652 176.300 0.210 0.000 0.979 199 D CA 0.792 54.889 54.000 0.161 0.000 0.874 199 D CB 0.356 41.201 40.800 0.075 0.000 0.968 199 D HN 0.189 nan 8.370 nan 0.000 0.510 200 T N -0.314 114.370 114.554 0.217 0.000 2.987 200 T HA 0.154 4.504 4.350 0.000 0.000 0.248 200 T C 0.272 175.184 174.700 0.354 0.000 0.997 200 T CA 0.022 62.245 62.100 0.205 0.000 1.013 200 T CB 1.221 70.148 68.868 0.099 0.000 1.077 200 T HN -0.015 nan 8.240 nan 0.000 0.483 201 E N 0.537 120.887 120.200 0.249 0.000 2.227 201 E HA 0.739 5.089 4.350 0.000 0.000 0.268 201 E C -0.995 175.454 176.600 -0.251 0.000 0.907 201 E CA -0.786 55.674 56.400 0.101 0.000 0.786 201 E CB 2.238 31.952 29.700 0.024 0.000 1.191 201 E HN 0.263 nan 8.360 nan 0.000 0.411 202 A N 1.612 124.169 122.820 -0.438 0.000 2.354 202 A HA 0.688 5.008 4.320 0.000 0.000 0.321 202 A C -1.046 176.339 177.584 -0.331 0.000 1.125 202 A CA -0.637 50.984 52.037 -0.692 0.000 0.799 202 A CB 1.630 20.014 19.000 -1.027 0.000 1.293 202 A HN 0.382 nan 8.150 nan 0.000 0.452 203 V N 0.676 120.419 119.914 -0.285 0.000 2.667 203 V HA 0.685 4.805 4.120 0.000 0.000 0.308 203 V C -0.143 175.857 176.094 -0.157 0.000 1.048 203 V CA -0.674 61.518 62.300 -0.180 0.000 0.928 203 V CB 1.740 33.476 31.823 -0.145 0.000 1.004 203 V HN 0.910 nan 8.190 nan 0.000 0.444 204 R N 5.107 125.533 120.500 -0.123 0.000 2.435 204 R HA 0.546 4.886 4.340 0.000 0.000 0.308 204 R C -1.081 175.149 176.300 -0.118 0.000 0.975 204 R CA -0.564 55.476 56.100 -0.101 0.000 0.867 204 R CB 1.096 31.353 30.300 -0.071 0.000 1.171 204 R HN 0.704 nan 8.270 nan 0.000 0.470 205 I N 3.879 124.387 120.570 -0.103 0.000 2.496 205 I HA 0.174 4.344 4.170 0.000 0.000 0.285 205 I C 0.930 176.974 176.117 -0.121 0.000 1.080 205 I CA -0.258 60.971 61.300 -0.118 0.000 1.404 205 I CB 1.380 39.335 38.000 -0.074 0.000 1.403 205 I HN 0.690 nan 8.210 nan 0.000 0.539 206 A N 4.584 127.286 122.820 -0.198 0.000 2.531 206 A HA 0.081 4.402 4.320 0.000 0.000 0.236 206 A C 1.457 179.019 177.584 -0.036 0.000 1.062 206 A CA 0.334 52.290 52.037 -0.136 0.000 0.760 206 A CB 0.204 19.107 19.000 -0.161 0.000 0.995 206 A HN 0.939 nan 8.150 nan 0.000 0.501 207 S N 1.828 117.524 115.700 -0.006 0.000 2.399 207 S HA -0.186 4.284 4.470 0.000 0.000 0.231 207 S C 1.603 176.215 174.600 0.021 0.000 1.022 207 S CA 1.525 59.731 58.200 0.009 0.000 0.983 207 S CB -0.335 62.874 63.200 0.014 0.000 0.803 207 S HN 0.749 nan 8.310 nan 0.000 0.480 208 K N 0.882 121.304 120.400 0.037 0.000 2.103 208 K HA 0.039 4.359 4.320 0.000 0.000 0.207 208 K C 0.171 176.795 176.600 0.039 0.000 1.048 208 K CA 0.752 57.065 56.287 0.043 0.000 0.930 208 K CB -0.544 31.993 32.500 0.063 0.000 0.716 208 K HN 0.269 nan 8.250 nan 0.000 0.444 209 V N 2.087 122.026 119.914 0.042 0.000 2.584 209 V HA -0.044 4.076 4.120 0.000 0.000 0.303 209 V C 1.027 177.133 176.094 0.020 0.000 1.035 209 V CA 0.127 62.446 62.300 0.033 0.000 1.172 209 V CB 0.393 32.229 31.823 0.022 0.000 0.896 209 V HN 0.310 nan 8.190 nan 0.000 0.486 210 G N 3.313 112.124 108.800 0.019 0.000 2.599 210 G HA2 0.432 4.392 3.960 0.000 0.000 0.264 210 G HA3 0.432 4.392 3.960 0.000 0.000 0.264 210 G C 1.053 175.960 174.900 0.010 0.000 1.200 210 G CA -0.050 45.058 45.100 0.014 0.000 0.896 210 G HN 1.024 nan 8.290 nan 0.000 0.536 211 A N 0.339 123.165 122.820 0.010 0.000 1.940 211 A HA -0.116 4.204 4.320 0.000 0.000 0.219 211 A C 2.342 179.929 177.584 0.004 0.000 1.176 211 A CA 1.931 53.973 52.037 0.008 0.000 0.631 211 A CB -0.451 18.555 19.000 0.010 0.000 0.814 211 A HN 0.691 nan 8.150 nan 0.000 0.446 212 R N -0.195 120.308 120.500 0.005 0.000 2.082 212 R HA -0.184 4.156 4.340 0.000 0.000 0.234 212 R C 2.291 178.592 176.300 0.002 0.000 1.136 212 R CA 2.094 58.196 56.100 0.003 0.000 0.935 212 R CB -0.319 29.983 30.300 0.004 0.000 0.842 212 R HN 0.517 nan 8.270 nan 0.000 0.430 213 K N 0.098 120.500 120.400 0.004 0.000 2.211 213 K HA -0.110 4.210 4.320 0.000 0.000 0.203 213 K C 2.216 178.815 176.600 -0.002 0.000 1.050 213 K CA 1.066 57.355 56.287 0.004 0.000 0.945 213 K CB 0.065 32.571 32.500 0.010 0.000 0.732 213 K HN 0.152 nan 8.250 nan 0.000 0.451 214 R N 0.460 120.958 120.500 -0.003 0.000 2.081 214 R HA -0.147 4.193 4.340 0.000 0.000 0.235 214 R C 2.242 178.533 176.300 -0.016 0.000 1.131 214 R CA 1.712 57.806 56.100 -0.010 0.000 0.960 214 R CB -0.131 30.165 30.300 -0.007 0.000 0.856 214 R HN 0.356 nan 8.270 nan 0.000 0.436 215 E N 0.708 120.901 120.200 -0.012 0.000 2.058 215 E HA -0.224 4.126 4.350 0.000 0.000 0.194 215 E C 1.996 178.586 176.600 -0.017 0.000 0.997 215 E CA 1.250 57.641 56.400 -0.015 0.000 0.801 215 E CB 0.137 29.831 29.700 -0.010 0.000 0.746 215 E HN 0.245 nan 8.360 nan 0.000 0.450 216 R N 0.073 120.566 120.500 -0.013 0.000 2.073 216 R HA -0.097 4.243 4.340 0.000 0.000 0.234 216 R C 2.561 178.850 176.300 -0.018 0.000 1.134 216 R CA 1.515 57.607 56.100 -0.013 0.000 0.952 216 R CB -0.326 29.969 30.300 -0.008 0.000 0.850 216 R HN 0.295 nan 8.270 nan 0.000 0.433 217 I N 0.870 121.429 120.570 -0.019 0.000 2.163 217 I HA -0.274 3.896 4.170 0.000 0.000 0.243 217 I C 2.176 178.272 176.117 -0.036 0.000 1.085 217 I CA 1.476 62.761 61.300 -0.026 0.000 1.347 217 I CB -0.319 37.665 38.000 -0.026 0.000 1.044 217 I HN 0.250 nan 8.210 nan 0.000 0.408 218 E N 0.785 120.962 120.200 -0.038 0.000 2.058 218 E HA -0.283 4.067 4.350 0.000 0.000 0.194 218 E C 2.082 178.653 176.600 -0.047 0.000 0.997 218 E CA 1.805 58.176 56.400 -0.049 0.000 0.801 218 E CB -0.142 29.528 29.700 -0.050 0.000 0.746 218 E HN 0.645 nan 8.360 nan 0.000 0.450 219 E N 0.877 121.054 120.200 -0.038 0.000 2.106 219 E HA -0.227 4.123 4.350 0.000 0.000 0.192 219 E C 1.900 178.480 176.600 -0.032 0.000 0.984 219 E CA 1.134 57.513 56.400 -0.034 0.000 0.806 219 E CB -0.115 29.569 29.700 -0.027 0.000 0.750 219 E HN 0.034 nan 8.360 nan 0.000 0.458 220 E N 0.897 121.079 120.200 -0.029 0.000 2.204 220 E HA -0.070 4.280 4.350 0.000 0.000 0.194 220 E C 1.807 178.388 176.600 -0.033 0.000 0.989 220 E CA 1.253 57.637 56.400 -0.027 0.000 0.824 220 E CB -0.156 29.531 29.700 -0.022 0.000 0.756 220 E HN 0.443 nan 8.360 nan 0.000 0.477 221 A N 0.354 123.148 122.820 -0.043 0.000 1.874 221 A HA -0.151 4.169 4.320 0.000 0.000 0.214 221 A C 2.156 179.707 177.584 -0.054 0.000 1.189 221 A CA 1.475 53.480 52.037 -0.054 0.000 0.615 221 A CB -0.542 18.416 19.000 -0.070 0.000 0.830 221 A HN 0.341 nan 8.150 nan 0.000 0.443 222 E N 0.107 120.276 120.200 -0.052 0.000 2.085 222 E HA -0.266 4.084 4.350 0.000 0.000 0.194 222 E C 1.274 177.853 176.600 -0.034 0.000 0.994 222 E CA 1.658 58.030 56.400 -0.047 0.000 0.801 222 E CB -0.220 29.453 29.700 -0.046 0.000 0.743 222 E HN 0.614 nan 8.360 nan 0.000 0.453 223 D N -0.433 119.950 120.400 -0.030 0.000 2.264 223 D HA -0.080 4.560 4.640 0.000 0.000 0.208 223 D C 1.215 177.504 176.300 -0.020 0.000 0.966 223 D CA 1.162 55.149 54.000 -0.022 0.000 0.864 223 D CB 0.090 40.878 40.800 -0.019 0.000 0.933 223 D HN 0.279 nan 8.370 nan 0.000 0.499 224 A N -0.359 122.447 122.820 -0.024 0.000 2.345 224 A HA 0.502 4.822 4.320 0.000 0.000 0.225 224 A C 1.555 179.127 177.584 -0.021 0.000 1.243 224 A CA 0.472 52.497 52.037 -0.021 0.000 0.875 224 A CB -0.322 18.663 19.000 -0.024 0.000 0.929 224 A HN 0.182 nan 8.150 nan 0.000 0.502 225 G N -0.156 108.630 108.800 -0.024 0.000 2.225 225 G HA2 -0.217 3.743 3.960 0.000 0.000 0.264 225 G HA3 -0.217 3.743 3.960 0.000 0.000 0.264 225 G C -0.125 174.755 174.900 -0.034 0.000 1.060 225 G CA 0.504 45.593 45.100 -0.019 0.000 0.833 225 G HN 0.538 nan 8.290 nan 0.000 0.498 226 I N -0.425 120.106 120.570 -0.064 0.000 2.433 226 I HA 0.433 4.603 4.170 0.000 0.000 0.292 226 I C 0.665 176.690 176.117 -0.154 0.000 1.001 226 I CA -1.100 60.130 61.300 -0.117 0.000 1.119 226 I CB 1.799 39.730 38.000 -0.115 0.000 1.289 226 I HN 0.180 nan 8.210 nan 0.000 0.438 227 R N 5.176 125.528 120.500 -0.247 0.000 2.390 227 R HA 0.520 4.860 4.340 0.000 0.000 0.291 227 R C -1.339 174.806 176.300 -0.257 0.000 1.070 227 R CA -0.376 55.577 56.100 -0.246 0.000 1.014 227 R CB 1.219 31.335 30.300 -0.307 0.000 1.007 227 R HN 0.470 nan 8.270 nan 0.000 0.466 228 V N 7.320 127.126 119.914 -0.180 0.000 2.350 228 V HA 0.103 4.223 4.120 0.000 0.000 0.276 228 V C 1.362 177.372 176.094 -0.140 0.000 1.028 228 V CA -0.402 61.805 62.300 -0.154 0.000 0.860 228 V CB 1.424 33.180 31.823 -0.112 0.000 0.990 228 V HN 0.881 nan 8.190 nan 0.000 0.453 229 L N 3.569 124.698 121.223 -0.157 0.000 2.083 229 L HA -0.065 4.275 4.340 0.000 0.000 0.209 229 L C 1.195 178.050 176.870 -0.026 0.000 1.083 229 L CA 1.095 55.862 54.840 -0.121 0.000 0.752 229 L CB -0.197 41.768 42.059 -0.157 0.000 0.899 229 L HN 0.874 nan 8.230 nan 0.000 0.433 230 N N 0.034 118.722 118.700 -0.021 0.000 3.044 230 N HA 0.258 4.998 4.740 0.000 0.000 0.254 230 N C -2.747 172.775 175.510 0.020 0.000 1.253 230 N CA -1.518 51.548 53.050 0.028 0.000 0.944 230 N CB 0.159 38.659 38.487 0.021 0.000 1.217 230 N HN 0.071 nan 8.380 nan 0.000 0.498 231 P HA 0.184 nan 4.420 nan 0.000 0.276 231 P C -0.357 176.939 177.300 -0.006 0.000 1.244 231 P CA -0.075 62.991 63.100 -0.056 0.000 0.801 231 P CB 1.020 32.615 31.700 -0.175 0.000 1.006 232 T N 1.933 116.457 114.554 -0.050 0.000 2.832 232 T HA 0.227 4.577 4.350 0.000 0.000 0.296 232 T C -0.418 174.244 174.700 -0.064 0.000 0.968 232 T CA 0.361 62.473 62.100 0.020 0.000 1.107 232 T CB -0.302 68.565 68.868 -0.001 0.000 0.916 232 T HN 0.166 nan 8.240 nan 0.000 0.517 233 Y N 2.565 122.862 120.300 -0.005 0.000 2.404 233 Y HA 0.431 4.981 4.550 0.000 0.000 0.344 233 Y C 0.298 176.197 175.900 -0.002 0.000 0.970 233 Y CA -0.673 57.425 58.100 -0.003 0.000 1.180 233 Y CB 0.529 38.989 38.460 -0.000 0.000 1.138 233 Y HN 0.305 nan 8.280 nan 0.000 0.510 234 V N 3.361 123.307 119.914 0.053 0.000 2.713 234 V HA 0.329 4.449 4.120 0.000 0.000 0.307 234 V C -0.448 175.674 176.094 0.046 0.000 1.052 234 V CA -1.319 61.005 62.300 0.039 0.000 0.967 234 V CB 1.771 33.594 31.823 0.000 0.000 1.019 234 V HN 0.543 nan 8.190 nan 0.000 0.459 235 E N 2.315 122.538 120.200 0.039 0.000 2.180 235 E HA 0.476 4.826 4.350 0.000 0.000 0.283 235 E C -0.466 176.147 176.600 0.021 0.000 1.061 235 E CA 0.024 56.444 56.400 0.034 0.000 0.861 235 E CB 0.972 30.689 29.700 0.028 0.000 1.056 235 E HN 0.397 nan 8.360 nan 0.000 0.407 236 V N 0.000 119.926 119.914 0.020 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.307 62.300 0.011 0.000 1.235 236 V CB 0.000 31.826 31.823 0.005 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556