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 3ccl_1_Y DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.711 174.700 0.018 0.000 1.109 95 T CA 0.000 62.108 62.100 0.013 0.000 1.349 95 T CB 0.000 68.874 68.868 0.011 0.000 0.612 96 E N 1.357 121.571 120.200 0.022 0.000 2.393 96 E HA 0.726 5.076 4.350 0.000 0.000 0.273 96 E C -1.306 175.321 176.600 0.044 0.000 0.918 96 E CA -1.132 55.287 56.400 0.031 0.000 0.773 96 E CB 1.623 31.340 29.700 0.029 0.000 1.275 96 E HN 0.169 nan 8.360 nan 0.000 0.451 97 L N 1.491 122.755 121.223 0.068 0.000 2.371 97 L HA 0.320 4.660 4.340 0.000 0.000 0.272 97 L C -0.008 176.931 176.870 0.114 0.000 1.124 97 L CA -0.141 54.766 54.840 0.112 0.000 0.816 97 L CB 0.835 42.996 42.059 0.171 0.000 1.129 97 L HN 0.560 nan 8.230 nan 0.000 0.448 98 Q N 1.792 121.629 119.800 0.062 0.000 2.315 98 Q HA 0.539 4.879 4.340 0.000 0.000 0.273 98 Q C -1.057 174.786 176.000 -0.261 0.000 1.053 98 Q CA -0.790 54.986 55.803 -0.046 0.000 0.817 98 Q CB 2.688 31.401 28.738 -0.041 0.000 1.326 98 Q HN 0.750 nan 8.270 nan 0.000 0.423 99 A N 2.517 125.029 122.820 -0.513 0.000 2.401 99 A HA 0.396 4.716 4.320 0.000 0.000 0.259 99 A C -0.186 177.177 177.584 -0.369 0.000 1.103 99 A CA -0.241 51.311 52.037 -0.808 0.000 0.789 99 A CB 0.353 18.775 19.000 -0.963 0.000 1.035 99 A HN 0.659 nan 8.150 nan 0.000 0.491 100 R N 1.204 121.528 120.500 -0.293 0.000 2.543 100 R HA 0.462 4.802 4.340 0.000 0.000 0.277 100 R C 0.935 177.151 176.300 -0.139 0.000 1.074 100 R CA 1.183 57.185 56.100 -0.163 0.000 1.076 100 R CB 0.458 30.689 30.300 -0.116 0.000 0.993 100 R HN 1.546 nan 8.270 nan 0.000 0.459 101 G N 1.250 109.991 108.800 -0.099 0.000 2.698 101 G HA2 -0.247 3.713 3.960 0.000 0.000 0.225 101 G HA3 -0.247 3.713 3.960 0.000 0.000 0.225 101 G C -0.327 174.531 174.900 -0.071 0.000 1.345 101 G CA -0.912 44.138 45.100 -0.082 0.000 0.871 101 G HN 0.508 nan 8.290 nan 0.000 0.540 102 L N 1.501 122.689 121.223 -0.058 0.000 2.533 102 L HA 0.205 4.545 4.340 0.000 0.000 0.239 102 L C 2.217 179.072 176.870 -0.024 0.000 1.376 102 L CA 0.223 55.043 54.840 -0.034 0.000 1.240 102 L CB -0.617 41.429 42.059 -0.021 0.000 1.487 102 L HN 0.713 nan 8.230 nan 0.000 0.419 103 T N -0.182 114.351 114.554 -0.034 0.000 2.699 103 T HA -0.155 4.195 4.350 0.000 0.000 0.268 103 T C 1.626 176.344 174.700 0.030 0.000 1.036 103 T CA 1.515 63.606 62.100 -0.014 0.000 1.147 103 T CB 0.014 68.864 68.868 -0.031 0.000 0.862 103 T HN 0.492 nan 8.240 nan 0.000 0.446 104 E N 0.958 121.177 120.200 0.031 0.000 2.481 104 E HA 0.076 4.426 4.350 0.000 0.000 0.195 104 E C 0.863 177.506 176.600 0.071 0.000 1.047 104 E CA 0.067 56.495 56.400 0.047 0.000 0.867 104 E CB -0.085 29.633 29.700 0.029 0.000 0.858 104 E HN 0.475 nan 8.360 nan 0.000 0.513 105 K N 1.633 122.089 120.400 0.093 0.000 2.524 105 K HA 0.004 4.324 4.320 0.000 0.000 0.279 105 K C -0.494 176.243 176.600 0.228 0.000 0.993 105 K CA 0.671 57.048 56.287 0.150 0.000 1.030 105 K CB 0.451 33.051 32.500 0.167 0.000 0.891 105 K HN -0.210 nan 8.250 nan 0.000 0.488 106 T N 6.342 120.951 114.554 0.093 0.000 2.863 106 T HA 0.411 4.761 4.350 0.000 0.000 0.285 106 T C -2.533 171.972 174.700 -0.325 0.000 1.009 106 T CA -1.333 60.695 62.100 -0.120 0.000 0.989 106 T CB 1.720 70.534 68.868 -0.091 0.000 1.004 106 T HN 0.571 nan 8.240 nan 0.000 0.455 107 P HA 0.261 nan 4.420 nan 0.000 0.277 107 P C -1.166 175.952 177.300 -0.303 0.000 1.240 107 P CA -0.560 62.113 63.100 -0.711 0.000 0.798 107 P CB 0.780 31.810 31.700 -1.117 0.000 0.979 108 D N 3.259 123.564 120.400 -0.159 0.000 2.396 108 D HA 0.278 4.918 4.640 0.000 0.000 0.225 108 D C -0.280 175.971 176.300 -0.081 0.000 1.121 108 D CA -0.311 53.632 54.000 -0.094 0.000 0.853 108 D CB 0.887 41.659 40.800 -0.047 0.000 1.043 108 D HN 0.257 nan 8.370 nan 0.000 0.500 109 L N 1.524 122.697 121.223 -0.084 0.000 2.331 109 L HA 0.277 4.617 4.340 0.000 0.000 0.275 109 L C 1.155 178.000 176.870 -0.041 0.000 1.022 109 L CA -0.950 53.853 54.840 -0.062 0.000 0.812 109 L CB 1.858 43.874 42.059 -0.072 0.000 1.257 109 L HN 0.457 nan 8.230 nan 0.000 0.435 110 S N -0.473 115.210 115.700 -0.028 0.000 2.598 110 S HA 0.028 4.498 4.470 0.000 0.000 0.256 110 S C 0.515 175.103 174.600 -0.021 0.000 1.350 110 S CA -0.463 57.725 58.200 -0.020 0.000 0.984 110 S CB 0.723 63.916 63.200 -0.013 0.000 0.930 110 S HN 0.620 nan 8.310 nan 0.000 0.577 111 D N 0.521 120.912 120.400 -0.016 0.000 2.144 111 D HA -0.059 4.581 4.640 0.000 0.000 0.200 111 D C 1.827 178.119 176.300 -0.013 0.000 0.978 111 D CA 1.468 55.459 54.000 -0.015 0.000 0.833 111 D CB -0.374 40.418 40.800 -0.012 0.000 0.961 111 D HN 0.777 nan 8.370 nan 0.000 0.470 112 E N 0.756 120.950 120.200 -0.010 0.000 2.107 112 E HA -0.125 4.225 4.350 0.000 0.000 0.191 112 E C 1.257 177.852 176.600 -0.007 0.000 0.982 112 E CA 1.055 57.451 56.400 -0.007 0.000 0.809 112 E CB -0.028 29.669 29.700 -0.005 0.000 0.756 112 E HN 0.070 nan 8.360 nan 0.000 0.459 113 D N -0.319 120.075 120.400 -0.010 0.000 2.117 113 D HA -0.046 4.594 4.640 0.000 0.000 0.198 113 D C 1.693 177.984 176.300 -0.015 0.000 0.982 113 D CA 1.589 55.583 54.000 -0.010 0.000 0.828 113 D CB -0.444 40.348 40.800 -0.013 0.000 0.967 113 D HN 0.291 nan 8.370 nan 0.000 0.464 114 A N 0.424 123.230 122.820 -0.023 0.000 2.067 114 A HA -0.155 4.165 4.320 0.000 0.000 0.219 114 A C 2.114 179.688 177.584 -0.018 0.000 1.158 114 A CA 1.065 53.085 52.037 -0.028 0.000 0.661 114 A CB -0.341 18.638 19.000 -0.036 0.000 0.801 114 A HN 0.070 nan 8.150 nan 0.000 0.452 115 R N -0.392 120.102 120.500 -0.011 0.000 2.057 115 R HA 0.036 4.376 4.340 0.000 0.000 0.229 115 R C 1.941 178.243 176.300 0.003 0.000 1.136 115 R CA 1.267 57.364 56.100 -0.004 0.000 0.952 115 R CB -0.347 29.951 30.300 -0.004 0.000 0.848 115 R HN 0.523 nan 8.270 nan 0.000 0.430 116 L N 0.973 122.198 121.223 0.003 0.000 2.083 116 L HA -0.194 4.146 4.340 0.000 0.000 0.209 116 L C 2.519 179.400 176.870 0.018 0.000 1.083 116 L CA 0.590 55.436 54.840 0.010 0.000 0.752 116 L CB -0.444 41.620 42.059 0.008 0.000 0.899 116 L HN 0.262 nan 8.230 nan 0.000 0.433 117 L N -0.341 120.889 121.223 0.011 0.000 2.017 117 L HA -0.191 4.149 4.340 0.000 0.000 0.208 117 L C 2.467 179.357 176.870 0.034 0.000 1.073 117 L CA 2.082 56.931 54.840 0.016 0.000 0.745 117 L CB -0.729 41.325 42.059 -0.008 0.000 0.894 117 L HN 0.105 nan 8.230 nan 0.000 0.432 118 T N -0.838 113.728 114.554 0.021 0.000 2.759 118 T HA -0.269 4.081 4.350 0.000 0.000 0.269 118 T C 1.758 176.509 174.700 0.086 0.000 1.042 118 T CA 1.735 63.862 62.100 0.045 0.000 1.140 118 T CB -0.192 68.688 68.868 0.019 0.000 0.864 118 T HN 0.514 nan 8.240 nan 0.000 0.455 119 Q N 0.733 120.564 119.800 0.052 0.000 2.046 119 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 119 Q C 2.523 178.551 176.000 0.047 0.000 0.975 119 Q CA 1.157 56.984 55.803 0.041 0.000 0.836 119 Q CB -0.069 28.682 28.738 0.022 0.000 0.896 119 Q HN 0.387 nan 8.270 nan 0.000 0.428 120 R N -0.390 120.143 120.500 0.055 0.000 2.083 120 R HA -0.233 4.107 4.340 0.000 0.000 0.237 120 R C 2.470 178.810 176.300 0.067 0.000 1.137 120 R CA 1.866 57.999 56.100 0.055 0.000 0.951 120 R CB -0.562 29.772 30.300 0.057 0.000 0.851 120 R HN 0.513 nan 8.270 nan 0.000 0.434 121 H N 0.245 119.313 119.070 -0.004 0.000 2.387 121 H HA -0.123 4.433 4.556 0.000 0.000 0.299 121 H C 2.120 177.443 175.328 -0.007 0.000 1.090 121 H CA 1.769 57.812 56.048 -0.008 0.000 1.332 121 H CB 0.091 29.845 29.762 -0.012 0.000 1.386 121 H HN 0.205 nan 8.280 nan 0.000 0.516 122 R N 0.330 120.817 120.500 -0.023 0.000 2.052 122 R HA -0.071 4.269 4.340 0.000 0.000 0.226 122 R C 2.471 178.722 176.300 -0.082 0.000 1.145 122 R CA 1.309 57.367 56.100 -0.070 0.000 0.952 122 R CB -0.174 30.134 30.300 0.013 0.000 0.847 122 R HN 0.156 nan 8.270 nan 0.000 0.431 123 V N 0.512 120.404 119.914 -0.037 0.000 2.237 123 V HA -0.074 4.046 4.120 0.000 0.000 0.245 123 V C 1.657 177.731 176.094 -0.033 0.000 1.046 123 V CA 1.711 63.995 62.300 -0.027 0.000 1.007 123 V CB -1.267 30.552 31.823 -0.006 0.000 0.638 123 V HN 0.835 nan 8.190 nan 0.000 0.445 124 G N 0.939 109.722 108.800 -0.029 0.000 2.598 124 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 124 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 124 G C -0.270 174.640 174.900 0.017 0.000 1.302 124 G CA 0.361 45.444 45.100 -0.029 0.000 0.903 124 G HN 0.995 nan 8.290 nan 0.000 0.575 125 K N -1.061 119.333 120.400 -0.011 0.000 2.642 125 K HA 0.638 4.958 4.320 0.000 0.000 0.290 125 K C -3.055 173.422 176.600 -0.205 0.000 1.006 125 K CA -1.236 55.043 56.287 -0.013 0.000 0.869 125 K CB 1.550 34.105 32.500 0.092 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 -0.028 176.862 177.300 -0.684 0.000 1.240 126 P CA -0.262 62.435 63.100 -0.671 0.000 0.791 126 P CB 0.782 31.878 31.700 -1.007 0.000 0.978 127 Q N -0.087 119.473 119.800 -0.400 0.000 2.181 127 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 127 Q C 0.128 176.067 176.000 -0.101 0.000 0.980 127 Q CA 0.715 56.404 55.803 -0.191 0.000 0.862 127 Q CB -0.475 28.215 28.738 -0.081 0.000 0.905 127 Q HN 0.470 nan 8.270 nan 0.000 0.429 128 F N 0.769 120.621 119.950 -0.162 0.000 3.067 128 F HA -0.230 4.297 4.527 0.000 0.000 0.279 128 F C -0.151 175.686 175.800 0.062 0.000 0.945 128 F CA -0.475 57.364 58.000 -0.269 0.000 0.948 128 F CB -1.408 37.276 39.000 -0.527 0.000 0.898 128 F HN 0.159 nan 8.300 nan 0.000 0.746 129 N N 1.005 119.888 118.700 0.306 0.000 2.508 129 N HA 0.277 5.017 4.740 0.000 0.000 0.285 129 N C 0.362 176.159 175.510 0.479 0.000 1.144 129 N CA -0.676 52.536 53.050 0.270 0.000 0.978 129 N CB 0.790 39.265 38.487 -0.020 0.000 1.180 129 N HN 0.289 nan 8.380 nan 0.000 0.484 130 R N 0.993 121.670 120.500 0.296 0.000 2.640 130 R HA -0.074 4.266 4.340 0.000 0.000 0.270 130 R C 0.285 176.720 176.300 0.224 0.000 1.024 130 R CA -0.125 56.051 56.100 0.127 0.000 1.085 130 R CB 0.395 30.692 30.300 -0.005 0.000 0.963 130 R HN 0.579 nan 8.270 nan 0.000 0.426 131 Q N 3.201 123.041 119.800 0.067 0.000 2.286 131 Q HA -0.096 4.244 4.340 0.000 0.000 0.290 131 Q C -0.689 175.330 176.000 0.031 0.000 1.049 131 Q CA 0.129 55.984 55.803 0.087 0.000 0.923 131 Q CB 0.573 29.319 28.738 0.013 0.000 1.183 131 Q HN 0.679 nan 8.270 nan 0.000 0.383 132 D N 0.781 121.167 120.400 -0.023 0.000 3.059 132 D HA -0.264 4.376 4.640 0.000 0.000 0.220 132 D C 0.914 177.023 176.300 -0.318 0.000 1.169 132 D CA 1.544 55.361 54.000 -0.306 0.000 0.902 132 D CB -1.432 39.242 40.800 -0.210 0.000 1.116 132 D HN 0.977 nan 8.370 nan 0.000 0.417 133 H N 0.035 119.074 119.070 -0.052 0.000 2.457 133 H HA -0.155 4.401 4.556 0.000 0.000 0.297 133 H C 1.710 177.032 175.328 -0.010 0.000 1.092 133 H CA 1.903 57.945 56.048 -0.011 0.000 1.309 133 H CB -0.559 29.240 29.762 0.062 0.000 1.382 133 H HN 0.627 nan 8.280 nan 0.000 0.535 134 H N 0.041 118.738 119.070 -0.622 0.000 2.551 134 H HA 0.247 4.803 4.556 0.000 0.000 0.266 134 H C 1.585 176.821 175.328 -0.155 0.000 0.977 134 H CA 0.141 55.969 56.048 -0.367 0.000 1.163 134 H CB 0.095 29.590 29.762 -0.445 0.000 1.381 134 H HN 0.239 nan 8.280 nan 0.000 0.581 135 K N -0.489 119.594 120.400 -0.528 0.000 2.361 135 K HA 0.137 4.457 4.320 0.000 0.000 0.194 135 K C -0.151 176.359 176.600 -0.151 0.000 1.032 135 K CA 0.151 56.249 56.287 -0.315 0.000 1.048 135 K CB 0.567 32.846 32.500 -0.369 0.000 0.842 135 K HN -0.011 nan 8.250 nan 0.000 0.526 136 K N 0.414 120.744 120.400 -0.117 0.000 2.553 136 K HA 0.189 4.509 4.320 0.000 0.000 0.250 136 K C -0.248 176.341 176.600 -0.018 0.000 0.953 136 K CA -0.251 56.002 56.287 -0.057 0.000 0.800 136 K CB 1.318 33.783 32.500 -0.059 0.000 1.243 136 K HN -0.273 nan 8.250 nan 0.000 0.435 137 K N 1.675 122.073 120.400 -0.003 0.000 2.209 137 K HA -0.159 4.161 4.320 0.000 0.000 0.204 137 K C 1.363 177.972 176.600 0.016 0.000 1.048 137 K CA 1.496 57.792 56.287 0.016 0.000 0.940 137 K CB 0.096 32.605 32.500 0.013 0.000 0.729 137 K HN 0.521 nan 8.250 nan 0.000 0.451 138 R N 0.367 120.870 120.500 0.004 0.000 2.235 138 R HA 0.017 4.357 4.340 0.000 0.000 0.213 138 R C 0.266 176.569 176.300 0.005 0.000 1.059 138 R CA 0.459 56.561 56.100 0.002 0.000 0.997 138 R CB -0.082 30.214 30.300 -0.006 0.000 0.884 138 R HN -0.159 nan 8.270 nan 0.000 0.462 139 V N 3.417 123.337 119.914 0.010 0.000 2.334 139 V HA 0.111 4.231 4.120 0.000 0.000 0.267 139 V C 0.351 176.480 176.094 0.059 0.000 1.040 139 V CA -0.544 61.768 62.300 0.019 0.000 0.866 139 V CB 1.034 32.861 31.823 0.006 0.000 1.019 139 V HN 0.458 nan 8.190 nan 0.000 0.468 140 S N 3.131 118.854 115.700 0.038 0.000 2.600 140 S HA 0.051 4.521 4.470 0.000 0.000 0.265 140 S C 1.425 176.038 174.600 0.023 0.000 1.325 140 S CA 0.461 58.682 58.200 0.034 0.000 1.002 140 S CB 1.206 64.413 63.200 0.011 0.000 0.921 140 S HN 0.698 nan 8.310 nan 0.000 0.554 141 T N 1.029 115.551 114.554 -0.053 0.000 2.915 141 T HA -0.018 4.332 4.350 0.000 0.000 0.269 141 T C 1.064 175.713 174.700 -0.085 0.000 1.071 141 T CA 1.186 63.148 62.100 -0.229 0.000 1.132 141 T CB -0.673 68.027 68.868 -0.280 0.000 0.878 141 T HN 0.751 nan 8.240 nan 0.000 0.479 142 S N 1.231 116.924 115.700 -0.011 0.000 2.573 142 S HA -0.018 4.452 4.470 0.000 0.000 0.297 142 S C -0.266 174.393 174.600 0.098 0.000 1.280 142 S CA -0.600 57.630 58.200 0.050 0.000 1.061 142 S CB -0.096 63.123 63.200 0.032 0.000 0.812 142 S HN 0.527 nan 8.310 nan 0.000 0.500 143 W N 6.717 128.006 121.300 -0.018 0.000 2.303 143 W HA 0.278 4.938 4.660 0.000 0.000 0.318 143 W C -0.423 176.089 176.519 -0.011 0.000 1.362 143 W CA -0.529 56.812 57.345 -0.007 0.000 1.234 143 W CB 0.368 29.818 29.460 -0.016 0.000 1.248 143 W HN 0.576 nan 8.180 nan 0.000 0.546 144 R N 5.091 125.050 120.500 -0.901 0.000 2.686 144 R HA 0.202 4.542 4.340 0.000 0.000 0.283 144 R C -0.487 175.114 176.300 -1.166 0.000 0.978 144 R CA -1.146 54.505 56.100 -0.749 0.000 0.897 144 R CB 2.084 32.155 30.300 -0.381 0.000 1.192 144 R HN 0.526 nan 8.270 nan 0.000 0.457 145 K N 4.260 124.264 120.400 -0.659 0.000 2.416 145 K HA 0.110 4.430 4.320 0.000 0.000 0.283 145 K C -1.880 174.537 176.600 -0.305 0.000 1.037 145 K CA -1.060 54.997 56.287 -0.383 0.000 0.995 145 K CB 0.469 32.921 32.500 -0.080 0.000 0.938 145 K HN 0.224 nan 8.250 nan 0.000 0.475 146 P HA 0.033 nan 4.420 nan 0.000 0.270 146 P C -0.535 176.723 177.300 -0.071 0.000 1.242 146 P CA -0.042 62.971 63.100 -0.144 0.000 0.768 146 P CB 0.806 32.465 31.700 -0.068 0.000 0.820 147 R N 2.166 122.622 120.500 -0.073 0.000 2.265 147 R HA 0.117 4.457 4.340 0.000 0.000 0.194 147 R C 1.323 177.607 176.300 -0.028 0.000 0.931 147 R CA 0.035 56.109 56.100 -0.043 0.000 1.032 147 R CB -0.211 30.059 30.300 -0.049 0.000 0.980 147 R HN 0.509 nan 8.270 nan 0.000 0.497 148 G N 2.139 110.921 108.800 -0.031 0.000 2.225 148 G HA2 -0.096 3.864 3.960 0.000 0.000 0.245 148 G HA3 -0.096 3.864 3.960 0.000 0.000 0.245 148 G C 0.796 175.691 174.900 -0.008 0.000 1.249 148 G CA -0.251 44.837 45.100 -0.020 0.000 0.919 148 G HN 0.111 nan 8.290 nan 0.000 0.486 149 Q N 1.672 121.468 119.800 -0.006 0.000 2.181 149 Q HA -0.101 4.239 4.340 0.000 0.000 0.205 149 Q C 2.288 178.290 176.000 0.003 0.000 0.980 149 Q CA 1.206 57.009 55.803 -0.000 0.000 0.862 149 Q CB -0.041 28.696 28.738 -0.001 0.000 0.905 149 Q HN 0.740 nan 8.270 nan 0.000 0.429 150 L N -0.014 121.210 121.223 0.001 0.000 2.693 150 L HA 0.182 4.522 4.340 0.000 0.000 0.235 150 L C 0.859 177.733 176.870 0.006 0.000 1.127 150 L CA -0.378 54.464 54.840 0.004 0.000 0.914 150 L CB 0.393 42.453 42.059 0.001 0.000 1.193 150 L HN -0.110 nan 8.230 nan 0.000 0.502 151 S N 0.946 116.648 115.700 0.004 0.000 2.673 151 S HA -0.063 4.407 4.470 0.000 0.000 0.308 151 S C 1.472 176.084 174.600 0.020 0.000 1.246 151 S CA -0.218 57.986 58.200 0.006 0.000 1.077 151 S CB 0.443 63.643 63.200 0.000 0.000 0.814 151 S HN 0.155 nan 8.310 nan 0.000 0.503 152 K N 4.363 124.778 120.400 0.024 0.000 2.002 152 K HA -0.157 4.163 4.320 0.000 0.000 0.209 152 K C 2.157 178.788 176.600 0.051 0.000 1.048 152 K CA 1.780 58.087 56.287 0.034 0.000 0.930 152 K CB -0.786 31.733 32.500 0.032 0.000 0.714 152 K HN 0.887 nan 8.250 nan 0.000 0.438 153 Q N 1.044 120.882 119.800 0.062 0.000 2.096 153 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 153 Q C 2.308 178.369 176.000 0.101 0.000 0.982 153 Q CA 1.346 57.207 55.803 0.096 0.000 0.850 153 Q CB 0.001 28.810 28.738 0.119 0.000 0.901 153 Q HN 0.185 nan 8.270 nan 0.000 0.422 154 R N 0.221 120.766 120.500 0.074 0.000 2.105 154 R HA -0.128 4.212 4.340 0.000 0.000 0.239 154 R C 1.880 178.221 176.300 0.069 0.000 1.135 154 R CA 1.562 57.706 56.100 0.072 0.000 0.967 154 R CB -0.013 30.311 30.300 0.039 0.000 0.861 154 R HN 0.238 nan 8.270 nan 0.000 0.442 155 R N -0.815 119.718 120.500 0.056 0.000 2.307 155 R HA 0.041 4.381 4.340 0.000 0.000 0.199 155 R C 0.706 177.041 176.300 0.058 0.000 1.000 155 R CA 0.581 56.711 56.100 0.049 0.000 1.023 155 R CB 0.215 30.537 30.300 0.037 0.000 0.908 155 R HN 0.480 nan 8.270 nan 0.000 0.473 156 G N 1.703 110.546 108.800 0.073 0.000 2.289 156 G HA2 -0.258 3.702 3.960 0.000 0.000 0.280 156 G HA3 -0.258 3.702 3.960 0.000 0.000 0.280 156 G C -0.070 174.869 174.900 0.064 0.000 1.089 156 G CA -0.367 44.780 45.100 0.079 0.000 0.939 156 G HN 0.245 nan 8.290 nan 0.000 0.499 157 I N 0.543 121.149 120.570 0.060 0.000 2.325 157 I HA 0.176 4.346 4.170 0.000 0.000 0.291 157 I C 1.168 177.315 176.117 0.050 0.000 1.019 157 I CA -0.583 60.746 61.300 0.048 0.000 1.302 157 I CB 1.100 39.124 38.000 0.041 0.000 1.401 157 I HN 0.122 nan 8.210 nan 0.000 0.485 158 K N 5.395 125.820 120.400 0.042 0.000 2.466 158 K HA 0.049 4.369 4.320 0.000 0.000 0.278 158 K C 0.892 177.512 176.600 0.033 0.000 1.048 158 K CA 1.178 57.489 56.287 0.039 0.000 1.088 158 K CB 0.171 32.689 32.500 0.030 0.000 0.884 158 K HN 0.993 nan 8.250 nan 0.000 0.478 159 G N 4.026 112.846 108.800 0.034 0.000 2.231 159 G HA2 -0.158 3.802 3.960 0.000 0.000 0.206 159 G HA3 -0.158 3.802 3.960 0.000 0.000 0.206 159 G C 0.608 175.530 174.900 0.037 0.000 0.996 159 G CA -0.288 44.827 45.100 0.026 0.000 0.645 159 G HN 0.579 nan 8.290 nan 0.000 0.498 160 K N 1.161 121.593 120.400 0.054 0.000 2.374 160 K HA 0.472 4.792 4.320 0.000 0.000 0.196 160 K C 1.147 177.808 176.600 0.100 0.000 1.023 160 K CA 0.898 57.230 56.287 0.075 0.000 1.103 160 K CB 0.378 32.923 32.500 0.075 0.000 0.848 160 K HN 1.727 nan 8.250 nan 0.000 0.528 161 G N 1.619 110.469 108.800 0.083 0.000 2.650 161 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 161 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 161 G C -1.350 173.619 174.900 0.115 0.000 1.205 161 G CA -0.951 44.203 45.100 0.090 0.000 0.781 161 G HN 0.060 nan 8.290 nan 0.000 0.648 162 D N 0.512 120.943 120.400 0.052 0.000 2.304 162 D HA 0.473 5.113 4.640 0.000 0.000 0.250 162 D C 0.665 177.075 176.300 0.183 0.000 1.107 162 D CA 0.520 54.577 54.000 0.095 0.000 0.885 162 D CB 1.618 42.389 40.800 -0.047 0.000 1.192 162 D HN 0.398 nan 8.370 nan 0.000 0.436 163 T N 1.081 115.762 114.554 0.212 0.000 2.889 163 T HA 0.176 4.526 4.350 0.000 0.000 0.291 163 T C 0.200 174.847 174.700 -0.089 0.000 0.995 163 T CA -0.637 61.592 62.100 0.215 0.000 1.092 163 T CB 0.780 69.806 68.868 0.264 0.000 0.954 163 T HN -0.005 nan 8.240 nan 0.000 0.506 164 V N 6.089 125.697 119.914 -0.509 0.000 2.493 164 V HA 0.180 4.300 4.120 0.000 0.000 0.292 164 V C 0.501 176.434 176.094 -0.269 0.000 1.016 164 V CA 0.664 62.454 62.300 -0.849 0.000 1.097 164 V CB -0.028 31.127 31.823 -1.113 0.000 0.947 164 V HN 0.862 nan 8.190 nan 0.000 0.479 165 E N 2.746 122.877 120.200 -0.114 0.000 2.416 165 E HA 0.610 4.960 4.350 0.000 0.000 0.273 165 E C 0.589 177.258 176.600 0.115 0.000 0.935 165 E CA -0.463 55.995 56.400 0.096 0.000 0.784 165 E CB 1.943 31.792 29.700 0.248 0.000 1.301 165 E HN 0.510 nan 8.360 nan 0.000 0.454 166 A N 0.986 123.845 122.820 0.064 0.000 2.067 166 A HA -0.028 4.292 4.320 0.000 0.000 0.219 166 A C 1.840 179.455 177.584 0.051 0.000 1.158 166 A CA 1.540 53.603 52.037 0.043 0.000 0.661 166 A CB -0.749 18.261 19.000 0.018 0.000 0.801 166 A HN 0.686 nan 8.150 nan 0.000 0.452 167 G N -1.837 106.984 108.800 0.034 0.000 2.535 167 G HA2 -0.070 3.890 3.960 0.000 0.000 0.218 167 G HA3 -0.070 3.890 3.960 0.000 0.000 0.218 167 G C 0.996 175.796 174.900 -0.166 0.000 1.122 167 G CA 0.642 45.689 45.100 -0.088 0.000 0.769 167 G HN 0.488 nan 8.290 nan 0.000 0.549 168 F N 0.444 120.400 119.950 0.010 0.000 2.776 168 F HA 0.324 4.851 4.527 0.000 0.000 0.300 168 F C 1.488 177.303 175.800 0.025 0.000 1.116 168 F CA -0.392 57.636 58.000 0.047 0.000 1.375 168 F CB 0.267 39.343 39.000 0.126 0.000 1.109 168 F HN -0.184 nan 8.300 nan 0.000 0.585 169 R N 1.474 122.058 120.500 0.139 0.000 2.638 169 R HA 0.031 4.371 4.340 0.000 0.000 0.268 169 R C 0.653 176.990 176.300 0.061 0.000 1.006 169 R CA 0.151 56.298 56.100 0.078 0.000 1.088 169 R CB 0.156 30.479 30.300 0.038 0.000 0.950 169 R HN 0.182 nan 8.270 nan 0.000 0.419 170 S N 2.650 118.383 115.700 0.055 0.000 2.632 170 S HA 0.396 4.866 4.470 0.000 0.000 0.267 170 S C -2.336 172.280 174.600 0.028 0.000 1.276 170 S CA -1.399 56.827 58.200 0.043 0.000 0.998 170 S CB 0.807 64.034 63.200 0.046 0.000 0.953 170 S HN 0.287 nan 8.310 nan 0.000 0.547 171 P HA 0.160 nan 4.420 nan 0.000 0.264 171 P C 0.772 178.082 177.300 0.017 0.000 1.193 171 P CA -0.026 63.083 63.100 0.016 0.000 0.763 171 P CB 0.150 31.858 31.700 0.014 0.000 0.810 172 T N 2.678 117.240 114.554 0.014 0.000 2.624 172 T HA -0.292 4.059 4.350 0.000 0.000 0.268 172 T C 1.795 176.505 174.700 0.017 0.000 1.041 172 T CA 2.148 64.257 62.100 0.015 0.000 1.159 172 T CB -0.815 68.059 68.868 0.011 0.000 0.863 172 T HN 0.502 nan 8.240 nan 0.000 0.434 173 A N -0.144 122.685 122.820 0.014 0.000 2.084 173 A HA -0.023 4.297 4.320 0.000 0.000 0.221 173 A C 2.352 179.946 177.584 0.017 0.000 1.161 173 A CA 1.657 53.702 52.037 0.014 0.000 0.653 173 A CB -0.526 18.479 19.000 0.009 0.000 0.802 173 A HN 0.417 nan 8.150 nan 0.000 0.457 174 V N -1.599 118.328 119.914 0.021 0.000 3.451 174 V HA 0.201 4.321 4.120 0.000 0.000 0.288 174 V C 0.854 176.968 176.094 0.034 0.000 1.502 174 V CA -0.233 62.082 62.300 0.026 0.000 1.026 174 V CB -0.295 31.541 31.823 0.022 0.000 0.840 174 V HN 0.561 nan 8.190 nan 0.000 0.437 175 R N 0.753 121.271 120.500 0.032 0.000 2.486 175 R HA 0.231 4.571 4.340 0.000 0.000 0.303 175 R C 1.235 177.559 176.300 0.040 0.000 0.958 175 R CA 1.430 57.550 56.100 0.034 0.000 1.077 175 R CB -0.091 30.227 30.300 0.029 0.000 0.921 175 R HN 0.606 nan 8.270 nan 0.000 0.406 176 G N 3.135 111.961 108.800 0.044 0.000 2.176 176 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 176 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 176 G C -0.178 174.765 174.900 0.070 0.000 0.979 176 G CA 0.160 45.291 45.100 0.051 0.000 0.641 176 G HN 0.571 nan 8.290 nan 0.000 0.530 177 K N 0.634 121.078 120.400 0.074 0.000 2.185 177 K HA 0.340 4.660 4.320 0.000 0.000 0.271 177 K C 0.615 177.294 176.600 0.132 0.000 1.013 177 K CA -0.790 55.562 56.287 0.107 0.000 0.943 177 K CB 0.747 33.300 32.500 0.087 0.000 0.998 177 K HN 0.386 nan 8.250 nan 0.000 0.468 178 H N 4.194 123.313 119.070 0.081 0.000 2.852 178 H HA 0.001 4.557 4.556 0.000 0.000 0.362 178 H C -1.605 173.763 175.328 0.067 0.000 1.122 178 H CA -1.025 55.073 56.048 0.083 0.000 1.419 178 H CB 1.099 30.934 29.762 0.122 0.000 1.401 178 H HN 0.407 nan 8.280 nan 0.000 0.609 179 P HA -0.169 nan 4.420 nan 0.000 0.223 179 P C 1.348 178.640 177.300 -0.014 0.000 1.144 179 P CA 1.523 64.522 63.100 -0.168 0.000 0.783 179 P CB 0.063 31.618 31.700 -0.242 0.000 0.771 180 S N -1.211 114.637 115.700 0.247 0.000 2.428 180 S HA 0.106 4.576 4.470 0.000 0.000 0.230 180 S C 1.832 176.453 174.600 0.036 0.000 1.014 180 S CA 1.319 59.660 58.200 0.235 0.000 0.957 180 S CB -1.079 62.397 63.200 0.461 0.000 0.784 180 S HN 0.317 nan 8.310 nan 0.000 0.499 181 G N -0.195 108.652 108.800 0.079 0.000 2.284 181 G HA2 -0.140 3.820 3.960 0.000 0.000 0.201 181 G HA3 -0.140 3.820 3.960 0.000 0.000 0.201 181 G C 0.027 174.925 174.900 -0.003 0.000 0.998 181 G CA -0.312 44.770 45.100 -0.031 0.000 0.651 181 G HN 0.478 nan 8.290 nan 0.000 0.489 182 F N 1.911 121.904 119.950 0.071 0.000 2.496 182 F HA 0.456 4.983 4.527 0.000 0.000 0.344 182 F C 0.949 176.775 175.800 0.043 0.000 1.155 182 F CA -0.129 57.889 58.000 0.029 0.000 1.302 182 F CB 0.611 39.592 39.000 -0.033 0.000 1.159 182 F HN -0.092 nan 8.300 nan 0.000 0.595 183 E N 2.246 122.622 120.200 0.293 0.000 2.197 183 E HA 0.160 4.511 4.350 0.000 0.000 0.281 183 E C -0.647 176.008 176.600 0.091 0.000 0.995 183 E CA -0.407 56.085 56.400 0.154 0.000 0.808 183 E CB 1.325 31.091 29.700 0.112 0.000 1.093 183 E HN 0.558 nan 8.360 nan 0.000 0.394 184 E N 1.165 121.403 120.200 0.063 0.000 2.331 184 E HA 0.312 4.662 4.350 0.000 0.000 0.272 184 E C -0.631 175.964 176.600 -0.009 0.000 1.036 184 E CA -0.476 55.925 56.400 0.003 0.000 0.864 184 E CB 1.640 31.354 29.700 0.023 0.000 1.035 184 E HN 0.083 nan 8.360 nan 0.000 0.408 185 V N 3.545 123.432 119.914 -0.046 0.000 2.443 185 V HA 0.225 4.345 4.120 0.000 0.000 0.293 185 V C -0.034 176.026 176.094 -0.057 0.000 1.021 185 V CA -0.711 61.567 62.300 -0.036 0.000 0.848 185 V CB 1.501 33.299 31.823 -0.041 0.000 0.998 185 V HN 0.568 nan 8.190 nan 0.000 0.424 186 R N 3.091 123.565 120.500 -0.044 0.000 2.316 186 R HA 0.518 4.858 4.340 0.000 0.000 0.314 186 R C -0.849 175.371 176.300 -0.132 0.000 1.069 186 R CA -0.009 56.033 56.100 -0.097 0.000 0.959 186 R CB 1.165 31.428 30.300 -0.061 0.000 0.987 186 R HN 0.531 nan 8.270 nan 0.000 0.446 187 V N 5.756 125.544 119.914 -0.210 0.000 2.495 187 V HA 0.262 4.382 4.120 0.000 0.000 0.298 187 V C 0.054 175.974 176.094 -0.290 0.000 1.031 187 V CA -0.331 61.870 62.300 -0.165 0.000 0.871 187 V CB 1.646 33.414 31.823 -0.092 0.000 0.988 187 V HN 0.940 nan 8.190 nan 0.000 0.432 188 H N 5.818 124.881 119.070 -0.012 0.000 2.729 188 H HA 0.271 4.827 4.556 0.000 0.000 0.263 188 H C 0.502 175.824 175.328 -0.009 0.000 0.961 188 H CA 0.646 56.689 56.048 -0.009 0.000 1.217 188 H CB 0.749 30.508 29.762 -0.006 0.000 1.447 188 H HN 0.829 nan 8.280 nan 0.000 0.496 189 N N -0.870 117.883 118.700 0.088 0.000 3.439 189 N HA 0.059 4.799 4.740 0.000 0.000 0.313 189 N C 0.442 175.963 175.510 0.018 0.000 1.598 189 N CA -0.486 52.591 53.050 0.046 0.000 0.830 189 N CB 1.708 40.224 38.487 0.049 0.000 1.849 189 N HN -0.247 nan 8.380 nan 0.000 0.598 190 V N 0.590 120.511 119.914 0.011 0.000 2.488 190 V HA -0.111 4.009 4.120 0.000 0.000 0.246 190 V C 1.387 177.482 176.094 0.002 0.000 1.046 190 V CA 1.506 63.806 62.300 0.000 0.000 1.053 190 V CB -0.698 31.123 31.823 -0.002 0.000 0.679 190 V HN 0.606 nan 8.190 nan 0.000 0.458 191 D N 0.151 120.556 120.400 0.008 0.000 2.350 191 D HA -0.125 4.515 4.640 0.000 0.000 0.216 191 D C 1.377 177.684 176.300 0.011 0.000 0.968 191 D CA 0.799 54.804 54.000 0.008 0.000 0.894 191 D CB -0.036 40.769 40.800 0.009 0.000 0.909 191 D HN 0.410 nan 8.370 nan 0.000 0.520 192 D N 0.219 120.629 120.400 0.018 0.000 2.347 192 D HA 0.009 4.649 4.640 0.000 0.000 0.215 192 D C 2.014 178.315 176.300 0.002 0.000 0.976 192 D CA 0.088 54.102 54.000 0.023 0.000 0.884 192 D CB 0.162 40.991 40.800 0.047 0.000 0.915 192 D HN 0.268 nan 8.370 nan 0.000 0.526 193 L N 0.421 121.640 121.223 -0.008 0.000 2.610 193 L HA 0.057 4.397 4.340 0.000 0.000 0.232 193 L C 0.904 177.764 176.870 -0.016 0.000 1.149 193 L CA 0.160 54.988 54.840 -0.021 0.000 0.872 193 L CB -0.043 42.000 42.059 -0.027 0.000 0.992 193 L HN -0.110 nan 8.230 nan 0.000 0.447 194 E N 0.032 120.228 120.200 -0.007 0.000 2.290 194 E HA 0.283 4.633 4.350 0.000 0.000 0.277 194 E C 0.991 177.589 176.600 -0.002 0.000 1.035 194 E CA 0.689 57.086 56.400 -0.004 0.000 0.873 194 E CB 0.583 30.282 29.700 -0.001 0.000 1.029 194 E HN 0.247 nan 8.360 nan 0.000 0.419 195 G N 2.803 111.602 108.800 -0.003 0.000 2.175 195 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 195 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 195 G C 0.128 175.028 174.900 -0.001 0.000 0.982 195 G CA 0.056 45.156 45.100 0.000 0.000 0.641 195 G HN 0.517 nan 8.290 nan 0.000 0.527 196 V N 1.618 121.527 119.914 -0.008 0.000 2.555 196 V HA 0.427 4.547 4.120 0.000 0.000 0.286 196 V C 0.306 176.395 176.094 -0.009 0.000 1.044 196 V CA 0.129 62.420 62.300 -0.014 0.000 1.026 196 V CB 1.681 33.483 31.823 -0.035 0.000 0.981 196 V HN 0.352 nan 8.190 nan 0.000 0.480 197 D N 4.004 124.407 120.400 0.005 0.000 2.428 197 D HA 0.282 4.922 4.640 0.000 0.000 0.221 197 D C 1.253 177.574 176.300 0.035 0.000 1.123 197 D CA -0.069 53.945 54.000 0.023 0.000 0.869 197 D CB 1.345 42.167 40.800 0.037 0.000 1.032 197 D HN 0.592 nan 8.370 nan 0.000 0.506 198 G N 3.179 111.991 108.800 0.019 0.000 2.564 198 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 198 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 198 G C 1.030 176.020 174.900 0.150 0.000 1.124 198 G CA 0.242 45.355 45.100 0.023 0.000 0.764 198 G HN 0.432 nan 8.290 nan 0.000 0.550 199 D N -0.686 119.806 120.400 0.153 0.000 2.277 199 D HA 0.051 4.691 4.640 0.000 0.000 0.209 199 D C 2.396 178.836 176.300 0.233 0.000 0.970 199 D CA 0.965 55.068 54.000 0.172 0.000 0.874 199 D CB 0.217 41.065 40.800 0.080 0.000 0.982 199 D HN 0.212 nan 8.370 nan 0.000 0.504 200 T N -0.080 114.615 114.554 0.234 0.000 2.999 200 T HA 0.161 4.511 4.350 0.000 0.000 0.247 200 T C 0.396 175.336 174.700 0.399 0.000 1.012 200 T CA -0.001 62.237 62.100 0.229 0.000 1.048 200 T CB 1.004 69.940 68.868 0.114 0.000 1.020 200 T HN 0.012 nan 8.240 nan 0.000 0.478 201 E N 0.951 121.300 120.200 0.249 0.000 2.183 201 E HA 0.708 5.058 4.350 0.000 0.000 0.271 201 E C -0.824 175.578 176.600 -0.330 0.000 0.919 201 E CA -0.721 55.720 56.400 0.069 0.000 0.781 201 E CB 2.072 31.777 29.700 0.008 0.000 1.140 201 E HN 0.288 nan 8.360 nan 0.000 0.402 202 A N 2.211 124.687 122.820 -0.574 0.000 2.288 202 A HA 0.713 5.033 4.320 0.000 0.000 0.328 202 A C -0.863 176.494 177.584 -0.378 0.000 1.123 202 A CA -0.639 50.901 52.037 -0.828 0.000 0.861 202 A CB 1.546 19.888 19.000 -1.096 0.000 1.272 202 A HN 0.403 nan 8.150 nan 0.000 0.490 203 V N 0.153 119.880 119.914 -0.313 0.000 2.823 203 V HA 0.671 4.791 4.120 0.000 0.000 0.312 203 V C -0.403 175.593 176.094 -0.162 0.000 1.072 203 V CA -0.715 61.469 62.300 -0.193 0.000 0.937 203 V CB 1.904 33.634 31.823 -0.155 0.000 1.013 203 V HN 0.910 nan 8.190 nan 0.000 0.430 204 R N 4.949 125.373 120.500 -0.127 0.000 2.422 204 R HA 0.550 4.890 4.340 0.000 0.000 0.307 204 R C -1.041 175.186 176.300 -0.121 0.000 1.004 204 R CA -0.563 55.474 56.100 -0.105 0.000 0.882 204 R CB 1.086 31.340 30.300 -0.077 0.000 1.164 204 R HN 0.708 nan 8.270 nan 0.000 0.489 205 I N 4.085 124.590 120.570 -0.107 0.000 2.517 205 I HA 0.107 4.277 4.170 0.000 0.000 0.285 205 I C 0.974 177.012 176.117 -0.132 0.000 1.106 205 I CA -0.034 61.193 61.300 -0.122 0.000 1.402 205 I CB 1.204 39.158 38.000 -0.077 0.000 1.399 205 I HN 0.685 nan 8.210 nan 0.000 0.535 206 A N 4.902 127.587 122.820 -0.225 0.000 2.555 206 A HA 0.032 4.352 4.320 0.000 0.000 0.233 206 A C 1.507 179.055 177.584 -0.061 0.000 1.060 206 A CA 0.468 52.399 52.037 -0.176 0.000 0.759 206 A CB 0.176 19.015 19.000 -0.269 0.000 0.995 206 A HN 0.931 nan 8.150 nan 0.000 0.506 207 S N 1.685 117.372 115.700 -0.022 0.000 2.402 207 S HA -0.174 4.296 4.470 0.000 0.000 0.229 207 S C 1.591 176.199 174.600 0.013 0.000 1.021 207 S CA 1.459 59.659 58.200 -0.001 0.000 0.974 207 S CB -0.333 62.872 63.200 0.007 0.000 0.800 207 S HN 0.745 nan 8.310 nan 0.000 0.484 208 K N 0.960 121.378 120.400 0.030 0.000 2.152 208 K HA 0.031 4.351 4.320 0.000 0.000 0.206 208 K C 0.194 176.814 176.600 0.034 0.000 1.048 208 K CA 0.766 57.076 56.287 0.038 0.000 0.933 208 K CB -0.620 31.915 32.500 0.059 0.000 0.721 208 K HN 0.272 nan 8.250 nan 0.000 0.447 209 V N 2.246 122.181 119.914 0.034 0.000 2.584 209 V HA -0.066 4.054 4.120 0.000 0.000 0.303 209 V C 1.074 177.177 176.094 0.016 0.000 1.035 209 V CA 0.189 62.504 62.300 0.026 0.000 1.172 209 V CB 0.188 32.018 31.823 0.012 0.000 0.896 209 V HN 0.309 nan 8.190 nan 0.000 0.486 210 G N 3.431 112.241 108.800 0.016 0.000 2.606 210 G HA2 0.409 4.369 3.960 0.000 0.000 0.252 210 G HA3 0.409 4.369 3.960 0.000 0.000 0.252 210 G C 1.063 175.968 174.900 0.009 0.000 1.206 210 G CA -0.057 45.050 45.100 0.012 0.000 0.861 210 G HN 1.056 nan 8.290 nan 0.000 0.561 211 A N 0.483 123.309 122.820 0.009 0.000 1.978 211 A HA -0.107 4.213 4.320 0.000 0.000 0.220 211 A C 2.331 179.918 177.584 0.005 0.000 1.170 211 A CA 1.897 53.939 52.037 0.008 0.000 0.636 211 A CB -0.410 18.596 19.000 0.010 0.000 0.810 211 A HN 0.705 nan 8.150 nan 0.000 0.448 212 R N -0.144 120.359 120.500 0.005 0.000 2.070 212 R HA -0.163 4.177 4.340 0.000 0.000 0.232 212 R C 2.265 178.566 176.300 0.002 0.000 1.138 212 R CA 2.011 58.113 56.100 0.003 0.000 0.936 212 R CB -0.325 29.977 30.300 0.004 0.000 0.839 212 R HN 0.493 nan 8.270 nan 0.000 0.429 213 K N 0.128 120.530 120.400 0.004 0.000 2.211 213 K HA -0.108 4.212 4.320 0.000 0.000 0.203 213 K C 2.198 178.797 176.600 -0.002 0.000 1.050 213 K CA 1.031 57.320 56.287 0.003 0.000 0.945 213 K CB 0.073 32.578 32.500 0.009 0.000 0.732 213 K HN 0.161 nan 8.250 nan 0.000 0.451 214 R N 0.440 120.938 120.500 -0.003 0.000 2.092 214 R HA -0.138 4.202 4.340 0.000 0.000 0.231 214 R C 2.200 178.492 176.300 -0.014 0.000 1.119 214 R CA 1.624 57.718 56.100 -0.010 0.000 0.970 214 R CB -0.097 30.200 30.300 -0.006 0.000 0.864 214 R HN 0.345 nan 8.270 nan 0.000 0.440 215 E N 0.652 120.846 120.200 -0.010 0.000 2.085 215 E HA -0.214 4.136 4.350 0.000 0.000 0.194 215 E C 1.966 178.557 176.600 -0.016 0.000 0.994 215 E CA 1.175 57.567 56.400 -0.013 0.000 0.801 215 E CB 0.163 29.858 29.700 -0.009 0.000 0.743 215 E HN 0.244 nan 8.360 nan 0.000 0.453 216 R N 0.056 120.548 120.500 -0.012 0.000 2.066 216 R HA -0.080 4.260 4.340 0.000 0.000 0.232 216 R C 2.559 178.849 176.300 -0.017 0.000 1.131 216 R CA 1.380 57.473 56.100 -0.013 0.000 0.955 216 R CB -0.336 29.960 30.300 -0.008 0.000 0.851 216 R HN 0.293 nan 8.270 nan 0.000 0.432 217 I N 1.013 121.572 120.570 -0.018 0.000 2.163 217 I HA -0.283 3.887 4.170 0.000 0.000 0.243 217 I C 2.208 178.304 176.117 -0.035 0.000 1.085 217 I CA 1.519 62.803 61.300 -0.025 0.000 1.347 217 I CB -0.357 37.626 38.000 -0.027 0.000 1.044 217 I HN 0.241 nan 8.210 nan 0.000 0.408 218 E N 0.792 120.970 120.200 -0.036 0.000 2.038 218 E HA -0.292 4.058 4.350 0.000 0.000 0.195 218 E C 2.086 178.660 176.600 -0.044 0.000 1.000 218 E CA 1.895 58.268 56.400 -0.045 0.000 0.803 218 E CB -0.175 29.498 29.700 -0.045 0.000 0.750 218 E HN 0.654 nan 8.360 nan 0.000 0.448 219 E N 0.844 121.023 120.200 -0.035 0.000 2.106 219 E HA -0.222 4.128 4.350 0.000 0.000 0.192 219 E C 1.921 178.503 176.600 -0.030 0.000 0.984 219 E CA 1.122 57.502 56.400 -0.032 0.000 0.806 219 E CB -0.096 29.588 29.700 -0.026 0.000 0.750 219 E HN 0.035 nan 8.360 nan 0.000 0.458 220 E N 0.944 121.128 120.200 -0.028 0.000 2.204 220 E HA -0.071 4.279 4.350 0.000 0.000 0.194 220 E C 1.825 178.406 176.600 -0.031 0.000 0.989 220 E CA 1.293 57.678 56.400 -0.025 0.000 0.824 220 E CB -0.172 29.516 29.700 -0.021 0.000 0.756 220 E HN 0.439 nan 8.360 nan 0.000 0.477 221 A N 0.351 123.147 122.820 -0.041 0.000 1.898 221 A HA -0.144 4.176 4.320 0.000 0.000 0.214 221 A C 2.152 179.705 177.584 -0.051 0.000 1.183 221 A CA 1.467 53.473 52.037 -0.052 0.000 0.622 221 A CB -0.528 18.431 19.000 -0.067 0.000 0.824 221 A HN 0.352 nan 8.150 nan 0.000 0.444 222 E N 0.148 120.319 120.200 -0.048 0.000 2.077 222 E HA -0.258 4.092 4.350 0.000 0.000 0.193 222 E C 1.239 177.821 176.600 -0.031 0.000 0.989 222 E CA 1.640 58.014 56.400 -0.043 0.000 0.800 222 E CB -0.203 29.471 29.700 -0.042 0.000 0.746 222 E HN 0.593 nan 8.360 nan 0.000 0.452 223 D N -0.162 120.222 120.400 -0.027 0.000 2.219 223 D HA -0.078 4.562 4.640 0.000 0.000 0.205 223 D C 1.330 177.619 176.300 -0.018 0.000 0.970 223 D CA 1.228 55.216 54.000 -0.020 0.000 0.851 223 D CB 0.033 40.822 40.800 -0.018 0.000 0.943 223 D HN 0.292 nan 8.370 nan 0.000 0.488 224 A N -0.232 122.575 122.820 -0.022 0.000 2.307 224 A HA 0.481 4.801 4.320 0.000 0.000 0.218 224 A C 1.563 179.136 177.584 -0.019 0.000 1.228 224 A CA 0.546 52.571 52.037 -0.019 0.000 0.857 224 A CB -0.454 18.532 19.000 -0.023 0.000 0.897 224 A HN 0.198 nan 8.150 nan 0.000 0.495 225 G N -0.201 108.586 108.800 -0.021 0.000 2.272 225 G HA2 -0.214 3.746 3.960 0.000 0.000 0.280 225 G HA3 -0.214 3.746 3.960 0.000 0.000 0.280 225 G C -0.166 174.717 174.900 -0.028 0.000 1.067 225 G CA 0.473 45.564 45.100 -0.015 0.000 0.902 225 G HN 0.569 nan 8.290 nan 0.000 0.500 226 I N -0.394 120.141 120.570 -0.059 0.000 2.436 226 I HA 0.415 4.585 4.170 0.000 0.000 0.289 226 I C 0.636 176.665 176.117 -0.146 0.000 1.010 226 I CA -1.104 60.127 61.300 -0.114 0.000 1.098 226 I CB 1.784 39.713 38.000 -0.118 0.000 1.266 226 I HN 0.209 nan 8.210 nan 0.000 0.434 227 R N 5.297 125.662 120.500 -0.224 0.000 2.438 227 R HA 0.492 4.832 4.340 0.000 0.000 0.287 227 R C -1.299 174.855 176.300 -0.244 0.000 1.077 227 R CA -0.310 55.660 56.100 -0.215 0.000 1.034 227 R CB 1.125 31.283 30.300 -0.236 0.000 0.993 227 R HN 0.476 nan 8.270 nan 0.000 0.459 228 V N 7.163 126.976 119.914 -0.167 0.000 2.370 228 V HA 0.103 4.223 4.120 0.000 0.000 0.279 228 V C 1.351 177.365 176.094 -0.133 0.000 1.029 228 V CA -0.420 61.792 62.300 -0.148 0.000 0.870 228 V CB 1.547 33.308 31.823 -0.104 0.000 0.984 228 V HN 0.876 nan 8.190 nan 0.000 0.451 229 L N 3.660 124.791 121.223 -0.153 0.000 2.093 229 L HA -0.033 4.307 4.340 0.000 0.000 0.208 229 L C 1.131 177.985 176.870 -0.026 0.000 1.085 229 L CA 1.029 55.795 54.840 -0.124 0.000 0.755 229 L CB -0.164 41.791 42.059 -0.174 0.000 0.904 229 L HN 0.862 nan 8.230 nan 0.000 0.435 230 N N 0.332 119.021 118.700 -0.019 0.000 2.898 230 N HA 0.268 5.008 4.740 0.000 0.000 0.245 230 N C -2.805 172.725 175.510 0.032 0.000 1.185 230 N CA -1.440 51.628 53.050 0.030 0.000 0.879 230 N CB 0.512 39.010 38.487 0.018 0.000 1.157 230 N HN 0.049 nan 8.380 nan 0.000 0.503 231 P HA 0.211 nan 4.420 nan 0.000 0.279 231 P C -0.330 177.011 177.300 0.068 0.000 1.252 231 P CA -0.102 62.995 63.100 -0.005 0.000 0.811 231 P CB 1.161 32.792 31.700 -0.115 0.000 1.035 232 T N 1.964 116.519 114.554 0.001 0.000 2.869 232 T HA 0.228 4.578 4.350 0.000 0.000 0.295 232 T C -0.491 174.212 174.700 0.005 0.000 0.987 232 T CA 0.415 62.554 62.100 0.065 0.000 1.109 232 T CB -0.261 68.617 68.868 0.018 0.000 0.932 232 T HN 0.172 nan 8.240 nan 0.000 0.518 233 Y N 2.714 123.011 120.300 -0.005 0.000 2.434 233 Y HA 0.420 4.970 4.550 0.000 0.000 0.341 233 Y C 0.302 176.201 175.900 -0.003 0.000 0.965 233 Y CA -0.744 57.354 58.100 -0.003 0.000 1.205 233 Y CB 0.357 38.817 38.460 -0.000 0.000 1.121 233 Y HN 0.306 nan 8.280 nan 0.000 0.507 234 V N 2.997 122.936 119.914 0.042 0.000 2.837 234 V HA 0.316 4.436 4.120 0.000 0.000 0.310 234 V C -0.220 175.897 176.094 0.037 0.000 1.059 234 V CA -1.203 61.116 62.300 0.032 0.000 1.004 234 V CB 1.642 33.463 31.823 -0.004 0.000 1.045 234 V HN 0.503 nan 8.190 nan 0.000 0.465 235 E N 1.688 121.908 120.200 0.032 0.000 2.194 235 E HA 0.534 4.884 4.350 0.000 0.000 0.284 235 E C -0.561 176.048 176.600 0.015 0.000 1.035 235 E CA 0.038 56.455 56.400 0.028 0.000 0.836 235 E CB 1.281 30.996 29.700 0.025 0.000 1.070 235 E HN 0.432 nan 8.360 nan 0.000 0.401 236 V N 0.000 119.922 119.914 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 31.822 31.823 -0.002 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556