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 2otl_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 62.109 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.729 121.944 120.200 0.024 0.000 2.312 96 E HA 0.710 5.060 4.350 0.000 0.000 0.267 96 E C -1.146 175.482 176.600 0.048 0.000 0.894 96 E CA -1.006 55.413 56.400 0.033 0.000 0.773 96 E CB 1.689 31.407 29.700 0.031 0.000 1.241 96 E HN 0.234 nan 8.360 nan 0.000 0.432 97 L N 2.222 123.487 121.223 0.070 0.000 2.367 97 L HA 0.213 4.553 4.340 0.000 0.000 0.275 97 L C 0.056 177.016 176.870 0.151 0.000 1.129 97 L CA -0.212 54.701 54.840 0.122 0.000 0.839 97 L CB 0.588 42.739 42.059 0.153 0.000 1.133 97 L HN 0.493 nan 8.230 nan 0.000 0.453 98 Q N 2.568 122.435 119.800 0.111 0.000 2.347 98 Q HA 0.529 4.869 4.340 0.000 0.000 0.271 98 Q C -0.785 175.106 176.000 -0.181 0.000 1.064 98 Q CA -0.672 55.141 55.803 0.017 0.000 0.800 98 Q CB 2.549 31.279 28.738 -0.013 0.000 1.304 98 Q HN 0.709 nan 8.270 nan 0.000 0.438 99 A N 2.925 125.493 122.820 -0.421 0.000 2.366 99 A HA 0.447 4.767 4.320 0.000 0.000 0.272 99 A C 0.154 177.510 177.584 -0.380 0.000 1.135 99 A CA -0.332 51.209 52.037 -0.827 0.000 0.804 99 A CB 0.388 18.777 19.000 -1.019 0.000 1.064 99 A HN 0.618 nan 8.150 nan 0.000 0.499 100 R N 1.229 121.539 120.500 -0.316 0.000 2.738 100 R HA 0.445 4.785 4.340 0.000 0.000 0.268 100 R C 1.062 177.270 176.300 -0.153 0.000 1.062 100 R CA 1.012 57.006 56.100 -0.176 0.000 1.158 100 R CB 0.275 30.496 30.300 -0.131 0.000 1.046 100 R HN 1.539 nan 8.270 nan 0.000 0.493 101 G N 0.811 109.548 108.800 -0.105 0.000 2.698 101 G HA2 -0.283 3.677 3.960 0.000 0.000 0.233 101 G HA3 -0.283 3.677 3.960 0.000 0.000 0.233 101 G C -0.264 174.589 174.900 -0.077 0.000 1.352 101 G CA -0.696 44.351 45.100 -0.088 0.000 0.879 101 G HN 0.507 nan 8.290 nan 0.000 0.567 102 L N 1.122 122.305 121.223 -0.066 0.000 2.437 102 L HA 0.235 4.575 4.340 0.000 0.000 0.243 102 L C 2.082 178.931 176.870 -0.036 0.000 1.346 102 L CA 0.225 55.040 54.840 -0.043 0.000 1.233 102 L CB -0.348 41.691 42.059 -0.033 0.000 1.436 102 L HN 0.658 nan 8.230 nan 0.000 0.416 103 T N -0.577 113.954 114.554 -0.039 0.000 2.881 103 T HA -0.097 4.253 4.350 0.000 0.000 0.270 103 T C 1.598 176.312 174.700 0.024 0.000 1.068 103 T CA 1.232 63.321 62.100 -0.018 0.000 1.131 103 T CB 0.008 68.858 68.868 -0.030 0.000 0.871 103 T HN 0.436 nan 8.240 nan 0.000 0.479 104 E N 0.757 120.973 120.200 0.026 0.000 2.447 104 E HA 0.134 4.484 4.350 0.000 0.000 0.195 104 E C 0.772 177.413 176.600 0.068 0.000 1.028 104 E CA 0.020 56.446 56.400 0.043 0.000 0.876 104 E CB 0.090 29.806 29.700 0.027 0.000 0.885 104 E HN 0.446 nan 8.360 nan 0.000 0.500 105 K N 1.447 121.899 120.400 0.087 0.000 2.485 105 K HA 0.028 4.348 4.320 0.000 0.000 0.277 105 K C -0.486 176.266 176.600 0.254 0.000 0.990 105 K CA 0.700 57.078 56.287 0.152 0.000 0.994 105 K CB 0.467 33.060 32.500 0.155 0.000 0.906 105 K HN -0.201 nan 8.250 nan 0.000 0.488 106 T N 6.061 120.690 114.554 0.126 0.000 2.876 106 T HA 0.401 4.751 4.350 0.000 0.000 0.289 106 T C -2.538 171.958 174.700 -0.340 0.000 1.014 106 T CA -1.286 60.744 62.100 -0.118 0.000 0.986 106 T CB 1.784 70.594 68.868 -0.096 0.000 1.021 106 T HN 0.565 nan 8.240 nan 0.000 0.458 107 P HA 0.330 nan 4.420 nan 0.000 0.276 107 P C -1.362 175.752 177.300 -0.310 0.000 1.252 107 P CA -0.565 62.110 63.100 -0.709 0.000 0.802 107 P CB 0.658 31.696 31.700 -1.104 0.000 1.035 108 D N 1.618 121.920 120.400 -0.164 0.000 2.329 108 D HA 0.410 5.050 4.640 0.000 0.000 0.232 108 D C -0.327 175.921 176.300 -0.087 0.000 1.088 108 D CA -0.348 53.593 54.000 -0.098 0.000 0.835 108 D CB 0.566 41.337 40.800 -0.049 0.000 1.078 108 D HN 0.209 nan 8.370 nan 0.000 0.495 109 L N 1.228 122.400 121.223 -0.084 0.000 2.342 109 L HA 0.422 4.762 4.340 0.000 0.000 0.271 109 L C 0.749 177.594 176.870 -0.042 0.000 1.008 109 L CA -1.219 53.583 54.840 -0.063 0.000 0.818 109 L CB 1.962 43.977 42.059 -0.074 0.000 1.296 109 L HN 0.468 nan 8.230 nan 0.000 0.427 110 S N -0.544 115.139 115.700 -0.029 0.000 2.573 110 S HA -0.001 4.469 4.470 0.000 0.000 0.277 110 S C 0.628 175.215 174.600 -0.021 0.000 1.346 110 S CA -0.570 57.617 58.200 -0.021 0.000 1.034 110 S CB 0.778 63.970 63.200 -0.014 0.000 0.879 110 S HN 0.635 nan 8.310 nan 0.000 0.528 111 D N 1.179 121.568 120.400 -0.018 0.000 2.149 111 D HA -0.169 4.471 4.640 0.000 0.000 0.194 111 D C 1.737 178.028 176.300 -0.014 0.000 1.001 111 D CA 1.944 55.934 54.000 -0.017 0.000 0.849 111 D CB -0.286 40.506 40.800 -0.013 0.000 0.939 111 D HN 0.854 nan 8.370 nan 0.000 0.449 112 E N 0.862 121.055 120.200 -0.011 0.000 2.047 112 E HA -0.147 4.203 4.350 0.000 0.000 0.191 112 E C 1.412 178.007 176.600 -0.008 0.000 0.987 112 E CA 1.342 57.737 56.400 -0.008 0.000 0.799 112 E CB -0.107 29.590 29.700 -0.006 0.000 0.752 112 E HN 0.085 nan 8.360 nan 0.000 0.449 113 D N -0.193 120.200 120.400 -0.011 0.000 2.144 113 D HA -0.104 4.536 4.640 0.000 0.000 0.199 113 D C 1.713 178.003 176.300 -0.016 0.000 0.984 113 D CA 1.512 55.505 54.000 -0.011 0.000 0.834 113 D CB -0.446 40.345 40.800 -0.015 0.000 0.955 113 D HN 0.325 nan 8.370 nan 0.000 0.465 114 A N 0.508 123.314 122.820 -0.024 0.000 1.969 114 A HA -0.171 4.149 4.320 0.000 0.000 0.218 114 A C 2.147 179.721 177.584 -0.018 0.000 1.169 114 A CA 1.427 53.446 52.037 -0.029 0.000 0.635 114 A CB -0.411 18.568 19.000 -0.035 0.000 0.810 114 A HN 0.131 nan 8.150 nan 0.000 0.445 115 R N -0.278 120.216 120.500 -0.011 0.000 2.062 115 R HA 0.007 4.347 4.340 0.000 0.000 0.229 115 R C 1.906 178.208 176.300 0.004 0.000 1.128 115 R CA 1.378 57.476 56.100 -0.003 0.000 0.960 115 R CB -0.373 29.925 30.300 -0.003 0.000 0.855 115 R HN 0.494 nan 8.270 nan 0.000 0.432 116 L N 0.887 122.112 121.223 0.003 0.000 2.131 116 L HA -0.168 4.172 4.340 0.000 0.000 0.210 116 L C 2.477 179.358 176.870 0.018 0.000 1.092 116 L CA 0.531 55.377 54.840 0.010 0.000 0.759 116 L CB -0.393 41.670 42.059 0.008 0.000 0.903 116 L HN 0.279 nan 8.230 nan 0.000 0.435 117 L N -0.504 120.726 121.223 0.011 0.000 2.056 117 L HA -0.159 4.181 4.340 0.000 0.000 0.207 117 L C 2.455 179.346 176.870 0.034 0.000 1.078 117 L CA 1.946 56.796 54.840 0.016 0.000 0.749 117 L CB -0.591 41.464 42.059 -0.008 0.000 0.901 117 L HN 0.098 nan 8.230 nan 0.000 0.433 118 T N -0.880 113.687 114.554 0.021 0.000 2.788 118 T HA -0.252 4.098 4.350 0.000 0.000 0.268 118 T C 1.735 176.487 174.700 0.086 0.000 1.044 118 T CA 1.685 63.811 62.100 0.044 0.000 1.139 118 T CB -0.171 68.709 68.868 0.019 0.000 0.867 118 T HN 0.494 nan 8.240 nan 0.000 0.454 119 Q N 0.883 120.715 119.800 0.054 0.000 2.016 119 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 119 Q C 2.538 178.571 176.000 0.054 0.000 0.978 119 Q CA 1.209 57.039 55.803 0.045 0.000 0.833 119 Q CB -0.099 28.654 28.738 0.025 0.000 0.895 119 Q HN 0.369 nan 8.270 nan 0.000 0.427 120 R N -0.418 120.118 120.500 0.060 0.000 2.103 120 R HA -0.233 4.107 4.340 0.000 0.000 0.242 120 R C 2.437 178.785 176.300 0.081 0.000 1.142 120 R CA 1.881 58.018 56.100 0.062 0.000 0.960 120 R CB -0.487 29.850 30.300 0.061 0.000 0.858 120 R HN 0.520 nan 8.270 nan 0.000 0.439 121 H N 0.011 119.083 119.070 0.003 0.000 2.428 121 H HA -0.068 4.488 4.556 0.000 0.000 0.296 121 H C 2.054 177.381 175.328 -0.001 0.000 1.062 121 H CA 1.389 57.437 56.048 -0.001 0.000 1.350 121 H CB 0.137 29.897 29.762 -0.003 0.000 1.403 121 H HN 0.194 nan 8.280 nan 0.000 0.533 122 R N 0.360 120.860 120.500 0.000 0.000 2.055 122 R HA -0.056 4.284 4.340 0.000 0.000 0.226 122 R C 2.396 178.655 176.300 -0.069 0.000 1.135 122 R CA 1.177 57.244 56.100 -0.054 0.000 0.959 122 R CB -0.115 30.198 30.300 0.023 0.000 0.854 122 R HN 0.138 nan 8.270 nan 0.000 0.431 123 V N 0.563 120.462 119.914 -0.026 0.000 2.237 123 V HA -0.076 4.044 4.120 0.000 0.000 0.245 123 V C 1.590 177.670 176.094 -0.024 0.000 1.046 123 V CA 1.741 64.031 62.300 -0.017 0.000 1.007 123 V CB -1.169 30.657 31.823 0.005 0.000 0.638 123 V HN 0.832 nan 8.190 nan 0.000 0.445 124 G N 0.857 109.645 108.800 -0.020 0.000 2.598 124 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 124 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 124 G C -0.279 174.638 174.900 0.028 0.000 1.302 124 G CA 0.352 45.439 45.100 -0.021 0.000 0.903 124 G HN 0.958 nan 8.290 nan 0.000 0.575 125 K N -1.048 119.356 120.400 0.007 0.000 2.607 125 K HA 0.671 4.991 4.320 0.000 0.000 0.287 125 K C -2.991 173.520 176.600 -0.147 0.000 0.996 125 K CA -1.263 55.035 56.287 0.019 0.000 0.876 125 K CB 1.622 34.195 32.500 0.122 0.000 1.496 125 K HN 0.662 nan 8.250 nan 0.000 0.415 126 P HA 0.097 nan 4.420 nan 0.000 0.274 126 P C -0.030 176.945 177.300 -0.542 0.000 1.256 126 P CA -0.288 62.455 63.100 -0.595 0.000 0.795 126 P CB 0.760 31.855 31.700 -1.009 0.000 1.038 127 Q N -0.417 119.172 119.800 -0.352 0.000 2.170 127 Q HA -0.055 4.285 4.340 0.000 0.000 0.203 127 Q C 0.042 176.005 176.000 -0.062 0.000 0.976 127 Q CA 0.610 56.319 55.803 -0.156 0.000 0.858 127 Q CB -0.457 28.233 28.738 -0.081 0.000 0.907 127 Q HN 0.438 nan 8.270 nan 0.000 0.433 128 F N 1.050 120.912 119.950 -0.146 0.000 2.969 128 F HA -0.227 4.300 4.527 0.000 0.000 0.273 128 F C -0.317 175.539 175.800 0.094 0.000 0.986 128 F CA -0.423 57.448 58.000 -0.215 0.000 0.926 128 F CB -1.302 37.415 39.000 -0.472 0.000 0.887 128 F HN 0.157 nan 8.300 nan 0.000 0.816 129 N N 0.958 119.850 118.700 0.320 0.000 2.492 129 N HA 0.329 5.069 4.740 0.000 0.000 0.289 129 N C 0.258 176.038 175.510 0.451 0.000 1.133 129 N CA -0.814 52.393 53.050 0.261 0.000 0.961 129 N CB 0.996 39.445 38.487 -0.064 0.000 1.186 129 N HN 0.302 nan 8.380 nan 0.000 0.493 130 R N 0.979 121.646 120.500 0.278 0.000 2.638 130 R HA -0.107 4.233 4.340 0.000 0.000 0.268 130 R C 0.306 176.737 176.300 0.219 0.000 1.006 130 R CA 0.016 56.179 56.100 0.106 0.000 1.088 130 R CB 0.359 30.660 30.300 0.003 0.000 0.950 130 R HN 0.568 nan 8.270 nan 0.000 0.419 131 Q N 3.302 123.130 119.800 0.048 0.000 2.263 131 Q HA -0.066 4.274 4.340 0.000 0.000 0.289 131 Q C -0.754 175.283 176.000 0.062 0.000 1.061 131 Q CA 0.134 55.991 55.803 0.090 0.000 0.927 131 Q CB 0.680 29.424 28.738 0.011 0.000 1.154 131 Q HN 0.704 nan 8.270 nan 0.000 0.378 132 D N 0.797 121.237 120.400 0.066 0.000 3.076 132 D HA -0.253 4.387 4.640 0.000 0.000 0.218 132 D C 0.843 177.012 176.300 -0.218 0.000 1.156 132 D CA 1.519 55.420 54.000 -0.166 0.000 0.921 132 D CB -1.477 39.231 40.800 -0.152 0.000 1.113 132 D HN 0.978 nan 8.370 nan 0.000 0.418 133 H N 0.020 119.115 119.070 0.042 0.000 2.421 133 H HA -0.151 4.405 4.556 0.000 0.000 0.298 133 H C 1.797 177.140 175.328 0.026 0.000 1.087 133 H CA 1.927 57.993 56.048 0.031 0.000 1.330 133 H CB -0.659 29.149 29.762 0.076 0.000 1.388 133 H HN 0.642 nan 8.280 nan 0.000 0.526 134 H N 0.315 118.926 119.070 -0.765 0.000 2.546 134 H HA 0.184 4.740 4.556 0.000 0.000 0.277 134 H C 1.665 176.886 175.328 -0.178 0.000 1.004 134 H CA 0.526 56.318 56.048 -0.427 0.000 1.231 134 H CB 0.052 29.531 29.762 -0.471 0.000 1.382 134 H HN 0.265 nan 8.280 nan 0.000 0.580 135 K N -0.545 119.496 120.400 -0.597 0.000 2.352 135 K HA 0.122 4.442 4.320 0.000 0.000 0.194 135 K C -0.064 176.425 176.600 -0.185 0.000 1.038 135 K CA 0.180 56.234 56.287 -0.389 0.000 1.023 135 K CB 0.596 32.828 32.500 -0.446 0.000 0.840 135 K HN -0.022 nan 8.250 nan 0.000 0.519 136 K N 0.743 121.059 120.400 -0.140 0.000 2.565 136 K HA 0.194 4.514 4.320 0.000 0.000 0.249 136 K C -0.155 176.430 176.600 -0.026 0.000 0.958 136 K CA -0.224 56.021 56.287 -0.070 0.000 0.806 136 K CB 1.254 33.714 32.500 -0.068 0.000 1.194 136 K HN -0.250 nan 8.250 nan 0.000 0.434 137 K N 1.721 122.114 120.400 -0.011 0.000 2.103 137 K HA -0.210 4.110 4.320 0.000 0.000 0.207 137 K C 1.407 178.015 176.600 0.014 0.000 1.048 137 K CA 1.823 58.116 56.287 0.011 0.000 0.930 137 K CB 0.042 32.547 32.500 0.008 0.000 0.716 137 K HN 0.551 nan 8.250 nan 0.000 0.444 138 R N 0.556 121.057 120.500 0.002 0.000 2.237 138 R HA -0.023 4.317 4.340 0.000 0.000 0.219 138 R C 0.235 176.539 176.300 0.006 0.000 1.080 138 R CA 0.626 56.727 56.100 0.001 0.000 0.995 138 R CB -0.226 30.070 30.300 -0.007 0.000 0.875 138 R HN -0.137 nan 8.270 nan 0.000 0.462 139 V N 3.207 123.128 119.914 0.011 0.000 2.348 139 V HA 0.133 4.253 4.120 0.000 0.000 0.270 139 V C 0.392 176.529 176.094 0.071 0.000 1.037 139 V CA -0.574 61.741 62.300 0.025 0.000 0.872 139 V CB 1.042 32.872 31.823 0.012 0.000 1.002 139 V HN 0.437 nan 8.190 nan 0.000 0.464 140 S N 2.990 118.720 115.700 0.051 0.000 2.632 140 S HA 0.115 4.585 4.470 0.000 0.000 0.267 140 S C 1.438 176.063 174.600 0.040 0.000 1.276 140 S CA 0.409 58.639 58.200 0.051 0.000 0.998 140 S CB 1.354 64.566 63.200 0.020 0.000 0.953 140 S HN 0.709 nan 8.310 nan 0.000 0.547 141 T N 1.026 115.549 114.554 -0.051 0.000 2.833 141 T HA -0.065 4.285 4.350 0.000 0.000 0.269 141 T C 1.086 175.744 174.700 -0.069 0.000 1.054 141 T CA 1.412 63.372 62.100 -0.234 0.000 1.135 141 T CB -0.826 67.861 68.868 -0.302 0.000 0.869 141 T HN 0.818 nan 8.240 nan 0.000 0.466 142 S N 1.693 117.390 115.700 -0.005 0.000 2.702 142 S HA -0.058 4.412 4.470 0.000 0.000 0.314 142 S C -0.104 174.552 174.600 0.093 0.000 1.244 142 S CA -0.567 57.664 58.200 0.052 0.000 1.058 142 S CB -0.344 62.875 63.200 0.032 0.000 0.783 142 S HN 0.510 nan 8.310 nan 0.000 0.503 143 W N 7.030 128.322 121.300 -0.013 0.000 2.264 143 W HA 0.209 4.869 4.660 0.000 0.000 0.331 143 W C -0.262 176.255 176.519 -0.004 0.000 1.364 143 W CA -0.326 57.019 57.345 -0.000 0.000 1.253 143 W CB 0.316 29.768 29.460 -0.013 0.000 1.215 143 W HN 0.609 nan 8.180 nan 0.000 0.561 144 R N 5.249 125.186 120.500 -0.937 0.000 2.621 144 R HA 0.158 4.498 4.340 0.000 0.000 0.284 144 R C -0.488 175.148 176.300 -1.107 0.000 0.998 144 R CA -1.109 54.559 56.100 -0.720 0.000 0.895 144 R CB 2.181 32.261 30.300 -0.367 0.000 1.195 144 R HN 0.537 nan 8.270 nan 0.000 0.450 145 K N 4.171 124.207 120.400 -0.608 0.000 2.451 145 K HA 0.094 4.414 4.320 0.000 0.000 0.280 145 K C -1.870 174.560 176.600 -0.284 0.000 1.020 145 K CA -0.925 55.165 56.287 -0.328 0.000 1.008 145 K CB 0.483 32.965 32.500 -0.030 0.000 0.917 145 K HN 0.212 nan 8.250 nan 0.000 0.478 146 P HA 0.054 nan 4.420 nan 0.000 0.275 146 P C -0.565 176.701 177.300 -0.056 0.000 1.276 146 P CA -0.090 62.932 63.100 -0.130 0.000 0.782 146 P CB 0.876 32.542 31.700 -0.056 0.000 0.851 147 R N 2.162 122.625 120.500 -0.062 0.000 2.265 147 R HA 0.108 4.448 4.340 0.000 0.000 0.194 147 R C 1.347 177.635 176.300 -0.021 0.000 0.931 147 R CA 0.086 56.165 56.100 -0.035 0.000 1.032 147 R CB -0.239 30.035 30.300 -0.042 0.000 0.980 147 R HN 0.497 nan 8.270 nan 0.000 0.497 148 G N 1.949 110.735 108.800 -0.025 0.000 2.305 148 G HA2 -0.089 3.871 3.960 0.000 0.000 0.243 148 G HA3 -0.089 3.871 3.960 0.000 0.000 0.243 148 G C 0.804 175.701 174.900 -0.004 0.000 1.288 148 G CA -0.284 44.807 45.100 -0.015 0.000 0.901 148 G HN 0.126 nan 8.290 nan 0.000 0.516 149 Q N 1.630 121.429 119.800 -0.002 0.000 2.135 149 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 149 Q C 2.335 178.339 176.000 0.006 0.000 0.981 149 Q CA 1.217 57.022 55.803 0.003 0.000 0.856 149 Q CB -0.076 28.664 28.738 0.002 0.000 0.902 149 Q HN 0.719 nan 8.270 nan 0.000 0.425 150 L N 0.381 121.606 121.223 0.004 0.000 2.607 150 L HA 0.161 4.501 4.340 0.000 0.000 0.228 150 L C 0.929 177.804 176.870 0.008 0.000 1.123 150 L CA -0.391 54.452 54.840 0.006 0.000 0.890 150 L CB 0.289 42.349 42.059 0.003 0.000 1.103 150 L HN -0.095 nan 8.230 nan 0.000 0.468 151 S N 0.865 116.570 115.700 0.007 0.000 2.575 151 S HA -0.040 4.430 4.470 0.000 0.000 0.295 151 S C 1.470 176.084 174.600 0.024 0.000 1.267 151 S CA -0.279 57.927 58.200 0.010 0.000 1.074 151 S CB 0.448 63.651 63.200 0.005 0.000 0.829 151 S HN 0.173 nan 8.310 nan 0.000 0.497 152 K N 4.255 124.670 120.400 0.026 0.000 2.097 152 K HA -0.132 4.188 4.320 0.000 0.000 0.205 152 K C 2.081 178.712 176.600 0.052 0.000 1.050 152 K CA 1.402 57.710 56.287 0.035 0.000 0.938 152 K CB -0.508 32.011 32.500 0.033 0.000 0.718 152 K HN 0.833 nan 8.250 nan 0.000 0.442 153 Q N 1.088 120.926 119.800 0.062 0.000 2.079 153 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 153 Q C 2.293 178.355 176.000 0.104 0.000 0.974 153 Q CA 1.096 56.957 55.803 0.095 0.000 0.840 153 Q CB 0.046 28.854 28.738 0.117 0.000 0.898 153 Q HN 0.154 nan 8.270 nan 0.000 0.430 154 R N 0.253 120.800 120.500 0.078 0.000 2.127 154 R HA -0.121 4.219 4.340 0.000 0.000 0.238 154 R C 1.653 177.996 176.300 0.072 0.000 1.134 154 R CA 1.372 57.519 56.100 0.077 0.000 0.975 154 R CB 0.050 30.377 30.300 0.045 0.000 0.865 154 R HN 0.214 nan 8.270 nan 0.000 0.447 155 R N -1.016 119.520 120.500 0.060 0.000 2.310 155 R HA 0.076 4.416 4.340 0.000 0.000 0.202 155 R C 0.788 177.123 176.300 0.059 0.000 0.933 155 R CA 0.550 56.681 56.100 0.052 0.000 1.054 155 R CB 0.419 30.742 30.300 0.039 0.000 0.985 155 R HN 0.445 nan 8.270 nan 0.000 0.489 156 G N 1.697 110.542 108.800 0.075 0.000 2.182 156 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 156 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 156 G C 0.056 174.994 174.900 0.063 0.000 1.042 156 G CA -0.320 44.827 45.100 0.079 0.000 0.775 156 G HN 0.247 nan 8.290 nan 0.000 0.501 157 I N 0.626 121.230 120.570 0.057 0.000 2.471 157 I HA 0.131 4.301 4.170 0.000 0.000 0.286 157 I C 1.208 177.352 176.117 0.045 0.000 1.079 157 I CA -0.278 61.048 61.300 0.045 0.000 1.398 157 I CB 0.922 38.945 38.000 0.038 0.000 1.403 157 I HN 0.153 nan 8.210 nan 0.000 0.530 158 K N 5.514 125.937 120.400 0.037 0.000 2.472 158 K HA 0.110 4.430 4.320 0.000 0.000 0.280 158 K C 0.954 177.570 176.600 0.026 0.000 1.028 158 K CA 1.097 57.403 56.287 0.032 0.000 1.045 158 K CB 0.195 32.710 32.500 0.025 0.000 0.902 158 K HN 0.949 nan 8.250 nan 0.000 0.478 159 G N 4.145 112.959 108.800 0.024 0.000 2.307 159 G HA2 -0.181 3.779 3.960 0.000 0.000 0.210 159 G HA3 -0.181 3.779 3.960 0.000 0.000 0.210 159 G C 0.578 175.491 174.900 0.022 0.000 1.005 159 G CA -0.251 44.858 45.100 0.015 0.000 0.634 159 G HN 0.580 nan 8.290 nan 0.000 0.496 160 K N 1.733 122.157 120.400 0.041 0.000 2.505 160 K HA 0.438 4.758 4.320 0.000 0.000 0.192 160 K C 1.225 177.872 176.600 0.079 0.000 1.025 160 K CA 0.941 57.264 56.287 0.059 0.000 1.086 160 K CB -0.317 32.223 32.500 0.066 0.000 0.840 160 K HN 1.798 nan 8.250 nan 0.000 0.514 161 G N 1.610 110.444 108.800 0.055 0.000 2.692 161 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 161 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 161 G C -1.150 173.795 174.900 0.075 0.000 1.243 161 G CA -0.913 44.217 45.100 0.051 0.000 0.782 161 G HN 0.130 nan 8.290 nan 0.000 0.625 162 D N 0.505 120.894 120.400 -0.017 0.000 2.382 162 D HA 0.461 5.101 4.640 0.000 0.000 0.245 162 D C 0.635 177.022 176.300 0.145 0.000 1.120 162 D CA 0.642 54.643 54.000 0.001 0.000 0.890 162 D CB 1.287 41.929 40.800 -0.263 0.000 1.201 162 D HN 0.340 nan 8.370 nan 0.000 0.433 163 T N 1.086 115.773 114.554 0.223 0.000 2.837 163 T HA 0.202 4.552 4.350 0.000 0.000 0.285 163 T C 0.209 174.915 174.700 0.010 0.000 0.984 163 T CA -0.602 61.641 62.100 0.238 0.000 1.049 163 T CB 1.142 70.176 68.868 0.276 0.000 0.947 163 T HN -0.010 nan 8.240 nan 0.000 0.472 164 V N 5.594 125.226 119.914 -0.470 0.000 2.509 164 V HA 0.128 4.248 4.120 0.000 0.000 0.297 164 V C 0.470 176.422 176.094 -0.236 0.000 1.014 164 V CA 0.750 62.550 62.300 -0.833 0.000 1.127 164 V CB -0.167 30.968 31.823 -1.145 0.000 0.925 164 V HN 0.835 nan 8.190 nan 0.000 0.480 165 E N 2.820 122.983 120.200 -0.062 0.000 2.408 165 E HA 0.576 4.926 4.350 0.000 0.000 0.275 165 E C 0.627 177.296 176.600 0.115 0.000 0.935 165 E CA -0.422 56.045 56.400 0.113 0.000 0.775 165 E CB 1.975 31.827 29.700 0.255 0.000 1.277 165 E HN 0.504 nan 8.360 nan 0.000 0.455 166 A N 1.378 124.231 122.820 0.054 0.000 2.019 166 A HA -0.093 4.227 4.320 0.000 0.000 0.219 166 A C 1.900 179.506 177.584 0.037 0.000 1.164 166 A CA 1.839 53.895 52.037 0.031 0.000 0.644 166 A CB -0.895 18.111 19.000 0.011 0.000 0.805 166 A HN 0.718 nan 8.150 nan 0.000 0.449 167 G N -1.917 106.891 108.800 0.014 0.000 2.527 167 G HA2 -0.116 3.844 3.960 0.000 0.000 0.219 167 G HA3 -0.116 3.844 3.960 0.000 0.000 0.219 167 G C 0.977 175.771 174.900 -0.176 0.000 1.117 167 G CA 0.703 45.742 45.100 -0.102 0.000 0.759 167 G HN 0.498 nan 8.290 nan 0.000 0.556 168 F N 0.481 120.432 119.950 0.002 0.000 2.765 168 F HA 0.329 4.856 4.527 0.000 0.000 0.302 168 F C 1.481 177.287 175.800 0.010 0.000 1.111 168 F CA -0.447 57.574 58.000 0.034 0.000 1.359 168 F CB 0.316 39.376 39.000 0.100 0.000 1.097 168 F HN -0.179 nan 8.300 nan 0.000 0.577 169 R N 1.034 121.605 120.500 0.119 0.000 2.734 169 R HA 0.115 4.455 4.340 0.000 0.000 0.266 169 R C 0.676 177.010 176.300 0.055 0.000 1.044 169 R CA 0.094 56.234 56.100 0.065 0.000 1.128 169 R CB 0.446 30.763 30.300 0.028 0.000 1.010 169 R HN 0.168 nan 8.270 nan 0.000 0.461 170 S N 1.744 117.472 115.700 0.047 0.000 2.652 170 S HA 0.450 4.920 4.470 0.000 0.000 0.270 170 S C -2.377 172.237 174.600 0.025 0.000 1.243 170 S CA -1.416 56.808 58.200 0.040 0.000 0.999 170 S CB 0.939 64.164 63.200 0.042 0.000 0.973 170 S HN 0.273 nan 8.310 nan 0.000 0.544 171 P HA 0.185 nan 4.420 nan 0.000 0.264 171 P C 0.761 178.070 177.300 0.015 0.000 1.193 171 P CA -0.038 63.071 63.100 0.014 0.000 0.763 171 P CB 0.152 31.860 31.700 0.013 0.000 0.810 172 T N 2.744 117.304 114.554 0.011 0.000 2.624 172 T HA -0.289 4.061 4.350 0.000 0.000 0.268 172 T C 1.792 176.500 174.700 0.014 0.000 1.041 172 T CA 2.237 64.344 62.100 0.012 0.000 1.159 172 T CB -0.720 68.153 68.868 0.008 0.000 0.863 172 T HN 0.504 nan 8.240 nan 0.000 0.434 173 A N -0.181 122.646 122.820 0.012 0.000 1.997 173 A HA -0.058 4.262 4.320 0.000 0.000 0.221 173 A C 2.355 179.948 177.584 0.015 0.000 1.172 173 A CA 1.851 53.895 52.037 0.011 0.000 0.645 173 A CB -0.555 18.449 19.000 0.007 0.000 0.813 173 A HN 0.431 nan 8.150 nan 0.000 0.454 174 V N -1.418 118.507 119.914 0.019 0.000 3.502 174 V HA 0.211 4.331 4.120 0.000 0.000 0.288 174 V C 0.845 176.958 176.094 0.032 0.000 1.461 174 V CA -0.208 62.106 62.300 0.024 0.000 1.029 174 V CB -0.370 31.466 31.823 0.021 0.000 0.843 174 V HN 0.562 nan 8.190 nan 0.000 0.438 175 R N 0.517 121.034 120.500 0.029 0.000 2.504 175 R HA 0.285 4.625 4.340 0.000 0.000 0.291 175 R C 1.302 177.623 176.300 0.036 0.000 0.974 175 R CA 1.438 57.556 56.100 0.031 0.000 1.077 175 R CB 0.053 30.368 30.300 0.025 0.000 0.926 175 R HN 0.577 nan 8.270 nan 0.000 0.407 176 G N 3.218 112.041 108.800 0.040 0.000 2.241 176 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 176 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 176 G C -0.078 174.863 174.900 0.068 0.000 0.998 176 G CA 0.086 45.215 45.100 0.047 0.000 0.621 176 G HN 0.580 nan 8.290 nan 0.000 0.519 177 K N 1.173 121.616 120.400 0.072 0.000 2.382 177 K HA 0.216 4.536 4.320 0.000 0.000 0.275 177 K C 0.649 177.329 176.600 0.133 0.000 1.009 177 K CA -0.506 55.844 56.287 0.106 0.000 0.970 177 K CB 0.378 32.927 32.500 0.081 0.000 0.934 177 K HN 0.431 nan 8.250 nan 0.000 0.479 178 H N 4.364 123.480 119.070 0.076 0.000 2.757 178 H HA 0.008 4.564 4.556 0.000 0.000 0.370 178 H C -1.608 173.758 175.328 0.062 0.000 1.172 178 H CA -1.265 54.831 56.048 0.079 0.000 1.426 178 H CB 1.129 30.963 29.762 0.120 0.000 1.438 178 H HN 0.426 nan 8.280 nan 0.000 0.612 179 P HA -0.179 nan 4.420 nan 0.000 0.219 179 P C 1.396 178.752 177.300 0.093 0.000 1.146 179 P CA 1.735 64.816 63.100 -0.031 0.000 0.808 179 P CB 0.060 31.686 31.700 -0.122 0.000 0.779 180 S N -1.132 114.777 115.700 0.350 0.000 2.419 180 S HA 0.042 4.512 4.470 0.000 0.000 0.233 180 S C 1.865 176.477 174.600 0.019 0.000 1.016 180 S CA 1.448 59.779 58.200 0.219 0.000 0.974 180 S CB -1.263 62.141 63.200 0.340 0.000 0.786 180 S HN 0.344 nan 8.310 nan 0.000 0.492 181 G N -0.226 108.612 108.800 0.064 0.000 2.253 181 G HA2 -0.159 3.801 3.960 0.000 0.000 0.209 181 G HA3 -0.159 3.801 3.960 0.000 0.000 0.209 181 G C 0.034 174.909 174.900 -0.041 0.000 0.997 181 G CA -0.258 44.812 45.100 -0.049 0.000 0.640 181 G HN 0.484 nan 8.290 nan 0.000 0.496 182 F N 1.847 121.823 119.950 0.042 0.000 2.490 182 F HA 0.467 4.994 4.527 0.000 0.000 0.336 182 F C 0.967 176.785 175.800 0.029 0.000 1.178 182 F CA -0.091 57.910 58.000 0.002 0.000 1.301 182 F CB 0.600 39.554 39.000 -0.077 0.000 1.175 182 F HN -0.088 nan 8.300 nan 0.000 0.593 183 E N 2.111 122.484 120.200 0.289 0.000 2.175 183 E HA 0.166 4.516 4.350 0.000 0.000 0.278 183 E C -0.614 176.047 176.600 0.101 0.000 0.969 183 E CA -0.442 56.052 56.400 0.156 0.000 0.796 183 E CB 1.357 31.124 29.700 0.112 0.000 1.104 183 E HN 0.547 nan 8.360 nan 0.000 0.395 184 E N 1.130 121.376 120.200 0.076 0.000 2.343 184 E HA 0.350 4.700 4.350 0.000 0.000 0.269 184 E C -0.558 176.046 176.600 0.006 0.000 1.047 184 E CA -0.519 55.895 56.400 0.023 0.000 0.874 184 E CB 1.659 31.389 29.700 0.049 0.000 1.033 184 E HN 0.093 nan 8.360 nan 0.000 0.409 185 V N 2.782 122.679 119.914 -0.028 0.000 2.524 185 V HA 0.248 4.368 4.120 0.000 0.000 0.297 185 V C -0.154 175.914 176.094 -0.043 0.000 1.035 185 V CA -0.780 61.506 62.300 -0.023 0.000 0.867 185 V CB 1.677 33.482 31.823 -0.030 0.000 1.004 185 V HN 0.565 nan 8.190 nan 0.000 0.426 186 R N 2.859 123.340 120.500 -0.031 0.000 2.248 186 R HA 0.588 4.928 4.340 0.000 0.000 0.328 186 R C -0.851 175.385 176.300 -0.108 0.000 1.067 186 R CA -0.083 55.969 56.100 -0.080 0.000 0.924 186 R CB 1.287 31.559 30.300 -0.047 0.000 1.013 186 R HN 0.567 nan 8.270 nan 0.000 0.454 187 V N 5.639 125.443 119.914 -0.184 0.000 2.459 187 V HA 0.279 4.399 4.120 0.000 0.000 0.295 187 V C -0.028 175.901 176.094 -0.275 0.000 1.029 187 V CA -0.250 61.965 62.300 -0.143 0.000 0.874 187 V CB 1.633 33.407 31.823 -0.082 0.000 0.985 187 V HN 0.948 nan 8.190 nan 0.000 0.438 188 H N 5.838 124.902 119.070 -0.010 0.000 2.855 188 H HA 0.284 4.840 4.556 0.000 0.000 0.259 188 H C 0.401 175.724 175.328 -0.008 0.000 0.972 188 H CA 0.542 56.585 56.048 -0.007 0.000 1.213 188 H CB 0.776 30.536 29.762 -0.004 0.000 1.451 188 H HN 0.832 nan 8.280 nan 0.000 0.484 189 N N -0.924 117.833 118.700 0.095 0.000 3.039 189 N HA 0.068 4.808 4.740 0.000 0.000 0.257 189 N C 0.432 175.955 175.510 0.022 0.000 1.497 189 N CA -0.513 52.567 53.050 0.049 0.000 0.861 189 N CB 1.895 40.412 38.487 0.050 0.000 1.479 189 N HN -0.280 nan 8.380 nan 0.000 0.547 190 V N 0.571 120.491 119.914 0.011 0.000 2.343 190 V HA -0.211 3.909 4.120 0.000 0.000 0.247 190 V C 1.524 177.619 176.094 0.002 0.000 1.051 190 V CA 1.829 64.129 62.300 0.001 0.000 1.036 190 V CB -0.742 31.080 31.823 -0.002 0.000 0.654 190 V HN 0.663 nan 8.190 nan 0.000 0.451 191 D N -0.019 120.386 120.400 0.009 0.000 2.263 191 D HA -0.152 4.488 4.640 0.000 0.000 0.208 191 D C 1.740 178.046 176.300 0.011 0.000 0.971 191 D CA 1.062 55.067 54.000 0.008 0.000 0.867 191 D CB -0.231 40.575 40.800 0.009 0.000 0.929 191 D HN 0.444 nan 8.370 nan 0.000 0.492 192 D N 0.221 120.632 120.400 0.019 0.000 2.264 192 D HA -0.039 4.601 4.640 0.000 0.000 0.208 192 D C 2.107 178.409 176.300 0.002 0.000 0.966 192 D CA 0.151 54.164 54.000 0.022 0.000 0.864 192 D CB 0.051 40.878 40.800 0.046 0.000 0.933 192 D HN 0.294 nan 8.370 nan 0.000 0.499 193 L N 0.472 121.691 121.223 -0.008 0.000 2.465 193 L HA 0.012 4.352 4.340 0.000 0.000 0.224 193 L C 1.104 177.964 176.870 -0.016 0.000 1.145 193 L CA 0.256 55.084 54.840 -0.021 0.000 0.834 193 L CB -0.144 41.899 42.059 -0.026 0.000 0.944 193 L HN -0.098 nan 8.230 nan 0.000 0.451 194 E N 0.098 120.294 120.200 -0.007 0.000 2.290 194 E HA 0.268 4.618 4.350 0.000 0.000 0.277 194 E C 0.977 177.575 176.600 -0.003 0.000 1.035 194 E CA 0.660 57.057 56.400 -0.005 0.000 0.873 194 E CB 0.556 30.255 29.700 -0.001 0.000 1.029 194 E HN 0.251 nan 8.360 nan 0.000 0.419 195 G N 2.872 111.670 108.800 -0.003 0.000 2.234 195 G HA2 -0.263 3.697 3.960 0.000 0.000 0.235 195 G HA3 -0.263 3.697 3.960 0.000 0.000 0.235 195 G C 0.171 175.071 174.900 -0.001 0.000 0.997 195 G CA 0.007 45.107 45.100 0.000 0.000 0.623 195 G HN 0.533 nan 8.290 nan 0.000 0.514 196 V N 2.129 122.038 119.914 -0.008 0.000 2.521 196 V HA 0.399 4.519 4.120 0.000 0.000 0.286 196 V C 0.348 176.436 176.094 -0.011 0.000 1.034 196 V CA 0.234 62.525 62.300 -0.014 0.000 1.045 196 V CB 1.593 33.395 31.823 -0.034 0.000 0.974 196 V HN 0.387 nan 8.190 nan 0.000 0.480 197 D N 4.227 124.629 120.400 0.003 0.000 2.380 197 D HA 0.262 4.902 4.640 0.000 0.000 0.230 197 D C 1.207 177.523 176.300 0.026 0.000 1.154 197 D CA -0.007 54.004 54.000 0.019 0.000 0.859 197 D CB 1.503 42.324 40.800 0.034 0.000 1.045 197 D HN 0.586 nan 8.370 nan 0.000 0.495 198 G N 3.264 112.071 108.800 0.012 0.000 2.653 198 G HA2 -0.203 3.757 3.960 0.000 0.000 0.212 198 G HA3 -0.203 3.757 3.960 0.000 0.000 0.212 198 G C 0.998 175.975 174.900 0.128 0.000 1.138 198 G CA 0.156 45.261 45.100 0.009 0.000 0.782 198 G HN 0.447 nan 8.290 nan 0.000 0.535 199 D N -0.530 119.956 120.400 0.143 0.000 2.262 199 D HA 0.032 4.672 4.640 0.000 0.000 0.212 199 D C 2.386 178.833 176.300 0.246 0.000 0.964 199 D CA 0.914 55.016 54.000 0.171 0.000 0.875 199 D CB 0.158 41.006 40.800 0.079 0.000 0.996 199 D HN 0.166 nan 8.370 nan 0.000 0.497 200 T N 0.277 114.968 114.554 0.228 0.000 3.042 200 T HA 0.120 4.470 4.350 0.000 0.000 0.245 200 T C 0.425 175.362 174.700 0.395 0.000 1.029 200 T CA 0.220 62.451 62.100 0.220 0.000 1.120 200 T CB 0.794 69.727 68.868 0.108 0.000 0.917 200 T HN 0.043 nan 8.240 nan 0.000 0.467 201 E N 0.585 120.934 120.200 0.247 0.000 2.207 201 E HA 0.710 5.061 4.350 0.000 0.000 0.270 201 E C -0.960 175.451 176.600 -0.315 0.000 0.927 201 E CA -0.779 55.670 56.400 0.082 0.000 0.799 201 E CB 2.088 31.798 29.700 0.016 0.000 1.172 201 E HN 0.269 nan 8.360 nan 0.000 0.404 202 A N 1.855 124.377 122.820 -0.497 0.000 2.330 202 A HA 0.661 4.981 4.320 0.000 0.000 0.329 202 A C -0.901 176.482 177.584 -0.335 0.000 1.135 202 A CA -0.657 50.950 52.037 -0.716 0.000 0.817 202 A CB 1.524 19.930 19.000 -0.989 0.000 1.269 202 A HN 0.396 nan 8.150 nan 0.000 0.469 203 V N 0.864 120.608 119.914 -0.283 0.000 2.581 203 V HA 0.619 4.739 4.120 0.000 0.000 0.303 203 V C -0.053 175.955 176.094 -0.144 0.000 1.041 203 V CA -0.633 61.563 62.300 -0.174 0.000 0.907 203 V CB 1.704 33.442 31.823 -0.142 0.000 0.994 203 V HN 0.898 nan 8.190 nan 0.000 0.442 204 R N 5.222 125.656 120.500 -0.110 0.000 2.371 204 R HA 0.528 4.868 4.340 0.000 0.000 0.312 204 R C -0.940 175.294 176.300 -0.110 0.000 0.980 204 R CA -0.540 55.507 56.100 -0.088 0.000 0.867 204 R CB 0.888 31.155 30.300 -0.055 0.000 1.163 204 R HN 0.699 nan 8.270 nan 0.000 0.492 205 I N 4.146 124.656 120.570 -0.100 0.000 2.517 205 I HA 0.110 4.280 4.170 0.000 0.000 0.285 205 I C 0.918 176.957 176.117 -0.129 0.000 1.106 205 I CA -0.112 61.117 61.300 -0.118 0.000 1.402 205 I CB 1.175 39.130 38.000 -0.075 0.000 1.399 205 I HN 0.705 nan 8.210 nan 0.000 0.535 206 A N 4.969 127.653 122.820 -0.227 0.000 2.587 206 A HA 0.003 4.323 4.320 0.000 0.000 0.235 206 A C 1.575 179.123 177.584 -0.061 0.000 1.044 206 A CA 0.517 52.446 52.037 -0.181 0.000 0.754 206 A CB 0.164 18.989 19.000 -0.291 0.000 0.968 206 A HN 0.957 nan 8.150 nan 0.000 0.509 207 S N 2.151 117.837 115.700 -0.023 0.000 2.400 207 S HA -0.220 4.250 4.470 0.000 0.000 0.232 207 S C 1.564 176.172 174.600 0.013 0.000 1.025 207 S CA 1.690 59.890 58.200 0.000 0.000 0.993 207 S CB -0.319 62.887 63.200 0.010 0.000 0.808 207 S HN 0.761 nan 8.310 nan 0.000 0.478 208 K N 0.773 121.190 120.400 0.028 0.000 2.211 208 K HA 0.088 4.408 4.320 0.000 0.000 0.203 208 K C 0.107 176.730 176.600 0.038 0.000 1.050 208 K CA 0.553 56.865 56.287 0.042 0.000 0.945 208 K CB -0.367 32.174 32.500 0.068 0.000 0.732 208 K HN 0.282 nan 8.250 nan 0.000 0.451 209 V N 2.030 121.964 119.914 0.033 0.000 2.540 209 V HA 0.004 4.124 4.120 0.000 0.000 0.297 209 V C 1.008 177.112 176.094 0.016 0.000 1.024 209 V CA -0.084 62.232 62.300 0.027 0.000 1.105 209 V CB 0.600 32.429 31.823 0.010 0.000 0.938 209 V HN 0.278 nan 8.190 nan 0.000 0.482 210 G N 3.111 111.921 108.800 0.017 0.000 2.580 210 G HA2 0.459 4.419 3.960 0.000 0.000 0.278 210 G HA3 0.459 4.419 3.960 0.000 0.000 0.278 210 G C 1.076 175.982 174.900 0.009 0.000 1.212 210 G CA -0.053 45.055 45.100 0.013 0.000 0.939 210 G HN 0.982 nan 8.290 nan 0.000 0.513 211 A N 0.003 122.828 122.820 0.009 0.000 1.903 211 A HA -0.176 4.144 4.320 0.000 0.000 0.219 211 A C 2.355 179.942 177.584 0.004 0.000 1.191 211 A CA 2.172 54.213 52.037 0.007 0.000 0.638 211 A CB -0.572 18.434 19.000 0.009 0.000 0.823 211 A HN 0.689 nan 8.150 nan 0.000 0.451 212 R N -0.401 120.102 120.500 0.005 0.000 2.080 212 R HA -0.182 4.158 4.340 0.000 0.000 0.236 212 R C 2.327 178.628 176.300 0.001 0.000 1.137 212 R CA 2.104 58.206 56.100 0.003 0.000 0.943 212 R CB -0.304 29.998 30.300 0.004 0.000 0.846 212 R HN 0.533 nan 8.270 nan 0.000 0.431 213 K N 0.007 120.409 120.400 0.004 0.000 2.148 213 K HA -0.106 4.215 4.320 0.000 0.000 0.204 213 K C 2.233 178.832 176.600 -0.002 0.000 1.050 213 K CA 1.051 57.340 56.287 0.004 0.000 0.942 213 K CB 0.081 32.587 32.500 0.011 0.000 0.724 213 K HN 0.145 nan 8.250 nan 0.000 0.446 214 R N 0.525 121.023 120.500 -0.004 0.000 2.070 214 R HA -0.173 4.167 4.340 0.000 0.000 0.232 214 R C 2.294 178.584 176.300 -0.016 0.000 1.138 214 R CA 1.945 58.038 56.100 -0.011 0.000 0.936 214 R CB -0.304 29.991 30.300 -0.008 0.000 0.839 214 R HN 0.350 nan 8.270 nan 0.000 0.429 215 E N 0.744 120.937 120.200 -0.012 0.000 2.147 215 E HA -0.264 4.086 4.350 0.000 0.000 0.199 215 E C 1.986 178.576 176.600 -0.018 0.000 1.005 215 E CA 1.473 57.864 56.400 -0.016 0.000 0.810 215 E CB 0.091 29.784 29.700 -0.011 0.000 0.736 215 E HN 0.273 nan 8.360 nan 0.000 0.460 216 R N -0.051 120.441 120.500 -0.014 0.000 2.066 216 R HA -0.054 4.286 4.340 0.000 0.000 0.232 216 R C 2.592 178.881 176.300 -0.018 0.000 1.131 216 R CA 1.465 57.557 56.100 -0.014 0.000 0.955 216 R CB -0.289 30.006 30.300 -0.008 0.000 0.851 216 R HN 0.302 nan 8.270 nan 0.000 0.432 217 I N 0.978 121.537 120.570 -0.019 0.000 2.226 217 I HA -0.247 3.923 4.170 0.000 0.000 0.245 217 I C 2.075 178.170 176.117 -0.037 0.000 1.100 217 I CA 1.431 62.715 61.300 -0.026 0.000 1.374 217 I CB -0.307 37.677 38.000 -0.027 0.000 1.057 217 I HN 0.237 nan 8.210 nan 0.000 0.413 218 E N 0.862 121.038 120.200 -0.039 0.000 2.077 218 E HA -0.265 4.085 4.350 0.000 0.000 0.193 218 E C 2.061 178.632 176.600 -0.048 0.000 0.989 218 E CA 1.642 58.013 56.400 -0.050 0.000 0.800 218 E CB -0.078 29.591 29.700 -0.051 0.000 0.746 218 E HN 0.652 nan 8.360 nan 0.000 0.452 219 E N 0.913 121.090 120.200 -0.038 0.000 2.107 219 E HA -0.209 4.141 4.350 0.000 0.000 0.191 219 E C 1.898 178.479 176.600 -0.033 0.000 0.982 219 E CA 1.078 57.457 56.400 -0.035 0.000 0.809 219 E CB -0.097 29.587 29.700 -0.027 0.000 0.756 219 E HN 0.045 nan 8.360 nan 0.000 0.459 220 E N 0.913 121.095 120.200 -0.030 0.000 2.268 220 E HA -0.060 4.290 4.350 0.000 0.000 0.195 220 E C 1.840 178.419 176.600 -0.034 0.000 0.995 220 E CA 1.169 57.553 56.400 -0.028 0.000 0.836 220 E CB -0.121 29.565 29.700 -0.023 0.000 0.763 220 E HN 0.424 nan 8.360 nan 0.000 0.491 221 A N 0.570 123.364 122.820 -0.044 0.000 1.872 221 A HA -0.182 4.138 4.320 0.000 0.000 0.214 221 A C 2.156 179.707 177.584 -0.056 0.000 1.187 221 A CA 1.552 53.555 52.037 -0.056 0.000 0.614 221 A CB -0.591 18.366 19.000 -0.072 0.000 0.826 221 A HN 0.371 nan 8.150 nan 0.000 0.442 222 E N -0.199 119.969 120.200 -0.053 0.000 2.110 222 E HA -0.244 4.106 4.350 0.000 0.000 0.193 222 E C 1.066 177.645 176.600 -0.035 0.000 0.988 222 E CA 1.383 57.754 56.400 -0.047 0.000 0.804 222 E CB -0.140 29.532 29.700 -0.047 0.000 0.745 222 E HN 0.497 nan 8.360 nan 0.000 0.458 223 D N -0.150 120.231 120.400 -0.031 0.000 2.219 223 D HA -0.098 4.542 4.640 0.000 0.000 0.205 223 D C 1.197 177.484 176.300 -0.021 0.000 0.970 223 D CA 1.175 55.161 54.000 -0.023 0.000 0.851 223 D CB 0.011 40.799 40.800 -0.020 0.000 0.943 223 D HN 0.266 nan 8.370 nan 0.000 0.488 224 A N -0.419 122.385 122.820 -0.026 0.000 2.379 224 A HA 0.477 4.797 4.320 0.000 0.000 0.236 224 A C 1.466 179.035 177.584 -0.024 0.000 1.272 224 A CA 0.577 52.600 52.037 -0.023 0.000 0.886 224 A CB -0.175 18.810 19.000 -0.026 0.000 0.962 224 A HN 0.151 nan 8.150 nan 0.000 0.504 225 G N -0.035 108.749 108.800 -0.027 0.000 2.272 225 G HA2 -0.224 3.736 3.960 0.000 0.000 0.280 225 G HA3 -0.224 3.736 3.960 0.000 0.000 0.280 225 G C -0.140 174.736 174.900 -0.040 0.000 1.067 225 G CA 0.557 45.644 45.100 -0.023 0.000 0.902 225 G HN 0.555 nan 8.290 nan 0.000 0.500 226 I N -0.239 120.288 120.570 -0.071 0.000 2.389 226 I HA 0.389 4.559 4.170 0.000 0.000 0.288 226 I C 0.707 176.728 176.117 -0.161 0.000 0.999 226 I CA -1.068 60.155 61.300 -0.128 0.000 1.129 226 I CB 1.642 39.568 38.000 -0.123 0.000 1.288 226 I HN 0.237 nan 8.210 nan 0.000 0.444 227 R N 5.327 125.680 120.500 -0.245 0.000 2.490 227 R HA 0.474 4.814 4.340 0.000 0.000 0.280 227 R C -1.303 174.848 176.300 -0.249 0.000 1.077 227 R CA -0.274 55.686 56.100 -0.232 0.000 1.065 227 R CB 1.114 31.251 30.300 -0.273 0.000 1.003 227 R HN 0.458 nan 8.270 nan 0.000 0.470 228 V N 7.177 126.986 119.914 -0.174 0.000 2.328 228 V HA 0.105 4.225 4.120 0.000 0.000 0.278 228 V C 1.296 177.313 176.094 -0.128 0.000 1.021 228 V CA -0.444 61.766 62.300 -0.150 0.000 0.838 228 V CB 1.446 33.203 31.823 -0.110 0.000 0.999 228 V HN 0.880 nan 8.190 nan 0.000 0.447 229 L N 3.573 124.710 121.223 -0.144 0.000 2.042 229 L HA -0.101 4.239 4.340 0.000 0.000 0.210 229 L C 1.194 178.058 176.870 -0.010 0.000 1.076 229 L CA 1.245 56.026 54.840 -0.098 0.000 0.749 229 L CB -0.192 41.795 42.059 -0.120 0.000 0.893 229 L HN 0.866 nan 8.230 nan 0.000 0.432 230 N N 0.063 118.757 118.700 -0.010 0.000 2.936 230 N HA 0.276 5.016 4.740 0.000 0.000 0.243 230 N C -2.774 172.748 175.510 0.021 0.000 1.149 230 N CA -1.582 51.487 53.050 0.032 0.000 0.914 230 N CB 0.307 38.809 38.487 0.025 0.000 1.179 230 N HN 0.069 nan 8.380 nan 0.000 0.502 231 P HA 0.261 nan 4.420 nan 0.000 0.282 231 P C -0.361 176.939 177.300 -0.001 0.000 1.259 231 P CA -0.161 62.911 63.100 -0.046 0.000 0.826 231 P CB 1.221 32.826 31.700 -0.158 0.000 1.064 232 T N 1.791 116.319 114.554 -0.043 0.000 2.907 232 T HA 0.223 4.573 4.350 0.000 0.000 0.298 232 T C -0.472 174.188 174.700 -0.067 0.000 1.017 232 T CA 0.527 62.642 62.100 0.025 0.000 1.118 232 T CB -0.208 68.660 68.868 0.002 0.000 0.948 232 T HN 0.186 nan 8.240 nan 0.000 0.531 233 Y N 1.984 122.281 120.300 -0.005 0.000 2.369 233 Y HA 0.456 5.006 4.550 0.000 0.000 0.337 233 Y C 0.201 176.100 175.900 -0.002 0.000 0.961 233 Y CA -0.746 57.353 58.100 -0.003 0.000 1.186 233 Y CB 0.722 39.182 38.460 -0.000 0.000 1.139 233 Y HN 0.311 nan 8.280 nan 0.000 0.494 234 V N 3.098 123.045 119.914 0.055 0.000 2.834 234 V HA 0.318 4.438 4.120 0.000 0.000 0.313 234 V C -0.444 175.679 176.094 0.049 0.000 1.060 234 V CA -1.265 61.059 62.300 0.040 0.000 0.989 234 V CB 1.742 33.566 31.823 0.001 0.000 1.041 234 V HN 0.564 nan 8.190 nan 0.000 0.459 235 E N 2.087 122.311 120.200 0.039 0.000 1.941 235 E HA 0.441 4.791 4.350 0.000 0.000 0.275 235 E C -0.486 176.128 176.600 0.022 0.000 1.113 235 E CA -0.058 56.363 56.400 0.035 0.000 0.878 235 E CB 0.793 30.511 29.700 0.029 0.000 1.070 235 E HN 0.389 nan 8.360 nan 0.000 0.399 236 V N 0.000 119.927 119.914 0.021 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 0.012 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