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 1jj2_1_X DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.712 174.700 0.020 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.206 121.421 120.200 0.025 0.000 2.392 96 E HA 0.714 5.064 4.350 0.000 0.000 0.269 96 E C -1.163 175.468 176.600 0.051 0.000 0.924 96 E CA -1.155 55.266 56.400 0.035 0.000 0.784 96 E CB 1.491 31.211 29.700 0.033 0.000 1.292 96 E HN 0.111 nan 8.360 nan 0.000 0.447 97 L N 1.852 123.122 121.223 0.078 0.000 2.367 97 L HA 0.244 4.584 4.340 0.000 0.000 0.275 97 L C -0.075 176.886 176.870 0.152 0.000 1.129 97 L CA -0.251 54.670 54.840 0.135 0.000 0.839 97 L CB 0.704 42.873 42.059 0.183 0.000 1.133 97 L HN 0.474 nan 8.230 nan 0.000 0.453 98 Q N 2.639 122.493 119.800 0.090 0.000 2.305 98 Q HA 0.522 4.862 4.340 0.000 0.000 0.271 98 Q C -0.772 175.073 176.000 -0.259 0.000 1.046 98 Q CA -0.624 55.160 55.803 -0.031 0.000 0.798 98 Q CB 2.544 31.261 28.738 -0.035 0.000 1.286 98 Q HN 0.715 nan 8.270 nan 0.000 0.435 99 A N 2.784 125.281 122.820 -0.538 0.000 2.354 99 A HA 0.518 4.838 4.320 0.000 0.000 0.269 99 A C 0.077 177.438 177.584 -0.372 0.000 1.109 99 A CA -0.306 51.229 52.037 -0.837 0.000 0.800 99 A CB 0.485 18.866 19.000 -1.032 0.000 1.045 99 A HN 0.632 nan 8.150 nan 0.000 0.489 100 R N 0.669 120.994 120.500 -0.292 0.000 2.615 100 R HA 0.528 4.868 4.340 0.000 0.000 0.270 100 R C 0.852 177.065 176.300 -0.145 0.000 1.081 100 R CA 0.860 56.861 56.100 -0.165 0.000 1.154 100 R CB 0.568 30.797 30.300 -0.118 0.000 1.063 100 R HN 1.583 nan 8.270 nan 0.000 0.519 101 G N 0.609 109.347 108.800 -0.103 0.000 2.828 101 G HA2 -0.253 3.707 3.960 0.000 0.000 0.463 101 G HA3 -0.253 3.707 3.960 0.000 0.000 0.463 101 G C -0.305 174.547 174.900 -0.081 0.000 1.394 101 G CA -0.872 44.174 45.100 -0.089 0.000 0.862 101 G HN 0.505 nan 8.290 nan 0.000 0.540 102 L N 1.387 122.568 121.223 -0.070 0.000 2.416 102 L HA 0.180 4.520 4.340 0.000 0.000 0.243 102 L C 2.197 179.040 176.870 -0.045 0.000 1.373 102 L CA 0.233 55.044 54.840 -0.048 0.000 1.227 102 L CB -0.763 41.274 42.059 -0.037 0.000 1.428 102 L HN 0.703 nan 8.230 nan 0.000 0.425 103 T N -0.363 114.161 114.554 -0.050 0.000 2.759 103 T HA -0.137 4.213 4.350 0.000 0.000 0.269 103 T C 1.652 176.358 174.700 0.010 0.000 1.042 103 T CA 1.413 63.492 62.100 -0.034 0.000 1.140 103 T CB 0.021 68.862 68.868 -0.045 0.000 0.864 103 T HN 0.478 nan 8.240 nan 0.000 0.455 104 E N 0.883 121.093 120.200 0.017 0.000 2.435 104 E HA 0.086 4.436 4.350 0.000 0.000 0.195 104 E C 0.885 177.525 176.600 0.066 0.000 1.029 104 E CA 0.069 56.492 56.400 0.038 0.000 0.865 104 E CB -0.011 29.704 29.700 0.024 0.000 0.833 104 E HN 0.473 nan 8.360 nan 0.000 0.510 105 K N 1.577 122.026 120.400 0.081 0.000 2.527 105 K HA 0.010 4.330 4.320 0.000 0.000 0.278 105 K C -0.425 176.333 176.600 0.263 0.000 0.981 105 K CA 0.665 57.039 56.287 0.146 0.000 1.009 105 K CB 0.489 33.077 32.500 0.146 0.000 0.895 105 K HN -0.198 nan 8.250 nan 0.000 0.493 106 T N 5.695 120.339 114.554 0.149 0.000 2.908 106 T HA 0.459 4.809 4.350 0.000 0.000 0.290 106 T C -2.527 171.986 174.700 -0.311 0.000 1.034 106 T CA -1.331 60.728 62.100 -0.069 0.000 1.010 106 T CB 1.815 70.634 68.868 -0.082 0.000 1.068 106 T HN 0.570 nan 8.240 nan 0.000 0.481 107 P HA 0.349 nan 4.420 nan 0.000 0.281 107 P C -1.475 175.633 177.300 -0.321 0.000 1.264 107 P CA -0.607 62.050 63.100 -0.739 0.000 0.824 107 P CB 0.903 31.861 31.700 -1.236 0.000 1.092 108 D N 1.939 122.234 120.400 -0.175 0.000 2.280 108 D HA 0.367 5.007 4.640 0.000 0.000 0.236 108 D C -0.600 175.644 176.300 -0.092 0.000 1.082 108 D CA -0.373 53.564 54.000 -0.105 0.000 0.834 108 D CB 1.084 41.852 40.800 -0.054 0.000 1.100 108 D HN 0.247 nan 8.370 nan 0.000 0.486 109 L N 1.322 122.494 121.223 -0.086 0.000 2.354 109 L HA 0.338 4.678 4.340 0.000 0.000 0.269 109 L C 0.919 177.763 176.870 -0.043 0.000 1.005 109 L CA -1.126 53.675 54.840 -0.064 0.000 0.819 109 L CB 2.021 44.035 42.059 -0.074 0.000 1.311 109 L HN 0.496 nan 8.230 nan 0.000 0.423 110 S N -0.685 114.997 115.700 -0.030 0.000 2.572 110 S HA -0.002 4.468 4.470 0.000 0.000 0.267 110 S C 0.573 175.159 174.600 -0.023 0.000 1.361 110 S CA -0.447 57.740 58.200 -0.022 0.000 1.009 110 S CB 0.683 63.874 63.200 -0.015 0.000 0.888 110 S HN 0.650 nan 8.310 nan 0.000 0.553 111 D N 0.739 121.128 120.400 -0.019 0.000 2.117 111 D HA -0.125 4.515 4.640 0.000 0.000 0.197 111 D C 1.793 178.083 176.300 -0.016 0.000 0.987 111 D CA 1.674 55.664 54.000 -0.018 0.000 0.829 111 D CB -0.276 40.515 40.800 -0.014 0.000 0.961 111 D HN 0.809 nan 8.370 nan 0.000 0.460 112 E N 1.147 121.339 120.200 -0.012 0.000 2.110 112 E HA -0.156 4.194 4.350 0.000 0.000 0.193 112 E C 1.396 177.991 176.600 -0.010 0.000 0.988 112 E CA 1.208 57.602 56.400 -0.009 0.000 0.804 112 E CB -0.019 29.676 29.700 -0.007 0.000 0.745 112 E HN 0.062 nan 8.360 nan 0.000 0.458 113 D N -0.362 120.030 120.400 -0.013 0.000 2.117 113 D HA -0.071 4.569 4.640 0.000 0.000 0.198 113 D C 1.724 178.013 176.300 -0.018 0.000 0.982 113 D CA 1.622 55.614 54.000 -0.014 0.000 0.828 113 D CB -0.468 40.321 40.800 -0.018 0.000 0.967 113 D HN 0.309 nan 8.370 nan 0.000 0.464 114 A N 0.507 123.312 122.820 -0.026 0.000 2.015 114 A HA -0.160 4.160 4.320 0.000 0.000 0.219 114 A C 2.125 179.697 177.584 -0.020 0.000 1.163 114 A CA 1.321 53.340 52.037 -0.031 0.000 0.646 114 A CB -0.414 18.562 19.000 -0.039 0.000 0.806 114 A HN 0.127 nan 8.150 nan 0.000 0.448 115 R N -0.293 120.199 120.500 -0.013 0.000 2.073 115 R HA 0.035 4.375 4.340 0.000 0.000 0.229 115 R C 1.761 178.062 176.300 0.002 0.000 1.120 115 R CA 1.239 57.336 56.100 -0.006 0.000 0.967 115 R CB -0.313 29.984 30.300 -0.006 0.000 0.862 115 R HN 0.498 nan 8.270 nan 0.000 0.436 116 L N 0.735 121.958 121.223 0.001 0.000 2.156 116 L HA -0.119 4.221 4.340 0.000 0.000 0.208 116 L C 2.387 179.267 176.870 0.016 0.000 1.095 116 L CA 0.364 55.209 54.840 0.008 0.000 0.770 116 L CB -0.307 41.755 42.059 0.006 0.000 0.914 116 L HN 0.260 nan 8.230 nan 0.000 0.439 117 L N -0.558 120.671 121.223 0.010 0.000 2.056 117 L HA -0.139 4.201 4.340 0.000 0.000 0.207 117 L C 2.407 179.298 176.870 0.035 0.000 1.078 117 L CA 1.850 56.700 54.840 0.017 0.000 0.749 117 L CB -0.509 41.547 42.059 -0.005 0.000 0.901 117 L HN 0.067 nan 8.230 nan 0.000 0.433 118 T N -0.952 113.614 114.554 0.020 0.000 2.867 118 T HA -0.215 4.135 4.350 0.000 0.000 0.268 118 T C 1.727 176.476 174.700 0.080 0.000 1.057 118 T CA 1.533 63.657 62.100 0.039 0.000 1.136 118 T CB -0.081 68.794 68.868 0.012 0.000 0.874 118 T HN 0.475 nan 8.240 nan 0.000 0.466 119 Q N 0.872 120.702 119.800 0.050 0.000 2.020 119 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 119 Q C 2.532 178.563 176.000 0.050 0.000 0.982 119 Q CA 1.263 57.091 55.803 0.041 0.000 0.838 119 Q CB -0.083 28.668 28.738 0.022 0.000 0.899 119 Q HN 0.356 nan 8.270 nan 0.000 0.423 120 R N -0.367 120.166 120.500 0.055 0.000 2.096 120 R HA -0.238 4.102 4.340 0.000 0.000 0.240 120 R C 2.506 178.846 176.300 0.067 0.000 1.139 120 R CA 1.923 58.056 56.100 0.055 0.000 0.952 120 R CB -0.572 29.761 30.300 0.055 0.000 0.854 120 R HN 0.517 nan 8.270 nan 0.000 0.436 121 H N 0.247 119.318 119.070 0.001 0.000 2.421 121 H HA -0.103 4.453 4.556 0.000 0.000 0.298 121 H C 2.052 177.379 175.328 -0.002 0.000 1.087 121 H CA 1.678 57.725 56.048 -0.002 0.000 1.330 121 H CB 0.053 29.812 29.762 -0.005 0.000 1.388 121 H HN 0.205 nan 8.280 nan 0.000 0.526 122 R N 0.387 120.899 120.500 0.021 0.000 2.062 122 R HA -0.048 4.292 4.340 0.000 0.000 0.226 122 R C 2.365 178.628 176.300 -0.061 0.000 1.125 122 R CA 1.172 57.253 56.100 -0.031 0.000 0.966 122 R CB -0.053 30.273 30.300 0.045 0.000 0.861 122 R HN 0.172 nan 8.270 nan 0.000 0.433 123 V N 0.593 120.492 119.914 -0.026 0.000 2.307 123 V HA -0.007 4.113 4.120 0.000 0.000 0.245 123 V C 1.603 177.682 176.094 -0.025 0.000 1.045 123 V CA 1.482 63.770 62.300 -0.020 0.000 1.024 123 V CB -1.068 30.754 31.823 -0.002 0.000 0.651 123 V HN 0.799 nan 8.190 nan 0.000 0.449 124 G N 1.097 109.883 108.800 -0.024 0.000 2.569 124 G HA2 -0.267 3.693 3.960 0.000 0.000 0.259 124 G HA3 -0.267 3.693 3.960 0.000 0.000 0.259 124 G C -0.203 174.718 174.900 0.034 0.000 1.263 124 G CA 0.464 45.552 45.100 -0.021 0.000 0.928 124 G HN 0.925 nan 8.290 nan 0.000 0.572 125 K N -1.062 119.348 120.400 0.016 0.000 2.607 125 K HA 0.658 4.979 4.320 0.000 0.000 0.287 125 K C -3.058 173.457 176.600 -0.143 0.000 0.996 125 K CA -1.263 55.048 56.287 0.040 0.000 0.876 125 K CB 1.585 34.177 32.500 0.155 0.000 1.496 125 K HN 0.665 nan 8.250 nan 0.000 0.415 126 P HA 0.105 nan 4.420 nan 0.000 0.274 126 P C -0.054 176.899 177.300 -0.579 0.000 1.246 126 P CA -0.303 62.430 63.100 -0.612 0.000 0.795 126 P CB 0.830 31.942 31.700 -0.979 0.000 1.006 127 Q N -0.295 119.291 119.800 -0.357 0.000 2.181 127 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 127 Q C 0.064 176.014 176.000 -0.083 0.000 0.980 127 Q CA 0.716 56.418 55.803 -0.168 0.000 0.862 127 Q CB -0.507 28.178 28.738 -0.089 0.000 0.905 127 Q HN 0.449 nan 8.270 nan 0.000 0.429 128 F N 0.730 120.585 119.950 -0.157 0.000 3.067 128 F HA -0.233 4.294 4.527 0.000 0.000 0.279 128 F C -0.218 175.623 175.800 0.067 0.000 0.945 128 F CA -0.401 57.454 58.000 -0.242 0.000 0.948 128 F CB -1.375 37.330 39.000 -0.491 0.000 0.898 128 F HN 0.147 nan 8.300 nan 0.000 0.746 129 N N 1.084 119.950 118.700 0.278 0.000 2.509 129 N HA 0.270 5.010 4.740 0.000 0.000 0.287 129 N C 0.384 176.161 175.510 0.445 0.000 1.121 129 N CA -0.655 52.538 53.050 0.238 0.000 0.977 129 N CB 0.876 39.315 38.487 -0.079 0.000 1.167 129 N HN 0.312 nan 8.380 nan 0.000 0.476 130 R N 1.040 121.715 120.500 0.293 0.000 2.697 130 R HA -0.092 4.248 4.340 0.000 0.000 0.265 130 R C 0.420 176.830 176.300 0.183 0.000 1.009 130 R CA -0.106 56.049 56.100 0.093 0.000 1.099 130 R CB 0.447 30.727 30.300 -0.033 0.000 0.965 130 R HN 0.584 nan 8.270 nan 0.000 0.428 131 Q N 3.361 123.178 119.800 0.029 0.000 2.286 131 Q HA -0.136 4.204 4.340 0.000 0.000 0.290 131 Q C -0.757 175.279 176.000 0.059 0.000 1.049 131 Q CA 0.394 56.245 55.803 0.080 0.000 0.923 131 Q CB 0.573 29.309 28.738 -0.003 0.000 1.183 131 Q HN 0.737 nan 8.270 nan 0.000 0.383 132 D N 1.153 121.592 120.400 0.065 0.000 3.039 132 D HA -0.267 4.373 4.640 0.000 0.000 0.222 132 D C 0.884 177.032 176.300 -0.255 0.000 1.179 132 D CA 1.514 55.400 54.000 -0.190 0.000 0.880 132 D CB -1.457 39.240 40.800 -0.172 0.000 1.115 132 D HN 0.959 nan 8.370 nan 0.000 0.416 133 H N 0.076 119.155 119.070 0.015 0.000 2.457 133 H HA -0.160 4.396 4.556 0.000 0.000 0.297 133 H C 1.733 177.064 175.328 0.005 0.000 1.092 133 H CA 1.950 58.007 56.048 0.014 0.000 1.309 133 H CB -0.616 29.191 29.762 0.074 0.000 1.382 133 H HN 0.643 nan 8.280 nan 0.000 0.535 134 H N 0.096 118.629 119.070 -0.895 0.000 2.551 134 H HA 0.228 4.784 4.556 0.000 0.000 0.266 134 H C 1.603 176.801 175.328 -0.216 0.000 0.977 134 H CA 0.273 55.999 56.048 -0.537 0.000 1.163 134 H CB 0.094 29.520 29.762 -0.560 0.000 1.381 134 H HN 0.260 nan 8.280 nan 0.000 0.581 135 K N -0.483 119.517 120.400 -0.667 0.000 2.352 135 K HA 0.128 4.448 4.320 0.000 0.000 0.194 135 K C -0.088 176.392 176.600 -0.201 0.000 1.038 135 K CA 0.167 56.208 56.287 -0.410 0.000 1.023 135 K CB 0.590 32.822 32.500 -0.446 0.000 0.840 135 K HN -0.029 nan 8.250 nan 0.000 0.519 136 K N 0.770 121.074 120.400 -0.160 0.000 2.601 136 K HA 0.196 4.516 4.320 0.000 0.000 0.249 136 K C -0.156 176.422 176.600 -0.038 0.000 0.966 136 K CA -0.220 56.017 56.287 -0.082 0.000 0.827 136 K CB 1.259 33.713 32.500 -0.076 0.000 1.178 136 K HN -0.249 nan 8.250 nan 0.000 0.437 137 K N 1.627 122.016 120.400 -0.019 0.000 2.152 137 K HA -0.192 4.128 4.320 0.000 0.000 0.206 137 K C 1.282 177.888 176.600 0.010 0.000 1.048 137 K CA 1.700 57.990 56.287 0.006 0.000 0.933 137 K CB 0.064 32.567 32.500 0.005 0.000 0.721 137 K HN 0.522 nan 8.250 nan 0.000 0.447 138 R N 0.379 120.877 120.500 -0.002 0.000 2.316 138 R HA 0.019 4.359 4.340 0.000 0.000 0.202 138 R C 0.095 176.396 176.300 0.002 0.000 1.029 138 R CA 0.403 56.503 56.100 -0.001 0.000 1.018 138 R CB -0.039 30.255 30.300 -0.009 0.000 0.888 138 R HN -0.157 nan 8.270 nan 0.000 0.471 139 V N 2.689 122.607 119.914 0.006 0.000 2.328 139 V HA 0.175 4.295 4.120 0.000 0.000 0.278 139 V C 0.313 176.444 176.094 0.063 0.000 1.021 139 V CA -0.645 61.666 62.300 0.017 0.000 0.838 139 V CB 1.236 33.059 31.823 0.000 0.000 0.999 139 V HN 0.455 nan 8.190 nan 0.000 0.447 140 S N 3.200 118.930 115.700 0.050 0.000 2.655 140 S HA 0.155 4.625 4.470 0.000 0.000 0.265 140 S C 1.280 175.917 174.600 0.061 0.000 1.240 140 S CA 0.356 58.591 58.200 0.059 0.000 0.986 140 S CB 1.374 64.590 63.200 0.028 0.000 0.985 140 S HN 0.621 nan 8.310 nan 0.000 0.562 141 T N 0.980 115.527 114.554 -0.012 0.000 2.915 141 T HA 0.019 4.369 4.350 0.000 0.000 0.269 141 T C 1.045 175.732 174.700 -0.022 0.000 1.071 141 T CA 1.161 63.172 62.100 -0.149 0.000 1.132 141 T CB -0.681 68.039 68.868 -0.246 0.000 0.878 141 T HN 0.752 nan 8.240 nan 0.000 0.479 142 S N 1.732 117.443 115.700 0.018 0.000 2.626 142 S HA -0.055 4.415 4.470 0.000 0.000 0.303 142 S C -0.154 174.511 174.600 0.108 0.000 1.256 142 S CA -0.527 57.712 58.200 0.065 0.000 1.069 142 S CB -0.167 63.057 63.200 0.039 0.000 0.807 142 S HN 0.494 nan 8.310 nan 0.000 0.500 143 W N 6.806 128.098 121.300 -0.013 0.000 2.223 143 W HA 0.240 4.900 4.660 0.000 0.000 0.334 143 W C -0.281 176.234 176.519 -0.007 0.000 1.334 143 W CA -0.355 56.988 57.345 -0.004 0.000 1.246 143 W CB 0.374 29.824 29.460 -0.017 0.000 1.184 143 W HN 0.586 nan 8.180 nan 0.000 0.563 144 R N 4.985 124.884 120.500 -1.002 0.000 2.604 144 R HA 0.161 4.501 4.340 0.000 0.000 0.281 144 R C -0.545 175.040 176.300 -1.192 0.000 1.020 144 R CA -1.106 54.533 56.100 -0.767 0.000 0.899 144 R CB 2.044 32.108 30.300 -0.394 0.000 1.205 144 R HN 0.548 nan 8.270 nan 0.000 0.450 145 K N 4.168 124.208 120.400 -0.600 0.000 2.451 145 K HA 0.127 4.447 4.320 0.000 0.000 0.280 145 K C -1.895 174.530 176.600 -0.291 0.000 1.020 145 K CA -0.948 55.156 56.287 -0.305 0.000 1.008 145 K CB 0.495 32.989 32.500 -0.011 0.000 0.917 145 K HN 0.217 nan 8.250 nan 0.000 0.478 146 P HA 0.076 nan 4.420 nan 0.000 0.276 146 P C -0.692 176.569 177.300 -0.066 0.000 1.243 146 P CA -0.100 62.913 63.100 -0.145 0.000 0.768 146 P CB 0.995 32.649 31.700 -0.077 0.000 0.856 147 R N 1.941 122.402 120.500 -0.065 0.000 2.307 147 R HA 0.143 4.483 4.340 0.000 0.000 0.200 147 R C 1.296 177.582 176.300 -0.023 0.000 0.893 147 R CA -0.068 56.011 56.100 -0.036 0.000 1.042 147 R CB -0.055 30.220 30.300 -0.041 0.000 1.059 147 R HN 0.541 nan 8.270 nan 0.000 0.530 148 G N 1.984 110.767 108.800 -0.027 0.000 2.287 148 G HA2 -0.127 3.833 3.960 0.000 0.000 0.235 148 G HA3 -0.127 3.833 3.960 0.000 0.000 0.235 148 G C 0.781 175.677 174.900 -0.006 0.000 1.258 148 G CA -0.210 44.880 45.100 -0.018 0.000 0.884 148 G HN 0.130 nan 8.290 nan 0.000 0.518 149 Q N 1.503 121.301 119.800 -0.004 0.000 2.170 149 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 149 Q C 2.390 178.393 176.000 0.005 0.000 0.976 149 Q CA 1.097 56.901 55.803 0.002 0.000 0.858 149 Q CB -0.026 28.712 28.738 0.001 0.000 0.907 149 Q HN 0.723 nan 8.270 nan 0.000 0.433 150 L N 0.191 121.416 121.223 0.002 0.000 2.640 150 L HA 0.170 4.510 4.340 0.000 0.000 0.230 150 L C 0.955 177.829 176.870 0.007 0.000 1.123 150 L CA -0.364 54.479 54.840 0.005 0.000 0.900 150 L CB 0.290 42.351 42.059 0.002 0.000 1.146 150 L HN -0.095 nan 8.230 nan 0.000 0.484 151 S N 0.992 116.695 115.700 0.005 0.000 2.784 151 S HA -0.075 4.395 4.470 0.000 0.000 0.322 151 S C 1.469 176.082 174.600 0.022 0.000 1.234 151 S CA -0.218 57.987 58.200 0.008 0.000 1.064 151 S CB 0.432 63.633 63.200 0.003 0.000 0.787 151 S HN 0.158 nan 8.310 nan 0.000 0.506 152 K N 4.294 124.709 120.400 0.025 0.000 2.097 152 K HA -0.133 4.187 4.320 0.000 0.000 0.205 152 K C 2.107 178.737 176.600 0.051 0.000 1.050 152 K CA 1.564 57.872 56.287 0.035 0.000 0.938 152 K CB -0.578 31.942 32.500 0.033 0.000 0.718 152 K HN 0.863 nan 8.250 nan 0.000 0.442 153 Q N 1.010 120.846 119.800 0.060 0.000 2.079 153 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 153 Q C 2.275 178.335 176.000 0.100 0.000 0.974 153 Q CA 1.178 57.037 55.803 0.093 0.000 0.840 153 Q CB 0.041 28.845 28.738 0.111 0.000 0.898 153 Q HN 0.180 nan 8.270 nan 0.000 0.430 154 R N 0.096 120.639 120.500 0.072 0.000 2.120 154 R HA -0.107 4.233 4.340 0.000 0.000 0.234 154 R C 1.775 178.117 176.300 0.070 0.000 1.123 154 R CA 1.320 57.464 56.100 0.073 0.000 0.975 154 R CB 0.063 30.389 30.300 0.042 0.000 0.866 154 R HN 0.189 nan 8.270 nan 0.000 0.446 155 R N -0.990 119.545 120.500 0.058 0.000 2.299 155 R HA 0.068 4.408 4.340 0.000 0.000 0.197 155 R C 0.775 177.110 176.300 0.059 0.000 0.971 155 R CA 0.576 56.707 56.100 0.051 0.000 1.030 155 R CB 0.429 30.752 30.300 0.038 0.000 0.932 155 R HN 0.470 nan 8.270 nan 0.000 0.477 156 G N 1.592 110.437 108.800 0.074 0.000 2.160 156 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 156 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 156 G C 0.110 175.049 174.900 0.065 0.000 1.022 156 G CA -0.314 44.834 45.100 0.080 0.000 0.741 156 G HN 0.242 nan 8.290 nan 0.000 0.508 157 I N 0.645 121.250 120.570 0.057 0.000 2.533 157 I HA 0.103 4.273 4.170 0.000 0.000 0.284 157 I C 1.251 177.396 176.117 0.047 0.000 1.109 157 I CA -0.129 61.199 61.300 0.046 0.000 1.412 157 I CB 0.823 38.846 38.000 0.039 0.000 1.396 157 I HN 0.177 nan 8.210 nan 0.000 0.543 158 K N 5.480 125.903 120.400 0.038 0.000 2.472 158 K HA 0.090 4.410 4.320 0.000 0.000 0.280 158 K C 0.944 177.561 176.600 0.029 0.000 1.028 158 K CA 1.051 57.358 56.287 0.034 0.000 1.045 158 K CB 0.176 32.692 32.500 0.026 0.000 0.902 158 K HN 0.944 nan 8.250 nan 0.000 0.478 159 G N 3.862 112.678 108.800 0.027 0.000 2.213 159 G HA2 -0.173 3.787 3.960 0.000 0.000 0.226 159 G HA3 -0.173 3.787 3.960 0.000 0.000 0.226 159 G C 0.489 175.405 174.900 0.027 0.000 0.992 159 G CA -0.132 44.979 45.100 0.019 0.000 0.632 159 G HN 0.597 nan 8.290 nan 0.000 0.511 160 K N 1.202 121.630 120.400 0.046 0.000 2.410 160 K HA 0.476 4.796 4.320 0.000 0.000 0.200 160 K C 1.145 177.797 176.600 0.087 0.000 1.023 160 K CA 0.719 57.045 56.287 0.066 0.000 1.149 160 K CB 0.182 32.724 32.500 0.070 0.000 0.859 160 K HN 1.743 nan 8.250 nan 0.000 0.514 161 G N 1.732 110.569 108.800 0.063 0.000 2.719 161 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 161 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 161 G C -1.053 173.894 174.900 0.078 0.000 1.201 161 G CA -0.908 44.226 45.100 0.056 0.000 0.768 161 G HN 0.127 nan 8.290 nan 0.000 0.629 162 D N 0.377 120.767 120.400 -0.016 0.000 2.362 162 D HA 0.460 5.100 4.640 0.000 0.000 0.242 162 D C 0.607 176.989 176.300 0.135 0.000 1.132 162 D CA 0.628 54.643 54.000 0.025 0.000 0.907 162 D CB 1.180 41.879 40.800 -0.169 0.000 1.195 162 D HN 0.333 nan 8.370 nan 0.000 0.429 163 T N 0.898 115.576 114.554 0.207 0.000 2.795 163 T HA 0.217 4.567 4.350 0.000 0.000 0.282 163 T C 0.210 174.906 174.700 -0.005 0.000 0.980 163 T CA -0.612 61.626 62.100 0.229 0.000 1.012 163 T CB 1.200 70.231 68.868 0.272 0.000 0.936 163 T HN 0.000 nan 8.240 nan 0.000 0.457 164 V N 5.122 124.771 119.914 -0.441 0.000 2.644 164 V HA 0.111 4.231 4.120 0.000 0.000 0.305 164 V C 0.523 176.487 176.094 -0.215 0.000 1.053 164 V CA 0.833 62.672 62.300 -0.769 0.000 1.186 164 V CB 0.069 31.279 31.823 -1.022 0.000 0.895 164 V HN 0.846 nan 8.190 nan 0.000 0.490 165 E N 2.252 122.405 120.200 -0.080 0.000 2.392 165 E HA 0.525 4.875 4.350 0.000 0.000 0.279 165 E C 0.487 177.155 176.600 0.114 0.000 0.964 165 E CA -0.327 56.136 56.400 0.105 0.000 0.777 165 E CB 1.952 31.803 29.700 0.251 0.000 1.249 165 E HN 0.544 nan 8.360 nan 0.000 0.449 166 A N 1.422 124.275 122.820 0.055 0.000 2.070 166 A HA -0.086 4.234 4.320 0.000 0.000 0.220 166 A C 1.836 179.446 177.584 0.044 0.000 1.159 166 A CA 1.870 53.927 52.037 0.033 0.000 0.656 166 A CB -0.751 18.257 19.000 0.013 0.000 0.800 166 A HN 0.693 nan 8.150 nan 0.000 0.453 167 G N -1.710 107.112 108.800 0.037 0.000 2.498 167 G HA2 -0.123 3.837 3.960 0.000 0.000 0.219 167 G HA3 -0.123 3.837 3.960 0.000 0.000 0.219 167 G C 1.023 175.839 174.900 -0.139 0.000 1.119 167 G CA 0.765 45.821 45.100 -0.072 0.000 0.766 167 G HN 0.495 nan 8.290 nan 0.000 0.552 168 F N 0.690 120.640 119.950 0.001 0.000 2.797 168 F HA 0.311 4.838 4.527 0.000 0.000 0.302 168 F C 1.470 177.274 175.800 0.007 0.000 1.130 168 F CA -0.347 57.673 58.000 0.034 0.000 1.387 168 F CB 0.239 39.301 39.000 0.104 0.000 1.107 168 F HN -0.184 nan 8.300 nan 0.000 0.577 169 R N 1.278 121.847 120.500 0.116 0.000 2.698 169 R HA 0.053 4.393 4.340 0.000 0.000 0.266 169 R C 0.699 177.029 176.300 0.050 0.000 1.026 169 R CA 0.117 56.254 56.100 0.061 0.000 1.102 169 R CB 0.250 30.565 30.300 0.025 0.000 0.978 169 R HN 0.183 nan 8.270 nan 0.000 0.436 170 S N 2.569 118.296 115.700 0.044 0.000 2.614 170 S HA 0.360 4.830 4.470 0.000 0.000 0.265 170 S C -2.304 172.310 174.600 0.022 0.000 1.303 170 S CA -1.356 56.866 58.200 0.036 0.000 1.000 170 S CB 0.666 63.889 63.200 0.037 0.000 0.935 170 S HN 0.292 nan 8.310 nan 0.000 0.551 171 P HA 0.139 nan 4.420 nan 0.000 0.264 171 P C 0.850 178.158 177.300 0.013 0.000 1.183 171 P CA 0.030 63.137 63.100 0.012 0.000 0.763 171 P CB 0.127 31.834 31.700 0.012 0.000 0.807 172 T N 2.772 117.332 114.554 0.009 0.000 2.665 172 T HA -0.251 4.099 4.350 0.000 0.000 0.268 172 T C 1.741 176.448 174.700 0.012 0.000 1.035 172 T CA 2.126 64.232 62.100 0.010 0.000 1.151 172 T CB -0.591 68.281 68.868 0.007 0.000 0.862 172 T HN 0.486 nan 8.240 nan 0.000 0.438 173 A N -0.120 122.706 122.820 0.010 0.000 2.076 173 A HA 0.016 4.336 4.320 0.000 0.000 0.220 173 A C 2.186 179.778 177.584 0.014 0.000 1.160 173 A CA 1.313 53.356 52.037 0.010 0.000 0.653 173 A CB -0.227 18.777 19.000 0.006 0.000 0.801 173 A HN 0.440 nan 8.150 nan 0.000 0.455 174 V N -1.337 118.587 119.914 0.017 0.000 3.548 174 V HA 0.136 4.256 4.120 0.000 0.000 0.279 174 V C 1.025 177.136 176.094 0.029 0.000 1.446 174 V CA -0.222 62.092 62.300 0.022 0.000 1.023 174 V CB -0.322 31.514 31.823 0.021 0.000 0.820 174 V HN 0.549 nan 8.190 nan 0.000 0.438 175 R N 1.304 121.819 120.500 0.025 0.000 2.485 175 R HA 0.199 4.539 4.340 0.000 0.000 0.304 175 R C 1.330 177.649 176.300 0.031 0.000 0.934 175 R CA 1.422 57.538 56.100 0.026 0.000 1.102 175 R CB -0.247 30.065 30.300 0.020 0.000 0.906 175 R HN 0.523 nan 8.270 nan 0.000 0.407 176 G N 3.144 111.964 108.800 0.034 0.000 2.194 176 G HA2 -0.282 3.678 3.960 0.000 0.000 0.236 176 G HA3 -0.282 3.678 3.960 0.000 0.000 0.236 176 G C -0.105 174.831 174.900 0.061 0.000 0.987 176 G CA 0.112 45.237 45.100 0.041 0.000 0.635 176 G HN 0.573 nan 8.290 nan 0.000 0.520 177 K N 1.035 121.474 120.400 0.065 0.000 2.270 177 K HA 0.305 4.625 4.320 0.000 0.000 0.276 177 K C 0.661 177.333 176.600 0.121 0.000 1.023 177 K CA -0.679 55.668 56.287 0.100 0.000 0.955 177 K CB 0.475 33.025 32.500 0.082 0.000 0.975 177 K HN 0.380 nan 8.250 nan 0.000 0.471 178 H N 4.619 123.738 119.070 0.082 0.000 2.852 178 H HA -0.011 4.545 4.556 0.000 0.000 0.362 178 H C -1.596 173.776 175.328 0.074 0.000 1.122 178 H CA -1.116 54.984 56.048 0.086 0.000 1.419 178 H CB 1.097 30.934 29.762 0.125 0.000 1.401 178 H HN 0.448 nan 8.280 nan 0.000 0.609 179 P HA -0.187 nan 4.420 nan 0.000 0.220 179 P C 1.266 178.622 177.300 0.094 0.000 1.144 179 P CA 1.762 64.831 63.100 -0.050 0.000 0.800 179 P CB 0.054 31.675 31.700 -0.131 0.000 0.772 180 S N -1.667 114.244 115.700 0.352 0.000 2.481 180 S HA 0.154 4.624 4.470 0.000 0.000 0.231 180 S C 1.811 176.429 174.600 0.029 0.000 0.996 180 S CA 1.012 59.347 58.200 0.225 0.000 0.942 180 S CB -1.075 62.333 63.200 0.346 0.000 0.768 180 S HN 0.343 nan 8.310 nan 0.000 0.520 181 G N -0.072 108.770 108.800 0.070 0.000 2.218 181 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 181 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 181 G C -0.004 174.875 174.900 -0.036 0.000 0.994 181 G CA -0.300 44.774 45.100 -0.042 0.000 0.637 181 G HN 0.487 nan 8.290 nan 0.000 0.505 182 F N 1.856 121.839 119.950 0.056 0.000 2.450 182 F HA 0.470 4.997 4.527 0.000 0.000 0.339 182 F C 0.952 176.777 175.800 0.043 0.000 1.146 182 F CA -0.206 57.806 58.000 0.020 0.000 1.267 182 F CB 0.656 39.631 39.000 -0.042 0.000 1.178 182 F HN -0.090 nan 8.300 nan 0.000 0.585 183 E N 2.498 122.865 120.200 0.278 0.000 2.174 183 E HA 0.149 4.499 4.350 0.000 0.000 0.282 183 E C -0.585 176.081 176.600 0.110 0.000 0.992 183 E CA -0.391 56.102 56.400 0.155 0.000 0.803 183 E CB 1.250 31.014 29.700 0.107 0.000 1.090 183 E HN 0.580 nan 8.360 nan 0.000 0.396 184 E N 1.156 121.407 120.200 0.085 0.000 2.366 184 E HA 0.288 4.638 4.350 0.000 0.000 0.266 184 E C -0.583 176.020 176.600 0.004 0.000 1.051 184 E CA -0.387 56.032 56.400 0.031 0.000 0.884 184 E CB 1.497 31.228 29.700 0.052 0.000 1.006 184 E HN 0.091 nan 8.360 nan 0.000 0.417 185 V N 3.177 123.070 119.914 -0.034 0.000 2.447 185 V HA 0.205 4.325 4.120 0.000 0.000 0.292 185 V C -0.177 175.874 176.094 -0.071 0.000 1.021 185 V CA -0.822 61.454 62.300 -0.040 0.000 0.850 185 V CB 1.443 33.240 31.823 -0.044 0.000 1.005 185 V HN 0.557 nan 8.190 nan 0.000 0.426 186 R N 3.166 123.622 120.500 -0.073 0.000 2.449 186 R HA 0.476 4.816 4.340 0.000 0.000 0.296 186 R C -0.848 175.315 176.300 -0.228 0.000 1.047 186 R CA 0.296 56.309 56.100 -0.145 0.000 1.018 186 R CB 1.021 31.253 30.300 -0.113 0.000 0.962 186 R HN 0.526 nan 8.270 nan 0.000 0.428 187 V N 5.614 125.345 119.914 -0.304 0.000 2.588 187 V HA 0.319 4.439 4.120 0.000 0.000 0.304 187 V C -0.211 175.652 176.094 -0.385 0.000 1.042 187 V CA -0.394 61.743 62.300 -0.273 0.000 0.877 187 V CB 1.794 33.536 31.823 -0.135 0.000 0.996 187 V HN 0.985 nan 8.190 nan 0.000 0.425 188 H N 5.388 124.454 119.070 -0.008 0.000 2.729 188 H HA 0.292 4.848 4.556 0.000 0.000 0.263 188 H C 0.497 175.821 175.328 -0.007 0.000 0.961 188 H CA 0.657 56.701 56.048 -0.006 0.000 1.217 188 H CB 0.745 30.505 29.762 -0.003 0.000 1.447 188 H HN 0.823 nan 8.280 nan 0.000 0.496 189 N N -1.117 117.632 118.700 0.082 0.000 3.449 189 N HA 0.068 4.808 4.740 0.000 0.000 0.312 189 N C 0.343 175.862 175.510 0.016 0.000 1.582 189 N CA -0.515 52.562 53.050 0.045 0.000 0.850 189 N CB 1.690 40.208 38.487 0.052 0.000 1.822 189 N HN -0.267 nan 8.380 nan 0.000 0.577 190 V N 0.590 120.510 119.914 0.010 0.000 2.453 190 V HA -0.150 3.970 4.120 0.000 0.000 0.247 190 V C 1.422 177.517 176.094 0.000 0.000 1.048 190 V CA 1.666 63.966 62.300 -0.001 0.000 1.049 190 V CB -0.761 31.061 31.823 -0.002 0.000 0.672 190 V HN 0.614 nan 8.190 nan 0.000 0.457 191 D N 0.103 120.508 120.400 0.008 0.000 2.264 191 D HA -0.138 4.502 4.640 0.000 0.000 0.208 191 D C 1.733 178.039 176.300 0.009 0.000 0.966 191 D CA 0.979 54.984 54.000 0.008 0.000 0.864 191 D CB -0.185 40.623 40.800 0.013 0.000 0.933 191 D HN 0.433 nan 8.370 nan 0.000 0.499 192 D N 0.294 120.702 120.400 0.014 0.000 2.264 192 D HA -0.051 4.589 4.640 0.000 0.000 0.208 192 D C 2.183 178.477 176.300 -0.010 0.000 0.966 192 D CA 0.164 54.171 54.000 0.010 0.000 0.864 192 D CB 0.005 40.813 40.800 0.014 0.000 0.933 192 D HN 0.291 nan 8.370 nan 0.000 0.499 193 L N 0.553 121.766 121.223 -0.017 0.000 2.362 193 L HA -0.031 4.309 4.340 0.000 0.000 0.219 193 L C 1.163 178.021 176.870 -0.019 0.000 1.134 193 L CA 0.369 55.193 54.840 -0.027 0.000 0.807 193 L CB -0.226 41.815 42.059 -0.030 0.000 0.927 193 L HN -0.076 nan 8.230 nan 0.000 0.447 194 E N 0.142 120.336 120.200 -0.010 0.000 2.324 194 E HA 0.215 4.565 4.350 0.000 0.000 0.271 194 E C 0.943 177.541 176.600 -0.005 0.000 1.028 194 E CA 0.663 57.059 56.400 -0.006 0.000 0.890 194 E CB 0.429 30.128 29.700 -0.002 0.000 1.004 194 E HN 0.278 nan 8.360 nan 0.000 0.431 195 G N 2.772 111.569 108.800 -0.004 0.000 2.176 195 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 195 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 195 G C 0.059 174.957 174.900 -0.002 0.000 0.986 195 G CA 0.016 45.115 45.100 -0.001 0.000 0.643 195 G HN 0.503 nan 8.290 nan 0.000 0.522 196 V N 1.968 121.876 119.914 -0.010 0.000 2.432 196 V HA 0.405 4.525 4.120 0.000 0.000 0.271 196 V C 0.247 176.336 176.094 -0.009 0.000 1.046 196 V CA -0.382 61.909 62.300 -0.014 0.000 0.945 196 V CB 1.685 33.488 31.823 -0.034 0.000 0.992 196 V HN 0.343 nan 8.190 nan 0.000 0.471 197 D N 4.452 124.856 120.400 0.006 0.000 2.393 197 D HA 0.167 4.807 4.640 0.000 0.000 0.232 197 D C 1.307 177.627 176.300 0.034 0.000 1.192 197 D CA 0.176 54.189 54.000 0.022 0.000 0.882 197 D CB 1.516 42.338 40.800 0.037 0.000 1.038 197 D HN 0.627 nan 8.370 nan 0.000 0.499 198 G N 3.418 112.228 108.800 0.018 0.000 2.535 198 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 198 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 198 G C 1.047 176.028 174.900 0.135 0.000 1.122 198 G CA 0.236 45.346 45.100 0.017 0.000 0.769 198 G HN 0.464 nan 8.290 nan 0.000 0.549 199 D N -0.494 119.990 120.400 0.141 0.000 2.240 199 D HA 0.012 4.652 4.640 0.000 0.000 0.206 199 D C 2.239 178.680 176.300 0.235 0.000 0.963 199 D CA 0.912 55.014 54.000 0.171 0.000 0.863 199 D CB 0.105 40.951 40.800 0.077 0.000 0.973 199 D HN 0.183 nan 8.370 nan 0.000 0.501 200 T N 0.120 114.802 114.554 0.213 0.000 3.023 200 T HA 0.099 4.449 4.350 0.000 0.000 0.249 200 T C 0.362 175.273 174.700 0.352 0.000 1.050 200 T CA 0.211 62.433 62.100 0.204 0.000 1.088 200 T CB 0.906 69.834 68.868 0.099 0.000 0.946 200 T HN 0.055 nan 8.240 nan 0.000 0.480 201 E N 0.351 120.705 120.200 0.257 0.000 2.256 201 E HA 0.728 5.078 4.350 0.000 0.000 0.267 201 E C -1.096 175.354 176.600 -0.251 0.000 0.892 201 E CA -0.869 55.596 56.400 0.109 0.000 0.775 201 E CB 2.284 32.001 29.700 0.029 0.000 1.207 201 E HN 0.210 nan 8.360 nan 0.000 0.420 202 A N 1.539 124.115 122.820 -0.407 0.000 2.356 202 A HA 0.659 4.979 4.320 0.000 0.000 0.323 202 A C -1.075 176.330 177.584 -0.298 0.000 1.119 202 A CA -0.664 50.995 52.037 -0.631 0.000 0.790 202 A CB 1.709 20.167 19.000 -0.904 0.000 1.273 202 A HN 0.372 nan 8.150 nan 0.000 0.452 203 V N 1.113 120.873 119.914 -0.257 0.000 2.581 203 V HA 0.659 4.779 4.120 0.000 0.000 0.303 203 V C -0.077 175.933 176.094 -0.142 0.000 1.041 203 V CA -0.704 61.498 62.300 -0.164 0.000 0.907 203 V CB 1.653 33.393 31.823 -0.138 0.000 0.994 203 V HN 0.919 nan 8.190 nan 0.000 0.442 204 R N 5.506 125.939 120.500 -0.111 0.000 2.337 204 R HA 0.540 4.880 4.340 0.000 0.000 0.319 204 R C -0.925 175.314 176.300 -0.103 0.000 0.954 204 R CA -0.552 55.497 56.100 -0.085 0.000 0.840 204 R CB 1.005 31.274 30.300 -0.052 0.000 1.164 204 R HN 0.724 nan 8.270 nan 0.000 0.472 205 I N 4.252 124.772 120.570 -0.084 0.000 2.452 205 I HA 0.138 4.308 4.170 0.000 0.000 0.287 205 I C 0.871 176.942 176.117 -0.076 0.000 1.079 205 I CA -0.185 61.061 61.300 -0.090 0.000 1.387 205 I CB 1.263 39.231 38.000 -0.053 0.000 1.404 205 I HN 0.725 nan 8.210 nan 0.000 0.522 206 A N 4.883 127.628 122.820 -0.125 0.000 2.587 206 A HA 0.011 4.331 4.320 0.000 0.000 0.233 206 A C 1.539 179.132 177.584 0.015 0.000 1.049 206 A CA 0.494 52.504 52.037 -0.046 0.000 0.754 206 A CB 0.175 19.191 19.000 0.027 0.000 0.977 206 A HN 0.944 nan 8.150 nan 0.000 0.509 207 S N 1.978 117.694 115.700 0.028 0.000 2.419 207 S HA -0.188 4.282 4.470 0.000 0.000 0.233 207 S C 1.513 176.135 174.600 0.037 0.000 1.016 207 S CA 1.554 59.772 58.200 0.029 0.000 0.974 207 S CB -0.295 62.922 63.200 0.028 0.000 0.786 207 S HN 0.753 nan 8.310 nan 0.000 0.492 208 K N 0.869 121.302 120.400 0.054 0.000 2.211 208 K HA 0.088 4.409 4.320 0.000 0.000 0.203 208 K C 0.162 176.791 176.600 0.048 0.000 1.050 208 K CA 0.498 56.816 56.287 0.050 0.000 0.945 208 K CB -0.425 32.111 32.500 0.059 0.000 0.732 208 K HN 0.280 nan 8.250 nan 0.000 0.451 209 V N 2.185 122.133 119.914 0.057 0.000 2.557 209 V HA -0.024 4.096 4.120 0.000 0.000 0.301 209 V C 1.083 177.195 176.094 0.029 0.000 1.026 209 V CA -0.029 62.298 62.300 0.046 0.000 1.137 209 V CB 0.498 32.346 31.823 0.041 0.000 0.917 209 V HN 0.286 nan 8.190 nan 0.000 0.484 210 G N 3.252 112.066 108.800 0.024 0.000 2.599 210 G HA2 0.414 4.374 3.960 0.000 0.000 0.264 210 G HA3 0.414 4.374 3.960 0.000 0.000 0.264 210 G C 1.066 175.975 174.900 0.015 0.000 1.200 210 G CA -0.025 45.086 45.100 0.018 0.000 0.896 210 G HN 1.032 nan 8.290 nan 0.000 0.536 211 A N 0.281 123.109 122.820 0.014 0.000 1.940 211 A HA -0.109 4.211 4.320 0.000 0.000 0.219 211 A C 2.330 179.918 177.584 0.008 0.000 1.176 211 A CA 1.904 53.948 52.037 0.012 0.000 0.631 211 A CB -0.420 18.588 19.000 0.013 0.000 0.814 211 A HN 0.689 nan 8.150 nan 0.000 0.446 212 R N -0.255 120.250 120.500 0.008 0.000 2.073 212 R HA -0.156 4.184 4.340 0.000 0.000 0.234 212 R C 2.231 178.533 176.300 0.004 0.000 1.134 212 R CA 1.993 58.096 56.100 0.005 0.000 0.952 212 R CB -0.247 30.056 30.300 0.006 0.000 0.850 212 R HN 0.517 nan 8.270 nan 0.000 0.433 213 K N -0.023 120.381 120.400 0.007 0.000 2.228 213 K HA -0.053 4.267 4.320 0.000 0.000 0.202 213 K C 2.157 178.758 176.600 0.003 0.000 1.051 213 K CA 0.730 57.020 56.287 0.007 0.000 0.960 213 K CB 0.133 32.641 32.500 0.013 0.000 0.743 213 K HN 0.118 nan 8.250 nan 0.000 0.458 214 R N 0.582 121.083 120.500 0.003 0.000 2.081 214 R HA -0.149 4.191 4.340 0.000 0.000 0.235 214 R C 2.210 178.504 176.300 -0.010 0.000 1.131 214 R CA 1.728 57.825 56.100 -0.004 0.000 0.960 214 R CB -0.138 30.163 30.300 0.001 0.000 0.856 214 R HN 0.347 nan 8.270 nan 0.000 0.436 215 E N 0.756 120.952 120.200 -0.007 0.000 2.058 215 E HA -0.241 4.109 4.350 0.000 0.000 0.194 215 E C 1.978 178.569 176.600 -0.014 0.000 0.997 215 E CA 1.356 57.749 56.400 -0.011 0.000 0.801 215 E CB 0.131 29.827 29.700 -0.007 0.000 0.746 215 E HN 0.254 nan 8.360 nan 0.000 0.450 216 R N 0.051 120.545 120.500 -0.011 0.000 2.066 216 R HA -0.069 4.271 4.340 0.000 0.000 0.232 216 R C 2.574 178.865 176.300 -0.016 0.000 1.131 216 R CA 1.504 57.597 56.100 -0.012 0.000 0.955 216 R CB -0.301 29.995 30.300 -0.007 0.000 0.851 216 R HN 0.276 nan 8.270 nan 0.000 0.432 217 I N 0.940 121.500 120.570 -0.017 0.000 2.208 217 I HA -0.276 3.894 4.170 0.000 0.000 0.245 217 I C 2.054 178.150 176.117 -0.034 0.000 1.097 217 I CA 1.484 62.770 61.300 -0.024 0.000 1.363 217 I CB -0.277 37.709 38.000 -0.024 0.000 1.051 217 I HN 0.262 nan 8.210 nan 0.000 0.413 218 E N 0.549 120.728 120.200 -0.035 0.000 2.150 218 E HA -0.248 4.102 4.350 0.000 0.000 0.193 218 E C 2.024 178.597 176.600 -0.045 0.000 0.985 218 E CA 1.385 57.757 56.400 -0.046 0.000 0.814 218 E CB -0.019 29.653 29.700 -0.046 0.000 0.752 218 E HN 0.648 nan 8.360 nan 0.000 0.466 219 E N 0.770 120.948 120.200 -0.035 0.000 2.158 219 E HA -0.144 4.206 4.350 0.000 0.000 0.191 219 E C 1.741 178.322 176.600 -0.031 0.000 0.982 219 E CA 0.766 57.147 56.400 -0.033 0.000 0.823 219 E CB -0.036 29.648 29.700 -0.025 0.000 0.766 219 E HN 0.140 nan 8.360 nan 0.000 0.468 220 E N 0.217 120.400 120.200 -0.029 0.000 2.371 220 E HA 0.045 4.395 4.350 0.000 0.000 0.194 220 E C 1.828 178.408 176.600 -0.034 0.000 1.012 220 E CA 0.572 56.955 56.400 -0.027 0.000 0.860 220 E CB 0.141 29.828 29.700 -0.021 0.000 0.811 220 E HN 0.409 nan 8.360 nan 0.000 0.502 221 A N 1.064 123.858 122.820 -0.043 0.000 1.898 221 A HA -0.182 4.138 4.320 0.000 0.000 0.214 221 A C 1.983 179.533 177.584 -0.057 0.000 1.183 221 A CA 1.383 53.387 52.037 -0.055 0.000 0.622 221 A CB -0.354 18.605 19.000 -0.069 0.000 0.824 221 A HN 0.310 nan 8.150 nan 0.000 0.444 222 E N 0.055 120.222 120.200 -0.054 0.000 2.110 222 E HA -0.228 4.122 4.350 0.000 0.000 0.193 222 E C 1.007 177.584 176.600 -0.038 0.000 0.988 222 E CA 1.439 57.808 56.400 -0.051 0.000 0.804 222 E CB -0.204 29.466 29.700 -0.050 0.000 0.745 222 E HN 0.505 nan 8.360 nan 0.000 0.458 223 D N -0.121 120.259 120.400 -0.032 0.000 2.312 223 D HA -0.061 4.579 4.640 0.000 0.000 0.211 223 D C 1.173 177.460 176.300 -0.022 0.000 0.964 223 D CA 1.017 55.003 54.000 -0.024 0.000 0.877 223 D CB 0.244 41.031 40.800 -0.021 0.000 0.924 223 D HN 0.311 nan 8.370 nan 0.000 0.515 224 A N -0.240 122.564 122.820 -0.027 0.000 2.345 224 A HA 0.437 4.757 4.320 0.000 0.000 0.225 224 A C 1.601 179.170 177.584 -0.025 0.000 1.243 224 A CA 0.694 52.717 52.037 -0.024 0.000 0.875 224 A CB 0.048 19.032 19.000 -0.028 0.000 0.929 224 A HN 0.163 nan 8.150 nan 0.000 0.502 225 G N -0.363 108.420 108.800 -0.028 0.000 2.160 225 G HA2 -0.229 3.731 3.960 0.000 0.000 0.251 225 G HA3 -0.229 3.731 3.960 0.000 0.000 0.251 225 G C -0.007 174.868 174.900 -0.041 0.000 1.008 225 G CA 0.480 45.566 45.100 -0.023 0.000 0.724 225 G HN 0.508 nan 8.290 nan 0.000 0.514 226 I N 0.177 120.705 120.570 -0.070 0.000 2.359 226 I HA 0.384 4.554 4.170 0.000 0.000 0.294 226 I C 0.904 176.923 176.117 -0.164 0.000 0.987 226 I CA -0.981 60.244 61.300 -0.124 0.000 1.225 226 I CB 1.457 39.387 38.000 -0.116 0.000 1.366 226 I HN 0.157 nan 8.210 nan 0.000 0.466 227 R N 5.167 125.507 120.500 -0.266 0.000 2.441 227 R HA 0.468 4.808 4.340 0.000 0.000 0.284 227 R C -1.272 174.868 176.300 -0.266 0.000 1.070 227 R CA -0.364 55.574 56.100 -0.270 0.000 1.047 227 R CB 1.144 31.220 30.300 -0.374 0.000 1.016 227 R HN 0.454 nan 8.270 nan 0.000 0.477 228 V N 7.312 127.114 119.914 -0.187 0.000 2.313 228 V HA 0.102 4.222 4.120 0.000 0.000 0.278 228 V C 1.339 177.352 176.094 -0.135 0.000 1.017 228 V CA -0.403 61.806 62.300 -0.153 0.000 0.823 228 V CB 1.336 33.095 31.823 -0.108 0.000 1.010 228 V HN 0.888 nan 8.190 nan 0.000 0.443 229 L N 3.317 124.446 121.223 -0.155 0.000 2.081 229 L HA -0.112 4.228 4.340 0.000 0.000 0.212 229 L C 1.243 178.102 176.870 -0.020 0.000 1.080 229 L CA 1.301 56.069 54.840 -0.118 0.000 0.754 229 L CB -0.186 41.791 42.059 -0.138 0.000 0.893 229 L HN 0.885 nan 8.230 nan 0.000 0.433 230 N N -0.219 118.474 118.700 -0.011 0.000 2.976 230 N HA 0.256 4.996 4.740 0.000 0.000 0.255 230 N C -2.726 172.804 175.510 0.033 0.000 1.312 230 N CA -1.627 51.445 53.050 0.036 0.000 0.897 230 N CB 0.202 38.707 38.487 0.031 0.000 1.184 230 N HN 0.057 nan 8.380 nan 0.000 0.497 231 P HA 0.197 nan 4.420 nan 0.000 0.276 231 P C -0.364 176.963 177.300 0.046 0.000 1.244 231 P CA -0.034 63.054 63.100 -0.019 0.000 0.801 231 P CB 1.051 32.676 31.700 -0.125 0.000 1.006 232 T N 1.842 116.390 114.554 -0.010 0.000 2.897 232 T HA 0.246 4.596 4.350 0.000 0.000 0.294 232 T C -0.480 174.216 174.700 -0.006 0.000 1.004 232 T CA 0.388 62.523 62.100 0.059 0.000 1.106 232 T CB -0.127 68.753 68.868 0.020 0.000 0.949 232 T HN 0.188 nan 8.240 nan 0.000 0.520 233 Y N 2.021 122.319 120.300 -0.004 0.000 2.369 233 Y HA 0.459 5.009 4.550 0.000 0.000 0.337 233 Y C 0.157 176.056 175.900 -0.002 0.000 0.961 233 Y CA -0.777 57.322 58.100 -0.002 0.000 1.186 233 Y CB 0.657 39.117 38.460 0.000 0.000 1.139 233 Y HN 0.306 nan 8.280 nan 0.000 0.494 234 V N 3.221 123.169 119.914 0.056 0.000 2.713 234 V HA 0.359 4.479 4.120 0.000 0.000 0.307 234 V C -0.496 175.625 176.094 0.045 0.000 1.052 234 V CA -1.292 61.032 62.300 0.041 0.000 0.967 234 V CB 1.774 33.599 31.823 0.003 0.000 1.019 234 V HN 0.553 nan 8.190 nan 0.000 0.459 235 E N 2.278 122.501 120.200 0.039 0.000 2.152 235 E HA 0.523 4.873 4.350 0.000 0.000 0.285 235 E C -0.538 176.074 176.600 0.019 0.000 1.043 235 E CA -0.122 56.298 56.400 0.034 0.000 0.839 235 E CB 1.097 30.814 29.700 0.030 0.000 1.069 235 E HN 0.377 nan 8.360 nan 0.000 0.399 236 V N 0.000 119.924 119.914 0.017 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.305 62.300 0.008 0.000 1.235 236 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556