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 1ymp_1_A DATA FIRST_RESID 107 DATA SEQUENCE RATDLDARMH DGTTPLILAA RLALEGMLED LINSHADVNA VDDLGKSALH DATA SEQUENCE WAAAVNNVDA AVVLLKNGAN KDMQNNKEET PLFLAAREGS YETAKVLLDH DATA SEQUENCE FANRDITDHM DRLPRDIAQE RMHHDIVRLL D 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 107 R HA 0.000 nan 4.340 nan 0.000 0.208 107 R C 0.000 176.295 176.300 -0.008 0.000 0.893 107 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 107 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 108 A N -0.437 122.379 122.820 -0.007 0.000 2.208 108 A HA 0.413 4.733 4.320 -0.000 0.000 0.209 108 A C 2.246 179.824 177.584 -0.009 0.000 1.161 108 A CA 1.869 53.900 52.037 -0.009 0.000 0.782 108 A CB -0.228 18.767 19.000 -0.008 0.000 0.816 108 A HN 1.129 nan 8.150 nan 0.000 0.477 109 T N -2.034 112.515 114.554 -0.008 0.000 3.100 109 T HA 0.294 4.644 4.350 -0.000 0.000 0.253 109 T C 1.372 176.067 174.700 -0.009 0.000 1.118 109 T CA 1.380 63.476 62.100 -0.007 0.000 1.058 109 T CB -0.744 68.121 68.868 -0.005 0.000 0.953 109 T HN 0.535 nan 8.240 nan 0.000 0.515 110 D N 0.408 120.801 120.400 -0.011 0.000 2.350 110 D HA 0.355 4.995 4.640 -0.000 0.000 0.216 110 D C 1.914 178.204 176.300 -0.017 0.000 0.968 110 D CA 1.032 55.024 54.000 -0.013 0.000 0.894 110 D CB -0.904 39.889 40.800 -0.013 0.000 0.909 110 D HN 0.657 nan 8.370 nan 0.000 0.520 111 L N -0.596 120.617 121.223 -0.016 0.000 2.713 111 L HA 0.268 4.608 4.340 -0.000 0.000 0.245 111 L C 1.389 178.247 176.870 -0.020 0.000 1.169 111 L CA 0.974 55.802 54.840 -0.020 0.000 0.962 111 L CB -0.937 41.111 42.059 -0.018 0.000 1.161 111 L HN 0.255 nan 8.230 nan 0.000 0.427 112 D N 0.757 121.146 120.400 -0.018 0.000 2.561 112 D HA 0.430 5.070 4.640 -0.000 0.000 0.232 112 D C 0.920 177.206 176.300 -0.023 0.000 1.198 112 D CA 0.699 54.689 54.000 -0.016 0.000 0.826 112 D CB 0.634 41.428 40.800 -0.011 0.000 0.992 112 D HN 0.685 nan 8.370 nan 0.000 0.490 113 A N 0.813 123.615 122.820 -0.030 0.000 2.462 113 A HA 0.356 4.676 4.320 -0.000 0.000 0.243 113 A C 0.650 178.204 177.584 -0.050 0.000 1.076 113 A CA 0.109 52.121 52.037 -0.042 0.000 0.773 113 A CB 0.762 19.735 19.000 -0.044 0.000 1.010 113 A HN 0.192 nan 8.150 nan 0.000 0.493 114 R N 0.833 121.295 120.500 -0.063 0.000 2.960 114 R HA 0.644 4.984 4.340 -0.000 0.000 0.249 114 R C -0.317 175.919 176.300 -0.106 0.000 1.192 114 R CA -0.911 55.148 56.100 -0.069 0.000 1.035 114 R CB 1.279 31.549 30.300 -0.050 0.000 1.234 114 R HN 0.791 nan 8.270 nan 0.000 0.493 115 M N 0.428 119.970 119.600 -0.097 0.000 2.363 115 M HA 0.222 4.702 4.480 -0.000 0.000 0.280 115 M C 1.287 177.518 176.300 -0.116 0.000 1.182 115 M CA -0.556 54.671 55.300 -0.121 0.000 0.974 115 M CB 0.553 33.114 32.600 -0.066 0.000 1.452 115 M HN 0.551 nan 8.290 nan 0.000 0.507 116 H N 0.921 119.977 119.070 -0.023 0.000 2.387 116 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 116 H C 0.920 176.240 175.328 -0.014 0.000 1.099 116 H CA 1.994 58.032 56.048 -0.017 0.000 1.315 116 H CB -0.221 29.532 29.762 -0.015 0.000 1.380 116 H HN 0.643 nan 8.280 nan 0.000 0.513 117 D N -1.035 119.421 120.400 0.094 0.000 2.325 117 D HA 0.088 4.728 4.640 -0.000 0.000 0.234 117 D C 1.492 177.807 176.300 0.024 0.000 1.122 117 D CA 0.575 54.605 54.000 0.051 0.000 0.850 117 D CB -0.311 40.512 40.800 0.039 0.000 0.921 117 D HN 0.402 nan 8.370 nan 0.000 0.513 118 G N -0.349 108.455 108.800 0.006 0.000 2.179 118 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 118 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 118 G C 0.479 175.368 174.900 -0.018 0.000 0.977 118 G CA 0.404 45.502 45.100 -0.004 0.000 0.641 118 G HN 0.487 nan 8.290 nan 0.000 0.533 119 T N 1.753 116.282 114.554 -0.042 0.000 2.930 119 T HA 0.496 4.846 4.350 -0.000 0.000 0.306 119 T C 0.839 175.497 174.700 -0.069 0.000 1.045 119 T CA 0.921 62.973 62.100 -0.080 0.000 1.134 119 T CB 1.358 70.145 68.868 -0.134 0.000 0.961 119 T HN 1.066 nan 8.240 nan 0.000 0.545 120 T N -0.029 114.486 114.554 -0.066 0.000 2.926 120 T HA 0.476 4.826 4.350 -0.000 0.000 0.289 120 T C -2.235 172.430 174.700 -0.059 0.000 1.054 120 T CA -2.204 59.865 62.100 -0.050 0.000 1.015 120 T CB 1.525 70.377 68.868 -0.026 0.000 1.167 120 T HN 0.107 nan 8.240 nan 0.000 0.526 121 P HA -0.061 nan 4.420 nan 0.000 0.216 121 P C 1.605 178.883 177.300 -0.036 0.000 1.153 121 P CA 0.405 63.479 63.100 -0.043 0.000 0.858 121 P CB -0.006 31.675 31.700 -0.032 0.000 0.789 122 L N -0.717 120.493 121.223 -0.022 0.000 1.976 122 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 122 L C 2.284 179.150 176.870 -0.007 0.000 1.071 122 L CA 1.753 56.590 54.840 -0.006 0.000 0.746 122 L CB -1.301 40.763 42.059 0.009 0.000 0.890 122 L HN -0.105 nan 8.230 nan 0.000 0.432 123 I N -1.313 119.248 120.570 -0.016 0.000 2.264 123 I HA -0.355 3.815 4.170 -0.000 0.000 0.248 123 I C 2.442 178.484 176.117 -0.125 0.000 1.111 123 I CA 1.125 62.401 61.300 -0.040 0.000 1.382 123 I CB -0.268 37.681 38.000 -0.084 0.000 1.060 123 I HN 0.291 nan 8.210 nan 0.000 0.418 124 L N 0.375 121.522 121.223 -0.127 0.000 1.994 124 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 124 L C 2.892 179.712 176.870 -0.083 0.000 1.071 124 L CA 1.564 56.322 54.840 -0.137 0.000 0.745 124 L CB -0.610 41.387 42.059 -0.104 0.000 0.892 124 L HN 0.257 nan 8.230 nan 0.000 0.431 125 A N -0.178 122.613 122.820 -0.048 0.000 1.892 125 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 125 A C 2.414 179.997 177.584 -0.002 0.000 1.188 125 A CA 2.104 54.129 52.037 -0.021 0.000 0.631 125 A CB -0.844 18.149 19.000 -0.012 0.000 0.822 125 A HN 0.493 nan 8.150 nan 0.000 0.447 126 A N -0.484 122.346 122.820 0.015 0.000 1.821 126 A HA -0.180 4.139 4.320 -0.000 0.000 0.215 126 A C 2.244 179.867 177.584 0.064 0.000 1.216 126 A CA 1.919 53.991 52.037 0.059 0.000 0.615 126 A CB -0.834 18.234 19.000 0.113 0.000 0.862 126 A HN 0.509 nan 8.150 nan 0.000 0.450 127 R N -0.154 120.383 120.500 0.062 0.000 2.165 127 R HA -0.201 4.139 4.340 -0.000 0.000 0.254 127 R C 1.627 177.934 176.300 0.011 0.000 1.153 127 R CA 2.198 58.324 56.100 0.043 0.000 0.971 127 R CB -0.546 29.621 30.300 -0.223 0.000 0.878 127 R HN 0.581 nan 8.270 nan 0.000 0.449 128 L N 0.185 121.393 121.223 -0.025 0.000 2.592 128 L HA 0.215 4.555 4.340 -0.000 0.000 0.227 128 L C 0.898 177.768 176.870 0.001 0.000 1.127 128 L CA 0.344 55.173 54.840 -0.018 0.000 0.884 128 L CB -0.014 42.022 42.059 -0.039 0.000 1.065 128 L HN 0.291 nan 8.230 nan 0.000 0.457 129 A N 1.230 124.058 122.820 0.014 0.000 2.466 129 A HA -0.207 4.113 4.320 -0.000 0.000 0.295 129 A C 0.042 177.630 177.584 0.006 0.000 1.465 129 A CA 0.506 52.553 52.037 0.017 0.000 0.744 129 A CB -2.155 16.858 19.000 0.022 0.000 1.098 129 A HN 0.364 nan 8.150 nan 0.000 0.402 130 L N 0.080 121.303 121.223 0.000 0.000 2.270 130 L HA 0.482 4.822 4.340 -0.000 0.000 0.286 130 L C 1.802 178.672 176.870 -0.001 0.000 1.059 130 L CA 0.090 54.928 54.840 -0.003 0.000 0.839 130 L CB 0.541 42.594 42.059 -0.010 0.000 1.221 130 L HN 0.845 nan 8.230 nan 0.000 0.431 131 E N 3.271 123.471 120.200 0.001 0.000 2.196 131 E HA -0.291 4.058 4.350 -0.000 0.000 0.222 131 E C 1.777 178.378 176.600 0.001 0.000 1.072 131 E CA 2.268 58.669 56.400 0.002 0.000 0.902 131 E CB -1.032 28.669 29.700 0.001 0.000 0.780 131 E HN 0.907 nan 8.360 nan 0.000 0.467 132 G N -0.047 108.753 108.800 -0.002 0.000 2.486 132 G HA2 0.071 4.031 3.960 -0.000 0.000 0.210 132 G HA3 0.071 4.031 3.960 -0.000 0.000 0.210 132 G C 1.939 176.838 174.900 -0.003 0.000 1.168 132 G CA 1.539 46.637 45.100 -0.002 0.000 0.820 132 G HN 0.710 nan 8.290 nan 0.000 0.544 133 M N 0.048 119.645 119.600 -0.005 0.000 2.327 133 M HA -0.007 4.473 4.480 -0.000 0.000 0.258 133 M C 2.236 178.533 176.300 -0.004 0.000 1.079 133 M CA 1.319 56.615 55.300 -0.007 0.000 1.056 133 M CB -0.742 31.852 32.600 -0.011 0.000 1.387 133 M HN 0.119 nan 8.290 nan 0.000 0.423 134 L N 0.357 121.580 121.223 -0.001 0.000 2.005 134 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 134 L C 2.787 179.658 176.870 0.001 0.000 1.072 134 L CA 1.667 56.508 54.840 0.002 0.000 0.744 134 L CB -0.610 41.452 42.059 0.006 0.000 0.895 134 L HN 0.423 nan 8.230 nan 0.000 0.433 135 E N -0.169 120.031 120.200 0.000 0.000 2.072 135 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 135 E C 1.729 178.329 176.600 -0.001 0.000 0.985 135 E CA 1.079 57.478 56.400 -0.000 0.000 0.801 135 E CB 0.139 29.839 29.700 -0.000 0.000 0.750 135 E HN 0.406 nan 8.360 nan 0.000 0.452 136 D N 0.651 121.049 120.400 -0.002 0.000 2.103 136 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 136 D C 2.124 178.421 176.300 -0.004 0.000 0.997 136 D CA 1.105 55.103 54.000 -0.004 0.000 0.833 136 D CB -0.371 40.426 40.800 -0.005 0.000 0.961 136 D HN 0.208 nan 8.370 nan 0.000 0.447 137 L N 0.420 121.641 121.223 -0.004 0.000 2.046 137 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 137 L C 2.631 179.500 176.870 -0.002 0.000 1.077 137 L CA 0.779 55.617 54.840 -0.004 0.000 0.747 137 L CB -0.358 41.698 42.059 -0.005 0.000 0.896 137 L HN 0.048 nan 8.230 nan 0.000 0.432 138 I N -0.107 120.463 120.570 -0.000 0.000 2.286 138 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 138 I C 1.847 177.964 176.117 -0.000 0.000 1.104 138 I CA 0.962 62.263 61.300 0.000 0.000 1.397 138 I CB -0.404 37.596 38.000 -0.000 0.000 1.072 138 I HN 0.324 nan 8.210 nan 0.000 0.417 139 N N 0.471 119.170 118.700 -0.001 0.000 2.512 139 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 139 N C 1.410 176.919 175.510 -0.001 0.000 1.073 139 N CA 0.725 53.774 53.050 -0.001 0.000 0.911 139 N CB 0.004 38.491 38.487 -0.001 0.000 0.964 139 N HN 0.154 nan 8.380 nan 0.000 0.447 140 S N -1.261 114.437 115.700 -0.002 0.000 2.557 140 S HA 0.094 4.564 4.470 -0.000 0.000 0.223 140 S C 0.625 175.223 174.600 -0.002 0.000 0.969 140 S CA 0.481 58.680 58.200 -0.003 0.000 0.927 140 S CB -0.482 62.716 63.200 -0.004 0.000 0.806 140 S HN 0.686 nan 8.310 nan 0.000 0.489 141 H N -0.968 118.101 119.070 -0.001 0.000 2.941 141 H HA -0.052 4.504 4.556 -0.000 0.000 0.279 141 H C 0.378 175.706 175.328 0.000 0.000 1.247 141 H CA 0.458 56.506 56.048 0.000 0.000 1.129 141 H CB -2.341 27.421 29.762 -0.000 0.000 1.313 141 H HN 0.804 nan 8.280 nan 0.000 0.384 142 A N 0.885 123.705 122.820 -0.000 0.000 2.477 142 A HA 0.458 4.778 4.320 -0.000 0.000 0.246 142 A C 0.762 178.348 177.584 0.004 0.000 1.078 142 A CA 0.489 52.526 52.037 0.000 0.000 0.770 142 A CB 0.277 19.277 19.000 -0.001 0.000 1.011 142 A HN 0.992 nan 8.150 nan 0.000 0.494 143 D N 2.532 122.935 120.400 0.005 0.000 2.479 143 D HA -0.064 4.576 4.640 -0.000 0.000 0.257 143 D C 0.881 177.189 176.300 0.014 0.000 1.230 143 D CA 0.480 54.486 54.000 0.009 0.000 0.912 143 D CB 0.710 41.515 40.800 0.009 0.000 1.130 143 D HN 0.206 nan 8.370 nan 0.000 0.515 144 V N 4.460 124.383 119.914 0.015 0.000 3.380 144 V HA -0.051 4.069 4.120 -0.000 0.000 0.268 144 V C 0.862 176.975 176.094 0.032 0.000 1.168 144 V CA 0.846 63.158 62.300 0.020 0.000 1.156 144 V CB -0.370 31.460 31.823 0.011 0.000 0.785 144 V HN 0.457 nan 8.190 nan 0.000 0.487 145 N N 0.902 119.621 118.700 0.032 0.000 2.328 145 N HA 0.353 5.093 4.740 -0.000 0.000 0.247 145 N C 0.202 175.739 175.510 0.044 0.000 1.165 145 N CA 0.486 53.562 53.050 0.044 0.000 0.873 145 N CB 0.807 39.316 38.487 0.036 0.000 1.125 145 N HN 0.448 nan 8.380 nan 0.000 0.513 146 A N 0.211 123.055 122.820 0.039 0.000 2.445 146 A HA 0.467 4.787 4.320 -0.000 0.000 0.242 146 A C 0.199 177.811 177.584 0.046 0.000 1.075 146 A CA 0.079 52.136 52.037 0.032 0.000 0.777 146 A CB 0.545 19.558 19.000 0.022 0.000 1.013 146 A HN 0.007 nan 8.150 nan 0.000 0.493 147 V N 2.437 122.371 119.914 0.033 0.000 2.876 147 V HA 0.361 4.481 4.120 -0.000 0.000 0.312 147 V C -0.474 175.641 176.094 0.034 0.000 1.085 147 V CA -0.690 61.631 62.300 0.035 0.000 0.945 147 V CB 2.089 33.916 31.823 0.006 0.000 1.017 147 V HN 1.097 nan 8.190 nan 0.000 0.428 148 D N 1.042 121.480 120.400 0.064 0.000 2.398 148 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 148 D C 0.580 176.903 176.300 0.038 0.000 1.227 148 D CA -0.445 53.590 54.000 0.059 0.000 0.980 148 D CB 0.507 41.374 40.800 0.112 0.000 1.106 148 D HN 0.424 nan 8.370 nan 0.000 0.493 149 D N -0.743 119.677 120.400 0.033 0.000 2.239 149 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 149 D C 1.529 177.834 176.300 0.008 0.000 0.993 149 D CA 1.009 55.020 54.000 0.019 0.000 0.874 149 D CB -0.130 40.684 40.800 0.024 0.000 0.922 149 D HN 0.403 nan 8.370 nan 0.000 0.464 150 L N -1.328 119.908 121.223 0.022 0.000 2.554 150 L HA 0.194 4.534 4.340 -0.000 0.000 0.226 150 L C 1.433 178.261 176.870 -0.071 0.000 1.137 150 L CA 0.423 55.256 54.840 -0.012 0.000 0.863 150 L CB -0.260 41.813 42.059 0.025 0.000 0.985 150 L HN 0.140 nan 8.230 nan 0.000 0.451 151 G N 0.918 109.679 108.800 -0.066 0.000 2.142 151 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.225 151 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.225 151 G C 0.047 174.788 174.900 -0.266 0.000 1.015 151 G CA -0.224 44.803 45.100 -0.122 0.000 0.716 151 G HN 0.357 nan 8.290 nan 0.000 0.508 152 K N 0.877 121.149 120.400 -0.213 0.000 2.185 152 K HA 0.581 4.901 4.320 -0.000 0.000 0.269 152 K C 0.651 177.212 176.600 -0.065 0.000 0.987 152 K CA 0.075 56.125 56.287 -0.396 0.000 0.865 152 K CB 1.651 34.020 32.500 -0.217 0.000 1.090 152 K HN 0.396 nan 8.250 nan 0.000 0.450 153 S N 1.346 117.056 115.700 0.017 0.000 2.713 153 S HA 0.377 4.847 4.470 -0.000 0.000 0.283 153 S C 1.278 176.085 174.600 0.345 0.000 1.161 153 S CA -0.213 58.148 58.200 0.270 0.000 0.999 153 S CB 1.609 65.006 63.200 0.329 0.000 1.039 153 S HN 0.633 nan 8.310 nan 0.000 0.548 154 A N 0.958 123.923 122.820 0.241 0.000 1.873 154 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 154 A C 2.116 179.834 177.584 0.222 0.000 1.193 154 A CA 1.868 54.037 52.037 0.221 0.000 0.629 154 A CB -1.355 17.717 19.000 0.120 0.000 0.826 154 A HN 0.959 nan 8.150 nan 0.000 0.447 155 L N -0.609 120.703 121.223 0.149 0.000 2.043 155 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 155 L C 2.251 179.155 176.870 0.057 0.000 1.075 155 L CA 2.610 57.488 54.840 0.064 0.000 0.752 155 L CB -0.936 41.113 42.059 -0.016 0.000 0.891 155 L HN 0.583 nan 8.230 nan 0.000 0.432 156 H N -2.283 116.799 119.070 0.020 0.000 2.253 156 H HA -0.208 4.348 4.556 -0.000 0.000 0.296 156 H C 1.869 177.153 175.328 -0.074 0.000 1.067 156 H CA 2.827 58.828 56.048 -0.078 0.000 1.245 156 H CB -0.807 28.834 29.762 -0.202 0.000 1.364 156 H HN 0.376 nan 8.280 nan 0.000 0.494 157 W N 0.685 122.092 121.300 0.180 0.000 2.313 157 W HA -0.259 4.401 4.660 -0.000 0.000 0.293 157 W C 2.767 179.324 176.519 0.062 0.000 1.216 157 W CA 1.266 58.667 57.345 0.093 0.000 1.223 157 W CB -0.250 29.246 29.460 0.060 0.000 1.138 157 W HN 0.259 nan 8.180 nan 0.000 0.535 158 A N -0.085 122.897 122.820 0.270 0.000 1.930 158 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 158 A C 1.990 179.637 177.584 0.106 0.000 1.175 158 A CA 1.972 54.105 52.037 0.160 0.000 0.627 158 A CB -1.173 17.888 19.000 0.101 0.000 0.815 158 A HN 0.194 nan 8.150 nan 0.000 0.443 159 A N 0.144 123.007 122.820 0.071 0.000 1.832 159 A HA 0.171 4.491 4.320 -0.000 0.000 0.214 159 A C 2.563 180.170 177.584 0.039 0.000 1.200 159 A CA 2.329 54.384 52.037 0.030 0.000 0.610 159 A CB -1.422 17.574 19.000 -0.007 0.000 0.842 159 A HN 1.218 nan 8.150 nan 0.000 0.444 160 A N -0.233 122.602 122.820 0.025 0.000 1.906 160 A HA -0.235 4.085 4.320 -0.000 0.000 0.222 160 A C 2.265 179.894 177.584 0.076 0.000 1.282 160 A CA 3.404 55.451 52.037 0.017 0.000 0.675 160 A CB -1.591 17.360 19.000 -0.083 0.000 0.838 160 A HN 1.396 nan 8.150 nan 0.000 0.469 161 V N -3.499 116.495 119.914 0.135 0.000 3.573 161 V HA 0.158 4.278 4.120 -0.000 0.000 0.270 161 V C 0.720 176.855 176.094 0.068 0.000 1.221 161 V CA 1.197 63.568 62.300 0.118 0.000 1.163 161 V CB -1.441 30.474 31.823 0.153 0.000 0.847 161 V HN 0.780 nan 8.190 nan 0.000 0.468 162 N N 1.797 120.529 118.700 0.053 0.000 2.756 162 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 162 N C -0.151 175.377 175.510 0.031 0.000 1.062 162 N CA 0.946 54.013 53.050 0.028 0.000 0.696 162 N CB -2.258 36.233 38.487 0.007 0.000 0.946 162 N HN 0.788 nan 8.380 nan 0.000 0.548 163 N N 0.272 118.998 118.700 0.043 0.000 3.250 163 N HA 0.196 4.936 4.740 -0.000 0.000 0.307 163 N C 1.273 176.800 175.510 0.028 0.000 1.355 163 N CA 0.103 53.175 53.050 0.037 0.000 1.192 163 N CB -0.150 38.367 38.487 0.050 0.000 1.478 163 N HN 0.181 nan 8.380 nan 0.000 0.543 164 V N 0.601 120.527 119.914 0.020 0.000 2.251 164 V HA -0.434 3.686 4.120 -0.000 0.000 0.259 164 V C 1.681 177.785 176.094 0.017 0.000 1.078 164 V CA 2.419 64.729 62.300 0.017 0.000 1.072 164 V CB -0.448 31.382 31.823 0.012 0.000 0.681 164 V HN 0.528 nan 8.190 nan 0.000 0.454 165 D N 0.098 120.508 120.400 0.015 0.000 2.177 165 D HA -0.253 4.387 4.640 -0.000 0.000 0.189 165 D C 2.201 178.508 176.300 0.012 0.000 1.002 165 D CA 2.140 56.148 54.000 0.013 0.000 0.845 165 D CB -0.730 40.076 40.800 0.011 0.000 0.960 165 D HN 0.528 nan 8.370 nan 0.000 0.447 166 A N 1.423 124.253 122.820 0.015 0.000 1.869 166 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 166 A C 2.424 180.012 177.584 0.007 0.000 1.203 166 A CA 3.339 55.386 52.037 0.016 0.000 0.638 166 A CB -1.157 17.861 19.000 0.030 0.000 0.831 166 A HN 0.297 nan 8.150 nan 0.000 0.450 167 A N -0.836 121.989 122.820 0.009 0.000 1.958 167 A HA -0.092 4.228 4.320 -0.000 0.000 0.221 167 A C 2.266 179.826 177.584 -0.040 0.000 1.178 167 A CA 2.182 54.212 52.037 -0.011 0.000 0.642 167 A CB -1.111 17.888 19.000 -0.001 0.000 0.816 167 A HN 0.483 nan 8.150 nan 0.000 0.453 168 V N -0.541 119.366 119.914 -0.013 0.000 2.223 168 V HA -0.261 3.859 4.120 -0.000 0.000 0.244 168 V C 2.578 178.649 176.094 -0.038 0.000 1.045 168 V CA 2.160 64.456 62.300 -0.006 0.000 1.000 168 V CB -1.009 30.830 31.823 0.026 0.000 0.635 168 V HN 0.392 nan 8.190 nan 0.000 0.445 169 V N 0.074 119.976 119.914 -0.019 0.000 2.295 169 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 169 V C 2.835 178.907 176.094 -0.036 0.000 1.049 169 V CA 2.403 64.691 62.300 -0.020 0.000 1.024 169 V CB -1.119 30.701 31.823 -0.006 0.000 0.648 169 V HN 0.601 nan 8.190 nan 0.000 0.447 170 L N -0.833 120.369 121.223 -0.034 0.000 2.081 170 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 170 L C 2.436 179.263 176.870 -0.072 0.000 1.080 170 L CA 2.615 57.435 54.840 -0.035 0.000 0.754 170 L CB -1.417 40.633 42.059 -0.017 0.000 0.893 170 L HN 0.371 nan 8.230 nan 0.000 0.433 171 L N -0.950 120.194 121.223 -0.132 0.000 2.005 171 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 171 L C 2.817 179.585 176.870 -0.170 0.000 1.072 171 L CA 1.927 56.627 54.840 -0.233 0.000 0.744 171 L CB -0.554 41.200 42.059 -0.509 0.000 0.895 171 L HN 0.598 nan 8.230 nan 0.000 0.433 172 K N 0.132 120.456 120.400 -0.126 0.000 2.362 172 K HA -0.173 4.147 4.320 -0.000 0.000 0.202 172 K C 0.580 177.162 176.600 -0.031 0.000 1.045 172 K CA 1.220 57.477 56.287 -0.050 0.000 0.936 172 K CB 0.020 32.511 32.500 -0.016 0.000 0.747 172 K HN 0.362 nan 8.250 nan 0.000 0.467 173 N N -0.341 118.337 118.700 -0.037 0.000 2.467 173 N HA 0.085 4.825 4.740 -0.000 0.000 0.278 173 N C -0.136 175.363 175.510 -0.017 0.000 1.306 173 N CA 0.627 53.666 53.050 -0.020 0.000 0.905 173 N CB 1.468 39.947 38.487 -0.013 0.000 1.236 173 N HN 0.389 nan 8.380 nan 0.000 0.509 174 G N 0.488 109.273 108.800 -0.024 0.000 2.157 174 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.248 174 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.248 174 G C 0.324 175.215 174.900 -0.016 0.000 0.979 174 G CA 0.046 45.137 45.100 -0.015 0.000 0.650 174 G HN 0.564 nan 8.290 nan 0.000 0.529 175 A N 0.287 123.090 122.820 -0.030 0.000 2.524 175 A HA 0.469 4.789 4.320 -0.000 0.000 0.250 175 A C 0.811 178.381 177.584 -0.024 0.000 1.078 175 A CA 0.528 52.552 52.037 -0.021 0.000 0.761 175 A CB 0.181 19.162 19.000 -0.032 0.000 1.012 175 A HN 0.937 nan 8.150 nan 0.000 0.500 176 N N 2.361 121.060 118.700 -0.002 0.000 2.412 176 N HA -0.061 4.679 4.740 -0.000 0.000 0.279 176 N C 1.210 176.706 175.510 -0.023 0.000 1.287 176 N CA 0.457 53.508 53.050 0.001 0.000 0.948 176 N CB 0.440 38.941 38.487 0.023 0.000 1.255 176 N HN 0.729 nan 8.380 nan 0.000 0.485 177 K N 1.999 122.379 120.400 -0.034 0.000 2.147 177 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 177 K C -0.099 176.470 176.600 -0.051 0.000 1.049 177 K CA 1.120 57.374 56.287 -0.054 0.000 0.936 177 K CB 0.264 32.744 32.500 -0.034 0.000 0.722 177 K HN 0.297 nan 8.250 nan 0.000 0.446 178 D N 0.779 121.169 120.400 -0.016 0.000 2.491 178 D HA 0.113 4.753 4.640 -0.000 0.000 0.228 178 D C -0.260 176.041 176.300 0.002 0.000 1.183 178 D CA -0.033 53.964 54.000 -0.005 0.000 0.827 178 D CB 0.152 40.965 40.800 0.022 0.000 0.989 178 D HN 0.262 nan 8.370 nan 0.000 0.494 179 M N 1.159 120.755 119.600 -0.006 0.000 2.238 179 M HA -0.008 4.472 4.480 -0.000 0.000 0.350 179 M C 0.042 176.438 176.300 0.159 0.000 1.321 179 M CA 0.604 55.954 55.300 0.083 0.000 1.097 179 M CB 0.529 33.232 32.600 0.171 0.000 1.713 179 M HN -0.176 nan 8.290 nan 0.000 0.455 180 Q N 2.857 122.733 119.800 0.126 0.000 2.274 180 Q HA 0.292 4.632 4.340 -0.000 0.000 0.260 180 Q C -0.417 175.606 176.000 0.037 0.000 0.974 180 Q CA -1.033 54.828 55.803 0.097 0.000 0.876 180 Q CB 1.369 30.117 28.738 0.016 0.000 1.297 180 Q HN 0.682 nan 8.270 nan 0.000 0.446 181 N N 1.004 119.676 118.700 -0.047 0.000 2.495 181 N HA 0.088 4.828 4.740 -0.000 0.000 0.294 181 N C 0.284 175.716 175.510 -0.130 0.000 1.276 181 N CA -0.414 52.528 53.050 -0.179 0.000 0.973 181 N CB 0.149 38.452 38.487 -0.305 0.000 1.143 181 N HN 0.332 nan 8.380 nan 0.000 0.589 182 N N -0.246 118.372 118.700 -0.137 0.000 2.094 182 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 182 N C 0.465 175.885 175.510 -0.149 0.000 1.023 182 N CA 1.381 54.359 53.050 -0.120 0.000 0.857 182 N CB -0.270 38.148 38.487 -0.115 0.000 1.013 182 N HN 0.605 nan 8.380 nan 0.000 0.426 183 K N 0.854 121.136 120.400 -0.197 0.000 2.522 183 K HA 0.085 4.405 4.320 -0.000 0.000 0.194 183 K C -0.311 176.196 176.600 -0.155 0.000 1.026 183 K CA 0.028 56.169 56.287 -0.242 0.000 1.119 183 K CB 0.194 32.519 32.500 -0.293 0.000 0.856 183 K HN 0.148 nan 8.250 nan 0.000 0.513 184 E N 0.860 120.982 120.200 -0.131 0.000 2.722 184 E HA -0.216 4.134 4.350 -0.000 0.000 0.265 184 E C -1.186 175.289 176.600 -0.209 0.000 1.081 184 E CA 0.766 57.099 56.400 -0.111 0.000 0.781 184 E CB -1.038 28.624 29.700 -0.063 0.000 1.372 184 E HN 0.470 nan 8.360 nan 0.000 0.423 185 E N 0.652 120.681 120.200 -0.285 0.000 2.174 185 E HA 0.320 4.670 4.350 -0.000 0.000 0.282 185 E C 0.412 176.968 176.600 -0.074 0.000 0.992 185 E CA -0.115 55.987 56.400 -0.495 0.000 0.803 185 E CB 1.285 30.601 29.700 -0.639 0.000 1.090 185 E HN 0.213 nan 8.360 nan 0.000 0.396 186 T N -0.415 114.130 114.554 -0.014 0.000 2.824 186 T HA 0.203 4.553 4.350 -0.000 0.000 0.277 186 T C -1.921 172.712 174.700 -0.112 0.000 0.975 186 T CA -1.970 60.115 62.100 -0.025 0.000 0.966 186 T CB 1.194 70.059 68.868 -0.005 0.000 1.054 186 T HN 0.036 nan 8.240 nan 0.000 0.533 187 P HA -0.062 nan 4.420 nan 0.000 0.215 187 P C 1.737 179.001 177.300 -0.059 0.000 1.153 187 P CA 0.394 63.309 63.100 -0.309 0.000 0.853 187 P CB -0.084 31.398 31.700 -0.364 0.000 0.788 188 L N -1.367 119.843 121.223 -0.021 0.000 1.971 188 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 188 L C 2.246 179.166 176.870 0.084 0.000 1.072 188 L CA 1.798 56.656 54.840 0.030 0.000 0.758 188 L CB -1.510 40.574 42.059 0.042 0.000 0.889 188 L HN -0.114 nan 8.230 nan 0.000 0.433 189 F N -0.258 119.673 119.950 -0.031 0.000 2.032 189 F HA -0.371 4.155 4.527 -0.000 0.000 0.297 189 F C 2.226 178.019 175.800 -0.011 0.000 1.125 189 F CA 2.411 60.405 58.000 -0.011 0.000 1.202 189 F CB -0.385 38.614 39.000 -0.000 0.000 0.958 189 F HN 0.066 nan 8.300 nan 0.000 0.491 190 L N -0.163 121.289 121.223 0.381 0.000 2.129 190 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 190 L C 2.760 179.675 176.870 0.074 0.000 1.087 190 L CA 1.025 55.987 54.840 0.204 0.000 0.757 190 L CB -1.437 40.664 42.059 0.071 0.000 0.896 190 L HN 0.350 nan 8.230 nan 0.000 0.434 191 A N 0.440 123.286 122.820 0.044 0.000 1.859 191 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 191 A C 2.553 180.140 177.584 0.005 0.000 1.198 191 A CA 2.175 54.218 52.037 0.012 0.000 0.629 191 A CB -0.908 18.093 19.000 0.001 0.000 0.830 191 A HN 0.409 nan 8.150 nan 0.000 0.446 192 A N -0.542 122.265 122.820 -0.023 0.000 1.844 192 A HA -0.244 4.076 4.320 -0.000 0.000 0.214 192 A C 2.169 179.802 177.584 0.081 0.000 1.217 192 A CA 2.469 54.493 52.037 -0.022 0.000 0.644 192 A CB -0.997 17.909 19.000 -0.157 0.000 0.850 192 A HN 0.592 nan 8.150 nan 0.000 0.456 193 R N -0.821 119.644 120.500 -0.058 0.000 2.270 193 R HA -0.287 4.053 4.340 -0.000 0.000 0.260 193 R C 1.583 177.970 176.300 0.144 0.000 1.127 193 R CA 2.403 58.494 56.100 -0.014 0.000 0.969 193 R CB -0.338 29.978 30.300 0.027 0.000 0.918 193 R HN 0.631 nan 8.270 nan 0.000 0.455 194 E N -1.683 118.609 120.200 0.153 0.000 2.364 194 E HA 0.096 4.446 4.350 -0.000 0.000 0.196 194 E C 0.935 177.540 176.600 0.008 0.000 0.990 194 E CA 0.892 57.379 56.400 0.146 0.000 0.886 194 E CB 0.638 30.377 29.700 0.065 0.000 0.866 194 E HN 0.615 nan 8.360 nan 0.000 0.493 195 G N 1.927 110.681 108.800 -0.077 0.000 2.325 195 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.248 195 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.248 195 G C 0.053 174.833 174.900 -0.200 0.000 1.108 195 G CA 0.333 45.195 45.100 -0.397 0.000 0.881 195 G HN 0.102 nan 8.290 nan 0.000 0.494 196 S N 0.150 115.797 115.700 -0.088 0.000 3.697 196 S HA 0.491 4.961 4.470 -0.000 0.000 0.207 196 S C 2.004 176.577 174.600 -0.044 0.000 1.459 196 S CA 0.592 58.761 58.200 -0.051 0.000 1.122 196 S CB -0.746 62.444 63.200 -0.016 0.000 1.311 196 S HN 1.369 nan 8.310 nan 0.000 0.487 197 Y N 1.950 122.212 120.300 -0.063 0.000 1.844 197 Y HA -0.404 4.146 4.550 -0.000 0.000 0.223 197 Y C 2.159 178.045 175.900 -0.023 0.000 1.102 197 Y CA 2.603 60.678 58.100 -0.042 0.000 1.022 197 Y CB -1.687 36.746 38.460 -0.044 0.000 0.874 197 Y HN 0.508 nan 8.280 nan 0.000 0.522 198 E N -0.596 119.592 120.200 -0.020 0.000 2.136 198 E HA -0.207 4.143 4.350 -0.000 0.000 0.208 198 E C 1.938 178.536 176.600 -0.004 0.000 1.035 198 E CA 2.528 58.922 56.400 -0.011 0.000 0.838 198 E CB -0.875 28.820 29.700 -0.009 0.000 0.748 198 E HN 0.744 nan 8.360 nan 0.000 0.459 199 T N -0.289 114.263 114.554 -0.003 0.000 2.904 199 T HA 0.008 4.358 4.350 -0.000 0.000 0.267 199 T C 1.830 176.533 174.700 0.005 0.000 1.059 199 T CA 0.962 63.065 62.100 0.004 0.000 1.137 199 T CB -0.194 68.678 68.868 0.006 0.000 0.879 199 T HN 0.322 nan 8.240 nan 0.000 0.467 200 A N 1.591 124.409 122.820 -0.002 0.000 1.969 200 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 200 A C 2.239 179.826 177.584 0.005 0.000 1.169 200 A CA 1.236 53.273 52.037 0.000 0.000 0.635 200 A CB -0.340 18.656 19.000 -0.007 0.000 0.810 200 A HN 0.368 nan 8.150 nan 0.000 0.445 201 K N -0.339 120.061 120.400 -0.000 0.000 1.969 201 K HA -0.131 4.189 4.320 -0.000 0.000 0.216 201 K C 1.928 178.525 176.600 -0.004 0.000 1.048 201 K CA 1.757 58.041 56.287 -0.005 0.000 0.948 201 K CB -0.625 31.868 32.500 -0.011 0.000 0.726 201 K HN 0.229 nan 8.250 nan 0.000 0.442 202 V N 2.120 122.040 119.914 0.010 0.000 2.257 202 V HA -0.350 3.770 4.120 -0.000 0.000 0.257 202 V C 2.366 178.531 176.094 0.117 0.000 1.077 202 V CA 2.079 64.412 62.300 0.056 0.000 1.063 202 V CB -0.597 31.266 31.823 0.066 0.000 0.664 202 V HN 0.318 nan 8.190 nan 0.000 0.450 203 L N -1.233 120.029 121.223 0.065 0.000 1.989 203 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 203 L C 2.433 179.336 176.870 0.055 0.000 1.071 203 L CA 1.751 56.625 54.840 0.056 0.000 0.749 203 L CB -0.540 41.531 42.059 0.020 0.000 0.890 203 L HN 0.296 nan 8.230 nan 0.000 0.431 204 L N -0.685 120.557 121.223 0.033 0.000 2.056 204 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 204 L C 2.204 179.060 176.870 -0.023 0.000 1.078 204 L CA 0.990 55.857 54.840 0.045 0.000 0.749 204 L CB -0.689 41.398 42.059 0.048 0.000 0.901 204 L HN 0.325 nan 8.230 nan 0.000 0.433 205 D N -0.824 119.507 120.400 -0.115 0.000 2.271 205 D HA -0.209 4.431 4.640 -0.000 0.000 0.207 205 D C 1.650 177.503 176.300 -0.744 0.000 0.983 205 D CA 1.277 55.084 54.000 -0.321 0.000 0.878 205 D CB -0.108 40.508 40.800 -0.306 0.000 0.920 205 D HN 0.461 nan 8.370 nan 0.000 0.479 206 H N -1.134 117.657 119.070 -0.464 0.000 2.586 206 H HA 0.121 4.677 4.556 -0.000 0.000 0.273 206 H C -0.005 175.050 175.328 -0.455 0.000 0.997 206 H CA -0.106 55.605 56.048 -0.562 0.000 1.177 206 H CB 0.221 29.840 29.762 -0.239 0.000 1.471 206 H HN 0.126 nan 8.280 nan 0.000 0.538 207 F N -0.077 119.920 119.950 0.078 0.000 2.860 207 F HA -0.183 4.344 4.527 -0.000 0.000 0.355 207 F C 0.394 176.223 175.800 0.050 0.000 1.024 207 F CA -0.175 57.855 58.000 0.049 0.000 1.160 207 F CB -1.702 37.322 39.000 0.040 0.000 1.422 207 F HN 0.161 nan 8.300 nan 0.000 0.766 208 A N 1.144 124.075 122.820 0.185 0.000 2.331 208 A HA 0.422 4.742 4.320 -0.000 0.000 0.283 208 A C 0.459 178.106 177.584 0.104 0.000 1.142 208 A CA -0.520 51.584 52.037 0.112 0.000 0.812 208 A CB 0.569 19.608 19.000 0.066 0.000 1.074 208 A HN 0.450 nan 8.150 nan 0.000 0.497 209 N N 2.047 120.796 118.700 0.081 0.000 2.406 209 N HA -0.045 4.695 4.740 -0.000 0.000 0.269 209 N C 1.256 176.804 175.510 0.065 0.000 1.210 209 N CA -0.130 52.961 53.050 0.068 0.000 0.966 209 N CB 0.421 38.941 38.487 0.055 0.000 1.293 209 N HN 0.725 nan 8.380 nan 0.000 0.491 210 R N 2.426 122.963 120.500 0.061 0.000 2.357 210 R HA -0.037 4.303 4.340 -0.000 0.000 0.202 210 R C -0.504 175.827 176.300 0.051 0.000 1.047 210 R CA 0.717 56.849 56.100 0.053 0.000 1.034 210 R CB 0.083 30.408 30.300 0.041 0.000 0.875 210 R HN 0.399 nan 8.270 nan 0.000 0.473 211 D N 1.075 121.506 120.400 0.052 0.000 2.350 211 D HA 0.137 4.777 4.640 -0.000 0.000 0.213 211 D C 0.665 177.002 176.300 0.062 0.000 1.031 211 D CA 0.109 54.138 54.000 0.048 0.000 0.861 211 D CB 0.363 41.184 40.800 0.035 0.000 0.926 211 D HN 0.250 nan 8.370 nan 0.000 0.520 212 I N 2.053 122.670 120.570 0.079 0.000 2.496 212 I HA 0.014 4.184 4.170 -0.000 0.000 0.285 212 I C 0.885 177.087 176.117 0.142 0.000 1.080 212 I CA 0.060 61.412 61.300 0.086 0.000 1.404 212 I CB 1.099 39.142 38.000 0.072 0.000 1.403 212 I HN -0.148 nan 8.210 nan 0.000 0.539 213 T N 1.591 116.214 114.554 0.114 0.000 2.888 213 T HA 0.360 4.710 4.350 -0.000 0.000 0.284 213 T C -0.174 174.560 174.700 0.057 0.000 1.017 213 T CA -1.055 61.141 62.100 0.160 0.000 1.022 213 T CB 1.734 70.668 68.868 0.110 0.000 1.013 213 T HN 0.585 nan 8.240 nan 0.000 0.465 214 D N 0.900 121.313 120.400 0.022 0.000 2.274 214 D HA -0.028 4.612 4.640 -0.000 0.000 0.256 214 D C 1.219 177.506 176.300 -0.023 0.000 1.274 214 D CA 0.159 54.051 54.000 -0.180 0.000 0.998 214 D CB -0.363 40.212 40.800 -0.374 0.000 1.139 214 D HN 0.962 nan 8.370 nan 0.000 0.540 215 H N -2.705 116.301 119.070 -0.107 0.000 2.567 215 H HA 0.068 4.624 4.556 -0.000 0.000 0.276 215 H C 0.871 176.189 175.328 -0.016 0.000 1.016 215 H CA 0.663 56.679 56.048 -0.054 0.000 1.186 215 H CB -0.116 29.610 29.762 -0.059 0.000 1.351 215 H HN 0.062 nan 8.280 nan 0.000 0.605 216 M N 0.932 120.265 119.600 -0.444 0.000 2.496 216 M HA 0.129 4.609 4.480 -0.000 0.000 0.330 216 M C -0.198 176.031 176.300 -0.119 0.000 1.133 216 M CA -0.050 55.054 55.300 -0.328 0.000 0.964 216 M CB 0.335 32.693 32.600 -0.403 0.000 1.401 216 M HN 0.227 nan 8.290 nan 0.000 0.520 217 D N 2.110 122.475 120.400 -0.057 0.000 2.751 217 D HA -0.175 4.465 4.640 -0.000 0.000 0.233 217 D C 0.004 176.322 176.300 0.031 0.000 1.149 217 D CA 0.815 54.816 54.000 0.000 0.000 0.682 217 D CB -0.643 40.152 40.800 -0.007 0.000 1.068 217 D HN 0.464 nan 8.370 nan 0.000 0.429 218 R N 0.005 120.554 120.500 0.082 0.000 2.346 218 R HA 0.580 4.920 4.340 -0.000 0.000 0.311 218 R C 0.631 177.051 176.300 0.199 0.000 0.983 218 R CA -0.717 55.452 56.100 0.116 0.000 0.880 218 R CB 1.641 32.024 30.300 0.140 0.000 1.100 218 R HN 0.059 nan 8.270 nan 0.000 0.453 219 L N 4.040 125.306 121.223 0.073 0.000 2.421 219 L HA 0.244 4.584 4.340 -0.000 0.000 0.263 219 L C -1.387 175.409 176.870 -0.125 0.000 1.122 219 L CA -2.115 52.756 54.840 0.051 0.000 0.804 219 L CB 1.392 43.461 42.059 0.016 0.000 1.150 219 L HN 0.300 nan 8.230 nan 0.000 0.457 220 P HA -0.167 nan 4.420 nan 0.000 0.220 220 P C 1.226 178.368 177.300 -0.262 0.000 1.144 220 P CA 1.184 64.051 63.100 -0.389 0.000 0.800 220 P CB 0.043 31.656 31.700 -0.145 0.000 0.772 221 R N -0.206 120.212 120.500 -0.136 0.000 2.093 221 R HA -0.098 4.242 4.340 -0.000 0.000 0.224 221 R C 1.361 177.597 176.300 -0.107 0.000 1.101 221 R CA 1.443 57.487 56.100 -0.093 0.000 0.979 221 R CB -0.408 29.866 30.300 -0.043 0.000 0.877 221 R HN 0.075 nan 8.270 nan 0.000 0.441 222 D N 0.644 120.977 120.400 -0.111 0.000 2.144 222 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 222 D C 1.794 178.010 176.300 -0.141 0.000 0.984 222 D CA 1.072 55.015 54.000 -0.096 0.000 0.834 222 D CB -0.064 40.700 40.800 -0.060 0.000 0.955 222 D HN 0.305 nan 8.370 nan 0.000 0.465 223 I N 0.599 121.025 120.570 -0.239 0.000 2.617 223 I HA -0.103 4.066 4.170 -0.000 0.000 0.256 223 I C 2.191 178.158 176.117 -0.251 0.000 1.167 223 I CA 0.495 61.636 61.300 -0.267 0.000 1.469 223 I CB -0.247 37.481 38.000 -0.453 0.000 1.098 223 I HN -0.066 nan 8.210 nan 0.000 0.436 224 A N 0.367 123.061 122.820 -0.210 0.000 1.898 224 A HA -0.215 4.105 4.320 -0.000 0.000 0.214 224 A C 2.299 179.785 177.584 -0.162 0.000 1.183 224 A CA 1.170 53.118 52.037 -0.149 0.000 0.622 224 A CB -0.517 18.447 19.000 -0.060 0.000 0.824 224 A HN 0.425 nan 8.150 nan 0.000 0.444 225 Q N -0.072 119.663 119.800 -0.109 0.000 2.020 225 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 225 Q C 2.038 177.983 176.000 -0.092 0.000 0.982 225 Q CA 2.165 57.932 55.803 -0.060 0.000 0.838 225 Q CB -0.231 28.486 28.738 -0.035 0.000 0.899 225 Q HN 0.769 nan 8.270 nan 0.000 0.423 226 E N 0.134 120.264 120.200 -0.118 0.000 2.017 226 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 226 E C 1.516 178.011 176.600 -0.174 0.000 0.997 226 E CA 1.110 57.441 56.400 -0.115 0.000 0.804 226 E CB 0.004 29.641 29.700 -0.105 0.000 0.757 226 E HN 0.257 nan 8.360 nan 0.000 0.448 227 R N 0.023 120.351 120.500 -0.286 0.000 2.340 227 R HA 0.078 4.418 4.340 -0.000 0.000 0.215 227 R C 0.163 176.100 176.300 -0.605 0.000 1.017 227 R CA 0.546 56.373 56.100 -0.454 0.000 1.111 227 R CB -0.430 29.500 30.300 -0.617 0.000 1.049 227 R HN 0.391 nan 8.270 nan 0.000 0.490 228 M N 0.762 120.123 119.600 -0.398 0.000 2.212 228 M HA -0.194 4.286 4.480 -0.000 0.000 0.193 228 M C -0.952 175.015 176.300 -0.555 0.000 0.493 228 M CA 0.902 55.913 55.300 -0.482 0.000 0.427 228 M CB -1.516 30.911 32.600 -0.289 0.000 1.120 228 M HN 0.171 nan 8.290 nan 0.000 0.929 229 H N -0.109 118.716 119.070 -0.409 0.000 2.482 229 H HA 0.324 4.880 4.556 -0.000 0.000 0.231 229 H C 1.218 176.419 175.328 -0.212 0.000 1.612 229 H CA -0.548 55.330 56.048 -0.283 0.000 1.279 229 H CB -0.022 29.645 29.762 -0.158 0.000 1.562 229 H HN 0.328 nan 8.280 nan 0.000 0.553 230 H N 1.108 120.232 119.070 0.091 0.000 2.289 230 H HA -0.168 4.388 4.556 -0.000 0.000 0.294 230 H C 1.424 176.768 175.328 0.025 0.000 1.095 230 H CA 1.774 57.845 56.048 0.038 0.000 1.256 230 H CB -0.001 29.777 29.762 0.027 0.000 1.359 230 H HN 0.599 nan 8.280 nan 0.000 0.487 231 D N 1.176 121.660 120.400 0.140 0.000 2.221 231 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 231 D C 2.217 178.540 176.300 0.039 0.000 0.982 231 D CA 1.500 55.542 54.000 0.069 0.000 0.857 231 D CB -0.918 39.906 40.800 0.039 0.000 0.934 231 D HN 0.422 nan 8.370 nan 0.000 0.475 232 I N 0.749 121.339 120.570 0.034 0.000 2.480 232 I HA -0.069 4.101 4.170 -0.000 0.000 0.251 232 I C 2.921 179.047 176.117 0.016 0.000 1.124 232 I CA 0.719 62.028 61.300 0.015 0.000 1.444 232 I CB -1.101 36.907 38.000 0.012 0.000 1.098 232 I HN 0.044 nan 8.210 nan 0.000 0.428 233 V N 1.551 121.484 119.914 0.032 0.000 2.231 233 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 233 V C 3.243 179.351 176.094 0.024 0.000 1.054 233 V CA 3.299 65.615 62.300 0.025 0.000 1.015 233 V CB -1.762 30.095 31.823 0.056 0.000 0.638 233 V HN 0.816 nan 8.190 nan 0.000 0.444 234 R N -0.240 120.281 120.500 0.035 0.000 2.096 234 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 234 R C 2.163 178.474 176.300 0.018 0.000 1.127 234 R CA 1.927 58.042 56.100 0.025 0.000 0.968 234 R CB -1.362 28.954 30.300 0.028 0.000 0.861 234 R HN 0.618 nan 8.270 nan 0.000 0.440 235 L N 0.063 121.297 121.223 0.018 0.000 2.042 235 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 235 L C 2.753 179.631 176.870 0.014 0.000 1.076 235 L CA 1.425 56.273 54.840 0.013 0.000 0.749 235 L CB -0.456 41.608 42.059 0.009 0.000 0.893 235 L HN 0.290 nan 8.230 nan 0.000 0.432 236 L N -0.866 120.363 121.223 0.010 0.000 2.191 236 L HA -0.137 4.202 4.340 -0.000 0.000 0.212 236 L C 1.001 177.879 176.870 0.013 0.000 1.103 236 L CA 0.598 55.444 54.840 0.010 0.000 0.769 236 L CB -0.370 41.687 42.059 -0.003 0.000 0.908 236 L HN 0.314 nan 8.230 nan 0.000 0.438 237 D N 0.000 120.407 120.400 0.012 0.000 6.856 237 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 237 D CA 0.000 54.007 54.000 0.012 0.000 0.868 237 D CB 0.000 40.806 40.800 0.010 0.000 0.688 237 D HN 0.000 nan 8.370 nan 0.000 0.683