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 1xu2_1_A DATA FIRST_RESID 105 DATA SEQUENCE KHSVLHLVPV NITSKADSDV TEVMWQPVLR RGRGLEAQGD IVRVWDTGIY DATA SEQUENCE LLYSQVLFHD VTFTMGQVVS REGQGRRETL FRcIRSMPSD PDRAYNScYS DATA SEQUENCE AGVFHLHQGD IITVKIPRAN AKLSLSPHGT FLGFVKL 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 105 K HA 0.000 nan 4.320 nan 0.000 0.191 105 K C 0.000 176.569 176.600 -0.052 0.000 0.988 105 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 105 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 106 H N 0.338 119.414 119.070 0.011 0.000 2.629 106 H HA 0.253 4.808 4.556 -0.000 0.000 0.357 106 H C 0.127 175.473 175.328 0.031 0.000 1.121 106 H CA -0.182 55.873 56.048 0.012 0.000 1.406 106 H CB 1.095 30.865 29.762 0.013 0.000 1.456 106 H HN 0.398 nan 8.280 nan 0.000 0.579 107 S N 1.643 117.446 115.700 0.171 0.000 2.549 107 S HA 0.342 4.812 4.470 -0.000 0.000 0.279 107 S C 0.445 175.145 174.600 0.166 0.000 1.321 107 S CA -0.631 57.649 58.200 0.133 0.000 1.054 107 S CB 0.398 63.663 63.200 0.107 0.000 0.899 107 S HN 0.520 nan 8.310 nan 0.000 0.497 108 V N 1.303 121.317 119.914 0.167 0.000 3.130 108 V HA 0.917 5.037 4.120 -0.000 0.000 0.310 108 V C -1.362 174.849 176.094 0.194 0.000 1.158 108 V CA -1.080 61.344 62.300 0.206 0.000 1.029 108 V CB 1.901 33.842 31.823 0.196 0.000 1.057 108 V HN 0.641 nan 8.190 nan 0.000 0.436 109 L N 2.179 123.550 121.223 0.246 0.000 2.505 109 L HA 0.737 5.077 4.340 -0.000 0.000 0.266 109 L C -1.385 175.647 176.870 0.271 0.000 0.954 109 L CA -0.164 54.805 54.840 0.215 0.000 0.852 109 L CB 1.853 43.993 42.059 0.136 0.000 1.282 109 L HN 1.102 nan 8.230 nan 0.000 0.403 110 H N 4.406 123.550 119.070 0.123 0.000 2.589 110 H HA 0.783 5.339 4.556 -0.000 0.000 0.335 110 H C -1.600 173.782 175.328 0.089 0.000 1.019 110 H CA -0.309 55.800 56.048 0.102 0.000 1.213 110 H CB 1.221 31.056 29.762 0.122 0.000 1.472 110 H HN 0.632 nan 8.280 nan 0.000 0.508 111 L N 5.683 126.727 121.223 -0.298 0.000 2.346 111 L HA 0.631 4.971 4.340 -0.000 0.000 0.274 111 L C -0.501 176.380 176.870 0.019 0.000 1.007 111 L CA -1.279 53.501 54.840 -0.100 0.000 0.818 111 L CB 1.876 43.832 42.059 -0.171 0.000 1.284 111 L HN 0.485 nan 8.230 nan 0.000 0.424 112 V N 0.048 120.128 119.914 0.276 0.000 3.074 112 V HA 0.733 4.853 4.120 -0.000 0.000 0.314 112 V C -2.761 173.542 176.094 0.349 0.000 1.117 112 V CA -2.740 59.783 62.300 0.371 0.000 1.014 112 V CB 1.872 33.823 31.823 0.213 0.000 1.057 112 V HN 0.471 nan 8.190 nan 0.000 0.438 113 P HA 0.229 nan 4.420 nan 0.000 0.271 113 P C 0.373 177.628 177.300 -0.075 0.000 1.218 113 P CA 0.176 63.182 63.100 -0.158 0.000 0.780 113 P CB 1.439 33.008 31.700 -0.219 0.000 0.901 114 V N 1.652 121.495 119.914 -0.118 0.000 2.922 114 V HA 0.298 4.418 4.120 -0.000 0.000 0.242 114 V C 0.041 176.073 176.094 -0.103 0.000 1.094 114 V CA 1.281 63.536 62.300 -0.074 0.000 1.106 114 V CB -0.050 31.750 31.823 -0.039 0.000 0.799 114 V HN 0.462 nan 8.190 nan 0.000 0.474 115 N N -0.634 117.968 118.700 -0.164 0.000 2.961 115 N HA 0.418 5.158 4.740 -0.000 0.000 0.245 115 N C -1.740 173.650 175.510 -0.200 0.000 1.404 115 N CA -0.440 52.522 53.050 -0.147 0.000 0.880 115 N CB 1.925 40.347 38.487 -0.108 0.000 1.461 115 N HN 0.013 nan 8.380 nan 0.000 0.510 116 I N 0.673 121.152 120.570 -0.152 0.000 2.577 116 I HA 0.449 4.619 4.170 -0.000 0.000 0.305 116 I C 0.763 176.811 176.117 -0.115 0.000 0.986 116 I CA -0.261 60.948 61.300 -0.150 0.000 1.189 116 I CB 1.471 39.404 38.000 -0.111 0.000 1.355 116 I HN 0.434 nan 8.210 nan 0.000 0.476 117 T N 3.116 117.604 114.554 -0.110 0.000 2.916 117 T HA 0.554 4.904 4.350 -0.000 0.000 0.298 117 T C -1.191 173.472 174.700 -0.061 0.000 1.031 117 T CA -0.400 61.653 62.100 -0.077 0.000 0.993 117 T CB 1.040 69.864 68.868 -0.074 0.000 1.045 117 T HN 0.633 nan 8.240 nan 0.000 0.454 118 S N 3.568 119.241 115.700 -0.046 0.000 2.689 118 S HA 0.450 4.920 4.470 -0.000 0.000 0.274 118 S C -1.020 173.562 174.600 -0.029 0.000 1.176 118 S CA -0.773 57.406 58.200 -0.035 0.000 1.014 118 S CB 0.619 63.800 63.200 -0.032 0.000 1.071 118 S HN 0.763 nan 8.310 nan 0.000 0.478 119 K N 2.385 122.769 120.400 -0.026 0.000 2.154 119 K HA 0.541 4.861 4.320 -0.000 0.000 0.264 119 K C 1.483 178.072 176.600 -0.019 0.000 1.008 119 K CA -0.016 56.258 56.287 -0.021 0.000 0.937 119 K CB 0.869 33.357 32.500 -0.020 0.000 1.002 119 K HN 0.626 nan 8.250 nan 0.000 0.469 120 A N 2.396 125.207 122.820 -0.016 0.000 1.869 120 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 120 A C 1.506 179.082 177.584 -0.013 0.000 1.203 120 A CA 2.524 54.552 52.037 -0.014 0.000 0.638 120 A CB -0.782 18.211 19.000 -0.013 0.000 0.831 120 A HN 0.933 nan 8.150 nan 0.000 0.450 121 D N -0.442 119.951 120.400 -0.012 0.000 2.347 121 D HA -0.048 4.592 4.640 -0.000 0.000 0.215 121 D C 1.725 178.018 176.300 -0.012 0.000 0.976 121 D CA 1.229 55.222 54.000 -0.011 0.000 0.884 121 D CB -0.475 40.319 40.800 -0.010 0.000 0.915 121 D HN 0.501 nan 8.370 nan 0.000 0.526 122 S N -0.199 115.493 115.700 -0.014 0.000 2.425 122 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 122 S C 0.410 175.001 174.600 -0.015 0.000 1.024 122 S CA 0.328 58.520 58.200 -0.015 0.000 0.951 122 S CB -0.246 62.944 63.200 -0.017 0.000 0.796 122 S HN 0.091 nan 8.310 nan 0.000 0.498 123 D N 0.478 120.869 120.400 -0.014 0.000 2.746 123 D HA -0.098 4.542 4.640 -0.000 0.000 0.236 123 D C -0.968 175.322 176.300 -0.017 0.000 1.129 123 D CA 0.577 54.568 54.000 -0.014 0.000 0.691 123 D CB -1.745 39.048 40.800 -0.011 0.000 1.077 123 D HN 0.394 nan 8.370 nan 0.000 0.432 124 V N -0.092 119.811 119.914 -0.018 0.000 2.851 124 V HA 0.510 4.630 4.120 -0.000 0.000 0.307 124 V C 0.085 176.168 176.094 -0.020 0.000 1.129 124 V CA -0.504 61.785 62.300 -0.018 0.000 0.932 124 V CB 2.676 34.486 31.823 -0.021 0.000 1.024 124 V HN 0.087 nan 8.190 nan 0.000 0.426 125 T N 3.970 118.515 114.554 -0.015 0.000 2.861 125 T HA 0.667 5.017 4.350 -0.000 0.000 0.287 125 T C -0.769 173.912 174.700 -0.032 0.000 1.003 125 T CA -0.562 61.524 62.100 -0.024 0.000 0.977 125 T CB 1.868 70.731 68.868 -0.009 0.000 0.996 125 T HN 0.737 nan 8.240 nan 0.000 0.448 126 E N 0.870 121.031 120.200 -0.064 0.000 2.378 126 E HA 0.705 5.055 4.350 -0.000 0.000 0.265 126 E C -1.158 175.324 176.600 -0.196 0.000 0.932 126 E CA -1.014 55.332 56.400 -0.090 0.000 0.795 126 E CB 2.102 31.765 29.700 -0.062 0.000 1.296 126 E HN 0.249 nan 8.360 nan 0.000 0.438 127 V N 2.128 121.838 119.914 -0.340 0.000 2.459 127 V HA 0.298 4.418 4.120 -0.000 0.000 0.295 127 V C -0.228 175.378 176.094 -0.814 0.000 1.029 127 V CA -0.886 61.008 62.300 -0.677 0.000 0.874 127 V CB 1.405 32.546 31.823 -1.137 0.000 0.985 127 V HN 0.612 nan 8.190 nan 0.000 0.438 128 M N 3.822 123.083 119.600 -0.565 0.000 2.188 128 M HA 0.298 4.778 4.480 -0.000 0.000 0.354 128 M C -0.804 175.230 176.300 -0.442 0.000 1.342 128 M CA 0.199 55.272 55.300 -0.378 0.000 1.117 128 M CB 0.073 32.561 32.600 -0.188 0.000 1.670 128 M HN 0.625 nan 8.290 nan 0.000 0.466 129 W N 2.868 124.157 121.300 -0.017 0.000 2.512 129 W HA 0.528 5.188 4.660 -0.000 0.000 0.335 129 W C 0.117 176.635 176.519 -0.001 0.000 1.088 129 W CA -0.538 56.800 57.345 -0.012 0.000 1.236 129 W CB 1.033 30.487 29.460 -0.010 0.000 1.307 129 W HN 0.511 nan 8.180 nan 0.000 0.567 130 Q N 2.500 122.473 119.800 0.288 0.000 2.359 130 Q HA 0.520 4.860 4.340 -0.000 0.000 0.274 130 Q C -2.847 173.252 176.000 0.164 0.000 1.074 130 Q CA -2.394 53.514 55.803 0.174 0.000 0.810 130 Q CB 2.898 31.702 28.738 0.110 0.000 1.342 130 Q HN 0.089 nan 8.270 nan 0.000 0.427 131 P HA 0.007 nan 4.420 nan 0.000 0.276 131 P C 0.470 177.840 177.300 0.117 0.000 1.230 131 P CA -0.318 62.850 63.100 0.112 0.000 0.776 131 P CB 1.519 33.276 31.700 0.094 0.000 0.888 132 V N 0.947 120.946 119.914 0.142 0.000 3.635 132 V HA 0.355 4.475 4.120 -0.000 0.000 0.266 132 V C 0.335 176.509 176.094 0.135 0.000 1.316 132 V CA 0.287 62.671 62.300 0.140 0.000 1.060 132 V CB -0.110 31.812 31.823 0.164 0.000 0.820 132 V HN 0.317 nan 8.190 nan 0.000 0.447 133 L N 2.311 123.630 121.223 0.160 0.000 2.493 133 L HA 0.814 5.154 4.340 -0.000 0.000 0.265 133 L C -0.890 176.062 176.870 0.136 0.000 0.954 133 L CA -0.643 54.278 54.840 0.135 0.000 0.844 133 L CB 2.047 44.186 42.059 0.134 0.000 1.302 133 L HN 0.601 nan 8.230 nan 0.000 0.405 134 R N 3.342 123.904 120.500 0.104 0.000 2.668 134 R HA 0.845 5.185 4.340 -0.000 0.000 0.272 134 R C -1.336 175.015 176.300 0.084 0.000 1.019 134 R CA -1.024 55.136 56.100 0.100 0.000 0.894 134 R CB 1.950 32.301 30.300 0.085 0.000 1.228 134 R HN 0.619 nan 8.270 nan 0.000 0.460 135 R N 1.188 121.742 120.500 0.090 0.000 2.626 135 R HA 0.584 4.924 4.340 -0.000 0.000 0.274 135 R C -0.585 175.765 176.300 0.082 0.000 1.031 135 R CA 0.305 56.451 56.100 0.076 0.000 0.898 135 R CB 2.111 32.454 30.300 0.072 0.000 1.222 135 R HN 1.071 nan 8.270 nan 0.000 0.455 136 G N 2.307 111.148 108.800 0.068 0.000 2.698 136 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.233 136 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.233 136 G C -0.138 174.807 174.900 0.075 0.000 1.352 136 G CA 0.270 45.413 45.100 0.071 0.000 0.879 136 G HN 0.774 nan 8.290 nan 0.000 0.567 137 R N -1.793 118.758 120.500 0.085 0.000 2.539 137 R HA 0.458 4.797 4.340 -0.000 0.000 0.342 137 R C 2.001 178.384 176.300 0.138 0.000 0.941 137 R CA 1.063 57.217 56.100 0.090 0.000 1.146 137 R CB 0.023 30.361 30.300 0.063 0.000 1.541 137 R HN 1.269 nan 8.270 nan 0.000 0.525 138 G N 1.154 110.046 108.800 0.153 0.000 2.848 138 G HA2 0.231 4.191 3.960 -0.000 0.000 0.208 138 G HA3 0.231 4.191 3.960 -0.000 0.000 0.208 138 G C 0.055 175.031 174.900 0.127 0.000 1.152 138 G CA 0.302 45.522 45.100 0.199 0.000 0.789 138 G HN 0.090 nan 8.290 nan 0.000 0.531 139 L N -1.186 120.077 121.223 0.068 0.000 2.424 139 L HA 0.627 4.967 4.340 -0.000 0.000 0.258 139 L C -0.943 175.912 176.870 -0.026 0.000 0.995 139 L CA -0.852 53.883 54.840 -0.174 0.000 0.821 139 L CB 3.002 44.794 42.059 -0.444 0.000 1.383 139 L HN -0.025 nan 8.230 nan 0.000 0.410 140 E N 1.333 121.457 120.200 -0.126 0.000 2.349 140 E HA 0.536 4.886 4.350 -0.000 0.000 0.290 140 E C -1.352 175.222 176.600 -0.044 0.000 0.901 140 E CA -0.624 55.805 56.400 0.049 0.000 0.800 140 E CB 1.933 31.870 29.700 0.395 0.000 1.303 140 E HN 0.695 nan 8.360 nan 0.000 0.397 141 A N 4.207 127.021 122.820 -0.010 0.000 2.488 141 A HA 0.231 4.551 4.320 -0.000 0.000 0.249 141 A C -0.269 177.361 177.584 0.076 0.000 1.083 141 A CA 0.202 52.262 52.037 0.037 0.000 0.768 141 A CB 0.377 19.442 19.000 0.108 0.000 1.017 141 A HN 0.620 nan 8.150 nan 0.000 0.496 142 Q N 2.188 122.032 119.800 0.074 0.000 2.397 142 Q HA 0.474 4.814 4.340 -0.000 0.000 0.260 142 Q C 0.768 176.812 176.000 0.073 0.000 1.002 142 Q CA 0.028 55.877 55.803 0.076 0.000 0.716 142 Q CB 1.605 30.386 28.738 0.072 0.000 1.258 142 Q HN 1.559 nan 8.270 nan 0.000 0.477 143 G N 3.631 112.473 108.800 0.070 0.000 2.596 143 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.304 143 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.304 143 G C 0.311 175.246 174.900 0.058 0.000 1.189 143 G CA 0.704 45.827 45.100 0.039 0.000 0.986 143 G HN 0.800 nan 8.290 nan 0.000 0.548 144 D N 0.755 121.173 120.400 0.030 0.000 2.325 144 D HA 0.375 5.015 4.640 -0.000 0.000 0.225 144 D C 0.923 177.326 176.300 0.172 0.000 1.096 144 D CA 0.749 54.774 54.000 0.040 0.000 0.844 144 D CB -0.235 40.533 40.800 -0.053 0.000 0.925 144 D HN 1.016 nan 8.370 nan 0.000 0.513 145 I N -3.083 117.572 120.570 0.142 0.000 3.067 145 I HA 0.657 4.827 4.170 -0.000 0.000 0.312 145 I C -0.791 175.353 176.117 0.044 0.000 1.073 145 I CA -1.654 59.697 61.300 0.085 0.000 1.016 145 I CB 2.046 40.043 38.000 -0.005 0.000 1.227 145 I HN -0.266 nan 8.210 nan 0.000 0.456 146 V N 2.351 122.222 119.914 -0.073 0.000 2.448 146 V HA 0.573 4.693 4.120 -0.000 0.000 0.295 146 V C 0.063 175.949 176.094 -0.346 0.000 1.025 146 V CA -0.591 61.585 62.300 -0.208 0.000 0.859 146 V CB 1.270 32.926 31.823 -0.279 0.000 0.988 146 V HN 0.692 nan 8.190 nan 0.000 0.431 147 R N 2.513 122.738 120.500 -0.460 0.000 2.349 147 R HA 0.647 4.987 4.340 -0.000 0.000 0.299 147 R C -0.969 174.681 176.300 -1.084 0.000 1.027 147 R CA -0.326 55.288 56.100 -0.809 0.000 0.958 147 R CB 1.629 31.320 30.300 -1.015 0.000 1.047 147 R HN 0.586 nan 8.270 nan 0.000 0.468 148 V N 4.646 123.971 119.914 -0.982 0.000 2.370 148 V HA 0.169 4.288 4.120 -0.000 0.000 0.279 148 V C -0.141 175.567 176.094 -0.644 0.000 1.029 148 V CA -0.238 61.615 62.300 -0.744 0.000 0.870 148 V CB 1.310 32.835 31.823 -0.496 0.000 0.984 148 V HN 0.924 nan 8.190 nan 0.000 0.451 149 W N 0.765 122.014 121.300 -0.085 0.000 2.842 149 W HA 0.266 4.925 4.660 -0.000 0.000 0.267 149 W C 0.039 176.565 176.519 0.012 0.000 1.219 149 W CA -0.458 56.869 57.345 -0.030 0.000 1.458 149 W CB 0.758 30.198 29.460 -0.032 0.000 1.006 149 W HN 0.417 nan 8.180 nan 0.000 0.603 150 D N 0.241 120.781 120.400 0.233 0.000 2.391 150 D HA 0.189 4.829 4.640 -0.000 0.000 0.245 150 D C -0.229 176.191 176.300 0.200 0.000 1.069 150 D CA -0.167 53.953 54.000 0.200 0.000 0.831 150 D CB 1.690 42.605 40.800 0.192 0.000 1.204 150 D HN -0.364 nan 8.370 nan 0.000 0.503 151 T N 1.093 115.745 114.554 0.164 0.000 2.928 151 T HA 0.542 4.892 4.350 -0.000 0.000 0.305 151 T C 0.566 175.314 174.700 0.080 0.000 1.035 151 T CA 0.104 62.297 62.100 0.155 0.000 1.145 151 T CB 0.750 69.732 68.868 0.190 0.000 0.963 151 T HN 0.575 nan 8.240 nan 0.000 0.545 152 G N 1.740 110.521 108.800 -0.032 0.000 2.320 152 G HA2 0.432 4.392 3.960 -0.000 0.000 0.296 152 G HA3 0.432 4.392 3.960 -0.000 0.000 0.296 152 G C -1.704 172.999 174.900 -0.328 0.000 1.306 152 G CA -1.010 43.948 45.100 -0.237 0.000 0.836 152 G HN 0.689 nan 8.290 nan 0.000 0.517 153 I N 0.742 121.125 120.570 -0.312 0.000 2.331 153 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 153 I C -1.021 174.966 176.117 -0.216 0.000 0.998 153 I CA -0.554 60.664 61.300 -0.138 0.000 1.267 153 I CB 1.170 39.133 38.000 -0.062 0.000 1.386 153 I HN 0.375 nan 8.210 nan 0.000 0.476 154 Y N 5.711 126.015 120.300 0.007 0.000 2.425 154 Y HA 0.408 4.958 4.550 -0.000 0.000 0.344 154 Y C -0.335 175.623 175.900 0.096 0.000 0.969 154 Y CA -0.996 57.147 58.100 0.072 0.000 1.052 154 Y CB 1.870 40.428 38.460 0.163 0.000 1.215 154 Y HN 0.347 nan 8.280 nan 0.000 0.451 155 L N 4.313 125.669 121.223 0.222 0.000 2.313 155 L HA 0.460 4.800 4.340 -0.000 0.000 0.282 155 L C -1.466 175.544 176.870 0.234 0.000 1.092 155 L CA -0.057 54.897 54.840 0.190 0.000 0.831 155 L CB -0.051 42.100 42.059 0.153 0.000 1.159 155 L HN 0.543 nan 8.230 nan 0.000 0.442 156 L N 7.096 128.448 121.223 0.215 0.000 2.322 156 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 156 L C -0.918 175.984 176.870 0.054 0.000 1.014 156 L CA -0.190 54.643 54.840 -0.011 0.000 0.815 156 L CB 1.457 43.613 42.059 0.161 0.000 1.247 156 L HN 0.663 nan 8.230 nan 0.000 0.421 157 Y N 1.001 121.203 120.300 -0.163 0.000 2.512 157 Y HA 0.851 5.401 4.550 -0.000 0.000 0.348 157 Y C -0.553 175.227 175.900 -0.200 0.000 0.990 157 Y CA -1.236 56.751 58.100 -0.188 0.000 1.033 157 Y CB 2.038 40.467 38.460 -0.052 0.000 1.259 157 Y HN 0.430 nan 8.280 nan 0.000 0.461 158 S N 2.464 118.072 115.700 -0.154 0.000 2.614 158 S HA 0.424 4.894 4.470 -0.000 0.000 0.275 158 S C -1.772 172.654 174.600 -0.290 0.000 1.161 158 S CA -0.523 57.574 58.200 -0.172 0.000 0.969 158 S CB 1.512 64.697 63.200 -0.026 0.000 1.059 158 S HN 0.914 nan 8.310 nan 0.000 0.482 159 Q N 3.563 123.139 119.800 -0.373 0.000 2.356 159 Q HA 0.762 5.102 4.340 -0.000 0.000 0.270 159 Q C -1.829 173.960 176.000 -0.353 0.000 1.058 159 Q CA -0.727 54.837 55.803 -0.398 0.000 0.802 159 Q CB 1.909 30.218 28.738 -0.714 0.000 1.303 159 Q HN 0.579 nan 8.270 nan 0.000 0.444 160 V N 3.830 123.594 119.914 -0.250 0.000 2.656 160 V HA 0.425 4.545 4.120 -0.000 0.000 0.307 160 V C -1.059 174.743 176.094 -0.487 0.000 1.051 160 V CA -0.929 61.124 62.300 -0.411 0.000 0.893 160 V CB 1.664 33.141 31.823 -0.578 0.000 0.999 160 V HN 0.735 nan 8.190 nan 0.000 0.426 161 L N 5.265 126.231 121.223 -0.428 0.000 2.265 161 L HA 0.670 5.010 4.340 -0.000 0.000 0.289 161 L C -1.011 175.667 176.870 -0.320 0.000 1.033 161 L CA 0.233 54.936 54.840 -0.229 0.000 0.814 161 L CB 0.318 42.354 42.059 -0.038 0.000 1.203 161 L HN 0.431 nan 8.230 nan 0.000 0.423 162 F N 4.067 124.060 119.950 0.070 0.000 2.425 162 F HA 0.437 4.964 4.527 -0.000 0.000 0.331 162 F C 0.095 175.942 175.800 0.078 0.000 1.085 162 F CA -0.341 57.688 58.000 0.048 0.000 1.028 162 F CB 1.132 40.139 39.000 0.010 0.000 1.177 162 F HN 0.539 nan 8.300 nan 0.000 0.487 163 H N 2.113 121.225 119.070 0.071 0.000 2.607 163 H HA 0.337 4.893 4.556 -0.000 0.000 0.248 163 H C -1.895 173.356 175.328 -0.129 0.000 1.355 163 H CA -0.890 55.039 56.048 -0.197 0.000 1.524 163 H CB 0.173 29.751 29.762 -0.307 0.000 1.563 163 H HN 0.563 nan 8.280 nan 0.000 0.509 164 D N 3.293 123.646 120.400 -0.079 0.000 2.871 164 D HA 0.041 4.681 4.640 -0.000 0.000 0.209 164 D C 0.715 176.964 176.300 -0.086 0.000 1.292 164 D CA -0.301 53.635 54.000 -0.108 0.000 0.869 164 D CB 1.792 42.575 40.800 -0.028 0.000 1.663 164 D HN 0.277 nan 8.370 nan 0.000 0.557 165 V N 0.908 120.771 119.914 -0.085 0.000 3.623 165 V HA 0.215 4.335 4.120 -0.000 0.000 0.271 165 V C 0.808 176.890 176.094 -0.021 0.000 1.248 165 V CA 0.331 62.606 62.300 -0.041 0.000 1.156 165 V CB -0.621 31.186 31.823 -0.027 0.000 0.870 165 V HN 0.486 nan 8.190 nan 0.000 0.453 166 T N 3.199 117.720 114.554 -0.055 0.000 2.908 166 T HA 0.150 4.500 4.350 -0.000 0.000 0.301 166 T C 0.844 175.494 174.700 -0.083 0.000 1.019 166 T CA 0.726 62.802 62.100 -0.040 0.000 1.152 166 T CB 0.436 69.236 68.868 -0.114 0.000 0.966 166 T HN 0.649 nan 8.240 nan 0.000 0.540 167 F N 2.193 122.103 119.950 -0.066 0.000 2.147 167 F HA -0.065 4.462 4.527 -0.000 0.000 0.301 167 F C 1.026 176.783 175.800 -0.072 0.000 1.084 167 F CA 0.705 58.672 58.000 -0.055 0.000 1.268 167 F CB -1.312 37.664 39.000 -0.041 0.000 1.009 167 F HN 0.515 nan 8.300 nan 0.000 0.486 168 T N -0.858 112.998 114.554 -1.163 0.000 2.893 168 T HA 0.682 5.032 4.350 -0.000 0.000 0.293 168 T C -0.557 173.753 174.700 -0.651 0.000 1.027 168 T CA -0.997 60.620 62.100 -0.806 0.000 0.988 168 T CB 2.474 70.825 68.868 -0.862 0.000 1.043 168 T HN 0.130 nan 8.240 nan 0.000 0.461 169 M N 1.012 120.267 119.600 -0.574 0.000 2.667 169 M HA 0.899 5.379 4.480 -0.000 0.000 0.286 169 M C 0.376 176.276 176.300 -0.666 0.000 1.270 169 M CA -0.269 54.559 55.300 -0.786 0.000 0.826 169 M CB 1.886 33.691 32.600 -1.325 0.000 1.743 169 M HN 1.330 nan 8.290 nan 0.000 0.460 170 G N 1.043 109.476 108.800 -0.612 0.000 2.345 170 G HA2 0.396 4.356 3.960 -0.000 0.000 0.285 170 G HA3 0.396 4.356 3.960 -0.000 0.000 0.285 170 G C -2.289 172.701 174.900 0.150 0.000 1.297 170 G CA -0.584 44.483 45.100 -0.055 0.000 0.875 170 G HN 0.815 nan 8.290 nan 0.000 0.506 171 Q N -0.859 119.028 119.800 0.145 0.000 2.456 171 Q HA 0.728 5.067 4.340 -0.000 0.000 0.283 171 Q C -1.679 174.325 176.000 0.006 0.000 1.084 171 Q CA -0.993 54.866 55.803 0.094 0.000 0.801 171 Q CB 2.277 31.085 28.738 0.118 0.000 1.434 171 Q HN 0.969 nan 8.270 nan 0.000 0.419 172 V N 1.296 121.176 119.914 -0.057 0.000 2.444 172 V HA 0.409 4.529 4.120 -0.000 0.000 0.294 172 V C -0.472 175.477 176.094 -0.242 0.000 1.022 172 V CA -0.762 61.458 62.300 -0.134 0.000 0.850 172 V CB 1.689 33.453 31.823 -0.097 0.000 0.992 172 V HN 0.624 nan 8.190 nan 0.000 0.426 173 V N 4.329 123.961 119.914 -0.470 0.000 2.370 173 V HA 0.646 4.766 4.120 -0.000 0.000 0.283 173 V C 0.141 175.908 176.094 -0.544 0.000 1.023 173 V CA -0.010 61.920 62.300 -0.618 0.000 0.857 173 V CB 1.569 32.687 31.823 -1.175 0.000 0.985 173 V HN 0.953 nan 8.190 nan 0.000 0.443 174 S N 3.991 119.472 115.700 -0.366 0.000 2.667 174 S HA 0.873 5.343 4.470 -0.000 0.000 0.292 174 S C -0.637 173.812 174.600 -0.252 0.000 1.126 174 S CA -1.100 56.925 58.200 -0.291 0.000 0.881 174 S CB 2.278 65.363 63.200 -0.193 0.000 1.132 174 S HN 0.894 nan 8.310 nan 0.000 0.492 175 R N 0.324 120.695 120.500 -0.215 0.000 2.561 175 R HA 0.670 5.010 4.340 -0.000 0.000 0.297 175 R C -1.311 174.917 176.300 -0.119 0.000 0.969 175 R CA -0.596 55.400 56.100 -0.173 0.000 0.879 175 R CB 0.875 31.063 30.300 -0.186 0.000 1.178 175 R HN 0.548 nan 8.270 nan 0.000 0.445 176 E N 1.609 121.748 120.200 -0.102 0.000 2.195 176 E HA 0.709 5.059 4.350 -0.000 0.000 0.271 176 E C -0.535 176.034 176.600 -0.051 0.000 0.923 176 E CA -1.420 54.940 56.400 -0.067 0.000 0.790 176 E CB 2.335 31.997 29.700 -0.063 0.000 1.155 176 E HN 0.898 nan 8.360 nan 0.000 0.402 177 G N 1.083 109.873 108.800 -0.018 0.000 2.443 177 G HA2 0.204 4.164 3.960 -0.000 0.000 0.303 177 G HA3 0.204 4.164 3.960 -0.000 0.000 0.303 177 G C -0.946 173.970 174.900 0.027 0.000 1.613 177 G CA -0.882 44.223 45.100 0.008 0.000 0.879 177 G HN 0.501 nan 8.290 nan 0.000 0.632 178 Q N -0.661 119.154 119.800 0.025 0.000 2.453 178 Q HA -0.058 4.282 4.340 -0.000 0.000 0.294 178 Q C 1.284 177.292 176.000 0.013 0.000 1.295 178 Q CA 2.083 57.899 55.803 0.021 0.000 0.853 178 Q CB -1.434 27.319 28.738 0.025 0.000 1.193 178 Q HN 2.699 nan 8.270 nan 0.000 0.461 179 G N -0.065 108.739 108.800 0.007 0.000 2.350 179 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.298 179 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.298 179 G C -0.229 174.672 174.900 0.002 0.000 1.037 179 G CA 0.539 45.641 45.100 0.002 0.000 1.074 179 G HN 0.370 nan 8.290 nan 0.000 0.511 180 R N -0.893 119.607 120.500 -0.000 0.000 2.572 180 R HA 0.325 4.665 4.340 -0.000 0.000 0.273 180 R C -0.297 175.996 176.300 -0.012 0.000 1.168 180 R CA -0.869 55.230 56.100 -0.001 0.000 1.021 180 R CB 1.248 31.555 30.300 0.013 0.000 1.249 180 R HN 0.280 nan 8.270 nan 0.000 0.423 181 R N 2.481 122.968 120.500 -0.022 0.000 2.407 181 R HA 0.268 4.608 4.340 -0.000 0.000 0.303 181 R C -1.031 175.243 176.300 -0.043 0.000 0.981 181 R CA -0.249 55.828 56.100 -0.040 0.000 0.905 181 R CB 1.634 31.909 30.300 -0.043 0.000 1.099 181 R HN 0.728 nan 8.270 nan 0.000 0.459 182 E N 2.815 122.975 120.200 -0.066 0.000 2.263 182 E HA 0.205 4.555 4.350 -0.000 0.000 0.268 182 E C -1.361 175.164 176.600 -0.125 0.000 0.884 182 E CA -0.609 55.748 56.400 -0.072 0.000 0.766 182 E CB 1.724 31.393 29.700 -0.052 0.000 1.196 182 E HN 0.432 nan 8.360 nan 0.000 0.416 183 T N 5.375 119.861 114.554 -0.113 0.000 2.814 183 T HA 0.168 4.518 4.350 -0.000 0.000 0.297 183 T C 1.220 175.803 174.700 -0.195 0.000 0.956 183 T CA -0.080 61.924 62.100 -0.160 0.000 1.123 183 T CB 0.584 69.390 68.868 -0.104 0.000 0.902 183 T HN 0.498 nan 8.240 nan 0.000 0.528 184 L N 2.605 123.606 121.223 -0.371 0.000 2.189 184 L HA 0.345 4.685 4.340 -0.000 0.000 0.199 184 L C 0.286 177.062 176.870 -0.157 0.000 1.074 184 L CA 0.571 55.081 54.840 -0.550 0.000 0.783 184 L CB 0.004 41.362 42.059 -1.168 0.000 0.955 184 L HN 0.687 nan 8.230 nan 0.000 0.460 185 F N -2.181 117.654 119.950 -0.191 0.000 2.693 185 F HA 0.662 5.189 4.527 -0.000 0.000 0.309 185 F C -0.899 174.870 175.800 -0.053 0.000 1.129 185 F CA -1.512 56.462 58.000 -0.044 0.000 0.948 185 F CB 1.160 40.190 39.000 0.050 0.000 1.315 185 F HN -0.296 nan 8.300 nan 0.000 0.447 186 R N 0.858 121.502 120.500 0.239 0.000 2.686 186 R HA 0.695 5.035 4.340 -0.000 0.000 0.286 186 R C -1.807 174.609 176.300 0.195 0.000 0.969 186 R CA -0.887 55.296 56.100 0.138 0.000 0.898 186 R CB 2.095 32.430 30.300 0.058 0.000 1.183 186 R HN 0.970 nan 8.270 nan 0.000 0.456 187 c N 4.189 122.883 118.600 0.156 0.000 2.351 187 c HA 0.712 5.282 4.570 -0.000 0.000 0.326 187 c C -0.655 173.478 174.090 0.071 0.000 1.272 187 c CA -0.434 55.971 56.329 0.128 0.000 1.650 187 c CB -0.114 42.488 42.510 0.153 0.000 2.257 187 c HN 0.747 nan 8.230 nan 0.000 0.505 188 I N 4.732 125.327 120.570 0.042 0.000 2.569 188 I HA 0.561 4.731 4.170 -0.000 0.000 0.290 188 I C -0.538 175.566 176.117 -0.022 0.000 1.088 188 I CA -0.428 60.860 61.300 -0.021 0.000 1.047 188 I CB 1.825 39.809 38.000 -0.026 0.000 1.237 188 I HN 0.470 nan 8.210 nan 0.000 0.421 189 R N 3.542 123.991 120.500 -0.084 0.000 2.515 189 R HA 0.474 4.814 4.340 -0.000 0.000 0.291 189 R C -1.229 175.002 176.300 -0.114 0.000 1.046 189 R CA -0.416 55.650 56.100 -0.057 0.000 0.914 189 R CB 1.841 32.139 30.300 -0.004 0.000 1.191 189 R HN 0.606 nan 8.270 nan 0.000 0.435 190 S N 4.468 120.135 115.700 -0.055 0.000 2.562 190 S HA 0.409 4.879 4.470 -0.000 0.000 0.281 190 S C -0.169 174.417 174.600 -0.025 0.000 1.333 190 S CA -0.066 58.111 58.200 -0.040 0.000 1.052 190 S CB 0.368 63.581 63.200 0.022 0.000 0.884 190 S HN 0.402 nan 8.310 nan 0.000 0.506 191 M N 3.441 123.024 119.600 -0.028 0.000 2.528 191 M HA 0.451 4.931 4.480 -0.000 0.000 0.321 191 M C -2.552 173.767 176.300 0.032 0.000 1.153 191 M CA -2.885 52.411 55.300 -0.006 0.000 0.951 191 M CB 0.503 33.071 32.600 -0.052 0.000 1.705 191 M HN 0.245 nan 8.290 nan 0.000 0.451 192 P HA 0.160 nan 4.420 nan 0.000 0.269 192 P C 0.375 177.701 177.300 0.043 0.000 1.215 192 P CA -0.057 63.075 63.100 0.053 0.000 0.780 192 P CB 0.349 32.091 31.700 0.069 0.000 0.898 193 S N -1.209 114.517 115.700 0.043 0.000 2.548 193 S HA 0.017 4.487 4.470 -0.000 0.000 0.215 193 S C 0.564 175.180 174.600 0.027 0.000 0.976 193 S CA -0.012 58.209 58.200 0.034 0.000 0.908 193 S CB -0.272 62.948 63.200 0.034 0.000 0.781 193 S HN 0.467 nan 8.310 nan 0.000 0.519 194 D N 2.711 123.132 120.400 0.037 0.000 2.280 194 D HA 0.248 4.888 4.640 -0.000 0.000 0.243 194 D C -1.857 174.471 176.300 0.046 0.000 1.129 194 D CA -2.025 51.999 54.000 0.040 0.000 0.848 194 D CB 1.794 42.624 40.800 0.051 0.000 1.107 194 D HN -0.031 nan 8.370 nan 0.000 0.471 195 P HA -0.127 nan 4.420 nan 0.000 0.216 195 P C 0.739 178.109 177.300 0.117 0.000 1.153 195 P CA 0.975 64.085 63.100 0.016 0.000 0.858 195 P CB 0.363 32.057 31.700 -0.011 0.000 0.789 196 D N -1.038 119.444 120.400 0.136 0.000 2.264 196 D HA -0.074 4.565 4.640 -0.000 0.000 0.208 196 D C 1.685 178.141 176.300 0.260 0.000 0.966 196 D CA 0.826 54.947 54.000 0.203 0.000 0.864 196 D CB -0.069 40.816 40.800 0.141 0.000 0.933 196 D HN 0.301 nan 8.370 nan 0.000 0.499 197 R N 0.276 120.894 120.500 0.196 0.000 2.312 197 R HA 0.238 4.578 4.340 -0.000 0.000 0.205 197 R C 0.781 177.230 176.300 0.247 0.000 0.904 197 R CA -0.093 56.139 56.100 0.220 0.000 1.052 197 R CB 0.688 31.067 30.300 0.132 0.000 1.014 197 R HN -0.106 nan 8.270 nan 0.000 0.503 198 A N 1.421 124.321 122.820 0.133 0.000 3.056 198 A HA 0.254 4.574 4.320 -0.000 0.000 0.274 198 A C -1.076 176.501 177.584 -0.012 0.000 1.661 198 A CA -0.060 52.018 52.037 0.069 0.000 1.363 198 A CB -0.495 18.519 19.000 0.023 0.000 1.139 198 A HN 0.151 nan 8.150 nan 0.000 0.598 199 Y N 0.773 121.149 120.300 0.126 0.000 2.376 199 Y HA 0.565 5.115 4.550 -0.000 0.000 0.340 199 Y C 0.086 176.051 175.900 0.109 0.000 0.965 199 Y CA -0.909 57.256 58.100 0.107 0.000 1.078 199 Y CB 2.028 40.494 38.460 0.009 0.000 1.193 199 Y HN 0.533 nan 8.280 nan 0.000 0.452 200 N N 0.659 119.534 118.700 0.292 0.000 2.431 200 N HA 0.259 4.998 4.740 -0.000 0.000 0.275 200 N C -1.508 174.158 175.510 0.261 0.000 1.091 200 N CA -0.585 52.607 53.050 0.236 0.000 0.922 200 N CB 2.332 40.934 38.487 0.191 0.000 1.666 200 N HN 0.604 nan 8.380 nan 0.000 0.484 201 S N -0.267 115.547 115.700 0.191 0.000 2.617 201 S HA 0.602 5.071 4.470 -0.000 0.000 0.283 201 S C -0.204 174.511 174.600 0.193 0.000 1.189 201 S CA -0.560 57.733 58.200 0.155 0.000 1.036 201 S CB 1.481 64.749 63.200 0.112 0.000 1.014 201 S HN 0.561 nan 8.310 nan 0.000 0.522 202 c N 3.373 122.087 118.600 0.191 0.000 2.344 202 c HA 0.640 5.210 4.570 -0.000 0.000 0.326 202 c C -1.300 172.889 174.090 0.165 0.000 1.201 202 c CA -0.586 55.873 56.329 0.216 0.000 1.410 202 c CB -0.517 42.193 42.510 0.333 0.000 2.070 202 c HN 0.919 nan 8.230 nan 0.000 0.445 203 Y N 4.068 124.404 120.300 0.059 0.000 2.364 203 Y HA 0.707 5.257 4.550 -0.000 0.000 0.340 203 Y C -0.034 175.886 175.900 0.034 0.000 0.975 203 Y CA 0.151 58.275 58.100 0.039 0.000 1.089 203 Y CB 1.531 40.016 38.460 0.041 0.000 1.192 203 Y HN 0.632 nan 8.280 nan 0.000 0.454 204 S N 3.689 119.098 115.700 -0.486 0.000 2.607 204 S HA 0.960 5.430 4.470 -0.000 0.000 0.273 204 S C -1.619 172.432 174.600 -0.915 0.000 1.148 204 S CA 0.011 57.938 58.200 -0.456 0.000 0.833 204 S CB 1.296 64.373 63.200 -0.205 0.000 1.130 204 S HN 1.221 nan 8.310 nan 0.000 0.470 205 A N 0.812 123.112 122.820 -0.867 0.000 2.599 205 A HA 0.976 5.296 4.320 -0.000 0.000 0.290 205 A C -0.217 177.041 177.584 -0.545 0.000 1.101 205 A CA -0.151 51.437 52.037 -0.749 0.000 0.674 205 A CB 0.954 19.858 19.000 -0.159 0.000 1.277 205 A HN 1.723 nan 8.150 nan 0.000 0.419 206 G N -1.434 107.247 108.800 -0.198 0.000 2.506 206 G HA2 0.612 4.572 3.960 -0.000 0.000 0.292 206 G HA3 0.612 4.572 3.960 -0.000 0.000 0.292 206 G C -1.986 172.736 174.900 -0.296 0.000 1.425 206 G CA -0.131 44.852 45.100 -0.194 0.000 0.788 206 G HN 1.352 nan 8.290 nan 0.000 0.490 207 V N 0.436 119.913 119.914 -0.728 0.000 2.417 207 V HA 0.790 4.910 4.120 -0.000 0.000 0.291 207 V C -1.052 174.520 176.094 -0.869 0.000 1.024 207 V CA -0.381 61.619 62.300 -0.500 0.000 0.861 207 V CB 0.764 32.439 31.823 -0.248 0.000 0.985 207 V HN 0.543 nan 8.190 nan 0.000 0.436 208 F N 2.026 122.050 119.950 0.124 0.000 2.601 208 F HA 0.423 4.949 4.527 -0.000 0.000 0.309 208 F C 0.047 175.926 175.800 0.132 0.000 1.089 208 F CA -0.777 57.295 58.000 0.120 0.000 0.940 208 F CB 1.487 40.547 39.000 0.099 0.000 1.273 208 F HN 0.427 nan 8.300 nan 0.000 0.450 209 H N 4.394 123.591 119.070 0.211 0.000 2.864 209 H HA 0.421 4.977 4.556 -0.000 0.000 0.281 209 H C -0.979 174.306 175.328 -0.071 0.000 1.093 209 H CA 0.170 56.280 56.048 0.104 0.000 1.453 209 H CB 0.334 30.149 29.762 0.089 0.000 1.462 209 H HN 0.507 nan 8.280 nan 0.000 0.480 210 L N 5.905 127.057 121.223 -0.117 0.000 2.322 210 L HA 0.273 4.613 4.340 -0.000 0.000 0.279 210 L C 0.144 176.884 176.870 -0.217 0.000 1.036 210 L CA -0.930 53.771 54.840 -0.231 0.000 0.807 210 L CB 1.443 43.365 42.059 -0.227 0.000 1.226 210 L HN 0.579 nan 8.230 nan 0.000 0.433 211 H N 1.552 120.656 119.070 0.057 0.000 2.499 211 H HA 0.174 4.730 4.556 -0.000 0.000 0.340 211 H C -0.479 174.854 175.328 0.009 0.000 1.148 211 H CA -0.766 55.327 56.048 0.075 0.000 1.215 211 H CB 1.539 31.364 29.762 0.105 0.000 1.529 211 H HN 0.557 nan 8.280 nan 0.000 0.510 212 Q N 0.655 120.557 119.800 0.170 0.000 2.368 212 Q HA 0.023 4.363 4.340 -0.000 0.000 0.331 212 Q C 0.706 176.760 176.000 0.090 0.000 1.086 212 Q CA 1.403 57.281 55.803 0.125 0.000 1.031 212 Q CB 0.048 28.886 28.738 0.167 0.000 1.125 212 Q HN 1.036 nan 8.270 nan 0.000 0.389 213 G N 3.311 112.117 108.800 0.011 0.000 2.195 213 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 213 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 213 G C -0.341 174.489 174.900 -0.116 0.000 0.984 213 G CA 0.101 45.186 45.100 -0.024 0.000 0.633 213 G HN 0.725 nan 8.290 nan 0.000 0.525 214 D N 0.175 120.491 120.400 -0.139 0.000 2.382 214 D HA 0.522 5.162 4.640 -0.000 0.000 0.240 214 D C 0.680 176.821 176.300 -0.265 0.000 1.146 214 D CA 0.353 54.255 54.000 -0.162 0.000 0.897 214 D CB 0.876 41.578 40.800 -0.164 0.000 1.197 214 D HN 0.314 nan 8.370 nan 0.000 0.432 215 I N 2.289 122.735 120.570 -0.206 0.000 2.406 215 I HA 0.204 4.373 4.170 -0.000 0.000 0.290 215 I C -0.421 175.586 176.117 -0.183 0.000 0.999 215 I CA -0.724 60.449 61.300 -0.211 0.000 1.124 215 I CB 1.597 39.511 38.000 -0.144 0.000 1.289 215 I HN 0.039 nan 8.210 nan 0.000 0.441 216 I N 5.187 125.644 120.570 -0.188 0.000 2.359 216 I HA 0.367 4.537 4.170 -0.000 0.000 0.294 216 I C 0.411 176.465 176.117 -0.104 0.000 0.987 216 I CA -0.351 60.859 61.300 -0.150 0.000 1.225 216 I CB 1.327 39.269 38.000 -0.098 0.000 1.366 216 I HN 0.567 nan 8.210 nan 0.000 0.466 217 T N 3.180 117.667 114.554 -0.112 0.000 2.885 217 T HA 0.770 5.120 4.350 -0.000 0.000 0.285 217 T C -0.477 174.175 174.700 -0.079 0.000 1.019 217 T CA -0.754 61.309 62.100 -0.062 0.000 1.010 217 T CB 2.175 71.003 68.868 -0.067 0.000 1.022 217 T HN 0.188 nan 8.240 nan 0.000 0.466 218 V N 2.806 122.729 119.914 0.016 0.000 2.409 218 V HA 0.514 4.634 4.120 -0.000 0.000 0.290 218 V C -0.354 175.764 176.094 0.039 0.000 1.017 218 V CA -0.765 61.547 62.300 0.019 0.000 0.841 218 V CB 1.336 33.246 31.823 0.145 0.000 1.003 218 V HN 0.877 nan 8.190 nan 0.000 0.426 219 K N 4.856 125.251 120.400 -0.009 0.000 2.397 219 K HA 0.645 4.965 4.320 -0.000 0.000 0.253 219 K C -1.375 175.233 176.600 0.014 0.000 0.932 219 K CA -0.831 55.454 56.287 -0.004 0.000 0.795 219 K CB 2.738 35.221 32.500 -0.028 0.000 1.159 219 K HN 0.428 nan 8.250 nan 0.000 0.424 220 I N 4.463 125.055 120.570 0.036 0.000 2.291 220 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 220 I C -2.024 174.099 176.117 0.009 0.000 1.064 220 I CA -2.295 59.043 61.300 0.063 0.000 1.269 220 I CB 0.983 39.071 38.000 0.146 0.000 1.418 220 I HN 0.329 nan 8.210 nan 0.000 0.485 221 P HA 0.143 nan 4.420 nan 0.000 0.249 221 P C -0.689 176.588 177.300 -0.039 0.000 1.686 221 P CA -0.013 63.069 63.100 -0.031 0.000 0.873 221 P CB -0.025 31.652 31.700 -0.038 0.000 1.828 222 R N 0.307 120.787 120.500 -0.032 0.000 2.725 222 R HA 0.703 5.043 4.340 -0.000 0.000 0.277 222 R C -0.396 175.893 176.300 -0.019 0.000 0.987 222 R CA -0.854 55.226 56.100 -0.033 0.000 0.901 222 R CB 1.148 31.415 30.300 -0.055 0.000 1.207 222 R HN -0.029 nan 8.270 nan 0.000 0.463 223 A N 1.925 124.735 122.820 -0.018 0.000 2.425 223 A HA 0.262 4.582 4.320 -0.000 0.000 0.249 223 A C -0.175 177.399 177.584 -0.017 0.000 1.084 223 A CA -0.203 51.824 52.037 -0.017 0.000 0.781 223 A CB -0.033 18.957 19.000 -0.016 0.000 1.019 223 A HN 0.871 nan 8.150 nan 0.000 0.490 224 N N -1.009 117.680 118.700 -0.018 0.000 2.721 224 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 224 N C 0.241 175.743 175.510 -0.014 0.000 1.072 224 N CA 1.026 54.064 53.050 -0.020 0.000 0.710 224 N CB -1.699 36.774 38.487 -0.023 0.000 0.993 224 N HN 1.194 nan 8.380 nan 0.000 0.547 225 A N 0.559 123.381 122.820 0.003 0.000 2.546 225 A HA 0.083 4.403 4.320 -0.000 0.000 0.243 225 A C 0.778 178.386 177.584 0.040 0.000 1.063 225 A CA 0.405 52.467 52.037 0.041 0.000 0.757 225 A CB 0.363 19.426 19.000 0.106 0.000 0.991 225 A HN 0.220 nan 8.150 nan 0.000 0.503 226 K N 1.970 122.397 120.400 0.046 0.000 2.263 226 K HA 0.423 4.743 4.320 -0.000 0.000 0.282 226 K C -0.920 175.725 176.600 0.075 0.000 1.089 226 K CA -0.072 56.225 56.287 0.016 0.000 0.907 226 K CB 0.283 32.746 32.500 -0.062 0.000 1.148 226 K HN 0.625 nan 8.250 nan 0.000 0.470 227 L N -0.749 120.484 121.223 0.016 0.000 2.434 227 L HA 0.524 4.863 4.340 -0.000 0.000 0.260 227 L C -0.208 176.625 176.870 -0.062 0.000 0.983 227 L CA -0.792 54.013 54.840 -0.058 0.000 0.820 227 L CB 1.950 43.894 42.059 -0.191 0.000 1.361 227 L HN 0.196 nan 8.230 nan 0.000 0.410 228 S N 1.257 116.919 115.700 -0.064 0.000 2.549 228 S HA 0.432 4.901 4.470 -0.000 0.000 0.279 228 S C 0.790 175.352 174.600 -0.062 0.000 1.321 228 S CA -0.504 57.682 58.200 -0.022 0.000 1.054 228 S CB 0.256 63.469 63.200 0.023 0.000 0.899 228 S HN 0.727 nan 8.310 nan 0.000 0.497 229 L N 3.779 124.973 121.223 -0.049 0.000 2.591 229 L HA 0.161 4.501 4.340 -0.000 0.000 0.228 229 L C 1.352 178.194 176.870 -0.046 0.000 1.133 229 L CA -0.128 54.673 54.840 -0.065 0.000 0.880 229 L CB -0.331 41.690 42.059 -0.063 0.000 1.033 229 L HN 0.600 nan 8.230 nan 0.000 0.450 230 S N 1.397 117.072 115.700 -0.041 0.000 2.537 230 S HA 0.084 4.554 4.470 -0.000 0.000 0.286 230 S C -1.030 173.512 174.600 -0.097 0.000 1.299 230 S CA -1.164 56.967 58.200 -0.115 0.000 1.067 230 S CB 0.788 63.934 63.200 -0.089 0.000 0.864 230 S HN 0.045 nan 8.310 nan 0.000 0.494 231 P HA -0.069 nan 4.420 nan 0.000 0.223 231 P C 0.281 177.695 177.300 0.190 0.000 1.151 231 P CA 1.240 64.356 63.100 0.028 0.000 0.787 231 P CB -0.285 31.416 31.700 0.002 0.000 0.788 232 H N -2.865 116.364 119.070 0.265 0.000 2.551 232 H HA 0.418 4.974 4.556 -0.000 0.000 0.271 232 H C 1.841 177.403 175.328 0.390 0.000 0.984 232 H CA 0.573 56.803 56.048 0.304 0.000 1.164 232 H CB -0.918 28.939 29.762 0.158 0.000 1.437 232 H HN 0.067 nan 8.280 nan 0.000 0.550 233 G N -0.216 108.811 108.800 0.379 0.000 2.651 233 G HA2 0.086 4.046 3.960 -0.000 0.000 0.207 233 G HA3 0.086 4.046 3.960 -0.000 0.000 0.207 233 G C 0.179 175.109 174.900 0.049 0.000 1.131 233 G CA 0.200 45.443 45.100 0.238 0.000 0.816 233 G HN 0.355 nan 8.290 nan 0.000 0.534 234 T N 1.046 115.640 114.554 0.067 0.000 2.841 234 T HA 0.612 4.961 4.350 -0.000 0.000 0.285 234 T C -1.260 173.542 174.700 0.171 0.000 0.991 234 T CA -0.356 61.704 62.100 -0.067 0.000 0.966 234 T CB 1.587 70.420 68.868 -0.058 0.000 0.962 234 T HN 0.342 nan 8.240 nan 0.000 0.438 235 F N 1.569 121.655 119.950 0.228 0.000 2.817 235 F HA 0.878 5.405 4.527 -0.000 0.000 0.317 235 F C -2.394 173.295 175.800 -0.185 0.000 1.168 235 F CA -1.703 56.360 58.000 0.105 0.000 0.911 235 F CB 1.087 40.106 39.000 0.033 0.000 1.337 235 F HN 0.509 nan 8.300 nan 0.000 0.464 236 L N 0.944 121.988 121.223 -0.298 0.000 2.526 236 L HA 0.964 5.304 4.340 -0.000 0.000 0.263 236 L C -0.876 175.522 176.870 -0.787 0.000 0.943 236 L CA 0.011 54.424 54.840 -0.712 0.000 0.859 236 L CB 2.022 43.264 42.059 -1.362 0.000 1.313 236 L HN 1.325 nan 8.230 nan 0.000 0.406 237 G N 2.369 110.408 108.800 -1.269 0.000 2.684 237 G HA2 0.754 4.714 3.960 -0.000 0.000 0.290 237 G HA3 0.754 4.714 3.960 -0.000 0.000 0.290 237 G C -2.114 172.026 174.900 -1.267 0.000 1.425 237 G CA -0.522 43.869 45.100 -1.182 0.000 0.822 237 G HN 0.382 nan 8.290 nan 0.000 0.482 238 F N -0.715 119.102 119.950 -0.222 0.000 2.591 238 F HA 0.633 5.160 4.527 -0.000 0.000 0.309 238 F C -0.309 175.606 175.800 0.192 0.000 1.098 238 F CA -0.917 57.099 58.000 0.027 0.000 0.937 238 F CB 2.834 41.843 39.000 0.015 0.000 1.250 238 F HN 0.326 nan 8.300 nan 0.000 0.447 239 V N 2.218 122.373 119.914 0.401 0.000 2.569 239 V HA 0.361 4.480 4.120 -0.000 0.000 0.301 239 V C -0.491 175.670 176.094 0.112 0.000 1.044 239 V CA -1.224 61.229 62.300 0.255 0.000 0.874 239 V CB 1.883 33.825 31.823 0.198 0.000 1.002 239 V HN 0.681 nan 8.190 nan 0.000 0.424 240 K N 4.901 125.273 120.400 -0.047 0.000 2.312 240 K HA 0.588 4.908 4.320 -0.000 0.000 0.287 240 K C -0.683 175.647 176.600 -0.450 0.000 1.062 240 K CA -0.310 55.710 56.287 -0.444 0.000 0.934 240 K CB 0.549 32.772 32.500 -0.461 0.000 1.027 240 K HN 0.597 nan 8.250 nan 0.000 0.478 241 L N 0.000 120.953 121.223 -0.451 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.564 54.840 -0.461 0.000 0.813 241 L CB 0.000 41.906 42.059 -0.255 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502