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 1u5y_1_B 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 0.000 176.636 176.600 0.060 0.000 0.988 105 K CA 0.000 56.328 56.287 0.069 0.000 0.838 105 K CB 0.000 32.532 32.500 0.053 0.000 1.064 106 H N 0.854 119.924 119.070 0.000 0.000 2.928 106 H HA 0.029 4.584 4.556 -0.002 0.000 0.338 106 H C 0.281 175.620 175.328 0.019 0.000 1.047 106 H CA 0.467 56.512 56.048 -0.004 0.000 1.435 106 H CB 1.368 31.127 29.762 -0.005 0.000 1.428 106 H HN 0.380 nan 8.280 nan 0.000 0.590 107 S N 2.026 117.790 115.700 0.106 0.000 2.549 107 S HA 0.295 4.763 4.470 -0.003 0.000 0.279 107 S C -0.134 174.566 174.600 0.167 0.000 1.321 107 S CA -0.632 57.636 58.200 0.112 0.000 1.054 107 S CB 0.131 63.387 63.200 0.094 0.000 0.899 107 S HN 0.490 nan 8.310 nan 0.000 0.497 108 V N 3.755 123.762 119.914 0.155 0.000 3.188 108 V HA 0.913 5.031 4.120 -0.003 0.000 0.305 108 V C -1.992 174.196 176.094 0.157 0.000 1.232 108 V CA -0.939 61.472 62.300 0.185 0.000 1.043 108 V CB 2.007 33.931 31.823 0.168 0.000 1.068 108 V HN 0.763 nan 8.190 nan 0.000 0.439 109 L N 2.866 124.209 121.223 0.200 0.000 2.562 109 L HA 0.711 5.049 4.340 -0.003 0.000 0.266 109 L C -1.464 175.552 176.870 0.244 0.000 0.949 109 L CA -0.105 54.833 54.840 0.164 0.000 0.879 109 L CB 1.812 43.899 42.059 0.046 0.000 1.278 109 L HN 1.132 nan 8.230 nan 0.000 0.404 110 H N 4.391 123.520 119.070 0.099 0.000 2.505 110 H HA 0.816 5.370 4.556 -0.003 0.000 0.338 110 H C -1.594 173.784 175.328 0.083 0.000 1.057 110 H CA -0.315 55.791 56.048 0.097 0.000 1.202 110 H CB 1.189 31.020 29.762 0.116 0.000 1.466 110 H HN 0.571 nan 8.280 nan 0.000 0.499 111 L N 5.259 126.344 121.223 -0.230 0.000 2.354 111 L HA 0.622 4.961 4.340 -0.003 0.000 0.269 111 L C -0.494 176.383 176.870 0.012 0.000 1.005 111 L CA -1.224 53.563 54.840 -0.088 0.000 0.819 111 L CB 2.019 44.023 42.059 -0.092 0.000 1.311 111 L HN 0.512 nan 8.230 nan 0.000 0.423 112 V N -0.270 119.767 119.914 0.206 0.000 3.001 112 V HA 0.760 4.878 4.120 -0.003 0.000 0.314 112 V C -2.764 173.494 176.094 0.273 0.000 1.099 112 V CA -2.684 59.783 62.300 0.279 0.000 0.989 112 V CB 1.941 33.810 31.823 0.077 0.000 1.040 112 V HN 0.492 nan 8.190 nan 0.000 0.434 113 P HA 0.246 nan 4.420 nan 0.000 0.276 113 P C 0.358 177.551 177.300 -0.177 0.000 1.235 113 P CA 0.126 63.054 63.100 -0.286 0.000 0.772 113 P CB 1.588 33.068 31.700 -0.367 0.000 0.871 114 V N 2.480 122.275 119.914 -0.198 0.000 2.949 114 V HA 0.246 4.364 4.120 -0.003 0.000 0.245 114 V C 0.179 176.178 176.094 -0.159 0.000 1.086 114 V CA 1.420 63.640 62.300 -0.133 0.000 1.097 114 V CB -0.179 31.593 31.823 -0.085 0.000 0.762 114 V HN 0.497 nan 8.190 nan 0.000 0.470 115 N N -1.124 117.441 118.700 -0.225 0.000 3.227 115 N HA 0.433 5.171 4.740 -0.003 0.000 0.241 115 N C -1.678 173.678 175.510 -0.257 0.000 1.480 115 N CA -0.299 52.629 53.050 -0.203 0.000 0.886 115 N CB 1.691 40.091 38.487 -0.145 0.000 1.406 115 N HN 0.163 nan 8.380 nan 0.000 0.514 116 I N 0.569 121.018 120.570 -0.202 0.000 2.410 116 I HA 0.365 4.534 4.170 -0.003 0.000 0.286 116 I C 0.407 176.441 176.117 -0.138 0.000 1.009 116 I CA -0.744 60.440 61.300 -0.194 0.000 1.111 116 I CB 1.726 39.620 38.000 -0.177 0.000 1.262 116 I HN 0.392 nan 8.210 nan 0.000 0.443 117 T N 1.326 115.803 114.554 -0.127 0.000 2.882 117 T HA 0.610 4.958 4.350 -0.003 0.000 0.287 117 T C -0.016 174.643 174.700 -0.070 0.000 0.992 117 T CA -0.772 61.276 62.100 -0.087 0.000 1.076 117 T CB 1.623 70.446 68.868 -0.075 0.000 0.961 117 T HN 0.546 nan 8.240 nan 0.000 0.490 118 S N 0.713 116.382 115.700 -0.052 0.000 2.536 118 S HA 0.540 5.008 4.470 -0.003 0.000 0.246 118 S C -0.127 174.455 174.600 -0.030 0.000 1.077 118 S CA -0.729 57.448 58.200 -0.039 0.000 1.091 118 S CB -0.060 63.118 63.200 -0.037 0.000 1.148 118 S HN 1.165 nan 8.310 nan 0.000 0.447 119 K N 1.611 121.996 120.400 -0.025 0.000 2.485 119 K HA 0.641 4.960 4.320 -0.003 0.000 0.277 119 K C 1.509 178.099 176.600 -0.017 0.000 0.990 119 K CA 0.455 56.730 56.287 -0.020 0.000 0.994 119 K CB -0.296 32.193 32.500 -0.018 0.000 0.906 119 K HN 1.162 nan 8.250 nan 0.000 0.488 120 A N 1.188 123.999 122.820 -0.015 0.000 1.972 120 A HA -0.028 4.290 4.320 -0.003 0.000 0.219 120 A C 0.590 178.168 177.584 -0.010 0.000 1.169 120 A CA 1.604 53.634 52.037 -0.012 0.000 0.635 120 A CB 0.212 19.206 19.000 -0.011 0.000 0.810 120 A HN 0.799 nan 8.150 nan 0.000 0.446 121 D N -1.237 119.157 120.400 -0.010 0.000 2.613 121 D HA 0.288 4.926 4.640 -0.003 0.000 0.312 121 D C 0.333 176.628 176.300 -0.009 0.000 1.202 121 D CA 0.713 54.708 54.000 -0.009 0.000 0.825 121 D CB 0.770 41.566 40.800 -0.008 0.000 1.113 121 D HN 0.372 nan 8.370 nan 0.000 0.502 122 S N -1.105 114.589 115.700 -0.010 0.000 2.661 122 S HA 0.021 4.489 4.470 -0.003 0.000 0.275 122 S C 0.724 175.318 174.600 -0.010 0.000 1.075 122 S CA -0.221 57.973 58.200 -0.010 0.000 1.251 122 S CB 0.985 64.177 63.200 -0.013 0.000 1.167 122 S HN 0.103 nan 8.310 nan 0.000 0.648 123 D N 0.840 121.235 120.400 -0.008 0.000 3.059 123 D HA -0.128 4.510 4.640 -0.003 0.000 0.220 123 D C -0.080 176.217 176.300 -0.006 0.000 1.169 123 D CA 1.374 55.370 54.000 -0.006 0.000 0.902 123 D CB -1.467 39.329 40.800 -0.006 0.000 1.116 123 D HN 0.819 nan 8.370 nan 0.000 0.417 124 V N -3.880 116.029 119.914 -0.008 0.000 3.007 124 V HA 0.816 4.934 4.120 -0.003 0.000 0.311 124 V C -0.027 176.060 176.094 -0.012 0.000 1.120 124 V CA -0.545 61.751 62.300 -0.008 0.000 0.980 124 V CB 2.514 34.330 31.823 -0.012 0.000 1.033 124 V HN -0.078 nan 8.190 nan 0.000 0.429 125 T N 2.733 117.281 114.554 -0.010 0.000 2.841 125 T HA 0.580 4.928 4.350 -0.003 0.000 0.285 125 T C -0.664 174.013 174.700 -0.037 0.000 0.991 125 T CA -0.211 61.874 62.100 -0.025 0.000 0.966 125 T CB 1.558 70.418 68.868 -0.013 0.000 0.962 125 T HN 0.952 nan 8.240 nan 0.000 0.438 126 E N 1.687 121.850 120.200 -0.062 0.000 2.235 126 E HA 0.665 5.013 4.350 -0.003 0.000 0.265 126 E C -1.082 175.416 176.600 -0.170 0.000 0.940 126 E CA -0.839 55.513 56.400 -0.080 0.000 0.819 126 E CB 1.437 31.103 29.700 -0.056 0.000 1.206 126 E HN 0.305 nan 8.360 nan 0.000 0.409 127 V N 3.538 123.301 119.914 -0.252 0.000 2.398 127 V HA 0.290 4.409 4.120 -0.003 0.000 0.286 127 V C 0.115 175.792 176.094 -0.696 0.000 1.026 127 V CA -0.591 61.354 62.300 -0.591 0.000 0.868 127 V CB 1.310 32.548 31.823 -0.976 0.000 0.982 127 V HN 0.719 nan 8.190 nan 0.000 0.443 128 M N 4.349 123.616 119.600 -0.556 0.000 2.188 128 M HA 0.306 4.785 4.480 -0.003 0.000 0.354 128 M C -0.874 175.092 176.300 -0.557 0.000 1.342 128 M CA 0.285 55.346 55.300 -0.399 0.000 1.117 128 M CB 0.616 33.087 32.600 -0.216 0.000 1.670 128 M HN 0.611 nan 8.290 nan 0.000 0.466 129 W N 2.406 123.681 121.300 -0.043 0.000 2.578 129 W HA 0.494 5.152 4.660 -0.003 0.000 0.353 129 W C -0.267 176.230 176.519 -0.036 0.000 1.088 129 W CA -0.459 56.862 57.345 -0.039 0.000 1.235 129 W CB 0.988 30.430 29.460 -0.030 0.000 1.362 129 W HN 0.458 nan 8.180 nan 0.000 0.592 130 Q N 1.642 121.586 119.800 0.240 0.000 2.315 130 Q HA 0.485 4.824 4.340 -0.003 0.000 0.273 130 Q C -2.862 173.205 176.000 0.112 0.000 1.053 130 Q CA -2.362 53.518 55.803 0.128 0.000 0.817 130 Q CB 2.693 31.470 28.738 0.064 0.000 1.326 130 Q HN 0.073 nan 8.270 nan 0.000 0.423 131 P HA -0.004 nan 4.420 nan 0.000 0.276 131 P C 0.481 177.813 177.300 0.053 0.000 1.230 131 P CA -0.316 62.817 63.100 0.055 0.000 0.776 131 P CB 1.442 33.168 31.700 0.043 0.000 0.888 132 V N 0.432 120.378 119.914 0.053 0.000 3.605 132 V HA 0.372 4.490 4.120 -0.003 0.000 0.284 132 V C 0.221 176.372 176.094 0.095 0.000 1.386 132 V CA 0.125 62.465 62.300 0.067 0.000 1.053 132 V CB -0.012 31.849 31.823 0.063 0.000 0.857 132 V HN 0.328 nan 8.190 nan 0.000 0.436 133 L N 1.152 122.444 121.223 0.116 0.000 2.505 133 L HA 0.758 5.096 4.340 -0.003 0.000 0.266 133 L C -0.938 175.997 176.870 0.109 0.000 0.954 133 L CA -0.705 54.208 54.840 0.122 0.000 0.852 133 L CB 2.070 44.228 42.059 0.165 0.000 1.282 133 L HN 0.319 nan 8.230 nan 0.000 0.403 134 R N 3.821 124.371 120.500 0.083 0.000 2.522 134 R HA 0.684 5.022 4.340 -0.003 0.000 0.283 134 R C -1.574 174.767 176.300 0.067 0.000 1.074 134 R CA -0.747 55.395 56.100 0.071 0.000 0.925 134 R CB 1.581 31.913 30.300 0.054 0.000 1.205 134 R HN 0.809 nan 8.270 nan 0.000 0.436 135 R N 3.089 123.633 120.500 0.073 0.000 2.538 135 R HA 0.580 4.919 4.340 -0.003 0.000 0.292 135 R C -0.762 175.578 176.300 0.067 0.000 1.008 135 R CA 0.433 56.573 56.100 0.067 0.000 0.896 135 R CB 1.819 32.163 30.300 0.073 0.000 1.187 135 R HN 0.877 nan 8.270 nan 0.000 0.440 136 G N 2.568 111.401 108.800 0.055 0.000 2.795 136 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.664 136 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.664 136 G C -0.257 174.678 174.900 0.059 0.000 1.381 136 G CA -0.378 44.754 45.100 0.055 0.000 0.853 136 G HN 0.661 nan 8.290 nan 0.000 0.545 137 R N 0.328 120.869 120.500 0.068 0.000 2.565 137 R HA 0.261 4.599 4.340 -0.003 0.000 0.347 137 R C 2.220 178.598 176.300 0.129 0.000 1.010 137 R CA 0.516 56.668 56.100 0.087 0.000 1.126 137 R CB 0.779 31.126 30.300 0.079 0.000 1.331 137 R HN 0.768 nan 8.270 nan 0.000 0.552 138 G N 0.827 109.694 108.800 0.110 0.000 2.598 138 G HA2 0.005 3.963 3.960 -0.003 0.000 0.215 138 G HA3 0.005 3.963 3.960 -0.003 0.000 0.215 138 G C 0.525 175.432 174.900 0.012 0.000 1.131 138 G CA 0.491 45.672 45.100 0.134 0.000 0.785 138 G HN 0.023 nan 8.290 nan 0.000 0.539 139 L N -0.686 120.485 121.223 -0.087 0.000 2.354 139 L HA 0.612 4.950 4.340 -0.003 0.000 0.264 139 L C -0.766 175.964 176.870 -0.233 0.000 1.008 139 L CA -0.807 53.827 54.840 -0.343 0.000 0.819 139 L CB 2.742 44.481 42.059 -0.533 0.000 1.339 139 L HN -0.138 nan 8.230 nan 0.000 0.420 140 E N 1.816 121.809 120.200 -0.345 0.000 2.317 140 E HA 0.480 4.829 4.350 -0.003 0.000 0.270 140 E C -1.449 175.051 176.600 -0.167 0.000 0.899 140 E CA -0.555 55.770 56.400 -0.125 0.000 0.814 140 E CB 2.131 31.922 29.700 0.152 0.000 1.296 140 E HN 0.680 nan 8.360 nan 0.000 0.404 141 A N 3.839 126.603 122.820 -0.093 0.000 2.401 141 A HA 0.396 4.714 4.320 -0.003 0.000 0.259 141 A C -0.154 177.438 177.584 0.013 0.000 1.103 141 A CA -0.074 51.937 52.037 -0.043 0.000 0.789 141 A CB 0.694 19.706 19.000 0.020 0.000 1.035 141 A HN 0.526 nan 8.150 nan 0.000 0.491 142 Q N 1.496 121.312 119.800 0.027 0.000 2.406 142 Q HA 0.488 4.827 4.340 -0.003 0.000 0.244 142 Q C 0.450 176.475 176.000 0.042 0.000 0.884 142 Q CA 0.836 56.663 55.803 0.040 0.000 0.813 142 Q CB 1.234 29.999 28.738 0.045 0.000 1.368 142 Q HN 2.093 nan 8.270 nan 0.000 0.439 143 G N 3.625 112.446 108.800 0.035 0.000 2.629 143 G HA2 -0.419 3.539 3.960 -0.003 0.000 0.313 143 G HA3 -0.419 3.539 3.960 -0.003 0.000 0.313 143 G C 0.172 175.086 174.900 0.024 0.000 1.217 143 G CA 0.792 45.902 45.100 0.016 0.000 0.994 143 G HN 0.817 nan 8.290 nan 0.000 0.549 144 D N 1.085 121.495 120.400 0.017 0.000 2.358 144 D HA 0.411 5.050 4.640 -0.003 0.000 0.224 144 D C 1.108 177.486 176.300 0.130 0.000 1.123 144 D CA 0.614 54.626 54.000 0.020 0.000 0.833 144 D CB -0.055 40.723 40.800 -0.037 0.000 0.946 144 D HN 1.114 nan 8.370 nan 0.000 0.505 145 I N -3.869 116.779 120.570 0.129 0.000 3.004 145 I HA 0.605 4.773 4.170 -0.003 0.000 0.305 145 I C -1.660 174.468 176.117 0.019 0.000 1.312 145 I CA -1.465 59.886 61.300 0.085 0.000 0.992 145 I CB 2.151 40.158 38.000 0.012 0.000 1.282 145 I HN -0.343 nan 8.210 nan 0.000 0.449 146 V N 3.691 123.560 119.914 -0.075 0.000 2.448 146 V HA 0.530 4.649 4.120 -0.003 0.000 0.295 146 V C 0.127 176.009 176.094 -0.353 0.000 1.025 146 V CA -0.587 61.577 62.300 -0.225 0.000 0.859 146 V CB 1.772 33.410 31.823 -0.308 0.000 0.988 146 V HN 0.689 nan 8.190 nan 0.000 0.431 147 R N 3.073 123.278 120.500 -0.492 0.000 2.404 147 R HA 0.656 4.994 4.340 -0.003 0.000 0.291 147 R C -1.111 174.489 176.300 -1.166 0.000 1.025 147 R CA -0.661 54.930 56.100 -0.847 0.000 0.991 147 R CB 1.902 31.587 30.300 -1.025 0.000 1.053 147 R HN 0.465 nan 8.270 nan 0.000 0.479 148 V N 2.727 122.000 119.914 -1.067 0.000 2.370 148 V HA 0.147 4.266 4.120 -0.003 0.000 0.283 148 V C -0.007 175.717 176.094 -0.617 0.000 1.023 148 V CA -0.374 61.465 62.300 -0.768 0.000 0.857 148 V CB 1.114 32.664 31.823 -0.454 0.000 0.985 148 V HN 0.882 nan 8.190 nan 0.000 0.443 149 W N 1.108 122.364 121.300 -0.074 0.000 2.907 149 W HA 0.232 4.890 4.660 -0.002 0.000 0.271 149 W C 0.573 177.096 176.519 0.006 0.000 1.253 149 W CA -0.429 56.900 57.345 -0.027 0.000 1.501 149 W CB 0.683 30.125 29.460 -0.030 0.000 1.047 149 W HN 0.479 nan 8.180 nan 0.000 0.610 150 D N 0.440 120.964 120.400 0.207 0.000 2.414 150 D HA 0.164 4.802 4.640 -0.003 0.000 0.232 150 D C -0.275 176.130 176.300 0.174 0.000 1.070 150 D CA -0.121 53.987 54.000 0.179 0.000 0.839 150 D CB 1.050 41.955 40.800 0.175 0.000 1.079 150 D HN -0.348 nan 8.370 nan 0.000 0.521 151 T N 2.230 116.844 114.554 0.100 0.000 2.902 151 T HA 0.563 4.911 4.350 -0.003 0.000 0.301 151 T C 0.419 175.094 174.700 -0.041 0.000 1.012 151 T CA 0.400 62.503 62.100 0.005 0.000 1.151 151 T CB 0.733 69.591 68.868 -0.016 0.000 0.946 151 T HN 0.579 nan 8.240 nan 0.000 0.542 152 G N 1.940 110.649 108.800 -0.150 0.000 2.321 152 G HA2 0.424 4.382 3.960 -0.003 0.000 0.296 152 G HA3 0.424 4.382 3.960 -0.003 0.000 0.296 152 G C -1.694 173.062 174.900 -0.240 0.000 1.287 152 G CA -1.014 43.940 45.100 -0.244 0.000 0.846 152 G HN 0.684 nan 8.290 nan 0.000 0.508 153 I N 0.697 121.142 120.570 -0.208 0.000 2.336 153 I HA 0.480 4.649 4.170 -0.003 0.000 0.292 153 I C -1.040 175.008 176.117 -0.114 0.000 0.991 153 I CA -0.545 60.734 61.300 -0.036 0.000 1.227 153 I CB 1.249 39.259 38.000 0.016 0.000 1.366 153 I HN 0.399 nan 8.210 nan 0.000 0.466 154 Y N 5.628 125.976 120.300 0.080 0.000 2.425 154 Y HA 0.396 4.944 4.550 -0.003 0.000 0.344 154 Y C -0.291 175.683 175.900 0.123 0.000 0.969 154 Y CA -0.944 57.232 58.100 0.127 0.000 1.052 154 Y CB 2.070 40.646 38.460 0.193 0.000 1.215 154 Y HN 0.375 nan 8.280 nan 0.000 0.451 155 L N 4.619 125.987 121.223 0.242 0.000 2.380 155 L HA 0.491 4.830 4.340 -0.003 0.000 0.273 155 L C -1.409 175.568 176.870 0.178 0.000 1.138 155 L CA -0.177 54.771 54.840 0.180 0.000 0.832 155 L CB 0.446 42.592 42.059 0.144 0.000 1.124 155 L HN 0.579 nan 8.230 nan 0.000 0.454 156 L N 6.756 128.045 121.223 0.112 0.000 2.409 156 L HA 0.587 4.926 4.340 -0.003 0.000 0.272 156 L C -1.307 175.542 176.870 -0.035 0.000 0.980 156 L CA -0.398 54.371 54.840 -0.117 0.000 0.826 156 L CB 1.540 43.622 42.059 0.039 0.000 1.268 156 L HN 0.650 nan 8.230 nan 0.000 0.407 157 Y N 1.632 121.851 120.300 -0.134 0.000 2.576 157 Y HA 0.878 5.427 4.550 -0.002 0.000 0.346 157 Y C -0.662 175.163 175.900 -0.124 0.000 1.018 157 Y CA -1.178 56.832 58.100 -0.151 0.000 1.050 157 Y CB 1.997 40.435 38.460 -0.037 0.000 1.280 157 Y HN 0.588 nan 8.280 nan 0.000 0.474 158 S N 1.776 117.432 115.700 -0.073 0.000 2.603 158 S HA 0.386 4.854 4.470 -0.003 0.000 0.274 158 S C -1.865 172.577 174.600 -0.263 0.000 1.168 158 S CA -0.543 57.586 58.200 -0.119 0.000 0.963 158 S CB 1.519 64.694 63.200 -0.043 0.000 1.078 158 S HN 0.913 nan 8.310 nan 0.000 0.477 159 Q N 3.491 123.085 119.800 -0.342 0.000 2.356 159 Q HA 0.765 5.103 4.340 -0.003 0.000 0.270 159 Q C -1.910 173.917 176.000 -0.288 0.000 1.058 159 Q CA -0.742 54.859 55.803 -0.338 0.000 0.802 159 Q CB 2.018 30.425 28.738 -0.552 0.000 1.303 159 Q HN 0.567 nan 8.270 nan 0.000 0.444 160 V N 4.097 123.903 119.914 -0.182 0.000 2.577 160 V HA 0.368 4.487 4.120 -0.003 0.000 0.303 160 V C -1.010 174.859 176.094 -0.375 0.000 1.042 160 V CA -0.840 61.257 62.300 -0.339 0.000 0.872 160 V CB 1.647 33.158 31.823 -0.519 0.000 0.998 160 V HN 0.731 nan 8.190 nan 0.000 0.423 161 L N 5.784 126.817 121.223 -0.316 0.000 2.264 161 L HA 0.632 4.970 4.340 -0.003 0.000 0.289 161 L C -0.940 175.787 176.870 -0.239 0.000 1.044 161 L CA 0.253 55.008 54.840 -0.141 0.000 0.807 161 L CB 0.494 42.541 42.059 -0.020 0.000 1.192 161 L HN 0.446 nan 8.230 nan 0.000 0.425 162 F N 4.531 124.545 119.950 0.107 0.000 2.405 162 F HA 0.336 4.861 4.527 -0.003 0.000 0.355 162 F C 1.562 177.480 175.800 0.197 0.000 1.121 162 F CA -0.177 57.904 58.000 0.135 0.000 1.112 162 F CB 0.861 39.930 39.000 0.115 0.000 1.126 162 F HN 0.603 nan 8.300 nan 0.000 0.481 163 H N 0.417 119.574 119.070 0.144 0.000 2.491 163 H HA -0.063 4.492 4.556 -0.003 0.000 0.290 163 H C 0.070 175.542 175.328 0.240 0.000 1.050 163 H CA 0.300 56.410 56.048 0.104 0.000 1.309 163 H CB 0.354 30.136 29.762 0.032 0.000 1.392 163 H HN 0.531 nan 8.280 nan 0.000 0.554 164 D N 0.537 121.157 120.400 0.368 0.000 2.414 164 D HA 0.206 4.845 4.640 -0.003 0.000 0.242 164 D C 0.540 176.961 176.300 0.201 0.000 1.129 164 D CA 0.237 54.382 54.000 0.243 0.000 0.885 164 D CB 1.324 42.237 40.800 0.189 0.000 1.198 164 D HN 0.123 nan 8.370 nan 0.000 0.437 165 V N 0.577 120.564 119.914 0.122 0.000 3.420 165 V HA 0.431 4.549 4.120 -0.003 0.000 0.295 165 V C 1.174 177.280 176.094 0.020 0.000 1.201 165 V CA -0.262 62.068 62.300 0.050 0.000 0.995 165 V CB 0.329 32.164 31.823 0.019 0.000 1.244 165 V HN 0.676 nan 8.190 nan 0.000 0.466 166 T N -1.228 113.323 114.554 -0.004 0.000 3.580 166 T HA -0.058 4.291 4.350 -0.003 0.000 0.376 166 T C -0.399 174.292 174.700 -0.015 0.000 0.765 166 T CA 2.122 64.216 62.100 -0.010 0.000 1.870 166 T CB -2.149 66.717 68.868 -0.003 0.000 1.788 166 T HN 2.500 nan 8.240 nan 0.000 0.692 167 F N -0.566 119.365 119.950 -0.031 0.000 2.605 167 F HA 0.631 5.156 4.527 -0.003 0.000 0.320 167 F C 0.042 175.787 175.800 -0.091 0.000 1.159 167 F CA -0.597 57.374 58.000 -0.049 0.000 0.999 167 F CB 1.034 40.012 39.000 -0.037 0.000 1.258 167 F HN 0.277 nan 8.300 nan 0.000 0.464 168 T N 5.633 120.137 114.554 -0.083 0.000 2.752 168 T HA 0.573 4.922 4.350 -0.003 0.000 0.295 168 T C -0.206 174.406 174.700 -0.146 0.000 0.923 168 T CA 0.123 62.163 62.100 -0.100 0.000 1.112 168 T CB -0.384 68.447 68.868 -0.062 0.000 0.884 168 T HN 0.653 nan 8.240 nan 0.000 0.525 169 M N 3.384 122.842 119.600 -0.237 0.000 2.631 169 M HA 0.752 5.231 4.480 -0.003 0.000 0.288 169 M C 0.280 176.331 176.300 -0.415 0.000 1.260 169 M CA -0.623 54.420 55.300 -0.427 0.000 0.842 169 M CB 1.744 33.850 32.600 -0.822 0.000 1.743 169 M HN 0.904 nan 8.290 nan 0.000 0.461 170 G N 1.457 110.051 108.800 -0.343 0.000 2.356 170 G HA2 0.339 4.298 3.960 -0.003 0.000 0.300 170 G HA3 0.339 4.298 3.960 -0.003 0.000 0.300 170 G C -2.131 172.899 174.900 0.217 0.000 1.331 170 G CA -0.687 44.447 45.100 0.058 0.000 0.905 170 G HN 0.800 nan 8.290 nan 0.000 0.587 171 Q N -0.726 119.195 119.800 0.202 0.000 2.359 171 Q HA 0.784 5.122 4.340 -0.003 0.000 0.275 171 Q C -1.282 174.715 176.000 -0.005 0.000 1.082 171 Q CA -1.017 54.852 55.803 0.110 0.000 0.849 171 Q CB 2.282 31.079 28.738 0.098 0.000 1.377 171 Q HN 0.986 nan 8.270 nan 0.000 0.452 172 V N 1.100 120.974 119.914 -0.067 0.000 2.444 172 V HA 0.398 4.517 4.120 -0.003 0.000 0.294 172 V C -0.463 175.475 176.094 -0.260 0.000 1.022 172 V CA -0.848 61.361 62.300 -0.152 0.000 0.850 172 V CB 1.698 33.464 31.823 -0.097 0.000 0.992 172 V HN 0.624 nan 8.190 nan 0.000 0.426 173 V N 4.718 124.336 119.914 -0.494 0.000 2.370 173 V HA 0.731 4.849 4.120 -0.003 0.000 0.283 173 V C 0.186 175.975 176.094 -0.508 0.000 1.023 173 V CA -0.048 61.882 62.300 -0.616 0.000 0.857 173 V CB 1.677 32.770 31.823 -1.217 0.000 0.985 173 V HN 1.070 nan 8.190 nan 0.000 0.443 174 S N 4.810 120.313 115.700 -0.329 0.000 2.661 174 S HA 0.892 5.361 4.470 -0.003 0.000 0.285 174 S C -0.772 173.713 174.600 -0.193 0.000 1.138 174 S CA -1.243 56.806 58.200 -0.251 0.000 0.855 174 S CB 2.336 65.434 63.200 -0.169 0.000 1.136 174 S HN 0.862 nan 8.310 nan 0.000 0.484 175 R N -0.163 120.247 120.500 -0.151 0.000 2.686 175 R HA 0.730 5.068 4.340 -0.003 0.000 0.286 175 R C -1.117 175.140 176.300 -0.072 0.000 0.969 175 R CA -0.662 55.377 56.100 -0.102 0.000 0.898 175 R CB 1.479 31.731 30.300 -0.081 0.000 1.183 175 R HN 0.722 nan 8.270 nan 0.000 0.456 176 E N 1.335 121.498 120.200 -0.061 0.000 2.204 176 E HA 0.567 4.916 4.350 -0.003 0.000 0.276 176 E C -0.604 175.974 176.600 -0.036 0.000 0.974 176 E CA -0.483 55.891 56.400 -0.044 0.000 0.815 176 E CB 1.619 31.297 29.700 -0.037 0.000 1.119 176 E HN 0.800 nan 8.360 nan 0.000 0.393 177 G N 2.405 111.186 108.800 -0.030 0.000 3.508 177 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.172 177 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.172 177 G C -0.861 174.020 174.900 -0.030 0.000 1.231 177 G CA -0.568 44.515 45.100 -0.028 0.000 1.218 177 G HN 0.449 nan 8.290 nan 0.000 0.709 178 Q N 1.318 121.082 119.800 -0.059 0.000 2.903 178 Q HA 0.431 4.769 4.340 -0.003 0.000 0.243 178 Q C 1.121 177.100 176.000 -0.033 0.000 1.366 178 Q CA 1.249 57.022 55.803 -0.050 0.000 0.898 178 Q CB -0.120 28.567 28.738 -0.086 0.000 1.718 178 Q HN 1.346 nan 8.270 nan 0.000 0.557 179 G N -0.785 108.003 108.800 -0.020 0.000 2.299 179 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.237 179 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.237 179 G C 0.299 175.189 174.900 -0.016 0.000 1.027 179 G CA -0.033 45.058 45.100 -0.015 0.000 0.619 179 G HN 0.811 nan 8.290 nan 0.000 0.513 180 R N -0.337 120.150 120.500 -0.021 0.000 2.604 180 R HA 0.862 5.200 4.340 -0.003 0.000 0.270 180 R C -0.004 176.280 176.300 -0.026 0.000 1.052 180 R CA 0.476 56.564 56.100 -0.021 0.000 0.902 180 R CB 0.609 30.899 30.300 -0.017 0.000 1.233 180 R HN 0.858 nan 8.270 nan 0.000 0.455 181 R N 0.863 121.347 120.500 -0.027 0.000 2.734 181 R HA 0.246 4.585 4.340 -0.003 0.000 0.266 181 R C -0.451 175.827 176.300 -0.037 0.000 1.044 181 R CA 0.380 56.458 56.100 -0.036 0.000 1.128 181 R CB 0.577 30.854 30.300 -0.037 0.000 1.010 181 R HN 0.823 nan 8.270 nan 0.000 0.461 182 E N 1.315 121.485 120.200 -0.051 0.000 2.304 182 E HA 0.169 4.517 4.350 -0.003 0.000 0.277 182 E C -1.557 174.990 176.600 -0.088 0.000 0.898 182 E CA -0.621 55.749 56.400 -0.050 0.000 0.764 182 E CB 1.875 31.556 29.700 -0.032 0.000 1.216 182 E HN 0.561 nan 8.360 nan 0.000 0.419 183 T N 4.984 119.491 114.554 -0.079 0.000 2.780 183 T HA 0.249 4.598 4.350 -0.003 0.000 0.294 183 T C 1.221 175.839 174.700 -0.137 0.000 0.949 183 T CA -0.199 61.831 62.100 -0.118 0.000 1.074 183 T CB 0.699 69.523 68.868 -0.073 0.000 0.910 183 T HN 0.442 nan 8.240 nan 0.000 0.501 184 L N 2.389 123.440 121.223 -0.286 0.000 2.189 184 L HA 0.389 4.728 4.340 -0.003 0.000 0.199 184 L C 0.253 177.086 176.870 -0.061 0.000 1.074 184 L CA 0.543 55.099 54.840 -0.474 0.000 0.783 184 L CB 0.079 41.529 42.059 -1.015 0.000 0.955 184 L HN 0.705 nan 8.230 nan 0.000 0.460 185 F N -1.000 118.836 119.950 -0.190 0.000 2.713 185 F HA 0.631 5.157 4.527 -0.002 0.000 0.311 185 F C -1.004 174.773 175.800 -0.037 0.000 1.141 185 F CA -1.449 56.539 58.000 -0.021 0.000 0.939 185 F CB 1.085 40.142 39.000 0.095 0.000 1.325 185 F HN -0.145 nan 8.300 nan 0.000 0.453 186 R N 0.966 121.562 120.500 0.160 0.000 2.836 186 R HA 0.823 5.161 4.340 -0.003 0.000 0.269 186 R C -1.946 174.460 176.300 0.177 0.000 1.010 186 R CA -0.788 55.358 56.100 0.076 0.000 0.930 186 R CB 1.509 31.816 30.300 0.012 0.000 1.218 186 R HN 0.989 nan 8.270 nan 0.000 0.473 187 c N 2.033 120.716 118.600 0.138 0.000 2.435 187 c HA 0.817 5.386 4.570 -0.003 0.000 0.333 187 c C -0.661 173.487 174.090 0.096 0.000 1.202 187 c CA -0.509 55.903 56.329 0.139 0.000 1.830 187 c CB 0.084 42.694 42.510 0.166 0.000 2.326 187 c HN 0.779 nan 8.230 nan 0.000 0.507 188 I N 5.433 126.046 120.570 0.072 0.000 2.644 188 I HA 0.557 4.726 4.170 -0.003 0.000 0.291 188 I C -0.675 175.449 176.117 0.012 0.000 1.180 188 I CA -0.686 60.628 61.300 0.023 0.000 1.040 188 I CB 1.671 39.681 38.000 0.016 0.000 1.255 188 I HN 0.567 nan 8.210 nan 0.000 0.422 189 R N 2.998 123.477 120.500 -0.035 0.000 2.744 189 R HA 0.567 4.905 4.340 -0.003 0.000 0.279 189 R C -1.053 175.210 176.300 -0.061 0.000 0.977 189 R CA -0.997 55.083 56.100 -0.033 0.000 0.906 189 R CB 2.424 32.711 30.300 -0.023 0.000 1.197 189 R HN 0.521 nan 8.270 nan 0.000 0.463 190 S N 2.139 117.816 115.700 -0.038 0.000 2.474 190 S HA 0.252 4.720 4.470 -0.003 0.000 0.276 190 S C 0.488 175.061 174.600 -0.045 0.000 1.227 190 S CA -0.114 58.060 58.200 -0.042 0.000 1.050 190 S CB 0.401 63.585 63.200 -0.025 0.000 0.939 190 S HN 0.471 nan 8.310 nan 0.000 0.490 191 M N 4.318 123.882 119.600 -0.061 0.000 3.004 191 M HA 0.215 4.694 4.480 -0.003 0.000 0.365 191 M C -2.178 174.096 176.300 -0.043 0.000 1.317 191 M CA -1.301 53.968 55.300 -0.052 0.000 0.821 191 M CB 0.867 33.421 32.600 -0.077 0.000 1.387 191 M HN 0.416 nan 8.290 nan 0.000 0.501 192 P HA 0.225 nan 4.420 nan 0.000 0.197 192 P C 1.280 178.562 177.300 -0.031 0.000 1.115 192 P CA 0.612 63.693 63.100 -0.032 0.000 0.896 192 P CB -0.295 31.389 31.700 -0.028 0.000 0.737 193 S N -0.087 115.597 115.700 -0.026 0.000 2.425 193 S HA -0.221 4.248 4.470 -0.003 0.000 0.256 193 S C 0.888 175.471 174.600 -0.028 0.000 1.101 193 S CA 1.970 60.155 58.200 -0.024 0.000 1.188 193 S CB -1.797 61.390 63.200 -0.021 0.000 1.085 193 S HN 0.269 nan 8.310 nan 0.000 0.439 194 D N 1.936 122.315 120.400 -0.036 0.000 2.344 194 D HA 0.350 4.988 4.640 -0.003 0.000 0.239 194 D C -1.766 174.495 176.300 -0.064 0.000 1.064 194 D CA -2.498 51.475 54.000 -0.044 0.000 0.829 194 D CB 1.911 42.685 40.800 -0.043 0.000 1.129 194 D HN 0.046 nan 8.370 nan 0.000 0.506 195 P HA -0.050 nan 4.420 nan 0.000 0.223 195 P C 0.277 177.491 177.300 -0.142 0.000 1.151 195 P CA 0.577 63.627 63.100 -0.083 0.000 0.787 195 P CB 0.575 32.244 31.700 -0.051 0.000 0.788 196 D N -0.140 120.185 120.400 -0.125 0.000 2.363 196 D HA -0.009 4.630 4.640 -0.003 0.000 0.226 196 D C 0.848 177.032 176.300 -0.192 0.000 1.020 196 D CA 0.606 54.513 54.000 -0.156 0.000 0.892 196 D CB -0.201 40.545 40.800 -0.090 0.000 0.900 196 D HN 0.258 nan 8.370 nan 0.000 0.531 197 R N -0.257 120.136 120.500 -0.178 0.000 2.795 197 R HA 0.451 4.789 4.340 -0.003 0.000 0.320 197 R C 0.403 176.615 176.300 -0.146 0.000 1.223 197 R CA -0.126 55.888 56.100 -0.144 0.000 1.305 197 R CB 1.157 31.412 30.300 -0.076 0.000 1.318 197 R HN -0.045 nan 8.270 nan 0.000 0.636 198 A N -0.046 122.615 122.820 -0.265 0.000 1.993 198 A HA 0.151 4.470 4.320 -0.003 0.000 0.207 198 A C 0.048 177.635 177.584 0.005 0.000 1.224 198 A CA 0.395 52.338 52.037 -0.157 0.000 0.749 198 A CB 0.166 19.059 19.000 -0.179 0.000 0.884 198 A HN 0.215 nan 8.150 nan 0.000 0.467 199 Y N 2.094 122.421 120.300 0.045 0.000 2.632 199 Y HA 0.324 4.872 4.550 -0.003 0.000 0.329 199 Y C 0.141 176.093 175.900 0.088 0.000 1.174 199 Y CA -0.754 57.388 58.100 0.071 0.000 1.469 199 Y CB -0.134 38.352 38.460 0.042 0.000 1.242 199 Y HN 0.244 nan 8.280 nan 0.000 0.540 200 N N 0.996 119.877 118.700 0.302 0.000 2.455 200 N HA 0.143 4.881 4.740 -0.003 0.000 0.285 200 N C -1.378 174.300 175.510 0.280 0.000 1.080 200 N CA -0.562 52.627 53.050 0.231 0.000 0.932 200 N CB 2.124 40.712 38.487 0.169 0.000 1.610 200 N HN 0.519 nan 8.380 nan 0.000 0.493 201 S N 0.119 115.945 115.700 0.209 0.000 2.545 201 S HA 0.386 4.854 4.470 -0.003 0.000 0.275 201 S C 0.081 174.812 174.600 0.218 0.000 1.299 201 S CA -0.533 57.780 58.200 0.189 0.000 1.048 201 S CB 1.154 64.437 63.200 0.139 0.000 0.938 201 S HN 0.556 nan 8.310 nan 0.000 0.496 202 c N 4.383 123.127 118.600 0.241 0.000 2.293 202 c HA 0.583 5.152 4.570 -0.003 0.000 0.323 202 c C -0.928 173.288 174.090 0.210 0.000 1.240 202 c CA -0.634 55.850 56.329 0.258 0.000 1.497 202 c CB -0.957 41.783 42.510 0.384 0.000 2.171 202 c HN 0.934 nan 8.230 nan 0.000 0.465 203 Y N 3.952 124.311 120.300 0.099 0.000 2.352 203 Y HA 0.688 5.236 4.550 -0.002 0.000 0.339 203 Y C 0.081 176.053 175.900 0.121 0.000 0.992 203 Y CA 0.250 58.404 58.100 0.090 0.000 1.100 203 Y CB 1.440 39.943 38.460 0.073 0.000 1.192 203 Y HN 0.627 nan 8.280 nan 0.000 0.458 204 S N 3.570 119.067 115.700 -0.337 0.000 2.570 204 S HA 0.932 5.401 4.470 -0.003 0.000 0.270 204 S C -1.769 172.489 174.600 -0.570 0.000 1.149 204 S CA -0.010 58.084 58.200 -0.178 0.000 0.837 204 S CB 1.273 64.573 63.200 0.167 0.000 1.124 204 S HN 1.226 nan 8.310 nan 0.000 0.465 205 A N 0.965 123.391 122.820 -0.658 0.000 2.608 205 A HA 0.940 5.259 4.320 -0.003 0.000 0.292 205 A C -0.239 176.966 177.584 -0.631 0.000 1.066 205 A CA -0.120 51.470 52.037 -0.745 0.000 0.676 205 A CB 0.943 19.850 19.000 -0.156 0.000 1.277 205 A HN 1.735 nan 8.150 nan 0.000 0.413 206 G N -1.086 107.445 108.800 -0.449 0.000 2.559 206 G HA2 0.628 4.586 3.960 -0.003 0.000 0.291 206 G HA3 0.628 4.586 3.960 -0.003 0.000 0.291 206 G C -1.909 172.797 174.900 -0.324 0.000 1.424 206 G CA -0.236 44.669 45.100 -0.326 0.000 0.786 206 G HN 1.335 nan 8.290 nan 0.000 0.485 207 V N 0.354 119.865 119.914 -0.672 0.000 2.459 207 V HA 0.799 4.918 4.120 -0.003 0.000 0.295 207 V C -1.010 174.587 176.094 -0.828 0.000 1.029 207 V CA -0.368 61.665 62.300 -0.445 0.000 0.874 207 V CB 0.829 32.518 31.823 -0.223 0.000 0.985 207 V HN 0.560 nan 8.190 nan 0.000 0.438 208 F N 1.960 121.992 119.950 0.137 0.000 2.608 208 F HA 0.399 4.925 4.527 -0.003 0.000 0.309 208 F C -0.010 175.917 175.800 0.211 0.000 1.103 208 F CA -0.732 57.371 58.000 0.171 0.000 0.954 208 F CB 1.563 40.665 39.000 0.170 0.000 1.267 208 F HN 0.454 nan 8.300 nan 0.000 0.444 209 H N 4.538 123.792 119.070 0.307 0.000 2.864 209 H HA 0.416 4.970 4.556 -0.003 0.000 0.281 209 H C -1.040 174.435 175.328 0.246 0.000 1.093 209 H CA 0.105 56.282 56.048 0.215 0.000 1.453 209 H CB 0.408 30.248 29.762 0.131 0.000 1.462 209 H HN 0.522 nan 8.280 nan 0.000 0.480 210 L N 6.051 127.285 121.223 0.019 0.000 2.322 210 L HA 0.299 4.637 4.340 -0.003 0.000 0.279 210 L C 0.467 177.274 176.870 -0.104 0.000 1.036 210 L CA -0.756 54.114 54.840 0.050 0.000 0.807 210 L CB 1.471 43.506 42.059 -0.040 0.000 1.226 210 L HN 0.580 nan 8.230 nan 0.000 0.433 211 H N 1.718 120.806 119.070 0.029 0.000 2.479 211 H HA 0.153 4.707 4.556 -0.003 0.000 0.335 211 H C -0.556 174.794 175.328 0.037 0.000 1.142 211 H CA -0.721 55.366 56.048 0.065 0.000 1.234 211 H CB 2.055 31.889 29.762 0.121 0.000 1.503 211 H HN 0.553 nan 8.280 nan 0.000 0.510 212 Q N 0.805 120.721 119.800 0.192 0.000 2.269 212 Q HA 0.082 4.420 4.340 -0.003 0.000 0.300 212 Q C 0.617 176.753 176.000 0.226 0.000 1.070 212 Q CA 1.046 56.979 55.803 0.216 0.000 0.957 212 Q CB 0.065 28.941 28.738 0.230 0.000 1.131 212 Q HN 1.045 nan 8.270 nan 0.000 0.377 213 G N 3.451 112.391 108.800 0.233 0.000 2.163 213 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.213 213 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.213 213 G C -0.726 174.193 174.900 0.031 0.000 0.991 213 G CA -0.066 45.163 45.100 0.215 0.000 0.653 213 G HN 0.683 nan 8.290 nan 0.000 0.518 214 D N 0.349 120.705 120.400 -0.073 0.000 2.225 214 D HA 0.601 5.239 4.640 -0.003 0.000 0.248 214 D C 0.577 176.753 176.300 -0.206 0.000 1.096 214 D CA -0.060 53.881 54.000 -0.098 0.000 0.863 214 D CB 1.249 42.013 40.800 -0.061 0.000 1.156 214 D HN 0.276 nan 8.370 nan 0.000 0.450 215 I N 3.007 123.491 120.570 -0.143 0.000 2.385 215 I HA 0.232 4.400 4.170 -0.003 0.000 0.294 215 I C -0.101 175.941 176.117 -0.124 0.000 0.988 215 I CA -0.607 60.600 61.300 -0.155 0.000 1.265 215 I CB 1.278 39.222 38.000 -0.094 0.000 1.388 215 I HN 0.097 nan 8.210 nan 0.000 0.480 216 I N 5.344 125.839 120.570 -0.124 0.000 2.330 216 I HA 0.284 4.452 4.170 -0.003 0.000 0.289 216 I C 0.207 176.291 176.117 -0.055 0.000 1.001 216 I CA -0.340 60.911 61.300 -0.082 0.000 1.193 216 I CB 1.169 39.177 38.000 0.012 0.000 1.345 216 I HN 0.560 nan 8.210 nan 0.000 0.461 217 T N 3.439 117.950 114.554 -0.072 0.000 2.855 217 T HA 0.717 5.066 4.350 -0.003 0.000 0.281 217 T C -0.315 174.352 174.700 -0.055 0.000 1.007 217 T CA -0.732 61.353 62.100 -0.025 0.000 1.009 217 T CB 2.207 71.057 68.868 -0.031 0.000 0.983 217 T HN 0.168 nan 8.240 nan 0.000 0.455 218 V N 3.480 123.427 119.914 0.055 0.000 2.347 218 V HA 0.488 4.607 4.120 -0.003 0.000 0.280 218 V C -0.008 176.117 176.094 0.052 0.000 1.021 218 V CA -0.713 61.611 62.300 0.041 0.000 0.847 218 V CB 0.879 32.818 31.823 0.193 0.000 0.990 218 V HN 0.860 nan 8.190 nan 0.000 0.444 219 K N 4.622 125.018 120.400 -0.006 0.000 2.316 219 K HA 0.676 4.995 4.320 -0.003 0.000 0.251 219 K C -1.446 175.165 176.600 0.018 0.000 0.934 219 K CA -0.921 55.366 56.287 -0.001 0.000 0.802 219 K CB 2.785 35.275 32.500 -0.018 0.000 1.171 219 K HN 0.385 nan 8.250 nan 0.000 0.426 220 I N 4.011 124.603 120.570 0.037 0.000 2.321 220 I HA 0.170 4.338 4.170 -0.003 0.000 0.291 220 I C -1.918 174.223 176.117 0.040 0.000 0.998 220 I CA -2.354 58.993 61.300 0.079 0.000 1.227 220 I CB 1.178 39.265 38.000 0.146 0.000 1.368 220 I HN 0.358 nan 8.210 nan 0.000 0.466 221 P HA 0.255 nan 4.420 nan 0.000 0.218 221 P C -0.350 176.954 177.300 0.006 0.000 1.793 221 P CA 0.106 63.210 63.100 0.007 0.000 0.941 221 P CB -0.162 31.537 31.700 -0.002 0.000 1.919 222 R N -0.136 120.371 120.500 0.013 0.000 2.629 222 R HA 0.707 5.046 4.340 -0.003 0.000 0.266 222 R C -0.742 175.564 176.300 0.010 0.000 1.051 222 R CA -0.295 55.811 56.100 0.010 0.000 0.895 222 R CB 0.474 30.781 30.300 0.013 0.000 1.246 222 R HN 0.217 nan 8.270 nan 0.000 0.459 223 A N 0.888 123.711 122.820 0.005 0.000 2.477 223 A HA 0.447 4.766 4.320 -0.003 0.000 0.246 223 A C 0.476 178.064 177.584 0.005 0.000 1.078 223 A CA 0.668 52.706 52.037 0.001 0.000 0.770 223 A CB -0.625 18.374 19.000 -0.002 0.000 1.011 223 A HN 1.452 nan 8.150 nan 0.000 0.494 224 N N -0.559 118.139 118.700 -0.002 0.000 2.705 224 N HA -0.162 4.577 4.740 -0.003 0.000 0.255 224 N C 0.078 175.595 175.510 0.012 0.000 1.008 224 N CA 0.229 53.276 53.050 -0.005 0.000 0.742 224 N CB -1.048 37.436 38.487 -0.005 0.000 0.906 224 N HN 1.098 nan 8.380 nan 0.000 0.541 225 A N 0.605 123.440 122.820 0.025 0.000 2.477 225 A HA 0.234 4.552 4.320 -0.003 0.000 0.246 225 A C 0.531 178.142 177.584 0.045 0.000 1.078 225 A CA 0.155 52.234 52.037 0.070 0.000 0.770 225 A CB 0.485 19.558 19.000 0.122 0.000 1.011 225 A HN 0.125 nan 8.150 nan 0.000 0.494 226 K N 2.947 123.396 120.400 0.081 0.000 2.285 226 K HA 0.460 4.778 4.320 -0.003 0.000 0.286 226 K C -0.681 175.935 176.600 0.028 0.000 1.072 226 K CA 0.320 56.626 56.287 0.032 0.000 0.913 226 K CB 0.541 33.104 32.500 0.105 0.000 1.067 226 K HN 0.606 nan 8.250 nan 0.000 0.479 227 L N 0.697 121.809 121.223 -0.185 0.000 2.341 227 L HA 0.350 4.689 4.340 -0.003 0.000 0.267 227 L C 0.467 177.062 176.870 -0.458 0.000 1.009 227 L CA -1.028 53.660 54.840 -0.254 0.000 0.819 227 L CB 2.051 43.941 42.059 -0.282 0.000 1.323 227 L HN 0.457 nan 8.230 nan 0.000 0.425 228 S N 1.168 116.748 115.700 -0.199 0.000 2.505 228 S HA 0.306 4.775 4.470 -0.003 0.000 0.276 228 S C 0.853 175.357 174.600 -0.159 0.000 1.274 228 S CA -0.555 57.576 58.200 -0.115 0.000 1.053 228 S CB 0.376 63.659 63.200 0.139 0.000 0.919 228 S HN 0.544 nan 8.310 nan 0.000 0.490 229 L N 4.097 125.220 121.223 -0.166 0.000 2.599 229 L HA 0.134 4.472 4.340 -0.003 0.000 0.230 229 L C 1.417 178.237 176.870 -0.084 0.000 1.141 229 L CA -0.096 54.656 54.840 -0.146 0.000 0.877 229 L CB -0.378 41.588 42.059 -0.156 0.000 1.009 229 L HN 0.618 nan 8.230 nan 0.000 0.447 230 S N 1.694 117.368 115.700 -0.043 0.000 2.596 230 S HA 0.039 4.507 4.470 -0.003 0.000 0.298 230 S C -0.985 173.580 174.600 -0.058 0.000 1.255 230 S CA -1.118 57.052 58.200 -0.050 0.000 1.083 230 S CB 0.641 63.860 63.200 0.031 0.000 0.837 230 S HN 0.076 nan 8.310 nan 0.000 0.499 231 P HA -0.066 nan 4.420 nan 0.000 0.226 231 P C 0.278 177.620 177.300 0.068 0.000 1.153 231 P CA 1.256 64.311 63.100 -0.075 0.000 0.777 231 P CB -0.199 31.405 31.700 -0.160 0.000 0.794 232 H N -1.551 117.656 119.070 0.228 0.000 2.535 232 H HA 0.199 4.753 4.556 -0.003 0.000 0.273 232 H C 2.148 177.705 175.328 0.382 0.000 0.983 232 H CA 1.017 57.224 56.048 0.264 0.000 1.238 232 H CB -0.351 29.503 29.762 0.153 0.000 1.412 232 H HN 0.196 nan 8.280 nan 0.000 0.562 233 G N -0.272 108.739 108.800 0.353 0.000 2.743 233 G HA2 0.037 3.995 3.960 -0.003 0.000 0.206 233 G HA3 0.037 3.995 3.960 -0.003 0.000 0.206 233 G C 0.269 175.209 174.900 0.066 0.000 1.115 233 G CA 0.063 45.295 45.100 0.220 0.000 0.782 233 G HN 0.181 nan 8.290 nan 0.000 0.524 234 T N 1.190 115.804 114.554 0.101 0.000 2.840 234 T HA 0.614 4.963 4.350 -0.003 0.000 0.287 234 T C -1.218 173.627 174.700 0.241 0.000 0.991 234 T CA -0.376 61.719 62.100 -0.008 0.000 0.964 234 T CB 1.247 70.091 68.868 -0.040 0.000 0.954 234 T HN 0.340 nan 8.240 nan 0.000 0.438 235 F N 1.596 121.715 119.950 0.282 0.000 2.773 235 F HA 0.867 5.392 4.527 -0.004 0.000 0.314 235 F C -2.353 173.424 175.800 -0.038 0.000 1.160 235 F CA -1.606 56.524 58.000 0.216 0.000 0.920 235 F CB 1.175 40.297 39.000 0.204 0.000 1.323 235 F HN 0.451 nan 8.300 nan 0.000 0.457 236 L N 1.228 122.375 121.223 -0.127 0.000 2.455 236 L HA 1.005 5.343 4.340 -0.003 0.000 0.264 236 L C -0.664 175.925 176.870 -0.468 0.000 0.968 236 L CA -0.160 54.353 54.840 -0.545 0.000 0.827 236 L CB 2.098 43.371 42.059 -1.309 0.000 1.317 236 L HN 1.184 nan 8.230 nan 0.000 0.407 237 G N 2.304 110.501 108.800 -1.004 0.000 2.684 237 G HA2 0.721 4.680 3.960 -0.003 0.000 0.290 237 G HA3 0.721 4.680 3.960 -0.003 0.000 0.290 237 G C -2.102 172.223 174.900 -0.958 0.000 1.425 237 G CA -0.478 44.087 45.100 -0.892 0.000 0.822 237 G HN 0.373 nan 8.290 nan 0.000 0.482 238 F N -0.522 119.281 119.950 -0.246 0.000 2.588 238 F HA 0.575 5.101 4.527 -0.002 0.000 0.314 238 F C -0.364 175.532 175.800 0.161 0.000 1.134 238 F CA -0.804 57.188 58.000 -0.013 0.000 0.961 238 F CB 2.970 41.946 39.000 -0.040 0.000 1.239 238 F HN 0.321 nan 8.300 nan 0.000 0.448 239 V N 2.883 123.039 119.914 0.403 0.000 2.525 239 V HA 0.330 4.449 4.120 -0.003 0.000 0.299 239 V C -0.378 175.869 176.094 0.256 0.000 1.034 239 V CA -1.221 61.260 62.300 0.301 0.000 0.863 239 V CB 1.865 33.803 31.823 0.193 0.000 0.999 239 V HN 0.641 nan 8.190 nan 0.000 0.423 240 K N 4.481 124.945 120.400 0.105 0.000 2.379 240 K HA 0.551 4.869 4.320 -0.003 0.000 0.284 240 K C -0.712 175.881 176.600 -0.012 0.000 1.044 240 K CA -0.198 55.881 56.287 -0.347 0.000 0.974 240 K CB 0.528 32.738 32.500 -0.483 0.000 0.962 240 K HN 0.568 nan 8.250 nan 0.000 0.474 241 L N 0.000 121.179 121.223 -0.074 0.000 2.949 241 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 241 L CA 0.000 54.903 54.840 0.105 0.000 0.813 241 L CB 0.000 42.082 42.059 0.038 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502