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 1ztq_1_D DATA FIRST_RESID 79 DATA SEQUENCE YNVFXXXLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTXXXXXXFM DATA SEQUENCE LPDDDVQGIQ SLYGP 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 79 Y CA 0.000 58.115 58.100 0.024 0.000 1.940 79 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 80 N N 1.348 120.133 118.700 0.142 0.000 2.264 80 N HA 0.643 5.384 4.740 0.002 0.000 0.288 80 N C -1.215 174.287 175.510 -0.013 0.000 1.094 80 N CA -0.443 52.612 53.050 0.008 0.000 0.817 80 N CB 3.085 41.549 38.487 -0.038 0.000 1.604 80 N HN 0.814 nan 8.380 nan 0.000 0.473 81 V N -1.189 118.708 119.914 -0.029 0.000 3.193 81 V HA 0.695 4.816 4.120 0.002 0.000 0.320 81 V C 0.099 176.084 176.094 -0.180 0.000 1.112 81 V CA -0.675 61.547 62.300 -0.130 0.000 1.026 81 V CB 0.664 32.485 31.823 -0.002 0.000 1.128 81 V HN 0.340 nan 8.190 nan 0.000 0.452 87 K N 0.049 120.360 120.400 -0.148 0.000 2.532 87 K HA 0.567 4.888 4.320 0.002 0.000 0.265 87 K C -1.670 174.895 176.600 -0.058 0.000 0.948 87 K CA -0.954 55.274 56.287 -0.100 0.000 0.842 87 K CB 1.679 34.060 32.500 -0.200 0.000 1.392 87 K HN 0.088 nan 8.250 nan 0.000 0.436 88 W N 1.920 123.404 121.300 0.308 0.000 2.304 88 W HA 0.129 4.790 4.660 0.001 0.000 0.313 88 W C 0.737 177.383 176.519 0.212 0.000 1.323 88 W CA -0.291 57.181 57.345 0.211 0.000 1.223 88 W CB 1.171 30.721 29.460 0.149 0.000 1.237 88 W HN 0.705 nan 8.180 nan 0.000 0.535 89 S N 2.186 118.065 115.700 0.299 0.000 2.677 89 S HA 0.194 4.665 4.470 0.002 0.000 0.246 89 S C -0.252 174.454 174.600 0.176 0.000 1.005 89 S CA -0.730 57.589 58.200 0.198 0.000 1.062 89 S CB -0.830 62.436 63.200 0.109 0.000 0.778 89 S HN 0.517 nan 8.310 nan 0.000 0.461 90 K N -0.633 119.891 120.400 0.208 0.000 2.543 90 K HA 0.476 4.797 4.320 0.002 0.000 0.255 90 K C 0.024 176.636 176.600 0.019 0.000 0.934 90 K CA -0.992 55.352 56.287 0.095 0.000 0.810 90 K CB 0.972 33.515 32.500 0.071 0.000 1.315 90 K HN -0.177 nan 8.250 nan 0.000 0.433 91 M N 0.589 120.160 119.600 -0.048 0.000 2.388 91 M HA 0.059 4.540 4.480 0.002 0.000 0.265 91 M C -0.198 175.943 176.300 -0.266 0.000 1.088 91 M CA 0.726 55.932 55.300 -0.156 0.000 1.134 91 M CB -0.857 31.678 32.600 -0.108 0.000 1.384 91 M HN 0.583 nan 8.290 nan 0.000 0.447 92 N N 2.058 120.636 118.700 -0.204 0.000 2.406 92 N HA 0.382 5.123 4.740 0.002 0.000 0.251 92 N C -0.715 174.627 175.510 -0.280 0.000 1.069 92 N CA 0.146 53.052 53.050 -0.240 0.000 0.947 92 N CB 1.247 39.641 38.487 -0.155 0.000 1.111 92 N HN 0.226 nan 8.380 nan 0.000 0.497 93 L N 0.937 121.923 121.223 -0.395 0.000 2.319 93 L HA 0.575 4.916 4.340 0.002 0.000 0.267 93 L C 0.714 177.428 176.870 -0.260 0.000 1.011 93 L CA -0.856 53.750 54.840 -0.389 0.000 0.818 93 L CB 1.999 43.749 42.059 -0.514 0.000 1.316 93 L HN 0.414 nan 8.230 nan 0.000 0.432 94 T N -1.678 112.729 114.554 -0.246 0.000 2.908 94 T HA 0.693 5.044 4.350 0.002 0.000 0.290 94 T C -0.931 173.660 174.700 -0.180 0.000 1.034 94 T CA -0.651 61.321 62.100 -0.214 0.000 1.010 94 T CB 1.749 70.495 68.868 -0.204 0.000 1.068 94 T HN 0.504 nan 8.240 nan 0.000 0.481 95 Y N -0.268 119.821 120.300 -0.351 0.000 2.576 95 Y HA 0.848 5.399 4.550 0.002 0.000 0.346 95 Y C -0.646 175.124 175.900 -0.216 0.000 1.018 95 Y CA -1.525 56.379 58.100 -0.328 0.000 1.050 95 Y CB 1.833 39.974 38.460 -0.532 0.000 1.280 95 Y HN 0.999 nan 8.280 nan 0.000 0.474 96 R N 3.218 123.706 120.500 -0.020 0.000 2.533 96 R HA 0.546 4.887 4.340 0.002 0.000 0.288 96 R C -2.054 174.253 176.300 0.011 0.000 1.039 96 R CA -0.734 55.321 56.100 -0.075 0.000 0.909 96 R CB 1.405 31.665 30.300 -0.068 0.000 1.195 96 R HN 0.967 nan 8.270 nan 0.000 0.438 97 I N 5.898 126.483 120.570 0.024 0.000 2.260 97 I HA 0.065 4.236 4.170 0.002 0.000 0.297 97 I C 1.457 177.582 176.117 0.013 0.000 1.143 97 I CA -0.375 60.907 61.300 -0.030 0.000 1.271 97 I CB 1.282 39.261 38.000 -0.034 0.000 1.461 97 I HN 0.512 nan 8.210 nan 0.000 0.530 98 V N 5.436 125.368 119.914 0.029 0.000 2.287 98 V HA -0.219 3.902 4.120 0.002 0.000 0.248 98 V C 0.929 177.102 176.094 0.130 0.000 1.053 98 V CA 1.866 64.214 62.300 0.079 0.000 1.027 98 V CB -1.092 30.770 31.823 0.065 0.000 0.646 98 V HN 1.017 nan 8.190 nan 0.000 0.447 99 N N -2.481 116.286 118.700 0.111 0.000 2.853 99 N HA 0.431 5.172 4.740 0.002 0.000 0.258 99 N C -1.817 173.733 175.510 0.066 0.000 1.444 99 N CA -0.864 52.304 53.050 0.196 0.000 0.837 99 N CB 1.569 40.177 38.487 0.202 0.000 1.489 99 N HN 0.075 nan 8.380 nan 0.000 0.529 100 Y N -0.486 119.813 120.300 -0.001 0.000 2.485 100 Y HA 0.378 4.929 4.550 0.002 0.000 0.345 100 Y C 0.746 176.294 175.900 -0.587 0.000 0.998 100 Y CA -0.822 57.085 58.100 -0.322 0.000 1.059 100 Y CB 2.235 40.382 38.460 -0.521 0.000 1.234 100 Y HN 0.518 nan 8.280 nan 0.000 0.461 101 T N 3.447 117.356 114.554 -1.075 0.000 2.899 101 T HA 0.141 4.492 4.350 0.002 0.000 0.295 101 T C -1.482 173.026 174.700 -0.320 0.000 1.033 101 T CA -1.742 59.857 62.100 -0.835 0.000 1.084 101 T CB 0.706 68.939 68.868 -1.059 0.000 0.979 101 T HN 0.528 nan 8.240 nan 0.000 0.532 102 P HA 0.088 nan 4.420 nan 0.000 0.231 102 P C 0.502 177.775 177.300 -0.044 0.000 1.168 102 P CA 0.472 63.534 63.100 -0.063 0.000 0.779 102 P CB 0.296 31.986 31.700 -0.016 0.000 0.844 103 D N -0.142 120.236 120.400 -0.036 0.000 2.178 103 D HA 0.013 4.654 4.640 0.002 0.000 0.202 103 D C 1.138 177.431 176.300 -0.012 0.000 0.974 103 D CA 1.195 55.196 54.000 0.002 0.000 0.841 103 D CB -0.017 40.828 40.800 0.076 0.000 0.953 103 D HN 0.302 nan 8.370 nan 0.000 0.478 104 M N -0.769 118.801 119.600 -0.050 0.000 2.658 104 M HA 0.223 4.704 4.480 0.002 0.000 0.295 104 M C 0.083 176.363 176.300 -0.033 0.000 1.248 104 M CA -0.771 54.508 55.300 -0.036 0.000 0.843 104 M CB 2.536 35.110 32.600 -0.043 0.000 1.749 104 M HN -0.259 nan 8.290 nan 0.000 0.464 105 T N -3.107 111.450 114.554 0.005 0.000 2.802 105 T HA 0.152 4.503 4.350 0.002 0.000 0.305 105 T C 0.692 175.433 174.700 0.069 0.000 1.053 105 T CA 0.007 62.136 62.100 0.050 0.000 1.058 105 T CB 0.420 69.316 68.868 0.046 0.000 0.988 105 T HN 0.652 nan 8.240 nan 0.000 0.539 106 H N 0.153 119.166 119.070 -0.094 0.000 2.387 106 H HA 0.029 4.586 4.556 0.002 0.000 0.299 106 H C 2.598 177.971 175.328 0.074 0.000 1.090 106 H CA 1.839 57.803 56.048 -0.140 0.000 1.332 106 H CB -0.414 29.085 29.762 -0.440 0.000 1.386 106 H HN 0.680 nan 8.280 nan 0.000 0.516 107 S N -0.013 115.781 115.700 0.156 0.000 2.368 107 S HA -0.150 4.321 4.470 0.002 0.000 0.224 107 S C 1.932 176.591 174.600 0.098 0.000 1.029 107 S CA 1.154 59.428 58.200 0.123 0.000 0.988 107 S CB -0.019 63.223 63.200 0.070 0.000 0.838 107 S HN 0.490 nan 8.310 nan 0.000 0.462 108 E N 0.157 120.393 120.200 0.060 0.000 2.077 108 E HA -0.106 4.245 4.350 0.002 0.000 0.193 108 E C 2.160 178.749 176.600 -0.019 0.000 0.989 108 E CA 1.447 57.856 56.400 0.015 0.000 0.800 108 E CB -0.254 29.444 29.700 -0.002 0.000 0.746 108 E HN 0.369 nan 8.360 nan 0.000 0.452 109 V N 1.704 121.613 119.914 -0.008 0.000 2.255 109 V HA -0.282 3.839 4.120 0.002 0.000 0.247 109 V C 1.992 178.029 176.094 -0.095 0.000 1.051 109 V CA 2.130 64.344 62.300 -0.143 0.000 1.018 109 V CB -0.499 31.332 31.823 0.012 0.000 0.641 109 V HN 0.264 nan 8.190 nan 0.000 0.445 110 E N -0.153 120.174 120.200 0.210 0.000 2.150 110 E HA -0.244 4.107 4.350 0.002 0.000 0.193 110 E C 2.219 178.965 176.600 0.243 0.000 0.985 110 E CA 1.145 57.750 56.400 0.341 0.000 0.814 110 E CB -0.152 29.773 29.700 0.374 0.000 0.752 110 E HN 0.557 nan 8.360 nan 0.000 0.466 111 K N 0.976 121.452 120.400 0.125 0.000 2.103 111 K HA -0.070 4.251 4.320 0.002 0.000 0.204 111 K C 2.130 178.750 176.600 0.034 0.000 1.052 111 K CA 1.025 57.358 56.287 0.076 0.000 0.945 111 K CB -0.039 32.477 32.500 0.027 0.000 0.722 111 K HN 0.091 nan 8.250 nan 0.000 0.443 112 A N 0.691 123.492 122.820 -0.032 0.000 1.873 112 A HA -0.095 4.226 4.320 0.002 0.000 0.215 112 A C 1.863 179.504 177.584 0.095 0.000 1.186 112 A CA 1.112 53.118 52.037 -0.050 0.000 0.616 112 A CB -0.737 18.148 19.000 -0.192 0.000 0.823 112 A HN 0.324 nan 8.150 nan 0.000 0.442 113 F N 0.222 120.236 119.950 0.107 0.000 2.171 113 F HA -0.084 4.444 4.527 0.002 0.000 0.300 113 F C 2.221 178.143 175.800 0.204 0.000 1.090 113 F CA 1.435 59.520 58.000 0.140 0.000 1.293 113 F CB -0.551 38.552 39.000 0.172 0.000 1.013 113 F HN 0.213 nan 8.300 nan 0.000 0.486 114 K N 0.495 121.140 120.400 0.408 0.000 2.057 114 K HA -0.172 4.149 4.320 0.002 0.000 0.206 114 K C 2.014 178.784 176.600 0.284 0.000 1.050 114 K CA 1.379 57.878 56.287 0.354 0.000 0.935 114 K CB -0.032 32.640 32.500 0.286 0.000 0.715 114 K HN 0.124 nan 8.250 nan 0.000 0.439 115 K N -0.183 120.335 120.400 0.196 0.000 2.148 115 K HA -0.073 4.248 4.320 0.002 0.000 0.204 115 K C 2.010 178.836 176.600 0.376 0.000 1.050 115 K CA 1.048 57.414 56.287 0.132 0.000 0.942 115 K CB -0.022 32.323 32.500 -0.259 0.000 0.724 115 K HN 0.162 nan 8.250 nan 0.000 0.446 116 A N 0.548 123.624 122.820 0.426 0.000 1.930 116 A HA -0.089 4.232 4.320 0.002 0.000 0.217 116 A C 1.853 179.550 177.584 0.187 0.000 1.175 116 A CA 1.105 53.309 52.037 0.278 0.000 0.627 116 A CB -0.572 18.495 19.000 0.112 0.000 0.815 116 A HN 0.211 nan 8.150 nan 0.000 0.443 117 F N -0.178 119.881 119.950 0.182 0.000 2.367 117 F HA -0.028 4.500 4.527 0.001 0.000 0.298 117 F C 2.224 178.118 175.800 0.156 0.000 1.094 117 F CA 1.381 59.308 58.000 -0.122 0.000 1.409 117 F CB 0.091 38.678 39.000 -0.689 0.000 1.064 117 F HN 0.176 nan 8.300 nan 0.000 0.528 118 K N 0.759 121.371 120.400 0.353 0.000 2.147 118 K HA -0.113 4.208 4.320 0.002 0.000 0.205 118 K C 1.752 178.478 176.600 0.209 0.000 1.049 118 K CA 1.142 57.603 56.287 0.289 0.000 0.936 118 K CB -0.568 32.062 32.500 0.218 0.000 0.722 118 K HN 0.096 nan 8.250 nan 0.000 0.446 119 V N 0.004 119.979 119.914 0.101 0.000 2.392 119 V HA -0.231 3.890 4.120 0.002 0.000 0.249 119 V C 1.669 177.682 176.094 -0.135 0.000 1.059 119 V CA 2.067 64.304 62.300 -0.106 0.000 1.051 119 V CB -0.516 31.074 31.823 -0.388 0.000 0.658 119 V HN 0.471 nan 8.190 nan 0.000 0.455 120 W N -0.101 121.351 121.300 0.254 0.000 2.539 120 W HA -0.049 4.612 4.660 0.001 0.000 0.281 120 W C 2.768 179.455 176.519 0.279 0.000 1.220 120 W CA 0.724 58.229 57.345 0.268 0.000 1.332 120 W CB -0.450 29.204 29.460 0.324 0.000 1.095 120 W HN 0.261 nan 8.180 nan 0.000 0.571 121 S N -0.472 115.576 115.700 0.581 0.000 2.481 121 S HA -0.135 4.336 4.470 0.002 0.000 0.231 121 S C 1.121 175.844 174.600 0.206 0.000 0.996 121 S CA 1.256 59.656 58.200 0.333 0.000 0.942 121 S CB -0.396 62.992 63.200 0.314 0.000 0.768 121 S HN 0.048 nan 8.310 nan 0.000 0.520 122 D N 1.569 122.093 120.400 0.206 0.000 2.312 122 D HA 0.003 4.644 4.640 0.002 0.000 0.211 122 D C 1.428 177.795 176.300 0.112 0.000 0.964 122 D CA 1.080 55.158 54.000 0.131 0.000 0.877 122 D CB 0.270 41.133 40.800 0.105 0.000 0.924 122 D HN 0.574 nan 8.370 nan 0.000 0.515 123 V N -2.864 117.139 119.914 0.149 0.000 3.078 123 V HA 0.413 4.534 4.120 0.002 0.000 0.344 123 V C 0.115 176.296 176.094 0.146 0.000 1.409 123 V CA 0.068 62.446 62.300 0.130 0.000 1.146 123 V CB 0.080 31.982 31.823 0.131 0.000 1.126 123 V HN 0.038 nan 8.190 nan 0.000 0.513 124 T N -3.820 110.819 114.554 0.140 0.000 2.762 124 T HA 0.610 4.961 4.350 0.002 0.000 0.301 124 T C -2.895 171.836 174.700 0.052 0.000 1.299 124 T CA -0.874 61.297 62.100 0.119 0.000 1.005 124 T CB 1.485 70.444 68.868 0.151 0.000 1.377 124 T HN -0.055 nan 8.240 nan 0.000 0.504 125 P HA 0.308 nan 4.420 nan 0.000 0.249 125 P C 0.103 177.327 177.300 -0.127 0.000 1.229 125 P CA -0.063 63.020 63.100 -0.028 0.000 0.788 125 P CB -0.119 31.582 31.700 0.002 0.000 1.072 126 L N 0.615 121.714 121.223 -0.206 0.000 2.490 126 L HA 0.060 4.401 4.340 0.002 0.000 0.274 126 L C 0.642 177.211 176.870 -0.501 0.000 1.201 126 L CA 0.611 55.173 54.840 -0.464 0.000 0.869 126 L CB -0.036 41.665 42.059 -0.597 0.000 1.123 126 L HN 0.008 nan 8.230 nan 0.000 0.484 127 N N 3.355 121.671 118.700 -0.639 0.000 2.399 127 N HA 0.427 5.168 4.740 0.002 0.000 0.284 127 N C -1.237 173.895 175.510 -0.631 0.000 1.025 127 N CA -0.365 52.413 53.050 -0.453 0.000 0.885 127 N CB 1.767 40.109 38.487 -0.242 0.000 1.339 127 N HN 0.241 nan 8.380 nan 0.000 0.487 128 F N 0.558 120.424 119.950 -0.140 0.000 2.436 128 F HA 0.421 4.949 4.527 0.002 0.000 0.340 128 F C 0.804 176.519 175.800 -0.142 0.000 1.113 128 F CA -0.454 57.404 58.000 -0.237 0.000 1.022 128 F CB 1.728 40.446 39.000 -0.469 0.000 1.128 128 F HN 0.059 nan 8.300 nan 0.000 0.466 129 T N 2.658 117.180 114.554 -0.053 0.000 2.841 129 T HA 0.433 4.784 4.350 0.002 0.000 0.283 129 T C -0.506 173.918 174.700 -0.460 0.000 1.000 129 T CA -0.846 61.153 62.100 -0.169 0.000 0.977 129 T CB 1.791 70.560 68.868 -0.165 0.000 0.979 129 T HN 0.525 nan 8.240 nan 0.000 0.446 130 R N 1.902 122.028 120.500 -0.624 0.000 2.410 130 R HA 0.592 4.933 4.340 0.002 0.000 0.288 130 R C -1.278 174.651 176.300 -0.617 0.000 1.051 130 R CA -0.563 54.934 56.100 -1.004 0.000 1.021 130 R CB 0.296 30.035 30.300 -0.936 0.000 1.032 130 R HN 0.350 nan 8.270 nan 0.000 0.481 131 L N 3.307 124.194 121.223 -0.560 0.000 2.346 131 L HA 0.310 4.651 4.340 0.002 0.000 0.276 131 L C 0.755 177.432 176.870 -0.321 0.000 1.006 131 L CA -0.300 54.334 54.840 -0.344 0.000 0.817 131 L CB 1.783 43.712 42.059 -0.217 0.000 1.272 131 L HN 0.740 nan 8.230 nan 0.000 0.421 132 H N 0.239 119.270 119.070 -0.064 0.000 2.465 132 H HA 0.249 4.807 4.556 0.002 0.000 0.289 132 H C -0.486 174.848 175.328 0.010 0.000 1.022 132 H CA 0.613 56.657 56.048 -0.007 0.000 1.340 132 H CB 0.760 30.525 29.762 0.006 0.000 1.437 132 H HN 0.616 nan 8.280 nan 0.000 0.539 133 D N -2.022 118.434 120.400 0.094 0.000 2.610 133 D HA 0.479 5.120 4.640 0.002 0.000 0.271 133 D C 0.216 176.525 176.300 0.014 0.000 1.174 133 D CA 0.211 54.245 54.000 0.056 0.000 0.949 133 D CB 2.616 43.452 40.800 0.059 0.000 1.430 133 D HN 0.318 nan 8.370 nan 0.000 0.467 134 G N -0.476 108.330 108.800 0.010 0.000 2.698 134 G HA2 -0.094 3.867 3.960 0.002 0.000 0.225 134 G HA3 -0.094 3.867 3.960 0.002 0.000 0.225 134 G C -1.063 173.827 174.900 -0.017 0.000 1.345 134 G CA -0.858 44.238 45.100 -0.006 0.000 0.871 134 G HN 0.439 nan 8.290 nan 0.000 0.540 135 I N 1.476 122.033 120.570 -0.022 0.000 2.342 135 I HA 0.631 4.802 4.170 0.002 0.000 0.291 135 I C 1.017 177.108 176.117 -0.043 0.000 1.010 135 I CA 0.015 61.299 61.300 -0.025 0.000 1.308 135 I CB 0.352 38.343 38.000 -0.015 0.000 1.400 135 I HN 1.193 nan 8.210 nan 0.000 0.488 136 A N 5.083 127.873 122.820 -0.049 0.000 2.354 136 A HA 0.520 4.841 4.320 0.002 0.000 0.321 136 A C 0.641 178.190 177.584 -0.059 0.000 1.125 136 A CA -0.557 51.433 52.037 -0.079 0.000 0.799 136 A CB 1.047 19.987 19.000 -0.100 0.000 1.293 136 A HN 0.683 nan 8.150 nan 0.000 0.452 137 D N 0.239 120.571 120.400 -0.114 0.000 2.144 137 D HA -0.048 4.593 4.640 0.002 0.000 0.199 137 D C 0.297 176.562 176.300 -0.057 0.000 0.984 137 D CA 1.737 55.654 54.000 -0.138 0.000 0.834 137 D CB -0.003 40.512 40.800 -0.474 0.000 0.955 137 D HN 0.510 nan 8.370 nan 0.000 0.465 138 I N 1.820 122.344 120.570 -0.077 0.000 2.405 138 I HA 0.133 4.304 4.170 0.002 0.000 0.280 138 I C -0.246 175.903 176.117 0.054 0.000 1.027 138 I CA -0.432 60.884 61.300 0.027 0.000 1.161 138 I CB 1.051 39.043 38.000 -0.013 0.000 1.300 138 I HN -0.313 nan 8.210 nan 0.000 0.463 139 M N 7.070 126.715 119.600 0.076 0.000 2.105 139 M HA 0.432 4.913 4.480 0.002 0.000 0.350 139 M C -0.308 176.062 176.300 0.118 0.000 1.308 139 M CA -0.173 55.167 55.300 0.067 0.000 1.108 139 M CB 0.830 33.453 32.600 0.038 0.000 1.622 139 M HN 0.405 nan 8.290 nan 0.000 0.468 140 I N 1.816 122.421 120.570 0.059 0.000 2.321 140 I HA 0.337 4.508 4.170 0.002 0.000 0.291 140 I C 0.404 176.526 176.117 0.009 0.000 0.998 140 I CA -0.171 61.137 61.300 0.013 0.000 1.227 140 I CB 1.482 39.302 38.000 -0.299 0.000 1.368 140 I HN 0.631 nan 8.210 nan 0.000 0.466 141 S N 5.658 121.402 115.700 0.073 0.000 2.595 141 S HA 0.670 5.141 4.470 0.002 0.000 0.281 141 S C -1.216 173.343 174.600 -0.069 0.000 1.117 141 S CA -0.476 57.754 58.200 0.050 0.000 0.873 141 S CB 1.074 64.316 63.200 0.070 0.000 1.108 141 S HN 0.303 nan 8.310 nan 0.000 0.477 142 F N 1.757 121.748 119.950 0.067 0.000 2.402 142 F HA 0.689 5.217 4.527 0.002 0.000 0.355 142 F C 0.911 176.752 175.800 0.068 0.000 1.123 142 F CA -0.072 57.961 58.000 0.054 0.000 1.021 142 F CB 1.949 40.939 39.000 -0.016 0.000 1.160 142 F HN 0.707 nan 8.300 nan 0.000 0.451 143 G N 3.679 112.595 108.800 0.193 0.000 2.694 143 G HA2 0.755 4.716 3.960 0.002 0.000 0.290 143 G HA3 0.755 4.716 3.960 0.002 0.000 0.290 143 G C -1.809 173.229 174.900 0.231 0.000 1.386 143 G CA -0.646 44.564 45.100 0.183 0.000 0.872 143 G HN 0.287 nan 8.290 nan 0.000 0.475 144 I N 0.195 120.943 120.570 0.295 0.000 2.689 144 I HA 0.505 4.676 4.170 0.002 0.000 0.299 144 I C 0.597 176.978 176.117 0.441 0.000 1.059 144 I CA -0.650 60.848 61.300 0.331 0.000 1.055 144 I CB 1.920 40.047 38.000 0.211 0.000 1.243 144 I HN 0.681 nan 8.210 nan 0.000 0.425 145 K N 2.011 122.687 120.400 0.459 0.000 1.888 145 K HA -0.254 4.067 4.320 0.002 0.000 0.114 145 K C 0.023 176.875 176.600 0.421 0.000 1.252 145 K CA 1.514 58.026 56.287 0.376 0.000 0.446 145 K CB -0.755 31.884 32.500 0.232 0.000 0.566 145 K HN 0.607 nan 8.250 nan 0.000 0.937 146 E N 2.086 122.421 120.200 0.225 0.000 2.299 146 E HA 0.022 4.373 4.350 0.002 0.000 0.272 146 E C 0.456 177.131 176.600 0.125 0.000 1.043 146 E CA 0.343 56.788 56.400 0.075 0.000 0.895 146 E CB 0.101 29.821 29.700 0.033 0.000 1.011 146 E HN 0.680 nan 8.360 nan 0.000 0.432 147 H N 1.238 120.353 119.070 0.075 0.000 3.182 147 H HA 0.313 4.870 4.556 0.002 0.000 0.254 147 H C 0.764 176.105 175.328 0.023 0.000 1.197 147 H CA 0.099 56.182 56.048 0.058 0.000 1.061 147 H CB 0.733 30.542 29.762 0.078 0.000 1.722 147 H HN 0.634 nan 8.280 nan 0.000 0.662 148 G N 1.494 110.187 108.800 -0.179 0.000 2.147 148 G HA2 -0.174 3.787 3.960 0.002 0.000 0.128 148 G HA3 -0.174 3.787 3.960 0.002 0.000 0.128 148 G C -0.695 174.190 174.900 -0.025 0.000 1.026 148 G CA 0.060 45.124 45.100 -0.060 0.000 0.693 148 G HN 0.729 nan 8.290 nan 0.000 0.499 149 D N -1.587 118.691 120.400 -0.204 0.000 2.946 149 D HA 0.476 5.117 4.640 0.002 0.000 0.337 149 D C 0.067 176.105 176.300 -0.437 0.000 1.332 149 D CA -1.114 52.741 54.000 -0.242 0.000 0.935 149 D CB -0.133 40.845 40.800 0.297 0.000 1.440 149 D HN -0.021 nan 8.370 nan 0.000 0.540 150 F N -1.049 118.664 119.950 -0.395 0.000 2.639 150 F HA 0.280 4.808 4.527 0.001 0.000 0.300 150 F C -0.121 175.097 175.800 -0.969 0.000 1.109 150 F CA -0.437 57.164 58.000 -0.665 0.000 1.335 150 F CB 0.264 38.822 39.000 -0.737 0.000 1.014 150 F HN 0.099 nan 8.300 nan 0.000 0.537 151 Y N 0.701 120.988 120.300 -0.020 0.000 2.480 151 Y HA 0.264 4.815 4.550 0.002 0.000 0.356 151 Y C -2.362 173.487 175.900 -0.084 0.000 0.922 151 Y CA -3.113 54.917 58.100 -0.117 0.000 1.146 151 Y CB -0.606 37.605 38.460 -0.415 0.000 1.185 151 Y HN -0.107 nan 8.280 nan 0.000 0.624 152 P HA -0.088 nan 4.420 nan 0.000 0.266 152 P C -0.237 177.182 177.300 0.198 0.000 1.193 152 P CA 0.403 63.544 63.100 0.068 0.000 0.770 152 P CB 1.012 32.741 31.700 0.048 0.000 0.836 153 F N 1.451 121.665 119.950 0.440 0.000 2.368 153 F HA 0.150 4.678 4.527 0.002 0.000 0.315 153 F C 1.591 177.502 175.800 0.184 0.000 1.145 153 F CA 0.065 58.229 58.000 0.273 0.000 1.095 153 F CB 0.209 39.327 39.000 0.196 0.000 1.286 153 F HN 0.312 nan 8.300 nan 0.000 0.530 154 D N -1.101 119.529 120.400 0.383 0.000 2.535 154 D HA 0.366 5.007 4.640 0.002 0.000 0.229 154 D C 0.740 177.132 176.300 0.154 0.000 1.238 154 D CA 0.293 54.425 54.000 0.220 0.000 0.824 154 D CB 0.012 40.916 40.800 0.174 0.000 1.045 154 D HN 0.758 nan 8.370 nan 0.000 0.500 155 G N 1.052 109.944 108.800 0.153 0.000 2.681 155 G HA2 -0.198 3.763 3.960 0.002 0.000 0.220 155 G HA3 -0.198 3.763 3.960 0.002 0.000 0.220 155 G C -2.610 172.318 174.900 0.047 0.000 1.353 155 G CA -0.833 44.321 45.100 0.090 0.000 0.872 155 G HN 0.219 nan 8.290 nan 0.000 0.557 156 P HA 0.340 nan 4.420 nan 0.000 0.261 156 P C 0.565 177.865 177.300 -0.001 0.000 1.173 156 P CA 1.540 64.635 63.100 -0.008 0.000 0.760 156 P CB 0.471 32.162 31.700 -0.014 0.000 0.783 157 S N 1.061 116.753 115.700 -0.012 0.000 3.795 157 S HA 0.063 4.534 4.470 0.002 0.000 0.639 157 S C 0.826 175.445 174.600 0.032 0.000 2.014 157 S CA 0.583 58.788 58.200 0.008 0.000 2.183 157 S CB -1.844 61.355 63.200 -0.002 0.000 0.328 157 S HN 1.162 nan 8.310 nan 0.000 1.794 158 G N 0.403 109.227 108.800 0.039 0.000 2.527 158 G HA2 -0.231 3.730 3.960 0.002 0.000 0.268 158 G HA3 -0.231 3.730 3.960 0.002 0.000 0.268 158 G C -0.169 174.760 174.900 0.048 0.000 1.175 158 G CA 0.111 45.242 45.100 0.052 0.000 0.962 158 G HN 1.436 nan 8.290 nan 0.000 0.560 159 L N 1.361 122.641 121.223 0.096 0.000 2.483 159 L HA 0.408 4.749 4.340 0.002 0.000 0.276 159 L C 1.933 178.816 176.870 0.020 0.000 1.213 159 L CA 0.582 55.494 54.840 0.120 0.000 0.843 159 L CB 0.481 42.722 42.059 0.304 0.000 1.107 159 L HN 0.699 nan 8.230 nan 0.000 0.487 160 L N 0.000 121.177 121.223 -0.078 0.000 2.730 160 L HA 0.756 5.097 4.340 0.002 0.000 0.236 160 L C 0.511 177.314 176.870 -0.111 0.000 1.061 160 L CA 0.034 54.738 54.840 -0.226 0.000 0.898 160 L CB 0.210 41.891 42.059 -0.631 0.000 1.270 160 L HN 0.633 nan 8.230 nan 0.000 0.500 161 A N -0.093 122.699 122.820 -0.047 0.000 2.540 161 A HA 0.758 5.079 4.320 0.002 0.000 0.291 161 A C -1.796 175.689 177.584 -0.164 0.000 1.083 161 A CA -0.077 51.835 52.037 -0.210 0.000 0.650 161 A CB 0.757 19.385 19.000 -0.620 0.000 1.292 161 A HN 0.618 nan 8.150 nan 0.000 0.435 162 H N -2.289 116.659 119.070 -0.203 0.000 3.043 162 H HA 0.854 5.411 4.556 0.002 0.000 0.317 162 H C -0.889 174.181 175.328 -0.430 0.000 1.321 162 H CA -0.278 55.590 56.048 -0.300 0.000 1.243 162 H CB 0.562 30.110 29.762 -0.357 0.000 1.924 162 H HN 1.795 nan 8.280 nan 0.000 0.527 163 A N 1.370 124.070 122.820 -0.200 0.000 2.430 163 A HA 0.767 5.088 4.320 0.002 0.000 0.300 163 A C -1.624 175.743 177.584 -0.362 0.000 1.124 163 A CA -0.855 51.086 52.037 -0.161 0.000 0.766 163 A CB 1.189 20.241 19.000 0.087 0.000 1.328 163 A HN 0.415 nan 8.150 nan 0.000 0.424 164 F N 1.280 121.201 119.950 -0.049 0.000 2.443 164 F HA 0.514 5.042 4.527 0.001 0.000 0.335 164 F C -1.802 173.965 175.800 -0.055 0.000 1.104 164 F CA -2.038 55.896 58.000 -0.110 0.000 1.013 164 F CB 1.904 40.879 39.000 -0.042 0.000 1.136 164 F HN 0.330 nan 8.300 nan 0.000 0.470 165 P HA 0.116 nan 4.420 nan 0.000 0.272 165 P C -2.709 174.512 177.300 -0.133 0.000 1.240 165 P CA -1.429 61.612 63.100 -0.098 0.000 0.791 165 P CB -0.039 31.340 31.700 -0.536 0.000 0.978 166 P HA 0.144 nan 4.420 nan 0.000 0.263 166 P C 0.352 177.215 177.300 -0.728 0.000 1.168 166 P CA 1.418 63.910 63.100 -1.013 0.000 0.759 166 P CB -0.242 30.798 31.700 -1.099 0.000 0.782 167 G N 2.669 110.961 108.800 -0.846 0.000 2.336 167 G HA2 0.288 4.249 3.960 0.002 0.000 0.300 167 G HA3 0.288 4.249 3.960 0.002 0.000 0.300 167 G C -3.350 171.466 174.900 -0.141 0.000 1.375 167 G CA -0.852 44.032 45.100 -0.361 0.000 0.885 167 G HN 0.337 nan 8.290 nan 0.000 0.599 168 P HA 0.249 nan 4.420 nan 0.000 0.274 168 P C 0.844 178.181 177.300 0.061 0.000 1.256 168 P CA 0.660 63.790 63.100 0.049 0.000 0.795 168 P CB 1.049 32.766 31.700 0.028 0.000 1.038 169 N N 0.071 118.816 118.700 0.075 0.000 1.414 169 N HA -0.401 4.340 4.740 0.002 0.000 0.142 169 N C 0.978 176.505 175.510 0.028 0.000 0.587 169 N CA 2.110 55.195 53.050 0.060 0.000 1.068 169 N CB -2.550 36.000 38.487 0.104 0.000 1.317 169 N HN 0.359 nan 8.380 nan 0.000 0.463 170 Y N 1.430 121.625 120.300 -0.175 0.000 2.384 170 Y HA 0.098 4.649 4.550 0.001 0.000 0.289 170 Y C 2.037 177.769 175.900 -0.281 0.000 1.152 170 Y CA 1.172 59.041 58.100 -0.385 0.000 1.258 170 Y CB -0.905 37.069 38.460 -0.810 0.000 0.979 170 Y HN 0.621 nan 8.280 nan 0.000 0.549 171 G N -0.367 108.454 108.800 0.035 0.000 2.248 171 G HA2 0.329 4.290 3.960 0.002 0.000 0.260 171 G HA3 0.329 4.290 3.960 0.002 0.000 0.260 171 G C 1.113 176.224 174.900 0.351 0.000 1.214 171 G CA 0.503 45.666 45.100 0.106 0.000 0.979 171 G HN 0.670 nan 8.290 nan 0.000 0.454 172 G N 2.646 111.707 108.800 0.435 0.000 2.279 172 G HA2 -0.250 3.711 3.960 0.002 0.000 0.223 172 G HA3 -0.250 3.711 3.960 0.002 0.000 0.223 172 G C 0.250 175.383 174.900 0.389 0.000 1.015 172 G CA 0.140 45.613 45.100 0.621 0.000 0.621 172 G HN 0.771 nan 8.290 nan 0.000 0.506 173 D N 1.443 122.035 120.400 0.320 0.000 2.423 173 D HA 0.552 5.193 4.640 0.002 0.000 0.238 173 D C 0.521 176.980 176.300 0.265 0.000 1.142 173 D CA 1.336 55.491 54.000 0.258 0.000 0.884 173 D CB 1.258 42.158 40.800 0.166 0.000 1.199 173 D HN 0.986 nan 8.370 nan 0.000 0.438 174 A N 2.429 125.364 122.820 0.192 0.000 2.359 174 A HA 0.498 4.819 4.320 0.002 0.000 0.303 174 A C -1.076 176.549 177.584 0.069 0.000 1.066 174 A CA -0.683 51.384 52.037 0.051 0.000 0.730 174 A CB 0.717 19.833 19.000 0.192 0.000 1.211 174 A HN 0.680 nan 8.150 nan 0.000 0.439 175 H N 0.663 119.631 119.070 -0.169 0.000 2.492 175 H HA 0.608 5.165 4.556 0.002 0.000 0.345 175 H C -1.446 173.585 175.328 -0.495 0.000 1.136 175 H CA -0.499 55.452 56.048 -0.163 0.000 1.202 175 H CB 1.844 31.593 29.762 -0.022 0.000 1.524 175 H HN 0.587 nan 8.280 nan 0.000 0.506 176 F N 0.683 120.484 119.950 -0.247 0.000 2.495 176 F HA 0.107 4.635 4.527 0.002 0.000 0.327 176 F C 0.209 175.747 175.800 -0.438 0.000 1.103 176 F CA -1.004 56.709 58.000 -0.479 0.000 0.949 176 F CB 1.511 39.828 39.000 -1.138 0.000 1.142 176 F HN 0.515 nan 8.300 nan 0.000 0.457 177 D N 2.256 122.318 120.400 -0.562 0.000 2.338 177 D HA -0.003 4.638 4.640 0.002 0.000 0.255 177 D C 0.354 176.754 176.300 0.166 0.000 1.237 177 D CA 0.312 53.799 54.000 -0.855 0.000 0.883 177 D CB 0.551 40.648 40.800 -1.171 0.000 1.087 177 D HN 0.424 nan 8.370 nan 0.000 0.485 178 D N 2.521 123.046 120.400 0.208 0.000 2.324 178 D HA -0.041 4.600 4.640 0.002 0.000 0.235 178 D C 0.287 176.713 176.300 0.209 0.000 1.095 178 D CA 0.128 54.361 54.000 0.388 0.000 0.871 178 D CB 0.387 41.377 40.800 0.316 0.000 0.906 178 D HN 0.407 nan 8.370 nan 0.000 0.522 179 D N -0.173 120.286 120.400 0.098 0.000 2.360 179 D HA 0.006 4.647 4.640 0.002 0.000 0.210 179 D C 0.443 176.725 176.300 -0.030 0.000 1.047 179 D CA 0.268 54.290 54.000 0.037 0.000 0.854 179 D CB 0.757 41.575 40.800 0.030 0.000 0.936 179 D HN 0.177 nan 8.370 nan 0.000 0.514 180 E N 0.113 120.267 120.200 -0.077 0.000 2.280 180 E HA 0.285 4.636 4.350 0.002 0.000 0.261 180 E C -0.123 176.215 176.600 -0.437 0.000 1.088 180 E CA -0.155 56.067 56.400 -0.297 0.000 0.915 180 E CB 1.015 30.402 29.700 -0.521 0.000 1.141 180 E HN -0.195 nan 8.360 nan 0.000 0.433 181 T N 1.398 115.646 114.554 -0.510 0.000 2.749 181 T HA 0.344 4.695 4.350 0.002 0.000 0.287 181 T C -0.704 173.700 174.700 -0.494 0.000 0.970 181 T CA -0.467 61.411 62.100 -0.371 0.000 0.980 181 T CB 0.141 68.865 68.868 -0.239 0.000 0.924 181 T HN 0.200 nan 8.240 nan 0.000 0.456 182 W N 1.872 123.190 121.300 0.031 0.000 2.478 182 W HA 0.604 5.265 4.660 0.001 0.000 0.318 182 W C 0.637 177.151 176.519 -0.007 0.000 1.062 182 W CA -0.595 56.775 57.345 0.042 0.000 1.210 182 W CB 1.510 31.002 29.460 0.054 0.000 1.325 182 W HN 0.490 nan 8.180 nan 0.000 0.496 183 T N -0.083 114.596 114.554 0.208 0.000 2.865 183 T HA 0.305 4.656 4.350 0.002 0.000 0.294 183 T C 0.807 175.570 174.700 0.104 0.000 1.119 183 T CA -0.359 61.805 62.100 0.106 0.000 1.007 183 T CB 1.330 70.227 68.868 0.048 0.000 1.225 183 T HN 0.386 nan 8.240 nan 0.000 0.515 184 S N 0.626 116.361 115.700 0.059 0.000 2.548 184 S HA 0.249 4.720 4.470 0.002 0.000 0.215 184 S C 1.062 175.693 174.600 0.053 0.000 0.976 184 S CA 0.524 58.751 58.200 0.045 0.000 0.908 184 S CB -0.324 62.885 63.200 0.013 0.000 0.781 184 S HN 0.839 nan 8.310 nan 0.000 0.519 185 S N 0.746 116.480 115.700 0.056 0.000 3.986 185 S HA 0.531 5.002 4.470 0.002 0.000 0.228 185 S C 0.661 175.303 174.600 0.071 0.000 1.044 185 S CA -0.134 58.098 58.200 0.053 0.000 1.556 185 S CB 0.375 63.593 63.200 0.030 0.000 1.056 185 S HN 0.082 nan 8.310 nan 0.000 0.715 186 S N 0.262 115.991 115.700 0.049 0.000 2.539 186 S HA 0.325 4.796 4.470 0.002 0.000 0.221 186 S C 0.695 175.295 174.600 0.001 0.000 0.987 186 S CA -0.325 57.906 58.200 0.051 0.000 0.929 186 S CB -0.235 62.995 63.200 0.050 0.000 0.832 186 S HN 0.542 nan 8.310 nan 0.000 0.492 187 K N 2.563 122.957 120.400 -0.010 0.000 2.686 187 K HA 0.271 4.591 4.320 0.002 0.000 0.244 187 K C 0.645 177.189 176.600 -0.094 0.000 1.262 187 K CA 0.352 56.612 56.287 -0.046 0.000 1.199 187 K CB -1.020 31.464 32.500 -0.027 0.000 1.428 187 K HN 0.409 nan 8.250 nan 0.000 0.247 188 G N 0.992 109.692 108.800 -0.165 0.000 2.337 188 G HA2 -0.211 3.750 3.960 0.002 0.000 0.197 188 G HA3 -0.211 3.750 3.960 0.002 0.000 0.197 188 G C -1.394 173.299 174.900 -0.345 0.000 1.238 188 G CA -0.919 43.976 45.100 -0.341 0.000 1.119 188 G HN 0.312 nan 8.290 nan 0.000 0.514 189 Y N 1.687 121.791 120.300 -0.326 0.000 2.402 189 Y HA 0.357 4.908 4.550 0.002 0.000 0.333 189 Y C 1.248 177.173 175.900 0.040 0.000 1.076 189 Y CA -0.198 57.708 58.100 -0.323 0.000 1.299 189 Y CB 0.913 38.982 38.460 -0.652 0.000 1.197 189 Y HN 0.500 nan 8.280 nan 0.000 0.517 190 N N 4.167 123.096 118.700 0.381 0.000 2.420 190 N HA -0.053 4.688 4.740 0.002 0.000 0.262 190 N C 0.691 176.412 175.510 0.351 0.000 1.144 190 N CA -0.056 53.187 53.050 0.321 0.000 0.952 190 N CB 0.851 39.503 38.487 0.275 0.000 1.081 190 N HN 0.764 nan 8.380 nan 0.000 0.480 191 L N 6.584 127.993 121.223 0.310 0.000 1.989 191 L HA -0.145 4.196 4.340 0.002 0.000 0.211 191 L C 1.936 178.817 176.870 0.017 0.000 1.071 191 L CA 1.744 56.672 54.840 0.148 0.000 0.749 191 L CB -1.107 40.891 42.059 -0.102 0.000 0.890 191 L HN 0.659 nan 8.230 nan 0.000 0.431 192 F N -0.026 119.856 119.950 -0.112 0.000 2.027 192 F HA -0.307 4.221 4.527 0.002 0.000 0.297 192 F C 2.114 177.810 175.800 -0.173 0.000 1.129 192 F CA 2.320 60.224 58.000 -0.160 0.000 1.195 192 F CB -0.923 37.988 39.000 -0.148 0.000 0.960 192 F HN 0.093 nan 8.300 nan 0.000 0.485 193 L N -0.374 120.518 121.223 -0.553 0.000 2.012 193 L HA -0.234 4.107 4.340 0.002 0.000 0.210 193 L C 2.398 179.110 176.870 -0.263 0.000 1.073 193 L CA 1.347 55.781 54.840 -0.676 0.000 0.748 193 L CB -1.062 40.770 42.059 -0.379 0.000 0.891 193 L HN 0.099 nan 8.230 nan 0.000 0.431 194 V N 0.052 119.992 119.914 0.043 0.000 2.358 194 V HA -0.251 3.870 4.120 0.002 0.000 0.246 194 V C 2.758 178.881 176.094 0.049 0.000 1.047 194 V CA 1.759 64.151 62.300 0.152 0.000 1.035 194 V CB -0.997 31.023 31.823 0.328 0.000 0.658 194 V HN 0.471 nan 8.190 nan 0.000 0.452 195 A N 0.096 122.886 122.820 -0.050 0.000 1.930 195 A HA -0.056 4.265 4.320 0.002 0.000 0.217 195 A C 2.432 179.604 177.584 -0.686 0.000 1.175 195 A CA 1.906 53.733 52.037 -0.350 0.000 0.627 195 A CB -0.722 18.035 19.000 -0.406 0.000 0.815 195 A HN 0.557 nan 8.150 nan 0.000 0.443 196 A N -0.778 121.768 122.820 -0.457 0.000 1.902 196 A HA -0.194 4.127 4.320 0.002 0.000 0.217 196 A C 2.000 179.593 177.584 0.016 0.000 1.181 196 A CA 2.136 53.988 52.037 -0.308 0.000 0.623 196 A CB -0.907 17.708 19.000 -0.642 0.000 0.818 196 A HN 0.784 nan 8.150 nan 0.000 0.443 197 H N -0.330 118.673 119.070 -0.111 0.000 2.270 197 H HA -0.116 4.441 4.556 0.002 0.000 0.299 197 H C 2.082 177.382 175.328 -0.047 0.000 1.077 197 H CA 1.981 58.026 56.048 -0.005 0.000 1.294 197 H CB 0.026 29.793 29.762 0.008 0.000 1.371 197 H HN 0.364 nan 8.280 nan 0.000 0.491 198 E N 0.427 120.661 120.200 0.058 0.000 2.070 198 E HA -0.214 4.137 4.350 0.002 0.000 0.197 198 E C 2.342 178.999 176.600 0.094 0.000 1.004 198 E CA 1.317 57.741 56.400 0.039 0.000 0.805 198 E CB -0.669 28.915 29.700 -0.192 0.000 0.744 198 E HN 0.627 nan 8.360 nan 0.000 0.451 199 F N 0.409 120.349 119.950 -0.016 0.000 2.408 199 F HA -0.083 4.445 4.527 0.001 0.000 0.300 199 F C 2.365 178.047 175.800 -0.195 0.000 1.090 199 F CA 0.174 58.111 58.000 -0.104 0.000 1.427 199 F CB -0.205 38.630 39.000 -0.275 0.000 1.070 199 F HN 0.130 nan 8.300 nan 0.000 0.549 200 G N -0.434 108.342 108.800 -0.040 0.000 2.408 200 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 200 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 200 G C 1.334 176.031 174.900 -0.338 0.000 1.150 200 G CA 0.558 45.388 45.100 -0.451 0.000 0.776 200 G HN 0.332 nan 8.290 nan 0.000 0.542 201 H N 0.784 119.816 119.070 -0.063 0.000 2.363 201 H HA 0.048 4.605 4.556 0.002 0.000 0.301 201 H C 2.911 178.365 175.328 0.209 0.000 1.074 201 H CA 1.259 57.366 56.048 0.099 0.000 1.354 201 H CB -0.340 29.474 29.762 0.088 0.000 1.397 201 H HN 0.262 nan 8.280 nan 0.000 0.516 202 S N 0.597 116.487 115.700 0.315 0.000 2.465 202 S HA -0.046 4.425 4.470 0.002 0.000 0.241 202 S C 2.047 176.955 174.600 0.514 0.000 1.000 202 S CA 0.590 59.026 58.200 0.392 0.000 0.964 202 S CB -0.077 63.349 63.200 0.377 0.000 0.763 202 S HN 0.293 nan 8.310 nan 0.000 0.512 203 L N -0.152 121.256 121.223 0.308 0.000 2.640 203 L HA 0.304 4.645 4.340 0.002 0.000 0.230 203 L C 1.519 178.590 176.870 0.334 0.000 1.123 203 L CA 0.352 55.424 54.840 0.387 0.000 0.900 203 L CB 0.089 42.184 42.059 0.060 0.000 1.146 203 L HN 0.460 nan 8.230 nan 0.000 0.484 204 G N 0.485 109.436 108.800 0.251 0.000 2.154 204 G HA2 -0.187 3.774 3.960 0.002 0.000 0.186 204 G HA3 -0.187 3.774 3.960 0.002 0.000 0.186 204 G C -0.116 174.796 174.900 0.019 0.000 1.000 204 G CA -0.596 44.649 45.100 0.241 0.000 0.664 204 G HN 0.124 nan 8.290 nan 0.000 0.513 205 L N 1.295 122.438 121.223 -0.134 0.000 2.282 205 L HA 0.531 4.872 4.340 0.002 0.000 0.288 205 L C 0.162 176.671 176.870 -0.601 0.000 1.033 205 L CA -0.880 53.744 54.840 -0.360 0.000 0.807 205 L CB 1.387 43.252 42.059 -0.323 0.000 1.209 205 L HN 0.122 nan 8.230 nan 0.000 0.423 206 D N 0.738 120.665 120.400 -0.788 0.000 2.511 206 D HA 0.189 4.830 4.640 0.002 0.000 0.276 206 D C -0.202 175.929 176.300 -0.282 0.000 1.220 206 D CA -0.397 53.159 54.000 -0.739 0.000 1.077 206 D CB 0.648 40.984 40.800 -0.773 0.000 1.126 206 D HN 0.364 nan 8.370 nan 0.000 0.583 207 H N -0.725 118.355 119.070 0.016 0.000 2.790 207 H HA 0.247 4.803 4.556 0.002 0.000 0.358 207 H C 0.028 175.413 175.328 0.096 0.000 1.103 207 H CA 0.193 56.300 56.048 0.099 0.000 1.426 207 H CB 0.705 30.535 29.762 0.114 0.000 1.424 207 H HN -0.007 nan 8.280 nan 0.000 0.599 208 S N 0.988 116.885 115.700 0.328 0.000 2.565 208 S HA 0.161 4.632 4.470 0.002 0.000 0.290 208 S C 0.729 175.538 174.600 0.348 0.000 1.150 208 S CA -0.989 57.376 58.200 0.274 0.000 1.058 208 S CB 0.828 64.185 63.200 0.262 0.000 1.032 208 S HN 0.693 nan 8.310 nan 0.000 0.510 209 K N 1.556 122.093 120.400 0.229 0.000 2.487 209 K HA 0.078 4.399 4.320 0.002 0.000 0.192 209 K C -0.261 176.434 176.600 0.158 0.000 1.027 209 K CA 0.076 56.510 56.287 0.244 0.000 1.054 209 K CB 0.038 32.614 32.500 0.126 0.000 0.824 209 K HN 0.500 nan 8.250 nan 0.000 0.510 210 D N 1.908 122.345 120.400 0.063 0.000 2.316 210 D HA 0.048 4.689 4.640 0.002 0.000 0.245 210 D C -1.544 174.450 176.300 -0.510 0.000 1.171 210 D CA -2.448 51.474 54.000 -0.130 0.000 0.856 210 D CB 1.458 42.232 40.800 -0.043 0.000 1.090 210 D HN -0.078 nan 8.370 nan 0.000 0.476 211 P HA -0.062 nan 4.420 nan 0.000 0.223 211 P C 1.037 177.910 177.300 -0.713 0.000 1.144 211 P CA 0.587 62.727 63.100 -1.599 0.000 0.783 211 P CB 0.358 31.522 31.700 -0.894 0.000 0.771 212 G N -0.479 108.104 108.800 -0.361 0.000 2.744 212 G HA2 0.258 4.219 3.960 0.002 0.000 0.211 212 G HA3 0.258 4.219 3.960 0.002 0.000 0.211 212 G C 0.748 175.611 174.900 -0.063 0.000 1.146 212 G CA 0.361 45.364 45.100 -0.161 0.000 0.787 212 G HN 0.460 nan 8.290 nan 0.000 0.534 213 A N 0.087 122.886 122.820 -0.035 0.000 2.406 213 A HA 0.496 4.817 4.320 0.002 0.000 0.243 213 A C 1.451 179.140 177.584 0.174 0.000 1.082 213 A CA -0.436 51.649 52.037 0.080 0.000 0.786 213 A CB 0.544 19.620 19.000 0.127 0.000 1.029 213 A HN 0.218 nan 8.150 nan 0.000 0.495 214 L N 0.814 122.158 121.223 0.203 0.000 2.017 214 L HA -0.124 4.216 4.340 0.002 0.000 0.208 214 L C 1.454 178.560 176.870 0.394 0.000 1.073 214 L CA 1.258 56.258 54.840 0.267 0.000 0.745 214 L CB -0.152 42.045 42.059 0.231 0.000 0.894 214 L HN 0.684 nan 8.230 nan 0.000 0.432 215 M N -0.326 119.458 119.600 0.307 0.000 2.752 215 M HA -0.048 4.433 4.480 0.002 0.000 0.214 215 M C 0.323 176.959 176.300 0.561 0.000 1.123 215 M CA 0.246 55.705 55.300 0.265 0.000 1.017 215 M CB -1.883 30.749 32.600 0.053 0.000 1.785 215 M HN 0.056 nan 8.290 nan 0.000 0.499 216 F N 3.544 123.697 119.950 0.337 0.000 2.459 216 F HA 0.120 4.648 4.527 0.001 0.000 0.346 216 F C -1.060 174.900 175.800 0.268 0.000 1.128 216 F CA -1.686 56.453 58.000 0.231 0.000 1.268 216 F CB 1.034 40.106 39.000 0.119 0.000 1.161 216 F HN 0.048 nan 8.300 nan 0.000 0.583 217 P HA 0.016 nan 4.420 nan 0.000 0.245 217 P C -0.360 176.694 177.300 -0.410 0.000 1.212 217 P CA 1.142 63.894 63.100 -0.580 0.000 0.774 217 P CB 0.039 31.069 31.700 -1.116 0.000 0.999 218 I N -0.408 119.922 120.570 -0.400 0.000 2.465 218 I HA 0.234 4.405 4.170 0.002 0.000 0.291 218 I C -0.362 175.809 176.117 0.089 0.000 1.014 218 I CA -1.459 59.757 61.300 -0.141 0.000 1.093 218 I CB 1.827 39.732 38.000 -0.158 0.000 1.267 218 I HN -0.242 nan 8.210 nan 0.000 0.431 219 Y N 7.165 127.452 120.300 -0.022 0.000 2.539 219 Y HA 0.381 4.932 4.550 0.002 0.000 0.352 219 Y C 0.099 176.048 175.900 0.083 0.000 1.004 219 Y CA -0.010 58.108 58.100 0.032 0.000 1.278 219 Y CB 0.099 38.581 38.460 0.037 0.000 1.136 219 Y HN 0.713 nan 8.280 nan 0.000 0.528 228 M N 6.884 125.979 119.600 -0.842 0.000 2.327 228 M HA 0.381 4.862 4.480 0.002 0.000 0.298 228 M C -1.216 174.513 176.300 -0.952 0.000 1.065 228 M CA -0.964 53.951 55.300 -0.642 0.000 0.916 228 M CB 1.674 34.090 32.600 -0.307 0.000 1.630 228 M HN 0.686 nan 8.290 nan 0.000 0.442 229 L N 6.227 127.049 121.223 -0.669 0.000 2.534 229 L HA 0.244 4.585 4.340 0.002 0.000 0.271 229 L C -2.113 174.594 176.870 -0.271 0.000 1.178 229 L CA -0.398 54.167 54.840 -0.457 0.000 0.907 229 L CB -0.011 41.882 42.059 -0.277 0.000 1.164 229 L HN 0.408 nan 8.230 nan 0.000 0.482 230 P HA 0.037 nan 4.420 nan 0.000 0.266 230 P C 0.018 177.296 177.300 -0.036 0.000 1.195 230 P CA -0.129 62.912 63.100 -0.100 0.000 0.768 230 P CB 0.480 32.150 31.700 -0.049 0.000 0.838 231 D N 1.827 122.212 120.400 -0.026 0.000 2.203 231 D HA -0.233 4.408 4.640 0.002 0.000 0.199 231 D C 1.262 177.587 176.300 0.041 0.000 0.997 231 D CA 1.569 55.572 54.000 0.005 0.000 0.863 231 D CB -0.390 40.413 40.800 0.005 0.000 0.928 231 D HN 0.555 nan 8.370 nan 0.000 0.458 232 D N 0.379 120.816 120.400 0.061 0.000 2.183 232 D HA -0.116 4.525 4.640 0.002 0.000 0.203 232 D C 1.420 177.795 176.300 0.125 0.000 0.969 232 D CA 0.912 54.986 54.000 0.124 0.000 0.842 232 D CB 0.223 41.101 40.800 0.130 0.000 0.957 232 D HN 0.012 nan 8.370 nan 0.000 0.484 233 D N -0.280 120.191 120.400 0.118 0.000 2.194 233 D HA -0.081 4.560 4.640 0.002 0.000 0.204 233 D C 2.196 178.612 176.300 0.193 0.000 0.964 233 D CA 0.459 54.575 54.000 0.193 0.000 0.846 233 D CB 0.149 41.084 40.800 0.225 0.000 0.962 233 D HN 0.194 nan 8.370 nan 0.000 0.490 234 V N 1.016 120.994 119.914 0.107 0.000 2.427 234 V HA -0.211 3.910 4.120 0.002 0.000 0.248 234 V C 2.468 178.573 176.094 0.018 0.000 1.051 234 V CA 1.388 63.745 62.300 0.095 0.000 1.048 234 V CB -0.308 31.543 31.823 0.046 0.000 0.666 234 V HN 0.034 nan 8.190 nan 0.000 0.456 235 Q N 0.569 120.343 119.800 -0.043 0.000 2.083 235 Q HA -0.037 4.304 4.340 0.002 0.000 0.198 235 Q C 2.241 177.882 176.000 -0.599 0.000 0.969 235 Q CA 1.864 57.570 55.803 -0.163 0.000 0.838 235 Q CB -0.866 27.872 28.738 0.001 0.000 0.900 235 Q HN 0.584 nan 8.270 nan 0.000 0.436 236 G N 0.093 108.442 108.800 -0.752 0.000 2.404 236 G HA2 -0.220 3.741 3.960 0.002 0.000 0.215 236 G HA3 -0.220 3.741 3.960 0.002 0.000 0.215 236 G C 1.365 175.985 174.900 -0.466 0.000 1.174 236 G CA 0.689 45.116 45.100 -1.121 0.000 0.780 236 G HN 0.387 nan 8.290 nan 0.000 0.537 237 I N 0.406 120.881 120.570 -0.158 0.000 2.394 237 I HA -0.059 4.112 4.170 0.002 0.000 0.251 237 I C 2.646 178.793 176.117 0.050 0.000 1.136 237 I CA 1.237 62.534 61.300 -0.006 0.000 1.425 237 I CB -0.144 37.960 38.000 0.174 0.000 1.079 237 I HN 0.204 nan 8.210 nan 0.000 0.425 238 Q N -0.696 119.102 119.800 -0.004 0.000 2.311 238 Q HA -0.121 4.220 4.340 0.002 0.000 0.203 238 Q C 2.242 178.213 176.000 -0.049 0.000 0.954 238 Q CA 1.270 57.083 55.803 0.018 0.000 0.885 238 Q CB -0.027 28.721 28.738 0.016 0.000 0.963 238 Q HN 0.660 nan 8.270 nan 0.000 0.471 239 S N -0.712 114.893 115.700 -0.159 0.000 2.489 239 S HA -0.016 4.455 4.470 0.002 0.000 0.228 239 S C 1.675 176.198 174.600 -0.130 0.000 0.995 239 S CA 0.419 58.542 58.200 -0.128 0.000 0.934 239 S CB -0.002 63.091 63.200 -0.178 0.000 0.771 239 S HN 0.311 nan 8.310 nan 0.000 0.522 240 L N -1.455 119.649 121.223 -0.199 0.000 2.200 240 L HA 0.250 4.591 4.340 0.002 0.000 0.200 240 L C 1.617 178.149 176.870 -0.563 0.000 1.072 240 L CA 0.870 55.461 54.840 -0.414 0.000 0.787 240 L CB -0.205 41.517 42.059 -0.562 0.000 0.957 240 L HN 0.308 nan 8.230 nan 0.000 0.459 241 Y N -0.450 119.856 120.300 0.011 0.000 2.500 241 Y HA 0.455 5.006 4.550 0.002 0.000 0.246 241 Y C 1.241 177.153 175.900 0.021 0.000 1.146 241 Y CA 0.088 58.203 58.100 0.026 0.000 1.230 241 Y CB 0.335 38.820 38.460 0.040 0.000 1.214 241 Y HN 0.176 nan 8.280 nan 0.000 0.526 242 G N 1.497 110.365 108.800 0.114 0.000 2.782 242 G HA2 -0.198 3.763 3.960 0.002 0.000 0.228 242 G HA3 -0.198 3.763 3.960 0.002 0.000 0.228 242 G C -2.794 172.164 174.900 0.097 0.000 1.372 242 G CA -0.776 44.373 45.100 0.081 0.000 0.862 242 G HN 0.045 nan 8.290 nan 0.000 0.547 243 P HA 0.000 nan 4.420 nan 0.000 0.216 243 P CA 0.000 63.140 63.100 0.067 0.000 0.800 243 P CB 0.000 31.729 31.700 0.049 0.000 0.726