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 3kxd_1_A DATA FIRST_RESID 116 DATA SEQUENCE RHVVICGWSE STLECLRELR GSEVFVLAED ENVRKKVLRS GANFVHGDPT DATA SEQUENCE RVSDLEKANV RGARAVIVDL ESDSETIHCI LGIRKIDESV RIIAEAERYE DATA SEQUENCE NIEQLRMAGA DQVISPFVIS GRLMSRSIDD GYEAMFVQDV LAEESTRRMV DATA SEQUENCE EVPIPEGSKL EGVSVLDADI HDVTGVIIIG VGRGDELIID PPRDYSFRAG DATA SEQUENCE DIILGIGKPE EIERLKNYIS ALVP 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 116 R HA 0.000 nan 4.340 nan 0.000 0.208 116 R C 0.000 176.323 176.300 0.038 0.000 0.893 116 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 116 R CB 0.000 30.195 30.300 -0.175 0.000 0.687 117 H N -0.377 118.756 119.070 0.104 0.000 2.595 117 H HA 0.744 5.310 4.556 0.018 0.000 0.346 117 H C -0.780 174.632 175.328 0.140 0.000 1.181 117 H CA -0.965 55.177 56.048 0.157 0.000 1.242 117 H CB 1.556 31.508 29.762 0.316 0.000 1.652 117 H HN 0.172 nan 8.280 nan 0.000 0.548 118 V N 1.731 121.796 119.914 0.253 0.000 2.581 118 V HA 0.281 4.412 4.120 0.018 0.000 0.303 118 V C 0.007 176.272 176.094 0.285 0.000 1.041 118 V CA -0.882 61.525 62.300 0.178 0.000 0.907 118 V CB 1.823 33.713 31.823 0.111 0.000 0.994 118 V HN 0.586 nan 8.190 nan 0.000 0.442 119 V N 5.222 125.272 119.914 0.226 0.000 2.513 119 V HA 0.560 4.691 4.120 0.018 0.000 0.299 119 V C -0.362 175.832 176.094 0.167 0.000 1.035 119 V CA -0.481 61.960 62.300 0.236 0.000 0.889 119 V CB 1.921 33.859 31.823 0.191 0.000 0.988 119 V HN 0.657 nan 8.190 nan 0.000 0.440 120 I N 3.100 123.779 120.570 0.182 0.000 2.436 120 I HA 0.408 4.589 4.170 0.018 0.000 0.289 120 I C -0.703 175.513 176.117 0.165 0.000 1.010 120 I CA -0.248 61.150 61.300 0.164 0.000 1.098 120 I CB 1.817 39.943 38.000 0.210 0.000 1.266 120 I HN 0.529 nan 8.210 nan 0.000 0.434 121 C N 5.333 124.709 119.300 0.128 0.000 2.273 121 C HA 0.846 5.317 4.460 0.018 0.000 0.328 121 C C 0.751 175.826 174.990 0.141 0.000 1.275 121 C CA -0.276 58.813 59.018 0.119 0.000 1.704 121 C CB -0.287 27.500 27.740 0.079 0.000 2.326 121 C HN 1.085 nan 8.230 nan 0.000 0.517 122 G N 2.834 111.746 108.800 0.187 0.000 2.663 122 G HA2 -0.000 3.971 3.960 0.018 0.000 0.686 122 G HA3 -0.000 3.971 3.960 0.018 0.000 0.686 122 G C -1.176 173.936 174.900 0.353 0.000 1.288 122 G CA -0.493 44.736 45.100 0.215 0.000 0.836 122 G HN 0.961 nan 8.290 nan 0.000 0.584 123 W N 1.849 123.200 121.300 0.086 0.000 2.968 123 W HA 0.612 5.279 4.660 0.012 0.000 0.337 123 W C 0.090 176.639 176.519 0.050 0.000 1.060 123 W CA -0.016 57.374 57.345 0.074 0.000 1.240 123 W CB 1.992 31.505 29.460 0.089 0.000 1.370 123 W HN 1.536 nan 8.180 nan 0.000 0.459 124 S N 2.518 117.912 115.700 -0.510 0.000 2.688 124 S HA 0.310 4.791 4.470 0.018 0.000 0.275 124 S C 0.428 174.699 174.600 -0.547 0.000 1.175 124 S CA -0.678 57.300 58.200 -0.371 0.000 0.818 124 S CB 2.229 65.319 63.200 -0.182 0.000 1.157 124 S HN 0.489 nan 8.310 nan 0.000 0.482 125 E N 1.276 121.290 120.200 -0.311 0.000 2.160 125 E HA -0.089 4.272 4.350 0.018 0.000 0.195 125 E C 1.917 178.348 176.600 -0.280 0.000 0.991 125 E CA 1.627 57.867 56.400 -0.266 0.000 0.810 125 E CB -0.536 29.081 29.700 -0.137 0.000 0.742 125 E HN 0.578 nan 8.360 nan 0.000 0.466 126 S N 0.429 115.977 115.700 -0.254 0.000 2.355 126 S HA -0.131 4.350 4.470 0.018 0.000 0.222 126 S C 2.251 176.701 174.600 -0.250 0.000 1.031 126 S CA 1.863 59.932 58.200 -0.218 0.000 0.993 126 S CB -0.462 62.628 63.200 -0.183 0.000 0.859 126 S HN 0.563 nan 8.310 nan 0.000 0.453 127 T N 1.186 115.536 114.554 -0.339 0.000 2.867 127 T HA 0.078 4.439 4.350 0.018 0.000 0.268 127 T C 1.746 176.155 174.700 -0.484 0.000 1.057 127 T CA 0.626 62.526 62.100 -0.334 0.000 1.136 127 T CB -0.475 68.248 68.868 -0.241 0.000 0.874 127 T HN 0.255 nan 8.240 nan 0.000 0.466 128 L N 0.743 121.488 121.223 -0.797 0.000 2.056 128 L HA -0.013 4.338 4.340 0.018 0.000 0.207 128 L C 2.613 179.376 176.870 -0.179 0.000 1.078 128 L CA 2.493 56.987 54.840 -0.577 0.000 0.749 128 L CB -0.693 41.034 42.059 -0.553 0.000 0.901 128 L HN 0.327 nan 8.230 nan 0.000 0.433 129 E N -0.307 119.783 120.200 -0.183 0.000 2.106 129 E HA -0.230 4.131 4.350 0.018 0.000 0.192 129 E C 2.311 178.871 176.600 -0.067 0.000 0.984 129 E CA 1.573 57.914 56.400 -0.098 0.000 0.806 129 E CB -0.687 28.953 29.700 -0.100 0.000 0.750 129 E HN 0.580 nan 8.360 nan 0.000 0.458 130 C N -0.124 119.127 119.300 -0.082 0.000 2.413 130 C HA -0.074 4.397 4.460 0.018 0.000 0.276 130 C C 2.545 177.539 174.990 0.007 0.000 1.236 130 C CA 0.908 59.902 59.018 -0.039 0.000 1.735 130 C CB -1.283 26.432 27.740 -0.040 0.000 2.031 130 C HN 0.574 nan 8.230 nan 0.000 0.474 131 L N 0.340 121.589 121.223 0.042 0.000 2.043 131 L HA -0.186 4.165 4.340 0.018 0.000 0.212 131 L C 3.006 179.911 176.870 0.058 0.000 1.075 131 L CA 1.861 56.757 54.840 0.094 0.000 0.752 131 L CB -0.614 41.574 42.059 0.215 0.000 0.891 131 L HN 0.384 nan 8.230 nan 0.000 0.432 132 R N -0.449 120.074 120.500 0.038 0.000 2.170 132 R HA -0.161 4.190 4.340 0.018 0.000 0.242 132 R C 1.741 178.046 176.300 0.009 0.000 1.145 132 R CA 1.075 57.188 56.100 0.022 0.000 0.984 132 R CB -0.135 30.170 30.300 0.007 0.000 0.869 132 R HN 0.426 nan 8.270 nan 0.000 0.455 133 E N 0.009 120.211 120.200 0.003 0.000 2.452 133 E HA 0.037 4.398 4.350 0.018 0.000 0.197 133 E C 1.158 177.760 176.600 0.003 0.000 1.022 133 E CA 0.354 56.752 56.400 -0.003 0.000 0.890 133 E CB 0.497 30.189 29.700 -0.015 0.000 0.918 133 E HN 0.340 nan 8.360 nan 0.000 0.496 134 L N 2.028 123.259 121.223 0.014 0.000 2.741 134 L HA 0.183 4.534 4.340 0.018 0.000 0.237 134 L C 0.508 177.387 176.870 0.014 0.000 1.178 134 L CA -0.331 54.519 54.840 0.017 0.000 0.973 134 L CB -0.103 41.973 42.059 0.029 0.000 1.255 134 L HN -0.071 nan 8.230 nan 0.000 0.498 135 R N 0.017 120.524 120.500 0.011 0.000 2.587 135 R HA 0.109 4.460 4.340 0.018 0.000 0.268 135 R C 1.175 177.476 176.300 0.002 0.000 0.978 135 R CA 0.681 56.785 56.100 0.006 0.000 1.097 135 R CB -0.273 30.029 30.300 0.004 0.000 0.917 135 R HN 0.232 nan 8.270 nan 0.000 0.414 136 G N 1.108 109.906 108.800 -0.002 0.000 2.458 136 G HA2 -0.411 3.560 3.960 0.018 0.000 0.237 136 G HA3 -0.411 3.560 3.960 0.018 0.000 0.237 136 G C 0.313 175.214 174.900 0.002 0.000 1.113 136 G CA 0.479 45.578 45.100 -0.001 0.000 0.655 136 G HN 0.910 nan 8.290 nan 0.000 0.513 137 S N 1.042 116.746 115.700 0.006 0.000 2.562 137 S HA 0.394 4.875 4.470 0.018 0.000 0.281 137 S C 0.325 174.927 174.600 0.004 0.000 1.333 137 S CA 0.694 58.903 58.200 0.016 0.000 1.052 137 S CB 1.020 64.233 63.200 0.022 0.000 0.884 137 S HN 0.595 nan 8.310 nan 0.000 0.506 138 E N 3.417 123.630 120.200 0.022 0.000 2.194 138 E HA 0.458 4.819 4.350 0.018 0.000 0.284 138 E C -1.337 175.240 176.600 -0.039 0.000 1.035 138 E CA -0.623 55.757 56.400 -0.034 0.000 0.836 138 E CB 0.714 30.433 29.700 0.032 0.000 1.070 138 E HN 0.436 nan 8.360 nan 0.000 0.401 139 V N 5.669 125.462 119.914 -0.203 0.000 2.656 139 V HA 0.431 4.562 4.120 0.018 0.000 0.307 139 V C -0.912 174.971 176.094 -0.350 0.000 1.051 139 V CA -0.751 61.486 62.300 -0.106 0.000 0.893 139 V CB 1.266 33.088 31.823 -0.002 0.000 0.999 139 V HN 0.560 nan 8.190 nan 0.000 0.426 140 F N 2.923 122.920 119.950 0.080 0.000 2.482 140 F HA 0.675 5.212 4.527 0.017 0.000 0.331 140 F C -0.008 175.834 175.800 0.070 0.000 1.115 140 F CA -0.889 57.139 58.000 0.045 0.000 0.955 140 F CB 2.002 41.000 39.000 -0.003 0.000 1.136 140 F HN 0.149 nan 8.300 nan 0.000 0.452 141 V N 4.840 124.881 119.914 0.212 0.000 2.417 141 V HA 0.407 4.537 4.120 0.018 0.000 0.291 141 V C -0.816 175.324 176.094 0.077 0.000 1.024 141 V CA -0.715 61.711 62.300 0.210 0.000 0.861 141 V CB 1.758 33.739 31.823 0.264 0.000 0.985 141 V HN 0.523 nan 8.190 nan 0.000 0.436 142 L N 5.392 126.653 121.223 0.064 0.000 2.287 142 L HA 0.929 5.280 4.340 0.018 0.000 0.287 142 L C -0.043 176.858 176.870 0.052 0.000 1.022 142 L CA 0.029 54.840 54.840 -0.049 0.000 0.814 142 L CB 0.966 43.017 42.059 -0.014 0.000 1.217 142 L HN 0.821 nan 8.230 nan 0.000 0.420 143 A N 3.854 126.700 122.820 0.043 0.000 2.589 143 A HA 0.564 4.895 4.320 0.018 0.000 0.296 143 A C 0.040 177.776 177.584 0.253 0.000 1.062 143 A CA -0.418 51.748 52.037 0.215 0.000 0.686 143 A CB 1.306 20.546 19.000 0.400 0.000 1.282 143 A HN 0.586 nan 8.150 nan 0.000 0.404 144 E N 0.318 120.651 120.200 0.221 0.000 2.299 144 E HA 0.028 4.389 4.350 0.018 0.000 0.193 144 E C -0.185 176.627 176.600 0.354 0.000 0.998 144 E CA 0.833 57.360 56.400 0.212 0.000 0.851 144 E CB 0.247 30.018 29.700 0.119 0.000 0.795 144 E HN 0.610 nan 8.360 nan 0.000 0.492 145 D N 0.133 120.710 120.400 0.296 0.000 2.456 145 D HA 0.022 4.673 4.640 0.018 0.000 0.219 145 D C 0.738 177.110 176.300 0.120 0.000 1.126 145 D CA -0.068 54.049 54.000 0.196 0.000 0.890 145 D CB 0.795 41.679 40.800 0.140 0.000 1.025 145 D HN -0.132 nan 8.370 nan 0.000 0.511 146 E N 2.933 123.133 120.200 -0.001 0.000 2.273 146 E HA -0.210 4.151 4.350 0.018 0.000 0.198 146 E C 0.857 177.327 176.600 -0.218 0.000 1.002 146 E CA 1.139 57.407 56.400 -0.219 0.000 0.828 146 E CB -0.068 29.356 29.700 -0.460 0.000 0.747 146 E HN 0.363 nan 8.360 nan 0.000 0.491 147 N N -0.567 118.054 118.700 -0.131 0.000 2.453 147 N HA -0.095 4.656 4.740 0.018 0.000 0.183 147 N C 1.419 176.811 175.510 -0.197 0.000 1.041 147 N CA 1.156 54.128 53.050 -0.130 0.000 0.900 147 N CB 0.174 38.629 38.487 -0.053 0.000 0.961 147 N HN 0.337 nan 8.380 nan 0.000 0.443 148 V N -1.738 118.005 119.914 -0.286 0.000 3.647 148 V HA 0.219 4.350 4.120 0.018 0.000 0.279 148 V C 2.044 177.660 176.094 -0.797 0.000 1.314 148 V CA 0.141 62.186 62.300 -0.426 0.000 1.125 148 V CB -0.268 31.329 31.823 -0.377 0.000 0.907 148 V HN 0.044 nan 8.190 nan 0.000 0.434 149 R N 1.660 121.586 120.500 -0.956 0.000 2.103 149 R HA -0.194 4.157 4.340 0.018 0.000 0.242 149 R C 2.276 178.181 176.300 -0.659 0.000 1.142 149 R CA 2.804 58.154 56.100 -1.250 0.000 0.960 149 R CB -0.470 29.297 30.300 -0.888 0.000 0.858 149 R HN 0.568 nan 8.270 nan 0.000 0.439 150 K N 0.487 120.631 120.400 -0.426 0.000 2.025 150 K HA -0.091 4.240 4.320 0.018 0.000 0.207 150 K C 2.464 178.914 176.600 -0.250 0.000 1.049 150 K CA 2.121 58.249 56.287 -0.264 0.000 0.933 150 K CB -1.317 31.078 32.500 -0.175 0.000 0.714 150 K HN 0.557 nan 8.250 nan 0.000 0.438 151 K N 0.674 120.912 120.400 -0.269 0.000 2.063 151 K HA -0.012 4.319 4.320 0.018 0.000 0.208 151 K C 2.488 178.900 176.600 -0.313 0.000 1.048 151 K CA 1.748 57.917 56.287 -0.196 0.000 0.928 151 K CB -1.268 31.179 32.500 -0.089 0.000 0.713 151 K HN 0.278 nan 8.250 nan 0.000 0.442 152 V N 0.949 120.466 119.914 -0.661 0.000 2.332 152 V HA -0.218 3.913 4.120 0.018 0.000 0.248 152 V C 2.485 178.400 176.094 -0.298 0.000 1.055 152 V CA 1.538 63.416 62.300 -0.702 0.000 1.038 152 V CB -0.390 30.958 31.823 -0.792 0.000 0.651 152 V HN 0.470 nan 8.190 nan 0.000 0.450 153 L N -0.207 120.874 121.223 -0.237 0.000 2.109 153 L HA -0.036 4.315 4.340 0.018 0.000 0.207 153 L C 2.482 179.299 176.870 -0.087 0.000 1.086 153 L CA 1.730 56.495 54.840 -0.125 0.000 0.760 153 L CB -1.483 40.514 42.059 -0.105 0.000 0.910 153 L HN 0.366 nan 8.230 nan 0.000 0.437 154 R N -0.383 120.064 120.500 -0.089 0.000 2.120 154 R HA -0.105 4.245 4.340 0.018 0.000 0.234 154 R C 1.966 178.257 176.300 -0.015 0.000 1.123 154 R CA 1.485 57.558 56.100 -0.046 0.000 0.975 154 R CB 0.039 30.316 30.300 -0.037 0.000 0.866 154 R HN 0.206 nan 8.270 nan 0.000 0.446 155 S N -0.714 114.986 115.700 -0.000 0.000 2.555 155 S HA 0.096 4.577 4.470 0.018 0.000 0.230 155 S C 1.126 175.744 174.600 0.032 0.000 0.978 155 S CA 0.792 59.026 58.200 0.057 0.000 0.934 155 S CB 0.531 63.836 63.200 0.174 0.000 0.766 155 S HN 0.745 nan 8.310 nan 0.000 0.533 156 G N 0.718 109.512 108.800 -0.010 0.000 2.175 156 G HA2 -0.141 3.830 3.960 0.018 0.000 0.244 156 G HA3 -0.141 3.830 3.960 0.018 0.000 0.244 156 G C 0.106 174.977 174.900 -0.049 0.000 0.982 156 G CA -0.101 44.984 45.100 -0.025 0.000 0.641 156 G HN 0.831 nan 8.290 nan 0.000 0.527 157 A N -0.290 122.503 122.820 -0.044 0.000 2.279 157 A HA 0.741 5.072 4.320 0.018 0.000 0.303 157 A C 0.232 177.752 177.584 -0.107 0.000 1.108 157 A CA -0.119 51.868 52.037 -0.083 0.000 0.830 157 A CB 0.411 19.404 19.000 -0.012 0.000 1.106 157 A HN 0.475 nan 8.150 nan 0.000 0.493 158 N N -0.070 118.507 118.700 -0.206 0.000 2.514 158 N HA 0.438 5.189 4.740 0.018 0.000 0.277 158 N C -0.996 174.558 175.510 0.073 0.000 1.126 158 N CA 0.076 53.056 53.050 -0.118 0.000 0.978 158 N CB 0.781 39.090 38.487 -0.295 0.000 1.106 158 N HN 0.548 nan 8.380 nan 0.000 0.461 159 F N 2.501 122.427 119.950 -0.040 0.000 2.421 159 F HA 0.548 5.085 4.527 0.016 0.000 0.337 159 F C -0.822 175.011 175.800 0.054 0.000 1.105 159 F CA -0.947 57.039 58.000 -0.024 0.000 1.049 159 F CB 0.895 39.839 39.000 -0.093 0.000 1.139 159 F HN 0.147 nan 8.300 nan 0.000 0.479 160 V N 6.369 125.785 119.914 -0.830 0.000 2.349 160 V HA 0.170 4.301 4.120 0.018 0.000 0.284 160 V C -0.258 175.290 176.094 -0.910 0.000 1.014 160 V CA -0.752 61.189 62.300 -0.598 0.000 0.826 160 V CB 0.935 32.626 31.823 -0.220 0.000 1.009 160 V HN 0.785 nan 8.190 nan 0.000 0.431 161 H N 3.828 122.434 119.070 -0.773 0.000 2.722 161 H HA 0.643 5.208 4.556 0.016 0.000 0.328 161 H C 0.361 175.560 175.328 -0.214 0.000 1.067 161 H CA 0.765 56.541 56.048 -0.455 0.000 1.447 161 H CB 1.238 30.963 29.762 -0.062 0.000 1.469 161 H HN 0.878 nan 8.280 nan 0.000 0.544 162 G N 3.653 112.191 108.800 -0.436 0.000 2.333 162 G HA2 -0.063 3.908 3.960 0.018 0.000 0.288 162 G HA3 -0.063 3.908 3.960 0.018 0.000 0.288 162 G C -1.752 173.033 174.900 -0.193 0.000 1.286 162 G CA -0.720 44.160 45.100 -0.366 0.000 0.865 162 G HN 0.577 nan 8.290 nan 0.000 0.506 163 D N 0.585 120.905 120.400 -0.134 0.000 2.427 163 D HA 0.530 5.181 4.640 0.018 0.000 0.226 163 D C -1.340 174.937 176.300 -0.038 0.000 1.076 163 D CA -2.213 51.747 54.000 -0.067 0.000 0.849 163 D CB 2.090 42.849 40.800 -0.069 0.000 1.052 163 D HN -0.015 nan 8.370 nan 0.000 0.515 164 P HA -0.056 nan 4.420 nan 0.000 0.228 164 P C 0.944 178.258 177.300 0.023 0.000 1.151 164 P CA 0.857 63.966 63.100 0.014 0.000 0.770 164 P CB -0.073 31.653 31.700 0.043 0.000 0.786 165 T N -4.227 110.339 114.554 0.019 0.000 3.188 165 T HA 0.145 4.506 4.350 0.018 0.000 0.250 165 T C 0.649 175.351 174.700 0.004 0.000 1.077 165 T CA -0.387 61.732 62.100 0.032 0.000 0.967 165 T CB -0.217 68.666 68.868 0.025 0.000 1.006 165 T HN -0.017 nan 8.240 nan 0.000 0.552 166 R N 0.462 120.954 120.500 -0.014 0.000 2.393 166 R HA 0.537 4.888 4.340 0.018 0.000 0.315 166 R C 0.729 177.015 176.300 -0.023 0.000 0.952 166 R CA -0.510 55.575 56.100 -0.025 0.000 0.842 166 R CB 1.377 31.652 30.300 -0.043 0.000 1.163 166 R HN -0.004 nan 8.270 nan 0.000 0.450 167 V N 2.758 122.662 119.914 -0.017 0.000 2.324 167 V HA -0.309 3.822 4.120 0.018 0.000 0.250 167 V C 2.219 178.296 176.094 -0.030 0.000 1.060 167 V CA 2.556 64.846 62.300 -0.017 0.000 1.042 167 V CB -0.419 31.397 31.823 -0.012 0.000 0.650 167 V HN 0.969 nan 8.190 nan 0.000 0.450 168 S N -0.310 115.369 115.700 -0.035 0.000 2.399 168 S HA -0.235 4.246 4.470 0.018 0.000 0.231 168 S C 1.621 176.187 174.600 -0.058 0.000 1.022 168 S CA 1.711 59.884 58.200 -0.044 0.000 0.983 168 S CB -0.445 62.729 63.200 -0.042 0.000 0.803 168 S HN 0.613 nan 8.310 nan 0.000 0.480 169 D N 1.576 121.939 120.400 -0.062 0.000 2.162 169 D HA 0.150 4.801 4.640 0.018 0.000 0.203 169 D C 1.999 178.254 176.300 -0.074 0.000 0.967 169 D CA 0.668 54.620 54.000 -0.080 0.000 0.840 169 D CB -0.410 40.335 40.800 -0.091 0.000 0.972 169 D HN 0.367 nan 8.370 nan 0.000 0.482 170 L N 0.998 122.190 121.223 -0.051 0.000 2.012 170 L HA -0.172 4.179 4.340 0.018 0.000 0.210 170 L C 2.342 179.177 176.870 -0.057 0.000 1.073 170 L CA 1.278 56.094 54.840 -0.040 0.000 0.748 170 L CB -0.351 41.697 42.059 -0.017 0.000 0.891 170 L HN 0.011 nan 8.230 nan 0.000 0.431 171 E N 0.416 120.582 120.200 -0.057 0.000 2.085 171 E HA -0.275 4.086 4.350 0.018 0.000 0.194 171 E C 2.083 178.618 176.600 -0.109 0.000 0.994 171 E CA 1.594 57.952 56.400 -0.069 0.000 0.801 171 E CB -0.098 29.569 29.700 -0.055 0.000 0.743 171 E HN 0.518 nan 8.360 nan 0.000 0.453 172 K N 0.453 120.788 120.400 -0.109 0.000 2.439 172 K HA 0.070 4.401 4.320 0.018 0.000 0.197 172 K C 1.572 178.050 176.600 -0.203 0.000 1.041 172 K CA 1.019 57.223 56.287 -0.139 0.000 0.970 172 K CB 0.221 32.655 32.500 -0.110 0.000 0.773 172 K HN -0.017 nan 8.250 nan 0.000 0.479 173 A N 1.651 124.357 122.820 -0.189 0.000 2.307 173 A HA 0.094 4.425 4.320 0.018 0.000 0.218 173 A C -0.179 177.183 177.584 -0.370 0.000 1.228 173 A CA -0.167 51.732 52.037 -0.229 0.000 0.857 173 A CB -0.360 18.587 19.000 -0.088 0.000 0.897 173 A HN 0.538 nan 8.150 nan 0.000 0.495 174 N N -1.423 117.069 118.700 -0.346 0.000 2.815 174 N HA -0.152 4.599 4.740 0.018 0.000 0.249 174 N C 0.814 176.305 175.510 -0.032 0.000 1.114 174 N CA 0.824 53.669 53.050 -0.343 0.000 0.717 174 N CB -1.798 36.152 38.487 -0.895 0.000 1.074 174 N HN 0.252 nan 8.380 nan 0.000 0.555 175 V N 0.120 120.024 119.914 -0.017 0.000 2.392 175 V HA -0.178 3.953 4.120 0.018 0.000 0.249 175 V C 1.654 177.781 176.094 0.056 0.000 1.059 175 V CA 1.572 63.898 62.300 0.044 0.000 1.051 175 V CB -0.224 31.606 31.823 0.012 0.000 0.658 175 V HN 0.365 nan 8.190 nan 0.000 0.455 176 R N 0.009 120.529 120.500 0.033 0.000 2.522 176 R HA 0.284 4.635 4.340 0.018 0.000 0.284 176 R C 1.279 177.608 176.300 0.048 0.000 1.032 176 R CA 0.866 56.980 56.100 0.024 0.000 1.049 176 R CB 0.095 30.398 30.300 0.006 0.000 0.956 176 R HN 0.495 nan 8.270 nan 0.000 0.422 177 G N 2.286 111.090 108.800 0.006 0.000 2.166 177 G HA2 -0.357 3.614 3.960 0.018 0.000 0.260 177 G HA3 -0.357 3.614 3.960 0.018 0.000 0.260 177 G C 0.232 175.044 174.900 -0.147 0.000 0.986 177 G CA 0.331 45.415 45.100 -0.026 0.000 0.683 177 G HN 0.915 nan 8.290 nan 0.000 0.527 178 A N -0.591 122.125 122.820 -0.173 0.000 2.386 178 A HA 0.649 4.980 4.320 0.018 0.000 0.246 178 A C 1.476 178.906 177.584 -0.257 0.000 1.089 178 A CA 1.074 52.853 52.037 -0.430 0.000 0.790 178 A CB 0.154 19.077 19.000 -0.129 0.000 1.042 178 A HN 0.589 nan 8.150 nan 0.000 0.497 179 R N -0.102 120.245 120.500 -0.255 0.000 2.092 179 R HA 0.178 4.529 4.340 0.018 0.000 0.231 179 R C 0.461 176.723 176.300 -0.063 0.000 1.119 179 R CA 1.482 57.510 56.100 -0.120 0.000 0.970 179 R CB -0.115 30.133 30.300 -0.087 0.000 0.864 179 R HN 0.980 nan 8.270 nan 0.000 0.440 180 A N -0.879 121.914 122.820 -0.044 0.000 2.601 180 A HA 0.535 4.866 4.320 0.018 0.000 0.291 180 A C -1.684 175.911 177.584 0.017 0.000 1.075 180 A CA -0.718 51.313 52.037 -0.010 0.000 0.671 180 A CB 1.855 20.855 19.000 -0.001 0.000 1.277 180 A HN -0.027 nan 8.150 nan 0.000 0.417 181 V N 1.197 121.125 119.914 0.023 0.000 2.638 181 V HA 0.492 4.623 4.120 0.018 0.000 0.306 181 V C -0.679 175.437 176.094 0.036 0.000 1.052 181 V CA -0.220 62.106 62.300 0.045 0.000 0.885 181 V CB 1.646 33.493 31.823 0.041 0.000 0.999 181 V HN 0.703 nan 8.190 nan 0.000 0.424 182 I N 4.437 125.037 120.570 0.049 0.000 2.336 182 I HA 0.465 4.646 4.170 0.018 0.000 0.292 182 I C -0.553 175.589 176.117 0.043 0.000 0.991 182 I CA -0.634 60.687 61.300 0.035 0.000 1.227 182 I CB 1.847 39.868 38.000 0.036 0.000 1.366 182 I HN 0.289 nan 8.210 nan 0.000 0.466 183 V N 5.136 125.066 119.914 0.025 0.000 2.357 183 V HA 0.377 4.508 4.120 0.018 0.000 0.284 183 V C -0.751 175.354 176.094 0.018 0.000 1.018 183 V CA -0.356 61.962 62.300 0.031 0.000 0.841 183 V CB 1.563 33.400 31.823 0.023 0.000 0.991 183 V HN 0.644 nan 8.190 nan 0.000 0.437 184 D N 5.056 125.475 120.400 0.032 0.000 2.336 184 D HA 0.491 5.142 4.640 0.018 0.000 0.248 184 D C -1.021 175.303 176.300 0.040 0.000 1.326 184 D CA -0.097 53.912 54.000 0.015 0.000 0.973 184 D CB 0.902 41.692 40.800 -0.016 0.000 1.255 184 D HN 0.382 nan 8.370 nan 0.000 0.558 185 L N 2.166 123.415 121.223 0.043 0.000 2.333 185 L HA 0.470 4.821 4.340 0.018 0.000 0.269 185 L C 1.594 178.497 176.870 0.055 0.000 1.010 185 L CA -0.821 54.056 54.840 0.061 0.000 0.818 185 L CB 2.257 44.355 42.059 0.066 0.000 1.306 185 L HN 0.294 nan 8.230 nan 0.000 0.430 186 E N 0.502 120.740 120.200 0.063 0.000 2.204 186 E HA -0.109 4.252 4.350 0.018 0.000 0.194 186 E C 0.553 177.188 176.600 0.059 0.000 0.989 186 E CA 0.385 56.822 56.400 0.061 0.000 0.824 186 E CB 0.426 30.164 29.700 0.063 0.000 0.756 186 E HN 0.483 nan 8.360 nan 0.000 0.477 187 S N 0.559 116.295 115.700 0.061 0.000 2.525 187 S HA 0.054 4.535 4.470 0.018 0.000 0.278 187 S C 0.439 175.074 174.600 0.058 0.000 1.234 187 S CA -0.834 57.402 58.200 0.061 0.000 1.058 187 S CB 1.162 64.403 63.200 0.067 0.000 0.983 187 S HN 0.034 nan 8.310 nan 0.000 0.495 188 D N 3.046 123.476 120.400 0.050 0.000 2.097 188 D HA -0.119 4.532 4.640 0.018 0.000 0.195 188 D C 2.189 178.510 176.300 0.034 0.000 0.989 188 D CA 1.825 55.847 54.000 0.036 0.000 0.827 188 D CB -0.779 40.040 40.800 0.031 0.000 0.966 188 D HN 0.685 nan 8.370 nan 0.000 0.456 189 S N 0.457 116.191 115.700 0.057 0.000 2.399 189 S HA -0.179 4.302 4.470 0.018 0.000 0.231 189 S C 1.795 176.509 174.600 0.191 0.000 1.022 189 S CA 1.059 59.310 58.200 0.085 0.000 0.983 189 S CB -0.271 63.016 63.200 0.144 0.000 0.803 189 S HN 0.258 nan 8.310 nan 0.000 0.480 190 E N 0.498 120.797 120.200 0.165 0.000 2.112 190 E HA -0.041 4.320 4.350 0.018 0.000 0.190 190 E C 2.091 178.764 176.600 0.122 0.000 0.979 190 E CA 1.345 57.853 56.400 0.179 0.000 0.814 190 E CB -0.271 29.493 29.700 0.107 0.000 0.762 190 E HN 0.625 nan 8.360 nan 0.000 0.460 191 T N 1.545 116.140 114.554 0.068 0.000 2.720 191 T HA -0.163 4.198 4.350 0.018 0.000 0.268 191 T C 1.951 176.657 174.700 0.009 0.000 1.037 191 T CA 0.956 63.078 62.100 0.037 0.000 1.144 191 T CB -0.184 68.696 68.868 0.020 0.000 0.864 191 T HN 0.113 nan 8.240 nan 0.000 0.444 192 I N 0.459 121.006 120.570 -0.038 0.000 2.179 192 I HA -0.222 3.959 4.170 0.018 0.000 0.242 192 I C 2.656 178.691 176.117 -0.137 0.000 1.088 192 I CA 1.383 62.610 61.300 -0.122 0.000 1.357 192 I CB -0.422 37.444 38.000 -0.223 0.000 1.051 192 I HN 0.354 nan 8.210 nan 0.000 0.409 193 H N -0.544 118.532 119.070 0.009 0.000 2.387 193 H HA -0.208 4.358 4.556 0.016 0.000 0.299 193 H C 2.497 177.828 175.328 0.006 0.000 1.090 193 H CA 1.819 57.871 56.048 0.007 0.000 1.332 193 H CB -0.614 29.152 29.762 0.007 0.000 1.386 193 H HN 0.488 nan 8.280 nan 0.000 0.516 194 C N 1.048 120.423 119.300 0.126 0.000 2.429 194 C HA -0.108 4.363 4.460 0.018 0.000 0.277 194 C C 2.880 177.895 174.990 0.042 0.000 1.262 194 C CA 0.509 59.569 59.018 0.072 0.000 1.733 194 C CB -1.362 26.413 27.740 0.060 0.000 2.010 194 C HN 0.405 nan 8.230 nan 0.000 0.483 195 I N 0.590 121.175 120.570 0.024 0.000 2.286 195 I HA -0.190 3.991 4.170 0.018 0.000 0.248 195 I C 2.459 178.580 176.117 0.007 0.000 1.115 195 I CA 1.498 62.803 61.300 0.008 0.000 1.392 195 I CB -0.383 37.611 38.000 -0.009 0.000 1.065 195 I HN 0.372 nan 8.210 nan 0.000 0.418 196 L N 0.165 121.393 121.223 0.008 0.000 2.156 196 L HA -0.076 4.275 4.340 0.018 0.000 0.208 196 L C 2.643 179.528 176.870 0.024 0.000 1.095 196 L CA 1.307 56.153 54.840 0.011 0.000 0.770 196 L CB -0.995 41.073 42.059 0.014 0.000 0.914 196 L HN 0.308 nan 8.230 nan 0.000 0.439 197 G N 0.401 109.224 108.800 0.037 0.000 2.402 197 G HA2 -0.190 3.781 3.960 0.018 0.000 0.216 197 G HA3 -0.190 3.781 3.960 0.018 0.000 0.216 197 G C 1.581 176.491 174.900 0.016 0.000 1.162 197 G CA 0.482 45.599 45.100 0.028 0.000 0.777 197 G HN 0.254 nan 8.290 nan 0.000 0.539 198 I N 0.276 120.855 120.570 0.016 0.000 2.163 198 I HA -0.167 4.014 4.170 0.018 0.000 0.243 198 I C 2.915 179.036 176.117 0.006 0.000 1.085 198 I CA 0.916 62.222 61.300 0.010 0.000 1.347 198 I CB -0.154 37.853 38.000 0.013 0.000 1.044 198 I HN 0.006 nan 8.210 nan 0.000 0.408 199 R N 1.250 121.753 120.500 0.006 0.000 2.152 199 R HA -0.115 4.236 4.340 0.018 0.000 0.232 199 R C 2.059 178.361 176.300 0.003 0.000 1.117 199 R CA 1.020 57.121 56.100 0.003 0.000 0.981 199 R CB -0.425 29.875 30.300 0.001 0.000 0.870 199 R HN 0.496 nan 8.270 nan 0.000 0.451 200 K N 0.035 120.438 120.400 0.005 0.000 2.217 200 K HA 0.010 4.341 4.320 0.018 0.000 0.202 200 K C 2.046 178.646 176.600 -0.000 0.000 1.051 200 K CA 0.873 57.162 56.287 0.003 0.000 0.952 200 K CB 0.060 32.563 32.500 0.006 0.000 0.736 200 K HN 0.170 nan 8.250 nan 0.000 0.453 201 I N 0.163 120.732 120.570 -0.001 0.000 2.494 201 I HA -0.051 4.130 4.170 0.018 0.000 0.250 201 I C 0.464 176.579 176.117 -0.003 0.000 1.112 201 I CA 0.531 61.828 61.300 -0.004 0.000 1.438 201 I CB 0.371 38.368 38.000 -0.005 0.000 1.111 201 I HN 0.055 nan 8.210 nan 0.000 0.431 202 D N 0.197 120.596 120.400 -0.002 0.000 2.613 202 D HA 0.075 4.726 4.640 0.018 0.000 0.230 202 D C 0.271 176.570 176.300 -0.003 0.000 1.365 202 D CA -0.106 53.892 54.000 -0.003 0.000 0.976 202 D CB 1.530 42.328 40.800 -0.003 0.000 1.415 202 D HN -0.090 nan 8.370 nan 0.000 0.589 203 E N 1.112 121.310 120.200 -0.003 0.000 2.371 203 E HA -0.037 4.324 4.350 0.018 0.000 0.194 203 E C 1.430 178.027 176.600 -0.004 0.000 1.012 203 E CA 0.538 56.936 56.400 -0.003 0.000 0.860 203 E CB 0.483 30.181 29.700 -0.003 0.000 0.811 203 E HN 0.531 nan 8.360 nan 0.000 0.502 204 S N -0.586 115.110 115.700 -0.006 0.000 2.514 204 S HA 0.054 4.535 4.470 0.018 0.000 0.223 204 S C 1.106 175.699 174.600 -0.010 0.000 1.046 204 S CA -0.247 57.949 58.200 -0.008 0.000 0.914 204 S CB -0.057 63.138 63.200 -0.008 0.000 0.807 204 S HN 0.010 nan 8.310 nan 0.000 0.497 205 V N 3.902 123.809 119.914 -0.012 0.000 2.726 205 V HA 0.057 4.188 4.120 0.018 0.000 0.304 205 V C 0.617 176.704 176.094 -0.012 0.000 1.115 205 V CA 0.100 62.389 62.300 -0.017 0.000 1.264 205 V CB -0.186 31.627 31.823 -0.016 0.000 0.867 205 V HN 0.611 nan 8.190 nan 0.000 0.498 206 R N 5.956 126.448 120.500 -0.014 0.000 2.449 206 R HA 0.323 4.674 4.340 0.018 0.000 0.296 206 R C -0.546 175.751 176.300 -0.005 0.000 1.047 206 R CA -0.050 56.045 56.100 -0.009 0.000 1.018 206 R CB 0.214 30.508 30.300 -0.011 0.000 0.962 206 R HN 0.778 nan 8.270 nan 0.000 0.428 207 I N 6.254 126.822 120.570 -0.004 0.000 2.406 207 I HA 0.305 4.486 4.170 0.018 0.000 0.290 207 I C -0.734 175.380 176.117 -0.006 0.000 0.999 207 I CA -0.889 60.411 61.300 -0.001 0.000 1.124 207 I CB 1.856 39.855 38.000 -0.001 0.000 1.289 207 I HN 0.522 nan 8.210 nan 0.000 0.441 208 I N 5.891 126.458 120.570 -0.005 0.000 2.447 208 I HA 0.628 4.809 4.170 0.018 0.000 0.287 208 I C -0.115 175.993 176.117 -0.015 0.000 1.023 208 I CA -0.138 61.154 61.300 -0.014 0.000 1.083 208 I CB 1.947 39.938 38.000 -0.015 0.000 1.245 208 I HN 0.575 nan 8.210 nan 0.000 0.434 209 A N 4.933 127.738 122.820 -0.024 0.000 2.365 209 A HA 0.654 4.985 4.320 0.018 0.000 0.318 209 A C -0.594 176.965 177.584 -0.042 0.000 1.091 209 A CA -0.611 51.412 52.037 -0.024 0.000 0.763 209 A CB 1.336 20.324 19.000 -0.021 0.000 1.248 209 A HN 0.639 nan 8.150 nan 0.000 0.442 210 E N 1.027 121.201 120.200 -0.044 0.000 2.259 210 E HA 0.518 4.879 4.350 0.018 0.000 0.281 210 E C -0.412 176.155 176.600 -0.055 0.000 1.027 210 E CA -0.163 56.197 56.400 -0.067 0.000 0.838 210 E CB 1.384 31.038 29.700 -0.077 0.000 1.066 210 E HN 0.735 nan 8.360 nan 0.000 0.401 211 A N 4.058 126.835 122.820 -0.072 0.000 2.337 211 A HA 0.315 4.646 4.320 0.018 0.000 0.329 211 A C 0.305 177.883 177.584 -0.010 0.000 1.146 211 A CA -0.503 51.509 52.037 -0.042 0.000 0.800 211 A CB 0.936 19.892 19.000 -0.073 0.000 1.220 211 A HN 0.775 nan 8.150 nan 0.000 0.472 212 E N 0.523 120.773 120.200 0.083 0.000 2.473 212 E HA 0.076 4.437 4.350 0.018 0.000 0.204 212 E C -0.275 176.477 176.600 0.254 0.000 0.994 212 E CA 0.322 56.885 56.400 0.270 0.000 0.945 212 E CB 0.541 30.442 29.700 0.334 0.000 0.990 212 E HN 0.599 nan 8.360 nan 0.000 0.493 213 R N -0.437 120.140 120.500 0.128 0.000 2.621 213 R HA 0.216 4.567 4.340 0.018 0.000 0.292 213 R C -0.022 176.332 176.300 0.090 0.000 0.969 213 R CA -0.512 55.659 56.100 0.118 0.000 0.887 213 R CB 0.911 31.264 30.300 0.089 0.000 1.180 213 R HN -0.061 nan 8.270 nan 0.000 0.450 214 Y N 2.446 122.783 120.300 0.061 0.000 2.193 214 Y HA -0.286 4.274 4.550 0.017 0.000 0.285 214 Y C 2.028 177.946 175.900 0.030 0.000 1.166 214 Y CA 2.410 60.535 58.100 0.043 0.000 1.181 214 Y CB 0.303 38.784 38.460 0.035 0.000 0.976 214 Y HN 0.680 nan 8.280 nan 0.000 0.520 215 E N -1.174 119.154 120.200 0.213 0.000 2.338 215 E HA -0.170 4.191 4.350 0.018 0.000 0.197 215 E C 0.862 177.518 176.600 0.093 0.000 1.007 215 E CA 1.266 57.758 56.400 0.153 0.000 0.849 215 E CB -0.324 29.436 29.700 0.101 0.000 0.774 215 E HN 0.457 nan 8.360 nan 0.000 0.506 216 N N 0.653 119.387 118.700 0.058 0.000 2.299 216 N HA 0.157 4.908 4.740 0.018 0.000 0.187 216 N C 1.812 177.319 175.510 -0.004 0.000 1.099 216 N CA 0.071 53.135 53.050 0.023 0.000 0.867 216 N CB 0.088 38.585 38.487 0.016 0.000 0.974 216 N HN 0.228 nan 8.380 nan 0.000 0.477 217 I N 1.118 121.668 120.570 -0.033 0.000 2.194 217 I HA -0.255 3.926 4.170 0.018 0.000 0.246 217 I C 1.983 178.085 176.117 -0.025 0.000 1.093 217 I CA 1.276 62.532 61.300 -0.074 0.000 1.355 217 I CB 0.059 37.946 38.000 -0.188 0.000 1.046 217 I HN 0.011 nan 8.210 nan 0.000 0.413 218 E N 0.214 120.421 120.200 0.011 0.000 2.158 218 E HA -0.143 4.217 4.350 0.018 0.000 0.191 218 E C 2.206 178.808 176.600 0.003 0.000 0.982 218 E CA 0.701 57.110 56.400 0.016 0.000 0.823 218 E CB -0.163 29.559 29.700 0.035 0.000 0.766 218 E HN 0.475 nan 8.360 nan 0.000 0.468 219 Q N 0.272 120.072 119.800 0.000 0.000 2.084 219 Q HA -0.078 4.273 4.340 0.018 0.000 0.202 219 Q C 2.476 178.461 176.000 -0.024 0.000 0.978 219 Q CA 0.797 56.592 55.803 -0.013 0.000 0.844 219 Q CB -0.291 28.437 28.738 -0.016 0.000 0.898 219 Q HN 0.351 nan 8.270 nan 0.000 0.426 220 L N -0.001 121.207 121.223 -0.024 0.000 2.046 220 L HA -0.180 4.171 4.340 0.018 0.000 0.208 220 L C 2.652 179.507 176.870 -0.024 0.000 1.077 220 L CA 1.191 56.014 54.840 -0.028 0.000 0.747 220 L CB -0.463 41.578 42.059 -0.030 0.000 0.896 220 L HN 0.173 nan 8.230 nan 0.000 0.432 221 R N -0.150 120.339 120.500 -0.020 0.000 2.080 221 R HA -0.167 4.184 4.340 0.018 0.000 0.236 221 R C 2.365 178.658 176.300 -0.012 0.000 1.137 221 R CA 1.613 57.704 56.100 -0.014 0.000 0.943 221 R CB -0.407 29.888 30.300 -0.009 0.000 0.846 221 R HN 0.284 nan 8.270 nan 0.000 0.431 222 M N 0.034 119.627 119.600 -0.011 0.000 2.144 222 M HA -0.194 4.297 4.480 0.018 0.000 0.260 222 M C 2.326 178.615 176.300 -0.018 0.000 1.067 222 M CA 1.819 57.112 55.300 -0.012 0.000 1.095 222 M CB -0.246 32.347 32.600 -0.012 0.000 1.365 222 M HN 0.278 nan 8.290 nan 0.000 0.406 223 A N -0.797 122.008 122.820 -0.026 0.000 2.119 223 A HA 0.241 4.572 4.320 0.018 0.000 0.217 223 A C 1.749 179.320 177.584 -0.022 0.000 1.153 223 A CA 1.257 53.274 52.037 -0.033 0.000 0.692 223 A CB -0.544 18.427 19.000 -0.049 0.000 0.799 223 A HN 0.670 nan 8.150 nan 0.000 0.458 224 G N -2.666 106.124 108.800 -0.016 0.000 2.205 224 G HA2 0.210 4.181 3.960 0.018 0.000 0.180 224 G HA3 0.210 4.181 3.960 0.018 0.000 0.180 224 G C 0.359 175.253 174.900 -0.010 0.000 1.004 224 G CA 0.048 45.141 45.100 -0.011 0.000 0.670 224 G HN 1.453 nan 8.290 nan 0.000 0.496 225 A N 0.451 123.263 122.820 -0.013 0.000 2.498 225 A HA 0.496 4.827 4.320 0.018 0.000 0.239 225 A C 1.188 178.765 177.584 -0.012 0.000 1.068 225 A CA 0.952 52.981 52.037 -0.013 0.000 0.766 225 A CB 0.273 19.262 19.000 -0.018 0.000 1.003 225 A HN 0.224 nan 8.150 nan 0.000 0.497 226 D N -0.017 120.376 120.400 -0.011 0.000 2.249 226 D HA -0.003 4.648 4.640 0.018 0.000 0.205 226 D C 0.624 176.917 176.300 -0.013 0.000 0.962 226 D CA 1.200 55.195 54.000 -0.009 0.000 0.860 226 D CB 0.408 41.203 40.800 -0.008 0.000 0.955 226 D HN 0.709 nan 8.370 nan 0.000 0.505 227 Q N 0.400 120.189 119.800 -0.018 0.000 2.340 227 Q HA 0.392 4.743 4.340 0.018 0.000 0.276 227 Q C -1.985 173.995 176.000 -0.034 0.000 1.048 227 Q CA -0.495 55.294 55.803 -0.024 0.000 0.832 227 Q CB 2.724 31.448 28.738 -0.022 0.000 1.373 227 Q HN -0.217 nan 8.270 nan 0.000 0.409 228 V N 4.590 124.476 119.914 -0.047 0.000 2.555 228 V HA 0.558 4.689 4.120 0.018 0.000 0.302 228 V C -0.391 175.656 176.094 -0.079 0.000 1.038 228 V CA -0.592 61.670 62.300 -0.064 0.000 0.887 228 V CB 1.800 33.576 31.823 -0.078 0.000 0.991 228 V HN 0.704 nan 8.190 nan 0.000 0.434 229 I N 2.878 123.396 120.570 -0.086 0.000 2.404 229 I HA 0.444 4.625 4.170 0.018 0.000 0.293 229 I C -0.067 175.971 176.117 -0.132 0.000 0.992 229 I CA -0.078 61.161 61.300 -0.101 0.000 1.149 229 I CB 2.097 40.040 38.000 -0.095 0.000 1.315 229 I HN 0.522 nan 8.210 nan 0.000 0.446 230 S N 7.582 123.193 115.700 -0.148 0.000 2.577 230 S HA 0.288 4.769 4.470 0.018 0.000 0.294 230 S C -1.928 172.551 174.600 -0.202 0.000 1.161 230 S CA -1.060 57.040 58.200 -0.168 0.000 1.143 230 S CB 1.383 64.484 63.200 -0.165 0.000 0.991 230 S HN 0.411 nan 8.310 nan 0.000 0.475 231 P HA -0.054 nan 4.420 nan 0.000 0.218 231 P C 0.792 177.876 177.300 -0.361 0.000 1.148 231 P CA 1.113 63.931 63.100 -0.470 0.000 0.822 231 P CB 0.027 31.203 31.700 -0.873 0.000 0.784 232 F N -1.758 118.185 119.950 -0.012 0.000 2.367 232 F HA -0.053 4.482 4.527 0.015 0.000 0.298 232 F C 2.267 178.082 175.800 0.025 0.000 1.094 232 F CA 0.408 58.412 58.000 0.007 0.000 1.409 232 F CB -1.739 37.268 39.000 0.011 0.000 1.064 232 F HN -0.268 nan 8.300 nan 0.000 0.528 233 V N 0.579 120.588 119.914 0.158 0.000 2.261 233 V HA -0.297 3.834 4.120 0.018 0.000 0.246 233 V C 2.386 178.532 176.094 0.087 0.000 1.047 233 V CA 1.925 64.301 62.300 0.128 0.000 1.015 233 V CB -0.631 31.239 31.823 0.079 0.000 0.642 233 V HN 0.250 nan 8.190 nan 0.000 0.446 234 I N 0.063 120.654 120.570 0.035 0.000 2.226 234 I HA -0.244 3.937 4.170 0.018 0.000 0.245 234 I C 2.727 178.871 176.117 0.044 0.000 1.100 234 I CA 1.839 63.153 61.300 0.025 0.000 1.374 234 I CB -0.407 37.583 38.000 -0.018 0.000 1.057 234 I HN 0.358 nan 8.210 nan 0.000 0.413 235 S N 0.771 116.507 115.700 0.061 0.000 2.345 235 S HA -0.128 4.353 4.470 0.018 0.000 0.220 235 S C 2.235 176.891 174.600 0.093 0.000 1.031 235 S CA 1.586 59.838 58.200 0.087 0.000 0.996 235 S CB -0.820 62.477 63.200 0.161 0.000 0.882 235 S HN 0.507 nan 8.310 nan 0.000 0.445 236 G N 1.165 110.035 108.800 0.117 0.000 2.442 236 G HA2 -0.202 3.769 3.960 0.018 0.000 0.219 236 G HA3 -0.202 3.769 3.960 0.018 0.000 0.219 236 G C 1.657 176.597 174.900 0.068 0.000 1.141 236 G CA 0.684 45.838 45.100 0.089 0.000 0.763 236 G HN 0.567 nan 8.290 nan 0.000 0.554 237 R N -0.443 120.098 120.500 0.069 0.000 2.090 237 R HA 0.200 4.551 4.340 0.018 0.000 0.228 237 R C 2.583 178.913 176.300 0.049 0.000 1.110 237 R CA 0.508 56.642 56.100 0.056 0.000 0.973 237 R CB -0.366 29.969 30.300 0.058 0.000 0.869 237 R HN 0.304 nan 8.270 nan 0.000 0.440 238 L N 0.193 121.447 121.223 0.051 0.000 2.083 238 L HA -0.170 4.181 4.340 0.018 0.000 0.209 238 L C 2.402 179.294 176.870 0.037 0.000 1.083 238 L CA 1.264 56.132 54.840 0.046 0.000 0.752 238 L CB -0.261 41.825 42.059 0.045 0.000 0.899 238 L HN 0.254 nan 8.230 nan 0.000 0.433 239 M N -0.533 119.090 119.600 0.038 0.000 2.080 239 M HA -0.211 4.280 4.480 0.018 0.000 0.260 239 M C 2.503 178.816 176.300 0.022 0.000 1.068 239 M CA 2.301 57.618 55.300 0.028 0.000 1.109 239 M CB -0.414 32.205 32.600 0.031 0.000 1.342 239 M HN 0.352 nan 8.290 nan 0.000 0.405 240 S N -0.441 115.274 115.700 0.026 0.000 2.461 240 S HA 0.016 4.497 4.470 0.018 0.000 0.228 240 S C 1.753 176.364 174.600 0.018 0.000 1.005 240 S CA 0.410 58.622 58.200 0.020 0.000 0.942 240 S CB -0.212 63.002 63.200 0.022 0.000 0.776 240 S HN 0.349 nan 8.310 nan 0.000 0.514 241 R N 1.325 121.839 120.500 0.024 0.000 2.310 241 R HA 0.321 4.672 4.340 0.018 0.000 0.202 241 R C 0.762 177.072 176.300 0.016 0.000 0.933 241 R CA 0.358 56.473 56.100 0.025 0.000 1.054 241 R CB -0.639 29.683 30.300 0.037 0.000 0.985 241 R HN 0.469 nan 8.270 nan 0.000 0.489 242 S N 0.418 116.122 115.700 0.007 0.000 2.593 242 S HA 0.206 4.687 4.470 0.018 0.000 0.236 242 S C 1.554 176.140 174.600 -0.022 0.000 0.991 242 S CA -0.398 57.794 58.200 -0.012 0.000 0.963 242 S CB 0.300 63.495 63.200 -0.009 0.000 0.865 242 S HN 0.054 nan 8.310 nan 0.000 0.488 243 I N 2.280 122.843 120.570 -0.012 0.000 2.361 243 I HA -0.142 4.039 4.170 0.018 0.000 0.251 243 I C 1.291 177.395 176.117 -0.021 0.000 1.133 243 I CA 1.520 62.813 61.300 -0.013 0.000 1.413 243 I CB -0.611 37.386 38.000 -0.005 0.000 1.073 243 I HN 0.259 nan 8.210 nan 0.000 0.424 244 D N -0.229 120.155 120.400 -0.026 0.000 2.431 244 D HA 0.060 4.711 4.640 0.018 0.000 0.227 244 D C 0.269 176.526 176.300 -0.072 0.000 1.030 244 D CA 0.506 54.486 54.000 -0.033 0.000 0.897 244 D CB 0.678 41.471 40.800 -0.013 0.000 1.058 244 D HN 0.484 nan 8.370 nan 0.000 0.500 245 D N -2.401 117.935 120.400 -0.106 0.000 2.671 245 D HA 0.346 4.997 4.640 0.018 0.000 0.273 245 D C 0.308 176.460 176.300 -0.246 0.000 1.264 245 D CA -0.905 52.950 54.000 -0.242 0.000 0.788 245 D CB 0.811 41.380 40.800 -0.384 0.000 1.324 245 D HN -0.142 nan 8.370 nan 0.000 0.424 246 G N -0.978 107.600 108.800 -0.370 0.000 3.434 246 G HA2 0.065 4.036 3.960 0.018 0.000 0.258 246 G HA3 0.065 4.036 3.960 0.018 0.000 0.258 246 G C -0.030 174.820 174.900 -0.082 0.000 1.128 246 G CA -0.210 44.780 45.100 -0.183 0.000 0.792 246 G HN 0.352 nan 8.290 nan 0.000 0.539 247 Y N 1.296 121.619 120.300 0.038 0.000 2.181 247 Y HA -0.106 4.456 4.550 0.019 0.000 0.288 247 Y C 2.580 178.533 175.900 0.089 0.000 1.146 247 Y CA 1.024 59.155 58.100 0.052 0.000 1.164 247 Y CB -0.240 38.237 38.460 0.029 0.000 0.982 247 Y HN 0.337 nan 8.280 nan 0.000 0.515 248 E N -0.179 120.147 120.200 0.210 0.000 2.047 248 E HA -0.179 4.182 4.350 0.018 0.000 0.191 248 E C 2.489 179.217 176.600 0.212 0.000 0.987 248 E CA 1.011 57.527 56.400 0.193 0.000 0.799 248 E CB -0.361 29.410 29.700 0.118 0.000 0.752 248 E HN 0.433 nan 8.360 nan 0.000 0.449 249 A N 1.513 124.411 122.820 0.130 0.000 1.883 249 A HA -0.210 4.121 4.320 0.018 0.000 0.217 249 A C 2.216 179.860 177.584 0.100 0.000 1.186 249 A CA 1.509 53.602 52.037 0.092 0.000 0.624 249 A CB -0.551 18.477 19.000 0.047 0.000 0.822 249 A HN 0.143 nan 8.150 nan 0.000 0.444 250 M N -2.099 117.577 119.600 0.126 0.000 2.080 250 M HA -0.148 4.343 4.480 0.018 0.000 0.260 250 M C 2.078 178.466 176.300 0.147 0.000 1.068 250 M CA 2.103 57.480 55.300 0.129 0.000 1.109 250 M CB -0.379 32.331 32.600 0.184 0.000 1.342 250 M HN 0.584 nan 8.290 nan 0.000 0.405 251 F N 0.316 120.303 119.950 0.062 0.000 2.069 251 F HA -0.230 4.308 4.527 0.018 0.000 0.298 251 F C 1.995 177.809 175.800 0.024 0.000 1.113 251 F CA 1.791 59.815 58.000 0.040 0.000 1.214 251 F CB -0.651 38.373 39.000 0.039 0.000 0.978 251 F HN -0.168 nan 8.300 nan 0.000 0.474 252 V N 1.082 120.980 119.914 -0.026 0.000 2.261 252 V HA -0.355 3.776 4.120 0.018 0.000 0.246 252 V C 2.426 178.409 176.094 -0.186 0.000 1.047 252 V CA 2.380 64.590 62.300 -0.150 0.000 1.015 252 V CB -1.093 30.749 31.823 0.031 0.000 0.642 252 V HN 0.605 nan 8.190 nan 0.000 0.446 253 Q N -0.240 119.502 119.800 -0.097 0.000 2.123 253 Q HA -0.161 4.190 4.340 0.018 0.000 0.199 253 Q C 1.609 177.545 176.000 -0.106 0.000 0.966 253 Q CA 2.017 57.769 55.803 -0.085 0.000 0.845 253 Q CB -0.567 28.146 28.738 -0.042 0.000 0.907 253 Q HN 0.496 nan 8.270 nan 0.000 0.439 254 D N 0.955 121.287 120.400 -0.113 0.000 2.108 254 D HA -0.179 4.472 4.640 0.018 0.000 0.190 254 D C 2.044 178.245 176.300 -0.164 0.000 0.995 254 D CA 2.396 56.331 54.000 -0.109 0.000 0.834 254 D CB -0.389 40.361 40.800 -0.083 0.000 0.967 254 D HN 0.319 nan 8.370 nan 0.000 0.446 255 V N -0.909 118.823 119.914 -0.304 0.000 2.720 255 V HA -0.119 4.012 4.120 0.018 0.000 0.256 255 V C 2.189 178.164 176.094 -0.198 0.000 1.082 255 V CA 1.175 63.291 62.300 -0.306 0.000 1.101 255 V CB -0.769 30.716 31.823 -0.563 0.000 0.693 255 V HN 0.163 nan 8.190 nan 0.000 0.479 256 L N 0.626 121.744 121.223 -0.175 0.000 2.307 256 L HA 0.383 4.734 4.340 0.018 0.000 0.211 256 L C 1.834 178.655 176.870 -0.081 0.000 1.099 256 L CA 0.525 55.295 54.840 -0.116 0.000 0.816 256 L CB -0.453 41.542 42.059 -0.108 0.000 0.952 256 L HN 0.384 nan 8.230 nan 0.000 0.455 257 A N 0.731 123.504 122.820 -0.078 0.000 2.505 257 A HA 0.255 4.586 4.320 0.018 0.000 0.271 257 A C 1.279 178.835 177.584 -0.045 0.000 1.112 257 A CA 0.736 52.740 52.037 -0.055 0.000 0.781 257 A CB 0.017 18.988 19.000 -0.048 0.000 1.059 257 A HN 0.458 nan 8.150 nan 0.000 0.508 258 E N 2.550 122.729 120.200 -0.035 0.000 2.347 258 E HA -0.094 4.267 4.350 0.018 0.000 0.196 258 E C 0.786 177.374 176.600 -0.020 0.000 1.008 258 E CA 1.439 57.823 56.400 -0.026 0.000 0.852 258 E CB -0.559 29.128 29.700 -0.020 0.000 0.783 258 E HN 0.922 nan 8.360 nan 0.000 0.505 259 E N 0.278 120.466 120.200 -0.020 0.000 2.311 259 E HA 0.329 4.690 4.350 0.018 0.000 0.198 259 E C 0.188 176.779 176.600 -0.015 0.000 1.115 259 E CA 0.069 56.461 56.400 -0.014 0.000 1.140 259 E CB 0.464 30.157 29.700 -0.011 0.000 1.204 259 E HN 0.185 nan 8.360 nan 0.000 0.446 260 S N -0.254 115.435 115.700 -0.019 0.000 2.578 260 S HA 0.250 4.731 4.470 0.018 0.000 0.301 260 S C 1.164 175.757 174.600 -0.012 0.000 1.091 260 S CA -0.289 57.900 58.200 -0.019 0.000 1.032 260 S CB 1.459 64.640 63.200 -0.031 0.000 1.064 260 S HN 0.251 nan 8.310 nan 0.000 0.508 261 T N 2.524 117.073 114.554 -0.007 0.000 2.746 261 T HA 0.044 4.405 4.350 0.018 0.000 0.267 261 T C 0.569 175.270 174.700 0.002 0.000 1.039 261 T CA 1.228 63.328 62.100 -0.001 0.000 1.142 261 T CB -0.154 68.716 68.868 0.004 0.000 0.866 261 T HN 0.586 nan 8.240 nan 0.000 0.444 262 R N 1.063 121.564 120.500 0.002 0.000 2.538 262 R HA 0.559 4.910 4.340 0.018 0.000 0.292 262 R C -0.850 175.444 176.300 -0.011 0.000 1.008 262 R CA -0.795 55.310 56.100 0.008 0.000 0.896 262 R CB 1.966 32.282 30.300 0.027 0.000 1.187 262 R HN 0.532 nan 8.270 nan 0.000 0.440 263 R N 2.003 122.494 120.500 -0.014 0.000 2.781 263 R HA 0.453 4.804 4.340 0.018 0.000 0.269 263 R C -1.050 175.230 176.300 -0.033 0.000 1.025 263 R CA -1.006 55.068 56.100 -0.044 0.000 0.914 263 R CB 1.474 31.747 30.300 -0.046 0.000 1.236 263 R HN 0.385 nan 8.270 nan 0.000 0.465 264 M N 2.290 121.855 119.600 -0.059 0.000 2.211 264 M HA 0.379 4.870 4.480 0.018 0.000 0.356 264 M C -0.764 175.523 176.300 -0.021 0.000 1.216 264 M CA -0.508 54.771 55.300 -0.034 0.000 1.134 264 M CB 1.259 33.826 32.600 -0.056 0.000 1.564 264 M HN 0.600 nan 8.290 nan 0.000 0.463 265 V N 1.461 121.372 119.914 -0.004 0.000 3.130 265 V HA 0.677 4.808 4.120 0.018 0.000 0.310 265 V C -1.214 174.881 176.094 0.002 0.000 1.158 265 V CA -0.930 61.368 62.300 -0.003 0.000 1.029 265 V CB 2.122 33.945 31.823 0.000 0.000 1.057 265 V HN 0.892 nan 8.190 nan 0.000 0.436 266 E N 0.835 121.034 120.200 -0.001 0.000 2.187 266 E HA 0.734 5.095 4.350 0.018 0.000 0.268 266 E C -1.638 174.960 176.600 -0.004 0.000 0.896 266 E CA -0.765 55.635 56.400 -0.000 0.000 0.766 266 E CB 2.580 32.279 29.700 -0.002 0.000 1.142 266 E HN 0.600 nan 8.360 nan 0.000 0.408 267 V N 4.416 124.324 119.914 -0.009 0.000 2.525 267 V HA 0.318 4.449 4.120 0.018 0.000 0.299 267 V C -2.405 173.671 176.094 -0.029 0.000 1.034 267 V CA -1.951 60.338 62.300 -0.018 0.000 0.863 267 V CB 1.767 33.578 31.823 -0.020 0.000 0.999 267 V HN 0.565 nan 8.190 nan 0.000 0.423 268 P HA 0.362 nan 4.420 nan 0.000 0.278 268 P C -0.734 176.537 177.300 -0.049 0.000 1.238 268 P CA -0.432 62.651 63.100 -0.027 0.000 0.794 268 P CB 0.803 32.493 31.700 -0.016 0.000 0.955 269 I N 4.116 124.653 120.570 -0.054 0.000 2.308 269 I HA 0.191 4.372 4.170 0.018 0.000 0.293 269 I C -1.887 174.205 176.117 -0.042 0.000 1.078 269 I CA -2.558 58.698 61.300 -0.074 0.000 1.292 269 I CB 0.082 38.032 38.000 -0.084 0.000 1.423 269 I HN 0.171 nan 8.210 nan 0.000 0.493 270 P HA 0.129 nan 4.420 nan 0.000 0.276 270 P C -0.168 177.117 177.300 -0.024 0.000 1.244 270 P CA -0.557 62.526 63.100 -0.028 0.000 0.801 270 P CB 0.875 32.558 31.700 -0.029 0.000 1.006 271 E N 1.211 121.402 120.200 -0.016 0.000 2.558 271 E HA 0.205 4.566 4.350 0.018 0.000 0.255 271 E C 1.186 177.776 176.600 -0.017 0.000 0.968 271 E CA 1.665 58.057 56.400 -0.013 0.000 0.939 271 E CB -1.072 28.623 29.700 -0.009 0.000 0.921 271 E HN 0.772 nan 8.360 nan 0.000 0.477 272 G N 3.266 112.056 108.800 -0.017 0.000 2.149 272 G HA2 -0.272 3.699 3.960 0.018 0.000 0.235 272 G HA3 -0.272 3.699 3.960 0.018 0.000 0.235 272 G C 0.234 175.117 174.900 -0.028 0.000 1.018 272 G CA 0.323 45.412 45.100 -0.018 0.000 0.728 272 G HN 0.739 nan 8.290 nan 0.000 0.508 273 S N -0.556 115.121 115.700 -0.038 0.000 2.564 273 S HA 0.376 4.857 4.470 0.018 0.000 0.278 273 S C 1.901 176.458 174.600 -0.071 0.000 1.333 273 S CA 0.523 58.685 58.200 -0.062 0.000 1.048 273 S CB 0.618 63.769 63.200 -0.083 0.000 0.900 273 S HN 0.407 nan 8.310 nan 0.000 0.505 274 K N 3.113 123.455 120.400 -0.097 0.000 2.228 274 K HA -0.112 4.219 4.320 0.018 0.000 0.205 274 K C 1.188 177.716 176.600 -0.120 0.000 1.045 274 K CA 1.496 57.717 56.287 -0.111 0.000 0.931 274 K CB -0.262 32.141 32.500 -0.162 0.000 0.727 274 K HN 0.613 nan 8.250 nan 0.000 0.458 275 L N 0.344 121.482 121.223 -0.141 0.000 2.640 275 L HA 0.111 4.462 4.340 0.018 0.000 0.230 275 L C 0.450 177.345 176.870 0.042 0.000 1.123 275 L CA -0.252 54.540 54.840 -0.080 0.000 0.900 275 L CB 0.063 42.000 42.059 -0.202 0.000 1.146 275 L HN 0.162 nan 8.230 nan 0.000 0.484 276 E N 0.995 121.200 120.200 0.008 0.000 2.493 276 E HA 0.121 4.482 4.350 0.018 0.000 0.255 276 E C 1.098 177.725 176.600 0.044 0.000 0.999 276 E CA 0.773 57.195 56.400 0.037 0.000 0.934 276 E CB 0.328 30.032 29.700 0.007 0.000 0.940 276 E HN 0.348 nan 8.360 nan 0.000 0.473 277 G N 2.843 111.678 108.800 0.059 0.000 2.148 277 G HA2 -0.257 3.714 3.960 0.018 0.000 0.254 277 G HA3 -0.257 3.714 3.960 0.018 0.000 0.254 277 G C 0.047 174.963 174.900 0.026 0.000 0.981 277 G CA 0.188 45.300 45.100 0.021 0.000 0.670 277 G HN 0.475 nan 8.290 nan 0.000 0.528 278 V N 1.035 121.002 119.914 0.088 0.000 2.439 278 V HA 0.609 4.740 4.120 0.018 0.000 0.282 278 V C 1.216 177.316 176.094 0.010 0.000 1.039 278 V CA -0.100 62.250 62.300 0.084 0.000 0.913 278 V CB 1.630 33.535 31.823 0.136 0.000 0.983 278 V HN 0.377 nan 8.190 nan 0.000 0.460 279 S N 2.907 118.576 115.700 -0.051 0.000 2.558 279 S HA 0.041 4.522 4.470 0.018 0.000 0.287 279 S C 1.405 175.898 174.600 -0.178 0.000 1.321 279 S CA -0.393 57.728 58.200 -0.131 0.000 1.048 279 S CB 1.110 64.278 63.200 -0.053 0.000 0.844 279 S HN 0.532 nan 8.310 nan 0.000 0.512 280 V N 4.630 124.348 119.914 -0.326 0.000 2.278 280 V HA -0.229 3.902 4.120 0.018 0.000 0.251 280 V C 2.181 178.282 176.094 0.013 0.000 1.062 280 V CA 2.124 64.314 62.300 -0.184 0.000 1.038 280 V CB -0.725 31.012 31.823 -0.144 0.000 0.646 280 V HN 0.770 nan 8.190 nan 0.000 0.447 281 L N 0.270 121.494 121.223 0.001 0.000 1.970 281 L HA -0.196 4.155 4.340 0.018 0.000 0.212 281 L C 2.215 179.126 176.870 0.069 0.000 1.071 281 L CA 2.289 57.151 54.840 0.036 0.000 0.751 281 L CB -0.931 41.139 42.059 0.018 0.000 0.889 281 L HN 0.334 nan 8.230 nan 0.000 0.432 282 D N -0.350 120.088 120.400 0.064 0.000 2.104 282 D HA -0.198 4.453 4.640 0.018 0.000 0.194 282 D C 2.193 178.589 176.300 0.160 0.000 0.994 282 D CA 1.554 55.609 54.000 0.090 0.000 0.830 282 D CB -0.385 40.456 40.800 0.069 0.000 0.959 282 D HN 0.482 nan 8.370 nan 0.000 0.452 283 A N 0.668 123.615 122.820 0.212 0.000 1.892 283 A HA -0.231 4.100 4.320 0.018 0.000 0.218 283 A C 0.939 178.769 177.584 0.409 0.000 1.188 283 A CA 1.867 54.123 52.037 0.364 0.000 0.631 283 A CB -0.464 18.848 19.000 0.520 0.000 0.822 283 A HN 0.229 nan 8.150 nan 0.000 0.447 284 D N -2.217 118.346 120.400 0.271 0.000 2.699 284 D HA -0.145 4.506 4.640 0.018 0.000 0.239 284 D C 0.495 176.884 176.300 0.148 0.000 1.136 284 D CA 0.847 54.953 54.000 0.177 0.000 0.668 284 D CB -1.552 39.319 40.800 0.119 0.000 1.060 284 D HN 0.501 nan 8.370 nan 0.000 0.429 285 I N -0.582 120.127 120.570 0.232 0.000 2.252 285 I HA -0.263 3.918 4.170 0.018 0.000 0.245 285 I C 2.243 178.419 176.117 0.099 0.000 1.102 285 I CA 0.951 62.360 61.300 0.181 0.000 1.385 285 I CB -0.274 37.895 38.000 0.282 0.000 1.064 285 I HN 0.300 nan 8.210 nan 0.000 0.414 286 H N 1.616 120.709 119.070 0.038 0.000 2.251 286 H HA -0.225 4.342 4.556 0.018 0.000 0.294 286 H C 1.738 177.054 175.328 -0.021 0.000 1.078 286 H CA 2.349 58.404 56.048 0.012 0.000 1.246 286 H CB -0.235 29.540 29.762 0.022 0.000 1.358 286 H HN 0.252 nan 8.280 nan 0.000 0.488 287 D N -0.680 119.681 120.400 -0.065 0.000 2.144 287 D HA -0.101 4.550 4.640 0.018 0.000 0.200 287 D C 2.495 178.701 176.300 -0.156 0.000 0.978 287 D CA 1.038 54.951 54.000 -0.145 0.000 0.833 287 D CB -0.425 40.338 40.800 -0.062 0.000 0.961 287 D HN 0.263 nan 8.370 nan 0.000 0.470 288 V N 0.761 120.571 119.914 -0.173 0.000 2.358 288 V HA -0.171 3.960 4.120 0.018 0.000 0.246 288 V C 2.452 178.379 176.094 -0.279 0.000 1.047 288 V CA 2.260 64.388 62.300 -0.287 0.000 1.035 288 V CB -0.542 30.941 31.823 -0.567 0.000 0.658 288 V HN 0.428 nan 8.190 nan 0.000 0.452 289 T N -4.619 109.798 114.554 -0.227 0.000 2.978 289 T HA 0.382 4.743 4.350 0.018 0.000 0.248 289 T C 1.584 176.222 174.700 -0.103 0.000 1.018 289 T CA 1.098 63.109 62.100 -0.149 0.000 1.026 289 T CB 1.046 69.860 68.868 -0.090 0.000 1.032 289 T HN 0.882 nan 8.240 nan 0.000 0.485 290 G N 1.018 109.736 108.800 -0.137 0.000 2.195 290 G HA2 -0.222 3.749 3.960 0.018 0.000 0.246 290 G HA3 -0.222 3.749 3.960 0.018 0.000 0.246 290 G C 0.068 174.978 174.900 0.016 0.000 0.984 290 G CA -0.045 44.960 45.100 -0.159 0.000 0.633 290 G HN 0.731 nan 8.290 nan 0.000 0.525 291 V N 3.089 123.057 119.914 0.089 0.000 2.488 291 V HA 0.393 4.524 4.120 0.018 0.000 0.277 291 V C 1.202 177.465 176.094 0.282 0.000 1.046 291 V CA -0.432 61.956 62.300 0.147 0.000 0.986 291 V CB 1.258 33.135 31.823 0.091 0.000 0.989 291 V HN 0.325 nan 8.190 nan 0.000 0.475 292 I N 5.677 126.379 120.570 0.220 0.000 2.471 292 I HA 0.211 4.392 4.170 0.018 0.000 0.286 292 I C -0.205 175.940 176.117 0.046 0.000 1.079 292 I CA -0.344 60.985 61.300 0.048 0.000 1.398 292 I CB 0.698 38.679 38.000 -0.030 0.000 1.403 292 I HN 0.329 nan 8.210 nan 0.000 0.530 293 I N 7.188 127.774 120.570 0.028 0.000 2.312 293 I HA 0.101 4.282 4.170 0.018 0.000 0.291 293 I C 1.232 177.358 176.117 0.015 0.000 1.031 293 I CA -0.171 61.159 61.300 0.050 0.000 1.293 293 I CB 0.865 38.924 38.000 0.099 0.000 1.403 293 I HN 0.624 nan 8.210 nan 0.000 0.484 294 I N 2.691 123.276 120.570 0.026 0.000 2.585 294 I HA 0.415 4.596 4.170 0.018 0.000 0.254 294 I C 0.841 176.959 176.117 0.001 0.000 1.129 294 I CA 0.382 61.693 61.300 0.017 0.000 1.455 294 I CB 0.192 38.226 38.000 0.057 0.000 1.111 294 I HN 0.511 nan 8.210 nan 0.000 0.433 295 G N 0.503 109.307 108.800 0.006 0.000 2.623 295 G HA2 0.562 4.533 3.960 0.018 0.000 0.290 295 G HA3 0.562 4.533 3.960 0.018 0.000 0.290 295 G C -1.798 173.099 174.900 -0.004 0.000 1.437 295 G CA -0.368 44.721 45.100 -0.018 0.000 0.798 295 G HN -0.102 nan 8.290 nan 0.000 0.488 296 V N 0.232 120.120 119.914 -0.043 0.000 2.483 296 V HA 0.727 4.858 4.120 0.018 0.000 0.297 296 V C 0.650 176.757 176.094 0.021 0.000 1.027 296 V CA -0.240 62.065 62.300 0.008 0.000 0.855 296 V CB 1.570 33.392 31.823 -0.002 0.000 0.995 296 V HN 1.151 nan 8.190 nan 0.000 0.424 297 G N 3.855 112.686 108.800 0.051 0.000 2.322 297 G HA2 0.654 4.625 3.960 0.018 0.000 0.309 297 G HA3 0.654 4.625 3.960 0.018 0.000 0.309 297 G C -0.450 174.498 174.900 0.081 0.000 1.121 297 G CA -0.531 44.600 45.100 0.052 0.000 0.886 297 G HN 0.711 nan 8.290 nan 0.000 0.447 298 R N 2.806 123.358 120.500 0.087 0.000 2.531 298 R HA 0.541 4.892 4.340 0.018 0.000 0.293 298 R C 0.727 177.069 176.300 0.069 0.000 1.124 298 R CA 0.425 56.584 56.100 0.099 0.000 0.945 298 R CB 0.646 31.042 30.300 0.160 0.000 1.195 298 R HN 1.412 nan 8.270 nan 0.000 0.433 299 G N 3.740 112.570 108.800 0.050 0.000 2.547 299 G HA2 -0.400 3.571 3.960 0.018 0.000 0.271 299 G HA3 -0.400 3.571 3.960 0.018 0.000 0.271 299 G C 0.033 174.952 174.900 0.031 0.000 1.209 299 G CA 0.496 45.618 45.100 0.036 0.000 0.959 299 G HN 0.851 nan 8.290 nan 0.000 0.563 300 D N 1.395 121.812 120.400 0.027 0.000 2.344 300 D HA 0.276 4.927 4.640 0.018 0.000 0.242 300 D C 0.582 176.897 176.300 0.025 0.000 1.159 300 D CA 0.888 54.902 54.000 0.023 0.000 0.859 300 D CB 0.144 40.955 40.800 0.018 0.000 0.925 300 D HN 0.679 nan 8.370 nan 0.000 0.510 301 E N -0.466 119.753 120.200 0.033 0.000 2.272 301 E HA 0.421 4.782 4.350 0.018 0.000 0.269 301 E C -1.612 175.007 176.600 0.032 0.000 0.877 301 E CA -1.148 55.271 56.400 0.033 0.000 0.755 301 E CB 2.061 31.786 29.700 0.042 0.000 1.192 301 E HN 0.023 nan 8.360 nan 0.000 0.422 302 L N 4.673 125.908 121.223 0.019 0.000 2.272 302 L HA 0.385 4.736 4.340 0.018 0.000 0.289 302 L C -1.324 175.541 176.870 -0.009 0.000 1.032 302 L CA -0.524 54.321 54.840 0.008 0.000 0.810 302 L CB 0.890 42.954 42.059 0.008 0.000 1.205 302 L HN 0.452 nan 8.230 nan 0.000 0.422 303 I N 7.042 127.587 120.570 -0.041 0.000 2.287 303 I HA 0.267 4.448 4.170 0.018 0.000 0.290 303 I C 0.260 176.309 176.117 -0.112 0.000 1.069 303 I CA -0.373 60.867 61.300 -0.100 0.000 1.237 303 I CB 0.265 38.115 38.000 -0.250 0.000 1.418 303 I HN 0.510 nan 8.210 nan 0.000 0.481 304 I N 5.600 126.128 120.570 -0.071 0.000 2.441 304 I HA 0.073 4.254 4.170 0.018 0.000 0.287 304 I C 0.481 176.553 176.117 -0.075 0.000 1.049 304 I CA -0.002 61.264 61.300 -0.056 0.000 1.381 304 I CB 0.348 38.331 38.000 -0.029 0.000 1.409 304 I HN 0.568 nan 8.210 nan 0.000 0.523 305 D N 6.477 126.833 120.400 -0.073 0.000 2.927 305 D HA -0.116 4.535 4.640 0.018 0.000 0.236 305 D C -2.166 174.069 176.300 -0.109 0.000 1.163 305 D CA -0.163 53.791 54.000 -0.076 0.000 0.801 305 D CB -0.154 40.611 40.800 -0.059 0.000 0.975 305 D HN 0.163 nan 8.370 nan 0.000 0.413 306 P HA 0.151 nan 4.420 nan 0.000 0.265 306 P C -2.187 175.029 177.300 -0.141 0.000 1.193 306 P CA -0.775 62.148 63.100 -0.294 0.000 0.765 306 P CB 0.116 31.493 31.700 -0.538 0.000 0.823 307 P HA 0.001 nan 4.420 nan 0.000 0.271 307 P C 1.113 178.413 177.300 -0.001 0.000 1.238 307 P CA 0.029 63.123 63.100 -0.010 0.000 0.794 307 P CB 0.394 32.110 31.700 0.026 0.000 0.959 308 R N 0.763 121.261 120.500 -0.003 0.000 2.189 308 R HA -0.082 4.269 4.340 0.018 0.000 0.218 308 R C 1.370 177.663 176.300 -0.012 0.000 1.074 308 R CA 1.987 58.082 56.100 -0.008 0.000 0.991 308 R CB -1.877 28.422 30.300 -0.002 0.000 0.883 308 R HN 0.555 nan 8.270 nan 0.000 0.457 309 D N -1.463 118.939 120.400 0.002 0.000 2.349 309 D HA 0.038 4.689 4.640 0.018 0.000 0.224 309 D C -0.105 176.185 176.300 -0.017 0.000 1.029 309 D CA 0.058 54.052 54.000 -0.010 0.000 0.879 309 D CB -0.300 40.497 40.800 -0.005 0.000 0.906 309 D HN 0.627 nan 8.370 nan 0.000 0.528 310 Y N 1.182 121.397 120.300 -0.141 0.000 2.377 310 Y HA 0.212 4.773 4.550 0.019 0.000 0.330 310 Y C 0.096 175.829 175.900 -0.278 0.000 1.108 310 Y CA -0.318 57.674 58.100 -0.179 0.000 1.308 310 Y CB 0.831 39.181 38.460 -0.184 0.000 1.216 310 Y HN -0.271 nan 8.280 nan 0.000 0.518 311 S N 7.016 122.353 115.700 -0.605 0.000 2.448 311 S HA 0.391 4.872 4.470 0.018 0.000 0.320 311 S C -1.017 173.373 174.600 -0.349 0.000 1.071 311 S CA -0.727 57.235 58.200 -0.396 0.000 1.113 311 S CB -0.330 62.715 63.200 -0.257 0.000 0.972 311 S HN 0.485 nan 8.310 nan 0.000 0.465 312 F N 3.458 123.391 119.950 -0.030 0.000 2.612 312 F HA 0.329 4.867 4.527 0.018 0.000 0.389 312 F C 1.329 177.109 175.800 -0.033 0.000 1.055 312 F CA 0.173 58.193 58.000 0.033 0.000 1.232 312 F CB 0.072 39.104 39.000 0.053 0.000 1.044 312 F HN 0.657 nan 8.300 nan 0.000 0.560 313 R N 2.167 122.779 120.500 0.187 0.000 2.832 313 R HA 0.875 5.226 4.340 0.018 0.000 0.271 313 R C -0.394 175.954 176.300 0.080 0.000 0.996 313 R CA -0.653 55.497 56.100 0.083 0.000 0.977 313 R CB 0.493 30.809 30.300 0.027 0.000 1.168 313 R HN 1.017 nan 8.270 nan 0.000 0.482 314 A N -0.146 122.697 122.820 0.038 0.000 2.520 314 A HA 0.487 4.818 4.320 0.018 0.000 0.235 314 A C 1.753 179.351 177.584 0.023 0.000 1.065 314 A CA 1.149 53.196 52.037 0.018 0.000 0.764 314 A CB -0.447 18.556 19.000 0.005 0.000 1.002 314 A HN 2.614 nan 8.150 nan 0.000 0.502 315 G N 1.495 110.303 108.800 0.014 0.000 2.320 315 G HA2 -0.227 3.744 3.960 0.018 0.000 0.242 315 G HA3 -0.227 3.744 3.960 0.018 0.000 0.242 315 G C 0.091 175.012 174.900 0.034 0.000 1.033 315 G CA 0.433 45.545 45.100 0.020 0.000 0.620 315 G HN 0.883 nan 8.290 nan 0.000 0.517 316 D N 1.132 121.567 120.400 0.059 0.000 2.449 316 D HA 0.367 5.018 4.640 0.018 0.000 0.236 316 D C 0.853 177.181 176.300 0.047 0.000 1.149 316 D CA 0.319 54.374 54.000 0.092 0.000 0.878 316 D CB 0.540 41.449 40.800 0.181 0.000 1.198 316 D HN 0.216 nan 8.370 nan 0.000 0.446 317 I N 3.104 123.705 120.570 0.051 0.000 2.339 317 I HA 0.190 4.371 4.170 0.018 0.000 0.290 317 I C 0.105 176.239 176.117 0.028 0.000 0.994 317 I CA -0.633 60.681 61.300 0.024 0.000 1.191 317 I CB 1.089 39.101 38.000 0.020 0.000 1.343 317 I HN 0.126 nan 8.210 nan 0.000 0.458 318 I N 7.041 127.612 120.570 0.001 0.000 2.371 318 I HA 0.179 4.360 4.170 0.018 0.000 0.290 318 I C -0.026 176.100 176.117 0.015 0.000 1.028 318 I CA -0.637 60.668 61.300 0.009 0.000 1.345 318 I CB 1.210 39.186 38.000 -0.040 0.000 1.407 318 I HN 0.247 nan 8.210 nan 0.000 0.501 319 L N 6.607 127.846 121.223 0.027 0.000 2.262 319 L HA 0.615 4.966 4.340 0.018 0.000 0.288 319 L C 0.545 177.437 176.870 0.036 0.000 1.035 319 L CA 0.164 55.020 54.840 0.026 0.000 0.820 319 L CB 1.299 43.373 42.059 0.026 0.000 1.204 319 L HN 0.694 nan 8.230 nan 0.000 0.424 320 G N 3.566 112.387 108.800 0.036 0.000 2.569 320 G HA2 0.810 4.781 3.960 0.018 0.000 0.300 320 G HA3 0.810 4.781 3.960 0.018 0.000 0.300 320 G C -1.162 173.767 174.900 0.048 0.000 1.269 320 G CA -0.490 44.640 45.100 0.050 0.000 0.959 320 G HN 0.353 nan 8.290 nan 0.000 0.478 321 I N 0.295 120.904 120.570 0.065 0.000 2.509 321 I HA 0.759 4.940 4.170 0.018 0.000 0.293 321 I C 0.470 176.628 176.117 0.069 0.000 1.020 321 I CA -0.426 60.912 61.300 0.062 0.000 1.088 321 I CB 2.331 40.389 38.000 0.096 0.000 1.267 321 I HN 0.825 nan 8.210 nan 0.000 0.430 322 G N 4.274 113.103 108.800 0.048 0.000 2.466 322 G HA2 0.304 4.275 3.960 0.018 0.000 0.291 322 G HA3 0.304 4.275 3.960 0.018 0.000 0.291 322 G C -1.675 173.240 174.900 0.024 0.000 1.460 322 G CA -0.939 44.188 45.100 0.044 0.000 0.791 322 G HN 0.413 nan 8.290 nan 0.000 0.505 323 K N 0.793 121.204 120.400 0.018 0.000 2.258 323 K HA 0.221 4.552 4.320 0.018 0.000 0.264 323 K C -1.600 175.003 176.600 0.005 0.000 1.007 323 K CA -1.265 55.028 56.287 0.009 0.000 0.941 323 K CB 1.417 33.920 32.500 0.005 0.000 0.966 323 K HN 0.057 nan 8.250 nan 0.000 0.480 324 P HA -0.244 nan 4.420 nan 0.000 0.216 324 P C 1.303 178.603 177.300 0.001 0.000 1.153 324 P CA 1.848 64.949 63.100 0.001 0.000 0.858 324 P CB 0.163 31.863 31.700 -0.001 0.000 0.789 325 E N 0.487 120.687 120.200 -0.002 0.000 2.110 325 E HA -0.260 4.101 4.350 0.018 0.000 0.193 325 E C 1.844 178.440 176.600 -0.006 0.000 0.988 325 E CA 1.593 57.991 56.400 -0.004 0.000 0.804 325 E CB -1.499 28.196 29.700 -0.007 0.000 0.745 325 E HN 0.474 nan 8.360 nan 0.000 0.458 326 E N -0.168 120.029 120.200 -0.005 0.000 2.072 326 E HA -0.088 4.273 4.350 0.018 0.000 0.191 326 E C 2.219 178.822 176.600 0.005 0.000 0.985 326 E CA 0.983 57.379 56.400 -0.006 0.000 0.801 326 E CB -0.111 29.588 29.700 -0.002 0.000 0.750 326 E HN 0.480 nan 8.360 nan 0.000 0.452 327 I N 1.348 121.924 120.570 0.010 0.000 2.286 327 I HA -0.217 3.964 4.170 0.018 0.000 0.248 327 I C 2.100 178.225 176.117 0.014 0.000 1.115 327 I CA 1.347 62.655 61.300 0.014 0.000 1.392 327 I CB -0.991 37.015 38.000 0.010 0.000 1.065 327 I HN 0.058 nan 8.210 nan 0.000 0.418 328 E N 1.012 121.218 120.200 0.009 0.000 2.058 328 E HA -0.168 4.193 4.350 0.018 0.000 0.194 328 E C 2.384 178.994 176.600 0.017 0.000 0.997 328 E CA 1.162 57.568 56.400 0.010 0.000 0.801 328 E CB -0.181 29.522 29.700 0.005 0.000 0.746 328 E HN 0.353 nan 8.360 nan 0.000 0.450 329 R N -0.206 120.301 120.500 0.011 0.000 2.096 329 R HA -0.138 4.213 4.340 0.018 0.000 0.235 329 R C 2.359 178.691 176.300 0.052 0.000 1.127 329 R CA 1.104 57.212 56.100 0.014 0.000 0.968 329 R CB -0.537 29.750 30.300 -0.022 0.000 0.861 329 R HN 0.171 nan 8.270 nan 0.000 0.440 330 L N 1.810 123.063 121.223 0.050 0.000 2.017 330 L HA -0.162 4.189 4.340 0.018 0.000 0.208 330 L C 1.873 178.792 176.870 0.082 0.000 1.073 330 L CA 1.839 56.735 54.840 0.093 0.000 0.745 330 L CB -0.343 41.755 42.059 0.064 0.000 0.894 330 L HN -0.039 nan 8.230 nan 0.000 0.432 331 K N -0.266 120.159 120.400 0.041 0.000 2.089 331 K HA -0.232 4.099 4.320 0.018 0.000 0.210 331 K C 1.926 178.545 176.600 0.032 0.000 1.048 331 K CA 2.206 58.507 56.287 0.023 0.000 0.926 331 K CB -0.492 32.016 32.500 0.013 0.000 0.714 331 K HN 0.582 nan 8.250 nan 0.000 0.448 332 N N -0.302 118.429 118.700 0.052 0.000 2.106 332 N HA -0.184 4.566 4.740 0.018 0.000 0.188 332 N C 1.822 177.397 175.510 0.108 0.000 1.029 332 N CA 0.816 53.904 53.050 0.064 0.000 0.848 332 N CB -0.217 38.307 38.487 0.062 0.000 1.007 332 N HN 0.139 nan 8.380 nan 0.000 0.423 333 Y N 2.186 122.475 120.300 -0.019 0.000 2.298 333 Y HA -0.141 4.420 4.550 0.018 0.000 0.287 333 Y C 1.765 177.645 175.900 -0.033 0.000 1.164 333 Y CA 1.050 59.139 58.100 -0.019 0.000 1.229 333 Y CB -0.100 38.352 38.460 -0.014 0.000 0.977 333 Y HN 0.160 nan 8.280 nan 0.000 0.538 334 I N -2.637 117.900 120.570 -0.055 0.000 4.082 334 I HA 0.286 4.467 4.170 0.018 0.000 0.337 334 I C 0.787 176.848 176.117 -0.094 0.000 1.352 334 I CA -0.173 61.039 61.300 -0.147 0.000 1.097 334 I CB -0.592 37.317 38.000 -0.152 0.000 1.048 334 I HN -0.042 nan 8.210 nan 0.000 0.393 335 S N 1.848 117.519 115.700 -0.048 0.000 2.573 335 S HA 0.616 5.097 4.470 0.018 0.000 0.277 335 S C 0.563 175.137 174.600 -0.042 0.000 1.346 335 S CA -0.321 57.859 58.200 -0.034 0.000 1.034 335 S CB 0.616 63.809 63.200 -0.013 0.000 0.879 335 S HN 0.548 nan 8.310 nan 0.000 0.528 336 A N 1.645 124.446 122.820 -0.032 0.000 2.371 336 A HA 0.550 4.881 4.320 0.018 0.000 0.257 336 A C 0.129 177.700 177.584 -0.021 0.000 1.089 336 A CA -0.989 51.030 52.037 -0.030 0.000 0.794 336 A CB -0.312 18.674 19.000 -0.023 0.000 1.029 336 A HN 1.000 nan 8.150 nan 0.000 0.488 337 L N 1.805 123.016 121.223 -0.020 0.000 2.282 337 L HA 0.651 5.002 4.340 0.018 0.000 0.287 337 L C -0.191 176.673 176.870 -0.009 0.000 1.075 337 L CA -0.511 54.322 54.840 -0.012 0.000 0.839 337 L CB 0.356 42.408 42.059 -0.011 0.000 1.219 337 L HN 0.580 nan 8.230 nan 0.000 0.434 338 V N 1.841 121.751 119.914 -0.007 0.000 2.969 338 V HA 0.768 4.899 4.120 0.018 0.000 0.304 338 V C -2.097 173.995 176.094 -0.003 0.000 1.192 338 V CA -1.029 61.268 62.300 -0.005 0.000 0.962 338 V CB 1.260 33.080 31.823 -0.006 0.000 1.045 338 V HN 0.744 nan 8.190 nan 0.000 0.428 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 339 P CB 0.000 31.700 31.700 -0.000 0.000 0.726