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 2aef_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 LAXXXTRRMV 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 0.000 176.409 176.300 0.182 0.000 0.893 116 R CA 0.000 56.154 56.100 0.090 0.000 0.921 116 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 117 H N -1.139 117.988 119.070 0.094 0.000 3.016 117 H HA 0.726 5.294 4.556 0.019 0.000 0.362 117 H C -1.441 173.967 175.328 0.132 0.000 1.233 117 H CA -1.004 55.133 56.048 0.147 0.000 1.124 117 H CB 1.671 31.605 29.762 0.288 0.000 1.850 117 H HN 0.176 nan 8.280 nan 0.000 0.549 118 V N 1.978 122.020 119.914 0.214 0.000 2.555 118 V HA 0.473 4.605 4.120 0.020 0.000 0.302 118 V C -0.508 175.736 176.094 0.250 0.000 1.038 118 V CA -0.860 61.523 62.300 0.138 0.000 0.887 118 V CB 1.849 33.723 31.823 0.084 0.000 0.991 118 V HN 0.692 nan 8.190 nan 0.000 0.434 119 V N 5.582 125.612 119.914 0.193 0.000 2.513 119 V HA 0.550 4.682 4.120 0.020 0.000 0.299 119 V C -0.316 175.868 176.094 0.149 0.000 1.035 119 V CA -0.479 61.952 62.300 0.218 0.000 0.889 119 V CB 1.882 33.810 31.823 0.176 0.000 0.988 119 V HN 0.660 nan 8.190 nan 0.000 0.440 120 I N 3.377 124.049 120.570 0.170 0.000 2.406 120 I HA 0.403 4.585 4.170 0.020 0.000 0.290 120 I C -0.627 175.584 176.117 0.157 0.000 0.999 120 I CA -0.219 61.174 61.300 0.155 0.000 1.124 120 I CB 1.678 39.800 38.000 0.203 0.000 1.289 120 I HN 0.538 nan 8.210 nan 0.000 0.441 121 C N 5.609 124.981 119.300 0.120 0.000 2.264 121 C HA 0.834 5.305 4.460 0.020 0.000 0.324 121 C C 0.748 175.816 174.990 0.131 0.000 1.267 121 C CA -0.270 58.813 59.018 0.109 0.000 1.618 121 C CB -0.364 27.418 27.740 0.070 0.000 2.278 121 C HN 1.091 nan 8.230 nan 0.000 0.499 122 G N 2.914 111.821 108.800 0.178 0.000 2.661 122 G HA2 -0.009 3.963 3.960 0.020 0.000 0.685 122 G HA3 -0.009 3.963 3.960 0.020 0.000 0.685 122 G C -1.171 173.946 174.900 0.361 0.000 1.298 122 G CA -0.412 44.818 45.100 0.216 0.000 0.855 122 G HN 0.942 nan 8.290 nan 0.000 0.560 123 W N 1.344 122.695 121.300 0.084 0.000 3.211 123 W HA 0.608 5.276 4.660 0.013 0.000 0.335 123 W C 0.090 176.642 176.519 0.055 0.000 1.113 123 W CA 0.078 57.470 57.345 0.078 0.000 1.235 123 W CB 1.969 31.492 29.460 0.104 0.000 1.365 123 W HN 1.644 nan 8.180 nan 0.000 0.476 124 S N 2.432 117.778 115.700 -0.589 0.000 2.727 124 S HA 0.291 4.773 4.470 0.020 0.000 0.278 124 S C 0.311 174.568 174.600 -0.572 0.000 1.186 124 S CA -0.627 57.330 58.200 -0.404 0.000 0.836 124 S CB 2.194 65.274 63.200 -0.200 0.000 1.186 124 S HN 0.475 nan 8.310 nan 0.000 0.499 125 E N 1.186 121.205 120.200 -0.301 0.000 2.153 125 E HA -0.059 4.303 4.350 0.020 0.000 0.194 125 E C 1.913 178.351 176.600 -0.270 0.000 0.988 125 E CA 1.487 57.740 56.400 -0.245 0.000 0.811 125 E CB -0.463 29.168 29.700 -0.115 0.000 0.746 125 E HN 0.561 nan 8.360 nan 0.000 0.466 126 S N 0.330 115.876 115.700 -0.257 0.000 2.345 126 S HA -0.125 4.357 4.470 0.020 0.000 0.220 126 S C 2.228 176.666 174.600 -0.270 0.000 1.031 126 S CA 1.847 59.914 58.200 -0.221 0.000 0.996 126 S CB -0.433 62.655 63.200 -0.187 0.000 0.882 126 S HN 0.536 nan 8.310 nan 0.000 0.445 127 T N 1.273 115.595 114.554 -0.387 0.000 2.915 127 T HA 0.063 4.425 4.350 0.020 0.000 0.269 127 T C 1.778 176.144 174.700 -0.556 0.000 1.071 127 T CA 0.811 62.668 62.100 -0.404 0.000 1.132 127 T CB -0.607 68.044 68.868 -0.362 0.000 0.878 127 T HN 0.301 nan 8.240 nan 0.000 0.479 128 L N 0.705 121.431 121.223 -0.829 0.000 1.989 128 L HA -0.115 4.237 4.340 0.020 0.000 0.211 128 L C 2.829 179.601 176.870 -0.163 0.000 1.071 128 L CA 2.362 56.900 54.840 -0.503 0.000 0.749 128 L CB -0.440 41.400 42.059 -0.365 0.000 0.890 128 L HN 0.268 nan 8.230 nan 0.000 0.431 129 E N -0.367 119.733 120.200 -0.168 0.000 2.077 129 E HA -0.264 4.098 4.350 0.020 0.000 0.193 129 E C 2.217 178.778 176.600 -0.065 0.000 0.989 129 E CA 1.732 58.078 56.400 -0.089 0.000 0.800 129 E CB -0.806 28.839 29.700 -0.092 0.000 0.746 129 E HN 0.629 nan 8.360 nan 0.000 0.452 130 C N -0.054 119.195 119.300 -0.085 0.000 2.401 130 C HA -0.096 4.376 4.460 0.020 0.000 0.276 130 C C 2.588 177.576 174.990 -0.003 0.000 1.233 130 C CA 0.959 59.949 59.018 -0.046 0.000 1.753 130 C CB -1.290 26.421 27.740 -0.049 0.000 2.029 130 C HN 0.563 nan 8.230 nan 0.000 0.478 131 L N 0.231 121.470 121.223 0.026 0.000 2.042 131 L HA -0.156 4.196 4.340 0.020 0.000 0.210 131 L C 2.985 179.887 176.870 0.052 0.000 1.076 131 L CA 1.739 56.629 54.840 0.082 0.000 0.749 131 L CB -0.611 41.567 42.059 0.197 0.000 0.893 131 L HN 0.400 nan 8.230 nan 0.000 0.432 132 R N -0.422 120.100 120.500 0.035 0.000 2.159 132 R HA -0.157 4.195 4.340 0.020 0.000 0.237 132 R C 1.872 178.177 176.300 0.009 0.000 1.131 132 R CA 0.997 57.111 56.100 0.022 0.000 0.982 132 R CB -0.146 30.160 30.300 0.010 0.000 0.868 132 R HN 0.428 nan 8.270 nan 0.000 0.453 133 E N 0.308 120.509 120.200 0.003 0.000 2.318 133 E HA 0.003 4.365 4.350 0.020 0.000 0.193 133 E C 1.456 178.057 176.600 0.002 0.000 0.998 133 E CA 0.555 56.953 56.400 -0.004 0.000 0.859 133 E CB 0.305 29.996 29.700 -0.015 0.000 0.812 133 E HN 0.348 nan 8.360 nan 0.000 0.492 134 L N 1.143 122.372 121.223 0.011 0.000 2.685 134 L HA 0.154 4.505 4.340 0.020 0.000 0.233 134 L C 1.162 178.039 176.870 0.012 0.000 1.173 134 L CA -0.323 54.525 54.840 0.013 0.000 0.961 134 L CB -0.486 41.586 42.059 0.023 0.000 1.217 134 L HN -0.071 nan 8.230 nan 0.000 0.478 135 R N 0.653 121.159 120.500 0.011 0.000 2.585 135 R HA 0.373 4.725 4.340 0.020 0.000 0.275 135 R C 1.332 177.633 176.300 0.003 0.000 1.018 135 R CA 0.720 56.824 56.100 0.006 0.000 1.072 135 R CB -0.724 29.579 30.300 0.007 0.000 0.953 135 R HN 0.498 nan 8.270 nan 0.000 0.419 136 G N 0.071 108.870 108.800 -0.002 0.000 2.358 136 G HA2 -0.248 3.724 3.960 0.020 0.000 0.224 136 G HA3 -0.248 3.724 3.960 0.020 0.000 0.224 136 G C 0.893 175.794 174.900 0.001 0.000 1.073 136 G CA 0.867 45.967 45.100 -0.000 0.000 0.635 136 G HN 1.803 nan 8.290 nan 0.000 0.509 137 S N 0.771 116.473 115.700 0.005 0.000 2.601 137 S HA 0.484 4.966 4.470 0.020 0.000 0.271 137 S C 0.201 174.801 174.600 0.001 0.000 1.305 137 S CA 0.492 58.700 58.200 0.014 0.000 1.022 137 S CB 1.310 64.523 63.200 0.021 0.000 0.940 137 S HN 0.518 nan 8.310 nan 0.000 0.525 138 E N 2.551 122.763 120.200 0.020 0.000 2.223 138 E HA 0.435 4.797 4.350 0.020 0.000 0.282 138 E C -1.362 175.214 176.600 -0.041 0.000 1.046 138 E CA -0.503 55.876 56.400 -0.034 0.000 0.857 138 E CB 0.621 30.350 29.700 0.048 0.000 1.055 138 E HN 0.435 nan 8.360 nan 0.000 0.409 139 V N 5.672 125.462 119.914 -0.208 0.000 2.588 139 V HA 0.406 4.538 4.120 0.020 0.000 0.304 139 V C -0.895 174.977 176.094 -0.371 0.000 1.042 139 V CA -0.776 61.445 62.300 -0.130 0.000 0.877 139 V CB 1.292 33.109 31.823 -0.010 0.000 0.996 139 V HN 0.551 nan 8.190 nan 0.000 0.425 140 F N 2.930 122.934 119.950 0.090 0.000 2.444 140 F HA 0.648 5.186 4.527 0.019 0.000 0.342 140 F C 0.023 175.866 175.800 0.073 0.000 1.121 140 F CA -0.837 57.197 58.000 0.058 0.000 0.997 140 F CB 2.013 41.031 39.000 0.030 0.000 1.130 140 F HN 0.166 nan 8.300 nan 0.000 0.454 141 V N 5.129 125.157 119.914 0.190 0.000 2.370 141 V HA 0.360 4.492 4.120 0.020 0.000 0.283 141 V C -0.721 175.407 176.094 0.055 0.000 1.023 141 V CA -0.704 61.708 62.300 0.187 0.000 0.857 141 V CB 1.616 33.581 31.823 0.238 0.000 0.985 141 V HN 0.507 nan 8.190 nan 0.000 0.443 142 L N 5.762 127.016 121.223 0.052 0.000 2.280 142 L HA 0.905 5.257 4.340 0.020 0.000 0.287 142 L C 0.007 176.883 176.870 0.010 0.000 1.023 142 L CA 0.032 54.831 54.840 -0.068 0.000 0.819 142 L CB 0.825 42.864 42.059 -0.033 0.000 1.212 142 L HN 0.765 nan 8.230 nan 0.000 0.420 143 A N 3.791 126.592 122.820 -0.031 0.000 2.549 143 A HA 0.582 4.914 4.320 0.020 0.000 0.297 143 A C 0.232 177.952 177.584 0.227 0.000 1.061 143 A CA -0.402 51.738 52.037 0.171 0.000 0.690 143 A CB 1.457 20.674 19.000 0.362 0.000 1.287 143 A HN 0.667 nan 8.150 nan 0.000 0.402 144 E N 0.633 120.958 120.200 0.208 0.000 2.230 144 E HA -0.037 4.325 4.350 0.020 0.000 0.192 144 E C -0.024 176.794 176.600 0.364 0.000 0.987 144 E CA 0.917 57.450 56.400 0.222 0.000 0.841 144 E CB 0.225 29.995 29.700 0.117 0.000 0.783 144 E HN 0.597 nan 8.360 nan 0.000 0.481 145 D N 0.433 121.000 120.400 0.279 0.000 2.393 145 D HA 0.001 4.653 4.640 0.020 0.000 0.232 145 D C 0.586 176.965 176.300 0.131 0.000 1.192 145 D CA -0.028 54.084 54.000 0.186 0.000 0.882 145 D CB 0.860 41.746 40.800 0.144 0.000 1.038 145 D HN -0.010 nan 8.370 nan 0.000 0.499 146 E N 3.243 123.434 120.200 -0.016 0.000 2.331 146 E HA -0.244 4.117 4.350 0.020 0.000 0.199 146 E C 1.705 178.192 176.600 -0.187 0.000 1.008 146 E CA 1.739 58.025 56.400 -0.190 0.000 0.843 146 E CB -0.474 28.997 29.700 -0.382 0.000 0.761 146 E HN 0.582 nan 8.360 nan 0.000 0.507 147 N N -0.118 118.520 118.700 -0.104 0.000 2.520 147 N HA -0.089 4.663 4.740 0.020 0.000 0.185 147 N C 1.757 177.175 175.510 -0.154 0.000 1.068 147 N CA 1.441 54.428 53.050 -0.105 0.000 0.911 147 N CB -0.619 37.846 38.487 -0.036 0.000 0.961 147 N HN 0.233 nan 8.380 nan 0.000 0.446 148 V N -3.354 116.433 119.914 -0.210 0.000 3.647 148 V HA 0.218 4.350 4.120 0.020 0.000 0.279 148 V C 1.951 177.630 176.094 -0.692 0.000 1.314 148 V CA 0.587 62.685 62.300 -0.336 0.000 1.125 148 V CB -0.368 31.304 31.823 -0.253 0.000 0.907 148 V HN 0.539 nan 8.190 nan 0.000 0.434 149 R N 1.525 121.491 120.500 -0.889 0.000 2.103 149 R HA -0.266 4.085 4.340 0.020 0.000 0.242 149 R C 2.259 178.134 176.300 -0.708 0.000 1.142 149 R CA 2.357 57.674 56.100 -1.305 0.000 0.960 149 R CB -0.230 29.375 30.300 -1.159 0.000 0.858 149 R HN 0.565 nan 8.270 nan 0.000 0.439 150 K N 1.073 121.205 120.400 -0.447 0.000 1.991 150 K HA -0.200 4.132 4.320 0.020 0.000 0.212 150 K C 2.038 178.487 176.600 -0.252 0.000 1.049 150 K CA 2.130 58.251 56.287 -0.278 0.000 0.932 150 K CB -0.256 32.133 32.500 -0.184 0.000 0.717 150 K HN -0.011 nan 8.250 nan 0.000 0.441 151 K N -0.037 120.214 120.400 -0.248 0.000 2.063 151 K HA -0.067 4.264 4.320 0.020 0.000 0.208 151 K C 1.837 178.281 176.600 -0.260 0.000 1.048 151 K CA 1.578 57.775 56.287 -0.149 0.000 0.928 151 K CB -0.412 32.086 32.500 -0.003 0.000 0.713 151 K HN 0.084 nan 8.250 nan 0.000 0.442 152 V N 0.856 120.386 119.914 -0.639 0.000 2.332 152 V HA -0.257 3.875 4.120 0.020 0.000 0.248 152 V C 2.219 178.132 176.094 -0.302 0.000 1.055 152 V CA 1.439 63.293 62.300 -0.744 0.000 1.038 152 V CB -0.497 30.797 31.823 -0.881 0.000 0.651 152 V HN 0.297 nan 8.190 nan 0.000 0.450 153 L N 0.342 121.414 121.223 -0.253 0.000 2.093 153 L HA -0.154 4.198 4.340 0.020 0.000 0.208 153 L C 3.006 179.826 176.870 -0.084 0.000 1.085 153 L CA 2.539 57.300 54.840 -0.132 0.000 0.755 153 L CB -1.682 40.305 42.059 -0.120 0.000 0.904 153 L HN 0.468 nan 8.230 nan 0.000 0.435 154 R N -0.681 119.769 120.500 -0.083 0.000 2.115 154 R HA -0.064 4.288 4.340 0.020 0.000 0.230 154 R C 2.226 178.525 176.300 -0.001 0.000 1.111 154 R CA 1.519 57.597 56.100 -0.036 0.000 0.976 154 R CB -1.535 28.747 30.300 -0.030 0.000 0.870 154 R HN 0.432 nan 8.270 nan 0.000 0.445 155 S N -1.185 114.529 115.700 0.022 0.000 2.561 155 S HA 0.279 4.761 4.470 0.020 0.000 0.225 155 S C 1.633 176.267 174.600 0.057 0.000 0.977 155 S CA 0.780 59.033 58.200 0.088 0.000 0.926 155 S CB 0.317 63.658 63.200 0.237 0.000 0.769 155 S HN 1.196 nan 8.310 nan 0.000 0.533 156 G N 0.533 109.340 108.800 0.011 0.000 2.184 156 G HA2 -0.101 3.871 3.960 0.020 0.000 0.206 156 G HA3 -0.101 3.871 3.960 0.020 0.000 0.206 156 G C 0.067 174.948 174.900 -0.032 0.000 0.995 156 G CA -0.181 44.914 45.100 -0.008 0.000 0.651 156 G HN 0.795 nan 8.290 nan 0.000 0.511 157 A N -0.117 122.689 122.820 -0.024 0.000 2.295 157 A HA 0.752 5.083 4.320 0.020 0.000 0.318 157 A C 0.153 177.693 177.584 -0.074 0.000 1.134 157 A CA -0.222 51.783 52.037 -0.054 0.000 0.827 157 A CB 0.451 19.467 19.000 0.027 0.000 1.136 157 A HN 0.432 nan 8.150 nan 0.000 0.493 158 N N 0.113 118.718 118.700 -0.158 0.000 2.520 158 N HA 0.423 5.175 4.740 0.020 0.000 0.273 158 N C -0.990 174.568 175.510 0.080 0.000 1.155 158 N CA 0.197 53.194 53.050 -0.087 0.000 0.967 158 N CB 0.664 38.995 38.487 -0.260 0.000 1.092 158 N HN 0.560 nan 8.380 nan 0.000 0.457 159 F N 2.400 122.330 119.950 -0.034 0.000 2.420 159 F HA 0.552 5.089 4.527 0.017 0.000 0.342 159 F C -0.887 174.944 175.800 0.051 0.000 1.113 159 F CA -0.864 57.124 58.000 -0.020 0.000 1.059 159 F CB 0.889 39.837 39.000 -0.087 0.000 1.128 159 F HN 0.139 nan 8.300 nan 0.000 0.475 160 V N 6.218 125.657 119.914 -0.791 0.000 2.376 160 V HA 0.189 4.321 4.120 0.020 0.000 0.287 160 V C -0.341 175.197 176.094 -0.927 0.000 1.015 160 V CA -0.786 61.158 62.300 -0.594 0.000 0.834 160 V CB 1.114 32.792 31.823 -0.243 0.000 1.001 160 V HN 0.785 nan 8.190 nan 0.000 0.428 161 H N 3.752 122.381 119.070 -0.734 0.000 2.690 161 H HA 0.676 5.243 4.556 0.018 0.000 0.314 161 H C 0.216 175.424 175.328 -0.201 0.000 1.069 161 H CA 0.619 56.425 56.048 -0.403 0.000 1.436 161 H CB 1.352 31.113 29.762 -0.002 0.000 1.462 161 H HN 0.882 nan 8.280 nan 0.000 0.511 162 G N 3.576 112.102 108.800 -0.456 0.000 2.340 162 G HA2 -0.022 3.950 3.960 0.020 0.000 0.299 162 G HA3 -0.022 3.950 3.960 0.020 0.000 0.299 162 G C -1.755 173.012 174.900 -0.222 0.000 1.291 162 G CA -0.759 44.115 45.100 -0.376 0.000 0.841 162 G HN 0.574 nan 8.290 nan 0.000 0.500 163 D N 0.211 120.520 120.400 -0.152 0.000 2.373 163 D HA 0.513 5.164 4.640 0.020 0.000 0.227 163 D C -1.481 174.791 176.300 -0.047 0.000 1.091 163 D CA -2.216 51.737 54.000 -0.079 0.000 0.840 163 D CB 2.066 42.821 40.800 -0.075 0.000 1.060 163 D HN -0.047 nan 8.370 nan 0.000 0.502 164 P HA -0.055 nan 4.420 nan 0.000 0.228 164 P C 0.961 178.269 177.300 0.013 0.000 1.151 164 P CA 0.996 64.100 63.100 0.007 0.000 0.770 164 P CB 0.121 31.843 31.700 0.037 0.000 0.786 165 T N -4.615 109.944 114.554 0.009 0.000 3.086 165 T HA 0.127 4.489 4.350 0.020 0.000 0.250 165 T C 0.684 175.372 174.700 -0.019 0.000 1.074 165 T CA -0.330 61.779 62.100 0.015 0.000 0.988 165 T CB -0.185 68.694 68.868 0.017 0.000 0.988 165 T HN -0.036 nan 8.240 nan 0.000 0.530 166 R N 0.539 121.021 120.500 -0.030 0.000 2.387 166 R HA 0.544 4.896 4.340 0.020 0.000 0.314 166 R C 0.805 177.083 176.300 -0.037 0.000 0.958 166 R CA -0.495 55.580 56.100 -0.042 0.000 0.846 166 R CB 1.309 31.576 30.300 -0.055 0.000 1.147 166 R HN -0.018 nan 8.270 nan 0.000 0.447 167 V N 2.804 122.699 119.914 -0.032 0.000 2.282 167 V HA -0.319 3.813 4.120 0.020 0.000 0.249 167 V C 2.209 178.280 176.094 -0.038 0.000 1.057 167 V CA 2.541 64.824 62.300 -0.029 0.000 1.032 167 V CB -0.492 31.317 31.823 -0.024 0.000 0.645 167 V HN 0.986 nan 8.190 nan 0.000 0.447 168 S N 0.018 115.692 115.700 -0.042 0.000 2.370 168 S HA -0.264 4.218 4.470 0.020 0.000 0.226 168 S C 1.635 176.199 174.600 -0.060 0.000 1.033 168 S CA 1.808 59.979 58.200 -0.049 0.000 1.011 168 S CB -0.572 62.599 63.200 -0.048 0.000 0.852 168 S HN 0.611 nan 8.310 nan 0.000 0.457 169 D N 1.764 122.124 120.400 -0.066 0.000 2.123 169 D HA 0.101 4.753 4.640 0.020 0.000 0.200 169 D C 1.993 178.248 176.300 -0.074 0.000 0.976 169 D CA 0.785 54.736 54.000 -0.082 0.000 0.831 169 D CB -0.474 40.269 40.800 -0.096 0.000 0.974 169 D HN 0.371 nan 8.370 nan 0.000 0.469 170 L N 0.868 122.059 121.223 -0.054 0.000 2.083 170 L HA -0.147 4.205 4.340 0.020 0.000 0.209 170 L C 2.319 179.157 176.870 -0.055 0.000 1.083 170 L CA 1.148 55.963 54.840 -0.042 0.000 0.752 170 L CB -0.293 41.753 42.059 -0.022 0.000 0.899 170 L HN 0.019 nan 8.230 nan 0.000 0.433 171 E N 0.491 120.656 120.200 -0.058 0.000 2.077 171 E HA -0.252 4.110 4.350 0.020 0.000 0.193 171 E C 2.064 178.604 176.600 -0.101 0.000 0.989 171 E CA 1.447 57.807 56.400 -0.066 0.000 0.800 171 E CB -0.043 29.625 29.700 -0.054 0.000 0.746 171 E HN 0.537 nan 8.360 nan 0.000 0.452 172 K N 0.343 120.680 120.400 -0.105 0.000 2.439 172 K HA 0.100 4.432 4.320 0.020 0.000 0.197 172 K C 1.658 178.142 176.600 -0.193 0.000 1.041 172 K CA 0.950 57.156 56.287 -0.135 0.000 0.970 172 K CB 0.223 32.660 32.500 -0.106 0.000 0.773 172 K HN -0.035 nan 8.250 nan 0.000 0.479 173 A N 1.871 124.588 122.820 -0.172 0.000 2.251 173 A HA 0.044 4.376 4.320 0.020 0.000 0.209 173 A C -0.110 177.272 177.584 -0.338 0.000 1.187 173 A CA -0.062 51.856 52.037 -0.198 0.000 0.823 173 A CB -0.384 18.573 19.000 -0.071 0.000 0.846 173 A HN 0.545 nan 8.150 nan 0.000 0.486 174 N N -1.445 117.066 118.700 -0.314 0.000 2.815 174 N HA -0.149 4.603 4.740 0.020 0.000 0.248 174 N C 0.771 176.293 175.510 0.020 0.000 1.110 174 N CA 0.807 53.691 53.050 -0.276 0.000 0.699 174 N CB -1.796 36.249 38.487 -0.736 0.000 1.040 174 N HN 0.252 nan 8.380 nan 0.000 0.555 175 V N 0.125 120.038 119.914 -0.001 0.000 2.407 175 V HA -0.161 3.970 4.120 0.020 0.000 0.248 175 V C 1.642 177.759 176.094 0.039 0.000 1.055 175 V CA 1.491 63.813 62.300 0.037 0.000 1.049 175 V CB -0.207 31.620 31.823 0.007 0.000 0.662 175 V HN 0.367 nan 8.190 nan 0.000 0.455 176 R N 0.115 120.629 120.500 0.023 0.000 2.484 176 R HA 0.285 4.637 4.340 0.020 0.000 0.293 176 R C 1.259 177.587 176.300 0.046 0.000 1.023 176 R CA 0.918 57.030 56.100 0.019 0.000 1.037 176 R CB -0.011 30.290 30.300 0.002 0.000 0.951 176 R HN 0.509 nan 8.270 nan 0.000 0.418 177 G N 2.227 111.033 108.800 0.011 0.000 2.162 177 G HA2 -0.344 3.627 3.960 0.020 0.000 0.260 177 G HA3 -0.344 3.627 3.960 0.020 0.000 0.260 177 G C 0.224 175.058 174.900 -0.109 0.000 0.976 177 G CA 0.172 45.269 45.100 -0.005 0.000 0.655 177 G HN 0.927 nan 8.290 nan 0.000 0.533 178 A N -0.367 122.346 122.820 -0.178 0.000 2.429 178 A HA 0.655 4.987 4.320 0.020 0.000 0.242 178 A C 1.448 178.867 177.584 -0.274 0.000 1.088 178 A CA 1.176 52.933 52.037 -0.467 0.000 0.784 178 A CB 0.143 19.009 19.000 -0.223 0.000 1.038 178 A HN 0.618 nan 8.150 nan 0.000 0.501 179 R N -0.084 120.249 120.500 -0.278 0.000 2.090 179 R HA 0.213 4.565 4.340 0.020 0.000 0.228 179 R C 0.429 176.680 176.300 -0.081 0.000 1.110 179 R CA 1.460 57.480 56.100 -0.133 0.000 0.973 179 R CB -0.105 30.138 30.300 -0.095 0.000 0.869 179 R HN 1.023 nan 8.270 nan 0.000 0.440 180 A N -0.912 121.865 122.820 -0.072 0.000 2.597 180 A HA 0.495 4.826 4.320 0.020 0.000 0.292 180 A C -1.717 175.862 177.584 -0.008 0.000 1.057 180 A CA -0.742 51.275 52.037 -0.032 0.000 0.674 180 A CB 1.733 20.721 19.000 -0.020 0.000 1.278 180 A HN -0.032 nan 8.150 nan 0.000 0.416 181 V N 1.682 121.598 119.914 0.003 0.000 2.483 181 V HA 0.470 4.602 4.120 0.020 0.000 0.297 181 V C -0.480 175.627 176.094 0.021 0.000 1.027 181 V CA -0.200 62.115 62.300 0.025 0.000 0.855 181 V CB 1.427 33.264 31.823 0.023 0.000 0.995 181 V HN 0.691 nan 8.190 nan 0.000 0.424 182 I N 4.829 125.419 120.570 0.034 0.000 2.331 182 I HA 0.482 4.664 4.170 0.020 0.000 0.292 182 I C -0.578 175.557 176.117 0.029 0.000 0.998 182 I CA -0.660 60.653 61.300 0.021 0.000 1.267 182 I CB 1.846 39.859 38.000 0.022 0.000 1.386 182 I HN 0.292 nan 8.210 nan 0.000 0.476 183 V N 5.038 124.959 119.914 0.011 0.000 2.409 183 V HA 0.377 4.509 4.120 0.020 0.000 0.291 183 V C -0.764 175.331 176.094 0.002 0.000 1.020 183 V CA -0.384 61.926 62.300 0.017 0.000 0.848 183 V CB 1.742 33.572 31.823 0.012 0.000 0.990 183 V HN 0.652 nan 8.190 nan 0.000 0.430 184 D N 4.858 125.268 120.400 0.016 0.000 2.364 184 D HA 0.442 5.093 4.640 0.020 0.000 0.251 184 D C -1.017 175.299 176.300 0.026 0.000 1.282 184 D CA -0.089 53.908 54.000 -0.003 0.000 0.927 184 D CB 0.792 41.569 40.800 -0.039 0.000 1.267 184 D HN 0.393 nan 8.370 nan 0.000 0.531 185 L N 2.155 123.396 121.223 0.031 0.000 2.334 185 L HA 0.464 4.816 4.340 0.020 0.000 0.276 185 L C 1.734 178.631 176.870 0.044 0.000 1.014 185 L CA -0.785 54.086 54.840 0.052 0.000 0.815 185 L CB 2.230 44.323 42.059 0.057 0.000 1.268 185 L HN 0.270 nan 8.230 nan 0.000 0.428 186 E N 0.852 121.086 120.200 0.057 0.000 2.085 186 E HA -0.163 4.199 4.350 0.020 0.000 0.194 186 E C 0.795 177.427 176.600 0.052 0.000 0.994 186 E CA 0.710 57.144 56.400 0.057 0.000 0.801 186 E CB 0.282 30.020 29.700 0.064 0.000 0.743 186 E HN 0.527 nan 8.360 nan 0.000 0.453 187 S N 0.346 116.077 115.700 0.052 0.000 2.548 187 S HA -0.006 4.476 4.470 0.020 0.000 0.277 187 S C 0.416 175.034 174.600 0.031 0.000 1.315 187 S CA -0.672 57.556 58.200 0.046 0.000 1.050 187 S CB 0.953 64.188 63.200 0.058 0.000 0.918 187 S HN 0.116 nan 8.310 nan 0.000 0.497 188 D N 3.090 123.502 120.400 0.019 0.000 2.123 188 D HA -0.052 4.600 4.640 0.020 0.000 0.200 188 D C 1.978 178.259 176.300 -0.032 0.000 0.976 188 D CA 1.049 55.047 54.000 -0.004 0.000 0.831 188 D CB -0.522 40.276 40.800 -0.004 0.000 0.974 188 D HN 0.546 nan 8.370 nan 0.000 0.469 189 S N 0.349 116.031 115.700 -0.031 0.000 2.368 189 S HA -0.165 4.317 4.470 0.020 0.000 0.225 189 S C 1.769 176.333 174.600 -0.061 0.000 1.030 189 S CA 1.101 59.247 58.200 -0.090 0.000 0.999 189 S CB -0.035 63.160 63.200 -0.009 0.000 0.844 189 S HN 0.195 nan 8.310 nan 0.000 0.459 190 E N -0.189 120.048 120.200 0.061 0.000 2.106 190 E HA -0.089 4.273 4.350 0.020 0.000 0.192 190 E C 2.137 178.780 176.600 0.071 0.000 0.984 190 E CA 1.519 57.991 56.400 0.121 0.000 0.806 190 E CB -0.291 29.470 29.700 0.100 0.000 0.750 190 E HN 0.516 nan 8.360 nan 0.000 0.458 191 T N 1.500 116.069 114.554 0.024 0.000 2.746 191 T HA -0.144 4.218 4.350 0.020 0.000 0.267 191 T C 1.979 176.673 174.700 -0.010 0.000 1.039 191 T CA 0.928 63.034 62.100 0.010 0.000 1.142 191 T CB -0.181 68.683 68.868 -0.006 0.000 0.866 191 T HN 0.111 nan 8.240 nan 0.000 0.444 192 I N 0.332 120.865 120.570 -0.063 0.000 2.179 192 I HA -0.218 3.964 4.170 0.020 0.000 0.242 192 I C 2.610 178.686 176.117 -0.069 0.000 1.088 192 I CA 1.299 62.535 61.300 -0.105 0.000 1.357 192 I CB -0.396 37.482 38.000 -0.204 0.000 1.051 192 I HN 0.302 nan 8.210 nan 0.000 0.409 193 H N -0.462 118.609 119.070 0.002 0.000 2.387 193 H HA -0.197 4.370 4.556 0.018 0.000 0.299 193 H C 2.450 177.778 175.328 -0.001 0.000 1.090 193 H CA 1.676 57.725 56.048 0.001 0.000 1.332 193 H CB -0.615 29.149 29.762 0.002 0.000 1.386 193 H HN 0.479 nan 8.280 nan 0.000 0.516 194 C N 0.677 120.050 119.300 0.121 0.000 2.432 194 C HA -0.090 4.382 4.460 0.020 0.000 0.277 194 C C 2.869 177.884 174.990 0.042 0.000 1.249 194 C CA 0.486 59.544 59.018 0.066 0.000 1.725 194 C CB -1.344 26.427 27.740 0.052 0.000 2.028 194 C HN 0.427 nan 8.230 nan 0.000 0.477 195 I N 0.820 121.406 120.570 0.028 0.000 2.208 195 I HA -0.213 3.969 4.170 0.020 0.000 0.245 195 I C 2.507 178.634 176.117 0.018 0.000 1.097 195 I CA 1.594 62.902 61.300 0.013 0.000 1.363 195 I CB -0.426 37.572 38.000 -0.004 0.000 1.051 195 I HN 0.378 nan 8.210 nan 0.000 0.413 196 L N 0.285 121.527 121.223 0.032 0.000 2.046 196 L HA -0.154 4.198 4.340 0.020 0.000 0.208 196 L C 2.694 179.583 176.870 0.032 0.000 1.077 196 L CA 1.588 56.450 54.840 0.037 0.000 0.747 196 L CB -1.258 40.842 42.059 0.068 0.000 0.896 196 L HN 0.345 nan 8.230 nan 0.000 0.432 197 G N 0.428 109.251 108.800 0.037 0.000 2.418 197 G HA2 -0.215 3.757 3.960 0.020 0.000 0.217 197 G HA3 -0.215 3.757 3.960 0.020 0.000 0.217 197 G C 1.588 176.494 174.900 0.010 0.000 1.158 197 G CA 0.660 45.772 45.100 0.020 0.000 0.771 197 G HN 0.275 nan 8.290 nan 0.000 0.545 198 I N 0.260 120.836 120.570 0.011 0.000 2.208 198 I HA -0.157 4.024 4.170 0.020 0.000 0.245 198 I C 2.834 178.952 176.117 0.002 0.000 1.097 198 I CA 0.873 62.176 61.300 0.006 0.000 1.363 198 I CB -0.141 37.864 38.000 0.007 0.000 1.051 198 I HN 0.009 nan 8.210 nan 0.000 0.413 199 R N 1.101 121.604 120.500 0.004 0.000 2.237 199 R HA -0.087 4.265 4.340 0.020 0.000 0.219 199 R C 1.962 178.262 176.300 0.001 0.000 1.080 199 R CA 0.874 56.974 56.100 0.001 0.000 0.995 199 R CB -0.404 29.897 30.300 0.002 0.000 0.875 199 R HN 0.464 nan 8.270 nan 0.000 0.462 200 K N -0.124 120.277 120.400 0.002 0.000 2.296 200 K HA 0.083 4.415 4.320 0.020 0.000 0.200 200 K C 1.918 178.515 176.600 -0.004 0.000 1.048 200 K CA 0.706 56.992 56.287 -0.001 0.000 0.966 200 K CB 0.189 32.689 32.500 -0.000 0.000 0.754 200 K HN 0.122 nan 8.250 nan 0.000 0.466 201 I N -0.155 120.412 120.570 -0.005 0.000 2.556 201 I HA -0.034 4.148 4.170 0.020 0.000 0.251 201 I C 0.472 176.585 176.117 -0.007 0.000 1.105 201 I CA 0.440 61.735 61.300 -0.008 0.000 1.436 201 I CB 0.444 38.438 38.000 -0.010 0.000 1.139 201 I HN 0.011 nan 8.210 nan 0.000 0.438 202 D N 0.392 120.788 120.400 -0.006 0.000 2.602 202 D HA 0.092 4.743 4.640 0.020 0.000 0.245 202 D C 0.080 176.376 176.300 -0.006 0.000 1.325 202 D CA -0.126 53.870 54.000 -0.006 0.000 0.952 202 D CB 2.054 42.849 40.800 -0.008 0.000 1.317 202 D HN -0.046 nan 8.370 nan 0.000 0.577 203 E N 1.402 121.599 120.200 -0.006 0.000 2.358 203 E HA -0.062 4.300 4.350 0.020 0.000 0.195 203 E C 1.341 177.937 176.600 -0.008 0.000 1.010 203 E CA 0.984 57.380 56.400 -0.006 0.000 0.856 203 E CB 0.389 30.086 29.700 -0.005 0.000 0.795 203 E HN 0.358 nan 8.360 nan 0.000 0.504 204 S N -1.357 114.338 115.700 -0.009 0.000 2.520 204 S HA 0.140 4.622 4.470 0.020 0.000 0.219 204 S C 0.709 175.300 174.600 -0.015 0.000 1.028 204 S CA -0.188 58.005 58.200 -0.011 0.000 0.921 204 S CB 0.171 63.365 63.200 -0.011 0.000 0.844 204 S HN 0.073 nan 8.310 nan 0.000 0.495 205 V N 3.592 123.495 119.914 -0.017 0.000 2.720 205 V HA 0.160 4.292 4.120 0.020 0.000 0.307 205 V C 0.607 176.689 176.094 -0.020 0.000 1.071 205 V CA -0.144 62.141 62.300 -0.024 0.000 1.199 205 V CB 0.141 31.949 31.823 -0.026 0.000 0.900 205 V HN 0.619 nan 8.190 nan 0.000 0.494 206 R N 6.005 126.491 120.500 -0.024 0.000 2.484 206 R HA 0.286 4.638 4.340 0.020 0.000 0.293 206 R C -0.556 175.734 176.300 -0.017 0.000 1.023 206 R CA -0.012 56.076 56.100 -0.020 0.000 1.037 206 R CB 0.175 30.462 30.300 -0.022 0.000 0.951 206 R HN 0.767 nan 8.270 nan 0.000 0.418 207 I N 6.548 127.109 120.570 -0.015 0.000 2.389 207 I HA 0.271 4.453 4.170 0.020 0.000 0.288 207 I C -0.695 175.411 176.117 -0.018 0.000 0.999 207 I CA -0.913 60.380 61.300 -0.013 0.000 1.129 207 I CB 1.715 39.708 38.000 -0.011 0.000 1.288 207 I HN 0.520 nan 8.210 nan 0.000 0.444 208 I N 6.097 126.656 120.570 -0.018 0.000 2.382 208 I HA 0.589 4.771 4.170 0.020 0.000 0.286 208 I C 0.077 176.177 176.117 -0.029 0.000 1.002 208 I CA -0.071 61.213 61.300 -0.026 0.000 1.135 208 I CB 1.809 39.792 38.000 -0.027 0.000 1.288 208 I HN 0.575 nan 8.210 nan 0.000 0.448 209 A N 4.852 127.649 122.820 -0.039 0.000 2.355 209 A HA 0.704 5.036 4.320 0.020 0.000 0.324 209 A C -0.601 176.945 177.584 -0.063 0.000 1.117 209 A CA -0.613 51.398 52.037 -0.043 0.000 0.785 209 A CB 1.186 20.163 19.000 -0.038 0.000 1.254 209 A HN 0.684 nan 8.150 nan 0.000 0.453 210 E N 1.162 121.322 120.200 -0.067 0.000 2.249 210 E HA 0.571 4.933 4.350 0.020 0.000 0.280 210 E C -0.361 176.185 176.600 -0.090 0.000 1.016 210 E CA -0.500 55.843 56.400 -0.096 0.000 0.830 210 E CB 1.144 30.776 29.700 -0.113 0.000 1.081 210 E HN 0.779 nan 8.360 nan 0.000 0.395 211 A N 4.487 127.240 122.820 -0.112 0.000 2.287 211 A HA 0.239 4.571 4.320 0.020 0.000 0.317 211 A C 0.392 177.932 177.584 -0.073 0.000 1.220 211 A CA -0.632 51.355 52.037 -0.085 0.000 0.835 211 A CB 0.965 19.902 19.000 -0.106 0.000 1.180 211 A HN 0.790 nan 8.150 nan 0.000 0.500 212 E N 1.623 121.828 120.200 0.009 0.000 2.158 212 E HA -0.026 4.335 4.350 0.020 0.000 0.191 212 E C 0.103 176.854 176.600 0.252 0.000 0.982 212 E CA 0.929 57.417 56.400 0.147 0.000 0.823 212 E CB 0.187 29.985 29.700 0.163 0.000 0.766 212 E HN 0.665 nan 8.360 nan 0.000 0.468 213 R N -0.412 120.173 120.500 0.141 0.000 2.575 213 R HA 0.222 4.574 4.340 0.020 0.000 0.293 213 R C 0.185 176.558 176.300 0.121 0.000 0.983 213 R CA -0.458 55.735 56.100 0.156 0.000 0.887 213 R CB 1.147 31.514 30.300 0.112 0.000 1.184 213 R HN -0.061 nan 8.270 nan 0.000 0.445 214 Y N 3.035 123.374 120.300 0.064 0.000 2.181 214 Y HA -0.323 4.237 4.550 0.018 0.000 0.284 214 Y C 2.208 178.122 175.900 0.024 0.000 1.179 214 Y CA 2.409 60.532 58.100 0.040 0.000 1.179 214 Y CB 0.382 38.866 38.460 0.040 0.000 0.973 214 Y HN 0.656 nan 8.280 nan 0.000 0.519 215 E N -0.839 119.476 120.200 0.191 0.000 2.333 215 E HA -0.208 4.154 4.350 0.020 0.000 0.198 215 E C 0.871 177.491 176.600 0.034 0.000 1.007 215 E CA 1.334 57.805 56.400 0.119 0.000 0.845 215 E CB -0.485 29.273 29.700 0.096 0.000 0.766 215 E HN 0.562 nan 8.360 nan 0.000 0.507 216 N N 0.701 119.400 118.700 -0.001 0.000 2.280 216 N HA 0.138 4.890 4.740 0.020 0.000 0.192 216 N C 1.884 177.353 175.510 -0.069 0.000 1.109 216 N CA 0.063 53.096 53.050 -0.029 0.000 0.855 216 N CB 0.145 38.620 38.487 -0.020 0.000 0.974 216 N HN 0.255 nan 8.380 nan 0.000 0.482 217 I N 1.400 121.893 120.570 -0.128 0.000 2.151 217 I HA -0.263 3.919 4.170 0.020 0.000 0.243 217 I C 2.009 178.058 176.117 -0.112 0.000 1.080 217 I CA 1.317 62.512 61.300 -0.175 0.000 1.339 217 I CB -0.007 37.785 38.000 -0.348 0.000 1.039 217 I HN 0.004 nan 8.210 nan 0.000 0.409 218 E N 0.265 120.417 120.200 -0.081 0.000 2.152 218 E HA -0.166 4.196 4.350 0.020 0.000 0.192 218 E C 2.188 178.764 176.600 -0.040 0.000 0.983 218 E CA 0.779 57.149 56.400 -0.049 0.000 0.818 218 E CB -0.253 29.433 29.700 -0.023 0.000 0.758 218 E HN 0.485 nan 8.360 nan 0.000 0.467 219 Q N 0.274 120.050 119.800 -0.041 0.000 2.119 219 Q HA -0.029 4.323 4.340 0.020 0.000 0.201 219 Q C 2.463 178.434 176.000 -0.048 0.000 0.972 219 Q CA 0.620 56.399 55.803 -0.040 0.000 0.847 219 Q CB -0.188 28.525 28.738 -0.042 0.000 0.903 219 Q HN 0.346 nan 8.270 nan 0.000 0.433 220 L N -0.085 121.106 121.223 -0.054 0.000 2.046 220 L HA -0.175 4.177 4.340 0.020 0.000 0.208 220 L C 2.574 179.417 176.870 -0.045 0.000 1.077 220 L CA 1.197 56.005 54.840 -0.053 0.000 0.747 220 L CB -0.339 41.683 42.059 -0.061 0.000 0.896 220 L HN 0.157 nan 8.230 nan 0.000 0.432 221 R N -0.492 119.979 120.500 -0.047 0.000 2.092 221 R HA -0.117 4.234 4.340 0.020 0.000 0.231 221 R C 2.318 178.601 176.300 -0.028 0.000 1.119 221 R CA 1.280 57.357 56.100 -0.037 0.000 0.970 221 R CB -0.303 29.974 30.300 -0.038 0.000 0.864 221 R HN 0.319 nan 8.270 nan 0.000 0.440 222 M N 0.048 119.631 119.600 -0.028 0.000 2.149 222 M HA -0.147 4.345 4.480 0.020 0.000 0.261 222 M C 2.342 178.630 176.300 -0.021 0.000 1.064 222 M CA 1.723 57.010 55.300 -0.022 0.000 1.102 222 M CB -0.175 32.412 32.600 -0.021 0.000 1.369 222 M HN 0.240 nan 8.290 nan 0.000 0.408 223 A N -0.767 122.037 122.820 -0.027 0.000 2.119 223 A HA 0.214 4.546 4.320 0.020 0.000 0.217 223 A C 1.736 179.311 177.584 -0.016 0.000 1.153 223 A CA 1.360 53.383 52.037 -0.023 0.000 0.692 223 A CB -0.495 18.484 19.000 -0.034 0.000 0.799 223 A HN 0.647 nan 8.150 nan 0.000 0.458 224 G N -2.884 105.905 108.800 -0.018 0.000 2.273 224 G HA2 0.259 4.231 3.960 0.020 0.000 0.162 224 G HA3 0.259 4.231 3.960 0.020 0.000 0.162 224 G C 0.280 175.170 174.900 -0.017 0.000 1.006 224 G CA -0.007 45.084 45.100 -0.015 0.000 0.704 224 G HN 1.348 nan 8.290 nan 0.000 0.487 225 A N 0.549 123.356 122.820 -0.023 0.000 2.488 225 A HA 0.524 4.856 4.320 0.020 0.000 0.249 225 A C 1.117 178.686 177.584 -0.026 0.000 1.083 225 A CA 0.796 52.818 52.037 -0.025 0.000 0.768 225 A CB 0.291 19.271 19.000 -0.034 0.000 1.017 225 A HN 0.191 nan 8.150 nan 0.000 0.496 226 D N 0.160 120.546 120.400 -0.023 0.000 2.289 226 D HA -0.001 4.651 4.640 0.020 0.000 0.207 226 D C 0.615 176.899 176.300 -0.027 0.000 0.966 226 D CA 1.171 55.158 54.000 -0.022 0.000 0.868 226 D CB 0.432 41.221 40.800 -0.019 0.000 0.943 226 D HN 0.727 nan 8.370 nan 0.000 0.514 227 Q N 0.309 120.090 119.800 -0.032 0.000 2.353 227 Q HA 0.390 4.742 4.340 0.020 0.000 0.275 227 Q C -2.106 173.864 176.000 -0.050 0.000 1.029 227 Q CA -0.499 55.281 55.803 -0.039 0.000 0.848 227 Q CB 2.651 31.369 28.738 -0.034 0.000 1.390 227 Q HN -0.217 nan 8.270 nan 0.000 0.401 228 V N 4.602 124.478 119.914 -0.063 0.000 2.531 228 V HA 0.531 4.663 4.120 0.020 0.000 0.301 228 V C -0.454 175.587 176.094 -0.087 0.000 1.034 228 V CA -0.567 61.685 62.300 -0.081 0.000 0.865 228 V CB 1.789 33.549 31.823 -0.104 0.000 0.995 228 V HN 0.701 nan 8.190 nan 0.000 0.424 229 I N 3.114 123.629 120.570 -0.092 0.000 2.354 229 I HA 0.421 4.603 4.170 0.020 0.000 0.292 229 I C 0.060 176.099 176.117 -0.129 0.000 0.989 229 I CA -0.088 61.153 61.300 -0.098 0.000 1.188 229 I CB 1.974 39.917 38.000 -0.095 0.000 1.342 229 I HN 0.512 nan 8.210 nan 0.000 0.457 230 S N 8.223 123.850 115.700 -0.121 0.000 2.516 230 S HA 0.245 4.727 4.470 0.020 0.000 0.268 230 S C -1.455 173.044 174.600 -0.168 0.000 1.251 230 S CA -1.115 57.002 58.200 -0.139 0.000 1.153 230 S CB 0.960 64.118 63.200 -0.071 0.000 1.009 230 S HN 0.523 nan 8.310 nan 0.000 0.479 231 P HA -0.168 nan 4.420 nan 0.000 0.216 231 P C 0.959 178.126 177.300 -0.222 0.000 1.153 231 P CA 1.508 64.385 63.100 -0.372 0.000 0.858 231 P CB -0.069 31.259 31.700 -0.620 0.000 0.789 232 F N -0.936 119.027 119.950 0.022 0.000 2.558 232 F HA -0.062 4.475 4.527 0.016 0.000 0.298 232 F C 2.462 178.292 175.800 0.049 0.000 1.119 232 F CA -0.054 57.965 58.000 0.031 0.000 1.451 232 F CB -0.659 38.362 39.000 0.034 0.000 1.091 232 F HN -0.260 nan 8.300 nan 0.000 0.563 233 V N 0.537 120.566 119.914 0.192 0.000 2.323 233 V HA -0.247 3.885 4.120 0.020 0.000 0.244 233 V C 2.206 178.366 176.094 0.110 0.000 1.041 233 V CA 1.529 63.930 62.300 0.169 0.000 1.025 233 V CB -0.334 31.609 31.823 0.200 0.000 0.656 233 V HN 0.266 nan 8.190 nan 0.000 0.451 234 I N -0.007 120.606 120.570 0.071 0.000 2.179 234 I HA -0.247 3.935 4.170 0.020 0.000 0.242 234 I C 2.741 178.896 176.117 0.063 0.000 1.088 234 I CA 1.885 63.216 61.300 0.051 0.000 1.357 234 I CB -0.476 37.533 38.000 0.016 0.000 1.051 234 I HN 0.331 nan 8.210 nan 0.000 0.409 235 S N 0.810 116.560 115.700 0.084 0.000 2.368 235 S HA -0.150 4.332 4.470 0.020 0.000 0.225 235 S C 2.143 176.794 174.600 0.084 0.000 1.030 235 S CA 1.713 59.970 58.200 0.094 0.000 0.999 235 S CB -0.719 62.572 63.200 0.152 0.000 0.844 235 S HN 0.554 nan 8.310 nan 0.000 0.459 236 G N 1.120 109.979 108.800 0.098 0.000 2.418 236 G HA2 -0.183 3.789 3.960 0.020 0.000 0.217 236 G HA3 -0.183 3.789 3.960 0.020 0.000 0.217 236 G C 1.635 176.563 174.900 0.048 0.000 1.158 236 G CA 0.576 45.717 45.100 0.067 0.000 0.771 236 G HN 0.536 nan 8.290 nan 0.000 0.545 237 R N -0.333 120.199 120.500 0.053 0.000 2.075 237 R HA 0.127 4.479 4.340 0.020 0.000 0.232 237 R C 2.624 178.948 176.300 0.041 0.000 1.126 237 R CA 0.760 56.886 56.100 0.043 0.000 0.963 237 R CB -0.424 29.905 30.300 0.048 0.000 0.858 237 R HN 0.312 nan 8.270 nan 0.000 0.435 238 L N 0.186 121.437 121.223 0.046 0.000 2.083 238 L HA -0.185 4.166 4.340 0.020 0.000 0.209 238 L C 2.479 179.367 176.870 0.031 0.000 1.083 238 L CA 1.285 56.151 54.840 0.044 0.000 0.752 238 L CB -0.298 41.789 42.059 0.046 0.000 0.899 238 L HN 0.264 nan 8.230 nan 0.000 0.433 239 M N -0.471 119.147 119.600 0.030 0.000 2.080 239 M HA -0.214 4.278 4.480 0.020 0.000 0.260 239 M C 2.617 178.924 176.300 0.012 0.000 1.068 239 M CA 2.289 57.599 55.300 0.018 0.000 1.109 239 M CB -0.527 32.083 32.600 0.018 0.000 1.342 239 M HN 0.374 nan 8.290 nan 0.000 0.405 240 S N 0.041 115.750 115.700 0.015 0.000 2.419 240 S HA -0.078 4.404 4.470 0.020 0.000 0.233 240 S C 1.822 176.429 174.600 0.011 0.000 1.016 240 S CA 0.766 58.972 58.200 0.010 0.000 0.974 240 S CB -0.336 62.870 63.200 0.010 0.000 0.786 240 S HN 0.370 nan 8.310 nan 0.000 0.492 241 R N 1.067 121.578 120.500 0.017 0.000 2.310 241 R HA 0.324 4.676 4.340 0.020 0.000 0.202 241 R C 0.790 177.099 176.300 0.015 0.000 0.933 241 R CA 0.332 56.445 56.100 0.021 0.000 1.054 241 R CB -0.606 29.714 30.300 0.033 0.000 0.985 241 R HN 0.446 nan 8.270 nan 0.000 0.489 242 S N 0.709 116.412 115.700 0.005 0.000 2.575 242 S HA 0.183 4.665 4.470 0.020 0.000 0.237 242 S C 1.510 176.097 174.600 -0.021 0.000 0.975 242 S CA -0.343 57.850 58.200 -0.012 0.000 0.960 242 S CB 0.172 63.364 63.200 -0.012 0.000 0.822 242 S HN 0.051 nan 8.310 nan 0.000 0.472 243 I N 2.108 122.671 120.570 -0.012 0.000 2.315 243 I HA -0.101 4.081 4.170 0.020 0.000 0.248 243 I C 1.483 177.589 176.117 -0.019 0.000 1.117 243 I CA 1.444 62.736 61.300 -0.013 0.000 1.404 243 I CB -0.732 37.264 38.000 -0.006 0.000 1.071 243 I HN 0.238 nan 8.210 nan 0.000 0.419 244 D N 0.016 120.405 120.400 -0.019 0.000 2.394 244 D HA 0.042 4.694 4.640 0.020 0.000 0.226 244 D C 0.338 176.605 176.300 -0.055 0.000 0.990 244 D CA 0.605 54.592 54.000 -0.021 0.000 0.902 244 D CB 0.527 41.328 40.800 0.002 0.000 1.038 244 D HN 0.487 nan 8.370 nan 0.000 0.499 245 D N -2.316 118.030 120.400 -0.091 0.000 2.677 245 D HA 0.428 5.080 4.640 0.020 0.000 0.298 245 D C 0.167 176.325 176.300 -0.236 0.000 1.250 245 D CA -0.973 52.888 54.000 -0.231 0.000 0.888 245 D CB 0.865 41.439 40.800 -0.377 0.000 1.397 245 D HN -0.121 nan 8.370 nan 0.000 0.461 246 G N -1.222 107.353 108.800 -0.375 0.000 4.044 246 G HA2 0.160 4.132 3.960 0.020 0.000 0.297 246 G HA3 0.160 4.132 3.960 0.020 0.000 0.297 246 G C -0.192 174.622 174.900 -0.142 0.000 1.101 246 G CA -0.416 44.563 45.100 -0.202 0.000 0.884 246 G HN 0.438 nan 8.290 nan 0.000 0.538 247 Y N 0.391 120.712 120.300 0.036 0.000 2.242 247 Y HA -0.082 4.480 4.550 0.020 0.000 0.291 247 Y C 2.676 178.627 175.900 0.085 0.000 1.137 247 Y CA 1.184 59.314 58.100 0.050 0.000 1.181 247 Y CB 0.258 38.735 38.460 0.028 0.000 0.989 247 Y HN 0.292 nan 8.280 nan 0.000 0.527 248 E N 0.192 120.517 120.200 0.209 0.000 2.150 248 E HA -0.180 4.181 4.350 0.020 0.000 0.193 248 E C 2.359 179.086 176.600 0.210 0.000 0.985 248 E CA 0.835 57.348 56.400 0.189 0.000 0.814 248 E CB -0.195 29.572 29.700 0.113 0.000 0.752 248 E HN 0.488 nan 8.360 nan 0.000 0.466 249 A N 1.236 124.134 122.820 0.130 0.000 1.929 249 A HA -0.120 4.212 4.320 0.020 0.000 0.216 249 A C 2.107 179.748 177.584 0.095 0.000 1.176 249 A CA 0.950 53.041 52.037 0.091 0.000 0.628 249 A CB -0.384 18.641 19.000 0.042 0.000 0.816 249 A HN 0.170 nan 8.150 nan 0.000 0.444 250 M N -1.713 117.960 119.600 0.122 0.000 2.159 250 M HA -0.094 4.398 4.480 0.020 0.000 0.263 250 M C 1.921 178.307 176.300 0.143 0.000 1.063 250 M CA 1.853 57.226 55.300 0.122 0.000 1.110 250 M CB -0.220 32.483 32.600 0.170 0.000 1.374 250 M HN 0.543 nan 8.290 nan 0.000 0.411 251 F N 0.140 120.126 119.950 0.060 0.000 2.060 251 F HA -0.157 4.382 4.527 0.020 0.000 0.295 251 F C 1.835 177.650 175.800 0.025 0.000 1.120 251 F CA 1.707 59.732 58.000 0.041 0.000 1.205 251 F CB -0.809 38.215 39.000 0.040 0.000 0.986 251 F HN -0.136 nan 8.300 nan 0.000 0.470 252 V N 0.996 120.855 119.914 -0.091 0.000 2.546 252 V HA -0.332 3.800 4.120 0.020 0.000 0.254 252 V C 2.344 178.323 176.094 -0.191 0.000 1.076 252 V CA 2.246 64.421 62.300 -0.208 0.000 1.087 252 V CB -1.021 30.805 31.823 0.006 0.000 0.674 252 V HN 0.589 nan 8.190 nan 0.000 0.470 253 Q N -0.156 119.577 119.800 -0.111 0.000 2.036 253 Q HA -0.169 4.183 4.340 0.020 0.000 0.195 253 Q C 1.949 177.883 176.000 -0.109 0.000 0.971 253 Q CA 1.508 57.261 55.803 -0.084 0.000 0.826 253 Q CB -0.107 28.612 28.738 -0.032 0.000 0.896 253 Q HN 0.563 nan 8.270 nan 0.000 0.449 254 D N 0.436 120.776 120.400 -0.100 0.000 2.221 254 D HA -0.151 4.501 4.640 0.020 0.000 0.204 254 D C 1.845 178.060 176.300 -0.141 0.000 0.982 254 D CA 1.582 55.530 54.000 -0.087 0.000 0.857 254 D CB 0.073 40.852 40.800 -0.035 0.000 0.934 254 D HN 0.394 nan 8.370 nan 0.000 0.475 255 V N -2.208 117.543 119.914 -0.272 0.000 3.174 255 V HA 0.109 4.241 4.120 0.020 0.000 0.254 255 V C 2.054 178.025 176.094 -0.204 0.000 1.120 255 V CA 0.371 62.500 62.300 -0.286 0.000 1.114 255 V CB -0.403 31.093 31.823 -0.546 0.000 0.756 255 V HN 0.050 nan 8.190 nan 0.000 0.467 256 L N 0.892 122.004 121.223 -0.184 0.000 2.375 256 L HA 0.458 4.810 4.340 0.020 0.000 0.215 256 L C 1.846 178.666 176.870 -0.084 0.000 1.108 256 L CA 0.582 55.348 54.840 -0.123 0.000 0.830 256 L CB -0.317 41.675 42.059 -0.112 0.000 0.959 256 L HN 0.448 nan 8.230 nan 0.000 0.457 262 R N 2.068 122.573 120.500 0.009 0.000 2.513 262 R HA 0.725 5.077 4.340 0.020 0.000 0.301 262 R C -0.677 175.618 176.300 -0.008 0.000 0.968 262 R CA -0.699 55.408 56.100 0.012 0.000 0.872 262 R CB 2.220 32.541 30.300 0.034 0.000 1.177 262 R HN 0.362 nan 8.270 nan 0.000 0.444 263 R N 1.968 122.460 120.500 -0.013 0.000 2.855 263 R HA 0.498 4.850 4.340 0.020 0.000 0.266 263 R C -0.802 175.478 176.300 -0.033 0.000 1.034 263 R CA -1.001 55.074 56.100 -0.041 0.000 0.944 263 R CB 1.558 31.834 30.300 -0.041 0.000 1.219 263 R HN 0.411 nan 8.270 nan 0.000 0.474 264 M N 2.384 121.948 119.600 -0.059 0.000 2.235 264 M HA 0.366 4.858 4.480 0.020 0.000 0.351 264 M C -0.874 175.410 176.300 -0.027 0.000 1.178 264 M CA -0.518 54.760 55.300 -0.038 0.000 1.143 264 M CB 1.234 33.797 32.600 -0.061 0.000 1.530 264 M HN 0.621 nan 8.290 nan 0.000 0.461 265 V N 1.589 121.495 119.914 -0.013 0.000 3.049 265 V HA 0.652 4.784 4.120 0.020 0.000 0.309 265 V C -1.267 174.818 176.094 -0.015 0.000 1.148 265 V CA -0.922 61.370 62.300 -0.013 0.000 0.990 265 V CB 2.089 33.908 31.823 -0.006 0.000 1.039 265 V HN 0.911 nan 8.190 nan 0.000 0.430 266 E N 1.493 121.682 120.200 -0.018 0.000 2.171 266 E HA 0.726 5.088 4.350 0.020 0.000 0.271 266 E C -1.505 175.082 176.600 -0.021 0.000 0.916 266 E CA -0.793 55.593 56.400 -0.024 0.000 0.774 266 E CB 2.541 32.226 29.700 -0.025 0.000 1.128 266 E HN 0.610 nan 8.360 nan 0.000 0.403 267 V N 4.462 124.358 119.914 -0.029 0.000 2.482 267 V HA 0.300 4.432 4.120 0.020 0.000 0.295 267 V C -2.466 173.605 176.094 -0.037 0.000 1.026 267 V CA -2.036 60.250 62.300 -0.023 0.000 0.856 267 V CB 1.735 33.551 31.823 -0.012 0.000 1.001 267 V HN 0.561 nan 8.190 nan 0.000 0.424 268 P HA 0.341 nan 4.420 nan 0.000 0.280 268 P C -0.584 176.700 177.300 -0.026 0.000 1.244 268 P CA -0.414 62.669 63.100 -0.029 0.000 0.784 268 P CB 0.603 32.293 31.700 -0.017 0.000 0.913 269 I N 5.352 125.903 120.570 -0.032 0.000 2.347 269 I HA 0.151 4.333 4.170 0.020 0.000 0.294 269 I C -1.658 174.459 176.117 -0.000 0.000 1.090 269 I CA -2.469 58.821 61.300 -0.016 0.000 1.314 269 I CB -0.051 37.943 38.000 -0.010 0.000 1.423 269 I HN 0.194 nan 8.210 nan 0.000 0.503 270 P HA 0.156 nan 4.420 nan 0.000 0.274 270 P C -0.107 177.198 177.300 0.008 0.000 1.256 270 P CA -0.207 62.895 63.100 0.004 0.000 0.795 270 P CB 0.504 32.206 31.700 0.004 0.000 1.038 271 E N -0.342 119.862 120.200 0.007 0.000 2.366 271 E HA 0.385 4.746 4.350 0.020 0.000 0.266 271 E C 1.225 177.829 176.600 0.006 0.000 1.015 271 E CA -0.019 56.386 56.400 0.008 0.000 0.906 271 E CB -1.232 28.471 29.700 0.006 0.000 0.979 271 E HN 0.864 nan 8.360 nan 0.000 0.443 272 G N 1.870 110.674 108.800 0.007 0.000 2.137 272 G HA2 -0.201 3.771 3.960 0.020 0.000 0.237 272 G HA3 -0.201 3.771 3.960 0.020 0.000 0.237 272 G C 0.718 175.618 174.900 0.000 0.000 1.002 272 G CA 0.720 45.822 45.100 0.003 0.000 0.702 272 G HN 1.562 nan 8.290 nan 0.000 0.515 273 S N -0.502 115.200 115.700 0.004 0.000 2.579 273 S HA 0.352 4.834 4.470 0.020 0.000 0.275 273 S C 1.944 176.532 174.600 -0.019 0.000 1.345 273 S CA 0.747 58.945 58.200 -0.003 0.000 1.031 273 S CB 0.597 63.803 63.200 0.011 0.000 0.892 273 S HN 0.427 nan 8.310 nan 0.000 0.529 274 K N 2.325 122.694 120.400 -0.051 0.000 2.103 274 K HA -0.059 4.273 4.320 0.020 0.000 0.207 274 K C 1.303 177.845 176.600 -0.097 0.000 1.048 274 K CA 1.104 57.340 56.287 -0.085 0.000 0.930 274 K CB -0.230 32.183 32.500 -0.145 0.000 0.716 274 K HN 0.479 nan 8.250 nan 0.000 0.444 275 L N 1.170 122.344 121.223 -0.082 0.000 2.591 275 L HA 0.066 4.418 4.340 0.020 0.000 0.228 275 L C 0.755 177.658 176.870 0.055 0.000 1.133 275 L CA 0.641 55.463 54.840 -0.029 0.000 0.880 275 L CB -1.146 41.001 42.059 0.147 0.000 1.033 275 L HN 0.249 nan 8.230 nan 0.000 0.450 276 E N 1.129 121.359 120.200 0.050 0.000 2.311 276 E HA 0.231 4.593 4.350 0.020 0.000 0.247 276 E C 1.172 177.787 176.600 0.024 0.000 1.215 276 E CA 0.760 57.197 56.400 0.062 0.000 0.957 276 E CB -0.200 29.520 29.700 0.035 0.000 1.020 276 E HN 0.461 nan 8.360 nan 0.000 0.461 277 G N 2.745 111.562 108.800 0.028 0.000 2.380 277 G HA2 -0.228 3.744 3.960 0.020 0.000 0.197 277 G HA3 -0.228 3.744 3.960 0.020 0.000 0.197 277 G C 0.161 175.018 174.900 -0.071 0.000 1.001 277 G CA -0.114 44.976 45.100 -0.018 0.000 0.668 277 G HN 0.475 nan 8.290 nan 0.000 0.483 278 V N 1.739 121.574 119.914 -0.131 0.000 2.953 278 V HA 0.646 4.777 4.120 0.020 0.000 0.304 278 V C 1.029 176.874 176.094 -0.415 0.000 1.073 278 V CA 0.204 62.361 62.300 -0.239 0.000 1.064 278 V CB 1.595 33.257 31.823 -0.268 0.000 1.047 278 V HN 0.351 nan 8.190 nan 0.000 0.478 279 S N 1.117 116.611 115.700 -0.344 0.000 2.730 279 S HA 0.348 4.830 4.470 0.020 0.000 0.284 279 S C 1.107 175.442 174.600 -0.441 0.000 1.153 279 S CA -0.671 57.341 58.200 -0.314 0.000 0.995 279 S CB 1.752 64.883 63.200 -0.115 0.000 1.058 279 S HN 0.443 nan 8.310 nan 0.000 0.552 280 V N 1.284 121.101 119.914 -0.163 0.000 2.307 280 V HA -0.123 4.009 4.120 0.020 0.000 0.245 280 V C 2.230 178.334 176.094 0.017 0.000 1.045 280 V CA 1.484 63.797 62.300 0.022 0.000 1.024 280 V CB -0.732 31.218 31.823 0.213 0.000 0.651 280 V HN 0.687 nan 8.190 nan 0.000 0.449 281 L N 0.695 121.924 121.223 0.010 0.000 1.989 281 L HA -0.204 4.148 4.340 0.020 0.000 0.211 281 L C 2.065 178.937 176.870 0.003 0.000 1.071 281 L CA 2.216 57.066 54.840 0.017 0.000 0.749 281 L CB -1.049 41.017 42.059 0.012 0.000 0.890 281 L HN 0.298 nan 8.230 nan 0.000 0.431 282 D N -0.368 120.010 120.400 -0.036 0.000 2.117 282 D HA -0.096 4.556 4.640 0.020 0.000 0.198 282 D C 2.199 178.501 176.300 0.003 0.000 0.982 282 D CA 1.460 55.443 54.000 -0.029 0.000 0.828 282 D CB -0.218 40.544 40.800 -0.063 0.000 0.967 282 D HN 0.491 nan 8.370 nan 0.000 0.464 283 A N 0.660 123.456 122.820 -0.040 0.000 1.933 283 A HA -0.179 4.152 4.320 0.020 0.000 0.218 283 A C 0.878 178.594 177.584 0.220 0.000 1.175 283 A CA 1.261 53.356 52.037 0.096 0.000 0.628 283 A CB -0.371 18.616 19.000 -0.021 0.000 0.814 283 A HN 0.156 nan 8.150 nan 0.000 0.444 284 D N -0.996 119.486 120.400 0.136 0.000 2.745 284 D HA -0.183 4.469 4.640 0.020 0.000 0.225 284 D C 0.674 177.047 176.300 0.122 0.000 1.212 284 D CA 0.756 54.826 54.000 0.116 0.000 0.632 284 D CB -1.378 39.461 40.800 0.065 0.000 0.994 284 D HN 0.569 nan 8.370 nan 0.000 0.407 285 I N -0.402 120.297 120.570 0.215 0.000 2.264 285 I HA -0.312 3.870 4.170 0.020 0.000 0.248 285 I C 2.190 178.365 176.117 0.097 0.000 1.111 285 I CA 1.160 62.578 61.300 0.196 0.000 1.382 285 I CB -0.315 37.875 38.000 0.315 0.000 1.060 285 I HN 0.314 nan 8.210 nan 0.000 0.418 286 H N 1.234 120.330 119.070 0.043 0.000 2.321 286 H HA -0.190 4.378 4.556 0.020 0.000 0.300 286 H C 1.869 177.187 175.328 -0.016 0.000 1.087 286 H CA 1.903 57.960 56.048 0.015 0.000 1.319 286 H CB -0.095 29.679 29.762 0.021 0.000 1.379 286 H HN 0.236 nan 8.280 nan 0.000 0.501 287 D N -0.635 119.715 120.400 -0.083 0.000 2.183 287 D HA -0.099 4.553 4.640 0.020 0.000 0.203 287 D C 2.246 178.442 176.300 -0.173 0.000 0.969 287 D CA 1.189 55.104 54.000 -0.142 0.000 0.842 287 D CB 0.212 40.986 40.800 -0.043 0.000 0.957 287 D HN 0.287 nan 8.370 nan 0.000 0.484 288 V N 0.947 120.745 119.914 -0.192 0.000 2.407 288 V HA -0.138 3.994 4.120 0.020 0.000 0.245 288 V C 2.595 178.529 176.094 -0.268 0.000 1.041 288 V CA 2.087 64.214 62.300 -0.289 0.000 1.040 288 V CB -0.342 31.142 31.823 -0.566 0.000 0.671 288 V HN 0.320 nan 8.190 nan 0.000 0.455 289 T N -3.876 110.545 114.554 -0.222 0.000 3.000 289 T HA 0.364 4.726 4.350 0.020 0.000 0.248 289 T C 1.628 176.252 174.700 -0.128 0.000 1.034 289 T CA 1.137 63.152 62.100 -0.141 0.000 1.060 289 T CB 0.941 69.773 68.868 -0.059 0.000 0.983 289 T HN 0.913 nan 8.240 nan 0.000 0.482 290 G N 0.936 109.610 108.800 -0.211 0.000 2.195 290 G HA2 -0.222 3.750 3.960 0.020 0.000 0.246 290 G HA3 -0.222 3.750 3.960 0.020 0.000 0.246 290 G C 0.074 174.923 174.900 -0.085 0.000 0.984 290 G CA -0.032 44.898 45.100 -0.284 0.000 0.633 290 G HN 0.731 nan 8.290 nan 0.000 0.525 291 V N 2.912 122.844 119.914 0.030 0.000 2.530 291 V HA 0.468 4.600 4.120 0.020 0.000 0.282 291 V C 1.038 177.304 176.094 0.286 0.000 1.048 291 V CA -0.652 61.726 62.300 0.129 0.000 0.997 291 V CB 1.626 33.498 31.823 0.083 0.000 0.987 291 V HN 0.374 nan 8.190 nan 0.000 0.477 292 I N 6.462 127.182 120.570 0.250 0.000 2.371 292 I HA 0.274 4.456 4.170 0.020 0.000 0.290 292 I C -0.271 175.884 176.117 0.063 0.000 1.028 292 I CA -0.200 61.175 61.300 0.126 0.000 1.345 292 I CB 1.138 39.128 38.000 -0.017 0.000 1.407 292 I HN 0.357 nan 8.210 nan 0.000 0.501 293 I N 8.828 129.421 120.570 0.038 0.000 2.322 293 I HA 0.081 4.263 4.170 0.020 0.000 0.292 293 I C 1.396 177.503 176.117 -0.017 0.000 1.060 293 I CA -0.141 61.166 61.300 0.013 0.000 1.309 293 I CB 0.694 38.706 38.000 0.020 0.000 1.415 293 I HN 0.570 nan 8.210 nan 0.000 0.492 294 I N 2.671 123.234 120.570 -0.011 0.000 3.030 294 I HA 0.440 4.622 4.170 0.020 0.000 0.270 294 I C 0.838 176.933 176.117 -0.037 0.000 1.211 294 I CA 0.251 61.544 61.300 -0.012 0.000 1.479 294 I CB 0.212 38.232 38.000 0.033 0.000 1.105 294 I HN 0.535 nan 8.210 nan 0.000 0.447 295 G N 0.339 109.102 108.800 -0.062 0.000 2.451 295 G HA2 0.518 4.490 3.960 0.020 0.000 0.292 295 G HA3 0.518 4.490 3.960 0.020 0.000 0.292 295 G C -1.856 172.957 174.900 -0.145 0.000 1.427 295 G CA -0.416 44.625 45.100 -0.099 0.000 0.792 295 G HN -0.121 nan 8.290 nan 0.000 0.498 296 V N -0.003 119.798 119.914 -0.188 0.000 2.531 296 V HA 0.766 4.898 4.120 0.020 0.000 0.301 296 V C 0.615 176.639 176.094 -0.116 0.000 1.034 296 V CA -0.079 62.097 62.300 -0.207 0.000 0.865 296 V CB 1.802 33.407 31.823 -0.364 0.000 0.995 296 V HN 1.294 nan 8.190 nan 0.000 0.424 297 G N 3.725 112.480 108.800 -0.075 0.000 2.335 297 G HA2 0.661 4.633 3.960 0.020 0.000 0.314 297 G HA3 0.661 4.633 3.960 0.020 0.000 0.314 297 G C -0.570 174.328 174.900 -0.004 0.000 1.129 297 G CA -0.506 44.575 45.100 -0.032 0.000 0.912 297 G HN 0.660 nan 8.290 nan 0.000 0.443 298 R N 2.355 122.870 120.500 0.026 0.000 2.514 298 R HA 0.546 4.898 4.340 0.020 0.000 0.296 298 R C 0.981 177.303 176.300 0.037 0.000 1.012 298 R CA 0.412 56.541 56.100 0.048 0.000 0.897 298 R CB 1.152 31.515 30.300 0.105 0.000 1.184 298 R HN 1.103 nan 8.270 nan 0.000 0.440 299 G N 2.180 110.995 108.800 0.025 0.000 5.452 299 G HA2 -0.476 3.496 3.960 0.020 0.000 0.310 299 G HA3 -0.476 3.496 3.960 0.020 0.000 0.310 299 G C 0.380 175.286 174.900 0.011 0.000 1.392 299 G CA 1.157 46.268 45.100 0.018 0.000 0.942 299 G HN 0.887 nan 8.290 nan 0.000 0.776 300 D N 0.186 120.594 120.400 0.013 0.000 2.738 300 D HA 0.502 5.154 4.640 0.020 0.000 0.345 300 D C 0.152 176.458 176.300 0.010 0.000 1.465 300 D CA 1.007 55.011 54.000 0.007 0.000 0.935 300 D CB -0.074 40.729 40.800 0.005 0.000 1.543 300 D HN 0.714 nan 8.370 nan 0.000 0.399 301 E N -0.376 119.834 120.200 0.017 0.000 2.227 301 E HA 0.688 5.050 4.350 0.020 0.000 0.268 301 E C -1.271 175.338 176.600 0.015 0.000 0.907 301 E CA -0.895 55.517 56.400 0.020 0.000 0.786 301 E CB 3.055 32.775 29.700 0.033 0.000 1.191 301 E HN 0.282 nan 8.360 nan 0.000 0.411 302 L N 3.953 125.180 121.223 0.007 0.000 2.305 302 L HA 0.387 4.738 4.340 0.020 0.000 0.284 302 L C -1.465 175.396 176.870 -0.014 0.000 1.013 302 L CA -0.506 54.328 54.840 -0.010 0.000 0.819 302 L CB 0.996 43.048 42.059 -0.012 0.000 1.227 302 L HN 0.452 nan 8.230 nan 0.000 0.417 303 I N 6.895 127.439 120.570 -0.043 0.000 2.291 303 I HA 0.266 4.448 4.170 0.020 0.000 0.290 303 I C 0.226 176.284 176.117 -0.098 0.000 1.050 303 I CA -0.217 61.045 61.300 -0.063 0.000 1.245 303 I CB 0.712 38.639 38.000 -0.122 0.000 1.405 303 I HN 0.559 nan 8.210 nan 0.000 0.478 304 I N 5.627 126.163 120.570 -0.056 0.000 2.441 304 I HA 0.057 4.239 4.170 0.020 0.000 0.287 304 I C 0.408 176.490 176.117 -0.059 0.000 1.049 304 I CA -0.097 61.171 61.300 -0.053 0.000 1.381 304 I CB 0.310 38.294 38.000 -0.028 0.000 1.409 304 I HN 0.588 nan 8.210 nan 0.000 0.523 305 D N 5.888 126.247 120.400 -0.067 0.000 3.082 305 D HA -0.118 4.534 4.640 0.020 0.000 0.234 305 D C -2.342 173.922 176.300 -0.059 0.000 1.159 305 D CA -0.156 53.812 54.000 -0.055 0.000 0.875 305 D CB -0.212 40.566 40.800 -0.037 0.000 0.946 305 D HN 0.153 nan 8.370 nan 0.000 0.411 306 P HA 0.144 nan 4.420 nan 0.000 0.264 306 P C -2.230 175.086 177.300 0.027 0.000 1.183 306 P CA -0.649 62.358 63.100 -0.155 0.000 0.763 306 P CB 0.386 31.843 31.700 -0.404 0.000 0.807 307 P HA 0.010 nan 4.420 nan 0.000 0.272 307 P C 1.330 178.713 177.300 0.139 0.000 1.248 307 P CA -0.037 63.136 63.100 0.123 0.000 0.799 307 P CB 0.426 32.212 31.700 0.144 0.000 0.997 308 R N 1.023 121.580 120.500 0.094 0.000 2.092 308 R HA -0.116 4.236 4.340 0.020 0.000 0.231 308 R C 1.389 177.738 176.300 0.082 0.000 1.119 308 R CA 1.999 58.146 56.100 0.078 0.000 0.970 308 R CB -1.884 28.445 30.300 0.047 0.000 0.864 308 R HN 0.566 nan 8.270 nan 0.000 0.440 309 D N -1.349 119.102 120.400 0.084 0.000 2.363 309 D HA -0.008 4.644 4.640 0.020 0.000 0.226 309 D C -0.223 176.123 176.300 0.076 0.000 1.020 309 D CA 0.017 54.051 54.000 0.057 0.000 0.892 309 D CB -0.255 40.565 40.800 0.034 0.000 0.900 309 D HN 0.552 nan 8.370 nan 0.000 0.531 310 Y N 1.647 121.972 120.300 0.041 0.000 2.597 310 Y HA -0.043 4.518 4.550 0.020 0.000 0.336 310 Y C 0.205 176.147 175.900 0.070 0.000 1.216 310 Y CA 0.398 58.545 58.100 0.079 0.000 1.463 310 Y CB 0.592 39.134 38.460 0.135 0.000 1.303 310 Y HN -0.313 nan 8.280 nan 0.000 0.576 311 S N 6.632 122.260 115.700 -0.119 0.000 2.530 311 S HA 0.403 4.885 4.470 0.020 0.000 0.322 311 S C -0.858 173.898 174.600 0.260 0.000 1.085 311 S CA -0.748 57.459 58.200 0.012 0.000 1.096 311 S CB 0.226 63.370 63.200 -0.094 0.000 0.988 311 S HN 0.557 nan 8.310 nan 0.000 0.466 312 F N 2.276 122.307 119.950 0.135 0.000 2.607 312 F HA 0.375 4.914 4.527 0.020 0.000 0.374 312 F C 1.371 177.204 175.800 0.057 0.000 1.104 312 F CA -0.537 57.545 58.000 0.137 0.000 1.296 312 F CB 0.356 39.405 39.000 0.081 0.000 1.085 312 F HN 0.585 nan 8.300 nan 0.000 0.584 313 R N 2.000 122.645 120.500 0.243 0.000 2.795 313 R HA 0.751 5.103 4.340 0.020 0.000 0.275 313 R C -0.723 175.628 176.300 0.086 0.000 0.981 313 R CA -0.464 55.709 56.100 0.121 0.000 0.917 313 R CB 0.906 31.253 30.300 0.077 0.000 1.202 313 R HN 0.910 nan 8.270 nan 0.000 0.469 314 A N -0.131 122.722 122.820 0.055 0.000 2.520 314 A HA 0.501 4.833 4.320 0.020 0.000 0.235 314 A C 1.728 179.328 177.584 0.026 0.000 1.065 314 A CA 1.259 53.317 52.037 0.034 0.000 0.764 314 A CB -0.419 18.595 19.000 0.023 0.000 1.002 314 A HN 2.660 nan 8.150 nan 0.000 0.502 315 G N 1.421 110.229 108.800 0.014 0.000 2.299 315 G HA2 -0.215 3.757 3.960 0.020 0.000 0.237 315 G HA3 -0.215 3.757 3.960 0.020 0.000 0.237 315 G C 0.101 175.003 174.900 0.003 0.000 1.027 315 G CA 0.403 45.508 45.100 0.009 0.000 0.619 315 G HN 0.874 nan 8.290 nan 0.000 0.513 316 D N 1.086 121.490 120.400 0.007 0.000 2.419 316 D HA 0.409 5.060 4.640 0.020 0.000 0.236 316 D C 0.753 177.023 176.300 -0.049 0.000 1.165 316 D CA 0.355 54.349 54.000 -0.011 0.000 0.882 316 D CB 0.537 41.328 40.800 -0.015 0.000 1.201 316 D HN 0.205 nan 8.370 nan 0.000 0.443 317 I N 2.888 123.421 120.570 -0.061 0.000 2.389 317 I HA 0.208 4.390 4.170 0.020 0.000 0.288 317 I C -0.124 175.928 176.117 -0.108 0.000 0.999 317 I CA -0.649 60.610 61.300 -0.070 0.000 1.129 317 I CB 1.147 39.119 38.000 -0.046 0.000 1.288 317 I HN 0.125 nan 8.210 nan 0.000 0.444 318 I N 6.919 127.414 120.570 -0.126 0.000 2.342 318 I HA 0.239 4.421 4.170 0.020 0.000 0.291 318 I C -0.039 176.026 176.117 -0.087 0.000 1.010 318 I CA -0.708 60.502 61.300 -0.150 0.000 1.308 318 I CB 1.218 39.112 38.000 -0.175 0.000 1.400 318 I HN 0.235 nan 8.210 nan 0.000 0.488 319 L N 6.366 127.542 121.223 -0.078 0.000 2.272 319 L HA 0.715 5.067 4.340 0.020 0.000 0.289 319 L C 0.534 177.390 176.870 -0.022 0.000 1.032 319 L CA 0.175 54.991 54.840 -0.040 0.000 0.810 319 L CB 1.418 43.458 42.059 -0.032 0.000 1.205 319 L HN 0.732 nan 8.230 nan 0.000 0.422 320 G N 3.475 112.274 108.800 -0.002 0.000 2.694 320 G HA2 0.782 4.754 3.960 0.020 0.000 0.290 320 G HA3 0.782 4.754 3.960 0.020 0.000 0.290 320 G C -1.431 173.490 174.900 0.035 0.000 1.386 320 G CA -0.468 44.646 45.100 0.023 0.000 0.872 320 G HN 0.351 nan 8.290 nan 0.000 0.475 321 I N 0.491 121.096 120.570 0.058 0.000 2.436 321 I HA 0.734 4.916 4.170 0.020 0.000 0.289 321 I C 0.472 176.630 176.117 0.068 0.000 1.010 321 I CA -0.391 60.946 61.300 0.062 0.000 1.098 321 I CB 2.183 40.243 38.000 0.101 0.000 1.266 321 I HN 0.851 nan 8.210 nan 0.000 0.434 322 G N 4.544 113.372 108.800 0.047 0.000 2.495 322 G HA2 0.439 4.410 3.960 0.020 0.000 0.294 322 G HA3 0.439 4.410 3.960 0.020 0.000 0.294 322 G C -1.753 173.162 174.900 0.026 0.000 1.397 322 G CA -0.826 44.301 45.100 0.045 0.000 0.790 322 G HN 0.397 nan 8.290 nan 0.000 0.486 323 K N 0.412 120.824 120.400 0.020 0.000 2.090 323 K HA 0.452 4.784 4.320 0.020 0.000 0.250 323 K C -1.665 174.940 176.600 0.008 0.000 1.004 323 K CA -1.616 54.678 56.287 0.011 0.000 0.919 323 K CB 1.601 34.106 32.500 0.008 0.000 1.045 323 K HN 0.073 nan 8.250 nan 0.000 0.471 324 P HA -0.268 nan 4.420 nan 0.000 0.216 324 P C 1.158 178.461 177.300 0.005 0.000 1.153 324 P CA 1.937 65.039 63.100 0.004 0.000 0.858 324 P CB 0.183 31.884 31.700 0.003 0.000 0.789 325 E N 0.417 120.618 120.200 0.002 0.000 2.072 325 E HA -0.246 4.116 4.350 0.020 0.000 0.191 325 E C 1.829 178.428 176.600 -0.002 0.000 0.985 325 E CA 1.536 57.935 56.400 -0.000 0.000 0.801 325 E CB -1.524 28.173 29.700 -0.005 0.000 0.750 325 E HN 0.485 nan 8.360 nan 0.000 0.452 326 E N -0.124 120.074 120.200 -0.003 0.000 2.150 326 E HA -0.086 4.276 4.350 0.020 0.000 0.193 326 E C 2.153 178.758 176.600 0.009 0.000 0.985 326 E CA 0.903 57.298 56.400 -0.007 0.000 0.814 326 E CB -0.080 29.615 29.700 -0.008 0.000 0.752 326 E HN 0.441 nan 8.360 nan 0.000 0.466 327 I N 1.252 121.831 120.570 0.014 0.000 2.252 327 I HA -0.183 3.998 4.170 0.020 0.000 0.245 327 I C 2.244 178.376 176.117 0.026 0.000 1.102 327 I CA 1.254 62.567 61.300 0.021 0.000 1.385 327 I CB -0.929 37.081 38.000 0.015 0.000 1.064 327 I HN 0.039 nan 8.210 nan 0.000 0.414 328 E N 1.138 121.349 120.200 0.020 0.000 2.077 328 E HA -0.197 4.165 4.350 0.020 0.000 0.193 328 E C 2.539 179.159 176.600 0.034 0.000 0.989 328 E CA 2.027 58.441 56.400 0.023 0.000 0.800 328 E CB -0.258 29.451 29.700 0.016 0.000 0.746 328 E HN 0.420 nan 8.360 nan 0.000 0.452 329 R N 0.399 120.914 120.500 0.025 0.000 2.105 329 R HA -0.086 4.266 4.340 0.020 0.000 0.239 329 R C 2.268 178.614 176.300 0.077 0.000 1.135 329 R CA 1.648 57.765 56.100 0.028 0.000 0.967 329 R CB -1.551 28.741 30.300 -0.014 0.000 0.861 329 R HN 0.273 nan 8.270 nan 0.000 0.442 330 L N 0.727 121.998 121.223 0.079 0.000 2.056 330 L HA -0.035 4.316 4.340 0.020 0.000 0.207 330 L C 2.231 179.183 176.870 0.137 0.000 1.078 330 L CA 2.103 57.025 54.840 0.137 0.000 0.749 330 L CB -0.380 41.737 42.059 0.097 0.000 0.901 330 L HN 0.400 nan 8.230 nan 0.000 0.433 331 K N -0.408 120.042 120.400 0.083 0.000 2.063 331 K HA -0.185 4.147 4.320 0.020 0.000 0.208 331 K C 1.935 178.579 176.600 0.074 0.000 1.048 331 K CA 2.088 58.412 56.287 0.062 0.000 0.928 331 K CB -0.378 32.146 32.500 0.040 0.000 0.713 331 K HN 0.538 nan 8.250 nan 0.000 0.442 332 N N -0.502 118.251 118.700 0.090 0.000 2.270 332 N HA -0.144 4.608 4.740 0.020 0.000 0.181 332 N C 1.603 177.201 175.510 0.146 0.000 1.016 332 N CA 0.393 53.499 53.050 0.094 0.000 0.870 332 N CB -0.031 38.506 38.487 0.084 0.000 0.979 332 N HN 0.142 nan 8.380 nan 0.000 0.431 333 Y N 0.851 121.170 120.300 0.032 0.000 2.509 333 Y HA 0.020 4.581 4.550 0.019 0.000 0.293 333 Y C 1.617 177.554 175.900 0.061 0.000 1.133 333 Y CA 0.661 58.788 58.100 0.044 0.000 1.283 333 Y CB 0.125 38.615 38.460 0.050 0.000 1.001 333 Y HN -0.000 nan 8.280 nan 0.000 0.555 334 I N -0.900 119.697 120.570 0.045 0.000 4.035 334 I HA 0.056 4.238 4.170 0.020 0.000 0.321 334 I C 1.083 177.194 176.117 -0.009 0.000 1.289 334 I CA 0.200 61.490 61.300 -0.016 0.000 1.236 334 I CB -0.273 37.742 38.000 0.026 0.000 1.076 334 I HN 0.093 nan 8.210 nan 0.000 0.418 335 S N 1.263 116.970 115.700 0.011 0.000 2.563 335 S HA 0.403 4.885 4.470 0.020 0.000 0.269 335 S C 0.475 175.074 174.600 -0.001 0.000 1.364 335 S CA -0.309 57.897 58.200 0.010 0.000 1.010 335 S CB 0.552 63.764 63.200 0.021 0.000 0.877 335 S HN 0.298 nan 8.310 nan 0.000 0.549 336 A N 1.385 124.207 122.820 0.002 0.000 2.316 336 A HA 0.565 4.896 4.320 0.020 0.000 0.284 336 A C 0.239 177.824 177.584 0.002 0.000 1.115 336 A CA -0.917 51.120 52.037 0.000 0.000 0.812 336 A CB -0.001 19.001 19.000 0.003 0.000 1.064 336 A HN 0.881 nan 8.150 nan 0.000 0.489 337 L N 2.953 124.175 121.223 -0.001 0.000 2.399 337 L HA 0.334 4.686 4.340 0.020 0.000 0.257 337 L C -0.406 176.465 176.870 0.003 0.000 1.236 337 L CA -0.324 54.517 54.840 0.001 0.000 1.144 337 L CB -0.638 41.420 42.059 -0.001 0.000 1.379 337 L HN 0.544 nan 8.230 nan 0.000 0.414 338 V N 0.165 120.082 119.914 0.004 0.000 2.709 338 V HA 0.691 4.823 4.120 0.020 0.000 0.308 338 V C -1.514 174.584 176.094 0.006 0.000 1.062 338 V CA -1.379 60.924 62.300 0.005 0.000 0.901 338 V CB 1.137 32.963 31.823 0.005 0.000 1.003 338 V HN 0.462 nan 8.190 nan 0.000 0.425 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 63.103 63.100 0.006 0.000 0.800 339 P CB 0.000 31.703 31.700 0.005 0.000 0.726