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 2f5t_1_X DATA FIRST_RESID 110 DATA SEQUENCE AIWRSRSFDE AIEMFRESLY SAKNEVIVVT PSEFFETIRE DLIKTLERGV DATA SEQUENCE TVSLYIDKIP DLSEFKGKGN FFVRQFYKLN HLIGMTDGKE VVTIQNATFD DATA SEQUENCE SIGPPSFKST YPEIIFSQYS LIIEIFKEST LEKEIIGNPK DIRFFAMFHA DATA SEQUENCE VDFVKNHLKN RNIYAEITGK NLESGRLETL TGRVVGYTLS LREAVNNIHL DATA SEQUENCE ETENGVVKVG GMFAVIEDYE STEIKFIMGG SRS 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 110 A HA 0.000 nan 4.320 nan 0.000 0.244 110 A C 0.000 177.225 177.584 -0.598 0.000 1.274 110 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 110 A CB 0.000 19.030 19.000 0.050 0.000 0.831 111 I N 0.754 121.092 120.570 -0.385 0.000 2.389 111 I HA 0.448 4.619 4.170 0.001 0.000 0.288 111 I C -0.727 175.420 176.117 0.049 0.000 0.999 111 I CA -0.142 61.030 61.300 -0.214 0.000 1.129 111 I CB 1.669 39.526 38.000 -0.239 0.000 1.288 111 I HN 0.790 nan 8.210 nan 0.000 0.444 112 W N 7.782 129.055 121.300 -0.045 0.000 2.520 112 W HA 0.631 5.292 4.660 0.002 0.000 0.323 112 W C -0.834 175.716 176.519 0.051 0.000 1.062 112 W CA -0.549 56.797 57.345 0.001 0.000 1.215 112 W CB 1.032 30.491 29.460 -0.001 0.000 1.340 112 W HN 0.373 nan 8.180 nan 0.000 0.516 113 R N 4.281 124.330 120.500 -0.751 0.000 2.750 113 R HA 0.701 5.042 4.340 0.001 0.000 0.281 113 R C -1.082 174.502 176.300 -1.193 0.000 0.972 113 R CA -1.054 54.627 56.100 -0.698 0.000 0.912 113 R CB 2.255 32.370 30.300 -0.308 0.000 1.187 113 R HN 0.430 nan 8.270 nan 0.000 0.464 114 S N 0.091 115.283 115.700 -0.847 0.000 2.579 114 S HA 0.461 4.932 4.470 0.001 0.000 0.272 114 S C -0.620 173.855 174.600 -0.209 0.000 1.141 114 S CA -0.766 57.097 58.200 -0.562 0.000 0.843 114 S CB 1.345 64.203 63.200 -0.570 0.000 1.122 114 S HN 0.567 nan 8.310 nan 0.000 0.468 115 R N 1.451 121.888 120.500 -0.106 0.000 2.613 115 R HA 0.281 4.622 4.340 0.001 0.000 0.361 115 R C -0.265 176.055 176.300 0.033 0.000 1.072 115 R CA -0.109 55.980 56.100 -0.019 0.000 1.089 115 R CB 0.267 30.559 30.300 -0.014 0.000 1.343 115 R HN 0.465 nan 8.270 nan 0.000 0.571 116 S N 0.054 115.783 115.700 0.049 0.000 2.498 116 S HA 0.221 4.692 4.470 0.001 0.000 0.317 116 S C 0.618 175.303 174.600 0.142 0.000 1.090 116 S CA -0.653 57.609 58.200 0.102 0.000 1.089 116 S CB 0.651 63.907 63.200 0.093 0.000 0.997 116 S HN 0.230 nan 8.310 nan 0.000 0.470 117 F N 4.453 124.415 119.950 0.020 0.000 2.126 117 F HA -0.079 4.449 4.527 0.001 0.000 0.299 117 F C 1.602 177.408 175.800 0.011 0.000 1.096 117 F CA 2.022 60.018 58.000 -0.007 0.000 1.255 117 F CB -0.105 38.880 39.000 -0.026 0.000 0.997 117 F HN 0.634 nan 8.300 nan 0.000 0.479 118 D N 0.226 120.695 120.400 0.116 0.000 2.104 118 D HA -0.217 4.424 4.640 0.001 0.000 0.194 118 D C 2.207 178.496 176.300 -0.018 0.000 0.994 118 D CA 1.618 55.635 54.000 0.028 0.000 0.830 118 D CB -0.525 40.328 40.800 0.089 0.000 0.959 118 D HN 0.485 nan 8.370 nan 0.000 0.452 119 E N 0.209 120.449 120.200 0.065 0.000 2.051 119 E HA -0.156 4.195 4.350 0.001 0.000 0.192 119 E C 2.018 178.717 176.600 0.166 0.000 0.991 119 E CA 0.976 57.465 56.400 0.148 0.000 0.799 119 E CB 0.007 29.873 29.700 0.276 0.000 0.748 119 E HN 0.175 nan 8.360 nan 0.000 0.449 120 A N 1.282 124.195 122.820 0.154 0.000 1.908 120 A HA -0.184 4.136 4.320 0.001 0.000 0.218 120 A C 2.108 179.620 177.584 -0.119 0.000 1.181 120 A CA 1.187 53.289 52.037 0.109 0.000 0.627 120 A CB -0.500 18.497 19.000 -0.004 0.000 0.818 120 A HN 0.285 nan 8.150 nan 0.000 0.445 121 I N 0.046 120.416 120.570 -0.332 0.000 2.286 121 I HA -0.159 4.012 4.170 0.001 0.000 0.248 121 I C 2.327 178.388 176.117 -0.092 0.000 1.115 121 I CA 1.275 62.382 61.300 -0.322 0.000 1.392 121 I CB -1.268 36.437 38.000 -0.493 0.000 1.065 121 I HN 0.334 nan 8.210 nan 0.000 0.418 122 E N 0.134 120.274 120.200 -0.101 0.000 2.110 122 E HA -0.180 4.171 4.350 0.001 0.000 0.193 122 E C 2.204 178.718 176.600 -0.144 0.000 0.988 122 E CA 1.027 57.369 56.400 -0.095 0.000 0.804 122 E CB -0.200 29.447 29.700 -0.089 0.000 0.745 122 E HN 0.323 nan 8.360 nan 0.000 0.458 123 M N -0.407 119.063 119.600 -0.217 0.000 2.175 123 M HA -0.094 4.387 4.480 0.001 0.000 0.264 123 M C 2.233 178.433 176.300 -0.167 0.000 1.063 123 M CA 0.904 55.992 55.300 -0.353 0.000 1.119 123 M CB -1.149 31.007 32.600 -0.740 0.000 1.377 123 M HN 0.080 nan 8.290 nan 0.000 0.415 124 F N 1.384 121.210 119.950 -0.206 0.000 2.095 124 F HA -0.234 4.294 4.527 0.001 0.000 0.298 124 F C 2.466 178.204 175.800 -0.104 0.000 1.104 124 F CA 1.802 59.718 58.000 -0.139 0.000 1.232 124 F CB -0.222 38.694 39.000 -0.141 0.000 0.987 124 F HN 0.047 nan 8.300 nan 0.000 0.475 125 R N 0.255 120.784 120.500 0.049 0.000 2.081 125 R HA -0.164 4.176 4.340 0.001 0.000 0.235 125 R C 2.160 178.392 176.300 -0.113 0.000 1.131 125 R CA 1.895 57.970 56.100 -0.040 0.000 0.960 125 R CB -0.539 29.762 30.300 0.001 0.000 0.856 125 R HN 0.446 nan 8.270 nan 0.000 0.436 126 E N -0.057 120.059 120.200 -0.140 0.000 2.106 126 E HA -0.157 4.194 4.350 0.001 0.000 0.192 126 E C 2.003 178.547 176.600 -0.094 0.000 0.984 126 E CA 1.141 57.462 56.400 -0.133 0.000 0.806 126 E CB -0.036 29.553 29.700 -0.186 0.000 0.750 126 E HN 0.147 nan 8.360 nan 0.000 0.458 127 S N 0.416 116.014 115.700 -0.171 0.000 2.355 127 S HA -0.133 4.338 4.470 0.001 0.000 0.222 127 S C 1.921 176.419 174.600 -0.170 0.000 1.031 127 S CA 0.735 58.829 58.200 -0.176 0.000 0.993 127 S CB -0.055 63.014 63.200 -0.218 0.000 0.859 127 S HN 0.060 nan 8.310 nan 0.000 0.453 128 L N 0.559 121.631 121.223 -0.253 0.000 2.079 128 L HA -0.026 4.315 4.340 0.001 0.000 0.210 128 L C 2.163 178.997 176.870 -0.059 0.000 1.081 128 L CA 1.722 56.444 54.840 -0.198 0.000 0.752 128 L CB -1.136 40.761 42.059 -0.271 0.000 0.896 128 L HN 0.481 nan 8.230 nan 0.000 0.433 129 Y N -0.092 120.116 120.300 -0.153 0.000 2.333 129 Y HA -0.253 4.298 4.550 0.002 0.000 0.290 129 Y C 2.694 178.535 175.900 -0.099 0.000 1.144 129 Y CA 1.385 59.419 58.100 -0.111 0.000 1.228 129 Y CB -0.144 38.253 38.460 -0.105 0.000 0.985 129 Y HN 0.341 nan 8.280 nan 0.000 0.542 130 S N -0.190 115.491 115.700 -0.033 0.000 2.562 130 S HA 0.250 4.721 4.470 0.001 0.000 0.221 130 S C 1.072 175.596 174.600 -0.126 0.000 0.975 130 S CA -0.022 58.122 58.200 -0.094 0.000 0.918 130 S CB -0.713 62.455 63.200 -0.053 0.000 0.772 130 S HN 0.402 nan 8.310 nan 0.000 0.531 131 A N 1.585 124.333 122.820 -0.121 0.000 2.462 131 A HA 0.484 4.805 4.320 0.001 0.000 0.243 131 A C 1.070 178.592 177.584 -0.104 0.000 1.076 131 A CA -0.411 51.568 52.037 -0.097 0.000 0.773 131 A CB 0.373 19.332 19.000 -0.068 0.000 1.010 131 A HN 0.280 nan 8.150 nan 0.000 0.493 132 K N 1.143 121.495 120.400 -0.080 0.000 2.399 132 K HA 0.114 4.434 4.320 0.001 0.000 0.196 132 K C 0.523 177.087 176.600 -0.061 0.000 1.117 132 K CA 0.581 56.821 56.287 -0.079 0.000 0.965 132 K CB 0.282 32.738 32.500 -0.073 0.000 0.983 132 K HN 0.716 nan 8.250 nan 0.000 0.531 133 N N 0.345 119.029 118.700 -0.027 0.000 2.742 133 N HA 0.018 4.759 4.740 0.001 0.000 0.233 133 N C -0.254 175.255 175.510 -0.001 0.000 1.033 133 N CA 0.290 53.328 53.050 -0.019 0.000 0.993 133 N CB 1.498 40.000 38.487 0.024 0.000 1.544 133 N HN 0.128 nan 8.380 nan 0.000 0.459 134 E N 0.428 120.712 120.200 0.142 0.000 2.375 134 E HA 0.400 4.751 4.350 0.001 0.000 0.280 134 E C -1.826 174.973 176.600 0.332 0.000 0.972 134 E CA -0.396 56.109 56.400 0.175 0.000 0.782 134 E CB 2.271 32.043 29.700 0.119 0.000 1.229 134 E HN -0.239 nan 8.360 nan 0.000 0.439 135 V N 4.399 124.458 119.914 0.241 0.000 2.540 135 V HA 0.481 4.601 4.120 0.001 0.000 0.302 135 V C -0.049 176.234 176.094 0.314 0.000 1.035 135 V CA -0.691 61.773 62.300 0.273 0.000 0.873 135 V CB 1.518 33.411 31.823 0.117 0.000 0.992 135 V HN 0.597 nan 8.190 nan 0.000 0.428 136 I N 4.405 125.218 120.570 0.406 0.000 2.336 136 I HA 0.518 4.689 4.170 0.001 0.000 0.292 136 I C -0.703 175.643 176.117 0.382 0.000 0.991 136 I CA -0.674 60.868 61.300 0.402 0.000 1.227 136 I CB 1.838 40.103 38.000 0.441 0.000 1.366 136 I HN 0.277 nan 8.210 nan 0.000 0.466 137 V N 7.195 127.357 119.914 0.413 0.000 2.487 137 V HA 0.386 4.507 4.120 0.001 0.000 0.298 137 V C -0.228 176.128 176.094 0.436 0.000 1.028 137 V CA -0.668 61.890 62.300 0.429 0.000 0.860 137 V CB 2.246 34.348 31.823 0.464 0.000 0.991 137 V HN 0.390 nan 8.190 nan 0.000 0.427 138 V N 3.747 123.875 119.914 0.356 0.000 2.384 138 V HA 0.672 4.793 4.120 0.001 0.000 0.287 138 V C 0.036 176.281 176.094 0.252 0.000 1.020 138 V CA -0.205 62.280 62.300 0.308 0.000 0.850 138 V CB 1.676 33.599 31.823 0.166 0.000 0.987 138 V HN 0.927 nan 8.190 nan 0.000 0.436 139 T N 6.466 121.178 114.554 0.264 0.000 2.912 139 T HA 0.587 4.937 4.350 0.001 0.000 0.299 139 T C -2.967 171.861 174.700 0.215 0.000 1.052 139 T CA -1.849 60.389 62.100 0.230 0.000 0.996 139 T CB 2.365 71.392 68.868 0.264 0.000 1.070 139 T HN 0.390 nan 8.240 nan 0.000 0.465 140 P HA 0.131 nan 4.420 nan 0.000 0.269 140 P C 0.791 178.162 177.300 0.118 0.000 1.209 140 P CA -0.173 62.998 63.100 0.117 0.000 0.776 140 P CB 0.522 32.301 31.700 0.131 0.000 0.876 141 S N 0.910 116.624 115.700 0.023 0.000 2.442 141 S HA -0.194 4.276 4.470 0.001 0.000 0.236 141 S C 1.368 175.950 174.600 -0.030 0.000 1.007 141 S CA 1.121 59.340 58.200 0.032 0.000 0.965 141 S CB -0.922 62.271 63.200 -0.012 0.000 0.773 141 S HN 0.367 nan 8.310 nan 0.000 0.504 142 E N 0.961 121.021 120.200 -0.233 0.000 2.219 142 E HA -0.063 4.287 4.350 0.001 0.000 0.198 142 E C 0.841 177.077 176.600 -0.606 0.000 0.998 142 E CA 1.371 57.454 56.400 -0.528 0.000 0.818 142 E CB -0.421 28.708 29.700 -0.951 0.000 0.741 142 E HN 0.833 nan 8.360 nan 0.000 0.477 143 F N -1.832 118.171 119.950 0.088 0.000 2.678 143 F HA 0.215 4.743 4.527 0.001 0.000 0.305 143 F C 1.274 177.150 175.800 0.125 0.000 1.090 143 F CA -0.590 57.470 58.000 0.101 0.000 1.272 143 F CB 0.159 39.213 39.000 0.090 0.000 1.060 143 F HN -0.056 nan 8.300 nan 0.000 0.576 144 F N 1.930 121.962 119.950 0.137 0.000 2.095 144 F HA -0.199 4.328 4.527 0.001 0.000 0.298 144 F C 2.305 178.195 175.800 0.150 0.000 1.104 144 F CA 1.833 59.919 58.000 0.144 0.000 1.232 144 F CB -0.056 39.011 39.000 0.111 0.000 0.987 144 F HN -0.156 nan 8.300 nan 0.000 0.475 145 E N -0.196 120.093 120.200 0.148 0.000 2.160 145 E HA -0.163 4.188 4.350 0.001 0.000 0.195 145 E C 2.238 178.838 176.600 0.000 0.000 0.991 145 E CA 1.648 58.076 56.400 0.047 0.000 0.810 145 E CB -1.012 28.753 29.700 0.110 0.000 0.742 145 E HN 0.413 nan 8.360 nan 0.000 0.466 146 T N 1.521 116.118 114.554 0.073 0.000 2.759 146 T HA -0.117 4.234 4.350 0.001 0.000 0.269 146 T C 1.980 176.687 174.700 0.012 0.000 1.042 146 T CA 1.478 63.632 62.100 0.090 0.000 1.140 146 T CB -0.167 68.836 68.868 0.225 0.000 0.864 146 T HN 0.412 nan 8.240 nan 0.000 0.455 147 I N -1.166 119.374 120.570 -0.050 0.000 4.018 147 I HA 0.404 4.575 4.170 0.001 0.000 0.337 147 I C 2.167 178.207 176.117 -0.128 0.000 1.327 147 I CA -0.299 60.982 61.300 -0.032 0.000 1.100 147 I CB -0.153 37.873 38.000 0.044 0.000 1.025 147 I HN -0.050 nan 8.210 nan 0.000 0.396 148 R N 1.965 122.272 120.500 -0.322 0.000 2.094 148 R HA -0.184 4.157 4.340 0.001 0.000 0.239 148 R C 1.779 178.012 176.300 -0.112 0.000 1.137 148 R CA 2.175 58.056 56.100 -0.366 0.000 0.943 148 R CB -0.142 29.960 30.300 -0.331 0.000 0.850 148 R HN 0.373 nan 8.270 nan 0.000 0.433 149 E N 0.672 120.814 120.200 -0.096 0.000 2.204 149 E HA -0.136 4.215 4.350 0.001 0.000 0.194 149 E C 1.590 178.161 176.600 -0.049 0.000 0.989 149 E CA 0.972 57.320 56.400 -0.087 0.000 0.824 149 E CB -0.163 29.497 29.700 -0.066 0.000 0.756 149 E HN 0.509 nan 8.360 nan 0.000 0.477 150 D N 0.703 121.101 120.400 -0.004 0.000 2.183 150 D HA -0.081 4.560 4.640 0.001 0.000 0.203 150 D C 2.222 178.547 176.300 0.041 0.000 0.969 150 D CA 0.394 54.414 54.000 0.034 0.000 0.842 150 D CB -0.047 40.812 40.800 0.098 0.000 0.957 150 D HN 0.199 nan 8.370 nan 0.000 0.484 151 L N 0.928 122.191 121.223 0.067 0.000 1.990 151 L HA -0.199 4.142 4.340 0.001 0.000 0.213 151 L C 2.593 179.475 176.870 0.019 0.000 1.072 151 L CA 0.929 55.822 54.840 0.089 0.000 0.755 151 L CB -0.598 41.578 42.059 0.196 0.000 0.889 151 L HN 0.032 nan 8.230 nan 0.000 0.432 152 I N 0.375 120.902 120.570 -0.071 0.000 2.163 152 I HA -0.280 3.891 4.170 0.001 0.000 0.243 152 I C 2.542 178.578 176.117 -0.134 0.000 1.085 152 I CA 1.779 62.942 61.300 -0.228 0.000 1.347 152 I CB -0.830 36.952 38.000 -0.364 0.000 1.044 152 I HN 0.354 nan 8.210 nan 0.000 0.408 153 K N 0.012 120.364 120.400 -0.081 0.000 2.148 153 K HA -0.099 4.221 4.320 0.001 0.000 0.204 153 K C 2.048 178.620 176.600 -0.047 0.000 1.050 153 K CA 1.543 57.800 56.287 -0.050 0.000 0.942 153 K CB -0.201 32.295 32.500 -0.007 0.000 0.724 153 K HN 0.311 nan 8.250 nan 0.000 0.446 154 T N 2.077 116.609 114.554 -0.036 0.000 2.708 154 T HA -0.098 4.253 4.350 0.001 0.000 0.266 154 T C 1.874 176.540 174.700 -0.056 0.000 1.037 154 T CA 1.026 63.100 62.100 -0.044 0.000 1.146 154 T CB -0.221 68.636 68.868 -0.019 0.000 0.865 154 T HN 0.097 nan 8.240 nan 0.000 0.435 155 L N 0.741 121.929 121.223 -0.059 0.000 2.079 155 L HA -0.134 4.207 4.340 0.001 0.000 0.210 155 L C 2.646 179.472 176.870 -0.073 0.000 1.081 155 L CA 1.453 56.253 54.840 -0.067 0.000 0.752 155 L CB -0.577 41.428 42.059 -0.089 0.000 0.896 155 L HN 0.343 nan 8.230 nan 0.000 0.433 156 E N -0.314 119.837 120.200 -0.081 0.000 2.338 156 E HA -0.154 4.197 4.350 0.001 0.000 0.197 156 E C 1.975 178.531 176.600 -0.073 0.000 1.007 156 E CA 0.450 56.804 56.400 -0.076 0.000 0.849 156 E CB 0.060 29.713 29.700 -0.079 0.000 0.774 156 E HN 0.424 nan 8.360 nan 0.000 0.506 157 R N -0.535 119.916 120.500 -0.081 0.000 2.313 157 R HA 0.052 4.392 4.340 0.001 0.000 0.199 157 R C 1.110 177.360 176.300 -0.084 0.000 0.958 157 R CA 0.585 56.630 56.100 -0.090 0.000 1.047 157 R CB 0.486 30.715 30.300 -0.119 0.000 0.955 157 R HN 0.236 nan 8.270 nan 0.000 0.481 158 G N 0.688 109.442 108.800 -0.077 0.000 2.175 158 G HA2 -0.242 3.718 3.960 0.001 0.000 0.244 158 G HA3 -0.242 3.718 3.960 0.001 0.000 0.244 158 G C 0.183 175.029 174.900 -0.089 0.000 0.982 158 G CA -0.066 44.987 45.100 -0.078 0.000 0.641 158 G HN 0.134 nan 8.290 nan 0.000 0.527 159 V N 1.782 121.648 119.914 -0.081 0.000 2.583 159 V HA 0.474 4.595 4.120 0.001 0.000 0.287 159 V C 1.190 177.248 176.094 -0.061 0.000 1.051 159 V CA 0.278 62.533 62.300 -0.075 0.000 1.010 159 V CB 1.425 33.212 31.823 -0.060 0.000 0.988 159 V HN 0.306 nan 8.190 nan 0.000 0.478 160 T N 4.641 119.143 114.554 -0.088 0.000 2.901 160 T HA 0.313 4.664 4.350 0.001 0.000 0.301 160 T C -0.107 174.637 174.700 0.072 0.000 1.012 160 T CA -0.069 62.003 62.100 -0.047 0.000 1.135 160 T CB 0.923 69.658 68.868 -0.222 0.000 0.936 160 T HN 0.405 nan 8.240 nan 0.000 0.539 161 V N 3.621 123.647 119.914 0.185 0.000 2.384 161 V HA 0.365 4.486 4.120 0.001 0.000 0.287 161 V C 0.041 176.357 176.094 0.369 0.000 1.020 161 V CA -0.652 61.813 62.300 0.274 0.000 0.850 161 V CB 1.814 33.806 31.823 0.282 0.000 0.987 161 V HN 0.932 nan 8.190 nan 0.000 0.436 162 S N 5.907 121.758 115.700 0.251 0.000 2.532 162 S HA 0.551 5.022 4.470 0.001 0.000 0.318 162 S C -0.574 174.109 174.600 0.139 0.000 1.083 162 S CA -0.340 57.923 58.200 0.104 0.000 1.131 162 S CB 0.878 64.002 63.200 -0.127 0.000 0.973 162 S HN 0.555 nan 8.310 nan 0.000 0.468 163 L N 4.222 125.476 121.223 0.052 0.000 2.309 163 L HA 0.626 4.967 4.340 0.001 0.000 0.282 163 L C -1.639 175.176 176.870 -0.093 0.000 1.036 163 L CA -0.383 54.535 54.840 0.129 0.000 0.806 163 L CB 0.497 42.670 42.059 0.191 0.000 1.220 163 L HN 0.518 nan 8.230 nan 0.000 0.429 164 Y N 5.769 126.172 120.300 0.172 0.000 2.364 164 Y HA 0.712 5.263 4.550 0.001 0.000 0.340 164 Y C -0.170 175.835 175.900 0.174 0.000 0.975 164 Y CA -0.413 57.786 58.100 0.165 0.000 1.089 164 Y CB 1.802 40.361 38.460 0.166 0.000 1.192 164 Y HN 0.568 nan 8.280 nan 0.000 0.454 165 I N 2.622 123.354 120.570 0.270 0.000 2.918 165 I HA 0.178 4.349 4.170 0.001 0.000 0.301 165 I C -0.011 176.189 176.117 0.138 0.000 1.312 165 I CA -0.550 60.857 61.300 0.179 0.000 1.007 165 I CB 2.045 40.092 38.000 0.079 0.000 1.281 165 I HN 0.791 nan 8.210 nan 0.000 0.440 166 D N 4.420 124.867 120.400 0.078 0.000 2.317 166 D HA -0.064 4.577 4.640 0.001 0.000 0.211 166 D C 0.227 176.581 176.300 0.090 0.000 0.966 166 D CA 0.541 54.574 54.000 0.056 0.000 0.876 166 D CB 0.613 41.354 40.800 -0.098 0.000 0.927 166 D HN 0.318 nan 8.370 nan 0.000 0.519 167 K N 0.493 120.909 120.400 0.027 0.000 2.535 167 K HA 0.272 4.593 4.320 0.001 0.000 0.251 167 K C -1.229 175.323 176.600 -0.080 0.000 0.942 167 K CA -0.780 55.503 56.287 -0.007 0.000 0.798 167 K CB 2.128 34.627 32.500 -0.002 0.000 1.267 167 K HN -0.236 nan 8.250 nan 0.000 0.434 168 I N 5.456 125.968 120.570 -0.096 0.000 2.452 168 I HA 0.188 4.359 4.170 0.001 0.000 0.287 168 I C -1.704 174.296 176.117 -0.194 0.000 1.079 168 I CA -2.084 59.116 61.300 -0.167 0.000 1.387 168 I CB -0.076 37.843 38.000 -0.135 0.000 1.404 168 I HN 0.588 nan 8.210 nan 0.000 0.522 169 P HA 0.126 nan 4.420 nan 0.000 0.279 169 P C -0.392 176.826 177.300 -0.137 0.000 1.282 169 P CA -0.562 62.364 63.100 -0.289 0.000 0.788 169 P CB 0.522 31.821 31.700 -0.668 0.000 1.139 170 D N 0.379 120.766 120.400 -0.021 0.000 2.363 170 D HA 0.011 4.652 4.640 0.001 0.000 0.263 170 D C 0.205 176.601 176.300 0.160 0.000 1.258 170 D CA 0.353 54.392 54.000 0.066 0.000 0.907 170 D CB -0.087 40.772 40.800 0.098 0.000 1.107 170 D HN 0.219 nan 8.370 nan 0.000 0.495 171 L N 3.082 124.401 121.223 0.159 0.000 2.872 171 L HA 0.073 4.414 4.340 0.001 0.000 0.245 171 L C 2.081 179.182 176.870 0.384 0.000 1.211 171 L CA -0.315 54.727 54.840 0.337 0.000 1.013 171 L CB 0.088 42.244 42.059 0.161 0.000 1.326 171 L HN 0.232 nan 8.230 nan 0.000 0.525 172 S N 0.509 116.354 115.700 0.242 0.000 2.372 172 S HA -0.297 4.174 4.470 0.001 0.000 0.227 172 S C 1.847 176.542 174.600 0.159 0.000 1.044 172 S CA 1.955 60.254 58.200 0.164 0.000 1.050 172 S CB -0.119 63.146 63.200 0.109 0.000 0.901 172 S HN 0.565 nan 8.310 nan 0.000 0.447 173 E N -0.134 120.157 120.200 0.152 0.000 2.265 173 E HA -0.137 4.214 4.350 0.001 0.000 0.196 173 E C 1.142 177.645 176.600 -0.162 0.000 0.996 173 E CA 0.813 57.189 56.400 -0.041 0.000 0.832 173 E CB -0.110 29.502 29.700 -0.147 0.000 0.756 173 E HN 0.579 nan 8.360 nan 0.000 0.491 174 F N 1.318 121.302 119.950 0.056 0.000 2.661 174 F HA 0.058 4.586 4.527 0.001 0.000 0.298 174 F C 1.096 176.916 175.800 0.034 0.000 1.137 174 F CA 0.312 58.325 58.000 0.022 0.000 1.454 174 F CB -0.112 38.945 39.000 0.096 0.000 1.103 174 F HN -0.170 nan 8.300 nan 0.000 0.577 175 K N 0.967 121.469 120.400 0.171 0.000 2.473 175 K HA 0.066 4.387 4.320 0.001 0.000 0.277 175 K C 1.329 177.962 176.600 0.054 0.000 1.052 175 K CA 0.915 57.266 56.287 0.106 0.000 1.114 175 K CB -0.140 32.404 32.500 0.073 0.000 0.869 175 K HN 0.417 nan 8.250 nan 0.000 0.481 176 G N 3.886 112.717 108.800 0.052 0.000 2.205 176 G HA2 -0.313 3.648 3.960 0.001 0.000 0.269 176 G HA3 -0.313 3.648 3.960 0.001 0.000 0.269 176 G C 0.817 175.717 174.900 0.001 0.000 0.977 176 G CA 0.610 45.723 45.100 0.021 0.000 0.652 176 G HN 0.707 nan 8.290 nan 0.000 0.539 177 K N 0.330 120.729 120.400 -0.000 0.000 2.288 177 K HA 0.293 4.614 4.320 0.001 0.000 0.201 177 K C 1.594 178.169 176.600 -0.041 0.000 1.048 177 K CA 1.405 57.664 56.287 -0.046 0.000 0.956 177 K CB 0.040 32.478 32.500 -0.103 0.000 0.746 177 K HN 1.221 nan 8.250 nan 0.000 0.461 178 G N 0.228 109.020 108.800 -0.014 0.000 2.404 178 G HA2 0.022 3.983 3.960 0.001 0.000 0.253 178 G HA3 0.022 3.983 3.960 0.001 0.000 0.253 178 G C -1.678 173.208 174.900 -0.023 0.000 1.253 178 G CA -1.010 44.073 45.100 -0.030 0.000 0.917 178 G HN 0.134 nan 8.290 nan 0.000 0.480 179 N N 0.323 118.993 118.700 -0.049 0.000 2.457 179 N HA 0.576 5.317 4.740 0.001 0.000 0.250 179 N C -1.707 173.775 175.510 -0.046 0.000 0.982 179 N CA -0.277 52.705 53.050 -0.114 0.000 0.941 179 N CB 1.560 39.964 38.487 -0.140 0.000 1.120 179 N HN 0.321 nan 8.380 nan 0.000 0.505 180 F N 3.874 123.586 119.950 -0.398 0.000 2.539 180 F HA 0.526 5.054 4.527 0.001 0.000 0.318 180 F C -1.778 173.713 175.800 -0.515 0.000 1.135 180 F CA -1.633 56.205 58.000 -0.269 0.000 0.915 180 F CB 0.615 39.544 39.000 -0.119 0.000 1.176 180 F HN 0.254 nan 8.300 nan 0.000 0.440 181 F N 5.176 125.011 119.950 -0.191 0.000 2.507 181 F HA 0.716 5.244 4.527 0.001 0.000 0.325 181 F C -0.662 174.788 175.800 -0.584 0.000 1.116 181 F CA -1.161 56.639 58.000 -0.334 0.000 0.930 181 F CB 2.071 40.951 39.000 -0.199 0.000 1.146 181 F HN 0.136 nan 8.300 nan 0.000 0.447 182 V N 3.643 123.297 119.914 -0.432 0.000 2.531 182 V HA 0.580 4.701 4.120 0.001 0.000 0.301 182 V C -0.440 175.486 176.094 -0.280 0.000 1.034 182 V CA -0.973 61.061 62.300 -0.443 0.000 0.865 182 V CB 1.953 33.434 31.823 -0.571 0.000 0.995 182 V HN 0.704 nan 8.190 nan 0.000 0.424 183 R N 2.619 122.936 120.500 -0.306 0.000 2.637 183 R HA 0.542 4.883 4.340 0.001 0.000 0.291 183 R C -0.718 175.568 176.300 -0.022 0.000 0.963 183 R CA -0.703 55.281 56.100 -0.192 0.000 0.901 183 R CB 2.537 32.635 30.300 -0.336 0.000 1.160 183 R HN 0.753 nan 8.270 nan 0.000 0.457 184 Q N 2.781 122.615 119.800 0.057 0.000 2.256 184 Q HA 0.306 4.647 4.340 0.001 0.000 0.254 184 Q C -1.589 174.579 176.000 0.281 0.000 0.916 184 Q CA -0.299 55.580 55.803 0.128 0.000 0.932 184 Q CB 0.805 29.579 28.738 0.060 0.000 1.207 184 Q HN 0.508 nan 8.270 nan 0.000 0.426 185 F N 4.871 124.910 119.950 0.148 0.000 2.617 185 F HA 0.310 4.837 4.527 0.001 0.000 0.325 185 F C -2.328 173.548 175.800 0.126 0.000 1.179 185 F CA -0.764 57.332 58.000 0.160 0.000 0.965 185 F CB 1.090 40.216 39.000 0.209 0.000 1.232 185 F HN 0.579 nan 8.300 nan 0.000 0.461 186 Y N 7.386 127.316 120.300 -0.616 0.000 2.417 186 Y HA 0.573 5.123 4.550 0.001 0.000 0.336 186 Y C -0.925 174.488 175.900 -0.811 0.000 0.961 186 Y CA -0.355 57.442 58.100 -0.504 0.000 1.215 186 Y CB 0.577 38.884 38.460 -0.254 0.000 1.120 186 Y HN 0.696 nan 8.280 nan 0.000 0.499 187 K N 5.718 125.559 120.400 -0.932 0.000 2.557 187 K HA 0.468 4.789 4.320 0.001 0.000 0.261 187 K C -2.570 173.865 176.600 -0.275 0.000 0.932 187 K CA -0.896 54.937 56.287 -0.756 0.000 0.829 187 K CB 1.653 33.476 32.500 -1.129 0.000 1.358 187 K HN 0.639 nan 8.250 nan 0.000 0.430 188 L N 3.474 124.713 121.223 0.028 0.000 2.307 188 L HA 0.455 4.796 4.340 0.001 0.000 0.284 188 L C 0.118 176.866 176.870 -0.204 0.000 1.023 188 L CA -0.190 54.668 54.840 0.030 0.000 0.810 188 L CB 1.473 43.643 42.059 0.185 0.000 1.231 188 L HN 0.688 nan 8.230 nan 0.000 0.423 189 N N 1.948 120.367 118.700 -0.468 0.000 2.322 189 N HA 0.066 4.807 4.740 0.001 0.000 0.194 189 N C -0.731 174.549 175.510 -0.382 0.000 1.126 189 N CA 0.173 52.956 53.050 -0.444 0.000 0.845 189 N CB -0.117 38.146 38.487 -0.374 0.000 0.976 189 N HN 0.667 nan 8.380 nan 0.000 0.475 190 H N -0.439 118.663 119.070 0.054 0.000 2.529 190 H HA 0.383 4.939 4.556 0.001 0.000 0.348 190 H C -0.502 174.840 175.328 0.022 0.000 1.152 190 H CA -0.982 55.085 56.048 0.033 0.000 1.202 190 H CB 1.943 31.730 29.762 0.042 0.000 1.562 190 H HN -0.098 nan 8.280 nan 0.000 0.515 191 L N 3.167 124.427 121.223 0.060 0.000 2.265 191 L HA 0.418 4.759 4.340 0.001 0.000 0.288 191 L C -1.279 175.613 176.870 0.036 0.000 1.058 191 L CA 0.048 54.874 54.840 -0.023 0.000 0.809 191 L CB 0.014 41.915 42.059 -0.263 0.000 1.179 191 L HN 0.559 nan 8.230 nan 0.000 0.429 192 I N 4.679 125.330 120.570 0.134 0.000 2.498 192 I HA 0.587 4.758 4.170 0.001 0.000 0.290 192 I C 0.203 176.523 176.117 0.337 0.000 1.032 192 I CA -0.572 60.836 61.300 0.179 0.000 1.073 192 I CB 2.041 40.132 38.000 0.151 0.000 1.251 192 I HN 0.749 nan 8.210 nan 0.000 0.426 193 G N 6.346 115.362 108.800 0.361 0.000 2.544 193 G HA2 0.669 4.630 3.960 0.001 0.000 0.313 193 G HA3 0.669 4.630 3.960 0.001 0.000 0.313 193 G C -1.182 173.805 174.900 0.145 0.000 1.316 193 G CA -0.515 44.754 45.100 0.281 0.000 0.944 193 G HN 0.526 nan 8.290 nan 0.000 0.489 194 M N 2.585 122.298 119.600 0.188 0.000 2.190 194 M HA 0.503 4.984 4.480 0.001 0.000 0.312 194 M C -0.993 175.370 176.300 0.105 0.000 0.990 194 M CA -0.376 55.019 55.300 0.159 0.000 0.927 194 M CB 1.820 34.610 32.600 0.316 0.000 1.571 194 M HN 0.363 nan 8.290 nan 0.000 0.427 195 T N 3.715 118.205 114.554 -0.107 0.000 2.772 195 T HA 0.275 4.626 4.350 0.001 0.000 0.288 195 T C -0.362 174.094 174.700 -0.408 0.000 0.994 195 T CA -0.147 61.861 62.100 -0.154 0.000 0.951 195 T CB 0.778 69.567 68.868 -0.131 0.000 0.933 195 T HN 0.846 nan 8.240 nan 0.000 0.447 196 D N 2.362 122.458 120.400 -0.507 0.000 3.039 196 D HA -0.201 4.440 4.640 0.001 0.000 0.222 196 D C 1.330 177.003 176.300 -1.044 0.000 1.179 196 D CA 2.009 55.671 54.000 -0.563 0.000 0.880 196 D CB -1.279 39.390 40.800 -0.219 0.000 1.115 196 D HN 1.164 nan 8.370 nan 0.000 0.416 197 G N -0.442 107.197 108.800 -1.935 0.000 2.166 197 G HA2 -0.446 3.515 3.960 0.001 0.000 0.260 197 G HA3 -0.446 3.515 3.960 0.001 0.000 0.260 197 G C 1.040 175.702 174.900 -0.396 0.000 0.986 197 G CA 1.183 45.699 45.100 -0.973 0.000 0.683 197 G HN 0.520 nan 8.290 nan 0.000 0.527 198 K N -0.134 120.061 120.400 -0.342 0.000 2.365 198 K HA 0.264 4.585 4.320 0.001 0.000 0.195 198 K C 0.849 177.399 176.600 -0.084 0.000 1.079 198 K CA 0.991 57.180 56.287 -0.163 0.000 0.979 198 K CB 0.526 32.936 32.500 -0.149 0.000 0.929 198 K HN 0.733 nan 8.250 nan 0.000 0.523 199 E N 0.339 120.478 120.200 -0.101 0.000 2.352 199 E HA 0.338 4.689 4.350 0.001 0.000 0.280 199 E C -1.096 175.496 176.600 -0.014 0.000 0.930 199 E CA -1.088 55.290 56.400 -0.037 0.000 0.765 199 E CB 2.007 31.673 29.700 -0.057 0.000 1.219 199 E HN -0.095 nan 8.360 nan 0.000 0.434 200 V N -0.003 119.940 119.914 0.048 0.000 2.769 200 V HA 0.852 4.973 4.120 0.001 0.000 0.312 200 V C -0.854 175.270 176.094 0.051 0.000 1.061 200 V CA -0.721 61.623 62.300 0.072 0.000 0.931 200 V CB 1.643 33.549 31.823 0.140 0.000 1.010 200 V HN 0.588 nan 8.190 nan 0.000 0.433 201 V N 2.682 122.612 119.914 0.027 0.000 2.588 201 V HA 0.724 4.845 4.120 0.001 0.000 0.304 201 V C 0.018 176.061 176.094 -0.086 0.000 1.042 201 V CA -0.098 62.198 62.300 -0.007 0.000 0.877 201 V CB 2.082 33.950 31.823 0.075 0.000 0.996 201 V HN 1.120 nan 8.190 nan 0.000 0.425 202 T N 5.630 119.954 114.554 -0.383 0.000 2.881 202 T HA 0.629 4.980 4.350 0.001 0.000 0.290 202 T C -0.561 173.916 174.700 -0.372 0.000 1.000 202 T CA -0.227 61.598 62.100 -0.459 0.000 0.978 202 T CB 1.272 69.578 68.868 -0.936 0.000 0.997 202 T HN 0.417 nan 8.240 nan 0.000 0.443 203 I N 3.438 123.909 120.570 -0.166 0.000 2.354 203 I HA 0.279 4.450 4.170 0.001 0.000 0.286 203 I C 0.306 176.435 176.117 0.019 0.000 1.007 203 I CA -0.793 60.458 61.300 -0.082 0.000 1.167 203 I CB 1.395 39.337 38.000 -0.098 0.000 1.320 203 I HN 0.452 nan 8.210 nan 0.000 0.458 204 Q N 5.152 124.975 119.800 0.038 0.000 2.304 204 Q HA 0.207 4.548 4.340 0.001 0.000 0.260 204 Q C 0.093 176.250 176.000 0.262 0.000 0.965 204 Q CA -0.115 55.747 55.803 0.099 0.000 0.898 204 Q CB 0.469 29.241 28.738 0.057 0.000 1.196 204 Q HN 0.551 nan 8.270 nan 0.000 0.402 205 N N 0.794 119.826 118.700 0.553 0.000 2.721 205 N HA -0.312 4.428 4.740 0.001 0.000 0.249 205 N C 0.534 176.169 175.510 0.209 0.000 1.072 205 N CA 0.037 53.339 53.050 0.421 0.000 0.710 205 N CB -0.385 38.391 38.487 0.481 0.000 0.993 205 N HN 0.793 nan 8.380 nan 0.000 0.547 206 A N -0.506 122.387 122.820 0.122 0.000 1.986 206 A HA -0.209 4.112 4.320 0.001 0.000 0.220 206 A C 2.211 179.860 177.584 0.109 0.000 1.171 206 A CA 2.127 54.182 52.037 0.030 0.000 0.640 206 A CB -0.550 18.356 19.000 -0.156 0.000 0.811 206 A HN 0.511 nan 8.150 nan 0.000 0.451 207 T N -0.778 113.741 114.554 -0.059 0.000 2.803 207 T HA -0.137 4.214 4.350 0.001 0.000 0.269 207 T C 1.240 175.715 174.700 -0.375 0.000 1.052 207 T CA 1.738 63.650 62.100 -0.313 0.000 1.136 207 T CB -0.435 67.899 68.868 -0.890 0.000 0.864 207 T HN 0.589 nan 8.240 nan 0.000 0.467 208 F N 0.097 120.102 119.950 0.092 0.000 2.717 208 F HA 0.323 4.851 4.527 0.001 0.000 0.295 208 F C 0.572 176.395 175.800 0.038 0.000 1.117 208 F CA -0.615 57.416 58.000 0.052 0.000 1.361 208 F CB 0.660 39.691 39.000 0.052 0.000 1.112 208 F HN -0.008 nan 8.300 nan 0.000 0.594 209 D N -0.089 120.413 120.400 0.171 0.000 2.613 209 D HA 0.184 4.825 4.640 0.001 0.000 0.230 209 D C -0.618 175.669 176.300 -0.022 0.000 1.365 209 D CA -0.241 53.811 54.000 0.087 0.000 0.976 209 D CB 1.394 42.266 40.800 0.119 0.000 1.415 209 D HN -0.058 nan 8.370 nan 0.000 0.589 210 S N 4.104 119.708 115.700 -0.159 0.000 2.665 210 S HA 0.427 4.897 4.470 0.001 0.000 0.235 210 S C 1.011 175.326 174.600 -0.475 0.000 1.084 210 S CA -0.523 57.325 58.200 -0.585 0.000 1.151 210 S CB -0.319 62.311 63.200 -0.949 0.000 1.151 210 S HN 0.465 nan 8.310 nan 0.000 0.461 211 I N 0.086 120.610 120.570 -0.076 0.000 4.821 211 I HA -0.230 3.941 4.170 0.001 0.000 0.072 211 I C 1.184 177.364 176.117 0.105 0.000 0.888 211 I CA 1.421 62.743 61.300 0.038 0.000 0.288 211 I CB -2.032 35.979 38.000 0.019 0.000 0.599 211 I HN 0.600 nan 8.210 nan 0.000 0.201 212 G N 3.933 112.783 108.800 0.083 0.000 4.331 212 G HA2 0.572 4.533 3.960 0.001 0.000 0.299 212 G HA3 0.572 4.533 3.960 0.001 0.000 0.299 212 G C -2.356 172.594 174.900 0.084 0.000 1.158 212 G CA -0.303 44.847 45.100 0.082 0.000 0.916 212 G HN 0.458 nan 8.290 nan 0.000 0.553 213 P HA 0.296 nan 4.420 nan 0.000 0.274 213 P C -3.045 174.304 177.300 0.082 0.000 1.237 213 P CA -1.705 61.460 63.100 0.109 0.000 0.793 213 P CB 1.428 33.212 31.700 0.141 0.000 0.977 214 P HA 0.190 nan 4.420 nan 0.000 0.271 214 P C -0.492 176.852 177.300 0.073 0.000 1.220 214 P CA 0.520 63.659 63.100 0.064 0.000 0.768 214 P CB 0.369 32.120 31.700 0.085 0.000 0.848 215 S N 2.214 117.940 115.700 0.045 0.000 2.599 215 S HA 0.865 5.336 4.470 0.001 0.000 0.287 215 S C -0.811 173.854 174.600 0.110 0.000 1.105 215 S CA -0.444 57.769 58.200 0.021 0.000 0.899 215 S CB 0.959 64.184 63.200 0.042 0.000 1.100 215 S HN 0.440 nan 8.310 nan 0.000 0.482 216 F N -0.502 119.512 119.950 0.106 0.000 2.645 216 F HA 0.807 5.335 4.527 0.001 0.000 0.310 216 F C -1.010 174.958 175.800 0.280 0.000 1.102 216 F CA -1.043 57.046 58.000 0.148 0.000 0.952 216 F CB 1.474 40.496 39.000 0.036 0.000 1.326 216 F HN 0.494 nan 8.300 nan 0.000 0.456 217 K N 1.663 122.407 120.400 0.574 0.000 2.443 217 K HA 0.734 5.055 4.320 0.001 0.000 0.252 217 K C -1.709 175.040 176.600 0.249 0.000 0.933 217 K CA -0.456 56.027 56.287 0.326 0.000 0.792 217 K CB 2.104 34.711 32.500 0.179 0.000 1.185 217 K HN 0.948 nan 8.250 nan 0.000 0.425 218 S N 0.903 116.694 115.700 0.152 0.000 2.550 218 S HA 0.287 4.758 4.470 0.001 0.000 0.270 218 S C -0.083 174.525 174.600 0.014 0.000 1.145 218 S CA -0.427 57.769 58.200 -0.006 0.000 0.852 218 S CB 1.524 64.671 63.200 -0.087 0.000 1.119 218 S HN 0.720 nan 8.310 nan 0.000 0.465 219 T N 0.431 114.978 114.554 -0.012 0.000 3.054 219 T HA 0.327 4.677 4.350 0.001 0.000 0.255 219 T C -0.092 174.753 174.700 0.242 0.000 1.035 219 T CA -0.004 62.153 62.100 0.094 0.000 0.941 219 T CB -0.385 68.537 68.868 0.090 0.000 1.026 219 T HN 0.485 nan 8.240 nan 0.000 0.533 220 Y N 2.847 123.197 120.300 0.084 0.000 2.544 220 Y HA 0.254 4.805 4.550 0.001 0.000 0.330 220 Y C -1.523 174.441 175.900 0.107 0.000 1.136 220 Y CA -3.014 55.132 58.100 0.076 0.000 1.417 220 Y CB 0.502 38.998 38.460 0.059 0.000 1.229 220 Y HN 0.101 nan 8.280 nan 0.000 0.532 221 P HA -0.133 nan 4.420 nan 0.000 0.219 221 P C 0.837 178.296 177.300 0.265 0.000 1.146 221 P CA 1.406 64.665 63.100 0.265 0.000 0.808 221 P CB 0.484 32.314 31.700 0.216 0.000 0.779 222 E N -0.643 119.672 120.200 0.191 0.000 2.107 222 E HA -0.077 4.273 4.350 0.001 0.000 0.191 222 E C 1.998 178.721 176.600 0.204 0.000 0.982 222 E CA 0.822 57.312 56.400 0.150 0.000 0.809 222 E CB -0.869 28.879 29.700 0.079 0.000 0.756 222 E HN 0.264 nan 8.360 nan 0.000 0.459 223 I N 0.505 121.209 120.570 0.223 0.000 2.252 223 I HA -0.203 3.968 4.170 0.001 0.000 0.245 223 I C 1.786 178.046 176.117 0.238 0.000 1.102 223 I CA 0.586 62.010 61.300 0.206 0.000 1.385 223 I CB -0.181 37.933 38.000 0.191 0.000 1.064 223 I HN 0.121 nan 8.210 nan 0.000 0.414 224 I N 0.435 121.170 120.570 0.275 0.000 2.226 224 I HA -0.299 3.872 4.170 0.001 0.000 0.245 224 I C 2.568 178.898 176.117 0.354 0.000 1.100 224 I CA 1.752 63.239 61.300 0.313 0.000 1.374 224 I CB -1.226 36.962 38.000 0.314 0.000 1.057 224 I HN 0.204 nan 8.210 nan 0.000 0.413 225 F N 2.076 122.113 119.950 0.146 0.000 2.095 225 F HA -0.245 4.283 4.527 0.001 0.000 0.298 225 F C 2.714 178.485 175.800 -0.049 0.000 1.104 225 F CA 1.929 59.773 58.000 -0.261 0.000 1.232 225 F CB -0.281 38.330 39.000 -0.648 0.000 0.987 225 F HN -0.036 nan 8.300 nan 0.000 0.475 226 S N -0.059 115.661 115.700 0.034 0.000 2.368 226 S HA -0.211 4.260 4.470 0.001 0.000 0.225 226 S C 1.868 176.437 174.600 -0.051 0.000 1.030 226 S CA 1.471 59.658 58.200 -0.023 0.000 0.999 226 S CB -0.386 62.878 63.200 0.106 0.000 0.844 226 S HN 0.549 nan 8.310 nan 0.000 0.459 227 Q N -0.780 119.059 119.800 0.065 0.000 2.187 227 Q HA -0.015 4.326 4.340 0.001 0.000 0.199 227 Q C 1.801 177.851 176.000 0.084 0.000 0.957 227 Q CA 0.853 56.711 55.803 0.091 0.000 0.857 227 Q CB -0.236 28.602 28.738 0.167 0.000 0.929 227 Q HN 0.638 nan 8.270 nan 0.000 0.453 228 Y N 1.414 121.716 120.300 0.002 0.000 2.165 228 Y HA -0.292 4.258 4.550 0.001 0.000 0.286 228 Y C 2.462 178.246 175.900 -0.193 0.000 1.155 228 Y CA 1.801 59.918 58.100 0.028 0.000 1.164 228 Y CB 0.073 38.666 38.460 0.220 0.000 0.978 228 Y HN 0.014 nan 8.280 nan 0.000 0.513 229 S N 0.167 115.724 115.700 -0.240 0.000 2.368 229 S HA -0.191 4.279 4.470 0.001 0.000 0.224 229 S C 1.849 176.282 174.600 -0.277 0.000 1.029 229 S CA 1.257 59.243 58.200 -0.355 0.000 0.988 229 S CB -0.719 62.177 63.200 -0.506 0.000 0.838 229 S HN 0.462 nan 8.310 nan 0.000 0.462 230 L N 2.167 123.272 121.223 -0.197 0.000 1.989 230 L HA -0.053 4.288 4.340 0.001 0.000 0.211 230 L C 1.934 178.655 176.870 -0.248 0.000 1.071 230 L CA 1.713 56.458 54.840 -0.158 0.000 0.749 230 L CB -0.644 41.372 42.059 -0.071 0.000 0.890 230 L HN 0.280 nan 8.230 nan 0.000 0.431 231 I N -0.789 119.621 120.570 -0.268 0.000 2.286 231 I HA -0.318 3.853 4.170 0.001 0.000 0.248 231 I C 2.430 178.241 176.117 -0.509 0.000 1.115 231 I CA 1.450 62.532 61.300 -0.362 0.000 1.392 231 I CB -0.290 37.590 38.000 -0.201 0.000 1.065 231 I HN 0.286 nan 8.210 nan 0.000 0.418 232 I N 0.396 120.551 120.570 -0.691 0.000 2.226 232 I HA -0.249 3.922 4.170 0.001 0.000 0.245 232 I C 2.528 178.450 176.117 -0.325 0.000 1.100 232 I CA 1.159 61.972 61.300 -0.813 0.000 1.374 232 I CB -0.355 37.104 38.000 -0.902 0.000 1.057 232 I HN 0.227 nan 8.210 nan 0.000 0.413 233 E N 0.822 120.860 120.200 -0.269 0.000 2.077 233 E HA -0.185 4.165 4.350 0.001 0.000 0.193 233 E C 2.262 178.753 176.600 -0.181 0.000 0.989 233 E CA 1.304 57.608 56.400 -0.160 0.000 0.800 233 E CB -0.306 29.323 29.700 -0.119 0.000 0.746 233 E HN 0.537 nan 8.360 nan 0.000 0.452 234 I N 0.596 120.955 120.570 -0.352 0.000 2.179 234 I HA -0.272 3.899 4.170 0.001 0.000 0.242 234 I C 2.391 178.341 176.117 -0.280 0.000 1.088 234 I CA 1.031 61.944 61.300 -0.644 0.000 1.357 234 I CB -0.347 37.042 38.000 -1.019 0.000 1.051 234 I HN -0.004 nan 8.210 nan 0.000 0.409 235 F N 2.248 122.022 119.950 -0.294 0.000 2.091 235 F HA -0.293 4.235 4.527 0.001 0.000 0.299 235 F C 2.399 178.238 175.800 0.065 0.000 1.103 235 F CA 1.868 59.911 58.000 0.071 0.000 1.228 235 F CB -0.324 38.709 39.000 0.055 0.000 0.984 235 F HN -0.140 nan 8.300 nan 0.000 0.477 236 K N 0.036 120.407 120.400 -0.048 0.000 2.103 236 K HA -0.180 4.141 4.320 0.001 0.000 0.207 236 K C 1.713 178.272 176.600 -0.069 0.000 1.048 236 K CA 1.859 58.064 56.287 -0.136 0.000 0.930 236 K CB -0.299 32.180 32.500 -0.035 0.000 0.716 236 K HN 0.443 nan 8.250 nan 0.000 0.444 237 E N 0.316 120.534 120.200 0.029 0.000 2.489 237 E HA 0.048 4.399 4.350 0.001 0.000 0.193 237 E C -0.184 176.575 176.600 0.265 0.000 1.057 237 E CA -0.105 56.396 56.400 0.169 0.000 0.866 237 E CB 0.560 30.461 29.700 0.334 0.000 0.916 237 E HN 0.081 nan 8.360 nan 0.000 0.500 238 S N 0.195 116.006 115.700 0.186 0.000 2.718 238 S HA 0.417 4.888 4.470 0.001 0.000 0.300 238 S C 0.020 174.671 174.600 0.084 0.000 1.117 238 S CA -0.833 57.518 58.200 0.251 0.000 1.002 238 S CB 1.783 65.216 63.200 0.389 0.000 1.092 238 S HN 0.185 nan 8.310 nan 0.000 0.542 239 T N -0.271 114.331 114.554 0.081 0.000 2.848 239 T HA 0.578 4.928 4.350 0.001 0.000 0.285 239 T C -0.756 173.941 174.700 -0.005 0.000 0.995 239 T CA -0.756 61.351 62.100 0.011 0.000 0.970 239 T CB 0.911 69.784 68.868 0.008 0.000 0.976 239 T HN 0.302 nan 8.240 nan 0.000 0.441 240 L N 2.988 124.198 121.223 -0.022 0.000 2.418 240 L HA 0.371 4.712 4.340 0.001 0.000 0.274 240 L C 0.871 177.720 176.870 -0.036 0.000 1.135 240 L CA 0.598 55.424 54.840 -0.024 0.000 0.870 240 L CB 0.112 42.179 42.059 0.014 0.000 1.154 240 L HN 0.769 nan 8.230 nan 0.000 0.462 241 E N 3.112 123.272 120.200 -0.067 0.000 2.434 241 E HA 0.154 4.505 4.350 0.001 0.000 0.207 241 E C -0.254 176.287 176.600 -0.098 0.000 0.929 241 E CA 0.127 56.482 56.400 -0.076 0.000 1.001 241 E CB 0.685 30.334 29.700 -0.086 0.000 1.016 241 E HN 0.425 nan 8.360 nan 0.000 0.502 242 K N 0.789 121.107 120.400 -0.136 0.000 2.543 242 K HA 0.273 4.594 4.320 0.001 0.000 0.255 242 K C -1.785 174.707 176.600 -0.180 0.000 0.934 242 K CA -0.389 55.795 56.287 -0.171 0.000 0.810 242 K CB 2.135 34.469 32.500 -0.277 0.000 1.315 242 K HN -0.104 nan 8.250 nan 0.000 0.433 243 E N 4.669 124.787 120.200 -0.135 0.000 2.274 243 E HA 0.445 4.795 4.350 0.001 0.000 0.269 243 E C -1.312 175.186 176.600 -0.168 0.000 0.891 243 E CA -0.566 55.712 56.400 -0.203 0.000 0.784 243 E CB 1.023 30.742 29.700 0.032 0.000 1.225 243 E HN 0.550 nan 8.360 nan 0.000 0.412 244 I N 5.486 125.906 120.570 -0.251 0.000 2.418 244 I HA 0.326 4.497 4.170 0.001 0.000 0.287 244 I C -0.575 175.449 176.117 -0.155 0.000 1.008 244 I CA -0.952 60.291 61.300 -0.095 0.000 1.104 244 I CB 1.545 39.575 38.000 0.050 0.000 1.264 244 I HN 0.558 nan 8.210 nan 0.000 0.438 245 I N 6.196 126.725 120.570 -0.069 0.000 2.395 245 I HA 0.209 4.379 4.170 0.001 0.000 0.282 245 I C 1.435 177.541 176.117 -0.018 0.000 1.107 245 I CA 0.040 61.307 61.300 -0.055 0.000 1.210 245 I CB 0.305 38.326 38.000 0.036 0.000 1.456 245 I HN 0.731 nan 8.210 nan 0.000 0.504 246 G N 4.863 113.647 108.800 -0.028 0.000 2.448 246 G HA2 -0.109 3.852 3.960 0.001 0.000 0.218 246 G HA3 -0.109 3.852 3.960 0.001 0.000 0.218 246 G C 0.651 175.542 174.900 -0.015 0.000 1.135 246 G CA 0.299 45.392 45.100 -0.011 0.000 0.784 246 G HN 0.505 nan 8.290 nan 0.000 0.543 247 N N 0.465 119.148 118.700 -0.028 0.000 2.790 247 N HA 0.216 4.957 4.740 0.001 0.000 0.256 247 N C -2.255 173.245 175.510 -0.016 0.000 1.409 247 N CA -1.228 51.807 53.050 -0.025 0.000 0.799 247 N CB 2.076 40.538 38.487 -0.043 0.000 1.170 247 N HN 0.104 nan 8.380 nan 0.000 0.507 248 P HA -0.063 nan 4.420 nan 0.000 0.230 248 P C 0.621 177.954 177.300 0.055 0.000 1.158 248 P CA 0.825 63.950 63.100 0.042 0.000 0.769 248 P CB 0.511 32.249 31.700 0.062 0.000 0.807 249 K N -0.620 119.800 120.400 0.033 0.000 2.459 249 K HA 0.014 4.335 4.320 0.001 0.000 0.193 249 K C 0.359 176.977 176.600 0.030 0.000 1.030 249 K CA 0.449 56.760 56.287 0.039 0.000 1.026 249 K CB 0.080 32.592 32.500 0.018 0.000 0.809 249 K HN 0.021 nan 8.250 nan 0.000 0.504 250 D N 0.786 121.187 120.400 0.003 0.000 2.752 250 D HA 0.164 4.804 4.640 0.001 0.000 0.242 250 D C -1.325 174.924 176.300 -0.086 0.000 1.295 250 D CA -0.274 53.709 54.000 -0.029 0.000 0.846 250 D CB 0.115 40.891 40.800 -0.040 0.000 1.454 250 D HN -0.037 nan 8.370 nan 0.000 0.535 251 I N 3.042 123.554 120.570 -0.096 0.000 2.306 251 I HA 0.387 4.558 4.170 0.001 0.000 0.288 251 I C 0.637 176.505 176.117 -0.414 0.000 1.036 251 I CA -0.559 60.593 61.300 -0.246 0.000 1.221 251 I CB 0.888 38.744 38.000 -0.239 0.000 1.385 251 I HN -0.118 nan 8.210 nan 0.000 0.472 252 R N 5.569 125.755 120.500 -0.523 0.000 2.540 252 R HA 0.760 5.101 4.340 0.001 0.000 0.287 252 R C -1.320 174.489 176.300 -0.819 0.000 0.980 252 R CA -0.575 55.235 56.100 -0.483 0.000 0.966 252 R CB 1.647 31.787 30.300 -0.268 0.000 1.106 252 R HN 0.316 nan 8.270 nan 0.000 0.480 253 F N 0.758 120.552 119.950 -0.260 0.000 2.613 253 F HA 0.256 4.784 4.527 0.001 0.000 0.310 253 F C 0.444 176.162 175.800 -0.136 0.000 1.085 253 F CA -1.015 56.827 58.000 -0.263 0.000 0.945 253 F CB 1.246 40.006 39.000 -0.400 0.000 1.298 253 F HN 0.548 nan 8.300 nan 0.000 0.455 254 F N 0.133 120.120 119.950 0.061 0.000 2.717 254 F HA 0.689 5.217 4.527 0.001 0.000 0.297 254 F C 0.420 176.223 175.800 0.005 0.000 1.113 254 F CA -0.204 57.803 58.000 0.011 0.000 1.319 254 F CB 0.025 39.028 39.000 0.004 0.000 1.097 254 F HN 0.295 nan 8.300 nan 0.000 0.595 255 A N 2.013 124.445 122.820 -0.647 0.000 2.253 255 A HA 0.496 4.817 4.320 0.001 0.000 0.316 255 A C 0.951 178.158 177.584 -0.629 0.000 1.327 255 A CA -0.507 51.101 52.037 -0.716 0.000 0.917 255 A CB 0.588 18.637 19.000 -1.585 0.000 1.162 255 A HN 0.458 nan 8.150 nan 0.000 0.535 256 M N 3.391 122.849 119.600 -0.236 0.000 2.279 256 M HA -0.087 4.394 4.480 0.001 0.000 0.264 256 M C 1.314 177.445 176.300 -0.283 0.000 1.062 256 M CA 1.924 57.111 55.300 -0.189 0.000 1.099 256 M CB -0.996 31.618 32.600 0.024 0.000 1.394 256 M HN 0.842 nan 8.290 nan 0.000 0.426 257 F N -2.098 117.644 119.950 -0.347 0.000 2.234 257 F HA -0.058 4.470 4.527 0.002 0.000 0.299 257 F C 1.898 177.369 175.800 -0.547 0.000 1.087 257 F CA 1.614 59.322 58.000 -0.487 0.000 1.340 257 F CB -1.658 36.896 39.000 -0.743 0.000 1.031 257 F HN 0.289 nan 8.300 nan 0.000 0.500 258 H N 0.326 118.686 119.070 -1.182 0.000 2.357 258 H HA 0.077 4.633 4.556 0.001 0.000 0.301 258 H C 2.437 177.136 175.328 -1.049 0.000 1.082 258 H CA 0.550 56.049 56.048 -0.914 0.000 1.342 258 H CB -0.080 29.159 29.762 -0.872 0.000 1.389 258 H HN 0.404 nan 8.280 nan 0.000 0.511 259 A N 0.645 122.743 122.820 -1.204 0.000 1.902 259 A HA -0.146 4.175 4.320 0.001 0.000 0.217 259 A C 2.561 179.981 177.584 -0.274 0.000 1.181 259 A CA 1.564 52.888 52.037 -1.188 0.000 0.623 259 A CB -0.803 17.722 19.000 -0.792 0.000 0.818 259 A HN 0.212 nan 8.150 nan 0.000 0.443 260 V N 0.325 120.119 119.914 -0.200 0.000 2.427 260 V HA -0.228 3.892 4.120 0.001 0.000 0.248 260 V C 2.300 178.294 176.094 -0.167 0.000 1.051 260 V CA 2.367 64.601 62.300 -0.110 0.000 1.048 260 V CB -0.781 31.035 31.823 -0.012 0.000 0.666 260 V HN 0.668 nan 8.190 nan 0.000 0.456 261 D N -0.426 119.939 120.400 -0.059 0.000 2.123 261 D HA -0.240 4.400 4.640 0.001 0.000 0.196 261 D C 1.897 178.185 176.300 -0.020 0.000 0.992 261 D CA 1.399 55.416 54.000 0.028 0.000 0.833 261 D CB -0.175 40.774 40.800 0.248 0.000 0.954 261 D HN 0.401 nan 8.370 nan 0.000 0.455 262 F N 0.289 120.158 119.950 -0.134 0.000 2.102 262 F HA -0.162 4.365 4.527 0.001 0.000 0.298 262 F C 2.156 177.977 175.800 0.035 0.000 1.105 262 F CA 1.106 59.141 58.000 0.057 0.000 1.239 262 F CB -0.499 38.562 39.000 0.101 0.000 0.991 262 F HN -0.131 nan 8.300 nan 0.000 0.474 263 V N 1.208 121.063 119.914 -0.098 0.000 2.282 263 V HA -0.392 3.729 4.120 0.001 0.000 0.249 263 V C 2.519 178.324 176.094 -0.482 0.000 1.057 263 V CA 2.469 64.572 62.300 -0.329 0.000 1.032 263 V CB -0.940 30.691 31.823 -0.320 0.000 0.645 263 V HN 0.397 nan 8.190 nan 0.000 0.447 264 K N 0.199 120.179 120.400 -0.700 0.000 2.113 264 K HA -0.246 4.075 4.320 0.001 0.000 0.208 264 K C 1.776 178.177 176.600 -0.331 0.000 1.047 264 K CA 2.085 57.938 56.287 -0.723 0.000 0.928 264 K CB -0.192 31.954 32.500 -0.591 0.000 0.716 264 K HN 0.459 nan 8.250 nan 0.000 0.446 265 N N -0.372 118.137 118.700 -0.318 0.000 2.463 265 N HA -0.050 4.691 4.740 0.001 0.000 0.181 265 N C 0.845 176.006 175.510 -0.581 0.000 1.078 265 N CA 0.783 53.606 53.050 -0.379 0.000 0.902 265 N CB 0.248 38.511 38.487 -0.374 0.000 0.970 265 N HN 0.419 nan 8.380 nan 0.000 0.451 266 H N -1.318 117.518 119.070 -0.391 0.000 3.205 266 H HA 0.169 4.726 4.556 0.001 0.000 0.252 266 H C 1.500 176.686 175.328 -0.237 0.000 1.015 266 H CA -0.261 55.573 56.048 -0.356 0.000 1.192 266 H CB 0.523 29.932 29.762 -0.588 0.000 1.474 266 H HN -0.004 nan 8.280 nan 0.000 0.484 267 L N 2.202 123.355 121.223 -0.117 0.000 2.127 267 L HA -0.117 4.224 4.340 0.001 0.000 0.211 267 L C 2.354 179.197 176.870 -0.045 0.000 1.089 267 L CA 1.684 56.476 54.840 -0.080 0.000 0.757 267 L CB -0.285 41.743 42.059 -0.051 0.000 0.899 267 L HN 0.001 nan 8.230 nan 0.000 0.434 268 K N -1.009 119.367 120.400 -0.040 0.000 2.283 268 K HA -0.125 4.196 4.320 0.001 0.000 0.202 268 K C 1.103 177.686 176.600 -0.028 0.000 1.048 268 K CA 1.285 57.556 56.287 -0.027 0.000 0.948 268 K CB 0.057 32.541 32.500 -0.026 0.000 0.742 268 K HN 0.459 nan 8.250 nan 0.000 0.458 269 N N 0.015 118.695 118.700 -0.034 0.000 2.294 269 N HA 0.017 4.758 4.740 0.001 0.000 0.186 269 N C -0.158 175.355 175.510 0.004 0.000 1.107 269 N CA 0.177 53.218 53.050 -0.016 0.000 0.884 269 N CB 0.870 39.343 38.487 -0.024 0.000 1.030 269 N HN 0.039 nan 8.380 nan 0.000 0.482 270 R N 0.356 120.856 120.500 -0.000 0.000 2.626 270 R HA 0.283 4.624 4.340 0.001 0.000 0.274 270 R C -1.363 174.922 176.300 -0.025 0.000 1.031 270 R CA -0.610 55.498 56.100 0.013 0.000 0.898 270 R CB 1.213 31.540 30.300 0.044 0.000 1.222 270 R HN -0.118 nan 8.270 nan 0.000 0.455 271 N N 2.891 121.577 118.700 -0.023 0.000 2.508 271 N HA 0.298 5.038 4.740 0.001 0.000 0.264 271 N C -0.600 174.801 175.510 -0.181 0.000 1.216 271 N CA 0.333 53.304 53.050 -0.131 0.000 0.943 271 N CB 0.713 39.142 38.487 -0.096 0.000 1.113 271 N HN 0.407 nan 8.380 nan 0.000 0.447 272 I N 2.096 122.439 120.570 -0.377 0.000 2.478 272 I HA 0.262 4.433 4.170 0.001 0.000 0.287 272 I C -0.890 174.937 176.117 -0.483 0.000 1.042 272 I CA -0.697 60.425 61.300 -0.296 0.000 1.067 272 I CB 0.975 38.799 38.000 -0.294 0.000 1.233 272 I HN 0.305 nan 8.210 nan 0.000 0.431 273 Y N 4.082 124.406 120.300 0.039 0.000 2.488 273 Y HA 0.820 5.371 4.550 0.002 0.000 0.325 273 Y C 0.426 176.429 175.900 0.172 0.000 1.204 273 Y CA -0.683 57.463 58.100 0.078 0.000 1.229 273 Y CB 1.803 40.304 38.460 0.069 0.000 1.274 273 Y HN 0.587 nan 8.280 nan 0.000 0.493 274 A N 0.973 123.985 122.820 0.321 0.000 2.539 274 A HA 0.747 5.068 4.320 0.001 0.000 0.296 274 A C -1.486 176.217 177.584 0.198 0.000 1.073 274 A CA -0.918 51.323 52.037 0.340 0.000 0.700 274 A CB 1.442 20.674 19.000 0.386 0.000 1.296 274 A HN 0.762 nan 8.150 nan 0.000 0.405 275 E N 0.766 121.049 120.200 0.139 0.000 2.199 275 E HA 0.620 4.970 4.350 0.001 0.000 0.265 275 E C -1.467 175.147 176.600 0.023 0.000 0.882 275 E CA -0.196 56.240 56.400 0.061 0.000 0.759 275 E CB 2.265 31.989 29.700 0.041 0.000 1.148 275 E HN 0.538 nan 8.360 nan 0.000 0.412 276 I N 1.948 122.516 120.570 -0.003 0.000 2.533 276 I HA 0.286 4.457 4.170 0.001 0.000 0.290 276 I C -0.570 175.524 176.117 -0.039 0.000 1.056 276 I CA -0.569 60.715 61.300 -0.026 0.000 1.057 276 I CB 2.441 40.421 38.000 -0.033 0.000 1.240 276 I HN 0.379 nan 8.210 nan 0.000 0.423 277 T N 4.106 118.646 114.554 -0.024 0.000 2.771 277 T HA 0.758 5.108 4.350 0.001 0.000 0.281 277 T C 0.016 174.722 174.700 0.010 0.000 0.982 277 T CA -0.605 61.488 62.100 -0.011 0.000 0.978 277 T CB 1.667 70.531 68.868 -0.007 0.000 0.930 277 T HN 0.896 nan 8.240 nan 0.000 0.447 278 G N 1.634 110.460 108.800 0.044 0.000 2.559 278 G HA2 0.548 4.509 3.960 0.001 0.000 0.291 278 G HA3 0.548 4.509 3.960 0.001 0.000 0.291 278 G C -1.726 173.279 174.900 0.176 0.000 1.424 278 G CA -0.878 44.281 45.100 0.098 0.000 0.786 278 G HN 0.646 nan 8.290 nan 0.000 0.485 279 K N 0.796 121.290 120.400 0.157 0.000 2.227 279 K HA 0.229 4.550 4.320 0.001 0.000 0.280 279 K C -0.162 176.498 176.600 0.099 0.000 1.041 279 K CA -0.681 55.673 56.287 0.111 0.000 0.905 279 K CB 0.647 33.167 32.500 0.034 0.000 1.068 279 K HN 0.460 nan 8.250 nan 0.000 0.470 280 N N 5.227 123.927 118.700 -0.001 0.000 2.431 280 N HA -0.011 4.729 4.740 0.001 0.000 0.265 280 N C 0.670 176.029 175.510 -0.253 0.000 1.184 280 N CA 0.236 53.058 53.050 -0.380 0.000 0.943 280 N CB 0.605 38.960 38.487 -0.220 0.000 1.080 280 N HN 0.677 nan 8.380 nan 0.000 0.477 281 L N 2.340 123.385 121.223 -0.295 0.000 2.395 281 L HA -0.034 4.307 4.340 0.001 0.000 0.218 281 L C 1.829 178.627 176.870 -0.120 0.000 1.130 281 L CA 0.473 55.225 54.840 -0.146 0.000 0.826 281 L CB -0.055 41.941 42.059 -0.105 0.000 0.941 281 L HN 0.525 nan 8.230 nan 0.000 0.451 282 E N 0.466 120.573 120.200 -0.155 0.000 2.033 282 E HA -0.143 4.208 4.350 0.001 0.000 0.189 282 E C 2.307 178.864 176.600 -0.073 0.000 0.979 282 E CA 1.524 57.864 56.400 -0.100 0.000 0.802 282 E CB 0.091 29.730 29.700 -0.102 0.000 0.763 282 E HN 0.329 nan 8.360 nan 0.000 0.449 283 S N -1.719 113.934 115.700 -0.079 0.000 2.503 283 S HA 0.201 4.671 4.470 0.001 0.000 0.217 283 S C 1.733 176.312 174.600 -0.034 0.000 0.999 283 S CA 0.659 58.832 58.200 -0.045 0.000 0.914 283 S CB 0.336 63.517 63.200 -0.032 0.000 0.782 283 S HN 0.461 nan 8.310 nan 0.000 0.520 284 G N 1.273 110.047 108.800 -0.044 0.000 2.184 284 G HA2 -0.281 3.680 3.960 0.001 0.000 0.264 284 G HA3 -0.281 3.680 3.960 0.001 0.000 0.264 284 G C 0.156 175.050 174.900 -0.010 0.000 0.975 284 G CA 0.256 45.340 45.100 -0.026 0.000 0.642 284 G HN 0.619 nan 8.290 nan 0.000 0.536 285 R N -0.543 119.956 120.500 -0.003 0.000 2.536 285 R HA 0.659 4.999 4.340 0.001 0.000 0.279 285 R C 0.634 176.962 176.300 0.046 0.000 1.001 285 R CA -0.835 55.276 56.100 0.018 0.000 1.027 285 R CB 0.933 31.245 30.300 0.020 0.000 1.096 285 R HN 0.196 nan 8.270 nan 0.000 0.502 286 L N 2.393 123.642 121.223 0.044 0.000 2.416 286 L HA 0.149 4.489 4.340 0.001 0.000 0.272 286 L C 0.202 177.118 176.870 0.077 0.000 1.161 286 L CA 0.682 55.558 54.840 0.060 0.000 0.845 286 L CB 0.466 42.545 42.059 0.033 0.000 1.119 286 L HN 0.538 nan 8.230 nan 0.000 0.464 287 E N 0.707 120.971 120.200 0.107 0.000 2.393 287 E HA 0.426 4.777 4.350 0.001 0.000 0.273 287 E C -1.056 175.563 176.600 0.032 0.000 0.918 287 E CA -0.801 55.653 56.400 0.089 0.000 0.773 287 E CB 2.371 32.172 29.700 0.168 0.000 1.275 287 E HN 0.556 nan 8.360 nan 0.000 0.451 288 T N -0.284 114.274 114.554 0.005 0.000 2.779 288 T HA 0.663 5.014 4.350 0.001 0.000 0.280 288 T C -0.325 174.346 174.700 -0.048 0.000 0.987 288 T CA -0.775 61.312 62.100 -0.022 0.000 0.966 288 T CB 0.335 69.198 68.868 -0.009 0.000 0.933 288 T HN 0.233 nan 8.240 nan 0.000 0.442 289 L N 3.104 124.276 121.223 -0.086 0.000 2.342 289 L HA 0.811 5.152 4.340 0.001 0.000 0.271 289 L C 0.389 177.237 176.870 -0.036 0.000 1.008 289 L CA -1.023 53.756 54.840 -0.100 0.000 0.818 289 L CB 2.402 44.325 42.059 -0.227 0.000 1.296 289 L HN 0.981 nan 8.230 nan 0.000 0.427 290 T N -1.268 113.283 114.554 -0.005 0.000 2.906 290 T HA 0.941 5.292 4.350 0.001 0.000 0.295 290 T C -0.245 174.494 174.700 0.064 0.000 1.061 290 T CA -0.296 61.829 62.100 0.041 0.000 1.000 290 T CB 2.508 71.402 68.868 0.043 0.000 1.103 290 T HN 1.022 nan 8.240 nan 0.000 0.486 291 G N 0.767 109.640 108.800 0.120 0.000 2.336 291 G HA2 0.445 4.406 3.960 0.001 0.000 0.286 291 G HA3 0.445 4.406 3.960 0.001 0.000 0.286 291 G C -1.846 173.174 174.900 0.200 0.000 1.269 291 G CA -1.098 44.089 45.100 0.145 0.000 0.873 291 G HN 0.833 nan 8.290 nan 0.000 0.494 292 R N -0.253 120.320 120.500 0.122 0.000 2.460 292 R HA 0.634 4.975 4.340 0.001 0.000 0.303 292 R C -0.485 175.774 176.300 -0.068 0.000 0.968 292 R CA -0.540 55.528 56.100 -0.055 0.000 0.889 292 R CB 1.721 31.953 30.300 -0.113 0.000 1.123 292 R HN 0.377 nan 8.270 nan 0.000 0.455 293 V N 6.060 125.889 119.914 -0.142 0.000 2.479 293 V HA 0.018 4.139 4.120 0.001 0.000 0.281 293 V C 1.067 177.109 176.094 -0.087 0.000 1.031 293 V CA 0.111 62.357 62.300 -0.090 0.000 1.038 293 V CB 1.195 32.910 31.823 -0.181 0.000 0.981 293 V HN 0.790 nan 8.190 nan 0.000 0.478 294 V N 1.822 121.732 119.914 -0.006 0.000 3.556 294 V HA 0.798 4.919 4.120 0.001 0.000 0.287 294 V C 0.633 176.741 176.094 0.025 0.000 1.422 294 V CA 0.750 63.053 62.300 0.005 0.000 1.038 294 V CB 0.040 31.881 31.823 0.031 0.000 0.850 294 V HN 0.984 nan 8.190 nan 0.000 0.437 295 G N -0.067 108.740 108.800 0.011 0.000 2.428 295 G HA2 0.605 4.566 3.960 0.001 0.000 0.304 295 G HA3 0.605 4.566 3.960 0.001 0.000 0.304 295 G C -1.679 173.001 174.900 -0.368 0.000 1.303 295 G CA -0.104 44.916 45.100 -0.133 0.000 0.825 295 G HN 1.057 nan 8.290 nan 0.000 0.484 296 Y N -2.729 117.071 120.300 -0.833 0.000 2.702 296 Y HA 0.787 5.338 4.550 0.001 0.000 0.336 296 Y C -0.863 174.738 175.900 -0.499 0.000 1.203 296 Y CA -1.210 56.442 58.100 -0.746 0.000 1.072 296 Y CB 1.156 39.453 38.460 -0.271 0.000 1.327 296 Y HN 0.601 nan 8.280 nan 0.000 0.456 297 T N 3.422 117.963 114.554 -0.022 0.000 2.812 297 T HA 0.584 4.935 4.350 0.001 0.000 0.282 297 T C -1.834 173.018 174.700 0.253 0.000 0.990 297 T CA -0.400 61.769 62.100 0.114 0.000 0.960 297 T CB 1.309 70.309 68.868 0.220 0.000 0.948 297 T HN 0.707 nan 8.240 nan 0.000 0.438 298 L N 3.509 124.886 121.223 0.257 0.000 2.485 298 L HA 0.519 4.860 4.340 0.001 0.000 0.260 298 L C -0.632 176.342 176.870 0.173 0.000 0.998 298 L CA -0.205 54.783 54.840 0.247 0.000 0.883 298 L CB 1.346 43.584 42.059 0.299 0.000 1.196 298 L HN 0.539 nan 8.230 nan 0.000 0.443 299 S N 5.718 121.502 115.700 0.140 0.000 2.543 299 S HA 0.301 4.772 4.470 0.001 0.000 0.299 299 S C 1.321 175.981 174.600 0.100 0.000 1.125 299 S CA -0.624 57.637 58.200 0.102 0.000 1.098 299 S CB 0.609 63.860 63.200 0.085 0.000 1.063 299 S HN 0.505 nan 8.310 nan 0.000 0.493 300 L N 2.416 123.696 121.223 0.096 0.000 2.017 300 L HA -0.065 4.276 4.340 0.001 0.000 0.208 300 L C 2.567 179.474 176.870 0.061 0.000 1.073 300 L CA 1.704 56.600 54.840 0.094 0.000 0.745 300 L CB -0.829 41.262 42.059 0.053 0.000 0.894 300 L HN 0.556 nan 8.230 nan 0.000 0.432 301 R N 0.589 121.115 120.500 0.044 0.000 2.120 301 R HA -0.169 4.172 4.340 0.001 0.000 0.234 301 R C 1.706 178.024 176.300 0.030 0.000 1.123 301 R CA 1.300 57.418 56.100 0.030 0.000 0.975 301 R CB -0.196 30.120 30.300 0.026 0.000 0.866 301 R HN 0.672 nan 8.270 nan 0.000 0.446 302 E N -1.033 119.192 120.200 0.041 0.000 2.498 302 E HA 0.305 4.656 4.350 0.001 0.000 0.203 302 E C 0.402 177.030 176.600 0.045 0.000 1.013 302 E CA 0.510 56.934 56.400 0.041 0.000 0.927 302 E CB 0.560 30.287 29.700 0.045 0.000 1.012 302 E HN 0.084 nan 8.360 nan 0.000 0.482 303 A N -0.038 122.812 122.820 0.049 0.000 2.952 303 A HA -0.156 4.165 4.320 0.001 0.000 0.252 303 A C 0.410 178.039 177.584 0.076 0.000 1.323 303 A CA 0.766 52.825 52.037 0.037 0.000 0.957 303 A CB -2.370 16.614 19.000 -0.027 0.000 1.130 303 A HN 0.228 nan 8.150 nan 0.000 0.799 304 V N 2.673 122.646 119.914 0.097 0.000 2.555 304 V HA 0.501 4.622 4.120 0.001 0.000 0.286 304 V C 0.353 176.534 176.094 0.144 0.000 1.044 304 V CA 0.406 62.778 62.300 0.120 0.000 1.026 304 V CB 1.069 32.956 31.823 0.108 0.000 0.981 304 V HN 0.865 nan 8.190 nan 0.000 0.480 305 N N 3.826 122.623 118.700 0.162 0.000 2.406 305 N HA 0.454 5.195 4.740 0.001 0.000 0.283 305 N C -1.588 174.029 175.510 0.179 0.000 1.074 305 N CA -0.771 52.385 53.050 0.176 0.000 0.916 305 N CB 2.581 41.173 38.487 0.174 0.000 1.639 305 N HN 0.739 nan 8.380 nan 0.000 0.485 306 N N -0.109 118.708 118.700 0.195 0.000 2.710 306 N HA 0.474 5.215 4.740 0.001 0.000 0.257 306 N C -0.956 174.682 175.510 0.213 0.000 1.327 306 N CA -0.962 52.213 53.050 0.207 0.000 0.861 306 N CB 1.409 40.037 38.487 0.234 0.000 1.532 306 N HN 0.602 nan 8.380 nan 0.000 0.499 307 I N -2.672 118.028 120.570 0.218 0.000 2.577 307 I HA 0.620 4.790 4.170 0.001 0.000 0.305 307 I C -0.853 175.469 176.117 0.341 0.000 0.986 307 I CA -0.814 60.605 61.300 0.199 0.000 1.189 307 I CB 1.292 39.411 38.000 0.198 0.000 1.355 307 I HN 0.448 nan 8.210 nan 0.000 0.476 308 H N 5.194 124.331 119.070 0.112 0.000 2.595 308 H HA 0.569 5.126 4.556 0.001 0.000 0.313 308 H C -1.061 174.304 175.328 0.061 0.000 1.023 308 H CA -0.960 55.134 56.048 0.077 0.000 1.218 308 H CB 1.496 31.286 29.762 0.047 0.000 1.403 308 H HN 0.503 nan 8.280 nan 0.000 0.477 309 L N 2.483 123.812 121.223 0.176 0.000 2.305 309 L HA 0.295 4.636 4.340 0.001 0.000 0.284 309 L C 0.298 177.217 176.870 0.081 0.000 1.013 309 L CA -0.415 54.489 54.840 0.107 0.000 0.819 309 L CB 1.265 43.375 42.059 0.086 0.000 1.227 309 L HN 0.597 nan 8.230 nan 0.000 0.417 310 E N 3.587 123.826 120.200 0.067 0.000 2.180 310 E HA 0.322 4.672 4.350 0.001 0.000 0.283 310 E C -0.722 175.913 176.600 0.058 0.000 1.061 310 E CA -0.181 56.254 56.400 0.059 0.000 0.861 310 E CB 0.592 30.323 29.700 0.052 0.000 1.056 310 E HN 0.765 nan 8.360 nan 0.000 0.407 311 T N 0.436 115.020 114.554 0.050 0.000 2.905 311 T HA 0.187 4.538 4.350 0.001 0.000 0.283 311 T C 1.111 175.837 174.700 0.044 0.000 1.031 311 T CA -0.530 61.595 62.100 0.042 0.000 1.002 311 T CB 1.270 70.151 68.868 0.022 0.000 1.200 311 T HN 0.566 nan 8.240 nan 0.000 0.560 312 E N 0.505 120.729 120.200 0.039 0.000 2.401 312 E HA -0.145 4.206 4.350 0.001 0.000 0.199 312 E C 0.670 177.293 176.600 0.039 0.000 1.023 312 E CA 0.800 57.223 56.400 0.037 0.000 0.859 312 E CB -0.355 29.364 29.700 0.032 0.000 0.780 312 E HN 0.511 nan 8.360 nan 0.000 0.523 313 N N 0.934 119.661 118.700 0.045 0.000 2.235 313 N HA 0.170 4.910 4.740 0.001 0.000 0.209 313 N C 0.443 175.985 175.510 0.052 0.000 1.122 313 N CA 0.843 53.924 53.050 0.051 0.000 0.845 313 N CB 1.347 39.875 38.487 0.068 0.000 1.004 313 N HN 0.346 nan 8.380 nan 0.000 0.499 314 G N -0.279 108.550 108.800 0.048 0.000 2.498 314 G HA2 -0.183 3.777 3.960 0.001 0.000 0.651 314 G HA3 -0.183 3.777 3.960 0.001 0.000 0.651 314 G C -1.045 173.886 174.900 0.052 0.000 1.284 314 G CA -0.877 44.250 45.100 0.045 0.000 0.950 314 G HN -0.035 nan 8.290 nan 0.000 0.511 315 V N 0.900 120.841 119.914 0.045 0.000 2.432 315 V HA 0.520 4.641 4.120 0.001 0.000 0.271 315 V C 1.117 177.243 176.094 0.054 0.000 1.046 315 V CA 0.273 62.604 62.300 0.050 0.000 0.945 315 V CB 0.555 32.401 31.823 0.038 0.000 0.992 315 V HN 1.639 nan 8.190 nan 0.000 0.471 316 V N 2.772 122.738 119.914 0.086 0.000 2.815 316 V HA 0.674 4.795 4.120 0.001 0.000 0.314 316 V C -0.405 175.770 176.094 0.135 0.000 1.064 316 V CA -1.235 61.141 62.300 0.127 0.000 0.952 316 V CB 1.901 33.862 31.823 0.230 0.000 1.020 316 V HN 0.744 nan 8.190 nan 0.000 0.439 317 K N 2.156 122.639 120.400 0.138 0.000 2.183 317 K HA 0.707 5.028 4.320 0.001 0.000 0.274 317 K C -1.261 175.478 176.600 0.231 0.000 1.009 317 K CA -0.600 55.787 56.287 0.167 0.000 0.888 317 K CB 1.984 34.538 32.500 0.091 0.000 1.078 317 K HN 0.619 nan 8.250 nan 0.000 0.459 318 V N 2.627 122.677 119.914 0.227 0.000 2.350 318 V HA 0.346 4.466 4.120 0.001 0.000 0.285 318 V C 0.522 176.726 176.094 0.184 0.000 1.014 318 V CA -0.843 61.585 62.300 0.213 0.000 0.831 318 V CB 1.304 33.218 31.823 0.151 0.000 1.000 318 V HN 0.953 nan 8.190 nan 0.000 0.433 319 G N 2.840 111.742 108.800 0.170 0.000 2.511 319 G HA2 0.685 4.646 3.960 0.001 0.000 0.316 319 G HA3 0.685 4.646 3.960 0.001 0.000 0.316 319 G C 0.290 175.265 174.900 0.124 0.000 1.210 319 G CA 0.005 45.195 45.100 0.151 0.000 0.969 319 G HN 0.922 nan 8.290 nan 0.000 0.492 320 G N -1.343 107.539 108.800 0.137 0.000 2.606 320 G HA2 0.439 4.400 3.960 0.001 0.000 0.262 320 G HA3 0.439 4.400 3.960 0.001 0.000 0.262 320 G C 0.262 175.173 174.900 0.018 0.000 1.394 320 G CA -0.944 44.224 45.100 0.113 0.000 1.044 320 G HN 0.656 nan 8.290 nan 0.000 0.553 321 M N -0.532 118.976 119.600 -0.152 0.000 2.240 321 M HA 0.142 4.623 4.480 0.001 0.000 0.346 321 M C -0.242 175.824 176.300 -0.391 0.000 1.236 321 M CA 1.085 56.026 55.300 -0.598 0.000 0.986 321 M CB -0.473 31.412 32.600 -1.192 0.000 1.786 321 M HN 0.559 nan 8.290 nan 0.000 0.457 322 F N 0.464 120.412 119.950 -0.004 0.000 2.794 322 F HA -0.240 4.288 4.527 0.002 0.000 0.335 322 F C 0.817 176.667 175.800 0.084 0.000 0.653 322 F CA 0.326 58.368 58.000 0.069 0.000 1.266 322 F CB -2.692 36.426 39.000 0.196 0.000 1.666 322 F HN 0.724 nan 8.300 nan 0.000 0.314 323 A N 0.239 123.155 122.820 0.160 0.000 2.520 323 A HA 0.458 4.779 4.320 0.001 0.000 0.235 323 A C 1.046 178.697 177.584 0.112 0.000 1.065 323 A CA 0.704 52.828 52.037 0.145 0.000 0.764 323 A CB 0.455 19.522 19.000 0.111 0.000 1.002 323 A HN 0.348 nan 8.150 nan 0.000 0.502 324 V N 2.126 122.101 119.914 0.102 0.000 3.058 324 V HA -0.000 4.120 4.120 0.001 0.000 0.233 324 V C 1.867 177.990 176.094 0.049 0.000 1.255 324 V CA 1.110 63.451 62.300 0.067 0.000 1.267 324 V CB -0.395 31.468 31.823 0.066 0.000 1.049 324 V HN 0.932 nan 8.190 nan 0.000 0.486 325 I N -0.776 119.831 120.570 0.061 0.000 3.059 325 I HA 0.182 4.353 4.170 0.001 0.000 0.270 325 I C 0.993 177.136 176.117 0.043 0.000 1.238 325 I CA 0.526 61.854 61.300 0.046 0.000 1.478 325 I CB -0.080 37.952 38.000 0.053 0.000 1.097 325 I HN 0.203 nan 8.210 nan 0.000 0.455 326 E N 1.851 122.088 120.200 0.061 0.000 2.405 326 E HA 0.071 4.422 4.350 0.001 0.000 0.253 326 E C 0.567 177.187 176.600 0.033 0.000 1.257 326 E CA -0.106 56.336 56.400 0.070 0.000 0.960 326 E CB 0.500 30.270 29.700 0.117 0.000 1.077 326 E HN 0.136 nan 8.360 nan 0.000 0.512 327 D N -0.686 119.748 120.400 0.057 0.000 2.249 327 D HA -0.018 4.623 4.640 0.001 0.000 0.205 327 D C -0.189 175.941 176.300 -0.283 0.000 0.962 327 D CA 1.135 55.099 54.000 -0.061 0.000 0.860 327 D CB 0.227 41.065 40.800 0.062 0.000 0.955 327 D HN 0.269 nan 8.370 nan 0.000 0.505 328 Y N -0.153 120.171 120.300 0.039 0.000 2.553 328 Y HA 0.281 4.832 4.550 0.002 0.000 0.347 328 Y C -0.104 175.817 175.900 0.036 0.000 1.019 328 Y CA -1.064 57.057 58.100 0.034 0.000 1.032 328 Y CB 2.117 40.600 38.460 0.039 0.000 1.284 328 Y HN -0.354 nan 8.280 nan 0.000 0.466 329 E N 1.452 121.756 120.200 0.173 0.000 2.171 329 E HA 0.585 4.936 4.350 0.001 0.000 0.271 329 E C -1.475 175.178 176.600 0.089 0.000 0.916 329 E CA -0.377 56.080 56.400 0.095 0.000 0.774 329 E CB 1.551 31.267 29.700 0.026 0.000 1.128 329 E HN 0.509 nan 8.360 nan 0.000 0.403 330 S N 2.031 117.766 115.700 0.058 0.000 2.548 330 S HA 0.324 4.795 4.470 0.001 0.000 0.276 330 S C -0.244 174.364 174.600 0.014 0.000 1.129 330 S CA -0.427 57.794 58.200 0.034 0.000 0.931 330 S CB 1.491 64.716 63.200 0.041 0.000 1.068 330 S HN 0.588 nan 8.310 nan 0.000 0.480 331 T N 0.523 115.082 114.554 0.008 0.000 3.228 331 T HA 0.463 4.814 4.350 0.001 0.000 0.278 331 T C -0.308 174.436 174.700 0.072 0.000 1.014 331 T CA -0.365 61.772 62.100 0.061 0.000 0.904 331 T CB -0.264 68.624 68.868 0.035 0.000 1.110 331 T HN 0.588 nan 8.240 nan 0.000 0.541 332 E N 1.281 121.496 120.200 0.025 0.000 2.731 332 E HA 0.462 4.813 4.350 0.001 0.000 0.248 332 E C -1.303 175.281 176.600 -0.028 0.000 1.084 332 E CA -0.363 56.039 56.400 0.004 0.000 0.776 332 E CB 1.263 30.958 29.700 -0.009 0.000 1.404 332 E HN 0.468 nan 8.360 nan 0.000 0.395 333 I N 2.212 122.748 120.570 -0.056 0.000 2.465 333 I HA 0.358 4.529 4.170 0.001 0.000 0.291 333 I C -0.408 175.582 176.117 -0.211 0.000 1.014 333 I CA -0.669 60.544 61.300 -0.145 0.000 1.093 333 I CB 1.733 39.607 38.000 -0.210 0.000 1.267 333 I HN 0.104 nan 8.210 nan 0.000 0.431 334 K N 6.224 126.511 120.400 -0.189 0.000 2.426 334 K HA 0.564 4.885 4.320 0.001 0.000 0.254 334 K C -1.748 174.844 176.600 -0.015 0.000 0.936 334 K CA -0.473 55.728 56.287 -0.143 0.000 0.801 334 K CB 1.254 33.723 32.500 -0.051 0.000 1.139 334 K HN 0.250 nan 8.250 nan 0.000 0.424 335 F N 3.649 123.631 119.950 0.053 0.000 2.432 335 F HA 0.528 5.056 4.527 0.001 0.000 0.329 335 F C 0.010 175.850 175.800 0.067 0.000 1.076 335 F CA -1.202 56.847 58.000 0.082 0.000 1.018 335 F CB 1.128 40.191 39.000 0.104 0.000 1.201 335 F HN 0.283 nan 8.300 nan 0.000 0.489 336 I N 3.780 124.555 120.570 0.342 0.000 2.468 336 I HA 0.278 4.449 4.170 0.001 0.000 0.285 336 I C -0.617 175.665 176.117 0.274 0.000 1.039 336 I CA -0.504 60.942 61.300 0.243 0.000 1.074 336 I CB 1.290 39.414 38.000 0.207 0.000 1.228 336 I HN 0.264 nan 8.210 nan 0.000 0.436 337 M N 3.755 123.481 119.600 0.211 0.000 2.238 337 M HA 0.268 4.749 4.480 0.001 0.000 0.347 337 M C 0.900 177.337 176.300 0.228 0.000 1.173 337 M CA -0.166 55.252 55.300 0.198 0.000 1.147 337 M CB 0.356 33.049 32.600 0.154 0.000 1.547 337 M HN 0.742 nan 8.290 nan 0.000 0.455 338 G N 1.132 110.090 108.800 0.263 0.000 2.340 338 G HA2 0.369 4.330 3.960 0.001 0.000 0.245 338 G HA3 0.369 4.330 3.960 0.001 0.000 0.245 338 G C 0.946 175.944 174.900 0.163 0.000 1.294 338 G CA 0.258 45.550 45.100 0.321 0.000 0.896 338 G HN 1.166 nan 8.290 nan 0.000 0.522 339 G N 1.182 110.048 108.800 0.110 0.000 2.225 339 G HA2 -0.305 3.656 3.960 0.001 0.000 0.254 339 G HA3 -0.305 3.656 3.960 0.001 0.000 0.254 339 G C 1.834 176.763 174.900 0.048 0.000 0.988 339 G CA 1.135 46.272 45.100 0.061 0.000 0.625 339 G HN 1.894 nan 8.290 nan 0.000 0.527 340 S N 0.101 115.839 115.700 0.063 0.000 2.419 340 S HA 0.009 4.479 4.470 0.001 0.000 0.233 340 S C 2.002 176.619 174.600 0.027 0.000 1.016 340 S CA 1.427 59.657 58.200 0.050 0.000 0.974 340 S CB -0.243 62.996 63.200 0.066 0.000 0.786 340 S HN 0.635 nan 8.310 nan 0.000 0.492 341 R N 1.738 122.246 120.500 0.014 0.000 2.276 341 R HA 0.175 4.516 4.340 0.001 0.000 0.196 341 R C 1.251 177.548 176.300 -0.006 0.000 0.961 341 R CA 0.604 56.703 56.100 -0.002 0.000 1.024 341 R CB -0.167 30.123 30.300 -0.018 0.000 0.940 341 R HN 0.656 nan 8.270 nan 0.000 0.480 342 S N 0.000 115.699 115.700 -0.002 0.000 2.498 342 S HA 0.000 4.471 4.470 0.001 0.000 0.327 342 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 342 S CB 0.000 63.200 63.200 0.001 0.000 0.593 342 S HN 0.000 nan 8.310 nan 0.000 0.517