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 1o9s_1_B DATA FIRST_RESID 117 DATA SEQUENCE GVCWIYYPDG GSLVGEVNED GEMTGEKIAY VYPDERTALY GKFIDGEMIE DATA SEQUENCE GKLATLMSTE EGRPHFELMP GNSVYHFDKS TSSCISTNAL LPDPYESERV DATA SEQUENCE YVAESLISSA GEGLFSKVAV GPNTVMSFYN GVRITHQEVD SRDWALNGNT DATA SEQUENCE LSLDEETVID VPEPYNHVSK YCASLGHKAN HSFTPNCIYD MFVHPRFGPI DATA SEQUENCE KCIRTLRAVE ADEELTVAYG YDHSPPGKSG PEAPEWYQVE LKAFQATQQK 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 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 117 G C 0.000 174.894 174.900 -0.009 0.000 0.946 117 G CA 0.000 45.108 45.100 0.013 0.000 0.502 118 V N 0.897 120.798 119.914 -0.022 0.000 2.717 118 V HA 0.069 4.190 4.120 0.001 0.000 0.302 118 V C 1.356 177.433 176.094 -0.028 0.000 1.097 118 V CA 0.233 62.486 62.300 -0.078 0.000 1.262 118 V CB 0.012 31.815 31.823 -0.033 0.000 0.846 118 V HN 0.941 nan 8.190 nan 0.000 0.485 119 C N 7.356 126.598 119.300 -0.097 0.000 2.411 119 C HA 0.757 5.218 4.460 0.001 0.000 0.330 119 C C -0.659 174.266 174.990 -0.109 0.000 1.224 119 C CA -0.972 58.037 59.018 -0.016 0.000 1.770 119 C CB 0.519 28.237 27.740 -0.037 0.000 2.297 119 C HN 0.868 nan 8.230 nan 0.000 0.507 120 W N 5.783 127.047 121.300 -0.061 0.000 2.329 120 W HA 0.640 5.301 4.660 0.002 0.000 0.312 120 W C -0.284 176.159 176.519 -0.127 0.000 1.054 120 W CA -0.785 56.489 57.345 -0.120 0.000 1.245 120 W CB 0.916 30.366 29.460 -0.017 0.000 1.255 120 W HN 0.502 nan 8.180 nan 0.000 0.436 121 I N 4.836 125.347 120.570 -0.098 0.000 2.371 121 I HA 0.205 4.375 4.170 0.001 0.000 0.282 121 I C -0.806 175.133 176.117 -0.297 0.000 1.031 121 I CA -1.091 60.120 61.300 -0.148 0.000 1.180 121 I CB 0.313 38.173 38.000 -0.233 0.000 1.336 121 I HN 0.237 nan 8.210 nan 0.000 0.467 122 Y N 4.958 125.179 120.300 -0.132 0.000 2.304 122 Y HA 0.317 4.868 4.550 0.001 0.000 0.328 122 Y C 0.142 175.934 175.900 -0.180 0.000 1.123 122 Y CA 0.009 58.039 58.100 -0.117 0.000 1.218 122 Y CB 0.617 39.071 38.460 -0.011 0.000 1.207 122 Y HN 0.353 nan 8.280 nan 0.000 0.495 123 Y N 4.118 124.480 120.300 0.103 0.000 2.300 123 Y HA 0.141 4.692 4.550 0.001 0.000 0.328 123 Y C -1.126 174.813 175.900 0.066 0.000 1.270 123 Y CA -1.915 56.205 58.100 0.033 0.000 1.352 123 Y CB 0.280 38.696 38.460 -0.073 0.000 1.286 123 Y HN 0.511 nan 8.280 nan 0.000 0.536 124 P HA -0.181 nan 4.420 nan 0.000 0.219 124 P C 0.434 177.822 177.300 0.147 0.000 1.146 124 P CA 1.776 64.962 63.100 0.143 0.000 0.808 124 P CB -0.010 31.759 31.700 0.116 0.000 0.779 125 D N -2.095 118.386 120.400 0.136 0.000 2.348 125 D HA 0.062 4.703 4.640 0.001 0.000 0.216 125 D C 1.524 177.964 176.300 0.233 0.000 0.970 125 D CA 1.048 55.145 54.000 0.161 0.000 0.889 125 D CB -0.767 40.053 40.800 0.034 0.000 0.912 125 D HN 0.255 nan 8.370 nan 0.000 0.524 126 G N -0.990 107.952 108.800 0.237 0.000 2.238 126 G HA2 -0.152 3.809 3.960 0.001 0.000 0.217 126 G HA3 -0.152 3.809 3.960 0.001 0.000 0.217 126 G C 0.687 175.783 174.900 0.326 0.000 0.996 126 G CA -0.118 45.158 45.100 0.293 0.000 0.632 126 G HN 0.772 nan 8.290 nan 0.000 0.503 127 G N 0.055 109.000 108.800 0.242 0.000 2.634 127 G HA2 0.683 4.643 3.960 0.001 0.000 0.255 127 G HA3 0.683 4.643 3.960 0.001 0.000 0.255 127 G C 0.258 175.183 174.900 0.041 0.000 1.205 127 G CA 1.166 46.325 45.100 0.099 0.000 0.884 127 G HN 1.810 nan 8.290 nan 0.000 0.549 128 S N -1.153 114.355 115.700 -0.320 0.000 2.565 128 S HA 0.597 5.068 4.470 0.001 0.000 0.269 128 S C -1.574 172.773 174.600 -0.420 0.000 1.153 128 S CA -0.888 57.037 58.200 -0.458 0.000 0.835 128 S CB 1.770 64.431 63.200 -0.899 0.000 1.122 128 S HN 0.445 nan 8.310 nan 0.000 0.462 129 L N 1.749 122.733 121.223 -0.398 0.000 2.313 129 L HA 0.772 5.113 4.340 0.001 0.000 0.283 129 L C -0.864 175.733 176.870 -0.455 0.000 1.013 129 L CA -0.410 54.211 54.840 -0.365 0.000 0.816 129 L CB 1.506 43.392 42.059 -0.289 0.000 1.236 129 L HN 0.753 nan 8.230 nan 0.000 0.419 130 V N 2.095 121.682 119.914 -0.545 0.000 2.709 130 V HA 1.030 5.151 4.120 0.001 0.000 0.308 130 V C 0.138 175.913 176.094 -0.532 0.000 1.062 130 V CA -0.463 61.419 62.300 -0.697 0.000 0.901 130 V CB 1.470 32.627 31.823 -1.111 0.000 1.003 130 V HN 0.898 nan 8.190 nan 0.000 0.425 131 G N 2.460 110.988 108.800 -0.453 0.000 2.321 131 G HA2 0.351 4.311 3.960 0.001 0.000 0.298 131 G HA3 0.351 4.311 3.960 0.001 0.000 0.298 131 G C -1.552 173.228 174.900 -0.201 0.000 1.385 131 G CA -0.805 44.123 45.100 -0.287 0.000 0.856 131 G HN 0.744 nan 8.290 nan 0.000 0.584 132 E N -0.100 120.024 120.200 -0.126 0.000 2.324 132 E HA 0.404 4.755 4.350 0.001 0.000 0.271 132 E C 0.908 177.459 176.600 -0.081 0.000 1.028 132 E CA -0.515 55.838 56.400 -0.079 0.000 0.890 132 E CB 1.017 30.692 29.700 -0.043 0.000 1.004 132 E HN 0.793 nan 8.360 nan 0.000 0.431 133 V N 3.129 123.003 119.914 -0.067 0.000 2.686 133 V HA 0.171 4.292 4.120 0.001 0.000 0.295 133 V C 0.364 176.433 176.094 -0.041 0.000 1.055 133 V CA -1.122 61.143 62.300 -0.059 0.000 1.050 133 V CB 0.978 32.771 31.823 -0.050 0.000 0.984 133 V HN 0.760 nan 8.190 nan 0.000 0.482 134 N N 3.541 122.218 118.700 -0.038 0.000 2.326 134 N HA -0.018 4.722 4.740 0.001 0.000 0.239 134 N C 0.918 176.416 175.510 -0.021 0.000 1.301 134 N CA 0.308 53.341 53.050 -0.027 0.000 0.909 134 N CB 0.241 38.713 38.487 -0.025 0.000 1.156 134 N HN 0.919 nan 8.380 nan 0.000 0.462 135 E N -1.608 118.583 120.200 -0.016 0.000 2.510 135 E HA -0.209 4.141 4.350 0.001 0.000 0.202 135 E C -0.435 176.157 176.600 -0.012 0.000 1.072 135 E CA 1.076 57.469 56.400 -0.012 0.000 0.883 135 E CB -0.186 29.508 29.700 -0.009 0.000 0.818 135 E HN 0.617 nan 8.360 nan 0.000 0.548 136 D N -0.384 120.007 120.400 -0.015 0.000 2.440 136 D HA 0.164 4.805 4.640 0.001 0.000 0.216 136 D C 0.656 176.946 176.300 -0.017 0.000 1.150 136 D CA 0.619 54.611 54.000 -0.014 0.000 0.832 136 D CB 0.563 41.355 40.800 -0.014 0.000 0.992 136 D HN 0.295 nan 8.370 nan 0.000 0.502 137 G N 1.279 110.067 108.800 -0.020 0.000 2.198 137 G HA2 -0.278 3.683 3.960 0.001 0.000 0.257 137 G HA3 -0.278 3.683 3.960 0.001 0.000 0.257 137 G C -0.022 174.859 174.900 -0.032 0.000 1.042 137 G CA 0.067 45.152 45.100 -0.025 0.000 0.791 137 G HN 0.388 nan 8.290 nan 0.000 0.502 138 E N -0.441 119.738 120.200 -0.034 0.000 2.191 138 E HA 0.469 4.819 4.350 0.001 0.000 0.274 138 E C 0.687 177.256 176.600 -0.051 0.000 0.948 138 E CA -1.060 55.317 56.400 -0.039 0.000 0.802 138 E CB 0.724 30.406 29.700 -0.030 0.000 1.137 138 E HN 0.074 nan 8.360 nan 0.000 0.397 139 M N 2.828 122.391 119.600 -0.063 0.000 3.442 139 M HA 0.100 4.581 4.480 0.001 0.000 0.232 139 M C -0.698 175.574 176.300 -0.047 0.000 1.508 139 M CA 0.600 55.846 55.300 -0.089 0.000 1.647 139 M CB -1.172 31.354 32.600 -0.124 0.000 1.126 139 M HN 0.352 nan 8.290 nan 0.000 0.557 140 T N 0.596 115.126 114.554 -0.040 0.000 2.841 140 T HA 0.820 5.170 4.350 0.001 0.000 0.285 140 T C 0.265 174.950 174.700 -0.026 0.000 0.991 140 T CA -0.657 61.435 62.100 -0.013 0.000 0.966 140 T CB 2.184 71.043 68.868 -0.015 0.000 0.962 140 T HN 0.773 nan 8.240 nan 0.000 0.438 141 G N 1.385 110.177 108.800 -0.014 0.000 2.315 141 G HA2 0.345 4.305 3.960 0.001 0.000 0.294 141 G HA3 0.345 4.305 3.960 0.001 0.000 0.294 141 G C -0.579 174.299 174.900 -0.036 0.000 1.300 141 G CA -0.611 44.469 45.100 -0.032 0.000 0.843 141 G HN 0.395 nan 8.290 nan 0.000 0.527 142 E N -0.447 119.718 120.200 -0.059 0.000 2.474 142 E HA 0.101 4.451 4.350 0.001 0.000 0.195 142 E C 0.542 177.020 176.600 -0.204 0.000 1.039 142 E CA 0.404 56.753 56.400 -0.085 0.000 0.881 142 E CB 0.554 30.226 29.700 -0.045 0.000 0.970 142 E HN 0.431 nan 8.360 nan 0.000 0.486 143 K N 0.838 121.104 120.400 -0.224 0.000 3.084 143 K HA 0.360 4.681 4.320 0.001 0.000 0.210 143 K C -0.049 176.320 176.600 -0.385 0.000 1.137 143 K CA -0.093 55.975 56.287 -0.364 0.000 1.010 143 K CB 0.998 33.502 32.500 0.007 0.000 0.806 143 K HN -0.059 nan 8.250 nan 0.000 0.460 144 I N 1.087 121.377 120.570 -0.466 0.000 2.577 144 I HA 0.442 4.613 4.170 0.001 0.000 0.305 144 I C -0.210 175.458 176.117 -0.747 0.000 0.986 144 I CA -0.783 60.188 61.300 -0.547 0.000 1.189 144 I CB 1.791 39.438 38.000 -0.587 0.000 1.355 144 I HN 0.096 nan 8.210 nan 0.000 0.476 145 A N 4.337 126.704 122.820 -0.755 0.000 2.475 145 A HA 0.552 4.873 4.320 0.001 0.000 0.301 145 A C -1.680 175.566 177.584 -0.564 0.000 1.059 145 A CA -0.424 51.242 52.037 -0.619 0.000 0.710 145 A CB 1.158 19.750 19.000 -0.680 0.000 1.288 145 A HN 0.605 nan 8.150 nan 0.000 0.408 146 Y N 2.159 122.241 120.300 -0.364 0.000 2.320 146 Y HA 0.570 5.121 4.550 0.001 0.000 0.334 146 Y C -0.824 174.954 175.900 -0.203 0.000 1.055 146 Y CA -0.447 57.505 58.100 -0.246 0.000 1.143 146 Y CB 1.310 39.684 38.460 -0.143 0.000 1.193 146 Y HN 0.444 nan 8.280 nan 0.000 0.477 147 V N 7.938 127.259 119.914 -0.989 0.000 2.417 147 V HA 0.229 4.350 4.120 0.001 0.000 0.291 147 V C -0.533 175.066 176.094 -0.824 0.000 1.024 147 V CA -0.978 60.984 62.300 -0.563 0.000 0.861 147 V CB 0.485 32.224 31.823 -0.141 0.000 0.985 147 V HN 0.742 nan 8.190 nan 0.000 0.436 148 Y N 5.606 125.722 120.300 -0.307 0.000 2.335 148 Y HA 0.131 4.682 4.550 0.001 0.000 0.348 148 Y C -1.100 174.811 175.900 0.018 0.000 1.280 148 Y CA -0.954 57.093 58.100 -0.089 0.000 1.504 148 Y CB 0.161 38.613 38.460 -0.013 0.000 1.366 148 Y HN 0.462 nan 8.280 nan 0.000 0.621 149 P HA -0.130 nan 4.420 nan 0.000 0.228 149 P C 0.373 177.870 177.300 0.327 0.000 1.151 149 P CA 1.514 64.801 63.100 0.311 0.000 0.770 149 P CB 0.016 31.938 31.700 0.370 0.000 0.786 150 D N -0.504 120.140 120.400 0.408 0.000 2.363 150 D HA -0.117 4.524 4.640 0.001 0.000 0.226 150 D C 0.440 176.894 176.300 0.257 0.000 1.020 150 D CA 0.149 54.355 54.000 0.344 0.000 0.892 150 D CB -0.924 40.108 40.800 0.387 0.000 0.900 150 D HN 0.146 nan 8.370 nan 0.000 0.531 151 E N -1.054 119.303 120.200 0.260 0.000 2.883 151 E HA -0.322 4.029 4.350 0.001 0.000 0.271 151 E C 1.021 177.753 176.600 0.219 0.000 1.049 151 E CA 0.896 57.436 56.400 0.233 0.000 0.817 151 E CB -0.963 28.855 29.700 0.196 0.000 1.407 151 E HN 0.515 nan 8.360 nan 0.000 0.434 152 R N -0.239 120.407 120.500 0.243 0.000 2.756 152 R HA 0.069 4.410 4.340 0.001 0.000 0.170 152 R C 0.096 176.555 176.300 0.264 0.000 0.800 152 R CA 0.625 56.856 56.100 0.218 0.000 1.052 152 R CB 0.664 31.066 30.300 0.169 0.000 1.437 152 R HN 0.001 nan 8.270 nan 0.000 0.607 153 T N 1.727 116.466 114.554 0.309 0.000 2.851 153 T HA 0.590 4.941 4.350 0.001 0.000 0.298 153 T C -0.415 174.560 174.700 0.458 0.000 0.977 153 T CA 0.089 62.394 62.100 0.343 0.000 1.126 153 T CB 1.457 70.508 68.868 0.305 0.000 0.916 153 T HN 0.403 nan 8.240 nan 0.000 0.529 154 A N 3.138 126.173 122.820 0.360 0.000 2.566 154 A HA 0.804 5.125 4.320 0.001 0.000 0.292 154 A C -1.302 176.394 177.584 0.188 0.000 1.112 154 A CA -0.865 51.308 52.037 0.227 0.000 0.707 154 A CB 1.317 20.350 19.000 0.056 0.000 1.302 154 A HN 0.774 nan 8.150 nan 0.000 0.409 155 L N 1.671 122.972 121.223 0.130 0.000 2.318 155 L HA 0.393 4.734 4.340 0.001 0.000 0.277 155 L C -1.269 175.695 176.870 0.157 0.000 1.008 155 L CA -0.378 54.554 54.840 0.153 0.000 0.846 155 L CB 1.097 43.231 42.059 0.125 0.000 1.220 155 L HN 0.786 nan 8.230 nan 0.000 0.423 156 Y N 2.882 123.148 120.300 -0.057 0.000 2.360 156 Y HA 0.801 5.352 4.550 0.001 0.000 0.337 156 Y C 0.469 176.399 175.900 0.050 0.000 1.039 156 Y CA 0.353 58.361 58.100 -0.152 0.000 1.109 156 Y CB 1.842 40.081 38.460 -0.369 0.000 1.201 156 Y HN 0.643 nan 8.280 nan 0.000 0.458 157 G N 4.619 113.197 108.800 -0.370 0.000 2.534 157 G HA2 -0.002 3.959 3.960 0.001 0.000 0.142 157 G HA3 -0.002 3.959 3.960 0.001 0.000 0.142 157 G C -1.570 173.298 174.900 -0.053 0.000 1.178 157 G CA -1.050 43.909 45.100 -0.235 0.000 1.037 157 G HN 0.623 nan 8.290 nan 0.000 0.474 158 K N 0.368 120.749 120.400 -0.032 0.000 2.276 158 K HA 0.633 4.954 4.320 0.001 0.000 0.285 158 K C -1.387 175.183 176.600 -0.049 0.000 1.062 158 K CA -0.285 55.994 56.287 -0.013 0.000 0.918 158 K CB 0.220 32.680 32.500 -0.068 0.000 1.055 158 K HN 0.206 nan 8.250 nan 0.000 0.477 159 F N 4.022 123.897 119.950 -0.126 0.000 2.577 159 F HA 0.516 5.044 4.527 0.001 0.000 0.318 159 F C -0.166 175.577 175.800 -0.095 0.000 1.065 159 F CA -0.848 57.087 58.000 -0.109 0.000 0.929 159 F CB 1.589 40.512 39.000 -0.127 0.000 1.237 159 F HN 0.262 nan 8.300 nan 0.000 0.468 160 I N 1.765 122.371 120.570 0.060 0.000 2.468 160 I HA 0.221 4.391 4.170 0.001 0.000 0.285 160 I C -0.747 175.370 176.117 -0.001 0.000 1.039 160 I CA -0.599 60.708 61.300 0.011 0.000 1.074 160 I CB 1.609 39.594 38.000 -0.025 0.000 1.228 160 I HN 0.614 nan 8.210 nan 0.000 0.436 161 D N 5.413 125.811 120.400 -0.004 0.000 2.686 161 D HA -0.201 4.439 4.640 0.001 0.000 0.235 161 D C 1.129 177.417 176.300 -0.020 0.000 1.160 161 D CA 1.737 55.724 54.000 -0.022 0.000 0.645 161 D CB -0.639 40.139 40.800 -0.035 0.000 1.039 161 D HN 1.111 nan 8.370 nan 0.000 0.423 162 G N -0.153 108.663 108.800 0.027 0.000 2.184 162 G HA2 -0.367 3.594 3.960 0.001 0.000 0.264 162 G HA3 -0.367 3.594 3.960 0.001 0.000 0.264 162 G C 0.130 175.107 174.900 0.127 0.000 0.975 162 G CA 0.528 45.666 45.100 0.064 0.000 0.642 162 G HN 0.693 nan 8.290 nan 0.000 0.536 163 E N 0.077 120.289 120.200 0.020 0.000 2.174 163 E HA 0.570 4.921 4.350 0.001 0.000 0.282 163 E C 0.617 177.073 176.600 -0.240 0.000 0.992 163 E CA -0.911 55.387 56.400 -0.171 0.000 0.803 163 E CB 0.422 29.944 29.700 -0.298 0.000 1.090 163 E HN 0.322 nan 8.360 nan 0.000 0.396 164 M N 6.566 125.899 119.600 -0.445 0.000 2.251 164 M HA 0.068 4.549 4.480 0.001 0.000 0.346 164 M C -0.120 175.919 176.300 -0.435 0.000 1.499 164 M CA -0.221 54.492 55.300 -0.979 0.000 1.128 164 M CB 0.433 32.588 32.600 -0.741 0.000 1.809 164 M HN 0.680 nan 8.290 nan 0.000 0.464 165 I N 2.704 123.007 120.570 -0.445 0.000 2.810 165 I HA 0.155 4.326 4.170 0.001 0.000 0.262 165 I C 0.572 176.597 176.117 -0.154 0.000 1.131 165 I CA 1.079 62.260 61.300 -0.198 0.000 1.453 165 I CB -0.409 37.496 38.000 -0.159 0.000 1.161 165 I HN 0.681 nan 8.210 nan 0.000 0.444 166 E N 1.044 121.117 120.200 -0.213 0.000 2.542 166 E HA 0.449 4.800 4.350 0.001 0.000 0.298 166 E C -0.716 175.827 176.600 -0.095 0.000 0.980 166 E CA -0.207 56.130 56.400 -0.105 0.000 0.792 166 E CB 1.325 30.982 29.700 -0.071 0.000 1.463 166 E HN 0.204 nan 8.360 nan 0.000 0.389 167 G N 3.388 112.173 108.800 -0.024 0.000 2.356 167 G HA2 0.464 4.424 3.960 0.001 0.000 0.322 167 G HA3 0.464 4.424 3.960 0.001 0.000 0.322 167 G C -0.709 174.333 174.900 0.237 0.000 1.125 167 G CA -0.512 44.643 45.100 0.092 0.000 0.885 167 G HN 0.287 nan 8.290 nan 0.000 0.467 168 K N 1.402 121.940 120.400 0.230 0.000 2.270 168 K HA 0.334 4.654 4.320 0.001 0.000 0.255 168 K C -0.691 176.067 176.600 0.263 0.000 0.936 168 K CA -0.945 55.497 56.287 0.258 0.000 0.809 168 K CB 2.662 35.275 32.500 0.188 0.000 1.131 168 K HN 0.351 nan 8.250 nan 0.000 0.427 169 L N 2.568 123.974 121.223 0.305 0.000 2.540 169 L HA 0.169 4.510 4.340 0.001 0.000 0.276 169 L C -0.564 176.403 176.870 0.162 0.000 1.212 169 L CA 1.083 56.058 54.840 0.225 0.000 0.893 169 L CB 0.098 42.301 42.059 0.240 0.000 1.138 169 L HN 0.856 nan 8.230 nan 0.000 0.491 170 A N 3.155 126.061 122.820 0.143 0.000 2.588 170 A HA 0.863 5.184 4.320 0.001 0.000 0.290 170 A C -0.789 176.896 177.584 0.169 0.000 1.136 170 A CA -0.512 51.592 52.037 0.113 0.000 0.681 170 A CB 1.443 20.458 19.000 0.026 0.000 1.282 170 A HN 0.586 nan 8.150 nan 0.000 0.421 171 T N 0.920 115.582 114.554 0.179 0.000 2.861 171 T HA 0.493 4.844 4.350 0.001 0.000 0.287 171 T C -0.942 173.884 174.700 0.211 0.000 1.003 171 T CA -0.335 61.882 62.100 0.195 0.000 0.977 171 T CB 1.290 70.225 68.868 0.112 0.000 0.996 171 T HN 0.824 nan 8.240 nan 0.000 0.448 172 L N 4.511 125.853 121.223 0.198 0.000 2.325 172 L HA 0.301 4.642 4.340 0.001 0.000 0.284 172 L C 0.952 177.797 176.870 -0.042 0.000 1.089 172 L CA 0.027 54.828 54.840 -0.064 0.000 0.836 172 L CB 0.159 42.216 42.059 -0.002 0.000 1.184 172 L HN 0.610 nan 8.230 nan 0.000 0.444 173 M N 2.276 121.828 119.600 -0.080 0.000 2.357 173 M HA 0.201 4.682 4.480 0.001 0.000 0.266 173 M C 0.710 177.030 176.300 0.034 0.000 1.095 173 M CA 0.795 56.111 55.300 0.027 0.000 1.156 173 M CB -1.304 31.374 32.600 0.130 0.000 1.365 173 M HN 0.790 nan 8.290 nan 0.000 0.447 174 S N -1.591 114.118 115.700 0.015 0.000 2.636 174 S HA 0.634 5.105 4.470 0.001 0.000 0.266 174 S C -0.732 173.872 174.600 0.007 0.000 1.147 174 S CA -0.912 57.296 58.200 0.014 0.000 0.815 174 S CB 2.089 65.301 63.200 0.020 0.000 1.119 174 S HN 0.116 nan 8.310 nan 0.000 0.470 175 T N 1.256 115.820 114.554 0.016 0.000 2.933 175 T HA 0.708 5.059 4.350 0.001 0.000 0.305 175 T C -1.833 172.886 174.700 0.032 0.000 1.092 175 T CA -0.584 61.544 62.100 0.048 0.000 1.008 175 T CB 1.808 70.710 68.868 0.057 0.000 1.102 175 T HN 0.576 nan 8.240 nan 0.000 0.469 176 E N 2.007 122.237 120.200 0.051 0.000 2.279 176 E HA 0.236 4.587 4.350 0.001 0.000 0.252 176 E C -0.368 176.262 176.600 0.048 0.000 0.894 176 E CA -0.427 55.992 56.400 0.032 0.000 0.785 176 E CB 1.173 30.883 29.700 0.016 0.000 1.237 176 E HN 0.817 nan 8.360 nan 0.000 0.418 177 E N 1.536 121.757 120.200 0.034 0.000 2.360 177 E HA -0.328 4.023 4.350 0.001 0.000 0.238 177 E C 0.693 177.342 176.600 0.081 0.000 1.186 177 E CA 0.687 57.111 56.400 0.040 0.000 0.719 177 E CB -1.136 28.584 29.700 0.033 0.000 1.236 177 E HN 1.011 nan 8.360 nan 0.000 0.386 178 G N 0.125 108.991 108.800 0.111 0.000 2.253 178 G HA2 -0.375 3.585 3.960 0.001 0.000 0.251 178 G HA3 -0.375 3.585 3.960 0.001 0.000 0.251 178 G C 0.216 175.354 174.900 0.396 0.000 0.998 178 G CA 0.343 45.597 45.100 0.257 0.000 0.621 178 G HN 0.301 nan 8.290 nan 0.000 0.524 179 R N 1.862 122.489 120.500 0.211 0.000 2.220 179 R HA 0.444 4.785 4.340 0.001 0.000 0.340 179 R C -2.496 173.883 176.300 0.131 0.000 1.076 179 R CA -1.618 54.572 56.100 0.151 0.000 0.920 179 R CB 0.850 31.202 30.300 0.088 0.000 1.062 179 R HN 0.215 nan 8.270 nan 0.000 0.469 180 P HA -0.007 nan 4.420 nan 0.000 0.272 180 P C -0.985 176.230 177.300 -0.142 0.000 1.230 180 P CA -0.202 62.859 63.100 -0.066 0.000 0.788 180 P CB 0.623 32.141 31.700 -0.304 0.000 0.949 181 H N 0.736 119.574 119.070 -0.387 0.000 2.906 181 H HA 0.538 5.094 4.556 0.001 0.000 0.324 181 H C -1.482 173.594 175.328 -0.420 0.000 0.973 181 H CA -0.578 55.299 56.048 -0.285 0.000 1.321 181 H CB -0.095 29.586 29.762 -0.135 0.000 1.535 181 H HN 0.093 nan 8.280 nan 0.000 0.518 182 F N 2.273 121.834 119.950 -0.648 0.000 2.432 182 F HA 0.397 4.924 4.527 0.001 0.000 0.329 182 F C 0.417 175.791 175.800 -0.710 0.000 1.076 182 F CA -0.642 56.992 58.000 -0.609 0.000 1.018 182 F CB 1.631 40.218 39.000 -0.689 0.000 1.201 182 F HN 0.478 nan 8.300 nan 0.000 0.489 183 E N 2.318 122.395 120.200 -0.205 0.000 2.191 183 E HA 0.377 4.727 4.350 0.001 0.000 0.263 183 E C -1.109 175.471 176.600 -0.033 0.000 0.881 183 E CA -0.649 55.670 56.400 -0.134 0.000 0.757 183 E CB 1.656 31.320 29.700 -0.060 0.000 1.147 183 E HN 0.457 nan 8.360 nan 0.000 0.414 184 L N 3.774 124.983 121.223 -0.023 0.000 2.453 184 L HA 0.149 4.489 4.340 0.001 0.000 0.272 184 L C 0.418 177.321 176.870 0.054 0.000 1.182 184 L CA -0.065 54.796 54.840 0.035 0.000 0.858 184 L CB 0.264 42.357 42.059 0.057 0.000 1.120 184 L HN 0.424 nan 8.230 nan 0.000 0.474 185 M N 3.428 123.075 119.600 0.078 0.000 2.241 185 M HA 0.306 4.787 4.480 0.001 0.000 0.335 185 M C -1.841 174.504 176.300 0.074 0.000 1.122 185 M CA -2.000 53.347 55.300 0.077 0.000 1.164 185 M CB -0.249 32.408 32.600 0.094 0.000 1.459 185 M HN 0.270 nan 8.290 nan 0.000 0.461 186 P HA 0.445 nan 4.420 nan 0.000 0.270 186 P C 0.063 177.398 177.300 0.059 0.000 1.227 186 P CA 0.145 63.278 63.100 0.053 0.000 0.788 186 P CB 0.299 32.025 31.700 0.043 0.000 0.926 187 G N 0.711 109.540 108.800 0.048 0.000 2.555 187 G HA2 -0.151 3.810 3.960 0.001 0.000 0.686 187 G HA3 -0.151 3.810 3.960 0.001 0.000 0.686 187 G C -0.133 174.790 174.900 0.038 0.000 1.275 187 G CA -0.611 44.514 45.100 0.043 0.000 0.871 187 G HN 0.496 nan 8.290 nan 0.000 0.603 188 N N -0.323 118.389 118.700 0.019 0.000 2.203 188 N HA 0.170 4.911 4.740 0.001 0.000 0.207 188 N C 0.689 176.184 175.510 -0.025 0.000 1.130 188 N CA 0.385 53.438 53.050 0.005 0.000 0.861 188 N CB 0.747 39.233 38.487 -0.001 0.000 1.005 188 N HN 0.514 nan 8.380 nan 0.000 0.507 189 S N 0.814 116.492 115.700 -0.037 0.000 2.562 189 S HA 0.280 4.750 4.470 0.001 0.000 0.281 189 S C 0.526 175.000 174.600 -0.210 0.000 1.333 189 S CA -0.466 57.644 58.200 -0.150 0.000 1.052 189 S CB 1.162 64.268 63.200 -0.158 0.000 0.884 189 S HN 0.150 nan 8.310 nan 0.000 0.506 190 V N 1.036 120.731 119.914 -0.365 0.000 3.040 190 V HA 0.793 4.914 4.120 0.001 0.000 0.312 190 V C -1.790 173.982 176.094 -0.535 0.000 1.115 190 V CA -1.016 61.122 62.300 -0.269 0.000 0.998 190 V CB 1.233 33.008 31.823 -0.080 0.000 1.042 190 V HN 0.760 nan 8.190 nan 0.000 0.433 191 Y N 2.068 122.380 120.300 0.021 0.000 2.512 191 Y HA 0.856 5.406 4.550 0.001 0.000 0.348 191 Y C 0.145 176.023 175.900 -0.038 0.000 0.990 191 Y CA -0.591 57.481 58.100 -0.045 0.000 1.033 191 Y CB 2.016 40.434 38.460 -0.071 0.000 1.259 191 Y HN 1.032 nan 8.280 nan 0.000 0.461 192 H N 0.013 119.086 119.070 0.004 0.000 2.985 192 H HA 0.378 4.935 4.556 0.001 0.000 0.360 192 H C -1.523 173.783 175.328 -0.036 0.000 1.221 192 H CA -1.254 54.759 56.048 -0.058 0.000 1.121 192 H CB 1.446 31.169 29.762 -0.066 0.000 1.854 192 H HN 0.633 nan 8.280 nan 0.000 0.551 193 F N 1.970 121.874 119.950 -0.078 0.000 2.602 193 F HA 0.139 4.667 4.527 0.001 0.000 0.385 193 F C -0.059 175.722 175.800 -0.032 0.000 1.063 193 F CA 0.457 58.395 58.000 -0.103 0.000 1.233 193 F CB 0.254 39.210 39.000 -0.075 0.000 1.067 193 F HN 0.703 nan 8.300 nan 0.000 0.564 194 D N 5.274 125.294 120.400 -0.634 0.000 3.118 194 D HA 0.072 4.713 4.640 0.001 0.000 0.286 194 D C -0.614 175.409 176.300 -0.462 0.000 1.255 194 D CA -0.444 53.287 54.000 -0.448 0.000 0.748 194 D CB -0.027 40.535 40.800 -0.395 0.000 1.332 194 D HN 0.527 nan 8.370 nan 0.000 0.575 195 K N 0.818 120.768 120.400 -0.749 0.000 2.489 195 K HA 0.155 4.475 4.320 0.001 0.000 0.278 195 K C 0.484 176.956 176.600 -0.213 0.000 1.000 195 K CA -0.058 55.963 56.287 -0.442 0.000 1.012 195 K CB 0.477 32.715 32.500 -0.438 0.000 0.903 195 K HN 0.374 nan 8.250 nan 0.000 0.485 196 S N 2.165 117.788 115.700 -0.129 0.000 2.600 196 S HA 0.157 4.627 4.470 0.001 0.000 0.265 196 S C 0.376 174.917 174.600 -0.098 0.000 1.325 196 S CA -0.305 57.826 58.200 -0.116 0.000 1.002 196 S CB 1.174 64.295 63.200 -0.133 0.000 0.921 196 S HN 0.737 nan 8.310 nan 0.000 0.554 197 T N -2.107 112.392 114.554 -0.092 0.000 2.768 197 T HA 0.484 4.834 4.350 0.001 0.000 0.268 197 T C 1.356 176.013 174.700 -0.072 0.000 0.969 197 T CA -0.101 61.958 62.100 -0.068 0.000 1.008 197 T CB 0.541 69.378 68.868 -0.051 0.000 1.371 197 T HN 0.968 nan 8.240 nan 0.000 0.587 198 S N -0.118 115.549 115.700 -0.054 0.000 2.481 198 S HA -0.034 4.437 4.470 0.001 0.000 0.231 198 S C 1.822 176.393 174.600 -0.048 0.000 0.996 198 S CA 1.108 59.276 58.200 -0.053 0.000 0.942 198 S CB -0.814 62.362 63.200 -0.041 0.000 0.768 198 S HN 1.006 nan 8.310 nan 0.000 0.520 199 S N -1.340 114.335 115.700 -0.041 0.000 2.589 199 S HA 0.294 4.765 4.470 0.001 0.000 0.235 199 S C 0.363 174.946 174.600 -0.029 0.000 1.051 199 S CA 0.009 58.198 58.200 -0.017 0.000 0.978 199 S CB -0.215 62.983 63.200 -0.003 0.000 0.929 199 S HN 0.513 nan 8.310 nan 0.000 0.523 200 C N 2.035 121.292 119.300 -0.072 0.000 2.271 200 C HA 0.620 5.081 4.460 0.001 0.000 0.323 200 C C 1.553 176.424 174.990 -0.199 0.000 1.245 200 C CA -1.058 57.895 59.018 -0.108 0.000 1.548 200 C CB -1.007 26.694 27.740 -0.066 0.000 2.214 200 C HN 0.723 nan 8.230 nan 0.000 0.477 201 I N 4.064 124.408 120.570 -0.377 0.000 2.439 201 I HA 0.068 4.239 4.170 0.001 0.000 0.251 201 I C 0.862 176.826 176.117 -0.255 0.000 1.139 201 I CA 1.259 62.270 61.300 -0.483 0.000 1.438 201 I CB 0.185 37.570 38.000 -1.025 0.000 1.085 201 I HN 0.722 nan 8.210 nan 0.000 0.427 202 S N -2.293 113.313 115.700 -0.158 0.000 2.586 202 S HA 0.171 4.641 4.470 0.001 0.000 0.277 202 S C 0.385 174.982 174.600 -0.006 0.000 1.131 202 S CA -0.281 57.913 58.200 -0.010 0.000 0.848 202 S CB 1.224 64.519 63.200 0.157 0.000 1.091 202 S HN 0.100 nan 8.310 nan 0.000 0.453 203 T N 2.440 116.998 114.554 0.006 0.000 2.985 203 T HA 0.151 4.501 4.350 0.001 0.000 0.266 203 T C 0.496 175.223 174.700 0.044 0.000 1.076 203 T CA 0.688 62.808 62.100 0.033 0.000 1.135 203 T CB -0.283 68.634 68.868 0.081 0.000 0.890 203 T HN 0.598 nan 8.240 nan 0.000 0.480 204 N N 1.109 119.830 118.700 0.036 0.000 2.886 204 N HA 0.419 5.160 4.740 0.001 0.000 0.285 204 N C 0.842 176.387 175.510 0.059 0.000 1.706 204 N CA -0.055 53.017 53.050 0.037 0.000 0.904 204 N CB 1.253 39.742 38.487 0.003 0.000 1.224 204 N HN 0.174 nan 8.380 nan 0.000 0.488 205 A N 0.502 123.381 122.820 0.097 0.000 1.986 205 A HA -0.092 4.229 4.320 0.001 0.000 0.220 205 A C 1.786 179.387 177.584 0.028 0.000 1.171 205 A CA 1.083 53.214 52.037 0.157 0.000 0.640 205 A CB -0.184 18.971 19.000 0.257 0.000 0.811 205 A HN 0.469 nan 8.150 nan 0.000 0.451 206 L N -1.020 120.226 121.223 0.039 0.000 2.607 206 L HA 0.227 4.568 4.340 0.001 0.000 0.228 206 L C 0.233 177.107 176.870 0.005 0.000 1.123 206 L CA -0.342 54.508 54.840 0.016 0.000 0.890 206 L CB -0.015 42.068 42.059 0.041 0.000 1.103 206 L HN 0.311 nan 8.230 nan 0.000 0.468 207 L N 2.533 123.762 121.223 0.009 0.000 2.268 207 L HA 0.458 4.798 4.340 0.001 0.000 0.289 207 L C -2.334 174.584 176.870 0.080 0.000 1.064 207 L CA -1.828 53.033 54.840 0.034 0.000 0.824 207 L CB 0.367 42.432 42.059 0.009 0.000 1.202 207 L HN -0.209 nan 8.230 nan 0.000 0.433 208 P HA 0.075 nan 4.420 nan 0.000 0.272 208 P C -1.041 176.400 177.300 0.234 0.000 1.240 208 P CA -0.332 62.841 63.100 0.121 0.000 0.791 208 P CB 0.493 32.251 31.700 0.096 0.000 0.978 209 D N 1.444 121.992 120.400 0.246 0.000 2.308 209 D HA 0.081 4.722 4.640 0.001 0.000 0.251 209 D C -1.562 174.861 176.300 0.205 0.000 1.127 209 D CA -1.897 52.275 54.000 0.286 0.000 0.876 209 D CB 1.071 42.152 40.800 0.468 0.000 1.176 209 D HN 0.110 nan 8.370 nan 0.000 0.446 210 P HA -0.116 nan 4.420 nan 0.000 0.220 210 P C 1.276 178.567 177.300 -0.015 0.000 1.152 210 P CA 0.696 63.831 63.100 0.058 0.000 0.812 210 P CB -0.021 31.695 31.700 0.026 0.000 0.792 211 Y N 1.339 121.474 120.300 -0.275 0.000 2.200 211 Y HA -0.125 4.425 4.550 0.001 0.000 0.290 211 Y C 2.402 178.245 175.900 -0.095 0.000 1.137 211 Y CA 1.666 59.546 58.100 -0.366 0.000 1.163 211 Y CB -0.416 37.519 38.460 -0.875 0.000 0.988 211 Y HN -0.086 nan 8.280 nan 0.000 0.518 212 E N -0.831 119.456 120.200 0.146 0.000 2.072 212 E HA -0.211 4.139 4.350 0.001 0.000 0.191 212 E C 2.363 178.956 176.600 -0.013 0.000 0.985 212 E CA 1.113 57.543 56.400 0.049 0.000 0.801 212 E CB -0.265 29.537 29.700 0.171 0.000 0.750 212 E HN 0.399 nan 8.360 nan 0.000 0.452 213 S N 0.330 116.043 115.700 0.022 0.000 2.419 213 S HA -0.197 4.273 4.470 0.001 0.000 0.235 213 S C 1.460 176.048 174.600 -0.019 0.000 1.019 213 S CA 1.401 59.613 58.200 0.019 0.000 0.982 213 S CB -0.127 63.099 63.200 0.043 0.000 0.789 213 S HN 0.259 nan 8.310 nan 0.000 0.490 214 E N -0.696 119.454 120.200 -0.082 0.000 2.447 214 E HA 0.174 4.524 4.350 0.001 0.000 0.195 214 E C 2.123 178.652 176.600 -0.119 0.000 1.028 214 E CA 0.115 56.456 56.400 -0.099 0.000 0.876 214 E CB 0.232 29.851 29.700 -0.136 0.000 0.885 214 E HN 0.402 nan 8.360 nan 0.000 0.500 215 R N 0.027 120.435 120.500 -0.155 0.000 2.342 215 R HA 0.130 4.471 4.340 0.001 0.000 0.204 215 R C 0.203 176.474 176.300 -0.048 0.000 0.882 215 R CA 0.203 56.215 56.100 -0.146 0.000 1.041 215 R CB 1.344 31.465 30.300 -0.299 0.000 1.188 215 R HN -0.003 nan 8.270 nan 0.000 0.598 216 V N -1.875 118.032 119.914 -0.010 0.000 3.078 216 V HA 0.672 4.792 4.120 0.001 0.000 0.311 216 V C -1.275 174.909 176.094 0.150 0.000 1.138 216 V CA -1.263 61.053 62.300 0.027 0.000 1.007 216 V CB 1.679 33.465 31.823 -0.061 0.000 1.045 216 V HN 0.211 nan 8.190 nan 0.000 0.432 217 Y N 0.286 120.607 120.300 0.034 0.000 2.615 217 Y HA 0.920 5.471 4.550 0.001 0.000 0.341 217 Y C -1.228 174.724 175.900 0.087 0.000 1.089 217 Y CA -1.512 56.607 58.100 0.032 0.000 1.049 217 Y CB 1.727 40.189 38.460 0.002 0.000 1.296 217 Y HN 0.528 nan 8.280 nan 0.000 0.470 218 V N 2.144 122.166 119.914 0.180 0.000 2.435 218 V HA 0.928 5.048 4.120 0.001 0.000 0.290 218 V C -0.075 176.109 176.094 0.150 0.000 1.030 218 V CA 0.109 62.474 62.300 0.107 0.000 0.881 218 V CB 0.571 32.428 31.823 0.057 0.000 0.983 218 V HN 1.181 nan 8.190 nan 0.000 0.445 219 A N 3.287 126.176 122.820 0.116 0.000 2.568 219 A HA 0.688 5.009 4.320 0.001 0.000 0.291 219 A C -0.596 177.042 177.584 0.089 0.000 1.159 219 A CA -0.704 51.333 52.037 0.001 0.000 0.679 219 A CB 1.041 19.866 19.000 -0.292 0.000 1.285 219 A HN 0.764 nan 8.150 nan 0.000 0.428 220 E N 0.802 121.014 120.200 0.020 0.000 2.415 220 E HA 0.294 4.644 4.350 0.001 0.000 0.263 220 E C 0.322 177.045 176.600 0.206 0.000 0.995 220 E CA 0.191 56.636 56.400 0.075 0.000 0.915 220 E CB 0.455 30.170 29.700 0.026 0.000 0.951 220 E HN 0.631 nan 8.360 nan 0.000 0.449 221 S N 3.462 119.273 115.700 0.185 0.000 2.573 221 S HA 0.026 4.497 4.470 0.001 0.000 0.277 221 S C 1.160 175.853 174.600 0.155 0.000 1.346 221 S CA -0.375 57.930 58.200 0.176 0.000 1.034 221 S CB 0.433 63.635 63.200 0.004 0.000 0.879 221 S HN 0.619 nan 8.310 nan 0.000 0.528 222 L N 3.344 124.651 121.223 0.139 0.000 2.509 222 L HA 0.270 4.610 4.340 0.001 0.000 0.222 222 L C 0.375 177.254 176.870 0.015 0.000 1.123 222 L CA 0.194 55.087 54.840 0.088 0.000 0.856 222 L CB -0.217 41.898 42.059 0.093 0.000 0.985 222 L HN 0.574 nan 8.230 nan 0.000 0.456 223 I N 0.200 120.754 120.570 -0.026 0.000 2.471 223 I HA -0.047 4.124 4.170 0.001 0.000 0.286 223 I C 1.037 177.134 176.117 -0.034 0.000 1.079 223 I CA 0.055 61.327 61.300 -0.047 0.000 1.398 223 I CB 1.135 39.077 38.000 -0.097 0.000 1.403 223 I HN -0.032 nan 8.210 nan 0.000 0.530 224 S N 4.566 120.256 115.700 -0.017 0.000 2.673 224 S HA -0.073 4.397 4.470 0.001 0.000 0.308 224 S C 1.015 175.600 174.600 -0.025 0.000 1.246 224 S CA 0.468 58.663 58.200 -0.010 0.000 1.077 224 S CB -0.170 63.032 63.200 0.004 0.000 0.814 224 S HN 0.832 nan 8.310 nan 0.000 0.503 225 S N 2.090 117.776 115.700 -0.023 0.000 3.380 225 S HA -0.258 4.213 4.470 0.001 0.000 0.300 225 S C 0.928 175.482 174.600 -0.076 0.000 1.255 225 S CA 0.765 58.946 58.200 -0.033 0.000 0.963 225 S CB -1.892 61.296 63.200 -0.020 0.000 1.106 225 S HN 1.178 nan 8.310 nan 0.000 0.629 226 A N 0.367 123.130 122.820 -0.096 0.000 2.238 226 A HA 0.548 4.868 4.320 0.001 0.000 0.208 226 A C 1.728 179.235 177.584 -0.129 0.000 1.177 226 A CA 1.192 53.129 52.037 -0.166 0.000 0.804 226 A CB -0.683 18.210 19.000 -0.179 0.000 0.823 226 A HN 2.114 nan 8.150 nan 0.000 0.482 227 G N -0.345 108.415 108.800 -0.067 0.000 2.498 227 G HA2 -0.215 3.746 3.960 0.001 0.000 0.245 227 G HA3 -0.215 3.746 3.960 0.001 0.000 0.245 227 G C -0.233 174.664 174.900 -0.005 0.000 1.204 227 G CA 0.042 45.122 45.100 -0.034 0.000 0.933 227 G HN 0.527 nan 8.290 nan 0.000 0.574 228 E N 0.307 120.509 120.200 0.003 0.000 2.342 228 E HA 0.535 4.885 4.350 0.001 0.000 0.257 228 E C 0.565 177.175 176.600 0.016 0.000 1.150 228 E CA 0.083 56.503 56.400 0.034 0.000 0.926 228 E CB 1.221 30.939 29.700 0.030 0.000 1.074 228 E HN 1.016 nan 8.360 nan 0.000 0.449 229 G N 0.087 108.931 108.800 0.073 0.000 2.727 229 G HA2 0.495 4.455 3.960 0.001 0.000 0.289 229 G HA3 0.495 4.455 3.960 0.001 0.000 0.289 229 G C -1.941 172.937 174.900 -0.036 0.000 1.418 229 G CA -0.668 44.406 45.100 -0.043 0.000 0.818 229 G HN 0.278 nan 8.290 nan 0.000 0.486 230 L N -0.112 120.949 121.223 -0.271 0.000 2.322 230 L HA 0.859 5.200 4.340 0.001 0.000 0.281 230 L C -1.532 175.032 176.870 -0.511 0.000 1.014 230 L CA -0.833 53.859 54.840 -0.246 0.000 0.815 230 L CB 1.039 42.964 42.059 -0.222 0.000 1.247 230 L HN 0.347 nan 8.230 nan 0.000 0.421 231 F N 1.998 121.646 119.950 -0.504 0.000 2.563 231 F HA 0.511 5.038 4.527 0.001 0.000 0.316 231 F C 0.458 175.982 175.800 -0.461 0.000 1.076 231 F CA -0.591 57.053 58.000 -0.593 0.000 0.921 231 F CB 2.179 40.522 39.000 -1.094 0.000 1.209 231 F HN 0.401 nan 8.300 nan 0.000 0.462 232 S N 1.339 117.000 115.700 -0.066 0.000 2.545 232 S HA 0.216 4.687 4.470 0.001 0.000 0.275 232 S C 0.963 175.673 174.600 0.183 0.000 1.299 232 S CA -0.405 57.806 58.200 0.018 0.000 1.048 232 S CB 0.705 63.903 63.200 -0.003 0.000 0.938 232 S HN 0.724 nan 8.310 nan 0.000 0.496 233 K N 2.033 122.546 120.400 0.189 0.000 2.243 233 K HA 0.088 4.409 4.320 0.001 0.000 0.201 233 K C 0.533 177.189 176.600 0.093 0.000 1.051 233 K CA 0.733 57.143 56.287 0.206 0.000 0.970 233 K CB 0.159 32.733 32.500 0.122 0.000 0.755 233 K HN 0.641 nan 8.250 nan 0.000 0.465 234 V N -3.773 116.171 119.914 0.050 0.000 3.160 234 V HA 0.696 4.817 4.120 0.001 0.000 0.310 234 V C -1.009 175.095 176.094 0.017 0.000 1.181 234 V CA -1.524 60.789 62.300 0.022 0.000 1.047 234 V CB 1.545 33.366 31.823 -0.004 0.000 1.068 234 V HN -0.061 nan 8.190 nan 0.000 0.441 235 A N 1.465 124.292 122.820 0.013 0.000 2.409 235 A HA 0.776 5.096 4.320 0.001 0.000 0.262 235 A C 0.023 177.610 177.584 0.005 0.000 1.113 235 A CA 0.234 52.277 52.037 0.010 0.000 0.790 235 A CB 0.197 19.204 19.000 0.012 0.000 1.046 235 A HN 2.238 nan 8.150 nan 0.000 0.496 236 V N 0.335 120.251 119.914 0.004 0.000 3.078 236 V HA 0.964 5.085 4.120 0.001 0.000 0.311 236 V C 0.418 176.519 176.094 0.012 0.000 1.138 236 V CA -0.172 62.133 62.300 0.008 0.000 1.007 236 V CB 1.275 33.100 31.823 0.004 0.000 1.045 236 V HN 1.263 nan 8.190 nan 0.000 0.432 237 G N 0.830 109.643 108.800 0.021 0.000 2.543 237 G HA2 0.705 4.666 3.960 0.001 0.000 0.290 237 G HA3 0.705 4.666 3.960 0.001 0.000 0.290 237 G C -2.849 172.065 174.900 0.023 0.000 1.310 237 G CA -1.652 43.460 45.100 0.021 0.000 1.025 237 G HN 0.709 nan 8.290 nan 0.000 0.502 238 P HA 0.136 nan 4.420 nan 0.000 0.272 238 P C 0.220 177.544 177.300 0.040 0.000 1.240 238 P CA -0.131 62.984 63.100 0.024 0.000 0.791 238 P CB 0.468 32.181 31.700 0.021 0.000 0.978 239 N N -1.788 116.939 118.700 0.045 0.000 2.782 239 N HA -0.126 4.614 4.740 0.001 0.000 0.251 239 N C -1.054 174.512 175.510 0.092 0.000 1.101 239 N CA 0.971 54.062 53.050 0.068 0.000 0.764 239 N CB -1.775 36.752 38.487 0.067 0.000 1.122 239 N HN 0.345 nan 8.380 nan 0.000 0.561 240 T N 0.214 114.817 114.554 0.081 0.000 2.744 240 T HA 0.441 4.791 4.350 0.001 0.000 0.291 240 T C 0.536 175.304 174.700 0.112 0.000 0.957 240 T CA -0.525 61.640 62.100 0.108 0.000 1.002 240 T CB 1.769 70.683 68.868 0.077 0.000 0.919 240 T HN 0.014 nan 8.240 nan 0.000 0.468 241 V N 5.568 125.590 119.914 0.181 0.000 2.585 241 V HA 0.074 4.195 4.120 0.001 0.000 0.296 241 V C 0.846 177.017 176.094 0.129 0.000 1.035 241 V CA 0.279 62.665 62.300 0.144 0.000 1.084 241 V CB 0.569 32.510 31.823 0.198 0.000 0.953 241 V HN 0.890 nan 8.190 nan 0.000 0.483 242 M N 2.452 122.026 119.600 -0.044 0.000 2.532 242 M HA 0.250 4.730 4.480 0.001 0.000 0.244 242 M C 0.605 176.758 176.300 -0.245 0.000 1.390 242 M CA 0.604 55.840 55.300 -0.108 0.000 1.132 242 M CB 0.684 33.221 32.600 -0.104 0.000 1.466 242 M HN 0.666 nan 8.290 nan 0.000 0.550 243 S N -0.562 114.907 115.700 -0.386 0.000 2.570 243 S HA 0.730 5.201 4.470 0.001 0.000 0.270 243 S C -1.914 172.326 174.600 -0.599 0.000 1.149 243 S CA -0.594 57.334 58.200 -0.454 0.000 0.837 243 S CB 1.233 64.319 63.200 -0.190 0.000 1.124 243 S HN 0.094 nan 8.310 nan 0.000 0.465 244 F N 2.049 122.015 119.950 0.026 0.000 2.469 244 F HA 0.447 4.975 4.527 0.002 0.000 0.332 244 F C -0.517 175.280 175.800 -0.004 0.000 1.103 244 F CA -0.694 57.300 58.000 -0.010 0.000 0.979 244 F CB 1.329 40.310 39.000 -0.032 0.000 1.137 244 F HN 0.620 nan 8.300 nan 0.000 0.463 245 Y N 3.343 123.713 120.300 0.116 0.000 2.931 245 Y HA 0.273 4.824 4.550 0.001 0.000 0.330 245 Y C -0.124 175.720 175.900 -0.093 0.000 1.115 245 Y CA -0.760 57.359 58.100 0.032 0.000 1.283 245 Y CB -0.029 38.444 38.460 0.022 0.000 1.215 245 Y HN 0.647 nan 8.280 nan 0.000 0.534 246 N N 2.142 120.769 118.700 -0.122 0.000 2.476 246 N HA 0.756 5.497 4.740 0.001 0.000 0.275 246 N C -0.355 175.026 175.510 -0.216 0.000 1.190 246 N CA 0.290 53.154 53.050 -0.309 0.000 0.977 246 N CB 1.499 39.409 38.487 -0.962 0.000 1.200 246 N HN 0.681 nan 8.380 nan 0.000 0.515 247 G N -0.794 107.865 108.800 -0.234 0.000 2.451 247 G HA2 0.340 4.301 3.960 0.001 0.000 0.292 247 G HA3 0.340 4.301 3.960 0.001 0.000 0.292 247 G C -1.053 173.703 174.900 -0.241 0.000 1.427 247 G CA -0.302 44.629 45.100 -0.282 0.000 0.792 247 G HN 0.748 nan 8.290 nan 0.000 0.498 248 V N -1.584 118.183 119.914 -0.244 0.000 2.963 248 V HA 0.640 4.761 4.120 0.001 0.000 0.306 248 V C 0.227 176.244 176.094 -0.128 0.000 1.077 248 V CA -0.486 61.707 62.300 -0.178 0.000 1.124 248 V CB 0.705 32.439 31.823 -0.147 0.000 0.987 248 V HN 0.709 nan 8.190 nan 0.000 0.487 249 R N 4.089 124.527 120.500 -0.103 0.000 2.246 249 R HA 0.728 5.069 4.340 0.001 0.000 0.332 249 R C -0.197 176.055 176.300 -0.081 0.000 0.974 249 R CA -0.255 55.792 56.100 -0.087 0.000 0.837 249 R CB 1.030 31.291 30.300 -0.066 0.000 1.145 249 R HN 0.913 nan 8.270 nan 0.000 0.467 250 I N -1.814 118.698 120.570 -0.097 0.000 3.108 250 I HA 0.625 4.796 4.170 0.001 0.000 0.312 250 I C 0.195 176.248 176.117 -0.107 0.000 1.095 250 I CA -1.132 60.114 61.300 -0.090 0.000 1.000 250 I CB 2.253 40.197 38.000 -0.093 0.000 1.229 250 I HN 0.370 nan 8.210 nan 0.000 0.454 251 T N -2.178 112.327 114.554 -0.082 0.000 2.918 251 T HA 0.304 4.655 4.350 0.001 0.000 0.283 251 T C 0.904 175.550 174.700 -0.090 0.000 1.001 251 T CA -0.304 61.758 62.100 -0.064 0.000 1.041 251 T CB 0.922 69.778 68.868 -0.018 0.000 1.028 251 T HN 0.617 nan 8.240 nan 0.000 0.511 252 H N 0.232 119.272 119.070 -0.051 0.000 2.387 252 H HA -0.114 4.443 4.556 0.001 0.000 0.299 252 H C 2.231 177.522 175.328 -0.062 0.000 1.099 252 H CA 2.280 58.292 56.048 -0.059 0.000 1.315 252 H CB 0.067 29.799 29.762 -0.050 0.000 1.380 252 H HN 0.843 nan 8.280 nan 0.000 0.513 253 Q N 0.759 120.598 119.800 0.065 0.000 2.077 253 Q HA -0.199 4.142 4.340 0.001 0.000 0.206 253 Q C 2.298 178.287 176.000 -0.019 0.000 0.989 253 Q CA 2.009 57.820 55.803 0.014 0.000 0.853 253 Q CB 0.037 28.778 28.738 0.005 0.000 0.907 253 Q HN 0.570 nan 8.270 nan 0.000 0.418 254 E N -0.831 119.348 120.200 -0.034 0.000 2.072 254 E HA -0.153 4.198 4.350 0.001 0.000 0.191 254 E C 1.914 178.469 176.600 -0.075 0.000 0.985 254 E CA 1.317 57.686 56.400 -0.052 0.000 0.801 254 E CB 0.116 29.783 29.700 -0.055 0.000 0.750 254 E HN 0.278 nan 8.360 nan 0.000 0.452 255 V N 1.773 121.631 119.914 -0.094 0.000 2.453 255 V HA -0.186 3.934 4.120 0.001 0.000 0.247 255 V C 1.521 177.526 176.094 -0.149 0.000 1.048 255 V CA 1.963 64.184 62.300 -0.131 0.000 1.049 255 V CB -0.412 31.313 31.823 -0.164 0.000 0.672 255 V HN 0.261 nan 8.190 nan 0.000 0.457 256 D N 0.282 120.623 120.400 -0.098 0.000 2.269 256 D HA -0.062 4.579 4.640 0.001 0.000 0.208 256 D C 2.008 178.237 176.300 -0.119 0.000 0.963 256 D CA 1.388 55.322 54.000 -0.109 0.000 0.864 256 D CB -0.119 40.654 40.800 -0.044 0.000 0.936 256 D HN 0.595 nan 8.370 nan 0.000 0.505 257 S N 0.159 115.802 115.700 -0.094 0.000 2.618 257 S HA 0.194 4.665 4.470 0.001 0.000 0.242 257 S C 0.427 174.972 174.600 -0.092 0.000 0.972 257 S CA -0.744 57.407 58.200 -0.082 0.000 1.004 257 S CB -0.166 63.001 63.200 -0.055 0.000 0.778 257 S HN 0.157 nan 8.310 nan 0.000 0.459 258 R N -0.371 120.051 120.500 -0.131 0.000 2.817 258 R HA 0.607 4.948 4.340 0.001 0.000 0.268 258 R C -1.834 174.351 176.300 -0.192 0.000 1.027 258 R CA -1.113 54.910 56.100 -0.129 0.000 0.928 258 R CB 0.180 30.415 30.300 -0.108 0.000 1.228 258 R HN 0.096 nan 8.270 nan 0.000 0.469 259 D N -0.108 120.209 120.400 -0.139 0.000 2.344 259 D HA 0.031 4.671 4.640 0.001 0.000 0.244 259 D C 0.192 176.412 176.300 -0.132 0.000 1.134 259 D CA -0.563 53.361 54.000 -0.127 0.000 0.930 259 D CB 0.515 41.303 40.800 -0.019 0.000 1.175 259 D HN 0.564 nan 8.370 nan 0.000 0.437 260 W N 0.447 121.733 121.300 -0.023 0.000 2.421 260 W HA -0.021 4.640 4.660 0.002 0.000 0.270 260 W C 2.316 178.847 176.519 0.020 0.000 1.233 260 W CA 0.907 58.238 57.345 -0.023 0.000 1.226 260 W CB -0.186 29.245 29.460 -0.048 0.000 1.121 260 W HN 0.577 nan 8.180 nan 0.000 0.579 261 A N -0.277 122.688 122.820 0.242 0.000 2.076 261 A HA -0.147 4.174 4.320 0.001 0.000 0.220 261 A C 1.831 179.495 177.584 0.134 0.000 1.160 261 A CA 1.229 53.371 52.037 0.175 0.000 0.653 261 A CB -0.634 18.436 19.000 0.117 0.000 0.801 261 A HN 0.366 nan 8.150 nan 0.000 0.455 262 L N -1.240 120.035 121.223 0.087 0.000 2.513 262 L HA 0.100 4.440 4.340 0.001 0.000 0.222 262 L C 0.584 177.481 176.870 0.045 0.000 1.096 262 L CA 0.128 54.992 54.840 0.041 0.000 0.857 262 L CB -0.064 41.987 42.059 -0.013 0.000 1.026 262 L HN 0.219 nan 8.230 nan 0.000 0.469 263 N N 0.323 119.071 118.700 0.081 0.000 2.321 263 N HA 0.098 4.838 4.740 0.001 0.000 0.242 263 N C 1.510 177.207 175.510 0.311 0.000 1.141 263 N CA 0.244 53.346 53.050 0.086 0.000 0.864 263 N CB 0.706 39.074 38.487 -0.198 0.000 1.100 263 N HN 0.109 nan 8.380 nan 0.000 0.510 264 G N 0.655 109.637 108.800 0.302 0.000 2.432 264 G HA2 -0.200 3.761 3.960 0.001 0.000 0.219 264 G HA3 -0.200 3.761 3.960 0.001 0.000 0.219 264 G C 1.203 176.274 174.900 0.286 0.000 1.135 264 G CA 0.553 45.865 45.100 0.352 0.000 0.767 264 G HN 0.243 nan 8.290 nan 0.000 0.550 265 N N 0.104 118.918 118.700 0.190 0.000 2.200 265 N HA 0.114 4.855 4.740 0.001 0.000 0.224 265 N C 0.152 175.740 175.510 0.130 0.000 1.179 265 N CA 0.075 53.227 53.050 0.170 0.000 0.877 265 N CB 0.725 39.284 38.487 0.121 0.000 1.072 265 N HN 0.290 nan 8.380 nan 0.000 0.519 266 T N -0.408 114.189 114.554 0.072 0.000 2.851 266 T HA 0.463 4.814 4.350 0.001 0.000 0.298 266 T C -0.054 174.567 174.700 -0.132 0.000 0.977 266 T CA -0.534 61.546 62.100 -0.034 0.000 1.126 266 T CB 1.397 70.234 68.868 -0.052 0.000 0.916 266 T HN -0.015 nan 8.240 nan 0.000 0.529 267 L N 2.634 123.689 121.223 -0.281 0.000 2.409 267 L HA 0.610 4.951 4.340 0.001 0.000 0.272 267 L C 0.041 176.704 176.870 -0.345 0.000 0.980 267 L CA -0.470 54.089 54.840 -0.469 0.000 0.826 267 L CB 2.291 43.745 42.059 -1.009 0.000 1.268 267 L HN 0.827 nan 8.230 nan 0.000 0.407 268 S N 4.177 119.744 115.700 -0.222 0.000 2.537 268 S HA 0.198 4.669 4.470 0.001 0.000 0.286 268 S C 0.848 175.387 174.600 -0.102 0.000 1.299 268 S CA -0.164 57.994 58.200 -0.070 0.000 1.067 268 S CB 0.170 63.446 63.200 0.126 0.000 0.864 268 S HN 0.790 nan 8.310 nan 0.000 0.494 269 L N 3.511 124.697 121.223 -0.061 0.000 2.265 269 L HA 0.255 4.596 4.340 0.001 0.000 0.195 269 L C 0.319 177.200 176.870 0.019 0.000 1.083 269 L CA 1.059 55.874 54.840 -0.042 0.000 0.798 269 L CB -0.198 41.833 42.059 -0.046 0.000 0.989 269 L HN 0.814 nan 8.230 nan 0.000 0.472 270 D N -3.130 117.305 120.400 0.059 0.000 2.867 270 D HA 0.062 4.703 4.640 0.001 0.000 0.308 270 D C 0.508 176.868 176.300 0.100 0.000 1.202 270 D CA -0.574 53.464 54.000 0.063 0.000 1.035 270 D CB 0.531 41.358 40.800 0.044 0.000 1.427 270 D HN -0.116 nan 8.370 nan 0.000 0.570 271 E N -0.922 119.304 120.200 0.044 0.000 2.110 271 E HA -0.199 4.151 4.350 0.001 0.000 0.193 271 E C 1.247 177.885 176.600 0.065 0.000 0.988 271 E CA 1.280 57.676 56.400 -0.006 0.000 0.804 271 E CB 0.215 29.903 29.700 -0.020 0.000 0.745 271 E HN 0.486 nan 8.360 nan 0.000 0.458 272 E N -0.520 119.745 120.200 0.108 0.000 2.166 272 E HA 0.009 4.360 4.350 0.001 0.000 0.192 272 E C -0.198 176.491 176.600 0.148 0.000 0.967 272 E CA 0.693 57.161 56.400 0.113 0.000 0.840 272 E CB 0.485 30.215 29.700 0.051 0.000 0.795 272 E HN -0.071 nan 8.360 nan 0.000 0.470 273 T N 0.311 114.929 114.554 0.107 0.000 2.888 273 T HA 0.597 4.948 4.350 0.001 0.000 0.284 273 T C -0.931 173.659 174.700 -0.184 0.000 1.017 273 T CA -0.754 61.325 62.100 -0.035 0.000 1.022 273 T CB 2.043 70.894 68.868 -0.027 0.000 1.013 273 T HN -0.125 nan 8.240 nan 0.000 0.465 274 V N 3.124 122.862 119.914 -0.294 0.000 2.628 274 V HA 0.488 4.609 4.120 0.001 0.000 0.306 274 V C -0.576 175.393 176.094 -0.209 0.000 1.045 274 V CA -0.999 61.090 62.300 -0.352 0.000 0.905 274 V CB 1.879 33.431 31.823 -0.451 0.000 0.997 274 V HN 0.707 nan 8.190 nan 0.000 0.436 275 I N 3.371 123.824 120.570 -0.195 0.000 2.359 275 I HA 0.518 4.689 4.170 0.001 0.000 0.294 275 I C -0.355 175.707 176.117 -0.093 0.000 0.987 275 I CA -0.109 61.113 61.300 -0.130 0.000 1.225 275 I CB 1.359 39.294 38.000 -0.107 0.000 1.366 275 I HN 0.666 nan 8.210 nan 0.000 0.466 276 D N 4.805 125.160 120.400 -0.074 0.000 2.671 276 D HA 0.494 5.135 4.640 0.001 0.000 0.232 276 D C -1.167 175.074 176.300 -0.100 0.000 1.114 276 D CA -0.310 53.661 54.000 -0.049 0.000 0.858 276 D CB 2.570 43.329 40.800 -0.069 0.000 1.544 276 D HN 0.108 nan 8.370 nan 0.000 0.471 277 V N 4.492 124.346 119.914 -0.100 0.000 2.266 277 V HA 0.357 4.477 4.120 0.001 0.000 0.266 277 V C -2.113 173.926 176.094 -0.092 0.000 1.036 277 V CA -1.221 60.941 62.300 -0.230 0.000 0.828 277 V CB 0.712 32.231 31.823 -0.507 0.000 1.081 277 V HN 0.448 nan 8.190 nan 0.000 0.449 278 P HA 0.240 nan 4.420 nan 0.000 0.275 278 P C -0.013 177.279 177.300 -0.014 0.000 1.266 278 P CA -0.413 62.693 63.100 0.010 0.000 0.793 278 P CB 0.795 32.511 31.700 0.026 0.000 1.074 279 E N 1.189 121.366 120.200 -0.039 0.000 2.414 279 E HA 0.027 4.377 4.350 0.001 0.000 0.263 279 E C -1.433 175.004 176.600 -0.271 0.000 1.000 279 E CA -1.006 55.355 56.400 -0.065 0.000 0.914 279 E CB -0.091 29.602 29.700 -0.012 0.000 0.948 279 E HN 0.319 nan 8.360 nan 0.000 0.444 280 P HA 0.010 nan 4.420 nan 0.000 0.245 280 P C 0.569 177.841 177.300 -0.046 0.000 1.206 280 P CA 0.577 63.560 63.100 -0.194 0.000 0.781 280 P CB 0.037 31.554 31.700 -0.306 0.000 0.994 281 Y N 1.478 121.804 120.300 0.043 0.000 2.639 281 Y HA -0.097 4.453 4.550 0.001 0.000 0.297 281 Y C 1.961 177.843 175.900 -0.030 0.000 1.151 281 Y CA 0.394 58.483 58.100 -0.018 0.000 1.335 281 Y CB -0.940 37.348 38.460 -0.285 0.000 0.994 281 Y HN 0.125 nan 8.280 nan 0.000 0.548 282 N N -0.401 118.310 118.700 0.018 0.000 2.449 282 N HA -0.095 4.645 4.740 0.001 0.000 0.191 282 N C -0.550 174.833 175.510 -0.212 0.000 1.161 282 N CA 0.472 53.475 53.050 -0.078 0.000 0.863 282 N CB -0.474 37.913 38.487 -0.165 0.000 0.980 282 N HN 0.354 nan 8.380 nan 0.000 0.458 283 H N -0.042 119.128 119.070 0.167 0.000 2.505 283 H HA 0.232 4.789 4.556 0.001 0.000 0.338 283 H C 0.770 176.200 175.328 0.171 0.000 1.057 283 H CA -0.742 55.387 56.048 0.136 0.000 1.202 283 H CB 2.766 32.573 29.762 0.075 0.000 1.466 283 H HN -0.210 nan 8.280 nan 0.000 0.499 284 V N 2.573 122.627 119.914 0.233 0.000 2.720 284 V HA -0.242 3.879 4.120 0.001 0.000 0.256 284 V C 2.179 178.361 176.094 0.146 0.000 1.082 284 V CA 2.230 64.632 62.300 0.171 0.000 1.101 284 V CB -0.560 31.328 31.823 0.109 0.000 0.693 284 V HN 0.765 nan 8.190 nan 0.000 0.479 285 S N -0.819 114.973 115.700 0.153 0.000 2.481 285 S HA -0.063 4.408 4.470 0.001 0.000 0.231 285 S C 1.690 176.365 174.600 0.124 0.000 0.996 285 S CA 0.628 58.894 58.200 0.109 0.000 0.942 285 S CB -0.084 63.161 63.200 0.076 0.000 0.768 285 S HN 0.508 nan 8.310 nan 0.000 0.520 286 K N -0.580 119.934 120.400 0.190 0.000 2.425 286 K HA 0.328 4.649 4.320 0.001 0.000 0.201 286 K C -0.903 175.921 176.600 0.374 0.000 1.128 286 K CA 0.130 56.556 56.287 0.232 0.000 1.000 286 K CB 0.609 33.224 32.500 0.192 0.000 0.961 286 K HN 0.542 nan 8.250 nan 0.000 0.555 287 Y N 0.310 120.726 120.300 0.193 0.000 2.348 287 Y HA 0.160 4.710 4.550 0.001 0.000 0.321 287 Y C -0.396 175.585 175.900 0.135 0.000 1.163 287 Y CA -1.439 56.754 58.100 0.154 0.000 1.070 287 Y CB 0.898 39.453 38.460 0.158 0.000 1.250 287 Y HN 0.115 nan 8.280 nan 0.000 0.425 288 C N 2.695 121.694 119.300 -0.501 0.000 3.596 288 C HA 0.703 5.164 4.460 0.001 0.000 0.268 288 C C 1.675 176.421 174.990 -0.407 0.000 1.912 288 C CA 0.348 59.160 59.018 -0.342 0.000 1.721 288 C CB -0.495 27.192 27.740 -0.090 0.000 3.328 288 C HN 0.951 nan 8.230 nan 0.000 0.500 289 A N 2.116 124.469 122.820 -0.777 0.000 1.933 289 A HA 0.297 4.617 4.320 0.001 0.000 0.218 289 A C 1.262 178.823 177.584 -0.039 0.000 1.175 289 A CA 1.941 53.820 52.037 -0.264 0.000 0.628 289 A CB -0.488 18.446 19.000 -0.110 0.000 0.814 289 A HN 1.334 nan 8.150 nan 0.000 0.444 290 S N -2.881 112.671 115.700 -0.248 0.000 2.588 290 S HA 0.703 5.174 4.470 0.001 0.000 0.275 290 S C -0.361 174.285 174.600 0.076 0.000 1.130 290 S CA -0.636 57.553 58.200 -0.018 0.000 0.855 290 S CB 1.396 64.464 63.200 -0.220 0.000 1.116 290 S HN 0.200 nan 8.310 nan 0.000 0.472 291 L N 0.951 122.194 121.223 0.034 0.000 3.259 291 L HA 0.385 4.726 4.340 0.001 0.000 0.292 291 L C 2.089 178.792 176.870 -0.278 0.000 1.219 291 L CA -0.040 54.722 54.840 -0.130 0.000 1.035 291 L CB 0.046 42.039 42.059 -0.110 0.000 1.424 291 L HN 0.954 nan 8.230 nan 0.000 0.603 292 G N 0.630 109.337 108.800 -0.156 0.000 2.450 292 G HA2 -0.279 3.682 3.960 0.001 0.000 0.220 292 G HA3 -0.279 3.682 3.960 0.001 0.000 0.220 292 G C 1.372 176.083 174.900 -0.316 0.000 1.130 292 G CA 1.059 46.070 45.100 -0.147 0.000 0.760 292 G HN 0.621 nan 8.290 nan 0.000 0.557 293 H N -0.057 118.595 119.070 -0.696 0.000 2.561 293 H HA 0.166 4.723 4.556 0.001 0.000 0.278 293 H C 1.479 176.728 175.328 -0.131 0.000 1.014 293 H CA 0.957 56.679 56.048 -0.543 0.000 1.211 293 H CB 0.016 29.456 29.762 -0.537 0.000 1.365 293 H HN 0.199 nan 8.280 nan 0.000 0.594 294 K N 0.978 121.058 120.400 -0.534 0.000 2.400 294 K HA 0.247 4.568 4.320 0.001 0.000 0.194 294 K C 0.673 177.196 176.600 -0.130 0.000 1.033 294 K CA 0.399 56.499 56.287 -0.312 0.000 1.021 294 K CB 0.410 32.699 32.500 -0.350 0.000 0.808 294 K HN 0.305 nan 8.250 nan 0.000 0.505 295 A N 2.512 125.293 122.820 -0.065 0.000 2.404 295 A HA 0.162 4.483 4.320 0.001 0.000 0.273 295 A C 0.165 177.828 177.584 0.132 0.000 1.144 295 A CA -0.356 51.667 52.037 -0.023 0.000 0.806 295 A CB 0.025 19.017 19.000 -0.013 0.000 1.080 295 A HN 0.119 nan 8.150 nan 0.000 0.509 296 N N 0.613 119.313 118.700 0.000 0.000 2.381 296 N HA 0.169 4.910 4.740 0.001 0.000 0.254 296 N C -0.123 175.309 175.510 -0.131 0.000 1.264 296 N CA 0.007 53.048 53.050 -0.014 0.000 0.942 296 N CB 0.406 38.796 38.487 -0.162 0.000 1.190 296 N HN 0.854 nan 8.380 nan 0.000 0.495 297 H N -1.029 117.705 119.070 -0.560 0.000 2.525 297 H HA 0.410 4.967 4.556 0.002 0.000 0.339 297 H C -0.669 174.359 175.328 -0.500 0.000 1.109 297 H CA 0.004 55.582 56.048 -0.783 0.000 1.352 297 H CB 0.665 29.740 29.762 -1.146 0.000 1.461 297 H HN 0.276 nan 8.280 nan 0.000 0.533 298 S N 3.659 118.486 115.700 -1.455 0.000 2.549 298 S HA 0.247 4.718 4.470 0.001 0.000 0.280 298 S C -0.108 173.673 174.600 -1.365 0.000 1.109 298 S CA -0.773 56.718 58.200 -1.182 0.000 0.905 298 S CB 0.484 63.353 63.200 -0.552 0.000 1.081 298 S HN 0.649 nan 8.310 nan 0.000 0.477 299 F N 1.869 121.338 119.950 -0.801 0.000 2.780 299 F HA 0.134 4.661 4.527 0.000 0.000 0.299 299 F C 1.703 177.175 175.800 -0.547 0.000 1.146 299 F CA 0.394 57.935 58.000 -0.766 0.000 1.428 299 F CB 0.493 38.552 39.000 -1.568 0.000 1.115 299 F HN 0.644 nan 8.300 nan 0.000 0.583 300 T N -1.032 113.368 114.554 -0.258 0.000 3.504 300 T HA 0.338 4.689 4.350 0.001 0.000 0.286 300 T C -2.662 171.949 174.700 -0.147 0.000 1.530 300 T CA -1.964 60.077 62.100 -0.099 0.000 1.652 300 T CB 0.391 69.272 68.868 0.021 0.000 0.895 300 T HN -0.237 nan 8.240 nan 0.000 0.674 301 P HA 0.326 nan 4.420 nan 0.000 0.276 301 P C 0.062 177.281 177.300 -0.135 0.000 1.244 301 P CA -0.472 62.505 63.100 -0.206 0.000 0.801 301 P CB 0.885 32.447 31.700 -0.229 0.000 1.006 302 N N -0.925 117.690 118.700 -0.141 0.000 2.236 302 N HA 0.099 4.840 4.740 0.001 0.000 0.196 302 N C -0.368 175.082 175.510 -0.099 0.000 1.114 302 N CA -0.040 52.948 53.050 -0.103 0.000 0.859 302 N CB -0.390 38.037 38.487 -0.100 0.000 0.982 302 N HN 0.200 nan 8.380 nan 0.000 0.493 303 C N 0.265 119.487 119.300 -0.130 0.000 3.154 303 C HA 0.756 5.217 4.460 0.001 0.000 0.312 303 C C -0.269 174.629 174.990 -0.154 0.000 1.349 303 C CA -1.269 57.673 59.018 -0.126 0.000 1.518 303 C CB 1.249 28.898 27.740 -0.152 0.000 1.934 303 C HN 0.437 nan 8.230 nan 0.000 0.462 304 I N -1.433 119.062 120.570 -0.126 0.000 3.042 304 I HA 0.610 4.781 4.170 0.001 0.000 0.310 304 I C -1.496 174.553 176.117 -0.113 0.000 1.117 304 I CA -0.878 60.347 61.300 -0.126 0.000 1.003 304 I CB 1.416 39.408 38.000 -0.013 0.000 1.228 304 I HN 0.608 nan 8.210 nan 0.000 0.443 305 Y N 1.352 121.676 120.300 0.040 0.000 2.316 305 Y HA 0.456 5.007 4.550 0.002 0.000 0.331 305 Y C -0.099 175.835 175.900 0.056 0.000 1.083 305 Y CA 0.071 58.193 58.100 0.037 0.000 1.206 305 Y CB 1.047 39.498 38.460 -0.015 0.000 1.195 305 Y HN 0.560 nan 8.280 nan 0.000 0.497 306 D N 1.465 122.018 120.400 0.255 0.000 2.559 306 D HA 0.352 4.992 4.640 0.001 0.000 0.250 306 D C -0.769 175.671 176.300 0.234 0.000 1.135 306 D CA -0.663 53.463 54.000 0.210 0.000 0.955 306 D CB 1.530 42.451 40.800 0.201 0.000 1.442 306 D HN 0.248 nan 8.370 nan 0.000 0.471 307 M N 1.199 120.923 119.600 0.207 0.000 2.248 307 M HA 0.297 4.777 4.480 0.001 0.000 0.337 307 M C -0.411 176.085 176.300 0.327 0.000 1.121 307 M CA 0.129 55.553 55.300 0.206 0.000 1.155 307 M CB -0.189 32.493 32.600 0.137 0.000 1.514 307 M HN 0.383 nan 8.290 nan 0.000 0.452 308 F N 0.660 120.688 119.950 0.129 0.000 2.650 308 F HA 0.492 5.020 4.527 0.001 0.000 0.310 308 F C -1.339 174.486 175.800 0.041 0.000 1.112 308 F CA -0.832 57.253 58.000 0.143 0.000 0.986 308 F CB 1.404 40.577 39.000 0.288 0.000 1.285 308 F HN 0.187 nan 8.300 nan 0.000 0.440 309 V N 5.544 125.103 119.914 -0.591 0.000 2.326 309 V HA 0.302 4.423 4.120 0.001 0.000 0.281 309 V C -0.518 175.250 176.094 -0.543 0.000 1.015 309 V CA -0.541 61.435 62.300 -0.540 0.000 0.823 309 V CB 0.962 32.193 31.823 -0.986 0.000 1.009 309 V HN 0.672 nan 8.190 nan 0.000 0.436 310 H N 8.040 126.998 119.070 -0.187 0.000 2.458 310 H HA 0.383 4.939 4.556 0.001 0.000 0.330 310 H C -1.793 173.297 175.328 -0.396 0.000 1.111 310 H CA -1.957 53.937 56.048 -0.258 0.000 1.245 310 H CB 2.943 32.672 29.762 -0.055 0.000 1.456 310 H HN 0.325 nan 8.280 nan 0.000 0.488 311 P HA -0.071 nan 4.420 nan 0.000 0.226 311 P C 1.270 178.502 177.300 -0.113 0.000 1.153 311 P CA 0.861 63.701 63.100 -0.433 0.000 0.777 311 P CB 0.702 32.001 31.700 -0.668 0.000 0.794 312 R N -0.771 119.643 120.500 -0.143 0.000 2.087 312 R HA 0.134 4.475 4.340 0.001 0.000 0.213 312 R C 2.134 178.224 176.300 -0.350 0.000 1.137 312 R CA 0.555 56.473 56.100 -0.303 0.000 1.022 312 R CB -0.372 29.548 30.300 -0.633 0.000 0.920 312 R HN 0.054 nan 8.270 nan 0.000 0.451 313 F N 0.736 120.683 119.950 -0.004 0.000 2.664 313 F HA 0.285 4.813 4.527 0.001 0.000 0.296 313 F C 1.469 177.235 175.800 -0.058 0.000 1.125 313 F CA 0.297 58.208 58.000 -0.148 0.000 1.444 313 F CB 0.308 39.155 39.000 -0.255 0.000 1.114 313 F HN 0.394 nan 8.300 nan 0.000 0.576 314 G N 0.463 109.405 108.800 0.237 0.000 2.632 314 G HA2 -0.221 3.739 3.960 0.001 0.000 0.224 314 G HA3 -0.221 3.739 3.960 0.001 0.000 0.224 314 G C -2.888 172.117 174.900 0.174 0.000 1.341 314 G CA -1.233 44.037 45.100 0.284 0.000 0.880 314 G HN -0.037 nan 8.290 nan 0.000 0.566 315 P HA 0.426 nan 4.420 nan 0.000 0.269 315 P C 0.380 177.747 177.300 0.113 0.000 1.252 315 P CA 0.419 63.572 63.100 0.089 0.000 0.780 315 P CB -0.095 31.644 31.700 0.064 0.000 0.829 316 I N -0.225 120.445 120.570 0.167 0.000 3.767 316 I HA 0.640 4.811 4.170 0.001 0.000 0.276 316 I C -0.501 175.730 176.117 0.190 0.000 1.128 316 I CA -1.330 60.063 61.300 0.155 0.000 1.212 316 I CB 1.458 39.560 38.000 0.170 0.000 1.369 316 I HN -0.105 nan 8.210 nan 0.000 0.459 317 K N 0.333 120.845 120.400 0.187 0.000 2.350 317 K HA 0.656 4.977 4.320 0.001 0.000 0.241 317 K C -1.253 175.535 176.600 0.313 0.000 0.994 317 K CA -0.627 55.784 56.287 0.206 0.000 0.839 317 K CB 2.463 34.977 32.500 0.023 0.000 1.244 317 K HN 0.942 nan 8.250 nan 0.000 0.443 318 C N -0.947 118.541 119.300 0.315 0.000 3.108 318 C HA 0.671 5.132 4.460 0.001 0.000 0.321 318 C C -0.496 174.624 174.990 0.215 0.000 1.357 318 C CA -1.085 58.066 59.018 0.221 0.000 1.562 318 C CB 0.453 28.241 27.740 0.080 0.000 2.003 318 C HN 0.616 nan 8.230 nan 0.000 0.460 319 I N 2.245 122.862 120.570 0.078 0.000 2.321 319 I HA 0.516 4.687 4.170 0.001 0.000 0.291 319 I C 0.166 176.279 176.117 -0.007 0.000 0.998 319 I CA 0.196 61.519 61.300 0.038 0.000 1.227 319 I CB 0.959 38.948 38.000 -0.019 0.000 1.368 319 I HN 0.844 nan 8.210 nan 0.000 0.466 320 R N 4.546 125.055 120.500 0.015 0.000 2.534 320 R HA 0.427 4.768 4.340 0.001 0.000 0.301 320 R C -0.183 176.118 176.300 0.001 0.000 0.961 320 R CA -0.412 55.708 56.100 0.034 0.000 0.871 320 R CB 1.755 32.110 30.300 0.092 0.000 1.170 320 R HN 0.798 nan 8.270 nan 0.000 0.446 321 T N 1.380 115.934 114.554 -0.001 0.000 2.932 321 T HA 0.077 4.428 4.350 0.001 0.000 0.312 321 T C 0.966 175.663 174.700 -0.004 0.000 1.071 321 T CA -0.525 61.564 62.100 -0.018 0.000 1.128 321 T CB 0.686 69.545 68.868 -0.015 0.000 0.984 321 T HN 0.437 nan 8.240 nan 0.000 0.549 322 L N 1.193 122.405 121.223 -0.018 0.000 2.513 322 L HA 0.362 4.702 4.340 0.001 0.000 0.222 322 L C 1.427 178.296 176.870 -0.001 0.000 1.096 322 L CA 0.859 55.695 54.840 -0.007 0.000 0.857 322 L CB -0.764 41.284 42.059 -0.018 0.000 1.026 322 L HN 0.870 nan 8.230 nan 0.000 0.469 323 R N -1.842 118.653 120.500 -0.008 0.000 2.762 323 R HA 0.734 5.074 4.340 0.001 0.000 0.271 323 R C -0.871 175.426 176.300 -0.005 0.000 1.038 323 R CA -0.546 55.552 56.100 -0.003 0.000 0.906 323 R CB 0.838 31.133 30.300 -0.008 0.000 1.259 323 R HN -0.200 nan 8.270 nan 0.000 0.457 324 A N 0.947 123.766 122.820 -0.001 0.000 2.498 324 A HA 0.467 4.788 4.320 0.001 0.000 0.239 324 A C -0.254 177.324 177.584 -0.009 0.000 1.068 324 A CA -0.206 51.830 52.037 -0.001 0.000 0.766 324 A CB 0.450 19.452 19.000 0.003 0.000 1.003 324 A HN 0.367 nan 8.150 nan 0.000 0.497 325 V N 2.660 122.568 119.914 -0.010 0.000 2.709 325 V HA 0.349 4.470 4.120 0.001 0.000 0.308 325 V C -0.129 175.963 176.094 -0.004 0.000 1.062 325 V CA -0.785 61.505 62.300 -0.018 0.000 0.901 325 V CB 1.815 33.618 31.823 -0.034 0.000 1.003 325 V HN 0.995 nan 8.190 nan 0.000 0.425 326 E N 1.854 122.056 120.200 0.002 0.000 2.314 326 E HA 0.620 4.970 4.350 0.001 0.000 0.262 326 E C 0.217 176.837 176.600 0.033 0.000 1.093 326 E CA -0.361 56.049 56.400 0.017 0.000 0.908 326 E CB 1.827 31.539 29.700 0.019 0.000 1.091 326 E HN 0.852 nan 8.360 nan 0.000 0.425 327 A N 2.045 124.890 122.820 0.043 0.000 2.546 327 A HA 0.028 4.349 4.320 0.001 0.000 0.243 327 A C 0.177 177.826 177.584 0.108 0.000 1.063 327 A CA 0.536 52.615 52.037 0.070 0.000 0.757 327 A CB -0.109 18.923 19.000 0.053 0.000 0.991 327 A HN 0.736 nan 8.150 nan 0.000 0.503 328 D N -0.355 120.156 120.400 0.186 0.000 3.090 328 D HA -0.147 4.494 4.640 0.001 0.000 0.215 328 D C 0.190 176.649 176.300 0.265 0.000 1.140 328 D CA 1.628 55.792 54.000 0.274 0.000 0.937 328 D CB -1.147 39.778 40.800 0.208 0.000 1.108 328 D HN 0.947 nan 8.370 nan 0.000 0.420 329 E N 1.135 121.419 120.200 0.140 0.000 2.313 329 E HA 0.219 4.570 4.350 0.001 0.000 0.276 329 E C 0.032 176.575 176.600 -0.095 0.000 1.031 329 E CA -0.399 56.031 56.400 0.049 0.000 0.857 329 E CB 0.910 30.604 29.700 -0.010 0.000 1.040 329 E HN 0.143 nan 8.360 nan 0.000 0.408 330 E N 4.213 124.233 120.200 -0.301 0.000 2.344 330 E HA 0.085 4.436 4.350 0.001 0.000 0.270 330 E C -0.789 175.522 176.600 -0.481 0.000 1.021 330 E CA -0.323 55.575 56.400 -0.837 0.000 0.887 330 E CB 0.597 29.731 29.700 -0.942 0.000 0.997 330 E HN 0.472 nan 8.360 nan 0.000 0.429 331 L N 4.637 125.574 121.223 -0.477 0.000 2.276 331 L HA 0.337 4.678 4.340 0.001 0.000 0.286 331 L C 0.253 176.950 176.870 -0.290 0.000 1.061 331 L CA -0.434 54.224 54.840 -0.303 0.000 0.807 331 L CB 1.130 43.043 42.059 -0.244 0.000 1.177 331 L HN 0.651 nan 8.230 nan 0.000 0.429 332 T N 0.253 114.658 114.554 -0.248 0.000 2.906 332 T HA 0.821 5.172 4.350 0.001 0.000 0.295 332 T C -0.574 173.978 174.700 -0.247 0.000 1.061 332 T CA -0.759 61.191 62.100 -0.250 0.000 1.000 332 T CB 2.268 70.960 68.868 -0.294 0.000 1.103 332 T HN 0.194 nan 8.240 nan 0.000 0.486 333 V N 0.513 120.282 119.914 -0.241 0.000 2.925 333 V HA 0.791 4.912 4.120 0.001 0.000 0.311 333 V C 0.183 176.167 176.094 -0.182 0.000 1.104 333 V CA -1.374 60.759 62.300 -0.279 0.000 0.954 333 V CB 1.956 33.444 31.823 -0.559 0.000 1.022 333 V HN 1.361 nan 8.190 nan 0.000 0.427 334 A N 1.818 124.557 122.820 -0.135 0.000 2.396 334 A HA 0.466 4.787 4.320 0.001 0.000 0.279 334 A C 0.355 178.144 177.584 0.343 0.000 1.165 334 A CA -0.003 52.063 52.037 0.048 0.000 0.824 334 A CB -0.213 18.820 19.000 0.055 0.000 1.100 334 A HN 0.777 nan 8.150 nan 0.000 0.516 335 Y N 2.264 122.734 120.300 0.285 0.000 2.352 335 Y HA 0.067 4.618 4.550 0.001 0.000 0.292 335 Y C 2.114 177.845 175.900 -0.282 0.000 1.136 335 Y CA 0.685 58.750 58.100 -0.057 0.000 1.227 335 Y CB -0.644 37.568 38.460 -0.414 0.000 0.991 335 Y HN 1.097 nan 8.280 nan 0.000 0.545 336 G N -0.787 108.043 108.800 0.049 0.000 2.198 336 G HA2 -0.318 3.643 3.960 0.001 0.000 0.257 336 G HA3 -0.318 3.643 3.960 0.001 0.000 0.257 336 G C -0.248 174.623 174.900 -0.049 0.000 1.042 336 G CA -0.186 44.937 45.100 0.039 0.000 0.791 336 G HN 0.424 nan 8.290 nan 0.000 0.502 337 Y N 0.527 120.815 120.300 -0.019 0.000 2.397 337 Y HA 0.266 4.817 4.550 0.001 0.000 0.335 337 Y C 1.174 177.028 175.900 -0.077 0.000 1.213 337 Y CA -0.777 57.233 58.100 -0.149 0.000 1.391 337 Y CB 0.570 38.678 38.460 -0.587 0.000 1.293 337 Y HN 0.137 nan 8.280 nan 0.000 0.557 338 D N 1.200 121.688 120.400 0.147 0.000 2.443 338 D HA -0.039 4.602 4.640 0.001 0.000 0.239 338 D C -0.027 176.391 176.300 0.198 0.000 1.136 338 D CA 0.567 54.606 54.000 0.065 0.000 0.879 338 D CB 0.431 41.282 40.800 0.085 0.000 1.195 338 D HN 0.681 nan 8.370 nan 0.000 0.443 339 H N -0.726 118.431 119.070 0.145 0.000 2.524 339 H HA 0.157 4.714 4.556 0.001 0.000 0.299 339 H C 0.332 175.711 175.328 0.084 0.000 1.074 339 H CA -0.578 55.554 56.048 0.140 0.000 1.115 339 H CB 0.380 30.229 29.762 0.146 0.000 1.522 339 H HN 0.182 nan 8.280 nan 0.000 0.543 340 S N 0.262 116.064 115.700 0.171 0.000 2.608 340 S HA 0.332 4.803 4.470 0.001 0.000 0.291 340 S C -1.935 172.714 174.600 0.082 0.000 1.146 340 S CA -1.493 56.770 58.200 0.105 0.000 1.043 340 S CB 2.499 65.746 63.200 0.078 0.000 1.037 340 S HN -0.004 nan 8.310 nan 0.000 0.520 341 P HA 0.172 nan 4.420 nan 0.000 0.239 341 P C -1.545 175.781 177.300 0.042 0.000 1.302 341 P CA 0.094 63.221 63.100 0.044 0.000 0.676 341 P CB -1.354 30.366 31.700 0.034 0.000 1.093 342 P HA 0.071 nan 4.420 nan 0.000 0.196 342 P C 1.083 178.403 177.300 0.033 0.000 1.105 342 P CA 1.650 64.769 63.100 0.032 0.000 0.866 342 P CB -0.732 30.982 31.700 0.024 0.000 0.706 343 G N -0.423 108.392 108.800 0.025 0.000 2.344 343 G HA2 -0.092 3.869 3.960 0.001 0.000 0.215 343 G HA3 -0.092 3.869 3.960 0.001 0.000 0.215 343 G C -0.652 174.256 174.900 0.012 0.000 1.293 343 G CA 0.301 45.413 45.100 0.019 0.000 1.305 343 G HN 0.473 nan 8.290 nan 0.000 0.484 344 K N -1.413 118.992 120.400 0.009 0.000 2.657 344 K HA 0.376 4.697 4.320 0.001 0.000 0.126 344 K C 0.360 176.958 176.600 -0.003 0.000 1.333 344 K CA 0.739 57.028 56.287 0.003 0.000 1.072 344 K CB -0.121 32.380 32.500 0.001 0.000 1.240 344 K HN 1.024 nan 8.250 nan 0.000 0.388 345 S N 0.283 115.982 115.700 -0.002 0.000 2.817 345 S HA 0.457 4.928 4.470 0.001 0.000 0.262 345 S C 0.566 175.156 174.600 -0.017 0.000 1.051 345 S CA 0.628 58.818 58.200 -0.017 0.000 1.185 345 S CB 0.796 63.981 63.200 -0.025 0.000 1.152 345 S HN 0.817 nan 8.310 nan 0.000 0.653 346 G N 1.669 110.476 108.800 0.013 0.000 2.498 346 G HA2 -0.014 3.946 3.960 0.001 0.000 0.651 346 G HA3 -0.014 3.946 3.960 0.001 0.000 0.651 346 G C -3.269 171.687 174.900 0.093 0.000 1.284 346 G CA -0.624 44.502 45.100 0.042 0.000 0.950 346 G HN 0.300 nan 8.290 nan 0.000 0.511 347 P HA 0.299 nan 4.420 nan 0.000 0.269 347 P C 0.311 177.810 177.300 0.331 0.000 1.209 347 P CA -0.003 63.234 63.100 0.228 0.000 0.776 347 P CB 0.595 32.438 31.700 0.239 0.000 0.876 348 E N 0.179 120.494 120.200 0.192 0.000 2.479 348 E HA 0.298 4.649 4.350 0.001 0.000 0.193 348 E C 0.346 177.029 176.600 0.138 0.000 1.049 348 E CA 0.183 56.703 56.400 0.200 0.000 0.870 348 E CB 0.348 30.121 29.700 0.121 0.000 0.944 348 E HN 0.504 nan 8.360 nan 0.000 0.492 349 A N 1.495 124.226 122.820 -0.148 0.000 2.589 349 A HA 0.541 4.862 4.320 0.001 0.000 0.296 349 A C -2.883 173.893 177.584 -1.347 0.000 1.062 349 A CA -1.451 50.017 52.037 -0.948 0.000 0.686 349 A CB 1.362 19.992 19.000 -0.617 0.000 1.282 349 A HN -0.203 nan 8.150 nan 0.000 0.404 350 P HA 0.177 nan 4.420 nan 0.000 0.269 350 P C 0.573 177.339 177.300 -0.891 0.000 1.209 350 P CA 0.176 62.359 63.100 -1.529 0.000 0.776 350 P CB 0.840 31.669 31.700 -1.452 0.000 0.876 351 E N 3.287 123.189 120.200 -0.497 0.000 2.085 351 E HA -0.186 4.165 4.350 0.001 0.000 0.194 351 E C 1.606 178.119 176.600 -0.144 0.000 0.994 351 E CA 1.717 57.978 56.400 -0.230 0.000 0.801 351 E CB -0.744 28.912 29.700 -0.073 0.000 0.743 351 E HN 0.633 nan 8.360 nan 0.000 0.453 352 W N -0.212 121.063 121.300 -0.042 0.000 2.350 352 W HA -0.230 4.430 4.660 0.000 0.000 0.289 352 W C 1.765 178.305 176.519 0.034 0.000 1.215 352 W CA 0.853 58.198 57.345 0.001 0.000 1.236 352 W CB -1.322 28.142 29.460 0.008 0.000 1.130 352 W HN 0.168 nan 8.180 nan 0.000 0.541 353 Y N 2.506 122.284 120.300 -0.871 0.000 2.220 353 Y HA -0.194 4.357 4.550 0.002 0.000 0.291 353 Y C 2.920 178.675 175.900 -0.241 0.000 1.129 353 Y CA 2.758 60.392 58.100 -0.777 0.000 1.161 353 Y CB -0.562 37.149 38.460 -1.250 0.000 0.997 353 Y HN -0.025 nan 8.280 nan 0.000 0.522 354 Q N -0.813 118.934 119.800 -0.087 0.000 2.084 354 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 354 Q C 2.319 178.289 176.000 -0.050 0.000 0.978 354 Q CA 1.865 57.635 55.803 -0.055 0.000 0.844 354 Q CB -0.371 28.327 28.738 -0.067 0.000 0.898 354 Q HN 0.379 nan 8.270 nan 0.000 0.426 355 V N 1.219 121.129 119.914 -0.008 0.000 2.343 355 V HA -0.264 3.857 4.120 0.001 0.000 0.247 355 V C 2.140 178.268 176.094 0.056 0.000 1.051 355 V CA 2.084 64.404 62.300 0.032 0.000 1.036 355 V CB -0.456 31.412 31.823 0.075 0.000 0.654 355 V HN 0.384 nan 8.190 nan 0.000 0.451 356 E N -0.326 119.937 120.200 0.106 0.000 2.106 356 E HA -0.232 4.118 4.350 0.001 0.000 0.192 356 E C 2.109 178.802 176.600 0.155 0.000 0.984 356 E CA 1.057 57.569 56.400 0.186 0.000 0.806 356 E CB -0.109 29.767 29.700 0.294 0.000 0.750 356 E HN 0.426 nan 8.360 nan 0.000 0.458 357 L N 1.650 122.855 121.223 -0.031 0.000 2.046 357 L HA -0.192 4.149 4.340 0.001 0.000 0.208 357 L C 2.203 178.952 176.870 -0.200 0.000 1.077 357 L CA 1.996 56.610 54.840 -0.376 0.000 0.747 357 L CB -0.512 41.264 42.059 -0.472 0.000 0.896 357 L HN -0.000 nan 8.230 nan 0.000 0.432 358 K N -0.750 119.587 120.400 -0.106 0.000 2.026 358 K HA -0.173 4.148 4.320 0.001 0.000 0.208 358 K C 1.979 178.552 176.600 -0.045 0.000 1.048 358 K CA 1.466 57.709 56.287 -0.074 0.000 0.929 358 K CB -0.274 32.200 32.500 -0.044 0.000 0.713 358 K HN 0.425 nan 8.250 nan 0.000 0.439 359 A N 0.729 123.553 122.820 0.008 0.000 1.902 359 A HA -0.152 4.168 4.320 0.001 0.000 0.217 359 A C 1.992 179.602 177.584 0.044 0.000 1.181 359 A CA 1.311 53.368 52.037 0.032 0.000 0.623 359 A CB -0.799 18.244 19.000 0.073 0.000 0.818 359 A HN 0.538 nan 8.150 nan 0.000 0.443 360 F N 0.658 120.553 119.950 -0.091 0.000 2.075 360 F HA -0.189 4.338 4.527 0.000 0.000 0.297 360 F C 2.410 178.121 175.800 -0.148 0.000 1.113 360 F CA 2.170 60.101 58.000 -0.116 0.000 1.218 360 F CB -0.342 38.515 39.000 -0.239 0.000 0.984 360 F HN 0.191 nan 8.300 nan 0.000 0.472 361 Q N 0.495 120.086 119.800 -0.350 0.000 2.170 361 Q HA -0.111 4.230 4.340 0.001 0.000 0.203 361 Q C 2.429 178.251 176.000 -0.296 0.000 0.976 361 Q CA 1.335 56.896 55.803 -0.402 0.000 0.858 361 Q CB -1.026 27.572 28.738 -0.232 0.000 0.907 361 Q HN 0.558 nan 8.270 nan 0.000 0.433 362 A N -0.050 122.652 122.820 -0.197 0.000 2.070 362 A HA -0.094 4.226 4.320 0.001 0.000 0.220 362 A C 1.893 179.389 177.584 -0.147 0.000 1.159 362 A CA 1.635 53.590 52.037 -0.135 0.000 0.656 362 A CB -0.177 18.774 19.000 -0.082 0.000 0.800 362 A HN 0.307 nan 8.150 nan 0.000 0.453 363 T N -0.410 114.020 114.554 -0.207 0.000 3.023 363 T HA 0.121 4.472 4.350 0.001 0.000 0.253 363 T C 0.546 175.097 174.700 -0.248 0.000 1.038 363 T CA -0.102 61.889 62.100 -0.182 0.000 0.962 363 T CB 0.104 68.892 68.868 -0.134 0.000 1.018 363 T HN 0.304 nan 8.240 nan 0.000 0.521 364 Q N 1.785 121.363 119.800 -0.370 0.000 2.259 364 Q HA 0.285 4.626 4.340 0.001 0.000 0.246 364 Q C -0.035 175.841 176.000 -0.207 0.000 0.920 364 Q CA -0.008 55.572 55.803 -0.371 0.000 0.895 364 Q CB 0.806 29.204 28.738 -0.566 0.000 1.220 364 Q HN 0.416 nan 8.270 nan 0.000 0.439 365 Q N 2.203 121.916 119.800 -0.146 0.000 2.348 365 Q HA 0.118 4.459 4.340 0.001 0.000 0.251 365 Q C -0.359 175.590 176.000 -0.085 0.000 1.113 365 Q CA 0.345 56.093 55.803 -0.092 0.000 0.902 365 Q CB 0.559 29.262 28.738 -0.060 0.000 1.333 365 Q HN 0.198 nan 8.270 nan 0.000 0.457 366 K N 0.000 120.350 120.400 -0.083 0.000 2.780 366 K HA 0.000 4.321 4.320 0.001 0.000 0.191 366 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 366 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 366 K HN 0.000 nan 8.250 nan 0.000 0.543