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 1pk8_1_D DATA FIRST_RESID 112 DATA SEQUENCE AARVLLVIDE PHTDWAKYFK GKKIHGEIDI KVEQAEFSDL NLVAHANGGF DATA SEQUENCE SVDMEVXXXX XXVVRSLKPD FVLIRQHAFS MARNGDYRSL VIGLQYAGIP DATA SEQUENCE SVNSLHSVYN FCDKPWVFAQ MVRLHKKLGT EEFPLIDQTF YPNHKEMLSS DATA SEQUENCE TTYPVVVKMG HAHSGMGKVK VDNQHDFQDI ASVVALTKTY ATAEPFIDAK DATA SEQUENCE YDVRVQKIGQ NYKAYMRTSV SGNWKTNTGS AMLEQIAMSD RYKLWVDTCS DATA SEQUENCE EIFGGLDICA VEALHGKDGR DHIIEVVGSS MPLIGDHQDE DKQLIVELVV DATA SEQUENCE NKMTQA 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 112 A HA 0.000 nan 4.320 nan 0.000 0.244 112 A C 0.000 177.600 177.584 0.027 0.000 1.274 112 A CA 0.000 52.051 52.037 0.024 0.000 0.836 112 A CB 0.000 19.016 19.000 0.026 0.000 0.831 113 A N 2.452 125.286 122.820 0.024 0.000 2.386 113 A HA 0.700 5.020 4.320 -0.000 0.000 0.248 113 A C 0.417 178.015 177.584 0.024 0.000 1.082 113 A CA -0.227 51.824 52.037 0.023 0.000 0.789 113 A CB 0.274 19.285 19.000 0.019 0.000 1.025 113 A HN 0.684 nan 8.150 nan 0.000 0.490 114 R N 0.765 121.276 120.500 0.020 0.000 2.349 114 R HA 0.412 4.752 4.340 -0.000 0.000 0.299 114 R C -0.916 175.388 176.300 0.007 0.000 1.027 114 R CA -0.515 55.597 56.100 0.021 0.000 0.958 114 R CB 1.167 31.474 30.300 0.011 0.000 1.047 114 R HN 0.436 nan 8.270 nan 0.000 0.468 115 V N 5.043 124.972 119.914 0.025 0.000 2.383 115 V HA 0.242 4.361 4.120 -0.000 0.000 0.275 115 V C -0.108 175.992 176.094 0.011 0.000 1.036 115 V CA -0.765 61.542 62.300 0.012 0.000 0.889 115 V CB 1.257 33.098 31.823 0.030 0.000 0.985 115 V HN 0.449 nan 8.190 nan 0.000 0.459 116 L N 6.831 128.019 121.223 -0.059 0.000 2.305 116 L HA 0.659 4.998 4.340 -0.000 0.000 0.284 116 L C -0.850 175.954 176.870 -0.110 0.000 1.013 116 L CA -0.377 54.408 54.840 -0.091 0.000 0.819 116 L CB 1.467 43.351 42.059 -0.292 0.000 1.227 116 L HN 0.608 nan 8.230 nan 0.000 0.417 117 L N 6.588 127.770 121.223 -0.069 0.000 2.272 117 L HA 0.627 4.967 4.340 -0.000 0.000 0.289 117 L C -1.026 175.749 176.870 -0.157 0.000 1.032 117 L CA -0.108 54.677 54.840 -0.092 0.000 0.810 117 L CB 1.512 43.538 42.059 -0.055 0.000 1.205 117 L HN 0.437 nan 8.230 nan 0.000 0.422 118 V N 6.977 126.778 119.914 -0.189 0.000 2.370 118 V HA 0.400 4.520 4.120 -0.000 0.000 0.283 118 V C 0.261 176.204 176.094 -0.251 0.000 1.023 118 V CA -0.443 61.687 62.300 -0.282 0.000 0.857 118 V CB 1.436 33.032 31.823 -0.378 0.000 0.985 118 V HN 0.592 nan 8.190 nan 0.000 0.443 119 I N 4.831 125.204 120.570 -0.328 0.000 2.282 119 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 119 I C -0.452 175.469 176.117 -0.327 0.000 1.090 119 I CA 0.362 61.406 61.300 -0.427 0.000 1.231 119 I CB 0.596 38.133 38.000 -0.771 0.000 1.434 119 I HN 0.624 nan 8.210 nan 0.000 0.487 120 D N 4.580 124.877 120.400 -0.170 0.000 2.622 120 D HA 0.209 4.848 4.640 -0.000 0.000 0.255 120 D C -0.855 175.467 176.300 0.037 0.000 1.246 120 D CA -0.550 53.437 54.000 -0.022 0.000 0.795 120 D CB 1.723 42.617 40.800 0.156 0.000 1.369 120 D HN 0.501 nan 8.370 nan 0.000 0.425 121 E N 1.009 121.257 120.200 0.079 0.000 2.392 121 E HA 0.279 4.629 4.350 -0.000 0.000 0.259 121 E C -1.650 175.021 176.600 0.118 0.000 1.108 121 E CA -1.216 55.237 56.400 0.089 0.000 0.916 121 E CB 0.867 30.633 29.700 0.110 0.000 0.989 121 E HN 0.169 nan 8.360 nan 0.000 0.432 122 P HA -0.256 nan 4.420 nan 0.000 0.222 122 P C 0.896 178.221 177.300 0.042 0.000 1.142 122 P CA 1.388 64.517 63.100 0.049 0.000 0.788 122 P CB -0.015 31.686 31.700 0.000 0.000 0.767 123 H N 0.864 119.951 119.070 0.028 0.000 2.254 123 H HA -0.050 4.505 4.556 -0.000 0.000 0.294 123 H C 0.244 175.559 175.328 -0.020 0.000 1.071 123 H CA 1.446 57.497 56.048 0.005 0.000 1.228 123 H CB -0.882 28.881 29.762 0.001 0.000 1.358 123 H HN 0.107 nan 8.280 nan 0.000 0.495 124 T N 2.053 116.673 114.554 0.111 0.000 2.834 124 T HA -0.006 4.344 4.350 -0.000 0.000 0.298 124 T C 0.079 174.719 174.700 -0.099 0.000 0.966 124 T CA -0.242 61.789 62.100 -0.114 0.000 1.141 124 T CB 0.637 69.256 68.868 -0.415 0.000 0.905 124 T HN 0.195 nan 8.240 nan 0.000 0.535 125 D N 2.407 122.776 120.400 -0.052 0.000 2.522 125 D HA 0.167 4.806 4.640 -0.000 0.000 0.218 125 D C 0.330 176.711 176.300 0.134 0.000 1.149 125 D CA -0.728 53.302 54.000 0.050 0.000 0.981 125 D CB -0.038 40.778 40.800 0.027 0.000 1.041 125 D HN 0.605 nan 8.370 nan 0.000 0.518 126 W N 2.688 124.147 121.300 0.265 0.000 2.350 126 W HA -0.144 4.516 4.660 -0.001 0.000 0.289 126 W C 2.377 179.151 176.519 0.425 0.000 1.215 126 W CA 0.890 58.462 57.345 0.378 0.000 1.236 126 W CB -0.150 29.481 29.460 0.285 0.000 1.130 126 W HN 0.495 nan 8.180 nan 0.000 0.541 127 A N 0.681 123.765 122.820 0.439 0.000 1.917 127 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 127 A C 2.009 179.747 177.584 0.256 0.000 1.182 127 A CA 2.154 54.377 52.037 0.311 0.000 0.633 127 A CB -0.970 18.131 19.000 0.170 0.000 0.819 127 A HN 0.358 nan 8.150 nan 0.000 0.448 128 K N -1.516 118.967 120.400 0.138 0.000 2.044 128 K HA -0.227 4.092 4.320 -0.000 0.000 0.210 128 K C 1.765 178.306 176.600 -0.098 0.000 1.049 128 K CA 2.060 58.318 56.287 -0.048 0.000 0.927 128 K CB -0.404 31.960 32.500 -0.226 0.000 0.713 128 K HN 0.536 nan 8.250 nan 0.000 0.443 129 Y N -0.744 119.584 120.300 0.047 0.000 2.373 129 Y HA -0.079 4.471 4.550 -0.001 0.000 0.293 129 Y C 1.626 177.464 175.900 -0.103 0.000 1.129 129 Y CA 0.927 58.995 58.100 -0.053 0.000 1.226 129 Y CB 0.020 38.406 38.460 -0.124 0.000 1.000 129 Y HN 0.036 nan 8.280 nan 0.000 0.549 130 F N 0.009 120.102 119.950 0.238 0.000 2.776 130 F HA 0.126 4.652 4.527 -0.000 0.000 0.300 130 F C 1.197 177.048 175.800 0.085 0.000 1.116 130 F CA -0.165 57.931 58.000 0.159 0.000 1.375 130 F CB 0.015 39.111 39.000 0.160 0.000 1.109 130 F HN -0.304 nan 8.300 nan 0.000 0.585 131 K N 0.521 121.039 120.400 0.196 0.000 2.472 131 K HA 0.208 4.528 4.320 -0.000 0.000 0.280 131 K C 1.252 177.895 176.600 0.072 0.000 1.028 131 K CA 1.093 57.444 56.287 0.107 0.000 1.045 131 K CB 0.003 32.532 32.500 0.047 0.000 0.902 131 K HN 0.416 nan 8.250 nan 0.000 0.478 132 G N 3.151 111.992 108.800 0.068 0.000 2.225 132 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.254 132 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.254 132 G C -0.283 174.651 174.900 0.056 0.000 0.988 132 G CA -0.038 45.090 45.100 0.048 0.000 0.625 132 G HN 0.540 nan 8.290 nan 0.000 0.527 133 K N 1.175 121.628 120.400 0.088 0.000 2.249 133 K HA 0.567 4.887 4.320 -0.000 0.000 0.280 133 K C 0.285 176.938 176.600 0.087 0.000 1.033 133 K CA 0.170 56.511 56.287 0.090 0.000 0.946 133 K CB 1.209 33.792 32.500 0.138 0.000 1.005 133 K HN 0.478 nan 8.250 nan 0.000 0.469 134 K N 2.532 122.968 120.400 0.059 0.000 2.468 134 K HA 0.457 4.777 4.320 -0.000 0.000 0.252 134 K C -0.201 176.419 176.600 0.032 0.000 0.932 134 K CA -0.634 55.682 56.287 0.049 0.000 0.794 134 K CB 1.906 34.434 32.500 0.047 0.000 1.241 134 K HN 0.383 nan 8.250 nan 0.000 0.428 135 I N 3.790 124.372 120.570 0.021 0.000 2.496 135 I HA 0.010 4.180 4.170 -0.000 0.000 0.285 135 I C 0.565 176.716 176.117 0.057 0.000 1.080 135 I CA 0.045 61.330 61.300 -0.024 0.000 1.404 135 I CB 0.201 38.169 38.000 -0.053 0.000 1.403 135 I HN 0.773 nan 8.210 nan 0.000 0.539 136 H N 4.593 123.668 119.070 0.008 0.000 3.179 136 H HA -0.216 4.340 4.556 -0.000 0.000 0.250 136 H C 1.350 176.684 175.328 0.010 0.000 1.142 136 H CA 1.030 57.084 56.048 0.008 0.000 1.165 136 H CB -1.255 28.512 29.762 0.009 0.000 1.253 136 H HN 1.100 nan 8.280 nan 0.000 0.325 137 G N -0.253 108.614 108.800 0.113 0.000 2.358 137 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.224 137 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.224 137 G C 0.893 175.830 174.900 0.061 0.000 1.073 137 G CA 0.924 46.069 45.100 0.074 0.000 0.635 137 G HN 0.547 nan 8.290 nan 0.000 0.509 138 E N -0.484 119.759 120.200 0.072 0.000 2.453 138 E HA 0.322 4.671 4.350 -0.000 0.000 0.211 138 E C 0.214 176.845 176.600 0.052 0.000 0.897 138 E CA -0.414 56.017 56.400 0.053 0.000 1.063 138 E CB 0.304 30.029 29.700 0.041 0.000 1.080 138 E HN 0.428 nan 8.360 nan 0.000 0.512 139 I N 3.074 123.684 120.570 0.067 0.000 2.452 139 I HA 0.018 4.187 4.170 -0.000 0.000 0.287 139 I C 0.225 176.369 176.117 0.044 0.000 1.079 139 I CA -0.002 61.331 61.300 0.056 0.000 1.387 139 I CB 0.607 38.647 38.000 0.067 0.000 1.404 139 I HN -0.038 nan 8.210 nan 0.000 0.522 140 D N 6.566 126.989 120.400 0.038 0.000 2.368 140 D HA 0.309 4.949 4.640 -0.000 0.000 0.240 140 D C -0.013 176.306 176.300 0.031 0.000 1.169 140 D CA 0.305 54.328 54.000 0.037 0.000 0.906 140 D CB 1.268 42.087 40.800 0.033 0.000 1.187 140 D HN 0.292 nan 8.370 nan 0.000 0.435 141 I N 1.483 122.075 120.570 0.036 0.000 2.410 141 I HA 0.088 4.258 4.170 -0.000 0.000 0.286 141 I C -0.168 175.953 176.117 0.005 0.000 1.009 141 I CA -0.898 60.409 61.300 0.012 0.000 1.111 141 I CB 1.691 39.706 38.000 0.025 0.000 1.262 141 I HN -0.010 nan 8.210 nan 0.000 0.443 142 K N 6.234 126.624 120.400 -0.015 0.000 2.183 142 K HA 0.497 4.817 4.320 -0.000 0.000 0.274 142 K C -1.213 175.356 176.600 -0.052 0.000 1.009 142 K CA -0.337 55.943 56.287 -0.011 0.000 0.888 142 K CB 1.325 33.824 32.500 -0.002 0.000 1.078 142 K HN 0.318 nan 8.250 nan 0.000 0.459 143 V N 4.741 124.632 119.914 -0.039 0.000 2.427 143 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 143 V C -0.288 175.793 176.094 -0.022 0.000 1.034 143 V CA -0.675 61.581 62.300 -0.073 0.000 0.893 143 V CB 1.411 33.221 31.823 -0.022 0.000 0.982 143 V HN 0.735 nan 8.190 nan 0.000 0.452 144 E N 3.976 124.151 120.200 -0.042 0.000 2.210 144 E HA 0.481 4.830 4.350 -0.000 0.000 0.266 144 E C -0.881 175.704 176.600 -0.025 0.000 0.883 144 E CA -0.404 55.984 56.400 -0.019 0.000 0.761 144 E CB 2.743 32.430 29.700 -0.023 0.000 1.156 144 E HN 0.711 nan 8.360 nan 0.000 0.412 145 Q N 1.062 120.864 119.800 0.004 0.000 2.413 145 Q HA 0.784 5.124 4.340 -0.000 0.000 0.276 145 Q C -1.712 174.281 176.000 -0.012 0.000 1.099 145 Q CA -0.720 55.088 55.803 0.007 0.000 0.814 145 Q CB 2.214 31.011 28.738 0.098 0.000 1.379 145 Q HN 0.625 nan 8.270 nan 0.000 0.436 146 A N 2.086 124.878 122.820 -0.047 0.000 2.522 146 A HA 0.371 4.691 4.320 -0.000 0.000 0.294 146 A C -1.691 175.818 177.584 -0.125 0.000 1.001 146 A CA -0.818 51.183 52.037 -0.060 0.000 0.642 146 A CB 1.049 20.015 19.000 -0.057 0.000 1.326 146 A HN 0.737 nan 8.150 nan 0.000 0.435 147 E N -0.126 120.012 120.200 -0.104 0.000 2.280 147 E HA 0.456 4.805 4.350 -0.000 0.000 0.264 147 E C -0.093 176.382 176.600 -0.209 0.000 1.064 147 E CA -0.700 55.609 56.400 -0.151 0.000 0.900 147 E CB 0.520 30.190 29.700 -0.050 0.000 1.123 147 E HN 0.486 nan 8.360 nan 0.000 0.418 148 F N 1.219 120.965 119.950 -0.341 0.000 2.161 148 F HA -0.220 4.306 4.527 -0.001 0.000 0.300 148 F C 2.664 178.125 175.800 -0.565 0.000 1.089 148 F CA 1.747 59.367 58.000 -0.634 0.000 1.282 148 F CB -0.543 37.640 39.000 -1.363 0.000 1.010 148 F HN 0.419 nan 8.300 nan 0.000 0.485 149 S N -1.358 114.232 115.700 -0.183 0.000 2.442 149 S HA -0.148 4.322 4.470 -0.000 0.000 0.236 149 S C 1.141 175.795 174.600 0.090 0.000 1.007 149 S CA 1.414 59.675 58.200 0.101 0.000 0.965 149 S CB -0.369 62.936 63.200 0.175 0.000 0.773 149 S HN 0.356 nan 8.310 nan 0.000 0.504 150 D N 0.898 121.317 120.400 0.031 0.000 2.424 150 D HA 0.389 5.029 4.640 -0.000 0.000 0.220 150 D C -0.225 176.094 176.300 0.031 0.000 1.150 150 D CA 0.058 54.078 54.000 0.034 0.000 0.831 150 D CB 0.399 41.208 40.800 0.015 0.000 0.981 150 D HN 0.403 nan 8.370 nan 0.000 0.500 151 L N 0.232 121.485 121.223 0.049 0.000 2.341 151 L HA 0.475 4.815 4.340 -0.000 0.000 0.267 151 L C -0.050 176.878 176.870 0.097 0.000 1.009 151 L CA -0.702 54.175 54.840 0.061 0.000 0.819 151 L CB 2.244 44.334 42.059 0.053 0.000 1.323 151 L HN -0.206 nan 8.230 nan 0.000 0.425 152 N N 1.135 119.884 118.700 0.080 0.000 2.927 152 N HA 0.795 5.535 4.740 -0.000 0.000 0.248 152 N C -1.829 173.721 175.510 0.066 0.000 1.443 152 N CA -0.353 52.744 53.050 0.078 0.000 0.870 152 N CB 2.472 40.995 38.487 0.060 0.000 1.444 152 N HN 0.489 nan 8.380 nan 0.000 0.519 153 L N -2.363 118.892 121.223 0.052 0.000 2.933 153 L HA 0.844 5.183 4.340 -0.000 0.000 0.271 153 L C -1.600 175.276 176.870 0.010 0.000 1.071 153 L CA -0.806 54.066 54.840 0.054 0.000 0.938 153 L CB 1.117 43.232 42.059 0.094 0.000 1.534 153 L HN 0.138 nan 8.230 nan 0.000 0.396 154 V N -0.550 119.369 119.914 0.008 0.000 2.808 154 V HA 0.983 5.102 4.120 -0.000 0.000 0.308 154 V C -0.463 175.568 176.094 -0.106 0.000 1.099 154 V CA -0.042 62.200 62.300 -0.095 0.000 0.920 154 V CB 1.404 33.168 31.823 -0.099 0.000 1.014 154 V HN 1.282 nan 8.190 nan 0.000 0.425 155 A N 2.704 125.368 122.820 -0.259 0.000 2.422 155 A HA 0.888 5.208 4.320 -0.000 0.000 0.302 155 A C -1.114 176.350 177.584 -0.200 0.000 1.041 155 A CA -0.569 51.403 52.037 -0.108 0.000 0.708 155 A CB 1.367 20.409 19.000 0.071 0.000 1.257 155 A HN 0.899 nan 8.150 nan 0.000 0.414 156 H N 1.449 120.691 119.070 0.288 0.000 2.524 156 H HA 0.528 5.084 4.556 -0.000 0.000 0.353 156 H C 1.082 176.558 175.328 0.247 0.000 1.136 156 H CA 0.056 56.261 56.048 0.262 0.000 1.193 156 H CB 2.184 32.042 29.762 0.160 0.000 1.558 156 H HN 0.782 nan 8.280 nan 0.000 0.515 157 A N 2.871 125.875 122.820 0.306 0.000 2.070 157 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 157 A C 1.758 179.379 177.584 0.062 0.000 1.159 157 A CA 1.623 53.695 52.037 0.058 0.000 0.656 157 A CB -0.615 18.395 19.000 0.016 0.000 0.800 157 A HN 0.802 nan 8.150 nan 0.000 0.453 158 N N -1.366 117.409 118.700 0.125 0.000 2.521 158 N HA 0.250 4.990 4.740 -0.000 0.000 0.188 158 N C 1.043 176.612 175.510 0.098 0.000 1.146 158 N CA 1.555 54.655 53.050 0.084 0.000 0.893 158 N CB -0.124 38.401 38.487 0.063 0.000 0.975 158 N HN 0.672 nan 8.380 nan 0.000 0.451 159 G N -1.695 107.191 108.800 0.143 0.000 2.313 159 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 159 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 159 G C 0.480 175.562 174.900 0.305 0.000 1.023 159 G CA -0.142 45.055 45.100 0.161 0.000 0.626 159 G HN 0.751 nan 8.290 nan 0.000 0.503 160 G N 0.553 109.532 108.800 0.299 0.000 2.559 160 G HA2 0.651 4.611 3.960 -0.000 0.000 0.235 160 G HA3 0.651 4.611 3.960 -0.000 0.000 0.235 160 G C -0.162 175.091 174.900 0.589 0.000 1.266 160 G CA 0.962 46.275 45.100 0.356 0.000 0.847 160 G HN 1.885 nan 8.290 nan 0.000 0.583 161 F N -1.545 118.529 119.950 0.207 0.000 2.944 161 F HA 0.700 5.226 4.527 -0.000 0.000 0.324 161 F C -0.890 174.958 175.800 0.079 0.000 1.151 161 F CA -1.017 57.055 58.000 0.121 0.000 0.883 161 F CB 1.147 40.189 39.000 0.071 0.000 1.341 161 F HN 0.857 nan 8.300 nan 0.000 0.456 162 S N 0.809 116.478 115.700 -0.051 0.000 2.543 162 S HA 0.752 5.222 4.470 -0.000 0.000 0.274 162 S C -2.350 172.281 174.600 0.050 0.000 1.149 162 S CA -0.512 57.586 58.200 -0.170 0.000 0.866 162 S CB 1.664 64.803 63.200 -0.102 0.000 1.111 162 S HN 1.048 nan 8.310 nan 0.000 0.457 163 V N 3.885 123.818 119.914 0.031 0.000 2.417 163 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 163 V C -1.020 175.091 176.094 0.028 0.000 1.024 163 V CA -0.713 61.632 62.300 0.075 0.000 0.861 163 V CB 1.852 33.737 31.823 0.104 0.000 0.985 163 V HN 0.856 nan 8.190 nan 0.000 0.436 164 D N 5.102 125.522 120.400 0.033 0.000 2.381 164 D HA 0.407 5.047 4.640 -0.000 0.000 0.235 164 D C -0.416 175.898 176.300 0.023 0.000 1.068 164 D CA -0.106 53.906 54.000 0.021 0.000 0.832 164 D CB 2.098 42.911 40.800 0.021 0.000 1.101 164 D HN 0.430 nan 8.370 nan 0.000 0.515 165 M N 1.732 121.340 119.600 0.014 0.000 2.227 165 M HA 0.175 4.655 4.480 -0.000 0.000 0.335 165 M C -0.269 176.038 176.300 0.012 0.000 1.053 165 M CA -0.619 54.688 55.300 0.011 0.000 0.973 165 M CB 1.663 34.264 32.600 0.001 0.000 1.623 165 M HN 0.163 nan 8.290 nan 0.000 0.434 166 E N 4.620 124.830 120.200 0.016 0.000 1.932 166 E HA 0.330 4.680 4.350 -0.000 0.000 0.275 166 E C -1.489 175.119 176.600 0.013 0.000 1.159 166 E CA -0.308 56.102 56.400 0.017 0.000 0.905 166 E CB 0.590 30.305 29.700 0.024 0.000 1.059 166 E HN 0.564 nan 8.360 nan 0.000 0.400 175 V N 4.467 124.385 119.914 0.007 0.000 2.289 175 V HA 0.435 4.554 4.120 -0.000 0.000 0.272 175 V C 0.362 176.459 176.094 0.004 0.000 1.026 175 V CA -0.552 61.753 62.300 0.008 0.000 0.807 175 V CB 1.308 33.137 31.823 0.010 0.000 1.044 175 V HN 0.944 nan 8.190 nan 0.000 0.443 176 R N 2.828 123.330 120.500 0.003 0.000 2.457 176 R HA 0.758 5.098 4.340 -0.000 0.000 0.284 176 R C -0.019 176.278 176.300 -0.005 0.000 1.024 176 R CA -0.350 55.749 56.100 -0.002 0.000 1.025 176 R CB 1.385 31.684 30.300 -0.002 0.000 1.063 176 R HN 0.547 nan 8.270 nan 0.000 0.493 177 S N 3.439 119.131 115.700 -0.014 0.000 2.503 177 S HA 0.695 5.165 4.470 -0.000 0.000 0.301 177 S C -0.119 174.458 174.600 -0.038 0.000 1.087 177 S CA -0.966 57.220 58.200 -0.023 0.000 1.042 177 S CB 1.160 64.342 63.200 -0.031 0.000 1.043 177 S HN 0.660 nan 8.310 nan 0.000 0.489 178 L N -0.514 120.682 121.223 -0.045 0.000 2.341 178 L HA 0.735 5.075 4.340 -0.000 0.000 0.254 178 L C -0.752 176.050 176.870 -0.114 0.000 1.040 178 L CA -1.223 53.583 54.840 -0.056 0.000 0.837 178 L CB 1.697 43.746 42.059 -0.015 0.000 1.425 178 L HN 0.606 nan 8.230 nan 0.000 0.414 179 K N 0.879 121.211 120.400 -0.114 0.000 2.679 179 K HA 0.422 4.741 4.320 -0.000 0.000 0.188 179 K C -2.584 174.107 176.600 0.152 0.000 1.055 179 K CA -1.539 54.632 56.287 -0.194 0.000 1.006 179 K CB 1.138 33.424 32.500 -0.357 0.000 1.317 179 K HN 0.342 nan 8.250 nan 0.000 0.584 180 P HA -0.065 nan 4.420 nan 0.000 0.265 180 P C -0.107 177.336 177.300 0.238 0.000 1.187 180 P CA 0.203 63.419 63.100 0.194 0.000 0.766 180 P CB 0.696 32.479 31.700 0.138 0.000 0.820 181 D N 0.782 121.282 120.400 0.167 0.000 2.367 181 D HA 0.167 4.807 4.640 -0.000 0.000 0.207 181 D C 0.049 176.478 176.300 0.215 0.000 1.034 181 D CA 0.831 54.934 54.000 0.172 0.000 0.861 181 D CB 0.308 41.193 40.800 0.141 0.000 0.943 181 D HN 0.263 nan 8.370 nan 0.000 0.515 182 F N -0.075 119.863 119.950 -0.020 0.000 2.741 182 F HA 0.320 4.847 4.527 -0.000 0.000 0.311 182 F C -1.735 174.017 175.800 -0.081 0.000 1.149 182 F CA -0.833 57.135 58.000 -0.054 0.000 0.930 182 F CB 1.538 40.498 39.000 -0.067 0.000 1.312 182 F HN -0.423 nan 8.300 nan 0.000 0.450 183 V N 3.621 123.376 119.914 -0.266 0.000 2.888 183 V HA 0.570 4.689 4.120 -0.000 0.000 0.309 183 V C -1.624 174.402 176.094 -0.112 0.000 1.114 183 V CA -0.759 61.452 62.300 -0.148 0.000 0.940 183 V CB 1.953 33.661 31.823 -0.192 0.000 1.021 183 V HN 0.650 nan 8.190 nan 0.000 0.426 184 L N 5.497 126.655 121.223 -0.109 0.000 2.325 184 L HA 0.699 5.039 4.340 -0.000 0.000 0.281 184 L C -0.846 175.888 176.870 -0.227 0.000 1.004 184 L CA 0.055 54.807 54.840 -0.146 0.000 0.823 184 L CB 1.278 43.182 42.059 -0.257 0.000 1.236 184 L HN 0.583 nan 8.230 nan 0.000 0.415 185 I N 6.100 126.566 120.570 -0.174 0.000 2.328 185 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 185 I C 0.572 176.595 176.117 -0.156 0.000 1.012 185 I CA -0.532 60.665 61.300 -0.171 0.000 1.195 185 I CB 1.083 39.051 38.000 -0.053 0.000 1.350 185 I HN 0.614 nan 8.210 nan 0.000 0.464 186 R N 3.526 123.912 120.500 -0.190 0.000 2.365 186 R HA 0.210 4.550 4.340 -0.000 0.000 0.223 186 R C 0.256 176.471 176.300 -0.141 0.000 0.899 186 R CA 0.059 56.079 56.100 -0.133 0.000 1.059 186 R CB 0.409 30.667 30.300 -0.069 0.000 1.086 186 R HN 0.599 nan 8.270 nan 0.000 0.522 187 Q N 0.449 120.172 119.800 -0.128 0.000 2.266 187 Q HA 0.177 4.517 4.340 -0.000 0.000 0.261 187 Q C -0.753 175.311 176.000 0.106 0.000 0.985 187 Q CA -0.640 55.132 55.803 -0.052 0.000 0.873 187 Q CB 1.189 29.913 28.738 -0.024 0.000 1.306 187 Q HN 0.185 nan 8.270 nan 0.000 0.447 188 H N 1.651 120.820 119.070 0.165 0.000 2.964 188 H HA 0.039 4.594 4.556 -0.000 0.000 0.328 188 H C 0.184 175.719 175.328 0.346 0.000 1.030 188 H CA 0.679 56.819 56.048 0.153 0.000 1.445 188 H CB 1.394 31.067 29.762 -0.149 0.000 1.449 188 H HN 0.829 nan 8.280 nan 0.000 0.581 189 A N 4.102 127.176 122.820 0.424 0.000 2.169 189 A HA 0.042 4.362 4.320 -0.000 0.000 0.212 189 A C 0.166 177.913 177.584 0.272 0.000 1.153 189 A CA 0.473 52.599 52.037 0.148 0.000 0.756 189 A CB 0.141 19.206 19.000 0.108 0.000 0.813 189 A HN 0.452 nan 8.150 nan 0.000 0.471 190 F N -1.348 118.743 119.950 0.235 0.000 2.608 190 F HA 0.594 5.121 4.527 -0.000 0.000 0.309 190 F C -0.660 175.367 175.800 0.378 0.000 1.103 190 F CA -0.761 57.334 58.000 0.158 0.000 0.954 190 F CB 1.827 40.800 39.000 -0.044 0.000 1.267 190 F HN -0.141 nan 8.300 nan 0.000 0.444 191 S N 5.402 120.703 115.700 -0.664 0.000 2.543 191 S HA 0.428 4.898 4.470 -0.000 0.000 0.273 191 S C -0.135 173.928 174.600 -0.894 0.000 1.152 191 S CA -0.651 57.243 58.200 -0.511 0.000 0.910 191 S CB 1.419 64.541 63.200 -0.131 0.000 1.105 191 S HN 0.774 nan 8.310 nan 0.000 0.465 192 M N 2.975 122.194 119.600 -0.635 0.000 2.628 192 M HA 0.226 4.706 4.480 -0.000 0.000 0.232 192 M C 0.808 176.942 176.300 -0.276 0.000 1.128 192 M CA 0.155 55.179 55.300 -0.459 0.000 1.040 192 M CB -0.349 32.087 32.600 -0.273 0.000 1.608 192 M HN 0.681 nan 8.290 nan 0.000 0.507 193 A N 0.893 123.565 122.820 -0.247 0.000 2.304 193 A HA 0.393 4.713 4.320 -0.000 0.000 0.271 193 A C 0.192 177.688 177.584 -0.146 0.000 1.091 193 A CA -0.516 51.429 52.037 -0.154 0.000 0.812 193 A CB 0.381 19.316 19.000 -0.109 0.000 1.056 193 A HN 0.420 nan 8.150 nan 0.000 0.489 194 R N 0.558 120.998 120.500 -0.101 0.000 2.537 194 R HA -0.015 4.324 4.340 -0.000 0.000 0.281 194 R C -0.175 176.073 176.300 -0.087 0.000 0.988 194 R CA 1.085 57.133 56.100 -0.087 0.000 1.077 194 R CB -0.227 30.040 30.300 -0.055 0.000 0.932 194 R HN 0.891 nan 8.270 nan 0.000 0.409 195 N N 0.984 119.615 118.700 -0.114 0.000 2.800 195 N HA -0.162 4.577 4.740 -0.000 0.000 0.250 195 N C 0.328 175.683 175.510 -0.259 0.000 1.078 195 N CA 1.255 54.222 53.050 -0.137 0.000 0.804 195 N CB -1.011 37.461 38.487 -0.026 0.000 1.135 195 N HN 0.821 nan 8.380 nan 0.000 0.565 196 G N -1.093 107.529 108.800 -0.296 0.000 3.126 196 G HA2 0.030 3.989 3.960 -0.000 0.000 0.224 196 G HA3 0.030 3.989 3.960 -0.000 0.000 0.224 196 G C -0.177 174.422 174.900 -0.501 0.000 1.142 196 G CA -0.011 44.897 45.100 -0.320 0.000 0.759 196 G HN 0.301 nan 8.290 nan 0.000 0.550 197 D N 0.438 120.524 120.400 -0.524 0.000 2.411 197 D HA 0.227 4.867 4.640 -0.000 0.000 0.225 197 D C -0.441 175.584 176.300 -0.457 0.000 1.156 197 D CA -0.669 53.213 54.000 -0.196 0.000 0.874 197 D CB 0.485 41.317 40.800 0.054 0.000 1.034 197 D HN 0.198 nan 8.370 nan 0.000 0.502 198 Y N 2.216 122.487 120.300 -0.048 0.000 2.696 198 Y HA 0.271 4.820 4.550 -0.001 0.000 0.260 198 Y C 1.957 177.698 175.900 -0.264 0.000 1.165 198 Y CA -0.447 57.483 58.100 -0.283 0.000 1.189 198 Y CB 0.277 38.250 38.460 -0.812 0.000 1.180 198 Y HN 0.258 nan 8.280 nan 0.000 0.538 199 R N 0.044 120.517 120.500 -0.046 0.000 2.105 199 R HA -0.174 4.165 4.340 -0.000 0.000 0.239 199 R C 2.315 178.607 176.300 -0.013 0.000 1.135 199 R CA 1.793 57.843 56.100 -0.084 0.000 0.967 199 R CB -0.270 29.885 30.300 -0.241 0.000 0.861 199 R HN 0.379 nan 8.270 nan 0.000 0.442 200 S N 0.569 116.263 115.700 -0.010 0.000 2.447 200 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 200 S C 1.945 176.564 174.600 0.032 0.000 1.006 200 S CA 0.754 58.960 58.200 0.009 0.000 0.957 200 S CB -0.222 62.976 63.200 -0.004 0.000 0.773 200 S HN 0.236 nan 8.310 nan 0.000 0.507 201 L N 0.762 122.018 121.223 0.054 0.000 2.179 201 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 201 L C 2.605 179.543 176.870 0.114 0.000 1.096 201 L CA 0.570 55.472 54.840 0.103 0.000 0.779 201 L CB -0.440 41.728 42.059 0.183 0.000 0.922 201 L HN 0.240 nan 8.230 nan 0.000 0.443 202 V N 0.192 120.164 119.914 0.098 0.000 2.358 202 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 202 V C 2.310 178.459 176.094 0.093 0.000 1.047 202 V CA 1.687 64.061 62.300 0.122 0.000 1.035 202 V CB -0.244 31.659 31.823 0.134 0.000 0.658 202 V HN 0.301 nan 8.190 nan 0.000 0.452 203 I N 0.767 121.391 120.570 0.090 0.000 2.208 203 I HA -0.195 3.974 4.170 -0.000 0.000 0.245 203 I C 2.594 178.743 176.117 0.055 0.000 1.097 203 I CA 1.762 63.096 61.300 0.057 0.000 1.363 203 I CB -0.936 37.094 38.000 0.050 0.000 1.051 203 I HN 0.420 nan 8.210 nan 0.000 0.413 204 G N 1.058 109.877 108.800 0.032 0.000 2.421 204 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 204 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 204 G C 1.708 176.628 174.900 0.033 0.000 1.171 204 G CA 0.528 45.633 45.100 0.008 0.000 0.775 204 G HN 0.268 nan 8.290 nan 0.000 0.543 205 L N -0.193 121.046 121.223 0.026 0.000 2.042 205 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 205 L C 2.954 179.785 176.870 -0.066 0.000 1.076 205 L CA 1.528 56.350 54.840 -0.030 0.000 0.749 205 L CB -0.332 41.724 42.059 -0.006 0.000 0.893 205 L HN 0.263 nan 8.230 nan 0.000 0.432 206 Q N -0.738 119.051 119.800 -0.018 0.000 2.119 206 Q HA -0.244 4.096 4.340 -0.000 0.000 0.201 206 Q C 2.079 178.064 176.000 -0.024 0.000 0.972 206 Q CA 1.588 57.368 55.803 -0.038 0.000 0.847 206 Q CB -0.400 28.320 28.738 -0.029 0.000 0.903 206 Q HN 0.466 nan 8.270 nan 0.000 0.433 207 Y N -0.292 119.945 120.300 -0.105 0.000 2.274 207 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 207 Y C 1.818 177.644 175.900 -0.123 0.000 1.145 207 Y CA 1.504 59.547 58.100 -0.095 0.000 1.203 207 Y CB -0.233 38.183 38.460 -0.073 0.000 0.984 207 Y HN 0.226 nan 8.280 nan 0.000 0.533 208 A N -0.666 122.157 122.820 0.004 0.000 2.208 208 A HA 0.293 4.613 4.320 -0.000 0.000 0.209 208 A C 1.795 179.187 177.584 -0.320 0.000 1.161 208 A CA 0.743 52.645 52.037 -0.226 0.000 0.782 208 A CB -1.197 17.483 19.000 -0.534 0.000 0.816 208 A HN 0.789 nan 8.150 nan 0.000 0.477 209 G N -0.434 108.239 108.800 -0.212 0.000 2.221 209 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.265 209 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.265 209 G C -0.022 174.749 174.900 -0.214 0.000 1.041 209 G CA 0.369 45.358 45.100 -0.185 0.000 0.807 209 G HN 0.491 nan 8.290 nan 0.000 0.502 210 I N 1.294 121.706 120.570 -0.263 0.000 2.312 210 I HA 0.245 4.414 4.170 -0.000 0.000 0.291 210 I C -1.643 174.299 176.117 -0.292 0.000 1.031 210 I CA -2.253 58.885 61.300 -0.270 0.000 1.293 210 I CB 1.197 39.020 38.000 -0.294 0.000 1.403 210 I HN -0.088 nan 8.210 nan 0.000 0.484 211 P HA 0.061 nan 4.420 nan 0.000 0.267 211 P C -0.557 176.098 177.300 -1.075 0.000 1.200 211 P CA 0.072 62.874 63.100 -0.498 0.000 0.772 211 P CB 0.797 32.349 31.700 -0.246 0.000 0.855 212 S N 1.336 116.546 115.700 -0.817 0.000 2.638 212 S HA 0.651 5.121 4.470 -0.000 0.000 0.274 212 S C -1.712 172.740 174.600 -0.247 0.000 1.157 212 S CA -0.628 57.151 58.200 -0.700 0.000 0.826 212 S CB 1.079 64.076 63.200 -0.338 0.000 1.139 212 S HN 0.061 nan 8.310 nan 0.000 0.474 213 V N 3.832 123.705 119.914 -0.068 0.000 2.447 213 V HA 0.477 4.597 4.120 -0.000 0.000 0.292 213 V C -0.455 175.629 176.094 -0.016 0.000 1.021 213 V CA -0.978 61.353 62.300 0.050 0.000 0.850 213 V CB 1.467 33.390 31.823 0.167 0.000 1.005 213 V HN 0.879 nan 8.190 nan 0.000 0.426 214 N N 1.905 120.591 118.700 -0.024 0.000 2.317 214 N HA 0.200 4.940 4.740 -0.000 0.000 0.245 214 N C 0.586 176.102 175.510 0.010 0.000 1.294 214 N CA -0.063 52.989 53.050 0.003 0.000 0.924 214 N CB 0.527 39.003 38.487 -0.019 0.000 1.186 214 N HN 0.819 nan 8.380 nan 0.000 0.495 215 S N -0.277 115.452 115.700 0.049 0.000 2.558 215 S HA 0.019 4.489 4.470 -0.000 0.000 0.288 215 S C 1.665 176.304 174.600 0.066 0.000 1.318 215 S CA -0.444 57.787 58.200 0.052 0.000 1.056 215 S CB 0.024 63.293 63.200 0.115 0.000 0.853 215 S HN 0.443 nan 8.310 nan 0.000 0.505 216 L N 1.088 122.331 121.223 0.033 0.000 2.187 216 L HA -0.147 4.192 4.340 -0.000 0.000 0.213 216 L C 2.643 179.580 176.870 0.111 0.000 1.100 216 L CA 1.938 56.811 54.840 0.055 0.000 0.765 216 L CB -0.879 41.188 42.059 0.013 0.000 0.904 216 L HN 0.912 nan 8.230 nan 0.000 0.437 217 H N 0.320 119.413 119.070 0.039 0.000 2.353 217 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 217 H C 2.453 177.844 175.328 0.105 0.000 1.090 217 H CA 1.832 57.910 56.048 0.049 0.000 1.327 217 H CB 0.075 29.864 29.762 0.044 0.000 1.383 217 H HN 0.362 nan 8.280 nan 0.000 0.508 218 S N -0.873 114.916 115.700 0.148 0.000 2.406 218 S HA -0.087 4.382 4.470 -0.000 0.000 0.228 218 S C 2.260 176.990 174.600 0.216 0.000 1.020 218 S CA 0.967 59.299 58.200 0.219 0.000 0.965 218 S CB -0.678 62.727 63.200 0.342 0.000 0.798 218 S HN 0.217 nan 8.310 nan 0.000 0.488 219 V N 0.905 120.902 119.914 0.139 0.000 2.307 219 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 219 V C 2.262 178.455 176.094 0.165 0.000 1.045 219 V CA 2.033 64.423 62.300 0.151 0.000 1.024 219 V CB -1.035 30.864 31.823 0.127 0.000 0.651 219 V HN 0.626 nan 8.190 nan 0.000 0.449 220 Y N 1.504 121.780 120.300 -0.040 0.000 2.145 220 Y HA -0.189 4.360 4.550 -0.000 0.000 0.286 220 Y C 2.417 178.205 175.900 -0.187 0.000 1.145 220 Y CA 1.965 59.993 58.100 -0.119 0.000 1.148 220 Y CB -0.333 38.031 38.460 -0.161 0.000 0.981 220 Y HN 0.252 nan 8.280 nan 0.000 0.507 221 N N -0.589 118.027 118.700 -0.140 0.000 2.550 221 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 221 N C 0.823 176.268 175.510 -0.108 0.000 1.110 221 N CA 0.681 53.515 53.050 -0.361 0.000 0.912 221 N CB -0.259 37.540 38.487 -1.146 0.000 0.968 221 N HN 0.335 nan 8.380 nan 0.000 0.448 222 F N 0.113 120.037 119.950 -0.043 0.000 2.765 222 F HA 0.108 4.634 4.527 -0.001 0.000 0.302 222 F C 1.626 177.543 175.800 0.195 0.000 1.111 222 F CA -0.088 58.033 58.000 0.202 0.000 1.359 222 F CB 0.114 39.270 39.000 0.259 0.000 1.097 222 F HN -0.003 nan 8.300 nan 0.000 0.577 223 C N 0.458 119.790 119.300 0.053 0.000 2.536 223 C HA 0.047 4.507 4.460 -0.000 0.000 0.285 223 C C 0.057 174.732 174.990 -0.525 0.000 1.371 223 C CA 0.298 59.186 59.018 -0.216 0.000 1.675 223 C CB -1.700 25.769 27.740 -0.451 0.000 1.689 223 C HN 0.176 nan 8.230 nan 0.000 0.589 224 D N -0.211 120.125 120.400 -0.107 0.000 2.336 224 D HA 0.091 4.731 4.640 -0.000 0.000 0.248 224 D C 0.407 176.934 176.300 0.378 0.000 1.326 224 D CA -0.270 53.815 54.000 0.141 0.000 0.973 224 D CB 0.844 41.662 40.800 0.029 0.000 1.255 224 D HN 0.193 nan 8.370 nan 0.000 0.558 225 K N 1.031 121.832 120.400 0.668 0.000 2.059 225 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 225 K C -0.916 175.821 176.600 0.228 0.000 1.050 225 K CA 1.485 58.001 56.287 0.381 0.000 0.927 225 K CB -0.484 32.190 32.500 0.290 0.000 0.714 225 K HN 0.249 nan 8.250 nan 0.000 0.447 226 P HA -0.195 nan 4.420 nan 0.000 0.220 226 P C 0.741 178.032 177.300 -0.014 0.000 1.148 226 P CA 0.877 63.951 63.100 -0.044 0.000 0.803 226 P CB -0.104 31.408 31.700 -0.314 0.000 0.782 227 W N 0.105 121.309 121.300 -0.160 0.000 2.388 227 W HA -0.130 4.529 4.660 -0.000 0.000 0.294 227 W C 1.341 177.861 176.519 0.002 0.000 1.212 227 W CA 0.866 58.146 57.345 -0.109 0.000 1.271 227 W CB -0.223 29.179 29.460 -0.097 0.000 1.126 227 W HN -0.245 nan 8.180 nan 0.000 0.535 228 V N 0.621 120.569 119.914 0.057 0.000 2.379 228 V HA -0.305 3.814 4.120 -0.000 0.000 0.245 228 V C 1.962 177.977 176.094 -0.132 0.000 1.044 228 V CA 1.900 64.115 62.300 -0.143 0.000 1.036 228 V CB -1.389 30.240 31.823 -0.323 0.000 0.664 228 V HN 0.094 nan 8.190 nan 0.000 0.453 229 F N 1.587 121.457 119.950 -0.133 0.000 2.161 229 F HA -0.226 4.300 4.527 -0.000 0.000 0.300 229 F C 2.338 178.044 175.800 -0.157 0.000 1.089 229 F CA 1.410 59.349 58.000 -0.102 0.000 1.282 229 F CB -0.421 38.547 39.000 -0.054 0.000 1.010 229 F HN 0.087 nan 8.300 nan 0.000 0.485 230 A N -0.233 122.560 122.820 -0.045 0.000 1.948 230 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 230 A C 2.160 179.564 177.584 -0.301 0.000 1.177 230 A CA 1.814 53.742 52.037 -0.182 0.000 0.636 230 A CB -0.721 18.094 19.000 -0.309 0.000 0.815 230 A HN 0.477 nan 8.150 nan 0.000 0.449 231 Q N -0.779 118.786 119.800 -0.391 0.000 2.084 231 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 231 Q C 2.130 177.910 176.000 -0.366 0.000 0.978 231 Q CA 1.498 57.043 55.803 -0.431 0.000 0.844 231 Q CB -0.413 27.980 28.738 -0.574 0.000 0.898 231 Q HN 0.767 nan 8.270 nan 0.000 0.426 232 M N -0.111 119.273 119.600 -0.359 0.000 2.460 232 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 232 M C 2.047 178.155 176.300 -0.319 0.000 1.071 232 M CA 0.607 55.710 55.300 -0.328 0.000 1.096 232 M CB 0.011 32.410 32.600 -0.335 0.000 1.408 232 M HN -0.021 nan 8.290 nan 0.000 0.463 233 V N 0.023 119.750 119.914 -0.312 0.000 2.379 233 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 233 V C 2.361 178.379 176.094 -0.127 0.000 1.044 233 V CA 1.693 63.900 62.300 -0.156 0.000 1.036 233 V CB -0.702 31.073 31.823 -0.080 0.000 0.664 233 V HN 0.470 nan 8.190 nan 0.000 0.453 234 R N 0.038 120.418 120.500 -0.200 0.000 2.080 234 R HA -0.149 4.190 4.340 -0.000 0.000 0.236 234 R C 2.308 178.456 176.300 -0.254 0.000 1.137 234 R CA 1.768 57.747 56.100 -0.202 0.000 0.943 234 R CB -0.350 29.816 30.300 -0.223 0.000 0.846 234 R HN 0.426 nan 8.270 nan 0.000 0.431 235 L N -0.449 120.549 121.223 -0.376 0.000 2.079 235 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 235 L C 2.621 179.152 176.870 -0.565 0.000 1.081 235 L CA 1.707 56.216 54.840 -0.551 0.000 0.752 235 L CB -0.658 40.873 42.059 -0.881 0.000 0.896 235 L HN 0.428 nan 8.230 nan 0.000 0.433 236 H N 0.455 119.221 119.070 -0.507 0.000 2.357 236 H HA -0.153 4.403 4.556 -0.000 0.000 0.301 236 H C 2.195 177.460 175.328 -0.105 0.000 1.082 236 H CA 1.654 57.599 56.048 -0.171 0.000 1.342 236 H CB 0.163 29.943 29.762 0.030 0.000 1.389 236 H HN -0.041 nan 8.280 nan 0.000 0.511 237 K N 0.456 120.694 120.400 -0.270 0.000 2.103 237 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 237 K C 2.264 178.720 176.600 -0.240 0.000 1.048 237 K CA 1.550 57.678 56.287 -0.264 0.000 0.930 237 K CB -0.081 32.340 32.500 -0.131 0.000 0.716 237 K HN 0.339 nan 8.250 nan 0.000 0.444 238 K N 0.132 120.402 120.400 -0.218 0.000 2.044 238 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 238 K C 1.777 178.285 176.600 -0.152 0.000 1.049 238 K CA 0.997 57.182 56.287 -0.170 0.000 0.945 238 K CB 0.045 32.445 32.500 -0.168 0.000 0.724 238 K HN 0.025 nan 8.250 nan 0.000 0.440 239 L N -0.002 121.120 121.223 -0.168 0.000 2.209 239 L HA 0.165 4.504 4.340 -0.000 0.000 0.207 239 L C 0.765 177.611 176.870 -0.041 0.000 1.094 239 L CA 0.374 55.170 54.840 -0.073 0.000 0.790 239 L CB -0.171 41.881 42.059 -0.012 0.000 0.932 239 L HN 0.559 nan 8.230 nan 0.000 0.447 240 G N -0.820 107.897 108.800 -0.138 0.000 2.675 240 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 240 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 240 G C 0.322 175.272 174.900 0.083 0.000 1.215 240 G CA -0.299 44.736 45.100 -0.110 0.000 0.777 240 G HN -0.015 nan 8.290 nan 0.000 0.638 241 T N 0.956 115.604 114.554 0.157 0.000 2.720 241 T HA -0.113 4.236 4.350 -0.000 0.000 0.268 241 T C 2.200 177.005 174.700 0.175 0.000 1.037 241 T CA 2.168 64.428 62.100 0.267 0.000 1.144 241 T CB -0.214 68.774 68.868 0.200 0.000 0.864 241 T HN 0.640 nan 8.240 nan 0.000 0.444 242 E N 1.658 121.936 120.200 0.130 0.000 2.070 242 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 242 E C 2.246 178.953 176.600 0.179 0.000 1.004 242 E CA 1.285 57.756 56.400 0.119 0.000 0.805 242 E CB -0.303 29.445 29.700 0.079 0.000 0.744 242 E HN 0.691 nan 8.360 nan 0.000 0.451 243 E N -1.075 119.253 120.200 0.213 0.000 2.216 243 E HA 0.023 4.373 4.350 -0.000 0.000 0.192 243 E C 0.220 177.128 176.600 0.515 0.000 0.973 243 E CA 0.066 56.646 56.400 0.300 0.000 0.851 243 E CB 0.197 30.035 29.700 0.230 0.000 0.804 243 E HN 0.091 nan 8.360 nan 0.000 0.477 244 F N 3.154 123.242 119.950 0.231 0.000 2.564 244 F HA 0.248 4.775 4.527 -0.000 0.000 0.361 244 F C -2.376 173.468 175.800 0.074 0.000 1.161 244 F CA -2.629 55.449 58.000 0.131 0.000 1.198 244 F CB 1.690 40.744 39.000 0.091 0.000 1.424 244 F HN -0.230 nan 8.300 nan 0.000 0.517 245 P HA 0.024 nan 4.420 nan 0.000 0.226 245 P C -0.140 176.939 177.300 -0.369 0.000 1.783 245 P CA -0.053 62.935 63.100 -0.186 0.000 0.980 245 P CB 0.162 31.767 31.700 -0.159 0.000 1.967 246 L N 2.162 123.167 121.223 -0.364 0.000 2.540 246 L HA 0.063 4.403 4.340 -0.000 0.000 0.276 246 L C 0.579 177.320 176.870 -0.215 0.000 1.212 246 L CA -0.193 54.430 54.840 -0.362 0.000 0.893 246 L CB -0.243 41.632 42.059 -0.307 0.000 1.138 246 L HN 0.137 nan 8.230 nan 0.000 0.491 247 I N 3.984 124.529 120.570 -0.043 0.000 2.948 247 I HA -0.062 4.108 4.170 -0.000 0.000 0.290 247 I C 0.344 176.524 176.117 0.104 0.000 1.226 247 I CA 0.197 61.552 61.300 0.092 0.000 1.413 247 I CB 0.300 38.382 38.000 0.136 0.000 1.352 247 I HN 0.619 nan 8.210 nan 0.000 0.597 248 D N 7.122 127.564 120.400 0.070 0.000 2.359 248 D HA 0.102 4.741 4.640 -0.000 0.000 0.250 248 D C -0.504 175.818 176.300 0.036 0.000 1.264 248 D CA 0.387 54.412 54.000 0.043 0.000 0.911 248 D CB 0.686 41.497 40.800 0.017 0.000 1.056 248 D HN 0.478 nan 8.370 nan 0.000 0.499 249 Q N 1.375 121.207 119.800 0.052 0.000 2.377 249 Q HA 0.400 4.740 4.340 -0.000 0.000 0.271 249 Q C -1.171 174.781 176.000 -0.080 0.000 1.077 249 Q CA -0.688 55.073 55.803 -0.070 0.000 0.820 249 Q CB 1.917 30.453 28.738 -0.338 0.000 1.347 249 Q HN 0.198 nan 8.270 nan 0.000 0.444 250 T N 2.790 117.258 114.554 -0.143 0.000 2.792 250 T HA 0.392 4.741 4.350 -0.000 0.000 0.280 250 T C -1.287 173.194 174.700 -0.365 0.000 0.990 250 T CA -0.348 61.604 62.100 -0.247 0.000 0.960 250 T CB 0.377 69.047 68.868 -0.331 0.000 0.939 250 T HN 0.407 nan 8.240 nan 0.000 0.439 251 F N 3.994 123.689 119.950 -0.424 0.000 2.408 251 F HA 0.591 5.118 4.527 -0.000 0.000 0.344 251 F C -1.432 174.143 175.800 -0.375 0.000 1.112 251 F CA -1.222 56.580 58.000 -0.329 0.000 1.096 251 F CB 0.568 39.464 39.000 -0.173 0.000 1.129 251 F HN 0.484 nan 8.300 nan 0.000 0.486 252 Y N 7.485 127.304 120.300 -0.801 0.000 2.328 252 Y HA 0.362 4.911 4.550 -0.000 0.000 0.333 252 Y C -1.874 173.481 175.900 -0.908 0.000 0.958 252 Y CA -2.417 55.327 58.100 -0.594 0.000 1.167 252 Y CB 1.246 39.556 38.460 -0.249 0.000 1.151 252 Y HN 0.481 nan 8.280 nan 0.000 0.470 253 P HA -0.128 nan 4.420 nan 0.000 0.218 253 P C -0.734 176.565 177.300 -0.001 0.000 1.149 253 P CA 1.492 64.503 63.100 -0.150 0.000 0.817 253 P CB 0.340 32.083 31.700 0.072 0.000 0.785 254 N N -4.211 114.477 118.700 -0.020 0.000 3.116 254 N HA 0.004 4.744 4.740 -0.000 0.000 0.244 254 N C 0.765 176.240 175.510 -0.059 0.000 1.485 254 N CA -0.790 52.263 53.050 0.005 0.000 0.884 254 N CB -0.460 38.028 38.487 0.001 0.000 1.415 254 N HN -0.090 nan 8.380 nan 0.000 0.524 255 H N -0.369 118.649 119.070 -0.087 0.000 2.518 255 H HA -0.007 4.549 4.556 -0.000 0.000 0.292 255 H C 0.316 175.566 175.328 -0.130 0.000 1.068 255 H CA 1.296 57.254 56.048 -0.150 0.000 1.275 255 H CB 0.012 29.687 29.762 -0.144 0.000 1.375 255 H HN 0.620 nan 8.280 nan 0.000 0.563 256 K N 0.423 120.404 120.400 -0.699 0.000 2.209 256 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 256 K C 1.659 178.155 176.600 -0.173 0.000 1.048 256 K CA 1.174 57.191 56.287 -0.451 0.000 0.940 256 K CB 0.210 32.487 32.500 -0.372 0.000 0.729 256 K HN 0.372 nan 8.250 nan 0.000 0.451 257 E N 0.097 120.238 120.200 -0.098 0.000 2.479 257 E HA 0.063 4.412 4.350 -0.000 0.000 0.193 257 E C 0.205 176.821 176.600 0.026 0.000 1.049 257 E CA 0.192 56.618 56.400 0.044 0.000 0.870 257 E CB 0.301 30.106 29.700 0.176 0.000 0.944 257 E HN 0.328 nan 8.360 nan 0.000 0.492 258 M N 1.761 121.212 119.600 -0.250 0.000 3.011 258 M HA 0.146 4.626 4.480 -0.000 0.000 0.292 258 M C 1.040 177.372 176.300 0.053 0.000 1.440 258 M CA 0.046 55.093 55.300 -0.423 0.000 1.552 258 M CB 0.251 32.435 32.600 -0.693 0.000 1.187 258 M HN -0.012 nan 8.290 nan 0.000 0.520 259 L N 0.106 121.443 121.223 0.189 0.000 2.189 259 L HA 0.176 4.516 4.340 -0.000 0.000 0.199 259 L C 1.055 178.084 176.870 0.265 0.000 1.074 259 L CA 0.393 55.350 54.840 0.195 0.000 0.783 259 L CB 0.023 42.145 42.059 0.106 0.000 0.955 259 L HN 0.685 nan 8.230 nan 0.000 0.460 260 S N -2.548 113.189 115.700 0.062 0.000 2.703 260 S HA 0.453 4.923 4.470 -0.000 0.000 0.273 260 S C -0.838 173.385 174.600 -0.630 0.000 1.178 260 S CA -0.711 57.311 58.200 -0.297 0.000 0.838 260 S CB 2.072 65.227 63.200 -0.074 0.000 1.178 260 S HN -0.047 nan 8.310 nan 0.000 0.494 261 S N -0.329 114.946 115.700 -0.709 0.000 2.542 261 S HA 0.605 5.075 4.470 -0.000 0.000 0.293 261 S C 1.067 175.319 174.600 -0.580 0.000 1.089 261 S CA 0.057 57.811 58.200 -0.743 0.000 0.961 261 S CB 1.347 63.859 63.200 -1.145 0.000 1.062 261 S HN 1.059 nan 8.310 nan 0.000 0.483 262 T N 0.564 114.886 114.554 -0.386 0.000 2.821 262 T HA 0.081 4.430 4.350 -0.000 0.000 0.267 262 T C 0.967 175.484 174.700 -0.306 0.000 1.046 262 T CA 1.423 63.366 62.100 -0.261 0.000 1.139 262 T CB -0.715 68.056 68.868 -0.163 0.000 0.871 262 T HN 0.840 nan 8.240 nan 0.000 0.454 263 T N -1.063 113.243 114.554 -0.415 0.000 2.903 263 T HA 0.672 5.022 4.350 -0.000 0.000 0.299 263 T C -1.745 172.645 174.700 -0.516 0.000 1.093 263 T CA -1.033 60.863 62.100 -0.340 0.000 1.002 263 T CB 1.893 70.664 68.868 -0.162 0.000 1.127 263 T HN 0.164 nan 8.240 nan 0.000 0.488 264 Y N 0.806 121.071 120.300 -0.058 0.000 2.545 264 Y HA 0.687 5.237 4.550 -0.000 0.000 0.348 264 Y C -2.091 173.788 175.900 -0.036 0.000 1.002 264 Y CA -2.046 56.019 58.100 -0.058 0.000 1.039 264 Y CB 1.610 40.026 38.460 -0.072 0.000 1.271 264 Y HN 0.655 nan 8.280 nan 0.000 0.467 265 P HA 0.508 nan 4.420 nan 0.000 0.278 265 P C -1.042 176.338 177.300 0.133 0.000 1.258 265 P CA -0.398 62.781 63.100 0.130 0.000 0.811 265 P CB 1.819 33.423 31.700 -0.160 0.000 1.063 266 V N -2.061 117.940 119.914 0.144 0.000 3.158 266 V HA 0.692 4.811 4.120 -0.000 0.000 0.315 266 V C -0.623 175.505 176.094 0.057 0.000 1.148 266 V CA -0.961 61.406 62.300 0.112 0.000 1.042 266 V CB 1.800 33.704 31.823 0.135 0.000 1.101 266 V HN 0.276 nan 8.190 nan 0.000 0.448 267 V N 1.471 121.433 119.914 0.080 0.000 2.444 267 V HA 0.486 4.606 4.120 -0.000 0.000 0.294 267 V C -0.272 175.898 176.094 0.127 0.000 1.022 267 V CA -0.440 61.892 62.300 0.053 0.000 0.850 267 V CB 1.628 33.501 31.823 0.085 0.000 0.992 267 V HN 0.765 nan 8.190 nan 0.000 0.426 268 V N 5.914 125.906 119.914 0.130 0.000 2.407 268 V HA 0.427 4.547 4.120 -0.000 0.000 0.278 268 V C 0.095 176.263 176.094 0.123 0.000 1.037 268 V CA -0.711 61.668 62.300 0.132 0.000 0.900 268 V CB 1.539 33.404 31.823 0.070 0.000 0.983 268 V HN 0.783 nan 8.190 nan 0.000 0.459 269 K N 5.999 126.471 120.400 0.120 0.000 2.449 269 K HA 0.549 4.869 4.320 -0.000 0.000 0.257 269 K C -0.795 175.865 176.600 0.100 0.000 0.989 269 K CA -0.382 55.968 56.287 0.105 0.000 0.916 269 K CB 1.671 34.231 32.500 0.100 0.000 1.136 269 K HN 0.595 nan 8.250 nan 0.000 0.439 270 M N 2.262 121.893 119.600 0.051 0.000 2.162 270 M HA 0.142 4.622 4.480 -0.000 0.000 0.356 270 M C 1.074 177.364 176.300 -0.017 0.000 1.303 270 M CA 0.485 55.793 55.300 0.015 0.000 1.116 270 M CB 0.949 33.529 32.600 -0.034 0.000 1.632 270 M HN 0.975 nan 8.290 nan 0.000 0.469 271 G N 2.205 110.971 108.800 -0.057 0.000 2.614 271 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.303 271 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.303 271 G C -0.609 174.336 174.900 0.075 0.000 1.270 271 G CA 0.190 45.127 45.100 -0.271 0.000 0.988 271 G HN 0.884 nan 8.290 nan 0.000 0.551 272 H N 0.334 119.349 119.070 -0.091 0.000 2.860 272 H HA 0.693 5.249 4.556 -0.001 0.000 0.312 272 H C 0.111 175.271 175.328 -0.280 0.000 0.995 272 H CA 0.723 56.757 56.048 -0.023 0.000 1.311 272 H CB 0.555 30.432 29.762 0.190 0.000 1.478 272 H HN 1.205 nan 8.280 nan 0.000 0.508 273 A N 4.345 126.798 122.820 -0.613 0.000 2.588 273 A HA 0.546 4.866 4.320 -0.000 0.000 0.290 273 A C -1.438 175.605 177.584 -0.903 0.000 1.136 273 A CA -0.832 50.779 52.037 -0.709 0.000 0.681 273 A CB 1.442 20.246 19.000 -0.326 0.000 1.282 273 A HN 0.755 nan 8.150 nan 0.000 0.421 274 H N -0.505 118.423 119.070 -0.237 0.000 2.869 274 H HA 0.588 5.144 4.556 -0.001 0.000 0.342 274 H C 0.189 175.459 175.328 -0.096 0.000 1.250 274 H CA -0.122 55.796 56.048 -0.216 0.000 1.217 274 H CB 1.417 30.933 29.762 -0.411 0.000 1.917 274 H HN 0.872 nan 8.280 nan 0.000 0.586 275 S N -0.296 115.463 115.700 0.099 0.000 3.521 275 S HA -0.216 4.254 4.470 -0.000 0.000 0.362 275 S C 1.314 175.911 174.600 -0.004 0.000 1.044 275 S CA 1.337 59.568 58.200 0.053 0.000 1.091 275 S CB -1.528 61.710 63.200 0.064 0.000 0.908 275 S HN 1.274 nan 8.310 nan 0.000 0.473 276 G N 0.068 108.856 108.800 -0.020 0.000 2.199 276 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.254 276 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.254 276 G C 0.119 174.989 174.900 -0.051 0.000 0.982 276 G CA 0.356 45.421 45.100 -0.057 0.000 0.632 276 G HN 0.858 nan 8.290 nan 0.000 0.529 277 M N 1.021 120.591 119.600 -0.051 0.000 2.260 277 M HA 0.419 4.898 4.480 -0.000 0.000 0.348 277 M C 1.548 177.815 176.300 -0.055 0.000 1.342 277 M CA 2.099 57.365 55.300 -0.057 0.000 1.040 277 M CB 0.187 32.743 32.600 -0.073 0.000 1.810 277 M HN 1.703 nan 8.290 nan 0.000 0.453 278 G N 3.274 112.054 108.800 -0.034 0.000 2.148 278 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.254 278 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.254 278 G C -0.468 174.451 174.900 0.031 0.000 0.981 278 G CA 0.378 45.466 45.100 -0.020 0.000 0.670 278 G HN 0.626 nan 8.290 nan 0.000 0.528 279 K N 0.249 120.691 120.400 0.071 0.000 2.265 279 K HA 0.673 4.993 4.320 -0.000 0.000 0.267 279 K C 0.156 176.935 176.600 0.299 0.000 0.994 279 K CA -0.225 56.172 56.287 0.184 0.000 0.860 279 K CB 2.294 34.921 32.500 0.212 0.000 1.099 279 K HN 0.840 nan 8.250 nan 0.000 0.448 280 V N -0.644 119.445 119.914 0.291 0.000 2.925 280 V HA 0.554 4.674 4.120 -0.000 0.000 0.311 280 V C -0.696 175.467 176.094 0.114 0.000 1.104 280 V CA -1.117 61.357 62.300 0.290 0.000 0.954 280 V CB 1.897 33.796 31.823 0.127 0.000 1.022 280 V HN 0.637 nan 8.190 nan 0.000 0.427 281 K N 2.326 122.693 120.400 -0.055 0.000 2.205 281 K HA 0.712 5.032 4.320 -0.000 0.000 0.279 281 K C -1.346 175.120 176.600 -0.223 0.000 1.027 281 K CA -0.477 55.534 56.287 -0.461 0.000 0.932 281 K CB 1.661 33.541 32.500 -1.034 0.000 1.032 281 K HN 0.731 nan 8.250 nan 0.000 0.466 282 V N 4.552 124.375 119.914 -0.152 0.000 2.443 282 V HA 0.109 4.228 4.120 -0.000 0.000 0.293 282 V C -0.326 175.724 176.094 -0.074 0.000 1.021 282 V CA -0.681 61.591 62.300 -0.046 0.000 0.848 282 V CB 1.510 33.419 31.823 0.143 0.000 0.998 282 V HN 0.847 nan 8.190 nan 0.000 0.424 283 D N 3.032 123.327 120.400 -0.175 0.000 2.354 283 D HA 0.087 4.727 4.640 -0.000 0.000 0.209 283 D C 0.423 176.491 176.300 -0.387 0.000 1.015 283 D CA 0.724 54.602 54.000 -0.204 0.000 0.867 283 D CB 0.366 41.053 40.800 -0.188 0.000 0.933 283 D HN 0.808 nan 8.370 nan 0.000 0.520 284 N N -1.730 116.582 118.700 -0.646 0.000 2.927 284 N HA 0.064 4.804 4.740 -0.000 0.000 0.248 284 N C 0.306 175.247 175.510 -0.949 0.000 1.443 284 N CA -0.625 51.837 53.050 -0.980 0.000 0.870 284 N CB 1.153 39.372 38.487 -0.446 0.000 1.444 284 N HN -0.403 nan 8.380 nan 0.000 0.519 285 Q N -0.063 119.317 119.800 -0.701 0.000 2.045 285 Q HA -0.161 4.178 4.340 -0.000 0.000 0.206 285 Q C 1.154 177.217 176.000 0.106 0.000 0.991 285 Q CA 2.177 57.917 55.803 -0.105 0.000 0.851 285 Q CB -0.709 28.071 28.738 0.069 0.000 0.911 285 Q HN 0.766 nan 8.270 nan 0.000 0.418 286 H N -0.899 118.120 119.070 -0.084 0.000 2.390 286 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 286 H C 1.163 176.463 175.328 -0.047 0.000 1.106 286 H CA 0.923 56.943 56.048 -0.048 0.000 1.297 286 H CB 0.229 29.955 29.762 -0.060 0.000 1.375 286 H HN 0.371 nan 8.280 nan 0.000 0.509 287 D N 0.007 120.434 120.400 0.045 0.000 2.194 287 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 287 D C 1.775 178.091 176.300 0.026 0.000 0.964 287 D CA 0.362 54.359 54.000 -0.004 0.000 0.846 287 D CB -0.344 40.419 40.800 -0.061 0.000 0.962 287 D HN 0.242 nan 8.370 nan 0.000 0.490 288 F N 1.569 121.475 119.950 -0.073 0.000 2.186 288 F HA -0.133 4.393 4.527 -0.000 0.000 0.299 288 F C 2.170 177.961 175.800 -0.014 0.000 1.090 288 F CA 1.381 59.380 58.000 -0.001 0.000 1.307 288 F CB 0.018 39.089 39.000 0.119 0.000 1.019 288 F HN -0.093 nan 8.300 nan 0.000 0.489 289 Q N -0.293 119.557 119.800 0.082 0.000 2.123 289 Q HA -0.177 4.163 4.340 -0.000 0.000 0.199 289 Q C 1.765 177.701 176.000 -0.106 0.000 0.966 289 Q CA 1.482 57.273 55.803 -0.020 0.000 0.845 289 Q CB -0.253 28.506 28.738 0.036 0.000 0.907 289 Q HN 0.346 nan 8.270 nan 0.000 0.439 290 D N 0.623 120.972 120.400 -0.086 0.000 2.117 290 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 290 D C 1.735 177.953 176.300 -0.138 0.000 0.987 290 D CA 0.902 54.843 54.000 -0.099 0.000 0.829 290 D CB 0.019 40.776 40.800 -0.071 0.000 0.961 290 D HN 0.159 nan 8.370 nan 0.000 0.460 291 I N 0.952 121.417 120.570 -0.176 0.000 2.546 291 I HA -0.106 4.064 4.170 -0.000 0.000 0.255 291 I C 2.341 178.284 176.117 -0.290 0.000 1.163 291 I CA 0.403 61.575 61.300 -0.213 0.000 1.457 291 I CB -1.110 36.761 38.000 -0.215 0.000 1.092 291 I HN -0.137 nan 8.210 nan 0.000 0.434 292 A N 0.944 123.536 122.820 -0.380 0.000 1.930 292 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 292 A C 2.530 179.987 177.584 -0.212 0.000 1.175 292 A CA 2.067 53.891 52.037 -0.356 0.000 0.627 292 A CB -0.726 18.063 19.000 -0.353 0.000 0.815 292 A HN 0.528 nan 8.150 nan 0.000 0.443 293 S N -0.574 115.014 115.700 -0.187 0.000 2.423 293 S HA -0.081 4.388 4.470 -0.000 0.000 0.231 293 S C 1.711 176.187 174.600 -0.207 0.000 1.014 293 S CA 1.339 59.426 58.200 -0.189 0.000 0.965 293 S CB -0.637 62.480 63.200 -0.139 0.000 0.785 293 S HN 0.218 nan 8.310 nan 0.000 0.495 294 V N 1.447 121.256 119.914 -0.176 0.000 2.379 294 V HA -0.072 4.048 4.120 -0.000 0.000 0.245 294 V C 2.660 178.656 176.094 -0.162 0.000 1.044 294 V CA 1.385 63.594 62.300 -0.151 0.000 1.036 294 V CB -0.622 31.128 31.823 -0.122 0.000 0.664 294 V HN 0.454 nan 8.190 nan 0.000 0.453 295 V N 0.512 120.323 119.914 -0.171 0.000 2.332 295 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 295 V C 2.739 178.732 176.094 -0.168 0.000 1.055 295 V CA 2.043 64.259 62.300 -0.141 0.000 1.038 295 V CB -1.112 30.639 31.823 -0.120 0.000 0.651 295 V HN 0.573 nan 8.190 nan 0.000 0.450 296 A N -0.395 122.229 122.820 -0.327 0.000 1.948 296 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 296 A C 2.183 179.585 177.584 -0.303 0.000 1.177 296 A CA 1.976 53.643 52.037 -0.617 0.000 0.636 296 A CB -0.546 17.806 19.000 -1.079 0.000 0.815 296 A HN 0.536 nan 8.150 nan 0.000 0.449 297 L N -0.207 120.882 121.223 -0.224 0.000 2.291 297 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 297 L C 2.805 179.606 176.870 -0.116 0.000 1.120 297 L CA 1.558 56.308 54.840 -0.150 0.000 0.799 297 L CB -0.606 41.376 42.059 -0.128 0.000 0.925 297 L HN 0.684 nan 8.230 nan 0.000 0.446 298 T N -3.910 110.574 114.554 -0.117 0.000 3.055 298 T HA -0.084 4.265 4.350 -0.000 0.000 0.265 298 T C 1.003 175.648 174.700 -0.091 0.000 1.111 298 T CA 0.015 62.053 62.100 -0.103 0.000 1.118 298 T CB -0.135 68.667 68.868 -0.111 0.000 0.909 298 T HN 0.231 nan 8.240 nan 0.000 0.501 299 K N 0.968 121.322 120.400 -0.077 0.000 3.077 299 K HA -0.153 4.166 4.320 -0.000 0.000 0.264 299 K C 0.046 176.624 176.600 -0.037 0.000 1.008 299 K CA 0.789 57.053 56.287 -0.038 0.000 0.740 299 K CB -2.109 30.369 32.500 -0.037 0.000 1.273 299 K HN 0.602 nan 8.250 nan 0.000 0.477 300 T N -1.484 113.033 114.554 -0.061 0.000 2.647 300 T HA 0.515 4.864 4.350 -0.000 0.000 0.295 300 T C -1.137 173.519 174.700 -0.073 0.000 1.126 300 T CA -0.826 61.203 62.100 -0.117 0.000 1.040 300 T CB 0.694 69.390 68.868 -0.287 0.000 1.472 300 T HN 0.221 nan 8.240 nan 0.000 0.500 301 Y N 0.545 120.871 120.300 0.043 0.000 2.260 301 Y HA 0.803 5.353 4.550 -0.000 0.000 0.339 301 Y C -0.107 175.788 175.900 -0.008 0.000 1.317 301 Y CA -0.902 57.184 58.100 -0.024 0.000 1.514 301 Y CB -0.009 38.465 38.460 0.023 0.000 1.382 301 Y HN 0.795 nan 8.280 nan 0.000 0.581 302 A N 0.429 123.402 122.820 0.255 0.000 2.612 302 A HA 0.716 5.036 4.320 -0.000 0.000 0.293 302 A C -0.753 176.971 177.584 0.234 0.000 1.075 302 A CA -0.321 51.859 52.037 0.239 0.000 0.680 302 A CB 0.945 20.013 19.000 0.113 0.000 1.279 302 A HN 1.297 nan 8.150 nan 0.000 0.411 303 T N -1.384 113.306 114.554 0.227 0.000 2.916 303 T HA 0.916 5.266 4.350 -0.000 0.000 0.292 303 T C -0.314 174.511 174.700 0.208 0.000 1.055 303 T CA -0.118 62.072 62.100 0.150 0.000 1.009 303 T CB 1.810 70.692 68.868 0.024 0.000 1.118 303 T HN 2.263 nan 8.240 nan 0.000 0.497 304 A N 1.526 124.458 122.820 0.186 0.000 2.414 304 A HA 0.865 5.184 4.320 -0.000 0.000 0.306 304 A C -0.605 177.029 177.584 0.083 0.000 1.054 304 A CA -0.920 51.260 52.037 0.238 0.000 0.724 304 A CB 1.401 20.697 19.000 0.492 0.000 1.267 304 A HN 1.138 nan 8.150 nan 0.000 0.418 305 E N 0.994 121.235 120.200 0.069 0.000 2.433 305 E HA 0.610 4.959 4.350 -0.000 0.000 0.278 305 E C -3.125 173.483 176.600 0.015 0.000 0.976 305 E CA -2.272 54.137 56.400 0.015 0.000 0.793 305 E CB 1.598 31.296 29.700 -0.004 0.000 1.311 305 E HN 0.254 nan 8.360 nan 0.000 0.460 306 P HA 0.029 nan 4.420 nan 0.000 0.268 306 P C -1.013 176.269 177.300 -0.030 0.000 1.204 306 P CA -0.103 62.974 63.100 -0.037 0.000 0.768 306 P CB 0.087 31.741 31.700 -0.077 0.000 0.842 307 F N 4.650 124.518 119.950 -0.136 0.000 2.456 307 F HA 0.292 4.818 4.527 -0.000 0.000 0.358 307 F C -0.353 175.341 175.800 -0.176 0.000 1.095 307 F CA -0.362 57.535 58.000 -0.172 0.000 1.216 307 F CB 0.175 39.054 39.000 -0.202 0.000 1.125 307 F HN 0.119 nan 8.300 nan 0.000 0.549 308 I N 5.878 125.864 120.570 -0.974 0.000 2.339 308 I HA 0.110 4.279 4.170 -0.000 0.000 0.290 308 I C -0.138 175.393 176.117 -0.976 0.000 0.994 308 I CA -0.639 60.170 61.300 -0.819 0.000 1.191 308 I CB 1.029 38.639 38.000 -0.650 0.000 1.343 308 I HN 0.502 nan 8.210 nan 0.000 0.458 309 D N 6.516 126.566 120.400 -0.584 0.000 2.455 309 D HA 0.275 4.915 4.640 -0.000 0.000 0.234 309 D C -0.009 176.150 176.300 -0.235 0.000 1.224 309 D CA 0.045 53.849 54.000 -0.326 0.000 0.999 309 D CB 0.582 41.319 40.800 -0.106 0.000 1.072 309 D HN 0.595 nan 8.370 nan 0.000 0.514 310 A N 3.735 126.418 122.820 -0.229 0.000 2.327 310 A HA 0.197 4.517 4.320 -0.000 0.000 0.283 310 A C 1.333 178.882 177.584 -0.058 0.000 1.127 310 A CA -0.534 51.410 52.037 -0.154 0.000 0.810 310 A CB 0.996 19.918 19.000 -0.129 0.000 1.066 310 A HN 0.531 nan 8.150 nan 0.000 0.492 311 K N 0.047 120.393 120.400 -0.090 0.000 2.228 311 K HA 0.070 4.390 4.320 -0.000 0.000 0.202 311 K C -0.539 176.173 176.600 0.187 0.000 1.051 311 K CA 1.375 57.693 56.287 0.051 0.000 0.960 311 K CB -0.059 32.501 32.500 0.100 0.000 0.743 311 K HN 0.818 nan 8.250 nan 0.000 0.458 312 Y N -1.971 118.417 120.300 0.147 0.000 2.932 312 Y HA 0.219 4.769 4.550 -0.000 0.000 0.384 312 Y C -2.316 173.670 175.900 0.144 0.000 1.193 312 Y CA -2.270 55.906 58.100 0.126 0.000 1.161 312 Y CB 0.292 38.819 38.460 0.111 0.000 1.500 312 Y HN -0.007 nan 8.280 nan 0.000 0.463 313 D N 0.134 120.766 120.400 0.386 0.000 2.433 313 D HA 0.707 5.346 4.640 -0.000 0.000 0.236 313 D C -1.391 175.125 176.300 0.361 0.000 1.026 313 D CA -0.820 53.350 54.000 0.284 0.000 0.884 313 D CB 2.672 43.574 40.800 0.170 0.000 1.384 313 D HN 0.575 nan 8.370 nan 0.000 0.477 314 V N 0.193 120.278 119.914 0.286 0.000 2.864 314 V HA 0.653 4.772 4.120 -0.000 0.000 0.314 314 V C -0.387 175.782 176.094 0.125 0.000 1.073 314 V CA -1.012 61.412 62.300 0.207 0.000 0.956 314 V CB 1.824 33.755 31.823 0.179 0.000 1.023 314 V HN 0.650 nan 8.190 nan 0.000 0.435 315 R N 1.478 122.039 120.500 0.102 0.000 2.514 315 R HA 0.700 5.039 4.340 -0.000 0.000 0.296 315 R C -2.068 174.280 176.300 0.080 0.000 1.012 315 R CA -0.375 55.788 56.100 0.106 0.000 0.897 315 R CB 2.118 32.503 30.300 0.142 0.000 1.184 315 R HN 0.571 nan 8.270 nan 0.000 0.440 316 V N 5.706 125.660 119.914 0.067 0.000 2.347 316 V HA 0.235 4.354 4.120 -0.000 0.000 0.280 316 V C 0.000 176.176 176.094 0.136 0.000 1.021 316 V CA -0.576 61.769 62.300 0.074 0.000 0.847 316 V CB 1.295 33.160 31.823 0.070 0.000 0.990 316 V HN 0.750 nan 8.190 nan 0.000 0.444 317 Q N 4.085 123.965 119.800 0.133 0.000 2.215 317 Q HA 0.733 5.072 4.340 -0.000 0.000 0.256 317 Q C -0.809 175.209 176.000 0.030 0.000 0.972 317 Q CA -1.039 54.825 55.803 0.102 0.000 0.889 317 Q CB 2.527 31.337 28.738 0.120 0.000 1.281 317 Q HN 0.599 nan 8.270 nan 0.000 0.456 318 K N 2.573 122.942 120.400 -0.052 0.000 2.601 318 K HA 0.424 4.744 4.320 -0.000 0.000 0.249 318 K C -1.772 174.730 176.600 -0.163 0.000 0.966 318 K CA -0.446 55.691 56.287 -0.250 0.000 0.827 318 K CB 1.288 33.579 32.500 -0.349 0.000 1.178 318 K HN 0.784 nan 8.250 nan 0.000 0.437 319 I N 5.255 125.729 120.570 -0.159 0.000 2.390 319 I HA 0.294 4.464 4.170 -0.000 0.000 0.283 319 I C 0.937 176.995 176.117 -0.098 0.000 1.016 319 I CA -0.197 61.054 61.300 -0.082 0.000 1.151 319 I CB 1.169 39.150 38.000 -0.031 0.000 1.293 319 I HN 1.098 nan 8.210 nan 0.000 0.458 320 G N 5.948 114.700 108.800 -0.080 0.000 2.620 320 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.315 320 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.315 320 G C 0.617 175.457 174.900 -0.100 0.000 1.179 320 G CA 0.127 45.192 45.100 -0.057 0.000 0.971 320 G HN 0.521 nan 8.290 nan 0.000 0.544 321 Q N 1.281 121.045 119.800 -0.061 0.000 2.194 321 Q HA 0.215 4.555 4.340 -0.000 0.000 0.214 321 Q C 0.640 176.657 176.000 0.028 0.000 0.838 321 Q CA -0.122 55.677 55.803 -0.007 0.000 0.972 321 Q CB 0.335 29.119 28.738 0.077 0.000 1.131 321 Q HN 0.592 nan 8.270 nan 0.000 0.498 322 N N 0.426 119.082 118.700 -0.073 0.000 2.426 322 N HA 0.153 4.892 4.740 -0.000 0.000 0.275 322 N C -1.345 174.122 175.510 -0.072 0.000 1.019 322 N CA -0.007 53.054 53.050 0.019 0.000 0.941 322 N CB 0.642 39.130 38.487 0.002 0.000 1.123 322 N HN -0.164 nan 8.380 nan 0.000 0.486 323 Y N 1.824 122.125 120.300 0.002 0.000 2.487 323 Y HA 0.514 5.064 4.550 -0.000 0.000 0.337 323 Y C 0.231 176.121 175.900 -0.017 0.000 1.076 323 Y CA -0.626 57.480 58.100 0.011 0.000 1.115 323 Y CB 1.661 40.131 38.460 0.017 0.000 1.235 323 Y HN 0.258 nan 8.280 nan 0.000 0.468 324 K N 0.964 121.448 120.400 0.139 0.000 2.551 324 K HA 0.864 5.184 4.320 -0.000 0.000 0.269 324 K C -1.739 174.846 176.600 -0.024 0.000 0.949 324 K CA -1.117 55.167 56.287 -0.005 0.000 0.849 324 K CB 2.827 35.308 32.500 -0.030 0.000 1.411 324 K HN 0.692 nan 8.250 nan 0.000 0.432 325 A N 2.104 124.819 122.820 -0.175 0.000 2.381 325 A HA 0.695 5.015 4.320 -0.000 0.000 0.299 325 A C -1.919 175.502 177.584 -0.270 0.000 1.049 325 A CA -0.511 51.458 52.037 -0.112 0.000 0.715 325 A CB 0.597 19.616 19.000 0.031 0.000 1.222 325 A HN 0.578 nan 8.150 nan 0.000 0.428 326 Y N 1.313 121.632 120.300 0.032 0.000 2.485 326 Y HA 0.686 5.235 4.550 -0.000 0.000 0.345 326 Y C 0.387 176.295 175.900 0.012 0.000 0.998 326 Y CA -0.730 57.386 58.100 0.026 0.000 1.059 326 Y CB 2.262 40.743 38.460 0.036 0.000 1.234 326 Y HN 0.807 nan 8.280 nan 0.000 0.461 327 M N 3.229 122.919 119.600 0.150 0.000 2.456 327 M HA 0.723 5.203 4.480 -0.000 0.000 0.324 327 M C -1.531 174.821 176.300 0.086 0.000 1.124 327 M CA -0.712 54.619 55.300 0.052 0.000 0.959 327 M CB 2.758 35.221 32.600 -0.227 0.000 1.692 327 M HN 0.759 nan 8.290 nan 0.000 0.444 328 R N 2.112 122.694 120.500 0.137 0.000 2.628 328 R HA 0.665 5.005 4.340 -0.000 0.000 0.288 328 R C -1.580 174.816 176.300 0.160 0.000 0.980 328 R CA -0.194 55.977 56.100 0.119 0.000 0.891 328 R CB 2.253 32.613 30.300 0.100 0.000 1.188 328 R HN 0.996 nan 8.270 nan 0.000 0.450 329 T N 0.655 115.284 114.554 0.124 0.000 2.900 329 T HA 0.340 4.690 4.350 -0.000 0.000 0.295 329 T C -0.753 174.004 174.700 0.095 0.000 1.044 329 T CA -0.539 61.646 62.100 0.141 0.000 0.995 329 T CB 1.769 70.728 68.868 0.153 0.000 1.072 329 T HN 0.465 nan 8.240 nan 0.000 0.473 330 S N 1.159 116.916 115.700 0.095 0.000 2.601 330 S HA 0.524 4.993 4.470 -0.000 0.000 0.271 330 S C 0.886 175.523 174.600 0.063 0.000 1.305 330 S CA -0.036 58.205 58.200 0.068 0.000 1.022 330 S CB 0.623 63.865 63.200 0.070 0.000 0.940 330 S HN 1.437 nan 8.310 nan 0.000 0.525 331 V N 0.768 120.709 119.914 0.045 0.000 3.329 331 V HA 0.390 4.510 4.120 -0.000 0.000 0.317 331 V C 0.471 176.584 176.094 0.033 0.000 1.495 331 V CA 0.335 62.659 62.300 0.041 0.000 1.105 331 V CB 0.018 31.861 31.823 0.034 0.000 0.985 331 V HN 0.787 nan 8.190 nan 0.000 0.475 332 S N -0.359 115.358 115.700 0.029 0.000 2.650 332 S HA 0.552 5.022 4.470 -0.000 0.000 0.240 332 S C 1.465 176.082 174.600 0.028 0.000 1.007 332 S CA 0.558 58.771 58.200 0.021 0.000 0.984 332 S CB 0.407 63.612 63.200 0.007 0.000 0.910 332 S HN 1.991 nan 8.310 nan 0.000 0.509 333 G N 1.704 110.532 108.800 0.045 0.000 2.160 333 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 333 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 333 G C -0.296 174.649 174.900 0.075 0.000 1.022 333 G CA -0.019 45.119 45.100 0.063 0.000 0.741 333 G HN 0.579 nan 8.290 nan 0.000 0.508 334 N N 0.109 118.842 118.700 0.056 0.000 2.342 334 N HA 0.383 5.123 4.740 -0.000 0.000 0.293 334 N C 1.508 177.065 175.510 0.079 0.000 1.026 334 N CA -0.587 52.474 53.050 0.019 0.000 0.857 334 N CB 0.731 39.158 38.487 -0.100 0.000 1.256 334 N HN 0.307 nan 8.380 nan 0.000 0.484 335 W N 2.844 124.211 121.300 0.112 0.000 2.425 335 W HA 0.095 4.755 4.660 -0.001 0.000 0.277 335 W C -0.351 176.255 176.519 0.146 0.000 1.231 335 W CA 0.040 57.493 57.345 0.180 0.000 1.248 335 W CB -0.261 29.385 29.460 0.309 0.000 1.117 335 W HN 0.246 nan 8.180 nan 0.000 0.568 336 K N 2.753 122.810 120.400 -0.572 0.000 2.183 336 K HA 0.073 4.393 4.320 -0.000 0.000 0.272 336 K C 1.224 177.705 176.600 -0.199 0.000 1.113 336 K CA 0.330 56.307 56.287 -0.516 0.000 0.949 336 K CB 0.532 32.544 32.500 -0.815 0.000 1.365 336 K HN -0.011 nan 8.250 nan 0.000 0.420 337 T N -0.855 113.676 114.554 -0.039 0.000 3.427 337 T HA -0.066 4.284 4.350 -0.000 0.000 0.256 337 T C 0.769 175.462 174.700 -0.011 0.000 1.172 337 T CA 0.413 62.515 62.100 0.004 0.000 1.018 337 T CB -0.382 68.526 68.868 0.067 0.000 0.981 337 T HN 0.441 nan 8.240 nan 0.000 0.555 338 N N -0.382 118.289 118.700 -0.048 0.000 2.200 338 N HA 0.070 4.809 4.740 -0.000 0.000 0.224 338 N C -0.764 174.711 175.510 -0.057 0.000 1.179 338 N CA -0.483 52.547 53.050 -0.034 0.000 0.877 338 N CB 0.431 38.907 38.487 -0.018 0.000 1.072 338 N HN 0.232 nan 8.380 nan 0.000 0.519 339 T N 0.302 114.803 114.554 -0.088 0.000 2.892 339 T HA 0.714 5.064 4.350 -0.000 0.000 0.311 339 T C 0.191 174.848 174.700 -0.071 0.000 1.033 339 T CA -0.077 61.966 62.100 -0.095 0.000 0.991 339 T CB 1.073 69.843 68.868 -0.164 0.000 0.981 339 T HN 0.563 nan 8.240 nan 0.000 0.457 340 G N 2.314 111.088 108.800 -0.044 0.000 2.592 340 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.684 340 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.684 340 G C -0.392 174.498 174.900 -0.016 0.000 1.291 340 G CA -1.138 43.946 45.100 -0.027 0.000 0.891 340 G HN 0.730 nan 8.290 nan 0.000 0.544 341 S N -0.070 115.625 115.700 -0.007 0.000 2.549 341 S HA 0.586 5.056 4.470 -0.000 0.000 0.286 341 S C 0.745 175.349 174.600 0.005 0.000 1.314 341 S CA 0.961 59.160 58.200 -0.001 0.000 1.062 341 S CB 1.005 64.207 63.200 0.003 0.000 0.865 341 S HN 2.064 nan 8.310 nan 0.000 0.498 342 A N 3.268 126.092 122.820 0.006 0.000 2.602 342 A HA 0.789 5.109 4.320 -0.000 0.000 0.290 342 A C -1.132 176.461 177.584 0.015 0.000 1.114 342 A CA -0.930 51.117 52.037 0.017 0.000 0.683 342 A CB 1.201 20.212 19.000 0.018 0.000 1.281 342 A HN 0.683 nan 8.150 nan 0.000 0.416 343 M N 1.471 121.087 119.600 0.027 0.000 2.311 343 M HA 0.503 4.982 4.480 -0.000 0.000 0.325 343 M C -1.240 175.077 176.300 0.028 0.000 1.061 343 M CA -0.195 55.118 55.300 0.022 0.000 0.957 343 M CB 1.371 33.987 32.600 0.026 0.000 1.646 343 M HN 0.547 nan 8.290 nan 0.000 0.434 344 L N 2.040 123.275 121.223 0.020 0.000 2.331 344 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 344 L C -0.245 176.670 176.870 0.075 0.000 1.022 344 L CA -0.285 54.579 54.840 0.040 0.000 0.812 344 L CB 1.811 43.861 42.059 -0.016 0.000 1.257 344 L HN 0.744 nan 8.230 nan 0.000 0.435 345 E N 2.624 122.899 120.200 0.126 0.000 2.287 345 E HA 0.148 4.498 4.350 -0.000 0.000 0.274 345 E C -1.408 175.286 176.600 0.157 0.000 0.896 345 E CA -0.582 55.883 56.400 0.108 0.000 0.788 345 E CB 2.019 31.728 29.700 0.016 0.000 1.244 345 E HN 0.539 nan 8.360 nan 0.000 0.408 346 Q N 4.991 124.883 119.800 0.154 0.000 2.352 346 Q HA 0.385 4.725 4.340 -0.000 0.000 0.260 346 Q C -0.335 175.609 176.000 -0.094 0.000 0.976 346 Q CA -0.171 55.572 55.803 -0.101 0.000 0.881 346 Q CB 0.695 29.330 28.738 -0.172 0.000 1.235 346 Q HN 0.599 nan 8.270 nan 0.000 0.419 347 I N -0.822 119.666 120.570 -0.136 0.000 3.206 347 I HA 0.822 4.992 4.170 -0.000 0.000 0.313 347 I C -0.854 175.225 176.117 -0.063 0.000 1.103 347 I CA -1.559 59.697 61.300 -0.073 0.000 0.985 347 I CB 1.712 39.688 38.000 -0.040 0.000 1.240 347 I HN 0.657 nan 8.210 nan 0.000 0.464 348 A N 3.511 126.302 122.820 -0.049 0.000 2.388 348 A HA 0.501 4.821 4.320 -0.000 0.000 0.257 348 A C 0.181 177.741 177.584 -0.040 0.000 1.095 348 A CA -0.416 51.586 52.037 -0.059 0.000 0.791 348 A CB 0.286 19.238 19.000 -0.080 0.000 1.029 348 A HN 0.668 nan 8.150 nan 0.000 0.489 349 M N 2.170 121.745 119.600 -0.041 0.000 2.238 349 M HA 0.224 4.704 4.480 -0.000 0.000 0.347 349 M C 0.797 176.997 176.300 -0.166 0.000 1.173 349 M CA 0.477 55.763 55.300 -0.022 0.000 1.147 349 M CB 0.717 33.294 32.600 -0.039 0.000 1.547 349 M HN 0.944 nan 8.290 nan 0.000 0.455 350 S N 1.127 116.654 115.700 -0.289 0.000 2.715 350 S HA 0.475 4.945 4.470 -0.000 0.000 0.307 350 S C 0.300 174.713 174.600 -0.312 0.000 1.119 350 S CA -0.877 57.088 58.200 -0.391 0.000 0.937 350 S CB 1.661 64.451 63.200 -0.682 0.000 1.150 350 S HN 0.627 nan 8.310 nan 0.000 0.521 351 D N 0.098 120.333 120.400 -0.274 0.000 2.277 351 D HA -0.013 4.626 4.640 -0.000 0.000 0.208 351 D C 1.832 177.993 176.300 -0.233 0.000 0.962 351 D CA 0.526 54.400 54.000 -0.211 0.000 0.865 351 D CB -0.100 40.606 40.800 -0.157 0.000 0.939 351 D HN 0.590 nan 8.370 nan 0.000 0.510 352 R N 0.053 120.342 120.500 -0.351 0.000 2.073 352 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 352 R C 1.974 177.842 176.300 -0.721 0.000 1.134 352 R CA 1.192 57.019 56.100 -0.457 0.000 0.952 352 R CB -0.142 29.848 30.300 -0.517 0.000 0.850 352 R HN 0.095 nan 8.270 nan 0.000 0.433 353 Y N 0.901 120.744 120.300 -0.761 0.000 2.220 353 Y HA -0.085 4.465 4.550 -0.000 0.000 0.291 353 Y C 2.271 178.036 175.900 -0.225 0.000 1.129 353 Y CA 0.969 58.659 58.100 -0.685 0.000 1.161 353 Y CB -0.743 37.500 38.460 -0.361 0.000 0.997 353 Y HN 0.095 nan 8.280 nan 0.000 0.522 354 K N 0.172 120.568 120.400 -0.006 0.000 2.063 354 K HA -0.214 4.105 4.320 -0.000 0.000 0.208 354 K C 2.101 178.785 176.600 0.140 0.000 1.048 354 K CA 1.272 57.581 56.287 0.037 0.000 0.928 354 K CB -0.443 31.944 32.500 -0.188 0.000 0.713 354 K HN 0.187 nan 8.250 nan 0.000 0.442 355 L N 0.374 121.641 121.223 0.073 0.000 2.046 355 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 355 L C 1.745 178.854 176.870 0.398 0.000 1.077 355 L CA 1.659 56.610 54.840 0.185 0.000 0.747 355 L CB -0.583 41.568 42.059 0.154 0.000 0.896 355 L HN 0.304 nan 8.230 nan 0.000 0.432 356 W N -0.789 120.643 121.300 0.221 0.000 2.311 356 W HA -0.184 4.476 4.660 -0.000 0.000 0.326 356 W C 2.812 179.473 176.519 0.235 0.000 1.239 356 W CA 1.532 59.016 57.345 0.231 0.000 1.258 356 W CB -1.581 27.936 29.460 0.095 0.000 1.165 356 W HN 0.079 nan 8.180 nan 0.000 0.466 357 V N 0.709 120.901 119.914 0.463 0.000 2.626 357 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 357 V C 1.841 178.095 176.094 0.266 0.000 1.067 357 V CA 2.268 64.760 62.300 0.320 0.000 1.081 357 V CB -0.503 31.484 31.823 0.274 0.000 0.686 357 V HN -0.034 nan 8.190 nan 0.000 0.468 358 D N 0.127 120.706 120.400 0.300 0.000 2.097 358 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 358 D C 2.344 178.746 176.300 0.170 0.000 0.984 358 D CA 2.089 56.230 54.000 0.235 0.000 0.826 358 D CB -0.386 40.553 40.800 0.232 0.000 0.973 358 D HN 0.683 nan 8.370 nan 0.000 0.460 359 T N -0.993 113.675 114.554 0.191 0.000 2.674 359 T HA -0.164 4.186 4.350 -0.000 0.000 0.265 359 T C 2.436 177.177 174.700 0.069 0.000 1.039 359 T CA 1.256 63.421 62.100 0.107 0.000 1.150 359 T CB -1.023 67.905 68.868 0.100 0.000 0.864 359 T HN 0.118 nan 8.240 nan 0.000 0.427 360 C N 2.517 121.903 119.300 0.143 0.000 2.419 360 C HA 0.023 4.482 4.460 -0.000 0.000 0.281 360 C C 3.386 178.431 174.990 0.092 0.000 1.336 360 C CA 0.915 59.995 59.018 0.103 0.000 1.770 360 C CB -1.556 26.294 27.740 0.184 0.000 1.929 360 C HN 0.834 nan 8.230 nan 0.000 0.509 361 S N 0.735 116.501 115.700 0.110 0.000 2.507 361 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 361 S C 1.250 175.895 174.600 0.074 0.000 0.988 361 S CA 1.167 59.424 58.200 0.095 0.000 0.944 361 S CB -0.581 62.666 63.200 0.078 0.000 0.762 361 S HN 0.751 nan 8.310 nan 0.000 0.526 362 E N 0.899 121.126 120.200 0.045 0.000 2.474 362 E HA 0.252 4.602 4.350 -0.000 0.000 0.194 362 E C 0.728 177.326 176.600 -0.004 0.000 1.041 362 E CA -0.179 56.237 56.400 0.026 0.000 0.874 362 E CB 0.084 29.788 29.700 0.008 0.000 0.914 362 E HN 0.829 nan 8.360 nan 0.000 0.498 363 I N -1.922 118.616 120.570 -0.054 0.000 2.882 363 I HA 0.035 4.205 4.170 -0.000 0.000 0.286 363 I C -0.331 175.770 176.117 -0.026 0.000 1.139 363 I CA -0.685 60.485 61.300 -0.217 0.000 1.379 363 I CB 0.153 37.842 38.000 -0.517 0.000 1.410 363 I HN -0.030 nan 8.210 nan 0.000 0.594 364 F N 3.720 123.756 119.950 0.143 0.000 3.067 364 F HA -0.143 4.384 4.527 -0.000 0.000 0.279 364 F C 1.491 177.452 175.800 0.268 0.000 0.945 364 F CA 1.065 59.218 58.000 0.254 0.000 0.948 364 F CB -2.244 36.929 39.000 0.288 0.000 0.898 364 F HN 1.069 nan 8.300 nan 0.000 0.746 365 G N -1.582 107.389 108.800 0.284 0.000 2.179 365 G HA2 0.280 4.240 3.960 -0.000 0.000 0.260 365 G HA3 0.280 4.240 3.960 -0.000 0.000 0.260 365 G C 0.968 175.958 174.900 0.150 0.000 0.977 365 G CA 0.778 45.986 45.100 0.180 0.000 0.641 365 G HN 2.447 nan 8.290 nan 0.000 0.533 366 G N -1.228 107.671 108.800 0.166 0.000 3.226 366 G HA2 0.304 4.264 3.960 -0.000 0.000 0.685 366 G HA3 0.304 4.264 3.960 -0.000 0.000 0.685 366 G C -0.576 174.409 174.900 0.143 0.000 1.207 366 G CA -0.309 44.867 45.100 0.127 0.000 0.877 366 G HN 1.192 nan 8.290 nan 0.000 0.585 367 L N 2.922 124.217 121.223 0.120 0.000 2.280 367 L HA 0.393 4.733 4.340 -0.000 0.000 0.287 367 L C 0.803 177.703 176.870 0.050 0.000 1.023 367 L CA -1.065 53.831 54.840 0.094 0.000 0.819 367 L CB 1.360 43.483 42.059 0.106 0.000 1.212 367 L HN 0.575 nan 8.230 nan 0.000 0.420 368 D N 3.003 123.425 120.400 0.038 0.000 2.117 368 D HA 0.051 4.691 4.640 -0.000 0.000 0.198 368 D C 0.573 176.871 176.300 -0.003 0.000 0.982 368 D CA 1.597 55.611 54.000 0.023 0.000 0.828 368 D CB 0.628 41.451 40.800 0.038 0.000 0.967 368 D HN 0.355 nan 8.370 nan 0.000 0.464 369 I N 0.857 121.420 120.570 -0.011 0.000 2.436 369 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 369 I C -0.177 175.926 176.117 -0.024 0.000 1.010 369 I CA -0.591 60.697 61.300 -0.021 0.000 1.098 369 I CB 2.123 40.109 38.000 -0.023 0.000 1.266 369 I HN 0.119 nan 8.210 nan 0.000 0.434 370 C N 3.879 123.179 119.300 0.001 0.000 3.306 370 C HA 0.997 5.457 4.460 -0.000 0.000 0.335 370 C C -1.119 173.914 174.990 0.072 0.000 1.382 370 C CA -0.533 58.508 59.018 0.039 0.000 1.254 370 C CB 1.190 28.975 27.740 0.076 0.000 1.555 370 C HN 1.049 nan 8.230 nan 0.000 0.463 371 A N 0.389 123.280 122.820 0.118 0.000 2.604 371 A HA 0.807 5.127 4.320 -0.000 0.000 0.295 371 A C -1.631 176.047 177.584 0.157 0.000 1.067 371 A CA -0.410 51.707 52.037 0.132 0.000 0.683 371 A CB 1.253 20.327 19.000 0.123 0.000 1.281 371 A HN 1.883 nan 8.150 nan 0.000 0.407 372 V N 1.701 121.708 119.914 0.154 0.000 2.417 372 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 372 V C -0.165 175.980 176.094 0.086 0.000 1.024 372 V CA -0.369 62.002 62.300 0.118 0.000 0.861 372 V CB 1.478 33.376 31.823 0.124 0.000 0.985 372 V HN 0.920 nan 8.190 nan 0.000 0.436 373 E N 2.922 123.155 120.200 0.056 0.000 2.191 373 E HA 0.786 5.135 4.350 -0.000 0.000 0.278 373 E C -0.398 176.193 176.600 -0.016 0.000 0.972 373 E CA -0.444 55.991 56.400 0.057 0.000 0.804 373 E CB 2.129 31.885 29.700 0.093 0.000 1.110 373 E HN 0.837 nan 8.360 nan 0.000 0.394 374 A N 3.133 125.962 122.820 0.014 0.000 2.539 374 A HA 0.627 4.947 4.320 -0.000 0.000 0.296 374 A C -1.343 176.292 177.584 0.085 0.000 1.073 374 A CA -0.728 51.295 52.037 -0.023 0.000 0.700 374 A CB 1.027 19.948 19.000 -0.130 0.000 1.296 374 A HN 0.523 nan 8.150 nan 0.000 0.405 375 L N 1.265 122.538 121.223 0.083 0.000 2.317 375 L HA 0.462 4.802 4.340 -0.000 0.000 0.281 375 L C -0.428 176.508 176.870 0.110 0.000 1.024 375 L CA -0.728 54.157 54.840 0.074 0.000 0.810 375 L CB 1.657 43.709 42.059 -0.012 0.000 1.240 375 L HN 0.898 nan 8.230 nan 0.000 0.427 376 H N 1.742 120.722 119.070 -0.150 0.000 2.661 376 H HA 0.425 4.981 4.556 -0.000 0.000 0.290 376 H C 0.330 175.506 175.328 -0.253 0.000 1.082 376 H CA -0.335 55.558 56.048 -0.258 0.000 1.234 376 H CB 1.064 30.366 29.762 -0.766 0.000 1.387 376 H HN 0.713 nan 8.280 nan 0.000 0.476 377 G N 3.099 111.698 108.800 -0.335 0.000 2.664 377 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.242 377 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.242 377 G C 0.501 175.222 174.900 -0.298 0.000 1.225 377 G CA -0.619 44.324 45.100 -0.262 0.000 0.849 377 G HN 0.757 nan 8.290 nan 0.000 0.581 378 K N -0.261 120.045 120.400 -0.156 0.000 2.439 378 K HA -0.060 4.260 4.320 -0.000 0.000 0.197 378 K C 1.479 178.039 176.600 -0.067 0.000 1.041 378 K CA 1.113 57.353 56.287 -0.078 0.000 0.970 378 K CB 0.219 32.700 32.500 -0.031 0.000 0.773 378 K HN 0.654 nan 8.250 nan 0.000 0.479 379 D N -0.926 119.418 120.400 -0.093 0.000 2.340 379 D HA 0.009 4.648 4.640 -0.000 0.000 0.220 379 D C 1.114 177.365 176.300 -0.081 0.000 1.039 379 D CA 0.757 54.722 54.000 -0.059 0.000 0.866 379 D CB 0.309 41.086 40.800 -0.038 0.000 0.913 379 D HN 0.223 nan 8.370 nan 0.000 0.523 380 G N 0.424 109.113 108.800 -0.186 0.000 2.217 380 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.246 380 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.246 380 G C 0.363 175.100 174.900 -0.271 0.000 0.990 380 G CA -0.077 44.909 45.100 -0.191 0.000 0.627 380 G HN 0.460 nan 8.290 nan 0.000 0.522 381 R N 1.032 121.385 120.500 -0.245 0.000 2.490 381 R HA 0.495 4.834 4.340 -0.000 0.000 0.278 381 R C -0.650 175.493 176.300 -0.260 0.000 1.069 381 R CA -0.434 55.543 56.100 -0.206 0.000 1.080 381 R CB 0.635 30.814 30.300 -0.203 0.000 1.030 381 R HN 0.195 nan 8.270 nan 0.000 0.491 382 D N 0.919 121.203 120.400 -0.194 0.000 2.217 382 D HA 0.277 4.916 4.640 -0.000 0.000 0.248 382 D C -0.701 175.334 176.300 -0.442 0.000 1.008 382 D CA -0.220 53.748 54.000 -0.053 0.000 0.914 382 D CB 1.533 42.493 40.800 0.267 0.000 1.182 382 D HN 0.462 nan 8.370 nan 0.000 0.451 383 H N 0.082 119.089 119.070 -0.105 0.000 3.108 383 H HA 0.365 4.920 4.556 -0.000 0.000 0.329 383 H C -0.344 174.850 175.328 -0.225 0.000 0.978 383 H CA -0.436 55.514 56.048 -0.163 0.000 1.413 383 H CB 0.801 30.494 29.762 -0.115 0.000 1.670 383 H HN 0.134 nan 8.280 nan 0.000 0.512 384 I N 4.618 125.002 120.570 -0.311 0.000 2.496 384 I HA 0.075 4.244 4.170 -0.000 0.000 0.285 384 I C 1.222 177.261 176.117 -0.129 0.000 1.080 384 I CA 0.182 61.240 61.300 -0.405 0.000 1.404 384 I CB 0.754 38.258 38.000 -0.827 0.000 1.403 384 I HN 0.741 nan 8.210 nan 0.000 0.539 385 I N 1.747 122.309 120.570 -0.014 0.000 4.327 385 I HA 0.478 4.648 4.170 -0.000 0.000 0.331 385 I C 0.283 176.547 176.117 0.246 0.000 1.348 385 I CA 0.040 61.441 61.300 0.168 0.000 1.152 385 I CB 0.624 38.702 38.000 0.131 0.000 1.151 385 I HN 0.664 nan 8.210 nan 0.000 0.410 386 E N 0.493 120.775 120.200 0.136 0.000 2.389 386 E HA 0.385 4.735 4.350 -0.000 0.000 0.281 386 E C -2.033 174.654 176.600 0.145 0.000 1.111 386 E CA -0.663 55.849 56.400 0.186 0.000 0.869 386 E CB 2.868 32.695 29.700 0.211 0.000 1.259 386 E HN -0.036 nan 8.360 nan 0.000 0.434 387 V N 3.549 123.585 119.914 0.203 0.000 2.531 387 V HA 0.715 4.834 4.120 -0.000 0.000 0.301 387 V C -0.823 175.539 176.094 0.446 0.000 1.034 387 V CA -0.246 62.209 62.300 0.259 0.000 0.865 387 V CB 1.405 33.372 31.823 0.240 0.000 0.995 387 V HN 0.561 nan 8.190 nan 0.000 0.424 388 V N 4.407 124.547 119.914 0.378 0.000 2.850 388 V HA 1.033 5.153 4.120 -0.000 0.000 0.315 388 V C 0.643 176.815 176.094 0.132 0.000 1.064 388 V CA 0.283 62.813 62.300 0.384 0.000 0.979 388 V CB 1.119 33.094 31.823 0.253 0.000 1.039 388 V HN 0.989 nan 8.190 nan 0.000 0.452 389 G N 0.658 109.334 108.800 -0.207 0.000 2.849 389 G HA2 0.370 4.330 3.960 -0.000 0.000 0.174 389 G HA3 0.370 4.330 3.960 -0.000 0.000 0.174 389 G C 0.984 175.766 174.900 -0.197 0.000 1.370 389 G CA 0.188 45.004 45.100 -0.473 0.000 1.040 389 G HN 1.397 nan 8.290 nan 0.000 0.582 390 S N -0.862 114.723 115.700 -0.193 0.000 2.595 390 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 390 S C 1.649 176.190 174.600 -0.098 0.000 0.974 390 S CA 1.378 59.514 58.200 -0.107 0.000 0.942 390 S CB -0.257 62.889 63.200 -0.090 0.000 0.766 390 S HN 0.968 nan 8.310 nan 0.000 0.536 391 S N 1.145 116.773 115.700 -0.121 0.000 2.602 391 S HA 0.375 4.844 4.470 -0.000 0.000 0.240 391 S C 0.494 174.984 174.600 -0.183 0.000 0.992 391 S CA -0.946 57.137 58.200 -0.195 0.000 0.971 391 S CB -0.755 62.242 63.200 -0.337 0.000 0.855 391 S HN 0.690 nan 8.310 nan 0.000 0.481 392 M N 1.809 121.375 119.600 -0.056 0.000 2.239 392 M HA 0.438 4.918 4.480 -0.000 0.000 0.348 392 M C -2.524 173.775 176.300 -0.002 0.000 1.239 392 M CA -1.400 53.909 55.300 0.015 0.000 1.114 392 M CB -0.260 32.370 32.600 0.049 0.000 1.641 392 M HN -0.085 nan 8.290 nan 0.000 0.453 393 P HA 0.218 nan 4.420 nan 0.000 0.275 393 P C -1.142 176.152 177.300 -0.009 0.000 1.227 393 P CA -0.208 62.889 63.100 -0.004 0.000 0.781 393 P CB 0.740 32.443 31.700 0.005 0.000 0.906 394 L N 4.191 125.399 121.223 -0.024 0.000 2.313 394 L HA 0.385 4.725 4.340 -0.000 0.000 0.282 394 L C 0.951 177.760 176.870 -0.101 0.000 1.092 394 L CA -0.502 54.315 54.840 -0.038 0.000 0.831 394 L CB -0.040 41.998 42.059 -0.034 0.000 1.159 394 L HN 0.359 nan 8.230 nan 0.000 0.442 395 I N -0.317 120.151 120.570 -0.171 0.000 3.133 395 I HA 0.997 5.166 4.170 -0.000 0.000 0.311 395 I C 0.616 176.397 176.117 -0.560 0.000 1.072 395 I CA -0.732 60.375 61.300 -0.321 0.000 1.015 395 I CB 1.806 39.596 38.000 -0.350 0.000 1.233 395 I HN 0.673 nan 8.210 nan 0.000 0.473 396 G N 2.402 110.856 108.800 -0.577 0.000 2.750 396 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.228 396 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.228 396 G C 0.078 174.871 174.900 -0.180 0.000 1.367 396 G CA 0.242 45.033 45.100 -0.515 0.000 0.871 396 G HN 1.059 nan 8.290 nan 0.000 0.560 397 D N -0.761 119.598 120.400 -0.067 0.000 2.363 397 D HA -0.046 4.594 4.640 -0.000 0.000 0.220 397 D C 0.802 176.951 176.300 -0.251 0.000 0.994 397 D CA 1.047 54.950 54.000 -0.162 0.000 0.890 397 D CB -0.072 40.597 40.800 -0.218 0.000 0.906 397 D HN 0.540 nan 8.370 nan 0.000 0.530 398 H N 0.974 120.108 119.070 0.106 0.000 2.490 398 H HA 0.205 4.761 4.556 -0.000 0.000 0.285 398 H C 1.219 176.573 175.328 0.043 0.000 1.127 398 H CA -0.120 55.984 56.048 0.093 0.000 0.993 398 H CB 0.577 30.429 29.762 0.150 0.000 1.653 398 H HN 0.312 nan 8.280 nan 0.000 0.557 399 Q N -0.111 119.724 119.800 0.060 0.000 2.119 399 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 399 Q C 1.029 177.009 176.000 -0.033 0.000 0.972 399 Q CA 1.313 57.111 55.803 -0.007 0.000 0.847 399 Q CB 0.240 28.939 28.738 -0.064 0.000 0.903 399 Q HN 0.415 nan 8.270 nan 0.000 0.433 400 D N 0.869 121.279 120.400 0.016 0.000 2.117 400 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 400 D C 1.831 178.161 176.300 0.049 0.000 0.987 400 D CA 1.029 55.060 54.000 0.052 0.000 0.829 400 D CB 0.117 40.982 40.800 0.109 0.000 0.961 400 D HN 0.270 nan 8.370 nan 0.000 0.460 401 E N 0.155 120.410 120.200 0.092 0.000 2.106 401 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 401 E C 1.078 177.696 176.600 0.030 0.000 0.984 401 E CA 1.046 57.493 56.400 0.078 0.000 0.806 401 E CB 0.166 29.935 29.700 0.115 0.000 0.750 401 E HN 0.203 nan 8.360 nan 0.000 0.458 402 D N 0.618 121.037 120.400 0.031 0.000 2.144 402 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 402 D C 1.713 178.000 176.300 -0.021 0.000 0.978 402 D CA 0.974 54.986 54.000 0.019 0.000 0.833 402 D CB -0.020 40.807 40.800 0.045 0.000 0.961 402 D HN 0.197 nan 8.370 nan 0.000 0.470 403 K N 0.265 120.575 120.400 -0.149 0.000 2.211 403 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 403 K C 2.145 178.612 176.600 -0.221 0.000 1.050 403 K CA 0.721 56.808 56.287 -0.333 0.000 0.945 403 K CB 0.005 31.837 32.500 -1.113 0.000 0.732 403 K HN 0.154 nan 8.250 nan 0.000 0.451 404 Q N 0.629 120.356 119.800 -0.122 0.000 2.137 404 Q HA 0.004 4.343 4.340 -0.000 0.000 0.198 404 Q C 2.030 178.015 176.000 -0.025 0.000 0.960 404 Q CA 0.828 56.618 55.803 -0.021 0.000 0.847 404 Q CB 0.096 28.859 28.738 0.041 0.000 0.915 404 Q HN 0.236 nan 8.270 nan 0.000 0.448 405 L N 0.048 121.265 121.223 -0.011 0.000 2.056 405 L HA -0.162 4.177 4.340 -0.000 0.000 0.207 405 L C 2.145 179.015 176.870 -0.000 0.000 1.078 405 L CA 0.941 55.778 54.840 -0.005 0.000 0.749 405 L CB -0.280 41.780 42.059 0.001 0.000 0.901 405 L HN 0.277 nan 8.230 nan 0.000 0.433 406 I N -1.041 119.547 120.570 0.029 0.000 2.315 406 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 406 I C 2.417 178.550 176.117 0.027 0.000 1.117 406 I CA 0.879 62.212 61.300 0.056 0.000 1.404 406 I CB -0.174 37.916 38.000 0.150 0.000 1.071 406 I HN 0.037 nan 8.210 nan 0.000 0.419 407 V N 0.823 120.704 119.914 -0.056 0.000 2.307 407 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 407 V C 2.347 178.342 176.094 -0.166 0.000 1.045 407 V CA 1.848 63.929 62.300 -0.365 0.000 1.024 407 V CB -0.586 30.861 31.823 -0.626 0.000 0.651 407 V HN 0.429 nan 8.190 nan 0.000 0.449 408 E N -0.126 120.018 120.200 -0.094 0.000 2.058 408 E HA -0.253 4.096 4.350 -0.000 0.000 0.194 408 E C 2.251 178.837 176.600 -0.024 0.000 0.997 408 E CA 1.542 57.914 56.400 -0.047 0.000 0.801 408 E CB -0.236 29.446 29.700 -0.031 0.000 0.746 408 E HN 0.509 nan 8.360 nan 0.000 0.450 409 L N 0.875 122.091 121.223 -0.012 0.000 2.012 409 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 409 L C 2.391 179.255 176.870 -0.010 0.000 1.073 409 L CA 1.136 55.974 54.840 -0.003 0.000 0.748 409 L CB -0.131 41.933 42.059 0.009 0.000 0.891 409 L HN 0.031 nan 8.230 nan 0.000 0.431 410 V N -0.768 119.156 119.914 0.017 0.000 2.358 410 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 410 V C 2.470 178.484 176.094 -0.133 0.000 1.047 410 V CA 1.587 63.867 62.300 -0.033 0.000 1.035 410 V CB -0.208 31.706 31.823 0.151 0.000 0.658 410 V HN 0.315 nan 8.190 nan 0.000 0.452 411 V N 0.447 120.369 119.914 0.014 0.000 2.287 411 V HA -0.305 3.814 4.120 -0.000 0.000 0.248 411 V C 2.391 178.416 176.094 -0.114 0.000 1.053 411 V CA 2.331 64.619 62.300 -0.020 0.000 1.027 411 V CB -0.882 30.958 31.823 0.028 0.000 0.646 411 V HN 0.575 nan 8.190 nan 0.000 0.447 412 N N 0.130 118.778 118.700 -0.087 0.000 2.043 412 N HA -0.182 4.557 4.740 -0.000 0.000 0.193 412 N C 1.908 177.347 175.510 -0.119 0.000 1.037 412 N CA 1.388 54.385 53.050 -0.088 0.000 0.851 412 N CB -0.200 38.258 38.487 -0.047 0.000 1.027 412 N HN 0.378 nan 8.380 nan 0.000 0.422 413 K N 0.803 121.120 120.400 -0.138 0.000 2.103 413 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 413 K C 2.086 178.527 176.600 -0.265 0.000 1.048 413 K CA 0.828 57.036 56.287 -0.132 0.000 0.930 413 K CB -0.314 32.151 32.500 -0.059 0.000 0.716 413 K HN 0.360 nan 8.250 nan 0.000 0.444 414 M N 0.122 119.422 119.600 -0.499 0.000 2.200 414 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 414 M C 2.006 178.179 176.300 -0.211 0.000 1.066 414 M CA 1.347 56.370 55.300 -0.462 0.000 1.127 414 M CB -0.449 31.858 32.600 -0.487 0.000 1.379 414 M HN 0.040 nan 8.290 nan 0.000 0.420 415 T N 0.609 115.036 114.554 -0.212 0.000 2.759 415 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 415 T C 0.829 175.419 174.700 -0.183 0.000 1.042 415 T CA 1.101 63.046 62.100 -0.258 0.000 1.140 415 T CB -0.237 68.466 68.868 -0.275 0.000 0.864 415 T HN 0.490 nan 8.240 nan 0.000 0.455 416 Q N 1.164 120.907 119.800 -0.095 0.000 3.006 416 Q HA 0.597 4.936 4.340 -0.000 0.000 0.260 416 Q C -0.272 175.744 176.000 0.027 0.000 1.356 416 Q CA -0.499 55.293 55.803 -0.019 0.000 1.070 416 Q CB 0.295 29.034 28.738 0.000 0.000 1.507 416 Q HN 0.449 nan 8.270 nan 0.000 0.568 417 A N 0.000 122.840 122.820 0.033 0.000 2.254 417 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 417 A CA 0.000 52.076 52.037 0.065 0.000 0.836 417 A CB 0.000 19.064 19.000 0.107 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486