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 2z4r_1_A DATA FIRST_RESID 96 DATA SEQUENCE TPLNPDYTFE NFVVGPGNSF AYHAALEVAK HPGRYNPLFI YGGVGLGKTH DATA SEQUENCE LLQSIGNYVV QNEPDLRVMY ITSEKFLNDL VDSMKEGKLN EFREKYRKKV DATA SEQUENCE DILLIDDVQF LIGKTGVQTE LFHTFNELHD SGKQIVICSD REPQKLSEFQ DATA SEQUENCE DRLVSRFQMG LVAKLEPPDE ETRKSIARKM LEIEHGELPE EVLNFVAENV DATA SEQUENCE DDNLRRLRGA IIKLLVYKET TGKEVDLKEA ILLLKDFIKP 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 96 T HA 0.000 nan 4.350 nan 0.000 0.228 96 T C 0.000 174.701 174.700 0.002 0.000 1.109 96 T CA 0.000 62.106 62.100 0.010 0.000 1.349 96 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 97 P HA 0.566 nan 4.420 nan 0.000 0.258 97 P C -0.253 177.019 177.300 -0.047 0.000 1.647 97 P CA -0.378 62.713 63.100 -0.015 0.000 1.099 97 P CB 0.628 32.326 31.700 -0.002 0.000 1.604 98 L N 1.897 123.065 121.223 -0.092 0.000 2.431 98 L HA 0.383 4.725 4.340 0.003 0.000 0.260 98 L C 0.979 177.724 176.870 -0.210 0.000 1.098 98 L CA -0.910 53.822 54.840 -0.180 0.000 0.800 98 L CB 0.558 42.518 42.059 -0.166 0.000 1.210 98 L HN 0.315 nan 8.230 nan 0.000 0.465 99 N N 0.883 119.401 118.700 -0.305 0.000 2.444 99 N HA 0.174 4.916 4.740 0.003 0.000 0.271 99 N C -2.024 173.285 175.510 -0.336 0.000 1.069 99 N CA -1.736 51.061 53.050 -0.421 0.000 0.965 99 N CB 1.793 39.741 38.487 -0.898 0.000 1.092 99 N HN 0.214 nan 8.380 nan 0.000 0.476 100 P HA -0.084 nan 4.420 nan 0.000 0.219 100 P C 0.188 177.389 177.300 -0.164 0.000 1.146 100 P CA 1.121 64.122 63.100 -0.165 0.000 0.808 100 P CB 0.443 32.069 31.700 -0.123 0.000 0.779 101 D N -1.779 118.465 120.400 -0.260 0.000 2.162 101 D HA -0.075 4.566 4.640 0.003 0.000 0.205 101 D C 0.797 176.993 176.300 -0.173 0.000 0.964 101 D CA 0.618 54.502 54.000 -0.193 0.000 0.847 101 D CB -0.845 39.824 40.800 -0.220 0.000 0.988 101 D HN 0.324 nan 8.370 nan 0.000 0.480 102 Y N 2.120 122.136 120.300 -0.473 0.000 2.547 102 Y HA 0.064 4.616 4.550 0.003 0.000 0.338 102 Y C 0.907 176.578 175.900 -0.383 0.000 1.239 102 Y CA -0.480 57.172 58.100 -0.748 0.000 1.897 102 Y CB -0.803 37.339 38.460 -0.530 0.000 1.808 102 Y HN -0.115 nan 8.280 nan 0.000 0.428 103 T N -3.269 111.277 114.554 -0.014 0.000 2.906 103 T HA 0.330 4.682 4.350 0.003 0.000 0.295 103 T C 0.509 175.318 174.700 0.180 0.000 1.075 103 T CA -0.832 61.272 62.100 0.006 0.000 1.005 103 T CB 0.828 69.731 68.868 0.058 0.000 1.136 103 T HN 0.332 nan 8.240 nan 0.000 0.498 104 F N 0.532 120.568 119.950 0.143 0.000 2.216 104 F HA -0.013 4.516 4.527 0.004 0.000 0.300 104 F C 2.366 178.330 175.800 0.273 0.000 1.085 104 F CA 0.986 59.069 58.000 0.138 0.000 1.326 104 F CB -0.184 38.760 39.000 -0.093 0.000 1.027 104 F HN 0.620 nan 8.300 nan 0.000 0.497 105 E N -0.172 120.253 120.200 0.374 0.000 2.268 105 E HA -0.126 4.226 4.350 0.003 0.000 0.195 105 E C 0.844 177.587 176.600 0.238 0.000 0.995 105 E CA 0.748 57.308 56.400 0.266 0.000 0.836 105 E CB -0.199 29.613 29.700 0.187 0.000 0.763 105 E HN 0.277 nan 8.360 nan 0.000 0.491 106 N N -0.104 118.775 118.700 0.300 0.000 2.279 106 N HA 0.068 4.810 4.740 0.003 0.000 0.226 106 N C -1.031 174.653 175.510 0.290 0.000 1.126 106 N CA -0.010 53.195 53.050 0.260 0.000 0.846 106 N CB 0.200 38.840 38.487 0.254 0.000 1.050 106 N HN 0.041 nan 8.380 nan 0.000 0.502 107 F N 1.322 121.335 119.950 0.106 0.000 2.375 107 F HA 0.328 4.857 4.527 0.003 0.000 0.361 107 F C 0.024 175.749 175.800 -0.126 0.000 1.117 107 F CA -0.842 57.117 58.000 -0.068 0.000 1.037 107 F CB 0.897 39.914 39.000 0.028 0.000 1.192 107 F HN -0.303 nan 8.300 nan 0.000 0.452 108 V N 6.723 126.403 119.914 -0.389 0.000 2.555 108 V HA 0.185 4.307 4.120 0.003 0.000 0.286 108 V C -0.004 175.859 176.094 -0.385 0.000 1.044 108 V CA -0.383 61.733 62.300 -0.308 0.000 1.026 108 V CB 1.124 32.784 31.823 -0.273 0.000 0.981 108 V HN 0.477 nan 8.190 nan 0.000 0.480 109 V N 4.099 123.847 119.914 -0.276 0.000 2.617 109 V HA 0.918 5.040 4.120 0.003 0.000 0.298 109 V C 0.645 176.653 176.094 -0.143 0.000 1.048 109 V CA 0.141 62.301 62.300 -0.234 0.000 0.964 109 V CB 1.454 33.077 31.823 -0.333 0.000 1.004 109 V HN 1.067 nan 8.190 nan 0.000 0.466 110 G N 2.540 111.292 108.800 -0.080 0.000 2.677 110 G HA2 0.550 4.512 3.960 0.003 0.000 0.291 110 G HA3 0.550 4.512 3.960 0.003 0.000 0.291 110 G C -2.314 172.585 174.900 -0.002 0.000 1.435 110 G CA -0.669 44.400 45.100 -0.051 0.000 0.826 110 G HN 0.425 nan 8.290 nan 0.000 0.491 111 P HA -0.143 nan 4.420 nan 0.000 0.217 111 P C 1.730 179.051 177.300 0.034 0.000 1.151 111 P CA 1.938 65.051 63.100 0.021 0.000 0.849 111 P CB 0.079 31.781 31.700 0.005 0.000 0.787 112 G N -0.344 108.464 108.800 0.014 0.000 2.744 112 G HA2 -0.149 3.813 3.960 0.003 0.000 0.211 112 G HA3 -0.149 3.813 3.960 0.003 0.000 0.211 112 G C 1.050 175.975 174.900 0.041 0.000 1.143 112 G CA 0.591 45.701 45.100 0.016 0.000 0.788 112 G HN 0.587 nan 8.290 nan 0.000 0.534 113 N N -2.164 116.580 118.700 0.074 0.000 2.082 113 N HA 0.077 4.819 4.740 0.003 0.000 0.228 113 N C 1.519 177.154 175.510 0.208 0.000 1.341 113 N CA 0.527 53.666 53.050 0.147 0.000 0.873 113 N CB 0.087 38.694 38.487 0.201 0.000 1.137 113 N HN 0.023 nan 8.380 nan 0.000 0.505 114 S N 1.043 116.852 115.700 0.182 0.000 2.359 114 S HA -0.216 4.256 4.470 0.003 0.000 0.222 114 S C 1.488 176.327 174.600 0.399 0.000 1.038 114 S CA 1.339 59.694 58.200 0.259 0.000 1.051 114 S CB -0.551 62.793 63.200 0.240 0.000 0.944 114 S HN 0.423 nan 8.310 nan 0.000 0.433 115 F N 2.637 122.697 119.950 0.182 0.000 2.095 115 F HA -0.041 4.488 4.527 0.003 0.000 0.298 115 F C 2.361 178.231 175.800 0.117 0.000 1.104 115 F CA 1.237 59.326 58.000 0.148 0.000 1.232 115 F CB -1.291 37.746 39.000 0.061 0.000 0.987 115 F HN 0.278 nan 8.300 nan 0.000 0.475 116 A N -0.372 122.384 122.820 -0.108 0.000 1.865 116 A HA -0.307 4.015 4.320 0.003 0.000 0.217 116 A C 2.238 179.679 177.584 -0.239 0.000 1.191 116 A CA 1.853 53.742 52.037 -0.246 0.000 0.623 116 A CB -1.906 17.043 19.000 -0.086 0.000 0.826 116 A HN 0.639 nan 8.150 nan 0.000 0.444 117 Y N -0.081 120.058 120.300 -0.267 0.000 2.207 117 Y HA -0.281 4.271 4.550 0.003 0.000 0.287 117 Y C 2.498 178.111 175.900 -0.478 0.000 1.156 117 Y CA 2.340 60.189 58.100 -0.418 0.000 1.182 117 Y CB -0.259 37.987 38.460 -0.356 0.000 0.979 117 Y HN 0.495 nan 8.280 nan 0.000 0.521 118 H N -0.677 118.301 119.070 -0.153 0.000 2.372 118 H HA 0.019 4.577 4.556 0.003 0.000 0.301 118 H C 2.382 177.493 175.328 -0.362 0.000 1.065 118 H CA 1.042 56.940 56.048 -0.249 0.000 1.364 118 H CB -0.530 29.224 29.762 -0.014 0.000 1.406 118 H HN 0.511 nan 8.280 nan 0.000 0.521 119 A N 1.628 124.247 122.820 -0.333 0.000 1.865 119 A HA -0.183 4.139 4.320 0.003 0.000 0.217 119 A C 2.725 180.153 177.584 -0.259 0.000 1.191 119 A CA 2.091 53.909 52.037 -0.366 0.000 0.623 119 A CB -1.042 17.604 19.000 -0.590 0.000 0.826 119 A HN 0.431 nan 8.150 nan 0.000 0.444 120 A N -0.347 122.299 122.820 -0.289 0.000 1.873 120 A HA -0.173 4.149 4.320 0.003 0.000 0.218 120 A C 2.214 179.688 177.584 -0.182 0.000 1.193 120 A CA 1.843 53.785 52.037 -0.158 0.000 0.629 120 A CB -0.780 18.159 19.000 -0.101 0.000 0.826 120 A HN 0.574 nan 8.150 nan 0.000 0.447 121 L N -0.550 120.234 121.223 -0.731 0.000 2.012 121 L HA -0.195 4.147 4.340 0.003 0.000 0.210 121 L C 2.416 178.972 176.870 -0.524 0.000 1.073 121 L CA 2.937 57.057 54.840 -1.200 0.000 0.748 121 L CB -0.988 40.116 42.059 -1.592 0.000 0.891 121 L HN 0.553 nan 8.230 nan 0.000 0.431 122 E N -0.340 119.689 120.200 -0.285 0.000 2.058 122 E HA -0.181 4.171 4.350 0.003 0.000 0.194 122 E C 2.132 178.801 176.600 0.115 0.000 0.997 122 E CA 1.650 58.041 56.400 -0.015 0.000 0.801 122 E CB -0.313 29.427 29.700 0.067 0.000 0.746 122 E HN 0.344 nan 8.360 nan 0.000 0.450 123 V N 0.507 120.477 119.914 0.094 0.000 2.490 123 V HA -0.249 3.873 4.120 0.003 0.000 0.250 123 V C 2.226 178.391 176.094 0.118 0.000 1.061 123 V CA 1.810 64.206 62.300 0.160 0.000 1.064 123 V CB -0.758 31.132 31.823 0.112 0.000 0.670 123 V HN 0.438 nan 8.190 nan 0.000 0.461 124 A N -0.950 121.925 122.820 0.093 0.000 2.067 124 A HA -0.087 4.235 4.320 0.003 0.000 0.217 124 A C 2.249 179.982 177.584 0.249 0.000 1.156 124 A CA 1.073 53.234 52.037 0.207 0.000 0.683 124 A CB -0.235 18.971 19.000 0.343 0.000 0.808 124 A HN 0.516 nan 8.150 nan 0.000 0.455 125 K N -0.944 119.489 120.400 0.055 0.000 2.243 125 K HA 0.018 4.340 4.320 0.003 0.000 0.201 125 K C -0.181 176.195 176.600 -0.373 0.000 1.051 125 K CA 0.684 56.919 56.287 -0.087 0.000 0.970 125 K CB 0.088 32.416 32.500 -0.286 0.000 0.755 125 K HN 0.511 nan 8.250 nan 0.000 0.465 126 H N 0.570 119.681 119.070 0.068 0.000 2.379 126 H HA 0.190 4.748 4.556 0.003 0.000 0.229 126 H C -2.623 172.689 175.328 -0.027 0.000 1.423 126 H CA -2.259 53.786 56.048 -0.005 0.000 1.375 126 H CB 0.468 30.188 29.762 -0.070 0.000 1.592 126 H HN 0.061 nan 8.280 nan 0.000 0.507 127 P HA 0.041 nan 4.420 nan 0.000 0.262 127 P C 1.149 178.443 177.300 -0.009 0.000 1.199 127 P CA 1.290 64.410 63.100 0.034 0.000 0.763 127 P CB 1.126 32.841 31.700 0.025 0.000 0.790 128 G N 4.025 112.800 108.800 -0.041 0.000 2.313 128 G HA2 -0.284 3.678 3.960 0.003 0.000 0.215 128 G HA3 -0.284 3.678 3.960 0.003 0.000 0.215 128 G C 1.287 176.100 174.900 -0.145 0.000 1.023 128 G CA 0.247 45.291 45.100 -0.094 0.000 0.626 128 G HN 0.601 nan 8.290 nan 0.000 0.503 129 R N 0.099 120.476 120.500 -0.206 0.000 2.096 129 R HA 0.061 4.403 4.340 0.003 0.000 0.235 129 R C 0.306 176.276 176.300 -0.549 0.000 1.127 129 R CA 1.477 57.302 56.100 -0.459 0.000 0.968 129 R CB -0.188 29.679 30.300 -0.721 0.000 0.861 129 R HN 0.480 nan 8.270 nan 0.000 0.440 130 Y N 0.631 120.939 120.300 0.014 0.000 2.787 130 Y HA 0.368 4.920 4.550 0.003 0.000 0.352 130 Y C -0.733 175.180 175.900 0.022 0.000 1.027 130 Y CA -1.194 56.924 58.100 0.030 0.000 1.219 130 Y CB 0.789 39.278 38.460 0.048 0.000 1.110 130 Y HN -0.059 nan 8.280 nan 0.000 0.614 131 N N 5.075 123.830 118.700 0.091 0.000 2.425 131 N HA 0.399 5.141 4.740 0.003 0.000 0.268 131 N C -2.871 172.767 175.510 0.214 0.000 0.991 131 N CA -1.719 51.342 53.050 0.018 0.000 0.931 131 N CB 2.092 40.382 38.487 -0.329 0.000 1.130 131 N HN 0.236 nan 8.380 nan 0.000 0.493 132 P HA 0.375 nan 4.420 nan 0.000 0.293 132 P C -1.333 176.108 177.300 0.235 0.000 1.305 132 P CA -0.775 62.465 63.100 0.232 0.000 0.874 132 P CB 1.918 33.837 31.700 0.365 0.000 1.288 133 L N 0.829 122.162 121.223 0.184 0.000 2.305 133 L HA 0.578 4.920 4.340 0.003 0.000 0.284 133 L C -1.470 175.506 176.870 0.176 0.000 1.013 133 L CA -0.722 54.209 54.840 0.153 0.000 0.819 133 L CB 0.361 42.464 42.059 0.073 0.000 1.227 133 L HN 0.187 nan 8.230 nan 0.000 0.417 134 F N 6.656 126.627 119.950 0.035 0.000 2.430 134 F HA 0.603 5.132 4.527 0.003 0.000 0.362 134 F C -0.727 175.094 175.800 0.034 0.000 1.103 134 F CA -0.688 57.309 58.000 -0.005 0.000 1.045 134 F CB 0.679 39.675 39.000 -0.007 0.000 1.276 134 F HN 0.363 nan 8.300 nan 0.000 0.444 135 I N 6.995 127.447 120.570 -0.196 0.000 2.385 135 I HA 0.279 4.451 4.170 0.003 0.000 0.294 135 I C -0.955 175.080 176.117 -0.137 0.000 0.988 135 I CA -0.993 60.248 61.300 -0.098 0.000 1.265 135 I CB 1.194 39.114 38.000 -0.135 0.000 1.388 135 I HN 0.579 nan 8.210 nan 0.000 0.480 136 Y N 3.740 123.989 120.300 -0.084 0.000 2.524 136 Y HA 0.916 5.467 4.550 0.003 0.000 0.347 136 Y C -0.486 175.416 175.900 0.002 0.000 1.005 136 Y CA -0.854 57.213 58.100 -0.055 0.000 1.025 136 Y CB 2.032 40.562 38.460 0.116 0.000 1.275 136 Y HN 0.693 nan 8.280 nan 0.000 0.460 137 G N 0.614 109.439 108.800 0.041 0.000 2.387 137 G HA2 0.466 4.428 3.960 0.003 0.000 0.294 137 G HA3 0.466 4.428 3.960 0.003 0.000 0.294 137 G C -0.748 174.175 174.900 0.039 0.000 1.509 137 G CA -0.309 44.766 45.100 -0.042 0.000 0.806 137 G HN 1.130 nan 8.290 nan 0.000 0.546 138 G N -1.197 107.622 108.800 0.032 0.000 2.683 138 G HA2 0.568 4.530 3.960 0.003 0.000 0.260 138 G HA3 0.568 4.530 3.960 0.003 0.000 0.260 138 G C 0.680 175.596 174.900 0.027 0.000 1.238 138 G CA 0.235 45.360 45.100 0.041 0.000 0.934 138 G HN 1.504 nan 8.290 nan 0.000 0.534 139 V N -0.145 119.788 119.914 0.032 0.000 2.928 139 V HA 0.379 4.501 4.120 0.003 0.000 0.307 139 V C 1.598 177.705 176.094 0.022 0.000 1.105 139 V CA 0.360 62.678 62.300 0.030 0.000 1.223 139 V CB -0.038 31.805 31.823 0.034 0.000 0.930 139 V HN 1.954 nan 8.190 nan 0.000 0.499 140 G N 3.280 112.094 108.800 0.023 0.000 2.372 140 G HA2 -0.220 3.742 3.960 0.003 0.000 0.290 140 G HA3 -0.220 3.742 3.960 0.003 0.000 0.290 140 G C 0.032 174.932 174.900 0.001 0.000 0.965 140 G CA 0.618 45.729 45.100 0.019 0.000 1.263 140 G HN 0.877 nan 8.290 nan 0.000 0.498 141 L N -0.813 120.409 121.223 -0.002 0.000 3.259 141 L HA 0.406 4.748 4.340 0.003 0.000 0.292 141 L C 1.798 178.677 176.870 0.015 0.000 1.219 141 L CA 0.358 55.191 54.840 -0.011 0.000 1.035 141 L CB 0.377 42.428 42.059 -0.014 0.000 1.424 141 L HN 1.086 nan 8.230 nan 0.000 0.603 142 G N 0.433 109.249 108.800 0.027 0.000 2.184 142 G HA2 -0.253 3.709 3.960 0.003 0.000 0.206 142 G HA3 -0.253 3.709 3.960 0.003 0.000 0.206 142 G C 0.957 175.883 174.900 0.043 0.000 0.995 142 G CA 0.310 45.475 45.100 0.108 0.000 0.651 142 G HN 0.247 nan 8.290 nan 0.000 0.511 143 K N 0.104 120.495 120.400 -0.016 0.000 1.987 143 K HA -0.106 4.216 4.320 0.003 0.000 0.216 143 K C 2.605 179.155 176.600 -0.083 0.000 1.051 143 K CA 2.136 58.387 56.287 -0.059 0.000 0.942 143 K CB -0.594 31.871 32.500 -0.058 0.000 0.722 143 K HN 0.348 nan 8.250 nan 0.000 0.444 144 T N 0.195 114.695 114.554 -0.089 0.000 2.635 144 T HA -0.249 4.103 4.350 0.003 0.000 0.267 144 T C 1.811 176.305 174.700 -0.343 0.000 1.040 144 T CA 1.928 63.949 62.100 -0.132 0.000 1.156 144 T CB -0.639 68.158 68.868 -0.118 0.000 0.863 144 T HN 0.444 nan 8.240 nan 0.000 0.430 145 H N 0.099 118.753 119.070 -0.692 0.000 2.319 145 H HA -0.095 4.463 4.556 0.003 0.000 0.297 145 H C 2.221 177.307 175.328 -0.404 0.000 1.097 145 H CA 1.127 56.662 56.048 -0.855 0.000 1.285 145 H CB -0.186 29.282 29.762 -0.489 0.000 1.368 145 H HN 0.093 nan 8.280 nan 0.000 0.495 146 L N 0.170 121.341 121.223 -0.086 0.000 2.056 146 L HA -0.122 4.219 4.340 0.003 0.000 0.207 146 L C 2.368 179.093 176.870 -0.243 0.000 1.078 146 L CA 1.173 55.858 54.840 -0.260 0.000 0.749 146 L CB -0.908 40.965 42.059 -0.309 0.000 0.901 146 L HN 0.396 nan 8.230 nan 0.000 0.433 147 L N -0.606 120.522 121.223 -0.158 0.000 2.042 147 L HA -0.251 4.091 4.340 0.003 0.000 0.210 147 L C 2.381 179.186 176.870 -0.107 0.000 1.076 147 L CA 1.836 56.623 54.840 -0.090 0.000 0.749 147 L CB -0.689 41.379 42.059 0.015 0.000 0.893 147 L HN 0.423 nan 8.230 nan 0.000 0.432 148 Q N -1.456 118.240 119.800 -0.174 0.000 2.378 148 Q HA -0.060 4.282 4.340 0.003 0.000 0.205 148 Q C 2.081 177.937 176.000 -0.239 0.000 0.954 148 Q CA 1.069 56.742 55.803 -0.215 0.000 0.901 148 Q CB 0.068 28.666 28.738 -0.233 0.000 0.981 148 Q HN 0.554 nan 8.270 nan 0.000 0.483 149 S N 1.120 116.592 115.700 -0.380 0.000 2.368 149 S HA -0.094 4.378 4.470 0.003 0.000 0.224 149 S C 1.946 176.130 174.600 -0.693 0.000 1.029 149 S CA 0.822 58.599 58.200 -0.705 0.000 0.988 149 S CB -0.138 62.259 63.200 -1.339 0.000 0.838 149 S HN 0.321 nan 8.310 nan 0.000 0.462 150 I N 1.779 122.057 120.570 -0.487 0.000 2.208 150 I HA -0.165 4.007 4.170 0.003 0.000 0.245 150 I C 2.668 178.779 176.117 -0.010 0.000 1.097 150 I CA 1.143 62.383 61.300 -0.099 0.000 1.363 150 I CB -1.071 36.923 38.000 -0.010 0.000 1.051 150 I HN 0.362 nan 8.210 nan 0.000 0.413 151 G N 1.141 109.901 108.800 -0.066 0.000 2.552 151 G HA2 -0.269 3.693 3.960 0.003 0.000 0.216 151 G HA3 -0.269 3.693 3.960 0.003 0.000 0.216 151 G C 1.425 176.308 174.900 -0.029 0.000 1.240 151 G CA 0.805 45.888 45.100 -0.029 0.000 0.796 151 G HN 0.278 nan 8.290 nan 0.000 0.568 152 N N -0.232 118.427 118.700 -0.068 0.000 2.091 152 N HA -0.181 4.561 4.740 0.003 0.000 0.193 152 N C 1.907 177.428 175.510 0.017 0.000 1.021 152 N CA 1.511 54.535 53.050 -0.045 0.000 0.862 152 N CB -0.458 37.987 38.487 -0.070 0.000 1.018 152 N HN 0.453 nan 8.380 nan 0.000 0.429 153 Y N 1.714 121.968 120.300 -0.077 0.000 2.181 153 Y HA -0.136 4.416 4.550 0.003 0.000 0.288 153 Y C 2.281 178.186 175.900 0.009 0.000 1.146 153 Y CA 1.102 59.210 58.100 0.014 0.000 1.164 153 Y CB -0.355 38.190 38.460 0.142 0.000 0.982 153 Y HN -0.193 nan 8.280 nan 0.000 0.515 154 V N -0.975 118.953 119.914 0.022 0.000 2.548 154 V HA -0.235 3.886 4.120 0.003 0.000 0.249 154 V C 2.238 178.272 176.094 -0.099 0.000 1.055 154 V CA 1.477 63.736 62.300 -0.068 0.000 1.065 154 V CB -0.518 31.316 31.823 0.019 0.000 0.681 154 V HN 0.329 nan 8.190 nan 0.000 0.462 155 V N -0.248 119.624 119.914 -0.070 0.000 2.626 155 V HA -0.275 3.847 4.120 0.003 0.000 0.252 155 V C 2.231 178.272 176.094 -0.088 0.000 1.067 155 V CA 2.144 64.404 62.300 -0.066 0.000 1.081 155 V CB -0.536 31.257 31.823 -0.050 0.000 0.686 155 V HN 0.612 nan 8.190 nan 0.000 0.468 156 Q N -0.077 119.649 119.800 -0.124 0.000 2.297 156 Q HA 0.005 4.347 4.340 0.003 0.000 0.203 156 Q C 1.714 177.606 176.000 -0.180 0.000 0.931 156 Q CA 0.964 56.688 55.803 -0.132 0.000 0.885 156 Q CB 0.155 28.827 28.738 -0.111 0.000 0.991 156 Q HN 0.741 nan 8.270 nan 0.000 0.498 157 N N -0.285 118.243 118.700 -0.286 0.000 2.236 157 N HA 0.033 4.775 4.740 0.003 0.000 0.196 157 N C -0.475 174.926 175.510 -0.183 0.000 1.114 157 N CA 0.164 53.045 53.050 -0.281 0.000 0.859 157 N CB 0.727 38.921 38.487 -0.488 0.000 0.982 157 N HN 0.075 nan 8.380 nan 0.000 0.493 158 E N 0.738 120.849 120.200 -0.147 0.000 4.120 158 E HA 0.116 4.468 4.350 0.003 0.000 0.202 158 E C -1.904 174.652 176.600 -0.073 0.000 1.067 158 E CA -1.269 55.075 56.400 -0.094 0.000 1.424 158 E CB 1.093 30.745 29.700 -0.081 0.000 1.164 158 E HN 0.152 nan 8.360 nan 0.000 0.439 159 P HA -0.255 nan 4.420 nan 0.000 0.221 159 P C 0.209 177.482 177.300 -0.045 0.000 1.107 159 P CA 1.685 64.752 63.100 -0.056 0.000 0.986 159 P CB -0.251 31.420 31.700 -0.049 0.000 0.774 160 D N 1.092 121.468 120.400 -0.039 0.000 2.483 160 D HA 0.347 4.989 4.640 0.003 0.000 0.220 160 D C 0.258 176.538 176.300 -0.033 0.000 1.173 160 D CA 0.086 54.066 54.000 -0.033 0.000 0.964 160 D CB 0.305 41.088 40.800 -0.028 0.000 1.046 160 D HN 0.239 nan 8.370 nan 0.000 0.517 161 L N 1.617 122.821 121.223 -0.033 0.000 2.710 161 L HA 0.183 4.525 4.340 0.003 0.000 0.262 161 L C -0.469 176.384 176.870 -0.028 0.000 0.940 161 L CA -0.779 54.043 54.840 -0.030 0.000 0.944 161 L CB 2.097 44.136 42.059 -0.032 0.000 1.348 161 L HN 0.144 nan 8.230 nan 0.000 0.425 162 R N 2.920 123.403 120.500 -0.027 0.000 2.498 162 R HA 0.223 4.565 4.340 0.003 0.000 0.334 162 R C -0.526 175.760 176.300 -0.023 0.000 1.106 162 R CA -0.163 55.920 56.100 -0.029 0.000 0.995 162 R CB -0.069 30.211 30.300 -0.034 0.000 0.989 162 R HN 0.163 nan 8.270 nan 0.000 0.455 163 V N 5.034 124.937 119.914 -0.017 0.000 2.394 163 V HA 0.280 4.402 4.120 0.003 0.000 0.282 163 V C -0.108 175.992 176.094 0.010 0.000 1.031 163 V CA -0.687 61.612 62.300 -0.001 0.000 0.881 163 V CB 1.414 33.239 31.823 0.004 0.000 0.982 163 V HN 0.632 nan 8.190 nan 0.000 0.451 164 M N 6.896 126.511 119.600 0.024 0.000 2.134 164 M HA 0.500 4.982 4.480 0.003 0.000 0.310 164 M C -1.488 174.870 176.300 0.097 0.000 0.966 164 M CA -0.422 54.900 55.300 0.036 0.000 0.922 164 M CB 1.251 33.845 32.600 -0.010 0.000 1.537 164 M HN 0.625 nan 8.290 nan 0.000 0.424 165 Y N 5.217 125.522 120.300 0.007 0.000 2.420 165 Y HA 0.853 5.405 4.550 0.003 0.000 0.334 165 Y C -1.542 174.390 175.900 0.053 0.000 1.094 165 Y CA -1.003 57.108 58.100 0.019 0.000 1.126 165 Y CB 1.139 39.603 38.460 0.007 0.000 1.217 165 Y HN 0.854 nan 8.280 nan 0.000 0.462 166 I N 1.991 122.043 120.570 -0.863 0.000 2.890 166 I HA 0.279 4.451 4.170 0.003 0.000 0.301 166 I C -1.333 174.462 176.117 -0.537 0.000 1.579 166 I CA -0.112 60.904 61.300 -0.473 0.000 0.959 166 I CB 2.429 40.419 38.000 -0.017 0.000 1.368 166 I HN 0.670 nan 8.210 nan 0.000 0.536 167 T N 2.651 117.049 114.554 -0.260 0.000 2.824 167 T HA 0.267 4.619 4.350 0.003 0.000 0.280 167 T C 0.973 175.626 174.700 -0.079 0.000 0.995 167 T CA -0.281 61.706 62.100 -0.188 0.000 1.009 167 T CB 1.634 70.411 68.868 -0.151 0.000 0.955 167 T HN 0.589 nan 8.240 nan 0.000 0.452 168 S N 1.721 117.396 115.700 -0.043 0.000 2.392 168 S HA -0.181 4.291 4.470 0.003 0.000 0.232 168 S C 1.978 176.650 174.600 0.119 0.000 1.041 168 S CA 1.389 59.647 58.200 0.096 0.000 1.026 168 S CB -0.174 63.144 63.200 0.196 0.000 0.845 168 S HN 0.819 nan 8.310 nan 0.000 0.465 169 E N 0.871 120.946 120.200 -0.209 0.000 2.051 169 E HA -0.219 4.133 4.350 0.003 0.000 0.192 169 E C 2.114 178.640 176.600 -0.124 0.000 0.991 169 E CA 1.214 57.284 56.400 -0.550 0.000 0.799 169 E CB -0.086 28.953 29.700 -1.102 0.000 0.748 169 E HN 0.423 nan 8.360 nan 0.000 0.449 170 K N -0.370 120.001 120.400 -0.049 0.000 2.097 170 K HA -0.164 4.158 4.320 0.003 0.000 0.205 170 K C 1.963 178.654 176.600 0.151 0.000 1.050 170 K CA 1.072 57.393 56.287 0.056 0.000 0.938 170 K CB -0.269 32.275 32.500 0.074 0.000 0.718 170 K HN 0.099 nan 8.250 nan 0.000 0.442 171 F N 1.478 121.425 119.950 -0.005 0.000 2.216 171 F HA -0.214 4.315 4.527 0.003 0.000 0.300 171 F C 1.810 177.677 175.800 0.111 0.000 1.085 171 F CA 0.934 58.914 58.000 -0.033 0.000 1.326 171 F CB -0.064 38.892 39.000 -0.073 0.000 1.027 171 F HN 0.063 nan 8.300 nan 0.000 0.497 172 L N 0.493 121.856 121.223 0.233 0.000 1.993 172 L HA -0.186 4.156 4.340 0.003 0.000 0.206 172 L C 1.978 178.905 176.870 0.096 0.000 1.074 172 L CA 1.830 56.781 54.840 0.185 0.000 0.746 172 L CB -1.524 40.747 42.059 0.353 0.000 0.896 172 L HN 0.084 nan 8.230 nan 0.000 0.435 173 N N 0.812 119.577 118.700 0.109 0.000 2.137 173 N HA -0.218 4.524 4.740 0.003 0.000 0.190 173 N C 1.434 176.992 175.510 0.081 0.000 1.017 173 N CA 1.804 54.903 53.050 0.082 0.000 0.859 173 N CB -0.306 38.222 38.487 0.068 0.000 1.002 173 N HN 0.450 nan 8.380 nan 0.000 0.428 174 D N 0.664 121.138 120.400 0.124 0.000 2.123 174 D HA -0.008 4.634 4.640 0.003 0.000 0.200 174 D C 2.150 178.550 176.300 0.166 0.000 0.976 174 D CA 0.182 54.310 54.000 0.213 0.000 0.831 174 D CB -0.239 40.768 40.800 0.346 0.000 0.974 174 D HN 0.141 nan 8.370 nan 0.000 0.469 175 L N 0.230 121.433 121.223 -0.033 0.000 1.976 175 L HA -0.188 4.154 4.340 0.003 0.000 0.209 175 L C 2.330 179.050 176.870 -0.249 0.000 1.071 175 L CA 0.957 55.489 54.840 -0.512 0.000 0.746 175 L CB -0.370 41.314 42.059 -0.624 0.000 0.890 175 L HN -0.032 nan 8.230 nan 0.000 0.432 176 V N 0.455 120.297 119.914 -0.121 0.000 2.252 176 V HA -0.443 3.679 4.120 0.003 0.000 0.255 176 V C 2.045 178.109 176.094 -0.049 0.000 1.071 176 V CA 2.561 64.823 62.300 -0.064 0.000 1.050 176 V CB -0.569 31.249 31.823 -0.008 0.000 0.654 176 V HN 0.542 nan 8.190 nan 0.000 0.448 177 D N -0.677 119.714 120.400 -0.015 0.000 2.097 177 D HA -0.165 4.477 4.640 0.003 0.000 0.195 177 D C 2.343 178.638 176.300 -0.008 0.000 0.989 177 D CA 1.619 55.623 54.000 0.007 0.000 0.827 177 D CB -0.319 40.508 40.800 0.044 0.000 0.966 177 D HN 0.497 nan 8.370 nan 0.000 0.456 178 S N -0.216 115.470 115.700 -0.024 0.000 2.400 178 S HA -0.325 4.147 4.470 0.003 0.000 0.234 178 S C 1.909 176.469 174.600 -0.067 0.000 1.049 178 S CA 1.578 59.753 58.200 -0.042 0.000 1.039 178 S CB -0.329 62.765 63.200 -0.176 0.000 0.856 178 S HN 0.314 nan 8.310 nan 0.000 0.465 179 M N 0.409 119.952 119.600 -0.095 0.000 2.160 179 M HA 0.056 4.537 4.480 0.003 0.000 0.264 179 M C 2.336 178.612 176.300 -0.040 0.000 1.073 179 M CA 1.644 56.899 55.300 -0.075 0.000 1.142 179 M CB -0.266 32.281 32.600 -0.088 0.000 1.358 179 M HN 0.365 nan 8.290 nan 0.000 0.422 180 K N 0.319 120.701 120.400 -0.030 0.000 1.973 180 K HA -0.191 4.131 4.320 0.003 0.000 0.212 180 K C 1.627 178.223 176.600 -0.007 0.000 1.047 180 K CA 1.934 58.212 56.287 -0.015 0.000 0.937 180 K CB -0.269 32.227 32.500 -0.007 0.000 0.721 180 K HN 0.399 nan 8.250 nan 0.000 0.440 181 E N -0.939 119.261 120.200 -0.000 0.000 2.401 181 E HA -0.110 4.242 4.350 0.003 0.000 0.199 181 E C 0.918 177.521 176.600 0.006 0.000 1.023 181 E CA 0.603 57.008 56.400 0.008 0.000 0.859 181 E CB -0.030 29.681 29.700 0.019 0.000 0.780 181 E HN 0.730 nan 8.360 nan 0.000 0.523 182 G N 1.530 110.328 108.800 -0.003 0.000 2.205 182 G HA2 -0.267 3.695 3.960 0.003 0.000 0.261 182 G HA3 -0.267 3.695 3.960 0.003 0.000 0.261 182 G C 0.561 175.464 174.900 0.005 0.000 0.980 182 G CA 0.301 45.399 45.100 -0.003 0.000 0.632 182 G HN 0.030 nan 8.290 nan 0.000 0.533 183 K N 1.410 121.820 120.400 0.018 0.000 2.231 183 K HA 0.474 4.796 4.320 0.003 0.000 0.255 183 K C 1.358 177.990 176.600 0.054 0.000 1.108 183 K CA -1.067 55.241 56.287 0.036 0.000 0.997 183 K CB 0.282 32.810 32.500 0.047 0.000 1.549 183 K HN 0.140 nan 8.250 nan 0.000 0.419 184 L N 2.978 124.221 121.223 0.033 0.000 2.093 184 L HA -0.107 4.235 4.340 0.003 0.000 0.208 184 L C 1.150 178.093 176.870 0.122 0.000 1.085 184 L CA 1.484 56.344 54.840 0.033 0.000 0.755 184 L CB -0.310 41.747 42.059 -0.003 0.000 0.904 184 L HN 0.553 nan 8.230 nan 0.000 0.435 185 N N 0.365 119.123 118.700 0.095 0.000 2.025 185 N HA -0.227 4.515 4.740 0.003 0.000 0.194 185 N C 1.555 177.143 175.510 0.130 0.000 1.044 185 N CA 1.502 54.615 53.050 0.104 0.000 0.851 185 N CB -0.176 38.349 38.487 0.064 0.000 1.036 185 N HN 0.418 nan 8.380 nan 0.000 0.422 186 E N 0.124 120.391 120.200 0.111 0.000 2.136 186 E HA -0.246 4.106 4.350 0.003 0.000 0.208 186 E C 1.822 178.510 176.600 0.147 0.000 1.035 186 E CA 1.217 57.677 56.400 0.100 0.000 0.838 186 E CB -0.330 29.423 29.700 0.088 0.000 0.748 186 E HN 0.327 nan 8.360 nan 0.000 0.459 187 F N 1.341 121.328 119.950 0.062 0.000 2.051 187 F HA -0.178 4.351 4.527 0.003 0.000 0.296 187 F C 2.473 178.383 175.800 0.182 0.000 1.122 187 F CA 1.618 59.695 58.000 0.128 0.000 1.201 187 F CB -0.011 39.025 39.000 0.061 0.000 0.978 187 F HN -0.209 nan 8.300 nan 0.000 0.472 188 R N 0.086 120.843 120.500 0.428 0.000 2.120 188 R HA -0.144 4.198 4.340 0.003 0.000 0.234 188 R C 2.065 178.449 176.300 0.141 0.000 1.123 188 R CA 1.356 57.633 56.100 0.297 0.000 0.975 188 R CB -0.361 30.093 30.300 0.258 0.000 0.866 188 R HN 0.368 nan 8.270 nan 0.000 0.446 189 E N 0.738 120.992 120.200 0.091 0.000 2.072 189 E HA -0.194 4.158 4.350 0.003 0.000 0.191 189 E C 1.776 178.356 176.600 -0.032 0.000 0.985 189 E CA 1.026 57.445 56.400 0.031 0.000 0.801 189 E CB -0.074 29.639 29.700 0.022 0.000 0.750 189 E HN 0.300 nan 8.360 nan 0.000 0.452 190 K N 0.050 120.393 120.400 -0.095 0.000 2.057 190 K HA -0.133 4.189 4.320 0.003 0.000 0.206 190 K C 1.109 177.463 176.600 -0.411 0.000 1.050 190 K CA 1.113 57.227 56.287 -0.288 0.000 0.935 190 K CB -0.068 32.180 32.500 -0.420 0.000 0.715 190 K HN 0.098 nan 8.250 nan 0.000 0.439 191 Y N -0.093 120.103 120.300 -0.172 0.000 2.571 191 Y HA 0.238 4.790 4.550 0.003 0.000 0.275 191 Y C 1.287 177.189 175.900 0.005 0.000 1.179 191 Y CA -0.367 57.678 58.100 -0.092 0.000 1.242 191 Y CB 0.663 39.052 38.460 -0.118 0.000 1.126 191 Y HN 0.050 nan 8.280 nan 0.000 0.524 192 R N -1.619 118.939 120.500 0.096 0.000 5.102 192 R HA 0.090 4.432 4.340 0.003 0.000 0.103 192 R C 1.586 177.908 176.300 0.037 0.000 0.765 192 R CA -0.041 56.112 56.100 0.087 0.000 0.959 192 R CB -0.290 30.081 30.300 0.119 0.000 1.436 192 R HN -0.157 nan 8.270 nan 0.000 0.396 193 K N 2.468 122.889 120.400 0.034 0.000 2.127 193 K HA -0.108 4.214 4.320 0.003 0.000 0.208 193 K C 0.677 177.273 176.600 -0.006 0.000 1.047 193 K CA 1.736 58.032 56.287 0.016 0.000 0.927 193 K CB 0.054 32.565 32.500 0.018 0.000 0.716 193 K HN 0.067 nan 8.250 nan 0.000 0.450 194 K N 0.644 121.028 120.400 -0.027 0.000 2.681 194 K HA 0.169 4.491 4.320 0.003 0.000 0.211 194 K C -0.862 175.706 176.600 -0.054 0.000 1.075 194 K CA -0.106 56.154 56.287 -0.045 0.000 1.141 194 K CB 0.821 33.281 32.500 -0.066 0.000 0.896 194 K HN 0.108 nan 8.250 nan 0.000 0.470 195 V N -2.821 117.072 119.914 -0.035 0.000 2.888 195 V HA 0.386 4.508 4.120 0.003 0.000 0.309 195 V C -0.630 175.451 176.094 -0.021 0.000 1.114 195 V CA -0.814 61.468 62.300 -0.032 0.000 0.940 195 V CB 2.250 34.059 31.823 -0.024 0.000 1.021 195 V HN -0.003 nan 8.190 nan 0.000 0.426 196 D N 2.520 122.906 120.400 -0.023 0.000 2.455 196 D HA 0.314 4.956 4.640 0.003 0.000 0.228 196 D C 0.043 176.327 176.300 -0.027 0.000 1.070 196 D CA 0.628 54.613 54.000 -0.025 0.000 0.881 196 D CB 1.730 42.515 40.800 -0.024 0.000 1.087 196 D HN 0.415 nan 8.370 nan 0.000 0.498 197 I N 2.122 122.681 120.570 -0.019 0.000 2.512 197 I HA 0.268 4.440 4.170 0.003 0.000 0.287 197 I C -1.707 174.409 176.117 -0.001 0.000 1.069 197 I CA -0.654 60.638 61.300 -0.013 0.000 1.056 197 I CB 2.345 40.345 38.000 -0.001 0.000 1.229 197 I HN -0.142 nan 8.210 nan 0.000 0.429 198 L N 8.724 129.944 121.223 -0.005 0.000 2.319 198 L HA 0.539 4.881 4.340 0.003 0.000 0.281 198 L C -1.670 175.202 176.870 0.003 0.000 1.005 198 L CA -0.639 54.208 54.840 0.011 0.000 0.828 198 L CB 1.569 43.638 42.059 0.017 0.000 1.227 198 L HN 0.477 nan 8.230 nan 0.000 0.415 199 L N 6.712 127.947 121.223 0.021 0.000 2.276 199 L HA 0.513 4.855 4.340 0.003 0.000 0.286 199 L C -0.344 176.479 176.870 -0.078 0.000 1.024 199 L CA -0.392 54.459 54.840 0.020 0.000 0.826 199 L CB 1.555 43.699 42.059 0.142 0.000 1.211 199 L HN 0.506 nan 8.230 nan 0.000 0.422 200 I N 2.012 122.515 120.570 -0.110 0.000 2.339 200 I HA 0.332 4.504 4.170 0.003 0.000 0.290 200 I C -0.085 175.929 176.117 -0.172 0.000 0.994 200 I CA -0.365 60.826 61.300 -0.181 0.000 1.191 200 I CB 1.554 39.449 38.000 -0.175 0.000 1.343 200 I HN 0.506 nan 8.210 nan 0.000 0.458 201 D N 4.834 125.113 120.400 -0.203 0.000 2.387 201 D HA 0.091 4.733 4.640 0.003 0.000 0.255 201 D C -0.286 175.965 176.300 -0.080 0.000 1.081 201 D CA -0.076 53.859 54.000 -0.108 0.000 0.994 201 D CB 1.082 41.864 40.800 -0.030 0.000 1.127 201 D HN 0.490 nan 8.370 nan 0.000 0.513 202 D N 0.967 121.340 120.400 -0.046 0.000 3.164 202 D HA -0.155 4.487 4.640 0.003 0.000 0.200 202 D C 0.893 177.228 176.300 0.059 0.000 1.222 202 D CA 0.226 54.230 54.000 0.005 0.000 0.871 202 D CB -0.223 40.603 40.800 0.044 0.000 0.831 202 D HN 0.093 nan 8.370 nan 0.000 0.389 203 V N 1.724 121.651 119.914 0.022 0.000 3.461 203 V HA -0.216 3.906 4.120 0.003 0.000 0.267 203 V C 1.889 178.136 176.094 0.255 0.000 1.186 203 V CA 1.423 63.802 62.300 0.132 0.000 1.154 203 V CB 0.155 31.995 31.823 0.029 0.000 0.802 203 V HN 0.342 nan 8.190 nan 0.000 0.474 204 Q N -0.919 118.987 119.800 0.177 0.000 2.500 204 Q HA -0.129 4.213 4.340 0.003 0.000 0.213 204 Q C 1.620 177.785 176.000 0.274 0.000 0.974 204 Q CA 1.325 57.245 55.803 0.195 0.000 0.918 204 Q CB -0.613 28.200 28.738 0.125 0.000 0.980 204 Q HN 0.703 nan 8.270 nan 0.000 0.505 205 F N 0.024 120.074 119.950 0.166 0.000 2.456 205 F HA 0.015 4.543 4.527 0.003 0.000 0.298 205 F C 0.914 176.818 175.800 0.174 0.000 1.104 205 F CA 0.555 58.643 58.000 0.146 0.000 1.435 205 F CB 0.324 39.393 39.000 0.115 0.000 1.078 205 F HN 0.057 nan 8.300 nan 0.000 0.546 206 L N 0.601 122.026 121.223 0.337 0.000 2.599 206 L HA 0.105 4.447 4.340 0.003 0.000 0.230 206 L C 0.602 177.503 176.870 0.052 0.000 1.141 206 L CA 0.220 55.180 54.840 0.200 0.000 0.877 206 L CB -1.049 41.188 42.059 0.296 0.000 1.009 206 L HN -0.040 nan 8.230 nan 0.000 0.447 207 I N 0.122 120.852 120.570 0.267 0.000 2.752 207 I HA 0.054 4.226 4.170 0.003 0.000 0.289 207 I C 1.663 177.769 176.117 -0.019 0.000 1.197 207 I CA 1.029 62.463 61.300 0.222 0.000 1.432 207 I CB -0.075 38.064 38.000 0.233 0.000 1.359 207 I HN 0.478 nan 8.210 nan 0.000 0.571 208 G N 5.315 114.073 108.800 -0.071 0.000 2.458 208 G HA2 -0.286 3.676 3.960 0.003 0.000 0.237 208 G HA3 -0.286 3.676 3.960 0.003 0.000 0.237 208 G C 0.580 175.405 174.900 -0.125 0.000 1.113 208 G CA -0.302 44.744 45.100 -0.090 0.000 0.655 208 G HN 0.555 nan 8.290 nan 0.000 0.513 209 K N 2.885 123.199 120.400 -0.144 0.000 2.989 209 K HA 0.186 4.508 4.320 0.003 0.000 0.264 209 K C 1.869 178.384 176.600 -0.143 0.000 1.228 209 K CA 0.960 57.176 56.287 -0.118 0.000 1.186 209 K CB -0.720 31.733 32.500 -0.078 0.000 1.409 209 K HN 0.741 nan 8.250 nan 0.000 0.271 210 T N -2.297 112.165 114.554 -0.153 0.000 2.822 210 T HA -0.177 4.175 4.350 0.003 0.000 0.270 210 T C 1.975 176.607 174.700 -0.113 0.000 1.064 210 T CA 1.306 63.307 62.100 -0.165 0.000 1.131 210 T CB -0.226 68.558 68.868 -0.140 0.000 0.858 210 T HN 0.418 nan 8.240 nan 0.000 0.483 211 G N 1.676 110.428 108.800 -0.080 0.000 2.552 211 G HA2 -0.188 3.774 3.960 0.003 0.000 0.216 211 G HA3 -0.188 3.774 3.960 0.003 0.000 0.216 211 G C 1.615 176.496 174.900 -0.033 0.000 1.240 211 G CA 1.096 46.162 45.100 -0.056 0.000 0.796 211 G HN 0.445 nan 8.290 nan 0.000 0.568 212 V N 0.781 120.689 119.914 -0.010 0.000 2.282 212 V HA -0.316 3.806 4.120 0.003 0.000 0.249 212 V C 2.928 179.094 176.094 0.121 0.000 1.057 212 V CA 2.474 64.816 62.300 0.070 0.000 1.032 212 V CB -0.811 31.099 31.823 0.146 0.000 0.645 212 V HN 0.465 nan 8.190 nan 0.000 0.447 213 Q N -0.625 119.177 119.800 0.004 0.000 2.197 213 Q HA -0.268 4.073 4.340 0.003 0.000 0.211 213 Q C 2.319 178.329 176.000 0.018 0.000 0.993 213 Q CA 2.340 58.108 55.803 -0.059 0.000 0.883 213 Q CB -0.406 28.147 28.738 -0.309 0.000 0.916 213 Q HN 0.685 nan 8.270 nan 0.000 0.418 214 T N 0.273 114.826 114.554 -0.002 0.000 2.737 214 T HA -0.164 4.188 4.350 0.003 0.000 0.265 214 T C 1.642 176.451 174.700 0.182 0.000 1.038 214 T CA 1.502 63.614 62.100 0.021 0.000 1.144 214 T CB -0.155 68.713 68.868 0.000 0.000 0.866 214 T HN 0.288 nan 8.240 nan 0.000 0.434 215 E N 1.269 121.596 120.200 0.211 0.000 2.106 215 E HA -0.017 4.335 4.350 0.003 0.000 0.192 215 E C 2.048 178.927 176.600 0.465 0.000 0.984 215 E CA 0.833 57.416 56.400 0.304 0.000 0.806 215 E CB -0.682 29.089 29.700 0.118 0.000 0.750 215 E HN 0.410 nan 8.360 nan 0.000 0.458 216 L N -0.286 121.253 121.223 0.527 0.000 2.046 216 L HA -0.150 4.192 4.340 0.003 0.000 0.208 216 L C 2.232 179.315 176.870 0.355 0.000 1.077 216 L CA 1.630 56.764 54.840 0.490 0.000 0.747 216 L CB -0.429 41.824 42.059 0.323 0.000 0.896 216 L HN 0.262 nan 8.230 nan 0.000 0.432 217 F N 0.629 120.640 119.950 0.101 0.000 2.063 217 F HA -0.367 4.162 4.527 0.003 0.000 0.298 217 F C 2.648 178.460 175.800 0.020 0.000 1.109 217 F CA 2.241 60.209 58.000 -0.054 0.000 1.212 217 F CB -0.531 38.305 39.000 -0.273 0.000 0.973 217 F HN 0.244 nan 8.300 nan 0.000 0.480 218 H N -0.640 118.544 119.070 0.190 0.000 2.357 218 H HA -0.078 4.480 4.556 0.003 0.000 0.301 218 H C 2.258 177.663 175.328 0.129 0.000 1.082 218 H CA 1.899 57.996 56.048 0.082 0.000 1.342 218 H CB -1.075 28.801 29.762 0.191 0.000 1.389 218 H HN 0.277 nan 8.280 nan 0.000 0.511 219 T N 1.554 116.320 114.554 0.353 0.000 2.699 219 T HA -0.210 4.142 4.350 0.003 0.000 0.268 219 T C 1.889 176.722 174.700 0.222 0.000 1.036 219 T CA 1.480 63.770 62.100 0.317 0.000 1.147 219 T CB -0.669 68.449 68.868 0.417 0.000 0.862 219 T HN 0.229 nan 8.240 nan 0.000 0.446 220 F N 2.770 122.759 119.950 0.065 0.000 2.046 220 F HA -0.190 4.339 4.527 0.003 0.000 0.297 220 F C 2.310 178.120 175.800 0.015 0.000 1.123 220 F CA 1.454 59.474 58.000 0.034 0.000 1.199 220 F CB -0.321 38.668 39.000 -0.017 0.000 0.972 220 F HN 0.044 nan 8.300 nan 0.000 0.474 221 N N 0.477 119.316 118.700 0.232 0.000 2.094 221 N HA -0.246 4.496 4.740 0.003 0.000 0.191 221 N C 1.859 177.429 175.510 0.100 0.000 1.023 221 N CA 1.746 54.864 53.050 0.114 0.000 0.857 221 N CB -0.617 37.830 38.487 -0.067 0.000 1.013 221 N HN 0.549 nan 8.380 nan 0.000 0.426 222 E N 0.647 120.910 120.200 0.104 0.000 2.072 222 E HA -0.022 4.330 4.350 0.003 0.000 0.190 222 E C 2.123 178.760 176.600 0.061 0.000 0.982 222 E CA 0.353 56.806 56.400 0.088 0.000 0.803 222 E CB 0.071 29.833 29.700 0.104 0.000 0.755 222 E HN 0.244 nan 8.360 nan 0.000 0.453 223 L N 0.428 121.672 121.223 0.035 0.000 2.056 223 L HA -0.204 4.138 4.340 0.003 0.000 0.207 223 L C 2.837 179.679 176.870 -0.047 0.000 1.078 223 L CA 1.201 56.029 54.840 -0.021 0.000 0.749 223 L CB -0.607 41.410 42.059 -0.070 0.000 0.901 223 L HN 0.349 nan 8.230 nan 0.000 0.433 224 H N 0.488 119.456 119.070 -0.169 0.000 2.353 224 H HA -0.166 4.391 4.556 0.003 0.000 0.300 224 H C 1.399 176.699 175.328 -0.047 0.000 1.090 224 H CA 1.658 57.616 56.048 -0.151 0.000 1.327 224 H CB 0.069 29.731 29.762 -0.166 0.000 1.383 224 H HN 0.288 nan 8.280 nan 0.000 0.508 225 D N -0.184 120.343 120.400 0.210 0.000 2.378 225 D HA -0.066 4.576 4.640 0.003 0.000 0.222 225 D C 1.061 177.407 176.300 0.077 0.000 0.980 225 D CA 0.878 54.969 54.000 0.153 0.000 0.907 225 D CB -0.043 40.816 40.800 0.099 0.000 0.899 225 D HN 0.404 nan 8.370 nan 0.000 0.527 226 S N -1.723 114.000 115.700 0.038 0.000 2.741 226 S HA 0.424 4.896 4.470 0.003 0.000 0.247 226 S C 1.446 176.031 174.600 -0.025 0.000 1.050 226 S CA -0.099 58.106 58.200 0.009 0.000 1.025 226 S CB 0.678 63.885 63.200 0.011 0.000 0.897 226 S HN 0.173 nan 8.310 nan 0.000 0.508 227 G N 1.931 110.699 108.800 -0.055 0.000 2.187 227 G HA2 -0.275 3.687 3.960 0.003 0.000 0.261 227 G HA3 -0.275 3.687 3.960 0.003 0.000 0.261 227 G C -0.093 174.737 174.900 -0.117 0.000 1.000 227 G CA 0.054 45.092 45.100 -0.103 0.000 0.718 227 G HN 0.442 nan 8.290 nan 0.000 0.519 228 K N 0.344 120.676 120.400 -0.114 0.000 2.339 228 K HA 0.304 4.625 4.320 0.003 0.000 0.286 228 K C 0.588 177.103 176.600 -0.141 0.000 1.050 228 K CA -0.465 55.761 56.287 -0.100 0.000 0.956 228 K CB 1.197 33.653 32.500 -0.074 0.000 0.990 228 K HN 0.436 nan 8.250 nan 0.000 0.475 229 Q N 3.018 122.759 119.800 -0.098 0.000 2.289 229 Q HA 0.167 4.509 4.340 0.003 0.000 0.273 229 Q C -0.737 175.212 176.000 -0.085 0.000 1.029 229 Q CA 0.501 56.252 55.803 -0.087 0.000 0.896 229 Q CB 0.180 28.899 28.738 -0.033 0.000 1.182 229 Q HN 0.484 nan 8.270 nan 0.000 0.385 230 I N 4.057 124.565 120.570 -0.103 0.000 2.433 230 I HA 0.484 4.656 4.170 0.003 0.000 0.292 230 I C -0.902 175.216 176.117 0.002 0.000 1.001 230 I CA -1.208 60.042 61.300 -0.083 0.000 1.119 230 I CB 2.009 39.888 38.000 -0.202 0.000 1.289 230 I HN 0.297 nan 8.210 nan 0.000 0.438 231 V N 7.044 126.961 119.914 0.006 0.000 2.577 231 V HA 0.509 4.631 4.120 0.003 0.000 0.303 231 V C -0.352 175.715 176.094 -0.046 0.000 1.042 231 V CA -0.403 61.901 62.300 0.006 0.000 0.872 231 V CB 2.217 34.040 31.823 -0.001 0.000 0.998 231 V HN 0.488 nan 8.190 nan 0.000 0.423 232 I N 3.606 124.114 120.570 -0.104 0.000 2.465 232 I HA 0.528 4.699 4.170 0.003 0.000 0.291 232 I C -0.550 175.237 176.117 -0.549 0.000 1.014 232 I CA -0.280 60.843 61.300 -0.295 0.000 1.093 232 I CB 1.959 39.751 38.000 -0.347 0.000 1.267 232 I HN 0.495 nan 8.210 nan 0.000 0.431 233 C N 3.709 122.742 119.300 -0.445 0.000 2.382 233 C HA 0.753 5.215 4.460 0.003 0.000 0.327 233 C C 0.309 175.033 174.990 -0.444 0.000 1.250 233 C CA -0.288 58.477 59.018 -0.422 0.000 1.707 233 C CB 1.265 28.887 27.740 -0.197 0.000 2.272 233 C HN 0.805 nan 8.230 nan 0.000 0.506 234 S N 0.641 116.089 115.700 -0.421 0.000 2.541 234 S HA 0.368 4.840 4.470 0.003 0.000 0.271 234 S C 0.207 174.789 174.600 -0.030 0.000 1.133 234 S CA -0.395 57.667 58.200 -0.230 0.000 0.876 234 S CB 1.210 64.235 63.200 -0.292 0.000 1.105 234 S HN 0.884 nan 8.310 nan 0.000 0.470 235 D N 2.136 122.551 120.400 0.026 0.000 2.349 235 D HA 0.128 4.770 4.640 0.003 0.000 0.224 235 D C 0.510 176.889 176.300 0.131 0.000 1.029 235 D CA 0.296 54.342 54.000 0.075 0.000 0.879 235 D CB 0.146 40.983 40.800 0.063 0.000 0.906 235 D HN 0.191 nan 8.370 nan 0.000 0.528 236 R N 0.294 120.868 120.500 0.123 0.000 2.808 236 R HA 0.338 4.680 4.340 0.003 0.000 0.272 236 R C -0.811 175.507 176.300 0.029 0.000 0.995 236 R CA -0.845 55.314 56.100 0.098 0.000 0.917 236 R CB 1.528 31.847 30.300 0.031 0.000 1.217 236 R HN 0.122 nan 8.270 nan 0.000 0.471 237 E N 2.746 122.787 120.200 -0.265 0.000 2.371 237 E HA 0.253 4.605 4.350 0.003 0.000 0.257 237 E C -1.884 174.552 176.600 -0.274 0.000 1.134 237 E CA -1.618 54.383 56.400 -0.665 0.000 0.919 237 E CB 0.524 29.569 29.700 -1.092 0.000 1.025 237 E HN 0.255 nan 8.360 nan 0.000 0.438 238 P HA -0.279 nan 4.420 nan 0.000 0.216 238 P C 1.239 178.417 177.300 -0.203 0.000 1.167 238 P CA 1.522 64.421 63.100 -0.335 0.000 0.914 238 P CB 0.062 31.471 31.700 -0.486 0.000 0.793 239 Q N -0.131 119.553 119.800 -0.194 0.000 1.998 239 Q HA -0.215 4.127 4.340 0.003 0.000 0.209 239 Q C 1.967 177.909 176.000 -0.097 0.000 1.002 239 Q CA 1.738 57.465 55.803 -0.126 0.000 0.858 239 Q CB -1.342 27.331 28.738 -0.109 0.000 0.932 239 Q HN 0.151 nan 8.270 nan 0.000 0.416 240 K N 0.547 120.887 120.400 -0.100 0.000 2.589 240 K HA 0.015 4.337 4.320 0.003 0.000 0.195 240 K C 0.247 176.816 176.600 -0.051 0.000 1.040 240 K CA 0.118 56.369 56.287 -0.060 0.000 0.950 240 K CB -0.498 31.974 32.500 -0.048 0.000 0.781 240 K HN 0.137 nan 8.250 nan 0.000 0.486 241 L N 1.951 123.118 121.223 -0.092 0.000 2.433 241 L HA 0.026 4.368 4.340 0.003 0.000 0.284 241 L C 0.417 177.290 176.870 0.005 0.000 1.120 241 L CA -0.460 54.301 54.840 -0.131 0.000 0.879 241 L CB 0.138 41.945 42.059 -0.421 0.000 1.232 241 L HN 0.148 nan 8.230 nan 0.000 0.454 242 S N 3.388 119.130 115.700 0.071 0.000 2.584 242 S HA 0.046 4.518 4.470 0.003 0.000 0.270 242 S C 0.494 175.229 174.600 0.223 0.000 1.346 242 S CA -0.466 57.802 58.200 0.113 0.000 1.018 242 S CB 0.564 63.809 63.200 0.076 0.000 0.899 242 S HN 0.746 nan 8.310 nan 0.000 0.542 243 E N 0.084 120.368 120.200 0.141 0.000 2.183 243 E HA -0.221 4.131 4.350 0.003 0.000 0.196 243 E C -1.210 175.474 176.600 0.140 0.000 1.364 243 E CA 0.603 57.062 56.400 0.099 0.000 0.700 243 E CB -1.623 28.104 29.700 0.044 0.000 1.106 243 E HN 0.510 nan 8.360 nan 0.000 0.347 244 F N 0.333 120.263 119.950 -0.033 0.000 2.540 244 F HA 0.195 4.724 4.527 0.003 0.000 0.317 244 F C 0.691 176.432 175.800 -0.099 0.000 1.104 244 F CA -0.729 57.244 58.000 -0.045 0.000 0.913 244 F CB 1.623 40.615 39.000 -0.013 0.000 1.170 244 F HN -0.098 nan 8.300 nan 0.000 0.450 245 Q N 4.179 123.912 119.800 -0.112 0.000 2.244 245 Q HA -0.038 4.304 4.340 0.003 0.000 0.276 245 Q C 0.701 176.619 176.000 -0.136 0.000 1.122 245 Q CA 0.132 55.838 55.803 -0.162 0.000 0.920 245 Q CB 0.503 29.074 28.738 -0.277 0.000 1.186 245 Q HN 0.621 nan 8.270 nan 0.000 0.393 246 D N 3.286 123.614 120.400 -0.120 0.000 2.191 246 D HA -0.277 4.365 4.640 0.003 0.000 0.190 246 D C 1.794 177.995 176.300 -0.165 0.000 1.007 246 D CA 1.980 55.907 54.000 -0.121 0.000 0.865 246 D CB 0.040 40.778 40.800 -0.103 0.000 0.929 246 D HN 0.640 nan 8.370 nan 0.000 0.447 247 R N 0.826 121.198 120.500 -0.213 0.000 2.105 247 R HA -0.092 4.249 4.340 0.003 0.000 0.239 247 R C 2.611 178.847 176.300 -0.108 0.000 1.135 247 R CA 0.911 56.898 56.100 -0.187 0.000 0.967 247 R CB -0.836 29.211 30.300 -0.422 0.000 0.861 247 R HN 0.221 nan 8.270 nan 0.000 0.442 248 L N 1.183 122.277 121.223 -0.215 0.000 1.988 248 L HA -0.142 4.200 4.340 0.003 0.000 0.207 248 L C 2.505 178.899 176.870 -0.793 0.000 1.071 248 L CA 1.301 55.949 54.840 -0.319 0.000 0.744 248 L CB -0.272 41.630 42.059 -0.261 0.000 0.893 248 L HN 0.103 nan 8.230 nan 0.000 0.433 249 V N 0.198 119.760 119.914 -0.587 0.000 2.250 249 V HA -0.351 3.771 4.120 0.003 0.000 0.250 249 V C 2.667 178.523 176.094 -0.397 0.000 1.060 249 V CA 2.206 64.180 62.300 -0.544 0.000 1.030 249 V CB -1.099 30.598 31.823 -0.211 0.000 0.643 249 V HN 0.691 nan 8.190 nan 0.000 0.445 250 S N -0.192 115.348 115.700 -0.268 0.000 2.469 250 S HA -0.171 4.301 4.470 0.003 0.000 0.238 250 S C 1.953 176.439 174.600 -0.190 0.000 0.998 250 S CA 0.891 58.985 58.200 -0.177 0.000 0.957 250 S CB -0.415 62.715 63.200 -0.117 0.000 0.764 250 S HN 0.496 nan 8.310 nan 0.000 0.514 251 R N 0.139 120.435 120.500 -0.341 0.000 2.119 251 R HA 0.165 4.507 4.340 0.003 0.000 0.222 251 R C 1.595 177.791 176.300 -0.174 0.000 1.088 251 R CA 0.695 56.519 56.100 -0.459 0.000 0.984 251 R CB -0.722 28.966 30.300 -1.019 0.000 0.884 251 R HN 0.482 nan 8.270 nan 0.000 0.447 252 F N 1.631 121.425 119.950 -0.260 0.000 2.216 252 F HA -0.090 4.439 4.527 0.003 0.000 0.300 252 F C 2.209 177.887 175.800 -0.203 0.000 1.085 252 F CA 0.917 58.794 58.000 -0.204 0.000 1.326 252 F CB -0.665 38.026 39.000 -0.516 0.000 1.027 252 F HN 0.072 nan 8.300 nan 0.000 0.497 253 Q N -0.314 119.484 119.800 -0.003 0.000 2.354 253 Q HA -0.043 4.299 4.340 0.003 0.000 0.203 253 Q C 1.849 177.889 176.000 0.067 0.000 0.933 253 Q CA 0.654 56.448 55.803 -0.016 0.000 0.901 253 Q CB -0.274 28.426 28.738 -0.064 0.000 1.007 253 Q HN 0.510 nan 8.270 nan 0.000 0.495 254 M N -1.221 118.437 119.600 0.097 0.000 2.818 254 M HA 0.161 4.643 4.480 0.003 0.000 0.226 254 M C 0.604 177.030 176.300 0.209 0.000 1.050 254 M CA 0.630 56.012 55.300 0.137 0.000 1.059 254 M CB -0.110 32.569 32.600 0.132 0.000 1.634 254 M HN -0.003 nan 8.290 nan 0.000 0.545 255 G N 0.649 109.574 108.800 0.208 0.000 3.039 255 G HA2 0.586 4.548 3.960 0.003 0.000 0.202 255 G HA3 0.586 4.548 3.960 0.003 0.000 0.202 255 G C -1.210 173.800 174.900 0.183 0.000 1.151 255 G CA -1.041 44.195 45.100 0.227 0.000 0.836 255 G HN 0.211 nan 8.290 nan 0.000 0.598 256 L N 0.855 122.186 121.223 0.181 0.000 2.326 256 L HA 0.540 4.882 4.340 0.003 0.000 0.278 256 L C -0.621 176.370 176.870 0.201 0.000 1.092 256 L CA -0.674 54.253 54.840 0.146 0.000 0.810 256 L CB 1.589 43.683 42.059 0.058 0.000 1.153 256 L HN 0.098 nan 8.230 nan 0.000 0.439 257 V N 2.419 122.474 119.914 0.234 0.000 2.398 257 V HA 0.573 4.695 4.120 0.003 0.000 0.282 257 V C 0.036 176.350 176.094 0.368 0.000 1.014 257 V CA -0.532 61.957 62.300 0.314 0.000 0.838 257 V CB 1.179 33.151 31.823 0.248 0.000 1.018 257 V HN 0.834 nan 8.190 nan 0.000 0.432 258 A N 4.047 127.031 122.820 0.273 0.000 2.337 258 A HA 0.845 5.167 4.320 0.003 0.000 0.329 258 A C -0.389 177.228 177.584 0.055 0.000 1.146 258 A CA -0.770 51.375 52.037 0.180 0.000 0.800 258 A CB 1.558 20.422 19.000 -0.226 0.000 1.220 258 A HN 0.732 nan 8.150 nan 0.000 0.472 259 K N 3.054 123.419 120.400 -0.057 0.000 2.274 259 K HA 0.622 4.944 4.320 0.003 0.000 0.262 259 K C -1.467 174.977 176.600 -0.260 0.000 0.961 259 K CA -0.437 55.537 56.287 -0.522 0.000 0.833 259 K CB 0.807 32.932 32.500 -0.624 0.000 1.102 259 K HN 0.701 nan 8.250 nan 0.000 0.436 260 L N 3.682 124.739 121.223 -0.277 0.000 2.334 260 L HA 0.364 4.706 4.340 0.003 0.000 0.277 260 L C -0.065 176.741 176.870 -0.107 0.000 1.075 260 L CA -0.302 54.471 54.840 -0.113 0.000 0.804 260 L CB 1.343 43.364 42.059 -0.064 0.000 1.174 260 L HN 0.692 nan 8.230 nan 0.000 0.438 261 E N 3.460 123.632 120.200 -0.048 0.000 2.317 261 E HA 0.384 4.736 4.350 0.003 0.000 0.270 261 E C -2.492 174.092 176.600 -0.027 0.000 0.885 261 E CA -2.023 54.355 56.400 -0.036 0.000 0.760 261 E CB 1.932 31.618 29.700 -0.023 0.000 1.227 261 E HN 0.332 nan 8.360 nan 0.000 0.434 262 P HA 0.019 nan 4.420 nan 0.000 0.264 262 P C -2.326 174.951 177.300 -0.037 0.000 1.183 262 P CA -0.660 62.421 63.100 -0.031 0.000 0.763 262 P CB -0.215 31.472 31.700 -0.022 0.000 0.807 263 P HA 0.110 nan 4.420 nan 0.000 0.274 263 P C -0.441 176.828 177.300 -0.052 0.000 1.246 263 P CA -0.074 62.989 63.100 -0.062 0.000 0.795 263 P CB 0.528 32.171 31.700 -0.095 0.000 1.006 264 D N -1.338 119.032 120.400 -0.049 0.000 2.411 264 D HA 0.038 4.680 4.640 0.003 0.000 0.251 264 D C 1.213 177.482 176.300 -0.051 0.000 1.201 264 D CA -0.548 53.426 54.000 -0.043 0.000 0.996 264 D CB 0.362 41.140 40.800 -0.036 0.000 1.101 264 D HN 0.517 nan 8.370 nan 0.000 0.504 265 E N -0.366 119.806 120.200 -0.047 0.000 2.058 265 E HA -0.349 4.003 4.350 0.003 0.000 0.194 265 E C 1.638 178.208 176.600 -0.051 0.000 0.997 265 E CA 1.499 57.868 56.400 -0.051 0.000 0.801 265 E CB -0.006 29.666 29.700 -0.047 0.000 0.746 265 E HN 0.673 nan 8.360 nan 0.000 0.450 266 E N -0.531 119.642 120.200 -0.044 0.000 2.049 266 E HA -0.211 4.141 4.350 0.003 0.000 0.198 266 E C 1.919 178.486 176.600 -0.054 0.000 1.007 266 E CA 2.092 58.466 56.400 -0.043 0.000 0.809 266 E CB -0.121 29.557 29.700 -0.037 0.000 0.749 266 E HN 0.222 nan 8.360 nan 0.000 0.450 267 T N 0.328 114.845 114.554 -0.063 0.000 2.867 267 T HA -0.096 4.256 4.350 0.003 0.000 0.268 267 T C 1.818 176.460 174.700 -0.096 0.000 1.057 267 T CA 1.079 63.129 62.100 -0.083 0.000 1.136 267 T CB -0.216 68.598 68.868 -0.089 0.000 0.874 267 T HN 0.169 nan 8.240 nan 0.000 0.466 268 R N 1.059 121.508 120.500 -0.084 0.000 2.081 268 R HA -0.042 4.300 4.340 0.003 0.000 0.235 268 R C 2.338 178.590 176.300 -0.079 0.000 1.131 268 R CA 1.297 57.345 56.100 -0.086 0.000 0.960 268 R CB -0.018 30.237 30.300 -0.075 0.000 0.856 268 R HN 0.313 nan 8.270 nan 0.000 0.436 269 K N -0.488 119.872 120.400 -0.066 0.000 2.097 269 K HA -0.073 4.249 4.320 0.003 0.000 0.206 269 K C 2.110 178.676 176.600 -0.057 0.000 1.049 269 K CA 1.707 57.961 56.287 -0.055 0.000 0.933 269 K CB -0.023 32.451 32.500 -0.043 0.000 0.717 269 K HN 0.068 nan 8.250 nan 0.000 0.442 270 S N 1.155 116.815 115.700 -0.067 0.000 2.383 270 S HA -0.052 4.420 4.470 0.003 0.000 0.227 270 S C 1.926 176.474 174.600 -0.086 0.000 1.026 270 S CA 0.897 59.054 58.200 -0.071 0.000 0.981 270 S CB -0.149 63.004 63.200 -0.080 0.000 0.818 270 S HN 0.207 nan 8.310 nan 0.000 0.472 271 I N 1.536 122.040 120.570 -0.109 0.000 2.252 271 I HA -0.172 4.000 4.170 0.003 0.000 0.245 271 I C 2.686 178.753 176.117 -0.084 0.000 1.102 271 I CA 1.036 62.260 61.300 -0.128 0.000 1.385 271 I CB -0.484 37.419 38.000 -0.163 0.000 1.064 271 I HN 0.260 nan 8.210 nan 0.000 0.414 272 A N 0.617 123.395 122.820 -0.071 0.000 1.933 272 A HA -0.212 4.110 4.320 0.003 0.000 0.218 272 A C 2.410 179.968 177.584 -0.043 0.000 1.175 272 A CA 1.480 53.485 52.037 -0.053 0.000 0.628 272 A CB -0.542 18.428 19.000 -0.051 0.000 0.814 272 A HN 0.300 nan 8.150 nan 0.000 0.444 273 R N -0.919 119.556 120.500 -0.042 0.000 2.062 273 R HA -0.097 4.245 4.340 0.003 0.000 0.229 273 R C 2.193 178.474 176.300 -0.031 0.000 1.128 273 R CA 1.631 57.712 56.100 -0.031 0.000 0.960 273 R CB -0.142 30.141 30.300 -0.029 0.000 0.855 273 R HN 0.384 nan 8.270 nan 0.000 0.432 274 K N 0.279 120.657 120.400 -0.037 0.000 2.288 274 K HA -0.043 4.279 4.320 0.003 0.000 0.201 274 K C 1.797 178.382 176.600 -0.026 0.000 1.048 274 K CA 1.050 57.320 56.287 -0.028 0.000 0.956 274 K CB 0.019 32.501 32.500 -0.031 0.000 0.746 274 K HN 0.023 nan 8.250 nan 0.000 0.461 275 M N -0.346 119.236 119.600 -0.031 0.000 2.156 275 M HA -0.034 4.447 4.480 0.003 0.000 0.264 275 M C 1.604 177.879 176.300 -0.042 0.000 1.067 275 M CA 1.284 56.569 55.300 -0.024 0.000 1.131 275 M CB -0.037 32.548 32.600 -0.024 0.000 1.368 275 M HN 0.162 nan 8.290 nan 0.000 0.416 276 L N -0.269 120.929 121.223 -0.040 0.000 1.989 276 L HA -0.272 4.070 4.340 0.003 0.000 0.211 276 L C 2.226 179.056 176.870 -0.068 0.000 1.071 276 L CA 1.648 56.464 54.840 -0.041 0.000 0.749 276 L CB -0.673 41.373 42.059 -0.022 0.000 0.890 276 L HN 0.349 nan 8.230 nan 0.000 0.431 277 E N 0.241 120.403 120.200 -0.062 0.000 2.048 277 E HA -0.299 4.053 4.350 0.003 0.000 0.202 277 E C 2.149 178.598 176.600 -0.252 0.000 1.021 277 E CA 1.850 58.199 56.400 -0.085 0.000 0.825 277 E CB -0.310 29.365 29.700 -0.043 0.000 0.756 277 E HN 0.462 nan 8.360 nan 0.000 0.454 278 I N 1.195 121.641 120.570 -0.208 0.000 2.300 278 I HA -0.258 3.914 4.170 0.003 0.000 0.252 278 I C 1.912 177.772 176.117 -0.428 0.000 1.119 278 I CA 1.096 62.228 61.300 -0.280 0.000 1.384 278 I CB -0.253 37.677 38.000 -0.116 0.000 1.062 278 I HN 0.083 nan 8.210 nan 0.000 0.426 279 E N -0.488 119.545 120.200 -0.279 0.000 2.474 279 E HA -0.010 4.342 4.350 0.003 0.000 0.195 279 E C -0.045 176.503 176.600 -0.087 0.000 1.039 279 E CA 0.009 56.308 56.400 -0.169 0.000 0.881 279 E CB -0.072 29.592 29.700 -0.060 0.000 0.970 279 E HN 0.449 nan 8.360 nan 0.000 0.486 280 H N -0.866 118.204 119.070 0.001 0.000 2.741 280 H HA -0.167 4.391 4.556 0.003 0.000 0.305 280 H C 0.755 176.084 175.328 0.001 0.000 1.169 280 H CA 1.031 57.079 56.048 0.001 0.000 1.144 280 H CB -1.873 27.888 29.762 -0.002 0.000 1.397 280 H HN 0.252 nan 8.280 nan 0.000 0.409 281 G N -0.342 108.494 108.800 0.059 0.000 2.583 281 G HA2 0.535 4.497 3.960 0.003 0.000 0.280 281 G HA3 0.535 4.497 3.960 0.003 0.000 0.280 281 G C -0.347 174.574 174.900 0.034 0.000 1.376 281 G CA -0.042 45.084 45.100 0.044 0.000 1.043 281 G HN 0.278 nan 8.290 nan 0.000 0.538 282 E N -1.518 118.697 120.200 0.026 0.000 2.431 282 E HA 0.445 4.797 4.350 0.003 0.000 0.287 282 E C -2.024 174.587 176.600 0.018 0.000 1.032 282 E CA -0.575 55.837 56.400 0.021 0.000 0.839 282 E CB 1.514 31.228 29.700 0.024 0.000 1.218 282 E HN 0.381 nan 8.360 nan 0.000 0.424 283 L N 2.649 123.880 121.223 0.013 0.000 2.469 283 L HA 0.554 4.896 4.340 0.003 0.000 0.256 283 L C -2.481 174.395 176.870 0.010 0.000 1.006 283 L CA -2.187 52.661 54.840 0.013 0.000 0.832 283 L CB 2.378 44.442 42.059 0.008 0.000 1.421 283 L HN 0.490 nan 8.230 nan 0.000 0.410 284 P HA 0.044 nan 4.420 nan 0.000 0.268 284 P C -0.006 177.299 177.300 0.009 0.000 1.204 284 P CA -0.344 62.760 63.100 0.007 0.000 0.768 284 P CB 0.423 32.124 31.700 0.002 0.000 0.842 285 E N 2.382 122.587 120.200 0.008 0.000 2.527 285 E HA -0.179 4.173 4.350 0.003 0.000 0.204 285 E C -0.166 176.444 176.600 0.015 0.000 1.132 285 E CA 1.092 57.498 56.400 0.009 0.000 0.905 285 E CB -0.405 29.298 29.700 0.006 0.000 0.875 285 E HN 0.584 nan 8.360 nan 0.000 0.548 286 E N -0.531 119.680 120.200 0.019 0.000 2.536 286 E HA 0.098 4.450 4.350 0.003 0.000 0.220 286 E C 1.657 178.288 176.600 0.051 0.000 0.876 286 E CA 0.073 56.490 56.400 0.029 0.000 1.190 286 E CB 0.555 30.262 29.700 0.012 0.000 1.191 286 E HN 0.024 nan 8.360 nan 0.000 0.557 287 V N 1.227 121.162 119.914 0.036 0.000 2.426 287 V HA -0.044 4.078 4.120 0.003 0.000 0.242 287 V C 2.158 178.302 176.094 0.084 0.000 1.036 287 V CA 0.966 63.297 62.300 0.051 0.000 1.044 287 V CB -0.250 31.577 31.823 0.007 0.000 0.688 287 V HN 0.254 nan 8.190 nan 0.000 0.462 288 L N 0.441 121.690 121.223 0.042 0.000 1.997 288 L HA -0.307 4.035 4.340 0.003 0.000 0.216 288 L C 2.397 179.285 176.870 0.031 0.000 1.074 288 L CA 2.416 57.270 54.840 0.024 0.000 0.763 288 L CB -0.452 41.611 42.059 0.007 0.000 0.890 288 L HN 0.405 nan 8.230 nan 0.000 0.434 289 N N -0.205 118.520 118.700 0.041 0.000 2.005 289 N HA -0.309 4.433 4.740 0.003 0.000 0.199 289 N C 1.591 177.131 175.510 0.050 0.000 1.054 289 N CA 2.085 55.157 53.050 0.036 0.000 0.864 289 N CB -0.822 37.694 38.487 0.048 0.000 1.063 289 N HN 0.424 nan 8.380 nan 0.000 0.428 290 F N 1.173 121.105 119.950 -0.029 0.000 2.111 290 F HA -0.269 4.259 4.527 0.003 0.000 0.300 290 F C 2.017 177.797 175.800 -0.034 0.000 1.088 290 F CA 1.306 59.288 58.000 -0.029 0.000 1.243 290 F CB -0.397 38.584 39.000 -0.031 0.000 0.996 290 F HN -0.116 nan 8.300 nan 0.000 0.483 291 V N 0.250 120.188 119.914 0.040 0.000 2.270 291 V HA -0.230 3.892 4.120 0.003 0.000 0.245 291 V C 2.586 178.599 176.094 -0.135 0.000 1.043 291 V CA 1.773 64.032 62.300 -0.068 0.000 1.014 291 V CB -1.462 30.361 31.823 0.000 0.000 0.645 291 V HN 0.459 nan 8.190 nan 0.000 0.447 292 A N -1.128 121.639 122.820 -0.088 0.000 2.248 292 A HA -0.096 4.226 4.320 0.003 0.000 0.210 292 A C 1.928 179.448 177.584 -0.107 0.000 1.174 292 A CA 1.178 53.163 52.037 -0.086 0.000 0.750 292 A CB -0.381 18.583 19.000 -0.060 0.000 0.780 292 A HN 0.667 nan 8.150 nan 0.000 0.478 293 E N -1.337 118.765 120.200 -0.162 0.000 2.485 293 E HA 0.072 4.424 4.350 0.003 0.000 0.213 293 E C 0.294 176.757 176.600 -0.229 0.000 0.923 293 E CA -0.082 56.216 56.400 -0.170 0.000 1.054 293 E CB 0.329 29.935 29.700 -0.155 0.000 1.077 293 E HN 0.530 nan 8.360 nan 0.000 0.509 294 N N 0.132 118.636 118.700 -0.328 0.000 2.143 294 N HA 0.073 4.815 4.740 0.003 0.000 0.222 294 N C -0.339 175.059 175.510 -0.187 0.000 1.264 294 N CA 0.245 53.100 53.050 -0.325 0.000 0.897 294 N CB 2.224 40.335 38.487 -0.626 0.000 1.092 294 N HN -0.137 nan 8.380 nan 0.000 0.516 295 V N 3.214 123.045 119.914 -0.139 0.000 2.204 295 V HA 0.125 4.247 4.120 0.003 0.000 0.264 295 V C 0.012 176.085 176.094 -0.035 0.000 1.106 295 V CA -0.307 61.971 62.300 -0.038 0.000 0.947 295 V CB 0.583 32.393 31.823 -0.023 0.000 1.164 295 V HN 0.126 nan 8.190 nan 0.000 0.461 296 D N -0.807 119.572 120.400 -0.035 0.000 2.395 296 D HA 0.016 4.658 4.640 0.003 0.000 0.213 296 D C 0.809 177.101 176.300 -0.014 0.000 1.110 296 D CA -0.153 53.827 54.000 -0.033 0.000 0.835 296 D CB 0.375 41.147 40.800 -0.047 0.000 0.965 296 D HN 0.333 nan 8.370 nan 0.000 0.505 297 D N 1.411 121.813 120.400 0.004 0.000 2.119 297 D HA -0.098 4.544 4.640 0.003 0.000 0.199 297 D C 0.935 177.239 176.300 0.007 0.000 0.987 297 D CA 1.224 55.229 54.000 0.009 0.000 0.858 297 D CB -0.110 40.703 40.800 0.022 0.000 1.008 297 D HN 0.436 nan 8.370 nan 0.000 0.450 298 N N -0.795 117.916 118.700 0.017 0.000 2.831 298 N HA 0.160 4.902 4.740 0.003 0.000 0.276 298 N C 0.536 176.054 175.510 0.015 0.000 1.416 298 N CA -0.579 52.478 53.050 0.011 0.000 0.799 298 N CB 1.616 40.115 38.487 0.020 0.000 1.554 298 N HN -0.029 nan 8.380 nan 0.000 0.541 299 L N -0.332 120.893 121.223 0.003 0.000 2.492 299 L HA 0.136 4.478 4.340 0.003 0.000 0.223 299 L C 2.636 179.526 176.870 0.035 0.000 1.132 299 L CA 0.331 55.171 54.840 -0.000 0.000 0.850 299 L CB -0.274 41.765 42.059 -0.034 0.000 0.966 299 L HN 0.592 nan 8.230 nan 0.000 0.454 300 R N 0.835 121.367 120.500 0.053 0.000 2.075 300 R HA -0.108 4.234 4.340 0.003 0.000 0.232 300 R C 2.387 178.754 176.300 0.112 0.000 1.126 300 R CA 1.238 57.386 56.100 0.080 0.000 0.963 300 R CB 0.067 30.413 30.300 0.076 0.000 0.858 300 R HN 0.254 nan 8.270 nan 0.000 0.435 301 R N 0.323 120.901 120.500 0.130 0.000 2.090 301 R HA -0.035 4.307 4.340 0.003 0.000 0.228 301 R C 2.397 178.804 176.300 0.179 0.000 1.110 301 R CA 0.947 57.194 56.100 0.244 0.000 0.973 301 R CB -0.431 30.015 30.300 0.242 0.000 0.869 301 R HN 0.257 nan 8.270 nan 0.000 0.440 302 L N 1.190 122.457 121.223 0.074 0.000 1.990 302 L HA -0.257 4.085 4.340 0.003 0.000 0.213 302 L C 2.707 179.558 176.870 -0.032 0.000 1.072 302 L CA 1.762 56.600 54.840 -0.003 0.000 0.755 302 L CB -0.323 41.724 42.059 -0.019 0.000 0.889 302 L HN 0.224 nan 8.230 nan 0.000 0.432 303 R N -0.406 120.098 120.500 0.006 0.000 2.081 303 R HA -0.148 4.194 4.340 0.003 0.000 0.235 303 R C 2.134 178.431 176.300 -0.004 0.000 1.131 303 R CA 1.442 57.544 56.100 0.004 0.000 0.960 303 R CB -0.549 29.774 30.300 0.039 0.000 0.856 303 R HN 0.517 nan 8.270 nan 0.000 0.436 304 G N 0.378 109.213 108.800 0.057 0.000 2.553 304 G HA2 -0.364 3.598 3.960 0.003 0.000 0.218 304 G HA3 -0.364 3.598 3.960 0.003 0.000 0.218 304 G C 1.530 176.340 174.900 -0.151 0.000 1.195 304 G CA 1.264 46.432 45.100 0.112 0.000 0.779 304 G HN 0.516 nan 8.290 nan 0.000 0.577 305 A N 0.931 123.427 122.820 -0.540 0.000 1.859 305 A HA -0.074 4.248 4.320 0.003 0.000 0.217 305 A C 2.430 179.806 177.584 -0.347 0.000 1.198 305 A CA 1.692 53.210 52.037 -0.865 0.000 0.629 305 A CB -0.570 17.933 19.000 -0.828 0.000 0.830 305 A HN 0.404 nan 8.150 nan 0.000 0.446 306 I N -0.552 119.898 120.570 -0.199 0.000 2.399 306 I HA -0.281 3.891 4.170 0.003 0.000 0.254 306 I C 2.215 178.293 176.117 -0.065 0.000 1.146 306 I CA 1.287 62.526 61.300 -0.102 0.000 1.412 306 I CB -0.329 37.632 38.000 -0.065 0.000 1.076 306 I HN 0.374 nan 8.210 nan 0.000 0.432 307 I N 0.219 120.754 120.570 -0.058 0.000 2.339 307 I HA -0.215 3.957 4.170 0.003 0.000 0.245 307 I C 2.554 178.669 176.117 -0.003 0.000 1.096 307 I CA 0.684 61.976 61.300 -0.014 0.000 1.408 307 I CB -0.180 37.827 38.000 0.011 0.000 1.092 307 I HN 0.075 nan 8.210 nan 0.000 0.423 308 K N 1.291 121.674 120.400 -0.029 0.000 2.034 308 K HA -0.250 4.072 4.320 0.003 0.000 0.214 308 K C 1.944 178.560 176.600 0.026 0.000 1.051 308 K CA 1.889 58.179 56.287 0.004 0.000 0.931 308 K CB -0.364 32.102 32.500 -0.057 0.000 0.715 308 K HN 0.013 nan 8.250 nan 0.000 0.446 309 L N 0.771 121.981 121.223 -0.022 0.000 2.012 309 L HA -0.147 4.195 4.340 0.003 0.000 0.210 309 L C 2.200 179.124 176.870 0.090 0.000 1.073 309 L CA 1.611 56.464 54.840 0.022 0.000 0.748 309 L CB -0.754 41.288 42.059 -0.028 0.000 0.891 309 L HN 0.273 nan 8.230 nan 0.000 0.431 310 L N -1.646 119.606 121.223 0.048 0.000 2.081 310 L HA -0.263 4.079 4.340 0.003 0.000 0.212 310 L C 2.488 179.397 176.870 0.065 0.000 1.080 310 L CA 0.981 55.852 54.840 0.052 0.000 0.754 310 L CB -0.791 41.285 42.059 0.029 0.000 0.893 310 L HN 0.129 nan 8.230 nan 0.000 0.433 311 V N -0.971 118.986 119.914 0.071 0.000 2.407 311 V HA -0.326 3.796 4.120 0.003 0.000 0.248 311 V C 2.211 178.357 176.094 0.086 0.000 1.055 311 V CA 1.842 64.183 62.300 0.068 0.000 1.049 311 V CB -0.600 31.267 31.823 0.073 0.000 0.662 311 V HN 0.412 nan 8.190 nan 0.000 0.455 312 Y N 1.210 121.512 120.300 0.003 0.000 2.133 312 Y HA -0.182 4.369 4.550 0.003 0.000 0.287 312 Y C 2.444 178.344 175.900 -0.000 0.000 1.134 312 Y CA 1.772 59.873 58.100 0.002 0.000 1.133 312 Y CB -0.171 38.288 38.460 -0.001 0.000 0.987 312 Y HN 0.091 nan 8.280 nan 0.000 0.502 313 K N 0.053 120.527 120.400 0.124 0.000 2.519 313 K HA -0.200 4.122 4.320 0.003 0.000 0.196 313 K C 1.650 178.223 176.600 -0.045 0.000 1.041 313 K CA 1.221 57.526 56.287 0.029 0.000 0.954 313 K CB -0.004 32.546 32.500 0.083 0.000 0.774 313 K HN 0.374 nan 8.250 nan 0.000 0.480 314 E N -0.137 120.035 120.200 -0.047 0.000 2.024 314 E HA -0.059 4.293 4.350 0.003 0.000 0.190 314 E C 1.693 178.238 176.600 -0.091 0.000 0.974 314 E CA 1.450 57.823 56.400 -0.045 0.000 0.810 314 E CB -0.000 29.689 29.700 -0.017 0.000 0.775 314 E HN 0.040 nan 8.360 nan 0.000 0.453 315 T N 0.021 114.499 114.554 -0.127 0.000 2.564 315 T HA -0.086 4.266 4.350 0.003 0.000 0.259 315 T C 0.723 175.284 174.700 -0.231 0.000 1.087 315 T CA 1.678 63.686 62.100 -0.155 0.000 1.184 315 T CB -0.674 68.105 68.868 -0.149 0.000 0.864 315 T HN 0.152 nan 8.240 nan 0.000 0.403 316 T N 2.162 116.450 114.554 -0.445 0.000 4.282 316 T HA 0.256 4.608 4.350 0.003 0.000 0.231 316 T C 1.606 176.138 174.700 -0.280 0.000 1.004 316 T CA 0.147 61.963 62.100 -0.473 0.000 1.146 316 T CB -0.389 67.871 68.868 -1.014 0.000 1.285 316 T HN 0.476 nan 8.240 nan 0.000 0.971 317 G N 3.179 111.883 108.800 -0.160 0.000 2.657 317 G HA2 -0.344 3.618 3.960 0.003 0.000 0.224 317 G HA3 -0.344 3.618 3.960 0.003 0.000 0.224 317 G C 1.396 176.260 174.900 -0.061 0.000 1.086 317 G CA 1.383 46.429 45.100 -0.091 0.000 0.730 317 G HN 0.738 nan 8.290 nan 0.000 0.602 318 K N -0.864 119.499 120.400 -0.062 0.000 1.993 318 K HA 0.203 4.525 4.320 0.003 0.000 0.220 318 K C 0.820 177.428 176.600 0.014 0.000 1.028 318 K CA 0.922 57.200 56.287 -0.015 0.000 0.994 318 K CB 0.035 32.536 32.500 0.003 0.000 0.788 318 K HN 0.187 nan 8.250 nan 0.000 0.445 319 E N -1.275 118.964 120.200 0.065 0.000 2.395 319 E HA 0.188 4.540 4.350 0.003 0.000 0.273 319 E C -1.846 174.871 176.600 0.195 0.000 1.206 319 E CA -0.550 55.913 56.400 0.105 0.000 0.899 319 E CB 1.757 31.491 29.700 0.056 0.000 1.405 319 E HN 0.128 nan 8.360 nan 0.000 0.418 320 V N 2.053 122.046 119.914 0.132 0.000 2.407 320 V HA 0.254 4.376 4.120 0.003 0.000 0.278 320 V C -0.190 175.902 176.094 -0.003 0.000 1.037 320 V CA -0.345 61.992 62.300 0.062 0.000 0.900 320 V CB 1.274 33.107 31.823 0.018 0.000 0.983 320 V HN 0.516 nan 8.190 nan 0.000 0.459 321 D N 3.084 123.458 120.400 -0.043 0.000 2.168 321 D HA 0.301 4.943 4.640 0.003 0.000 0.246 321 D C 0.766 176.995 176.300 -0.118 0.000 1.050 321 D CA -0.642 53.322 54.000 -0.060 0.000 0.857 321 D CB 1.711 42.483 40.800 -0.047 0.000 1.169 321 D HN 0.286 nan 8.370 nan 0.000 0.453 322 L N 4.549 125.697 121.223 -0.125 0.000 2.010 322 L HA -0.245 4.097 4.340 0.003 0.000 0.219 322 L C 1.737 178.440 176.870 -0.278 0.000 1.077 322 L CA 2.032 56.747 54.840 -0.208 0.000 0.773 322 L CB -0.580 41.365 42.059 -0.191 0.000 0.892 322 L HN 0.527 nan 8.230 nan 0.000 0.436 323 K N -0.531 119.746 120.400 -0.204 0.000 2.063 323 K HA -0.208 4.114 4.320 0.003 0.000 0.208 323 K C 1.934 178.423 176.600 -0.186 0.000 1.048 323 K CA 1.997 58.169 56.287 -0.191 0.000 0.928 323 K CB -0.305 32.123 32.500 -0.121 0.000 0.713 323 K HN 0.567 nan 8.250 nan 0.000 0.442 324 E N 0.669 120.765 120.200 -0.174 0.000 2.077 324 E HA -0.194 4.158 4.350 0.003 0.000 0.193 324 E C 2.117 178.558 176.600 -0.264 0.000 0.989 324 E CA 1.060 57.334 56.400 -0.210 0.000 0.800 324 E CB -0.169 29.394 29.700 -0.229 0.000 0.746 324 E HN 0.333 nan 8.360 nan 0.000 0.452 325 A N 1.546 124.213 122.820 -0.255 0.000 1.883 325 A HA -0.194 4.128 4.320 0.003 0.000 0.217 325 A C 2.222 179.707 177.584 -0.166 0.000 1.186 325 A CA 1.236 53.140 52.037 -0.221 0.000 0.624 325 A CB -0.715 18.176 19.000 -0.182 0.000 0.822 325 A HN 0.154 nan 8.150 nan 0.000 0.444 326 I N -0.662 119.765 120.570 -0.239 0.000 2.335 326 I HA -0.249 3.923 4.170 0.003 0.000 0.251 326 I C 2.424 178.515 176.117 -0.044 0.000 1.129 326 I CA 1.321 62.528 61.300 -0.155 0.000 1.402 326 I CB -0.311 37.516 38.000 -0.287 0.000 1.069 326 I HN 0.440 nan 8.210 nan 0.000 0.424 327 L N 0.727 121.901 121.223 -0.082 0.000 2.072 327 L HA -0.106 4.236 4.340 0.003 0.000 0.205 327 L C 2.211 179.070 176.870 -0.017 0.000 1.079 327 L CA 1.738 56.552 54.840 -0.043 0.000 0.752 327 L CB -0.468 41.552 42.059 -0.065 0.000 0.906 327 L HN 0.102 nan 8.230 nan 0.000 0.436 328 L N -0.766 120.420 121.223 -0.063 0.000 2.141 328 L HA -0.128 4.214 4.340 0.003 0.000 0.209 328 L C 1.587 178.503 176.870 0.078 0.000 1.094 328 L CA 0.804 55.625 54.840 -0.032 0.000 0.763 328 L CB -0.318 41.654 42.059 -0.145 0.000 0.908 328 L HN 0.233 nan 8.230 nan 0.000 0.437 329 L N -0.698 120.580 121.223 0.091 0.000 2.851 329 L HA 0.082 4.424 4.340 0.003 0.000 0.237 329 L C 1.684 178.746 176.870 0.319 0.000 1.257 329 L CA -0.125 54.857 54.840 0.237 0.000 1.061 329 L CB -0.234 41.889 42.059 0.108 0.000 1.372 329 L HN 0.143 nan 8.230 nan 0.000 0.493 330 K N 0.504 121.028 120.400 0.208 0.000 2.020 330 K HA -0.165 4.157 4.320 0.003 0.000 0.212 330 K C 0.859 177.535 176.600 0.125 0.000 1.050 330 K CA 1.467 57.838 56.287 0.141 0.000 0.929 330 K CB 0.029 32.577 32.500 0.080 0.000 0.714 330 K HN 0.397 nan 8.250 nan 0.000 0.443 331 D N -0.391 120.057 120.400 0.079 0.000 2.332 331 D HA -0.043 4.599 4.640 0.003 0.000 0.244 331 D C 0.209 176.330 176.300 -0.299 0.000 1.136 331 D CA 0.671 54.601 54.000 -0.116 0.000 0.884 331 D CB 0.100 40.769 40.800 -0.219 0.000 0.906 331 D HN 0.171 nan 8.370 nan 0.000 0.520 332 F N -0.638 119.325 119.950 0.023 0.000 2.746 332 F HA 0.203 4.732 4.527 0.003 0.000 0.320 332 F C 1.510 177.310 175.800 0.001 0.000 1.097 332 F CA -0.213 57.795 58.000 0.013 0.000 1.195 332 F CB 0.627 39.638 39.000 0.018 0.000 1.056 332 F HN -0.110 nan 8.300 nan 0.000 0.562 333 I N -1.057 119.601 120.570 0.146 0.000 4.312 333 I HA 0.161 4.333 4.170 0.003 0.000 0.324 333 I C 0.298 176.438 176.117 0.039 0.000 1.298 333 I CA 0.459 61.807 61.300 0.080 0.000 1.231 333 I CB 0.398 38.453 38.000 0.092 0.000 1.152 333 I HN -0.280 nan 8.210 nan 0.000 0.421 334 K N 1.839 122.256 120.400 0.028 0.000 3.333 334 K HA 0.350 4.672 4.320 0.003 0.000 0.173 334 K C -2.419 174.174 176.600 -0.012 0.000 1.138 334 K CA -0.743 55.549 56.287 0.009 0.000 0.771 334 K CB 0.778 33.288 32.500 0.016 0.000 0.982 334 K HN 0.064 nan 8.250 nan 0.000 0.572 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 335 P CB 0.000 31.645 31.700 -0.092 0.000 0.726