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_B 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 0.000 174.702 174.700 0.003 0.000 1.109 96 T CA 0.000 62.107 62.100 0.012 0.000 1.349 96 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 97 P HA 0.566 nan 4.420 nan 0.000 0.258 97 P C -0.251 177.023 177.300 -0.043 0.000 1.647 97 P CA -0.378 62.714 63.100 -0.013 0.000 1.099 97 P CB 0.633 32.333 31.700 0.000 0.000 1.604 98 L N 1.902 123.072 121.223 -0.089 0.000 2.431 98 L HA 0.382 4.724 4.340 0.003 0.000 0.260 98 L C 0.980 177.725 176.870 -0.207 0.000 1.098 98 L CA -0.911 53.823 54.840 -0.177 0.000 0.800 98 L CB 0.565 42.526 42.059 -0.163 0.000 1.210 98 L HN 0.316 nan 8.230 nan 0.000 0.465 99 N N 0.904 119.422 118.700 -0.303 0.000 2.444 99 N HA 0.172 4.914 4.740 0.003 0.000 0.271 99 N C -2.020 173.288 175.510 -0.337 0.000 1.069 99 N CA -1.728 51.069 53.050 -0.421 0.000 0.965 99 N CB 1.784 39.730 38.487 -0.901 0.000 1.092 99 N HN 0.214 nan 8.380 nan 0.000 0.476 100 P HA -0.080 nan 4.420 nan 0.000 0.219 100 P C 0.174 177.375 177.300 -0.166 0.000 1.146 100 P CA 1.112 64.112 63.100 -0.166 0.000 0.808 100 P CB 0.443 32.069 31.700 -0.123 0.000 0.779 101 D N -1.826 118.416 120.400 -0.263 0.000 2.162 101 D HA -0.071 4.571 4.640 0.003 0.000 0.205 101 D C 0.784 176.978 176.300 -0.177 0.000 0.964 101 D CA 0.596 54.478 54.000 -0.196 0.000 0.847 101 D CB -0.812 39.857 40.800 -0.220 0.000 0.988 101 D HN 0.324 nan 8.370 nan 0.000 0.480 102 Y N 2.122 122.143 120.300 -0.466 0.000 2.525 102 Y HA 0.070 4.622 4.550 0.003 0.000 0.337 102 Y C 0.915 176.581 175.900 -0.389 0.000 1.248 102 Y CA -0.480 57.173 58.100 -0.746 0.000 1.882 102 Y CB -0.768 37.370 38.460 -0.537 0.000 1.811 102 Y HN -0.119 nan 8.280 nan 0.000 0.434 103 T N -3.264 111.279 114.554 -0.018 0.000 2.906 103 T HA 0.330 4.682 4.350 0.003 0.000 0.295 103 T C 0.495 175.301 174.700 0.177 0.000 1.075 103 T CA -0.827 61.275 62.100 0.003 0.000 1.005 103 T CB 0.817 69.721 68.868 0.059 0.000 1.136 103 T HN 0.328 nan 8.240 nan 0.000 0.498 104 F N 0.521 120.557 119.950 0.143 0.000 2.216 104 F HA -0.003 4.526 4.527 0.004 0.000 0.300 104 F C 2.370 178.333 175.800 0.272 0.000 1.085 104 F CA 0.964 59.050 58.000 0.142 0.000 1.326 104 F CB -0.184 38.763 39.000 -0.088 0.000 1.027 104 F HN 0.620 nan 8.300 nan 0.000 0.497 105 E N -0.150 120.274 120.200 0.372 0.000 2.268 105 E HA -0.129 4.223 4.350 0.003 0.000 0.195 105 E C 0.837 177.578 176.600 0.235 0.000 0.995 105 E CA 0.761 57.320 56.400 0.264 0.000 0.836 105 E CB -0.203 29.609 29.700 0.186 0.000 0.763 105 E HN 0.274 nan 8.360 nan 0.000 0.491 106 N N -0.107 118.771 118.700 0.296 0.000 2.279 106 N HA 0.071 4.813 4.740 0.003 0.000 0.226 106 N C -1.045 174.634 175.510 0.283 0.000 1.126 106 N CA -0.005 53.199 53.050 0.256 0.000 0.846 106 N CB 0.189 38.829 38.487 0.256 0.000 1.050 106 N HN 0.040 nan 8.380 nan 0.000 0.502 107 F N 1.249 121.256 119.950 0.095 0.000 2.375 107 F HA 0.333 4.861 4.527 0.003 0.000 0.361 107 F C -0.001 175.715 175.800 -0.139 0.000 1.117 107 F CA -0.848 57.104 58.000 -0.080 0.000 1.037 107 F CB 0.921 39.928 39.000 0.013 0.000 1.192 107 F HN -0.303 nan 8.300 nan 0.000 0.452 108 V N 6.709 126.390 119.914 -0.388 0.000 2.555 108 V HA 0.191 4.313 4.120 0.003 0.000 0.286 108 V C -0.013 175.855 176.094 -0.376 0.000 1.044 108 V CA -0.381 61.735 62.300 -0.306 0.000 1.026 108 V CB 1.137 32.796 31.823 -0.273 0.000 0.981 108 V HN 0.481 nan 8.190 nan 0.000 0.480 109 V N 4.077 123.827 119.914 -0.273 0.000 2.617 109 V HA 0.924 5.046 4.120 0.003 0.000 0.298 109 V C 0.641 176.650 176.094 -0.141 0.000 1.048 109 V CA 0.138 62.300 62.300 -0.231 0.000 0.964 109 V CB 1.453 33.076 31.823 -0.333 0.000 1.004 109 V HN 1.069 nan 8.190 nan 0.000 0.466 110 G N 2.476 111.229 108.800 -0.078 0.000 2.677 110 G HA2 0.547 4.509 3.960 0.003 0.000 0.291 110 G HA3 0.547 4.509 3.960 0.003 0.000 0.291 110 G C -2.318 172.581 174.900 -0.002 0.000 1.435 110 G CA -0.640 44.429 45.100 -0.050 0.000 0.826 110 G HN 0.425 nan 8.290 nan 0.000 0.491 111 P HA -0.146 nan 4.420 nan 0.000 0.217 111 P C 1.723 179.043 177.300 0.034 0.000 1.151 111 P CA 1.959 65.071 63.100 0.021 0.000 0.849 111 P CB 0.075 31.778 31.700 0.005 0.000 0.787 112 G N -0.349 108.459 108.800 0.014 0.000 2.650 112 G HA2 -0.147 3.815 3.960 0.003 0.000 0.214 112 G HA3 -0.147 3.815 3.960 0.003 0.000 0.214 112 G C 1.053 175.977 174.900 0.041 0.000 1.136 112 G CA 0.585 45.694 45.100 0.016 0.000 0.789 112 G HN 0.587 nan 8.290 nan 0.000 0.536 113 N N -2.107 116.637 118.700 0.073 0.000 2.082 113 N HA 0.082 4.825 4.740 0.003 0.000 0.228 113 N C 1.517 177.151 175.510 0.206 0.000 1.341 113 N CA 0.518 53.656 53.050 0.147 0.000 0.873 113 N CB 0.113 38.722 38.487 0.205 0.000 1.137 113 N HN 0.025 nan 8.380 nan 0.000 0.505 114 S N 1.053 116.862 115.700 0.182 0.000 2.359 114 S HA -0.214 4.258 4.470 0.003 0.000 0.222 114 S C 1.487 176.324 174.600 0.396 0.000 1.038 114 S CA 1.324 59.678 58.200 0.257 0.000 1.051 114 S CB -0.547 62.797 63.200 0.241 0.000 0.944 114 S HN 0.423 nan 8.310 nan 0.000 0.433 115 F N 2.641 122.701 119.950 0.183 0.000 2.095 115 F HA -0.044 4.485 4.527 0.004 0.000 0.298 115 F C 2.358 178.227 175.800 0.115 0.000 1.104 115 F CA 1.242 59.331 58.000 0.149 0.000 1.232 115 F CB -1.281 37.757 39.000 0.063 0.000 0.987 115 F HN 0.277 nan 8.300 nan 0.000 0.475 116 A N -0.406 122.354 122.820 -0.101 0.000 1.883 116 A HA -0.303 4.019 4.320 0.003 0.000 0.217 116 A C 2.235 179.676 177.584 -0.238 0.000 1.186 116 A CA 1.842 53.734 52.037 -0.242 0.000 0.624 116 A CB -1.885 17.065 19.000 -0.084 0.000 0.822 116 A HN 0.640 nan 8.150 nan 0.000 0.444 117 Y N -0.094 120.045 120.300 -0.268 0.000 2.207 117 Y HA -0.271 4.281 4.550 0.003 0.000 0.287 117 Y C 2.495 178.110 175.900 -0.474 0.000 1.156 117 Y CA 2.306 60.155 58.100 -0.418 0.000 1.182 117 Y CB -0.262 37.979 38.460 -0.364 0.000 0.979 117 Y HN 0.492 nan 8.280 nan 0.000 0.521 118 H N -0.625 118.347 119.070 -0.162 0.000 2.372 118 H HA 0.013 4.572 4.556 0.004 0.000 0.301 118 H C 2.390 177.497 175.328 -0.368 0.000 1.065 118 H CA 1.068 56.960 56.048 -0.260 0.000 1.364 118 H CB -0.577 29.174 29.762 -0.019 0.000 1.406 118 H HN 0.507 nan 8.280 nan 0.000 0.521 119 A N 1.651 124.269 122.820 -0.337 0.000 1.873 119 A HA -0.195 4.127 4.320 0.003 0.000 0.218 119 A C 2.729 180.155 177.584 -0.264 0.000 1.193 119 A CA 2.177 53.992 52.037 -0.371 0.000 0.629 119 A CB -1.076 17.568 19.000 -0.594 0.000 0.826 119 A HN 0.436 nan 8.150 nan 0.000 0.447 120 A N -0.403 122.244 122.820 -0.289 0.000 1.884 120 A HA -0.174 4.148 4.320 0.003 0.000 0.219 120 A C 2.218 179.697 177.584 -0.174 0.000 1.197 120 A CA 1.854 53.798 52.037 -0.155 0.000 0.637 120 A CB -0.757 18.186 19.000 -0.096 0.000 0.827 120 A HN 0.578 nan 8.150 nan 0.000 0.450 121 L N -0.578 120.213 121.223 -0.720 0.000 2.017 121 L HA -0.188 4.154 4.340 0.003 0.000 0.208 121 L C 2.420 178.976 176.870 -0.525 0.000 1.073 121 L CA 2.921 57.041 54.840 -1.199 0.000 0.745 121 L CB -0.989 40.113 42.059 -1.595 0.000 0.894 121 L HN 0.545 nan 8.230 nan 0.000 0.432 122 E N -0.300 119.726 120.200 -0.291 0.000 2.058 122 E HA -0.186 4.166 4.350 0.003 0.000 0.194 122 E C 2.128 178.793 176.600 0.108 0.000 0.997 122 E CA 1.694 58.080 56.400 -0.024 0.000 0.801 122 E CB -0.331 29.399 29.700 0.052 0.000 0.746 122 E HN 0.345 nan 8.360 nan 0.000 0.450 123 V N 0.459 120.426 119.914 0.089 0.000 2.490 123 V HA -0.245 3.877 4.120 0.003 0.000 0.250 123 V C 2.212 178.378 176.094 0.120 0.000 1.061 123 V CA 1.801 64.197 62.300 0.160 0.000 1.064 123 V CB -0.738 31.151 31.823 0.110 0.000 0.670 123 V HN 0.438 nan 8.190 nan 0.000 0.461 124 A N -0.978 121.898 122.820 0.094 0.000 2.067 124 A HA -0.075 4.247 4.320 0.003 0.000 0.217 124 A C 2.245 179.981 177.584 0.253 0.000 1.156 124 A CA 1.013 53.177 52.037 0.212 0.000 0.683 124 A CB -0.224 18.990 19.000 0.357 0.000 0.808 124 A HN 0.510 nan 8.150 nan 0.000 0.455 125 K N -0.914 119.521 120.400 0.059 0.000 2.243 125 K HA 0.017 4.339 4.320 0.003 0.000 0.201 125 K C -0.181 176.194 176.600 -0.375 0.000 1.051 125 K CA 0.692 56.926 56.287 -0.087 0.000 0.970 125 K CB 0.084 32.409 32.500 -0.292 0.000 0.755 125 K HN 0.507 nan 8.250 nan 0.000 0.465 126 H N 0.549 119.664 119.070 0.075 0.000 2.379 126 H HA 0.192 4.750 4.556 0.003 0.000 0.229 126 H C -2.622 172.695 175.328 -0.018 0.000 1.423 126 H CA -2.300 53.750 56.048 0.003 0.000 1.375 126 H CB 0.452 30.180 29.762 -0.056 0.000 1.592 126 H HN 0.062 nan 8.280 nan 0.000 0.507 127 P HA 0.041 nan 4.420 nan 0.000 0.262 127 P C 1.154 178.451 177.300 -0.005 0.000 1.199 127 P CA 1.296 64.419 63.100 0.039 0.000 0.763 127 P CB 1.120 32.837 31.700 0.028 0.000 0.790 128 G N 4.015 112.793 108.800 -0.037 0.000 2.313 128 G HA2 -0.287 3.675 3.960 0.003 0.000 0.215 128 G HA3 -0.287 3.675 3.960 0.003 0.000 0.215 128 G C 1.294 176.108 174.900 -0.142 0.000 1.023 128 G CA 0.250 45.295 45.100 -0.091 0.000 0.626 128 G HN 0.601 nan 8.290 nan 0.000 0.503 129 R N 0.098 120.478 120.500 -0.200 0.000 2.096 129 R HA 0.054 4.396 4.340 0.003 0.000 0.235 129 R C 0.276 176.244 176.300 -0.553 0.000 1.127 129 R CA 1.494 57.319 56.100 -0.457 0.000 0.968 129 R CB -0.190 29.683 30.300 -0.712 0.000 0.861 129 R HN 0.480 nan 8.270 nan 0.000 0.440 130 Y N 0.587 120.896 120.300 0.015 0.000 2.749 130 Y HA 0.372 4.924 4.550 0.003 0.000 0.343 130 Y C -0.740 175.174 175.900 0.023 0.000 1.015 130 Y CA -1.190 56.929 58.100 0.031 0.000 1.270 130 Y CB 0.845 39.335 38.460 0.050 0.000 1.097 130 Y HN -0.061 nan 8.280 nan 0.000 0.571 131 N N 5.165 123.920 118.700 0.092 0.000 2.424 131 N HA 0.411 5.153 4.740 0.003 0.000 0.271 131 N C -2.897 172.743 175.510 0.216 0.000 0.985 131 N CA -1.744 51.319 53.050 0.021 0.000 0.921 131 N CB 2.183 40.475 38.487 -0.324 0.000 1.149 131 N HN 0.237 nan 8.380 nan 0.000 0.492 132 P HA 0.376 nan 4.420 nan 0.000 0.293 132 P C -1.330 176.113 177.300 0.238 0.000 1.305 132 P CA -0.776 62.466 63.100 0.237 0.000 0.874 132 P CB 1.926 33.850 31.700 0.373 0.000 1.288 133 L N 0.872 122.208 121.223 0.187 0.000 2.305 133 L HA 0.570 4.912 4.340 0.003 0.000 0.284 133 L C -1.455 175.523 176.870 0.179 0.000 1.013 133 L CA -0.722 54.211 54.840 0.155 0.000 0.819 133 L CB 0.296 42.399 42.059 0.073 0.000 1.227 133 L HN 0.187 nan 8.230 nan 0.000 0.417 134 F N 6.663 126.635 119.950 0.037 0.000 2.430 134 F HA 0.600 5.129 4.527 0.004 0.000 0.362 134 F C -0.701 175.121 175.800 0.036 0.000 1.103 134 F CA -0.682 57.316 58.000 -0.002 0.000 1.045 134 F CB 0.674 39.671 39.000 -0.004 0.000 1.276 134 F HN 0.360 nan 8.300 nan 0.000 0.444 135 I N 7.100 127.551 120.570 -0.199 0.000 2.353 135 I HA 0.268 4.440 4.170 0.003 0.000 0.293 135 I C -0.942 175.083 176.117 -0.153 0.000 0.992 135 I CA -0.981 60.255 61.300 -0.106 0.000 1.268 135 I CB 1.116 39.033 38.000 -0.138 0.000 1.387 135 I HN 0.573 nan 8.210 nan 0.000 0.478 136 Y N 3.890 124.131 120.300 -0.098 0.000 2.524 136 Y HA 0.922 5.474 4.550 0.003 0.000 0.347 136 Y C -0.453 175.444 175.900 -0.004 0.000 1.005 136 Y CA -0.864 57.196 58.100 -0.068 0.000 1.025 136 Y CB 2.073 40.593 38.460 0.099 0.000 1.275 136 Y HN 0.689 nan 8.280 nan 0.000 0.460 137 G N 0.636 109.457 108.800 0.034 0.000 2.387 137 G HA2 0.461 4.423 3.960 0.003 0.000 0.294 137 G HA3 0.461 4.423 3.960 0.003 0.000 0.294 137 G C -0.744 174.176 174.900 0.034 0.000 1.509 137 G CA -0.313 44.759 45.100 -0.046 0.000 0.806 137 G HN 1.126 nan 8.290 nan 0.000 0.546 138 G N -1.136 107.682 108.800 0.030 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 0.710 175.624 174.900 0.024 0.000 1.238 138 G CA 0.240 45.364 45.100 0.039 0.000 0.934 138 G HN 1.522 nan 8.290 nan 0.000 0.534 139 V N -0.077 119.855 119.914 0.029 0.000 2.928 139 V HA 0.362 4.484 4.120 0.003 0.000 0.307 139 V C 1.622 177.727 176.094 0.019 0.000 1.105 139 V CA 0.399 62.716 62.300 0.027 0.000 1.223 139 V CB -0.108 31.734 31.823 0.032 0.000 0.930 139 V HN 1.972 nan 8.190 nan 0.000 0.499 140 G N 3.262 112.074 108.800 0.021 0.000 2.372 140 G HA2 -0.221 3.741 3.960 0.003 0.000 0.290 140 G HA3 -0.221 3.741 3.960 0.003 0.000 0.290 140 G C 0.033 174.931 174.900 -0.002 0.000 0.965 140 G CA 0.620 45.729 45.100 0.015 0.000 1.263 140 G HN 0.883 nan 8.290 nan 0.000 0.498 141 L N -0.811 120.409 121.223 -0.006 0.000 3.259 141 L HA 0.403 4.745 4.340 0.003 0.000 0.292 141 L C 1.808 178.685 176.870 0.012 0.000 1.219 141 L CA 0.354 55.185 54.840 -0.014 0.000 1.035 141 L CB 0.358 42.407 42.059 -0.016 0.000 1.424 141 L HN 1.077 nan 8.230 nan 0.000 0.603 142 G N 0.435 109.250 108.800 0.024 0.000 2.184 142 G HA2 -0.260 3.702 3.960 0.003 0.000 0.206 142 G HA3 -0.260 3.702 3.960 0.003 0.000 0.206 142 G C 0.978 175.906 174.900 0.047 0.000 0.995 142 G CA 0.340 45.506 45.100 0.110 0.000 0.651 142 G HN 0.251 nan 8.290 nan 0.000 0.511 143 K N 0.115 120.506 120.400 -0.015 0.000 1.977 143 K HA -0.122 4.200 4.320 0.003 0.000 0.218 143 K C 2.595 179.145 176.600 -0.084 0.000 1.051 143 K CA 2.188 58.439 56.287 -0.060 0.000 0.953 143 K CB -0.645 31.819 32.500 -0.060 0.000 0.727 143 K HN 0.354 nan 8.250 nan 0.000 0.445 144 T N 0.187 114.686 114.554 -0.092 0.000 2.635 144 T HA -0.251 4.101 4.350 0.003 0.000 0.267 144 T C 1.815 176.308 174.700 -0.345 0.000 1.040 144 T CA 1.961 63.979 62.100 -0.137 0.000 1.156 144 T CB -0.637 68.155 68.868 -0.126 0.000 0.863 144 T HN 0.447 nan 8.240 nan 0.000 0.430 145 H N 0.096 118.757 119.070 -0.681 0.000 2.319 145 H HA -0.090 4.468 4.556 0.004 0.000 0.297 145 H C 2.224 177.313 175.328 -0.399 0.000 1.097 145 H CA 1.124 56.669 56.048 -0.839 0.000 1.285 145 H CB -0.191 29.287 29.762 -0.474 0.000 1.368 145 H HN 0.093 nan 8.280 nan 0.000 0.495 146 L N 0.187 121.363 121.223 -0.078 0.000 2.017 146 L HA -0.128 4.214 4.340 0.003 0.000 0.208 146 L C 2.388 179.110 176.870 -0.246 0.000 1.073 146 L CA 1.207 55.893 54.840 -0.257 0.000 0.745 146 L CB -0.955 40.924 42.059 -0.300 0.000 0.894 146 L HN 0.399 nan 8.230 nan 0.000 0.432 147 L N -0.580 120.547 121.223 -0.161 0.000 2.042 147 L HA -0.257 4.085 4.340 0.003 0.000 0.210 147 L C 2.391 179.193 176.870 -0.114 0.000 1.076 147 L CA 1.847 56.631 54.840 -0.093 0.000 0.749 147 L CB -0.691 41.376 42.059 0.013 0.000 0.893 147 L HN 0.428 nan 8.230 nan 0.000 0.432 148 Q N -1.480 118.210 119.800 -0.183 0.000 2.378 148 Q HA -0.060 4.282 4.340 0.003 0.000 0.205 148 Q C 2.086 177.939 176.000 -0.245 0.000 0.954 148 Q CA 1.058 56.726 55.803 -0.224 0.000 0.901 148 Q CB 0.069 28.660 28.738 -0.246 0.000 0.981 148 Q HN 0.554 nan 8.270 nan 0.000 0.483 149 S N 1.139 116.607 115.700 -0.386 0.000 2.368 149 S HA -0.097 4.375 4.470 0.003 0.000 0.224 149 S C 1.953 176.140 174.600 -0.690 0.000 1.029 149 S CA 0.825 58.600 58.200 -0.710 0.000 0.988 149 S CB -0.146 62.246 63.200 -1.347 0.000 0.838 149 S HN 0.320 nan 8.310 nan 0.000 0.462 150 I N 1.782 122.055 120.570 -0.496 0.000 2.208 150 I HA -0.182 3.990 4.170 0.003 0.000 0.245 150 I C 2.673 178.785 176.117 -0.009 0.000 1.097 150 I CA 1.186 62.428 61.300 -0.096 0.000 1.363 150 I CB -1.111 36.883 38.000 -0.011 0.000 1.051 150 I HN 0.366 nan 8.210 nan 0.000 0.413 151 G N 1.141 109.902 108.800 -0.066 0.000 2.552 151 G HA2 -0.273 3.689 3.960 0.003 0.000 0.216 151 G HA3 -0.273 3.689 3.960 0.003 0.000 0.216 151 G C 1.423 176.307 174.900 -0.027 0.000 1.240 151 G CA 0.837 45.920 45.100 -0.028 0.000 0.796 151 G HN 0.284 nan 8.290 nan 0.000 0.568 152 N N -0.254 118.406 118.700 -0.067 0.000 2.091 152 N HA -0.178 4.564 4.740 0.003 0.000 0.193 152 N C 1.904 177.428 175.510 0.024 0.000 1.021 152 N CA 1.492 54.517 53.050 -0.042 0.000 0.862 152 N CB -0.442 38.005 38.487 -0.068 0.000 1.018 152 N HN 0.456 nan 8.380 nan 0.000 0.429 153 Y N 1.723 121.981 120.300 -0.070 0.000 2.181 153 Y HA -0.134 4.418 4.550 0.003 0.000 0.288 153 Y C 2.285 178.193 175.900 0.012 0.000 1.146 153 Y CA 1.102 59.214 58.100 0.021 0.000 1.164 153 Y CB -0.377 38.175 38.460 0.153 0.000 0.982 153 Y HN -0.196 nan 8.280 nan 0.000 0.515 154 V N -0.928 119.002 119.914 0.026 0.000 2.548 154 V HA -0.240 3.882 4.120 0.003 0.000 0.249 154 V C 2.241 178.276 176.094 -0.098 0.000 1.055 154 V CA 1.498 63.757 62.300 -0.068 0.000 1.065 154 V CB -0.542 31.292 31.823 0.019 0.000 0.681 154 V HN 0.333 nan 8.190 nan 0.000 0.462 155 V N -0.263 119.611 119.914 -0.068 0.000 2.626 155 V HA -0.271 3.851 4.120 0.003 0.000 0.252 155 V C 2.220 178.262 176.094 -0.087 0.000 1.067 155 V CA 2.124 64.386 62.300 -0.064 0.000 1.081 155 V CB -0.534 31.260 31.823 -0.048 0.000 0.686 155 V HN 0.615 nan 8.190 nan 0.000 0.468 156 Q N -0.068 119.659 119.800 -0.122 0.000 2.297 156 Q HA 0.012 4.354 4.340 0.003 0.000 0.203 156 Q C 1.701 177.594 176.000 -0.179 0.000 0.931 156 Q CA 0.928 56.653 55.803 -0.129 0.000 0.885 156 Q CB 0.166 28.840 28.738 -0.106 0.000 0.991 156 Q HN 0.740 nan 8.270 nan 0.000 0.498 157 N N -0.260 118.268 118.700 -0.286 0.000 2.236 157 N HA 0.034 4.776 4.740 0.003 0.000 0.196 157 N C -0.486 174.913 175.510 -0.185 0.000 1.114 157 N CA 0.161 53.042 53.050 -0.282 0.000 0.859 157 N CB 0.728 38.920 38.487 -0.492 0.000 0.982 157 N HN 0.074 nan 8.380 nan 0.000 0.493 158 E N 0.715 120.826 120.200 -0.148 0.000 4.120 158 E HA 0.113 4.466 4.350 0.003 0.000 0.202 158 E C -1.908 174.648 176.600 -0.073 0.000 1.067 158 E CA -1.258 55.085 56.400 -0.094 0.000 1.424 158 E CB 1.085 30.736 29.700 -0.081 0.000 1.164 158 E HN 0.151 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 -0.044 0.000 1.107 159 P CA 1.686 64.753 63.100 -0.055 0.000 0.986 159 P CB -0.257 31.414 31.700 -0.048 0.000 0.774 160 D N 1.106 121.483 120.400 -0.039 0.000 2.453 160 D HA 0.346 4.988 4.640 0.003 0.000 0.223 160 D C 0.264 176.544 176.300 -0.032 0.000 1.183 160 D CA 0.091 54.071 54.000 -0.033 0.000 0.933 160 D CB 0.309 41.093 40.800 -0.028 0.000 1.038 160 D HN 0.238 nan 8.370 nan 0.000 0.513 161 L N 1.623 122.827 121.223 -0.032 0.000 2.710 161 L HA 0.183 4.525 4.340 0.003 0.000 0.262 161 L C -0.482 176.372 176.870 -0.028 0.000 0.940 161 L CA -0.778 54.044 54.840 -0.030 0.000 0.944 161 L CB 2.091 44.131 42.059 -0.032 0.000 1.348 161 L HN 0.149 nan 8.230 nan 0.000 0.425 162 R N 2.943 123.426 120.500 -0.027 0.000 2.498 162 R HA 0.227 4.569 4.340 0.003 0.000 0.334 162 R C -0.531 175.755 176.300 -0.023 0.000 1.106 162 R CA -0.163 55.920 56.100 -0.029 0.000 0.995 162 R CB -0.057 30.223 30.300 -0.034 0.000 0.989 162 R HN 0.163 nan 8.270 nan 0.000 0.455 163 V N 5.024 124.928 119.914 -0.017 0.000 2.394 163 V HA 0.288 4.410 4.120 0.003 0.000 0.282 163 V C -0.121 175.979 176.094 0.010 0.000 1.031 163 V CA -0.701 61.599 62.300 -0.000 0.000 0.881 163 V CB 1.434 33.260 31.823 0.004 0.000 0.982 163 V HN 0.633 nan 8.190 nan 0.000 0.451 164 M N 6.867 126.482 119.600 0.024 0.000 2.134 164 M HA 0.498 4.980 4.480 0.003 0.000 0.310 164 M C -1.502 174.855 176.300 0.096 0.000 0.966 164 M CA -0.432 54.889 55.300 0.035 0.000 0.922 164 M CB 1.256 33.850 32.600 -0.011 0.000 1.537 164 M HN 0.625 nan 8.290 nan 0.000 0.424 165 Y N 5.220 125.524 120.300 0.006 0.000 2.420 165 Y HA 0.850 5.401 4.550 0.003 0.000 0.334 165 Y C -1.558 174.374 175.900 0.052 0.000 1.094 165 Y CA -0.998 57.113 58.100 0.018 0.000 1.126 165 Y CB 1.125 39.589 38.460 0.007 0.000 1.217 165 Y HN 0.853 nan 8.280 nan 0.000 0.462 166 I N 2.087 122.151 120.570 -0.844 0.000 2.961 166 I HA 0.287 4.460 4.170 0.003 0.000 0.303 166 I C -1.306 174.490 176.117 -0.535 0.000 1.505 166 I CA -0.126 60.890 61.300 -0.473 0.000 0.964 166 I CB 2.465 40.455 38.000 -0.016 0.000 1.348 166 I HN 0.668 nan 8.210 nan 0.000 0.508 167 T N 2.673 117.069 114.554 -0.263 0.000 2.824 167 T HA 0.263 4.615 4.350 0.003 0.000 0.280 167 T C 0.989 175.642 174.700 -0.079 0.000 0.995 167 T CA -0.281 61.706 62.100 -0.189 0.000 1.009 167 T CB 1.616 70.393 68.868 -0.153 0.000 0.955 167 T HN 0.591 nan 8.240 nan 0.000 0.452 168 S N 1.755 117.429 115.700 -0.043 0.000 2.392 168 S HA -0.182 4.290 4.470 0.003 0.000 0.232 168 S C 1.980 176.651 174.600 0.119 0.000 1.041 168 S CA 1.390 59.648 58.200 0.096 0.000 1.026 168 S CB -0.173 63.145 63.200 0.197 0.000 0.845 168 S HN 0.819 nan 8.310 nan 0.000 0.465 169 E N 0.857 120.932 120.200 -0.209 0.000 2.077 169 E HA -0.214 4.138 4.350 0.003 0.000 0.193 169 E C 2.116 178.644 176.600 -0.120 0.000 0.989 169 E CA 1.186 57.260 56.400 -0.544 0.000 0.800 169 E CB -0.084 28.948 29.700 -1.113 0.000 0.746 169 E HN 0.422 nan 8.360 nan 0.000 0.452 170 K N -0.369 120.003 120.400 -0.047 0.000 2.097 170 K HA -0.161 4.161 4.320 0.003 0.000 0.205 170 K C 1.961 178.653 176.600 0.154 0.000 1.050 170 K CA 1.040 57.362 56.287 0.057 0.000 0.938 170 K CB -0.260 32.284 32.500 0.073 0.000 0.718 170 K HN 0.096 nan 8.250 nan 0.000 0.442 171 F N 1.493 121.440 119.950 -0.004 0.000 2.216 171 F HA -0.212 4.317 4.527 0.003 0.000 0.300 171 F C 1.809 177.675 175.800 0.109 0.000 1.085 171 F CA 0.922 58.902 58.000 -0.032 0.000 1.326 171 F CB -0.065 38.892 39.000 -0.071 0.000 1.027 171 F HN 0.060 nan 8.300 nan 0.000 0.497 172 L N 0.486 121.846 121.223 0.230 0.000 1.993 172 L HA -0.183 4.159 4.340 0.003 0.000 0.206 172 L C 1.972 178.898 176.870 0.093 0.000 1.074 172 L CA 1.825 56.773 54.840 0.180 0.000 0.746 172 L CB -1.525 40.743 42.059 0.348 0.000 0.896 172 L HN 0.081 nan 8.230 nan 0.000 0.435 173 N N 0.819 119.583 118.700 0.108 0.000 2.192 173 N HA -0.218 4.524 4.740 0.003 0.000 0.188 173 N C 1.430 176.988 175.510 0.079 0.000 1.013 173 N CA 1.797 54.895 53.050 0.081 0.000 0.863 173 N CB -0.300 38.228 38.487 0.069 0.000 0.990 173 N HN 0.452 nan 8.380 nan 0.000 0.430 174 D N 0.635 121.109 120.400 0.123 0.000 2.123 174 D HA -0.003 4.639 4.640 0.003 0.000 0.200 174 D C 2.145 178.542 176.300 0.161 0.000 0.976 174 D CA 0.169 54.296 54.000 0.212 0.000 0.831 174 D CB -0.223 40.787 40.800 0.350 0.000 0.974 174 D HN 0.141 nan 8.370 nan 0.000 0.469 175 L N 0.229 121.425 121.223 -0.045 0.000 1.976 175 L HA -0.186 4.156 4.340 0.003 0.000 0.209 175 L C 2.322 179.039 176.870 -0.254 0.000 1.071 175 L CA 0.956 55.480 54.840 -0.526 0.000 0.746 175 L CB -0.370 41.307 42.059 -0.636 0.000 0.890 175 L HN -0.033 nan 8.230 nan 0.000 0.432 176 V N 0.457 120.296 119.914 -0.125 0.000 2.252 176 V HA -0.441 3.681 4.120 0.003 0.000 0.255 176 V C 2.042 178.106 176.094 -0.050 0.000 1.071 176 V CA 2.559 64.819 62.300 -0.067 0.000 1.050 176 V CB -0.569 31.248 31.823 -0.010 0.000 0.654 176 V HN 0.542 nan 8.190 nan 0.000 0.448 177 D N -0.686 119.704 120.400 -0.017 0.000 2.097 177 D HA -0.162 4.480 4.640 0.003 0.000 0.195 177 D C 2.343 178.637 176.300 -0.010 0.000 0.989 177 D CA 1.610 55.614 54.000 0.006 0.000 0.827 177 D CB -0.319 40.507 40.800 0.043 0.000 0.966 177 D HN 0.496 nan 8.370 nan 0.000 0.456 178 S N -0.188 115.497 115.700 -0.026 0.000 2.400 178 S HA -0.328 4.144 4.470 0.003 0.000 0.234 178 S C 1.915 176.475 174.600 -0.067 0.000 1.049 178 S CA 1.593 59.767 58.200 -0.043 0.000 1.039 178 S CB -0.337 62.757 63.200 -0.177 0.000 0.856 178 S HN 0.315 nan 8.310 nan 0.000 0.465 179 M N 0.410 119.952 119.600 -0.096 0.000 2.160 179 M HA 0.053 4.535 4.480 0.003 0.000 0.264 179 M C 2.340 178.616 176.300 -0.041 0.000 1.073 179 M CA 1.645 56.900 55.300 -0.075 0.000 1.142 179 M CB -0.261 32.286 32.600 -0.089 0.000 1.358 179 M HN 0.368 nan 8.290 nan 0.000 0.422 180 K N 0.305 120.686 120.400 -0.031 0.000 1.973 180 K HA -0.188 4.134 4.320 0.003 0.000 0.212 180 K C 1.636 178.232 176.600 -0.007 0.000 1.047 180 K CA 1.907 58.185 56.287 -0.015 0.000 0.937 180 K CB -0.260 32.236 32.500 -0.007 0.000 0.721 180 K HN 0.398 nan 8.250 nan 0.000 0.440 181 E N -0.954 119.246 120.200 -0.000 0.000 2.401 181 E HA -0.110 4.242 4.350 0.003 0.000 0.199 181 E C 0.920 177.523 176.600 0.006 0.000 1.023 181 E CA 0.617 57.022 56.400 0.008 0.000 0.859 181 E CB -0.017 29.695 29.700 0.019 0.000 0.780 181 E HN 0.728 nan 8.360 nan 0.000 0.523 182 G N 1.508 110.306 108.800 -0.003 0.000 2.205 182 G HA2 -0.263 3.699 3.960 0.003 0.000 0.261 182 G HA3 -0.263 3.699 3.960 0.003 0.000 0.261 182 G C 0.558 175.460 174.900 0.005 0.000 0.980 182 G CA 0.283 45.381 45.100 -0.003 0.000 0.632 182 G HN 0.028 nan 8.290 nan 0.000 0.533 183 K N 1.421 121.831 120.400 0.018 0.000 2.231 183 K HA 0.474 4.796 4.320 0.003 0.000 0.255 183 K C 1.351 177.984 176.600 0.055 0.000 1.108 183 K CA -1.070 55.238 56.287 0.036 0.000 0.997 183 K CB 0.289 32.817 32.500 0.047 0.000 1.549 183 K HN 0.142 nan 8.250 nan 0.000 0.419 184 L N 3.002 124.245 121.223 0.034 0.000 2.156 184 L HA -0.098 4.244 4.340 0.003 0.000 0.208 184 L C 1.137 178.081 176.870 0.124 0.000 1.095 184 L CA 1.458 56.320 54.840 0.036 0.000 0.770 184 L CB -0.300 41.758 42.059 -0.002 0.000 0.914 184 L HN 0.547 nan 8.230 nan 0.000 0.439 185 N N 0.367 119.125 118.700 0.097 0.000 2.039 185 N HA -0.222 4.520 4.740 0.003 0.000 0.193 185 N C 1.549 177.137 175.510 0.130 0.000 1.044 185 N CA 1.473 54.585 53.050 0.104 0.000 0.847 185 N CB -0.164 38.362 38.487 0.064 0.000 1.030 185 N HN 0.412 nan 8.380 nan 0.000 0.422 186 E N 0.153 120.419 120.200 0.111 0.000 2.136 186 E HA -0.248 4.104 4.350 0.003 0.000 0.208 186 E C 1.821 178.509 176.600 0.146 0.000 1.035 186 E CA 1.236 57.696 56.400 0.100 0.000 0.838 186 E CB -0.334 29.419 29.700 0.088 0.000 0.748 186 E HN 0.321 nan 8.360 nan 0.000 0.459 187 F N 1.350 121.338 119.950 0.064 0.000 2.051 187 F HA -0.184 4.345 4.527 0.003 0.000 0.296 187 F C 2.477 178.387 175.800 0.183 0.000 1.122 187 F CA 1.644 59.722 58.000 0.130 0.000 1.201 187 F CB -0.024 39.013 39.000 0.062 0.000 0.978 187 F HN -0.208 nan 8.300 nan 0.000 0.472 188 R N 0.079 120.831 120.500 0.420 0.000 2.152 188 R HA -0.145 4.197 4.340 0.003 0.000 0.232 188 R C 2.063 178.445 176.300 0.137 0.000 1.117 188 R CA 1.357 57.631 56.100 0.291 0.000 0.981 188 R CB -0.363 30.091 30.300 0.256 0.000 0.870 188 R HN 0.372 nan 8.270 nan 0.000 0.451 189 E N 0.724 120.977 120.200 0.089 0.000 2.072 189 E HA -0.192 4.160 4.350 0.003 0.000 0.191 189 E C 1.774 178.355 176.600 -0.033 0.000 0.985 189 E CA 1.019 57.437 56.400 0.030 0.000 0.801 189 E CB -0.073 29.640 29.700 0.021 0.000 0.750 189 E HN 0.299 nan 8.360 nan 0.000 0.452 190 K N 0.047 120.390 120.400 -0.094 0.000 2.057 190 K HA -0.132 4.190 4.320 0.003 0.000 0.206 190 K C 1.100 177.455 176.600 -0.408 0.000 1.050 190 K CA 1.110 57.226 56.287 -0.285 0.000 0.935 190 K CB -0.065 32.187 32.500 -0.413 0.000 0.715 190 K HN 0.097 nan 8.250 nan 0.000 0.439 191 Y N -0.093 120.104 120.300 -0.172 0.000 2.571 191 Y HA 0.239 4.791 4.550 0.003 0.000 0.275 191 Y C 1.286 177.187 175.900 0.002 0.000 1.179 191 Y CA -0.367 57.677 58.100 -0.093 0.000 1.242 191 Y CB 0.663 39.054 38.460 -0.115 0.000 1.126 191 Y HN 0.049 nan 8.280 nan 0.000 0.524 192 R N -1.612 118.944 120.500 0.093 0.000 5.102 192 R HA 0.091 4.433 4.340 0.003 0.000 0.103 192 R C 1.588 177.910 176.300 0.035 0.000 0.765 192 R CA -0.037 56.113 56.100 0.084 0.000 0.959 192 R CB -0.285 30.085 30.300 0.116 0.000 1.436 192 R HN -0.156 nan 8.270 nan 0.000 0.396 193 K N 2.472 122.892 120.400 0.033 0.000 2.127 193 K HA -0.106 4.216 4.320 0.003 0.000 0.208 193 K C 0.678 177.273 176.600 -0.007 0.000 1.047 193 K CA 1.732 58.028 56.287 0.014 0.000 0.927 193 K CB 0.055 32.566 32.500 0.017 0.000 0.716 193 K HN 0.065 nan 8.250 nan 0.000 0.450 194 K N 0.660 121.044 120.400 -0.027 0.000 2.681 194 K HA 0.169 4.491 4.320 0.003 0.000 0.211 194 K C -0.858 175.709 176.600 -0.054 0.000 1.075 194 K CA -0.108 56.152 56.287 -0.045 0.000 1.141 194 K CB 0.807 33.268 32.500 -0.065 0.000 0.896 194 K HN 0.107 nan 8.250 nan 0.000 0.470 195 V N -2.801 117.092 119.914 -0.036 0.000 2.888 195 V HA 0.383 4.505 4.120 0.003 0.000 0.309 195 V C -0.635 175.446 176.094 -0.022 0.000 1.114 195 V CA -0.811 61.470 62.300 -0.032 0.000 0.940 195 V CB 2.247 34.055 31.823 -0.025 0.000 1.021 195 V HN -0.001 nan 8.190 nan 0.000 0.426 196 D N 2.586 122.972 120.400 -0.023 0.000 2.455 196 D HA 0.313 4.956 4.640 0.003 0.000 0.228 196 D C 0.049 176.333 176.300 -0.027 0.000 1.070 196 D CA 0.630 54.615 54.000 -0.025 0.000 0.881 196 D CB 1.718 42.504 40.800 -0.024 0.000 1.087 196 D HN 0.416 nan 8.370 nan 0.000 0.498 197 I N 2.115 122.674 120.570 -0.018 0.000 2.512 197 I HA 0.269 4.441 4.170 0.003 0.000 0.287 197 I C -1.702 174.415 176.117 -0.000 0.000 1.069 197 I CA -0.658 60.635 61.300 -0.012 0.000 1.056 197 I CB 2.362 40.362 38.000 0.000 0.000 1.229 197 I HN -0.142 nan 8.210 nan 0.000 0.429 198 L N 8.732 129.952 121.223 -0.004 0.000 2.319 198 L HA 0.539 4.881 4.340 0.003 0.000 0.281 198 L C -1.679 175.194 176.870 0.005 0.000 1.005 198 L CA -0.636 54.211 54.840 0.011 0.000 0.828 198 L CB 1.574 43.642 42.059 0.016 0.000 1.227 198 L HN 0.476 nan 8.230 nan 0.000 0.415 199 L N 6.686 127.923 121.223 0.023 0.000 2.276 199 L HA 0.516 4.858 4.340 0.003 0.000 0.286 199 L C -0.354 176.473 176.870 -0.073 0.000 1.024 199 L CA -0.395 54.460 54.840 0.024 0.000 0.826 199 L CB 1.572 43.719 42.059 0.145 0.000 1.211 199 L HN 0.506 nan 8.230 nan 0.000 0.422 200 I N 2.018 122.526 120.570 -0.104 0.000 2.339 200 I HA 0.336 4.508 4.170 0.003 0.000 0.290 200 I C -0.130 175.887 176.117 -0.166 0.000 0.994 200 I CA -0.382 60.812 61.300 -0.176 0.000 1.191 200 I CB 1.597 39.495 38.000 -0.170 0.000 1.343 200 I HN 0.501 nan 8.210 nan 0.000 0.458 201 D N 4.889 125.170 120.400 -0.198 0.000 2.332 201 D HA 0.096 4.738 4.640 0.003 0.000 0.252 201 D C -0.311 175.942 176.300 -0.078 0.000 1.050 201 D CA -0.035 53.903 54.000 -0.104 0.000 0.970 201 D CB 1.097 41.881 40.800 -0.026 0.000 1.141 201 D HN 0.493 nan 8.370 nan 0.000 0.485 202 D N 1.072 121.444 120.400 -0.047 0.000 3.061 202 D HA -0.155 4.487 4.640 0.003 0.000 0.203 202 D C 0.879 177.213 176.300 0.057 0.000 1.245 202 D CA 0.224 54.227 54.000 0.004 0.000 0.812 202 D CB -0.261 40.565 40.800 0.042 0.000 0.857 202 D HN 0.096 nan 8.370 nan 0.000 0.387 203 V N 1.687 121.613 119.914 0.020 0.000 3.461 203 V HA -0.214 3.908 4.120 0.003 0.000 0.267 203 V C 1.900 178.142 176.094 0.247 0.000 1.186 203 V CA 1.435 63.812 62.300 0.129 0.000 1.154 203 V CB 0.164 32.003 31.823 0.026 0.000 0.802 203 V HN 0.340 nan 8.190 nan 0.000 0.474 204 Q N -0.916 118.986 119.800 0.170 0.000 2.500 204 Q HA -0.130 4.212 4.340 0.003 0.000 0.213 204 Q C 1.628 177.791 176.000 0.271 0.000 0.974 204 Q CA 1.330 57.246 55.803 0.188 0.000 0.918 204 Q CB -0.617 28.193 28.738 0.120 0.000 0.980 204 Q HN 0.701 nan 8.270 nan 0.000 0.505 205 F N 0.034 120.082 119.950 0.164 0.000 2.407 205 F HA 0.010 4.538 4.527 0.003 0.000 0.299 205 F C 0.912 176.818 175.800 0.176 0.000 1.097 205 F CA 0.567 58.654 58.000 0.146 0.000 1.422 205 F CB 0.322 39.391 39.000 0.115 0.000 1.067 205 F HN 0.058 nan 8.300 nan 0.000 0.539 206 L N 0.567 121.996 121.223 0.343 0.000 2.599 206 L HA 0.111 4.453 4.340 0.003 0.000 0.230 206 L C 0.612 177.526 176.870 0.073 0.000 1.141 206 L CA 0.211 55.180 54.840 0.214 0.000 0.877 206 L CB -1.017 41.230 42.059 0.314 0.000 1.009 206 L HN -0.044 nan 8.230 nan 0.000 0.447 207 I N 0.106 120.846 120.570 0.284 0.000 2.752 207 I HA 0.049 4.221 4.170 0.003 0.000 0.289 207 I C 1.675 177.785 176.117 -0.011 0.000 1.197 207 I CA 1.036 62.477 61.300 0.235 0.000 1.432 207 I CB -0.072 38.069 38.000 0.234 0.000 1.359 207 I HN 0.478 nan 8.210 nan 0.000 0.571 208 G N 5.284 114.046 108.800 -0.063 0.000 2.396 208 G HA2 -0.291 3.671 3.960 0.003 0.000 0.242 208 G HA3 -0.291 3.671 3.960 0.003 0.000 0.242 208 G C 0.594 175.421 174.900 -0.121 0.000 1.069 208 G CA -0.273 44.775 45.100 -0.086 0.000 0.633 208 G HN 0.559 nan 8.290 nan 0.000 0.517 209 K N 2.859 123.176 120.400 -0.139 0.000 2.989 209 K HA 0.181 4.503 4.320 0.003 0.000 0.264 209 K C 1.878 178.393 176.600 -0.141 0.000 1.228 209 K CA 0.967 57.185 56.287 -0.115 0.000 1.186 209 K CB -0.747 31.708 32.500 -0.074 0.000 1.409 209 K HN 0.744 nan 8.250 nan 0.000 0.271 210 T N -2.323 112.139 114.554 -0.153 0.000 2.822 210 T HA -0.179 4.173 4.350 0.003 0.000 0.270 210 T C 1.970 176.601 174.700 -0.114 0.000 1.064 210 T CA 1.314 63.315 62.100 -0.165 0.000 1.131 210 T CB -0.225 68.558 68.868 -0.141 0.000 0.858 210 T HN 0.416 nan 8.240 nan 0.000 0.483 211 G N 1.652 110.404 108.800 -0.081 0.000 2.552 211 G HA2 -0.182 3.780 3.960 0.003 0.000 0.216 211 G HA3 -0.182 3.780 3.960 0.003 0.000 0.216 211 G C 1.612 176.491 174.900 -0.034 0.000 1.240 211 G CA 1.067 46.133 45.100 -0.057 0.000 0.796 211 G HN 0.444 nan 8.290 nan 0.000 0.568 212 V N 0.791 120.698 119.914 -0.012 0.000 2.282 212 V HA -0.317 3.805 4.120 0.003 0.000 0.249 212 V C 2.929 179.095 176.094 0.119 0.000 1.057 212 V CA 2.476 64.815 62.300 0.066 0.000 1.032 212 V CB -0.811 31.097 31.823 0.142 0.000 0.645 212 V HN 0.464 nan 8.190 nan 0.000 0.447 213 Q N -0.645 119.158 119.800 0.005 0.000 2.197 213 Q HA -0.268 4.074 4.340 0.003 0.000 0.211 213 Q C 2.317 178.327 176.000 0.017 0.000 0.993 213 Q CA 2.330 58.099 55.803 -0.057 0.000 0.883 213 Q CB -0.402 28.150 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 1.643 176.451 174.700 0.180 0.000 1.038 214 T CA 1.501 63.614 62.100 0.021 0.000 1.144 214 T CB -0.156 68.712 68.868 -0.000 0.000 0.866 214 T HN 0.289 nan 8.240 nan 0.000 0.434 215 E N 1.259 121.585 120.200 0.210 0.000 2.106 215 E HA -0.019 4.333 4.350 0.003 0.000 0.192 215 E C 2.046 178.924 176.600 0.462 0.000 0.984 215 E CA 0.834 57.415 56.400 0.302 0.000 0.806 215 E CB -0.677 29.093 29.700 0.115 0.000 0.750 215 E HN 0.410 nan 8.360 nan 0.000 0.458 216 L N -0.293 121.245 121.223 0.525 0.000 2.046 216 L HA -0.146 4.196 4.340 0.003 0.000 0.208 216 L C 2.230 179.315 176.870 0.358 0.000 1.077 216 L CA 1.619 56.759 54.840 0.500 0.000 0.747 216 L CB -0.428 41.834 42.059 0.338 0.000 0.896 216 L HN 0.263 nan 8.230 nan 0.000 0.432 217 F N 0.618 120.629 119.950 0.103 0.000 2.063 217 F HA -0.364 4.165 4.527 0.003 0.000 0.298 217 F C 2.642 178.454 175.800 0.019 0.000 1.109 217 F CA 2.219 60.187 58.000 -0.054 0.000 1.212 217 F CB -0.513 38.324 39.000 -0.272 0.000 0.973 217 F HN 0.244 nan 8.300 nan 0.000 0.480 218 H N -0.637 118.543 119.070 0.183 0.000 2.357 218 H HA -0.076 4.482 4.556 0.003 0.000 0.301 218 H C 2.262 177.666 175.328 0.126 0.000 1.082 218 H CA 1.899 57.993 56.048 0.078 0.000 1.342 218 H CB -1.071 28.804 29.762 0.188 0.000 1.389 218 H HN 0.273 nan 8.280 nan 0.000 0.511 219 T N 1.575 116.340 114.554 0.350 0.000 2.699 219 T HA -0.211 4.141 4.350 0.003 0.000 0.268 219 T C 1.887 176.718 174.700 0.218 0.000 1.036 219 T CA 1.488 63.776 62.100 0.313 0.000 1.147 219 T CB -0.672 68.444 68.868 0.413 0.000 0.862 219 T HN 0.224 nan 8.240 nan 0.000 0.446 220 F N 2.788 122.776 119.950 0.064 0.000 2.026 220 F HA -0.194 4.335 4.527 0.003 0.000 0.296 220 F C 2.312 178.122 175.800 0.015 0.000 1.133 220 F CA 1.480 59.499 58.000 0.033 0.000 1.188 220 F CB -0.336 38.652 39.000 -0.020 0.000 0.968 220 F HN 0.042 nan 8.300 nan 0.000 0.476 221 N N 0.484 119.322 118.700 0.230 0.000 2.094 221 N HA -0.249 4.493 4.740 0.003 0.000 0.191 221 N C 1.863 177.432 175.510 0.097 0.000 1.023 221 N CA 1.764 54.880 53.050 0.111 0.000 0.857 221 N CB -0.631 37.816 38.487 -0.066 0.000 1.013 221 N HN 0.549 nan 8.380 nan 0.000 0.426 222 E N 0.629 120.890 120.200 0.101 0.000 2.072 222 E HA -0.025 4.327 4.350 0.003 0.000 0.190 222 E C 2.118 178.753 176.600 0.059 0.000 0.982 222 E CA 0.372 56.823 56.400 0.086 0.000 0.803 222 E CB 0.066 29.826 29.700 0.101 0.000 0.755 222 E HN 0.249 nan 8.360 nan 0.000 0.453 223 L N 0.391 121.633 121.223 0.032 0.000 2.056 223 L HA -0.198 4.144 4.340 0.003 0.000 0.207 223 L C 2.829 179.668 176.870 -0.051 0.000 1.078 223 L CA 1.155 55.980 54.840 -0.024 0.000 0.749 223 L CB -0.586 41.429 42.059 -0.073 0.000 0.901 223 L HN 0.346 nan 8.230 nan 0.000 0.433 224 H N 0.471 119.437 119.070 -0.173 0.000 2.357 224 H HA -0.161 4.397 4.556 0.003 0.000 0.301 224 H C 1.376 176.675 175.328 -0.049 0.000 1.082 224 H CA 1.619 57.574 56.048 -0.154 0.000 1.342 224 H CB 0.092 29.751 29.762 -0.171 0.000 1.389 224 H HN 0.284 nan 8.280 nan 0.000 0.511 225 D N -0.169 120.356 120.400 0.208 0.000 2.371 225 D HA -0.065 4.577 4.640 0.003 0.000 0.221 225 D C 1.056 177.401 176.300 0.075 0.000 0.986 225 D CA 0.854 54.944 54.000 0.151 0.000 0.899 225 D CB -0.036 40.823 40.800 0.098 0.000 0.902 225 D HN 0.401 nan 8.370 nan 0.000 0.530 226 S N -1.702 114.020 115.700 0.036 0.000 2.741 226 S HA 0.422 4.894 4.470 0.003 0.000 0.247 226 S C 1.448 176.032 174.600 -0.026 0.000 1.050 226 S CA -0.100 58.105 58.200 0.008 0.000 1.025 226 S CB 0.665 63.870 63.200 0.009 0.000 0.897 226 S HN 0.171 nan 8.310 nan 0.000 0.508 227 G N 1.938 110.704 108.800 -0.057 0.000 2.187 227 G HA2 -0.276 3.686 3.960 0.003 0.000 0.261 227 G HA3 -0.276 3.686 3.960 0.003 0.000 0.261 227 G C -0.092 174.738 174.900 -0.117 0.000 1.000 227 G CA 0.063 45.100 45.100 -0.104 0.000 0.718 227 G HN 0.442 nan 8.290 nan 0.000 0.519 228 K N 0.310 120.642 120.400 -0.114 0.000 2.339 228 K HA 0.307 4.629 4.320 0.003 0.000 0.286 228 K C 0.580 177.096 176.600 -0.140 0.000 1.050 228 K CA -0.470 55.757 56.287 -0.100 0.000 0.956 228 K CB 1.206 33.662 32.500 -0.074 0.000 0.990 228 K HN 0.436 nan 8.250 nan 0.000 0.475 229 Q N 3.001 122.744 119.800 -0.096 0.000 2.289 229 Q HA 0.181 4.523 4.340 0.003 0.000 0.273 229 Q C -0.750 175.201 176.000 -0.082 0.000 1.029 229 Q CA 0.468 56.220 55.803 -0.085 0.000 0.896 229 Q CB 0.200 28.921 28.738 -0.030 0.000 1.182 229 Q HN 0.485 nan 8.270 nan 0.000 0.385 230 I N 4.101 124.611 120.570 -0.099 0.000 2.433 230 I HA 0.477 4.649 4.170 0.003 0.000 0.292 230 I C -0.913 175.209 176.117 0.009 0.000 1.001 230 I CA -1.201 60.053 61.300 -0.077 0.000 1.119 230 I CB 1.998 39.882 38.000 -0.193 0.000 1.289 230 I HN 0.300 nan 8.210 nan 0.000 0.438 231 V N 7.095 127.016 119.914 0.012 0.000 2.577 231 V HA 0.509 4.631 4.120 0.003 0.000 0.303 231 V C -0.336 175.735 176.094 -0.037 0.000 1.042 231 V CA -0.408 61.899 62.300 0.012 0.000 0.872 231 V CB 2.204 34.029 31.823 0.003 0.000 0.998 231 V HN 0.488 nan 8.190 nan 0.000 0.423 232 I N 3.632 124.147 120.570 -0.092 0.000 2.465 232 I HA 0.517 4.689 4.170 0.003 0.000 0.291 232 I C -0.547 175.246 176.117 -0.539 0.000 1.014 232 I CA -0.273 60.860 61.300 -0.278 0.000 1.093 232 I CB 1.933 39.744 38.000 -0.315 0.000 1.267 232 I HN 0.495 nan 8.210 nan 0.000 0.431 233 C N 3.778 122.816 119.300 -0.437 0.000 2.355 233 C HA 0.742 5.204 4.460 0.003 0.000 0.332 233 C C 0.329 175.056 174.990 -0.439 0.000 1.255 233 C CA -0.293 58.474 59.018 -0.417 0.000 1.792 233 C CB 1.195 28.818 27.740 -0.196 0.000 2.300 233 C HN 0.802 nan 8.230 nan 0.000 0.515 234 S N 0.724 116.169 115.700 -0.426 0.000 2.536 234 S HA 0.357 4.829 4.470 0.003 0.000 0.271 234 S C 0.265 174.843 174.600 -0.037 0.000 1.134 234 S CA -0.401 57.657 58.200 -0.238 0.000 0.897 234 S CB 1.178 64.196 63.200 -0.304 0.000 1.094 234 S HN 0.884 nan 8.310 nan 0.000 0.473 235 D N 2.271 122.683 120.400 0.020 0.000 2.349 235 D HA 0.110 4.752 4.640 0.003 0.000 0.224 235 D C 0.515 176.891 176.300 0.127 0.000 1.029 235 D CA 0.346 54.388 54.000 0.070 0.000 0.879 235 D CB 0.140 40.976 40.800 0.059 0.000 0.906 235 D HN 0.195 nan 8.370 nan 0.000 0.528 236 R N 0.269 120.840 120.500 0.118 0.000 2.808 236 R HA 0.336 4.678 4.340 0.003 0.000 0.272 236 R C -0.807 175.508 176.300 0.026 0.000 0.995 236 R CA -0.852 55.305 56.100 0.096 0.000 0.917 236 R CB 1.520 31.837 30.300 0.029 0.000 1.217 236 R HN 0.124 nan 8.270 nan 0.000 0.471 237 E N 2.762 122.803 120.200 -0.266 0.000 2.371 237 E HA 0.249 4.602 4.350 0.003 0.000 0.257 237 E C -1.882 174.559 176.600 -0.266 0.000 1.134 237 E CA -1.615 54.387 56.400 -0.664 0.000 0.919 237 E CB 0.519 29.565 29.700 -1.089 0.000 1.025 237 E HN 0.257 nan 8.360 nan 0.000 0.438 238 P HA -0.279 nan 4.420 nan 0.000 0.216 238 P C 1.242 178.424 177.300 -0.196 0.000 1.167 238 P CA 1.524 64.430 63.100 -0.324 0.000 0.914 238 P CB 0.065 31.479 31.700 -0.476 0.000 0.793 239 Q N -0.141 119.546 119.800 -0.188 0.000 1.998 239 Q HA -0.213 4.129 4.340 0.003 0.000 0.209 239 Q C 1.965 177.908 176.000 -0.094 0.000 1.002 239 Q CA 1.730 57.460 55.803 -0.122 0.000 0.858 239 Q CB -1.332 27.343 28.738 -0.105 0.000 0.932 239 Q HN 0.149 nan 8.270 nan 0.000 0.416 240 K N 0.543 120.884 120.400 -0.098 0.000 2.589 240 K HA 0.016 4.338 4.320 0.003 0.000 0.195 240 K C 0.236 176.806 176.600 -0.050 0.000 1.040 240 K CA 0.120 56.372 56.287 -0.058 0.000 0.950 240 K CB -0.502 31.971 32.500 -0.046 0.000 0.781 240 K HN 0.135 nan 8.250 nan 0.000 0.486 241 L N 1.925 123.094 121.223 -0.091 0.000 2.433 241 L HA 0.031 4.373 4.340 0.003 0.000 0.284 241 L C 0.419 177.293 176.870 0.006 0.000 1.120 241 L CA -0.466 54.296 54.840 -0.130 0.000 0.879 241 L CB 0.196 42.005 42.059 -0.416 0.000 1.232 241 L HN 0.144 nan 8.230 nan 0.000 0.454 242 S N 3.322 119.065 115.700 0.071 0.000 2.584 242 S HA 0.057 4.529 4.470 0.003 0.000 0.270 242 S C 0.477 175.211 174.600 0.223 0.000 1.346 242 S CA -0.484 57.784 58.200 0.113 0.000 1.018 242 S CB 0.594 63.839 63.200 0.076 0.000 0.899 242 S HN 0.746 nan 8.310 nan 0.000 0.542 243 E N 0.073 120.357 120.200 0.141 0.000 2.183 243 E HA -0.220 4.133 4.350 0.003 0.000 0.196 243 E C -1.225 175.459 176.600 0.140 0.000 1.364 243 E CA 0.597 57.056 56.400 0.099 0.000 0.700 243 E CB -1.614 28.113 29.700 0.046 0.000 1.106 243 E HN 0.510 nan 8.360 nan 0.000 0.347 244 F N 0.347 120.278 119.950 -0.031 0.000 2.540 244 F HA 0.197 4.725 4.527 0.003 0.000 0.317 244 F C 0.693 176.434 175.800 -0.098 0.000 1.104 244 F CA -0.724 57.250 58.000 -0.043 0.000 0.913 244 F CB 1.625 40.620 39.000 -0.010 0.000 1.170 244 F HN -0.098 nan 8.300 nan 0.000 0.450 245 Q N 4.196 123.925 119.800 -0.120 0.000 2.244 245 Q HA -0.036 4.306 4.340 0.003 0.000 0.276 245 Q C 0.713 176.630 176.000 -0.139 0.000 1.122 245 Q CA 0.128 55.831 55.803 -0.166 0.000 0.920 245 Q CB 0.500 29.068 28.738 -0.282 0.000 1.186 245 Q HN 0.621 nan 8.270 nan 0.000 0.393 246 D N 3.282 123.610 120.400 -0.121 0.000 2.191 246 D HA -0.280 4.362 4.640 0.003 0.000 0.190 246 D C 1.790 177.990 176.300 -0.167 0.000 1.007 246 D CA 1.999 55.926 54.000 -0.121 0.000 0.865 246 D CB 0.041 40.779 40.800 -0.104 0.000 0.929 246 D HN 0.640 nan 8.370 nan 0.000 0.447 247 R N 0.827 121.197 120.500 -0.217 0.000 2.105 247 R HA -0.091 4.251 4.340 0.003 0.000 0.239 247 R C 2.620 178.852 176.300 -0.114 0.000 1.135 247 R CA 0.909 56.894 56.100 -0.192 0.000 0.967 247 R CB -0.844 29.197 30.300 -0.431 0.000 0.861 247 R HN 0.220 nan 8.270 nan 0.000 0.442 248 L N 1.188 122.278 121.223 -0.221 0.000 1.988 248 L HA -0.145 4.197 4.340 0.003 0.000 0.207 248 L C 2.509 178.898 176.870 -0.800 0.000 1.071 248 L CA 1.311 55.956 54.840 -0.324 0.000 0.744 248 L CB -0.276 41.623 42.059 -0.268 0.000 0.893 248 L HN 0.103 nan 8.230 nan 0.000 0.433 249 V N 0.193 119.754 119.914 -0.589 0.000 2.250 249 V HA -0.353 3.769 4.120 0.003 0.000 0.250 249 V C 2.663 178.518 176.094 -0.400 0.000 1.060 249 V CA 2.213 64.189 62.300 -0.540 0.000 1.030 249 V CB -1.089 30.612 31.823 -0.204 0.000 0.643 249 V HN 0.693 nan 8.190 nan 0.000 0.445 250 S N -0.216 115.322 115.700 -0.270 0.000 2.469 250 S HA -0.168 4.304 4.470 0.003 0.000 0.238 250 S C 1.949 176.432 174.600 -0.194 0.000 0.998 250 S CA 0.883 58.976 58.200 -0.179 0.000 0.957 250 S CB -0.409 62.720 63.200 -0.118 0.000 0.764 250 S HN 0.496 nan 8.310 nan 0.000 0.514 251 R N 0.126 120.418 120.500 -0.348 0.000 2.119 251 R HA 0.171 4.513 4.340 0.003 0.000 0.222 251 R C 1.579 177.765 176.300 -0.188 0.000 1.088 251 R CA 0.687 56.506 56.100 -0.469 0.000 0.984 251 R CB -0.716 28.968 30.300 -1.026 0.000 0.884 251 R HN 0.484 nan 8.270 nan 0.000 0.447 252 F N 1.630 121.418 119.950 -0.270 0.000 2.216 252 F HA -0.085 4.444 4.527 0.003 0.000 0.300 252 F C 2.201 177.873 175.800 -0.214 0.000 1.085 252 F CA 0.905 58.773 58.000 -0.221 0.000 1.326 252 F CB -0.652 38.023 39.000 -0.542 0.000 1.027 252 F HN 0.069 nan 8.300 nan 0.000 0.497 253 Q N -0.307 119.488 119.800 -0.009 0.000 2.354 253 Q HA -0.039 4.303 4.340 0.003 0.000 0.203 253 Q C 1.846 177.886 176.000 0.066 0.000 0.933 253 Q CA 0.639 56.432 55.803 -0.017 0.000 0.901 253 Q CB -0.270 28.430 28.738 -0.064 0.000 1.007 253 Q HN 0.511 nan 8.270 nan 0.000 0.495 254 M N -1.225 118.432 119.600 0.095 0.000 2.818 254 M HA 0.165 4.647 4.480 0.003 0.000 0.226 254 M C 0.601 177.026 176.300 0.209 0.000 1.050 254 M CA 0.616 55.997 55.300 0.136 0.000 1.059 254 M CB -0.103 32.575 32.600 0.130 0.000 1.634 254 M HN -0.003 nan 8.290 nan 0.000 0.545 255 G N 0.664 109.589 108.800 0.208 0.000 3.137 255 G HA2 0.584 4.547 3.960 0.003 0.000 0.196 255 G HA3 0.584 4.547 3.960 0.003 0.000 0.196 255 G C -1.211 173.800 174.900 0.186 0.000 1.135 255 G CA -1.038 44.199 45.100 0.228 0.000 0.803 255 G HN 0.211 nan 8.290 nan 0.000 0.619 256 L N 0.899 122.232 121.223 0.183 0.000 2.326 256 L HA 0.535 4.877 4.340 0.003 0.000 0.278 256 L C -0.624 176.367 176.870 0.203 0.000 1.092 256 L CA -0.671 54.258 54.840 0.148 0.000 0.810 256 L CB 1.582 43.676 42.059 0.058 0.000 1.153 256 L HN 0.096 nan 8.230 nan 0.000 0.439 257 V N 2.455 122.510 119.914 0.236 0.000 2.398 257 V HA 0.578 4.700 4.120 0.003 0.000 0.282 257 V C 0.045 176.360 176.094 0.368 0.000 1.014 257 V CA -0.533 61.957 62.300 0.316 0.000 0.838 257 V CB 1.177 33.152 31.823 0.253 0.000 1.018 257 V HN 0.833 nan 8.190 nan 0.000 0.432 258 A N 4.058 127.042 122.820 0.273 0.000 2.337 258 A HA 0.842 5.164 4.320 0.003 0.000 0.329 258 A C -0.391 177.226 177.584 0.056 0.000 1.146 258 A CA -0.772 51.373 52.037 0.180 0.000 0.800 258 A CB 1.552 20.416 19.000 -0.227 0.000 1.220 258 A HN 0.732 nan 8.150 nan 0.000 0.472 259 K N 3.094 123.461 120.400 -0.055 0.000 2.274 259 K HA 0.618 4.940 4.320 0.003 0.000 0.262 259 K C -1.447 174.998 176.600 -0.259 0.000 0.961 259 K CA -0.434 55.542 56.287 -0.518 0.000 0.833 259 K CB 0.790 32.917 32.500 -0.621 0.000 1.102 259 K HN 0.704 nan 8.250 nan 0.000 0.436 260 L N 3.702 124.760 121.223 -0.275 0.000 2.334 260 L HA 0.359 4.701 4.340 0.003 0.000 0.277 260 L C -0.039 176.766 176.870 -0.108 0.000 1.075 260 L CA -0.283 54.489 54.840 -0.113 0.000 0.804 260 L CB 1.315 43.336 42.059 -0.065 0.000 1.174 260 L HN 0.690 nan 8.230 nan 0.000 0.438 261 E N 3.439 123.610 120.200 -0.049 0.000 2.343 261 E HA 0.390 4.742 4.350 0.003 0.000 0.270 261 E C -2.492 174.091 176.600 -0.029 0.000 0.895 261 E CA -2.018 54.360 56.400 -0.038 0.000 0.767 261 E CB 1.948 31.633 29.700 -0.025 0.000 1.248 261 E HN 0.333 nan 8.360 nan 0.000 0.440 262 P HA 0.030 nan 4.420 nan 0.000 0.265 262 P C -2.337 174.939 177.300 -0.039 0.000 1.187 262 P CA -0.690 62.390 63.100 -0.033 0.000 0.766 262 P CB -0.197 31.488 31.700 -0.024 0.000 0.820 263 P HA 0.114 nan 4.420 nan 0.000 0.274 263 P C -0.451 176.817 177.300 -0.054 0.000 1.246 263 P CA -0.079 62.983 63.100 -0.064 0.000 0.795 263 P CB 0.524 32.166 31.700 -0.097 0.000 1.006 264 D N -1.342 119.028 120.400 -0.050 0.000 2.411 264 D HA 0.038 4.680 4.640 0.003 0.000 0.251 264 D C 1.209 177.478 176.300 -0.052 0.000 1.201 264 D CA -0.547 53.427 54.000 -0.044 0.000 0.996 264 D CB 0.358 41.136 40.800 -0.036 0.000 1.101 264 D HN 0.518 nan 8.370 nan 0.000 0.504 265 E N -0.367 119.805 120.200 -0.048 0.000 2.058 265 E HA -0.349 4.003 4.350 0.003 0.000 0.194 265 E C 1.636 178.205 176.600 -0.052 0.000 0.997 265 E CA 1.501 57.869 56.400 -0.052 0.000 0.801 265 E CB -0.006 29.666 29.700 -0.048 0.000 0.746 265 E HN 0.673 nan 8.360 nan 0.000 0.450 266 E N -0.533 119.640 120.200 -0.045 0.000 2.049 266 E HA -0.210 4.142 4.350 0.003 0.000 0.198 266 E C 1.919 178.486 176.600 -0.056 0.000 1.007 266 E CA 2.092 58.465 56.400 -0.044 0.000 0.809 266 E CB -0.118 29.560 29.700 -0.037 0.000 0.749 266 E HN 0.222 nan 8.360 nan 0.000 0.450 267 T N 0.334 114.850 114.554 -0.064 0.000 2.867 267 T HA -0.097 4.255 4.350 0.003 0.000 0.268 267 T C 1.819 176.460 174.700 -0.098 0.000 1.057 267 T CA 1.083 63.133 62.100 -0.084 0.000 1.136 267 T CB -0.219 68.595 68.868 -0.090 0.000 0.874 267 T HN 0.169 nan 8.240 nan 0.000 0.466 268 R N 1.066 121.515 120.500 -0.086 0.000 2.081 268 R HA -0.043 4.299 4.340 0.003 0.000 0.235 268 R C 2.324 178.575 176.300 -0.081 0.000 1.131 268 R CA 1.295 57.342 56.100 -0.089 0.000 0.960 268 R CB -0.018 30.235 30.300 -0.078 0.000 0.856 268 R HN 0.314 nan 8.270 nan 0.000 0.436 269 K N -0.499 119.860 120.400 -0.068 0.000 2.097 269 K HA -0.067 4.255 4.320 0.003 0.000 0.206 269 K C 2.106 178.671 176.600 -0.059 0.000 1.049 269 K CA 1.676 57.928 56.287 -0.057 0.000 0.933 269 K CB -0.005 32.468 32.500 -0.045 0.000 0.717 269 K HN 0.071 nan 8.250 nan 0.000 0.442 270 S N 1.175 116.834 115.700 -0.069 0.000 2.383 270 S HA -0.049 4.423 4.470 0.003 0.000 0.227 270 S C 1.932 176.479 174.600 -0.088 0.000 1.026 270 S CA 0.889 59.045 58.200 -0.073 0.000 0.981 270 S CB -0.148 63.004 63.200 -0.081 0.000 0.818 270 S HN 0.205 nan 8.310 nan 0.000 0.472 271 I N 1.605 122.108 120.570 -0.112 0.000 2.252 271 I HA -0.184 3.988 4.170 0.003 0.000 0.245 271 I C 2.700 178.765 176.117 -0.088 0.000 1.102 271 I CA 1.065 62.286 61.300 -0.131 0.000 1.385 271 I CB -0.501 37.399 38.000 -0.167 0.000 1.064 271 I HN 0.261 nan 8.210 nan 0.000 0.414 272 A N 0.620 123.396 122.820 -0.074 0.000 1.933 272 A HA -0.217 4.105 4.320 0.003 0.000 0.218 272 A C 2.414 179.971 177.584 -0.045 0.000 1.175 272 A CA 1.508 53.511 52.037 -0.056 0.000 0.628 272 A CB -0.554 18.413 19.000 -0.054 0.000 0.814 272 A HN 0.301 nan 8.150 nan 0.000 0.444 273 R N -0.920 119.554 120.500 -0.044 0.000 2.066 273 R HA -0.103 4.239 4.340 0.003 0.000 0.232 273 R C 2.211 178.492 176.300 -0.032 0.000 1.131 273 R CA 1.647 57.727 56.100 -0.033 0.000 0.955 273 R CB -0.147 30.135 30.300 -0.030 0.000 0.851 273 R HN 0.387 nan 8.270 nan 0.000 0.432 274 K N 0.309 120.686 120.400 -0.039 0.000 2.283 274 K HA -0.051 4.271 4.320 0.003 0.000 0.202 274 K C 1.811 178.394 176.600 -0.028 0.000 1.048 274 K CA 1.093 57.362 56.287 -0.030 0.000 0.948 274 K CB 0.001 32.481 32.500 -0.033 0.000 0.742 274 K HN 0.023 nan 8.250 nan 0.000 0.458 275 M N -0.325 119.255 119.600 -0.033 0.000 2.132 275 M HA -0.047 4.435 4.480 0.003 0.000 0.263 275 M C 1.619 177.893 176.300 -0.043 0.000 1.065 275 M CA 1.310 56.594 55.300 -0.026 0.000 1.122 275 M CB -0.046 32.538 32.600 -0.027 0.000 1.365 275 M HN 0.165 nan 8.290 nan 0.000 0.411 276 L N -0.315 120.883 121.223 -0.042 0.000 1.994 276 L HA -0.268 4.074 4.340 0.003 0.000 0.208 276 L C 2.230 179.059 176.870 -0.069 0.000 1.071 276 L CA 1.633 56.448 54.840 -0.042 0.000 0.745 276 L CB -0.666 41.379 42.059 -0.024 0.000 0.892 276 L HN 0.347 nan 8.230 nan 0.000 0.431 277 E N 0.247 120.409 120.200 -0.063 0.000 2.048 277 E HA -0.298 4.054 4.350 0.003 0.000 0.202 277 E C 2.151 178.600 176.600 -0.252 0.000 1.021 277 E CA 1.841 58.190 56.400 -0.084 0.000 0.825 277 E CB -0.307 29.368 29.700 -0.042 0.000 0.756 277 E HN 0.462 nan 8.360 nan 0.000 0.454 278 I N 1.201 121.645 120.570 -0.209 0.000 2.300 278 I HA -0.258 3.914 4.170 0.003 0.000 0.252 278 I C 1.918 177.777 176.117 -0.431 0.000 1.119 278 I CA 1.096 62.227 61.300 -0.281 0.000 1.384 278 I CB -0.252 37.679 38.000 -0.116 0.000 1.062 278 I HN 0.080 nan 8.210 nan 0.000 0.426 279 E N -0.487 119.544 120.200 -0.282 0.000 2.479 279 E HA -0.011 4.341 4.350 0.003 0.000 0.193 279 E C -0.042 176.502 176.600 -0.093 0.000 1.049 279 E CA 0.013 56.309 56.400 -0.172 0.000 0.870 279 E CB -0.072 29.590 29.700 -0.062 0.000 0.944 279 E HN 0.449 nan 8.360 nan 0.000 0.492 280 H N -0.885 118.186 119.070 0.001 0.000 2.741 280 H HA -0.167 4.391 4.556 0.003 0.000 0.305 280 H C 0.759 176.088 175.328 0.001 0.000 1.169 280 H CA 1.029 57.077 56.048 0.000 0.000 1.144 280 H CB -1.878 27.883 29.762 -0.002 0.000 1.397 280 H HN 0.252 nan 8.280 nan 0.000 0.409 281 G N -0.341 108.494 108.800 0.058 0.000 2.583 281 G HA2 0.534 4.496 3.960 0.003 0.000 0.280 281 G HA3 0.534 4.496 3.960 0.003 0.000 0.280 281 G C -0.343 174.577 174.900 0.034 0.000 1.376 281 G CA -0.035 45.091 45.100 0.043 0.000 1.043 281 G HN 0.278 nan 8.290 nan 0.000 0.538 282 E N -1.522 118.693 120.200 0.025 0.000 2.431 282 E HA 0.443 4.795 4.350 0.003 0.000 0.287 282 E C -2.025 174.586 176.600 0.019 0.000 1.032 282 E CA -0.573 55.839 56.400 0.021 0.000 0.839 282 E CB 1.504 31.218 29.700 0.024 0.000 1.218 282 E HN 0.381 nan 8.360 nan 0.000 0.424 283 L N 2.687 123.918 121.223 0.013 0.000 2.469 283 L HA 0.554 4.896 4.340 0.003 0.000 0.256 283 L C -2.480 174.396 176.870 0.011 0.000 1.006 283 L CA -2.183 52.664 54.840 0.013 0.000 0.832 283 L CB 2.384 44.448 42.059 0.008 0.000 1.421 283 L HN 0.491 nan 8.230 nan 0.000 0.410 284 P HA 0.043 nan 4.420 nan 0.000 0.268 284 P C -0.005 177.301 177.300 0.010 0.000 1.204 284 P CA -0.344 62.760 63.100 0.008 0.000 0.768 284 P CB 0.425 32.127 31.700 0.003 0.000 0.842 285 E N 2.380 122.585 120.200 0.008 0.000 2.527 285 E HA -0.178 4.174 4.350 0.003 0.000 0.204 285 E C -0.158 176.451 176.600 0.015 0.000 1.132 285 E CA 1.091 57.496 56.400 0.009 0.000 0.905 285 E CB -0.399 29.304 29.700 0.006 0.000 0.875 285 E HN 0.584 nan 8.360 nan 0.000 0.548 286 E N -0.505 119.707 120.200 0.019 0.000 2.536 286 E HA 0.095 4.447 4.350 0.003 0.000 0.220 286 E C 1.682 178.314 176.600 0.054 0.000 0.876 286 E CA 0.081 56.500 56.400 0.030 0.000 1.190 286 E CB 0.526 30.234 29.700 0.013 0.000 1.191 286 E HN 0.024 nan 8.360 nan 0.000 0.557 287 V N 1.270 121.207 119.914 0.039 0.000 2.426 287 V HA -0.052 4.070 4.120 0.003 0.000 0.242 287 V C 2.170 178.315 176.094 0.086 0.000 1.036 287 V CA 1.003 63.337 62.300 0.056 0.000 1.044 287 V CB -0.269 31.561 31.823 0.012 0.000 0.688 287 V HN 0.254 nan 8.190 nan 0.000 0.462 288 L N 0.443 121.691 121.223 0.042 0.000 1.997 288 L HA -0.308 4.034 4.340 0.003 0.000 0.216 288 L C 2.399 179.285 176.870 0.028 0.000 1.074 288 L CA 2.420 57.273 54.840 0.022 0.000 0.763 288 L CB -0.455 41.608 42.059 0.006 0.000 0.890 288 L HN 0.404 nan 8.230 nan 0.000 0.434 289 N N -0.221 118.502 118.700 0.039 0.000 2.005 289 N HA -0.306 4.436 4.740 0.003 0.000 0.199 289 N C 1.590 177.126 175.510 0.043 0.000 1.054 289 N CA 2.073 55.142 53.050 0.033 0.000 0.864 289 N CB -0.807 37.707 38.487 0.045 0.000 1.063 289 N HN 0.424 nan 8.380 nan 0.000 0.428 290 F N 1.200 121.132 119.950 -0.030 0.000 2.111 290 F HA -0.268 4.261 4.527 0.003 0.000 0.300 290 F C 2.024 177.803 175.800 -0.034 0.000 1.088 290 F CA 1.307 59.289 58.000 -0.030 0.000 1.243 290 F CB -0.431 38.550 39.000 -0.032 0.000 0.996 290 F HN -0.118 nan 8.300 nan 0.000 0.483 291 V N 0.294 120.216 119.914 0.013 0.000 2.270 291 V HA -0.239 3.883 4.120 0.003 0.000 0.245 291 V C 2.600 178.606 176.094 -0.147 0.000 1.043 291 V CA 1.803 64.050 62.300 -0.088 0.000 1.014 291 V CB -1.499 30.318 31.823 -0.011 0.000 0.645 291 V HN 0.463 nan 8.190 nan 0.000 0.447 292 A N -1.137 121.626 122.820 -0.096 0.000 2.248 292 A HA -0.106 4.216 4.320 0.003 0.000 0.210 292 A C 1.940 179.457 177.584 -0.112 0.000 1.174 292 A CA 1.224 53.206 52.037 -0.091 0.000 0.750 292 A CB -0.386 18.575 19.000 -0.064 0.000 0.780 292 A HN 0.671 nan 8.150 nan 0.000 0.478 293 E N -1.352 118.747 120.200 -0.168 0.000 2.485 293 E HA 0.072 4.424 4.350 0.003 0.000 0.213 293 E C 0.305 176.767 176.600 -0.229 0.000 0.923 293 E CA -0.079 56.218 56.400 -0.173 0.000 1.054 293 E CB 0.327 29.932 29.700 -0.157 0.000 1.077 293 E HN 0.533 nan 8.360 nan 0.000 0.509 294 N N 0.120 118.622 118.700 -0.329 0.000 2.143 294 N HA 0.072 4.814 4.740 0.003 0.000 0.222 294 N C -0.333 175.063 175.510 -0.190 0.000 1.264 294 N CA 0.245 53.100 53.050 -0.324 0.000 0.897 294 N CB 2.211 40.328 38.487 -0.617 0.000 1.092 294 N HN -0.137 nan 8.380 nan 0.000 0.516 295 V N 3.235 123.062 119.914 -0.144 0.000 2.204 295 V HA 0.125 4.247 4.120 0.003 0.000 0.264 295 V C 0.037 176.108 176.094 -0.038 0.000 1.106 295 V CA -0.299 61.976 62.300 -0.042 0.000 0.947 295 V CB 0.553 32.358 31.823 -0.029 0.000 1.164 295 V HN 0.128 nan 8.190 nan 0.000 0.461 296 D N -0.812 119.565 120.400 -0.038 0.000 2.395 296 D HA 0.015 4.657 4.640 0.003 0.000 0.213 296 D C 0.805 177.095 176.300 -0.016 0.000 1.110 296 D CA -0.155 53.824 54.000 -0.035 0.000 0.835 296 D CB 0.376 41.147 40.800 -0.049 0.000 0.965 296 D HN 0.332 nan 8.370 nan 0.000 0.505 297 D N 1.404 121.805 120.400 0.002 0.000 2.119 297 D HA -0.098 4.544 4.640 0.003 0.000 0.199 297 D C 0.944 177.247 176.300 0.005 0.000 0.987 297 D CA 1.223 55.228 54.000 0.008 0.000 0.858 297 D CB -0.100 40.712 40.800 0.020 0.000 1.008 297 D HN 0.437 nan 8.370 nan 0.000 0.450 298 N N -0.793 117.916 118.700 0.015 0.000 2.831 298 N HA 0.162 4.904 4.740 0.003 0.000 0.276 298 N C 0.542 176.059 175.510 0.011 0.000 1.416 298 N CA -0.578 52.477 53.050 0.009 0.000 0.799 298 N CB 1.597 40.095 38.487 0.017 0.000 1.554 298 N HN -0.030 nan 8.380 nan 0.000 0.541 299 L N -0.355 120.868 121.223 -0.001 0.000 2.492 299 L HA 0.143 4.485 4.340 0.003 0.000 0.223 299 L C 2.632 179.521 176.870 0.031 0.000 1.132 299 L CA 0.312 55.149 54.840 -0.004 0.000 0.850 299 L CB -0.274 41.761 42.059 -0.039 0.000 0.966 299 L HN 0.591 nan 8.230 nan 0.000 0.454 300 R N 0.851 121.381 120.500 0.050 0.000 2.075 300 R HA -0.109 4.233 4.340 0.003 0.000 0.232 300 R C 2.391 178.756 176.300 0.109 0.000 1.126 300 R CA 1.249 57.395 56.100 0.077 0.000 0.963 300 R CB 0.068 30.412 30.300 0.073 0.000 0.858 300 R HN 0.253 nan 8.270 nan 0.000 0.435 301 R N 0.319 120.896 120.500 0.127 0.000 2.090 301 R HA -0.036 4.306 4.340 0.003 0.000 0.228 301 R C 2.402 178.805 176.300 0.172 0.000 1.110 301 R CA 0.972 57.216 56.100 0.240 0.000 0.973 301 R CB -0.444 30.000 30.300 0.239 0.000 0.869 301 R HN 0.255 nan 8.270 nan 0.000 0.440 302 L N 1.196 122.461 121.223 0.069 0.000 1.990 302 L HA -0.261 4.081 4.340 0.003 0.000 0.213 302 L C 2.710 179.559 176.870 -0.036 0.000 1.072 302 L CA 1.765 56.600 54.840 -0.008 0.000 0.755 302 L CB -0.323 41.722 42.059 -0.023 0.000 0.889 302 L HN 0.226 nan 8.230 nan 0.000 0.432 303 R N -0.407 120.094 120.500 0.003 0.000 2.081 303 R HA -0.148 4.194 4.340 0.003 0.000 0.235 303 R C 2.134 178.430 176.300 -0.006 0.000 1.131 303 R CA 1.439 57.540 56.100 0.001 0.000 0.960 303 R CB -0.549 29.773 30.300 0.037 0.000 0.856 303 R HN 0.517 nan 8.270 nan 0.000 0.436 304 G N 0.385 109.218 108.800 0.054 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 1.529 176.339 174.900 -0.151 0.000 1.195 304 G CA 1.267 46.433 45.100 0.110 0.000 0.779 304 G HN 0.516 nan 8.290 nan 0.000 0.577 305 A N 0.946 123.440 122.820 -0.543 0.000 1.859 305 A HA -0.078 4.244 4.320 0.003 0.000 0.217 305 A C 2.428 179.805 177.584 -0.346 0.000 1.198 305 A CA 1.701 53.219 52.037 -0.865 0.000 0.629 305 A CB -0.581 17.924 19.000 -0.825 0.000 0.830 305 A HN 0.403 nan 8.150 nan 0.000 0.446 306 I N -0.543 119.907 120.570 -0.200 0.000 2.399 306 I HA -0.284 3.889 4.170 0.003 0.000 0.254 306 I C 2.214 178.292 176.117 -0.065 0.000 1.146 306 I CA 1.302 62.540 61.300 -0.103 0.000 1.412 306 I CB -0.334 37.626 38.000 -0.067 0.000 1.076 306 I HN 0.376 nan 8.210 nan 0.000 0.432 307 I N 0.205 120.740 120.570 -0.059 0.000 2.339 307 I HA -0.214 3.958 4.170 0.003 0.000 0.245 307 I C 2.552 178.667 176.117 -0.003 0.000 1.096 307 I CA 0.673 61.965 61.300 -0.014 0.000 1.408 307 I CB -0.181 37.826 38.000 0.011 0.000 1.092 307 I HN 0.076 nan 8.210 nan 0.000 0.423 308 K N 1.307 121.690 120.400 -0.029 0.000 2.034 308 K HA -0.249 4.073 4.320 0.003 0.000 0.214 308 K C 1.944 178.560 176.600 0.027 0.000 1.051 308 K CA 1.891 58.181 56.287 0.005 0.000 0.931 308 K CB -0.367 32.099 32.500 -0.056 0.000 0.715 308 K HN 0.012 nan 8.250 nan 0.000 0.446 309 L N 0.772 121.983 121.223 -0.021 0.000 2.012 309 L HA -0.147 4.195 4.340 0.003 0.000 0.210 309 L C 2.199 179.124 176.870 0.091 0.000 1.073 309 L CA 1.611 56.465 54.840 0.023 0.000 0.748 309 L CB -0.753 41.290 42.059 -0.026 0.000 0.891 309 L HN 0.273 nan 8.230 nan 0.000 0.431 310 L N -1.654 119.598 121.223 0.048 0.000 2.081 310 L HA -0.259 4.084 4.340 0.003 0.000 0.212 310 L C 2.485 179.394 176.870 0.065 0.000 1.080 310 L CA 0.954 55.826 54.840 0.053 0.000 0.754 310 L CB -0.783 41.293 42.059 0.029 0.000 0.893 310 L HN 0.130 nan 8.230 nan 0.000 0.433 311 V N -0.963 118.994 119.914 0.072 0.000 2.407 311 V HA -0.325 3.797 4.120 0.003 0.000 0.248 311 V C 2.214 178.359 176.094 0.086 0.000 1.055 311 V CA 1.831 64.172 62.300 0.069 0.000 1.049 311 V CB -0.598 31.269 31.823 0.074 0.000 0.662 311 V HN 0.409 nan 8.190 nan 0.000 0.455 312 Y N 1.229 121.531 120.300 0.004 0.000 2.133 312 Y HA -0.186 4.366 4.550 0.003 0.000 0.287 312 Y C 2.446 178.346 175.900 0.000 0.000 1.134 312 Y CA 1.781 59.882 58.100 0.003 0.000 1.133 312 Y CB -0.176 38.284 38.460 -0.000 0.000 0.987 312 Y HN 0.091 nan 8.280 nan 0.000 0.502 313 K N 0.050 120.524 120.400 0.124 0.000 2.519 313 K HA -0.201 4.121 4.320 0.003 0.000 0.196 313 K C 1.654 178.227 176.600 -0.045 0.000 1.041 313 K CA 1.223 57.528 56.287 0.029 0.000 0.954 313 K CB -0.007 32.542 32.500 0.083 0.000 0.774 313 K HN 0.374 nan 8.250 nan 0.000 0.480 314 E N -0.120 120.052 120.200 -0.047 0.000 2.024 314 E HA -0.059 4.293 4.350 0.003 0.000 0.190 314 E C 1.697 178.243 176.600 -0.090 0.000 0.974 314 E CA 1.453 57.826 56.400 -0.045 0.000 0.810 314 E CB -0.003 29.686 29.700 -0.017 0.000 0.775 314 E HN 0.040 nan 8.360 nan 0.000 0.453 315 T N 0.017 114.494 114.554 -0.127 0.000 2.564 315 T HA -0.086 4.266 4.350 0.003 0.000 0.259 315 T C 0.728 175.290 174.700 -0.230 0.000 1.087 315 T CA 1.679 63.686 62.100 -0.155 0.000 1.184 315 T CB -0.669 68.109 68.868 -0.148 0.000 0.864 315 T HN 0.151 nan 8.240 nan 0.000 0.403 316 T N 2.163 116.450 114.554 -0.445 0.000 4.282 316 T HA 0.256 4.608 4.350 0.003 0.000 0.231 316 T C 1.611 176.143 174.700 -0.280 0.000 1.004 316 T CA 0.150 61.966 62.100 -0.473 0.000 1.146 316 T CB -0.404 67.854 68.868 -1.017 0.000 1.285 316 T HN 0.476 nan 8.240 nan 0.000 0.971 317 G N 3.171 111.875 108.800 -0.160 0.000 2.657 317 G HA2 -0.348 3.614 3.960 0.003 0.000 0.224 317 G HA3 -0.348 3.614 3.960 0.003 0.000 0.224 317 G C 1.398 176.262 174.900 -0.061 0.000 1.086 317 G CA 1.404 46.450 45.100 -0.091 0.000 0.730 317 G HN 0.737 nan 8.290 nan 0.000 0.602 318 K N -0.861 119.502 120.400 -0.062 0.000 1.993 318 K HA 0.199 4.521 4.320 0.003 0.000 0.220 318 K C 0.825 177.434 176.600 0.014 0.000 1.028 318 K CA 0.940 57.218 56.287 -0.015 0.000 0.994 318 K CB 0.032 32.534 32.500 0.003 0.000 0.788 318 K HN 0.190 nan 8.250 nan 0.000 0.445 319 E N -1.281 118.958 120.200 0.066 0.000 2.395 319 E HA 0.188 4.540 4.350 0.003 0.000 0.273 319 E C -1.850 174.867 176.600 0.195 0.000 1.206 319 E CA -0.547 55.916 56.400 0.105 0.000 0.899 319 E CB 1.747 31.481 29.700 0.057 0.000 1.405 319 E HN 0.128 nan 8.360 nan 0.000 0.418 320 V N 2.041 122.034 119.914 0.132 0.000 2.407 320 V HA 0.259 4.381 4.120 0.003 0.000 0.278 320 V C -0.199 175.894 176.094 -0.001 0.000 1.037 320 V CA -0.357 61.981 62.300 0.063 0.000 0.900 320 V CB 1.289 33.123 31.823 0.019 0.000 0.983 320 V HN 0.518 nan 8.190 nan 0.000 0.459 321 D N 3.078 123.453 120.400 -0.041 0.000 2.168 321 D HA 0.302 4.944 4.640 0.003 0.000 0.246 321 D C 0.768 176.998 176.300 -0.115 0.000 1.050 321 D CA -0.642 53.323 54.000 -0.059 0.000 0.857 321 D CB 1.712 42.484 40.800 -0.046 0.000 1.169 321 D HN 0.288 nan 8.370 nan 0.000 0.453 322 L N 4.571 125.720 121.223 -0.123 0.000 2.010 322 L HA -0.248 4.094 4.340 0.003 0.000 0.219 322 L C 1.731 178.435 176.870 -0.276 0.000 1.077 322 L CA 2.034 56.751 54.840 -0.204 0.000 0.773 322 L CB -0.575 41.371 42.059 -0.189 0.000 0.892 322 L HN 0.527 nan 8.230 nan 0.000 0.436 323 K N -0.539 119.738 120.400 -0.204 0.000 2.063 323 K HA -0.205 4.117 4.320 0.003 0.000 0.208 323 K C 1.935 178.424 176.600 -0.186 0.000 1.048 323 K CA 1.985 58.157 56.287 -0.191 0.000 0.928 323 K CB -0.299 32.128 32.500 -0.121 0.000 0.713 323 K HN 0.567 nan 8.250 nan 0.000 0.442 324 E N 0.675 120.771 120.200 -0.173 0.000 2.077 324 E HA -0.194 4.158 4.350 0.003 0.000 0.193 324 E C 2.116 178.559 176.600 -0.262 0.000 0.989 324 E CA 1.057 57.331 56.400 -0.209 0.000 0.800 324 E CB -0.169 29.395 29.700 -0.228 0.000 0.746 324 E HN 0.331 nan 8.360 nan 0.000 0.452 325 A N 1.563 124.233 122.820 -0.251 0.000 1.883 325 A HA -0.197 4.125 4.320 0.003 0.000 0.217 325 A C 2.224 179.712 177.584 -0.160 0.000 1.186 325 A CA 1.260 53.167 52.037 -0.215 0.000 0.624 325 A CB -0.727 18.169 19.000 -0.174 0.000 0.822 325 A HN 0.156 nan 8.150 nan 0.000 0.444 326 I N -0.659 119.770 120.570 -0.234 0.000 2.335 326 I HA -0.249 3.923 4.170 0.003 0.000 0.251 326 I C 2.421 178.512 176.117 -0.044 0.000 1.129 326 I CA 1.313 62.521 61.300 -0.154 0.000 1.402 326 I CB -0.312 37.512 38.000 -0.293 0.000 1.069 326 I HN 0.440 nan 8.210 nan 0.000 0.424 327 L N 0.720 121.894 121.223 -0.082 0.000 2.072 327 L HA -0.102 4.240 4.340 0.003 0.000 0.205 327 L C 2.211 179.071 176.870 -0.017 0.000 1.079 327 L CA 1.731 56.545 54.840 -0.043 0.000 0.752 327 L CB -0.465 41.554 42.059 -0.065 0.000 0.906 327 L HN 0.100 nan 8.230 nan 0.000 0.436 328 L N -0.750 120.436 121.223 -0.062 0.000 2.141 328 L HA -0.130 4.212 4.340 0.003 0.000 0.209 328 L C 1.589 178.507 176.870 0.079 0.000 1.094 328 L CA 0.819 55.641 54.840 -0.030 0.000 0.763 328 L CB -0.324 41.649 42.059 -0.143 0.000 0.908 328 L HN 0.232 nan 8.230 nan 0.000 0.437 329 L N -0.684 120.595 121.223 0.093 0.000 2.851 329 L HA 0.080 4.422 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 -0.124 54.859 54.840 0.238 0.000 1.061 329 L CB -0.242 41.882 42.059 0.108 0.000 1.372 329 L HN 0.144 nan 8.230 nan 0.000 0.493 330 K N 0.499 121.024 120.400 0.208 0.000 2.020 330 K HA -0.164 4.158 4.320 0.003 0.000 0.212 330 K C 0.858 177.532 176.600 0.125 0.000 1.050 330 K CA 1.457 57.828 56.287 0.140 0.000 0.929 330 K CB 0.030 32.578 32.500 0.080 0.000 0.714 330 K HN 0.396 nan 8.250 nan 0.000 0.443 331 D N -0.381 120.066 120.400 0.077 0.000 2.332 331 D HA -0.043 4.599 4.640 0.003 0.000 0.244 331 D C 0.205 176.327 176.300 -0.297 0.000 1.136 331 D CA 0.676 54.606 54.000 -0.117 0.000 0.884 331 D CB 0.096 40.765 40.800 -0.219 0.000 0.906 331 D HN 0.171 nan 8.370 nan 0.000 0.520 332 F N -0.647 119.316 119.950 0.022 0.000 2.746 332 F HA 0.204 4.732 4.527 0.003 0.000 0.320 332 F C 1.507 177.307 175.800 -0.000 0.000 1.097 332 F CA -0.213 57.795 58.000 0.012 0.000 1.195 332 F CB 0.629 39.639 39.000 0.017 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 0.162 4.334 4.170 0.003 0.000 0.324 333 I C 0.281 176.422 176.117 0.040 0.000 1.298 333 I CA 0.453 61.801 61.300 0.080 0.000 1.231 333 I CB 0.400 38.455 38.000 0.092 0.000 1.152 333 I HN -0.280 nan 8.210 nan 0.000 0.421 334 K N 1.856 122.273 120.400 0.028 0.000 3.333 334 K HA 0.350 4.672 4.320 0.003 0.000 0.173 334 K C -2.426 174.167 176.600 -0.012 0.000 1.138 334 K CA -0.736 55.556 56.287 0.009 0.000 0.771 334 K CB 0.798 33.308 32.500 0.016 0.000 0.982 334 K HN 0.062 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 -0.058 0.000 0.800 335 P CB 0.000 31.645 31.700 -0.092 0.000 0.726