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 1kw6_1_B DATA FIRST_RESID 1 DATA SEQUENCE SIERLGYLGF AVKDVPAWDH FLTKSVGLMA AGSAGDAALY RADQRAWRIA DATA SEQUENCE VQPGELDDLA YAGLEVDDAA ALERMADKLR QAGVAFTRGD EALMQQRKVM DATA SEQUENCE GLLCLQDPFG LPLEIYYGPA EIFHEPFLPS APVSGFVTGD QGIGHFVRCV DATA SEQUENCE PDTAKAMAFY TEVLGFVLSD IIDIQMGPET SVPAHFLHCN GRHHTIALAA DATA SEQUENCE FPIPKRIHHF MLQANTIDDV GYAFDRLDAA GRITSLLGRH TNDQTLSFYA DATA SEQUENCE DTPSPMIEVE FGWGPRTVDS SWTVARHSRT AMWGHKSV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.470 174.600 -0.216 0.000 1.055 1 S CA 0.000 58.089 58.200 -0.185 0.000 1.107 1 S CB 0.000 63.084 63.200 -0.194 0.000 0.593 2 I N 2.796 123.207 120.570 -0.265 0.000 2.826 2 I HA 0.043 4.213 4.170 -0.000 0.000 0.295 2 I C 1.663 177.584 176.117 -0.326 0.000 1.213 2 I CA 0.681 61.806 61.300 -0.292 0.000 1.436 2 I CB -0.140 37.664 38.000 -0.327 0.000 1.348 2 I HN 0.827 nan 8.210 nan 0.000 0.570 3 E N 6.057 126.114 120.200 -0.239 0.000 2.216 3 E HA 0.056 4.406 4.350 -0.000 0.000 0.192 3 E C 0.424 176.924 176.600 -0.168 0.000 0.973 3 E CA 0.507 56.792 56.400 -0.192 0.000 0.851 3 E CB 0.474 30.086 29.700 -0.146 0.000 0.804 3 E HN 0.688 nan 8.360 nan 0.000 0.477 4 R N -0.570 119.842 120.500 -0.147 0.000 2.753 4 R HA 0.309 4.649 4.340 -0.000 0.000 0.272 4 R C -1.360 174.938 176.300 -0.005 0.000 1.034 4 R CA -0.820 55.240 56.100 -0.066 0.000 0.869 4 R CB 0.348 30.622 30.300 -0.044 0.000 1.264 4 R HN -0.037 nan 8.270 nan 0.000 0.481 5 L N 1.766 123.035 121.223 0.077 0.000 2.313 5 L HA 0.476 4.816 4.340 -0.000 0.000 0.282 5 L C 0.704 177.620 176.870 0.078 0.000 1.092 5 L CA 0.789 55.702 54.840 0.123 0.000 0.831 5 L CB 1.385 43.565 42.059 0.200 0.000 1.159 5 L HN 0.929 nan 8.230 nan 0.000 0.442 6 G N 4.452 113.290 108.800 0.063 0.000 2.673 6 G HA2 0.124 4.083 3.960 -0.000 0.000 0.208 6 G HA3 0.124 4.083 3.960 -0.000 0.000 0.208 6 G C -0.469 174.444 174.900 0.022 0.000 1.128 6 G CA 0.708 45.863 45.100 0.092 0.000 0.805 6 G HN 0.672 nan 8.290 nan 0.000 0.526 7 Y N -1.747 118.517 120.300 -0.059 0.000 2.624 7 Y HA 0.755 5.305 4.550 -0.000 0.000 0.334 7 Y C -1.653 174.194 175.900 -0.088 0.000 1.155 7 Y CA -2.241 55.720 58.100 -0.231 0.000 1.046 7 Y CB 0.864 38.882 38.460 -0.736 0.000 1.316 7 Y HN -0.079 nan 8.280 nan 0.000 0.457 8 L N 1.936 123.247 121.223 0.146 0.000 2.408 8 L HA 0.888 5.228 4.340 -0.000 0.000 0.268 8 L C -0.166 176.557 176.870 -0.245 0.000 0.986 8 L CA -1.121 53.625 54.840 -0.157 0.000 0.820 8 L CB 2.630 44.480 42.059 -0.348 0.000 1.303 8 L HN 1.066 nan 8.230 nan 0.000 0.411 9 G N 1.583 109.867 108.800 -0.859 0.000 2.530 9 G HA2 0.717 4.676 3.960 -0.000 0.000 0.316 9 G HA3 0.717 4.676 3.960 -0.000 0.000 0.316 9 G C -1.457 172.772 174.900 -1.118 0.000 1.298 9 G CA -0.242 44.198 45.100 -1.099 0.000 0.948 9 G HN 0.240 nan 8.290 nan 0.000 0.486 10 F N 1.033 120.657 119.950 -0.544 0.000 2.492 10 F HA 0.676 5.203 4.527 -0.000 0.000 0.327 10 F C 0.564 176.101 175.800 -0.438 0.000 1.079 10 F CA -0.726 56.946 58.000 -0.548 0.000 0.967 10 F CB 2.721 41.210 39.000 -0.852 0.000 1.169 10 F HN 0.583 nan 8.300 nan 0.000 0.472 11 A N 2.776 125.497 122.820 -0.165 0.000 2.291 11 A HA 0.765 5.085 4.320 -0.000 0.000 0.311 11 A C -1.030 176.471 177.584 -0.140 0.000 1.224 11 A CA -0.601 51.359 52.037 -0.127 0.000 0.821 11 A CB 0.661 19.619 19.000 -0.069 0.000 1.172 11 A HN 0.823 nan 8.150 nan 0.000 0.494 12 V N 0.621 120.431 119.914 -0.173 0.000 2.962 12 V HA 0.557 4.677 4.120 -0.000 0.000 0.313 12 V C 0.513 176.586 176.094 -0.036 0.000 1.099 12 V CA -0.812 61.395 62.300 -0.155 0.000 0.971 12 V CB 1.885 33.434 31.823 -0.458 0.000 1.028 12 V HN 0.784 nan 8.190 nan 0.000 0.430 13 K N 0.193 120.611 120.400 0.031 0.000 2.296 13 K HA 0.120 4.440 4.320 -0.000 0.000 0.200 13 K C 0.059 176.700 176.600 0.069 0.000 1.048 13 K CA 1.116 57.430 56.287 0.045 0.000 0.966 13 K CB 0.186 32.715 32.500 0.049 0.000 0.754 13 K HN 0.818 nan 8.250 nan 0.000 0.466 14 D N 0.585 121.060 120.400 0.126 0.000 2.404 14 D HA 0.082 4.722 4.640 -0.000 0.000 0.267 14 D C 0.703 177.132 176.300 0.216 0.000 1.194 14 D CA -0.202 53.885 54.000 0.145 0.000 0.910 14 D CB 1.143 42.020 40.800 0.129 0.000 1.090 14 D HN -0.278 nan 8.370 nan 0.000 0.511 15 V N 4.092 124.094 119.914 0.147 0.000 2.343 15 V HA -0.106 4.013 4.120 -0.000 0.000 0.247 15 V C -0.799 175.426 176.094 0.218 0.000 1.051 15 V CA 1.449 63.850 62.300 0.167 0.000 1.036 15 V CB -0.998 30.885 31.823 0.101 0.000 0.654 15 V HN 0.439 nan 8.190 nan 0.000 0.451 16 P HA -0.130 nan 4.420 nan 0.000 0.217 16 P C 1.683 179.096 177.300 0.188 0.000 1.150 16 P CA 1.923 65.120 63.100 0.162 0.000 0.832 16 P CB -0.134 31.628 31.700 0.104 0.000 0.787 17 A N -1.659 121.260 122.820 0.164 0.000 1.902 17 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 17 A C 2.077 179.760 177.584 0.164 0.000 1.181 17 A CA 1.258 53.368 52.037 0.122 0.000 0.623 17 A CB -1.860 17.163 19.000 0.038 0.000 0.818 17 A HN 0.191 nan 8.150 nan 0.000 0.443 18 W N 0.124 121.466 121.300 0.070 0.000 2.363 18 W HA -0.098 4.562 4.660 -0.000 0.000 0.296 18 W C 1.981 178.551 176.519 0.085 0.000 1.212 18 W CA 1.584 58.979 57.345 0.082 0.000 1.260 18 W CB -0.271 29.191 29.460 0.003 0.000 1.131 18 W HN 0.581 nan 8.180 nan 0.000 0.530 19 D N -1.682 118.916 120.400 0.329 0.000 2.097 19 D HA -0.288 4.351 4.640 -0.000 0.000 0.195 19 D C 1.946 178.369 176.300 0.204 0.000 0.989 19 D CA 1.941 56.106 54.000 0.274 0.000 0.827 19 D CB -0.254 40.745 40.800 0.332 0.000 0.966 19 D HN 0.196 nan 8.370 nan 0.000 0.456 20 H N -1.341 117.812 119.070 0.138 0.000 2.353 20 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 20 H C 1.792 177.169 175.328 0.082 0.000 1.090 20 H CA 1.940 58.046 56.048 0.098 0.000 1.327 20 H CB -0.512 29.297 29.762 0.078 0.000 1.383 20 H HN 0.261 nan 8.280 nan 0.000 0.508 21 F N 0.706 120.648 119.950 -0.014 0.000 2.069 21 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 21 F C 1.924 177.640 175.800 -0.140 0.000 1.113 21 F CA 1.659 59.581 58.000 -0.130 0.000 1.214 21 F CB -0.575 38.252 39.000 -0.289 0.000 0.978 21 F HN 0.185 nan 8.300 nan 0.000 0.474 22 L N -0.145 120.906 121.223 -0.286 0.000 2.156 22 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 22 L C 2.416 179.167 176.870 -0.199 0.000 1.095 22 L CA 1.577 56.188 54.840 -0.383 0.000 0.770 22 L CB -1.041 40.750 42.059 -0.447 0.000 0.914 22 L HN 0.412 nan 8.230 nan 0.000 0.439 23 T N -3.630 110.854 114.554 -0.116 0.000 2.914 23 T HA -0.011 4.339 4.350 -0.000 0.000 0.240 23 T C 1.879 176.514 174.700 -0.109 0.000 1.025 23 T CA 0.040 62.126 62.100 -0.022 0.000 1.198 23 T CB -0.095 68.811 68.868 0.064 0.000 0.892 23 T HN -0.059 nan 8.240 nan 0.000 0.417 24 K N 1.432 121.676 120.400 -0.260 0.000 2.148 24 K HA 0.198 4.518 4.320 -0.000 0.000 0.204 24 K C 2.592 179.052 176.600 -0.232 0.000 1.050 24 K CA 0.930 57.036 56.287 -0.303 0.000 0.942 24 K CB -0.421 31.718 32.500 -0.602 0.000 0.724 24 K HN 0.377 nan 8.250 nan 0.000 0.446 25 S N 0.289 115.836 115.700 -0.255 0.000 2.384 25 S HA -0.005 4.465 4.470 -0.000 0.000 0.217 25 S C 2.133 176.631 174.600 -0.170 0.000 1.041 25 S CA 0.457 58.549 58.200 -0.180 0.000 0.948 25 S CB 0.017 63.138 63.200 -0.132 0.000 0.872 25 S HN -0.049 nan 8.310 nan 0.000 0.512 26 V N 0.743 120.514 119.914 -0.239 0.000 2.488 26 V HA 0.164 4.284 4.120 -0.000 0.000 0.246 26 V C 1.873 178.116 176.094 0.247 0.000 1.046 26 V CA 1.403 63.687 62.300 -0.027 0.000 1.053 26 V CB -0.809 30.905 31.823 -0.180 0.000 0.679 26 V HN 0.709 nan 8.190 nan 0.000 0.458 27 G N -0.573 108.316 108.800 0.148 0.000 2.184 27 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.206 27 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.206 27 G C 0.103 175.214 174.900 0.353 0.000 0.995 27 G CA -0.037 45.213 45.100 0.251 0.000 0.651 27 G HN 0.377 nan 8.290 nan 0.000 0.511 28 L N 0.753 122.152 121.223 0.293 0.000 2.482 28 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 28 L C 1.283 178.348 176.870 0.325 0.000 1.228 28 L CA -0.036 55.013 54.840 0.347 0.000 0.827 28 L CB 0.696 42.891 42.059 0.226 0.000 1.099 28 L HN 0.367 nan 8.230 nan 0.000 0.494 29 M N 2.150 121.982 119.600 0.388 0.000 2.144 29 M HA 0.393 4.873 4.480 -0.000 0.000 0.356 29 M C -0.071 176.360 176.300 0.218 0.000 1.217 29 M CA -0.479 54.950 55.300 0.215 0.000 1.087 29 M CB 1.218 33.918 32.600 0.167 0.000 1.609 29 M HN 0.698 nan 8.290 nan 0.000 0.467 30 A N 4.302 127.207 122.820 0.142 0.000 2.477 30 A HA 0.542 4.862 4.320 -0.000 0.000 0.246 30 A C 0.279 177.822 177.584 -0.067 0.000 1.078 30 A CA 0.154 52.186 52.037 -0.008 0.000 0.770 30 A CB -0.030 18.979 19.000 0.015 0.000 1.011 30 A HN 1.050 nan 8.150 nan 0.000 0.494 31 A N 2.556 125.272 122.820 -0.174 0.000 2.806 31 A HA 0.604 4.924 4.320 -0.000 0.000 0.266 31 A C 1.046 178.550 177.584 -0.132 0.000 0.926 31 A CA 0.756 52.736 52.037 -0.096 0.000 1.068 31 A CB -0.798 18.190 19.000 -0.019 0.000 1.189 31 A HN 2.861 nan 8.150 nan 0.000 0.481 32 G N 0.420 109.129 108.800 -0.151 0.000 2.525 32 G HA2 0.136 4.095 3.960 -0.000 0.000 0.248 32 G HA3 0.136 4.095 3.960 -0.000 0.000 0.248 32 G C 0.178 174.973 174.900 -0.174 0.000 1.238 32 G CA 0.332 45.354 45.100 -0.130 0.000 0.926 32 G HN 2.213 nan 8.290 nan 0.000 0.574 33 S N -1.390 114.219 115.700 -0.150 0.000 2.607 33 S HA 0.950 5.420 4.470 -0.000 0.000 0.273 33 S C -0.501 173.988 174.600 -0.185 0.000 1.148 33 S CA 0.429 58.528 58.200 -0.170 0.000 0.833 33 S CB 1.853 64.980 63.200 -0.121 0.000 1.130 33 S HN 2.586 nan 8.310 nan 0.000 0.470 34 A N 0.768 123.454 122.820 -0.224 0.000 2.411 34 A HA 0.869 5.189 4.320 -0.000 0.000 0.285 34 A C 0.859 178.328 177.584 -0.192 0.000 1.129 34 A CA 0.005 51.903 52.037 -0.232 0.000 0.736 34 A CB 0.249 19.035 19.000 -0.357 0.000 1.186 34 A HN 2.629 nan 8.150 nan 0.000 0.445 35 G N 2.800 111.517 108.800 -0.138 0.000 2.583 35 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.292 35 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.292 35 G C 0.462 175.306 174.900 -0.093 0.000 1.203 35 G CA 1.124 46.159 45.100 -0.108 0.000 0.987 35 G HN 1.598 nan 8.290 nan 0.000 0.554 36 D N 1.352 121.703 120.400 -0.082 0.000 2.325 36 D HA 0.548 5.187 4.640 -0.000 0.000 0.225 36 D C 0.834 177.096 176.300 -0.064 0.000 1.096 36 D CA 0.965 54.928 54.000 -0.061 0.000 0.844 36 D CB -0.243 40.531 40.800 -0.042 0.000 0.925 36 D HN 1.117 nan 8.370 nan 0.000 0.513 37 A N 0.306 123.066 122.820 -0.101 0.000 2.276 37 A HA 0.702 5.022 4.320 -0.000 0.000 0.316 37 A C 0.160 177.671 177.584 -0.122 0.000 1.229 37 A CA -0.544 51.429 52.037 -0.105 0.000 0.851 37 A CB 1.007 19.909 19.000 -0.163 0.000 1.165 37 A HN 0.303 nan 8.150 nan 0.000 0.513 38 A N 2.828 125.617 122.820 -0.052 0.000 2.363 38 A HA 0.632 4.952 4.320 -0.000 0.000 0.270 38 A C -0.193 177.280 177.584 -0.185 0.000 1.121 38 A CA -0.199 51.777 52.037 -0.101 0.000 0.800 38 A CB 0.022 19.052 19.000 0.050 0.000 1.052 38 A HN 0.831 nan 8.150 nan 0.000 0.493 39 L N 1.756 122.728 121.223 -0.417 0.000 2.334 39 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 39 L C -1.237 175.257 176.870 -0.626 0.000 1.013 39 L CA -0.601 54.049 54.840 -0.316 0.000 0.816 39 L CB 1.471 43.404 42.059 -0.211 0.000 1.278 39 L HN 0.735 nan 8.230 nan 0.000 0.431 40 Y N 0.793 121.203 120.300 0.183 0.000 2.457 40 Y HA 0.544 5.094 4.550 -0.000 0.000 0.343 40 Y C -0.283 175.724 175.900 0.179 0.000 0.994 40 Y CA -0.827 57.376 58.100 0.171 0.000 1.031 40 Y CB 2.017 40.575 38.460 0.163 0.000 1.246 40 Y HN 0.414 nan 8.280 nan 0.000 0.449 41 R N 0.817 121.492 120.500 0.290 0.000 2.732 41 R HA 0.797 5.137 4.340 -0.000 0.000 0.278 41 R C -0.047 176.372 176.300 0.198 0.000 0.976 41 R CA -0.533 55.697 56.100 0.217 0.000 0.963 41 R CB 1.707 32.151 30.300 0.241 0.000 1.150 41 R HN 0.863 nan 8.270 nan 0.000 0.478 42 A N 1.009 123.773 122.820 -0.093 0.000 2.456 42 A HA 0.153 4.473 4.320 -0.000 0.000 0.237 42 A C -0.275 176.816 177.584 -0.822 0.000 1.217 42 A CA 0.289 52.064 52.037 -0.435 0.000 0.962 42 A CB 0.171 18.871 19.000 -0.501 0.000 1.079 42 A HN 0.818 nan 8.150 nan 0.000 0.536 43 D N -2.763 117.315 120.400 -0.537 0.000 3.734 43 D HA -0.028 4.612 4.640 -0.000 0.000 0.350 43 D C 0.826 177.004 176.300 -0.202 0.000 1.511 43 D CA 0.335 54.092 54.000 -0.404 0.000 0.956 43 D CB -0.557 40.094 40.800 -0.248 0.000 1.470 43 D HN -0.129 nan 8.370 nan 0.000 0.598 44 Q N -0.174 119.471 119.800 -0.259 0.000 2.369 44 Q HA 0.004 4.344 4.340 -0.000 0.000 0.206 44 Q C 0.068 175.864 176.000 -0.340 0.000 0.963 44 Q CA 0.592 56.115 55.803 -0.467 0.000 0.894 44 Q CB -0.105 27.972 28.738 -1.103 0.000 0.965 44 Q HN 0.265 nan 8.270 nan 0.000 0.475 45 R N 0.755 121.129 120.500 -0.211 0.000 2.590 45 R HA 0.235 4.574 4.340 -0.000 0.000 0.274 45 R C 1.243 177.500 176.300 -0.072 0.000 1.061 45 R CA 0.689 56.703 56.100 -0.143 0.000 1.081 45 R CB 0.321 30.527 30.300 -0.156 0.000 0.984 45 R HN 0.305 nan 8.270 nan 0.000 0.448 46 A N 4.056 126.870 122.820 -0.009 0.000 1.978 46 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 46 A C 0.382 178.104 177.584 0.229 0.000 1.170 46 A CA 1.493 53.590 52.037 0.101 0.000 0.636 46 A CB -0.217 18.879 19.000 0.160 0.000 0.810 46 A HN 0.781 nan 8.150 nan 0.000 0.448 47 W N -4.171 117.094 121.300 -0.059 0.000 3.153 47 W HA 0.684 5.344 4.660 -0.000 0.000 0.316 47 W C -0.546 175.964 176.519 -0.015 0.000 1.255 47 W CA -0.789 56.530 57.345 -0.043 0.000 1.192 47 W CB 0.516 29.927 29.460 -0.082 0.000 1.400 47 W HN -0.169 nan 8.180 nan 0.000 0.568 48 R N 0.880 121.391 120.500 0.018 0.000 2.444 48 R HA 0.338 4.678 4.340 -0.000 0.000 0.201 48 R C 0.167 176.517 176.300 0.085 0.000 0.861 48 R CA 0.287 56.307 56.100 -0.134 0.000 1.034 48 R CB 0.945 31.204 30.300 -0.068 0.000 1.347 48 R HN 0.362 nan 8.270 nan 0.000 0.659 49 I N 0.921 121.709 120.570 0.362 0.000 2.545 49 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 49 I C -0.534 175.929 176.117 0.577 0.000 1.040 49 I CA -1.140 60.411 61.300 0.418 0.000 1.068 49 I CB 1.763 39.943 38.000 0.301 0.000 1.251 49 I HN -0.087 nan 8.210 nan 0.000 0.424 50 A N 6.119 129.198 122.820 0.432 0.000 2.350 50 A HA 0.831 5.151 4.320 -0.000 0.000 0.324 50 A C -0.955 176.707 177.584 0.132 0.000 1.118 50 A CA -0.520 51.638 52.037 0.201 0.000 0.783 50 A CB 1.673 20.639 19.000 -0.057 0.000 1.236 50 A HN 0.408 nan 8.150 nan 0.000 0.457 51 V N 3.297 123.293 119.914 0.138 0.000 2.483 51 V HA 0.504 4.624 4.120 -0.000 0.000 0.297 51 V C -0.243 175.847 176.094 -0.007 0.000 1.027 51 V CA -0.437 61.876 62.300 0.021 0.000 0.855 51 V CB 1.256 33.127 31.823 0.080 0.000 0.995 51 V HN 1.070 nan 8.190 nan 0.000 0.424 52 Q N 5.932 125.693 119.800 -0.065 0.000 2.399 52 Q HA 0.702 5.042 4.340 -0.000 0.000 0.276 52 Q C -2.936 173.030 176.000 -0.056 0.000 1.098 52 Q CA -2.379 53.398 55.803 -0.043 0.000 0.827 52 Q CB 3.034 31.755 28.738 -0.028 0.000 1.386 52 Q HN 0.412 nan 8.270 nan 0.000 0.443 53 P HA 0.341 nan 4.420 nan 0.000 0.275 53 P C -0.487 176.797 177.300 -0.026 0.000 1.227 53 P CA 0.241 63.326 63.100 -0.024 0.000 0.781 53 P CB 1.008 32.703 31.700 -0.007 0.000 0.906 54 G N 1.674 110.459 108.800 -0.025 0.000 2.442 54 G HA2 0.127 4.087 3.960 -0.000 0.000 0.296 54 G HA3 0.127 4.087 3.960 -0.000 0.000 0.296 54 G C 0.105 175.000 174.900 -0.009 0.000 1.564 54 G CA -0.416 44.674 45.100 -0.017 0.000 0.828 54 G HN 0.257 nan 8.290 nan 0.000 0.571 55 E N 0.698 120.898 120.200 -0.000 0.000 2.347 55 E HA 0.011 4.361 4.350 -0.000 0.000 0.196 55 E C 2.529 179.136 176.600 0.012 0.000 1.008 55 E CA 0.155 56.560 56.400 0.008 0.000 0.852 55 E CB 0.144 29.849 29.700 0.009 0.000 0.783 55 E HN 0.534 nan 8.360 nan 0.000 0.505 56 L N 0.796 122.022 121.223 0.006 0.000 2.042 56 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 56 L C 0.440 177.326 176.870 0.027 0.000 1.076 56 L CA 1.019 55.866 54.840 0.013 0.000 0.749 56 L CB -0.350 41.710 42.059 0.002 0.000 0.893 56 L HN 0.072 nan 8.230 nan 0.000 0.432 57 D N 0.636 121.049 120.400 0.021 0.000 2.697 57 D HA -0.187 4.453 4.640 -0.000 0.000 0.238 57 D C -0.450 175.906 176.300 0.094 0.000 1.152 57 D CA 0.909 54.943 54.000 0.056 0.000 0.666 57 D CB -0.566 40.280 40.800 0.077 0.000 1.037 57 D HN 0.392 nan 8.370 nan 0.000 0.423 58 D N -0.964 119.483 120.400 0.079 0.000 2.692 58 D HA 0.275 4.915 4.640 -0.000 0.000 0.290 58 D C -1.011 175.331 176.300 0.071 0.000 1.281 58 D CA -0.714 53.357 54.000 0.118 0.000 0.804 58 D CB 0.894 41.728 40.800 0.058 0.000 1.331 58 D HN 0.019 nan 8.370 nan 0.000 0.432 59 L N 1.517 122.720 121.223 -0.034 0.000 2.477 59 L HA 0.470 4.810 4.340 -0.000 0.000 0.272 59 L C 0.933 177.597 176.870 -0.343 0.000 1.157 59 L CA 0.551 55.115 54.840 -0.459 0.000 0.889 59 L CB 0.571 42.327 42.059 -0.506 0.000 1.158 59 L HN 0.525 nan 8.230 nan 0.000 0.473 60 A N 5.370 127.926 122.820 -0.441 0.000 1.997 60 A HA 0.233 4.553 4.320 -0.000 0.000 0.212 60 A C -0.190 177.362 177.584 -0.054 0.000 1.178 60 A CA 1.086 53.001 52.037 -0.203 0.000 0.698 60 A CB -0.195 18.722 19.000 -0.139 0.000 0.842 60 A HN 0.840 nan 8.150 nan 0.000 0.458 61 Y N -4.871 115.317 120.300 -0.187 0.000 2.662 61 Y HA 0.673 5.223 4.550 -0.000 0.000 0.334 61 Y C -0.770 175.052 175.900 -0.131 0.000 1.185 61 Y CA -1.432 56.613 58.100 -0.092 0.000 1.074 61 Y CB 0.465 38.938 38.460 0.022 0.000 1.330 61 Y HN 0.261 nan 8.280 nan 0.000 0.458 62 A N 0.977 123.862 122.820 0.108 0.000 2.371 62 A HA 0.819 5.139 4.320 -0.000 0.000 0.311 62 A C -0.344 177.262 177.584 0.037 0.000 1.068 62 A CA -0.504 51.544 52.037 0.017 0.000 0.744 62 A CB 1.059 20.054 19.000 -0.008 0.000 1.239 62 A HN 1.582 nan 8.150 nan 0.000 0.435 63 G N 1.429 110.038 108.800 -0.319 0.000 2.329 63 G HA2 0.547 4.507 3.960 -0.000 0.000 0.309 63 G HA3 0.547 4.507 3.960 -0.000 0.000 0.309 63 G C -0.612 174.203 174.900 -0.142 0.000 1.110 63 G CA -0.367 44.291 45.100 -0.737 0.000 0.923 63 G HN 0.641 nan 8.290 nan 0.000 0.430 64 L N 2.292 123.551 121.223 0.061 0.000 2.280 64 L HA 0.430 4.770 4.340 -0.000 0.000 0.287 64 L C 0.339 177.069 176.870 -0.233 0.000 1.023 64 L CA -0.643 54.212 54.840 0.026 0.000 0.819 64 L CB 1.882 44.007 42.059 0.109 0.000 1.212 64 L HN 0.538 nan 8.230 nan 0.000 0.420 65 E N 2.985 122.947 120.200 -0.398 0.000 2.266 65 E HA 0.538 4.888 4.350 -0.000 0.000 0.277 65 E C -0.915 175.439 176.600 -0.410 0.000 1.018 65 E CA -0.670 55.262 56.400 -0.780 0.000 0.840 65 E CB 1.860 31.225 29.700 -0.557 0.000 1.082 65 E HN 0.425 nan 8.360 nan 0.000 0.395 66 V N 0.839 120.532 119.914 -0.367 0.000 3.113 66 V HA 0.396 4.515 4.120 -0.000 0.000 0.316 66 V C 0.074 176.096 176.094 -0.120 0.000 1.125 66 V CA -0.677 61.505 62.300 -0.196 0.000 1.026 66 V CB 1.858 33.587 31.823 -0.157 0.000 1.080 66 V HN 0.667 nan 8.190 nan 0.000 0.444 67 D N 0.927 121.277 120.400 -0.085 0.000 2.333 67 D HA 0.187 4.827 4.640 -0.000 0.000 0.208 67 D C -0.011 176.291 176.300 0.003 0.000 0.984 67 D CA 1.477 55.458 54.000 -0.033 0.000 0.873 67 D CB 0.203 40.976 40.800 -0.045 0.000 0.935 67 D HN 1.002 nan 8.370 nan 0.000 0.521 68 D N -2.770 117.583 120.400 -0.079 0.000 2.725 68 D HA 0.395 5.035 4.640 -0.000 0.000 0.292 68 D C 0.463 176.350 176.300 -0.689 0.000 1.288 68 D CA -0.603 53.263 54.000 -0.224 0.000 0.784 68 D CB 0.587 41.299 40.800 -0.147 0.000 1.308 68 D HN -0.189 nan 8.370 nan 0.000 0.429 69 A N 0.126 122.306 122.820 -1.066 0.000 1.933 69 A HA 0.165 4.484 4.320 -0.000 0.000 0.218 69 A C 2.176 179.482 177.584 -0.462 0.000 1.175 69 A CA 2.416 53.788 52.037 -1.109 0.000 0.628 69 A CB -1.334 17.263 19.000 -0.671 0.000 0.814 69 A HN 0.771 nan 8.150 nan 0.000 0.444 70 A N -0.174 122.465 122.820 -0.300 0.000 1.933 70 A HA 0.187 4.507 4.320 -0.000 0.000 0.218 70 A C 2.474 179.959 177.584 -0.166 0.000 1.175 70 A CA 1.935 53.864 52.037 -0.179 0.000 0.628 70 A CB -0.930 17.994 19.000 -0.127 0.000 0.814 70 A HN 1.041 nan 8.150 nan 0.000 0.444 71 A N -0.612 122.095 122.820 -0.187 0.000 1.933 71 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 71 A C 2.108 179.601 177.584 -0.153 0.000 1.175 71 A CA 1.658 53.602 52.037 -0.155 0.000 0.628 71 A CB -0.546 18.366 19.000 -0.147 0.000 0.814 71 A HN 0.580 nan 8.150 nan 0.000 0.444 72 L N -0.287 120.830 121.223 -0.177 0.000 2.046 72 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 72 L C 2.223 179.028 176.870 -0.109 0.000 1.077 72 L CA 2.053 56.824 54.840 -0.115 0.000 0.747 72 L CB -0.436 41.594 42.059 -0.047 0.000 0.896 72 L HN 0.317 nan 8.230 nan 0.000 0.432 73 E N -0.180 119.956 120.200 -0.108 0.000 2.110 73 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 73 E C 2.344 178.892 176.600 -0.086 0.000 0.988 73 E CA 0.965 57.320 56.400 -0.074 0.000 0.804 73 E CB -0.248 29.417 29.700 -0.058 0.000 0.745 73 E HN 0.530 nan 8.360 nan 0.000 0.458 74 R N -0.167 120.274 120.500 -0.099 0.000 2.096 74 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 74 R C 2.270 178.497 176.300 -0.123 0.000 1.127 74 R CA 1.032 57.074 56.100 -0.097 0.000 0.968 74 R CB -0.152 30.091 30.300 -0.096 0.000 0.861 74 R HN 0.154 nan 8.270 nan 0.000 0.440 75 M N 0.045 119.556 119.600 -0.149 0.000 2.132 75 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 75 M C 2.425 178.561 176.300 -0.273 0.000 1.065 75 M CA 1.372 56.557 55.300 -0.192 0.000 1.122 75 M CB -1.052 31.436 32.600 -0.187 0.000 1.365 75 M HN 0.146 nan 8.290 nan 0.000 0.411 76 A N 0.496 123.140 122.820 -0.293 0.000 1.908 76 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 76 A C 1.885 179.349 177.584 -0.201 0.000 1.181 76 A CA 2.008 53.782 52.037 -0.439 0.000 0.627 76 A CB -0.740 18.147 19.000 -0.188 0.000 0.818 76 A HN 0.415 nan 8.150 nan 0.000 0.445 77 D N -0.168 120.174 120.400 -0.096 0.000 2.117 77 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 77 D C 1.925 178.194 176.300 -0.052 0.000 0.987 77 D CA 1.441 55.419 54.000 -0.036 0.000 0.829 77 D CB -0.312 40.466 40.800 -0.036 0.000 0.961 77 D HN 0.504 nan 8.370 nan 0.000 0.460 78 K N 0.279 120.620 120.400 -0.099 0.000 2.063 78 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 78 K C 2.347 178.892 176.600 -0.092 0.000 1.048 78 K CA 0.641 56.867 56.287 -0.100 0.000 0.928 78 K CB -0.157 32.263 32.500 -0.134 0.000 0.713 78 K HN 0.147 nan 8.250 nan 0.000 0.442 79 L N 0.539 121.680 121.223 -0.138 0.000 2.017 79 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 79 L C 2.569 179.494 176.870 0.091 0.000 1.073 79 L CA 1.298 56.093 54.840 -0.074 0.000 0.745 79 L CB -0.450 41.450 42.059 -0.265 0.000 0.894 79 L HN 0.171 nan 8.230 nan 0.000 0.432 80 R N -0.064 120.528 120.500 0.152 0.000 2.083 80 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 80 R C 2.313 178.662 176.300 0.081 0.000 1.137 80 R CA 1.660 57.869 56.100 0.182 0.000 0.951 80 R CB -0.408 29.998 30.300 0.176 0.000 0.851 80 R HN 0.493 nan 8.270 nan 0.000 0.434 81 Q N -0.242 119.581 119.800 0.039 0.000 2.170 81 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 81 Q C 1.843 177.851 176.000 0.012 0.000 0.976 81 Q CA 1.463 57.276 55.803 0.015 0.000 0.858 81 Q CB 0.014 28.749 28.738 -0.005 0.000 0.907 81 Q HN 0.354 nan 8.270 nan 0.000 0.433 82 A N -0.095 122.732 122.820 0.011 0.000 2.251 82 A HA 0.291 4.611 4.320 -0.000 0.000 0.209 82 A C 1.462 179.067 177.584 0.035 0.000 1.187 82 A CA 0.671 52.715 52.037 0.011 0.000 0.823 82 A CB -0.263 18.731 19.000 -0.010 0.000 0.846 82 A HN 0.436 nan 8.150 nan 0.000 0.486 83 G N -1.103 107.727 108.800 0.050 0.000 2.160 83 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.251 83 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.251 83 G C 0.082 175.024 174.900 0.071 0.000 1.008 83 G CA 0.245 45.376 45.100 0.052 0.000 0.724 83 G HN 0.784 nan 8.290 nan 0.000 0.514 84 V N 1.008 120.991 119.914 0.114 0.000 2.406 84 V HA 0.665 4.785 4.120 -0.000 0.000 0.272 84 V C 1.078 177.302 176.094 0.215 0.000 1.043 84 V CA -0.304 62.085 62.300 0.148 0.000 0.915 84 V CB 1.112 33.045 31.823 0.184 0.000 0.988 84 V HN 1.061 nan 8.190 nan 0.000 0.466 85 A N 6.430 129.332 122.820 0.137 0.000 2.462 85 A HA 0.685 5.005 4.320 -0.000 0.000 0.243 85 A C -0.459 177.263 177.584 0.230 0.000 1.076 85 A CA 0.145 52.243 52.037 0.102 0.000 0.773 85 A CB -0.114 18.898 19.000 0.021 0.000 1.010 85 A HN 1.149 nan 8.150 nan 0.000 0.493 86 F N -0.493 119.465 119.950 0.014 0.000 2.713 86 F HA 0.759 5.286 4.527 -0.000 0.000 0.311 86 F C -0.292 175.517 175.800 0.016 0.000 1.141 86 F CA -0.298 57.715 58.000 0.021 0.000 0.939 86 F CB 1.252 40.270 39.000 0.030 0.000 1.325 86 F HN 0.699 nan 8.300 nan 0.000 0.453 87 T N -0.927 113.704 114.554 0.128 0.000 2.916 87 T HA 0.624 4.974 4.350 -0.000 0.000 0.292 87 T C -0.965 173.851 174.700 0.192 0.000 1.055 87 T CA -1.173 60.942 62.100 0.026 0.000 1.009 87 T CB 2.021 70.891 68.868 0.004 0.000 1.118 87 T HN 0.886 nan 8.240 nan 0.000 0.497 88 R N 0.525 121.104 120.500 0.131 0.000 2.254 88 R HA 0.535 4.875 4.340 -0.000 0.000 0.318 88 R C 0.888 177.246 176.300 0.096 0.000 1.031 88 R CA -0.597 55.596 56.100 0.155 0.000 0.905 88 R CB 0.973 31.354 30.300 0.135 0.000 1.050 88 R HN 0.936 nan 8.270 nan 0.000 0.456 89 G N 2.677 111.536 108.800 0.099 0.000 2.353 89 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.239 89 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.239 89 G C -0.081 174.845 174.900 0.043 0.000 1.295 89 G CA -0.467 44.668 45.100 0.059 0.000 0.884 89 G HN 0.691 nan 8.290 nan 0.000 0.537 90 D N 0.817 121.228 120.400 0.019 0.000 2.433 90 D HA 0.104 4.744 4.640 -0.000 0.000 0.255 90 D C 1.275 177.578 176.300 0.004 0.000 1.226 90 D CA -0.674 53.333 54.000 0.012 0.000 1.015 90 D CB 0.583 41.383 40.800 0.000 0.000 1.091 90 D HN 0.347 nan 8.370 nan 0.000 0.527 91 E N -0.099 120.102 120.200 0.001 0.000 2.085 91 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 91 E C 1.936 178.525 176.600 -0.018 0.000 0.994 91 E CA 2.067 58.465 56.400 -0.004 0.000 0.801 91 E CB -0.727 28.971 29.700 -0.003 0.000 0.743 91 E HN 0.522 nan 8.360 nan 0.000 0.453 92 A N 0.189 122.994 122.820 -0.025 0.000 1.902 92 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 92 A C 2.187 179.738 177.584 -0.055 0.000 1.181 92 A CA 1.526 53.539 52.037 -0.040 0.000 0.623 92 A CB -0.736 18.240 19.000 -0.040 0.000 0.818 92 A HN 0.382 nan 8.150 nan 0.000 0.443 93 L N -0.693 120.500 121.223 -0.050 0.000 2.072 93 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 93 L C 2.512 179.347 176.870 -0.059 0.000 1.079 93 L CA 1.881 56.681 54.840 -0.067 0.000 0.752 93 L CB -0.506 41.522 42.059 -0.052 0.000 0.906 93 L HN 0.426 nan 8.230 nan 0.000 0.436 94 M N -1.043 118.539 119.600 -0.029 0.000 2.108 94 M HA -0.282 4.198 4.480 -0.000 0.000 0.261 94 M C 2.301 178.579 176.300 -0.038 0.000 1.066 94 M CA 2.271 57.559 55.300 -0.020 0.000 1.107 94 M CB -0.503 32.094 32.600 -0.006 0.000 1.356 94 M HN 0.464 nan 8.290 nan 0.000 0.406 95 Q N 0.355 120.128 119.800 -0.046 0.000 2.119 95 Q HA -0.266 4.074 4.340 -0.000 0.000 0.201 95 Q C 1.978 177.924 176.000 -0.090 0.000 0.972 95 Q CA 1.724 57.495 55.803 -0.054 0.000 0.847 95 Q CB -0.091 28.619 28.738 -0.047 0.000 0.903 95 Q HN 0.448 nan 8.270 nan 0.000 0.433 96 Q N 0.376 120.105 119.800 -0.119 0.000 2.050 96 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 96 Q C 1.708 177.549 176.000 -0.265 0.000 0.980 96 Q CA 1.638 57.325 55.803 -0.193 0.000 0.840 96 Q CB 0.062 28.684 28.738 -0.194 0.000 0.898 96 Q HN 0.245 nan 8.270 nan 0.000 0.424 97 R N 0.637 121.031 120.500 -0.176 0.000 2.299 97 R HA 0.098 4.438 4.340 -0.000 0.000 0.197 97 R C -0.021 176.349 176.300 0.116 0.000 0.971 97 R CA 0.561 56.608 56.100 -0.087 0.000 1.030 97 R CB 0.013 30.276 30.300 -0.062 0.000 0.932 97 R HN 0.341 nan 8.270 nan 0.000 0.477 98 K N 0.346 120.762 120.400 0.028 0.000 3.162 98 K HA -0.125 4.195 4.320 -0.000 0.000 0.268 98 K C -0.187 176.436 176.600 0.037 0.000 1.062 98 K CA 0.782 57.105 56.287 0.061 0.000 0.769 98 K CB -2.153 30.434 32.500 0.146 0.000 1.274 98 K HN 0.202 nan 8.250 nan 0.000 0.478 99 V N -3.825 116.087 119.914 -0.003 0.000 3.102 99 V HA 0.486 4.606 4.120 -0.000 0.000 0.312 99 V C 1.139 177.178 176.094 -0.092 0.000 1.135 99 V CA -1.242 61.043 62.300 -0.025 0.000 1.022 99 V CB 2.016 33.853 31.823 0.024 0.000 1.056 99 V HN 0.197 nan 8.190 nan 0.000 0.436 100 M N 1.371 120.816 119.600 -0.258 0.000 2.514 100 M HA 0.454 4.934 4.480 -0.000 0.000 0.258 100 M C 0.832 176.974 176.300 -0.262 0.000 1.119 100 M CA 1.314 56.402 55.300 -0.353 0.000 1.111 100 M CB 0.526 32.735 32.600 -0.651 0.000 1.390 100 M HN 1.023 nan 8.290 nan 0.000 0.475 101 G N 1.047 109.730 108.800 -0.195 0.000 2.655 101 G HA2 0.589 4.549 3.960 -0.000 0.000 0.296 101 G HA3 0.589 4.549 3.960 -0.000 0.000 0.296 101 G C -1.887 173.129 174.900 0.194 0.000 1.485 101 G CA -0.804 44.362 45.100 0.109 0.000 0.869 101 G HN 0.241 nan 8.290 nan 0.000 0.540 102 L N -0.976 120.360 121.223 0.189 0.000 2.582 102 L HA 0.868 5.207 4.340 -0.000 0.000 0.257 102 L C -1.679 175.292 176.870 0.170 0.000 0.974 102 L CA -1.338 53.626 54.840 0.207 0.000 0.851 102 L CB 1.897 44.084 42.059 0.214 0.000 1.424 102 L HN 0.454 nan 8.230 nan 0.000 0.412 103 L N 1.568 122.884 121.223 0.154 0.000 2.329 103 L HA 0.664 5.004 4.340 -0.000 0.000 0.279 103 L C -0.871 176.092 176.870 0.156 0.000 1.014 103 L CA -0.578 54.356 54.840 0.157 0.000 0.814 103 L CB 1.973 44.043 42.059 0.018 0.000 1.257 103 L HN 0.673 nan 8.230 nan 0.000 0.424 104 C N 4.768 124.180 119.300 0.187 0.000 2.322 104 C HA 0.798 5.258 4.460 -0.000 0.000 0.324 104 C C 0.204 175.299 174.990 0.174 0.000 1.284 104 C CA -0.625 58.480 59.018 0.145 0.000 1.606 104 C CB 0.451 28.250 27.740 0.098 0.000 2.251 104 C HN 0.730 nan 8.230 nan 0.000 0.502 105 L N 1.893 123.203 121.223 0.145 0.000 2.669 105 L HA 0.756 5.096 4.340 -0.000 0.000 0.255 105 L C -1.345 175.581 176.870 0.094 0.000 1.123 105 L CA -0.782 54.144 54.840 0.143 0.000 0.941 105 L CB 1.394 43.560 42.059 0.179 0.000 1.552 105 L HN 0.505 nan 8.230 nan 0.000 0.394 106 Q N 0.300 120.128 119.800 0.047 0.000 2.413 106 Q HA 0.361 4.701 4.340 -0.000 0.000 0.276 106 Q C -1.639 174.258 176.000 -0.172 0.000 1.099 106 Q CA -0.949 54.842 55.803 -0.021 0.000 0.814 106 Q CB 2.510 31.221 28.738 -0.045 0.000 1.379 106 Q HN 0.765 nan 8.270 nan 0.000 0.436 107 D N 0.563 120.807 120.400 -0.261 0.000 2.384 107 D HA 0.077 4.717 4.640 -0.000 0.000 0.244 107 D C -1.892 173.983 176.300 -0.708 0.000 1.251 107 D CA -1.677 51.862 54.000 -0.769 0.000 0.961 107 D CB 0.260 40.801 40.800 -0.432 0.000 1.116 107 D HN 0.140 nan 8.370 nan 0.000 0.484 108 P HA -0.003 nan 4.420 nan 0.000 0.223 108 P C 0.100 176.803 177.300 -0.995 0.000 1.144 108 P CA 1.050 63.573 63.100 -0.962 0.000 0.783 108 P CB -0.102 30.891 31.700 -1.178 0.000 0.771 109 F N -2.645 117.210 119.950 -0.158 0.000 2.735 109 F HA 0.458 4.985 4.527 -0.000 0.000 0.304 109 F C 1.533 177.301 175.800 -0.053 0.000 1.119 109 F CA 0.034 57.987 58.000 -0.078 0.000 1.280 109 F CB 0.270 39.241 39.000 -0.047 0.000 0.994 109 F HN -0.070 nan 8.300 nan 0.000 0.520 110 G N 0.884 109.684 108.800 0.000 0.000 2.176 110 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.232 110 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.232 110 G C -0.159 174.758 174.900 0.028 0.000 0.986 110 G CA -0.325 44.782 45.100 0.012 0.000 0.643 110 G HN 0.220 nan 8.290 nan 0.000 0.522 111 L N 2.784 124.035 121.223 0.046 0.000 2.369 111 L HA 0.619 4.959 4.340 -0.000 0.000 0.279 111 L C -1.993 174.913 176.870 0.060 0.000 1.108 111 L CA -2.171 52.704 54.840 0.058 0.000 0.852 111 L CB 0.344 42.466 42.059 0.104 0.000 1.169 111 L HN -0.086 nan 8.230 nan 0.000 0.452 112 P HA 0.187 nan 4.420 nan 0.000 0.267 112 P C -1.093 176.290 177.300 0.138 0.000 1.205 112 P CA 0.250 63.408 63.100 0.097 0.000 0.765 112 P CB 0.548 32.316 31.700 0.113 0.000 0.828 113 L N 3.255 124.564 121.223 0.143 0.000 2.346 113 L HA 0.491 4.831 4.340 -0.000 0.000 0.274 113 L C 0.422 177.386 176.870 0.157 0.000 1.007 113 L CA -0.566 54.378 54.840 0.173 0.000 0.818 113 L CB 2.053 44.233 42.059 0.202 0.000 1.284 113 L HN 0.251 nan 8.230 nan 0.000 0.424 114 E N 3.456 123.754 120.200 0.164 0.000 2.216 114 E HA 0.465 4.815 4.350 -0.000 0.000 0.260 114 E C -1.147 175.571 176.600 0.197 0.000 0.880 114 E CA -0.386 56.119 56.400 0.174 0.000 0.765 114 E CB 2.484 32.309 29.700 0.209 0.000 1.174 114 E HN 0.411 nan 8.360 nan 0.000 0.417 115 I N 4.468 125.133 120.570 0.158 0.000 2.315 115 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 115 I C -0.535 175.696 176.117 0.189 0.000 1.006 115 I CA -0.669 60.694 61.300 0.104 0.000 1.265 115 I CB 0.086 38.087 38.000 0.002 0.000 1.387 115 I HN 0.499 nan 8.210 nan 0.000 0.475 116 Y N 6.344 126.683 120.300 0.064 0.000 2.638 116 Y HA 0.750 5.300 4.550 -0.000 0.000 0.339 116 Y C -1.269 174.735 175.900 0.175 0.000 1.084 116 Y CA -1.565 56.608 58.100 0.121 0.000 1.068 116 Y CB 1.149 39.689 38.460 0.132 0.000 1.294 116 Y HN 0.514 nan 8.280 nan 0.000 0.480 117 Y N -0.933 119.449 120.300 0.136 0.000 2.638 117 Y HA 0.728 5.278 4.550 -0.000 0.000 0.339 117 Y C 0.282 176.314 175.900 0.219 0.000 1.084 117 Y CA -1.588 56.544 58.100 0.053 0.000 1.068 117 Y CB 1.787 40.241 38.460 -0.010 0.000 1.294 117 Y HN 1.407 nan 8.280 nan 0.000 0.480 118 G N 2.289 111.090 108.800 0.003 0.000 2.324 118 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.292 118 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.292 118 G C -2.675 172.227 174.900 0.003 0.000 1.079 118 G CA -0.351 44.691 45.100 -0.096 0.000 1.026 118 G HN 0.670 nan 8.290 nan 0.000 0.506 119 P HA 0.496 nan 4.420 nan 0.000 0.274 119 P C 0.311 177.648 177.300 0.061 0.000 1.237 119 P CA 0.324 63.488 63.100 0.108 0.000 0.793 119 P CB 1.010 32.814 31.700 0.173 0.000 0.977 120 A N 2.286 125.134 122.820 0.046 0.000 2.401 120 A HA 0.285 4.605 4.320 -0.000 0.000 0.259 120 A C 0.200 177.806 177.584 0.036 0.000 1.103 120 A CA -0.212 51.859 52.037 0.056 0.000 0.789 120 A CB -0.159 18.886 19.000 0.075 0.000 1.035 120 A HN 0.543 nan 8.150 nan 0.000 0.491 121 E N 0.991 121.220 120.200 0.048 0.000 2.256 121 E HA 0.546 4.896 4.350 -0.000 0.000 0.267 121 E C -0.805 175.819 176.600 0.040 0.000 0.892 121 E CA -0.559 55.830 56.400 -0.019 0.000 0.775 121 E CB 2.105 31.799 29.700 -0.010 0.000 1.207 121 E HN 0.653 nan 8.360 nan 0.000 0.420 122 I N -0.549 119.982 120.570 -0.064 0.000 2.925 122 I HA 0.286 4.456 4.170 -0.000 0.000 0.296 122 I C -0.234 175.860 176.117 -0.037 0.000 1.413 122 I CA -0.498 60.820 61.300 0.030 0.000 0.932 122 I CB -0.043 37.920 38.000 -0.062 0.000 1.873 122 I HN 0.449 nan 8.210 nan 0.000 0.619 123 F N 2.170 122.198 119.950 0.130 0.000 2.408 123 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 123 F C 2.672 178.534 175.800 0.103 0.000 1.090 123 F CA 1.275 59.336 58.000 0.103 0.000 1.427 123 F CB -0.161 38.905 39.000 0.110 0.000 1.070 123 F HN 0.620 nan 8.300 nan 0.000 0.549 124 H N -0.481 118.715 119.070 0.210 0.000 2.555 124 H HA 0.109 4.665 4.556 -0.000 0.000 0.269 124 H C -0.179 175.210 175.328 0.102 0.000 0.988 124 H CA 0.689 56.819 56.048 0.136 0.000 1.178 124 H CB -0.519 29.303 29.762 0.101 0.000 1.373 124 H HN 0.325 nan 8.280 nan 0.000 0.588 125 E N 3.081 123.076 120.200 -0.342 0.000 3.167 125 E HA 0.237 4.587 4.350 -0.000 0.000 0.212 125 E C -2.536 174.027 176.600 -0.062 0.000 1.143 125 E CA -2.128 54.138 56.400 -0.223 0.000 1.002 125 E CB 1.369 30.869 29.700 -0.334 0.000 1.315 125 E HN 0.381 nan 8.360 nan 0.000 0.422 126 P HA -0.109 nan 4.420 nan 0.000 0.266 126 P C -0.082 177.285 177.300 0.111 0.000 1.195 126 P CA -0.148 63.012 63.100 0.100 0.000 0.768 126 P CB 0.451 32.222 31.700 0.119 0.000 0.838 127 F N 3.923 123.884 119.950 0.018 0.000 2.623 127 F HA 0.134 4.661 4.527 -0.000 0.000 0.383 127 F C -0.224 175.607 175.800 0.051 0.000 1.077 127 F CA 0.108 58.130 58.000 0.036 0.000 1.268 127 F CB 0.044 39.080 39.000 0.060 0.000 1.053 127 F HN 0.150 nan 8.300 nan 0.000 0.571 128 L N 9.682 130.460 121.223 -0.742 0.000 2.457 128 L HA 0.537 4.877 4.340 -0.000 0.000 0.266 128 L C -2.524 173.854 176.870 -0.820 0.000 0.979 128 L CA -2.191 52.277 54.840 -0.620 0.000 0.857 128 L CB 1.236 43.140 42.059 -0.259 0.000 1.213 128 L HN 0.408 nan 8.230 nan 0.000 0.418 129 P HA 0.182 nan 4.420 nan 0.000 0.272 129 P C -0.224 176.985 177.300 -0.151 0.000 1.223 129 P CA -0.106 62.760 63.100 -0.390 0.000 0.784 129 P CB 1.068 32.712 31.700 -0.094 0.000 0.923 130 S N -0.098 115.585 115.700 -0.028 0.000 2.528 130 S HA 0.308 4.778 4.470 -0.000 0.000 0.219 130 S C 0.817 175.403 174.600 -0.024 0.000 0.985 130 S CA 0.236 58.425 58.200 -0.018 0.000 0.914 130 S CB 0.000 63.213 63.200 0.020 0.000 0.776 130 S HN 0.773 nan 8.310 nan 0.000 0.526 131 A N 1.534 124.352 122.820 -0.004 0.000 2.566 131 A HA 0.694 5.014 4.320 -0.000 0.000 0.292 131 A C -3.179 174.394 177.584 -0.018 0.000 1.112 131 A CA -1.935 50.088 52.037 -0.024 0.000 0.707 131 A CB 0.504 19.491 19.000 -0.022 0.000 1.302 131 A HN -0.066 nan 8.150 nan 0.000 0.409 132 P HA 0.281 nan 4.420 nan 0.000 0.263 132 P C -0.904 176.386 177.300 -0.017 0.000 1.276 132 P CA 0.474 63.518 63.100 -0.094 0.000 0.986 132 P CB 0.383 31.934 31.700 -0.249 0.000 1.105 133 V N 2.964 122.900 119.914 0.037 0.000 2.668 133 V HA 0.240 4.360 4.120 -0.000 0.000 0.304 133 V C 1.233 177.347 176.094 0.034 0.000 1.071 133 V CA -0.127 62.209 62.300 0.059 0.000 0.894 133 V CB 2.114 33.992 31.823 0.091 0.000 1.008 133 V HN 0.420 nan 8.190 nan 0.000 0.425 134 S N 4.501 120.210 115.700 0.015 0.000 2.481 134 S HA 0.457 4.927 4.470 -0.000 0.000 0.231 134 S C 0.837 175.469 174.600 0.054 0.000 0.996 134 S CA 0.750 58.974 58.200 0.039 0.000 0.942 134 S CB -0.155 63.069 63.200 0.041 0.000 0.768 134 S HN 2.370 nan 8.310 nan 0.000 0.520 135 G N -0.536 108.219 108.800 -0.076 0.000 2.361 135 G HA2 0.373 4.333 3.960 -0.000 0.000 0.305 135 G HA3 0.373 4.333 3.960 -0.000 0.000 0.305 135 G C -1.466 173.173 174.900 -0.436 0.000 1.367 135 G CA -1.124 43.922 45.100 -0.089 0.000 0.951 135 G HN 0.182 nan 8.290 nan 0.000 0.615 136 F N -0.627 119.290 119.950 -0.056 0.000 2.538 136 F HA 0.631 5.158 4.527 -0.000 0.000 0.325 136 F C 0.630 176.389 175.800 -0.070 0.000 1.066 136 F CA -0.975 56.973 58.000 -0.086 0.000 0.946 136 F CB 2.498 41.409 39.000 -0.148 0.000 1.199 136 F HN 0.276 nan 8.300 nan 0.000 0.473 137 V N 2.183 122.170 119.914 0.122 0.000 2.389 137 V HA 0.305 4.425 4.120 -0.000 0.000 0.264 137 V C 0.279 176.402 176.094 0.047 0.000 1.049 137 V CA 0.214 62.548 62.300 0.057 0.000 0.932 137 V CB 0.157 31.993 31.823 0.022 0.000 1.011 137 V HN 1.070 nan 8.190 nan 0.000 0.475 138 T N 1.829 116.401 114.554 0.030 0.000 2.639 138 T HA 0.688 5.038 4.350 -0.000 0.000 0.156 138 T C 1.103 175.808 174.700 0.008 0.000 0.817 138 T CA 0.691 62.797 62.100 0.010 0.000 0.914 138 T CB 0.097 68.958 68.868 -0.012 0.000 2.461 138 T HN 1.386 nan 8.240 nan 0.000 0.367 139 G N 1.717 110.523 108.800 0.010 0.000 2.596 139 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.295 139 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.295 139 G C 0.301 175.207 174.900 0.010 0.000 1.240 139 G CA 0.764 45.875 45.100 0.019 0.000 0.985 139 G HN 0.669 nan 8.290 nan 0.000 0.555 140 D N 0.816 121.219 120.400 0.005 0.000 2.309 140 D HA -0.003 4.637 4.640 -0.000 0.000 0.212 140 D C 2.495 178.785 176.300 -0.016 0.000 0.968 140 D CA 1.306 55.302 54.000 -0.008 0.000 0.882 140 D CB -0.069 40.724 40.800 -0.011 0.000 0.918 140 D HN 0.600 nan 8.370 nan 0.000 0.503 141 Q N -0.127 119.666 119.800 -0.012 0.000 2.444 141 Q HA 0.265 4.605 4.340 -0.000 0.000 0.206 141 Q C 1.041 177.043 176.000 0.003 0.000 0.948 141 Q CA 0.270 56.065 55.803 -0.013 0.000 0.946 141 Q CB 0.541 29.268 28.738 -0.019 0.000 1.027 141 Q HN 0.197 nan 8.270 nan 0.000 0.513 142 G N 1.385 110.188 108.800 0.005 0.000 2.750 142 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.228 142 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.228 142 G C 0.213 175.125 174.900 0.021 0.000 1.367 142 G CA -0.164 44.947 45.100 0.018 0.000 0.871 142 G HN 0.257 nan 8.290 nan 0.000 0.560 143 I N 1.299 121.888 120.570 0.032 0.000 2.676 143 I HA 0.443 4.613 4.170 -0.000 0.000 0.259 143 I C 1.705 177.843 176.117 0.035 0.000 1.194 143 I CA 2.903 64.213 61.300 0.017 0.000 1.473 143 I CB -0.509 37.503 38.000 0.020 0.000 1.096 143 I HN 2.028 nan 8.210 nan 0.000 0.443 144 G N -0.892 107.953 108.800 0.074 0.000 2.441 144 G HA2 0.145 4.105 3.960 -0.000 0.000 0.222 144 G HA3 0.145 4.105 3.960 -0.000 0.000 0.222 144 G C -1.070 173.927 174.900 0.161 0.000 1.254 144 G CA -0.154 44.989 45.100 0.071 0.000 0.959 144 G HN 0.568 nan 8.290 nan 0.000 0.474 145 H N -0.970 118.192 119.070 0.154 0.000 2.949 145 H HA 0.821 5.377 4.556 -0.000 0.000 0.356 145 H C -1.354 174.149 175.328 0.291 0.000 1.212 145 H CA -0.761 55.373 56.048 0.142 0.000 1.136 145 H CB 2.241 32.051 29.762 0.081 0.000 1.869 145 H HN 1.153 nan 8.280 nan 0.000 0.556 146 F N -0.727 119.411 119.950 0.312 0.000 2.613 146 F HA 0.602 5.128 4.527 -0.000 0.000 0.310 146 F C -1.905 173.935 175.800 0.067 0.000 1.085 146 F CA -1.235 56.878 58.000 0.189 0.000 0.945 146 F CB 1.393 40.491 39.000 0.163 0.000 1.298 146 F HN 0.262 nan 8.300 nan 0.000 0.455 147 V N 2.849 122.828 119.914 0.108 0.000 2.328 147 V HA 0.495 4.615 4.120 -0.000 0.000 0.278 147 V C -0.256 175.928 176.094 0.151 0.000 1.021 147 V CA -0.527 61.752 62.300 -0.035 0.000 0.838 147 V CB 0.956 32.731 31.823 -0.080 0.000 0.999 147 V HN 0.767 nan 8.190 nan 0.000 0.447 148 R N 4.284 124.797 120.500 0.022 0.000 2.254 148 R HA 0.433 4.773 4.340 -0.000 0.000 0.318 148 R C -0.683 175.608 176.300 -0.015 0.000 1.031 148 R CA -0.061 56.100 56.100 0.103 0.000 0.905 148 R CB 0.356 30.668 30.300 0.019 0.000 1.050 148 R HN 0.713 nan 8.270 nan 0.000 0.456 149 C N 5.551 124.888 119.300 0.063 0.000 2.514 149 C HA 0.613 5.073 4.460 -0.000 0.000 0.392 149 C C -0.050 174.889 174.990 -0.084 0.000 1.294 149 C CA -0.633 58.385 59.018 0.000 0.000 1.957 149 C CB -0.165 27.645 27.740 0.117 0.000 2.541 149 C HN 0.655 nan 8.230 nan 0.000 0.569 150 V N 1.785 121.571 119.914 -0.212 0.000 3.049 150 V HA 0.579 4.699 4.120 -0.000 0.000 0.309 150 V C -2.616 173.186 176.094 -0.485 0.000 1.148 150 V CA -1.680 60.373 62.300 -0.412 0.000 0.990 150 V CB 1.767 33.373 31.823 -0.361 0.000 1.039 150 V HN 0.531 nan 8.190 nan 0.000 0.430 151 P HA 0.192 nan 4.420 nan 0.000 0.231 151 P C -0.262 176.819 177.300 -0.364 0.000 1.168 151 P CA 1.034 63.851 63.100 -0.471 0.000 0.779 151 P CB 0.236 31.665 31.700 -0.452 0.000 0.844 152 D N -1.562 118.577 120.400 -0.435 0.000 2.323 152 D HA 0.101 4.741 4.640 -0.000 0.000 0.242 152 D C 0.553 176.794 176.300 -0.098 0.000 1.347 152 D CA -0.116 53.796 54.000 -0.147 0.000 0.988 152 D CB 0.659 41.488 40.800 0.048 0.000 1.314 152 D HN -0.310 nan 8.370 nan 0.000 0.564 153 T N 1.316 115.780 114.554 -0.150 0.000 2.821 153 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 153 T C 1.886 176.487 174.700 -0.166 0.000 1.046 153 T CA 1.511 63.486 62.100 -0.208 0.000 1.139 153 T CB 0.115 68.787 68.868 -0.326 0.000 0.871 153 T HN 0.516 nan 8.240 nan 0.000 0.454 154 A N 1.704 124.462 122.820 -0.104 0.000 1.908 154 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 154 A C 2.224 179.822 177.584 0.023 0.000 1.181 154 A CA 2.026 54.033 52.037 -0.050 0.000 0.627 154 A CB -0.540 18.451 19.000 -0.015 0.000 0.818 154 A HN 0.485 nan 8.150 nan 0.000 0.445 155 K N -0.450 119.999 120.400 0.083 0.000 2.057 155 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 155 K C 2.149 178.855 176.600 0.176 0.000 1.050 155 K CA 1.191 57.557 56.287 0.132 0.000 0.935 155 K CB -0.326 32.300 32.500 0.209 0.000 0.715 155 K HN 0.359 nan 8.250 nan 0.000 0.439 156 A N 1.129 124.106 122.820 0.261 0.000 1.902 156 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 156 A C 2.130 179.889 177.584 0.291 0.000 1.181 156 A CA 1.373 53.608 52.037 0.329 0.000 0.623 156 A CB -0.410 18.770 19.000 0.299 0.000 0.818 156 A HN 0.284 nan 8.150 nan 0.000 0.443 157 M N -0.312 119.352 119.600 0.107 0.000 2.108 157 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 157 M C 2.527 178.894 176.300 0.112 0.000 1.066 157 M CA 1.703 57.042 55.300 0.066 0.000 1.107 157 M CB -1.446 31.125 32.600 -0.049 0.000 1.356 157 M HN 0.502 nan 8.290 nan 0.000 0.406 158 A N -0.526 122.353 122.820 0.099 0.000 1.902 158 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 158 A C 2.121 179.759 177.584 0.091 0.000 1.181 158 A CA 1.538 53.623 52.037 0.078 0.000 0.623 158 A CB -1.059 17.979 19.000 0.063 0.000 0.818 158 A HN 0.471 nan 8.150 nan 0.000 0.443 159 F N -0.985 118.946 119.950 -0.032 0.000 2.084 159 F HA -0.148 4.379 4.527 -0.000 0.000 0.296 159 F C 2.147 177.864 175.800 -0.139 0.000 1.111 159 F CA 1.793 59.717 58.000 -0.126 0.000 1.224 159 F CB -0.354 38.509 39.000 -0.228 0.000 0.991 159 F HN 0.263 nan 8.300 nan 0.000 0.471 160 Y N 0.755 121.098 120.300 0.072 0.000 2.274 160 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 160 Y C 2.845 178.748 175.900 0.004 0.000 1.145 160 Y CA 1.950 60.022 58.100 -0.047 0.000 1.203 160 Y CB -0.975 37.411 38.460 -0.123 0.000 0.984 160 Y HN 0.270 nan 8.280 nan 0.000 0.533 161 T N -3.020 111.603 114.554 0.114 0.000 2.866 161 T HA -0.055 4.295 4.350 -0.000 0.000 0.250 161 T C 1.601 176.290 174.700 -0.018 0.000 1.033 161 T CA 1.174 63.314 62.100 0.068 0.000 1.145 161 T CB -0.363 68.536 68.868 0.051 0.000 0.866 161 T HN 0.292 nan 8.240 nan 0.000 0.434 162 E N 0.754 120.926 120.200 -0.046 0.000 2.107 162 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 162 E C 2.326 178.846 176.600 -0.133 0.000 0.982 162 E CA 0.827 57.185 56.400 -0.070 0.000 0.809 162 E CB -0.050 29.624 29.700 -0.044 0.000 0.756 162 E HN 0.345 nan 8.360 nan 0.000 0.459 163 V N 0.782 120.550 119.914 -0.243 0.000 2.374 163 V HA -0.094 4.025 4.120 -0.000 0.000 0.241 163 V C 2.023 177.917 176.094 -0.333 0.000 1.034 163 V CA 1.046 63.142 62.300 -0.340 0.000 1.037 163 V CB -0.145 31.331 31.823 -0.578 0.000 0.682 163 V HN 0.210 nan 8.190 nan 0.000 0.463 164 L N 0.230 121.236 121.223 -0.362 0.000 2.477 164 L HA 0.343 4.683 4.340 -0.000 0.000 0.220 164 L C 1.731 178.541 176.870 -0.099 0.000 1.106 164 L CA 0.960 55.689 54.840 -0.186 0.000 0.851 164 L CB -0.181 41.848 42.059 -0.049 0.000 0.994 164 L HN 0.604 nan 8.230 nan 0.000 0.462 165 G N -0.117 108.640 108.800 -0.071 0.000 2.141 165 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 165 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 165 G C 0.171 174.985 174.900 -0.143 0.000 0.982 165 G CA -0.432 44.599 45.100 -0.116 0.000 0.662 165 G HN 0.144 nan 8.290 nan 0.000 0.527 166 F N -0.381 119.510 119.950 -0.100 0.000 2.485 166 F HA 0.506 5.033 4.527 -0.000 0.000 0.327 166 F C 1.012 176.699 175.800 -0.190 0.000 1.203 166 F CA -0.001 57.922 58.000 -0.129 0.000 1.295 166 F CB 1.103 40.063 39.000 -0.067 0.000 1.191 166 F HN 0.004 nan 8.300 nan 0.000 0.588 167 V N 2.959 122.769 119.914 -0.173 0.000 2.638 167 V HA 0.227 4.347 4.120 -0.000 0.000 0.306 167 V C -0.738 175.156 176.094 -0.334 0.000 1.052 167 V CA -1.038 61.071 62.300 -0.319 0.000 0.885 167 V CB 1.844 33.341 31.823 -0.543 0.000 0.999 167 V HN 0.503 nan 8.190 nan 0.000 0.424 168 L N 3.926 125.097 121.223 -0.088 0.000 2.513 168 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 168 L C 1.216 178.153 176.870 0.111 0.000 1.187 168 L CA 1.188 56.044 54.840 0.027 0.000 0.895 168 L CB 1.153 43.267 42.059 0.092 0.000 1.147 168 L HN 0.778 nan 8.230 nan 0.000 0.483 169 S N 2.396 118.171 115.700 0.126 0.000 2.355 169 S HA 0.146 4.616 4.470 -0.000 0.000 0.216 169 S C -0.349 174.475 174.600 0.373 0.000 1.037 169 S CA 0.780 59.070 58.200 0.150 0.000 0.955 169 S CB -0.123 62.808 63.200 -0.448 0.000 0.877 169 S HN 0.946 nan 8.310 nan 0.000 0.488 170 D N -1.373 119.205 120.400 0.297 0.000 2.738 170 D HA 0.465 5.105 4.640 -0.000 0.000 0.308 170 D C -1.378 175.074 176.300 0.254 0.000 1.311 170 D CA -0.641 53.550 54.000 0.318 0.000 0.799 170 D CB 0.391 41.484 40.800 0.489 0.000 1.332 170 D HN 0.115 nan 8.370 nan 0.000 0.441 171 I N -0.292 120.391 120.570 0.188 0.000 2.608 171 I HA 0.496 4.666 4.170 -0.000 0.000 0.295 171 I C -0.785 175.452 176.117 0.199 0.000 1.049 171 I CA -0.953 60.399 61.300 0.086 0.000 1.063 171 I CB 1.994 39.877 38.000 -0.196 0.000 1.248 171 I HN 0.281 nan 8.210 nan 0.000 0.424 172 I N 4.141 124.864 120.570 0.254 0.000 2.436 172 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 172 I C -0.911 175.298 176.117 0.154 0.000 1.010 172 I CA -0.735 60.694 61.300 0.215 0.000 1.098 172 I CB 1.814 39.937 38.000 0.205 0.000 1.266 172 I HN 0.415 nan 8.210 nan 0.000 0.434 173 D N 7.851 128.321 120.400 0.116 0.000 2.374 173 D HA 0.296 4.936 4.640 -0.000 0.000 0.240 173 D C 0.066 176.434 176.300 0.113 0.000 1.229 173 D CA 0.139 54.196 54.000 0.094 0.000 0.895 173 D CB 1.121 41.963 40.800 0.070 0.000 1.046 173 D HN 0.312 nan 8.370 nan 0.000 0.498 174 I N 2.323 122.974 120.570 0.134 0.000 2.379 174 I HA -0.014 4.156 4.170 -0.000 0.000 0.290 174 I C 0.815 177.010 176.117 0.130 0.000 1.063 174 I CA -0.494 60.900 61.300 0.156 0.000 1.351 174 I CB 0.757 38.900 38.000 0.237 0.000 1.410 174 I HN 0.050 nan 8.210 nan 0.000 0.505 175 Q N 6.049 125.908 119.800 0.098 0.000 2.289 175 Q HA 0.119 4.458 4.340 -0.000 0.000 0.273 175 Q C 0.277 176.316 176.000 0.066 0.000 1.029 175 Q CA 0.597 56.445 55.803 0.076 0.000 0.896 175 Q CB 0.945 29.721 28.738 0.063 0.000 1.182 175 Q HN 0.547 nan 8.270 nan 0.000 0.385 176 M N 1.636 121.274 119.600 0.063 0.000 2.962 176 M HA 0.356 4.836 4.480 -0.000 0.000 0.242 176 M C 0.916 177.236 176.300 0.033 0.000 1.396 176 M CA 1.146 56.475 55.300 0.048 0.000 1.287 176 M CB -0.808 31.833 32.600 0.069 0.000 1.168 176 M HN 0.629 nan 8.290 nan 0.000 0.557 177 G N 0.143 108.965 108.800 0.036 0.000 3.119 177 G HA2 0.475 4.435 3.960 -0.000 0.000 0.206 177 G HA3 0.475 4.435 3.960 -0.000 0.000 0.206 177 G C -2.195 172.723 174.900 0.030 0.000 1.313 177 G CA -0.488 44.630 45.100 0.029 0.000 1.010 177 G HN 0.089 nan 8.290 nan 0.000 0.578 178 P HA 0.006 nan 4.420 nan 0.000 0.215 178 P C 0.404 177.720 177.300 0.027 0.000 1.157 178 P CA 1.240 64.355 63.100 0.025 0.000 0.859 178 P CB 0.441 32.154 31.700 0.021 0.000 0.786 179 E N -0.610 119.606 120.200 0.027 0.000 3.167 179 E HA 0.254 4.603 4.350 -0.000 0.000 0.210 179 E C -0.689 175.929 176.600 0.031 0.000 1.004 179 E CA -0.074 56.342 56.400 0.027 0.000 1.256 179 E CB 0.650 30.363 29.700 0.023 0.000 1.193 179 E HN 0.072 nan 8.360 nan 0.000 0.448 180 T N 0.607 115.183 114.554 0.036 0.000 2.971 180 T HA 0.407 4.757 4.350 -0.000 0.000 0.304 180 T C -0.673 174.059 174.700 0.054 0.000 1.038 180 T CA -0.784 61.342 62.100 0.042 0.000 1.007 180 T CB 1.726 70.619 68.868 0.041 0.000 1.055 180 T HN 0.168 nan 8.240 nan 0.000 0.451 181 S N 1.047 116.783 115.700 0.059 0.000 2.618 181 S HA 0.862 5.332 4.470 -0.000 0.000 0.277 181 S C -1.272 173.375 174.600 0.078 0.000 1.138 181 S CA -0.804 57.442 58.200 0.076 0.000 0.844 181 S CB 1.626 64.868 63.200 0.070 0.000 1.127 181 S HN 0.473 nan 8.310 nan 0.000 0.474 182 V N 2.620 122.594 119.914 0.099 0.000 2.487 182 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 182 V C -2.493 173.622 176.094 0.035 0.000 1.028 182 V CA -1.955 60.382 62.300 0.062 0.000 0.860 182 V CB 1.892 33.773 31.823 0.096 0.000 0.991 182 V HN 0.849 nan 8.190 nan 0.000 0.427 183 P HA 0.321 nan 4.420 nan 0.000 0.274 183 P C -0.464 176.867 177.300 0.051 0.000 1.470 183 P CA -0.006 63.122 63.100 0.046 0.000 1.001 183 P CB 0.938 32.697 31.700 0.098 0.000 1.332 184 A N 4.315 127.120 122.820 -0.024 0.000 2.366 184 A HA 0.359 4.679 4.320 -0.000 0.000 0.272 184 A C -0.418 177.052 177.584 -0.191 0.000 1.135 184 A CA -0.253 51.669 52.037 -0.192 0.000 0.804 184 A CB -0.260 18.568 19.000 -0.286 0.000 1.064 184 A HN 0.519 nan 8.150 nan 0.000 0.499 185 H N 1.177 119.984 119.070 -0.439 0.000 2.504 185 H HA 0.493 5.049 4.556 -0.000 0.000 0.322 185 H C -1.284 173.747 175.328 -0.495 0.000 1.055 185 H CA -0.368 55.515 56.048 -0.275 0.000 1.231 185 H CB 0.684 30.334 29.762 -0.186 0.000 1.417 185 H HN 0.521 nan 8.280 nan 0.000 0.472 186 F N 3.802 123.691 119.950 -0.102 0.000 2.404 186 F HA 0.354 4.881 4.527 -0.000 0.000 0.354 186 F C -0.218 175.504 175.800 -0.130 0.000 1.122 186 F CA -0.602 57.281 58.000 -0.196 0.000 1.080 186 F CB 0.758 39.602 39.000 -0.260 0.000 1.131 186 F HN 0.226 nan 8.300 nan 0.000 0.471 187 L N 4.515 125.724 121.223 -0.024 0.000 2.346 187 L HA 0.529 4.869 4.340 -0.000 0.000 0.276 187 L C -0.190 176.743 176.870 0.105 0.000 1.006 187 L CA -0.956 53.877 54.840 -0.012 0.000 0.817 187 L CB 1.764 43.769 42.059 -0.091 0.000 1.272 187 L HN 0.621 nan 8.230 nan 0.000 0.421 188 H N 0.823 119.925 119.070 0.053 0.000 2.651 188 H HA 0.478 5.034 4.556 -0.000 0.000 0.353 188 H C -0.201 175.129 175.328 0.003 0.000 1.178 188 H CA -0.930 55.122 56.048 0.008 0.000 1.224 188 H CB 2.242 31.903 29.762 -0.169 0.000 1.702 188 H HN 0.846 nan 8.280 nan 0.000 0.550 189 C N 0.985 120.293 119.300 0.014 0.000 3.722 189 C HA 0.394 4.854 4.460 -0.000 0.000 0.279 189 C C -0.392 174.539 174.990 -0.098 0.000 1.819 189 C CA -0.036 58.838 59.018 -0.239 0.000 1.744 189 C CB -1.741 25.547 27.740 -0.753 0.000 3.247 189 C HN 0.964 nan 8.230 nan 0.000 0.549 190 N N -0.710 117.998 118.700 0.013 0.000 3.496 190 N HA 0.400 5.140 4.740 -0.000 0.000 0.331 190 N C 0.824 176.295 175.510 -0.064 0.000 1.532 190 N CA 0.110 53.143 53.050 -0.028 0.000 0.863 190 N CB -0.164 38.292 38.487 -0.051 0.000 1.927 190 N HN -0.027 nan 8.380 nan 0.000 0.529 191 G N -1.121 107.628 108.800 -0.084 0.000 2.509 191 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 191 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 191 G C 0.328 175.136 174.900 -0.153 0.000 1.124 191 G CA 0.192 45.216 45.100 -0.127 0.000 0.776 191 G HN 0.610 nan 8.290 nan 0.000 0.547 192 R N 0.581 121.018 120.500 -0.105 0.000 2.458 192 R HA 0.004 4.344 4.340 -0.000 0.000 0.303 192 R C 1.537 177.753 176.300 -0.139 0.000 1.013 192 R CA -0.326 55.714 56.100 -0.101 0.000 1.026 192 R CB 0.047 30.318 30.300 -0.048 0.000 0.948 192 R HN 0.386 nan 8.270 nan 0.000 0.417 193 H N 4.660 123.550 119.070 -0.300 0.000 2.319 193 H HA -0.166 4.390 4.556 -0.000 0.000 0.297 193 H C -0.362 174.897 175.328 -0.114 0.000 1.097 193 H CA 2.010 57.832 56.048 -0.377 0.000 1.285 193 H CB 0.251 29.759 29.762 -0.424 0.000 1.368 193 H HN 0.727 nan 8.280 nan 0.000 0.495 194 H N -2.683 116.389 119.070 0.004 0.000 2.771 194 H HA 0.305 4.861 4.556 -0.000 0.000 0.361 194 H C -0.158 175.179 175.328 0.013 0.000 1.108 194 H CA -0.319 55.720 56.048 -0.015 0.000 1.201 194 H CB 1.665 31.457 29.762 0.050 0.000 1.681 194 H HN -0.085 nan 8.280 nan 0.000 0.534 195 T N 2.427 117.056 114.554 0.126 0.000 3.042 195 T HA 0.300 4.650 4.350 -0.000 0.000 0.245 195 T C 0.863 175.512 174.700 -0.085 0.000 1.029 195 T CA 0.511 62.681 62.100 0.116 0.000 1.120 195 T CB 0.258 69.263 68.868 0.228 0.000 0.917 195 T HN 0.486 nan 8.240 nan 0.000 0.467 196 I N 0.976 121.390 120.570 -0.260 0.000 2.619 196 I HA 0.642 4.812 4.170 -0.000 0.000 0.292 196 I C -0.963 174.844 176.117 -0.517 0.000 1.100 196 I CA -1.199 59.702 61.300 -0.666 0.000 1.043 196 I CB 2.151 39.490 38.000 -1.102 0.000 1.239 196 I HN 0.042 nan 8.210 nan 0.000 0.420 197 A N 6.960 129.451 122.820 -0.547 0.000 2.355 197 A HA 0.927 5.247 4.320 -0.000 0.000 0.324 197 A C -1.098 176.132 177.584 -0.591 0.000 1.117 197 A CA -0.535 51.102 52.037 -0.667 0.000 0.785 197 A CB 1.301 19.692 19.000 -1.015 0.000 1.254 197 A HN 0.659 nan 8.150 nan 0.000 0.453 198 L N 1.079 121.970 121.223 -0.554 0.000 2.346 198 L HA 0.811 5.151 4.340 -0.000 0.000 0.276 198 L C 0.130 176.721 176.870 -0.466 0.000 1.006 198 L CA -0.427 54.148 54.840 -0.440 0.000 0.817 198 L CB 1.959 43.800 42.059 -0.364 0.000 1.272 198 L HN 0.870 nan 8.230 nan 0.000 0.421 199 A N 2.074 124.589 122.820 -0.508 0.000 2.547 199 A HA 0.765 5.085 4.320 -0.000 0.000 0.297 199 A C -0.582 176.636 177.584 -0.610 0.000 1.056 199 A CA -0.442 51.174 52.037 -0.702 0.000 0.688 199 A CB 1.700 19.909 19.000 -1.318 0.000 1.282 199 A HN 0.745 nan 8.150 nan 0.000 0.400 200 A N 2.069 124.616 122.820 -0.456 0.000 3.126 200 A HA 0.591 4.911 4.320 -0.000 0.000 0.268 200 A C -0.317 177.200 177.584 -0.113 0.000 1.605 200 A CA -0.171 51.712 52.037 -0.256 0.000 1.305 200 A CB -1.076 17.819 19.000 -0.174 0.000 1.160 200 A HN 0.594 nan 8.150 nan 0.000 0.609 201 F N 1.344 121.270 119.950 -0.040 0.000 2.389 201 F HA 0.312 4.839 4.527 -0.000 0.000 0.337 201 F C -0.999 174.801 175.800 -0.000 0.000 1.112 201 F CA -2.001 55.998 58.000 -0.003 0.000 1.192 201 F CB 1.225 40.249 39.000 0.040 0.000 1.185 201 F HN 0.337 nan 8.300 nan 0.000 0.552 202 P HA 0.142 nan 4.420 nan 0.000 0.226 202 P C -0.797 176.558 177.300 0.091 0.000 1.758 202 P CA 0.369 63.536 63.100 0.110 0.000 0.896 202 P CB -0.644 31.103 31.700 0.078 0.000 1.784 203 I N -2.744 117.899 120.570 0.121 0.000 2.693 203 I HA 0.553 4.723 4.170 -0.000 0.000 0.303 203 I C -1.790 174.375 176.117 0.079 0.000 1.025 203 I CA -3.203 58.150 61.300 0.087 0.000 1.086 203 I CB 2.112 40.168 38.000 0.093 0.000 1.268 203 I HN -0.362 nan 8.210 nan 0.000 0.440 204 P HA 0.071 nan 4.420 nan 0.000 0.245 204 P C -0.386 176.950 177.300 0.060 0.000 1.212 204 P CA 0.700 63.830 63.100 0.050 0.000 0.774 204 P CB 0.042 31.765 31.700 0.038 0.000 0.999 205 K N 0.121 120.570 120.400 0.081 0.000 2.123 205 K HA 0.306 4.626 4.320 -0.000 0.000 0.248 205 K C 1.377 178.040 176.600 0.104 0.000 0.969 205 K CA -0.760 55.583 56.287 0.093 0.000 0.882 205 K CB 1.188 33.754 32.500 0.111 0.000 1.080 205 K HN -0.128 nan 8.250 nan 0.000 0.441 206 R N 0.276 120.832 120.500 0.094 0.000 2.115 206 R HA 0.056 4.396 4.340 -0.000 0.000 0.226 206 R C 0.977 177.356 176.300 0.132 0.000 1.100 206 R CA 1.032 57.185 56.100 0.089 0.000 0.980 206 R CB -0.311 30.016 30.300 0.045 0.000 0.875 206 R HN 0.614 nan 8.270 nan 0.000 0.445 207 I N -4.457 116.215 120.570 0.169 0.000 2.934 207 I HA 0.240 4.409 4.170 -0.000 0.000 0.306 207 I C 0.882 177.185 176.117 0.311 0.000 1.110 207 I CA -0.913 60.540 61.300 0.255 0.000 1.019 207 I CB 1.977 40.129 38.000 0.254 0.000 1.227 207 I HN -0.142 nan 8.210 nan 0.000 0.434 208 H N 3.173 122.408 119.070 0.275 0.000 2.399 208 H HA 0.159 4.715 4.556 -0.000 0.000 0.300 208 H C -0.440 175.125 175.328 0.395 0.000 1.048 208 H CA 1.510 57.742 56.048 0.306 0.000 1.370 208 H CB 0.468 30.466 29.762 0.394 0.000 1.428 208 H HN 0.835 nan 8.280 nan 0.000 0.534 209 H N -2.251 117.117 119.070 0.496 0.000 2.967 209 H HA 0.216 4.772 4.556 -0.000 0.000 0.318 209 H C -1.468 174.197 175.328 0.562 0.000 1.375 209 H CA -0.835 55.481 56.048 0.446 0.000 1.132 209 H CB 0.449 30.472 29.762 0.435 0.000 1.848 209 H HN 0.092 nan 8.280 nan 0.000 0.524 210 F N 1.054 121.271 119.950 0.444 0.000 2.556 210 F HA 0.744 5.271 4.527 -0.000 0.000 0.327 210 F C -0.675 175.284 175.800 0.264 0.000 1.059 210 F CA -1.215 56.991 58.000 0.343 0.000 0.953 210 F CB 2.331 41.560 39.000 0.382 0.000 1.227 210 F HN 0.490 nan 8.300 nan 0.000 0.478 211 M N 4.452 124.045 119.600 -0.011 0.000 2.393 211 M HA 0.562 5.042 4.480 -0.000 0.000 0.299 211 M C -2.344 173.838 176.300 -0.197 0.000 1.103 211 M CA -0.578 54.532 55.300 -0.316 0.000 0.910 211 M CB 2.268 34.377 32.600 -0.817 0.000 1.659 211 M HN 0.895 nan 8.290 nan 0.000 0.445 212 L N 3.081 124.162 121.223 -0.237 0.000 2.346 212 L HA 0.536 4.876 4.340 -0.000 0.000 0.274 212 L C -0.416 176.314 176.870 -0.234 0.000 1.007 212 L CA -0.598 54.131 54.840 -0.185 0.000 0.818 212 L CB 2.210 44.133 42.059 -0.227 0.000 1.284 212 L HN 0.687 nan 8.230 nan 0.000 0.424 213 Q N 2.077 121.828 119.800 -0.081 0.000 2.348 213 Q HA 0.663 5.003 4.340 -0.000 0.000 0.265 213 Q C -0.912 175.086 176.000 -0.004 0.000 0.998 213 Q CA -0.548 55.214 55.803 -0.069 0.000 0.831 213 Q CB 1.976 30.697 28.738 -0.029 0.000 1.251 213 Q HN 0.778 nan 8.270 nan 0.000 0.456 214 A N 3.577 126.312 122.820 -0.141 0.000 2.264 214 A HA 0.297 4.617 4.320 -0.000 0.000 0.304 214 A C 0.359 177.982 177.584 0.065 0.000 1.100 214 A CA -0.574 51.346 52.037 -0.196 0.000 0.839 214 A CB 0.564 19.443 19.000 -0.203 0.000 1.121 214 A HN 0.943 nan 8.150 nan 0.000 0.496 215 N N -0.337 118.380 118.700 0.028 0.000 2.270 215 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 215 N C 0.694 176.399 175.510 0.325 0.000 1.016 215 N CA 1.671 54.813 53.050 0.154 0.000 0.870 215 N CB -0.175 38.355 38.487 0.072 0.000 0.979 215 N HN 0.873 nan 8.380 nan 0.000 0.431 216 T N -2.967 111.684 114.554 0.162 0.000 2.916 216 T HA 0.383 4.733 4.350 -0.000 0.000 0.292 216 T C 1.062 175.425 174.700 -0.561 0.000 1.064 216 T CA -0.815 61.196 62.100 -0.149 0.000 1.011 216 T CB 1.615 70.425 68.868 -0.097 0.000 1.152 216 T HN -0.153 nan 8.240 nan 0.000 0.510 217 I N 0.793 120.664 120.570 -1.166 0.000 2.286 217 I HA -0.048 4.122 4.170 -0.000 0.000 0.248 217 I C 1.617 177.507 176.117 -0.378 0.000 1.115 217 I CA 1.700 62.435 61.300 -0.941 0.000 1.392 217 I CB -0.538 36.798 38.000 -1.108 0.000 1.065 217 I HN 0.704 nan 8.210 nan 0.000 0.418 218 D N 0.673 120.887 120.400 -0.309 0.000 2.178 218 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 218 D C 1.760 178.037 176.300 -0.039 0.000 0.980 218 D CA 1.203 55.058 54.000 -0.242 0.000 0.842 218 D CB -0.330 40.358 40.800 -0.186 0.000 0.948 218 D HN 0.405 nan 8.370 nan 0.000 0.472 219 D N 0.208 120.652 120.400 0.074 0.000 2.123 219 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 219 D C 2.286 178.772 176.300 0.309 0.000 0.992 219 D CA 0.532 54.673 54.000 0.235 0.000 0.833 219 D CB -0.178 40.752 40.800 0.218 0.000 0.954 219 D HN 0.096 nan 8.370 nan 0.000 0.455 220 V N 0.843 120.944 119.914 0.311 0.000 2.307 220 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 220 V C 2.570 178.794 176.094 0.217 0.000 1.045 220 V CA 1.967 64.525 62.300 0.429 0.000 1.024 220 V CB -1.005 31.081 31.823 0.438 0.000 0.651 220 V HN 0.228 nan 8.190 nan 0.000 0.449 221 G N -1.516 107.295 108.800 0.019 0.000 2.421 221 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 221 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 221 G C 1.532 176.387 174.900 -0.075 0.000 1.171 221 G CA 0.965 45.996 45.100 -0.116 0.000 0.775 221 G HN 0.537 nan 8.290 nan 0.000 0.543 222 Y N 1.003 121.282 120.300 -0.035 0.000 2.181 222 Y HA -0.035 4.515 4.550 -0.000 0.000 0.288 222 Y C 3.238 179.078 175.900 -0.101 0.000 1.146 222 Y CA 0.585 58.653 58.100 -0.054 0.000 1.164 222 Y CB -0.026 38.409 38.460 -0.043 0.000 0.982 222 Y HN 0.284 nan 8.280 nan 0.000 0.515 223 A N -0.099 122.714 122.820 -0.011 0.000 1.933 223 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 223 A C 1.998 179.450 177.584 -0.220 0.000 1.175 223 A CA 1.408 53.304 52.037 -0.235 0.000 0.628 223 A CB -1.236 17.223 19.000 -0.902 0.000 0.814 223 A HN 0.563 nan 8.150 nan 0.000 0.444 224 F N 1.260 120.880 119.950 -0.550 0.000 2.095 224 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 224 F C 1.735 177.252 175.800 -0.472 0.000 1.104 224 F CA 2.244 59.626 58.000 -1.029 0.000 1.232 224 F CB -0.177 38.272 39.000 -0.918 0.000 0.987 224 F HN 0.240 nan 8.300 nan 0.000 0.475 225 D N -0.160 120.233 120.400 -0.011 0.000 2.144 225 D HA -0.121 4.518 4.640 -0.000 0.000 0.199 225 D C 2.411 178.658 176.300 -0.088 0.000 0.984 225 D CA 1.085 55.085 54.000 -0.000 0.000 0.834 225 D CB -0.275 40.571 40.800 0.076 0.000 0.955 225 D HN 0.325 nan 8.370 nan 0.000 0.465 226 R N -0.044 120.402 120.500 -0.090 0.000 2.081 226 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 226 R C 2.428 178.666 176.300 -0.102 0.000 1.131 226 R CA 0.624 56.676 56.100 -0.079 0.000 0.960 226 R CB -0.365 29.889 30.300 -0.075 0.000 0.856 226 R HN 0.225 nan 8.270 nan 0.000 0.436 227 L N 0.427 121.549 121.223 -0.168 0.000 2.217 227 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 227 L C 2.021 178.762 176.870 -0.216 0.000 1.107 227 L CA 0.904 55.662 54.840 -0.137 0.000 0.783 227 L CB -0.267 41.760 42.059 -0.054 0.000 0.919 227 L HN 0.133 nan 8.230 nan 0.000 0.442 228 D N 0.072 120.264 120.400 -0.347 0.000 2.123 228 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 228 D C 2.199 178.418 176.300 -0.135 0.000 0.976 228 D CA 1.252 55.075 54.000 -0.296 0.000 0.831 228 D CB 0.188 40.788 40.800 -0.334 0.000 0.974 228 D HN 0.210 nan 8.370 nan 0.000 0.469 229 A N 0.356 123.119 122.820 -0.095 0.000 1.972 229 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 229 A C 2.215 179.780 177.584 -0.032 0.000 1.169 229 A CA 1.942 53.952 52.037 -0.045 0.000 0.635 229 A CB -0.711 18.275 19.000 -0.024 0.000 0.810 229 A HN 0.287 nan 8.150 nan 0.000 0.446 230 A N -1.755 121.047 122.820 -0.031 0.000 2.208 230 A HA 0.405 4.724 4.320 -0.000 0.000 0.209 230 A C 1.784 179.348 177.584 -0.034 0.000 1.161 230 A CA 1.169 53.202 52.037 -0.006 0.000 0.782 230 A CB -0.960 18.064 19.000 0.040 0.000 0.816 230 A HN 1.892 nan 8.150 nan 0.000 0.477 231 G N -0.545 108.220 108.800 -0.058 0.000 2.176 231 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 231 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 231 G C 0.764 175.623 174.900 -0.068 0.000 1.024 231 G CA 0.600 45.663 45.100 -0.062 0.000 0.755 231 G HN 0.577 nan 8.290 nan 0.000 0.507 232 R N -0.864 119.591 120.500 -0.076 0.000 2.365 232 R HA 0.261 4.600 4.340 -0.000 0.000 0.223 232 R C 1.042 177.309 176.300 -0.054 0.000 0.899 232 R CA -0.413 55.649 56.100 -0.062 0.000 1.059 232 R CB 0.509 30.792 30.300 -0.028 0.000 1.086 232 R HN 0.373 nan 8.270 nan 0.000 0.522 233 I N 2.324 122.826 120.570 -0.114 0.000 2.683 233 I HA -0.079 4.091 4.170 -0.000 0.000 0.286 233 I C 1.588 177.704 176.117 -0.001 0.000 1.175 233 I CA 1.124 62.359 61.300 -0.108 0.000 1.429 233 I CB 1.018 38.818 38.000 -0.333 0.000 1.371 233 I HN 0.201 nan 8.210 nan 0.000 0.569 234 T N 0.507 115.112 114.554 0.085 0.000 2.959 234 T HA 0.219 4.569 4.350 -0.000 0.000 0.254 234 T C 0.652 175.428 174.700 0.127 0.000 1.003 234 T CA -0.157 61.988 62.100 0.076 0.000 0.950 234 T CB 0.409 69.302 68.868 0.042 0.000 1.090 234 T HN 0.418 nan 8.240 nan 0.000 0.503 235 S N 0.583 116.432 115.700 0.249 0.000 2.549 235 S HA 0.674 5.144 4.470 -0.000 0.000 0.280 235 S C -0.521 174.348 174.600 0.449 0.000 1.109 235 S CA -0.902 57.483 58.200 0.309 0.000 0.905 235 S CB 1.726 65.143 63.200 0.362 0.000 1.081 235 S HN 0.318 nan 8.310 nan 0.000 0.477 236 L N 1.846 123.300 121.223 0.386 0.000 2.476 236 L HA 0.344 4.684 4.340 -0.000 0.000 0.255 236 L C 0.129 177.241 176.870 0.403 0.000 1.218 236 L CA -0.658 54.410 54.840 0.380 0.000 0.819 236 L CB 0.071 42.256 42.059 0.210 0.000 1.119 236 L HN 0.506 nan 8.230 nan 0.000 0.485 237 L N 0.558 121.895 121.223 0.190 0.000 2.529 237 L HA 0.220 4.560 4.340 -0.000 0.000 0.287 237 L C 0.639 177.569 176.870 0.100 0.000 1.241 237 L CA 0.416 55.368 54.840 0.187 0.000 0.857 237 L CB 0.097 42.174 42.059 0.030 0.000 1.113 237 L HN 0.771 nan 8.230 nan 0.000 0.504 238 G N 2.404 111.023 108.800 -0.302 0.000 2.550 238 G HA2 0.575 4.535 3.960 -0.000 0.000 0.293 238 G HA3 0.575 4.535 3.960 -0.000 0.000 0.293 238 G C -1.946 172.032 174.900 -1.537 0.000 1.402 238 G CA -0.743 43.690 45.100 -1.113 0.000 0.784 238 G HN 0.501 nan 8.290 nan 0.000 0.482 239 R N -0.162 119.296 120.500 -1.736 0.000 2.621 239 R HA 0.436 4.776 4.340 -0.000 0.000 0.284 239 R C -0.934 174.926 176.300 -0.733 0.000 0.998 239 R CA -0.767 54.631 56.100 -1.170 0.000 0.895 239 R CB 1.135 30.632 30.300 -1.338 0.000 1.195 239 R HN 0.639 nan 8.270 nan 0.000 0.450 240 H N 1.486 120.397 119.070 -0.266 0.000 2.629 240 H HA 0.032 4.588 4.556 -0.000 0.000 0.357 240 H C 0.991 176.184 175.328 -0.225 0.000 1.121 240 H CA 0.788 56.745 56.048 -0.152 0.000 1.406 240 H CB 1.846 31.555 29.762 -0.090 0.000 1.456 240 H HN 0.765 nan 8.280 nan 0.000 0.579 241 T N -0.203 114.305 114.554 -0.077 0.000 2.821 241 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 241 T C 1.465 175.960 174.700 -0.342 0.000 1.046 241 T CA 1.286 63.283 62.100 -0.171 0.000 1.139 241 T CB 0.104 68.869 68.868 -0.172 0.000 0.871 241 T HN 0.611 nan 8.240 nan 0.000 0.454 242 N N 2.588 120.959 118.700 -0.549 0.000 2.278 242 N HA -0.063 4.677 4.740 -0.000 0.000 0.181 242 N C 1.319 176.509 175.510 -0.534 0.000 1.023 242 N CA 1.548 54.238 53.050 -0.601 0.000 0.862 242 N CB -0.604 37.426 38.487 -0.762 0.000 1.003 242 N HN 0.610 nan 8.380 nan 0.000 0.431 243 D N -1.253 118.760 120.400 -0.645 0.000 2.398 243 D HA 0.031 4.670 4.640 -0.000 0.000 0.210 243 D C -0.144 176.013 176.300 -0.238 0.000 1.094 243 D CA 0.027 53.665 54.000 -0.603 0.000 0.839 243 D CB -0.089 40.325 40.800 -0.643 0.000 0.963 243 D HN 0.084 nan 8.370 nan 0.000 0.506 244 Q N -0.297 119.413 119.800 -0.149 0.000 2.480 244 Q HA -0.152 4.188 4.340 -0.000 0.000 0.265 244 Q C -0.485 175.448 176.000 -0.113 0.000 1.072 244 Q CA 1.175 56.914 55.803 -0.107 0.000 1.018 244 Q CB -2.888 25.807 28.738 -0.072 0.000 1.433 244 Q HN 0.248 nan 8.270 nan 0.000 0.513 245 T N 0.544 115.068 114.554 -0.050 0.000 2.888 245 T HA 0.340 4.690 4.350 -0.000 0.000 0.301 245 T C 0.224 174.905 174.700 -0.031 0.000 1.001 245 T CA -0.303 61.791 62.100 -0.010 0.000 1.147 245 T CB 0.412 69.356 68.868 0.127 0.000 0.931 245 T HN 0.282 nan 8.240 nan 0.000 0.541 246 L N 4.627 125.864 121.223 0.024 0.000 2.257 246 L HA 0.547 4.887 4.340 -0.000 0.000 0.290 246 L C 0.151 177.104 176.870 0.138 0.000 1.044 246 L CA -0.036 54.821 54.840 0.028 0.000 0.810 246 L CB 0.318 42.554 42.059 0.295 0.000 1.193 246 L HN 0.853 nan 8.230 nan 0.000 0.425 247 S N 3.585 119.342 115.700 0.095 0.000 2.688 247 S HA 0.722 5.192 4.470 -0.000 0.000 0.275 247 S C -0.851 173.946 174.600 0.329 0.000 1.175 247 S CA -0.795 57.504 58.200 0.166 0.000 0.818 247 S CB 1.868 65.056 63.200 -0.020 0.000 1.157 247 S HN 0.510 nan 8.310 nan 0.000 0.482 248 F N -1.451 118.586 119.950 0.146 0.000 2.629 248 F HA 0.883 5.410 4.527 -0.000 0.000 0.316 248 F C -1.747 174.013 175.800 -0.067 0.000 1.081 248 F CA -1.506 56.614 58.000 0.199 0.000 0.954 248 F CB 0.685 39.938 39.000 0.422 0.000 1.337 248 F HN 0.633 nan 8.300 nan 0.000 0.474 249 Y N 0.863 121.258 120.300 0.158 0.000 2.509 249 Y HA 0.828 5.378 4.550 -0.000 0.000 0.341 249 Y C 0.040 176.030 175.900 0.149 0.000 1.038 249 Y CA -0.911 57.178 58.100 -0.017 0.000 1.089 249 Y CB 2.173 40.585 38.460 -0.080 0.000 1.241 249 Y HN 1.015 nan 8.280 nan 0.000 0.468 250 A N 1.101 124.041 122.820 0.200 0.000 2.587 250 A HA 0.512 4.832 4.320 -0.000 0.000 0.293 250 A C -1.714 175.896 177.584 0.044 0.000 1.087 250 A CA -0.962 51.165 52.037 0.150 0.000 0.692 250 A CB 1.203 20.334 19.000 0.218 0.000 1.291 250 A HN 0.639 nan 8.150 nan 0.000 0.407 251 D N 1.984 122.364 120.400 -0.033 0.000 2.350 251 D HA 0.413 5.053 4.640 -0.000 0.000 0.249 251 D C 0.904 176.994 176.300 -0.350 0.000 1.119 251 D CA 0.699 54.614 54.000 -0.143 0.000 0.886 251 D CB 1.418 42.131 40.800 -0.146 0.000 1.195 251 D HN 0.704 nan 8.370 nan 0.000 0.437 252 T N -0.687 113.560 114.554 -0.512 0.000 2.788 252 T HA 0.292 4.641 4.350 -0.000 0.000 0.280 252 T C -1.861 172.297 174.700 -0.904 0.000 0.984 252 T CA -1.363 60.008 62.100 -1.216 0.000 0.972 252 T CB 1.180 69.422 68.868 -1.044 0.000 1.039 252 T HN 0.001 nan 8.240 nan 0.000 0.530 253 P HA 0.125 nan 4.420 nan 0.000 0.230 253 P C -0.003 177.206 177.300 -0.153 0.000 1.158 253 P CA 0.354 63.129 63.100 -0.542 0.000 0.769 253 P CB 0.092 31.458 31.700 -0.557 0.000 0.807 254 S N 1.301 117.002 115.700 0.003 0.000 2.439 254 S HA 0.311 4.781 4.470 -0.000 0.000 0.282 254 S C -2.357 172.269 174.600 0.043 0.000 1.170 254 S CA -1.141 57.160 58.200 0.169 0.000 1.054 254 S CB 0.125 63.539 63.200 0.357 0.000 0.956 254 S HN -0.009 nan 8.310 nan 0.000 0.490 255 P HA 0.110 nan 4.420 nan 0.000 0.264 255 P C 0.481 177.785 177.300 0.008 0.000 1.183 255 P CA 0.426 63.523 63.100 -0.005 0.000 0.763 255 P CB 0.163 31.863 31.700 0.000 0.000 0.807 256 M N -0.684 118.902 119.600 -0.023 0.000 2.961 256 M HA -0.220 4.260 4.480 -0.000 0.000 0.198 256 M C -0.328 175.955 176.300 -0.028 0.000 0.610 256 M CA 1.147 56.427 55.300 -0.033 0.000 0.755 256 M CB -1.744 30.852 32.600 -0.007 0.000 2.707 256 M HN 0.305 nan 8.290 nan 0.000 0.299 257 I N 0.984 121.566 120.570 0.020 0.000 2.354 257 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 257 I C 0.436 176.576 176.117 0.040 0.000 0.989 257 I CA -0.332 61.022 61.300 0.091 0.000 1.188 257 I CB 1.562 39.700 38.000 0.230 0.000 1.342 257 I HN 0.099 nan 8.210 nan 0.000 0.457 258 E N 4.243 124.481 120.200 0.064 0.000 2.243 258 E HA 0.597 4.947 4.350 -0.000 0.000 0.260 258 E C -1.260 175.411 176.600 0.119 0.000 0.985 258 E CA -0.812 55.621 56.400 0.055 0.000 0.858 258 E CB 3.078 32.801 29.700 0.038 0.000 1.210 258 E HN 0.265 nan 8.360 nan 0.000 0.411 259 V N 0.662 120.570 119.914 -0.010 0.000 2.715 259 V HA 0.332 4.452 4.120 -0.000 0.000 0.310 259 V C -1.170 174.769 176.094 -0.259 0.000 1.054 259 V CA -0.356 61.771 62.300 -0.288 0.000 0.928 259 V CB 1.836 33.479 31.823 -0.300 0.000 1.007 259 V HN 0.706 nan 8.190 nan 0.000 0.437 260 E N 4.427 124.384 120.200 -0.404 0.000 2.199 260 E HA 0.459 4.809 4.350 -0.000 0.000 0.269 260 E C -2.023 174.299 176.600 -0.463 0.000 0.899 260 E CA -0.682 55.350 56.400 -0.614 0.000 0.772 260 E CB 1.856 31.130 29.700 -0.710 0.000 1.155 260 E HN 0.621 nan 8.360 nan 0.000 0.408 261 F N 3.435 122.938 119.950 -0.745 0.000 2.499 261 F HA 0.658 5.185 4.527 -0.000 0.000 0.333 261 F C -0.291 175.320 175.800 -0.316 0.000 1.138 261 F CA -0.229 57.471 58.000 -0.500 0.000 0.945 261 F CB 1.524 40.153 39.000 -0.619 0.000 1.181 261 F HN 0.549 nan 8.300 nan 0.000 0.435 262 G N 3.441 112.186 108.800 -0.091 0.000 2.766 262 G HA2 0.524 4.484 3.960 -0.000 0.000 0.288 262 G HA3 0.524 4.484 3.960 -0.000 0.000 0.288 262 G C -2.694 172.314 174.900 0.179 0.000 1.408 262 G CA -0.775 44.381 45.100 0.093 0.000 0.852 262 G HN 0.741 nan 8.290 nan 0.000 0.487 263 W N -1.227 120.081 121.300 0.014 0.000 3.213 263 W HA 0.502 5.162 4.660 -0.000 0.000 0.318 263 W C 0.546 177.072 176.519 0.012 0.000 1.248 263 W CA 0.154 57.508 57.345 0.014 0.000 1.187 263 W CB 1.390 30.883 29.460 0.054 0.000 1.403 263 W HN 1.872 nan 8.180 nan 0.000 0.556 264 G N 3.377 111.451 108.800 -1.211 0.000 2.246 264 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.273 264 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.273 264 G C -2.023 172.460 174.900 -0.694 0.000 1.055 264 G CA -0.141 44.025 45.100 -1.558 0.000 0.851 264 G HN 0.460 nan 8.290 nan 0.000 0.500 265 P HA 0.379 nan 4.420 nan 0.000 0.279 265 P C 0.280 177.458 177.300 -0.204 0.000 1.276 265 P CA -0.548 62.402 63.100 -0.250 0.000 0.801 265 P CB 0.982 32.565 31.700 -0.195 0.000 1.127 266 R N -0.436 119.983 120.500 -0.135 0.000 2.560 266 R HA 0.449 4.789 4.340 -0.000 0.000 0.270 266 R C 0.646 176.885 176.300 -0.101 0.000 1.074 266 R CA -0.120 55.943 56.100 -0.063 0.000 1.140 266 R CB 0.254 30.593 30.300 0.066 0.000 1.073 266 R HN 0.553 nan 8.270 nan 0.000 0.527 267 T N -2.166 112.346 114.554 -0.071 0.000 2.940 267 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 267 T C 0.123 174.747 174.700 -0.127 0.000 1.045 267 T CA -0.925 61.103 62.100 -0.121 0.000 1.018 267 T CB 1.523 70.336 68.868 -0.091 0.000 1.151 267 T HN 0.407 nan 8.240 nan 0.000 0.529 268 V N -1.144 118.626 119.914 -0.239 0.000 3.158 268 V HA 0.977 5.097 4.120 -0.000 0.000 0.315 268 V C -1.232 174.762 176.094 -0.165 0.000 1.148 268 V CA -0.820 61.325 62.300 -0.259 0.000 1.042 268 V CB 1.562 32.928 31.823 -0.762 0.000 1.101 268 V HN 1.306 nan 8.190 nan 0.000 0.448 269 D N -0.771 119.579 120.400 -0.083 0.000 2.946 269 D HA 0.268 4.908 4.640 -0.000 0.000 0.337 269 D C 0.827 177.145 176.300 0.030 0.000 1.332 269 D CA 0.311 54.289 54.000 -0.036 0.000 0.935 269 D CB 0.569 41.375 40.800 0.010 0.000 1.440 269 D HN 0.807 nan 8.370 nan 0.000 0.540 270 S N -0.936 114.796 115.700 0.054 0.000 2.469 270 S HA -0.124 4.346 4.470 -0.000 0.000 0.238 270 S C 1.568 176.225 174.600 0.096 0.000 0.998 270 S CA 1.308 59.556 58.200 0.081 0.000 0.957 270 S CB -0.814 62.417 63.200 0.052 0.000 0.764 270 S HN 0.690 nan 8.310 nan 0.000 0.514 271 S N -0.387 115.369 115.700 0.094 0.000 2.575 271 S HA 0.114 4.584 4.470 -0.000 0.000 0.215 271 S C 0.277 174.943 174.600 0.111 0.000 0.966 271 S CA -0.893 57.355 58.200 0.079 0.000 0.911 271 S CB -0.597 62.631 63.200 0.047 0.000 0.780 271 S HN 0.645 nan 8.310 nan 0.000 0.514 272 W N 3.093 124.386 121.300 -0.011 0.000 2.223 272 W HA 0.223 4.883 4.660 -0.000 0.000 0.334 272 W C -1.026 175.512 176.519 0.032 0.000 1.334 272 W CA 0.398 57.743 57.345 -0.001 0.000 1.246 272 W CB 0.623 30.055 29.460 -0.047 0.000 1.184 272 W HN 0.078 nan 8.180 nan 0.000 0.563 273 T N 5.291 119.656 114.554 -0.315 0.000 2.771 273 T HA 0.201 4.551 4.350 -0.000 0.000 0.281 273 T C -0.126 174.485 174.700 -0.148 0.000 0.982 273 T CA -0.641 61.336 62.100 -0.205 0.000 0.978 273 T CB 1.527 70.226 68.868 -0.281 0.000 0.930 273 T HN 0.166 nan 8.240 nan 0.000 0.447 274 V N 3.241 123.182 119.914 0.045 0.000 2.585 274 V HA 0.519 4.639 4.120 -0.000 0.000 0.296 274 V C 0.560 176.664 176.094 0.018 0.000 1.035 274 V CA 0.136 62.502 62.300 0.110 0.000 1.084 274 V CB 0.271 32.156 31.823 0.104 0.000 0.953 274 V HN 1.107 nan 8.190 nan 0.000 0.483 275 A N 5.755 128.604 122.820 0.049 0.000 2.569 275 A HA 0.900 5.219 4.320 -0.000 0.000 0.290 275 A C -0.604 176.942 177.584 -0.063 0.000 1.136 275 A CA -0.938 51.062 52.037 -0.062 0.000 0.710 275 A CB 1.721 20.630 19.000 -0.152 0.000 1.303 275 A HN 0.714 nan 8.150 nan 0.000 0.413 276 R N 0.477 120.860 120.500 -0.194 0.000 2.599 276 R HA 0.588 4.928 4.340 -0.000 0.000 0.295 276 R C -1.329 174.776 176.300 -0.325 0.000 0.963 276 R CA -0.487 55.530 56.100 -0.138 0.000 0.883 276 R CB 1.071 31.330 30.300 -0.069 0.000 1.171 276 R HN 0.938 nan 8.270 nan 0.000 0.450 277 H N 0.879 119.958 119.070 0.015 0.000 2.622 277 H HA 0.181 4.736 4.556 -0.000 0.000 0.363 277 H C 0.152 175.497 175.328 0.027 0.000 1.151 277 H CA -0.512 55.546 56.048 0.016 0.000 1.184 277 H CB 2.411 32.176 29.762 0.004 0.000 1.643 277 H HN 0.737 nan 8.280 nan 0.000 0.531 278 S N 1.855 117.640 115.700 0.142 0.000 2.540 278 S HA 0.204 4.674 4.470 -0.000 0.000 0.218 278 S C 0.685 175.350 174.600 0.108 0.000 0.977 278 S CA -0.329 57.931 58.200 0.101 0.000 0.918 278 S CB 0.497 63.737 63.200 0.067 0.000 0.806 278 S HN 0.391 nan 8.310 nan 0.000 0.496 279 R N 0.804 121.381 120.500 0.128 0.000 2.771 279 R HA 0.400 4.740 4.340 -0.000 0.000 0.274 279 R C 0.688 177.051 176.300 0.106 0.000 0.987 279 R CA 0.184 56.351 56.100 0.112 0.000 0.908 279 R CB 0.915 31.276 30.300 0.101 0.000 1.213 279 R HN 0.323 nan 8.270 nan 0.000 0.468 280 T N -2.244 112.387 114.554 0.128 0.000 3.043 280 T HA 0.203 4.553 4.350 -0.000 0.000 0.263 280 T C 0.782 175.631 174.700 0.249 0.000 1.094 280 T CA 0.498 62.701 62.100 0.172 0.000 1.127 280 T CB 0.272 69.281 68.868 0.234 0.000 0.905 280 T HN 0.542 nan 8.240 nan 0.000 0.490 281 A N 2.019 124.937 122.820 0.163 0.000 2.330 281 A HA 0.708 5.028 4.320 -0.000 0.000 0.313 281 A C 1.199 178.781 177.584 -0.003 0.000 1.124 281 A CA -0.946 51.125 52.037 0.056 0.000 0.774 281 A CB 0.937 19.979 19.000 0.070 0.000 1.198 281 A HN 0.424 nan 8.150 nan 0.000 0.465 282 M N 1.927 121.470 119.600 -0.095 0.000 2.175 282 M HA 0.156 4.635 4.480 -0.000 0.000 0.264 282 M C 0.436 176.803 176.300 0.111 0.000 1.063 282 M CA 0.916 56.213 55.300 -0.005 0.000 1.119 282 M CB -0.214 32.378 32.600 -0.014 0.000 1.377 282 M HN 0.776 nan 8.290 nan 0.000 0.415 283 W N -0.772 120.499 121.300 -0.049 0.000 3.213 283 W HA 0.563 5.223 4.660 -0.000 0.000 0.318 283 W C -0.031 176.417 176.519 -0.118 0.000 1.248 283 W CA -0.785 56.526 57.345 -0.056 0.000 1.187 283 W CB 0.079 29.510 29.460 -0.049 0.000 1.403 283 W HN 0.518 nan 8.180 nan 0.000 0.556 284 G N 1.189 110.185 108.800 0.327 0.000 2.562 284 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.250 284 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.250 284 G C 0.023 174.989 174.900 0.109 0.000 1.269 284 G CA 1.050 46.278 45.100 0.213 0.000 0.919 284 G HN 1.583 nan 8.290 nan 0.000 0.574 285 H N -0.730 118.403 119.070 0.104 0.000 2.899 285 H HA -0.165 4.391 4.556 -0.000 0.000 0.282 285 H C 1.114 176.508 175.328 0.109 0.000 1.198 285 H CA 1.008 57.122 56.048 0.111 0.000 1.140 285 H CB -0.718 29.078 29.762 0.057 0.000 1.317 285 H HN 0.715 nan 8.280 nan 0.000 0.375 286 K N 1.981 122.513 120.400 0.219 0.000 2.484 286 K HA 0.124 4.444 4.320 -0.000 0.000 0.280 286 K C 0.408 177.092 176.600 0.140 0.000 1.013 286 K CA 0.461 56.838 56.287 0.151 0.000 1.029 286 K CB 0.651 33.225 32.500 0.123 0.000 0.902 286 K HN 0.187 nan 8.250 nan 0.000 0.481 287 S N 3.347 119.102 115.700 0.092 0.000 2.548 287 S HA 0.329 4.798 4.470 -0.000 0.000 0.277 287 S C -0.163 174.477 174.600 0.066 0.000 1.315 287 S CA -0.535 57.703 58.200 0.065 0.000 1.050 287 S CB 0.392 63.606 63.200 0.022 0.000 0.918 287 S HN 0.450 nan 8.310 nan 0.000 0.497 288 V N 0.000 119.954 119.914 0.067 0.000 2.409 288 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 288 V CA 0.000 62.334 62.300 0.056 0.000 1.235 288 V CB 0.000 31.870 31.823 0.079 0.000 1.184 288 V HN 0.000 nan 8.190 nan 0.000 0.556