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 3c24_1_A DATA FIRST_RESID 5 DATA SEQUENCE KNDVGPKTVA ILGAGGKXGA RITRKIHDSA HHLAAIEIAP EGRDRLQGXG DATA SEQUENCE IPLTDGDGWI DEADVVVLAL PDNIIEKVAE DIVPRVRPGT IVLILDAAAP DATA SEQUENCE YAGVXPERAD ITYFIGHPCH PPLFNDETDP AARTDYHGGI AKQAIVCALX DATA SEQUENCE QGPEEHYAIG ADICETXWSP VTRTHRVTTE QLAILEPGLS EXVAXPFVET DATA SEQUENCE XVHAVDECAD RYGIDRQAAL DFXIGHLNVE IAXWFGYSPK VXXXAALRLX DATA SEQUENCE EFAKDIVVKE DWREALNPAK VKQAAELIAG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.601 176.600 0.001 0.000 0.988 5 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 5 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 6 N N 2.208 120.907 118.700 -0.001 0.000 2.492 6 N HA 0.075 4.814 4.740 -0.002 0.000 0.289 6 N C -0.528 174.982 175.510 -0.000 0.000 1.133 6 N CA -0.388 52.666 53.050 0.007 0.000 0.961 6 N CB 1.465 39.957 38.487 0.009 0.000 1.186 6 N HN 0.630 nan 8.380 nan 0.000 0.493 7 D N 0.805 121.211 120.400 0.009 0.000 2.676 7 D HA 0.086 4.725 4.640 -0.002 0.000 0.239 7 D C -0.772 175.533 176.300 0.007 0.000 1.213 7 D CA -0.084 53.919 54.000 0.006 0.000 0.835 7 D CB -0.188 40.620 40.800 0.014 0.000 1.009 7 D HN 0.110 nan 8.370 nan 0.000 0.479 8 V N 0.394 120.310 119.914 0.003 0.000 2.439 8 V HA 0.623 4.742 4.120 -0.002 0.000 0.282 8 V C 1.299 177.395 176.094 0.003 0.000 1.039 8 V CA -0.684 61.623 62.300 0.011 0.000 0.913 8 V CB 1.529 33.361 31.823 0.014 0.000 0.983 8 V HN 0.258 nan 8.190 nan 0.000 0.460 9 G N 5.272 114.078 108.800 0.010 0.000 2.562 9 G HA2 0.506 4.465 3.960 -0.002 0.000 0.275 9 G HA3 0.506 4.465 3.960 -0.002 0.000 0.275 9 G C -2.649 172.254 174.900 0.006 0.000 1.196 9 G CA -1.324 43.770 45.100 -0.011 0.000 0.908 9 G HN 0.557 nan 8.290 nan 0.000 0.524 10 P HA 0.170 nan 4.420 nan 0.000 0.265 10 P C -0.678 176.687 177.300 0.109 0.000 1.193 10 P CA 0.209 63.253 63.100 -0.093 0.000 0.765 10 P CB 0.877 32.426 31.700 -0.250 0.000 0.823 11 K N 1.520 122.108 120.400 0.313 0.000 2.395 11 K HA 0.438 4.757 4.320 -0.002 0.000 0.247 11 K C -0.211 176.452 176.600 0.105 0.000 0.973 11 K CA -0.650 55.706 56.287 0.117 0.000 0.828 11 K CB 1.376 33.827 32.500 -0.082 0.000 1.272 11 K HN 0.232 nan 8.250 nan 0.000 0.439 12 T N 1.305 115.921 114.554 0.103 0.000 2.729 12 T HA 0.302 4.651 4.350 -0.002 0.000 0.296 12 T C -0.221 174.492 174.700 0.022 0.000 0.928 12 T CA -0.425 61.748 62.100 0.121 0.000 1.045 12 T CB 0.372 69.321 68.868 0.135 0.000 0.902 12 T HN 0.129 nan 8.240 nan 0.000 0.500 13 V N 3.249 123.160 119.914 -0.004 0.000 2.407 13 V HA 0.662 4.781 4.120 -0.002 0.000 0.291 13 V C 0.230 176.292 176.094 -0.052 0.000 1.018 13 V CA -1.121 61.136 62.300 -0.072 0.000 0.842 13 V CB 1.277 33.003 31.823 -0.160 0.000 0.996 13 V HN 1.023 nan 8.190 nan 0.000 0.426 14 A N 6.569 129.363 122.820 -0.044 0.000 2.301 14 A HA 0.855 5.174 4.320 -0.002 0.000 0.298 14 A C -0.500 176.984 177.584 -0.167 0.000 1.185 14 A CA -0.365 51.589 52.037 -0.138 0.000 0.830 14 A CB 0.327 19.255 19.000 -0.120 0.000 1.112 14 A HN 0.797 nan 8.150 nan 0.000 0.508 15 I N 3.226 123.666 120.570 -0.217 0.000 2.382 15 I HA 0.211 4.380 4.170 -0.002 0.000 0.286 15 I C -1.013 174.982 176.117 -0.204 0.000 1.002 15 I CA -0.715 60.485 61.300 -0.167 0.000 1.135 15 I CB 1.544 39.465 38.000 -0.131 0.000 1.288 15 I HN 0.389 nan 8.210 nan 0.000 0.448 16 L N 5.505 126.640 121.223 -0.146 0.000 2.331 16 L HA 0.451 4.790 4.340 -0.002 0.000 0.278 16 L C 1.114 177.943 176.870 -0.068 0.000 1.106 16 L CA 0.233 55.003 54.840 -0.117 0.000 0.824 16 L CB 0.651 42.689 42.059 -0.035 0.000 1.142 16 L HN 0.871 nan 8.230 nan 0.000 0.443 17 G N 2.532 111.291 108.800 -0.068 0.000 2.198 17 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.257 17 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.257 17 G C 1.028 175.897 174.900 -0.051 0.000 1.042 17 G CA 0.557 45.632 45.100 -0.041 0.000 0.791 17 G HN 1.002 nan 8.290 nan 0.000 0.502 18 A N -0.551 122.220 122.820 -0.083 0.000 2.019 18 A HA 0.323 4.642 4.320 -0.002 0.000 0.219 18 A C 2.479 180.023 177.584 -0.066 0.000 1.164 18 A CA 2.254 54.241 52.037 -0.084 0.000 0.644 18 A CB -0.250 18.678 19.000 -0.120 0.000 0.805 18 A HN 1.663 nan 8.150 nan 0.000 0.449 19 G N -1.049 107.716 108.800 -0.058 0.000 3.088 19 G HA2 0.410 4.369 3.960 -0.002 0.000 0.217 19 G HA3 0.410 4.369 3.960 -0.002 0.000 0.217 19 G C 0.747 175.628 174.900 -0.032 0.000 1.159 19 G CA 0.560 45.632 45.100 -0.048 0.000 0.760 19 G HN 0.711 nan 8.290 nan 0.000 0.550 20 G N -0.021 108.763 108.800 -0.026 0.000 2.653 20 G HA2 0.476 4.435 3.960 -0.002 0.000 0.265 20 G HA3 0.476 4.435 3.960 -0.002 0.000 0.265 20 G C 0.530 175.423 174.900 -0.012 0.000 1.237 20 G CA 0.226 45.317 45.100 -0.015 0.000 0.946 20 G HN 0.618 nan 8.290 nan 0.000 0.522 24 A N 1.225 124.036 122.820 -0.015 0.000 1.902 24 A HA 0.073 4.392 4.320 -0.002 0.000 0.217 24 A C 2.240 179.818 177.584 -0.010 0.000 1.181 24 A CA 2.054 54.077 52.037 -0.023 0.000 0.623 24 A CB -0.416 18.569 19.000 -0.024 0.000 0.818 24 A HN 0.351 nan 8.150 nan 0.000 0.443 25 R N -0.084 120.421 120.500 0.008 0.000 2.073 25 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 25 R C 2.227 178.543 176.300 0.026 0.000 1.134 25 R CA 1.766 57.881 56.100 0.026 0.000 0.952 25 R CB -0.684 29.647 30.300 0.050 0.000 0.850 25 R HN 0.819 nan 8.270 nan 0.000 0.433 26 I N -1.665 118.916 120.570 0.019 0.000 2.394 26 I HA -0.116 4.053 4.170 -0.002 0.000 0.251 26 I C 1.486 177.574 176.117 -0.048 0.000 1.136 26 I CA 1.467 62.749 61.300 -0.030 0.000 1.425 26 I CB -0.664 37.292 38.000 -0.073 0.000 1.079 26 I HN -0.055 nan 8.210 nan 0.000 0.425 27 T N 1.269 115.800 114.554 -0.038 0.000 2.777 27 T HA -0.162 4.187 4.350 -0.002 0.000 0.266 27 T C 1.996 176.695 174.700 -0.001 0.000 1.040 27 T CA 1.837 63.912 62.100 -0.041 0.000 1.141 27 T CB -0.372 68.458 68.868 -0.064 0.000 0.868 27 T HN 0.431 nan 8.240 nan 0.000 0.444 28 R N 1.112 121.616 120.500 0.006 0.000 2.081 28 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 28 R C 2.194 178.534 176.300 0.067 0.000 1.131 28 R CA 1.242 57.372 56.100 0.051 0.000 0.960 28 R CB -0.039 30.282 30.300 0.035 0.000 0.856 28 R HN 0.143 nan 8.270 nan 0.000 0.436 29 K N 0.559 120.975 120.400 0.027 0.000 2.063 29 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 29 K C 2.103 178.709 176.600 0.009 0.000 1.048 29 K CA 1.079 57.373 56.287 0.012 0.000 0.928 29 K CB -0.247 32.246 32.500 -0.012 0.000 0.713 29 K HN 0.279 nan 8.250 nan 0.000 0.442 30 I N 0.693 121.266 120.570 0.006 0.000 2.252 30 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 30 I C 2.517 178.671 176.117 0.063 0.000 1.102 30 I CA 1.257 62.568 61.300 0.017 0.000 1.385 30 I CB -1.305 36.683 38.000 -0.019 0.000 1.064 30 I HN 0.349 nan 8.210 nan 0.000 0.414 31 H N 1.078 120.132 119.070 -0.026 0.000 2.353 31 H HA -0.208 4.347 4.556 -0.000 0.000 0.298 31 H C 1.260 176.578 175.328 -0.017 0.000 1.103 31 H CA 1.866 57.904 56.048 -0.017 0.000 1.293 31 H CB 0.364 30.115 29.762 -0.019 0.000 1.372 31 H HN 0.274 nan 8.280 nan 0.000 0.501 32 D N 0.317 120.690 120.400 -0.045 0.000 2.347 32 D HA -0.045 4.594 4.640 -0.002 0.000 0.215 32 D C 1.327 177.564 176.300 -0.105 0.000 0.976 32 D CA 0.495 54.427 54.000 -0.113 0.000 0.884 32 D CB 0.074 40.852 40.800 -0.038 0.000 0.915 32 D HN 0.329 nan 8.370 nan 0.000 0.526 33 S N -0.418 115.234 115.700 -0.080 0.000 2.671 33 S HA 0.504 4.973 4.470 -0.002 0.000 0.272 33 S C 1.329 175.831 174.600 -0.163 0.000 1.174 33 S CA -0.133 58.005 58.200 -0.102 0.000 1.004 33 S CB 1.702 64.869 63.200 -0.056 0.000 1.077 33 S HN -0.013 nan 8.310 nan 0.000 0.553 34 A N -0.438 122.228 122.820 -0.258 0.000 2.169 34 A HA 0.165 4.484 4.320 -0.002 0.000 0.212 34 A C 0.912 178.211 177.584 -0.475 0.000 1.153 34 A CA 0.214 52.053 52.037 -0.331 0.000 0.756 34 A CB -0.905 17.890 19.000 -0.342 0.000 0.813 34 A HN 0.825 nan 8.150 nan 0.000 0.471 35 H N 0.505 119.413 119.070 -0.270 0.000 2.679 35 H HA 0.170 4.725 4.556 -0.000 0.000 0.369 35 H C -0.369 174.754 175.328 -0.342 0.000 1.178 35 H CA 0.228 56.076 56.048 -0.333 0.000 1.419 35 H CB 0.239 29.884 29.762 -0.195 0.000 1.458 35 H HN 0.381 nan 8.280 nan 0.000 0.605 36 H N 2.050 121.189 119.070 0.114 0.000 2.552 36 H HA 0.107 4.662 4.556 -0.002 0.000 0.311 36 H C -0.011 175.346 175.328 0.047 0.000 1.071 36 H CA -0.674 55.409 56.048 0.058 0.000 1.307 36 H CB 1.274 31.061 29.762 0.043 0.000 1.416 36 H HN 0.246 nan 8.280 nan 0.000 0.464 37 L N 2.710 124.028 121.223 0.159 0.000 2.312 37 L HA 0.547 4.886 4.340 -0.002 0.000 0.281 37 L C -0.299 176.598 176.870 0.045 0.000 1.070 37 L CA -0.504 54.384 54.840 0.080 0.000 0.805 37 L CB 1.067 43.182 42.059 0.093 0.000 1.174 37 L HN 0.685 nan 8.230 nan 0.000 0.434 38 A N 4.945 127.751 122.820 -0.024 0.000 2.409 38 A HA 0.796 5.115 4.320 -0.002 0.000 0.300 38 A C -0.382 177.074 177.584 -0.213 0.000 1.273 38 A CA -0.169 51.811 52.037 -0.096 0.000 0.774 38 A CB 0.519 19.475 19.000 -0.073 0.000 1.144 38 A HN 1.011 nan 8.150 nan 0.000 0.472 39 A N 3.934 126.642 122.820 -0.186 0.000 2.343 39 A HA 0.589 4.908 4.320 -0.002 0.000 0.305 39 A C -0.109 177.317 177.584 -0.263 0.000 1.308 39 A CA -0.211 51.704 52.037 -0.203 0.000 0.949 39 A CB -0.288 18.622 19.000 -0.151 0.000 1.148 39 A HN 0.629 nan 8.150 nan 0.000 0.545 40 I N 2.444 122.810 120.570 -0.340 0.000 2.312 40 I HA 0.513 4.682 4.170 -0.002 0.000 0.290 40 I C -0.046 175.951 176.117 -0.201 0.000 1.008 40 I CA -0.299 60.779 61.300 -0.370 0.000 1.226 40 I CB 0.727 38.350 38.000 -0.628 0.000 1.371 40 I HN 0.727 nan 8.210 nan 0.000 0.468 41 E N 5.044 125.163 120.200 -0.135 0.000 2.343 41 E HA 0.324 4.673 4.350 -0.002 0.000 0.288 41 E C 0.037 176.608 176.600 -0.047 0.000 0.907 41 E CA -0.468 55.885 56.400 -0.079 0.000 0.792 41 E CB 1.530 31.185 29.700 -0.075 0.000 1.275 41 E HN 0.373 nan 8.360 nan 0.000 0.402 42 I N 0.575 121.130 120.570 -0.025 0.000 3.708 42 I HA 0.651 4.820 4.170 -0.002 0.000 0.302 42 I C 0.982 177.095 176.117 -0.007 0.000 1.255 42 I CA 0.462 61.758 61.300 -0.007 0.000 1.362 42 I CB -0.544 37.462 38.000 0.011 0.000 1.100 42 I HN 0.600 nan 8.210 nan 0.000 0.434 43 A N 2.174 124.987 122.820 -0.011 0.000 2.450 43 A HA 0.574 4.893 4.320 -0.002 0.000 0.255 43 A C -0.880 176.697 177.584 -0.012 0.000 1.096 43 A CA -0.791 51.241 52.037 -0.008 0.000 0.778 43 A CB -0.171 18.825 19.000 -0.008 0.000 1.031 43 A HN 0.339 nan 8.150 nan 0.000 0.494 44 P HA -0.185 nan 4.420 nan 0.000 0.217 44 P C 1.201 178.493 177.300 -0.013 0.000 1.150 44 P CA 1.747 64.841 63.100 -0.010 0.000 0.832 44 P CB 0.194 31.890 31.700 -0.006 0.000 0.787 45 E N -0.424 119.769 120.200 -0.012 0.000 2.106 45 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 45 E C 2.190 178.779 176.600 -0.019 0.000 0.984 45 E CA 1.741 58.133 56.400 -0.014 0.000 0.806 45 E CB -1.788 27.906 29.700 -0.011 0.000 0.750 45 E HN 0.137 nan 8.360 nan 0.000 0.458 46 G N 0.757 109.545 108.800 -0.021 0.000 2.402 46 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.216 46 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.216 46 G C 1.680 176.558 174.900 -0.036 0.000 1.162 46 G CA 0.715 45.798 45.100 -0.028 0.000 0.777 46 G HN 0.182 nan 8.290 nan 0.000 0.539 47 R N 0.334 120.814 120.500 -0.034 0.000 2.096 47 R HA -0.030 4.309 4.340 -0.002 0.000 0.235 47 R C 2.107 178.385 176.300 -0.036 0.000 1.127 47 R CA 1.364 57.441 56.100 -0.038 0.000 0.968 47 R CB -0.222 30.059 30.300 -0.031 0.000 0.861 47 R HN 0.210 nan 8.270 nan 0.000 0.440 48 D N 0.102 120.485 120.400 -0.028 0.000 2.144 48 D HA -0.140 4.499 4.640 -0.002 0.000 0.200 48 D C 1.822 178.105 176.300 -0.029 0.000 0.978 48 D CA 0.930 54.915 54.000 -0.025 0.000 0.833 48 D CB -0.139 40.650 40.800 -0.019 0.000 0.961 48 D HN 0.166 nan 8.370 nan 0.000 0.470 49 R N 0.398 120.879 120.500 -0.031 0.000 2.066 49 R HA -0.051 4.288 4.340 -0.002 0.000 0.232 49 R C 2.346 178.620 176.300 -0.043 0.000 1.131 49 R CA 0.780 56.861 56.100 -0.032 0.000 0.955 49 R CB -0.278 30.004 30.300 -0.030 0.000 0.851 49 R HN 0.155 nan 8.270 nan 0.000 0.432 50 L N 0.228 121.418 121.223 -0.055 0.000 2.017 50 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 50 L C 2.861 179.684 176.870 -0.078 0.000 1.073 50 L CA 1.489 56.282 54.840 -0.079 0.000 0.745 50 L CB -0.606 41.398 42.059 -0.093 0.000 0.894 50 L HN 0.197 nan 8.230 nan 0.000 0.432 51 Q N -0.127 119.638 119.800 -0.059 0.000 2.135 51 Q HA -0.065 4.274 4.340 -0.002 0.000 0.204 51 Q C 1.339 177.316 176.000 -0.040 0.000 0.981 51 Q CA 0.919 56.693 55.803 -0.049 0.000 0.856 51 Q CB -1.165 27.553 28.738 -0.035 0.000 0.902 51 Q HN 0.723 nan 8.270 nan 0.000 0.425 55 I N 2.638 123.073 120.570 -0.225 0.000 2.331 55 I HA 0.331 4.500 4.170 -0.002 0.000 0.292 55 I C -1.936 174.052 176.117 -0.216 0.000 0.998 55 I CA -2.276 58.778 61.300 -0.411 0.000 1.267 55 I CB 1.851 39.588 38.000 -0.437 0.000 1.386 55 I HN -0.097 nan 8.210 nan 0.000 0.476 56 P HA 0.143 nan 4.420 nan 0.000 0.275 56 P C -0.831 176.418 177.300 -0.086 0.000 1.228 56 P CA -0.407 62.644 63.100 -0.081 0.000 0.786 56 P CB 0.743 32.426 31.700 -0.029 0.000 0.927 57 L N 2.496 123.681 121.223 -0.064 0.000 2.326 57 L HA 0.253 4.592 4.340 -0.002 0.000 0.278 57 L C 0.606 177.444 176.870 -0.053 0.000 1.092 57 L CA 0.518 55.318 54.840 -0.067 0.000 0.810 57 L CB 0.658 42.686 42.059 -0.052 0.000 1.153 57 L HN 0.347 nan 8.230 nan 0.000 0.439 58 T N 3.212 117.718 114.554 -0.080 0.000 2.853 58 T HA 0.282 4.631 4.350 -0.002 0.000 0.317 58 T C -0.294 174.390 174.700 -0.026 0.000 1.059 58 T CA -0.604 61.461 62.100 -0.057 0.000 0.954 58 T CB 0.394 69.198 68.868 -0.107 0.000 0.994 58 T HN 0.379 nan 8.240 nan 0.000 0.479 59 D N 1.573 121.997 120.400 0.039 0.000 2.387 59 D HA 0.673 5.312 4.640 -0.002 0.000 0.255 59 D C 1.080 177.469 176.300 0.147 0.000 1.081 59 D CA 0.232 54.278 54.000 0.078 0.000 0.994 59 D CB 1.188 42.016 40.800 0.048 0.000 1.127 59 D HN 0.719 nan 8.370 nan 0.000 0.513 60 G N 0.541 109.427 108.800 0.144 0.000 2.598 60 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.244 60 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.244 60 G C -0.226 174.813 174.900 0.232 0.000 1.302 60 G CA 0.021 45.205 45.100 0.140 0.000 0.903 60 G HN 0.519 nan 8.290 nan 0.000 0.575 61 D N 0.274 120.725 120.400 0.085 0.000 2.500 61 D HA 0.265 4.904 4.640 -0.002 0.000 0.217 61 D C 2.135 178.250 176.300 -0.308 0.000 1.159 61 D CA 1.024 54.938 54.000 -0.144 0.000 0.828 61 D CB -0.084 40.619 40.800 -0.161 0.000 1.039 61 D HN 0.752 nan 8.370 nan 0.000 0.512 62 G N 1.100 109.856 108.800 -0.073 0.000 2.479 62 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.220 62 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.220 62 G C 1.454 176.323 174.900 -0.052 0.000 1.115 62 G CA 0.542 45.604 45.100 -0.063 0.000 0.757 62 G HN 0.376 nan 8.290 nan 0.000 0.560 63 W N 0.777 122.074 121.300 -0.005 0.000 2.374 63 W HA 0.006 4.665 4.660 -0.002 0.000 0.288 63 W C 1.804 178.320 176.519 -0.005 0.000 1.218 63 W CA 0.325 57.667 57.345 -0.005 0.000 1.245 63 W CB -1.014 28.444 29.460 -0.003 0.000 1.126 63 W HN 0.215 nan 8.180 nan 0.000 0.545 64 I N 1.728 121.779 120.570 -0.865 0.000 2.248 64 I HA -0.321 3.848 4.170 -0.002 0.000 0.248 64 I C 1.620 177.571 176.117 -0.276 0.000 1.107 64 I CA 1.949 62.747 61.300 -0.836 0.000 1.373 64 I CB -0.691 36.715 38.000 -0.991 0.000 1.055 64 I HN -0.155 nan 8.210 nan 0.000 0.418 65 D N 0.240 120.522 120.400 -0.196 0.000 2.349 65 D HA -0.068 4.571 4.640 -0.002 0.000 0.224 65 D C 1.702 177.984 176.300 -0.030 0.000 1.029 65 D CA 0.685 54.628 54.000 -0.095 0.000 0.879 65 D CB 0.090 40.841 40.800 -0.082 0.000 0.906 65 D HN 0.443 nan 8.370 nan 0.000 0.528 66 E N -0.311 119.897 120.200 0.013 0.000 2.447 66 E HA 0.256 4.605 4.350 -0.002 0.000 0.204 66 E C 0.414 177.060 176.600 0.077 0.000 0.977 66 E CA -0.154 56.276 56.400 0.050 0.000 0.950 66 E CB 0.771 30.517 29.700 0.076 0.000 0.975 66 E HN 0.027 nan 8.360 nan 0.000 0.496 67 A N 1.637 124.523 122.820 0.109 0.000 2.404 67 A HA 0.052 4.371 4.320 -0.002 0.000 0.273 67 A C 0.276 177.891 177.584 0.051 0.000 1.144 67 A CA -0.220 51.892 52.037 0.126 0.000 0.806 67 A CB 0.261 19.414 19.000 0.255 0.000 1.080 67 A HN -0.000 nan 8.150 nan 0.000 0.509 68 D N 1.163 121.574 120.400 0.017 0.000 2.240 68 D HA 0.082 4.721 4.640 -0.002 0.000 0.206 68 D C 0.138 176.389 176.300 -0.081 0.000 0.963 68 D CA 1.325 55.300 54.000 -0.041 0.000 0.863 68 D CB 0.308 41.072 40.800 -0.061 0.000 0.973 68 D HN 0.281 nan 8.370 nan 0.000 0.501 69 V N 1.039 120.914 119.914 -0.066 0.000 2.760 69 V HA 0.355 4.474 4.120 -0.002 0.000 0.309 69 V C -0.397 175.687 176.094 -0.017 0.000 1.077 69 V CA -0.844 61.402 62.300 -0.090 0.000 0.910 69 V CB 2.975 34.686 31.823 -0.187 0.000 1.008 69 V HN -0.281 nan 8.190 nan 0.000 0.424 70 V N 4.745 124.671 119.914 0.019 0.000 2.409 70 V HA 0.443 4.562 4.120 -0.002 0.000 0.290 70 V C -0.316 175.802 176.094 0.040 0.000 1.017 70 V CA -0.606 61.735 62.300 0.069 0.000 0.841 70 V CB 1.882 33.806 31.823 0.168 0.000 1.003 70 V HN 0.618 nan 8.190 nan 0.000 0.426 71 V N 6.454 126.365 119.914 -0.006 0.000 2.383 71 V HA 0.367 4.486 4.120 -0.002 0.000 0.275 71 V C 0.228 176.330 176.094 0.013 0.000 1.036 71 V CA -0.432 61.861 62.300 -0.011 0.000 0.889 71 V CB 1.581 33.359 31.823 -0.075 0.000 0.985 71 V HN 0.670 nan 8.190 nan 0.000 0.459 72 L N 4.943 126.198 121.223 0.054 0.000 2.422 72 L HA 0.417 4.756 4.340 -0.002 0.000 0.256 72 L C 1.044 177.951 176.870 0.061 0.000 1.202 72 L CA -0.224 54.654 54.840 0.063 0.000 1.119 72 L CB 0.423 42.537 42.059 0.091 0.000 1.383 72 L HN 0.746 nan 8.230 nan 0.000 0.411 73 A N 4.874 127.715 122.820 0.035 0.000 3.135 73 A HA 0.551 4.870 4.320 -0.002 0.000 0.253 73 A C 0.086 177.696 177.584 0.043 0.000 1.638 73 A CA -0.024 52.039 52.037 0.044 0.000 1.295 73 A CB -0.397 18.613 19.000 0.017 0.000 1.106 73 A HN 0.609 nan 8.150 nan 0.000 0.648 74 L N 0.046 121.303 121.223 0.056 0.000 2.333 74 L HA 0.517 4.856 4.340 -0.002 0.000 0.263 74 L C -2.407 174.499 176.870 0.060 0.000 1.014 74 L CA -2.511 52.358 54.840 0.049 0.000 0.820 74 L CB 2.156 44.242 42.059 0.045 0.000 1.352 74 L HN 0.116 nan 8.230 nan 0.000 0.421 75 P HA 0.101 nan 4.420 nan 0.000 0.271 75 P C -0.292 177.041 177.300 0.054 0.000 1.218 75 P CA -0.279 62.854 63.100 0.054 0.000 0.780 75 P CB 0.617 32.342 31.700 0.042 0.000 0.901 76 D N 1.410 121.846 120.400 0.060 0.000 2.190 76 D HA -0.171 4.468 4.640 -0.002 0.000 0.200 76 D C 1.302 177.627 176.300 0.042 0.000 0.992 76 D CA 1.289 55.322 54.000 0.054 0.000 0.854 76 D CB -0.361 40.472 40.800 0.055 0.000 0.936 76 D HN 0.513 nan 8.370 nan 0.000 0.462 77 N N 1.159 119.881 118.700 0.037 0.000 2.521 77 N HA -0.101 4.638 4.740 -0.002 0.000 0.188 77 N C 1.564 177.092 175.510 0.029 0.000 1.146 77 N CA 0.309 53.378 53.050 0.030 0.000 0.893 77 N CB -0.376 38.127 38.487 0.027 0.000 0.975 77 N HN 0.439 nan 8.380 nan 0.000 0.451 78 I N -4.732 115.858 120.570 0.034 0.000 4.338 78 I HA 0.273 4.442 4.170 -0.002 0.000 0.329 78 I C 0.973 177.113 176.117 0.039 0.000 1.378 78 I CA -0.383 60.938 61.300 0.034 0.000 1.170 78 I CB 0.141 38.161 38.000 0.033 0.000 1.206 78 I HN -0.270 nan 8.210 nan 0.000 0.432 79 I N 2.411 123.005 120.570 0.041 0.000 2.264 79 I HA -0.261 3.908 4.170 -0.002 0.000 0.248 79 I C 2.531 178.671 176.117 0.040 0.000 1.111 79 I CA 1.860 63.187 61.300 0.044 0.000 1.382 79 I CB -0.880 37.146 38.000 0.043 0.000 1.060 79 I HN 0.559 nan 8.210 nan 0.000 0.418 80 E N 0.980 121.198 120.200 0.030 0.000 2.051 80 E HA -0.266 4.083 4.350 -0.002 0.000 0.192 80 E C 2.437 179.059 176.600 0.037 0.000 0.991 80 E CA 1.935 58.351 56.400 0.026 0.000 0.799 80 E CB 0.107 29.817 29.700 0.018 0.000 0.748 80 E HN 0.190 nan 8.360 nan 0.000 0.449 81 K N -0.209 120.213 120.400 0.037 0.000 2.057 81 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 81 K C 2.081 178.711 176.600 0.050 0.000 1.050 81 K CA 1.223 57.533 56.287 0.039 0.000 0.935 81 K CB -0.701 31.819 32.500 0.034 0.000 0.715 81 K HN 0.210 nan 8.250 nan 0.000 0.439 82 V N 0.822 120.769 119.914 0.055 0.000 2.358 82 V HA -0.098 4.021 4.120 -0.002 0.000 0.246 82 V C 2.745 178.890 176.094 0.085 0.000 1.047 82 V CA 2.018 64.360 62.300 0.070 0.000 1.035 82 V CB -0.995 30.870 31.823 0.069 0.000 0.658 82 V HN 0.640 nan 8.190 nan 0.000 0.452 83 A N -0.417 122.454 122.820 0.086 0.000 1.930 83 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 83 A C 2.147 179.793 177.584 0.103 0.000 1.175 83 A CA 1.629 53.733 52.037 0.112 0.000 0.627 83 A CB -0.431 18.636 19.000 0.111 0.000 0.815 83 A HN 0.608 nan 8.150 nan 0.000 0.443 84 E N -0.491 119.756 120.200 0.078 0.000 2.153 84 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 84 E C 1.565 178.201 176.600 0.059 0.000 0.988 84 E CA 1.016 57.456 56.400 0.066 0.000 0.811 84 E CB -0.057 29.673 29.700 0.049 0.000 0.746 84 E HN 0.649 nan 8.360 nan 0.000 0.466 85 D N 0.516 120.954 120.400 0.063 0.000 2.120 85 D HA -0.107 4.532 4.640 -0.002 0.000 0.202 85 D C 1.810 178.147 176.300 0.060 0.000 0.972 85 D CA 0.664 54.699 54.000 0.058 0.000 0.837 85 D CB 0.136 40.974 40.800 0.065 0.000 0.989 85 D HN 0.100 nan 8.370 nan 0.000 0.469 86 I N -0.018 120.603 120.570 0.084 0.000 2.494 86 I HA -0.073 4.096 4.170 -0.002 0.000 0.250 86 I C 2.290 178.448 176.117 0.068 0.000 1.112 86 I CA 0.474 61.828 61.300 0.089 0.000 1.438 86 I CB -0.202 37.892 38.000 0.156 0.000 1.111 86 I HN -0.160 nan 8.210 nan 0.000 0.431 87 V N 2.466 122.435 119.914 0.090 0.000 2.324 87 V HA -0.205 3.914 4.120 -0.002 0.000 0.250 87 V C -0.476 175.636 176.094 0.031 0.000 1.060 87 V CA 2.323 64.670 62.300 0.078 0.000 1.042 87 V CB -2.041 29.866 31.823 0.140 0.000 0.650 87 V HN 0.341 nan 8.190 nan 0.000 0.450 88 P HA -0.039 nan 4.420 nan 0.000 0.233 88 P C 1.362 178.653 177.300 -0.016 0.000 1.167 88 P CA 1.013 64.118 63.100 0.007 0.000 0.770 88 P CB -0.065 31.643 31.700 0.013 0.000 0.837 89 R N -0.775 119.709 120.500 -0.026 0.000 2.265 89 R HA 0.115 4.454 4.340 -0.002 0.000 0.194 89 R C 0.862 177.107 176.300 -0.092 0.000 0.931 89 R CA 0.139 56.200 56.100 -0.066 0.000 1.032 89 R CB -0.260 29.986 30.300 -0.090 0.000 0.980 89 R HN 0.147 nan 8.270 nan 0.000 0.497 90 V N 0.106 119.981 119.914 -0.065 0.000 3.003 90 V HA 0.253 4.372 4.120 -0.002 0.000 0.305 90 V C 0.309 176.371 176.094 -0.054 0.000 1.078 90 V CA -1.069 61.190 62.300 -0.068 0.000 1.083 90 V CB 0.849 32.656 31.823 -0.027 0.000 1.039 90 V HN 0.066 nan 8.190 nan 0.000 0.481 91 R N 2.475 122.945 120.500 -0.050 0.000 2.641 91 R HA 0.334 4.673 4.340 -0.002 0.000 0.269 91 R C -2.365 173.923 176.300 -0.020 0.000 1.074 91 R CA -1.321 54.758 56.100 -0.035 0.000 1.133 91 R CB -0.108 30.175 30.300 -0.028 0.000 1.029 91 R HN 0.571 nan 8.270 nan 0.000 0.488 92 P HA -0.075 nan 4.420 nan 0.000 0.266 92 P C 0.510 177.820 177.300 0.016 0.000 1.193 92 P CA 1.067 64.163 63.100 -0.006 0.000 0.770 92 P CB 0.551 32.249 31.700 -0.004 0.000 0.836 93 G N 1.058 109.880 108.800 0.036 0.000 2.199 93 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.254 93 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.254 93 G C 0.360 175.322 174.900 0.103 0.000 0.982 93 G CA 0.197 45.367 45.100 0.116 0.000 0.632 93 G HN 0.615 nan 8.290 nan 0.000 0.529 94 T N 1.138 115.705 114.554 0.022 0.000 2.930 94 T HA 0.455 4.804 4.350 -0.002 0.000 0.306 94 T C 0.796 175.481 174.700 -0.024 0.000 1.045 94 T CA 0.345 62.435 62.100 -0.016 0.000 1.134 94 T CB 1.202 70.063 68.868 -0.010 0.000 0.961 94 T HN 0.311 nan 8.240 nan 0.000 0.545 95 I N 3.202 123.728 120.570 -0.073 0.000 2.297 95 I HA 0.217 4.386 4.170 -0.002 0.000 0.291 95 I C -0.174 175.949 176.117 0.010 0.000 1.033 95 I CA -0.611 60.659 61.300 -0.050 0.000 1.253 95 I CB 1.051 38.947 38.000 -0.175 0.000 1.396 95 I HN 0.275 nan 8.210 nan 0.000 0.476 96 V N 8.031 127.992 119.914 0.078 0.000 2.368 96 V HA 0.257 4.376 4.120 -0.002 0.000 0.266 96 V C 0.049 176.292 176.094 0.249 0.000 1.045 96 V CA -0.398 62.001 62.300 0.166 0.000 0.899 96 V CB 1.364 33.324 31.823 0.229 0.000 1.006 96 V HN 0.505 nan 8.190 nan 0.000 0.470 97 L N 6.647 127.974 121.223 0.174 0.000 2.280 97 L HA 0.555 4.894 4.340 -0.002 0.000 0.287 97 L C -0.754 176.222 176.870 0.177 0.000 1.023 97 L CA -0.450 54.507 54.840 0.194 0.000 0.819 97 L CB 0.994 43.098 42.059 0.075 0.000 1.212 97 L HN 0.442 nan 8.230 nan 0.000 0.420 98 I N 5.973 126.669 120.570 0.211 0.000 2.392 98 I HA 0.173 4.342 4.170 -0.002 0.000 0.295 98 I C 0.661 176.910 176.117 0.221 0.000 0.985 98 I CA -0.354 61.050 61.300 0.173 0.000 1.221 98 I CB 1.801 39.872 38.000 0.119 0.000 1.366 98 I HN 0.681 nan 8.210 nan 0.000 0.467 99 L N 3.587 124.952 121.223 0.237 0.000 2.653 99 L HA 0.306 4.645 4.340 -0.002 0.000 0.231 99 L C 0.066 177.173 176.870 0.396 0.000 1.153 99 L CA 0.318 55.371 54.840 0.356 0.000 0.933 99 L CB -0.100 42.167 42.059 0.347 0.000 1.175 99 L HN 0.608 nan 8.230 nan 0.000 0.473 100 D N -0.745 119.821 120.400 0.276 0.000 2.836 100 D HA 0.213 4.852 4.640 -0.002 0.000 0.215 100 D C 0.019 176.369 176.300 0.083 0.000 1.255 100 D CA -0.115 54.005 54.000 0.200 0.000 0.822 100 D CB 2.257 43.161 40.800 0.173 0.000 1.656 100 D HN -0.088 nan 8.370 nan 0.000 0.511 101 A N 2.399 125.222 122.820 0.005 0.000 2.209 101 A HA 0.244 4.563 4.320 -0.002 0.000 0.212 101 A C 1.896 179.504 177.584 0.040 0.000 1.158 101 A CA 1.593 53.632 52.037 0.003 0.000 0.742 101 A CB -0.204 18.759 19.000 -0.061 0.000 0.790 101 A HN 0.595 nan 8.150 nan 0.000 0.472 102 A N 0.503 123.342 122.820 0.032 0.000 1.841 102 A HA 0.053 4.372 4.320 -0.002 0.000 0.216 102 A C 2.535 180.156 177.584 0.062 0.000 1.199 102 A CA 2.295 54.366 52.037 0.057 0.000 0.621 102 A CB -1.227 17.797 19.000 0.040 0.000 0.835 102 A HN 1.080 nan 8.150 nan 0.000 0.445 103 A N -0.138 122.704 122.820 0.036 0.000 1.877 103 A HA -0.015 4.304 4.320 -0.002 0.000 0.216 103 A C 0.339 177.915 177.584 -0.012 0.000 1.186 103 A CA 1.884 53.926 52.037 0.010 0.000 0.620 103 A CB -1.752 17.248 19.000 0.001 0.000 0.822 103 A HN 0.445 nan 8.150 nan 0.000 0.443 104 P HA -0.194 nan 4.420 nan 0.000 0.214 104 P C 1.372 178.695 177.300 0.039 0.000 1.163 104 P CA 1.366 64.443 63.100 -0.038 0.000 0.889 104 P CB -0.161 31.527 31.700 -0.020 0.000 0.790 105 Y N 0.055 120.328 120.300 -0.045 0.000 2.373 105 Y HA 0.047 4.596 4.550 -0.001 0.000 0.293 105 Y C 2.238 178.124 175.900 -0.024 0.000 1.129 105 Y CA 0.743 58.825 58.100 -0.030 0.000 1.226 105 Y CB -0.952 37.492 38.460 -0.026 0.000 1.000 105 Y HN -0.153 nan 8.280 nan 0.000 0.549 106 A N -0.435 122.369 122.820 -0.028 0.000 2.121 106 A HA 0.189 4.508 4.320 -0.002 0.000 0.218 106 A C 1.961 179.481 177.584 -0.107 0.000 1.154 106 A CA 1.174 53.163 52.037 -0.080 0.000 0.679 106 A CB -1.256 17.732 19.000 -0.020 0.000 0.795 106 A HN 0.858 nan 8.150 nan 0.000 0.458 107 G N -1.236 107.507 108.800 -0.095 0.000 2.142 107 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.225 107 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.225 107 G C 0.338 175.207 174.900 -0.052 0.000 1.015 107 G CA 0.662 45.713 45.100 -0.082 0.000 0.716 107 G HN 1.699 nan 8.290 nan 0.000 0.508 111 E N 1.616 121.893 120.200 0.130 0.000 2.180 111 E HA 0.448 4.797 4.350 -0.002 0.000 0.283 111 E C -0.108 176.550 176.600 0.097 0.000 1.061 111 E CA -0.257 56.218 56.400 0.126 0.000 0.861 111 E CB 1.107 30.854 29.700 0.079 0.000 1.056 111 E HN 0.211 nan 8.360 nan 0.000 0.407 112 R N 2.584 123.139 120.500 0.091 0.000 2.659 112 R HA 0.250 4.589 4.340 -0.002 0.000 0.290 112 R C -0.184 176.105 176.300 -0.018 0.000 1.253 112 R CA -0.084 56.029 56.100 0.020 0.000 1.010 112 R CB 0.692 30.989 30.300 -0.005 0.000 1.236 112 R HN 0.605 nan 8.270 nan 0.000 0.413 113 A N 2.781 125.600 122.820 -0.002 0.000 1.968 113 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 113 A C 1.083 178.653 177.584 -0.024 0.000 1.169 113 A CA 1.533 53.568 52.037 -0.003 0.000 0.638 113 A CB -0.072 18.933 19.000 0.009 0.000 0.812 113 A HN 0.831 nan 8.150 nan 0.000 0.446 114 D N -0.235 120.146 120.400 -0.031 0.000 2.336 114 D HA 0.225 4.864 4.640 -0.002 0.000 0.228 114 D C 0.248 176.525 176.300 -0.039 0.000 1.120 114 D CA -0.170 53.813 54.000 -0.028 0.000 0.839 114 D CB -0.465 40.325 40.800 -0.018 0.000 0.932 114 D HN 0.473 nan 8.370 nan 0.000 0.509 115 I N -3.480 117.041 120.570 -0.082 0.000 3.206 115 I HA 0.593 4.762 4.170 -0.002 0.000 0.313 115 I C -0.497 175.545 176.117 -0.125 0.000 1.103 115 I CA -0.906 60.330 61.300 -0.106 0.000 0.985 115 I CB 1.919 39.818 38.000 -0.169 0.000 1.240 115 I HN -0.338 nan 8.210 nan 0.000 0.464 116 T N 2.021 116.538 114.554 -0.061 0.000 2.824 116 T HA 0.557 4.906 4.350 -0.002 0.000 0.280 116 T C -1.347 173.350 174.700 -0.005 0.000 0.995 116 T CA 0.042 62.172 62.100 0.049 0.000 1.009 116 T CB 0.436 69.477 68.868 0.289 0.000 0.955 116 T HN 0.352 nan 8.240 nan 0.000 0.452 117 Y N 2.184 122.587 120.300 0.171 0.000 2.335 117 Y HA 0.625 5.174 4.550 -0.002 0.000 0.338 117 Y C -0.560 175.474 175.900 0.224 0.000 0.977 117 Y CA -1.652 56.548 58.100 0.167 0.000 1.114 117 Y CB 1.138 39.668 38.460 0.118 0.000 1.182 117 Y HN 0.605 nan 8.280 nan 0.000 0.463 118 F N 4.719 124.816 119.950 0.246 0.000 2.529 118 F HA 0.729 5.255 4.527 -0.001 0.000 0.320 118 F C -1.221 174.668 175.800 0.147 0.000 1.118 118 F CA -1.194 56.904 58.000 0.163 0.000 0.915 118 F CB 0.935 39.985 39.000 0.083 0.000 1.161 118 F HN 0.296 nan 8.300 nan 0.000 0.445 119 I N 4.999 125.437 120.570 -0.220 0.000 2.433 119 I HA 0.671 4.840 4.170 -0.002 0.000 0.292 119 I C 0.108 176.189 176.117 -0.059 0.000 1.001 119 I CA -0.764 60.515 61.300 -0.036 0.000 1.119 119 I CB 1.722 39.709 38.000 -0.022 0.000 1.289 119 I HN 0.728 nan 8.210 nan 0.000 0.438 120 G N 3.042 112.002 108.800 0.266 0.000 2.563 120 G HA2 0.676 4.635 3.960 -0.002 0.000 0.302 120 G HA3 0.676 4.635 3.960 -0.002 0.000 0.302 120 G C -2.036 173.183 174.900 0.532 0.000 1.301 120 G CA -0.394 44.979 45.100 0.455 0.000 0.965 120 G HN 0.648 nan 8.290 nan 0.000 0.480 121 H N 0.915 120.096 119.070 0.185 0.000 3.029 121 H HA 0.538 5.094 4.556 -0.001 0.000 0.358 121 H C -2.621 172.404 175.328 -0.505 0.000 1.129 121 H CA -0.971 54.950 56.048 -0.211 0.000 1.230 121 H CB 3.462 33.160 29.762 -0.107 0.000 1.827 121 H HN 0.395 nan 8.280 nan 0.000 0.530 122 P HA 0.076 nan 4.420 nan 0.000 0.277 122 P C 0.212 177.131 177.300 -0.635 0.000 1.240 122 P CA -0.248 62.276 63.100 -0.960 0.000 0.798 122 P CB 1.329 32.251 31.700 -1.298 0.000 0.979 123 C N -0.486 118.587 119.300 -0.377 0.000 2.495 123 C HA 0.059 4.518 4.460 -0.002 0.000 0.275 123 C C 0.634 175.460 174.990 -0.273 0.000 1.392 123 C CA 0.625 59.510 59.018 -0.222 0.000 1.766 123 C CB -1.712 26.006 27.740 -0.037 0.000 1.933 123 C HN 0.618 nan 8.230 nan 0.000 0.519 124 H N -2.223 116.779 119.070 -0.114 0.000 4.888 124 H HA -0.088 4.467 4.556 -0.002 0.000 0.276 124 H C -2.866 172.425 175.328 -0.063 0.000 0.563 124 H CA -0.165 55.816 56.048 -0.111 0.000 0.732 124 H CB -1.672 28.011 29.762 -0.131 0.000 0.931 124 H HN 0.103 nan 8.280 nan 0.000 0.315 125 P HA 0.069 nan 4.420 nan 0.000 0.267 125 P C -2.078 175.235 177.300 0.020 0.000 1.200 125 P CA -0.634 62.487 63.100 0.035 0.000 0.772 125 P CB 0.193 31.898 31.700 0.007 0.000 0.855 126 P HA 0.152 nan 4.420 nan 0.000 0.274 126 P C -0.207 177.029 177.300 -0.108 0.000 1.246 126 P CA -0.152 62.941 63.100 -0.012 0.000 0.795 126 P CB 0.664 32.402 31.700 0.063 0.000 1.006 127 L N 0.508 121.576 121.223 -0.258 0.000 2.472 127 L HA 0.169 4.508 4.340 -0.002 0.000 0.260 127 L C 0.573 177.127 176.870 -0.526 0.000 1.209 127 L CA -0.237 54.236 54.840 -0.611 0.000 0.817 127 L CB -0.694 40.664 42.059 -1.168 0.000 1.106 127 L HN 0.351 nan 8.230 nan 0.000 0.479 128 F N -0.569 119.251 119.950 -0.217 0.000 3.080 128 F HA -0.266 4.259 4.527 -0.002 0.000 0.292 128 F C 0.504 176.264 175.800 -0.065 0.000 0.891 128 F CA 0.254 58.119 58.000 -0.225 0.000 1.086 128 F CB -2.646 35.972 39.000 -0.638 0.000 1.095 128 F HN 0.722 nan 8.300 nan 0.000 0.633 129 N N 0.432 119.169 118.700 0.062 0.000 2.413 129 N HA 0.496 5.235 4.740 -0.002 0.000 0.266 129 N C 0.566 176.118 175.510 0.069 0.000 1.238 129 N CA -0.094 53.001 53.050 0.075 0.000 0.972 129 N CB 0.573 39.075 38.487 0.025 0.000 1.210 129 N HN 0.143 nan 8.380 nan 0.000 0.547 130 D N -2.238 118.199 120.400 0.062 0.000 2.368 130 D HA 0.025 4.664 4.640 -0.002 0.000 0.218 130 D C -0.592 175.725 176.300 0.027 0.000 1.112 130 D CA -0.163 53.867 54.000 0.049 0.000 0.834 130 D CB -0.318 40.514 40.800 0.053 0.000 0.953 130 D HN 0.444 nan 8.370 nan 0.000 0.505 131 E N 0.351 120.560 120.200 0.014 0.000 2.392 131 E HA 0.097 4.446 4.350 -0.002 0.000 0.264 131 E C 1.006 177.604 176.600 -0.004 0.000 1.024 131 E CA 0.453 56.852 56.400 -0.001 0.000 0.903 131 E CB 1.378 31.066 29.700 -0.020 0.000 0.963 131 E HN 0.380 nan 8.360 nan 0.000 0.432 132 T N -2.194 112.357 114.554 -0.005 0.000 2.964 132 T HA -0.044 4.305 4.350 -0.002 0.000 0.249 132 T C 0.477 175.170 174.700 -0.011 0.000 1.000 132 T CA -0.275 61.822 62.100 -0.005 0.000 0.992 132 T CB 0.162 69.031 68.868 0.002 0.000 1.087 132 T HN 0.284 nan 8.240 nan 0.000 0.489 133 D N 4.018 124.409 120.400 -0.014 0.000 2.450 133 D HA 0.155 4.794 4.640 -0.002 0.000 0.247 133 D C -1.330 174.953 176.300 -0.029 0.000 1.162 133 D CA -2.147 51.842 54.000 -0.018 0.000 0.879 133 D CB 1.468 42.259 40.800 -0.016 0.000 1.163 133 D HN 0.027 nan 8.370 nan 0.000 0.472 134 P HA -0.114 nan 4.420 nan 0.000 0.218 134 P C 0.874 178.141 177.300 -0.055 0.000 1.148 134 P CA 1.264 64.343 63.100 -0.036 0.000 0.822 134 P CB 0.032 31.717 31.700 -0.024 0.000 0.784 135 A N -0.047 122.744 122.820 -0.048 0.000 2.014 135 A HA 0.092 4.411 4.320 -0.002 0.000 0.218 135 A C 2.329 179.863 177.584 -0.083 0.000 1.163 135 A CA 1.570 53.572 52.037 -0.057 0.000 0.652 135 A CB -1.228 17.751 19.000 -0.036 0.000 0.808 135 A HN 0.213 nan 8.150 nan 0.000 0.449 136 A N 0.036 122.813 122.820 -0.072 0.000 1.930 136 A HA -0.056 4.263 4.320 -0.002 0.000 0.215 136 A C 2.183 179.687 177.584 -0.133 0.000 1.176 136 A CA 1.111 53.100 52.037 -0.080 0.000 0.632 136 A CB -0.372 18.601 19.000 -0.045 0.000 0.819 136 A HN 0.502 nan 8.150 nan 0.000 0.445 137 R N -0.263 120.163 120.500 -0.124 0.000 2.148 137 R HA -0.074 4.265 4.340 -0.002 0.000 0.227 137 R C 1.423 177.548 176.300 -0.292 0.000 1.103 137 R CA 1.623 57.635 56.100 -0.147 0.000 0.983 137 R CB -0.393 29.858 30.300 -0.082 0.000 0.874 137 R HN 0.671 nan 8.270 nan 0.000 0.451 138 T N -2.394 111.952 114.554 -0.346 0.000 3.176 138 T HA 0.045 4.394 4.350 -0.002 0.000 0.263 138 T C -0.090 174.156 174.700 -0.757 0.000 1.021 138 T CA -0.461 61.273 62.100 -0.611 0.000 0.905 138 T CB 0.208 68.935 68.868 -0.234 0.000 1.057 138 T HN -0.130 nan 8.240 nan 0.000 0.558 139 D N 1.055 121.133 120.400 -0.537 0.000 2.441 139 D HA 0.181 4.820 4.640 -0.002 0.000 0.221 139 D C -0.111 175.986 176.300 -0.338 0.000 1.156 139 D CA -0.872 52.937 54.000 -0.318 0.000 0.896 139 D CB 0.084 40.804 40.800 -0.132 0.000 1.028 139 D HN 0.318 nan 8.370 nan 0.000 0.509 140 Y N 1.442 121.732 120.300 -0.017 0.000 2.482 140 Y HA 0.116 4.666 4.550 -0.001 0.000 0.270 140 Y C 1.856 177.562 175.900 -0.323 0.000 1.152 140 Y CA 0.246 58.244 58.100 -0.169 0.000 1.292 140 Y CB 0.167 38.488 38.460 -0.233 0.000 1.070 140 Y HN 0.586 nan 8.280 nan 0.000 0.528 141 H N -1.270 117.809 119.070 0.015 0.000 2.506 141 H HA 0.467 5.021 4.556 -0.002 0.000 0.289 141 H C 1.118 176.533 175.328 0.145 0.000 1.009 141 H CA 1.099 57.159 56.048 0.020 0.000 1.303 141 H CB 1.023 30.782 29.762 -0.005 0.000 1.453 141 H HN 0.244 nan 8.280 nan 0.000 0.526 142 G N -1.518 107.386 108.800 0.172 0.000 2.428 142 G HA2 0.224 4.183 3.960 -0.002 0.000 0.681 142 G HA3 0.224 4.183 3.960 -0.002 0.000 0.681 142 G C 0.459 175.428 174.900 0.115 0.000 1.340 142 G CA -0.143 45.022 45.100 0.109 0.000 0.915 142 G HN 0.594 nan 8.290 nan 0.000 0.645 143 G N -1.441 107.425 108.800 0.110 0.000 2.238 143 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.217 143 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.217 143 G C 1.110 176.049 174.900 0.064 0.000 0.996 143 G CA 0.781 45.947 45.100 0.111 0.000 0.632 143 G HN 1.492 nan 8.290 nan 0.000 0.503 144 I N 0.473 121.067 120.570 0.040 0.000 3.650 144 I HA 0.529 4.698 4.170 -0.002 0.000 0.261 144 I C 1.623 177.744 176.117 0.007 0.000 1.154 144 I CA 0.408 61.716 61.300 0.014 0.000 1.418 144 I CB -0.003 37.993 38.000 -0.007 0.000 1.539 144 I HN 0.298 nan 8.210 nan 0.000 0.449 145 A N 1.935 124.752 122.820 -0.004 0.000 2.371 145 A HA 0.330 4.649 4.320 -0.002 0.000 0.257 145 A C -0.113 177.482 177.584 0.018 0.000 1.089 145 A CA -0.211 51.822 52.037 -0.007 0.000 0.794 145 A CB 0.092 19.070 19.000 -0.037 0.000 1.029 145 A HN 0.173 nan 8.150 nan 0.000 0.488 146 K N 0.886 121.299 120.400 0.022 0.000 2.355 146 K HA 0.283 4.602 4.320 -0.002 0.000 0.270 146 K C 0.132 176.755 176.600 0.039 0.000 1.003 146 K CA 0.318 56.626 56.287 0.036 0.000 0.957 146 K CB 0.330 32.852 32.500 0.037 0.000 0.939 146 K HN 0.864 nan 8.250 nan 0.000 0.482 147 Q N 0.071 119.898 119.800 0.046 0.000 2.534 147 Q HA 0.648 4.987 4.340 -0.002 0.000 0.290 147 Q C -1.741 174.288 176.000 0.049 0.000 0.991 147 Q CA -1.184 54.643 55.803 0.040 0.000 0.783 147 Q CB 1.556 30.300 28.738 0.011 0.000 1.470 147 Q HN 0.548 nan 8.270 nan 0.000 0.406 148 A N 1.531 124.385 122.820 0.057 0.000 2.264 148 A HA 0.855 5.174 4.320 -0.002 0.000 0.304 148 A C -0.143 177.478 177.584 0.062 0.000 1.100 148 A CA -0.694 51.389 52.037 0.078 0.000 0.839 148 A CB 0.442 19.544 19.000 0.168 0.000 1.121 148 A HN 0.798 nan 8.150 nan 0.000 0.496 149 I N -2.360 118.273 120.570 0.105 0.000 3.174 149 I HA 0.839 5.008 4.170 -0.002 0.000 0.313 149 I C -1.308 174.930 176.117 0.203 0.000 1.155 149 I CA -1.137 60.228 61.300 0.110 0.000 0.977 149 I CB 2.151 40.273 38.000 0.204 0.000 1.248 149 I HN 0.318 nan 8.210 nan 0.000 0.453 150 V N 1.958 121.984 119.914 0.187 0.000 2.656 150 V HA 0.602 4.721 4.120 -0.002 0.000 0.307 150 V C -0.566 175.654 176.094 0.210 0.000 1.051 150 V CA -0.314 62.113 62.300 0.211 0.000 0.893 150 V CB 1.567 33.475 31.823 0.142 0.000 0.999 150 V HN 0.986 nan 8.190 nan 0.000 0.426 151 C N 2.829 122.252 119.300 0.205 0.000 2.797 151 C HA 0.970 5.429 4.460 -0.002 0.000 0.306 151 C C 0.102 175.113 174.990 0.036 0.000 1.207 151 C CA -0.770 58.309 59.018 0.101 0.000 1.507 151 C CB 1.424 29.305 27.740 0.235 0.000 2.028 151 C HN 1.097 nan 8.230 nan 0.000 0.475 152 A N 1.738 124.407 122.820 -0.253 0.000 2.422 152 A HA 0.778 5.097 4.320 -0.002 0.000 0.302 152 A C -1.055 176.334 177.584 -0.325 0.000 1.041 152 A CA -0.307 51.634 52.037 -0.161 0.000 0.708 152 A CB 0.967 19.913 19.000 -0.090 0.000 1.257 152 A HN 0.866 nan 8.150 nan 0.000 0.414 156 G N 0.836 109.691 108.800 0.091 0.000 2.408 156 G HA2 0.134 4.093 3.960 -0.002 0.000 0.682 156 G HA3 0.134 4.093 3.960 -0.002 0.000 0.682 156 G C -2.987 171.913 174.900 0.001 0.000 1.303 156 G CA -0.472 44.656 45.100 0.048 0.000 0.966 156 G HN 0.663 nan 8.290 nan 0.000 0.560 157 P HA 0.291 nan 4.420 nan 0.000 0.268 157 P C 0.713 177.980 177.300 -0.054 0.000 1.205 157 P CA -0.031 62.970 63.100 -0.165 0.000 0.771 157 P CB 1.288 32.756 31.700 -0.386 0.000 0.858 158 E N 2.472 122.679 120.200 0.010 0.000 2.130 158 E HA -0.261 4.088 4.350 -0.002 0.000 0.196 158 E C 1.267 177.952 176.600 0.142 0.000 0.998 158 E CA 1.870 58.322 56.400 0.087 0.000 0.806 158 E CB -0.464 29.269 29.700 0.055 0.000 0.738 158 E HN 0.456 nan 8.360 nan 0.000 0.459 159 E N -0.877 119.372 120.200 0.082 0.000 2.267 159 E HA -0.159 4.190 4.350 -0.002 0.000 0.197 159 E C 1.639 178.392 176.600 0.255 0.000 0.998 159 E CA 1.248 57.730 56.400 0.136 0.000 0.830 159 E CB -0.249 29.506 29.700 0.092 0.000 0.751 159 E HN 0.589 nan 8.360 nan 0.000 0.491 160 H N -1.838 117.290 119.070 0.098 0.000 2.547 160 H HA -0.043 4.512 4.556 -0.002 0.000 0.272 160 H C 1.281 176.654 175.328 0.076 0.000 0.989 160 H CA 0.294 56.377 56.048 0.059 0.000 1.214 160 H CB 0.179 29.982 29.762 0.067 0.000 1.389 160 H HN 0.229 nan 8.280 nan 0.000 0.577 161 Y N 1.643 122.092 120.300 0.249 0.000 2.145 161 Y HA -0.236 4.312 4.550 -0.002 0.000 0.286 161 Y C 2.562 178.560 175.900 0.163 0.000 1.145 161 Y CA 1.313 59.605 58.100 0.320 0.000 1.148 161 Y CB -0.351 38.271 38.460 0.270 0.000 0.981 161 Y HN 0.123 nan 8.280 nan 0.000 0.507 162 A N 0.351 123.248 122.820 0.128 0.000 1.940 162 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 162 A C 2.260 179.747 177.584 -0.161 0.000 1.176 162 A CA 2.034 54.083 52.037 0.019 0.000 0.631 162 A CB -1.113 17.950 19.000 0.104 0.000 0.814 162 A HN 0.603 nan 8.150 nan 0.000 0.446 163 I N -0.608 119.850 120.570 -0.187 0.000 2.193 163 I HA -0.141 4.028 4.170 -0.002 0.000 0.240 163 I C 2.749 178.560 176.117 -0.509 0.000 1.084 163 I CA 1.099 62.236 61.300 -0.272 0.000 1.365 163 I CB -0.701 37.146 38.000 -0.255 0.000 1.064 163 I HN 0.372 nan 8.210 nan 0.000 0.410 164 G N 0.526 108.821 108.800 -0.843 0.000 2.442 164 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.219 164 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.219 164 G C 1.856 176.045 174.900 -1.186 0.000 1.141 164 G CA 0.871 45.025 45.100 -1.576 0.000 0.763 164 G HN 0.487 nan 8.290 nan 0.000 0.554 165 A N 0.928 123.262 122.820 -0.809 0.000 1.902 165 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 165 A C 2.041 179.505 177.584 -0.200 0.000 1.181 165 A CA 2.193 54.044 52.037 -0.309 0.000 0.623 165 A CB -0.606 18.215 19.000 -0.300 0.000 0.818 165 A HN 0.408 nan 8.150 nan 0.000 0.443 166 D N -0.467 119.800 120.400 -0.221 0.000 2.117 166 D HA -0.153 4.486 4.640 -0.002 0.000 0.197 166 D C 1.735 177.943 176.300 -0.153 0.000 0.987 166 D CA 1.411 55.340 54.000 -0.118 0.000 0.829 166 D CB -0.072 40.691 40.800 -0.062 0.000 0.961 166 D HN 0.289 nan 8.370 nan 0.000 0.460 167 I N 0.557 120.946 120.570 -0.302 0.000 2.179 167 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 167 I C 2.513 178.421 176.117 -0.347 0.000 1.088 167 I CA 0.666 61.748 61.300 -0.364 0.000 1.357 167 I CB -1.451 36.274 38.000 -0.459 0.000 1.051 167 I HN 0.300 nan 8.210 nan 0.000 0.409 168 C N 0.627 119.724 119.300 -0.339 0.000 2.425 168 C HA -0.133 4.326 4.460 -0.002 0.000 0.277 168 C C 2.665 177.548 174.990 -0.180 0.000 1.280 168 C CA 0.514 59.293 59.018 -0.398 0.000 1.744 168 C CB -1.034 26.657 27.740 -0.082 0.000 1.989 168 C HN 0.509 nan 8.230 nan 0.000 0.491 169 E N -0.070 120.098 120.200 -0.054 0.000 2.204 169 E HA -0.090 4.259 4.350 -0.002 0.000 0.194 169 E C 0.982 177.582 176.600 0.000 0.000 0.989 169 E CA 0.752 57.170 56.400 0.030 0.000 0.824 169 E CB -0.010 29.706 29.700 0.026 0.000 0.756 169 E HN 0.621 nan 8.360 nan 0.000 0.477 173 S N 2.736 118.538 115.700 0.170 0.000 2.563 173 S HA 0.373 4.842 4.470 -0.002 0.000 0.284 173 S C -1.818 172.839 174.600 0.095 0.000 1.331 173 S CA -0.409 57.854 58.200 0.106 0.000 1.047 173 S CB 1.190 64.424 63.200 0.056 0.000 0.859 173 S HN -0.045 nan 8.310 nan 0.000 0.514 174 P HA 0.366 nan 4.420 nan 0.000 0.292 174 P C -1.054 176.289 177.300 0.071 0.000 1.287 174 P CA -0.596 62.540 63.100 0.060 0.000 0.800 174 P CB 1.138 32.862 31.700 0.040 0.000 0.945 175 V N 3.599 123.557 119.914 0.073 0.000 2.459 175 V HA 0.223 4.342 4.120 -0.002 0.000 0.295 175 V C 1.735 177.859 176.094 0.049 0.000 1.029 175 V CA -0.079 62.266 62.300 0.076 0.000 0.874 175 V CB 1.281 33.167 31.823 0.105 0.000 0.985 175 V HN 0.682 nan 8.190 nan 0.000 0.438 176 T N 2.278 116.857 114.554 0.042 0.000 2.901 176 T HA 0.228 4.577 4.350 -0.002 0.000 0.252 176 T C 0.758 175.460 174.700 0.004 0.000 1.035 176 T CA 0.264 62.382 62.100 0.029 0.000 1.142 176 T CB 0.217 69.108 68.868 0.039 0.000 0.869 176 T HN 0.508 nan 8.240 nan 0.000 0.442 177 R N 0.653 121.139 120.500 -0.025 0.000 2.621 177 R HA 0.589 4.928 4.340 -0.002 0.000 0.284 177 R C -1.477 174.718 176.300 -0.175 0.000 0.998 177 R CA -0.530 55.489 56.100 -0.135 0.000 0.895 177 R CB 2.235 32.390 30.300 -0.242 0.000 1.195 177 R HN 0.087 nan 8.270 nan 0.000 0.450 178 T N 2.792 117.245 114.554 -0.167 0.000 2.809 178 T HA 0.284 4.633 4.350 -0.002 0.000 0.296 178 T C -0.706 173.950 174.700 -0.074 0.000 1.015 178 T CA -0.710 61.365 62.100 -0.043 0.000 0.954 178 T CB 0.395 69.324 68.868 0.101 0.000 0.950 178 T HN 0.340 nan 8.240 nan 0.000 0.450 179 H N 2.795 121.953 119.070 0.147 0.000 2.652 179 H HA 0.289 4.844 4.556 -0.001 0.000 0.298 179 H C 0.380 175.793 175.328 0.142 0.000 1.076 179 H CA -0.393 55.725 56.048 0.117 0.000 1.360 179 H CB 1.040 30.849 29.762 0.079 0.000 1.421 179 H HN 0.392 nan 8.280 nan 0.000 0.464 180 R N 3.208 123.835 120.500 0.212 0.000 2.265 180 R HA 0.358 4.697 4.340 -0.002 0.000 0.314 180 R C -0.422 175.908 176.300 0.050 0.000 1.053 180 R CA -0.458 55.707 56.100 0.108 0.000 0.931 180 R CB 0.295 30.488 30.300 -0.179 0.000 1.024 180 R HN 0.481 nan 8.270 nan 0.000 0.457 181 V N 0.147 120.088 119.914 0.044 0.000 3.158 181 V HA 0.623 4.742 4.120 -0.002 0.000 0.311 181 V C 0.052 176.138 176.094 -0.012 0.000 1.181 181 V CA -0.828 61.476 62.300 0.007 0.000 1.054 181 V CB 1.581 33.408 31.823 0.007 0.000 1.085 181 V HN 0.867 nan 8.190 nan 0.000 0.446 182 T N -2.359 112.184 114.554 -0.019 0.000 2.816 182 T HA 0.292 4.641 4.350 -0.002 0.000 0.282 182 T C 1.105 175.790 174.700 -0.025 0.000 0.993 182 T CA 0.594 62.685 62.100 -0.014 0.000 0.994 182 T CB 0.879 69.743 68.868 -0.006 0.000 1.025 182 T HN 0.869 nan 8.240 nan 0.000 0.529 183 T N 0.315 114.867 114.554 -0.004 0.000 2.684 183 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 183 T C 1.728 176.385 174.700 -0.071 0.000 1.036 183 T CA 1.900 63.998 62.100 -0.004 0.000 1.148 183 T CB -0.460 68.446 68.868 0.063 0.000 0.863 183 T HN 0.857 nan 8.240 nan 0.000 0.436 184 E N 0.698 120.864 120.200 -0.056 0.000 2.072 184 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 184 E C 2.324 178.767 176.600 -0.262 0.000 0.985 184 E CA 0.968 57.238 56.400 -0.217 0.000 0.801 184 E CB -0.041 29.654 29.700 -0.009 0.000 0.750 184 E HN 0.553 nan 8.360 nan 0.000 0.452 185 Q N 0.330 120.051 119.800 -0.132 0.000 2.084 185 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 185 Q C 2.398 178.321 176.000 -0.127 0.000 0.978 185 Q CA 1.246 56.984 55.803 -0.109 0.000 0.844 185 Q CB -0.098 28.605 28.738 -0.059 0.000 0.898 185 Q HN 0.371 nan 8.270 nan 0.000 0.426 186 L N 0.032 121.181 121.223 -0.123 0.000 2.083 186 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 186 L C 2.265 179.030 176.870 -0.176 0.000 1.083 186 L CA 0.973 55.746 54.840 -0.112 0.000 0.752 186 L CB -0.295 41.719 42.059 -0.077 0.000 0.899 186 L HN 0.219 nan 8.230 nan 0.000 0.433 187 A N 0.038 122.689 122.820 -0.281 0.000 1.933 187 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 187 A C 2.089 179.497 177.584 -0.293 0.000 1.175 187 A CA 1.550 53.362 52.037 -0.376 0.000 0.628 187 A CB -0.688 17.785 19.000 -0.879 0.000 0.814 187 A HN 0.466 nan 8.150 nan 0.000 0.444 188 I N -0.367 120.041 120.570 -0.271 0.000 2.286 188 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 188 I C 2.322 178.382 176.117 -0.094 0.000 1.115 188 I CA 1.036 62.245 61.300 -0.152 0.000 1.392 188 I CB -0.278 37.651 38.000 -0.117 0.000 1.065 188 I HN 0.309 nan 8.210 nan 0.000 0.418 189 L N 0.167 121.328 121.223 -0.104 0.000 2.044 189 L HA -0.095 4.244 4.340 -0.002 0.000 0.205 189 L C 0.443 177.258 176.870 -0.093 0.000 1.075 189 L CA 0.912 55.707 54.840 -0.076 0.000 0.747 189 L CB -0.260 41.756 42.059 -0.072 0.000 0.903 189 L HN 0.337 nan 8.230 nan 0.000 0.435 190 E N -1.486 118.625 120.200 -0.147 0.000 2.287 190 E HA 0.209 4.558 4.350 -0.002 0.000 0.274 190 E C -2.431 174.073 176.600 -0.161 0.000 0.896 190 E CA -1.745 54.550 56.400 -0.176 0.000 0.788 190 E CB 1.242 30.741 29.700 -0.336 0.000 1.244 190 E HN -0.199 nan 8.360 nan 0.000 0.408 191 P HA 0.052 nan 4.420 nan 0.000 0.249 191 P C 0.890 178.175 177.300 -0.026 0.000 1.229 191 P CA 0.332 63.400 63.100 -0.052 0.000 0.788 191 P CB 0.585 32.278 31.700 -0.012 0.000 1.072 192 G N 1.599 110.377 108.800 -0.036 0.000 2.604 192 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 192 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 192 G C 1.330 176.242 174.900 0.021 0.000 1.265 192 G CA 0.612 45.710 45.100 -0.004 0.000 0.804 192 G HN 0.229 nan 8.290 nan 0.000 0.579 193 L N 1.424 122.654 121.223 0.012 0.000 2.056 193 L HA 0.002 4.341 4.340 -0.002 0.000 0.207 193 L C 3.229 180.120 176.870 0.036 0.000 1.078 193 L CA 2.480 57.343 54.840 0.038 0.000 0.749 193 L CB -0.463 41.616 42.059 0.032 0.000 0.901 193 L HN 0.402 nan 8.230 nan 0.000 0.433 194 S N -1.869 113.839 115.700 0.013 0.000 2.371 194 S HA -0.010 4.459 4.470 -0.002 0.000 0.224 194 S C 0.879 175.495 174.600 0.026 0.000 1.029 194 S CA 0.259 58.472 58.200 0.022 0.000 0.978 194 S CB -0.370 62.836 63.200 0.010 0.000 0.833 194 S HN 0.548 nan 8.310 nan 0.000 0.466 201 F N 2.663 122.567 119.950 -0.077 0.000 2.069 201 F HA -0.136 4.389 4.527 -0.002 0.000 0.298 201 F C 1.779 177.520 175.800 -0.098 0.000 1.113 201 F CA 1.678 59.624 58.000 -0.091 0.000 1.214 201 F CB -0.928 38.013 39.000 -0.099 0.000 0.978 201 F HN -0.215 nan 8.300 nan 0.000 0.474 202 V N 0.895 120.512 119.914 -0.495 0.000 2.295 202 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 202 V C 2.490 178.320 176.094 -0.442 0.000 1.049 202 V CA 2.258 64.147 62.300 -0.685 0.000 1.024 202 V CB -0.921 30.634 31.823 -0.446 0.000 0.648 202 V HN 0.509 nan 8.190 nan 0.000 0.447 203 E N 0.044 120.050 120.200 -0.322 0.000 2.085 203 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 203 E C 1.213 177.537 176.600 -0.460 0.000 0.994 203 E CA 1.345 57.505 56.400 -0.401 0.000 0.801 203 E CB -0.163 29.334 29.700 -0.338 0.000 0.743 203 E HN 0.638 nan 8.360 nan 0.000 0.453 207 H N 0.713 119.753 119.070 -0.051 0.000 2.491 207 H HA 0.084 4.639 4.556 -0.001 0.000 0.290 207 H C 2.145 177.464 175.328 -0.015 0.000 1.050 207 H CA 1.104 57.133 56.048 -0.031 0.000 1.309 207 H CB 0.330 30.076 29.762 -0.027 0.000 1.392 207 H HN 0.537 nan 8.280 nan 0.000 0.554 208 A N 0.555 123.437 122.820 0.104 0.000 1.929 208 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 208 A C 2.527 180.150 177.584 0.065 0.000 1.176 208 A CA 0.838 52.920 52.037 0.075 0.000 0.628 208 A CB -0.551 18.481 19.000 0.054 0.000 0.816 208 A HN 0.183 nan 8.150 nan 0.000 0.444 209 V N 0.900 120.845 119.914 0.051 0.000 2.343 209 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 209 V C 2.130 178.249 176.094 0.043 0.000 1.051 209 V CA 2.330 64.657 62.300 0.045 0.000 1.036 209 V CB -0.802 31.040 31.823 0.031 0.000 0.654 209 V HN 0.500 nan 8.190 nan 0.000 0.451 210 D N -0.337 120.091 120.400 0.047 0.000 2.144 210 D HA -0.196 4.443 4.640 -0.002 0.000 0.199 210 D C 2.158 178.457 176.300 -0.000 0.000 0.984 210 D CA 1.541 55.554 54.000 0.022 0.000 0.834 210 D CB -0.144 40.666 40.800 0.017 0.000 0.955 210 D HN 0.556 nan 8.370 nan 0.000 0.465 211 E N 0.298 120.509 120.200 0.018 0.000 2.077 211 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 211 E C 2.016 178.640 176.600 0.040 0.000 0.989 211 E CA 1.031 57.433 56.400 0.003 0.000 0.800 211 E CB -0.310 29.423 29.700 0.056 0.000 0.746 211 E HN 0.184 nan 8.360 nan 0.000 0.452 212 C N 0.126 119.491 119.300 0.108 0.000 2.413 212 C HA -0.081 4.378 4.460 -0.002 0.000 0.276 212 C C 2.785 177.828 174.990 0.088 0.000 1.248 212 C CA 1.144 60.255 59.018 0.155 0.000 1.742 212 C CB -1.251 26.535 27.740 0.078 0.000 2.017 212 C HN 0.643 nan 8.230 nan 0.000 0.481 213 A N 0.266 123.104 122.820 0.031 0.000 1.898 213 A HA -0.096 4.223 4.320 -0.002 0.000 0.214 213 A C 1.783 179.350 177.584 -0.028 0.000 1.183 213 A CA 1.748 53.788 52.037 0.006 0.000 0.622 213 A CB -0.469 18.533 19.000 0.003 0.000 0.824 213 A HN 0.503 nan 8.150 nan 0.000 0.444 214 D N -1.144 119.222 120.400 -0.058 0.000 2.162 214 D HA -0.039 4.600 4.640 -0.002 0.000 0.203 214 D C 2.106 178.311 176.300 -0.159 0.000 0.967 214 D CA 1.171 55.116 54.000 -0.092 0.000 0.840 214 D CB -0.059 40.685 40.800 -0.093 0.000 0.972 214 D HN 0.336 nan 8.370 nan 0.000 0.482 215 R N -0.880 119.457 120.500 -0.271 0.000 2.195 215 R HA 0.071 4.410 4.340 -0.002 0.000 0.197 215 R C 0.763 176.692 176.300 -0.619 0.000 0.990 215 R CA 0.716 56.499 56.100 -0.527 0.000 1.048 215 R CB -0.048 29.763 30.300 -0.815 0.000 0.997 215 R HN 0.108 nan 8.270 nan 0.000 0.502 216 Y N -1.099 119.186 120.300 -0.024 0.000 2.531 216 Y HA 0.405 4.954 4.550 -0.002 0.000 0.249 216 Y C 1.136 177.019 175.900 -0.028 0.000 1.168 216 Y CA -0.266 57.818 58.100 -0.027 0.000 1.226 216 Y CB 0.899 39.339 38.460 -0.034 0.000 1.177 216 Y HN 0.237 nan 8.280 nan 0.000 0.527 217 G N 1.060 109.894 108.800 0.057 0.000 2.153 217 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.252 217 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.252 217 G C 0.102 175.021 174.900 0.031 0.000 0.994 217 G CA 0.138 45.256 45.100 0.031 0.000 0.698 217 G HN 0.345 nan 8.290 nan 0.000 0.521 218 I N 1.123 121.719 120.570 0.043 0.000 2.416 218 I HA 0.181 4.350 4.170 -0.002 0.000 0.288 218 I C 0.770 176.897 176.117 0.016 0.000 1.051 218 I CA -0.627 60.687 61.300 0.023 0.000 1.375 218 I CB 0.717 38.726 38.000 0.016 0.000 1.407 218 I HN 0.106 nan 8.210 nan 0.000 0.516 219 D N 5.115 125.522 120.400 0.012 0.000 2.586 219 D HA -0.123 4.516 4.640 -0.002 0.000 0.234 219 D C 1.391 177.701 176.300 0.017 0.000 1.132 219 D CA 0.526 54.533 54.000 0.013 0.000 0.860 219 D CB 0.702 41.511 40.800 0.015 0.000 1.159 219 D HN 0.448 nan 8.370 nan 0.000 0.490 220 R N 2.690 123.199 120.500 0.015 0.000 2.096 220 R HA -0.286 4.053 4.340 -0.002 0.000 0.240 220 R C 1.727 178.043 176.300 0.026 0.000 1.139 220 R CA 1.876 57.987 56.100 0.018 0.000 0.952 220 R CB -0.105 30.202 30.300 0.011 0.000 0.854 220 R HN 0.500 nan 8.270 nan 0.000 0.436 221 Q N 0.022 119.837 119.800 0.025 0.000 2.170 221 Q HA -0.050 4.289 4.340 -0.002 0.000 0.203 221 Q C 1.783 177.813 176.000 0.050 0.000 0.976 221 Q CA 1.940 57.762 55.803 0.032 0.000 0.858 221 Q CB -0.226 28.528 28.738 0.026 0.000 0.907 221 Q HN 0.478 nan 8.270 nan 0.000 0.433 222 A N 0.118 122.968 122.820 0.049 0.000 1.877 222 A HA -0.044 4.275 4.320 -0.002 0.000 0.216 222 A C 2.275 179.918 177.584 0.098 0.000 1.186 222 A CA 1.861 53.940 52.037 0.070 0.000 0.620 222 A CB -1.189 17.835 19.000 0.040 0.000 0.822 222 A HN 0.489 nan 8.150 nan 0.000 0.443 223 A N -0.742 122.117 122.820 0.065 0.000 1.933 223 A HA 0.004 4.323 4.320 -0.002 0.000 0.218 223 A C 2.129 179.783 177.584 0.117 0.000 1.175 223 A CA 1.712 53.794 52.037 0.076 0.000 0.628 223 A CB -0.585 18.439 19.000 0.041 0.000 0.814 223 A HN 0.610 nan 8.150 nan 0.000 0.444 224 L N 0.228 121.500 121.223 0.081 0.000 1.994 224 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 224 L C 1.690 178.611 176.870 0.085 0.000 1.071 224 L CA 2.511 57.389 54.840 0.064 0.000 0.745 224 L CB -0.793 41.286 42.059 0.034 0.000 0.892 224 L HN 0.331 nan 8.230 nan 0.000 0.431 225 D N -0.797 119.661 120.400 0.097 0.000 2.133 225 D HA -0.209 4.430 4.640 -0.002 0.000 0.195 225 D C 1.099 177.484 176.300 0.141 0.000 0.997 225 D CA 1.017 55.076 54.000 0.098 0.000 0.840 225 D CB -0.316 40.543 40.800 0.100 0.000 0.947 225 D HN 0.260 nan 8.370 nan 0.000 0.452 229 G N 0.780 109.575 108.800 -0.008 0.000 2.408 229 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 229 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 229 G C 1.274 176.078 174.900 -0.161 0.000 1.150 229 G CA 1.257 46.307 45.100 -0.084 0.000 0.776 229 G HN 0.400 nan 8.290 nan 0.000 0.542 230 H N -0.157 118.822 119.070 -0.152 0.000 2.428 230 H HA 0.196 4.751 4.556 -0.001 0.000 0.296 230 H C 2.576 177.909 175.328 0.008 0.000 1.062 230 H CA 0.634 56.619 56.048 -0.105 0.000 1.350 230 H CB -0.036 29.635 29.762 -0.152 0.000 1.403 230 H HN 0.230 nan 8.280 nan 0.000 0.533 231 L N -0.032 121.257 121.223 0.111 0.000 2.093 231 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 231 L C 2.287 179.234 176.870 0.129 0.000 1.085 231 L CA 1.080 55.992 54.840 0.121 0.000 0.755 231 L CB -0.305 41.799 42.059 0.075 0.000 0.904 231 L HN 0.310 nan 8.230 nan 0.000 0.435 232 N N 0.121 118.868 118.700 0.079 0.000 2.025 232 N HA -0.202 4.537 4.740 -0.002 0.000 0.194 232 N C 1.773 177.380 175.510 0.163 0.000 1.044 232 N CA 1.712 54.838 53.050 0.126 0.000 0.851 232 N CB -0.410 38.110 38.487 0.055 0.000 1.036 232 N HN 0.073 nan 8.380 nan 0.000 0.422 233 V N 0.709 120.655 119.914 0.054 0.000 2.427 233 V HA -0.119 4.000 4.120 -0.002 0.000 0.248 233 V C 1.802 177.993 176.094 0.163 0.000 1.051 233 V CA 1.809 64.140 62.300 0.052 0.000 1.048 233 V CB -0.374 31.408 31.823 -0.069 0.000 0.666 233 V HN 0.375 nan 8.190 nan 0.000 0.456 234 E N -0.231 120.093 120.200 0.207 0.000 2.072 234 E HA -0.132 4.217 4.350 -0.002 0.000 0.190 234 E C 2.134 178.993 176.600 0.431 0.000 0.982 234 E CA 1.553 58.157 56.400 0.340 0.000 0.803 234 E CB -0.141 29.659 29.700 0.167 0.000 0.755 234 E HN 0.605 nan 8.360 nan 0.000 0.453 235 I N 1.666 122.458 120.570 0.371 0.000 2.315 235 I HA -0.151 4.018 4.170 -0.002 0.000 0.248 235 I C 1.609 178.039 176.117 0.522 0.000 1.117 235 I CA 0.094 61.703 61.300 0.516 0.000 1.404 235 I CB -0.368 37.894 38.000 0.437 0.000 1.071 235 I HN -0.006 nan 8.210 nan 0.000 0.419 239 F N 1.577 121.671 119.950 0.239 0.000 2.660 239 F HA 0.385 4.912 4.527 -0.002 0.000 0.302 239 F C 1.715 177.512 175.800 -0.005 0.000 1.103 239 F CA 1.373 59.486 58.000 0.188 0.000 1.340 239 F CB 0.107 39.324 39.000 0.362 0.000 1.048 239 F HN 0.003 nan 8.300 nan 0.000 0.551 240 G N -0.391 108.434 108.800 0.041 0.000 2.176 240 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.252 240 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.252 240 G C 0.506 175.255 174.900 -0.252 0.000 1.024 240 G CA 0.291 45.314 45.100 -0.129 0.000 0.755 240 G HN 0.478 nan 8.290 nan 0.000 0.507 241 Y N 0.162 120.369 120.300 -0.155 0.000 2.517 241 Y HA 0.486 5.035 4.550 -0.002 0.000 0.281 241 Y C 1.705 177.484 175.900 -0.202 0.000 1.125 241 Y CA 1.092 59.036 58.100 -0.260 0.000 1.283 241 Y CB 0.820 38.886 38.460 -0.658 0.000 1.042 241 Y HN 0.407 nan 8.280 nan 0.000 0.547 242 S N -0.747 114.934 115.700 -0.031 0.000 2.564 242 S HA 0.499 4.968 4.470 -0.002 0.000 0.274 242 S C -2.925 171.637 174.600 -0.064 0.000 1.124 242 S CA -1.638 56.537 58.200 -0.042 0.000 0.869 242 S CB 0.947 64.127 63.200 -0.033 0.000 1.105 242 S HN -0.255 nan 8.310 nan 0.000 0.472 243 P HA 0.143 nan 4.420 nan 0.000 0.261 243 P C -0.929 176.305 177.300 -0.110 0.000 1.183 243 P CA -0.013 63.037 63.100 -0.084 0.000 0.761 243 P CB 0.261 31.922 31.700 -0.065 0.000 0.785 244 K N 3.448 123.754 120.400 -0.158 0.000 2.237 244 K HA 0.160 4.479 4.320 -0.002 0.000 0.283 244 K C 0.233 176.713 176.600 -0.199 0.000 1.080 244 K CA 0.104 56.247 56.287 -0.241 0.000 0.965 244 K CB -0.183 32.123 32.500 -0.325 0.000 1.098 244 K HN 0.335 nan 8.250 nan 0.000 0.434 250 A N 0.085 122.937 122.820 0.053 0.000 1.898 250 A HA 0.300 4.619 4.320 -0.002 0.000 0.214 250 A C 2.059 179.711 177.584 0.113 0.000 1.183 250 A CA 1.592 53.683 52.037 0.091 0.000 0.622 250 A CB -0.631 18.448 19.000 0.131 0.000 0.824 250 A HN 0.508 nan 8.150 nan 0.000 0.444 251 L N -0.622 120.668 121.223 0.111 0.000 2.023 251 L HA -0.078 4.261 4.340 -0.002 0.000 0.205 251 L C 2.537 179.460 176.870 0.089 0.000 1.073 251 L CA 0.905 55.822 54.840 0.127 0.000 0.745 251 L CB -0.488 41.623 42.059 0.088 0.000 0.900 251 L HN 0.424 nan 8.230 nan 0.000 0.435 252 R N 0.809 121.341 120.500 0.053 0.000 4.432 252 R HA 0.256 4.595 4.340 -0.002 0.000 0.165 252 R C -0.440 175.868 176.300 0.015 0.000 1.929 252 R CA 0.643 56.762 56.100 0.031 0.000 1.469 252 R CB -1.779 28.528 30.300 0.012 0.000 1.368 252 R HN 0.299 nan 8.270 nan 0.000 0.811 256 F N 1.979 121.942 119.950 0.022 0.000 2.102 256 F HA 0.181 4.707 4.527 -0.002 0.000 0.298 256 F C 2.632 178.440 175.800 0.013 0.000 1.105 256 F CA 2.902 60.912 58.000 0.017 0.000 1.239 256 F CB -0.107 38.903 39.000 0.016 0.000 0.991 256 F HN 0.399 nan 8.300 nan 0.000 0.474 257 A N -0.044 122.931 122.820 0.258 0.000 1.872 257 A HA -0.125 4.194 4.320 -0.002 0.000 0.214 257 A C 2.197 179.799 177.584 0.029 0.000 1.187 257 A CA 1.469 53.589 52.037 0.138 0.000 0.614 257 A CB -0.697 18.387 19.000 0.139 0.000 0.826 257 A HN 0.397 nan 8.150 nan 0.000 0.442 258 K N -0.387 120.032 120.400 0.031 0.000 2.044 258 K HA -0.266 4.053 4.320 -0.002 0.000 0.210 258 K C 1.807 178.405 176.600 -0.003 0.000 1.049 258 K CA 1.914 58.203 56.287 0.004 0.000 0.927 258 K CB -0.311 32.202 32.500 0.023 0.000 0.713 258 K HN 0.583 nan 8.250 nan 0.000 0.443 259 D N 0.397 120.788 120.400 -0.015 0.000 2.228 259 D HA -0.176 4.463 4.640 -0.002 0.000 0.203 259 D C 1.536 177.806 176.300 -0.050 0.000 0.988 259 D CA 1.176 55.155 54.000 -0.035 0.000 0.864 259 D CB 0.055 40.807 40.800 -0.079 0.000 0.928 259 D HN 0.247 nan 8.370 nan 0.000 0.469 260 I N -0.665 119.866 120.570 -0.064 0.000 2.585 260 I HA -0.069 4.100 4.170 -0.002 0.000 0.254 260 I C 2.103 178.208 176.117 -0.019 0.000 1.129 260 I CA 0.640 61.905 61.300 -0.059 0.000 1.455 260 I CB 0.250 38.206 38.000 -0.072 0.000 1.111 260 I HN 0.112 nan 8.210 nan 0.000 0.433 261 V N -2.604 117.304 119.914 -0.010 0.000 3.455 261 V HA 0.281 4.400 4.120 -0.002 0.000 0.250 261 V C 0.702 176.796 176.094 -0.000 0.000 1.230 261 V CA -0.110 62.191 62.300 0.001 0.000 1.105 261 V CB 0.254 32.080 31.823 0.005 0.000 0.850 261 V HN -0.044 nan 8.190 nan 0.000 0.461 262 V N 2.340 122.248 119.914 -0.009 0.000 2.435 262 V HA 0.401 4.520 4.120 -0.002 0.000 0.290 262 V C 0.175 176.312 176.094 0.073 0.000 1.030 262 V CA -0.924 61.373 62.300 -0.005 0.000 0.881 262 V CB 1.348 33.110 31.823 -0.102 0.000 0.983 262 V HN 0.353 nan 8.190 nan 0.000 0.445 263 K N 4.093 124.563 120.400 0.118 0.000 2.412 263 K HA 0.072 4.391 4.320 -0.002 0.000 0.281 263 K C 1.298 178.041 176.600 0.237 0.000 1.027 263 K CA -0.232 56.142 56.287 0.145 0.000 0.989 263 K CB 0.872 33.450 32.500 0.131 0.000 0.935 263 K HN 0.793 nan 8.250 nan 0.000 0.475 264 E N 2.581 122.871 120.200 0.150 0.000 2.086 264 E HA -0.252 4.097 4.350 -0.002 0.000 0.200 264 E C 0.038 176.671 176.600 0.056 0.000 1.012 264 E CA 1.656 58.132 56.400 0.127 0.000 0.812 264 E CB -0.194 29.537 29.700 0.053 0.000 0.743 264 E HN 0.508 nan 8.360 nan 0.000 0.453 265 D N 1.015 121.423 120.400 0.013 0.000 2.538 265 D HA -0.004 4.635 4.640 -0.002 0.000 0.234 265 D C 1.363 177.600 176.300 -0.105 0.000 1.191 265 D CA -0.118 53.822 54.000 -0.101 0.000 0.828 265 D CB -0.858 39.908 40.800 -0.058 0.000 0.981 265 D HN 0.485 nan 8.370 nan 0.000 0.490 266 W N 0.758 122.056 121.300 -0.002 0.000 2.364 266 W HA -0.139 4.520 4.660 -0.002 0.000 0.281 266 W C 1.042 177.560 176.519 -0.001 0.000 1.219 266 W CA 0.012 57.356 57.345 -0.001 0.000 1.220 266 W CB -0.787 28.670 29.460 -0.005 0.000 1.127 266 W HN 0.008 nan 8.180 nan 0.000 0.556 267 R N 1.221 121.216 120.500 -0.842 0.000 2.241 267 R HA -0.117 4.222 4.340 -0.002 0.000 0.224 267 R C 1.954 178.112 176.300 -0.237 0.000 1.101 267 R CA 1.624 57.298 56.100 -0.710 0.000 0.995 267 R CB -0.328 29.451 30.300 -0.869 0.000 0.870 267 R HN 0.356 nan 8.270 nan 0.000 0.463 268 E N 0.492 120.601 120.200 -0.151 0.000 2.267 268 E HA -0.188 4.161 4.350 -0.002 0.000 0.197 268 E C 1.849 178.449 176.600 -0.000 0.000 0.998 268 E CA 0.987 57.351 56.400 -0.060 0.000 0.830 268 E CB -0.065 29.616 29.700 -0.032 0.000 0.751 268 E HN 0.380 nan 8.360 nan 0.000 0.491 269 A N 0.623 123.472 122.820 0.048 0.000 2.070 269 A HA -0.110 4.209 4.320 -0.002 0.000 0.220 269 A C 1.906 179.528 177.584 0.063 0.000 1.159 269 A CA 0.941 53.029 52.037 0.085 0.000 0.656 269 A CB -0.174 18.920 19.000 0.157 0.000 0.800 269 A HN 0.178 nan 8.150 nan 0.000 0.453 270 L N -0.603 120.643 121.223 0.039 0.000 2.693 270 L HA 0.133 4.472 4.340 -0.002 0.000 0.235 270 L C 0.666 177.535 176.870 -0.002 0.000 1.127 270 L CA -0.413 54.439 54.840 0.020 0.000 0.914 270 L CB -0.167 41.908 42.059 0.027 0.000 1.193 270 L HN 0.297 nan 8.230 nan 0.000 0.502 271 N N 1.925 120.623 118.700 -0.003 0.000 2.468 271 N HA 0.013 4.752 4.740 -0.002 0.000 0.265 271 N C -1.763 173.770 175.510 0.038 0.000 1.199 271 N CA -1.045 52.007 53.050 0.002 0.000 0.928 271 N CB 1.692 40.175 38.487 -0.007 0.000 1.059 271 N HN -0.141 nan 8.380 nan 0.000 0.467 272 P HA -0.136 nan 4.420 nan 0.000 0.217 272 P C 0.727 178.127 177.300 0.166 0.000 1.148 272 P CA 1.413 64.598 63.100 0.142 0.000 0.828 272 P CB 0.181 31.970 31.700 0.149 0.000 0.783 273 A N -0.512 122.359 122.820 0.084 0.000 1.930 273 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 273 A C 2.121 179.738 177.584 0.056 0.000 1.175 273 A CA 1.487 53.556 52.037 0.053 0.000 0.627 273 A CB -0.752 18.263 19.000 0.024 0.000 0.815 273 A HN 0.035 nan 8.150 nan 0.000 0.443 274 K N -0.266 120.167 120.400 0.056 0.000 2.116 274 K HA 0.035 4.354 4.320 -0.002 0.000 0.203 274 K C 1.975 178.621 176.600 0.076 0.000 1.052 274 K CA 1.085 57.403 56.287 0.052 0.000 0.952 274 K CB -0.722 31.802 32.500 0.040 0.000 0.729 274 K HN 0.341 nan 8.250 nan 0.000 0.446 275 V N 1.778 121.756 119.914 0.106 0.000 2.343 275 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 275 V C 2.519 178.753 176.094 0.233 0.000 1.051 275 V CA 1.697 64.078 62.300 0.134 0.000 1.036 275 V CB -0.390 31.482 31.823 0.083 0.000 0.654 275 V HN 0.339 nan 8.190 nan 0.000 0.451 276 K N -0.291 120.279 120.400 0.283 0.000 2.097 276 K HA -0.228 4.091 4.320 -0.002 0.000 0.206 276 K C 2.256 178.884 176.600 0.047 0.000 1.049 276 K CA 1.561 57.919 56.287 0.118 0.000 0.933 276 K CB -0.093 32.334 32.500 -0.121 0.000 0.717 276 K HN 0.544 nan 8.250 nan 0.000 0.442 277 Q N -0.349 119.478 119.800 0.046 0.000 2.084 277 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 277 Q C 2.096 178.119 176.000 0.038 0.000 0.978 277 Q CA 1.488 57.308 55.803 0.028 0.000 0.844 277 Q CB -0.125 28.629 28.738 0.025 0.000 0.898 277 Q HN 0.398 nan 8.270 nan 0.000 0.426 278 A N 1.087 123.941 122.820 0.056 0.000 1.902 278 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 278 A C 2.301 179.918 177.584 0.054 0.000 1.181 278 A CA 1.538 53.605 52.037 0.051 0.000 0.623 278 A CB -0.790 18.241 19.000 0.052 0.000 0.818 278 A HN 0.396 nan 8.150 nan 0.000 0.443 279 A N -0.124 122.745 122.820 0.081 0.000 1.902 279 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 279 A C 1.904 179.515 177.584 0.045 0.000 1.181 279 A CA 1.723 53.810 52.037 0.084 0.000 0.623 279 A CB -0.540 18.562 19.000 0.170 0.000 0.818 279 A HN 0.637 nan 8.150 nan 0.000 0.443 280 E N -0.848 119.368 120.200 0.027 0.000 2.110 280 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 280 E C 1.891 178.500 176.600 0.015 0.000 0.988 280 E CA 1.042 57.448 56.400 0.009 0.000 0.804 280 E CB -0.212 29.485 29.700 -0.005 0.000 0.745 280 E HN 0.465 nan 8.360 nan 0.000 0.458 281 L N 0.921 122.156 121.223 0.021 0.000 2.046 281 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 281 L C 1.993 178.877 176.870 0.022 0.000 1.077 281 L CA 1.552 56.404 54.840 0.020 0.000 0.747 281 L CB -0.210 41.863 42.059 0.023 0.000 0.896 281 L HN 0.127 nan 8.230 nan 0.000 0.432 282 I N -0.841 119.745 120.570 0.027 0.000 2.252 282 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 282 I C 2.351 178.485 176.117 0.029 0.000 1.102 282 I CA 1.117 62.435 61.300 0.029 0.000 1.385 282 I CB -0.465 37.556 38.000 0.033 0.000 1.064 282 I HN 0.288 nan 8.210 nan 0.000 0.414 283 A N 0.372 123.208 122.820 0.026 0.000 2.167 283 A HA 0.372 4.691 4.320 -0.002 0.000 0.214 283 A C 1.277 178.873 177.584 0.019 0.000 1.151 283 A CA 0.886 52.937 52.037 0.023 0.000 0.735 283 A CB -0.664 18.347 19.000 0.018 0.000 0.802 283 A HN 0.540 nan 8.150 nan 0.000 0.467 284 G N 0.000 108.810 108.800 0.017 0.000 5.446 284 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 284 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 284 G CA 0.000 45.109 45.100 0.015 0.000 0.502 284 G HN 0.000 nan 8.290 nan 0.000 0.925