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 1a6r_1_A DATA FIRST_RESID -4 DATA SEQUENCE AFQGAMASSI DISKINSWNK EFQSDLTHQL ATTVLKNYNA DDALLNKTRL DATA SEQUENCE QKQDNRVFNT VVSTDSTPVT NQKSSGRAWL FAATNQLRLN VLSELNLKEF DATA SEQUENCE ELSQAYLFFY DKLEKANYFL DQIVSSADQD IDSRLVQYLL AAPTEDGGQY DATA SEQUENCE SMFLNLVKKY GLIPKDLYGD LPYSTTASRK WNSLLTTKLR EFAETLRTAL DATA SEQUENCE KERSADDSII VTLREQMQRE IFRLMSLFMD IPPVQPNEQF TWEYVDKDKK DATA SEQUENCE IHTIKSTPLE FASKYAKLDP STPVSLINDP RHPYGKLIKI DRLGNVLGGD DATA SEQUENCE AVIYLNVDNE TLSKLVVKRL QNNKAVFFGS HTPKFMDKKT GVMDIELWNY DATA SEQUENCE PAIGYNLPQQ KASRIRYHES LMTHAMLITG CHVDETSKLP LRYRVENSWG DATA SEQUENCE KDSGKDGLYV MTQKYFEEYC FQIVVDINEL PKELASKFTS GKEEPIVLPI DATA SEQUENCE WDPMGALAK 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 -4 A HA 0.000 nan 4.320 nan 0.000 0.244 -4 A C 0.000 177.641 177.584 0.096 0.000 1.274 -4 A CA 0.000 52.082 52.037 0.075 0.000 0.836 -4 A CB 0.000 19.057 19.000 0.096 0.000 0.831 -3 F N 1.629 121.581 119.950 0.004 0.000 2.095 -3 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 -3 F C 2.426 178.228 175.800 0.004 0.000 1.104 -3 F CA 2.928 60.930 58.000 0.003 0.000 1.232 -3 F CB -0.314 38.687 39.000 0.002 0.000 0.987 -3 F HN 0.456 nan 8.300 nan 0.000 0.475 -2 Q N -0.075 119.628 119.800 -0.162 0.000 2.084 -2 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 -2 Q C 2.541 178.412 176.000 -0.215 0.000 0.978 -2 Q CA 1.409 57.063 55.803 -0.249 0.000 0.844 -2 Q CB -0.899 27.808 28.738 -0.052 0.000 0.898 -2 Q HN 0.606 nan 8.270 nan 0.000 0.426 -1 G N 0.871 109.602 108.800 -0.115 0.000 2.421 -1 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 -1 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 -1 G C 1.533 176.370 174.900 -0.106 0.000 1.171 -1 G CA 0.940 45.992 45.100 -0.079 0.000 0.775 -1 G HN 0.425 nan 8.290 nan 0.000 0.543 0 A N 0.390 123.136 122.820 -0.125 0.000 1.908 0 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 0 A C 2.448 179.926 177.584 -0.176 0.000 1.181 0 A CA 1.967 53.936 52.037 -0.114 0.000 0.627 0 A CB -0.351 18.607 19.000 -0.069 0.000 0.818 0 A HN 0.318 nan 8.150 nan 0.000 0.445 1 M N -0.660 118.733 119.600 -0.344 0.000 2.067 1 M HA -0.128 4.352 4.480 -0.000 0.000 0.260 1 M C 2.550 178.737 176.300 -0.189 0.000 1.069 1 M CA 1.735 56.826 55.300 -0.349 0.000 1.117 1 M CB -1.248 30.988 32.600 -0.606 0.000 1.334 1 M HN 0.491 nan 8.290 nan 0.000 0.407 2 A N -0.810 121.913 122.820 -0.161 0.000 2.015 2 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 2 A C 2.244 179.800 177.584 -0.046 0.000 1.163 2 A CA 1.808 53.792 52.037 -0.088 0.000 0.646 2 A CB -0.574 18.385 19.000 -0.067 0.000 0.806 2 A HN 0.511 nan 8.150 nan 0.000 0.448 3 S N 0.037 115.709 115.700 -0.047 0.000 2.593 3 S HA 0.137 4.607 4.470 -0.000 0.000 0.217 3 S C 0.873 175.471 174.600 -0.002 0.000 0.966 3 S CA 0.005 58.199 58.200 -0.011 0.000 0.914 3 S CB -0.029 63.164 63.200 -0.011 0.000 0.776 3 S HN 0.490 nan 8.310 nan 0.000 0.523 4 S N 1.729 117.414 115.700 -0.025 0.000 2.624 4 S HA 0.328 4.798 4.470 -0.000 0.000 0.263 4 S C 0.155 174.758 174.600 0.005 0.000 1.287 4 S CA -0.392 57.800 58.200 -0.013 0.000 0.990 4 S CB 0.366 63.544 63.200 -0.036 0.000 0.950 4 S HN 0.181 nan 8.310 nan 0.000 0.561 5 I N 2.397 122.977 120.570 0.016 0.000 2.352 5 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 5 I C 0.142 176.251 176.117 -0.015 0.000 1.036 5 I CA -0.157 61.160 61.300 0.030 0.000 1.336 5 I CB 0.575 38.605 38.000 0.050 0.000 1.407 5 I HN 0.612 nan 8.210 nan 0.000 0.497 6 D N 5.740 126.104 120.400 -0.060 0.000 2.193 6 D HA 0.333 4.973 4.640 -0.000 0.000 0.244 6 D C 1.195 177.427 176.300 -0.114 0.000 1.064 6 D CA -0.438 53.503 54.000 -0.098 0.000 0.845 6 D CB 1.226 41.940 40.800 -0.143 0.000 1.148 6 D HN 0.405 nan 8.370 nan 0.000 0.464 7 I N 2.183 122.706 120.570 -0.078 0.000 2.252 7 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 7 I C 2.226 178.282 176.117 -0.101 0.000 1.102 7 I CA 0.693 61.954 61.300 -0.065 0.000 1.385 7 I CB -0.242 37.737 38.000 -0.035 0.000 1.064 7 I HN 0.444 nan 8.210 nan 0.000 0.414 8 S N 0.940 116.566 115.700 -0.124 0.000 2.368 8 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 8 S C 2.171 176.624 174.600 -0.244 0.000 1.030 8 S CA 1.588 59.701 58.200 -0.145 0.000 0.999 8 S CB -0.188 62.936 63.200 -0.127 0.000 0.844 8 S HN 0.335 nan 8.310 nan 0.000 0.459 9 K N 0.963 121.154 120.400 -0.349 0.000 2.009 9 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 9 K C 2.231 178.351 176.600 -0.800 0.000 1.049 9 K CA 1.955 57.836 56.287 -0.677 0.000 0.929 9 K CB -0.532 31.489 32.500 -0.798 0.000 0.714 9 K HN 0.725 nan 8.250 nan 0.000 0.440 10 I N -1.508 118.812 120.570 -0.417 0.000 2.394 10 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 10 I C 1.637 177.774 176.117 0.034 0.000 1.136 10 I CA 1.381 62.664 61.300 -0.029 0.000 1.425 10 I CB -0.432 37.648 38.000 0.133 0.000 1.079 10 I HN 0.115 nan 8.210 nan 0.000 0.425 11 N N 1.305 119.972 118.700 -0.055 0.000 2.270 11 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 11 N C 1.975 177.456 175.510 -0.048 0.000 1.016 11 N CA 1.463 54.501 53.050 -0.019 0.000 0.870 11 N CB 0.036 38.504 38.487 -0.032 0.000 0.979 11 N HN 0.427 nan 8.380 nan 0.000 0.431 12 S N 0.114 115.728 115.700 -0.143 0.000 2.371 12 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 12 S C 1.521 176.060 174.600 -0.102 0.000 1.029 12 S CA 0.449 58.557 58.200 -0.154 0.000 0.978 12 S CB -0.124 62.930 63.200 -0.242 0.000 0.833 12 S HN 0.447 nan 8.310 nan 0.000 0.466 13 W N 2.494 123.680 121.300 -0.190 0.000 2.358 13 W HA 0.015 4.675 4.660 -0.000 0.000 0.303 13 W C 2.284 178.523 176.519 -0.467 0.000 1.208 13 W CA 0.591 57.687 57.345 -0.414 0.000 1.274 13 W CB -1.507 27.820 29.460 -0.221 0.000 1.138 13 W HN 0.355 nan 8.180 nan 0.000 0.515 14 N N 0.745 119.516 118.700 0.119 0.000 2.069 14 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 14 N C 1.773 177.309 175.510 0.043 0.000 1.031 14 N CA 2.128 55.271 53.050 0.155 0.000 0.852 14 N CB -0.454 38.131 38.487 0.163 0.000 1.018 14 N HN 0.016 nan 8.380 nan 0.000 0.423 15 K N 0.445 120.841 120.400 -0.005 0.000 2.044 15 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 15 K C 1.955 178.521 176.600 -0.057 0.000 1.049 15 K CA 1.661 57.938 56.287 -0.018 0.000 0.927 15 K CB -0.208 32.274 32.500 -0.030 0.000 0.713 15 K HN 0.364 nan 8.250 nan 0.000 0.443 16 E N -0.561 119.545 120.200 -0.155 0.000 2.072 16 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 16 E C 1.794 178.272 176.600 -0.203 0.000 0.985 16 E CA 1.045 57.321 56.400 -0.207 0.000 0.801 16 E CB -0.057 29.463 29.700 -0.300 0.000 0.750 16 E HN 0.225 nan 8.360 nan 0.000 0.452 17 F N 1.316 121.185 119.950 -0.135 0.000 2.186 17 F HA -0.117 4.409 4.527 -0.000 0.000 0.299 17 F C 2.529 178.172 175.800 -0.260 0.000 1.090 17 F CA 0.820 58.568 58.000 -0.422 0.000 1.307 17 F CB -0.637 37.813 39.000 -0.916 0.000 1.019 17 F HN 0.060 nan 8.300 nan 0.000 0.489 18 Q N 0.024 119.892 119.800 0.113 0.000 2.364 18 Q HA -0.099 4.241 4.340 -0.000 0.000 0.207 18 Q C 2.242 178.317 176.000 0.126 0.000 0.970 18 Q CA 1.316 57.231 55.803 0.186 0.000 0.888 18 Q CB -0.799 28.031 28.738 0.153 0.000 0.951 18 Q HN 0.520 nan 8.270 nan 0.000 0.469 19 S N -0.835 114.912 115.700 0.078 0.000 2.527 19 S HA -0.037 4.433 4.470 -0.000 0.000 0.222 19 S C 0.385 175.032 174.600 0.078 0.000 0.985 19 S CA -0.081 58.156 58.200 0.061 0.000 0.921 19 S CB 0.094 63.312 63.200 0.030 0.000 0.772 19 S HN 0.185 nan 8.310 nan 0.000 0.529 20 D N 0.315 120.782 120.400 0.112 0.000 2.225 20 D HA 0.351 4.991 4.640 -0.000 0.000 0.248 20 D C 0.829 177.214 176.300 0.141 0.000 1.096 20 D CA -0.541 53.535 54.000 0.125 0.000 0.863 20 D CB 1.014 41.907 40.800 0.155 0.000 1.156 20 D HN 0.006 nan 8.370 nan 0.000 0.450 21 L N 3.239 124.522 121.223 0.100 0.000 2.093 21 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 21 L C 2.050 178.970 176.870 0.084 0.000 1.085 21 L CA 1.744 56.634 54.840 0.083 0.000 0.755 21 L CB -0.522 41.571 42.059 0.057 0.000 0.904 21 L HN 0.596 nan 8.230 nan 0.000 0.435 22 T N -2.263 112.345 114.554 0.089 0.000 2.746 22 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 22 T C 1.761 176.512 174.700 0.085 0.000 1.039 22 T CA 1.744 63.888 62.100 0.073 0.000 1.142 22 T CB -0.452 68.459 68.868 0.072 0.000 0.866 22 T HN 0.502 nan 8.240 nan 0.000 0.444 23 H N 1.232 120.328 119.070 0.043 0.000 2.321 23 H HA -0.018 4.538 4.556 -0.000 0.000 0.300 23 H C 2.467 177.822 175.328 0.045 0.000 1.087 23 H CA 1.663 57.736 56.048 0.041 0.000 1.319 23 H CB -0.094 29.719 29.762 0.085 0.000 1.379 23 H HN 0.375 nan 8.280 nan 0.000 0.501 24 Q N -0.526 119.364 119.800 0.150 0.000 2.096 24 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 24 Q C 2.292 178.301 176.000 0.015 0.000 0.982 24 Q CA 1.562 57.416 55.803 0.085 0.000 0.850 24 Q CB -0.175 28.619 28.738 0.094 0.000 0.901 24 Q HN 0.395 nan 8.270 nan 0.000 0.422 25 L N 0.544 121.775 121.223 0.014 0.000 2.027 25 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 25 L C 2.169 179.019 176.870 -0.033 0.000 1.074 25 L CA 2.062 56.901 54.840 -0.002 0.000 0.745 25 L CB -0.853 41.210 42.059 0.007 0.000 0.898 25 L HN 0.123 nan 8.230 nan 0.000 0.433 26 A N -1.711 121.068 122.820 -0.068 0.000 1.877 26 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 26 A C 2.457 179.963 177.584 -0.128 0.000 1.186 26 A CA 2.331 54.307 52.037 -0.102 0.000 0.620 26 A CB -1.378 17.542 19.000 -0.134 0.000 0.822 26 A HN 0.509 nan 8.150 nan 0.000 0.443 27 T N -1.358 113.079 114.554 -0.196 0.000 2.915 27 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 27 T C 1.888 176.549 174.700 -0.065 0.000 1.071 27 T CA 2.185 64.192 62.100 -0.156 0.000 1.132 27 T CB -0.482 68.273 68.868 -0.189 0.000 0.878 27 T HN 0.512 nan 8.240 nan 0.000 0.479 28 T N 1.168 115.698 114.554 -0.039 0.000 2.701 28 T HA -0.034 4.316 4.350 -0.000 0.000 0.263 28 T C 1.987 176.690 174.700 0.006 0.000 1.040 28 T CA 1.433 63.528 62.100 -0.008 0.000 1.147 28 T CB -0.444 68.428 68.868 0.006 0.000 0.865 28 T HN 0.236 nan 8.240 nan 0.000 0.426 29 V N 1.652 121.574 119.914 0.013 0.000 2.358 29 V HA -0.051 4.069 4.120 -0.000 0.000 0.246 29 V C 2.389 178.518 176.094 0.058 0.000 1.047 29 V CA 1.371 63.706 62.300 0.058 0.000 1.035 29 V CB -0.679 31.168 31.823 0.039 0.000 0.658 29 V HN 0.438 nan 8.190 nan 0.000 0.452 30 L N -0.553 120.671 121.223 0.002 0.000 2.465 30 L HA -0.065 4.275 4.340 -0.000 0.000 0.224 30 L C 2.239 179.091 176.870 -0.030 0.000 1.145 30 L CA 1.097 55.930 54.840 -0.013 0.000 0.834 30 L CB -0.485 41.548 42.059 -0.042 0.000 0.944 30 L HN 0.299 nan 8.230 nan 0.000 0.451 31 K N -0.392 119.986 120.400 -0.036 0.000 2.426 31 K HA 0.038 4.358 4.320 -0.000 0.000 0.193 31 K C 1.078 177.618 176.600 -0.100 0.000 1.028 31 K CA 0.196 56.450 56.287 -0.054 0.000 1.047 31 K CB 0.256 32.732 32.500 -0.040 0.000 0.821 31 K HN 0.298 nan 8.250 nan 0.000 0.513 32 N N -0.660 117.967 118.700 -0.121 0.000 2.510 32 N HA 0.041 4.781 4.740 -0.000 0.000 0.186 32 N C -0.201 174.879 175.510 -0.718 0.000 1.051 32 N CA 0.728 53.578 53.050 -0.333 0.000 0.877 32 N CB 0.419 38.781 38.487 -0.209 0.000 1.183 32 N HN -0.000 nan 8.380 nan 0.000 0.443 33 Y N 0.270 120.558 120.300 -0.021 0.000 2.602 33 Y HA 0.318 4.868 4.550 -0.000 0.000 0.342 33 Y C 0.435 176.322 175.900 -0.021 0.000 1.029 33 Y CA -1.272 56.818 58.100 -0.017 0.000 1.080 33 Y CB 0.857 39.309 38.460 -0.012 0.000 1.284 33 Y HN -0.152 nan 8.280 nan 0.000 0.485 34 N N 0.897 119.672 118.700 0.125 0.000 2.458 34 N HA -0.015 4.725 4.740 -0.000 0.000 0.258 34 N C 0.840 176.393 175.510 0.072 0.000 1.219 34 N CA 0.754 53.840 53.050 0.061 0.000 0.902 34 N CB 1.460 39.980 38.487 0.056 0.000 1.076 34 N HN 0.967 nan 8.380 nan 0.000 0.455 35 A N 3.868 126.704 122.820 0.027 0.000 1.948 35 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 35 A C 1.576 179.171 177.584 0.018 0.000 1.177 35 A CA 1.666 53.709 52.037 0.010 0.000 0.636 35 A CB -0.235 18.787 19.000 0.036 0.000 0.815 35 A HN 0.793 nan 8.150 nan 0.000 0.449 36 D N -0.209 120.215 120.400 0.040 0.000 2.178 36 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 36 D C 1.293 177.778 176.300 0.308 0.000 0.974 36 D CA 1.142 55.196 54.000 0.089 0.000 0.841 36 D CB -0.291 40.439 40.800 -0.117 0.000 0.953 36 D HN 0.392 nan 8.370 nan 0.000 0.478 37 D N 0.374 120.880 120.400 0.176 0.000 2.103 37 D HA -0.033 4.607 4.640 -0.000 0.000 0.199 37 D C 2.042 178.381 176.300 0.065 0.000 0.978 37 D CA 1.039 55.122 54.000 0.138 0.000 0.829 37 D CB -0.145 40.736 40.800 0.135 0.000 0.981 37 D HN 0.086 nan 8.370 nan 0.000 0.464 38 A N 0.722 123.581 122.820 0.065 0.000 1.877 38 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 38 A C 2.268 179.839 177.584 -0.022 0.000 1.186 38 A CA 0.954 52.993 52.037 0.003 0.000 0.620 38 A CB -0.705 18.320 19.000 0.042 0.000 0.822 38 A HN 0.226 nan 8.150 nan 0.000 0.443 39 L N -0.469 120.752 121.223 -0.002 0.000 2.558 39 L HA 0.155 4.495 4.340 -0.000 0.000 0.225 39 L C 0.657 177.550 176.870 0.039 0.000 1.128 39 L CA -0.514 54.301 54.840 -0.041 0.000 0.868 39 L CB -0.499 41.382 42.059 -0.297 0.000 1.006 39 L HN 0.368 nan 8.230 nan 0.000 0.454 40 L N 1.343 122.613 121.223 0.079 0.000 2.640 40 L HA -0.115 4.225 4.340 -0.000 0.000 0.280 40 L C 0.466 177.209 176.870 -0.212 0.000 1.229 40 L CA 0.943 55.641 54.840 -0.236 0.000 0.919 40 L CB -0.158 41.802 42.059 -0.164 0.000 1.168 40 L HN 0.154 nan 8.230 nan 0.000 0.496 41 N N 3.641 122.173 118.700 -0.280 0.000 2.589 41 N HA 0.140 4.880 4.740 -0.000 0.000 0.232 41 N C 0.538 175.942 175.510 -0.176 0.000 1.015 41 N CA -0.447 52.498 53.050 -0.176 0.000 0.931 41 N CB 0.457 38.864 38.487 -0.133 0.000 1.150 41 N HN 0.676 nan 8.380 nan 0.000 0.512 42 K N 0.631 120.947 120.400 -0.140 0.000 2.283 42 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 42 K C 1.427 177.967 176.600 -0.101 0.000 1.048 42 K CA 1.217 57.431 56.287 -0.122 0.000 0.948 42 K CB 0.214 32.653 32.500 -0.101 0.000 0.742 42 K HN 0.506 nan 8.250 nan 0.000 0.458 43 T N 0.681 115.183 114.554 -0.087 0.000 2.746 43 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 43 T C 1.816 176.471 174.700 -0.075 0.000 1.039 43 T CA 1.444 63.502 62.100 -0.070 0.000 1.142 43 T CB -0.121 68.714 68.868 -0.055 0.000 0.866 43 T HN 0.190 nan 8.240 nan 0.000 0.444 44 R N 1.014 121.462 120.500 -0.087 0.000 2.062 44 R HA 0.078 4.418 4.340 -0.000 0.000 0.229 44 R C 2.242 178.478 176.300 -0.107 0.000 1.128 44 R CA 1.001 57.048 56.100 -0.088 0.000 0.960 44 R CB -1.067 29.176 30.300 -0.094 0.000 0.855 44 R HN 0.296 nan 8.270 nan 0.000 0.432 45 L N 1.004 122.143 121.223 -0.141 0.000 2.042 45 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 45 L C 2.243 179.046 176.870 -0.111 0.000 1.076 45 L CA 2.221 56.973 54.840 -0.146 0.000 0.749 45 L CB -0.919 41.036 42.059 -0.173 0.000 0.893 45 L HN 0.385 nan 8.230 nan 0.000 0.432 46 Q N -0.031 119.710 119.800 -0.098 0.000 2.152 46 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 46 Q C 2.320 178.270 176.000 -0.083 0.000 0.985 46 Q CA 2.397 58.149 55.803 -0.084 0.000 0.863 46 Q CB -0.249 28.445 28.738 -0.073 0.000 0.904 46 Q HN 0.609 nan 8.270 nan 0.000 0.422 47 K N -1.400 118.951 120.400 -0.081 0.000 2.128 47 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 47 K C 1.901 178.448 176.600 -0.088 0.000 1.050 47 K CA 0.701 56.940 56.287 -0.080 0.000 0.966 47 K CB 0.203 32.663 32.500 -0.066 0.000 0.759 47 K HN 0.157 nan 8.250 nan 0.000 0.454 48 Q N 0.844 120.594 119.800 -0.083 0.000 2.230 48 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 48 Q C 0.162 176.113 176.000 -0.082 0.000 0.963 48 Q CA 0.808 56.567 55.803 -0.075 0.000 0.866 48 Q CB -0.228 28.474 28.738 -0.060 0.000 0.931 48 Q HN 0.237 nan 8.270 nan 0.000 0.452 49 D N 1.987 122.332 120.400 -0.092 0.000 2.545 49 D HA 0.014 4.654 4.640 -0.000 0.000 0.227 49 D C -0.839 175.392 176.300 -0.115 0.000 1.150 49 D CA 0.049 53.995 54.000 -0.089 0.000 1.046 49 D CB -0.496 40.251 40.800 -0.089 0.000 1.098 49 D HN -0.079 nan 8.370 nan 0.000 0.502 50 N N 2.225 120.834 118.700 -0.151 0.000 2.483 50 N HA 0.176 4.915 4.740 -0.000 0.000 0.267 50 N C -0.182 175.099 175.510 -0.381 0.000 0.998 50 N CA -0.498 52.401 53.050 -0.252 0.000 0.918 50 N CB 0.777 39.084 38.487 -0.299 0.000 1.215 50 N HN 0.081 nan 8.380 nan 0.000 0.500 51 R N 2.250 122.556 120.500 -0.323 0.000 2.586 51 R HA 0.261 4.601 4.340 -0.000 0.000 0.306 51 R C -0.337 175.690 176.300 -0.456 0.000 1.079 51 R CA -0.254 55.663 56.100 -0.306 0.000 1.083 51 R CB -0.237 30.066 30.300 0.005 0.000 1.306 51 R HN 0.216 nan 8.270 nan 0.000 0.567 52 V N 1.976 121.468 119.914 -0.704 0.000 2.394 52 V HA 0.401 4.521 4.120 -0.000 0.000 0.282 52 V C -0.612 175.036 176.094 -0.743 0.000 1.031 52 V CA -0.363 61.643 62.300 -0.490 0.000 0.881 52 V CB 1.000 32.592 31.823 -0.384 0.000 0.982 52 V HN 0.062 nan 8.190 nan 0.000 0.451 53 F N 4.037 124.012 119.950 0.042 0.000 2.539 53 F HA 0.369 4.896 4.527 -0.000 0.000 0.328 53 F C 0.825 176.733 175.800 0.180 0.000 1.148 53 F CA -1.040 57.057 58.000 0.161 0.000 0.940 53 F CB 1.546 40.582 39.000 0.060 0.000 1.194 53 F HN 0.577 nan 8.300 nan 0.000 0.438 54 N N -0.475 118.456 118.700 0.386 0.000 2.515 54 N HA -0.017 4.723 4.740 -0.000 0.000 0.185 54 N C -0.191 175.349 175.510 0.050 0.000 1.109 54 N CA 0.293 53.410 53.050 0.112 0.000 0.903 54 N CB -0.022 38.418 38.487 -0.078 0.000 0.969 54 N HN 0.364 nan 8.380 nan 0.000 0.450 55 T N 0.964 115.566 114.554 0.080 0.000 3.068 55 T HA 0.460 4.810 4.350 -0.000 0.000 0.364 55 T C -0.617 174.110 174.700 0.047 0.000 1.161 55 T CA -0.761 61.360 62.100 0.034 0.000 1.155 55 T CB 0.930 69.794 68.868 -0.008 0.000 1.060 55 T HN 0.162 nan 8.240 nan 0.000 0.513 56 V N 0.605 120.545 119.914 0.044 0.000 3.001 56 V HA 0.913 5.033 4.120 -0.000 0.000 0.314 56 V C 0.231 176.335 176.094 0.016 0.000 1.099 56 V CA -1.325 60.989 62.300 0.022 0.000 0.989 56 V CB 1.635 33.483 31.823 0.041 0.000 1.040 56 V HN 0.584 nan 8.190 nan 0.000 0.434 57 V N 1.389 121.307 119.914 0.007 0.000 2.715 57 V HA 0.403 4.523 4.120 -0.000 0.000 0.299 57 V C 1.589 177.696 176.094 0.022 0.000 1.054 57 V CA 0.758 63.066 62.300 0.014 0.000 1.077 57 V CB 0.577 32.409 31.823 0.015 0.000 0.972 57 V HN 1.466 nan 8.190 nan 0.000 0.484 58 S N 2.716 118.431 115.700 0.025 0.000 2.383 58 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 58 S C 0.923 175.544 174.600 0.034 0.000 1.026 58 S CA 0.943 59.161 58.200 0.029 0.000 0.981 58 S CB -0.849 62.367 63.200 0.026 0.000 0.818 58 S HN 0.955 nan 8.310 nan 0.000 0.472 59 T N 3.403 117.979 114.554 0.036 0.000 2.869 59 T HA 0.359 4.709 4.350 -0.000 0.000 0.295 59 T C -0.553 174.175 174.700 0.047 0.000 0.987 59 T CA -0.521 61.605 62.100 0.044 0.000 1.109 59 T CB 0.817 69.713 68.868 0.048 0.000 0.932 59 T HN 0.220 nan 8.240 nan 0.000 0.518 60 D N 1.763 122.195 120.400 0.053 0.000 2.283 60 D HA 0.209 4.849 4.640 -0.000 0.000 0.248 60 D C -0.025 176.314 176.300 0.065 0.000 1.072 60 D CA -0.327 53.706 54.000 0.054 0.000 0.929 60 D CB 1.020 41.852 40.800 0.055 0.000 1.182 60 D HN 0.359 nan 8.370 nan 0.000 0.433 61 S N 0.783 116.519 115.700 0.060 0.000 3.483 61 S HA 0.264 4.734 4.470 -0.000 0.000 0.274 61 S C 0.146 174.788 174.600 0.070 0.000 1.289 61 S CA -0.634 57.605 58.200 0.065 0.000 0.938 61 S CB -0.426 62.806 63.200 0.055 0.000 1.453 61 S HN 0.420 nan 8.310 nan 0.000 0.494 62 T N 1.390 115.993 114.554 0.081 0.000 2.841 62 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 62 T C -2.957 171.794 174.700 0.085 0.000 0.991 62 T CA -2.283 59.865 62.100 0.080 0.000 0.966 62 T CB 2.164 71.082 68.868 0.082 0.000 0.962 62 T HN 0.151 nan 8.240 nan 0.000 0.438 63 P HA 0.395 nan 4.420 nan 0.000 0.281 63 P C -0.234 177.103 177.300 0.063 0.000 1.281 63 P CA -0.589 62.547 63.100 0.061 0.000 0.811 63 P CB 0.925 32.657 31.700 0.054 0.000 1.154 64 V N 0.744 120.699 119.914 0.068 0.000 2.740 64 V HA 0.142 4.262 4.120 -0.000 0.000 0.303 64 V C 1.290 177.437 176.094 0.090 0.000 1.054 64 V CA 0.408 62.755 62.300 0.078 0.000 1.106 64 V CB 0.254 32.127 31.823 0.082 0.000 0.957 64 V HN 0.788 nan 8.190 nan 0.000 0.486 65 T N 1.240 115.864 114.554 0.118 0.000 2.927 65 T HA 0.464 4.814 4.350 -0.000 0.000 0.281 65 T C -0.349 174.425 174.700 0.122 0.000 0.998 65 T CA -0.830 61.383 62.100 0.188 0.000 1.019 65 T CB 1.485 70.573 68.868 0.367 0.000 1.061 65 T HN 0.575 nan 8.240 nan 0.000 0.518 66 N N 0.710 119.469 118.700 0.098 0.000 2.533 66 N HA 0.150 4.890 4.740 -0.000 0.000 0.289 66 N C 0.635 175.975 175.510 -0.284 0.000 1.103 66 N CA -0.647 52.367 53.050 -0.059 0.000 0.877 66 N CB 2.171 40.666 38.487 0.014 0.000 1.419 66 N HN 0.925 nan 8.380 nan 0.000 0.517 67 Q N 2.243 121.642 119.800 -0.668 0.000 2.378 67 Q HA 0.050 4.390 4.340 -0.000 0.000 0.205 67 Q C -0.014 175.797 176.000 -0.316 0.000 0.954 67 Q CA 0.521 55.811 55.803 -0.855 0.000 0.901 67 Q CB 0.154 28.318 28.738 -0.957 0.000 0.981 67 Q HN 0.435 nan 8.270 nan 0.000 0.483 68 K N -0.092 120.194 120.400 -0.190 0.000 1.888 68 K HA -0.169 4.151 4.320 -0.000 0.000 0.330 68 K C -0.357 176.157 176.600 -0.143 0.000 1.719 68 K CA 1.436 57.639 56.287 -0.141 0.000 0.669 68 K CB -1.726 30.698 32.500 -0.126 0.000 0.941 68 K HN 0.298 nan 8.250 nan 0.000 0.795 69 S N 1.800 117.421 115.700 -0.132 0.000 4.087 69 S HA 0.274 4.744 4.470 -0.000 0.000 0.213 69 S C -0.024 174.531 174.600 -0.075 0.000 1.415 69 S CA 0.087 58.223 58.200 -0.106 0.000 0.893 69 S CB -0.325 62.818 63.200 -0.095 0.000 1.529 69 S HN 0.508 nan 8.310 nan 0.000 0.457 70 S N 0.181 115.838 115.700 -0.071 0.000 2.570 70 S HA 0.709 5.179 4.470 -0.000 0.000 0.270 70 S C 0.004 174.613 174.600 0.014 0.000 1.149 70 S CA -0.871 57.307 58.200 -0.037 0.000 0.837 70 S CB 1.372 64.474 63.200 -0.163 0.000 1.124 70 S HN 0.374 nan 8.310 nan 0.000 0.465 71 G N 0.276 109.137 108.800 0.102 0.000 4.084 71 G HA2 0.305 4.265 3.960 -0.000 0.000 0.293 71 G HA3 0.305 4.265 3.960 -0.000 0.000 0.293 71 G C 0.335 175.421 174.900 0.311 0.000 1.303 71 G CA -0.710 44.503 45.100 0.189 0.000 1.289 71 G HN 0.683 nan 8.290 nan 0.000 0.609 72 R N 0.329 120.938 120.500 0.182 0.000 2.388 72 R HA 0.239 4.579 4.340 -0.000 0.000 0.247 72 R C 2.371 178.801 176.300 0.217 0.000 0.931 72 R CA 0.352 56.569 56.100 0.195 0.000 1.082 72 R CB 0.443 30.769 30.300 0.043 0.000 1.135 72 R HN 0.341 nan 8.270 nan 0.000 0.525 73 A N 2.253 125.212 122.820 0.232 0.000 1.927 73 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 73 A C 1.812 179.471 177.584 0.126 0.000 1.185 73 A CA 1.610 53.696 52.037 0.081 0.000 0.639 73 A CB -0.830 18.110 19.000 -0.099 0.000 0.820 73 A HN 0.702 nan 8.150 nan 0.000 0.451 74 W N 0.022 121.366 121.300 0.073 0.000 2.342 74 W HA -0.106 4.554 4.660 0.000 0.000 0.297 74 W C 1.474 178.136 176.519 0.238 0.000 1.213 74 W CA 1.134 58.608 57.345 0.215 0.000 1.251 74 W CB -1.458 28.169 29.460 0.279 0.000 1.136 74 W HN 0.293 nan 8.180 nan 0.000 0.526 75 L N -0.626 120.274 121.223 -0.538 0.000 2.072 75 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 75 L C 2.739 179.457 176.870 -0.253 0.000 1.079 75 L CA 1.297 55.803 54.840 -0.556 0.000 0.752 75 L CB -0.985 40.684 42.059 -0.651 0.000 0.906 75 L HN -0.231 nan 8.230 nan 0.000 0.436 76 F N 0.272 120.091 119.950 -0.218 0.000 2.113 76 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 76 F C 2.643 178.373 175.800 -0.116 0.000 1.103 76 F CA 1.261 59.173 58.000 -0.147 0.000 1.248 76 F CB -0.862 38.059 39.000 -0.131 0.000 0.999 76 F HN -0.015 nan 8.300 nan 0.000 0.475 77 A N -0.060 122.800 122.820 0.067 0.000 1.902 77 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 77 A C 2.410 180.099 177.584 0.174 0.000 1.181 77 A CA 1.842 53.891 52.037 0.021 0.000 0.623 77 A CB -1.337 17.512 19.000 -0.251 0.000 0.818 77 A HN 0.309 nan 8.150 nan 0.000 0.443 78 A N -0.280 122.637 122.820 0.160 0.000 1.877 78 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 78 A C 2.445 179.901 177.584 -0.212 0.000 1.186 78 A CA 2.583 54.510 52.037 -0.184 0.000 0.620 78 A CB -1.367 16.928 19.000 -1.175 0.000 0.822 78 A HN 0.769 nan 8.150 nan 0.000 0.443 79 T N -2.484 111.959 114.554 -0.186 0.000 2.985 79 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 79 T C 1.601 176.289 174.700 -0.020 0.000 1.076 79 T CA 1.221 63.277 62.100 -0.072 0.000 1.135 79 T CB -0.457 68.329 68.868 -0.136 0.000 0.890 79 T HN 0.336 nan 8.240 nan 0.000 0.480 80 N N 1.368 120.059 118.700 -0.015 0.000 2.223 80 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 80 N C 1.949 177.495 175.510 0.060 0.000 1.016 80 N CA 1.058 54.123 53.050 0.026 0.000 0.863 80 N CB -0.426 38.082 38.487 0.035 0.000 0.983 80 N HN 0.630 nan 8.380 nan 0.000 0.429 81 Q N 0.510 120.355 119.800 0.075 0.000 2.046 81 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 81 Q C 1.929 177.986 176.000 0.096 0.000 0.975 81 Q CA 0.974 56.833 55.803 0.094 0.000 0.836 81 Q CB -0.001 28.812 28.738 0.125 0.000 0.896 81 Q HN 0.346 nan 8.270 nan 0.000 0.428 82 L N 0.649 121.937 121.223 0.107 0.000 2.179 82 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 82 L C 2.664 179.623 176.870 0.149 0.000 1.096 82 L CA 1.128 56.044 54.840 0.127 0.000 0.779 82 L CB -0.506 41.650 42.059 0.161 0.000 0.922 82 L HN 0.246 nan 8.230 nan 0.000 0.443 83 R N 0.084 120.690 120.500 0.177 0.000 2.200 83 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 83 R C 1.906 178.350 176.300 0.240 0.000 1.127 83 R CA 1.079 57.359 56.100 0.301 0.000 0.989 83 R CB -0.527 29.919 30.300 0.244 0.000 0.869 83 R HN 0.180 nan 8.270 nan 0.000 0.459 84 L N 1.939 123.248 121.223 0.144 0.000 2.191 84 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 84 L C 1.587 178.499 176.870 0.070 0.000 1.103 84 L CA 1.468 56.369 54.840 0.102 0.000 0.769 84 L CB -0.966 41.139 42.059 0.076 0.000 0.908 84 L HN 0.287 nan 8.230 nan 0.000 0.438 85 N N -0.876 117.861 118.700 0.061 0.000 2.216 85 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 85 N C 1.896 177.395 175.510 -0.018 0.000 1.017 85 N CA 1.190 54.252 53.050 0.021 0.000 0.861 85 N CB -0.105 38.391 38.487 0.016 0.000 0.986 85 N HN 0.199 nan 8.380 nan 0.000 0.428 86 V N 1.638 121.525 119.914 -0.045 0.000 2.346 86 V HA -0.083 4.037 4.120 -0.000 0.000 0.244 86 V C 2.508 178.488 176.094 -0.190 0.000 1.037 86 V CA 0.842 63.015 62.300 -0.211 0.000 1.029 86 V CB -0.627 30.860 31.823 -0.560 0.000 0.663 86 V HN 0.148 nan 8.190 nan 0.000 0.454 87 L N 1.050 122.235 121.223 -0.063 0.000 2.021 87 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 87 L C 2.776 179.650 176.870 0.006 0.000 1.074 87 L CA 2.336 57.187 54.840 0.019 0.000 0.760 87 L CB -0.624 41.504 42.059 0.115 0.000 0.889 87 L HN 0.595 nan 8.230 nan 0.000 0.433 88 S N -1.223 114.483 115.700 0.010 0.000 2.357 88 S HA -0.233 4.237 4.470 -0.000 0.000 0.221 88 S C 1.815 176.414 174.600 -0.002 0.000 1.031 88 S CA 1.090 59.297 58.200 0.012 0.000 0.982 88 S CB -0.419 62.792 63.200 0.018 0.000 0.853 88 S HN 0.483 nan 8.310 nan 0.000 0.458 89 E N 1.388 121.578 120.200 -0.016 0.000 2.077 89 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 89 E C 1.564 178.155 176.600 -0.015 0.000 0.989 89 E CA 1.154 57.548 56.400 -0.010 0.000 0.800 89 E CB -0.224 29.474 29.700 -0.003 0.000 0.746 89 E HN 0.596 nan 8.360 nan 0.000 0.452 90 L N 0.757 121.946 121.223 -0.057 0.000 2.611 90 L HA 0.136 4.476 4.340 -0.000 0.000 0.229 90 L C 0.553 177.405 176.870 -0.029 0.000 1.137 90 L CA -0.069 54.724 54.840 -0.080 0.000 0.901 90 L CB -0.671 41.252 42.059 -0.228 0.000 1.098 90 L HN 0.291 nan 8.230 nan 0.000 0.456 91 N N 1.719 120.419 118.700 -0.001 0.000 2.696 91 N HA -0.181 4.559 4.740 -0.000 0.000 0.256 91 N C -0.687 174.864 175.510 0.067 0.000 1.031 91 N CA -0.149 52.924 53.050 0.038 0.000 0.730 91 N CB -0.532 37.986 38.487 0.052 0.000 0.894 91 N HN 0.330 nan 8.380 nan 0.000 0.544 92 L N 0.939 122.196 121.223 0.057 0.000 2.322 92 L HA 0.266 4.606 4.340 -0.000 0.000 0.279 92 L C 1.603 178.543 176.870 0.115 0.000 1.036 92 L CA -0.696 54.204 54.840 0.100 0.000 0.807 92 L CB 1.539 43.653 42.059 0.093 0.000 1.226 92 L HN 0.180 nan 8.230 nan 0.000 0.433 93 K N 1.461 121.937 120.400 0.127 0.000 2.062 93 K HA 0.061 4.381 4.320 -0.000 0.000 0.205 93 K C -0.083 176.593 176.600 0.126 0.000 1.051 93 K CA 1.090 57.443 56.287 0.111 0.000 0.941 93 K CB 0.439 32.999 32.500 0.100 0.000 0.719 93 K HN 0.639 nan 8.250 nan 0.000 0.440 94 E N -0.625 119.671 120.200 0.160 0.000 2.292 94 E HA 0.286 4.636 4.350 -0.000 0.000 0.272 94 E C -1.757 175.006 176.600 0.271 0.000 0.881 94 E CA -0.713 55.790 56.400 0.171 0.000 0.754 94 E CB 1.949 31.725 29.700 0.127 0.000 1.201 94 E HN 0.039 nan 8.360 nan 0.000 0.425 95 F N 1.320 121.311 119.950 0.068 0.000 2.628 95 F HA 0.388 4.915 4.527 -0.000 0.000 0.309 95 F C -1.598 174.213 175.800 0.019 0.000 1.108 95 F CA -0.316 57.721 58.000 0.061 0.000 0.971 95 F CB 1.826 40.870 39.000 0.073 0.000 1.279 95 F HN 0.363 nan 8.300 nan 0.000 0.441 96 E N 5.059 124.575 120.200 -1.140 0.000 2.308 96 E HA 0.481 4.831 4.350 -0.000 0.000 0.275 96 E C -1.510 174.296 176.600 -1.324 0.000 0.890 96 E CA -0.874 54.963 56.400 -0.937 0.000 0.754 96 E CB 2.814 32.242 29.700 -0.453 0.000 1.207 96 E HN 0.576 nan 8.360 nan 0.000 0.426 97 L N 1.237 121.981 121.223 -0.797 0.000 2.399 97 L HA 0.265 4.605 4.340 -0.000 0.000 0.266 97 L C 0.565 177.207 176.870 -0.379 0.000 1.114 97 L CA -0.279 54.285 54.840 -0.459 0.000 0.804 97 L CB 1.357 43.355 42.059 -0.103 0.000 1.146 97 L HN 0.399 nan 8.230 nan 0.000 0.451 98 S N 0.711 116.235 115.700 -0.293 0.000 2.481 98 S HA 0.047 4.517 4.470 -0.000 0.000 0.282 98 S C 0.656 175.192 174.600 -0.106 0.000 1.243 98 S CA -0.433 57.660 58.200 -0.178 0.000 1.078 98 S CB 0.596 63.756 63.200 -0.066 0.000 0.916 98 S HN 0.610 nan 8.310 nan 0.000 0.495 99 Q N 4.329 123.983 119.800 -0.243 0.000 2.204 99 Q HA 0.221 4.561 4.340 -0.000 0.000 0.198 99 Q C 2.397 178.372 176.000 -0.042 0.000 0.946 99 Q CA 1.284 56.888 55.803 -0.332 0.000 0.859 99 Q CB -0.329 27.836 28.738 -0.956 0.000 0.946 99 Q HN 0.838 nan 8.270 nan 0.000 0.474 100 A N 0.011 122.855 122.820 0.040 0.000 1.933 100 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 100 A C 1.871 179.751 177.584 0.492 0.000 1.175 100 A CA 1.305 53.487 52.037 0.242 0.000 0.628 100 A CB -0.836 18.177 19.000 0.022 0.000 0.814 100 A HN 0.479 nan 8.150 nan 0.000 0.444 101 Y N 0.648 121.150 120.300 0.337 0.000 2.081 101 Y HA -0.238 4.312 4.550 0.000 0.000 0.280 101 Y C 1.996 177.968 175.900 0.120 0.000 1.163 101 Y CA 2.121 60.318 58.100 0.161 0.000 1.135 101 Y CB -0.410 38.073 38.460 0.039 0.000 0.970 101 Y HN 0.234 nan 8.280 nan 0.000 0.498 102 L N -1.541 119.816 121.223 0.224 0.000 2.083 102 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 102 L C 2.337 179.303 176.870 0.161 0.000 1.083 102 L CA 1.312 56.230 54.840 0.131 0.000 0.752 102 L CB -0.798 41.328 42.059 0.111 0.000 0.899 102 L HN 0.250 nan 8.230 nan 0.000 0.433 103 F N 0.519 120.500 119.950 0.051 0.000 2.095 103 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 103 F C 2.363 178.235 175.800 0.120 0.000 1.104 103 F CA 1.330 59.392 58.000 0.104 0.000 1.232 103 F CB -0.608 38.490 39.000 0.162 0.000 0.987 103 F HN -0.025 nan 8.300 nan 0.000 0.475 104 F N -0.263 119.670 119.950 -0.028 0.000 2.069 104 F HA -0.286 4.242 4.527 0.000 0.000 0.298 104 F C 2.143 177.778 175.800 -0.274 0.000 1.113 104 F CA 1.966 59.846 58.000 -0.200 0.000 1.214 104 F CB -0.990 37.857 39.000 -0.254 0.000 0.978 104 F HN -0.005 nan 8.300 nan 0.000 0.474 105 Y N 0.293 120.486 120.300 -0.179 0.000 2.242 105 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 105 Y C 2.330 178.087 175.900 -0.239 0.000 1.137 105 Y CA 1.472 59.337 58.100 -0.391 0.000 1.181 105 Y CB -1.301 36.602 38.460 -0.928 0.000 0.989 105 Y HN 0.218 nan 8.280 nan 0.000 0.527 106 D N 0.119 120.532 120.400 0.022 0.000 2.117 106 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 106 D C 2.163 178.427 176.300 -0.060 0.000 0.987 106 D CA 1.477 55.529 54.000 0.087 0.000 0.829 106 D CB -0.053 40.912 40.800 0.274 0.000 0.961 106 D HN 0.211 nan 8.370 nan 0.000 0.460 107 K N -0.703 119.535 120.400 -0.270 0.000 2.103 107 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 107 K C 2.088 178.473 176.600 -0.359 0.000 1.052 107 K CA 0.683 56.716 56.287 -0.424 0.000 0.945 107 K CB -0.174 31.833 32.500 -0.822 0.000 0.722 107 K HN 0.160 nan 8.250 nan 0.000 0.443 108 L N 1.625 122.630 121.223 -0.363 0.000 2.027 108 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 108 L C 1.937 178.786 176.870 -0.035 0.000 1.074 108 L CA 1.801 56.510 54.840 -0.218 0.000 0.745 108 L CB -0.354 41.579 42.059 -0.210 0.000 0.898 108 L HN 0.156 nan 8.230 nan 0.000 0.433 109 E N 0.042 120.250 120.200 0.015 0.000 2.110 109 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 109 E C 2.211 178.872 176.600 0.101 0.000 0.988 109 E CA 1.257 57.715 56.400 0.096 0.000 0.804 109 E CB -0.130 29.647 29.700 0.128 0.000 0.745 109 E HN 0.556 nan 8.360 nan 0.000 0.458 110 K N 0.499 120.912 120.400 0.022 0.000 2.057 110 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 110 K C 2.175 178.841 176.600 0.110 0.000 1.050 110 K CA 1.078 57.384 56.287 0.032 0.000 0.935 110 K CB -0.118 32.347 32.500 -0.058 0.000 0.715 110 K HN 0.036 nan 8.250 nan 0.000 0.439 111 A N 1.615 124.447 122.820 0.020 0.000 1.908 111 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 111 A C 1.915 179.620 177.584 0.202 0.000 1.181 111 A CA 2.127 54.196 52.037 0.053 0.000 0.627 111 A CB -0.765 18.212 19.000 -0.038 0.000 0.818 111 A HN 0.362 nan 8.150 nan 0.000 0.445 112 N N -1.654 117.149 118.700 0.172 0.000 2.120 112 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 112 N C 1.594 177.227 175.510 0.204 0.000 1.024 112 N CA 1.854 55.011 53.050 0.178 0.000 0.852 112 N CB -0.497 38.076 38.487 0.144 0.000 1.003 112 N HN 0.525 nan 8.380 nan 0.000 0.424 113 Y N -0.167 120.193 120.300 0.100 0.000 2.165 113 Y HA -0.232 4.317 4.550 -0.000 0.000 0.286 113 Y C 2.066 178.040 175.900 0.122 0.000 1.155 113 Y CA 1.957 60.109 58.100 0.087 0.000 1.164 113 Y CB -0.633 37.873 38.460 0.077 0.000 0.978 113 Y HN 0.207 nan 8.280 nan 0.000 0.513 114 F N 0.082 120.148 119.950 0.194 0.000 2.126 114 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 114 F C 1.828 177.654 175.800 0.044 0.000 1.096 114 F CA 1.757 59.826 58.000 0.115 0.000 1.255 114 F CB -0.622 38.438 39.000 0.100 0.000 0.997 114 F HN 0.016 nan 8.300 nan 0.000 0.479 115 L N 0.151 121.417 121.223 0.071 0.000 2.042 115 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 115 L C 2.218 178.978 176.870 -0.184 0.000 1.076 115 L CA 1.957 56.743 54.840 -0.090 0.000 0.749 115 L CB -0.992 41.106 42.059 0.065 0.000 0.893 115 L HN 0.199 nan 8.230 nan 0.000 0.432 116 D N -0.784 119.526 120.400 -0.150 0.000 2.097 116 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 116 D C 2.315 178.469 176.300 -0.244 0.000 0.989 116 D CA 1.022 54.906 54.000 -0.193 0.000 0.827 116 D CB 0.133 40.799 40.800 -0.224 0.000 0.966 116 D HN 0.167 nan 8.370 nan 0.000 0.456 117 Q N -0.129 119.495 119.800 -0.293 0.000 2.096 117 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 117 Q C 2.286 178.142 176.000 -0.240 0.000 0.982 117 Q CA 0.746 56.401 55.803 -0.246 0.000 0.850 117 Q CB -0.181 28.465 28.738 -0.153 0.000 0.901 117 Q HN 0.467 nan 8.270 nan 0.000 0.422 118 I N 0.090 120.436 120.570 -0.374 0.000 2.252 118 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 118 I C 2.416 178.415 176.117 -0.197 0.000 1.102 118 I CA 0.778 61.873 61.300 -0.342 0.000 1.385 118 I CB -1.049 36.635 38.000 -0.527 0.000 1.064 118 I HN -0.021 nan 8.210 nan 0.000 0.414 119 V N 1.327 121.132 119.914 -0.182 0.000 2.343 119 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 119 V C 2.567 178.599 176.094 -0.104 0.000 1.051 119 V CA 2.026 64.251 62.300 -0.123 0.000 1.036 119 V CB -0.852 30.904 31.823 -0.111 0.000 0.654 119 V HN 0.556 nan 8.190 nan 0.000 0.451 120 S N 0.447 116.076 115.700 -0.118 0.000 2.515 120 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 120 S C 1.580 176.136 174.600 -0.074 0.000 0.987 120 S CA 0.950 59.093 58.200 -0.095 0.000 0.936 120 S CB -0.254 62.881 63.200 -0.109 0.000 0.766 120 S HN 0.709 nan 8.310 nan 0.000 0.528 121 S N -0.348 115.306 115.700 -0.076 0.000 2.663 121 S HA 0.658 5.128 4.470 -0.000 0.000 0.243 121 S C 1.445 176.021 174.600 -0.039 0.000 1.009 121 S CA -0.008 58.165 58.200 -0.046 0.000 0.988 121 S CB 0.312 63.493 63.200 -0.031 0.000 0.896 121 S HN 0.549 nan 8.310 nan 0.000 0.502 122 A N 3.264 126.054 122.820 -0.050 0.000 2.024 122 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 122 A C 1.955 179.526 177.584 -0.023 0.000 1.164 122 A CA 1.634 53.648 52.037 -0.039 0.000 0.643 122 A CB -0.653 18.320 19.000 -0.045 0.000 0.806 122 A HN 0.777 nan 8.150 nan 0.000 0.451 123 D N -0.303 120.084 120.400 -0.021 0.000 2.371 123 D HA -0.083 4.557 4.640 -0.000 0.000 0.221 123 D C 0.566 176.864 176.300 -0.004 0.000 0.986 123 D CA 0.318 54.310 54.000 -0.013 0.000 0.899 123 D CB -0.251 40.540 40.800 -0.014 0.000 0.902 123 D HN 0.619 nan 8.370 nan 0.000 0.530 124 Q N 0.647 120.447 119.800 -0.001 0.000 2.214 124 Q HA 0.268 4.608 4.340 -0.000 0.000 0.251 124 Q C -0.758 175.248 176.000 0.011 0.000 0.936 124 Q CA -0.865 54.944 55.803 0.010 0.000 0.894 124 Q CB 1.438 30.189 28.738 0.021 0.000 1.252 124 Q HN -0.026 nan 8.270 nan 0.000 0.448 125 D N 0.344 120.752 120.400 0.014 0.000 2.423 125 D HA -0.077 4.563 4.640 -0.000 0.000 0.238 125 D C 0.644 176.955 176.300 0.018 0.000 1.142 125 D CA -0.059 53.949 54.000 0.012 0.000 0.884 125 D CB 0.682 41.488 40.800 0.009 0.000 1.199 125 D HN 0.443 nan 8.370 nan 0.000 0.438 126 I N 2.107 122.688 120.570 0.018 0.000 2.286 126 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 126 I C 1.202 177.335 176.117 0.027 0.000 1.115 126 I CA 1.528 62.843 61.300 0.025 0.000 1.392 126 I CB -0.312 37.702 38.000 0.023 0.000 1.065 126 I HN 0.488 nan 8.210 nan 0.000 0.418 127 D N -0.204 120.206 120.400 0.017 0.000 2.358 127 D HA 0.100 4.739 4.640 -0.000 0.000 0.224 127 D C 0.620 176.921 176.300 0.002 0.000 1.123 127 D CA 0.202 54.208 54.000 0.010 0.000 0.833 127 D CB -0.078 40.723 40.800 0.001 0.000 0.946 127 D HN 0.397 nan 8.370 nan 0.000 0.505 128 S N -1.132 114.576 115.700 0.013 0.000 2.584 128 S HA 0.120 4.590 4.470 -0.000 0.000 0.270 128 S C 1.433 176.033 174.600 0.000 0.000 1.346 128 S CA -0.691 57.513 58.200 0.006 0.000 1.018 128 S CB 1.851 65.070 63.200 0.031 0.000 0.899 128 S HN 0.177 nan 8.310 nan 0.000 0.542 129 R N -0.400 120.060 120.500 -0.066 0.000 2.081 129 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 129 R C 2.138 178.477 176.300 0.065 0.000 1.131 129 R CA 1.382 57.378 56.100 -0.174 0.000 0.960 129 R CB -0.534 29.389 30.300 -0.629 0.000 0.856 129 R HN 0.725 nan 8.270 nan 0.000 0.436 130 L N 0.277 121.645 121.223 0.241 0.000 2.005 130 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 130 L C 2.041 179.072 176.870 0.268 0.000 1.072 130 L CA 1.597 56.664 54.840 0.377 0.000 0.744 130 L CB -0.458 41.773 42.059 0.288 0.000 0.895 130 L HN -0.028 nan 8.230 nan 0.000 0.433 131 V N -0.297 119.716 119.914 0.165 0.000 2.407 131 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 131 V C 2.671 178.858 176.094 0.156 0.000 1.055 131 V CA 1.604 63.981 62.300 0.130 0.000 1.049 131 V CB -0.787 31.079 31.823 0.072 0.000 0.662 131 V HN 0.522 nan 8.190 nan 0.000 0.455 132 Q N -1.044 118.839 119.800 0.138 0.000 2.119 132 Q HA -0.182 4.158 4.340 -0.000 0.000 0.201 132 Q C 2.112 178.203 176.000 0.151 0.000 0.972 132 Q CA 1.712 57.583 55.803 0.113 0.000 0.847 132 Q CB -0.450 28.325 28.738 0.061 0.000 0.903 132 Q HN 0.781 nan 8.270 nan 0.000 0.433 133 Y N 1.051 121.417 120.300 0.110 0.000 2.293 133 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 133 Y C 2.003 178.003 175.900 0.166 0.000 1.137 133 Y CA 1.022 59.210 58.100 0.147 0.000 1.202 133 Y CB -0.125 38.485 38.460 0.249 0.000 0.990 133 Y HN 0.008 nan 8.280 nan 0.000 0.537 134 L N -0.722 120.726 121.223 0.376 0.000 2.093 134 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 134 L C 2.105 179.215 176.870 0.401 0.000 1.085 134 L CA 1.081 56.154 54.840 0.389 0.000 0.755 134 L CB -0.521 41.723 42.059 0.309 0.000 0.904 134 L HN 0.234 nan 8.230 nan 0.000 0.435 135 L N -0.682 120.720 121.223 0.299 0.000 2.478 135 L HA -0.045 4.295 4.340 -0.000 0.000 0.223 135 L C 2.688 179.560 176.870 0.003 0.000 1.140 135 L CA 0.339 55.299 54.840 0.199 0.000 0.842 135 L CB -0.593 41.566 42.059 0.166 0.000 0.953 135 L HN 0.195 nan 8.230 nan 0.000 0.452 136 A N 0.514 123.304 122.820 -0.050 0.000 1.855 136 A HA 0.141 4.461 4.320 -0.000 0.000 0.215 136 A C 1.511 179.002 177.584 -0.155 0.000 1.191 136 A CA 1.552 53.511 52.037 -0.130 0.000 0.613 136 A CB -0.244 18.620 19.000 -0.226 0.000 0.829 136 A HN 0.331 nan 8.150 nan 0.000 0.442 137 A N -1.472 121.240 122.820 -0.180 0.000 3.453 137 A HA 0.531 4.851 4.320 -0.000 0.000 0.262 137 A C -1.490 175.992 177.584 -0.170 0.000 1.026 137 A CA -0.291 51.643 52.037 -0.171 0.000 0.938 137 A CB 0.262 19.173 19.000 -0.148 0.000 1.246 137 A HN 0.231 nan 8.150 nan 0.000 0.546 138 P HA -0.167 nan 4.420 nan 0.000 0.217 138 P C 1.113 178.292 177.300 -0.201 0.000 1.148 138 P CA 2.232 65.185 63.100 -0.246 0.000 0.828 138 P CB -0.078 31.166 31.700 -0.761 0.000 0.783 139 T N -3.341 111.063 114.554 -0.251 0.000 3.176 139 T HA 0.142 4.492 4.350 -0.000 0.000 0.263 139 T C 0.542 175.134 174.700 -0.181 0.000 1.021 139 T CA -0.663 61.288 62.100 -0.248 0.000 0.905 139 T CB -0.801 67.843 68.868 -0.372 0.000 1.057 139 T HN 0.305 nan 8.240 nan 0.000 0.558 140 E N 1.141 121.269 120.200 -0.119 0.000 2.437 140 E HA -0.015 4.335 4.350 -0.000 0.000 0.263 140 E C -0.209 176.413 176.600 0.036 0.000 1.030 140 E CA -0.253 56.119 56.400 -0.047 0.000 0.934 140 E CB 0.562 30.230 29.700 -0.053 0.000 0.943 140 E HN 0.057 nan 8.360 nan 0.000 0.444 141 D N 2.688 123.177 120.400 0.149 0.000 2.178 141 D HA -0.004 4.636 4.640 -0.000 0.000 0.202 141 D C 1.011 177.560 176.300 0.415 0.000 0.974 141 D CA 1.212 55.432 54.000 0.366 0.000 0.841 141 D CB -0.616 40.440 40.800 0.427 0.000 0.953 141 D HN 0.603 nan 8.370 nan 0.000 0.478 142 G N -0.675 108.218 108.800 0.156 0.000 2.630 142 G HA2 0.418 4.378 3.960 -0.000 0.000 0.236 142 G HA3 0.418 4.378 3.960 -0.000 0.000 0.236 142 G C 0.442 174.920 174.900 -0.704 0.000 1.248 142 G CA 0.331 45.369 45.100 -0.104 0.000 0.844 142 G HN 0.380 nan 8.290 nan 0.000 0.588 143 G N -0.356 107.601 108.800 -1.406 0.000 2.578 143 G HA2 0.693 4.653 3.960 -0.000 0.000 0.302 143 G HA3 0.693 4.653 3.960 -0.000 0.000 0.302 143 G C -1.163 173.249 174.900 -0.813 0.000 1.243 143 G CA 0.158 44.264 45.100 -1.656 0.000 0.843 143 G HN 1.150 nan 8.290 nan 0.000 0.486 144 Q N -2.545 116.983 119.800 -0.453 0.000 2.707 144 Q HA 0.503 4.843 4.340 -0.000 0.000 0.307 144 Q C 0.071 176.265 176.000 0.324 0.000 0.934 144 Q CA -0.906 54.989 55.803 0.153 0.000 0.753 144 Q CB 0.803 29.650 28.738 0.181 0.000 1.478 144 Q HN 0.477 nan 8.270 nan 0.000 0.458 145 Y N 0.633 121.029 120.300 0.160 0.000 2.274 145 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 145 Y C 1.838 177.844 175.900 0.177 0.000 1.145 145 Y CA 2.533 60.669 58.100 0.061 0.000 1.203 145 Y CB 0.228 38.556 38.460 -0.219 0.000 0.984 145 Y HN 0.703 nan 8.280 nan 0.000 0.533 146 S N -0.369 115.451 115.700 0.201 0.000 2.387 146 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 146 S C 1.905 176.540 174.600 0.058 0.000 1.026 146 S CA 1.470 59.725 58.200 0.092 0.000 0.972 146 S CB -0.279 62.929 63.200 0.012 0.000 0.814 146 S HN 0.461 nan 8.310 nan 0.000 0.477 147 M N 0.129 119.782 119.600 0.088 0.000 2.296 147 M HA -0.008 4.472 4.480 -0.000 0.000 0.265 147 M C 1.878 178.360 176.300 0.303 0.000 1.064 147 M CA 1.189 56.558 55.300 0.116 0.000 1.109 147 M CB -0.327 32.259 32.600 -0.023 0.000 1.396 147 M HN 0.360 nan 8.290 nan 0.000 0.430 148 F N 1.070 121.150 119.950 0.217 0.000 2.163 148 F HA -0.087 4.439 4.527 -0.000 0.000 0.297 148 F C 1.701 177.432 175.800 -0.116 0.000 1.094 148 F CA 1.438 59.464 58.000 0.044 0.000 1.290 148 F CB -0.203 38.644 39.000 -0.256 0.000 1.017 148 F HN -0.061 nan 8.300 nan 0.000 0.483 149 L N 0.314 121.330 121.223 -0.344 0.000 2.141 149 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 149 L C 2.169 178.903 176.870 -0.227 0.000 1.094 149 L CA 0.824 55.447 54.840 -0.362 0.000 0.763 149 L CB -0.882 41.101 42.059 -0.127 0.000 0.908 149 L HN 0.171 nan 8.230 nan 0.000 0.437 150 N N 0.413 119.044 118.700 -0.116 0.000 2.069 150 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 150 N C 1.928 177.400 175.510 -0.063 0.000 1.031 150 N CA 1.352 54.364 53.050 -0.063 0.000 0.852 150 N CB -0.334 38.146 38.487 -0.011 0.000 1.018 150 N HN 0.277 nan 8.380 nan 0.000 0.423 151 L N 0.105 121.307 121.223 -0.035 0.000 2.056 151 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 151 L C 2.214 179.088 176.870 0.007 0.000 1.078 151 L CA 0.663 55.552 54.840 0.082 0.000 0.749 151 L CB -0.516 41.609 42.059 0.109 0.000 0.901 151 L HN -0.044 nan 8.230 nan 0.000 0.433 152 V N -0.066 119.711 119.914 -0.228 0.000 2.490 152 V HA -0.261 3.858 4.120 -0.000 0.000 0.250 152 V C 2.459 178.484 176.094 -0.115 0.000 1.061 152 V CA 1.639 63.818 62.300 -0.203 0.000 1.064 152 V CB -0.599 30.946 31.823 -0.462 0.000 0.670 152 V HN 0.413 nan 8.190 nan 0.000 0.461 153 K N 0.087 120.400 120.400 -0.145 0.000 2.097 153 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 153 K C 2.267 178.775 176.600 -0.154 0.000 1.050 153 K CA 1.477 57.692 56.287 -0.121 0.000 0.938 153 K CB -0.116 32.316 32.500 -0.113 0.000 0.718 153 K HN 0.358 nan 8.250 nan 0.000 0.442 154 K N -0.490 119.764 120.400 -0.243 0.000 2.211 154 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 154 K C 0.928 177.161 176.600 -0.613 0.000 1.052 154 K CA 0.870 56.861 56.287 -0.493 0.000 0.973 154 K CB 0.336 32.377 32.500 -0.765 0.000 0.766 154 K HN 0.083 nan 8.250 nan 0.000 0.466 155 Y N -0.569 119.671 120.300 -0.099 0.000 2.426 155 Y HA 0.293 4.843 4.550 -0.000 0.000 0.249 155 Y C 0.979 177.007 175.900 0.213 0.000 1.103 155 Y CA 0.110 58.187 58.100 -0.037 0.000 1.256 155 Y CB 1.020 39.339 38.460 -0.236 0.000 1.208 155 Y HN 0.238 nan 8.280 nan 0.000 0.519 156 G N 1.233 110.188 108.800 0.257 0.000 2.598 156 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 156 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 156 G C -0.975 174.117 174.900 0.320 0.000 1.302 156 G CA -0.197 45.052 45.100 0.249 0.000 0.903 156 G HN 0.159 nan 8.290 nan 0.000 0.575 157 L N -0.077 121.284 121.223 0.230 0.000 2.465 157 L HA 0.821 5.161 4.340 -0.000 0.000 0.257 157 L C 0.229 177.062 176.870 -0.062 0.000 0.988 157 L CA -1.017 53.899 54.840 0.126 0.000 0.827 157 L CB 2.239 44.452 42.059 0.255 0.000 1.397 157 L HN 1.006 nan 8.230 nan 0.000 0.410 158 I N -1.515 118.790 120.570 -0.441 0.000 3.095 158 I HA 0.694 4.864 4.170 -0.000 0.000 0.310 158 I C -2.826 172.823 176.117 -0.780 0.000 1.196 158 I CA -2.735 58.064 61.300 -0.836 0.000 0.985 158 I CB 2.345 39.677 38.000 -1.113 0.000 1.250 158 I HN 0.211 nan 8.210 nan 0.000 0.446 159 P HA 0.125 nan 4.420 nan 0.000 0.271 159 P C 0.004 176.894 177.300 -0.684 0.000 1.216 159 P CA -0.271 62.252 63.100 -0.960 0.000 0.771 159 P CB 0.841 31.513 31.700 -1.714 0.000 0.864 160 K N 2.822 122.888 120.400 -0.557 0.000 2.281 160 K HA -0.216 4.104 4.320 -0.000 0.000 0.203 160 K C 0.821 177.269 176.600 -0.253 0.000 1.046 160 K CA 1.440 57.512 56.287 -0.358 0.000 0.938 160 K CB -0.169 32.121 32.500 -0.350 0.000 0.737 160 K HN 0.368 nan 8.250 nan 0.000 0.458 161 D N 0.817 121.068 120.400 -0.248 0.000 2.221 161 D HA -0.164 4.476 4.640 -0.000 0.000 0.204 161 D C 1.615 177.870 176.300 -0.076 0.000 0.982 161 D CA 1.011 54.973 54.000 -0.064 0.000 0.857 161 D CB 0.073 40.983 40.800 0.183 0.000 0.934 161 D HN 0.327 nan 8.370 nan 0.000 0.475 162 L N -1.818 119.283 121.223 -0.203 0.000 2.446 162 L HA 0.058 4.398 4.340 -0.000 0.000 0.219 162 L C -0.054 176.816 176.870 0.000 0.000 1.116 162 L CA 0.109 54.862 54.840 -0.145 0.000 0.844 162 L CB 0.235 42.086 42.059 -0.346 0.000 0.970 162 L HN -0.035 nan 8.230 nan 0.000 0.457 163 Y N 0.026 120.208 120.300 -0.198 0.000 2.252 163 Y HA 0.505 5.055 4.550 -0.000 0.000 0.318 163 Y C -0.173 175.656 175.900 -0.117 0.000 1.220 163 Y CA -0.902 57.119 58.100 -0.131 0.000 1.207 163 Y CB 0.543 38.936 38.460 -0.112 0.000 1.244 163 Y HN -0.087 nan 8.280 nan 0.000 0.404 164 G N 2.117 110.734 108.800 -0.305 0.000 3.212 164 G HA2 0.238 4.198 3.960 -0.000 0.000 0.188 164 G HA3 0.238 4.198 3.960 -0.000 0.000 0.188 164 G C -0.714 174.026 174.900 -0.267 0.000 1.254 164 G CA -0.573 44.384 45.100 -0.238 0.000 0.957 164 G HN 0.368 nan 8.290 nan 0.000 0.596 165 D N 0.492 120.803 120.400 -0.149 0.000 2.413 165 D HA 0.176 4.816 4.640 -0.000 0.000 0.237 165 D C 2.227 178.465 176.300 -0.104 0.000 1.171 165 D CA -0.071 53.865 54.000 -0.106 0.000 0.839 165 D CB 0.384 41.161 40.800 -0.039 0.000 0.950 165 D HN 0.156 nan 8.370 nan 0.000 0.499 166 L N 0.422 121.564 121.223 -0.136 0.000 2.012 166 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 166 L C -1.046 175.779 176.870 -0.076 0.000 1.073 166 L CA 0.873 55.654 54.840 -0.098 0.000 0.748 166 L CB -1.361 40.634 42.059 -0.106 0.000 0.891 166 L HN 0.053 nan 8.230 nan 0.000 0.431 167 P HA -0.118 nan 4.420 nan 0.000 0.268 167 P C 0.048 177.344 177.300 -0.007 0.000 1.205 167 P CA 0.303 63.370 63.100 -0.054 0.000 0.771 167 P CB 0.286 31.929 31.700 -0.096 0.000 0.858 168 Y N 2.572 122.836 120.300 -0.061 0.000 2.139 168 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 168 Y C 2.041 177.944 175.900 0.005 0.000 1.179 168 Y CA 2.348 60.432 58.100 -0.026 0.000 1.161 168 Y CB -0.586 37.862 38.460 -0.020 0.000 0.970 168 Y HN 0.264 nan 8.280 nan 0.000 0.511 169 S N -0.717 115.013 115.700 0.050 0.000 2.507 169 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 169 S C 1.906 176.609 174.600 0.172 0.000 0.988 169 S CA 1.284 59.519 58.200 0.058 0.000 0.944 169 S CB -0.693 62.422 63.200 -0.142 0.000 0.762 169 S HN 0.797 nan 8.310 nan 0.000 0.526 170 T N 0.022 114.631 114.554 0.092 0.000 2.942 170 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 170 T C 1.795 176.445 174.700 -0.083 0.000 1.062 170 T CA 1.511 63.670 62.100 0.099 0.000 1.139 170 T CB -0.631 68.259 68.868 0.036 0.000 0.883 170 T HN 0.501 nan 8.240 nan 0.000 0.468 171 T N -1.425 113.046 114.554 -0.137 0.000 3.054 171 T HA 0.667 5.017 4.350 -0.000 0.000 0.255 171 T C 0.694 175.249 174.700 -0.242 0.000 1.035 171 T CA 0.004 61.995 62.100 -0.181 0.000 0.941 171 T CB 0.250 69.016 68.868 -0.169 0.000 1.026 171 T HN 0.557 nan 8.240 nan 0.000 0.533 172 A N 1.462 124.097 122.820 -0.308 0.000 3.307 172 A HA 0.600 4.919 4.320 -0.000 0.000 0.289 172 A C 1.069 178.609 177.584 -0.075 0.000 1.138 172 A CA -0.098 51.763 52.037 -0.294 0.000 0.860 172 A CB 0.050 18.674 19.000 -0.627 0.000 1.318 172 A HN 0.332 nan 8.150 nan 0.000 0.551 173 S N 0.207 115.959 115.700 0.087 0.000 2.522 173 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 173 S C 1.776 176.511 174.600 0.225 0.000 0.986 173 S CA 0.768 59.141 58.200 0.287 0.000 0.929 173 S CB -0.312 63.157 63.200 0.448 0.000 0.769 173 S HN 0.688 nan 8.310 nan 0.000 0.529 174 R N 1.747 122.326 120.500 0.131 0.000 2.096 174 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 174 R C 2.235 178.588 176.300 0.087 0.000 1.139 174 R CA 1.909 58.062 56.100 0.087 0.000 0.952 174 R CB -0.348 29.986 30.300 0.057 0.000 0.854 174 R HN 0.389 nan 8.270 nan 0.000 0.436 175 K N -0.090 120.391 120.400 0.135 0.000 2.057 175 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 175 K C 1.709 178.348 176.600 0.065 0.000 1.049 175 K CA 1.568 57.920 56.287 0.107 0.000 0.931 175 K CB -0.662 31.930 32.500 0.153 0.000 0.714 175 K HN 0.295 nan 8.250 nan 0.000 0.440 176 W N 1.914 123.103 121.300 -0.186 0.000 2.335 176 W HA -0.135 4.525 4.660 0.000 0.000 0.311 176 W C 1.459 177.771 176.519 -0.346 0.000 1.213 176 W CA 1.586 58.641 57.345 -0.483 0.000 1.274 176 W CB -0.844 28.382 29.460 -0.390 0.000 1.148 176 W HN 0.169 nan 8.180 nan 0.000 0.498 177 N N -0.182 118.457 118.700 -0.102 0.000 2.166 177 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 177 N C 2.005 177.397 175.510 -0.195 0.000 1.019 177 N CA 1.806 54.712 53.050 -0.240 0.000 0.856 177 N CB -1.012 37.396 38.487 -0.131 0.000 0.993 177 N HN 0.196 nan 8.380 nan 0.000 0.426 178 S N 0.655 116.289 115.700 -0.111 0.000 2.348 178 S HA 0.017 4.487 4.470 -0.000 0.000 0.221 178 S C 2.063 176.591 174.600 -0.121 0.000 1.033 178 S CA 0.675 58.816 58.200 -0.098 0.000 1.010 178 S CB -0.270 62.902 63.200 -0.046 0.000 0.891 178 S HN 0.215 nan 8.310 nan 0.000 0.442 179 L N 0.969 122.124 121.223 -0.113 0.000 2.012 179 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 179 L C 2.547 179.321 176.870 -0.160 0.000 1.073 179 L CA 1.356 56.133 54.840 -0.104 0.000 0.748 179 L CB -0.620 41.396 42.059 -0.071 0.000 0.891 179 L HN 0.349 nan 8.230 nan 0.000 0.431 180 L N -0.959 120.121 121.223 -0.239 0.000 2.083 180 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 180 L C 2.587 179.281 176.870 -0.295 0.000 1.083 180 L CA 1.437 56.106 54.840 -0.285 0.000 0.752 180 L CB -0.758 41.045 42.059 -0.426 0.000 0.899 180 L HN 0.275 nan 8.230 nan 0.000 0.433 181 T N -1.610 112.774 114.554 -0.284 0.000 2.857 181 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 181 T C 1.895 176.451 174.700 -0.240 0.000 1.048 181 T CA 1.654 63.579 62.100 -0.291 0.000 1.139 181 T CB -0.163 68.549 68.868 -0.260 0.000 0.874 181 T HN 0.312 nan 8.240 nan 0.000 0.455 182 T N 1.547 115.987 114.554 -0.189 0.000 2.788 182 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 182 T C 2.042 176.623 174.700 -0.199 0.000 1.044 182 T CA 1.214 63.224 62.100 -0.150 0.000 1.139 182 T CB -0.140 68.662 68.868 -0.110 0.000 0.867 182 T HN 0.201 nan 8.240 nan 0.000 0.454 183 K N 1.334 121.566 120.400 -0.280 0.000 2.062 183 K HA 0.146 4.466 4.320 -0.000 0.000 0.205 183 K C 2.035 178.252 176.600 -0.637 0.000 1.051 183 K CA 1.106 57.102 56.287 -0.485 0.000 0.941 183 K CB -0.743 31.456 32.500 -0.503 0.000 0.719 183 K HN 0.290 nan 8.250 nan 0.000 0.440 184 L N 0.178 121.155 121.223 -0.411 0.000 2.131 184 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 184 L C 2.436 179.336 176.870 0.051 0.000 1.092 184 L CA 1.312 56.042 54.840 -0.183 0.000 0.759 184 L CB -0.296 41.533 42.059 -0.384 0.000 0.903 184 L HN 0.180 nan 8.230 nan 0.000 0.435 185 R N -0.351 120.114 120.500 -0.058 0.000 2.115 185 R HA -0.156 4.184 4.340 -0.000 0.000 0.226 185 R C 2.219 178.574 176.300 0.092 0.000 1.100 185 R CA 1.009 57.149 56.100 0.066 0.000 0.980 185 R CB -0.108 30.187 30.300 -0.008 0.000 0.875 185 R HN 0.401 nan 8.270 nan 0.000 0.445 186 E N 0.296 120.502 120.200 0.010 0.000 2.047 186 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 186 E C 1.375 178.120 176.600 0.243 0.000 0.987 186 E CA 1.011 57.448 56.400 0.063 0.000 0.799 186 E CB 0.033 29.713 29.700 -0.033 0.000 0.752 186 E HN 0.144 nan 8.360 nan 0.000 0.449 187 F N 1.209 121.218 119.950 0.098 0.000 2.161 187 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 187 F C 2.542 178.403 175.800 0.100 0.000 1.089 187 F CA 0.893 58.955 58.000 0.104 0.000 1.282 187 F CB -1.424 37.657 39.000 0.134 0.000 1.010 187 F HN 0.131 nan 8.300 nan 0.000 0.485 188 A N -0.313 122.719 122.820 0.354 0.000 1.908 188 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 188 A C 2.287 179.936 177.584 0.107 0.000 1.181 188 A CA 1.934 54.079 52.037 0.179 0.000 0.627 188 A CB -0.898 18.251 19.000 0.249 0.000 0.818 188 A HN 0.435 nan 8.150 nan 0.000 0.445 189 E N -1.010 119.267 120.200 0.128 0.000 2.107 189 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 189 E C 1.954 178.599 176.600 0.074 0.000 0.982 189 E CA 1.442 57.892 56.400 0.085 0.000 0.809 189 E CB -0.101 29.648 29.700 0.081 0.000 0.756 189 E HN 0.557 nan 8.360 nan 0.000 0.459 190 T N 1.494 116.112 114.554 0.106 0.000 2.746 190 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 190 T C 1.893 176.612 174.700 0.032 0.000 1.039 190 T CA 0.984 63.130 62.100 0.076 0.000 1.142 190 T CB -0.150 68.781 68.868 0.105 0.000 0.866 190 T HN 0.138 nan 8.240 nan 0.000 0.444 191 L N 0.205 121.444 121.223 0.028 0.000 2.027 191 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 191 L C 2.936 179.797 176.870 -0.016 0.000 1.074 191 L CA 1.420 56.252 54.840 -0.012 0.000 0.745 191 L CB -0.368 41.674 42.059 -0.030 0.000 0.898 191 L HN 0.148 nan 8.230 nan 0.000 0.433 192 R N -0.910 119.586 120.500 -0.006 0.000 2.081 192 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 192 R C 2.249 178.548 176.300 -0.003 0.000 1.131 192 R CA 1.905 57.999 56.100 -0.010 0.000 0.960 192 R CB -0.611 29.688 30.300 -0.002 0.000 0.856 192 R HN 0.340 nan 8.270 nan 0.000 0.436 193 T N 0.784 115.342 114.554 0.008 0.000 2.708 193 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 193 T C 1.930 176.630 174.700 0.001 0.000 1.037 193 T CA 1.472 63.577 62.100 0.008 0.000 1.146 193 T CB -0.249 68.629 68.868 0.017 0.000 0.865 193 T HN 0.385 nan 8.240 nan 0.000 0.435 194 A N 0.965 123.783 122.820 -0.003 0.000 1.972 194 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 194 A C 2.187 179.762 177.584 -0.015 0.000 1.169 194 A CA 1.050 53.081 52.037 -0.010 0.000 0.635 194 A CB -0.743 18.247 19.000 -0.017 0.000 0.810 194 A HN 0.490 nan 8.150 nan 0.000 0.446 195 L N -1.251 119.961 121.223 -0.018 0.000 2.478 195 L HA -0.064 4.276 4.340 -0.000 0.000 0.223 195 L C 2.274 179.133 176.870 -0.017 0.000 1.140 195 L CA 0.769 55.596 54.840 -0.022 0.000 0.842 195 L CB -0.189 41.852 42.059 -0.030 0.000 0.953 195 L HN 0.329 nan 8.230 nan 0.000 0.452 196 K N -0.078 120.315 120.400 -0.012 0.000 2.103 196 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 196 K C 1.911 178.506 176.600 -0.009 0.000 1.052 196 K CA 1.133 57.415 56.287 -0.009 0.000 0.945 196 K CB 0.133 32.630 32.500 -0.004 0.000 0.722 196 K HN 0.204 nan 8.250 nan 0.000 0.443 197 E N 0.009 120.203 120.200 -0.009 0.000 2.030 197 E HA 0.008 4.358 4.350 -0.000 0.000 0.189 197 E C 0.407 177.000 176.600 -0.011 0.000 0.974 197 E CA 0.829 57.224 56.400 -0.008 0.000 0.807 197 E CB 0.399 30.095 29.700 -0.007 0.000 0.771 197 E HN 0.058 nan 8.360 nan 0.000 0.451 198 R N -0.316 120.176 120.500 -0.014 0.000 2.705 198 R HA 0.381 4.721 4.340 -0.000 0.000 0.246 198 R C -0.263 176.025 176.300 -0.020 0.000 1.142 198 R CA -0.391 55.699 56.100 -0.016 0.000 1.114 198 R CB 1.395 31.685 30.300 -0.017 0.000 1.256 198 R HN 0.045 nan 8.270 nan 0.000 0.536 199 S N -0.296 115.391 115.700 -0.021 0.000 2.654 199 S HA 0.373 4.843 4.470 -0.000 0.000 0.283 199 S C 1.140 175.723 174.600 -0.028 0.000 1.180 199 S CA -0.149 58.037 58.200 -0.024 0.000 1.021 199 S CB 1.687 64.874 63.200 -0.022 0.000 1.018 199 S HN 0.666 nan 8.310 nan 0.000 0.532 200 A N 1.732 124.532 122.820 -0.033 0.000 1.881 200 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 200 A C 1.091 178.653 177.584 -0.036 0.000 1.215 200 A CA 2.031 54.044 52.037 -0.039 0.000 0.648 200 A CB -1.117 17.857 19.000 -0.043 0.000 0.832 200 A HN 0.909 nan 8.150 nan 0.000 0.455 201 D N 0.238 120.619 120.400 -0.032 0.000 2.313 201 D HA 0.391 5.031 4.640 -0.000 0.000 0.239 201 D C -1.336 174.949 176.300 -0.025 0.000 1.142 201 D CA -0.032 53.951 54.000 -0.029 0.000 0.847 201 D CB 0.589 41.373 40.800 -0.027 0.000 1.082 201 D HN 0.324 nan 8.370 nan 0.000 0.480 202 D N 2.443 122.828 120.400 -0.025 0.000 2.414 202 D HA -0.033 4.607 4.640 -0.000 0.000 0.187 202 D C 0.609 176.895 176.300 -0.022 0.000 1.255 202 D CA -0.372 53.615 54.000 -0.022 0.000 0.825 202 D CB 1.191 41.979 40.800 -0.021 0.000 1.912 202 D HN 0.201 nan 8.370 nan 0.000 0.530 203 S N 2.762 118.450 115.700 -0.019 0.000 2.408 203 S HA -0.265 4.205 4.470 -0.000 0.000 0.241 203 S C 2.157 176.744 174.600 -0.022 0.000 1.080 203 S CA 1.704 59.892 58.200 -0.019 0.000 1.109 203 S CB -0.274 62.917 63.200 -0.015 0.000 0.966 203 S HN 0.668 nan 8.310 nan 0.000 0.449 204 I N 1.075 121.632 120.570 -0.021 0.000 2.118 204 I HA -0.225 3.945 4.170 -0.000 0.000 0.241 204 I C 2.091 178.189 176.117 -0.031 0.000 1.070 204 I CA 1.182 62.468 61.300 -0.023 0.000 1.327 204 I CB -0.524 37.464 38.000 -0.020 0.000 1.034 204 I HN 0.273 nan 8.210 nan 0.000 0.405 205 I N 0.247 120.798 120.570 -0.033 0.000 2.252 205 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 205 I C 2.652 178.742 176.117 -0.045 0.000 1.102 205 I CA 1.367 62.642 61.300 -0.041 0.000 1.385 205 I CB -1.159 36.818 38.000 -0.040 0.000 1.064 205 I HN 0.075 nan 8.210 nan 0.000 0.414 206 V N 0.736 120.628 119.914 -0.037 0.000 2.407 206 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 206 V C 2.539 178.611 176.094 -0.037 0.000 1.055 206 V CA 2.223 64.501 62.300 -0.036 0.000 1.049 206 V CB -1.155 30.651 31.823 -0.029 0.000 0.662 206 V HN 0.426 nan 8.190 nan 0.000 0.455 207 T N 0.235 114.767 114.554 -0.035 0.000 2.770 207 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 207 T C 1.897 176.566 174.700 -0.051 0.000 1.039 207 T CA 1.541 63.621 62.100 -0.035 0.000 1.142 207 T CB -0.303 68.549 68.868 -0.027 0.000 0.868 207 T HN 0.290 nan 8.240 nan 0.000 0.435 208 L N 1.440 122.627 121.223 -0.062 0.000 2.012 208 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 208 L C 2.457 179.249 176.870 -0.130 0.000 1.073 208 L CA 1.786 56.569 54.840 -0.094 0.000 0.748 208 L CB -0.449 41.559 42.059 -0.084 0.000 0.891 208 L HN 0.086 nan 8.230 nan 0.000 0.431 209 R N -0.715 119.726 120.500 -0.100 0.000 2.073 209 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 209 R C 2.316 178.569 176.300 -0.079 0.000 1.134 209 R CA 1.636 57.678 56.100 -0.097 0.000 0.952 209 R CB -0.447 29.815 30.300 -0.063 0.000 0.850 209 R HN 0.525 nan 8.270 nan 0.000 0.433 210 E N 0.916 121.084 120.200 -0.053 0.000 2.077 210 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 210 E C 1.949 178.532 176.600 -0.028 0.000 0.989 210 E CA 1.372 57.756 56.400 -0.028 0.000 0.800 210 E CB 0.138 29.827 29.700 -0.019 0.000 0.746 210 E HN 0.400 nan 8.360 nan 0.000 0.452 211 Q N -0.293 119.473 119.800 -0.057 0.000 2.124 211 Q HA -0.160 4.179 4.340 -0.000 0.000 0.202 211 Q C 2.226 178.171 176.000 -0.092 0.000 0.977 211 Q CA 1.584 57.355 55.803 -0.053 0.000 0.850 211 Q CB -0.089 28.606 28.738 -0.071 0.000 0.901 211 Q HN 0.363 nan 8.270 nan 0.000 0.429 212 M N 0.122 119.585 119.600 -0.228 0.000 2.117 212 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 212 M C 2.325 178.622 176.300 -0.005 0.000 1.065 212 M CA 1.477 56.540 55.300 -0.395 0.000 1.114 212 M CB -0.187 32.055 32.600 -0.597 0.000 1.361 212 M HN 0.235 nan 8.290 nan 0.000 0.408 213 Q N 0.102 119.918 119.800 0.026 0.000 2.124 213 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 213 Q C 2.119 178.223 176.000 0.174 0.000 0.977 213 Q CA 1.480 57.349 55.803 0.111 0.000 0.850 213 Q CB -0.008 28.773 28.738 0.073 0.000 0.901 213 Q HN 0.405 nan 8.270 nan 0.000 0.429 214 R N 0.162 120.747 120.500 0.141 0.000 2.075 214 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 214 R C 2.002 178.452 176.300 0.251 0.000 1.126 214 R CA 1.642 57.858 56.100 0.194 0.000 0.963 214 R CB -0.042 30.332 30.300 0.123 0.000 0.858 214 R HN 0.092 nan 8.270 nan 0.000 0.435 215 E N 0.648 120.980 120.200 0.220 0.000 2.106 215 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 215 E C 1.747 178.507 176.600 0.267 0.000 0.984 215 E CA 1.132 57.688 56.400 0.261 0.000 0.806 215 E CB -0.085 29.824 29.700 0.348 0.000 0.750 215 E HN 0.295 nan 8.360 nan 0.000 0.458 216 I N 0.363 121.107 120.570 0.290 0.000 2.252 216 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 216 I C 2.176 178.389 176.117 0.160 0.000 1.102 216 I CA 1.017 62.443 61.300 0.210 0.000 1.385 216 I CB -1.167 36.954 38.000 0.202 0.000 1.064 216 I HN 0.195 nan 8.210 nan 0.000 0.414 217 F N 1.953 121.985 119.950 0.136 0.000 2.186 217 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 217 F C 2.794 178.713 175.800 0.197 0.000 1.090 217 F CA 1.596 59.689 58.000 0.155 0.000 1.307 217 F CB -0.364 38.730 39.000 0.156 0.000 1.019 217 F HN -0.083 nan 8.300 nan 0.000 0.489 218 R N 0.465 121.046 120.500 0.134 0.000 2.080 218 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 218 R C 2.284 178.608 176.300 0.040 0.000 1.137 218 R CA 2.198 58.347 56.100 0.082 0.000 0.943 218 R CB -0.644 29.755 30.300 0.164 0.000 0.846 218 R HN 0.410 nan 8.270 nan 0.000 0.431 219 L N 0.100 121.396 121.223 0.122 0.000 2.131 219 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 219 L C 2.674 179.776 176.870 0.386 0.000 1.092 219 L CA 1.152 56.136 54.840 0.241 0.000 0.759 219 L CB -0.274 41.917 42.059 0.219 0.000 0.903 219 L HN 0.330 nan 8.230 nan 0.000 0.435 220 M N -0.451 119.284 119.600 0.225 0.000 2.132 220 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 220 M C 2.572 179.077 176.300 0.340 0.000 1.065 220 M CA 2.019 57.557 55.300 0.397 0.000 1.122 220 M CB -0.398 32.230 32.600 0.047 0.000 1.365 220 M HN 0.391 nan 8.290 nan 0.000 0.411 221 S N 0.470 116.152 115.700 -0.030 0.000 2.500 221 S HA -0.069 4.401 4.470 -0.000 0.000 0.239 221 S C 1.657 176.234 174.600 -0.038 0.000 0.989 221 S CA 0.779 58.936 58.200 -0.072 0.000 0.951 221 S CB -0.760 62.265 63.200 -0.291 0.000 0.759 221 S HN 0.478 nan 8.310 nan 0.000 0.523 222 L N -1.148 120.058 121.223 -0.029 0.000 2.179 222 L HA 0.165 4.505 4.340 -0.000 0.000 0.208 222 L C 1.792 178.363 176.870 -0.499 0.000 1.096 222 L CA 1.014 55.695 54.840 -0.265 0.000 0.779 222 L CB -0.352 41.484 42.059 -0.373 0.000 0.922 222 L HN 0.309 nan 8.230 nan 0.000 0.443 223 F N -1.392 118.404 119.950 -0.257 0.000 2.656 223 F HA 0.257 4.784 4.527 -0.000 0.000 0.291 223 F C 0.847 176.340 175.800 -0.512 0.000 1.122 223 F CA 0.269 57.934 58.000 -0.558 0.000 1.427 223 F CB 0.248 38.469 39.000 -1.298 0.000 1.125 223 F HN -0.112 nan 8.300 nan 0.000 0.583 224 M N -0.562 118.965 119.600 -0.121 0.000 2.520 224 M HA 0.254 4.733 4.480 -0.000 0.000 0.283 224 M C -1.477 174.835 176.300 0.019 0.000 1.237 224 M CA -0.838 54.454 55.300 -0.014 0.000 0.885 224 M CB 2.492 35.215 32.600 0.204 0.000 1.727 224 M HN -0.300 nan 8.290 nan 0.000 0.468 225 D N 1.617 121.987 120.400 -0.050 0.000 2.312 225 D HA 0.389 5.029 4.640 -0.000 0.000 0.248 225 D C -0.609 175.417 176.300 -0.456 0.000 1.086 225 D CA -0.274 53.661 54.000 -0.108 0.000 0.948 225 D CB 1.583 42.384 40.800 0.002 0.000 1.162 225 D HN 0.514 nan 8.370 nan 0.000 0.446 226 I N 1.306 121.603 120.570 -0.454 0.000 2.696 226 I HA 0.103 4.273 4.170 -0.000 0.000 0.284 226 I C -2.150 173.625 176.117 -0.571 0.000 1.129 226 I CA -1.568 59.286 61.300 -0.743 0.000 1.410 226 I CB 0.910 38.897 38.000 -0.021 0.000 1.399 226 I HN 0.042 nan 8.210 nan 0.000 0.579 227 P HA 0.006 nan 4.420 nan 0.000 0.267 227 P C -2.010 175.152 177.300 -0.230 0.000 1.201 227 P CA -0.655 62.015 63.100 -0.717 0.000 0.775 227 P CB -0.011 31.377 31.700 -0.520 0.000 0.854 228 P HA -0.087 nan 4.420 nan 0.000 0.220 228 P C 0.033 177.354 177.300 0.035 0.000 1.148 228 P CA 1.380 64.468 63.100 -0.021 0.000 0.803 228 P CB 0.120 31.819 31.700 -0.002 0.000 0.782 229 V N -3.819 116.134 119.914 0.064 0.000 2.914 229 V HA 0.479 4.599 4.120 -0.000 0.000 0.314 229 V C -0.146 176.062 176.094 0.190 0.000 1.084 229 V CA -1.267 61.113 62.300 0.133 0.000 0.963 229 V CB 1.666 33.605 31.823 0.192 0.000 1.025 229 V HN -0.154 nan 8.190 nan 0.000 0.432 230 Q N 2.066 121.972 119.800 0.177 0.000 2.249 230 Q HA 0.360 4.700 4.340 -0.000 0.000 0.226 230 Q C -1.837 174.292 176.000 0.213 0.000 0.983 230 Q CA -1.574 54.344 55.803 0.191 0.000 0.930 230 Q CB 1.230 30.043 28.738 0.125 0.000 1.193 230 Q HN 0.539 nan 8.270 nan 0.000 0.508 231 P HA -0.173 nan 4.420 nan 0.000 0.217 231 P C 0.107 177.489 177.300 0.136 0.000 1.148 231 P CA 1.406 64.621 63.100 0.191 0.000 0.828 231 P CB 0.280 32.036 31.700 0.093 0.000 0.783 232 N N -0.962 117.793 118.700 0.093 0.000 2.214 232 N HA 0.032 4.772 4.740 -0.000 0.000 0.214 232 N C 0.148 175.699 175.510 0.067 0.000 1.132 232 N CA 0.092 53.182 53.050 0.066 0.000 0.856 232 N CB 0.567 39.074 38.487 0.033 0.000 1.020 232 N HN 0.327 nan 8.380 nan 0.000 0.509 233 E N 1.280 121.539 120.200 0.098 0.000 2.216 233 E HA 0.137 4.487 4.350 -0.000 0.000 0.279 233 E C -0.472 176.186 176.600 0.097 0.000 0.997 233 E CA -0.424 56.031 56.400 0.092 0.000 0.817 233 E CB 1.136 30.901 29.700 0.109 0.000 1.096 233 E HN 0.091 nan 8.360 nan 0.000 0.393 234 Q N 2.503 122.332 119.800 0.047 0.000 2.373 234 Q HA 0.272 4.612 4.340 -0.000 0.000 0.255 234 Q C -0.668 175.378 176.000 0.077 0.000 0.980 234 Q CA -0.019 55.772 55.803 -0.020 0.000 0.882 234 Q CB 0.624 29.339 28.738 -0.037 0.000 1.249 234 Q HN 0.375 nan 8.270 nan 0.000 0.438 235 F N -2.123 117.862 119.950 0.058 0.000 2.613 235 F HA 0.695 5.222 4.527 -0.000 0.000 0.314 235 F C -0.712 175.140 175.800 0.086 0.000 1.075 235 F CA -1.222 56.809 58.000 0.050 0.000 0.945 235 F CB 1.221 40.224 39.000 0.004 0.000 1.310 235 F HN 0.379 nan 8.300 nan 0.000 0.467 236 T N -0.984 113.816 114.554 0.410 0.000 2.807 236 T HA 0.521 4.871 4.350 -0.000 0.000 0.279 236 T C -1.920 173.079 174.700 0.499 0.000 0.993 236 T CA -0.317 61.985 62.100 0.337 0.000 0.970 236 T CB 1.445 70.418 68.868 0.174 0.000 0.950 236 T HN 0.946 nan 8.240 nan 0.000 0.441 237 W N 3.332 124.811 121.300 0.299 0.000 2.554 237 W HA 0.552 5.212 4.660 0.000 0.000 0.324 237 W C -1.102 175.568 176.519 0.252 0.000 1.018 237 W CA -1.122 56.366 57.345 0.239 0.000 1.243 237 W CB 1.201 30.798 29.460 0.228 0.000 1.345 237 W HN 0.841 nan 8.180 nan 0.000 0.441 238 E N 5.728 125.838 120.200 -0.151 0.000 2.191 238 E HA 0.430 4.780 4.350 -0.000 0.000 0.278 238 E C -1.115 175.257 176.600 -0.381 0.000 0.972 238 E CA -0.812 55.425 56.400 -0.272 0.000 0.804 238 E CB 1.889 31.517 29.700 -0.120 0.000 1.110 238 E HN 0.439 nan 8.360 nan 0.000 0.394 239 Y N -1.626 118.373 120.300 -0.502 0.000 2.705 239 Y HA 0.643 5.193 4.550 -0.000 0.000 0.332 239 Y C -1.477 174.330 175.900 -0.155 0.000 1.221 239 Y CA -1.329 56.541 58.100 -0.384 0.000 1.059 239 Y CB 0.674 38.716 38.460 -0.696 0.000 1.298 239 Y HN 0.164 nan 8.280 nan 0.000 0.459 240 V N 2.365 122.326 119.914 0.078 0.000 2.555 240 V HA 0.379 4.499 4.120 -0.000 0.000 0.302 240 V C -0.645 175.595 176.094 0.243 0.000 1.038 240 V CA -0.627 61.710 62.300 0.062 0.000 0.887 240 V CB 1.310 33.162 31.823 0.048 0.000 0.991 240 V HN 0.908 nan 8.190 nan 0.000 0.434 241 D N 3.160 123.701 120.400 0.236 0.000 2.478 241 D HA 0.245 4.885 4.640 -0.000 0.000 0.274 241 D C 0.809 177.196 176.300 0.146 0.000 1.234 241 D CA -0.660 53.485 54.000 0.242 0.000 1.069 241 D CB 0.826 41.787 40.800 0.269 0.000 1.113 241 D HN 0.319 nan 8.370 nan 0.000 0.571 242 K N -1.066 119.406 120.400 0.120 0.000 2.209 242 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 242 K C 0.356 176.997 176.600 0.068 0.000 1.048 242 K CA 1.153 57.493 56.287 0.088 0.000 0.940 242 K CB -0.064 32.482 32.500 0.076 0.000 0.729 242 K HN 0.401 nan 8.250 nan 0.000 0.451 243 D N 0.636 121.078 120.400 0.070 0.000 2.336 243 D HA 0.024 4.664 4.640 -0.000 0.000 0.228 243 D C -0.101 176.217 176.300 0.029 0.000 1.120 243 D CA 0.245 54.273 54.000 0.047 0.000 0.839 243 D CB 0.434 41.262 40.800 0.046 0.000 0.932 243 D HN 0.087 nan 8.370 nan 0.000 0.509 244 K N -0.542 119.878 120.400 0.034 0.000 3.407 244 K HA -0.160 4.159 4.320 -0.000 0.000 0.312 244 K C 0.399 176.977 176.600 -0.036 0.000 1.302 244 K CA 0.576 56.868 56.287 0.007 0.000 0.931 244 K CB -0.696 31.804 32.500 -0.000 0.000 1.257 244 K HN -0.019 nan 8.250 nan 0.000 0.454 245 K N 1.816 122.189 120.400 -0.044 0.000 2.205 245 K HA 0.265 4.585 4.320 -0.000 0.000 0.279 245 K C 0.118 176.530 176.600 -0.313 0.000 1.027 245 K CA -0.457 55.723 56.287 -0.179 0.000 0.932 245 K CB 0.534 32.919 32.500 -0.192 0.000 1.032 245 K HN 0.068 nan 8.250 nan 0.000 0.466 246 I N 5.077 125.408 120.570 -0.398 0.000 2.472 246 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 246 I C 0.723 176.399 176.117 -0.736 0.000 1.016 246 I CA -0.153 60.886 61.300 -0.435 0.000 1.348 246 I CB 0.536 38.369 38.000 -0.278 0.000 1.417 246 I HN 0.527 nan 8.210 nan 0.000 0.521 247 H N 3.186 121.842 119.070 -0.690 0.000 2.985 247 H HA 0.543 5.099 4.556 -0.000 0.000 0.360 247 H C -0.871 174.064 175.328 -0.656 0.000 1.221 247 H CA -0.586 55.048 56.048 -0.690 0.000 1.121 247 H CB 2.564 31.752 29.762 -0.956 0.000 1.854 247 H HN 0.424 nan 8.280 nan 0.000 0.551 248 T N 2.044 116.483 114.554 -0.191 0.000 2.916 248 T HA 0.484 4.834 4.350 -0.000 0.000 0.298 248 T C -0.031 174.701 174.700 0.052 0.000 1.031 248 T CA -0.575 61.473 62.100 -0.086 0.000 0.993 248 T CB 1.401 70.246 68.868 -0.040 0.000 1.045 248 T HN 0.304 nan 8.240 nan 0.000 0.454 249 I N 2.408 123.070 120.570 0.152 0.000 2.465 249 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 249 I C -0.242 175.977 176.117 0.169 0.000 1.014 249 I CA -0.843 60.580 61.300 0.206 0.000 1.093 249 I CB 2.080 40.246 38.000 0.277 0.000 1.267 249 I HN 0.348 nan 8.210 nan 0.000 0.431 250 K N 5.036 125.479 120.400 0.072 0.000 2.265 250 K HA 0.653 4.973 4.320 -0.000 0.000 0.267 250 K C -0.957 175.541 176.600 -0.170 0.000 0.994 250 K CA -0.132 56.123 56.287 -0.053 0.000 0.860 250 K CB 1.516 34.010 32.500 -0.010 0.000 1.099 250 K HN 0.627 nan 8.250 nan 0.000 0.448 251 S N 1.597 116.939 115.700 -0.597 0.000 2.752 251 S HA 0.511 4.981 4.470 -0.000 0.000 0.284 251 S C -1.399 172.746 174.600 -0.758 0.000 1.189 251 S CA -0.644 57.252 58.200 -0.507 0.000 0.835 251 S CB 1.427 64.519 63.200 -0.180 0.000 1.192 251 S HN 0.725 nan 8.310 nan 0.000 0.506 252 T N -0.137 114.265 114.554 -0.254 0.000 2.932 252 T HA 0.631 4.981 4.350 -0.000 0.000 0.289 252 T C -2.441 172.418 174.700 0.264 0.000 1.039 252 T CA -1.837 60.256 62.100 -0.013 0.000 1.024 252 T CB 1.290 70.186 68.868 0.048 0.000 1.090 252 T HN 0.260 nan 8.240 nan 0.000 0.496 253 P HA -0.011 nan 4.420 nan 0.000 0.216 253 P C 1.630 179.107 177.300 0.295 0.000 1.153 253 P CA 0.911 64.218 63.100 0.345 0.000 0.858 253 P CB -0.012 31.840 31.700 0.252 0.000 0.789 254 L N -0.710 120.642 121.223 0.214 0.000 2.093 254 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 254 L C 2.582 179.534 176.870 0.137 0.000 1.085 254 L CA 1.419 56.347 54.840 0.147 0.000 0.755 254 L CB -0.749 41.360 42.059 0.082 0.000 0.904 254 L HN 0.038 nan 8.230 nan 0.000 0.435 255 E N -0.048 120.240 120.200 0.145 0.000 2.107 255 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 255 E C 2.175 178.885 176.600 0.182 0.000 0.982 255 E CA 0.887 57.355 56.400 0.113 0.000 0.809 255 E CB -0.039 29.710 29.700 0.082 0.000 0.756 255 E HN 0.371 nan 8.360 nan 0.000 0.459 256 F N 1.424 121.484 119.950 0.182 0.000 2.102 256 F HA -0.130 4.396 4.527 -0.000 0.000 0.298 256 F C 2.224 178.152 175.800 0.212 0.000 1.105 256 F CA 1.631 59.817 58.000 0.310 0.000 1.239 256 F CB -0.537 38.696 39.000 0.387 0.000 0.991 256 F HN 0.101 nan 8.300 nan 0.000 0.474 257 A N -1.035 121.946 122.820 0.269 0.000 1.927 257 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 257 A C 2.353 179.951 177.584 0.022 0.000 1.185 257 A CA 2.446 54.570 52.037 0.146 0.000 0.639 257 A CB -1.405 17.680 19.000 0.142 0.000 0.820 257 A HN 0.486 nan 8.150 nan 0.000 0.451 258 S N -1.202 114.495 115.700 -0.004 0.000 2.371 258 S HA -0.075 4.395 4.470 -0.000 0.000 0.219 258 S C 2.114 176.628 174.600 -0.143 0.000 1.040 258 S CA 1.413 59.581 58.200 -0.053 0.000 0.958 258 S CB -0.283 62.895 63.200 -0.036 0.000 0.860 258 S HN 0.580 nan 8.310 nan 0.000 0.487 259 K N -1.227 119.044 120.400 -0.215 0.000 2.057 259 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 259 K C 1.530 177.722 176.600 -0.681 0.000 1.050 259 K CA 1.639 57.660 56.287 -0.443 0.000 0.935 259 K CB -0.160 32.024 32.500 -0.526 0.000 0.715 259 K HN 0.499 nan 8.250 nan 0.000 0.439 260 Y N -1.175 118.874 120.300 -0.418 0.000 2.506 260 Y HA 0.287 4.836 4.550 -0.000 0.000 0.287 260 Y C 2.009 177.640 175.900 -0.448 0.000 1.147 260 Y CA 0.389 58.151 58.100 -0.564 0.000 1.241 260 Y CB -0.207 37.580 38.460 -1.121 0.000 1.279 260 Y HN 0.043 nan 8.280 nan 0.000 0.527 261 A N 0.198 122.840 122.820 -0.297 0.000 2.209 261 A HA -0.014 4.306 4.320 -0.000 0.000 0.212 261 A C 0.970 178.540 177.584 -0.023 0.000 1.158 261 A CA 0.786 52.778 52.037 -0.075 0.000 0.742 261 A CB -0.411 18.616 19.000 0.046 0.000 0.790 261 A HN 0.288 nan 8.150 nan 0.000 0.472 262 K N -2.448 117.910 120.400 -0.071 0.000 3.209 262 K HA -0.200 4.120 4.320 -0.000 0.000 0.289 262 K C -0.268 176.336 176.600 0.006 0.000 1.191 262 K CA 0.807 57.069 56.287 -0.042 0.000 0.851 262 K CB -2.506 29.977 32.500 -0.028 0.000 1.242 262 K HN 0.504 nan 8.250 nan 0.000 0.480 263 L N 1.998 123.240 121.223 0.030 0.000 2.281 263 L HA 0.351 4.691 4.340 -0.000 0.000 0.285 263 L C -0.219 176.673 176.870 0.036 0.000 1.074 263 L CA -0.099 54.782 54.840 0.068 0.000 0.817 263 L CB 1.026 43.157 42.059 0.121 0.000 1.168 263 L HN 0.079 nan 8.230 nan 0.000 0.434 264 D N 6.693 127.115 120.400 0.037 0.000 2.460 264 D HA 0.396 5.036 4.640 -0.000 0.000 0.232 264 D C -2.028 174.289 176.300 0.029 0.000 1.079 264 D CA -2.197 51.812 54.000 0.016 0.000 0.864 264 D CB 1.805 42.608 40.800 0.006 0.000 1.048 264 D HN 0.338 nan 8.370 nan 0.000 0.523 265 P HA -0.101 nan 4.420 nan 0.000 0.234 265 P C 0.942 178.248 177.300 0.010 0.000 1.162 265 P CA 0.760 63.866 63.100 0.010 0.000 0.759 265 P CB 0.184 31.863 31.700 -0.035 0.000 0.813 266 S N -2.607 113.095 115.700 0.002 0.000 2.535 266 S HA -0.002 4.468 4.470 -0.000 0.000 0.214 266 S C 1.620 176.207 174.600 -0.021 0.000 0.980 266 S CA 0.845 59.038 58.200 -0.010 0.000 0.907 266 S CB -1.136 62.056 63.200 -0.013 0.000 0.790 266 S HN 0.243 nan 8.310 nan 0.000 0.510 267 T N -1.175 113.375 114.554 -0.008 0.000 3.023 267 T HA 0.318 4.668 4.350 -0.000 0.000 0.249 267 T C -2.226 172.443 174.700 -0.052 0.000 1.050 267 T CA -0.418 61.664 62.100 -0.031 0.000 1.088 267 T CB -0.972 67.887 68.868 -0.015 0.000 0.946 267 T HN 0.291 nan 8.240 nan 0.000 0.480 268 P HA 0.443 nan 4.420 nan 0.000 0.275 268 P C -0.487 176.756 177.300 -0.096 0.000 1.227 268 P CA -0.168 62.915 63.100 -0.029 0.000 0.781 268 P CB 1.635 33.392 31.700 0.095 0.000 0.906 269 V N -0.518 119.285 119.914 -0.185 0.000 2.876 269 V HA 0.605 4.725 4.120 -0.000 0.000 0.312 269 V C -0.245 175.820 176.094 -0.049 0.000 1.085 269 V CA -0.865 61.294 62.300 -0.236 0.000 0.945 269 V CB 1.928 33.325 31.823 -0.710 0.000 1.017 269 V HN 0.374 nan 8.190 nan 0.000 0.428 270 S N 4.254 120.029 115.700 0.126 0.000 2.457 270 S HA 0.743 5.213 4.470 -0.000 0.000 0.289 270 S C -0.370 174.461 174.600 0.385 0.000 1.163 270 S CA -0.511 57.852 58.200 0.272 0.000 1.078 270 S CB 0.582 64.067 63.200 0.474 0.000 0.987 270 S HN 0.642 nan 8.310 nan 0.000 0.482 271 L N 4.895 126.275 121.223 0.262 0.000 2.329 271 L HA 0.696 5.035 4.340 -0.000 0.000 0.279 271 L C -0.161 176.781 176.870 0.120 0.000 1.014 271 L CA -0.864 54.109 54.840 0.222 0.000 0.814 271 L CB 1.167 43.330 42.059 0.173 0.000 1.257 271 L HN 0.612 nan 8.230 nan 0.000 0.424 272 I N -0.698 119.915 120.570 0.071 0.000 2.846 272 I HA 0.506 4.676 4.170 -0.000 0.000 0.307 272 I C -0.725 175.429 176.117 0.060 0.000 1.053 272 I CA -0.680 60.613 61.300 -0.012 0.000 1.050 272 I CB 2.308 40.202 38.000 -0.176 0.000 1.239 272 I HN 0.573 nan 8.210 nan 0.000 0.439 273 N N 2.988 121.723 118.700 0.058 0.000 2.706 273 N HA 0.166 4.906 4.740 -0.000 0.000 0.240 273 N C -1.607 174.011 175.510 0.180 0.000 1.039 273 N CA -0.161 52.947 53.050 0.096 0.000 0.888 273 N CB 0.845 39.291 38.487 -0.067 0.000 1.128 273 N HN 0.729 nan 8.380 nan 0.000 0.512 274 D N 4.214 124.757 120.400 0.238 0.000 2.462 274 D HA 0.351 4.991 4.640 -0.000 0.000 0.249 274 D C -1.898 174.476 176.300 0.124 0.000 1.117 274 D CA -2.233 51.883 54.000 0.192 0.000 0.900 274 D CB 1.709 42.621 40.800 0.186 0.000 1.039 274 D HN 0.295 nan 8.370 nan 0.000 0.516 275 P HA -0.050 nan 4.420 nan 0.000 0.226 275 P C 0.876 178.083 177.300 -0.155 0.000 1.146 275 P CA 0.686 63.755 63.100 -0.052 0.000 0.773 275 P CB 0.200 31.916 31.700 0.027 0.000 0.772 276 R N -2.008 118.405 120.500 -0.146 0.000 2.280 276 R HA 0.022 4.362 4.340 -0.000 0.000 0.207 276 R C 0.301 176.267 176.300 -0.556 0.000 1.043 276 R CA 0.617 56.527 56.100 -0.317 0.000 1.006 276 R CB -0.419 29.660 30.300 -0.368 0.000 0.885 276 R HN 0.439 nan 8.270 nan 0.000 0.467 277 H N -0.672 118.309 119.070 -0.149 0.000 2.797 277 H HA 0.301 4.857 4.556 -0.000 0.000 0.372 277 H C -2.389 172.770 175.328 -0.281 0.000 1.168 277 H CA -2.395 53.559 56.048 -0.156 0.000 1.163 277 H CB 1.652 31.362 29.762 -0.087 0.000 1.778 277 H HN -0.155 nan 8.280 nan 0.000 0.551 278 P HA -0.004 nan 4.420 nan 0.000 0.271 278 P C -0.947 176.285 177.300 -0.113 0.000 1.218 278 P CA -0.032 62.969 63.100 -0.164 0.000 0.780 278 P CB 0.688 32.358 31.700 -0.051 0.000 0.901 279 Y N 0.441 120.762 120.300 0.035 0.000 2.326 279 Y HA 0.381 4.931 4.550 0.000 0.000 0.333 279 Y C 2.070 177.976 175.900 0.011 0.000 1.240 279 Y CA 1.183 59.298 58.100 0.025 0.000 1.365 279 Y CB -0.051 38.422 38.460 0.021 0.000 1.289 279 Y HN 0.802 nan 8.280 nan 0.000 0.548 280 G N 0.991 109.899 108.800 0.179 0.000 2.175 280 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 280 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 280 G C 0.063 174.969 174.900 0.011 0.000 0.982 280 G CA -0.212 44.931 45.100 0.072 0.000 0.641 280 G HN 0.457 nan 8.290 nan 0.000 0.527 281 K N -0.360 120.051 120.400 0.019 0.000 2.098 281 K HA 0.787 5.107 4.320 -0.000 0.000 0.258 281 K C -0.073 176.490 176.600 -0.061 0.000 0.973 281 K CA -0.876 55.394 56.287 -0.029 0.000 0.898 281 K CB 1.060 33.550 32.500 -0.016 0.000 1.057 281 K HN 0.059 nan 8.250 nan 0.000 0.447 282 L N 3.177 124.337 121.223 -0.104 0.000 2.289 282 L HA 0.419 4.759 4.340 -0.000 0.000 0.285 282 L C -0.860 175.962 176.870 -0.080 0.000 1.049 282 L CA -0.339 54.428 54.840 -0.121 0.000 0.804 282 L CB 0.837 42.794 42.059 -0.171 0.000 1.195 282 L HN 0.492 nan 8.230 nan 0.000 0.428 283 I N 4.303 124.855 120.570 -0.030 0.000 2.404 283 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 283 I C -0.102 175.992 176.117 -0.038 0.000 0.992 283 I CA -0.362 60.906 61.300 -0.054 0.000 1.149 283 I CB 1.495 39.483 38.000 -0.019 0.000 1.315 283 I HN 0.442 nan 8.210 nan 0.000 0.446 284 K N 6.691 127.039 120.400 -0.086 0.000 2.345 284 K HA 0.573 4.893 4.320 -0.000 0.000 0.255 284 K C -1.328 175.203 176.600 -0.115 0.000 0.934 284 K CA -0.634 55.589 56.287 -0.106 0.000 0.801 284 K CB 1.269 33.711 32.500 -0.096 0.000 1.137 284 K HN 0.397 nan 8.250 nan 0.000 0.424 285 I N 3.530 124.023 120.570 -0.128 0.000 2.301 285 I HA 0.077 4.247 4.170 -0.000 0.000 0.292 285 I C 0.164 176.198 176.117 -0.139 0.000 1.046 285 I CA -0.505 60.718 61.300 -0.129 0.000 1.282 285 I CB 0.616 38.558 38.000 -0.096 0.000 1.409 285 I HN 0.761 nan 8.210 nan 0.000 0.484 286 D N 5.878 126.171 120.400 -0.178 0.000 2.455 286 D HA 0.064 4.703 4.640 -0.000 0.000 0.241 286 D C 1.072 177.286 176.300 -0.144 0.000 1.138 286 D CA 0.461 54.358 54.000 -0.170 0.000 0.877 286 D CB 0.616 41.275 40.800 -0.235 0.000 1.187 286 D HN 0.516 nan 8.370 nan 0.000 0.451 287 R N -0.277 120.180 120.500 -0.072 0.000 3.995 287 R HA -0.269 4.071 4.340 -0.000 0.000 0.445 287 R C 0.182 176.559 176.300 0.129 0.000 0.997 287 R CA 0.732 56.840 56.100 0.012 0.000 1.513 287 R CB -1.663 28.623 30.300 -0.023 0.000 2.145 287 R HN 0.444 nan 8.270 nan 0.000 0.533 288 L N 0.773 122.017 121.223 0.035 0.000 2.462 288 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 288 L C 0.679 177.533 176.870 -0.026 0.000 1.166 288 L CA 1.750 56.600 54.840 0.016 0.000 0.880 288 L CB 1.056 43.087 42.059 -0.047 0.000 1.142 288 L HN 0.273 nan 8.230 nan 0.000 0.473 289 G N 3.413 112.070 108.800 -0.238 0.000 2.428 289 G HA2 0.289 4.249 3.960 -0.000 0.000 0.304 289 G HA3 0.289 4.249 3.960 -0.000 0.000 0.304 289 G C -0.654 173.650 174.900 -0.993 0.000 1.303 289 G CA 0.106 44.890 45.100 -0.527 0.000 0.825 289 G HN 0.704 nan 8.290 nan 0.000 0.484 290 N N -2.497 115.727 118.700 -0.793 0.000 2.575 290 N HA 0.089 4.829 4.740 -0.000 0.000 0.258 290 N C 0.049 175.430 175.510 -0.214 0.000 1.019 290 N CA 0.577 53.318 53.050 -0.515 0.000 0.909 290 N CB 0.592 38.982 38.487 -0.162 0.000 1.728 290 N HN 0.503 nan 8.380 nan 0.000 0.604 291 V N 3.277 123.165 119.914 -0.042 0.000 2.385 291 V HA 0.260 4.380 4.120 -0.000 0.000 0.269 291 V C 0.168 176.417 176.094 0.259 0.000 1.043 291 V CA -0.887 61.485 62.300 0.119 0.000 0.906 291 V CB 0.748 32.611 31.823 0.066 0.000 0.995 291 V HN 0.311 nan 8.190 nan 0.000 0.467 292 L N 6.117 127.541 121.223 0.335 0.000 2.667 292 L HA 0.342 4.682 4.340 -0.000 0.000 0.278 292 L C 1.291 178.232 176.870 0.118 0.000 1.217 292 L CA 1.810 56.789 54.840 0.232 0.000 0.935 292 L CB -0.275 41.837 42.059 0.088 0.000 1.193 292 L HN 1.010 nan 8.230 nan 0.000 0.493 293 G N 2.567 111.429 108.800 0.103 0.000 2.162 293 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 293 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 293 G C 0.616 175.544 174.900 0.046 0.000 0.976 293 G CA 0.350 45.478 45.100 0.047 0.000 0.655 293 G HN 1.237 nan 8.290 nan 0.000 0.533 294 G N -0.683 108.161 108.800 0.073 0.000 2.553 294 G HA2 0.455 4.415 3.960 -0.000 0.000 0.278 294 G HA3 0.455 4.415 3.960 -0.000 0.000 0.278 294 G C -0.073 174.841 174.900 0.023 0.000 1.349 294 G CA 0.034 45.152 45.100 0.031 0.000 1.037 294 G HN 0.265 nan 8.290 nan 0.000 0.508 295 D N 0.260 120.661 120.400 0.002 0.000 2.443 295 D HA 0.362 5.002 4.640 -0.000 0.000 0.239 295 D C 0.739 177.034 176.300 -0.008 0.000 1.136 295 D CA 0.418 54.416 54.000 -0.003 0.000 0.879 295 D CB 1.262 42.057 40.800 -0.008 0.000 1.195 295 D HN 0.457 nan 8.370 nan 0.000 0.443 296 A N 1.849 124.660 122.820 -0.015 0.000 2.332 296 A HA 0.279 4.599 4.320 -0.000 0.000 0.258 296 A C 0.109 177.643 177.584 -0.084 0.000 1.087 296 A CA -0.612 51.404 52.037 -0.036 0.000 0.802 296 A CB 0.628 19.606 19.000 -0.036 0.000 1.042 296 A HN 0.378 nan 8.150 nan 0.000 0.489 297 V N 3.711 123.544 119.914 -0.135 0.000 2.405 297 V HA 0.181 4.301 4.120 -0.000 0.000 0.264 297 V C -0.204 175.680 176.094 -0.351 0.000 1.048 297 V CA 0.214 62.352 62.300 -0.271 0.000 0.966 297 V CB -0.319 31.338 31.823 -0.275 0.000 1.015 297 V HN 0.535 nan 8.190 nan 0.000 0.477 298 I N 5.764 126.122 120.570 -0.352 0.000 2.509 298 I HA 0.536 4.706 4.170 -0.000 0.000 0.293 298 I C -0.719 175.270 176.117 -0.213 0.000 1.020 298 I CA -0.787 60.386 61.300 -0.212 0.000 1.088 298 I CB 1.908 39.910 38.000 0.003 0.000 1.267 298 I HN 0.418 nan 8.210 nan 0.000 0.430 299 Y N 4.663 125.021 120.300 0.096 0.000 2.499 299 Y HA 0.546 5.096 4.550 -0.000 0.000 0.347 299 Y C -0.328 175.618 175.900 0.078 0.000 0.987 299 Y CA -1.178 56.999 58.100 0.129 0.000 1.044 299 Y CB 2.048 40.560 38.460 0.086 0.000 1.245 299 Y HN 0.362 nan 8.280 nan 0.000 0.461 300 L N 3.513 124.924 121.223 0.313 0.000 2.280 300 L HA 0.504 4.844 4.340 -0.000 0.000 0.287 300 L C -0.587 176.373 176.870 0.150 0.000 1.023 300 L CA -0.571 54.326 54.840 0.095 0.000 0.819 300 L CB 0.516 42.601 42.059 0.043 0.000 1.212 300 L HN 0.614 nan 8.230 nan 0.000 0.420 301 N N 3.804 122.579 118.700 0.126 0.000 2.452 301 N HA 0.382 5.122 4.740 -0.000 0.000 0.266 301 N C -1.169 174.482 175.510 0.235 0.000 1.175 301 N CA 0.128 53.298 53.050 0.199 0.000 0.945 301 N CB 0.608 39.219 38.487 0.206 0.000 1.063 301 N HN 0.451 nan 8.380 nan 0.000 0.472 302 V N 2.125 122.138 119.914 0.166 0.000 3.007 302 V HA 0.270 4.390 4.120 -0.000 0.000 0.311 302 V C -0.612 175.208 176.094 -0.456 0.000 1.120 302 V CA -1.032 61.240 62.300 -0.046 0.000 0.980 302 V CB 2.169 33.988 31.823 -0.006 0.000 1.033 302 V HN 0.775 nan 8.190 nan 0.000 0.429 303 D N 1.728 121.644 120.400 -0.806 0.000 2.344 303 D HA 0.107 4.747 4.640 -0.000 0.000 0.244 303 D C 0.770 176.842 176.300 -0.380 0.000 1.134 303 D CA -0.335 53.087 54.000 -0.964 0.000 0.930 303 D CB 0.510 40.762 40.800 -0.913 0.000 1.175 303 D HN 0.290 nan 8.370 nan 0.000 0.437 304 N N 0.520 119.051 118.700 -0.282 0.000 2.149 304 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 304 N C 1.363 176.853 175.510 -0.033 0.000 1.019 304 N CA 1.227 54.192 53.050 -0.142 0.000 0.857 304 N CB -0.253 38.158 38.487 -0.126 0.000 0.997 304 N HN 0.802 nan 8.380 nan 0.000 0.426 305 E N 0.030 120.197 120.200 -0.054 0.000 2.110 305 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 305 E C 1.166 177.771 176.600 0.008 0.000 0.988 305 E CA 1.352 57.750 56.400 -0.003 0.000 0.804 305 E CB 0.085 29.775 29.700 -0.017 0.000 0.745 305 E HN 0.242 nan 8.360 nan 0.000 0.458 306 T N 1.065 115.601 114.554 -0.030 0.000 2.812 306 T HA -0.082 4.268 4.350 -0.000 0.000 0.264 306 T C 1.691 176.414 174.700 0.038 0.000 1.042 306 T CA 0.601 62.698 62.100 -0.004 0.000 1.140 306 T CB -0.125 68.724 68.868 -0.032 0.000 0.870 306 T HN 0.053 nan 8.240 nan 0.000 0.445 307 L N 1.561 122.814 121.223 0.049 0.000 2.012 307 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 307 L C 2.699 179.694 176.870 0.207 0.000 1.073 307 L CA 1.587 56.508 54.840 0.136 0.000 0.748 307 L CB -1.228 40.909 42.059 0.130 0.000 0.891 307 L HN 0.185 nan 8.230 nan 0.000 0.431 308 S N -0.907 114.942 115.700 0.248 0.000 2.368 308 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 308 S C 1.919 176.580 174.600 0.103 0.000 1.030 308 S CA 1.194 59.524 58.200 0.217 0.000 0.999 308 S CB -0.152 63.203 63.200 0.258 0.000 0.844 308 S HN 0.411 nan 8.310 nan 0.000 0.459 309 K N 0.890 121.337 120.400 0.079 0.000 2.097 309 K HA 0.072 4.392 4.320 -0.000 0.000 0.205 309 K C 2.001 178.624 176.600 0.038 0.000 1.050 309 K CA 0.827 57.143 56.287 0.048 0.000 0.938 309 K CB -0.304 32.217 32.500 0.036 0.000 0.718 309 K HN 0.266 nan 8.250 nan 0.000 0.442 310 L N 0.555 121.805 121.223 0.044 0.000 2.046 310 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 310 L C 2.297 179.177 176.870 0.016 0.000 1.077 310 L CA 0.959 55.820 54.840 0.035 0.000 0.747 310 L CB -0.459 41.630 42.059 0.050 0.000 0.896 310 L HN 0.007 nan 8.230 nan 0.000 0.432 311 V N -0.792 119.119 119.914 -0.005 0.000 2.295 311 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 311 V C 2.402 178.488 176.094 -0.012 0.000 1.049 311 V CA 1.587 63.848 62.300 -0.065 0.000 1.024 311 V CB -0.289 31.376 31.823 -0.262 0.000 0.648 311 V HN 0.195 nan 8.190 nan 0.000 0.447 312 V N -0.067 119.861 119.914 0.023 0.000 2.343 312 V HA -0.292 3.827 4.120 -0.000 0.000 0.247 312 V C 2.437 178.536 176.094 0.008 0.000 1.051 312 V CA 2.340 64.654 62.300 0.022 0.000 1.036 312 V CB -0.709 31.124 31.823 0.017 0.000 0.654 312 V HN 0.552 nan 8.190 nan 0.000 0.451 313 K N -0.003 120.403 120.400 0.010 0.000 2.032 313 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 313 K C 2.443 179.046 176.600 0.006 0.000 1.048 313 K CA 1.660 57.951 56.287 0.008 0.000 0.927 313 K CB -0.146 32.361 32.500 0.012 0.000 0.712 313 K HN 0.305 nan 8.250 nan 0.000 0.441 314 R N 0.393 120.896 120.500 0.005 0.000 2.073 314 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 314 R C 2.466 178.768 176.300 0.004 0.000 1.134 314 R CA 1.603 57.706 56.100 0.004 0.000 0.952 314 R CB -0.339 29.962 30.300 0.002 0.000 0.850 314 R HN 0.227 nan 8.270 nan 0.000 0.433 315 L N 0.437 121.660 121.223 0.001 0.000 2.079 315 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 315 L C 2.426 179.298 176.870 0.003 0.000 1.081 315 L CA 1.474 56.315 54.840 0.001 0.000 0.752 315 L CB -0.377 41.682 42.059 0.000 0.000 0.896 315 L HN 0.276 nan 8.230 nan 0.000 0.433 316 Q N -0.587 119.214 119.800 0.002 0.000 2.224 316 Q HA -0.169 4.171 4.340 -0.000 0.000 0.203 316 Q C 1.540 177.543 176.000 0.004 0.000 0.970 316 Q CA 1.032 56.835 55.803 0.001 0.000 0.865 316 Q CB -0.156 28.581 28.738 -0.002 0.000 0.922 316 Q HN 0.505 nan 8.270 nan 0.000 0.445 317 N N 0.605 119.308 118.700 0.005 0.000 2.313 317 N HA -0.070 4.670 4.740 -0.000 0.000 0.207 317 N C -0.317 175.198 175.510 0.008 0.000 1.141 317 N CA -0.085 52.968 53.050 0.006 0.000 0.830 317 N CB 0.158 38.648 38.487 0.006 0.000 1.008 317 N HN 0.065 nan 8.380 nan 0.000 0.481 318 N N 0.948 119.654 118.700 0.009 0.000 2.754 318 N HA -0.171 4.568 4.740 -0.000 0.000 0.248 318 N C -1.622 173.897 175.510 0.016 0.000 1.093 318 N CA 1.054 54.111 53.050 0.013 0.000 0.699 318 N CB -1.081 37.414 38.487 0.014 0.000 1.016 318 N HN 0.431 nan 8.380 nan 0.000 0.552 319 K N -0.166 120.243 120.400 0.015 0.000 2.397 319 K HA 0.743 5.063 4.320 -0.000 0.000 0.253 319 K C -0.069 176.543 176.600 0.021 0.000 0.932 319 K CA -0.295 56.005 56.287 0.021 0.000 0.795 319 K CB 1.677 34.189 32.500 0.020 0.000 1.159 319 K HN 0.239 nan 8.250 nan 0.000 0.424 320 A N 1.886 124.725 122.820 0.032 0.000 2.327 320 A HA 0.505 4.825 4.320 -0.000 0.000 0.255 320 A C -0.382 177.231 177.584 0.048 0.000 1.099 320 A CA -0.358 51.699 52.037 0.035 0.000 0.801 320 A CB 0.488 19.516 19.000 0.048 0.000 1.062 320 A HN 0.412 nan 8.150 nan 0.000 0.496 321 V N 0.578 120.528 119.914 0.060 0.000 2.525 321 V HA 0.325 4.445 4.120 -0.000 0.000 0.299 321 V C -0.618 175.602 176.094 0.210 0.000 1.034 321 V CA -0.383 61.972 62.300 0.092 0.000 0.863 321 V CB 1.154 32.983 31.823 0.010 0.000 0.999 321 V HN 0.786 nan 8.190 nan 0.000 0.423 322 F N 7.444 127.428 119.950 0.056 0.000 2.484 322 F HA 0.702 5.229 4.527 -0.000 0.000 0.360 322 F C -0.491 175.428 175.800 0.198 0.000 1.101 322 F CA -0.594 57.453 58.000 0.079 0.000 1.251 322 F CB 0.533 39.521 39.000 -0.019 0.000 1.132 322 F HN 0.507 nan 8.300 nan 0.000 0.570 323 F N 3.345 123.112 119.950 -0.305 0.000 2.631 323 F HA 0.814 5.341 4.527 -0.000 0.000 0.308 323 F C -0.749 174.901 175.800 -0.250 0.000 1.097 323 F CA -1.380 56.557 58.000 -0.105 0.000 0.952 323 F CB 0.956 39.969 39.000 0.021 0.000 1.307 323 F HN 0.690 nan 8.300 nan 0.000 0.450 324 G N 0.735 109.505 108.800 -0.050 0.000 2.420 324 G HA2 0.664 4.624 3.960 -0.000 0.000 0.331 324 G HA3 0.664 4.624 3.960 -0.000 0.000 0.331 324 G C -1.477 173.516 174.900 0.156 0.000 1.168 324 G CA -0.454 44.590 45.100 -0.094 0.000 0.936 324 G HN 1.306 nan 8.290 nan 0.000 0.479 325 S N -0.448 115.355 115.700 0.172 0.000 2.625 325 S HA 0.372 4.842 4.470 -0.000 0.000 0.271 325 S C -0.894 174.007 174.600 0.501 0.000 1.161 325 S CA -0.882 57.561 58.200 0.405 0.000 0.820 325 S CB 1.424 64.915 63.200 0.485 0.000 1.137 325 S HN 0.801 nan 8.310 nan 0.000 0.470 326 H N 1.120 120.484 119.070 0.491 0.000 2.923 326 H HA 0.336 4.892 4.556 -0.000 0.000 0.251 326 H C -0.432 175.093 175.328 0.330 0.000 1.741 326 H CA -0.190 56.123 56.048 0.441 0.000 1.387 326 H CB -0.395 29.720 29.762 0.588 0.000 1.740 326 H HN 0.578 nan 8.280 nan 0.000 0.544 327 T N 5.330 120.149 114.554 0.443 0.000 2.869 327 T HA 0.122 4.471 4.350 -0.000 0.000 0.295 327 T C -1.931 172.888 174.700 0.199 0.000 0.987 327 T CA -1.191 61.071 62.100 0.269 0.000 1.109 327 T CB 1.419 70.391 68.868 0.173 0.000 0.932 327 T HN 0.579 nan 8.240 nan 0.000 0.518 328 P HA 0.270 nan 4.420 nan 0.000 0.239 328 P C -0.324 176.926 177.300 -0.082 0.000 1.880 328 P CA -0.575 62.562 63.100 0.062 0.000 1.088 328 P CB 0.292 32.023 31.700 0.052 0.000 1.721 329 K N 0.687 120.960 120.400 -0.211 0.000 2.447 329 K HA 0.051 4.371 4.320 -0.000 0.000 0.281 329 K C 0.361 176.831 176.600 -0.216 0.000 1.031 329 K CA -0.068 55.904 56.287 -0.524 0.000 1.019 329 K CB -0.278 31.740 32.500 -0.804 0.000 0.918 329 K HN 0.161 nan 8.250 nan 0.000 0.476 330 F N -0.415 119.415 119.950 -0.201 0.000 3.048 330 F HA -0.287 4.240 4.527 -0.000 0.000 0.269 330 F C 0.526 176.571 175.800 0.409 0.000 0.960 330 F CA 0.715 58.761 58.000 0.078 0.000 0.909 330 F CB -1.510 37.627 39.000 0.228 0.000 0.837 330 F HN 0.528 nan 8.300 nan 0.000 0.768 331 M N 1.029 120.839 119.600 0.350 0.000 2.190 331 M HA 0.443 4.923 4.480 -0.000 0.000 0.312 331 M C -0.828 175.774 176.300 0.503 0.000 0.990 331 M CA -0.637 54.908 55.300 0.409 0.000 0.927 331 M CB 1.369 34.144 32.600 0.292 0.000 1.571 331 M HN 0.044 nan 8.290 nan 0.000 0.427 332 D N 3.942 124.659 120.400 0.528 0.000 2.443 332 D HA 0.250 4.890 4.640 -0.000 0.000 0.221 332 D C 0.523 176.989 176.300 0.276 0.000 1.097 332 D CA -0.084 54.169 54.000 0.423 0.000 0.865 332 D CB 1.089 42.042 40.800 0.254 0.000 1.034 332 D HN 0.616 nan 8.370 nan 0.000 0.511 333 K N 2.604 123.185 120.400 0.301 0.000 2.148 333 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 333 K C 1.721 178.388 176.600 0.112 0.000 1.050 333 K CA 0.698 57.175 56.287 0.318 0.000 0.942 333 K CB 0.207 32.900 32.500 0.323 0.000 0.724 333 K HN 0.283 nan 8.250 nan 0.000 0.446 334 K N 1.062 121.512 120.400 0.084 0.000 2.032 334 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 334 K C 2.018 178.598 176.600 -0.033 0.000 1.048 334 K CA 2.124 58.428 56.287 0.028 0.000 0.927 334 K CB -0.036 32.485 32.500 0.035 0.000 0.712 334 K HN 0.270 nan 8.250 nan 0.000 0.441 335 T N -4.140 110.383 114.554 -0.053 0.000 3.037 335 T HA 0.213 4.563 4.350 -0.000 0.000 0.252 335 T C 1.250 175.826 174.700 -0.206 0.000 1.073 335 T CA 0.424 62.462 62.100 -0.103 0.000 1.091 335 T CB 0.428 69.244 68.868 -0.088 0.000 0.935 335 T HN 0.391 nan 8.240 nan 0.000 0.488 336 G N 0.913 109.524 108.800 -0.314 0.000 2.149 336 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.235 336 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.235 336 G C -0.103 174.620 174.900 -0.294 0.000 1.018 336 G CA -0.102 44.520 45.100 -0.797 0.000 0.728 336 G HN 0.711 nan 8.290 nan 0.000 0.508 337 V N 0.846 120.728 119.914 -0.053 0.000 2.427 337 V HA 0.701 4.821 4.120 -0.000 0.000 0.286 337 V C 0.577 176.746 176.094 0.124 0.000 1.034 337 V CA -0.231 62.086 62.300 0.029 0.000 0.893 337 V CB 1.690 33.493 31.823 -0.034 0.000 0.982 337 V HN 0.341 nan 8.190 nan 0.000 0.452 338 M N 4.837 124.468 119.600 0.051 0.000 2.023 338 M HA 0.474 4.953 4.480 -0.000 0.000 0.325 338 M C -1.165 175.112 176.300 -0.038 0.000 0.963 338 M CA -0.123 55.081 55.300 -0.161 0.000 0.928 338 M CB 1.069 33.305 32.600 -0.607 0.000 1.429 338 M HN 0.655 nan 8.290 nan 0.000 0.404 339 D N 2.347 122.904 120.400 0.261 0.000 2.890 339 D HA 0.328 4.968 4.640 -0.000 0.000 0.233 339 D C 0.317 176.864 176.300 0.411 0.000 1.306 339 D CA -0.469 53.713 54.000 0.303 0.000 0.929 339 D CB 1.293 42.166 40.800 0.122 0.000 1.512 339 D HN 0.548 nan 8.370 nan 0.000 0.568 340 I N 2.080 122.794 120.570 0.241 0.000 2.423 340 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 340 I C 1.282 177.242 176.117 -0.261 0.000 1.151 340 I CA 1.125 62.236 61.300 -0.315 0.000 1.421 340 I CB 0.109 37.962 38.000 -0.245 0.000 1.079 340 I HN 0.485 nan 8.210 nan 0.000 0.431 341 E N -0.016 120.198 120.200 0.024 0.000 2.501 341 E HA 0.038 4.388 4.350 -0.000 0.000 0.200 341 E C 1.547 178.212 176.600 0.107 0.000 1.016 341 E CA -0.166 56.281 56.400 0.079 0.000 0.921 341 E CB 0.453 30.176 29.700 0.037 0.000 1.034 341 E HN 0.260 nan 8.360 nan 0.000 0.468 342 L N 0.494 121.776 121.223 0.099 0.000 2.265 342 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 342 L C 0.321 176.961 176.870 -0.383 0.000 1.117 342 L CA 1.156 55.826 54.840 -0.284 0.000 0.782 342 L CB 0.130 41.746 42.059 -0.738 0.000 0.914 342 L HN 0.143 nan 8.230 nan 0.000 0.441 343 W N -0.515 120.892 121.300 0.178 0.000 2.520 343 W HA 0.260 4.920 4.660 0.000 0.000 0.323 343 W C 0.298 176.861 176.519 0.074 0.000 1.062 343 W CA -0.952 56.465 57.345 0.121 0.000 1.215 343 W CB 0.667 30.271 29.460 0.240 0.000 1.340 343 W HN -0.164 nan 8.180 nan 0.000 0.516 344 N N 2.369 121.125 118.700 0.093 0.000 3.243 344 N HA -0.015 4.725 4.740 -0.000 0.000 0.310 344 N C 0.695 176.201 175.510 -0.006 0.000 1.313 344 N CA 0.060 53.137 53.050 0.045 0.000 1.204 344 N CB -0.444 38.037 38.487 -0.010 0.000 1.483 344 N HN 0.282 nan 8.380 nan 0.000 0.553 345 Y N 0.451 120.878 120.300 0.212 0.000 2.274 345 Y HA -0.027 4.523 4.550 0.000 0.000 0.290 345 Y C -0.558 175.460 175.900 0.197 0.000 1.145 345 Y CA 0.953 59.180 58.100 0.211 0.000 1.203 345 Y CB -0.853 37.798 38.460 0.318 0.000 0.984 345 Y HN 0.367 nan 8.280 nan 0.000 0.533 346 P HA -0.165 nan 4.420 nan 0.000 0.220 346 P C 1.263 178.635 177.300 0.120 0.000 1.148 346 P CA 1.984 65.191 63.100 0.179 0.000 0.803 346 P CB -0.079 31.698 31.700 0.129 0.000 0.782 347 A N -0.090 122.781 122.820 0.085 0.000 2.121 347 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 347 A C 1.733 179.345 177.584 0.048 0.000 1.154 347 A CA 1.081 53.146 52.037 0.047 0.000 0.679 347 A CB -1.329 17.679 19.000 0.014 0.000 0.795 347 A HN 0.390 nan 8.150 nan 0.000 0.458 348 I N -5.104 115.510 120.570 0.073 0.000 3.889 348 I HA 0.536 4.706 4.170 -0.000 0.000 0.332 348 I C 0.949 177.139 176.117 0.121 0.000 1.493 348 I CA 0.222 61.564 61.300 0.070 0.000 1.158 348 I CB -0.252 37.771 38.000 0.039 0.000 1.117 348 I HN 0.199 nan 8.210 nan 0.000 0.411 349 G N 1.745 110.619 108.800 0.124 0.000 2.249 349 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.273 349 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.273 349 G C -0.247 174.749 174.900 0.161 0.000 1.036 349 G CA 0.487 45.654 45.100 0.111 0.000 0.824 349 G HN 0.697 nan 8.290 nan 0.000 0.504 350 Y N 1.481 121.842 120.300 0.101 0.000 2.402 350 Y HA 0.581 5.130 4.550 -0.000 0.000 0.332 350 Y C -0.140 175.831 175.900 0.118 0.000 0.960 350 Y CA -1.303 56.866 58.100 0.115 0.000 1.228 350 Y CB 0.640 39.221 38.460 0.203 0.000 1.120 350 Y HN 0.197 nan 8.280 nan 0.000 0.491 351 N N 6.473 125.058 118.700 -0.192 0.000 2.292 351 N HA 0.514 5.254 4.740 -0.000 0.000 0.303 351 N C -1.576 173.775 175.510 -0.266 0.000 1.140 351 N CA -0.679 52.295 53.050 -0.127 0.000 0.788 351 N CB 2.521 40.980 38.487 -0.047 0.000 1.361 351 N HN 0.617 nan 8.380 nan 0.000 0.489 352 L N 2.524 123.668 121.223 -0.132 0.000 2.417 352 L HA 0.354 4.694 4.340 -0.000 0.000 0.259 352 L C -1.153 175.688 176.870 -0.048 0.000 1.023 352 L CA -1.111 53.663 54.840 -0.111 0.000 0.901 352 L CB 1.479 43.528 42.059 -0.017 0.000 1.227 352 L HN 0.394 nan 8.230 nan 0.000 0.454 353 P HA -0.103 nan 4.420 nan 0.000 0.229 353 P C 0.463 177.737 177.300 -0.043 0.000 1.160 353 P CA 0.218 63.290 63.100 -0.048 0.000 0.777 353 P CB 0.486 32.151 31.700 -0.058 0.000 0.814 354 Q N 1.057 120.828 119.800 -0.049 0.000 2.269 354 Q HA -0.028 4.312 4.340 -0.000 0.000 0.300 354 Q C 0.043 176.031 176.000 -0.021 0.000 1.070 354 Q CA 0.152 55.926 55.803 -0.047 0.000 0.957 354 Q CB 0.403 29.111 28.738 -0.050 0.000 1.131 354 Q HN 0.179 nan 8.270 nan 0.000 0.377 355 Q N 2.511 122.296 119.800 -0.026 0.000 2.318 355 Q HA 0.025 4.365 4.340 -0.000 0.000 0.222 355 Q C 0.540 176.528 176.000 -0.020 0.000 1.003 355 Q CA 0.007 55.795 55.803 -0.024 0.000 0.936 355 Q CB 0.698 29.423 28.738 -0.021 0.000 1.204 355 Q HN 0.664 nan 8.270 nan 0.000 0.524 356 K N 0.822 121.196 120.400 -0.045 0.000 2.034 356 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 356 K C 1.735 178.350 176.600 0.025 0.000 1.051 356 K CA 1.804 58.064 56.287 -0.045 0.000 0.931 356 K CB -0.212 32.232 32.500 -0.094 0.000 0.715 356 K HN 0.642 nan 8.250 nan 0.000 0.446 357 A N 0.422 123.254 122.820 0.020 0.000 1.908 357 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 357 A C 2.180 179.799 177.584 0.058 0.000 1.181 357 A CA 2.281 54.332 52.037 0.023 0.000 0.627 357 A CB -0.644 18.346 19.000 -0.016 0.000 0.818 357 A HN 0.399 nan 8.150 nan 0.000 0.445 358 S N -0.816 114.928 115.700 0.073 0.000 2.387 358 S HA -0.090 4.380 4.470 -0.000 0.000 0.226 358 S C 2.038 176.767 174.600 0.213 0.000 1.026 358 S CA 0.991 59.285 58.200 0.157 0.000 0.972 358 S CB -0.268 62.964 63.200 0.054 0.000 0.814 358 S HN 0.584 nan 8.310 nan 0.000 0.477 359 R N 0.682 121.259 120.500 0.129 0.000 2.081 359 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 359 R C 2.129 178.526 176.300 0.162 0.000 1.131 359 R CA 1.264 57.456 56.100 0.154 0.000 0.960 359 R CB -0.534 29.835 30.300 0.116 0.000 0.856 359 R HN 0.417 nan 8.270 nan 0.000 0.436 360 I N 0.278 120.920 120.570 0.119 0.000 2.163 360 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 360 I C 2.564 178.698 176.117 0.028 0.000 1.081 360 I CA 1.303 62.630 61.300 0.045 0.000 1.353 360 I CB -0.319 37.700 38.000 0.031 0.000 1.054 360 I HN 0.113 nan 8.210 nan 0.000 0.407 361 R N 0.086 120.620 120.500 0.057 0.000 2.091 361 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 361 R C 1.652 177.883 176.300 -0.115 0.000 1.136 361 R CA 1.550 57.635 56.100 -0.025 0.000 0.959 361 R CB -0.411 29.892 30.300 0.006 0.000 0.856 361 R HN 0.337 nan 8.270 nan 0.000 0.437 362 Y N -0.185 120.146 120.300 0.051 0.000 2.496 362 Y HA 0.011 4.561 4.550 -0.000 0.000 0.313 362 Y C 0.465 176.469 175.900 0.173 0.000 1.184 362 Y CA 0.281 58.434 58.100 0.088 0.000 1.275 362 Y CB -0.443 38.054 38.460 0.062 0.000 1.103 362 Y HN 0.202 nan 8.280 nan 0.000 0.513 363 H N -0.277 118.833 119.070 0.067 0.000 3.080 363 H HA -0.220 4.335 4.556 -0.000 0.000 0.254 363 H C 1.427 176.806 175.328 0.085 0.000 1.179 363 H CA 1.215 57.293 56.048 0.050 0.000 1.144 363 H CB -0.983 28.802 29.762 0.038 0.000 1.261 363 H HN 0.537 nan 8.280 nan 0.000 0.333 364 E N 0.029 120.384 120.200 0.258 0.000 2.307 364 E HA 0.206 4.556 4.350 -0.000 0.000 0.195 364 E C 0.176 176.955 176.600 0.298 0.000 0.975 364 E CA 0.914 57.471 56.400 0.263 0.000 0.878 364 E CB 0.529 30.372 29.700 0.239 0.000 0.845 364 E HN 0.237 nan 8.360 nan 0.000 0.488 365 S N -0.696 115.116 115.700 0.188 0.000 2.541 365 S HA 0.740 5.210 4.470 -0.000 0.000 0.271 365 S C -1.624 172.857 174.600 -0.200 0.000 1.133 365 S CA -0.664 57.630 58.200 0.157 0.000 0.876 365 S CB 0.488 63.992 63.200 0.507 0.000 1.105 365 S HN 0.326 nan 8.310 nan 0.000 0.470 366 L N 0.662 121.545 121.223 -0.566 0.000 3.020 366 L HA 0.609 4.949 4.340 -0.000 0.000 0.273 366 L C -0.897 175.532 176.870 -0.735 0.000 1.018 366 L CA -1.224 53.072 54.840 -0.907 0.000 0.950 366 L CB 1.700 43.449 42.059 -0.517 0.000 1.510 366 L HN 0.740 nan 8.230 nan 0.000 0.404 367 M N 1.713 120.928 119.600 -0.642 0.000 2.228 367 M HA 0.342 4.822 4.480 -0.000 0.000 0.351 367 M C 0.296 176.578 176.300 -0.029 0.000 1.233 367 M CA 1.114 56.364 55.300 -0.084 0.000 1.129 367 M CB 0.984 33.573 32.600 -0.018 0.000 1.604 367 M HN 0.932 nan 8.290 nan 0.000 0.457 368 T N -0.444 114.181 114.554 0.118 0.000 3.080 368 T HA 0.249 4.599 4.350 -0.000 0.000 0.280 368 T C -0.317 174.519 174.700 0.227 0.000 0.926 368 T CA -0.265 61.916 62.100 0.135 0.000 0.883 368 T CB -0.144 68.834 68.868 0.183 0.000 1.194 368 T HN 0.862 nan 8.240 nan 0.000 0.541 369 H N 0.231 119.337 119.070 0.060 0.000 3.064 369 H HA 0.713 5.269 4.556 -0.000 0.000 0.352 369 H C -1.813 173.418 175.328 -0.161 0.000 1.260 369 H CA -0.147 55.898 56.048 -0.005 0.000 1.160 369 H CB 1.695 31.468 29.762 0.019 0.000 1.879 369 H HN 0.368 nan 8.280 nan 0.000 0.544 370 A N 4.413 126.815 122.820 -0.697 0.000 2.355 370 A HA 0.789 5.109 4.320 -0.000 0.000 0.317 370 A C -0.972 175.948 177.584 -1.108 0.000 1.094 370 A CA -0.598 50.916 52.037 -0.872 0.000 0.764 370 A CB 0.884 19.480 19.000 -0.672 0.000 1.230 370 A HN 0.658 nan 8.150 nan 0.000 0.448 371 M N 0.626 119.494 119.600 -1.219 0.000 2.948 371 M HA 0.568 5.047 4.480 -0.000 0.000 0.278 371 M C -1.629 174.345 176.300 -0.544 0.000 1.293 371 M CA -0.745 54.045 55.300 -0.850 0.000 0.777 371 M CB 2.036 34.200 32.600 -0.726 0.000 1.713 371 M HN 0.541 nan 8.290 nan 0.000 0.444 372 L N 1.221 122.382 121.223 -0.103 0.000 2.356 372 L HA 0.609 4.949 4.340 -0.000 0.000 0.277 372 L C -1.441 175.546 176.870 0.195 0.000 0.996 372 L CA -0.194 54.708 54.840 0.103 0.000 0.822 372 L CB 1.488 43.569 42.059 0.037 0.000 1.256 372 L HN 0.514 nan 8.230 nan 0.000 0.413 373 I N 4.142 124.809 120.570 0.162 0.000 2.337 373 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 373 I C 0.786 176.884 176.117 -0.031 0.000 1.046 373 I CA 0.057 61.334 61.300 -0.038 0.000 1.324 373 I CB 1.324 39.164 38.000 -0.267 0.000 1.409 373 I HN 0.797 nan 8.210 nan 0.000 0.494 374 T N 0.985 115.500 114.554 -0.064 0.000 3.044 374 T HA 0.491 4.841 4.350 -0.000 0.000 0.260 374 T C 0.407 175.044 174.700 -0.104 0.000 1.019 374 T CA -0.203 61.861 62.100 -0.060 0.000 0.921 374 T CB 0.441 69.283 68.868 -0.043 0.000 1.053 374 T HN 0.758 nan 8.240 nan 0.000 0.533 375 G N 0.091 108.793 108.800 -0.163 0.000 2.356 375 G HA2 0.509 4.469 3.960 -0.000 0.000 0.294 375 G HA3 0.509 4.469 3.960 -0.000 0.000 0.294 375 G C -1.202 173.584 174.900 -0.191 0.000 1.423 375 G CA -0.217 44.774 45.100 -0.181 0.000 0.806 375 G HN 1.068 nan 8.290 nan 0.000 0.527 376 C N -1.538 117.734 119.300 -0.047 0.000 3.295 376 C HA 0.886 5.346 4.460 -0.000 0.000 0.341 376 C C -1.206 173.913 174.990 0.216 0.000 1.418 376 C CA -1.090 57.938 59.018 0.016 0.000 1.240 376 C CB 1.051 28.681 27.740 -0.184 0.000 1.562 376 C HN 1.331 nan 8.230 nan 0.000 0.457 377 H N -0.041 119.044 119.070 0.025 0.000 2.800 377 H HA 0.700 5.256 4.556 -0.000 0.000 0.322 377 H C -1.032 174.240 175.328 -0.093 0.000 0.979 377 H CA -0.228 55.815 56.048 -0.008 0.000 1.277 377 H CB 1.490 31.219 29.762 -0.054 0.000 1.484 377 H HN 0.756 nan 8.280 nan 0.000 0.512 378 V N 5.067 124.774 119.914 -0.344 0.000 2.385 378 V HA 0.032 4.152 4.120 -0.000 0.000 0.269 378 V C 0.210 176.133 176.094 -0.286 0.000 1.043 378 V CA -0.654 61.501 62.300 -0.240 0.000 0.906 378 V CB 0.827 32.550 31.823 -0.167 0.000 0.995 378 V HN 0.858 nan 8.190 nan 0.000 0.467 379 D N 3.905 124.219 120.400 -0.143 0.000 2.412 379 D HA 0.000 4.640 4.640 -0.000 0.000 0.257 379 D C 1.285 177.535 176.300 -0.084 0.000 1.217 379 D CA 0.375 54.326 54.000 -0.081 0.000 0.897 379 D CB 0.826 41.614 40.800 -0.020 0.000 1.132 379 D HN 0.659 nan 8.370 nan 0.000 0.493 380 E N 1.620 121.771 120.200 -0.083 0.000 2.147 380 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 380 E C 1.509 178.087 176.600 -0.037 0.000 1.005 380 E CA 1.680 58.043 56.400 -0.061 0.000 0.810 380 E CB 0.074 29.748 29.700 -0.044 0.000 0.736 380 E HN 0.556 nan 8.360 nan 0.000 0.460 381 T N 0.090 114.628 114.554 -0.025 0.000 2.770 381 T HA -0.108 4.242 4.350 -0.000 0.000 0.258 381 T C 2.183 176.874 174.700 -0.016 0.000 1.039 381 T CA 1.392 63.483 62.100 -0.017 0.000 1.143 381 T CB -0.157 68.705 68.868 -0.010 0.000 0.866 381 T HN 0.254 nan 8.240 nan 0.000 0.428 382 S N 0.707 116.397 115.700 -0.016 0.000 2.470 382 S HA 0.112 4.582 4.470 -0.000 0.000 0.225 382 S C 1.095 175.685 174.600 -0.017 0.000 1.006 382 S CA 0.680 58.873 58.200 -0.012 0.000 0.934 382 S CB -0.357 62.839 63.200 -0.007 0.000 0.778 382 S HN 0.474 nan 8.310 nan 0.000 0.517 383 K N 0.114 120.496 120.400 -0.030 0.000 3.160 383 K HA -0.111 4.209 4.320 -0.000 0.000 0.280 383 K C -1.056 175.523 176.600 -0.035 0.000 1.154 383 K CA 0.586 56.850 56.287 -0.038 0.000 0.822 383 K CB -1.712 30.772 32.500 -0.027 0.000 1.239 383 K HN 0.550 nan 8.250 nan 0.000 0.489 384 L N 0.419 121.620 121.223 -0.036 0.000 2.354 384 L HA 0.587 4.927 4.340 -0.000 0.000 0.264 384 L C -2.175 174.662 176.870 -0.055 0.000 1.008 384 L CA -2.415 52.408 54.840 -0.027 0.000 0.819 384 L CB 1.742 43.800 42.059 -0.003 0.000 1.339 384 L HN -0.110 nan 8.230 nan 0.000 0.420 385 P HA 0.129 nan 4.420 nan 0.000 0.271 385 P C -0.075 177.137 177.300 -0.147 0.000 1.216 385 P CA -0.112 62.883 63.100 -0.176 0.000 0.771 385 P CB 1.406 32.937 31.700 -0.281 0.000 0.864 386 L N 2.403 123.543 121.223 -0.138 0.000 2.467 386 L HA 0.239 4.579 4.340 -0.000 0.000 0.213 386 L C 1.318 178.130 176.870 -0.097 0.000 1.053 386 L CA 0.472 55.274 54.840 -0.062 0.000 0.847 386 L CB -0.218 41.841 42.059 0.001 0.000 1.075 386 L HN 0.459 nan 8.230 nan 0.000 0.479 387 R N -1.445 118.944 120.500 -0.185 0.000 2.764 387 R HA 0.549 4.889 4.340 -0.000 0.000 0.270 387 R C -1.903 174.231 176.300 -0.278 0.000 1.014 387 R CA -0.801 55.237 56.100 -0.103 0.000 0.904 387 R CB 1.194 31.540 30.300 0.076 0.000 1.236 387 R HN -0.268 nan 8.270 nan 0.000 0.466 388 Y N -0.202 120.169 120.300 0.119 0.000 2.446 388 Y HA 0.472 5.022 4.550 -0.000 0.000 0.345 388 Y C -0.006 175.771 175.900 -0.204 0.000 0.984 388 Y CA -1.078 56.971 58.100 -0.085 0.000 1.058 388 Y CB 2.228 40.528 38.460 -0.267 0.000 1.220 388 Y HN 0.413 nan 8.280 nan 0.000 0.455 389 R N 2.206 122.406 120.500 -0.500 0.000 2.202 389 R HA 0.623 4.962 4.340 -0.000 0.000 0.334 389 R C -1.735 174.433 176.300 -0.221 0.000 1.036 389 R CA -0.335 55.341 56.100 -0.707 0.000 0.878 389 R CB 0.432 29.963 30.300 -1.281 0.000 1.067 389 R HN 0.577 nan 8.270 nan 0.000 0.457 390 V N 4.459 124.354 119.914 -0.032 0.000 2.417 390 V HA 0.219 4.339 4.120 -0.000 0.000 0.291 390 V C -0.118 176.028 176.094 0.086 0.000 1.024 390 V CA -0.699 61.649 62.300 0.081 0.000 0.861 390 V CB 1.537 33.478 31.823 0.196 0.000 0.985 390 V HN 0.765 nan 8.190 nan 0.000 0.436 391 E N 4.358 124.586 120.200 0.046 0.000 2.115 391 E HA 0.271 4.621 4.350 -0.000 0.000 0.282 391 E C -0.553 176.005 176.600 -0.071 0.000 0.987 391 E CA -0.432 55.981 56.400 0.021 0.000 0.797 391 E CB 0.857 30.567 29.700 0.016 0.000 1.086 391 E HN 0.689 nan 8.360 nan 0.000 0.397 392 N N 1.427 120.062 118.700 -0.108 0.000 2.502 392 N HA 0.220 4.960 4.740 -0.000 0.000 0.280 392 N C -0.730 174.636 175.510 -0.239 0.000 1.223 392 N CA -0.383 52.452 53.050 -0.357 0.000 0.966 392 N CB 1.561 39.663 38.487 -0.641 0.000 1.203 392 N HN 0.420 nan 8.380 nan 0.000 0.565 393 S N -0.182 115.293 115.700 -0.375 0.000 2.499 393 S HA 0.293 4.763 4.470 -0.000 0.000 0.238 393 S C -0.462 174.117 174.600 -0.036 0.000 1.205 393 S CA -0.703 57.387 58.200 -0.183 0.000 1.203 393 S CB -0.519 62.535 63.200 -0.243 0.000 0.954 393 S HN 0.530 nan 8.310 nan 0.000 0.484 394 W N 1.910 123.178 121.300 -0.054 0.000 2.926 394 W HA 0.599 5.259 4.660 -0.000 0.000 0.419 394 W C 1.013 177.523 176.519 -0.016 0.000 0.993 394 W CA -0.430 56.882 57.345 -0.054 0.000 2.025 394 W CB -0.339 29.111 29.460 -0.017 0.000 1.152 394 W HN 0.779 nan 8.180 nan 0.000 0.659 395 G N 1.995 110.902 108.800 0.179 0.000 2.699 395 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 395 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 395 G C 0.688 175.668 174.900 0.134 0.000 1.301 395 G CA -0.233 44.941 45.100 0.124 0.000 0.816 395 G HN 0.035 nan 8.290 nan 0.000 0.595 396 K N -0.274 120.184 120.400 0.097 0.000 2.525 396 K HA 0.027 4.347 4.320 -0.000 0.000 0.192 396 K C 0.615 177.264 176.600 0.083 0.000 1.029 396 K CA 1.818 58.158 56.287 0.089 0.000 1.029 396 K CB 0.165 32.706 32.500 0.068 0.000 0.814 396 K HN 0.463 nan 8.250 nan 0.000 0.503 397 D N 0.593 121.045 120.400 0.088 0.000 2.369 397 D HA 0.019 4.659 4.640 -0.000 0.000 0.211 397 D C -0.155 176.204 176.300 0.098 0.000 1.077 397 D CA 0.107 54.151 54.000 0.072 0.000 0.842 397 D CB 0.568 41.399 40.800 0.051 0.000 0.947 397 D HN 0.084 nan 8.370 nan 0.000 0.509 398 S N -0.290 115.513 115.700 0.171 0.000 2.562 398 S HA 0.493 4.963 4.470 -0.000 0.000 0.275 398 S C 0.975 175.677 174.600 0.170 0.000 1.281 398 S CA 0.303 58.662 58.200 0.265 0.000 1.045 398 S CB 0.825 64.337 63.200 0.519 0.000 0.962 398 S HN 0.414 nan 8.310 nan 0.000 0.503 399 G N 3.957 112.752 108.800 -0.009 0.000 2.582 399 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.288 399 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.288 399 G C -0.228 174.566 174.900 -0.177 0.000 1.247 399 G CA 0.509 45.364 45.100 -0.409 0.000 0.972 399 G HN 0.847 nan 8.290 nan 0.000 0.557 400 K N 1.272 121.567 120.400 -0.175 0.000 2.357 400 K HA 0.430 4.750 4.320 -0.000 0.000 0.251 400 K C -0.314 176.283 176.600 -0.006 0.000 1.069 400 K CA 0.299 56.547 56.287 -0.065 0.000 0.994 400 K CB -0.100 32.366 32.500 -0.057 0.000 1.411 400 K HN 0.488 nan 8.250 nan 0.000 0.450 401 D N 3.384 123.795 120.400 0.019 0.000 2.800 401 D HA -0.178 4.462 4.640 -0.000 0.000 0.232 401 D C 0.692 177.037 176.300 0.075 0.000 1.137 401 D CA 1.606 55.633 54.000 0.046 0.000 0.718 401 D CB -1.286 39.539 40.800 0.042 0.000 1.084 401 D HN 1.031 nan 8.370 nan 0.000 0.432 402 G N -2.002 106.861 108.800 0.106 0.000 2.234 402 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 402 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 402 G C 0.115 175.151 174.900 0.227 0.000 0.987 402 G CA 0.492 45.696 45.100 0.174 0.000 0.625 402 G HN 0.396 nan 8.290 nan 0.000 0.532 403 L N 0.067 121.383 121.223 0.155 0.000 2.343 403 L HA 0.841 5.181 4.340 -0.000 0.000 0.275 403 L C 0.031 176.979 176.870 0.129 0.000 1.056 403 L CA -1.570 53.377 54.840 0.178 0.000 0.804 403 L CB 1.000 43.117 42.059 0.095 0.000 1.203 403 L HN 0.133 nan 8.230 nan 0.000 0.440 404 Y N 0.669 120.988 120.300 0.032 0.000 2.598 404 Y HA 0.703 5.253 4.550 -0.000 0.000 0.340 404 Y C -0.296 175.646 175.900 0.069 0.000 1.038 404 Y CA -0.972 57.157 58.100 0.048 0.000 1.100 404 Y CB 2.169 40.646 38.460 0.027 0.000 1.281 404 Y HN 0.219 nan 8.280 nan 0.000 0.488 405 V N 4.324 124.359 119.914 0.202 0.000 2.531 405 V HA 0.597 4.717 4.120 -0.000 0.000 0.301 405 V C -1.249 174.945 176.094 0.166 0.000 1.034 405 V CA -0.697 61.739 62.300 0.226 0.000 0.865 405 V CB 1.431 33.412 31.823 0.263 0.000 0.995 405 V HN 0.823 nan 8.190 nan 0.000 0.424 406 M N 6.816 126.525 119.600 0.182 0.000 2.243 406 M HA 0.561 5.041 4.480 -0.000 0.000 0.324 406 M C 0.099 176.549 176.300 0.249 0.000 1.031 406 M CA -0.332 55.057 55.300 0.148 0.000 0.949 406 M CB 1.912 34.595 32.600 0.139 0.000 1.615 406 M HN 0.879 nan 8.290 nan 0.000 0.430 407 T N 0.845 115.541 114.554 0.238 0.000 2.860 407 T HA 0.107 4.457 4.350 -0.000 0.000 0.299 407 T C 0.693 175.612 174.700 0.365 0.000 1.045 407 T CA -0.334 61.912 62.100 0.244 0.000 1.071 407 T CB 1.217 70.208 68.868 0.205 0.000 0.985 407 T HN 0.827 nan 8.240 nan 0.000 0.537 408 Q N 1.067 121.037 119.800 0.284 0.000 2.096 408 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 408 Q C 2.090 178.305 176.000 0.359 0.000 0.982 408 Q CA 1.985 58.017 55.803 0.383 0.000 0.850 408 Q CB -0.456 28.408 28.738 0.210 0.000 0.901 408 Q HN 0.770 nan 8.270 nan 0.000 0.422 409 K N -0.889 119.662 120.400 0.253 0.000 2.097 409 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 409 K C 1.897 178.637 176.600 0.233 0.000 1.049 409 K CA 1.457 57.859 56.287 0.192 0.000 0.933 409 K CB -0.809 31.773 32.500 0.137 0.000 0.717 409 K HN 0.432 nan 8.250 nan 0.000 0.442 410 Y N -0.334 120.093 120.300 0.211 0.000 2.181 410 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 410 Y C 1.889 177.930 175.900 0.234 0.000 1.146 410 Y CA 1.802 60.058 58.100 0.260 0.000 1.164 410 Y CB -0.469 38.159 38.460 0.280 0.000 0.982 410 Y HN 0.152 nan 8.280 nan 0.000 0.515 411 F N 1.360 121.489 119.950 0.298 0.000 2.095 411 F HA -0.217 4.310 4.527 0.000 0.000 0.298 411 F C 2.074 177.853 175.800 -0.035 0.000 1.104 411 F CA 2.310 60.361 58.000 0.085 0.000 1.232 411 F CB -0.584 38.392 39.000 -0.039 0.000 0.987 411 F HN 0.155 nan 8.300 nan 0.000 0.475 412 E N -0.513 119.598 120.200 -0.149 0.000 2.106 412 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 412 E C 2.001 178.407 176.600 -0.324 0.000 0.984 412 E CA 1.389 57.629 56.400 -0.268 0.000 0.806 412 E CB -0.104 29.555 29.700 -0.069 0.000 0.750 412 E HN 0.482 nan 8.360 nan 0.000 0.458 413 E N -0.540 119.494 120.200 -0.275 0.000 2.251 413 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 413 E C 0.794 176.918 176.600 -0.794 0.000 0.964 413 E CA 0.658 56.797 56.400 -0.434 0.000 0.868 413 E CB 0.248 29.788 29.700 -0.267 0.000 0.828 413 E HN 0.355 nan 8.360 nan 0.000 0.481 414 Y N -0.472 119.501 120.300 -0.546 0.000 2.660 414 Y HA 0.223 4.773 4.550 -0.000 0.000 0.254 414 Y C 0.286 175.870 175.900 -0.526 0.000 1.176 414 Y CA -0.465 57.277 58.100 -0.597 0.000 1.195 414 Y CB 0.730 38.749 38.460 -0.736 0.000 1.190 414 Y HN -0.096 nan 8.280 nan 0.000 0.535 415 C N -0.342 118.632 119.300 -0.544 0.000 2.529 415 C HA 0.420 4.880 4.460 -0.000 0.000 0.329 415 C C 0.634 175.197 174.990 -0.712 0.000 1.194 415 C CA -0.391 58.454 59.018 -0.289 0.000 1.779 415 C CB 0.513 28.250 27.740 -0.005 0.000 2.322 415 C HN 0.466 nan 8.230 nan 0.000 0.500 416 F N 0.092 120.037 119.950 -0.008 0.000 2.831 416 F HA 0.210 4.737 4.527 0.000 0.000 0.334 416 F C 0.821 176.577 175.800 -0.073 0.000 1.071 416 F CA -0.233 57.723 58.000 -0.072 0.000 1.172 416 F CB 0.272 39.230 39.000 -0.071 0.000 1.054 416 F HN 0.671 nan 8.300 nan 0.000 0.572 417 Q N 1.077 120.973 119.800 0.161 0.000 2.472 417 Q HA 0.658 4.998 4.340 -0.000 0.000 0.281 417 Q C -1.229 174.931 176.000 0.268 0.000 0.997 417 Q CA -1.107 54.785 55.803 0.148 0.000 0.828 417 Q CB 2.829 31.620 28.738 0.090 0.000 1.443 417 Q HN 0.253 nan 8.270 nan 0.000 0.390 418 I N -1.985 118.737 120.570 0.253 0.000 3.074 418 I HA 0.871 5.041 4.170 -0.000 0.000 0.310 418 I C -1.219 175.016 176.117 0.196 0.000 1.153 418 I CA -1.459 60.013 61.300 0.286 0.000 0.993 418 I CB 2.443 40.584 38.000 0.235 0.000 1.237 418 I HN 0.445 nan 8.210 nan 0.000 0.443 419 V N 3.844 123.828 119.914 0.117 0.000 2.487 419 V HA 0.681 4.801 4.120 -0.000 0.000 0.298 419 V C -0.016 176.015 176.094 -0.105 0.000 1.028 419 V CA -0.421 61.801 62.300 -0.130 0.000 0.860 419 V CB 1.668 33.117 31.823 -0.623 0.000 0.991 419 V HN 0.711 nan 8.190 nan 0.000 0.427 420 V N 1.021 120.880 119.914 -0.091 0.000 3.141 420 V HA 0.738 4.858 4.120 -0.000 0.000 0.312 420 V C -0.894 175.153 176.094 -0.078 0.000 1.157 420 V CA -0.931 61.336 62.300 -0.054 0.000 1.041 420 V CB 2.463 34.285 31.823 -0.001 0.000 1.071 420 V HN 0.639 nan 8.190 nan 0.000 0.441 421 D N 0.765 121.136 120.400 -0.049 0.000 2.256 421 D HA 0.366 5.006 4.640 -0.000 0.000 0.250 421 D C 1.040 177.306 176.300 -0.057 0.000 1.093 421 D CA 0.006 53.976 54.000 -0.050 0.000 0.882 421 D CB 2.312 43.099 40.800 -0.022 0.000 1.185 421 D HN 0.742 nan 8.370 nan 0.000 0.437 422 I N 2.528 123.042 120.570 -0.094 0.000 2.315 422 I HA -0.316 3.854 4.170 -0.000 0.000 0.251 422 I C 1.312 177.420 176.117 -0.015 0.000 1.125 422 I CA 1.394 62.641 61.300 -0.087 0.000 1.392 422 I CB 0.044 37.968 38.000 -0.125 0.000 1.065 422 I HN 0.325 nan 8.210 nan 0.000 0.424 423 N N 0.017 118.709 118.700 -0.012 0.000 2.515 423 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 423 N C 1.153 176.670 175.510 0.011 0.000 1.109 423 N CA 0.337 53.390 53.050 0.005 0.000 0.903 423 N CB 0.125 38.613 38.487 0.002 0.000 0.969 423 N HN 0.465 nan 8.380 nan 0.000 0.450 424 E N 0.238 120.444 120.200 0.010 0.000 2.442 424 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 424 E C 0.029 176.646 176.600 0.029 0.000 1.030 424 E CA 0.065 56.475 56.400 0.016 0.000 0.869 424 E CB 0.468 30.175 29.700 0.011 0.000 0.857 424 E HN 0.285 nan 8.360 nan 0.000 0.505 425 L N 1.676 122.923 121.223 0.041 0.000 2.439 425 L HA 0.266 4.606 4.340 -0.000 0.000 0.261 425 L C -2.110 174.794 176.870 0.056 0.000 1.153 425 L CA -2.149 52.729 54.840 0.063 0.000 0.808 425 L CB 0.179 42.300 42.059 0.103 0.000 1.126 425 L HN -0.215 nan 8.230 nan 0.000 0.460 426 P HA 0.076 nan 4.420 nan 0.000 0.275 426 P C -0.086 177.246 177.300 0.054 0.000 1.227 426 P CA -0.491 62.637 63.100 0.046 0.000 0.781 426 P CB 0.530 32.254 31.700 0.041 0.000 0.906 427 K N 2.199 122.625 120.400 0.044 0.000 2.173 427 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 427 K C 0.857 177.487 176.600 0.050 0.000 1.046 427 K CA 1.853 58.168 56.287 0.047 0.000 0.929 427 K CB -0.473 32.048 32.500 0.035 0.000 0.720 427 K HN 0.365 nan 8.250 nan 0.000 0.453 428 E N 1.400 121.625 120.200 0.042 0.000 2.153 428 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 428 E C 2.035 178.660 176.600 0.043 0.000 0.988 428 E CA 1.112 57.534 56.400 0.037 0.000 0.811 428 E CB -0.216 29.502 29.700 0.030 0.000 0.746 428 E HN 0.298 nan 8.360 nan 0.000 0.466 429 L N 0.202 121.462 121.223 0.062 0.000 2.202 429 L HA 0.111 4.451 4.340 -0.000 0.000 0.205 429 L C 2.462 179.421 176.870 0.148 0.000 1.083 429 L CA 0.647 55.536 54.840 0.082 0.000 0.790 429 L CB -0.413 41.706 42.059 0.100 0.000 0.942 429 L HN 0.177 nan 8.230 nan 0.000 0.452 430 A N 0.624 123.543 122.820 0.165 0.000 1.908 430 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 430 A C 2.526 180.240 177.584 0.215 0.000 1.181 430 A CA 2.110 54.285 52.037 0.229 0.000 0.627 430 A CB -0.756 18.324 19.000 0.133 0.000 0.818 430 A HN 0.510 nan 8.150 nan 0.000 0.445 431 S N -0.229 115.539 115.700 0.114 0.000 2.419 431 S HA -0.186 4.283 4.470 -0.000 0.000 0.235 431 S C 1.751 176.378 174.600 0.045 0.000 1.019 431 S CA 1.392 59.638 58.200 0.077 0.000 0.982 431 S CB -0.320 62.906 63.200 0.044 0.000 0.789 431 S HN 0.469 nan 8.310 nan 0.000 0.490 432 K N 0.641 121.035 120.400 -0.011 0.000 2.152 432 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 432 K C 1.475 177.955 176.600 -0.200 0.000 1.048 432 K CA 1.169 57.364 56.287 -0.154 0.000 0.933 432 K CB -0.603 31.721 32.500 -0.294 0.000 0.721 432 K HN 0.572 nan 8.250 nan 0.000 0.447 433 F N 0.670 120.633 119.950 0.021 0.000 2.220 433 F HA -0.089 4.438 4.527 -0.000 0.000 0.290 433 F C 2.732 178.539 175.800 0.012 0.000 1.080 433 F CA 1.416 59.427 58.000 0.017 0.000 1.318 433 F CB -0.964 38.049 39.000 0.023 0.000 1.063 433 F HN 0.069 nan 8.300 nan 0.000 0.498 434 T N -1.915 112.765 114.554 0.210 0.000 2.851 434 T HA -0.035 4.315 4.350 -0.000 0.000 0.262 434 T C 1.556 176.298 174.700 0.069 0.000 1.043 434 T CA 0.644 62.814 62.100 0.117 0.000 1.140 434 T CB -0.948 67.976 68.868 0.094 0.000 0.872 434 T HN 0.223 nan 8.240 nan 0.000 0.446 435 S N 1.288 117.020 115.700 0.053 0.000 2.587 435 S HA 0.403 4.873 4.470 -0.000 0.000 0.252 435 S C 1.378 175.990 174.600 0.019 0.000 1.282 435 S CA -0.166 58.051 58.200 0.029 0.000 0.977 435 S CB -0.652 62.560 63.200 0.019 0.000 1.015 435 S HN 0.618 nan 8.310 nan 0.000 0.557 436 G N 0.362 109.167 108.800 0.008 0.000 2.894 436 G HA2 0.209 4.169 3.960 -0.000 0.000 0.265 436 G HA3 0.209 4.169 3.960 -0.000 0.000 0.265 436 G C 0.606 175.503 174.900 -0.005 0.000 0.735 436 G CA 0.387 45.489 45.100 0.002 0.000 2.064 436 G HN 1.018 nan 8.290 nan 0.000 0.590 437 K N -0.071 120.328 120.400 -0.002 0.000 7.581 437 K HA -0.395 3.925 4.320 -0.000 0.000 0.464 437 K C 1.572 178.148 176.600 -0.040 0.000 0.424 437 K CA 2.647 58.925 56.287 -0.014 0.000 1.864 437 K CB -1.024 31.468 32.500 -0.013 0.000 0.920 437 K HN 0.473 nan 8.250 nan 0.000 0.861 438 E N -1.315 118.863 120.200 -0.037 0.000 4.459 438 E HA -0.219 4.131 4.350 -0.000 0.000 0.312 438 E C -0.988 175.585 176.600 -0.046 0.000 0.670 438 E CA 1.544 57.915 56.400 -0.047 0.000 1.781 438 E CB -0.864 28.791 29.700 -0.076 0.000 1.823 438 E HN 0.578 nan 8.360 nan 0.000 0.453 439 E N 0.409 120.581 120.200 -0.046 0.000 7.104 439 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 439 E C -2.582 173.984 176.600 -0.057 0.000 1.022 439 E CA 0.752 57.125 56.400 -0.044 0.000 1.596 439 E CB -0.182 29.497 29.700 -0.035 0.000 0.920 439 E HN 0.255 nan 8.360 nan 0.000 0.283 440 P HA 0.274 nan 4.420 nan 0.000 0.274 440 P C 0.537 177.787 177.300 -0.082 0.000 1.231 440 P CA -0.349 62.704 63.100 -0.078 0.000 0.790 440 P CB 0.541 32.195 31.700 -0.077 0.000 0.951 441 I N 1.658 122.165 120.570 -0.105 0.000 2.471 441 I HA 0.081 4.250 4.170 -0.000 0.000 0.286 441 I C 0.355 176.390 176.117 -0.137 0.000 1.079 441 I CA -0.524 60.701 61.300 -0.125 0.000 1.398 441 I CB 0.793 38.670 38.000 -0.205 0.000 1.403 441 I HN 0.017 nan 8.210 nan 0.000 0.530 442 V N 8.018 127.864 119.914 -0.113 0.000 2.364 442 V HA 0.361 4.481 4.120 -0.000 0.000 0.272 442 V C 0.232 176.243 176.094 -0.137 0.000 1.036 442 V CA -0.451 61.777 62.300 -0.120 0.000 0.880 442 V CB 1.065 32.827 31.823 -0.102 0.000 0.991 442 V HN 0.474 nan 8.190 nan 0.000 0.460 443 L N 6.760 127.885 121.223 -0.163 0.000 2.334 443 L HA 0.578 4.918 4.340 -0.000 0.000 0.272 443 L C -2.387 174.302 176.870 -0.301 0.000 1.020 443 L CA -2.053 52.675 54.840 -0.186 0.000 0.812 443 L CB 2.019 43.989 42.059 -0.150 0.000 1.264 443 L HN 0.383 nan 8.230 nan 0.000 0.439 444 P HA 0.100 nan 4.420 nan 0.000 0.272 444 P C 0.869 177.652 177.300 -0.863 0.000 1.230 444 P CA -0.208 62.361 63.100 -0.885 0.000 0.788 444 P CB 0.992 31.772 31.700 -1.533 0.000 0.949 445 I N 0.813 120.828 120.570 -0.924 0.000 2.335 445 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 445 I C 1.054 176.791 176.117 -0.634 0.000 1.129 445 I CA 1.274 62.193 61.300 -0.636 0.000 1.402 445 I CB -0.128 37.555 38.000 -0.528 0.000 1.069 445 I HN 0.474 nan 8.210 nan 0.000 0.424 446 W N 1.035 121.996 121.300 -0.566 0.000 3.180 446 W HA 0.179 4.838 4.660 -0.000 0.000 0.254 446 W C 0.736 177.163 176.519 -0.153 0.000 1.318 446 W CA -0.709 56.401 57.345 -0.391 0.000 1.608 446 W CB -1.285 27.996 29.460 -0.299 0.000 1.124 446 W HN -0.004 nan 8.180 nan 0.000 0.694 447 D N 2.911 123.213 120.400 -0.164 0.000 2.414 447 D HA -0.045 4.594 4.640 -0.000 0.000 0.242 447 D C -0.884 175.392 176.300 -0.040 0.000 1.129 447 D CA -1.119 52.852 54.000 -0.049 0.000 0.885 447 D CB 1.800 42.528 40.800 -0.120 0.000 1.198 447 D HN -0.133 nan 8.370 nan 0.000 0.437 448 P HA -0.197 nan 4.420 nan 0.000 0.217 448 P C 1.252 178.461 177.300 -0.152 0.000 1.148 448 P CA 0.965 63.987 63.100 -0.129 0.000 0.834 448 P CB 0.109 31.713 31.700 -0.161 0.000 0.783 449 M N -0.510 119.030 119.600 -0.099 0.000 2.619 449 M HA 0.139 4.619 4.480 -0.000 0.000 0.251 449 M C 1.604 177.908 176.300 0.007 0.000 1.106 449 M CA 0.603 55.852 55.300 -0.086 0.000 1.086 449 M CB -1.370 31.215 32.600 -0.024 0.000 1.465 449 M HN -0.148 nan 8.290 nan 0.000 0.506 450 G N -0.673 108.122 108.800 -0.008 0.000 3.233 450 G HA2 0.442 4.402 3.960 -0.000 0.000 0.227 450 G HA3 0.442 4.402 3.960 -0.000 0.000 0.227 450 G C 0.400 175.313 174.900 0.021 0.000 1.175 450 G CA 0.221 45.334 45.100 0.023 0.000 0.781 450 G HN 0.580 nan 8.290 nan 0.000 0.542 451 A N 0.142 122.950 122.820 -0.020 0.000 2.425 451 A HA 0.649 4.969 4.320 -0.000 0.000 0.242 451 A C -0.036 177.535 177.584 -0.023 0.000 1.077 451 A CA -0.039 51.978 52.037 -0.033 0.000 0.781 451 A CB 0.427 19.361 19.000 -0.109 0.000 1.020 451 A HN 0.286 nan 8.150 nan 0.000 0.494 452 L N 1.071 122.272 121.223 -0.037 0.000 2.325 452 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 452 L C 0.629 177.474 176.870 -0.042 0.000 1.023 452 L CA -0.675 54.117 54.840 -0.079 0.000 0.811 452 L CB 1.746 43.712 42.059 -0.155 0.000 1.249 452 L HN 0.772 nan 8.230 nan 0.000 0.431 453 A N 3.300 126.102 122.820 -0.029 0.000 2.362 453 A HA 0.517 4.837 4.320 -0.000 0.000 0.276 453 A C -0.276 177.383 177.584 0.126 0.000 1.153 453 A CA -0.320 51.756 52.037 0.064 0.000 0.813 453 A CB 0.163 19.221 19.000 0.096 0.000 1.081 453 A HN 0.781 nan 8.150 nan 0.000 0.507 454 K N 0.000 120.521 120.400 0.201 0.000 2.780 454 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 454 K CA 0.000 56.451 56.287 0.273 0.000 0.838 454 K CB 0.000 32.613 32.500 0.188 0.000 1.064 454 K HN 0.000 nan 8.250 nan 0.000 0.543