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 2c67_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKCDVVVVGG GISGMAAAKL LHDSGLNVVV LEARDRVGGR TYTLRNQKVK DATA SEQUENCE YVDLGGSYVG PTQNRILRLA KELGLETYKV NEVERLIHHV KGKSYPFRGP DATA SEQUENCE FPPVWNPITY LDHNNFWRTM DDMGREIPSD APWKAPLAEE WDNMTMKELL DATA SEQUENCE DKLCWTESAK QLATLFVNLC VTAETHEVSA LWFLWYVKQC GGTTRIISTT DATA SEQUENCE NGGQERKFVG GSGQVSERIM DLLGDRVKLE RPVIYIDQTR ENVLVETLNH DATA SEQUENCE EMYEAKYVIS AIPPTLGMKI HFNPPLPMMR NQMITRVPLG SVIKCIVYYK DATA SEQUENCE EPFWRKKDYC GTMIIDGEEA PVAYTLDDTK PEGNYAAIMG FILAHKARKL DATA SEQUENCE ARLTKEERLK KLCELYAKVL GSLEALEPVH YEEKNWCEEQ YSGGCYTTYF DATA SEQUENCE PPGILTQYGR VLRQPVDRIY FAGTETATHW SGYMEGAVEA GERAAREILH DATA SEQUENCE AMGKIPEDEI WQSEPESVDV PAQPITTTFL ERHLPSVPGL LRLIGLTTI 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.001 0.000 1.280 3 N CA 0.000 52.944 53.050 -0.177 0.000 0.885 3 N CB 0.000 38.412 38.487 -0.125 0.000 1.341 4 K N 0.958 121.373 120.400 0.024 0.000 2.185 4 K HA 0.621 4.941 4.320 0.000 0.000 0.269 4 K C -0.367 176.273 176.600 0.066 0.000 0.987 4 K CA -0.585 55.729 56.287 0.044 0.000 0.865 4 K CB 1.955 34.465 32.500 0.018 0.000 1.090 4 K HN 0.563 nan 8.250 nan 0.000 0.450 5 C N -1.036 118.308 119.300 0.073 0.000 3.316 5 C HA 0.409 4.869 4.460 0.000 0.000 0.360 5 C C 0.623 175.651 174.990 0.062 0.000 1.560 5 C CA -0.777 58.283 59.018 0.072 0.000 1.229 5 C CB 0.929 28.724 27.740 0.091 0.000 1.823 5 C HN 0.785 nan 8.230 nan 0.000 0.440 6 D N 0.237 120.677 120.400 0.067 0.000 2.149 6 D HA 0.145 4.785 4.640 0.000 0.000 0.206 6 D C 0.312 176.681 176.300 0.115 0.000 0.967 6 D CA 1.665 55.715 54.000 0.083 0.000 0.848 6 D CB 0.271 41.118 40.800 0.079 0.000 0.998 6 D HN 0.487 nan 8.370 nan 0.000 0.474 7 V N 1.388 121.359 119.914 0.094 0.000 2.686 7 V HA 0.260 4.380 4.120 0.000 0.000 0.306 7 V C -0.191 175.935 176.094 0.054 0.000 1.065 7 V CA -0.847 61.510 62.300 0.095 0.000 0.894 7 V CB 2.810 34.676 31.823 0.072 0.000 1.004 7 V HN -0.247 nan 8.190 nan 0.000 0.424 8 V N 5.213 125.154 119.914 0.045 0.000 2.407 8 V HA 0.406 4.526 4.120 0.000 0.000 0.278 8 V C -0.072 176.016 176.094 -0.011 0.000 1.037 8 V CA -0.408 61.889 62.300 -0.006 0.000 0.900 8 V CB 1.851 33.666 31.823 -0.013 0.000 0.983 8 V HN 0.636 nan 8.190 nan 0.000 0.459 9 V N 6.288 126.181 119.914 -0.036 0.000 2.370 9 V HA 0.318 4.438 4.120 0.000 0.000 0.279 9 V C 0.009 176.076 176.094 -0.044 0.000 1.029 9 V CA -0.561 61.723 62.300 -0.026 0.000 0.870 9 V CB 1.763 33.574 31.823 -0.021 0.000 0.984 9 V HN 0.601 nan 8.190 nan 0.000 0.451 10 V N 4.753 124.655 119.914 -0.020 0.000 2.353 10 V HA 0.786 4.906 4.120 0.000 0.000 0.264 10 V C 0.696 176.794 176.094 0.005 0.000 1.049 10 V CA 0.456 62.745 62.300 -0.019 0.000 0.896 10 V CB 0.416 32.246 31.823 0.012 0.000 1.025 10 V HN 1.253 nan 8.190 nan 0.000 0.475 11 G N 3.651 112.441 108.800 -0.017 0.000 3.367 11 G HA2 0.178 4.138 3.960 0.000 0.000 0.686 11 G HA3 0.178 4.138 3.960 0.000 0.000 0.686 11 G C 0.074 174.975 174.900 0.001 0.000 1.146 11 G CA -0.506 44.596 45.100 0.004 0.000 0.913 11 G HN 1.190 nan 8.290 nan 0.000 0.554 12 G N 0.816 109.614 108.800 -0.004 0.000 3.959 12 G HA2 0.677 4.637 3.960 0.000 0.000 0.298 12 G HA3 0.677 4.637 3.960 0.000 0.000 0.298 12 G C 0.900 175.814 174.900 0.022 0.000 1.211 12 G CA 0.921 46.020 45.100 -0.002 0.000 1.001 12 G HN 1.288 nan 8.290 nan 0.000 0.561 13 G N -0.106 108.719 108.800 0.042 0.000 2.553 13 G HA2 0.332 4.292 3.960 0.000 0.000 0.278 13 G HA3 0.332 4.292 3.960 0.000 0.000 0.278 13 G C 1.201 176.127 174.900 0.042 0.000 1.349 13 G CA -0.739 44.394 45.100 0.056 0.000 1.037 13 G HN 0.145 nan 8.290 nan 0.000 0.508 14 I N -0.562 120.035 120.570 0.045 0.000 2.208 14 I HA -0.225 3.945 4.170 0.000 0.000 0.245 14 I C 3.023 179.162 176.117 0.037 0.000 1.097 14 I CA 1.654 62.973 61.300 0.032 0.000 1.363 14 I CB -0.114 37.908 38.000 0.037 0.000 1.051 14 I HN 0.476 nan 8.210 nan 0.000 0.413 15 S N 0.504 116.239 115.700 0.058 0.000 2.356 15 S HA -0.127 4.343 4.470 0.000 0.000 0.223 15 S C 2.116 176.743 174.600 0.044 0.000 1.032 15 S CA 1.613 59.851 58.200 0.063 0.000 1.005 15 S CB -0.611 62.646 63.200 0.095 0.000 0.867 15 S HN 0.574 nan 8.310 nan 0.000 0.449 16 G N 1.456 110.281 108.800 0.042 0.000 2.418 16 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 16 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 16 G C 1.437 176.340 174.900 0.005 0.000 1.158 16 G CA 0.972 46.086 45.100 0.023 0.000 0.771 16 G HN 0.398 nan 8.290 nan 0.000 0.545 17 M N 1.162 120.763 119.600 0.002 0.000 2.132 17 M HA 0.120 4.600 4.480 0.000 0.000 0.263 17 M C 2.992 179.284 176.300 -0.013 0.000 1.065 17 M CA 1.121 56.413 55.300 -0.014 0.000 1.122 17 M CB -1.307 31.282 32.600 -0.018 0.000 1.365 17 M HN 0.307 nan 8.290 nan 0.000 0.411 18 A N 0.268 123.087 122.820 -0.003 0.000 1.902 18 A HA 0.022 4.342 4.320 0.000 0.000 0.217 18 A C 2.454 180.035 177.584 -0.004 0.000 1.181 18 A CA 2.060 54.096 52.037 -0.003 0.000 0.623 18 A CB -0.876 18.128 19.000 0.006 0.000 0.818 18 A HN 0.461 nan 8.150 nan 0.000 0.443 19 A N -0.066 122.752 122.820 -0.003 0.000 1.877 19 A HA 0.163 4.483 4.320 0.000 0.000 0.216 19 A C 2.531 180.109 177.584 -0.010 0.000 1.186 19 A CA 2.140 54.169 52.037 -0.013 0.000 0.620 19 A CB -1.096 17.898 19.000 -0.010 0.000 0.822 19 A HN 1.059 nan 8.150 nan 0.000 0.443 20 A N -0.207 122.610 122.820 -0.006 0.000 1.902 20 A HA -0.190 4.130 4.320 0.000 0.000 0.217 20 A C 2.149 179.748 177.584 0.026 0.000 1.181 20 A CA 2.102 54.140 52.037 0.001 0.000 0.623 20 A CB -0.496 18.492 19.000 -0.019 0.000 0.818 20 A HN 0.575 nan 8.150 nan 0.000 0.443 21 K N -0.469 119.937 120.400 0.011 0.000 2.026 21 K HA -0.116 4.204 4.320 0.000 0.000 0.208 21 K C 2.006 178.645 176.600 0.065 0.000 1.048 21 K CA 1.564 57.872 56.287 0.036 0.000 0.929 21 K CB -0.325 32.179 32.500 0.005 0.000 0.713 21 K HN 0.451 nan 8.250 nan 0.000 0.439 22 L N 1.144 122.382 121.223 0.024 0.000 2.017 22 L HA -0.193 4.147 4.340 0.000 0.000 0.208 22 L C 2.203 179.077 176.870 0.007 0.000 1.073 22 L CA 1.237 56.081 54.840 0.007 0.000 0.745 22 L CB -0.172 41.876 42.059 -0.019 0.000 0.894 22 L HN 0.258 nan 8.230 nan 0.000 0.432 23 L N -1.072 120.156 121.223 0.009 0.000 2.046 23 L HA -0.277 4.063 4.340 0.000 0.000 0.208 23 L C 2.609 179.498 176.870 0.032 0.000 1.077 23 L CA 1.564 56.406 54.840 0.003 0.000 0.747 23 L CB -0.873 41.185 42.059 -0.001 0.000 0.896 23 L HN 0.422 nan 8.230 nan 0.000 0.432 24 H N 0.359 119.416 119.070 -0.022 0.000 2.319 24 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 24 H C 1.815 177.134 175.328 -0.015 0.000 1.092 24 H CA 2.103 58.142 56.048 -0.015 0.000 1.302 24 H CB -0.002 29.752 29.762 -0.014 0.000 1.373 24 H HN 0.219 nan 8.280 nan 0.000 0.497 25 D N -0.571 119.826 120.400 -0.005 0.000 2.218 25 D HA -0.091 4.549 4.640 0.000 0.000 0.204 25 D C 1.857 178.107 176.300 -0.084 0.000 0.976 25 D CA 1.181 55.147 54.000 -0.058 0.000 0.853 25 D CB -0.209 40.598 40.800 0.013 0.000 0.939 25 D HN 0.335 nan 8.370 nan 0.000 0.481 26 S N -1.135 114.525 115.700 -0.067 0.000 2.562 26 S HA 0.242 4.712 4.470 0.000 0.000 0.221 26 S C 1.590 176.145 174.600 -0.074 0.000 0.975 26 S CA 0.603 58.768 58.200 -0.060 0.000 0.918 26 S CB 0.652 63.825 63.200 -0.046 0.000 0.772 26 S HN 0.452 nan 8.310 nan 0.000 0.531 27 G N 0.914 109.645 108.800 -0.115 0.000 2.159 27 G HA2 -0.185 3.775 3.960 0.000 0.000 0.227 27 G HA3 -0.185 3.775 3.960 0.000 0.000 0.227 27 G C -0.037 174.819 174.900 -0.074 0.000 0.986 27 G CA -0.367 44.665 45.100 -0.113 0.000 0.651 27 G HN 0.412 nan 8.290 nan 0.000 0.523 28 L N 0.632 121.824 121.223 -0.052 0.000 2.399 28 L HA 0.417 4.757 4.340 0.000 0.000 0.266 28 L C 0.106 176.988 176.870 0.021 0.000 1.114 28 L CA -1.015 53.821 54.840 -0.007 0.000 0.804 28 L CB 0.650 42.712 42.059 0.005 0.000 1.146 28 L HN 0.008 nan 8.230 nan 0.000 0.451 29 N N 2.072 120.796 118.700 0.040 0.000 2.406 29 N HA 0.265 5.005 4.740 0.000 0.000 0.251 29 N C -0.626 174.928 175.510 0.073 0.000 1.069 29 N CA -0.104 52.986 53.050 0.066 0.000 0.947 29 N CB 1.514 40.035 38.487 0.056 0.000 1.111 29 N HN 0.353 nan 8.380 nan 0.000 0.497 30 V N 0.196 120.162 119.914 0.088 0.000 2.769 30 V HA 0.748 4.868 4.120 0.000 0.000 0.312 30 V C -0.053 176.062 176.094 0.036 0.000 1.058 30 V CA -0.708 61.627 62.300 0.058 0.000 0.952 30 V CB 1.981 33.836 31.823 0.054 0.000 1.019 30 V HN 0.155 nan 8.190 nan 0.000 0.445 31 V N 3.391 123.307 119.914 0.003 0.000 2.709 31 V HA 0.552 4.672 4.120 0.000 0.000 0.308 31 V C -0.414 175.624 176.094 -0.094 0.000 1.062 31 V CA -0.532 61.741 62.300 -0.045 0.000 0.901 31 V CB 2.153 33.942 31.823 -0.058 0.000 1.003 31 V HN 0.844 nan 8.190 nan 0.000 0.425 32 V N 5.938 125.788 119.914 -0.107 0.000 2.370 32 V HA 0.464 4.584 4.120 0.000 0.000 0.283 32 V C -0.265 175.732 176.094 -0.161 0.000 1.023 32 V CA -0.450 61.784 62.300 -0.109 0.000 0.857 32 V CB 1.530 33.309 31.823 -0.073 0.000 0.985 32 V HN 0.612 nan 8.190 nan 0.000 0.443 33 L N 4.608 125.720 121.223 -0.185 0.000 2.262 33 L HA 0.590 4.930 4.340 0.000 0.000 0.288 33 L C -0.160 176.626 176.870 -0.139 0.000 1.035 33 L CA -0.347 54.366 54.840 -0.212 0.000 0.820 33 L CB 1.361 43.253 42.059 -0.280 0.000 1.204 33 L HN 0.627 nan 8.230 nan 0.000 0.424 34 E N 2.407 122.531 120.200 -0.126 0.000 2.158 34 E HA 0.477 4.827 4.350 0.000 0.000 0.271 34 E C 0.389 176.887 176.600 -0.169 0.000 0.911 34 E CA -0.318 56.011 56.400 -0.118 0.000 0.767 34 E CB 2.047 31.700 29.700 -0.078 0.000 1.120 34 E HN 0.550 nan 8.360 nan 0.000 0.405 35 A N 5.457 128.114 122.820 -0.271 0.000 1.933 35 A HA -0.056 4.264 4.320 0.000 0.000 0.218 35 A C 1.063 178.428 177.584 -0.365 0.000 1.175 35 A CA 1.058 52.801 52.037 -0.490 0.000 0.628 35 A CB -0.196 18.113 19.000 -1.151 0.000 0.814 35 A HN 0.608 nan 8.150 nan 0.000 0.444 36 R N -0.233 120.131 120.500 -0.225 0.000 2.541 36 R HA 0.259 4.599 4.340 0.000 0.000 0.263 36 R C 0.175 176.438 176.300 -0.062 0.000 1.112 36 R CA 0.105 56.145 56.100 -0.099 0.000 1.170 36 R CB 0.170 30.451 30.300 -0.032 0.000 1.167 36 R HN 0.440 nan 8.270 nan 0.000 0.582 37 D N 0.344 120.725 120.400 -0.032 0.000 2.324 37 D HA -0.045 4.595 4.640 0.000 0.000 0.235 37 D C -0.130 176.169 176.300 -0.001 0.000 1.095 37 D CA 0.146 54.136 54.000 -0.017 0.000 0.871 37 D CB -0.034 40.761 40.800 -0.008 0.000 0.906 37 D HN 0.425 nan 8.370 nan 0.000 0.522 38 R N -1.168 119.333 120.500 0.002 0.000 2.739 38 R HA 0.578 4.918 4.340 0.000 0.000 0.271 38 R C -0.651 175.668 176.300 0.031 0.000 1.010 38 R CA -1.130 54.989 56.100 0.032 0.000 0.897 38 R CB 1.252 31.593 30.300 0.070 0.000 1.236 38 R HN -0.096 nan 8.270 nan 0.000 0.466 39 V N -1.297 118.642 119.914 0.042 0.000 3.134 39 V HA 0.850 4.970 4.120 0.000 0.000 0.313 39 V C 0.941 177.086 176.094 0.086 0.000 1.069 39 V CA 0.475 62.800 62.300 0.042 0.000 1.048 39 V CB 0.817 32.651 31.823 0.017 0.000 1.119 39 V HN 1.188 nan 8.190 nan 0.000 0.461 40 G N -0.618 108.232 108.800 0.083 0.000 2.352 40 G HA2 0.144 4.104 3.960 0.000 0.000 0.204 40 G HA3 0.144 4.104 3.960 0.000 0.000 0.204 40 G C 1.563 176.548 174.900 0.141 0.000 1.004 40 G CA 0.733 45.902 45.100 0.115 0.000 0.648 40 G HN 2.559 nan 8.290 nan 0.000 0.491 41 G N 0.635 109.529 108.800 0.157 0.000 2.646 41 G HA2 -0.430 3.530 3.960 0.000 0.000 0.324 41 G HA3 -0.430 3.530 3.960 0.000 0.000 0.324 41 G C 1.015 176.066 174.900 0.252 0.000 1.195 41 G CA 1.588 46.799 45.100 0.184 0.000 0.976 41 G HN 1.151 nan 8.290 nan 0.000 0.546 42 R N 1.843 122.399 120.500 0.094 0.000 2.323 42 R HA 0.211 4.551 4.340 0.000 0.000 0.198 42 R C 1.098 177.285 176.300 -0.187 0.000 0.988 42 R CA 1.058 57.037 56.100 -0.202 0.000 1.041 42 R CB -0.152 30.015 30.300 -0.221 0.000 0.926 42 R HN 0.706 nan 8.270 nan 0.000 0.476 43 T N -2.426 112.172 114.554 0.073 0.000 2.867 43 T HA 0.362 4.712 4.350 0.000 0.000 0.282 43 T C -0.933 173.990 174.700 0.372 0.000 1.000 43 T CA -0.617 61.580 62.100 0.161 0.000 1.042 43 T CB 1.616 70.548 68.868 0.106 0.000 0.973 43 T HN 0.099 nan 8.240 nan 0.000 0.465 44 Y N 1.106 121.551 120.300 0.242 0.000 2.313 44 Y HA 0.408 4.958 4.550 0.000 0.000 0.320 44 Y C -1.211 174.804 175.900 0.191 0.000 1.171 44 Y CA -0.837 57.409 58.100 0.243 0.000 1.093 44 Y CB 1.472 40.142 38.460 0.350 0.000 1.224 44 Y HN 0.877 nan 8.280 nan 0.000 0.421 45 T N 7.839 122.241 114.554 -0.253 0.000 2.770 45 T HA 0.371 4.721 4.350 0.000 0.000 0.297 45 T C -0.741 173.648 174.700 -0.518 0.000 0.997 45 T CA -0.387 61.554 62.100 -0.265 0.000 0.949 45 T CB 0.415 69.236 68.868 -0.079 0.000 0.941 45 T HN 0.566 nan 8.240 nan 0.000 0.457 46 L N 4.556 125.463 121.223 -0.526 0.000 2.349 46 L HA 0.567 4.907 4.340 0.000 0.000 0.275 46 L C -0.171 176.620 176.870 -0.131 0.000 1.115 46 L CA 0.037 54.650 54.840 -0.379 0.000 0.820 46 L CB 0.347 42.270 42.059 -0.227 0.000 1.135 46 L HN 0.450 nan 8.230 nan 0.000 0.445 47 R N 3.608 124.059 120.500 -0.082 0.000 2.480 47 R HA 0.616 4.956 4.340 0.000 0.000 0.306 47 R C -1.048 175.230 176.300 -0.038 0.000 0.958 47 R CA -0.559 55.519 56.100 -0.036 0.000 0.861 47 R CB 1.276 31.568 30.300 -0.014 0.000 1.171 47 R HN 0.890 nan 8.270 nan 0.000 0.445 48 N N -0.979 117.683 118.700 -0.063 0.000 2.934 48 N HA 0.084 4.824 4.740 0.000 0.000 0.253 48 N C -0.056 175.396 175.510 -0.097 0.000 1.466 48 N CA -0.872 52.138 53.050 -0.066 0.000 0.858 48 N CB 0.729 39.182 38.487 -0.057 0.000 1.459 48 N HN 0.182 nan 8.380 nan 0.000 0.532 49 Q N -0.387 119.364 119.800 -0.081 0.000 2.170 49 Q HA 0.000 4.340 4.340 0.000 0.000 0.203 49 Q C 0.623 176.576 176.000 -0.079 0.000 0.976 49 Q CA 1.279 57.047 55.803 -0.059 0.000 0.858 49 Q CB -0.020 28.691 28.738 -0.044 0.000 0.907 49 Q HN 0.513 nan 8.270 nan 0.000 0.433 50 K N 0.012 120.271 120.400 -0.234 0.000 2.155 50 K HA -0.054 4.266 4.320 0.000 0.000 0.203 50 K C 1.974 178.357 176.600 -0.362 0.000 1.052 50 K CA 1.129 57.170 56.287 -0.411 0.000 0.948 50 K CB 0.114 32.011 32.500 -1.005 0.000 0.728 50 K HN 0.265 nan 8.250 nan 0.000 0.448 51 V N -3.036 116.642 119.914 -0.393 0.000 3.645 51 V HA 0.234 4.354 4.120 0.000 0.000 0.275 51 V C 1.389 177.087 176.094 -0.661 0.000 1.356 51 V CA 0.572 62.600 62.300 -0.453 0.000 1.051 51 V CB 0.223 31.813 31.823 -0.389 0.000 0.828 51 V HN 0.243 nan 8.190 nan 0.000 0.441 52 K N 0.566 120.663 120.400 -0.505 0.000 11.134 52 K HA -0.304 4.016 4.320 0.000 0.000 0.527 52 K C 0.143 176.639 176.600 -0.175 0.000 0.391 52 K CA 2.505 58.538 56.287 -0.423 0.000 1.928 52 K CB -1.454 30.586 32.500 -0.768 0.000 0.781 52 K HN 0.939 nan 8.250 nan 0.000 1.243 53 Y N -1.831 118.317 120.300 -0.254 0.000 2.562 53 Y HA 0.744 5.294 4.550 0.000 0.000 0.345 53 Y C -1.201 174.651 175.900 -0.080 0.000 1.045 53 Y CA -0.771 57.243 58.100 -0.143 0.000 1.028 53 Y CB 2.116 40.511 38.460 -0.107 0.000 1.297 53 Y HN 0.011 nan 8.280 nan 0.000 0.463 54 V N 2.355 122.325 119.914 0.093 0.000 2.817 54 V HA 0.337 4.457 4.120 0.000 0.000 0.303 54 V C -1.590 174.562 176.094 0.095 0.000 1.151 54 V CA -0.657 61.699 62.300 0.094 0.000 0.929 54 V CB 1.901 33.798 31.823 0.122 0.000 1.030 54 V HN 0.930 nan 8.190 nan 0.000 0.427 55 D N 5.738 126.209 120.400 0.120 0.000 2.358 55 D HA 0.272 4.912 4.640 0.000 0.000 0.258 55 D C 0.837 177.218 176.300 0.135 0.000 1.223 55 D CA 0.255 54.312 54.000 0.095 0.000 0.886 55 D CB 1.844 42.675 40.800 0.052 0.000 1.120 55 D HN 0.519 nan 8.370 nan 0.000 0.482 56 L N 1.524 122.880 121.223 0.221 0.000 2.554 56 L HA 0.211 4.551 4.340 0.000 0.000 0.225 56 L C 1.513 178.776 176.870 0.655 0.000 1.104 56 L CA 0.052 55.123 54.840 0.384 0.000 0.866 56 L CB 0.375 42.672 42.059 0.397 0.000 1.047 56 L HN 0.330 nan 8.230 nan 0.000 0.468 57 G N -0.786 108.324 108.800 0.517 0.000 3.175 57 G HA2 0.431 4.391 3.960 0.000 0.000 0.153 57 G HA3 0.431 4.391 3.960 0.000 0.000 0.153 57 G C -0.163 174.769 174.900 0.054 0.000 1.216 57 G CA -0.082 45.149 45.100 0.218 0.000 0.943 57 G HN 0.078 nan 8.290 nan 0.000 0.611 58 G N -0.799 107.963 108.800 -0.063 0.000 2.321 58 G HA2 0.360 4.320 3.960 0.000 0.000 0.237 58 G HA3 0.360 4.320 3.960 0.000 0.000 0.237 58 G C 0.546 175.417 174.900 -0.048 0.000 1.282 58 G CA 0.917 45.980 45.100 -0.062 0.000 0.886 58 G HN 0.832 nan 8.290 nan 0.000 0.528 59 S N 1.201 116.806 115.700 -0.159 0.000 3.330 59 S HA 0.193 4.663 4.470 0.000 0.000 0.259 59 S C 0.102 174.453 174.600 -0.414 0.000 1.095 59 S CA -0.329 57.680 58.200 -0.320 0.000 0.841 59 S CB 0.015 62.857 63.200 -0.596 0.000 0.890 59 S HN 0.495 nan 8.310 nan 0.000 0.446 60 Y N 2.848 123.105 120.300 -0.073 0.000 2.309 60 Y HA 0.530 5.080 4.550 -0.000 0.000 0.327 60 Y C 0.303 176.070 175.900 -0.221 0.000 1.172 60 Y CA -0.467 57.539 58.100 -0.156 0.000 1.280 60 Y CB 1.120 39.527 38.460 -0.090 0.000 1.234 60 Y HN 0.119 nan 8.280 nan 0.000 0.512 61 V N -0.221 119.573 119.914 -0.200 0.000 3.102 61 V HA 1.105 5.225 4.120 0.000 0.000 0.312 61 V C -0.269 175.639 176.094 -0.310 0.000 1.135 61 V CA -0.543 61.566 62.300 -0.320 0.000 1.022 61 V CB 1.686 33.241 31.823 -0.447 0.000 1.056 61 V HN 0.943 nan 8.190 nan 0.000 0.436 62 G N 0.268 108.840 108.800 -0.379 0.000 2.606 62 G HA2 0.706 4.666 3.960 0.000 0.000 0.300 62 G HA3 0.706 4.666 3.960 0.000 0.000 0.300 62 G C -3.436 171.303 174.900 -0.269 0.000 1.360 62 G CA -1.119 43.808 45.100 -0.288 0.000 0.783 62 G HN 0.722 nan 8.290 nan 0.000 0.484 63 P HA 0.112 nan 4.420 nan 0.000 0.265 63 P C 0.782 178.065 177.300 -0.029 0.000 1.187 63 P CA 1.987 65.043 63.100 -0.073 0.000 0.766 63 P CB 0.899 32.585 31.700 -0.024 0.000 0.820 64 T N -1.367 113.198 114.554 0.018 0.000 6.424 64 T HA -0.246 4.104 4.350 0.000 0.000 0.279 64 T C 0.244 174.966 174.700 0.037 0.000 2.176 64 T CA 0.977 63.165 62.100 0.146 0.000 3.628 64 T CB -2.684 66.400 68.868 0.360 0.000 1.165 64 T HN 0.584 nan 8.240 nan 0.000 1.080 65 Q N 1.317 120.954 119.800 -0.272 0.000 3.150 65 Q HA 0.375 4.715 4.340 0.000 0.000 0.297 65 Q C 0.901 176.792 176.000 -0.181 0.000 1.382 65 Q CA -0.472 55.066 55.803 -0.442 0.000 1.059 65 Q CB 0.204 28.494 28.738 -0.746 0.000 1.559 65 Q HN 0.492 nan 8.270 nan 0.000 0.548 66 N N 0.803 119.469 118.700 -0.056 0.000 2.354 66 N HA -0.059 4.681 4.740 0.000 0.000 0.179 66 N C 1.236 176.750 175.510 0.007 0.000 1.021 66 N CA 0.758 53.803 53.050 -0.008 0.000 0.887 66 N CB 0.279 38.787 38.487 0.034 0.000 0.974 66 N HN 0.377 nan 8.380 nan 0.000 0.437 67 R N 0.556 121.062 120.500 0.011 0.000 2.057 67 R HA 0.006 4.346 4.340 0.000 0.000 0.229 67 R C 2.067 178.379 176.300 0.020 0.000 1.136 67 R CA 0.743 56.859 56.100 0.025 0.000 0.952 67 R CB -0.392 29.935 30.300 0.044 0.000 0.848 67 R HN 0.084 nan 8.270 nan 0.000 0.430 68 I N 1.304 121.881 120.570 0.011 0.000 2.286 68 I HA -0.216 3.954 4.170 0.000 0.000 0.248 68 I C 1.841 178.023 176.117 0.108 0.000 1.115 68 I CA 1.430 62.762 61.300 0.054 0.000 1.392 68 I CB -0.087 37.955 38.000 0.069 0.000 1.065 68 I HN 0.108 nan 8.210 nan 0.000 0.418 69 L N 0.167 121.436 121.223 0.076 0.000 2.046 69 L HA -0.183 4.157 4.340 0.000 0.000 0.208 69 L C 2.751 179.665 176.870 0.074 0.000 1.077 69 L CA 1.370 56.272 54.840 0.103 0.000 0.747 69 L CB -0.835 41.238 42.059 0.024 0.000 0.896 69 L HN 0.271 nan 8.230 nan 0.000 0.432 70 R N 0.677 121.200 120.500 0.039 0.000 2.066 70 R HA -0.170 4.170 4.340 0.000 0.000 0.232 70 R C 2.294 178.602 176.300 0.012 0.000 1.131 70 R CA 1.558 57.673 56.100 0.025 0.000 0.955 70 R CB -0.597 29.716 30.300 0.021 0.000 0.851 70 R HN 0.245 nan 8.270 nan 0.000 0.432 71 L N 1.239 122.465 121.223 0.005 0.000 2.017 71 L HA -0.060 4.280 4.340 0.000 0.000 0.208 71 L C 2.417 179.252 176.870 -0.057 0.000 1.073 71 L CA 2.340 57.167 54.840 -0.021 0.000 0.745 71 L CB -0.886 41.159 42.059 -0.023 0.000 0.894 71 L HN 0.244 nan 8.230 nan 0.000 0.432 72 A N -0.746 122.028 122.820 -0.077 0.000 1.933 72 A HA -0.252 4.068 4.320 0.000 0.000 0.218 72 A C 2.459 179.989 177.584 -0.089 0.000 1.175 72 A CA 1.904 53.827 52.037 -0.189 0.000 0.628 72 A CB -0.614 18.168 19.000 -0.363 0.000 0.814 72 A HN 0.514 nan 8.150 nan 0.000 0.444 73 K N -0.254 120.143 120.400 -0.005 0.000 2.057 73 K HA -0.197 4.123 4.320 0.000 0.000 0.207 73 K C 2.066 178.660 176.600 -0.011 0.000 1.049 73 K CA 1.638 57.932 56.287 0.011 0.000 0.931 73 K CB -0.181 32.337 32.500 0.030 0.000 0.714 73 K HN 0.613 nan 8.250 nan 0.000 0.440 74 E N 0.497 120.687 120.200 -0.016 0.000 2.153 74 E HA -0.174 4.176 4.350 0.000 0.000 0.194 74 E C 1.631 178.212 176.600 -0.030 0.000 0.988 74 E CA 0.925 57.315 56.400 -0.017 0.000 0.811 74 E CB 0.017 29.708 29.700 -0.014 0.000 0.746 74 E HN 0.357 nan 8.360 nan 0.000 0.466 75 L N -0.623 120.567 121.223 -0.054 0.000 2.599 75 L HA 0.144 4.484 4.340 0.000 0.000 0.230 75 L C 1.350 178.180 176.870 -0.066 0.000 1.141 75 L CA 0.470 55.269 54.840 -0.069 0.000 0.877 75 L CB 0.153 42.150 42.059 -0.104 0.000 1.009 75 L HN 0.382 nan 8.230 nan 0.000 0.447 76 G N 0.197 108.966 108.800 -0.050 0.000 2.131 76 G HA2 -0.228 3.732 3.960 0.000 0.000 0.223 76 G HA3 -0.228 3.732 3.960 0.000 0.000 0.223 76 G C 0.048 174.925 174.900 -0.039 0.000 0.990 76 G CA -0.337 44.741 45.100 -0.036 0.000 0.671 76 G HN 0.195 nan 8.290 nan 0.000 0.521 77 L N -0.237 120.952 121.223 -0.056 0.000 2.399 77 L HA 0.767 5.107 4.340 0.000 0.000 0.265 77 L C 0.581 177.490 176.870 0.064 0.000 1.089 77 L CA -0.782 54.032 54.840 -0.043 0.000 0.802 77 L CB 1.201 43.141 42.059 -0.198 0.000 1.180 77 L HN 0.208 nan 8.230 nan 0.000 0.454 78 E N -0.282 119.998 120.200 0.133 0.000 2.336 78 E HA 0.463 4.813 4.350 0.000 0.000 0.267 78 E C -1.028 175.725 176.600 0.255 0.000 0.906 78 E CA -0.739 55.761 56.400 0.166 0.000 0.781 78 E CB 2.453 32.219 29.700 0.110 0.000 1.261 78 E HN 0.656 nan 8.360 nan 0.000 0.436 79 T N -1.396 113.256 114.554 0.163 0.000 2.952 79 T HA 0.642 4.992 4.350 0.000 0.000 0.286 79 T C -0.761 174.021 174.700 0.137 0.000 1.024 79 T CA -0.683 61.449 62.100 0.053 0.000 1.029 79 T CB 0.699 69.475 68.868 -0.152 0.000 1.094 79 T HN 0.536 nan 8.240 nan 0.000 0.515 80 Y N -1.481 118.814 120.300 -0.009 0.000 2.609 80 Y HA 0.737 5.287 4.550 0.000 0.000 0.342 80 Y C -0.805 175.095 175.900 0.001 0.000 1.058 80 Y CA -1.545 56.562 58.100 0.013 0.000 1.055 80 Y CB 1.394 39.883 38.460 0.048 0.000 1.292 80 Y HN 0.625 nan 8.280 nan 0.000 0.476 81 K N 2.177 122.623 120.400 0.078 0.000 2.234 81 K HA 0.443 4.763 4.320 0.000 0.000 0.282 81 K C -0.828 175.791 176.600 0.031 0.000 1.039 81 K CA -0.797 55.478 56.287 -0.019 0.000 0.928 81 K CB 1.696 34.216 32.500 0.035 0.000 1.039 81 K HN 0.571 nan 8.250 nan 0.000 0.470 82 V N 3.194 123.068 119.914 -0.067 0.000 2.673 82 V HA -0.108 4.012 4.120 0.000 0.000 0.303 82 V C 0.555 176.686 176.094 0.060 0.000 1.046 82 V CA -0.146 62.170 62.300 0.028 0.000 1.126 82 V CB 0.345 32.164 31.823 -0.007 0.000 0.934 82 V HN 0.731 nan 8.190 nan 0.000 0.487 83 N N 3.769 122.532 118.700 0.106 0.000 2.438 83 N HA 0.024 4.764 4.740 0.000 0.000 0.267 83 N C 0.228 175.758 175.510 0.032 0.000 1.222 83 N CA 0.469 53.571 53.050 0.086 0.000 0.930 83 N CB 0.279 38.844 38.487 0.129 0.000 1.083 83 N HN 0.814 nan 8.380 nan 0.000 0.476 84 E N 2.982 123.191 120.200 0.015 0.000 3.191 84 E HA 0.120 4.470 4.350 0.000 0.000 0.192 84 E C 0.272 176.869 176.600 -0.006 0.000 0.972 84 E CA -0.078 56.313 56.400 -0.014 0.000 1.266 84 E CB 0.271 29.949 29.700 -0.037 0.000 1.076 84 E HN 0.450 nan 8.360 nan 0.000 0.462 85 V N 0.447 120.370 119.914 0.014 0.000 2.323 85 V HA -0.134 3.986 4.120 0.000 0.000 0.244 85 V C 0.948 177.047 176.094 0.008 0.000 1.041 85 V CA 1.541 63.848 62.300 0.012 0.000 1.025 85 V CB -0.087 31.746 31.823 0.017 0.000 0.656 85 V HN 0.252 nan 8.190 nan 0.000 0.451 86 E N -0.677 119.534 120.200 0.019 0.000 3.099 86 E HA 0.398 4.748 4.350 0.000 0.000 0.259 86 E C 0.190 176.798 176.600 0.012 0.000 1.274 86 E CA -0.635 55.779 56.400 0.023 0.000 1.111 86 E CB 0.264 29.991 29.700 0.044 0.000 1.327 86 E HN 0.287 nan 8.360 nan 0.000 0.652 87 R N 0.203 120.731 120.500 0.047 0.000 2.490 87 R HA 0.297 4.637 4.340 0.000 0.000 0.278 87 R C -0.497 175.758 176.300 -0.075 0.000 1.069 87 R CA -0.581 55.522 56.100 0.005 0.000 1.080 87 R CB 0.177 30.544 30.300 0.113 0.000 1.030 87 R HN 0.174 nan 8.270 nan 0.000 0.491 88 L N 2.513 123.510 121.223 -0.378 0.000 2.456 88 L HA 0.385 4.725 4.340 0.000 0.000 0.257 88 L C 0.195 176.823 176.870 -0.403 0.000 1.162 88 L CA 0.184 54.696 54.840 -0.547 0.000 0.808 88 L CB 0.483 41.901 42.059 -1.069 0.000 1.136 88 L HN 0.461 nan 8.230 nan 0.000 0.466 89 I N 0.227 120.709 120.570 -0.147 0.000 2.498 89 I HA 0.272 4.442 4.170 0.000 0.000 0.290 89 I C -0.646 175.756 176.117 0.475 0.000 1.032 89 I CA -0.503 60.872 61.300 0.126 0.000 1.073 89 I CB 1.602 39.530 38.000 -0.120 0.000 1.251 89 I HN 0.543 nan 8.210 nan 0.000 0.426 90 H N 5.490 124.886 119.070 0.543 0.000 2.541 90 H HA 0.327 4.883 4.556 -0.000 0.000 0.316 90 H C -1.376 174.200 175.328 0.413 0.000 1.043 90 H CA -0.687 55.625 56.048 0.440 0.000 1.232 90 H CB 0.964 30.907 29.762 0.301 0.000 1.406 90 H HN 0.624 nan 8.280 nan 0.000 0.469 91 H N 4.492 123.652 119.070 0.149 0.000 2.541 91 H HA 0.414 4.970 4.556 -0.000 0.000 0.316 91 H C -1.487 173.814 175.328 -0.044 0.000 1.043 91 H CA -0.450 55.634 56.048 0.060 0.000 1.232 91 H CB 0.914 30.723 29.762 0.078 0.000 1.406 91 H HN 0.345 nan 8.280 nan 0.000 0.469 92 V N 5.930 125.692 119.914 -0.253 0.000 2.808 92 V HA 0.264 4.384 4.120 0.000 0.000 0.308 92 V C -0.705 175.324 176.094 -0.108 0.000 1.099 92 V CA -0.862 61.337 62.300 -0.169 0.000 0.920 92 V CB 1.545 33.195 31.823 -0.289 0.000 1.014 92 V HN 1.022 nan 8.190 nan 0.000 0.425 93 K N 4.592 124.964 120.400 -0.047 0.000 3.035 93 K HA -0.209 4.111 4.320 0.000 0.000 0.262 93 K C 0.917 177.480 176.600 -0.061 0.000 1.024 93 K CA 1.007 57.284 56.287 -0.017 0.000 0.748 93 K CB -1.657 30.852 32.500 0.015 0.000 1.247 93 K HN 2.032 nan 8.250 nan 0.000 0.482 94 G N -0.009 108.705 108.800 -0.143 0.000 2.148 94 G HA2 -0.358 3.602 3.960 0.000 0.000 0.254 94 G HA3 -0.358 3.602 3.960 0.000 0.000 0.254 94 G C -0.054 174.671 174.900 -0.292 0.000 0.981 94 G CA 1.025 46.062 45.100 -0.105 0.000 0.670 94 G HN 0.446 nan 8.290 nan 0.000 0.528 95 K N 0.095 120.160 120.400 -0.558 0.000 2.422 95 K HA 0.655 4.975 4.320 0.000 0.000 0.251 95 K C -0.451 175.804 176.600 -0.575 0.000 0.933 95 K CA -0.502 55.519 56.287 -0.442 0.000 0.798 95 K CB 1.426 33.736 32.500 -0.316 0.000 1.238 95 K HN 0.045 nan 8.250 nan 0.000 0.428 96 S N 2.195 117.687 115.700 -0.346 0.000 2.508 96 S HA 0.410 4.880 4.470 0.000 0.000 0.284 96 S C -1.458 172.927 174.600 -0.359 0.000 1.192 96 S CA -0.407 57.719 58.200 -0.124 0.000 1.070 96 S CB 0.339 63.581 63.200 0.069 0.000 1.004 96 S HN 0.417 nan 8.310 nan 0.000 0.493 97 Y N 2.501 122.888 120.300 0.145 0.000 2.426 97 Y HA 0.355 4.905 4.550 -0.000 0.000 0.325 97 Y C -2.494 173.613 175.900 0.344 0.000 0.989 97 Y CA -2.384 55.844 58.100 0.214 0.000 1.284 97 Y CB 0.799 39.376 38.460 0.195 0.000 1.104 97 Y HN 0.453 nan 8.280 nan 0.000 0.481 98 P HA 0.274 nan 4.420 nan 0.000 0.272 98 P C -0.786 176.810 177.300 0.495 0.000 1.223 98 P CA 0.008 63.340 63.100 0.388 0.000 0.784 98 P CB 0.697 32.620 31.700 0.371 0.000 0.923 99 F N -1.420 118.658 119.950 0.213 0.000 2.877 99 F HA 0.698 5.225 4.527 -0.000 0.000 0.319 99 F C -1.318 174.564 175.800 0.137 0.000 1.174 99 F CA -1.285 56.824 58.000 0.182 0.000 0.903 99 F CB 1.344 40.456 39.000 0.186 0.000 1.357 99 F HN 0.046 nan 8.300 nan 0.000 0.472 100 R N 0.715 121.364 120.500 0.249 0.000 2.795 100 R HA 0.750 5.090 4.340 0.000 0.000 0.275 100 R C -0.544 175.912 176.300 0.260 0.000 0.981 100 R CA -0.754 55.403 56.100 0.095 0.000 0.917 100 R CB 1.902 32.253 30.300 0.085 0.000 1.202 100 R HN 1.544 nan 8.270 nan 0.000 0.469 101 G N 1.754 110.642 108.800 0.147 0.000 2.663 101 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 101 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 101 G C -2.093 172.928 174.900 0.202 0.000 1.288 101 G CA -0.870 44.333 45.100 0.172 0.000 0.836 101 G HN 0.439 nan 8.290 nan 0.000 0.584 102 P HA 0.061 nan 4.420 nan 0.000 0.220 102 P C 0.459 177.603 177.300 -0.261 0.000 1.148 102 P CA 1.160 64.165 63.100 -0.159 0.000 0.803 102 P CB 0.053 31.516 31.700 -0.396 0.000 0.782 103 F N 0.645 120.631 119.950 0.059 0.000 2.458 103 F HA 0.442 4.969 4.527 -0.000 0.000 0.336 103 F C -2.091 173.477 175.800 -0.388 0.000 1.114 103 F CA -3.073 54.839 58.000 -0.146 0.000 0.987 103 F CB 0.916 39.778 39.000 -0.232 0.000 1.130 103 F HN -0.316 nan 8.300 nan 0.000 0.458 104 P HA 0.082 nan 4.420 nan 0.000 0.267 104 P C -2.430 174.612 177.300 -0.430 0.000 1.205 104 P CA -0.854 61.524 63.100 -1.203 0.000 0.765 104 P CB -0.182 30.965 31.700 -0.921 0.000 0.828 105 P HA 0.077 nan 4.420 nan 0.000 0.271 105 P C -0.931 176.239 177.300 -0.216 0.000 1.218 105 P CA 0.140 63.115 63.100 -0.207 0.000 0.780 105 P CB 0.601 32.197 31.700 -0.174 0.000 0.901 106 V N 2.909 122.677 119.914 -0.243 0.000 2.407 106 V HA 0.195 4.315 4.120 0.000 0.000 0.291 106 V C 0.362 176.357 176.094 -0.166 0.000 1.018 106 V CA -0.225 61.972 62.300 -0.172 0.000 0.842 106 V CB 1.337 33.019 31.823 -0.236 0.000 0.996 106 V HN 0.675 nan 8.190 nan 0.000 0.426 107 W N 1.186 122.465 121.300 -0.034 0.000 2.574 107 W HA 0.165 4.825 4.660 0.000 0.000 0.282 107 W C 1.462 177.965 176.519 -0.026 0.000 1.197 107 W CA 0.020 57.341 57.345 -0.040 0.000 1.376 107 W CB 0.219 29.657 29.460 -0.036 0.000 1.091 107 W HN 0.515 nan 8.180 nan 0.000 0.569 108 N N 2.052 120.880 118.700 0.214 0.000 2.411 108 N HA -0.054 4.686 4.740 0.000 0.000 0.265 108 N C -1.785 173.803 175.510 0.131 0.000 1.266 108 N CA -0.392 52.742 53.050 0.141 0.000 0.889 108 N CB 1.225 39.774 38.487 0.104 0.000 1.069 108 N HN -0.131 nan 8.380 nan 0.000 0.476 109 P HA -0.159 nan 4.420 nan 0.000 0.216 109 P C 1.533 178.910 177.300 0.129 0.000 1.153 109 P CA 0.923 64.080 63.100 0.096 0.000 0.858 109 P CB 0.308 32.042 31.700 0.057 0.000 0.789 110 I N -0.950 119.678 120.570 0.097 0.000 2.202 110 I HA -0.153 4.017 4.170 0.000 0.000 0.242 110 I C 2.012 178.191 176.117 0.104 0.000 1.091 110 I CA 1.884 63.232 61.300 0.081 0.000 1.368 110 I CB -2.051 35.989 38.000 0.067 0.000 1.058 110 I HN 0.015 nan 8.210 nan 0.000 0.410 111 T N 0.342 114.969 114.554 0.121 0.000 2.788 111 T HA -0.237 4.113 4.350 0.000 0.000 0.268 111 T C 1.880 176.670 174.700 0.150 0.000 1.044 111 T CA 1.348 63.538 62.100 0.150 0.000 1.139 111 T CB -0.601 68.335 68.868 0.113 0.000 0.867 111 T HN 0.308 nan 8.240 nan 0.000 0.454 112 Y N 1.835 122.133 120.300 -0.005 0.000 2.128 112 Y HA -0.120 4.430 4.550 0.000 0.000 0.284 112 Y C 2.041 177.948 175.900 0.012 0.000 1.154 112 Y CA 1.201 59.276 58.100 -0.040 0.000 1.149 112 Y CB -0.466 37.948 38.460 -0.077 0.000 0.976 112 Y HN 0.101 nan 8.280 nan 0.000 0.505 113 L N -0.122 121.142 121.223 0.068 0.000 2.042 113 L HA -0.247 4.093 4.340 0.000 0.000 0.210 113 L C 2.173 178.992 176.870 -0.084 0.000 1.076 113 L CA 1.811 56.634 54.840 -0.029 0.000 0.749 113 L CB -0.655 41.413 42.059 0.015 0.000 0.893 113 L HN 0.261 nan 8.230 nan 0.000 0.432 114 D N -0.901 119.492 120.400 -0.012 0.000 2.097 114 D HA -0.194 4.446 4.640 0.000 0.000 0.197 114 D C 2.186 178.461 176.300 -0.042 0.000 0.984 114 D CA 1.271 55.271 54.000 -0.001 0.000 0.826 114 D CB 0.036 40.876 40.800 0.067 0.000 0.973 114 D HN 0.304 nan 8.370 nan 0.000 0.460 115 H N -0.218 118.761 119.070 -0.152 0.000 2.321 115 H HA -0.118 4.438 4.556 0.000 0.000 0.300 115 H C 2.158 177.396 175.328 -0.149 0.000 1.087 115 H CA 1.213 57.172 56.048 -0.148 0.000 1.319 115 H CB -0.194 29.518 29.762 -0.084 0.000 1.379 115 H HN 0.291 nan 8.280 nan 0.000 0.501 116 N N 1.128 119.712 118.700 -0.194 0.000 2.069 116 N HA -0.184 4.556 4.740 0.000 0.000 0.191 116 N C 1.830 177.246 175.510 -0.156 0.000 1.031 116 N CA 0.950 53.842 53.050 -0.263 0.000 0.852 116 N CB -0.214 37.986 38.487 -0.479 0.000 1.018 116 N HN 0.410 nan 8.380 nan 0.000 0.423 117 N N -0.112 118.501 118.700 -0.146 0.000 2.120 117 N HA -0.184 4.556 4.740 0.000 0.000 0.188 117 N C 1.907 177.330 175.510 -0.144 0.000 1.024 117 N CA 0.775 53.748 53.050 -0.128 0.000 0.852 117 N CB -0.287 38.140 38.487 -0.101 0.000 1.003 117 N HN 0.234 nan 8.380 nan 0.000 0.424 118 F N 0.764 120.522 119.950 -0.321 0.000 2.069 118 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 118 F C 1.774 177.311 175.800 -0.438 0.000 1.113 118 F CA 1.715 59.438 58.000 -0.460 0.000 1.214 118 F CB -0.879 37.684 39.000 -0.729 0.000 0.978 118 F HN 0.083 nan 8.300 nan 0.000 0.474 119 W N 0.559 121.609 121.300 -0.418 0.000 2.358 119 W HA -0.101 4.559 4.660 -0.000 0.000 0.303 119 W C 2.815 179.077 176.519 -0.429 0.000 1.208 119 W CA 1.351 58.389 57.345 -0.512 0.000 1.274 119 W CB -0.673 28.576 29.460 -0.352 0.000 1.138 119 W HN -0.063 nan 8.180 nan 0.000 0.515 120 R N 0.205 120.627 120.500 -0.129 0.000 2.083 120 R HA -0.161 4.179 4.340 0.000 0.000 0.237 120 R C 1.935 178.117 176.300 -0.196 0.000 1.137 120 R CA 2.265 58.271 56.100 -0.157 0.000 0.951 120 R CB -0.698 29.507 30.300 -0.158 0.000 0.851 120 R HN 0.041 nan 8.270 nan 0.000 0.434 121 T N 1.221 115.624 114.554 -0.252 0.000 2.821 121 T HA -0.103 4.247 4.350 0.000 0.000 0.267 121 T C 1.833 176.350 174.700 -0.304 0.000 1.046 121 T CA 1.274 63.226 62.100 -0.247 0.000 1.139 121 T CB -0.041 68.690 68.868 -0.227 0.000 0.871 121 T HN 0.169 nan 8.240 nan 0.000 0.454 122 M N 1.606 120.943 119.600 -0.437 0.000 2.080 122 M HA -0.113 4.367 4.480 0.000 0.000 0.260 122 M C 1.824 177.988 176.300 -0.227 0.000 1.068 122 M CA 1.546 56.619 55.300 -0.378 0.000 1.109 122 M CB -1.034 31.289 32.600 -0.463 0.000 1.342 122 M HN 0.184 nan 8.290 nan 0.000 0.405 123 D N 0.339 120.628 120.400 -0.185 0.000 2.149 123 D HA -0.111 4.529 4.640 0.000 0.000 0.201 123 D C 1.601 177.829 176.300 -0.120 0.000 0.972 123 D CA 0.943 54.861 54.000 -0.137 0.000 0.835 123 D CB -0.284 40.447 40.800 -0.114 0.000 0.966 123 D HN 0.276 nan 8.370 nan 0.000 0.476 124 D N 0.456 120.782 120.400 -0.124 0.000 2.092 124 D HA -0.133 4.507 4.640 0.000 0.000 0.193 124 D C 2.211 178.488 176.300 -0.039 0.000 0.994 124 D CA 0.871 54.822 54.000 -0.082 0.000 0.828 124 D CB -0.261 40.488 40.800 -0.085 0.000 0.963 124 D HN 0.236 nan 8.370 nan 0.000 0.450 125 M N 0.166 119.710 119.600 -0.092 0.000 2.117 125 M HA -0.061 4.419 4.480 0.000 0.000 0.262 125 M C 2.361 178.687 176.300 0.042 0.000 1.065 125 M CA 1.668 56.922 55.300 -0.077 0.000 1.114 125 M CB -0.519 31.773 32.600 -0.513 0.000 1.361 125 M HN 0.039 nan 8.290 nan 0.000 0.408 126 G N 0.336 109.104 108.800 -0.054 0.000 2.442 126 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 126 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 126 G C 1.617 176.508 174.900 -0.014 0.000 1.141 126 G CA 0.701 45.777 45.100 -0.040 0.000 0.763 126 G HN 0.413 nan 8.290 nan 0.000 0.554 127 R N 0.129 120.615 120.500 -0.022 0.000 2.193 127 R HA -0.017 4.323 4.340 0.000 0.000 0.229 127 R C 1.820 178.122 176.300 0.003 0.000 1.110 127 R CA 0.893 56.975 56.100 -0.029 0.000 0.988 127 R CB 0.018 30.294 30.300 -0.039 0.000 0.871 127 R HN 0.275 nan 8.270 nan 0.000 0.458 128 E N 0.248 120.492 120.200 0.074 0.000 2.489 128 E HA 0.064 4.414 4.350 0.000 0.000 0.193 128 E C 0.133 176.760 176.600 0.045 0.000 1.057 128 E CA 0.418 56.859 56.400 0.070 0.000 0.866 128 E CB 0.347 30.132 29.700 0.142 0.000 0.916 128 E HN 0.330 nan 8.360 nan 0.000 0.500 129 I N 2.765 123.377 120.570 0.070 0.000 2.330 129 I HA 0.197 4.367 4.170 0.000 0.000 0.286 129 I C -2.407 173.707 176.117 -0.004 0.000 1.025 129 I CA -2.358 58.980 61.300 0.062 0.000 1.197 129 I CB 1.441 39.546 38.000 0.175 0.000 1.358 129 I HN -0.340 nan 8.210 nan 0.000 0.467 130 P HA 0.107 nan 4.420 nan 0.000 0.267 130 P C 0.527 177.786 177.300 -0.069 0.000 1.209 130 P CA 0.192 63.214 63.100 -0.130 0.000 0.763 130 P CB 0.898 32.462 31.700 -0.226 0.000 0.816 131 S N 2.147 117.824 115.700 -0.039 0.000 2.383 131 S HA -0.169 4.301 4.470 0.000 0.000 0.229 131 S C 1.263 175.952 174.600 0.149 0.000 1.030 131 S CA 1.827 60.084 58.200 0.096 0.000 1.002 131 S CB -0.577 62.580 63.200 -0.071 0.000 0.829 131 S HN 0.677 nan 8.310 nan 0.000 0.467 132 D N 0.356 120.693 120.400 -0.104 0.000 2.339 132 D HA 0.277 4.917 4.640 0.000 0.000 0.217 132 D C 0.280 176.336 176.300 -0.407 0.000 1.050 132 D CA 0.335 54.226 54.000 -0.183 0.000 0.856 132 D CB 0.088 40.716 40.800 -0.286 0.000 0.922 132 D HN 0.271 nan 8.370 nan 0.000 0.518 133 A N 1.097 123.510 122.820 -0.679 0.000 3.330 133 A HA 0.343 4.663 4.320 0.000 0.000 0.256 133 A C -2.139 174.629 177.584 -1.359 0.000 1.185 133 A CA -0.746 50.377 52.037 -1.524 0.000 0.940 133 A CB 0.779 19.172 19.000 -1.013 0.000 1.397 133 A HN -0.101 nan 8.150 nan 0.000 0.678 134 P HA -0.188 nan 4.420 nan 0.000 0.219 134 P C 1.247 178.360 177.300 -0.311 0.000 1.146 134 P CA 1.566 64.372 63.100 -0.491 0.000 0.808 134 P CB -0.351 31.038 31.700 -0.518 0.000 0.779 135 W N 0.836 122.061 121.300 -0.125 0.000 2.721 135 W HA 0.103 4.763 4.660 0.000 0.000 0.245 135 W C 1.319 177.791 176.519 -0.079 0.000 1.276 135 W CA 0.389 57.681 57.345 -0.089 0.000 1.342 135 W CB -1.416 27.988 29.460 -0.094 0.000 1.135 135 W HN -0.103 nan 8.180 nan 0.000 0.654 136 K N 0.836 121.046 120.400 -0.317 0.000 2.404 136 K HA 0.301 4.621 4.320 0.000 0.000 0.194 136 K C 1.041 177.546 176.600 -0.160 0.000 1.023 136 K CA 0.211 56.386 56.287 -0.188 0.000 1.094 136 K CB -0.038 32.305 32.500 -0.261 0.000 0.841 136 K HN 0.100 nan 8.250 nan 0.000 0.523 137 A N 2.429 125.153 122.820 -0.160 0.000 2.531 137 A HA 0.061 4.381 4.320 0.000 0.000 0.236 137 A C -1.624 175.822 177.584 -0.229 0.000 1.062 137 A CA -0.932 51.002 52.037 -0.173 0.000 0.760 137 A CB 0.069 18.983 19.000 -0.143 0.000 0.995 137 A HN -0.011 nan 8.150 nan 0.000 0.501 138 P HA -0.128 nan 4.420 nan 0.000 0.216 138 P C 0.496 177.596 177.300 -0.332 0.000 1.150 138 P CA 1.231 64.186 63.100 -0.242 0.000 0.843 138 P CB 0.054 31.628 31.700 -0.209 0.000 0.787 139 L N -2.225 118.635 121.223 -0.605 0.000 2.984 139 L HA 0.356 4.696 4.340 0.000 0.000 0.246 139 L C 1.824 178.281 176.870 -0.687 0.000 1.268 139 L CA -0.320 54.072 54.840 -0.747 0.000 1.054 139 L CB -0.457 40.886 42.059 -1.193 0.000 1.393 139 L HN -0.100 nan 8.230 nan 0.000 0.532 140 A N 0.546 123.147 122.820 -0.364 0.000 1.873 140 A HA -0.226 4.094 4.320 0.000 0.000 0.218 140 A C 2.185 179.765 177.584 -0.006 0.000 1.193 140 A CA 1.804 53.771 52.037 -0.116 0.000 0.629 140 A CB -0.171 18.815 19.000 -0.023 0.000 0.826 140 A HN 0.513 nan 8.150 nan 0.000 0.447 141 E N -0.946 119.236 120.200 -0.030 0.000 2.051 141 E HA -0.223 4.127 4.350 0.000 0.000 0.192 141 E C 2.139 178.775 176.600 0.060 0.000 0.991 141 E CA 1.197 57.613 56.400 0.027 0.000 0.799 141 E CB -0.248 29.455 29.700 0.004 0.000 0.748 141 E HN 0.829 nan 8.360 nan 0.000 0.449 142 E N 0.194 120.399 120.200 0.009 0.000 2.070 142 E HA -0.211 4.139 4.350 0.000 0.000 0.197 142 E C 1.776 178.545 176.600 0.282 0.000 1.004 142 E CA 1.350 57.804 56.400 0.091 0.000 0.805 142 E CB -0.026 29.686 29.700 0.021 0.000 0.744 142 E HN 0.284 nan 8.360 nan 0.000 0.451 143 W N 0.916 122.260 121.300 0.073 0.000 2.436 143 W HA -0.036 4.624 4.660 0.000 0.000 0.284 143 W C 1.961 178.555 176.519 0.125 0.000 1.225 143 W CA 0.708 58.110 57.345 0.095 0.000 1.271 143 W CB -1.020 28.497 29.460 0.094 0.000 1.114 143 W HN 0.231 nan 8.180 nan 0.000 0.559 144 D N -0.299 120.304 120.400 0.338 0.000 2.269 144 D HA -0.122 4.518 4.640 0.000 0.000 0.208 144 D C 1.338 177.771 176.300 0.222 0.000 0.963 144 D CA 0.926 55.091 54.000 0.275 0.000 0.864 144 D CB -0.216 40.718 40.800 0.224 0.000 0.936 144 D HN -0.105 nan 8.370 nan 0.000 0.505 145 N N -0.181 118.634 118.700 0.191 0.000 2.398 145 N HA 0.073 4.813 4.740 0.000 0.000 0.188 145 N C 0.208 175.803 175.510 0.141 0.000 1.122 145 N CA 0.146 53.283 53.050 0.147 0.000 0.866 145 N CB 0.030 38.586 38.487 0.114 0.000 0.970 145 N HN 0.461 nan 8.380 nan 0.000 0.462 146 M N -1.025 118.675 119.600 0.167 0.000 2.602 146 M HA 0.468 4.948 4.480 0.000 0.000 0.312 146 M C -0.114 176.272 176.300 0.143 0.000 1.181 146 M CA -0.779 54.603 55.300 0.137 0.000 0.910 146 M CB 1.938 34.614 32.600 0.128 0.000 1.723 146 M HN -0.107 nan 8.290 nan 0.000 0.459 147 T N -0.441 114.180 114.554 0.112 0.000 2.849 147 T HA 0.263 4.613 4.350 0.000 0.000 0.284 147 T C 1.117 175.864 174.700 0.079 0.000 1.004 147 T CA -0.832 61.333 62.100 0.108 0.000 1.021 147 T CB 0.821 69.743 68.868 0.089 0.000 1.013 147 T HN 0.787 nan 8.240 nan 0.000 0.527 148 M N 0.240 119.873 119.600 0.056 0.000 2.202 148 M HA -0.030 4.450 4.480 0.000 0.000 0.262 148 M C 2.149 178.431 176.300 -0.031 0.000 1.063 148 M CA 1.598 56.894 55.300 -0.007 0.000 1.097 148 M CB -1.390 31.131 32.600 -0.132 0.000 1.382 148 M HN 0.874 nan 8.290 nan 0.000 0.413 149 K N 0.739 121.127 120.400 -0.020 0.000 2.032 149 K HA -0.172 4.148 4.320 0.000 0.000 0.209 149 K C 1.706 178.294 176.600 -0.019 0.000 1.048 149 K CA 1.725 58.002 56.287 -0.017 0.000 0.927 149 K CB -0.040 32.481 32.500 0.036 0.000 0.712 149 K HN 0.384 nan 8.250 nan 0.000 0.441 150 E N 0.120 120.323 120.200 0.005 0.000 2.077 150 E HA -0.205 4.145 4.350 0.000 0.000 0.193 150 E C 1.985 178.580 176.600 -0.009 0.000 0.989 150 E CA 1.187 57.587 56.400 0.001 0.000 0.800 150 E CB -0.161 29.555 29.700 0.027 0.000 0.746 150 E HN 0.213 nan 8.360 nan 0.000 0.452 151 L N 1.088 122.310 121.223 -0.001 0.000 2.056 151 L HA -0.148 4.192 4.340 0.000 0.000 0.207 151 L C 2.055 178.919 176.870 -0.011 0.000 1.078 151 L CA 1.488 56.322 54.840 -0.010 0.000 0.749 151 L CB -0.325 41.723 42.059 -0.018 0.000 0.901 151 L HN 0.117 nan 8.230 nan 0.000 0.433 152 L N -0.767 120.440 121.223 -0.027 0.000 2.042 152 L HA -0.229 4.111 4.340 0.000 0.000 0.210 152 L C 2.242 179.044 176.870 -0.113 0.000 1.076 152 L CA 1.421 56.209 54.840 -0.086 0.000 0.749 152 L CB -1.023 40.940 42.059 -0.160 0.000 0.893 152 L HN 0.282 nan 8.230 nan 0.000 0.432 153 D N 0.160 120.500 120.400 -0.099 0.000 2.149 153 D HA -0.194 4.446 4.640 0.000 0.000 0.198 153 D C 2.164 178.377 176.300 -0.144 0.000 0.990 153 D CA 1.251 55.177 54.000 -0.123 0.000 0.839 153 D CB 0.021 40.762 40.800 -0.098 0.000 0.948 153 D HN 0.227 nan 8.370 nan 0.000 0.460 154 K N -0.113 120.234 120.400 -0.088 0.000 2.062 154 K HA 0.052 4.372 4.320 0.000 0.000 0.205 154 K C 2.125 178.712 176.600 -0.020 0.000 1.051 154 K CA 0.489 56.737 56.287 -0.065 0.000 0.941 154 K CB 0.093 32.587 32.500 -0.011 0.000 0.719 154 K HN 0.063 nan 8.250 nan 0.000 0.440 155 L N 0.037 121.269 121.223 0.015 0.000 2.249 155 L HA 0.042 4.382 4.340 0.000 0.000 0.207 155 L C 0.347 177.311 176.870 0.158 0.000 1.090 155 L CA -0.135 54.772 54.840 0.111 0.000 0.802 155 L CB 0.439 42.568 42.059 0.116 0.000 0.947 155 L HN 0.146 nan 8.230 nan 0.000 0.453 156 C N -0.296 119.002 119.300 -0.002 0.000 2.281 156 C HA 0.110 4.570 4.460 0.000 0.000 0.336 156 C C 0.776 175.758 174.990 -0.015 0.000 1.217 156 C CA -0.914 58.078 59.018 -0.044 0.000 1.730 156 C CB -0.794 26.800 27.740 -0.244 0.000 2.338 156 C HN 0.475 nan 8.230 nan 0.000 0.521 157 W N 1.904 123.149 121.300 -0.092 0.000 3.197 157 W HA 0.133 4.793 4.660 -0.000 0.000 0.274 157 W C 1.406 177.895 176.519 -0.049 0.000 1.297 157 W CA 0.091 57.401 57.345 -0.057 0.000 1.662 157 W CB -0.078 29.360 29.460 -0.036 0.000 1.106 157 W HN 0.671 nan 8.180 nan 0.000 0.663 158 T N -3.579 111.037 114.554 0.104 0.000 2.887 158 T HA 0.294 4.644 4.350 0.000 0.000 0.288 158 T C 0.837 175.523 174.700 -0.024 0.000 1.021 158 T CA -0.631 61.501 62.100 0.053 0.000 1.000 158 T CB 2.580 71.504 68.868 0.092 0.000 1.034 158 T HN -0.221 nan 8.240 nan 0.000 0.467 159 E N 1.120 121.312 120.200 -0.012 0.000 2.153 159 E HA -0.105 4.245 4.350 0.000 0.000 0.194 159 E C 2.129 178.715 176.600 -0.024 0.000 0.988 159 E CA 1.189 57.569 56.400 -0.033 0.000 0.811 159 E CB -0.399 29.293 29.700 -0.013 0.000 0.746 159 E HN 0.738 nan 8.360 nan 0.000 0.466 160 S N 0.571 116.293 115.700 0.037 0.000 2.359 160 S HA -0.191 4.279 4.470 0.000 0.000 0.224 160 S C 2.078 176.689 174.600 0.018 0.000 1.035 160 S CA 1.602 59.876 58.200 0.123 0.000 1.018 160 S CB -0.091 63.261 63.200 0.253 0.000 0.876 160 S HN 0.305 nan 8.310 nan 0.000 0.448 161 A N 1.257 123.947 122.820 -0.216 0.000 1.898 161 A HA -0.064 4.256 4.320 0.000 0.000 0.216 161 A C 2.171 179.386 177.584 -0.615 0.000 1.181 161 A CA 1.832 53.412 52.037 -0.762 0.000 0.620 161 A CB -0.746 17.824 19.000 -0.716 0.000 0.819 161 A HN 0.653 nan 8.150 nan 0.000 0.442 162 K N -0.468 119.694 120.400 -0.397 0.000 2.057 162 K HA -0.221 4.099 4.320 0.000 0.000 0.207 162 K C 2.231 178.678 176.600 -0.253 0.000 1.049 162 K CA 1.782 57.856 56.287 -0.355 0.000 0.931 162 K CB -0.199 32.167 32.500 -0.223 0.000 0.714 162 K HN 0.637 nan 8.250 nan 0.000 0.440 163 Q N 0.237 119.954 119.800 -0.139 0.000 2.084 163 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 163 Q C 2.103 178.104 176.000 0.002 0.000 0.978 163 Q CA 1.286 57.069 55.803 -0.034 0.000 0.844 163 Q CB -0.077 28.682 28.738 0.036 0.000 0.898 163 Q HN 0.224 nan 8.270 nan 0.000 0.426 164 L N 0.409 121.621 121.223 -0.019 0.000 2.109 164 L HA -0.033 4.307 4.340 0.000 0.000 0.207 164 L C 2.106 179.000 176.870 0.040 0.000 1.086 164 L CA 1.804 56.697 54.840 0.088 0.000 0.760 164 L CB -0.726 41.432 42.059 0.165 0.000 0.910 164 L HN 0.122 nan 8.230 nan 0.000 0.437 165 A N -1.560 121.068 122.820 -0.321 0.000 1.933 165 A HA -0.200 4.120 4.320 0.000 0.000 0.218 165 A C 2.251 179.798 177.584 -0.062 0.000 1.175 165 A CA 2.266 54.033 52.037 -0.449 0.000 0.628 165 A CB -1.151 17.070 19.000 -1.298 0.000 0.814 165 A HN 0.494 nan 8.150 nan 0.000 0.444 166 T N 0.101 114.595 114.554 -0.099 0.000 2.708 166 T HA -0.124 4.226 4.350 0.000 0.000 0.266 166 T C 1.869 176.599 174.700 0.051 0.000 1.037 166 T CA 1.376 63.452 62.100 -0.039 0.000 1.146 166 T CB -0.401 68.442 68.868 -0.042 0.000 0.865 166 T HN 0.396 nan 8.240 nan 0.000 0.435 167 L N 0.123 121.418 121.223 0.120 0.000 2.042 167 L HA -0.082 4.258 4.340 0.000 0.000 0.210 167 L C 2.239 179.235 176.870 0.212 0.000 1.076 167 L CA 1.529 56.472 54.840 0.172 0.000 0.749 167 L CB -0.398 41.796 42.059 0.226 0.000 0.893 167 L HN 0.212 nan 8.230 nan 0.000 0.432 168 F N -0.313 119.731 119.950 0.157 0.000 2.091 168 F HA -0.279 4.248 4.527 0.000 0.000 0.299 168 F C 2.118 178.045 175.800 0.211 0.000 1.103 168 F CA 2.223 60.373 58.000 0.249 0.000 1.228 168 F CB -0.536 38.765 39.000 0.501 0.000 0.984 168 F HN -0.129 nan 8.300 nan 0.000 0.477 169 V N 0.891 120.858 119.914 0.088 0.000 2.295 169 V HA -0.349 3.771 4.120 0.000 0.000 0.246 169 V C 1.993 178.002 176.094 -0.141 0.000 1.049 169 V CA 2.449 64.603 62.300 -0.242 0.000 1.024 169 V CB -1.053 30.469 31.823 -0.502 0.000 0.648 169 V HN 0.412 nan 8.190 nan 0.000 0.447 170 N N 0.149 118.799 118.700 -0.083 0.000 2.094 170 N HA -0.228 4.512 4.740 0.000 0.000 0.191 170 N C 1.757 177.232 175.510 -0.058 0.000 1.023 170 N CA 1.402 54.412 53.050 -0.067 0.000 0.857 170 N CB -0.236 38.248 38.487 -0.005 0.000 1.013 170 N HN 0.342 nan 8.380 nan 0.000 0.426 171 L N 0.770 121.973 121.223 -0.033 0.000 2.072 171 L HA -0.019 4.321 4.340 0.000 0.000 0.205 171 L C 2.004 178.872 176.870 -0.003 0.000 1.079 171 L CA 1.461 56.275 54.840 -0.042 0.000 0.752 171 L CB -0.541 41.455 42.059 -0.105 0.000 0.906 171 L HN 0.224 nan 8.230 nan 0.000 0.436 172 C N -1.349 117.918 119.300 -0.055 0.000 2.440 172 C HA -0.007 4.453 4.460 0.000 0.000 0.278 172 C C 2.167 177.278 174.990 0.202 0.000 1.295 172 C CA 0.925 59.970 59.018 0.046 0.000 1.738 172 C CB -0.588 27.105 27.740 -0.079 0.000 1.987 172 C HN 0.576 nan 8.230 nan 0.000 0.492 173 V N -2.162 117.803 119.914 0.085 0.000 3.199 173 V HA 0.302 4.422 4.120 0.000 0.000 0.331 173 V C 0.718 176.727 176.094 -0.141 0.000 1.446 173 V CA 0.725 63.038 62.300 0.022 0.000 1.120 173 V CB -1.347 30.587 31.823 0.185 0.000 1.051 173 V HN 0.501 nan 8.190 nan 0.000 0.495 174 T N -1.315 113.072 114.554 -0.279 0.000 3.760 174 T HA -0.069 4.281 4.350 0.000 0.000 0.366 174 T C 0.140 174.694 174.700 -0.244 0.000 0.761 174 T CA 1.378 63.275 62.100 -0.339 0.000 1.887 174 T CB -2.536 65.981 68.868 -0.584 0.000 1.811 174 T HN 2.476 nan 8.240 nan 0.000 0.749 175 A N -0.238 122.428 122.820 -0.256 0.000 2.594 175 A HA 0.731 5.051 4.320 0.000 0.000 0.291 175 A C -0.447 176.936 177.584 -0.334 0.000 1.105 175 A CA -1.074 50.730 52.037 -0.388 0.000 0.694 175 A CB 1.238 19.777 19.000 -0.768 0.000 1.291 175 A HN 0.350 nan 8.150 nan 0.000 0.410 176 E N 0.461 120.414 120.200 -0.412 0.000 2.349 176 E HA 0.260 4.610 4.350 0.000 0.000 0.262 176 E C 1.218 177.528 176.600 -0.484 0.000 1.088 176 E CA 0.489 56.621 56.400 -0.447 0.000 0.899 176 E CB 0.936 30.196 29.700 -0.733 0.000 1.044 176 E HN 0.804 nan 8.360 nan 0.000 0.420 177 T N -1.351 112.995 114.554 -0.346 0.000 2.788 177 T HA -0.206 4.144 4.350 0.000 0.000 0.268 177 T C 1.445 176.036 174.700 -0.182 0.000 1.044 177 T CA 1.659 63.613 62.100 -0.244 0.000 1.139 177 T CB -0.398 68.380 68.868 -0.150 0.000 0.867 177 T HN 0.623 nan 8.240 nan 0.000 0.454 178 H N 0.613 119.634 119.070 -0.081 0.000 2.555 178 H HA 0.252 4.808 4.556 -0.000 0.000 0.269 178 H C 1.445 176.750 175.328 -0.037 0.000 0.988 178 H CA 0.792 56.810 56.048 -0.050 0.000 1.178 178 H CB -0.193 29.538 29.762 -0.051 0.000 1.373 178 H HN 0.510 nan 8.280 nan 0.000 0.588 179 E N 1.304 121.311 120.200 -0.322 0.000 2.250 179 E HA 0.048 4.398 4.350 0.000 0.000 0.192 179 E C 0.791 177.361 176.600 -0.050 0.000 0.986 179 E CA 0.418 56.711 56.400 -0.179 0.000 0.849 179 E CB 0.839 30.283 29.700 -0.427 0.000 0.797 179 E HN 0.360 nan 8.360 nan 0.000 0.482 180 V N -1.005 118.875 119.914 -0.056 0.000 2.667 180 V HA 0.429 4.549 4.120 0.000 0.000 0.308 180 V C -0.006 176.239 176.094 0.251 0.000 1.048 180 V CA -1.156 61.225 62.300 0.135 0.000 0.928 180 V CB 1.842 33.791 31.823 0.210 0.000 1.004 180 V HN -0.023 nan 8.190 nan 0.000 0.444 181 S N 3.235 119.159 115.700 0.373 0.000 2.560 181 S HA 0.451 4.921 4.470 0.000 0.000 0.284 181 S C 1.410 176.278 174.600 0.445 0.000 1.327 181 S CA 0.204 58.637 58.200 0.387 0.000 1.055 181 S CB 0.989 64.451 63.200 0.437 0.000 0.868 181 S HN 1.764 nan 8.310 nan 0.000 0.506 182 A N 4.690 127.702 122.820 0.320 0.000 1.898 182 A HA 0.001 4.321 4.320 0.000 0.000 0.216 182 A C 2.020 179.797 177.584 0.322 0.000 1.181 182 A CA 1.496 53.697 52.037 0.272 0.000 0.620 182 A CB -0.920 18.161 19.000 0.135 0.000 0.819 182 A HN 0.966 nan 8.150 nan 0.000 0.442 183 L N -1.347 120.106 121.223 0.384 0.000 2.012 183 L HA -0.170 4.170 4.340 0.000 0.000 0.210 183 L C 2.227 179.345 176.870 0.412 0.000 1.073 183 L CA 2.596 57.691 54.840 0.425 0.000 0.748 183 L CB -0.819 41.492 42.059 0.419 0.000 0.891 183 L HN 0.657 nan 8.230 nan 0.000 0.431 184 W N -0.607 120.871 121.300 0.298 0.000 2.358 184 W HA -0.282 4.378 4.660 0.000 0.000 0.303 184 W C 2.337 179.139 176.519 0.471 0.000 1.208 184 W CA 1.916 59.459 57.345 0.329 0.000 1.274 184 W CB -0.654 28.981 29.460 0.292 0.000 1.138 184 W HN 0.288 nan 8.180 nan 0.000 0.515 185 F N 0.734 120.781 119.950 0.162 0.000 2.146 185 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 185 F C 2.085 177.829 175.800 -0.093 0.000 1.096 185 F CA 2.065 59.967 58.000 -0.163 0.000 1.275 185 F CB -0.648 38.404 39.000 0.087 0.000 1.008 185 F HN -0.175 nan 8.300 nan 0.000 0.480 186 L N -1.339 119.916 121.223 0.053 0.000 2.083 186 L HA -0.213 4.127 4.340 0.000 0.000 0.209 186 L C 2.287 179.092 176.870 -0.109 0.000 1.083 186 L CA 1.598 56.405 54.840 -0.056 0.000 0.752 186 L CB -1.001 41.048 42.059 -0.017 0.000 0.899 186 L HN 0.436 nan 8.230 nan 0.000 0.433 187 W N 0.112 121.293 121.300 -0.199 0.000 2.355 187 W HA -0.312 4.349 4.660 0.000 0.000 0.309 187 W C 2.640 178.949 176.519 -0.350 0.000 1.206 187 W CA 1.573 58.780 57.345 -0.229 0.000 1.284 187 W CB -0.672 28.685 29.460 -0.172 0.000 1.145 187 W HN 0.103 nan 8.180 nan 0.000 0.502 188 Y N 0.643 120.484 120.300 -0.765 0.000 2.114 188 Y HA -0.314 4.236 4.550 -0.000 0.000 0.282 188 Y C 2.375 177.723 175.900 -0.921 0.000 1.165 188 Y CA 3.048 60.494 58.100 -1.090 0.000 1.148 188 Y CB -0.818 36.965 38.460 -1.129 0.000 0.972 188 Y HN -0.134 nan 8.280 nan 0.000 0.504 189 V N 0.844 120.343 119.914 -0.693 0.000 2.307 189 V HA -0.279 3.841 4.120 0.000 0.000 0.245 189 V C 2.376 178.143 176.094 -0.545 0.000 1.045 189 V CA 2.167 64.139 62.300 -0.547 0.000 1.024 189 V CB -0.775 30.831 31.823 -0.361 0.000 0.651 189 V HN 0.334 nan 8.190 nan 0.000 0.449 190 K N 2.316 122.414 120.400 -0.504 0.000 2.097 190 K HA -0.241 4.079 4.320 0.000 0.000 0.206 190 K C 1.960 178.221 176.600 -0.566 0.000 1.049 190 K CA 2.335 58.362 56.287 -0.434 0.000 0.933 190 K CB -0.796 31.528 32.500 -0.292 0.000 0.717 190 K HN 0.638 nan 8.250 nan 0.000 0.442 191 Q N -0.842 118.471 119.800 -0.811 0.000 2.482 191 Q HA 0.064 4.404 4.340 0.000 0.000 0.209 191 Q C 1.129 176.607 176.000 -0.871 0.000 0.961 191 Q CA 1.095 56.411 55.803 -0.811 0.000 0.945 191 Q CB -0.648 27.437 28.738 -1.089 0.000 1.012 191 Q HN 0.259 nan 8.270 nan 0.000 0.515 192 C N 0.196 118.844 119.300 -1.087 0.000 2.754 192 C HA 0.629 5.089 4.460 0.000 0.000 0.276 192 C C 1.520 175.767 174.990 -1.237 0.000 1.264 192 C CA 0.092 58.093 59.018 -1.694 0.000 1.700 192 C CB -0.857 25.904 27.740 -1.632 0.000 1.885 192 C HN 0.828 nan 8.230 nan 0.000 0.607 193 G N 0.236 108.623 108.800 -0.689 0.000 2.157 193 G HA2 0.270 4.230 3.960 0.000 0.000 0.239 193 G HA3 0.270 4.230 3.960 0.000 0.000 0.239 193 G C 0.481 175.208 174.900 -0.288 0.000 0.982 193 G CA 0.057 44.922 45.100 -0.392 0.000 0.650 193 G HN 1.661 nan 8.290 nan 0.000 0.527 194 G N -2.155 106.453 108.800 -0.320 0.000 2.525 194 G HA2 0.336 4.296 3.960 0.000 0.000 0.685 194 G HA3 0.336 4.296 3.960 0.000 0.000 0.685 194 G C 1.035 175.876 174.900 -0.099 0.000 1.290 194 G CA 0.998 45.983 45.100 -0.192 0.000 0.915 194 G HN 1.850 nan 8.290 nan 0.000 0.548 195 T N -2.878 111.671 114.554 -0.009 0.000 2.684 195 T HA -0.132 4.218 4.350 0.000 0.000 0.267 195 T C 2.357 177.078 174.700 0.035 0.000 1.036 195 T CA 3.053 65.210 62.100 0.094 0.000 1.148 195 T CB -0.934 67.986 68.868 0.085 0.000 0.863 195 T HN 1.019 nan 8.240 nan 0.000 0.436 196 T N 1.327 115.894 114.554 0.022 0.000 2.708 196 T HA -0.052 4.298 4.350 0.000 0.000 0.266 196 T C 2.139 176.816 174.700 -0.039 0.000 1.037 196 T CA 1.587 63.687 62.100 -0.001 0.000 1.146 196 T CB -0.338 68.566 68.868 0.058 0.000 0.865 196 T HN 0.309 nan 8.240 nan 0.000 0.435 197 R N 0.887 121.371 120.500 -0.027 0.000 2.081 197 R HA 0.143 4.483 4.340 0.000 0.000 0.235 197 R C 2.219 178.552 176.300 0.055 0.000 1.131 197 R CA 1.155 57.260 56.100 0.008 0.000 0.960 197 R CB -0.826 29.459 30.300 -0.025 0.000 0.856 197 R HN 0.458 nan 8.270 nan 0.000 0.436 198 I N -0.558 120.007 120.570 -0.009 0.000 2.439 198 I HA -0.155 4.015 4.170 0.000 0.000 0.251 198 I C 1.300 177.466 176.117 0.081 0.000 1.139 198 I CA 0.959 62.286 61.300 0.046 0.000 1.438 198 I CB 0.136 38.108 38.000 -0.045 0.000 1.085 198 I HN 0.223 nan 8.210 nan 0.000 0.427 199 I N -0.260 120.333 120.570 0.039 0.000 3.603 199 I HA 0.080 4.250 4.170 0.000 0.000 0.297 199 I C 0.993 177.045 176.117 -0.108 0.000 1.269 199 I CA 0.436 61.720 61.300 -0.027 0.000 1.361 199 I CB 0.002 37.982 38.000 -0.033 0.000 1.063 199 I HN -0.042 nan 8.210 nan 0.000 0.448 200 S N -0.210 115.432 115.700 -0.097 0.000 2.584 200 S HA 0.222 4.692 4.470 0.000 0.000 0.273 200 S C 1.212 175.773 174.600 -0.064 0.000 1.311 200 S CA -0.228 57.912 58.200 -0.099 0.000 1.034 200 S CB 1.402 64.551 63.200 -0.086 0.000 0.939 200 S HN 0.265 nan 8.310 nan 0.000 0.513 201 T N 2.219 116.733 114.554 -0.066 0.000 3.000 201 T HA 0.028 4.378 4.350 0.000 0.000 0.233 201 T C 0.608 175.268 174.700 -0.068 0.000 1.036 201 T CA 0.627 62.679 62.100 -0.080 0.000 1.333 201 T CB -0.362 68.458 68.868 -0.080 0.000 1.048 201 T HN 0.609 nan 8.240 nan 0.000 0.425 202 T N 3.485 118.007 114.554 -0.052 0.000 2.871 202 T HA 0.099 4.449 4.350 0.000 0.000 0.296 202 T C 0.735 175.415 174.700 -0.033 0.000 0.998 202 T CA 0.399 62.476 62.100 -0.038 0.000 1.162 202 T CB -0.127 68.727 68.868 -0.024 0.000 0.947 202 T HN 0.521 nan 8.240 nan 0.000 0.536 203 N N 0.663 119.345 118.700 -0.030 0.000 2.753 203 N HA -0.150 4.590 4.740 0.000 0.000 0.251 203 N C 0.163 175.667 175.510 -0.010 0.000 1.097 203 N CA 1.479 54.519 53.050 -0.018 0.000 0.786 203 N CB -1.047 37.436 38.487 -0.006 0.000 1.137 203 N HN 0.951 nan 8.380 nan 0.000 0.566 204 G N -3.201 105.584 108.800 -0.024 0.000 3.086 204 G HA2 0.567 4.527 3.960 0.000 0.000 0.282 204 G HA3 0.567 4.527 3.960 0.000 0.000 0.282 204 G C 0.993 175.873 174.900 -0.034 0.000 1.343 204 G CA -0.030 45.073 45.100 0.006 0.000 0.895 204 G HN 0.282 nan 8.290 nan 0.000 0.557 205 G N -0.912 107.903 108.800 0.025 0.000 2.479 205 G HA2 -0.045 3.915 3.960 0.000 0.000 0.220 205 G HA3 -0.045 3.915 3.960 0.000 0.000 0.220 205 G C 1.161 176.002 174.900 -0.097 0.000 1.115 205 G CA 0.993 46.030 45.100 -0.105 0.000 0.757 205 G HN 0.409 nan 8.290 nan 0.000 0.560 206 Q N -0.443 119.292 119.800 -0.107 0.000 2.201 206 Q HA 0.276 4.616 4.340 0.000 0.000 0.217 206 Q C 1.625 177.522 176.000 -0.171 0.000 0.860 206 Q CA -0.113 55.552 55.803 -0.230 0.000 0.984 206 Q CB 0.725 29.230 28.738 -0.389 0.000 1.095 206 Q HN 0.635 nan 8.270 nan 0.000 0.477 207 E N 0.473 120.599 120.200 -0.123 0.000 2.106 207 E HA -0.068 4.282 4.350 0.000 0.000 0.192 207 E C -0.047 176.477 176.600 -0.127 0.000 0.984 207 E CA 0.760 57.093 56.400 -0.112 0.000 0.806 207 E CB 0.440 30.076 29.700 -0.106 0.000 0.750 207 E HN 0.159 nan 8.360 nan 0.000 0.458 208 R N -0.842 119.565 120.500 -0.155 0.000 2.799 208 R HA 0.448 4.788 4.340 0.000 0.000 0.270 208 R C -0.969 175.124 176.300 -0.345 0.000 1.010 208 R CA -0.773 55.155 56.100 -0.286 0.000 0.916 208 R CB 2.012 32.123 30.300 -0.314 0.000 1.228 208 R HN -0.163 nan 8.270 nan 0.000 0.469 209 K N 0.818 120.848 120.400 -0.616 0.000 2.433 209 K HA 0.426 4.746 4.320 0.000 0.000 0.252 209 K C -1.006 175.290 176.600 -0.506 0.000 1.015 209 K CA -0.780 55.166 56.287 -0.569 0.000 0.860 209 K CB 1.602 33.834 32.500 -0.448 0.000 1.359 209 K HN 0.243 nan 8.250 nan 0.000 0.452 210 F N 1.074 120.975 119.950 -0.082 0.000 2.427 210 F HA 0.118 4.645 4.527 0.000 0.000 0.352 210 F C 0.628 176.491 175.800 0.106 0.000 1.100 210 F CA -0.937 57.059 58.000 -0.006 0.000 1.191 210 F CB 0.985 39.953 39.000 -0.053 0.000 1.128 210 F HN 0.017 nan 8.300 nan 0.000 0.533 211 V N 3.815 123.936 119.914 0.344 0.000 2.493 211 V HA 0.213 4.333 4.120 0.000 0.000 0.292 211 V C 0.936 176.926 176.094 -0.173 0.000 1.016 211 V CA 1.267 63.682 62.300 0.192 0.000 1.097 211 V CB 0.093 32.010 31.823 0.155 0.000 0.947 211 V HN 1.111 nan 8.190 nan 0.000 0.479 212 G N 3.346 111.637 108.800 -0.849 0.000 2.195 212 G HA2 0.146 4.106 3.960 0.000 0.000 0.246 212 G HA3 0.146 4.106 3.960 0.000 0.000 0.246 212 G C 0.771 175.144 174.900 -0.878 0.000 0.984 212 G CA -0.095 44.240 45.100 -1.275 0.000 0.633 212 G HN 2.408 nan 8.290 nan 0.000 0.525 213 G N -1.412 107.157 108.800 -0.385 0.000 2.650 213 G HA2 0.369 4.329 3.960 0.000 0.000 0.686 213 G HA3 0.369 4.329 3.960 0.000 0.000 0.686 213 G C 0.817 175.725 174.900 0.012 0.000 1.205 213 G CA 0.847 45.921 45.100 -0.042 0.000 0.781 213 G HN 1.873 nan 8.290 nan 0.000 0.648 214 S N 0.021 115.785 115.700 0.107 0.000 2.453 214 S HA 0.126 4.596 4.470 0.000 0.000 0.231 214 S C 2.539 177.122 174.600 -0.029 0.000 1.005 214 S CA 1.632 59.886 58.200 0.090 0.000 0.949 214 S CB -0.053 63.266 63.200 0.199 0.000 0.774 214 S HN 2.175 nan 8.310 nan 0.000 0.510 215 G N 1.448 110.247 108.800 -0.001 0.000 2.462 215 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 215 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 215 G C 1.447 176.319 174.900 -0.048 0.000 1.121 215 G CA 0.678 45.783 45.100 0.007 0.000 0.758 215 G HN 0.637 nan 8.290 nan 0.000 0.559 216 Q N -0.201 119.536 119.800 -0.106 0.000 2.234 216 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 216 Q C 2.740 178.644 176.000 -0.160 0.000 0.980 216 Q CA 1.028 56.748 55.803 -0.137 0.000 0.869 216 Q CB -0.197 28.434 28.738 -0.179 0.000 0.912 216 Q HN 0.442 nan 8.270 nan 0.000 0.436 217 V N 0.310 120.101 119.914 -0.206 0.000 2.233 217 V HA -0.292 3.828 4.120 0.000 0.000 0.247 217 V C 2.152 178.182 176.094 -0.107 0.000 1.050 217 V CA 2.166 64.348 62.300 -0.198 0.000 1.010 217 V CB -0.651 31.037 31.823 -0.225 0.000 0.637 217 V HN 0.300 nan 8.190 nan 0.000 0.444 218 S N -0.673 114.988 115.700 -0.065 0.000 2.383 218 S HA -0.202 4.268 4.470 0.000 0.000 0.227 218 S C 1.916 176.494 174.600 -0.036 0.000 1.026 218 S CA 1.538 59.718 58.200 -0.033 0.000 0.981 218 S CB -0.291 62.910 63.200 0.003 0.000 0.818 218 S HN 0.687 nan 8.310 nan 0.000 0.472 219 E N 0.987 121.164 120.200 -0.037 0.000 2.051 219 E HA -0.098 4.252 4.350 0.000 0.000 0.192 219 E C 2.357 178.927 176.600 -0.050 0.000 0.991 219 E CA 0.884 57.263 56.400 -0.034 0.000 0.799 219 E CB -0.088 29.593 29.700 -0.033 0.000 0.748 219 E HN 0.358 nan 8.360 nan 0.000 0.449 220 R N 0.215 120.675 120.500 -0.068 0.000 2.115 220 R HA -0.021 4.319 4.340 0.000 0.000 0.226 220 R C 2.324 178.584 176.300 -0.066 0.000 1.100 220 R CA 0.770 56.829 56.100 -0.069 0.000 0.980 220 R CB -0.138 30.112 30.300 -0.084 0.000 0.875 220 R HN 0.215 nan 8.270 nan 0.000 0.445 221 I N 0.611 121.140 120.570 -0.067 0.000 2.252 221 I HA -0.271 3.899 4.170 0.000 0.000 0.245 221 I C 2.641 178.712 176.117 -0.077 0.000 1.102 221 I CA 1.093 62.352 61.300 -0.069 0.000 1.385 221 I CB -0.172 37.792 38.000 -0.060 0.000 1.064 221 I HN 0.196 nan 8.210 nan 0.000 0.414 222 M N 0.881 120.443 119.600 -0.063 0.000 2.149 222 M HA -0.255 4.225 4.480 0.000 0.000 0.261 222 M C 1.625 177.886 176.300 -0.065 0.000 1.064 222 M CA 1.970 57.233 55.300 -0.061 0.000 1.102 222 M CB -0.201 32.374 32.600 -0.041 0.000 1.369 222 M HN 0.140 nan 8.290 nan 0.000 0.408 223 D N 0.693 121.059 120.400 -0.057 0.000 2.117 223 D HA -0.152 4.488 4.640 0.000 0.000 0.197 223 D C 2.047 178.310 176.300 -0.062 0.000 0.987 223 D CA 1.438 55.408 54.000 -0.050 0.000 0.829 223 D CB -0.482 40.292 40.800 -0.043 0.000 0.961 223 D HN 0.431 nan 8.370 nan 0.000 0.460 224 L N 0.069 121.245 121.223 -0.077 0.000 2.083 224 L HA -0.116 4.224 4.340 0.000 0.000 0.209 224 L C 2.377 179.137 176.870 -0.183 0.000 1.083 224 L CA 0.709 55.490 54.840 -0.097 0.000 0.752 224 L CB -0.245 41.759 42.059 -0.091 0.000 0.899 224 L HN 0.034 nan 8.230 nan 0.000 0.433 225 L N -1.185 119.912 121.223 -0.209 0.000 2.446 225 L HA 0.138 4.478 4.340 0.000 0.000 0.219 225 L C 1.644 178.423 176.870 -0.152 0.000 1.116 225 L CA 0.391 55.063 54.840 -0.281 0.000 0.844 225 L CB -0.670 41.251 42.059 -0.229 0.000 0.970 225 L HN 0.439 nan 8.230 nan 0.000 0.457 226 G N 1.954 110.698 108.800 -0.093 0.000 2.583 226 G HA2 -0.448 3.512 3.960 0.000 0.000 0.292 226 G HA3 -0.448 3.512 3.960 0.000 0.000 0.292 226 G C 0.433 175.311 174.900 -0.037 0.000 1.203 226 G CA 0.533 45.603 45.100 -0.050 0.000 0.987 226 G HN 0.520 nan 8.290 nan 0.000 0.554 227 D N 0.791 121.181 120.400 -0.017 0.000 2.352 227 D HA 0.068 4.708 4.640 0.000 0.000 0.232 227 D C 2.030 178.331 176.300 0.001 0.000 1.055 227 D CA 0.760 54.758 54.000 -0.003 0.000 0.891 227 D CB -0.283 40.523 40.800 0.011 0.000 0.897 227 D HN 0.632 nan 8.370 nan 0.000 0.529 228 R N -0.093 120.397 120.500 -0.017 0.000 2.189 228 R HA 0.069 4.409 4.340 0.000 0.000 0.223 228 R C 0.251 176.529 176.300 -0.038 0.000 1.092 228 R CA 0.383 56.473 56.100 -0.017 0.000 0.989 228 R CB 0.150 30.429 30.300 -0.035 0.000 0.876 228 R HN 0.112 nan 8.270 nan 0.000 0.457 229 V N 3.007 122.893 119.914 -0.046 0.000 2.406 229 V HA 0.105 4.225 4.120 0.000 0.000 0.272 229 V C -0.071 175.998 176.094 -0.043 0.000 1.043 229 V CA -0.322 61.945 62.300 -0.054 0.000 0.915 229 V CB 1.314 33.106 31.823 -0.051 0.000 0.988 229 V HN 0.051 nan 8.190 nan 0.000 0.466 230 K N 6.547 126.909 120.400 -0.064 0.000 2.334 230 K HA 0.532 4.852 4.320 0.000 0.000 0.265 230 K C -0.689 175.877 176.600 -0.056 0.000 1.039 230 K CA -0.327 55.933 56.287 -0.045 0.000 0.920 230 K CB 1.818 34.284 32.500 -0.057 0.000 1.160 230 K HN 0.500 nan 8.250 nan 0.000 0.451 231 L N 1.617 122.818 121.223 -0.036 0.000 2.418 231 L HA 0.170 4.510 4.340 0.000 0.000 0.265 231 L C 0.719 177.562 176.870 -0.044 0.000 1.143 231 L CA -0.191 54.623 54.840 -0.043 0.000 0.809 231 L CB 0.198 42.241 42.059 -0.027 0.000 1.124 231 L HN 0.690 nan 8.230 nan 0.000 0.456 232 E N 0.564 120.724 120.200 -0.066 0.000 2.389 232 E HA -0.229 4.121 4.350 0.000 0.000 0.243 232 E C -0.489 176.073 176.600 -0.064 0.000 1.154 232 E CA 0.285 56.644 56.400 -0.069 0.000 0.723 232 E CB -0.850 28.828 29.700 -0.038 0.000 1.261 232 E HN 0.382 nan 8.360 nan 0.000 0.390 233 R N 0.230 120.678 120.500 -0.087 0.000 2.724 233 R HA 0.245 4.585 4.340 0.000 0.000 0.284 233 R C -2.698 173.536 176.300 -0.111 0.000 1.481 233 R CA -1.952 54.108 56.100 -0.066 0.000 1.652 233 R CB 0.601 30.866 30.300 -0.059 0.000 1.175 233 R HN -0.009 nan 8.270 nan 0.000 0.613 234 P HA 0.017 nan 4.420 nan 0.000 0.271 234 P C -0.319 176.959 177.300 -0.037 0.000 1.226 234 P CA -0.166 62.839 63.100 -0.158 0.000 0.765 234 P CB 0.950 32.564 31.700 -0.144 0.000 0.835 235 V N 5.570 125.468 119.914 -0.026 0.000 2.555 235 V HA 0.073 4.193 4.120 0.000 0.000 0.286 235 V C 1.702 177.829 176.094 0.054 0.000 1.044 235 V CA 0.372 62.681 62.300 0.015 0.000 1.026 235 V CB 0.395 32.212 31.823 -0.010 0.000 0.981 235 V HN 0.536 nan 8.190 nan 0.000 0.480 236 I N 1.882 122.502 120.570 0.084 0.000 4.323 236 I HA 0.447 4.617 4.170 0.000 0.000 0.328 236 I C -0.003 176.219 176.117 0.176 0.000 1.310 236 I CA 0.124 61.502 61.300 0.130 0.000 1.186 236 I CB 0.613 38.680 38.000 0.111 0.000 1.130 236 I HN 0.502 nan 8.210 nan 0.000 0.411 237 Y N 1.804 122.066 120.300 -0.064 0.000 2.436 237 Y HA 0.677 5.227 4.550 -0.000 0.000 0.327 237 Y C -1.917 173.912 175.900 -0.119 0.000 1.138 237 Y CA -1.533 56.507 58.100 -0.101 0.000 1.042 237 Y CB 1.595 40.027 38.460 -0.046 0.000 1.302 237 Y HN -0.015 nan 8.280 nan 0.000 0.439 238 I N 5.783 125.946 120.570 -0.678 0.000 2.466 238 I HA 0.313 4.483 4.170 0.000 0.000 0.289 238 I C -1.394 174.338 176.117 -0.642 0.000 1.026 238 I CA -0.692 60.295 61.300 -0.520 0.000 1.078 238 I CB 1.874 39.717 38.000 -0.262 0.000 1.249 238 I HN 0.526 nan 8.210 nan 0.000 0.429 239 D N 6.010 126.101 120.400 -0.514 0.000 2.481 239 D HA 0.281 4.921 4.640 0.000 0.000 0.246 239 D C -0.312 175.915 176.300 -0.121 0.000 1.109 239 D CA -0.224 53.568 54.000 -0.347 0.000 0.845 239 D CB 1.614 42.239 40.800 -0.292 0.000 1.160 239 D HN 0.502 nan 8.370 nan 0.000 0.534 240 Q N 1.754 121.523 119.800 -0.052 0.000 2.175 240 Q HA 0.081 4.421 4.340 0.000 0.000 0.225 240 Q C 1.164 177.160 176.000 -0.006 0.000 0.837 240 Q CA -0.004 55.788 55.803 -0.020 0.000 1.032 240 Q CB 0.804 29.544 28.738 0.003 0.000 1.137 240 Q HN 0.565 nan 8.270 nan 0.000 0.483 241 T N -2.513 112.042 114.554 0.001 0.000 3.085 241 T HA 0.108 4.458 4.350 0.000 0.000 0.263 241 T C 0.925 175.630 174.700 0.007 0.000 1.127 241 T CA 0.298 62.406 62.100 0.014 0.000 1.103 241 T CB 0.304 69.191 68.868 0.032 0.000 0.921 241 T HN 0.056 nan 8.240 nan 0.000 0.510 242 R N 0.002 120.501 120.500 -0.001 0.000 2.943 242 R HA 0.488 4.828 4.340 0.000 0.000 0.246 242 R C 1.367 177.655 176.300 -0.019 0.000 1.201 242 R CA -0.761 55.336 56.100 -0.005 0.000 1.056 242 R CB 0.879 31.180 30.300 0.001 0.000 1.243 242 R HN 0.081 nan 8.270 nan 0.000 0.498 243 E N 0.613 120.801 120.200 -0.021 0.000 2.058 243 E HA -0.160 4.190 4.350 0.000 0.000 0.194 243 E C -0.299 176.268 176.600 -0.055 0.000 0.997 243 E CA 1.249 57.629 56.400 -0.034 0.000 0.801 243 E CB 0.164 29.848 29.700 -0.027 0.000 0.746 243 E HN 0.279 nan 8.360 nan 0.000 0.450 244 N N 0.173 118.845 118.700 -0.046 0.000 2.443 244 N HA 0.169 4.909 4.740 0.000 0.000 0.295 244 N C -0.927 174.555 175.510 -0.046 0.000 1.076 244 N CA -0.362 52.653 53.050 -0.058 0.000 0.919 244 N CB 2.054 40.519 38.487 -0.037 0.000 1.176 244 N HN -0.150 nan 8.380 nan 0.000 0.487 245 V N 2.166 122.046 119.914 -0.057 0.000 2.637 245 V HA 0.158 4.278 4.120 0.000 0.000 0.296 245 V C 0.514 176.599 176.094 -0.015 0.000 1.046 245 V CA -0.230 62.047 62.300 -0.039 0.000 1.066 245 V CB 0.191 31.993 31.823 -0.034 0.000 0.968 245 V HN 0.369 nan 8.190 nan 0.000 0.483 246 L N 5.482 126.689 121.223 -0.026 0.000 2.296 246 L HA 0.587 4.927 4.340 0.000 0.000 0.286 246 L C -0.644 176.216 176.870 -0.016 0.000 1.023 246 L CA -0.552 54.289 54.840 0.002 0.000 0.812 246 L CB 1.794 43.865 42.059 0.019 0.000 1.223 246 L HN 0.373 nan 8.230 nan 0.000 0.421 247 V N 2.801 122.753 119.914 0.063 0.000 2.444 247 V HA 0.360 4.480 4.120 0.000 0.000 0.294 247 V C -0.244 175.955 176.094 0.175 0.000 1.022 247 V CA -0.624 61.720 62.300 0.072 0.000 0.850 247 V CB 1.803 33.666 31.823 0.067 0.000 0.992 247 V HN 0.730 nan 8.190 nan 0.000 0.426 248 E N 2.873 123.177 120.200 0.174 0.000 2.195 248 E HA 0.665 5.015 4.350 0.000 0.000 0.271 248 E C -0.306 176.402 176.600 0.179 0.000 0.923 248 E CA -0.466 56.063 56.400 0.215 0.000 0.790 248 E CB 1.880 31.737 29.700 0.261 0.000 1.155 248 E HN 0.840 nan 8.360 nan 0.000 0.402 249 T N 0.904 115.568 114.554 0.184 0.000 2.948 249 T HA 0.210 4.560 4.350 0.000 0.000 0.285 249 T C 0.917 175.679 174.700 0.103 0.000 1.019 249 T CA -0.842 61.334 62.100 0.127 0.000 1.013 249 T CB 1.112 70.061 68.868 0.136 0.000 1.117 249 T HN 0.432 nan 8.240 nan 0.000 0.533 250 L N 1.496 122.749 121.223 0.049 0.000 2.131 250 L HA 0.037 4.377 4.340 0.000 0.000 0.210 250 L C 1.792 178.592 176.870 -0.116 0.000 1.092 250 L CA 1.972 56.816 54.840 0.005 0.000 0.759 250 L CB -1.138 40.926 42.059 0.007 0.000 0.903 250 L HN 0.926 nan 8.230 nan 0.000 0.435 251 N N -2.184 116.464 118.700 -0.087 0.000 2.413 251 N HA -0.065 4.675 4.740 0.000 0.000 0.207 251 N C -0.323 175.138 175.510 -0.081 0.000 1.206 251 N CA 0.112 53.070 53.050 -0.154 0.000 0.832 251 N CB -0.707 37.745 38.487 -0.060 0.000 1.037 251 N HN 0.506 nan 8.380 nan 0.000 0.467 252 H N -1.462 117.621 119.070 0.022 0.000 2.756 252 H HA -0.153 4.403 4.556 0.000 0.000 0.315 252 H C -0.896 174.434 175.328 0.003 0.000 1.210 252 H CA 0.231 56.284 56.048 0.008 0.000 1.150 252 H CB -1.495 28.262 29.762 -0.008 0.000 1.463 252 H HN 0.617 nan 8.280 nan 0.000 0.427 253 E N 0.801 121.081 120.200 0.135 0.000 2.207 253 E HA 0.493 4.843 4.350 0.000 0.000 0.270 253 E C -0.076 176.533 176.600 0.015 0.000 0.927 253 E CA -0.998 55.422 56.400 0.033 0.000 0.799 253 E CB 1.394 31.136 29.700 0.070 0.000 1.172 253 E HN 0.080 nan 8.360 nan 0.000 0.404 254 M N 2.460 121.960 119.600 -0.168 0.000 2.311 254 M HA 0.374 4.854 4.480 0.000 0.000 0.325 254 M C -1.359 174.741 176.300 -0.332 0.000 1.061 254 M CA -0.636 54.602 55.300 -0.104 0.000 0.957 254 M CB 0.816 33.382 32.600 -0.057 0.000 1.646 254 M HN 0.507 nan 8.290 nan 0.000 0.434 255 Y N 0.466 120.780 120.300 0.023 0.000 2.393 255 Y HA 0.469 5.019 4.550 0.000 0.000 0.341 255 Y C 0.109 176.013 175.900 0.007 0.000 0.988 255 Y CA -0.657 57.451 58.100 0.013 0.000 1.078 255 Y CB 1.728 40.194 38.460 0.011 0.000 1.203 255 Y HN 0.572 nan 8.280 nan 0.000 0.453 256 E N 1.995 122.268 120.200 0.122 0.000 2.176 256 E HA 0.827 5.177 4.350 0.000 0.000 0.267 256 E C -1.466 175.173 176.600 0.065 0.000 0.893 256 E CA -0.673 55.766 56.400 0.064 0.000 0.761 256 E CB 1.170 30.883 29.700 0.022 0.000 1.133 256 E HN 0.768 nan 8.360 nan 0.000 0.409 257 A N 3.718 126.560 122.820 0.036 0.000 2.594 257 A HA 0.367 4.687 4.320 0.000 0.000 0.291 257 A C 0.006 177.565 177.584 -0.041 0.000 1.105 257 A CA -0.648 51.404 52.037 0.026 0.000 0.694 257 A CB 1.548 20.581 19.000 0.055 0.000 1.291 257 A HN 0.694 nan 8.150 nan 0.000 0.410 258 K N -0.729 119.632 120.400 -0.066 0.000 2.116 258 K HA 0.085 4.405 4.320 0.000 0.000 0.203 258 K C -0.640 175.626 176.600 -0.557 0.000 1.052 258 K CA 1.513 57.628 56.287 -0.288 0.000 0.952 258 K CB -0.079 32.296 32.500 -0.209 0.000 0.729 258 K HN 0.621 nan 8.250 nan 0.000 0.446 259 Y N -1.304 119.019 120.300 0.039 0.000 2.615 259 Y HA 0.398 4.948 4.550 0.000 0.000 0.341 259 Y C -0.627 175.301 175.900 0.046 0.000 1.089 259 Y CA -1.309 56.831 58.100 0.067 0.000 1.049 259 Y CB 1.782 40.282 38.460 0.067 0.000 1.296 259 Y HN -0.425 nan 8.280 nan 0.000 0.470 260 V N 2.924 122.978 119.914 0.233 0.000 2.656 260 V HA 0.479 4.599 4.120 0.000 0.000 0.307 260 V C -0.655 175.487 176.094 0.081 0.000 1.051 260 V CA -0.869 61.495 62.300 0.106 0.000 0.893 260 V CB 2.113 33.963 31.823 0.045 0.000 0.999 260 V HN 0.542 nan 8.190 nan 0.000 0.426 261 I N 2.782 123.370 120.570 0.030 0.000 2.339 261 I HA 0.342 4.512 4.170 0.000 0.000 0.290 261 I C 0.298 176.400 176.117 -0.024 0.000 0.994 261 I CA -0.140 61.157 61.300 -0.006 0.000 1.191 261 I CB 1.880 39.885 38.000 0.008 0.000 1.343 261 I HN 0.605 nan 8.210 nan 0.000 0.458 262 S N 5.327 120.979 115.700 -0.080 0.000 2.411 262 S HA 0.515 4.985 4.470 0.000 0.000 0.294 262 S C 0.465 175.147 174.600 0.136 0.000 1.115 262 S CA -0.451 57.776 58.200 0.046 0.000 1.071 262 S CB 0.579 63.842 63.200 0.105 0.000 0.967 262 S HN 0.720 nan 8.310 nan 0.000 0.488 263 A N 5.778 128.667 122.820 0.115 0.000 2.713 263 A HA 0.436 4.756 4.320 0.000 0.000 0.296 263 A C 0.386 178.050 177.584 0.133 0.000 1.255 263 A CA -0.658 51.453 52.037 0.123 0.000 0.955 263 A CB -0.497 18.551 19.000 0.080 0.000 1.149 263 A HN 0.901 nan 8.150 nan 0.000 0.538 264 I N -3.791 116.876 120.570 0.161 0.000 2.707 264 I HA 0.654 4.824 4.170 0.000 0.000 0.309 264 I C -2.865 173.350 176.117 0.164 0.000 1.001 264 I CA -3.043 58.350 61.300 0.155 0.000 1.129 264 I CB 1.257 39.351 38.000 0.156 0.000 1.308 264 I HN -0.165 nan 8.210 nan 0.000 0.466 265 P HA 0.110 nan 4.420 nan 0.000 0.264 265 P C -2.162 175.197 177.300 0.098 0.000 1.183 265 P CA -0.593 62.579 63.100 0.120 0.000 0.763 265 P CB -0.026 31.731 31.700 0.096 0.000 0.807 266 P HA -0.238 nan 4.420 nan 0.000 0.215 266 P C 1.626 178.916 177.300 -0.016 0.000 1.163 266 P CA 1.925 65.037 63.100 0.020 0.000 0.894 266 P CB -0.284 31.398 31.700 -0.029 0.000 0.791 267 T N -1.341 113.177 114.554 -0.060 0.000 2.881 267 T HA -0.074 4.276 4.350 0.000 0.000 0.270 267 T C 1.540 176.235 174.700 -0.008 0.000 1.068 267 T CA 0.741 62.794 62.100 -0.077 0.000 1.131 267 T CB -0.832 67.954 68.868 -0.135 0.000 0.871 267 T HN -0.041 nan 8.240 nan 0.000 0.479 268 L N 0.442 121.689 121.223 0.040 0.000 2.549 268 L HA 0.099 4.439 4.340 0.000 0.000 0.229 268 L C 2.788 179.736 176.870 0.130 0.000 1.158 268 L CA 0.725 55.617 54.840 0.086 0.000 0.842 268 L CB -0.756 41.378 42.059 0.126 0.000 0.952 268 L HN 0.360 nan 8.230 nan 0.000 0.452 269 G N -0.116 108.772 108.800 0.146 0.000 2.479 269 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 269 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 269 G C 1.596 176.645 174.900 0.248 0.000 1.115 269 G CA 0.273 45.521 45.100 0.247 0.000 0.757 269 G HN 0.164 nan 8.290 nan 0.000 0.560 270 M N 0.371 120.042 119.600 0.119 0.000 2.358 270 M HA -0.003 4.477 4.480 0.000 0.000 0.264 270 M C 2.081 178.401 176.300 0.034 0.000 1.064 270 M CA 1.002 56.340 55.300 0.063 0.000 1.093 270 M CB -0.500 32.098 32.600 -0.003 0.000 1.401 270 M HN 0.241 nan 8.290 nan 0.000 0.440 271 K N 0.101 120.545 120.400 0.073 0.000 2.486 271 K HA 0.154 4.474 4.320 0.000 0.000 0.194 271 K C 0.418 177.073 176.600 0.092 0.000 1.033 271 K CA 0.428 56.767 56.287 0.086 0.000 1.004 271 K CB 0.158 32.743 32.500 0.142 0.000 0.798 271 K HN 0.328 nan 8.250 nan 0.000 0.495 272 I N 1.284 121.869 120.570 0.026 0.000 2.377 272 I HA 0.124 4.294 4.170 0.000 0.000 0.293 272 I C 0.162 176.128 176.117 -0.252 0.000 0.987 272 I CA -0.742 60.475 61.300 -0.138 0.000 1.185 272 I CB 1.273 39.031 38.000 -0.403 0.000 1.341 272 I HN 0.041 nan 8.210 nan 0.000 0.455 273 H N 6.034 125.001 119.070 -0.171 0.000 2.527 273 H HA 0.340 4.896 4.556 -0.000 0.000 0.321 273 H C -1.094 174.142 175.328 -0.153 0.000 1.087 273 H CA -0.201 55.847 56.048 -0.000 0.000 1.337 273 H CB 1.139 30.991 29.762 0.150 0.000 1.440 273 H HN 0.324 nan 8.280 nan 0.000 0.490 274 F N 1.928 121.987 119.950 0.182 0.000 2.443 274 F HA 0.167 4.694 4.527 -0.000 0.000 0.335 274 F C 0.603 176.452 175.800 0.081 0.000 1.104 274 F CA -0.724 57.314 58.000 0.064 0.000 1.013 274 F CB 1.341 40.362 39.000 0.036 0.000 1.136 274 F HN 0.471 nan 8.300 nan 0.000 0.470 275 N N 4.367 123.153 118.700 0.145 0.000 2.461 275 N HA 0.421 5.161 4.740 0.000 0.000 0.284 275 N C -3.023 172.533 175.510 0.076 0.000 1.049 275 N CA -2.358 50.770 53.050 0.131 0.000 0.889 275 N CB 2.137 40.724 38.487 0.166 0.000 1.365 275 N HN 0.074 nan 8.380 nan 0.000 0.499 276 P HA 0.311 nan 4.420 nan 0.000 0.274 276 P C -2.646 174.729 177.300 0.125 0.000 1.260 276 P CA -0.980 62.178 63.100 0.096 0.000 0.793 276 P CB -0.366 31.369 31.700 0.059 0.000 1.048 277 P HA 0.088 nan 4.420 nan 0.000 0.268 277 P C 0.093 177.408 177.300 0.024 0.000 1.208 277 P CA 0.223 63.384 63.100 0.102 0.000 0.777 277 P CB 0.178 31.920 31.700 0.070 0.000 0.875 278 L N 3.245 124.434 121.223 -0.055 0.000 2.483 278 L HA 0.126 4.466 4.340 0.000 0.000 0.275 278 L C -1.653 175.165 176.870 -0.087 0.000 1.220 278 L CA -1.527 53.213 54.840 -0.168 0.000 0.833 278 L CB -0.698 41.174 42.059 -0.311 0.000 1.102 278 L HN 0.302 nan 8.230 nan 0.000 0.490 279 P HA -0.055 nan 4.420 nan 0.000 0.268 279 P C 0.663 177.932 177.300 -0.051 0.000 1.208 279 P CA -0.203 62.864 63.100 -0.054 0.000 0.777 279 P CB 0.454 32.122 31.700 -0.055 0.000 0.875 280 M N 1.715 121.298 119.600 -0.030 0.000 2.089 280 M HA -0.235 4.245 4.480 0.000 0.000 0.257 280 M C 1.239 177.546 176.300 0.012 0.000 1.071 280 M CA 2.317 57.610 55.300 -0.011 0.000 1.096 280 M CB -0.363 32.233 32.600 -0.007 0.000 1.330 280 M HN 0.184 nan 8.290 nan 0.000 0.403 281 M N -0.370 119.233 119.600 0.004 0.000 2.086 281 M HA -0.164 4.316 4.480 0.000 0.000 0.261 281 M C 2.301 178.642 176.300 0.069 0.000 1.067 281 M CA 1.799 57.139 55.300 0.067 0.000 1.116 281 M CB -1.513 31.070 32.600 -0.029 0.000 1.348 281 M HN 0.427 nan 8.290 nan 0.000 0.407 282 R N 0.362 120.832 120.500 -0.050 0.000 2.092 282 R HA -0.172 4.168 4.340 0.000 0.000 0.231 282 R C 2.019 178.236 176.300 -0.139 0.000 1.119 282 R CA 1.727 57.749 56.100 -0.130 0.000 0.970 282 R CB -0.226 29.947 30.300 -0.211 0.000 0.864 282 R HN 0.344 nan 8.270 nan 0.000 0.440 283 N N 0.468 119.103 118.700 -0.109 0.000 2.061 283 N HA -0.228 4.512 4.740 0.000 0.000 0.193 283 N C 1.588 177.035 175.510 -0.105 0.000 1.030 283 N CA 1.942 54.935 53.050 -0.096 0.000 0.856 283 N CB 0.007 38.461 38.487 -0.056 0.000 1.023 283 N HN 0.348 nan 8.380 nan 0.000 0.424 284 Q N -1.088 118.658 119.800 -0.091 0.000 2.163 284 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 284 Q C 1.983 177.731 176.000 -0.421 0.000 0.954 284 Q CA 0.599 56.292 55.803 -0.182 0.000 0.851 284 Q CB -0.121 28.582 28.738 -0.059 0.000 0.928 284 Q HN 0.489 nan 8.270 nan 0.000 0.459 285 M N 1.684 121.039 119.600 -0.407 0.000 2.082 285 M HA -0.179 4.301 4.480 0.000 0.000 0.258 285 M C 2.016 178.085 176.300 -0.385 0.000 1.069 285 M CA 1.703 56.707 55.300 -0.492 0.000 1.102 285 M CB -0.500 31.985 32.600 -0.191 0.000 1.336 285 M HN 0.307 nan 8.290 nan 0.000 0.404 286 I N -1.628 118.781 120.570 -0.268 0.000 3.334 286 I HA -0.079 4.091 4.170 0.000 0.000 0.282 286 I C 1.495 177.484 176.117 -0.214 0.000 1.313 286 I CA 1.392 62.563 61.300 -0.214 0.000 1.396 286 I CB -1.024 36.897 38.000 -0.133 0.000 1.054 286 I HN 0.323 nan 8.210 nan 0.000 0.495 287 T N -2.502 111.902 114.554 -0.250 0.000 3.069 287 T HA 0.285 4.635 4.350 0.000 0.000 0.252 287 T C 1.484 176.015 174.700 -0.281 0.000 1.053 287 T CA -0.223 61.742 62.100 -0.225 0.000 0.964 287 T CB -0.020 68.738 68.868 -0.183 0.000 1.005 287 T HN 0.410 nan 8.240 nan 0.000 0.532 288 R N 0.933 121.206 120.500 -0.380 0.000 2.508 288 R HA 0.324 4.664 4.340 0.000 0.000 0.300 288 R C -0.094 175.884 176.300 -0.536 0.000 0.970 288 R CA 0.006 55.850 56.100 -0.426 0.000 1.102 288 R CB 1.368 31.357 30.300 -0.518 0.000 1.246 288 R HN 0.430 nan 8.270 nan 0.000 0.539 289 V N -0.700 118.878 119.914 -0.559 0.000 2.383 289 V HA 0.473 4.593 4.120 0.000 0.000 0.261 289 V C -2.700 173.032 176.094 -0.602 0.000 0.987 289 V CA -2.376 59.478 62.300 -0.744 0.000 0.853 289 V CB 0.695 32.042 31.823 -0.794 0.000 1.095 289 V HN -0.114 nan 8.190 nan 0.000 0.461 290 P HA 0.491 nan 4.420 nan 0.000 0.276 290 P C -0.616 176.360 177.300 -0.540 0.000 1.252 290 P CA -0.329 62.432 63.100 -0.565 0.000 0.802 290 P CB 1.782 33.121 31.700 -0.601 0.000 1.035 291 L N 0.368 121.453 121.223 -0.230 0.000 2.375 291 L HA 0.569 4.909 4.340 0.000 0.000 0.268 291 L C 1.503 178.424 176.870 0.086 0.000 1.058 291 L CA -0.130 54.674 54.840 -0.060 0.000 0.803 291 L CB 0.399 42.456 42.059 -0.003 0.000 1.212 291 L HN 0.473 nan 8.230 nan 0.000 0.451 292 G N -0.035 108.845 108.800 0.133 0.000 2.631 292 G HA2 0.408 4.368 3.960 0.000 0.000 0.271 292 G HA3 0.408 4.368 3.960 0.000 0.000 0.271 292 G C -0.764 174.136 174.900 0.001 0.000 1.302 292 G CA -0.356 44.789 45.100 0.076 0.000 1.002 292 G HN 0.500 nan 8.290 nan 0.000 0.519 293 S N -1.422 114.248 115.700 -0.050 0.000 2.561 293 S HA 0.592 5.062 4.470 0.000 0.000 0.303 293 S C -1.047 173.530 174.600 -0.039 0.000 1.110 293 S CA -0.507 57.688 58.200 -0.008 0.000 1.034 293 S CB 1.713 64.922 63.200 0.016 0.000 1.010 293 S HN 0.857 nan 8.310 nan 0.000 0.482 294 V N 4.782 124.722 119.914 0.042 0.000 3.000 294 V HA 0.559 4.679 4.120 0.000 0.000 0.300 294 V C -1.971 174.270 176.094 0.244 0.000 1.251 294 V CA -0.728 61.628 62.300 0.093 0.000 0.972 294 V CB 1.754 33.560 31.823 -0.029 0.000 1.065 294 V HN 0.882 nan 8.190 nan 0.000 0.431 295 I N 5.368 126.093 120.570 0.259 0.000 2.362 295 I HA 0.512 4.682 4.170 0.000 0.000 0.289 295 I C -0.174 176.169 176.117 0.376 0.000 0.994 295 I CA -0.599 60.871 61.300 0.284 0.000 1.158 295 I CB 1.678 39.788 38.000 0.183 0.000 1.315 295 I HN 0.526 nan 8.210 nan 0.000 0.451 296 K N 5.995 126.652 120.400 0.429 0.000 2.227 296 K HA 0.558 4.878 4.320 0.000 0.000 0.280 296 K C -1.411 175.298 176.600 0.182 0.000 1.041 296 K CA -0.309 56.201 56.287 0.373 0.000 0.905 296 K CB 0.881 33.669 32.500 0.479 0.000 1.068 296 K HN 0.693 nan 8.250 nan 0.000 0.470 297 C N 5.403 124.768 119.300 0.108 0.000 2.441 297 C HA 0.563 5.023 4.460 0.000 0.000 0.318 297 C C -0.817 174.214 174.990 0.068 0.000 1.222 297 C CA -1.091 57.987 59.018 0.099 0.000 1.474 297 C CB 0.026 27.935 27.740 0.282 0.000 2.125 297 C HN 0.731 nan 8.230 nan 0.000 0.479 298 I N 3.105 123.671 120.570 -0.006 0.000 2.410 298 I HA 0.403 4.573 4.170 0.000 0.000 0.286 298 I C -0.250 175.891 176.117 0.040 0.000 1.009 298 I CA -0.116 61.152 61.300 -0.053 0.000 1.111 298 I CB 1.405 39.326 38.000 -0.133 0.000 1.262 298 I HN 0.356 nan 8.210 nan 0.000 0.443 299 V N 6.817 126.762 119.914 0.050 0.000 2.370 299 V HA 0.366 4.486 4.120 0.000 0.000 0.279 299 V C -0.564 175.389 176.094 -0.235 0.000 1.029 299 V CA -0.666 61.680 62.300 0.078 0.000 0.870 299 V CB 0.686 32.600 31.823 0.151 0.000 0.984 299 V HN 0.402 nan 8.190 nan 0.000 0.451 300 Y N 4.204 124.468 120.300 -0.060 0.000 2.352 300 Y HA 0.661 5.211 4.550 -0.000 0.000 0.326 300 Y C -0.222 175.547 175.900 -0.218 0.000 1.166 300 Y CA -0.381 57.726 58.100 0.013 0.000 1.182 300 Y CB 1.289 39.849 38.460 0.166 0.000 1.216 300 Y HN 0.529 nan 8.280 nan 0.000 0.474 301 Y N -0.181 120.373 120.300 0.422 0.000 2.609 301 Y HA 0.281 4.831 4.550 0.000 0.000 0.342 301 Y C 1.113 177.162 175.900 0.248 0.000 1.058 301 Y CA -1.390 56.928 58.100 0.363 0.000 1.055 301 Y CB 1.901 40.673 38.460 0.520 0.000 1.292 301 Y HN 0.494 nan 8.280 nan 0.000 0.476 302 K N 0.270 120.888 120.400 0.364 0.000 2.057 302 K HA -0.052 4.268 4.320 0.000 0.000 0.207 302 K C -0.414 176.261 176.600 0.124 0.000 1.049 302 K CA 1.556 57.952 56.287 0.181 0.000 0.931 302 K CB 0.242 32.818 32.500 0.128 0.000 0.714 302 K HN 0.629 nan 8.250 nan 0.000 0.440 303 E N -0.459 119.830 120.200 0.149 0.000 2.408 303 E HA 0.200 4.551 4.350 0.000 0.000 0.275 303 E C -2.676 173.805 176.600 -0.198 0.000 0.935 303 E CA -2.120 54.274 56.400 -0.009 0.000 0.775 303 E CB 1.966 31.649 29.700 -0.028 0.000 1.277 303 E HN -0.029 nan 8.360 nan 0.000 0.455 304 P HA 0.085 nan 4.420 nan 0.000 0.230 304 P C 0.655 177.022 177.300 -1.555 0.000 1.791 304 P CA -0.112 62.070 63.100 -1.529 0.000 1.020 304 P CB -1.163 29.940 31.700 -0.994 0.000 1.977 305 F N 0.030 119.420 119.950 -0.934 0.000 2.269 305 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 305 F C 1.724 177.358 175.800 -0.276 0.000 1.082 305 F CA -0.052 57.692 58.000 -0.426 0.000 1.360 305 F CB -1.704 37.175 39.000 -0.201 0.000 1.041 305 F HN 0.126 nan 8.300 nan 0.000 0.512 306 W N 1.356 122.292 121.300 -0.608 0.000 2.374 306 W HA 0.016 4.676 4.660 0.000 0.000 0.288 306 W C 2.044 178.505 176.519 -0.096 0.000 1.218 306 W CA 0.924 58.118 57.345 -0.252 0.000 1.245 306 W CB -1.130 28.117 29.460 -0.355 0.000 1.126 306 W HN -0.134 nan 8.180 nan 0.000 0.545 307 R N 1.256 121.529 120.500 -0.380 0.000 2.120 307 R HA -0.090 4.250 4.340 0.000 0.000 0.234 307 R C 2.060 178.276 176.300 -0.140 0.000 1.123 307 R CA 1.739 57.723 56.100 -0.193 0.000 0.975 307 R CB -0.465 29.661 30.300 -0.290 0.000 0.866 307 R HN 0.298 nan 8.270 nan 0.000 0.446 308 K N 0.726 121.037 120.400 -0.148 0.000 2.283 308 K HA -0.102 4.218 4.320 0.000 0.000 0.202 308 K C 1.315 177.851 176.600 -0.106 0.000 1.048 308 K CA 0.963 57.191 56.287 -0.098 0.000 0.948 308 K CB 0.062 32.525 32.500 -0.063 0.000 0.742 308 K HN 0.160 nan 8.250 nan 0.000 0.458 309 K N 0.916 121.232 120.400 -0.142 0.000 2.410 309 K HA -0.021 4.299 4.320 0.000 0.000 0.200 309 K C -0.491 175.793 176.600 -0.526 0.000 1.023 309 K CA 0.056 56.158 56.287 -0.309 0.000 1.149 309 K CB 0.294 32.592 32.500 -0.336 0.000 0.859 309 K HN 0.005 nan 8.250 nan 0.000 0.514 310 D N 0.333 120.563 120.400 -0.284 0.000 2.800 310 D HA -0.212 4.428 4.640 0.000 0.000 0.232 310 D C -1.401 174.817 176.300 -0.136 0.000 1.137 310 D CA 0.894 54.781 54.000 -0.189 0.000 0.718 310 D CB -1.453 39.254 40.800 -0.155 0.000 1.084 310 D HN 0.346 nan 8.370 nan 0.000 0.432 311 Y N -0.809 119.524 120.300 0.056 0.000 2.352 311 Y HA 0.316 4.866 4.550 0.000 0.000 0.339 311 Y C 2.021 177.997 175.900 0.126 0.000 0.992 311 Y CA -0.942 57.192 58.100 0.057 0.000 1.100 311 Y CB 1.283 39.786 38.460 0.071 0.000 1.192 311 Y HN 0.255 nan 8.280 nan 0.000 0.458 312 C N -0.902 118.518 119.300 0.200 0.000 2.468 312 C HA 0.438 4.898 4.460 0.000 0.000 0.277 312 C C 1.722 176.780 174.990 0.114 0.000 1.400 312 C CA 0.662 59.774 59.018 0.157 0.000 1.770 312 C CB -0.885 26.872 27.740 0.029 0.000 1.905 312 C HN 1.217 nan 8.230 nan 0.000 0.519 313 G N -0.388 108.314 108.800 -0.163 0.000 2.255 313 G HA2 -0.112 3.848 3.960 0.000 0.000 0.196 313 G HA3 -0.112 3.848 3.960 0.000 0.000 0.196 313 G C 0.023 174.588 174.900 -0.558 0.000 0.998 313 G CA 0.155 44.843 45.100 -0.687 0.000 0.656 313 G HN 0.545 nan 8.290 nan 0.000 0.490 314 T N 2.391 116.719 114.554 -0.375 0.000 2.779 314 T HA 0.626 4.976 4.350 0.000 0.000 0.296 314 T C 0.273 174.770 174.700 -0.338 0.000 0.938 314 T CA 0.602 62.464 62.100 -0.396 0.000 1.119 314 T CB 0.839 69.534 68.868 -0.289 0.000 0.891 314 T HN 0.277 nan 8.240 nan 0.000 0.526 315 M N 4.028 123.411 119.600 -0.362 0.000 2.263 315 M HA 0.480 4.960 4.480 0.000 0.000 0.295 315 M C -0.893 175.403 176.300 -0.006 0.000 1.028 315 M CA -0.564 54.639 55.300 -0.163 0.000 0.921 315 M CB 2.198 34.672 32.600 -0.211 0.000 1.601 315 M HN 0.417 nan 8.290 nan 0.000 0.440 316 I N 4.864 125.581 120.570 0.245 0.000 2.330 316 I HA 0.425 4.595 4.170 0.000 0.000 0.286 316 I C -0.827 175.557 176.117 0.445 0.000 1.025 316 I CA -0.283 61.272 61.300 0.424 0.000 1.197 316 I CB 0.780 39.066 38.000 0.477 0.000 1.358 316 I HN 0.600 nan 8.210 nan 0.000 0.467 317 I N 5.266 126.050 120.570 0.356 0.000 2.390 317 I HA 0.292 4.462 4.170 0.000 0.000 0.283 317 I C -0.347 175.946 176.117 0.294 0.000 1.016 317 I CA -0.486 60.999 61.300 0.308 0.000 1.151 317 I CB 1.229 39.344 38.000 0.193 0.000 1.293 317 I HN 0.450 nan 8.210 nan 0.000 0.458 318 D N 4.657 125.234 120.400 0.295 0.000 2.253 318 D HA 0.693 5.333 4.640 0.000 0.000 0.249 318 D C 0.078 176.495 176.300 0.195 0.000 1.049 318 D CA 0.395 54.536 54.000 0.236 0.000 0.929 318 D CB 1.989 42.923 40.800 0.223 0.000 1.176 318 D HN 0.796 nan 8.370 nan 0.000 0.437 319 G N 2.121 111.016 108.800 0.159 0.000 2.697 319 G HA2 -0.106 3.854 3.960 0.000 0.000 0.684 319 G HA3 -0.106 3.854 3.960 0.000 0.000 0.684 319 G C 0.404 175.381 174.900 0.128 0.000 1.274 319 G CA 0.055 45.235 45.100 0.133 0.000 0.806 319 G HN 0.424 nan 8.290 nan 0.000 0.644 320 E N 0.464 120.734 120.200 0.117 0.000 2.150 320 E HA -0.054 4.296 4.350 0.000 0.000 0.193 320 E C 2.132 178.795 176.600 0.106 0.000 0.985 320 E CA 2.420 58.899 56.400 0.131 0.000 0.814 320 E CB 0.043 29.815 29.700 0.121 0.000 0.752 320 E HN 0.664 nan 8.360 nan 0.000 0.466 321 E N 0.443 120.696 120.200 0.089 0.000 2.204 321 E HA 0.050 4.400 4.350 0.000 0.000 0.194 321 E C 0.426 177.059 176.600 0.055 0.000 0.989 321 E CA 0.918 57.358 56.400 0.067 0.000 0.824 321 E CB -0.376 29.362 29.700 0.064 0.000 0.756 321 E HN 0.284 nan 8.360 nan 0.000 0.477 322 A N 2.641 125.504 122.820 0.072 0.000 2.451 322 A HA 0.182 4.502 4.320 0.000 0.000 0.266 322 A C -1.393 176.219 177.584 0.047 0.000 1.119 322 A CA -1.171 50.901 52.037 0.059 0.000 0.786 322 A CB 0.197 19.253 19.000 0.094 0.000 1.061 322 A HN -0.006 nan 8.150 nan 0.000 0.503 323 P HA -0.043 nan 4.420 nan 0.000 0.219 323 P C 0.245 177.578 177.300 0.055 0.000 1.150 323 P CA 0.965 64.073 63.100 0.013 0.000 0.814 323 P CB 0.102 31.793 31.700 -0.016 0.000 0.787 324 V N 0.228 120.196 119.914 0.089 0.000 2.417 324 V HA 0.474 4.594 4.120 0.000 0.000 0.291 324 V C 1.158 177.371 176.094 0.198 0.000 1.024 324 V CA -0.125 62.277 62.300 0.170 0.000 0.861 324 V CB 1.326 33.282 31.823 0.221 0.000 0.985 324 V HN -0.021 nan 8.190 nan 0.000 0.436 325 A N 4.424 127.390 122.820 0.244 0.000 2.220 325 A HA 0.339 4.659 4.320 0.000 0.000 0.211 325 A C 0.113 177.924 177.584 0.378 0.000 1.176 325 A CA 0.494 52.695 52.037 0.274 0.000 0.834 325 A CB 0.177 19.324 19.000 0.245 0.000 0.868 325 A HN 0.759 nan 8.150 nan 0.000 0.488 326 Y N -0.077 120.350 120.300 0.211 0.000 2.442 326 Y HA 0.462 5.012 4.550 0.000 0.000 0.330 326 Y C -0.421 175.540 175.900 0.102 0.000 1.100 326 Y CA -0.442 57.770 58.100 0.187 0.000 1.034 326 Y CB 1.482 40.104 38.460 0.269 0.000 1.285 326 Y HN 0.127 nan 8.280 nan 0.000 0.440 327 T N 4.016 118.245 114.554 -0.543 0.000 2.906 327 T HA 0.878 5.228 4.350 0.000 0.000 0.295 327 T C -1.509 172.751 174.700 -0.733 0.000 1.075 327 T CA -0.820 60.955 62.100 -0.542 0.000 1.005 327 T CB 1.879 70.418 68.868 -0.549 0.000 1.136 327 T HN 0.602 nan 8.240 nan 0.000 0.498 328 L N 1.077 122.000 121.223 -0.500 0.000 2.409 328 L HA 0.493 4.833 4.340 0.000 0.000 0.262 328 L C -0.669 176.011 176.870 -0.317 0.000 0.992 328 L CA -1.258 53.352 54.840 -0.383 0.000 0.817 328 L CB 2.244 44.159 42.059 -0.240 0.000 1.350 328 L HN 0.744 nan 8.230 nan 0.000 0.411 329 D N 0.926 121.173 120.400 -0.255 0.000 2.450 329 D HA -0.044 4.596 4.640 0.000 0.000 0.247 329 D C -0.229 176.086 176.300 0.025 0.000 1.162 329 D CA 0.623 54.549 54.000 -0.123 0.000 0.879 329 D CB 1.184 42.037 40.800 0.088 0.000 1.163 329 D HN 0.511 nan 8.370 nan 0.000 0.472 330 D N 1.805 122.227 120.400 0.037 0.000 2.501 330 D HA 0.073 4.713 4.640 0.000 0.000 0.224 330 D C -0.340 176.040 176.300 0.135 0.000 1.202 330 D CA -0.153 53.896 54.000 0.082 0.000 0.829 330 D CB 0.383 41.169 40.800 -0.024 0.000 1.023 330 D HN 0.234 nan 8.370 nan 0.000 0.499 331 T N 1.616 116.290 114.554 0.200 0.000 2.946 331 T HA 0.006 4.356 4.350 0.000 0.000 0.311 331 T C 0.539 175.313 174.700 0.124 0.000 1.063 331 T CA -0.045 62.171 62.100 0.194 0.000 1.139 331 T CB 0.752 69.743 68.868 0.205 0.000 0.994 331 T HN -0.064 nan 8.240 nan 0.000 0.547 332 K N 3.841 124.279 120.400 0.063 0.000 2.336 332 K HA 0.077 4.397 4.320 0.000 0.000 0.262 332 K C -1.398 175.093 176.600 -0.182 0.000 0.992 332 K CA -1.869 54.358 56.287 -0.100 0.000 0.927 332 K CB 0.159 32.637 32.500 -0.037 0.000 0.956 332 K HN 0.329 nan 8.250 nan 0.000 0.495 333 P HA -0.140 nan 4.420 nan 0.000 0.219 333 P C 0.385 177.613 177.300 -0.120 0.000 1.146 333 P CA 1.371 64.258 63.100 -0.355 0.000 0.808 333 P CB 0.327 31.712 31.700 -0.523 0.000 0.779 334 E N -1.010 119.140 120.200 -0.083 0.000 2.338 334 E HA 0.097 4.447 4.350 0.000 0.000 0.197 334 E C 1.608 178.203 176.600 -0.009 0.000 1.007 334 E CA 1.115 57.502 56.400 -0.021 0.000 0.849 334 E CB -0.849 28.860 29.700 0.015 0.000 0.774 334 E HN 0.330 nan 8.360 nan 0.000 0.506 335 G N 0.540 109.337 108.800 -0.006 0.000 2.176 335 G HA2 -0.274 3.686 3.960 0.000 0.000 0.232 335 G HA3 -0.274 3.686 3.960 0.000 0.000 0.232 335 G C 0.091 174.990 174.900 -0.002 0.000 0.986 335 G CA 0.214 45.309 45.100 -0.009 0.000 0.643 335 G HN 0.366 nan 8.290 nan 0.000 0.522 336 N N -0.689 118.032 118.700 0.034 0.000 2.530 336 N HA 0.534 5.274 4.740 0.000 0.000 0.283 336 N C 0.543 176.150 175.510 0.162 0.000 1.238 336 N CA -0.849 52.204 53.050 0.005 0.000 0.971 336 N CB 0.012 38.432 38.487 -0.112 0.000 1.195 336 N HN 0.601 nan 8.380 nan 0.000 0.583 337 Y N -2.780 117.554 120.300 0.056 0.000 3.168 337 Y HA -0.179 4.371 4.550 0.000 0.000 0.207 337 Y C 0.626 176.666 175.900 0.234 0.000 1.280 337 Y CA 0.324 58.511 58.100 0.145 0.000 1.235 337 Y CB -2.353 36.156 38.460 0.083 0.000 1.370 337 Y HN 0.761 nan 8.280 nan 0.000 0.537 338 A N 0.292 123.278 122.820 0.277 0.000 2.587 338 A HA 0.528 4.848 4.320 0.000 0.000 0.235 338 A C 0.757 178.594 177.584 0.421 0.000 1.044 338 A CA 0.679 52.894 52.037 0.297 0.000 0.754 338 A CB 0.075 19.179 19.000 0.173 0.000 0.968 338 A HN 1.530 nan 8.150 nan 0.000 0.509 339 A N 2.372 125.448 122.820 0.426 0.000 2.605 339 A HA 0.615 4.935 4.320 0.000 0.000 0.294 339 A C -1.028 176.560 177.584 0.006 0.000 1.062 339 A CA -0.540 51.557 52.037 0.099 0.000 0.682 339 A CB 0.950 19.682 19.000 -0.448 0.000 1.278 339 A HN 0.730 nan 8.150 nan 0.000 0.410 340 I N 2.589 123.058 120.570 -0.168 0.000 2.389 340 I HA 0.367 4.537 4.170 0.000 0.000 0.288 340 I C -0.167 175.796 176.117 -0.256 0.000 0.999 340 I CA -0.399 60.663 61.300 -0.398 0.000 1.129 340 I CB 1.639 39.248 38.000 -0.652 0.000 1.288 340 I HN 0.761 nan 8.210 nan 0.000 0.444 341 M N 5.724 125.167 119.600 -0.261 0.000 2.188 341 M HA 0.600 5.080 4.480 0.000 0.000 0.357 341 M C -0.307 175.836 176.300 -0.263 0.000 1.204 341 M CA -0.106 55.067 55.300 -0.212 0.000 1.095 341 M CB 1.083 33.579 32.600 -0.172 0.000 1.604 341 M HN 0.709 nan 8.290 nan 0.000 0.464 342 G N 4.425 113.121 108.800 -0.174 0.000 2.612 342 G HA2 0.690 4.650 3.960 0.000 0.000 0.298 342 G HA3 0.690 4.650 3.960 0.000 0.000 0.298 342 G C -1.970 172.859 174.900 -0.119 0.000 1.336 342 G CA -0.551 44.486 45.100 -0.104 0.000 0.953 342 G HN 0.650 nan 8.290 nan 0.000 0.482 343 F N 0.491 120.582 119.950 0.235 0.000 2.436 343 F HA 0.505 5.032 4.527 0.000 0.000 0.340 343 F C 0.533 176.439 175.800 0.177 0.000 1.113 343 F CA -0.726 57.412 58.000 0.229 0.000 1.022 343 F CB 2.197 41.360 39.000 0.271 0.000 1.128 343 F HN 0.059 nan 8.300 nan 0.000 0.466 344 I N 5.174 125.949 120.570 0.341 0.000 2.304 344 I HA 0.272 4.442 4.170 0.000 0.000 0.291 344 I C -0.690 175.513 176.117 0.144 0.000 1.018 344 I CA -0.293 61.123 61.300 0.193 0.000 1.260 344 I CB 0.772 38.853 38.000 0.135 0.000 1.390 344 I HN 0.382 nan 8.210 nan 0.000 0.475 345 L N 6.442 127.712 121.223 0.078 0.000 2.325 345 L HA 0.707 5.047 4.340 0.000 0.000 0.278 345 L C 0.968 177.805 176.870 -0.055 0.000 1.023 345 L CA -0.208 54.640 54.840 0.013 0.000 0.811 345 L CB 1.540 43.616 42.059 0.029 0.000 1.249 345 L HN 0.901 nan 8.230 nan 0.000 0.431 346 A N 2.105 124.886 122.820 -0.064 0.000 5.308 346 A HA -0.368 3.952 4.320 0.000 0.000 0.321 346 A C 1.709 179.287 177.584 -0.010 0.000 1.849 346 A CA 1.573 53.581 52.037 -0.048 0.000 0.713 346 A CB -1.620 17.353 19.000 -0.046 0.000 1.360 346 A HN 1.089 nan 8.150 nan 0.000 0.384 347 H N 0.994 120.057 119.070 -0.011 0.000 2.457 347 H HA -0.046 4.510 4.556 -0.000 0.000 0.297 347 H C 1.673 177.019 175.328 0.031 0.000 1.092 347 H CA 1.873 57.932 56.048 0.018 0.000 1.309 347 H CB -0.376 29.406 29.762 0.033 0.000 1.382 347 H HN 0.737 nan 8.280 nan 0.000 0.535 348 K N 0.708 120.768 120.400 -0.567 0.000 2.211 348 K HA 0.065 4.385 4.320 0.000 0.000 0.203 348 K C 2.573 179.112 176.600 -0.101 0.000 1.050 348 K CA 0.879 56.959 56.287 -0.346 0.000 0.945 348 K CB 0.043 32.353 32.500 -0.317 0.000 0.732 348 K HN 0.336 nan 8.250 nan 0.000 0.451 349 A N 1.750 124.539 122.820 -0.051 0.000 1.933 349 A HA -0.165 4.155 4.320 0.000 0.000 0.218 349 A C 2.006 179.604 177.584 0.024 0.000 1.175 349 A CA 1.206 53.253 52.037 0.017 0.000 0.628 349 A CB -0.271 18.752 19.000 0.039 0.000 0.814 349 A HN 0.204 nan 8.150 nan 0.000 0.444 350 R N -0.503 120.011 120.500 0.023 0.000 2.073 350 R HA -0.038 4.302 4.340 0.000 0.000 0.229 350 R C 2.345 178.668 176.300 0.038 0.000 1.120 350 R CA 1.334 57.457 56.100 0.039 0.000 0.967 350 R CB -0.318 30.017 30.300 0.058 0.000 0.862 350 R HN 0.549 nan 8.270 nan 0.000 0.436 351 K N 1.334 121.756 120.400 0.037 0.000 2.026 351 K HA -0.092 4.228 4.320 0.000 0.000 0.208 351 K C 1.765 178.380 176.600 0.025 0.000 1.048 351 K CA 1.238 57.550 56.287 0.042 0.000 0.929 351 K CB 0.058 32.591 32.500 0.055 0.000 0.713 351 K HN 0.135 nan 8.250 nan 0.000 0.439 352 L N 0.161 121.392 121.223 0.014 0.000 2.567 352 L HA 0.138 4.478 4.340 0.000 0.000 0.225 352 L C 2.170 179.055 176.870 0.025 0.000 1.119 352 L CA 0.148 54.998 54.840 0.017 0.000 0.871 352 L CB 0.030 42.096 42.059 0.012 0.000 1.036 352 L HN 0.178 nan 8.230 nan 0.000 0.459 353 A N 0.711 123.547 122.820 0.028 0.000 2.019 353 A HA -0.174 4.146 4.320 0.000 0.000 0.219 353 A C 2.364 179.961 177.584 0.022 0.000 1.164 353 A CA 1.178 53.232 52.037 0.028 0.000 0.644 353 A CB -0.339 18.677 19.000 0.027 0.000 0.805 353 A HN 0.373 nan 8.150 nan 0.000 0.449 354 R N -0.503 120.008 120.500 0.019 0.000 2.120 354 R HA 0.042 4.381 4.340 0.000 0.000 0.234 354 R C 0.335 176.643 176.300 0.013 0.000 1.123 354 R CA 0.365 56.474 56.100 0.015 0.000 0.975 354 R CB -0.590 29.719 30.300 0.015 0.000 0.866 354 R HN 0.439 nan 8.270 nan 0.000 0.446 355 L N 1.146 122.378 121.223 0.015 0.000 2.474 355 L HA 0.042 4.382 4.340 0.000 0.000 0.259 355 L C 1.085 177.965 176.870 0.016 0.000 1.232 355 L CA -0.235 54.612 54.840 0.011 0.000 0.821 355 L CB 0.163 42.226 42.059 0.007 0.000 1.108 355 L HN 0.183 nan 8.230 nan 0.000 0.495 356 T N -2.577 111.985 114.554 0.012 0.000 2.849 356 T HA 0.118 4.468 4.350 0.000 0.000 0.284 356 T C 0.898 175.619 174.700 0.035 0.000 1.004 356 T CA -0.686 61.426 62.100 0.020 0.000 1.021 356 T CB 1.313 70.188 68.868 0.012 0.000 1.013 356 T HN 0.667 nan 8.240 nan 0.000 0.527 357 K N 0.411 120.848 120.400 0.062 0.000 2.044 357 K HA -0.228 4.092 4.320 0.000 0.000 0.210 357 K C 1.957 178.598 176.600 0.068 0.000 1.049 357 K CA 2.061 58.428 56.287 0.133 0.000 0.927 357 K CB -0.229 32.360 32.500 0.149 0.000 0.713 357 K HN 0.706 nan 8.250 nan 0.000 0.443 358 E N 0.662 120.872 120.200 0.016 0.000 2.110 358 E HA -0.163 4.187 4.350 0.000 0.000 0.193 358 E C 1.824 178.374 176.600 -0.083 0.000 0.988 358 E CA 1.460 57.833 56.400 -0.044 0.000 0.804 358 E CB 0.009 29.697 29.700 -0.021 0.000 0.745 358 E HN 0.412 nan 8.360 nan 0.000 0.458 359 E N 0.184 120.355 120.200 -0.050 0.000 2.072 359 E HA -0.121 4.229 4.350 0.000 0.000 0.191 359 E C 2.154 178.704 176.600 -0.084 0.000 0.985 359 E CA 0.729 57.096 56.400 -0.056 0.000 0.801 359 E CB -0.031 29.653 29.700 -0.027 0.000 0.750 359 E HN 0.126 nan 8.360 nan 0.000 0.452 360 R N 0.333 120.790 120.500 -0.073 0.000 2.081 360 R HA -0.146 4.194 4.340 0.000 0.000 0.235 360 R C 2.490 178.634 176.300 -0.260 0.000 1.131 360 R CA 0.887 56.932 56.100 -0.091 0.000 0.960 360 R CB -0.396 29.920 30.300 0.026 0.000 0.856 360 R HN 0.125 nan 8.270 nan 0.000 0.436 361 L N 1.806 122.746 121.223 -0.471 0.000 2.013 361 L HA -0.234 4.106 4.340 0.000 0.000 0.212 361 L C 2.210 178.852 176.870 -0.381 0.000 1.073 361 L CA 1.921 56.322 54.840 -0.733 0.000 0.753 361 L CB -0.472 41.098 42.059 -0.815 0.000 0.890 361 L HN 0.016 nan 8.230 nan 0.000 0.432 362 K N -0.546 119.709 120.400 -0.242 0.000 2.026 362 K HA -0.222 4.098 4.320 0.000 0.000 0.208 362 K C 2.193 178.700 176.600 -0.155 0.000 1.048 362 K CA 1.751 57.945 56.287 -0.156 0.000 0.929 362 K CB -0.107 32.332 32.500 -0.102 0.000 0.713 362 K HN 0.337 nan 8.250 nan 0.000 0.439 363 K N 0.173 120.479 120.400 -0.157 0.000 2.057 363 K HA -0.149 4.171 4.320 0.000 0.000 0.207 363 K C 2.107 178.568 176.600 -0.231 0.000 1.049 363 K CA 1.182 57.381 56.287 -0.147 0.000 0.931 363 K CB -0.104 32.332 32.500 -0.107 0.000 0.714 363 K HN 0.055 nan 8.250 nan 0.000 0.440 364 L N 0.755 121.783 121.223 -0.325 0.000 2.027 364 L HA -0.198 4.142 4.340 0.000 0.000 0.206 364 L C 2.449 178.873 176.870 -0.743 0.000 1.074 364 L CA 1.514 55.990 54.840 -0.607 0.000 0.745 364 L CB -0.700 41.032 42.059 -0.545 0.000 0.898 364 L HN 0.229 nan 8.230 nan 0.000 0.433 365 C N -0.702 118.381 119.300 -0.362 0.000 2.429 365 C HA -0.153 4.307 4.460 0.000 0.000 0.277 365 C C 2.640 177.593 174.990 -0.062 0.000 1.262 365 C CA 0.579 59.536 59.018 -0.102 0.000 1.733 365 C CB -0.787 26.954 27.740 0.002 0.000 2.010 365 C HN 0.546 nan 8.230 nan 0.000 0.483 366 E N 0.252 120.388 120.200 -0.106 0.000 2.106 366 E HA -0.195 4.155 4.350 0.000 0.000 0.192 366 E C 1.998 178.562 176.600 -0.060 0.000 0.984 366 E CA 0.841 57.207 56.400 -0.057 0.000 0.806 366 E CB -0.244 29.422 29.700 -0.056 0.000 0.750 366 E HN 0.514 nan 8.360 nan 0.000 0.458 367 L N 0.374 121.514 121.223 -0.137 0.000 1.994 367 L HA -0.200 4.140 4.340 0.000 0.000 0.208 367 L C 2.010 178.882 176.870 0.005 0.000 1.071 367 L CA 1.749 56.522 54.840 -0.112 0.000 0.745 367 L CB -0.625 41.329 42.059 -0.175 0.000 0.892 367 L HN 0.194 nan 8.230 nan 0.000 0.431 368 Y N -0.714 119.568 120.300 -0.030 0.000 2.224 368 Y HA -0.232 4.318 4.550 -0.000 0.000 0.289 368 Y C 2.536 178.444 175.900 0.015 0.000 1.146 368 Y CA 0.301 58.386 58.100 -0.024 0.000 1.182 368 Y CB -0.526 37.958 38.460 0.040 0.000 0.983 368 Y HN 0.388 nan 8.280 nan 0.000 0.524 369 A N 0.541 123.473 122.820 0.187 0.000 1.908 369 A HA -0.238 4.082 4.320 0.000 0.000 0.218 369 A C 2.140 179.774 177.584 0.084 0.000 1.181 369 A CA 1.879 53.991 52.037 0.125 0.000 0.627 369 A CB -0.559 18.485 19.000 0.075 0.000 0.818 369 A HN 0.367 nan 8.150 nan 0.000 0.445 370 K N -0.609 119.819 120.400 0.046 0.000 2.002 370 K HA -0.082 4.238 4.320 0.000 0.000 0.209 370 K C 1.920 178.525 176.600 0.009 0.000 1.048 370 K CA 1.604 57.908 56.287 0.028 0.000 0.930 370 K CB -0.297 32.200 32.500 -0.004 0.000 0.714 370 K HN 0.286 nan 8.250 nan 0.000 0.438 371 V N 1.496 121.353 119.914 -0.096 0.000 2.358 371 V HA -0.205 3.915 4.120 0.000 0.000 0.246 371 V C 2.021 178.069 176.094 -0.076 0.000 1.047 371 V CA 1.492 63.691 62.300 -0.168 0.000 1.035 371 V CB -0.299 31.362 31.823 -0.270 0.000 0.658 371 V HN 0.296 nan 8.190 nan 0.000 0.452 372 L N 0.427 121.640 121.223 -0.017 0.000 2.591 372 L HA 0.293 4.633 4.340 0.000 0.000 0.228 372 L C 1.646 178.647 176.870 0.219 0.000 1.133 372 L CA 0.653 55.520 54.840 0.045 0.000 0.880 372 L CB -0.698 41.469 42.059 0.181 0.000 1.033 372 L HN 0.531 nan 8.230 nan 0.000 0.450 373 G N 0.831 109.720 108.800 0.148 0.000 2.366 373 G HA2 -0.270 3.690 3.960 0.000 0.000 0.299 373 G HA3 -0.270 3.690 3.960 0.000 0.000 0.299 373 G C -0.027 174.963 174.900 0.149 0.000 1.020 373 G CA 0.558 45.745 45.100 0.145 0.000 1.026 373 G HN 0.350 nan 8.290 nan 0.000 0.512 374 S N -0.735 115.051 115.700 0.142 0.000 2.779 374 S HA 0.434 4.904 4.470 0.000 0.000 0.293 374 S C 1.224 175.815 174.600 -0.015 0.000 1.150 374 S CA -0.751 57.504 58.200 0.092 0.000 1.057 374 S CB 1.605 64.947 63.200 0.236 0.000 1.021 374 S HN 0.257 nan 8.310 nan 0.000 0.485 375 L N 2.059 123.249 121.223 -0.055 0.000 2.265 375 L HA -0.123 4.217 4.340 0.000 0.000 0.215 375 L C 2.206 178.977 176.870 -0.165 0.000 1.117 375 L CA 1.247 56.043 54.840 -0.074 0.000 0.782 375 L CB -0.354 41.673 42.059 -0.053 0.000 0.914 375 L HN 0.683 nan 8.230 nan 0.000 0.441 376 E N 0.386 120.365 120.200 -0.369 0.000 2.209 376 E HA -0.216 4.134 4.350 0.000 0.000 0.196 376 E C 2.240 178.467 176.600 -0.622 0.000 0.993 376 E CA 1.004 57.021 56.400 -0.638 0.000 0.819 376 E CB -0.158 28.826 29.700 -1.194 0.000 0.745 376 E HN 0.530 nan 8.360 nan 0.000 0.477 377 A N 0.805 123.360 122.820 -0.440 0.000 2.121 377 A HA -0.093 4.227 4.320 0.000 0.000 0.218 377 A C 1.921 179.686 177.584 0.302 0.000 1.154 377 A CA 0.727 52.807 52.037 0.072 0.000 0.679 377 A CB -0.337 18.845 19.000 0.303 0.000 0.795 377 A HN 0.163 nan 8.150 nan 0.000 0.458 378 L N -0.257 121.039 121.223 0.123 0.000 2.599 378 L HA 0.066 4.406 4.340 0.000 0.000 0.230 378 L C 0.120 177.068 176.870 0.129 0.000 1.141 378 L CA 0.141 55.048 54.840 0.112 0.000 0.877 378 L CB -0.029 42.053 42.059 0.039 0.000 1.009 378 L HN 0.238 nan 8.230 nan 0.000 0.447 379 E N 1.095 121.418 120.200 0.206 0.000 3.312 379 E HA 0.282 4.632 4.350 0.000 0.000 0.215 379 E C -2.331 174.427 176.600 0.263 0.000 1.160 379 E CA -1.681 54.825 56.400 0.177 0.000 1.267 379 E CB 0.314 30.079 29.700 0.109 0.000 1.361 379 E HN 0.124 nan 8.360 nan 0.000 0.433 380 P HA 0.024 nan 4.420 nan 0.000 0.272 380 P C 1.077 178.398 177.300 0.036 0.000 1.223 380 P CA -0.186 62.860 63.100 -0.090 0.000 0.784 380 P CB 1.474 33.078 31.700 -0.161 0.000 0.923 381 V N -2.294 117.661 119.914 0.069 0.000 3.621 381 V HA 0.327 4.447 4.120 0.000 0.000 0.263 381 V C 0.459 176.676 176.094 0.205 0.000 1.272 381 V CA 0.752 63.132 62.300 0.133 0.000 1.080 381 V CB -1.142 30.767 31.823 0.143 0.000 0.816 381 V HN 0.673 nan 8.190 nan 0.000 0.451 382 H N -1.133 118.001 119.070 0.108 0.000 2.987 382 H HA 0.625 5.181 4.556 -0.000 0.000 0.316 382 H C -2.305 173.227 175.328 0.340 0.000 1.380 382 H CA -0.680 55.447 56.048 0.131 0.000 1.160 382 H CB 1.973 31.703 29.762 -0.053 0.000 1.865 382 H HN 0.157 nan 8.280 nan 0.000 0.521 383 Y N 1.573 121.605 120.300 -0.447 0.000 2.479 383 Y HA 0.504 5.054 4.550 0.000 0.000 0.338 383 Y C -1.718 174.067 175.900 -0.192 0.000 1.055 383 Y CA -0.625 57.399 58.100 -0.127 0.000 1.023 383 Y CB 1.728 40.120 38.460 -0.113 0.000 1.287 383 Y HN 0.627 nan 8.280 nan 0.000 0.447 384 E N 4.327 124.263 120.200 -0.439 0.000 2.317 384 E HA 0.428 4.778 4.350 0.000 0.000 0.270 384 E C -1.463 174.759 176.600 -0.631 0.000 0.885 384 E CA -0.796 55.360 56.400 -0.406 0.000 0.760 384 E CB 2.792 32.493 29.700 0.002 0.000 1.227 384 E HN 0.775 nan 8.360 nan 0.000 0.434 385 E N 0.272 120.219 120.200 -0.422 0.000 2.430 385 E HA 0.699 5.049 4.350 0.000 0.000 0.279 385 E C -1.238 175.314 176.600 -0.081 0.000 1.003 385 E CA -1.090 55.161 56.400 -0.247 0.000 0.801 385 E CB 2.294 31.832 29.700 -0.270 0.000 1.313 385 E HN 0.113 nan 8.360 nan 0.000 0.459 386 K N 1.230 121.630 120.400 0.001 0.000 2.581 386 K HA 0.307 4.627 4.320 0.000 0.000 0.249 386 K C -1.802 174.757 176.600 -0.069 0.000 0.966 386 K CA -0.574 55.651 56.287 -0.104 0.000 0.811 386 K CB 1.545 33.936 32.500 -0.182 0.000 1.223 386 K HN 0.520 nan 8.250 nan 0.000 0.438 387 N N 4.245 122.871 118.700 -0.123 0.000 2.437 387 N HA 0.118 4.858 4.740 0.000 0.000 0.243 387 N C -0.266 175.189 175.510 -0.091 0.000 1.041 387 N CA -0.330 52.710 53.050 -0.018 0.000 0.940 387 N CB 0.269 38.754 38.487 -0.002 0.000 1.133 387 N HN 0.687 nan 8.380 nan 0.000 0.506 388 W N 2.197 123.534 121.300 0.062 0.000 2.699 388 W HA 0.048 4.708 4.660 -0.000 0.000 0.249 388 W C 1.941 178.475 176.519 0.025 0.000 1.280 388 W CA -0.090 57.285 57.345 0.051 0.000 1.345 388 W CB -0.149 29.355 29.460 0.073 0.000 1.128 388 W HN 0.587 nan 8.180 nan 0.000 0.642 389 C N 0.460 119.863 119.300 0.172 0.000 2.432 389 C HA -0.157 4.303 4.460 0.000 0.000 0.282 389 C C 2.305 177.321 174.990 0.044 0.000 1.388 389 C CA 1.400 60.477 59.018 0.098 0.000 1.777 389 C CB -1.498 26.283 27.740 0.069 0.000 1.882 389 C HN 0.495 nan 8.230 nan 0.000 0.520 390 E N 0.713 120.917 120.200 0.006 0.000 2.479 390 E HA 0.014 4.364 4.350 0.000 0.000 0.193 390 E C -0.085 176.486 176.600 -0.050 0.000 1.049 390 E CA 0.295 56.675 56.400 -0.034 0.000 0.870 390 E CB -0.157 29.507 29.700 -0.059 0.000 0.944 390 E HN 0.493 nan 8.360 nan 0.000 0.492 391 E N 2.214 122.405 120.200 -0.016 0.000 2.129 391 E HA -0.014 4.336 4.350 0.000 0.000 0.283 391 E C 0.469 177.050 176.600 -0.032 0.000 1.080 391 E CA 0.001 56.395 56.400 -0.010 0.000 0.867 391 E CB 1.514 31.270 29.700 0.093 0.000 1.056 391 E HN 0.353 nan 8.360 nan 0.000 0.404 392 Q N 2.988 122.700 119.800 -0.146 0.000 2.135 392 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 392 Q C 0.368 176.131 176.000 -0.394 0.000 0.981 392 Q CA 1.628 57.226 55.803 -0.341 0.000 0.856 392 Q CB 0.091 28.482 28.738 -0.578 0.000 0.902 392 Q HN 0.602 nan 8.270 nan 0.000 0.425 393 Y N -0.939 119.391 120.300 0.050 0.000 2.524 393 Y HA 0.245 4.795 4.550 -0.000 0.000 0.266 393 Y C 1.465 177.426 175.900 0.102 0.000 1.180 393 Y CA -0.301 57.837 58.100 0.065 0.000 1.244 393 Y CB 0.887 39.377 38.460 0.050 0.000 1.125 393 Y HN 0.079 nan 8.280 nan 0.000 0.524 394 S N -1.635 114.190 115.700 0.207 0.000 2.931 394 S HA 0.280 4.750 4.470 0.000 0.000 0.251 394 S C 1.834 176.516 174.600 0.136 0.000 1.078 394 S CA 0.527 58.855 58.200 0.213 0.000 0.835 394 S CB 0.630 64.036 63.200 0.344 0.000 0.798 394 S HN 0.528 nan 8.310 nan 0.000 0.495 395 G N 1.087 109.948 108.800 0.101 0.000 2.199 395 G HA2 0.092 4.052 3.960 0.000 0.000 0.254 395 G HA3 0.092 4.052 3.960 0.000 0.000 0.254 395 G C 0.495 175.437 174.900 0.069 0.000 0.982 395 G CA 0.086 45.216 45.100 0.050 0.000 0.632 395 G HN 1.391 nan 8.290 nan 0.000 0.529 396 G N -2.390 106.491 108.800 0.134 0.000 2.362 396 G HA2 0.514 4.474 3.960 0.000 0.000 0.288 396 G HA3 0.514 4.474 3.960 0.000 0.000 0.288 396 G C -0.944 174.029 174.900 0.122 0.000 1.305 396 G CA 0.290 45.472 45.100 0.138 0.000 0.910 396 G HN 1.494 nan 8.290 nan 0.000 0.518 397 C N -1.643 117.675 119.300 0.029 0.000 3.311 397 C HA 0.587 5.047 4.460 0.000 0.000 0.325 397 C C 0.843 175.652 174.990 -0.303 0.000 1.352 397 C CA -0.640 58.315 59.018 -0.104 0.000 1.308 397 C CB 0.748 28.329 27.740 -0.264 0.000 1.619 397 C HN 0.747 nan 8.230 nan 0.000 0.469 398 Y N 0.612 120.852 120.300 -0.100 0.000 2.314 398 Y HA 0.214 4.764 4.550 -0.000 0.000 0.293 398 Y C 1.569 177.443 175.900 -0.043 0.000 1.129 398 Y CA 1.224 59.236 58.100 -0.146 0.000 1.201 398 Y CB -0.366 37.983 38.460 -0.185 0.000 0.999 398 Y HN 0.679 nan 8.280 nan 0.000 0.541 399 T N -1.926 112.721 114.554 0.155 0.000 2.665 399 T HA 0.338 4.688 4.350 0.000 0.000 0.303 399 T C -0.843 173.971 174.700 0.190 0.000 1.334 399 T CA -0.724 61.509 62.100 0.222 0.000 1.011 399 T CB 1.098 70.197 68.868 0.385 0.000 1.573 399 T HN -0.152 nan 8.240 nan 0.000 0.492 400 T N 2.635 117.318 114.554 0.215 0.000 2.832 400 T HA 0.492 4.842 4.350 0.000 0.000 0.296 400 T C -0.809 173.932 174.700 0.068 0.000 0.968 400 T CA 0.011 62.141 62.100 0.051 0.000 1.107 400 T CB -0.350 68.541 68.868 0.039 0.000 0.916 400 T HN 0.464 nan 8.240 nan 0.000 0.517 401 Y N 1.006 121.111 120.300 -0.325 0.000 2.496 401 Y HA 0.798 5.348 4.550 0.000 0.000 0.331 401 Y C -1.259 174.094 175.900 -0.911 0.000 1.140 401 Y CA -2.207 55.334 58.100 -0.932 0.000 1.166 401 Y CB 0.774 38.799 38.460 -0.724 0.000 1.249 401 Y HN 0.401 nan 8.280 nan 0.000 0.479 402 F N 3.129 122.323 119.950 -1.261 0.000 2.402 402 F HA 0.565 5.092 4.527 -0.000 0.000 0.355 402 F C -2.328 173.374 175.800 -0.163 0.000 1.123 402 F CA -2.758 54.878 58.000 -0.608 0.000 1.021 402 F CB 1.541 40.241 39.000 -0.500 0.000 1.160 402 F HN 0.360 nan 8.300 nan 0.000 0.451 403 P HA 0.111 nan 4.420 nan 0.000 0.273 403 P C -2.549 174.855 177.300 0.174 0.000 1.250 403 P CA -1.162 62.024 63.100 0.143 0.000 0.793 403 P CB -0.162 31.575 31.700 0.061 0.000 1.011 404 P HA -0.040 nan 4.420 nan 0.000 0.262 404 P C 0.904 178.301 177.300 0.161 0.000 1.182 404 P CA 1.320 64.527 63.100 0.178 0.000 0.761 404 P CB -0.114 31.672 31.700 0.144 0.000 0.795 405 G N 2.916 111.826 108.800 0.183 0.000 2.217 405 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 405 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 405 G C 0.779 175.799 174.900 0.201 0.000 0.990 405 G CA 0.054 45.252 45.100 0.162 0.000 0.627 405 G HN 0.433 nan 8.290 nan 0.000 0.522 406 I N 0.163 120.883 120.570 0.251 0.000 2.494 406 I HA 0.179 4.349 4.170 0.000 0.000 0.250 406 I C 2.602 178.970 176.117 0.418 0.000 1.112 406 I CA 1.218 62.722 61.300 0.341 0.000 1.438 406 I CB -1.138 36.983 38.000 0.202 0.000 1.111 406 I HN 0.270 nan 8.210 nan 0.000 0.431 407 L N 1.209 122.663 121.223 0.386 0.000 2.046 407 L HA -0.195 4.145 4.340 0.000 0.000 0.208 407 L C 2.637 179.585 176.870 0.130 0.000 1.077 407 L CA 2.470 57.409 54.840 0.166 0.000 0.747 407 L CB -0.937 41.115 42.059 -0.012 0.000 0.896 407 L HN 0.420 nan 8.230 nan 0.000 0.432 408 T N -4.224 110.417 114.554 0.146 0.000 2.821 408 T HA -0.148 4.202 4.350 0.000 0.000 0.267 408 T C 1.807 176.474 174.700 -0.054 0.000 1.046 408 T CA 0.974 63.129 62.100 0.091 0.000 1.139 408 T CB -0.332 68.596 68.868 0.099 0.000 0.871 408 T HN 0.354 nan 8.240 nan 0.000 0.454 409 Q N -0.188 119.581 119.800 -0.051 0.000 2.212 409 Q HA 0.119 4.459 4.340 0.000 0.000 0.199 409 Q C 1.117 176.806 176.000 -0.518 0.000 0.950 409 Q CA 1.143 56.773 55.803 -0.288 0.000 0.863 409 Q CB 0.027 28.582 28.738 -0.304 0.000 0.944 409 Q HN 0.772 nan 8.270 nan 0.000 0.465 410 Y N -1.774 118.464 120.300 -0.104 0.000 2.432 410 Y HA 0.256 4.806 4.550 -0.000 0.000 0.252 410 Y C 2.043 177.827 175.900 -0.192 0.000 1.097 410 Y CA 0.099 58.122 58.100 -0.129 0.000 1.250 410 Y CB 0.170 38.595 38.460 -0.058 0.000 1.245 410 Y HN 0.083 nan 8.280 nan 0.000 0.522 411 G N 1.764 110.495 108.800 -0.114 0.000 2.469 411 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 411 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 411 G C 1.746 176.211 174.900 -0.726 0.000 1.136 411 G CA 1.249 46.187 45.100 -0.270 0.000 0.759 411 G HN 0.415 nan 8.290 nan 0.000 0.562 412 R N -0.021 119.742 120.500 -1.228 0.000 2.241 412 R HA 0.093 4.433 4.340 0.000 0.000 0.224 412 R C 1.775 177.827 176.300 -0.414 0.000 1.101 412 R CA 1.140 56.545 56.100 -1.158 0.000 0.995 412 R CB -0.612 29.060 30.300 -1.047 0.000 0.870 412 R HN 0.262 nan 8.270 nan 0.000 0.463 413 V N 1.110 120.847 119.914 -0.294 0.000 3.608 413 V HA -0.014 4.106 4.120 0.000 0.000 0.269 413 V C 1.889 177.884 176.094 -0.166 0.000 1.245 413 V CA 0.189 62.384 62.300 -0.175 0.000 1.138 413 V CB -0.051 31.684 31.823 -0.145 0.000 0.841 413 V HN 0.218 nan 8.190 nan 0.000 0.451 414 L N 1.267 122.427 121.223 -0.103 0.000 2.043 414 L HA -0.141 4.199 4.340 0.000 0.000 0.212 414 L C 2.358 179.170 176.870 -0.098 0.000 1.075 414 L CA 2.380 57.181 54.840 -0.065 0.000 0.752 414 L CB -0.212 41.908 42.059 0.102 0.000 0.891 414 L HN 0.512 nan 8.230 nan 0.000 0.432 415 R N -1.202 119.332 120.500 0.057 0.000 2.577 415 R HA 0.186 4.526 4.340 0.000 0.000 0.344 415 R C 0.377 176.823 176.300 0.243 0.000 1.037 415 R CA -0.279 55.941 56.100 0.200 0.000 1.102 415 R CB -0.288 30.200 30.300 0.314 0.000 1.313 415 R HN 0.248 nan 8.270 nan 0.000 0.561 416 Q N 2.642 122.506 119.800 0.106 0.000 2.286 416 Q HA 0.217 4.557 4.340 0.000 0.000 0.267 416 Q C -2.100 174.019 176.000 0.198 0.000 1.028 416 Q CA -2.090 53.782 55.803 0.117 0.000 0.901 416 Q CB 0.877 29.626 28.738 0.018 0.000 1.183 416 Q HN 0.035 nan 8.270 nan 0.000 0.392 417 P HA -0.060 nan 4.420 nan 0.000 0.267 417 P C -1.265 176.035 177.300 0.000 0.000 1.200 417 P CA -0.017 63.035 63.100 -0.079 0.000 0.772 417 P CB 0.632 32.034 31.700 -0.496 0.000 0.855 418 V N 3.340 123.258 119.914 0.007 0.000 2.284 418 V HA 0.152 4.272 4.120 0.000 0.000 0.274 418 V C 0.671 176.725 176.094 -0.068 0.000 1.023 418 V CA 0.095 62.399 62.300 0.008 0.000 0.808 418 V CB 0.091 31.963 31.823 0.080 0.000 1.035 418 V HN 0.778 nan 8.190 nan 0.000 0.445 419 D N 4.028 124.391 120.400 -0.061 0.000 4.372 419 D HA -0.305 4.335 4.640 0.000 0.000 0.169 419 D C 1.356 177.630 176.300 -0.044 0.000 0.680 419 D CA 2.417 56.398 54.000 -0.033 0.000 1.152 419 D CB -0.264 40.532 40.800 -0.007 0.000 0.585 419 D HN 0.563 nan 8.370 nan 0.000 0.493 420 R N -0.123 120.378 120.500 0.002 0.000 2.432 420 R HA 0.443 4.783 4.340 0.000 0.000 0.260 420 R C -0.167 176.218 176.300 0.141 0.000 0.935 420 R CA -0.150 56.047 56.100 0.162 0.000 1.080 420 R CB 0.435 30.780 30.300 0.075 0.000 1.155 420 R HN 0.295 nan 8.270 nan 0.000 0.531 421 I N 1.283 121.783 120.570 -0.118 0.000 2.315 421 I HA 0.210 4.380 4.170 0.000 0.000 0.291 421 I C -0.549 175.203 176.117 -0.607 0.000 1.006 421 I CA -0.585 60.565 61.300 -0.250 0.000 1.265 421 I CB 0.617 38.448 38.000 -0.281 0.000 1.387 421 I HN -0.081 nan 8.210 nan 0.000 0.475 422 Y N 5.292 125.350 120.300 -0.403 0.000 2.528 422 Y HA 0.548 5.098 4.550 0.000 0.000 0.335 422 Y C -0.535 175.035 175.900 -0.550 0.000 1.093 422 Y CA -0.704 57.194 58.100 -0.337 0.000 1.134 422 Y CB 1.576 39.962 38.460 -0.124 0.000 1.253 422 Y HN 0.281 nan 8.280 nan 0.000 0.478 423 F N 1.194 121.259 119.950 0.192 0.000 2.427 423 F HA 0.705 5.232 4.527 -0.000 0.000 0.348 423 F C 0.389 176.270 175.800 0.135 0.000 1.125 423 F CA -0.606 57.478 58.000 0.141 0.000 0.989 423 F CB 1.097 40.165 39.000 0.112 0.000 1.165 423 F HN 0.596 nan 8.300 nan 0.000 0.442 424 A N 2.299 125.269 122.820 0.250 0.000 3.322 424 A HA 0.954 5.274 4.320 0.000 0.000 0.201 424 A C 0.399 178.115 177.584 0.220 0.000 1.668 424 A CA -0.376 51.773 52.037 0.187 0.000 0.861 424 A CB -0.027 19.040 19.000 0.111 0.000 1.769 424 A HN 1.495 nan 8.150 nan 0.000 0.578 425 G N -2.576 106.333 108.800 0.180 0.000 2.785 425 G HA2 0.095 4.055 3.960 0.000 0.000 0.686 425 G HA3 0.095 4.055 3.960 0.000 0.000 0.686 425 G C 0.419 175.451 174.900 0.219 0.000 1.155 425 G CA 0.600 45.815 45.100 0.191 0.000 0.760 425 G HN 1.528 nan 8.290 nan 0.000 0.624 426 T N 0.217 114.901 114.554 0.217 0.000 2.803 426 T HA -0.113 4.237 4.350 0.000 0.000 0.269 426 T C 2.123 177.025 174.700 0.335 0.000 1.052 426 T CA 2.690 64.945 62.100 0.259 0.000 1.136 426 T CB -0.182 68.835 68.868 0.248 0.000 0.864 426 T HN 0.626 nan 8.240 nan 0.000 0.467 427 E N 0.484 120.889 120.200 0.342 0.000 2.267 427 E HA -0.075 4.275 4.350 0.000 0.000 0.197 427 E C 2.226 179.085 176.600 0.433 0.000 0.998 427 E CA 1.590 58.244 56.400 0.423 0.000 0.830 427 E CB -0.204 29.710 29.700 0.356 0.000 0.751 427 E HN 0.720 nan 8.360 nan 0.000 0.491 428 T N -2.641 112.131 114.554 0.362 0.000 3.086 428 T HA 0.456 4.806 4.350 0.000 0.000 0.250 428 T C 0.786 175.726 174.700 0.400 0.000 1.074 428 T CA 0.019 62.334 62.100 0.359 0.000 0.988 428 T CB 0.202 69.259 68.868 0.316 0.000 0.988 428 T HN 0.101 nan 8.240 nan 0.000 0.530 429 A N 1.763 124.821 122.820 0.398 0.000 2.346 429 A HA 0.534 4.854 4.320 0.000 0.000 0.252 429 A C 1.521 179.370 177.584 0.443 0.000 1.089 429 A CA 0.129 52.402 52.037 0.393 0.000 0.797 429 A CB 0.325 19.515 19.000 0.316 0.000 1.047 429 A HN 0.507 nan 8.150 nan 0.000 0.494 430 T N -2.465 112.326 114.554 0.396 0.000 3.010 430 T HA 0.237 4.587 4.350 0.000 0.000 0.257 430 T C 0.259 175.059 174.700 0.167 0.000 1.020 430 T CA 0.699 62.984 62.100 0.308 0.000 0.938 430 T CB -0.381 68.603 68.868 0.194 0.000 1.049 430 T HN 0.758 nan 8.240 nan 0.000 0.522 431 H N -1.141 117.951 119.070 0.037 0.000 2.934 431 H HA 0.285 4.841 4.556 -0.000 0.000 0.340 431 H C -1.021 174.313 175.328 0.010 0.000 1.008 431 H CA -1.175 54.812 56.048 -0.103 0.000 1.317 431 H CB 0.931 30.690 29.762 -0.005 0.000 1.670 431 H HN 0.297 nan 8.280 nan 0.000 0.516 432 W N 2.219 123.293 121.300 -0.377 0.000 5.121 432 W HA -0.250 4.410 4.660 -0.000 0.000 0.372 432 W C 0.443 176.881 176.519 -0.136 0.000 1.394 432 W CA 0.917 57.965 57.345 -0.495 0.000 0.885 432 W CB -1.653 27.426 29.460 -0.635 0.000 2.520 432 W HN 0.391 nan 8.180 nan 0.000 1.455 433 S N 0.491 116.221 115.700 0.051 0.000 2.552 433 S HA 0.381 4.851 4.470 0.000 0.000 0.289 433 S C 1.398 176.221 174.600 0.372 0.000 1.304 433 S CA 1.729 60.080 58.200 0.252 0.000 1.063 433 S CB 0.785 64.199 63.200 0.356 0.000 0.848 433 S HN 1.406 nan 8.310 nan 0.000 0.499 434 G N 2.996 112.090 108.800 0.489 0.000 2.213 434 G HA2 -0.201 3.759 3.960 0.000 0.000 0.226 434 G HA3 -0.201 3.759 3.960 0.000 0.000 0.226 434 G C -0.213 174.828 174.900 0.236 0.000 0.992 434 G CA 0.245 45.642 45.100 0.495 0.000 0.632 434 G HN 0.679 nan 8.290 nan 0.000 0.511 435 Y N -0.462 119.945 120.300 0.178 0.000 2.621 435 Y HA 0.716 5.266 4.550 -0.000 0.000 0.334 435 Y C 1.965 177.901 175.900 0.060 0.000 1.074 435 Y CA -0.759 57.394 58.100 0.089 0.000 1.149 435 Y CB 0.872 39.370 38.460 0.063 0.000 1.302 435 Y HN -0.025 nan 8.280 nan 0.000 0.501 436 M N -0.161 119.542 119.600 0.170 0.000 2.149 436 M HA -0.207 4.273 4.480 0.000 0.000 0.261 436 M C 1.842 178.202 176.300 0.099 0.000 1.064 436 M CA 1.989 57.357 55.300 0.113 0.000 1.102 436 M CB -0.251 32.409 32.600 0.101 0.000 1.369 436 M HN 0.782 nan 8.290 nan 0.000 0.408 437 E N 0.781 121.015 120.200 0.056 0.000 2.049 437 E HA -0.164 4.186 4.350 0.000 0.000 0.198 437 E C 1.968 178.623 176.600 0.091 0.000 1.007 437 E CA 2.155 58.549 56.400 -0.009 0.000 0.809 437 E CB -0.731 28.827 29.700 -0.237 0.000 0.749 437 E HN 0.432 nan 8.360 nan 0.000 0.450 438 G N 0.032 108.939 108.800 0.178 0.000 2.432 438 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 438 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 438 G C 1.712 176.725 174.900 0.189 0.000 1.135 438 G CA 1.198 46.427 45.100 0.215 0.000 0.767 438 G HN 0.485 nan 8.290 nan 0.000 0.550 439 A N 0.252 123.172 122.820 0.166 0.000 1.883 439 A HA 0.011 4.331 4.320 0.000 0.000 0.217 439 A C 2.620 180.265 177.584 0.101 0.000 1.186 439 A CA 2.019 54.137 52.037 0.134 0.000 0.624 439 A CB -0.678 18.389 19.000 0.112 0.000 0.822 439 A HN 0.281 nan 8.150 nan 0.000 0.444 440 V N 0.076 120.040 119.914 0.084 0.000 2.307 440 V HA -0.259 3.861 4.120 0.000 0.000 0.245 440 V C 2.540 178.671 176.094 0.062 0.000 1.045 440 V CA 2.198 64.532 62.300 0.058 0.000 1.024 440 V CB -0.802 31.046 31.823 0.043 0.000 0.651 440 V HN 0.753 nan 8.190 nan 0.000 0.449 441 E N 0.557 120.814 120.200 0.094 0.000 2.058 441 E HA -0.278 4.072 4.350 0.000 0.000 0.194 441 E C 2.222 178.863 176.600 0.069 0.000 0.997 441 E CA 1.770 58.235 56.400 0.108 0.000 0.801 441 E CB -0.188 29.624 29.700 0.186 0.000 0.746 441 E HN 0.547 nan 8.360 nan 0.000 0.450 442 A N 0.639 123.523 122.820 0.105 0.000 1.930 442 A HA -0.042 4.278 4.320 0.000 0.000 0.217 442 A C 2.406 180.012 177.584 0.037 0.000 1.175 442 A CA 1.632 53.724 52.037 0.091 0.000 0.627 442 A CB -0.977 18.123 19.000 0.168 0.000 0.815 442 A HN 0.450 nan 8.150 nan 0.000 0.443 443 G N -0.355 108.471 108.800 0.043 0.000 2.404 443 G HA2 -0.185 3.775 3.960 0.000 0.000 0.215 443 G HA3 -0.185 3.775 3.960 0.000 0.000 0.215 443 G C 1.434 176.318 174.900 -0.025 0.000 1.174 443 G CA 0.937 46.048 45.100 0.019 0.000 0.780 443 G HN 0.642 nan 8.290 nan 0.000 0.537 444 E N -0.173 120.007 120.200 -0.033 0.000 2.106 444 E HA -0.066 4.284 4.350 0.000 0.000 0.192 444 E C 2.568 179.089 176.600 -0.132 0.000 0.984 444 E CA 0.239 56.601 56.400 -0.063 0.000 0.806 444 E CB -0.103 29.576 29.700 -0.036 0.000 0.750 444 E HN 0.193 nan 8.360 nan 0.000 0.458 445 R N 1.342 121.728 120.500 -0.191 0.000 2.073 445 R HA -0.100 4.240 4.340 0.000 0.000 0.234 445 R C 2.118 178.234 176.300 -0.307 0.000 1.134 445 R CA 1.528 57.396 56.100 -0.387 0.000 0.952 445 R CB -0.380 29.504 30.300 -0.694 0.000 0.850 445 R HN 0.153 nan 8.270 nan 0.000 0.433 446 A N 0.882 123.598 122.820 -0.172 0.000 1.902 446 A HA -0.083 4.237 4.320 0.000 0.000 0.217 446 A C 2.444 179.916 177.584 -0.186 0.000 1.181 446 A CA 1.911 53.886 52.037 -0.103 0.000 0.623 446 A CB -0.785 18.216 19.000 0.002 0.000 0.818 446 A HN 0.512 nan 8.150 nan 0.000 0.443 447 A N -0.135 122.592 122.820 -0.154 0.000 1.883 447 A HA -0.207 4.113 4.320 0.000 0.000 0.217 447 A C 2.254 179.710 177.584 -0.214 0.000 1.186 447 A CA 1.674 53.611 52.037 -0.166 0.000 0.624 447 A CB -0.485 18.453 19.000 -0.103 0.000 0.822 447 A HN 0.559 nan 8.150 nan 0.000 0.444 448 R N -0.568 119.812 120.500 -0.200 0.000 2.148 448 R HA -0.055 4.285 4.340 0.000 0.000 0.223 448 R C 2.003 178.179 176.300 -0.207 0.000 1.088 448 R CA 1.113 57.103 56.100 -0.183 0.000 0.985 448 R CB -0.238 29.965 30.300 -0.161 0.000 0.880 448 R HN 0.680 nan 8.270 nan 0.000 0.451 449 E N 0.755 120.790 120.200 -0.275 0.000 2.085 449 E HA -0.191 4.159 4.350 0.000 0.000 0.194 449 E C 1.937 178.217 176.600 -0.533 0.000 0.994 449 E CA 1.120 57.345 56.400 -0.292 0.000 0.801 449 E CB -0.067 29.487 29.700 -0.243 0.000 0.743 449 E HN 0.332 nan 8.360 nan 0.000 0.453 450 I N 0.876 121.000 120.570 -0.744 0.000 2.252 450 I HA -0.264 3.906 4.170 0.000 0.000 0.245 450 I C 2.314 178.102 176.117 -0.549 0.000 1.102 450 I CA 0.799 61.561 61.300 -0.898 0.000 1.385 450 I CB -0.143 37.375 38.000 -0.802 0.000 1.064 450 I HN 0.108 nan 8.210 nan 0.000 0.414 451 L N -0.030 121.000 121.223 -0.322 0.000 2.042 451 L HA -0.294 4.046 4.340 0.000 0.000 0.210 451 L C 2.734 179.528 176.870 -0.126 0.000 1.076 451 L CA 1.690 56.420 54.840 -0.183 0.000 0.749 451 L CB -0.925 41.065 42.059 -0.115 0.000 0.893 451 L HN 0.362 nan 8.230 nan 0.000 0.432 452 H N 0.080 119.036 119.070 -0.189 0.000 2.353 452 H HA -0.113 4.443 4.556 0.000 0.000 0.300 452 H C 2.121 177.386 175.328 -0.105 0.000 1.090 452 H CA 1.465 57.443 56.048 -0.116 0.000 1.327 452 H CB 0.032 29.744 29.762 -0.084 0.000 1.383 452 H HN 0.262 nan 8.280 nan 0.000 0.508 453 A N 0.500 123.147 122.820 -0.288 0.000 1.978 453 A HA -0.162 4.158 4.320 0.000 0.000 0.220 453 A C 2.259 179.744 177.584 -0.166 0.000 1.170 453 A CA 1.825 53.712 52.037 -0.251 0.000 0.636 453 A CB -0.637 18.198 19.000 -0.275 0.000 0.810 453 A HN 0.570 nan 8.150 nan 0.000 0.448 454 M N -1.235 118.253 119.600 -0.187 0.000 2.618 454 M HA 0.163 4.643 4.480 0.000 0.000 0.240 454 M C 1.308 177.566 176.300 -0.069 0.000 1.123 454 M CA 0.707 55.971 55.300 -0.059 0.000 1.060 454 M CB 0.107 32.678 32.600 -0.048 0.000 1.535 454 M HN 0.603 nan 8.290 nan 0.000 0.507 455 G N 1.300 110.018 108.800 -0.136 0.000 2.160 455 G HA2 -0.284 3.676 3.960 0.000 0.000 0.251 455 G HA3 -0.284 3.676 3.960 0.000 0.000 0.251 455 G C 0.847 175.717 174.900 -0.049 0.000 1.008 455 G CA 0.590 45.627 45.100 -0.106 0.000 0.724 455 G HN 0.488 nan 8.290 nan 0.000 0.514 456 K N -0.585 119.787 120.400 -0.046 0.000 2.262 456 K HA 0.319 4.639 4.320 0.000 0.000 0.200 456 K C 1.362 177.961 176.600 -0.000 0.000 1.049 456 K CA 1.254 57.526 56.287 -0.024 0.000 0.979 456 K CB 0.277 32.755 32.500 -0.036 0.000 0.773 456 K HN 0.805 nan 8.250 nan 0.000 0.474 457 I N -1.719 118.867 120.570 0.027 0.000 2.865 457 I HA 0.460 4.630 4.170 0.000 0.000 0.302 457 I C -2.958 173.250 176.117 0.152 0.000 1.140 457 I CA -3.037 58.298 61.300 0.058 0.000 1.021 457 I CB 2.322 40.339 38.000 0.029 0.000 1.233 457 I HN -0.249 nan 8.210 nan 0.000 0.427 458 P HA 0.081 nan 4.420 nan 0.000 0.274 458 P C 0.247 177.565 177.300 0.030 0.000 1.246 458 P CA -0.024 63.157 63.100 0.135 0.000 0.795 458 P CB 1.028 32.767 31.700 0.065 0.000 1.006 459 E N 0.984 121.105 120.200 -0.131 0.000 2.130 459 E HA -0.239 4.111 4.350 0.000 0.000 0.196 459 E C 1.001 177.504 176.600 -0.162 0.000 0.998 459 E CA 1.640 57.761 56.400 -0.465 0.000 0.806 459 E CB -0.162 29.344 29.700 -0.323 0.000 0.738 459 E HN 0.502 nan 8.360 nan 0.000 0.459 460 D N -0.232 120.139 120.400 -0.047 0.000 2.378 460 D HA -0.132 4.508 4.640 0.000 0.000 0.227 460 D C 0.849 177.169 176.300 0.034 0.000 1.012 460 D CA 0.540 54.548 54.000 0.013 0.000 0.905 460 D CB -0.191 40.621 40.800 0.019 0.000 0.895 460 D HN 0.297 nan 8.370 nan 0.000 0.532 461 E N -0.414 119.789 120.200 0.005 0.000 2.481 461 E HA 0.193 4.543 4.350 0.000 0.000 0.198 461 E C 1.881 178.471 176.600 -0.016 0.000 1.027 461 E CA -0.292 56.114 56.400 0.010 0.000 0.900 461 E CB 0.418 30.121 29.700 0.005 0.000 0.993 461 E HN 0.285 nan 8.360 nan 0.000 0.482 462 I N 0.080 120.626 120.570 -0.041 0.000 2.179 462 I HA -0.185 3.985 4.170 0.000 0.000 0.242 462 I C 0.478 176.449 176.117 -0.243 0.000 1.088 462 I CA 1.193 62.401 61.300 -0.153 0.000 1.357 462 I CB 0.060 37.963 38.000 -0.162 0.000 1.051 462 I HN 0.091 nan 8.210 nan 0.000 0.409 463 W N 1.337 122.633 121.300 -0.007 0.000 2.361 463 W HA 0.514 5.174 4.660 -0.000 0.000 0.309 463 W C 0.051 176.575 176.519 0.009 0.000 1.122 463 W CA -0.227 57.126 57.345 0.013 0.000 1.208 463 W CB 0.665 30.135 29.460 0.017 0.000 1.246 463 W HN -0.053 nan 8.180 nan 0.000 0.490 464 Q N 2.470 122.390 119.800 0.201 0.000 2.321 464 Q HA 0.386 4.726 4.340 0.000 0.000 0.270 464 Q C 0.107 176.185 176.000 0.129 0.000 1.032 464 Q CA -0.533 55.344 55.803 0.123 0.000 0.784 464 Q CB 1.645 30.419 28.738 0.059 0.000 1.264 464 Q HN 0.552 nan 8.270 nan 0.000 0.448 465 S N 2.342 118.103 115.700 0.102 0.000 2.576 465 S HA 0.226 4.696 4.470 0.000 0.000 0.272 465 S C -0.150 174.495 174.600 0.075 0.000 1.352 465 S CA -0.489 57.763 58.200 0.086 0.000 1.021 465 S CB 1.218 64.453 63.200 0.058 0.000 0.887 465 S HN 0.655 nan 8.310 nan 0.000 0.542 466 E N 1.011 121.258 120.200 0.077 0.000 2.199 466 E HA 0.566 4.916 4.350 0.000 0.000 0.265 466 E C -2.806 173.826 176.600 0.054 0.000 0.882 466 E CA -2.159 54.281 56.400 0.066 0.000 0.759 466 E CB 1.013 30.762 29.700 0.081 0.000 1.148 466 E HN 0.540 nan 8.360 nan 0.000 0.412 467 P HA 0.055 nan 4.420 nan 0.000 0.268 467 P C -0.770 176.550 177.300 0.033 0.000 1.205 467 P CA -0.148 62.971 63.100 0.032 0.000 0.771 467 P CB 0.511 32.226 31.700 0.025 0.000 0.858 468 E N 1.741 121.959 120.200 0.029 0.000 2.384 468 E HA 0.081 4.431 4.350 0.000 0.000 0.266 468 E C -0.094 176.518 176.600 0.019 0.000 1.012 468 E CA -0.314 56.102 56.400 0.027 0.000 0.901 468 E CB 0.411 30.126 29.700 0.024 0.000 0.967 468 E HN 0.382 nan 8.360 nan 0.000 0.435 469 S N 2.926 118.634 115.700 0.014 0.000 2.552 469 S HA -0.052 4.418 4.470 0.000 0.000 0.289 469 S C 1.193 175.797 174.600 0.008 0.000 1.304 469 S CA -0.095 58.110 58.200 0.009 0.000 1.063 469 S CB 0.820 64.019 63.200 -0.001 0.000 0.848 469 S HN 0.543 nan 8.310 nan 0.000 0.499 470 V N 1.858 121.778 119.914 0.010 0.000 2.871 470 V HA 0.057 4.177 4.120 0.000 0.000 0.256 470 V C 1.430 177.528 176.094 0.007 0.000 1.082 470 V CA 1.503 63.809 62.300 0.009 0.000 1.105 470 V CB -0.559 31.271 31.823 0.011 0.000 0.713 470 V HN 0.814 nan 8.190 nan 0.000 0.473 471 D N 0.897 121.301 120.400 0.007 0.000 2.271 471 D HA 0.117 4.757 4.640 0.000 0.000 0.206 471 D C 0.758 177.054 176.300 -0.005 0.000 0.967 471 D CA 1.017 55.021 54.000 0.006 0.000 0.867 471 D CB 0.897 41.705 40.800 0.013 0.000 0.960 471 D HN 0.512 nan 8.370 nan 0.000 0.509 472 V N 3.778 123.684 119.914 -0.014 0.000 2.320 472 V HA 0.201 4.321 4.120 0.000 0.000 0.257 472 V C -2.393 173.689 176.094 -0.021 0.000 0.996 472 V CA -1.293 60.990 62.300 -0.030 0.000 0.928 472 V CB 1.258 33.046 31.823 -0.059 0.000 1.169 472 V HN -0.051 nan 8.190 nan 0.000 0.475 473 P HA 0.374 nan 4.420 nan 0.000 0.274 473 P C -0.425 176.873 177.300 -0.003 0.000 1.231 473 P CA -0.006 63.093 63.100 -0.003 0.000 0.790 473 P CB 1.577 33.277 31.700 0.001 0.000 0.951 474 A N 3.011 125.835 122.820 0.006 0.000 2.249 474 A HA 0.321 4.641 4.320 0.000 0.000 0.314 474 A C 0.233 177.824 177.584 0.010 0.000 1.290 474 A CA -0.557 51.488 52.037 0.012 0.000 0.893 474 A CB 0.243 19.261 19.000 0.029 0.000 1.165 474 A HN 0.426 nan 8.150 nan 0.000 0.530 475 Q N 2.905 122.710 119.800 0.008 0.000 2.327 475 Q HA 0.310 4.650 4.340 0.000 0.000 0.254 475 Q C -2.253 173.751 176.000 0.007 0.000 0.952 475 Q CA -1.709 54.098 55.803 0.007 0.000 0.884 475 Q CB 0.695 29.436 28.738 0.006 0.000 1.224 475 Q HN 0.559 nan 8.270 nan 0.000 0.422 476 P HA 0.148 nan 4.420 nan 0.000 0.272 476 P C -0.304 176.995 177.300 -0.002 0.000 1.230 476 P CA -0.305 62.795 63.100 -0.001 0.000 0.788 476 P CB 0.731 32.428 31.700 -0.004 0.000 0.949 477 I N 2.075 122.639 120.570 -0.009 0.000 2.352 477 I HA 0.166 4.336 4.170 0.000 0.000 0.290 477 I C 1.176 177.284 176.117 -0.014 0.000 1.036 477 I CA 0.155 61.450 61.300 -0.009 0.000 1.336 477 I CB 0.053 38.041 38.000 -0.020 0.000 1.407 477 I HN 0.400 nan 8.210 nan 0.000 0.497 478 T N 2.041 116.592 114.554 -0.006 0.000 2.912 478 T HA 0.796 5.146 4.350 0.000 0.000 0.288 478 T C 0.013 174.703 174.700 -0.017 0.000 1.030 478 T CA -0.708 61.387 62.100 -0.008 0.000 1.020 478 T CB 2.126 70.996 68.868 0.004 0.000 1.056 478 T HN 0.644 nan 8.240 nan 0.000 0.480 479 T N -1.136 113.404 114.554 -0.024 0.000 2.907 479 T HA 0.702 5.052 4.350 0.000 0.000 0.292 479 T C 0.316 175.009 174.700 -0.010 0.000 1.043 479 T CA -0.740 61.336 62.100 -0.040 0.000 1.003 479 T CB 1.343 70.162 68.868 -0.081 0.000 1.084 479 T HN 1.003 nan 8.240 nan 0.000 0.483 480 T N -0.057 114.497 114.554 -0.001 0.000 2.847 480 T HA 0.379 4.729 4.350 0.000 0.000 0.279 480 T C 0.885 175.634 174.700 0.081 0.000 0.984 480 T CA -0.817 61.317 62.100 0.057 0.000 0.988 480 T CB 0.528 69.435 68.868 0.065 0.000 1.040 480 T HN 0.541 nan 8.240 nan 0.000 0.528 481 F N 0.790 120.757 119.950 0.027 0.000 2.095 481 F HA -0.013 4.514 4.527 0.000 0.000 0.298 481 F C 1.942 177.803 175.800 0.102 0.000 1.104 481 F CA 1.444 59.498 58.000 0.089 0.000 1.232 481 F CB -0.481 38.577 39.000 0.096 0.000 0.987 481 F HN 0.500 nan 8.300 nan 0.000 0.475 482 L N -0.029 121.293 121.223 0.165 0.000 2.056 482 L HA -0.198 4.142 4.340 0.000 0.000 0.207 482 L C 2.386 179.236 176.870 -0.034 0.000 1.078 482 L CA 1.633 56.516 54.840 0.073 0.000 0.749 482 L CB -0.756 41.390 42.059 0.145 0.000 0.901 482 L HN 0.161 nan 8.230 nan 0.000 0.433 483 E N -0.168 120.008 120.200 -0.040 0.000 2.110 483 E HA -0.224 4.126 4.350 0.000 0.000 0.193 483 E C 2.360 178.837 176.600 -0.204 0.000 0.988 483 E CA 1.035 57.374 56.400 -0.101 0.000 0.804 483 E CB -0.002 29.639 29.700 -0.099 0.000 0.745 483 E HN 0.381 nan 8.360 nan 0.000 0.458 484 R N -0.454 119.861 120.500 -0.309 0.000 2.090 484 R HA -0.052 4.288 4.340 0.000 0.000 0.228 484 R C 1.720 177.614 176.300 -0.677 0.000 1.110 484 R CA 1.034 56.812 56.100 -0.537 0.000 0.973 484 R CB 0.059 29.923 30.300 -0.726 0.000 0.869 484 R HN 0.301 nan 8.270 nan 0.000 0.440 485 H N -0.933 117.930 119.070 -0.345 0.000 3.046 485 H HA 0.203 4.759 4.556 -0.000 0.000 0.262 485 H C 0.328 175.535 175.328 -0.202 0.000 1.044 485 H CA -0.207 55.639 56.048 -0.336 0.000 1.209 485 H CB 0.466 29.872 29.762 -0.593 0.000 1.507 485 H HN 0.022 nan 8.280 nan 0.000 0.507 486 L N 4.645 125.830 121.223 -0.064 0.000 2.525 486 L HA 0.035 4.375 4.340 0.000 0.000 0.278 486 L C -1.657 175.186 176.870 -0.045 0.000 1.218 486 L CA -1.322 53.507 54.840 -0.018 0.000 0.878 486 L CB 0.303 42.381 42.059 0.033 0.000 1.127 486 L HN -0.014 nan 8.230 nan 0.000 0.492 487 P HA 0.096 nan 4.420 nan 0.000 0.274 487 P C -0.570 176.675 177.300 -0.091 0.000 1.237 487 P CA -0.565 62.495 63.100 -0.065 0.000 0.793 487 P CB 0.949 32.611 31.700 -0.062 0.000 0.977 488 S N 0.300 115.927 115.700 -0.122 0.000 2.617 488 S HA 0.082 4.552 4.470 0.000 0.000 0.259 488 S C 1.523 175.979 174.600 -0.240 0.000 1.301 488 S CA -0.566 57.535 58.200 -0.165 0.000 0.984 488 S CB -0.315 62.783 63.200 -0.170 0.000 0.954 488 S HN 0.224 nan 8.310 nan 0.000 0.572 489 V N 2.314 122.021 119.914 -0.346 0.000 2.255 489 V HA -0.080 4.040 4.120 0.000 0.000 0.247 489 V C -0.422 175.252 176.094 -0.699 0.000 1.051 489 V CA 1.964 63.975 62.300 -0.482 0.000 1.018 489 V CB -1.934 29.597 31.823 -0.487 0.000 0.641 489 V HN 0.805 nan 8.190 nan 0.000 0.445 490 P HA -0.104 nan 4.420 nan 0.000 0.218 490 P C 1.747 178.834 177.300 -0.355 0.000 1.149 490 P CA 1.941 64.576 63.100 -0.775 0.000 0.817 490 P CB -0.290 31.053 31.700 -0.596 0.000 0.785 491 G N 0.700 109.335 108.800 -0.276 0.000 2.418 491 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 491 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 491 G C 1.518 176.335 174.900 -0.137 0.000 1.158 491 G CA 0.612 45.616 45.100 -0.160 0.000 0.771 491 G HN 0.246 nan 8.290 nan 0.000 0.545 492 L N 0.390 121.518 121.223 -0.159 0.000 2.046 492 L HA 0.125 4.465 4.340 0.000 0.000 0.208 492 L C 2.669 179.473 176.870 -0.111 0.000 1.077 492 L CA 1.293 56.064 54.840 -0.115 0.000 0.747 492 L CB -0.343 41.653 42.059 -0.107 0.000 0.896 492 L HN 0.203 nan 8.230 nan 0.000 0.432 493 L N -1.070 120.057 121.223 -0.161 0.000 2.131 493 L HA -0.170 4.170 4.340 0.000 0.000 0.210 493 L C 2.773 179.595 176.870 -0.080 0.000 1.092 493 L CA 0.929 55.695 54.840 -0.123 0.000 0.759 493 L CB -0.525 41.430 42.059 -0.172 0.000 0.903 493 L HN 0.237 nan 8.230 nan 0.000 0.435 494 R N -0.312 120.135 120.500 -0.087 0.000 2.073 494 R HA -0.153 4.187 4.340 0.000 0.000 0.234 494 R C 2.217 178.494 176.300 -0.039 0.000 1.134 494 R CA 1.243 57.312 56.100 -0.053 0.000 0.952 494 R CB -0.415 29.854 30.300 -0.052 0.000 0.850 494 R HN 0.193 nan 8.270 nan 0.000 0.433 495 L N 0.705 121.901 121.223 -0.044 0.000 2.131 495 L HA -0.155 4.185 4.340 0.000 0.000 0.210 495 L C 2.166 179.021 176.870 -0.024 0.000 1.092 495 L CA 1.541 56.362 54.840 -0.031 0.000 0.759 495 L CB -0.405 41.635 42.059 -0.032 0.000 0.903 495 L HN 0.171 nan 8.230 nan 0.000 0.435 496 I N -1.398 119.155 120.570 -0.029 0.000 2.286 496 I HA -0.162 4.008 4.170 0.000 0.000 0.245 496 I C 2.470 178.579 176.117 -0.014 0.000 1.104 496 I CA 1.198 62.487 61.300 -0.020 0.000 1.397 496 I CB -0.880 37.107 38.000 -0.022 0.000 1.072 496 I HN 0.301 nan 8.210 nan 0.000 0.417 497 G N 1.029 109.820 108.800 -0.016 0.000 2.422 497 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 497 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 497 G C 1.693 176.589 174.900 -0.006 0.000 1.146 497 G CA 0.575 45.670 45.100 -0.008 0.000 0.769 497 G HN 0.274 nan 8.290 nan 0.000 0.547 498 L N 0.196 121.413 121.223 -0.009 0.000 2.209 498 L HA 0.031 4.371 4.340 0.000 0.000 0.207 498 L C 3.011 179.878 176.870 -0.005 0.000 1.094 498 L CA 1.150 55.986 54.840 -0.007 0.000 0.790 498 L CB -0.415 41.638 42.059 -0.009 0.000 0.932 498 L HN 0.122 nan 8.230 nan 0.000 0.447 499 T N -1.369 113.182 114.554 -0.006 0.000 2.904 499 T HA -0.116 4.234 4.350 0.000 0.000 0.267 499 T C 1.884 176.582 174.700 -0.002 0.000 1.059 499 T CA 1.611 63.709 62.100 -0.004 0.000 1.137 499 T CB -0.151 68.714 68.868 -0.005 0.000 0.879 499 T HN 0.282 nan 8.240 nan 0.000 0.467 500 T N 1.758 116.311 114.554 -0.002 0.000 2.857 500 T HA 0.176 4.526 4.350 0.000 0.000 0.266 500 T C 1.448 176.148 174.700 0.001 0.000 1.048 500 T CA 0.953 63.053 62.100 0.000 0.000 1.139 500 T CB -0.780 68.088 68.868 0.001 0.000 0.874 500 T HN 0.552 nan 8.240 nan 0.000 0.455 501 I N 0.000 120.570 120.570 0.000 0.000 2.984 501 I HA 0.000 4.170 4.170 0.000 0.000 0.288 501 I CA 0.000 61.301 61.300 0.001 0.000 1.566 501 I CB 0.000 38.001 38.000 0.001 0.000 1.214 501 I HN 0.000 nan 8.210 nan 0.000 0.494