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 2xfn_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 0.000 175.499 175.510 -0.018 0.000 1.280 3 N CA 0.000 52.922 53.050 -0.213 0.000 0.885 3 N CB 0.000 38.387 38.487 -0.167 0.000 1.341 4 K N 1.422 121.830 120.400 0.013 0.000 2.183 4 K HA 0.516 4.836 4.320 0.000 0.000 0.274 4 K C -0.352 176.286 176.600 0.063 0.000 1.009 4 K CA -0.591 55.718 56.287 0.037 0.000 0.888 4 K CB 1.794 34.303 32.500 0.015 0.000 1.078 4 K HN 0.502 nan 8.250 nan 0.000 0.459 5 C N -0.929 118.413 119.300 0.071 0.000 3.336 5 C HA 0.413 4.873 4.460 0.000 0.000 0.339 5 C C 0.628 175.655 174.990 0.061 0.000 1.468 5 C CA -0.809 58.251 59.018 0.070 0.000 1.287 5 C CB 0.935 28.730 27.740 0.091 0.000 1.682 5 C HN 0.782 nan 8.230 nan 0.000 0.451 6 D N 0.258 120.697 120.400 0.065 0.000 2.120 6 D HA 0.121 4.761 4.640 0.000 0.000 0.202 6 D C 0.332 176.699 176.300 0.111 0.000 0.972 6 D CA 1.706 55.755 54.000 0.081 0.000 0.837 6 D CB 0.239 41.086 40.800 0.078 0.000 0.989 6 D HN 0.486 nan 8.370 nan 0.000 0.469 7 V N 1.432 121.401 119.914 0.092 0.000 2.623 7 V HA 0.242 4.362 4.120 0.000 0.000 0.304 7 V C -0.168 175.959 176.094 0.056 0.000 1.054 7 V CA -0.838 61.519 62.300 0.095 0.000 0.882 7 V CB 2.766 34.633 31.823 0.074 0.000 1.002 7 V HN -0.248 nan 8.190 nan 0.000 0.424 8 V N 5.313 125.256 119.914 0.047 0.000 2.407 8 V HA 0.393 4.513 4.120 0.000 0.000 0.278 8 V C -0.027 176.061 176.094 -0.009 0.000 1.037 8 V CA -0.396 61.903 62.300 -0.001 0.000 0.900 8 V CB 1.829 33.647 31.823 -0.009 0.000 0.983 8 V HN 0.634 nan 8.190 nan 0.000 0.459 9 V N 6.269 126.162 119.914 -0.035 0.000 2.370 9 V HA 0.312 4.432 4.120 0.000 0.000 0.279 9 V C 0.010 176.075 176.094 -0.048 0.000 1.029 9 V CA -0.553 61.730 62.300 -0.028 0.000 0.870 9 V CB 1.753 33.562 31.823 -0.023 0.000 0.984 9 V HN 0.606 nan 8.190 nan 0.000 0.451 10 V N 4.760 124.658 119.914 -0.027 0.000 2.368 10 V HA 0.795 4.915 4.120 0.000 0.000 0.266 10 V C 0.697 176.789 176.094 -0.003 0.000 1.045 10 V CA 0.441 62.725 62.300 -0.027 0.000 0.899 10 V CB 0.374 32.197 31.823 0.001 0.000 1.006 10 V HN 1.257 nan 8.190 nan 0.000 0.470 11 G N 3.609 112.394 108.800 -0.026 0.000 3.233 11 G HA2 0.216 4.176 3.960 0.000 0.000 0.686 11 G HA3 0.216 4.176 3.960 0.000 0.000 0.686 11 G C 0.022 174.919 174.900 -0.006 0.000 1.153 11 G CA -0.509 44.589 45.100 -0.004 0.000 0.853 11 G HN 1.199 nan 8.290 nan 0.000 0.582 12 G N 0.777 109.572 108.800 -0.009 0.000 4.291 12 G HA2 0.695 4.655 3.960 0.000 0.000 0.304 12 G HA3 0.695 4.655 3.960 0.000 0.000 0.304 12 G C 0.849 175.761 174.900 0.020 0.000 1.264 12 G CA 0.923 46.020 45.100 -0.005 0.000 1.039 12 G HN 1.298 nan 8.290 nan 0.000 0.578 13 G N -0.109 108.714 108.800 0.039 0.000 2.553 13 G HA2 0.344 4.304 3.960 0.000 0.000 0.278 13 G HA3 0.344 4.304 3.960 0.000 0.000 0.278 13 G C 1.202 176.126 174.900 0.040 0.000 1.349 13 G CA -0.749 44.384 45.100 0.054 0.000 1.037 13 G HN 0.153 nan 8.290 nan 0.000 0.508 14 I N -0.593 120.003 120.570 0.043 0.000 2.208 14 I HA -0.226 3.944 4.170 0.000 0.000 0.245 14 I C 3.040 179.178 176.117 0.035 0.000 1.097 14 I CA 1.629 62.946 61.300 0.030 0.000 1.363 14 I CB -0.106 37.915 38.000 0.034 0.000 1.051 14 I HN 0.470 nan 8.210 nan 0.000 0.413 15 S N 0.462 116.196 115.700 0.056 0.000 2.348 15 S HA -0.143 4.327 4.470 0.000 0.000 0.221 15 S C 2.102 176.727 174.600 0.041 0.000 1.033 15 S CA 1.678 59.914 58.200 0.060 0.000 1.010 15 S CB -0.617 62.638 63.200 0.091 0.000 0.891 15 S HN 0.587 nan 8.310 nan 0.000 0.442 16 G N 1.405 110.228 108.800 0.038 0.000 2.418 16 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 16 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 16 G C 1.434 176.335 174.900 0.002 0.000 1.158 16 G CA 0.943 46.054 45.100 0.019 0.000 0.771 16 G HN 0.390 nan 8.290 nan 0.000 0.545 17 M N 1.255 120.855 119.600 0.000 0.000 2.117 17 M HA 0.082 4.562 4.480 0.000 0.000 0.262 17 M C 2.986 179.278 176.300 -0.013 0.000 1.065 17 M CA 1.200 56.491 55.300 -0.014 0.000 1.114 17 M CB -1.353 31.235 32.600 -0.019 0.000 1.361 17 M HN 0.309 nan 8.290 nan 0.000 0.408 18 A N 0.213 123.030 122.820 -0.004 0.000 1.902 18 A HA 0.034 4.354 4.320 0.000 0.000 0.217 18 A C 2.465 180.045 177.584 -0.006 0.000 1.181 18 A CA 2.046 54.081 52.037 -0.004 0.000 0.623 18 A CB -0.897 18.106 19.000 0.005 0.000 0.818 18 A HN 0.463 nan 8.150 nan 0.000 0.443 19 A N 0.015 122.833 122.820 -0.005 0.000 1.858 19 A HA 0.128 4.448 4.320 0.000 0.000 0.216 19 A C 2.541 180.119 177.584 -0.010 0.000 1.190 19 A CA 2.273 54.301 52.037 -0.014 0.000 0.617 19 A CB -1.147 17.846 19.000 -0.012 0.000 0.827 19 A HN 1.087 nan 8.150 nan 0.000 0.443 20 A N -0.254 122.562 122.820 -0.006 0.000 1.902 20 A HA -0.193 4.127 4.320 0.000 0.000 0.217 20 A C 2.148 179.748 177.584 0.027 0.000 1.181 20 A CA 2.135 54.173 52.037 0.003 0.000 0.623 20 A CB -0.496 18.494 19.000 -0.017 0.000 0.818 20 A HN 0.594 nan 8.150 nan 0.000 0.443 21 K N -0.421 119.986 120.400 0.012 0.000 2.026 21 K HA -0.114 4.206 4.320 0.000 0.000 0.208 21 K C 2.007 178.645 176.600 0.065 0.000 1.048 21 K CA 1.555 57.864 56.287 0.037 0.000 0.929 21 K CB -0.335 32.169 32.500 0.006 0.000 0.713 21 K HN 0.447 nan 8.250 nan 0.000 0.439 22 L N 1.167 122.404 121.223 0.024 0.000 2.012 22 L HA -0.202 4.138 4.340 0.000 0.000 0.210 22 L C 2.246 179.120 176.870 0.007 0.000 1.073 22 L CA 1.282 56.125 54.840 0.006 0.000 0.748 22 L CB -0.202 41.845 42.059 -0.020 0.000 0.891 22 L HN 0.271 nan 8.230 nan 0.000 0.431 23 L N -1.010 120.219 121.223 0.009 0.000 2.046 23 L HA -0.290 4.050 4.340 0.000 0.000 0.208 23 L C 2.612 179.501 176.870 0.031 0.000 1.077 23 L CA 1.625 56.467 54.840 0.004 0.000 0.747 23 L CB -0.832 41.229 42.059 0.003 0.000 0.896 23 L HN 0.434 nan 8.230 nan 0.000 0.432 24 H N 0.269 119.326 119.070 -0.021 0.000 2.319 24 H HA -0.201 4.355 4.556 0.000 0.000 0.299 24 H C 1.819 177.139 175.328 -0.015 0.000 1.092 24 H CA 2.092 58.131 56.048 -0.015 0.000 1.302 24 H CB 0.005 29.759 29.762 -0.014 0.000 1.373 24 H HN 0.228 nan 8.280 nan 0.000 0.497 25 D N -0.518 119.875 120.400 -0.012 0.000 2.218 25 D HA -0.091 4.549 4.640 0.000 0.000 0.204 25 D C 1.788 178.036 176.300 -0.087 0.000 0.976 25 D CA 1.222 55.184 54.000 -0.063 0.000 0.853 25 D CB -0.223 40.583 40.800 0.009 0.000 0.939 25 D HN 0.338 nan 8.370 nan 0.000 0.481 26 S N -1.022 114.637 115.700 -0.068 0.000 2.603 26 S HA 0.260 4.730 4.470 0.000 0.000 0.220 26 S C 1.583 176.138 174.600 -0.075 0.000 0.967 26 S CA 0.546 58.709 58.200 -0.061 0.000 0.920 26 S CB 0.594 63.766 63.200 -0.047 0.000 0.773 26 S HN 0.448 nan 8.310 nan 0.000 0.529 27 G N 0.997 109.726 108.800 -0.118 0.000 2.157 27 G HA2 -0.200 3.760 3.960 0.000 0.000 0.239 27 G HA3 -0.200 3.760 3.960 0.000 0.000 0.239 27 G C -0.030 174.824 174.900 -0.077 0.000 0.982 27 G CA -0.275 44.756 45.100 -0.114 0.000 0.650 27 G HN 0.429 nan 8.290 nan 0.000 0.527 28 L N 0.363 121.553 121.223 -0.055 0.000 2.399 28 L HA 0.455 4.795 4.340 0.000 0.000 0.265 28 L C 0.090 176.972 176.870 0.019 0.000 1.089 28 L CA -1.098 53.736 54.840 -0.010 0.000 0.802 28 L CB 0.713 42.774 42.059 0.004 0.000 1.180 28 L HN -0.017 nan 8.230 nan 0.000 0.454 29 N N 1.452 120.176 118.700 0.041 0.000 2.420 29 N HA 0.297 5.037 4.740 0.000 0.000 0.249 29 N C -0.805 174.749 175.510 0.074 0.000 1.033 29 N CA -0.087 53.004 53.050 0.067 0.000 0.944 29 N CB 1.493 40.013 38.487 0.055 0.000 1.113 29 N HN 0.173 nan 8.380 nan 0.000 0.502 30 V N 1.698 121.665 119.914 0.089 0.000 2.769 30 V HA 0.566 4.686 4.120 0.000 0.000 0.312 30 V C 0.297 176.414 176.094 0.039 0.000 1.058 30 V CA -0.846 61.490 62.300 0.060 0.000 0.952 30 V CB 2.318 34.174 31.823 0.056 0.000 1.019 30 V HN 0.186 nan 8.190 nan 0.000 0.445 31 V N 3.022 122.941 119.914 0.009 0.000 2.656 31 V HA 0.509 4.629 4.120 0.000 0.000 0.307 31 V C -0.563 175.479 176.094 -0.086 0.000 1.051 31 V CA -0.602 61.677 62.300 -0.035 0.000 0.893 31 V CB 2.323 34.125 31.823 -0.035 0.000 0.999 31 V HN 0.625 nan 8.190 nan 0.000 0.426 32 V N 5.917 125.769 119.914 -0.103 0.000 2.370 32 V HA 0.473 4.593 4.120 0.000 0.000 0.283 32 V C -0.282 175.713 176.094 -0.164 0.000 1.023 32 V CA -0.461 61.773 62.300 -0.109 0.000 0.857 32 V CB 1.551 33.329 31.823 -0.075 0.000 0.985 32 V HN 0.611 nan 8.190 nan 0.000 0.443 33 L N 4.574 125.683 121.223 -0.191 0.000 2.276 33 L HA 0.611 4.951 4.340 0.000 0.000 0.286 33 L C -0.213 176.566 176.870 -0.152 0.000 1.024 33 L CA -0.373 54.331 54.840 -0.226 0.000 0.826 33 L CB 1.422 43.301 42.059 -0.300 0.000 1.211 33 L HN 0.622 nan 8.230 nan 0.000 0.422 34 E N 2.395 122.512 120.200 -0.139 0.000 2.176 34 E HA 0.492 4.842 4.350 0.000 0.000 0.267 34 E C 0.336 176.828 176.600 -0.180 0.000 0.893 34 E CA -0.335 55.988 56.400 -0.127 0.000 0.761 34 E CB 2.066 31.715 29.700 -0.085 0.000 1.133 34 E HN 0.550 nan 8.360 nan 0.000 0.409 35 A N 5.463 128.115 122.820 -0.280 0.000 1.933 35 A HA -0.043 4.277 4.320 0.000 0.000 0.218 35 A C 1.082 178.446 177.584 -0.366 0.000 1.175 35 A CA 1.008 52.751 52.037 -0.491 0.000 0.628 35 A CB -0.204 18.107 19.000 -1.148 0.000 0.814 35 A HN 0.605 nan 8.150 nan 0.000 0.444 36 R N -0.098 120.266 120.500 -0.226 0.000 2.580 36 R HA 0.228 4.568 4.340 0.000 0.000 0.267 36 R C 0.156 176.419 176.300 -0.063 0.000 1.125 36 R CA 0.140 56.181 56.100 -0.099 0.000 1.188 36 R CB 0.149 30.429 30.300 -0.034 0.000 1.155 36 R HN 0.455 nan 8.270 nan 0.000 0.586 37 D N 0.480 120.860 120.400 -0.032 0.000 2.332 37 D HA -0.046 4.594 4.640 0.000 0.000 0.244 37 D C -0.105 176.196 176.300 0.000 0.000 1.136 37 D CA 0.146 54.136 54.000 -0.016 0.000 0.884 37 D CB -0.048 40.749 40.800 -0.006 0.000 0.906 37 D HN 0.441 nan 8.370 nan 0.000 0.520 38 R N -1.457 119.045 120.500 0.003 0.000 2.734 38 R HA 0.557 4.897 4.340 0.000 0.000 0.271 38 R C -0.745 175.572 176.300 0.029 0.000 1.021 38 R CA -1.102 55.017 56.100 0.032 0.000 0.893 38 R CB 1.039 31.382 30.300 0.072 0.000 1.244 38 R HN -0.095 nan 8.270 nan 0.000 0.464 39 V N -1.501 118.438 119.914 0.040 0.000 3.262 39 V HA 0.853 4.973 4.120 0.000 0.000 0.313 39 V C 0.961 177.105 176.094 0.083 0.000 1.070 39 V CA 0.486 62.810 62.300 0.040 0.000 1.049 39 V CB 0.784 32.617 31.823 0.015 0.000 1.157 39 V HN 1.210 nan 8.190 nan 0.000 0.454 40 G N -0.775 108.073 108.800 0.080 0.000 2.339 40 G HA2 0.163 4.123 3.960 0.000 0.000 0.209 40 G HA3 0.163 4.123 3.960 0.000 0.000 0.209 40 G C 1.610 176.593 174.900 0.138 0.000 1.015 40 G CA 0.732 45.899 45.100 0.112 0.000 0.635 40 G HN 2.647 nan 8.290 nan 0.000 0.499 41 G N 0.570 109.464 108.800 0.157 0.000 2.602 41 G HA2 -0.391 3.569 3.960 0.000 0.000 0.310 41 G HA3 -0.391 3.569 3.960 0.000 0.000 0.310 41 G C 0.925 175.979 174.900 0.257 0.000 1.183 41 G CA 1.399 46.608 45.100 0.183 0.000 0.979 41 G HN 1.177 nan 8.290 nan 0.000 0.545 42 R N 1.817 122.378 120.500 0.101 0.000 2.323 42 R HA 0.194 4.534 4.340 0.000 0.000 0.198 42 R C 1.133 177.318 176.300 -0.193 0.000 0.988 42 R CA 1.092 57.071 56.100 -0.202 0.000 1.041 42 R CB -0.239 29.921 30.300 -0.233 0.000 0.926 42 R HN 0.720 nan 8.270 nan 0.000 0.476 43 T N -2.355 112.239 114.554 0.067 0.000 2.867 43 T HA 0.350 4.700 4.350 0.000 0.000 0.282 43 T C -0.915 174.005 174.700 0.366 0.000 1.000 43 T CA -0.619 61.572 62.100 0.153 0.000 1.042 43 T CB 1.552 70.480 68.868 0.100 0.000 0.973 43 T HN 0.110 nan 8.240 nan 0.000 0.465 44 Y N 1.217 121.660 120.300 0.239 0.000 2.313 44 Y HA 0.415 4.965 4.550 0.000 0.000 0.320 44 Y C -1.207 174.810 175.900 0.195 0.000 1.171 44 Y CA -0.857 57.390 58.100 0.246 0.000 1.093 44 Y CB 1.486 40.163 38.460 0.362 0.000 1.224 44 Y HN 0.875 nan 8.280 nan 0.000 0.421 45 T N 7.843 122.238 114.554 -0.266 0.000 2.770 45 T HA 0.390 4.740 4.350 0.000 0.000 0.297 45 T C -0.760 173.624 174.700 -0.527 0.000 0.997 45 T CA -0.393 61.545 62.100 -0.270 0.000 0.949 45 T CB 0.474 69.293 68.868 -0.082 0.000 0.941 45 T HN 0.583 nan 8.240 nan 0.000 0.457 46 L N 4.615 125.527 121.223 -0.518 0.000 2.331 46 L HA 0.595 4.935 4.340 0.000 0.000 0.278 46 L C -0.221 176.575 176.870 -0.123 0.000 1.106 46 L CA -0.016 54.602 54.840 -0.370 0.000 0.824 46 L CB 0.391 42.321 42.059 -0.215 0.000 1.142 46 L HN 0.460 nan 8.230 nan 0.000 0.443 47 R N 3.694 124.150 120.500 -0.074 0.000 2.480 47 R HA 0.631 4.971 4.340 0.000 0.000 0.306 47 R C -1.081 175.201 176.300 -0.030 0.000 0.958 47 R CA -0.547 55.536 56.100 -0.028 0.000 0.861 47 R CB 1.299 31.594 30.300 -0.009 0.000 1.171 47 R HN 0.903 nan 8.270 nan 0.000 0.445 48 N N -0.722 117.945 118.700 -0.055 0.000 3.020 48 N HA 0.083 4.823 4.740 0.000 0.000 0.248 48 N C -0.131 175.325 175.510 -0.089 0.000 1.480 48 N CA -0.863 52.152 53.050 -0.058 0.000 0.874 48 N CB 0.750 39.207 38.487 -0.050 0.000 1.433 48 N HN 0.134 nan 8.380 nan 0.000 0.530 49 Q N -0.244 119.511 119.800 -0.075 0.000 2.230 49 Q HA 0.066 4.406 4.340 0.000 0.000 0.202 49 Q C 0.601 176.560 176.000 -0.068 0.000 0.963 49 Q CA 1.075 56.847 55.803 -0.051 0.000 0.866 49 Q CB -0.052 28.667 28.738 -0.032 0.000 0.931 49 Q HN 0.543 nan 8.270 nan 0.000 0.452 50 K N 0.335 120.604 120.400 -0.219 0.000 2.167 50 K HA -0.024 4.296 4.320 0.000 0.000 0.203 50 K C 2.011 178.413 176.600 -0.330 0.000 1.052 50 K CA 1.037 57.095 56.287 -0.381 0.000 0.956 50 K CB 0.153 32.076 32.500 -0.962 0.000 0.735 50 K HN 0.256 nan 8.250 nan 0.000 0.451 51 V N -2.741 116.946 119.914 -0.377 0.000 3.645 51 V HA 0.232 4.352 4.120 0.000 0.000 0.275 51 V C 1.416 177.114 176.094 -0.660 0.000 1.356 51 V CA 0.623 62.662 62.300 -0.435 0.000 1.051 51 V CB 0.168 31.768 31.823 -0.370 0.000 0.828 51 V HN 0.254 nan 8.190 nan 0.000 0.441 52 K N 0.491 120.593 120.400 -0.498 0.000 10.883 52 K HA -0.302 4.018 4.320 0.000 0.000 0.526 52 K C 0.142 176.645 176.600 -0.162 0.000 0.382 52 K CA 2.496 58.537 56.287 -0.410 0.000 1.943 52 K CB -1.441 30.621 32.500 -0.730 0.000 0.766 52 K HN 0.948 nan 8.250 nan 0.000 1.214 53 Y N -2.020 118.131 120.300 -0.248 0.000 2.571 53 Y HA 0.733 5.283 4.550 0.000 0.000 0.341 53 Y C -1.232 174.623 175.900 -0.075 0.000 1.076 53 Y CA -0.726 57.291 58.100 -0.138 0.000 1.029 53 Y CB 2.038 40.436 38.460 -0.103 0.000 1.308 53 Y HN 0.024 nan 8.280 nan 0.000 0.461 54 V N 2.166 122.139 119.914 0.099 0.000 2.817 54 V HA 0.356 4.476 4.120 0.000 0.000 0.303 54 V C -1.640 174.514 176.094 0.100 0.000 1.151 54 V CA -0.646 61.711 62.300 0.096 0.000 0.929 54 V CB 1.978 33.876 31.823 0.124 0.000 1.030 54 V HN 0.926 nan 8.190 nan 0.000 0.427 55 D N 5.700 126.173 120.400 0.122 0.000 2.339 55 D HA 0.290 4.930 4.640 0.000 0.000 0.256 55 D C 0.879 177.264 176.300 0.141 0.000 1.214 55 D CA 0.206 54.263 54.000 0.096 0.000 0.877 55 D CB 1.847 42.677 40.800 0.050 0.000 1.111 55 D HN 0.526 nan 8.370 nan 0.000 0.478 56 L N 1.509 122.868 121.223 0.227 0.000 2.513 56 L HA 0.192 4.532 4.340 0.000 0.000 0.222 56 L C 1.590 178.858 176.870 0.662 0.000 1.096 56 L CA 0.104 55.184 54.840 0.401 0.000 0.857 56 L CB 0.276 42.593 42.059 0.429 0.000 1.026 56 L HN 0.323 nan 8.230 nan 0.000 0.469 57 G N -0.646 108.466 108.800 0.521 0.000 3.194 57 G HA2 0.417 4.377 3.960 0.000 0.000 0.160 57 G HA3 0.417 4.377 3.960 0.000 0.000 0.160 57 G C -0.091 174.824 174.900 0.026 0.000 1.267 57 G CA -0.020 45.181 45.100 0.169 0.000 0.962 57 G HN 0.111 nan 8.290 nan 0.000 0.612 58 G N -0.699 108.046 108.800 -0.091 0.000 2.353 58 G HA2 0.390 4.350 3.960 0.000 0.000 0.239 58 G HA3 0.390 4.350 3.960 0.000 0.000 0.239 58 G C 0.844 175.707 174.900 -0.061 0.000 1.295 58 G CA 1.003 46.055 45.100 -0.080 0.000 0.884 58 G HN 1.351 nan 8.290 nan 0.000 0.537 59 S N 0.890 116.487 115.700 -0.172 0.000 2.917 59 S HA 0.158 4.628 4.470 0.000 0.000 0.269 59 S C 0.178 174.520 174.600 -0.430 0.000 1.072 59 S CA -0.347 57.662 58.200 -0.318 0.000 0.967 59 S CB 0.125 63.004 63.200 -0.536 0.000 0.906 59 S HN 0.465 nan 8.310 nan 0.000 0.463 60 Y N 3.238 123.499 120.300 -0.064 0.000 2.299 60 Y HA 0.627 5.177 4.550 0.000 0.000 0.326 60 Y C 0.438 176.209 175.900 -0.214 0.000 1.164 60 Y CA -0.522 57.488 58.100 -0.150 0.000 1.234 60 Y CB 1.424 39.835 38.460 -0.081 0.000 1.219 60 Y HN 0.291 nan 8.280 nan 0.000 0.497 61 V N -0.378 119.420 119.914 -0.194 0.000 3.102 61 V HA 1.104 5.224 4.120 0.000 0.000 0.312 61 V C -0.310 175.599 176.094 -0.308 0.000 1.135 61 V CA -0.531 61.582 62.300 -0.312 0.000 1.022 61 V CB 1.683 33.250 31.823 -0.427 0.000 1.056 61 V HN 0.944 nan 8.190 nan 0.000 0.436 62 G N 0.150 108.722 108.800 -0.380 0.000 2.606 62 G HA2 0.713 4.673 3.960 0.000 0.000 0.300 62 G HA3 0.713 4.673 3.960 0.000 0.000 0.300 62 G C -3.435 171.308 174.900 -0.263 0.000 1.360 62 G CA -1.088 43.840 45.100 -0.287 0.000 0.783 62 G HN 0.729 nan 8.290 nan 0.000 0.484 63 P HA 0.125 nan 4.420 nan 0.000 0.266 63 P C 0.788 178.074 177.300 -0.023 0.000 1.193 63 P CA 1.966 65.023 63.100 -0.070 0.000 0.770 63 P CB 0.923 32.609 31.700 -0.023 0.000 0.836 64 T N -1.562 113.007 114.554 0.024 0.000 7.013 64 T HA -0.254 4.096 4.350 0.000 0.000 0.288 64 T C 0.252 174.973 174.700 0.034 0.000 2.146 64 T CA 1.061 63.249 62.100 0.147 0.000 3.498 64 T CB -2.679 66.406 68.868 0.361 0.000 1.517 64 T HN 0.592 nan 8.240 nan 0.000 1.113 65 Q N 1.273 120.920 119.800 -0.255 0.000 3.150 65 Q HA 0.373 4.713 4.340 0.000 0.000 0.297 65 Q C 0.869 176.763 176.000 -0.177 0.000 1.382 65 Q CA -0.480 55.067 55.803 -0.427 0.000 1.059 65 Q CB 0.228 28.528 28.738 -0.731 0.000 1.559 65 Q HN 0.482 nan 8.270 nan 0.000 0.548 66 N N 0.788 119.456 118.700 -0.053 0.000 2.409 66 N HA -0.058 4.682 4.740 0.000 0.000 0.179 66 N C 1.207 176.721 175.510 0.007 0.000 1.032 66 N CA 0.766 53.813 53.050 -0.006 0.000 0.898 66 N CB 0.296 38.806 38.487 0.037 0.000 0.971 66 N HN 0.383 nan 8.380 nan 0.000 0.441 67 R N 0.418 120.924 120.500 0.010 0.000 2.062 67 R HA 0.033 4.373 4.340 0.000 0.000 0.229 67 R C 1.988 178.299 176.300 0.018 0.000 1.128 67 R CA 0.673 56.787 56.100 0.024 0.000 0.960 67 R CB -0.332 29.994 30.300 0.043 0.000 0.855 67 R HN 0.083 nan 8.270 nan 0.000 0.432 68 I N 1.253 121.828 120.570 0.008 0.000 2.394 68 I HA -0.176 3.994 4.170 0.000 0.000 0.251 68 I C 1.811 177.990 176.117 0.105 0.000 1.136 68 I CA 1.315 62.645 61.300 0.049 0.000 1.425 68 I CB -0.036 38.001 38.000 0.063 0.000 1.079 68 I HN 0.094 nan 8.210 nan 0.000 0.425 69 L N 0.197 121.462 121.223 0.071 0.000 2.046 69 L HA -0.171 4.169 4.340 0.000 0.000 0.208 69 L C 2.742 179.655 176.870 0.072 0.000 1.077 69 L CA 1.295 56.194 54.840 0.099 0.000 0.747 69 L CB -0.827 41.246 42.059 0.022 0.000 0.896 69 L HN 0.264 nan 8.230 nan 0.000 0.432 70 R N 0.768 121.291 120.500 0.038 0.000 2.066 70 R HA -0.172 4.168 4.340 0.000 0.000 0.232 70 R C 2.302 178.609 176.300 0.011 0.000 1.131 70 R CA 1.599 57.713 56.100 0.024 0.000 0.955 70 R CB -0.659 29.654 30.300 0.020 0.000 0.851 70 R HN 0.250 nan 8.270 nan 0.000 0.432 71 L N 1.270 122.496 121.223 0.004 0.000 2.012 71 L HA -0.073 4.267 4.340 0.000 0.000 0.210 71 L C 2.419 179.254 176.870 -0.058 0.000 1.073 71 L CA 2.379 57.205 54.840 -0.022 0.000 0.748 71 L CB -0.849 41.196 42.059 -0.024 0.000 0.891 71 L HN 0.252 nan 8.230 nan 0.000 0.431 72 A N -0.762 122.014 122.820 -0.073 0.000 1.930 72 A HA -0.244 4.076 4.320 0.000 0.000 0.217 72 A C 2.455 179.988 177.584 -0.085 0.000 1.175 72 A CA 1.860 53.786 52.037 -0.185 0.000 0.627 72 A CB -0.613 18.177 19.000 -0.351 0.000 0.815 72 A HN 0.519 nan 8.150 nan 0.000 0.443 73 K N -0.232 120.167 120.400 -0.002 0.000 2.057 73 K HA -0.204 4.116 4.320 0.000 0.000 0.207 73 K C 2.072 178.666 176.600 -0.011 0.000 1.049 73 K CA 1.679 57.974 56.287 0.013 0.000 0.931 73 K CB -0.178 32.340 32.500 0.030 0.000 0.714 73 K HN 0.620 nan 8.250 nan 0.000 0.440 74 E N 0.500 120.690 120.200 -0.016 0.000 2.153 74 E HA -0.165 4.185 4.350 0.000 0.000 0.194 74 E C 1.649 178.231 176.600 -0.031 0.000 0.988 74 E CA 0.842 57.232 56.400 -0.017 0.000 0.811 74 E CB 0.022 29.714 29.700 -0.014 0.000 0.746 74 E HN 0.354 nan 8.360 nan 0.000 0.466 75 L N -0.557 120.633 121.223 -0.054 0.000 2.610 75 L HA 0.145 4.485 4.340 0.000 0.000 0.232 75 L C 1.389 178.219 176.870 -0.067 0.000 1.149 75 L CA 0.491 55.289 54.840 -0.069 0.000 0.872 75 L CB 0.116 42.112 42.059 -0.106 0.000 0.992 75 L HN 0.392 nan 8.230 nan 0.000 0.447 76 G N 0.109 108.879 108.800 -0.050 0.000 2.131 76 G HA2 -0.232 3.728 3.960 0.000 0.000 0.223 76 G HA3 -0.232 3.728 3.960 0.000 0.000 0.223 76 G C 0.099 174.976 174.900 -0.038 0.000 0.990 76 G CA -0.343 44.735 45.100 -0.036 0.000 0.671 76 G HN 0.195 nan 8.290 nan 0.000 0.521 77 L N -0.024 121.165 121.223 -0.057 0.000 2.421 77 L HA 0.710 5.050 4.340 0.000 0.000 0.263 77 L C 0.617 177.529 176.870 0.069 0.000 1.122 77 L CA -0.654 54.161 54.840 -0.042 0.000 0.804 77 L CB 1.029 42.966 42.059 -0.204 0.000 1.150 77 L HN 0.193 nan 8.230 nan 0.000 0.457 78 E N -0.077 120.206 120.200 0.139 0.000 2.312 78 E HA 0.445 4.795 4.350 0.000 0.000 0.267 78 E C -0.972 175.785 176.600 0.262 0.000 0.894 78 E CA -0.705 55.797 56.400 0.170 0.000 0.773 78 E CB 2.465 32.233 29.700 0.114 0.000 1.241 78 E HN 0.654 nan 8.360 nan 0.000 0.432 79 T N -1.291 113.363 114.554 0.167 0.000 2.952 79 T HA 0.639 4.989 4.350 0.000 0.000 0.286 79 T C -0.697 174.086 174.700 0.139 0.000 1.024 79 T CA -0.663 61.466 62.100 0.049 0.000 1.029 79 T CB 0.703 69.476 68.868 -0.157 0.000 1.094 79 T HN 0.536 nan 8.240 nan 0.000 0.515 80 Y N -1.551 118.740 120.300 -0.015 0.000 2.609 80 Y HA 0.750 5.300 4.550 0.000 0.000 0.342 80 Y C -0.836 175.061 175.900 -0.004 0.000 1.058 80 Y CA -1.546 56.558 58.100 0.008 0.000 1.055 80 Y CB 1.390 39.876 38.460 0.043 0.000 1.292 80 Y HN 0.623 nan 8.280 nan 0.000 0.476 81 K N 2.011 122.456 120.400 0.075 0.000 2.172 81 K HA 0.486 4.806 4.320 0.000 0.000 0.276 81 K C -0.855 175.763 176.600 0.029 0.000 1.013 81 K CA -0.884 55.386 56.287 -0.028 0.000 0.913 81 K CB 1.909 34.423 32.500 0.023 0.000 1.055 81 K HN 0.563 nan 8.250 nan 0.000 0.461 82 V N 3.010 122.887 119.914 -0.062 0.000 2.763 82 V HA -0.098 4.022 4.120 0.000 0.000 0.306 82 V C 0.526 176.653 176.094 0.055 0.000 1.059 82 V CA -0.196 62.120 62.300 0.028 0.000 1.138 82 V CB 0.467 32.281 31.823 -0.014 0.000 0.940 82 V HN 0.731 nan 8.190 nan 0.000 0.489 83 N N 3.592 122.351 118.700 0.097 0.000 2.438 83 N HA 0.020 4.760 4.740 0.000 0.000 0.267 83 N C 0.222 175.747 175.510 0.025 0.000 1.222 83 N CA 0.534 53.631 53.050 0.079 0.000 0.930 83 N CB 0.285 38.844 38.487 0.121 0.000 1.083 83 N HN 0.817 nan 8.380 nan 0.000 0.476 84 E N 2.835 123.040 120.200 0.009 0.000 3.029 84 E HA 0.116 4.466 4.350 0.000 0.000 0.196 84 E C 0.329 176.921 176.600 -0.013 0.000 0.973 84 E CA -0.057 56.330 56.400 -0.022 0.000 1.242 84 E CB 0.271 29.944 29.700 -0.046 0.000 1.056 84 E HN 0.438 nan 8.360 nan 0.000 0.469 85 V N 0.532 120.451 119.914 0.008 0.000 2.307 85 V HA -0.154 3.966 4.120 0.000 0.000 0.245 85 V C 0.914 177.009 176.094 0.002 0.000 1.045 85 V CA 1.611 63.915 62.300 0.006 0.000 1.024 85 V CB -0.103 31.726 31.823 0.011 0.000 0.651 85 V HN 0.251 nan 8.190 nan 0.000 0.449 86 E N -0.788 119.421 120.200 0.015 0.000 2.790 86 E HA 0.414 4.764 4.350 0.000 0.000 0.256 86 E C 0.187 176.794 176.600 0.012 0.000 1.246 86 E CA -0.641 55.773 56.400 0.022 0.000 1.041 86 E CB 0.296 30.024 29.700 0.048 0.000 1.272 86 E HN 0.301 nan 8.360 nan 0.000 0.603 87 R N 0.138 120.668 120.500 0.050 0.000 2.582 87 R HA 0.311 4.651 4.340 0.000 0.000 0.271 87 R C -0.473 175.791 176.300 -0.059 0.000 1.078 87 R CA -0.614 55.492 56.100 0.009 0.000 1.127 87 R CB 0.158 30.526 30.300 0.112 0.000 1.038 87 R HN 0.175 nan 8.270 nan 0.000 0.500 88 L N 2.127 123.151 121.223 -0.332 0.000 2.439 88 L HA 0.399 4.739 4.340 0.000 0.000 0.259 88 L C 0.148 176.841 176.870 -0.296 0.000 1.129 88 L CA 0.121 54.675 54.840 -0.476 0.000 0.803 88 L CB 0.529 41.973 42.059 -1.024 0.000 1.161 88 L HN 0.455 nan 8.230 nan 0.000 0.462 89 I N 0.221 120.744 120.570 -0.079 0.000 2.498 89 I HA 0.274 4.444 4.170 0.000 0.000 0.290 89 I C -0.594 175.822 176.117 0.499 0.000 1.032 89 I CA -0.504 60.895 61.300 0.166 0.000 1.073 89 I CB 1.590 39.524 38.000 -0.111 0.000 1.251 89 I HN 0.537 nan 8.210 nan 0.000 0.426 90 H N 5.430 124.821 119.070 0.534 0.000 2.504 90 H HA 0.321 4.877 4.556 0.000 0.000 0.322 90 H C -1.354 174.209 175.328 0.391 0.000 1.055 90 H CA -0.683 55.612 56.048 0.411 0.000 1.231 90 H CB 0.931 30.838 29.762 0.243 0.000 1.417 90 H HN 0.621 nan 8.280 nan 0.000 0.472 91 H N 4.495 123.645 119.070 0.134 0.000 2.541 91 H HA 0.417 4.973 4.556 0.000 0.000 0.316 91 H C -1.516 173.772 175.328 -0.066 0.000 1.043 91 H CA -0.476 55.592 56.048 0.034 0.000 1.232 91 H CB 0.930 30.728 29.762 0.060 0.000 1.406 91 H HN 0.348 nan 8.280 nan 0.000 0.469 92 V N 5.942 125.664 119.914 -0.320 0.000 2.851 92 V HA 0.246 4.366 4.120 0.000 0.000 0.307 92 V C -0.638 175.368 176.094 -0.147 0.000 1.129 92 V CA -0.869 61.301 62.300 -0.218 0.000 0.932 92 V CB 1.460 33.075 31.823 -0.347 0.000 1.024 92 V HN 1.071 nan 8.190 nan 0.000 0.426 93 K N 4.789 125.142 120.400 -0.079 0.000 3.071 93 K HA -0.223 4.097 4.320 0.000 0.000 0.262 93 K C 0.934 177.481 176.600 -0.089 0.000 0.977 93 K CA 0.905 57.168 56.287 -0.039 0.000 0.721 93 K CB -1.544 30.956 32.500 0.000 0.000 1.293 93 K HN 1.923 nan 8.250 nan 0.000 0.475 94 G N -0.336 108.343 108.800 -0.202 0.000 2.159 94 G HA2 -0.330 3.630 3.960 0.000 0.000 0.256 94 G HA3 -0.330 3.630 3.960 0.000 0.000 0.256 94 G C -0.146 174.583 174.900 -0.286 0.000 0.977 94 G CA 0.884 45.904 45.100 -0.134 0.000 0.652 94 G HN 0.378 nan 8.290 nan 0.000 0.531 95 K N 0.050 120.130 120.400 -0.535 0.000 2.375 95 K HA 0.658 4.978 4.320 0.000 0.000 0.249 95 K C -0.582 175.695 176.600 -0.538 0.000 0.942 95 K CA -0.636 55.400 56.287 -0.419 0.000 0.806 95 K CB 1.984 34.285 32.500 -0.332 0.000 1.227 95 K HN 0.074 nan 8.250 nan 0.000 0.430 96 S N 1.348 116.857 115.700 -0.319 0.000 2.508 96 S HA 0.424 4.894 4.470 0.000 0.000 0.284 96 S C -1.252 173.090 174.600 -0.429 0.000 1.192 96 S CA -0.582 57.525 58.200 -0.155 0.000 1.070 96 S CB 0.241 63.469 63.200 0.047 0.000 1.004 96 S HN 0.362 nan 8.310 nan 0.000 0.493 97 Y N 2.092 122.481 120.300 0.148 0.000 2.363 97 Y HA 0.372 4.922 4.550 0.000 0.000 0.325 97 Y C -2.562 173.538 175.900 0.333 0.000 0.984 97 Y CA -2.384 55.842 58.100 0.210 0.000 1.248 97 Y CB 0.971 39.544 38.460 0.189 0.000 1.116 97 Y HN 0.445 nan 8.280 nan 0.000 0.470 98 P HA 0.294 nan 4.420 nan 0.000 0.275 98 P C -0.873 176.722 177.300 0.491 0.000 1.228 98 P CA -0.054 63.281 63.100 0.392 0.000 0.786 98 P CB 0.659 32.571 31.700 0.354 0.000 0.927 99 F N -0.966 119.107 119.950 0.204 0.000 2.779 99 F HA 0.724 5.251 4.527 0.000 0.000 0.316 99 F C -1.210 174.667 175.800 0.128 0.000 1.164 99 F CA -1.303 56.802 58.000 0.176 0.000 0.924 99 F CB 1.425 40.535 39.000 0.184 0.000 1.348 99 F HN 0.046 nan 8.300 nan 0.000 0.467 100 R N 0.646 121.245 120.500 0.165 0.000 2.837 100 R HA 0.801 5.141 4.340 0.000 0.000 0.271 100 R C -0.510 175.919 176.300 0.215 0.000 0.993 100 R CA -0.653 55.457 56.100 0.017 0.000 0.931 100 R CB 1.985 32.308 30.300 0.040 0.000 1.206 100 R HN 1.510 nan 8.270 nan 0.000 0.474 101 G N 1.331 110.195 108.800 0.108 0.000 2.603 101 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 101 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 101 G C -2.135 172.852 174.900 0.145 0.000 1.286 101 G CA -0.825 44.355 45.100 0.134 0.000 0.871 101 G HN 0.451 nan 8.290 nan 0.000 0.568 102 P HA 0.092 nan 4.420 nan 0.000 0.217 102 P C 0.418 177.395 177.300 -0.537 0.000 1.150 102 P CA 1.264 64.176 63.100 -0.313 0.000 0.832 102 P CB 0.037 31.458 31.700 -0.465 0.000 0.787 103 F N -0.272 119.666 119.950 -0.020 0.000 2.551 103 F HA 0.474 5.001 4.527 0.000 0.000 0.316 103 F C -2.220 173.357 175.800 -0.372 0.000 1.089 103 F CA -3.138 54.746 58.000 -0.192 0.000 0.915 103 F CB 0.675 39.498 39.000 -0.295 0.000 1.186 103 F HN -0.337 nan 8.300 nan 0.000 0.456 104 P HA 0.092 nan 4.420 nan 0.000 0.266 104 P C -2.476 174.637 177.300 -0.312 0.000 1.195 104 P CA -0.787 61.705 63.100 -1.013 0.000 0.768 104 P CB -0.240 30.910 31.700 -0.917 0.000 0.838 105 P HA 0.088 nan 4.420 nan 0.000 0.275 105 P C -0.887 176.307 177.300 -0.176 0.000 1.228 105 P CA 0.112 63.131 63.100 -0.134 0.000 0.786 105 P CB 0.603 32.249 31.700 -0.090 0.000 0.927 106 V N 3.045 122.815 119.914 -0.241 0.000 2.409 106 V HA 0.181 4.301 4.120 0.000 0.000 0.291 106 V C 0.413 176.371 176.094 -0.227 0.000 1.020 106 V CA -0.170 62.010 62.300 -0.200 0.000 0.848 106 V CB 1.365 33.013 31.823 -0.292 0.000 0.990 106 V HN 0.671 nan 8.190 nan 0.000 0.430 107 W N 1.359 122.636 121.300 -0.039 0.000 2.588 107 W HA 0.154 4.814 4.660 0.000 0.000 0.277 107 W C 1.457 177.968 176.519 -0.013 0.000 1.221 107 W CA -0.005 57.322 57.345 -0.030 0.000 1.355 107 W CB 0.199 29.641 29.460 -0.030 0.000 1.083 107 W HN 0.515 nan 8.180 nan 0.000 0.581 108 N N 2.276 121.093 118.700 0.195 0.000 2.411 108 N HA -0.053 4.687 4.740 0.000 0.000 0.265 108 N C -1.646 173.936 175.510 0.119 0.000 1.266 108 N CA -0.464 52.665 53.050 0.132 0.000 0.889 108 N CB 1.251 39.797 38.487 0.097 0.000 1.069 108 N HN -0.113 nan 8.380 nan 0.000 0.476 109 P HA -0.115 nan 4.420 nan 0.000 0.217 109 P C 1.610 178.986 177.300 0.126 0.000 1.150 109 P CA 0.756 63.918 63.100 0.103 0.000 0.832 109 P CB 0.349 32.086 31.700 0.062 0.000 0.787 110 I N -0.422 120.202 120.570 0.090 0.000 2.252 110 I HA -0.152 4.018 4.170 0.000 0.000 0.245 110 I C 2.010 178.178 176.117 0.085 0.000 1.102 110 I CA 1.787 63.129 61.300 0.070 0.000 1.385 110 I CB -2.001 36.035 38.000 0.059 0.000 1.064 110 I HN 0.019 nan 8.210 nan 0.000 0.414 111 T N 0.186 114.802 114.554 0.103 0.000 2.821 111 T HA -0.215 4.135 4.350 0.000 0.000 0.267 111 T C 1.864 176.634 174.700 0.117 0.000 1.046 111 T CA 1.159 63.335 62.100 0.126 0.000 1.139 111 T CB -0.531 68.393 68.868 0.094 0.000 0.871 111 T HN 0.314 nan 8.240 nan 0.000 0.454 112 Y N 1.956 122.243 120.300 -0.022 0.000 2.128 112 Y HA -0.122 4.428 4.550 0.000 0.000 0.284 112 Y C 1.992 177.890 175.900 -0.003 0.000 1.154 112 Y CA 1.203 59.268 58.100 -0.058 0.000 1.149 112 Y CB -0.501 37.897 38.460 -0.104 0.000 0.976 112 Y HN 0.103 nan 8.280 nan 0.000 0.505 113 L N -0.076 121.139 121.223 -0.014 0.000 2.042 113 L HA -0.240 4.100 4.340 0.000 0.000 0.210 113 L C 2.179 178.961 176.870 -0.146 0.000 1.076 113 L CA 1.841 56.621 54.840 -0.100 0.000 0.749 113 L CB -0.661 41.383 42.059 -0.025 0.000 0.893 113 L HN 0.261 nan 8.230 nan 0.000 0.432 114 D N -0.951 119.415 120.400 -0.057 0.000 2.097 114 D HA -0.186 4.454 4.640 0.000 0.000 0.197 114 D C 2.184 178.432 176.300 -0.087 0.000 0.984 114 D CA 1.224 55.201 54.000 -0.039 0.000 0.826 114 D CB 0.056 40.880 40.800 0.040 0.000 0.973 114 D HN 0.307 nan 8.370 nan 0.000 0.460 115 H N -0.226 118.725 119.070 -0.198 0.000 2.321 115 H HA -0.114 4.442 4.556 0.000 0.000 0.300 115 H C 2.145 177.337 175.328 -0.228 0.000 1.087 115 H CA 1.208 57.132 56.048 -0.206 0.000 1.319 115 H CB -0.206 29.472 29.762 -0.140 0.000 1.379 115 H HN 0.289 nan 8.280 nan 0.000 0.501 116 N N 1.180 119.715 118.700 -0.276 0.000 2.104 116 N HA -0.184 4.556 4.740 0.000 0.000 0.190 116 N C 1.799 177.181 175.510 -0.212 0.000 1.024 116 N CA 0.967 53.822 53.050 -0.325 0.000 0.853 116 N CB -0.226 37.912 38.487 -0.582 0.000 1.008 116 N HN 0.408 nan 8.380 nan 0.000 0.424 117 N N -0.139 118.440 118.700 -0.203 0.000 2.188 117 N HA -0.173 4.567 4.740 0.000 0.000 0.184 117 N C 1.881 177.269 175.510 -0.204 0.000 1.018 117 N CA 0.639 53.583 53.050 -0.177 0.000 0.858 117 N CB -0.272 38.129 38.487 -0.144 0.000 0.989 117 N HN 0.240 nan 8.380 nan 0.000 0.426 118 F N 0.767 120.492 119.950 -0.374 0.000 2.075 118 F HA -0.121 4.406 4.527 0.000 0.000 0.297 118 F C 1.738 177.226 175.800 -0.520 0.000 1.113 118 F CA 1.656 59.346 58.000 -0.517 0.000 1.218 118 F CB -0.864 37.670 39.000 -0.777 0.000 0.984 118 F HN 0.060 nan 8.300 nan 0.000 0.472 119 W N 0.603 121.567 121.300 -0.561 0.000 2.355 119 W HA -0.113 4.547 4.660 0.000 0.000 0.309 119 W C 2.825 179.040 176.519 -0.506 0.000 1.206 119 W CA 1.459 58.414 57.345 -0.650 0.000 1.284 119 W CB -0.740 28.364 29.460 -0.593 0.000 1.145 119 W HN -0.072 nan 8.180 nan 0.000 0.502 120 R N 0.119 120.506 120.500 -0.188 0.000 2.103 120 R HA -0.171 4.169 4.340 0.000 0.000 0.242 120 R C 1.914 178.078 176.300 -0.227 0.000 1.142 120 R CA 2.272 58.259 56.100 -0.188 0.000 0.960 120 R CB -0.655 29.537 30.300 -0.180 0.000 0.858 120 R HN 0.063 nan 8.270 nan 0.000 0.439 121 T N 1.012 115.389 114.554 -0.294 0.000 2.857 121 T HA -0.070 4.280 4.350 0.000 0.000 0.266 121 T C 1.801 176.302 174.700 -0.331 0.000 1.048 121 T CA 1.108 63.042 62.100 -0.278 0.000 1.139 121 T CB -0.015 68.699 68.868 -0.257 0.000 0.874 121 T HN 0.157 nan 8.240 nan 0.000 0.455 122 M N 1.678 120.994 119.600 -0.474 0.000 2.108 122 M HA -0.108 4.372 4.480 0.000 0.000 0.261 122 M C 1.716 177.874 176.300 -0.237 0.000 1.066 122 M CA 1.506 56.569 55.300 -0.393 0.000 1.107 122 M CB -1.012 31.304 32.600 -0.472 0.000 1.356 122 M HN 0.181 nan 8.290 nan 0.000 0.406 123 D N 0.241 120.521 120.400 -0.201 0.000 2.194 123 D HA -0.096 4.544 4.640 0.000 0.000 0.204 123 D C 1.589 177.814 176.300 -0.125 0.000 0.964 123 D CA 0.864 54.778 54.000 -0.143 0.000 0.846 123 D CB -0.217 40.513 40.800 -0.118 0.000 0.962 123 D HN 0.283 nan 8.370 nan 0.000 0.490 124 D N 0.483 120.804 120.400 -0.131 0.000 2.097 124 D HA -0.109 4.531 4.640 0.000 0.000 0.195 124 D C 2.202 178.477 176.300 -0.040 0.000 0.989 124 D CA 0.776 54.723 54.000 -0.087 0.000 0.827 124 D CB -0.233 40.513 40.800 -0.090 0.000 0.966 124 D HN 0.232 nan 8.370 nan 0.000 0.456 125 M N 0.289 119.834 119.600 -0.092 0.000 2.117 125 M HA -0.066 4.414 4.480 0.000 0.000 0.262 125 M C 2.347 178.680 176.300 0.055 0.000 1.065 125 M CA 1.682 56.946 55.300 -0.061 0.000 1.114 125 M CB -0.511 31.797 32.600 -0.488 0.000 1.361 125 M HN 0.035 nan 8.290 nan 0.000 0.408 126 G N 0.185 108.956 108.800 -0.049 0.000 2.442 126 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 126 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 126 G C 1.632 176.523 174.900 -0.016 0.000 1.141 126 G CA 0.637 45.713 45.100 -0.040 0.000 0.763 126 G HN 0.411 nan 8.290 nan 0.000 0.554 127 R N 0.121 120.608 120.500 -0.022 0.000 2.237 127 R HA 0.004 4.344 4.340 0.000 0.000 0.219 127 R C 1.892 178.193 176.300 0.002 0.000 1.080 127 R CA 0.726 56.808 56.100 -0.030 0.000 0.995 127 R CB 0.043 30.318 30.300 -0.042 0.000 0.875 127 R HN 0.289 nan 8.270 nan 0.000 0.462 128 E N 0.279 120.522 120.200 0.072 0.000 2.435 128 E HA 0.027 4.377 4.350 0.000 0.000 0.195 128 E C 0.299 176.917 176.600 0.031 0.000 1.029 128 E CA 0.559 56.998 56.400 0.066 0.000 0.865 128 E CB 0.305 30.100 29.700 0.158 0.000 0.833 128 E HN 0.334 nan 8.360 nan 0.000 0.510 129 I N 2.779 123.386 120.570 0.061 0.000 2.354 129 I HA 0.200 4.370 4.170 0.000 0.000 0.286 129 I C -2.427 173.684 176.117 -0.009 0.000 1.007 129 I CA -2.394 58.937 61.300 0.050 0.000 1.167 129 I CB 1.547 39.647 38.000 0.167 0.000 1.320 129 I HN -0.338 nan 8.210 nan 0.000 0.458 130 P HA 0.122 nan 4.420 nan 0.000 0.267 130 P C 0.494 177.760 177.300 -0.057 0.000 1.205 130 P CA 0.117 63.143 63.100 -0.124 0.000 0.765 130 P CB 0.903 32.474 31.700 -0.215 0.000 0.828 131 S N 1.957 117.640 115.700 -0.029 0.000 2.400 131 S HA -0.167 4.303 4.470 0.000 0.000 0.232 131 S C 1.199 175.896 174.600 0.161 0.000 1.025 131 S CA 1.812 60.077 58.200 0.108 0.000 0.993 131 S CB -0.591 62.574 63.200 -0.059 0.000 0.808 131 S HN 0.679 nan 8.310 nan 0.000 0.478 132 D N 0.276 120.624 120.400 -0.087 0.000 2.349 132 D HA 0.328 4.968 4.640 0.000 0.000 0.214 132 D C 0.216 176.297 176.300 -0.365 0.000 1.063 132 D CA 0.237 54.143 54.000 -0.156 0.000 0.847 132 D CB 0.097 40.743 40.800 -0.256 0.000 0.933 132 D HN 0.257 nan 8.370 nan 0.000 0.513 133 A N 1.149 123.581 122.820 -0.647 0.000 3.200 133 A HA 0.350 4.670 4.320 0.000 0.000 0.274 133 A C -2.239 174.517 177.584 -1.380 0.000 1.220 133 A CA -0.755 50.405 52.037 -1.463 0.000 0.904 133 A CB 0.854 19.318 19.000 -0.893 0.000 1.415 133 A HN -0.095 nan 8.150 nan 0.000 0.630 134 P HA -0.148 nan 4.420 nan 0.000 0.220 134 P C 1.259 178.332 177.300 -0.379 0.000 1.148 134 P CA 1.324 64.098 63.100 -0.543 0.000 0.803 134 P CB -0.312 31.088 31.700 -0.499 0.000 0.782 135 W N 0.488 121.717 121.300 -0.119 0.000 2.538 135 W HA 0.076 4.736 4.660 0.000 0.000 0.254 135 W C 1.141 177.612 176.519 -0.081 0.000 1.249 135 W CA 0.464 57.757 57.345 -0.088 0.000 1.253 135 W CB -1.293 28.110 29.460 -0.094 0.000 1.130 135 W HN -0.214 nan 8.180 nan 0.000 0.618 136 K N 1.011 121.188 120.400 -0.371 0.000 2.404 136 K HA 0.265 4.585 4.320 0.000 0.000 0.194 136 K C 0.860 177.357 176.600 -0.172 0.000 1.023 136 K CA 0.451 56.619 56.287 -0.200 0.000 1.094 136 K CB -0.678 31.668 32.500 -0.257 0.000 0.841 136 K HN 0.176 nan 8.250 nan 0.000 0.523 137 A N 2.444 125.156 122.820 -0.181 0.000 2.531 137 A HA 0.130 4.450 4.320 0.000 0.000 0.236 137 A C -1.396 176.039 177.584 -0.248 0.000 1.062 137 A CA -0.729 51.192 52.037 -0.194 0.000 0.760 137 A CB 0.040 18.935 19.000 -0.175 0.000 0.995 137 A HN -0.034 nan 8.150 nan 0.000 0.501 138 P HA -0.105 nan 4.420 nan 0.000 0.216 138 P C 0.482 177.578 177.300 -0.341 0.000 1.150 138 P CA 1.198 64.146 63.100 -0.254 0.000 0.837 138 P CB 0.073 31.645 31.700 -0.213 0.000 0.786 139 L N -2.079 118.771 121.223 -0.622 0.000 3.062 139 L HA 0.347 4.687 4.340 0.000 0.000 0.255 139 L C 1.753 178.196 176.870 -0.711 0.000 1.274 139 L CA -0.349 54.046 54.840 -0.742 0.000 1.047 139 L CB -0.368 40.981 42.059 -1.184 0.000 1.402 139 L HN -0.095 nan 8.230 nan 0.000 0.550 140 A N 0.454 123.043 122.820 -0.384 0.000 1.892 140 A HA -0.257 4.063 4.320 0.000 0.000 0.218 140 A C 2.220 179.795 177.584 -0.015 0.000 1.188 140 A CA 2.135 54.092 52.037 -0.134 0.000 0.631 140 A CB -0.204 18.776 19.000 -0.033 0.000 0.822 140 A HN 0.566 nan 8.150 nan 0.000 0.447 141 E N -0.502 119.678 120.200 -0.034 0.000 2.051 141 E HA -0.255 4.095 4.350 0.000 0.000 0.192 141 E C 2.082 178.718 176.600 0.061 0.000 0.991 141 E CA 1.358 57.773 56.400 0.025 0.000 0.799 141 E CB -0.216 29.484 29.700 0.001 0.000 0.748 141 E HN 0.742 nan 8.360 nan 0.000 0.449 142 E N -0.464 119.744 120.200 0.014 0.000 2.070 142 E HA -0.211 4.139 4.350 0.000 0.000 0.197 142 E C 1.682 178.462 176.600 0.300 0.000 1.004 142 E CA 1.575 58.038 56.400 0.105 0.000 0.805 142 E CB -0.140 29.590 29.700 0.051 0.000 0.744 142 E HN 0.415 nan 8.360 nan 0.000 0.451 143 W N 0.826 122.168 121.300 0.071 0.000 2.436 143 W HA -0.013 4.647 4.660 0.000 0.000 0.284 143 W C 1.889 178.482 176.519 0.122 0.000 1.225 143 W CA 0.634 58.034 57.345 0.091 0.000 1.271 143 W CB -0.904 28.610 29.460 0.090 0.000 1.114 143 W HN 0.214 nan 8.180 nan 0.000 0.559 144 D N -0.407 120.197 120.400 0.340 0.000 2.317 144 D HA -0.108 4.532 4.640 0.000 0.000 0.211 144 D C 1.281 177.716 176.300 0.225 0.000 0.966 144 D CA 0.851 55.019 54.000 0.279 0.000 0.876 144 D CB -0.200 40.736 40.800 0.227 0.000 0.927 144 D HN -0.113 nan 8.370 nan 0.000 0.519 145 N N -0.161 118.655 118.700 0.194 0.000 2.398 145 N HA 0.088 4.828 4.740 0.000 0.000 0.188 145 N C 0.088 175.683 175.510 0.142 0.000 1.122 145 N CA 0.169 53.308 53.050 0.149 0.000 0.866 145 N CB 0.026 38.583 38.487 0.116 0.000 0.970 145 N HN 0.458 nan 8.380 nan 0.000 0.462 146 M N -1.404 118.296 119.600 0.166 0.000 2.602 146 M HA 0.497 4.977 4.480 0.000 0.000 0.312 146 M C 0.086 176.472 176.300 0.143 0.000 1.181 146 M CA -0.902 54.478 55.300 0.134 0.000 0.910 146 M CB 1.747 34.420 32.600 0.122 0.000 1.723 146 M HN -0.132 nan 8.290 nan 0.000 0.459 147 T N -0.913 113.708 114.554 0.111 0.000 2.849 147 T HA 0.276 4.626 4.350 0.000 0.000 0.284 147 T C 1.110 175.856 174.700 0.077 0.000 1.004 147 T CA -0.833 61.332 62.100 0.108 0.000 1.021 147 T CB 0.819 69.740 68.868 0.089 0.000 1.013 147 T HN 0.773 nan 8.240 nan 0.000 0.527 148 M N 0.331 119.965 119.600 0.057 0.000 2.267 148 M HA -0.045 4.435 4.480 0.000 0.000 0.263 148 M C 2.178 178.455 176.300 -0.038 0.000 1.063 148 M CA 1.568 56.862 55.300 -0.011 0.000 1.090 148 M CB -1.278 31.241 32.600 -0.135 0.000 1.392 148 M HN 0.857 nan 8.290 nan 0.000 0.422 149 K N 0.543 120.929 120.400 -0.023 0.000 2.057 149 K HA -0.178 4.142 4.320 0.000 0.000 0.207 149 K C 1.705 178.292 176.600 -0.023 0.000 1.049 149 K CA 1.468 57.742 56.287 -0.022 0.000 0.931 149 K CB 0.052 32.570 32.500 0.031 0.000 0.714 149 K HN 0.387 nan 8.250 nan 0.000 0.440 150 E N 0.478 120.678 120.200 0.001 0.000 2.110 150 E HA -0.206 4.144 4.350 0.000 0.000 0.193 150 E C 1.985 178.575 176.600 -0.016 0.000 0.988 150 E CA 0.979 57.377 56.400 -0.003 0.000 0.804 150 E CB -0.068 29.646 29.700 0.024 0.000 0.745 150 E HN 0.190 nan 8.360 nan 0.000 0.458 151 L N 0.950 122.166 121.223 -0.011 0.000 2.056 151 L HA -0.122 4.218 4.340 0.000 0.000 0.207 151 L C 1.991 178.844 176.870 -0.029 0.000 1.078 151 L CA 1.423 56.248 54.840 -0.026 0.000 0.749 151 L CB -0.240 41.796 42.059 -0.038 0.000 0.901 151 L HN 0.105 nan 8.230 nan 0.000 0.433 152 L N -0.749 120.448 121.223 -0.043 0.000 2.083 152 L HA -0.199 4.141 4.340 0.000 0.000 0.209 152 L C 2.187 178.989 176.870 -0.113 0.000 1.083 152 L CA 1.227 56.014 54.840 -0.089 0.000 0.752 152 L CB -0.896 41.070 42.059 -0.155 0.000 0.899 152 L HN 0.273 nan 8.230 nan 0.000 0.433 153 D N 0.310 120.649 120.400 -0.101 0.000 2.144 153 D HA -0.159 4.481 4.640 0.000 0.000 0.199 153 D C 2.204 178.414 176.300 -0.150 0.000 0.984 153 D CA 1.200 55.124 54.000 -0.127 0.000 0.834 153 D CB 0.039 40.778 40.800 -0.101 0.000 0.955 153 D HN 0.282 nan 8.370 nan 0.000 0.465 154 K N -0.150 120.192 120.400 -0.096 0.000 2.062 154 K HA 0.070 4.390 4.320 0.000 0.000 0.205 154 K C 2.176 178.759 176.600 -0.028 0.000 1.051 154 K CA 0.467 56.709 56.287 -0.074 0.000 0.941 154 K CB 0.129 32.617 32.500 -0.019 0.000 0.719 154 K HN 0.116 nan 8.250 nan 0.000 0.440 155 L N 0.204 121.429 121.223 0.004 0.000 2.307 155 L HA 0.018 4.358 4.340 0.000 0.000 0.211 155 L C 0.531 177.491 176.870 0.149 0.000 1.099 155 L CA -0.015 54.884 54.840 0.097 0.000 0.816 155 L CB 0.314 42.425 42.059 0.087 0.000 0.952 155 L HN 0.124 nan 8.230 nan 0.000 0.455 156 C N -0.261 119.037 119.300 -0.004 0.000 2.246 156 C HA 0.135 4.595 4.460 0.000 0.000 0.329 156 C C 0.740 175.717 174.990 -0.021 0.000 1.221 156 C CA -0.924 58.069 59.018 -0.041 0.000 1.697 156 C CB -0.721 26.884 27.740 -0.226 0.000 2.312 156 C HN 0.466 nan 8.230 nan 0.000 0.509 157 W N 1.953 123.191 121.300 -0.102 0.000 3.256 157 W HA 0.147 4.807 4.660 0.000 0.000 0.269 157 W C 1.375 177.858 176.519 -0.060 0.000 1.310 157 W CA 0.043 57.348 57.345 -0.067 0.000 1.673 157 W CB -0.151 29.281 29.460 -0.047 0.000 1.115 157 W HN 0.674 nan 8.180 nan 0.000 0.686 158 T N -3.777 110.828 114.554 0.085 0.000 2.887 158 T HA 0.295 4.645 4.350 0.000 0.000 0.288 158 T C 0.835 175.513 174.700 -0.036 0.000 1.021 158 T CA -0.636 61.488 62.100 0.039 0.000 1.000 158 T CB 2.624 71.539 68.868 0.078 0.000 1.034 158 T HN -0.216 nan 8.240 nan 0.000 0.467 159 E N 1.389 121.576 120.200 -0.022 0.000 2.153 159 E HA -0.122 4.228 4.350 0.000 0.000 0.194 159 E C 2.377 178.955 176.600 -0.036 0.000 0.988 159 E CA 1.679 58.054 56.400 -0.041 0.000 0.811 159 E CB -0.355 29.332 29.700 -0.021 0.000 0.746 159 E HN 0.863 nan 8.360 nan 0.000 0.466 160 S N 0.792 116.508 115.700 0.025 0.000 2.382 160 S HA -0.077 4.393 4.470 0.000 0.000 0.228 160 S C 2.242 176.835 174.600 -0.012 0.000 1.027 160 S CA 1.160 59.420 58.200 0.100 0.000 0.991 160 S CB -0.214 63.122 63.200 0.228 0.000 0.823 160 S HN 0.248 nan 8.310 nan 0.000 0.469 161 A N 2.213 124.881 122.820 -0.253 0.000 1.898 161 A HA 0.005 4.325 4.320 0.000 0.000 0.216 161 A C 2.242 179.451 177.584 -0.624 0.000 1.181 161 A CA 1.583 53.140 52.037 -0.800 0.000 0.620 161 A CB -0.660 17.875 19.000 -0.773 0.000 0.819 161 A HN 0.589 nan 8.150 nan 0.000 0.442 162 K N -0.812 119.351 120.400 -0.396 0.000 2.097 162 K HA -0.156 4.164 4.320 0.000 0.000 0.205 162 K C 2.126 178.567 176.600 -0.265 0.000 1.050 162 K CA 1.293 57.364 56.287 -0.361 0.000 0.938 162 K CB -0.129 32.233 32.500 -0.231 0.000 0.718 162 K HN 0.423 nan 8.250 nan 0.000 0.442 163 Q N 0.562 120.271 119.800 -0.153 0.000 2.079 163 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 163 Q C 2.164 178.154 176.000 -0.016 0.000 0.974 163 Q CA 0.913 56.687 55.803 -0.048 0.000 0.840 163 Q CB -0.202 28.551 28.738 0.024 0.000 0.898 163 Q HN 0.266 nan 8.270 nan 0.000 0.430 164 L N 0.694 121.892 121.223 -0.042 0.000 2.056 164 L HA -0.046 4.294 4.340 0.000 0.000 0.207 164 L C 2.160 179.027 176.870 -0.006 0.000 1.078 164 L CA 1.924 56.798 54.840 0.057 0.000 0.749 164 L CB -0.816 41.313 42.059 0.117 0.000 0.901 164 L HN 0.109 nan 8.230 nan 0.000 0.433 165 A N -1.660 120.934 122.820 -0.376 0.000 1.933 165 A HA -0.204 4.116 4.320 0.000 0.000 0.218 165 A C 2.255 179.783 177.584 -0.094 0.000 1.175 165 A CA 2.257 53.990 52.037 -0.507 0.000 0.628 165 A CB -1.162 17.037 19.000 -1.336 0.000 0.814 165 A HN 0.499 nan 8.150 nan 0.000 0.444 166 T N 0.643 115.126 114.554 -0.118 0.000 2.708 166 T HA -0.114 4.236 4.350 0.000 0.000 0.266 166 T C 1.821 176.545 174.700 0.039 0.000 1.037 166 T CA 1.511 63.581 62.100 -0.049 0.000 1.146 166 T CB -0.438 68.401 68.868 -0.048 0.000 0.865 166 T HN 0.389 nan 8.240 nan 0.000 0.435 167 L N -0.030 121.258 121.223 0.109 0.000 2.012 167 L HA -0.099 4.241 4.340 0.000 0.000 0.210 167 L C 2.308 179.305 176.870 0.212 0.000 1.073 167 L CA 1.566 56.507 54.840 0.169 0.000 0.748 167 L CB -0.689 41.508 42.059 0.230 0.000 0.891 167 L HN 0.210 nan 8.230 nan 0.000 0.431 168 F N 0.464 120.504 119.950 0.149 0.000 2.091 168 F HA -0.244 4.283 4.527 0.000 0.000 0.299 168 F C 2.275 178.194 175.800 0.197 0.000 1.103 168 F CA 1.804 59.955 58.000 0.251 0.000 1.228 168 F CB -0.329 38.962 39.000 0.485 0.000 0.984 168 F HN -0.255 nan 8.300 nan 0.000 0.477 169 V N 0.874 120.822 119.914 0.056 0.000 2.307 169 V HA -0.329 3.792 4.120 0.000 0.000 0.245 169 V C 1.975 177.972 176.094 -0.161 0.000 1.045 169 V CA 2.434 64.565 62.300 -0.282 0.000 1.024 169 V CB -0.982 30.537 31.823 -0.507 0.000 0.651 169 V HN 0.408 nan 8.190 nan 0.000 0.449 170 N N 0.071 118.714 118.700 -0.095 0.000 2.104 170 N HA -0.202 4.538 4.740 0.000 0.000 0.190 170 N C 1.745 177.215 175.510 -0.067 0.000 1.024 170 N CA 1.265 54.267 53.050 -0.080 0.000 0.853 170 N CB -0.190 38.287 38.487 -0.016 0.000 1.008 170 N HN 0.331 nan 8.380 nan 0.000 0.424 171 L N 0.748 121.953 121.223 -0.031 0.000 2.109 171 L HA -0.010 4.330 4.340 0.000 0.000 0.207 171 L C 1.978 178.857 176.870 0.016 0.000 1.086 171 L CA 1.446 56.273 54.840 -0.023 0.000 0.760 171 L CB -0.532 41.487 42.059 -0.066 0.000 0.910 171 L HN 0.210 nan 8.230 nan 0.000 0.437 172 C N -1.350 117.928 119.300 -0.038 0.000 2.440 172 C HA -0.005 4.455 4.460 0.000 0.000 0.278 172 C C 2.184 177.282 174.990 0.179 0.000 1.295 172 C CA 0.933 59.988 59.018 0.062 0.000 1.738 172 C CB -0.565 27.147 27.740 -0.047 0.000 1.987 172 C HN 0.577 nan 8.230 nan 0.000 0.492 173 V N -2.199 117.746 119.914 0.052 0.000 3.276 173 V HA 0.309 4.429 4.120 0.000 0.000 0.319 173 V C 0.732 176.727 176.094 -0.165 0.000 1.476 173 V CA 0.763 63.061 62.300 -0.003 0.000 1.097 173 V CB -1.310 30.621 31.823 0.180 0.000 0.988 173 V HN 0.506 nan 8.190 nan 0.000 0.473 174 T N -1.578 112.795 114.554 -0.302 0.000 3.852 174 T HA -0.074 4.276 4.350 0.000 0.000 0.361 174 T C 0.117 174.668 174.700 -0.248 0.000 0.759 174 T CA 1.421 63.305 62.100 -0.359 0.000 1.899 174 T CB -2.572 65.929 68.868 -0.611 0.000 1.822 174 T HN 2.490 nan 8.240 nan 0.000 0.778 175 A N -0.373 122.293 122.820 -0.256 0.000 2.594 175 A HA 0.740 5.060 4.320 0.000 0.000 0.291 175 A C -0.451 176.935 177.584 -0.330 0.000 1.105 175 A CA -1.051 50.761 52.037 -0.374 0.000 0.694 175 A CB 1.234 19.792 19.000 -0.736 0.000 1.291 175 A HN 0.344 nan 8.150 nan 0.000 0.410 176 E N 0.460 120.416 120.200 -0.406 0.000 2.349 176 E HA 0.254 4.604 4.350 0.000 0.000 0.262 176 E C 1.240 177.549 176.600 -0.485 0.000 1.088 176 E CA 0.502 56.635 56.400 -0.445 0.000 0.899 176 E CB 0.932 30.183 29.700 -0.748 0.000 1.044 176 E HN 0.806 nan 8.360 nan 0.000 0.420 177 T N -1.370 112.972 114.554 -0.353 0.000 2.833 177 T HA -0.203 4.147 4.350 0.000 0.000 0.269 177 T C 1.418 176.001 174.700 -0.195 0.000 1.054 177 T CA 1.651 63.598 62.100 -0.254 0.000 1.135 177 T CB -0.384 68.389 68.868 -0.158 0.000 0.869 177 T HN 0.622 nan 8.240 nan 0.000 0.466 178 H N 0.472 119.495 119.070 -0.079 0.000 2.555 178 H HA 0.271 4.827 4.556 0.000 0.000 0.269 178 H C 1.430 176.737 175.328 -0.036 0.000 0.988 178 H CA 0.713 56.732 56.048 -0.048 0.000 1.178 178 H CB -0.173 29.560 29.762 -0.049 0.000 1.373 178 H HN 0.507 nan 8.280 nan 0.000 0.588 179 E N 1.325 121.331 120.200 -0.323 0.000 2.250 179 E HA 0.044 4.394 4.350 0.000 0.000 0.192 179 E C 0.755 177.324 176.600 -0.051 0.000 0.986 179 E CA 0.413 56.712 56.400 -0.168 0.000 0.849 179 E CB 0.835 30.286 29.700 -0.414 0.000 0.797 179 E HN 0.357 nan 8.360 nan 0.000 0.482 180 V N -0.896 118.984 119.914 -0.057 0.000 2.581 180 V HA 0.412 4.532 4.120 0.000 0.000 0.303 180 V C 0.009 176.261 176.094 0.263 0.000 1.041 180 V CA -1.166 61.218 62.300 0.140 0.000 0.907 180 V CB 1.830 33.789 31.823 0.227 0.000 0.994 180 V HN -0.027 nan 8.190 nan 0.000 0.442 181 S N 3.516 119.446 115.700 0.384 0.000 2.549 181 S HA 0.402 4.872 4.470 0.000 0.000 0.286 181 S C 1.455 176.326 174.600 0.451 0.000 1.314 181 S CA 0.224 58.663 58.200 0.398 0.000 1.062 181 S CB 0.914 64.388 63.200 0.456 0.000 0.865 181 S HN 1.760 nan 8.310 nan 0.000 0.498 182 A N 4.869 127.879 122.820 0.317 0.000 1.898 182 A HA -0.015 4.305 4.320 0.000 0.000 0.216 182 A C 2.020 179.795 177.584 0.318 0.000 1.181 182 A CA 1.526 53.725 52.037 0.269 0.000 0.620 182 A CB -0.884 18.191 19.000 0.125 0.000 0.819 182 A HN 0.949 nan 8.150 nan 0.000 0.442 183 L N -1.380 120.072 121.223 0.383 0.000 2.012 183 L HA -0.168 4.172 4.340 0.000 0.000 0.210 183 L C 2.221 179.337 176.870 0.410 0.000 1.073 183 L CA 2.558 57.654 54.840 0.426 0.000 0.748 183 L CB -0.790 41.521 42.059 0.420 0.000 0.891 183 L HN 0.666 nan 8.230 nan 0.000 0.431 184 W N -0.671 120.808 121.300 0.298 0.000 2.358 184 W HA -0.272 4.388 4.660 0.000 0.000 0.303 184 W C 2.318 179.117 176.519 0.467 0.000 1.208 184 W CA 1.818 59.360 57.345 0.328 0.000 1.274 184 W CB -0.643 28.989 29.460 0.287 0.000 1.138 184 W HN 0.283 nan 8.180 nan 0.000 0.515 185 F N 0.760 120.778 119.950 0.114 0.000 2.146 185 F HA -0.142 4.385 4.527 0.000 0.000 0.298 185 F C 2.085 177.823 175.800 -0.104 0.000 1.096 185 F CA 2.057 59.930 58.000 -0.211 0.000 1.275 185 F CB -0.672 38.361 39.000 0.055 0.000 1.008 185 F HN -0.174 nan 8.300 nan 0.000 0.480 186 L N -1.305 119.941 121.223 0.037 0.000 2.046 186 L HA -0.221 4.119 4.340 0.000 0.000 0.208 186 L C 2.312 179.109 176.870 -0.123 0.000 1.077 186 L CA 1.675 56.475 54.840 -0.067 0.000 0.747 186 L CB -1.063 40.986 42.059 -0.016 0.000 0.896 186 L HN 0.435 nan 8.230 nan 0.000 0.432 187 W N 0.184 121.365 121.300 -0.199 0.000 2.335 187 W HA -0.325 4.335 4.660 0.000 0.000 0.311 187 W C 2.652 178.961 176.519 -0.351 0.000 1.213 187 W CA 1.689 58.897 57.345 -0.229 0.000 1.274 187 W CB -0.673 28.687 29.460 -0.167 0.000 1.148 187 W HN 0.110 nan 8.180 nan 0.000 0.498 188 Y N 0.538 120.383 120.300 -0.759 0.000 2.128 188 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 188 Y C 2.377 177.726 175.900 -0.918 0.000 1.154 188 Y CA 2.971 60.422 58.100 -1.082 0.000 1.149 188 Y CB -0.800 36.990 38.460 -1.116 0.000 0.976 188 Y HN -0.141 nan 8.280 nan 0.000 0.505 189 V N 1.021 120.518 119.914 -0.696 0.000 2.358 189 V HA -0.278 3.842 4.120 0.000 0.000 0.246 189 V C 2.498 178.272 176.094 -0.534 0.000 1.047 189 V CA 2.218 64.198 62.300 -0.534 0.000 1.035 189 V CB -0.662 30.952 31.823 -0.348 0.000 0.658 189 V HN 0.335 nan 8.190 nan 0.000 0.452 190 K N 1.179 121.275 120.400 -0.506 0.000 2.097 190 K HA -0.240 4.080 4.320 0.000 0.000 0.206 190 K C 2.103 178.362 176.600 -0.568 0.000 1.049 190 K CA 2.113 58.139 56.287 -0.434 0.000 0.933 190 K CB -0.115 32.196 32.500 -0.314 0.000 0.717 190 K HN 0.696 nan 8.250 nan 0.000 0.442 191 Q N -0.694 118.615 119.800 -0.819 0.000 2.482 191 Q HA 0.008 4.348 4.340 0.000 0.000 0.209 191 Q C 1.286 176.773 176.000 -0.855 0.000 0.961 191 Q CA 0.872 56.191 55.803 -0.808 0.000 0.945 191 Q CB -0.453 27.643 28.738 -1.069 0.000 1.012 191 Q HN 0.148 nan 8.270 nan 0.000 0.515 192 C N 0.085 118.744 119.300 -1.068 0.000 2.754 192 C HA 0.639 5.099 4.460 0.000 0.000 0.276 192 C C 1.532 175.791 174.990 -1.218 0.000 1.264 192 C CA 0.104 58.130 59.018 -1.653 0.000 1.700 192 C CB -0.816 25.972 27.740 -1.586 0.000 1.885 192 C HN 0.825 nan 8.230 nan 0.000 0.607 193 G N 0.165 108.562 108.800 -0.672 0.000 2.176 193 G HA2 0.279 4.239 3.960 0.000 0.000 0.232 193 G HA3 0.279 4.239 3.960 0.000 0.000 0.232 193 G C 0.473 175.207 174.900 -0.275 0.000 0.986 193 G CA 0.027 44.897 45.100 -0.383 0.000 0.643 193 G HN 1.662 nan 8.290 nan 0.000 0.522 194 G N -2.089 106.531 108.800 -0.300 0.000 2.592 194 G HA2 0.335 4.295 3.960 0.000 0.000 0.684 194 G HA3 0.335 4.295 3.960 0.000 0.000 0.684 194 G C 1.007 175.866 174.900 -0.068 0.000 1.291 194 G CA 0.978 45.976 45.100 -0.170 0.000 0.891 194 G HN 1.835 nan 8.290 nan 0.000 0.544 195 T N -3.002 111.569 114.554 0.028 0.000 2.708 195 T HA -0.108 4.242 4.350 0.000 0.000 0.266 195 T C 2.337 177.099 174.700 0.104 0.000 1.037 195 T CA 2.933 65.134 62.100 0.167 0.000 1.146 195 T CB -0.786 68.192 68.868 0.183 0.000 0.865 195 T HN 0.931 nan 8.240 nan 0.000 0.435 196 T N 1.216 115.798 114.554 0.048 0.000 2.746 196 T HA -0.009 4.341 4.350 0.000 0.000 0.267 196 T C 2.138 176.811 174.700 -0.045 0.000 1.039 196 T CA 1.460 63.548 62.100 -0.020 0.000 1.142 196 T CB -0.297 68.581 68.868 0.017 0.000 0.866 196 T HN 0.317 nan 8.240 nan 0.000 0.444 197 R N 0.917 121.402 120.500 -0.025 0.000 2.092 197 R HA 0.181 4.521 4.340 0.000 0.000 0.231 197 R C 2.182 178.514 176.300 0.053 0.000 1.119 197 R CA 1.061 57.163 56.100 0.004 0.000 0.970 197 R CB -0.770 29.510 30.300 -0.033 0.000 0.864 197 R HN 0.438 nan 8.270 nan 0.000 0.440 198 I N 0.498 121.073 120.570 0.009 0.000 2.439 198 I HA -0.144 4.026 4.170 0.000 0.000 0.251 198 I C 1.676 177.858 176.117 0.108 0.000 1.139 198 I CA 1.193 62.535 61.300 0.070 0.000 1.438 198 I CB 0.087 38.084 38.000 -0.004 0.000 1.085 198 I HN 0.353 nan 8.210 nan 0.000 0.427 199 I N -2.721 117.889 120.570 0.066 0.000 3.603 199 I HA 0.144 4.314 4.170 0.000 0.000 0.297 199 I C 0.727 176.797 176.117 -0.077 0.000 1.269 199 I CA -0.075 61.224 61.300 -0.002 0.000 1.361 199 I CB -0.022 37.949 38.000 -0.048 0.000 1.063 199 I HN -0.083 nan 8.210 nan 0.000 0.448 200 S N 1.319 116.975 115.700 -0.073 0.000 2.584 200 S HA 0.290 4.760 4.470 0.000 0.000 0.273 200 S C 0.883 175.449 174.600 -0.057 0.000 1.311 200 S CA -0.321 57.828 58.200 -0.086 0.000 1.034 200 S CB 1.821 64.972 63.200 -0.083 0.000 0.939 200 S HN 0.289 nan 8.310 nan 0.000 0.513 201 T N 2.055 116.571 114.554 -0.064 0.000 2.896 201 T HA 0.037 4.387 4.350 0.000 0.000 0.238 201 T C 0.576 175.233 174.700 -0.072 0.000 1.045 201 T CA 0.603 62.654 62.100 -0.082 0.000 1.248 201 T CB -0.353 68.463 68.868 -0.086 0.000 0.955 201 T HN 0.605 nan 8.240 nan 0.000 0.416 202 T N 3.538 118.056 114.554 -0.060 0.000 2.871 202 T HA 0.112 4.462 4.350 0.000 0.000 0.296 202 T C 0.723 175.398 174.700 -0.041 0.000 0.998 202 T CA 0.370 62.442 62.100 -0.047 0.000 1.162 202 T CB -0.092 68.754 68.868 -0.037 0.000 0.947 202 T HN 0.507 nan 8.240 nan 0.000 0.536 203 N N 0.648 119.326 118.700 -0.036 0.000 2.800 203 N HA -0.145 4.595 4.740 0.000 0.000 0.250 203 N C 0.157 175.659 175.510 -0.013 0.000 1.078 203 N CA 1.489 54.525 53.050 -0.023 0.000 0.804 203 N CB -1.076 37.402 38.487 -0.015 0.000 1.135 203 N HN 0.948 nan 8.380 nan 0.000 0.565 204 G N -3.108 105.678 108.800 -0.024 0.000 3.086 204 G HA2 0.570 4.530 3.960 0.000 0.000 0.282 204 G HA3 0.570 4.530 3.960 0.000 0.000 0.282 204 G C 0.981 175.867 174.900 -0.023 0.000 1.343 204 G CA -0.009 45.099 45.100 0.012 0.000 0.895 204 G HN 0.280 nan 8.290 nan 0.000 0.557 205 G N -0.924 107.901 108.800 0.042 0.000 2.470 205 G HA2 -0.033 3.927 3.960 0.000 0.000 0.220 205 G HA3 -0.033 3.927 3.960 0.000 0.000 0.220 205 G C 1.185 176.026 174.900 -0.099 0.000 1.121 205 G CA 0.960 45.995 45.100 -0.109 0.000 0.766 205 G HN 0.408 nan 8.290 nan 0.000 0.553 206 Q N -0.401 119.340 119.800 -0.098 0.000 2.204 206 Q HA 0.268 4.608 4.340 0.000 0.000 0.209 206 Q C 1.677 177.576 176.000 -0.169 0.000 0.861 206 Q CA -0.104 55.566 55.803 -0.221 0.000 0.971 206 Q CB 0.678 29.190 28.738 -0.377 0.000 1.095 206 Q HN 0.634 nan 8.270 nan 0.000 0.486 207 E N 0.430 120.557 120.200 -0.121 0.000 2.106 207 E HA -0.075 4.275 4.350 0.000 0.000 0.192 207 E C -0.042 176.483 176.600 -0.126 0.000 0.984 207 E CA 0.747 57.079 56.400 -0.113 0.000 0.806 207 E CB 0.433 30.069 29.700 -0.107 0.000 0.750 207 E HN 0.159 nan 8.360 nan 0.000 0.458 208 R N -0.832 119.576 120.500 -0.153 0.000 2.836 208 R HA 0.467 4.807 4.340 0.000 0.000 0.269 208 R C -1.054 175.036 176.300 -0.351 0.000 1.010 208 R CA -0.743 55.184 56.100 -0.289 0.000 0.930 208 R CB 2.010 32.117 30.300 -0.322 0.000 1.218 208 R HN -0.177 nan 8.270 nan 0.000 0.473 209 K N 0.576 120.599 120.400 -0.629 0.000 2.444 209 K HA 0.435 4.755 4.320 0.000 0.000 0.252 209 K C -1.140 175.141 176.600 -0.531 0.000 0.993 209 K CA -0.713 55.221 56.287 -0.589 0.000 0.847 209 K CB 1.572 33.786 32.500 -0.477 0.000 1.340 209 K HN 0.237 nan 8.250 nan 0.000 0.446 210 F N 1.091 120.990 119.950 -0.086 0.000 2.427 210 F HA 0.142 4.669 4.527 0.000 0.000 0.352 210 F C 0.480 176.353 175.800 0.121 0.000 1.100 210 F CA -0.904 57.095 58.000 -0.002 0.000 1.191 210 F CB 0.929 39.899 39.000 -0.050 0.000 1.128 210 F HN 0.012 nan 8.300 nan 0.000 0.533 211 V N 3.755 123.884 119.914 0.358 0.000 2.493 211 V HA 0.212 4.332 4.120 0.000 0.000 0.292 211 V C 0.935 176.936 176.094 -0.154 0.000 1.016 211 V CA 1.190 63.613 62.300 0.206 0.000 1.097 211 V CB 0.063 31.980 31.823 0.157 0.000 0.947 211 V HN 1.110 nan 8.190 nan 0.000 0.479 212 G N 3.315 111.626 108.800 -0.815 0.000 2.175 212 G HA2 0.155 4.115 3.960 0.000 0.000 0.244 212 G HA3 0.155 4.115 3.960 0.000 0.000 0.244 212 G C 0.756 175.123 174.900 -0.888 0.000 0.982 212 G CA -0.100 44.187 45.100 -1.355 0.000 0.641 212 G HN 2.415 nan 8.290 nan 0.000 0.527 213 G N -1.487 107.088 108.800 -0.374 0.000 2.697 213 G HA2 0.374 4.334 3.960 0.000 0.000 0.686 213 G HA3 0.374 4.334 3.960 0.000 0.000 0.686 213 G C 0.801 175.710 174.900 0.015 0.000 1.179 213 G CA 0.826 45.903 45.100 -0.039 0.000 0.765 213 G HN 1.867 nan 8.290 nan 0.000 0.649 214 S N -0.020 115.742 115.700 0.104 0.000 2.481 214 S HA 0.135 4.605 4.470 0.000 0.000 0.231 214 S C 2.488 177.073 174.600 -0.025 0.000 0.996 214 S CA 1.624 59.877 58.200 0.089 0.000 0.942 214 S CB 0.036 63.347 63.200 0.185 0.000 0.768 214 S HN 2.145 nan 8.310 nan 0.000 0.520 215 G N 1.363 110.161 108.800 -0.003 0.000 2.470 215 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 215 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 215 G C 1.431 176.302 174.900 -0.049 0.000 1.121 215 G CA 0.529 45.632 45.100 0.006 0.000 0.766 215 G HN 0.630 nan 8.290 nan 0.000 0.553 216 Q N -0.175 119.562 119.800 -0.106 0.000 2.234 216 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 216 Q C 2.718 178.621 176.000 -0.160 0.000 0.980 216 Q CA 0.997 56.718 55.803 -0.137 0.000 0.869 216 Q CB -0.190 28.440 28.738 -0.180 0.000 0.912 216 Q HN 0.433 nan 8.270 nan 0.000 0.436 217 V N 0.272 120.062 119.914 -0.207 0.000 2.255 217 V HA -0.282 3.838 4.120 0.000 0.000 0.247 217 V C 2.133 178.161 176.094 -0.110 0.000 1.051 217 V CA 2.139 64.318 62.300 -0.201 0.000 1.018 217 V CB -0.547 31.139 31.823 -0.229 0.000 0.641 217 V HN 0.296 nan 8.190 nan 0.000 0.445 218 S N -0.806 114.854 115.700 -0.067 0.000 2.387 218 S HA -0.170 4.300 4.470 0.000 0.000 0.226 218 S C 1.908 176.485 174.600 -0.037 0.000 1.026 218 S CA 1.317 59.496 58.200 -0.035 0.000 0.972 218 S CB -0.222 62.978 63.200 0.001 0.000 0.814 218 S HN 0.681 nan 8.310 nan 0.000 0.477 219 E N 0.995 121.172 120.200 -0.039 0.000 2.072 219 E HA -0.055 4.295 4.350 0.000 0.000 0.191 219 E C 2.346 178.915 176.600 -0.051 0.000 0.985 219 E CA 0.752 57.131 56.400 -0.035 0.000 0.801 219 E CB -0.050 29.630 29.700 -0.034 0.000 0.750 219 E HN 0.345 nan 8.360 nan 0.000 0.452 220 R N 0.255 120.713 120.500 -0.069 0.000 2.115 220 R HA -0.032 4.308 4.340 0.000 0.000 0.226 220 R C 2.321 178.581 176.300 -0.066 0.000 1.100 220 R CA 0.827 56.885 56.100 -0.070 0.000 0.980 220 R CB -0.158 30.091 30.300 -0.086 0.000 0.875 220 R HN 0.205 nan 8.270 nan 0.000 0.445 221 I N 0.629 121.159 120.570 -0.068 0.000 2.252 221 I HA -0.273 3.897 4.170 0.000 0.000 0.245 221 I C 2.651 178.723 176.117 -0.075 0.000 1.102 221 I CA 1.060 62.319 61.300 -0.068 0.000 1.385 221 I CB -0.168 37.797 38.000 -0.059 0.000 1.064 221 I HN 0.186 nan 8.210 nan 0.000 0.414 222 M N 0.840 120.403 119.600 -0.062 0.000 2.144 222 M HA -0.283 4.197 4.480 0.000 0.000 0.260 222 M C 1.615 177.876 176.300 -0.065 0.000 1.067 222 M CA 2.004 57.267 55.300 -0.061 0.000 1.095 222 M CB -0.209 32.366 32.600 -0.041 0.000 1.365 222 M HN 0.160 nan 8.290 nan 0.000 0.406 223 D N 0.478 120.844 120.400 -0.057 0.000 2.117 223 D HA -0.131 4.509 4.640 0.000 0.000 0.197 223 D C 2.022 178.285 176.300 -0.062 0.000 0.987 223 D CA 1.382 55.351 54.000 -0.051 0.000 0.829 223 D CB -0.411 40.363 40.800 -0.043 0.000 0.961 223 D HN 0.431 nan 8.370 nan 0.000 0.460 224 L N 0.035 121.212 121.223 -0.077 0.000 2.141 224 L HA -0.085 4.255 4.340 0.000 0.000 0.209 224 L C 2.287 179.048 176.870 -0.182 0.000 1.094 224 L CA 0.622 55.405 54.840 -0.095 0.000 0.763 224 L CB -0.173 41.835 42.059 -0.086 0.000 0.908 224 L HN 0.024 nan 8.230 nan 0.000 0.437 225 L N -1.177 119.922 121.223 -0.207 0.000 2.509 225 L HA 0.169 4.509 4.340 0.000 0.000 0.222 225 L C 1.623 178.395 176.870 -0.163 0.000 1.123 225 L CA 0.336 55.000 54.840 -0.293 0.000 0.856 225 L CB -0.569 41.349 42.059 -0.234 0.000 0.985 225 L HN 0.417 nan 8.230 nan 0.000 0.456 226 G N 2.015 110.756 108.800 -0.098 0.000 2.611 226 G HA2 -0.449 3.511 3.960 0.000 0.000 0.301 226 G HA3 -0.449 3.511 3.960 0.000 0.000 0.301 226 G C 0.427 175.303 174.900 -0.039 0.000 1.233 226 G CA 0.550 45.619 45.100 -0.053 0.000 0.993 226 G HN 0.530 nan 8.290 nan 0.000 0.553 227 D N 0.716 121.104 120.400 -0.019 0.000 2.352 227 D HA 0.080 4.720 4.640 0.000 0.000 0.232 227 D C 2.006 178.306 176.300 -0.001 0.000 1.055 227 D CA 0.665 54.663 54.000 -0.004 0.000 0.891 227 D CB -0.256 40.550 40.800 0.011 0.000 0.897 227 D HN 0.620 nan 8.370 nan 0.000 0.529 228 R N -0.157 120.332 120.500 -0.019 0.000 2.189 228 R HA 0.084 4.424 4.340 0.000 0.000 0.218 228 R C 0.201 176.479 176.300 -0.037 0.000 1.074 228 R CA 0.331 56.421 56.100 -0.017 0.000 0.991 228 R CB 0.223 30.502 30.300 -0.035 0.000 0.883 228 R HN 0.108 nan 8.270 nan 0.000 0.457 229 V N 2.958 122.845 119.914 -0.046 0.000 2.406 229 V HA 0.112 4.232 4.120 0.000 0.000 0.272 229 V C -0.093 175.975 176.094 -0.044 0.000 1.043 229 V CA -0.395 61.872 62.300 -0.055 0.000 0.915 229 V CB 1.317 33.109 31.823 -0.052 0.000 0.988 229 V HN 0.035 nan 8.190 nan 0.000 0.466 230 K N 6.504 126.865 120.400 -0.067 0.000 2.334 230 K HA 0.528 4.848 4.320 0.000 0.000 0.265 230 K C -0.614 175.948 176.600 -0.063 0.000 1.039 230 K CA -0.285 55.972 56.287 -0.050 0.000 0.920 230 K CB 1.695 34.152 32.500 -0.072 0.000 1.160 230 K HN 0.507 nan 8.250 nan 0.000 0.451 231 L N 1.531 122.730 121.223 -0.040 0.000 2.439 231 L HA 0.167 4.507 4.340 0.000 0.000 0.261 231 L C 0.737 177.579 176.870 -0.047 0.000 1.153 231 L CA -0.223 54.589 54.840 -0.046 0.000 0.808 231 L CB 0.194 42.236 42.059 -0.028 0.000 1.126 231 L HN 0.687 nan 8.230 nan 0.000 0.460 232 E N 0.488 120.647 120.200 -0.069 0.000 2.389 232 E HA -0.231 4.119 4.350 0.000 0.000 0.243 232 E C -0.499 176.057 176.600 -0.073 0.000 1.154 232 E CA 0.290 56.647 56.400 -0.072 0.000 0.723 232 E CB -0.839 28.840 29.700 -0.034 0.000 1.261 232 E HN 0.372 nan 8.360 nan 0.000 0.390 233 R N 0.142 120.579 120.500 -0.104 0.000 2.724 233 R HA 0.245 4.585 4.340 0.000 0.000 0.284 233 R C -2.703 173.511 176.300 -0.143 0.000 1.481 233 R CA -1.963 54.081 56.100 -0.094 0.000 1.652 233 R CB 0.595 30.839 30.300 -0.093 0.000 1.175 233 R HN 0.000 nan 8.270 nan 0.000 0.613 234 P HA 0.015 nan 4.420 nan 0.000 0.271 234 P C -0.319 176.932 177.300 -0.081 0.000 1.220 234 P CA -0.160 62.822 63.100 -0.197 0.000 0.768 234 P CB 0.946 32.538 31.700 -0.180 0.000 0.848 235 V N 5.400 125.277 119.914 -0.062 0.000 2.530 235 V HA 0.091 4.211 4.120 0.000 0.000 0.282 235 V C 1.674 177.778 176.094 0.017 0.000 1.048 235 V CA 0.320 62.606 62.300 -0.022 0.000 0.997 235 V CB 0.494 32.296 31.823 -0.036 0.000 0.987 235 V HN 0.532 nan 8.190 nan 0.000 0.477 236 I N 1.816 122.410 120.570 0.040 0.000 4.323 236 I HA 0.452 4.622 4.170 0.000 0.000 0.328 236 I C -0.015 176.189 176.117 0.145 0.000 1.310 236 I CA 0.110 61.463 61.300 0.089 0.000 1.186 236 I CB 0.593 38.624 38.000 0.053 0.000 1.130 236 I HN 0.509 nan 8.210 nan 0.000 0.411 237 Y N 1.742 121.985 120.300 -0.095 0.000 2.424 237 Y HA 0.677 5.227 4.550 0.000 0.000 0.323 237 Y C -1.978 173.842 175.900 -0.133 0.000 1.174 237 Y CA -1.481 56.546 58.100 -0.121 0.000 1.060 237 Y CB 1.547 39.970 38.460 -0.061 0.000 1.314 237 Y HN -0.010 nan 8.280 nan 0.000 0.439 238 I N 5.684 125.822 120.570 -0.721 0.000 2.499 238 I HA 0.323 4.493 4.170 0.000 0.000 0.288 238 I C -1.466 174.254 176.117 -0.661 0.000 1.048 238 I CA -0.701 60.276 61.300 -0.537 0.000 1.062 238 I CB 1.950 39.799 38.000 -0.251 0.000 1.238 238 I HN 0.539 nan 8.210 nan 0.000 0.426 239 D N 5.964 126.062 120.400 -0.503 0.000 2.481 239 D HA 0.271 4.911 4.640 0.000 0.000 0.246 239 D C -0.330 175.904 176.300 -0.110 0.000 1.109 239 D CA -0.267 53.532 54.000 -0.334 0.000 0.845 239 D CB 1.498 42.149 40.800 -0.249 0.000 1.160 239 D HN 0.486 nan 8.370 nan 0.000 0.534 240 Q N 1.868 121.640 119.800 -0.047 0.000 2.189 240 Q HA 0.089 4.429 4.340 0.000 0.000 0.221 240 Q C 1.088 177.087 176.000 -0.002 0.000 0.848 240 Q CA 0.011 55.806 55.803 -0.015 0.000 1.007 240 Q CB 0.695 29.436 28.738 0.006 0.000 1.116 240 Q HN 0.578 nan 8.270 nan 0.000 0.481 241 T N -2.628 111.930 114.554 0.007 0.000 3.088 241 T HA 0.119 4.469 4.350 0.000 0.000 0.259 241 T C 0.903 175.610 174.700 0.013 0.000 1.122 241 T CA 0.229 62.340 62.100 0.019 0.000 1.095 241 T CB 0.311 69.201 68.868 0.037 0.000 0.930 241 T HN 0.068 nan 8.240 nan 0.000 0.508 242 R N 0.020 120.523 120.500 0.005 0.000 2.943 242 R HA 0.487 4.827 4.340 0.000 0.000 0.246 242 R C 1.285 177.576 176.300 -0.014 0.000 1.201 242 R CA -0.792 55.308 56.100 0.001 0.000 1.056 242 R CB 0.929 31.234 30.300 0.007 0.000 1.243 242 R HN 0.074 nan 8.270 nan 0.000 0.498 243 E N 0.568 120.758 120.200 -0.016 0.000 2.058 243 E HA -0.150 4.200 4.350 0.000 0.000 0.194 243 E C -0.266 176.302 176.600 -0.053 0.000 0.997 243 E CA 1.243 57.625 56.400 -0.030 0.000 0.801 243 E CB 0.183 29.869 29.700 -0.024 0.000 0.746 243 E HN 0.266 nan 8.360 nan 0.000 0.450 244 N N -0.012 118.662 118.700 -0.044 0.000 2.417 244 N HA 0.176 4.916 4.740 0.000 0.000 0.300 244 N C -0.962 174.523 175.510 -0.043 0.000 1.102 244 N CA -0.400 52.615 53.050 -0.058 0.000 0.886 244 N CB 2.036 40.501 38.487 -0.037 0.000 1.203 244 N HN -0.164 nan 8.380 nan 0.000 0.496 245 V N 2.006 121.887 119.914 -0.055 0.000 2.637 245 V HA 0.159 4.279 4.120 0.000 0.000 0.296 245 V C 0.492 176.581 176.094 -0.007 0.000 1.046 245 V CA -0.213 62.067 62.300 -0.033 0.000 1.066 245 V CB 0.215 32.020 31.823 -0.030 0.000 0.968 245 V HN 0.366 nan 8.190 nan 0.000 0.483 246 L N 5.320 126.536 121.223 -0.011 0.000 2.296 246 L HA 0.602 4.942 4.340 0.000 0.000 0.286 246 L C -0.680 176.195 176.870 0.009 0.000 1.023 246 L CA -0.575 54.279 54.840 0.023 0.000 0.812 246 L CB 1.839 43.930 42.059 0.053 0.000 1.223 246 L HN 0.367 nan 8.230 nan 0.000 0.421 247 V N 2.743 122.704 119.914 0.079 0.000 2.407 247 V HA 0.355 4.475 4.120 0.000 0.000 0.291 247 V C -0.280 175.920 176.094 0.177 0.000 1.018 247 V CA -0.625 61.724 62.300 0.081 0.000 0.842 247 V CB 1.790 33.654 31.823 0.068 0.000 0.996 247 V HN 0.727 nan 8.190 nan 0.000 0.426 248 E N 2.800 123.104 120.200 0.173 0.000 2.191 248 E HA 0.669 5.019 4.350 0.000 0.000 0.274 248 E C -0.284 176.393 176.600 0.128 0.000 0.948 248 E CA -0.445 56.069 56.400 0.189 0.000 0.802 248 E CB 1.892 31.728 29.700 0.226 0.000 1.137 248 E HN 0.842 nan 8.360 nan 0.000 0.397 249 T N 0.764 115.385 114.554 0.111 0.000 2.948 249 T HA 0.218 4.568 4.350 0.000 0.000 0.285 249 T C 0.845 175.512 174.700 -0.056 0.000 1.019 249 T CA -0.834 61.287 62.100 0.036 0.000 1.013 249 T CB 1.099 70.005 68.868 0.064 0.000 1.117 249 T HN 0.425 nan 8.240 nan 0.000 0.533 250 L N 1.154 122.317 121.223 -0.101 0.000 2.141 250 L HA 0.082 4.422 4.340 0.000 0.000 0.209 250 L C 1.795 178.390 176.870 -0.457 0.000 1.094 250 L CA 1.588 56.309 54.840 -0.198 0.000 0.763 250 L CB -0.788 41.211 42.059 -0.101 0.000 0.908 250 L HN 0.869 nan 8.230 nan 0.000 0.437 251 N N -1.238 117.282 118.700 -0.300 0.000 2.322 251 N HA -0.090 4.650 4.740 0.000 0.000 0.216 251 N C -0.544 174.881 175.510 -0.142 0.000 1.144 251 N CA 0.169 53.063 53.050 -0.259 0.000 0.830 251 N CB -0.761 37.701 38.487 -0.042 0.000 1.034 251 N HN 0.582 nan 8.380 nan 0.000 0.484 252 H N -1.164 117.921 119.070 0.026 0.000 2.944 252 H HA -0.111 4.445 4.556 0.000 0.000 0.313 252 H C -0.961 174.373 175.328 0.010 0.000 1.293 252 H CA 0.753 56.807 56.048 0.011 0.000 1.173 252 H CB -1.961 27.799 29.762 -0.004 0.000 1.420 252 H HN 0.514 nan 8.280 nan 0.000 0.432 253 E N 0.155 120.409 120.200 0.090 0.000 2.277 253 E HA 0.592 4.942 4.350 0.000 0.000 0.266 253 E C -0.427 176.183 176.600 0.016 0.000 0.901 253 E CA -1.352 55.065 56.400 0.029 0.000 0.782 253 E CB 2.084 31.830 29.700 0.077 0.000 1.228 253 E HN 0.091 nan 8.360 nan 0.000 0.424 254 M N 2.326 121.833 119.600 -0.154 0.000 2.321 254 M HA 0.375 4.855 4.480 0.000 0.000 0.315 254 M C -2.069 174.038 176.300 -0.323 0.000 1.052 254 M CA -0.414 54.831 55.300 -0.091 0.000 0.936 254 M CB 0.904 33.482 32.600 -0.036 0.000 1.639 254 M HN 0.407 nan 8.290 nan 0.000 0.433 255 Y N 1.774 122.086 120.300 0.020 0.000 2.409 255 Y HA 0.601 5.151 4.550 0.000 0.000 0.339 255 Y C -0.313 175.592 175.900 0.009 0.000 1.033 255 Y CA -0.649 57.458 58.100 0.012 0.000 1.094 255 Y CB 1.620 40.084 38.460 0.007 0.000 1.210 255 Y HN 0.596 nan 8.280 nan 0.000 0.456 256 E N 1.865 122.133 120.200 0.114 0.000 2.210 256 E HA 0.831 5.181 4.350 0.000 0.000 0.266 256 E C -1.561 175.076 176.600 0.062 0.000 0.883 256 E CA -0.715 55.723 56.400 0.063 0.000 0.761 256 E CB 1.295 31.008 29.700 0.022 0.000 1.156 256 E HN 0.783 nan 8.360 nan 0.000 0.412 257 A N 3.687 126.528 122.820 0.035 0.000 2.593 257 A HA 0.377 4.697 4.320 0.000 0.000 0.290 257 A C -0.064 177.492 177.584 -0.046 0.000 1.126 257 A CA -0.638 51.412 52.037 0.023 0.000 0.695 257 A CB 1.547 20.580 19.000 0.055 0.000 1.290 257 A HN 0.699 nan 8.150 nan 0.000 0.414 258 K N -0.851 119.505 120.400 -0.074 0.000 2.116 258 K HA 0.110 4.430 4.320 0.000 0.000 0.203 258 K C -0.653 175.597 176.600 -0.584 0.000 1.052 258 K CA 1.491 57.596 56.287 -0.302 0.000 0.952 258 K CB -0.065 32.294 32.500 -0.235 0.000 0.729 258 K HN 0.602 nan 8.250 nan 0.000 0.446 259 Y N -1.359 118.965 120.300 0.040 0.000 2.615 259 Y HA 0.402 4.952 4.550 0.000 0.000 0.341 259 Y C -0.667 175.261 175.900 0.048 0.000 1.089 259 Y CA -1.308 56.833 58.100 0.068 0.000 1.049 259 Y CB 1.799 40.299 38.460 0.066 0.000 1.296 259 Y HN -0.426 nan 8.280 nan 0.000 0.470 260 V N 2.837 122.894 119.914 0.238 0.000 2.735 260 V HA 0.489 4.609 4.120 0.000 0.000 0.310 260 V C -0.705 175.437 176.094 0.081 0.000 1.061 260 V CA -0.875 61.489 62.300 0.107 0.000 0.913 260 V CB 2.187 34.038 31.823 0.047 0.000 1.005 260 V HN 0.532 nan 8.190 nan 0.000 0.428 261 I N 2.674 123.260 120.570 0.026 0.000 2.362 261 I HA 0.346 4.516 4.170 0.000 0.000 0.289 261 I C 0.238 176.333 176.117 -0.037 0.000 0.994 261 I CA -0.180 61.111 61.300 -0.015 0.000 1.158 261 I CB 1.917 39.919 38.000 0.003 0.000 1.315 261 I HN 0.604 nan 8.210 nan 0.000 0.451 262 S N 5.318 120.954 115.700 -0.106 0.000 2.416 262 S HA 0.517 4.987 4.470 0.000 0.000 0.287 262 S C 0.444 175.112 174.600 0.114 0.000 1.139 262 S CA -0.441 57.770 58.200 0.019 0.000 1.058 262 S CB 0.599 63.835 63.200 0.059 0.000 0.967 262 S HN 0.717 nan 8.310 nan 0.000 0.495 263 A N 5.851 128.732 122.820 0.102 0.000 2.793 263 A HA 0.458 4.778 4.320 0.000 0.000 0.301 263 A C 0.336 177.995 177.584 0.125 0.000 1.172 263 A CA -0.673 51.431 52.037 0.113 0.000 0.973 263 A CB -0.530 18.512 19.000 0.070 0.000 1.164 263 A HN 0.908 nan 8.150 nan 0.000 0.542 264 I N -4.013 116.650 120.570 0.154 0.000 2.910 264 I HA 0.690 4.860 4.170 0.000 0.000 0.310 264 I C -2.929 173.283 176.117 0.160 0.000 1.043 264 I CA -3.104 58.285 61.300 0.148 0.000 1.053 264 I CB 1.437 39.526 38.000 0.147 0.000 1.242 264 I HN -0.166 nan 8.210 nan 0.000 0.452 265 P HA 0.153 nan 4.420 nan 0.000 0.265 265 P C -2.200 175.156 177.300 0.094 0.000 1.187 265 P CA -0.707 62.463 63.100 0.116 0.000 0.766 265 P CB -0.020 31.734 31.700 0.090 0.000 0.820 266 P HA -0.189 nan 4.420 nan 0.000 0.215 266 P C 1.609 178.897 177.300 -0.021 0.000 1.153 266 P CA 1.779 64.889 63.100 0.017 0.000 0.853 266 P CB -0.249 31.427 31.700 -0.039 0.000 0.788 267 T N -1.326 113.190 114.554 -0.064 0.000 2.962 267 T HA -0.056 4.294 4.350 0.000 0.000 0.270 267 T C 1.532 176.224 174.700 -0.014 0.000 1.088 267 T CA 0.690 62.742 62.100 -0.081 0.000 1.127 267 T CB -0.791 67.993 68.868 -0.140 0.000 0.883 267 T HN -0.037 nan 8.240 nan 0.000 0.493 268 L N 0.371 121.615 121.223 0.035 0.000 2.551 268 L HA 0.130 4.470 4.340 0.000 0.000 0.228 268 L C 2.749 179.692 176.870 0.120 0.000 1.153 268 L CA 0.691 55.578 54.840 0.079 0.000 0.851 268 L CB -0.653 41.477 42.059 0.118 0.000 0.959 268 L HN 0.363 nan 8.230 nan 0.000 0.451 269 G N -0.085 108.799 108.800 0.140 0.000 2.479 269 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 269 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 269 G C 1.587 176.628 174.900 0.235 0.000 1.115 269 G CA 0.283 45.529 45.100 0.244 0.000 0.757 269 G HN 0.280 nan 8.290 nan 0.000 0.560 270 M N 0.099 119.764 119.600 0.108 0.000 2.358 270 M HA 0.001 4.481 4.480 0.000 0.000 0.264 270 M C 2.041 178.350 176.300 0.015 0.000 1.064 270 M CA 0.988 56.319 55.300 0.052 0.000 1.093 270 M CB -0.105 32.487 32.600 -0.012 0.000 1.401 270 M HN 0.126 nan 8.290 nan 0.000 0.440 271 K N 0.445 120.876 120.400 0.053 0.000 2.525 271 K HA 0.159 4.479 4.320 0.000 0.000 0.192 271 K C 0.236 176.871 176.600 0.058 0.000 1.029 271 K CA 0.494 56.818 56.287 0.062 0.000 1.029 271 K CB 0.075 32.648 32.500 0.121 0.000 0.814 271 K HN 0.358 nan 8.250 nan 0.000 0.503 272 I N 1.300 121.861 120.570 -0.016 0.000 2.377 272 I HA 0.130 4.300 4.170 0.000 0.000 0.293 272 I C 0.135 176.059 176.117 -0.323 0.000 0.987 272 I CA -0.764 60.425 61.300 -0.185 0.000 1.185 272 I CB 1.311 39.052 38.000 -0.432 0.000 1.341 272 I HN 0.042 nan 8.210 nan 0.000 0.455 273 H N 6.044 124.992 119.070 -0.203 0.000 2.527 273 H HA 0.344 4.900 4.556 0.000 0.000 0.321 273 H C -1.088 174.118 175.328 -0.204 0.000 1.087 273 H CA -0.151 55.877 56.048 -0.034 0.000 1.337 273 H CB 1.154 30.999 29.762 0.138 0.000 1.440 273 H HN 0.322 nan 8.280 nan 0.000 0.490 274 F N 1.894 121.926 119.950 0.137 0.000 2.480 274 F HA 0.174 4.701 4.527 0.000 0.000 0.329 274 F C 0.591 176.416 175.800 0.041 0.000 1.091 274 F CA -0.728 57.283 58.000 0.018 0.000 0.972 274 F CB 1.411 40.416 39.000 0.009 0.000 1.150 274 F HN 0.471 nan 8.300 nan 0.000 0.467 275 N N 4.150 122.914 118.700 0.106 0.000 2.410 275 N HA 0.423 5.163 4.740 0.000 0.000 0.287 275 N C -3.026 172.525 175.510 0.067 0.000 1.044 275 N CA -2.340 50.777 53.050 0.111 0.000 0.881 275 N CB 2.218 40.785 38.487 0.135 0.000 1.405 275 N HN 0.080 nan 8.380 nan 0.000 0.490 276 P HA 0.307 nan 4.420 nan 0.000 0.274 276 P C -2.648 174.723 177.300 0.119 0.000 1.260 276 P CA -0.938 62.216 63.100 0.090 0.000 0.793 276 P CB -0.366 31.368 31.700 0.056 0.000 1.048 277 P HA 0.091 nan 4.420 nan 0.000 0.268 277 P C 0.072 177.386 177.300 0.022 0.000 1.208 277 P CA 0.215 63.375 63.100 0.100 0.000 0.777 277 P CB 0.167 31.907 31.700 0.067 0.000 0.875 278 L N 3.226 124.415 121.223 -0.056 0.000 2.483 278 L HA 0.125 4.465 4.340 0.000 0.000 0.275 278 L C -1.624 175.190 176.870 -0.094 0.000 1.220 278 L CA -1.544 53.191 54.840 -0.175 0.000 0.833 278 L CB -0.765 41.106 42.059 -0.312 0.000 1.102 278 L HN 0.310 nan 8.230 nan 0.000 0.490 279 P HA -0.060 nan 4.420 nan 0.000 0.269 279 P C 0.638 177.904 177.300 -0.058 0.000 1.217 279 P CA -0.221 62.842 63.100 -0.061 0.000 0.783 279 P CB 0.450 32.112 31.700 -0.062 0.000 0.898 280 M N 1.659 121.239 119.600 -0.033 0.000 2.089 280 M HA -0.225 4.255 4.480 0.000 0.000 0.257 280 M C 1.250 177.555 176.300 0.009 0.000 1.071 280 M CA 2.355 57.647 55.300 -0.013 0.000 1.096 280 M CB -0.397 32.199 32.600 -0.006 0.000 1.330 280 M HN 0.146 nan 8.290 nan 0.000 0.403 281 M N -0.291 119.311 119.600 0.003 0.000 2.117 281 M HA -0.148 4.332 4.480 0.000 0.000 0.262 281 M C 2.339 178.674 176.300 0.058 0.000 1.065 281 M CA 1.774 57.117 55.300 0.071 0.000 1.114 281 M CB -1.464 31.125 32.600 -0.019 0.000 1.361 281 M HN 0.450 nan 8.290 nan 0.000 0.408 282 R N 0.427 120.890 120.500 -0.062 0.000 2.092 282 R HA -0.168 4.172 4.340 0.000 0.000 0.231 282 R C 1.999 178.206 176.300 -0.154 0.000 1.119 282 R CA 1.686 57.698 56.100 -0.147 0.000 0.970 282 R CB -0.211 29.947 30.300 -0.237 0.000 0.864 282 R HN 0.347 nan 8.270 nan 0.000 0.440 283 N N 0.489 119.117 118.700 -0.119 0.000 2.061 283 N HA -0.216 4.524 4.740 0.000 0.000 0.193 283 N C 1.575 177.015 175.510 -0.116 0.000 1.030 283 N CA 1.856 54.843 53.050 -0.105 0.000 0.856 283 N CB 0.026 38.476 38.487 -0.062 0.000 1.023 283 N HN 0.338 nan 8.380 nan 0.000 0.424 284 Q N -0.721 119.016 119.800 -0.106 0.000 2.187 284 Q HA -0.044 4.296 4.340 0.000 0.000 0.199 284 Q C 2.093 177.825 176.000 -0.446 0.000 0.957 284 Q CA 0.760 56.437 55.803 -0.209 0.000 0.857 284 Q CB -0.087 28.591 28.738 -0.100 0.000 0.929 284 Q HN 0.526 nan 8.270 nan 0.000 0.453 285 M N 1.319 120.658 119.600 -0.435 0.000 2.108 285 M HA -0.173 4.307 4.480 0.000 0.000 0.261 285 M C 1.993 178.059 176.300 -0.390 0.000 1.066 285 M CA 1.580 56.575 55.300 -0.510 0.000 1.107 285 M CB -0.151 32.322 32.600 -0.211 0.000 1.356 285 M HN 0.287 nan 8.290 nan 0.000 0.406 286 I N -2.065 118.339 120.570 -0.277 0.000 3.444 286 I HA -0.039 4.131 4.170 0.000 0.000 0.287 286 I C 1.490 177.477 176.117 -0.218 0.000 1.302 286 I CA 1.207 62.375 61.300 -0.221 0.000 1.368 286 I CB -0.905 37.010 38.000 -0.141 0.000 1.048 286 I HN 0.304 nan 8.210 nan 0.000 0.487 287 T N -2.476 111.927 114.554 -0.252 0.000 3.069 287 T HA 0.290 4.640 4.350 0.000 0.000 0.252 287 T C 1.456 175.987 174.700 -0.281 0.000 1.053 287 T CA -0.216 61.747 62.100 -0.227 0.000 0.964 287 T CB -0.034 68.722 68.868 -0.186 0.000 1.005 287 T HN 0.419 nan 8.240 nan 0.000 0.532 288 R N 0.833 121.106 120.500 -0.378 0.000 2.508 288 R HA 0.318 4.658 4.340 0.000 0.000 0.300 288 R C -0.126 175.855 176.300 -0.531 0.000 0.970 288 R CA 0.018 55.867 56.100 -0.420 0.000 1.102 288 R CB 1.426 31.421 30.300 -0.507 0.000 1.246 288 R HN 0.428 nan 8.270 nan 0.000 0.539 289 V N -0.629 118.949 119.914 -0.559 0.000 2.383 289 V HA 0.462 4.582 4.120 0.000 0.000 0.261 289 V C -2.678 173.054 176.094 -0.604 0.000 0.987 289 V CA -2.322 59.527 62.300 -0.752 0.000 0.853 289 V CB 0.687 32.038 31.823 -0.786 0.000 1.095 289 V HN -0.112 nan 8.190 nan 0.000 0.461 290 P HA 0.459 nan 4.420 nan 0.000 0.274 290 P C -0.615 176.351 177.300 -0.556 0.000 1.246 290 P CA -0.268 62.487 63.100 -0.575 0.000 0.795 290 P CB 1.771 33.094 31.700 -0.628 0.000 1.006 291 L N 0.432 121.506 121.223 -0.248 0.000 2.375 291 L HA 0.568 4.908 4.340 0.000 0.000 0.268 291 L C 1.507 178.420 176.870 0.072 0.000 1.058 291 L CA -0.106 54.688 54.840 -0.076 0.000 0.803 291 L CB 0.341 42.396 42.059 -0.007 0.000 1.212 291 L HN 0.475 nan 8.230 nan 0.000 0.451 292 G N -0.155 108.726 108.800 0.135 0.000 2.611 292 G HA2 0.437 4.397 3.960 0.000 0.000 0.273 292 G HA3 0.437 4.397 3.960 0.000 0.000 0.273 292 G C -0.812 174.092 174.900 0.007 0.000 1.305 292 G CA -0.367 44.789 45.100 0.093 0.000 1.010 292 G HN 0.499 nan 8.290 nan 0.000 0.509 293 S N -1.409 114.263 115.700 -0.047 0.000 2.561 293 S HA 0.585 5.055 4.470 0.000 0.000 0.303 293 S C -1.055 173.519 174.600 -0.042 0.000 1.110 293 S CA -0.503 57.692 58.200 -0.007 0.000 1.034 293 S CB 1.682 64.892 63.200 0.018 0.000 1.010 293 S HN 0.850 nan 8.310 nan 0.000 0.482 294 V N 4.760 124.698 119.914 0.039 0.000 3.000 294 V HA 0.590 4.710 4.120 0.000 0.000 0.300 294 V C -1.946 174.292 176.094 0.240 0.000 1.251 294 V CA -0.775 61.575 62.300 0.084 0.000 0.972 294 V CB 1.797 33.589 31.823 -0.051 0.000 1.065 294 V HN 0.883 nan 8.190 nan 0.000 0.431 295 I N 5.186 125.911 120.570 0.258 0.000 2.378 295 I HA 0.520 4.690 4.170 0.000 0.000 0.291 295 I C -0.243 176.111 176.117 0.394 0.000 0.992 295 I CA -0.627 60.847 61.300 0.290 0.000 1.154 295 I CB 1.726 39.840 38.000 0.191 0.000 1.315 295 I HN 0.536 nan 8.210 nan 0.000 0.448 296 K N 5.904 126.574 120.400 0.450 0.000 2.234 296 K HA 0.573 4.893 4.320 0.000 0.000 0.277 296 K C -1.463 175.269 176.600 0.221 0.000 1.038 296 K CA -0.302 56.238 56.287 0.421 0.000 0.888 296 K CB 0.969 33.787 32.500 0.530 0.000 1.091 296 K HN 0.689 nan 8.250 nan 0.000 0.467 297 C N 5.427 124.817 119.300 0.149 0.000 2.441 297 C HA 0.565 5.025 4.460 0.000 0.000 0.318 297 C C -0.845 174.202 174.990 0.095 0.000 1.222 297 C CA -1.034 58.059 59.018 0.125 0.000 1.474 297 C CB 0.042 27.961 27.740 0.299 0.000 2.125 297 C HN 0.745 nan 8.230 nan 0.000 0.479 298 I N 3.229 123.808 120.570 0.014 0.000 2.439 298 I HA 0.418 4.588 4.170 0.000 0.000 0.285 298 I C -0.287 175.867 176.117 0.061 0.000 1.021 298 I CA -0.128 61.152 61.300 -0.032 0.000 1.091 298 I CB 1.476 39.414 38.000 -0.104 0.000 1.242 298 I HN 0.336 nan 8.210 nan 0.000 0.439 299 V N 6.791 126.739 119.914 0.058 0.000 2.394 299 V HA 0.378 4.498 4.120 0.000 0.000 0.282 299 V C -0.621 175.331 176.094 -0.236 0.000 1.031 299 V CA -0.670 61.677 62.300 0.078 0.000 0.881 299 V CB 0.837 32.744 31.823 0.139 0.000 0.982 299 V HN 0.403 nan 8.190 nan 0.000 0.451 300 Y N 4.125 124.382 120.300 -0.071 0.000 2.387 300 Y HA 0.666 5.216 4.550 0.000 0.000 0.330 300 Y C -0.235 175.532 175.900 -0.222 0.000 1.133 300 Y CA -0.411 57.697 58.100 0.014 0.000 1.152 300 Y CB 1.358 39.918 38.460 0.166 0.000 1.215 300 Y HN 0.529 nan 8.280 nan 0.000 0.466 301 Y N -0.166 120.388 120.300 0.423 0.000 2.605 301 Y HA 0.284 4.834 4.550 0.000 0.000 0.343 301 Y C 1.156 177.205 175.900 0.248 0.000 1.036 301 Y CA -1.386 56.933 58.100 0.365 0.000 1.065 301 Y CB 1.831 40.603 38.460 0.519 0.000 1.288 301 Y HN 0.494 nan 8.280 nan 0.000 0.481 302 K N 0.179 120.800 120.400 0.369 0.000 2.097 302 K HA -0.070 4.250 4.320 0.000 0.000 0.206 302 K C -0.415 176.261 176.600 0.127 0.000 1.049 302 K CA 1.560 57.956 56.287 0.183 0.000 0.933 302 K CB 0.261 32.840 32.500 0.131 0.000 0.717 302 K HN 0.593 nan 8.250 nan 0.000 0.442 303 E N -0.650 119.643 120.200 0.155 0.000 2.413 303 E HA 0.219 4.569 4.350 0.000 0.000 0.277 303 E C -2.724 173.751 176.600 -0.207 0.000 0.958 303 E CA -2.152 54.243 56.400 -0.008 0.000 0.779 303 E CB 1.928 31.611 29.700 -0.029 0.000 1.278 303 E HN -0.062 nan 8.360 nan 0.000 0.456 304 P HA 0.129 nan 4.420 nan 0.000 0.231 304 P C 0.682 177.051 177.300 -1.551 0.000 1.811 304 P CA -0.180 61.972 63.100 -1.579 0.000 1.051 304 P CB -1.105 29.971 31.700 -1.040 0.000 1.951 305 F N 0.241 119.611 119.950 -0.966 0.000 2.269 305 F HA -0.080 4.447 4.527 0.000 0.000 0.301 305 F C 1.702 177.336 175.800 -0.276 0.000 1.082 305 F CA -0.098 57.642 58.000 -0.434 0.000 1.360 305 F CB -1.588 37.287 39.000 -0.208 0.000 1.041 305 F HN 0.132 nan 8.300 nan 0.000 0.512 306 W N 1.310 122.229 121.300 -0.635 0.000 2.374 306 W HA 0.049 4.709 4.660 0.000 0.000 0.288 306 W C 2.009 178.467 176.519 -0.102 0.000 1.218 306 W CA 0.808 57.998 57.345 -0.259 0.000 1.245 306 W CB -1.092 28.143 29.460 -0.376 0.000 1.126 306 W HN -0.140 nan 8.180 nan 0.000 0.545 307 R N 1.144 121.408 120.500 -0.393 0.000 2.120 307 R HA -0.082 4.258 4.340 0.000 0.000 0.234 307 R C 2.006 178.222 176.300 -0.141 0.000 1.123 307 R CA 1.687 57.669 56.100 -0.195 0.000 0.975 307 R CB -0.415 29.704 30.300 -0.302 0.000 0.866 307 R HN 0.257 nan 8.270 nan 0.000 0.446 308 K N 0.625 120.935 120.400 -0.149 0.000 2.283 308 K HA -0.091 4.229 4.320 0.000 0.000 0.202 308 K C 1.328 177.865 176.600 -0.106 0.000 1.048 308 K CA 1.016 57.243 56.287 -0.099 0.000 0.948 308 K CB 0.147 32.608 32.500 -0.066 0.000 0.742 308 K HN 0.091 nan 8.250 nan 0.000 0.458 309 K N 0.600 120.918 120.400 -0.137 0.000 2.417 309 K HA -0.025 4.295 4.320 0.000 0.000 0.196 309 K C -0.445 175.845 176.600 -0.515 0.000 1.023 309 K CA 0.153 56.255 56.287 -0.307 0.000 1.122 309 K CB 0.377 32.672 32.500 -0.341 0.000 0.850 309 K HN 0.009 nan 8.250 nan 0.000 0.521 310 D N 0.146 120.380 120.400 -0.277 0.000 2.835 310 D HA -0.207 4.433 4.640 0.000 0.000 0.230 310 D C -1.400 174.826 176.300 -0.123 0.000 1.130 310 D CA 0.872 54.761 54.000 -0.185 0.000 0.738 310 D CB -1.461 39.246 40.800 -0.155 0.000 1.090 310 D HN 0.348 nan 8.370 nan 0.000 0.433 311 Y N -0.845 119.488 120.300 0.056 0.000 2.393 311 Y HA 0.323 4.873 4.550 0.000 0.000 0.341 311 Y C 2.013 177.986 175.900 0.121 0.000 0.988 311 Y CA -0.944 57.190 58.100 0.057 0.000 1.078 311 Y CB 1.318 39.819 38.460 0.069 0.000 1.203 311 Y HN 0.244 nan 8.280 nan 0.000 0.453 312 C N -1.040 118.380 119.300 0.200 0.000 2.514 312 C HA 0.443 4.903 4.460 0.000 0.000 0.271 312 C C 1.706 176.755 174.990 0.099 0.000 1.399 312 C CA 0.515 59.626 59.018 0.154 0.000 1.765 312 C CB -0.913 26.843 27.740 0.027 0.000 1.893 312 C HN 1.231 nan 8.230 nan 0.000 0.531 313 G N -0.177 108.523 108.800 -0.167 0.000 2.211 313 G HA2 -0.136 3.824 3.960 0.000 0.000 0.201 313 G HA3 -0.136 3.824 3.960 0.000 0.000 0.201 313 G C 0.006 174.569 174.900 -0.561 0.000 0.997 313 G CA 0.180 44.859 45.100 -0.701 0.000 0.652 313 G HN 0.560 nan 8.290 nan 0.000 0.500 314 T N 2.207 116.533 114.554 -0.379 0.000 2.761 314 T HA 0.632 4.982 4.350 0.000 0.000 0.296 314 T C 0.300 174.797 174.700 -0.339 0.000 0.934 314 T CA 0.559 62.415 62.100 -0.407 0.000 1.091 314 T CB 0.841 69.536 68.868 -0.289 0.000 0.896 314 T HN 0.286 nan 8.240 nan 0.000 0.515 315 M N 4.085 123.464 119.600 -0.368 0.000 2.263 315 M HA 0.475 4.955 4.480 0.000 0.000 0.295 315 M C -0.903 175.404 176.300 0.012 0.000 1.028 315 M CA -0.557 54.650 55.300 -0.155 0.000 0.921 315 M CB 2.200 34.672 32.600 -0.214 0.000 1.601 315 M HN 0.413 nan 8.290 nan 0.000 0.440 316 I N 4.881 125.617 120.570 0.276 0.000 2.328 316 I HA 0.434 4.604 4.170 0.000 0.000 0.287 316 I C -0.772 175.612 176.117 0.446 0.000 1.012 316 I CA -0.310 61.262 61.300 0.453 0.000 1.195 316 I CB 0.769 39.076 38.000 0.511 0.000 1.350 316 I HN 0.605 nan 8.210 nan 0.000 0.464 317 I N 5.285 126.072 120.570 0.361 0.000 2.382 317 I HA 0.289 4.459 4.170 0.000 0.000 0.285 317 I C -0.330 175.963 176.117 0.294 0.000 1.007 317 I CA -0.523 60.964 61.300 0.312 0.000 1.142 317 I CB 1.345 39.468 38.000 0.204 0.000 1.289 317 I HN 0.457 nan 8.210 nan 0.000 0.453 318 D N 4.412 124.984 120.400 0.288 0.000 2.348 318 D HA 0.690 5.330 4.640 0.000 0.000 0.249 318 D C 0.100 176.516 176.300 0.193 0.000 1.110 318 D CA 0.396 54.532 54.000 0.226 0.000 0.967 318 D CB 1.918 42.838 40.800 0.200 0.000 1.139 318 D HN 0.799 nan 8.370 nan 0.000 0.466 319 G N 1.653 110.545 108.800 0.153 0.000 2.841 319 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 0.418 175.392 174.900 0.125 0.000 1.273 319 G CA 0.113 45.291 45.100 0.129 0.000 0.811 319 G HN 0.430 nan 8.290 nan 0.000 0.631 320 E N 0.484 120.751 120.200 0.112 0.000 2.153 320 E HA -0.086 4.264 4.350 0.000 0.000 0.194 320 E C 2.076 178.738 176.600 0.104 0.000 0.988 320 E CA 2.404 58.880 56.400 0.126 0.000 0.811 320 E CB 0.011 29.782 29.700 0.119 0.000 0.746 320 E HN 0.756 nan 8.360 nan 0.000 0.466 321 E N -0.006 120.246 120.200 0.087 0.000 2.274 321 E HA 0.039 4.389 4.350 0.000 0.000 0.194 321 E C 0.270 176.904 176.600 0.056 0.000 0.996 321 E CA 0.495 56.935 56.400 0.066 0.000 0.840 321 E CB -0.027 29.709 29.700 0.061 0.000 0.772 321 E HN 0.256 nan 8.360 nan 0.000 0.491 322 A N 2.688 125.553 122.820 0.074 0.000 2.451 322 A HA 0.124 4.444 4.320 0.000 0.000 0.266 322 A C -1.522 176.091 177.584 0.048 0.000 1.119 322 A CA -1.231 50.843 52.037 0.061 0.000 0.786 322 A CB 0.211 19.270 19.000 0.098 0.000 1.061 322 A HN -0.047 nan 8.150 nan 0.000 0.503 323 P HA -0.030 nan 4.420 nan 0.000 0.219 323 P C 0.229 177.563 177.300 0.057 0.000 1.150 323 P CA 0.915 64.024 63.100 0.015 0.000 0.814 323 P CB 0.111 31.802 31.700 -0.014 0.000 0.787 324 V N 0.206 120.174 119.914 0.090 0.000 2.417 324 V HA 0.476 4.596 4.120 0.000 0.000 0.291 324 V C 1.107 177.322 176.094 0.202 0.000 1.024 324 V CA -0.141 62.263 62.300 0.173 0.000 0.861 324 V CB 1.359 33.317 31.823 0.225 0.000 0.985 324 V HN -0.027 nan 8.190 nan 0.000 0.436 325 A N 4.438 127.406 122.820 0.247 0.000 2.252 325 A HA 0.351 4.671 4.320 0.000 0.000 0.213 325 A C 0.089 177.905 177.584 0.386 0.000 1.188 325 A CA 0.475 52.678 52.037 0.277 0.000 0.863 325 A CB 0.206 19.352 19.000 0.245 0.000 0.893 325 A HN 0.743 nan 8.150 nan 0.000 0.495 326 Y N -0.055 120.373 120.300 0.214 0.000 2.482 326 Y HA 0.471 5.021 4.550 0.000 0.000 0.334 326 Y C -0.401 175.548 175.900 0.082 0.000 1.091 326 Y CA -0.487 57.722 58.100 0.182 0.000 1.027 326 Y CB 1.528 40.155 38.460 0.278 0.000 1.306 326 Y HN 0.130 nan 8.280 nan 0.000 0.446 327 T N 3.886 118.109 114.554 -0.553 0.000 2.906 327 T HA 0.879 5.229 4.350 0.000 0.000 0.295 327 T C -1.498 172.738 174.700 -0.773 0.000 1.075 327 T CA -0.831 60.927 62.100 -0.570 0.000 1.005 327 T CB 1.886 70.411 68.868 -0.572 0.000 1.136 327 T HN 0.606 nan 8.240 nan 0.000 0.498 328 L N 0.996 121.897 121.223 -0.536 0.000 2.393 328 L HA 0.495 4.835 4.340 0.000 0.000 0.260 328 L C -0.709 175.959 176.870 -0.337 0.000 1.002 328 L CA -1.256 53.338 54.840 -0.409 0.000 0.818 328 L CB 2.261 44.160 42.059 -0.268 0.000 1.369 328 L HN 0.747 nan 8.230 nan 0.000 0.412 329 D N 0.881 121.125 120.400 -0.262 0.000 2.450 329 D HA -0.034 4.606 4.640 0.000 0.000 0.247 329 D C -0.242 176.069 176.300 0.019 0.000 1.162 329 D CA 0.593 54.520 54.000 -0.122 0.000 0.879 329 D CB 1.219 42.072 40.800 0.088 0.000 1.163 329 D HN 0.502 nan 8.370 nan 0.000 0.472 330 D N 1.780 122.201 120.400 0.034 0.000 2.479 330 D HA 0.073 4.713 4.640 0.000 0.000 0.218 330 D C -0.330 176.049 176.300 0.131 0.000 1.177 330 D CA -0.139 53.908 54.000 0.078 0.000 0.830 330 D CB 0.385 41.171 40.800 -0.025 0.000 1.014 330 D HN 0.244 nan 8.370 nan 0.000 0.503 331 T N 1.627 116.300 114.554 0.198 0.000 2.946 331 T HA -0.004 4.346 4.350 0.000 0.000 0.311 331 T C 0.588 175.363 174.700 0.124 0.000 1.063 331 T CA -0.013 62.201 62.100 0.190 0.000 1.139 331 T CB 0.760 69.747 68.868 0.198 0.000 0.994 331 T HN -0.060 nan 8.240 nan 0.000 0.547 332 K N 3.685 124.127 120.400 0.070 0.000 2.276 332 K HA 0.081 4.401 4.320 0.000 0.000 0.259 332 K C -1.442 175.065 176.600 -0.154 0.000 1.001 332 K CA -1.799 54.438 56.287 -0.083 0.000 0.927 332 K CB 0.104 32.583 32.500 -0.035 0.000 0.969 332 K HN 0.322 nan 8.250 nan 0.000 0.490 333 P HA -0.091 nan 4.420 nan 0.000 0.220 333 P C 0.340 177.570 177.300 -0.116 0.000 1.148 333 P CA 1.227 64.127 63.100 -0.332 0.000 0.803 333 P CB 0.313 31.683 31.700 -0.550 0.000 0.782 334 E N -0.857 119.294 120.200 -0.082 0.000 2.418 334 E HA 0.106 4.456 4.350 0.000 0.000 0.197 334 E C 1.589 178.185 176.600 -0.007 0.000 1.026 334 E CA 1.073 57.461 56.400 -0.020 0.000 0.862 334 E CB -0.835 28.873 29.700 0.013 0.000 0.799 334 E HN 0.301 nan 8.360 nan 0.000 0.518 335 G N 0.482 109.280 108.800 -0.003 0.000 2.179 335 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 335 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 335 G C 0.088 174.989 174.900 0.002 0.000 0.990 335 G CA 0.179 45.275 45.100 -0.007 0.000 0.646 335 G HN 0.366 nan 8.290 nan 0.000 0.517 336 N N -0.674 118.050 118.700 0.040 0.000 2.530 336 N HA 0.542 5.282 4.740 0.000 0.000 0.283 336 N C 0.479 176.095 175.510 0.177 0.000 1.238 336 N CA -0.895 52.164 53.050 0.016 0.000 0.971 336 N CB 0.021 38.449 38.487 -0.098 0.000 1.195 336 N HN 0.584 nan 8.380 nan 0.000 0.583 337 Y N -2.766 117.571 120.300 0.061 0.000 3.168 337 Y HA -0.170 4.380 4.550 0.000 0.000 0.207 337 Y C 0.609 176.651 175.900 0.236 0.000 1.280 337 Y CA 0.304 58.496 58.100 0.154 0.000 1.235 337 Y CB -2.335 36.182 38.460 0.094 0.000 1.370 337 Y HN 0.768 nan 8.280 nan 0.000 0.537 338 A N 0.341 123.329 122.820 0.280 0.000 2.561 338 A HA 0.592 4.912 4.320 0.000 0.000 0.234 338 A C 0.741 178.577 177.584 0.420 0.000 1.055 338 A CA 0.605 52.821 52.037 0.298 0.000 0.756 338 A CB 0.187 19.292 19.000 0.175 0.000 0.986 338 A HN 1.583 nan 8.150 nan 0.000 0.505 339 A N 2.067 125.151 122.820 0.439 0.000 2.594 339 A HA 0.581 4.901 4.320 0.000 0.000 0.296 339 A C -1.057 176.533 177.584 0.009 0.000 1.056 339 A CA -0.539 51.558 52.037 0.100 0.000 0.693 339 A CB 0.872 19.606 19.000 -0.444 0.000 1.278 339 A HN 0.718 nan 8.150 nan 0.000 0.408 340 I N 2.805 123.277 120.570 -0.164 0.000 2.362 340 I HA 0.368 4.538 4.170 0.000 0.000 0.289 340 I C -0.080 175.886 176.117 -0.251 0.000 0.994 340 I CA -0.382 60.680 61.300 -0.396 0.000 1.158 340 I CB 1.611 39.217 38.000 -0.657 0.000 1.315 340 I HN 0.764 nan 8.210 nan 0.000 0.451 341 M N 5.615 125.060 119.600 -0.258 0.000 2.188 341 M HA 0.580 5.060 4.480 0.000 0.000 0.357 341 M C -0.279 175.867 176.300 -0.256 0.000 1.204 341 M CA -0.127 55.050 55.300 -0.205 0.000 1.095 341 M CB 1.208 33.703 32.600 -0.176 0.000 1.604 341 M HN 0.705 nan 8.290 nan 0.000 0.464 342 G N 4.366 113.079 108.800 -0.145 0.000 2.563 342 G HA2 0.689 4.649 3.960 0.000 0.000 0.302 342 G HA3 0.689 4.649 3.960 0.000 0.000 0.302 342 G C -1.914 172.943 174.900 -0.070 0.000 1.301 342 G CA -0.553 44.503 45.100 -0.072 0.000 0.965 342 G HN 0.666 nan 8.290 nan 0.000 0.480 343 F N 0.557 120.650 119.950 0.238 0.000 2.436 343 F HA 0.491 5.018 4.527 0.000 0.000 0.340 343 F C 0.503 176.412 175.800 0.180 0.000 1.113 343 F CA -0.737 57.404 58.000 0.234 0.000 1.022 343 F CB 2.199 41.365 39.000 0.277 0.000 1.128 343 F HN 0.047 nan 8.300 nan 0.000 0.466 344 I N 5.225 126.006 120.570 0.352 0.000 2.304 344 I HA 0.269 4.439 4.170 0.000 0.000 0.291 344 I C -0.680 175.520 176.117 0.138 0.000 1.018 344 I CA -0.292 61.125 61.300 0.195 0.000 1.260 344 I CB 0.825 38.910 38.000 0.142 0.000 1.390 344 I HN 0.389 nan 8.210 nan 0.000 0.475 345 L N 6.515 127.779 121.223 0.069 0.000 2.325 345 L HA 0.717 5.057 4.340 0.000 0.000 0.278 345 L C 0.934 177.763 176.870 -0.069 0.000 1.023 345 L CA -0.193 54.645 54.840 -0.003 0.000 0.811 345 L CB 1.535 43.600 42.059 0.011 0.000 1.249 345 L HN 0.904 nan 8.230 nan 0.000 0.431 346 A N 2.051 124.827 122.820 -0.074 0.000 5.382 346 A HA -0.359 3.961 4.320 0.000 0.000 0.307 346 A C 1.645 179.222 177.584 -0.012 0.000 1.937 346 A CA 1.450 53.456 52.037 -0.053 0.000 0.715 346 A CB -1.581 17.388 19.000 -0.053 0.000 1.293 346 A HN 1.083 nan 8.150 nan 0.000 0.374 347 H N 0.912 119.977 119.070 -0.009 0.000 2.457 347 H HA -0.033 4.523 4.556 0.000 0.000 0.297 347 H C 1.634 176.981 175.328 0.032 0.000 1.092 347 H CA 1.817 57.877 56.048 0.019 0.000 1.309 347 H CB -0.388 29.395 29.762 0.035 0.000 1.382 347 H HN 0.735 nan 8.280 nan 0.000 0.535 348 K N 0.710 120.776 120.400 -0.556 0.000 2.211 348 K HA 0.077 4.397 4.320 0.000 0.000 0.203 348 K C 2.544 179.090 176.600 -0.091 0.000 1.050 348 K CA 0.815 56.908 56.287 -0.324 0.000 0.945 348 K CB 0.072 32.388 32.500 -0.307 0.000 0.732 348 K HN 0.331 nan 8.250 nan 0.000 0.451 349 A N 1.505 124.297 122.820 -0.047 0.000 1.898 349 A HA -0.163 4.157 4.320 0.000 0.000 0.216 349 A C 2.056 179.656 177.584 0.027 0.000 1.181 349 A CA 1.324 53.372 52.037 0.019 0.000 0.620 349 A CB -0.255 18.770 19.000 0.041 0.000 0.819 349 A HN 0.120 nan 8.150 nan 0.000 0.442 350 R N -0.216 120.302 120.500 0.030 0.000 2.066 350 R HA -0.046 4.294 4.340 0.000 0.000 0.232 350 R C 2.304 178.630 176.300 0.043 0.000 1.131 350 R CA 1.725 57.852 56.100 0.045 0.000 0.955 350 R CB -0.330 30.009 30.300 0.065 0.000 0.851 350 R HN 0.631 nan 8.270 nan 0.000 0.432 351 K N 0.612 121.039 120.400 0.045 0.000 2.026 351 K HA -0.084 4.236 4.320 0.000 0.000 0.208 351 K C 1.507 178.126 176.600 0.031 0.000 1.048 351 K CA 1.327 57.644 56.287 0.050 0.000 0.929 351 K CB 0.000 32.543 32.500 0.071 0.000 0.713 351 K HN 0.145 nan 8.250 nan 0.000 0.439 352 L N 0.242 121.477 121.223 0.021 0.000 2.558 352 L HA 0.123 4.463 4.340 0.000 0.000 0.225 352 L C 2.188 179.076 176.870 0.030 0.000 1.128 352 L CA 0.193 55.046 54.840 0.022 0.000 0.868 352 L CB -0.048 42.022 42.059 0.018 0.000 1.006 352 L HN 0.209 nan 8.230 nan 0.000 0.454 353 A N 0.505 123.344 122.820 0.032 0.000 2.070 353 A HA -0.158 4.162 4.320 0.000 0.000 0.220 353 A C 2.355 179.954 177.584 0.025 0.000 1.159 353 A CA 1.029 53.085 52.037 0.032 0.000 0.656 353 A CB -0.343 18.675 19.000 0.029 0.000 0.800 353 A HN 0.341 nan 8.150 nan 0.000 0.453 354 R N -0.556 119.958 120.500 0.023 0.000 2.120 354 R HA 0.004 4.344 4.340 0.000 0.000 0.234 354 R C 0.290 176.600 176.300 0.016 0.000 1.123 354 R CA 0.436 56.546 56.100 0.018 0.000 0.975 354 R CB -0.527 29.784 30.300 0.018 0.000 0.866 354 R HN 0.446 nan 8.270 nan 0.000 0.446 355 L N 0.959 122.192 121.223 0.018 0.000 2.472 355 L HA 0.046 4.386 4.340 0.000 0.000 0.260 355 L C 1.089 177.970 176.870 0.019 0.000 1.209 355 L CA -0.283 54.565 54.840 0.014 0.000 0.817 355 L CB 0.302 42.367 42.059 0.010 0.000 1.106 355 L HN 0.202 nan 8.230 nan 0.000 0.479 356 T N -2.330 112.233 114.554 0.015 0.000 2.788 356 T HA 0.088 4.438 4.350 0.000 0.000 0.287 356 T C 0.926 175.649 174.700 0.039 0.000 1.007 356 T CA -0.607 61.507 62.100 0.023 0.000 1.005 356 T CB 1.175 70.052 68.868 0.014 0.000 1.012 356 T HN 0.676 nan 8.240 nan 0.000 0.530 357 K N 0.347 120.786 120.400 0.065 0.000 2.044 357 K HA -0.209 4.111 4.320 0.000 0.000 0.210 357 K C 1.996 178.637 176.600 0.067 0.000 1.049 357 K CA 1.953 58.322 56.287 0.136 0.000 0.927 357 K CB -0.218 32.375 32.500 0.156 0.000 0.713 357 K HN 0.701 nan 8.250 nan 0.000 0.443 358 E N 0.697 120.908 120.200 0.018 0.000 2.110 358 E HA -0.158 4.192 4.350 0.000 0.000 0.193 358 E C 1.812 178.364 176.600 -0.080 0.000 0.988 358 E CA 1.442 57.817 56.400 -0.042 0.000 0.804 358 E CB 0.014 29.703 29.700 -0.018 0.000 0.745 358 E HN 0.404 nan 8.360 nan 0.000 0.458 359 E N 0.219 120.391 120.200 -0.047 0.000 2.077 359 E HA -0.129 4.221 4.350 0.000 0.000 0.193 359 E C 2.135 178.686 176.600 -0.082 0.000 0.989 359 E CA 0.750 57.117 56.400 -0.054 0.000 0.800 359 E CB -0.021 29.664 29.700 -0.025 0.000 0.746 359 E HN 0.126 nan 8.360 nan 0.000 0.452 360 R N 0.279 120.737 120.500 -0.070 0.000 2.075 360 R HA -0.124 4.216 4.340 0.000 0.000 0.232 360 R C 2.489 178.637 176.300 -0.254 0.000 1.126 360 R CA 0.813 56.860 56.100 -0.088 0.000 0.963 360 R CB -0.362 29.956 30.300 0.029 0.000 0.858 360 R HN 0.127 nan 8.270 nan 0.000 0.435 361 L N 1.789 122.735 121.223 -0.461 0.000 2.042 361 L HA -0.219 4.121 4.340 0.000 0.000 0.210 361 L C 2.177 178.823 176.870 -0.374 0.000 1.076 361 L CA 1.902 56.306 54.840 -0.725 0.000 0.749 361 L CB -0.411 41.155 42.059 -0.821 0.000 0.893 361 L HN -0.001 nan 8.230 nan 0.000 0.432 362 K N -0.506 119.751 120.400 -0.238 0.000 2.026 362 K HA -0.210 4.110 4.320 0.000 0.000 0.208 362 K C 2.165 178.673 176.600 -0.153 0.000 1.048 362 K CA 1.738 57.933 56.287 -0.153 0.000 0.929 362 K CB -0.082 32.358 32.500 -0.100 0.000 0.713 362 K HN 0.342 nan 8.250 nan 0.000 0.439 363 K N 0.174 120.482 120.400 -0.153 0.000 2.097 363 K HA -0.139 4.181 4.320 0.000 0.000 0.206 363 K C 2.079 178.543 176.600 -0.226 0.000 1.049 363 K CA 1.053 57.255 56.287 -0.142 0.000 0.933 363 K CB -0.086 32.352 32.500 -0.103 0.000 0.717 363 K HN 0.042 nan 8.250 nan 0.000 0.442 364 L N 0.834 121.869 121.223 -0.314 0.000 2.027 364 L HA -0.202 4.138 4.340 0.000 0.000 0.206 364 L C 2.433 178.869 176.870 -0.723 0.000 1.074 364 L CA 1.544 56.032 54.840 -0.587 0.000 0.745 364 L CB -0.704 41.038 42.059 -0.529 0.000 0.898 364 L HN 0.228 nan 8.230 nan 0.000 0.433 365 C N -0.713 118.374 119.300 -0.354 0.000 2.425 365 C HA -0.149 4.311 4.460 0.000 0.000 0.277 365 C C 2.627 177.579 174.990 -0.063 0.000 1.280 365 C CA 0.540 59.498 59.018 -0.101 0.000 1.744 365 C CB -0.809 26.932 27.740 0.001 0.000 1.989 365 C HN 0.551 nan 8.230 nan 0.000 0.491 366 E N 0.361 120.499 120.200 -0.103 0.000 2.106 366 E HA -0.213 4.137 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 0.960 57.326 56.400 -0.056 0.000 0.806 366 E CB -0.260 29.406 29.700 -0.056 0.000 0.750 366 E HN 0.517 nan 8.360 nan 0.000 0.458 367 L N 0.304 121.445 121.223 -0.138 0.000 2.017 367 L HA -0.190 4.150 4.340 0.000 0.000 0.208 367 L C 1.997 178.872 176.870 0.008 0.000 1.073 367 L CA 1.734 56.509 54.840 -0.110 0.000 0.745 367 L CB -0.590 41.362 42.059 -0.179 0.000 0.894 367 L HN 0.197 nan 8.230 nan 0.000 0.432 368 Y N -0.739 119.545 120.300 -0.026 0.000 2.224 368 Y HA -0.209 4.341 4.550 0.000 0.000 0.289 368 Y C 2.528 178.438 175.900 0.017 0.000 1.146 368 Y CA 0.279 58.366 58.100 -0.020 0.000 1.182 368 Y CB -0.488 37.999 38.460 0.046 0.000 0.983 368 Y HN 0.382 nan 8.280 nan 0.000 0.524 369 A N 0.628 123.560 122.820 0.187 0.000 1.902 369 A HA -0.243 4.077 4.320 0.000 0.000 0.217 369 A C 2.173 179.807 177.584 0.083 0.000 1.181 369 A CA 1.946 54.059 52.037 0.126 0.000 0.623 369 A CB -0.579 18.464 19.000 0.072 0.000 0.818 369 A HN 0.407 nan 8.150 nan 0.000 0.443 370 K N -0.363 120.063 120.400 0.042 0.000 2.025 370 K HA -0.066 4.254 4.320 0.000 0.000 0.207 370 K C 1.794 178.391 176.600 -0.005 0.000 1.049 370 K CA 1.545 57.846 56.287 0.022 0.000 0.933 370 K CB -0.231 32.271 32.500 0.003 0.000 0.714 370 K HN 0.220 nan 8.250 nan 0.000 0.438 371 V N 1.603 121.455 119.914 -0.103 0.000 2.427 371 V HA -0.200 3.920 4.120 0.000 0.000 0.248 371 V C 2.082 178.127 176.094 -0.082 0.000 1.051 371 V CA 1.451 63.641 62.300 -0.183 0.000 1.048 371 V CB -0.261 31.397 31.823 -0.274 0.000 0.666 371 V HN 0.322 nan 8.190 nan 0.000 0.456 372 L N 0.260 121.475 121.223 -0.012 0.000 2.558 372 L HA 0.308 4.648 4.340 0.000 0.000 0.225 372 L C 1.637 178.649 176.870 0.237 0.000 1.128 372 L CA 0.680 55.559 54.840 0.066 0.000 0.868 372 L CB -0.569 41.611 42.059 0.202 0.000 1.006 372 L HN 0.528 nan 8.230 nan 0.000 0.454 373 G N 0.740 109.631 108.800 0.153 0.000 2.323 373 G HA2 -0.266 3.694 3.960 0.000 0.000 0.292 373 G HA3 -0.266 3.694 3.960 0.000 0.000 0.292 373 G C 0.002 174.987 174.900 0.142 0.000 1.040 373 G CA 0.503 45.688 45.100 0.142 0.000 0.942 373 G HN 0.335 nan 8.290 nan 0.000 0.506 374 S N -0.666 115.116 115.700 0.136 0.000 2.779 374 S HA 0.440 4.910 4.470 0.000 0.000 0.293 374 S C 1.284 175.870 174.600 -0.023 0.000 1.150 374 S CA -0.719 57.532 58.200 0.084 0.000 1.057 374 S CB 1.523 64.864 63.200 0.235 0.000 1.021 374 S HN 0.273 nan 8.310 nan 0.000 0.485 375 L N 2.057 123.245 121.223 -0.059 0.000 2.187 375 L HA -0.124 4.216 4.340 0.000 0.000 0.213 375 L C 2.518 179.284 176.870 -0.175 0.000 1.100 375 L CA 1.199 55.991 54.840 -0.079 0.000 0.765 375 L CB -0.194 41.831 42.059 -0.056 0.000 0.904 375 L HN 0.683 nan 8.230 nan 0.000 0.437 376 E N 0.431 120.403 120.200 -0.381 0.000 2.265 376 E HA -0.225 4.125 4.350 0.000 0.000 0.196 376 E C 2.144 178.362 176.600 -0.637 0.000 0.996 376 E CA 0.929 56.946 56.400 -0.638 0.000 0.832 376 E CB 0.045 29.038 29.700 -1.180 0.000 0.756 376 E HN 0.491 nan 8.360 nan 0.000 0.491 377 A N 0.274 122.823 122.820 -0.452 0.000 2.121 377 A HA -0.062 4.258 4.320 0.000 0.000 0.218 377 A C 1.795 179.559 177.584 0.299 0.000 1.154 377 A CA 0.567 52.638 52.037 0.057 0.000 0.679 377 A CB -0.285 18.899 19.000 0.306 0.000 0.795 377 A HN 0.286 nan 8.150 nan 0.000 0.458 378 L N -0.291 121.003 121.223 0.118 0.000 2.627 378 L HA 0.079 4.419 4.340 0.000 0.000 0.233 378 L C 0.220 177.169 176.870 0.132 0.000 1.144 378 L CA 0.123 55.031 54.840 0.112 0.000 0.892 378 L CB -0.011 42.070 42.059 0.038 0.000 1.039 378 L HN 0.193 nan 8.230 nan 0.000 0.442 379 E N 0.868 121.200 120.200 0.220 0.000 3.351 379 E HA 0.261 4.611 4.350 0.000 0.000 0.220 379 E C -2.254 174.517 176.600 0.284 0.000 1.150 379 E CA -1.663 54.854 56.400 0.195 0.000 1.359 379 E CB 0.241 30.011 29.700 0.118 0.000 1.365 379 E HN 0.157 nan 8.360 nan 0.000 0.434 380 P HA 0.020 nan 4.420 nan 0.000 0.272 380 P C 1.067 178.386 177.300 0.033 0.000 1.223 380 P CA -0.114 62.924 63.100 -0.103 0.000 0.784 380 P CB 1.492 33.091 31.700 -0.169 0.000 0.923 381 V N -2.161 117.792 119.914 0.066 0.000 3.661 381 V HA 0.343 4.463 4.120 0.000 0.000 0.271 381 V C 0.390 176.608 176.094 0.206 0.000 1.315 381 V CA 0.690 63.070 62.300 0.134 0.000 1.072 381 V CB -1.160 30.749 31.823 0.144 0.000 0.830 381 V HN 0.695 nan 8.190 nan 0.000 0.443 382 H N -1.076 118.060 119.070 0.110 0.000 2.987 382 H HA 0.610 5.166 4.556 0.000 0.000 0.316 382 H C -2.334 173.200 175.328 0.344 0.000 1.380 382 H CA -0.619 55.509 56.048 0.133 0.000 1.160 382 H CB 1.874 31.604 29.762 -0.053 0.000 1.865 382 H HN 0.161 nan 8.280 nan 0.000 0.521 383 Y N 1.627 121.642 120.300 -0.476 0.000 2.479 383 Y HA 0.516 5.067 4.550 0.000 0.000 0.338 383 Y C -1.723 174.062 175.900 -0.191 0.000 1.055 383 Y CA -0.650 57.374 58.100 -0.128 0.000 1.023 383 Y CB 1.761 40.151 38.460 -0.117 0.000 1.287 383 Y HN 0.637 nan 8.280 nan 0.000 0.447 384 E N 4.231 124.175 120.200 -0.427 0.000 2.317 384 E HA 0.434 4.784 4.350 0.000 0.000 0.270 384 E C -1.443 174.788 176.600 -0.614 0.000 0.885 384 E CA -0.772 55.395 56.400 -0.389 0.000 0.760 384 E CB 2.741 32.451 29.700 0.016 0.000 1.227 384 E HN 0.777 nan 8.360 nan 0.000 0.434 385 E N 0.277 120.236 120.200 -0.402 0.000 2.430 385 E HA 0.697 5.047 4.350 0.000 0.000 0.279 385 E C -1.202 175.357 176.600 -0.069 0.000 1.003 385 E CA -1.088 55.170 56.400 -0.237 0.000 0.801 385 E CB 2.183 31.722 29.700 -0.268 0.000 1.313 385 E HN 0.073 nan 8.360 nan 0.000 0.459 386 K N 1.222 121.632 120.400 0.016 0.000 2.553 386 K HA 0.329 4.649 4.320 0.000 0.000 0.250 386 K C -1.857 174.713 176.600 -0.049 0.000 0.953 386 K CA -0.625 55.609 56.287 -0.089 0.000 0.800 386 K CB 1.610 34.014 32.500 -0.159 0.000 1.243 386 K HN 0.545 nan 8.250 nan 0.000 0.435 387 N N 4.141 122.773 118.700 -0.114 0.000 2.462 387 N HA 0.132 4.872 4.740 0.000 0.000 0.242 387 N C -0.188 175.262 175.510 -0.100 0.000 1.010 387 N CA -0.306 52.737 53.050 -0.011 0.000 0.939 387 N CB 0.246 38.733 38.487 0.000 0.000 1.127 387 N HN 0.669 nan 8.380 nan 0.000 0.509 388 W N 2.176 123.514 121.300 0.064 0.000 2.699 388 W HA 0.040 4.700 4.660 0.000 0.000 0.249 388 W C 1.925 178.459 176.519 0.025 0.000 1.280 388 W CA -0.062 57.314 57.345 0.052 0.000 1.345 388 W CB -0.124 29.381 29.460 0.076 0.000 1.128 388 W HN 0.590 nan 8.180 nan 0.000 0.642 389 C N 0.419 119.820 119.300 0.168 0.000 2.437 389 C HA -0.150 4.310 4.460 0.000 0.000 0.283 389 C C 2.339 177.354 174.990 0.040 0.000 1.424 389 C CA 1.357 60.432 59.018 0.096 0.000 1.782 389 C CB -1.514 26.267 27.740 0.067 0.000 1.833 389 C HN 0.497 nan 8.230 nan 0.000 0.532 390 E N 0.827 121.028 120.200 0.000 0.000 2.478 390 E HA -0.003 4.347 4.350 0.000 0.000 0.194 390 E C -0.072 176.495 176.600 -0.056 0.000 1.045 390 E CA 0.368 56.744 56.400 -0.040 0.000 0.868 390 E CB -0.168 29.493 29.700 -0.065 0.000 0.885 390 E HN 0.501 nan 8.360 nan 0.000 0.505 391 E N 2.212 122.396 120.200 -0.026 0.000 2.129 391 E HA -0.020 4.330 4.350 0.000 0.000 0.283 391 E C 0.493 177.069 176.600 -0.040 0.000 1.080 391 E CA 0.004 56.391 56.400 -0.022 0.000 0.867 391 E CB 1.515 31.262 29.700 0.077 0.000 1.056 391 E HN 0.355 nan 8.360 nan 0.000 0.404 392 Q N 3.027 122.736 119.800 -0.152 0.000 2.135 392 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 392 Q C 0.383 176.149 176.000 -0.390 0.000 0.981 392 Q CA 1.669 57.264 55.803 -0.346 0.000 0.856 392 Q CB 0.075 28.471 28.738 -0.571 0.000 0.902 392 Q HN 0.611 nan 8.270 nan 0.000 0.425 393 Y N -0.977 119.349 120.300 0.043 0.000 2.524 393 Y HA 0.244 4.794 4.550 0.000 0.000 0.266 393 Y C 1.481 177.439 175.900 0.097 0.000 1.180 393 Y CA -0.312 57.822 58.100 0.058 0.000 1.244 393 Y CB 0.897 39.382 38.460 0.042 0.000 1.125 393 Y HN 0.082 nan 8.280 nan 0.000 0.524 394 S N -1.665 114.156 115.700 0.202 0.000 2.931 394 S HA 0.295 4.765 4.470 0.000 0.000 0.251 394 S C 1.801 176.482 174.600 0.135 0.000 1.078 394 S CA 0.541 58.868 58.200 0.212 0.000 0.835 394 S CB 0.665 64.075 63.200 0.350 0.000 0.798 394 S HN 0.518 nan 8.310 nan 0.000 0.495 395 G N 0.990 109.851 108.800 0.102 0.000 2.217 395 G HA2 0.111 4.071 3.960 0.000 0.000 0.246 395 G HA3 0.111 4.071 3.960 0.000 0.000 0.246 395 G C 0.469 175.409 174.900 0.068 0.000 0.990 395 G CA 0.023 45.151 45.100 0.047 0.000 0.627 395 G HN 1.376 nan 8.290 nan 0.000 0.522 396 G N -2.313 106.568 108.800 0.135 0.000 2.356 396 G HA2 0.523 4.483 3.960 0.000 0.000 0.288 396 G HA3 0.523 4.483 3.960 0.000 0.000 0.288 396 G C -0.996 173.988 174.900 0.139 0.000 1.302 396 G CA 0.333 45.518 45.100 0.142 0.000 0.887 396 G HN 1.453 nan 8.290 nan 0.000 0.521 397 C N -1.673 117.657 119.300 0.051 0.000 3.311 397 C HA 0.606 5.066 4.460 0.000 0.000 0.325 397 C C 0.844 175.676 174.990 -0.264 0.000 1.352 397 C CA -0.620 58.353 59.018 -0.076 0.000 1.308 397 C CB 0.790 28.395 27.740 -0.225 0.000 1.619 397 C HN 0.728 nan 8.230 nan 0.000 0.469 398 Y N 0.599 120.833 120.300 -0.110 0.000 2.314 398 Y HA 0.199 4.749 4.550 0.000 0.000 0.293 398 Y C 1.600 177.465 175.900 -0.057 0.000 1.129 398 Y CA 1.274 59.279 58.100 -0.157 0.000 1.201 398 Y CB -0.402 37.940 38.460 -0.197 0.000 0.999 398 Y HN 0.678 nan 8.280 nan 0.000 0.541 399 T N -1.905 112.739 114.554 0.150 0.000 2.731 399 T HA 0.342 4.692 4.350 0.000 0.000 0.300 399 T C -0.773 174.032 174.700 0.175 0.000 1.283 399 T CA -0.720 61.505 62.100 0.208 0.000 1.005 399 T CB 1.111 70.194 68.868 0.358 0.000 1.420 399 T HN -0.153 nan 8.240 nan 0.000 0.503 400 T N 2.700 117.368 114.554 0.190 0.000 2.851 400 T HA 0.460 4.810 4.350 0.000 0.000 0.298 400 T C -0.767 173.957 174.700 0.041 0.000 0.977 400 T CA 0.097 62.214 62.100 0.028 0.000 1.126 400 T CB -0.411 68.471 68.868 0.023 0.000 0.916 400 T HN 0.463 nan 8.240 nan 0.000 0.529 401 Y N 0.966 121.063 120.300 -0.339 0.000 2.528 401 Y HA 0.798 5.348 4.550 0.000 0.000 0.335 401 Y C -1.224 174.125 175.900 -0.918 0.000 1.093 401 Y CA -2.212 55.332 58.100 -0.927 0.000 1.134 401 Y CB 0.795 38.834 38.460 -0.701 0.000 1.253 401 Y HN 0.401 nan 8.280 nan 0.000 0.478 402 F N 2.988 122.181 119.950 -1.262 0.000 2.402 402 F HA 0.579 5.106 4.527 0.000 0.000 0.355 402 F C -2.335 173.378 175.800 -0.146 0.000 1.123 402 F CA -2.681 54.960 58.000 -0.597 0.000 1.021 402 F CB 1.639 40.336 39.000 -0.506 0.000 1.160 402 F HN 0.358 nan 8.300 nan 0.000 0.451 403 P HA 0.151 nan 4.420 nan 0.000 0.274 403 P C -2.573 174.841 177.300 0.189 0.000 1.256 403 P CA -1.239 61.959 63.100 0.162 0.000 0.795 403 P CB -0.096 31.653 31.700 0.082 0.000 1.038 404 P HA -0.023 nan 4.420 nan 0.000 0.265 404 P C 0.902 178.303 177.300 0.170 0.000 1.193 404 P CA 1.250 64.462 63.100 0.185 0.000 0.765 404 P CB -0.082 31.708 31.700 0.149 0.000 0.823 405 G N 2.729 111.642 108.800 0.190 0.000 2.217 405 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 405 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 405 G C 0.796 175.821 174.900 0.208 0.000 0.990 405 G CA 0.082 45.282 45.100 0.168 0.000 0.627 405 G HN 0.441 nan 8.290 nan 0.000 0.522 406 I N 0.127 120.856 120.570 0.265 0.000 2.494 406 I HA 0.175 4.345 4.170 0.000 0.000 0.250 406 I C 2.585 178.964 176.117 0.437 0.000 1.112 406 I CA 1.280 62.798 61.300 0.363 0.000 1.438 406 I CB -1.062 37.081 38.000 0.239 0.000 1.111 406 I HN 0.282 nan 8.210 nan 0.000 0.431 407 L N 1.212 122.671 121.223 0.394 0.000 2.093 407 L HA -0.171 4.169 4.340 0.000 0.000 0.208 407 L C 2.576 179.534 176.870 0.147 0.000 1.085 407 L CA 2.357 57.294 54.840 0.162 0.000 0.755 407 L CB -0.912 41.117 42.059 -0.050 0.000 0.904 407 L HN 0.396 nan 8.230 nan 0.000 0.435 408 T N -4.249 110.399 114.554 0.157 0.000 2.904 408 T HA -0.125 4.225 4.350 0.000 0.000 0.267 408 T C 1.787 176.457 174.700 -0.050 0.000 1.059 408 T CA 0.915 63.078 62.100 0.105 0.000 1.137 408 T CB -0.290 68.642 68.868 0.107 0.000 0.879 408 T HN 0.363 nan 8.240 nan 0.000 0.467 409 Q N -0.370 119.394 119.800 -0.060 0.000 2.302 409 Q HA 0.154 4.494 4.340 0.000 0.000 0.202 409 Q C 0.918 176.585 176.000 -0.554 0.000 0.936 409 Q CA 0.992 56.606 55.803 -0.314 0.000 0.886 409 Q CB 0.144 28.674 28.738 -0.347 0.000 0.986 409 Q HN 0.766 nan 8.270 nan 0.000 0.487 410 Y N -1.880 118.362 120.300 -0.098 0.000 2.448 410 Y HA 0.252 4.802 4.550 0.000 0.000 0.257 410 Y C 2.015 177.812 175.900 -0.171 0.000 1.089 410 Y CA 0.102 58.131 58.100 -0.120 0.000 1.245 410 Y CB 0.240 38.671 38.460 -0.048 0.000 1.282 410 Y HN 0.078 nan 8.280 nan 0.000 0.529 411 G N 0.718 109.467 108.800 -0.086 0.000 2.450 411 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 411 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 411 G C 1.646 176.136 174.900 -0.684 0.000 1.130 411 G CA 0.827 45.794 45.100 -0.220 0.000 0.760 411 G HN 0.278 nan 8.290 nan 0.000 0.557 412 R N -0.277 119.524 120.500 -1.166 0.000 2.159 412 R HA -0.062 4.278 4.340 0.000 0.000 0.237 412 R C 2.505 178.556 176.300 -0.414 0.000 1.131 412 R CA 1.405 56.855 56.100 -1.084 0.000 0.982 412 R CB -0.216 29.563 30.300 -0.869 0.000 0.868 412 R HN 0.493 nan 8.270 nan 0.000 0.453 413 V N -2.040 117.705 119.914 -0.282 0.000 3.647 413 V HA 0.061 4.181 4.120 0.000 0.000 0.279 413 V C 1.647 177.644 176.094 -0.162 0.000 1.314 413 V CA 0.290 62.485 62.300 -0.174 0.000 1.125 413 V CB 0.005 31.736 31.823 -0.153 0.000 0.907 413 V HN 0.067 nan 8.190 nan 0.000 0.434 414 L N 2.531 123.697 121.223 -0.095 0.000 2.043 414 L HA -0.086 4.254 4.340 0.000 0.000 0.212 414 L C 2.512 179.332 176.870 -0.083 0.000 1.075 414 L CA 2.624 57.428 54.840 -0.061 0.000 0.752 414 L CB -0.426 41.696 42.059 0.105 0.000 0.891 414 L HN 0.677 nan 8.230 nan 0.000 0.432 415 R N -1.094 119.447 120.500 0.068 0.000 2.577 415 R HA 0.197 4.537 4.340 0.000 0.000 0.344 415 R C 0.462 176.906 176.300 0.239 0.000 1.037 415 R CA -0.278 55.948 56.100 0.210 0.000 1.102 415 R CB -0.370 30.122 30.300 0.319 0.000 1.313 415 R HN 0.309 nan 8.270 nan 0.000 0.561 416 Q N 2.604 122.463 119.800 0.098 0.000 2.286 416 Q HA 0.199 4.539 4.340 0.000 0.000 0.267 416 Q C -2.096 174.013 176.000 0.182 0.000 1.028 416 Q CA -2.045 53.820 55.803 0.104 0.000 0.901 416 Q CB 0.858 29.598 28.738 0.003 0.000 1.183 416 Q HN 0.046 nan 8.270 nan 0.000 0.392 417 P HA -0.031 nan 4.420 nan 0.000 0.269 417 P C -1.287 176.013 177.300 0.001 0.000 1.215 417 P CA -0.107 62.943 63.100 -0.082 0.000 0.780 417 P CB 0.682 32.058 31.700 -0.541 0.000 0.898 418 V N 3.139 123.066 119.914 0.021 0.000 2.284 418 V HA 0.157 4.277 4.120 0.000 0.000 0.274 418 V C 0.653 176.710 176.094 -0.062 0.000 1.023 418 V CA 0.096 62.402 62.300 0.011 0.000 0.808 418 V CB 0.090 31.958 31.823 0.076 0.000 1.035 418 V HN 0.781 nan 8.190 nan 0.000 0.445 419 D N 4.083 124.449 120.400 -0.056 0.000 4.372 419 D HA -0.306 4.334 4.640 0.000 0.000 0.169 419 D C 1.342 177.626 176.300 -0.027 0.000 0.680 419 D CA 2.414 56.399 54.000 -0.025 0.000 1.152 419 D CB -0.266 40.533 40.800 -0.002 0.000 0.585 419 D HN 0.568 nan 8.370 nan 0.000 0.493 420 R N -0.145 120.367 120.500 0.019 0.000 2.468 420 R HA 0.443 4.783 4.340 0.000 0.000 0.280 420 R C -0.207 176.185 176.300 0.153 0.000 0.963 420 R CA -0.161 56.050 56.100 0.184 0.000 1.083 420 R CB 0.416 30.774 30.300 0.098 0.000 1.200 420 R HN 0.292 nan 8.270 nan 0.000 0.541 421 I N 1.213 121.717 120.570 -0.110 0.000 2.315 421 I HA 0.215 4.385 4.170 0.000 0.000 0.291 421 I C -0.578 175.174 176.117 -0.608 0.000 1.006 421 I CA -0.636 60.517 61.300 -0.245 0.000 1.265 421 I CB 0.657 38.494 38.000 -0.272 0.000 1.387 421 I HN -0.086 nan 8.210 nan 0.000 0.475 422 Y N 5.281 125.338 120.300 -0.404 0.000 2.487 422 Y HA 0.529 5.079 4.550 0.000 0.000 0.337 422 Y C -0.499 175.054 175.900 -0.578 0.000 1.076 422 Y CA -0.677 57.219 58.100 -0.340 0.000 1.115 422 Y CB 1.515 39.898 38.460 -0.128 0.000 1.235 422 Y HN 0.288 nan 8.280 nan 0.000 0.468 423 F N 1.449 121.506 119.950 0.178 0.000 2.402 423 F HA 0.701 5.228 4.527 0.000 0.000 0.355 423 F C 0.447 176.327 175.800 0.135 0.000 1.123 423 F CA -0.551 57.530 58.000 0.135 0.000 1.021 423 F CB 1.034 40.096 39.000 0.105 0.000 1.160 423 F HN 0.601 nan 8.300 nan 0.000 0.451 424 A N 2.326 125.287 122.820 0.235 0.000 3.444 424 A HA 0.955 5.275 4.320 0.000 0.000 0.189 424 A C 0.366 178.080 177.584 0.217 0.000 1.542 424 A CA -0.382 51.764 52.037 0.182 0.000 0.867 424 A CB 0.017 19.080 19.000 0.106 0.000 1.712 424 A HN 1.466 nan 8.150 nan 0.000 0.556 425 G N -2.560 106.346 108.800 0.177 0.000 2.719 425 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 0.424 175.454 174.900 0.218 0.000 1.201 425 G CA 0.594 45.806 45.100 0.187 0.000 0.768 425 G HN 1.523 nan 8.290 nan 0.000 0.629 426 T N 0.138 114.821 114.554 0.216 0.000 2.849 426 T HA -0.101 4.249 4.350 0.000 0.000 0.270 426 T C 2.131 177.033 174.700 0.336 0.000 1.066 426 T CA 2.659 64.914 62.100 0.259 0.000 1.130 426 T CB -0.183 68.833 68.868 0.247 0.000 0.864 426 T HN 0.617 nan 8.240 nan 0.000 0.481 427 E N 0.557 120.961 120.200 0.339 0.000 2.267 427 E HA -0.071 4.279 4.350 0.000 0.000 0.197 427 E C 2.203 179.059 176.600 0.426 0.000 0.998 427 E CA 1.553 58.205 56.400 0.419 0.000 0.830 427 E CB -0.235 29.673 29.700 0.347 0.000 0.751 427 E HN 0.709 nan 8.360 nan 0.000 0.491 428 T N -2.583 112.186 114.554 0.358 0.000 3.107 428 T HA 0.465 4.815 4.350 0.000 0.000 0.249 428 T C 0.751 175.690 174.700 0.398 0.000 1.096 428 T CA 0.009 62.324 62.100 0.357 0.000 1.012 428 T CB 0.176 69.235 68.868 0.318 0.000 0.977 428 T HN 0.098 nan 8.240 nan 0.000 0.527 429 A N 1.707 124.768 122.820 0.402 0.000 2.332 429 A HA 0.545 4.865 4.320 0.000 0.000 0.258 429 A C 1.486 179.343 177.584 0.456 0.000 1.087 429 A CA 0.054 52.331 52.037 0.400 0.000 0.802 429 A CB 0.393 19.590 19.000 0.329 0.000 1.042 429 A HN 0.499 nan 8.150 nan 0.000 0.489 430 T N -2.305 112.497 114.554 0.412 0.000 3.054 430 T HA 0.237 4.587 4.350 0.000 0.000 0.255 430 T C 0.253 175.066 174.700 0.189 0.000 1.035 430 T CA 0.652 62.952 62.100 0.333 0.000 0.941 430 T CB -0.409 68.595 68.868 0.226 0.000 1.026 430 T HN 0.750 nan 8.240 nan 0.000 0.533 431 H N -1.103 118.003 119.070 0.059 0.000 2.934 431 H HA 0.282 4.839 4.556 0.000 0.000 0.340 431 H C -0.993 174.365 175.328 0.050 0.000 1.008 431 H CA -1.199 54.805 56.048 -0.073 0.000 1.317 431 H CB 0.929 30.703 29.762 0.021 0.000 1.670 431 H HN 0.304 nan 8.280 nan 0.000 0.516 432 W N 2.200 123.294 121.300 -0.344 0.000 5.538 432 W HA -0.252 4.408 4.660 0.000 0.000 0.377 432 W C 0.473 176.957 176.519 -0.059 0.000 1.406 432 W CA 0.882 57.974 57.345 -0.422 0.000 0.940 432 W CB -1.648 27.461 29.460 -0.584 0.000 2.536 432 W HN 0.385 nan 8.180 nan 0.000 1.504 433 S N 0.491 116.259 115.700 0.114 0.000 2.558 433 S HA 0.364 4.834 4.470 0.000 0.000 0.293 433 S C 1.407 176.254 174.600 0.412 0.000 1.292 433 S CA 1.768 60.145 58.200 0.294 0.000 1.063 433 S CB 0.716 64.159 63.200 0.406 0.000 0.831 433 S HN 1.408 nan 8.310 nan 0.000 0.499 434 G N 3.028 112.122 108.800 0.491 0.000 2.213 434 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 434 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 434 G C -0.197 174.809 174.900 0.177 0.000 0.991 434 G CA 0.289 45.666 45.100 0.462 0.000 0.629 434 G HN 0.682 nan 8.290 nan 0.000 0.517 435 Y N -0.562 119.854 120.300 0.193 0.000 2.621 435 Y HA 0.712 5.262 4.550 0.000 0.000 0.334 435 Y C 1.962 177.897 175.900 0.059 0.000 1.074 435 Y CA -0.762 57.395 58.100 0.094 0.000 1.149 435 Y CB 0.854 39.350 38.460 0.061 0.000 1.302 435 Y HN -0.030 nan 8.280 nan 0.000 0.501 436 M N -0.094 119.609 119.600 0.171 0.000 2.149 436 M HA -0.217 4.263 4.480 0.000 0.000 0.261 436 M C 1.855 178.212 176.300 0.094 0.000 1.064 436 M CA 2.013 57.379 55.300 0.110 0.000 1.102 436 M CB -0.243 32.415 32.600 0.096 0.000 1.369 436 M HN 0.793 nan 8.290 nan 0.000 0.408 437 E N 0.671 120.899 120.200 0.047 0.000 2.049 437 E HA -0.159 4.191 4.350 0.000 0.000 0.198 437 E C 1.949 178.603 176.600 0.091 0.000 1.007 437 E CA 2.108 58.500 56.400 -0.013 0.000 0.809 437 E CB -0.688 28.863 29.700 -0.248 0.000 0.749 437 E HN 0.433 nan 8.360 nan 0.000 0.450 438 G N 0.022 108.932 108.800 0.184 0.000 2.422 438 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 438 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 438 G C 1.712 176.727 174.900 0.192 0.000 1.146 438 G CA 1.107 46.342 45.100 0.224 0.000 0.769 438 G HN 0.477 nan 8.290 nan 0.000 0.547 439 A N 0.255 123.176 122.820 0.168 0.000 1.908 439 A HA 0.033 4.353 4.320 0.000 0.000 0.218 439 A C 2.609 180.253 177.584 0.100 0.000 1.181 439 A CA 1.927 54.045 52.037 0.135 0.000 0.627 439 A CB -0.631 18.436 19.000 0.112 0.000 0.818 439 A HN 0.271 nan 8.150 nan 0.000 0.445 440 V N 0.135 120.098 119.914 0.082 0.000 2.343 440 V HA -0.264 3.856 4.120 0.000 0.000 0.247 440 V C 2.542 178.672 176.094 0.060 0.000 1.051 440 V CA 2.219 64.553 62.300 0.056 0.000 1.036 440 V CB -0.774 31.073 31.823 0.041 0.000 0.654 440 V HN 0.761 nan 8.190 nan 0.000 0.451 441 E N 0.576 120.831 120.200 0.092 0.000 2.058 441 E HA -0.267 4.083 4.350 0.000 0.000 0.194 441 E C 2.221 178.860 176.600 0.065 0.000 0.997 441 E CA 1.733 58.196 56.400 0.105 0.000 0.801 441 E CB -0.187 29.624 29.700 0.185 0.000 0.746 441 E HN 0.545 nan 8.360 nan 0.000 0.450 442 A N 0.651 123.533 122.820 0.103 0.000 1.930 442 A HA -0.031 4.289 4.320 0.000 0.000 0.217 442 A C 2.397 180.000 177.584 0.032 0.000 1.175 442 A CA 1.581 53.670 52.037 0.086 0.000 0.627 442 A CB -0.940 18.160 19.000 0.167 0.000 0.815 442 A HN 0.449 nan 8.150 nan 0.000 0.443 443 G N -0.375 108.448 108.800 0.039 0.000 2.402 443 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 443 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 443 G C 1.437 176.320 174.900 -0.029 0.000 1.162 443 G CA 0.930 46.039 45.100 0.015 0.000 0.777 443 G HN 0.635 nan 8.290 nan 0.000 0.539 444 E N -0.198 119.981 120.200 -0.036 0.000 2.072 444 E HA -0.078 4.272 4.350 0.000 0.000 0.191 444 E C 2.585 179.104 176.600 -0.134 0.000 0.985 444 E CA 0.299 56.660 56.400 -0.066 0.000 0.801 444 E CB -0.103 29.573 29.700 -0.040 0.000 0.750 444 E HN 0.187 nan 8.360 nan 0.000 0.452 445 R N 1.266 121.649 120.500 -0.195 0.000 2.075 445 R HA -0.087 4.253 4.340 0.000 0.000 0.232 445 R C 2.099 178.215 176.300 -0.307 0.000 1.126 445 R CA 1.499 57.363 56.100 -0.393 0.000 0.963 445 R CB -0.372 29.518 30.300 -0.684 0.000 0.858 445 R HN 0.147 nan 8.270 nan 0.000 0.435 446 A N 0.889 123.607 122.820 -0.170 0.000 1.902 446 A HA -0.070 4.250 4.320 0.000 0.000 0.217 446 A C 2.439 179.912 177.584 -0.185 0.000 1.181 446 A CA 1.875 53.850 52.037 -0.103 0.000 0.623 446 A CB -0.786 18.216 19.000 0.003 0.000 0.818 446 A HN 0.501 nan 8.150 nan 0.000 0.443 447 A N -0.171 122.558 122.820 -0.153 0.000 1.908 447 A HA -0.205 4.115 4.320 0.000 0.000 0.218 447 A C 2.255 179.713 177.584 -0.210 0.000 1.181 447 A CA 1.655 53.593 52.037 -0.166 0.000 0.627 447 A CB -0.482 18.456 19.000 -0.103 0.000 0.818 447 A HN 0.559 nan 8.150 nan 0.000 0.445 448 R N -0.586 119.796 120.500 -0.197 0.000 2.115 448 R HA -0.075 4.265 4.340 0.000 0.000 0.226 448 R C 2.037 178.214 176.300 -0.204 0.000 1.100 448 R CA 1.214 57.205 56.100 -0.181 0.000 0.980 448 R CB -0.269 29.931 30.300 -0.166 0.000 0.875 448 R HN 0.683 nan 8.270 nan 0.000 0.445 449 E N 0.713 120.752 120.200 -0.269 0.000 2.085 449 E HA -0.201 4.149 4.350 0.000 0.000 0.194 449 E C 1.951 178.234 176.600 -0.529 0.000 0.994 449 E CA 1.161 57.389 56.400 -0.287 0.000 0.801 449 E CB -0.088 29.469 29.700 -0.239 0.000 0.743 449 E HN 0.335 nan 8.360 nan 0.000 0.453 450 I N 0.833 120.961 120.570 -0.736 0.000 2.252 450 I HA -0.268 3.902 4.170 0.000 0.000 0.245 450 I C 2.303 178.103 176.117 -0.529 0.000 1.102 450 I CA 0.826 61.600 61.300 -0.876 0.000 1.385 450 I CB -0.155 37.383 38.000 -0.770 0.000 1.064 450 I HN 0.117 nan 8.210 nan 0.000 0.414 451 L N -0.007 121.029 121.223 -0.313 0.000 2.079 451 L HA -0.293 4.047 4.340 0.000 0.000 0.210 451 L C 2.723 179.515 176.870 -0.129 0.000 1.081 451 L CA 1.665 56.398 54.840 -0.179 0.000 0.752 451 L CB -0.914 41.078 42.059 -0.113 0.000 0.896 451 L HN 0.372 nan 8.230 nan 0.000 0.433 452 H N 0.054 119.011 119.070 -0.189 0.000 2.357 452 H HA -0.094 4.462 4.556 0.000 0.000 0.301 452 H C 2.123 177.387 175.328 -0.107 0.000 1.082 452 H CA 1.405 57.383 56.048 -0.117 0.000 1.342 452 H CB 0.041 29.753 29.762 -0.084 0.000 1.389 452 H HN 0.249 nan 8.280 nan 0.000 0.511 453 A N 0.553 123.172 122.820 -0.336 0.000 1.978 453 A HA -0.167 4.153 4.320 0.000 0.000 0.220 453 A C 2.280 179.747 177.584 -0.195 0.000 1.170 453 A CA 1.861 53.723 52.037 -0.291 0.000 0.636 453 A CB -0.654 18.158 19.000 -0.312 0.000 0.810 453 A HN 0.572 nan 8.150 nan 0.000 0.448 454 M N -1.339 118.139 119.600 -0.203 0.000 2.618 454 M HA 0.162 4.642 4.480 0.000 0.000 0.240 454 M C 1.300 177.556 176.300 -0.074 0.000 1.123 454 M CA 0.742 56.000 55.300 -0.069 0.000 1.060 454 M CB 0.153 32.722 32.600 -0.052 0.000 1.535 454 M HN 0.617 nan 8.290 nan 0.000 0.507 455 G N 1.219 109.936 108.800 -0.139 0.000 2.147 455 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 455 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 455 G C 0.800 175.671 174.900 -0.048 0.000 1.005 455 G CA 0.561 45.601 45.100 -0.100 0.000 0.713 455 G HN 0.479 nan 8.290 nan 0.000 0.515 456 K N -0.549 119.822 120.400 -0.048 0.000 2.262 456 K HA 0.374 4.694 4.320 0.000 0.000 0.200 456 K C 1.311 177.910 176.600 -0.002 0.000 1.049 456 K CA 1.219 57.491 56.287 -0.025 0.000 0.979 456 K CB 0.316 32.794 32.500 -0.037 0.000 0.773 456 K HN 0.804 nan 8.250 nan 0.000 0.474 457 I N -2.007 118.577 120.570 0.024 0.000 2.865 457 I HA 0.483 4.653 4.170 0.000 0.000 0.302 457 I C -2.995 173.206 176.117 0.140 0.000 1.140 457 I CA -2.960 58.373 61.300 0.054 0.000 1.021 457 I CB 2.422 40.438 38.000 0.027 0.000 1.233 457 I HN -0.249 nan 8.210 nan 0.000 0.427 458 P HA 0.150 nan 4.420 nan 0.000 0.276 458 P C 0.199 177.523 177.300 0.040 0.000 1.261 458 P CA -0.059 63.120 63.100 0.132 0.000 0.800 458 P CB 1.249 32.988 31.700 0.065 0.000 1.066 459 E N 0.651 120.791 120.200 -0.099 0.000 2.085 459 E HA -0.228 4.122 4.350 0.000 0.000 0.194 459 E C 1.153 177.676 176.600 -0.129 0.000 0.994 459 E CA 1.592 57.760 56.400 -0.386 0.000 0.801 459 E CB -0.195 29.318 29.700 -0.312 0.000 0.743 459 E HN 0.486 nan 8.360 nan 0.000 0.453 460 D N -0.265 120.116 120.400 -0.032 0.000 2.378 460 D HA -0.168 4.472 4.640 0.000 0.000 0.222 460 D C 0.841 177.165 176.300 0.040 0.000 0.980 460 D CA 0.637 54.650 54.000 0.021 0.000 0.907 460 D CB -0.129 40.684 40.800 0.022 0.000 0.899 460 D HN 0.358 nan 8.370 nan 0.000 0.527 461 E N -0.137 120.071 120.200 0.013 0.000 2.474 461 E HA 0.155 4.505 4.350 0.000 0.000 0.195 461 E C 1.933 178.525 176.600 -0.013 0.000 1.039 461 E CA -0.302 56.106 56.400 0.014 0.000 0.881 461 E CB 0.390 30.094 29.700 0.007 0.000 0.970 461 E HN 0.330 nan 8.360 nan 0.000 0.486 462 I N -0.082 120.472 120.570 -0.028 0.000 2.202 462 I HA -0.158 4.012 4.170 0.000 0.000 0.242 462 I C 0.460 176.425 176.117 -0.253 0.000 1.091 462 I CA 1.015 62.228 61.300 -0.145 0.000 1.368 462 I CB 0.103 38.014 38.000 -0.148 0.000 1.058 462 I HN 0.093 nan 8.210 nan 0.000 0.410 463 W N 1.632 122.931 121.300 -0.003 0.000 2.361 463 W HA 0.485 5.145 4.660 0.000 0.000 0.309 463 W C 0.103 176.630 176.519 0.012 0.000 1.122 463 W CA -0.220 57.135 57.345 0.017 0.000 1.208 463 W CB 0.614 30.086 29.460 0.020 0.000 1.246 463 W HN -0.045 nan 8.180 nan 0.000 0.490 464 Q N 2.796 122.710 119.800 0.189 0.000 2.321 464 Q HA 0.436 4.776 4.340 0.000 0.000 0.270 464 Q C 0.005 176.080 176.000 0.125 0.000 1.032 464 Q CA -0.553 55.320 55.803 0.117 0.000 0.784 464 Q CB 1.711 30.481 28.738 0.053 0.000 1.264 464 Q HN 0.537 nan 8.270 nan 0.000 0.448 465 S N 2.492 118.253 115.700 0.102 0.000 2.600 465 S HA 0.309 4.779 4.470 0.000 0.000 0.265 465 S C -0.199 174.447 174.600 0.076 0.000 1.325 465 S CA -0.526 57.727 58.200 0.089 0.000 1.002 465 S CB 1.351 64.587 63.200 0.061 0.000 0.921 465 S HN 0.688 nan 8.310 nan 0.000 0.554 466 E N 0.900 121.148 120.200 0.079 0.000 2.199 466 E HA 0.576 4.926 4.350 0.000 0.000 0.265 466 E C -2.808 173.825 176.600 0.055 0.000 0.882 466 E CA -2.168 54.272 56.400 0.067 0.000 0.759 466 E CB 1.036 30.785 29.700 0.081 0.000 1.148 466 E HN 0.532 nan 8.360 nan 0.000 0.412 467 P HA 0.063 nan 4.420 nan 0.000 0.268 467 P C -0.801 176.520 177.300 0.034 0.000 1.205 467 P CA -0.166 62.953 63.100 0.032 0.000 0.771 467 P CB 0.512 32.227 31.700 0.025 0.000 0.858 468 E N 1.738 121.957 120.200 0.031 0.000 2.414 468 E HA 0.058 4.408 4.350 0.000 0.000 0.263 468 E C -0.067 176.545 176.600 0.020 0.000 1.000 468 E CA -0.210 56.207 56.400 0.028 0.000 0.914 468 E CB 0.358 30.073 29.700 0.025 0.000 0.948 468 E HN 0.365 nan 8.360 nan 0.000 0.444 469 S N 2.965 118.674 115.700 0.015 0.000 2.563 469 S HA -0.062 4.408 4.470 0.000 0.000 0.294 469 S C 1.163 175.768 174.600 0.008 0.000 1.279 469 S CA -0.050 58.155 58.200 0.009 0.000 1.069 469 S CB 0.756 63.956 63.200 -0.001 0.000 0.828 469 S HN 0.552 nan 8.310 nan 0.000 0.497 470 V N 1.915 121.835 119.914 0.010 0.000 2.951 470 V HA 0.079 4.199 4.120 0.000 0.000 0.255 470 V C 1.405 177.503 176.094 0.007 0.000 1.088 470 V CA 1.420 63.726 62.300 0.009 0.000 1.109 470 V CB -0.499 31.330 31.823 0.010 0.000 0.724 470 V HN 0.811 nan 8.190 nan 0.000 0.471 471 D N 0.988 121.392 120.400 0.007 0.000 2.271 471 D HA 0.107 4.747 4.640 0.000 0.000 0.206 471 D C 0.772 177.068 176.300 -0.005 0.000 0.967 471 D CA 1.062 55.065 54.000 0.005 0.000 0.867 471 D CB 0.872 41.679 40.800 0.012 0.000 0.960 471 D HN 0.518 nan 8.370 nan 0.000 0.509 472 V N 3.608 123.514 119.914 -0.013 0.000 2.384 472 V HA 0.201 4.322 4.120 0.000 0.000 0.257 472 V C -2.382 173.699 176.094 -0.021 0.000 0.969 472 V CA -1.213 61.070 62.300 -0.028 0.000 0.910 472 V CB 1.332 33.121 31.823 -0.056 0.000 1.150 472 V HN -0.040 nan 8.190 nan 0.000 0.481 473 P HA 0.464 nan 4.420 nan 0.000 0.276 473 P C -0.483 176.816 177.300 -0.003 0.000 1.244 473 P CA -0.163 62.936 63.100 -0.003 0.000 0.801 473 P CB 1.815 33.515 31.700 0.001 0.000 1.006 474 A N 2.431 125.255 122.820 0.006 0.000 2.260 474 A HA 0.316 4.636 4.320 0.000 0.000 0.314 474 A C 0.219 177.808 177.584 0.009 0.000 1.257 474 A CA -0.564 51.480 52.037 0.012 0.000 0.871 474 A CB 0.113 19.131 19.000 0.031 0.000 1.166 474 A HN 0.521 nan 8.150 nan 0.000 0.522 475 Q N 2.879 122.682 119.800 0.005 0.000 2.340 475 Q HA 0.309 4.649 4.340 0.000 0.000 0.249 475 Q C -2.092 173.911 176.000 0.004 0.000 0.957 475 Q CA -1.644 54.161 55.803 0.004 0.000 0.882 475 Q CB 0.701 29.439 28.738 0.001 0.000 1.235 475 Q HN 0.559 nan 8.270 nan 0.000 0.439 476 P HA 0.074 nan 4.420 nan 0.000 0.272 476 P C -0.676 176.621 177.300 -0.004 0.000 1.223 476 P CA -0.053 63.045 63.100 -0.003 0.000 0.784 476 P CB 0.657 32.354 31.700 -0.004 0.000 0.923 477 I N 2.120 122.683 120.570 -0.011 0.000 2.325 477 I HA 0.201 4.371 4.170 0.000 0.000 0.291 477 I C 1.154 177.263 176.117 -0.014 0.000 1.019 477 I CA 0.077 61.370 61.300 -0.012 0.000 1.302 477 I CB 0.266 38.252 38.000 -0.022 0.000 1.401 477 I HN 0.406 nan 8.210 nan 0.000 0.485 478 T N 1.948 116.499 114.554 -0.005 0.000 2.924 478 T HA 0.816 5.166 4.350 0.000 0.000 0.291 478 T C -0.020 174.678 174.700 -0.004 0.000 1.045 478 T CA -0.675 61.423 62.100 -0.004 0.000 1.015 478 T CB 2.305 71.177 68.868 0.006 0.000 1.103 478 T HN 0.648 nan 8.240 nan 0.000 0.496 479 T N -1.384 113.166 114.554 -0.007 0.000 2.916 479 T HA 0.747 5.097 4.350 0.000 0.000 0.292 479 T C 0.214 174.923 174.700 0.014 0.000 1.064 479 T CA -0.688 61.405 62.100 -0.012 0.000 1.011 479 T CB 1.330 70.167 68.868 -0.052 0.000 1.152 479 T HN 1.041 nan 8.240 nan 0.000 0.510 480 T N -0.683 113.887 114.554 0.026 0.000 2.902 480 T HA 0.428 4.778 4.350 0.000 0.000 0.280 480 T C 0.839 175.599 174.700 0.099 0.000 0.992 480 T CA -0.850 61.296 62.100 0.078 0.000 1.015 480 T CB 0.712 69.631 68.868 0.085 0.000 1.044 480 T HN 0.522 nan 8.240 nan 0.000 0.520 481 F N 0.867 120.840 119.950 0.040 0.000 2.120 481 F HA -0.054 4.473 4.527 0.000 0.000 0.300 481 F C 1.904 177.770 175.800 0.110 0.000 1.095 481 F CA 1.520 59.581 58.000 0.102 0.000 1.249 481 F CB -0.448 38.616 39.000 0.107 0.000 0.995 481 F HN 0.510 nan 8.300 nan 0.000 0.480 482 L N -0.292 121.026 121.223 0.158 0.000 2.109 482 L HA -0.170 4.170 4.340 0.000 0.000 0.207 482 L C 2.345 179.208 176.870 -0.012 0.000 1.086 482 L CA 1.423 56.306 54.840 0.071 0.000 0.760 482 L CB -0.714 41.428 42.059 0.138 0.000 0.910 482 L HN 0.168 nan 8.230 nan 0.000 0.437 483 E N -0.023 120.172 120.200 -0.008 0.000 2.085 483 E HA -0.221 4.129 4.350 0.000 0.000 0.194 483 E C 2.334 178.829 176.600 -0.174 0.000 0.994 483 E CA 1.071 57.437 56.400 -0.057 0.000 0.801 483 E CB 0.006 29.682 29.700 -0.041 0.000 0.743 483 E HN 0.397 nan 8.360 nan 0.000 0.453 484 R N -0.377 119.954 120.500 -0.282 0.000 2.092 484 R HA -0.057 4.283 4.340 0.000 0.000 0.231 484 R C 1.737 177.650 176.300 -0.646 0.000 1.119 484 R CA 1.005 56.798 56.100 -0.511 0.000 0.970 484 R CB 0.001 29.885 30.300 -0.694 0.000 0.864 484 R HN 0.312 nan 8.270 nan 0.000 0.440 485 H N -0.724 118.142 119.070 -0.340 0.000 2.874 485 H HA 0.223 4.779 4.556 0.000 0.000 0.264 485 H C 0.495 175.702 175.328 -0.203 0.000 1.007 485 H CA -0.194 55.649 56.048 -0.343 0.000 1.207 485 H CB 0.466 29.847 29.762 -0.634 0.000 1.487 485 H HN 0.006 nan 8.280 nan 0.000 0.505 486 L N 4.372 125.558 121.223 -0.061 0.000 2.514 486 L HA 0.037 4.377 4.340 0.000 0.000 0.280 486 L C -1.630 175.209 176.870 -0.051 0.000 1.223 486 L CA -1.298 53.530 54.840 -0.019 0.000 0.864 486 L CB 0.297 42.377 42.059 0.036 0.000 1.118 486 L HN 0.002 nan 8.230 nan 0.000 0.494 487 P HA 0.111 nan 4.420 nan 0.000 0.274 487 P C -0.612 176.623 177.300 -0.109 0.000 1.246 487 P CA -0.574 62.480 63.100 -0.078 0.000 0.795 487 P CB 1.018 32.673 31.700 -0.075 0.000 1.006 488 S N 0.009 115.623 115.700 -0.143 0.000 2.626 488 S HA 0.094 4.564 4.470 0.000 0.000 0.257 488 S C 1.493 175.935 174.600 -0.263 0.000 1.288 488 S CA -0.536 57.549 58.200 -0.191 0.000 0.980 488 S CB -0.311 62.768 63.200 -0.202 0.000 0.975 488 S HN 0.213 nan 8.310 nan 0.000 0.577 489 V N 2.173 121.863 119.914 -0.374 0.000 2.295 489 V HA -0.049 4.071 4.120 0.000 0.000 0.246 489 V C -0.588 175.080 176.094 -0.710 0.000 1.049 489 V CA 1.771 63.778 62.300 -0.488 0.000 1.024 489 V CB -1.837 29.703 31.823 -0.471 0.000 0.648 489 V HN 0.782 nan 8.190 nan 0.000 0.447 490 P HA -0.075 nan 4.420 nan 0.000 0.221 490 P C 1.727 178.803 177.300 -0.373 0.000 1.150 490 P CA 1.785 64.399 63.100 -0.810 0.000 0.800 490 P CB -0.254 31.047 31.700 -0.664 0.000 0.787 491 G N 0.763 109.388 108.800 -0.292 0.000 2.418 491 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 491 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 491 G C 1.488 176.299 174.900 -0.147 0.000 1.158 491 G CA 0.555 45.552 45.100 -0.171 0.000 0.771 491 G HN 0.241 nan 8.290 nan 0.000 0.545 492 L N 0.433 121.555 121.223 -0.169 0.000 2.046 492 L HA 0.110 4.450 4.340 0.000 0.000 0.208 492 L C 2.661 179.461 176.870 -0.117 0.000 1.077 492 L CA 1.333 56.100 54.840 -0.122 0.000 0.747 492 L CB -0.358 41.631 42.059 -0.116 0.000 0.896 492 L HN 0.205 nan 8.230 nan 0.000 0.432 493 L N -1.047 120.075 121.223 -0.168 0.000 2.093 493 L HA -0.172 4.168 4.340 0.000 0.000 0.208 493 L C 2.772 179.593 176.870 -0.082 0.000 1.085 493 L CA 1.110 55.875 54.840 -0.125 0.000 0.755 493 L CB -0.498 41.461 42.059 -0.168 0.000 0.904 493 L HN 0.226 nan 8.230 nan 0.000 0.435 494 R N -0.477 119.967 120.500 -0.094 0.000 2.081 494 R HA -0.168 4.172 4.340 0.000 0.000 0.235 494 R C 2.204 178.478 176.300 -0.043 0.000 1.131 494 R CA 1.098 57.164 56.100 -0.058 0.000 0.960 494 R CB -0.369 29.896 30.300 -0.059 0.000 0.856 494 R HN 0.165 nan 8.270 nan 0.000 0.436 495 L N 0.910 122.103 121.223 -0.049 0.000 2.012 495 L HA -0.196 4.144 4.340 0.000 0.000 0.210 495 L C 2.216 179.070 176.870 -0.027 0.000 1.073 495 L CA 1.646 56.465 54.840 -0.035 0.000 0.748 495 L CB -0.735 41.302 42.059 -0.037 0.000 0.891 495 L HN 0.192 nan 8.230 nan 0.000 0.431 496 I N -1.065 119.487 120.570 -0.031 0.000 2.179 496 I HA -0.247 3.923 4.170 0.000 0.000 0.242 496 I C 2.530 178.638 176.117 -0.014 0.000 1.088 496 I CA 1.386 62.674 61.300 -0.020 0.000 1.357 496 I CB -0.948 37.039 38.000 -0.022 0.000 1.051 496 I HN 0.341 nan 8.210 nan 0.000 0.409 497 G N 1.215 110.006 108.800 -0.016 0.000 2.476 497 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 497 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 497 G C 1.697 176.593 174.900 -0.007 0.000 1.164 497 G CA 0.748 45.844 45.100 -0.008 0.000 0.768 497 G HN 0.282 nan 8.290 nan 0.000 0.560 498 L N 0.478 121.695 121.223 -0.010 0.000 2.046 498 L HA -0.085 4.255 4.340 0.000 0.000 0.208 498 L C 3.198 180.064 176.870 -0.006 0.000 1.077 498 L CA 1.616 56.451 54.840 -0.008 0.000 0.747 498 L CB -0.928 41.125 42.059 -0.010 0.000 0.896 498 L HN 0.206 nan 8.230 nan 0.000 0.432 499 T N -1.497 113.052 114.554 -0.007 0.000 2.788 499 T HA -0.157 4.193 4.350 0.000 0.000 0.268 499 T C 1.831 176.530 174.700 -0.003 0.000 1.044 499 T CA 1.789 63.887 62.100 -0.005 0.000 1.139 499 T CB -0.350 68.515 68.868 -0.005 0.000 0.867 499 T HN 0.341 nan 8.240 nan 0.000 0.454 500 T N 1.361 115.914 114.554 -0.002 0.000 2.951 500 T HA 0.194 4.544 4.350 0.000 0.000 0.268 500 T C 0.977 175.678 174.700 0.000 0.000 1.073 500 T CA 0.634 62.734 62.100 0.000 0.000 1.134 500 T CB -0.115 68.754 68.868 0.001 0.000 0.884 500 T HN 0.330 nan 8.240 nan 0.000 0.479 501 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 61.300 61.300 0.000 0.000 1.566 501 I CB 0.000 38.000 38.000 0.000 0.000 1.214 501 I HN 0.000 nan 8.210 nan 0.000 0.494