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 3o3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.833 174.900 -0.112 0.000 0.946 1 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 2 S N -0.518 115.060 115.700 -0.203 0.000 2.601 2 S HA 0.650 5.125 4.470 0.009 0.000 0.271 2 S C -0.508 173.828 174.600 -0.440 0.000 1.305 2 S CA -0.360 57.735 58.200 -0.174 0.000 1.022 2 S CB 0.338 63.478 63.200 -0.100 0.000 0.940 2 S HN 0.572 nan 8.310 nan 0.000 0.525 3 H N 0.756 119.826 119.070 0.001 0.000 2.895 3 H HA 0.551 5.112 4.556 0.009 0.000 0.373 3 H C -0.656 174.663 175.328 -0.014 0.000 1.174 3 H CA -0.609 55.414 56.048 -0.040 0.000 1.144 3 H CB 1.853 31.516 29.762 -0.164 0.000 1.793 3 H HN 0.742 nan 8.280 nan 0.000 0.551 4 S N 1.568 117.358 115.700 0.151 0.000 2.570 4 S HA 0.639 5.114 4.470 0.009 0.000 0.286 4 S C -0.523 174.169 174.600 0.155 0.000 1.099 4 S CA -0.932 57.347 58.200 0.131 0.000 0.913 4 S CB 2.552 65.812 63.200 0.099 0.000 1.085 4 S HN 0.613 nan 8.310 nan 0.000 0.480 5 M N 2.740 122.439 119.600 0.165 0.000 2.321 5 M HA 0.629 5.115 4.480 0.009 0.000 0.315 5 M C -1.468 174.907 176.300 0.125 0.000 1.052 5 M CA -0.389 55.023 55.300 0.186 0.000 0.936 5 M CB 1.451 34.182 32.600 0.219 0.000 1.639 5 M HN 0.783 nan 8.290 nan 0.000 0.433 6 R N 3.743 124.249 120.500 0.011 0.000 2.651 6 R HA 0.420 4.765 4.340 0.009 0.000 0.278 6 R C -2.132 173.840 176.300 -0.547 0.000 1.010 6 R CA -0.582 55.364 56.100 -0.256 0.000 0.896 6 R CB 1.980 32.018 30.300 -0.437 0.000 1.211 6 R HN 0.763 nan 8.270 nan 0.000 0.456 7 Y N 1.404 121.357 120.300 -0.579 0.000 2.377 7 Y HA 0.496 5.052 4.550 0.009 0.000 0.339 7 Y C -0.305 174.903 175.900 -1.153 0.000 1.011 7 Y CA -0.582 57.047 58.100 -0.786 0.000 1.093 7 Y CB 1.648 39.625 38.460 -0.804 0.000 1.201 7 Y HN 0.381 nan 8.280 nan 0.000 0.455 8 F N 3.541 123.109 119.950 -0.636 0.000 2.529 8 F HA 0.577 5.110 4.527 0.009 0.000 0.320 8 F C -1.178 174.197 175.800 -0.708 0.000 1.118 8 F CA -1.027 56.696 58.000 -0.462 0.000 0.915 8 F CB 1.243 40.118 39.000 -0.209 0.000 1.161 8 F HN 0.220 nan 8.300 nan 0.000 0.445 9 F N 0.628 120.660 119.950 0.137 0.000 2.547 9 F HA 0.635 5.167 4.527 0.009 0.000 0.316 9 F C -0.221 175.646 175.800 0.111 0.000 1.121 9 F CA -0.868 57.178 58.000 0.076 0.000 0.911 9 F CB 2.435 41.597 39.000 0.270 0.000 1.179 9 F HN 0.208 nan 8.300 nan 0.000 0.443 10 T N 1.377 116.019 114.554 0.147 0.000 2.841 10 T HA 0.478 4.833 4.350 0.009 0.000 0.285 10 T C -0.953 173.849 174.700 0.169 0.000 0.991 10 T CA -0.770 61.402 62.100 0.120 0.000 0.966 10 T CB 1.697 70.584 68.868 0.032 0.000 0.962 10 T HN 0.520 nan 8.240 nan 0.000 0.438 11 S N 2.295 118.107 115.700 0.187 0.000 2.502 11 S HA 0.738 5.213 4.470 0.009 0.000 0.304 11 S C -0.918 173.767 174.600 0.141 0.000 1.097 11 S CA -0.531 57.821 58.200 0.254 0.000 1.045 11 S CB 0.739 64.141 63.200 0.337 0.000 1.019 11 S HN 0.489 nan 8.310 nan 0.000 0.481 12 V N 4.712 124.709 119.914 0.138 0.000 2.443 12 V HA 0.468 4.593 4.120 0.009 0.000 0.293 12 V C 0.187 176.340 176.094 0.098 0.000 1.021 12 V CA -0.910 61.447 62.300 0.094 0.000 0.848 12 V CB 1.566 33.422 31.823 0.054 0.000 0.998 12 V HN 0.987 nan 8.190 nan 0.000 0.424 13 S N 4.986 120.748 115.700 0.104 0.000 2.576 13 S HA 0.524 4.999 4.470 0.009 0.000 0.276 13 S C 0.097 174.733 174.600 0.060 0.000 1.339 13 S CA -0.672 57.585 58.200 0.096 0.000 1.039 13 S CB 0.482 63.758 63.200 0.126 0.000 0.902 13 S HN 0.862 nan 8.310 nan 0.000 0.516 14 R N 0.307 120.839 120.500 0.054 0.000 2.639 14 R HA 0.369 4.714 4.340 0.009 0.000 0.273 14 R C -3.383 172.937 176.300 0.034 0.000 1.732 14 R CA -1.733 54.387 56.100 0.034 0.000 1.586 14 R CB 0.101 30.419 30.300 0.029 0.000 1.263 14 R HN 0.348 nan 8.270 nan 0.000 0.615 15 P HA 0.024 nan 4.420 nan 0.000 0.263 15 P C 0.799 178.115 177.300 0.027 0.000 1.195 15 P CA 1.061 64.184 63.100 0.038 0.000 0.762 15 P CB 0.861 32.589 31.700 0.046 0.000 0.799 16 G N 3.219 112.034 108.800 0.025 0.000 2.198 16 G HA2 -0.318 3.648 3.960 0.009 0.000 0.260 16 G HA3 -0.318 3.648 3.960 0.009 0.000 0.260 16 G C 0.587 175.497 174.900 0.017 0.000 1.025 16 G CA -0.077 45.035 45.100 0.019 0.000 0.769 16 G HN 0.605 nan 8.290 nan 0.000 0.507 17 R N -0.947 119.565 120.500 0.020 0.000 2.582 17 R HA 0.488 4.833 4.340 0.009 0.000 0.453 17 R C 0.940 177.254 176.300 0.022 0.000 0.969 17 R CA 0.442 56.552 56.100 0.018 0.000 1.113 17 R CB 0.704 31.013 30.300 0.014 0.000 1.507 17 R HN 1.539 nan 8.270 nan 0.000 0.587 18 G N 0.560 109.375 108.800 0.026 0.000 2.373 18 G HA2 -0.156 3.809 3.960 0.009 0.000 0.634 18 G HA3 -0.156 3.809 3.960 0.009 0.000 0.634 18 G C -1.127 173.797 174.900 0.039 0.000 1.267 18 G CA -0.979 44.139 45.100 0.031 0.000 1.008 18 G HN -0.001 nan 8.290 nan 0.000 0.497 19 E N 0.614 120.841 120.200 0.046 0.000 2.369 19 E HA 0.492 4.848 4.350 0.009 0.000 0.255 19 E C -1.969 174.677 176.600 0.076 0.000 1.172 19 E CA -1.371 55.063 56.400 0.057 0.000 0.932 19 E CB 0.157 29.891 29.700 0.056 0.000 1.040 19 E HN 0.259 nan 8.360 nan 0.000 0.454 20 P HA 0.077 nan 4.420 nan 0.000 0.269 20 P C -0.417 176.980 177.300 0.161 0.000 1.209 20 P CA -0.048 63.126 63.100 0.123 0.000 0.776 20 P CB 0.448 32.235 31.700 0.145 0.000 0.876 21 R N 3.181 123.772 120.500 0.152 0.000 2.298 21 R HA 0.398 4.743 4.340 0.009 0.000 0.310 21 R C -1.420 175.038 176.300 0.264 0.000 1.068 21 R CA -0.039 56.160 56.100 0.164 0.000 0.957 21 R CB -0.631 29.725 30.300 0.093 0.000 1.003 21 R HN 0.383 nan 8.270 nan 0.000 0.454 22 F N 5.977 126.013 119.950 0.144 0.000 2.493 22 F HA 0.582 5.115 4.527 0.009 0.000 0.329 22 F C -1.275 174.653 175.800 0.213 0.000 1.126 22 F CA -1.001 57.132 58.000 0.220 0.000 0.937 22 F CB 1.003 40.174 39.000 0.286 0.000 1.146 22 F HN 0.445 nan 8.300 nan 0.000 0.442 23 I N 5.635 125.971 120.570 -0.391 0.000 2.465 23 I HA 0.702 4.877 4.170 0.009 0.000 0.291 23 I C -0.720 175.045 176.117 -0.586 0.000 1.014 23 I CA -0.771 60.304 61.300 -0.375 0.000 1.093 23 I CB 1.950 39.854 38.000 -0.159 0.000 1.267 23 I HN 0.784 nan 8.210 nan 0.000 0.431 24 A N 6.039 128.623 122.820 -0.393 0.000 2.365 24 A HA 0.929 5.255 4.320 0.009 0.000 0.318 24 A C -0.856 176.624 177.584 -0.175 0.000 1.091 24 A CA -0.585 51.265 52.037 -0.311 0.000 0.763 24 A CB 1.724 20.684 19.000 -0.065 0.000 1.248 24 A HN 0.640 nan 8.150 nan 0.000 0.442 25 V N -0.851 118.944 119.914 -0.198 0.000 3.007 25 V HA 0.999 5.124 4.120 0.009 0.000 0.311 25 V C -0.016 176.007 176.094 -0.117 0.000 1.120 25 V CA -0.096 62.129 62.300 -0.126 0.000 0.980 25 V CB 1.499 33.305 31.823 -0.029 0.000 1.033 25 V HN 1.588 nan 8.190 nan 0.000 0.429 26 G N 1.259 109.830 108.800 -0.381 0.000 2.482 26 G HA2 0.739 4.704 3.960 0.009 0.000 0.317 26 G HA3 0.739 4.704 3.960 0.009 0.000 0.317 26 G C -2.142 172.432 174.900 -0.543 0.000 1.241 26 G CA -0.721 43.992 45.100 -0.645 0.000 0.967 26 G HN 0.720 nan 8.290 nan 0.000 0.482 27 Y N -0.105 120.189 120.300 -0.009 0.000 2.512 27 Y HA 0.507 5.063 4.550 0.009 0.000 0.348 27 Y C -0.163 176.026 175.900 0.483 0.000 0.990 27 Y CA -0.741 57.563 58.100 0.341 0.000 1.033 27 Y CB 2.901 41.552 38.460 0.317 0.000 1.259 27 Y HN 0.388 nan 8.280 nan 0.000 0.461 28 V N 4.316 124.610 119.914 0.633 0.000 2.370 28 V HA 0.279 4.404 4.120 0.009 0.000 0.283 28 V C -0.175 176.156 176.094 0.395 0.000 1.023 28 V CA -0.720 61.809 62.300 0.383 0.000 0.857 28 V CB 0.786 32.723 31.823 0.189 0.000 0.985 28 V HN 0.983 nan 8.190 nan 0.000 0.443 29 D N 3.392 123.980 120.400 0.312 0.000 3.771 29 D HA -0.242 4.404 4.640 0.009 0.000 0.145 29 D C 0.471 176.961 176.300 0.317 0.000 0.892 29 D CA 1.803 55.961 54.000 0.263 0.000 1.080 29 D CB -0.310 40.663 40.800 0.289 0.000 0.498 29 D HN 0.715 nan 8.370 nan 0.000 0.499 30 D N 0.798 121.417 120.400 0.365 0.000 2.427 30 D HA 0.144 4.790 4.640 0.009 0.000 0.224 30 D C -0.278 176.471 176.300 0.748 0.000 1.157 30 D CA 0.377 54.640 54.000 0.439 0.000 0.828 30 D CB 0.257 41.177 40.800 0.199 0.000 0.974 30 D HN 0.045 nan 8.370 nan 0.000 0.498 31 T N 1.003 115.984 114.554 0.711 0.000 2.791 31 T HA 0.159 4.514 4.350 0.009 0.000 0.288 31 T C 0.043 174.947 174.700 0.339 0.000 0.999 31 T CA -0.528 61.896 62.100 0.539 0.000 0.952 31 T CB 2.470 71.626 68.868 0.479 0.000 0.938 31 T HN -0.022 nan 8.240 nan 0.000 0.444 32 Q N 2.408 122.156 119.800 -0.086 0.000 2.373 32 Q HA 0.300 4.645 4.340 0.009 0.000 0.255 32 Q C -0.155 175.725 176.000 -0.200 0.000 0.980 32 Q CA -0.058 55.359 55.803 -0.644 0.000 0.882 32 Q CB 0.374 28.612 28.738 -0.832 0.000 1.249 32 Q HN 0.829 nan 8.270 nan 0.000 0.438 33 F N 1.694 121.417 119.950 -0.379 0.000 2.856 33 F HA 0.303 4.835 4.527 0.008 0.000 0.338 33 F C -0.495 175.149 175.800 -0.260 0.000 1.005 33 F CA -0.348 57.396 58.000 -0.427 0.000 1.155 33 F CB 0.331 38.949 39.000 -0.637 0.000 1.010 33 F HN 0.207 nan 8.300 nan 0.000 0.587 34 V N 0.684 120.181 119.914 -0.694 0.000 3.130 34 V HA 0.894 5.019 4.120 0.009 0.000 0.310 34 V C -0.971 174.975 176.094 -0.247 0.000 1.158 34 V CA -1.199 60.920 62.300 -0.302 0.000 1.029 34 V CB 1.970 33.700 31.823 -0.154 0.000 1.057 34 V HN 0.576 nan 8.190 nan 0.000 0.436 35 R N 1.442 121.897 120.500 -0.073 0.000 2.707 35 R HA 0.842 5.187 4.340 0.009 0.000 0.272 35 R C -2.025 174.344 176.300 0.115 0.000 1.011 35 R CA -0.597 55.482 56.100 -0.036 0.000 0.893 35 R CB 1.974 32.225 30.300 -0.082 0.000 1.233 35 R HN 0.881 nan 8.270 nan 0.000 0.464 36 F N 1.449 121.381 119.950 -0.031 0.000 2.556 36 F HA 0.488 5.020 4.527 0.008 0.000 0.314 36 F C -1.602 174.211 175.800 0.022 0.000 1.106 36 F CA -0.780 57.246 58.000 0.043 0.000 0.911 36 F CB 2.342 41.434 39.000 0.152 0.000 1.190 36 F HN 0.769 nan 8.300 nan 0.000 0.448 37 D N 2.521 122.519 120.400 -0.669 0.000 2.593 37 D HA 0.212 4.857 4.640 0.009 0.000 0.251 37 D C 0.495 176.420 176.300 -0.625 0.000 1.140 37 D CA -0.146 53.595 54.000 -0.432 0.000 0.855 37 D CB 2.054 42.708 40.800 -0.243 0.000 1.267 37 D HN 0.485 nan 8.370 nan 0.000 0.532 38 S N 2.526 118.117 115.700 -0.181 0.000 2.442 38 S HA -0.156 4.319 4.470 0.009 0.000 0.236 38 S C 0.982 175.566 174.600 -0.026 0.000 1.007 38 S CA 0.819 59.038 58.200 0.031 0.000 0.965 38 S CB 0.019 63.425 63.200 0.344 0.000 0.773 38 S HN 0.426 nan 8.310 nan 0.000 0.504 39 D N 1.861 122.227 120.400 -0.056 0.000 2.348 39 D HA 0.420 5.065 4.640 0.009 0.000 0.211 39 D C 0.827 177.082 176.300 -0.075 0.000 0.998 39 D CA 0.574 54.550 54.000 -0.040 0.000 0.873 39 D CB 0.082 40.869 40.800 -0.022 0.000 0.925 39 D HN 0.600 nan 8.370 nan 0.000 0.524 40 A N 0.228 122.963 122.820 -0.141 0.000 2.332 40 A HA 0.549 4.874 4.320 0.009 0.000 0.258 40 A C 1.529 179.053 177.584 -0.099 0.000 1.087 40 A CA 0.275 52.234 52.037 -0.130 0.000 0.802 40 A CB 0.680 19.575 19.000 -0.176 0.000 1.042 40 A HN 0.117 nan 8.150 nan 0.000 0.489 41 A N 0.831 123.610 122.820 -0.069 0.000 1.972 41 A HA -0.058 4.267 4.320 0.009 0.000 0.219 41 A C 2.376 179.940 177.584 -0.034 0.000 1.169 41 A CA 2.309 54.321 52.037 -0.042 0.000 0.635 41 A CB -0.996 17.983 19.000 -0.035 0.000 0.810 41 A HN 1.649 nan 8.150 nan 0.000 0.446 42 S N -1.729 113.942 115.700 -0.049 0.000 2.402 42 S HA -0.151 4.324 4.470 0.009 0.000 0.229 42 S C 0.911 175.525 174.600 0.025 0.000 1.021 42 S CA 1.091 59.278 58.200 -0.022 0.000 0.974 42 S CB -0.308 62.870 63.200 -0.038 0.000 0.800 42 S HN 0.541 nan 8.310 nan 0.000 0.484 43 Q N 0.483 120.296 119.800 0.021 0.000 2.457 43 Q HA -0.132 4.213 4.340 0.009 0.000 0.283 43 Q C -0.821 175.396 176.000 0.361 0.000 1.234 43 Q CA 0.924 56.833 55.803 0.176 0.000 0.877 43 Q CB -1.257 27.582 28.738 0.168 0.000 1.250 43 Q HN 0.645 nan 8.270 nan 0.000 0.481 44 R N -0.162 120.514 120.500 0.293 0.000 2.750 44 R HA 0.494 4.839 4.340 0.009 0.000 0.281 44 R C 0.241 176.802 176.300 0.435 0.000 0.972 44 R CA -1.351 54.933 56.100 0.306 0.000 0.912 44 R CB 0.885 31.264 30.300 0.132 0.000 1.187 44 R HN 0.153 nan 8.270 nan 0.000 0.464 45 M N 1.989 121.850 119.600 0.435 0.000 2.284 45 M HA 0.018 4.503 4.480 0.009 0.000 0.351 45 M C -0.430 176.055 176.300 0.308 0.000 1.443 45 M CA 1.258 56.801 55.300 0.405 0.000 1.031 45 M CB 0.180 32.980 32.600 0.334 0.000 1.893 45 M HN 0.371 nan 8.290 nan 0.000 0.456 46 E N 6.737 127.044 120.200 0.177 0.000 2.238 46 E HA 0.509 4.865 4.350 0.009 0.000 0.267 46 E C -2.508 174.071 176.600 -0.035 0.000 0.887 46 E CA -2.156 54.201 56.400 -0.073 0.000 0.769 46 E CB 1.265 30.906 29.700 -0.098 0.000 1.187 46 E HN 0.466 nan 8.360 nan 0.000 0.416 47 P HA 0.101 nan 4.420 nan 0.000 0.271 47 P C -0.271 176.960 177.300 -0.115 0.000 1.216 47 P CA -0.221 62.850 63.100 -0.048 0.000 0.776 47 P CB 0.818 32.410 31.700 -0.180 0.000 0.881 48 R N 0.731 121.151 120.500 -0.134 0.000 2.590 48 R HA 0.530 4.875 4.340 0.009 0.000 0.410 48 R C -0.149 176.019 176.300 -0.221 0.000 1.010 48 R CA -0.300 55.696 56.100 -0.173 0.000 1.155 48 R CB 0.736 30.925 30.300 -0.185 0.000 1.455 48 R HN 0.543 nan 8.270 nan 0.000 0.567 49 A N 1.203 123.826 122.820 -0.329 0.000 2.486 49 A HA 0.601 4.927 4.320 0.009 0.000 0.300 49 A C -2.206 175.083 177.584 -0.492 0.000 1.048 49 A CA -1.170 50.564 52.037 -0.505 0.000 0.696 49 A CB 1.957 20.330 19.000 -1.046 0.000 1.278 49 A HN -0.184 nan 8.150 nan 0.000 0.405 50 P HA -0.122 nan 4.420 nan 0.000 0.218 50 P C 1.269 178.531 177.300 -0.064 0.000 1.149 50 P CA 1.377 64.408 63.100 -0.115 0.000 0.817 50 P CB -0.142 31.564 31.700 0.010 0.000 0.785 51 W N -1.014 120.291 121.300 0.009 0.000 2.800 51 W HA 0.156 4.820 4.660 0.008 0.000 0.249 51 W C 1.168 177.691 176.519 0.008 0.000 1.294 51 W CA -0.226 57.121 57.345 0.003 0.000 1.402 51 W CB -1.253 28.193 29.460 -0.024 0.000 1.126 51 W HN -0.122 nan 8.180 nan 0.000 0.652 52 I N 1.651 122.038 120.570 -0.306 0.000 3.427 52 I HA -0.032 4.143 4.170 0.009 0.000 0.288 52 I C 2.130 178.346 176.117 0.166 0.000 1.249 52 I CA 0.946 62.161 61.300 -0.140 0.000 1.421 52 I CB -0.218 37.601 38.000 -0.303 0.000 1.086 52 I HN -0.154 nan 8.210 nan 0.000 0.448 53 E N 0.341 120.607 120.200 0.111 0.000 2.204 53 E HA -0.287 4.068 4.350 0.009 0.000 0.195 53 E C 1.857 178.590 176.600 0.221 0.000 0.990 53 E CA 1.307 57.804 56.400 0.162 0.000 0.821 53 E CB -0.161 29.553 29.700 0.024 0.000 0.750 53 E HN 0.697 nan 8.360 nan 0.000 0.477 54 Q N 0.975 120.879 119.800 0.173 0.000 2.436 54 Q HA -0.042 4.303 4.340 0.009 0.000 0.209 54 Q C 0.115 176.222 176.000 0.178 0.000 0.965 54 Q CA 0.511 56.408 55.803 0.157 0.000 0.910 54 Q CB 0.001 28.812 28.738 0.122 0.000 0.980 54 Q HN 0.059 nan 8.270 nan 0.000 0.491 55 E N 1.848 122.156 120.200 0.180 0.000 2.413 55 E HA 0.127 4.482 4.350 0.009 0.000 0.263 55 E C 0.282 177.043 176.600 0.268 0.000 1.015 55 E CA 0.634 57.057 56.400 0.039 0.000 0.916 55 E CB 0.739 30.090 29.700 -0.583 0.000 0.947 55 E HN 0.373 nan 8.360 nan 0.000 0.440 56 G N 2.594 111.515 108.800 0.202 0.000 2.525 56 G HA2 0.202 4.168 3.960 0.009 0.000 0.287 56 G HA3 0.202 4.168 3.960 0.009 0.000 0.287 56 G C -1.595 173.521 174.900 0.360 0.000 1.350 56 G CA -0.837 44.424 45.100 0.268 0.000 1.039 56 G HN 0.307 nan 8.290 nan 0.000 0.513 57 P HA -0.003 nan 4.420 nan 0.000 0.223 57 P C 0.961 178.410 177.300 0.248 0.000 1.151 57 P CA 0.990 64.277 63.100 0.311 0.000 0.787 57 P CB 0.348 32.169 31.700 0.201 0.000 0.788 58 E N -1.520 118.798 120.200 0.195 0.000 2.158 58 E HA -0.130 4.226 4.350 0.009 0.000 0.191 58 E C 1.936 178.603 176.600 0.111 0.000 0.982 58 E CA 0.659 57.144 56.400 0.142 0.000 0.823 58 E CB -0.965 28.818 29.700 0.138 0.000 0.766 58 E HN 0.284 nan 8.360 nan 0.000 0.468 59 Y N -0.446 119.836 120.300 -0.031 0.000 2.109 59 Y HA -0.243 4.312 4.550 0.008 0.000 0.285 59 Y C 1.556 177.282 175.900 -0.291 0.000 1.131 59 Y CA 1.751 59.718 58.100 -0.221 0.000 1.121 59 Y CB -0.406 37.834 38.460 -0.367 0.000 0.987 59 Y HN 0.050 nan 8.280 nan 0.000 0.495 60 W N 0.930 122.365 121.300 0.226 0.000 2.338 60 W HA -0.210 4.455 4.660 0.008 0.000 0.304 60 W C 2.163 178.679 176.519 -0.005 0.000 1.212 60 W CA 1.209 58.608 57.345 0.091 0.000 1.264 60 W CB -0.547 29.001 29.460 0.147 0.000 1.142 60 W HN 0.097 nan 8.180 nan 0.000 0.512 61 D N -0.638 119.879 120.400 0.195 0.000 2.117 61 D HA -0.109 4.536 4.640 0.009 0.000 0.197 61 D C 2.399 178.701 176.300 0.002 0.000 0.987 61 D CA 1.839 55.899 54.000 0.100 0.000 0.829 61 D CB -1.073 39.782 40.800 0.092 0.000 0.961 61 D HN 0.231 nan 8.370 nan 0.000 0.460 62 G N 0.586 109.349 108.800 -0.062 0.000 2.408 62 G HA2 -0.170 3.795 3.960 0.009 0.000 0.215 62 G HA3 -0.170 3.795 3.960 0.009 0.000 0.215 62 G C 1.517 176.293 174.900 -0.207 0.000 1.156 62 G CA 0.216 45.245 45.100 -0.118 0.000 0.793 62 G HN 0.104 nan 8.290 nan 0.000 0.535 63 E N 0.662 120.662 120.200 -0.335 0.000 2.152 63 E HA -0.061 4.295 4.350 0.009 0.000 0.192 63 E C 2.691 179.162 176.600 -0.215 0.000 0.983 63 E CA 1.033 57.203 56.400 -0.383 0.000 0.818 63 E CB -0.563 28.748 29.700 -0.649 0.000 0.758 63 E HN 0.299 nan 8.360 nan 0.000 0.467 64 T N 1.158 115.652 114.554 -0.100 0.000 2.777 64 T HA -0.071 4.284 4.350 0.009 0.000 0.266 64 T C 1.941 176.547 174.700 -0.157 0.000 1.040 64 T CA 0.890 62.945 62.100 -0.076 0.000 1.141 64 T CB -0.012 68.889 68.868 0.054 0.000 0.868 64 T HN 0.132 nan 8.240 nan 0.000 0.444 65 R N 1.006 121.436 120.500 -0.116 0.000 2.066 65 R HA 0.003 4.348 4.340 0.009 0.000 0.232 65 R C 2.564 178.777 176.300 -0.146 0.000 1.131 65 R CA 1.200 57.230 56.100 -0.116 0.000 0.955 65 R CB -0.149 30.104 30.300 -0.077 0.000 0.851 65 R HN 0.342 nan 8.270 nan 0.000 0.432 66 K N 0.204 120.512 120.400 -0.153 0.000 2.057 66 K HA -0.117 4.208 4.320 0.009 0.000 0.207 66 K C 2.077 178.597 176.600 -0.134 0.000 1.049 66 K CA 1.223 57.437 56.287 -0.122 0.000 0.931 66 K CB -0.270 32.138 32.500 -0.153 0.000 0.714 66 K HN 0.006 nan 8.250 nan 0.000 0.440 67 V N 1.494 121.237 119.914 -0.285 0.000 2.453 67 V HA -0.218 3.907 4.120 0.009 0.000 0.247 67 V C 1.732 177.571 176.094 -0.426 0.000 1.048 67 V CA 1.684 63.784 62.300 -0.334 0.000 1.049 67 V CB -0.152 31.488 31.823 -0.304 0.000 0.672 67 V HN 0.238 nan 8.190 nan 0.000 0.457 68 K N -0.003 120.093 120.400 -0.507 0.000 2.147 68 K HA -0.089 4.236 4.320 0.009 0.000 0.205 68 K C 2.171 178.577 176.600 -0.324 0.000 1.049 68 K CA 1.410 57.428 56.287 -0.449 0.000 0.936 68 K CB -0.352 31.974 32.500 -0.291 0.000 0.722 68 K HN 0.565 nan 8.250 nan 0.000 0.446 69 A N 0.582 123.267 122.820 -0.225 0.000 1.929 69 A HA -0.150 4.175 4.320 0.009 0.000 0.216 69 A C 1.589 179.026 177.584 -0.245 0.000 1.176 69 A CA 1.317 53.241 52.037 -0.189 0.000 0.628 69 A CB -0.588 18.330 19.000 -0.136 0.000 0.816 69 A HN 0.249 nan 8.150 nan 0.000 0.444 70 H N 0.588 119.411 119.070 -0.412 0.000 2.353 70 H HA -0.113 4.449 4.556 0.008 0.000 0.300 70 H C 2.715 177.619 175.328 -0.707 0.000 1.090 70 H CA 1.940 57.670 56.048 -0.529 0.000 1.327 70 H CB -0.214 29.231 29.762 -0.529 0.000 1.383 70 H HN 0.656 nan 8.280 nan 0.000 0.508 71 S N 0.112 115.274 115.700 -0.898 0.000 2.368 71 S HA -0.204 4.271 4.470 0.009 0.000 0.225 71 S C 1.984 176.319 174.600 -0.442 0.000 1.030 71 S CA 1.059 58.537 58.200 -1.204 0.000 0.999 71 S CB -0.057 62.364 63.200 -1.299 0.000 0.844 71 S HN 0.312 nan 8.310 nan 0.000 0.459 72 Q N 0.699 120.308 119.800 -0.319 0.000 2.119 72 Q HA -0.017 4.328 4.340 0.009 0.000 0.201 72 Q C 2.389 178.321 176.000 -0.114 0.000 0.972 72 Q CA 1.738 57.441 55.803 -0.167 0.000 0.847 72 Q CB -1.333 27.317 28.738 -0.148 0.000 0.903 72 Q HN 0.642 nan 8.270 nan 0.000 0.433 73 T N 0.024 114.484 114.554 -0.157 0.000 2.857 73 T HA -0.113 4.243 4.350 0.009 0.000 0.266 73 T C 1.391 176.123 174.700 0.053 0.000 1.048 73 T CA 0.894 62.937 62.100 -0.095 0.000 1.139 73 T CB -0.024 68.731 68.868 -0.189 0.000 0.874 73 T HN 0.272 nan 8.240 nan 0.000 0.455 74 H N 1.060 120.123 119.070 -0.012 0.000 2.428 74 H HA 0.184 4.745 4.556 0.009 0.000 0.296 74 H C 2.477 177.837 175.328 0.053 0.000 1.062 74 H CA 0.818 56.917 56.048 0.085 0.000 1.350 74 H CB -0.020 29.850 29.762 0.181 0.000 1.403 74 H HN 0.298 nan 8.280 nan 0.000 0.533 75 R N -0.219 120.360 120.500 0.132 0.000 2.081 75 R HA -0.083 4.262 4.340 0.009 0.000 0.235 75 R C 2.316 178.634 176.300 0.031 0.000 1.131 75 R CA 1.298 57.440 56.100 0.070 0.000 0.960 75 R CB -0.320 29.996 30.300 0.027 0.000 0.856 75 R HN 0.102 nan 8.270 nan 0.000 0.436 76 V N 1.649 121.569 119.914 0.011 0.000 2.343 76 V HA -0.255 3.870 4.120 0.009 0.000 0.247 76 V C 1.637 177.703 176.094 -0.047 0.000 1.051 76 V CA 1.948 64.235 62.300 -0.023 0.000 1.036 76 V CB -0.471 31.335 31.823 -0.029 0.000 0.654 76 V HN 0.266 nan 8.190 nan 0.000 0.451 77 D N 0.099 120.496 120.400 -0.004 0.000 2.123 77 D HA -0.145 4.501 4.640 0.009 0.000 0.196 77 D C 2.151 178.355 176.300 -0.159 0.000 0.992 77 D CA 1.233 55.193 54.000 -0.066 0.000 0.833 77 D CB -0.301 40.541 40.800 0.072 0.000 0.954 77 D HN 0.342 nan 8.370 nan 0.000 0.455 78 L N 0.561 121.748 121.223 -0.061 0.000 2.042 78 L HA -0.118 4.227 4.340 0.009 0.000 0.210 78 L C 2.608 179.421 176.870 -0.095 0.000 1.076 78 L CA 1.545 56.358 54.840 -0.045 0.000 0.749 78 L CB -0.734 41.362 42.059 0.061 0.000 0.893 78 L HN 0.095 nan 8.230 nan 0.000 0.432 79 G N -1.073 107.675 108.800 -0.086 0.000 2.440 79 G HA2 -0.248 3.717 3.960 0.009 0.000 0.218 79 G HA3 -0.248 3.717 3.960 0.009 0.000 0.218 79 G C 1.576 176.355 174.900 -0.203 0.000 1.154 79 G CA 1.368 46.405 45.100 -0.105 0.000 0.767 79 G HN 0.304 nan 8.290 nan 0.000 0.552 80 T N 1.339 115.714 114.554 -0.298 0.000 2.737 80 T HA -0.010 4.345 4.350 0.009 0.000 0.265 80 T C 2.467 176.711 174.700 -0.761 0.000 1.038 80 T CA 0.927 62.710 62.100 -0.527 0.000 1.144 80 T CB -0.251 68.276 68.868 -0.568 0.000 0.866 80 T HN 0.145 nan 8.240 nan 0.000 0.434 81 L N 0.976 121.802 121.223 -0.662 0.000 2.043 81 L HA -0.161 4.184 4.340 0.009 0.000 0.212 81 L C 2.801 179.512 176.870 -0.266 0.000 1.075 81 L CA 1.634 56.099 54.840 -0.624 0.000 0.752 81 L CB -0.559 40.810 42.059 -1.150 0.000 0.891 81 L HN 0.237 nan 8.230 nan 0.000 0.432 82 R N 0.333 120.710 120.500 -0.206 0.000 2.120 82 R HA -0.122 4.223 4.340 0.009 0.000 0.234 82 R C 2.165 178.449 176.300 -0.028 0.000 1.123 82 R CA 1.482 57.536 56.100 -0.077 0.000 0.975 82 R CB -0.546 29.715 30.300 -0.065 0.000 0.866 82 R HN 0.322 nan 8.270 nan 0.000 0.446 83 G N -0.036 108.705 108.800 -0.098 0.000 2.394 83 G HA2 -0.228 3.737 3.960 0.009 0.000 0.214 83 G HA3 -0.228 3.737 3.960 0.009 0.000 0.214 83 G C 0.843 175.768 174.900 0.042 0.000 1.176 83 G CA 0.382 45.454 45.100 -0.046 0.000 0.786 83 G HN 0.268 nan 8.290 nan 0.000 0.533 84 Y N 0.017 120.230 120.300 -0.146 0.000 2.165 84 Y HA -0.065 4.490 4.550 0.008 0.000 0.286 84 Y C 2.156 177.861 175.900 -0.325 0.000 1.155 84 Y CA 0.225 58.159 58.100 -0.277 0.000 1.164 84 Y CB -0.806 37.390 38.460 -0.440 0.000 0.978 84 Y HN 0.309 nan 8.280 nan 0.000 0.513 85 Y N -0.384 119.992 120.300 0.128 0.000 2.468 85 Y HA 0.129 4.684 4.550 0.009 0.000 0.268 85 Y C 0.380 176.317 175.900 0.061 0.000 1.177 85 Y CA -0.477 57.683 58.100 0.099 0.000 1.265 85 Y CB -0.830 37.710 38.460 0.134 0.000 1.103 85 Y HN 0.113 nan 8.280 nan 0.000 0.522 86 N N 1.029 119.815 118.700 0.143 0.000 2.725 86 N HA -0.236 4.509 4.740 0.009 0.000 0.251 86 N C -0.750 174.819 175.510 0.097 0.000 1.031 86 N CA 0.481 53.587 53.050 0.094 0.000 0.720 86 N CB -0.927 37.606 38.487 0.077 0.000 0.930 86 N HN 0.487 nan 8.380 nan 0.000 0.543 87 Q N -0.052 119.804 119.800 0.092 0.000 2.214 87 Q HA 0.518 4.863 4.340 0.009 0.000 0.251 87 Q C 0.340 176.387 176.000 0.079 0.000 0.936 87 Q CA -0.760 55.094 55.803 0.085 0.000 0.894 87 Q CB 1.238 29.989 28.738 0.021 0.000 1.252 87 Q HN 0.422 nan 8.270 nan 0.000 0.448 88 S N -0.165 115.597 115.700 0.103 0.000 2.614 88 S HA 0.033 4.508 4.470 0.009 0.000 0.265 88 S C 0.871 175.530 174.600 0.098 0.000 1.303 88 S CA -0.619 57.633 58.200 0.085 0.000 1.000 88 S CB 1.216 64.461 63.200 0.075 0.000 0.935 88 S HN 0.816 nan 8.310 nan 0.000 0.551 89 E N 0.871 121.113 120.200 0.069 0.000 2.153 89 E HA -0.176 4.179 4.350 0.009 0.000 0.194 89 E C 1.956 178.602 176.600 0.075 0.000 0.988 89 E CA 1.288 57.727 56.400 0.065 0.000 0.811 89 E CB -0.413 29.312 29.700 0.043 0.000 0.746 89 E HN 0.821 nan 8.360 nan 0.000 0.466 90 A N 0.865 123.726 122.820 0.069 0.000 1.898 90 A HA 0.130 4.455 4.320 0.009 0.000 0.214 90 A C 1.507 179.117 177.584 0.044 0.000 1.183 90 A CA 0.979 53.045 52.037 0.049 0.000 0.622 90 A CB -0.593 18.427 19.000 0.034 0.000 0.824 90 A HN 0.276 nan 8.150 nan 0.000 0.444 91 G N -0.535 108.300 108.800 0.059 0.000 2.503 91 G HA2 0.406 4.371 3.960 0.009 0.000 0.257 91 G HA3 0.406 4.371 3.960 0.009 0.000 0.257 91 G C -0.032 174.808 174.900 -0.100 0.000 1.214 91 G CA 0.345 45.422 45.100 -0.038 0.000 0.839 91 G HN 0.263 nan 8.290 nan 0.000 0.559 92 S N 0.155 115.721 115.700 -0.223 0.000 2.537 92 S HA 0.456 4.931 4.470 0.009 0.000 0.275 92 S C -0.350 173.970 174.600 -0.467 0.000 1.272 92 S CA -0.646 57.439 58.200 -0.192 0.000 1.050 92 S CB 0.141 63.266 63.200 -0.126 0.000 0.961 92 S HN 0.576 nan 8.310 nan 0.000 0.496 93 H N 1.470 120.536 119.070 -0.006 0.000 2.894 93 H HA 0.475 5.036 4.556 0.009 0.000 0.368 93 H C -0.786 174.532 175.328 -0.016 0.000 1.181 93 H CA -0.590 55.424 56.048 -0.057 0.000 1.146 93 H CB 1.947 31.726 29.762 0.028 0.000 1.839 93 H HN 0.494 nan 8.280 nan 0.000 0.557 94 T N 1.776 116.355 114.554 0.042 0.000 2.879 94 T HA 0.331 4.686 4.350 0.009 0.000 0.290 94 T C -0.325 174.447 174.700 0.120 0.000 0.993 94 T CA -0.606 61.524 62.100 0.049 0.000 0.975 94 T CB 1.473 70.331 68.868 -0.017 0.000 0.981 94 T HN 0.171 nan 8.240 nan 0.000 0.439 95 V N 3.969 123.948 119.914 0.109 0.000 2.435 95 V HA 0.508 4.633 4.120 0.009 0.000 0.290 95 V C -0.264 175.809 176.094 -0.034 0.000 1.030 95 V CA -0.746 61.592 62.300 0.063 0.000 0.881 95 V CB 1.696 33.442 31.823 -0.128 0.000 0.983 95 V HN 0.822 nan 8.190 nan 0.000 0.445 96 Q N 3.462 123.302 119.800 0.067 0.000 2.375 96 Q HA 0.691 5.036 4.340 0.009 0.000 0.271 96 Q C -0.739 175.325 176.000 0.107 0.000 1.074 96 Q CA -0.737 55.132 55.803 0.109 0.000 0.808 96 Q CB 3.213 32.027 28.738 0.128 0.000 1.327 96 Q HN 0.689 nan 8.270 nan 0.000 0.441 97 R N 2.410 123.017 120.500 0.178 0.000 2.673 97 R HA 0.625 4.971 4.340 0.009 0.000 0.281 97 R C -1.692 174.729 176.300 0.201 0.000 0.991 97 R CA -0.592 55.500 56.100 -0.014 0.000 0.896 97 R CB 1.760 31.894 30.300 -0.277 0.000 1.201 97 R HN 0.643 nan 8.270 nan 0.000 0.457 98 M N 4.857 124.507 119.600 0.084 0.000 2.393 98 M HA 0.371 4.856 4.480 0.009 0.000 0.299 98 M C -2.055 174.310 176.300 0.109 0.000 1.103 98 M CA -0.638 54.666 55.300 0.006 0.000 0.910 98 M CB 1.931 34.523 32.600 -0.013 0.000 1.659 98 M HN 0.765 nan 8.290 nan 0.000 0.445 99 Y N 1.526 121.904 120.300 0.130 0.000 2.644 99 Y HA 0.961 5.516 4.550 0.009 0.000 0.338 99 Y C -0.442 175.642 175.900 0.307 0.000 1.119 99 Y CA -0.412 57.852 58.100 0.274 0.000 1.060 99 Y CB 1.151 39.878 38.460 0.445 0.000 1.294 99 Y HN 0.956 nan 8.280 nan 0.000 0.472 100 G N -0.762 108.455 108.800 0.695 0.000 2.345 100 G HA2 0.451 4.416 3.960 0.009 0.000 0.285 100 G HA3 0.451 4.416 3.960 0.009 0.000 0.285 100 G C -1.637 173.574 174.900 0.518 0.000 1.297 100 G CA -0.450 44.987 45.100 0.563 0.000 0.875 100 G HN 1.653 nan 8.290 nan 0.000 0.506 101 c N -1.002 117.835 118.600 0.395 0.000 2.898 101 c HA 0.905 5.480 4.570 0.009 0.000 0.304 101 c C -1.305 172.931 174.090 0.244 0.000 1.237 101 c CA -1.194 55.339 56.329 0.341 0.000 1.529 101 c CB 1.638 44.342 42.510 0.323 0.000 2.021 101 c HN 0.749 nan 8.230 nan 0.000 0.474 102 D N 0.882 121.366 120.400 0.140 0.000 2.342 102 D HA 0.698 5.343 4.640 0.009 0.000 0.243 102 D C -0.190 176.089 176.300 -0.034 0.000 1.019 102 D CA -0.116 53.927 54.000 0.072 0.000 0.864 102 D CB 2.108 42.959 40.800 0.084 0.000 1.315 102 D HN 0.922 nan 8.370 nan 0.000 0.468 103 V N -1.450 118.476 119.914 0.020 0.000 2.914 103 V HA 0.972 5.097 4.120 0.009 0.000 0.314 103 V C 0.601 176.739 176.094 0.072 0.000 1.084 103 V CA -0.806 61.519 62.300 0.043 0.000 0.963 103 V CB 1.526 33.411 31.823 0.103 0.000 1.025 103 V HN 0.500 nan 8.190 nan 0.000 0.432 104 G N 0.978 109.834 108.800 0.093 0.000 2.494 104 G HA2 0.393 4.358 3.960 0.009 0.000 0.270 104 G HA3 0.393 4.358 3.960 0.009 0.000 0.270 104 G C 0.822 175.855 174.900 0.221 0.000 1.423 104 G CA 0.169 45.328 45.100 0.098 0.000 1.055 104 G HN 0.933 nan 8.290 nan 0.000 0.536 105 S N 0.461 116.250 115.700 0.149 0.000 2.399 105 S HA -0.136 4.340 4.470 0.009 0.000 0.231 105 S C 1.881 176.532 174.600 0.083 0.000 1.022 105 S CA 1.666 59.958 58.200 0.154 0.000 0.983 105 S CB -0.211 63.020 63.200 0.052 0.000 0.803 105 S HN 0.782 nan 8.310 nan 0.000 0.480 106 D N -0.680 119.758 120.400 0.063 0.000 2.349 106 D HA -0.123 4.522 4.640 0.009 0.000 0.224 106 D C -0.230 176.121 176.300 0.084 0.000 1.029 106 D CA 0.025 54.012 54.000 -0.022 0.000 0.879 106 D CB -0.530 40.270 40.800 -0.000 0.000 0.906 106 D HN 0.405 nan 8.370 nan 0.000 0.528 107 W N 0.883 122.205 121.300 0.037 0.000 4.849 107 W HA -0.234 4.431 4.660 0.009 0.000 0.358 107 W C 0.286 176.829 176.519 0.040 0.000 1.331 107 W CA -0.366 57.005 57.345 0.044 0.000 0.844 107 W CB -2.799 26.677 29.460 0.028 0.000 2.434 107 W HN 0.190 nan 8.180 nan 0.000 1.458 108 R N 0.674 121.309 120.500 0.226 0.000 2.457 108 R HA 0.414 4.759 4.340 0.009 0.000 0.284 108 R C 0.519 176.924 176.300 0.175 0.000 1.024 108 R CA -0.891 55.316 56.100 0.178 0.000 1.025 108 R CB 0.390 30.767 30.300 0.128 0.000 1.063 108 R HN -0.182 nan 8.270 nan 0.000 0.493 109 F N 4.174 124.157 119.950 0.054 0.000 2.604 109 F HA -0.128 4.405 4.527 0.009 0.000 0.390 109 F C 0.305 176.125 175.800 0.033 0.000 1.053 109 F CA 0.689 58.710 58.000 0.035 0.000 1.256 109 F CB 0.483 39.490 39.000 0.011 0.000 0.996 109 F HN 0.594 nan 8.300 nan 0.000 0.564 110 L N 5.110 125.815 121.223 -0.864 0.000 2.588 110 L HA 0.441 4.786 4.340 0.009 0.000 0.194 110 L C 0.094 176.440 176.870 -0.873 0.000 1.070 110 L CA 0.321 54.793 54.840 -0.612 0.000 0.852 110 L CB 0.079 41.970 42.059 -0.280 0.000 1.199 110 L HN 0.632 nan 8.230 nan 0.000 0.486 111 R N -1.251 118.652 120.500 -0.994 0.000 2.707 111 R HA 0.615 4.960 4.340 0.009 0.000 0.272 111 R C -1.201 174.782 176.300 -0.529 0.000 1.011 111 R CA -0.329 55.352 56.100 -0.699 0.000 0.893 111 R CB 1.837 31.889 30.300 -0.413 0.000 1.233 111 R HN 0.212 nan 8.270 nan 0.000 0.464 112 G N 1.003 109.659 108.800 -0.240 0.000 2.519 112 G HA2 0.684 4.649 3.960 0.009 0.000 0.307 112 G HA3 0.684 4.649 3.960 0.009 0.000 0.307 112 G C -1.741 172.951 174.900 -0.348 0.000 1.266 112 G CA -0.305 44.808 45.100 0.022 0.000 0.970 112 G HN 0.380 nan 8.290 nan 0.000 0.481 113 Y N -0.148 120.318 120.300 0.278 0.000 2.504 113 Y HA 0.582 5.137 4.550 0.009 0.000 0.344 113 Y C -0.374 175.769 175.900 0.405 0.000 1.023 113 Y CA -0.950 57.315 58.100 0.275 0.000 1.020 113 Y CB 2.847 41.438 38.460 0.218 0.000 1.282 113 Y HN 0.637 nan 8.280 nan 0.000 0.454 114 H N 2.825 122.169 119.070 0.456 0.000 3.278 114 H HA 0.347 4.909 4.556 0.009 0.000 0.326 114 H C -1.906 173.756 175.328 0.557 0.000 1.113 114 H CA -0.410 55.936 56.048 0.496 0.000 1.553 114 H CB 1.230 31.241 29.762 0.416 0.000 1.997 114 H HN 0.941 nan 8.280 nan 0.000 0.456 115 Q N 3.498 123.483 119.800 0.309 0.000 2.389 115 Q HA 0.416 4.761 4.340 0.009 0.000 0.277 115 Q C -1.525 174.696 176.000 0.369 0.000 1.082 115 Q CA -0.788 55.268 55.803 0.423 0.000 0.810 115 Q CB 3.276 32.208 28.738 0.324 0.000 1.374 115 Q HN 0.468 nan 8.270 nan 0.000 0.422 116 Y N -0.220 120.299 120.300 0.365 0.000 2.536 116 Y HA 0.806 5.361 4.550 0.008 0.000 0.347 116 Y C -0.549 175.557 175.900 0.344 0.000 1.000 116 Y CA -0.847 57.470 58.100 0.361 0.000 1.051 116 Y CB 2.338 41.062 38.460 0.440 0.000 1.259 116 Y HN 0.682 nan 8.280 nan 0.000 0.468 117 A N 1.938 125.018 122.820 0.433 0.000 2.454 117 A HA 0.701 5.026 4.320 0.009 0.000 0.302 117 A C -2.490 175.295 177.584 0.336 0.000 1.079 117 A CA -0.623 51.630 52.037 0.359 0.000 0.731 117 A CB 1.279 20.418 19.000 0.231 0.000 1.299 117 A HN 0.615 nan 8.150 nan 0.000 0.413 118 Y N 1.092 121.468 120.300 0.126 0.000 2.361 118 Y HA 0.434 4.990 4.550 0.009 0.000 0.337 118 Y C -0.271 175.630 175.900 0.002 0.000 0.965 118 Y CA -1.074 57.027 58.100 0.003 0.000 1.091 118 Y CB 1.227 39.617 38.460 -0.118 0.000 1.182 118 Y HN 0.887 nan 8.280 nan 0.000 0.450 119 D N 4.513 124.666 120.400 -0.412 0.000 2.708 119 D HA -0.186 4.459 4.640 0.009 0.000 0.236 119 D C 1.144 177.356 176.300 -0.148 0.000 1.146 119 D CA 1.981 55.769 54.000 -0.352 0.000 0.662 119 D CB -1.132 39.356 40.800 -0.521 0.000 1.059 119 D HN 1.285 nan 8.370 nan 0.000 0.428 120 G N -0.589 108.181 108.800 -0.050 0.000 2.159 120 G HA2 -0.358 3.607 3.960 0.009 0.000 0.256 120 G HA3 -0.358 3.607 3.960 0.009 0.000 0.256 120 G C 0.296 175.215 174.900 0.030 0.000 0.977 120 G CA 0.686 45.783 45.100 -0.006 0.000 0.652 120 G HN 0.579 nan 8.290 nan 0.000 0.531 121 K N 0.642 121.077 120.400 0.059 0.000 2.259 121 K HA 0.445 4.770 4.320 0.009 0.000 0.252 121 K C -0.652 176.055 176.600 0.177 0.000 0.936 121 K CA -0.959 55.385 56.287 0.096 0.000 0.810 121 K CB 0.876 33.424 32.500 0.081 0.000 1.143 121 K HN 0.010 nan 8.250 nan 0.000 0.427 122 D N 2.748 123.252 120.400 0.172 0.000 2.583 122 D HA -0.121 4.524 4.640 0.009 0.000 0.232 122 D C 0.033 176.505 176.300 0.286 0.000 1.128 122 D CA 0.781 54.913 54.000 0.220 0.000 0.859 122 D CB 0.394 41.294 40.800 0.167 0.000 1.169 122 D HN 0.481 nan 8.370 nan 0.000 0.481 123 Y N 2.990 123.415 120.300 0.209 0.000 2.453 123 Y HA 0.378 4.933 4.550 0.008 0.000 0.273 123 Y C 0.317 176.294 175.900 0.129 0.000 1.130 123 Y CA 0.153 58.367 58.100 0.190 0.000 1.271 123 Y CB 0.611 39.211 38.460 0.233 0.000 1.253 123 Y HN 0.428 nan 8.280 nan 0.000 0.512 124 I N 0.634 121.326 120.570 0.203 0.000 2.827 124 I HA 0.650 4.826 4.170 0.009 0.000 0.298 124 I C -1.862 174.527 176.117 0.453 0.000 1.235 124 I CA -1.053 60.316 61.300 0.114 0.000 1.021 124 I CB 2.069 39.926 38.000 -0.237 0.000 1.259 124 I HN 0.174 nan 8.210 nan 0.000 0.427 125 A N 6.285 129.413 122.820 0.513 0.000 2.455 125 A HA 0.634 4.959 4.320 0.009 0.000 0.300 125 A C -1.603 176.335 177.584 0.590 0.000 1.040 125 A CA -0.524 51.856 52.037 0.572 0.000 0.697 125 A CB 1.590 20.815 19.000 0.374 0.000 1.265 125 A HN 0.609 nan 8.150 nan 0.000 0.407 126 L N 2.027 123.521 121.223 0.452 0.000 2.455 126 L HA 0.244 4.589 4.340 0.009 0.000 0.272 126 L C 0.559 177.424 176.870 -0.009 0.000 1.174 126 L CA 0.772 55.542 54.840 -0.116 0.000 0.869 126 L CB -0.000 41.974 42.059 -0.140 0.000 1.130 126 L HN 0.724 nan 8.230 nan 0.000 0.474 127 K N 3.229 123.565 120.400 -0.106 0.000 2.118 127 K HA 0.067 4.392 4.320 0.009 0.000 0.240 127 K C 0.907 177.477 176.600 -0.050 0.000 1.035 127 K CA -0.353 55.918 56.287 -0.026 0.000 0.899 127 K CB 0.567 33.048 32.500 -0.031 0.000 1.085 127 K HN 0.675 nan 8.250 nan 0.000 0.498 128 E N 1.235 121.420 120.200 -0.026 0.000 2.160 128 E HA -0.243 4.113 4.350 0.009 0.000 0.195 128 E C 0.974 177.550 176.600 -0.039 0.000 0.991 128 E CA 1.810 58.182 56.400 -0.048 0.000 0.810 128 E CB 0.081 29.765 29.700 -0.027 0.000 0.742 128 E HN 0.586 nan 8.360 nan 0.000 0.466 129 D N 0.222 120.598 120.400 -0.039 0.000 2.363 129 D HA -0.166 4.480 4.640 0.009 0.000 0.220 129 D C 1.164 177.432 176.300 -0.054 0.000 0.994 129 D CA 0.383 54.364 54.000 -0.031 0.000 0.890 129 D CB -0.400 40.383 40.800 -0.029 0.000 0.906 129 D HN 0.404 nan 8.370 nan 0.000 0.530 130 L N -1.584 119.583 121.223 -0.094 0.000 4.179 130 L HA -0.293 4.052 4.340 0.009 0.000 0.418 130 L C 0.998 177.750 176.870 -0.195 0.000 1.168 130 L CA 0.627 55.381 54.840 -0.144 0.000 0.972 130 L CB -1.736 40.276 42.059 -0.077 0.000 2.005 130 L HN 0.182 nan 8.230 nan 0.000 0.935 131 R N -0.946 119.434 120.500 -0.200 0.000 2.521 131 R HA 0.234 4.579 4.340 0.009 0.000 0.289 131 R C 0.476 176.658 176.300 -0.197 0.000 0.936 131 R CA 0.760 56.767 56.100 -0.155 0.000 1.089 131 R CB 1.129 31.388 30.300 -0.068 0.000 1.348 131 R HN 0.488 nan 8.270 nan 0.000 0.536 132 S N -1.273 114.234 115.700 -0.321 0.000 2.625 132 S HA 0.560 5.035 4.470 0.009 0.000 0.271 132 S C -1.614 172.749 174.600 -0.395 0.000 1.161 132 S CA -1.004 57.049 58.200 -0.245 0.000 0.820 132 S CB 1.368 64.545 63.200 -0.038 0.000 1.137 132 S HN 0.189 nan 8.310 nan 0.000 0.470 133 W N 0.332 121.678 121.300 0.077 0.000 2.819 133 W HA 0.597 5.261 4.660 0.008 0.000 0.337 133 W C -0.604 175.941 176.519 0.044 0.000 1.077 133 W CA -0.521 56.876 57.345 0.087 0.000 1.226 133 W CB 2.293 31.797 29.460 0.073 0.000 1.419 133 W HN 0.599 nan 8.180 nan 0.000 0.502 134 T N 2.795 117.530 114.554 0.302 0.000 2.743 134 T HA 0.623 4.979 4.350 0.009 0.000 0.292 134 T C -0.238 174.536 174.700 0.123 0.000 0.972 134 T CA -0.363 61.841 62.100 0.173 0.000 0.967 134 T CB 0.607 69.564 68.868 0.147 0.000 0.926 134 T HN 0.464 nan 8.240 nan 0.000 0.459 135 A N 2.173 124.998 122.820 0.009 0.000 2.318 135 A HA 0.758 5.083 4.320 0.009 0.000 0.324 135 A C 1.082 178.596 177.584 -0.118 0.000 1.170 135 A CA -0.761 51.191 52.037 -0.142 0.000 0.810 135 A CB 0.817 19.657 19.000 -0.266 0.000 1.198 135 A HN 0.907 nan 8.150 nan 0.000 0.484 136 A N 1.986 124.726 122.820 -0.133 0.000 2.178 136 A HA 0.423 4.748 4.320 0.009 0.000 0.211 136 A C 0.499 178.068 177.584 -0.025 0.000 1.157 136 A CA 1.355 53.371 52.037 -0.035 0.000 0.780 136 A CB -0.284 18.735 19.000 0.032 0.000 0.828 136 A HN 0.941 nan 8.150 nan 0.000 0.476 137 D N -4.165 116.186 120.400 -0.082 0.000 2.838 137 D HA 0.248 4.893 4.640 0.009 0.000 0.334 137 D C 0.513 176.737 176.300 -0.126 0.000 1.315 137 D CA -0.634 53.343 54.000 -0.040 0.000 0.917 137 D CB -0.207 40.644 40.800 0.084 0.000 1.435 137 D HN -0.191 nan 8.370 nan 0.000 0.517 138 M N -0.014 119.523 119.600 -0.105 0.000 2.200 138 M HA 0.108 4.593 4.480 0.009 0.000 0.265 138 M C 2.058 178.176 176.300 -0.304 0.000 1.066 138 M CA 1.777 56.973 55.300 -0.173 0.000 1.127 138 M CB -1.430 31.097 32.600 -0.121 0.000 1.379 138 M HN 0.680 nan 8.290 nan 0.000 0.420 139 A N 0.442 123.060 122.820 -0.337 0.000 1.940 139 A HA -0.005 4.320 4.320 0.009 0.000 0.219 139 A C 2.385 179.659 177.584 -0.518 0.000 1.176 139 A CA 2.063 53.783 52.037 -0.528 0.000 0.631 139 A CB -0.801 17.787 19.000 -0.688 0.000 0.814 139 A HN 0.482 nan 8.150 nan 0.000 0.446 140 A N -1.391 121.104 122.820 -0.542 0.000 2.066 140 A HA -0.075 4.250 4.320 0.009 0.000 0.218 140 A C 2.027 179.193 177.584 -0.697 0.000 1.157 140 A CA 1.200 52.691 52.037 -0.910 0.000 0.670 140 A CB -0.337 17.944 19.000 -1.198 0.000 0.804 140 A HN 0.504 nan 8.150 nan 0.000 0.453 141 Q N -0.262 119.201 119.800 -0.561 0.000 2.135 141 Q HA -0.143 4.202 4.340 0.009 0.000 0.204 141 Q C 2.083 177.490 176.000 -0.987 0.000 0.981 141 Q CA 2.040 57.451 55.803 -0.654 0.000 0.856 141 Q CB -0.907 27.574 28.738 -0.429 0.000 0.902 141 Q HN 0.657 nan 8.270 nan 0.000 0.425 142 T N 0.816 114.932 114.554 -0.731 0.000 2.708 142 T HA -0.122 4.233 4.350 0.009 0.000 0.266 142 T C 1.929 176.294 174.700 -0.559 0.000 1.037 142 T CA 1.846 63.589 62.100 -0.595 0.000 1.146 142 T CB -0.332 68.077 68.868 -0.765 0.000 0.865 142 T HN 0.342 nan 8.240 nan 0.000 0.435 143 T N 1.613 115.792 114.554 -0.625 0.000 2.708 143 T HA -0.101 4.254 4.350 0.009 0.000 0.266 143 T C 1.961 176.091 174.700 -0.950 0.000 1.037 143 T CA 1.372 63.013 62.100 -0.765 0.000 1.146 143 T CB -0.222 68.129 68.868 -0.863 0.000 0.865 143 T HN 0.418 nan 8.240 nan 0.000 0.435 144 K N 0.250 120.134 120.400 -0.860 0.000 2.074 144 K HA -0.216 4.109 4.320 0.009 0.000 0.209 144 K C 2.063 178.435 176.600 -0.380 0.000 1.048 144 K CA 1.774 57.656 56.287 -0.675 0.000 0.926 144 K CB -0.220 31.983 32.500 -0.495 0.000 0.713 144 K HN 0.602 nan 8.250 nan 0.000 0.444 145 H N -0.349 118.571 119.070 -0.250 0.000 2.353 145 H HA -0.050 4.512 4.556 0.009 0.000 0.300 145 H C 1.973 177.235 175.328 -0.110 0.000 1.090 145 H CA 1.489 57.448 56.048 -0.148 0.000 1.327 145 H CB 0.184 29.859 29.762 -0.145 0.000 1.383 145 H HN 0.185 nan 8.280 nan 0.000 0.508 146 K N -0.068 120.319 120.400 -0.022 0.000 2.097 146 K HA -0.142 4.183 4.320 0.009 0.000 0.205 146 K C 1.544 178.236 176.600 0.152 0.000 1.050 146 K CA 1.008 57.321 56.287 0.043 0.000 0.938 146 K CB 0.054 32.576 32.500 0.036 0.000 0.718 146 K HN 0.319 nan 8.250 nan 0.000 0.442 147 W N 1.862 123.023 121.300 -0.232 0.000 2.518 147 W HA 0.005 4.670 4.660 0.009 0.000 0.273 147 W C 1.645 178.088 176.519 -0.127 0.000 1.247 147 W CA 0.341 57.531 57.345 -0.260 0.000 1.288 147 W CB -0.461 28.634 29.460 -0.609 0.000 1.107 147 W HN 0.171 nan 8.180 nan 0.000 0.586 148 E N 0.021 120.283 120.200 0.104 0.000 2.072 148 E HA -0.111 4.244 4.350 0.009 0.000 0.191 148 E C 2.340 178.845 176.600 -0.159 0.000 0.985 148 E CA 1.352 57.790 56.400 0.064 0.000 0.801 148 E CB -0.428 29.330 29.700 0.096 0.000 0.750 148 E HN 0.090 nan 8.360 nan 0.000 0.452 149 A N 1.214 123.977 122.820 -0.094 0.000 1.978 149 A HA -0.085 4.240 4.320 0.009 0.000 0.220 149 A C 2.200 179.688 177.584 -0.160 0.000 1.170 149 A CA 1.640 53.598 52.037 -0.132 0.000 0.636 149 A CB -0.334 18.650 19.000 -0.026 0.000 0.810 149 A HN 0.265 nan 8.150 nan 0.000 0.448 150 A N -2.139 120.636 122.820 -0.075 0.000 2.308 150 A HA 0.276 4.602 4.320 0.009 0.000 0.217 150 A C 0.559 178.189 177.584 0.077 0.000 1.216 150 A CA 0.298 52.349 52.037 0.022 0.000 0.864 150 A CB -0.506 18.509 19.000 0.025 0.000 0.902 150 A HN 0.609 nan 8.150 nan 0.000 0.499 151 H N -1.356 117.757 119.070 0.073 0.000 2.713 151 H HA -0.143 4.418 4.556 0.009 0.000 0.311 151 H C 1.202 176.560 175.328 0.049 0.000 1.175 151 H CA 0.557 56.649 56.048 0.073 0.000 1.143 151 H CB -2.034 27.750 29.762 0.037 0.000 1.434 151 H HN 0.299 nan 8.280 nan 0.000 0.418 152 V N 0.102 120.084 119.914 0.113 0.000 2.343 152 V HA -0.293 3.833 4.120 0.009 0.000 0.247 152 V C 2.688 178.851 176.094 0.115 0.000 1.051 152 V CA 2.174 64.484 62.300 0.017 0.000 1.036 152 V CB -0.661 31.046 31.823 -0.193 0.000 0.654 152 V HN 0.723 nan 8.190 nan 0.000 0.451 153 A N -0.015 122.973 122.820 0.280 0.000 1.908 153 A HA -0.281 4.045 4.320 0.009 0.000 0.218 153 A C 2.110 179.690 177.584 -0.007 0.000 1.181 153 A CA 2.168 54.245 52.037 0.066 0.000 0.627 153 A CB -0.515 18.444 19.000 -0.068 0.000 0.818 153 A HN 0.597 nan 8.150 nan 0.000 0.445 154 E N -0.094 120.132 120.200 0.043 0.000 2.110 154 E HA -0.193 4.162 4.350 0.009 0.000 0.193 154 E C 2.247 178.838 176.600 -0.015 0.000 0.988 154 E CA 1.595 58.002 56.400 0.012 0.000 0.804 154 E CB -0.222 29.502 29.700 0.040 0.000 0.745 154 E HN 0.790 nan 8.360 nan 0.000 0.458 155 Q N -0.272 119.517 119.800 -0.018 0.000 2.083 155 Q HA -0.097 4.249 4.340 0.009 0.000 0.198 155 Q C 1.898 177.863 176.000 -0.058 0.000 0.969 155 Q CA 0.645 56.420 55.803 -0.046 0.000 0.838 155 Q CB -0.035 28.658 28.738 -0.075 0.000 0.900 155 Q HN 0.164 nan 8.270 nan 0.000 0.436 156 L N 0.947 122.114 121.223 -0.093 0.000 2.017 156 L HA -0.180 4.165 4.340 0.009 0.000 0.208 156 L C 2.398 179.261 176.870 -0.011 0.000 1.073 156 L CA 1.765 56.547 54.840 -0.097 0.000 0.745 156 L CB -0.824 41.123 42.059 -0.185 0.000 0.894 156 L HN 0.160 nan 8.230 nan 0.000 0.432 157 R N -0.706 119.762 120.500 -0.054 0.000 2.091 157 R HA -0.198 4.147 4.340 0.009 0.000 0.238 157 R C 2.158 178.393 176.300 -0.109 0.000 1.136 157 R CA 1.532 57.580 56.100 -0.087 0.000 0.959 157 R CB -0.198 30.042 30.300 -0.101 0.000 0.856 157 R HN 0.373 nan 8.270 nan 0.000 0.437 158 A N -0.088 122.696 122.820 -0.060 0.000 1.902 158 A HA -0.219 4.106 4.320 0.009 0.000 0.217 158 A C 1.984 179.559 177.584 -0.016 0.000 1.181 158 A CA 1.350 53.355 52.037 -0.053 0.000 0.623 158 A CB -0.840 18.147 19.000 -0.021 0.000 0.818 158 A HN 0.626 nan 8.150 nan 0.000 0.443 159 Y N 0.564 120.822 120.300 -0.069 0.000 2.114 159 Y HA -0.171 4.384 4.550 0.008 0.000 0.284 159 Y C 1.926 177.834 175.900 0.015 0.000 1.143 159 Y CA 2.037 60.124 58.100 -0.022 0.000 1.135 159 Y CB -0.379 38.052 38.460 -0.048 0.000 0.980 159 Y HN 0.201 nan 8.280 nan 0.000 0.499 160 L N -0.011 121.159 121.223 -0.087 0.000 2.093 160 L HA -0.163 4.183 4.340 0.009 0.000 0.208 160 L C 2.179 178.926 176.870 -0.207 0.000 1.085 160 L CA 1.719 56.506 54.840 -0.088 0.000 0.755 160 L CB -0.470 41.666 42.059 0.127 0.000 0.904 160 L HN 0.260 nan 8.230 nan 0.000 0.435 161 E N -0.484 119.437 120.200 -0.465 0.000 2.371 161 E HA -0.015 4.340 4.350 0.009 0.000 0.194 161 E C 1.722 178.141 176.600 -0.303 0.000 1.012 161 E CA 0.566 56.520 56.400 -0.743 0.000 0.860 161 E CB 0.154 29.343 29.700 -0.852 0.000 0.811 161 E HN 0.537 nan 8.360 nan 0.000 0.502 162 G N 0.456 109.133 108.800 -0.206 0.000 2.508 162 G HA2 -0.085 3.880 3.960 0.009 0.000 0.217 162 G HA3 -0.085 3.880 3.960 0.009 0.000 0.217 162 G C 1.369 176.224 174.900 -0.075 0.000 2.004 162 G CA 0.350 45.386 45.100 -0.108 0.000 0.750 162 G HN 0.028 nan 8.290 nan 0.000 0.730 163 T N 0.570 115.095 114.554 -0.049 0.000 2.685 163 T HA -0.281 4.075 4.350 0.009 0.000 0.268 163 T C 2.275 177.006 174.700 0.052 0.000 1.034 163 T CA 1.675 63.822 62.100 0.079 0.000 1.149 163 T CB -0.692 68.290 68.868 0.190 0.000 0.860 163 T HN 0.374 nan 8.240 nan 0.000 0.449 164 c N 0.888 119.292 118.600 -0.327 0.000 2.429 164 c HA -0.009 4.566 4.570 0.009 0.000 0.277 164 c C 2.765 176.882 174.090 0.044 0.000 1.262 164 c CA 0.520 56.737 56.329 -0.186 0.000 1.733 164 c CB -1.194 41.129 42.510 -0.312 0.000 2.010 164 c HN 0.407 nan 8.230 nan 0.000 0.483 165 V N 0.516 120.445 119.914 0.025 0.000 2.591 165 V HA -0.111 4.014 4.120 0.009 0.000 0.249 165 V C 2.340 178.428 176.094 -0.010 0.000 1.053 165 V CA 2.054 64.390 62.300 0.059 0.000 1.068 165 V CB -0.677 31.226 31.823 0.134 0.000 0.689 165 V HN 0.582 nan 8.190 nan 0.000 0.462 166 E N -0.848 119.329 120.200 -0.038 0.000 2.051 166 E HA -0.244 4.111 4.350 0.009 0.000 0.192 166 E C 2.031 178.439 176.600 -0.319 0.000 0.991 166 E CA 1.867 58.169 56.400 -0.163 0.000 0.799 166 E CB -0.206 29.377 29.700 -0.195 0.000 0.748 166 E HN 0.696 nan 8.360 nan 0.000 0.449 167 W N 0.606 121.779 121.300 -0.212 0.000 2.381 167 W HA -0.098 4.567 4.660 0.008 0.000 0.301 167 W C 2.156 178.218 176.519 -0.762 0.000 1.205 167 W CA 0.144 57.216 57.345 -0.456 0.000 1.285 167 W CB -0.539 28.764 29.460 -0.262 0.000 1.133 167 W HN 0.114 nan 8.180 nan 0.000 0.521 168 L N 1.251 122.358 121.223 -0.195 0.000 1.990 168 L HA -0.222 4.124 4.340 0.009 0.000 0.213 168 L C 2.333 178.984 176.870 -0.365 0.000 1.072 168 L CA 1.964 56.679 54.840 -0.208 0.000 0.755 168 L CB -1.029 40.980 42.059 -0.082 0.000 0.889 168 L HN -0.037 nan 8.230 nan 0.000 0.432 169 R N -0.941 119.366 120.500 -0.322 0.000 2.091 169 R HA -0.206 4.140 4.340 0.009 0.000 0.238 169 R C 2.473 178.600 176.300 -0.289 0.000 1.136 169 R CA 1.757 57.661 56.100 -0.326 0.000 0.959 169 R CB -0.473 29.791 30.300 -0.060 0.000 0.856 169 R HN 0.420 nan 8.270 nan 0.000 0.437 170 R N 0.051 120.359 120.500 -0.320 0.000 2.083 170 R HA -0.198 4.147 4.340 0.009 0.000 0.237 170 R C 1.848 178.059 176.300 -0.149 0.000 1.137 170 R CA 1.728 57.663 56.100 -0.275 0.000 0.951 170 R CB -0.233 29.799 30.300 -0.445 0.000 0.851 170 R HN 0.216 nan 8.270 nan 0.000 0.434 171 Y N 0.884 121.074 120.300 -0.182 0.000 2.200 171 Y HA -0.123 4.432 4.550 0.009 0.000 0.290 171 Y C 2.238 177.814 175.900 -0.540 0.000 1.137 171 Y CA 0.731 58.664 58.100 -0.279 0.000 1.163 171 Y CB -0.753 37.536 38.460 -0.285 0.000 0.988 171 Y HN 0.041 nan 8.280 nan 0.000 0.518 172 L N -0.256 120.707 121.223 -0.433 0.000 2.079 172 L HA -0.238 4.107 4.340 0.009 0.000 0.210 172 L C 2.282 178.959 176.870 -0.322 0.000 1.081 172 L CA 1.602 56.077 54.840 -0.608 0.000 0.752 172 L CB -0.499 40.864 42.059 -1.160 0.000 0.896 172 L HN 0.210 nan 8.230 nan 0.000 0.433 173 E N -0.152 119.952 120.200 -0.158 0.000 2.028 173 E HA -0.167 4.189 4.350 0.009 0.000 0.191 173 E C 1.993 178.566 176.600 -0.045 0.000 0.988 173 E CA 1.164 57.564 56.400 0.000 0.000 0.799 173 E CB 0.010 29.744 29.700 0.057 0.000 0.755 173 E HN 0.421 nan 8.360 nan 0.000 0.447 174 N N -0.072 118.600 118.700 -0.046 0.000 2.188 174 N HA -0.077 4.669 4.740 0.009 0.000 0.184 174 N C 1.306 176.793 175.510 -0.039 0.000 1.018 174 N CA 1.291 54.350 53.050 0.015 0.000 0.858 174 N CB -0.214 38.351 38.487 0.129 0.000 0.989 174 N HN 0.142 nan 8.380 nan 0.000 0.426 175 G N 0.990 109.602 108.800 -0.314 0.000 3.820 175 G HA2 0.037 4.002 3.960 0.009 0.000 0.293 175 G HA3 0.037 4.002 3.960 0.009 0.000 0.293 175 G C 1.128 175.729 174.900 -0.498 0.000 1.152 175 G CA -0.334 44.383 45.100 -0.638 0.000 0.921 175 G HN 0.334 nan 8.290 nan 0.000 0.544 176 K N 0.353 120.605 120.400 -0.246 0.000 2.074 176 K HA -0.184 4.141 4.320 0.009 0.000 0.209 176 K C 1.739 178.275 176.600 -0.107 0.000 1.048 176 K CA 1.483 57.681 56.287 -0.148 0.000 0.926 176 K CB -0.188 32.291 32.500 -0.036 0.000 0.713 176 K HN 0.359 nan 8.250 nan 0.000 0.444 177 E N 0.652 120.806 120.200 -0.078 0.000 2.097 177 E HA -0.180 4.175 4.350 0.009 0.000 0.196 177 E C 1.540 178.101 176.600 -0.065 0.000 1.000 177 E CA 2.098 58.473 56.400 -0.040 0.000 0.804 177 E CB 0.019 29.712 29.700 -0.012 0.000 0.740 177 E HN 0.478 nan 8.360 nan 0.000 0.454 178 T N 0.529 115.010 114.554 -0.122 0.000 2.852 178 T HA 0.011 4.366 4.350 0.009 0.000 0.256 178 T C 1.867 176.445 174.700 -0.203 0.000 1.038 178 T CA 0.788 62.799 62.100 -0.149 0.000 1.141 178 T CB -0.021 68.804 68.868 -0.073 0.000 0.869 178 T HN 0.115 nan 8.240 nan 0.000 0.439 179 L N 0.292 121.360 121.223 -0.260 0.000 2.202 179 L HA 0.157 4.502 4.340 0.009 0.000 0.205 179 L C 1.237 178.120 176.870 0.021 0.000 1.083 179 L CA 0.833 55.570 54.840 -0.171 0.000 0.790 179 L CB -0.214 41.588 42.059 -0.429 0.000 0.942 179 L HN 0.171 nan 8.230 nan 0.000 0.452 180 Q N 1.694 121.493 119.800 -0.002 0.000 3.008 180 Q HA 0.236 4.581 4.340 0.009 0.000 0.307 180 Q C -0.481 175.603 176.000 0.140 0.000 1.273 180 Q CA -0.162 55.725 55.803 0.140 0.000 1.091 180 Q CB 0.410 29.225 28.738 0.129 0.000 1.393 180 Q HN 0.325 nan 8.270 nan 0.000 0.521 181 R N -0.955 119.659 120.500 0.191 0.000 2.707 181 R HA 0.652 4.997 4.340 0.009 0.000 0.272 181 R C -1.151 175.326 176.300 0.295 0.000 1.011 181 R CA -0.653 55.552 56.100 0.176 0.000 0.893 181 R CB 1.658 32.011 30.300 0.089 0.000 1.233 181 R HN 0.124 nan 8.270 nan 0.000 0.464 182 T N -0.650 114.058 114.554 0.257 0.000 2.881 182 T HA 0.395 4.750 4.350 0.009 0.000 0.290 182 T C -1.237 173.635 174.700 0.286 0.000 1.000 182 T CA -0.868 61.426 62.100 0.324 0.000 0.978 182 T CB 1.601 70.618 68.868 0.248 0.000 0.997 182 T HN 0.542 nan 8.240 nan 0.000 0.443 183 D N 2.911 123.522 120.400 0.353 0.000 2.381 183 D HA 0.530 5.176 4.640 0.009 0.000 0.235 183 D C 0.189 176.593 176.300 0.172 0.000 1.068 183 D CA -0.243 53.901 54.000 0.239 0.000 0.832 183 D CB 1.683 42.623 40.800 0.232 0.000 1.101 183 D HN 0.928 nan 8.370 nan 0.000 0.515 184 A N 4.058 126.940 122.820 0.104 0.000 2.425 184 A HA 0.409 4.734 4.320 0.009 0.000 0.249 184 A C -2.086 175.486 177.584 -0.020 0.000 1.084 184 A CA -0.929 51.110 52.037 0.002 0.000 0.781 184 A CB -0.086 18.944 19.000 0.050 0.000 1.019 184 A HN 0.309 nan 8.150 nan 0.000 0.490 185 P HA 0.124 nan 4.420 nan 0.000 0.268 185 P C -0.870 176.464 177.300 0.056 0.000 1.204 185 P CA 0.109 63.221 63.100 0.021 0.000 0.768 185 P CB 0.437 32.034 31.700 -0.171 0.000 0.842 186 K N 1.978 122.452 120.400 0.123 0.000 2.285 186 K HA 0.324 4.649 4.320 0.009 0.000 0.286 186 K C 0.604 177.293 176.600 0.149 0.000 1.072 186 K CA -0.241 56.113 56.287 0.113 0.000 0.913 186 K CB 0.384 32.954 32.500 0.117 0.000 1.067 186 K HN 0.495 nan 8.250 nan 0.000 0.479 187 T N 0.513 115.132 114.554 0.108 0.000 2.885 187 T HA 0.485 4.840 4.350 0.009 0.000 0.285 187 T C -0.449 174.339 174.700 0.146 0.000 1.019 187 T CA -0.902 61.252 62.100 0.091 0.000 1.010 187 T CB 1.403 70.267 68.868 -0.007 0.000 1.022 187 T HN 0.780 nan 8.240 nan 0.000 0.466 188 H N 0.534 119.656 119.070 0.088 0.000 2.981 188 H HA 0.555 5.117 4.556 0.009 0.000 0.327 188 H C -1.840 173.561 175.328 0.121 0.000 1.342 188 H CA -1.374 54.699 56.048 0.043 0.000 1.123 188 H CB 1.267 31.048 29.762 0.032 0.000 1.851 188 H HN 0.659 nan 8.280 nan 0.000 0.531 189 M N 1.677 121.351 119.600 0.123 0.000 2.535 189 M HA 0.401 4.887 4.480 0.009 0.000 0.314 189 M C -0.326 176.282 176.300 0.512 0.000 1.153 189 M CA -0.809 54.613 55.300 0.203 0.000 0.924 189 M CB 2.545 35.081 32.600 -0.107 0.000 1.710 189 M HN 0.799 nan 8.290 nan 0.000 0.451 190 T N -2.543 112.414 114.554 0.673 0.000 2.950 190 T HA 0.539 4.895 4.350 0.009 0.000 0.288 190 T C -0.975 174.063 174.700 0.564 0.000 1.035 190 T CA -0.685 61.781 62.100 0.611 0.000 1.028 190 T CB 1.914 71.115 68.868 0.555 0.000 1.109 190 T HN 0.755 nan 8.240 nan 0.000 0.514 191 H N 0.949 120.055 119.070 0.058 0.000 2.782 191 H HA 0.352 4.915 4.556 0.011 0.000 0.347 191 H C -1.495 173.504 175.328 -0.548 0.000 1.038 191 H CA -0.496 55.408 56.048 -0.240 0.000 1.255 191 H CB 1.235 30.743 29.762 -0.423 0.000 1.623 191 H HN 0.776 nan 8.280 nan 0.000 0.525 192 H N 2.586 121.439 119.070 -0.360 0.000 2.966 192 H HA 0.287 4.847 4.556 0.007 0.000 0.347 192 H C -0.504 174.631 175.328 -0.322 0.000 1.048 192 H CA -0.449 55.476 56.048 -0.204 0.000 1.295 192 H CB 1.912 31.615 29.762 -0.098 0.000 1.744 192 H HN 0.750 nan 8.280 nan 0.000 0.513 193 A N 2.404 125.159 122.820 -0.108 0.000 2.520 193 A HA 0.213 4.538 4.320 0.009 0.000 0.245 193 A C 1.445 178.958 177.584 -0.118 0.000 1.072 193 A CA 0.095 52.050 52.037 -0.137 0.000 0.761 193 A CB 0.025 18.989 19.000 -0.060 0.000 1.004 193 A HN 0.582 nan 8.150 nan 0.000 0.499 194 V N 0.799 120.613 119.914 -0.166 0.000 3.174 194 V HA 0.250 4.375 4.120 0.009 0.000 0.254 194 V C 0.784 176.777 176.094 -0.169 0.000 1.120 194 V CA 1.292 63.505 62.300 -0.145 0.000 1.114 194 V CB -1.580 30.156 31.823 -0.144 0.000 0.756 194 V HN 1.294 nan 8.190 nan 0.000 0.467 195 S N 0.569 116.127 115.700 -0.236 0.000 2.800 195 S HA 0.315 4.790 4.470 0.009 0.000 0.293 195 S C -0.025 174.423 174.600 -0.253 0.000 1.209 195 S CA 0.173 58.203 58.200 -0.284 0.000 0.884 195 S CB 1.080 63.949 63.200 -0.552 0.000 1.244 195 S HN 0.342 nan 8.310 nan 0.000 0.540 196 D N 0.090 120.368 120.400 -0.203 0.000 2.349 196 D HA 0.016 4.661 4.640 0.009 0.000 0.224 196 D C 1.082 177.374 176.300 -0.014 0.000 1.029 196 D CA 0.791 54.752 54.000 -0.064 0.000 0.879 196 D CB -0.656 40.157 40.800 0.022 0.000 0.906 196 D HN 0.809 nan 8.370 nan 0.000 0.528 197 H N -1.902 117.148 119.070 -0.033 0.000 3.233 197 H HA 0.453 5.011 4.556 0.003 0.000 0.263 197 H C -0.250 175.046 175.328 -0.054 0.000 1.168 197 H CA -0.364 55.663 56.048 -0.036 0.000 1.159 197 H CB 0.792 30.537 29.762 -0.028 0.000 1.593 197 H HN 0.053 nan 8.280 nan 0.000 0.580 198 E N 0.717 120.780 120.200 -0.229 0.000 2.408 198 E HA 0.736 5.091 4.350 0.009 0.000 0.275 198 E C -1.420 175.041 176.600 -0.232 0.000 0.935 198 E CA -1.101 55.192 56.400 -0.179 0.000 0.775 198 E CB 3.088 32.692 29.700 -0.160 0.000 1.277 198 E HN 0.341 nan 8.360 nan 0.000 0.455 199 A N 1.088 123.740 122.820 -0.279 0.000 2.486 199 A HA 0.583 4.908 4.320 0.009 0.000 0.300 199 A C -0.804 176.526 177.584 -0.424 0.000 1.048 199 A CA -0.645 51.142 52.037 -0.417 0.000 0.696 199 A CB 1.759 20.371 19.000 -0.648 0.000 1.278 199 A HN 0.411 nan 8.150 nan 0.000 0.405 200 T N 2.889 117.221 114.554 -0.371 0.000 2.780 200 T HA 0.499 4.854 4.350 0.009 0.000 0.294 200 T C -0.194 174.318 174.700 -0.313 0.000 0.949 200 T CA 0.173 62.093 62.100 -0.299 0.000 1.074 200 T CB -0.068 68.693 68.868 -0.177 0.000 0.910 200 T HN 0.407 nan 8.240 nan 0.000 0.501 201 L N 4.106 125.141 121.223 -0.313 0.000 2.305 201 L HA 0.598 4.943 4.340 0.009 0.000 0.284 201 L C 0.326 177.280 176.870 0.140 0.000 1.013 201 L CA -0.781 54.011 54.840 -0.079 0.000 0.819 201 L CB 1.343 43.197 42.059 -0.341 0.000 1.227 201 L HN 0.443 nan 8.230 nan 0.000 0.417 202 R N 2.716 123.446 120.500 0.382 0.000 2.480 202 R HA 0.465 4.810 4.340 0.009 0.000 0.306 202 R C -1.334 175.198 176.300 0.385 0.000 0.958 202 R CA -0.435 55.841 56.100 0.293 0.000 0.861 202 R CB 1.888 32.117 30.300 -0.119 0.000 1.171 202 R HN 0.730 nan 8.270 nan 0.000 0.445 203 c N 6.300 125.096 118.600 0.326 0.000 2.285 203 c HA 0.559 5.135 4.570 0.009 0.000 0.335 203 c C -0.970 173.070 174.090 -0.083 0.000 1.267 203 c CA -0.574 55.777 56.329 0.037 0.000 1.762 203 c CB -0.577 41.741 42.510 -0.320 0.000 2.365 203 c HN 0.889 nan 8.230 nan 0.000 0.527 204 W N 4.168 125.369 121.300 -0.164 0.000 2.606 204 W HA 0.641 5.309 4.660 0.014 0.000 0.332 204 W C -0.099 176.365 176.519 -0.092 0.000 1.052 204 W CA -0.358 56.900 57.345 -0.145 0.000 1.223 204 W CB 1.711 30.845 29.460 -0.544 0.000 1.383 204 W HN 0.917 nan 8.180 nan 0.000 0.524 205 A N 4.177 127.212 122.820 0.358 0.000 2.359 205 A HA 0.869 5.195 4.320 0.009 0.000 0.303 205 A C -1.574 176.348 177.584 0.563 0.000 1.066 205 A CA -0.576 51.647 52.037 0.311 0.000 0.730 205 A CB 0.776 19.813 19.000 0.062 0.000 1.211 205 A HN 0.671 nan 8.150 nan 0.000 0.439 206 L N 1.059 122.559 121.223 0.461 0.000 2.354 206 L HA 0.574 4.919 4.340 0.009 0.000 0.264 206 L C 0.577 177.615 176.870 0.281 0.000 1.008 206 L CA -0.780 54.276 54.840 0.361 0.000 0.819 206 L CB 2.178 44.387 42.059 0.250 0.000 1.339 206 L HN 0.902 nan 8.230 nan 0.000 0.420 207 S N 0.911 116.676 115.700 0.109 0.000 3.698 207 S HA -0.201 4.274 4.470 0.009 0.000 0.338 207 S C -0.353 174.324 174.600 0.128 0.000 1.089 207 S CA 0.962 59.200 58.200 0.063 0.000 0.991 207 S CB -1.772 61.474 63.200 0.077 0.000 0.909 207 S HN 0.558 nan 8.310 nan 0.000 0.485 208 F N -0.993 119.027 119.950 0.116 0.000 2.497 208 F HA 0.888 5.420 4.527 0.008 0.000 0.331 208 F C -0.487 175.517 175.800 0.341 0.000 1.060 208 F CA -1.557 56.488 58.000 0.075 0.000 0.989 208 F CB 0.824 39.690 39.000 -0.223 0.000 1.245 208 F HN 0.064 nan 8.300 nan 0.000 0.486 209 Y N 2.326 122.908 120.300 0.471 0.000 2.424 209 Y HA 0.426 4.981 4.550 0.009 0.000 0.323 209 Y C -2.928 173.279 175.900 0.511 0.000 1.174 209 Y CA -2.156 56.235 58.100 0.486 0.000 1.060 209 Y CB 2.197 40.847 38.460 0.315 0.000 1.314 209 Y HN 0.539 nan 8.280 nan 0.000 0.439 210 P HA 0.203 nan 4.420 nan 0.000 0.286 210 P C -0.177 177.069 177.300 -0.089 0.000 1.293 210 P CA 0.427 63.086 63.100 -0.734 0.000 0.770 210 P CB 0.983 32.320 31.700 -0.606 0.000 1.206 211 A N -1.081 121.496 122.820 -0.404 0.000 2.067 211 A HA -0.054 4.271 4.320 0.009 0.000 0.217 211 A C 1.119 178.685 177.584 -0.030 0.000 1.156 211 A CA 0.761 52.526 52.037 -0.453 0.000 0.683 211 A CB -1.011 17.247 19.000 -1.236 0.000 0.808 211 A HN 0.581 nan 8.150 nan 0.000 0.455 212 E N 0.223 120.345 120.200 -0.129 0.000 2.415 212 E HA 0.404 4.759 4.350 0.009 0.000 0.260 212 E C -0.538 175.995 176.600 -0.112 0.000 1.016 212 E CA 0.428 56.749 56.400 -0.131 0.000 0.924 212 E CB -0.025 29.563 29.700 -0.187 0.000 0.961 212 E HN 0.420 nan 8.360 nan 0.000 0.459 213 I N 2.888 123.396 120.570 -0.104 0.000 3.066 213 I HA 0.397 4.572 4.170 0.009 0.000 0.307 213 I C -1.360 174.679 176.117 -0.130 0.000 1.366 213 I CA -0.460 60.745 61.300 -0.158 0.000 0.972 213 I CB 2.360 40.133 38.000 -0.378 0.000 1.307 213 I HN 0.493 nan 8.210 nan 0.000 0.470 214 T N 5.837 120.314 114.554 -0.128 0.000 2.879 214 T HA 0.615 4.970 4.350 0.009 0.000 0.290 214 T C -1.226 173.413 174.700 -0.102 0.000 0.993 214 T CA -0.403 61.639 62.100 -0.096 0.000 0.975 214 T CB 1.558 70.381 68.868 -0.075 0.000 0.981 214 T HN 0.181 nan 8.240 nan 0.000 0.439 215 L N 3.861 125.029 121.223 -0.092 0.000 2.356 215 L HA 0.744 5.090 4.340 0.009 0.000 0.277 215 L C 0.253 177.075 176.870 -0.081 0.000 0.996 215 L CA -0.252 54.521 54.840 -0.112 0.000 0.822 215 L CB 1.712 43.705 42.059 -0.110 0.000 1.256 215 L HN 0.947 nan 8.230 nan 0.000 0.413 216 T N -1.368 113.129 114.554 -0.094 0.000 2.909 216 T HA 0.598 4.954 4.350 0.009 0.000 0.299 216 T C -1.108 173.575 174.700 -0.028 0.000 1.073 216 T CA -0.742 61.352 62.100 -0.011 0.000 0.999 216 T CB 1.038 69.914 68.868 0.013 0.000 1.098 216 T HN 0.308 nan 8.240 nan 0.000 0.477 217 W N 1.217 122.612 121.300 0.159 0.000 2.469 217 W HA 0.577 5.247 4.660 0.017 0.000 0.320 217 W C 0.317 176.956 176.519 0.199 0.000 1.086 217 W CA -0.545 56.939 57.345 0.232 0.000 1.211 217 W CB 1.649 31.253 29.460 0.241 0.000 1.298 217 W HN 0.637 nan 8.180 nan 0.000 0.525 218 Q N 2.406 122.522 119.800 0.526 0.000 2.345 218 Q HA 0.522 4.867 4.340 0.009 0.000 0.268 218 Q C -0.656 175.470 176.000 0.210 0.000 1.054 218 Q CA -1.275 54.699 55.803 0.284 0.000 0.835 218 Q CB 2.768 31.603 28.738 0.161 0.000 1.339 218 Q HN 0.364 nan 8.270 nan 0.000 0.447 219 R N 1.775 122.263 120.500 -0.020 0.000 2.409 219 R HA 0.138 4.484 4.340 0.009 0.000 0.313 219 R C -1.054 175.152 176.300 -0.158 0.000 0.953 219 R CA -0.247 55.657 56.100 -0.328 0.000 0.849 219 R CB 0.649 30.614 30.300 -0.559 0.000 1.171 219 R HN 0.639 nan 8.270 nan 0.000 0.458 220 D N 3.802 124.135 120.400 -0.113 0.000 2.702 220 D HA -0.208 4.438 4.640 0.009 0.000 0.233 220 D C 0.828 177.124 176.300 -0.007 0.000 1.164 220 D CA 1.974 55.954 54.000 -0.033 0.000 0.638 220 D CB -1.005 39.772 40.800 -0.039 0.000 1.041 220 D HN 1.074 nan 8.370 nan 0.000 0.422 221 G N -0.691 108.121 108.800 0.019 0.000 2.179 221 G HA2 -0.352 3.613 3.960 0.009 0.000 0.260 221 G HA3 -0.352 3.613 3.960 0.009 0.000 0.260 221 G C 0.086 174.975 174.900 -0.019 0.000 0.977 221 G CA 0.474 45.578 45.100 0.008 0.000 0.641 221 G HN 0.507 nan 8.290 nan 0.000 0.533 222 E N 1.301 121.493 120.200 -0.013 0.000 2.216 222 E HA 0.374 4.729 4.350 0.009 0.000 0.279 222 E C -0.556 176.052 176.600 0.014 0.000 0.997 222 E CA -0.818 55.576 56.400 -0.010 0.000 0.817 222 E CB 0.925 30.619 29.700 -0.011 0.000 1.096 222 E HN 0.266 nan 8.360 nan 0.000 0.393 223 D N 2.530 122.937 120.400 0.012 0.000 2.443 223 D HA -0.025 4.620 4.640 0.009 0.000 0.239 223 D C 0.172 176.520 176.300 0.081 0.000 1.136 223 D CA 0.440 54.467 54.000 0.044 0.000 0.879 223 D CB 0.886 41.697 40.800 0.019 0.000 1.195 223 D HN 0.282 nan 8.370 nan 0.000 0.443 224 Q N 1.064 120.950 119.800 0.144 0.000 2.241 224 Q HA 0.030 4.375 4.340 0.009 0.000 0.296 224 Q C 1.324 177.411 176.000 0.144 0.000 0.889 224 Q CA -0.091 55.808 55.803 0.160 0.000 1.089 224 Q CB 0.509 29.398 28.738 0.251 0.000 1.195 224 Q HN 0.560 nan 8.270 nan 0.000 0.451 225 T N -0.678 113.938 114.554 0.104 0.000 2.788 225 T HA -0.188 4.167 4.350 0.009 0.000 0.268 225 T C 1.459 176.201 174.700 0.070 0.000 1.044 225 T CA 1.571 63.723 62.100 0.087 0.000 1.139 225 T CB 0.324 69.225 68.868 0.055 0.000 0.867 225 T HN 0.332 nan 8.240 nan 0.000 0.454 226 Q N 0.065 119.899 119.800 0.056 0.000 2.297 226 Q HA -0.002 4.343 4.340 0.009 0.000 0.204 226 Q C 1.499 177.527 176.000 0.046 0.000 0.962 226 Q CA 1.198 57.027 55.803 0.043 0.000 0.879 226 Q CB 0.179 28.937 28.738 0.033 0.000 0.947 226 Q HN 0.593 nan 8.270 nan 0.000 0.462 227 D N -0.237 120.200 120.400 0.061 0.000 2.349 227 D HA 0.033 4.678 4.640 0.009 0.000 0.214 227 D C -0.197 176.132 176.300 0.049 0.000 1.063 227 D CA 0.365 54.394 54.000 0.049 0.000 0.847 227 D CB 0.600 41.433 40.800 0.055 0.000 0.933 227 D HN 0.047 nan 8.370 nan 0.000 0.513 228 T N 0.908 115.515 114.554 0.089 0.000 2.837 228 T HA 0.162 4.517 4.350 0.009 0.000 0.285 228 T C 0.076 174.838 174.700 0.104 0.000 0.984 228 T CA -0.456 61.723 62.100 0.132 0.000 1.049 228 T CB 2.331 71.336 68.868 0.229 0.000 0.947 228 T HN -0.046 nan 8.240 nan 0.000 0.472 229 E N 3.035 123.312 120.200 0.129 0.000 2.081 229 E HA 0.362 4.717 4.350 0.009 0.000 0.281 229 E C -1.262 175.362 176.600 0.040 0.000 0.986 229 E CA -0.715 55.741 56.400 0.094 0.000 0.796 229 E CB 0.481 30.279 29.700 0.164 0.000 1.085 229 E HN 0.283 nan 8.360 nan 0.000 0.398 230 L N 6.801 127.977 121.223 -0.078 0.000 2.298 230 L HA 0.304 4.649 4.340 0.009 0.000 0.284 230 L C -0.631 176.027 176.870 -0.354 0.000 1.013 230 L CA -0.778 53.959 54.840 -0.172 0.000 0.824 230 L CB 1.392 43.404 42.059 -0.077 0.000 1.221 230 L HN 0.421 nan 8.230 nan 0.000 0.418 231 V N 1.669 121.182 119.914 -0.668 0.000 3.036 231 V HA 0.564 4.689 4.120 0.009 0.000 0.308 231 V C 0.228 176.112 176.094 -0.350 0.000 1.070 231 V CA -0.862 61.067 62.300 -0.618 0.000 1.056 231 V CB 1.177 32.412 31.823 -0.979 0.000 1.084 231 V HN 0.850 nan 8.190 nan 0.000 0.471 232 E N 1.671 121.726 120.200 -0.241 0.000 2.415 232 E HA 0.174 4.529 4.350 0.009 0.000 0.263 232 E C 0.133 176.675 176.600 -0.095 0.000 0.995 232 E CA 0.224 56.542 56.400 -0.138 0.000 0.915 232 E CB 0.247 29.887 29.700 -0.101 0.000 0.951 232 E HN 0.913 nan 8.360 nan 0.000 0.449 233 T N 6.088 120.619 114.554 -0.038 0.000 2.905 233 T HA 0.080 4.436 4.350 0.009 0.000 0.299 233 T C 0.014 174.772 174.700 0.096 0.000 1.024 233 T CA 0.298 62.433 62.100 0.059 0.000 1.151 233 T CB -0.050 68.856 68.868 0.063 0.000 0.987 233 T HN 0.486 nan 8.240 nan 0.000 0.535 234 R N 3.200 123.804 120.500 0.175 0.000 2.744 234 R HA 0.565 4.910 4.340 0.009 0.000 0.279 234 R C -3.296 173.137 176.300 0.221 0.000 0.977 234 R CA -2.508 53.697 56.100 0.175 0.000 0.906 234 R CB 1.509 31.869 30.300 0.099 0.000 1.197 234 R HN 0.271 nan 8.270 nan 0.000 0.463 235 P HA 0.089 nan 4.420 nan 0.000 0.276 235 P C -0.014 177.198 177.300 -0.147 0.000 1.230 235 P CA -0.134 62.860 63.100 -0.177 0.000 0.776 235 P CB 1.655 33.277 31.700 -0.130 0.000 0.888 236 A N 3.182 125.857 122.820 -0.241 0.000 2.067 236 A HA 0.281 4.607 4.320 0.009 0.000 0.217 236 A C 1.686 179.201 177.584 -0.114 0.000 1.156 236 A CA 1.417 53.378 52.037 -0.127 0.000 0.683 236 A CB -1.204 17.719 19.000 -0.128 0.000 0.808 236 A HN 0.694 nan 8.150 nan 0.000 0.455 237 G N -0.094 108.610 108.800 -0.161 0.000 2.195 237 G HA2 -0.250 3.715 3.960 0.009 0.000 0.224 237 G HA3 -0.250 3.715 3.960 0.009 0.000 0.224 237 G C 0.324 175.158 174.900 -0.110 0.000 0.990 237 G CA 0.764 45.796 45.100 -0.115 0.000 0.639 237 G HN 0.800 nan 8.290 nan 0.000 0.514 238 D N -0.132 120.191 120.400 -0.129 0.000 2.402 238 D HA 0.445 5.091 4.640 0.009 0.000 0.216 238 D C 1.659 177.888 176.300 -0.118 0.000 1.128 238 D CA 0.470 54.409 54.000 -0.101 0.000 0.833 238 D CB -0.236 40.517 40.800 -0.077 0.000 0.971 238 D HN 1.572 nan 8.370 nan 0.000 0.503 239 G N -0.053 108.641 108.800 -0.175 0.000 2.176 239 G HA2 -0.224 3.741 3.960 0.009 0.000 0.232 239 G HA3 -0.224 3.741 3.960 0.009 0.000 0.232 239 G C 0.430 175.210 174.900 -0.199 0.000 0.986 239 G CA 0.354 45.352 45.100 -0.169 0.000 0.643 239 G HN 0.827 nan 8.290 nan 0.000 0.522 240 T N -1.780 112.592 114.554 -0.304 0.000 2.927 240 T HA 0.845 5.200 4.350 0.009 0.000 0.286 240 T C -0.376 173.909 174.700 -0.692 0.000 1.040 240 T CA -0.920 61.025 62.100 -0.259 0.000 1.010 240 T CB 2.482 71.288 68.868 -0.102 0.000 1.177 240 T HN 0.445 nan 8.240 nan 0.000 0.546 241 F N -0.330 119.352 119.950 -0.447 0.000 2.631 241 F HA 0.668 5.200 4.527 0.008 0.000 0.328 241 F C 0.306 175.555 175.800 -0.919 0.000 1.067 241 F CA -0.954 56.650 58.000 -0.660 0.000 0.969 241 F CB 2.435 40.999 39.000 -0.727 0.000 1.332 241 F HN 0.596 nan 8.300 nan 0.000 0.490 242 Q N 0.777 120.463 119.800 -0.190 0.000 2.495 242 Q HA 0.663 5.008 4.340 0.009 0.000 0.287 242 Q C -1.526 174.700 176.000 0.378 0.000 1.078 242 Q CA -1.350 54.560 55.803 0.178 0.000 0.793 242 Q CB 3.852 32.761 28.738 0.285 0.000 1.459 242 Q HN 0.533 nan 8.270 nan 0.000 0.422 243 K N 0.987 121.674 120.400 0.479 0.000 2.610 243 K HA 0.432 4.758 4.320 0.009 0.000 0.278 243 K C -2.048 174.631 176.600 0.131 0.000 0.964 243 K CA -0.591 55.828 56.287 0.219 0.000 0.859 243 K CB 1.784 34.427 32.500 0.237 0.000 1.434 243 K HN 0.753 nan 8.250 nan 0.000 0.410 244 W N 0.938 122.103 121.300 -0.225 0.000 3.083 244 W HA 0.832 5.493 4.660 0.001 0.000 0.333 244 W C -1.895 174.484 176.519 -0.234 0.000 1.217 244 W CA -1.088 55.988 57.345 -0.449 0.000 1.170 244 W CB 1.398 30.165 29.460 -1.156 0.000 1.437 244 W HN 0.684 nan 8.180 nan 0.000 0.557 245 A N 1.320 124.337 122.820 0.328 0.000 2.393 245 A HA 0.880 5.205 4.320 0.009 0.000 0.306 245 A C -1.383 176.634 177.584 0.723 0.000 1.050 245 A CA -0.518 51.770 52.037 0.419 0.000 0.724 245 A CB 1.356 20.503 19.000 0.244 0.000 1.248 245 A HN 1.303 nan 8.150 nan 0.000 0.424 246 A N 1.090 124.285 122.820 0.626 0.000 2.435 246 A HA 0.873 5.198 4.320 0.009 0.000 0.304 246 A C -0.468 177.120 177.584 0.006 0.000 1.064 246 A CA -0.188 52.044 52.037 0.325 0.000 0.727 246 A CB 1.495 20.592 19.000 0.163 0.000 1.284 246 A HN 2.209 nan 8.150 nan 0.000 0.415 247 V N -0.861 118.819 119.914 -0.390 0.000 2.876 247 V HA 0.841 4.967 4.120 0.009 0.000 0.312 247 V C -0.677 175.161 176.094 -0.425 0.000 1.085 247 V CA -0.842 61.187 62.300 -0.451 0.000 0.945 247 V CB 1.378 32.766 31.823 -0.724 0.000 1.017 247 V HN 0.702 nan 8.190 nan 0.000 0.428 248 V N 3.543 123.277 119.914 -0.301 0.000 2.398 248 V HA 0.663 4.788 4.120 0.009 0.000 0.286 248 V C -0.066 175.846 176.094 -0.303 0.000 1.026 248 V CA -0.302 61.832 62.300 -0.277 0.000 0.868 248 V CB 1.410 33.135 31.823 -0.164 0.000 0.982 248 V HN 0.788 nan 8.190 nan 0.000 0.443 249 V N 6.694 126.387 119.914 -0.367 0.000 2.914 249 V HA 0.494 4.619 4.120 0.009 0.000 0.314 249 V C -2.499 173.482 176.094 -0.188 0.000 1.084 249 V CA -2.334 59.746 62.300 -0.367 0.000 0.963 249 V CB 2.791 34.166 31.823 -0.748 0.000 1.025 249 V HN 0.702 nan 8.190 nan 0.000 0.432 250 P HA 0.155 nan 4.420 nan 0.000 0.267 250 P C -0.425 176.858 177.300 -0.029 0.000 1.209 250 P CA 0.085 63.177 63.100 -0.013 0.000 0.763 250 P CB 0.317 32.039 31.700 0.037 0.000 0.816 251 S N 2.653 118.335 115.700 -0.029 0.000 2.563 251 S HA 0.296 4.771 4.470 0.009 0.000 0.294 251 S C 1.602 176.203 174.600 0.002 0.000 1.279 251 S CA 1.132 59.318 58.200 -0.023 0.000 1.069 251 S CB -0.453 62.740 63.200 -0.010 0.000 0.828 251 S HN 0.899 nan 8.310 nan 0.000 0.497 252 G N 2.741 111.539 108.800 -0.003 0.000 2.278 252 G HA2 -0.211 3.754 3.960 0.009 0.000 0.210 252 G HA3 -0.211 3.754 3.960 0.009 0.000 0.210 252 G C 0.496 175.417 174.900 0.035 0.000 1.000 252 G CA 0.012 45.118 45.100 0.011 0.000 0.635 252 G HN 0.617 nan 8.290 nan 0.000 0.495 253 Q N 0.128 119.962 119.800 0.057 0.000 2.280 253 Q HA 0.255 4.600 4.340 0.009 0.000 0.201 253 Q C 1.814 177.946 176.000 0.219 0.000 0.890 253 Q CA 0.402 56.288 55.803 0.138 0.000 0.947 253 Q CB 0.218 29.078 28.738 0.204 0.000 1.081 253 Q HN 0.626 nan 8.270 nan 0.000 0.502 254 E N 0.892 121.141 120.200 0.082 0.000 2.130 254 E HA -0.244 4.111 4.350 0.009 0.000 0.196 254 E C 1.468 178.243 176.600 0.293 0.000 0.998 254 E CA 1.298 57.709 56.400 0.019 0.000 0.806 254 E CB 0.066 29.578 29.700 -0.313 0.000 0.738 254 E HN 0.268 nan 8.360 nan 0.000 0.459 255 Q N -0.184 119.764 119.800 0.246 0.000 2.436 255 Q HA 0.026 4.371 4.340 0.009 0.000 0.209 255 Q C 1.577 177.728 176.000 0.251 0.000 0.965 255 Q CA 0.678 56.649 55.803 0.281 0.000 0.910 255 Q CB 0.109 28.954 28.738 0.178 0.000 0.980 255 Q HN 0.189 nan 8.270 nan 0.000 0.491 256 R N -0.997 119.634 120.500 0.218 0.000 2.193 256 R HA 0.002 4.348 4.340 0.009 0.000 0.213 256 R C -0.158 176.174 176.300 0.053 0.000 1.055 256 R CA 0.459 56.602 56.100 0.072 0.000 0.995 256 R CB 0.169 30.424 30.300 -0.075 0.000 0.893 256 R HN 0.223 nan 8.270 nan 0.000 0.459 257 Y N 0.778 121.257 120.300 0.298 0.000 2.320 257 Y HA 0.175 4.725 4.550 0.001 0.000 0.334 257 Y C 0.547 176.787 175.900 0.566 0.000 1.055 257 Y CA -0.403 57.958 58.100 0.435 0.000 1.143 257 Y CB 1.734 40.427 38.460 0.388 0.000 1.193 257 Y HN -0.094 nan 8.280 nan 0.000 0.477 258 T N -0.322 114.618 114.554 0.644 0.000 2.893 258 T HA 0.471 4.826 4.350 0.009 0.000 0.293 258 T C -0.971 173.743 174.700 0.025 0.000 1.027 258 T CA -0.891 61.375 62.100 0.277 0.000 0.988 258 T CB 1.119 70.047 68.868 0.101 0.000 1.043 258 T HN 0.752 nan 8.240 nan 0.000 0.461 259 c N 3.615 121.881 118.600 -0.556 0.000 2.358 259 c HA 0.666 5.241 4.570 0.009 0.000 0.342 259 c C -0.565 173.121 174.090 -0.672 0.000 1.234 259 c CA -0.286 55.514 56.329 -0.882 0.000 1.969 259 c CB -0.437 41.377 42.510 -1.161 0.000 2.346 259 c HN 1.014 nan 8.230 nan 0.000 0.525 260 H N 3.924 122.793 119.070 -0.335 0.000 2.689 260 H HA 0.491 5.052 4.556 0.008 0.000 0.346 260 H C -1.055 174.161 175.328 -0.188 0.000 1.037 260 H CA -0.331 55.598 56.048 -0.197 0.000 1.234 260 H CB 1.890 31.578 29.762 -0.124 0.000 1.572 260 H HN 0.506 nan 8.280 nan 0.000 0.524 261 V N 4.198 124.061 119.914 -0.085 0.000 2.409 261 V HA 0.232 4.357 4.120 0.009 0.000 0.291 261 V C -0.305 175.752 176.094 -0.061 0.000 1.020 261 V CA -0.737 61.502 62.300 -0.102 0.000 0.848 261 V CB 1.834 33.577 31.823 -0.133 0.000 0.990 261 V HN 0.715 nan 8.190 nan 0.000 0.430 262 Q N 4.036 123.798 119.800 -0.064 0.000 2.333 262 Q HA 0.658 5.003 4.340 0.009 0.000 0.267 262 Q C -0.991 174.988 176.000 -0.034 0.000 1.012 262 Q CA -0.608 55.168 55.803 -0.044 0.000 0.824 262 Q CB 2.598 31.304 28.738 -0.053 0.000 1.290 262 Q HN 0.809 nan 8.270 nan 0.000 0.449 263 H N 1.165 120.163 119.070 -0.121 0.000 3.112 263 H HA 0.011 4.572 4.556 0.008 0.000 0.347 263 H C -0.144 175.143 175.328 -0.069 0.000 1.188 263 H CA -0.161 55.809 56.048 -0.131 0.000 1.240 263 H CB 1.642 31.290 29.762 -0.190 0.000 1.920 263 H HN 0.914 nan 8.280 nan 0.000 0.535 264 E N 2.021 121.959 120.200 -0.437 0.000 2.209 264 E HA -0.074 4.281 4.350 0.009 0.000 0.196 264 E C 1.427 178.054 176.600 0.045 0.000 0.993 264 E CA 1.281 57.577 56.400 -0.173 0.000 0.819 264 E CB -0.092 29.473 29.700 -0.225 0.000 0.745 264 E HN 0.623 nan 8.360 nan 0.000 0.477 265 G N 1.058 110.046 108.800 0.314 0.000 2.650 265 G HA2 0.024 3.989 3.960 0.009 0.000 0.214 265 G HA3 0.024 3.989 3.960 0.009 0.000 0.214 265 G C 0.554 175.555 174.900 0.167 0.000 1.136 265 G CA -0.151 45.119 45.100 0.283 0.000 0.789 265 G HN 0.097 nan 8.290 nan 0.000 0.536 266 L N 0.832 122.142 121.223 0.146 0.000 2.305 266 L HA 0.246 4.591 4.340 0.009 0.000 0.281 266 L C -1.081 175.816 176.870 0.045 0.000 1.085 266 L CA -1.732 53.150 54.840 0.071 0.000 0.813 266 L CB 1.801 43.889 42.059 0.048 0.000 1.157 266 L HN -0.062 nan 8.230 nan 0.000 0.436 267 P HA -0.082 nan 4.420 nan 0.000 0.216 267 P C -0.406 176.902 177.300 0.013 0.000 1.150 267 P CA 1.380 64.493 63.100 0.022 0.000 0.837 267 P CB 0.269 31.981 31.700 0.019 0.000 0.786 268 K N -1.533 118.873 120.400 0.010 0.000 2.502 268 K HA 0.410 4.735 4.320 0.009 0.000 0.257 268 K C -2.855 173.745 176.600 0.000 0.000 0.938 268 K CA -2.413 53.876 56.287 0.003 0.000 0.819 268 K CB 1.714 34.214 32.500 0.001 0.000 1.333 268 K HN -0.266 nan 8.250 nan 0.000 0.434 269 P HA 0.028 nan 4.420 nan 0.000 0.265 269 P C -0.846 176.447 177.300 -0.012 0.000 1.193 269 P CA 0.138 63.236 63.100 -0.004 0.000 0.765 269 P CB 0.410 32.114 31.700 0.007 0.000 0.823 270 L N 2.335 123.536 121.223 -0.036 0.000 2.325 270 L HA 0.453 4.798 4.340 0.009 0.000 0.279 270 L C 0.573 177.364 176.870 -0.131 0.000 1.054 270 L CA -0.254 54.543 54.840 -0.072 0.000 0.804 270 L CB 1.247 43.254 42.059 -0.087 0.000 1.200 270 L HN 0.259 nan 8.230 nan 0.000 0.436 271 T N 3.440 117.890 114.554 -0.173 0.000 2.792 271 T HA 0.608 4.963 4.350 0.009 0.000 0.280 271 T C -0.498 174.019 174.700 -0.305 0.000 0.990 271 T CA -0.436 61.452 62.100 -0.352 0.000 0.960 271 T CB 1.326 70.042 68.868 -0.253 0.000 0.939 271 T HN 0.117 nan 8.240 nan 0.000 0.439 272 L N 3.739 124.728 121.223 -0.389 0.000 2.325 272 L HA 0.675 5.020 4.340 0.009 0.000 0.278 272 L C 0.423 177.087 176.870 -0.344 0.000 1.023 272 L CA -0.387 54.253 54.840 -0.333 0.000 0.811 272 L CB 1.426 43.272 42.059 -0.354 0.000 1.249 272 L HN 0.484 nan 8.230 nan 0.000 0.431 273 R N 1.174 121.493 120.500 -0.302 0.000 2.836 273 R HA 0.334 4.679 4.340 0.009 0.000 0.269 273 R C -0.900 175.249 176.300 -0.251 0.000 1.010 273 R CA -0.596 55.388 56.100 -0.192 0.000 0.930 273 R CB 1.298 31.567 30.300 -0.051 0.000 1.218 273 R HN 0.564 nan 8.270 nan 0.000 0.473 274 W N 1.290 122.659 121.300 0.115 0.000 3.194 274 W HA 0.162 4.827 4.660 0.008 0.000 0.408 274 W C 0.234 176.788 176.519 0.058 0.000 1.072 274 W CA -0.040 57.364 57.345 0.099 0.000 1.953 274 W CB 0.624 30.164 29.460 0.134 0.000 1.091 274 W HN 0.531 nan 8.180 nan 0.000 0.699 275 E N 0.000 120.314 120.200 0.190 0.000 2.725 275 E HA 0.000 4.355 4.350 0.009 0.000 0.291 275 E CA 0.000 56.476 56.400 0.126 0.000 0.976 275 E CB 0.000 29.774 29.700 0.124 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440