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 1e5k_1_A DATA FIRST_RESID 4 DATA SEQUENCE MTTITGVVLA GGKARRMGGV DKGLLELNGK PLWQHVADAL MTQLSHVVVN DATA SEQUENCE ANRHQEIYQA SGLKVIEDSL ADYPGPLAGM LSVMQQEAGE WFLFCPCDTP DATA SEQUENCE YIPPDLAARL NHQRKDAPVV WVHDGERDHP TIALVNRAIE PLLLEYLQAG DATA SEQUENCE ERRVMVFMRL AGGHAVDFSD HKDAFVNVNT PEELARWQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.287 176.300 -0.021 0.000 1.140 4 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 4 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 5 T N -2.733 111.807 114.554 -0.024 0.000 2.924 5 T HA 0.621 4.967 4.350 -0.007 0.000 0.291 5 T C 1.048 175.751 174.700 0.004 0.000 1.045 5 T CA 0.478 62.576 62.100 -0.003 0.000 1.015 5 T CB 1.365 70.242 68.868 0.015 0.000 1.103 5 T HN 1.129 nan 8.240 nan 0.000 0.496 6 T N -0.035 114.526 114.554 0.012 0.000 2.851 6 T HA 0.229 4.575 4.350 -0.007 0.000 0.262 6 T C 0.736 175.467 174.700 0.050 0.000 1.043 6 T CA 0.456 62.579 62.100 0.037 0.000 1.140 6 T CB -0.511 68.357 68.868 0.000 0.000 0.872 6 T HN 0.651 nan 8.240 nan 0.000 0.446 7 I N 1.611 122.181 120.570 -0.000 0.000 2.436 7 I HA 0.317 4.483 4.170 -0.007 0.000 0.289 7 I C -0.693 175.385 176.117 -0.065 0.000 1.010 7 I CA -0.832 60.456 61.300 -0.021 0.000 1.098 7 I CB 2.314 40.302 38.000 -0.020 0.000 1.266 7 I HN -0.033 nan 8.210 nan 0.000 0.434 8 T N 4.691 119.131 114.554 -0.189 0.000 2.780 8 T HA 0.353 4.698 4.350 -0.007 0.000 0.294 8 T C 0.484 175.127 174.700 -0.095 0.000 0.949 8 T CA -0.438 61.591 62.100 -0.118 0.000 1.074 8 T CB 1.105 69.883 68.868 -0.150 0.000 0.910 8 T HN 0.770 nan 8.240 nan 0.000 0.501 9 G N 1.786 110.545 108.800 -0.067 0.000 2.415 9 G HA2 0.520 4.476 3.960 -0.007 0.000 0.269 9 G HA3 0.520 4.476 3.960 -0.007 0.000 0.269 9 G C -0.869 174.010 174.900 -0.034 0.000 1.209 9 G CA -0.377 44.699 45.100 -0.040 0.000 0.835 9 G HN 0.651 nan 8.290 nan 0.000 0.534 10 V N 2.406 122.313 119.914 -0.011 0.000 2.569 10 V HA 0.238 4.353 4.120 -0.007 0.000 0.301 10 V C -0.129 176.063 176.094 0.162 0.000 1.044 10 V CA -0.755 61.581 62.300 0.059 0.000 0.874 10 V CB 1.757 33.586 31.823 0.009 0.000 1.002 10 V HN 0.586 nan 8.190 nan 0.000 0.424 11 V N 6.193 126.215 119.914 0.180 0.000 2.432 11 V HA 0.338 4.453 4.120 -0.007 0.000 0.271 11 V C 0.141 176.333 176.094 0.164 0.000 1.046 11 V CA -0.303 62.128 62.300 0.219 0.000 0.945 11 V CB 1.324 33.355 31.823 0.346 0.000 0.992 11 V HN 0.647 nan 8.190 nan 0.000 0.471 12 L N 5.012 126.331 121.223 0.160 0.000 2.282 12 L HA 0.463 4.799 4.340 -0.007 0.000 0.287 12 L C 0.922 177.817 176.870 0.042 0.000 1.075 12 L CA -0.118 54.771 54.840 0.082 0.000 0.839 12 L CB 0.913 43.017 42.059 0.075 0.000 1.219 12 L HN 0.762 nan 8.230 nan 0.000 0.434 13 A N 3.246 126.036 122.820 -0.050 0.000 2.842 13 A HA 0.618 4.933 4.320 -0.007 0.000 0.298 13 A C 0.929 178.443 177.584 -0.116 0.000 1.293 13 A CA 0.161 52.154 52.037 -0.073 0.000 0.959 13 A CB -0.319 18.550 19.000 -0.219 0.000 1.119 13 A HN 0.872 nan 8.150 nan 0.000 0.564 14 G N -1.585 107.168 108.800 -0.079 0.000 2.760 14 G HA2 0.352 4.308 3.960 -0.007 0.000 0.246 14 G HA3 0.352 4.308 3.960 -0.007 0.000 0.246 14 G C 0.314 175.154 174.900 -0.100 0.000 1.359 14 G CA -0.399 44.661 45.100 -0.066 0.000 0.861 14 G HN 1.600 nan 8.290 nan 0.000 0.541 15 G N -2.086 106.666 108.800 -0.080 0.000 3.187 15 G HA2 0.908 4.864 3.960 -0.007 0.000 0.175 15 G HA3 0.908 4.864 3.960 -0.007 0.000 0.175 15 G C 1.211 176.065 174.900 -0.076 0.000 1.112 15 G CA 2.061 47.106 45.100 -0.092 0.000 0.821 15 G HN 2.453 nan 8.290 nan 0.000 0.636 16 K N -1.035 119.322 120.400 -0.073 0.000 7.614 16 K HA 0.061 4.376 4.320 -0.007 0.000 0.367 16 K C 2.157 178.720 176.600 -0.062 0.000 0.578 16 K CA 3.665 59.915 56.287 -0.062 0.000 1.269 16 K CB -2.129 30.343 32.500 -0.047 0.000 0.795 16 K HN 2.775 nan 8.250 nan 0.000 0.991 17 A N -1.766 121.024 122.820 -0.050 0.000 2.546 17 A HA 0.348 4.664 4.320 -0.007 0.000 0.295 17 A C 1.315 178.873 177.584 -0.042 0.000 1.455 17 A CA 2.125 54.134 52.037 -0.047 0.000 0.730 17 A CB -2.420 16.536 19.000 -0.072 0.000 1.111 17 A HN 2.564 nan 8.150 nan 0.000 0.411 18 R N -0.797 119.684 120.500 -0.032 0.000 2.426 18 R HA 0.645 4.980 4.340 -0.007 0.000 0.263 18 R C 0.793 177.079 176.300 -0.023 0.000 0.961 18 R CA 1.898 57.980 56.100 -0.030 0.000 1.086 18 R CB -0.582 29.700 30.300 -0.029 0.000 1.186 18 R HN 2.474 nan 8.270 nan 0.000 0.537 19 R N -1.840 118.649 120.500 -0.019 0.000 3.008 19 R HA 0.635 4.970 4.340 -0.007 0.000 0.284 19 R C 0.372 176.665 176.300 -0.011 0.000 1.187 19 R CA 0.030 56.122 56.100 -0.013 0.000 1.139 19 R CB -1.247 29.049 30.300 -0.007 0.000 1.273 19 R HN 1.491 nan 8.270 nan 0.000 0.410 20 M N 1.537 121.129 119.600 -0.013 0.000 3.350 20 M HA 0.279 4.755 4.480 -0.007 0.000 0.367 20 M C 2.208 178.508 176.300 -0.001 0.000 1.813 20 M CA 2.312 57.604 55.300 -0.013 0.000 1.556 20 M CB -2.345 30.254 32.600 -0.003 0.000 1.644 20 M HN 2.816 nan 8.290 nan 0.000 0.499 21 G N 0.104 108.897 108.800 -0.011 0.000 4.475 21 G HA2 0.062 4.018 3.960 -0.007 0.000 0.240 21 G HA3 0.062 4.018 3.960 -0.007 0.000 0.240 21 G C 1.583 176.499 174.900 0.028 0.000 1.662 21 G CA 1.960 47.063 45.100 0.006 0.000 1.658 21 G HN 3.364 nan 8.290 nan 0.000 0.824 22 G N -1.917 106.910 108.800 0.046 0.000 2.548 22 G HA2 0.205 4.161 3.960 -0.007 0.000 0.208 22 G HA3 0.205 4.161 3.960 -0.007 0.000 0.208 22 G C 0.056 174.997 174.900 0.069 0.000 1.308 22 G CA 0.459 45.586 45.100 0.045 0.000 0.924 22 G HN 1.695 nan 8.290 nan 0.000 0.540 23 V N 1.456 121.404 119.914 0.056 0.000 2.788 23 V HA 0.274 4.389 4.120 -0.007 0.000 0.307 23 V C 0.723 176.874 176.094 0.094 0.000 1.069 23 V CA 0.916 63.255 62.300 0.065 0.000 1.173 23 V CB 1.476 33.327 31.823 0.047 0.000 0.925 23 V HN 0.743 nan 8.190 nan 0.000 0.492 24 D N 3.625 124.097 120.400 0.119 0.000 2.456 24 D HA 0.152 4.788 4.640 -0.007 0.000 0.219 24 D C 0.896 177.280 176.300 0.139 0.000 1.126 24 D CA -0.300 53.803 54.000 0.173 0.000 0.890 24 D CB 0.956 41.919 40.800 0.273 0.000 1.025 24 D HN 0.573 nan 8.370 nan 0.000 0.511 25 K N 1.995 122.470 120.400 0.126 0.000 2.063 25 K HA -0.113 4.203 4.320 -0.007 0.000 0.208 25 K C 1.849 178.541 176.600 0.153 0.000 1.048 25 K CA 1.486 57.840 56.287 0.111 0.000 0.928 25 K CB -0.062 32.493 32.500 0.092 0.000 0.713 25 K HN 0.467 nan 8.250 nan 0.000 0.442 26 G N 0.395 109.335 108.800 0.233 0.000 2.448 26 G HA2 -0.175 3.780 3.960 -0.007 0.000 0.219 26 G HA3 -0.175 3.780 3.960 -0.007 0.000 0.219 26 G C 1.235 176.333 174.900 0.330 0.000 1.127 26 G CA 0.511 45.824 45.100 0.354 0.000 0.766 26 G HN 0.228 nan 8.290 nan 0.000 0.552 27 L N 0.214 121.543 121.223 0.176 0.000 2.567 27 L HA 0.317 4.653 4.340 -0.007 0.000 0.225 27 L C 0.750 177.652 176.870 0.054 0.000 1.119 27 L CA -0.438 54.441 54.840 0.066 0.000 0.871 27 L CB -0.118 41.901 42.059 -0.067 0.000 1.036 27 L HN 0.086 nan 8.230 nan 0.000 0.459 28 L N 0.799 122.062 121.223 0.067 0.000 2.485 28 L HA -0.002 4.334 4.340 -0.007 0.000 0.275 28 L C 0.401 177.293 176.870 0.037 0.000 1.207 28 L CA 0.430 55.293 54.840 0.038 0.000 0.855 28 L CB 0.273 42.354 42.059 0.036 0.000 1.114 28 L HN 0.146 nan 8.230 nan 0.000 0.485 29 E N 2.855 123.069 120.200 0.022 0.000 2.156 29 E HA 0.358 4.704 4.350 -0.007 0.000 0.279 29 E C -1.026 175.589 176.600 0.026 0.000 0.965 29 E CA -0.781 55.637 56.400 0.029 0.000 0.789 29 E CB 2.087 31.797 29.700 0.016 0.000 1.098 29 E HN 0.200 nan 8.360 nan 0.000 0.397 30 L N 4.624 125.878 121.223 0.051 0.000 2.294 30 L HA 0.345 4.680 4.340 -0.007 0.000 0.283 30 L C -0.671 176.279 176.870 0.134 0.000 1.015 30 L CA -0.385 54.460 54.840 0.009 0.000 0.831 30 L CB 0.459 42.371 42.059 -0.246 0.000 1.217 30 L HN 0.460 nan 8.230 nan 0.000 0.420 31 N N 4.261 123.008 118.700 0.078 0.000 2.740 31 N HA -0.207 4.528 4.740 -0.007 0.000 0.248 31 N C 0.987 176.535 175.510 0.064 0.000 1.062 31 N CA 1.259 54.357 53.050 0.080 0.000 0.704 31 N CB -1.389 37.163 38.487 0.109 0.000 0.968 31 N HN 1.266 nan 8.380 nan 0.000 0.547 32 G N -0.942 107.884 108.800 0.043 0.000 2.184 32 G HA2 -0.377 3.579 3.960 -0.007 0.000 0.264 32 G HA3 -0.377 3.579 3.960 -0.007 0.000 0.264 32 G C -0.016 174.881 174.900 -0.005 0.000 0.975 32 G CA 1.006 46.113 45.100 0.013 0.000 0.642 32 G HN 0.719 nan 8.290 nan 0.000 0.536 33 K N 1.028 121.439 120.400 0.018 0.000 2.323 33 K HA 0.572 4.888 4.320 -0.007 0.000 0.259 33 K C -2.758 173.848 176.600 0.011 0.000 0.947 33 K CA -2.458 53.785 56.287 -0.073 0.000 0.819 33 K CB 2.167 34.500 32.500 -0.278 0.000 1.109 33 K HN -0.062 nan 8.250 nan 0.000 0.429 34 P HA -0.072 nan 4.420 nan 0.000 0.264 34 P C 0.740 178.071 177.300 0.052 0.000 1.183 34 P CA 0.156 63.253 63.100 -0.005 0.000 0.763 34 P CB 0.517 32.195 31.700 -0.035 0.000 0.807 35 L N 2.911 124.208 121.223 0.123 0.000 2.021 35 L HA -0.200 4.135 4.340 -0.007 0.000 0.215 35 L C 2.371 179.325 176.870 0.140 0.000 1.074 35 L CA 1.770 56.674 54.840 0.106 0.000 0.760 35 L CB -0.836 41.260 42.059 0.062 0.000 0.889 35 L HN 0.640 nan 8.230 nan 0.000 0.433 36 W N 0.453 121.808 121.300 0.092 0.000 2.374 36 W HA -0.224 4.432 4.660 -0.006 0.000 0.288 36 W C 1.991 178.566 176.519 0.092 0.000 1.218 36 W CA 1.035 58.453 57.345 0.122 0.000 1.245 36 W CB -0.691 28.909 29.460 0.234 0.000 1.126 36 W HN 0.225 nan 8.180 nan 0.000 0.545 37 Q N 0.235 119.436 119.800 -0.999 0.000 2.230 37 Q HA -0.144 4.192 4.340 -0.007 0.000 0.202 37 Q C 2.291 178.008 176.000 -0.471 0.000 0.963 37 Q CA 1.655 56.833 55.803 -1.041 0.000 0.866 37 Q CB -0.799 27.335 28.738 -1.007 0.000 0.931 37 Q HN 0.348 nan 8.270 nan 0.000 0.452 38 H N -1.125 117.764 119.070 -0.302 0.000 2.353 38 H HA -0.096 4.456 4.556 -0.007 0.000 0.300 38 H C 1.911 177.152 175.328 -0.145 0.000 1.090 38 H CA 1.774 57.704 56.048 -0.196 0.000 1.327 38 H CB 0.169 29.815 29.762 -0.194 0.000 1.383 38 H HN 0.166 nan 8.280 nan 0.000 0.508 39 V N 1.076 121.009 119.914 0.031 0.000 2.358 39 V HA -0.218 3.898 4.120 -0.007 0.000 0.246 39 V C 2.864 178.977 176.094 0.030 0.000 1.047 39 V CA 1.445 63.772 62.300 0.045 0.000 1.035 39 V CB -0.977 30.912 31.823 0.111 0.000 0.658 39 V HN 0.444 nan 8.190 nan 0.000 0.452 40 A N 0.076 122.893 122.820 -0.005 0.000 1.902 40 A HA -0.260 4.055 4.320 -0.007 0.000 0.217 40 A C 1.979 179.530 177.584 -0.054 0.000 1.181 40 A CA 2.106 54.140 52.037 -0.005 0.000 0.623 40 A CB -0.650 18.304 19.000 -0.076 0.000 0.818 40 A HN 0.536 nan 8.150 nan 0.000 0.443 41 D N 0.007 120.333 120.400 -0.122 0.000 2.144 41 D HA -0.025 4.611 4.640 -0.007 0.000 0.199 41 D C 2.172 178.446 176.300 -0.044 0.000 0.984 41 D CA 1.452 55.392 54.000 -0.100 0.000 0.834 41 D CB -0.398 40.309 40.800 -0.155 0.000 0.955 41 D HN 0.437 nan 8.370 nan 0.000 0.465 42 A N 0.428 123.233 122.820 -0.024 0.000 1.930 42 A HA -0.066 4.250 4.320 -0.007 0.000 0.217 42 A C 2.336 179.929 177.584 0.015 0.000 1.175 42 A CA 0.688 52.727 52.037 0.004 0.000 0.627 42 A CB -0.604 18.403 19.000 0.012 0.000 0.815 42 A HN 0.192 nan 8.150 nan 0.000 0.443 43 L N -1.237 119.998 121.223 0.020 0.000 2.093 43 L HA -0.129 4.207 4.340 -0.007 0.000 0.208 43 L C 2.718 179.601 176.870 0.021 0.000 1.085 43 L CA 1.216 56.074 54.840 0.030 0.000 0.755 43 L CB -0.417 41.667 42.059 0.042 0.000 0.904 43 L HN 0.396 nan 8.230 nan 0.000 0.435 44 M N -1.071 118.535 119.600 0.011 0.000 2.374 44 M HA -0.131 4.344 4.480 -0.007 0.000 0.264 44 M C 2.103 178.409 176.300 0.010 0.000 1.067 44 M CA 1.245 56.551 55.300 0.011 0.000 1.103 44 M CB -0.451 32.149 32.600 0.001 0.000 1.402 44 M HN 0.212 nan 8.290 nan 0.000 0.444 45 T N 1.007 115.565 114.554 0.007 0.000 2.759 45 T HA -0.191 4.155 4.350 -0.007 0.000 0.269 45 T C 1.734 176.444 174.700 0.018 0.000 1.042 45 T CA 1.552 63.658 62.100 0.011 0.000 1.140 45 T CB -0.177 68.698 68.868 0.012 0.000 0.864 45 T HN 0.632 nan 8.240 nan 0.000 0.455 46 Q N -0.310 119.504 119.800 0.024 0.000 2.317 46 Q HA 0.324 4.660 4.340 -0.007 0.000 0.220 46 Q C 0.215 176.229 176.000 0.023 0.000 0.873 46 Q CA 0.127 55.946 55.803 0.027 0.000 0.936 46 Q CB 0.354 29.115 28.738 0.039 0.000 1.105 46 Q HN 0.368 nan 8.270 nan 0.000 0.520 47 L N 0.612 121.850 121.223 0.024 0.000 2.445 47 L HA 0.368 4.704 4.340 -0.007 0.000 0.262 47 L C 0.235 177.129 176.870 0.039 0.000 0.974 47 L CA -0.585 54.271 54.840 0.027 0.000 0.822 47 L CB 2.445 44.517 42.059 0.022 0.000 1.339 47 L HN -0.082 nan 8.230 nan 0.000 0.409 48 S N -1.055 114.677 115.700 0.054 0.000 2.414 48 S HA -0.059 4.406 4.470 -0.007 0.000 0.227 48 S C 0.179 174.857 174.600 0.129 0.000 1.022 48 S CA 0.786 59.030 58.200 0.072 0.000 0.958 48 S CB -0.171 63.066 63.200 0.062 0.000 0.797 48 S HN 0.568 nan 8.310 nan 0.000 0.493 49 H N 0.957 120.034 119.070 0.013 0.000 2.685 49 H HA 0.626 5.177 4.556 -0.007 0.000 0.307 49 H C -1.375 173.973 175.328 0.035 0.000 1.017 49 H CA -0.603 55.458 56.048 0.022 0.000 1.237 49 H CB 0.463 30.230 29.762 0.007 0.000 1.409 49 H HN -0.130 nan 8.280 nan 0.000 0.488 50 V N 6.653 126.435 119.914 -0.219 0.000 2.588 50 V HA 0.489 4.605 4.120 -0.007 0.000 0.304 50 V C -0.343 175.659 176.094 -0.154 0.000 1.042 50 V CA -0.672 61.534 62.300 -0.156 0.000 0.877 50 V CB 1.702 33.521 31.823 -0.007 0.000 0.996 50 V HN 0.692 nan 8.190 nan 0.000 0.425 51 V N 2.890 122.741 119.914 -0.105 0.000 3.126 51 V HA 0.923 5.038 4.120 -0.007 0.000 0.314 51 V C -0.943 175.191 176.094 0.067 0.000 1.138 51 V CA -0.911 61.375 62.300 -0.022 0.000 1.034 51 V CB 2.201 33.994 31.823 -0.049 0.000 1.075 51 V HN 0.741 nan 8.190 nan 0.000 0.442 52 V N 1.691 121.625 119.914 0.033 0.000 2.709 52 V HA 0.522 4.638 4.120 -0.007 0.000 0.308 52 V C -0.563 175.457 176.094 -0.123 0.000 1.062 52 V CA -0.541 61.739 62.300 -0.033 0.000 0.901 52 V CB 1.595 33.306 31.823 -0.186 0.000 1.003 52 V HN 1.174 nan 8.190 nan 0.000 0.425 53 N N 5.204 123.835 118.700 -0.114 0.000 2.420 53 N HA 0.672 5.408 4.740 -0.007 0.000 0.249 53 N C -0.624 174.702 175.510 -0.307 0.000 1.033 53 N CA 0.164 53.123 53.050 -0.151 0.000 0.944 53 N CB 1.335 39.785 38.487 -0.062 0.000 1.113 53 N HN 0.948 nan 8.380 nan 0.000 0.502 54 A N 3.685 126.265 122.820 -0.400 0.000 2.486 54 A HA 0.409 4.724 4.320 -0.007 0.000 0.300 54 A C -0.406 176.955 177.584 -0.373 0.000 1.048 54 A CA -0.746 50.934 52.037 -0.594 0.000 0.696 54 A CB 1.355 19.606 19.000 -1.249 0.000 1.278 54 A HN 0.807 nan 8.150 nan 0.000 0.405 55 N N 0.222 118.738 118.700 -0.306 0.000 2.143 55 N HA 0.151 4.886 4.740 -0.007 0.000 0.222 55 N C -0.361 175.035 175.510 -0.191 0.000 1.264 55 N CA 0.300 53.228 53.050 -0.203 0.000 0.897 55 N CB 0.959 39.351 38.487 -0.159 0.000 1.092 55 N HN 0.654 nan 8.380 nan 0.000 0.516 56 R N -0.521 119.851 120.500 -0.213 0.000 2.795 56 R HA 0.322 4.657 4.340 -0.007 0.000 0.275 56 R C -0.600 175.623 176.300 -0.129 0.000 0.981 56 R CA -0.646 55.287 56.100 -0.278 0.000 0.917 56 R CB 1.346 31.440 30.300 -0.343 0.000 1.202 56 R HN 0.202 nan 8.270 nan 0.000 0.469 57 H N 0.319 119.428 119.070 0.065 0.000 2.741 57 H HA -0.198 4.354 4.556 -0.007 0.000 0.305 57 H C 0.644 176.072 175.328 0.167 0.000 1.169 57 H CA 0.344 56.459 56.048 0.112 0.000 1.144 57 H CB -1.207 28.637 29.762 0.138 0.000 1.397 57 H HN 0.605 nan 8.280 nan 0.000 0.409 58 Q N 0.123 120.002 119.800 0.131 0.000 2.112 58 Q HA -0.187 4.149 4.340 -0.007 0.000 0.206 58 Q C 2.627 178.700 176.000 0.121 0.000 0.987 58 Q CA 2.351 58.206 55.803 0.087 0.000 0.858 58 Q CB -0.078 28.652 28.738 -0.014 0.000 0.905 58 Q HN 0.878 nan 8.270 nan 0.000 0.420 59 E N 0.649 120.911 120.200 0.103 0.000 2.153 59 E HA -0.159 4.187 4.350 -0.007 0.000 0.194 59 E C 1.689 178.346 176.600 0.096 0.000 0.988 59 E CA 1.469 57.920 56.400 0.086 0.000 0.811 59 E CB -0.646 29.095 29.700 0.068 0.000 0.746 59 E HN 0.296 nan 8.360 nan 0.000 0.466 60 I N -0.358 120.278 120.570 0.110 0.000 2.252 60 I HA -0.137 4.029 4.170 -0.007 0.000 0.245 60 I C 2.401 178.540 176.117 0.037 0.000 1.102 60 I CA 1.091 62.421 61.300 0.049 0.000 1.385 60 I CB -1.394 36.597 38.000 -0.015 0.000 1.064 60 I HN 0.326 nan 8.210 nan 0.000 0.414 61 Y N 1.553 121.844 120.300 -0.014 0.000 2.274 61 Y HA -0.182 4.364 4.550 -0.007 0.000 0.290 61 Y C 2.694 178.591 175.900 -0.005 0.000 1.145 61 Y CA 1.139 59.142 58.100 -0.163 0.000 1.203 61 Y CB -0.475 37.699 38.460 -0.475 0.000 0.984 61 Y HN 0.296 nan 8.280 nan 0.000 0.533 62 Q N -0.631 119.265 119.800 0.159 0.000 2.436 62 Q HA -0.068 4.268 4.340 -0.007 0.000 0.209 62 Q C 2.362 178.451 176.000 0.149 0.000 0.965 62 Q CA 0.644 56.528 55.803 0.136 0.000 0.910 62 Q CB -0.149 28.642 28.738 0.089 0.000 0.980 62 Q HN 0.513 nan 8.270 nan 0.000 0.491 63 A N 1.147 124.059 122.820 0.153 0.000 2.019 63 A HA -0.144 4.172 4.320 -0.007 0.000 0.219 63 A C 2.095 179.754 177.584 0.125 0.000 1.164 63 A CA 1.557 53.665 52.037 0.118 0.000 0.644 63 A CB -0.275 18.779 19.000 0.090 0.000 0.805 63 A HN 0.381 nan 8.150 nan 0.000 0.449 64 S N -2.091 113.725 115.700 0.193 0.000 2.634 64 S HA 0.414 4.880 4.470 -0.007 0.000 0.221 64 S C 1.233 175.909 174.600 0.127 0.000 0.952 64 S CA 0.873 59.149 58.200 0.128 0.000 0.930 64 S CB -0.279 62.963 63.200 0.070 0.000 0.780 64 S HN 1.854 nan 8.310 nan 0.000 0.498 65 G N 0.707 109.591 108.800 0.140 0.000 2.157 65 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.248 65 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.248 65 G C -0.103 174.876 174.900 0.131 0.000 0.979 65 G CA 0.156 45.323 45.100 0.113 0.000 0.650 65 G HN 0.522 nan 8.290 nan 0.000 0.529 66 L N 0.067 121.403 121.223 0.187 0.000 2.399 66 L HA 0.467 4.802 4.340 -0.007 0.000 0.265 66 L C 1.038 177.989 176.870 0.135 0.000 1.089 66 L CA -0.905 54.042 54.840 0.179 0.000 0.802 66 L CB 1.209 43.432 42.059 0.274 0.000 1.180 66 L HN 0.146 nan 8.230 nan 0.000 0.454 67 K N 1.197 121.660 120.400 0.105 0.000 2.368 67 K HA 0.258 4.573 4.320 -0.007 0.000 0.282 67 K C -1.100 175.522 176.600 0.036 0.000 1.035 67 K CA -0.372 55.960 56.287 0.076 0.000 0.973 67 K CB 0.860 33.415 32.500 0.092 0.000 0.957 67 K HN 0.312 nan 8.250 nan 0.000 0.474 68 V N 6.922 126.840 119.914 0.006 0.000 2.370 68 V HA 0.323 4.439 4.120 -0.007 0.000 0.279 68 V C 0.040 176.100 176.094 -0.055 0.000 1.029 68 V CA -0.664 61.601 62.300 -0.059 0.000 0.870 68 V CB 1.043 32.821 31.823 -0.075 0.000 0.984 68 V HN 0.669 nan 8.190 nan 0.000 0.451 69 I N 4.685 125.211 120.570 -0.074 0.000 2.339 69 I HA 0.425 4.591 4.170 -0.007 0.000 0.290 69 I C 0.257 176.319 176.117 -0.092 0.000 0.994 69 I CA -0.364 60.903 61.300 -0.055 0.000 1.191 69 I CB 1.571 39.558 38.000 -0.022 0.000 1.343 69 I HN 0.620 nan 8.210 nan 0.000 0.458 70 E N 4.376 124.527 120.200 -0.082 0.000 2.248 70 E HA 0.257 4.603 4.350 -0.007 0.000 0.272 70 E C -1.124 175.427 176.600 -0.083 0.000 1.008 70 E CA -0.949 55.392 56.400 -0.098 0.000 0.856 70 E CB 1.232 30.879 29.700 -0.089 0.000 1.120 70 E HN 0.396 nan 8.360 nan 0.000 0.397 71 D N 1.238 121.583 120.400 -0.092 0.000 2.399 71 D HA 0.009 4.644 4.640 -0.007 0.000 0.241 71 D C 0.105 176.356 176.300 -0.082 0.000 1.133 71 D CA 0.070 54.020 54.000 -0.083 0.000 0.890 71 D CB 0.679 41.425 40.800 -0.089 0.000 1.201 71 D HN 0.346 nan 8.370 nan 0.000 0.432 72 S N 0.956 116.610 115.700 -0.077 0.000 2.589 72 S HA -0.002 4.463 4.470 -0.007 0.000 0.265 72 S C 1.308 175.829 174.600 -0.132 0.000 1.342 72 S CA -0.752 57.395 58.200 -0.089 0.000 1.005 72 S CB 0.511 63.666 63.200 -0.075 0.000 0.909 72 S HN 0.558 nan 8.310 nan 0.000 0.555 73 L N 1.190 122.336 121.223 -0.128 0.000 2.353 73 L HA -0.016 4.320 4.340 -0.007 0.000 0.220 73 L C 2.553 179.297 176.870 -0.211 0.000 1.133 73 L CA 1.325 56.080 54.840 -0.141 0.000 0.798 73 L CB -0.961 41.034 42.059 -0.106 0.000 0.922 73 L HN 0.967 nan 8.230 nan 0.000 0.445 74 A N -0.509 122.124 122.820 -0.312 0.000 2.024 74 A HA -0.280 4.035 4.320 -0.007 0.000 0.220 74 A C 1.207 178.428 177.584 -0.605 0.000 1.164 74 A CA 1.379 53.075 52.037 -0.568 0.000 0.643 74 A CB -0.445 17.958 19.000 -0.996 0.000 0.806 74 A HN 0.693 nan 8.150 nan 0.000 0.451 75 D N -3.201 116.953 120.400 -0.410 0.000 2.723 75 D HA -0.165 4.471 4.640 -0.007 0.000 0.236 75 D C -0.762 175.408 176.300 -0.216 0.000 1.138 75 D CA 0.454 54.303 54.000 -0.252 0.000 0.676 75 D CB -1.925 38.768 40.800 -0.178 0.000 1.069 75 D HN 0.428 nan 8.370 nan 0.000 0.430 76 Y N -0.167 120.087 120.300 -0.077 0.000 2.426 76 Y HA 0.349 4.895 4.550 -0.006 0.000 0.344 76 Y C -1.114 174.734 175.900 -0.087 0.000 1.256 76 Y CA -1.282 56.767 58.100 -0.085 0.000 1.451 76 Y CB -0.109 38.295 38.460 -0.094 0.000 1.342 76 Y HN 0.070 nan 8.280 nan 0.000 0.600 77 P HA 0.436 nan 4.420 nan 0.000 0.286 77 P C -0.034 177.257 177.300 -0.014 0.000 1.261 77 P CA 0.057 63.167 63.100 0.017 0.000 0.821 77 P CB 1.751 33.452 31.700 0.002 0.000 1.013 78 G N 3.357 112.137 108.800 -0.033 0.000 2.760 78 G HA2 -0.158 3.798 3.960 -0.007 0.000 0.246 78 G HA3 -0.158 3.798 3.960 -0.007 0.000 0.246 78 G C -2.207 172.647 174.900 -0.076 0.000 1.359 78 G CA -0.354 44.715 45.100 -0.051 0.000 0.861 78 G HN 0.315 nan 8.290 nan 0.000 0.541 79 P HA 0.061 nan 4.420 nan 0.000 0.221 79 P C 2.266 179.444 177.300 -0.203 0.000 1.150 79 P CA 1.023 64.043 63.100 -0.132 0.000 0.800 79 P CB -0.008 31.617 31.700 -0.124 0.000 0.787 80 L N -1.028 120.071 121.223 -0.207 0.000 2.191 80 L HA -0.157 4.178 4.340 -0.007 0.000 0.212 80 L C 2.419 179.135 176.870 -0.256 0.000 1.103 80 L CA 1.347 56.009 54.840 -0.297 0.000 0.769 80 L CB -1.125 40.744 42.059 -0.317 0.000 0.908 80 L HN -0.031 nan 8.230 nan 0.000 0.438 81 A N 0.465 123.197 122.820 -0.148 0.000 1.933 81 A HA -0.106 4.210 4.320 -0.007 0.000 0.218 81 A C 2.424 179.946 177.584 -0.103 0.000 1.175 81 A CA 1.701 53.700 52.037 -0.064 0.000 0.628 81 A CB -1.090 17.922 19.000 0.020 0.000 0.814 81 A HN 0.428 nan 8.150 nan 0.000 0.444 82 G N -0.791 107.923 108.800 -0.143 0.000 2.408 82 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.217 82 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.217 82 G C 1.639 176.428 174.900 -0.186 0.000 1.150 82 G CA 1.043 46.060 45.100 -0.138 0.000 0.776 82 G HN 0.454 nan 8.290 nan 0.000 0.542 83 M N -0.333 119.041 119.600 -0.376 0.000 2.080 83 M HA -0.016 4.460 4.480 -0.007 0.000 0.260 83 M C 2.455 178.587 176.300 -0.281 0.000 1.068 83 M CA 1.136 56.074 55.300 -0.603 0.000 1.109 83 M CB -0.400 31.625 32.600 -0.959 0.000 1.342 83 M HN 0.276 nan 8.290 nan 0.000 0.405 84 L N -0.089 120.989 121.223 -0.242 0.000 2.046 84 L HA -0.112 4.224 4.340 -0.007 0.000 0.208 84 L C 2.386 179.194 176.870 -0.104 0.000 1.077 84 L CA 1.854 56.598 54.840 -0.161 0.000 0.747 84 L CB -0.693 41.284 42.059 -0.137 0.000 0.896 84 L HN 0.133 nan 8.230 nan 0.000 0.432 85 S N -1.142 114.509 115.700 -0.081 0.000 2.382 85 S HA -0.147 4.319 4.470 -0.007 0.000 0.228 85 S C 1.951 176.517 174.600 -0.056 0.000 1.027 85 S CA 1.368 59.536 58.200 -0.053 0.000 0.991 85 S CB -0.374 62.795 63.200 -0.052 0.000 0.823 85 S HN 0.357 nan 8.310 nan 0.000 0.469 86 V N 2.137 122.014 119.914 -0.063 0.000 2.358 86 V HA -0.177 3.939 4.120 -0.007 0.000 0.246 86 V C 2.202 178.188 176.094 -0.180 0.000 1.047 86 V CA 1.654 63.917 62.300 -0.062 0.000 1.035 86 V CB -0.614 31.227 31.823 0.029 0.000 0.658 86 V HN 0.499 nan 8.190 nan 0.000 0.452 87 M N -0.829 118.584 119.600 -0.312 0.000 2.213 87 M HA -0.224 4.252 4.480 -0.007 0.000 0.263 87 M C 2.231 178.483 176.300 -0.080 0.000 1.062 87 M CA 1.674 56.763 55.300 -0.352 0.000 1.105 87 M CB -0.438 31.985 32.600 -0.295 0.000 1.385 87 M HN 0.375 nan 8.290 nan 0.000 0.417 88 Q N -0.075 119.693 119.800 -0.054 0.000 2.369 88 Q HA -0.122 4.213 4.340 -0.007 0.000 0.206 88 Q C 1.211 177.222 176.000 0.018 0.000 0.963 88 Q CA 0.884 56.684 55.803 -0.006 0.000 0.894 88 Q CB 0.143 28.875 28.738 -0.010 0.000 0.965 88 Q HN 0.621 nan 8.270 nan 0.000 0.475 89 Q N -0.605 119.209 119.800 0.024 0.000 2.217 89 Q HA 0.139 4.475 4.340 -0.007 0.000 0.217 89 Q C -0.510 175.549 176.000 0.098 0.000 0.844 89 Q CA 0.081 55.912 55.803 0.047 0.000 0.957 89 Q CB 1.168 29.923 28.738 0.028 0.000 1.127 89 Q HN 0.060 nan 8.270 nan 0.000 0.503 90 E N 0.305 120.597 120.200 0.153 0.000 2.292 90 E HA 0.535 4.881 4.350 -0.007 0.000 0.272 90 E C -1.169 175.612 176.600 0.301 0.000 0.881 90 E CA -0.391 56.167 56.400 0.263 0.000 0.754 90 E CB 2.121 32.090 29.700 0.447 0.000 1.201 90 E HN 0.155 nan 8.360 nan 0.000 0.425 91 A N 1.004 123.948 122.820 0.207 0.000 2.240 91 A HA 0.848 5.164 4.320 -0.007 0.000 0.292 91 A C 0.414 178.060 177.584 0.103 0.000 1.121 91 A CA 0.348 52.471 52.037 0.144 0.000 0.851 91 A CB 0.387 19.428 19.000 0.068 0.000 1.167 91 A HN 0.780 nan 8.150 nan 0.000 0.503 92 G N -0.990 107.831 108.800 0.036 0.000 2.784 92 G HA2 -0.034 3.921 3.960 -0.007 0.000 0.686 92 G HA3 -0.034 3.921 3.960 -0.007 0.000 0.686 92 G C -0.143 174.672 174.900 -0.142 0.000 1.156 92 G CA 0.120 45.175 45.100 -0.074 0.000 0.757 92 G HN 0.711 nan 8.290 nan 0.000 0.642 93 E N -0.479 119.641 120.200 -0.134 0.000 2.299 93 E HA 0.129 4.474 4.350 -0.007 0.000 0.193 93 E C 0.159 176.503 176.600 -0.427 0.000 0.998 93 E CA 0.795 57.071 56.400 -0.206 0.000 0.851 93 E CB 0.350 29.981 29.700 -0.115 0.000 0.795 93 E HN 0.511 nan 8.360 nan 0.000 0.492 94 W N -0.526 120.607 121.300 -0.277 0.000 3.032 94 W HA 0.462 5.118 4.660 -0.007 0.000 0.335 94 W C -1.001 175.167 176.519 -0.584 0.000 1.154 94 W CA -0.704 56.515 57.345 -0.210 0.000 1.204 94 W CB 1.103 30.497 29.460 -0.110 0.000 1.416 94 W HN -0.235 nan 8.180 nan 0.000 0.521 95 F N 2.924 122.968 119.950 0.156 0.000 2.551 95 F HA 0.541 5.064 4.527 -0.006 0.000 0.316 95 F C -0.586 175.112 175.800 -0.170 0.000 1.089 95 F CA -1.158 56.740 58.000 -0.170 0.000 0.915 95 F CB 1.544 40.222 39.000 -0.536 0.000 1.186 95 F HN -0.051 nan 8.300 nan 0.000 0.456 96 L N 4.427 125.595 121.223 -0.092 0.000 2.318 96 L HA 0.591 4.926 4.340 -0.007 0.000 0.277 96 L C -1.481 175.331 176.870 -0.096 0.000 1.008 96 L CA -0.444 54.389 54.840 -0.012 0.000 0.846 96 L CB -0.172 41.909 42.059 0.037 0.000 1.220 96 L HN 0.343 nan 8.230 nan 0.000 0.423 97 F N 4.014 124.075 119.950 0.184 0.000 2.375 97 F HA 0.596 5.118 4.527 -0.007 0.000 0.333 97 F C 0.557 176.426 175.800 0.114 0.000 1.104 97 F CA -0.109 57.972 58.000 0.136 0.000 1.149 97 F CB 1.345 40.408 39.000 0.106 0.000 1.190 97 F HN 0.541 nan 8.300 nan 0.000 0.533 98 C N 5.257 124.736 119.300 0.299 0.000 2.811 98 C HA 0.523 4.979 4.460 -0.007 0.000 0.352 98 C C -2.586 172.516 174.990 0.186 0.000 1.098 98 C CA -1.790 57.353 59.018 0.209 0.000 1.295 98 C CB 1.514 29.349 27.740 0.158 0.000 1.758 98 C HN 0.577 nan 8.230 nan 0.000 0.488 99 P HA 0.130 nan 4.420 nan 0.000 0.270 99 P C 0.854 178.238 177.300 0.141 0.000 1.223 99 P CA 0.102 63.279 63.100 0.129 0.000 0.785 99 P CB 0.256 32.020 31.700 0.108 0.000 0.923 100 C N -0.870 118.522 119.300 0.153 0.000 2.539 100 C HA 0.063 4.518 4.460 -0.007 0.000 0.271 100 C C 1.165 176.241 174.990 0.142 0.000 1.412 100 C CA 0.394 59.534 59.018 0.204 0.000 1.729 100 C CB -1.953 25.952 27.740 0.276 0.000 1.739 100 C HN 0.550 nan 8.230 nan 0.000 0.570 101 D N 0.497 120.952 120.400 0.091 0.000 2.440 101 D HA 0.054 4.690 4.640 -0.007 0.000 0.216 101 D C 0.480 176.779 176.300 -0.001 0.000 1.150 101 D CA 0.296 54.322 54.000 0.043 0.000 0.832 101 D CB -0.629 40.203 40.800 0.054 0.000 0.992 101 D HN 0.582 nan 8.370 nan 0.000 0.502 102 T N -1.331 113.221 114.554 -0.004 0.000 3.331 102 T HA 0.347 4.692 4.350 -0.007 0.000 0.381 102 T C -1.979 172.637 174.700 -0.141 0.000 1.656 102 T CA -1.381 60.695 62.100 -0.040 0.000 1.453 102 T CB 1.756 70.653 68.868 0.049 0.000 1.066 102 T HN -0.194 nan 8.240 nan 0.000 0.655 103 P HA 0.017 nan 4.420 nan 0.000 0.236 103 P C -0.023 177.018 177.300 -0.431 0.000 1.177 103 P CA 0.335 63.163 63.100 -0.454 0.000 0.773 103 P CB -0.076 31.142 31.700 -0.804 0.000 0.878 104 Y N 0.651 120.889 120.300 -0.102 0.000 2.571 104 Y HA 0.251 4.796 4.550 -0.007 0.000 0.275 104 Y C 1.497 177.265 175.900 -0.220 0.000 1.179 104 Y CA -1.764 56.258 58.100 -0.129 0.000 1.242 104 Y CB -1.150 37.231 38.460 -0.130 0.000 1.126 104 Y HN -0.084 nan 8.280 nan 0.000 0.524 105 I N 0.853 121.337 120.570 -0.144 0.000 2.872 105 I HA 0.171 4.336 4.170 -0.007 0.000 0.291 105 I C -2.214 173.825 176.117 -0.131 0.000 1.216 105 I CA -1.743 59.390 61.300 -0.278 0.000 1.424 105 I CB 0.216 38.138 38.000 -0.130 0.000 1.351 105 I HN -0.096 nan 8.210 nan 0.000 0.592 106 P HA 0.311 nan 4.420 nan 0.000 0.281 106 P C -2.354 175.006 177.300 0.100 0.000 1.264 106 P CA -1.789 61.347 63.100 0.059 0.000 0.824 106 P CB 0.765 32.626 31.700 0.269 0.000 1.092 107 P HA -0.033 nan 4.420 nan 0.000 0.241 107 P C 0.404 177.773 177.300 0.115 0.000 1.191 107 P CA 1.013 64.164 63.100 0.086 0.000 0.771 107 P CB -0.049 31.686 31.700 0.058 0.000 0.929 108 D N -1.112 119.402 120.400 0.190 0.000 2.424 108 D HA -0.004 4.632 4.640 -0.007 0.000 0.220 108 D C 1.503 177.976 176.300 0.287 0.000 1.150 108 D CA -0.444 53.680 54.000 0.206 0.000 0.831 108 D CB -0.577 40.352 40.800 0.215 0.000 0.981 108 D HN -0.026 nan 8.370 nan 0.000 0.500 109 L N 1.566 122.948 121.223 0.265 0.000 1.989 109 L HA -0.020 4.315 4.340 -0.007 0.000 0.211 109 L C 2.307 179.315 176.870 0.230 0.000 1.071 109 L CA 2.343 57.343 54.840 0.267 0.000 0.749 109 L CB -0.932 41.197 42.059 0.117 0.000 0.890 109 L HN 0.108 nan 8.230 nan 0.000 0.431 110 A N -0.616 122.284 122.820 0.133 0.000 1.902 110 A HA -0.073 4.242 4.320 -0.007 0.000 0.217 110 A C 2.437 180.064 177.584 0.072 0.000 1.181 110 A CA 1.913 53.999 52.037 0.082 0.000 0.623 110 A CB -1.245 17.778 19.000 0.039 0.000 0.818 110 A HN 0.611 nan 8.150 nan 0.000 0.443 111 A N -0.218 122.651 122.820 0.081 0.000 1.877 111 A HA -0.179 4.136 4.320 -0.007 0.000 0.216 111 A C 2.269 179.897 177.584 0.074 0.000 1.186 111 A CA 1.899 53.970 52.037 0.056 0.000 0.620 111 A CB -0.473 18.554 19.000 0.045 0.000 0.822 111 A HN 0.570 nan 8.150 nan 0.000 0.443 112 R N -0.455 120.109 120.500 0.107 0.000 2.090 112 R HA 0.045 4.380 4.340 -0.007 0.000 0.228 112 R C 1.955 178.316 176.300 0.102 0.000 1.110 112 R CA 1.109 57.227 56.100 0.030 0.000 0.973 112 R CB -0.385 29.820 30.300 -0.159 0.000 0.869 112 R HN 0.492 nan 8.270 nan 0.000 0.440 113 L N 1.043 122.395 121.223 0.215 0.000 2.042 113 L HA -0.222 4.113 4.340 -0.007 0.000 0.210 113 L C 2.586 179.474 176.870 0.029 0.000 1.076 113 L CA 1.762 56.690 54.840 0.147 0.000 0.749 113 L CB -0.746 41.401 42.059 0.146 0.000 0.893 113 L HN 0.456 nan 8.230 nan 0.000 0.432 114 N N -0.814 117.878 118.700 -0.014 0.000 2.120 114 N HA -0.280 4.456 4.740 -0.007 0.000 0.188 114 N C 2.086 177.568 175.510 -0.046 0.000 1.024 114 N CA 1.125 54.106 53.050 -0.116 0.000 0.852 114 N CB -0.088 38.307 38.487 -0.152 0.000 1.003 114 N HN 0.438 nan 8.380 nan 0.000 0.424 115 H N 0.292 119.320 119.070 -0.069 0.000 2.421 115 H HA -0.001 4.551 4.556 -0.007 0.000 0.298 115 H C 0.802 176.107 175.328 -0.038 0.000 1.087 115 H CA 1.153 57.168 56.048 -0.055 0.000 1.330 115 H CB 0.377 30.109 29.762 -0.050 0.000 1.388 115 H HN 0.320 nan 8.280 nan 0.000 0.526 116 Q N 0.501 120.361 119.800 0.100 0.000 2.280 116 Q HA 0.034 4.370 4.340 -0.007 0.000 0.201 116 Q C 2.082 178.153 176.000 0.118 0.000 0.890 116 Q CA -0.080 55.778 55.803 0.092 0.000 0.947 116 Q CB 0.228 29.031 28.738 0.109 0.000 1.081 116 Q HN 0.471 nan 8.270 nan 0.000 0.502 117 R N 1.755 122.274 120.500 0.031 0.000 2.096 117 R HA -0.094 4.241 4.340 -0.007 0.000 0.235 117 R C 0.114 176.510 176.300 0.160 0.000 1.127 117 R CA 0.930 57.053 56.100 0.038 0.000 0.968 117 R CB 0.116 30.384 30.300 -0.052 0.000 0.861 117 R HN 0.011 nan 8.270 nan 0.000 0.440 118 K N 0.391 120.830 120.400 0.065 0.000 3.278 118 K HA -0.246 4.070 4.320 -0.007 0.000 0.270 118 K C -0.399 176.248 176.600 0.077 0.000 0.955 118 K CA 0.920 57.232 56.287 0.042 0.000 0.723 118 K CB -1.238 31.266 32.500 0.007 0.000 1.382 118 K HN 0.577 nan 8.250 nan 0.000 0.461 119 D N -3.234 117.215 120.400 0.083 0.000 2.603 119 D HA -0.200 4.436 4.640 -0.007 0.000 0.180 119 D C 0.180 176.567 176.300 0.144 0.000 0.972 119 D CA 1.557 55.619 54.000 0.103 0.000 1.022 119 D CB -0.519 40.321 40.800 0.065 0.000 1.079 119 D HN 0.695 nan 8.370 nan 0.000 0.455 120 A N 0.267 123.193 122.820 0.177 0.000 2.386 120 A HA 0.469 4.785 4.320 -0.007 0.000 0.248 120 A C -1.215 176.500 177.584 0.219 0.000 1.082 120 A CA -0.257 51.886 52.037 0.176 0.000 0.789 120 A CB 0.424 19.532 19.000 0.179 0.000 1.025 120 A HN 0.093 nan 8.150 nan 0.000 0.490 121 P HA 0.129 nan 4.420 nan 0.000 0.240 121 P C -0.341 177.101 177.300 0.236 0.000 1.190 121 P CA 0.592 63.797 63.100 0.174 0.000 0.781 121 P CB 0.148 31.884 31.700 0.061 0.000 0.931 122 V N 0.387 120.430 119.914 0.215 0.000 2.851 122 V HA 0.416 4.531 4.120 -0.007 0.000 0.307 122 V C -0.256 175.916 176.094 0.131 0.000 1.129 122 V CA -1.021 61.431 62.300 0.253 0.000 0.932 122 V CB 2.439 34.422 31.823 0.266 0.000 1.024 122 V HN -0.072 nan 8.190 nan 0.000 0.426 123 V N 0.629 120.611 119.914 0.113 0.000 3.007 123 V HA 0.959 5.075 4.120 -0.007 0.000 0.311 123 V C -1.214 174.955 176.094 0.124 0.000 1.120 123 V CA -0.734 61.478 62.300 -0.146 0.000 0.980 123 V CB 1.853 33.468 31.823 -0.347 0.000 1.033 123 V HN 1.230 nan 8.190 nan 0.000 0.429 124 W N 1.110 122.410 121.300 0.001 0.000 3.032 124 W HA 0.891 5.547 4.660 -0.006 0.000 0.341 124 W C -1.534 174.996 176.519 0.018 0.000 1.202 124 W CA -1.438 55.924 57.345 0.028 0.000 1.132 124 W CB 0.984 30.471 29.460 0.044 0.000 1.465 124 W HN 0.497 nan 8.180 nan 0.000 0.576 125 V N 3.019 123.013 119.914 0.134 0.000 2.583 125 V HA 0.131 4.247 4.120 -0.007 0.000 0.287 125 V C -0.083 176.090 176.094 0.131 0.000 1.051 125 V CA -0.075 62.150 62.300 -0.125 0.000 1.010 125 V CB 0.361 31.738 31.823 -0.743 0.000 0.988 125 V HN 0.652 nan 8.190 nan 0.000 0.478 126 H N 4.490 123.576 119.070 0.028 0.000 2.505 126 H HA 0.296 4.848 4.556 -0.007 0.000 0.338 126 H C -0.197 175.175 175.328 0.074 0.000 1.057 126 H CA -0.733 55.388 56.048 0.122 0.000 1.202 126 H CB 1.982 31.812 29.762 0.113 0.000 1.466 126 H HN 0.853 nan 8.280 nan 0.000 0.499 127 D N 2.464 122.842 120.400 -0.036 0.000 2.340 127 D HA 0.140 4.776 4.640 -0.007 0.000 0.217 127 D C 1.428 177.854 176.300 0.211 0.000 1.081 127 D CA 0.541 54.599 54.000 0.097 0.000 0.842 127 D CB 0.376 41.253 40.800 0.128 0.000 0.934 127 D HN 0.884 nan 8.370 nan 0.000 0.511 128 G N -0.734 108.275 108.800 0.348 0.000 2.284 128 G HA2 -0.355 3.601 3.960 -0.007 0.000 0.216 128 G HA3 -0.355 3.601 3.960 -0.007 0.000 0.216 128 G C 0.915 175.997 174.900 0.305 0.000 1.009 128 G CA 0.487 45.789 45.100 0.337 0.000 0.625 128 G HN 0.415 nan 8.290 nan 0.000 0.501 129 E N 0.322 120.604 120.200 0.136 0.000 2.367 129 E HA 0.372 4.718 4.350 -0.007 0.000 0.204 129 E C 0.936 177.516 176.600 -0.034 0.000 0.840 129 E CA 1.331 57.786 56.400 0.091 0.000 1.051 129 E CB 0.233 29.976 29.700 0.070 0.000 1.051 129 E HN 1.093 nan 8.360 nan 0.000 0.509 130 R N -0.372 119.945 120.500 -0.305 0.000 2.739 130 R HA 0.513 4.849 4.340 -0.007 0.000 0.271 130 R C -1.165 174.770 176.300 -0.608 0.000 1.010 130 R CA -0.803 55.077 56.100 -0.367 0.000 0.897 130 R CB 0.913 31.066 30.300 -0.246 0.000 1.236 130 R HN -0.004 nan 8.270 nan 0.000 0.466 131 D N 1.455 121.690 120.400 -0.275 0.000 2.345 131 D HA 0.115 4.751 4.640 -0.007 0.000 0.247 131 D C -0.378 175.818 176.300 -0.173 0.000 1.108 131 D CA 0.256 54.270 54.000 0.023 0.000 0.894 131 D CB 0.871 41.806 40.800 0.225 0.000 1.203 131 D HN 0.451 nan 8.370 nan 0.000 0.430 132 H N 2.151 121.251 119.070 0.050 0.000 2.418 132 H HA 0.158 4.710 4.556 -0.007 0.000 0.238 132 H C -1.637 173.695 175.328 0.006 0.000 1.403 132 H CA -1.486 54.557 56.048 -0.009 0.000 1.419 132 H CB 1.405 31.133 29.762 -0.056 0.000 1.463 132 H HN 0.249 nan 8.280 nan 0.000 0.515 133 P HA -0.079 nan 4.420 nan 0.000 0.237 133 P C 1.369 178.617 177.300 -0.086 0.000 1.178 133 P CA 0.792 63.682 63.100 -0.350 0.000 0.766 133 P CB 0.028 31.341 31.700 -0.646 0.000 0.876 134 T N -3.557 110.997 114.554 -0.001 0.000 3.107 134 T HA 0.208 4.553 4.350 -0.007 0.000 0.249 134 T C 0.844 175.632 174.700 0.147 0.000 1.096 134 T CA -0.091 62.032 62.100 0.038 0.000 1.012 134 T CB -0.633 68.239 68.868 0.007 0.000 0.977 134 T HN 0.012 nan 8.240 nan 0.000 0.527 135 I N 2.489 123.165 120.570 0.178 0.000 2.313 135 I HA 0.623 4.789 4.170 -0.007 0.000 0.286 135 I C 0.033 176.284 176.117 0.223 0.000 1.091 135 I CA -0.762 60.646 61.300 0.180 0.000 1.216 135 I CB 0.397 38.448 38.000 0.085 0.000 1.434 135 I HN 0.245 nan 8.210 nan 0.000 0.487 136 A N 5.944 128.945 122.820 0.301 0.000 2.455 136 A HA 0.730 5.045 4.320 -0.007 0.000 0.300 136 A C -1.378 176.431 177.584 0.375 0.000 1.040 136 A CA -0.537 51.715 52.037 0.358 0.000 0.697 136 A CB 1.849 21.080 19.000 0.386 0.000 1.265 136 A HN 0.511 nan 8.150 nan 0.000 0.407 137 L N 3.075 124.490 121.223 0.319 0.000 2.257 137 L HA 0.716 5.052 4.340 -0.007 0.000 0.290 137 L C -1.090 176.069 176.870 0.482 0.000 1.044 137 L CA -0.079 54.961 54.840 0.334 0.000 0.810 137 L CB 1.189 43.366 42.059 0.196 0.000 1.193 137 L HN 0.427 nan 8.230 nan 0.000 0.425 138 V N 5.623 125.877 119.914 0.567 0.000 2.588 138 V HA 0.435 4.551 4.120 -0.007 0.000 0.304 138 V C -0.046 176.223 176.094 0.290 0.000 1.042 138 V CA -0.875 61.713 62.300 0.480 0.000 0.877 138 V CB 1.704 33.854 31.823 0.545 0.000 0.996 138 V HN 0.837 nan 8.190 nan 0.000 0.425 139 N N 2.619 121.210 118.700 -0.182 0.000 2.513 139 N HA 0.191 4.926 4.740 -0.007 0.000 0.274 139 N C 1.165 176.516 175.510 -0.264 0.000 1.189 139 N CA -0.490 52.055 53.050 -0.841 0.000 0.975 139 N CB 1.544 39.395 38.487 -1.060 0.000 1.157 139 N HN 0.662 nan 8.380 nan 0.000 0.465 140 R N 2.763 123.104 120.500 -0.263 0.000 2.140 140 R HA -0.204 4.132 4.340 -0.007 0.000 0.250 140 R C 1.813 178.088 176.300 -0.042 0.000 1.150 140 R CA 2.361 58.432 56.100 -0.049 0.000 0.966 140 R CB -0.662 29.589 30.300 -0.083 0.000 0.869 140 R HN 0.717 nan 8.270 nan 0.000 0.445 141 A N 0.226 122.985 122.820 -0.101 0.000 2.131 141 A HA -0.101 4.215 4.320 -0.007 0.000 0.220 141 A C 1.827 179.412 177.584 0.002 0.000 1.158 141 A CA 1.152 53.161 52.037 -0.046 0.000 0.665 141 A CB -0.454 18.508 19.000 -0.062 0.000 0.795 141 A HN 0.317 nan 8.150 nan 0.000 0.460 142 I N -0.126 120.461 120.570 0.028 0.000 2.676 142 I HA -0.156 4.009 4.170 -0.007 0.000 0.259 142 I C 2.231 178.411 176.117 0.105 0.000 1.194 142 I CA 1.305 62.672 61.300 0.112 0.000 1.473 142 I CB -1.260 36.844 38.000 0.174 0.000 1.096 142 I HN 0.613 nan 8.210 nan 0.000 0.443 143 E N 1.805 122.034 120.200 0.049 0.000 2.049 143 E HA -0.224 4.122 4.350 -0.007 0.000 0.198 143 E C -0.636 175.975 176.600 0.017 0.000 1.007 143 E CA 1.860 58.269 56.400 0.015 0.000 0.809 143 E CB -0.627 29.078 29.700 0.009 0.000 0.749 143 E HN 0.251 nan 8.360 nan 0.000 0.450 144 P HA -0.127 nan 4.420 nan 0.000 0.217 144 P C 1.576 178.908 177.300 0.054 0.000 1.150 144 P CA 0.828 63.946 63.100 0.031 0.000 0.832 144 P CB -0.097 31.620 31.700 0.028 0.000 0.787 145 L N -1.087 120.195 121.223 0.097 0.000 2.093 145 L HA -0.075 4.261 4.340 -0.007 0.000 0.208 145 L C 2.214 179.232 176.870 0.246 0.000 1.085 145 L CA 1.457 56.400 54.840 0.172 0.000 0.755 145 L CB -1.394 40.774 42.059 0.181 0.000 0.904 145 L HN -0.154 nan 8.230 nan 0.000 0.435 146 L N -1.061 120.238 121.223 0.126 0.000 2.046 146 L HA -0.163 4.173 4.340 -0.007 0.000 0.208 146 L C 2.281 179.055 176.870 -0.160 0.000 1.077 146 L CA 1.705 56.403 54.840 -0.237 0.000 0.747 146 L CB -0.812 41.020 42.059 -0.379 0.000 0.896 146 L HN 0.357 nan 8.230 nan 0.000 0.432 147 L N -0.313 120.857 121.223 -0.088 0.000 2.046 147 L HA -0.218 4.118 4.340 -0.007 0.000 0.208 147 L C 2.480 179.296 176.870 -0.090 0.000 1.077 147 L CA 2.078 56.859 54.840 -0.098 0.000 0.747 147 L CB -0.777 41.263 42.059 -0.032 0.000 0.896 147 L HN 0.508 nan 8.230 nan 0.000 0.432 148 E N -1.789 118.408 120.200 -0.005 0.000 2.077 148 E HA -0.308 4.038 4.350 -0.007 0.000 0.193 148 E C 2.222 178.837 176.600 0.024 0.000 0.989 148 E CA 1.449 57.859 56.400 0.017 0.000 0.800 148 E CB -0.384 29.355 29.700 0.064 0.000 0.746 148 E HN 0.627 nan 8.360 nan 0.000 0.452 149 Y N 0.886 121.142 120.300 -0.074 0.000 2.181 149 Y HA -0.161 4.385 4.550 -0.006 0.000 0.288 149 Y C 1.891 177.662 175.900 -0.215 0.000 1.146 149 Y CA 1.573 59.626 58.100 -0.078 0.000 1.164 149 Y CB -0.052 38.420 38.460 0.019 0.000 0.982 149 Y HN 0.034 nan 8.280 nan 0.000 0.515 150 L N -0.422 120.631 121.223 -0.284 0.000 2.109 150 L HA -0.190 4.146 4.340 -0.007 0.000 0.207 150 L C 2.344 178.775 176.870 -0.732 0.000 1.086 150 L CA 1.183 55.635 54.840 -0.647 0.000 0.760 150 L CB -0.547 40.915 42.059 -0.994 0.000 0.910 150 L HN 0.223 nan 8.230 nan 0.000 0.437 151 Q N -0.059 119.443 119.800 -0.496 0.000 2.291 151 Q HA -0.116 4.220 4.340 -0.007 0.000 0.205 151 Q C 2.166 178.096 176.000 -0.117 0.000 0.970 151 Q CA 1.220 56.910 55.803 -0.188 0.000 0.876 151 Q CB -0.130 28.571 28.738 -0.061 0.000 0.935 151 Q HN 0.529 nan 8.270 nan 0.000 0.455 152 A N -0.059 122.664 122.820 -0.161 0.000 2.235 152 A HA 0.232 4.548 4.320 -0.007 0.000 0.208 152 A C 1.486 178.973 177.584 -0.162 0.000 1.172 152 A CA 0.865 52.821 52.037 -0.134 0.000 0.786 152 A CB -0.261 18.658 19.000 -0.136 0.000 0.804 152 A HN 0.455 nan 8.150 nan 0.000 0.479 153 G N -1.033 107.652 108.800 -0.193 0.000 2.141 153 G HA2 -0.171 3.784 3.960 -0.007 0.000 0.231 153 G HA3 -0.171 3.784 3.960 -0.007 0.000 0.231 153 G C -0.162 174.597 174.900 -0.236 0.000 0.984 153 G CA 0.189 45.199 45.100 -0.151 0.000 0.660 153 G HN 0.469 nan 8.290 nan 0.000 0.525 154 E N -0.442 119.498 120.200 -0.432 0.000 2.318 154 E HA 0.596 4.942 4.350 -0.007 0.000 0.265 154 E C 1.378 177.722 176.600 -0.428 0.000 1.069 154 E CA 0.040 56.087 56.400 -0.588 0.000 0.893 154 E CB 0.951 29.857 29.700 -1.324 0.000 1.076 154 E HN 0.680 nan 8.360 nan 0.000 0.414 155 R N -0.033 120.335 120.500 -0.219 0.000 2.612 155 R HA 0.241 4.576 4.340 -0.007 0.000 0.260 155 R C 0.219 176.570 176.300 0.086 0.000 0.943 155 R CA -0.381 55.690 56.100 -0.048 0.000 1.036 155 R CB 0.341 30.611 30.300 -0.049 0.000 1.520 155 R HN 0.093 nan 8.270 nan 0.000 0.563 156 R N 1.488 122.079 120.500 0.152 0.000 2.370 156 R HA 0.143 4.478 4.340 -0.007 0.000 0.309 156 R C 0.864 177.248 176.300 0.141 0.000 1.059 156 R CA -0.188 55.988 56.100 0.126 0.000 0.981 156 R CB 1.562 31.928 30.300 0.110 0.000 0.972 156 R HN -0.056 nan 8.270 nan 0.000 0.437 157 V N 3.600 123.522 119.914 0.015 0.000 2.283 157 V HA -0.248 3.868 4.120 -0.007 0.000 0.243 157 V C 2.234 178.261 176.094 -0.112 0.000 1.039 157 V CA 1.517 63.786 62.300 -0.052 0.000 1.016 157 V CB -0.280 31.476 31.823 -0.112 0.000 0.650 157 V HN 0.744 nan 8.190 nan 0.000 0.449 158 M N -0.308 119.194 119.600 -0.164 0.000 2.117 158 M HA -0.114 4.362 4.480 -0.007 0.000 0.262 158 M C 2.254 178.449 176.300 -0.174 0.000 1.065 158 M CA 1.543 56.686 55.300 -0.262 0.000 1.114 158 M CB -1.107 31.369 32.600 -0.206 0.000 1.361 158 M HN 0.263 nan 8.290 nan 0.000 0.408 159 V N -0.130 119.748 119.914 -0.060 0.000 2.332 159 V HA -0.288 3.827 4.120 -0.007 0.000 0.248 159 V C 2.220 178.246 176.094 -0.113 0.000 1.055 159 V CA 1.835 64.124 62.300 -0.018 0.000 1.038 159 V CB -0.960 30.923 31.823 0.100 0.000 0.651 159 V HN 0.310 nan 8.190 nan 0.000 0.450 160 F N 0.030 119.781 119.950 -0.331 0.000 2.102 160 F HA -0.199 4.324 4.527 -0.007 0.000 0.298 160 F C 2.390 177.984 175.800 -0.343 0.000 1.105 160 F CA 1.766 59.398 58.000 -0.613 0.000 1.239 160 F CB -0.208 38.291 39.000 -0.834 0.000 0.991 160 F HN 0.033 nan 8.300 nan 0.000 0.474 161 M N 0.276 119.694 119.600 -0.303 0.000 2.213 161 M HA -0.162 4.314 4.480 -0.007 0.000 0.263 161 M C 2.160 178.351 176.300 -0.182 0.000 1.062 161 M CA 1.517 56.651 55.300 -0.277 0.000 1.105 161 M CB -1.248 31.072 32.600 -0.467 0.000 1.385 161 M HN 0.212 nan 8.290 nan 0.000 0.417 162 R N -0.422 119.975 120.500 -0.171 0.000 2.075 162 R HA -0.065 4.271 4.340 -0.007 0.000 0.226 162 R C 2.181 178.403 176.300 -0.129 0.000 1.114 162 R CA 0.803 56.876 56.100 -0.045 0.000 0.972 162 R CB -0.680 29.614 30.300 -0.009 0.000 0.869 162 R HN 0.198 nan 8.270 nan 0.000 0.437 163 L N 1.107 122.178 121.223 -0.253 0.000 2.079 163 L HA -0.112 4.223 4.340 -0.007 0.000 0.210 163 L C 2.052 178.721 176.870 -0.335 0.000 1.081 163 L CA 1.859 56.536 54.840 -0.271 0.000 0.752 163 L CB -0.452 41.408 42.059 -0.332 0.000 0.896 163 L HN 0.130 nan 8.230 nan 0.000 0.433 164 A N -1.121 121.381 122.820 -0.530 0.000 2.206 164 A HA 0.347 4.662 4.320 -0.007 0.000 0.211 164 A C 1.686 179.176 177.584 -0.157 0.000 1.158 164 A CA 0.687 52.467 52.037 -0.427 0.000 0.761 164 A CB -0.946 17.677 19.000 -0.629 0.000 0.801 164 A HN 0.907 nan 8.150 nan 0.000 0.473 165 G N -1.794 106.957 108.800 -0.082 0.000 2.137 165 G HA2 -0.005 3.951 3.960 -0.007 0.000 0.237 165 G HA3 -0.005 3.951 3.960 -0.007 0.000 0.237 165 G C 0.646 175.603 174.900 0.094 0.000 1.002 165 G CA 0.336 45.446 45.100 0.016 0.000 0.702 165 G HN 1.299 nan 8.290 nan 0.000 0.515 166 G N -0.368 108.523 108.800 0.151 0.000 2.580 166 G HA2 0.688 4.644 3.960 -0.007 0.000 0.278 166 G HA3 0.688 4.644 3.960 -0.007 0.000 0.278 166 G C -0.081 174.928 174.900 0.181 0.000 1.212 166 G CA 0.100 45.338 45.100 0.230 0.000 0.939 166 G HN 1.324 nan 8.290 nan 0.000 0.513 167 H N -2.029 116.892 119.070 -0.248 0.000 3.016 167 H HA 0.658 5.209 4.556 -0.007 0.000 0.362 167 H C -0.524 174.006 175.328 -1.331 0.000 1.233 167 H CA -0.640 55.041 56.048 -0.610 0.000 1.124 167 H CB 1.148 30.742 29.762 -0.279 0.000 1.850 167 H HN 0.730 nan 8.280 nan 0.000 0.549 168 A N 1.661 123.748 122.820 -1.221 0.000 2.388 168 A HA 0.478 4.793 4.320 -0.007 0.000 0.257 168 A C -0.165 177.203 177.584 -0.360 0.000 1.095 168 A CA -0.472 50.905 52.037 -1.100 0.000 0.791 168 A CB 0.401 19.169 19.000 -0.387 0.000 1.029 168 A HN 0.403 nan 8.150 nan 0.000 0.489 169 V N 2.786 122.560 119.914 -0.234 0.000 2.459 169 V HA 0.219 4.335 4.120 -0.007 0.000 0.295 169 V C -0.290 175.873 176.094 0.115 0.000 1.029 169 V CA -0.685 61.615 62.300 0.001 0.000 0.874 169 V CB 1.697 33.561 31.823 0.069 0.000 0.985 169 V HN 0.955 nan 8.190 nan 0.000 0.438 170 D N 3.293 123.712 120.400 0.031 0.000 2.339 170 D HA 0.211 4.846 4.640 -0.007 0.000 0.256 170 D C -0.251 176.059 176.300 0.017 0.000 1.214 170 D CA 0.112 54.154 54.000 0.070 0.000 0.877 170 D CB 0.606 41.406 40.800 -0.001 0.000 1.111 170 D HN 0.376 nan 8.370 nan 0.000 0.478 171 F N 1.524 121.474 119.950 -0.001 0.000 2.791 171 F HA 0.065 4.588 4.527 -0.007 0.000 0.308 171 F C 2.180 178.076 175.800 0.160 0.000 1.138 171 F CA -0.288 57.715 58.000 0.006 0.000 1.294 171 F CB 0.091 38.971 39.000 -0.199 0.000 0.975 171 F HN 0.343 nan 8.300 nan 0.000 0.512 172 S N -0.746 115.123 115.700 0.281 0.000 2.442 172 S HA -0.217 4.249 4.470 -0.007 0.000 0.236 172 S C 1.665 176.410 174.600 0.242 0.000 1.007 172 S CA 1.525 59.877 58.200 0.253 0.000 0.965 172 S CB -0.417 62.900 63.200 0.196 0.000 0.773 172 S HN 0.512 nan 8.310 nan 0.000 0.504 173 D N 0.233 120.780 120.400 0.244 0.000 2.363 173 D HA -0.073 4.563 4.640 -0.007 0.000 0.226 173 D C -0.165 176.267 176.300 0.220 0.000 1.020 173 D CA 0.358 54.472 54.000 0.189 0.000 0.892 173 D CB -0.844 40.026 40.800 0.116 0.000 0.900 173 D HN 0.494 nan 8.370 nan 0.000 0.531 174 H N 0.164 119.359 119.070 0.207 0.000 2.821 174 H HA 0.203 4.755 4.556 -0.007 0.000 0.262 174 H C -0.505 174.922 175.328 0.164 0.000 1.402 174 H CA -0.621 55.553 56.048 0.209 0.000 1.293 174 H CB 0.377 30.371 29.762 0.387 0.000 1.533 174 H HN -0.144 nan 8.280 nan 0.000 0.528 175 K N 2.489 122.983 120.400 0.158 0.000 2.405 175 K HA -0.056 4.260 4.320 -0.007 0.000 0.276 175 K C -0.113 176.533 176.600 0.077 0.000 1.099 175 K CA 0.211 56.563 56.287 0.107 0.000 1.120 175 K CB -0.972 31.557 32.500 0.047 0.000 0.877 175 K HN 0.861 nan 8.250 nan 0.000 0.472 176 D N 1.276 121.741 120.400 0.108 0.000 3.059 176 D HA -0.252 4.383 4.640 -0.007 0.000 0.220 176 D C 0.770 177.081 176.300 0.020 0.000 1.169 176 D CA 1.386 55.428 54.000 0.070 0.000 0.902 176 D CB -1.449 39.354 40.800 0.006 0.000 1.116 176 D HN 0.695 nan 8.370 nan 0.000 0.417 177 A N -0.817 121.976 122.820 -0.045 0.000 2.119 177 A HA 0.083 4.399 4.320 -0.007 0.000 0.217 177 A C 1.438 178.678 177.584 -0.573 0.000 1.153 177 A CA 0.692 52.541 52.037 -0.313 0.000 0.692 177 A CB -0.257 18.446 19.000 -0.495 0.000 0.799 177 A HN 0.222 nan 8.150 nan 0.000 0.458 178 F N -0.279 119.673 119.950 0.004 0.000 2.668 178 F HA 0.210 4.733 4.527 -0.007 0.000 0.301 178 F C 0.805 176.603 175.800 -0.004 0.000 1.106 178 F CA -0.737 57.181 58.000 -0.138 0.000 1.289 178 F CB -0.035 38.683 39.000 -0.470 0.000 1.006 178 F HN 0.021 nan 8.300 nan 0.000 0.535 179 V N 0.832 120.851 119.914 0.175 0.000 2.872 179 V HA 0.213 4.328 4.120 -0.007 0.000 0.307 179 V C 0.125 176.308 176.094 0.148 0.000 1.072 179 V CA -0.713 61.698 62.300 0.184 0.000 1.148 179 V CB 0.583 32.513 31.823 0.179 0.000 0.954 179 V HN 0.447 nan 8.190 nan 0.000 0.490 180 N N 2.329 121.111 118.700 0.137 0.000 2.328 180 N HA 0.450 5.186 4.740 -0.007 0.000 0.299 180 N C -1.158 174.386 175.510 0.057 0.000 1.179 180 N CA -0.838 52.265 53.050 0.088 0.000 0.793 180 N CB 2.137 40.695 38.487 0.118 0.000 1.366 180 N HN 0.536 nan 8.380 nan 0.000 0.493 181 V N 2.686 122.614 119.914 0.024 0.000 2.339 181 V HA 0.166 4.281 4.120 -0.007 0.000 0.261 181 V C 1.172 177.283 176.094 0.029 0.000 1.058 181 V CA -0.690 61.621 62.300 0.017 0.000 0.897 181 V CB 0.059 31.874 31.823 -0.013 0.000 1.052 181 V HN 0.656 nan 8.190 nan 0.000 0.480 182 N N 2.859 121.578 118.700 0.032 0.000 2.250 182 N HA -0.018 4.718 4.740 -0.007 0.000 0.181 182 N C 0.881 176.407 175.510 0.027 0.000 1.017 182 N CA 1.183 54.251 53.050 0.030 0.000 0.866 182 N CB 0.490 38.994 38.487 0.028 0.000 0.985 182 N HN 0.791 nan 8.380 nan 0.000 0.429 183 T N -3.064 111.505 114.554 0.024 0.000 2.841 183 T HA 0.366 4.712 4.350 -0.007 0.000 0.296 183 T C -2.436 172.276 174.700 0.020 0.000 1.166 183 T CA -1.553 60.561 62.100 0.022 0.000 1.007 183 T CB 2.266 71.146 68.868 0.020 0.000 1.253 183 T HN -0.323 nan 8.240 nan 0.000 0.511 184 P HA -0.067 nan 4.420 nan 0.000 0.215 184 P C 1.450 178.759 177.300 0.014 0.000 1.153 184 P CA 1.054 64.163 63.100 0.016 0.000 0.853 184 P CB 0.135 31.844 31.700 0.016 0.000 0.788 185 E N 0.112 120.321 120.200 0.015 0.000 2.070 185 E HA -0.286 4.060 4.350 -0.007 0.000 0.197 185 E C 2.058 178.667 176.600 0.016 0.000 1.004 185 E CA 1.353 57.761 56.400 0.015 0.000 0.805 185 E CB -0.235 29.474 29.700 0.014 0.000 0.744 185 E HN 0.237 nan 8.360 nan 0.000 0.451 186 E N -0.070 120.142 120.200 0.019 0.000 2.072 186 E HA -0.197 4.149 4.350 -0.007 0.000 0.191 186 E C 2.242 178.855 176.600 0.020 0.000 0.985 186 E CA 0.873 57.286 56.400 0.022 0.000 0.801 186 E CB -0.104 29.612 29.700 0.026 0.000 0.750 186 E HN 0.234 nan 8.360 nan 0.000 0.452 187 L N 0.888 122.119 121.223 0.014 0.000 2.042 187 L HA -0.167 4.168 4.340 -0.007 0.000 0.210 187 L C 2.204 179.080 176.870 0.010 0.000 1.076 187 L CA 2.260 57.103 54.840 0.005 0.000 0.749 187 L CB -0.769 41.290 42.059 -0.001 0.000 0.893 187 L HN 0.148 nan 8.230 nan 0.000 0.432 188 A N -0.317 122.510 122.820 0.012 0.000 1.986 188 A HA -0.242 4.074 4.320 -0.007 0.000 0.220 188 A C 2.326 179.919 177.584 0.016 0.000 1.171 188 A CA 1.903 53.947 52.037 0.013 0.000 0.640 188 A CB -0.630 18.378 19.000 0.012 0.000 0.811 188 A HN 0.587 nan 8.150 nan 0.000 0.451 189 R N -2.176 118.335 120.500 0.019 0.000 2.316 189 R HA -0.087 4.248 4.340 -0.007 0.000 0.202 189 R C 1.315 177.632 176.300 0.028 0.000 1.029 189 R CA 0.988 57.101 56.100 0.021 0.000 1.018 189 R CB -0.246 30.068 30.300 0.023 0.000 0.888 189 R HN 0.742 nan 8.270 nan 0.000 0.471 190 W N 0.654 121.975 121.300 0.035 0.000 3.177 190 W HA 0.228 4.884 4.660 -0.007 0.000 0.309 190 W C 1.080 177.627 176.519 0.048 0.000 1.224 190 W CA -0.936 56.442 57.345 0.055 0.000 1.718 190 W CB -0.057 29.455 29.460 0.086 0.000 1.078 190 W HN 0.073 nan 8.180 nan 0.000 0.618 191 Q N 0.000 119.818 119.800 0.030 0.000 2.315 191 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 191 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 191 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481