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 2wc1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKIGLFFGS DTGTTRKIAK QIKDMFDDEV MAKPLNVNRA DVADFMAYDF DATA SEQUENCE LILGTPTLGD GQLPGLSANA ASESWEEFLP RIADQDFSGK TIALFGLGDQ DATA SEQUENCE VTYPLEFVNA LFFLHEFFSD RGANVVGRWP AKGYGFEDSL AVVEGEFLGL DATA SEQUENCE ALDQDNQAAL TPERLKGWLS LIAADFGLVL PA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 A N 0.750 123.668 122.820 0.163 0.000 2.304 2 A HA 0.336 4.654 4.320 -0.004 0.000 0.271 2 A C 0.757 178.511 177.584 0.283 0.000 1.091 2 A CA 0.088 52.250 52.037 0.208 0.000 0.812 2 A CB 0.550 19.685 19.000 0.225 0.000 1.056 2 A HN 0.438 nan 8.150 nan 0.000 0.489 3 K N 0.552 121.071 120.400 0.199 0.000 2.057 3 K HA 0.005 4.323 4.320 -0.004 0.000 0.206 3 K C -0.081 176.721 176.600 0.337 0.000 1.050 3 K CA 1.121 57.544 56.287 0.228 0.000 0.935 3 K CB -0.177 32.370 32.500 0.078 0.000 0.715 3 K HN 0.715 nan 8.250 nan 0.000 0.439 4 I N 1.176 121.864 120.570 0.196 0.000 2.378 4 I HA 0.250 4.418 4.170 -0.004 0.000 0.291 4 I C 0.140 176.100 176.117 -0.262 0.000 0.992 4 I CA -1.082 60.282 61.300 0.108 0.000 1.154 4 I CB 1.866 39.922 38.000 0.093 0.000 1.315 4 I HN 0.041 nan 8.210 nan 0.000 0.448 5 G N 6.648 115.043 108.800 -0.675 0.000 2.372 5 G HA2 0.551 4.508 3.960 -0.004 0.000 0.283 5 G HA3 0.551 4.508 3.960 -0.004 0.000 0.283 5 G C -0.878 173.734 174.900 -0.481 0.000 1.177 5 G CA -0.420 43.909 45.100 -1.286 0.000 0.842 5 G HN 0.537 nan 8.290 nan 0.000 0.503 6 L N 2.477 123.330 121.223 -0.616 0.000 2.377 6 L HA 0.593 4.931 4.340 -0.004 0.000 0.270 6 L C -1.343 175.263 176.870 -0.440 0.000 0.991 6 L CA -0.690 53.995 54.840 -0.258 0.000 0.851 6 L CB 0.798 42.790 42.059 -0.111 0.000 1.218 6 L HN 0.410 nan 8.230 nan 0.000 0.420 7 F N 4.501 124.552 119.950 0.168 0.000 2.577 7 F HA 0.663 5.187 4.527 -0.004 0.000 0.318 7 F C -0.103 175.840 175.800 0.239 0.000 1.065 7 F CA -0.703 57.359 58.000 0.102 0.000 0.929 7 F CB 2.025 41.093 39.000 0.113 0.000 1.237 7 F HN 0.309 nan 8.300 nan 0.000 0.468 8 F N -0.746 119.318 119.950 0.190 0.000 2.685 8 F HA 0.955 5.480 4.527 -0.003 0.000 0.315 8 F C -0.748 175.003 175.800 -0.082 0.000 1.126 8 F CA -1.624 56.464 58.000 0.147 0.000 0.950 8 F CB 1.282 40.355 39.000 0.120 0.000 1.360 8 F HN 0.632 nan 8.300 nan 0.000 0.469 9 G N 0.044 109.023 108.800 0.297 0.000 2.481 9 G HA2 0.611 4.569 3.960 -0.004 0.000 0.315 9 G HA3 0.611 4.569 3.960 -0.004 0.000 0.315 9 G C -1.724 173.383 174.900 0.345 0.000 1.231 9 G CA -0.925 44.210 45.100 0.059 0.000 0.968 9 G HN 1.028 nan 8.290 nan 0.000 0.482 10 S N -0.281 115.561 115.700 0.237 0.000 2.578 10 S HA 0.360 4.828 4.470 -0.004 0.000 0.285 10 S C -0.600 174.069 174.600 0.115 0.000 1.126 10 S CA -0.380 57.939 58.200 0.198 0.000 0.878 10 S CB 2.053 65.397 63.200 0.239 0.000 1.091 10 S HN 0.597 nan 8.310 nan 0.000 0.450 11 D N 1.275 121.718 120.400 0.073 0.000 2.615 11 D HA 0.146 4.784 4.640 -0.004 0.000 0.259 11 D C 1.464 177.788 176.300 0.040 0.000 0.999 11 D CA 1.431 55.459 54.000 0.047 0.000 0.938 11 D CB 0.521 41.341 40.800 0.033 0.000 1.121 11 D HN 0.595 nan 8.370 nan 0.000 0.487 12 T N -2.743 111.832 114.554 0.035 0.000 3.214 12 T HA 0.481 4.829 4.350 -0.004 0.000 0.264 12 T C 1.434 176.144 174.700 0.016 0.000 1.012 12 T CA 0.256 62.371 62.100 0.026 0.000 0.901 12 T CB 0.540 69.423 68.868 0.025 0.000 1.070 12 T HN 0.222 nan 8.240 nan 0.000 0.561 13 G N 1.226 110.035 108.800 0.015 0.000 2.205 13 G HA2 -0.372 3.585 3.960 -0.004 0.000 0.261 13 G HA3 -0.372 3.585 3.960 -0.004 0.000 0.261 13 G C 1.028 175.897 174.900 -0.052 0.000 0.980 13 G CA 0.654 45.742 45.100 -0.020 0.000 0.632 13 G HN 0.532 nan 8.290 nan 0.000 0.533 14 T N 0.962 115.502 114.554 -0.024 0.000 2.652 14 T HA -0.118 4.230 4.350 -0.004 0.000 0.267 14 T C 2.487 177.160 174.700 -0.046 0.000 1.039 14 T CA 2.407 64.492 62.100 -0.026 0.000 1.153 14 T CB -0.602 68.268 68.868 0.003 0.000 0.863 14 T HN 0.486 nan 8.240 nan 0.000 0.428 15 T N 1.569 116.102 114.554 -0.034 0.000 2.821 15 T HA -0.065 4.283 4.350 -0.004 0.000 0.267 15 T C 2.002 176.559 174.700 -0.240 0.000 1.046 15 T CA 1.088 63.180 62.100 -0.015 0.000 1.139 15 T CB -0.166 68.731 68.868 0.048 0.000 0.871 15 T HN 0.367 nan 8.240 nan 0.000 0.454 16 R N 1.434 121.647 120.500 -0.478 0.000 2.073 16 R HA -0.085 4.253 4.340 -0.004 0.000 0.234 16 R C 2.207 178.219 176.300 -0.480 0.000 1.134 16 R CA 1.470 56.996 56.100 -0.957 0.000 0.952 16 R CB -0.096 29.840 30.300 -0.607 0.000 0.850 16 R HN 0.299 nan 8.270 nan 0.000 0.433 17 K N 0.156 120.407 120.400 -0.248 0.000 2.057 17 K HA -0.111 4.206 4.320 -0.004 0.000 0.207 17 K C 2.091 178.605 176.600 -0.144 0.000 1.049 17 K CA 1.328 57.522 56.287 -0.156 0.000 0.931 17 K CB -0.100 32.340 32.500 -0.099 0.000 0.714 17 K HN 0.202 nan 8.250 nan 0.000 0.440 18 I N 1.321 121.814 120.570 -0.129 0.000 2.179 18 I HA -0.222 3.945 4.170 -0.004 0.000 0.242 18 I C 2.533 178.541 176.117 -0.181 0.000 1.088 18 I CA 1.303 62.517 61.300 -0.142 0.000 1.357 18 I CB -1.487 36.465 38.000 -0.080 0.000 1.051 18 I HN 0.105 nan 8.210 nan 0.000 0.409 19 A N 0.826 123.586 122.820 -0.101 0.000 1.908 19 A HA -0.254 4.064 4.320 -0.004 0.000 0.218 19 A C 2.370 179.918 177.584 -0.061 0.000 1.181 19 A CA 1.943 53.973 52.037 -0.012 0.000 0.627 19 A CB -0.552 18.474 19.000 0.043 0.000 0.818 19 A HN 0.337 nan 8.150 nan 0.000 0.445 20 K N -0.586 119.748 120.400 -0.109 0.000 2.057 20 K HA -0.127 4.190 4.320 -0.004 0.000 0.206 20 K C 2.336 178.892 176.600 -0.073 0.000 1.050 20 K CA 1.549 57.792 56.287 -0.072 0.000 0.935 20 K CB -0.189 32.262 32.500 -0.081 0.000 0.715 20 K HN 0.609 nan 8.250 nan 0.000 0.439 21 Q N 0.291 120.030 119.800 -0.100 0.000 2.135 21 Q HA -0.152 4.185 4.340 -0.004 0.000 0.204 21 Q C 2.071 178.007 176.000 -0.107 0.000 0.981 21 Q CA 1.354 57.093 55.803 -0.106 0.000 0.856 21 Q CB -0.104 28.561 28.738 -0.122 0.000 0.902 21 Q HN 0.354 nan 8.270 nan 0.000 0.425 22 I N 0.486 120.996 120.570 -0.100 0.000 2.202 22 I HA -0.268 3.899 4.170 -0.004 0.000 0.242 22 I C 2.379 178.537 176.117 0.069 0.000 1.091 22 I CA 0.996 62.280 61.300 -0.027 0.000 1.368 22 I CB -0.170 37.795 38.000 -0.058 0.000 1.058 22 I HN 0.073 nan 8.210 nan 0.000 0.410 23 K N 1.310 121.740 120.400 0.050 0.000 2.097 23 K HA -0.209 4.109 4.320 -0.004 0.000 0.206 23 K C 1.499 178.111 176.600 0.019 0.000 1.049 23 K CA 1.703 58.042 56.287 0.086 0.000 0.933 23 K CB -0.410 32.117 32.500 0.044 0.000 0.717 23 K HN 0.168 nan 8.250 nan 0.000 0.442 24 D N -0.000 120.368 120.400 -0.052 0.000 2.311 24 D HA -0.151 4.487 4.640 -0.004 0.000 0.212 24 D C 1.388 177.577 176.300 -0.185 0.000 0.972 24 D CA 1.107 55.050 54.000 -0.094 0.000 0.887 24 D CB -0.020 40.723 40.800 -0.095 0.000 0.915 24 D HN 0.397 nan 8.370 nan 0.000 0.497 25 M N -1.140 118.254 119.600 -0.343 0.000 2.502 25 M HA 0.108 4.585 4.480 -0.004 0.000 0.243 25 M C -0.246 175.468 176.300 -0.977 0.000 1.130 25 M CA 0.386 55.254 55.300 -0.720 0.000 1.055 25 M CB 0.426 32.388 32.600 -1.062 0.000 1.457 25 M HN -0.192 nan 8.290 nan 0.000 0.488 26 F N -0.318 119.609 119.950 -0.038 0.000 2.603 26 F HA 0.321 4.846 4.527 -0.004 0.000 0.317 26 F C -0.029 175.758 175.800 -0.021 0.000 1.066 26 F CA -1.956 56.025 58.000 -0.031 0.000 0.941 26 F CB 0.822 39.800 39.000 -0.036 0.000 1.291 26 F HN -0.019 nan 8.300 nan 0.000 0.472 27 D N -0.819 119.691 120.400 0.183 0.000 2.344 27 D HA 0.105 4.743 4.640 -0.004 0.000 0.244 27 D C 0.335 176.691 176.300 0.093 0.000 1.134 27 D CA -0.329 53.730 54.000 0.098 0.000 0.930 27 D CB 0.667 41.510 40.800 0.071 0.000 1.175 27 D HN 0.387 nan 8.370 nan 0.000 0.437 28 D N 0.390 120.829 120.400 0.065 0.000 2.221 28 D HA -0.162 4.476 4.640 -0.004 0.000 0.204 28 D C 1.387 177.724 176.300 0.063 0.000 0.982 28 D CA 1.044 55.080 54.000 0.060 0.000 0.857 28 D CB -0.024 40.805 40.800 0.047 0.000 0.934 28 D HN 0.624 nan 8.370 nan 0.000 0.475 29 E N 0.025 120.259 120.200 0.057 0.000 2.072 29 E HA -0.088 4.260 4.350 -0.004 0.000 0.190 29 E C 2.114 178.746 176.600 0.052 0.000 0.982 29 E CA 0.479 56.911 56.400 0.052 0.000 0.803 29 E CB 0.080 29.804 29.700 0.040 0.000 0.755 29 E HN 0.099 nan 8.360 nan 0.000 0.453 30 V N 0.165 120.104 119.914 0.043 0.000 2.649 30 V HA 0.067 4.185 4.120 -0.004 0.000 0.248 30 V C 0.686 176.778 176.094 -0.003 0.000 1.054 30 V CA 0.807 63.109 62.300 0.003 0.000 1.073 30 V CB 0.278 32.080 31.823 -0.034 0.000 0.699 30 V HN 0.095 nan 8.190 nan 0.000 0.463 31 M N -0.169 119.448 119.600 0.028 0.000 2.433 31 M HA 0.691 5.169 4.480 -0.004 0.000 0.290 31 M C -0.571 175.747 176.300 0.031 0.000 1.173 31 M CA -0.355 54.951 55.300 0.010 0.000 0.905 31 M CB 1.975 34.566 32.600 -0.015 0.000 1.692 31 M HN 0.150 nan 8.290 nan 0.000 0.462 32 A N 3.774 126.585 122.820 -0.015 0.000 2.272 32 A HA 0.538 4.855 4.320 -0.004 0.000 0.275 32 A C -0.543 177.013 177.584 -0.047 0.000 1.096 32 A CA -0.499 51.533 52.037 -0.009 0.000 0.822 32 A CB 0.523 19.518 19.000 -0.007 0.000 1.088 32 A HN 0.847 nan 8.150 nan 0.000 0.495 33 K N 1.407 121.792 120.400 -0.025 0.000 2.382 33 K HA 0.213 4.531 4.320 -0.004 0.000 0.275 33 K C -2.331 174.232 176.600 -0.062 0.000 1.009 33 K CA -1.122 55.155 56.287 -0.017 0.000 0.970 33 K CB 0.057 32.560 32.500 0.005 0.000 0.934 33 K HN 0.505 nan 8.250 nan 0.000 0.479 34 P HA 0.018 nan 4.420 nan 0.000 0.268 34 P C -1.011 176.348 177.300 0.099 0.000 1.204 34 P CA -0.143 63.012 63.100 0.091 0.000 0.768 34 P CB 0.610 32.437 31.700 0.211 0.000 0.842 35 L N 3.301 124.463 121.223 -0.102 0.000 2.408 35 L HA 0.439 4.777 4.340 -0.004 0.000 0.268 35 L C -0.224 176.264 176.870 -0.636 0.000 0.986 35 L CA -0.859 53.848 54.840 -0.222 0.000 0.820 35 L CB 1.664 43.602 42.059 -0.202 0.000 1.303 35 L HN 0.294 nan 8.230 nan 0.000 0.411 36 N N 2.203 120.400 118.700 -0.838 0.000 2.492 36 N HA 0.026 4.764 4.740 -0.004 0.000 0.262 36 N C 1.225 176.312 175.510 -0.705 0.000 1.202 36 N CA 0.457 52.804 53.050 -1.172 0.000 0.926 36 N CB 1.624 39.735 38.487 -0.627 0.000 1.078 36 N HN 0.605 nan 8.380 nan 0.000 0.454 37 V N 1.679 121.065 119.914 -0.881 0.000 2.720 37 V HA -0.216 3.902 4.120 -0.004 0.000 0.256 37 V C 1.529 177.124 176.094 -0.833 0.000 1.082 37 V CA 1.930 63.565 62.300 -1.108 0.000 1.101 37 V CB -0.997 29.786 31.823 -1.733 0.000 0.693 37 V HN 0.781 nan 8.190 nan 0.000 0.479 38 N N 0.366 118.748 118.700 -0.530 0.000 2.521 38 N HA -0.051 4.687 4.740 -0.004 0.000 0.188 38 N C 1.511 176.893 175.510 -0.213 0.000 1.146 38 N CA 0.637 53.504 53.050 -0.306 0.000 0.893 38 N CB -0.316 38.045 38.487 -0.209 0.000 0.975 38 N HN 0.427 nan 8.380 nan 0.000 0.451 39 R N -0.597 119.761 120.500 -0.236 0.000 2.446 39 R HA 0.360 4.698 4.340 -0.004 0.000 0.254 39 R C 0.003 176.259 176.300 -0.073 0.000 0.918 39 R CA 0.026 56.053 56.100 -0.122 0.000 1.069 39 R CB 0.223 30.463 30.300 -0.099 0.000 1.194 39 R HN 0.257 nan 8.270 nan 0.000 0.534 40 A N 1.578 124.309 122.820 -0.149 0.000 2.354 40 A HA 0.270 4.588 4.320 -0.004 0.000 0.269 40 A C -0.358 177.268 177.584 0.070 0.000 1.109 40 A CA -0.188 51.834 52.037 -0.025 0.000 0.800 40 A CB 0.451 19.327 19.000 -0.206 0.000 1.045 40 A HN -0.009 nan 8.150 nan 0.000 0.489 41 D N 1.722 122.220 120.400 0.163 0.000 2.177 41 D HA 0.269 4.906 4.640 -0.004 0.000 0.247 41 D C 1.441 177.879 176.300 0.230 0.000 1.063 41 D CA -0.379 53.720 54.000 0.165 0.000 0.867 41 D CB 1.897 42.775 40.800 0.130 0.000 1.168 41 D HN 0.170 nan 8.370 nan 0.000 0.445 42 V N 2.490 122.513 119.914 0.181 0.000 2.282 42 V HA -0.309 3.809 4.120 -0.004 0.000 0.249 42 V C 2.345 178.557 176.094 0.197 0.000 1.057 42 V CA 2.518 64.917 62.300 0.165 0.000 1.032 42 V CB -0.569 31.281 31.823 0.045 0.000 0.645 42 V HN 0.727 nan 8.190 nan 0.000 0.447 43 A N -0.219 122.682 122.820 0.135 0.000 1.930 43 A HA -0.240 4.077 4.320 -0.004 0.000 0.217 43 A C 1.926 179.593 177.584 0.137 0.000 1.175 43 A CA 2.070 54.171 52.037 0.105 0.000 0.627 43 A CB -0.627 18.409 19.000 0.061 0.000 0.815 43 A HN 0.560 nan 8.150 nan 0.000 0.443 44 D N -1.344 119.170 120.400 0.190 0.000 2.117 44 D HA -0.091 4.547 4.640 -0.004 0.000 0.198 44 D C 1.535 178.067 176.300 0.387 0.000 0.982 44 D CA 1.130 55.272 54.000 0.237 0.000 0.828 44 D CB -0.307 40.665 40.800 0.286 0.000 0.967 44 D HN 0.482 nan 8.370 nan 0.000 0.464 45 F N 0.444 120.543 119.950 0.249 0.000 2.206 45 F HA -0.104 4.420 4.527 -0.004 0.000 0.298 45 F C 1.983 177.976 175.800 0.321 0.000 1.090 45 F CA 0.929 59.059 58.000 0.218 0.000 1.323 45 F CB 0.045 39.086 39.000 0.070 0.000 1.028 45 F HN -0.154 nan 8.300 nan 0.000 0.492 46 M N -0.001 119.837 119.600 0.397 0.000 2.476 46 M HA 0.012 4.490 4.480 -0.004 0.000 0.262 46 M C 2.368 178.719 176.300 0.085 0.000 1.079 46 M CA 1.074 56.512 55.300 0.230 0.000 1.104 46 M CB -1.866 30.810 32.600 0.126 0.000 1.409 46 M HN 0.290 nan 8.290 nan 0.000 0.467 47 A N -0.482 122.350 122.820 0.020 0.000 1.930 47 A HA -0.106 4.212 4.320 -0.004 0.000 0.217 47 A C 0.575 178.074 177.584 -0.143 0.000 1.175 47 A CA 0.702 52.667 52.037 -0.120 0.000 0.627 47 A CB -0.782 18.072 19.000 -0.245 0.000 0.815 47 A HN 0.369 nan 8.150 nan 0.000 0.443 48 Y N 0.771 121.093 120.300 0.036 0.000 2.497 48 Y HA 0.113 4.661 4.550 -0.003 0.000 0.334 48 Y C 0.969 176.836 175.900 -0.056 0.000 1.199 48 Y CA 0.074 58.187 58.100 0.021 0.000 1.425 48 Y CB 0.434 38.929 38.460 0.058 0.000 1.291 48 Y HN 0.233 nan 8.280 nan 0.000 0.562 49 D N 1.716 122.126 120.400 0.015 0.000 2.367 49 D HA 0.062 4.700 4.640 -0.004 0.000 0.207 49 D C -0.680 175.219 176.300 -0.669 0.000 1.034 49 D CA 0.707 54.512 54.000 -0.326 0.000 0.861 49 D CB 0.237 40.748 40.800 -0.482 0.000 0.943 49 D HN 0.274 nan 8.370 nan 0.000 0.515 50 F N 0.738 120.666 119.950 -0.035 0.000 2.518 50 F HA 0.452 4.977 4.527 -0.004 0.000 0.323 50 F C -0.218 175.588 175.800 0.009 0.000 1.129 50 F CA -0.822 57.056 58.000 -0.203 0.000 0.920 50 F CB 1.908 40.662 39.000 -0.409 0.000 1.160 50 F HN -0.409 nan 8.300 nan 0.000 0.440 51 L N 4.775 126.147 121.223 0.249 0.000 2.408 51 L HA 0.602 4.940 4.340 -0.004 0.000 0.268 51 L C -0.928 176.143 176.870 0.335 0.000 0.986 51 L CA -0.632 54.328 54.840 0.199 0.000 0.820 51 L CB 2.672 44.719 42.059 -0.019 0.000 1.303 51 L HN 0.555 nan 8.230 nan 0.000 0.411 52 I N 4.436 125.167 120.570 0.269 0.000 2.382 52 I HA 0.429 4.597 4.170 -0.004 0.000 0.286 52 I C -0.826 175.512 176.117 0.370 0.000 1.002 52 I CA -0.363 61.108 61.300 0.285 0.000 1.135 52 I CB 1.489 39.604 38.000 0.191 0.000 1.288 52 I HN 0.359 nan 8.210 nan 0.000 0.448 53 L N 6.080 127.500 121.223 0.328 0.000 2.362 53 L HA 0.776 5.114 4.340 -0.004 0.000 0.275 53 L C 0.235 177.000 176.870 -0.175 0.000 0.998 53 L CA -0.605 54.392 54.840 0.263 0.000 0.820 53 L CB 1.967 44.142 42.059 0.192 0.000 1.270 53 L HN 0.586 nan 8.230 nan 0.000 0.415 54 G N 0.062 108.600 108.800 -0.437 0.000 2.481 54 G HA2 0.677 4.634 3.960 -0.004 0.000 0.315 54 G HA3 0.677 4.634 3.960 -0.004 0.000 0.315 54 G C -1.240 173.469 174.900 -0.319 0.000 1.231 54 G CA -0.425 43.830 45.100 -1.409 0.000 0.968 54 G HN 0.457 nan 8.290 nan 0.000 0.482 55 T N 1.507 115.849 114.554 -0.353 0.000 3.047 55 T HA 0.660 5.007 4.350 -0.004 0.000 0.340 55 T C -2.993 171.652 174.700 -0.092 0.000 1.421 55 T CA -0.878 61.200 62.100 -0.038 0.000 1.090 55 T CB 2.572 71.368 68.868 -0.119 0.000 1.292 55 T HN 0.410 nan 8.240 nan 0.000 0.480 56 P HA 0.561 nan 4.420 nan 0.000 0.301 56 P C -0.961 176.311 177.300 -0.047 0.000 1.309 56 P CA -0.375 62.701 63.100 -0.039 0.000 0.782 56 P CB 1.063 32.766 31.700 0.004 0.000 1.282 57 T N 0.386 114.895 114.554 -0.074 0.000 2.824 57 T HA 0.610 4.958 4.350 -0.004 0.000 0.282 57 T C 0.079 174.711 174.700 -0.114 0.000 0.993 57 T CA -0.283 61.772 62.100 -0.076 0.000 0.967 57 T CB 0.467 69.278 68.868 -0.095 0.000 0.960 57 T HN 0.208 nan 8.240 nan 0.000 0.441 58 L N 0.968 122.136 121.223 -0.091 0.000 2.161 58 L HA 0.750 5.087 4.340 -0.004 0.000 0.248 58 L C 1.626 178.433 176.870 -0.104 0.000 1.088 58 L CA -1.004 53.770 54.840 -0.112 0.000 0.987 58 L CB 0.423 42.452 42.059 -0.050 0.000 1.563 58 L HN 0.832 nan 8.230 nan 0.000 0.472 59 G N 0.314 109.072 108.800 -0.070 0.000 2.692 59 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.339 59 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.339 59 G C -0.132 174.747 174.900 -0.034 0.000 1.226 59 G CA 0.687 45.764 45.100 -0.037 0.000 0.979 59 G HN 0.684 nan 8.290 nan 0.000 0.549 60 D N 2.078 122.470 120.400 -0.013 0.000 2.441 60 D HA 0.469 5.107 4.640 -0.004 0.000 0.287 60 D C 1.027 177.349 176.300 0.038 0.000 1.198 60 D CA 0.768 54.783 54.000 0.025 0.000 0.894 60 D CB 0.044 40.873 40.800 0.048 0.000 1.070 60 D HN 1.662 nan 8.370 nan 0.000 0.499 61 G N 2.169 110.978 108.800 0.015 0.000 2.225 61 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.267 61 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.267 61 G C 0.308 175.296 174.900 0.147 0.000 1.024 61 G CA 0.362 45.515 45.100 0.089 0.000 0.784 61 G HN 0.445 nan 8.290 nan 0.000 0.507 62 Q N -1.207 118.603 119.800 0.017 0.000 2.180 62 Q HA 0.737 5.075 4.340 -0.004 0.000 0.241 62 Q C 0.854 176.818 176.000 -0.060 0.000 0.970 62 Q CA -0.974 54.774 55.803 -0.092 0.000 0.919 62 Q CB 1.390 30.053 28.738 -0.124 0.000 1.222 62 Q HN 0.322 nan 8.270 nan 0.000 0.482 63 L N 2.738 123.878 121.223 -0.138 0.000 2.464 63 L HA 0.255 4.593 4.340 -0.004 0.000 0.264 63 L C -1.928 174.947 176.870 0.008 0.000 1.199 63 L CA -1.720 53.101 54.840 -0.031 0.000 0.818 63 L CB 0.309 42.337 42.059 -0.053 0.000 1.102 63 L HN 0.396 nan 8.230 nan 0.000 0.473 64 P HA 0.256 nan 4.420 nan 0.000 0.271 64 P C -0.438 176.893 177.300 0.052 0.000 1.216 64 P CA 0.038 63.179 63.100 0.068 0.000 0.776 64 P CB 1.327 33.096 31.700 0.114 0.000 0.881 65 G N 0.789 109.596 108.800 0.012 0.000 0.000 65 G HA2 0.165 4.123 3.960 -0.004 0.000 0.000 65 G HA3 0.165 4.123 3.960 -0.004 0.000 0.000 65 G C 0.295 175.186 174.900 -0.014 0.000 0.000 65 G CA -0.768 44.328 45.100 -0.006 0.000 0.000 65 G HN 0.335 nan 8.290 nan 0.000 0.000 66 L N 0.332 121.544 121.223 -0.019 0.000 2.141 66 L HA -0.038 4.299 4.340 -0.004 0.000 0.209 66 L C 2.862 179.721 176.870 -0.018 0.000 1.094 66 L CA 1.663 56.493 54.840 -0.017 0.000 0.763 66 L CB -0.298 41.750 42.059 -0.018 0.000 0.908 66 L HN 0.492 nan 8.230 nan 0.000 0.437 67 S N -0.059 115.626 115.700 -0.025 0.000 2.474 67 S HA -0.040 4.428 4.470 -0.004 0.000 0.235 67 S C 1.746 176.331 174.600 -0.025 0.000 0.997 67 S CA 0.961 59.145 58.200 -0.027 0.000 0.949 67 S CB -0.073 63.103 63.200 -0.039 0.000 0.766 67 S HN 0.480 nan 8.310 nan 0.000 0.517 68 A N 1.146 123.951 122.820 -0.025 0.000 2.387 68 A HA 0.288 4.606 4.320 -0.004 0.000 0.234 68 A C 0.493 178.071 177.584 -0.011 0.000 1.253 68 A CA -0.325 51.699 52.037 -0.022 0.000 0.894 68 A CB -0.041 18.942 19.000 -0.029 0.000 0.963 68 A HN 0.359 nan 8.150 nan 0.000 0.508 69 N N -1.536 117.160 118.700 -0.007 0.000 2.815 69 N HA -0.147 4.591 4.740 -0.004 0.000 0.249 69 N C 0.205 175.717 175.510 0.002 0.000 1.114 69 N CA 0.875 53.925 53.050 -0.000 0.000 0.717 69 N CB -1.791 36.700 38.487 0.006 0.000 1.074 69 N HN 0.778 nan 8.380 nan 0.000 0.555 70 A N 0.008 122.828 122.820 -0.000 0.000 2.351 70 A HA 0.712 5.030 4.320 -0.004 0.000 0.257 70 A C 1.510 179.095 177.584 0.002 0.000 1.087 70 A CA 0.446 52.486 52.037 0.004 0.000 0.798 70 A CB 0.524 19.526 19.000 0.003 0.000 1.033 70 A HN 0.378 nan 8.150 nan 0.000 0.488 71 A N 1.279 124.102 122.820 0.005 0.000 2.015 71 A HA 0.270 4.587 4.320 -0.004 0.000 0.219 71 A C 1.154 178.736 177.584 -0.004 0.000 1.163 71 A CA 1.754 53.793 52.037 0.003 0.000 0.646 71 A CB -0.279 18.726 19.000 0.007 0.000 0.806 71 A HN 0.765 nan 8.150 nan 0.000 0.448 72 S N -1.198 114.497 115.700 -0.008 0.000 2.627 72 S HA 0.404 4.871 4.470 -0.004 0.000 0.283 72 S C -0.745 173.836 174.600 -0.031 0.000 1.127 72 S CA -0.825 57.363 58.200 -0.020 0.000 0.863 72 S CB 1.316 64.501 63.200 -0.025 0.000 1.121 72 S HN 0.487 nan 8.310 nan 0.000 0.479 73 E N 0.776 120.951 120.200 -0.042 0.000 2.438 73 E HA 0.329 4.677 4.350 -0.004 0.000 0.261 73 E C 0.166 176.715 176.600 -0.085 0.000 1.103 73 E CA 0.138 56.507 56.400 -0.052 0.000 0.959 73 E CB 0.654 30.322 29.700 -0.053 0.000 0.958 73 E HN 0.396 nan 8.360 nan 0.000 0.447 74 S N -0.041 115.607 115.700 -0.087 0.000 4.140 74 S HA 0.108 4.576 4.470 -0.004 0.000 0.286 74 S C -0.080 174.435 174.600 -0.141 0.000 1.074 74 S CA -0.656 57.448 58.200 -0.160 0.000 1.289 74 S CB -0.621 62.538 63.200 -0.068 0.000 1.584 74 S HN 0.690 nan 8.310 nan 0.000 0.675 75 W N 2.173 123.438 121.300 -0.059 0.000 2.338 75 W HA -0.005 4.653 4.660 -0.004 0.000 0.304 75 W C 2.446 178.914 176.519 -0.085 0.000 1.212 75 W CA 1.576 58.892 57.345 -0.048 0.000 1.264 75 W CB -0.213 29.214 29.460 -0.056 0.000 1.142 75 W HN 0.769 nan 8.180 nan 0.000 0.512 76 E N 0.775 121.054 120.200 0.132 0.000 2.065 76 E HA -0.308 4.040 4.350 -0.004 0.000 0.201 76 E C 1.586 178.172 176.600 -0.022 0.000 1.016 76 E CA 2.134 58.539 56.400 0.007 0.000 0.818 76 E CB -0.037 29.649 29.700 -0.023 0.000 0.749 76 E HN 0.262 nan 8.360 nan 0.000 0.453 77 E N -0.549 119.645 120.200 -0.009 0.000 2.285 77 E HA -0.065 4.283 4.350 -0.004 0.000 0.194 77 E C 1.436 178.024 176.600 -0.020 0.000 0.997 77 E CA 0.484 56.869 56.400 -0.025 0.000 0.845 77 E CB -0.229 29.457 29.700 -0.023 0.000 0.782 77 E HN 0.301 nan 8.360 nan 0.000 0.491 78 F N 0.711 120.555 119.950 -0.178 0.000 2.234 78 F HA 0.022 4.547 4.527 -0.004 0.000 0.296 78 F C 1.542 177.193 175.800 -0.248 0.000 1.089 78 F CA 0.882 58.736 58.000 -0.244 0.000 1.343 78 F CB -0.064 38.705 39.000 -0.385 0.000 1.040 78 F HN -0.060 nan 8.300 nan 0.000 0.498 79 L N 0.538 121.554 121.223 -0.346 0.000 2.013 79 L HA -0.203 4.135 4.340 -0.004 0.000 0.212 79 L C -0.377 176.223 176.870 -0.450 0.000 1.073 79 L CA 1.660 56.090 54.840 -0.683 0.000 0.753 79 L CB -2.242 39.297 42.059 -0.866 0.000 0.890 79 L HN 0.108 nan 8.230 nan 0.000 0.432 80 P HA -0.175 nan 4.420 nan 0.000 0.216 80 P C 1.281 178.480 177.300 -0.167 0.000 1.150 80 P CA 1.343 64.361 63.100 -0.136 0.000 0.843 80 P CB -0.110 31.528 31.700 -0.104 0.000 0.787 81 R N -0.301 120.027 120.500 -0.287 0.000 2.241 81 R HA -0.036 4.301 4.340 -0.004 0.000 0.224 81 R C 1.702 177.822 176.300 -0.300 0.000 1.101 81 R CA 1.178 57.101 56.100 -0.295 0.000 0.995 81 R CB -0.674 29.404 30.300 -0.371 0.000 0.870 81 R HN 0.389 nan 8.270 nan 0.000 0.463 82 I N -5.262 115.120 120.570 -0.313 0.000 4.102 82 I HA 0.379 4.547 4.170 -0.004 0.000 0.325 82 I C 1.418 177.620 176.117 0.143 0.000 1.471 82 I CA -0.173 61.060 61.300 -0.112 0.000 1.133 82 I CB 0.734 38.652 38.000 -0.135 0.000 1.184 82 I HN -0.216 nan 8.210 nan 0.000 0.451 83 A N 2.280 125.181 122.820 0.136 0.000 2.070 83 A HA -0.212 4.106 4.320 -0.004 0.000 0.220 83 A C 1.810 179.400 177.584 0.010 0.000 1.159 83 A CA 2.106 54.251 52.037 0.180 0.000 0.656 83 A CB -0.576 18.506 19.000 0.136 0.000 0.800 83 A HN 0.712 nan 8.150 nan 0.000 0.453 84 D N -1.069 119.321 120.400 -0.015 0.000 2.339 84 D HA 0.010 4.647 4.640 -0.004 0.000 0.217 84 D C 0.438 176.689 176.300 -0.081 0.000 1.050 84 D CA 0.022 53.991 54.000 -0.051 0.000 0.856 84 D CB -0.268 40.503 40.800 -0.049 0.000 0.922 84 D HN 0.303 nan 8.370 nan 0.000 0.518 85 Q N 0.590 120.332 119.800 -0.097 0.000 2.306 85 Q HA 0.277 4.615 4.340 -0.004 0.000 0.241 85 Q C -0.735 175.084 176.000 -0.301 0.000 0.948 85 Q CA -0.161 55.505 55.803 -0.229 0.000 0.886 85 Q CB 1.373 29.909 28.738 -0.338 0.000 1.227 85 Q HN 0.166 nan 8.270 nan 0.000 0.457 86 D N 0.179 120.378 120.400 -0.335 0.000 2.233 86 D HA 0.230 4.868 4.640 -0.004 0.000 0.240 86 D C -0.738 175.359 176.300 -0.339 0.000 1.074 86 D CA -0.378 53.486 54.000 -0.227 0.000 0.838 86 D CB 0.391 41.114 40.800 -0.130 0.000 1.124 86 D HN 0.292 nan 8.370 nan 0.000 0.475 87 F N 1.340 121.307 119.950 0.027 0.000 2.639 87 F HA 0.247 4.772 4.527 -0.003 0.000 0.300 87 F C 0.995 176.801 175.800 0.010 0.000 1.109 87 F CA -0.404 57.636 58.000 0.067 0.000 1.335 87 F CB 0.144 39.252 39.000 0.179 0.000 1.014 87 F HN 0.151 nan 8.300 nan 0.000 0.537 88 S N 0.249 116.000 115.700 0.085 0.000 2.558 88 S HA 0.342 4.810 4.470 -0.004 0.000 0.288 88 S C 1.364 175.964 174.600 -0.000 0.000 1.318 88 S CA 0.727 58.947 58.200 0.034 0.000 1.056 88 S CB 0.537 63.736 63.200 -0.001 0.000 0.853 88 S HN 0.747 nan 8.310 nan 0.000 0.505 89 G N 2.438 111.225 108.800 -0.021 0.000 2.234 89 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.260 89 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.260 89 G C -0.115 174.701 174.900 -0.139 0.000 0.987 89 G CA 0.127 45.184 45.100 -0.073 0.000 0.625 89 G HN 0.602 nan 8.290 nan 0.000 0.532 90 K N 1.207 121.559 120.400 -0.080 0.000 2.156 90 K HA 0.517 4.835 4.320 -0.004 0.000 0.271 90 K C -0.420 176.088 176.600 -0.154 0.000 0.995 90 K CA -0.192 56.009 56.287 -0.143 0.000 0.890 90 K CB 1.265 33.803 32.500 0.063 0.000 1.073 90 K HN 0.097 nan 8.250 nan 0.000 0.454 91 T N 3.924 118.287 114.554 -0.318 0.000 2.744 91 T HA 0.434 4.782 4.350 -0.004 0.000 0.291 91 T C 0.103 174.790 174.700 -0.022 0.000 0.957 91 T CA -0.454 61.543 62.100 -0.173 0.000 1.002 91 T CB 0.263 68.994 68.868 -0.228 0.000 0.919 91 T HN 0.341 nan 8.240 nan 0.000 0.468 92 I N 2.316 122.953 120.570 0.111 0.000 2.545 92 I HA 0.696 4.864 4.170 -0.004 0.000 0.292 92 I C -0.171 176.118 176.117 0.286 0.000 1.040 92 I CA -1.231 60.174 61.300 0.174 0.000 1.068 92 I CB 1.927 39.853 38.000 -0.123 0.000 1.251 92 I HN 0.621 nan 8.210 nan 0.000 0.424 93 A N 6.622 129.640 122.820 0.329 0.000 2.343 93 A HA 0.840 5.158 4.320 -0.004 0.000 0.316 93 A C -1.294 176.521 177.584 0.386 0.000 1.104 93 A CA -0.437 51.767 52.037 0.278 0.000 0.768 93 A CB 1.172 20.105 19.000 -0.111 0.000 1.213 93 A HN 0.466 nan 8.150 nan 0.000 0.456 94 L N 2.524 124.001 121.223 0.423 0.000 2.334 94 L HA 0.748 5.086 4.340 -0.004 0.000 0.276 94 L C -0.527 176.424 176.870 0.135 0.000 1.014 94 L CA -0.564 54.416 54.840 0.233 0.000 0.815 94 L CB 0.939 43.045 42.059 0.078 0.000 1.268 94 L HN 0.664 nan 8.230 nan 0.000 0.428 95 F N -0.267 119.562 119.950 -0.202 0.000 2.540 95 F HA 0.935 5.460 4.527 -0.004 0.000 0.317 95 F C 0.145 175.754 175.800 -0.319 0.000 1.104 95 F CA -1.083 56.612 58.000 -0.507 0.000 0.913 95 F CB 1.820 40.389 39.000 -0.718 0.000 1.170 95 F HN 0.483 nan 8.300 nan 0.000 0.450 96 G N 3.926 112.550 108.800 -0.293 0.000 2.542 96 G HA2 0.634 4.592 3.960 -0.004 0.000 0.311 96 G HA3 0.634 4.592 3.960 -0.004 0.000 0.311 96 G C -1.910 172.827 174.900 -0.271 0.000 1.298 96 G CA -0.945 43.962 45.100 -0.322 0.000 0.973 96 G HN 0.649 nan 8.290 nan 0.000 0.487 97 L N 0.920 122.028 121.223 -0.191 0.000 2.325 97 L HA 0.877 5.215 4.340 -0.004 0.000 0.278 97 L C 0.697 177.484 176.870 -0.138 0.000 1.023 97 L CA -0.109 54.663 54.840 -0.114 0.000 0.811 97 L CB 1.179 43.222 42.059 -0.025 0.000 1.249 97 L HN 0.828 nan 8.230 nan 0.000 0.431 98 G N 1.340 110.117 108.800 -0.038 0.000 2.550 98 G HA2 0.347 4.305 3.960 -0.004 0.000 0.293 98 G HA3 0.347 4.305 3.960 -0.004 0.000 0.293 98 G C -2.000 173.129 174.900 0.381 0.000 1.402 98 G CA -0.277 44.872 45.100 0.082 0.000 0.784 98 G HN 0.406 nan 8.290 nan 0.000 0.482 99 D N 0.134 120.812 120.400 0.463 0.000 2.446 99 D HA 0.186 4.823 4.640 -0.004 0.000 0.251 99 D C 1.483 177.983 176.300 0.334 0.000 1.137 99 D CA -0.521 53.710 54.000 0.386 0.000 0.890 99 D CB 1.419 42.452 40.800 0.388 0.000 1.071 99 D HN 0.523 nan 8.370 nan 0.000 0.528 100 Q N 1.567 121.341 119.800 -0.043 0.000 2.224 100 Q HA -0.077 4.261 4.340 -0.004 0.000 0.203 100 Q C 0.892 176.833 176.000 -0.098 0.000 0.970 100 Q CA 1.037 56.579 55.803 -0.435 0.000 0.865 100 Q CB 0.082 28.221 28.738 -0.999 0.000 0.922 100 Q HN 0.260 nan 8.270 nan 0.000 0.445 101 V N 1.298 121.189 119.914 -0.038 0.000 2.407 101 V HA -0.146 3.972 4.120 -0.004 0.000 0.245 101 V C 2.021 178.079 176.094 -0.060 0.000 1.041 101 V CA 2.024 64.305 62.300 -0.031 0.000 1.040 101 V CB -0.350 31.459 31.823 -0.024 0.000 0.671 101 V HN 0.460 nan 8.190 nan 0.000 0.455 102 T N -1.142 113.357 114.554 -0.092 0.000 3.014 102 T HA 0.004 4.352 4.350 -0.004 0.000 0.263 102 T C 0.476 174.799 174.700 -0.630 0.000 1.078 102 T CA 0.916 62.795 62.100 -0.368 0.000 1.135 102 T CB -0.168 68.415 68.868 -0.475 0.000 0.895 102 T HN 0.504 nan 8.240 nan 0.000 0.480 103 Y N 0.895 121.253 120.300 0.096 0.000 2.480 103 Y HA 0.294 4.843 4.550 -0.001 0.000 0.356 103 Y C -1.840 174.157 175.900 0.161 0.000 0.922 103 Y CA -2.754 55.422 58.100 0.126 0.000 1.146 103 Y CB 0.756 39.306 38.460 0.149 0.000 1.185 103 Y HN 0.061 nan 8.280 nan 0.000 0.624 104 P HA -0.165 nan 4.420 nan 0.000 0.223 104 P C 0.795 178.260 177.300 0.275 0.000 1.144 104 P CA 1.437 64.664 63.100 0.211 0.000 0.783 104 P CB 0.512 32.278 31.700 0.109 0.000 0.771 105 L N -1.171 120.195 121.223 0.239 0.000 2.616 105 L HA 0.213 4.551 4.340 -0.004 0.000 0.229 105 L C 1.156 178.159 176.870 0.221 0.000 1.110 105 L CA 0.430 55.398 54.840 0.212 0.000 0.884 105 L CB -0.139 42.007 42.059 0.145 0.000 1.115 105 L HN -0.133 nan 8.230 nan 0.000 0.481 106 E N -0.383 119.977 120.200 0.267 0.000 3.254 106 E HA 0.104 4.452 4.350 -0.004 0.000 0.184 106 E C -0.568 176.172 176.600 0.233 0.000 0.967 106 E CA -0.398 56.129 56.400 0.212 0.000 1.311 106 E CB 0.642 30.451 29.700 0.182 0.000 1.071 106 E HN 0.019 nan 8.360 nan 0.000 0.456 107 F N 2.677 122.687 119.950 0.099 0.000 2.590 107 F HA -0.074 4.453 4.527 -0.001 0.000 0.389 107 F C 1.287 177.052 175.800 -0.059 0.000 1.049 107 F CA -0.007 58.003 58.000 0.016 0.000 1.199 107 F CB 0.353 39.323 39.000 -0.051 0.000 1.058 107 F HN 0.041 nan 8.300 nan 0.000 0.556 108 V N 2.885 122.479 119.914 -0.534 0.000 4.766 108 V HA -0.428 3.689 4.120 -0.004 0.000 0.260 108 V C 1.158 177.105 176.094 -0.246 0.000 0.542 108 V CA 1.344 63.311 62.300 -0.555 0.000 0.766 108 V CB -2.488 28.732 31.823 -1.005 0.000 0.697 108 V HN 0.861 nan 8.190 nan 0.000 1.171 109 N N 1.120 119.769 118.700 -0.084 0.000 2.272 109 N HA 0.001 4.739 4.740 -0.004 0.000 0.185 109 N C 2.007 177.565 175.510 0.080 0.000 1.014 109 N CA 1.800 54.853 53.050 0.005 0.000 0.870 109 N CB -0.327 38.219 38.487 0.098 0.000 0.975 109 N HN 1.021 nan 8.380 nan 0.000 0.433 110 A N 0.707 123.590 122.820 0.104 0.000 1.986 110 A HA -0.119 4.199 4.320 -0.004 0.000 0.220 110 A C 2.218 179.833 177.584 0.052 0.000 1.171 110 A CA 0.924 53.069 52.037 0.179 0.000 0.640 110 A CB -0.702 18.313 19.000 0.024 0.000 0.811 110 A HN 0.287 nan 8.150 nan 0.000 0.451 111 L N -2.017 119.171 121.223 -0.059 0.000 2.127 111 L HA -0.191 4.147 4.340 -0.004 0.000 0.211 111 L C 2.451 179.312 176.870 -0.015 0.000 1.089 111 L CA 1.627 56.421 54.840 -0.077 0.000 0.757 111 L CB -0.497 41.498 42.059 -0.106 0.000 0.899 111 L HN 0.575 nan 8.230 nan 0.000 0.434 112 F N 0.522 120.353 119.950 -0.198 0.000 2.102 112 F HA -0.228 4.297 4.527 -0.004 0.000 0.298 112 F C 2.090 177.754 175.800 -0.227 0.000 1.105 112 F CA 1.410 59.246 58.000 -0.273 0.000 1.239 112 F CB -0.498 38.200 39.000 -0.503 0.000 0.991 112 F HN -0.108 nan 8.300 nan 0.000 0.474 113 F N -0.368 119.485 119.950 -0.161 0.000 2.171 113 F HA -0.186 4.339 4.527 -0.004 0.000 0.300 113 F C 2.146 177.809 175.800 -0.228 0.000 1.090 113 F CA 0.675 58.521 58.000 -0.257 0.000 1.293 113 F CB -0.826 38.124 39.000 -0.084 0.000 1.013 113 F HN 0.041 nan 8.300 nan 0.000 0.486 114 L N -0.553 120.648 121.223 -0.036 0.000 2.072 114 L HA -0.205 4.133 4.340 -0.004 0.000 0.205 114 L C 2.578 179.516 176.870 0.114 0.000 1.079 114 L CA 1.758 56.567 54.840 -0.052 0.000 0.752 114 L CB -1.148 40.781 42.059 -0.217 0.000 0.906 114 L HN 0.215 nan 8.230 nan 0.000 0.436 115 H N -0.408 118.624 119.070 -0.063 0.000 2.321 115 H HA -0.197 4.357 4.556 -0.003 0.000 0.300 115 H C 2.096 177.371 175.328 -0.088 0.000 1.087 115 H CA 2.012 58.042 56.048 -0.030 0.000 1.319 115 H CB 0.274 30.005 29.762 -0.052 0.000 1.379 115 H HN 0.490 nan 8.280 nan 0.000 0.501 116 E N -0.338 119.732 120.200 -0.216 0.000 2.058 116 E HA -0.207 4.141 4.350 -0.004 0.000 0.194 116 E C 2.249 178.729 176.600 -0.200 0.000 0.997 116 E CA 1.169 57.392 56.400 -0.294 0.000 0.801 116 E CB -0.357 28.978 29.700 -0.607 0.000 0.746 116 E HN 0.388 nan 8.360 nan 0.000 0.450 117 F N 0.167 119.943 119.950 -0.290 0.000 2.065 117 F HA -0.230 4.294 4.527 -0.004 0.000 0.298 117 F C 1.772 177.319 175.800 -0.421 0.000 1.112 117 F CA 1.848 59.631 58.000 -0.362 0.000 1.212 117 F CB -0.358 38.341 39.000 -0.501 0.000 0.975 117 F HN 0.034 nan 8.300 nan 0.000 0.476 118 F N -1.059 118.796 119.950 -0.157 0.000 2.367 118 F HA -0.036 4.489 4.527 -0.004 0.000 0.298 118 F C 2.773 178.405 175.800 -0.280 0.000 1.094 118 F CA 1.043 58.857 58.000 -0.310 0.000 1.409 118 F CB -0.919 37.902 39.000 -0.298 0.000 1.064 118 F HN -0.027 nan 8.300 nan 0.000 0.528 119 S N -0.017 115.585 115.700 -0.164 0.000 2.368 119 S HA -0.171 4.297 4.470 -0.004 0.000 0.224 119 S C 1.667 176.187 174.600 -0.133 0.000 1.029 119 S CA 1.471 59.550 58.200 -0.201 0.000 0.988 119 S CB -0.338 62.644 63.200 -0.363 0.000 0.838 119 S HN 0.228 nan 8.310 nan 0.000 0.462 120 D N 0.824 121.118 120.400 -0.178 0.000 2.351 120 D HA 0.001 4.638 4.640 -0.004 0.000 0.216 120 D C 1.159 177.371 176.300 -0.146 0.000 0.968 120 D CA 0.702 54.608 54.000 -0.157 0.000 0.899 120 D CB -0.090 40.589 40.800 -0.201 0.000 0.907 120 D HN 0.419 nan 8.370 nan 0.000 0.514 121 R N -0.824 119.598 120.500 -0.131 0.000 2.633 121 R HA 0.323 4.661 4.340 -0.004 0.000 0.348 121 R C 0.928 177.276 176.300 0.080 0.000 1.100 121 R CA 0.158 56.242 56.100 -0.026 0.000 1.068 121 R CB 0.723 31.039 30.300 0.028 0.000 1.351 121 R HN 0.007 nan 8.270 nan 0.000 0.575 122 G N 0.711 109.530 108.800 0.031 0.000 2.148 122 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.254 122 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.254 122 G C 0.293 175.238 174.900 0.074 0.000 0.981 122 G CA 0.205 45.331 45.100 0.044 0.000 0.670 122 G HN 0.524 nan 8.290 nan 0.000 0.528 123 A N -0.293 122.589 122.820 0.103 0.000 2.371 123 A HA 0.602 4.920 4.320 -0.004 0.000 0.257 123 A C 0.480 178.082 177.584 0.031 0.000 1.089 123 A CA 0.281 52.375 52.037 0.095 0.000 0.794 123 A CB 0.422 19.482 19.000 0.100 0.000 1.029 123 A HN 0.722 nan 8.150 nan 0.000 0.488 124 N N 1.812 120.527 118.700 0.024 0.000 2.437 124 N HA 0.343 5.080 4.740 -0.004 0.000 0.243 124 N C -1.013 174.534 175.510 0.061 0.000 1.041 124 N CA -0.081 52.989 53.050 0.034 0.000 0.940 124 N CB 0.607 39.106 38.487 0.021 0.000 1.133 124 N HN 0.255 nan 8.380 nan 0.000 0.506 125 V N 4.243 124.205 119.914 0.081 0.000 2.439 125 V HA 0.455 4.572 4.120 -0.004 0.000 0.282 125 V C 0.517 176.729 176.094 0.196 0.000 1.039 125 V CA -0.648 61.736 62.300 0.140 0.000 0.913 125 V CB 1.014 32.923 31.823 0.143 0.000 0.983 125 V HN 0.509 nan 8.190 nan 0.000 0.460 126 V N 1.328 121.377 119.914 0.225 0.000 3.158 126 V HA 1.061 5.178 4.120 -0.004 0.000 0.311 126 V C 0.583 176.812 176.094 0.225 0.000 1.181 126 V CA -0.208 62.216 62.300 0.208 0.000 1.054 126 V CB 1.489 33.430 31.823 0.196 0.000 1.085 126 V HN 1.547 nan 8.190 nan 0.000 0.446 127 G N 0.710 109.631 108.800 0.200 0.000 2.164 127 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.212 127 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.212 127 G C 0.148 175.381 174.900 0.556 0.000 1.031 127 G CA 0.083 45.377 45.100 0.324 0.000 0.730 127 G HN 0.931 nan 8.290 nan 0.000 0.501 128 R N -0.816 119.919 120.500 0.393 0.000 2.643 128 R HA 0.327 4.665 4.340 -0.004 0.000 0.270 128 R C -0.277 176.351 176.300 0.547 0.000 1.061 128 R CA 0.132 56.460 56.100 0.380 0.000 1.107 128 R CB 0.738 31.176 30.300 0.231 0.000 0.999 128 R HN 0.404 nan 8.270 nan 0.000 0.460 129 W N 4.000 125.456 121.300 0.260 0.000 2.739 129 W HA 0.292 4.949 4.660 -0.005 0.000 0.331 129 W C -2.596 174.104 176.519 0.302 0.000 1.049 129 W CA -2.501 55.018 57.345 0.291 0.000 1.234 129 W CB 2.073 31.695 29.460 0.270 0.000 1.404 129 W HN 0.352 nan 8.180 nan 0.000 0.477 130 P HA -0.040 nan 4.420 nan 0.000 0.262 130 P C 0.096 177.533 177.300 0.229 0.000 1.182 130 P CA 0.895 63.960 63.100 -0.058 0.000 0.761 130 P CB 0.850 32.402 31.700 -0.246 0.000 0.795 131 A N 4.031 126.986 122.820 0.224 0.000 2.308 131 A HA 0.004 4.321 4.320 -0.004 0.000 0.217 131 A C 1.911 179.828 177.584 0.555 0.000 1.216 131 A CA 0.323 52.605 52.037 0.409 0.000 0.864 131 A CB -0.686 18.232 19.000 -0.135 0.000 0.902 131 A HN 0.478 nan 8.150 nan 0.000 0.499 132 K N 0.149 120.738 120.400 0.316 0.000 2.097 132 K HA -0.110 4.208 4.320 -0.004 0.000 0.206 132 K C 1.599 178.338 176.600 0.232 0.000 1.049 132 K CA 1.254 57.672 56.287 0.219 0.000 0.933 132 K CB -0.318 32.236 32.500 0.089 0.000 0.717 132 K HN 0.416 nan 8.250 nan 0.000 0.442 133 G N 0.014 108.938 108.800 0.207 0.000 3.094 133 G HA2 -0.044 3.914 3.960 -0.004 0.000 0.208 133 G HA3 -0.044 3.914 3.960 -0.004 0.000 0.208 133 G C -0.479 174.321 174.900 -0.167 0.000 1.189 133 G CA 0.085 45.167 45.100 -0.030 0.000 0.856 133 G HN 0.163 nan 8.290 nan 0.000 0.510 134 Y N -1.252 119.228 120.300 0.301 0.000 2.485 134 Y HA 0.566 5.114 4.550 -0.004 0.000 0.345 134 Y C 0.579 176.661 175.900 0.304 0.000 0.998 134 Y CA -1.162 57.123 58.100 0.309 0.000 1.059 134 Y CB 2.140 40.890 38.460 0.484 0.000 1.234 134 Y HN -0.020 nan 8.280 nan 0.000 0.461 135 G N 2.669 111.646 108.800 0.294 0.000 2.428 135 G HA2 0.550 4.507 3.960 -0.004 0.000 0.320 135 G HA3 0.550 4.507 3.960 -0.004 0.000 0.320 135 G C -1.325 173.704 174.900 0.215 0.000 1.098 135 G CA -0.277 44.921 45.100 0.162 0.000 0.984 135 G HN 0.503 nan 8.290 nan 0.000 0.444 136 F N -0.107 119.852 119.950 0.015 0.000 2.741 136 F HA 0.656 5.181 4.527 -0.004 0.000 0.313 136 F C 0.028 175.858 175.800 0.050 0.000 1.153 136 F CA -1.385 56.629 58.000 0.024 0.000 0.931 136 F CB 1.359 40.409 39.000 0.084 0.000 1.335 136 F HN 0.203 nan 8.300 nan 0.000 0.460 137 E N -0.209 120.016 120.200 0.042 0.000 2.421 137 E HA 0.174 4.522 4.350 -0.004 0.000 0.209 137 E C -0.892 175.736 176.600 0.046 0.000 0.871 137 E CA 0.542 56.895 56.400 -0.079 0.000 1.064 137 E CB 0.815 30.510 29.700 -0.009 0.000 1.075 137 E HN 0.684 nan 8.360 nan 0.000 0.513 138 D N -0.622 119.967 120.400 0.315 0.000 2.655 138 D HA 0.400 5.038 4.640 -0.004 0.000 0.229 138 D C -1.632 174.900 176.300 0.386 0.000 1.229 138 D CA -0.402 53.773 54.000 0.293 0.000 0.807 138 D CB 1.802 42.688 40.800 0.143 0.000 1.514 138 D HN -0.124 nan 8.370 nan 0.000 0.444 139 S N 2.099 117.937 115.700 0.231 0.000 2.579 139 S HA 0.231 4.698 4.470 -0.004 0.000 0.290 139 S C -0.576 174.003 174.600 -0.035 0.000 1.123 139 S CA -0.575 57.689 58.200 0.107 0.000 0.894 139 S CB 0.740 63.977 63.200 0.062 0.000 1.095 139 S HN 0.298 nan 8.310 nan 0.000 0.450 140 L N 3.504 124.651 121.223 -0.126 0.000 2.395 140 L HA 0.372 4.710 4.340 -0.004 0.000 0.218 140 L C 2.348 179.078 176.870 -0.234 0.000 1.130 140 L CA 1.971 56.609 54.840 -0.337 0.000 0.826 140 L CB -1.062 40.669 42.059 -0.548 0.000 0.941 140 L HN 0.887 nan 8.230 nan 0.000 0.451 141 A N -1.550 121.218 122.820 -0.087 0.000 2.278 141 A HA 0.237 4.555 4.320 -0.004 0.000 0.212 141 A C 0.555 178.107 177.584 -0.055 0.000 1.213 141 A CA 0.003 52.039 52.037 -0.002 0.000 0.840 141 A CB -0.134 18.896 19.000 0.051 0.000 0.866 141 A HN 0.032 nan 8.150 nan 0.000 0.489 142 V N 0.896 120.712 119.914 -0.163 0.000 2.370 142 V HA 0.412 4.530 4.120 -0.004 0.000 0.283 142 V C -0.717 175.292 176.094 -0.142 0.000 1.023 142 V CA -0.415 61.727 62.300 -0.263 0.000 0.857 142 V CB 1.458 33.090 31.823 -0.317 0.000 0.985 142 V HN 0.053 nan 8.190 nan 0.000 0.443 143 V N 4.370 124.215 119.914 -0.116 0.000 2.443 143 V HA 0.472 4.590 4.120 -0.004 0.000 0.293 143 V C 0.138 176.203 176.094 -0.049 0.000 1.021 143 V CA -0.644 61.616 62.300 -0.066 0.000 0.848 143 V CB 1.420 33.214 31.823 -0.048 0.000 0.998 143 V HN 1.012 nan 8.190 nan 0.000 0.424 144 E N 3.486 123.664 120.200 -0.037 0.000 2.320 144 E HA -0.261 4.087 4.350 -0.004 0.000 0.234 144 E C 1.180 177.763 176.600 -0.028 0.000 1.183 144 E CA 0.678 57.064 56.400 -0.023 0.000 0.713 144 E CB -1.300 28.397 29.700 -0.006 0.000 1.226 144 E HN 1.619 nan 8.360 nan 0.000 0.382 145 G N 0.154 108.927 108.800 -0.045 0.000 2.168 145 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.263 145 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.263 145 G C 0.003 174.864 174.900 -0.064 0.000 0.977 145 G CA 1.101 46.174 45.100 -0.044 0.000 0.659 145 G HN 0.437 nan 8.290 nan 0.000 0.533 146 E N -1.075 119.073 120.200 -0.088 0.000 2.317 146 E HA 0.581 4.929 4.350 -0.004 0.000 0.270 146 E C -0.747 175.784 176.600 -0.115 0.000 0.885 146 E CA -1.071 55.300 56.400 -0.048 0.000 0.760 146 E CB 1.332 31.064 29.700 0.054 0.000 1.227 146 E HN 0.046 nan 8.360 nan 0.000 0.434 147 F N 1.590 121.571 119.950 0.052 0.000 2.418 147 F HA 0.001 4.525 4.527 -0.005 0.000 0.341 147 F C 1.454 177.255 175.800 0.002 0.000 1.120 147 F CA -0.410 57.571 58.000 -0.032 0.000 1.232 147 F CB 0.477 39.418 39.000 -0.097 0.000 1.175 147 F HN 0.425 nan 8.300 nan 0.000 0.569 148 L N 1.972 123.262 121.223 0.112 0.000 2.450 148 L HA 0.067 4.405 4.340 -0.004 0.000 0.224 148 L C 1.028 177.977 176.870 0.132 0.000 1.149 148 L CA 0.882 55.718 54.840 -0.008 0.000 0.816 148 L CB -1.964 39.973 42.059 -0.203 0.000 0.932 148 L HN 0.724 nan 8.230 nan 0.000 0.449 149 G N -2.282 106.619 108.800 0.168 0.000 2.606 149 G HA2 0.403 4.361 3.960 -0.004 0.000 0.300 149 G HA3 0.403 4.361 3.960 -0.004 0.000 0.300 149 G C -1.663 173.228 174.900 -0.015 0.000 1.360 149 G CA -0.693 44.512 45.100 0.175 0.000 0.783 149 G HN -0.151 nan 8.290 nan 0.000 0.484 150 L N 1.023 121.965 121.223 -0.469 0.000 2.453 150 L HA 0.641 4.979 4.340 -0.004 0.000 0.272 150 L C 0.623 177.065 176.870 -0.713 0.000 1.182 150 L CA -0.011 54.217 54.840 -1.021 0.000 0.858 150 L CB 0.567 41.290 42.059 -2.227 0.000 1.120 150 L HN 0.933 nan 8.230 nan 0.000 0.474 151 A N 6.922 129.346 122.820 -0.659 0.000 2.288 151 A HA 0.738 5.056 4.320 -0.004 0.000 0.320 151 A C -0.978 176.432 177.584 -0.289 0.000 1.217 151 A CA -0.580 51.022 52.037 -0.725 0.000 0.840 151 A CB 0.456 18.505 19.000 -1.586 0.000 1.179 151 A HN 0.734 nan 8.150 nan 0.000 0.504 152 L N 1.704 122.799 121.223 -0.213 0.000 2.370 152 L HA 0.562 4.899 4.340 -0.004 0.000 0.266 152 L C -1.044 175.880 176.870 0.089 0.000 1.002 152 L CA -0.763 54.061 54.840 -0.025 0.000 0.818 152 L CB 2.442 44.442 42.059 -0.098 0.000 1.325 152 L HN 0.682 nan 8.230 nan 0.000 0.418 153 D N 1.436 121.933 120.400 0.162 0.000 2.402 153 D HA 0.164 4.801 4.640 -0.004 0.000 0.252 153 D C 0.055 176.416 176.300 0.102 0.000 1.294 153 D CA -0.273 53.842 54.000 0.192 0.000 0.948 153 D CB 1.580 42.551 40.800 0.285 0.000 1.202 153 D HN 0.396 nan 8.370 nan 0.000 0.561 154 Q N 1.426 121.269 119.800 0.072 0.000 2.451 154 Q HA 0.018 4.356 4.340 -0.004 0.000 0.206 154 Q C 0.523 176.552 176.000 0.047 0.000 0.947 154 Q CA 0.602 56.430 55.803 0.042 0.000 0.937 154 Q CB 0.683 29.436 28.738 0.024 0.000 1.025 154 Q HN 0.592 nan 8.270 nan 0.000 0.511 155 D N 0.166 120.608 120.400 0.070 0.000 2.183 155 D HA -0.011 4.627 4.640 -0.004 0.000 0.205 155 D C 1.047 177.377 176.300 0.049 0.000 0.962 155 D CA 0.683 54.722 54.000 0.064 0.000 0.849 155 D CB 0.402 41.257 40.800 0.092 0.000 0.978 155 D HN 0.273 nan 8.370 nan 0.000 0.488 156 N N -0.038 118.693 118.700 0.053 0.000 2.297 156 N HA 0.039 4.776 4.740 -0.004 0.000 0.208 156 N C 0.321 175.843 175.510 0.021 0.000 1.176 156 N CA 0.157 53.225 53.050 0.030 0.000 0.882 156 N CB 0.858 39.357 38.487 0.021 0.000 1.134 156 N HN 0.142 nan 8.380 nan 0.000 0.489 157 Q N 0.295 120.115 119.800 0.033 0.000 2.217 157 Q HA 0.452 4.789 4.340 -0.004 0.000 0.340 157 Q C 0.612 176.621 176.000 0.016 0.000 0.893 157 Q CA -0.316 55.496 55.803 0.015 0.000 1.142 157 Q CB 1.169 29.909 28.738 0.004 0.000 1.288 157 Q HN 0.162 nan 8.270 nan 0.000 0.426 158 A N 0.858 123.686 122.820 0.014 0.000 1.940 158 A HA -0.170 4.148 4.320 -0.004 0.000 0.219 158 A C 2.197 179.778 177.584 -0.004 0.000 1.176 158 A CA 1.912 53.952 52.037 0.005 0.000 0.631 158 A CB -0.362 18.640 19.000 0.004 0.000 0.814 158 A HN 0.514 nan 8.150 nan 0.000 0.446 159 A N -0.667 122.151 122.820 -0.003 0.000 2.070 159 A HA 0.034 4.352 4.320 -0.004 0.000 0.220 159 A C 1.930 179.511 177.584 -0.004 0.000 1.159 159 A CA 1.374 53.408 52.037 -0.006 0.000 0.656 159 A CB -0.476 18.521 19.000 -0.005 0.000 0.800 159 A HN 0.497 nan 8.150 nan 0.000 0.453 160 L N -1.445 119.776 121.223 -0.003 0.000 2.567 160 L HA -0.002 4.335 4.340 -0.004 0.000 0.225 160 L C 2.297 179.170 176.870 0.005 0.000 1.119 160 L CA 0.658 55.501 54.840 0.006 0.000 0.871 160 L CB -0.384 41.675 42.059 -0.000 0.000 1.036 160 L HN 0.239 nan 8.230 nan 0.000 0.459 161 T N 0.659 115.204 114.554 -0.013 0.000 2.720 161 T HA -0.102 4.246 4.350 -0.004 0.000 0.268 161 T C -0.517 174.154 174.700 -0.047 0.000 1.037 161 T CA 1.402 63.477 62.100 -0.041 0.000 1.144 161 T CB -0.772 68.065 68.868 -0.052 0.000 0.864 161 T HN 0.206 nan 8.240 nan 0.000 0.444 162 P HA -0.122 nan 4.420 nan 0.000 0.214 162 P C 1.580 178.876 177.300 -0.007 0.000 1.163 162 P CA 1.294 64.376 63.100 -0.031 0.000 0.883 162 P CB -0.152 31.534 31.700 -0.025 0.000 0.788 163 E N -0.025 120.187 120.200 0.020 0.000 2.150 163 E HA -0.180 4.168 4.350 -0.004 0.000 0.193 163 E C 2.006 178.667 176.600 0.100 0.000 0.985 163 E CA 0.867 57.303 56.400 0.060 0.000 0.814 163 E CB -0.594 29.149 29.700 0.073 0.000 0.752 163 E HN 0.154 nan 8.360 nan 0.000 0.466 164 R N 0.484 121.026 120.500 0.072 0.000 2.092 164 R HA 0.013 4.351 4.340 -0.004 0.000 0.231 164 R C 2.512 178.756 176.300 -0.093 0.000 1.119 164 R CA 1.262 57.380 56.100 0.030 0.000 0.970 164 R CB -0.271 29.997 30.300 -0.053 0.000 0.864 164 R HN 0.242 nan 8.270 nan 0.000 0.440 165 L N 0.596 121.773 121.223 -0.077 0.000 2.109 165 L HA -0.142 4.196 4.340 -0.004 0.000 0.207 165 L C 2.602 179.494 176.870 0.037 0.000 1.086 165 L CA 1.235 56.047 54.840 -0.047 0.000 0.760 165 L CB -0.322 41.682 42.059 -0.091 0.000 0.910 165 L HN 0.151 nan 8.230 nan 0.000 0.437 166 K N 0.205 120.625 120.400 0.033 0.000 2.026 166 K HA -0.139 4.179 4.320 -0.004 0.000 0.208 166 K C 2.034 178.696 176.600 0.103 0.000 1.048 166 K CA 1.452 57.769 56.287 0.051 0.000 0.929 166 K CB -0.271 32.251 32.500 0.037 0.000 0.713 166 K HN 0.305 nan 8.250 nan 0.000 0.439 167 G N 0.097 108.997 108.800 0.167 0.000 2.402 167 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.216 167 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.216 167 G C 1.215 176.304 174.900 0.316 0.000 1.162 167 G CA 0.616 45.890 45.100 0.290 0.000 0.777 167 G HN 0.532 nan 8.290 nan 0.000 0.539 168 W N 1.199 122.445 121.300 -0.090 0.000 2.379 168 W HA 0.110 4.768 4.660 -0.003 0.000 0.307 168 W C 2.321 178.776 176.519 -0.106 0.000 1.200 168 W CA 0.933 58.141 57.345 -0.228 0.000 1.297 168 W CB -0.300 28.786 29.460 -0.623 0.000 1.140 168 W HN 0.099 nan 8.180 nan 0.000 0.507 169 L N 0.075 121.279 121.223 -0.032 0.000 2.131 169 L HA -0.235 4.103 4.340 -0.004 0.000 0.210 169 L C 2.481 179.254 176.870 -0.162 0.000 1.092 169 L CA 1.553 56.279 54.840 -0.190 0.000 0.759 169 L CB -1.028 41.074 42.059 0.071 0.000 0.903 169 L HN -0.138 nan 8.230 nan 0.000 0.435 170 S N -0.006 115.675 115.700 -0.031 0.000 2.402 170 S HA -0.132 4.336 4.470 -0.004 0.000 0.229 170 S C 1.807 176.386 174.600 -0.035 0.000 1.021 170 S CA 0.921 59.120 58.200 -0.003 0.000 0.974 170 S CB -0.200 63.033 63.200 0.056 0.000 0.800 170 S HN 0.267 nan 8.310 nan 0.000 0.484 171 L N 2.479 123.673 121.223 -0.048 0.000 2.056 171 L HA 0.118 4.456 4.340 -0.004 0.000 0.207 171 L C 1.675 178.459 176.870 -0.145 0.000 1.078 171 L CA 1.561 56.379 54.840 -0.036 0.000 0.749 171 L CB -0.481 41.623 42.059 0.074 0.000 0.901 171 L HN 0.486 nan 8.230 nan 0.000 0.433 172 I N -3.614 116.740 120.570 -0.359 0.000 3.812 172 I HA 0.307 4.475 4.170 -0.004 0.000 0.320 172 I C 1.940 177.931 176.117 -0.210 0.000 1.276 172 I CA 0.559 61.648 61.300 -0.351 0.000 1.164 172 I CB -0.555 36.958 38.000 -0.812 0.000 1.009 172 I HN 0.111 nan 8.210 nan 0.000 0.431 173 A N 1.861 124.577 122.820 -0.173 0.000 1.902 173 A HA -0.004 4.314 4.320 -0.004 0.000 0.217 173 A C 2.611 180.169 177.584 -0.042 0.000 1.181 173 A CA 1.792 53.763 52.037 -0.110 0.000 0.623 173 A CB -0.744 18.216 19.000 -0.066 0.000 0.818 173 A HN 0.587 nan 8.150 nan 0.000 0.443 174 A N 0.574 123.384 122.820 -0.016 0.000 1.851 174 A HA -0.247 4.071 4.320 -0.004 0.000 0.216 174 A C 1.799 179.389 177.584 0.009 0.000 1.195 174 A CA 1.904 53.941 52.037 -0.000 0.000 0.622 174 A CB -0.802 18.207 19.000 0.015 0.000 0.831 174 A HN 0.528 nan 8.150 nan 0.000 0.444 175 D N -0.928 119.514 120.400 0.071 0.000 2.123 175 D HA -0.143 4.495 4.640 -0.004 0.000 0.196 175 D C 1.460 177.716 176.300 -0.073 0.000 0.992 175 D CA 1.329 55.385 54.000 0.093 0.000 0.833 175 D CB -0.362 40.573 40.800 0.226 0.000 0.954 175 D HN 0.491 nan 8.370 nan 0.000 0.455 176 F N 0.007 119.780 119.950 -0.295 0.000 2.743 176 F HA 0.249 4.774 4.527 -0.003 0.000 0.297 176 F C 1.703 177.164 175.800 -0.566 0.000 1.131 176 F CA 0.316 57.974 58.000 -0.570 0.000 1.426 176 F CB -0.059 38.676 39.000 -0.441 0.000 1.116 176 F HN -0.032 nan 8.300 nan 0.000 0.583 177 G N 1.753 110.434 108.800 -0.200 0.000 2.298 177 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.287 177 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.287 177 G C -0.197 174.607 174.900 -0.160 0.000 1.075 177 G CA -0.118 44.876 45.100 -0.177 0.000 0.960 177 G HN 0.285 nan 8.290 nan 0.000 0.502 178 L N -0.935 120.198 121.223 -0.151 0.000 2.344 178 L HA 0.767 5.105 4.340 -0.004 0.000 0.272 178 L C 0.343 177.216 176.870 0.006 0.000 1.035 178 L CA -1.339 53.397 54.840 -0.173 0.000 0.807 178 L CB 2.141 43.963 42.059 -0.395 0.000 1.237 178 L HN -0.016 nan 8.230 nan 0.000 0.442 179 V N 3.435 123.439 119.914 0.150 0.000 2.447 179 V HA 0.290 4.408 4.120 -0.004 0.000 0.292 179 V C -0.039 176.199 176.094 0.241 0.000 1.021 179 V CA -0.628 61.763 62.300 0.151 0.000 0.850 179 V CB 1.622 33.500 31.823 0.091 0.000 1.005 179 V HN 0.421 nan 8.190 nan 0.000 0.426 180 L N 5.672 126.996 121.223 0.169 0.000 2.439 180 L HA 0.393 4.731 4.340 -0.004 0.000 0.269 180 L C -1.775 175.075 176.870 -0.034 0.000 1.179 180 L CA -0.920 53.954 54.840 0.057 0.000 0.828 180 L CB 0.580 42.666 42.059 0.046 0.000 1.106 180 L HN 0.443 nan 8.230 nan 0.000 0.467 181 P HA 0.225 nan 4.420 nan 0.000 0.272 181 P C -0.423 176.838 177.300 -0.064 0.000 1.223 181 P CA -0.348 62.688 63.100 -0.106 0.000 0.784 181 P CB 0.671 32.274 31.700 -0.163 0.000 0.923 182 A N 0.000 122.793 122.820 -0.045 0.000 2.254 182 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 182 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 182 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486