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 3i87_1_A DATA FIRST_RESID 2 DATA SEQUENCE PALDLIRPSV TAMRVIASVN ADFARELKLP PHIRSLGLIS ADSDDVTYIA DATA SEQUENCE ADEATKQAMV EVVXXXXXXA GAAHGPSPTA GEVLIMLGGP NPAEVRAGLD DATA SEQUENCE AMIAHIENGA AFQWANDAQD TAFLAHVVSR TGSYLSSTAG ITLGDPMAYL DATA SEQUENCE VAPPLEATYG IDAALKSADV QLATYVPPPX ETNYSAAFLT GSQAACKAAC DATA SEQUENCE NAFTDAVLEI ARNPIQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.388 177.300 0.147 0.000 1.155 2 P CA 0.000 63.122 63.100 0.037 0.000 0.800 2 P CB 0.000 31.730 31.700 0.049 0.000 0.726 3 A N 0.121 123.031 122.820 0.150 0.000 2.540 3 A HA 0.443 4.767 4.320 0.007 0.000 0.239 3 A C 0.967 178.697 177.584 0.243 0.000 1.061 3 A CA 1.001 53.175 52.037 0.228 0.000 0.758 3 A CB -0.747 18.354 19.000 0.168 0.000 0.991 3 A HN 0.769 nan 8.150 nan 0.000 0.502 4 L N -0.439 120.973 121.223 0.315 0.000 5.081 4 L HA -0.208 4.136 4.340 0.007 0.000 0.423 4 L C -0.117 176.856 176.870 0.171 0.000 1.019 4 L CA 0.731 55.722 54.840 0.252 0.000 1.223 4 L CB -1.699 40.489 42.059 0.215 0.000 1.940 4 L HN 0.715 nan 8.230 nan 0.000 0.675 5 D N 1.239 121.775 120.400 0.226 0.000 2.372 5 D HA 0.434 5.078 4.640 0.007 0.000 0.243 5 D C 0.444 176.805 176.300 0.103 0.000 1.121 5 D CA -0.087 54.030 54.000 0.195 0.000 0.898 5 D CB 0.935 41.902 40.800 0.278 0.000 1.202 5 D HN 0.120 nan 8.370 nan 0.000 0.428 6 L N 2.106 123.346 121.223 0.029 0.000 2.397 6 L HA 0.296 4.640 4.340 0.007 0.000 0.271 6 L C 0.573 177.379 176.870 -0.108 0.000 1.148 6 L CA -0.440 54.355 54.840 -0.076 0.000 0.825 6 L CB 0.494 42.523 42.059 -0.051 0.000 1.117 6 L HN 0.149 nan 8.230 nan 0.000 0.456 7 I N 2.700 123.123 120.570 -0.245 0.000 2.353 7 I HA 0.297 4.471 4.170 0.007 0.000 0.293 7 I C 0.054 176.093 176.117 -0.130 0.000 0.992 7 I CA -0.451 60.707 61.300 -0.236 0.000 1.268 7 I CB 1.354 39.081 38.000 -0.456 0.000 1.387 7 I HN 0.491 nan 8.210 nan 0.000 0.478 8 R N 7.500 127.955 120.500 -0.075 0.000 2.310 8 R HA 0.485 4.829 4.340 0.007 0.000 0.324 8 R C -2.347 173.917 176.300 -0.060 0.000 0.955 8 R CA -1.489 54.576 56.100 -0.058 0.000 0.830 8 R CB 0.951 31.232 30.300 -0.031 0.000 1.154 8 R HN 0.351 nan 8.270 nan 0.000 0.458 9 P HA 0.344 nan 4.420 nan 0.000 0.282 9 P C -1.142 176.127 177.300 -0.052 0.000 1.287 9 P CA -0.574 62.483 63.100 -0.072 0.000 0.792 9 P CB 1.194 32.844 31.700 -0.083 0.000 1.163 10 S N -1.638 114.033 115.700 -0.049 0.000 2.570 10 S HA 0.475 4.949 4.470 0.007 0.000 0.286 10 S C -0.524 174.055 174.600 -0.035 0.000 1.099 10 S CA -0.825 57.353 58.200 -0.036 0.000 0.913 10 S CB 0.967 64.150 63.200 -0.028 0.000 1.085 10 S HN 0.176 nan 8.310 nan 0.000 0.480 11 V N 2.933 122.831 119.914 -0.026 0.000 2.488 11 V HA 0.309 4.434 4.120 0.007 0.000 0.277 11 V C 1.695 177.778 176.094 -0.018 0.000 1.046 11 V CA 0.309 62.596 62.300 -0.022 0.000 0.986 11 V CB 0.537 32.351 31.823 -0.016 0.000 0.989 11 V HN 1.197 nan 8.190 nan 0.000 0.475 12 T N 1.459 116.003 114.554 -0.017 0.000 3.033 12 T HA 0.519 4.873 4.350 0.007 0.000 0.248 12 T C 0.519 175.214 174.700 -0.008 0.000 1.040 12 T CA 0.570 62.662 62.100 -0.013 0.000 1.133 12 T CB 0.425 69.284 68.868 -0.015 0.000 0.895 12 T HN 1.070 nan 8.240 nan 0.000 0.465 13 A N 0.305 123.121 122.820 -0.007 0.000 2.608 13 A HA 0.757 5.081 4.320 0.007 0.000 0.292 13 A C -1.461 176.121 177.584 -0.002 0.000 1.066 13 A CA -0.935 51.100 52.037 -0.003 0.000 0.676 13 A CB 1.544 20.544 19.000 -0.001 0.000 1.277 13 A HN 0.444 nan 8.150 nan 0.000 0.413 14 M N 1.403 121.002 119.600 -0.000 0.000 2.365 14 M HA 0.628 5.112 4.480 0.007 0.000 0.287 14 M C -1.789 174.513 176.300 0.002 0.000 1.154 14 M CA -0.457 54.843 55.300 0.000 0.000 0.941 14 M CB 1.743 34.342 32.600 -0.002 0.000 1.704 14 M HN 0.784 nan 8.290 nan 0.000 0.479 15 R N 2.211 122.713 120.500 0.004 0.000 2.707 15 R HA 0.764 5.108 4.340 0.007 0.000 0.272 15 R C -1.936 174.368 176.300 0.006 0.000 1.011 15 R CA -0.747 55.357 56.100 0.007 0.000 0.893 15 R CB 2.526 32.833 30.300 0.012 0.000 1.233 15 R HN 0.551 nan 8.270 nan 0.000 0.464 16 V N 3.176 123.094 119.914 0.007 0.000 2.540 16 V HA 0.531 4.655 4.120 0.007 0.000 0.302 16 V C 0.181 176.282 176.094 0.011 0.000 1.035 16 V CA -0.721 61.582 62.300 0.005 0.000 0.873 16 V CB 2.125 33.949 31.823 0.002 0.000 0.992 16 V HN 0.530 nan 8.190 nan 0.000 0.428 17 I N 3.929 124.507 120.570 0.013 0.000 2.306 17 I HA 0.333 4.507 4.170 0.007 0.000 0.288 17 I C 1.375 177.498 176.117 0.010 0.000 1.036 17 I CA -0.293 61.020 61.300 0.021 0.000 1.221 17 I CB 1.585 39.609 38.000 0.040 0.000 1.385 17 I HN 0.775 nan 8.210 nan 0.000 0.472 18 A N 4.232 127.058 122.820 0.010 0.000 1.969 18 A HA -0.055 4.269 4.320 0.007 0.000 0.218 18 A C 1.183 178.769 177.584 0.004 0.000 1.169 18 A CA 1.107 53.147 52.037 0.005 0.000 0.635 18 A CB 0.055 19.058 19.000 0.006 0.000 0.810 18 A HN 0.569 nan 8.150 nan 0.000 0.445 19 S N -0.564 115.142 115.700 0.011 0.000 2.737 19 S HA 0.463 4.937 4.470 0.007 0.000 0.269 19 S C -0.845 173.770 174.600 0.025 0.000 1.150 19 S CA -0.625 57.582 58.200 0.011 0.000 1.077 19 S CB 0.933 64.139 63.200 0.011 0.000 1.075 19 S HN 0.234 nan 8.310 nan 0.000 0.476 20 V N 5.845 125.771 119.914 0.021 0.000 2.572 20 V HA 0.210 4.334 4.120 0.007 0.000 0.291 20 V C 1.234 177.370 176.094 0.070 0.000 1.039 20 V CA -0.611 61.720 62.300 0.051 0.000 1.055 20 V CB 0.679 32.499 31.823 -0.004 0.000 0.969 20 V HN 0.906 nan 8.190 nan 0.000 0.482 21 N N 3.356 122.130 118.700 0.124 0.000 2.356 21 N HA -0.025 4.719 4.740 0.007 0.000 0.252 21 N C 1.167 176.741 175.510 0.107 0.000 1.241 21 N CA 0.494 53.608 53.050 0.108 0.000 0.861 21 N CB 1.337 39.894 38.487 0.116 0.000 1.075 21 N HN 0.800 nan 8.380 nan 0.000 0.461 22 A N 3.636 126.495 122.820 0.065 0.000 1.877 22 A HA -0.219 4.106 4.320 0.007 0.000 0.216 22 A C 1.812 179.434 177.584 0.064 0.000 1.186 22 A CA 1.968 54.033 52.037 0.048 0.000 0.620 22 A CB -0.622 18.396 19.000 0.030 0.000 0.822 22 A HN 0.887 nan 8.150 nan 0.000 0.443 23 D N -1.616 118.831 120.400 0.078 0.000 2.117 23 D HA -0.156 4.488 4.640 0.007 0.000 0.197 23 D C 1.606 178.007 176.300 0.167 0.000 0.987 23 D CA 1.151 55.204 54.000 0.089 0.000 0.829 23 D CB -0.259 40.579 40.800 0.063 0.000 0.961 23 D HN 0.283 nan 8.370 nan 0.000 0.460 24 F N 1.055 120.999 119.950 -0.010 0.000 2.186 24 F HA 0.094 4.626 4.527 0.008 0.000 0.299 24 F C 2.211 178.002 175.800 -0.015 0.000 1.090 24 F CA 1.085 59.078 58.000 -0.012 0.000 1.307 24 F CB -0.930 38.063 39.000 -0.012 0.000 1.019 24 F HN 0.021 nan 8.300 nan 0.000 0.489 25 A N 0.537 123.377 122.820 0.033 0.000 1.908 25 A HA -0.215 4.109 4.320 0.007 0.000 0.218 25 A C 2.418 179.965 177.584 -0.061 0.000 1.181 25 A CA 1.754 53.743 52.037 -0.080 0.000 0.627 25 A CB -0.666 18.310 19.000 -0.040 0.000 0.818 25 A HN 0.414 nan 8.150 nan 0.000 0.445 26 R N -0.588 119.910 120.500 -0.003 0.000 2.075 26 R HA -0.083 4.261 4.340 0.007 0.000 0.232 26 R C 2.016 178.317 176.300 0.001 0.000 1.126 26 R CA 1.282 57.382 56.100 0.000 0.000 0.963 26 R CB -0.274 30.038 30.300 0.020 0.000 0.858 26 R HN 0.504 nan 8.270 nan 0.000 0.435 27 E N 0.835 121.055 120.200 0.033 0.000 2.150 27 E HA -0.127 4.227 4.350 0.007 0.000 0.193 27 E C 1.942 178.531 176.600 -0.018 0.000 0.985 27 E CA 0.924 57.352 56.400 0.047 0.000 0.814 27 E CB 0.018 29.808 29.700 0.150 0.000 0.752 27 E HN 0.360 nan 8.360 nan 0.000 0.466 28 L N 0.283 121.436 121.223 -0.117 0.000 2.554 28 L HA 0.027 4.371 4.340 0.007 0.000 0.226 28 L C 0.379 177.178 176.870 -0.118 0.000 1.137 28 L CA 0.196 54.927 54.840 -0.181 0.000 0.863 28 L CB -0.205 41.632 42.059 -0.370 0.000 0.985 28 L HN -0.008 nan 8.230 nan 0.000 0.451 29 K N 0.759 121.111 120.400 -0.081 0.000 3.150 29 K HA -0.176 4.148 4.320 0.007 0.000 0.267 29 K C -0.402 176.155 176.600 -0.073 0.000 1.028 29 K CA 0.277 56.530 56.287 -0.057 0.000 0.753 29 K CB -1.882 30.596 32.500 -0.037 0.000 1.288 29 K HN 0.287 nan 8.250 nan 0.000 0.473 30 L N 1.246 122.410 121.223 -0.098 0.000 2.380 30 L HA 0.242 4.586 4.340 0.007 0.000 0.273 30 L C -1.389 175.419 176.870 -0.102 0.000 1.138 30 L CA -2.020 52.747 54.840 -0.121 0.000 0.832 30 L CB 0.015 41.983 42.059 -0.150 0.000 1.124 30 L HN -0.046 nan 8.230 nan 0.000 0.454 31 P HA 0.093 nan 4.420 nan 0.000 0.270 31 P C -1.978 175.260 177.300 -0.105 0.000 1.223 31 P CA -1.196 61.856 63.100 -0.079 0.000 0.785 31 P CB -0.065 31.603 31.700 -0.053 0.000 0.923 32 P HA -0.208 nan 4.420 nan 0.000 0.218 32 P C 1.241 178.550 177.300 0.014 0.000 1.148 32 P CA 1.670 64.775 63.100 0.009 0.000 0.822 32 P CB -0.441 31.287 31.700 0.046 0.000 0.784 33 H N -1.199 117.863 119.070 -0.014 0.000 2.529 33 H HA 0.053 4.608 4.556 -0.002 0.000 0.277 33 H C 0.535 175.853 175.328 -0.017 0.000 0.999 33 H CA 0.088 56.128 56.048 -0.013 0.000 1.256 33 H CB -0.413 29.341 29.762 -0.012 0.000 1.402 33 H HN 0.046 nan 8.280 nan 0.000 0.566 34 I N 3.393 123.666 120.570 -0.494 0.000 2.294 34 I HA 0.081 4.255 4.170 0.007 0.000 0.295 34 I C 0.861 176.879 176.117 -0.165 0.000 1.098 34 I CA 0.068 61.161 61.300 -0.345 0.000 1.277 34 I CB 1.070 38.843 38.000 -0.378 0.000 1.434 34 I HN 0.220 nan 8.210 nan 0.000 0.498 35 R N 2.777 123.219 120.500 -0.097 0.000 2.167 35 R HA 0.222 4.567 4.340 0.007 0.000 0.201 35 R C 0.442 176.713 176.300 -0.047 0.000 1.024 35 R CA 0.298 56.365 56.100 -0.055 0.000 1.053 35 R CB 0.192 30.477 30.300 -0.025 0.000 0.987 35 R HN 0.403 nan 8.270 nan 0.000 0.493 36 S N 0.692 116.363 115.700 -0.049 0.000 2.664 36 S HA 0.606 5.080 4.470 0.007 0.000 0.304 36 S C -1.035 173.534 174.600 -0.051 0.000 1.099 36 S CA -0.580 57.598 58.200 -0.036 0.000 1.003 36 S CB 2.054 65.241 63.200 -0.022 0.000 1.092 36 S HN -0.004 nan 8.310 nan 0.000 0.525 37 L N 1.424 122.623 121.223 -0.039 0.000 2.470 37 L HA 0.673 5.017 4.340 0.007 0.000 0.268 37 L C -0.149 176.704 176.870 -0.029 0.000 0.964 37 L CA 0.028 54.839 54.840 -0.049 0.000 0.839 37 L CB 1.445 43.468 42.059 -0.059 0.000 1.276 37 L HN 0.816 nan 8.230 nan 0.000 0.403 38 G N 5.200 113.980 108.800 -0.034 0.000 2.343 38 G HA2 0.624 4.588 3.960 0.007 0.000 0.319 38 G HA3 0.624 4.588 3.960 0.007 0.000 0.319 38 G C -1.251 173.635 174.900 -0.023 0.000 1.126 38 G CA -0.456 44.630 45.100 -0.023 0.000 0.889 38 G HN 0.497 nan 8.290 nan 0.000 0.457 39 L N 2.861 124.078 121.223 -0.010 0.000 2.333 39 L HA 0.632 4.976 4.340 0.007 0.000 0.280 39 L C -0.458 176.410 176.870 -0.003 0.000 1.004 39 L CA -0.776 54.061 54.840 -0.004 0.000 0.820 39 L CB 1.964 44.030 42.059 0.011 0.000 1.247 39 L HN 0.424 nan 8.230 nan 0.000 0.416 40 I N 2.650 123.216 120.570 -0.005 0.000 2.619 40 I HA 0.497 4.671 4.170 0.007 0.000 0.292 40 I C -0.592 175.524 176.117 -0.001 0.000 1.100 40 I CA -0.011 61.286 61.300 -0.004 0.000 1.043 40 I CB 2.203 40.199 38.000 -0.008 0.000 1.239 40 I HN 0.726 nan 8.210 nan 0.000 0.420 41 S N 6.020 121.718 115.700 -0.003 0.000 2.513 41 S HA 0.980 5.455 4.470 0.007 0.000 0.299 41 S C -0.669 173.922 174.600 -0.015 0.000 1.087 41 S CA -0.481 57.716 58.200 -0.005 0.000 1.012 41 S CB 2.043 65.242 63.200 -0.001 0.000 1.044 41 S HN 0.927 nan 8.310 nan 0.000 0.485 42 A N 1.320 124.125 122.820 -0.026 0.000 2.530 42 A HA 0.757 5.081 4.320 0.007 0.000 0.288 42 A C -0.489 177.062 177.584 -0.056 0.000 1.172 42 A CA -0.524 51.488 52.037 -0.042 0.000 0.733 42 A CB 1.057 20.026 19.000 -0.051 0.000 1.320 42 A HN 0.878 nan 8.150 nan 0.000 0.419 43 D N -0.351 120.008 120.400 -0.069 0.000 2.388 43 D HA 0.251 4.895 4.640 0.007 0.000 0.221 43 D C 0.113 176.337 176.300 -0.127 0.000 1.133 43 D CA 0.371 54.322 54.000 -0.081 0.000 0.831 43 D CB 0.405 41.166 40.800 -0.066 0.000 0.962 43 D HN 0.319 nan 8.370 nan 0.000 0.502 44 S N -0.726 114.886 115.700 -0.146 0.000 2.536 44 S HA 0.348 4.822 4.470 0.007 0.000 0.287 44 S C 0.014 174.471 174.600 -0.239 0.000 1.101 44 S CA -0.632 57.446 58.200 -0.202 0.000 0.950 44 S CB 1.796 64.895 63.200 -0.169 0.000 1.056 44 S HN -0.111 nan 8.310 nan 0.000 0.481 45 D N 2.177 122.407 120.400 -0.284 0.000 2.178 45 D HA -0.006 4.638 4.640 0.007 0.000 0.217 45 D C 0.975 176.805 176.300 -0.784 0.000 0.992 45 D CA 1.022 54.727 54.000 -0.493 0.000 0.895 45 D CB -0.147 40.487 40.800 -0.276 0.000 1.031 45 D HN 0.675 nan 8.370 nan 0.000 0.453 46 D N 0.623 120.871 120.400 -0.253 0.000 2.183 46 D HA -0.059 4.585 4.640 0.007 0.000 0.203 46 D C 2.248 178.420 176.300 -0.213 0.000 0.969 46 D CA 0.349 54.293 54.000 -0.093 0.000 0.842 46 D CB 0.385 41.317 40.800 0.220 0.000 0.957 46 D HN -0.015 nan 8.370 nan 0.000 0.484 47 V N 1.472 121.298 119.914 -0.147 0.000 2.343 47 V HA -0.209 3.916 4.120 0.007 0.000 0.247 47 V C 2.551 178.566 176.094 -0.132 0.000 1.051 47 V CA 1.720 63.916 62.300 -0.173 0.000 1.036 47 V CB -0.673 31.092 31.823 -0.096 0.000 0.654 47 V HN 0.206 nan 8.190 nan 0.000 0.451 48 T N -0.743 113.721 114.554 -0.150 0.000 2.746 48 T HA -0.180 4.174 4.350 0.007 0.000 0.267 48 T C 1.805 176.552 174.700 0.078 0.000 1.039 48 T CA 1.729 63.783 62.100 -0.076 0.000 1.142 48 T CB -0.350 68.447 68.868 -0.119 0.000 0.866 48 T HN 0.445 nan 8.240 nan 0.000 0.444 49 Y N 1.073 121.439 120.300 0.109 0.000 2.181 49 Y HA 0.072 4.626 4.550 0.007 0.000 0.288 49 Y C 2.219 178.244 175.900 0.208 0.000 1.146 49 Y CA -0.395 57.864 58.100 0.265 0.000 1.164 49 Y CB -1.050 37.617 38.460 0.346 0.000 0.982 49 Y HN 0.237 nan 8.280 nan 0.000 0.515 50 I N -0.396 120.266 120.570 0.153 0.000 2.252 50 I HA -0.274 3.900 4.170 0.007 0.000 0.245 50 I C 2.558 178.671 176.117 -0.006 0.000 1.102 50 I CA 1.139 62.443 61.300 0.006 0.000 1.385 50 I CB -0.596 37.267 38.000 -0.227 0.000 1.064 50 I HN 0.136 nan 8.210 nan 0.000 0.414 51 A N 0.803 123.616 122.820 -0.012 0.000 1.933 51 A HA -0.183 4.141 4.320 0.007 0.000 0.218 51 A C 2.542 180.118 177.584 -0.014 0.000 1.175 51 A CA 1.890 53.913 52.037 -0.024 0.000 0.628 51 A CB -0.792 18.221 19.000 0.022 0.000 0.814 51 A HN 0.434 nan 8.150 nan 0.000 0.444 52 A N -0.064 122.788 122.820 0.053 0.000 1.877 52 A HA -0.199 4.125 4.320 0.007 0.000 0.216 52 A C 1.852 179.456 177.584 0.033 0.000 1.186 52 A CA 2.160 54.202 52.037 0.007 0.000 0.620 52 A CB -0.737 18.226 19.000 -0.061 0.000 0.822 52 A HN 0.554 nan 8.150 nan 0.000 0.443 53 D N -0.861 119.647 120.400 0.180 0.000 2.117 53 D HA -0.177 4.467 4.640 0.007 0.000 0.197 53 D C 1.891 178.203 176.300 0.021 0.000 0.987 53 D CA 1.575 55.678 54.000 0.171 0.000 0.829 53 D CB -0.094 40.815 40.800 0.182 0.000 0.961 53 D HN 0.443 nan 8.370 nan 0.000 0.460 54 E N -0.308 119.850 120.200 -0.069 0.000 2.110 54 E HA -0.072 4.282 4.350 0.007 0.000 0.193 54 E C 1.891 178.418 176.600 -0.121 0.000 0.988 54 E CA 1.208 57.497 56.400 -0.184 0.000 0.804 54 E CB -0.438 28.955 29.700 -0.512 0.000 0.745 54 E HN 0.334 nan 8.360 nan 0.000 0.458 55 A N -0.170 122.603 122.820 -0.079 0.000 1.972 55 A HA -0.201 4.123 4.320 0.007 0.000 0.219 55 A C 2.395 179.965 177.584 -0.023 0.000 1.169 55 A CA 2.264 54.279 52.037 -0.038 0.000 0.635 55 A CB -1.262 17.720 19.000 -0.031 0.000 0.810 55 A HN 0.479 nan 8.150 nan 0.000 0.446 56 T N -2.176 112.369 114.554 -0.016 0.000 2.962 56 T HA -0.075 4.279 4.350 0.007 0.000 0.270 56 T C 1.673 176.374 174.700 0.001 0.000 1.088 56 T CA 1.558 63.658 62.100 -0.001 0.000 1.127 56 T CB -0.252 68.629 68.868 0.021 0.000 0.883 56 T HN 0.571 nan 8.240 nan 0.000 0.493 57 K N 0.686 121.082 120.400 -0.007 0.000 2.186 57 K HA 0.107 4.431 4.320 0.007 0.000 0.202 57 K C 2.618 179.218 176.600 -0.001 0.000 1.052 57 K CA 0.812 57.096 56.287 -0.005 0.000 0.965 57 K CB 0.012 32.505 32.500 -0.012 0.000 0.746 57 K HN 0.472 nan 8.250 nan 0.000 0.457 58 Q N -0.131 119.667 119.800 -0.002 0.000 2.398 58 Q HA 0.146 4.490 4.340 0.007 0.000 0.204 58 Q C 0.252 176.257 176.000 0.010 0.000 0.932 58 Q CA 0.182 55.990 55.803 0.010 0.000 0.916 58 Q CB 0.778 29.529 28.738 0.021 0.000 1.024 58 Q HN 0.143 nan 8.270 nan 0.000 0.504 59 A N 0.254 123.077 122.820 0.005 0.000 2.569 59 A HA 0.596 4.920 4.320 0.007 0.000 0.290 59 A C -0.893 176.696 177.584 0.008 0.000 1.136 59 A CA -0.776 51.265 52.037 0.006 0.000 0.710 59 A CB 0.998 20.000 19.000 0.004 0.000 1.303 59 A HN 0.134 nan 8.150 nan 0.000 0.413 60 M N 2.096 121.703 119.600 0.012 0.000 3.436 60 M HA 0.318 4.802 4.480 0.007 0.000 0.240 60 M C -0.337 175.978 176.300 0.025 0.000 1.469 60 M CA -0.004 55.309 55.300 0.022 0.000 1.622 60 M CB -0.888 31.728 32.600 0.027 0.000 1.098 60 M HN 0.582 nan 8.290 nan 0.000 0.568 61 V N -0.940 118.983 119.914 0.015 0.000 3.078 61 V HA 0.817 4.942 4.120 0.007 0.000 0.311 61 V C -0.948 175.146 176.094 -0.000 0.000 1.138 61 V CA -0.878 61.423 62.300 0.001 0.000 1.007 61 V CB 2.340 34.151 31.823 -0.020 0.000 1.045 61 V HN 0.642 nan 8.190 nan 0.000 0.432 62 E N 1.030 121.219 120.200 -0.018 0.000 2.393 62 E HA 0.681 5.035 4.350 0.007 0.000 0.273 62 E C -1.634 174.914 176.600 -0.087 0.000 0.918 62 E CA -1.033 55.350 56.400 -0.029 0.000 0.773 62 E CB 2.516 32.224 29.700 0.012 0.000 1.275 62 E HN 0.526 nan 8.360 nan 0.000 0.451 63 V N 2.343 122.174 119.914 -0.139 0.000 2.427 63 V HA 0.082 4.206 4.120 0.007 0.000 0.268 63 V C 0.564 176.573 176.094 -0.142 0.000 1.046 63 V CA -0.395 61.763 62.300 -0.236 0.000 0.970 63 V CB 0.717 32.194 31.823 -0.578 0.000 1.001 63 V HN 0.514 nan 8.190 nan 0.000 0.476 72 G N 0.830 109.625 108.800 -0.008 0.000 3.882 72 G HA2 0.622 4.586 3.960 0.007 0.000 0.283 72 G HA3 0.622 4.586 3.960 0.007 0.000 0.283 72 G C 0.253 175.159 174.900 0.009 0.000 1.283 72 G CA 1.282 46.392 45.100 0.017 0.000 1.402 72 G HN 1.125 nan 8.290 nan 0.000 0.618 73 A N 0.187 122.989 122.820 -0.031 0.000 2.452 73 A HA 0.928 5.252 4.320 0.007 0.000 0.285 73 A C 0.613 178.081 177.584 -0.194 0.000 1.209 73 A CA -0.105 51.864 52.037 -0.113 0.000 0.940 73 A CB 0.539 19.431 19.000 -0.180 0.000 1.440 73 A HN 1.007 nan 8.150 nan 0.000 0.480 74 A N -0.045 122.714 122.820 -0.102 0.000 2.388 74 A HA 0.582 4.906 4.320 0.007 0.000 0.257 74 A C -0.230 177.227 177.584 -0.213 0.000 1.095 74 A CA -0.063 51.938 52.037 -0.060 0.000 0.791 74 A CB -0.178 18.840 19.000 0.029 0.000 1.029 74 A HN 0.758 nan 8.150 nan 0.000 0.489 75 H N 0.088 119.287 119.070 0.215 0.000 2.821 75 H HA 0.715 5.275 4.556 0.007 0.000 0.373 75 H C 0.310 175.712 175.328 0.124 0.000 1.165 75 H CA 0.288 56.476 56.048 0.234 0.000 1.154 75 H CB 2.128 32.070 29.762 0.300 0.000 1.765 75 H HN 1.349 nan 8.280 nan 0.000 0.549 76 G N 1.615 110.463 108.800 0.080 0.000 2.359 76 G HA2 0.033 3.997 3.960 0.007 0.000 0.314 76 G HA3 0.033 3.997 3.960 0.007 0.000 0.314 76 G C -3.384 170.920 174.900 -0.993 0.000 1.364 76 G CA -1.012 43.753 45.100 -0.559 0.000 0.978 76 G HN 0.355 nan 8.290 nan 0.000 0.615 77 P HA 0.470 nan 4.420 nan 0.000 0.282 77 P C 0.384 177.279 177.300 -0.675 0.000 1.287 77 P CA -0.166 62.030 63.100 -1.506 0.000 0.792 77 P CB 1.157 31.953 31.700 -1.506 0.000 1.163 78 S N -0.658 114.753 115.700 -0.481 0.000 2.601 78 S HA 0.531 5.005 4.470 0.007 0.000 0.271 78 S C -2.218 172.275 174.600 -0.178 0.000 1.305 78 S CA -0.946 57.099 58.200 -0.257 0.000 1.022 78 S CB -0.743 62.348 63.200 -0.182 0.000 0.940 78 S HN 0.308 nan 8.310 nan 0.000 0.525 79 P HA 0.348 nan 4.420 nan 0.000 0.282 79 P C -0.130 177.122 177.300 -0.080 0.000 1.249 79 P CA -0.476 62.578 63.100 -0.076 0.000 0.806 79 P CB 0.727 32.410 31.700 -0.029 0.000 0.984 80 T N -1.893 112.612 114.554 -0.082 0.000 2.902 80 T HA 0.517 4.871 4.350 0.007 0.000 0.280 80 T C 1.352 176.035 174.700 -0.028 0.000 0.992 80 T CA -0.231 61.831 62.100 -0.064 0.000 1.015 80 T CB 1.014 69.836 68.868 -0.077 0.000 1.044 80 T HN 0.320 nan 8.240 nan 0.000 0.520 81 A N 1.289 124.102 122.820 -0.011 0.000 1.908 81 A HA 0.392 4.716 4.320 0.007 0.000 0.218 81 A C 1.364 178.948 177.584 -0.001 0.000 1.181 81 A CA 1.385 53.423 52.037 0.002 0.000 0.627 81 A CB -1.175 17.832 19.000 0.013 0.000 0.818 81 A HN 1.247 nan 8.150 nan 0.000 0.445 82 G N -1.635 107.162 108.800 -0.004 0.000 3.166 82 G HA2 0.509 4.473 3.960 0.007 0.000 0.267 82 G HA3 0.509 4.473 3.960 0.007 0.000 0.267 82 G C -1.191 173.704 174.900 -0.008 0.000 1.256 82 G CA -0.613 44.486 45.100 -0.002 0.000 0.859 82 G HN 0.235 nan 8.290 nan 0.000 0.590 83 E N -0.348 119.851 120.200 -0.001 0.000 2.316 83 E HA 0.364 4.719 4.350 0.007 0.000 0.275 83 E C -0.628 175.974 176.600 0.003 0.000 1.029 83 E CA -0.203 56.195 56.400 -0.002 0.000 0.871 83 E CB 1.932 31.635 29.700 0.005 0.000 1.022 83 E HN 0.086 nan 8.360 nan 0.000 0.418 84 V N 5.336 125.246 119.914 -0.007 0.000 2.334 84 V HA 0.123 4.247 4.120 0.007 0.000 0.267 84 V C -0.248 175.861 176.094 0.026 0.000 1.040 84 V CA -0.500 61.806 62.300 0.011 0.000 0.866 84 V CB 0.528 32.327 31.823 -0.041 0.000 1.019 84 V HN 0.444 nan 8.190 nan 0.000 0.468 85 L N 6.985 128.236 121.223 0.047 0.000 2.289 85 L HA 0.622 4.966 4.340 0.007 0.000 0.285 85 L C -0.487 176.411 176.870 0.047 0.000 1.049 85 L CA 0.170 55.032 54.840 0.037 0.000 0.804 85 L CB 1.115 43.192 42.059 0.031 0.000 1.195 85 L HN 0.373 nan 8.230 nan 0.000 0.428 86 I N 5.748 126.330 120.570 0.020 0.000 2.509 86 I HA 0.384 4.558 4.170 0.007 0.000 0.293 86 I C -0.443 175.650 176.117 -0.040 0.000 1.020 86 I CA -0.493 60.798 61.300 -0.015 0.000 1.088 86 I CB 1.887 39.871 38.000 -0.026 0.000 1.267 86 I HN 0.657 nan 8.210 nan 0.000 0.430 87 M N 7.020 126.579 119.600 -0.068 0.000 2.066 87 M HA 0.456 4.940 4.480 0.007 0.000 0.340 87 M C -0.751 175.489 176.300 -0.100 0.000 1.053 87 M CA -0.487 54.769 55.300 -0.074 0.000 0.983 87 M CB 1.453 34.006 32.600 -0.079 0.000 1.520 87 M HN 0.257 nan 8.290 nan 0.000 0.428 88 L N 3.058 124.231 121.223 -0.084 0.000 2.264 88 L HA 0.591 4.935 4.340 0.007 0.000 0.289 88 L C 0.639 177.463 176.870 -0.078 0.000 1.044 88 L CA -0.548 54.241 54.840 -0.085 0.000 0.807 88 L CB 1.139 43.159 42.059 -0.065 0.000 1.192 88 L HN 0.778 nan 8.230 nan 0.000 0.425 89 G N 1.783 110.531 108.800 -0.087 0.000 2.356 89 G HA2 0.677 4.641 3.960 0.007 0.000 0.322 89 G HA3 0.677 4.641 3.960 0.007 0.000 0.322 89 G C -0.351 174.504 174.900 -0.074 0.000 1.125 89 G CA -0.286 44.756 45.100 -0.095 0.000 0.885 89 G HN 0.747 nan 8.290 nan 0.000 0.467 90 G N 1.348 110.107 108.800 -0.068 0.000 2.682 90 G HA2 0.692 4.656 3.960 0.007 0.000 0.290 90 G HA3 0.692 4.656 3.960 0.007 0.000 0.290 90 G C -2.102 172.784 174.900 -0.023 0.000 1.425 90 G CA -0.856 44.227 45.100 -0.029 0.000 0.807 90 G HN 0.281 nan 8.290 nan 0.000 0.482 91 P HA 0.015 nan 4.420 nan 0.000 0.222 91 P C 0.078 177.386 177.300 0.013 0.000 1.153 91 P CA 0.900 64.021 63.100 0.034 0.000 0.798 91 P CB 0.096 31.838 31.700 0.070 0.000 0.796 92 N N -3.481 115.224 118.700 0.007 0.000 2.825 92 N HA 0.285 5.029 4.740 0.007 0.000 0.253 92 N C -2.851 172.658 175.510 -0.001 0.000 1.426 92 N CA -1.969 51.083 53.050 0.003 0.000 0.851 92 N CB -0.022 38.469 38.487 0.007 0.000 1.470 92 N HN -0.406 nan 8.380 nan 0.000 0.517 93 P HA -0.025 nan 4.420 nan 0.000 0.222 93 P C 0.848 178.147 177.300 -0.000 0.000 1.147 93 P CA 1.556 64.655 63.100 -0.002 0.000 0.790 93 P CB 0.010 31.710 31.700 -0.000 0.000 0.780 94 A N 0.133 122.954 122.820 0.002 0.000 1.898 94 A HA -0.174 4.151 4.320 0.007 0.000 0.216 94 A C 2.194 179.780 177.584 0.003 0.000 1.181 94 A CA 1.326 53.365 52.037 0.003 0.000 0.620 94 A CB -0.941 18.062 19.000 0.004 0.000 0.819 94 A HN 0.046 nan 8.150 nan 0.000 0.442 95 E N -0.046 120.156 120.200 0.004 0.000 2.072 95 E HA -0.106 4.248 4.350 0.007 0.000 0.191 95 E C 2.218 178.818 176.600 0.000 0.000 0.985 95 E CA 1.220 57.623 56.400 0.005 0.000 0.801 95 E CB -0.601 29.104 29.700 0.009 0.000 0.750 95 E HN 0.366 nan 8.360 nan 0.000 0.452 96 V N 1.515 121.427 119.914 -0.004 0.000 2.287 96 V HA -0.267 3.858 4.120 0.007 0.000 0.248 96 V C 2.456 178.545 176.094 -0.007 0.000 1.053 96 V CA 1.815 64.109 62.300 -0.010 0.000 1.027 96 V CB -0.431 31.384 31.823 -0.014 0.000 0.646 96 V HN 0.197 nan 8.190 nan 0.000 0.447 97 R N -0.288 120.210 120.500 -0.003 0.000 2.096 97 R HA -0.107 4.237 4.340 0.007 0.000 0.235 97 R C 2.412 178.713 176.300 0.002 0.000 1.127 97 R CA 1.357 57.457 56.100 -0.001 0.000 0.968 97 R CB -0.530 29.771 30.300 0.001 0.000 0.861 97 R HN 0.553 nan 8.270 nan 0.000 0.440 98 A N 0.652 123.474 122.820 0.004 0.000 1.902 98 A HA -0.090 4.234 4.320 0.007 0.000 0.217 98 A C 2.352 179.941 177.584 0.009 0.000 1.181 98 A CA 1.782 53.823 52.037 0.008 0.000 0.623 98 A CB -1.055 17.950 19.000 0.008 0.000 0.818 98 A HN 0.466 nan 8.150 nan 0.000 0.443 99 G N -0.132 108.669 108.800 0.003 0.000 2.421 99 G HA2 -0.167 3.797 3.960 0.007 0.000 0.216 99 G HA3 -0.167 3.797 3.960 0.007 0.000 0.216 99 G C 1.557 176.458 174.900 0.001 0.000 1.171 99 G CA 1.049 46.148 45.100 -0.002 0.000 0.775 99 G HN 0.432 nan 8.290 nan 0.000 0.543 100 L N 0.485 121.707 121.223 -0.002 0.000 2.083 100 L HA -0.062 4.282 4.340 0.007 0.000 0.209 100 L C 2.507 179.383 176.870 0.010 0.000 1.083 100 L CA 1.136 55.977 54.840 0.001 0.000 0.752 100 L CB -0.384 41.673 42.059 -0.003 0.000 0.899 100 L HN 0.094 nan 8.230 nan 0.000 0.433 101 D N 0.262 120.669 120.400 0.013 0.000 2.144 101 D HA -0.155 4.489 4.640 0.007 0.000 0.199 101 D C 2.238 178.560 176.300 0.036 0.000 0.984 101 D CA 1.485 55.495 54.000 0.017 0.000 0.834 101 D CB -0.048 40.760 40.800 0.013 0.000 0.955 101 D HN 0.319 nan 8.370 nan 0.000 0.465 102 A N 0.595 123.445 122.820 0.051 0.000 1.902 102 A HA -0.148 4.177 4.320 0.007 0.000 0.217 102 A C 2.275 179.944 177.584 0.141 0.000 1.181 102 A CA 1.213 53.314 52.037 0.107 0.000 0.623 102 A CB -0.490 18.556 19.000 0.077 0.000 0.818 102 A HN 0.131 nan 8.150 nan 0.000 0.443 103 M N -0.788 118.853 119.600 0.068 0.000 2.086 103 M HA -0.122 4.362 4.480 0.007 0.000 0.261 103 M C 2.176 178.511 176.300 0.058 0.000 1.067 103 M CA 1.646 56.980 55.300 0.057 0.000 1.116 103 M CB -0.603 32.008 32.600 0.017 0.000 1.348 103 M HN 0.404 nan 8.290 nan 0.000 0.407 104 I N 0.362 120.951 120.570 0.032 0.000 2.118 104 I HA -0.319 3.856 4.170 0.007 0.000 0.241 104 I C 2.704 178.823 176.117 0.005 0.000 1.070 104 I CA 1.573 62.880 61.300 0.012 0.000 1.327 104 I CB -0.620 37.381 38.000 0.003 0.000 1.034 104 I HN 0.283 nan 8.210 nan 0.000 0.405 105 A N -0.400 122.424 122.820 0.007 0.000 1.940 105 A HA -0.243 4.081 4.320 0.007 0.000 0.219 105 A C 2.196 179.704 177.584 -0.127 0.000 1.176 105 A CA 1.663 53.665 52.037 -0.058 0.000 0.631 105 A CB -0.874 18.085 19.000 -0.067 0.000 0.814 105 A HN 0.488 nan 8.150 nan 0.000 0.446 106 H N -1.250 117.800 119.070 -0.032 0.000 2.512 106 H HA 0.153 4.714 4.556 0.007 0.000 0.279 106 H C 1.978 177.265 175.328 -0.069 0.000 0.999 106 H CA 1.049 57.069 56.048 -0.047 0.000 1.283 106 H CB 0.098 29.835 29.762 -0.041 0.000 1.421 106 H HN 0.471 nan 8.280 nan 0.000 0.554 107 I N 0.679 121.272 120.570 0.037 0.000 2.315 107 I HA -0.184 3.990 4.170 0.007 0.000 0.248 107 I C 1.803 177.896 176.117 -0.041 0.000 1.117 107 I CA 1.336 62.626 61.300 -0.016 0.000 1.404 107 I CB 0.019 38.008 38.000 -0.018 0.000 1.071 107 I HN 0.193 nan 8.210 nan 0.000 0.419 108 E N 0.065 120.239 120.200 -0.044 0.000 2.400 108 E HA 0.026 4.380 4.350 0.007 0.000 0.195 108 E C 0.368 176.930 176.600 -0.064 0.000 1.012 108 E CA 0.407 56.776 56.400 -0.050 0.000 0.875 108 E CB 0.220 29.895 29.700 -0.042 0.000 0.859 108 E HN 0.500 nan 8.360 nan 0.000 0.498 109 N N -0.432 118.215 118.700 -0.089 0.000 2.381 109 N HA 0.116 4.860 4.740 0.007 0.000 0.257 109 N C -0.110 175.327 175.510 -0.122 0.000 1.409 109 N CA -0.321 52.669 53.050 -0.100 0.000 0.836 109 N CB 1.651 40.076 38.487 -0.105 0.000 1.384 109 N HN 0.026 nan 8.380 nan 0.000 0.490 110 G N 0.155 108.894 108.800 -0.102 0.000 3.310 110 G HA2 0.708 4.672 3.960 0.007 0.000 0.176 110 G HA3 0.708 4.672 3.960 0.007 0.000 0.176 110 G C -0.212 174.619 174.900 -0.115 0.000 1.307 110 G CA -0.217 44.848 45.100 -0.058 0.000 0.935 110 G HN 0.223 nan 8.290 nan 0.000 0.628 111 A N -0.939 121.722 122.820 -0.266 0.000 2.466 111 A HA 0.607 4.931 4.320 0.007 0.000 0.238 111 A C 0.299 177.697 177.584 -0.311 0.000 1.074 111 A CA 0.925 52.650 52.037 -0.520 0.000 0.774 111 A CB -0.065 18.328 19.000 -1.012 0.000 1.015 111 A HN 2.015 nan 8.150 nan 0.000 0.498 112 A N 0.682 123.324 122.820 -0.297 0.000 2.547 112 A HA 0.643 4.967 4.320 0.007 0.000 0.297 112 A C -0.729 176.677 177.584 -0.296 0.000 1.056 112 A CA -0.639 51.270 52.037 -0.214 0.000 0.688 112 A CB 0.492 19.405 19.000 -0.146 0.000 1.282 112 A HN 0.662 nan 8.150 nan 0.000 0.400 113 F N 0.946 120.694 119.950 -0.336 0.000 2.444 113 F HA 0.438 4.969 4.527 0.007 0.000 0.331 113 F C 1.188 176.669 175.800 -0.531 0.000 1.167 113 F CA 1.253 58.993 58.000 -0.434 0.000 1.262 113 F CB 0.841 39.572 39.000 -0.448 0.000 1.196 113 F HN 0.607 nan 8.300 nan 0.000 0.583 114 Q N 0.395 119.875 119.800 -0.532 0.000 2.451 114 Q HA 0.292 4.637 4.340 0.007 0.000 0.281 114 Q C -1.604 174.168 176.000 -0.380 0.000 1.099 114 Q CA -0.956 54.531 55.803 -0.528 0.000 0.806 114 Q CB 2.013 30.406 28.738 -0.574 0.000 1.419 114 Q HN 0.551 nan 8.270 nan 0.000 0.427 115 W N 0.269 121.597 121.300 0.046 0.000 2.238 115 W HA 0.319 4.984 4.660 0.008 0.000 0.321 115 W C 0.852 177.575 176.519 0.339 0.000 1.293 115 W CA -0.282 57.163 57.345 0.167 0.000 1.204 115 W CB 0.690 30.219 29.460 0.115 0.000 1.167 115 W HN 0.824 nan 8.180 nan 0.000 0.553 116 A N 2.857 126.072 122.820 0.659 0.000 2.072 116 A HA 0.002 4.326 4.320 0.007 0.000 0.216 116 A C 0.348 178.106 177.584 0.291 0.000 1.156 116 A CA 0.929 53.261 52.037 0.491 0.000 0.701 116 A CB -0.576 18.649 19.000 0.375 0.000 0.816 116 A HN 0.680 nan 8.150 nan 0.000 0.458 117 N N -2.217 116.651 118.700 0.279 0.000 2.732 117 N HA 0.272 5.016 4.740 0.007 0.000 0.259 117 N C -0.848 174.716 175.510 0.089 0.000 1.402 117 N CA -0.553 52.585 53.050 0.147 0.000 0.829 117 N CB 0.226 38.766 38.487 0.089 0.000 1.495 117 N HN -0.197 nan 8.380 nan 0.000 0.511 118 D N -0.156 120.263 120.400 0.031 0.000 2.219 118 D HA 0.027 4.671 4.640 0.007 0.000 0.205 118 D C 1.569 177.808 176.300 -0.101 0.000 0.970 118 D CA 1.472 55.458 54.000 -0.023 0.000 0.851 118 D CB -0.363 40.431 40.800 -0.010 0.000 0.943 118 D HN 0.693 nan 8.370 nan 0.000 0.488 119 A N 0.364 123.132 122.820 -0.086 0.000 2.067 119 A HA -0.144 4.180 4.320 0.007 0.000 0.219 119 A C 0.814 178.249 177.584 -0.248 0.000 1.158 119 A CA 0.702 52.663 52.037 -0.126 0.000 0.661 119 A CB -0.341 18.618 19.000 -0.069 0.000 0.801 119 A HN 0.278 nan 8.150 nan 0.000 0.452 120 Q N -1.178 118.441 119.800 -0.302 0.000 2.464 120 Q HA -0.218 4.126 4.340 0.007 0.000 0.304 120 Q C -0.385 175.377 176.000 -0.397 0.000 1.401 120 Q CA 0.617 56.002 55.803 -0.697 0.000 0.806 120 Q CB -1.593 26.191 28.738 -1.591 0.000 1.134 120 Q HN 0.970 nan 8.270 nan 0.000 0.411 121 D N -1.944 118.442 120.400 -0.023 0.000 2.389 121 D HA 0.067 4.711 4.640 0.007 0.000 0.206 121 D C 0.154 176.612 176.300 0.262 0.000 1.055 121 D CA 0.407 54.466 54.000 0.098 0.000 0.856 121 D CB 0.666 41.492 40.800 0.044 0.000 0.957 121 D HN 0.099 nan 8.370 nan 0.000 0.509 122 T N 0.056 114.840 114.554 0.384 0.000 2.916 122 T HA 0.754 5.108 4.350 0.007 0.000 0.298 122 T C -0.981 174.071 174.700 0.587 0.000 1.031 122 T CA -0.684 61.664 62.100 0.414 0.000 0.993 122 T CB 2.022 71.044 68.868 0.257 0.000 1.045 122 T HN 0.226 nan 8.240 nan 0.000 0.454 123 A N 2.555 125.713 122.820 0.564 0.000 2.387 123 A HA 1.047 5.371 4.320 0.007 0.000 0.303 123 A C -1.408 176.577 177.584 0.669 0.000 1.145 123 A CA -0.889 51.404 52.037 0.427 0.000 0.801 123 A CB 1.189 20.167 19.000 -0.037 0.000 1.342 123 A HN 0.942 nan 8.150 nan 0.000 0.440 124 F N -1.329 118.863 119.950 0.403 0.000 2.668 124 F HA 0.762 5.293 4.527 0.007 0.000 0.309 124 F C -1.798 174.103 175.800 0.168 0.000 1.117 124 F CA -1.287 56.959 58.000 0.410 0.000 0.951 124 F CB 1.283 40.474 39.000 0.319 0.000 1.323 124 F HN 0.546 nan 8.300 nan 0.000 0.451 125 L N 2.847 124.060 121.223 -0.016 0.000 2.356 125 L HA 0.929 5.274 4.340 0.007 0.000 0.277 125 L C -1.189 175.751 176.870 0.115 0.000 0.996 125 L CA -0.630 53.965 54.840 -0.410 0.000 0.822 125 L CB 1.714 43.150 42.059 -1.040 0.000 1.256 125 L HN 1.094 nan 8.230 nan 0.000 0.413 126 A N 3.732 126.641 122.820 0.148 0.000 2.605 126 A HA 0.617 4.941 4.320 0.007 0.000 0.293 126 A C -1.602 176.075 177.584 0.154 0.000 1.216 126 A CA -0.312 51.865 52.037 0.234 0.000 0.742 126 A CB 0.067 19.357 19.000 0.483 0.000 1.170 126 A HN 0.852 nan 8.150 nan 0.000 0.443 127 H N 0.826 119.892 119.070 -0.006 0.000 2.771 127 H HA 0.630 5.190 4.556 0.007 0.000 0.361 127 H C -1.436 173.892 175.328 -0.000 0.000 1.108 127 H CA -0.445 55.583 56.048 -0.034 0.000 1.201 127 H CB 1.886 31.573 29.762 -0.126 0.000 1.681 127 H HN 0.354 nan 8.280 nan 0.000 0.534 128 V N 5.770 125.364 119.914 -0.533 0.000 2.383 128 V HA 0.205 4.329 4.120 0.007 0.000 0.275 128 V C -0.230 175.610 176.094 -0.423 0.000 1.036 128 V CA -0.744 61.350 62.300 -0.343 0.000 0.889 128 V CB 1.290 32.975 31.823 -0.231 0.000 0.985 128 V HN 0.586 nan 8.190 nan 0.000 0.459 129 V N 4.957 124.793 119.914 -0.131 0.000 2.353 129 V HA 0.136 4.260 4.120 0.007 0.000 0.264 129 V C 1.223 177.280 176.094 -0.062 0.000 1.049 129 V CA 0.230 62.504 62.300 -0.043 0.000 0.896 129 V CB 0.884 32.714 31.823 0.013 0.000 1.025 129 V HN 1.012 nan 8.190 nan 0.000 0.475 130 S N 3.829 119.495 115.700 -0.057 0.000 2.383 130 S HA -0.003 4.471 4.470 0.007 0.000 0.227 130 S C 1.031 175.612 174.600 -0.032 0.000 1.026 130 S CA 0.946 59.118 58.200 -0.046 0.000 0.981 130 S CB -0.027 63.152 63.200 -0.036 0.000 0.818 130 S HN 0.722 nan 8.310 nan 0.000 0.472 131 R N 2.256 122.741 120.500 -0.024 0.000 2.500 131 R HA 0.208 4.552 4.340 0.007 0.000 0.299 131 R C -1.094 175.192 176.300 -0.024 0.000 1.038 131 R CA -0.253 55.834 56.100 -0.022 0.000 0.903 131 R CB 1.089 31.381 30.300 -0.014 0.000 1.177 131 R HN 0.231 nan 8.270 nan 0.000 0.455 132 T N 0.911 115.445 114.554 -0.032 0.000 2.919 132 T HA 0.401 4.755 4.350 0.007 0.000 0.302 132 T C 0.856 175.545 174.700 -0.018 0.000 1.031 132 T CA -0.379 61.700 62.100 -0.036 0.000 1.127 132 T CB 1.616 70.448 68.868 -0.059 0.000 0.952 132 T HN 0.615 nan 8.240 nan 0.000 0.540 133 G N 0.779 109.576 108.800 -0.005 0.000 2.531 133 G HA2 0.391 4.355 3.960 0.007 0.000 0.253 133 G HA3 0.391 4.355 3.960 0.007 0.000 0.253 133 G C 1.122 176.041 174.900 0.031 0.000 1.439 133 G CA -0.222 44.887 45.100 0.015 0.000 1.056 133 G HN 0.935 nan 8.290 nan 0.000 0.555 134 S N -1.991 113.742 115.700 0.055 0.000 2.496 134 S HA -0.049 4.426 4.470 0.007 0.000 0.224 134 S C 1.808 176.483 174.600 0.125 0.000 0.996 134 S CA 0.850 59.090 58.200 0.067 0.000 0.927 134 S CB -0.290 62.945 63.200 0.058 0.000 0.774 134 S HN 0.552 nan 8.310 nan 0.000 0.524 135 Y N 2.300 122.593 120.300 -0.012 0.000 2.177 135 Y HA 0.326 4.880 4.550 0.007 0.000 0.291 135 Y C 1.827 177.723 175.900 -0.007 0.000 1.117 135 Y CA 0.603 58.699 58.100 -0.007 0.000 1.114 135 Y CB -0.642 37.819 38.460 0.000 0.000 1.017 135 Y HN 0.190 nan 8.280 nan 0.000 0.505 136 L N 0.110 121.247 121.223 -0.144 0.000 2.141 136 L HA -0.148 4.196 4.340 0.007 0.000 0.209 136 L C 2.422 179.189 176.870 -0.171 0.000 1.094 136 L CA 1.494 56.171 54.840 -0.272 0.000 0.763 136 L CB -0.759 41.152 42.059 -0.246 0.000 0.908 136 L HN 0.334 nan 8.230 nan 0.000 0.437 137 S N -1.961 113.689 115.700 -0.085 0.000 2.555 137 S HA -0.068 4.406 4.470 0.007 0.000 0.230 137 S C 1.887 176.470 174.600 -0.027 0.000 0.978 137 S CA 0.781 58.951 58.200 -0.050 0.000 0.934 137 S CB -0.122 63.063 63.200 -0.026 0.000 0.766 137 S HN 0.265 nan 8.310 nan 0.000 0.533 138 S N 1.506 117.190 115.700 -0.026 0.000 2.447 138 S HA 0.019 4.493 4.470 0.007 0.000 0.233 138 S C 0.857 175.450 174.600 -0.012 0.000 1.006 138 S CA 0.598 58.795 58.200 -0.006 0.000 0.957 138 S CB -0.475 62.737 63.200 0.019 0.000 0.773 138 S HN 0.657 nan 8.310 nan 0.000 0.507 139 T N 3.074 117.617 114.554 -0.019 0.000 2.930 139 T HA 0.389 4.743 4.350 0.007 0.000 0.306 139 T C 0.295 175.005 174.700 0.017 0.000 1.045 139 T CA -0.227 61.883 62.100 0.017 0.000 1.134 139 T CB 0.756 69.684 68.868 0.100 0.000 0.961 139 T HN 0.300 nan 8.240 nan 0.000 0.545 140 A N 2.135 124.964 122.820 0.015 0.000 2.524 140 A HA 0.492 4.816 4.320 0.007 0.000 0.250 140 A C 1.608 179.203 177.584 0.019 0.000 1.078 140 A CA 0.247 52.291 52.037 0.011 0.000 0.761 140 A CB -0.895 18.109 19.000 0.006 0.000 1.012 140 A HN 1.573 nan 8.150 nan 0.000 0.500 141 G N 1.372 110.179 108.800 0.012 0.000 2.195 141 G HA2 -0.174 3.790 3.960 0.007 0.000 0.246 141 G HA3 -0.174 3.790 3.960 0.007 0.000 0.246 141 G C 0.047 174.950 174.900 0.006 0.000 0.984 141 G CA 0.181 45.288 45.100 0.011 0.000 0.633 141 G HN 0.779 nan 8.290 nan 0.000 0.525 142 I N 2.540 123.110 120.570 0.001 0.000 2.330 142 I HA 0.355 4.530 4.170 0.007 0.000 0.289 142 I C 0.343 176.446 176.117 -0.023 0.000 1.001 142 I CA -0.162 61.126 61.300 -0.021 0.000 1.193 142 I CB 1.025 38.997 38.000 -0.047 0.000 1.345 142 I HN -0.014 nan 8.210 nan 0.000 0.461 143 T N 6.350 120.891 114.554 -0.022 0.000 2.882 143 T HA 0.259 4.613 4.350 0.007 0.000 0.287 143 T C 0.326 175.013 174.700 -0.021 0.000 0.992 143 T CA -0.581 61.508 62.100 -0.018 0.000 1.076 143 T CB 1.610 70.469 68.868 -0.014 0.000 0.961 143 T HN 0.324 nan 8.240 nan 0.000 0.490 144 L N 3.314 124.528 121.223 -0.015 0.000 2.584 144 L HA 0.257 4.602 4.340 0.007 0.000 0.272 144 L C 1.287 178.149 176.870 -0.014 0.000 1.195 144 L CA 1.840 56.672 54.840 -0.013 0.000 0.920 144 L CB -0.806 41.249 42.059 -0.006 0.000 1.173 144 L HN 1.109 nan 8.230 nan 0.000 0.489 145 G N 3.811 112.601 108.800 -0.017 0.000 2.234 145 G HA2 -0.227 3.737 3.960 0.007 0.000 0.235 145 G HA3 -0.227 3.737 3.960 0.007 0.000 0.235 145 G C 0.139 175.027 174.900 -0.021 0.000 0.997 145 G CA 0.168 45.258 45.100 -0.016 0.000 0.623 145 G HN 0.622 nan 8.290 nan 0.000 0.514 146 D N 2.375 122.760 120.400 -0.025 0.000 2.313 146 D HA 0.535 5.179 4.640 0.007 0.000 0.247 146 D C -1.751 174.527 176.300 -0.037 0.000 1.094 146 D CA -1.188 52.795 54.000 -0.028 0.000 0.925 146 D CB 1.209 41.993 40.800 -0.027 0.000 1.188 146 D HN 0.203 nan 8.370 nan 0.000 0.430 147 P HA 0.260 nan 4.420 nan 0.000 0.275 147 P C -0.517 176.751 177.300 -0.054 0.000 1.266 147 P CA -0.572 62.502 63.100 -0.045 0.000 0.793 147 P CB 0.772 32.448 31.700 -0.040 0.000 1.074 148 M N -0.321 119.241 119.600 -0.063 0.000 2.449 148 M HA 0.538 5.022 4.480 0.007 0.000 0.291 148 M C -2.083 174.182 176.300 -0.058 0.000 1.148 148 M CA -0.745 54.511 55.300 -0.073 0.000 0.925 148 M CB 2.097 34.620 32.600 -0.127 0.000 1.767 148 M HN 0.408 nan 8.290 nan 0.000 0.503 149 A N 3.744 126.541 122.820 -0.039 0.000 2.260 149 A HA 0.529 4.853 4.320 0.007 0.000 0.308 149 A C -1.941 175.667 177.584 0.039 0.000 1.254 149 A CA -0.337 51.692 52.037 -0.013 0.000 0.874 149 A CB 0.272 19.255 19.000 -0.028 0.000 1.153 149 A HN 0.820 nan 8.150 nan 0.000 0.527 150 Y N 3.599 123.874 120.300 -0.042 0.000 2.369 150 Y HA 0.584 5.137 4.550 0.006 0.000 0.337 150 Y C -0.864 175.017 175.900 -0.031 0.000 0.961 150 Y CA -0.632 57.490 58.100 0.037 0.000 1.186 150 Y CB 0.822 39.289 38.460 0.012 0.000 1.139 150 Y HN 0.556 nan 8.280 nan 0.000 0.494 151 L N 7.190 128.469 121.223 0.094 0.000 2.362 151 L HA 0.746 5.090 4.340 0.007 0.000 0.275 151 L C -1.226 175.625 176.870 -0.032 0.000 0.998 151 L CA -1.130 53.545 54.840 -0.276 0.000 0.820 151 L CB 1.773 43.255 42.059 -0.961 0.000 1.270 151 L HN 0.300 nan 8.230 nan 0.000 0.415 152 V N 1.700 121.722 119.914 0.179 0.000 2.760 152 V HA 0.953 5.077 4.120 0.007 0.000 0.309 152 V C -0.340 176.149 176.094 0.658 0.000 1.077 152 V CA -0.423 62.108 62.300 0.385 0.000 0.910 152 V CB 1.726 33.782 31.823 0.387 0.000 1.008 152 V HN 0.955 nan 8.190 nan 0.000 0.424 153 A N 5.338 128.557 122.820 0.665 0.000 2.564 153 A HA 0.966 5.291 4.320 0.007 0.000 0.291 153 A C -3.344 174.471 177.584 0.384 0.000 1.102 153 A CA -1.432 50.982 52.037 0.629 0.000 0.660 153 A CB 1.790 21.072 19.000 0.471 0.000 1.283 153 A HN 0.565 nan 8.150 nan 0.000 0.430 154 P HA 0.185 nan 4.420 nan 0.000 0.268 154 P C -1.829 175.478 177.300 0.012 0.000 1.205 154 P CA -0.871 62.138 63.100 -0.151 0.000 0.771 154 P CB 0.331 31.899 31.700 -0.221 0.000 0.858 155 P HA -0.192 nan 4.420 nan 0.000 0.217 155 P C 1.473 178.817 177.300 0.073 0.000 1.151 155 P CA 1.402 64.539 63.100 0.062 0.000 0.849 155 P CB -0.010 31.712 31.700 0.038 0.000 0.787 156 L N -0.353 120.892 121.223 0.036 0.000 2.044 156 L HA -0.139 4.205 4.340 0.007 0.000 0.205 156 L C 2.458 179.357 176.870 0.050 0.000 1.075 156 L CA 1.807 56.668 54.840 0.034 0.000 0.747 156 L CB -0.645 41.409 42.059 -0.010 0.000 0.903 156 L HN -0.188 nan 8.230 nan 0.000 0.435 157 E N 0.120 120.332 120.200 0.020 0.000 2.077 157 E HA -0.220 4.134 4.350 0.007 0.000 0.193 157 E C 2.142 178.764 176.600 0.035 0.000 0.989 157 E CA 1.438 57.835 56.400 -0.005 0.000 0.800 157 E CB -0.349 29.326 29.700 -0.042 0.000 0.746 157 E HN 0.641 nan 8.360 nan 0.000 0.452 158 A N 0.283 123.193 122.820 0.149 0.000 1.877 158 A HA -0.221 4.104 4.320 0.007 0.000 0.216 158 A C 2.386 180.144 177.584 0.290 0.000 1.186 158 A CA 2.119 54.349 52.037 0.321 0.000 0.620 158 A CB -1.090 18.101 19.000 0.319 0.000 0.822 158 A HN 0.261 nan 8.150 nan 0.000 0.443 159 T N -1.643 113.035 114.554 0.207 0.000 2.652 159 T HA -0.191 4.163 4.350 0.007 0.000 0.267 159 T C 1.838 176.625 174.700 0.144 0.000 1.039 159 T CA 1.822 64.022 62.100 0.166 0.000 1.153 159 T CB -0.458 68.498 68.868 0.145 0.000 0.863 159 T HN 0.516 nan 8.240 nan 0.000 0.428 160 Y N 1.654 121.963 120.300 0.016 0.000 2.181 160 Y HA -0.002 4.552 4.550 0.007 0.000 0.288 160 Y C 2.575 178.463 175.900 -0.020 0.000 1.146 160 Y CA 1.229 59.318 58.100 -0.018 0.000 1.164 160 Y CB -0.809 37.622 38.460 -0.048 0.000 0.982 160 Y HN 0.209 nan 8.280 nan 0.000 0.515 161 G N 0.009 108.848 108.800 0.066 0.000 2.418 161 G HA2 -0.248 3.716 3.960 0.007 0.000 0.217 161 G HA3 -0.248 3.716 3.960 0.007 0.000 0.217 161 G C 1.738 176.799 174.900 0.270 0.000 1.158 161 G CA 1.234 46.322 45.100 -0.019 0.000 0.771 161 G HN 0.472 nan 8.290 nan 0.000 0.545 162 I N 0.807 121.561 120.570 0.305 0.000 2.179 162 I HA -0.160 4.015 4.170 0.007 0.000 0.242 162 I C 2.438 178.569 176.117 0.023 0.000 1.088 162 I CA 1.666 63.071 61.300 0.174 0.000 1.357 162 I CB -0.219 37.837 38.000 0.094 0.000 1.051 162 I HN 0.184 nan 8.210 nan 0.000 0.409 163 D N 0.809 121.177 120.400 -0.052 0.000 2.123 163 D HA -0.195 4.449 4.640 0.007 0.000 0.196 163 D C 2.151 178.371 176.300 -0.133 0.000 0.992 163 D CA 1.518 55.444 54.000 -0.123 0.000 0.833 163 D CB 0.084 40.774 40.800 -0.183 0.000 0.954 163 D HN 0.318 nan 8.370 nan 0.000 0.455 164 A N 0.342 123.065 122.820 -0.162 0.000 1.898 164 A HA 0.098 4.422 4.320 0.007 0.000 0.216 164 A C 2.367 179.929 177.584 -0.037 0.000 1.181 164 A CA 1.916 53.870 52.037 -0.138 0.000 0.620 164 A CB -1.039 17.860 19.000 -0.169 0.000 0.819 164 A HN 0.332 nan 8.150 nan 0.000 0.442 165 A N -0.136 122.704 122.820 0.033 0.000 1.877 165 A HA -0.059 4.265 4.320 0.007 0.000 0.216 165 A C 2.146 179.737 177.584 0.011 0.000 1.186 165 A CA 1.527 53.599 52.037 0.058 0.000 0.620 165 A CB -0.659 18.410 19.000 0.115 0.000 0.822 165 A HN 0.463 nan 8.150 nan 0.000 0.443 166 L N -0.900 120.316 121.223 -0.010 0.000 2.131 166 L HA -0.188 4.157 4.340 0.007 0.000 0.210 166 L C 2.479 179.330 176.870 -0.031 0.000 1.092 166 L CA 1.596 56.420 54.840 -0.027 0.000 0.759 166 L CB -0.308 41.724 42.059 -0.046 0.000 0.903 166 L HN 0.352 nan 8.230 nan 0.000 0.435 167 K N -0.663 119.712 120.400 -0.041 0.000 2.228 167 K HA -0.068 4.256 4.320 0.007 0.000 0.202 167 K C 2.299 178.882 176.600 -0.028 0.000 1.051 167 K CA 1.333 57.595 56.287 -0.041 0.000 0.960 167 K CB 0.024 32.488 32.500 -0.060 0.000 0.743 167 K HN 0.316 nan 8.250 nan 0.000 0.458 168 S N -0.092 115.597 115.700 -0.019 0.000 2.458 168 S HA 0.190 4.664 4.470 0.007 0.000 0.223 168 S C 0.647 175.245 174.600 -0.004 0.000 1.019 168 S CA -0.084 58.110 58.200 -0.009 0.000 0.937 168 S CB 0.342 63.542 63.200 -0.000 0.000 0.788 168 S HN 0.152 nan 8.310 nan 0.000 0.511 169 A N 0.550 123.368 122.820 -0.004 0.000 2.479 169 A HA 0.607 4.931 4.320 0.007 0.000 0.296 169 A C -1.050 176.530 177.584 -0.007 0.000 1.121 169 A CA -0.577 51.459 52.037 -0.002 0.000 0.743 169 A CB 0.972 19.974 19.000 0.003 0.000 1.323 169 A HN 0.150 nan 8.150 nan 0.000 0.415 170 D N 1.558 121.954 120.400 -0.007 0.000 2.688 170 D HA 0.344 4.988 4.640 0.007 0.000 0.228 170 D C -0.188 176.106 176.300 -0.010 0.000 1.116 170 D CA 0.457 54.452 54.000 -0.010 0.000 1.023 170 D CB -0.387 40.407 40.800 -0.009 0.000 1.100 170 D HN 0.546 nan 8.370 nan 0.000 0.487 171 V N -1.041 118.866 119.914 -0.011 0.000 3.074 171 V HA 0.622 4.746 4.120 0.007 0.000 0.314 171 V C -0.595 175.491 176.094 -0.014 0.000 1.117 171 V CA -0.995 61.298 62.300 -0.012 0.000 1.014 171 V CB 2.316 34.133 31.823 -0.010 0.000 1.057 171 V HN 0.032 nan 8.190 nan 0.000 0.438 172 Q N 1.110 120.903 119.800 -0.011 0.000 2.377 172 Q HA 0.567 4.911 4.340 0.007 0.000 0.271 172 Q C -1.520 174.477 176.000 -0.006 0.000 1.077 172 Q CA -1.056 54.740 55.803 -0.011 0.000 0.820 172 Q CB 2.655 31.387 28.738 -0.008 0.000 1.347 172 Q HN 0.771 nan 8.270 nan 0.000 0.444 173 L N 2.354 123.571 121.223 -0.010 0.000 2.385 173 L HA 0.166 4.511 4.340 0.007 0.000 0.281 173 L C 0.741 177.624 176.870 0.022 0.000 1.106 173 L CA 0.736 55.577 54.840 0.002 0.000 0.856 173 L CB 0.442 42.488 42.059 -0.022 0.000 1.186 173 L HN 0.916 nan 8.230 nan 0.000 0.453 174 A N 3.491 126.337 122.820 0.042 0.000 1.858 174 A HA -0.020 4.304 4.320 0.007 0.000 0.216 174 A C 1.095 178.706 177.584 0.043 0.000 1.190 174 A CA 1.764 53.830 52.037 0.049 0.000 0.617 174 A CB -0.251 18.801 19.000 0.087 0.000 0.827 174 A HN 0.665 nan 8.150 nan 0.000 0.443 175 T N -3.690 110.891 114.554 0.044 0.000 2.885 175 T HA 0.480 4.835 4.350 0.007 0.000 0.322 175 T C -2.174 172.556 174.700 0.050 0.000 1.387 175 T CA -0.400 61.719 62.100 0.032 0.000 1.041 175 T CB 1.245 70.113 68.868 -0.001 0.000 1.287 175 T HN 0.377 nan 8.240 nan 0.000 0.491 176 Y N 3.257 123.507 120.300 -0.084 0.000 2.346 176 Y HA 0.670 5.224 4.550 0.007 0.000 0.332 176 Y C -1.461 174.392 175.900 -0.078 0.000 0.985 176 Y CA -0.624 57.419 58.100 -0.095 0.000 1.112 176 Y CB 1.481 39.902 38.460 -0.064 0.000 1.170 176 Y HN 0.514 nan 8.280 nan 0.000 0.447 177 V N 8.270 127.786 119.914 -0.664 0.000 2.409 177 V HA 0.441 4.565 4.120 0.007 0.000 0.291 177 V C -2.145 173.426 176.094 -0.872 0.000 1.020 177 V CA -1.899 60.066 62.300 -0.558 0.000 0.848 177 V CB 1.342 32.982 31.823 -0.304 0.000 0.990 177 V HN 0.707 nan 8.190 nan 0.000 0.430 178 P HA 0.291 nan 4.420 nan 0.000 0.272 178 P C -2.611 174.567 177.300 -0.203 0.000 1.240 178 P CA -1.163 61.704 63.100 -0.387 0.000 0.791 178 P CB -0.320 31.356 31.700 -0.040 0.000 0.978 179 P HA 0.131 nan 4.420 nan 0.000 0.266 179 P C -1.977 175.314 177.300 -0.014 0.000 1.195 179 P CA -0.441 62.643 63.100 -0.026 0.000 0.768 179 P CB -1.067 30.647 31.700 0.023 0.000 0.838 183 T N 1.935 116.506 114.554 0.027 0.000 2.864 183 T HA 0.350 4.704 4.350 0.007 0.000 0.299 183 T C 0.212 174.925 174.700 0.020 0.000 1.166 183 T CA -0.155 61.972 62.100 0.045 0.000 1.007 183 T CB 1.156 70.065 68.868 0.069 0.000 1.219 183 T HN 0.568 nan 8.240 nan 0.000 0.506 184 N N 0.354 119.080 118.700 0.043 0.000 2.432 184 N HA 0.167 4.912 4.740 0.007 0.000 0.174 184 N C -0.626 174.710 175.510 -0.289 0.000 1.037 184 N CA 0.524 53.531 53.050 -0.071 0.000 0.892 184 N CB 0.139 38.655 38.487 0.049 0.000 1.049 184 N HN 0.480 nan 8.380 nan 0.000 0.442 185 Y N 0.148 120.525 120.300 0.128 0.000 2.396 185 Y HA 0.503 5.058 4.550 0.007 0.000 0.332 185 Y C -0.597 175.406 175.900 0.172 0.000 1.034 185 Y CA -1.310 56.895 58.100 0.176 0.000 1.057 185 Y CB 2.076 40.664 38.460 0.214 0.000 1.220 185 Y HN 0.065 nan 8.280 nan 0.000 0.440 186 S N 1.763 117.619 115.700 0.259 0.000 2.568 186 S HA 0.990 5.464 4.470 0.007 0.000 0.302 186 S C -0.717 173.905 174.600 0.037 0.000 1.082 186 S CA -0.652 57.611 58.200 0.105 0.000 1.009 186 S CB 2.088 65.326 63.200 0.063 0.000 1.069 186 S HN 0.866 nan 8.310 nan 0.000 0.500 187 A N 0.929 123.595 122.820 -0.256 0.000 2.354 187 A HA 1.004 5.328 4.320 0.007 0.000 0.321 187 A C -0.303 177.064 177.584 -0.361 0.000 1.125 187 A CA -0.705 51.129 52.037 -0.338 0.000 0.799 187 A CB 1.333 19.900 19.000 -0.723 0.000 1.293 187 A HN 1.920 nan 8.150 nan 0.000 0.452 188 A N 0.373 122.999 122.820 -0.324 0.000 2.520 188 A HA 0.744 5.068 4.320 0.007 0.000 0.298 188 A C -1.765 175.718 177.584 -0.168 0.000 1.051 188 A CA -0.410 51.467 52.037 -0.268 0.000 0.690 188 A CB 0.872 19.842 19.000 -0.051 0.000 1.281 188 A HN 0.710 nan 8.150 nan 0.000 0.402 189 F N 1.611 121.440 119.950 -0.202 0.000 2.449 189 F HA 0.618 5.149 4.527 0.007 0.000 0.342 189 F C -0.063 175.663 175.800 -0.123 0.000 1.127 189 F CA -1.316 56.556 58.000 -0.213 0.000 0.975 189 F CB 1.430 40.291 39.000 -0.230 0.000 1.146 189 F HN 0.384 nan 8.300 nan 0.000 0.444 190 L N 2.424 123.693 121.223 0.076 0.000 2.334 190 L HA 0.697 5.041 4.340 0.007 0.000 0.273 190 L C 0.079 176.951 176.870 0.003 0.000 1.013 190 L CA -0.490 54.363 54.840 0.022 0.000 0.816 190 L CB 2.315 44.369 42.059 -0.008 0.000 1.278 190 L HN 0.487 nan 8.230 nan 0.000 0.431 191 T N 0.784 115.337 114.554 -0.001 0.000 2.887 191 T HA 0.840 5.194 4.350 0.007 0.000 0.288 191 T C -0.110 174.581 174.700 -0.014 0.000 1.021 191 T CA -0.250 61.843 62.100 -0.012 0.000 1.000 191 T CB 2.096 70.960 68.868 -0.007 0.000 1.034 191 T HN 0.953 nan 8.240 nan 0.000 0.467 192 G N 1.214 110.004 108.800 -0.018 0.000 2.345 192 G HA2 0.399 4.363 3.960 0.007 0.000 0.285 192 G HA3 0.399 4.363 3.960 0.007 0.000 0.285 192 G C -0.443 174.445 174.900 -0.019 0.000 1.297 192 G CA -0.199 44.891 45.100 -0.016 0.000 0.875 192 G HN 1.010 nan 8.290 nan 0.000 0.506 193 S N -0.396 115.294 115.700 -0.016 0.000 2.589 193 S HA 0.239 4.713 4.470 0.007 0.000 0.265 193 S C 1.289 175.876 174.600 -0.021 0.000 1.342 193 S CA 0.857 59.047 58.200 -0.017 0.000 1.005 193 S CB 1.565 64.757 63.200 -0.013 0.000 0.909 193 S HN 0.787 nan 8.310 nan 0.000 0.555 194 Q N 0.977 120.764 119.800 -0.022 0.000 2.084 194 Q HA -0.146 4.198 4.340 0.007 0.000 0.202 194 Q C 2.371 178.356 176.000 -0.026 0.000 0.978 194 Q CA 1.975 57.761 55.803 -0.029 0.000 0.844 194 Q CB -0.893 27.829 28.738 -0.027 0.000 0.898 194 Q HN 0.954 nan 8.270 nan 0.000 0.426 195 A N 0.414 123.223 122.820 -0.018 0.000 1.930 195 A HA -0.039 4.285 4.320 0.007 0.000 0.217 195 A C 2.242 179.819 177.584 -0.010 0.000 1.175 195 A CA 1.675 53.704 52.037 -0.013 0.000 0.627 195 A CB -0.632 18.363 19.000 -0.009 0.000 0.815 195 A HN 0.454 nan 8.150 nan 0.000 0.443 196 A N -1.095 121.718 122.820 -0.011 0.000 1.969 196 A HA -0.120 4.205 4.320 0.007 0.000 0.218 196 A C 2.221 179.800 177.584 -0.008 0.000 1.169 196 A CA 1.541 53.573 52.037 -0.008 0.000 0.635 196 A CB -1.150 17.844 19.000 -0.009 0.000 0.810 196 A HN 0.587 nan 8.150 nan 0.000 0.445 197 C N -0.665 118.625 119.300 -0.016 0.000 2.435 197 C HA -0.025 4.440 4.460 0.007 0.000 0.279 197 C C 2.690 177.671 174.990 -0.016 0.000 1.321 197 C CA 1.100 60.105 59.018 -0.021 0.000 1.752 197 C CB -0.679 27.040 27.740 -0.036 0.000 1.959 197 C HN 0.509 nan 8.230 nan 0.000 0.500 198 K N 1.440 121.830 120.400 -0.017 0.000 2.025 198 K HA -0.039 4.285 4.320 0.007 0.000 0.207 198 K C 2.222 178.831 176.600 0.016 0.000 1.049 198 K CA 1.808 58.090 56.287 -0.007 0.000 0.933 198 K CB -0.681 31.812 32.500 -0.012 0.000 0.714 198 K HN 0.430 nan 8.250 nan 0.000 0.438 199 A N 0.913 123.741 122.820 0.014 0.000 1.933 199 A HA -0.108 4.216 4.320 0.007 0.000 0.218 199 A C 2.333 179.939 177.584 0.036 0.000 1.175 199 A CA 2.124 54.175 52.037 0.022 0.000 0.628 199 A CB -0.563 18.444 19.000 0.013 0.000 0.814 199 A HN 0.356 nan 8.150 nan 0.000 0.444 200 A N -1.075 121.764 122.820 0.032 0.000 1.898 200 A HA -0.146 4.178 4.320 0.007 0.000 0.216 200 A C 2.290 179.931 177.584 0.094 0.000 1.181 200 A CA 1.603 53.669 52.037 0.048 0.000 0.620 200 A CB -1.226 17.786 19.000 0.021 0.000 0.819 200 A HN 0.591 nan 8.150 nan 0.000 0.442 201 C N -0.164 119.183 119.300 0.078 0.000 2.429 201 C HA -0.090 4.374 4.460 0.007 0.000 0.277 201 C C 2.655 177.756 174.990 0.185 0.000 1.262 201 C CA 1.153 60.251 59.018 0.133 0.000 1.733 201 C CB -1.432 26.359 27.740 0.086 0.000 2.010 201 C HN 0.641 nan 8.230 nan 0.000 0.483 202 N N 1.373 120.145 118.700 0.120 0.000 2.120 202 N HA -0.077 4.667 4.740 0.007 0.000 0.188 202 N C 1.824 177.388 175.510 0.089 0.000 1.024 202 N CA 1.746 54.857 53.050 0.101 0.000 0.852 202 N CB -0.578 37.948 38.487 0.065 0.000 1.003 202 N HN 0.557 nan 8.380 nan 0.000 0.424 203 A N 0.183 123.057 122.820 0.090 0.000 1.929 203 A HA -0.050 4.274 4.320 0.007 0.000 0.216 203 A C 2.088 179.723 177.584 0.085 0.000 1.176 203 A CA 0.622 52.698 52.037 0.066 0.000 0.628 203 A CB -0.841 18.190 19.000 0.052 0.000 0.816 203 A HN 0.259 nan 8.150 nan 0.000 0.444 204 F N 1.538 121.486 119.950 -0.003 0.000 2.102 204 F HA -0.169 4.363 4.527 0.008 0.000 0.298 204 F C 2.467 178.230 175.800 -0.061 0.000 1.105 204 F CA 2.313 60.311 58.000 -0.003 0.000 1.239 204 F CB -0.598 38.428 39.000 0.043 0.000 0.991 204 F HN 0.211 nan 8.300 nan 0.000 0.474 205 T N 0.068 114.641 114.554 0.032 0.000 2.746 205 T HA -0.194 4.160 4.350 0.007 0.000 0.267 205 T C 1.424 175.962 174.700 -0.269 0.000 1.039 205 T CA 1.669 63.639 62.100 -0.217 0.000 1.142 205 T CB -0.445 68.450 68.868 0.046 0.000 0.866 205 T HN 0.246 nan 8.240 nan 0.000 0.444 206 D N 1.397 121.729 120.400 -0.114 0.000 2.117 206 D HA -0.021 4.623 4.640 0.007 0.000 0.197 206 D C 2.348 178.585 176.300 -0.106 0.000 0.987 206 D CA 1.273 55.223 54.000 -0.083 0.000 0.829 206 D CB -0.544 40.241 40.800 -0.025 0.000 0.961 206 D HN 0.415 nan 8.370 nan 0.000 0.460 207 A N 0.496 123.243 122.820 -0.121 0.000 1.902 207 A HA -0.121 4.203 4.320 0.007 0.000 0.217 207 A C 2.508 180.000 177.584 -0.154 0.000 1.181 207 A CA 1.182 53.184 52.037 -0.059 0.000 0.623 207 A CB -0.664 18.321 19.000 -0.025 0.000 0.818 207 A HN 0.152 nan 8.150 nan 0.000 0.443 208 V N 0.075 119.772 119.914 -0.362 0.000 2.358 208 V HA -0.231 3.893 4.120 0.007 0.000 0.246 208 V C 2.551 178.488 176.094 -0.263 0.000 1.047 208 V CA 1.830 63.895 62.300 -0.392 0.000 1.035 208 V CB -0.783 30.632 31.823 -0.680 0.000 0.658 208 V HN 0.560 nan 8.190 nan 0.000 0.452 209 L N -0.320 120.741 121.223 -0.269 0.000 2.042 209 L HA -0.221 4.123 4.340 0.007 0.000 0.210 209 L C 2.590 179.414 176.870 -0.076 0.000 1.076 209 L CA 1.764 56.526 54.840 -0.130 0.000 0.749 209 L CB -0.625 41.379 42.059 -0.093 0.000 0.893 209 L HN 0.382 nan 8.230 nan 0.000 0.432 210 E N 0.192 120.345 120.200 -0.079 0.000 2.085 210 E HA -0.226 4.129 4.350 0.007 0.000 0.194 210 E C 2.258 178.812 176.600 -0.076 0.000 0.994 210 E CA 1.313 57.681 56.400 -0.055 0.000 0.801 210 E CB -0.074 29.608 29.700 -0.029 0.000 0.743 210 E HN 0.492 nan 8.360 nan 0.000 0.453 211 I N 0.669 121.174 120.570 -0.107 0.000 2.353 211 I HA -0.186 3.988 4.170 0.007 0.000 0.248 211 I C 2.468 178.539 176.117 -0.077 0.000 1.119 211 I CA 0.681 61.905 61.300 -0.127 0.000 1.417 211 I CB -0.215 37.684 38.000 -0.168 0.000 1.078 211 I HN 0.069 nan 8.210 nan 0.000 0.421 212 A N 0.775 123.563 122.820 -0.053 0.000 1.972 212 A HA -0.177 4.147 4.320 0.007 0.000 0.219 212 A C 2.406 179.987 177.584 -0.005 0.000 1.169 212 A CA 1.334 53.366 52.037 -0.008 0.000 0.635 212 A CB -0.468 18.551 19.000 0.031 0.000 0.810 212 A HN 0.298 nan 8.150 nan 0.000 0.446 213 R N -0.860 119.630 120.500 -0.016 0.000 2.057 213 R HA -0.025 4.319 4.340 0.007 0.000 0.229 213 R C 0.709 176.996 176.300 -0.022 0.000 1.136 213 R CA 1.351 57.444 56.100 -0.013 0.000 0.952 213 R CB -0.110 30.182 30.300 -0.013 0.000 0.848 213 R HN 0.601 nan 8.270 nan 0.000 0.430 214 N N 0.401 119.078 118.700 -0.038 0.000 2.790 214 N HA 0.142 4.886 4.740 0.007 0.000 0.256 214 N C -2.153 173.319 175.510 -0.064 0.000 1.409 214 N CA -1.241 51.783 53.050 -0.043 0.000 0.799 214 N CB 1.409 39.872 38.487 -0.040 0.000 1.170 214 N HN -0.053 nan 8.380 nan 0.000 0.507 215 P HA 0.009 nan 4.420 nan 0.000 0.219 215 P C 0.073 177.327 177.300 -0.078 0.000 1.150 215 P CA 0.844 63.899 63.100 -0.074 0.000 0.814 215 P CB 0.759 32.428 31.700 -0.052 0.000 0.787 216 I N 0.190 120.725 120.570 -0.058 0.000 2.411 216 I HA 0.227 4.402 4.170 0.007 0.000 0.284 216 I C 0.597 176.686 176.117 -0.047 0.000 1.012 216 I CA -0.717 60.551 61.300 -0.052 0.000 1.119 216 I CB 1.664 39.642 38.000 -0.038 0.000 1.261 216 I HN -0.134 nan 8.210 nan 0.000 0.448 217 Q N 0.000 119.769 119.800 -0.052 0.000 2.315 217 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 217 Q CA 0.000 55.778 55.803 -0.041 0.000 1.022 217 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 217 Q HN 0.000 nan 8.270 nan 0.000 0.481