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 2ixj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMAMKATRLA IPDVILFEPR VFGDDRGFFF ESYNQRAFEE ACGHPVSFVQ DATA SEQUENCE DNHSRSARGV LRGLHYQIRQ AQGKLVRATL GEVFDVAVDL RRGSPTFGQW DATA SEQUENCE VGERLSAENK RQMWIPAGFA HGFVVLSEYA EFLYKTTDFW APEHERCIVW DATA SEQUENCE NDPELKIDWP LQDAPLLSEK DRQGKAFADA DCFP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 M N -0.576 119.035 119.600 0.019 0.000 2.139 2 M HA 0.688 5.168 4.480 -0.001 0.000 0.553 2 M C -0.911 175.415 176.300 0.044 0.000 2.194 2 M CA -0.117 55.202 55.300 0.031 0.000 0.612 2 M CB 0.797 33.422 32.600 0.040 0.000 4.177 2 M HN 0.655 nan 8.290 nan 0.000 0.471 3 A N 0.679 123.534 122.820 0.059 0.000 2.268 3 A HA 0.499 4.819 4.320 -0.001 0.000 0.224 3 A C -0.531 177.112 177.584 0.098 0.000 2.862 3 A CA 0.273 52.361 52.037 0.084 0.000 1.769 3 A CB -0.457 18.612 19.000 0.115 0.000 0.244 3 A HN 1.237 nan 8.150 nan 0.000 0.706 4 M N -0.784 118.866 119.600 0.083 0.000 2.307 4 M HA 0.562 5.042 4.480 -0.001 0.000 0.279 4 M C -1.401 174.964 176.300 0.107 0.000 1.080 4 M CA -0.355 55.000 55.300 0.091 0.000 0.964 4 M CB 1.016 33.685 32.600 0.115 0.000 1.825 4 M HN 0.036 nan 8.290 nan 0.000 0.489 5 K N 2.580 123.019 120.400 0.065 0.000 2.484 5 K HA 0.476 4.796 4.320 -0.001 0.000 0.280 5 K C -0.437 176.202 176.600 0.065 0.000 1.013 5 K CA 0.645 56.955 56.287 0.038 0.000 1.029 5 K CB 0.678 33.172 32.500 -0.009 0.000 0.902 5 K HN 0.714 nan 8.250 nan 0.000 0.481 6 A N 2.869 125.683 122.820 -0.009 0.000 2.343 6 A HA 0.476 4.795 4.320 -0.001 0.000 0.308 6 A C -0.829 176.636 177.584 -0.198 0.000 1.092 6 A CA -0.626 51.301 52.037 -0.183 0.000 0.751 6 A CB 1.452 20.385 19.000 -0.111 0.000 1.203 6 A HN 0.561 nan 8.150 nan 0.000 0.452 7 T N 2.737 117.128 114.554 -0.271 0.000 2.881 7 T HA 0.365 4.715 4.350 -0.001 0.000 0.291 7 T C -0.148 174.435 174.700 -0.195 0.000 0.990 7 T CA -0.499 61.492 62.100 -0.182 0.000 0.976 7 T CB 0.877 69.664 68.868 -0.134 0.000 0.970 7 T HN 0.664 nan 8.240 nan 0.000 0.438 8 R N 2.750 123.165 120.500 -0.141 0.000 2.442 8 R HA 0.391 4.731 4.340 -0.001 0.000 0.291 8 R C 0.146 176.389 176.300 -0.095 0.000 1.069 8 R CA -0.270 55.763 56.100 -0.111 0.000 1.022 8 R CB 0.569 30.825 30.300 -0.073 0.000 0.976 8 R HN 0.505 nan 8.270 nan 0.000 0.443 9 L N 1.293 122.461 121.223 -0.092 0.000 2.567 9 L HA 0.237 4.577 4.340 -0.001 0.000 0.238 9 L C 1.772 178.597 176.870 -0.075 0.000 1.168 9 L CA -0.248 54.539 54.840 -0.088 0.000 0.817 9 L CB 0.409 42.410 42.059 -0.096 0.000 1.409 9 L HN 0.715 nan 8.230 nan 0.000 0.502 10 A N 0.637 123.401 122.820 -0.093 0.000 1.948 10 A HA -0.068 4.252 4.320 -0.001 0.000 0.220 10 A C 1.031 178.578 177.584 -0.062 0.000 1.177 10 A CA 1.228 53.209 52.037 -0.094 0.000 0.636 10 A CB -0.739 18.173 19.000 -0.146 0.000 0.815 10 A HN 0.487 nan 8.150 nan 0.000 0.449 11 I N 0.392 120.938 120.570 -0.040 0.000 2.291 11 I HA 0.161 4.331 4.170 -0.001 0.000 0.292 11 I C -1.782 174.353 176.117 0.031 0.000 1.064 11 I CA -1.861 59.458 61.300 0.031 0.000 1.269 11 I CB 1.533 39.610 38.000 0.129 0.000 1.418 11 I HN 0.042 nan 8.210 nan 0.000 0.485 12 P HA -0.109 nan 4.420 nan 0.000 0.221 12 P C 0.730 178.046 177.300 0.027 0.000 1.150 12 P CA 1.079 64.187 63.100 0.013 0.000 0.800 12 P CB 0.196 31.907 31.700 0.017 0.000 0.787 13 D N -0.871 119.572 120.400 0.072 0.000 2.312 13 D HA -0.015 4.624 4.640 -0.001 0.000 0.211 13 D C 0.441 176.723 176.300 -0.031 0.000 0.964 13 D CA 0.609 54.660 54.000 0.086 0.000 0.877 13 D CB 0.029 40.928 40.800 0.165 0.000 0.924 13 D HN 0.063 nan 8.370 nan 0.000 0.515 14 V N 2.364 122.199 119.914 -0.132 0.000 2.461 14 V HA 0.219 4.339 4.120 -0.001 0.000 0.275 14 V C 0.465 176.496 176.094 -0.105 0.000 1.047 14 V CA -0.259 61.904 62.300 -0.229 0.000 0.955 14 V CB 1.325 32.975 31.823 -0.288 0.000 0.988 14 V HN -0.071 nan 8.190 nan 0.000 0.471 15 I N 5.508 126.045 120.570 -0.056 0.000 2.509 15 I HA 0.425 4.595 4.170 -0.001 0.000 0.293 15 I C -0.787 175.161 176.117 -0.283 0.000 1.020 15 I CA -0.819 60.356 61.300 -0.208 0.000 1.088 15 I CB 2.102 39.907 38.000 -0.325 0.000 1.267 15 I HN 0.404 nan 8.210 nan 0.000 0.430 16 L N 6.666 127.681 121.223 -0.348 0.000 2.272 16 L HA 0.538 4.878 4.340 -0.001 0.000 0.289 16 L C -1.202 175.444 176.870 -0.373 0.000 1.032 16 L CA 0.213 54.911 54.840 -0.238 0.000 0.810 16 L CB 0.517 42.498 42.059 -0.129 0.000 1.205 16 L HN 0.253 nan 8.230 nan 0.000 0.422 17 F N 3.181 123.156 119.950 0.043 0.000 2.422 17 F HA 0.507 5.034 4.527 -0.000 0.000 0.333 17 F C 0.329 176.122 175.800 -0.011 0.000 1.095 17 F CA -0.501 57.518 58.000 0.030 0.000 1.038 17 F CB 1.443 40.491 39.000 0.080 0.000 1.156 17 F HN 0.426 nan 8.300 nan 0.000 0.483 18 E N 4.089 124.373 120.200 0.140 0.000 2.220 18 E HA 0.372 4.722 4.350 -0.001 0.000 0.256 18 E C -2.686 173.910 176.600 -0.007 0.000 0.881 18 E CA -2.482 53.927 56.400 0.014 0.000 0.766 18 E CB 1.680 31.356 29.700 -0.040 0.000 1.187 18 E HN 0.191 nan 8.360 nan 0.000 0.419 19 P HA 0.116 nan 4.420 nan 0.000 0.275 19 P C -0.858 176.360 177.300 -0.137 0.000 1.227 19 P CA -0.396 62.676 63.100 -0.047 0.000 0.781 19 P CB 0.579 32.271 31.700 -0.013 0.000 0.906 20 R N 2.051 122.509 120.500 -0.069 0.000 2.537 20 R HA 0.261 4.601 4.340 -0.001 0.000 0.280 20 R C -0.765 175.392 176.300 -0.238 0.000 1.058 20 R CA -0.095 55.887 56.100 -0.197 0.000 1.057 20 R CB 0.098 30.278 30.300 -0.200 0.000 0.973 20 R HN 0.245 nan 8.270 nan 0.000 0.438 21 V N 5.711 125.405 119.914 -0.366 0.000 2.547 21 V HA 0.407 4.527 4.120 -0.001 0.000 0.299 21 V C -0.699 175.193 176.094 -0.337 0.000 1.040 21 V CA -0.478 61.684 62.300 -0.230 0.000 0.913 21 V CB 1.422 33.070 31.823 -0.291 0.000 0.992 21 V HN 0.565 nan 8.190 nan 0.000 0.449 22 F N 2.759 122.828 119.950 0.199 0.000 2.460 22 F HA 0.816 5.343 4.527 -0.001 0.000 0.341 22 F C 0.756 176.708 175.800 0.253 0.000 1.130 22 F CA 0.339 58.469 58.000 0.217 0.000 0.962 22 F CB 1.651 40.818 39.000 0.277 0.000 1.171 22 F HN 0.884 nan 8.300 nan 0.000 0.436 23 G N 3.061 112.045 108.800 0.306 0.000 2.428 23 G HA2 0.177 4.137 3.960 -0.001 0.000 0.202 23 G HA3 0.177 4.137 3.960 -0.001 0.000 0.202 23 G C -1.572 173.453 174.900 0.209 0.000 1.247 23 G CA -0.262 44.997 45.100 0.264 0.000 1.020 23 G HN 0.808 nan 8.290 nan 0.000 0.529 24 D N -2.342 118.196 120.400 0.229 0.000 2.989 24 D HA 0.545 5.185 4.640 -0.001 0.000 0.284 24 D C 0.630 177.111 176.300 0.303 0.000 1.212 24 D CA 0.262 54.380 54.000 0.197 0.000 1.055 24 D CB -0.175 40.695 40.800 0.118 0.000 1.351 24 D HN 0.212 nan 8.370 nan 0.000 0.611 25 D N -0.820 119.712 120.400 0.219 0.000 2.178 25 D HA -0.068 4.572 4.640 -0.001 0.000 0.201 25 D C 1.730 178.126 176.300 0.160 0.000 0.980 25 D CA 0.939 55.080 54.000 0.236 0.000 0.842 25 D CB -0.052 40.832 40.800 0.141 0.000 0.948 25 D HN 0.268 nan 8.370 nan 0.000 0.472 26 R N -0.444 120.120 120.500 0.107 0.000 2.280 26 R HA 0.201 4.540 4.340 -0.001 0.000 0.207 26 R C 0.721 177.031 176.300 0.017 0.000 1.043 26 R CA 0.624 56.755 56.100 0.052 0.000 1.006 26 R CB 0.501 30.830 30.300 0.048 0.000 0.885 26 R HN 0.054 nan 8.270 nan 0.000 0.467 27 G N 0.582 109.407 108.800 0.040 0.000 1.930 27 G HA2 0.307 4.267 3.960 -0.001 0.000 0.286 27 G HA3 0.307 4.267 3.960 -0.001 0.000 0.286 27 G C -1.109 173.871 174.900 0.133 0.000 2.113 27 G CA -0.863 44.236 45.100 -0.001 0.000 0.875 27 G HN 0.111 nan 8.290 nan 0.000 0.543 28 F N 1.291 121.329 119.950 0.148 0.000 2.620 28 F HA 0.948 5.475 4.527 -0.000 0.000 0.320 28 F C -1.670 174.303 175.800 0.287 0.000 1.069 28 F CA -3.379 54.749 58.000 0.213 0.000 0.953 28 F CB 1.810 40.925 39.000 0.192 0.000 1.322 28 F HN 0.402 nan 8.300 nan 0.000 0.479 29 F N 3.304 123.623 119.950 0.615 0.000 2.569 29 F HA 0.783 5.310 4.527 -0.001 0.000 0.312 29 F C -1.896 174.262 175.800 0.598 0.000 1.109 29 F CA -1.575 56.704 58.000 0.466 0.000 0.919 29 F CB 1.888 41.017 39.000 0.216 0.000 1.211 29 F HN 0.655 nan 8.300 nan 0.000 0.446 30 F N 1.855 121.241 119.950 -0.940 0.000 2.631 30 F HA 0.563 5.089 4.527 -0.001 0.000 0.308 30 F C -1.483 173.807 175.800 -0.850 0.000 1.097 30 F CA -1.109 56.505 58.000 -0.644 0.000 0.952 30 F CB 1.256 40.113 39.000 -0.238 0.000 1.307 30 F HN 0.438 nan 8.300 nan 0.000 0.450 31 E N 1.386 121.497 120.200 -0.149 0.000 2.180 31 E HA 0.207 4.556 4.350 -0.001 0.000 0.283 31 E C 0.249 176.885 176.600 0.059 0.000 1.061 31 E CA -0.012 56.349 56.400 -0.066 0.000 0.861 31 E CB 1.186 30.952 29.700 0.110 0.000 1.056 31 E HN 0.754 nan 8.360 nan 0.000 0.407 32 S N 3.493 119.145 115.700 -0.081 0.000 2.558 32 S HA -0.022 4.447 4.470 -0.001 0.000 0.217 32 S C -0.055 174.582 174.600 0.062 0.000 0.975 32 S CA -0.018 58.223 58.200 0.068 0.000 0.912 32 S CB 0.076 63.261 63.200 -0.024 0.000 0.776 32 S HN 0.558 nan 8.310 nan 0.000 0.526 33 Y N 1.068 121.286 120.300 -0.136 0.000 2.409 33 Y HA 0.492 5.041 4.550 -0.001 0.000 0.321 33 Y C -2.057 173.768 175.900 -0.125 0.000 1.209 33 Y CA -1.268 56.711 58.100 -0.201 0.000 1.086 33 Y CB 0.945 39.225 38.460 -0.300 0.000 1.320 33 Y HN 0.140 nan 8.280 nan 0.000 0.440 34 N N 5.869 124.102 118.700 -0.778 0.000 2.519 34 N HA 0.153 4.892 4.740 -0.001 0.000 0.286 34 N C 0.210 175.234 175.510 -0.810 0.000 1.079 34 N CA -0.247 52.436 53.050 -0.612 0.000 0.878 34 N CB 2.206 40.543 38.487 -0.250 0.000 1.375 34 N HN 1.083 nan 8.380 nan 0.000 0.514 35 Q N 2.734 122.072 119.800 -0.771 0.000 2.077 35 Q HA -0.164 4.176 4.340 -0.001 0.000 0.206 35 Q C 1.301 177.201 176.000 -0.167 0.000 0.989 35 Q CA 1.751 57.304 55.803 -0.416 0.000 0.853 35 Q CB 0.270 28.932 28.738 -0.127 0.000 0.907 35 Q HN 0.588 nan 8.270 nan 0.000 0.418 36 R N -0.507 119.906 120.500 -0.144 0.000 2.070 36 R HA -0.136 4.204 4.340 -0.001 0.000 0.233 36 R C 2.372 178.629 176.300 -0.071 0.000 1.137 36 R CA 1.233 57.286 56.100 -0.079 0.000 0.945 36 R CB -0.471 29.793 30.300 -0.061 0.000 0.845 36 R HN 0.319 nan 8.270 nan 0.000 0.430 37 A N 0.833 123.601 122.820 -0.087 0.000 1.883 37 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 37 A C 2.022 179.578 177.584 -0.047 0.000 1.186 37 A CA 1.475 53.481 52.037 -0.052 0.000 0.624 37 A CB -0.790 18.183 19.000 -0.044 0.000 0.822 37 A HN 0.409 nan 8.150 nan 0.000 0.444 38 F N 0.831 120.620 119.950 -0.268 0.000 2.069 38 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 38 F C 2.299 177.976 175.800 -0.205 0.000 1.113 38 F CA 2.321 60.151 58.000 -0.283 0.000 1.214 38 F CB -0.232 38.568 39.000 -0.335 0.000 0.978 38 F HN 0.356 nan 8.300 nan 0.000 0.474 39 E N -0.413 119.760 120.200 -0.045 0.000 2.150 39 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 39 E C 1.962 178.450 176.600 -0.188 0.000 0.985 39 E CA 1.224 57.534 56.400 -0.150 0.000 0.814 39 E CB -0.227 29.459 29.700 -0.024 0.000 0.752 39 E HN 0.422 nan 8.360 nan 0.000 0.466 40 E N 1.104 121.231 120.200 -0.123 0.000 2.150 40 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 40 E C 1.747 178.280 176.600 -0.112 0.000 0.985 40 E CA 1.231 57.577 56.400 -0.090 0.000 0.814 40 E CB -0.080 29.590 29.700 -0.050 0.000 0.752 40 E HN 0.215 nan 8.360 nan 0.000 0.466 41 A N 0.041 122.772 122.820 -0.148 0.000 1.872 41 A HA -0.117 4.202 4.320 -0.001 0.000 0.214 41 A C 2.498 179.955 177.584 -0.212 0.000 1.187 41 A CA 1.356 53.320 52.037 -0.122 0.000 0.614 41 A CB -0.933 18.096 19.000 0.048 0.000 0.826 41 A HN 0.628 nan 8.150 nan 0.000 0.442 42 C N -2.381 116.661 119.300 -0.429 0.000 2.696 42 C HA 0.533 4.992 4.460 -0.001 0.000 0.264 42 C C 1.919 176.753 174.990 -0.259 0.000 1.288 42 C CA 0.355 59.121 59.018 -0.419 0.000 1.717 42 C CB -0.639 26.589 27.740 -0.853 0.000 1.893 42 C HN 1.657 nan 8.230 nan 0.000 0.577 43 G N 0.830 109.497 108.800 -0.221 0.000 2.176 43 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.253 43 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.253 43 G C -0.153 174.761 174.900 0.024 0.000 0.979 43 G CA 0.974 46.040 45.100 -0.056 0.000 0.641 43 G HN 1.346 nan 8.290 nan 0.000 0.530 44 H N -2.019 117.031 119.070 -0.035 0.000 2.990 44 H HA 0.762 5.318 4.556 -0.001 0.000 0.343 44 H C -3.213 172.115 175.328 0.000 0.000 1.270 44 H CA -2.006 54.041 56.048 -0.001 0.000 1.118 44 H CB 0.564 30.346 29.762 0.032 0.000 1.861 44 H HN 0.120 nan 8.280 nan 0.000 0.544 45 P HA 0.255 nan 4.420 nan 0.000 0.275 45 P C -0.813 176.587 177.300 0.166 0.000 1.227 45 P CA -0.459 62.705 63.100 0.107 0.000 0.781 45 P CB 1.138 32.891 31.700 0.089 0.000 0.906 46 V N 1.890 121.839 119.914 0.058 0.000 2.789 46 V HA 0.479 4.598 4.120 -0.001 0.000 0.311 46 V C -0.231 175.740 176.094 -0.206 0.000 1.073 46 V CA -0.452 61.807 62.300 -0.069 0.000 0.921 46 V CB 2.283 34.007 31.823 -0.166 0.000 1.009 46 V HN 0.436 nan 8.190 nan 0.000 0.426 47 S N 3.217 118.735 115.700 -0.303 0.000 2.519 47 S HA 0.733 5.203 4.470 -0.001 0.000 0.309 47 S C -0.984 173.347 174.600 -0.449 0.000 1.100 47 S CA -0.331 57.711 58.200 -0.263 0.000 1.059 47 S CB 0.959 64.100 63.200 -0.099 0.000 1.008 47 S HN 0.464 nan 8.310 nan 0.000 0.478 48 F N 1.995 121.867 119.950 -0.129 0.000 2.404 48 F HA 0.323 4.850 4.527 -0.001 0.000 0.354 48 F C 1.300 176.998 175.800 -0.170 0.000 1.122 48 F CA -0.650 57.244 58.000 -0.177 0.000 1.080 48 F CB 1.350 40.164 39.000 -0.310 0.000 1.131 48 F HN 0.467 nan 8.300 nan 0.000 0.471 49 V N 0.119 119.987 119.914 -0.076 0.000 3.661 49 V HA 0.271 4.391 4.120 -0.001 0.000 0.271 49 V C -0.015 175.969 176.094 -0.182 0.000 1.315 49 V CA 0.307 62.484 62.300 -0.204 0.000 1.072 49 V CB 0.054 31.552 31.823 -0.542 0.000 0.830 49 V HN 0.807 nan 8.190 nan 0.000 0.443 50 Q N 0.335 120.058 119.800 -0.129 0.000 2.320 50 Q HA 0.415 4.755 4.340 -0.001 0.000 0.272 50 Q C -2.188 173.753 176.000 -0.098 0.000 1.023 50 Q CA -0.570 55.198 55.803 -0.059 0.000 0.855 50 Q CB 2.497 31.220 28.738 -0.026 0.000 1.367 50 Q HN 0.479 nan 8.270 nan 0.000 0.406 51 D N 2.517 122.844 120.400 -0.122 0.000 2.362 51 D HA 0.484 5.123 4.640 -0.001 0.000 0.247 51 D C -0.952 175.195 176.300 -0.255 0.000 1.050 51 D CA -0.364 53.495 54.000 -0.236 0.000 0.839 51 D CB 1.348 42.030 40.800 -0.197 0.000 1.283 51 D HN 0.366 nan 8.370 nan 0.000 0.477 52 N N 0.706 119.123 118.700 -0.471 0.000 2.258 52 N HA 0.254 4.994 4.740 -0.001 0.000 0.299 52 N C -1.295 174.074 175.510 -0.234 0.000 1.047 52 N CA -0.485 52.330 53.050 -0.391 0.000 0.814 52 N CB 2.262 40.351 38.487 -0.663 0.000 1.413 52 N HN 0.450 nan 8.380 nan 0.000 0.478 53 H N -0.030 118.965 119.070 -0.125 0.000 2.529 53 H HA 0.521 5.077 4.556 -0.001 0.000 0.348 53 H C -0.796 174.562 175.328 0.050 0.000 1.079 53 H CA -0.451 55.575 56.048 -0.036 0.000 1.198 53 H CB 1.007 30.741 29.762 -0.047 0.000 1.521 53 H HN 0.626 nan 8.280 nan 0.000 0.514 54 S N 4.632 120.538 115.700 0.343 0.000 2.569 54 S HA 0.479 4.949 4.470 -0.001 0.000 0.280 54 S C -1.106 173.687 174.600 0.322 0.000 1.111 54 S CA -1.204 57.193 58.200 0.327 0.000 0.887 54 S CB 2.440 65.836 63.200 0.327 0.000 1.095 54 S HN 0.766 nan 8.310 nan 0.000 0.476 55 R N 1.068 121.717 120.500 0.247 0.000 2.480 55 R HA 0.700 5.040 4.340 -0.001 0.000 0.306 55 R C -1.494 174.940 176.300 0.223 0.000 0.958 55 R CA -0.296 55.935 56.100 0.218 0.000 0.861 55 R CB 1.649 32.028 30.300 0.132 0.000 1.171 55 R HN 0.811 nan 8.270 nan 0.000 0.445 56 S N 1.982 117.845 115.700 0.273 0.000 2.541 56 S HA 0.608 5.077 4.470 -0.001 0.000 0.280 56 S C -0.716 174.044 174.600 0.267 0.000 1.112 56 S CA -0.796 57.546 58.200 0.237 0.000 0.925 56 S CB 1.908 65.228 63.200 0.199 0.000 1.067 56 S HN 0.794 nan 8.310 nan 0.000 0.479 57 A N 1.924 124.840 122.820 0.160 0.000 2.296 57 A HA 0.551 4.871 4.320 -0.001 0.000 0.264 57 A C 0.518 178.018 177.584 -0.141 0.000 1.097 57 A CA -0.457 51.508 52.037 -0.120 0.000 0.811 57 A CB 0.157 19.041 19.000 -0.194 0.000 1.072 57 A HN 0.817 nan 8.150 nan 0.000 0.495 58 R N -0.373 119.981 120.500 -0.243 0.000 2.504 58 R HA 0.225 4.564 4.340 -0.001 0.000 0.291 58 R C 1.229 177.445 176.300 -0.140 0.000 0.974 58 R CA 1.559 57.565 56.100 -0.155 0.000 1.077 58 R CB -0.418 29.781 30.300 -0.168 0.000 0.926 58 R HN 1.692 nan 8.270 nan 0.000 0.407 59 G N 2.424 111.149 108.800 -0.126 0.000 2.179 59 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.260 59 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.260 59 G C 0.089 174.840 174.900 -0.248 0.000 0.977 59 G CA 0.096 45.088 45.100 -0.181 0.000 0.641 59 G HN 0.544 nan 8.290 nan 0.000 0.533 60 V N 1.373 121.163 119.914 -0.207 0.000 2.529 60 V HA 0.443 4.563 4.120 -0.001 0.000 0.292 60 V C 0.792 176.658 176.094 -0.379 0.000 1.028 60 V CA 0.365 62.512 62.300 -0.256 0.000 1.074 60 V CB 1.496 33.224 31.823 -0.158 0.000 0.958 60 V HN 0.425 nan 8.190 nan 0.000 0.481 61 L N 6.990 127.902 121.223 -0.519 0.000 2.333 61 L HA 0.622 4.962 4.340 -0.001 0.000 0.280 61 L C -0.120 176.354 176.870 -0.659 0.000 1.004 61 L CA -0.563 53.866 54.840 -0.685 0.000 0.820 61 L CB 1.258 42.775 42.059 -0.903 0.000 1.247 61 L HN 0.582 nan 8.230 nan 0.000 0.416 62 R N 3.791 123.790 120.500 -0.834 0.000 2.409 62 R HA 0.797 5.136 4.340 -0.001 0.000 0.313 62 R C -0.507 175.332 176.300 -0.769 0.000 0.953 62 R CA -0.435 55.236 56.100 -0.714 0.000 0.849 62 R CB 1.876 31.728 30.300 -0.747 0.000 1.171 62 R HN 0.837 nan 8.270 nan 0.000 0.458 63 G N 1.784 110.111 108.800 -0.789 0.000 2.337 63 G HA2 0.110 4.070 3.960 -0.001 0.000 0.298 63 G HA3 0.110 4.070 3.960 -0.001 0.000 0.298 63 G C -1.815 172.910 174.900 -0.292 0.000 1.335 63 G CA -1.075 43.596 45.100 -0.714 0.000 0.875 63 G HN 0.324 nan 8.290 nan 0.000 0.579 64 L N 1.594 122.818 121.223 0.003 0.000 2.262 64 L HA 0.447 4.786 4.340 -0.001 0.000 0.288 64 L C 0.155 177.209 176.870 0.306 0.000 1.035 64 L CA -0.611 54.287 54.840 0.096 0.000 0.820 64 L CB 0.794 42.991 42.059 0.231 0.000 1.204 64 L HN 0.540 nan 8.230 nan 0.000 0.424 65 H N 3.158 122.412 119.070 0.306 0.000 2.467 65 H HA 0.582 5.138 4.556 -0.001 0.000 0.331 65 H C -1.150 174.480 175.328 0.503 0.000 1.120 65 H CA -0.659 55.583 56.048 0.323 0.000 1.270 65 H CB 1.657 31.585 29.762 0.278 0.000 1.466 65 H HN 0.512 nan 8.280 nan 0.000 0.504 66 Y N -0.899 119.650 120.300 0.416 0.000 2.604 66 Y HA 0.304 4.854 4.550 -0.000 0.000 0.331 66 Y C -1.757 174.324 175.900 0.302 0.000 1.158 66 Y CA -1.237 57.107 58.100 0.407 0.000 1.056 66 Y CB 1.171 39.928 38.460 0.497 0.000 1.330 66 Y HN 0.498 nan 8.280 nan 0.000 0.457 67 Q N 2.455 122.519 119.800 0.439 0.000 2.333 67 Q HA 0.541 4.880 4.340 -0.001 0.000 0.268 67 Q C -0.039 176.092 176.000 0.219 0.000 1.007 67 Q CA -0.579 55.365 55.803 0.236 0.000 0.810 67 Q CB 2.427 31.331 28.738 0.278 0.000 1.264 67 Q HN 0.920 nan 8.270 nan 0.000 0.452 68 I N 0.623 121.154 120.570 -0.065 0.000 2.296 68 I HA -0.024 4.146 4.170 -0.001 0.000 0.242 68 I C 0.805 176.898 176.117 -0.040 0.000 1.087 68 I CA 0.507 61.651 61.300 -0.260 0.000 1.393 68 I CB 0.201 37.995 38.000 -0.345 0.000 1.093 68 I HN 0.410 nan 8.210 nan 0.000 0.421 69 R N 1.818 122.262 120.500 -0.094 0.000 2.531 69 R HA 0.195 4.535 4.340 -0.001 0.000 0.273 69 R C -0.112 176.259 176.300 0.120 0.000 1.070 69 R CA -0.172 55.888 56.100 -0.066 0.000 1.112 69 R CB 0.508 30.589 30.300 -0.364 0.000 1.049 69 R HN 0.263 nan 8.270 nan 0.000 0.508 70 Q N -0.566 119.340 119.800 0.175 0.000 2.452 70 Q HA -0.208 4.131 4.340 -0.001 0.000 0.318 70 Q C -0.732 175.418 176.000 0.251 0.000 1.386 70 Q CA 0.723 56.664 55.803 0.230 0.000 0.872 70 Q CB -1.041 27.867 28.738 0.283 0.000 1.151 70 Q HN 0.742 nan 8.270 nan 0.000 0.417 71 A N 1.388 124.367 122.820 0.264 0.000 2.462 71 A HA 0.314 4.634 4.320 -0.001 0.000 0.243 71 A C 0.238 177.980 177.584 0.263 0.000 1.076 71 A CA 0.347 52.594 52.037 0.349 0.000 0.773 71 A CB 0.465 19.712 19.000 0.411 0.000 1.010 71 A HN 0.416 nan 8.150 nan 0.000 0.493 72 Q N 0.661 120.622 119.800 0.268 0.000 2.337 72 Q HA 0.545 4.885 4.340 -0.001 0.000 0.270 72 Q C 0.067 176.143 176.000 0.128 0.000 1.043 72 Q CA -0.535 55.396 55.803 0.213 0.000 0.794 72 Q CB 2.227 31.124 28.738 0.265 0.000 1.281 72 Q HN 0.895 nan 8.270 nan 0.000 0.446 73 G N 1.891 110.761 108.800 0.118 0.000 2.420 73 G HA2 0.534 4.493 3.960 -0.001 0.000 0.284 73 G HA3 0.534 4.493 3.960 -0.001 0.000 0.284 73 G C -0.771 174.223 174.900 0.158 0.000 1.177 73 G CA -0.380 44.662 45.100 -0.097 0.000 0.841 73 G HN 0.386 nan 8.290 nan 0.000 0.527 74 K N 0.361 120.763 120.400 0.002 0.000 2.482 74 K HA 0.391 4.710 4.320 -0.001 0.000 0.251 74 K C -1.552 175.234 176.600 0.311 0.000 0.936 74 K CA -0.769 55.644 56.287 0.210 0.000 0.791 74 K CB 2.537 35.004 32.500 -0.054 0.000 1.213 74 K HN 0.299 nan 8.250 nan 0.000 0.428 75 L N 4.357 125.796 121.223 0.360 0.000 2.316 75 L HA 0.481 4.821 4.340 -0.001 0.000 0.280 75 L C -1.031 175.846 176.870 0.012 0.000 1.006 75 L CA -0.674 54.320 54.840 0.257 0.000 0.836 75 L CB 1.501 43.602 42.059 0.071 0.000 1.221 75 L HN 0.450 nan 8.230 nan 0.000 0.418 76 V N 3.964 123.875 119.914 -0.006 0.000 2.628 76 V HA 0.904 5.023 4.120 -0.001 0.000 0.306 76 V C -0.568 175.389 176.094 -0.229 0.000 1.045 76 V CA -0.579 61.592 62.300 -0.214 0.000 0.905 76 V CB 1.680 33.421 31.823 -0.137 0.000 0.997 76 V HN 1.028 nan 8.190 nan 0.000 0.436 77 R N 3.237 123.457 120.500 -0.467 0.000 2.734 77 R HA 0.879 5.218 4.340 -0.001 0.000 0.271 77 R C -1.181 174.906 176.300 -0.355 0.000 1.021 77 R CA -0.461 55.471 56.100 -0.280 0.000 0.893 77 R CB 1.956 32.172 30.300 -0.140 0.000 1.244 77 R HN 1.239 nan 8.270 nan 0.000 0.464 78 A N 0.747 123.504 122.820 -0.105 0.000 2.260 78 A HA 0.394 4.714 4.320 -0.001 0.000 0.314 78 A C 0.736 178.311 177.584 -0.014 0.000 1.257 78 A CA -0.369 51.655 52.037 -0.021 0.000 0.871 78 A CB 1.063 20.108 19.000 0.075 0.000 1.166 78 A HN 0.866 nan 8.150 nan 0.000 0.522 79 T N 0.534 115.071 114.554 -0.029 0.000 3.037 79 T HA 0.316 4.665 4.350 -0.001 0.000 0.251 79 T C 0.273 175.017 174.700 0.072 0.000 1.079 79 T CA 0.401 62.519 62.100 0.029 0.000 1.067 79 T CB -0.283 68.579 68.868 -0.009 0.000 0.948 79 T HN 0.457 nan 8.240 nan 0.000 0.496 80 L N 0.843 122.109 121.223 0.072 0.000 2.408 80 L HA 0.664 5.004 4.340 -0.001 0.000 0.268 80 L C 0.466 177.401 176.870 0.108 0.000 0.986 80 L CA 0.578 55.477 54.840 0.100 0.000 0.820 80 L CB 1.508 43.635 42.059 0.112 0.000 1.303 80 L HN 0.506 nan 8.230 nan 0.000 0.411 81 G N 3.213 112.077 108.800 0.107 0.000 2.601 81 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.252 81 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.252 81 G C -0.542 174.418 174.900 0.099 0.000 1.294 81 G CA 0.340 45.505 45.100 0.108 0.000 0.912 81 G HN 0.932 nan 8.290 nan 0.000 0.574 82 E N -1.090 119.173 120.200 0.106 0.000 2.278 82 E HA 0.541 4.890 4.350 -0.001 0.000 0.272 82 E C -0.166 176.517 176.600 0.138 0.000 0.890 82 E CA -0.501 55.965 56.400 0.111 0.000 0.770 82 E CB 1.925 31.684 29.700 0.099 0.000 1.212 82 E HN 1.389 nan 8.360 nan 0.000 0.415 83 V N 1.328 121.335 119.914 0.155 0.000 3.019 83 V HA 0.688 4.808 4.120 -0.001 0.000 0.317 83 V C -0.964 175.298 176.094 0.281 0.000 1.094 83 V CA -0.911 61.511 62.300 0.204 0.000 1.000 83 V CB 1.564 33.439 31.823 0.086 0.000 1.060 83 V HN 0.653 nan 8.190 nan 0.000 0.443 84 F N 2.240 122.300 119.950 0.184 0.000 2.388 84 F HA 0.695 5.221 4.527 -0.001 0.000 0.358 84 F C -0.347 175.589 175.800 0.226 0.000 1.122 84 F CA -0.385 57.723 58.000 0.181 0.000 1.056 84 F CB 1.068 40.181 39.000 0.188 0.000 1.155 84 F HN 0.872 nan 8.300 nan 0.000 0.461 85 D N 4.539 124.802 120.400 -0.227 0.000 2.192 85 D HA 0.620 5.259 4.640 -0.001 0.000 0.246 85 D C -1.562 174.566 176.300 -0.287 0.000 1.042 85 D CA -0.351 53.605 54.000 -0.074 0.000 0.847 85 D CB 1.799 42.681 40.800 0.136 0.000 1.186 85 D HN 0.328 nan 8.370 nan 0.000 0.461 86 V N 2.275 122.119 119.914 -0.118 0.000 2.588 86 V HA 0.790 4.910 4.120 -0.001 0.000 0.304 86 V C -0.445 175.695 176.094 0.077 0.000 1.042 86 V CA -0.790 61.441 62.300 -0.114 0.000 0.877 86 V CB 1.555 33.227 31.823 -0.252 0.000 0.996 86 V HN 0.755 nan 8.190 nan 0.000 0.425 87 A N 4.343 127.242 122.820 0.132 0.000 2.343 87 A HA 0.889 5.209 4.320 -0.001 0.000 0.316 87 A C -1.059 176.716 177.584 0.318 0.000 1.104 87 A CA -0.551 51.623 52.037 0.229 0.000 0.768 87 A CB 1.709 20.764 19.000 0.093 0.000 1.213 87 A HN 0.673 nan 8.150 nan 0.000 0.456 88 V N 2.606 122.721 119.914 0.334 0.000 2.448 88 V HA 0.273 4.393 4.120 -0.001 0.000 0.295 88 V C -0.555 175.519 176.094 -0.033 0.000 1.025 88 V CA -0.648 61.750 62.300 0.164 0.000 0.859 88 V CB 1.716 33.573 31.823 0.058 0.000 0.988 88 V HN 0.940 nan 8.190 nan 0.000 0.431 89 D N 4.440 124.660 120.400 -0.299 0.000 2.339 89 D HA 0.268 4.908 4.640 -0.001 0.000 0.256 89 D C 0.276 176.272 176.300 -0.505 0.000 1.214 89 D CA 0.184 53.670 54.000 -0.857 0.000 0.877 89 D CB 1.080 41.525 40.800 -0.591 0.000 1.111 89 D HN 0.480 nan 8.370 nan 0.000 0.478 90 L N 3.710 124.684 121.223 -0.416 0.000 3.168 90 L HA 0.285 4.625 4.340 -0.001 0.000 0.277 90 L C 0.640 177.691 176.870 0.303 0.000 1.245 90 L CA -0.357 54.501 54.840 0.030 0.000 1.035 90 L CB 0.219 42.300 42.059 0.037 0.000 1.399 90 L HN 0.065 nan 8.230 nan 0.000 0.580 91 R N 1.502 122.068 120.500 0.111 0.000 2.298 91 R HA 0.227 4.567 4.340 -0.001 0.000 0.310 91 R C 0.394 176.749 176.300 0.091 0.000 1.068 91 R CA -0.546 55.601 56.100 0.078 0.000 0.957 91 R CB 0.756 31.017 30.300 -0.066 0.000 1.003 91 R HN 0.117 nan 8.270 nan 0.000 0.454 92 R N 1.819 122.336 120.500 0.027 0.000 2.486 92 R HA -0.146 4.194 4.340 -0.001 0.000 0.304 92 R C 0.662 176.904 176.300 -0.098 0.000 0.913 92 R CA 1.614 57.651 56.100 -0.106 0.000 1.124 92 R CB -0.066 30.205 30.300 -0.049 0.000 0.891 92 R HN 0.996 nan 8.270 nan 0.000 0.410 93 G N 2.534 111.230 108.800 -0.173 0.000 2.184 93 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.264 93 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.264 93 G C 0.139 175.019 174.900 -0.032 0.000 0.975 93 G CA 0.495 45.536 45.100 -0.097 0.000 0.642 93 G HN 0.738 nan 8.290 nan 0.000 0.536 94 S N 0.856 116.560 115.700 0.006 0.000 2.552 94 S HA 0.407 4.877 4.470 -0.001 0.000 0.289 94 S C -0.096 174.549 174.600 0.076 0.000 1.304 94 S CA -0.046 58.187 58.200 0.054 0.000 1.063 94 S CB 0.987 64.233 63.200 0.076 0.000 0.848 94 S HN 0.148 nan 8.310 nan 0.000 0.499 95 P HA 0.079 nan 4.420 nan 0.000 0.233 95 P C 0.668 178.004 177.300 0.059 0.000 1.167 95 P CA 0.652 63.781 63.100 0.049 0.000 0.770 95 P CB -0.033 31.684 31.700 0.029 0.000 0.837 96 T N -5.436 109.155 114.554 0.062 0.000 3.200 96 T HA 0.213 4.562 4.350 -0.001 0.000 0.284 96 T C 0.095 174.814 174.700 0.032 0.000 1.009 96 T CA -0.670 61.450 62.100 0.033 0.000 0.907 96 T CB -1.123 67.747 68.868 0.004 0.000 1.120 96 T HN -0.139 nan 8.240 nan 0.000 0.534 97 F N 3.071 122.995 119.950 -0.043 0.000 2.604 97 F HA 0.363 4.890 4.527 -0.000 0.000 0.393 97 F C 1.467 177.293 175.800 0.043 0.000 1.043 97 F CA 1.434 59.422 58.000 -0.019 0.000 1.227 97 F CB -0.194 38.815 39.000 0.015 0.000 1.016 97 F HN 0.477 nan 8.300 nan 0.000 0.556 98 G N 3.696 112.038 108.800 -0.764 0.000 2.176 98 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.253 98 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.253 98 G C 0.151 174.815 174.900 -0.394 0.000 0.979 98 G CA 0.227 44.941 45.100 -0.643 0.000 0.641 98 G HN 0.743 nan 8.290 nan 0.000 0.530 99 Q N -0.195 119.469 119.800 -0.227 0.000 2.227 99 Q HA 0.574 4.914 4.340 -0.001 0.000 0.245 99 Q C 0.306 176.282 176.000 -0.039 0.000 0.926 99 Q CA -0.591 55.129 55.803 -0.140 0.000 0.895 99 Q CB 1.141 29.797 28.738 -0.138 0.000 1.230 99 Q HN 0.604 nan 8.270 nan 0.000 0.450 100 W N 0.964 122.181 121.300 -0.139 0.000 2.781 100 W HA 0.691 5.351 4.660 -0.001 0.000 0.345 100 W C -1.373 175.100 176.519 -0.077 0.000 1.085 100 W CA -1.125 56.158 57.345 -0.105 0.000 1.198 100 W CB 0.244 29.610 29.460 -0.157 0.000 1.423 100 W HN 0.453 nan 8.180 nan 0.000 0.532 101 V N -0.375 119.595 119.914 0.093 0.000 2.962 101 V HA 1.036 5.155 4.120 -0.001 0.000 0.313 101 V C -0.467 175.707 176.094 0.135 0.000 1.099 101 V CA -0.814 61.445 62.300 -0.068 0.000 0.971 101 V CB 1.292 33.045 31.823 -0.116 0.000 1.028 101 V HN 1.093 nan 8.190 nan 0.000 0.430 102 G N 1.309 110.139 108.800 0.050 0.000 2.731 102 G HA2 0.723 4.682 3.960 -0.001 0.000 0.298 102 G HA3 0.723 4.682 3.960 -0.001 0.000 0.298 102 G C -1.531 173.182 174.900 -0.312 0.000 1.424 102 G CA -0.425 44.520 45.100 -0.259 0.000 1.029 102 G HN 0.676 nan 8.290 nan 0.000 0.518 103 E N 0.741 120.668 120.200 -0.455 0.000 2.340 103 E HA 0.329 4.679 4.350 -0.001 0.000 0.273 103 E C -0.460 176.060 176.600 -0.133 0.000 0.891 103 E CA -0.818 55.477 56.400 -0.175 0.000 0.757 103 E CB 2.687 32.339 29.700 -0.081 0.000 1.231 103 E HN 0.510 nan 8.360 nan 0.000 0.439 104 R N 1.740 122.294 120.500 0.090 0.000 2.267 104 R HA 0.408 4.747 4.340 -0.001 0.000 0.319 104 R C -0.124 176.228 176.300 0.086 0.000 1.067 104 R CA -0.100 56.097 56.100 0.163 0.000 0.936 104 R CB 0.380 30.804 30.300 0.207 0.000 1.006 104 R HN 0.229 nan 8.270 nan 0.000 0.452 105 L N 1.996 123.275 121.223 0.094 0.000 2.346 105 L HA 0.583 4.923 4.340 -0.001 0.000 0.276 105 L C 0.110 177.027 176.870 0.078 0.000 1.006 105 L CA -0.643 54.240 54.840 0.073 0.000 0.817 105 L CB 1.875 43.988 42.059 0.089 0.000 1.272 105 L HN 0.763 nan 8.230 nan 0.000 0.421 106 S N 0.575 116.301 115.700 0.042 0.000 2.688 106 S HA 0.672 5.141 4.470 -0.001 0.000 0.275 106 S C 0.235 174.845 174.600 0.016 0.000 1.175 106 S CA -0.105 58.121 58.200 0.044 0.000 0.818 106 S CB 1.644 64.871 63.200 0.046 0.000 1.157 106 S HN 0.608 nan 8.310 nan 0.000 0.482 107 A N 0.202 123.043 122.820 0.035 0.000 2.016 107 A HA 0.162 4.482 4.320 -0.001 0.000 0.217 107 A C 1.705 179.286 177.584 -0.005 0.000 1.162 107 A CA 1.250 53.312 52.037 0.041 0.000 0.662 107 A CB -0.959 18.093 19.000 0.087 0.000 0.812 107 A HN 0.776 nan 8.150 nan 0.000 0.450 108 E N 1.263 121.457 120.200 -0.010 0.000 2.015 108 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 108 E C 1.790 178.318 176.600 -0.120 0.000 0.991 108 E CA 1.612 57.984 56.400 -0.048 0.000 0.802 108 E CB -0.418 29.274 29.700 -0.014 0.000 0.759 108 E HN 0.825 nan 8.360 nan 0.000 0.447 109 N N 0.851 119.496 118.700 -0.092 0.000 2.512 109 N HA -0.129 4.610 4.740 -0.001 0.000 0.183 109 N C -0.103 175.296 175.510 -0.184 0.000 1.073 109 N CA 0.746 53.725 53.050 -0.119 0.000 0.911 109 N CB -0.048 38.402 38.487 -0.063 0.000 0.964 109 N HN 0.041 nan 8.380 nan 0.000 0.447 110 K N -1.163 119.113 120.400 -0.205 0.000 3.104 110 K HA -0.252 4.068 4.320 -0.001 0.000 0.285 110 K C -0.502 175.991 176.600 -0.178 0.000 1.136 110 K CA 0.721 56.832 56.287 -0.293 0.000 0.842 110 K CB -1.189 30.893 32.500 -0.696 0.000 1.217 110 K HN 0.420 nan 8.250 nan 0.000 0.467 111 R N 1.189 121.636 120.500 -0.089 0.000 2.641 111 R HA 0.189 4.528 4.340 -0.001 0.000 0.269 111 R C 0.217 176.535 176.300 0.030 0.000 1.074 111 R CA 0.251 56.339 56.100 -0.021 0.000 1.133 111 R CB 0.542 30.834 30.300 -0.013 0.000 1.029 111 R HN 0.188 nan 8.270 nan 0.000 0.488 112 Q N 1.489 121.349 119.800 0.101 0.000 2.456 112 Q HA 0.466 4.805 4.340 -0.001 0.000 0.283 112 Q C -1.043 175.083 176.000 0.210 0.000 1.084 112 Q CA -0.849 55.044 55.803 0.150 0.000 0.801 112 Q CB 2.836 31.696 28.738 0.203 0.000 1.434 112 Q HN 0.354 nan 8.270 nan 0.000 0.419 113 M N 1.638 121.361 119.600 0.205 0.000 2.321 113 M HA 0.386 4.866 4.480 -0.001 0.000 0.315 113 M C -1.714 174.796 176.300 0.350 0.000 1.052 113 M CA -0.478 54.950 55.300 0.213 0.000 0.936 113 M CB 2.321 34.980 32.600 0.099 0.000 1.639 113 M HN 0.628 nan 8.290 nan 0.000 0.433 114 W N 6.840 128.276 121.300 0.226 0.000 2.335 114 W HA 0.566 5.225 4.660 -0.001 0.000 0.307 114 W C -2.130 174.405 176.519 0.027 0.000 1.117 114 W CA -0.570 56.936 57.345 0.268 0.000 1.228 114 W CB 0.601 30.366 29.460 0.507 0.000 1.240 114 W HN 0.577 nan 8.180 nan 0.000 0.468 115 I N 9.662 129.908 120.570 -0.540 0.000 2.405 115 I HA 0.210 4.380 4.170 -0.001 0.000 0.280 115 I C -1.973 173.487 176.117 -1.094 0.000 1.027 115 I CA -2.242 58.584 61.300 -0.790 0.000 1.161 115 I CB 1.348 39.117 38.000 -0.384 0.000 1.300 115 I HN 0.124 nan 8.210 nan 0.000 0.463 116 P HA 0.073 nan 4.420 nan 0.000 0.271 116 P C -0.132 176.973 177.300 -0.325 0.000 1.233 116 P CA -0.363 62.199 63.100 -0.897 0.000 0.789 116 P CB 0.544 32.020 31.700 -0.373 0.000 0.951 117 A N 1.283 124.007 122.820 -0.160 0.000 2.587 117 A HA 0.345 4.665 4.320 -0.001 0.000 0.235 117 A C 1.451 178.851 177.584 -0.306 0.000 1.044 117 A CA 1.108 53.067 52.037 -0.131 0.000 0.754 117 A CB -1.649 17.341 19.000 -0.017 0.000 0.968 117 A HN 0.895 nan 8.150 nan 0.000 0.509 118 G N 0.608 108.819 108.800 -0.981 0.000 2.192 118 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.193 118 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.193 118 G C -0.076 174.335 174.900 -0.816 0.000 0.999 118 G CA 0.068 44.303 45.100 -1.440 0.000 0.659 118 G HN 0.734 nan 8.290 nan 0.000 0.503 119 F N 1.143 120.829 119.950 -0.440 0.000 2.538 119 F HA 0.783 5.310 4.527 -0.000 0.000 0.325 119 F C 0.640 176.483 175.800 0.071 0.000 1.066 119 F CA -0.410 57.513 58.000 -0.128 0.000 0.946 119 F CB 2.071 41.008 39.000 -0.105 0.000 1.199 119 F HN 0.250 nan 8.300 nan 0.000 0.473 120 A N 1.471 124.446 122.820 0.257 0.000 2.293 120 A HA 0.497 4.816 4.320 -0.001 0.000 0.302 120 A C -1.240 176.581 177.584 0.395 0.000 1.119 120 A CA -0.302 51.962 52.037 0.377 0.000 0.823 120 A CB 0.636 19.817 19.000 0.302 0.000 1.097 120 A HN 0.864 nan 8.150 nan 0.000 0.491 121 H N 0.138 119.384 119.070 0.293 0.000 2.806 121 H HA 0.629 5.185 4.556 -0.001 0.000 0.367 121 H C -0.601 174.820 175.328 0.154 0.000 1.136 121 H CA 0.122 56.294 56.048 0.206 0.000 1.178 121 H CB 1.934 31.803 29.762 0.178 0.000 1.718 121 H HN 1.017 nan 8.280 nan 0.000 0.540 122 G N 3.123 111.545 108.800 -0.631 0.000 2.698 122 G HA2 0.482 4.441 3.960 -0.001 0.000 0.293 122 G HA3 0.482 4.441 3.960 -0.001 0.000 0.293 122 G C -2.005 172.744 174.900 -0.252 0.000 1.437 122 G CA -0.742 44.082 45.100 -0.460 0.000 0.852 122 G HN 0.543 nan 8.290 nan 0.000 0.499 123 F N -0.656 119.114 119.950 -0.300 0.000 2.645 123 F HA 0.846 5.372 4.527 -0.001 0.000 0.310 123 F C -1.394 174.358 175.800 -0.080 0.000 1.102 123 F CA -1.616 56.314 58.000 -0.116 0.000 0.952 123 F CB 1.944 40.722 39.000 -0.370 0.000 1.326 123 F HN 0.573 nan 8.300 nan 0.000 0.456 124 V N 2.976 123.056 119.914 0.276 0.000 2.604 124 V HA 0.691 4.811 4.120 -0.001 0.000 0.305 124 V C -1.112 175.108 176.094 0.209 0.000 1.043 124 V CA -0.855 61.473 62.300 0.047 0.000 0.888 124 V CB 2.066 33.870 31.823 -0.032 0.000 0.995 124 V HN 0.838 nan 8.190 nan 0.000 0.429 125 V N 7.962 127.940 119.914 0.107 0.000 2.488 125 V HA 0.240 4.359 4.120 -0.001 0.000 0.277 125 V C 0.896 177.027 176.094 0.062 0.000 1.046 125 V CA 0.107 62.486 62.300 0.133 0.000 0.986 125 V CB 1.091 32.980 31.823 0.110 0.000 0.989 125 V HN 0.854 nan 8.190 nan 0.000 0.475 126 L N 3.188 124.463 121.223 0.087 0.000 2.425 126 L HA 0.151 4.490 4.340 -0.001 0.000 0.215 126 L C 1.382 178.270 176.870 0.030 0.000 1.065 126 L CA 0.268 55.139 54.840 0.053 0.000 0.842 126 L CB 0.008 42.116 42.059 0.083 0.000 1.033 126 L HN 0.756 nan 8.230 nan 0.000 0.474 127 S N -0.751 114.978 115.700 0.048 0.000 2.645 127 S HA 0.060 4.529 4.470 -0.001 0.000 0.266 127 S C 0.969 175.567 174.600 -0.003 0.000 1.258 127 S CA -0.536 57.687 58.200 0.037 0.000 0.990 127 S CB 1.666 64.909 63.200 0.071 0.000 0.967 127 S HN 0.236 nan 8.310 nan 0.000 0.556 128 E N 0.044 120.233 120.200 -0.018 0.000 2.108 128 E HA -0.217 4.133 4.350 -0.001 0.000 0.203 128 E C -0.685 175.750 176.600 -0.275 0.000 1.022 128 E CA 1.526 57.856 56.400 -0.117 0.000 0.823 128 E CB 0.006 29.694 29.700 -0.021 0.000 0.744 128 E HN 0.713 nan 8.360 nan 0.000 0.456 129 Y N -2.167 118.162 120.300 0.047 0.000 2.544 129 Y HA 0.564 5.114 4.550 -0.001 0.000 0.342 129 Y C -0.663 175.284 175.900 0.078 0.000 1.062 129 Y CA -0.750 57.386 58.100 0.060 0.000 1.023 129 Y CB 2.319 40.814 38.460 0.058 0.000 1.308 129 Y HN -0.010 nan 8.280 nan 0.000 0.457 130 A N 2.069 125.060 122.820 0.285 0.000 2.393 130 A HA 0.701 5.021 4.320 -0.001 0.000 0.306 130 A C -1.380 176.331 177.584 0.212 0.000 1.050 130 A CA -0.786 51.378 52.037 0.211 0.000 0.724 130 A CB 1.258 20.365 19.000 0.177 0.000 1.248 130 A HN 0.739 nan 8.150 nan 0.000 0.424 131 E N 1.016 121.314 120.200 0.164 0.000 2.151 131 E HA 0.472 4.822 4.350 -0.001 0.000 0.275 131 E C -1.856 174.784 176.600 0.067 0.000 0.936 131 E CA -0.228 56.253 56.400 0.135 0.000 0.777 131 E CB 2.054 31.840 29.700 0.144 0.000 1.108 131 E HN 0.497 nan 8.360 nan 0.000 0.401 132 F N 4.152 124.012 119.950 -0.150 0.000 2.507 132 F HA 0.513 5.039 4.527 -0.001 0.000 0.325 132 F C -1.369 174.310 175.800 -0.201 0.000 1.116 132 F CA -1.024 56.845 58.000 -0.218 0.000 0.930 132 F CB 0.978 39.766 39.000 -0.353 0.000 1.146 132 F HN 0.372 nan 8.300 nan 0.000 0.447 133 L N 6.338 127.178 121.223 -0.638 0.000 2.422 133 L HA 0.813 5.152 4.340 -0.001 0.000 0.264 133 L C -2.085 174.507 176.870 -0.465 0.000 0.984 133 L CA -0.744 53.809 54.840 -0.477 0.000 0.819 133 L CB 2.110 43.885 42.059 -0.474 0.000 1.330 133 L HN 0.653 nan 8.230 nan 0.000 0.410 134 Y N -0.161 119.904 120.300 -0.392 0.000 2.597 134 Y HA 0.779 5.329 4.550 -0.000 0.000 0.340 134 Y C -1.460 174.299 175.900 -0.235 0.000 1.097 134 Y CA -1.286 56.614 58.100 -0.334 0.000 1.037 134 Y CB 1.599 39.902 38.460 -0.262 0.000 1.305 134 Y HN 0.581 nan 8.280 nan 0.000 0.463 135 K N 1.950 122.238 120.400 -0.188 0.000 2.274 135 K HA 0.599 4.919 4.320 -0.001 0.000 0.262 135 K C -0.904 175.819 176.600 0.204 0.000 0.961 135 K CA -0.754 55.361 56.287 -0.286 0.000 0.833 135 K CB 2.055 33.937 32.500 -1.030 0.000 1.102 135 K HN 0.858 nan 8.250 nan 0.000 0.436 136 T N -2.098 112.640 114.554 0.307 0.000 2.932 136 T HA 0.230 4.579 4.350 -0.001 0.000 0.289 136 T C 1.056 175.926 174.700 0.283 0.000 1.039 136 T CA -0.824 61.511 62.100 0.392 0.000 1.024 136 T CB 1.570 70.621 68.868 0.305 0.000 1.090 136 T HN 0.598 nan 8.240 nan 0.000 0.496 137 T N -2.213 112.440 114.554 0.165 0.000 3.081 137 T HA 0.247 4.596 4.350 -0.001 0.000 0.250 137 T C 0.029 174.695 174.700 -0.057 0.000 1.100 137 T CA 0.119 62.203 62.100 -0.026 0.000 1.038 137 T CB -0.103 68.768 68.868 0.006 0.000 0.962 137 T HN 0.661 nan 8.240 nan 0.000 0.516 138 D N -0.466 119.916 120.400 -0.030 0.000 2.599 138 D HA 0.414 5.053 4.640 -0.001 0.000 0.252 138 D C -1.452 174.823 176.300 -0.042 0.000 1.232 138 D CA -1.088 52.858 54.000 -0.089 0.000 0.819 138 D CB 1.538 42.399 40.800 0.102 0.000 1.401 138 D HN 0.062 nan 8.370 nan 0.000 0.429 139 F N 0.782 120.835 119.950 0.171 0.000 2.429 139 F HA 0.228 4.755 4.527 -0.001 0.000 0.348 139 F C 0.586 176.526 175.800 0.232 0.000 1.109 139 F CA -0.675 57.437 58.000 0.187 0.000 1.232 139 F CB 0.479 39.551 39.000 0.119 0.000 1.157 139 F HN 0.233 nan 8.300 nan 0.000 0.564 140 W N 4.495 125.973 121.300 0.298 0.000 2.469 140 W HA 0.477 5.137 4.660 -0.001 0.000 0.321 140 W C -0.866 175.751 176.519 0.164 0.000 1.415 140 W CA -0.890 56.595 57.345 0.233 0.000 1.308 140 W CB 0.218 29.823 29.460 0.242 0.000 1.368 140 W HN 0.502 nan 8.180 nan 0.000 0.546 141 A N 9.820 132.290 122.820 -0.583 0.000 2.363 141 A HA 0.406 4.725 4.320 -0.001 0.000 0.296 141 A C -1.536 175.501 177.584 -0.912 0.000 1.237 141 A CA -1.344 50.255 52.037 -0.729 0.000 0.773 141 A CB 1.300 20.047 19.000 -0.422 0.000 1.153 141 A HN 0.567 nan 8.150 nan 0.000 0.473 142 P HA -0.201 nan 4.420 nan 0.000 0.219 142 P C 0.920 178.021 177.300 -0.331 0.000 1.146 142 P CA 1.332 64.021 63.100 -0.685 0.000 0.808 142 P CB 0.270 31.639 31.700 -0.552 0.000 0.779 143 E N -0.865 119.128 120.200 -0.345 0.000 2.502 143 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 143 E C 0.680 177.313 176.600 0.055 0.000 1.062 143 E CA 0.935 57.230 56.400 -0.175 0.000 0.867 143 E CB -0.637 28.936 29.700 -0.212 0.000 0.888 143 E HN 0.362 nan 8.360 nan 0.000 0.510 144 H N 0.151 119.119 119.070 -0.170 0.000 3.241 144 H HA 0.318 4.873 4.556 -0.000 0.000 0.260 144 H C -0.173 175.073 175.328 -0.136 0.000 1.084 144 H CA -0.414 55.559 56.048 -0.125 0.000 1.203 144 H CB 0.514 30.224 29.762 -0.087 0.000 1.524 144 H HN 0.240 nan 8.280 nan 0.000 0.521 145 E N 1.966 122.140 120.200 -0.044 0.000 2.360 145 E HA 0.174 4.524 4.350 -0.001 0.000 0.269 145 E C -0.047 176.461 176.600 -0.153 0.000 1.022 145 E CA -0.373 55.984 56.400 -0.072 0.000 0.887 145 E CB 0.693 30.378 29.700 -0.026 0.000 0.990 145 E HN 0.080 nan 8.360 nan 0.000 0.426 146 R N 2.279 122.582 120.500 -0.328 0.000 2.923 146 R HA 0.599 4.938 4.340 -0.001 0.000 0.252 146 R C -1.030 175.084 176.300 -0.311 0.000 1.130 146 R CA -0.748 55.098 56.100 -0.423 0.000 1.043 146 R CB 1.468 31.324 30.300 -0.739 0.000 1.205 146 R HN 0.596 nan 8.270 nan 0.000 0.495 147 C N 1.132 120.376 119.300 -0.094 0.000 2.811 147 C HA 0.590 5.049 4.460 -0.001 0.000 0.352 147 C C -0.936 174.198 174.990 0.240 0.000 1.098 147 C CA -0.553 58.571 59.018 0.177 0.000 1.295 147 C CB 0.479 28.354 27.740 0.226 0.000 1.758 147 C HN 0.757 nan 8.230 nan 0.000 0.488 148 I N 4.791 125.562 120.570 0.336 0.000 2.412 148 I HA 0.350 4.520 4.170 -0.001 0.000 0.296 148 I C 0.396 176.637 176.117 0.207 0.000 0.987 148 I CA -0.516 60.952 61.300 0.279 0.000 1.180 148 I CB 1.830 40.032 38.000 0.337 0.000 1.340 148 I HN 0.489 nan 8.210 nan 0.000 0.455 149 V N 7.840 127.841 119.914 0.146 0.000 2.599 149 V HA -0.089 4.031 4.120 -0.001 0.000 0.300 149 V C 1.049 177.186 176.094 0.071 0.000 1.034 149 V CA 0.227 62.590 62.300 0.105 0.000 1.115 149 V CB 0.571 32.410 31.823 0.027 0.000 0.934 149 V HN 0.944 nan 8.190 nan 0.000 0.485 150 W N 7.009 128.293 121.300 -0.028 0.000 2.305 150 W HA -0.235 4.425 4.660 0.000 0.000 0.308 150 W C 1.140 177.723 176.519 0.106 0.000 1.226 150 W CA 1.717 59.043 57.345 -0.032 0.000 1.253 150 W CB -1.044 28.170 29.460 -0.410 0.000 1.146 150 W HN 0.844 nan 8.180 nan 0.000 0.507 151 N N 1.370 119.354 118.700 -1.195 0.000 2.376 151 N HA 0.004 4.744 4.740 -0.001 0.000 0.249 151 N C -0.988 174.199 175.510 -0.539 0.000 1.140 151 N CA -0.082 52.255 53.050 -1.188 0.000 0.870 151 N CB -1.046 36.158 38.487 -2.138 0.000 1.124 151 N HN 0.101 nan 8.380 nan 0.000 0.505 152 D N 1.164 121.391 120.400 -0.289 0.000 2.487 152 D HA 0.043 4.683 4.640 -0.001 0.000 0.243 152 D C -1.356 174.858 176.300 -0.143 0.000 1.154 152 D CA -1.173 52.737 54.000 -0.150 0.000 0.876 152 D CB 1.240 42.018 40.800 -0.038 0.000 1.161 152 D HN 0.093 nan 8.370 nan 0.000 0.478 153 P HA -0.088 nan 4.420 nan 0.000 0.223 153 P C 0.438 177.705 177.300 -0.053 0.000 1.151 153 P CA 0.948 63.999 63.100 -0.082 0.000 0.787 153 P CB 0.244 31.910 31.700 -0.056 0.000 0.788 154 E N -0.628 119.551 120.200 -0.036 0.000 2.060 154 E HA 0.003 4.353 4.350 -0.001 0.000 0.189 154 E C 1.988 178.508 176.600 -0.134 0.000 0.974 154 E CA 0.575 56.955 56.400 -0.033 0.000 0.808 154 E CB -0.498 29.247 29.700 0.076 0.000 0.768 154 E HN 0.193 nan 8.360 nan 0.000 0.453 155 L N 0.729 121.806 121.223 -0.244 0.000 2.017 155 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 155 L C 1.061 177.841 176.870 -0.150 0.000 1.073 155 L CA 0.613 55.294 54.840 -0.265 0.000 0.745 155 L CB -0.359 41.492 42.059 -0.347 0.000 0.894 155 L HN 0.095 nan 8.230 nan 0.000 0.432 156 K N 1.130 121.421 120.400 -0.182 0.000 3.419 156 K HA -0.198 4.122 4.320 -0.001 0.000 0.272 156 K C -0.447 175.983 176.600 -0.282 0.000 0.973 156 K CA 0.320 56.516 56.287 -0.152 0.000 0.749 156 K CB -1.831 30.643 32.500 -0.043 0.000 1.403 156 K HN 0.278 nan 8.250 nan 0.000 0.456 157 I N 1.053 121.240 120.570 -0.639 0.000 2.648 157 I HA -0.025 4.145 4.170 -0.001 0.000 0.284 157 I C 0.924 176.503 176.117 -0.896 0.000 1.153 157 I CA 0.131 60.587 61.300 -1.407 0.000 1.426 157 I CB 0.402 37.458 38.000 -1.574 0.000 1.381 157 I HN 0.298 nan 8.210 nan 0.000 0.571 158 D N 6.657 126.522 120.400 -0.891 0.000 2.631 158 D HA 0.165 4.805 4.640 -0.001 0.000 0.227 158 D C -0.981 175.050 176.300 -0.448 0.000 1.146 158 D CA -0.378 53.428 54.000 -0.323 0.000 1.009 158 D CB 0.024 40.858 40.800 0.057 0.000 1.057 158 D HN 0.163 nan 8.370 nan 0.000 0.509 159 W N 3.523 124.665 121.300 -0.265 0.000 2.381 159 W HA 0.233 4.893 4.660 -0.001 0.000 0.321 159 W C -1.592 174.715 176.519 -0.354 0.000 1.407 159 W CA -1.917 55.230 57.345 -0.330 0.000 1.274 159 W CB 0.416 29.844 29.460 -0.053 0.000 1.310 159 W HN 0.300 nan 8.180 nan 0.000 0.551 160 P HA 0.182 nan 4.420 nan 0.000 0.244 160 P C -0.751 176.501 177.300 -0.080 0.000 1.769 160 P CA 0.304 63.270 63.100 -0.224 0.000 1.102 160 P CB 0.086 31.590 31.700 -0.327 0.000 1.937 161 L N 1.381 122.593 121.223 -0.018 0.000 2.370 161 L HA 0.382 4.721 4.340 -0.001 0.000 0.266 161 L C 1.363 178.227 176.870 -0.009 0.000 1.002 161 L CA -0.425 54.406 54.840 -0.015 0.000 0.818 161 L CB 2.988 45.039 42.059 -0.013 0.000 1.325 161 L HN 0.050 nan 8.230 nan 0.000 0.418 162 Q N -0.172 119.614 119.800 -0.024 0.000 2.353 162 Q HA 0.169 4.509 4.340 -0.001 0.000 0.240 162 Q C -0.610 175.376 176.000 -0.023 0.000 0.868 162 Q CA 0.140 55.933 55.803 -0.017 0.000 0.944 162 Q CB 1.049 29.776 28.738 -0.019 0.000 1.104 162 Q HN 0.559 nan 8.270 nan 0.000 0.531 163 D N -0.281 120.091 120.400 -0.046 0.000 2.350 163 D HA 0.401 5.041 4.640 -0.001 0.000 0.238 163 D C -0.929 175.314 176.300 -0.094 0.000 0.989 163 D CA -0.273 53.691 54.000 -0.060 0.000 0.921 163 D CB 1.724 42.481 40.800 -0.072 0.000 1.297 163 D HN 0.232 nan 8.370 nan 0.000 0.490 164 A N 1.940 124.705 122.820 -0.090 0.000 2.561 164 A HA 0.350 4.669 4.320 -0.001 0.000 0.234 164 A C -2.105 175.308 177.584 -0.284 0.000 1.055 164 A CA -0.423 51.526 52.037 -0.147 0.000 0.756 164 A CB -0.494 18.456 19.000 -0.084 0.000 0.986 164 A HN 0.291 nan 8.150 nan 0.000 0.505 165 P HA 0.459 nan 4.420 nan 0.000 0.276 165 P C -1.094 175.938 177.300 -0.447 0.000 1.252 165 P CA -0.431 62.313 63.100 -0.594 0.000 0.802 165 P CB 0.432 31.494 31.700 -1.062 0.000 1.035 166 L N 1.377 122.378 121.223 -0.369 0.000 2.264 166 L HA 0.370 4.709 4.340 -0.001 0.000 0.287 166 L C 0.003 176.692 176.870 -0.302 0.000 1.039 166 L CA -0.001 54.675 54.840 -0.274 0.000 0.829 166 L CB -0.022 41.923 42.059 -0.189 0.000 1.211 166 L HN 0.152 nan 8.230 nan 0.000 0.427 167 L N 1.818 122.873 121.223 -0.279 0.000 2.334 167 L HA 0.591 4.931 4.340 -0.001 0.000 0.272 167 L C 0.653 177.442 176.870 -0.135 0.000 1.020 167 L CA -0.539 54.151 54.840 -0.250 0.000 0.812 167 L CB 1.995 43.893 42.059 -0.269 0.000 1.264 167 L HN 0.661 nan 8.230 nan 0.000 0.439 168 S N -0.458 115.184 115.700 -0.097 0.000 2.593 168 S HA 0.082 4.552 4.470 -0.001 0.000 0.269 168 S C 0.849 175.441 174.600 -0.013 0.000 1.334 168 S CA -0.421 57.758 58.200 -0.037 0.000 1.015 168 S CB 1.334 64.533 63.200 -0.002 0.000 0.912 168 S HN 0.690 nan 8.310 nan 0.000 0.541 169 E N 1.417 121.619 120.200 0.003 0.000 2.097 169 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 169 E C 1.787 178.406 176.600 0.033 0.000 1.000 169 E CA 1.827 58.236 56.400 0.015 0.000 0.804 169 E CB -0.271 29.439 29.700 0.016 0.000 0.740 169 E HN 0.756 nan 8.360 nan 0.000 0.454 170 K N -0.137 120.291 120.400 0.046 0.000 2.063 170 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 170 K C 1.613 178.267 176.600 0.091 0.000 1.048 170 K CA 1.540 57.867 56.287 0.066 0.000 0.928 170 K CB -0.083 32.465 32.500 0.079 0.000 0.713 170 K HN 0.182 nan 8.250 nan 0.000 0.442 171 D N -0.187 120.269 120.400 0.093 0.000 2.194 171 D HA -0.060 4.580 4.640 -0.001 0.000 0.204 171 D C 1.880 178.238 176.300 0.097 0.000 0.964 171 D CA 0.575 54.636 54.000 0.102 0.000 0.846 171 D CB 0.052 40.870 40.800 0.030 0.000 0.962 171 D HN 0.054 nan 8.370 nan 0.000 0.490 172 R N 0.442 120.981 120.500 0.066 0.000 2.096 172 R HA -0.049 4.291 4.340 -0.001 0.000 0.235 172 R C 1.470 177.820 176.300 0.084 0.000 1.127 172 R CA 0.853 57.002 56.100 0.082 0.000 0.968 172 R CB -0.131 30.196 30.300 0.044 0.000 0.861 172 R HN 0.334 nan 8.270 nan 0.000 0.440 173 Q N -0.288 119.554 119.800 0.069 0.000 2.247 173 Q HA 0.127 4.466 4.340 -0.001 0.000 0.205 173 Q C 0.306 176.349 176.000 0.071 0.000 0.896 173 Q CA -0.333 55.506 55.803 0.060 0.000 0.950 173 Q CB 0.792 29.558 28.738 0.046 0.000 1.054 173 Q HN 0.235 nan 8.270 nan 0.000 0.482 174 G N 1.311 110.168 108.800 0.095 0.000 2.474 174 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.233 174 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.233 174 G C 0.008 174.964 174.900 0.094 0.000 1.278 174 G CA -0.457 44.710 45.100 0.111 0.000 0.861 174 G HN 0.033 nan 8.290 nan 0.000 0.567 175 K N 0.510 120.972 120.400 0.103 0.000 2.355 175 K HA 0.278 4.598 4.320 -0.001 0.000 0.270 175 K C 0.800 177.462 176.600 0.104 0.000 1.003 175 K CA -0.035 56.307 56.287 0.092 0.000 0.957 175 K CB 0.974 33.533 32.500 0.099 0.000 0.939 175 K HN 0.595 nan 8.250 nan 0.000 0.482 176 A N 2.609 125.476 122.820 0.078 0.000 2.462 176 A HA 0.042 4.362 4.320 -0.001 0.000 0.243 176 A C 1.136 178.800 177.584 0.134 0.000 1.076 176 A CA -0.268 51.824 52.037 0.092 0.000 0.773 176 A CB -0.140 18.896 19.000 0.060 0.000 1.010 176 A HN 0.745 nan 8.150 nan 0.000 0.493 177 F N 3.070 123.037 119.950 0.029 0.000 2.063 177 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 177 F C 2.331 178.160 175.800 0.050 0.000 1.109 177 F CA 2.584 60.602 58.000 0.031 0.000 1.212 177 F CB -0.652 38.343 39.000 -0.009 0.000 0.973 177 F HN 0.617 nan 8.300 nan 0.000 0.480 178 A N -0.034 122.762 122.820 -0.039 0.000 1.940 178 A HA -0.301 4.018 4.320 -0.001 0.000 0.221 178 A C 1.906 179.410 177.584 -0.133 0.000 1.190 178 A CA 2.412 54.380 52.037 -0.115 0.000 0.647 178 A CB -1.144 17.865 19.000 0.014 0.000 0.821 178 A HN 0.588 nan 8.150 nan 0.000 0.457 179 D N -0.502 119.861 120.400 -0.062 0.000 2.349 179 D HA 0.304 4.943 4.640 -0.001 0.000 0.215 179 D C 0.745 177.030 176.300 -0.026 0.000 1.016 179 D CA 0.771 54.752 54.000 -0.033 0.000 0.870 179 D CB -0.173 40.628 40.800 0.001 0.000 0.917 179 D HN 0.462 nan 8.370 nan 0.000 0.524 180 A N 1.296 124.090 122.820 -0.044 0.000 2.450 180 A HA 0.105 4.425 4.320 -0.001 0.000 0.255 180 A C 0.060 177.662 177.584 0.030 0.000 1.096 180 A CA -0.252 51.807 52.037 0.037 0.000 0.778 180 A CB 0.423 19.480 19.000 0.094 0.000 1.031 180 A HN -0.136 nan 8.150 nan 0.000 0.494 181 D N 1.180 121.627 120.400 0.078 0.000 2.390 181 D HA 0.361 5.001 4.640 -0.001 0.000 0.249 181 D C 0.086 176.448 176.300 0.103 0.000 1.144 181 D CA 0.290 54.323 54.000 0.055 0.000 0.880 181 D CB 0.926 41.740 40.800 0.023 0.000 1.182 181 D HN 0.498 nan 8.370 nan 0.000 0.451 182 C N 1.425 120.756 119.300 0.051 0.000 2.711 182 C HA 0.495 4.954 4.460 -0.001 0.000 0.410 182 C C 0.072 175.063 174.990 0.001 0.000 1.553 182 C CA -0.766 58.296 59.018 0.074 0.000 1.759 182 C CB 0.447 28.327 27.740 0.233 0.000 2.077 182 C HN 0.470 nan 8.230 nan 0.000 0.483 183 F N 1.717 121.705 119.950 0.062 0.000 2.404 183 F HA 0.397 4.923 4.527 -0.001 0.000 0.345 183 F C -1.534 174.280 175.800 0.022 0.000 1.110 183 F CA -1.396 56.638 58.000 0.056 0.000 1.130 183 F CB 0.145 39.174 39.000 0.049 0.000 1.129 183 F HN 0.335 nan 8.300 nan 0.000 0.500 184 P HA 0.000 nan 4.420 nan 0.000 0.216 184 P CA 0.000 63.166 63.100 0.110 0.000 0.800 184 P CB 0.000 31.748 31.700 0.079 0.000 0.726