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 2fav_1_B DATA FIRST_RESID 3 DATA SEQUENCE PVNQFTGYLK LTDNVAIKCV DIVKEAQSAN PXVIVNAANI HLKHGGGVAG DATA SEQUENCE ALNKATNGAX QKESDDYIKL NGPLTVGGSC LLSGHNLAKK CLHVVGPNLN DATA SEQUENCE AGEDIQLLKA AYENFNSQDI LLAPLLSAGI FGAKPLQSLQ VCVQTVRTQV DATA SEQUENCE YIAVNDKALY EQVVXDYLDN L 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.240 177.300 -0.100 0.000 1.155 3 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 3 P CB 0.000 31.660 31.700 -0.067 0.000 0.726 4 V N -1.660 118.190 119.914 -0.107 0.000 3.093 4 V HA 0.699 4.817 4.120 -0.004 0.000 0.320 4 V C 0.203 176.165 176.094 -0.221 0.000 1.093 4 V CA -0.818 61.392 62.300 -0.149 0.000 1.016 4 V CB 1.465 33.225 31.823 -0.106 0.000 1.096 4 V HN 0.715 nan 8.190 nan 0.000 0.452 5 N N 0.754 119.238 118.700 -0.360 0.000 2.725 5 N HA -0.197 4.541 4.740 -0.004 0.000 0.251 5 N C 0.146 175.266 175.510 -0.650 0.000 1.031 5 N CA 1.249 53.936 53.050 -0.605 0.000 0.720 5 N CB -1.112 37.283 38.487 -0.153 0.000 0.930 5 N HN 0.986 nan 8.380 nan 0.000 0.543 6 Q N -0.255 119.169 119.800 -0.627 0.000 3.254 6 Q HA 0.160 4.497 4.340 -0.004 0.000 0.315 6 Q C -0.322 175.433 176.000 -0.408 0.000 1.405 6 Q CA 0.118 55.691 55.803 -0.384 0.000 0.966 6 Q CB -0.289 28.298 28.738 -0.252 0.000 1.706 6 Q HN 0.244 nan 8.270 nan 0.000 0.525 7 F N 0.580 120.396 119.950 -0.223 0.000 2.427 7 F HA 0.300 4.824 4.527 -0.004 0.000 0.352 7 F C 0.885 176.694 175.800 0.015 0.000 1.100 7 F CA -0.057 57.813 58.000 -0.217 0.000 1.191 7 F CB 1.393 39.837 39.000 -0.926 0.000 1.128 7 F HN -0.045 nan 8.300 nan 0.000 0.533 8 T N 0.867 115.669 114.554 0.413 0.000 2.889 8 T HA 0.515 4.863 4.350 -0.004 0.000 0.315 8 T C 0.176 175.049 174.700 0.289 0.000 1.291 8 T CA -0.105 62.174 62.100 0.299 0.000 1.028 8 T CB 1.336 70.280 68.868 0.127 0.000 1.235 8 T HN 1.060 nan 8.240 nan 0.000 0.491 9 G N 1.561 110.480 108.800 0.199 0.000 2.136 9 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.242 9 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.242 9 G C -0.215 174.686 174.900 0.001 0.000 0.989 9 G CA 0.361 45.495 45.100 0.057 0.000 0.682 9 G HN 0.715 nan 8.290 nan 0.000 0.522 10 Y N -1.350 119.015 120.300 0.108 0.000 2.316 10 Y HA 0.587 5.135 4.550 -0.003 0.000 0.324 10 Y C 0.656 176.580 175.900 0.041 0.000 1.267 10 Y CA -0.895 57.268 58.100 0.106 0.000 1.311 10 Y CB 1.223 39.784 38.460 0.168 0.000 1.267 10 Y HN 0.203 nan 8.280 nan 0.000 0.516 11 L N 4.196 125.507 121.223 0.146 0.000 2.257 11 L HA 0.370 4.707 4.340 -0.004 0.000 0.290 11 L C -0.911 175.937 176.870 -0.037 0.000 1.044 11 L CA -0.912 53.902 54.840 -0.043 0.000 0.810 11 L CB 0.238 42.188 42.059 -0.182 0.000 1.193 11 L HN 0.345 nan 8.230 nan 0.000 0.425 12 K N 6.677 127.035 120.400 -0.069 0.000 2.262 12 K HA 0.193 4.510 4.320 -0.004 0.000 0.288 12 K C 0.880 177.455 176.600 -0.043 0.000 1.090 12 K CA 0.018 56.272 56.287 -0.056 0.000 0.918 12 K CB 0.846 33.331 32.500 -0.025 0.000 1.139 12 K HN 0.769 nan 8.250 nan 0.000 0.462 13 L N 1.021 122.224 121.223 -0.034 0.000 2.109 13 L HA -0.108 4.229 4.340 -0.004 0.000 0.207 13 L C 1.411 178.314 176.870 0.055 0.000 1.086 13 L CA 1.079 55.947 54.840 0.047 0.000 0.760 13 L CB -0.308 41.757 42.059 0.011 0.000 0.910 13 L HN 0.623 nan 8.230 nan 0.000 0.437 14 T N -5.270 109.277 114.554 -0.011 0.000 2.716 14 T HA 0.169 4.517 4.350 -0.004 0.000 0.286 14 T C 0.288 174.963 174.700 -0.042 0.000 1.052 14 T CA -0.207 61.882 62.100 -0.017 0.000 1.024 14 T CB 1.394 70.238 68.868 -0.040 0.000 1.349 14 T HN 0.113 nan 8.240 nan 0.000 0.525 15 D N 0.214 120.591 120.400 -0.038 0.000 2.350 15 D HA -0.096 4.541 4.640 -0.004 0.000 0.216 15 D C 1.096 177.345 176.300 -0.084 0.000 0.968 15 D CA 0.926 54.899 54.000 -0.045 0.000 0.894 15 D CB -0.330 40.456 40.800 -0.025 0.000 0.909 15 D HN 0.683 nan 8.370 nan 0.000 0.520 16 N N 0.042 118.677 118.700 -0.108 0.000 2.166 16 N HA 0.006 4.743 4.740 -0.004 0.000 0.213 16 N C -0.604 174.765 175.510 -0.235 0.000 1.222 16 N CA -0.152 52.807 53.050 -0.153 0.000 0.900 16 N CB 0.925 39.355 38.487 -0.095 0.000 1.055 16 N HN -0.006 nan 8.380 nan 0.000 0.515 17 V N 1.304 121.090 119.914 -0.213 0.000 2.444 17 V HA 0.801 4.918 4.120 -0.004 0.000 0.294 17 V C -0.283 175.669 176.094 -0.236 0.000 1.022 17 V CA -0.880 61.285 62.300 -0.225 0.000 0.850 17 V CB 1.093 32.833 31.823 -0.138 0.000 0.992 17 V HN 0.425 nan 8.190 nan 0.000 0.426 18 A N 5.345 127.967 122.820 -0.329 0.000 2.413 18 A HA 0.968 5.286 4.320 -0.004 0.000 0.307 18 A C -1.150 176.494 177.584 0.100 0.000 1.087 18 A CA -0.639 51.290 52.037 -0.181 0.000 0.750 18 A CB 1.718 20.433 19.000 -0.475 0.000 1.296 18 A HN 0.865 nan 8.150 nan 0.000 0.423 19 I N 0.435 121.181 120.570 0.293 0.000 2.686 19 I HA 0.658 4.825 4.170 -0.004 0.000 0.295 19 I C -0.926 175.333 176.117 0.235 0.000 1.114 19 I CA -0.581 60.902 61.300 0.306 0.000 1.038 19 I CB 1.896 40.006 38.000 0.184 0.000 1.238 19 I HN 0.739 nan 8.210 nan 0.000 0.420 20 K N 5.974 126.383 120.400 0.015 0.000 2.502 20 K HA 0.418 4.736 4.320 -0.004 0.000 0.257 20 K C -1.796 174.598 176.600 -0.343 0.000 0.938 20 K CA -0.668 55.413 56.287 -0.343 0.000 0.819 20 K CB 1.981 33.910 32.500 -0.951 0.000 1.333 20 K HN 0.684 nan 8.250 nan 0.000 0.434 21 C N 4.835 123.709 119.300 -0.710 0.000 2.192 21 C HA 0.696 5.154 4.460 -0.004 0.000 0.337 21 C C -0.656 174.123 174.990 -0.352 0.000 1.103 21 C CA -0.121 58.532 59.018 -0.608 0.000 1.581 21 C CB -1.089 26.027 27.740 -1.040 0.000 2.070 21 C HN 0.488 nan 8.230 nan 0.000 0.485 22 V N 5.308 125.102 119.914 -0.200 0.000 3.098 22 V HA 0.387 4.504 4.120 -0.004 0.000 0.294 22 V C -0.936 175.119 176.094 -0.065 0.000 1.351 22 V CA -0.468 61.753 62.300 -0.131 0.000 0.999 22 V CB 2.327 34.070 31.823 -0.133 0.000 1.104 22 V HN 0.848 nan 8.190 nan 0.000 0.438 23 D N 3.275 123.646 120.400 -0.048 0.000 2.425 23 D HA 0.131 4.769 4.640 -0.004 0.000 0.247 23 D C 1.121 177.418 176.300 -0.006 0.000 1.147 23 D CA 0.647 54.633 54.000 -0.024 0.000 0.879 23 D CB 1.142 41.927 40.800 -0.025 0.000 1.179 23 D HN 0.578 nan 8.370 nan 0.000 0.456 24 I N 3.642 124.216 120.570 0.006 0.000 2.394 24 I HA -0.211 3.956 4.170 -0.004 0.000 0.251 24 I C 1.468 177.595 176.117 0.016 0.000 1.136 24 I CA 0.769 62.085 61.300 0.026 0.000 1.425 24 I CB 0.241 38.256 38.000 0.026 0.000 1.079 24 I HN 0.406 nan 8.210 nan 0.000 0.425 25 V N 1.164 121.077 119.914 -0.002 0.000 2.307 25 V HA -0.228 3.890 4.120 -0.004 0.000 0.245 25 V C 2.523 178.612 176.094 -0.009 0.000 1.045 25 V CA 1.505 63.799 62.300 -0.010 0.000 1.024 25 V CB -0.790 31.023 31.823 -0.017 0.000 0.651 25 V HN 0.331 nan 8.190 nan 0.000 0.449 26 K N 0.202 120.596 120.400 -0.011 0.000 2.063 26 K HA -0.212 4.106 4.320 -0.004 0.000 0.208 26 K C 2.121 178.716 176.600 -0.009 0.000 1.048 26 K CA 1.664 57.942 56.287 -0.016 0.000 0.928 26 K CB -0.367 32.119 32.500 -0.023 0.000 0.713 26 K HN 0.492 nan 8.250 nan 0.000 0.442 27 E N 0.976 121.183 120.200 0.011 0.000 2.106 27 E HA -0.060 4.287 4.350 -0.004 0.000 0.192 27 E C 1.772 178.394 176.600 0.038 0.000 0.984 27 E CA 1.314 57.742 56.400 0.047 0.000 0.806 27 E CB -0.202 29.565 29.700 0.111 0.000 0.750 27 E HN 0.220 nan 8.360 nan 0.000 0.458 28 A N 0.502 123.338 122.820 0.027 0.000 1.908 28 A HA -0.272 4.046 4.320 -0.004 0.000 0.218 28 A C 2.176 179.736 177.584 -0.040 0.000 1.181 28 A CA 1.870 53.905 52.037 -0.003 0.000 0.627 28 A CB -0.657 18.340 19.000 -0.005 0.000 0.818 28 A HN 0.379 nan 8.150 nan 0.000 0.445 29 Q N -0.147 119.634 119.800 -0.032 0.000 2.084 29 Q HA -0.157 4.181 4.340 -0.004 0.000 0.202 29 Q C 2.480 178.446 176.000 -0.057 0.000 0.978 29 Q CA 2.043 57.822 55.803 -0.041 0.000 0.844 29 Q CB -0.228 28.492 28.738 -0.030 0.000 0.898 29 Q HN 0.872 nan 8.270 nan 0.000 0.426 30 S N -0.434 115.232 115.700 -0.056 0.000 2.425 30 S HA 0.106 4.574 4.470 -0.004 0.000 0.225 30 S C 1.970 176.492 174.600 -0.129 0.000 1.024 30 S CA 0.493 58.650 58.200 -0.072 0.000 0.951 30 S CB 0.125 63.296 63.200 -0.048 0.000 0.796 30 S HN 0.324 nan 8.310 nan 0.000 0.498 31 A N 1.757 124.471 122.820 -0.177 0.000 2.072 31 A HA 0.241 4.559 4.320 -0.004 0.000 0.216 31 A C 1.050 178.380 177.584 -0.424 0.000 1.156 31 A CA 0.543 52.336 52.037 -0.407 0.000 0.701 31 A CB -0.846 17.789 19.000 -0.609 0.000 0.816 31 A HN 0.564 nan 8.150 nan 0.000 0.458 32 N N -0.661 117.890 118.700 -0.248 0.000 2.688 32 N HA -0.106 4.631 4.740 -0.004 0.000 0.258 32 N C -2.405 172.967 175.510 -0.230 0.000 1.016 32 N CA 0.883 53.815 53.050 -0.197 0.000 0.747 32 N CB -0.760 37.628 38.487 -0.165 0.000 0.895 32 N HN 0.371 nan 8.380 nan 0.000 0.543 36 I N 3.785 124.302 120.570 -0.088 0.000 2.530 36 I HA 0.742 4.910 4.170 -0.004 0.000 0.297 36 I C -0.687 175.315 176.117 -0.190 0.000 1.011 36 I CA -0.767 60.472 61.300 -0.102 0.000 1.107 36 I CB 1.944 39.901 38.000 -0.073 0.000 1.285 36 I HN 0.462 nan 8.210 nan 0.000 0.436 37 V N 6.484 126.271 119.914 -0.211 0.000 2.439 37 V HA 0.340 4.457 4.120 -0.004 0.000 0.282 37 V C -0.094 175.889 176.094 -0.186 0.000 1.039 37 V CA -0.555 61.591 62.300 -0.257 0.000 0.913 37 V CB 1.434 33.029 31.823 -0.381 0.000 0.983 37 V HN 0.725 nan 8.190 nan 0.000 0.460 38 N N 3.175 121.739 118.700 -0.227 0.000 2.443 38 N HA 0.578 5.316 4.740 -0.004 0.000 0.295 38 N C -0.381 175.103 175.510 -0.043 0.000 1.076 38 N CA -0.377 52.576 53.050 -0.162 0.000 0.919 38 N CB 1.805 40.131 38.487 -0.269 0.000 1.176 38 N HN 0.804 nan 8.380 nan 0.000 0.487 39 A N 2.105 124.909 122.820 -0.027 0.000 2.366 39 A HA 0.709 5.027 4.320 -0.004 0.000 0.322 39 A C -0.105 177.465 177.584 -0.024 0.000 1.397 39 A CA -0.493 51.530 52.037 -0.024 0.000 0.984 39 A CB -0.588 18.372 19.000 -0.066 0.000 1.149 39 A HN 0.775 nan 8.150 nan 0.000 0.540 40 A N 3.153 126.009 122.820 0.061 0.000 2.282 40 A HA 0.766 5.084 4.320 -0.004 0.000 0.324 40 A C 0.129 177.795 177.584 0.136 0.000 1.119 40 A CA -0.595 51.524 52.037 0.136 0.000 0.880 40 A CB 0.624 19.767 19.000 0.238 0.000 1.294 40 A HN 0.999 nan 8.150 nan 0.000 0.493 41 N N -1.368 117.430 118.700 0.163 0.000 2.483 41 N HA 0.389 5.126 4.740 -0.004 0.000 0.285 41 N C 0.627 176.197 175.510 0.100 0.000 1.210 41 N CA -0.251 52.936 53.050 0.228 0.000 0.931 41 N CB 0.478 39.136 38.487 0.285 0.000 1.220 41 N HN 0.676 nan 8.380 nan 0.000 0.542 42 I N -3.711 116.870 120.570 0.017 0.000 2.700 42 I HA -0.096 4.072 4.170 -0.004 0.000 0.261 42 I C 0.408 176.352 176.117 -0.289 0.000 1.219 42 I CA 1.107 62.318 61.300 -0.148 0.000 1.463 42 I CB -0.427 37.430 38.000 -0.239 0.000 1.092 42 I HN 0.456 nan 8.210 nan 0.000 0.452 43 H N 1.868 120.959 119.070 0.036 0.000 2.551 43 H HA 0.359 4.913 4.556 -0.004 0.000 0.271 43 H C 1.038 176.329 175.328 -0.061 0.000 0.984 43 H CA 0.013 56.062 56.048 0.002 0.000 1.164 43 H CB 0.459 30.217 29.762 -0.007 0.000 1.437 43 H HN 0.323 nan 8.280 nan 0.000 0.550 44 L N 1.032 122.242 121.223 -0.022 0.000 3.717 44 L HA -0.236 4.101 4.340 -0.004 0.000 0.414 44 L C -0.441 176.100 176.870 -0.547 0.000 1.228 44 L CA 0.579 55.288 54.840 -0.219 0.000 0.918 44 L CB -1.049 40.887 42.059 -0.206 0.000 1.865 44 L HN 0.109 nan 8.230 nan 0.000 0.922 45 K N 1.029 121.266 120.400 -0.273 0.000 2.263 45 K HA 0.305 4.623 4.320 -0.004 0.000 0.282 45 K C 0.242 176.719 176.600 -0.205 0.000 1.089 45 K CA -0.401 55.730 56.287 -0.260 0.000 0.907 45 K CB 0.520 32.979 32.500 -0.068 0.000 1.148 45 K HN 0.082 nan 8.250 nan 0.000 0.470 46 H N 2.213 121.297 119.070 0.023 0.000 3.118 46 H HA 0.118 4.672 4.556 -0.004 0.000 0.266 46 H C 1.027 176.357 175.328 0.004 0.000 1.465 46 H CA -0.105 55.952 56.048 0.015 0.000 1.460 46 H CB 0.012 29.787 29.762 0.021 0.000 1.661 46 H HN 0.740 nan 8.280 nan 0.000 0.516 47 G N 1.914 110.767 108.800 0.089 0.000 3.411 47 G HA2 0.287 4.244 3.960 -0.004 0.000 0.186 47 G HA3 0.287 4.244 3.960 -0.004 0.000 0.186 47 G C 0.895 175.813 174.900 0.030 0.000 1.766 47 G CA 0.017 45.146 45.100 0.047 0.000 0.971 47 G HN 0.628 nan 8.290 nan 0.000 0.590 48 G N -0.961 107.845 108.800 0.011 0.000 2.597 48 G HA2 0.441 4.398 3.960 -0.004 0.000 0.283 48 G HA3 0.441 4.398 3.960 -0.004 0.000 0.283 48 G C 1.203 176.092 174.900 -0.018 0.000 1.319 48 G CA 0.892 45.991 45.100 -0.003 0.000 1.054 48 G HN 1.838 nan 8.290 nan 0.000 0.583 49 G N -1.794 106.992 108.800 -0.024 0.000 2.602 49 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.306 49 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.306 49 G C 1.273 176.155 174.900 -0.031 0.000 1.301 49 G CA 1.300 46.380 45.100 -0.034 0.000 0.974 49 G HN 1.386 nan 8.290 nan 0.000 0.547 50 V N 1.052 120.942 119.914 -0.040 0.000 2.287 50 V HA -0.097 4.021 4.120 -0.004 0.000 0.248 50 V C 3.468 179.532 176.094 -0.050 0.000 1.053 50 V CA 3.515 65.792 62.300 -0.038 0.000 1.027 50 V CB -1.407 30.394 31.823 -0.037 0.000 0.646 50 V HN 1.411 nan 8.190 nan 0.000 0.447 51 A N 0.352 123.144 122.820 -0.047 0.000 1.908 51 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 51 A C 2.422 179.990 177.584 -0.028 0.000 1.181 51 A CA 2.076 54.080 52.037 -0.056 0.000 0.627 51 A CB -1.261 17.784 19.000 0.075 0.000 0.818 51 A HN 0.549 nan 8.150 nan 0.000 0.445 52 G N -0.725 108.085 108.800 0.016 0.000 2.422 52 G HA2 0.028 3.986 3.960 -0.004 0.000 0.218 52 G HA3 0.028 3.986 3.960 -0.004 0.000 0.218 52 G C 1.721 176.618 174.900 -0.004 0.000 1.146 52 G CA 1.432 46.547 45.100 0.026 0.000 0.769 52 G HN 0.793 nan 8.290 nan 0.000 0.547 53 A N 0.650 123.458 122.820 -0.019 0.000 1.873 53 A HA 0.123 4.441 4.320 -0.004 0.000 0.215 53 A C 2.442 180.003 177.584 -0.038 0.000 1.186 53 A CA 1.220 53.242 52.037 -0.025 0.000 0.616 53 A CB -0.427 18.559 19.000 -0.023 0.000 0.823 53 A HN 0.339 nan 8.150 nan 0.000 0.442 54 L N -0.405 120.783 121.223 -0.060 0.000 2.012 54 L HA -0.237 4.100 4.340 -0.004 0.000 0.210 54 L C 2.583 179.403 176.870 -0.083 0.000 1.073 54 L CA 1.825 56.618 54.840 -0.079 0.000 0.748 54 L CB -0.743 41.245 42.059 -0.120 0.000 0.891 54 L HN 0.525 nan 8.230 nan 0.000 0.431 55 N N 0.638 119.285 118.700 -0.088 0.000 2.069 55 N HA -0.257 4.480 4.740 -0.004 0.000 0.191 55 N C 1.820 177.302 175.510 -0.047 0.000 1.031 55 N CA 1.639 54.652 53.050 -0.063 0.000 0.852 55 N CB -0.105 38.391 38.487 0.016 0.000 1.018 55 N HN 0.136 nan 8.380 nan 0.000 0.423 56 K N -0.258 120.126 120.400 -0.027 0.000 2.074 56 K HA -0.140 4.178 4.320 -0.004 0.000 0.209 56 K C 1.779 178.360 176.600 -0.031 0.000 1.048 56 K CA 1.476 57.749 56.287 -0.023 0.000 0.926 56 K CB -0.357 32.134 32.500 -0.014 0.000 0.713 56 K HN 0.280 nan 8.250 nan 0.000 0.444 57 A N 0.441 123.240 122.820 -0.035 0.000 2.070 57 A HA -0.117 4.200 4.320 -0.004 0.000 0.220 57 A C 1.917 179.478 177.584 -0.037 0.000 1.159 57 A CA 2.002 54.020 52.037 -0.032 0.000 0.656 57 A CB -0.715 18.268 19.000 -0.029 0.000 0.800 57 A HN 0.617 nan 8.150 nan 0.000 0.453 58 T N -3.604 110.911 114.554 -0.064 0.000 3.144 58 T HA 0.159 4.507 4.350 -0.004 0.000 0.249 58 T C 0.359 175.006 174.700 -0.088 0.000 1.089 58 T CA 0.400 62.443 62.100 -0.096 0.000 0.989 58 T CB -0.936 67.786 68.868 -0.244 0.000 0.992 58 T HN 0.572 nan 8.240 nan 0.000 0.540 59 N N 1.033 119.700 118.700 -0.055 0.000 2.721 59 N HA -0.169 4.569 4.740 -0.004 0.000 0.249 59 N C 0.989 176.473 175.510 -0.045 0.000 1.072 59 N CA 0.577 53.604 53.050 -0.039 0.000 0.710 59 N CB -1.546 36.926 38.487 -0.025 0.000 0.993 59 N HN 0.821 nan 8.380 nan 0.000 0.547 60 G N -2.315 106.451 108.800 -0.056 0.000 2.179 60 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.260 60 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.260 60 G C 0.498 175.353 174.900 -0.074 0.000 0.977 60 G CA 0.601 45.675 45.100 -0.044 0.000 0.641 60 G HN 1.037 nan 8.290 nan 0.000 0.533 64 K N 1.195 121.623 120.400 0.046 0.000 2.057 64 K HA -0.088 4.230 4.320 -0.004 0.000 0.206 64 K C 1.671 178.320 176.600 0.082 0.000 1.050 64 K CA 1.672 57.989 56.287 0.049 0.000 0.935 64 K CB -0.141 32.382 32.500 0.038 0.000 0.715 64 K HN 0.495 nan 8.250 nan 0.000 0.439 65 E N 0.795 121.069 120.200 0.122 0.000 2.051 65 E HA -0.133 4.215 4.350 -0.004 0.000 0.192 65 E C 1.799 178.485 176.600 0.143 0.000 0.991 65 E CA 1.314 57.812 56.400 0.163 0.000 0.799 65 E CB 0.164 30.025 29.700 0.268 0.000 0.748 65 E HN 0.117 nan 8.360 nan 0.000 0.449 66 S N 1.116 116.886 115.700 0.117 0.000 2.370 66 S HA -0.168 4.300 4.470 -0.004 0.000 0.226 66 S C 1.475 176.127 174.600 0.087 0.000 1.033 66 S CA 1.376 59.612 58.200 0.060 0.000 1.011 66 S CB -0.351 62.854 63.200 0.008 0.000 0.852 66 S HN 0.341 nan 8.310 nan 0.000 0.457 67 D N 1.479 121.912 120.400 0.055 0.000 2.104 67 D HA -0.097 4.541 4.640 -0.004 0.000 0.194 67 D C 1.618 177.954 176.300 0.060 0.000 0.994 67 D CA 1.055 55.081 54.000 0.043 0.000 0.830 67 D CB -0.512 40.301 40.800 0.023 0.000 0.959 67 D HN 0.283 nan 8.370 nan 0.000 0.452 68 D N -0.454 119.990 120.400 0.074 0.000 2.117 68 D HA -0.176 4.461 4.640 -0.004 0.000 0.197 68 D C 1.963 178.302 176.300 0.065 0.000 0.987 68 D CA 0.661 54.699 54.000 0.063 0.000 0.829 68 D CB -0.532 40.312 40.800 0.073 0.000 0.961 68 D HN 0.331 nan 8.370 nan 0.000 0.460 69 Y N 1.337 121.641 120.300 0.007 0.000 2.114 69 Y HA -0.198 4.350 4.550 -0.004 0.000 0.284 69 Y C 2.156 178.055 175.900 -0.001 0.000 1.143 69 Y CA 1.371 59.473 58.100 0.003 0.000 1.135 69 Y CB -0.137 38.320 38.460 -0.005 0.000 0.980 69 Y HN -0.139 nan 8.280 nan 0.000 0.499 70 I N 0.677 121.317 120.570 0.117 0.000 2.315 70 I HA -0.215 3.952 4.170 -0.004 0.000 0.248 70 I C 2.249 178.341 176.117 -0.042 0.000 1.117 70 I CA 1.433 62.761 61.300 0.047 0.000 1.404 70 I CB -1.196 36.882 38.000 0.130 0.000 1.071 70 I HN 0.232 nan 8.210 nan 0.000 0.419 71 K N 1.634 122.018 120.400 -0.027 0.000 2.032 71 K HA -0.149 4.169 4.320 -0.004 0.000 0.209 71 K C 2.052 178.608 176.600 -0.073 0.000 1.048 71 K CA 1.622 57.889 56.287 -0.034 0.000 0.927 71 K CB -0.479 32.011 32.500 -0.017 0.000 0.712 71 K HN 0.228 nan 8.250 nan 0.000 0.441 72 L N 0.281 121.429 121.223 -0.124 0.000 2.179 72 L HA -0.026 4.312 4.340 -0.004 0.000 0.208 72 L C 1.751 178.506 176.870 -0.191 0.000 1.096 72 L CA 1.003 55.757 54.840 -0.144 0.000 0.779 72 L CB -0.137 41.831 42.059 -0.153 0.000 0.922 72 L HN 0.272 nan 8.230 nan 0.000 0.443 73 N N -0.977 117.540 118.700 -0.306 0.000 2.294 73 N HA 0.136 4.874 4.740 -0.004 0.000 0.186 73 N C 0.811 176.226 175.510 -0.159 0.000 1.107 73 N CA 0.875 53.738 53.050 -0.312 0.000 0.884 73 N CB 1.067 39.142 38.487 -0.686 0.000 1.030 73 N HN 0.279 nan 8.380 nan 0.000 0.482 74 G N 2.256 110.993 108.800 -0.105 0.000 2.828 74 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.463 74 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.463 74 G C -2.859 172.045 174.900 0.006 0.000 1.394 74 G CA -0.850 44.237 45.100 -0.022 0.000 0.862 74 G HN 0.041 nan 8.290 nan 0.000 0.540 75 P HA 0.444 nan 4.420 nan 0.000 0.272 75 P C 0.760 178.044 177.300 -0.026 0.000 1.230 75 P CA -0.399 62.660 63.100 -0.069 0.000 0.788 75 P CB 0.544 32.077 31.700 -0.278 0.000 0.949 76 L N 0.504 121.714 121.223 -0.021 0.000 2.470 76 L HA 0.285 4.623 4.340 -0.004 0.000 0.243 76 L C 1.404 178.260 176.870 -0.024 0.000 1.227 76 L CA -0.085 54.765 54.840 0.016 0.000 0.824 76 L CB -0.211 41.867 42.059 0.032 0.000 1.175 76 L HN 0.479 nan 8.230 nan 0.000 0.503 77 T N -2.451 112.103 114.554 0.001 0.000 2.945 77 T HA 0.492 4.840 4.350 -0.004 0.000 0.286 77 T C -0.248 174.452 174.700 -0.000 0.000 1.025 77 T CA -0.860 61.235 62.100 -0.009 0.000 1.039 77 T CB 1.574 70.442 68.868 -0.000 0.000 1.068 77 T HN 0.176 nan 8.240 nan 0.000 0.497 78 V N 2.252 122.160 119.914 -0.010 0.000 2.540 78 V HA 0.418 4.535 4.120 -0.004 0.000 0.297 78 V C 1.786 177.882 176.094 0.004 0.000 1.024 78 V CA 1.421 63.719 62.300 -0.004 0.000 1.105 78 V CB -0.176 31.628 31.823 -0.032 0.000 0.938 78 V HN 1.472 nan 8.190 nan 0.000 0.482 79 G N 3.503 112.312 108.800 0.014 0.000 2.217 79 G HA2 -0.143 3.814 3.960 -0.004 0.000 0.246 79 G HA3 -0.143 3.814 3.960 -0.004 0.000 0.246 79 G C 0.523 175.438 174.900 0.026 0.000 0.990 79 G CA -0.018 45.088 45.100 0.010 0.000 0.627 79 G HN 1.321 nan 8.290 nan 0.000 0.522 80 G N -0.337 108.484 108.800 0.034 0.000 2.535 80 G HA2 0.811 4.769 3.960 -0.004 0.000 0.303 80 G HA3 0.811 4.769 3.960 -0.004 0.000 0.303 80 G C 0.147 175.081 174.900 0.057 0.000 1.237 80 G CA 0.819 45.946 45.100 0.045 0.000 0.986 80 G HN 1.724 nan 8.290 nan 0.000 0.494 81 S N -2.659 113.076 115.700 0.059 0.000 2.607 81 S HA 0.669 5.136 4.470 -0.004 0.000 0.273 81 S C -0.610 174.006 174.600 0.027 0.000 1.148 81 S CA -0.489 57.746 58.200 0.058 0.000 0.833 81 S CB 1.201 64.443 63.200 0.070 0.000 1.130 81 S HN 1.783 nan 8.310 nan 0.000 0.470 82 C N 0.491 119.785 119.300 -0.009 0.000 2.888 82 C HA 0.848 5.306 4.460 -0.004 0.000 0.308 82 C C -0.985 173.983 174.990 -0.037 0.000 1.213 82 C CA -0.864 58.096 59.018 -0.096 0.000 1.461 82 C CB 0.168 27.648 27.740 -0.434 0.000 1.934 82 C HN 1.013 nan 8.230 nan 0.000 0.474 83 L N 3.380 124.584 121.223 -0.032 0.000 2.262 83 L HA 0.753 5.091 4.340 -0.004 0.000 0.288 83 L C -0.512 176.356 176.870 -0.003 0.000 1.035 83 L CA -0.080 54.755 54.840 -0.007 0.000 0.820 83 L CB 0.281 42.337 42.059 -0.004 0.000 1.204 83 L HN 0.844 nan 8.230 nan 0.000 0.424 84 L N 1.970 123.215 121.223 0.036 0.000 2.211 84 L HA 0.559 4.897 4.340 -0.004 0.000 0.259 84 L C 0.298 177.164 176.870 -0.007 0.000 1.031 84 L CA -1.049 53.816 54.840 0.042 0.000 0.877 84 L CB 1.850 43.974 42.059 0.108 0.000 1.457 84 L HN 0.478 nan 8.230 nan 0.000 0.466 85 S N -0.444 115.211 115.700 -0.074 0.000 2.562 85 S HA 0.151 4.619 4.470 -0.004 0.000 0.281 85 S C 0.939 175.398 174.600 -0.234 0.000 1.333 85 S CA 0.103 58.145 58.200 -0.262 0.000 1.052 85 S CB 1.014 63.871 63.200 -0.571 0.000 0.884 85 S HN 0.739 nan 8.310 nan 0.000 0.506 86 G N 2.300 110.995 108.800 -0.174 0.000 2.985 86 G HA2 0.243 4.201 3.960 -0.004 0.000 0.209 86 G HA3 0.243 4.201 3.960 -0.004 0.000 0.209 86 G C 0.453 175.368 174.900 0.025 0.000 1.165 86 G CA 0.521 45.589 45.100 -0.053 0.000 0.776 86 G HN 1.018 nan 8.290 nan 0.000 0.541 87 H N 0.541 119.604 119.070 -0.012 0.000 1.452 87 H HA -0.266 4.288 4.556 -0.004 0.000 0.090 87 H C 1.783 177.100 175.328 -0.018 0.000 0.910 87 H CA 1.897 57.940 56.048 -0.008 0.000 1.901 87 H CB -0.833 28.928 29.762 -0.002 0.000 2.257 87 H HN 0.447 nan 8.280 nan 0.000 0.961 88 N N 1.815 120.597 118.700 0.136 0.000 2.336 88 N HA 0.024 4.762 4.740 -0.004 0.000 0.189 88 N C 1.088 176.610 175.510 0.020 0.000 1.113 88 N CA 0.854 53.934 53.050 0.050 0.000 0.858 88 N CB 0.409 38.918 38.487 0.037 0.000 0.970 88 N HN 0.489 nan 8.380 nan 0.000 0.471 89 L N -0.698 120.541 121.223 0.028 0.000 2.425 89 L HA 0.457 4.794 4.340 -0.004 0.000 0.215 89 L C 0.831 177.688 176.870 -0.021 0.000 1.065 89 L CA 0.298 55.137 54.840 -0.001 0.000 0.842 89 L CB 0.089 42.148 42.059 0.000 0.000 1.033 89 L HN 0.216 nan 8.230 nan 0.000 0.474 90 A N -1.148 121.659 122.820 -0.022 0.000 2.566 90 A HA 0.353 4.670 4.320 -0.004 0.000 0.290 90 A C 0.008 177.564 177.584 -0.046 0.000 1.071 90 A CA -0.479 51.534 52.037 -0.040 0.000 0.658 90 A CB 1.193 20.167 19.000 -0.043 0.000 1.285 90 A HN -0.132 nan 8.150 nan 0.000 0.427 91 K N 0.232 120.601 120.400 -0.051 0.000 2.026 91 K HA 0.017 4.335 4.320 -0.004 0.000 0.208 91 K C 0.212 176.771 176.600 -0.069 0.000 1.048 91 K CA 1.915 58.169 56.287 -0.056 0.000 0.929 91 K CB -0.008 32.464 32.500 -0.046 0.000 0.713 91 K HN 0.471 nan 8.250 nan 0.000 0.439 92 K N -0.698 119.662 120.400 -0.066 0.000 2.435 92 K HA 0.264 4.582 4.320 -0.004 0.000 0.251 92 K C -1.350 175.194 176.600 -0.093 0.000 0.954 92 K CA -0.740 55.503 56.287 -0.074 0.000 0.820 92 K CB 1.818 34.282 32.500 -0.061 0.000 1.292 92 K HN 0.079 nan 8.250 nan 0.000 0.436 93 C N 3.217 122.451 119.300 -0.110 0.000 2.298 93 C HA 0.509 4.967 4.460 -0.004 0.000 0.323 93 C C -0.535 174.307 174.990 -0.247 0.000 1.284 93 C CA -0.861 58.025 59.018 -0.220 0.000 1.577 93 C CB -0.482 27.079 27.740 -0.298 0.000 2.249 93 C HN 0.694 nan 8.230 nan 0.000 0.497 94 L N 7.951 129.019 121.223 -0.259 0.000 2.270 94 L HA 0.443 4.781 4.340 -0.004 0.000 0.286 94 L C 0.074 176.809 176.870 -0.224 0.000 1.059 94 L CA 0.368 55.100 54.840 -0.181 0.000 0.839 94 L CB -0.169 41.795 42.059 -0.159 0.000 1.221 94 L HN 0.675 nan 8.230 nan 0.000 0.431 95 H N 4.804 123.835 119.070 -0.064 0.000 2.878 95 H HA 0.316 4.869 4.556 -0.004 0.000 0.290 95 H C -0.673 174.651 175.328 -0.007 0.000 1.065 95 H CA -0.229 55.798 56.048 -0.034 0.000 1.477 95 H CB 0.955 30.699 29.762 -0.030 0.000 1.484 95 H HN 0.341 nan 8.280 nan 0.000 0.504 96 V N 4.711 124.692 119.914 0.112 0.000 2.540 96 V HA 0.120 4.238 4.120 -0.004 0.000 0.302 96 V C 0.110 176.265 176.094 0.101 0.000 1.035 96 V CA -0.883 61.481 62.300 0.107 0.000 0.873 96 V CB 2.285 34.199 31.823 0.152 0.000 0.992 96 V HN 0.448 nan 8.190 nan 0.000 0.428 97 V N 4.249 124.221 119.914 0.096 0.000 2.334 97 V HA 0.550 4.667 4.120 -0.004 0.000 0.267 97 V C 0.981 177.145 176.094 0.117 0.000 1.040 97 V CA -0.207 62.172 62.300 0.132 0.000 0.866 97 V CB 0.969 32.861 31.823 0.115 0.000 1.019 97 V HN 0.970 nan 8.190 nan 0.000 0.468 98 G N 6.313 115.215 108.800 0.170 0.000 2.572 98 G HA2 0.489 4.447 3.960 -0.004 0.000 0.261 98 G HA3 0.489 4.447 3.960 -0.004 0.000 0.261 98 G C -2.490 172.499 174.900 0.149 0.000 1.197 98 G CA -1.150 44.029 45.100 0.131 0.000 0.870 98 G HN 0.541 nan 8.290 nan 0.000 0.548 99 P HA 0.046 nan 4.420 nan 0.000 0.271 99 P C -0.683 176.428 177.300 -0.314 0.000 1.216 99 P CA -0.524 62.502 63.100 -0.124 0.000 0.776 99 P CB 1.011 32.670 31.700 -0.069 0.000 0.881 100 N N 3.594 121.897 118.700 -0.661 0.000 2.558 100 N HA 0.051 4.788 4.740 -0.004 0.000 0.233 100 N C 1.188 176.505 175.510 -0.322 0.000 1.038 100 N CA -0.260 52.253 53.050 -0.895 0.000 0.934 100 N CB -0.251 37.488 38.487 -1.246 0.000 1.175 100 N HN 0.177 nan 8.380 nan 0.000 0.512 101 L N 2.304 123.440 121.223 -0.145 0.000 2.131 101 L HA -0.111 4.226 4.340 -0.004 0.000 0.210 101 L C 1.419 178.260 176.870 -0.049 0.000 1.092 101 L CA 1.032 55.835 54.840 -0.063 0.000 0.759 101 L CB -0.898 41.159 42.059 -0.004 0.000 0.903 101 L HN 0.537 nan 8.230 nan 0.000 0.435 102 N N 0.401 119.078 118.700 -0.038 0.000 2.381 102 N HA -0.089 4.649 4.740 -0.004 0.000 0.182 102 N C 1.553 177.043 175.510 -0.034 0.000 1.025 102 N CA 1.193 54.235 53.050 -0.014 0.000 0.888 102 N CB 0.077 38.579 38.487 0.026 0.000 0.965 102 N HN 0.284 nan 8.380 nan 0.000 0.438 103 A N -0.307 122.465 122.820 -0.080 0.000 2.337 103 A HA 0.464 4.781 4.320 -0.004 0.000 0.227 103 A C 1.367 178.911 177.584 -0.067 0.000 1.259 103 A CA 0.440 52.432 52.037 -0.075 0.000 0.870 103 A CB -0.339 18.594 19.000 -0.112 0.000 0.927 103 A HN 0.241 nan 8.150 nan 0.000 0.497 104 G N -0.203 108.561 108.800 -0.060 0.000 2.153 104 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.252 104 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.252 104 G C -0.120 174.746 174.900 -0.056 0.000 0.994 104 G CA 0.423 45.495 45.100 -0.046 0.000 0.698 104 G HN 0.658 nan 8.290 nan 0.000 0.521 105 E N 0.457 120.605 120.200 -0.087 0.000 2.373 105 E HA 0.305 4.652 4.350 -0.004 0.000 0.267 105 E C 0.009 176.573 176.600 -0.060 0.000 1.032 105 E CA -0.465 55.883 56.400 -0.086 0.000 0.889 105 E CB 0.684 30.301 29.700 -0.138 0.000 0.984 105 E HN 0.228 nan 8.360 nan 0.000 0.425 106 D N 2.578 122.953 120.400 -0.043 0.000 2.383 106 D HA -0.040 4.598 4.640 -0.004 0.000 0.252 106 D C 0.680 176.969 176.300 -0.020 0.000 1.166 106 D CA 0.201 54.186 54.000 -0.025 0.000 0.879 106 D CB 0.730 41.519 40.800 -0.018 0.000 1.164 106 D HN 0.476 nan 8.370 nan 0.000 0.462 107 I N 3.082 123.646 120.570 -0.009 0.000 2.657 107 I HA -0.262 3.906 4.170 -0.004 0.000 0.261 107 I C 1.693 177.817 176.117 0.011 0.000 1.212 107 I CA 0.755 62.059 61.300 0.005 0.000 1.453 107 I CB 0.211 38.220 38.000 0.015 0.000 1.092 107 I HN 0.438 nan 8.210 nan 0.000 0.452 108 Q N 0.271 120.074 119.800 0.005 0.000 2.234 108 Q HA -0.171 4.167 4.340 -0.004 0.000 0.206 108 Q C 2.150 178.155 176.000 0.008 0.000 0.980 108 Q CA 1.316 57.124 55.803 0.007 0.000 0.869 108 Q CB -0.329 28.410 28.738 0.002 0.000 0.912 108 Q HN 0.564 nan 8.270 nan 0.000 0.436 109 L N -0.055 121.169 121.223 0.001 0.000 2.465 109 L HA -0.132 4.206 4.340 -0.004 0.000 0.224 109 L C 2.024 178.893 176.870 -0.002 0.000 1.145 109 L CA -0.010 54.828 54.840 -0.003 0.000 0.834 109 L CB -0.307 41.743 42.059 -0.014 0.000 0.944 109 L HN 0.167 nan 8.230 nan 0.000 0.451 110 L N 0.299 121.529 121.223 0.012 0.000 2.141 110 L HA -0.192 4.146 4.340 -0.004 0.000 0.209 110 L C 2.482 179.396 176.870 0.073 0.000 1.094 110 L CA 1.692 56.545 54.840 0.022 0.000 0.763 110 L CB -0.604 41.499 42.059 0.074 0.000 0.908 110 L HN 0.158 nan 8.230 nan 0.000 0.437 111 K N -0.726 119.716 120.400 0.070 0.000 2.009 111 K HA -0.200 4.118 4.320 -0.004 0.000 0.210 111 K C 2.022 178.650 176.600 0.045 0.000 1.049 111 K CA 1.502 57.830 56.287 0.069 0.000 0.929 111 K CB -0.233 32.286 32.500 0.032 0.000 0.714 111 K HN 0.376 nan 8.250 nan 0.000 0.440 112 A N 1.162 123.995 122.820 0.022 0.000 1.917 112 A HA -0.196 4.121 4.320 -0.004 0.000 0.219 112 A C 2.349 179.935 177.584 0.004 0.000 1.182 112 A CA 2.204 54.251 52.037 0.016 0.000 0.633 112 A CB -1.005 18.002 19.000 0.012 0.000 0.819 112 A HN 0.537 nan 8.150 nan 0.000 0.448 113 A N -1.342 121.456 122.820 -0.037 0.000 1.873 113 A HA -0.208 4.110 4.320 -0.004 0.000 0.218 113 A C 2.132 179.614 177.584 -0.169 0.000 1.193 113 A CA 1.804 53.777 52.037 -0.106 0.000 0.629 113 A CB -0.987 17.881 19.000 -0.220 0.000 0.826 113 A HN 0.656 nan 8.150 nan 0.000 0.447 114 Y N 0.030 120.194 120.300 -0.226 0.000 2.373 114 Y HA -0.110 4.438 4.550 -0.004 0.000 0.293 114 Y C 2.459 178.196 175.900 -0.271 0.000 1.129 114 Y CA 1.163 58.943 58.100 -0.534 0.000 1.226 114 Y CB -0.062 38.089 38.460 -0.516 0.000 1.000 114 Y HN 0.448 nan 8.280 nan 0.000 0.549 115 E N 0.137 120.364 120.200 0.044 0.000 2.160 115 E HA -0.212 4.135 4.350 -0.004 0.000 0.195 115 E C 1.583 178.258 176.600 0.124 0.000 0.991 115 E CA 0.872 57.312 56.400 0.068 0.000 0.810 115 E CB -0.216 29.514 29.700 0.049 0.000 0.742 115 E HN 0.576 nan 8.360 nan 0.000 0.466 116 N N 0.573 119.369 118.700 0.159 0.000 2.272 116 N HA -0.161 4.577 4.740 -0.004 0.000 0.185 116 N C 1.552 177.261 175.510 0.332 0.000 1.014 116 N CA 1.030 54.211 53.050 0.218 0.000 0.870 116 N CB -0.292 38.323 38.487 0.214 0.000 0.975 116 N HN 0.269 nan 8.380 nan 0.000 0.433 117 F N 1.287 121.276 119.950 0.066 0.000 2.365 117 F HA -0.010 4.514 4.527 -0.004 0.000 0.300 117 F C 1.722 177.548 175.800 0.042 0.000 1.090 117 F CA 0.046 58.084 58.000 0.063 0.000 1.408 117 F CB 0.030 39.092 39.000 0.104 0.000 1.060 117 F HN 0.004 nan 8.300 nan 0.000 0.534 118 N N 0.116 118.957 118.700 0.236 0.000 2.550 118 N HA -0.109 4.628 4.740 -0.004 0.000 0.186 118 N C 1.857 177.421 175.510 0.091 0.000 1.110 118 N CA 1.120 54.248 53.050 0.131 0.000 0.912 118 N CB -0.298 38.244 38.487 0.092 0.000 0.968 118 N HN 0.234 nan 8.380 nan 0.000 0.448 119 S N -0.796 114.960 115.700 0.093 0.000 2.522 119 S HA 0.048 4.516 4.470 -0.004 0.000 0.227 119 S C 0.589 175.214 174.600 0.042 0.000 0.986 119 S CA 0.339 58.575 58.200 0.060 0.000 0.929 119 S CB 0.283 63.517 63.200 0.057 0.000 0.769 119 S HN 0.017 nan 8.310 nan 0.000 0.529 120 Q N 0.966 120.792 119.800 0.043 0.000 2.323 120 Q HA 0.319 4.657 4.340 -0.004 0.000 0.271 120 Q C -0.333 175.685 176.000 0.031 0.000 1.048 120 Q CA -0.301 55.515 55.803 0.021 0.000 0.792 120 Q CB 1.900 30.630 28.738 -0.012 0.000 1.280 120 Q HN 0.270 nan 8.270 nan 0.000 0.441 121 D N 2.136 122.553 120.400 0.029 0.000 2.149 121 D HA -0.065 4.573 4.640 -0.004 0.000 0.198 121 D C 0.003 176.330 176.300 0.046 0.000 0.990 121 D CA 1.123 55.144 54.000 0.036 0.000 0.839 121 D CB 0.442 41.263 40.800 0.034 0.000 0.948 121 D HN 0.514 nan 8.370 nan 0.000 0.460 122 I N -0.406 120.195 120.570 0.050 0.000 2.644 122 I HA 0.346 4.513 4.170 -0.004 0.000 0.291 122 I C -1.949 174.207 176.117 0.065 0.000 1.180 122 I CA -0.846 60.504 61.300 0.082 0.000 1.040 122 I CB 1.224 39.309 38.000 0.141 0.000 1.255 122 I HN -0.201 nan 8.210 nan 0.000 0.422 123 L N 7.219 128.467 121.223 0.041 0.000 2.466 123 L HA 0.548 4.885 4.340 -0.004 0.000 0.258 123 L C -1.213 175.653 176.870 -0.007 0.000 0.973 123 L CA -0.553 54.275 54.840 -0.020 0.000 0.826 123 L CB 1.698 43.640 42.059 -0.195 0.000 1.372 123 L HN 0.463 nan 8.230 nan 0.000 0.409 124 L N 2.105 123.357 121.223 0.049 0.000 2.282 124 L HA 0.964 5.301 4.340 -0.004 0.000 0.288 124 L C -0.434 176.440 176.870 0.006 0.000 1.033 124 L CA -0.055 54.840 54.840 0.092 0.000 0.807 124 L CB 0.886 43.098 42.059 0.255 0.000 1.209 124 L HN 0.790 nan 8.230 nan 0.000 0.423 125 A N 6.542 129.388 122.820 0.043 0.000 2.587 125 A HA 0.965 5.283 4.320 -0.004 0.000 0.293 125 A C -3.018 174.648 177.584 0.136 0.000 1.087 125 A CA -1.143 50.918 52.037 0.040 0.000 0.692 125 A CB 1.807 20.829 19.000 0.037 0.000 1.291 125 A HN 0.537 nan 8.150 nan 0.000 0.407 126 P HA 0.508 nan 4.420 nan 0.000 0.284 126 P C -0.837 176.593 177.300 0.216 0.000 1.287 126 P CA -0.663 62.522 63.100 0.141 0.000 0.824 126 P CB 0.802 32.549 31.700 0.077 0.000 1.180 127 L N 1.042 122.373 121.223 0.181 0.000 2.407 127 L HA 0.187 4.525 4.340 -0.004 0.000 0.282 127 L C 0.714 177.679 176.870 0.160 0.000 1.110 127 L CA -0.427 54.545 54.840 0.220 0.000 0.863 127 L CB -0.588 41.572 42.059 0.168 0.000 1.207 127 L HN 0.204 nan 8.230 nan 0.000 0.454 128 L N 3.975 125.271 121.223 0.121 0.000 2.490 128 L HA -0.015 4.322 4.340 -0.004 0.000 0.274 128 L C 1.406 178.305 176.870 0.049 0.000 1.201 128 L CA 0.245 55.067 54.840 -0.031 0.000 0.869 128 L CB 0.544 42.394 42.059 -0.349 0.000 1.123 128 L HN 0.836 nan 8.230 nan 0.000 0.484 129 S N 0.716 116.470 115.700 0.091 0.000 2.981 129 S HA -0.267 4.200 4.470 -0.004 0.000 0.274 129 S C 1.151 175.850 174.600 0.164 0.000 1.297 129 S CA 1.080 59.407 58.200 0.211 0.000 1.266 129 S CB -0.906 62.413 63.200 0.199 0.000 1.542 129 S HN 0.913 nan 8.310 nan 0.000 0.674 130 A N 0.162 123.046 122.820 0.106 0.000 2.251 130 A HA 0.595 4.913 4.320 -0.004 0.000 0.209 130 A C 1.493 179.121 177.584 0.073 0.000 1.187 130 A CA 1.251 53.345 52.037 0.094 0.000 0.823 130 A CB -0.294 18.763 19.000 0.095 0.000 0.846 130 A HN 0.777 nan 8.150 nan 0.000 0.486 131 G N -0.370 108.462 108.800 0.054 0.000 2.930 131 G HA2 0.291 4.249 3.960 -0.004 0.000 0.209 131 G HA3 0.291 4.249 3.960 -0.004 0.000 0.209 131 G C 1.042 175.973 174.900 0.052 0.000 2.018 131 G CA 0.234 45.353 45.100 0.032 0.000 0.751 131 G HN 0.126 nan 8.290 nan 0.000 0.770 132 I N 0.530 121.106 120.570 0.009 0.000 2.315 132 I HA -0.124 4.044 4.170 -0.004 0.000 0.251 132 I C 2.184 178.458 176.117 0.260 0.000 1.125 132 I CA 1.184 62.521 61.300 0.063 0.000 1.392 132 I CB -0.130 37.846 38.000 -0.040 0.000 1.065 132 I HN 0.186 nan 8.210 nan 0.000 0.424 133 F N 0.141 120.109 119.950 0.029 0.000 2.811 133 F HA 0.095 4.620 4.527 -0.003 0.000 0.301 133 F C 1.921 177.734 175.800 0.023 0.000 1.151 133 F CA 0.198 58.212 58.000 0.025 0.000 1.412 133 F CB 0.107 39.120 39.000 0.021 0.000 1.113 133 F HN 0.292 nan 8.300 nan 0.000 0.579 134 G N 1.085 110.006 108.800 0.202 0.000 2.162 134 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.260 134 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.260 134 G C 0.302 175.257 174.900 0.091 0.000 0.976 134 G CA 0.036 45.206 45.100 0.117 0.000 0.655 134 G HN 0.554 nan 8.290 nan 0.000 0.533 135 A N 0.097 122.981 122.820 0.108 0.000 2.425 135 A HA 0.566 4.884 4.320 -0.004 0.000 0.242 135 A C 0.774 178.402 177.584 0.073 0.000 1.077 135 A CA 0.050 52.138 52.037 0.083 0.000 0.781 135 A CB 0.410 19.468 19.000 0.097 0.000 1.020 135 A HN 0.240 nan 8.150 nan 0.000 0.494 136 K N 2.306 122.740 120.400 0.057 0.000 2.416 136 K HA 0.137 4.454 4.320 -0.004 0.000 0.283 136 K C -1.927 174.708 176.600 0.058 0.000 1.037 136 K CA -1.596 54.721 56.287 0.050 0.000 0.995 136 K CB 0.503 33.026 32.500 0.037 0.000 0.938 136 K HN 0.342 nan 8.250 nan 0.000 0.475 137 P HA -0.124 nan 4.420 nan 0.000 0.216 137 P C 1.229 178.563 177.300 0.056 0.000 1.153 137 P CA 1.132 64.271 63.100 0.066 0.000 0.858 137 P CB 0.193 31.929 31.700 0.061 0.000 0.789 138 L N -1.050 120.196 121.223 0.039 0.000 2.201 138 L HA -0.153 4.185 4.340 -0.004 0.000 0.212 138 L C 2.766 179.647 176.870 0.018 0.000 1.105 138 L CA 1.259 56.113 54.840 0.024 0.000 0.775 138 L CB -0.699 41.369 42.059 0.015 0.000 0.913 138 L HN 0.042 nan 8.230 nan 0.000 0.440 139 Q N -0.546 119.271 119.800 0.028 0.000 2.083 139 Q HA -0.203 4.135 4.340 -0.004 0.000 0.198 139 Q C 2.420 178.443 176.000 0.038 0.000 0.969 139 Q CA 1.743 57.562 55.803 0.026 0.000 0.838 139 Q CB 0.031 28.789 28.738 0.032 0.000 0.900 139 Q HN 0.319 nan 8.270 nan 0.000 0.436 140 S N -0.015 115.731 115.700 0.077 0.000 2.370 140 S HA -0.172 4.295 4.470 -0.004 0.000 0.226 140 S C 1.842 176.472 174.600 0.050 0.000 1.033 140 S CA 1.263 59.550 58.200 0.145 0.000 1.011 140 S CB -0.375 62.939 63.200 0.190 0.000 0.852 140 S HN 0.468 nan 8.310 nan 0.000 0.457 141 L N 1.851 123.081 121.223 0.013 0.000 2.046 141 L HA -0.024 4.314 4.340 -0.004 0.000 0.208 141 L C 2.473 179.266 176.870 -0.128 0.000 1.077 141 L CA 2.420 57.224 54.840 -0.061 0.000 0.747 141 L CB -1.203 40.847 42.059 -0.015 0.000 0.896 141 L HN 0.457 nan 8.230 nan 0.000 0.432 142 Q N -1.048 118.704 119.800 -0.081 0.000 2.084 142 Q HA -0.165 4.173 4.340 -0.004 0.000 0.202 142 Q C 2.010 177.929 176.000 -0.135 0.000 0.978 142 Q CA 2.535 58.286 55.803 -0.086 0.000 0.844 142 Q CB -0.282 28.430 28.738 -0.044 0.000 0.898 142 Q HN 0.415 nan 8.270 nan 0.000 0.426 143 V N -0.058 119.772 119.914 -0.140 0.000 2.343 143 V HA -0.297 3.820 4.120 -0.004 0.000 0.247 143 V C 2.513 178.340 176.094 -0.446 0.000 1.051 143 V CA 1.535 63.730 62.300 -0.176 0.000 1.036 143 V CB -0.887 30.928 31.823 -0.012 0.000 0.654 143 V HN 0.702 nan 8.190 nan 0.000 0.451 144 C N -0.074 118.721 119.300 -0.842 0.000 2.413 144 C HA -0.150 4.308 4.460 -0.004 0.000 0.277 144 C C 2.754 177.438 174.990 -0.510 0.000 1.228 144 C CA 1.556 59.891 59.018 -1.139 0.000 1.731 144 C CB -0.855 26.263 27.740 -1.037 0.000 2.042 144 C HN 0.412 nan 8.230 nan 0.000 0.468 145 V N 1.018 120.741 119.914 -0.318 0.000 2.407 145 V HA -0.208 3.910 4.120 -0.004 0.000 0.248 145 V C 2.659 178.661 176.094 -0.153 0.000 1.055 145 V CA 2.056 64.242 62.300 -0.189 0.000 1.049 145 V CB -0.719 31.028 31.823 -0.127 0.000 0.662 145 V HN 0.613 nan 8.190 nan 0.000 0.455 146 Q N -0.785 118.923 119.800 -0.154 0.000 2.311 146 Q HA -0.083 4.255 4.340 -0.004 0.000 0.203 146 Q C 2.091 178.029 176.000 -0.102 0.000 0.954 146 Q CA 1.649 57.388 55.803 -0.107 0.000 0.885 146 Q CB -0.070 28.617 28.738 -0.085 0.000 0.963 146 Q HN 0.635 nan 8.270 nan 0.000 0.471 147 T N -0.155 114.312 114.554 -0.145 0.000 3.056 147 T HA 0.109 4.456 4.350 -0.004 0.000 0.241 147 T C 0.750 175.398 174.700 -0.087 0.000 1.006 147 T CA -0.035 62.003 62.100 -0.104 0.000 1.115 147 T CB 0.492 69.298 68.868 -0.104 0.000 0.939 147 T HN -0.090 nan 8.240 nan 0.000 0.462 148 V N 3.117 122.949 119.914 -0.137 0.000 2.488 148 V HA 0.291 4.409 4.120 -0.004 0.000 0.277 148 V C 0.919 176.992 176.094 -0.036 0.000 1.046 148 V CA 0.000 62.263 62.300 -0.062 0.000 0.986 148 V CB 1.187 32.969 31.823 -0.067 0.000 0.989 148 V HN 0.333 nan 8.190 nan 0.000 0.475 149 R N 1.582 122.083 120.500 0.002 0.000 2.335 149 R HA 0.125 4.462 4.340 -0.004 0.000 0.210 149 R C 0.853 177.155 176.300 0.003 0.000 0.892 149 R CA 0.243 56.340 56.100 -0.005 0.000 1.048 149 R CB 0.475 30.776 30.300 0.003 0.000 1.067 149 R HN 0.830 nan 8.270 nan 0.000 0.524 150 T N -0.988 113.584 114.554 0.029 0.000 2.849 150 T HA 0.225 4.572 4.350 -0.004 0.000 0.276 150 T C 0.264 174.963 174.700 -0.003 0.000 0.971 150 T CA -0.845 61.273 62.100 0.029 0.000 0.949 150 T CB 1.246 70.150 68.868 0.059 0.000 1.093 150 T HN -0.215 nan 8.240 nan 0.000 0.545 151 Q N 1.029 120.822 119.800 -0.012 0.000 2.369 151 Q HA 0.404 4.741 4.340 -0.004 0.000 0.247 151 Q C -0.803 175.124 176.000 -0.122 0.000 1.083 151 Q CA -0.185 55.567 55.803 -0.085 0.000 0.905 151 Q CB 0.858 29.601 28.738 0.009 0.000 1.305 151 Q HN 0.538 nan 8.270 nan 0.000 0.465 152 V N 4.940 124.712 119.914 -0.237 0.000 2.459 152 V HA 0.410 4.528 4.120 -0.004 0.000 0.295 152 V C -1.546 174.265 176.094 -0.472 0.000 1.029 152 V CA -0.632 61.566 62.300 -0.171 0.000 0.874 152 V CB 1.008 32.878 31.823 0.079 0.000 0.985 152 V HN 0.608 nan 8.190 nan 0.000 0.438 153 Y N 6.439 126.506 120.300 -0.389 0.000 2.356 153 Y HA 0.576 5.123 4.550 -0.004 0.000 0.334 153 Y C 0.309 176.151 175.900 -0.097 0.000 0.958 153 Y CA -0.522 57.255 58.100 -0.538 0.000 1.196 153 Y CB 1.533 39.167 38.460 -1.376 0.000 1.137 153 Y HN 0.483 nan 8.280 nan 0.000 0.485 154 I N 3.631 124.317 120.570 0.194 0.000 2.331 154 I HA 0.536 4.703 4.170 -0.004 0.000 0.292 154 I C 0.011 176.295 176.117 0.279 0.000 0.998 154 I CA -0.719 60.712 61.300 0.219 0.000 1.267 154 I CB 1.221 39.321 38.000 0.167 0.000 1.386 154 I HN 0.637 nan 8.210 nan 0.000 0.476 155 A N 7.078 130.021 122.820 0.206 0.000 2.260 155 A HA 0.685 5.003 4.320 -0.004 0.000 0.314 155 A C -0.351 177.284 177.584 0.085 0.000 1.257 155 A CA -0.506 51.607 52.037 0.127 0.000 0.871 155 A CB 0.811 19.878 19.000 0.111 0.000 1.166 155 A HN 0.602 nan 8.150 nan 0.000 0.522 156 V N 1.568 121.513 119.914 0.052 0.000 2.555 156 V HA 0.586 4.703 4.120 -0.004 0.000 0.302 156 V C 0.239 176.331 176.094 -0.004 0.000 1.038 156 V CA -0.614 61.716 62.300 0.049 0.000 0.887 156 V CB 1.799 33.680 31.823 0.096 0.000 0.991 156 V HN 0.877 nan 8.190 nan 0.000 0.434 157 N N 1.179 119.881 118.700 0.003 0.000 2.230 157 N HA 0.079 4.817 4.740 -0.004 0.000 0.202 157 N C -0.077 175.429 175.510 -0.006 0.000 1.119 157 N CA -0.026 53.012 53.050 -0.020 0.000 0.851 157 N CB 0.281 38.758 38.487 -0.016 0.000 0.990 157 N HN 0.795 nan 8.380 nan 0.000 0.497 158 D N 1.412 121.825 120.400 0.021 0.000 2.428 158 D HA 0.102 4.740 4.640 -0.004 0.000 0.221 158 D C 0.851 177.190 176.300 0.064 0.000 1.123 158 D CA -0.249 53.774 54.000 0.039 0.000 0.869 158 D CB 1.321 42.151 40.800 0.050 0.000 1.032 158 D HN 0.102 nan 8.370 nan 0.000 0.506 159 K N 3.072 123.501 120.400 0.048 0.000 2.032 159 K HA -0.193 4.124 4.320 -0.004 0.000 0.209 159 K C 1.616 178.290 176.600 0.124 0.000 1.048 159 K CA 1.333 57.669 56.287 0.082 0.000 0.927 159 K CB 0.050 32.577 32.500 0.044 0.000 0.712 159 K HN 0.413 nan 8.250 nan 0.000 0.441 160 A N 1.478 124.345 122.820 0.079 0.000 1.908 160 A HA -0.169 4.149 4.320 -0.004 0.000 0.218 160 A C 2.056 179.682 177.584 0.070 0.000 1.181 160 A CA 1.454 53.531 52.037 0.066 0.000 0.627 160 A CB -0.626 18.400 19.000 0.044 0.000 0.818 160 A HN 0.418 nan 8.150 nan 0.000 0.445 161 L N -1.435 119.837 121.223 0.081 0.000 1.994 161 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 161 L C 2.320 179.248 176.870 0.097 0.000 1.071 161 L CA 2.619 57.506 54.840 0.079 0.000 0.745 161 L CB -1.106 41.004 42.059 0.084 0.000 0.892 161 L HN 0.525 nan 8.230 nan 0.000 0.431 162 Y N 0.535 120.840 120.300 0.008 0.000 2.165 162 Y HA -0.246 4.302 4.550 -0.003 0.000 0.286 162 Y C 2.383 178.284 175.900 0.002 0.000 1.155 162 Y CA 2.205 60.305 58.100 0.000 0.000 1.164 162 Y CB -0.172 38.281 38.460 -0.012 0.000 0.978 162 Y HN 0.330 nan 8.280 nan 0.000 0.513 163 E N 0.307 120.515 120.200 0.012 0.000 2.150 163 E HA -0.226 4.122 4.350 -0.004 0.000 0.193 163 E C 2.130 178.674 176.600 -0.094 0.000 0.985 163 E CA 1.294 57.644 56.400 -0.084 0.000 0.814 163 E CB -0.355 29.362 29.700 0.028 0.000 0.752 163 E HN 0.699 nan 8.360 nan 0.000 0.466 164 Q N 0.300 120.074 119.800 -0.044 0.000 2.084 164 Q HA -0.115 4.223 4.340 -0.004 0.000 0.202 164 Q C 2.347 178.315 176.000 -0.054 0.000 0.978 164 Q CA 1.304 57.088 55.803 -0.032 0.000 0.844 164 Q CB 0.032 28.767 28.738 -0.005 0.000 0.898 164 Q HN 0.118 nan 8.270 nan 0.000 0.426 165 V N 0.390 120.251 119.914 -0.087 0.000 2.343 165 V HA -0.157 3.960 4.120 -0.004 0.000 0.247 165 V C 1.563 177.588 176.094 -0.116 0.000 1.051 165 V CA 0.825 63.069 62.300 -0.093 0.000 1.036 165 V CB -0.383 31.381 31.823 -0.099 0.000 0.654 165 V HN 0.084 nan 8.190 nan 0.000 0.451 169 Y N 2.752 123.012 120.300 -0.066 0.000 2.081 169 Y HA -0.141 4.407 4.550 -0.003 0.000 0.280 169 Y C 2.063 177.935 175.900 -0.046 0.000 1.163 169 Y CA 1.966 60.032 58.100 -0.058 0.000 1.135 169 Y CB -0.395 38.023 38.460 -0.070 0.000 0.970 169 Y HN -0.035 nan 8.280 nan 0.000 0.498 170 L N -0.295 120.918 121.223 -0.017 0.000 2.141 170 L HA -0.176 4.161 4.340 -0.004 0.000 0.209 170 L C 1.906 178.702 176.870 -0.124 0.000 1.094 170 L CA 1.300 56.086 54.840 -0.091 0.000 0.763 170 L CB -0.565 41.513 42.059 0.031 0.000 0.908 170 L HN 0.156 nan 8.230 nan 0.000 0.437 171 D N -0.063 120.286 120.400 -0.084 0.000 2.219 171 D HA -0.124 4.514 4.640 -0.004 0.000 0.205 171 D C 1.514 177.752 176.300 -0.103 0.000 0.970 171 D CA 0.922 54.877 54.000 -0.076 0.000 0.851 171 D CB -0.097 40.675 40.800 -0.047 0.000 0.943 171 D HN 0.261 nan 8.370 nan 0.000 0.488 172 N N 0.036 118.646 118.700 -0.150 0.000 2.235 172 N HA 0.081 4.819 4.740 -0.004 0.000 0.209 172 N C 0.464 175.848 175.510 -0.211 0.000 1.122 172 N CA -0.054 52.904 53.050 -0.153 0.000 0.845 172 N CB 1.241 39.654 38.487 -0.124 0.000 1.004 172 N HN 0.217 nan 8.380 nan 0.000 0.499 173 L N 0.000 121.065 121.223 -0.263 0.000 2.949 173 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 173 L CA 0.000 54.680 54.840 -0.267 0.000 0.813 173 L CB 0.000 41.873 42.059 -0.309 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502