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 169l_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDAAA AALAAAAWAA ATPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.726 176.300 -0.956 0.000 1.140 1 M CA 0.000 54.740 55.300 -0.933 0.000 0.988 1 M CB 0.000 31.608 32.600 -1.654 0.000 1.302 2 N N 1.249 119.353 118.700 -0.993 0.000 2.823 2 N HA 0.424 5.164 4.740 -0.001 0.000 0.251 2 N C -0.214 174.971 175.510 -0.542 0.000 1.392 2 N CA -0.922 51.805 53.050 -0.538 0.000 0.864 2 N CB 0.540 38.913 38.487 -0.190 0.000 1.481 2 N HN 0.751 nan 8.380 nan 0.000 0.508 3 I N -0.015 120.488 120.570 -0.113 0.000 2.194 3 I HA -0.178 3.992 4.170 -0.001 0.000 0.246 3 I C 1.541 177.654 176.117 -0.007 0.000 1.093 3 I CA 1.350 62.681 61.300 0.052 0.000 1.355 3 I CB -0.155 38.009 38.000 0.274 0.000 1.046 3 I HN 0.562 nan 8.210 nan 0.000 0.413 4 F N 2.101 121.982 119.950 -0.116 0.000 2.026 4 F HA -0.288 4.239 4.527 -0.001 0.000 0.296 4 F C 2.487 177.962 175.800 -0.541 0.000 1.133 4 F CA 2.087 59.753 58.000 -0.557 0.000 1.188 4 F CB -0.634 38.185 39.000 -0.302 0.000 0.968 4 F HN 0.072 nan 8.300 nan 0.000 0.476 5 E N 0.350 120.267 120.200 -0.471 0.000 2.147 5 E HA -0.309 4.041 4.350 -0.001 0.000 0.199 5 E C 2.363 178.645 176.600 -0.531 0.000 1.005 5 E CA 1.606 57.693 56.400 -0.521 0.000 0.810 5 E CB -0.697 28.787 29.700 -0.360 0.000 0.736 5 E HN 0.506 nan 8.360 nan 0.000 0.460 6 M N 0.019 119.273 119.600 -0.576 0.000 2.115 6 M HA -0.212 4.267 4.480 -0.001 0.000 0.258 6 M C 2.138 178.171 176.300 -0.444 0.000 1.071 6 M CA 1.509 56.435 55.300 -0.624 0.000 1.100 6 M CB -0.314 31.968 32.600 -0.530 0.000 1.292 6 M HN 0.081 nan 8.290 nan 0.000 0.415 7 L N -0.345 120.591 121.223 -0.478 0.000 2.610 7 L HA -0.066 4.274 4.340 -0.001 0.000 0.232 7 L C 2.423 179.008 176.870 -0.476 0.000 1.149 7 L CA 0.396 54.972 54.840 -0.440 0.000 0.872 7 L CB -0.509 41.242 42.059 -0.512 0.000 0.992 7 L HN 0.266 nan 8.230 nan 0.000 0.447 8 R N 0.333 120.476 120.500 -0.595 0.000 2.127 8 R HA 0.025 4.365 4.340 -0.001 0.000 0.217 8 R C 1.922 178.048 176.300 -0.291 0.000 1.074 8 R CA 1.384 57.150 56.100 -0.557 0.000 0.991 8 R CB -0.039 29.799 30.300 -0.770 0.000 0.895 8 R HN 0.361 nan 8.270 nan 0.000 0.450 9 I N 0.450 120.891 120.570 -0.214 0.000 3.035 9 I HA -0.104 4.066 4.170 -0.001 0.000 0.271 9 I C 0.860 176.973 176.117 -0.006 0.000 1.190 9 I CA 0.719 61.977 61.300 -0.069 0.000 1.472 9 I CB 0.143 38.167 38.000 0.039 0.000 1.116 9 I HN -0.022 nan 8.210 nan 0.000 0.443 10 D N -0.158 120.238 120.400 -0.008 0.000 2.423 10 D HA 0.017 4.657 4.640 -0.001 0.000 0.208 10 D C 1.710 178.017 176.300 0.010 0.000 1.068 10 D CA 0.541 54.566 54.000 0.041 0.000 0.860 10 D CB 0.455 41.321 40.800 0.109 0.000 0.992 10 D HN 0.214 nan 8.370 nan 0.000 0.504 11 E N 0.161 120.337 120.200 -0.040 0.000 2.421 11 E HA 0.250 4.599 4.350 -0.001 0.000 0.209 11 E C 0.788 177.369 176.600 -0.032 0.000 0.871 11 E CA 0.269 56.667 56.400 -0.003 0.000 1.064 11 E CB 1.663 31.378 29.700 0.025 0.000 1.075 11 E HN 0.140 nan 8.360 nan 0.000 0.513 12 G N 2.188 110.932 108.800 -0.094 0.000 2.764 12 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.686 12 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.686 12 G C -0.719 174.118 174.900 -0.104 0.000 1.258 12 G CA 0.001 45.034 45.100 -0.111 0.000 0.846 12 G HN 0.142 nan 8.290 nan 0.000 0.596 13 L N 2.411 123.560 121.223 -0.123 0.000 2.317 13 L HA 0.949 5.289 4.340 -0.001 0.000 0.281 13 L C 0.411 177.268 176.870 -0.022 0.000 1.024 13 L CA -1.021 53.782 54.840 -0.061 0.000 0.810 13 L CB 1.191 43.190 42.059 -0.101 0.000 1.240 13 L HN 0.725 nan 8.230 nan 0.000 0.427 14 R N 4.797 125.332 120.500 0.058 0.000 2.758 14 R HA 0.543 4.882 4.340 -0.001 0.000 0.265 14 R C -0.263 176.124 176.300 0.145 0.000 1.016 14 R CA -0.664 55.479 56.100 0.072 0.000 1.040 14 R CB 1.492 31.852 30.300 0.100 0.000 1.152 14 R HN 0.841 nan 8.270 nan 0.000 0.503 15 L N -0.089 121.212 121.223 0.130 0.000 3.360 15 L HA 0.337 4.677 4.340 -0.001 0.000 0.303 15 L C 0.392 177.339 176.870 0.128 0.000 1.218 15 L CA 0.091 55.005 54.840 0.123 0.000 1.059 15 L CB 0.517 42.625 42.059 0.082 0.000 1.468 15 L HN 0.371 nan 8.230 nan 0.000 0.614 16 K N 0.816 121.310 120.400 0.157 0.000 2.221 16 K HA 0.556 4.875 4.320 -0.001 0.000 0.243 16 K C -0.068 176.671 176.600 0.232 0.000 0.968 16 K CA -0.775 55.605 56.287 0.155 0.000 0.846 16 K CB 2.484 35.059 32.500 0.124 0.000 1.141 16 K HN -0.126 nan 8.250 nan 0.000 0.434 17 I N 1.967 122.655 120.570 0.197 0.000 3.381 17 I HA -0.007 4.163 4.170 -0.001 0.000 0.275 17 I C -0.370 175.934 176.117 0.312 0.000 1.252 17 I CA 0.319 61.748 61.300 0.216 0.000 1.292 17 I CB 0.137 38.260 38.000 0.205 0.000 1.396 17 I HN 0.615 nan 8.210 nan 0.000 0.637 18 Y N 0.239 120.640 120.300 0.169 0.000 2.583 18 Y HA 0.477 5.027 4.550 -0.000 0.000 0.330 18 Y C -1.414 174.481 175.900 -0.008 0.000 1.185 18 Y CA -1.506 56.639 58.100 0.075 0.000 1.107 18 Y CB 0.502 38.994 38.460 0.054 0.000 1.344 18 Y HN 0.339 nan 8.280 nan 0.000 0.463 19 K N 1.851 122.239 120.400 -0.020 0.000 2.127 19 K HA 0.420 4.740 4.320 -0.001 0.000 0.240 19 K C -0.890 175.741 176.600 0.052 0.000 1.024 19 K CA -0.280 55.892 56.287 -0.192 0.000 0.918 19 K CB 0.635 32.976 32.500 -0.265 0.000 1.108 19 K HN 0.873 nan 8.250 nan 0.000 0.485 20 D N -2.246 118.151 120.400 -0.005 0.000 2.723 20 D HA 0.054 4.694 4.640 -0.001 0.000 0.247 20 D C 0.943 177.265 176.300 0.036 0.000 1.134 20 D CA -0.486 53.580 54.000 0.110 0.000 1.099 20 D CB -0.348 40.538 40.800 0.144 0.000 1.287 20 D HN 0.504 nan 8.370 nan 0.000 0.634 21 T N -2.772 111.820 114.554 0.063 0.000 2.803 21 T HA -0.164 4.186 4.350 -0.001 0.000 0.269 21 T C 1.161 175.846 174.700 -0.025 0.000 1.052 21 T CA 1.197 63.315 62.100 0.029 0.000 1.136 21 T CB -0.375 68.529 68.868 0.060 0.000 0.864 21 T HN 0.390 nan 8.240 nan 0.000 0.467 22 E N 0.830 120.999 120.200 -0.050 0.000 2.400 22 E HA 0.221 4.571 4.350 -0.001 0.000 0.195 22 E C 1.723 178.040 176.600 -0.471 0.000 1.012 22 E CA 0.648 56.925 56.400 -0.205 0.000 0.875 22 E CB 0.231 29.866 29.700 -0.109 0.000 0.859 22 E HN 0.765 nan 8.360 nan 0.000 0.498 23 G N 0.993 109.584 108.800 -0.348 0.000 2.163 23 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.213 23 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.213 23 G C -0.291 174.354 174.900 -0.424 0.000 0.991 23 G CA -0.290 44.589 45.100 -0.369 0.000 0.653 23 G HN 0.112 nan 8.290 nan 0.000 0.518 24 Y N 0.605 120.817 120.300 -0.146 0.000 2.335 24 Y HA 0.541 5.091 4.550 -0.001 0.000 0.331 24 Y C 1.022 176.792 175.900 -0.217 0.000 1.094 24 Y CA -1.204 56.815 58.100 -0.135 0.000 1.253 24 Y CB 0.156 38.576 38.460 -0.066 0.000 1.203 24 Y HN 0.211 nan 8.280 nan 0.000 0.508 25 Y N 1.909 122.261 120.300 0.086 0.000 2.721 25 Y HA 0.162 4.711 4.550 -0.001 0.000 0.329 25 Y C 0.820 176.629 175.900 -0.151 0.000 1.211 25 Y CA 0.737 58.810 58.100 -0.046 0.000 1.512 25 Y CB 0.290 38.739 38.460 -0.019 0.000 1.249 25 Y HN 0.525 nan 8.280 nan 0.000 0.549 26 T N 4.752 119.160 114.554 -0.244 0.000 2.864 26 T HA 0.674 5.023 4.350 -0.001 0.000 0.299 26 T C -1.305 173.113 174.700 -0.471 0.000 1.166 26 T CA -0.721 61.144 62.100 -0.392 0.000 1.007 26 T CB 1.800 70.343 68.868 -0.541 0.000 1.219 26 T HN 0.521 nan 8.240 nan 0.000 0.506 27 I N 0.300 120.801 120.570 -0.115 0.000 2.913 27 I HA 0.582 4.752 4.170 -0.001 0.000 0.302 27 I C 0.354 176.639 176.117 0.280 0.000 1.246 27 I CA 0.077 61.453 61.300 0.126 0.000 1.010 27 I CB 1.676 39.768 38.000 0.153 0.000 1.259 27 I HN 0.940 nan 8.210 nan 0.000 0.434 28 G N 5.191 114.183 108.800 0.321 0.000 2.682 28 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.256 28 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.256 28 G C 0.050 175.148 174.900 0.330 0.000 1.333 28 G CA -0.034 45.240 45.100 0.290 0.000 0.904 28 G HN 0.804 nan 8.290 nan 0.000 0.569 29 I N 2.178 122.908 120.570 0.268 0.000 3.141 29 I HA 0.243 4.413 4.170 -0.001 0.000 0.316 29 I C 1.859 178.212 176.117 0.393 0.000 1.114 29 I CA 1.520 62.965 61.300 0.242 0.000 2.593 29 I CB -1.393 36.654 38.000 0.079 0.000 1.708 29 I HN 1.821 nan 8.210 nan 0.000 1.207 30 G N 2.345 111.380 108.800 0.392 0.000 2.143 30 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.249 30 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.249 30 G C 0.319 175.363 174.900 0.239 0.000 0.981 30 G CA -0.046 45.256 45.100 0.337 0.000 0.665 30 G HN 0.718 nan 8.290 nan 0.000 0.528 31 H N 0.456 119.634 119.070 0.180 0.000 3.215 31 H HA 0.513 5.069 4.556 -0.001 0.000 0.253 31 H C 1.134 176.482 175.328 0.032 0.000 1.102 31 H CA -0.101 56.016 56.048 0.114 0.000 1.482 31 H CB -0.075 29.769 29.762 0.137 0.000 1.542 31 H HN 0.502 nan 8.280 nan 0.000 0.498 32 L N 4.621 125.597 121.223 -0.412 0.000 2.492 32 L HA -0.039 4.301 4.340 -0.001 0.000 0.280 32 L C 0.134 176.779 176.870 -0.375 0.000 1.240 32 L CA 0.311 54.962 54.840 -0.316 0.000 0.831 32 L CB 0.404 42.298 42.059 -0.275 0.000 1.100 32 L HN 0.820 nan 8.230 nan 0.000 0.505 33 L N 0.874 122.015 121.223 -0.138 0.000 2.678 33 L HA 0.269 4.609 4.340 -0.001 0.000 0.211 33 L C 0.481 177.330 176.870 -0.035 0.000 1.043 33 L CA 0.524 55.334 54.840 -0.049 0.000 0.881 33 L CB 0.835 42.911 42.059 0.029 0.000 1.361 33 L HN 0.779 nan 8.230 nan 0.000 0.484 34 T N -1.909 112.654 114.554 0.016 0.000 2.711 34 T HA 0.307 4.657 4.350 -0.001 0.000 0.302 34 T C -0.719 174.039 174.700 0.096 0.000 1.373 34 T CA -0.488 61.626 62.100 0.023 0.000 1.000 34 T CB 1.974 70.849 68.868 0.012 0.000 1.483 34 T HN -0.006 nan 8.240 nan 0.000 0.499 35 K N 0.383 120.838 120.400 0.091 0.000 2.450 35 K HA 0.260 4.580 4.320 -0.001 0.000 0.206 35 K C 0.325 177.086 176.600 0.268 0.000 1.148 35 K CA -0.081 56.331 56.287 0.209 0.000 1.014 35 K CB 0.787 33.293 32.500 0.010 0.000 0.966 35 K HN 0.660 nan 8.250 nan 0.000 0.566 36 S N 1.205 117.007 115.700 0.170 0.000 2.562 36 S HA 0.227 4.697 4.470 -0.001 0.000 0.275 36 S C -2.047 172.657 174.600 0.174 0.000 1.281 36 S CA -1.221 57.058 58.200 0.132 0.000 1.045 36 S CB 1.198 64.439 63.200 0.069 0.000 0.962 36 S HN -0.156 nan 8.310 nan 0.000 0.503 37 P HA -0.036 nan 4.420 nan 0.000 0.222 37 P C 0.461 177.878 177.300 0.195 0.000 1.142 37 P CA 0.726 63.936 63.100 0.183 0.000 0.788 37 P CB -0.113 31.649 31.700 0.103 0.000 0.767 38 S N -0.406 115.344 115.700 0.083 0.000 2.515 38 S HA 0.032 4.502 4.470 -0.001 0.000 0.285 38 S C 1.183 175.655 174.600 -0.213 0.000 1.265 38 S CA -0.532 57.660 58.200 -0.013 0.000 1.079 38 S CB -0.225 62.952 63.200 -0.038 0.000 0.877 38 S HN -0.023 nan 8.310 nan 0.000 0.493 39 L N 6.088 127.190 121.223 -0.202 0.000 2.156 39 L HA -0.011 4.329 4.340 -0.001 0.000 0.208 39 L C 2.232 178.898 176.870 -0.340 0.000 1.095 39 L CA 1.555 56.117 54.840 -0.462 0.000 0.770 39 L CB -0.497 41.506 42.059 -0.093 0.000 0.914 39 L HN 0.790 nan 8.230 nan 0.000 0.439 40 N N 0.090 118.686 118.700 -0.173 0.000 2.069 40 N HA -0.248 4.492 4.740 -0.001 0.000 0.191 40 N C 1.805 177.239 175.510 -0.127 0.000 1.031 40 N CA 1.599 54.583 53.050 -0.111 0.000 0.852 40 N CB -0.018 38.431 38.487 -0.062 0.000 1.018 40 N HN 0.542 nan 8.380 nan 0.000 0.423 41 A N 1.179 123.913 122.820 -0.144 0.000 1.851 41 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 41 A C 2.455 179.946 177.584 -0.154 0.000 1.195 41 A CA 2.412 54.376 52.037 -0.121 0.000 0.622 41 A CB -1.280 17.660 19.000 -0.101 0.000 0.831 41 A HN 0.453 nan 8.150 nan 0.000 0.444 42 A N -0.673 121.971 122.820 -0.293 0.000 1.917 42 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 42 A C 2.125 179.608 177.584 -0.169 0.000 1.182 42 A CA 2.411 54.264 52.037 -0.307 0.000 0.633 42 A CB -0.489 18.049 19.000 -0.770 0.000 0.819 42 A HN 0.539 nan 8.150 nan 0.000 0.448 43 K N -0.601 119.697 120.400 -0.171 0.000 2.025 43 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 43 K C 2.556 179.125 176.600 -0.052 0.000 1.049 43 K CA 1.372 57.608 56.287 -0.085 0.000 0.933 43 K CB -0.267 32.189 32.500 -0.074 0.000 0.714 43 K HN 0.467 nan 8.250 nan 0.000 0.438 44 S N 0.759 116.423 115.700 -0.060 0.000 2.351 44 S HA -0.187 4.282 4.470 -0.001 0.000 0.220 44 S C 1.727 176.313 174.600 -0.023 0.000 1.035 44 S CA 1.390 59.568 58.200 -0.037 0.000 1.031 44 S CB -0.294 62.883 63.200 -0.038 0.000 0.928 44 S HN 0.216 nan 8.310 nan 0.000 0.433 45 E N 0.826 121.010 120.200 -0.027 0.000 2.187 45 E HA -0.174 4.175 4.350 -0.001 0.000 0.199 45 E C 2.032 178.641 176.600 0.015 0.000 1.004 45 E CA 1.072 57.468 56.400 -0.006 0.000 0.813 45 E CB -0.621 29.075 29.700 -0.006 0.000 0.736 45 E HN 0.543 nan 8.360 nan 0.000 0.468 46 L N 1.464 122.693 121.223 0.011 0.000 2.095 46 L HA -0.083 4.257 4.340 -0.001 0.000 0.204 46 L C 1.473 178.355 176.870 0.019 0.000 1.080 46 L CA 1.686 56.544 54.840 0.031 0.000 0.759 46 L CB -0.189 41.890 42.059 0.033 0.000 0.914 46 L HN -0.148 nan 8.230 nan 0.000 0.439 47 D N -0.420 119.984 120.400 0.006 0.000 2.219 47 D HA -0.155 4.485 4.640 -0.001 0.000 0.205 47 D C 1.957 178.258 176.300 0.003 0.000 0.970 47 D CA 0.643 54.645 54.000 0.003 0.000 0.851 47 D CB 0.020 40.819 40.800 -0.002 0.000 0.943 47 D HN 0.310 nan 8.370 nan 0.000 0.488 48 K N 0.954 121.356 120.400 0.004 0.000 1.980 48 K HA 0.017 4.337 4.320 -0.001 0.000 0.208 48 K C 2.070 178.674 176.600 0.007 0.000 1.043 48 K CA 0.964 57.253 56.287 0.003 0.000 0.938 48 K CB -0.298 32.205 32.500 0.004 0.000 0.724 48 K HN 0.008 nan 8.250 nan 0.000 0.438 49 A N 1.429 124.259 122.820 0.017 0.000 1.940 49 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 49 A C 2.023 179.605 177.584 -0.005 0.000 1.176 49 A CA 1.902 53.948 52.037 0.016 0.000 0.631 49 A CB -0.513 18.516 19.000 0.048 0.000 0.814 49 A HN 0.510 nan 8.150 nan 0.000 0.446 50 I N -3.287 117.281 120.570 -0.002 0.000 3.793 50 I HA 0.430 4.600 4.170 -0.001 0.000 0.315 50 I C 1.204 177.317 176.117 -0.008 0.000 1.275 50 I CA 1.120 62.413 61.300 -0.011 0.000 1.214 50 I CB 0.024 38.018 38.000 -0.009 0.000 1.018 50 I HN 0.456 nan 8.210 nan 0.000 0.439 51 G N 1.632 110.430 108.800 -0.004 0.000 2.148 51 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.254 51 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.254 51 G C 0.324 175.222 174.900 -0.004 0.000 0.981 51 G CA 0.575 45.672 45.100 -0.005 0.000 0.670 51 G HN 0.849 nan 8.290 nan 0.000 0.528 52 R N -1.831 118.668 120.500 -0.002 0.000 2.781 52 R HA 0.496 4.836 4.340 -0.001 0.000 0.268 52 R C 0.069 176.369 176.300 0.001 0.000 1.047 52 R CA -0.543 55.557 56.100 -0.001 0.000 0.925 52 R CB -0.215 30.084 30.300 -0.002 0.000 1.246 52 R HN 0.177 nan 8.270 nan 0.000 0.456 53 N N 0.285 118.986 118.700 0.001 0.000 2.950 53 N HA 0.028 4.767 4.740 -0.001 0.000 0.313 53 N C -0.050 175.464 175.510 0.006 0.000 1.213 53 N CA -0.357 52.695 53.050 0.002 0.000 1.184 53 N CB -0.252 38.236 38.487 0.002 0.000 1.454 53 N HN 0.411 nan 8.380 nan 0.000 0.532 54 C N 0.702 120.006 119.300 0.008 0.000 2.496 54 C HA -0.038 4.422 4.460 -0.001 0.000 0.281 54 C C 1.303 176.303 174.990 0.016 0.000 1.250 54 C CA 0.226 59.252 59.018 0.014 0.000 1.717 54 C CB -1.347 26.403 27.740 0.018 0.000 2.082 54 C HN 0.916 nan 8.230 nan 0.000 0.472 55 N N -0.546 118.163 118.700 0.014 0.000 2.858 55 N HA -0.057 4.682 4.740 -0.001 0.000 0.247 55 N C 0.460 175.986 175.510 0.026 0.000 1.092 55 N CA 1.356 54.415 53.050 0.015 0.000 0.675 55 N CB -1.313 37.182 38.487 0.013 0.000 0.959 55 N HN 1.121 nan 8.380 nan 0.000 0.558 56 G N -1.810 107.007 108.800 0.030 0.000 2.166 56 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.260 56 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.260 56 G C -0.087 174.853 174.900 0.068 0.000 0.986 56 G CA 0.628 45.758 45.100 0.051 0.000 0.683 56 G HN 1.106 nan 8.290 nan 0.000 0.527 57 V N 0.955 120.902 119.914 0.055 0.000 2.733 57 V HA 0.720 4.840 4.120 -0.001 0.000 0.306 57 V C 0.214 176.338 176.094 0.050 0.000 1.084 57 V CA -0.481 61.854 62.300 0.058 0.000 0.905 57 V CB 1.871 33.724 31.823 0.050 0.000 1.010 57 V HN 0.672 nan 8.190 nan 0.000 0.424 58 I N 0.838 121.443 120.570 0.058 0.000 3.002 58 I HA 0.870 5.040 4.170 -0.001 0.000 0.310 58 I C 0.220 176.365 176.117 0.046 0.000 1.087 58 I CA -0.766 60.563 61.300 0.048 0.000 1.017 58 I CB 2.372 40.404 38.000 0.054 0.000 1.226 58 I HN 0.634 nan 8.210 nan 0.000 0.443 59 T N -0.469 114.105 114.554 0.032 0.000 2.882 59 T HA 0.266 4.615 4.350 -0.001 0.000 0.287 59 T C 0.905 175.625 174.700 0.034 0.000 0.992 59 T CA -0.611 61.505 62.100 0.027 0.000 1.076 59 T CB 1.386 70.260 68.868 0.010 0.000 0.961 59 T HN 0.767 nan 8.240 nan 0.000 0.490 60 K N 1.452 121.882 120.400 0.049 0.000 2.259 60 K HA -0.205 4.114 4.320 -0.001 0.000 0.206 60 K C 1.161 177.762 176.600 0.001 0.000 1.044 60 K CA 2.130 58.468 56.287 0.085 0.000 0.931 60 K CB -0.302 32.251 32.500 0.089 0.000 0.726 60 K HN 0.736 nan 8.250 nan 0.000 0.467 61 D N 0.125 120.497 120.400 -0.046 0.000 2.106 61 D HA -0.112 4.528 4.640 -0.001 0.000 0.203 61 D C 1.735 177.973 176.300 -0.104 0.000 0.977 61 D CA 0.745 54.674 54.000 -0.117 0.000 0.844 61 D CB -0.354 40.393 40.800 -0.088 0.000 1.002 61 D HN 0.297 nan 8.370 nan 0.000 0.461 62 E N 0.959 121.131 120.200 -0.047 0.000 2.236 62 E HA -0.228 4.122 4.350 -0.001 0.000 0.205 62 E C 1.901 178.487 176.600 -0.024 0.000 1.028 62 E CA 1.388 57.769 56.400 -0.032 0.000 0.827 62 E CB -0.093 29.604 29.700 -0.005 0.000 0.735 62 E HN 0.242 nan 8.360 nan 0.000 0.470 63 A N 0.503 123.327 122.820 0.007 0.000 2.016 63 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 63 A C 1.964 179.587 177.584 0.064 0.000 1.162 63 A CA 1.113 53.202 52.037 0.087 0.000 0.662 63 A CB -0.181 18.931 19.000 0.186 0.000 0.812 63 A HN 0.223 nan 8.150 nan 0.000 0.450 64 E N 0.429 120.504 120.200 -0.208 0.000 2.051 64 E HA -0.267 4.083 4.350 -0.001 0.000 0.192 64 E C 1.987 178.547 176.600 -0.066 0.000 0.991 64 E CA 1.766 57.894 56.400 -0.453 0.000 0.799 64 E CB -0.105 29.240 29.700 -0.592 0.000 0.748 64 E HN 0.545 nan 8.360 nan 0.000 0.449 65 K N 0.498 120.851 120.400 -0.078 0.000 2.057 65 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 65 K C 2.017 178.583 176.600 -0.057 0.000 1.049 65 K CA 1.550 57.803 56.287 -0.057 0.000 0.931 65 K CB -0.347 32.109 32.500 -0.072 0.000 0.714 65 K HN 0.202 nan 8.250 nan 0.000 0.440 66 L N -0.005 121.166 121.223 -0.087 0.000 2.093 66 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 66 L C 2.340 179.216 176.870 0.010 0.000 1.085 66 L CA 0.993 55.676 54.840 -0.261 0.000 0.755 66 L CB -0.552 41.174 42.059 -0.556 0.000 0.904 66 L HN 0.202 nan 8.230 nan 0.000 0.435 67 F N 1.439 121.413 119.950 0.040 0.000 2.026 67 F HA -0.265 4.261 4.527 -0.000 0.000 0.296 67 F C 2.229 178.126 175.800 0.161 0.000 1.133 67 F CA 2.002 60.115 58.000 0.189 0.000 1.188 67 F CB -0.695 38.461 39.000 0.260 0.000 0.968 67 F HN 0.079 nan 8.300 nan 0.000 0.476 68 N N -0.351 118.301 118.700 -0.079 0.000 2.091 68 N HA -0.296 4.443 4.740 -0.001 0.000 0.193 68 N C 1.838 177.276 175.510 -0.121 0.000 1.021 68 N CA 1.662 54.614 53.050 -0.163 0.000 0.862 68 N CB -0.258 38.192 38.487 -0.063 0.000 1.018 68 N HN 0.539 nan 8.380 nan 0.000 0.429 69 Q N 0.436 120.200 119.800 -0.060 0.000 2.050 69 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 69 Q C 1.283 177.271 176.000 -0.021 0.000 0.980 69 Q CA 1.136 56.919 55.803 -0.032 0.000 0.840 69 Q CB 0.056 28.785 28.738 -0.015 0.000 0.898 69 Q HN 0.376 nan 8.270 nan 0.000 0.424 70 D N -0.295 120.115 120.400 0.017 0.000 2.218 70 D HA -0.115 4.524 4.640 -0.001 0.000 0.204 70 D C 1.865 178.144 176.300 -0.036 0.000 0.976 70 D CA 0.954 54.975 54.000 0.036 0.000 0.853 70 D CB 0.224 41.165 40.800 0.234 0.000 0.939 70 D HN 0.116 nan 8.370 nan 0.000 0.481 71 V N 1.079 120.934 119.914 -0.099 0.000 2.302 71 V HA -0.160 3.959 4.120 -0.001 0.000 0.243 71 V C 2.078 178.143 176.094 -0.048 0.000 1.036 71 V CA 1.260 63.529 62.300 -0.051 0.000 1.020 71 V CB -0.446 31.232 31.823 -0.241 0.000 0.657 71 V HN -0.021 nan 8.190 nan 0.000 0.453 72 D N 0.853 121.211 120.400 -0.070 0.000 2.133 72 D HA -0.217 4.422 4.640 -0.001 0.000 0.192 72 D C 2.199 178.462 176.300 -0.061 0.000 1.001 72 D CA 2.045 56.011 54.000 -0.057 0.000 0.844 72 D CB -0.254 40.516 40.800 -0.050 0.000 0.944 72 D HN 0.451 nan 8.370 nan 0.000 0.447 73 A N 0.785 123.567 122.820 -0.063 0.000 1.898 73 A HA 0.014 4.334 4.320 -0.001 0.000 0.216 73 A C 2.334 179.865 177.584 -0.089 0.000 1.181 73 A CA 2.161 54.155 52.037 -0.072 0.000 0.620 73 A CB -0.716 18.241 19.000 -0.071 0.000 0.819 73 A HN 0.241 nan 8.150 nan 0.000 0.442 74 A N -0.216 122.543 122.820 -0.101 0.000 1.859 74 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 74 A C 2.241 179.776 177.584 -0.081 0.000 1.198 74 A CA 2.244 54.224 52.037 -0.095 0.000 0.629 74 A CB -1.211 17.757 19.000 -0.053 0.000 0.830 74 A HN 0.503 nan 8.150 nan 0.000 0.446 75 V N -0.220 119.642 119.914 -0.086 0.000 2.295 75 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 75 V C 2.556 178.541 176.094 -0.182 0.000 1.049 75 V CA 2.230 64.425 62.300 -0.175 0.000 1.024 75 V CB -0.906 30.832 31.823 -0.142 0.000 0.648 75 V HN 0.514 nan 8.190 nan 0.000 0.447 76 R N 0.053 120.482 120.500 -0.119 0.000 2.200 76 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 76 R C 2.238 178.481 176.300 -0.095 0.000 1.127 76 R CA 1.368 57.409 56.100 -0.099 0.000 0.989 76 R CB -0.459 29.797 30.300 -0.072 0.000 0.869 76 R HN 0.633 nan 8.270 nan 0.000 0.459 77 G N -0.201 108.542 108.800 -0.095 0.000 2.608 77 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.210 77 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.210 77 G C 1.322 176.172 174.900 -0.083 0.000 1.139 77 G CA -0.179 44.874 45.100 -0.077 0.000 0.812 77 G HN 0.086 nan 8.290 nan 0.000 0.529 78 I N 0.896 121.396 120.570 -0.117 0.000 2.127 78 I HA -0.193 3.977 4.170 -0.001 0.000 0.241 78 I C 2.663 178.699 176.117 -0.136 0.000 1.075 78 I CA 1.034 62.259 61.300 -0.126 0.000 1.334 78 I CB -0.242 37.646 38.000 -0.187 0.000 1.040 78 I HN 0.093 nan 8.210 nan 0.000 0.405 79 L N 0.009 121.110 121.223 -0.202 0.000 2.042 79 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 79 L C 2.429 179.255 176.870 -0.074 0.000 1.076 79 L CA 1.489 56.243 54.840 -0.144 0.000 0.749 79 L CB -0.695 41.269 42.059 -0.158 0.000 0.893 79 L HN 0.140 nan 8.230 nan 0.000 0.432 80 R N 0.071 120.528 120.500 -0.070 0.000 2.357 80 R HA -0.041 4.299 4.340 -0.001 0.000 0.202 80 R C 0.429 176.710 176.300 -0.032 0.000 1.047 80 R CA 0.098 56.171 56.100 -0.045 0.000 1.034 80 R CB -0.507 29.766 30.300 -0.044 0.000 0.875 80 R HN 0.262 nan 8.270 nan 0.000 0.473 81 N N 0.212 118.894 118.700 -0.031 0.000 2.446 81 N HA 0.141 4.880 4.740 -0.001 0.000 0.265 81 N C 0.152 175.662 175.510 -0.001 0.000 0.975 81 N CA -0.121 52.921 53.050 -0.014 0.000 0.928 81 N CB 1.685 40.167 38.487 -0.009 0.000 1.160 81 N HN -0.003 nan 8.380 nan 0.000 0.495 82 A N 3.857 126.678 122.820 0.002 0.000 2.234 82 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 82 A C 1.655 179.248 177.584 0.015 0.000 1.167 82 A CA 1.264 53.305 52.037 0.007 0.000 0.698 82 A CB 0.003 19.005 19.000 0.004 0.000 0.779 82 A HN 0.713 nan 8.150 nan 0.000 0.475 83 K N -1.137 119.274 120.400 0.019 0.000 2.329 83 K HA 0.268 4.588 4.320 -0.001 0.000 0.198 83 K C 1.622 178.245 176.600 0.038 0.000 1.085 83 K CA 0.351 56.653 56.287 0.026 0.000 0.961 83 K CB -0.074 32.442 32.500 0.026 0.000 0.971 83 K HN 0.436 nan 8.250 nan 0.000 0.502 84 L N 1.361 122.608 121.223 0.040 0.000 2.095 84 L HA -0.048 4.291 4.340 -0.001 0.000 0.204 84 L C 2.567 179.488 176.870 0.085 0.000 1.080 84 L CA 1.000 55.877 54.840 0.063 0.000 0.759 84 L CB -0.422 41.671 42.059 0.056 0.000 0.914 84 L HN 0.109 nan 8.230 nan 0.000 0.439 85 K N 0.332 120.762 120.400 0.050 0.000 2.032 85 K HA -0.222 4.098 4.320 -0.001 0.000 0.218 85 K C -0.336 176.324 176.600 0.101 0.000 1.054 85 K CA 2.373 58.694 56.287 0.057 0.000 0.941 85 K CB -1.077 31.435 32.500 0.020 0.000 0.720 85 K HN 0.204 nan 8.250 nan 0.000 0.449 86 P HA -0.150 nan 4.420 nan 0.000 0.216 86 P C 1.529 178.878 177.300 0.082 0.000 1.153 86 P CA 1.351 64.491 63.100 0.067 0.000 0.858 86 P CB -0.082 31.643 31.700 0.042 0.000 0.789 87 V N -1.452 118.515 119.914 0.088 0.000 2.453 87 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 87 V C 2.585 178.744 176.094 0.109 0.000 1.048 87 V CA 1.493 63.840 62.300 0.078 0.000 1.049 87 V CB -1.538 30.318 31.823 0.055 0.000 0.672 87 V HN -0.028 nan 8.190 nan 0.000 0.457 88 Y N 1.527 121.846 120.300 0.032 0.000 2.145 88 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 88 Y C 2.346 178.273 175.900 0.045 0.000 1.145 88 Y CA 1.990 60.115 58.100 0.042 0.000 1.148 88 Y CB -0.299 38.184 38.460 0.037 0.000 0.981 88 Y HN 0.278 nan 8.280 nan 0.000 0.507 89 D N -0.567 119.997 120.400 0.273 0.000 2.144 89 D HA -0.169 4.471 4.640 -0.001 0.000 0.199 89 D C 2.388 178.733 176.300 0.075 0.000 0.984 89 D CA 1.676 55.783 54.000 0.178 0.000 0.834 89 D CB -0.374 40.511 40.800 0.141 0.000 0.955 89 D HN 0.478 nan 8.370 nan 0.000 0.465 90 S N 0.651 116.391 115.700 0.067 0.000 2.365 90 S HA -0.153 4.317 4.470 -0.001 0.000 0.225 90 S C 1.416 176.056 174.600 0.067 0.000 1.039 90 S CA 0.563 58.801 58.200 0.063 0.000 1.033 90 S CB -0.611 62.631 63.200 0.069 0.000 0.887 90 S HN 0.216 nan 8.310 nan 0.000 0.447 91 L N 2.919 124.151 121.223 0.014 0.000 2.473 91 L HA 0.148 4.488 4.340 -0.001 0.000 0.265 91 L C 0.692 177.526 176.870 -0.060 0.000 1.243 91 L CA -0.342 54.483 54.840 -0.025 0.000 0.822 91 L CB 0.034 42.017 42.059 -0.126 0.000 1.101 91 L HN 0.431 nan 8.230 nan 0.000 0.507 92 D N 0.413 120.769 120.400 -0.074 0.000 2.437 92 D HA 0.257 4.896 4.640 -0.001 0.000 0.259 92 D C 0.710 176.939 176.300 -0.119 0.000 1.118 92 D CA -0.174 53.785 54.000 -0.070 0.000 1.017 92 D CB 1.193 41.956 40.800 -0.061 0.000 1.120 92 D HN 0.518 nan 8.370 nan 0.000 0.541 93 A N 0.393 123.167 122.820 -0.077 0.000 1.896 93 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 93 A C 2.289 179.818 177.584 -0.091 0.000 1.206 93 A CA 2.401 54.404 52.037 -0.057 0.000 0.647 93 A CB -1.114 17.890 19.000 0.007 0.000 0.828 93 A HN 0.400 nan 8.150 nan 0.000 0.455 94 V N -0.202 119.608 119.914 -0.173 0.000 2.307 94 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 94 V C 2.630 178.502 176.094 -0.370 0.000 1.045 94 V CA 2.146 64.230 62.300 -0.359 0.000 1.024 94 V CB -0.716 30.711 31.823 -0.660 0.000 0.651 94 V HN 0.546 nan 8.190 nan 0.000 0.449 95 R N -0.410 119.909 120.500 -0.301 0.000 2.152 95 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 95 R C 2.426 178.667 176.300 -0.099 0.000 1.117 95 R CA 0.998 56.981 56.100 -0.194 0.000 0.981 95 R CB -0.341 29.883 30.300 -0.127 0.000 0.870 95 R HN 0.521 nan 8.270 nan 0.000 0.451 96 R N 0.306 120.697 120.500 -0.182 0.000 2.082 96 R HA -0.159 4.181 4.340 -0.001 0.000 0.234 96 R C 2.470 178.740 176.300 -0.050 0.000 1.136 96 R CA 1.827 57.783 56.100 -0.241 0.000 0.935 96 R CB -0.941 29.149 30.300 -0.350 0.000 0.842 96 R HN 0.252 nan 8.270 nan 0.000 0.430 97 C N 0.565 119.847 119.300 -0.030 0.000 2.375 97 C HA -0.235 4.225 4.460 -0.001 0.000 0.274 97 C C 3.042 178.021 174.990 -0.019 0.000 1.190 97 C CA 1.013 60.063 59.018 0.054 0.000 1.775 97 C CB -1.251 26.589 27.740 0.166 0.000 2.067 97 C HN 0.650 nan 8.230 nan 0.000 0.463 98 A N -0.252 122.449 122.820 -0.199 0.000 1.851 98 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 98 A C 2.035 179.545 177.584 -0.124 0.000 1.195 98 A CA 1.920 53.748 52.037 -0.349 0.000 0.622 98 A CB -0.843 17.526 19.000 -1.051 0.000 0.831 98 A HN 0.497 nan 8.150 nan 0.000 0.444 99 L N -0.627 120.635 121.223 0.064 0.000 2.129 99 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 99 L C 2.119 179.098 176.870 0.181 0.000 1.087 99 L CA 1.728 56.687 54.840 0.199 0.000 0.757 99 L CB -0.381 41.829 42.059 0.253 0.000 0.896 99 L HN 0.400 nan 8.230 nan 0.000 0.434 100 I N -0.646 120.043 120.570 0.198 0.000 2.439 100 I HA -0.225 3.944 4.170 -0.001 0.000 0.251 100 I C 2.335 178.634 176.117 0.302 0.000 1.139 100 I CA 0.904 62.372 61.300 0.281 0.000 1.438 100 I CB -0.619 37.555 38.000 0.290 0.000 1.085 100 I HN 0.388 nan 8.210 nan 0.000 0.427 101 N N 0.973 119.770 118.700 0.161 0.000 2.084 101 N HA -0.186 4.554 4.740 -0.001 0.000 0.190 101 N C 1.955 177.592 175.510 0.211 0.000 1.030 101 N CA 1.713 54.846 53.050 0.138 0.000 0.849 101 N CB -0.092 38.436 38.487 0.067 0.000 1.012 101 N HN 0.251 nan 8.380 nan 0.000 0.423 102 M N 0.159 119.842 119.600 0.138 0.000 2.082 102 M HA -0.172 4.308 4.480 -0.001 0.000 0.258 102 M C 2.295 178.659 176.300 0.106 0.000 1.069 102 M CA 1.358 56.695 55.300 0.062 0.000 1.102 102 M CB -0.302 32.216 32.600 -0.136 0.000 1.336 102 M HN -0.045 nan 8.290 nan 0.000 0.404 103 V N -0.382 119.617 119.914 0.143 0.000 2.261 103 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 103 V C 2.071 178.267 176.094 0.170 0.000 1.047 103 V CA 1.985 64.363 62.300 0.129 0.000 1.015 103 V CB -0.732 31.163 31.823 0.118 0.000 0.642 103 V HN 0.320 nan 8.190 nan 0.000 0.446 104 F N 0.075 120.079 119.950 0.089 0.000 2.287 104 F HA -0.240 4.287 4.527 -0.000 0.000 0.301 104 F C 2.523 178.395 175.800 0.119 0.000 1.069 104 F CA 2.205 60.272 58.000 0.112 0.000 1.372 104 F CB -0.021 39.068 39.000 0.149 0.000 1.056 104 F HN 0.216 nan 8.300 nan 0.000 0.523 105 Q N -0.012 119.981 119.800 0.321 0.000 2.324 105 Q HA -0.027 4.313 4.340 -0.001 0.000 0.207 105 Q C 1.043 177.158 176.000 0.192 0.000 0.928 105 Q CA 1.145 57.104 55.803 0.260 0.000 0.890 105 Q CB 0.315 29.226 28.738 0.289 0.000 1.001 105 Q HN 0.507 nan 8.270 nan 0.000 0.517 106 M N -1.929 117.757 119.600 0.143 0.000 2.848 106 M HA 0.524 5.003 4.480 -0.001 0.000 0.420 106 M C 0.243 176.591 176.300 0.080 0.000 1.304 106 M CA -0.065 55.304 55.300 0.115 0.000 0.844 106 M CB 1.454 34.132 32.600 0.130 0.000 1.451 106 M HN 0.097 nan 8.290 nan 0.000 0.511 107 G N 0.962 109.801 108.800 0.064 0.000 2.877 107 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.279 107 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.279 107 G C 0.052 174.974 174.900 0.036 0.000 1.431 107 G CA 0.323 45.442 45.100 0.033 0.000 0.883 107 G HN 0.575 nan 8.290 nan 0.000 0.547 108 E N -0.969 119.243 120.200 0.020 0.000 2.076 108 E HA -0.047 4.303 4.350 -0.001 0.000 0.190 108 E C 2.841 179.462 176.600 0.036 0.000 0.979 108 E CA 1.477 57.891 56.400 0.024 0.000 0.807 108 E CB -0.120 29.583 29.700 0.005 0.000 0.761 108 E HN 0.616 nan 8.360 nan 0.000 0.454 109 T N -0.003 114.568 114.554 0.028 0.000 2.788 109 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 109 T C 1.732 176.460 174.700 0.048 0.000 1.044 109 T CA 0.955 63.073 62.100 0.030 0.000 1.139 109 T CB -0.607 68.272 68.868 0.019 0.000 0.867 109 T HN 0.289 nan 8.240 nan 0.000 0.454 110 G N 1.935 110.773 108.800 0.062 0.000 2.666 110 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.215 110 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.215 110 G C 1.637 176.642 174.900 0.174 0.000 1.294 110 G CA 1.109 46.267 45.100 0.098 0.000 0.811 110 G HN 0.381 nan 8.290 nan 0.000 0.594 111 V N 1.941 121.948 119.914 0.155 0.000 2.311 111 V HA -0.318 3.802 4.120 -0.001 0.000 0.256 111 V C 3.311 179.516 176.094 0.184 0.000 1.077 111 V CA 2.508 64.891 62.300 0.138 0.000 1.067 111 V CB -1.144 30.697 31.823 0.030 0.000 0.659 111 V HN 0.563 nan 8.190 nan 0.000 0.451 112 A N 0.047 122.937 122.820 0.117 0.000 2.067 112 A HA 0.037 4.357 4.320 -0.001 0.000 0.219 112 A C 2.235 179.871 177.584 0.087 0.000 1.158 112 A CA 1.523 53.612 52.037 0.086 0.000 0.661 112 A CB -0.745 18.285 19.000 0.050 0.000 0.801 112 A HN 0.601 nan 8.150 nan 0.000 0.452 113 G N -1.999 106.855 108.800 0.089 0.000 2.880 113 G HA2 0.174 4.134 3.960 -0.001 0.000 0.209 113 G HA3 0.174 4.134 3.960 -0.001 0.000 0.209 113 G C 0.316 175.221 174.900 0.009 0.000 1.157 113 G CA -0.168 44.942 45.100 0.017 0.000 0.779 113 G HN 0.372 nan 8.290 nan 0.000 0.539 114 F N 2.635 122.566 119.950 -0.031 0.000 2.705 114 F HA 0.184 4.711 4.527 -0.001 0.000 0.355 114 F C 2.042 177.825 175.800 -0.027 0.000 1.172 114 F CA -0.178 57.802 58.000 -0.033 0.000 1.332 114 F CB -0.572 38.391 39.000 -0.063 0.000 1.621 114 F HN -0.058 nan 8.300 nan 0.000 0.605 115 T N -0.468 114.149 114.554 0.104 0.000 2.531 115 T HA -0.376 3.974 4.350 -0.001 0.000 0.261 115 T C 1.940 176.674 174.700 0.058 0.000 1.141 115 T CA 2.324 64.460 62.100 0.061 0.000 1.176 115 T CB -0.429 68.456 68.868 0.028 0.000 0.863 115 T HN 0.524 nan 8.240 nan 0.000 0.424 116 N N 0.384 119.119 118.700 0.059 0.000 2.069 116 N HA -0.082 4.658 4.740 -0.001 0.000 0.191 116 N C 2.126 177.668 175.510 0.053 0.000 1.031 116 N CA 1.253 54.332 53.050 0.049 0.000 0.852 116 N CB -0.173 38.346 38.487 0.054 0.000 1.018 116 N HN 0.197 nan 8.380 nan 0.000 0.423 117 S N 0.466 116.223 115.700 0.095 0.000 2.481 117 S HA 0.056 4.526 4.470 -0.001 0.000 0.231 117 S C 1.836 176.420 174.600 -0.027 0.000 0.996 117 S CA 0.487 58.721 58.200 0.056 0.000 0.942 117 S CB 0.045 63.309 63.200 0.106 0.000 0.768 117 S HN 0.192 nan 8.310 nan 0.000 0.520 118 L N 0.513 121.738 121.223 0.002 0.000 2.049 118 L HA 0.044 4.383 4.340 -0.001 0.000 0.203 118 L C 2.475 179.330 176.870 -0.024 0.000 1.074 118 L CA 1.022 55.844 54.840 -0.031 0.000 0.749 118 L CB -0.335 41.727 42.059 0.005 0.000 0.907 118 L HN 0.069 nan 8.230 nan 0.000 0.439 119 R N -0.431 120.066 120.500 -0.006 0.000 2.119 119 R HA -0.221 4.118 4.340 -0.001 0.000 0.246 119 R C 2.228 178.510 176.300 -0.030 0.000 1.146 119 R CA 1.893 57.985 56.100 -0.013 0.000 0.962 119 R CB -0.487 29.808 30.300 -0.008 0.000 0.863 119 R HN 0.311 nan 8.270 nan 0.000 0.442 120 M N -0.294 119.290 119.600 -0.028 0.000 2.099 120 M HA -0.143 4.337 4.480 -0.001 0.000 0.262 120 M C 2.198 178.471 176.300 -0.045 0.000 1.067 120 M CA 1.555 56.831 55.300 -0.041 0.000 1.124 120 M CB -0.358 32.232 32.600 -0.016 0.000 1.353 120 M HN 0.114 nan 8.290 nan 0.000 0.410 121 L N 0.016 121.231 121.223 -0.013 0.000 2.079 121 L HA -0.274 4.066 4.340 -0.001 0.000 0.210 121 L C 2.713 179.655 176.870 0.122 0.000 1.081 121 L CA 1.520 56.408 54.840 0.081 0.000 0.752 121 L CB -0.475 41.485 42.059 -0.164 0.000 0.896 121 L HN 0.445 nan 8.230 nan 0.000 0.433 122 Q N -0.553 119.254 119.800 0.011 0.000 2.083 122 Q HA -0.189 4.151 4.340 -0.001 0.000 0.198 122 Q C 1.705 177.671 176.000 -0.057 0.000 0.969 122 Q CA 1.090 56.894 55.803 0.001 0.000 0.838 122 Q CB 0.195 28.930 28.738 -0.005 0.000 0.900 122 Q HN 0.487 nan 8.270 nan 0.000 0.436 123 Q N 0.454 120.187 119.800 -0.111 0.000 2.373 123 Q HA 0.011 4.350 4.340 -0.001 0.000 0.206 123 Q C -0.533 175.260 176.000 -0.345 0.000 0.942 123 Q CA 0.302 56.003 55.803 -0.171 0.000 0.953 123 Q CB 0.247 28.902 28.738 -0.140 0.000 1.022 123 Q HN 0.287 nan 8.270 nan 0.000 0.502 124 K N 0.894 120.973 120.400 -0.534 0.000 3.156 124 K HA -0.197 4.122 4.320 -0.001 0.000 0.266 124 K C -0.101 175.665 176.600 -1.391 0.000 0.966 124 K CA 0.382 55.799 56.287 -1.450 0.000 0.719 124 K CB -1.161 30.705 32.500 -1.057 0.000 1.333 124 K HN 0.098 nan 8.250 nan 0.000 0.468 125 R N 0.236 120.300 120.500 -0.727 0.000 4.048 125 R HA 0.154 4.493 4.340 -0.001 0.000 0.290 125 R C 0.534 176.822 176.300 -0.020 0.000 1.519 125 R CA -0.296 55.599 56.100 -0.343 0.000 1.446 125 R CB -0.177 30.017 30.300 -0.177 0.000 1.455 125 R HN 0.383 nan 8.270 nan 0.000 0.706 126 W N -0.210 121.075 121.300 -0.026 0.000 2.290 126 W HA -0.328 4.332 4.660 -0.001 0.000 0.311 126 W C 1.138 177.664 176.519 0.011 0.000 1.238 126 W CA 0.266 57.606 57.345 -0.007 0.000 1.255 126 W CB 0.027 29.492 29.460 0.007 0.000 1.145 126 W HN 0.353 nan 8.180 nan 0.000 0.506 127 D N -0.275 120.264 120.400 0.231 0.000 2.149 127 D HA -0.041 4.599 4.640 -0.001 0.000 0.206 127 D C 2.284 178.647 176.300 0.105 0.000 0.967 127 D CA 1.551 55.637 54.000 0.145 0.000 0.848 127 D CB -0.894 39.965 40.800 0.098 0.000 0.998 127 D HN 0.026 nan 8.370 nan 0.000 0.474 128 A N 1.491 124.353 122.820 0.071 0.000 1.869 128 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 128 A C 2.344 179.970 177.584 0.070 0.000 1.203 128 A CA 3.019 55.085 52.037 0.049 0.000 0.638 128 A CB -1.085 17.923 19.000 0.014 0.000 0.831 128 A HN 0.249 nan 8.150 nan 0.000 0.450 129 A N -0.501 122.368 122.820 0.080 0.000 1.917 129 A HA 0.077 4.397 4.320 -0.001 0.000 0.219 129 A C 2.540 180.190 177.584 0.111 0.000 1.182 129 A CA 2.610 54.695 52.037 0.079 0.000 0.633 129 A CB -1.122 17.926 19.000 0.081 0.000 0.819 129 A HN 1.243 nan 8.150 nan 0.000 0.448 130 A N -0.322 122.587 122.820 0.147 0.000 1.898 130 A HA 0.189 4.509 4.320 -0.001 0.000 0.216 130 A C 2.524 180.193 177.584 0.141 0.000 1.181 130 A CA 2.074 54.211 52.037 0.167 0.000 0.620 130 A CB -1.069 18.027 19.000 0.160 0.000 0.819 130 A HN 1.092 nan 8.150 nan 0.000 0.442 131 A N 0.157 123.044 122.820 0.112 0.000 1.865 131 A HA 0.059 4.379 4.320 -0.001 0.000 0.217 131 A C 2.565 180.218 177.584 0.114 0.000 1.191 131 A CA 2.657 54.751 52.037 0.095 0.000 0.623 131 A CB -1.364 17.679 19.000 0.073 0.000 0.826 131 A HN 1.264 nan 8.150 nan 0.000 0.444 132 A N -0.320 122.570 122.820 0.117 0.000 1.894 132 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 132 A C 2.051 179.756 177.584 0.201 0.000 1.237 132 A CA 2.035 54.154 52.037 0.136 0.000 0.660 132 A CB -0.951 18.120 19.000 0.118 0.000 0.835 132 A HN 0.556 nan 8.150 nan 0.000 0.461 133 L N -0.923 120.446 121.223 0.242 0.000 2.622 133 L HA -0.025 4.314 4.340 -0.001 0.000 0.233 133 L C 2.540 179.634 176.870 0.373 0.000 1.156 133 L CA 0.444 55.510 54.840 0.377 0.000 0.866 133 L CB -0.211 42.081 42.059 0.388 0.000 0.980 133 L HN 0.485 nan 8.230 nan 0.000 0.448 134 A N -0.650 122.306 122.820 0.226 0.000 2.095 134 A HA 0.229 4.549 4.320 -0.001 0.000 0.212 134 A C 2.356 180.018 177.584 0.131 0.000 1.162 134 A CA 0.930 53.053 52.037 0.143 0.000 0.753 134 A CB -0.143 18.913 19.000 0.093 0.000 0.840 134 A HN 0.313 nan 8.150 nan 0.000 0.468 135 A N -0.304 122.609 122.820 0.155 0.000 2.081 135 A HA 0.596 4.916 4.320 -0.001 0.000 0.214 135 A C 1.382 179.055 177.584 0.149 0.000 1.158 135 A CA 0.726 52.838 52.037 0.125 0.000 0.724 135 A CB -0.537 18.522 19.000 0.099 0.000 0.826 135 A HN 0.845 nan 8.150 nan 0.000 0.463 136 A N -0.384 122.582 122.820 0.243 0.000 2.409 136 A HA 0.552 4.871 4.320 -0.001 0.000 0.262 136 A C 1.577 179.331 177.584 0.282 0.000 1.113 136 A CA 0.283 52.482 52.037 0.270 0.000 0.790 136 A CB 0.063 19.320 19.000 0.428 0.000 1.046 136 A HN 1.263 nan 8.150 nan 0.000 0.496 137 A N 2.249 125.180 122.820 0.185 0.000 2.001 137 A HA -0.282 4.037 4.320 -0.001 0.000 0.224 137 A C 1.778 179.495 177.584 0.222 0.000 1.203 137 A CA 2.448 54.580 52.037 0.158 0.000 0.667 137 A CB -1.222 17.845 19.000 0.111 0.000 0.823 137 A HN 1.468 nan 8.150 nan 0.000 0.473 138 W N 0.578 121.960 121.300 0.137 0.000 2.304 138 W HA -0.258 4.402 4.660 -0.000 0.000 0.315 138 W C 2.377 178.971 176.519 0.125 0.000 1.233 138 W CA 2.555 60.004 57.345 0.173 0.000 1.261 138 W CB -0.664 28.992 29.460 0.326 0.000 1.150 138 W HN 0.388 nan 8.180 nan 0.000 0.494 139 A N 0.377 123.190 122.820 -0.011 0.000 1.972 139 A HA 0.063 4.383 4.320 -0.001 0.000 0.219 139 A C 2.111 179.609 177.584 -0.143 0.000 1.169 139 A CA 2.476 54.364 52.037 -0.248 0.000 0.635 139 A CB -1.392 17.551 19.000 -0.095 0.000 0.810 139 A HN 0.465 nan 8.150 nan 0.000 0.446 140 A N 0.085 122.888 122.820 -0.029 0.000 1.832 140 A HA 0.219 4.539 4.320 -0.001 0.000 0.214 140 A C 2.562 180.126 177.584 -0.034 0.000 1.200 140 A CA 2.047 54.072 52.037 -0.020 0.000 0.610 140 A CB -1.367 17.644 19.000 0.019 0.000 0.842 140 A HN 1.121 nan 8.150 nan 0.000 0.444 141 A N -0.741 122.080 122.820 0.002 0.000 1.903 141 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 141 A C 2.004 179.571 177.584 -0.029 0.000 1.191 141 A CA 2.826 54.870 52.037 0.012 0.000 0.638 141 A CB -1.162 17.882 19.000 0.073 0.000 0.823 141 A HN 0.865 nan 8.150 nan 0.000 0.451 142 T N -4.367 110.124 114.554 -0.105 0.000 3.145 142 T HA 0.329 4.678 4.350 -0.001 0.000 0.281 142 T C -1.144 173.436 174.700 -0.200 0.000 1.003 142 T CA -0.043 61.981 62.100 -0.125 0.000 0.901 142 T CB 0.180 68.995 68.868 -0.088 0.000 1.112 142 T HN 0.339 nan 8.240 nan 0.000 0.535 143 P HA -0.342 nan 4.420 nan 0.000 0.236 143 P C 1.145 178.321 177.300 -0.207 0.000 1.114 143 P CA 1.694 64.663 63.100 -0.218 0.000 0.951 143 P CB -0.088 31.532 31.700 -0.132 0.000 0.727 144 N N -1.609 116.995 118.700 -0.161 0.000 2.135 144 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 144 N C 1.880 177.291 175.510 -0.166 0.000 1.027 144 N CA 1.027 53.989 53.050 -0.145 0.000 0.849 144 N CB -0.714 37.710 38.487 -0.105 0.000 1.002 144 N HN 0.119 nan 8.380 nan 0.000 0.425 145 R N 0.638 121.051 120.500 -0.144 0.000 2.193 145 R HA 0.139 4.478 4.340 -0.001 0.000 0.213 145 R C 1.477 177.691 176.300 -0.143 0.000 1.055 145 R CA 0.818 56.868 56.100 -0.084 0.000 0.995 145 R CB -0.128 30.183 30.300 0.017 0.000 0.893 145 R HN 0.151 nan 8.270 nan 0.000 0.459 146 A N 1.109 123.685 122.820 -0.407 0.000 2.067 146 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 146 A C 1.871 179.202 177.584 -0.422 0.000 1.158 146 A CA 1.035 52.566 52.037 -0.842 0.000 0.661 146 A CB -0.080 18.000 19.000 -1.533 0.000 0.801 146 A HN 0.307 nan 8.150 nan 0.000 0.452 147 K N -0.650 119.589 120.400 -0.269 0.000 2.044 147 K HA 0.020 4.340 4.320 -0.001 0.000 0.204 147 K C 2.217 178.739 176.600 -0.129 0.000 1.049 147 K CA 0.987 57.175 56.287 -0.165 0.000 0.945 147 K CB -0.136 32.273 32.500 -0.152 0.000 0.724 147 K HN 0.294 nan 8.250 nan 0.000 0.440 148 R N 0.575 120.964 120.500 -0.185 0.000 2.120 148 R HA -0.077 4.262 4.340 -0.001 0.000 0.234 148 R C 2.192 178.447 176.300 -0.074 0.000 1.123 148 R CA 0.882 56.813 56.100 -0.281 0.000 0.975 148 R CB -0.198 29.723 30.300 -0.630 0.000 0.866 148 R HN 0.012 nan 8.270 nan 0.000 0.446 149 V N 0.564 120.493 119.914 0.025 0.000 2.591 149 V HA -0.126 3.994 4.120 -0.001 0.000 0.249 149 V C 1.938 177.985 176.094 -0.079 0.000 1.053 149 V CA 1.317 63.633 62.300 0.028 0.000 1.068 149 V CB -0.050 31.901 31.823 0.212 0.000 0.689 149 V HN 0.255 nan 8.190 nan 0.000 0.462 150 I N -0.428 120.195 120.570 0.088 0.000 2.500 150 I HA -0.154 4.016 4.170 -0.001 0.000 0.252 150 I C 2.342 178.514 176.117 0.091 0.000 1.142 150 I CA 1.350 62.762 61.300 0.187 0.000 1.451 150 I CB -0.233 37.880 38.000 0.189 0.000 1.093 150 I HN 0.303 nan 8.210 nan 0.000 0.430 151 T N -0.288 114.265 114.554 -0.002 0.000 2.821 151 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 151 T C 1.896 176.557 174.700 -0.066 0.000 1.046 151 T CA 1.827 63.913 62.100 -0.024 0.000 1.139 151 T CB -0.345 68.491 68.868 -0.053 0.000 0.871 151 T HN 0.311 nan 8.240 nan 0.000 0.454 152 T N 1.904 116.379 114.554 -0.131 0.000 2.720 152 T HA -0.058 4.292 4.350 -0.001 0.000 0.268 152 T C 1.485 176.017 174.700 -0.279 0.000 1.037 152 T CA 1.039 62.984 62.100 -0.258 0.000 1.144 152 T CB -0.450 68.224 68.868 -0.324 0.000 0.864 152 T HN 0.249 nan 8.240 nan 0.000 0.444 153 F N 1.120 120.943 119.950 -0.211 0.000 2.325 153 F HA 0.170 4.697 4.527 -0.001 0.000 0.299 153 F C 2.467 178.051 175.800 -0.361 0.000 1.090 153 F CA 0.158 57.972 58.000 -0.310 0.000 1.392 153 F CB -0.417 38.497 39.000 -0.142 0.000 1.053 153 F HN 0.008 nan 8.300 nan 0.000 0.521 154 R N -0.442 120.070 120.500 0.019 0.000 2.062 154 R HA -0.090 4.250 4.340 -0.001 0.000 0.226 154 R C 2.323 178.576 176.300 -0.077 0.000 1.125 154 R CA 1.916 58.033 56.100 0.028 0.000 0.966 154 R CB -0.368 29.976 30.300 0.073 0.000 0.861 154 R HN 0.367 nan 8.270 nan 0.000 0.433 155 T N -4.055 110.426 114.554 -0.123 0.000 3.039 155 T HA 0.141 4.490 4.350 -0.001 0.000 0.250 155 T C 1.307 175.873 174.700 -0.224 0.000 1.052 155 T CA 0.950 62.973 62.100 -0.128 0.000 1.125 155 T CB 0.654 69.474 68.868 -0.079 0.000 0.908 155 T HN 0.395 nan 8.240 nan 0.000 0.473 156 G N 1.533 110.141 108.800 -0.321 0.000 2.159 156 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.256 156 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.256 156 G C 0.257 174.927 174.900 -0.383 0.000 0.977 156 G CA 0.630 45.501 45.100 -0.383 0.000 0.652 156 G HN 1.211 nan 8.290 nan 0.000 0.531 157 T N -3.838 110.525 114.554 -0.319 0.000 2.950 157 T HA 0.531 4.881 4.350 -0.001 0.000 0.288 157 T C 0.691 175.201 174.700 -0.317 0.000 1.035 157 T CA -0.406 61.520 62.100 -0.290 0.000 1.028 157 T CB 1.550 70.350 68.868 -0.112 0.000 1.109 157 T HN 0.231 nan 8.240 nan 0.000 0.514 158 W N 0.200 121.504 121.300 0.006 0.000 3.077 158 W HA 0.120 4.779 4.660 -0.001 0.000 0.245 158 W C 1.247 177.820 176.519 0.089 0.000 1.316 158 W CA -0.372 57.001 57.345 0.046 0.000 1.537 158 W CB -0.290 29.177 29.460 0.012 0.000 1.131 158 W HN 0.816 nan 8.180 nan 0.000 0.695 159 D N 1.141 121.650 120.400 0.181 0.000 2.230 159 D HA -0.271 4.369 4.640 -0.001 0.000 0.189 159 D C 2.099 178.452 176.300 0.088 0.000 1.006 159 D CA 2.262 56.326 54.000 0.108 0.000 0.853 159 D CB -0.706 40.112 40.800 0.030 0.000 0.959 159 D HN 0.056 nan 8.370 nan 0.000 0.449 160 A N -1.579 121.266 122.820 0.042 0.000 2.215 160 A HA -0.017 4.303 4.320 -0.001 0.000 0.208 160 A C 0.409 177.823 177.584 -0.282 0.000 1.296 160 A CA 0.535 52.495 52.037 -0.129 0.000 0.918 160 A CB -0.669 18.193 19.000 -0.230 0.000 0.806 160 A HN 0.415 nan 8.150 nan 0.000 0.490 161 Y N -1.057 119.286 120.300 0.072 0.000 2.563 161 Y HA 0.134 4.684 4.550 -0.000 0.000 0.273 161 Y C 0.998 176.911 175.900 0.022 0.000 1.034 161 Y CA -0.191 57.939 58.100 0.051 0.000 1.217 161 Y CB 0.361 38.881 38.460 0.101 0.000 1.380 161 Y HN 0.368 nan 8.280 nan 0.000 0.568 162 K N 0.000 120.514 120.400 0.190 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.352 56.287 0.108 0.000 0.838 162 K CB 0.000 32.572 32.500 0.120 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543