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 1u3g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKNALRKQI LQKRMALSTI EKSHLDQKIN QKLVAFLTPK PCIKTIALYE DATA SEQUENCE PIKNEVTFVD FFFEFLKINQ IRAVYPKVIS DTEIIFIDQE TNTFEPNQID DATA SEQUENCE CFLIPLVGFN KDNYRLGFGK GYYDRYLMQL TRQQPKIGIA YSFQKGDFLA DATA SEQUENCE DPWDVQLDLI INDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 D N 2.047 122.478 120.400 0.052 0.000 5.070 2 D HA -0.151 4.487 4.640 -0.003 0.000 0.239 2 D C 0.282 176.592 176.300 0.018 0.000 1.194 2 D CA 1.244 55.267 54.000 0.037 0.000 1.284 2 D CB 0.554 41.367 40.800 0.022 0.000 0.729 2 D HN 0.727 nan 8.370 nan 0.000 0.365 3 K N 2.877 123.283 120.400 0.009 0.000 2.127 3 K HA -0.251 4.067 4.320 -0.003 0.000 0.208 3 K C 1.693 178.247 176.600 -0.078 0.000 1.047 3 K CA 1.961 58.195 56.287 -0.090 0.000 0.927 3 K CB -0.113 32.344 32.500 -0.072 0.000 0.716 3 K HN 0.364 nan 8.250 nan 0.000 0.450 4 N N 0.211 118.897 118.700 -0.022 0.000 2.171 4 N HA -0.089 4.649 4.740 -0.003 0.000 0.184 4 N C 1.620 177.123 175.510 -0.012 0.000 1.021 4 N CA 1.262 54.306 53.050 -0.010 0.000 0.854 4 N CB -0.093 38.400 38.487 0.010 0.000 0.994 4 N HN 0.216 nan 8.380 nan 0.000 0.426 5 A N 0.115 122.930 122.820 -0.008 0.000 1.898 5 A HA -0.065 4.253 4.320 -0.003 0.000 0.216 5 A C 1.964 179.539 177.584 -0.015 0.000 1.181 5 A CA 0.952 52.986 52.037 -0.005 0.000 0.620 5 A CB -0.708 18.293 19.000 0.001 0.000 0.819 5 A HN 0.292 nan 8.150 nan 0.000 0.442 6 L N -0.411 120.794 121.223 -0.031 0.000 2.362 6 L HA -0.021 4.317 4.340 -0.003 0.000 0.219 6 L C 2.313 179.144 176.870 -0.065 0.000 1.134 6 L CA 1.289 56.101 54.840 -0.046 0.000 0.807 6 L CB -0.508 41.514 42.059 -0.062 0.000 0.927 6 L HN 0.313 nan 8.230 nan 0.000 0.447 7 R N -0.557 119.904 120.500 -0.066 0.000 2.052 7 R HA -0.081 4.257 4.340 -0.003 0.000 0.226 7 R C 2.148 178.446 176.300 -0.002 0.000 1.145 7 R CA 1.393 57.462 56.100 -0.051 0.000 0.952 7 R CB -0.249 30.031 30.300 -0.034 0.000 0.847 7 R HN 0.304 nan 8.270 nan 0.000 0.431 8 K N 0.842 121.248 120.400 0.010 0.000 2.059 8 K HA -0.243 4.075 4.320 -0.003 0.000 0.212 8 K C 2.268 178.879 176.600 0.017 0.000 1.050 8 K CA 1.748 58.048 56.287 0.022 0.000 0.927 8 K CB -0.177 32.332 32.500 0.016 0.000 0.714 8 K HN 0.278 nan 8.250 nan 0.000 0.447 9 Q N 0.562 120.366 119.800 0.006 0.000 2.002 9 Q HA -0.161 4.177 4.340 -0.003 0.000 0.204 9 Q C 2.337 178.347 176.000 0.016 0.000 0.988 9 Q CA 1.648 57.453 55.803 0.003 0.000 0.843 9 Q CB -0.271 28.465 28.738 -0.003 0.000 0.908 9 Q HN 0.388 nan 8.270 nan 0.000 0.420 10 I N 0.343 120.932 120.570 0.031 0.000 2.252 10 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 10 I C 2.286 178.474 176.117 0.119 0.000 1.102 10 I CA 0.527 61.881 61.300 0.089 0.000 1.385 10 I CB -0.283 37.760 38.000 0.071 0.000 1.064 10 I HN 0.181 nan 8.210 nan 0.000 0.414 11 L N 0.698 121.969 121.223 0.080 0.000 2.079 11 L HA -0.253 4.085 4.340 -0.003 0.000 0.210 11 L C 2.536 179.462 176.870 0.093 0.000 1.081 11 L CA 1.865 56.766 54.840 0.102 0.000 0.752 11 L CB -1.040 41.079 42.059 0.101 0.000 0.896 11 L HN 0.324 nan 8.230 nan 0.000 0.433 12 Q N -0.629 119.203 119.800 0.054 0.000 2.123 12 Q HA -0.234 4.105 4.340 -0.003 0.000 0.199 12 Q C 2.265 178.260 176.000 -0.008 0.000 0.966 12 Q CA 1.396 57.214 55.803 0.025 0.000 0.845 12 Q CB 0.044 28.786 28.738 0.008 0.000 0.907 12 Q HN 0.489 nan 8.270 nan 0.000 0.439 13 K N 0.349 120.730 120.400 -0.031 0.000 2.148 13 K HA -0.151 4.167 4.320 -0.003 0.000 0.204 13 K C 2.164 178.664 176.600 -0.167 0.000 1.050 13 K CA 0.931 57.125 56.287 -0.155 0.000 0.942 13 K CB -0.018 32.337 32.500 -0.242 0.000 0.724 13 K HN 0.031 nan 8.250 nan 0.000 0.446 14 R N 0.277 120.817 120.500 0.067 0.000 2.119 14 R HA -0.002 4.336 4.340 -0.003 0.000 0.222 14 R C 2.219 178.585 176.300 0.111 0.000 1.088 14 R CA 0.970 57.202 56.100 0.221 0.000 0.984 14 R CB -0.054 30.474 30.300 0.379 0.000 0.884 14 R HN 0.218 nan 8.270 nan 0.000 0.447 15 M N -0.320 119.323 119.600 0.073 0.000 2.394 15 M HA 0.044 4.522 4.480 -0.003 0.000 0.264 15 M C 1.272 177.580 176.300 0.013 0.000 1.073 15 M CA 1.342 56.675 55.300 0.056 0.000 1.111 15 M CB 0.248 32.881 32.600 0.054 0.000 1.401 15 M HN 0.220 nan 8.290 nan 0.000 0.448 16 A N 0.446 123.250 122.820 -0.026 0.000 2.278 16 A HA 0.268 4.586 4.320 -0.003 0.000 0.212 16 A C 0.685 178.224 177.584 -0.074 0.000 1.213 16 A CA -0.265 51.740 52.037 -0.053 0.000 0.840 16 A CB -0.417 18.537 19.000 -0.078 0.000 0.866 16 A HN 0.486 nan 8.150 nan 0.000 0.489 17 L N 1.895 123.078 121.223 -0.067 0.000 2.410 17 L HA 0.158 4.496 4.340 -0.003 0.000 0.273 17 L C 0.869 177.713 176.870 -0.044 0.000 1.152 17 L CA -0.411 54.380 54.840 -0.082 0.000 0.855 17 L CB 1.113 43.116 42.059 -0.092 0.000 1.129 17 L HN 0.455 nan 8.230 nan 0.000 0.463 18 S N 1.643 117.315 115.700 -0.047 0.000 2.548 18 S HA 0.067 4.535 4.470 -0.003 0.000 0.277 18 S C 1.149 175.747 174.600 -0.003 0.000 1.315 18 S CA -0.419 57.768 58.200 -0.022 0.000 1.050 18 S CB 1.438 64.622 63.200 -0.026 0.000 0.918 18 S HN 0.740 nan 8.310 nan 0.000 0.497 19 T N 3.687 118.249 114.554 0.012 0.000 2.649 19 T HA -0.156 4.193 4.350 -0.003 0.000 0.268 19 T C 1.693 176.417 174.700 0.040 0.000 1.036 19 T CA 1.774 63.892 62.100 0.031 0.000 1.157 19 T CB -0.428 68.459 68.868 0.033 0.000 0.861 19 T HN 0.654 nan 8.240 nan 0.000 0.445 20 I N 1.147 121.737 120.570 0.033 0.000 2.226 20 I HA -0.103 4.065 4.170 -0.003 0.000 0.245 20 I C 2.500 178.655 176.117 0.064 0.000 1.100 20 I CA 1.414 62.742 61.300 0.047 0.000 1.374 20 I CB -1.130 36.886 38.000 0.027 0.000 1.057 20 I HN 0.416 nan 8.210 nan 0.000 0.413 21 E N 0.746 120.964 120.200 0.030 0.000 2.028 21 E HA -0.249 4.099 4.350 -0.003 0.000 0.191 21 E C 2.198 178.842 176.600 0.074 0.000 0.988 21 E CA 1.114 57.535 56.400 0.035 0.000 0.799 21 E CB -0.073 29.614 29.700 -0.020 0.000 0.755 21 E HN 0.359 nan 8.360 nan 0.000 0.447 22 K N 0.804 121.217 120.400 0.023 0.000 2.034 22 K HA -0.235 4.083 4.320 -0.003 0.000 0.214 22 K C 2.353 179.027 176.600 0.123 0.000 1.051 22 K CA 1.827 58.133 56.287 0.031 0.000 0.931 22 K CB -0.284 32.242 32.500 0.043 0.000 0.715 22 K HN -0.039 nan 8.250 nan 0.000 0.446 23 S N 0.010 115.778 115.700 0.113 0.000 2.370 23 S HA -0.239 4.229 4.470 -0.003 0.000 0.226 23 S C 2.085 176.769 174.600 0.141 0.000 1.033 23 S CA 1.520 59.792 58.200 0.120 0.000 1.011 23 S CB -0.541 62.722 63.200 0.106 0.000 0.852 23 S HN 0.554 nan 8.310 nan 0.000 0.457 24 H N 0.575 119.684 119.070 0.065 0.000 2.428 24 H HA 0.082 4.636 4.556 -0.003 0.000 0.296 24 H C 1.913 177.290 175.328 0.082 0.000 1.062 24 H CA 1.515 57.603 56.048 0.066 0.000 1.350 24 H CB -0.164 29.627 29.762 0.048 0.000 1.403 24 H HN 0.427 nan 8.280 nan 0.000 0.533 25 L N 0.029 121.383 121.223 0.219 0.000 2.209 25 L HA -0.058 4.280 4.340 -0.003 0.000 0.207 25 L C 2.141 179.104 176.870 0.155 0.000 1.094 25 L CA 0.685 55.653 54.840 0.213 0.000 0.790 25 L CB -0.105 42.131 42.059 0.295 0.000 0.932 25 L HN 0.059 nan 8.230 nan 0.000 0.447 26 D N -0.398 120.096 120.400 0.156 0.000 2.149 26 D HA -0.175 4.463 4.640 -0.003 0.000 0.201 26 D C 2.142 178.438 176.300 -0.008 0.000 0.972 26 D CA 0.829 54.858 54.000 0.048 0.000 0.835 26 D CB 0.044 40.878 40.800 0.056 0.000 0.966 26 D HN 0.141 nan 8.370 nan 0.000 0.476 27 Q N 1.199 121.015 119.800 0.027 0.000 2.002 27 Q HA -0.121 4.217 4.340 -0.003 0.000 0.204 27 Q C 1.903 177.928 176.000 0.041 0.000 0.988 27 Q CA 1.590 57.433 55.803 0.067 0.000 0.843 27 Q CB 0.022 28.788 28.738 0.046 0.000 0.908 27 Q HN 0.143 nan 8.270 nan 0.000 0.420 28 K N -0.214 120.152 120.400 -0.056 0.000 2.020 28 K HA -0.186 4.132 4.320 -0.003 0.000 0.212 28 K C 2.146 178.729 176.600 -0.028 0.000 1.050 28 K CA 1.799 58.051 56.287 -0.058 0.000 0.929 28 K CB -0.431 32.016 32.500 -0.089 0.000 0.714 28 K HN 0.258 nan 8.250 nan 0.000 0.443 29 I N 1.413 121.953 120.570 -0.051 0.000 2.163 29 I HA -0.299 3.869 4.170 -0.003 0.000 0.243 29 I C 1.714 177.755 176.117 -0.127 0.000 1.085 29 I CA 1.290 62.527 61.300 -0.106 0.000 1.347 29 I CB -0.386 37.511 38.000 -0.171 0.000 1.044 29 I HN 0.193 nan 8.210 nan 0.000 0.408 30 N N 0.401 119.027 118.700 -0.125 0.000 2.289 30 N HA -0.185 4.554 4.740 -0.003 0.000 0.184 30 N C 1.789 177.332 175.510 0.054 0.000 1.016 30 N CA 1.007 53.958 53.050 -0.167 0.000 0.872 30 N CB -0.085 38.226 38.487 -0.293 0.000 0.973 30 N HN 0.427 nan 8.380 nan 0.000 0.433 31 Q N 0.143 120.040 119.800 0.162 0.000 2.123 31 Q HA 0.019 4.357 4.340 -0.003 0.000 0.199 31 Q C 1.532 177.556 176.000 0.041 0.000 0.966 31 Q CA 0.842 56.739 55.803 0.156 0.000 0.845 31 Q CB 0.031 28.823 28.738 0.089 0.000 0.907 31 Q HN 0.338 nan 8.270 nan 0.000 0.439 32 K N 0.397 120.801 120.400 0.006 0.000 2.209 32 K HA -0.131 4.187 4.320 -0.003 0.000 0.204 32 K C 1.959 178.579 176.600 0.035 0.000 1.048 32 K CA 0.612 56.900 56.287 0.002 0.000 0.940 32 K CB -0.023 32.458 32.500 -0.032 0.000 0.729 32 K HN 0.073 nan 8.250 nan 0.000 0.451 33 L N 0.638 121.860 121.223 -0.002 0.000 2.109 33 L HA -0.127 4.212 4.340 -0.003 0.000 0.207 33 L C 1.996 178.928 176.870 0.103 0.000 1.086 33 L CA 1.327 56.188 54.840 0.034 0.000 0.760 33 L CB -0.165 41.783 42.059 -0.185 0.000 0.910 33 L HN -0.130 nan 8.230 nan 0.000 0.437 34 V N -0.518 119.395 119.914 -0.003 0.000 2.453 34 V HA -0.175 3.944 4.120 -0.003 0.000 0.247 34 V C 2.563 178.472 176.094 -0.309 0.000 1.048 34 V CA 1.393 63.508 62.300 -0.308 0.000 1.049 34 V CB -1.033 30.612 31.823 -0.296 0.000 0.672 34 V HN 0.522 nan 8.190 nan 0.000 0.457 35 A N -0.898 121.860 122.820 -0.103 0.000 2.119 35 A HA -0.077 4.241 4.320 -0.003 0.000 0.216 35 A C 1.965 179.561 177.584 0.020 0.000 1.152 35 A CA 1.015 53.021 52.037 -0.053 0.000 0.708 35 A CB -0.507 18.484 19.000 -0.016 0.000 0.805 35 A HN 0.552 nan 8.150 nan 0.000 0.460 36 F N 0.306 120.226 119.950 -0.051 0.000 2.234 36 F HA 0.078 4.604 4.527 -0.001 0.000 0.296 36 F C 1.608 177.425 175.800 0.028 0.000 1.089 36 F CA 1.104 59.095 58.000 -0.014 0.000 1.343 36 F CB -0.179 38.809 39.000 -0.019 0.000 1.040 36 F HN 0.123 nan 8.300 nan 0.000 0.498 37 L N -0.559 120.482 121.223 -0.302 0.000 2.071 37 L HA -0.114 4.225 4.340 -0.003 0.000 0.201 37 L C 2.334 179.163 176.870 -0.068 0.000 1.076 37 L CA 1.442 56.126 54.840 -0.259 0.000 0.755 37 L CB -1.428 40.741 42.059 0.184 0.000 0.915 37 L HN 0.009 nan 8.230 nan 0.000 0.445 38 T N 0.701 115.326 114.554 0.117 0.000 2.668 38 T HA -0.174 4.174 4.350 -0.003 0.000 0.265 38 T C -0.722 173.995 174.700 0.029 0.000 1.041 38 T CA 2.024 64.228 62.100 0.173 0.000 1.160 38 T CB -1.601 67.337 68.868 0.117 0.000 0.857 38 T HN 0.339 nan 8.240 nan 0.000 0.455 39 P HA 0.008 nan 4.420 nan 0.000 0.244 39 P C -0.124 177.131 177.300 -0.075 0.000 1.211 39 P CA 0.994 64.062 63.100 -0.053 0.000 0.760 39 P CB -0.379 31.285 31.700 -0.059 0.000 0.961 40 K N -0.607 119.736 120.400 -0.095 0.000 3.333 40 K HA 0.251 4.569 4.320 -0.003 0.000 0.173 40 K C -2.862 173.690 176.600 -0.080 0.000 1.138 40 K CA -1.296 54.933 56.287 -0.096 0.000 0.771 40 K CB 0.320 32.732 32.500 -0.146 0.000 0.982 40 K HN -0.127 nan 8.250 nan 0.000 0.572 41 P HA 0.085 nan 4.420 nan 0.000 0.235 41 P C -0.040 177.226 177.300 -0.057 0.000 1.720 41 P CA -0.140 62.927 63.100 -0.054 0.000 1.003 41 P CB -0.299 31.372 31.700 -0.048 0.000 1.968 42 C N 0.020 119.287 119.300 -0.056 0.000 3.364 42 C HA 0.242 4.701 4.460 -0.003 0.000 0.340 42 C C 1.109 176.074 174.990 -0.043 0.000 1.336 42 C CA -0.319 58.673 59.018 -0.043 0.000 1.778 42 C CB -0.010 27.710 27.740 -0.032 0.000 2.398 42 C HN 0.281 nan 8.230 nan 0.000 0.667 43 I N 3.029 123.568 120.570 -0.052 0.000 2.421 43 I HA 0.075 4.243 4.170 -0.003 0.000 0.291 43 I C 1.067 177.140 176.117 -0.075 0.000 1.089 43 I CA 0.743 62.011 61.300 -0.053 0.000 1.354 43 I CB 0.240 38.213 38.000 -0.044 0.000 1.413 43 I HN 0.366 nan 8.210 nan 0.000 0.513 44 K N 3.863 124.223 120.400 -0.066 0.000 2.335 44 K HA 0.135 4.453 4.320 -0.003 0.000 0.195 44 K C 0.071 176.620 176.600 -0.085 0.000 1.058 44 K CA 0.680 56.926 56.287 -0.068 0.000 0.988 44 K CB 0.605 33.084 32.500 -0.035 0.000 0.880 44 K HN 0.584 nan 8.250 nan 0.000 0.513 45 T N 0.893 115.387 114.554 -0.100 0.000 2.890 45 T HA 0.393 4.741 4.350 -0.003 0.000 0.295 45 T C -1.339 173.219 174.700 -0.237 0.000 0.993 45 T CA -0.551 61.448 62.100 -0.169 0.000 0.979 45 T CB 1.418 70.213 68.868 -0.121 0.000 0.967 45 T HN 0.148 nan 8.240 nan 0.000 0.441 46 I N 2.566 122.965 120.570 -0.284 0.000 2.530 46 I HA 0.786 4.955 4.170 -0.003 0.000 0.297 46 I C -0.440 175.428 176.117 -0.414 0.000 1.011 46 I CA -1.029 60.087 61.300 -0.306 0.000 1.107 46 I CB 1.286 39.176 38.000 -0.183 0.000 1.285 46 I HN 0.699 nan 8.210 nan 0.000 0.436 47 A N 7.467 129.995 122.820 -0.487 0.000 2.276 47 A HA 0.656 4.974 4.320 -0.003 0.000 0.300 47 A C -0.927 176.565 177.584 -0.153 0.000 1.235 47 A CA -0.311 51.481 52.037 -0.408 0.000 0.867 47 A CB 0.502 19.050 19.000 -0.754 0.000 1.137 47 A HN 0.590 nan 8.150 nan 0.000 0.527 48 L N 0.968 122.063 121.223 -0.214 0.000 2.535 48 L HA 0.795 5.133 4.340 -0.003 0.000 0.259 48 L C -0.225 176.788 176.870 0.239 0.000 1.263 48 L CA -0.437 54.279 54.840 -0.207 0.000 1.282 48 L CB 0.429 42.063 42.059 -0.708 0.000 1.901 48 L HN 0.795 nan 8.230 nan 0.000 0.572 49 Y N -2.849 117.655 120.300 0.339 0.000 2.677 49 Y HA 0.584 5.132 4.550 -0.003 0.000 0.334 49 Y C -1.370 174.880 175.900 0.583 0.000 1.196 49 Y CA -1.237 57.151 58.100 0.480 0.000 1.059 49 Y CB 0.807 39.508 38.460 0.402 0.000 1.315 49 Y HN 0.487 nan 8.280 nan 0.000 0.455 50 E N 4.299 124.895 120.200 0.660 0.000 2.070 50 E HA 0.291 4.639 4.350 -0.003 0.000 0.261 50 E C -2.545 174.340 176.600 0.476 0.000 0.926 50 E CA -2.272 54.387 56.400 0.432 0.000 0.760 50 E CB 0.847 30.681 29.700 0.224 0.000 1.133 50 E HN 0.385 nan 8.360 nan 0.000 0.420 51 P HA -0.158 nan 4.420 nan 0.000 0.261 51 P C -0.433 177.038 177.300 0.284 0.000 1.158 51 P CA 0.432 63.792 63.100 0.434 0.000 0.758 51 P CB 0.901 32.755 31.700 0.257 0.000 0.763 52 I N 3.213 123.943 120.570 0.265 0.000 4.640 52 I HA 0.184 4.352 4.170 -0.003 0.000 0.246 52 I C 0.496 176.724 176.117 0.186 0.000 0.683 52 I CA -0.004 61.415 61.300 0.199 0.000 2.740 52 I CB -0.070 38.042 38.000 0.187 0.000 1.472 52 I HN -0.008 nan 8.210 nan 0.000 0.518 53 K N 2.965 123.496 120.400 0.220 0.000 2.597 53 K HA -0.056 4.262 4.320 -0.003 0.000 0.228 53 K C -0.222 176.498 176.600 0.199 0.000 1.138 53 K CA 0.506 56.916 56.287 0.204 0.000 1.185 53 K CB -1.803 30.864 32.500 0.278 0.000 1.195 53 K HN 0.477 nan 8.250 nan 0.000 0.237 54 N N 0.946 119.754 118.700 0.181 0.000 2.747 54 N HA -0.182 4.556 4.740 -0.003 0.000 0.249 54 N C -0.685 174.985 175.510 0.266 0.000 1.107 54 N CA 0.852 54.023 53.050 0.201 0.000 0.707 54 N CB -0.706 37.889 38.487 0.181 0.000 1.054 54 N HN 0.544 nan 8.380 nan 0.000 0.555 55 E N -0.914 119.413 120.200 0.212 0.000 2.410 55 E HA 0.214 4.562 4.350 -0.003 0.000 0.255 55 E C 0.292 176.925 176.600 0.056 0.000 1.194 55 E CA -0.498 55.979 56.400 0.129 0.000 0.955 55 E CB 0.720 30.488 29.700 0.114 0.000 0.988 55 E HN -0.002 nan 8.360 nan 0.000 0.461 56 V N 1.829 121.583 119.914 -0.267 0.000 2.694 56 V HA -0.042 4.077 4.120 -0.003 0.000 0.306 56 V C 0.325 176.234 176.094 -0.309 0.000 1.054 56 V CA 0.628 62.658 62.300 -0.450 0.000 1.161 56 V CB 0.733 32.148 31.823 -0.679 0.000 0.916 56 V HN 0.632 nan 8.190 nan 0.000 0.490 57 T N 5.543 119.947 114.554 -0.250 0.000 2.929 57 T HA 0.554 4.902 4.350 -0.003 0.000 0.284 57 T C -0.465 173.992 174.700 -0.405 0.000 1.014 57 T CA -0.097 61.861 62.100 -0.237 0.000 1.051 57 T CB 0.763 69.624 68.868 -0.013 0.000 1.028 57 T HN 0.316 nan 8.240 nan 0.000 0.485 58 F N 1.638 121.531 119.950 -0.096 0.000 2.391 58 F HA 0.419 4.945 4.527 -0.001 0.000 0.359 58 F C 0.497 176.331 175.800 0.056 0.000 1.122 58 F CA -0.869 57.025 58.000 -0.177 0.000 1.120 58 F CB 0.843 39.705 39.000 -0.229 0.000 1.142 58 F HN 0.172 nan 8.300 nan 0.000 0.483 59 V N 4.199 124.130 119.914 0.029 0.000 2.953 59 V HA -0.056 4.062 4.120 -0.003 0.000 0.304 59 V C 1.197 177.358 176.094 0.113 0.000 1.073 59 V CA -0.304 61.985 62.300 -0.018 0.000 1.064 59 V CB 1.138 32.763 31.823 -0.331 0.000 1.047 59 V HN 0.881 nan 8.190 nan 0.000 0.478 60 D N 3.270 123.780 120.400 0.183 0.000 2.154 60 D HA -0.330 4.308 4.640 -0.003 0.000 0.190 60 D C 1.752 178.209 176.300 0.262 0.000 1.003 60 D CA 2.499 56.657 54.000 0.262 0.000 0.849 60 D CB -0.325 40.594 40.800 0.198 0.000 0.942 60 D HN 0.638 nan 8.370 nan 0.000 0.446 61 F N 0.145 120.232 119.950 0.228 0.000 2.365 61 F HA 0.044 4.568 4.527 -0.004 0.000 0.300 61 F C 2.147 178.072 175.800 0.208 0.000 1.090 61 F CA 0.198 58.308 58.000 0.183 0.000 1.408 61 F CB -1.047 38.032 39.000 0.133 0.000 1.060 61 F HN -0.023 nan 8.300 nan 0.000 0.534 62 F N 0.661 120.433 119.950 -0.297 0.000 2.163 62 F HA 0.012 4.538 4.527 -0.001 0.000 0.297 62 F C 1.689 177.439 175.800 -0.083 0.000 1.094 62 F CA 0.968 58.846 58.000 -0.202 0.000 1.290 62 F CB -0.944 37.773 39.000 -0.473 0.000 1.017 62 F HN -0.041 nan 8.300 nan 0.000 0.483 63 F N 0.733 120.581 119.950 -0.170 0.000 2.451 63 F HA -0.091 4.435 4.527 -0.003 0.000 0.299 63 F C 2.203 177.910 175.800 -0.155 0.000 1.101 63 F CA 0.814 58.666 58.000 -0.247 0.000 1.436 63 F CB -0.283 38.673 39.000 -0.073 0.000 1.074 63 F HN -0.017 nan 8.300 nan 0.000 0.553 64 E N -0.517 119.763 120.200 0.133 0.000 2.170 64 E HA -0.128 4.220 4.350 -0.003 0.000 0.191 64 E C 1.946 178.592 176.600 0.076 0.000 0.981 64 E CA 0.503 56.972 56.400 0.115 0.000 0.830 64 E CB -0.673 29.134 29.700 0.178 0.000 0.775 64 E HN 0.419 nan 8.360 nan 0.000 0.470 65 F N 1.431 121.350 119.950 -0.051 0.000 2.269 65 F HA -0.086 4.440 4.527 -0.002 0.000 0.301 65 F C 1.830 177.532 175.800 -0.163 0.000 1.082 65 F CA 0.954 58.913 58.000 -0.068 0.000 1.360 65 F CB -0.024 38.970 39.000 -0.010 0.000 1.041 65 F HN -0.091 nan 8.300 nan 0.000 0.512 66 L N -0.381 120.628 121.223 -0.357 0.000 2.209 66 L HA -0.075 4.263 4.340 -0.003 0.000 0.207 66 L C 2.578 179.278 176.870 -0.283 0.000 1.094 66 L CA 0.601 55.186 54.840 -0.425 0.000 0.790 66 L CB -0.666 41.130 42.059 -0.438 0.000 0.932 66 L HN -0.061 nan 8.230 nan 0.000 0.447 67 K N 1.399 121.693 120.400 -0.176 0.000 2.025 67 K HA -0.118 4.201 4.320 -0.003 0.000 0.207 67 K C 1.957 178.484 176.600 -0.121 0.000 1.049 67 K CA 1.584 57.807 56.287 -0.107 0.000 0.933 67 K CB -0.150 32.326 32.500 -0.040 0.000 0.714 67 K HN 0.420 nan 8.250 nan 0.000 0.438 68 I N -2.007 118.482 120.570 -0.134 0.000 3.444 68 I HA -0.047 4.121 4.170 -0.003 0.000 0.287 68 I C 0.003 176.009 176.117 -0.185 0.000 1.302 68 I CA 0.944 62.170 61.300 -0.124 0.000 1.368 68 I CB -0.217 37.736 38.000 -0.078 0.000 1.048 68 I HN -0.068 nan 8.210 nan 0.000 0.487 69 N N 0.759 119.293 118.700 -0.276 0.000 2.200 69 N HA 0.117 4.855 4.740 -0.003 0.000 0.224 69 N C -0.266 175.114 175.510 -0.217 0.000 1.179 69 N CA -0.146 52.726 53.050 -0.297 0.000 0.877 69 N CB 0.499 38.677 38.487 -0.516 0.000 1.072 69 N HN 0.141 nan 8.380 nan 0.000 0.519 70 Q N -0.116 119.582 119.800 -0.170 0.000 2.461 70 Q HA -0.171 4.168 4.340 -0.003 0.000 0.273 70 Q C -0.886 175.036 176.000 -0.129 0.000 1.163 70 Q CA 0.703 56.432 55.803 -0.122 0.000 0.929 70 Q CB -1.589 27.097 28.738 -0.088 0.000 1.334 70 Q HN 0.511 nan 8.270 nan 0.000 0.499 71 I N 0.649 121.112 120.570 -0.178 0.000 2.371 71 I HA 0.194 4.362 4.170 -0.003 0.000 0.290 71 I C 0.836 176.856 176.117 -0.162 0.000 1.028 71 I CA -0.639 60.555 61.300 -0.176 0.000 1.345 71 I CB 0.871 38.735 38.000 -0.225 0.000 1.407 71 I HN 0.002 nan 8.210 nan 0.000 0.501 72 R N 4.673 125.083 120.500 -0.150 0.000 2.308 72 R HA 0.559 4.897 4.340 -0.003 0.000 0.305 72 R C -0.626 175.524 176.300 -0.251 0.000 1.053 72 R CA -0.404 55.593 56.100 -0.170 0.000 0.957 72 R CB 1.570 31.771 30.300 -0.164 0.000 1.022 72 R HN 0.730 nan 8.270 nan 0.000 0.461 73 A N 4.299 126.983 122.820 -0.227 0.000 2.256 73 A HA 0.421 4.740 4.320 -0.003 0.000 0.317 73 A C -0.168 177.183 177.584 -0.389 0.000 1.318 73 A CA -0.729 51.114 52.037 -0.323 0.000 0.894 73 A CB 0.677 19.548 19.000 -0.215 0.000 1.165 73 A HN 0.487 nan 8.150 nan 0.000 0.525 74 V N 0.640 120.259 119.914 -0.491 0.000 2.547 74 V HA 0.827 4.946 4.120 -0.003 0.000 0.299 74 V C -0.999 174.935 176.094 -0.268 0.000 1.040 74 V CA -0.871 61.242 62.300 -0.311 0.000 0.913 74 V CB 0.707 32.320 31.823 -0.350 0.000 0.992 74 V HN 0.631 nan 8.190 nan 0.000 0.449 75 Y N 3.728 124.081 120.300 0.088 0.000 2.509 75 Y HA 0.707 5.255 4.550 -0.003 0.000 0.341 75 Y C -2.359 173.447 175.900 -0.156 0.000 1.038 75 Y CA -2.967 55.180 58.100 0.078 0.000 1.089 75 Y CB 2.067 40.554 38.460 0.045 0.000 1.241 75 Y HN 0.498 nan 8.280 nan 0.000 0.468 76 P HA 0.219 nan 4.420 nan 0.000 0.280 76 P C -1.125 175.973 177.300 -0.338 0.000 1.244 76 P CA -0.507 62.156 63.100 -0.729 0.000 0.784 76 P CB 1.378 32.670 31.700 -0.680 0.000 0.913 77 K N 2.189 122.358 120.400 -0.385 0.000 2.507 77 K HA 0.330 4.649 4.320 -0.003 0.000 0.252 77 K C -1.020 175.408 176.600 -0.286 0.000 0.943 77 K CA -0.803 55.345 56.287 -0.231 0.000 0.808 77 K CB 1.536 33.954 32.500 -0.136 0.000 1.142 77 K HN 0.116 nan 8.250 nan 0.000 0.426 78 V N 6.106 125.847 119.914 -0.289 0.000 2.446 78 V HA 0.068 4.186 4.120 -0.003 0.000 0.276 78 V C 1.758 177.707 176.094 -0.241 0.000 1.030 78 V CA 0.084 62.148 62.300 -0.393 0.000 1.033 78 V CB 0.134 31.706 31.823 -0.419 0.000 0.993 78 V HN 0.791 nan 8.190 nan 0.000 0.477 79 I N 3.388 123.830 120.570 -0.213 0.000 2.110 79 I HA -0.180 3.988 4.170 -0.003 0.000 0.236 79 I C 2.131 178.204 176.117 -0.073 0.000 1.068 79 I CA 2.154 63.390 61.300 -0.106 0.000 1.333 79 I CB 0.058 38.022 38.000 -0.060 0.000 1.054 79 I HN 0.874 nan 8.210 nan 0.000 0.402 80 S N -0.652 115.012 115.700 -0.060 0.000 3.393 80 S HA 0.064 4.532 4.470 -0.003 0.000 0.209 80 S C 0.616 175.232 174.600 0.026 0.000 0.897 80 S CA 0.442 58.636 58.200 -0.009 0.000 0.825 80 S CB 0.690 63.899 63.200 0.016 0.000 0.898 80 S HN 0.474 nan 8.310 nan 0.000 0.615 81 D N -0.829 119.631 120.400 0.099 0.000 3.360 81 D HA 0.089 4.727 4.640 -0.003 0.000 0.383 81 D C 0.575 177.107 176.300 0.387 0.000 1.046 81 D CA 0.567 54.730 54.000 0.272 0.000 0.932 81 D CB -0.892 40.001 40.800 0.155 0.000 1.778 81 D HN 0.390 nan 8.370 nan 0.000 0.293 82 T N 0.225 114.942 114.554 0.271 0.000 3.082 82 T HA 0.209 4.557 4.350 -0.003 0.000 0.235 82 T C 0.613 175.499 174.700 0.308 0.000 0.991 82 T CA 0.977 63.216 62.100 0.232 0.000 1.220 82 T CB 0.670 69.601 68.868 0.106 0.000 0.909 82 T HN 0.462 nan 8.240 nan 0.000 0.424 83 E N 1.144 121.414 120.200 0.116 0.000 2.416 83 E HA 0.653 5.001 4.350 -0.003 0.000 0.273 83 E C -1.129 175.347 176.600 -0.206 0.000 0.935 83 E CA -1.200 55.233 56.400 0.056 0.000 0.784 83 E CB 1.919 31.684 29.700 0.109 0.000 1.301 83 E HN 0.456 nan 8.360 nan 0.000 0.454 84 I N -0.931 119.521 120.570 -0.197 0.000 2.797 84 I HA 0.715 4.884 4.170 -0.003 0.000 0.307 84 I C -0.332 175.669 176.117 -0.193 0.000 1.033 84 I CA -1.380 59.705 61.300 -0.358 0.000 1.071 84 I CB 1.512 39.164 38.000 -0.580 0.000 1.255 84 I HN 0.724 nan 8.210 nan 0.000 0.445 85 I N -0.227 120.193 120.570 -0.249 0.000 3.042 85 I HA 0.633 4.801 4.170 -0.003 0.000 0.310 85 I C -1.716 174.262 176.117 -0.232 0.000 1.117 85 I CA -0.754 60.524 61.300 -0.037 0.000 1.003 85 I CB 2.380 40.423 38.000 0.073 0.000 1.228 85 I HN 0.440 nan 8.210 nan 0.000 0.443 86 F N 3.985 123.947 119.950 0.020 0.000 2.458 86 F HA 0.727 5.252 4.527 -0.004 0.000 0.336 86 F C 0.098 175.962 175.800 0.108 0.000 1.114 86 F CA -0.652 57.363 58.000 0.025 0.000 0.987 86 F CB 1.840 40.837 39.000 -0.004 0.000 1.130 86 F HN 0.461 nan 8.300 nan 0.000 0.458 87 I N -0.419 120.286 120.570 0.224 0.000 3.145 87 I HA 0.687 4.855 4.170 -0.003 0.000 0.313 87 I C -1.090 175.127 176.117 0.166 0.000 1.122 87 I CA -0.977 60.461 61.300 0.230 0.000 0.987 87 I CB 2.340 40.437 38.000 0.162 0.000 1.236 87 I HN 0.502 nan 8.210 nan 0.000 0.453 88 D N 1.808 122.307 120.400 0.164 0.000 2.595 88 D HA 0.157 4.796 4.640 -0.003 0.000 0.268 88 D C 0.524 176.898 176.300 0.124 0.000 1.181 88 D CA -0.231 53.833 54.000 0.107 0.000 1.085 88 D CB 0.548 41.364 40.800 0.026 0.000 1.186 88 D HN 0.777 nan 8.370 nan 0.000 0.621 89 Q N -0.433 119.424 119.800 0.095 0.000 2.124 89 Q HA -0.158 4.181 4.340 -0.003 0.000 0.202 89 Q C 1.509 177.533 176.000 0.040 0.000 0.977 89 Q CA 1.718 57.546 55.803 0.042 0.000 0.850 89 Q CB -0.370 28.383 28.738 0.023 0.000 0.901 89 Q HN 0.450 nan 8.270 nan 0.000 0.429 90 E N 0.788 121.030 120.200 0.070 0.000 2.502 90 E HA -0.020 4.328 4.350 -0.003 0.000 0.194 90 E C -0.190 176.451 176.600 0.068 0.000 1.062 90 E CA 0.958 57.394 56.400 0.060 0.000 0.867 90 E CB -0.245 29.495 29.700 0.068 0.000 0.888 90 E HN 0.534 nan 8.360 nan 0.000 0.510 91 T N -2.600 112.006 114.554 0.087 0.000 4.886 91 T HA -0.217 4.131 4.350 -0.003 0.000 0.295 91 T C -0.197 174.575 174.700 0.119 0.000 1.495 91 T CA 0.645 62.798 62.100 0.088 0.000 2.670 91 T CB -2.670 66.226 68.868 0.047 0.000 1.686 91 T HN 0.201 nan 8.240 nan 0.000 0.981 92 N N 1.638 120.445 118.700 0.179 0.000 2.499 92 N HA 0.446 5.184 4.740 -0.003 0.000 0.281 92 N C 0.121 175.810 175.510 0.300 0.000 1.098 92 N CA 0.270 53.423 53.050 0.172 0.000 0.979 92 N CB 1.753 40.318 38.487 0.130 0.000 1.121 92 N HN 0.585 nan 8.380 nan 0.000 0.466 93 T N 2.013 116.685 114.554 0.196 0.000 2.744 93 T HA 0.423 4.771 4.350 -0.003 0.000 0.291 93 T C -0.696 174.161 174.700 0.261 0.000 0.957 93 T CA -0.483 61.786 62.100 0.282 0.000 1.002 93 T CB -0.278 68.695 68.868 0.175 0.000 0.919 93 T HN 0.137 nan 8.240 nan 0.000 0.468 94 F N 3.955 123.977 119.950 0.119 0.000 2.410 94 F HA 0.419 4.944 4.527 -0.002 0.000 0.349 94 F C 1.107 176.994 175.800 0.144 0.000 1.117 94 F CA -1.227 56.833 58.000 0.099 0.000 1.104 94 F CB 0.901 39.938 39.000 0.062 0.000 1.122 94 F HN 0.507 nan 8.300 nan 0.000 0.483 95 E N 4.340 124.676 120.200 0.227 0.000 2.425 95 E HA 0.022 4.371 4.350 -0.003 0.000 0.258 95 E C -1.559 175.184 176.600 0.239 0.000 1.151 95 E CA -1.294 55.225 56.400 0.199 0.000 0.958 95 E CB 0.084 29.844 29.700 0.100 0.000 0.968 95 E HN 0.292 nan 8.360 nan 0.000 0.451 96 P HA -0.153 nan 4.420 nan 0.000 0.216 96 P C 0.538 177.954 177.300 0.194 0.000 1.157 96 P CA 1.611 64.830 63.100 0.199 0.000 0.880 96 P CB 0.150 31.799 31.700 -0.086 0.000 0.791 97 N N -1.304 117.464 118.700 0.113 0.000 2.461 97 N HA -0.021 4.717 4.740 -0.003 0.000 0.188 97 N C 1.244 176.813 175.510 0.098 0.000 1.134 97 N CA 0.011 53.120 53.050 0.099 0.000 0.878 97 N CB -0.074 38.446 38.487 0.055 0.000 0.972 97 N HN 0.338 nan 8.380 nan 0.000 0.456 98 Q N 0.259 120.133 119.800 0.123 0.000 2.403 98 Q HA 0.178 4.516 4.340 -0.003 0.000 0.203 98 Q C -0.079 175.996 176.000 0.125 0.000 0.932 98 Q CA 0.419 56.306 55.803 0.139 0.000 0.945 98 Q CB 0.687 29.542 28.738 0.195 0.000 1.045 98 Q HN 0.380 nan 8.270 nan 0.000 0.511 99 I N 1.223 121.826 120.570 0.055 0.000 2.339 99 I HA 0.106 4.274 4.170 -0.003 0.000 0.290 99 I C 0.198 176.272 176.117 -0.070 0.000 0.994 99 I CA -0.450 60.765 61.300 -0.141 0.000 1.191 99 I CB 1.501 39.209 38.000 -0.487 0.000 1.343 99 I HN -0.058 nan 8.210 nan 0.000 0.458 100 D N 3.875 124.217 120.400 -0.097 0.000 2.323 100 D HA 0.037 4.675 4.640 -0.003 0.000 0.209 100 D C 0.167 176.477 176.300 0.015 0.000 0.973 100 D CA 0.760 54.750 54.000 -0.015 0.000 0.874 100 D CB 0.600 41.386 40.800 -0.024 0.000 0.930 100 D HN 0.420 nan 8.370 nan 0.000 0.521 101 C N 0.221 119.468 119.300 -0.089 0.000 3.181 101 C HA 0.506 4.964 4.460 -0.003 0.000 0.362 101 C C -1.978 172.933 174.990 -0.131 0.000 1.125 101 C CA -0.922 58.116 59.018 0.033 0.000 1.265 101 C CB 0.157 27.937 27.740 0.068 0.000 1.632 101 C HN -0.024 nan 8.230 nan 0.000 0.525 102 F N 5.459 125.430 119.950 0.035 0.000 2.403 102 F HA 0.566 5.091 4.527 -0.004 0.000 0.355 102 F C 0.126 175.979 175.800 0.088 0.000 1.119 102 F CA -0.601 57.430 58.000 0.053 0.000 1.007 102 F CB 1.314 40.364 39.000 0.082 0.000 1.194 102 F HN 0.331 nan 8.300 nan 0.000 0.443 103 L N 5.685 127.051 121.223 0.238 0.000 2.259 103 L HA 0.474 4.812 4.340 -0.003 0.000 0.288 103 L C -0.344 176.749 176.870 0.372 0.000 1.051 103 L CA -0.277 54.710 54.840 0.245 0.000 0.824 103 L CB 0.486 42.679 42.059 0.224 0.000 1.206 103 L HN 0.511 nan 8.230 nan 0.000 0.429 104 I N 5.804 126.492 120.570 0.196 0.000 2.392 104 I HA 0.385 4.553 4.170 -0.003 0.000 0.295 104 I C -2.053 173.932 176.117 -0.221 0.000 0.985 104 I CA -1.983 59.304 61.300 -0.022 0.000 1.221 104 I CB 1.934 39.784 38.000 -0.250 0.000 1.366 104 I HN 0.352 nan 8.210 nan 0.000 0.467 105 P HA 0.443 nan 4.420 nan 0.000 0.286 105 P C -1.423 175.538 177.300 -0.565 0.000 1.261 105 P CA -0.375 62.184 63.100 -0.901 0.000 0.821 105 P CB 1.642 32.349 31.700 -1.654 0.000 1.013 106 L N 0.672 121.632 121.223 -0.438 0.000 2.568 106 L HA 0.486 4.824 4.340 -0.003 0.000 0.257 106 L C 0.609 177.304 176.870 -0.290 0.000 1.024 106 L CA -0.834 53.796 54.840 -0.350 0.000 0.854 106 L CB 0.181 42.107 42.059 -0.222 0.000 1.460 106 L HN 0.036 nan 8.230 nan 0.000 0.409 107 V N -0.453 119.285 119.914 -0.294 0.000 2.500 107 V HA 0.641 4.759 4.120 -0.003 0.000 0.243 107 V C 1.062 177.099 176.094 -0.094 0.000 1.039 107 V CA 1.365 63.533 62.300 -0.220 0.000 1.053 107 V CB -0.018 31.635 31.823 -0.284 0.000 0.695 107 V HN 1.122 nan 8.190 nan 0.000 0.463 108 G N -0.419 108.338 108.800 -0.071 0.000 2.663 108 G HA2 0.633 4.591 3.960 -0.003 0.000 0.299 108 G HA3 0.633 4.591 3.960 -0.003 0.000 0.299 108 G C -1.838 173.192 174.900 0.215 0.000 1.372 108 G CA -0.376 44.718 45.100 -0.011 0.000 0.781 108 G HN 0.279 nan 8.290 nan 0.000 0.491 109 F N -0.956 119.079 119.950 0.142 0.000 2.672 109 F HA 0.565 5.095 4.527 0.005 0.000 0.311 109 F C -0.611 175.355 175.800 0.275 0.000 1.113 109 F CA -1.504 56.655 58.000 0.265 0.000 0.996 109 F CB 0.591 39.641 39.000 0.083 0.000 1.286 109 F HN 0.766 nan 8.300 nan 0.000 0.441 110 N N 1.693 120.579 118.700 0.309 0.000 2.538 110 N HA 0.300 5.038 4.740 -0.003 0.000 0.292 110 N C 0.405 175.966 175.510 0.086 0.000 1.262 110 N CA -0.658 52.401 53.050 0.015 0.000 0.976 110 N CB 1.602 39.867 38.487 -0.369 0.000 1.161 110 N HN 0.909 nan 8.380 nan 0.000 0.598 111 K N -0.956 119.451 120.400 0.011 0.000 2.281 111 K HA -0.125 4.193 4.320 -0.003 0.000 0.203 111 K C -0.132 176.505 176.600 0.061 0.000 1.046 111 K CA 1.481 57.793 56.287 0.042 0.000 0.938 111 K CB -0.144 32.357 32.500 0.001 0.000 0.737 111 K HN 0.440 nan 8.250 nan 0.000 0.458 112 D N 1.095 121.544 120.400 0.082 0.000 2.342 112 D HA 0.035 4.673 4.640 -0.003 0.000 0.221 112 D C -0.305 176.035 176.300 0.066 0.000 1.101 112 D CA 0.036 54.112 54.000 0.126 0.000 0.837 112 D CB 0.113 41.080 40.800 0.278 0.000 0.938 112 D HN 0.219 nan 8.370 nan 0.000 0.508 113 N N 0.193 118.949 118.700 0.092 0.000 2.776 113 N HA -0.227 4.512 4.740 -0.003 0.000 0.250 113 N C -0.756 174.737 175.510 -0.029 0.000 1.112 113 N CA 0.477 53.542 53.050 0.023 0.000 0.733 113 N CB -1.638 36.790 38.487 -0.097 0.000 1.097 113 N HN 0.355 nan 8.380 nan 0.000 0.558 114 Y N 0.785 121.114 120.300 0.049 0.000 2.307 114 Y HA 0.297 4.844 4.550 -0.005 0.000 0.324 114 Y C 1.430 177.497 175.900 0.278 0.000 1.238 114 Y CA -0.252 57.899 58.100 0.085 0.000 1.280 114 Y CB 0.783 39.222 38.460 -0.035 0.000 1.248 114 Y HN -0.015 nan 8.280 nan 0.000 0.508 115 R N 2.165 122.899 120.500 0.390 0.000 2.573 115 R HA 0.629 4.968 4.340 -0.003 0.000 0.272 115 R C -1.852 174.600 176.300 0.253 0.000 1.009 115 R CA -0.821 55.448 56.100 0.283 0.000 1.059 115 R CB 0.760 31.109 30.300 0.082 0.000 1.112 115 R HN 0.653 nan 8.270 nan 0.000 0.517 116 L N 3.318 124.540 121.223 -0.002 0.000 2.427 116 L HA 0.514 4.852 4.340 -0.003 0.000 0.264 116 L C -0.513 176.224 176.870 -0.222 0.000 0.989 116 L CA -0.031 54.647 54.840 -0.270 0.000 0.865 116 L CB 1.441 43.120 42.059 -0.632 0.000 1.209 116 L HN 0.811 nan 8.230 nan 0.000 0.430 117 G N 2.298 111.002 108.800 -0.160 0.000 2.606 117 G HA2 0.215 4.173 3.960 -0.003 0.000 0.262 117 G HA3 0.215 4.173 3.960 -0.003 0.000 0.262 117 G C 0.304 175.070 174.900 -0.223 0.000 1.394 117 G CA -0.455 44.507 45.100 -0.231 0.000 1.044 117 G HN 0.501 nan 8.290 nan 0.000 0.553 118 F N 0.508 120.463 119.950 0.008 0.000 2.722 118 F HA 0.160 4.686 4.527 -0.001 0.000 0.298 118 F C 2.227 178.018 175.800 -0.014 0.000 1.175 118 F CA 1.040 59.042 58.000 0.003 0.000 1.462 118 F CB 0.389 39.407 39.000 0.030 0.000 1.111 118 F HN 0.652 nan 8.300 nan 0.000 0.592 119 G N -0.264 108.605 108.800 0.115 0.000 2.175 119 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.244 119 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.244 119 G C 1.345 176.240 174.900 -0.007 0.000 0.982 119 G CA 0.234 45.371 45.100 0.061 0.000 0.641 119 G HN 0.261 nan 8.290 nan 0.000 0.527 120 K N 0.042 120.405 120.400 -0.062 0.000 2.076 120 K HA 0.231 4.549 4.320 -0.003 0.000 0.204 120 K C 2.066 178.433 176.600 -0.389 0.000 1.051 120 K CA 1.325 57.419 56.287 -0.323 0.000 0.949 120 K CB -0.220 31.917 32.500 -0.605 0.000 0.726 120 K HN 1.426 nan 8.250 nan 0.000 0.443 121 G N 0.605 109.287 108.800 -0.197 0.000 2.159 121 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.227 121 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.227 121 G C 0.757 175.668 174.900 0.018 0.000 0.986 121 G CA 0.348 45.404 45.100 -0.075 0.000 0.651 121 G HN 0.313 nan 8.290 nan 0.000 0.523 122 Y N -0.837 119.537 120.300 0.123 0.000 2.128 122 Y HA -0.133 4.416 4.550 -0.003 0.000 0.284 122 Y C 2.729 178.688 175.900 0.099 0.000 1.154 122 Y CA 1.742 59.887 58.100 0.076 0.000 1.149 122 Y CB -0.288 38.175 38.460 0.005 0.000 0.976 122 Y HN 0.373 nan 8.280 nan 0.000 0.505 123 Y N 0.426 120.905 120.300 0.298 0.000 2.200 123 Y HA -0.251 4.298 4.550 -0.001 0.000 0.290 123 Y C 2.232 178.270 175.900 0.229 0.000 1.137 123 Y CA 1.393 59.646 58.100 0.256 0.000 1.163 123 Y CB -0.330 38.242 38.460 0.187 0.000 0.988 123 Y HN 0.169 nan 8.280 nan 0.000 0.518 124 D N -0.275 120.341 120.400 0.360 0.000 2.104 124 D HA -0.197 4.441 4.640 -0.003 0.000 0.194 124 D C 2.202 178.640 176.300 0.230 0.000 0.994 124 D CA 1.201 55.376 54.000 0.292 0.000 0.830 124 D CB -0.362 40.640 40.800 0.337 0.000 0.959 124 D HN 0.266 nan 8.370 nan 0.000 0.452 125 R N -0.517 120.107 120.500 0.206 0.000 2.094 125 R HA -0.208 4.130 4.340 -0.003 0.000 0.239 125 R C 2.421 178.818 176.300 0.163 0.000 1.137 125 R CA 1.360 57.556 56.100 0.159 0.000 0.943 125 R CB -0.402 29.994 30.300 0.160 0.000 0.850 125 R HN 0.228 nan 8.270 nan 0.000 0.433 126 Y N 1.047 121.403 120.300 0.092 0.000 2.109 126 Y HA -0.130 4.418 4.550 -0.003 0.000 0.285 126 Y C 1.833 177.743 175.900 0.016 0.000 1.131 126 Y CA 1.624 59.764 58.100 0.067 0.000 1.121 126 Y CB -0.292 38.213 38.460 0.074 0.000 0.987 126 Y HN 0.020 nan 8.280 nan 0.000 0.495 127 L N 0.477 121.826 121.223 0.209 0.000 2.661 127 L HA -0.249 4.089 4.340 -0.003 0.000 0.236 127 L C 1.821 178.663 176.870 -0.047 0.000 1.176 127 L CA 0.826 55.675 54.840 0.014 0.000 0.836 127 L CB -0.616 41.483 42.059 0.066 0.000 0.960 127 L HN 0.492 nan 8.230 nan 0.000 0.455 128 M N -1.575 118.004 119.600 -0.034 0.000 2.476 128 M HA -0.071 4.408 4.480 -0.003 0.000 0.262 128 M C 1.803 178.058 176.300 -0.075 0.000 1.111 128 M CA 0.890 56.175 55.300 -0.025 0.000 1.127 128 M CB 0.066 32.676 32.600 0.017 0.000 1.376 128 M HN 0.263 nan 8.290 nan 0.000 0.465 129 Q N 0.696 120.401 119.800 -0.158 0.000 2.435 129 Q HA 0.110 4.448 4.340 -0.003 0.000 0.207 129 Q C 0.124 176.043 176.000 -0.134 0.000 0.956 129 Q CA 0.341 56.041 55.803 -0.173 0.000 0.917 129 Q CB 0.018 28.576 28.738 -0.300 0.000 0.997 129 Q HN 0.483 nan 8.270 nan 0.000 0.497 130 L N 2.085 123.228 121.223 -0.134 0.000 2.485 130 L HA 0.043 4.381 4.340 -0.003 0.000 0.279 130 L C 0.850 177.700 176.870 -0.034 0.000 1.124 130 L CA 0.081 54.876 54.840 -0.075 0.000 0.888 130 L CB 0.172 42.168 42.059 -0.105 0.000 1.217 130 L HN 0.151 nan 8.230 nan 0.000 0.464 131 T N -1.284 113.263 114.554 -0.013 0.000 3.134 131 T HA 0.116 4.465 4.350 -0.003 0.000 0.260 131 T C 1.184 175.891 174.700 0.011 0.000 1.027 131 T CA -0.362 61.736 62.100 -0.003 0.000 0.913 131 T CB 0.039 68.905 68.868 -0.004 0.000 1.046 131 T HN 0.488 nan 8.240 nan 0.000 0.553 132 R N 0.508 121.022 120.500 0.023 0.000 2.509 132 R HA 0.258 4.597 4.340 -0.003 0.000 0.300 132 R C 0.027 176.350 176.300 0.038 0.000 0.985 132 R CA -0.107 56.013 56.100 0.034 0.000 1.092 132 R CB -0.070 30.259 30.300 0.049 0.000 1.237 132 R HN 0.131 nan 8.270 nan 0.000 0.546 133 Q N 0.222 120.040 119.800 0.030 0.000 2.457 133 Q HA -0.237 4.101 4.340 -0.003 0.000 0.283 133 Q C -1.037 174.995 176.000 0.053 0.000 1.234 133 Q CA 1.003 56.824 55.803 0.030 0.000 0.877 133 Q CB -1.602 27.150 28.738 0.024 0.000 1.250 133 Q HN 0.422 nan 8.270 nan 0.000 0.481 134 Q N 0.371 120.219 119.800 0.079 0.000 2.395 134 Q HA 0.281 4.619 4.340 -0.003 0.000 0.271 134 Q C -2.084 173.998 176.000 0.137 0.000 1.026 134 Q CA -1.072 54.813 55.803 0.136 0.000 0.900 134 Q CB 0.318 29.201 28.738 0.241 0.000 1.266 134 Q HN 0.071 nan 8.270 nan 0.000 0.430 135 P HA 0.016 nan 4.420 nan 0.000 0.271 135 P C -1.146 176.255 177.300 0.169 0.000 1.226 135 P CA 0.088 63.279 63.100 0.150 0.000 0.765 135 P CB 0.550 32.372 31.700 0.202 0.000 0.835 136 K N 4.438 124.887 120.400 0.081 0.000 2.357 136 K HA 0.334 4.652 4.320 -0.003 0.000 0.251 136 K C -0.419 176.175 176.600 -0.010 0.000 1.069 136 K CA -0.523 55.800 56.287 0.060 0.000 0.994 136 K CB 0.667 33.161 32.500 -0.010 0.000 1.411 136 K HN 0.348 nan 8.250 nan 0.000 0.450 137 I N 1.843 122.411 120.570 -0.002 0.000 2.315 137 I HA 0.241 4.409 4.170 -0.003 0.000 0.291 137 I C 0.865 176.906 176.117 -0.126 0.000 1.006 137 I CA -0.666 60.560 61.300 -0.123 0.000 1.265 137 I CB 0.707 38.592 38.000 -0.191 0.000 1.387 137 I HN 0.474 nan 8.210 nan 0.000 0.475 138 G N 6.912 115.583 108.800 -0.215 0.000 2.353 138 G HA2 0.628 4.586 3.960 -0.003 0.000 0.284 138 G HA3 0.628 4.586 3.960 -0.003 0.000 0.284 138 G C -0.364 174.363 174.900 -0.288 0.000 1.172 138 G CA -0.454 44.496 45.100 -0.249 0.000 0.854 138 G HN 0.549 nan 8.290 nan 0.000 0.485 139 I N 1.654 122.089 120.570 -0.225 0.000 2.336 139 I HA 0.649 4.817 4.170 -0.003 0.000 0.292 139 I C 0.400 176.322 176.117 -0.326 0.000 0.991 139 I CA -0.203 60.948 61.300 -0.249 0.000 1.227 139 I CB 1.731 39.654 38.000 -0.128 0.000 1.366 139 I HN 0.646 nan 8.210 nan 0.000 0.466 140 A N 4.892 127.481 122.820 -0.384 0.000 2.583 140 A HA 0.567 4.885 4.320 -0.003 0.000 0.292 140 A C -1.603 175.753 177.584 -0.379 0.000 1.045 140 A CA -0.635 51.164 52.037 -0.396 0.000 0.672 140 A CB 0.544 19.431 19.000 -0.188 0.000 1.283 140 A HN 0.528 nan 8.150 nan 0.000 0.419 141 Y N 1.351 121.481 120.300 -0.283 0.000 2.397 141 Y HA 0.232 4.779 4.550 -0.004 0.000 0.335 141 Y C 2.108 177.784 175.900 -0.373 0.000 1.213 141 Y CA 0.732 58.569 58.100 -0.437 0.000 1.391 141 Y CB 1.116 39.022 38.460 -0.924 0.000 1.293 141 Y HN 0.895 nan 8.280 nan 0.000 0.557 142 S N 1.785 117.464 115.700 -0.036 0.000 2.465 142 S HA -0.253 4.215 4.470 -0.003 0.000 0.241 142 S C 1.210 175.840 174.600 0.052 0.000 1.000 142 S CA 1.243 59.487 58.200 0.073 0.000 0.964 142 S CB -0.929 62.336 63.200 0.109 0.000 0.763 142 S HN 0.762 nan 8.310 nan 0.000 0.512 143 F N 0.575 120.602 119.950 0.129 0.000 2.797 143 F HA 0.441 4.962 4.527 -0.009 0.000 0.302 143 F C 1.820 177.617 175.800 -0.005 0.000 1.130 143 F CA -0.632 57.391 58.000 0.039 0.000 1.387 143 F CB -0.477 38.537 39.000 0.024 0.000 1.107 143 F HN 0.110 nan 8.300 nan 0.000 0.577 144 Q N 1.074 120.778 119.800 -0.160 0.000 2.415 144 Q HA -0.010 4.329 4.340 -0.003 0.000 0.206 144 Q C 0.293 176.047 176.000 -0.411 0.000 0.946 144 Q CA 0.029 55.775 55.803 -0.096 0.000 0.951 144 Q CB -0.046 28.679 28.738 -0.022 0.000 1.026 144 Q HN 0.182 nan 8.270 nan 0.000 0.510 145 K N 1.239 121.302 120.400 -0.562 0.000 2.448 145 K HA 0.221 4.540 4.320 -0.003 0.000 0.278 145 K C -0.317 176.066 176.600 -0.361 0.000 1.009 145 K CA 0.382 56.169 56.287 -0.835 0.000 0.995 145 K CB 0.580 32.807 32.500 -0.455 0.000 0.917 145 K HN 0.144 nan 8.250 nan 0.000 0.481 146 G N 2.192 110.830 108.800 -0.270 0.000 2.690 146 G HA2 0.293 4.251 3.960 -0.003 0.000 0.293 146 G HA3 0.293 4.251 3.960 -0.003 0.000 0.293 146 G C -1.699 173.256 174.900 0.091 0.000 1.399 146 G CA -0.747 44.334 45.100 -0.032 0.000 0.890 146 G HN 0.599 nan 8.290 nan 0.000 0.485 147 D N 0.010 120.466 120.400 0.093 0.000 2.443 147 D HA 0.596 5.235 4.640 -0.003 0.000 0.221 147 D C -0.661 175.735 176.300 0.160 0.000 1.097 147 D CA -0.445 53.594 54.000 0.064 0.000 0.865 147 D CB 0.212 41.018 40.800 0.009 0.000 1.034 147 D HN 0.345 nan 8.370 nan 0.000 0.511 148 F N 1.781 121.695 119.950 -0.061 0.000 2.608 148 F HA 0.490 5.012 4.527 -0.008 0.000 0.309 148 F C -1.800 173.941 175.800 -0.098 0.000 1.103 148 F CA -1.406 56.553 58.000 -0.067 0.000 0.954 148 F CB 0.726 39.693 39.000 -0.055 0.000 1.267 148 F HN 0.012 nan 8.300 nan 0.000 0.444 149 L N 3.780 124.926 121.223 -0.128 0.000 2.360 149 L HA 0.621 4.959 4.340 -0.003 0.000 0.276 149 L C 0.673 177.370 176.870 -0.289 0.000 1.121 149 L CA -0.676 54.007 54.840 -0.263 0.000 0.845 149 L CB 1.008 42.975 42.059 -0.154 0.000 1.143 149 L HN 0.960 nan 8.230 nan 0.000 0.452 150 A N 3.448 125.951 122.820 -0.529 0.000 2.388 150 A HA 0.268 4.586 4.320 -0.003 0.000 0.257 150 A C -0.225 177.058 177.584 -0.501 0.000 1.095 150 A CA -0.577 51.123 52.037 -0.562 0.000 0.791 150 A CB 0.171 18.471 19.000 -1.167 0.000 1.029 150 A HN 0.690 nan 8.150 nan 0.000 0.489 151 D N 2.590 122.640 120.400 -0.583 0.000 2.348 151 D HA 0.276 4.914 4.640 -0.003 0.000 0.249 151 D C -1.321 174.547 176.300 -0.719 0.000 1.110 151 D CA -1.186 52.282 54.000 -0.887 0.000 0.967 151 D CB 0.839 40.505 40.800 -1.890 0.000 1.139 151 D HN 0.319 nan 8.370 nan 0.000 0.466 152 P HA -0.125 nan 4.420 nan 0.000 0.219 152 P C 1.178 178.465 177.300 -0.022 0.000 1.146 152 P CA 1.257 64.245 63.100 -0.187 0.000 0.808 152 P CB -0.074 31.596 31.700 -0.049 0.000 0.779 153 W N -0.043 121.291 121.300 0.057 0.000 3.003 153 W HA 0.257 4.916 4.660 -0.002 0.000 0.257 153 W C -0.398 176.192 176.519 0.117 0.000 1.308 153 W CA -0.556 56.835 57.345 0.077 0.000 1.529 153 W CB -1.401 28.096 29.460 0.063 0.000 1.115 153 W HN -0.267 nan 8.180 nan 0.000 0.659 154 D N 1.811 122.237 120.400 0.044 0.000 2.425 154 D HA 0.084 4.722 4.640 -0.003 0.000 0.247 154 D C 0.003 176.502 176.300 0.332 0.000 1.147 154 D CA 0.138 54.280 54.000 0.238 0.000 0.879 154 D CB 1.867 42.765 40.800 0.163 0.000 1.179 154 D HN -0.190 nan 8.370 nan 0.000 0.456 155 V N 3.002 123.078 119.914 0.270 0.000 2.498 155 V HA 0.068 4.186 4.120 -0.003 0.000 0.279 155 V C 0.509 176.589 176.094 -0.023 0.000 1.048 155 V CA -0.416 61.964 62.300 0.134 0.000 0.967 155 V CB 1.334 33.228 31.823 0.118 0.000 0.988 155 V HN 0.431 nan 8.190 nan 0.000 0.473 156 Q N 4.264 123.899 119.800 -0.275 0.000 2.279 156 Q HA 0.439 4.777 4.340 -0.003 0.000 0.256 156 Q C -0.924 174.897 176.000 -0.298 0.000 0.937 156 Q CA -0.469 54.957 55.803 -0.629 0.000 0.933 156 Q CB 0.909 29.169 28.738 -0.797 0.000 1.189 156 Q HN 0.642 nan 8.270 nan 0.000 0.417 157 L N 3.838 124.912 121.223 -0.250 0.000 2.371 157 L HA 0.104 4.443 4.340 -0.003 0.000 0.272 157 L C 0.796 177.568 176.870 -0.163 0.000 1.124 157 L CA -0.609 54.133 54.840 -0.163 0.000 0.816 157 L CB 0.739 42.706 42.059 -0.154 0.000 1.129 157 L HN 0.762 nan 8.230 nan 0.000 0.448 158 D N 1.544 121.872 120.400 -0.120 0.000 2.149 158 D HA 0.018 4.657 4.640 -0.003 0.000 0.201 158 D C 0.148 176.376 176.300 -0.118 0.000 0.972 158 D CA 1.378 55.319 54.000 -0.098 0.000 0.835 158 D CB 0.385 41.155 40.800 -0.050 0.000 0.966 158 D HN 0.153 nan 8.370 nan 0.000 0.476 159 L N -0.009 121.117 121.223 -0.162 0.000 2.466 159 L HA 0.360 4.698 4.340 -0.003 0.000 0.258 159 L C -1.983 174.716 176.870 -0.286 0.000 0.973 159 L CA -0.633 54.078 54.840 -0.214 0.000 0.826 159 L CB 2.568 44.472 42.059 -0.259 0.000 1.372 159 L HN -0.276 nan 8.230 nan 0.000 0.409 160 I N 5.516 125.891 120.570 -0.326 0.000 2.495 160 I HA 0.342 4.511 4.170 -0.003 0.000 0.277 160 I C -0.265 175.614 176.117 -0.397 0.000 1.045 160 I CA -0.246 60.777 61.300 -0.462 0.000 1.135 160 I CB 1.057 38.617 38.000 -0.734 0.000 1.241 160 I HN 0.525 nan 8.210 nan 0.000 0.469 161 I N 7.002 127.350 120.570 -0.369 0.000 2.452 161 I HA 0.075 4.244 4.170 -0.003 0.000 0.287 161 I C 0.321 176.272 176.117 -0.276 0.000 1.079 161 I CA 0.214 61.333 61.300 -0.302 0.000 1.387 161 I CB 0.364 38.173 38.000 -0.318 0.000 1.404 161 I HN 0.668 nan 8.210 nan 0.000 0.522 162 N N 2.462 121.044 118.700 -0.197 0.000 3.157 162 N HA 0.229 4.967 4.740 -0.003 0.000 0.291 162 N C -0.071 175.398 175.510 -0.068 0.000 1.515 162 N CA -0.802 52.161 53.050 -0.145 0.000 0.807 162 N CB 0.614 39.044 38.487 -0.096 0.000 1.672 162 N HN 0.473 nan 8.380 nan 0.000 0.592 163 D N -1.399 118.996 120.400 -0.009 0.000 2.269 163 D HA 0.001 4.639 4.640 -0.003 0.000 0.208 163 D C -0.541 175.785 176.300 0.044 0.000 0.963 163 D CA 0.476 54.497 54.000 0.035 0.000 0.864 163 D CB -0.176 40.688 40.800 0.107 0.000 0.936 163 D HN 0.722 nan 8.370 nan 0.000 0.505 164 E N 0.000 120.227 120.200 0.045 0.000 2.725 164 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 164 E CA 0.000 56.429 56.400 0.049 0.000 0.976 164 E CB 0.000 29.715 29.700 0.025 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440