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 3i5g_1_C DATA FIRST_RESID 1 DATA SEQUENCE SQLTKDEIEE VREVFDLFDF WDGRDGDVDA AKVGDLLRCL GMNPTEAQVH DATA SEQUENCE QHGGTKKMGE KAYKLEEILP IYEEMSSKDT GTAADEFMEA FKTFDREGQG DATA SEQUENCE LISSAEIRNV LKMLGERITE DQCNDIFTFC DIREDIDGNI KYEDLMKKVM DATA SEQUENCE AGPFPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.016 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 2 Q N 0.353 120.142 119.800 -0.017 0.000 3.177 2 Q HA -0.109 4.232 4.340 0.001 0.000 0.038 2 Q C -0.944 175.057 176.000 0.003 0.000 1.678 2 Q CA 0.535 56.334 55.803 -0.007 0.000 0.268 2 Q CB -1.068 27.668 28.738 -0.005 0.000 0.584 2 Q HN 0.711 nan 8.270 nan 0.000 0.322 3 L N 1.302 122.537 121.223 0.019 0.000 2.468 3 L HA 0.416 4.756 4.340 0.001 0.000 0.253 3 L C 1.556 178.447 176.870 0.034 0.000 1.237 3 L CA 0.333 55.200 54.840 0.045 0.000 0.823 3 L CB 0.054 42.169 42.059 0.094 0.000 1.124 3 L HN 0.886 nan 8.230 nan 0.000 0.504 4 T N -3.001 111.578 114.554 0.042 0.000 2.923 4 T HA 0.285 4.636 4.350 0.001 0.000 0.281 4 T C 0.816 175.531 174.700 0.025 0.000 0.995 4 T CA -0.798 61.319 62.100 0.028 0.000 0.985 4 T CB 1.444 70.329 68.868 0.027 0.000 1.114 4 T HN 0.526 nan 8.240 nan 0.000 0.548 5 K N 0.221 120.631 120.400 0.016 0.000 2.009 5 K HA -0.131 4.190 4.320 0.001 0.000 0.210 5 K C 1.851 178.458 176.600 0.013 0.000 1.049 5 K CA 2.032 58.325 56.287 0.011 0.000 0.929 5 K CB -0.263 32.241 32.500 0.007 0.000 0.714 5 K HN 0.617 nan 8.250 nan 0.000 0.440 6 D N 0.832 121.241 120.400 0.016 0.000 2.144 6 D HA -0.146 4.494 4.640 0.001 0.000 0.199 6 D C 1.822 178.134 176.300 0.020 0.000 0.984 6 D CA 1.079 55.088 54.000 0.016 0.000 0.834 6 D CB -0.068 40.742 40.800 0.017 0.000 0.955 6 D HN 0.328 nan 8.370 nan 0.000 0.465 7 E N 0.589 120.811 120.200 0.037 0.000 2.058 7 E HA -0.140 4.210 4.350 0.001 0.000 0.194 7 E C 2.469 179.081 176.600 0.019 0.000 0.997 7 E CA 0.569 57.003 56.400 0.058 0.000 0.801 7 E CB -0.081 29.691 29.700 0.119 0.000 0.746 7 E HN 0.350 nan 8.360 nan 0.000 0.450 8 I N 1.019 121.600 120.570 0.018 0.000 2.127 8 I HA -0.260 3.910 4.170 0.001 0.000 0.241 8 I C 2.559 178.663 176.117 -0.022 0.000 1.075 8 I CA 1.155 62.450 61.300 -0.009 0.000 1.334 8 I CB -0.296 37.700 38.000 -0.005 0.000 1.040 8 I HN 0.034 nan 8.210 nan 0.000 0.405 9 E N 1.114 121.309 120.200 -0.008 0.000 2.171 9 E HA -0.252 4.098 4.350 0.001 0.000 0.197 9 E C 1.924 178.522 176.600 -0.004 0.000 0.997 9 E CA 1.515 57.913 56.400 -0.003 0.000 0.810 9 E CB -0.027 29.674 29.700 0.002 0.000 0.738 9 E HN 0.428 nan 8.360 nan 0.000 0.467 10 E N -1.037 119.153 120.200 -0.017 0.000 2.015 10 E HA -0.130 4.220 4.350 0.001 0.000 0.191 10 E C 2.099 178.670 176.600 -0.048 0.000 0.991 10 E CA 1.382 57.766 56.400 -0.027 0.000 0.802 10 E CB -0.005 29.674 29.700 -0.034 0.000 0.759 10 E HN 0.086 nan 8.360 nan 0.000 0.447 11 V N 1.403 121.247 119.914 -0.118 0.000 2.250 11 V HA -0.362 3.758 4.120 0.001 0.000 0.250 11 V C 2.458 178.561 176.094 0.015 0.000 1.060 11 V CA 2.325 64.537 62.300 -0.147 0.000 1.030 11 V CB -0.678 31.007 31.823 -0.229 0.000 0.643 11 V HN 0.287 nan 8.190 nan 0.000 0.445 12 R N -0.090 120.420 120.500 0.016 0.000 2.113 12 R HA -0.305 4.035 4.340 0.001 0.000 0.244 12 R C 2.355 178.756 176.300 0.168 0.000 1.142 12 R CA 2.517 58.676 56.100 0.100 0.000 0.953 12 R CB -0.330 29.995 30.300 0.042 0.000 0.860 12 R HN 0.673 nan 8.270 nan 0.000 0.438 13 E N -0.492 119.763 120.200 0.092 0.000 2.049 13 E HA -0.187 4.163 4.350 0.001 0.000 0.198 13 E C 1.930 178.605 176.600 0.126 0.000 1.007 13 E CA 2.116 58.565 56.400 0.082 0.000 0.809 13 E CB -0.033 29.691 29.700 0.040 0.000 0.749 13 E HN 0.208 nan 8.360 nan 0.000 0.450 14 V N 0.496 120.495 119.914 0.141 0.000 2.295 14 V HA -0.233 3.887 4.120 0.001 0.000 0.246 14 V C 2.047 178.345 176.094 0.339 0.000 1.049 14 V CA 1.958 64.394 62.300 0.228 0.000 1.024 14 V CB -0.670 31.251 31.823 0.163 0.000 0.648 14 V HN 0.345 nan 8.190 nan 0.000 0.447 15 F N 1.593 121.623 119.950 0.133 0.000 2.065 15 F HA -0.266 4.261 4.527 0.000 0.000 0.298 15 F C 2.298 178.217 175.800 0.198 0.000 1.112 15 F CA 2.305 60.393 58.000 0.147 0.000 1.212 15 F CB -0.470 38.564 39.000 0.058 0.000 0.975 15 F HN 0.220 nan 8.300 nan 0.000 0.476 16 D N 0.432 120.955 120.400 0.205 0.000 2.123 16 D HA -0.228 4.412 4.640 0.001 0.000 0.196 16 D C 2.339 178.657 176.300 0.030 0.000 0.992 16 D CA 1.617 55.674 54.000 0.095 0.000 0.833 16 D CB -0.784 40.083 40.800 0.112 0.000 0.954 16 D HN 0.397 nan 8.370 nan 0.000 0.455 17 L N -0.279 120.978 121.223 0.057 0.000 1.989 17 L HA -0.219 4.121 4.340 0.001 0.000 0.211 17 L C 2.292 179.184 176.870 0.036 0.000 1.071 17 L CA 1.466 56.311 54.840 0.009 0.000 0.749 17 L CB -0.389 41.689 42.059 0.032 0.000 0.890 17 L HN -0.108 nan 8.230 nan 0.000 0.431 18 F N 0.783 120.743 119.950 0.016 0.000 2.102 18 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 18 F C 2.513 178.277 175.800 -0.061 0.000 1.105 18 F CA 1.893 59.902 58.000 0.015 0.000 1.239 18 F CB -0.735 38.221 39.000 -0.074 0.000 0.991 18 F HN 0.421 nan 8.300 nan 0.000 0.474 19 D N -0.528 119.806 120.400 -0.111 0.000 2.269 19 D HA -0.238 4.402 4.640 0.001 0.000 0.208 19 D C 2.106 178.362 176.300 -0.073 0.000 0.963 19 D CA 0.585 54.501 54.000 -0.139 0.000 0.864 19 D CB -1.179 39.451 40.800 -0.284 0.000 0.936 19 D HN 0.343 nan 8.370 nan 0.000 0.505 20 F N 0.531 120.364 119.950 -0.196 0.000 2.075 20 F HA -0.067 4.461 4.527 0.003 0.000 0.297 20 F C 1.913 177.522 175.800 -0.318 0.000 1.113 20 F CA 1.424 59.241 58.000 -0.305 0.000 1.218 20 F CB -0.561 38.157 39.000 -0.469 0.000 0.984 20 F HN -0.131 nan 8.300 nan 0.000 0.472 21 W N 0.783 122.111 121.300 0.047 0.000 2.465 21 W HA -0.141 4.518 4.660 -0.001 0.000 0.268 21 W C 1.386 177.835 176.519 -0.116 0.000 1.242 21 W CA 0.927 58.245 57.345 -0.044 0.000 1.248 21 W CB -0.310 29.131 29.460 -0.032 0.000 1.118 21 W HN 0.304 nan 8.180 nan 0.000 0.587 22 D N -1.492 118.965 120.400 0.094 0.000 2.463 22 D HA 0.321 4.961 4.640 0.001 0.000 0.224 22 D C 0.617 176.890 176.300 -0.045 0.000 1.174 22 D CA 0.112 54.141 54.000 0.048 0.000 0.829 22 D CB 0.240 41.082 40.800 0.070 0.000 0.993 22 D HN -0.035 nan 8.370 nan 0.000 0.497 23 G N 1.705 110.412 108.800 -0.156 0.000 2.788 23 G HA2 -0.233 3.727 3.960 0.001 0.000 0.301 23 G HA3 -0.233 3.727 3.960 0.001 0.000 0.301 23 G C -0.206 174.588 174.900 -0.177 0.000 1.000 23 G CA -0.611 44.371 45.100 -0.197 0.000 1.267 23 G HN 0.495 nan 8.290 nan 0.000 0.578 24 R N 0.822 121.166 120.500 -0.260 0.000 3.563 24 R HA 0.128 4.469 4.340 0.001 0.000 0.297 24 R C 0.750 177.014 176.300 -0.060 0.000 0.645 24 R CA 1.732 57.752 56.100 -0.134 0.000 1.048 24 R CB -0.087 30.141 30.300 -0.120 0.000 0.914 24 R HN 0.654 nan 8.270 nan 0.000 0.358 25 D N 2.324 122.715 120.400 -0.014 0.000 2.583 25 D HA 0.125 4.766 4.640 0.001 0.000 0.282 25 D C 0.777 177.118 176.300 0.070 0.000 1.485 25 D CA 0.142 54.152 54.000 0.017 0.000 0.834 25 D CB 0.120 40.922 40.800 0.002 0.000 1.258 25 D HN 0.580 nan 8.370 nan 0.000 0.470 26 G N 0.049 108.917 108.800 0.115 0.000 2.179 26 G HA2 -0.217 3.743 3.960 0.001 0.000 0.260 26 G HA3 -0.217 3.743 3.960 0.001 0.000 0.260 26 G C -0.533 174.563 174.900 0.326 0.000 0.977 26 G CA 0.401 45.644 45.100 0.238 0.000 0.641 26 G HN 0.462 nan 8.290 nan 0.000 0.533 27 D N -0.532 119.983 120.400 0.191 0.000 2.457 27 D HA 0.634 5.275 4.640 0.001 0.000 0.240 27 D C -0.409 175.945 176.300 0.089 0.000 1.041 27 D CA -0.401 53.724 54.000 0.208 0.000 0.861 27 D CB 2.462 43.331 40.800 0.116 0.000 1.394 27 D HN 0.108 nan 8.370 nan 0.000 0.473 28 V N 1.399 121.400 119.914 0.146 0.000 2.487 28 V HA 0.115 4.236 4.120 0.001 0.000 0.298 28 V C -0.030 176.125 176.094 0.101 0.000 1.028 28 V CA -0.886 61.455 62.300 0.068 0.000 0.860 28 V CB 2.123 33.964 31.823 0.029 0.000 0.991 28 V HN 0.487 nan 8.190 nan 0.000 0.427 29 D N 3.215 123.657 120.400 0.070 0.000 2.493 29 D HA 0.106 4.747 4.640 0.001 0.000 0.240 29 D C 1.178 177.505 176.300 0.044 0.000 1.142 29 D CA 0.649 54.669 54.000 0.033 0.000 0.872 29 D CB 2.005 42.833 40.800 0.046 0.000 1.173 29 D HN 0.681 nan 8.370 nan 0.000 0.467 30 A N 4.130 126.925 122.820 -0.041 0.000 1.986 30 A HA -0.165 4.156 4.320 0.001 0.000 0.220 30 A C 1.967 179.600 177.584 0.082 0.000 1.171 30 A CA 1.886 53.932 52.037 0.016 0.000 0.640 30 A CB -0.452 18.473 19.000 -0.125 0.000 0.811 30 A HN 0.662 nan 8.150 nan 0.000 0.451 31 A N -1.566 121.288 122.820 0.057 0.000 2.264 31 A HA 0.039 4.360 4.320 0.001 0.000 0.207 31 A C 1.429 179.056 177.584 0.073 0.000 1.196 31 A CA 1.067 53.144 52.037 0.066 0.000 0.778 31 A CB -0.140 18.898 19.000 0.063 0.000 0.779 31 A HN 0.282 nan 8.150 nan 0.000 0.483 32 K N -0.998 119.448 120.400 0.077 0.000 2.501 32 K HA 0.221 4.542 4.320 0.001 0.000 0.204 32 K C 1.083 177.648 176.600 -0.059 0.000 1.067 32 K CA 0.203 56.527 56.287 0.061 0.000 1.060 32 K CB 0.469 33.064 32.500 0.159 0.000 0.873 32 K HN 0.277 nan 8.250 nan 0.000 0.540 33 V N 0.140 120.058 119.914 0.007 0.000 2.427 33 V HA -0.138 3.982 4.120 0.001 0.000 0.248 33 V C 2.278 178.329 176.094 -0.071 0.000 1.051 33 V CA 2.390 64.683 62.300 -0.013 0.000 1.048 33 V CB -0.644 31.233 31.823 0.089 0.000 0.666 33 V HN 0.369 nan 8.190 nan 0.000 0.456 34 G N -0.254 108.514 108.800 -0.053 0.000 2.404 34 G HA2 -0.222 3.738 3.960 0.001 0.000 0.215 34 G HA3 -0.222 3.738 3.960 0.001 0.000 0.215 34 G C 1.270 176.141 174.900 -0.047 0.000 1.174 34 G CA 0.927 45.995 45.100 -0.053 0.000 0.780 34 G HN 0.468 nan 8.290 nan 0.000 0.537 35 D N 0.168 120.548 120.400 -0.033 0.000 2.117 35 D HA -0.104 4.536 4.640 0.001 0.000 0.197 35 D C 2.434 178.666 176.300 -0.113 0.000 0.987 35 D CA 0.678 54.694 54.000 0.028 0.000 0.829 35 D CB -0.348 40.566 40.800 0.191 0.000 0.961 35 D HN 0.204 nan 8.370 nan 0.000 0.460 36 L N 0.999 121.924 121.223 -0.495 0.000 1.971 36 L HA -0.176 4.164 4.340 0.001 0.000 0.215 36 L C 2.302 179.021 176.870 -0.252 0.000 1.072 36 L CA 1.570 55.955 54.840 -0.760 0.000 0.758 36 L CB -0.852 40.793 42.059 -0.689 0.000 0.889 36 L HN 0.029 nan 8.230 nan 0.000 0.433 37 L N -0.915 120.226 121.223 -0.138 0.000 2.079 37 L HA -0.254 4.087 4.340 0.001 0.000 0.210 37 L C 2.764 179.641 176.870 0.011 0.000 1.081 37 L CA 1.518 56.341 54.840 -0.027 0.000 0.752 37 L CB -0.470 41.591 42.059 0.002 0.000 0.896 37 L HN 0.282 nan 8.230 nan 0.000 0.433 38 R N -1.100 119.407 120.500 0.011 0.000 2.120 38 R HA -0.130 4.210 4.340 0.001 0.000 0.234 38 R C 2.222 178.566 176.300 0.074 0.000 1.123 38 R CA 1.454 57.584 56.100 0.050 0.000 0.975 38 R CB -0.531 29.805 30.300 0.060 0.000 0.866 38 R HN 0.390 nan 8.270 nan 0.000 0.446 39 C N 0.346 119.696 119.300 0.084 0.000 2.491 39 C HA 0.082 4.542 4.460 0.001 0.000 0.277 39 C C 1.744 176.779 174.990 0.076 0.000 1.455 39 C CA 0.283 59.376 59.018 0.125 0.000 1.758 39 C CB -0.788 27.100 27.740 0.246 0.000 1.745 39 C HN 0.419 nan 8.230 nan 0.000 0.558 40 L N 0.260 121.504 121.223 0.035 0.000 2.628 40 L HA 0.270 4.610 4.340 0.001 0.000 0.229 40 L C 1.896 178.810 176.870 0.074 0.000 1.137 40 L CA 0.868 55.711 54.840 0.006 0.000 0.909 40 L CB -0.288 41.707 42.059 -0.107 0.000 1.137 40 L HN 0.481 nan 8.230 nan 0.000 0.470 41 G N -0.376 108.473 108.800 0.082 0.000 2.232 41 G HA2 -0.265 3.696 3.960 0.001 0.000 0.226 41 G HA3 -0.265 3.696 3.960 0.001 0.000 0.226 41 G C 0.385 175.339 174.900 0.090 0.000 0.996 41 G CA -0.228 44.925 45.100 0.089 0.000 0.626 41 G HN 0.183 nan 8.290 nan 0.000 0.509 42 M N 0.579 120.238 119.600 0.098 0.000 2.202 42 M HA 0.379 4.860 4.480 0.001 0.000 0.316 42 M C 0.231 176.566 176.300 0.059 0.000 1.138 42 M CA 0.159 55.506 55.300 0.078 0.000 1.151 42 M CB 0.349 33.002 32.600 0.087 0.000 1.422 42 M HN 0.045 nan 8.290 nan 0.000 0.471 43 N N 2.100 120.829 118.700 0.048 0.000 2.765 43 N HA 0.316 5.057 4.740 0.001 0.000 0.277 43 N C -2.552 172.977 175.510 0.030 0.000 1.750 43 N CA -0.802 52.277 53.050 0.049 0.000 0.827 43 N CB 0.489 39.022 38.487 0.078 0.000 1.200 43 N HN 0.451 nan 8.380 nan 0.000 0.494 44 P HA 0.089 nan 4.420 nan 0.000 0.275 44 P C 0.277 177.571 177.300 -0.010 0.000 1.227 44 P CA -0.001 63.083 63.100 -0.026 0.000 0.781 44 P CB 0.862 32.525 31.700 -0.061 0.000 0.906 45 T N -1.317 113.231 114.554 -0.009 0.000 2.849 45 T HA 0.173 4.524 4.350 0.001 0.000 0.284 45 T C 1.182 175.885 174.700 0.004 0.000 1.004 45 T CA -0.544 61.564 62.100 0.014 0.000 1.021 45 T CB 0.978 69.862 68.868 0.026 0.000 1.013 45 T HN 0.378 nan 8.240 nan 0.000 0.527 46 E N 0.639 120.861 120.200 0.035 0.000 2.153 46 E HA -0.098 4.252 4.350 0.001 0.000 0.194 46 E C 2.397 179.077 176.600 0.133 0.000 0.988 46 E CA 1.047 57.479 56.400 0.054 0.000 0.811 46 E CB -0.363 29.420 29.700 0.138 0.000 0.746 46 E HN 0.794 nan 8.360 nan 0.000 0.466 47 A N 1.259 124.156 122.820 0.127 0.000 1.902 47 A HA -0.273 4.048 4.320 0.001 0.000 0.217 47 A C 2.061 179.713 177.584 0.113 0.000 1.181 47 A CA 1.473 53.596 52.037 0.144 0.000 0.623 47 A CB -0.420 18.635 19.000 0.091 0.000 0.818 47 A HN 0.178 nan 8.150 nan 0.000 0.443 48 Q N -0.600 119.220 119.800 0.033 0.000 2.084 48 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 48 Q C 2.094 178.049 176.000 -0.074 0.000 0.978 48 Q CA 1.646 57.421 55.803 -0.046 0.000 0.844 48 Q CB -0.366 28.287 28.738 -0.141 0.000 0.898 48 Q HN 0.464 nan 8.270 nan 0.000 0.426 49 V N 0.594 120.448 119.914 -0.099 0.000 2.490 49 V HA -0.241 3.879 4.120 0.001 0.000 0.250 49 V C 1.952 177.985 176.094 -0.102 0.000 1.061 49 V CA 1.685 63.901 62.300 -0.140 0.000 1.064 49 V CB -0.560 31.124 31.823 -0.232 0.000 0.670 49 V HN 0.448 nan 8.190 nan 0.000 0.461 50 H N -0.268 118.856 119.070 0.090 0.000 2.436 50 H HA 0.003 4.560 4.556 0.000 0.000 0.294 50 H C 2.204 177.606 175.328 0.123 0.000 1.048 50 H CA 1.079 57.186 56.048 0.098 0.000 1.353 50 H CB 0.072 29.876 29.762 0.070 0.000 1.414 50 H HN 0.523 nan 8.280 nan 0.000 0.536 51 Q N 0.091 120.051 119.800 0.267 0.000 2.482 51 Q HA -0.051 4.289 4.340 0.001 0.000 0.209 51 Q C 0.493 176.625 176.000 0.219 0.000 0.961 51 Q CA 0.493 56.435 55.803 0.233 0.000 0.945 51 Q CB 0.307 29.190 28.738 0.241 0.000 1.012 51 Q HN 0.521 nan 8.270 nan 0.000 0.515 52 H N -2.186 116.911 119.070 0.045 0.000 2.785 52 H HA 0.273 4.829 4.556 0.000 0.000 0.268 52 H C 0.788 176.136 175.328 0.033 0.000 1.153 52 H CA 0.526 56.585 56.048 0.018 0.000 1.111 52 H CB 1.431 31.187 29.762 -0.010 0.000 1.633 52 H HN 0.272 nan 8.280 nan 0.000 0.576 53 G N -0.555 108.359 108.800 0.191 0.000 2.336 53 G HA2 -0.183 3.778 3.960 0.001 0.000 0.194 53 G HA3 -0.183 3.778 3.960 0.001 0.000 0.194 53 G C 0.898 175.967 174.900 0.282 0.000 0.999 53 G CA -0.292 44.964 45.100 0.259 0.000 0.669 53 G HN 0.659 nan 8.290 nan 0.000 0.482 54 G N 0.610 109.512 108.800 0.170 0.000 2.544 54 G HA2 0.593 4.553 3.960 0.001 0.000 0.242 54 G HA3 0.593 4.553 3.960 0.001 0.000 0.242 54 G C 0.452 175.453 174.900 0.169 0.000 1.247 54 G CA 1.376 46.538 45.100 0.102 0.000 0.840 54 G HN 1.365 nan 8.290 nan 0.000 0.578 55 T N -1.333 113.309 114.554 0.147 0.000 2.883 55 T HA 0.569 4.919 4.350 0.001 0.000 0.284 55 T C 0.963 175.774 174.700 0.185 0.000 1.041 55 T CA -0.761 61.442 62.100 0.172 0.000 1.007 55 T CB 2.145 71.066 68.868 0.089 0.000 1.220 55 T HN 0.356 nan 8.240 nan 0.000 0.552 56 K N 0.708 121.203 120.400 0.159 0.000 2.108 56 K HA 0.238 4.558 4.320 0.001 0.000 0.204 56 K C 0.603 177.254 176.600 0.085 0.000 1.036 56 K CA 0.809 57.180 56.287 0.140 0.000 0.965 56 K CB -0.202 32.360 32.500 0.103 0.000 0.804 56 K HN 0.760 nan 8.250 nan 0.000 0.454 57 K N 0.982 121.418 120.400 0.060 0.000 2.098 57 K HA 0.210 4.530 4.320 0.001 0.000 0.261 57 K C 0.214 176.835 176.600 0.036 0.000 0.987 57 K CA -0.753 55.560 56.287 0.043 0.000 0.916 57 K CB 0.994 33.512 32.500 0.030 0.000 1.039 57 K HN -0.120 nan 8.250 nan 0.000 0.455 58 M N 0.565 120.185 119.600 0.032 0.000 1.712 58 M HA -0.008 4.473 4.480 0.001 0.000 0.155 58 M C 1.513 177.821 176.300 0.014 0.000 1.239 58 M CA 1.617 56.933 55.300 0.027 0.000 0.705 58 M CB -0.969 31.649 32.600 0.029 0.000 1.049 58 M HN 1.137 nan 8.290 nan 0.000 0.336 59 G N -0.223 108.582 108.800 0.007 0.000 2.230 59 G HA2 -0.321 3.639 3.960 0.001 0.000 0.270 59 G HA3 -0.321 3.639 3.960 0.001 0.000 0.270 59 G C 0.958 175.853 174.900 -0.010 0.000 0.987 59 G CA 1.391 46.490 45.100 -0.001 0.000 0.664 59 G HN 0.769 nan 8.290 nan 0.000 0.539 60 E N -0.337 119.855 120.200 -0.013 0.000 2.022 60 E HA 0.134 4.485 4.350 0.001 0.000 0.190 60 E C 1.306 177.876 176.600 -0.050 0.000 0.973 60 E CA 0.870 57.257 56.400 -0.021 0.000 0.816 60 E CB 0.201 29.896 29.700 -0.008 0.000 0.781 60 E HN 0.443 nan 8.360 nan 0.000 0.456 61 K N -0.319 120.027 120.400 -0.090 0.000 2.395 61 K HA 0.632 4.952 4.320 0.001 0.000 0.247 61 K C -1.802 174.647 176.600 -0.253 0.000 0.973 61 K CA -0.597 55.582 56.287 -0.180 0.000 0.828 61 K CB 2.144 34.500 32.500 -0.240 0.000 1.272 61 K HN 0.086 nan 8.250 nan 0.000 0.439 62 A N 1.927 124.557 122.820 -0.318 0.000 2.515 62 A HA 0.674 4.994 4.320 0.001 0.000 0.296 62 A C -1.974 175.420 177.584 -0.317 0.000 1.094 62 A CA -0.634 51.258 52.037 -0.242 0.000 0.718 62 A CB 0.913 19.876 19.000 -0.061 0.000 1.307 62 A HN 0.676 nan 8.150 nan 0.000 0.408 63 Y N 0.711 121.089 120.300 0.129 0.000 2.477 63 Y HA 0.438 4.990 4.550 0.003 0.000 0.347 63 Y C 0.348 176.382 175.900 0.223 0.000 0.981 63 Y CA -0.919 57.267 58.100 0.142 0.000 1.033 63 Y CB 2.419 40.962 38.460 0.139 0.000 1.245 63 Y HN 0.665 nan 8.280 nan 0.000 0.455 64 K N 1.814 122.396 120.400 0.303 0.000 2.098 64 K HA 0.217 4.537 4.320 0.001 0.000 0.244 64 K C 0.604 177.090 176.600 -0.190 0.000 1.014 64 K CA -0.708 55.671 56.287 0.153 0.000 0.917 64 K CB 1.084 33.621 32.500 0.061 0.000 1.072 64 K HN 0.529 nan 8.250 nan 0.000 0.477 65 L N 1.175 121.957 121.223 -0.735 0.000 2.042 65 L HA -0.170 4.171 4.340 0.001 0.000 0.210 65 L C 1.521 178.108 176.870 -0.470 0.000 1.076 65 L CA 1.967 56.091 54.840 -1.192 0.000 0.749 65 L CB -0.526 40.885 42.059 -1.080 0.000 0.893 65 L HN 0.604 nan 8.230 nan 0.000 0.432 66 E N 0.090 120.131 120.200 -0.265 0.000 2.265 66 E HA -0.163 4.188 4.350 0.001 0.000 0.196 66 E C 2.081 178.618 176.600 -0.106 0.000 0.996 66 E CA 1.314 57.628 56.400 -0.143 0.000 0.832 66 E CB -0.146 29.503 29.700 -0.084 0.000 0.756 66 E HN 0.676 nan 8.360 nan 0.000 0.491 67 E N -0.282 119.860 120.200 -0.097 0.000 2.170 67 E HA 0.023 4.373 4.350 0.001 0.000 0.191 67 E C 1.860 178.341 176.600 -0.197 0.000 0.981 67 E CA 0.295 56.636 56.400 -0.098 0.000 0.830 67 E CB 0.076 29.778 29.700 0.003 0.000 0.775 67 E HN 0.253 nan 8.360 nan 0.000 0.470 68 I N 1.105 121.563 120.570 -0.187 0.000 2.439 68 I HA -0.226 3.945 4.170 0.001 0.000 0.251 68 I C 2.149 178.222 176.117 -0.072 0.000 1.139 68 I CA 0.580 61.784 61.300 -0.161 0.000 1.438 68 I CB 0.030 37.991 38.000 -0.064 0.000 1.085 68 I HN 0.119 nan 8.210 nan 0.000 0.427 69 L N 1.366 122.544 121.223 -0.075 0.000 1.971 69 L HA -0.184 4.156 4.340 0.001 0.000 0.215 69 L C -0.168 176.737 176.870 0.057 0.000 1.072 69 L CA 1.854 56.703 54.840 0.015 0.000 0.758 69 L CB -2.185 39.862 42.059 -0.021 0.000 0.889 69 L HN 0.223 nan 8.230 nan 0.000 0.433 70 P HA -0.184 nan 4.420 nan 0.000 0.218 70 P C 1.803 179.099 177.300 -0.007 0.000 1.149 70 P CA 1.646 64.737 63.100 -0.016 0.000 0.817 70 P CB -0.015 31.660 31.700 -0.042 0.000 0.785 71 I N -1.654 118.905 120.570 -0.019 0.000 2.315 71 I HA -0.239 3.932 4.170 0.001 0.000 0.248 71 I C 2.739 178.915 176.117 0.098 0.000 1.117 71 I CA 1.263 62.575 61.300 0.021 0.000 1.404 71 I CB -0.726 37.233 38.000 -0.067 0.000 1.071 71 I HN -0.106 nan 8.210 nan 0.000 0.419 72 Y N 2.473 122.752 120.300 -0.036 0.000 2.145 72 Y HA -0.301 4.249 4.550 0.001 0.000 0.286 72 Y C 2.511 178.405 175.900 -0.010 0.000 1.145 72 Y CA 2.108 60.191 58.100 -0.028 0.000 1.148 72 Y CB -0.465 37.975 38.460 -0.034 0.000 0.981 72 Y HN 0.355 nan 8.280 nan 0.000 0.507 73 E N -0.872 119.198 120.200 -0.216 0.000 2.216 73 E HA -0.137 4.213 4.350 0.001 0.000 0.192 73 E C 1.644 178.148 176.600 -0.159 0.000 0.988 73 E CA 1.058 57.270 56.400 -0.315 0.000 0.834 73 E CB -0.299 29.294 29.700 -0.180 0.000 0.772 73 E HN 0.451 nan 8.360 nan 0.000 0.479 74 E N 1.117 121.288 120.200 -0.048 0.000 2.017 74 E HA -0.204 4.147 4.350 0.001 0.000 0.193 74 E C 2.016 178.658 176.600 0.069 0.000 0.997 74 E CA 1.350 57.766 56.400 0.028 0.000 0.804 74 E CB -0.485 29.257 29.700 0.069 0.000 0.757 74 E HN 0.278 nan 8.360 nan 0.000 0.448 75 M N 1.741 121.388 119.600 0.077 0.000 2.113 75 M HA -0.182 4.298 4.480 0.001 0.000 0.255 75 M C 1.895 178.125 176.300 -0.116 0.000 1.073 75 M CA 2.185 57.425 55.300 -0.099 0.000 1.091 75 M CB -0.584 31.929 32.600 -0.145 0.000 1.309 75 M HN 0.045 nan 8.290 nan 0.000 0.407 76 S N -1.448 114.145 115.700 -0.178 0.000 2.803 76 S HA 0.056 4.526 4.470 0.001 0.000 0.226 76 S C 1.643 176.168 174.600 -0.125 0.000 0.962 76 S CA 0.611 58.698 58.200 -0.189 0.000 0.968 76 S CB -0.583 62.407 63.200 -0.350 0.000 0.786 76 S HN 0.486 nan 8.310 nan 0.000 0.527 77 S N 1.060 116.713 115.700 -0.079 0.000 2.439 77 S HA 0.166 4.636 4.470 0.001 0.000 0.224 77 S C 0.884 175.463 174.600 -0.035 0.000 1.029 77 S CA 0.138 58.309 58.200 -0.049 0.000 0.946 77 S CB -0.110 63.076 63.200 -0.022 0.000 0.797 77 S HN 0.610 nan 8.310 nan 0.000 0.504 78 K N 2.143 122.524 120.400 -0.031 0.000 2.436 78 K HA 0.006 4.326 4.320 0.001 0.000 0.275 78 K C -0.047 176.532 176.600 -0.035 0.000 0.999 78 K CA 0.545 56.816 56.287 -0.027 0.000 0.980 78 K CB 0.407 32.889 32.500 -0.029 0.000 0.919 78 K HN -0.071 nan 8.250 nan 0.000 0.484 79 D N 1.401 121.782 120.400 -0.032 0.000 2.454 79 D HA -0.030 4.611 4.640 0.001 0.000 0.219 79 D C -0.112 176.162 176.300 -0.043 0.000 1.081 79 D CA 0.494 54.472 54.000 -0.036 0.000 0.867 79 D CB 0.521 41.301 40.800 -0.032 0.000 1.054 79 D HN 0.568 nan 8.370 nan 0.000 0.500 80 T N 0.434 114.962 114.554 -0.044 0.000 4.104 80 T HA 0.332 4.683 4.350 0.001 0.000 0.285 80 T C 1.183 175.850 174.700 -0.056 0.000 1.346 80 T CA -0.168 61.897 62.100 -0.059 0.000 1.158 80 T CB -0.280 68.556 68.868 -0.054 0.000 1.290 80 T HN 0.081 nan 8.240 nan 0.000 0.975 81 G N 1.774 110.541 108.800 -0.055 0.000 2.796 81 G HA2 0.327 4.287 3.960 0.001 0.000 0.210 81 G HA3 0.327 4.287 3.960 0.001 0.000 0.210 81 G C 0.072 174.945 174.900 -0.045 0.000 1.146 81 G CA 0.116 45.197 45.100 -0.031 0.000 0.779 81 G HN 0.733 nan 8.290 nan 0.000 0.535 82 T N -1.092 113.379 114.554 -0.137 0.000 0.559 82 T HA 0.232 4.582 4.350 0.001 0.000 0.772 82 T C -0.280 174.189 174.700 -0.385 0.000 0.992 82 T CA -0.439 61.448 62.100 -0.355 0.000 4.067 82 T CB -1.217 67.298 68.868 -0.587 0.000 2.298 82 T HN 1.141 nan 8.240 nan 0.000 0.397 83 A N 2.026 124.577 122.820 -0.448 0.000 2.281 83 A HA 0.972 5.292 4.320 0.001 0.000 0.329 83 A C 1.531 178.964 177.584 -0.251 0.000 1.122 83 A CA 0.068 51.954 52.037 -0.252 0.000 0.850 83 A CB 0.795 19.708 19.000 -0.145 0.000 1.207 83 A HN 1.860 nan 8.150 nan 0.000 0.495 84 A N 0.542 123.369 122.820 0.013 0.000 1.883 84 A HA -0.179 4.141 4.320 0.001 0.000 0.217 84 A C 1.509 179.151 177.584 0.097 0.000 1.186 84 A CA 2.414 54.550 52.037 0.166 0.000 0.624 84 A CB -1.043 18.042 19.000 0.141 0.000 0.822 84 A HN 0.848 nan 8.150 nan 0.000 0.444 85 D N 0.167 120.578 120.400 0.019 0.000 2.177 85 D HA -0.244 4.396 4.640 0.001 0.000 0.189 85 D C 1.651 177.936 176.300 -0.025 0.000 1.002 85 D CA 1.945 55.949 54.000 0.006 0.000 0.845 85 D CB -0.929 39.857 40.800 -0.023 0.000 0.960 85 D HN 0.647 nan 8.370 nan 0.000 0.447 86 E N -0.404 119.711 120.200 -0.142 0.000 2.085 86 E HA -0.108 4.242 4.350 0.001 0.000 0.194 86 E C 2.132 178.661 176.600 -0.118 0.000 0.994 86 E CA 0.808 57.092 56.400 -0.193 0.000 0.801 86 E CB -0.352 29.137 29.700 -0.351 0.000 0.743 86 E HN 0.365 nan 8.360 nan 0.000 0.453 87 F N -0.646 119.301 119.950 -0.005 0.000 2.216 87 F HA -0.195 4.332 4.527 0.001 0.000 0.300 87 F C 2.278 178.098 175.800 0.033 0.000 1.085 87 F CA 0.139 58.116 58.000 -0.039 0.000 1.326 87 F CB -0.056 38.987 39.000 0.072 0.000 1.027 87 F HN 0.101 nan 8.300 nan 0.000 0.497 88 M N 0.223 120.006 119.600 0.305 0.000 2.156 88 M HA -0.140 4.341 4.480 0.001 0.000 0.264 88 M C 2.055 178.459 176.300 0.173 0.000 1.067 88 M CA 1.610 57.100 55.300 0.316 0.000 1.131 88 M CB -0.387 32.367 32.600 0.258 0.000 1.368 88 M HN -0.151 nan 8.290 nan 0.000 0.416 89 E N -0.233 120.014 120.200 0.078 0.000 2.153 89 E HA -0.093 4.257 4.350 0.001 0.000 0.194 89 E C 2.024 178.601 176.600 -0.038 0.000 0.988 89 E CA 1.346 57.757 56.400 0.018 0.000 0.811 89 E CB -0.551 29.141 29.700 -0.013 0.000 0.746 89 E HN 0.559 nan 8.360 nan 0.000 0.466 90 A N 0.306 123.087 122.820 -0.065 0.000 1.897 90 A HA -0.063 4.257 4.320 0.001 0.000 0.215 90 A C 2.086 179.572 177.584 -0.164 0.000 1.181 90 A CA 0.705 52.652 52.037 -0.150 0.000 0.620 90 A CB -0.828 18.069 19.000 -0.172 0.000 0.821 90 A HN 0.173 nan 8.150 nan 0.000 0.443 91 F N 0.593 120.508 119.950 -0.059 0.000 2.134 91 F HA -0.172 4.356 4.527 0.001 0.000 0.299 91 F C 2.331 177.930 175.800 -0.335 0.000 1.097 91 F CA 1.567 59.417 58.000 -0.250 0.000 1.264 91 F CB -0.048 38.505 39.000 -0.744 0.000 1.001 91 F HN 0.127 nan 8.300 nan 0.000 0.479 92 K N -0.670 119.668 120.400 -0.104 0.000 2.211 92 K HA -0.192 4.129 4.320 0.001 0.000 0.204 92 K C 2.074 178.632 176.600 -0.069 0.000 1.047 92 K CA 1.562 57.829 56.287 -0.034 0.000 0.935 92 K CB -0.615 31.916 32.500 0.052 0.000 0.728 92 K HN 0.189 nan 8.250 nan 0.000 0.452 93 T N 0.167 114.605 114.554 -0.193 0.000 2.803 93 T HA -0.131 4.219 4.350 0.001 0.000 0.269 93 T C 1.244 175.700 174.700 -0.407 0.000 1.052 93 T CA 1.278 63.158 62.100 -0.368 0.000 1.136 93 T CB -0.128 68.358 68.868 -0.636 0.000 0.864 93 T HN 0.202 nan 8.240 nan 0.000 0.467 94 F N 0.139 120.077 119.950 -0.021 0.000 2.746 94 F HA 0.321 4.848 4.527 0.001 0.000 0.297 94 F C 0.913 176.728 175.800 0.025 0.000 1.113 94 F CA -0.590 57.414 58.000 0.007 0.000 1.367 94 F CB 0.288 39.304 39.000 0.026 0.000 1.111 94 F HN 0.002 nan 8.300 nan 0.000 0.590 95 D N 1.476 121.974 120.400 0.163 0.000 2.441 95 D HA 0.033 4.673 4.640 0.001 0.000 0.243 95 D C 1.361 177.745 176.300 0.140 0.000 1.257 95 D CA 0.207 54.320 54.000 0.188 0.000 1.027 95 D CB 0.272 41.220 40.800 0.246 0.000 1.084 95 D HN 0.213 nan 8.370 nan 0.000 0.514 96 R N 1.979 122.558 120.500 0.131 0.000 2.096 96 R HA -0.143 4.197 4.340 0.001 0.000 0.240 96 R C 1.124 177.470 176.300 0.077 0.000 1.139 96 R CA 1.226 57.381 56.100 0.092 0.000 0.952 96 R CB 0.078 30.429 30.300 0.085 0.000 0.854 96 R HN 0.498 nan 8.270 nan 0.000 0.436 97 E N -0.593 119.658 120.200 0.086 0.000 2.474 97 E HA 0.100 4.450 4.350 0.001 0.000 0.195 97 E C 0.524 177.168 176.600 0.074 0.000 1.039 97 E CA 0.319 56.760 56.400 0.068 0.000 0.881 97 E CB 0.945 30.679 29.700 0.057 0.000 0.970 97 E HN 0.514 nan 8.360 nan 0.000 0.486 98 G N 2.369 111.230 108.800 0.102 0.000 2.249 98 G HA2 -0.293 3.668 3.960 0.001 0.000 0.273 98 G HA3 -0.293 3.668 3.960 0.001 0.000 0.273 98 G C 0.834 175.788 174.900 0.091 0.000 1.036 98 G CA 0.386 45.550 45.100 0.107 0.000 0.824 98 G HN 0.166 nan 8.290 nan 0.000 0.504 99 Q N -1.238 118.615 119.800 0.088 0.000 2.396 99 Q HA 0.314 4.654 4.340 0.001 0.000 0.220 99 Q C 2.026 178.018 176.000 -0.014 0.000 0.900 99 Q CA 1.529 57.353 55.803 0.036 0.000 0.925 99 Q CB 0.630 29.380 28.738 0.021 0.000 1.065 99 Q HN 1.633 nan 8.270 nan 0.000 0.535 100 G N 0.560 109.370 108.800 0.017 0.000 2.154 100 G HA2 -0.171 3.790 3.960 0.001 0.000 0.186 100 G HA3 -0.171 3.790 3.960 0.001 0.000 0.186 100 G C -0.221 174.423 174.900 -0.426 0.000 1.000 100 G CA -0.202 44.678 45.100 -0.368 0.000 0.664 100 G HN 0.176 nan 8.290 nan 0.000 0.513 101 L N 0.504 121.727 121.223 0.000 0.000 2.334 101 L HA 0.845 5.185 4.340 0.001 0.000 0.276 101 L C 0.201 177.194 176.870 0.205 0.000 1.014 101 L CA -1.166 53.702 54.840 0.047 0.000 0.815 101 L CB 1.852 43.923 42.059 0.020 0.000 1.268 101 L HN 0.083 nan 8.230 nan 0.000 0.428 102 I N 1.035 121.714 120.570 0.182 0.000 2.692 102 I HA 0.158 4.328 4.170 0.001 0.000 0.293 102 I C -0.086 176.078 176.117 0.077 0.000 1.200 102 I CA -0.570 60.828 61.300 0.163 0.000 1.036 102 I CB 2.468 40.591 38.000 0.206 0.000 1.258 102 I HN 0.577 nan 8.210 nan 0.000 0.421 103 S N 3.034 118.762 115.700 0.046 0.000 2.546 103 S HA -0.002 4.468 4.470 0.001 0.000 0.290 103 S C 1.293 175.880 174.600 -0.021 0.000 1.290 103 S CA 0.235 58.437 58.200 0.003 0.000 1.069 103 S CB 0.889 64.086 63.200 -0.004 0.000 0.846 103 S HN 0.792 nan 8.310 nan 0.000 0.495 104 S N 3.832 119.492 115.700 -0.066 0.000 2.515 104 S HA 0.017 4.488 4.470 0.001 0.000 0.231 104 S C 1.861 176.372 174.600 -0.147 0.000 0.987 104 S CA 0.436 58.554 58.200 -0.137 0.000 0.936 104 S CB -0.663 62.358 63.200 -0.299 0.000 0.766 104 S HN 1.054 nan 8.310 nan 0.000 0.528 105 A N 1.810 124.566 122.820 -0.105 0.000 1.897 105 A HA -0.000 4.320 4.320 0.001 0.000 0.215 105 A C 2.213 179.750 177.584 -0.079 0.000 1.181 105 A CA 1.259 53.241 52.037 -0.092 0.000 0.620 105 A CB -0.515 18.445 19.000 -0.068 0.000 0.821 105 A HN 0.601 nan 8.150 nan 0.000 0.443 106 E N -0.194 119.963 120.200 -0.072 0.000 2.046 106 E HA -0.097 4.253 4.350 0.001 0.000 0.190 106 E C 1.975 178.485 176.600 -0.150 0.000 0.982 106 E CA 1.096 57.432 56.400 -0.107 0.000 0.800 106 E CB -0.264 29.382 29.700 -0.091 0.000 0.756 106 E HN 0.680 nan 8.360 nan 0.000 0.449 107 I N 0.923 121.445 120.570 -0.079 0.000 2.118 107 I HA -0.321 3.850 4.170 0.001 0.000 0.241 107 I C 2.437 178.561 176.117 0.010 0.000 1.070 107 I CA 1.354 62.648 61.300 -0.010 0.000 1.327 107 I CB -0.519 37.568 38.000 0.144 0.000 1.034 107 I HN 0.037 nan 8.210 nan 0.000 0.405 108 R N 0.628 121.139 120.500 0.018 0.000 2.159 108 R HA -0.145 4.195 4.340 0.001 0.000 0.237 108 R C 2.167 178.452 176.300 -0.025 0.000 1.131 108 R CA 1.121 57.231 56.100 0.017 0.000 0.982 108 R CB -0.463 29.806 30.300 -0.051 0.000 0.868 108 R HN 0.463 nan 8.270 nan 0.000 0.453 109 N N 0.349 119.011 118.700 -0.064 0.000 2.135 109 N HA -0.099 4.641 4.740 0.001 0.000 0.186 109 N C 1.828 177.290 175.510 -0.081 0.000 1.027 109 N CA 1.059 54.068 53.050 -0.069 0.000 0.849 109 N CB 0.040 38.477 38.487 -0.083 0.000 1.002 109 N HN -0.024 nan 8.380 nan 0.000 0.425 110 V N 2.475 122.298 119.914 -0.152 0.000 2.231 110 V HA -0.242 3.879 4.120 0.001 0.000 0.248 110 V C 2.511 178.573 176.094 -0.054 0.000 1.054 110 V CA 1.414 63.615 62.300 -0.165 0.000 1.015 110 V CB -0.669 30.963 31.823 -0.318 0.000 0.638 110 V HN 0.301 nan 8.190 nan 0.000 0.444 111 L N -0.701 120.509 121.223 -0.021 0.000 2.187 111 L HA -0.213 4.127 4.340 0.001 0.000 0.213 111 L C 2.347 179.223 176.870 0.011 0.000 1.100 111 L CA 1.733 56.581 54.840 0.013 0.000 0.765 111 L CB -0.579 41.509 42.059 0.049 0.000 0.904 111 L HN 0.386 nan 8.230 nan 0.000 0.437 112 K N -1.700 118.702 120.400 0.003 0.000 2.354 112 K HA 0.113 4.434 4.320 0.001 0.000 0.194 112 K C 1.827 178.428 176.600 0.002 0.000 1.045 112 K CA 0.190 56.480 56.287 0.004 0.000 1.026 112 K CB 0.371 32.870 32.500 -0.001 0.000 0.866 112 K HN 0.091 nan 8.250 nan 0.000 0.530 113 M N 0.287 119.885 119.600 -0.003 0.000 2.657 113 M HA 0.222 4.703 4.480 0.001 0.000 0.262 113 M C 0.957 177.265 176.300 0.014 0.000 1.213 113 M CA 0.726 56.028 55.300 0.003 0.000 1.182 113 M CB -0.084 32.514 32.600 -0.003 0.000 1.303 113 M HN -0.023 nan 8.290 nan 0.000 0.501 114 L N -1.183 120.050 121.223 0.016 0.000 2.569 114 L HA 0.607 4.947 4.340 0.001 0.000 0.247 114 L C 1.529 178.418 176.870 0.032 0.000 1.135 114 L CA -0.247 54.613 54.840 0.033 0.000 0.812 114 L CB -0.386 41.708 42.059 0.057 0.000 1.431 114 L HN 0.469 nan 8.230 nan 0.000 0.499 115 G N 0.486 109.309 108.800 0.038 0.000 2.568 115 G HA2 -0.310 3.651 3.960 0.001 0.000 0.334 115 G HA3 -0.310 3.651 3.960 0.001 0.000 0.334 115 G C -0.051 174.870 174.900 0.034 0.000 1.348 115 G CA 0.104 45.226 45.100 0.036 0.000 0.949 115 G HN 0.753 nan 8.290 nan 0.000 0.532 116 E N 2.296 122.518 120.200 0.037 0.000 1.814 116 E HA 0.197 4.547 4.350 0.001 0.000 0.264 116 E C 0.775 177.395 176.600 0.034 0.000 1.179 116 E CA -0.450 55.974 56.400 0.040 0.000 0.972 116 E CB 0.117 29.846 29.700 0.049 0.000 1.077 116 E HN 0.439 nan 8.360 nan 0.000 0.417 117 R N 2.193 122.711 120.500 0.029 0.000 2.503 117 R HA -0.078 4.263 4.340 0.001 0.000 0.271 117 R C 0.219 176.533 176.300 0.024 0.000 0.960 117 R CA 0.754 56.868 56.100 0.023 0.000 1.104 117 R CB 0.053 30.365 30.300 0.020 0.000 0.879 117 R HN 0.460 nan 8.270 nan 0.000 0.420 118 I N 0.818 121.400 120.570 0.020 0.000 2.648 118 I HA 0.136 4.307 4.170 0.001 0.000 0.304 118 I C 0.648 176.775 176.117 0.016 0.000 1.009 118 I CA -0.845 60.468 61.300 0.020 0.000 1.114 118 I CB 2.265 40.278 38.000 0.020 0.000 1.293 118 I HN 0.517 nan 8.210 nan 0.000 0.449 119 T N 2.730 117.293 114.554 0.015 0.000 2.913 119 T HA 0.004 4.354 4.350 0.001 0.000 0.297 119 T C 0.988 175.690 174.700 0.003 0.000 1.029 119 T CA -0.151 61.954 62.100 0.009 0.000 1.104 119 T CB 1.206 70.079 68.868 0.009 0.000 0.964 119 T HN 0.628 nan 8.240 nan 0.000 0.532 120 E N 2.055 122.253 120.200 -0.003 0.000 2.070 120 E HA -0.209 4.142 4.350 0.001 0.000 0.197 120 E C 1.761 178.350 176.600 -0.017 0.000 1.004 120 E CA 1.796 58.188 56.400 -0.012 0.000 0.805 120 E CB -0.239 29.451 29.700 -0.017 0.000 0.744 120 E HN 0.703 nan 8.360 nan 0.000 0.451 121 D N -0.252 120.137 120.400 -0.018 0.000 2.104 121 D HA -0.193 4.448 4.640 0.001 0.000 0.194 121 D C 1.874 178.151 176.300 -0.038 0.000 0.994 121 D CA 1.384 55.366 54.000 -0.030 0.000 0.830 121 D CB -0.088 40.700 40.800 -0.020 0.000 0.959 121 D HN 0.376 nan 8.370 nan 0.000 0.452 122 Q N -0.463 119.327 119.800 -0.016 0.000 2.181 122 Q HA -0.129 4.211 4.340 0.001 0.000 0.205 122 Q C 2.619 178.612 176.000 -0.012 0.000 0.980 122 Q CA 1.160 56.956 55.803 -0.012 0.000 0.862 122 Q CB -0.099 28.644 28.738 0.008 0.000 0.905 122 Q HN 0.372 nan 8.270 nan 0.000 0.429 123 C N 0.698 120.008 119.300 0.017 0.000 2.457 123 C HA -0.047 4.414 4.460 0.001 0.000 0.278 123 C C 2.263 177.331 174.990 0.129 0.000 1.309 123 C CA 0.328 59.401 59.018 0.092 0.000 1.735 123 C CB -0.872 26.927 27.740 0.097 0.000 1.992 123 C HN 0.549 nan 8.230 nan 0.000 0.493 124 N N 1.268 119.973 118.700 0.009 0.000 2.106 124 N HA -0.102 4.638 4.740 0.001 0.000 0.188 124 N C 1.199 176.622 175.510 -0.145 0.000 1.029 124 N CA 1.362 54.389 53.050 -0.038 0.000 0.848 124 N CB -0.586 37.851 38.487 -0.084 0.000 1.007 124 N HN 0.508 nan 8.380 nan 0.000 0.423 125 D N 1.250 121.489 120.400 -0.269 0.000 2.106 125 D HA -0.136 4.505 4.640 0.001 0.000 0.191 125 D C 1.943 177.857 176.300 -0.644 0.000 0.997 125 D CA 0.614 54.215 54.000 -0.666 0.000 0.834 125 D CB -0.392 40.122 40.800 -0.476 0.000 0.956 125 D HN 0.142 nan 8.370 nan 0.000 0.448 126 I N -0.287 120.148 120.570 -0.226 0.000 2.493 126 I HA -0.173 3.997 4.170 0.001 0.000 0.254 126 I C 1.845 177.859 176.117 -0.170 0.000 1.160 126 I CA 0.885 62.109 61.300 -0.128 0.000 1.445 126 I CB -0.243 37.683 38.000 -0.124 0.000 1.086 126 I HN -0.104 nan 8.210 nan 0.000 0.433 127 F N -0.079 119.789 119.950 -0.138 0.000 2.234 127 F HA -0.151 4.376 4.527 0.000 0.000 0.296 127 F C 2.459 178.202 175.800 -0.095 0.000 1.089 127 F CA 1.704 59.645 58.000 -0.098 0.000 1.343 127 F CB -0.602 38.341 39.000 -0.096 0.000 1.040 127 F HN -0.044 nan 8.300 nan 0.000 0.498 128 T N -0.012 114.542 114.554 -0.000 0.000 2.737 128 T HA -0.155 4.196 4.350 0.001 0.000 0.265 128 T C 1.895 176.648 174.700 0.088 0.000 1.038 128 T CA 1.310 63.390 62.100 -0.033 0.000 1.144 128 T CB -0.684 68.066 68.868 -0.197 0.000 0.866 128 T HN 0.178 nan 8.240 nan 0.000 0.434 129 F N 0.725 120.663 119.950 -0.020 0.000 2.171 129 F HA -0.112 4.416 4.527 0.000 0.000 0.300 129 F C 2.359 178.110 175.800 -0.081 0.000 1.090 129 F CA 0.131 58.093 58.000 -0.064 0.000 1.293 129 F CB -0.321 38.626 39.000 -0.088 0.000 1.013 129 F HN 0.201 nan 8.300 nan 0.000 0.486 130 C N -0.451 118.906 119.300 0.095 0.000 2.626 130 C HA 0.056 4.516 4.460 0.001 0.000 0.266 130 C C 0.367 175.362 174.990 0.009 0.000 1.317 130 C CA -0.487 58.533 59.018 0.002 0.000 1.716 130 C CB -1.697 25.990 27.740 -0.089 0.000 1.819 130 C HN 0.516 nan 8.230 nan 0.000 0.578 131 D N 0.768 121.197 120.400 0.049 0.000 2.904 131 D HA -0.195 4.445 4.640 0.001 0.000 0.231 131 D C -0.594 175.732 176.300 0.044 0.000 1.185 131 D CA 0.509 54.538 54.000 0.050 0.000 0.783 131 D CB -0.982 39.839 40.800 0.035 0.000 0.961 131 D HN 0.546 nan 8.370 nan 0.000 0.409 132 I N 2.804 123.426 120.570 0.086 0.000 2.390 132 I HA 0.313 4.483 4.170 0.001 0.000 0.283 132 I C 0.611 176.824 176.117 0.161 0.000 1.016 132 I CA -0.888 60.478 61.300 0.110 0.000 1.151 132 I CB 0.950 38.999 38.000 0.082 0.000 1.293 132 I HN -0.058 nan 8.210 nan 0.000 0.458 133 R N 5.187 125.733 120.500 0.076 0.000 2.500 133 R HA 0.429 4.769 4.340 0.001 0.000 0.277 133 R C -0.169 176.143 176.300 0.020 0.000 1.026 133 R CA -0.631 55.492 56.100 0.039 0.000 1.058 133 R CB 1.134 31.443 30.300 0.015 0.000 1.078 133 R HN 0.651 nan 8.270 nan 0.000 0.509 134 E N 0.531 120.722 120.200 -0.015 0.000 2.207 134 E HA 0.325 4.675 4.350 0.001 0.000 0.270 134 E C -0.959 175.625 176.600 -0.027 0.000 0.927 134 E CA -0.826 55.556 56.400 -0.030 0.000 0.799 134 E CB 1.881 31.539 29.700 -0.069 0.000 1.172 134 E HN 0.350 nan 8.360 nan 0.000 0.404 135 D N 2.301 122.688 120.400 -0.022 0.000 2.384 135 D HA 0.194 4.835 4.640 0.001 0.000 0.250 135 D C 1.595 177.882 176.300 -0.021 0.000 1.029 135 D CA -0.746 53.242 54.000 -0.020 0.000 0.990 135 D CB 1.364 42.155 40.800 -0.015 0.000 1.175 135 D HN 0.679 nan 8.370 nan 0.000 0.532 136 I N 0.290 120.849 120.570 -0.018 0.000 3.052 136 I HA -0.383 3.788 4.170 0.001 0.000 0.209 136 I C 0.783 176.889 176.117 -0.019 0.000 0.835 136 I CA 1.898 63.187 61.300 -0.017 0.000 1.156 136 I CB -0.253 37.739 38.000 -0.013 0.000 0.899 136 I HN 0.424 nan 8.210 nan 0.000 0.353 137 D N -0.806 119.585 120.400 -0.015 0.000 3.244 137 D HA 0.177 4.818 4.640 0.001 0.000 0.292 137 D C 0.141 176.437 176.300 -0.008 0.000 1.652 137 D CA 0.366 54.358 54.000 -0.013 0.000 0.803 137 D CB 0.224 41.019 40.800 -0.010 0.000 1.390 137 D HN 0.254 nan 8.370 nan 0.000 0.528 138 G N 0.975 109.768 108.800 -0.011 0.000 4.699 138 G HA2 0.128 4.089 3.960 0.001 0.000 0.308 138 G HA3 0.128 4.089 3.960 0.001 0.000 0.308 138 G C 0.967 175.859 174.900 -0.012 0.000 1.399 138 G CA -0.415 44.679 45.100 -0.010 0.000 1.221 138 G HN -0.013 nan 8.290 nan 0.000 0.596 139 N N 0.353 119.047 118.700 -0.009 0.000 2.481 139 N HA -0.190 4.550 4.740 0.001 0.000 0.199 139 N C 0.540 176.047 175.510 -0.005 0.000 1.105 139 N CA 0.722 53.766 53.050 -0.010 0.000 0.657 139 N CB 0.094 38.584 38.487 0.003 0.000 0.843 139 N HN 0.121 nan 8.380 nan 0.000 0.299 140 I N 1.186 121.763 120.570 0.012 0.000 2.359 140 I HA 0.159 4.329 4.170 0.001 0.000 0.294 140 I C 0.133 176.243 176.117 -0.011 0.000 0.987 140 I CA -0.311 61.010 61.300 0.034 0.000 1.225 140 I CB 1.189 39.255 38.000 0.111 0.000 1.366 140 I HN 0.234 nan 8.210 nan 0.000 0.466 141 K N 6.151 126.512 120.400 -0.065 0.000 2.310 141 K HA 0.102 4.422 4.320 0.001 0.000 0.290 141 K C 0.545 177.013 176.600 -0.220 0.000 1.077 141 K CA -0.297 55.875 56.287 -0.191 0.000 0.922 141 K CB 0.267 32.664 32.500 -0.171 0.000 1.057 141 K HN 0.509 nan 8.250 nan 0.000 0.479 142 Y N 0.979 121.148 120.300 -0.219 0.000 2.574 142 Y HA -0.077 4.473 4.550 0.001 0.000 0.294 142 Y C 1.630 177.284 175.900 -0.409 0.000 1.142 142 Y CA 0.638 58.441 58.100 -0.496 0.000 1.314 142 Y CB -0.260 37.693 38.460 -0.845 0.000 0.991 142 Y HN 0.668 nan 8.280 nan 0.000 0.555 143 E N 0.500 120.538 120.200 -0.269 0.000 2.170 143 E HA -0.173 4.178 4.350 0.001 0.000 0.191 143 E C 1.618 178.173 176.600 -0.074 0.000 0.981 143 E CA 0.679 57.033 56.400 -0.076 0.000 0.830 143 E CB -0.111 29.524 29.700 -0.108 0.000 0.775 143 E HN 0.460 nan 8.360 nan 0.000 0.470 144 D N 0.676 121.004 120.400 -0.119 0.000 2.104 144 D HA -0.188 4.453 4.640 0.001 0.000 0.194 144 D C 2.131 178.376 176.300 -0.092 0.000 0.994 144 D CA 0.827 54.775 54.000 -0.086 0.000 0.830 144 D CB -0.028 40.722 40.800 -0.083 0.000 0.959 144 D HN 0.219 nan 8.370 nan 0.000 0.452 145 L N 0.772 121.913 121.223 -0.138 0.000 2.017 145 L HA -0.129 4.212 4.340 0.001 0.000 0.208 145 L C 2.573 179.361 176.870 -0.137 0.000 1.073 145 L CA 1.729 56.452 54.840 -0.196 0.000 0.745 145 L CB -0.716 41.168 42.059 -0.291 0.000 0.894 145 L HN 0.093 nan 8.230 nan 0.000 0.432 146 M N -0.933 118.626 119.600 -0.070 0.000 2.080 146 M HA -0.280 4.201 4.480 0.001 0.000 0.260 146 M C 2.222 178.534 176.300 0.021 0.000 1.068 146 M CA 1.970 57.284 55.300 0.024 0.000 1.109 146 M CB -0.194 32.518 32.600 0.186 0.000 1.342 146 M HN 0.238 nan 8.290 nan 0.000 0.405 147 K N 0.154 120.566 120.400 0.020 0.000 2.026 147 K HA -0.161 4.160 4.320 0.001 0.000 0.208 147 K C 2.003 178.602 176.600 -0.002 0.000 1.048 147 K CA 1.664 57.965 56.287 0.023 0.000 0.929 147 K CB -0.145 32.365 32.500 0.016 0.000 0.713 147 K HN 0.408 nan 8.250 nan 0.000 0.439 148 K N 0.614 120.995 120.400 -0.031 0.000 2.057 148 K HA -0.088 4.232 4.320 0.001 0.000 0.206 148 K C 2.113 178.685 176.600 -0.047 0.000 1.050 148 K CA 0.945 57.207 56.287 -0.041 0.000 0.935 148 K CB -0.139 32.326 32.500 -0.057 0.000 0.715 148 K HN -0.091 nan 8.250 nan 0.000 0.439 149 V N 1.442 121.314 119.914 -0.069 0.000 2.287 149 V HA -0.261 3.859 4.120 0.001 0.000 0.248 149 V C 2.151 178.226 176.094 -0.032 0.000 1.053 149 V CA 1.734 63.989 62.300 -0.074 0.000 1.027 149 V CB -0.282 31.467 31.823 -0.122 0.000 0.646 149 V HN 0.380 nan 8.190 nan 0.000 0.447 150 M N -0.864 118.734 119.600 -0.003 0.000 2.476 150 M HA -0.031 4.450 4.480 0.001 0.000 0.262 150 M C 2.025 178.350 176.300 0.042 0.000 1.079 150 M CA 1.348 56.676 55.300 0.047 0.000 1.104 150 M CB -0.270 32.392 32.600 0.103 0.000 1.409 150 M HN 0.401 nan 8.290 nan 0.000 0.467 151 A N 0.265 123.097 122.820 0.020 0.000 2.072 151 A HA 0.419 4.739 4.320 0.001 0.000 0.216 151 A C 1.224 178.815 177.584 0.013 0.000 1.156 151 A CA 0.947 52.996 52.037 0.020 0.000 0.701 151 A CB -0.463 18.543 19.000 0.009 0.000 0.816 151 A HN 0.522 nan 8.150 nan 0.000 0.458 152 G N -1.097 107.698 108.800 -0.009 0.000 2.699 152 G HA2 -0.083 3.877 3.960 0.001 0.000 0.686 152 G HA3 -0.083 3.877 3.960 0.001 0.000 0.686 152 G C -1.242 173.591 174.900 -0.112 0.000 1.301 152 G CA -0.235 44.848 45.100 -0.029 0.000 0.816 152 G HN 0.154 nan 8.290 nan 0.000 0.595 153 P HA 0.012 nan 4.420 nan 0.000 0.220 153 P C 0.579 177.427 177.300 -0.753 0.000 1.148 153 P CA 1.230 63.997 63.100 -0.555 0.000 0.803 153 P CB 0.044 31.285 31.700 -0.765 0.000 0.782 154 F N 0.189 120.114 119.950 -0.042 0.000 2.334 154 F HA 0.341 4.868 4.527 0.000 0.000 0.343 154 F C -1.147 174.642 175.800 -0.018 0.000 1.136 154 F CA -2.245 55.734 58.000 -0.034 0.000 1.237 154 F CB 0.229 39.210 39.000 -0.032 0.000 1.525 154 F HN -0.118 nan 8.300 nan 0.000 0.528 155 P HA -0.167 nan 4.420 nan 0.000 0.207 155 P C 0.320 177.661 177.300 0.069 0.000 0.926 155 P CA 1.199 64.328 63.100 0.049 0.000 0.982 155 P CB 0.189 31.901 31.700 0.018 0.000 0.686 156 D N 0.000 120.437 120.400 0.061 0.000 6.856 156 D HA 0.000 4.640 4.640 0.001 0.000 0.175 156 D CA 0.000 54.031 54.000 0.051 0.000 0.868 156 D CB 0.000 40.824 40.800 0.039 0.000 0.688 156 D HN 0.000 nan 8.370 nan 0.000 0.683