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 2r2d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGNKLFVLDL GEIRVDENFI IANSTFVTPQ KPTVSSRLID IPVSAYLIQC DATA SEQUENCE TDATVLYDTG CHPECMGTNG RWPAQSQLNA PYIGASECNL PERLRQLGLS DATA SEQUENCE PDDISTVVLS HLHNDHAGCV EYFGKSRLIA HEDEFATAVR YFATGDHSSP DATA SEQUENCE YIVKDIEAWL ATPRNWDLVG RDERERELAP GVNLLNFGTG HASGMLGLAV DATA SEQUENCE RLEKQPGFLL VSDACYTATN YGPPARRAGV LHDTIGYDRT VSHIRQYAES DATA SEQUENCE RSLTVLFGHD REQFASLIKS TDGFYE 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 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 G N 1.402 110.228 108.800 0.044 0.000 2.467 2 G HA2 0.432 4.394 3.960 0.004 0.000 0.257 2 G HA3 0.432 4.394 3.960 0.004 0.000 0.257 2 G C -0.312 174.624 174.900 0.060 0.000 1.227 2 G CA -0.367 44.765 45.100 0.054 0.000 0.835 2 G HN 0.408 nan 8.290 nan 0.000 0.556 3 N N 0.524 119.263 118.700 0.066 0.000 2.458 3 N HA 0.127 4.869 4.740 0.004 0.000 0.258 3 N C -0.037 175.533 175.510 0.100 0.000 1.219 3 N CA 0.557 53.654 53.050 0.079 0.000 0.902 3 N CB 0.923 39.458 38.487 0.080 0.000 1.076 3 N HN 0.417 nan 8.380 nan 0.000 0.455 4 K N 1.285 121.742 120.400 0.095 0.000 2.324 4 K HA 0.434 4.756 4.320 0.004 0.000 0.253 4 K C -0.973 175.673 176.600 0.077 0.000 0.932 4 K CA -0.746 55.574 56.287 0.054 0.000 0.799 4 K CB 2.117 34.514 32.500 -0.171 0.000 1.154 4 K HN 0.218 nan 8.250 nan 0.000 0.425 5 L N 4.696 125.962 121.223 0.070 0.000 2.325 5 L HA 0.529 4.872 4.340 0.004 0.000 0.281 5 L C -1.668 175.227 176.870 0.041 0.000 1.004 5 L CA -0.406 54.523 54.840 0.149 0.000 0.823 5 L CB 0.470 42.640 42.059 0.186 0.000 1.236 5 L HN 0.558 nan 8.230 nan 0.000 0.415 6 F N 4.252 124.336 119.950 0.224 0.000 2.436 6 F HA 0.443 4.973 4.527 0.004 0.000 0.340 6 F C 0.383 176.274 175.800 0.152 0.000 1.113 6 F CA -0.762 57.354 58.000 0.194 0.000 1.022 6 F CB 1.903 40.968 39.000 0.108 0.000 1.128 6 F HN 0.090 nan 8.300 nan 0.000 0.466 7 V N 5.221 125.299 119.914 0.273 0.000 2.364 7 V HA 0.278 4.400 4.120 0.004 0.000 0.272 7 V C -0.001 176.129 176.094 0.059 0.000 1.036 7 V CA -0.670 61.697 62.300 0.113 0.000 0.880 7 V CB 0.951 32.846 31.823 0.120 0.000 0.991 7 V HN 0.516 nan 8.190 nan 0.000 0.460 8 L N 4.236 125.426 121.223 -0.055 0.000 2.257 8 L HA 0.439 4.782 4.340 0.004 0.000 0.290 8 L C 0.149 177.090 176.870 0.118 0.000 1.044 8 L CA -0.431 54.416 54.840 0.012 0.000 0.810 8 L CB 1.048 43.082 42.059 -0.041 0.000 1.193 8 L HN 0.533 nan 8.230 nan 0.000 0.425 9 D N 4.895 125.415 120.400 0.200 0.000 2.352 9 D HA 0.155 4.797 4.640 0.004 0.000 0.245 9 D C 0.320 176.712 176.300 0.152 0.000 1.224 9 D CA 0.035 54.227 54.000 0.319 0.000 0.879 9 D CB 0.964 41.921 40.800 0.261 0.000 1.057 9 D HN 0.443 nan 8.370 nan 0.000 0.491 10 L N 3.445 124.723 121.223 0.093 0.000 2.872 10 L HA 0.369 4.712 4.340 0.004 0.000 0.245 10 L C 1.379 178.357 176.870 0.181 0.000 1.211 10 L CA -0.261 54.625 54.840 0.076 0.000 1.013 10 L CB -0.352 41.709 42.059 0.003 0.000 1.326 10 L HN 0.632 nan 8.230 nan 0.000 0.525 11 G N 1.000 109.889 108.800 0.148 0.000 2.484 11 G HA2 -0.161 3.802 3.960 0.004 0.000 0.225 11 G HA3 -0.161 3.802 3.960 0.004 0.000 0.225 11 G C -0.579 174.335 174.900 0.024 0.000 1.250 11 G CA -0.596 44.561 45.100 0.095 0.000 0.926 11 G HN 0.293 nan 8.290 nan 0.000 0.581 12 E N -1.100 119.025 120.200 -0.125 0.000 2.390 12 E HA 0.639 4.992 4.350 0.004 0.000 0.277 12 E C -0.988 175.545 176.600 -0.112 0.000 0.939 12 E CA -0.801 55.543 56.400 -0.093 0.000 0.769 12 E CB 2.466 32.108 29.700 -0.096 0.000 1.251 12 E HN 0.537 nan 8.360 nan 0.000 0.450 13 I N 1.370 121.923 120.570 -0.028 0.000 2.509 13 I HA 0.413 4.585 4.170 0.004 0.000 0.293 13 I C -0.398 175.700 176.117 -0.032 0.000 1.020 13 I CA -0.739 60.566 61.300 0.008 0.000 1.088 13 I CB 1.985 40.010 38.000 0.042 0.000 1.267 13 I HN 0.218 nan 8.210 nan 0.000 0.430 14 R N 5.263 125.756 120.500 -0.012 0.000 2.294 14 R HA 0.780 5.123 4.340 0.004 0.000 0.319 14 R C -1.624 174.679 176.300 0.004 0.000 0.984 14 R CA -0.357 55.737 56.100 -0.009 0.000 0.861 14 R CB 1.540 31.836 30.300 -0.006 0.000 1.104 14 R HN 0.506 nan 8.270 nan 0.000 0.451 15 V N 3.281 123.202 119.914 0.011 0.000 3.147 15 V HA 0.158 4.280 4.120 0.004 0.000 0.299 15 V C -1.454 174.706 176.094 0.110 0.000 1.302 15 V CA -0.989 61.336 62.300 0.042 0.000 1.015 15 V CB 2.185 33.992 31.823 -0.027 0.000 1.086 15 V HN 0.915 nan 8.190 nan 0.000 0.437 16 D N 3.138 123.671 120.400 0.222 0.000 2.520 16 D HA -0.023 4.619 4.640 0.004 0.000 0.243 16 D C 1.151 177.557 176.300 0.178 0.000 1.160 16 D CA 1.120 55.242 54.000 0.204 0.000 0.877 16 D CB 1.409 42.353 40.800 0.240 0.000 1.150 16 D HN 0.812 nan 8.370 nan 0.000 0.494 17 E N 3.317 123.568 120.200 0.084 0.000 2.187 17 E HA -0.299 4.054 4.350 0.004 0.000 0.199 17 E C 1.043 177.675 176.600 0.053 0.000 1.004 17 E CA 1.068 57.505 56.400 0.062 0.000 0.813 17 E CB 0.178 29.901 29.700 0.038 0.000 0.736 17 E HN 0.416 nan 8.360 nan 0.000 0.468 18 N N -0.502 118.186 118.700 -0.021 0.000 2.381 18 N HA -0.119 4.623 4.740 0.004 0.000 0.182 18 N C 1.134 176.554 175.510 -0.151 0.000 1.025 18 N CA 0.730 53.714 53.050 -0.111 0.000 0.888 18 N CB -0.190 38.166 38.487 -0.218 0.000 0.965 18 N HN 0.215 nan 8.380 nan 0.000 0.438 19 F N 0.462 120.443 119.950 0.052 0.000 2.259 19 F HA 0.026 4.556 4.527 0.005 0.000 0.298 19 F C 1.986 177.882 175.800 0.160 0.000 1.088 19 F CA 0.451 58.499 58.000 0.079 0.000 1.358 19 F CB 0.015 39.039 39.000 0.040 0.000 1.040 19 F HN -0.001 nan 8.300 nan 0.000 0.505 20 I N -0.432 120.300 120.570 0.269 0.000 2.494 20 I HA 0.028 4.200 4.170 0.004 0.000 0.250 20 I C 0.529 176.819 176.117 0.290 0.000 1.112 20 I CA 0.908 62.371 61.300 0.273 0.000 1.438 20 I CB -0.652 37.385 38.000 0.061 0.000 1.111 20 I HN -0.137 nan 8.210 nan 0.000 0.431 21 I N 1.174 121.841 120.570 0.161 0.000 2.420 21 I HA 0.388 4.561 4.170 0.004 0.000 0.282 21 I C 0.270 176.431 176.117 0.074 0.000 1.019 21 I CA -0.521 60.851 61.300 0.120 0.000 1.130 21 I CB 1.493 39.550 38.000 0.093 0.000 1.262 21 I HN -0.060 nan 8.210 nan 0.000 0.454 22 A N 4.507 127.360 122.820 0.054 0.000 2.540 22 A HA 0.146 4.469 4.320 0.004 0.000 0.239 22 A C 0.902 178.502 177.584 0.026 0.000 1.061 22 A CA 0.347 52.391 52.037 0.012 0.000 0.758 22 A CB -0.480 18.514 19.000 -0.011 0.000 0.991 22 A HN 0.984 nan 8.150 nan 0.000 0.502 23 N N 1.249 119.960 118.700 0.018 0.000 2.693 23 N HA -0.216 4.527 4.740 0.004 0.000 0.249 23 N C 1.014 176.638 175.510 0.191 0.000 1.119 23 N CA 0.761 53.869 53.050 0.096 0.000 0.717 23 N CB -1.357 37.142 38.487 0.020 0.000 1.071 23 N HN 0.576 nan 8.380 nan 0.000 0.555 24 S N -1.009 114.755 115.700 0.106 0.000 2.387 24 S HA -0.133 4.339 4.470 0.004 0.000 0.230 24 S C 1.055 175.693 174.600 0.063 0.000 1.035 24 S CA 1.648 59.896 58.200 0.080 0.000 1.014 24 S CB 0.113 63.339 63.200 0.044 0.000 0.836 24 S HN 0.600 nan 8.310 nan 0.000 0.466 25 T N 0.683 115.282 114.554 0.076 0.000 2.916 25 T HA 0.621 4.973 4.350 0.004 0.000 0.298 25 T C -1.598 173.173 174.700 0.119 0.000 1.031 25 T CA -0.900 61.194 62.100 -0.011 0.000 0.993 25 T CB 0.832 69.675 68.868 -0.043 0.000 1.045 25 T HN 0.202 nan 8.240 nan 0.000 0.454 26 F N 2.332 122.267 119.950 -0.025 0.000 2.693 26 F HA 0.754 5.282 4.527 0.000 0.000 0.309 26 F C -0.752 175.037 175.800 -0.018 0.000 1.129 26 F CA -1.507 56.477 58.000 -0.026 0.000 0.948 26 F CB 0.533 39.517 39.000 -0.027 0.000 1.315 26 F HN 0.445 nan 8.300 nan 0.000 0.447 27 V N -0.023 119.993 119.914 0.170 0.000 2.785 27 V HA 0.926 5.048 4.120 0.004 0.000 0.300 27 V C -0.180 176.007 176.094 0.156 0.000 1.062 27 V CA 0.275 62.618 62.300 0.071 0.000 1.029 27 V CB 0.976 32.832 31.823 0.055 0.000 1.024 27 V HN 1.291 nan 8.190 nan 0.000 0.477 28 T N -0.149 114.449 114.554 0.072 0.000 2.883 28 T HA 0.613 4.965 4.350 0.004 0.000 0.296 28 T C -2.288 172.440 174.700 0.046 0.000 1.117 28 T CA -1.727 60.430 62.100 0.095 0.000 1.006 28 T CB 1.742 70.662 68.868 0.087 0.000 1.191 28 T HN 0.379 nan 8.240 nan 0.000 0.508 29 P HA -0.114 nan 4.420 nan 0.000 0.216 29 P C 1.663 178.972 177.300 0.014 0.000 1.153 29 P CA 1.279 64.394 63.100 0.025 0.000 0.858 29 P CB 0.112 31.826 31.700 0.024 0.000 0.789 30 Q N -0.673 119.134 119.800 0.012 0.000 2.119 30 Q HA -0.090 4.253 4.340 0.004 0.000 0.201 30 Q C 0.405 176.399 176.000 -0.009 0.000 0.972 30 Q CA 1.144 56.947 55.803 0.001 0.000 0.847 30 Q CB -0.056 28.680 28.738 -0.002 0.000 0.903 30 Q HN 0.301 nan 8.270 nan 0.000 0.433 31 K N 0.750 121.140 120.400 -0.016 0.000 2.682 31 K HA 0.187 4.509 4.320 0.004 0.000 0.189 31 K C -2.214 174.373 176.600 -0.023 0.000 1.062 31 K CA -1.122 55.146 56.287 -0.033 0.000 0.997 31 K CB 1.369 33.828 32.500 -0.069 0.000 1.405 31 K HN 0.020 nan 8.250 nan 0.000 0.588 32 P HA -0.062 nan 4.420 nan 0.000 0.249 32 P C 0.579 177.877 177.300 -0.003 0.000 1.229 32 P CA 0.772 63.873 63.100 0.001 0.000 0.788 32 P CB 0.277 31.981 31.700 0.005 0.000 1.072 33 T N -4.406 110.140 114.554 -0.013 0.000 3.084 33 T HA 0.178 4.530 4.350 0.004 0.000 0.270 33 T C 0.524 175.212 174.700 -0.020 0.000 1.008 33 T CA -0.313 61.780 62.100 -0.012 0.000 0.900 33 T CB -0.545 68.317 68.868 -0.010 0.000 1.084 33 T HN -0.179 nan 8.240 nan 0.000 0.538 34 V N 2.174 122.067 119.914 -0.035 0.000 2.872 34 V HA 0.523 4.645 4.120 0.004 0.000 0.307 34 V C 0.118 176.191 176.094 -0.035 0.000 1.072 34 V CA 0.264 62.534 62.300 -0.050 0.000 1.148 34 V CB 1.376 33.144 31.823 -0.093 0.000 0.954 34 V HN 0.630 nan 8.190 nan 0.000 0.490 35 S N 3.706 119.386 115.700 -0.033 0.000 2.549 35 S HA 0.535 5.007 4.470 0.004 0.000 0.280 35 S C -0.327 174.261 174.600 -0.019 0.000 1.109 35 S CA -0.226 57.963 58.200 -0.018 0.000 0.905 35 S CB 1.953 65.147 63.200 -0.009 0.000 1.081 35 S HN 1.039 nan 8.310 nan 0.000 0.477 36 S N 1.474 117.167 115.700 -0.010 0.000 2.640 36 S HA 0.654 5.126 4.470 0.004 0.000 0.262 36 S C -0.189 174.413 174.600 0.003 0.000 1.232 36 S CA -0.539 57.657 58.200 -0.007 0.000 0.988 36 S CB 0.227 63.421 63.200 -0.010 0.000 1.034 36 S HN 0.836 nan 8.310 nan 0.000 0.569 37 R N 0.172 120.679 120.500 0.011 0.000 2.774 37 R HA 0.579 4.922 4.340 0.004 0.000 0.272 37 R C -1.643 174.675 176.300 0.031 0.000 1.000 37 R CA -0.938 55.172 56.100 0.017 0.000 0.906 37 R CB 0.471 30.778 30.300 0.012 0.000 1.227 37 R HN 0.469 nan 8.270 nan 0.000 0.468 38 L N 3.000 124.242 121.223 0.031 0.000 2.326 38 L HA 0.496 4.839 4.340 0.004 0.000 0.278 38 L C 0.270 177.156 176.870 0.027 0.000 1.092 38 L CA -0.703 54.159 54.840 0.037 0.000 0.810 38 L CB 0.962 43.040 42.059 0.032 0.000 1.153 38 L HN 0.582 nan 8.230 nan 0.000 0.439 39 I N -1.966 118.620 120.570 0.026 0.000 2.740 39 I HA 0.575 4.747 4.170 0.004 0.000 0.303 39 I C -1.245 174.874 176.117 0.004 0.000 1.044 39 I CA -0.935 60.376 61.300 0.017 0.000 1.064 39 I CB 2.246 40.258 38.000 0.021 0.000 1.249 39 I HN 0.307 nan 8.210 nan 0.000 0.433 40 D N 5.561 125.964 120.400 0.005 0.000 2.280 40 D HA 0.557 5.199 4.640 0.004 0.000 0.236 40 D C -0.342 175.959 176.300 0.002 0.000 1.082 40 D CA 0.045 54.042 54.000 -0.006 0.000 0.834 40 D CB 2.028 42.826 40.800 -0.003 0.000 1.100 40 D HN 0.658 nan 8.370 nan 0.000 0.486 41 I N -1.090 119.467 120.570 -0.022 0.000 2.530 41 I HA 0.599 4.771 4.170 0.004 0.000 0.297 41 I C -2.760 173.361 176.117 0.006 0.000 1.011 41 I CA -2.691 58.603 61.300 -0.009 0.000 1.107 41 I CB 2.702 40.651 38.000 -0.086 0.000 1.285 41 I HN -0.043 nan 8.210 nan 0.000 0.436 42 P HA 0.117 nan 4.420 nan 0.000 0.271 42 P C -0.591 176.688 177.300 -0.034 0.000 1.216 42 P CA -0.059 62.977 63.100 -0.106 0.000 0.771 42 P CB 1.586 33.084 31.700 -0.338 0.000 0.864 43 V N 3.569 123.440 119.914 -0.072 0.000 2.435 43 V HA 0.487 4.610 4.120 0.004 0.000 0.290 43 V C 0.680 176.653 176.094 -0.202 0.000 1.030 43 V CA -0.016 62.278 62.300 -0.009 0.000 0.881 43 V CB 1.197 33.085 31.823 0.107 0.000 0.983 43 V HN 0.838 nan 8.190 nan 0.000 0.445 44 S N 3.261 118.839 115.700 -0.204 0.000 2.685 44 S HA 1.008 5.480 4.470 0.004 0.000 0.282 44 S C -0.635 173.868 174.600 -0.162 0.000 1.159 44 S CA -0.263 57.785 58.200 -0.252 0.000 0.833 44 S CB 2.392 65.323 63.200 -0.449 0.000 1.151 44 S HN 1.455 nan 8.310 nan 0.000 0.485 45 A N 0.068 122.675 122.820 -0.356 0.000 2.593 45 A HA 0.845 5.168 4.320 0.004 0.000 0.290 45 A C -2.320 174.901 177.584 -0.605 0.000 1.126 45 A CA -0.833 51.070 52.037 -0.223 0.000 0.695 45 A CB 0.972 19.944 19.000 -0.047 0.000 1.290 45 A HN 0.908 nan 8.150 nan 0.000 0.414 46 Y N -0.365 120.052 120.300 0.194 0.000 2.361 46 Y HA 0.535 5.087 4.550 0.004 0.000 0.328 46 Y C -0.498 175.505 175.900 0.171 0.000 1.044 46 Y CA -0.465 57.742 58.100 0.180 0.000 1.085 46 Y CB 2.079 40.620 38.460 0.136 0.000 1.194 46 Y HN 0.644 nan 8.280 nan 0.000 0.438 47 L N 5.428 126.820 121.223 0.283 0.000 2.296 47 L HA 0.612 4.955 4.340 0.004 0.000 0.286 47 L C -1.350 175.714 176.870 0.324 0.000 1.023 47 L CA -0.879 54.100 54.840 0.231 0.000 0.812 47 L CB 0.945 43.082 42.059 0.130 0.000 1.223 47 L HN 0.637 nan 8.230 nan 0.000 0.421 48 I N 4.237 124.944 120.570 0.228 0.000 2.382 48 I HA 0.247 4.419 4.170 0.004 0.000 0.285 48 I C -0.074 176.145 176.117 0.170 0.000 1.007 48 I CA -0.164 61.264 61.300 0.213 0.000 1.142 48 I CB 1.708 39.793 38.000 0.142 0.000 1.289 48 I HN 0.516 nan 8.210 nan 0.000 0.453 49 Q N 5.102 125.033 119.800 0.218 0.000 2.314 49 Q HA 0.502 4.844 4.340 0.004 0.000 0.257 49 Q C -1.158 174.899 176.000 0.095 0.000 0.975 49 Q CA -0.100 55.789 55.803 0.144 0.000 0.933 49 Q CB 0.778 29.637 28.738 0.202 0.000 1.195 49 Q HN 0.783 nan 8.270 nan 0.000 0.426 50 C N 1.297 120.634 119.300 0.062 0.000 2.630 50 C HA 0.420 4.882 4.460 0.004 0.000 0.346 50 C C 1.875 176.883 174.990 0.031 0.000 1.245 50 C CA -0.408 58.637 59.018 0.046 0.000 1.804 50 C CB 1.247 29.011 27.740 0.040 0.000 2.279 50 C HN 0.987 nan 8.230 nan 0.000 0.498 51 T N 0.090 114.660 114.554 0.025 0.000 2.746 51 T HA -0.155 4.198 4.350 0.004 0.000 0.267 51 T C 0.840 175.548 174.700 0.014 0.000 1.039 51 T CA 2.578 64.688 62.100 0.017 0.000 1.142 51 T CB -0.585 68.293 68.868 0.017 0.000 0.866 51 T HN 0.800 nan 8.240 nan 0.000 0.444 52 D N 1.524 121.933 120.400 0.015 0.000 2.317 52 D HA 0.474 5.117 4.640 0.004 0.000 0.211 52 D C 0.758 177.064 176.300 0.010 0.000 0.966 52 D CA 0.794 54.800 54.000 0.011 0.000 0.876 52 D CB 0.062 40.869 40.800 0.011 0.000 0.927 52 D HN 0.654 nan 8.370 nan 0.000 0.519 53 A N -0.503 122.325 122.820 0.013 0.000 2.567 53 A HA 0.586 4.909 4.320 0.004 0.000 0.291 53 A C -1.176 176.419 177.584 0.019 0.000 1.048 53 A CA -0.675 51.369 52.037 0.012 0.000 0.661 53 A CB 0.830 19.836 19.000 0.010 0.000 1.288 53 A HN 0.063 nan 8.150 nan 0.000 0.424 54 T N -0.906 113.656 114.554 0.015 0.000 2.809 54 T HA 0.666 5.018 4.350 0.004 0.000 0.284 54 T C -0.962 173.750 174.700 0.020 0.000 0.992 54 T CA -0.551 61.562 62.100 0.022 0.000 0.957 54 T CB 0.926 69.797 68.868 0.005 0.000 0.942 54 T HN 1.282 nan 8.240 nan 0.000 0.439 55 V N 4.949 124.886 119.914 0.040 0.000 2.448 55 V HA 0.610 4.733 4.120 0.004 0.000 0.295 55 V C -0.467 175.664 176.094 0.062 0.000 1.025 55 V CA -0.932 61.389 62.300 0.036 0.000 0.859 55 V CB 1.394 33.247 31.823 0.049 0.000 0.988 55 V HN 0.943 nan 8.190 nan 0.000 0.431 56 L N 5.456 126.691 121.223 0.020 0.000 2.307 56 L HA 0.571 4.913 4.340 0.004 0.000 0.284 56 L C -1.118 175.807 176.870 0.092 0.000 1.023 56 L CA -0.341 54.526 54.840 0.045 0.000 0.810 56 L CB 1.272 43.295 42.059 -0.059 0.000 1.231 56 L HN 0.649 nan 8.230 nan 0.000 0.423 57 Y N 5.226 125.565 120.300 0.065 0.000 2.342 57 Y HA 0.545 5.097 4.550 0.004 0.000 0.338 57 Y C -0.272 175.709 175.900 0.136 0.000 0.965 57 Y CA -0.109 58.046 58.100 0.093 0.000 1.159 57 Y CB 0.308 38.856 38.460 0.147 0.000 1.157 57 Y HN 0.883 nan 8.280 nan 0.000 0.486 58 D N 1.643 121.872 120.400 -0.286 0.000 10.852 58 D HA -0.206 4.437 4.640 0.004 0.000 0.361 58 D C 0.414 176.677 176.300 -0.061 0.000 3.101 58 D CA 1.661 55.566 54.000 -0.159 0.000 2.575 58 D CB -0.421 40.362 40.800 -0.028 0.000 1.168 58 D HN 0.739 nan 8.370 nan 0.000 0.953 59 T N -2.026 112.507 114.554 -0.034 0.000 3.186 59 T HA 0.530 4.883 4.350 0.004 0.000 0.292 59 T C 0.984 175.679 174.700 -0.008 0.000 0.915 59 T CA 1.121 63.216 62.100 -0.009 0.000 0.902 59 T CB 0.355 69.235 68.868 0.020 0.000 1.192 59 T HN 1.721 nan 8.240 nan 0.000 0.563 60 G N 1.138 109.917 108.800 -0.036 0.000 2.645 60 G HA2 -0.212 3.750 3.960 0.004 0.000 0.239 60 G HA3 -0.212 3.750 3.960 0.004 0.000 0.239 60 G C 0.006 174.897 174.900 -0.015 0.000 1.331 60 G CA -0.506 44.558 45.100 -0.061 0.000 0.890 60 G HN 0.835 nan 8.290 nan 0.000 0.572 61 C N 0.446 119.698 119.300 -0.079 0.000 2.520 61 C HA 0.571 5.033 4.460 0.004 0.000 0.376 61 C C 1.052 176.001 174.990 -0.068 0.000 1.268 61 C CA -0.519 58.467 59.018 -0.053 0.000 2.414 61 C CB 0.693 28.186 27.740 -0.411 0.000 2.521 61 C HN 0.743 nan 8.230 nan 0.000 0.618 62 H N 2.045 121.104 119.070 -0.018 0.000 2.928 62 H HA 0.056 4.614 4.556 0.004 0.000 0.338 62 H C -1.620 173.607 175.328 -0.167 0.000 1.047 62 H CA -0.559 55.493 56.048 0.007 0.000 1.435 62 H CB 0.981 30.798 29.762 0.091 0.000 1.428 62 H HN 0.387 nan 8.280 nan 0.000 0.590 63 P HA -0.130 nan 4.420 nan 0.000 0.217 63 P C -0.024 177.220 177.300 -0.094 0.000 1.148 63 P CA 1.545 64.488 63.100 -0.261 0.000 0.828 63 P CB 0.226 31.778 31.700 -0.246 0.000 0.783 64 E N -1.346 118.964 120.200 0.183 0.000 2.511 64 E HA 0.045 4.398 4.350 0.004 0.000 0.214 64 E C 1.160 177.758 176.600 -0.004 0.000 1.062 64 E CA -0.234 56.244 56.400 0.130 0.000 1.213 64 E CB -0.679 29.134 29.700 0.189 0.000 1.214 64 E HN 0.386 nan 8.360 nan 0.000 0.441 65 C N -0.386 118.780 119.300 -0.222 0.000 2.435 65 C HA 0.074 4.536 4.460 0.004 0.000 0.279 65 C C 1.073 175.752 174.990 -0.519 0.000 1.321 65 C CA -0.120 58.524 59.018 -0.623 0.000 1.752 65 C CB -0.356 26.502 27.740 -1.469 0.000 1.959 65 C HN 0.257 nan 8.230 nan 0.000 0.500 66 M N 1.653 121.049 119.600 -0.341 0.000 2.444 66 M HA 0.602 5.085 4.480 0.004 0.000 0.319 66 M C 0.540 176.799 176.300 -0.068 0.000 1.183 66 M CA 1.162 56.363 55.300 -0.165 0.000 1.032 66 M CB 0.338 32.880 32.600 -0.097 0.000 1.569 66 M HN 0.778 nan 8.290 nan 0.000 0.468 67 G N 0.719 109.503 108.800 -0.026 0.000 2.459 67 G HA2 -0.098 3.864 3.960 0.004 0.000 0.685 67 G HA3 -0.098 3.864 3.960 0.004 0.000 0.685 67 G C 0.183 175.084 174.900 0.001 0.000 1.303 67 G CA -0.334 44.760 45.100 -0.010 0.000 0.907 67 G HN 0.625 nan 8.290 nan 0.000 0.632 68 T N 0.610 115.166 114.554 0.003 0.000 2.699 68 T HA -0.147 4.206 4.350 0.004 0.000 0.268 68 T C 1.817 176.519 174.700 0.003 0.000 1.036 68 T CA 1.913 64.015 62.100 0.004 0.000 1.147 68 T CB -0.210 68.659 68.868 0.002 0.000 0.862 68 T HN 0.539 nan 8.240 nan 0.000 0.446 69 N N 1.161 119.861 118.700 0.001 0.000 2.276 69 N HA 0.187 4.929 4.740 0.004 0.000 0.212 69 N C 0.677 176.184 175.510 -0.004 0.000 1.127 69 N CA -0.070 52.980 53.050 -0.001 0.000 0.834 69 N CB 0.293 38.780 38.487 -0.000 0.000 1.014 69 N HN 0.359 nan 8.380 nan 0.000 0.491 70 G N 0.263 109.061 108.800 -0.004 0.000 2.606 70 G HA2 0.057 4.020 3.960 0.004 0.000 0.252 70 G HA3 0.057 4.020 3.960 0.004 0.000 0.252 70 G C 1.057 175.959 174.900 0.003 0.000 1.206 70 G CA -0.369 44.720 45.100 -0.018 0.000 0.861 70 G HN 0.035 nan 8.290 nan 0.000 0.561 71 R N -0.510 119.978 120.500 -0.020 0.000 2.092 71 R HA -0.030 4.312 4.340 0.004 0.000 0.231 71 R C 0.284 176.738 176.300 0.257 0.000 1.119 71 R CA 0.453 56.581 56.100 0.047 0.000 0.970 71 R CB -0.214 30.069 30.300 -0.028 0.000 0.864 71 R HN 0.531 nan 8.270 nan 0.000 0.440 72 W N 2.382 123.674 121.300 -0.014 0.000 2.238 72 W HA 0.269 4.932 4.660 0.004 0.000 0.321 72 W C -1.858 174.654 176.519 -0.013 0.000 1.293 72 W CA -3.198 54.143 57.345 -0.007 0.000 1.204 72 W CB -0.716 28.741 29.460 -0.005 0.000 1.167 72 W HN -0.060 nan 8.180 nan 0.000 0.553 73 P HA -0.071 nan 4.420 nan 0.000 0.266 73 P C 0.663 178.012 177.300 0.080 0.000 1.186 73 P CA 0.821 63.960 63.100 0.064 0.000 0.767 73 P CB 0.499 32.208 31.700 0.016 0.000 0.820 74 A N 2.925 125.765 122.820 0.033 0.000 1.892 74 A HA -0.300 4.022 4.320 0.004 0.000 0.218 74 A C 2.186 179.795 177.584 0.043 0.000 1.188 74 A CA 2.152 54.212 52.037 0.037 0.000 0.631 74 A CB -1.335 17.670 19.000 0.009 0.000 0.822 74 A HN 0.544 nan 8.150 nan 0.000 0.447 75 Q N 0.104 119.917 119.800 0.021 0.000 2.124 75 Q HA -0.101 4.241 4.340 0.004 0.000 0.202 75 Q C 2.251 178.263 176.000 0.020 0.000 0.977 75 Q CA 2.105 57.919 55.803 0.017 0.000 0.850 75 Q CB -0.457 28.283 28.738 0.003 0.000 0.901 75 Q HN 0.610 nan 8.270 nan 0.000 0.429 76 S N 0.234 115.945 115.700 0.018 0.000 2.368 76 S HA -0.200 4.272 4.470 0.004 0.000 0.225 76 S C 1.790 176.460 174.600 0.116 0.000 1.030 76 S CA 1.363 59.562 58.200 -0.002 0.000 0.999 76 S CB -0.258 62.895 63.200 -0.077 0.000 0.844 76 S HN 0.492 nan 8.310 nan 0.000 0.459 77 Q N 0.528 120.446 119.800 0.197 0.000 2.084 77 Q HA -0.045 4.297 4.340 0.004 0.000 0.202 77 Q C 2.158 178.233 176.000 0.126 0.000 0.978 77 Q CA 1.098 57.033 55.803 0.221 0.000 0.844 77 Q CB -0.400 28.435 28.738 0.162 0.000 0.898 77 Q HN 0.481 nan 8.270 nan 0.000 0.426 78 L N 0.670 121.941 121.223 0.079 0.000 2.156 78 L HA -0.148 4.194 4.340 0.004 0.000 0.208 78 L C 1.809 178.707 176.870 0.046 0.000 1.095 78 L CA 0.570 55.442 54.840 0.053 0.000 0.770 78 L CB -0.249 41.833 42.059 0.039 0.000 0.914 78 L HN 0.220 nan 8.230 nan 0.000 0.439 79 N N 0.044 118.764 118.700 0.033 0.000 2.251 79 N HA 0.042 4.785 4.740 0.004 0.000 0.181 79 N C 0.625 176.133 175.510 -0.003 0.000 1.019 79 N CA 1.163 54.219 53.050 0.010 0.000 0.862 79 N CB 0.181 38.645 38.487 -0.040 0.000 0.992 79 N HN 0.199 nan 8.380 nan 0.000 0.429 80 A N 1.014 123.837 122.820 0.005 0.000 3.158 80 A HA 0.338 4.661 4.320 0.004 0.000 0.302 80 A C -2.727 174.952 177.584 0.158 0.000 1.162 80 A CA -0.963 51.081 52.037 0.011 0.000 0.824 80 A CB 0.764 19.687 19.000 -0.127 0.000 1.322 80 A HN -0.093 nan 8.150 nan 0.000 0.510 81 P HA 0.125 nan 4.420 nan 0.000 0.275 81 P C -0.666 176.757 177.300 0.205 0.000 1.228 81 P CA -0.010 63.212 63.100 0.202 0.000 0.786 81 P CB 0.614 32.364 31.700 0.084 0.000 0.927 82 Y N 3.702 124.014 120.300 0.020 0.000 2.442 82 Y HA 0.225 4.777 4.550 0.004 0.000 0.330 82 Y C 1.155 177.008 175.900 -0.079 0.000 1.129 82 Y CA -0.015 58.031 58.100 -0.091 0.000 1.365 82 Y CB 0.089 38.328 38.460 -0.368 0.000 1.233 82 Y HN 0.293 nan 8.280 nan 0.000 0.529 83 I N 2.843 123.012 120.570 -0.669 0.000 3.966 83 I HA 0.533 4.706 4.170 0.004 0.000 0.324 83 I C 0.714 176.460 176.117 -0.619 0.000 1.517 83 I CA -0.499 60.519 61.300 -0.471 0.000 1.117 83 I CB 0.108 37.974 38.000 -0.222 0.000 1.190 83 I HN 0.700 nan 8.210 nan 0.000 0.466 84 G N 1.779 109.799 108.800 -1.299 0.000 2.491 84 G HA2 0.521 4.483 3.960 0.004 0.000 0.242 84 G HA3 0.521 4.483 3.960 0.004 0.000 0.242 84 G C 0.316 175.052 174.900 -0.273 0.000 1.266 84 G CA 0.176 44.850 45.100 -0.709 0.000 0.844 84 G HN 0.533 nan 8.290 nan 0.000 0.571 85 A N 1.585 124.343 122.820 -0.103 0.000 2.429 85 A HA 0.413 4.735 4.320 0.004 0.000 0.242 85 A C 1.871 179.469 177.584 0.024 0.000 1.088 85 A CA 0.514 52.532 52.037 -0.032 0.000 0.784 85 A CB 0.193 19.184 19.000 -0.015 0.000 1.038 85 A HN 0.758 nan 8.150 nan 0.000 0.501 86 S N -0.169 115.543 115.700 0.019 0.000 2.383 86 S HA -0.187 4.286 4.470 0.004 0.000 0.229 86 S C 1.722 176.334 174.600 0.019 0.000 1.030 86 S CA 1.931 60.146 58.200 0.026 0.000 1.002 86 S CB -0.347 62.858 63.200 0.008 0.000 0.829 86 S HN 0.889 nan 8.310 nan 0.000 0.467 87 E N -0.254 119.954 120.200 0.014 0.000 2.435 87 E HA -0.003 4.350 4.350 0.004 0.000 0.195 87 E C 0.316 176.923 176.600 0.011 0.000 1.029 87 E CA 0.462 56.864 56.400 0.003 0.000 0.865 87 E CB -0.317 29.385 29.700 0.002 0.000 0.833 87 E HN 0.336 nan 8.360 nan 0.000 0.510 88 C N 3.840 123.168 119.300 0.045 0.000 3.093 88 C HA 0.202 4.664 4.460 0.004 0.000 0.515 88 C C 0.014 175.039 174.990 0.059 0.000 1.253 88 C CA -0.866 58.197 59.018 0.074 0.000 1.476 88 C CB -2.591 25.221 27.740 0.121 0.000 1.873 88 C HN 0.393 nan 8.230 nan 0.000 0.632 89 N N 0.115 118.802 118.700 -0.022 0.000 2.272 89 N HA 0.188 4.930 4.740 0.004 0.000 0.305 89 N C 0.571 176.000 175.510 -0.135 0.000 1.103 89 N CA -0.820 52.167 53.050 -0.104 0.000 0.791 89 N CB 1.364 39.757 38.487 -0.157 0.000 1.356 89 N HN 0.070 nan 8.380 nan 0.000 0.486 90 L N 1.007 122.126 121.223 -0.174 0.000 2.017 90 L HA 0.005 4.348 4.340 0.004 0.000 0.208 90 L C -0.881 175.865 176.870 -0.207 0.000 1.073 90 L CA 2.186 56.936 54.840 -0.150 0.000 0.745 90 L CB -1.919 40.076 42.059 -0.106 0.000 0.894 90 L HN 0.435 nan 8.230 nan 0.000 0.432 91 P HA -0.183 nan 4.420 nan 0.000 0.217 91 P C 1.442 178.612 177.300 -0.218 0.000 1.150 91 P CA 1.453 64.328 63.100 -0.374 0.000 0.832 91 P CB 0.051 31.390 31.700 -0.602 0.000 0.787 92 E N -0.570 119.522 120.200 -0.180 0.000 2.107 92 E HA -0.177 4.176 4.350 0.004 0.000 0.191 92 E C 2.001 178.549 176.600 -0.086 0.000 0.982 92 E CA 0.693 57.026 56.400 -0.112 0.000 0.809 92 E CB -0.043 29.605 29.700 -0.087 0.000 0.756 92 E HN -0.083 nan 8.360 nan 0.000 0.459 93 R N 0.358 120.809 120.500 -0.082 0.000 2.096 93 R HA -0.093 4.249 4.340 0.004 0.000 0.235 93 R C 2.435 178.691 176.300 -0.072 0.000 1.127 93 R CA 0.807 56.873 56.100 -0.056 0.000 0.968 93 R CB -0.743 29.535 30.300 -0.036 0.000 0.861 93 R HN 0.342 nan 8.270 nan 0.000 0.440 94 L N 0.135 121.304 121.223 -0.090 0.000 2.056 94 L HA -0.096 4.247 4.340 0.004 0.000 0.207 94 L C 2.628 179.436 176.870 -0.103 0.000 1.078 94 L CA 1.235 56.015 54.840 -0.100 0.000 0.749 94 L CB -0.381 41.626 42.059 -0.087 0.000 0.901 94 L HN 0.130 nan 8.230 nan 0.000 0.433 95 R N -0.066 120.376 120.500 -0.097 0.000 2.120 95 R HA -0.172 4.171 4.340 0.004 0.000 0.234 95 R C 2.231 178.490 176.300 -0.068 0.000 1.123 95 R CA 1.171 57.221 56.100 -0.082 0.000 0.975 95 R CB -0.260 29.993 30.300 -0.079 0.000 0.866 95 R HN 0.502 nan 8.270 nan 0.000 0.446 96 Q N -0.037 119.725 119.800 -0.062 0.000 2.291 96 Q HA -0.108 4.235 4.340 0.004 0.000 0.206 96 Q C 1.048 177.015 176.000 -0.055 0.000 0.976 96 Q CA 0.800 56.575 55.803 -0.046 0.000 0.875 96 Q CB 0.150 28.870 28.738 -0.030 0.000 0.927 96 Q HN 0.134 nan 8.270 nan 0.000 0.450 97 L N -1.255 119.913 121.223 -0.091 0.000 2.607 97 L HA 0.224 4.567 4.340 0.004 0.000 0.228 97 L C 1.065 177.859 176.870 -0.127 0.000 1.123 97 L CA 1.009 55.768 54.840 -0.136 0.000 0.890 97 L CB 0.042 41.948 42.059 -0.256 0.000 1.103 97 L HN 0.284 nan 8.230 nan 0.000 0.468 98 G N -0.063 108.681 108.800 -0.093 0.000 2.137 98 G HA2 -0.238 3.725 3.960 0.004 0.000 0.237 98 G HA3 -0.238 3.725 3.960 0.004 0.000 0.237 98 G C 0.084 174.934 174.900 -0.084 0.000 1.002 98 G CA 0.100 45.153 45.100 -0.078 0.000 0.702 98 G HN 0.250 nan 8.290 nan 0.000 0.515 99 L N 1.228 122.394 121.223 -0.096 0.000 2.346 99 L HA 0.707 5.050 4.340 0.004 0.000 0.276 99 L C 0.816 177.638 176.870 -0.082 0.000 1.006 99 L CA -0.516 54.272 54.840 -0.088 0.000 0.817 99 L CB 2.061 44.058 42.059 -0.104 0.000 1.272 99 L HN 0.362 nan 8.230 nan 0.000 0.421 100 S N 1.367 117.025 115.700 -0.072 0.000 2.722 100 S HA 0.530 5.003 4.470 0.004 0.000 0.292 100 S C -2.144 172.400 174.600 -0.094 0.000 1.135 100 S CA -1.401 56.745 58.200 -0.089 0.000 1.003 100 S CB 1.745 64.900 63.200 -0.075 0.000 1.067 100 S HN 0.345 nan 8.310 nan 0.000 0.546 101 P HA -0.119 nan 4.420 nan 0.000 0.216 101 P C 0.520 177.808 177.300 -0.019 0.000 1.154 101 P CA 1.374 64.297 63.100 -0.295 0.000 0.865 101 P CB -0.140 31.138 31.700 -0.704 0.000 0.789 102 D N -1.019 119.355 120.400 -0.042 0.000 2.309 102 D HA -0.120 4.522 4.640 0.004 0.000 0.212 102 D C 1.119 177.430 176.300 0.019 0.000 0.968 102 D CA 0.903 54.906 54.000 0.006 0.000 0.882 102 D CB -0.678 40.111 40.800 -0.017 0.000 0.918 102 D HN 0.224 nan 8.370 nan 0.000 0.503 103 D N -0.085 120.320 120.400 0.010 0.000 2.363 103 D HA -0.029 4.614 4.640 0.004 0.000 0.220 103 D C 0.498 176.813 176.300 0.026 0.000 0.994 103 D CA 0.221 54.224 54.000 0.004 0.000 0.890 103 D CB 0.522 41.309 40.800 -0.022 0.000 0.906 103 D HN 0.192 nan 8.370 nan 0.000 0.530 104 I N 1.169 121.787 120.570 0.080 0.000 2.315 104 I HA 0.059 4.231 4.170 0.004 0.000 0.291 104 I C 1.482 177.626 176.117 0.044 0.000 1.006 104 I CA -0.108 61.241 61.300 0.081 0.000 1.265 104 I CB 1.441 39.549 38.000 0.179 0.000 1.387 104 I HN -0.252 nan 8.210 nan 0.000 0.475 105 S N 4.025 119.731 115.700 0.009 0.000 2.371 105 S HA -0.015 4.458 4.470 0.004 0.000 0.224 105 S C 0.739 175.319 174.600 -0.033 0.000 1.029 105 S CA 0.951 59.148 58.200 -0.006 0.000 0.978 105 S CB 0.102 63.299 63.200 -0.005 0.000 0.833 105 S HN 0.773 nan 8.310 nan 0.000 0.466 106 T N 1.631 116.152 114.554 -0.054 0.000 2.991 106 T HA 0.473 4.825 4.350 0.004 0.000 0.303 106 T C -1.044 173.564 174.700 -0.154 0.000 1.015 106 T CA -0.541 61.501 62.100 -0.095 0.000 1.007 106 T CB 2.194 71.029 68.868 -0.056 0.000 1.034 106 T HN -0.106 nan 8.240 nan 0.000 0.446 107 V N 3.522 123.274 119.914 -0.271 0.000 2.350 107 V HA 0.366 4.488 4.120 0.004 0.000 0.276 107 V C 0.124 176.084 176.094 -0.222 0.000 1.028 107 V CA -0.733 61.355 62.300 -0.354 0.000 0.860 107 V CB 1.420 32.820 31.823 -0.705 0.000 0.990 107 V HN 0.729 nan 8.190 nan 0.000 0.453 108 V N 7.180 127.022 119.914 -0.119 0.000 2.368 108 V HA 0.312 4.434 4.120 0.004 0.000 0.266 108 V C 0.065 176.057 176.094 -0.170 0.000 1.045 108 V CA -0.292 61.974 62.300 -0.058 0.000 0.899 108 V CB 1.069 32.961 31.823 0.115 0.000 1.006 108 V HN 0.638 nan 8.190 nan 0.000 0.470 109 L N 5.024 126.164 121.223 -0.139 0.000 2.261 109 L HA 0.248 4.590 4.340 0.004 0.000 0.289 109 L C 1.712 178.524 176.870 -0.096 0.000 1.059 109 L CA 0.034 54.786 54.840 -0.146 0.000 0.816 109 L CB 1.412 43.430 42.059 -0.069 0.000 1.191 109 L HN 0.820 nan 8.230 nan 0.000 0.431 110 S N 1.722 117.290 115.700 -0.220 0.000 2.383 110 S HA -0.141 4.332 4.470 0.004 0.000 0.229 110 S C 0.626 175.340 174.600 0.191 0.000 1.030 110 S CA 1.302 59.474 58.200 -0.048 0.000 1.002 110 S CB -0.454 62.698 63.200 -0.080 0.000 0.829 110 S HN 0.850 nan 8.310 nan 0.000 0.467 111 H N -1.498 117.533 119.070 -0.064 0.000 2.849 111 H HA 0.363 4.921 4.556 0.005 0.000 0.271 111 H C -0.980 174.386 175.328 0.063 0.000 1.461 111 H CA -1.054 54.985 56.048 -0.016 0.000 1.146 111 H CB 0.057 29.755 29.762 -0.107 0.000 1.834 111 H HN 0.137 nan 8.280 nan 0.000 0.555 112 L N 0.849 122.076 121.223 0.007 0.000 3.017 112 L HA 0.285 4.628 4.340 0.004 0.000 0.255 112 L C 0.393 177.406 176.870 0.238 0.000 1.247 112 L CA -0.156 54.828 54.840 0.240 0.000 1.038 112 L CB -0.461 41.913 42.059 0.524 0.000 1.380 112 L HN 0.410 nan 8.230 nan 0.000 0.548 113 H N 0.067 118.953 119.070 -0.306 0.000 2.597 113 H HA 0.024 4.583 4.556 0.004 0.000 0.370 113 H C 1.013 176.313 175.328 -0.048 0.000 1.281 113 H CA 0.197 56.036 56.048 -0.347 0.000 1.422 113 H CB 0.894 30.477 29.762 -0.298 0.000 1.524 113 H HN 0.267 nan 8.280 nan 0.000 0.607 114 N N 1.044 119.755 118.700 0.019 0.000 2.103 114 N HA -0.291 4.451 4.740 0.004 0.000 0.200 114 N C 0.597 176.244 175.510 0.229 0.000 1.016 114 N CA 1.917 54.974 53.050 0.012 0.000 0.890 114 N CB -0.211 37.972 38.487 -0.507 0.000 1.075 114 N HN 0.681 nan 8.380 nan 0.000 0.506 115 D N -1.198 119.300 120.400 0.164 0.000 2.395 115 D HA 0.000 4.643 4.640 0.004 0.000 0.226 115 D C 0.506 176.626 176.300 -0.300 0.000 1.146 115 D CA 0.045 54.090 54.000 0.075 0.000 0.830 115 D CB -0.296 40.571 40.800 0.112 0.000 0.958 115 D HN 0.576 nan 8.370 nan 0.000 0.501 116 H N -0.333 118.806 119.070 0.115 0.000 2.735 116 H HA 0.359 4.917 4.556 0.004 0.000 0.250 116 H C 0.953 176.284 175.328 0.005 0.000 0.948 116 H CA 0.551 56.612 56.048 0.022 0.000 1.137 116 H CB 0.882 30.582 29.762 -0.103 0.000 1.440 116 H HN 0.272 nan 8.280 nan 0.000 0.444 117 A N 0.940 123.867 122.820 0.178 0.000 2.503 117 A HA 0.330 4.653 4.320 0.004 0.000 0.263 117 A C 2.121 179.914 177.584 0.348 0.000 1.258 117 A CA 0.535 52.656 52.037 0.140 0.000 0.936 117 A CB -0.274 18.794 19.000 0.115 0.000 1.070 117 A HN 0.325 nan 8.150 nan 0.000 0.522 118 G N -0.935 108.074 108.800 0.349 0.000 2.470 118 G HA2 -0.150 3.812 3.960 0.004 0.000 0.220 118 G HA3 -0.150 3.812 3.960 0.004 0.000 0.220 118 G C 0.940 176.124 174.900 0.473 0.000 1.121 118 G CA 1.583 46.956 45.100 0.455 0.000 0.766 118 G HN 0.505 nan 8.290 nan 0.000 0.553 119 C N 0.433 119.931 119.300 0.329 0.000 2.881 119 C HA 0.349 4.811 4.460 0.004 0.000 0.290 119 C C 2.407 177.689 174.990 0.486 0.000 1.362 119 C CA -0.727 58.537 59.018 0.410 0.000 1.757 119 C CB -0.547 27.278 27.740 0.141 0.000 2.265 119 C HN 0.240 nan 8.230 nan 0.000 0.600 120 V N 2.613 122.663 119.914 0.227 0.000 2.392 120 V HA -0.260 3.862 4.120 0.004 0.000 0.249 120 V C 2.684 178.874 176.094 0.159 0.000 1.059 120 V CA 2.553 64.826 62.300 -0.045 0.000 1.051 120 V CB -0.586 30.711 31.823 -0.877 0.000 0.658 120 V HN 0.769 nan 8.190 nan 0.000 0.455 121 E N -0.814 119.563 120.200 0.295 0.000 2.333 121 E HA -0.247 4.105 4.350 0.004 0.000 0.198 121 E C 1.752 178.318 176.600 -0.057 0.000 1.007 121 E CA 1.397 57.907 56.400 0.183 0.000 0.845 121 E CB -0.417 29.410 29.700 0.211 0.000 0.766 121 E HN 0.708 nan 8.360 nan 0.000 0.507 122 Y N -0.184 120.107 120.300 -0.015 0.000 2.583 122 Y HA 0.118 4.671 4.550 0.004 0.000 0.293 122 Y C 0.190 175.784 175.900 -0.511 0.000 1.157 122 Y CA 0.230 58.154 58.100 -0.294 0.000 1.315 122 Y CB 0.179 38.350 38.460 -0.481 0.000 1.021 122 Y HN -0.048 nan 8.280 nan 0.000 0.536 123 F N -0.449 119.506 119.950 0.009 0.000 2.300 123 F HA 0.401 4.931 4.527 0.004 0.000 0.364 123 F C 1.175 176.906 175.800 -0.115 0.000 1.090 123 F CA -0.865 57.092 58.000 -0.072 0.000 1.200 123 F CB 0.825 39.741 39.000 -0.141 0.000 1.493 123 F HN -0.085 nan 8.300 nan 0.000 0.518 124 G N 1.309 110.112 108.800 0.006 0.000 2.777 124 G HA2 -0.025 3.938 3.960 0.004 0.000 0.211 124 G HA3 -0.025 3.938 3.960 0.004 0.000 0.211 124 G C 1.304 176.198 174.900 -0.011 0.000 1.149 124 G CA 0.286 45.378 45.100 -0.013 0.000 0.785 124 G HN 0.476 nan 8.290 nan 0.000 0.536 125 K N -0.233 120.172 120.400 0.009 0.000 2.493 125 K HA 0.173 4.496 4.320 0.004 0.000 0.201 125 K C 0.658 177.256 176.600 -0.003 0.000 1.355 125 K CA -0.092 56.195 56.287 0.001 0.000 0.953 125 K CB 0.682 33.185 32.500 0.005 0.000 1.316 125 K HN 0.087 nan 8.250 nan 0.000 0.522 126 S N 2.392 118.117 115.700 0.041 0.000 2.558 126 S HA -0.028 4.445 4.470 0.004 0.000 0.291 126 S C 0.195 174.736 174.600 -0.098 0.000 1.306 126 S CA -0.068 58.133 58.200 0.003 0.000 1.056 126 S CB 0.496 63.736 63.200 0.067 0.000 0.836 126 S HN 0.229 nan 8.310 nan 0.000 0.504 127 R N 2.341 122.780 120.500 -0.101 0.000 2.484 127 R HA 0.092 4.435 4.340 0.004 0.000 0.293 127 R C -1.079 175.099 176.300 -0.203 0.000 1.023 127 R CA 0.131 56.157 56.100 -0.125 0.000 1.037 127 R CB -0.109 30.144 30.300 -0.078 0.000 0.951 127 R HN 0.578 nan 8.270 nan 0.000 0.418 128 L N 7.355 128.421 121.223 -0.262 0.000 2.295 128 L HA 0.400 4.743 4.340 0.004 0.000 0.281 128 L C -0.244 176.557 176.870 -0.114 0.000 1.018 128 L CA -0.554 54.075 54.840 -0.352 0.000 0.841 128 L CB 1.296 42.870 42.059 -0.807 0.000 1.218 128 L HN 0.582 nan 8.230 nan 0.000 0.424 129 I N 3.309 123.833 120.570 -0.077 0.000 2.315 129 I HA 0.626 4.799 4.170 0.004 0.000 0.291 129 I C 0.305 176.462 176.117 0.067 0.000 1.006 129 I CA -0.061 61.245 61.300 0.009 0.000 1.265 129 I CB 1.401 39.392 38.000 -0.015 0.000 1.387 129 I HN 0.654 nan 8.210 nan 0.000 0.475 130 A N 5.604 128.511 122.820 0.146 0.000 2.572 130 A HA 0.421 4.743 4.320 0.004 0.000 0.295 130 A C -0.941 176.747 177.584 0.173 0.000 1.072 130 A CA -0.613 51.542 52.037 0.196 0.000 0.691 130 A CB 1.328 20.529 19.000 0.336 0.000 1.291 130 A HN 0.725 nan 8.150 nan 0.000 0.404 131 H N 1.384 120.513 119.070 0.099 0.000 2.848 131 H HA 0.037 4.596 4.556 0.004 0.000 0.341 131 H C 1.429 176.809 175.328 0.088 0.000 1.060 131 H CA 1.274 57.367 56.048 0.076 0.000 1.444 131 H CB 1.138 30.948 29.762 0.080 0.000 1.446 131 H HN 0.925 nan 8.280 nan 0.000 0.583 132 E N 3.148 123.332 120.200 -0.027 0.000 2.118 132 E HA -0.221 4.131 4.350 0.004 0.000 0.195 132 E C 0.514 177.260 176.600 0.244 0.000 0.992 132 E CA 1.578 58.021 56.400 0.072 0.000 0.804 132 E CB 0.102 29.778 29.700 -0.039 0.000 0.741 132 E HN 0.596 nan 8.360 nan 0.000 0.458 133 D N 0.578 121.233 120.400 0.425 0.000 2.224 133 D HA -0.123 4.520 4.640 0.004 0.000 0.205 133 D C 1.831 178.236 176.300 0.175 0.000 0.965 133 D CA 1.144 55.303 54.000 0.266 0.000 0.852 133 D CB -0.041 40.899 40.800 0.233 0.000 0.947 133 D HN 0.250 nan 8.370 nan 0.000 0.494 134 E N 0.325 120.665 120.200 0.233 0.000 2.072 134 E HA -0.137 4.215 4.350 0.004 0.000 0.191 134 E C 1.827 178.518 176.600 0.151 0.000 0.985 134 E CA 0.530 57.033 56.400 0.170 0.000 0.801 134 E CB -0.441 29.390 29.700 0.218 0.000 0.750 134 E HN 0.220 nan 8.360 nan 0.000 0.452 135 F N 0.686 120.649 119.950 0.023 0.000 2.095 135 F HA -0.191 4.338 4.527 0.004 0.000 0.298 135 F C 2.051 177.789 175.800 -0.104 0.000 1.104 135 F CA 1.950 59.890 58.000 -0.099 0.000 1.232 135 F CB -0.665 38.202 39.000 -0.222 0.000 0.987 135 F HN 0.115 nan 8.300 nan 0.000 0.475 136 A N -0.383 122.474 122.820 0.061 0.000 1.883 136 A HA -0.202 4.120 4.320 0.004 0.000 0.217 136 A C 2.190 179.677 177.584 -0.161 0.000 1.186 136 A CA 2.438 54.447 52.037 -0.047 0.000 0.624 136 A CB -1.498 17.535 19.000 0.054 0.000 0.822 136 A HN 0.468 nan 8.150 nan 0.000 0.444 137 T N 0.312 114.778 114.554 -0.146 0.000 2.708 137 T HA -0.052 4.301 4.350 0.004 0.000 0.266 137 T C 2.254 176.737 174.700 -0.361 0.000 1.037 137 T CA 1.810 63.775 62.100 -0.225 0.000 1.146 137 T CB -0.566 68.172 68.868 -0.217 0.000 0.865 137 T HN 0.627 nan 8.240 nan 0.000 0.435 138 A N 1.572 124.105 122.820 -0.479 0.000 1.883 138 A HA -0.105 4.217 4.320 0.004 0.000 0.217 138 A C 2.675 180.121 177.584 -0.230 0.000 1.186 138 A CA 2.158 53.936 52.037 -0.432 0.000 0.624 138 A CB -1.150 17.824 19.000 -0.043 0.000 0.822 138 A HN 0.524 nan 8.150 nan 0.000 0.444 139 V N -2.028 117.692 119.914 -0.323 0.000 2.667 139 V HA -0.128 3.994 4.120 0.004 0.000 0.252 139 V C 2.276 178.314 176.094 -0.092 0.000 1.065 139 V CA 2.047 64.213 62.300 -0.223 0.000 1.083 139 V CB -0.934 30.621 31.823 -0.447 0.000 0.692 139 V HN 0.573 nan 8.190 nan 0.000 0.468 140 R N -0.937 119.465 120.500 -0.163 0.000 2.066 140 R HA -0.147 4.196 4.340 0.004 0.000 0.232 140 R C 2.288 178.466 176.300 -0.204 0.000 1.131 140 R CA 2.118 58.105 56.100 -0.187 0.000 0.955 140 R CB -0.533 29.620 30.300 -0.246 0.000 0.851 140 R HN 0.575 nan 8.270 nan 0.000 0.432 141 Y N -0.086 120.099 120.300 -0.193 0.000 2.165 141 Y HA -0.277 4.276 4.550 0.004 0.000 0.286 141 Y C 2.107 177.915 175.900 -0.153 0.000 1.155 141 Y CA 2.061 60.064 58.100 -0.162 0.000 1.164 141 Y CB -0.574 37.799 38.460 -0.145 0.000 0.978 141 Y HN 0.150 nan 8.280 nan 0.000 0.513 142 F N 0.354 120.250 119.950 -0.089 0.000 2.075 142 F HA -0.207 4.322 4.527 0.004 0.000 0.297 142 F C 2.283 177.996 175.800 -0.145 0.000 1.113 142 F CA 1.464 59.371 58.000 -0.154 0.000 1.218 142 F CB -0.806 38.078 39.000 -0.193 0.000 0.984 142 F HN -0.058 nan 8.300 nan 0.000 0.472 143 A N -0.535 122.066 122.820 -0.364 0.000 2.070 143 A HA -0.134 4.188 4.320 0.004 0.000 0.220 143 A C 2.002 179.365 177.584 -0.367 0.000 1.159 143 A CA 1.994 53.763 52.037 -0.447 0.000 0.656 143 A CB -1.493 17.398 19.000 -0.180 0.000 0.800 143 A HN 0.558 nan 8.150 nan 0.000 0.453 144 T N -4.379 109.999 114.554 -0.293 0.000 3.086 144 T HA 0.407 4.759 4.350 0.004 0.000 0.250 144 T C 1.228 175.794 174.700 -0.224 0.000 1.074 144 T CA 0.837 62.800 62.100 -0.229 0.000 0.988 144 T CB -0.084 68.660 68.868 -0.208 0.000 0.988 144 T HN 1.579 nan 8.240 nan 0.000 0.530 145 G N 2.170 110.787 108.800 -0.306 0.000 2.323 145 G HA2 -0.232 3.731 3.960 0.004 0.000 0.292 145 G HA3 -0.232 3.731 3.960 0.004 0.000 0.292 145 G C -0.337 174.366 174.900 -0.329 0.000 1.040 145 G CA 0.198 45.109 45.100 -0.316 0.000 0.942 145 G HN 0.702 nan 8.290 nan 0.000 0.506 146 D N -0.364 119.891 120.400 -0.242 0.000 2.396 146 D HA 0.304 4.946 4.640 0.004 0.000 0.225 146 D C 1.203 177.473 176.300 -0.050 0.000 1.121 146 D CA -0.667 53.298 54.000 -0.057 0.000 0.853 146 D CB 0.158 40.974 40.800 0.027 0.000 1.043 146 D HN 0.451 nan 8.370 nan 0.000 0.500 147 H N 1.767 120.891 119.070 0.090 0.000 2.526 147 H HA 0.033 4.592 4.556 0.004 0.000 0.274 147 H C 1.413 176.747 175.328 0.010 0.000 0.999 147 H CA 0.239 56.310 56.048 0.039 0.000 1.157 147 H CB 0.345 30.115 29.762 0.013 0.000 1.407 147 H HN 0.361 nan 8.280 nan 0.000 0.568 148 S N 0.335 116.122 115.700 0.146 0.000 2.603 148 S HA -0.010 4.462 4.470 0.004 0.000 0.220 148 S C 1.157 175.758 174.600 0.002 0.000 0.967 148 S CA -0.096 58.160 58.200 0.092 0.000 0.920 148 S CB 0.030 63.309 63.200 0.132 0.000 0.773 148 S HN 0.322 nan 8.310 nan 0.000 0.529 149 S N 0.606 116.236 115.700 -0.116 0.000 2.759 149 S HA 0.650 5.123 4.470 0.004 0.000 0.310 149 S C -2.596 171.753 174.600 -0.418 0.000 1.123 149 S CA -1.430 56.596 58.200 -0.290 0.000 0.959 149 S CB 0.817 63.701 63.200 -0.526 0.000 1.172 149 S HN 0.007 nan 8.310 nan 0.000 0.539 150 P HA 0.081 nan 4.420 nan 0.000 0.231 150 P C -0.628 176.268 177.300 -0.675 0.000 1.158 150 P CA 0.610 63.242 63.100 -0.779 0.000 0.763 150 P CB -0.359 30.625 31.700 -1.192 0.000 0.805 151 Y N 0.333 120.397 120.300 -0.394 0.000 2.544 151 Y HA 0.060 4.612 4.550 0.004 0.000 0.330 151 Y C 1.166 176.922 175.900 -0.241 0.000 1.136 151 Y CA -0.336 57.617 58.100 -0.245 0.000 1.417 151 Y CB -0.037 38.222 38.460 -0.334 0.000 1.229 151 Y HN -0.141 nan 8.280 nan 0.000 0.532 152 I N 5.140 125.683 120.570 -0.045 0.000 2.307 152 I HA 0.041 4.214 4.170 0.004 0.000 0.287 152 I C 0.962 177.032 176.117 -0.079 0.000 1.054 152 I CA -0.477 60.791 61.300 -0.053 0.000 1.218 152 I CB 0.677 38.684 38.000 0.013 0.000 1.398 152 I HN 0.607 nan 8.210 nan 0.000 0.475 153 V N 6.859 126.761 119.914 -0.019 0.000 2.324 153 V HA -0.300 3.822 4.120 0.004 0.000 0.250 153 V C 2.316 178.424 176.094 0.024 0.000 1.060 153 V CA 2.021 64.335 62.300 0.024 0.000 1.042 153 V CB -0.538 31.230 31.823 -0.090 0.000 0.650 153 V HN 0.704 nan 8.190 nan 0.000 0.450 154 K N -0.601 119.812 120.400 0.022 0.000 2.148 154 K HA -0.145 4.178 4.320 0.004 0.000 0.204 154 K C 1.836 178.331 176.600 -0.176 0.000 1.050 154 K CA 1.396 57.668 56.287 -0.024 0.000 0.942 154 K CB -0.232 32.274 32.500 0.010 0.000 0.724 154 K HN 0.475 nan 8.250 nan 0.000 0.446 155 D N 1.124 121.380 120.400 -0.240 0.000 2.103 155 D HA -0.085 4.558 4.640 0.004 0.000 0.199 155 D C 1.886 177.552 176.300 -1.057 0.000 0.978 155 D CA 0.963 54.733 54.000 -0.383 0.000 0.829 155 D CB -0.198 40.523 40.800 -0.131 0.000 0.981 155 D HN 0.109 nan 8.370 nan 0.000 0.464 156 I N 1.168 120.979 120.570 -1.265 0.000 2.208 156 I HA -0.262 3.910 4.170 0.004 0.000 0.245 156 I C 2.451 177.942 176.117 -1.044 0.000 1.097 156 I CA 1.171 61.579 61.300 -1.486 0.000 1.363 156 I CB -0.282 37.143 38.000 -0.959 0.000 1.051 156 I HN 0.046 nan 8.210 nan 0.000 0.413 157 E N 1.353 121.032 120.200 -0.869 0.000 2.070 157 E HA -0.307 4.046 4.350 0.004 0.000 0.197 157 E C 2.274 178.686 176.600 -0.315 0.000 1.004 157 E CA 1.642 57.657 56.400 -0.641 0.000 0.805 157 E CB -0.073 29.575 29.700 -0.086 0.000 0.744 157 E HN 0.521 nan 8.360 nan 0.000 0.451 158 A N 0.731 123.415 122.820 -0.226 0.000 1.902 158 A HA -0.178 4.145 4.320 0.004 0.000 0.217 158 A C 1.786 179.454 177.584 0.140 0.000 1.181 158 A CA 1.397 53.411 52.037 -0.039 0.000 0.623 158 A CB -1.006 17.994 19.000 0.000 0.000 0.818 158 A HN 0.490 nan 8.150 nan 0.000 0.443 159 W N -0.059 121.245 121.300 0.007 0.000 2.338 159 W HA -0.055 4.607 4.660 0.004 0.000 0.304 159 W C 1.786 178.387 176.519 0.137 0.000 1.212 159 W CA 0.575 57.997 57.345 0.128 0.000 1.264 159 W CB -1.370 28.261 29.460 0.285 0.000 1.142 159 W HN 0.241 nan 8.180 nan 0.000 0.512 160 L N 0.097 121.435 121.223 0.193 0.000 2.558 160 L HA 0.134 4.476 4.340 0.004 0.000 0.225 160 L C 2.423 179.345 176.870 0.086 0.000 1.128 160 L CA 0.435 55.343 54.840 0.114 0.000 0.868 160 L CB -0.874 41.104 42.059 -0.134 0.000 1.006 160 L HN -0.136 nan 8.230 nan 0.000 0.454 161 A N -0.255 122.605 122.820 0.066 0.000 2.019 161 A HA -0.039 4.284 4.320 0.004 0.000 0.219 161 A C 0.946 178.572 177.584 0.071 0.000 1.164 161 A CA 1.404 53.474 52.037 0.054 0.000 0.644 161 A CB -0.372 18.648 19.000 0.032 0.000 0.805 161 A HN 0.373 nan 8.150 nan 0.000 0.449 162 T N -1.112 113.501 114.554 0.099 0.000 2.916 162 T HA 0.530 4.882 4.350 0.004 0.000 0.305 162 T C -3.170 171.605 174.700 0.125 0.000 1.119 162 T CA -1.504 60.649 62.100 0.088 0.000 1.008 162 T CB 1.688 70.591 68.868 0.058 0.000 1.129 162 T HN -0.129 nan 8.240 nan 0.000 0.480 163 P HA 0.272 nan 4.420 nan 0.000 0.264 163 P C -0.302 177.061 177.300 0.105 0.000 1.183 163 P CA -0.100 63.080 63.100 0.133 0.000 0.763 163 P CB 0.498 32.254 31.700 0.093 0.000 0.807 164 R N 1.723 122.302 120.500 0.131 0.000 2.855 164 R HA 0.355 4.697 4.340 0.004 0.000 0.266 164 R C -0.115 176.145 176.300 -0.066 0.000 1.034 164 R CA -0.926 55.144 56.100 -0.051 0.000 0.944 164 R CB 0.890 31.021 30.300 -0.282 0.000 1.219 164 R HN 0.195 nan 8.270 nan 0.000 0.474 165 N N 1.089 119.684 118.700 -0.174 0.000 3.303 165 N HA 0.046 4.788 4.740 0.004 0.000 0.304 165 N C -1.153 174.283 175.510 -0.123 0.000 1.302 165 N CA -0.244 52.746 53.050 -0.101 0.000 1.213 165 N CB 0.002 38.433 38.487 -0.093 0.000 1.481 165 N HN 0.291 nan 8.380 nan 0.000 0.546 166 W N 0.514 121.775 121.300 -0.065 0.000 2.216 166 W HA 0.150 4.812 4.660 0.004 0.000 0.326 166 W C 0.538 176.974 176.519 -0.139 0.000 1.319 166 W CA -0.497 56.776 57.345 -0.120 0.000 1.213 166 W CB 0.633 29.971 29.460 -0.203 0.000 1.171 166 W HN 0.220 nan 8.180 nan 0.000 0.557 167 D N 4.030 124.503 120.400 0.122 0.000 2.389 167 D HA 0.247 4.890 4.640 0.004 0.000 0.256 167 D C -1.209 175.099 176.300 0.014 0.000 1.239 167 D CA -0.391 53.626 54.000 0.029 0.000 0.925 167 D CB 0.423 41.221 40.800 -0.003 0.000 1.145 167 D HN 0.226 nan 8.370 nan 0.000 0.542 168 L N 2.767 123.961 121.223 -0.048 0.000 2.290 168 L HA 0.373 4.716 4.340 0.004 0.000 0.284 168 L C 0.364 177.179 176.870 -0.092 0.000 1.078 168 L CA -1.054 53.736 54.840 -0.082 0.000 0.815 168 L CB 1.617 43.560 42.059 -0.192 0.000 1.162 168 L HN 0.073 nan 8.230 nan 0.000 0.435 169 V N 3.014 122.865 119.914 -0.104 0.000 2.479 169 V HA 0.131 4.254 4.120 0.004 0.000 0.281 169 V C 1.133 177.055 176.094 -0.288 0.000 1.031 169 V CA -0.321 61.880 62.300 -0.165 0.000 1.038 169 V CB 0.756 32.488 31.823 -0.151 0.000 0.981 169 V HN 0.912 nan 8.190 nan 0.000 0.478 170 G N 4.604 113.286 108.800 -0.196 0.000 2.432 170 G HA2 0.146 4.108 3.960 0.004 0.000 0.239 170 G HA3 0.146 4.108 3.960 0.004 0.000 0.239 170 G C 0.991 175.754 174.900 -0.229 0.000 1.291 170 G CA -0.251 44.743 45.100 -0.177 0.000 0.863 170 G HN 0.962 nan 8.290 nan 0.000 0.560 171 R N 0.474 120.875 120.500 -0.164 0.000 2.241 171 R HA -0.038 4.305 4.340 0.004 0.000 0.224 171 R C 0.158 176.473 176.300 0.025 0.000 1.101 171 R CA 1.529 57.605 56.100 -0.039 0.000 0.995 171 R CB 0.131 30.516 30.300 0.142 0.000 0.870 171 R HN 0.409 nan 8.270 nan 0.000 0.463 172 D N 1.067 121.462 120.400 -0.007 0.000 2.349 172 D HA 0.044 4.687 4.640 0.004 0.000 0.214 172 D C -0.369 175.928 176.300 -0.005 0.000 1.063 172 D CA 0.128 54.132 54.000 0.006 0.000 0.847 172 D CB 0.243 41.048 40.800 0.008 0.000 0.933 172 D HN 0.406 nan 8.370 nan 0.000 0.513 173 E N 1.171 121.354 120.200 -0.027 0.000 2.360 173 E HA 0.093 4.445 4.350 0.004 0.000 0.269 173 E C 1.132 177.729 176.600 -0.006 0.000 1.022 173 E CA -0.110 56.276 56.400 -0.024 0.000 0.887 173 E CB 1.243 30.913 29.700 -0.049 0.000 0.990 173 E HN -0.055 nan 8.360 nan 0.000 0.426 174 R N 2.077 122.580 120.500 0.004 0.000 2.087 174 R HA 0.138 4.480 4.340 0.004 0.000 0.216 174 R C 0.619 176.925 176.300 0.010 0.000 1.114 174 R CA 0.726 56.837 56.100 0.018 0.000 1.002 174 R CB 0.070 30.389 30.300 0.032 0.000 0.903 174 R HN 0.613 nan 8.270 nan 0.000 0.445 175 E N -0.152 120.052 120.200 0.007 0.000 2.430 175 E HA 0.437 4.789 4.350 0.004 0.000 0.279 175 E C -1.436 175.161 176.600 -0.005 0.000 1.003 175 E CA -0.629 55.770 56.400 -0.001 0.000 0.801 175 E CB 2.296 32.021 29.700 0.041 0.000 1.313 175 E HN -0.110 nan 8.360 nan 0.000 0.459 176 R N 1.764 122.257 120.500 -0.013 0.000 2.548 176 R HA 0.179 4.521 4.340 0.004 0.000 0.280 176 R C -1.475 174.823 176.300 -0.003 0.000 1.061 176 R CA -0.559 55.535 56.100 -0.009 0.000 0.915 176 R CB 1.876 32.165 30.300 -0.019 0.000 1.210 176 R HN 0.607 nan 8.270 nan 0.000 0.442 177 E N 4.797 125.000 120.200 0.005 0.000 2.223 177 E HA 0.084 4.437 4.350 0.004 0.000 0.282 177 E C 0.348 176.950 176.600 0.004 0.000 1.046 177 E CA -0.099 56.306 56.400 0.009 0.000 0.857 177 E CB 0.841 30.549 29.700 0.014 0.000 1.055 177 E HN 0.581 nan 8.360 nan 0.000 0.409 178 L N 3.132 124.357 121.223 0.004 0.000 2.298 178 L HA 0.324 4.666 4.340 0.004 0.000 0.209 178 L C 0.731 177.605 176.870 0.008 0.000 1.084 178 L CA 0.288 55.130 54.840 0.003 0.000 0.816 178 L CB 0.098 42.160 42.059 0.004 0.000 0.967 178 L HN 0.519 nan 8.230 nan 0.000 0.460 179 A N -1.268 121.560 122.820 0.013 0.000 2.586 179 A HA 0.585 4.908 4.320 0.004 0.000 0.291 179 A C -2.773 174.822 177.584 0.018 0.000 1.062 179 A CA -0.933 51.113 52.037 0.016 0.000 0.666 179 A CB 0.460 19.472 19.000 0.021 0.000 1.281 179 A HN -0.244 nan 8.150 nan 0.000 0.421 180 P HA 0.305 nan 4.420 nan 0.000 0.261 180 P C 1.044 178.358 177.300 0.023 0.000 1.183 180 P CA 2.384 65.496 63.100 0.019 0.000 0.761 180 P CB 0.500 32.210 31.700 0.017 0.000 0.785 181 G N 2.026 110.839 108.800 0.023 0.000 2.168 181 G HA2 -0.216 3.746 3.960 0.004 0.000 0.263 181 G HA3 -0.216 3.746 3.960 0.004 0.000 0.263 181 G C -0.015 174.902 174.900 0.030 0.000 0.977 181 G CA 0.142 45.258 45.100 0.026 0.000 0.659 181 G HN 0.712 nan 8.290 nan 0.000 0.533 182 V N 0.565 120.495 119.914 0.026 0.000 2.380 182 V HA 0.701 4.824 4.120 0.004 0.000 0.286 182 V C -0.975 175.126 176.094 0.011 0.000 1.015 182 V CA -1.174 61.137 62.300 0.019 0.000 0.834 182 V CB 1.237 33.074 31.823 0.023 0.000 1.009 182 V HN 0.235 nan 8.190 nan 0.000 0.428 183 N N 5.499 124.202 118.700 0.004 0.000 2.372 183 N HA 0.419 5.161 4.740 0.004 0.000 0.285 183 N C -0.949 174.528 175.510 -0.055 0.000 1.008 183 N CA -0.407 52.643 53.050 -0.000 0.000 0.880 183 N CB 2.450 40.968 38.487 0.051 0.000 1.239 183 N HN 0.700 nan 8.380 nan 0.000 0.484 184 L N 3.321 124.510 121.223 -0.057 0.000 2.319 184 L HA 0.404 4.746 4.340 0.004 0.000 0.280 184 L C -0.955 175.822 176.870 -0.155 0.000 1.099 184 L CA -0.008 54.773 54.840 -0.097 0.000 0.828 184 L CB 0.281 42.308 42.059 -0.053 0.000 1.150 184 L HN 0.360 nan 8.230 nan 0.000 0.442 185 L N 4.902 125.943 121.223 -0.304 0.000 2.313 185 L HA 0.425 4.767 4.340 0.004 0.000 0.283 185 L C -0.175 176.420 176.870 -0.458 0.000 1.013 185 L CA -0.706 53.898 54.840 -0.394 0.000 0.816 185 L CB 1.368 43.057 42.059 -0.616 0.000 1.236 185 L HN 0.603 nan 8.230 nan 0.000 0.419 186 N N 2.458 121.040 118.700 -0.197 0.000 2.482 186 N HA 0.131 4.873 4.740 0.004 0.000 0.242 186 N C 0.344 175.882 175.510 0.047 0.000 1.100 186 N CA -0.133 52.878 53.050 -0.064 0.000 0.946 186 N CB 0.378 38.883 38.487 0.031 0.000 1.227 186 N HN 0.337 nan 8.380 nan 0.000 0.508 187 F N 2.076 122.076 119.950 0.084 0.000 2.456 187 F HA 0.236 4.766 4.527 0.006 0.000 0.298 187 F C 2.070 177.892 175.800 0.037 0.000 1.104 187 F CA 0.522 58.557 58.000 0.058 0.000 1.435 187 F CB -0.909 38.121 39.000 0.050 0.000 1.078 187 F HN 0.585 nan 8.300 nan 0.000 0.546 188 G N -0.051 108.874 108.800 0.209 0.000 2.598 188 G HA2 -0.288 3.674 3.960 0.004 0.000 0.244 188 G HA3 -0.288 3.674 3.960 0.004 0.000 0.244 188 G C 0.090 174.986 174.900 -0.007 0.000 1.302 188 G CA -0.224 44.923 45.100 0.079 0.000 0.903 188 G HN 0.368 nan 8.290 nan 0.000 0.575 189 T N 0.681 115.239 114.554 0.006 0.000 2.928 189 T HA 0.585 4.937 4.350 0.004 0.000 0.305 189 T C 1.223 175.991 174.700 0.113 0.000 1.035 189 T CA 1.650 63.786 62.100 0.059 0.000 1.145 189 T CB 0.233 69.165 68.868 0.107 0.000 0.963 189 T HN 2.290 nan 8.240 nan 0.000 0.545 190 G N 3.333 112.229 108.800 0.161 0.000 3.091 190 G HA2 0.031 3.994 3.960 0.004 0.000 0.137 190 G HA3 0.031 3.994 3.960 0.004 0.000 0.137 190 G C 0.636 175.677 174.900 0.234 0.000 1.180 190 G CA 0.560 45.783 45.100 0.206 0.000 1.466 190 G HN 0.737 nan 8.290 nan 0.000 0.704 191 H N 1.324 120.481 119.070 0.145 0.000 2.319 191 H HA 0.342 4.900 4.556 0.004 0.000 0.297 191 H C 1.215 176.590 175.328 0.079 0.000 1.097 191 H CA 3.076 59.148 56.048 0.039 0.000 1.285 191 H CB -0.202 29.513 29.762 -0.078 0.000 1.368 191 H HN 0.700 nan 8.280 nan 0.000 0.495 192 A N -1.512 121.241 122.820 -0.112 0.000 2.548 192 A HA 0.527 4.849 4.320 0.004 0.000 0.262 192 A C 1.503 179.035 177.584 -0.086 0.000 1.271 192 A CA -0.022 51.924 52.037 -0.152 0.000 0.839 192 A CB 0.694 19.536 19.000 -0.263 0.000 1.381 192 A HN 0.316 nan 8.150 nan 0.000 0.468 193 S N -0.764 114.814 115.700 -0.204 0.000 2.453 193 S HA 0.251 4.724 4.470 0.004 0.000 0.231 193 S C 0.824 175.297 174.600 -0.212 0.000 1.005 193 S CA 1.065 59.156 58.200 -0.182 0.000 0.949 193 S CB 0.035 63.117 63.200 -0.197 0.000 0.774 193 S HN 1.470 nan 8.310 nan 0.000 0.510 194 G N 1.643 110.286 108.800 -0.262 0.000 2.618 194 G HA2 0.495 4.457 3.960 0.004 0.000 0.289 194 G HA3 0.495 4.457 3.960 0.004 0.000 0.289 194 G C -0.744 174.053 174.900 -0.172 0.000 1.493 194 G CA -0.673 44.032 45.100 -0.658 0.000 1.133 194 G HN -0.047 nan 8.290 nan 0.000 0.578 195 M N 2.282 121.850 119.600 -0.052 0.000 2.188 195 M HA 0.491 4.973 4.480 0.004 0.000 0.357 195 M C -0.260 176.110 176.300 0.116 0.000 1.204 195 M CA -0.619 54.734 55.300 0.089 0.000 1.095 195 M CB 1.101 33.806 32.600 0.175 0.000 1.604 195 M HN 0.239 nan 8.290 nan 0.000 0.464 196 L N 1.845 123.109 121.223 0.069 0.000 2.346 196 L HA 0.854 5.197 4.340 0.004 0.000 0.276 196 L C 0.593 177.394 176.870 -0.115 0.000 1.006 196 L CA -0.731 54.056 54.840 -0.087 0.000 0.817 196 L CB 2.043 44.115 42.059 0.022 0.000 1.272 196 L HN 0.798 nan 8.230 nan 0.000 0.421 197 G N 2.371 110.779 108.800 -0.654 0.000 2.597 197 G HA2 0.750 4.712 3.960 0.004 0.000 0.317 197 G HA3 0.750 4.712 3.960 0.004 0.000 0.317 197 G C -1.446 173.235 174.900 -0.365 0.000 1.230 197 G CA -0.533 44.288 45.100 -0.464 0.000 0.996 197 G HN 0.402 nan 8.290 nan 0.000 0.490 198 L N 0.544 121.509 121.223 -0.429 0.000 2.482 198 L HA 0.601 4.944 4.340 0.004 0.000 0.269 198 L C -0.290 176.409 176.870 -0.285 0.000 0.967 198 L CA -0.836 53.789 54.840 -0.359 0.000 0.851 198 L CB 1.687 43.470 42.059 -0.460 0.000 1.242 198 L HN 0.693 nan 8.230 nan 0.000 0.404 199 A N 4.865 127.588 122.820 -0.162 0.000 2.260 199 A HA 0.650 4.973 4.320 0.004 0.000 0.308 199 A C -0.675 176.900 177.584 -0.015 0.000 1.254 199 A CA -0.356 51.654 52.037 -0.045 0.000 0.874 199 A CB 0.963 20.021 19.000 0.097 0.000 1.153 199 A HN 0.389 nan 8.150 nan 0.000 0.527 200 V N 5.003 124.916 119.914 -0.002 0.000 2.326 200 V HA 0.308 4.430 4.120 0.004 0.000 0.281 200 V C 0.293 176.412 176.094 0.042 0.000 1.015 200 V CA -0.591 61.728 62.300 0.032 0.000 0.823 200 V CB 0.946 32.803 31.823 0.056 0.000 1.009 200 V HN 0.914 nan 8.190 nan 0.000 0.436 201 R N 4.352 124.870 120.500 0.030 0.000 2.390 201 R HA 0.668 5.011 4.340 0.004 0.000 0.291 201 R C -0.764 175.551 176.300 0.025 0.000 1.070 201 R CA -0.248 55.857 56.100 0.008 0.000 1.014 201 R CB 1.269 31.572 30.300 0.004 0.000 1.007 201 R HN 0.572 nan 8.270 nan 0.000 0.466 202 L N 1.091 122.317 121.223 0.004 0.000 2.211 202 L HA 0.374 4.716 4.340 0.004 0.000 0.259 202 L C 1.275 178.152 176.870 0.012 0.000 1.031 202 L CA -0.723 54.137 54.840 0.033 0.000 0.877 202 L CB 1.314 43.410 42.059 0.061 0.000 1.457 202 L HN 0.602 nan 8.230 nan 0.000 0.466 203 E N -0.279 119.938 120.200 0.028 0.000 2.306 203 E HA 0.026 4.379 4.350 0.004 0.000 0.201 203 E C 1.200 177.804 176.600 0.006 0.000 0.874 203 E CA 0.298 56.707 56.400 0.016 0.000 0.972 203 E CB 0.507 30.224 29.700 0.028 0.000 0.957 203 E HN 0.387 nan 8.360 nan 0.000 0.492 204 K N 1.114 121.524 120.400 0.016 0.000 2.418 204 K HA 0.006 4.328 4.320 0.004 0.000 0.195 204 K C 0.772 177.367 176.600 -0.010 0.000 1.035 204 K CA 0.507 56.797 56.287 0.005 0.000 1.003 204 K CB 0.252 32.758 32.500 0.011 0.000 0.793 204 K HN 0.195 nan 8.250 nan 0.000 0.494 205 Q N -2.821 116.964 119.800 -0.025 0.000 2.511 205 Q HA 0.327 4.669 4.340 0.004 0.000 0.289 205 Q C -2.581 173.348 176.000 -0.118 0.000 1.021 205 Q CA -1.957 53.799 55.803 -0.078 0.000 0.785 205 Q CB 1.616 30.290 28.738 -0.107 0.000 1.472 205 Q HN -0.294 nan 8.270 nan 0.000 0.411 206 P HA -0.062 nan 4.420 nan 0.000 0.216 206 P C 0.291 177.477 177.300 -0.189 0.000 1.153 206 P CA 2.302 65.312 63.100 -0.150 0.000 0.858 206 P CB -0.040 31.567 31.700 -0.155 0.000 0.789 207 G N -2.821 105.763 108.800 -0.359 0.000 2.298 207 G HA2 0.111 4.074 3.960 0.004 0.000 0.309 207 G HA3 0.111 4.074 3.960 0.004 0.000 0.309 207 G C -1.584 172.896 174.900 -0.700 0.000 1.279 207 G CA -0.986 43.859 45.100 -0.425 0.000 1.042 207 G HN 0.042 nan 8.290 nan 0.000 0.480 208 F N -0.813 119.054 119.950 -0.138 0.000 2.588 208 F HA 0.728 5.257 4.527 0.004 0.000 0.310 208 F C -0.188 175.495 175.800 -0.195 0.000 1.082 208 F CA -0.843 57.033 58.000 -0.206 0.000 0.929 208 F CB 2.309 41.141 39.000 -0.280 0.000 1.254 208 F HN 0.491 nan 8.300 nan 0.000 0.455 209 L N 4.302 125.506 121.223 -0.030 0.000 2.316 209 L HA 0.560 4.902 4.340 0.004 0.000 0.280 209 L C -1.298 175.430 176.870 -0.236 0.000 1.006 209 L CA -0.404 54.371 54.840 -0.109 0.000 0.836 209 L CB 0.825 42.852 42.059 -0.054 0.000 1.221 209 L HN 0.454 nan 8.230 nan 0.000 0.418 210 L N 6.215 127.217 121.223 -0.369 0.000 2.265 210 L HA 0.376 4.718 4.340 0.004 0.000 0.288 210 L C 0.905 177.591 176.870 -0.307 0.000 1.058 210 L CA -0.481 54.027 54.840 -0.552 0.000 0.809 210 L CB 1.240 42.651 42.059 -1.080 0.000 1.179 210 L HN 0.650 nan 8.230 nan 0.000 0.429 211 V N -0.799 119.077 119.914 -0.065 0.000 3.451 211 V HA 0.165 4.288 4.120 0.004 0.000 0.288 211 V C 1.041 177.279 176.094 0.240 0.000 1.502 211 V CA 0.493 62.909 62.300 0.194 0.000 1.026 211 V CB 0.605 32.463 31.823 0.059 0.000 0.840 211 V HN 0.968 nan 8.190 nan 0.000 0.437 212 S N 1.978 117.823 115.700 0.241 0.000 3.711 212 S HA -0.372 4.100 4.470 0.004 0.000 0.625 212 S C 0.849 175.485 174.600 0.059 0.000 2.458 212 S CA 2.035 60.354 58.200 0.198 0.000 4.059 212 S CB -1.618 61.702 63.200 0.200 0.000 0.257 212 S HN 0.739 nan 8.310 nan 0.000 0.974 213 D N 1.672 121.997 120.400 -0.126 0.000 2.378 213 D HA 0.344 4.986 4.640 0.004 0.000 0.227 213 D C 1.681 177.779 176.300 -0.336 0.000 1.012 213 D CA 0.967 54.776 54.000 -0.318 0.000 0.905 213 D CB -0.783 39.511 40.800 -0.844 0.000 0.895 213 D HN 0.666 nan 8.370 nan 0.000 0.532 214 A N -0.442 122.313 122.820 -0.108 0.000 2.125 214 A HA -0.071 4.252 4.320 0.004 0.000 0.219 214 A C 1.157 178.716 177.584 -0.042 0.000 1.156 214 A CA 0.485 52.492 52.037 -0.050 0.000 0.671 214 A CB -0.014 18.933 19.000 -0.087 0.000 0.794 214 A HN 0.360 nan 8.150 nan 0.000 0.459 215 C N -1.340 117.986 119.300 0.043 0.000 2.982 215 C HA 0.534 4.996 4.460 0.004 0.000 0.372 215 C C 0.762 175.920 174.990 0.280 0.000 1.061 215 C CA -1.194 57.920 59.018 0.160 0.000 1.309 215 C CB -1.059 26.807 27.740 0.210 0.000 1.766 215 C HN 0.479 nan 8.230 nan 0.000 0.504 216 Y N 2.958 123.355 120.300 0.163 0.000 2.128 216 Y HA 0.021 4.573 4.550 0.003 0.000 0.284 216 Y C 1.969 177.927 175.900 0.096 0.000 1.154 216 Y CA 2.179 60.372 58.100 0.156 0.000 1.149 216 Y CB -0.398 38.163 38.460 0.170 0.000 0.976 216 Y HN 0.774 nan 8.280 nan 0.000 0.505 217 T N -5.101 109.495 114.554 0.070 0.000 2.843 217 T HA 0.681 5.034 4.350 0.004 0.000 0.302 217 T C 0.951 175.144 174.700 -0.846 0.000 1.232 217 T CA -0.448 61.490 62.100 -0.269 0.000 1.009 217 T CB 1.562 70.403 68.868 -0.046 0.000 1.254 217 T HN 0.057 nan 8.240 nan 0.000 0.504 218 A N 1.037 123.240 122.820 -1.029 0.000 1.986 218 A HA -0.025 4.298 4.320 0.004 0.000 0.220 218 A C 2.227 179.683 177.584 -0.214 0.000 1.171 218 A CA 2.575 54.185 52.037 -0.712 0.000 0.640 218 A CB -1.785 17.095 19.000 -0.200 0.000 0.811 218 A HN 0.959 nan 8.150 nan 0.000 0.451 219 T N 0.630 115.108 114.554 -0.126 0.000 2.788 219 T HA -0.123 4.230 4.350 0.004 0.000 0.268 219 T C 1.742 176.452 174.700 0.015 0.000 1.044 219 T CA 1.355 63.443 62.100 -0.020 0.000 1.139 219 T CB -0.389 68.485 68.868 0.011 0.000 0.867 219 T HN 0.590 nan 8.240 nan 0.000 0.454 220 N N 0.286 118.997 118.700 0.017 0.000 2.216 220 N HA -0.070 4.673 4.740 0.004 0.000 0.183 220 N C 1.638 177.222 175.510 0.123 0.000 1.017 220 N CA 0.846 53.959 53.050 0.105 0.000 0.861 220 N CB -0.289 38.305 38.487 0.179 0.000 0.986 220 N HN 0.358 nan 8.380 nan 0.000 0.428 221 Y N 1.751 121.991 120.300 -0.101 0.000 2.200 221 Y HA -0.063 4.491 4.550 0.006 0.000 0.290 221 Y C 1.774 177.674 175.900 -0.000 0.000 1.137 221 Y CA 1.049 59.132 58.100 -0.028 0.000 1.163 221 Y CB -0.647 37.816 38.460 0.005 0.000 0.988 221 Y HN 0.183 nan 8.280 nan 0.000 0.518 222 G N 0.002 108.814 108.800 0.020 0.000 2.566 222 G HA2 -0.310 3.652 3.960 0.004 0.000 0.280 222 G HA3 -0.310 3.652 3.960 0.004 0.000 0.280 222 G C -2.254 172.573 174.900 -0.121 0.000 1.225 222 G CA -0.261 44.810 45.100 -0.047 0.000 0.966 222 G HN 0.353 nan 8.290 nan 0.000 0.560 223 P HA 0.432 nan 4.420 nan 0.000 0.274 223 P C -2.061 175.218 177.300 -0.035 0.000 1.231 223 P CA -0.935 62.112 63.100 -0.088 0.000 0.790 223 P CB 0.256 31.904 31.700 -0.087 0.000 0.951 224 P HA 0.345 nan 4.420 nan 0.000 0.282 224 P C -0.862 176.428 177.300 -0.017 0.000 1.249 224 P CA -0.589 62.498 63.100 -0.023 0.000 0.806 224 P CB 0.690 32.388 31.700 -0.003 0.000 0.984 225 A N 3.885 126.689 122.820 -0.026 0.000 2.511 225 A HA 0.279 4.601 4.320 0.004 0.000 0.242 225 A C 0.218 177.834 177.584 0.052 0.000 1.069 225 A CA -0.109 51.931 52.037 0.005 0.000 0.763 225 A CB -0.163 18.829 19.000 -0.013 0.000 1.001 225 A HN 0.549 nan 8.150 nan 0.000 0.498 226 R N 1.967 122.521 120.500 0.090 0.000 2.476 226 R HA 0.308 4.650 4.340 0.004 0.000 0.305 226 R C -0.686 175.708 176.300 0.156 0.000 0.965 226 R CA -0.660 55.501 56.100 0.101 0.000 0.867 226 R CB 2.036 32.382 30.300 0.077 0.000 1.176 226 R HN 0.817 nan 8.270 nan 0.000 0.447 227 R N 1.313 121.895 120.500 0.138 0.000 2.623 227 R HA 0.146 4.489 4.340 0.004 0.000 0.271 227 R C 0.387 176.679 176.300 -0.014 0.000 1.043 227 R CA 0.081 56.223 56.100 0.071 0.000 1.083 227 R CB 0.555 30.846 30.300 -0.016 0.000 0.974 227 R HN 0.602 nan 8.270 nan 0.000 0.436 228 A N 2.075 124.798 122.820 -0.161 0.000 2.327 228 A HA 0.426 4.748 4.320 0.004 0.000 0.255 228 A C 0.637 178.190 177.584 -0.052 0.000 1.099 228 A CA 0.081 52.090 52.037 -0.047 0.000 0.801 228 A CB 0.197 19.080 19.000 -0.196 0.000 1.062 228 A HN 0.767 nan 8.150 nan 0.000 0.496 229 G N -1.971 106.890 108.800 0.103 0.000 2.588 229 G HA2 0.538 4.500 3.960 0.004 0.000 0.281 229 G HA3 0.538 4.500 3.960 0.004 0.000 0.281 229 G C 0.528 175.507 174.900 0.131 0.000 1.236 229 G CA 0.294 45.451 45.100 0.095 0.000 0.969 229 G HN 2.321 nan 8.290 nan 0.000 0.504 230 V N -2.994 117.002 119.914 0.136 0.000 5.578 230 V HA -0.192 3.930 4.120 0.004 0.000 0.275 230 V C -0.169 175.958 176.094 0.054 0.000 0.642 230 V CA 0.658 63.038 62.300 0.132 0.000 0.613 230 V CB -2.541 29.411 31.823 0.215 0.000 0.301 230 V HN 0.507 nan 8.190 nan 0.000 0.782 231 L N 1.405 122.617 121.223 -0.018 0.000 2.292 231 L HA 0.475 4.818 4.340 0.004 0.000 0.284 231 L C 1.847 178.722 176.870 0.010 0.000 1.065 231 L CA -0.033 54.770 54.840 -0.062 0.000 0.806 231 L CB 1.184 43.128 42.059 -0.192 0.000 1.175 231 L HN 0.558 nan 8.230 nan 0.000 0.431 232 H N 2.155 121.186 119.070 -0.064 0.000 2.293 232 H HA -0.111 4.447 4.556 0.004 0.000 0.300 232 H C -0.131 175.206 175.328 0.015 0.000 1.082 232 H CA 1.522 57.567 56.048 -0.004 0.000 1.308 232 H CB 0.675 30.444 29.762 0.012 0.000 1.375 232 H HN 0.643 nan 8.280 nan 0.000 0.495 233 D N 0.017 120.384 120.400 -0.056 0.000 2.421 233 D HA 0.067 4.710 4.640 0.004 0.000 0.254 233 D C 0.947 177.268 176.300 0.035 0.000 1.238 233 D CA -0.007 53.938 54.000 -0.092 0.000 0.919 233 D CB 1.295 42.069 40.800 -0.044 0.000 1.152 233 D HN 0.355 nan 8.370 nan 0.000 0.552 234 T N 1.372 115.932 114.554 0.010 0.000 2.821 234 T HA -0.110 4.242 4.350 0.004 0.000 0.267 234 T C 2.041 176.815 174.700 0.125 0.000 1.046 234 T CA 0.463 62.600 62.100 0.062 0.000 1.139 234 T CB 0.051 68.927 68.868 0.012 0.000 0.871 234 T HN 0.358 nan 8.240 nan 0.000 0.454 235 I N 2.411 123.020 120.570 0.065 0.000 2.202 235 I HA 0.010 4.183 4.170 0.004 0.000 0.242 235 I C 3.025 179.181 176.117 0.065 0.000 1.091 235 I CA 1.578 62.912 61.300 0.056 0.000 1.368 235 I CB -1.922 36.093 38.000 0.025 0.000 1.058 235 I HN 0.441 nan 8.210 nan 0.000 0.410 236 G N -0.242 108.600 108.800 0.069 0.000 2.422 236 G HA2 -0.330 3.632 3.960 0.004 0.000 0.218 236 G HA3 -0.330 3.632 3.960 0.004 0.000 0.218 236 G C 1.774 176.723 174.900 0.081 0.000 1.146 236 G CA 0.761 45.902 45.100 0.068 0.000 0.769 236 G HN 0.408 nan 8.290 nan 0.000 0.547 237 Y N 1.856 122.161 120.300 0.008 0.000 2.114 237 Y HA -0.159 4.393 4.550 0.003 0.000 0.284 237 Y C 2.449 178.341 175.900 -0.012 0.000 1.143 237 Y CA 2.089 60.188 58.100 -0.001 0.000 1.135 237 Y CB -0.179 38.284 38.460 0.005 0.000 0.980 237 Y HN 0.181 nan 8.280 nan 0.000 0.499 238 D N 0.141 120.567 120.400 0.042 0.000 2.106 238 D HA -0.202 4.440 4.640 0.004 0.000 0.191 238 D C 2.249 178.478 176.300 -0.118 0.000 0.997 238 D CA 1.929 55.897 54.000 -0.053 0.000 0.834 238 D CB -0.357 40.478 40.800 0.059 0.000 0.956 238 D HN 0.416 nan 8.370 nan 0.000 0.448 239 R N -0.128 120.337 120.500 -0.058 0.000 2.096 239 R HA -0.042 4.300 4.340 0.004 0.000 0.235 239 R C 2.331 178.591 176.300 -0.067 0.000 1.127 239 R CA 1.338 57.413 56.100 -0.042 0.000 0.968 239 R CB -0.406 29.886 30.300 -0.014 0.000 0.861 239 R HN 0.141 nan 8.270 nan 0.000 0.440 240 T N 0.628 115.101 114.554 -0.134 0.000 2.777 240 T HA -0.079 4.273 4.350 0.004 0.000 0.266 240 T C 2.006 176.528 174.700 -0.296 0.000 1.040 240 T CA 1.243 63.220 62.100 -0.205 0.000 1.141 240 T CB -0.115 68.607 68.868 -0.243 0.000 0.868 240 T HN -0.016 nan 8.240 nan 0.000 0.444 241 V N 1.646 121.345 119.914 -0.358 0.000 2.287 241 V HA -0.202 3.921 4.120 0.004 0.000 0.248 241 V C 2.703 178.736 176.094 -0.103 0.000 1.053 241 V CA 1.950 64.100 62.300 -0.251 0.000 1.027 241 V CB -0.903 30.733 31.823 -0.311 0.000 0.646 241 V HN 0.434 nan 8.190 nan 0.000 0.447 242 S N -1.463 114.183 115.700 -0.090 0.000 2.368 242 S HA -0.251 4.221 4.470 0.004 0.000 0.225 242 S C 1.965 176.580 174.600 0.026 0.000 1.030 242 S CA 1.652 59.832 58.200 -0.033 0.000 0.999 242 S CB -0.548 62.640 63.200 -0.021 0.000 0.844 242 S HN 0.774 nan 8.310 nan 0.000 0.459 243 H N 0.889 119.919 119.070 -0.066 0.000 2.353 243 H HA -0.003 4.555 4.556 0.004 0.000 0.300 243 H C 2.068 177.403 175.328 0.013 0.000 1.090 243 H CA 1.440 57.478 56.048 -0.016 0.000 1.327 243 H CB -0.195 29.552 29.762 -0.025 0.000 1.383 243 H HN 0.341 nan 8.280 nan 0.000 0.508 244 I N 0.562 120.995 120.570 -0.229 0.000 2.163 244 I HA -0.300 3.872 4.170 0.004 0.000 0.243 244 I C 3.026 179.152 176.117 0.016 0.000 1.085 244 I CA 1.403 62.573 61.300 -0.216 0.000 1.347 244 I CB -0.327 37.524 38.000 -0.248 0.000 1.044 244 I HN 0.231 nan 8.210 nan 0.000 0.408 245 R N 0.521 121.089 120.500 0.115 0.000 2.080 245 R HA -0.249 4.094 4.340 0.004 0.000 0.236 245 R C 2.479 178.820 176.300 0.069 0.000 1.137 245 R CA 1.780 57.973 56.100 0.155 0.000 0.943 245 R CB -0.351 29.944 30.300 -0.008 0.000 0.846 245 R HN 0.316 nan 8.270 nan 0.000 0.431 246 Q N -0.286 119.530 119.800 0.028 0.000 2.061 246 Q HA -0.241 4.101 4.340 0.004 0.000 0.204 246 Q C 1.870 177.876 176.000 0.009 0.000 0.984 246 Q CA 1.937 57.753 55.803 0.021 0.000 0.846 246 Q CB -0.463 28.303 28.738 0.047 0.000 0.902 246 Q HN 0.492 nan 8.270 nan 0.000 0.421 247 Y N 0.564 120.777 120.300 -0.144 0.000 2.097 247 Y HA -0.276 4.277 4.550 0.003 0.000 0.282 247 Y C 2.237 178.087 175.900 -0.082 0.000 1.152 247 Y CA 2.361 60.374 58.100 -0.145 0.000 1.136 247 Y CB -0.564 37.726 38.460 -0.284 0.000 0.975 247 Y HN 0.203 nan 8.280 nan 0.000 0.498 248 A N 0.004 122.919 122.820 0.158 0.000 1.873 248 A HA -0.190 4.133 4.320 0.004 0.000 0.215 248 A C 2.106 179.686 177.584 -0.006 0.000 1.186 248 A CA 1.881 53.966 52.037 0.080 0.000 0.616 248 A CB -0.779 18.264 19.000 0.070 0.000 0.823 248 A HN 0.621 nan 8.150 nan 0.000 0.442 249 E N 0.183 120.391 120.200 0.012 0.000 2.110 249 E HA -0.154 4.199 4.350 0.004 0.000 0.193 249 E C 2.335 178.907 176.600 -0.046 0.000 0.988 249 E CA 1.464 57.861 56.400 -0.005 0.000 0.804 249 E CB -0.188 29.519 29.700 0.011 0.000 0.745 249 E HN 0.791 nan 8.360 nan 0.000 0.458 250 S N 0.568 116.224 115.700 -0.074 0.000 2.453 250 S HA -0.065 4.408 4.470 0.004 0.000 0.231 250 S C 1.678 176.201 174.600 -0.129 0.000 1.005 250 S CA 0.551 58.692 58.200 -0.099 0.000 0.949 250 S CB -0.034 63.098 63.200 -0.114 0.000 0.774 250 S HN 0.129 nan 8.310 nan 0.000 0.510 251 R N 0.701 121.105 120.500 -0.161 0.000 2.468 251 R HA 0.364 4.707 4.340 0.004 0.000 0.280 251 R C 0.014 176.247 176.300 -0.111 0.000 0.963 251 R CA 0.385 56.393 56.100 -0.153 0.000 1.083 251 R CB 0.201 30.370 30.300 -0.219 0.000 1.200 251 R HN 0.331 nan 8.270 nan 0.000 0.541 252 S N 0.700 116.346 115.700 -0.090 0.000 3.587 252 S HA -0.155 4.318 4.470 0.004 0.000 0.337 252 S C 0.193 174.725 174.600 -0.115 0.000 1.119 252 S CA 0.528 58.678 58.200 -0.085 0.000 0.976 252 S CB -1.508 61.644 63.200 -0.081 0.000 0.922 252 S HN 0.359 nan 8.310 nan 0.000 0.503 253 L N 1.134 122.294 121.223 -0.106 0.000 2.375 253 L HA 0.330 4.672 4.340 0.004 0.000 0.271 253 L C 0.880 177.658 176.870 -0.153 0.000 1.107 253 L CA -0.197 54.557 54.840 -0.143 0.000 0.806 253 L CB 0.792 42.811 42.059 -0.065 0.000 1.146 253 L HN 0.074 nan 8.230 nan 0.000 0.447 254 T N 2.190 116.594 114.554 -0.250 0.000 2.743 254 T HA 0.244 4.597 4.350 0.004 0.000 0.293 254 T C 0.048 174.655 174.700 -0.156 0.000 0.945 254 T CA -0.431 61.555 62.100 -0.189 0.000 1.030 254 T CB 1.072 69.807 68.868 -0.221 0.000 0.912 254 T HN 0.198 nan 8.240 nan 0.000 0.483 255 V N 6.152 125.882 119.914 -0.306 0.000 2.470 255 V HA 0.198 4.321 4.120 0.004 0.000 0.276 255 V C 0.339 175.956 176.094 -0.796 0.000 1.040 255 V CA -0.344 61.613 62.300 -0.572 0.000 1.008 255 V CB 0.163 31.466 31.823 -0.866 0.000 0.990 255 V HN 0.702 nan 8.190 nan 0.000 0.477 256 L N 6.380 127.260 121.223 -0.571 0.000 2.255 256 L HA 0.483 4.825 4.340 0.004 0.000 0.289 256 L C -0.215 176.388 176.870 -0.445 0.000 1.046 256 L CA -0.211 54.334 54.840 -0.492 0.000 0.816 256 L CB 0.548 42.350 42.059 -0.429 0.000 1.197 256 L HN 0.453 nan 8.230 nan 0.000 0.427 257 F N 0.697 120.623 119.950 -0.040 0.000 2.403 257 F HA 0.252 4.782 4.527 0.005 0.000 0.320 257 F C 1.655 177.471 175.800 0.027 0.000 1.176 257 F CA -0.032 57.962 58.000 -0.010 0.000 1.206 257 F CB 0.421 39.437 39.000 0.026 0.000 1.235 257 F HN 0.491 nan 8.300 nan 0.000 0.565 258 G N -0.783 108.163 108.800 0.244 0.000 2.402 258 G HA2 -0.137 3.825 3.960 0.004 0.000 0.216 258 G HA3 -0.137 3.825 3.960 0.004 0.000 0.216 258 G C 0.482 175.192 174.900 -0.317 0.000 1.162 258 G CA 0.714 45.804 45.100 -0.016 0.000 0.777 258 G HN 0.623 nan 8.290 nan 0.000 0.539 259 H N -0.409 118.802 119.070 0.235 0.000 3.083 259 H HA 0.179 4.738 4.556 0.004 0.000 0.217 259 H C -1.436 173.946 175.328 0.089 0.000 1.397 259 H CA -0.690 55.407 56.048 0.082 0.000 1.248 259 H CB 0.356 30.087 29.762 -0.052 0.000 2.199 259 H HN 0.247 nan 8.280 nan 0.000 0.521 260 D N 1.490 122.035 120.400 0.241 0.000 2.427 260 D HA 0.108 4.751 4.640 0.004 0.000 0.226 260 D C 1.318 177.761 176.300 0.238 0.000 1.076 260 D CA -0.341 53.795 54.000 0.225 0.000 0.849 260 D CB 1.354 42.333 40.800 0.299 0.000 1.052 260 D HN 0.290 nan 8.370 nan 0.000 0.515 261 R N 3.081 123.689 120.500 0.180 0.000 2.080 261 R HA -0.155 4.188 4.340 0.004 0.000 0.236 261 R C 1.481 177.906 176.300 0.209 0.000 1.137 261 R CA 1.549 57.761 56.100 0.188 0.000 0.943 261 R CB 0.253 30.627 30.300 0.123 0.000 0.846 261 R HN 0.534 nan 8.270 nan 0.000 0.431 262 E N -0.072 120.229 120.200 0.167 0.000 2.047 262 E HA -0.258 4.094 4.350 0.004 0.000 0.191 262 E C 2.103 178.810 176.600 0.177 0.000 0.987 262 E CA 1.199 57.688 56.400 0.148 0.000 0.799 262 E CB -0.083 29.688 29.700 0.118 0.000 0.752 262 E HN 0.440 nan 8.360 nan 0.000 0.449 263 Q N 0.061 119.997 119.800 0.227 0.000 2.084 263 Q HA -0.201 4.142 4.340 0.004 0.000 0.202 263 Q C 1.998 178.152 176.000 0.257 0.000 0.978 263 Q CA 1.231 57.182 55.803 0.248 0.000 0.844 263 Q CB -0.121 28.817 28.738 0.333 0.000 0.898 263 Q HN 0.215 nan 8.270 nan 0.000 0.426 264 F N 0.570 120.605 119.950 0.142 0.000 2.234 264 F HA -0.042 4.487 4.527 0.003 0.000 0.299 264 F C 2.050 177.913 175.800 0.104 0.000 1.087 264 F CA 1.135 59.212 58.000 0.128 0.000 1.340 264 F CB -0.431 38.651 39.000 0.137 0.000 1.031 264 F HN 0.153 nan 8.300 nan 0.000 0.500 265 A N -0.515 122.387 122.820 0.136 0.000 1.978 265 A HA -0.216 4.106 4.320 0.004 0.000 0.220 265 A C 2.313 179.892 177.584 -0.007 0.000 1.170 265 A CA 1.999 54.060 52.037 0.040 0.000 0.636 265 A CB -1.278 17.772 19.000 0.084 0.000 0.810 265 A HN 0.466 nan 8.150 nan 0.000 0.448 266 S N -0.995 114.724 115.700 0.031 0.000 2.527 266 S HA 0.239 4.712 4.470 0.004 0.000 0.222 266 S C 0.560 175.180 174.600 0.035 0.000 0.985 266 S CA -0.224 58.001 58.200 0.041 0.000 0.921 266 S CB -0.561 62.687 63.200 0.081 0.000 0.772 266 S HN 0.358 nan 8.310 nan 0.000 0.529 267 L N 2.270 123.473 121.223 -0.033 0.000 2.375 267 L HA 0.380 4.722 4.340 0.004 0.000 0.271 267 L C 0.115 176.968 176.870 -0.028 0.000 1.107 267 L CA -0.999 53.851 54.840 0.017 0.000 0.806 267 L CB 0.600 42.602 42.059 -0.095 0.000 1.146 267 L HN 0.165 nan 8.230 nan 0.000 0.447 268 I N 3.124 123.737 120.570 0.072 0.000 2.533 268 I HA 0.113 4.285 4.170 0.004 0.000 0.284 268 I C 0.454 176.545 176.117 -0.043 0.000 1.109 268 I CA -0.181 61.071 61.300 -0.079 0.000 1.412 268 I CB 0.348 38.171 38.000 -0.295 0.000 1.396 268 I HN 0.485 nan 8.210 nan 0.000 0.543 269 K N 4.086 124.443 120.400 -0.070 0.000 2.090 269 K HA 0.251 4.573 4.320 0.004 0.000 0.249 269 K C 1.268 177.901 176.600 0.054 0.000 0.995 269 K CA -0.325 55.942 56.287 -0.034 0.000 0.914 269 K CB 0.733 33.196 32.500 -0.063 0.000 1.057 269 K HN 0.628 nan 8.250 nan 0.000 0.462 270 S N -0.550 115.224 115.700 0.124 0.000 2.419 270 S HA -0.174 4.298 4.470 0.004 0.000 0.235 270 S C 1.622 176.330 174.600 0.181 0.000 1.019 270 S CA 1.902 60.246 58.200 0.241 0.000 0.982 270 S CB -0.782 62.556 63.200 0.229 0.000 0.789 270 S HN 0.709 nan 8.310 nan 0.000 0.490 271 T N -1.091 113.520 114.554 0.095 0.000 3.035 271 T HA 0.029 4.381 4.350 0.004 0.000 0.268 271 T C 0.962 175.697 174.700 0.058 0.000 1.109 271 T CA 1.091 63.230 62.100 0.066 0.000 1.119 271 T CB -0.229 68.661 68.868 0.036 0.000 0.900 271 T HN 0.405 nan 8.240 nan 0.000 0.503 272 D N 0.442 120.871 120.400 0.047 0.000 2.473 272 D HA 0.382 5.025 4.640 0.004 0.000 0.230 272 D C 1.174 177.471 176.300 -0.005 0.000 1.097 272 D CA 0.656 54.662 54.000 0.009 0.000 0.861 272 D CB 1.181 41.965 40.800 -0.028 0.000 1.114 272 D HN 0.601 nan 8.370 nan 0.000 0.500 273 G N 0.376 109.193 108.800 0.029 0.000 2.336 273 G HA2 0.397 4.360 3.960 0.004 0.000 0.286 273 G HA3 0.397 4.360 3.960 0.004 0.000 0.286 273 G C -1.826 173.065 174.900 -0.014 0.000 1.269 273 G CA -0.539 44.540 45.100 -0.036 0.000 0.873 273 G HN 0.108 nan 8.290 nan 0.000 0.494 274 F N -2.405 117.328 119.950 -0.363 0.000 2.779 274 F HA 0.827 5.357 4.527 0.004 0.000 0.316 274 F C -2.040 173.456 175.800 -0.507 0.000 1.164 274 F CA -1.980 55.702 58.000 -0.529 0.000 0.924 274 F CB 1.068 39.450 39.000 -1.031 0.000 1.348 274 F HN 0.532 nan 8.300 nan 0.000 0.467 275 Y N 0.847 121.131 120.300 -0.026 0.000 2.377 275 Y HA 0.580 5.133 4.550 0.004 0.000 0.339 275 Y C -0.091 175.897 175.900 0.146 0.000 1.011 275 Y CA -0.623 57.497 58.100 0.033 0.000 1.093 275 Y CB 1.837 40.410 38.460 0.189 0.000 1.201 275 Y HN 0.716 nan 8.280 nan 0.000 0.455 276 E N 0.000 120.333 120.200 0.222 0.000 2.725 276 E HA 0.000 4.352 4.350 0.004 0.000 0.291 276 E CA 0.000 56.520 56.400 0.200 0.000 0.976 276 E CB 0.000 29.837 29.700 0.228 0.000 0.812 276 E HN 0.000 nan 8.360 nan 0.000 0.440