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 1ki9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKNKLVVVTG VPGVGGTTIT QKAMEKLSEE GINYKMVNFG TVMFEVAQEE DATA SEQUENCE NLVEDRDQMR KLDPDTQKRI QKLAGRKIAE MVKESPVVVD THSTIKTPKG DATA SEQUENCE YLPGLPVWVL NELNPDIIIV VETSGDEILI RRLNDETRNR DLETTAGIEE DATA SEQUENCE HQIMNRAAAM TYGVLTGATV KIIQNKNNLL DYAVEELISV LR 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 0.000 176.261 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 K N 1.154 121.503 120.400 -0.085 0.000 2.548 2 K HA 0.387 4.707 4.320 -0.000 0.000 0.301 2 K C -0.803 175.751 176.600 -0.077 0.000 1.874 2 K CA -0.128 56.119 56.287 -0.066 0.000 1.033 2 K CB 0.160 32.631 32.500 -0.048 0.000 3.154 2 K HN 0.880 nan 8.250 nan 0.000 0.919 3 N N 1.643 120.303 118.700 -0.067 0.000 2.319 3 N HA 0.485 5.225 4.740 -0.000 0.000 0.305 3 N C -1.274 174.202 175.510 -0.057 0.000 1.103 3 N CA -0.302 52.715 53.050 -0.055 0.000 0.815 3 N CB 2.689 41.160 38.487 -0.026 0.000 1.288 3 N HN 0.208 nan 8.380 nan 0.000 0.493 4 K N 1.291 121.670 120.400 -0.034 0.000 2.214 4 K HA 0.146 4.466 4.320 -0.000 0.000 0.381 4 K C -2.306 174.347 176.600 0.090 0.000 1.577 4 K CA -0.293 56.006 56.287 0.021 0.000 1.215 4 K CB -0.166 32.338 32.500 0.007 0.000 1.416 4 K HN 0.569 nan 8.250 nan 0.000 0.465 5 L N 5.509 126.783 121.223 0.085 0.000 2.295 5 L HA 0.805 5.145 4.340 -0.000 0.000 0.285 5 L C -1.081 175.844 176.870 0.091 0.000 1.035 5 L CA -0.635 54.263 54.840 0.096 0.000 0.806 5 L CB 1.524 43.614 42.059 0.052 0.000 1.214 5 L HN 0.524 nan 8.230 nan 0.000 0.426 6 V N 4.598 124.567 119.914 0.092 0.000 3.007 6 V HA 0.570 4.690 4.120 -0.000 0.000 0.311 6 V C -0.477 175.616 176.094 -0.001 0.000 1.120 6 V CA -0.891 61.429 62.300 0.034 0.000 0.980 6 V CB 2.350 34.176 31.823 0.006 0.000 1.033 6 V HN 0.562 nan 8.190 nan 0.000 0.429 7 V N 0.606 120.503 119.914 -0.028 0.000 2.487 7 V HA 0.836 4.956 4.120 -0.000 0.000 0.298 7 V C -0.702 175.364 176.094 -0.047 0.000 1.028 7 V CA -0.667 61.605 62.300 -0.047 0.000 0.860 7 V CB 1.551 33.320 31.823 -0.089 0.000 0.991 7 V HN 0.550 nan 8.190 nan 0.000 0.427 8 V N 4.917 124.798 119.914 -0.054 0.000 2.370 8 V HA 0.720 4.840 4.120 -0.000 0.000 0.283 8 V C 0.588 176.649 176.094 -0.056 0.000 1.023 8 V CA 0.325 62.593 62.300 -0.054 0.000 0.857 8 V CB 1.638 33.423 31.823 -0.063 0.000 0.985 8 V HN 1.204 nan 8.190 nan 0.000 0.443 9 T N 1.297 115.828 114.554 -0.038 0.000 2.924 9 T HA 0.955 5.305 4.350 -0.000 0.000 0.291 9 T C -0.152 174.537 174.700 -0.020 0.000 1.045 9 T CA -0.502 61.581 62.100 -0.028 0.000 1.015 9 T CB 2.219 71.094 68.868 0.012 0.000 1.103 9 T HN 1.234 nan 8.240 nan 0.000 0.496 10 G N 0.300 109.103 108.800 0.005 0.000 2.442 10 G HA2 0.516 4.476 3.960 -0.000 0.000 0.296 10 G HA3 0.516 4.476 3.960 -0.000 0.000 0.296 10 G C -0.653 174.269 174.900 0.035 0.000 1.564 10 G CA -0.265 44.830 45.100 -0.007 0.000 0.828 10 G HN 1.592 nan 8.290 nan 0.000 0.571 11 V N -0.594 119.285 119.914 -0.059 0.000 2.924 11 V HA 0.648 4.768 4.120 -0.000 0.000 0.305 11 V C -2.142 173.986 176.094 0.057 0.000 1.073 11 V CA -1.716 60.544 62.300 -0.066 0.000 1.098 11 V CB 0.914 32.644 31.823 -0.156 0.000 1.000 11 V HN 0.510 nan 8.190 nan 0.000 0.484 12 P HA 0.302 nan 4.420 nan 0.000 0.261 12 P C 0.911 178.250 177.300 0.065 0.000 1.183 12 P CA 1.809 64.973 63.100 0.107 0.000 0.761 12 P CB 0.523 32.284 31.700 0.102 0.000 0.785 13 G N 1.996 110.828 108.800 0.054 0.000 2.259 13 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 13 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 13 G C 0.872 175.786 174.900 0.024 0.000 1.001 13 G CA 0.165 45.286 45.100 0.035 0.000 0.627 13 G HN 0.508 nan 8.290 nan 0.000 0.501 14 V N -0.591 119.335 119.914 0.020 0.000 2.970 14 V HA 0.450 4.570 4.120 -0.000 0.000 0.260 14 V C 2.028 178.127 176.094 0.008 0.000 1.100 14 V CA 1.621 63.926 62.300 0.008 0.000 1.122 14 V CB -0.753 31.068 31.823 -0.003 0.000 0.721 14 V HN 2.353 nan 8.190 nan 0.000 0.483 15 G N -0.124 108.683 108.800 0.012 0.000 2.256 15 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.272 15 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.272 15 G C 0.780 175.678 174.900 -0.002 0.000 1.076 15 G CA 0.372 45.476 45.100 0.007 0.000 0.882 15 G HN 1.137 nan 8.290 nan 0.000 0.497 16 G N -0.160 108.636 108.800 -0.007 0.000 2.408 16 G HA2 0.043 4.003 3.960 -0.000 0.000 0.217 16 G HA3 0.043 4.003 3.960 -0.000 0.000 0.217 16 G C 1.911 176.796 174.900 -0.026 0.000 1.150 16 G CA 2.149 47.237 45.100 -0.020 0.000 0.776 16 G HN 1.403 nan 8.290 nan 0.000 0.542 17 T N -0.671 113.870 114.554 -0.021 0.000 2.674 17 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 17 T C 2.337 177.028 174.700 -0.016 0.000 1.039 17 T CA 2.134 64.221 62.100 -0.021 0.000 1.150 17 T CB -1.053 67.807 68.868 -0.013 0.000 0.864 17 T HN 0.169 nan 8.240 nan 0.000 0.427 18 T N 3.971 118.520 114.554 -0.008 0.000 2.570 18 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 18 T C 2.018 176.711 174.700 -0.011 0.000 1.071 18 T CA 2.086 64.183 62.100 -0.006 0.000 1.172 18 T CB -0.848 68.020 68.868 0.001 0.000 0.864 18 T HN 0.746 nan 8.240 nan 0.000 0.421 19 I N 0.385 120.947 120.570 -0.013 0.000 2.530 19 I HA -0.148 4.022 4.170 -0.000 0.000 0.257 19 I C 2.129 178.227 176.117 -0.032 0.000 1.179 19 I CA 1.405 62.695 61.300 -0.017 0.000 1.440 19 I CB -0.944 37.047 38.000 -0.013 0.000 1.087 19 I HN 0.117 nan 8.210 nan 0.000 0.440 20 T N 0.641 115.171 114.554 -0.039 0.000 2.851 20 T HA -0.074 4.276 4.350 -0.000 0.000 0.262 20 T C 1.908 176.580 174.700 -0.047 0.000 1.043 20 T CA 1.176 63.241 62.100 -0.059 0.000 1.140 20 T CB -0.118 68.713 68.868 -0.062 0.000 0.872 20 T HN 0.411 nan 8.240 nan 0.000 0.446 21 Q N 1.359 121.143 119.800 -0.027 0.000 2.050 21 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 21 Q C 2.330 178.322 176.000 -0.013 0.000 0.980 21 Q CA 1.465 57.259 55.803 -0.015 0.000 0.840 21 Q CB -0.461 28.273 28.738 -0.007 0.000 0.898 21 Q HN 0.320 nan 8.270 nan 0.000 0.424 22 K N 0.860 121.251 120.400 -0.015 0.000 1.991 22 K HA -0.087 4.233 4.320 -0.000 0.000 0.212 22 K C 2.047 178.636 176.600 -0.018 0.000 1.049 22 K CA 1.528 57.807 56.287 -0.014 0.000 0.932 22 K CB -0.732 31.760 32.500 -0.014 0.000 0.717 22 K HN 0.226 nan 8.250 nan 0.000 0.441 23 A N 0.605 123.407 122.820 -0.030 0.000 1.903 23 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 23 A C 2.223 179.791 177.584 -0.026 0.000 1.191 23 A CA 2.341 54.355 52.037 -0.038 0.000 0.638 23 A CB -0.644 18.315 19.000 -0.068 0.000 0.823 23 A HN 0.326 nan 8.150 nan 0.000 0.451 24 M N -1.081 118.501 119.600 -0.029 0.000 2.202 24 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 24 M C 2.062 178.378 176.300 0.026 0.000 1.063 24 M CA 1.751 57.056 55.300 0.008 0.000 1.097 24 M CB -0.453 32.154 32.600 0.011 0.000 1.382 24 M HN 0.547 nan 8.290 nan 0.000 0.413 25 E N 0.311 120.517 120.200 0.011 0.000 2.028 25 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 25 E C 1.885 178.493 176.600 0.013 0.000 0.988 25 E CA 1.017 57.424 56.400 0.012 0.000 0.799 25 E CB -0.065 29.638 29.700 0.005 0.000 0.755 25 E HN 0.447 nan 8.360 nan 0.000 0.447 26 K N 0.516 120.919 120.400 0.005 0.000 2.280 26 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 26 K C 2.066 178.676 176.600 0.015 0.000 1.047 26 K CA 0.651 56.941 56.287 0.004 0.000 0.942 26 K CB 0.016 32.512 32.500 -0.006 0.000 0.739 26 K HN 0.166 nan 8.250 nan 0.000 0.457 27 L N 0.065 121.306 121.223 0.030 0.000 2.162 27 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 27 L C 2.228 179.130 176.870 0.053 0.000 1.086 27 L CA 0.600 55.472 54.840 0.053 0.000 0.778 27 L CB -0.133 41.985 42.059 0.098 0.000 0.928 27 L HN 0.038 nan 8.230 nan 0.000 0.446 28 S N 0.210 115.939 115.700 0.048 0.000 2.400 28 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 28 S C 1.393 176.006 174.600 0.022 0.000 1.025 28 S CA 1.472 59.694 58.200 0.037 0.000 0.993 28 S CB -0.307 62.912 63.200 0.032 0.000 0.808 28 S HN 0.568 nan 8.310 nan 0.000 0.478 29 E N 0.640 120.851 120.200 0.018 0.000 2.359 29 E HA 0.115 4.465 4.350 -0.000 0.000 0.187 29 E C 0.866 177.473 176.600 0.011 0.000 1.081 29 E CA 0.146 56.553 56.400 0.011 0.000 0.929 29 E CB 0.013 29.718 29.700 0.008 0.000 1.086 29 E HN 0.507 nan 8.360 nan 0.000 0.462 30 E N -0.534 119.675 120.200 0.015 0.000 2.676 30 E HA 0.153 4.503 4.350 -0.000 0.000 0.225 30 E C 0.968 177.576 176.600 0.012 0.000 0.944 30 E CA 0.457 56.866 56.400 0.014 0.000 1.156 30 E CB 0.576 30.288 29.700 0.020 0.000 1.117 30 E HN 0.370 nan 8.360 nan 0.000 0.523 31 G N 1.208 110.014 108.800 0.011 0.000 2.317 31 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.227 31 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.227 31 G C 0.112 175.012 174.900 -0.001 0.000 1.042 31 G CA 0.111 45.213 45.100 0.002 0.000 0.623 31 G HN 0.151 nan 8.290 nan 0.000 0.509 32 I N 2.821 123.398 120.570 0.013 0.000 2.471 32 I HA 0.295 4.465 4.170 -0.000 0.000 0.294 32 I C -0.084 176.056 176.117 0.038 0.000 1.123 32 I CA -0.096 61.209 61.300 0.008 0.000 1.336 32 I CB 0.401 38.440 38.000 0.066 0.000 1.430 32 I HN 0.188 nan 8.210 nan 0.000 0.533 33 N N 5.993 124.682 118.700 -0.017 0.000 2.546 33 N HA 0.316 5.056 4.740 -0.000 0.000 0.238 33 N C -1.029 174.482 175.510 0.001 0.000 0.984 33 N CA -0.518 52.546 53.050 0.022 0.000 0.935 33 N CB 0.541 39.031 38.487 0.005 0.000 1.122 33 N HN 0.319 nan 8.380 nan 0.000 0.510 34 Y N 1.027 121.327 120.300 -0.000 0.000 2.299 34 Y HA 0.187 4.737 4.550 -0.000 0.000 0.326 34 Y C 0.874 176.775 175.900 0.002 0.000 1.164 34 Y CA -0.188 57.912 58.100 0.001 0.000 1.234 34 Y CB 0.986 39.446 38.460 0.001 0.000 1.219 34 Y HN 0.218 nan 8.280 nan 0.000 0.497 35 K N 5.470 125.963 120.400 0.155 0.000 2.264 35 K HA 0.279 4.599 4.320 -0.000 0.000 0.277 35 K C -0.600 176.067 176.600 0.112 0.000 1.067 35 K CA -0.459 55.886 56.287 0.097 0.000 0.900 35 K CB 0.489 33.021 32.500 0.052 0.000 1.124 35 K HN 0.719 nan 8.250 nan 0.000 0.469 36 M N 4.987 124.637 119.600 0.084 0.000 2.288 36 M HA 0.348 4.828 4.480 -0.000 0.000 0.334 36 M C -1.380 174.947 176.300 0.046 0.000 1.150 36 M CA -0.503 54.833 55.300 0.059 0.000 1.118 36 M CB 1.456 34.075 32.600 0.032 0.000 1.501 36 M HN 0.549 nan 8.290 nan 0.000 0.462 37 V N 4.602 124.541 119.914 0.043 0.000 3.098 37 V HA 0.321 4.441 4.120 -0.000 0.000 0.294 37 V C -1.386 174.735 176.094 0.045 0.000 1.351 37 V CA -0.939 61.384 62.300 0.039 0.000 0.999 37 V CB 2.368 34.214 31.823 0.039 0.000 1.104 37 V HN 1.011 nan 8.190 nan 0.000 0.438 38 N N 4.069 122.792 118.700 0.040 0.000 2.455 38 N HA 0.190 4.930 4.740 -0.000 0.000 0.280 38 N C 0.504 176.062 175.510 0.080 0.000 1.055 38 N CA -0.143 52.938 53.050 0.052 0.000 0.961 38 N CB 1.424 39.932 38.487 0.035 0.000 1.121 38 N HN 0.765 nan 8.380 nan 0.000 0.476 39 F N 3.418 123.360 119.950 -0.012 0.000 2.134 39 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 39 F C 2.121 177.943 175.800 0.037 0.000 1.097 39 F CA 1.875 59.878 58.000 0.006 0.000 1.264 39 F CB -0.181 38.811 39.000 -0.013 0.000 1.001 39 F HN 0.680 nan 8.300 nan 0.000 0.479 40 G N -0.798 108.076 108.800 0.124 0.000 2.446 40 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 40 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 40 G C 1.624 176.533 174.900 0.014 0.000 1.168 40 G CA 1.419 46.560 45.100 0.068 0.000 0.771 40 G HN 0.360 nan 8.290 nan 0.000 0.551 41 T N 0.992 115.564 114.554 0.029 0.000 2.580 41 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 41 T C 2.515 177.235 174.700 0.034 0.000 1.063 41 T CA 1.670 63.811 62.100 0.068 0.000 1.170 41 T CB -0.579 68.320 68.868 0.050 0.000 0.863 41 T HN 0.044 nan 8.240 nan 0.000 0.418 42 V N 1.521 121.387 119.914 -0.080 0.000 2.282 42 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 42 V C 2.540 178.536 176.094 -0.163 0.000 1.057 42 V CA 1.924 64.139 62.300 -0.141 0.000 1.032 42 V CB -0.676 31.016 31.823 -0.219 0.000 0.645 42 V HN 0.489 nan 8.190 nan 0.000 0.447 43 M N -1.420 118.027 119.600 -0.256 0.000 2.108 43 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 43 M C 2.140 178.462 176.300 0.036 0.000 1.066 43 M CA 2.124 57.330 55.300 -0.156 0.000 1.107 43 M CB -0.485 32.026 32.600 -0.147 0.000 1.356 43 M HN 0.456 nan 8.290 nan 0.000 0.406 44 F N 1.485 121.380 119.950 -0.091 0.000 2.113 44 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 44 F C 2.086 177.858 175.800 -0.046 0.000 1.103 44 F CA 1.668 59.639 58.000 -0.048 0.000 1.248 44 F CB -0.586 38.395 39.000 -0.032 0.000 0.999 44 F HN 0.146 nan 8.300 nan 0.000 0.475 45 E N -0.273 119.844 120.200 -0.137 0.000 2.130 45 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 45 E C 2.331 178.820 176.600 -0.185 0.000 0.998 45 E CA 1.649 57.902 56.400 -0.245 0.000 0.806 45 E CB -0.416 29.206 29.700 -0.130 0.000 0.738 45 E HN 0.316 nan 8.360 nan 0.000 0.459 46 V N 1.205 121.052 119.914 -0.112 0.000 2.379 46 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 46 V C 2.299 178.354 176.094 -0.065 0.000 1.044 46 V CA 1.695 63.948 62.300 -0.079 0.000 1.036 46 V CB -0.568 31.219 31.823 -0.059 0.000 0.664 46 V HN 0.305 nan 8.190 nan 0.000 0.453 47 A N -0.932 121.864 122.820 -0.041 0.000 2.070 47 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 47 A C 2.152 179.704 177.584 -0.054 0.000 1.159 47 A CA 1.642 53.675 52.037 -0.007 0.000 0.656 47 A CB -0.352 18.697 19.000 0.081 0.000 0.800 47 A HN 0.655 nan 8.150 nan 0.000 0.453 48 Q N -1.058 118.648 119.800 -0.157 0.000 2.096 48 Q HA -0.127 4.213 4.340 -0.000 0.000 0.197 48 Q C 2.032 177.960 176.000 -0.119 0.000 0.964 48 Q CA 1.277 56.967 55.803 -0.188 0.000 0.838 48 Q CB -0.126 28.392 28.738 -0.367 0.000 0.906 48 Q HN 0.840 nan 8.270 nan 0.000 0.444 49 E N 0.763 120.897 120.200 -0.111 0.000 2.265 49 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 49 E C 1.030 177.600 176.600 -0.050 0.000 0.996 49 E CA 0.688 57.043 56.400 -0.075 0.000 0.832 49 E CB 0.316 29.976 29.700 -0.067 0.000 0.756 49 E HN 0.212 nan 8.360 nan 0.000 0.491 50 E N 0.727 120.900 120.200 -0.045 0.000 2.489 50 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 50 E C -0.111 176.476 176.600 -0.021 0.000 1.057 50 E CA -0.021 56.364 56.400 -0.027 0.000 0.866 50 E CB 0.058 29.747 29.700 -0.018 0.000 0.916 50 E HN 0.262 nan 8.360 nan 0.000 0.500 51 N N 0.788 119.470 118.700 -0.030 0.000 2.725 51 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 51 N C 0.588 176.096 175.510 -0.004 0.000 1.031 51 N CA 0.496 53.533 53.050 -0.021 0.000 0.720 51 N CB -1.394 37.083 38.487 -0.017 0.000 0.930 51 N HN 0.300 nan 8.380 nan 0.000 0.543 52 L N -1.294 119.930 121.223 0.003 0.000 2.408 52 L HA 0.158 4.498 4.340 -0.000 0.000 0.215 52 L C 1.076 177.973 176.870 0.046 0.000 1.081 52 L CA 0.463 55.316 54.840 0.022 0.000 0.840 52 L CB 0.314 42.389 42.059 0.026 0.000 1.002 52 L HN 0.178 nan 8.230 nan 0.000 0.468 53 V N -5.349 114.602 119.914 0.062 0.000 3.206 53 V HA 0.431 4.551 4.120 -0.000 0.000 0.305 53 V C 0.207 176.376 176.094 0.125 0.000 1.257 53 V CA -0.770 61.599 62.300 0.116 0.000 1.057 53 V CB 2.519 34.471 31.823 0.214 0.000 1.075 53 V HN -0.035 nan 8.190 nan 0.000 0.443 54 E N 1.304 121.600 120.200 0.159 0.000 2.176 54 E HA 0.115 4.465 4.350 -0.000 0.000 0.194 54 E C 0.011 176.791 176.600 0.301 0.000 0.947 54 E CA 1.133 57.623 56.400 0.151 0.000 0.960 54 E CB 0.461 30.216 29.700 0.091 0.000 1.002 54 E HN 1.054 nan 8.360 nan 0.000 0.479 55 D N -1.395 119.144 120.400 0.232 0.000 2.442 55 D HA 0.247 4.887 4.640 -0.000 0.000 0.254 55 D C 1.077 177.295 176.300 -0.136 0.000 1.069 55 D CA -0.591 53.502 54.000 0.154 0.000 1.017 55 D CB 1.006 41.827 40.800 0.036 0.000 1.172 55 D HN -0.118 nan 8.370 nan 0.000 0.561 56 R N -0.727 119.422 120.500 -0.586 0.000 2.066 56 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 56 R C 0.663 176.776 176.300 -0.312 0.000 1.131 56 R CA 1.232 56.853 56.100 -0.799 0.000 0.955 56 R CB -0.326 29.535 30.300 -0.732 0.000 0.851 56 R HN 0.533 nan 8.270 nan 0.000 0.432 57 D N 0.375 120.666 120.400 -0.182 0.000 2.390 57 D HA -0.108 4.532 4.640 -0.000 0.000 0.235 57 D C 1.388 177.659 176.300 -0.049 0.000 1.040 57 D CA 0.678 54.623 54.000 -0.091 0.000 0.923 57 D CB 0.127 40.890 40.800 -0.062 0.000 0.886 57 D HN 0.237 nan 8.370 nan 0.000 0.532 58 Q N -0.886 118.889 119.800 -0.041 0.000 2.402 58 Q HA 0.127 4.467 4.340 -0.000 0.000 0.206 58 Q C 1.598 177.611 176.000 0.020 0.000 0.919 58 Q CA 0.231 56.039 55.803 0.009 0.000 0.923 58 Q CB 0.267 29.034 28.738 0.048 0.000 1.048 58 Q HN 0.258 nan 8.270 nan 0.000 0.515 59 M N -0.352 119.250 119.600 0.005 0.000 2.556 59 M HA 0.033 4.513 4.480 -0.000 0.000 0.245 59 M C 1.798 178.110 176.300 0.019 0.000 1.128 59 M CA 0.129 55.446 55.300 0.029 0.000 1.069 59 M CB 0.192 32.813 32.600 0.036 0.000 1.469 59 M HN 0.068 nan 8.290 nan 0.000 0.494 60 R N 2.968 123.468 120.500 0.001 0.000 2.088 60 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 60 R C 0.343 176.653 176.300 0.016 0.000 1.136 60 R CA 1.564 57.667 56.100 0.004 0.000 0.926 60 R CB -0.342 29.954 30.300 -0.007 0.000 0.837 60 R HN 0.362 nan 8.270 nan 0.000 0.429 61 K N 1.645 122.053 120.400 0.014 0.000 2.231 61 K HA 0.321 4.641 4.320 -0.000 0.000 0.275 61 K C -0.837 175.777 176.600 0.024 0.000 1.105 61 K CA -0.390 55.907 56.287 0.017 0.000 0.931 61 K CB 0.632 33.139 32.500 0.012 0.000 1.296 61 K HN -0.005 nan 8.250 nan 0.000 0.446 62 L N 2.017 123.258 121.223 0.030 0.000 2.493 62 L HA 0.230 4.570 4.340 -0.000 0.000 0.265 62 L C -1.251 175.638 176.870 0.032 0.000 0.954 62 L CA -0.292 54.568 54.840 0.034 0.000 0.844 62 L CB 1.991 44.077 42.059 0.045 0.000 1.302 62 L HN 0.698 nan 8.230 nan 0.000 0.405 63 D N 6.054 126.467 120.400 0.023 0.000 2.877 63 D HA -0.057 4.583 4.640 -0.000 0.000 0.220 63 D C -1.650 174.660 176.300 0.018 0.000 1.089 63 D CA -0.001 54.009 54.000 0.015 0.000 0.811 63 D CB 1.155 41.959 40.800 0.007 0.000 1.162 63 D HN 0.424 nan 8.370 nan 0.000 0.513 64 P HA -0.172 nan 4.420 nan 0.000 0.216 64 P C 0.558 177.851 177.300 -0.012 0.000 1.154 64 P CA 1.148 64.259 63.100 0.019 0.000 0.865 64 P CB 0.165 31.875 31.700 0.016 0.000 0.789 65 D N -1.976 118.402 120.400 -0.037 0.000 2.224 65 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 65 D C 1.767 178.029 176.300 -0.065 0.000 0.965 65 D CA 1.145 55.096 54.000 -0.081 0.000 0.852 65 D CB -0.649 40.107 40.800 -0.075 0.000 0.947 65 D HN 0.178 nan 8.370 nan 0.000 0.494 66 T N 1.002 115.542 114.554 -0.023 0.000 2.770 66 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 66 T C 1.966 176.677 174.700 0.019 0.000 1.039 66 T CA 0.884 62.981 62.100 -0.004 0.000 1.142 66 T CB -0.118 68.757 68.868 0.011 0.000 0.868 66 T HN 0.187 nan 8.240 nan 0.000 0.435 67 Q N 0.525 120.351 119.800 0.042 0.000 2.181 67 Q HA -0.117 4.223 4.340 -0.000 0.000 0.205 67 Q C 2.323 178.401 176.000 0.130 0.000 0.980 67 Q CA 1.193 57.055 55.803 0.098 0.000 0.862 67 Q CB -0.106 28.705 28.738 0.122 0.000 0.905 67 Q HN 0.426 nan 8.270 nan 0.000 0.429 68 K N 0.741 121.153 120.400 0.019 0.000 2.062 68 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 68 K C 2.127 178.683 176.600 -0.074 0.000 1.051 68 K CA 0.672 56.885 56.287 -0.122 0.000 0.941 68 K CB 0.045 32.212 32.500 -0.554 0.000 0.719 68 K HN 0.006 nan 8.250 nan 0.000 0.440 69 R N 0.760 121.226 120.500 -0.057 0.000 2.070 69 R HA -0.108 4.232 4.340 -0.000 0.000 0.233 69 R C 2.171 178.498 176.300 0.045 0.000 1.137 69 R CA 1.347 57.435 56.100 -0.020 0.000 0.945 69 R CB -0.213 30.073 30.300 -0.024 0.000 0.845 69 R HN 0.181 nan 8.270 nan 0.000 0.430 70 I N 1.616 122.222 120.570 0.059 0.000 2.118 70 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 70 I C 2.428 178.613 176.117 0.114 0.000 1.070 70 I CA 1.649 62.990 61.300 0.068 0.000 1.327 70 I CB -1.389 36.654 38.000 0.071 0.000 1.034 70 I HN 0.358 nan 8.210 nan 0.000 0.405 71 Q N 0.573 120.509 119.800 0.227 0.000 2.030 71 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 71 Q C 2.268 178.492 176.000 0.373 0.000 0.986 71 Q CA 1.637 57.678 55.803 0.396 0.000 0.843 71 Q CB -0.207 28.886 28.738 0.592 0.000 0.904 71 Q HN 0.493 nan 8.270 nan 0.000 0.420 72 K N 0.142 120.745 120.400 0.337 0.000 2.103 72 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 72 K C 1.979 178.675 176.600 0.161 0.000 1.048 72 K CA 0.971 57.417 56.287 0.266 0.000 0.930 72 K CB -0.080 32.528 32.500 0.181 0.000 0.716 72 K HN 0.065 nan 8.250 nan 0.000 0.444 73 L N 0.380 121.669 121.223 0.110 0.000 2.072 73 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 73 L C 2.316 179.211 176.870 0.042 0.000 1.079 73 L CA 1.532 56.407 54.840 0.058 0.000 0.752 73 L CB -0.725 41.350 42.059 0.027 0.000 0.906 73 L HN 0.100 nan 8.230 nan 0.000 0.436 74 A N -0.779 122.053 122.820 0.021 0.000 2.067 74 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 74 A C 2.306 179.913 177.584 0.039 0.000 1.158 74 A CA 1.370 53.356 52.037 -0.086 0.000 0.661 74 A CB -1.014 17.770 19.000 -0.361 0.000 0.801 74 A HN 0.427 nan 8.150 nan 0.000 0.452 75 G N -0.906 108.016 108.800 0.205 0.000 2.494 75 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.216 75 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.216 75 G C 1.645 176.627 174.900 0.138 0.000 1.140 75 G CA 0.717 45.977 45.100 0.265 0.000 0.801 75 G HN 0.520 nan 8.290 nan 0.000 0.536 76 R N 0.365 120.926 120.500 0.102 0.000 2.080 76 R HA 0.161 4.501 4.340 -0.000 0.000 0.222 76 R C 2.372 178.699 176.300 0.044 0.000 1.107 76 R CA 1.274 57.414 56.100 0.066 0.000 0.980 76 R CB -0.201 30.133 30.300 0.057 0.000 0.879 76 R HN 0.275 nan 8.270 nan 0.000 0.439 77 K N 0.440 120.859 120.400 0.032 0.000 2.057 77 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 77 K C 1.882 178.494 176.600 0.020 0.000 1.049 77 K CA 1.564 57.858 56.287 0.012 0.000 0.931 77 K CB -0.071 32.422 32.500 -0.011 0.000 0.714 77 K HN 0.192 nan 8.250 nan 0.000 0.440 78 I N 1.002 121.594 120.570 0.036 0.000 2.361 78 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 78 I C 2.426 178.573 176.117 0.050 0.000 1.133 78 I CA 0.919 62.249 61.300 0.051 0.000 1.413 78 I CB -0.307 37.752 38.000 0.099 0.000 1.073 78 I HN 0.281 nan 8.210 nan 0.000 0.424 79 A N 0.682 123.534 122.820 0.053 0.000 1.865 79 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 79 A C 2.158 179.758 177.584 0.027 0.000 1.191 79 A CA 1.942 54.004 52.037 0.041 0.000 0.623 79 A CB -0.658 18.368 19.000 0.043 0.000 0.826 79 A HN 0.332 nan 8.150 nan 0.000 0.444 80 E N -0.533 119.680 120.200 0.022 0.000 2.160 80 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 80 E C 2.014 178.619 176.600 0.009 0.000 0.991 80 E CA 1.436 57.844 56.400 0.013 0.000 0.810 80 E CB -0.326 29.380 29.700 0.009 0.000 0.742 80 E HN 0.655 nan 8.360 nan 0.000 0.466 81 M N -0.447 119.160 119.600 0.013 0.000 2.202 81 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 81 M C 2.182 178.485 176.300 0.005 0.000 1.063 81 M CA 0.869 56.175 55.300 0.010 0.000 1.097 81 M CB -0.183 32.427 32.600 0.018 0.000 1.382 81 M HN 0.075 nan 8.290 nan 0.000 0.413 82 V N 0.633 120.552 119.914 0.009 0.000 3.241 82 V HA -0.208 3.912 4.120 -0.000 0.000 0.269 82 V C 1.786 177.872 176.094 -0.014 0.000 1.151 82 V CA 1.631 63.930 62.300 -0.002 0.000 1.158 82 V CB -0.607 31.221 31.823 0.008 0.000 0.764 82 V HN 0.430 nan 8.190 nan 0.000 0.508 83 K N 0.560 120.955 120.400 -0.009 0.000 2.217 83 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 83 K C 1.619 178.207 176.600 -0.019 0.000 1.051 83 K CA 1.618 57.898 56.287 -0.012 0.000 0.952 83 K CB 0.058 32.554 32.500 -0.006 0.000 0.736 83 K HN 0.821 nan 8.250 nan 0.000 0.453 84 E N -0.560 119.627 120.200 -0.021 0.000 2.601 84 E HA 0.108 4.457 4.350 -0.000 0.000 0.219 84 E C -0.335 176.242 176.600 -0.038 0.000 0.964 84 E CA -0.369 56.015 56.400 -0.026 0.000 1.050 84 E CB 1.042 30.731 29.700 -0.018 0.000 1.068 84 E HN -0.025 nan 8.360 nan 0.000 0.496 85 S N 1.301 116.971 115.700 -0.049 0.000 2.579 85 S HA 0.253 4.723 4.470 -0.000 0.000 0.290 85 S C -2.998 171.535 174.600 -0.112 0.000 1.123 85 S CA -1.157 56.996 58.200 -0.079 0.000 0.894 85 S CB 1.543 64.714 63.200 -0.048 0.000 1.095 85 S HN -0.027 nan 8.310 nan 0.000 0.450 86 P HA 0.276 nan 4.420 nan 0.000 0.268 86 P C -0.761 176.465 177.300 -0.124 0.000 1.204 86 P CA -0.214 62.670 63.100 -0.360 0.000 0.768 86 P CB 0.672 31.786 31.700 -0.976 0.000 0.842 87 V N 4.189 124.168 119.914 0.109 0.000 2.715 87 V HA 0.379 4.499 4.120 -0.000 0.000 0.310 87 V C 0.242 176.506 176.094 0.283 0.000 1.054 87 V CA -0.795 61.633 62.300 0.213 0.000 0.928 87 V CB 2.479 34.364 31.823 0.102 0.000 1.007 87 V HN 0.268 nan 8.190 nan 0.000 0.437 88 V N 4.185 124.216 119.914 0.196 0.000 2.444 88 V HA 0.433 4.553 4.120 -0.000 0.000 0.294 88 V C -0.401 175.719 176.094 0.045 0.000 1.022 88 V CA -0.575 61.762 62.300 0.063 0.000 0.850 88 V CB 2.092 33.877 31.823 -0.064 0.000 0.992 88 V HN 0.614 nan 8.190 nan 0.000 0.426 89 V N 3.877 123.809 119.914 0.030 0.000 2.350 89 V HA 0.277 4.397 4.120 -0.000 0.000 0.276 89 V C -0.072 176.024 176.094 0.003 0.000 1.028 89 V CA -0.516 61.809 62.300 0.041 0.000 0.860 89 V CB 1.596 33.457 31.823 0.064 0.000 0.990 89 V HN 0.976 nan 8.190 nan 0.000 0.453 90 D N 4.162 124.564 120.400 0.004 0.000 2.336 90 D HA 0.458 5.098 4.640 -0.000 0.000 0.249 90 D C -0.077 176.189 176.300 -0.057 0.000 1.213 90 D CA 0.437 54.413 54.000 -0.040 0.000 0.870 90 D CB 1.054 41.834 40.800 -0.034 0.000 1.076 90 D HN 0.653 nan 8.370 nan 0.000 0.483 91 T N 2.574 117.054 114.554 -0.124 0.000 2.711 91 T HA 0.269 4.619 4.350 -0.000 0.000 0.302 91 T C -1.460 173.087 174.700 -0.256 0.000 1.373 91 T CA -0.729 61.266 62.100 -0.174 0.000 1.000 91 T CB 0.676 69.494 68.868 -0.083 0.000 1.483 91 T HN 0.395 nan 8.240 nan 0.000 0.499 92 H N 1.074 120.160 119.070 0.026 0.000 2.463 92 H HA 0.453 5.009 4.556 -0.000 0.000 0.332 92 H C 1.130 176.489 175.328 0.051 0.000 1.127 92 H CA -0.230 55.844 56.048 0.043 0.000 1.238 92 H CB 2.058 31.875 29.762 0.092 0.000 1.478 92 H HN 0.597 nan 8.280 nan 0.000 0.499 93 S N 1.869 117.690 115.700 0.202 0.000 2.345 93 S HA -0.071 4.399 4.470 -0.000 0.000 0.220 93 S C 0.751 175.492 174.600 0.235 0.000 1.031 93 S CA 1.573 59.911 58.200 0.231 0.000 0.996 93 S CB 0.128 63.390 63.200 0.102 0.000 0.882 93 S HN 0.870 nan 8.310 nan 0.000 0.445 94 T N -0.714 113.978 114.554 0.231 0.000 2.916 94 T HA 0.653 5.003 4.350 -0.000 0.000 0.305 94 T C -1.115 173.791 174.700 0.343 0.000 1.119 94 T CA -0.848 61.409 62.100 0.261 0.000 1.008 94 T CB 1.228 70.235 68.868 0.232 0.000 1.129 94 T HN 0.003 nan 8.240 nan 0.000 0.480 95 I N 2.494 123.183 120.570 0.198 0.000 2.304 95 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 95 I C 0.599 176.706 176.117 -0.018 0.000 1.018 95 I CA -0.481 60.842 61.300 0.038 0.000 1.260 95 I CB 1.380 39.384 38.000 0.006 0.000 1.390 95 I HN 0.693 nan 8.210 nan 0.000 0.475 96 K N 5.918 126.213 120.400 -0.176 0.000 2.095 96 K HA 0.143 4.463 4.320 -0.000 0.000 0.258 96 K C 0.186 176.626 176.600 -0.267 0.000 1.120 96 K CA -0.102 55.956 56.287 -0.382 0.000 1.026 96 K CB -0.067 32.095 32.500 -0.564 0.000 1.256 96 K HN 0.804 nan 8.250 nan 0.000 0.360 97 T N 0.383 114.789 114.554 -0.245 0.000 2.902 97 T HA 0.339 4.689 4.350 -0.000 0.000 0.280 97 T C -1.369 173.211 174.700 -0.201 0.000 0.992 97 T CA -1.742 60.258 62.100 -0.167 0.000 1.015 97 T CB 1.349 70.155 68.868 -0.104 0.000 1.044 97 T HN 0.323 nan 8.240 nan 0.000 0.520 98 P HA 0.069 nan 4.420 nan 0.000 0.230 98 P C 0.672 177.894 177.300 -0.130 0.000 1.158 98 P CA 0.602 63.623 63.100 -0.131 0.000 0.769 98 P CB 0.168 31.817 31.700 -0.085 0.000 0.807 99 K N 0.404 120.732 120.400 -0.120 0.000 2.469 99 K HA 0.367 4.687 4.320 -0.000 0.000 0.201 99 K C 0.817 177.338 176.600 -0.132 0.000 1.028 99 K CA 0.302 56.532 56.287 -0.096 0.000 1.170 99 K CB -0.387 32.079 32.500 -0.056 0.000 0.874 99 K HN 0.209 nan 8.250 nan 0.000 0.507 100 G N -0.397 108.260 108.800 -0.239 0.000 2.472 100 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.205 100 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.205 100 G C -1.466 173.157 174.900 -0.461 0.000 1.270 100 G CA -0.662 44.218 45.100 -0.367 0.000 0.974 100 G HN 0.056 nan 8.290 nan 0.000 0.542 101 Y N -0.259 120.000 120.300 -0.070 0.000 2.341 101 Y HA 0.615 5.165 4.550 0.000 0.000 0.340 101 Y C 0.667 176.553 175.900 -0.023 0.000 0.997 101 Y CA -0.585 57.473 58.100 -0.070 0.000 1.149 101 Y CB 1.553 39.981 38.460 -0.053 0.000 1.171 101 Y HN 0.610 nan 8.280 nan 0.000 0.494 102 L N 7.904 129.202 121.223 0.125 0.000 2.264 102 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 102 L C -2.493 174.448 176.870 0.118 0.000 1.044 102 L CA -2.757 52.142 54.840 0.098 0.000 0.807 102 L CB 0.846 42.948 42.059 0.072 0.000 1.192 102 L HN 0.326 nan 8.230 nan 0.000 0.425 103 P HA 0.099 nan 4.420 nan 0.000 0.267 103 P C 0.354 177.695 177.300 0.068 0.000 1.205 103 P CA -0.012 63.144 63.100 0.093 0.000 0.765 103 P CB 1.085 32.811 31.700 0.043 0.000 0.828 104 G N 3.353 112.215 108.800 0.103 0.000 2.430 104 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.216 104 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.216 104 G C 0.621 175.355 174.900 -0.277 0.000 1.146 104 G CA 0.091 45.183 45.100 -0.013 0.000 0.793 104 G HN 0.470 nan 8.290 nan 0.000 0.537 105 L N 1.701 122.716 121.223 -0.348 0.000 2.502 105 L HA 0.316 4.656 4.340 -0.000 0.000 0.247 105 L C -2.569 174.008 176.870 -0.487 0.000 1.180 105 L CA -1.772 52.669 54.840 -0.665 0.000 0.956 105 L CB 2.032 43.381 42.059 -1.183 0.000 1.282 105 L HN -0.101 nan 8.230 nan 0.000 0.470 106 P HA -0.053 nan 4.420 nan 0.000 0.268 106 P C 1.098 177.952 177.300 -0.743 0.000 1.208 106 P CA 0.045 62.648 63.100 -0.829 0.000 0.777 106 P CB 1.251 31.943 31.700 -1.680 0.000 0.875 107 V N 3.121 122.728 119.914 -0.512 0.000 2.317 107 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 107 V C 1.436 177.465 176.094 -0.109 0.000 1.065 107 V CA 2.331 64.511 62.300 -0.200 0.000 1.049 107 V CB -1.284 30.522 31.823 -0.029 0.000 0.651 107 V HN 0.770 nan 8.190 nan 0.000 0.450 108 W N -0.599 120.716 121.300 0.024 0.000 2.421 108 W HA 0.024 4.684 4.660 0.000 0.000 0.270 108 W C 1.808 178.340 176.519 0.022 0.000 1.233 108 W CA 1.236 58.596 57.345 0.026 0.000 1.226 108 W CB -1.322 28.159 29.460 0.035 0.000 1.121 108 W HN 0.091 nan 8.180 nan 0.000 0.579 109 V N 1.690 121.519 119.914 -0.141 0.000 2.535 109 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 109 V C 2.452 178.488 176.094 -0.096 0.000 1.045 109 V CA 1.320 63.588 62.300 -0.052 0.000 1.058 109 V CB -0.681 31.002 31.823 -0.233 0.000 0.689 109 V HN 0.248 nan 8.190 nan 0.000 0.461 110 L N 0.410 121.529 121.223 -0.174 0.000 2.046 110 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 110 L C 2.178 179.025 176.870 -0.038 0.000 1.077 110 L CA 1.357 56.115 54.840 -0.136 0.000 0.747 110 L CB -0.684 41.298 42.059 -0.127 0.000 0.896 110 L HN 0.379 nan 8.230 nan 0.000 0.432 111 N N -0.275 118.431 118.700 0.010 0.000 2.609 111 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 111 N C 1.432 176.973 175.510 0.052 0.000 1.157 111 N CA 0.743 53.819 53.050 0.043 0.000 0.918 111 N CB 0.068 38.602 38.487 0.077 0.000 0.978 111 N HN 0.466 nan 8.380 nan 0.000 0.448 112 E N 0.055 120.287 120.200 0.054 0.000 2.256 112 E HA 0.160 4.510 4.350 -0.000 0.000 0.198 112 E C 2.112 178.741 176.600 0.048 0.000 0.908 112 E CA 0.006 56.447 56.400 0.067 0.000 0.915 112 E CB 0.001 29.765 29.700 0.107 0.000 0.890 112 E HN 0.246 nan 8.360 nan 0.000 0.484 113 L N 1.070 122.310 121.223 0.029 0.000 2.023 113 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 113 L C 0.303 177.177 176.870 0.007 0.000 1.073 113 L CA 0.641 55.492 54.840 0.017 0.000 0.745 113 L CB -0.425 41.620 42.059 -0.023 0.000 0.900 113 L HN 0.078 nan 8.230 nan 0.000 0.435 114 N N -0.994 117.702 118.700 -0.007 0.000 2.738 114 N HA -0.108 4.632 4.740 -0.000 0.000 0.249 114 N C -2.146 173.363 175.510 -0.001 0.000 1.047 114 N CA 0.483 53.533 53.050 -0.000 0.000 0.707 114 N CB -1.469 37.025 38.487 0.011 0.000 0.937 114 N HN 0.331 nan 8.380 nan 0.000 0.545 115 P HA 0.077 nan 4.420 nan 0.000 0.271 115 P C 0.314 177.618 177.300 0.006 0.000 1.238 115 P CA 0.205 63.301 63.100 -0.007 0.000 0.794 115 P CB 0.945 32.623 31.700 -0.037 0.000 0.959 116 D N -0.634 119.777 120.400 0.018 0.000 2.431 116 D HA 0.249 4.889 4.640 -0.000 0.000 0.227 116 D C 0.725 177.038 176.300 0.022 0.000 1.030 116 D CA 0.791 54.805 54.000 0.024 0.000 0.897 116 D CB 0.701 41.523 40.800 0.036 0.000 1.058 116 D HN 0.331 nan 8.370 nan 0.000 0.500 117 I N 1.030 121.611 120.570 0.019 0.000 2.894 117 I HA 0.262 4.431 4.170 -0.000 0.000 0.302 117 I C -1.085 175.036 176.117 0.006 0.000 1.188 117 I CA -0.830 60.478 61.300 0.014 0.000 1.014 117 I CB 3.232 41.239 38.000 0.011 0.000 1.242 117 I HN -0.295 nan 8.210 nan 0.000 0.430 118 I N 5.798 126.376 120.570 0.012 0.000 2.537 118 I HA 0.308 4.478 4.170 -0.000 0.000 0.276 118 I C -0.209 175.914 176.117 0.010 0.000 1.063 118 I CA -0.384 60.928 61.300 0.020 0.000 1.144 118 I CB 0.778 38.822 38.000 0.073 0.000 1.252 118 I HN 0.299 nan 8.210 nan 0.000 0.480 119 I N 5.657 126.221 120.570 -0.010 0.000 2.556 119 I HA 0.151 4.321 4.170 -0.000 0.000 0.284 119 I C 0.404 176.512 176.117 -0.015 0.000 1.114 119 I CA -0.153 61.136 61.300 -0.019 0.000 1.418 119 I CB 1.242 39.220 38.000 -0.037 0.000 1.394 119 I HN 0.087 nan 8.210 nan 0.000 0.552 120 V N 7.151 127.054 119.914 -0.018 0.000 2.357 120 V HA 0.238 4.358 4.120 -0.000 0.000 0.281 120 V C 0.016 176.092 176.094 -0.029 0.000 1.015 120 V CA -0.807 61.478 62.300 -0.024 0.000 0.827 120 V CB 1.738 33.544 31.823 -0.029 0.000 1.018 120 V HN 0.548 nan 8.190 nan 0.000 0.432 121 V N 2.258 122.154 119.914 -0.030 0.000 2.439 121 V HA 0.796 4.916 4.120 -0.000 0.000 0.282 121 V C -0.224 175.851 176.094 -0.032 0.000 1.039 121 V CA -0.154 62.130 62.300 -0.027 0.000 0.913 121 V CB 1.242 33.051 31.823 -0.022 0.000 0.983 121 V HN 0.903 nan 8.190 nan 0.000 0.460 122 E N 2.630 122.813 120.200 -0.028 0.000 2.446 122 E HA 0.818 5.168 4.350 -0.000 0.000 0.269 122 E C -0.788 175.799 176.600 -0.021 0.000 0.977 122 E CA -0.945 55.436 56.400 -0.031 0.000 0.854 122 E CB 2.374 32.051 29.700 -0.039 0.000 1.545 122 E HN 0.822 nan 8.360 nan 0.000 0.448 123 T N -0.364 114.177 114.554 -0.021 0.000 2.686 123 T HA 0.221 4.571 4.350 -0.000 0.000 0.308 123 T C -1.347 173.345 174.700 -0.014 0.000 1.667 123 T CA -0.288 61.803 62.100 -0.015 0.000 0.987 123 T CB 0.838 69.700 68.868 -0.010 0.000 1.652 123 T HN 0.634 nan 8.240 nan 0.000 0.496 124 S N 0.371 116.064 115.700 -0.011 0.000 2.573 124 S HA 0.350 4.820 4.470 -0.000 0.000 0.277 124 S C 1.726 176.325 174.600 -0.002 0.000 1.346 124 S CA 0.337 58.533 58.200 -0.008 0.000 1.034 124 S CB 0.570 63.765 63.200 -0.008 0.000 0.879 124 S HN 1.211 nan 8.310 nan 0.000 0.528 125 G N 0.789 109.590 108.800 0.002 0.000 2.432 125 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 125 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 125 G C 1.005 175.911 174.900 0.010 0.000 1.135 125 G CA 0.679 45.785 45.100 0.010 0.000 0.767 125 G HN 0.776 nan 8.290 nan 0.000 0.550 126 D N 0.674 121.077 120.400 0.005 0.000 2.097 126 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 126 D C 2.428 178.731 176.300 0.005 0.000 0.989 126 D CA 0.868 54.871 54.000 0.005 0.000 0.827 126 D CB -0.186 40.615 40.800 0.001 0.000 0.966 126 D HN 0.416 nan 8.370 nan 0.000 0.456 127 E N 0.281 120.482 120.200 0.003 0.000 2.058 127 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 127 E C 2.427 179.032 176.600 0.007 0.000 0.997 127 E CA 0.584 56.986 56.400 0.003 0.000 0.801 127 E CB -0.082 29.618 29.700 -0.001 0.000 0.746 127 E HN 0.327 nan 8.360 nan 0.000 0.450 128 I N 0.754 121.329 120.570 0.009 0.000 2.142 128 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 128 I C 2.521 178.648 176.117 0.018 0.000 1.078 128 I CA 0.553 61.862 61.300 0.015 0.000 1.343 128 I CB -0.235 37.776 38.000 0.018 0.000 1.046 128 I HN 0.131 nan 8.210 nan 0.000 0.405 129 L N 0.961 122.195 121.223 0.018 0.000 2.043 129 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 129 L C 2.265 179.144 176.870 0.014 0.000 1.075 129 L CA 1.988 56.839 54.840 0.017 0.000 0.752 129 L CB -0.603 41.465 42.059 0.016 0.000 0.891 129 L HN 0.142 nan 8.230 nan 0.000 0.432 130 I N -0.649 119.928 120.570 0.011 0.000 2.394 130 I HA -0.187 3.982 4.170 -0.000 0.000 0.251 130 I C 2.578 178.701 176.117 0.010 0.000 1.136 130 I CA 1.072 62.378 61.300 0.009 0.000 1.425 130 I CB -1.253 36.751 38.000 0.007 0.000 1.079 130 I HN 0.345 nan 8.210 nan 0.000 0.425 131 R N 0.353 120.860 120.500 0.012 0.000 2.148 131 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 131 R C 2.329 178.639 176.300 0.016 0.000 1.088 131 R CA 0.662 56.770 56.100 0.014 0.000 0.985 131 R CB -0.067 30.241 30.300 0.015 0.000 0.880 131 R HN 0.368 nan 8.270 nan 0.000 0.451 132 R N 0.227 120.737 120.500 0.017 0.000 2.100 132 R HA 0.061 4.401 4.340 -0.000 0.000 0.220 132 R C 2.171 178.480 176.300 0.015 0.000 1.091 132 R CA 0.736 56.847 56.100 0.019 0.000 0.986 132 R CB -0.119 30.195 30.300 0.022 0.000 0.888 132 R HN 0.156 nan 8.270 nan 0.000 0.444 133 L N 0.668 121.898 121.223 0.012 0.000 2.141 133 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 133 L C 1.485 178.361 176.870 0.009 0.000 1.094 133 L CA 1.431 56.276 54.840 0.010 0.000 0.763 133 L CB -0.412 41.652 42.059 0.008 0.000 0.908 133 L HN 0.300 nan 8.230 nan 0.000 0.437 134 N N -1.154 117.552 118.700 0.010 0.000 2.416 134 N HA -0.085 4.655 4.740 -0.000 0.000 0.177 134 N C 0.566 176.081 175.510 0.010 0.000 1.036 134 N CA -0.181 52.874 53.050 0.009 0.000 0.901 134 N CB 0.171 38.663 38.487 0.009 0.000 0.976 134 N HN 0.235 nan 8.380 nan 0.000 0.444 135 D N 1.664 122.071 120.400 0.012 0.000 2.493 135 D HA -0.085 4.555 4.640 -0.000 0.000 0.240 135 D C 0.752 177.058 176.300 0.011 0.000 1.142 135 D CA 0.471 54.478 54.000 0.012 0.000 0.872 135 D CB 1.240 42.049 40.800 0.016 0.000 1.173 135 D HN 0.213 nan 8.370 nan 0.000 0.467 136 E N 1.603 121.809 120.200 0.010 0.000 2.005 136 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 136 E C 1.394 178.000 176.600 0.009 0.000 0.987 136 E CA 1.456 57.862 56.400 0.009 0.000 0.814 136 E CB -0.005 29.700 29.700 0.008 0.000 0.772 136 E HN 0.618 nan 8.360 nan 0.000 0.453 137 T N -1.009 113.551 114.554 0.010 0.000 3.320 137 T HA 0.008 4.358 4.350 -0.000 0.000 0.258 137 T C 1.278 175.984 174.700 0.010 0.000 1.176 137 T CA 0.297 62.403 62.100 0.009 0.000 1.037 137 T CB 0.076 68.951 68.868 0.010 0.000 0.958 137 T HN 0.071 nan 8.240 nan 0.000 0.545 138 R N 1.495 122.001 120.500 0.011 0.000 1.747 138 R HA 0.221 4.561 4.340 -0.000 0.000 0.136 138 R C -0.147 176.158 176.300 0.009 0.000 2.116 138 R CA -0.009 56.098 56.100 0.012 0.000 1.739 138 R CB -0.122 30.187 30.300 0.015 0.000 1.333 138 R HN 0.371 nan 8.270 nan 0.000 0.480 139 N N 1.870 120.575 118.700 0.009 0.000 2.637 139 N HA -0.229 4.511 4.740 -0.000 0.000 0.287 139 N C -1.262 174.251 175.510 0.004 0.000 1.130 139 N CA 0.862 53.916 53.050 0.007 0.000 0.764 139 N CB -0.614 37.876 38.487 0.006 0.000 0.935 139 N HN 0.391 nan 8.380 nan 0.000 0.558 140 R N -0.054 120.448 120.500 0.004 0.000 2.692 140 R HA 0.523 4.863 4.340 -0.000 0.000 0.269 140 R C -0.940 175.360 176.300 -0.001 0.000 1.030 140 R CA -0.966 55.135 56.100 0.001 0.000 0.882 140 R CB 1.424 31.724 30.300 0.000 0.000 1.250 140 R HN 0.036 nan 8.270 nan 0.000 0.465 141 D N -0.184 120.214 120.400 -0.005 0.000 4.136 141 D HA -0.206 4.434 4.640 -0.000 0.000 0.291 141 D C -0.593 175.704 176.300 -0.004 0.000 2.238 141 D CA 1.124 55.120 54.000 -0.008 0.000 1.141 141 D CB -0.149 40.645 40.800 -0.010 0.000 1.027 141 D HN 0.535 nan 8.370 nan 0.000 1.223 142 L N 0.607 121.826 121.223 -0.006 0.000 2.481 142 L HA 0.197 4.537 4.340 -0.000 0.000 0.263 142 L C 0.050 176.920 176.870 -0.000 0.000 1.537 142 L CA -0.337 54.502 54.840 -0.002 0.000 0.741 142 L CB 1.069 43.126 42.059 -0.004 0.000 0.974 142 L HN 0.269 nan 8.230 nan 0.000 0.519 143 E N 1.479 121.681 120.200 0.004 0.000 2.354 143 E HA 0.329 4.679 4.350 -0.000 0.000 0.269 143 E C 0.037 176.647 176.600 0.016 0.000 1.036 143 E CA -0.249 56.157 56.400 0.010 0.000 0.876 143 E CB 1.135 30.847 29.700 0.021 0.000 1.009 143 E HN 0.358 nan 8.360 nan 0.000 0.416 144 T N 0.494 115.058 114.554 0.018 0.000 2.902 144 T HA 0.128 4.478 4.350 -0.000 0.000 0.280 144 T C 1.420 176.136 174.700 0.026 0.000 0.992 144 T CA -0.115 61.996 62.100 0.018 0.000 1.015 144 T CB 1.399 70.276 68.868 0.014 0.000 1.044 144 T HN 0.621 nan 8.240 nan 0.000 0.520 145 T N -0.750 113.817 114.554 0.021 0.000 2.746 145 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 145 T C 2.321 177.038 174.700 0.028 0.000 1.039 145 T CA 1.012 63.126 62.100 0.023 0.000 1.142 145 T CB -1.035 67.842 68.868 0.015 0.000 0.866 145 T HN 0.826 nan 8.240 nan 0.000 0.444 146 A N 1.727 124.562 122.820 0.025 0.000 1.972 146 A HA 0.229 4.549 4.320 -0.000 0.000 0.219 146 A C 2.685 180.297 177.584 0.046 0.000 1.169 146 A CA 1.672 53.726 52.037 0.028 0.000 0.635 146 A CB -1.557 17.456 19.000 0.022 0.000 0.810 146 A HN 0.639 nan 8.150 nan 0.000 0.446 147 G N 0.092 108.924 108.800 0.052 0.000 2.402 147 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 147 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 147 G C 1.507 176.478 174.900 0.118 0.000 1.162 147 G CA 1.035 46.182 45.100 0.078 0.000 0.777 147 G HN 0.485 nan 8.290 nan 0.000 0.539 148 I N 0.361 120.989 120.570 0.096 0.000 2.226 148 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 148 I C 2.662 178.833 176.117 0.090 0.000 1.100 148 I CA 0.984 62.350 61.300 0.111 0.000 1.374 148 I CB -0.157 37.883 38.000 0.067 0.000 1.057 148 I HN 0.073 nan 8.210 nan 0.000 0.413 149 E N 0.726 120.959 120.200 0.055 0.000 2.268 149 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 149 E C 1.919 178.535 176.600 0.027 0.000 0.995 149 E CA 0.850 57.266 56.400 0.027 0.000 0.836 149 E CB 0.005 29.714 29.700 0.014 0.000 0.763 149 E HN 0.545 nan 8.360 nan 0.000 0.491 150 E N -0.380 119.858 120.200 0.063 0.000 2.072 150 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 150 E C 2.055 178.661 176.600 0.010 0.000 0.982 150 E CA 0.788 57.221 56.400 0.056 0.000 0.803 150 E CB -0.198 29.577 29.700 0.126 0.000 0.755 150 E HN 0.428 nan 8.360 nan 0.000 0.453 151 H N -0.138 118.905 119.070 -0.045 0.000 2.387 151 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 151 H C 2.148 177.359 175.328 -0.195 0.000 1.090 151 H CA 1.394 57.339 56.048 -0.171 0.000 1.332 151 H CB 0.314 30.116 29.762 0.067 0.000 1.386 151 H HN 0.251 nan 8.280 nan 0.000 0.516 152 Q N 0.082 119.851 119.800 -0.052 0.000 2.172 152 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 152 Q C 2.425 178.359 176.000 -0.110 0.000 0.964 152 Q CA 0.987 56.718 55.803 -0.120 0.000 0.855 152 Q CB 0.271 28.961 28.738 -0.079 0.000 0.918 152 Q HN 0.586 nan 8.270 nan 0.000 0.444 153 I N 0.222 120.736 120.570 -0.094 0.000 2.202 153 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 153 I C 2.178 178.212 176.117 -0.139 0.000 1.091 153 I CA 0.848 62.091 61.300 -0.096 0.000 1.368 153 I CB -0.117 37.840 38.000 -0.072 0.000 1.058 153 I HN 0.287 nan 8.210 nan 0.000 0.410 154 M N -0.110 119.362 119.600 -0.213 0.000 2.175 154 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 154 M C 1.884 178.053 176.300 -0.219 0.000 1.063 154 M CA 1.687 56.822 55.300 -0.276 0.000 1.119 154 M CB -1.632 30.619 32.600 -0.581 0.000 1.377 154 M HN 0.315 nan 8.290 nan 0.000 0.415 155 N N -0.128 118.460 118.700 -0.186 0.000 2.188 155 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 155 N C 1.847 177.271 175.510 -0.144 0.000 1.018 155 N CA 0.760 53.723 53.050 -0.145 0.000 0.858 155 N CB 0.043 38.432 38.487 -0.163 0.000 0.989 155 N HN 0.334 nan 8.380 nan 0.000 0.426 156 R N 0.798 121.218 120.500 -0.134 0.000 2.073 156 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 156 R C 2.380 178.596 176.300 -0.141 0.000 1.134 156 R CA 1.353 57.384 56.100 -0.115 0.000 0.952 156 R CB -0.308 29.937 30.300 -0.092 0.000 0.850 156 R HN 0.193 nan 8.270 nan 0.000 0.433 157 A N 1.184 123.914 122.820 -0.151 0.000 1.883 157 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 157 A C 2.377 179.813 177.584 -0.246 0.000 1.186 157 A CA 1.845 53.785 52.037 -0.162 0.000 0.624 157 A CB -0.807 18.109 19.000 -0.140 0.000 0.822 157 A HN 0.432 nan 8.150 nan 0.000 0.444 158 A N -0.098 122.538 122.820 -0.305 0.000 1.865 158 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 158 A C 2.564 179.602 177.584 -0.909 0.000 1.191 158 A CA 2.542 54.251 52.037 -0.546 0.000 0.623 158 A CB -1.246 17.506 19.000 -0.412 0.000 0.826 158 A HN 1.184 nan 8.150 nan 0.000 0.444 159 A N -1.108 121.402 122.820 -0.516 0.000 1.873 159 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 159 A C 2.204 179.660 177.584 -0.215 0.000 1.193 159 A CA 2.621 54.492 52.037 -0.276 0.000 0.629 159 A CB -0.599 18.358 19.000 -0.072 0.000 0.826 159 A HN 0.557 nan 8.150 nan 0.000 0.447 160 M N -0.111 119.377 119.600 -0.186 0.000 2.106 160 M HA -0.126 4.354 4.480 -0.000 0.000 0.259 160 M C 2.048 178.275 176.300 -0.121 0.000 1.068 160 M CA 2.454 57.685 55.300 -0.116 0.000 1.100 160 M CB -1.044 31.494 32.600 -0.103 0.000 1.351 160 M HN 0.426 nan 8.290 nan 0.000 0.404 161 T N -0.416 114.009 114.554 -0.216 0.000 2.746 161 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 161 T C 1.447 176.112 174.700 -0.058 0.000 1.039 161 T CA 1.580 63.582 62.100 -0.163 0.000 1.142 161 T CB -0.462 68.271 68.868 -0.225 0.000 0.866 161 T HN 0.334 nan 8.240 nan 0.000 0.444 162 Y N 1.532 121.794 120.300 -0.063 0.000 2.128 162 Y HA -0.009 4.541 4.550 -0.000 0.000 0.284 162 Y C 2.829 178.698 175.900 -0.051 0.000 1.154 162 Y CA 0.415 58.473 58.100 -0.070 0.000 1.149 162 Y CB -1.434 36.976 38.460 -0.082 0.000 0.976 162 Y HN 0.261 nan 8.280 nan 0.000 0.505 163 G N -0.455 108.414 108.800 0.115 0.000 2.442 163 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 163 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 163 G C 1.782 176.700 174.900 0.031 0.000 1.141 163 G CA 1.444 46.576 45.100 0.055 0.000 0.763 163 G HN 0.331 nan 8.290 nan 0.000 0.554 164 V N 0.655 120.579 119.914 0.017 0.000 2.548 164 V HA 0.021 4.141 4.120 -0.000 0.000 0.249 164 V C 2.654 178.758 176.094 0.018 0.000 1.055 164 V CA 0.955 63.260 62.300 0.008 0.000 1.065 164 V CB -0.193 31.625 31.823 -0.008 0.000 0.681 164 V HN 0.327 nan 8.190 nan 0.000 0.462 165 L N 0.478 121.720 121.223 0.033 0.000 2.554 165 L HA 0.001 4.341 4.340 -0.000 0.000 0.226 165 L C 1.935 178.822 176.870 0.029 0.000 1.137 165 L CA 1.515 56.375 54.840 0.034 0.000 0.863 165 L CB -0.309 41.780 42.059 0.049 0.000 0.985 165 L HN 0.608 nan 8.230 nan 0.000 0.451 166 T N -6.812 107.759 114.554 0.029 0.000 3.080 166 T HA 0.275 4.625 4.350 -0.000 0.000 0.280 166 T C 1.296 176.006 174.700 0.018 0.000 0.926 166 T CA 0.430 62.542 62.100 0.020 0.000 0.883 166 T CB 1.070 69.945 68.868 0.013 0.000 1.194 166 T HN 0.204 nan 8.240 nan 0.000 0.541 167 G N 1.793 110.605 108.800 0.019 0.000 2.179 167 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.260 167 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.260 167 G C 0.385 175.294 174.900 0.016 0.000 0.977 167 G CA -0.070 45.039 45.100 0.015 0.000 0.641 167 G HN 1.318 nan 8.290 nan 0.000 0.533 168 A N 0.844 123.676 122.820 0.020 0.000 2.462 168 A HA 0.636 4.956 4.320 -0.000 0.000 0.243 168 A C 1.058 178.654 177.584 0.020 0.000 1.076 168 A CA 1.107 53.156 52.037 0.020 0.000 0.773 168 A CB 0.121 19.135 19.000 0.023 0.000 1.010 168 A HN 1.712 nan 8.150 nan 0.000 0.493 169 T N -0.179 114.385 114.554 0.016 0.000 2.913 169 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 169 T C -0.155 174.552 174.700 0.012 0.000 1.029 169 T CA -0.592 61.514 62.100 0.011 0.000 1.104 169 T CB 0.847 69.721 68.868 0.009 0.000 0.964 169 T HN 0.531 nan 8.240 nan 0.000 0.532 170 V N 2.963 122.881 119.914 0.006 0.000 2.313 170 V HA 0.497 4.617 4.120 -0.000 0.000 0.278 170 V C 0.037 176.128 176.094 -0.005 0.000 1.017 170 V CA -0.865 61.438 62.300 0.004 0.000 0.823 170 V CB 0.910 32.730 31.823 -0.004 0.000 1.010 170 V HN 0.900 nan 8.190 nan 0.000 0.443 171 K N 5.470 125.867 120.400 -0.005 0.000 2.265 171 K HA 0.621 4.941 4.320 -0.000 0.000 0.267 171 K C -0.925 175.667 176.600 -0.014 0.000 0.994 171 K CA -0.337 55.945 56.287 -0.009 0.000 0.860 171 K CB 1.008 33.503 32.500 -0.009 0.000 1.099 171 K HN 0.610 nan 8.250 nan 0.000 0.448 172 I N 6.021 126.582 120.570 -0.016 0.000 2.312 172 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 172 I C -0.288 175.820 176.117 -0.015 0.000 1.008 172 I CA -0.718 60.571 61.300 -0.020 0.000 1.226 172 I CB 0.855 38.841 38.000 -0.024 0.000 1.371 172 I HN 0.338 nan 8.210 nan 0.000 0.468 173 I N 5.827 126.388 120.570 -0.015 0.000 2.354 173 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 173 I C -0.007 176.105 176.117 -0.008 0.000 0.989 173 I CA -0.760 60.535 61.300 -0.008 0.000 1.188 173 I CB 1.539 39.534 38.000 -0.008 0.000 1.342 173 I HN 0.489 nan 8.210 nan 0.000 0.457 174 Q N 4.559 124.357 119.800 -0.004 0.000 2.314 174 Q HA 0.184 4.524 4.340 -0.000 0.000 0.257 174 Q C -0.209 175.792 176.000 0.002 0.000 0.975 174 Q CA -0.194 55.604 55.803 -0.008 0.000 0.933 174 Q CB 0.935 29.664 28.738 -0.015 0.000 1.195 174 Q HN 0.398 nan 8.270 nan 0.000 0.426 175 N N 3.097 121.797 118.700 -0.000 0.000 2.817 175 N HA 0.078 4.818 4.740 -0.000 0.000 0.234 175 N C -1.087 174.425 175.510 0.004 0.000 1.066 175 N CA -0.298 52.757 53.050 0.008 0.000 0.926 175 N CB 0.370 38.861 38.487 0.006 0.000 1.176 175 N HN 0.279 nan 8.380 nan 0.000 0.506 176 K N 1.099 121.500 120.400 0.001 0.000 2.123 176 K HA 0.380 4.700 4.320 -0.000 0.000 0.248 176 K C -0.338 176.262 176.600 -0.000 0.000 0.969 176 K CA -0.867 55.415 56.287 -0.007 0.000 0.882 176 K CB 1.260 33.746 32.500 -0.024 0.000 1.080 176 K HN 0.289 nan 8.250 nan 0.000 0.441 177 N N 2.186 120.885 118.700 -0.002 0.000 2.356 177 N HA -0.108 4.632 4.740 -0.000 0.000 0.252 177 N C -0.470 175.042 175.510 0.005 0.000 1.241 177 N CA 0.102 53.154 53.050 0.003 0.000 0.861 177 N CB -0.001 38.486 38.487 0.000 0.000 1.075 177 N HN 0.666 nan 8.380 nan 0.000 0.461 178 N N 0.925 119.636 118.700 0.017 0.000 2.741 178 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 178 N C -0.483 175.056 175.510 0.047 0.000 1.112 178 N CA 0.827 53.894 53.050 0.028 0.000 0.750 178 N CB -0.965 37.531 38.487 0.014 0.000 1.119 178 N HN 0.584 nan 8.380 nan 0.000 0.561 179 L N -0.337 120.921 121.223 0.057 0.000 3.439 179 L HA 0.204 4.544 4.340 -0.000 0.000 0.313 179 L C 1.593 178.558 176.870 0.159 0.000 1.292 179 L CA -0.276 54.630 54.840 0.111 0.000 1.020 179 L CB 0.299 42.343 42.059 -0.025 0.000 1.424 179 L HN -0.010 nan 8.230 nan 0.000 0.612 180 L N 0.400 121.686 121.223 0.104 0.000 2.043 180 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 180 L C 1.870 178.787 176.870 0.077 0.000 1.075 180 L CA 2.119 57.002 54.840 0.072 0.000 0.752 180 L CB -0.248 41.837 42.059 0.043 0.000 0.891 180 L HN 0.240 nan 8.230 nan 0.000 0.432 181 D N -1.687 118.762 120.400 0.081 0.000 2.263 181 D HA -0.188 4.452 4.640 -0.000 0.000 0.208 181 D C 1.990 178.257 176.300 -0.055 0.000 0.971 181 D CA 1.234 55.228 54.000 -0.009 0.000 0.867 181 D CB -0.082 40.674 40.800 -0.073 0.000 0.929 181 D HN 0.473 nan 8.370 nan 0.000 0.492 182 Y N 0.780 121.075 120.300 -0.009 0.000 2.337 182 Y HA 0.051 4.601 4.550 -0.000 0.000 0.293 182 Y C 2.413 178.305 175.900 -0.012 0.000 1.123 182 Y CA 0.763 58.858 58.100 -0.009 0.000 1.201 182 Y CB -0.358 38.097 38.460 -0.008 0.000 1.011 182 Y HN -0.084 nan 8.280 nan 0.000 0.545 183 A N -0.454 122.451 122.820 0.142 0.000 1.898 183 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 183 A C 2.321 179.920 177.584 0.025 0.000 1.181 183 A CA 1.715 53.792 52.037 0.067 0.000 0.620 183 A CB -1.098 17.930 19.000 0.048 0.000 0.819 183 A HN 0.217 nan 8.150 nan 0.000 0.442 184 V N 0.183 120.104 119.914 0.012 0.000 2.295 184 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 184 V C 2.533 178.612 176.094 -0.024 0.000 1.049 184 V CA 2.279 64.571 62.300 -0.014 0.000 1.024 184 V CB -0.756 31.055 31.823 -0.021 0.000 0.648 184 V HN 0.760 nan 8.190 nan 0.000 0.447 185 E N -0.048 120.132 120.200 -0.033 0.000 2.110 185 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 185 E C 2.265 178.854 176.600 -0.019 0.000 0.988 185 E CA 1.460 57.835 56.400 -0.042 0.000 0.804 185 E CB -0.058 29.594 29.700 -0.081 0.000 0.745 185 E HN 0.678 nan 8.360 nan 0.000 0.458 186 E N 0.001 120.201 120.200 0.001 0.000 2.150 186 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 186 E C 2.139 178.734 176.600 -0.008 0.000 0.985 186 E CA 0.573 56.979 56.400 0.008 0.000 0.814 186 E CB 0.053 29.770 29.700 0.028 0.000 0.752 186 E HN 0.198 nan 8.360 nan 0.000 0.466 187 L N 0.853 122.065 121.223 -0.019 0.000 2.109 187 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 187 L C 1.938 178.777 176.870 -0.052 0.000 1.086 187 L CA 1.219 56.035 54.840 -0.040 0.000 0.760 187 L CB -0.213 41.816 42.059 -0.050 0.000 0.910 187 L HN 0.113 nan 8.230 nan 0.000 0.437 188 I N -0.530 120.016 120.570 -0.040 0.000 2.127 188 I HA -0.350 3.820 4.170 -0.000 0.000 0.241 188 I C 2.611 178.720 176.117 -0.015 0.000 1.075 188 I CA 1.597 62.878 61.300 -0.033 0.000 1.334 188 I CB -0.644 37.342 38.000 -0.022 0.000 1.040 188 I HN 0.443 nan 8.210 nan 0.000 0.405 189 S N 1.042 116.736 115.700 -0.009 0.000 2.387 189 S HA -0.197 4.273 4.470 -0.000 0.000 0.230 189 S C 2.006 176.610 174.600 0.007 0.000 1.035 189 S CA 1.637 59.838 58.200 0.002 0.000 1.014 189 S CB -1.433 61.768 63.200 0.001 0.000 0.836 189 S HN 0.461 nan 8.310 nan 0.000 0.466 190 V N -0.393 119.519 119.914 -0.004 0.000 2.719 190 V HA 0.205 4.325 4.120 -0.000 0.000 0.252 190 V C 2.129 178.231 176.094 0.013 0.000 1.065 190 V CA 1.091 63.391 62.300 0.001 0.000 1.086 190 V CB -1.021 30.795 31.823 -0.011 0.000 0.700 190 V HN 0.502 nan 8.190 nan 0.000 0.467 191 L N -0.585 120.634 121.223 -0.007 0.000 2.554 191 L HA 0.159 4.499 4.340 -0.000 0.000 0.226 191 L C 1.876 178.841 176.870 0.157 0.000 1.137 191 L CA 0.076 54.929 54.840 0.022 0.000 0.863 191 L CB -0.328 41.614 42.059 -0.194 0.000 0.985 191 L HN 0.250 nan 8.230 nan 0.000 0.451 192 R N 0.000 120.552 120.500 0.087 0.000 2.786 192 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 192 R CA 0.000 56.149 56.100 0.082 0.000 0.921 192 R CB 0.000 30.326 30.300 0.044 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535