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 1kht_1_C DATA FIRST_RESID 2 DATA SEQUENCE KNKVVVVTGV PGVGSTTSSQ LAMDNLRKEG VNYKMVSFGS VMFEVAKEEN DATA SEQUENCE LVSDRDQMRK MDPETQKRIQ KMAGRKIAEM AKESPVAVDT HSTVSTPKGY DATA SEQUENCE LPGLPSWVLN ELNPDLIIVV ETTGDEILMR RMSDETRVRD LDTASTIEQH DATA SEQUENCE QFMNRCAAMS YGVLTGATVK IVQNRNGLLD QAVEELTNVL R 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.590 176.600 -0.016 0.000 0.988 2 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 2 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 3 N N 2.471 121.160 118.700 -0.018 0.000 2.472 3 N HA 0.071 4.811 4.740 -0.000 0.000 0.277 3 N C -1.021 174.475 175.510 -0.024 0.000 1.081 3 N CA -0.333 52.698 53.050 -0.032 0.000 0.973 3 N CB 1.535 40.001 38.487 -0.034 0.000 1.105 3 N HN 0.068 nan 8.380 nan 0.000 0.470 4 K N 2.183 122.559 120.400 -0.040 0.000 2.419 4 K HA 0.059 4.379 4.320 -0.000 0.000 0.282 4 K C -0.992 175.629 176.600 0.034 0.000 1.056 4 K CA -0.068 56.215 56.287 -0.008 0.000 1.035 4 K CB 0.163 32.650 32.500 -0.022 0.000 0.921 4 K HN 0.254 nan 8.250 nan 0.000 0.472 5 V N 5.378 125.323 119.914 0.052 0.000 2.427 5 V HA 0.329 4.449 4.120 -0.000 0.000 0.286 5 V C -0.294 175.852 176.094 0.088 0.000 1.034 5 V CA -0.806 61.537 62.300 0.071 0.000 0.893 5 V CB 1.622 33.470 31.823 0.042 0.000 0.982 5 V HN 0.497 nan 8.190 nan 0.000 0.452 6 V N 5.005 124.985 119.914 0.110 0.000 2.656 6 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 6 V C -0.470 175.635 176.094 0.019 0.000 1.051 6 V CA -0.662 61.678 62.300 0.068 0.000 0.893 6 V CB 2.341 34.210 31.823 0.078 0.000 0.999 6 V HN 0.577 nan 8.190 nan 0.000 0.426 7 V N 4.848 124.755 119.914 -0.012 0.000 2.384 7 V HA 0.466 4.586 4.120 -0.000 0.000 0.287 7 V C -0.281 175.782 176.094 -0.053 0.000 1.020 7 V CA -0.553 61.724 62.300 -0.039 0.000 0.850 7 V CB 1.835 33.622 31.823 -0.061 0.000 0.987 7 V HN 0.608 nan 8.190 nan 0.000 0.436 8 V N 5.056 124.928 119.914 -0.071 0.000 2.370 8 V HA 0.678 4.798 4.120 -0.000 0.000 0.283 8 V C 0.368 176.404 176.094 -0.097 0.000 1.023 8 V CA -0.176 62.074 62.300 -0.083 0.000 0.857 8 V CB 1.826 33.592 31.823 -0.096 0.000 0.985 8 V HN 1.042 nan 8.190 nan 0.000 0.443 9 T N 1.368 115.877 114.554 -0.076 0.000 2.901 9 T HA 0.967 5.317 4.350 -0.000 0.000 0.293 9 T C -0.244 174.430 174.700 -0.043 0.000 1.084 9 T CA -0.360 61.698 62.100 -0.069 0.000 1.008 9 T CB 2.293 71.147 68.868 -0.025 0.000 1.170 9 T HN 1.334 nan 8.240 nan 0.000 0.509 10 G N 0.140 108.941 108.800 0.002 0.000 2.377 10 G HA2 0.513 4.473 3.960 -0.000 0.000 0.297 10 G HA3 0.513 4.473 3.960 -0.000 0.000 0.297 10 G C -0.683 174.245 174.900 0.046 0.000 1.547 10 G CA -0.237 44.859 45.100 -0.008 0.000 0.833 10 G HN 1.660 nan 8.290 nan 0.000 0.583 11 V N -1.102 118.774 119.914 -0.064 0.000 3.003 11 V HA 0.700 4.820 4.120 -0.000 0.000 0.305 11 V C -2.135 173.970 176.094 0.018 0.000 1.078 11 V CA -1.866 60.377 62.300 -0.095 0.000 1.083 11 V CB 0.903 32.605 31.823 -0.202 0.000 1.039 11 V HN 0.539 nan 8.190 nan 0.000 0.481 12 P HA 0.309 nan 4.420 nan 0.000 0.264 12 P C 0.945 178.263 177.300 0.031 0.000 1.193 12 P CA 1.801 64.932 63.100 0.052 0.000 0.763 12 P CB 0.666 32.384 31.700 0.030 0.000 0.810 13 G N 1.938 110.755 108.800 0.028 0.000 2.241 13 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 13 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 13 G C 0.942 175.846 174.900 0.006 0.000 0.998 13 G CA 0.148 45.257 45.100 0.015 0.000 0.621 13 G HN 0.526 nan 8.290 nan 0.000 0.519 14 V N 1.335 121.251 119.914 0.003 0.000 3.380 14 V HA 0.418 4.538 4.120 -0.000 0.000 0.268 14 V C 2.053 178.141 176.094 -0.010 0.000 1.168 14 V CA 2.483 64.778 62.300 -0.009 0.000 1.156 14 V CB -0.541 31.270 31.823 -0.021 0.000 0.785 14 V HN 2.250 nan 8.190 nan 0.000 0.487 15 G N 0.542 109.339 108.800 -0.004 0.000 2.246 15 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.273 15 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.273 15 G C 0.942 175.830 174.900 -0.019 0.000 1.055 15 G CA 1.097 46.191 45.100 -0.009 0.000 0.851 15 G HN 0.960 nan 8.290 nan 0.000 0.500 16 S N -1.317 114.371 115.700 -0.021 0.000 2.368 16 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 16 S C 2.180 176.752 174.600 -0.046 0.000 1.030 16 S CA 2.265 60.443 58.200 -0.037 0.000 0.999 16 S CB -0.520 62.654 63.200 -0.043 0.000 0.844 16 S HN 0.577 nan 8.310 nan 0.000 0.459 17 T N 2.357 116.887 114.554 -0.040 0.000 2.674 17 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 17 T C 2.043 176.722 174.700 -0.035 0.000 1.039 17 T CA 1.986 64.061 62.100 -0.042 0.000 1.150 17 T CB -1.158 67.691 68.868 -0.032 0.000 0.864 17 T HN 0.579 nan 8.240 nan 0.000 0.427 18 T N 2.486 117.025 114.554 -0.025 0.000 2.607 18 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 18 T C 2.513 177.197 174.700 -0.027 0.000 1.049 18 T CA 2.046 64.133 62.100 -0.022 0.000 1.162 18 T CB -0.704 68.155 68.868 -0.016 0.000 0.863 18 T HN 0.628 nan 8.240 nan 0.000 0.424 19 S N 2.246 117.928 115.700 -0.030 0.000 2.356 19 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 19 S C 2.368 176.940 174.600 -0.047 0.000 1.032 19 S CA 1.707 59.886 58.200 -0.034 0.000 1.005 19 S CB -0.907 62.272 63.200 -0.034 0.000 0.867 19 S HN 0.649 nan 8.310 nan 0.000 0.449 20 S N 1.450 117.114 115.700 -0.061 0.000 2.423 20 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 20 S C 2.119 176.667 174.600 -0.087 0.000 1.014 20 S CA 1.015 59.162 58.200 -0.088 0.000 0.965 20 S CB -0.724 62.411 63.200 -0.108 0.000 0.785 20 S HN 0.689 nan 8.310 nan 0.000 0.495 21 Q N 0.955 120.718 119.800 -0.061 0.000 2.079 21 Q HA -0.015 4.325 4.340 -0.000 0.000 0.200 21 Q C 2.186 178.166 176.000 -0.033 0.000 0.974 21 Q CA 1.381 57.157 55.803 -0.045 0.000 0.840 21 Q CB -0.300 28.421 28.738 -0.029 0.000 0.898 21 Q HN 0.642 nan 8.270 nan 0.000 0.430 22 L N 0.311 121.516 121.223 -0.030 0.000 2.083 22 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 22 L C 2.572 179.429 176.870 -0.022 0.000 1.083 22 L CA 1.004 55.832 54.840 -0.020 0.000 0.752 22 L CB -0.564 41.484 42.059 -0.019 0.000 0.899 22 L HN 0.295 nan 8.230 nan 0.000 0.433 23 A N -0.306 122.492 122.820 -0.037 0.000 1.898 23 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 23 A C 2.282 179.847 177.584 -0.031 0.000 1.181 23 A CA 1.575 53.589 52.037 -0.039 0.000 0.620 23 A CB -0.424 18.538 19.000 -0.064 0.000 0.819 23 A HN 0.337 nan 8.150 nan 0.000 0.442 24 M N -0.450 119.120 119.600 -0.049 0.000 2.296 24 M HA -0.120 4.360 4.480 -0.000 0.000 0.265 24 M C 1.218 177.537 176.300 0.032 0.000 1.064 24 M CA 1.184 56.477 55.300 -0.011 0.000 1.109 24 M CB -0.360 32.214 32.600 -0.044 0.000 1.396 24 M HN 0.328 nan 8.290 nan 0.000 0.430 25 D N 0.345 120.752 120.400 0.012 0.000 2.117 25 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 25 D C 1.597 177.909 176.300 0.020 0.000 0.982 25 D CA 1.143 55.154 54.000 0.018 0.000 0.828 25 D CB -0.527 40.277 40.800 0.008 0.000 0.967 25 D HN 0.278 nan 8.370 nan 0.000 0.464 26 N N 0.536 119.244 118.700 0.014 0.000 2.149 26 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 26 N C 1.921 177.447 175.510 0.027 0.000 1.019 26 N CA 0.471 53.530 53.050 0.015 0.000 0.857 26 N CB -0.377 38.115 38.487 0.008 0.000 0.997 26 N HN 0.226 nan 8.380 nan 0.000 0.426 27 L N -0.046 121.203 121.223 0.043 0.000 2.313 27 L HA 0.035 4.375 4.340 -0.000 0.000 0.214 27 L C 2.366 179.272 176.870 0.060 0.000 1.119 27 L CA 0.419 55.298 54.840 0.065 0.000 0.809 27 L CB -0.120 42.010 42.059 0.118 0.000 0.933 27 L HN 0.124 nan 8.230 nan 0.000 0.449 28 R N 1.147 121.680 120.500 0.055 0.000 2.075 28 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 28 R C 2.110 178.426 176.300 0.026 0.000 1.126 28 R CA 1.419 57.544 56.100 0.042 0.000 0.963 28 R CB -0.052 30.271 30.300 0.038 0.000 0.858 28 R HN 0.351 nan 8.270 nan 0.000 0.435 29 K N 0.900 121.313 120.400 0.022 0.000 2.574 29 K HA -0.123 4.197 4.320 -0.000 0.000 0.193 29 K C 0.449 177.057 176.600 0.014 0.000 1.035 29 K CA 1.555 57.851 56.287 0.015 0.000 0.982 29 K CB 0.076 32.583 32.500 0.013 0.000 0.795 29 K HN 0.366 nan 8.250 nan 0.000 0.491 30 E N -0.859 119.351 120.200 0.017 0.000 3.029 30 E HA 0.214 4.564 4.350 -0.000 0.000 0.196 30 E C 0.645 177.251 176.600 0.011 0.000 0.973 30 E CA -0.148 56.260 56.400 0.013 0.000 1.242 30 E CB 0.773 30.483 29.700 0.016 0.000 1.056 30 E HN 0.254 nan 8.360 nan 0.000 0.469 31 G N 0.858 109.663 108.800 0.009 0.000 3.211 31 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.206 31 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.206 31 G C 0.280 175.177 174.900 -0.006 0.000 1.418 31 G CA -0.225 44.875 45.100 -0.000 0.000 0.958 31 G HN 0.259 nan 8.290 nan 0.000 0.567 32 V N 2.292 122.206 119.914 -0.000 0.000 2.539 32 V HA 0.325 4.445 4.120 -0.000 0.000 0.300 32 V C 0.465 176.565 176.094 0.010 0.000 1.019 32 V CA 1.333 63.623 62.300 -0.016 0.000 1.160 32 V CB 0.887 32.731 31.823 0.034 0.000 0.901 32 V HN 0.667 nan 8.190 nan 0.000 0.481 33 N N 4.555 123.227 118.700 -0.047 0.000 2.682 33 N HA 0.310 5.050 4.740 -0.000 0.000 0.252 33 N C -1.012 174.485 175.510 -0.021 0.000 1.081 33 N CA -0.472 52.579 53.050 0.002 0.000 0.844 33 N CB 0.512 38.995 38.487 -0.006 0.000 1.167 33 N HN 0.493 nan 8.380 nan 0.000 0.523 34 Y N 1.253 121.552 120.300 -0.002 0.000 2.336 34 Y HA 0.168 4.718 4.550 -0.000 0.000 0.331 34 Y C 1.004 176.903 175.900 -0.001 0.000 1.211 34 Y CA 0.121 58.220 58.100 -0.002 0.000 1.346 34 Y CB 0.891 39.349 38.460 -0.003 0.000 1.271 34 Y HN 0.267 nan 8.280 nan 0.000 0.538 35 K N 4.700 125.198 120.400 0.163 0.000 2.292 35 K HA 0.344 4.664 4.320 -0.000 0.000 0.270 35 K C -1.124 175.541 176.600 0.107 0.000 1.062 35 K CA -0.350 55.995 56.287 0.097 0.000 0.916 35 K CB 0.183 32.715 32.500 0.054 0.000 1.166 35 K HN 0.680 nan 8.250 nan 0.000 0.458 36 M N 4.727 124.375 119.600 0.080 0.000 2.220 36 M HA 0.095 4.575 4.480 -0.000 0.000 0.343 36 M C -0.442 175.881 176.300 0.038 0.000 1.470 36 M CA -0.364 54.966 55.300 0.049 0.000 1.161 36 M CB 0.996 33.611 32.600 0.025 0.000 1.737 36 M HN 0.284 nan 8.290 nan 0.000 0.464 37 V N 3.182 123.120 119.914 0.040 0.000 2.628 37 V HA 0.552 4.672 4.120 -0.000 0.000 0.306 37 V C -0.604 175.513 176.094 0.039 0.000 1.045 37 V CA -0.363 61.958 62.300 0.034 0.000 0.905 37 V CB 2.358 34.201 31.823 0.033 0.000 0.997 37 V HN 0.802 nan 8.190 nan 0.000 0.436 38 S N 5.189 120.912 115.700 0.038 0.000 2.448 38 S HA 0.328 4.798 4.470 -0.000 0.000 0.320 38 S C 0.449 175.106 174.600 0.096 0.000 1.071 38 S CA -0.486 57.748 58.200 0.056 0.000 1.113 38 S CB 0.533 63.755 63.200 0.037 0.000 0.972 38 S HN 0.765 nan 8.310 nan 0.000 0.465 39 F N 4.853 124.792 119.950 -0.019 0.000 2.216 39 F HA 0.106 4.633 4.527 -0.000 0.000 0.300 39 F C 2.113 177.932 175.800 0.032 0.000 1.085 39 F CA 1.909 59.910 58.000 0.002 0.000 1.326 39 F CB -0.470 38.518 39.000 -0.020 0.000 1.027 39 F HN 0.724 nan 8.300 nan 0.000 0.497 40 G N -1.613 107.348 108.800 0.267 0.000 2.625 40 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 40 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 40 G C 1.624 176.608 174.900 0.140 0.000 1.132 40 G CA 0.957 46.174 45.100 0.196 0.000 0.782 40 G HN 0.423 nan 8.290 nan 0.000 0.538 41 S N -0.682 115.088 115.700 0.117 0.000 2.510 41 S HA 0.027 4.497 4.470 -0.000 0.000 0.230 41 S C 2.332 177.002 174.600 0.116 0.000 1.066 41 S CA 0.262 58.549 58.200 0.145 0.000 0.941 41 S CB 0.098 63.354 63.200 0.093 0.000 0.829 41 S HN 0.115 nan 8.310 nan 0.000 0.530 42 V N 1.847 121.762 119.914 0.000 0.000 2.688 42 V HA 0.041 4.161 4.120 -0.000 0.000 0.256 42 V C 1.243 177.290 176.094 -0.079 0.000 1.084 42 V CA 1.237 63.484 62.300 -0.088 0.000 1.103 42 V CB -0.498 31.183 31.823 -0.236 0.000 0.688 42 V HN 0.475 nan 8.190 nan 0.000 0.480 43 M N -0.701 118.898 119.600 -0.002 0.000 2.999 43 M HA 0.297 4.777 4.480 -0.000 0.000 0.206 43 M C -0.007 176.449 176.300 0.260 0.000 1.111 43 M CA -0.104 55.254 55.300 0.097 0.000 0.946 43 M CB 0.539 33.249 32.600 0.184 0.000 1.330 43 M HN 0.297 nan 8.290 nan 0.000 0.533 44 F N -0.054 119.911 119.950 0.024 0.000 2.628 44 F HA 0.076 4.603 4.527 0.000 0.000 0.426 44 F C 1.259 177.070 175.800 0.018 0.000 0.863 44 F CA 0.427 58.447 58.000 0.033 0.000 0.867 44 F CB 0.213 39.238 39.000 0.040 0.000 1.235 44 F HN 0.447 nan 8.300 nan 0.000 0.569 45 E N 0.391 120.549 120.200 -0.071 0.000 2.268 45 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 45 E C 1.379 177.885 176.600 -0.155 0.000 0.995 45 E CA 1.808 58.113 56.400 -0.159 0.000 0.836 45 E CB -0.366 29.302 29.700 -0.054 0.000 0.763 45 E HN 0.334 nan 8.360 nan 0.000 0.491 46 V N 1.517 121.373 119.914 -0.096 0.000 2.374 46 V HA -0.054 4.066 4.120 -0.000 0.000 0.241 46 V C 2.569 178.617 176.094 -0.077 0.000 1.034 46 V CA 1.408 63.669 62.300 -0.064 0.000 1.037 46 V CB -0.576 31.238 31.823 -0.014 0.000 0.682 46 V HN 0.437 nan 8.190 nan 0.000 0.463 47 A N 0.112 122.896 122.820 -0.059 0.000 1.908 47 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 47 A C 2.314 179.827 177.584 -0.119 0.000 1.181 47 A CA 2.356 54.370 52.037 -0.037 0.000 0.627 47 A CB -0.532 18.505 19.000 0.062 0.000 0.818 47 A HN 0.500 nan 8.150 nan 0.000 0.445 48 K N -0.285 119.932 120.400 -0.305 0.000 2.148 48 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 48 K C 2.065 178.548 176.600 -0.195 0.000 1.050 48 K CA 1.483 57.564 56.287 -0.344 0.000 0.942 48 K CB -0.113 31.969 32.500 -0.698 0.000 0.724 48 K HN 0.690 nan 8.250 nan 0.000 0.446 49 E N 1.041 121.140 120.200 -0.168 0.000 2.015 49 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 49 E C 0.871 177.431 176.600 -0.067 0.000 0.991 49 E CA 1.260 57.597 56.400 -0.104 0.000 0.802 49 E CB 0.038 29.686 29.700 -0.087 0.000 0.759 49 E HN 0.369 nan 8.360 nan 0.000 0.447 50 E N 0.665 120.832 120.200 -0.055 0.000 2.505 50 E HA -0.038 4.312 4.350 -0.000 0.000 0.197 50 E C -0.051 176.533 176.600 -0.026 0.000 1.111 50 E CA -0.049 56.332 56.400 -0.032 0.000 0.887 50 E CB -0.173 29.516 29.700 -0.019 0.000 0.913 50 E HN 0.289 nan 8.360 nan 0.000 0.517 51 N N 0.059 118.737 118.700 -0.037 0.000 2.681 51 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 51 N C 0.651 176.157 175.510 -0.006 0.000 1.133 51 N CA 0.666 53.702 53.050 -0.023 0.000 0.732 51 N CB -1.193 37.285 38.487 -0.015 0.000 1.107 51 N HN 0.335 nan 8.380 nan 0.000 0.559 52 L N -0.606 120.615 121.223 -0.003 0.000 2.044 52 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 52 L C 0.827 177.717 176.870 0.035 0.000 1.075 52 L CA 1.157 56.008 54.840 0.017 0.000 0.747 52 L CB 0.104 42.177 42.059 0.023 0.000 0.903 52 L HN -0.060 nan 8.230 nan 0.000 0.435 53 V N -0.453 119.486 119.914 0.042 0.000 2.443 53 V HA 0.150 4.270 4.120 -0.000 0.000 0.293 53 V C 0.679 176.830 176.094 0.095 0.000 1.021 53 V CA -0.053 62.304 62.300 0.094 0.000 0.848 53 V CB 1.611 33.534 31.823 0.166 0.000 0.998 53 V HN 0.258 nan 8.190 nan 0.000 0.424 54 S N 2.361 118.122 115.700 0.102 0.000 2.387 54 S HA 0.043 4.513 4.470 -0.000 0.000 0.221 54 S C 0.547 175.279 174.600 0.221 0.000 1.041 54 S CA 0.462 58.722 58.200 0.102 0.000 0.959 54 S CB 0.063 63.303 63.200 0.066 0.000 0.843 54 S HN 0.721 nan 8.310 nan 0.000 0.488 55 D N 0.760 121.281 120.400 0.202 0.000 2.280 55 D HA 0.360 5.000 4.640 -0.000 0.000 0.236 55 D C 0.915 177.319 176.300 0.174 0.000 1.082 55 D CA -0.683 53.427 54.000 0.184 0.000 0.834 55 D CB 1.236 42.090 40.800 0.090 0.000 1.100 55 D HN 0.096 nan 8.370 nan 0.000 0.486 56 R N 2.418 122.926 120.500 0.014 0.000 2.174 56 R HA -0.170 4.170 4.340 -0.000 0.000 0.253 56 R C -0.138 176.107 176.300 -0.092 0.000 1.165 56 R CA 1.238 57.157 56.100 -0.303 0.000 0.984 56 R CB 0.096 29.943 30.300 -0.754 0.000 0.873 56 R HN 0.465 nan 8.270 nan 0.000 0.456 57 D N 0.283 120.660 120.400 -0.039 0.000 3.038 57 D HA -0.011 4.629 4.640 -0.000 0.000 0.243 57 D C 0.124 176.433 176.300 0.016 0.000 1.245 57 D CA 0.400 54.393 54.000 -0.012 0.000 0.871 57 D CB 0.373 41.165 40.800 -0.014 0.000 1.089 57 D HN 0.556 nan 8.370 nan 0.000 0.464 58 Q N -1.894 117.930 119.800 0.040 0.000 1.720 58 Q HA 0.136 4.476 4.340 -0.000 0.000 0.164 58 Q C 0.814 176.853 176.000 0.065 0.000 0.781 58 Q CA -0.083 55.747 55.803 0.045 0.000 0.818 58 Q CB -0.414 28.353 28.738 0.049 0.000 1.228 58 Q HN 0.067 nan 8.270 nan 0.000 0.376 59 M N 1.171 120.821 119.600 0.084 0.000 2.254 59 M HA 0.012 4.492 4.480 -0.000 0.000 0.265 59 M C 1.840 178.187 176.300 0.079 0.000 1.066 59 M CA 1.530 56.895 55.300 0.108 0.000 1.123 59 M CB -0.116 32.574 32.600 0.151 0.000 1.388 59 M HN 0.309 nan 8.290 nan 0.000 0.425 60 R N 0.794 121.326 120.500 0.054 0.000 2.340 60 R HA 0.010 4.350 4.340 -0.000 0.000 0.215 60 R C 0.522 176.831 176.300 0.016 0.000 1.017 60 R CA 0.610 56.729 56.100 0.032 0.000 1.111 60 R CB -0.224 30.078 30.300 0.004 0.000 1.049 60 R HN 0.324 nan 8.270 nan 0.000 0.490 61 K N 0.258 120.674 120.400 0.026 0.000 2.588 61 K HA 0.128 4.448 4.320 -0.000 0.000 0.216 61 K C 1.657 178.271 176.600 0.024 0.000 1.382 61 K CA 0.128 56.424 56.287 0.015 0.000 1.008 61 K CB 0.388 32.893 32.500 0.008 0.000 1.138 61 K HN 0.145 nan 8.250 nan 0.000 0.619 62 M N 0.249 119.872 119.600 0.038 0.000 2.149 62 M HA 0.001 4.481 4.480 -0.000 0.000 0.261 62 M C -0.059 176.260 176.300 0.032 0.000 1.064 62 M CA 1.653 56.976 55.300 0.039 0.000 1.102 62 M CB 0.052 32.683 32.600 0.052 0.000 1.369 62 M HN -0.132 nan 8.290 nan 0.000 0.408 63 D N -0.934 119.487 120.400 0.035 0.000 2.383 63 D HA 0.122 4.762 4.640 -0.000 0.000 0.186 63 D C -2.662 173.663 176.300 0.041 0.000 1.030 63 D CA -0.615 53.404 54.000 0.031 0.000 0.880 63 D CB 1.175 41.993 40.800 0.030 0.000 3.531 63 D HN -0.215 nan 8.370 nan 0.000 0.473 64 P HA -0.079 nan 4.420 nan 0.000 0.219 64 P C 0.659 177.996 177.300 0.062 0.000 1.146 64 P CA 1.080 64.208 63.100 0.047 0.000 0.808 64 P CB 0.451 32.172 31.700 0.035 0.000 0.779 65 E N -2.354 117.877 120.200 0.051 0.000 2.479 65 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 65 E C 1.193 177.825 176.600 0.052 0.000 1.049 65 E CA 0.677 57.108 56.400 0.051 0.000 0.870 65 E CB -0.464 29.257 29.700 0.034 0.000 0.944 65 E HN 0.143 nan 8.360 nan 0.000 0.492 66 T N -0.579 114.010 114.554 0.058 0.000 3.056 66 T HA -0.059 4.291 4.350 -0.000 0.000 0.243 66 T C 1.569 176.317 174.700 0.081 0.000 0.995 66 T CA 0.311 62.446 62.100 0.059 0.000 1.091 66 T CB 0.135 69.031 68.868 0.047 0.000 0.990 66 T HN 0.241 nan 8.240 nan 0.000 0.464 67 Q N 1.353 121.207 119.800 0.091 0.000 2.297 67 Q HA 0.107 4.447 4.340 -0.000 0.000 0.204 67 Q C 1.668 177.757 176.000 0.148 0.000 0.962 67 Q CA 0.975 56.847 55.803 0.115 0.000 0.879 67 Q CB -0.317 28.484 28.738 0.104 0.000 0.947 67 Q HN 0.301 nan 8.270 nan 0.000 0.462 68 K N 0.587 121.077 120.400 0.150 0.000 2.365 68 K HA -0.005 4.315 4.320 -0.000 0.000 0.197 68 K C 2.032 178.768 176.600 0.225 0.000 1.042 68 K CA 0.675 57.089 56.287 0.211 0.000 0.987 68 K CB 0.127 32.760 32.500 0.220 0.000 0.779 68 K HN 0.156 nan 8.250 nan 0.000 0.484 69 R N 1.043 121.633 120.500 0.150 0.000 2.140 69 R HA 0.112 4.452 4.340 -0.000 0.000 0.213 69 R C 1.702 178.072 176.300 0.117 0.000 1.059 69 R CA 0.560 56.727 56.100 0.112 0.000 1.000 69 R CB 0.182 30.519 30.300 0.063 0.000 0.910 69 R HN 0.059 nan 8.270 nan 0.000 0.455 70 I N 0.752 121.397 120.570 0.125 0.000 3.428 70 I HA -0.079 4.091 4.170 -0.000 0.000 0.286 70 I C 2.261 178.477 176.117 0.164 0.000 1.287 70 I CA 0.473 61.842 61.300 0.115 0.000 1.396 70 I CB -0.005 38.059 38.000 0.106 0.000 1.062 70 I HN 0.386 nan 8.210 nan 0.000 0.471 71 Q N 2.047 121.988 119.800 0.235 0.000 2.107 71 Q HA -0.155 4.185 4.340 -0.000 0.000 0.195 71 Q C 2.250 178.469 176.000 0.365 0.000 0.964 71 Q CA 1.020 57.039 55.803 0.361 0.000 0.833 71 Q CB 0.144 29.080 28.738 0.331 0.000 0.910 71 Q HN 0.503 nan 8.270 nan 0.000 0.465 72 K N 0.686 121.296 120.400 0.350 0.000 2.044 72 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 72 K C 2.130 178.856 176.600 0.210 0.000 1.049 72 K CA 2.234 58.742 56.287 0.367 0.000 0.927 72 K CB -0.717 31.957 32.500 0.291 0.000 0.713 72 K HN 0.369 nan 8.250 nan 0.000 0.443 73 M N -0.223 119.451 119.600 0.124 0.000 2.254 73 M HA 0.168 4.648 4.480 -0.000 0.000 0.265 73 M C 2.421 178.715 176.300 -0.010 0.000 1.066 73 M CA 1.532 56.862 55.300 0.051 0.000 1.123 73 M CB -0.369 32.248 32.600 0.029 0.000 1.388 73 M HN 0.171 nan 8.290 nan 0.000 0.425 74 A N 1.509 124.303 122.820 -0.044 0.000 1.933 74 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 74 A C 2.413 179.740 177.584 -0.429 0.000 1.175 74 A CA 1.871 53.740 52.037 -0.279 0.000 0.628 74 A CB -1.545 17.217 19.000 -0.397 0.000 0.814 74 A HN 0.661 nan 8.150 nan 0.000 0.444 75 G N -0.851 107.854 108.800 -0.159 0.000 2.430 75 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 75 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 75 G C 1.698 176.611 174.900 0.022 0.000 1.146 75 G CA 0.588 45.700 45.100 0.019 0.000 0.793 75 G HN 0.552 nan 8.290 nan 0.000 0.537 76 R N 0.488 121.008 120.500 0.033 0.000 2.105 76 R HA -0.029 4.311 4.340 -0.000 0.000 0.239 76 R C 2.477 178.774 176.300 -0.006 0.000 1.135 76 R CA 1.272 57.391 56.100 0.030 0.000 0.967 76 R CB -0.205 30.116 30.300 0.035 0.000 0.861 76 R HN 0.297 nan 8.270 nan 0.000 0.442 77 K N 0.461 120.834 120.400 -0.045 0.000 2.103 77 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 77 K C 2.016 178.584 176.600 -0.053 0.000 1.052 77 K CA 1.067 57.321 56.287 -0.054 0.000 0.945 77 K CB -0.003 32.449 32.500 -0.080 0.000 0.722 77 K HN 0.174 nan 8.250 nan 0.000 0.443 78 I N 0.887 121.411 120.570 -0.077 0.000 2.761 78 I HA -0.133 4.037 4.170 -0.000 0.000 0.261 78 I C 2.256 178.373 176.117 0.001 0.000 1.198 78 I CA 0.317 61.591 61.300 -0.044 0.000 1.482 78 I CB -0.235 37.733 38.000 -0.054 0.000 1.100 78 I HN 0.082 nan 8.210 nan 0.000 0.445 79 A N 0.824 123.649 122.820 0.009 0.000 2.070 79 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 79 A C 2.159 179.752 177.584 0.014 0.000 1.159 79 A CA 1.408 53.459 52.037 0.024 0.000 0.656 79 A CB -0.390 18.630 19.000 0.034 0.000 0.800 79 A HN 0.462 nan 8.150 nan 0.000 0.453 80 E N -0.469 119.733 120.200 0.004 0.000 2.028 80 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 80 E C 1.928 178.529 176.600 0.002 0.000 0.984 80 E CA 1.312 57.713 56.400 0.001 0.000 0.800 80 E CB -0.299 29.398 29.700 -0.005 0.000 0.758 80 E HN 0.647 nan 8.360 nan 0.000 0.448 81 M N 0.741 120.342 119.600 0.001 0.000 2.435 81 M HA -0.090 4.390 4.480 -0.000 0.000 0.262 81 M C 2.078 178.383 176.300 0.008 0.000 1.065 81 M CA 0.839 56.141 55.300 0.004 0.000 1.076 81 M CB -0.127 32.477 32.600 0.007 0.000 1.403 81 M HN 0.057 nan 8.290 nan 0.000 0.454 82 A N 0.171 122.998 122.820 0.012 0.000 2.248 82 A HA -0.075 4.245 4.320 -0.000 0.000 0.210 82 A C 1.453 179.041 177.584 0.006 0.000 1.174 82 A CA 0.936 52.981 52.037 0.014 0.000 0.750 82 A CB -0.402 18.610 19.000 0.020 0.000 0.780 82 A HN 0.439 nan 8.150 nan 0.000 0.478 83 K N -0.610 119.791 120.400 0.002 0.000 3.239 83 K HA 0.291 4.611 4.320 -0.000 0.000 0.204 83 K C 0.107 176.704 176.600 -0.005 0.000 1.126 83 K CA 0.076 56.362 56.287 -0.001 0.000 0.948 83 K CB 0.313 32.814 32.500 0.001 0.000 0.818 83 K HN 0.245 nan 8.250 nan 0.000 0.480 84 E N -0.789 119.406 120.200 -0.009 0.000 3.863 84 E HA 0.328 4.678 4.350 -0.000 0.000 0.197 84 E C -0.662 175.925 176.600 -0.023 0.000 1.299 84 E CA 0.318 56.710 56.400 -0.012 0.000 1.522 84 E CB 1.070 30.765 29.700 -0.008 0.000 1.732 84 E HN 0.136 nan 8.360 nan 0.000 0.560 85 S N -0.665 115.016 115.700 -0.031 0.000 2.724 85 S HA 0.480 4.950 4.470 -0.000 0.000 0.278 85 S C -2.901 171.649 174.600 -0.082 0.000 1.190 85 S CA -0.993 57.173 58.200 -0.057 0.000 0.860 85 S CB 0.845 64.011 63.200 -0.056 0.000 1.206 85 S HN -0.053 nan 8.310 nan 0.000 0.507 86 P HA 0.183 nan 4.420 nan 0.000 0.258 86 P C -1.359 175.875 177.300 -0.110 0.000 1.187 86 P CA 0.271 63.197 63.100 -0.289 0.000 0.767 86 P CB 0.056 31.350 31.700 -0.676 0.000 0.770 87 V N 3.715 123.656 119.914 0.046 0.000 2.495 87 V HA 0.677 4.797 4.120 -0.000 0.000 0.298 87 V C 0.219 176.471 176.094 0.264 0.000 1.031 87 V CA -0.811 61.581 62.300 0.153 0.000 0.871 87 V CB 1.824 33.694 31.823 0.078 0.000 0.988 87 V HN 0.505 nan 8.190 nan 0.000 0.432 88 A N 4.470 127.431 122.820 0.235 0.000 2.285 88 A HA 0.759 5.079 4.320 -0.000 0.000 0.310 88 A C -0.692 176.922 177.584 0.049 0.000 1.266 88 A CA -0.481 51.615 52.037 0.099 0.000 0.832 88 A CB 1.091 20.062 19.000 -0.049 0.000 1.163 88 A HN 0.671 nan 8.150 nan 0.000 0.499 89 V N 3.061 122.997 119.914 0.038 0.000 2.348 89 V HA 0.152 4.272 4.120 -0.000 0.000 0.270 89 V C -0.131 175.964 176.094 0.001 0.000 1.037 89 V CA -0.332 61.996 62.300 0.047 0.000 0.872 89 V CB 1.001 32.875 31.823 0.084 0.000 1.002 89 V HN 0.912 nan 8.190 nan 0.000 0.464 90 D N 3.770 124.169 120.400 -0.002 0.000 2.352 90 D HA 0.466 5.106 4.640 -0.000 0.000 0.245 90 D C 0.210 176.451 176.300 -0.097 0.000 1.224 90 D CA 0.563 54.525 54.000 -0.063 0.000 0.879 90 D CB 0.812 41.581 40.800 -0.052 0.000 1.057 90 D HN 0.696 nan 8.370 nan 0.000 0.491 91 T N 2.214 116.639 114.554 -0.214 0.000 2.587 91 T HA 0.333 4.683 4.350 -0.000 0.000 0.282 91 T C -1.561 172.808 174.700 -0.552 0.000 1.018 91 T CA -0.581 61.312 62.100 -0.345 0.000 1.120 91 T CB 0.648 69.334 68.868 -0.305 0.000 1.538 91 T HN 0.330 nan 8.240 nan 0.000 0.480 92 H N 0.506 119.513 119.070 -0.106 0.000 2.717 92 H HA 0.485 5.041 4.556 -0.000 0.000 0.366 92 H C 0.762 176.078 175.328 -0.019 0.000 1.132 92 H CA -0.457 55.566 56.048 -0.042 0.000 1.180 92 H CB 2.095 31.862 29.762 0.008 0.000 1.678 92 H HN 0.539 nan 8.280 nan 0.000 0.537 93 S N 1.753 117.552 115.700 0.165 0.000 2.356 93 S HA -0.066 4.404 4.470 -0.000 0.000 0.223 93 S C 0.762 175.492 174.600 0.217 0.000 1.032 93 S CA 1.756 60.081 58.200 0.208 0.000 1.005 93 S CB 0.160 63.419 63.200 0.099 0.000 0.867 93 S HN 0.856 nan 8.310 nan 0.000 0.449 94 T N -1.243 113.438 114.554 0.212 0.000 2.923 94 T HA 0.637 4.987 4.350 -0.000 0.000 0.311 94 T C -1.155 173.722 174.700 0.296 0.000 1.183 94 T CA -0.862 61.373 62.100 0.225 0.000 1.020 94 T CB 1.664 70.650 68.868 0.196 0.000 1.165 94 T HN -0.102 nan 8.240 nan 0.000 0.482 95 V N 2.550 122.566 119.914 0.169 0.000 2.427 95 V HA 0.571 4.691 4.120 -0.000 0.000 0.286 95 V C 0.762 176.851 176.094 -0.008 0.000 1.034 95 V CA -0.748 61.590 62.300 0.064 0.000 0.893 95 V CB 1.620 33.455 31.823 0.020 0.000 0.982 95 V HN 1.089 nan 8.190 nan 0.000 0.452 96 S N 4.241 119.854 115.700 -0.145 0.000 2.700 96 S HA 0.250 4.720 4.470 -0.000 0.000 0.321 96 S C 0.431 174.915 174.600 -0.193 0.000 1.161 96 S CA -0.382 57.648 58.200 -0.283 0.000 1.078 96 S CB -0.424 62.538 63.200 -0.397 0.000 1.302 96 S HN 1.022 nan 8.310 nan 0.000 0.540 97 T N 2.726 117.171 114.554 -0.182 0.000 2.927 97 T HA 0.532 4.882 4.350 -0.000 0.000 0.281 97 T C -1.523 173.086 174.700 -0.151 0.000 0.998 97 T CA -1.809 60.218 62.100 -0.121 0.000 1.019 97 T CB 1.306 70.133 68.868 -0.068 0.000 1.061 97 T HN 0.311 nan 8.240 nan 0.000 0.518 98 P HA -0.033 nan 4.420 nan 0.000 0.221 98 P C 0.923 178.158 177.300 -0.109 0.000 1.145 98 P CA 0.858 63.898 63.100 -0.101 0.000 0.795 98 P CB 0.157 31.820 31.700 -0.062 0.000 0.775 99 K N -0.357 119.985 120.400 -0.097 0.000 2.444 99 K HA 0.256 4.576 4.320 -0.000 0.000 0.193 99 K C 1.296 177.823 176.600 -0.122 0.000 1.024 99 K CA 0.620 56.857 56.287 -0.083 0.000 1.077 99 K CB 0.245 32.719 32.500 -0.043 0.000 0.833 99 K HN 0.280 nan 8.250 nan 0.000 0.517 100 G N 0.387 109.061 108.800 -0.210 0.000 2.343 100 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.562 100 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.562 100 G C -1.599 173.091 174.900 -0.350 0.000 1.269 100 G CA -1.066 43.832 45.100 -0.336 0.000 1.011 100 G HN 0.023 nan 8.290 nan 0.000 0.498 101 Y N -0.324 119.931 120.300 -0.075 0.000 2.436 101 Y HA 0.522 5.072 4.550 -0.000 0.000 0.336 101 Y C 0.836 176.720 175.900 -0.026 0.000 1.049 101 Y CA -0.442 57.611 58.100 -0.079 0.000 1.294 101 Y CB 1.249 39.674 38.460 -0.057 0.000 1.179 101 Y HN 0.559 nan 8.280 nan 0.000 0.520 102 L N 8.031 129.324 121.223 0.116 0.000 2.257 102 L HA 0.527 4.867 4.340 -0.000 0.000 0.290 102 L C -2.467 174.464 176.870 0.101 0.000 1.044 102 L CA -2.786 52.107 54.840 0.089 0.000 0.810 102 L CB 0.593 42.689 42.059 0.062 0.000 1.193 102 L HN 0.327 nan 8.230 nan 0.000 0.425 103 P HA 0.074 nan 4.420 nan 0.000 0.264 103 P C 0.408 177.735 177.300 0.046 0.000 1.193 103 P CA 0.095 63.258 63.100 0.106 0.000 0.763 103 P CB 0.878 32.629 31.700 0.084 0.000 0.810 104 G N 2.767 111.605 108.800 0.063 0.000 2.623 104 G HA2 0.045 4.005 3.960 -0.000 0.000 0.214 104 G HA3 0.045 4.005 3.960 -0.000 0.000 0.214 104 G C 0.632 175.318 174.900 -0.356 0.000 1.138 104 G CA 0.017 45.039 45.100 -0.131 0.000 0.794 104 G HN 0.465 nan 8.290 nan 0.000 0.535 105 L N 2.208 123.185 121.223 -0.411 0.000 2.678 105 L HA 0.286 4.626 4.340 -0.000 0.000 0.250 105 L C -2.339 174.205 176.870 -0.543 0.000 1.455 105 L CA -1.667 52.764 54.840 -0.681 0.000 0.823 105 L CB 1.501 42.835 42.059 -1.210 0.000 1.107 105 L HN -0.050 nan 8.230 nan 0.000 0.514 106 P HA 0.053 nan 4.420 nan 0.000 0.269 106 P C 0.883 177.744 177.300 -0.732 0.000 1.217 106 P CA 0.083 62.740 63.100 -0.738 0.000 0.783 106 P CB 1.327 32.198 31.700 -1.382 0.000 0.898 107 S N 1.352 116.784 115.700 -0.446 0.000 2.426 107 S HA -0.232 4.238 4.470 -0.000 0.000 0.253 107 S C 1.556 176.153 174.600 -0.006 0.000 1.104 107 S CA 2.495 60.629 58.200 -0.110 0.000 1.158 107 S CB -1.171 62.096 63.200 0.112 0.000 1.043 107 S HN 0.751 nan 8.310 nan 0.000 0.443 108 W N 1.280 122.600 121.300 0.033 0.000 2.352 108 W HA -0.042 4.618 4.660 0.000 0.000 0.322 108 W C 1.929 178.465 176.519 0.029 0.000 1.208 108 W CA 0.866 58.230 57.345 0.031 0.000 1.286 108 W CB -1.404 28.079 29.460 0.037 0.000 1.167 108 W HN -0.025 nan 8.180 nan 0.000 0.469 109 V N 2.049 121.925 119.914 -0.064 0.000 2.380 109 V HA -0.345 3.775 4.120 -0.000 0.000 0.251 109 V C 2.441 178.502 176.094 -0.054 0.000 1.063 109 V CA 2.131 64.430 62.300 -0.002 0.000 1.055 109 V CB -1.290 30.487 31.823 -0.078 0.000 0.657 109 V HN 0.302 nan 8.190 nan 0.000 0.455 110 L N 0.857 121.980 121.223 -0.168 0.000 2.012 110 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 110 L C 2.087 178.926 176.870 -0.052 0.000 1.073 110 L CA 2.166 56.909 54.840 -0.162 0.000 0.748 110 L CB -1.024 40.914 42.059 -0.201 0.000 0.891 110 L HN 0.412 nan 8.230 nan 0.000 0.431 111 N N -1.211 117.489 118.700 0.001 0.000 2.309 111 N HA -0.161 4.579 4.740 -0.000 0.000 0.182 111 N C 1.471 177.005 175.510 0.039 0.000 1.018 111 N CA 0.758 53.827 53.050 0.033 0.000 0.876 111 N CB 0.028 38.555 38.487 0.065 0.000 0.972 111 N HN 0.441 nan 8.380 nan 0.000 0.434 112 E N 1.190 121.421 120.200 0.052 0.000 2.001 112 E HA -0.126 4.223 4.350 -0.000 0.000 0.193 112 E C 2.131 178.753 176.600 0.038 0.000 0.994 112 E CA 0.888 57.322 56.400 0.056 0.000 0.815 112 E CB -0.440 29.308 29.700 0.081 0.000 0.770 112 E HN 0.190 nan 8.360 nan 0.000 0.453 113 L N 1.262 122.505 121.223 0.034 0.000 2.012 113 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 113 L C 0.897 177.774 176.870 0.011 0.000 1.073 113 L CA 1.141 55.996 54.840 0.026 0.000 0.748 113 L CB -1.347 40.722 42.059 0.017 0.000 0.891 113 L HN 0.269 nan 8.230 nan 0.000 0.431 114 N N -0.726 117.972 118.700 -0.002 0.000 2.669 114 N HA -0.141 4.599 4.740 -0.000 0.000 0.266 114 N C -2.257 173.255 175.510 0.003 0.000 1.024 114 N CA 0.249 53.299 53.050 0.000 0.000 0.766 114 N CB -0.599 37.895 38.487 0.012 0.000 0.898 114 N HN 0.260 nan 8.380 nan 0.000 0.548 115 P HA 0.105 nan 4.420 nan 0.000 0.270 115 P C -0.141 177.167 177.300 0.013 0.000 1.223 115 P CA 0.025 63.128 63.100 0.004 0.000 0.785 115 P CB 0.789 32.481 31.700 -0.013 0.000 0.923 116 D N -0.109 120.305 120.400 0.023 0.000 2.379 116 D HA 0.104 4.744 4.640 -0.000 0.000 0.218 116 D C 0.278 176.593 176.300 0.024 0.000 1.006 116 D CA 0.837 54.852 54.000 0.024 0.000 0.893 116 D CB 0.445 41.264 40.800 0.031 0.000 1.019 116 D HN 0.163 nan 8.370 nan 0.000 0.503 117 L N 0.855 122.094 121.223 0.027 0.000 2.431 117 L HA 0.462 4.802 4.340 -0.000 0.000 0.266 117 L C -1.726 175.150 176.870 0.010 0.000 0.978 117 L CA -0.571 54.281 54.840 0.020 0.000 0.822 117 L CB 2.402 44.477 42.059 0.026 0.000 1.310 117 L HN -0.226 nan 8.230 nan 0.000 0.409 118 I N 5.905 126.479 120.570 0.007 0.000 2.418 118 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 118 I C -0.701 175.411 176.117 -0.009 0.000 1.008 118 I CA -0.392 60.912 61.300 0.006 0.000 1.104 118 I CB 1.748 39.773 38.000 0.042 0.000 1.264 118 I HN 0.500 nan 8.210 nan 0.000 0.438 119 I N 6.705 127.260 120.570 -0.025 0.000 2.377 119 I HA 0.398 4.568 4.170 -0.000 0.000 0.293 119 I C -0.584 175.510 176.117 -0.039 0.000 0.987 119 I CA -0.841 60.437 61.300 -0.038 0.000 1.185 119 I CB 1.987 39.954 38.000 -0.055 0.000 1.341 119 I HN 0.172 nan 8.210 nan 0.000 0.455 120 V N 7.246 127.134 119.914 -0.043 0.000 2.376 120 V HA 0.297 4.417 4.120 -0.000 0.000 0.287 120 V C -0.114 175.948 176.094 -0.054 0.000 1.015 120 V CA -0.658 61.612 62.300 -0.050 0.000 0.834 120 V CB 1.820 33.608 31.823 -0.058 0.000 1.001 120 V HN 0.375 nan 8.190 nan 0.000 0.428 121 V N 5.671 125.553 119.914 -0.052 0.000 2.407 121 V HA 0.527 4.647 4.120 -0.000 0.000 0.278 121 V C 0.087 176.151 176.094 -0.051 0.000 1.037 121 V CA -0.352 61.919 62.300 -0.049 0.000 0.900 121 V CB 1.234 33.031 31.823 -0.044 0.000 0.983 121 V HN 0.966 nan 8.190 nan 0.000 0.459 122 E N 2.236 122.407 120.200 -0.048 0.000 2.423 122 E HA 0.829 5.179 4.350 -0.000 0.000 0.269 122 E C -0.760 175.819 176.600 -0.035 0.000 0.948 122 E CA -0.810 55.561 56.400 -0.047 0.000 0.802 122 E CB 2.636 32.303 29.700 -0.055 0.000 1.339 122 E HN 0.609 nan 8.360 nan 0.000 0.445 123 T N -0.287 114.249 114.554 -0.030 0.000 2.686 123 T HA 0.224 4.574 4.350 -0.000 0.000 0.308 123 T C -1.239 173.452 174.700 -0.015 0.000 1.667 123 T CA -0.362 61.726 62.100 -0.021 0.000 0.987 123 T CB 1.018 69.876 68.868 -0.016 0.000 1.652 123 T HN 0.666 nan 8.240 nan 0.000 0.496 124 T N -0.007 114.542 114.554 -0.008 0.000 2.856 124 T HA 0.393 4.743 4.350 -0.000 0.000 0.306 124 T C 1.753 176.456 174.700 0.003 0.000 1.062 124 T CA 0.382 62.481 62.100 -0.001 0.000 1.083 124 T CB 0.447 69.316 68.868 0.001 0.000 0.984 124 T HN 0.921 nan 8.240 nan 0.000 0.542 125 G N 0.769 109.576 108.800 0.011 0.000 2.422 125 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 125 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 125 G C 1.188 176.097 174.900 0.014 0.000 1.146 125 G CA 0.603 45.713 45.100 0.017 0.000 0.769 125 G HN 0.808 nan 8.290 nan 0.000 0.547 126 D N 0.850 121.257 120.400 0.011 0.000 2.092 126 D HA -0.095 4.545 4.640 -0.000 0.000 0.193 126 D C 2.417 178.720 176.300 0.006 0.000 0.994 126 D CA 1.133 55.138 54.000 0.009 0.000 0.828 126 D CB -0.269 40.535 40.800 0.006 0.000 0.963 126 D HN 0.462 nan 8.370 nan 0.000 0.450 127 E N 0.208 120.410 120.200 0.004 0.000 2.077 127 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 127 E C 2.439 179.041 176.600 0.003 0.000 0.989 127 E CA 0.467 56.868 56.400 0.002 0.000 0.800 127 E CB -0.067 29.633 29.700 -0.002 0.000 0.746 127 E HN 0.302 nan 8.360 nan 0.000 0.452 128 I N 0.824 121.396 120.570 0.004 0.000 2.179 128 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 128 I C 2.491 178.614 176.117 0.011 0.000 1.088 128 I CA 0.598 61.902 61.300 0.006 0.000 1.357 128 I CB -0.160 37.844 38.000 0.007 0.000 1.051 128 I HN 0.121 nan 8.210 nan 0.000 0.409 129 L N 0.390 121.621 121.223 0.013 0.000 2.046 129 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 129 L C 2.354 179.230 176.870 0.010 0.000 1.077 129 L CA 1.828 56.677 54.840 0.014 0.000 0.747 129 L CB -0.616 41.452 42.059 0.015 0.000 0.896 129 L HN 0.257 nan 8.230 nan 0.000 0.432 130 M N -0.780 118.824 119.600 0.008 0.000 2.175 130 M HA -0.201 4.279 4.480 -0.000 0.000 0.264 130 M C 2.337 178.640 176.300 0.005 0.000 1.063 130 M CA 1.673 56.977 55.300 0.006 0.000 1.119 130 M CB -0.417 32.186 32.600 0.004 0.000 1.377 130 M HN 0.316 nan 8.290 nan 0.000 0.415 131 R N -0.385 120.118 120.500 0.005 0.000 2.075 131 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 131 R C 2.326 178.630 176.300 0.006 0.000 1.126 131 R CA 1.394 57.497 56.100 0.004 0.000 0.963 131 R CB -0.353 29.949 30.300 0.003 0.000 0.858 131 R HN 0.448 nan 8.270 nan 0.000 0.435 132 R N 0.469 120.974 120.500 0.008 0.000 2.091 132 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 132 R C 2.252 178.557 176.300 0.008 0.000 1.136 132 R CA 1.574 57.680 56.100 0.009 0.000 0.959 132 R CB -0.244 30.064 30.300 0.013 0.000 0.856 132 R HN 0.222 nan 8.270 nan 0.000 0.437 133 M N 0.413 120.017 119.600 0.007 0.000 2.446 133 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 133 M C 1.305 177.608 176.300 0.005 0.000 1.066 133 M CA 1.329 56.633 55.300 0.006 0.000 1.087 133 M CB 0.012 32.615 32.600 0.006 0.000 1.406 133 M HN 0.095 nan 8.290 nan 0.000 0.459 134 S N -1.777 113.925 115.700 0.004 0.000 2.601 134 S HA 0.167 4.637 4.470 -0.000 0.000 0.244 134 S C -0.159 174.443 174.600 0.004 0.000 1.001 134 S CA -0.758 57.444 58.200 0.004 0.000 0.984 134 S CB 0.074 63.275 63.200 0.003 0.000 0.842 134 S HN 0.260 nan 8.310 nan 0.000 0.474 135 D N 0.966 121.368 120.400 0.004 0.000 2.391 135 D HA 0.317 4.957 4.640 -0.000 0.000 0.245 135 D C -0.063 176.239 176.300 0.004 0.000 1.069 135 D CA -0.281 53.722 54.000 0.004 0.000 0.831 135 D CB 1.727 42.529 40.800 0.004 0.000 1.204 135 D HN 0.003 nan 8.370 nan 0.000 0.503 136 E N 1.625 121.827 120.200 0.004 0.000 2.485 136 E HA -0.019 4.330 4.350 -0.000 0.000 0.213 136 E C 1.372 177.974 176.600 0.004 0.000 0.923 136 E CA 0.154 56.556 56.400 0.004 0.000 1.054 136 E CB 0.144 29.846 29.700 0.004 0.000 1.077 136 E HN 0.443 nan 8.360 nan 0.000 0.509 137 T N 0.547 115.102 114.554 0.002 0.000 3.163 137 T HA 0.055 4.405 4.350 -0.000 0.000 0.260 137 T C 0.290 174.988 174.700 -0.003 0.000 1.156 137 T CA 0.515 62.616 62.100 0.001 0.000 1.072 137 T CB 0.036 68.904 68.868 0.000 0.000 0.937 137 T HN -0.039 nan 8.240 nan 0.000 0.528 138 R N -0.291 120.208 120.500 -0.002 0.000 2.680 138 R HA 0.554 4.894 4.340 -0.000 0.000 0.269 138 R C -1.716 174.585 176.300 0.000 0.000 1.026 138 R CA -0.915 55.182 56.100 -0.004 0.000 0.889 138 R CB 2.456 32.754 30.300 -0.005 0.000 1.241 138 R HN 0.097 nan 8.270 nan 0.000 0.463 139 V N 0.257 120.171 119.914 -0.000 0.000 2.525 139 V HA 0.695 4.815 4.120 -0.000 0.000 0.299 139 V C -0.076 176.019 176.094 0.001 0.000 1.034 139 V CA -0.763 61.538 62.300 0.002 0.000 0.863 139 V CB 1.673 33.498 31.823 0.003 0.000 0.999 139 V HN 0.977 nan 8.190 nan 0.000 0.423 140 R N 1.248 121.750 120.500 0.003 0.000 2.464 140 R HA 0.226 4.566 4.340 -0.000 0.000 0.282 140 R C -0.975 175.329 176.300 0.008 0.000 0.670 140 R CA -0.242 55.860 56.100 0.004 0.000 0.910 140 R CB -0.730 29.574 30.300 0.006 0.000 1.533 140 R HN 0.727 nan 8.270 nan 0.000 0.536 141 D N 1.213 121.617 120.400 0.006 0.000 2.274 141 D HA 0.436 5.076 4.640 -0.000 0.000 0.239 141 D C 0.426 176.729 176.300 0.004 0.000 1.104 141 D CA -0.382 53.623 54.000 0.008 0.000 0.840 141 D CB 0.887 41.692 40.800 0.008 0.000 1.100 141 D HN 0.111 nan 8.370 nan 0.000 0.477 142 L N 2.955 124.181 121.223 0.005 0.000 5.620 142 L HA 0.067 4.407 4.340 -0.000 0.000 0.568 142 L C -0.929 175.942 176.870 0.003 0.000 0.669 142 L CA 0.046 54.886 54.840 0.001 0.000 2.361 142 L CB -0.331 41.725 42.059 -0.005 0.000 1.820 142 L HN 0.360 nan 8.230 nan 0.000 0.571 143 D N 0.047 120.453 120.400 0.011 0.000 2.466 143 D HA 0.555 5.195 4.640 -0.000 0.000 0.262 143 D C 0.237 176.549 176.300 0.020 0.000 1.177 143 D CA 0.237 54.249 54.000 0.019 0.000 1.035 143 D CB 1.548 42.370 40.800 0.037 0.000 1.105 143 D HN -0.084 nan 8.370 nan 0.000 0.551 144 T N -1.504 113.066 114.554 0.026 0.000 2.907 144 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 144 T C 0.838 175.557 174.700 0.031 0.000 1.066 144 T CA -0.148 61.965 62.100 0.023 0.000 1.012 144 T CB 1.398 70.277 68.868 0.017 0.000 1.184 144 T HN 0.198 nan 8.240 nan 0.000 0.522 145 A N 1.235 124.070 122.820 0.025 0.000 1.986 145 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 145 A C 2.416 180.021 177.584 0.035 0.000 1.171 145 A CA 2.585 54.638 52.037 0.027 0.000 0.640 145 A CB -0.998 18.014 19.000 0.020 0.000 0.811 145 A HN 0.702 nan 8.150 nan 0.000 0.451 146 S N -0.700 115.020 115.700 0.033 0.000 2.371 146 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 146 S C 2.258 176.891 174.600 0.055 0.000 1.029 146 S CA 1.733 59.955 58.200 0.038 0.000 0.978 146 S CB -0.548 62.667 63.200 0.024 0.000 0.833 146 S HN 0.914 nan 8.310 nan 0.000 0.466 147 T N 0.821 115.409 114.554 0.057 0.000 2.915 147 T HA 0.076 4.426 4.350 -0.000 0.000 0.269 147 T C 1.678 176.459 174.700 0.135 0.000 1.071 147 T CA 0.793 62.944 62.100 0.086 0.000 1.132 147 T CB -0.580 68.325 68.868 0.062 0.000 0.878 147 T HN 0.332 nan 8.240 nan 0.000 0.479 148 I N 0.931 121.565 120.570 0.108 0.000 2.353 148 I HA -0.065 4.105 4.170 -0.000 0.000 0.248 148 I C 2.883 179.063 176.117 0.105 0.000 1.119 148 I CA 1.064 62.436 61.300 0.119 0.000 1.417 148 I CB -0.269 37.773 38.000 0.070 0.000 1.078 148 I HN 0.210 nan 8.210 nan 0.000 0.421 149 E N 0.572 120.823 120.200 0.085 0.000 2.072 149 E HA -0.286 4.064 4.350 -0.000 0.000 0.191 149 E C 2.009 178.686 176.600 0.128 0.000 0.985 149 E CA 1.132 57.583 56.400 0.085 0.000 0.801 149 E CB -0.352 29.395 29.700 0.077 0.000 0.750 149 E HN 0.568 nan 8.360 nan 0.000 0.452 150 Q N 0.306 120.180 119.800 0.124 0.000 2.061 150 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 150 Q C 2.233 178.292 176.000 0.100 0.000 0.984 150 Q CA 1.650 57.519 55.803 0.110 0.000 0.846 150 Q CB -0.224 28.581 28.738 0.111 0.000 0.902 150 Q HN 0.501 nan 8.270 nan 0.000 0.421 151 H N -0.486 118.588 119.070 0.007 0.000 2.352 151 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 151 H C 2.043 177.280 175.328 -0.152 0.000 1.097 151 H CA 1.477 57.432 56.048 -0.155 0.000 1.311 151 H CB 0.280 30.096 29.762 0.089 0.000 1.377 151 H HN 0.388 nan 8.280 nan 0.000 0.504 152 Q N -0.480 119.317 119.800 -0.004 0.000 2.167 152 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 152 Q C 2.068 178.046 176.000 -0.036 0.000 0.970 152 Q CA 1.074 56.826 55.803 -0.084 0.000 0.855 152 Q CB -0.088 28.615 28.738 -0.060 0.000 0.911 152 Q HN 0.434 nan 8.270 nan 0.000 0.438 153 F N 1.316 121.199 119.950 -0.111 0.000 2.051 153 F HA -0.240 4.287 4.527 -0.000 0.000 0.296 153 F C 2.075 177.784 175.800 -0.151 0.000 1.122 153 F CA 1.348 59.283 58.000 -0.108 0.000 1.201 153 F CB -0.093 38.859 39.000 -0.080 0.000 0.978 153 F HN 0.016 nan 8.300 nan 0.000 0.472 154 M N 0.160 119.854 119.600 0.157 0.000 2.213 154 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 154 M C 1.818 178.047 176.300 -0.117 0.000 1.062 154 M CA 1.418 56.696 55.300 -0.037 0.000 1.105 154 M CB -1.847 30.503 32.600 -0.417 0.000 1.385 154 M HN 0.334 nan 8.290 nan 0.000 0.417 155 N N -0.090 118.538 118.700 -0.121 0.000 2.166 155 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 155 N C 1.838 177.261 175.510 -0.145 0.000 1.019 155 N CA 0.756 53.736 53.050 -0.116 0.000 0.856 155 N CB 0.025 38.427 38.487 -0.141 0.000 0.993 155 N HN 0.375 nan 8.380 nan 0.000 0.426 156 R N 0.438 120.836 120.500 -0.170 0.000 2.066 156 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 156 R C 2.379 178.553 176.300 -0.209 0.000 1.131 156 R CA 1.092 57.072 56.100 -0.199 0.000 0.955 156 R CB -0.469 29.666 30.300 -0.275 0.000 0.851 156 R HN 0.335 nan 8.270 nan 0.000 0.432 157 C N 0.176 119.353 119.300 -0.205 0.000 2.413 157 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 157 C C 2.963 177.808 174.990 -0.240 0.000 1.228 157 C CA 0.920 59.834 59.018 -0.174 0.000 1.731 157 C CB -1.058 26.636 27.740 -0.077 0.000 2.042 157 C HN 0.611 nan 8.230 nan 0.000 0.468 158 A N 0.639 123.280 122.820 -0.298 0.000 1.865 158 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 158 A C 2.399 179.450 177.584 -0.888 0.000 1.191 158 A CA 2.382 54.073 52.037 -0.577 0.000 0.623 158 A CB -1.149 17.571 19.000 -0.467 0.000 0.826 158 A HN 0.612 nan 8.150 nan 0.000 0.444 159 A N -1.147 121.389 122.820 -0.473 0.000 1.892 159 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 159 A C 2.212 179.697 177.584 -0.165 0.000 1.188 159 A CA 2.502 54.414 52.037 -0.209 0.000 0.631 159 A CB -0.520 18.438 19.000 -0.069 0.000 0.822 159 A HN 0.557 nan 8.150 nan 0.000 0.447 160 M N -0.158 119.333 119.600 -0.182 0.000 2.229 160 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 160 M C 2.157 178.390 176.300 -0.113 0.000 1.063 160 M CA 1.900 57.129 55.300 -0.118 0.000 1.114 160 M CB -0.425 32.105 32.600 -0.117 0.000 1.387 160 M HN 0.316 nan 8.290 nan 0.000 0.420 161 S N -0.741 114.839 115.700 -0.200 0.000 2.383 161 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 161 S C 1.626 176.204 174.600 -0.037 0.000 1.026 161 S CA 1.055 59.168 58.200 -0.146 0.000 0.981 161 S CB -0.514 62.560 63.200 -0.209 0.000 0.818 161 S HN 0.508 nan 8.310 nan 0.000 0.472 162 Y N 1.842 122.113 120.300 -0.048 0.000 2.181 162 Y HA -0.027 4.523 4.550 -0.000 0.000 0.288 162 Y C 2.708 178.585 175.900 -0.038 0.000 1.146 162 Y CA 0.301 58.370 58.100 -0.051 0.000 1.164 162 Y CB -1.465 36.958 38.460 -0.062 0.000 0.982 162 Y HN 0.299 nan 8.280 nan 0.000 0.515 163 G N -0.356 108.513 108.800 0.115 0.000 2.421 163 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 163 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 163 G C 1.899 176.820 174.900 0.035 0.000 1.171 163 G CA 1.399 46.533 45.100 0.056 0.000 0.775 163 G HN 0.293 nan 8.290 nan 0.000 0.543 164 V N 0.995 120.921 119.914 0.020 0.000 2.332 164 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 164 V C 2.896 179.005 176.094 0.025 0.000 1.055 164 V CA 1.532 63.840 62.300 0.013 0.000 1.038 164 V CB -0.378 31.444 31.823 -0.001 0.000 0.651 164 V HN 0.349 nan 8.190 nan 0.000 0.450 165 L N 0.281 121.529 121.223 0.042 0.000 2.217 165 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 165 L C 2.412 179.305 176.870 0.039 0.000 1.107 165 L CA 1.891 56.759 54.840 0.046 0.000 0.783 165 L CB -0.687 41.411 42.059 0.065 0.000 0.919 165 L HN 0.594 nan 8.230 nan 0.000 0.442 166 T N -5.450 109.128 114.554 0.040 0.000 2.985 166 T HA 0.307 4.657 4.350 -0.000 0.000 0.254 166 T C 1.454 176.168 174.700 0.023 0.000 1.021 166 T CA 0.495 62.612 62.100 0.028 0.000 0.957 166 T CB 1.019 69.901 68.868 0.023 0.000 1.047 166 T HN 0.365 nan 8.240 nan 0.000 0.511 167 G N 1.637 110.450 108.800 0.023 0.000 2.199 167 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.254 167 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.254 167 G C 0.419 175.328 174.900 0.016 0.000 0.982 167 G CA -0.062 45.048 45.100 0.017 0.000 0.632 167 G HN 1.220 nan 8.290 nan 0.000 0.529 168 A N 0.753 123.586 122.820 0.021 0.000 2.483 168 A HA 0.609 4.929 4.320 -0.000 0.000 0.238 168 A C 1.064 178.658 177.584 0.016 0.000 1.070 168 A CA 1.305 53.355 52.037 0.020 0.000 0.770 168 A CB 0.087 19.102 19.000 0.025 0.000 1.008 168 A HN 1.786 nan 8.150 nan 0.000 0.497 169 T N -0.563 113.998 114.554 0.012 0.000 2.909 169 T HA 0.516 4.866 4.350 -0.000 0.000 0.289 169 T C -0.243 174.458 174.700 0.002 0.000 1.005 169 T CA -0.666 61.437 62.100 0.004 0.000 1.084 169 T CB 0.991 69.860 68.868 0.002 0.000 0.975 169 T HN 0.563 nan 8.240 nan 0.000 0.509 170 V N 2.770 122.679 119.914 -0.007 0.000 2.334 170 V HA 0.502 4.622 4.120 -0.000 0.000 0.281 170 V C 0.064 176.144 176.094 -0.025 0.000 1.016 170 V CA -0.880 61.412 62.300 -0.014 0.000 0.832 170 V CB 0.986 32.795 31.823 -0.025 0.000 0.999 170 V HN 0.938 nan 8.190 nan 0.000 0.439 171 K N 5.448 125.833 120.400 -0.024 0.000 2.213 171 K HA 0.612 4.932 4.320 -0.000 0.000 0.270 171 K C -0.940 175.637 176.600 -0.039 0.000 1.002 171 K CA -0.245 56.024 56.287 -0.030 0.000 0.868 171 K CB 0.983 33.467 32.500 -0.026 0.000 1.093 171 K HN 0.624 nan 8.250 nan 0.000 0.454 172 I N 4.948 125.492 120.570 -0.044 0.000 2.321 172 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 172 I C -0.763 175.327 176.117 -0.044 0.000 0.998 172 I CA -1.190 60.080 61.300 -0.050 0.000 1.227 172 I CB 1.676 39.639 38.000 -0.061 0.000 1.368 172 I HN 0.235 nan 8.210 nan 0.000 0.466 173 V N 6.026 125.914 119.914 -0.044 0.000 2.487 173 V HA 0.287 4.407 4.120 -0.000 0.000 0.298 173 V C -0.233 175.838 176.094 -0.038 0.000 1.028 173 V CA -0.826 61.450 62.300 -0.039 0.000 0.860 173 V CB 1.836 33.635 31.823 -0.040 0.000 0.991 173 V HN 0.585 nan 8.190 nan 0.000 0.427 174 Q N 3.249 123.029 119.800 -0.033 0.000 2.267 174 Q HA 0.322 4.662 4.340 -0.000 0.000 0.255 174 Q C -0.254 175.730 176.000 -0.027 0.000 0.923 174 Q CA -0.140 55.645 55.803 -0.030 0.000 0.925 174 Q CB 1.112 29.834 28.738 -0.026 0.000 1.195 174 Q HN 0.685 nan 8.270 nan 0.000 0.417 175 N N 2.583 121.267 118.700 -0.026 0.000 2.904 175 N HA 0.143 4.883 4.740 -0.000 0.000 0.257 175 N C -1.116 174.384 175.510 -0.018 0.000 1.363 175 N CA -0.244 52.792 53.050 -0.022 0.000 0.856 175 N CB 0.425 38.898 38.487 -0.024 0.000 1.166 175 N HN 0.272 nan 8.380 nan 0.000 0.499 176 R N 1.109 121.600 120.500 -0.016 0.000 2.459 176 R HA 0.332 4.672 4.340 -0.000 0.000 0.281 176 R C -0.084 176.210 176.300 -0.010 0.000 1.050 176 R CA -0.810 55.282 56.100 -0.012 0.000 1.055 176 R CB 0.405 30.698 30.300 -0.012 0.000 1.045 176 R HN 0.372 nan 8.270 nan 0.000 0.495 177 N N 1.085 119.780 118.700 -0.008 0.000 2.219 177 N HA -0.047 4.693 4.740 -0.000 0.000 0.263 177 N C 1.141 176.647 175.510 -0.006 0.000 1.269 177 N CA 1.701 54.747 53.050 -0.006 0.000 0.831 177 N CB 0.378 38.863 38.487 -0.004 0.000 1.059 177 N HN 0.869 nan 8.380 nan 0.000 0.475 178 G N 1.238 110.034 108.800 -0.006 0.000 2.189 178 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.267 178 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.267 178 G C 0.302 175.198 174.900 -0.006 0.000 0.975 178 G CA 0.393 45.490 45.100 -0.005 0.000 0.644 178 G HN 0.528 nan 8.290 nan 0.000 0.537 179 L N 0.011 121.229 121.223 -0.008 0.000 3.255 179 L HA 0.388 4.728 4.340 -0.000 0.000 0.293 179 L C 1.878 178.741 176.870 -0.011 0.000 1.302 179 L CA -0.420 54.415 54.840 -0.009 0.000 0.977 179 L CB 0.560 42.613 42.059 -0.010 0.000 1.390 179 L HN 0.159 nan 8.230 nan 0.000 0.588 180 L N 1.020 122.236 121.223 -0.011 0.000 2.127 180 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 180 L C 2.262 179.124 176.870 -0.013 0.000 1.089 180 L CA 2.275 57.108 54.840 -0.013 0.000 0.757 180 L CB -0.274 41.779 42.059 -0.011 0.000 0.899 180 L HN 0.520 nan 8.230 nan 0.000 0.434 181 D N -1.451 118.943 120.400 -0.011 0.000 2.178 181 D HA -0.276 4.364 4.640 -0.000 0.000 0.201 181 D C 1.958 178.251 176.300 -0.012 0.000 0.980 181 D CA 1.314 55.308 54.000 -0.010 0.000 0.842 181 D CB -0.406 40.389 40.800 -0.008 0.000 0.948 181 D HN 0.410 nan 8.370 nan 0.000 0.472 182 Q N 0.390 120.183 119.800 -0.012 0.000 2.079 182 Q HA 0.123 4.463 4.340 -0.000 0.000 0.200 182 Q C 2.234 178.224 176.000 -0.016 0.000 0.974 182 Q CA 2.043 57.838 55.803 -0.013 0.000 0.840 182 Q CB -0.618 28.113 28.738 -0.013 0.000 0.898 182 Q HN 0.392 nan 8.270 nan 0.000 0.430 183 A N -0.726 122.083 122.820 -0.019 0.000 1.902 183 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 183 A C 2.249 179.818 177.584 -0.026 0.000 1.181 183 A CA 1.559 53.582 52.037 -0.023 0.000 0.623 183 A CB -0.856 18.129 19.000 -0.025 0.000 0.818 183 A HN 0.244 nan 8.150 nan 0.000 0.443 184 V N 0.102 120.002 119.914 -0.023 0.000 2.332 184 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 184 V C 2.631 178.712 176.094 -0.021 0.000 1.055 184 V CA 2.490 64.775 62.300 -0.024 0.000 1.038 184 V CB -0.716 31.096 31.823 -0.019 0.000 0.651 184 V HN 0.681 nan 8.190 nan 0.000 0.450 185 E N 0.424 120.614 120.200 -0.017 0.000 2.051 185 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 185 E C 2.230 178.821 176.600 -0.015 0.000 0.991 185 E CA 1.807 58.199 56.400 -0.013 0.000 0.799 185 E CB -0.272 29.422 29.700 -0.010 0.000 0.748 185 E HN 0.642 nan 8.360 nan 0.000 0.449 186 E N -0.803 119.385 120.200 -0.019 0.000 2.077 186 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 186 E C 1.826 178.411 176.600 -0.026 0.000 0.989 186 E CA 0.763 57.151 56.400 -0.020 0.000 0.800 186 E CB -0.023 29.664 29.700 -0.023 0.000 0.746 186 E HN 0.181 nan 8.360 nan 0.000 0.452 187 L N 0.716 121.919 121.223 -0.035 0.000 2.046 187 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 187 L C 2.405 179.246 176.870 -0.048 0.000 1.077 187 L CA 1.709 56.519 54.840 -0.050 0.000 0.747 187 L CB -1.432 40.590 42.059 -0.062 0.000 0.896 187 L HN 0.192 nan 8.230 nan 0.000 0.432 188 T N -0.428 114.107 114.554 -0.032 0.000 2.720 188 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 188 T C 1.743 176.443 174.700 -0.000 0.000 1.037 188 T CA 1.730 63.821 62.100 -0.016 0.000 1.144 188 T CB -0.271 68.593 68.868 -0.007 0.000 0.864 188 T HN 0.453 nan 8.240 nan 0.000 0.444 189 N N 0.635 119.333 118.700 -0.003 0.000 2.142 189 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 189 N C 2.123 177.637 175.510 0.008 0.000 1.023 189 N CA 1.262 54.315 53.050 0.004 0.000 0.852 189 N CB -0.154 38.333 38.487 -0.001 0.000 0.998 189 N HN 0.338 nan 8.380 nan 0.000 0.424 190 V N -0.635 119.278 119.914 -0.003 0.000 2.591 190 V HA -0.011 4.109 4.120 -0.000 0.000 0.249 190 V C 1.741 177.845 176.094 0.017 0.000 1.053 190 V CA 1.237 63.538 62.300 0.001 0.000 1.068 190 V CB -0.648 31.166 31.823 -0.015 0.000 0.689 190 V HN 0.210 nan 8.190 nan 0.000 0.462 191 L N 0.051 121.275 121.223 0.002 0.000 2.376 191 L HA 0.099 4.439 4.340 -0.000 0.000 0.219 191 L C 2.068 179.051 176.870 0.188 0.000 1.133 191 L CA 0.687 55.544 54.840 0.028 0.000 0.816 191 L CB -0.339 41.630 42.059 -0.149 0.000 0.933 191 L HN 0.361 nan 8.230 nan 0.000 0.449 192 R N 0.000 120.569 120.500 0.115 0.000 2.786 192 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 192 R CA 0.000 56.166 56.100 0.109 0.000 0.921 192 R CB 0.000 30.336 30.300 0.059 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535