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 1s1i_1_I DATA FIRST_RESID 4 DATA SEQUENCE RPARCYRYQK NKPYPKSRYN RAVPDSKIRI YDLGKKKATV DEFPLCVHLV DATA SEQUENCE SNELEQLSSE ALEAARICAN KYMTTVSGRD AFHLRVRVHP FHVLRINKML DATA SEQUENCE SCAGADRLQQ GMRGAWGKPH GLAARVDIGQ IIFSVRTKDS NKDVVVEGLR DATA SEQUENCE RARYKFPGQQ KIILS 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.277 176.300 -0.039 0.000 0.893 4 R CA 0.000 56.033 56.100 -0.112 0.000 0.921 4 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 5 P HA 0.443 nan 4.420 nan 0.000 0.278 5 P C -1.275 175.996 177.300 -0.048 0.000 1.258 5 P CA -0.762 62.324 63.100 -0.022 0.000 0.811 5 P CB 1.148 32.863 31.700 0.025 0.000 1.063 6 A N 1.518 124.291 122.820 -0.079 0.000 2.310 6 A HA 0.372 4.692 4.320 0.000 0.000 0.300 6 A C 0.850 178.558 177.584 0.206 0.000 1.269 6 A CA -0.352 51.657 52.037 -0.047 0.000 0.909 6 A CB -0.045 18.898 19.000 -0.096 0.000 1.144 6 A HN 0.609 nan 8.150 nan 0.000 0.540 7 R N 1.379 122.162 120.500 0.472 0.000 4.650 7 R HA 0.112 4.452 4.340 0.000 0.000 0.128 7 R C 0.105 176.556 176.300 0.252 0.000 1.329 7 R CA 0.199 56.474 56.100 0.290 0.000 0.975 7 R CB 0.068 30.487 30.300 0.197 0.000 1.371 7 R HN 0.601 nan 8.270 nan 0.000 0.424 8 C N 2.507 121.848 119.300 0.068 0.000 3.506 8 C HA 0.210 4.670 4.460 0.000 0.000 0.578 8 C C 0.363 175.003 174.990 -0.583 0.000 1.153 8 C CA 0.080 58.979 59.018 -0.198 0.000 1.248 8 C CB -2.296 25.270 27.740 -0.290 0.000 1.532 8 C HN 0.483 nan 8.230 nan 0.000 0.646 9 Y N -0.400 119.936 120.300 0.061 0.000 3.087 9 Y HA 0.170 4.720 4.550 -0.000 0.000 0.227 9 Y C 1.429 177.323 175.900 -0.012 0.000 1.015 9 Y CA -0.363 57.759 58.100 0.037 0.000 1.399 9 Y CB -0.113 38.362 38.460 0.025 0.000 1.483 9 Y HN 0.155 nan 8.280 nan 0.000 0.420 10 R N 0.553 121.129 120.500 0.127 0.000 2.937 10 R HA 0.404 4.744 4.340 0.000 0.000 0.264 10 R C -1.986 174.149 176.300 -0.275 0.000 1.334 10 R CA -0.068 55.983 56.100 -0.081 0.000 1.516 10 R CB -0.454 29.766 30.300 -0.133 0.000 1.187 10 R HN 0.197 nan 8.270 nan 0.000 0.609 11 Y N 0.683 120.978 120.300 -0.008 0.000 2.401 11 Y HA 0.177 4.727 4.550 -0.000 0.000 0.330 11 Y C -0.381 175.498 175.900 -0.036 0.000 1.071 11 Y CA -0.718 57.372 58.100 -0.016 0.000 1.049 11 Y CB 2.620 41.076 38.460 -0.005 0.000 1.239 11 Y HN 0.345 nan 8.280 nan 0.000 0.437 12 Q N 4.466 124.345 119.800 0.131 0.000 2.344 12 Q HA 0.249 4.589 4.340 0.000 0.000 0.253 12 Q C -0.362 175.688 176.000 0.084 0.000 1.050 12 Q CA 0.097 55.932 55.803 0.053 0.000 0.912 12 Q CB 0.660 29.406 28.738 0.013 0.000 1.258 12 Q HN 0.564 nan 8.270 nan 0.000 0.443 13 K N 2.384 122.824 120.400 0.067 0.000 3.123 13 K HA 0.290 4.611 4.320 0.000 0.000 0.209 13 K C -0.677 175.952 176.600 0.048 0.000 1.132 13 K CA -0.116 56.203 56.287 0.052 0.000 0.992 13 K CB 0.602 33.126 32.500 0.039 0.000 0.773 13 K HN 0.455 nan 8.250 nan 0.000 0.458 14 N N 0.073 118.804 118.700 0.052 0.000 3.316 14 N HA 0.352 5.092 4.740 0.000 0.000 0.300 14 N C -0.779 174.766 175.510 0.058 0.000 1.567 14 N CA -0.509 52.577 53.050 0.059 0.000 0.821 14 N CB 2.109 40.637 38.487 0.068 0.000 1.748 14 N HN -0.053 nan 8.380 nan 0.000 0.603 15 K N -0.050 120.389 120.400 0.066 0.000 2.221 15 K HA 0.516 4.837 4.320 0.000 0.000 0.294 15 K C -1.976 174.673 176.600 0.082 0.000 0.960 15 K CA -0.533 55.796 56.287 0.069 0.000 1.024 15 K CB -0.179 32.358 32.500 0.062 0.000 3.406 15 K HN 0.364 nan 8.250 nan 0.000 1.152 16 P HA 0.039 nan 4.420 nan 0.000 0.296 16 P C -1.106 176.279 177.300 0.141 0.000 1.295 16 P CA 0.245 63.427 63.100 0.137 0.000 0.754 16 P CB -0.127 31.660 31.700 0.145 0.000 1.311 17 Y N -4.653 115.655 120.300 0.014 0.000 2.562 17 Y HA -0.144 4.406 4.550 -0.000 0.000 0.040 17 Y C -2.656 173.212 175.900 -0.054 0.000 1.750 17 Y CA -1.419 56.675 58.100 -0.009 0.000 1.377 17 Y CB -2.983 35.434 38.460 -0.072 0.000 2.024 17 Y HN 0.401 nan 8.280 nan 0.000 0.263 18 P HA 0.199 nan 4.420 nan 0.000 0.263 18 P C -1.011 176.466 177.300 0.296 0.000 1.175 18 P CA 0.394 63.575 63.100 0.135 0.000 0.761 18 P CB 0.805 32.619 31.700 0.190 0.000 0.794 19 K N 1.302 121.889 120.400 0.312 0.000 2.610 19 K HA 0.118 4.438 4.320 0.000 0.000 0.274 19 K C 0.895 177.596 176.600 0.169 0.000 1.049 19 K CA -0.296 56.109 56.287 0.196 0.000 0.945 19 K CB 1.011 33.595 32.500 0.140 0.000 1.313 19 K HN 0.380 nan 8.250 nan 0.000 0.463 20 S N 1.976 117.737 115.700 0.102 0.000 2.423 20 S HA -0.107 4.363 4.470 0.000 0.000 0.231 20 S C 1.599 176.220 174.600 0.035 0.000 1.014 20 S CA 0.450 58.689 58.200 0.065 0.000 0.965 20 S CB 0.003 63.225 63.200 0.037 0.000 0.785 20 S HN 0.497 nan 8.310 nan 0.000 0.495 21 R N 0.027 120.551 120.500 0.041 0.000 2.080 21 R HA -0.099 4.241 4.340 0.000 0.000 0.236 21 R C 2.205 178.491 176.300 -0.024 0.000 1.137 21 R CA 1.845 57.952 56.100 0.012 0.000 0.943 21 R CB -0.943 29.374 30.300 0.029 0.000 0.846 21 R HN 0.626 nan 8.270 nan 0.000 0.431 22 Y N 1.116 121.364 120.300 -0.086 0.000 2.200 22 Y HA -0.037 4.513 4.550 0.000 0.000 0.290 22 Y C 0.986 176.818 175.900 -0.115 0.000 1.137 22 Y CA 1.172 59.179 58.100 -0.154 0.000 1.163 22 Y CB 0.038 38.312 38.460 -0.311 0.000 0.988 22 Y HN -0.006 nan 8.280 nan 0.000 0.518 23 N N 0.547 119.199 118.700 -0.079 0.000 2.370 23 N HA 0.283 5.023 4.740 0.000 0.000 0.303 23 N C -1.199 174.277 175.510 -0.057 0.000 1.103 23 N CA -0.451 52.551 53.050 -0.080 0.000 0.848 23 N CB 1.614 40.214 38.487 0.188 0.000 1.235 23 N HN 0.242 nan 8.380 nan 0.000 0.496 24 R N 1.307 121.767 120.500 -0.066 0.000 2.987 24 R HA 0.535 4.875 4.340 0.000 0.000 0.248 24 R C -0.545 175.748 176.300 -0.011 0.000 1.264 24 R CA 0.260 56.338 56.100 -0.038 0.000 1.026 24 R CB 1.046 31.314 30.300 -0.053 0.000 1.286 24 R HN 0.638 nan 8.270 nan 0.000 0.483 25 A N 0.170 122.986 122.820 -0.007 0.000 2.860 25 A HA -0.134 4.186 4.320 0.000 0.000 0.267 25 A C -0.258 177.330 177.584 0.006 0.000 1.421 25 A CA 0.899 52.938 52.037 0.002 0.000 0.831 25 A CB -2.297 16.710 19.000 0.012 0.000 1.041 25 A HN 0.238 nan 8.150 nan 0.000 0.623 26 V N 1.682 121.598 119.914 0.003 0.000 2.715 26 V HA 0.392 4.512 4.120 0.000 0.000 0.299 26 V C -0.932 175.150 176.094 -0.021 0.000 1.054 26 V CA -0.522 61.776 62.300 -0.003 0.000 1.077 26 V CB 0.615 32.440 31.823 0.004 0.000 0.972 26 V HN 0.572 nan 8.190 nan 0.000 0.484 27 P HA 0.188 nan 4.420 nan 0.000 0.274 27 P C -0.555 176.718 177.300 -0.044 0.000 1.231 27 P CA -0.394 62.667 63.100 -0.066 0.000 0.790 27 P CB 0.699 32.319 31.700 -0.134 0.000 0.951 28 D N 0.358 120.736 120.400 -0.036 0.000 2.344 28 D HA 0.100 4.740 4.640 0.000 0.000 0.244 28 D C -0.226 176.059 176.300 -0.024 0.000 1.134 28 D CA 0.016 54.005 54.000 -0.018 0.000 0.930 28 D CB 0.916 41.710 40.800 -0.010 0.000 1.175 28 D HN 0.191 nan 8.370 nan 0.000 0.437 29 S N 0.711 116.408 115.700 -0.005 0.000 2.580 29 S HA 0.086 4.556 4.470 0.000 0.000 0.274 29 S C 0.646 175.238 174.600 -0.014 0.000 1.329 29 S CA -0.476 57.719 58.200 -0.008 0.000 1.036 29 S CB 0.816 64.027 63.200 0.018 0.000 0.919 29 S HN 0.436 nan 8.310 nan 0.000 0.515 30 K N 0.832 121.213 120.400 -0.031 0.000 2.832 30 K HA 0.391 4.712 4.320 0.000 0.000 0.211 30 K C -0.552 176.026 176.600 -0.037 0.000 1.112 30 K CA -0.327 55.939 56.287 -0.034 0.000 1.108 30 K CB -0.086 32.385 32.500 -0.048 0.000 0.899 30 K HN 0.380 nan 8.250 nan 0.000 0.464 31 I N 1.590 122.147 120.570 -0.021 0.000 2.359 31 I HA 0.249 4.419 4.170 0.000 0.000 0.284 31 I C -0.060 176.061 176.117 0.007 0.000 1.018 31 I CA -1.024 60.260 61.300 -0.027 0.000 1.173 31 I CB 0.924 38.906 38.000 -0.030 0.000 1.326 31 I HN 0.263 nan 8.210 nan 0.000 0.462 32 R N 6.519 127.011 120.500 -0.012 0.000 2.893 32 R HA 0.270 4.610 4.340 0.000 0.000 0.279 32 R C 0.422 176.740 176.300 0.030 0.000 1.076 32 R CA -0.555 55.546 56.100 0.001 0.000 1.203 32 R CB 0.442 30.727 30.300 -0.024 0.000 1.137 32 R HN 0.716 nan 8.270 nan 0.000 0.541 33 I N 1.744 122.321 120.570 0.012 0.000 3.017 33 I HA -0.184 3.986 4.170 0.000 0.000 0.310 33 I C -0.400 175.715 176.117 -0.004 0.000 1.220 33 I CA 0.392 61.678 61.300 -0.024 0.000 1.450 33 I CB -0.707 37.214 38.000 -0.132 0.000 1.317 33 I HN 0.629 nan 8.210 nan 0.000 0.570 34 Y N 2.573 122.849 120.300 -0.039 0.000 2.849 34 Y HA 0.734 5.284 4.550 0.000 0.000 0.356 34 Y C -0.884 174.998 175.900 -0.029 0.000 1.236 34 Y CA -1.431 56.629 58.100 -0.067 0.000 1.508 34 Y CB -0.463 37.928 38.460 -0.114 0.000 1.619 34 Y HN 0.517 nan 8.280 nan 0.000 0.513 35 D N 2.694 123.000 120.400 -0.157 0.000 2.301 35 D HA 0.212 4.852 4.640 0.000 0.000 0.203 35 D C -1.758 174.480 176.300 -0.104 0.000 1.300 35 D CA -0.287 53.628 54.000 -0.142 0.000 0.899 35 D CB 2.112 42.781 40.800 -0.218 0.000 1.597 35 D HN 0.456 nan 8.370 nan 0.000 0.538 36 L N 1.002 122.181 121.223 -0.073 0.000 2.283 36 L HA 0.859 5.199 4.340 0.000 0.000 0.259 36 L C 0.638 177.391 176.870 -0.194 0.000 1.027 36 L CA 0.712 55.501 54.840 -0.084 0.000 0.828 36 L CB 1.817 43.885 42.059 0.015 0.000 1.380 36 L HN 0.631 nan 8.230 nan 0.000 0.425 37 G N 1.477 110.074 108.800 -0.339 0.000 2.698 37 G HA2 -0.189 3.771 3.960 0.000 0.000 0.233 37 G HA3 -0.189 3.771 3.960 0.000 0.000 0.233 37 G C -0.819 173.885 174.900 -0.327 0.000 1.352 37 G CA -0.082 44.636 45.100 -0.637 0.000 0.879 37 G HN 0.812 nan 8.290 nan 0.000 0.567 38 K N 0.543 120.767 120.400 -0.294 0.000 2.339 38 K HA 0.280 4.600 4.320 0.000 0.000 0.286 38 K C 0.892 177.431 176.600 -0.101 0.000 1.050 38 K CA -0.289 55.906 56.287 -0.154 0.000 0.956 38 K CB 1.314 33.746 32.500 -0.113 0.000 0.990 38 K HN 0.557 nan 8.250 nan 0.000 0.475 39 K N 3.349 123.706 120.400 -0.071 0.000 3.554 39 K HA 0.026 4.346 4.320 0.000 0.000 0.183 39 K C 0.874 177.454 176.600 -0.033 0.000 1.147 39 K CA 0.695 56.960 56.287 -0.037 0.000 1.595 39 K CB -0.147 32.328 32.500 -0.041 0.000 2.206 39 K HN 0.747 nan 8.250 nan 0.000 0.543 40 K N -0.511 119.874 120.400 -0.025 0.000 6.280 40 K HA -0.303 4.017 4.320 0.000 0.000 0.381 40 K C 0.576 177.168 176.600 -0.014 0.000 0.627 40 K CA 2.090 58.366 56.287 -0.018 0.000 1.297 40 K CB -2.820 29.668 32.500 -0.021 0.000 0.809 40 K HN 0.524 nan 8.250 nan 0.000 0.885 41 A N 2.849 125.660 122.820 -0.015 0.000 2.561 41 A HA 0.268 4.588 4.320 0.000 0.000 0.234 41 A C 0.095 177.676 177.584 -0.004 0.000 1.055 41 A CA 0.851 52.883 52.037 -0.007 0.000 0.756 41 A CB -0.163 18.835 19.000 -0.004 0.000 0.986 41 A HN 0.435 nan 8.150 nan 0.000 0.505 42 T N 3.047 117.605 114.554 0.007 0.000 2.750 42 T HA 0.132 4.482 4.350 0.000 0.000 0.286 42 T C 1.371 176.100 174.700 0.049 0.000 0.911 42 T CA 0.269 62.380 62.100 0.019 0.000 1.130 42 T CB 0.777 69.655 68.868 0.017 0.000 0.873 42 T HN 0.700 nan 8.240 nan 0.000 0.536 43 V N 3.080 123.032 119.914 0.064 0.000 2.759 43 V HA -0.104 4.016 4.120 0.000 0.000 0.256 43 V C 2.197 178.522 176.094 0.385 0.000 1.080 43 V CA 1.703 64.100 62.300 0.162 0.000 1.101 43 V CB -0.231 31.657 31.823 0.109 0.000 0.698 43 V HN 0.846 nan 8.190 nan 0.000 0.477 44 D N 1.263 121.836 120.400 0.288 0.000 2.158 44 D HA -0.177 4.463 4.640 0.000 0.000 0.197 44 D C 0.983 177.098 176.300 -0.310 0.000 0.995 44 D CA 1.239 55.386 54.000 0.246 0.000 0.846 44 D CB -0.246 40.598 40.800 0.074 0.000 0.941 44 D HN 0.854 nan 8.370 nan 0.000 0.456 45 E N 0.246 120.371 120.200 -0.125 0.000 2.081 45 E HA 0.317 4.667 4.350 0.000 0.000 0.270 45 E C -0.536 175.995 176.600 -0.116 0.000 1.180 45 E CA -0.255 56.010 56.400 -0.226 0.000 0.926 45 E CB -0.564 29.082 29.700 -0.088 0.000 1.035 45 E HN 0.210 nan 8.360 nan 0.000 0.418 46 F N 0.335 120.296 119.950 0.019 0.000 2.678 46 F HA 0.686 5.213 4.527 0.000 0.000 0.308 46 F C -3.031 172.778 175.800 0.016 0.000 1.118 46 F CA -2.909 55.106 58.000 0.025 0.000 0.959 46 F CB 0.461 39.484 39.000 0.038 0.000 1.305 46 F HN 0.141 nan 8.300 nan 0.000 0.443 47 P HA 0.580 nan 4.420 nan 0.000 0.284 47 P C -0.663 176.827 177.300 0.316 0.000 1.287 47 P CA -0.539 62.699 63.100 0.229 0.000 0.824 47 P CB 2.070 33.839 31.700 0.115 0.000 1.180 48 L N -1.772 119.563 121.223 0.187 0.000 0.586 48 L HA -0.207 4.133 4.340 0.000 0.000 0.356 48 L C -0.849 176.051 176.870 0.049 0.000 1.005 48 L CA -0.056 54.833 54.840 0.082 0.000 1.223 48 L CB -1.270 40.807 42.059 0.030 0.000 0.023 48 L HN 0.627 nan 8.230 nan 0.000 0.092 49 C N 2.439 121.677 119.300 -0.103 0.000 4.331 49 C HA 0.804 5.264 4.460 0.000 0.000 0.199 49 C C 0.459 175.213 174.990 -0.392 0.000 3.717 49 C CA 0.255 59.163 59.018 -0.183 0.000 1.767 49 C CB 1.035 28.762 27.740 -0.021 0.000 4.439 49 C HN 0.770 nan 8.230 nan 0.000 0.476 50 V N 0.405 120.110 119.914 -0.349 0.000 3.240 50 V HA 0.674 4.794 4.120 0.000 0.000 0.306 50 V C -0.609 175.138 176.094 -0.579 0.000 1.227 50 V CA -0.161 61.883 62.300 -0.425 0.000 1.047 50 V CB 1.883 33.599 31.823 -0.177 0.000 1.203 50 V HN 0.832 nan 8.190 nan 0.000 0.471 51 H N 0.513 119.527 119.070 -0.094 0.000 4.405 51 H HA 0.391 4.947 4.556 0.000 0.000 0.433 51 H C -0.668 174.567 175.328 -0.154 0.000 1.169 51 H CA 0.242 56.219 56.048 -0.118 0.000 0.658 51 H CB 0.013 29.691 29.762 -0.140 0.000 1.027 51 H HN 0.617 nan 8.280 nan 0.000 0.772 52 L N 1.027 122.237 121.223 -0.022 0.000 3.887 52 L HA -0.107 4.233 4.340 0.000 0.000 0.546 52 L C -0.228 176.509 176.870 -0.221 0.000 1.196 52 L CA 0.223 54.910 54.840 -0.255 0.000 0.777 52 L CB -3.398 38.416 42.059 -0.407 0.000 1.346 52 L HN 0.237 nan 8.230 nan 0.000 0.810 53 V N -1.616 118.185 119.914 -0.188 0.000 2.459 53 V HA 0.670 4.791 4.120 0.000 0.000 0.295 53 V C 1.288 177.257 176.094 -0.209 0.000 1.029 53 V CA 0.044 62.247 62.300 -0.161 0.000 0.874 53 V CB 1.519 33.282 31.823 -0.100 0.000 0.985 53 V HN 0.486 nan 8.190 nan 0.000 0.438 54 S N 3.547 119.121 115.700 -0.210 0.000 2.348 54 S HA -0.127 4.343 4.470 0.000 0.000 0.221 54 S C 1.196 175.700 174.600 -0.160 0.000 1.033 54 S CA 1.839 59.897 58.200 -0.238 0.000 1.010 54 S CB -0.759 62.334 63.200 -0.178 0.000 0.891 54 S HN 1.191 nan 8.310 nan 0.000 0.442 55 N N 1.117 119.757 118.700 -0.101 0.000 2.754 55 N HA -0.125 4.615 4.740 0.000 0.000 0.248 55 N C -0.317 175.163 175.510 -0.050 0.000 1.093 55 N CA 1.395 54.405 53.050 -0.066 0.000 0.699 55 N CB -1.304 37.145 38.487 -0.064 0.000 1.016 55 N HN 0.666 nan 8.380 nan 0.000 0.552 56 E N -1.794 118.377 120.200 -0.048 0.000 2.221 56 E HA 0.531 4.882 4.350 0.000 0.000 0.242 56 E C -0.175 176.412 176.600 -0.021 0.000 1.218 56 E CA -0.762 55.622 56.400 -0.026 0.000 0.912 56 E CB -0.030 29.647 29.700 -0.038 0.000 1.771 56 E HN -0.091 nan 8.360 nan 0.000 0.490 57 L N 0.159 121.371 121.223 -0.020 0.000 2.541 57 L HA 0.502 4.842 4.340 0.000 0.000 0.189 57 L C 0.899 177.723 176.870 -0.076 0.000 1.374 57 L CA 0.577 55.406 54.840 -0.019 0.000 2.938 57 L CB -1.314 40.770 42.059 0.042 0.000 2.789 57 L HN 0.792 nan 8.230 nan 0.000 1.068 58 E N -0.755 119.349 120.200 -0.160 0.000 2.233 58 E HA 0.108 4.459 4.350 0.000 0.000 0.223 58 E C -0.829 175.655 176.600 -0.193 0.000 1.048 58 E CA -0.735 55.580 56.400 -0.141 0.000 0.883 58 E CB 1.332 30.969 29.700 -0.105 0.000 1.925 58 E HN 0.277 nan 8.360 nan 0.000 0.460 59 Q N 0.926 120.627 119.800 -0.166 0.000 2.454 59 Q HA -0.146 4.194 4.340 0.000 0.000 0.341 59 Q C -0.580 175.347 176.000 -0.121 0.000 1.437 59 Q CA 0.287 55.968 55.803 -0.202 0.000 0.935 59 Q CB -1.619 26.936 28.738 -0.304 0.000 1.164 59 Q HN 0.463 nan 8.270 nan 0.000 0.373 60 L N -1.005 120.193 121.223 -0.041 0.000 2.416 60 L HA 0.574 4.915 4.340 0.000 0.000 0.272 60 L C 0.392 177.221 176.870 -0.068 0.000 1.161 60 L CA -0.229 54.593 54.840 -0.030 0.000 0.845 60 L CB 1.439 43.513 42.059 0.025 0.000 1.119 60 L HN 0.204 nan 8.230 nan 0.000 0.464 61 S N 1.618 117.267 115.700 -0.084 0.000 2.645 61 S HA 0.091 4.561 4.470 0.000 0.000 0.266 61 S C 1.223 175.765 174.600 -0.097 0.000 1.258 61 S CA 0.077 58.232 58.200 -0.075 0.000 0.990 61 S CB 1.567 64.715 63.200 -0.085 0.000 0.967 61 S HN 0.876 nan 8.310 nan 0.000 0.556 62 S N 0.768 116.422 115.700 -0.077 0.000 2.447 62 S HA -0.121 4.349 4.470 0.000 0.000 0.233 62 S C 1.708 176.244 174.600 -0.106 0.000 1.006 62 S CA 1.690 59.842 58.200 -0.081 0.000 0.957 62 S CB -0.666 62.501 63.200 -0.056 0.000 0.773 62 S HN 0.806 nan 8.310 nan 0.000 0.507 63 E N 0.538 120.669 120.200 -0.114 0.000 2.150 63 E HA -0.007 4.343 4.350 0.000 0.000 0.193 63 E C 2.050 178.556 176.600 -0.157 0.000 0.985 63 E CA 1.014 57.339 56.400 -0.124 0.000 0.814 63 E CB -0.445 29.180 29.700 -0.126 0.000 0.752 63 E HN 0.538 nan 8.360 nan 0.000 0.466 64 A N 1.287 123.994 122.820 -0.188 0.000 1.930 64 A HA 0.078 4.398 4.320 0.000 0.000 0.215 64 A C 1.279 178.645 177.584 -0.364 0.000 1.176 64 A CA 0.506 52.376 52.037 -0.278 0.000 0.632 64 A CB -0.079 18.744 19.000 -0.295 0.000 0.819 64 A HN 0.302 nan 8.150 nan 0.000 0.445 65 L N 0.174 121.234 121.223 -0.272 0.000 2.295 65 L HA 0.530 4.870 4.340 0.000 0.000 0.281 65 L C 0.211 176.974 176.870 -0.178 0.000 1.018 65 L CA 0.678 55.365 54.840 -0.255 0.000 0.841 65 L CB 1.171 43.133 42.059 -0.161 0.000 1.218 65 L HN 0.436 nan 8.230 nan 0.000 0.424 66 E N 3.988 124.085 120.200 -0.172 0.000 1.531 66 E HA -0.011 4.339 4.350 0.000 0.000 0.214 66 E C -0.960 175.573 176.600 -0.111 0.000 0.594 66 E CA 0.578 56.902 56.400 -0.126 0.000 0.889 66 E CB -1.264 28.378 29.700 -0.098 0.000 4.665 66 E HN 0.703 nan 8.360 nan 0.000 0.533 67 A N 1.118 123.862 122.820 -0.127 0.000 3.158 67 A HA 0.821 5.141 4.320 0.000 0.000 0.302 67 A C 0.135 177.644 177.584 -0.124 0.000 1.162 67 A CA 0.336 52.313 52.037 -0.101 0.000 0.824 67 A CB 0.415 19.356 19.000 -0.097 0.000 1.322 67 A HN 1.528 nan 8.150 nan 0.000 0.510 68 A N 1.957 124.721 122.820 -0.093 0.000 1.756 68 A HA 0.539 4.859 4.320 0.000 0.000 0.234 68 A C -0.211 177.358 177.584 -0.026 0.000 2.828 68 A CA 0.475 52.483 52.037 -0.048 0.000 2.176 68 A CB -1.057 17.814 19.000 -0.216 0.000 0.257 68 A HN 2.914 nan 8.150 nan 0.000 0.984 69 R N -0.532 119.952 120.500 -0.027 0.000 4.835 69 R HA 0.187 4.527 4.340 0.000 0.000 0.203 69 R C -0.255 175.974 176.300 -0.117 0.000 0.858 69 R CA -0.072 55.871 56.100 -0.261 0.000 0.916 69 R CB -1.423 28.549 30.300 -0.547 0.000 1.397 69 R HN 1.926 nan 8.270 nan 0.000 0.517 70 I N 0.943 121.458 120.570 -0.091 0.000 2.731 70 I HA -0.210 3.960 4.170 0.000 0.000 0.128 70 I C 0.679 176.788 176.117 -0.014 0.000 0.883 70 I CA 1.466 62.745 61.300 -0.034 0.000 2.781 70 I CB -0.716 37.260 38.000 -0.039 0.000 0.553 70 I HN 1.145 nan 8.210 nan 0.000 0.352 71 C N 3.379 122.701 119.300 0.037 0.000 5.865 71 C HA 0.189 4.649 4.460 0.000 0.000 0.269 71 C C 2.268 177.361 174.990 0.172 0.000 0.568 71 C CA 0.681 59.756 59.018 0.095 0.000 2.352 71 C CB -1.149 26.628 27.740 0.062 0.000 1.709 71 C HN 1.048 nan 8.230 nan 0.000 0.316 72 A N 1.383 124.281 122.820 0.129 0.000 1.877 72 A HA -0.086 4.235 4.320 0.000 0.000 0.216 72 A C 1.551 179.211 177.584 0.127 0.000 1.186 72 A CA 2.420 54.549 52.037 0.154 0.000 0.620 72 A CB -1.056 18.064 19.000 0.200 0.000 0.822 72 A HN 0.866 nan 8.150 nan 0.000 0.443 73 N N -0.384 118.370 118.700 0.090 0.000 2.216 73 N HA -0.107 4.634 4.740 0.000 0.000 0.183 73 N C 1.604 177.153 175.510 0.066 0.000 1.017 73 N CA 1.010 54.122 53.050 0.103 0.000 0.861 73 N CB -0.058 38.479 38.487 0.083 0.000 0.986 73 N HN 0.216 nan 8.380 nan 0.000 0.428 74 K N 0.738 121.147 120.400 0.016 0.000 2.063 74 K HA -0.114 4.206 4.320 0.000 0.000 0.208 74 K C 0.237 176.689 176.600 -0.246 0.000 1.048 74 K CA 1.251 57.461 56.287 -0.128 0.000 0.928 74 K CB -0.469 31.915 32.500 -0.195 0.000 0.713 74 K HN 0.376 nan 8.250 nan 0.000 0.442 75 Y N 0.109 120.413 120.300 0.007 0.000 2.832 75 Y HA 0.161 4.711 4.550 0.000 0.000 0.372 75 Y C 1.195 177.073 175.900 -0.038 0.000 1.238 75 Y CA -0.137 57.958 58.100 -0.008 0.000 1.713 75 Y CB 0.289 38.742 38.460 -0.012 0.000 1.809 75 Y HN -0.091 nan 8.280 nan 0.000 0.472 76 M N -2.172 117.451 119.600 0.038 0.000 2.112 76 M HA 0.059 4.539 4.480 0.000 0.000 0.397 76 M C 1.325 177.676 176.300 0.084 0.000 0.854 76 M CA 0.376 55.646 55.300 -0.049 0.000 1.097 76 M CB -0.050 32.475 32.600 -0.125 0.000 2.136 76 M HN 0.145 nan 8.290 nan 0.000 0.720 77 T N 1.298 115.888 114.554 0.060 0.000 2.962 77 T HA -0.082 4.268 4.350 0.000 0.000 0.270 77 T C 1.920 176.649 174.700 0.049 0.000 1.088 77 T CA 2.160 64.292 62.100 0.054 0.000 1.127 77 T CB -0.266 68.582 68.868 -0.033 0.000 0.883 77 T HN 0.588 nan 8.240 nan 0.000 0.493 78 T N 0.387 114.962 114.554 0.035 0.000 2.737 78 T HA -0.083 4.267 4.350 0.000 0.000 0.269 78 T C 1.444 176.179 174.700 0.057 0.000 1.040 78 T CA 0.709 62.833 62.100 0.039 0.000 1.142 78 T CB -0.853 68.044 68.868 0.049 0.000 0.861 78 T HN 0.258 nan 8.240 nan 0.000 0.456 79 V N 2.655 122.622 119.914 0.088 0.000 1.973 79 V HA 0.383 4.503 4.120 0.000 0.000 0.255 79 V C 0.665 176.832 176.094 0.122 0.000 1.605 79 V CA 0.272 62.641 62.300 0.116 0.000 1.542 79 V CB -1.714 30.212 31.823 0.172 0.000 1.504 79 V HN 0.841 nan 8.190 nan 0.000 0.505 80 S N 4.385 120.130 115.700 0.074 0.000 3.336 80 S HA -0.171 4.299 4.470 0.000 0.000 0.362 80 S C 1.412 176.042 174.600 0.049 0.000 0.941 80 S CA 1.334 59.565 58.200 0.052 0.000 1.297 80 S CB -1.415 61.810 63.200 0.042 0.000 0.915 80 S HN 2.539 nan 8.310 nan 0.000 0.527 81 G N 3.037 111.867 108.800 0.050 0.000 2.698 81 G HA2 -0.417 3.543 3.960 0.000 0.000 0.337 81 G HA3 -0.417 3.543 3.960 0.000 0.000 0.337 81 G C 0.115 175.024 174.900 0.015 0.000 1.196 81 G CA 0.971 46.087 45.100 0.028 0.000 0.965 81 G HN 1.389 nan 8.290 nan 0.000 0.550 82 R N 2.705 123.199 120.500 -0.009 0.000 4.518 82 R HA 0.439 4.779 4.340 0.000 0.000 0.243 82 R C -0.615 175.673 176.300 -0.020 0.000 1.720 82 R CA 0.763 56.840 56.100 -0.038 0.000 1.526 82 R CB -0.549 29.728 30.300 -0.038 0.000 1.425 82 R HN 0.652 nan 8.270 nan 0.000 0.787 83 D N 0.423 120.829 120.400 0.009 0.000 2.527 83 D HA 0.470 5.110 4.640 0.000 0.000 0.242 83 D C -0.951 175.393 176.300 0.075 0.000 1.285 83 D CA -0.122 53.895 54.000 0.028 0.000 0.886 83 D CB 0.275 41.095 40.800 0.033 0.000 1.402 83 D HN 0.296 nan 8.370 nan 0.000 0.528 84 A N 1.132 123.981 122.820 0.049 0.000 2.494 84 A HA 0.472 4.792 4.320 0.000 0.000 0.619 84 A C -0.154 177.465 177.584 0.059 0.000 0.414 84 A CA -0.772 51.341 52.037 0.127 0.000 0.269 84 A CB -1.321 17.826 19.000 0.245 0.000 3.478 84 A HN 1.735 nan 8.150 nan 0.000 0.528 85 F N -1.160 118.813 119.950 0.039 0.000 1.431 85 F HA 0.132 4.659 4.527 0.000 0.000 0.102 85 F C -0.192 175.642 175.800 0.055 0.000 0.200 85 F CA 1.600 59.622 58.000 0.037 0.000 0.352 85 F CB -1.180 37.833 39.000 0.020 0.000 0.723 85 F HN 2.000 nan 8.300 nan 0.000 0.656 86 H N 4.408 123.488 119.070 0.016 0.000 2.524 86 H HA 0.776 5.332 4.556 0.000 0.000 0.353 86 H C -1.403 174.031 175.328 0.176 0.000 1.136 86 H CA -1.587 54.403 56.048 -0.096 0.000 1.193 86 H CB 1.728 31.473 29.762 -0.028 0.000 1.558 86 H HN 0.947 nan 8.280 nan 0.000 0.515 87 L N 3.035 124.295 121.223 0.061 0.000 2.325 87 L HA 0.607 4.947 4.340 0.000 0.000 0.278 87 L C -0.838 176.062 176.870 0.050 0.000 1.023 87 L CA -0.673 54.289 54.840 0.203 0.000 0.811 87 L CB 1.463 43.706 42.059 0.308 0.000 1.249 87 L HN 0.826 nan 8.230 nan 0.000 0.431 88 R N 3.152 123.723 120.500 0.119 0.000 2.750 88 R HA 0.728 5.068 4.340 0.000 0.000 0.281 88 R C -1.432 174.990 176.300 0.203 0.000 0.972 88 R CA -0.615 55.556 56.100 0.118 0.000 0.912 88 R CB 1.729 32.103 30.300 0.124 0.000 1.187 88 R HN 0.489 nan 8.270 nan 0.000 0.464 89 V N 1.775 121.789 119.914 0.167 0.000 2.815 89 V HA 0.713 4.833 4.120 0.000 0.000 0.314 89 V C 0.368 176.551 176.094 0.147 0.000 1.064 89 V CA -0.808 61.604 62.300 0.186 0.000 0.952 89 V CB 2.348 34.178 31.823 0.012 0.000 1.020 89 V HN 0.672 nan 8.190 nan 0.000 0.439 90 R N 1.502 122.099 120.500 0.162 0.000 1.741 90 R HA 0.428 4.768 4.340 0.000 0.000 0.135 90 R C 0.564 176.856 176.300 -0.013 0.000 2.034 90 R CA 0.610 56.765 56.100 0.091 0.000 1.732 90 R CB -0.176 30.189 30.300 0.109 0.000 1.201 90 R HN 0.653 nan 8.270 nan 0.000 0.485 91 V N 2.375 122.322 119.914 0.054 0.000 3.032 91 V HA -0.089 4.031 4.120 0.000 0.000 0.307 91 V C -0.434 175.652 176.094 -0.014 0.000 1.097 91 V CA 0.486 62.843 62.300 0.096 0.000 1.191 91 V CB 0.306 32.247 31.823 0.197 0.000 0.964 91 V HN 0.376 nan 8.190 nan 0.000 0.494 92 H N 5.709 124.875 119.070 0.161 0.000 2.525 92 H HA 0.430 4.986 4.556 0.000 0.000 0.340 92 H C -1.994 173.495 175.328 0.269 0.000 1.168 92 H CA -1.845 54.286 56.048 0.139 0.000 1.247 92 H CB 1.050 30.861 29.762 0.083 0.000 1.568 92 H HN 0.368 nan 8.280 nan 0.000 0.536 93 P HA -0.057 nan 4.420 nan 0.000 0.247 93 P C -0.472 176.801 177.300 -0.045 0.000 1.225 93 P CA 0.118 63.242 63.100 0.040 0.000 0.768 93 P CB -0.482 31.235 31.700 0.028 0.000 1.020 94 F N 0.258 120.260 119.950 0.086 0.000 2.628 94 F HA 0.343 4.870 4.527 0.000 0.000 0.362 94 F C 0.480 176.353 175.800 0.122 0.000 1.148 94 F CA -0.722 57.312 58.000 0.056 0.000 1.352 94 F CB -0.727 38.288 39.000 0.025 0.000 1.081 94 F HN 0.135 nan 8.300 nan 0.000 0.605 95 H N 0.224 119.007 119.070 -0.479 0.000 5.600 95 H HA 0.289 4.845 4.556 0.000 0.000 0.782 95 H C -2.270 172.887 175.328 -0.285 0.000 1.935 95 H CA -0.335 55.431 56.048 -0.470 0.000 1.597 95 H CB -0.926 28.475 29.762 -0.602 0.000 4.320 95 H HN 0.771 nan 8.280 nan 0.000 0.642 96 V N 5.032 124.247 119.914 -1.165 0.000 2.914 96 V HA 0.718 4.838 4.120 0.000 0.000 0.314 96 V C -0.213 175.344 176.094 -0.895 0.000 1.084 96 V CA -0.339 61.535 62.300 -0.711 0.000 0.963 96 V CB 1.572 33.173 31.823 -0.370 0.000 1.025 96 V HN 0.835 nan 8.190 nan 0.000 0.432 97 L N 2.112 123.139 121.223 -0.326 0.000 2.323 97 L HA 0.966 5.306 4.340 0.000 0.000 0.265 97 L C -0.534 176.350 176.870 0.022 0.000 1.012 97 L CA -0.594 54.184 54.840 -0.102 0.000 0.820 97 L CB 1.901 44.062 42.059 0.170 0.000 1.334 97 L HN 0.751 nan 8.230 nan 0.000 0.427 98 R N 1.771 122.313 120.500 0.069 0.000 2.854 98 R HA 0.871 5.212 4.340 0.000 0.000 0.271 98 R C -1.140 175.229 176.300 0.114 0.000 0.994 98 R CA -0.607 55.570 56.100 0.128 0.000 0.945 98 R CB 1.664 32.068 30.300 0.173 0.000 1.194 98 R HN 0.900 nan 8.270 nan 0.000 0.476 99 I N -2.210 118.430 120.570 0.118 0.000 2.969 99 I HA 0.455 4.625 4.170 0.000 0.000 0.307 99 I C -0.553 175.599 176.117 0.058 0.000 1.149 99 I CA -1.258 60.081 61.300 0.066 0.000 1.008 99 I CB 1.542 39.580 38.000 0.063 0.000 1.232 99 I HN 0.670 nan 8.210 nan 0.000 0.435 100 N N 2.924 121.640 118.700 0.028 0.000 2.182 100 N HA -0.094 4.646 4.740 0.000 0.000 0.283 100 N C -0.739 174.787 175.510 0.027 0.000 1.380 100 N CA 0.760 53.824 53.050 0.023 0.000 0.874 100 N CB 0.204 38.693 38.487 0.004 0.000 1.190 100 N HN 0.571 nan 8.380 nan 0.000 0.494 101 K N 5.284 125.707 120.400 0.039 0.000 2.483 101 K HA 0.186 4.506 4.320 0.000 0.000 0.256 101 K C -0.605 176.003 176.600 0.014 0.000 0.961 101 K CA -0.535 55.772 56.287 0.034 0.000 0.873 101 K CB 0.718 33.255 32.500 0.061 0.000 1.107 101 K HN 0.575 nan 8.250 nan 0.000 0.432 102 M N 7.265 126.867 119.600 0.002 0.000 2.922 102 M HA 0.010 4.490 4.480 0.000 0.000 0.294 102 M C 0.186 176.472 176.300 -0.023 0.000 1.556 102 M CA 0.291 55.584 55.300 -0.011 0.000 1.568 102 M CB -0.382 32.212 32.600 -0.010 0.000 1.462 102 M HN 0.378 nan 8.290 nan 0.000 0.489 103 L N -0.056 121.142 121.223 -0.043 0.000 3.188 103 L HA 0.009 4.349 4.340 0.000 0.000 0.327 103 L C 1.935 178.738 176.870 -0.112 0.000 1.009 103 L CA 0.711 55.511 54.840 -0.067 0.000 1.373 103 L CB -1.126 40.893 42.059 -0.067 0.000 2.331 103 L HN 0.526 nan 8.230 nan 0.000 0.594 104 S N -0.019 115.597 115.700 -0.140 0.000 2.341 104 S HA -0.032 4.438 4.470 0.000 0.000 0.204 104 S C 1.500 176.017 174.600 -0.138 0.000 1.038 104 S CA 1.113 59.187 58.200 -0.210 0.000 1.013 104 S CB -0.325 62.702 63.200 -0.290 0.000 0.994 104 S HN 0.339 nan 8.310 nan 0.000 0.430 105 C N 0.744 119.989 119.300 -0.091 0.000 3.070 105 C HA 0.977 5.437 4.460 0.000 0.000 0.076 105 C C 0.653 175.618 174.990 -0.041 0.000 2.295 105 C CA 0.111 59.091 59.018 -0.062 0.000 1.731 105 C CB 0.593 28.307 27.740 -0.044 0.000 2.780 105 C HN 1.011 nan 8.230 nan 0.000 0.381 106 A N -1.300 121.504 122.820 -0.027 0.000 2.566 106 A HA 0.660 4.980 4.320 0.000 0.000 0.290 106 A C -0.047 177.529 177.584 -0.014 0.000 1.071 106 A CA 0.756 52.781 52.037 -0.020 0.000 0.658 106 A CB -0.063 18.926 19.000 -0.019 0.000 1.285 106 A HN 2.568 nan 8.150 nan 0.000 0.427 107 G N -0.383 108.410 108.800 -0.012 0.000 2.514 107 G HA2 0.345 4.305 3.960 0.000 0.000 0.265 107 G HA3 0.345 4.305 3.960 0.000 0.000 0.265 107 G C 0.972 175.866 174.900 -0.010 0.000 1.150 107 G CA 0.967 46.061 45.100 -0.010 0.000 0.959 107 G HN 2.581 nan 8.290 nan 0.000 0.556 108 A N 1.121 123.935 122.820 -0.010 0.000 2.409 108 A HA 0.491 4.811 4.320 0.000 0.000 0.246 108 A C 1.004 178.581 177.584 -0.012 0.000 1.099 108 A CA 1.120 53.149 52.037 -0.013 0.000 0.789 108 A CB -0.331 18.660 19.000 -0.014 0.000 1.053 108 A HN 1.609 nan 8.150 nan 0.000 0.503 109 D N -0.679 119.707 120.400 -0.024 0.000 2.354 109 D HA 0.150 4.790 4.640 0.000 0.000 0.238 109 D C 0.622 176.924 176.300 0.003 0.000 1.250 109 D CA 0.476 54.462 54.000 -0.023 0.000 0.911 109 D CB 0.175 40.934 40.800 -0.068 0.000 1.163 109 D HN 0.967 nan 8.370 nan 0.000 0.456 110 R N -2.746 117.773 120.500 0.033 0.000 3.953 110 R HA -0.187 4.154 4.340 0.000 0.000 0.340 110 R C -1.314 175.031 176.300 0.075 0.000 1.195 110 R CA 1.173 57.325 56.100 0.085 0.000 0.929 110 R CB -2.718 27.637 30.300 0.092 0.000 1.402 110 R HN 0.317 nan 8.270 nan 0.000 0.540 111 L N -0.729 120.513 121.223 0.032 0.000 2.424 111 L HA 0.648 4.989 4.340 0.000 0.000 0.258 111 L C 0.300 177.165 176.870 -0.007 0.000 0.995 111 L CA -0.841 54.002 54.840 0.004 0.000 0.821 111 L CB 2.018 44.076 42.059 -0.002 0.000 1.383 111 L HN 0.131 nan 8.230 nan 0.000 0.410 112 Q N 0.294 120.076 119.800 -0.029 0.000 3.011 112 Q HA 0.503 4.843 4.340 0.000 0.000 0.223 112 Q C -0.908 175.073 176.000 -0.031 0.000 1.127 112 Q CA -0.464 55.323 55.803 -0.027 0.000 0.412 112 Q CB 0.460 29.177 28.738 -0.035 0.000 5.323 112 Q HN 0.575 nan 8.270 nan 0.000 0.286 113 Q N -0.478 119.298 119.800 -0.039 0.000 2.351 113 Q HA 0.581 4.921 4.340 0.000 0.000 0.273 113 Q C -0.000 175.970 176.000 -0.049 0.000 1.077 113 Q CA -0.186 55.595 55.803 -0.036 0.000 0.843 113 Q CB 1.995 30.715 28.738 -0.029 0.000 1.367 113 Q HN 0.710 nan 8.270 nan 0.000 0.449 114 G N 1.090 109.864 108.800 -0.043 0.000 2.601 114 G HA2 -0.227 3.734 3.960 0.000 0.000 0.252 114 G HA3 -0.227 3.734 3.960 0.000 0.000 0.252 114 G C -0.731 174.134 174.900 -0.059 0.000 1.294 114 G CA -0.463 44.607 45.100 -0.049 0.000 0.912 114 G HN 0.407 nan 8.290 nan 0.000 0.574 115 M N 0.829 120.387 119.600 -0.070 0.000 2.263 115 M HA 0.595 5.075 4.480 0.000 0.000 0.295 115 M C 0.439 176.671 176.300 -0.113 0.000 1.028 115 M CA -0.570 54.684 55.300 -0.077 0.000 0.921 115 M CB 1.659 34.226 32.600 -0.055 0.000 1.601 115 M HN 1.565 nan 8.290 nan 0.000 0.440 116 R N 1.724 122.130 120.500 -0.158 0.000 3.787 116 R HA -0.106 4.234 4.340 0.000 0.000 0.522 116 R C -0.361 175.755 176.300 -0.307 0.000 0.298 116 R CA 1.613 57.561 56.100 -0.254 0.000 1.623 116 R CB -1.241 28.948 30.300 -0.185 0.000 1.117 116 R HN 1.288 nan 8.270 nan 0.000 0.540 117 G N 0.508 109.009 108.800 -0.498 0.000 2.250 117 G HA2 0.360 4.320 3.960 0.000 0.000 0.189 117 G HA3 0.360 4.320 3.960 0.000 0.000 0.189 117 G C -0.635 173.980 174.900 -0.476 0.000 1.298 117 G CA 0.281 45.155 45.100 -0.377 0.000 1.246 117 G HN 1.711 nan 8.290 nan 0.000 0.513 118 A N 0.292 122.971 122.820 -0.234 0.000 2.484 118 A HA 0.502 4.822 4.320 0.000 0.000 0.268 118 A C 0.472 177.998 177.584 -0.096 0.000 1.114 118 A CA 0.304 52.275 52.037 -0.109 0.000 0.780 118 A CB -0.455 18.540 19.000 -0.010 0.000 1.061 118 A HN 0.619 nan 8.150 nan 0.000 0.505 119 W N 1.801 123.135 121.300 0.058 0.000 2.086 119 W HA 0.392 5.052 4.660 0.001 0.000 0.355 119 W C 1.034 177.594 176.519 0.069 0.000 1.313 119 W CA 0.013 57.398 57.345 0.066 0.000 1.358 119 W CB 0.701 30.219 29.460 0.096 0.000 1.166 119 W HN 0.911 nan 8.180 nan 0.000 0.630 120 G N 1.490 110.480 108.800 0.317 0.000 2.491 120 G HA2 0.162 4.123 3.960 0.000 0.000 0.238 120 G HA3 0.162 4.123 3.960 0.000 0.000 0.238 120 G C -0.445 174.586 174.900 0.218 0.000 1.277 120 G CA -0.531 44.688 45.100 0.200 0.000 0.851 120 G HN 0.227 nan 8.290 nan 0.000 0.573 121 K N 2.349 122.849 120.400 0.166 0.000 2.270 121 K HA 0.350 4.670 4.320 0.000 0.000 0.276 121 K C -2.390 174.310 176.600 0.168 0.000 1.023 121 K CA -2.444 53.938 56.287 0.160 0.000 0.955 121 K CB 0.130 32.705 32.500 0.125 0.000 0.975 121 K HN 0.230 nan 8.250 nan 0.000 0.471 122 P HA -0.058 nan 4.420 nan 0.000 0.261 122 P C -0.998 176.413 177.300 0.184 0.000 1.183 122 P CA 0.474 63.658 63.100 0.140 0.000 0.761 122 P CB 0.178 31.936 31.700 0.097 0.000 0.785 123 H N 1.974 121.081 119.070 0.062 0.000 2.941 123 H HA 0.480 5.037 4.556 0.000 0.000 0.291 123 H C 0.044 175.407 175.328 0.057 0.000 1.361 123 H CA 0.689 56.773 56.048 0.061 0.000 1.606 123 H CB 0.119 29.932 29.762 0.086 0.000 1.848 123 H HN 0.869 nan 8.280 nan 0.000 0.601 124 G N 1.669 110.423 108.800 -0.077 0.000 2.662 124 G HA2 0.067 4.027 3.960 0.000 0.000 0.686 124 G HA3 0.067 4.027 3.960 0.000 0.000 0.686 124 G C -2.212 172.682 174.900 -0.010 0.000 1.271 124 G CA -0.532 44.536 45.100 -0.055 0.000 0.816 124 G HN 0.496 nan 8.290 nan 0.000 0.608 125 L N 0.064 121.281 121.223 -0.010 0.000 2.434 125 L HA 0.973 5.314 4.340 0.000 0.000 0.260 125 L C 0.388 177.284 176.870 0.042 0.000 0.983 125 L CA -0.091 54.751 54.840 0.004 0.000 0.820 125 L CB 2.006 44.045 42.059 -0.033 0.000 1.361 125 L HN 2.041 nan 8.230 nan 0.000 0.410 126 A N 0.900 123.791 122.820 0.117 0.000 2.520 126 A HA 0.951 5.271 4.320 0.000 0.000 0.298 126 A C -0.826 176.658 177.584 -0.167 0.000 1.051 126 A CA -0.215 51.808 52.037 -0.023 0.000 0.690 126 A CB 1.528 20.499 19.000 -0.048 0.000 1.281 126 A HN 0.894 nan 8.150 nan 0.000 0.402 127 A N 1.525 124.250 122.820 -0.158 0.000 2.304 127 A HA 0.780 5.100 4.320 0.000 0.000 0.271 127 A C 0.407 177.886 177.584 -0.174 0.000 1.091 127 A CA -0.150 51.765 52.037 -0.204 0.000 0.812 127 A CB 0.377 19.389 19.000 0.020 0.000 1.056 127 A HN 0.862 nan 8.150 nan 0.000 0.489 128 R N -1.395 119.017 120.500 -0.148 0.000 2.892 128 R HA 0.697 5.037 4.340 0.000 0.000 0.265 128 R C -0.638 175.660 176.300 -0.004 0.000 1.025 128 R CA -0.316 55.718 56.100 -0.109 0.000 0.982 128 R CB 2.166 32.374 30.300 -0.154 0.000 1.185 128 R HN 0.876 nan 8.270 nan 0.000 0.484 129 V N -2.568 117.341 119.914 -0.009 0.000 3.182 129 V HA 0.627 4.747 4.120 0.000 0.000 0.308 129 V C -1.016 175.076 176.094 -0.002 0.000 1.240 129 V CA -0.859 61.449 62.300 0.013 0.000 1.063 129 V CB 2.145 33.972 31.823 0.007 0.000 1.076 129 V HN 0.651 nan 8.190 nan 0.000 0.446 130 D N -0.818 119.582 120.400 0.001 0.000 2.595 130 D HA 0.548 5.188 4.640 0.000 0.000 0.268 130 D C 1.007 177.299 176.300 -0.014 0.000 1.181 130 D CA -0.458 53.543 54.000 0.000 0.000 1.085 130 D CB 1.333 42.139 40.800 0.010 0.000 1.186 130 D HN 0.442 nan 8.370 nan 0.000 0.621 131 I N -0.007 120.559 120.570 -0.007 0.000 2.179 131 I HA 0.077 4.247 4.170 0.000 0.000 0.242 131 I C 1.465 177.565 176.117 -0.028 0.000 1.088 131 I CA 1.297 62.589 61.300 -0.014 0.000 1.357 131 I CB -0.435 37.563 38.000 -0.004 0.000 1.051 131 I HN 0.349 nan 8.210 nan 0.000 0.409 132 G N 0.760 109.546 108.800 -0.023 0.000 2.782 132 G HA2 0.674 4.634 3.960 0.000 0.000 0.289 132 G HA3 0.674 4.634 3.960 0.000 0.000 0.289 132 G C -0.782 174.102 174.900 -0.026 0.000 1.463 132 G CA -0.310 44.771 45.100 -0.032 0.000 1.019 132 G HN 0.096 nan 8.290 nan 0.000 0.536 133 Q N 0.846 120.622 119.800 -0.040 0.000 2.501 133 Q HA 0.435 4.775 4.340 0.000 0.000 0.288 133 Q C -0.550 175.420 176.000 -0.050 0.000 1.051 133 Q CA -1.141 54.646 55.803 -0.027 0.000 0.788 133 Q CB 2.931 31.664 28.738 -0.008 0.000 1.469 133 Q HN 0.604 nan 8.270 nan 0.000 0.416 134 I N 0.345 120.898 120.570 -0.030 0.000 2.304 134 I HA 0.225 4.395 4.170 0.000 0.000 0.291 134 I C 0.228 176.320 176.117 -0.042 0.000 1.018 134 I CA -0.173 61.096 61.300 -0.052 0.000 1.260 134 I CB 0.032 38.020 38.000 -0.021 0.000 1.390 134 I HN 0.676 nan 8.210 nan 0.000 0.475 135 I N 6.885 127.373 120.570 -0.136 0.000 2.133 135 I HA -0.031 4.139 4.170 0.000 0.000 0.238 135 I C 0.623 176.806 176.117 0.110 0.000 1.074 135 I CA 1.818 63.082 61.300 -0.061 0.000 1.342 135 I CB -0.491 37.346 38.000 -0.271 0.000 1.053 135 I HN 0.765 nan 8.210 nan 0.000 0.404 136 F N -0.959 119.024 119.950 0.054 0.000 2.670 136 F HA 0.654 5.182 4.527 0.000 0.000 0.332 136 F C -0.471 175.378 175.800 0.082 0.000 1.179 136 F CA -1.466 56.578 58.000 0.075 0.000 1.076 136 F CB 0.194 39.250 39.000 0.094 0.000 1.322 136 F HN -0.093 nan 8.300 nan 0.000 0.515 137 S N 1.828 117.663 115.700 0.226 0.000 2.709 137 S HA 1.010 5.480 4.470 0.000 0.000 0.302 137 S C -0.851 173.835 174.600 0.144 0.000 1.127 137 S CA -0.909 57.372 58.200 0.136 0.000 0.905 137 S CB 2.171 65.403 63.200 0.052 0.000 1.151 137 S HN 1.706 nan 8.310 nan 0.000 0.510 138 V N 0.252 120.200 119.914 0.057 0.000 2.273 138 V HA 0.309 4.429 4.120 0.000 0.000 0.309 138 V C -1.469 174.577 176.094 -0.081 0.000 1.727 138 V CA -0.935 61.353 62.300 -0.021 0.000 0.775 138 V CB 0.911 32.786 31.823 0.087 0.000 1.236 138 V HN 1.460 nan 8.190 nan 0.000 0.291 139 R N 0.451 120.771 120.500 -0.300 0.000 2.781 139 R HA 0.933 5.273 4.340 0.000 0.000 0.268 139 R C -0.969 175.175 176.300 -0.260 0.000 1.047 139 R CA -0.244 55.680 56.100 -0.294 0.000 0.925 139 R CB 1.579 31.608 30.300 -0.451 0.000 1.246 139 R HN 0.773 nan 8.270 nan 0.000 0.456 140 T N -0.076 114.436 114.554 -0.070 0.000 2.669 140 T HA 0.386 4.736 4.350 0.000 0.000 0.283 140 T C -0.740 174.032 174.700 0.119 0.000 1.019 140 T CA -1.005 61.156 62.100 0.102 0.000 1.039 140 T CB 0.980 69.948 68.868 0.167 0.000 1.374 140 T HN 0.614 nan 8.240 nan 0.000 0.523 141 K N 1.118 121.613 120.400 0.158 0.000 2.344 141 K HA 0.050 4.370 4.320 0.000 0.000 0.260 141 K C -0.394 176.255 176.600 0.082 0.000 0.988 141 K CA -0.172 56.191 56.287 0.127 0.000 0.909 141 K CB -0.119 32.443 32.500 0.102 0.000 0.968 141 K HN 0.501 nan 8.250 nan 0.000 0.505 142 D N 1.259 121.698 120.400 0.065 0.000 2.380 142 D HA -0.029 4.611 4.640 0.000 0.000 0.270 142 D C 0.990 177.316 176.300 0.042 0.000 1.363 142 D CA 0.316 54.343 54.000 0.044 0.000 1.057 142 D CB 0.153 40.975 40.800 0.036 0.000 1.096 142 D HN 0.548 nan 8.370 nan 0.000 0.524 143 S N 3.216 118.941 115.700 0.042 0.000 2.345 143 S HA -0.093 4.377 4.470 0.000 0.000 0.220 143 S C 1.021 175.641 174.600 0.033 0.000 1.031 143 S CA 0.549 58.775 58.200 0.044 0.000 0.996 143 S CB 0.130 63.358 63.200 0.047 0.000 0.882 143 S HN 0.389 nan 8.310 nan 0.000 0.445 144 N N -0.120 118.595 118.700 0.025 0.000 3.427 144 N HA 0.326 5.066 4.740 0.000 0.000 0.364 144 N C 0.774 176.295 175.510 0.018 0.000 1.538 144 N CA -0.716 52.347 53.050 0.020 0.000 0.662 144 N CB 0.149 38.647 38.487 0.017 0.000 1.881 144 N HN -0.012 nan 8.380 nan 0.000 0.634 145 K N 0.972 121.381 120.400 0.014 0.000 2.057 145 K HA -0.121 4.199 4.320 0.000 0.000 0.207 145 K C -0.767 175.842 176.600 0.015 0.000 1.049 145 K CA 1.915 58.209 56.287 0.013 0.000 0.931 145 K CB -0.432 32.073 32.500 0.008 0.000 0.714 145 K HN 0.803 nan 8.250 nan 0.000 0.440 146 D N -2.011 118.397 120.400 0.013 0.000 3.140 146 D HA -0.091 4.549 4.640 0.000 0.000 0.161 146 D C 0.307 176.610 176.300 0.006 0.000 1.157 146 D CA 0.021 54.033 54.000 0.020 0.000 1.640 146 D CB -0.823 40.001 40.800 0.040 0.000 1.055 146 D HN -0.137 nan 8.370 nan 0.000 0.776 147 V N 1.268 121.176 119.914 -0.010 0.000 2.407 147 V HA -0.215 3.905 4.120 0.000 0.000 0.248 147 V C 1.974 178.035 176.094 -0.054 0.000 1.055 147 V CA 2.245 64.531 62.300 -0.023 0.000 1.049 147 V CB 0.146 31.954 31.823 -0.024 0.000 0.662 147 V HN 0.489 nan 8.190 nan 0.000 0.455 148 V N -0.389 119.483 119.914 -0.070 0.000 2.490 148 V HA -0.155 3.965 4.120 0.000 0.000 0.250 148 V C 2.396 178.418 176.094 -0.120 0.000 1.061 148 V CA 2.428 64.674 62.300 -0.089 0.000 1.064 148 V CB 0.090 31.910 31.823 -0.006 0.000 0.670 148 V HN 0.459 nan 8.190 nan 0.000 0.461 149 V N 0.091 120.013 119.914 0.013 0.000 2.427 149 V HA -0.145 3.975 4.120 0.000 0.000 0.248 149 V C 2.638 178.645 176.094 -0.144 0.000 1.051 149 V CA 2.017 64.302 62.300 -0.024 0.000 1.048 149 V CB -0.670 31.223 31.823 0.116 0.000 0.666 149 V HN 0.574 nan 8.190 nan 0.000 0.456 150 E N 0.776 120.922 120.200 -0.089 0.000 2.106 150 E HA -0.045 4.305 4.350 0.000 0.000 0.192 150 E C 1.480 178.012 176.600 -0.114 0.000 0.984 150 E CA 0.874 57.221 56.400 -0.089 0.000 0.806 150 E CB -0.504 29.160 29.700 -0.060 0.000 0.750 150 E HN 0.598 nan 8.360 nan 0.000 0.458 151 G N 0.380 109.108 108.800 -0.119 0.000 2.554 151 G HA2 0.199 4.159 3.960 0.000 0.000 0.238 151 G HA3 0.199 4.159 3.960 0.000 0.000 0.238 151 G C 0.375 175.158 174.900 -0.194 0.000 1.259 151 G CA -0.157 44.884 45.100 -0.099 0.000 0.843 151 G HN 0.165 nan 8.290 nan 0.000 0.582 152 L N -1.356 119.808 121.223 -0.099 0.000 4.808 152 L HA -0.215 4.125 4.340 0.000 0.000 0.396 152 L C 2.357 179.172 176.870 -0.091 0.000 0.811 152 L CA 2.065 56.829 54.840 -0.128 0.000 2.140 152 L CB -1.248 40.594 42.059 -0.362 0.000 1.363 152 L HN 0.716 nan 8.230 nan 0.000 0.611 153 R N 0.588 121.032 120.500 -0.093 0.000 2.073 153 R HA -0.092 4.248 4.340 0.000 0.000 0.229 153 R C 2.144 178.458 176.300 0.023 0.000 1.120 153 R CA 2.043 58.112 56.100 -0.052 0.000 0.967 153 R CB 0.054 30.313 30.300 -0.069 0.000 0.862 153 R HN 0.542 nan 8.270 nan 0.000 0.436 154 R N 0.017 120.526 120.500 0.015 0.000 2.093 154 R HA 0.100 4.440 4.340 0.000 0.000 0.224 154 R C 2.336 178.703 176.300 0.112 0.000 1.101 154 R CA 1.096 57.237 56.100 0.068 0.000 0.979 154 R CB -0.511 29.783 30.300 -0.011 0.000 0.877 154 R HN 0.166 nan 8.270 nan 0.000 0.441 155 A N 1.868 124.761 122.820 0.122 0.000 1.865 155 A HA -0.156 4.164 4.320 0.000 0.000 0.217 155 A C 1.458 179.213 177.584 0.285 0.000 1.191 155 A CA 0.925 53.101 52.037 0.230 0.000 0.623 155 A CB -0.450 18.717 19.000 0.279 0.000 0.826 155 A HN 0.255 nan 8.150 nan 0.000 0.444 156 R N -3.081 117.534 120.500 0.192 0.000 2.707 156 R HA 0.221 4.561 4.340 0.000 0.000 0.270 156 R C 0.374 176.839 176.300 0.274 0.000 1.083 156 R CA 0.284 56.516 56.100 0.220 0.000 1.182 156 R CB 0.094 30.428 30.300 0.058 0.000 1.084 156 R HN 0.734 nan 8.270 nan 0.000 0.528 157 Y N 0.007 120.371 120.300 0.107 0.000 4.950 157 Y HA -0.249 4.301 4.550 0.000 0.000 0.263 157 Y C -1.153 174.784 175.900 0.061 0.000 0.909 157 Y CA 1.515 59.651 58.100 0.061 0.000 1.862 157 Y CB -1.442 37.030 38.460 0.019 0.000 1.328 157 Y HN 0.712 nan 8.280 nan 0.000 0.547 158 K N 1.003 121.423 120.400 0.034 0.000 3.200 158 K HA 0.527 4.847 4.320 0.000 0.000 0.179 158 K C -1.575 174.976 176.600 -0.081 0.000 1.153 158 K CA -0.151 56.072 56.287 -0.107 0.000 0.836 158 K CB 0.015 32.387 32.500 -0.213 0.000 1.051 158 K HN 0.068 nan 8.250 nan 0.000 0.594 159 F N 0.005 119.947 119.950 -0.013 0.000 2.665 159 F HA 0.322 4.849 4.527 0.000 0.000 0.308 159 F C -1.842 173.950 175.800 -0.012 0.000 1.112 159 F CA -1.643 56.352 58.000 -0.009 0.000 0.972 159 F CB 2.124 41.123 39.000 -0.002 0.000 1.295 159 F HN 0.105 nan 8.300 nan 0.000 0.440 160 P HA 0.065 nan 4.420 nan 0.000 0.223 160 P C 0.478 177.834 177.300 0.093 0.000 1.151 160 P CA 0.707 63.864 63.100 0.095 0.000 0.787 160 P CB 0.164 31.877 31.700 0.021 0.000 0.788 161 G N -0.399 108.466 108.800 0.110 0.000 2.528 161 G HA2 0.263 4.223 3.960 0.000 0.000 0.289 161 G HA3 0.263 4.223 3.960 0.000 0.000 0.289 161 G C -0.755 174.152 174.900 0.012 0.000 1.192 161 G CA -0.425 44.687 45.100 0.020 0.000 0.921 161 G HN 0.074 nan 8.290 nan 0.000 0.512 162 Q N 0.113 119.901 119.800 -0.021 0.000 2.390 162 Q HA 0.220 4.561 4.340 0.000 0.000 0.249 162 Q C -0.151 175.800 176.000 -0.082 0.000 0.996 162 Q CA -0.163 55.624 55.803 -0.026 0.000 0.899 162 Q CB 1.679 30.410 28.738 -0.012 0.000 1.216 162 Q HN 0.596 nan 8.270 nan 0.000 0.465 163 Q N 2.447 122.176 119.800 -0.117 0.000 2.230 163 Q HA 0.285 4.626 4.340 0.000 0.000 0.253 163 Q C -1.012 174.912 176.000 -0.126 0.000 0.919 163 Q CA -0.734 54.957 55.803 -0.187 0.000 0.908 163 Q CB 1.020 29.572 28.738 -0.310 0.000 1.245 163 Q HN 0.201 nan 8.270 nan 0.000 0.437 164 K N 3.474 123.803 120.400 -0.118 0.000 2.130 164 K HA 0.121 4.441 4.320 0.000 0.000 0.268 164 K C 0.708 177.265 176.600 -0.071 0.000 0.983 164 K CA -0.479 55.761 56.287 -0.078 0.000 0.893 164 K CB 0.726 33.191 32.500 -0.059 0.000 1.066 164 K HN 0.739 nan 8.250 nan 0.000 0.450 165 I N 4.817 125.363 120.570 -0.039 0.000 2.226 165 I HA -0.090 4.080 4.170 0.000 0.000 0.245 165 I C 0.037 176.184 176.117 0.051 0.000 1.100 165 I CA 1.338 62.644 61.300 0.010 0.000 1.374 165 I CB -0.815 37.200 38.000 0.024 0.000 1.057 165 I HN 0.902 nan 8.210 nan 0.000 0.413 166 I N -1.086 119.487 120.570 0.005 0.000 8.816 166 I HA -0.264 3.906 4.170 0.000 0.000 0.126 166 I C -0.592 175.515 176.117 -0.017 0.000 1.837 166 I CA 0.255 61.547 61.300 -0.013 0.000 2.079 166 I CB -1.377 36.605 38.000 -0.031 0.000 3.855 166 I HN 0.138 nan 8.210 nan 0.000 0.182 167 L N 5.735 126.943 121.223 -0.024 0.000 2.439 167 L HA 0.550 4.890 4.340 0.000 0.000 0.261 167 L C 0.944 177.779 176.870 -0.058 0.000 1.153 167 L CA 0.285 55.105 54.840 -0.033 0.000 0.808 167 L CB 1.426 43.475 42.059 -0.017 0.000 1.126 167 L HN 1.076 nan 8.230 nan 0.000 0.460 168 S N 0.000 115.656 115.700 -0.073 0.000 2.498 168 S HA 0.000 4.470 4.470 0.000 0.000 0.327 168 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 168 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517