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 3gz8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTEAEYLANY DPKAFKAQLL TVDAVLFTYH DQQLKVLLVQ RSNHPFLGLW DATA SEQUENCE GLPGGFIDET CDESLEQTVL RKLAEKTAVV PPYIEQLCTV GNNSRDARGW DATA SEQUENCE SVTVCYTALM SYQACQIQIA SVSDVKWWPL ADVLQMPLAF DHLQLIEQAR DATA SEQUENCE ERLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.665 32.600 0.109 0.000 1.302 2 T N -0.985 113.607 114.554 0.063 0.000 2.874 2 T HA 0.349 4.705 4.350 0.009 0.000 0.281 2 T C 0.725 175.476 174.700 0.084 0.000 0.994 2 T CA -0.332 61.799 62.100 0.052 0.000 1.015 2 T CB 1.604 70.497 68.868 0.042 0.000 1.028 2 T HN 0.838 nan 8.240 nan 0.000 0.523 3 E N 0.694 120.929 120.200 0.058 0.000 2.058 3 E HA -0.161 4.195 4.350 0.009 0.000 0.194 3 E C 2.384 179.064 176.600 0.133 0.000 0.997 3 E CA 1.340 57.791 56.400 0.086 0.000 0.801 3 E CB -0.603 29.116 29.700 0.032 0.000 0.746 3 E HN 0.815 nan 8.360 nan 0.000 0.450 4 A N 0.852 123.722 122.820 0.084 0.000 1.940 4 A HA -0.272 4.053 4.320 0.009 0.000 0.219 4 A C 1.912 179.546 177.584 0.083 0.000 1.176 4 A CA 1.911 53.992 52.037 0.072 0.000 0.631 4 A CB -0.547 18.480 19.000 0.046 0.000 0.814 4 A HN 0.336 nan 8.150 nan 0.000 0.446 5 E N -1.833 118.423 120.200 0.093 0.000 2.072 5 E HA -0.174 4.181 4.350 0.009 0.000 0.190 5 E C 1.888 178.558 176.600 0.117 0.000 0.982 5 E CA 1.284 57.737 56.400 0.088 0.000 0.803 5 E CB -0.345 29.403 29.700 0.080 0.000 0.755 5 E HN 0.803 nan 8.360 nan 0.000 0.453 6 Y N 1.722 122.050 120.300 0.047 0.000 2.128 6 Y HA -0.249 4.305 4.550 0.007 0.000 0.284 6 Y C 1.928 177.889 175.900 0.102 0.000 1.154 6 Y CA 1.502 59.646 58.100 0.073 0.000 1.149 6 Y CB -0.228 38.266 38.460 0.055 0.000 0.976 6 Y HN -0.056 nan 8.280 nan 0.000 0.505 7 L N -0.199 121.074 121.223 0.085 0.000 2.083 7 L HA -0.225 4.121 4.340 0.009 0.000 0.209 7 L C 2.759 179.625 176.870 -0.007 0.000 1.083 7 L CA 1.174 56.011 54.840 -0.004 0.000 0.752 7 L CB -0.865 41.234 42.059 0.068 0.000 0.899 7 L HN 0.400 nan 8.230 nan 0.000 0.433 8 A N -0.225 122.602 122.820 0.012 0.000 1.930 8 A HA -0.127 4.198 4.320 0.009 0.000 0.215 8 A C 1.828 179.410 177.584 -0.003 0.000 1.176 8 A CA 1.487 53.532 52.037 0.013 0.000 0.632 8 A CB -0.383 18.629 19.000 0.019 0.000 0.819 8 A HN 0.384 nan 8.150 nan 0.000 0.445 9 N N -1.666 117.021 118.700 -0.022 0.000 2.398 9 N HA 0.085 4.830 4.740 0.009 0.000 0.188 9 N C -0.149 175.311 175.510 -0.082 0.000 1.122 9 N CA -0.083 52.941 53.050 -0.044 0.000 0.866 9 N CB -0.274 38.196 38.487 -0.029 0.000 0.970 9 N HN 0.559 nan 8.380 nan 0.000 0.462 10 Y N 1.452 121.615 120.300 -0.228 0.000 2.544 10 Y HA 0.138 4.693 4.550 0.009 0.000 0.330 10 Y C -0.357 175.478 175.900 -0.108 0.000 1.136 10 Y CA -0.086 57.865 58.100 -0.247 0.000 1.417 10 Y CB 0.291 38.550 38.460 -0.335 0.000 1.229 10 Y HN -0.064 nan 8.280 nan 0.000 0.532 11 D N 8.656 128.605 120.400 -0.752 0.000 2.620 11 D HA 0.277 4.922 4.640 0.009 0.000 0.252 11 D C -2.070 173.850 176.300 -0.633 0.000 1.207 11 D CA -2.207 51.476 54.000 -0.529 0.000 0.884 11 D CB 2.046 42.661 40.800 -0.308 0.000 1.262 11 D HN 0.326 nan 8.370 nan 0.000 0.552 12 P HA -0.099 nan 4.420 nan 0.000 0.223 12 P C 0.919 178.189 177.300 -0.050 0.000 1.151 12 P CA 0.647 63.701 63.100 -0.078 0.000 0.787 12 P CB 0.144 31.902 31.700 0.098 0.000 0.788 13 K N 0.050 120.365 120.400 -0.141 0.000 2.555 13 K HA 0.150 4.475 4.320 0.009 0.000 0.193 13 K C 1.774 178.220 176.600 -0.258 0.000 1.032 13 K CA 0.700 56.905 56.287 -0.138 0.000 1.004 13 K CB -0.559 31.878 32.500 -0.106 0.000 0.804 13 K HN -0.106 nan 8.250 nan 0.000 0.496 14 A N 0.836 123.366 122.820 -0.482 0.000 2.121 14 A HA 0.076 4.402 4.320 0.009 0.000 0.218 14 A C 0.016 177.033 177.584 -0.946 0.000 1.154 14 A CA 0.538 52.070 52.037 -0.841 0.000 0.679 14 A CB -0.352 17.855 19.000 -1.322 0.000 0.795 14 A HN 0.316 nan 8.150 nan 0.000 0.458 15 F N -1.276 118.628 119.950 -0.077 0.000 2.576 15 F HA 0.438 4.969 4.527 0.007 0.000 0.313 15 F C 0.163 175.940 175.800 -0.039 0.000 1.078 15 F CA -1.341 56.630 58.000 -0.048 0.000 0.921 15 F CB 1.419 40.401 39.000 -0.031 0.000 1.232 15 F HN -0.162 nan 8.300 nan 0.000 0.459 16 K N 1.779 122.267 120.400 0.147 0.000 2.412 16 K HA 0.581 4.907 4.320 0.009 0.000 0.281 16 K C -0.468 176.170 176.600 0.064 0.000 1.027 16 K CA -0.079 56.251 56.287 0.071 0.000 0.989 16 K CB 0.528 33.049 32.500 0.036 0.000 0.935 16 K HN 0.831 nan 8.250 nan 0.000 0.475 17 A N 3.813 126.663 122.820 0.051 0.000 2.311 17 A HA 0.409 4.734 4.320 0.009 0.000 0.334 17 A C -1.105 176.506 177.584 0.045 0.000 1.139 17 A CA -0.742 51.322 52.037 0.045 0.000 0.830 17 A CB 1.257 20.294 19.000 0.062 0.000 1.234 17 A HN 0.719 nan 8.150 nan 0.000 0.483 18 Q N -0.059 119.770 119.800 0.048 0.000 2.204 18 Q HA 0.620 4.966 4.340 0.009 0.000 0.254 18 Q C -0.691 175.404 176.000 0.159 0.000 0.981 18 Q CA -0.418 55.451 55.803 0.110 0.000 0.897 18 Q CB 1.276 30.065 28.738 0.084 0.000 1.273 18 Q HN 0.635 nan 8.270 nan 0.000 0.464 19 L N 1.597 122.951 121.223 0.218 0.000 2.380 19 L HA 0.351 4.696 4.340 0.009 0.000 0.273 19 L C -0.676 176.319 176.870 0.208 0.000 1.138 19 L CA -0.626 54.365 54.840 0.253 0.000 0.832 19 L CB 0.223 42.454 42.059 0.287 0.000 1.124 19 L HN 0.389 nan 8.230 nan 0.000 0.454 20 L N 3.731 125.081 121.223 0.210 0.000 2.438 20 L HA 0.692 5.037 4.340 0.009 0.000 0.270 20 L C -0.279 176.595 176.870 0.007 0.000 0.972 20 L CA 0.133 55.039 54.840 0.111 0.000 0.831 20 L CB 1.993 44.125 42.059 0.122 0.000 1.273 20 L HN 0.756 nan 8.230 nan 0.000 0.405 21 T N 1.720 116.206 114.554 -0.113 0.000 2.816 21 T HA 0.834 5.190 4.350 0.009 0.000 0.299 21 T C -0.447 174.170 174.700 -0.139 0.000 1.230 21 T CA -0.230 61.706 62.100 -0.274 0.000 1.007 21 T CB 1.343 69.903 68.868 -0.513 0.000 1.289 21 T HN 0.945 nan 8.240 nan 0.000 0.508 22 V N -1.788 118.040 119.914 -0.142 0.000 3.103 22 V HA 0.926 5.052 4.120 0.009 0.000 0.318 22 V C -1.376 174.656 176.094 -0.103 0.000 1.114 22 V CA -0.788 61.480 62.300 -0.053 0.000 1.020 22 V CB 1.889 33.700 31.823 -0.021 0.000 1.085 22 V HN 1.072 nan 8.190 nan 0.000 0.446 23 D N 0.178 120.546 120.400 -0.053 0.000 2.655 23 D HA 0.745 5.390 4.640 0.009 0.000 0.229 23 D C -1.063 175.187 176.300 -0.084 0.000 1.229 23 D CA -0.089 53.828 54.000 -0.139 0.000 0.807 23 D CB 2.387 43.058 40.800 -0.215 0.000 1.514 23 D HN 1.162 nan 8.370 nan 0.000 0.444 24 A N 0.860 123.587 122.820 -0.156 0.000 2.422 24 A HA 0.596 4.921 4.320 0.009 0.000 0.302 24 A C -1.024 176.431 177.584 -0.216 0.000 1.041 24 A CA -0.600 51.358 52.037 -0.131 0.000 0.708 24 A CB 1.504 20.425 19.000 -0.131 0.000 1.257 24 A HN 0.227 nan 8.150 nan 0.000 0.414 25 V N 3.847 123.621 119.914 -0.234 0.000 2.294 25 V HA 0.323 4.449 4.120 0.009 0.000 0.272 25 V C -0.306 175.513 176.094 -0.458 0.000 1.027 25 V CA -0.076 61.987 62.300 -0.394 0.000 0.823 25 V CB 0.330 31.890 31.823 -0.438 0.000 1.030 25 V HN 0.699 nan 8.190 nan 0.000 0.457 26 L N 5.308 126.306 121.223 -0.376 0.000 2.282 26 L HA 0.626 4.972 4.340 0.009 0.000 0.288 26 L C -0.675 176.170 176.870 -0.042 0.000 1.033 26 L CA -0.212 54.521 54.840 -0.178 0.000 0.807 26 L CB 1.336 43.361 42.059 -0.057 0.000 1.209 26 L HN 0.384 nan 8.230 nan 0.000 0.423 27 F N 0.808 120.924 119.950 0.276 0.000 2.507 27 F HA 0.669 5.202 4.527 0.011 0.000 0.327 27 F C 0.553 176.517 175.800 0.273 0.000 1.068 27 F CA -0.567 57.621 58.000 0.313 0.000 0.965 27 F CB 2.228 41.345 39.000 0.195 0.000 1.192 27 F HN 0.273 nan 8.300 nan 0.000 0.476 28 T N 0.688 115.471 114.554 0.380 0.000 2.864 28 T HA 0.440 4.795 4.350 0.009 0.000 0.299 28 T C -2.173 172.632 174.700 0.175 0.000 1.166 28 T CA -0.468 61.677 62.100 0.076 0.000 1.007 28 T CB 0.883 69.441 68.868 -0.515 0.000 1.219 28 T HN 0.409 nan 8.240 nan 0.000 0.506 29 Y N 3.546 123.865 120.300 0.032 0.000 2.328 29 Y HA 0.625 5.180 4.550 0.009 0.000 0.337 29 Y C -0.396 175.535 175.900 0.052 0.000 0.966 29 Y CA -0.494 57.629 58.100 0.038 0.000 1.136 29 Y CB 0.644 39.114 38.460 0.018 0.000 1.170 29 Y HN 0.696 nan 8.280 nan 0.000 0.470 30 H N 5.831 124.633 119.070 -0.447 0.000 3.099 30 H HA 0.174 4.736 4.556 0.010 0.000 0.342 30 H C -0.815 174.271 175.328 -0.404 0.000 1.054 30 H CA -0.281 55.554 56.048 -0.354 0.000 1.328 30 H CB 1.475 31.057 29.762 -0.300 0.000 1.876 30 H HN 0.773 nan 8.280 nan 0.000 0.495 31 D N 4.270 124.210 120.400 -0.768 0.000 2.708 31 D HA -0.183 4.463 4.640 0.009 0.000 0.236 31 D C 0.110 176.166 176.300 -0.408 0.000 1.146 31 D CA 1.588 55.269 54.000 -0.531 0.000 0.662 31 D CB -0.533 39.990 40.800 -0.461 0.000 1.059 31 D HN 0.747 nan 8.370 nan 0.000 0.428 32 Q N -2.202 117.279 119.800 -0.532 0.000 2.494 32 Q HA -0.255 4.090 4.340 0.009 0.000 0.266 32 Q C -0.357 175.278 176.000 -0.608 0.000 1.053 32 Q CA 1.558 57.050 55.803 -0.517 0.000 1.029 32 Q CB -1.862 26.800 28.738 -0.126 0.000 1.423 32 Q HN 0.772 nan 8.270 nan 0.000 0.516 33 Q N -0.082 119.227 119.800 -0.818 0.000 2.331 33 Q HA 0.583 4.928 4.340 0.009 0.000 0.272 33 Q C -0.701 175.133 176.000 -0.277 0.000 1.062 33 Q CA -0.996 54.596 55.803 -0.353 0.000 0.806 33 Q CB 1.943 30.588 28.738 -0.155 0.000 1.312 33 Q HN 0.147 nan 8.270 nan 0.000 0.431 34 L N 2.898 124.145 121.223 0.040 0.000 2.462 34 L HA 0.202 4.547 4.340 0.009 0.000 0.272 34 L C -0.937 176.034 176.870 0.168 0.000 1.166 34 L CA 1.017 55.948 54.840 0.151 0.000 0.880 34 L CB 0.094 42.209 42.059 0.094 0.000 1.142 34 L HN 0.452 nan 8.230 nan 0.000 0.473 35 K N 3.884 124.445 120.400 0.270 0.000 2.395 35 K HA 0.688 5.013 4.320 0.009 0.000 0.247 35 K C -1.627 175.346 176.600 0.622 0.000 0.973 35 K CA -0.984 55.536 56.287 0.389 0.000 0.828 35 K CB 2.711 35.427 32.500 0.361 0.000 1.272 35 K HN 0.376 nan 8.250 nan 0.000 0.439 36 V N 2.659 122.909 119.914 0.559 0.000 2.680 36 V HA 0.357 4.483 4.120 0.009 0.000 0.309 36 V C -1.271 174.949 176.094 0.209 0.000 1.052 36 V CA -1.098 61.443 62.300 0.402 0.000 0.908 36 V CB 1.735 33.708 31.823 0.249 0.000 1.001 36 V HN 0.630 nan 8.190 nan 0.000 0.431 37 L N 7.417 128.520 121.223 -0.199 0.000 2.369 37 L HA 0.494 4.840 4.340 0.009 0.000 0.279 37 L C -0.648 176.083 176.870 -0.233 0.000 1.108 37 L CA 0.778 55.242 54.840 -0.627 0.000 0.852 37 L CB 0.064 41.398 42.059 -1.208 0.000 1.169 37 L HN 0.613 nan 8.230 nan 0.000 0.452 38 L N 5.489 126.719 121.223 0.011 0.000 2.319 38 L HA 0.773 5.118 4.340 0.009 0.000 0.267 38 L C -0.600 176.483 176.870 0.355 0.000 1.011 38 L CA -1.203 53.755 54.840 0.195 0.000 0.818 38 L CB 2.120 44.342 42.059 0.272 0.000 1.316 38 L HN 0.440 nan 8.230 nan 0.000 0.432 39 V N -0.944 119.156 119.914 0.310 0.000 2.823 39 V HA 0.500 4.625 4.120 0.009 0.000 0.312 39 V C -0.741 175.308 176.094 -0.074 0.000 1.072 39 V CA -0.802 61.597 62.300 0.165 0.000 0.937 39 V CB 1.694 33.526 31.823 0.014 0.000 1.013 39 V HN 0.866 nan 8.190 nan 0.000 0.430 40 Q N 2.553 121.996 119.800 -0.594 0.000 2.322 40 Q HA 0.456 4.802 4.340 0.009 0.000 0.256 40 Q C -0.226 175.521 176.000 -0.422 0.000 0.960 40 Q CA -0.539 54.693 55.803 -0.951 0.000 0.934 40 Q CB 0.942 28.799 28.738 -1.469 0.000 1.200 40 Q HN 0.789 nan 8.270 nan 0.000 0.435 41 R N 1.493 121.823 120.500 -0.285 0.000 2.491 41 R HA 0.089 4.435 4.340 0.009 0.000 0.283 41 R C 0.538 176.748 176.300 -0.150 0.000 1.072 41 R CA 0.320 56.338 56.100 -0.136 0.000 1.048 41 R CB 0.631 30.904 30.300 -0.044 0.000 0.983 41 R HN 0.707 nan 8.270 nan 0.000 0.450 42 S N 0.887 116.522 115.700 -0.109 0.000 2.602 42 S HA 0.142 4.617 4.470 0.009 0.000 0.240 42 S C 0.026 174.557 174.600 -0.115 0.000 0.992 42 S CA -0.703 57.426 58.200 -0.119 0.000 0.971 42 S CB -0.152 62.989 63.200 -0.098 0.000 0.855 42 S HN 0.583 nan 8.310 nan 0.000 0.481 43 N N 0.408 119.059 118.700 -0.082 0.000 2.328 43 N HA 0.437 5.183 4.740 0.009 0.000 0.299 43 N C -1.177 174.280 175.510 -0.089 0.000 1.179 43 N CA -0.864 52.149 53.050 -0.063 0.000 0.793 43 N CB 0.894 39.411 38.487 0.051 0.000 1.366 43 N HN 0.208 nan 8.380 nan 0.000 0.493 44 H N 0.336 119.421 119.070 0.026 0.000 2.679 44 H HA 0.159 4.720 4.556 0.009 0.000 0.369 44 H C -1.674 173.695 175.328 0.069 0.000 1.178 44 H CA -0.612 55.436 56.048 -0.000 0.000 1.419 44 H CB 0.359 30.104 29.762 -0.029 0.000 1.458 44 H HN 0.385 nan 8.280 nan 0.000 0.605 45 P HA 0.083 nan 4.420 nan 0.000 0.293 45 P C -0.506 176.712 177.300 -0.137 0.000 1.304 45 P CA -0.558 62.487 63.100 -0.091 0.000 0.767 45 P CB 0.593 32.055 31.700 -0.397 0.000 1.247 46 F N -4.002 115.845 119.950 -0.172 0.000 3.067 46 F HA -0.207 4.325 4.527 0.008 0.000 0.279 46 F C 0.815 176.507 175.800 -0.179 0.000 0.945 46 F CA -0.106 57.754 58.000 -0.233 0.000 0.948 46 F CB -2.069 36.667 39.000 -0.440 0.000 0.898 46 F HN 0.158 nan 8.300 nan 0.000 0.746 47 L N 0.852 122.035 121.223 -0.066 0.000 2.455 47 L HA 0.435 4.781 4.340 0.009 0.000 0.272 47 L C 1.399 178.199 176.870 -0.117 0.000 1.174 47 L CA 1.201 55.943 54.840 -0.163 0.000 0.869 47 L CB 0.855 42.677 42.059 -0.395 0.000 1.130 47 L HN 0.586 nan 8.230 nan 0.000 0.474 48 G N 3.703 112.416 108.800 -0.146 0.000 2.205 48 G HA2 -0.261 3.705 3.960 0.009 0.000 0.261 48 G HA3 -0.261 3.705 3.960 0.009 0.000 0.261 48 G C 0.111 174.906 174.900 -0.175 0.000 0.980 48 G CA 0.262 45.270 45.100 -0.154 0.000 0.632 48 G HN 0.481 nan 8.290 nan 0.000 0.533 49 L N -0.650 120.498 121.223 -0.126 0.000 2.399 49 L HA 0.624 4.970 4.340 0.009 0.000 0.265 49 L C 0.668 177.436 176.870 -0.171 0.000 1.089 49 L CA -1.128 53.661 54.840 -0.086 0.000 0.802 49 L CB 0.585 42.640 42.059 -0.007 0.000 1.180 49 L HN 0.166 nan 8.230 nan 0.000 0.454 50 W N 0.561 121.797 121.300 -0.106 0.000 2.251 50 W HA 0.557 5.222 4.660 0.009 0.000 0.329 50 W C 0.639 177.104 176.519 -0.090 0.000 1.234 50 W CA 0.233 57.507 57.345 -0.118 0.000 1.228 50 W CB 1.168 30.465 29.460 -0.272 0.000 1.135 50 W HN 0.514 nan 8.180 nan 0.000 0.576 51 G N 0.878 109.809 108.800 0.219 0.000 2.663 51 G HA2 0.592 4.558 3.960 0.009 0.000 0.299 51 G HA3 0.592 4.558 3.960 0.009 0.000 0.299 51 G C -1.706 173.290 174.900 0.160 0.000 1.372 51 G CA -1.218 44.053 45.100 0.285 0.000 0.781 51 G HN 0.387 nan 8.290 nan 0.000 0.491 52 L N 1.451 122.662 121.223 -0.019 0.000 2.453 52 L HA 0.354 4.700 4.340 0.009 0.000 0.261 52 L C -1.767 175.006 176.870 -0.161 0.000 1.179 52 L CA -1.500 53.180 54.840 -0.266 0.000 0.813 52 L CB 1.202 42.881 42.059 -0.634 0.000 1.110 52 L HN 0.255 nan 8.230 nan 0.000 0.466 53 P HA 0.282 nan 4.420 nan 0.000 0.287 53 P C -0.500 176.714 177.300 -0.144 0.000 1.294 53 P CA -0.039 62.988 63.100 -0.122 0.000 0.776 53 P CB 1.391 33.009 31.700 -0.137 0.000 0.889 54 G N 1.089 109.822 108.800 -0.112 0.000 2.706 54 G HA2 0.798 4.764 3.960 0.009 0.000 0.307 54 G HA3 0.798 4.764 3.960 0.009 0.000 0.307 54 G C -0.790 174.035 174.900 -0.125 0.000 1.307 54 G CA -0.429 44.588 45.100 -0.138 0.000 0.790 54 G HN 0.729 nan 8.290 nan 0.000 0.503 55 G N -2.033 106.645 108.800 -0.204 0.000 2.352 55 G HA2 0.471 4.436 3.960 0.009 0.000 0.283 55 G HA3 0.471 4.436 3.960 0.009 0.000 0.283 55 G C -1.620 173.096 174.900 -0.307 0.000 1.308 55 G CA -0.857 44.103 45.100 -0.234 0.000 0.892 55 G HN 0.684 nan 8.290 nan 0.000 0.504 56 F N 0.297 120.244 119.950 -0.005 0.000 2.399 56 F HA 0.660 5.189 4.527 0.004 0.000 0.328 56 F C 1.268 177.067 175.800 -0.001 0.000 1.084 56 F CA -0.590 57.411 58.000 0.002 0.000 1.053 56 F CB 1.244 40.250 39.000 0.010 0.000 1.209 56 F HN 0.284 nan 8.300 nan 0.000 0.502 57 I N 1.706 122.390 120.570 0.189 0.000 2.648 57 I HA -0.006 4.170 4.170 0.009 0.000 0.284 57 I C -0.083 176.094 176.117 0.101 0.000 1.153 57 I CA 0.363 61.727 61.300 0.106 0.000 1.426 57 I CB 0.266 38.318 38.000 0.086 0.000 1.381 57 I HN 0.441 nan 8.210 nan 0.000 0.571 58 D N 6.259 126.695 120.400 0.061 0.000 2.460 58 D HA 0.118 4.764 4.640 0.009 0.000 0.232 58 D C 0.785 177.103 176.300 0.031 0.000 1.079 58 D CA -0.283 53.743 54.000 0.044 0.000 0.864 58 D CB 0.919 41.739 40.800 0.032 0.000 1.048 58 D HN 0.496 nan 8.370 nan 0.000 0.523 59 E N 1.291 121.510 120.200 0.032 0.000 2.333 59 E HA -0.114 4.241 4.350 0.009 0.000 0.198 59 E C 1.147 177.758 176.600 0.019 0.000 1.007 59 E CA 0.825 57.241 56.400 0.027 0.000 0.845 59 E CB 0.311 30.029 29.700 0.029 0.000 0.766 59 E HN 0.440 nan 8.360 nan 0.000 0.507 60 T N 0.365 114.928 114.554 0.016 0.000 2.770 60 T HA -0.121 4.235 4.350 0.009 0.000 0.263 60 T C 2.148 176.853 174.700 0.009 0.000 1.039 60 T CA 1.517 63.623 62.100 0.011 0.000 1.142 60 T CB -0.089 68.785 68.868 0.009 0.000 0.868 60 T HN 0.484 nan 8.240 nan 0.000 0.435 61 C N -0.158 119.147 119.300 0.008 0.000 3.188 61 C HA 0.362 4.827 4.460 0.009 0.000 0.315 61 C C -0.017 174.973 174.990 0.001 0.000 1.285 61 C CA -1.050 57.970 59.018 0.003 0.000 1.729 61 C CB -0.394 27.347 27.740 0.001 0.000 2.257 61 C HN 0.173 nan 8.230 nan 0.000 0.645 62 D N 2.236 122.638 120.400 0.003 0.000 2.313 62 D HA 0.217 4.863 4.640 0.009 0.000 0.239 62 D C 0.512 176.815 176.300 0.005 0.000 1.142 62 D CA 0.184 54.184 54.000 -0.000 0.000 0.847 62 D CB 1.088 41.889 40.800 0.001 0.000 1.082 62 D HN 0.487 nan 8.370 nan 0.000 0.480 63 E N 0.376 120.578 120.200 0.002 0.000 2.385 63 E HA 0.008 4.364 4.350 0.009 0.000 0.194 63 E C 0.387 176.993 176.600 0.010 0.000 1.013 63 E CA 0.256 56.660 56.400 0.007 0.000 0.866 63 E CB 0.406 30.109 29.700 0.006 0.000 0.832 63 E HN 0.447 nan 8.360 nan 0.000 0.500 64 S N -1.613 114.090 115.700 0.005 0.000 2.596 64 S HA 0.274 4.749 4.470 0.009 0.000 0.270 64 S C 0.523 175.124 174.600 0.002 0.000 1.155 64 S CA -0.829 57.378 58.200 0.012 0.000 0.827 64 S CB 0.785 63.994 63.200 0.015 0.000 1.130 64 S HN 0.017 nan 8.310 nan 0.000 0.467 65 L N 0.956 122.196 121.223 0.028 0.000 2.042 65 L HA -0.094 4.251 4.340 0.009 0.000 0.210 65 L C 2.870 179.671 176.870 -0.115 0.000 1.076 65 L CA 2.144 57.000 54.840 0.026 0.000 0.749 65 L CB -0.581 41.573 42.059 0.158 0.000 0.893 65 L HN 0.982 nan 8.230 nan 0.000 0.432 66 E N 0.056 120.192 120.200 -0.108 0.000 2.070 66 E HA -0.304 4.052 4.350 0.009 0.000 0.197 66 E C 2.218 178.695 176.600 -0.205 0.000 1.004 66 E CA 1.651 57.904 56.400 -0.244 0.000 0.805 66 E CB -0.013 29.638 29.700 -0.082 0.000 0.744 66 E HN 0.501 nan 8.360 nan 0.000 0.451 67 Q N -0.453 119.283 119.800 -0.107 0.000 2.084 67 Q HA -0.145 4.201 4.340 0.009 0.000 0.202 67 Q C 2.319 178.263 176.000 -0.093 0.000 0.978 67 Q CA 1.996 57.751 55.803 -0.081 0.000 0.844 67 Q CB -0.107 28.606 28.738 -0.041 0.000 0.898 67 Q HN 0.331 nan 8.270 nan 0.000 0.426 68 T N 0.653 115.154 114.554 -0.088 0.000 2.635 68 T HA -0.180 4.176 4.350 0.009 0.000 0.267 68 T C 1.871 176.494 174.700 -0.129 0.000 1.040 68 T CA 1.506 63.557 62.100 -0.080 0.000 1.156 68 T CB -0.545 68.292 68.868 -0.052 0.000 0.863 68 T HN 0.143 nan 8.240 nan 0.000 0.430 69 V N 1.170 120.949 119.914 -0.224 0.000 2.343 69 V HA -0.094 4.031 4.120 0.009 0.000 0.247 69 V C 2.345 178.309 176.094 -0.217 0.000 1.051 69 V CA 1.500 63.636 62.300 -0.274 0.000 1.036 69 V CB -0.552 30.955 31.823 -0.526 0.000 0.654 69 V HN 0.475 nan 8.190 nan 0.000 0.451 70 L N -0.235 120.865 121.223 -0.205 0.000 2.012 70 L HA -0.215 4.131 4.340 0.009 0.000 0.210 70 L C 2.769 179.580 176.870 -0.100 0.000 1.073 70 L CA 2.373 57.128 54.840 -0.141 0.000 0.748 70 L CB -0.686 41.303 42.059 -0.117 0.000 0.891 70 L HN 0.329 nan 8.230 nan 0.000 0.431 71 R N 0.203 120.652 120.500 -0.085 0.000 2.073 71 R HA -0.168 4.177 4.340 0.009 0.000 0.234 71 R C 2.362 178.626 176.300 -0.059 0.000 1.134 71 R CA 1.208 57.272 56.100 -0.059 0.000 0.952 71 R CB 0.054 30.329 30.300 -0.042 0.000 0.850 71 R HN 0.105 nan 8.270 nan 0.000 0.433 72 K N 0.840 121.197 120.400 -0.072 0.000 2.103 72 K HA -0.142 4.183 4.320 0.009 0.000 0.207 72 K C 2.100 178.653 176.600 -0.078 0.000 1.048 72 K CA 1.185 57.432 56.287 -0.066 0.000 0.930 72 K CB -0.493 31.959 32.500 -0.080 0.000 0.716 72 K HN 0.293 nan 8.250 nan 0.000 0.444 73 L N 0.289 121.453 121.223 -0.099 0.000 2.027 73 L HA -0.153 4.192 4.340 0.009 0.000 0.206 73 L C 2.476 179.295 176.870 -0.084 0.000 1.074 73 L CA 1.249 56.025 54.840 -0.107 0.000 0.745 73 L CB -0.562 41.423 42.059 -0.124 0.000 0.898 73 L HN 0.106 nan 8.230 nan 0.000 0.433 74 A N 0.122 122.901 122.820 -0.068 0.000 1.865 74 A HA -0.265 4.061 4.320 0.009 0.000 0.217 74 A C 2.133 179.692 177.584 -0.041 0.000 1.191 74 A CA 2.024 54.032 52.037 -0.048 0.000 0.623 74 A CB -0.576 18.401 19.000 -0.038 0.000 0.826 74 A HN 0.474 nan 8.150 nan 0.000 0.444 75 E N -0.270 119.907 120.200 -0.038 0.000 2.051 75 E HA -0.182 4.174 4.350 0.009 0.000 0.192 75 E C 1.903 178.483 176.600 -0.033 0.000 0.991 75 E CA 1.517 57.900 56.400 -0.028 0.000 0.799 75 E CB -0.161 29.527 29.700 -0.019 0.000 0.748 75 E HN 0.584 nan 8.360 nan 0.000 0.449 76 K N -0.597 119.776 120.400 -0.045 0.000 2.400 76 K HA 0.080 4.405 4.320 0.009 0.000 0.194 76 K C 1.155 177.719 176.600 -0.059 0.000 1.033 76 K CA 0.768 57.027 56.287 -0.047 0.000 1.021 76 K CB 0.575 33.046 32.500 -0.049 0.000 0.808 76 K HN -0.017 nan 8.250 nan 0.000 0.505 77 T N -1.419 113.093 114.554 -0.070 0.000 3.100 77 T HA 0.197 4.552 4.350 0.009 0.000 0.255 77 T C 0.615 175.269 174.700 -0.077 0.000 0.893 77 T CA 0.463 62.504 62.100 -0.099 0.000 0.882 77 T CB 0.635 69.414 68.868 -0.149 0.000 1.266 77 T HN 0.121 nan 8.240 nan 0.000 0.528 78 A N 0.785 123.573 122.820 -0.054 0.000 3.721 78 A HA -0.177 4.148 4.320 0.009 0.000 0.270 78 A C 0.587 178.152 177.584 -0.032 0.000 1.036 78 A CA 1.223 53.240 52.037 -0.034 0.000 1.102 78 A CB -2.411 16.579 19.000 -0.017 0.000 1.100 78 A HN 0.490 nan 8.150 nan 0.000 0.887 79 V N 0.512 120.395 119.914 -0.052 0.000 2.614 79 V HA 0.390 4.516 4.120 0.009 0.000 0.291 79 V C 0.545 176.621 176.094 -0.030 0.000 1.049 79 V CA 0.406 62.688 62.300 -0.029 0.000 1.038 79 V CB 1.580 33.378 31.823 -0.041 0.000 0.980 79 V HN 0.582 nan 8.190 nan 0.000 0.481 80 V N 7.198 127.108 119.914 -0.006 0.000 2.289 80 V HA 0.306 4.432 4.120 0.009 0.000 0.272 80 V C -2.115 173.981 176.094 0.002 0.000 1.026 80 V CA -1.503 60.790 62.300 -0.011 0.000 0.807 80 V CB 1.298 33.120 31.823 -0.001 0.000 1.044 80 V HN 0.776 nan 8.190 nan 0.000 0.443 81 P HA 0.238 nan 4.420 nan 0.000 0.271 81 P C -2.009 175.295 177.300 0.006 0.000 1.216 81 P CA -1.364 61.722 63.100 -0.024 0.000 0.776 81 P CB 0.918 32.553 31.700 -0.109 0.000 0.881 82 P HA -0.047 nan 4.420 nan 0.000 0.226 82 P C -0.169 177.285 177.300 0.256 0.000 1.153 82 P CA 1.355 64.550 63.100 0.159 0.000 0.777 82 P CB -0.159 31.668 31.700 0.212 0.000 0.794 83 Y N -2.424 117.901 120.300 0.041 0.000 2.713 83 Y HA 0.717 5.272 4.550 0.008 0.000 0.335 83 Y C -1.836 174.094 175.900 0.051 0.000 1.222 83 Y CA -2.139 55.986 58.100 0.042 0.000 1.061 83 Y CB 0.356 38.844 38.460 0.047 0.000 1.314 83 Y HN -0.277 nan 8.280 nan 0.000 0.453 84 I N 1.320 121.892 120.570 0.003 0.000 2.692 84 I HA 0.475 4.650 4.170 0.009 0.000 0.293 84 I C -1.561 174.662 176.117 0.176 0.000 1.200 84 I CA -0.571 60.699 61.300 -0.050 0.000 1.036 84 I CB 2.422 40.385 38.000 -0.061 0.000 1.258 84 I HN 0.821 nan 8.210 nan 0.000 0.421 85 E N 4.749 125.060 120.200 0.186 0.000 2.238 85 E HA 0.404 4.760 4.350 0.009 0.000 0.267 85 E C -1.308 175.358 176.600 0.110 0.000 0.887 85 E CA -0.946 55.570 56.400 0.192 0.000 0.769 85 E CB 1.935 31.735 29.700 0.166 0.000 1.187 85 E HN 0.469 nan 8.360 nan 0.000 0.416 86 Q N 1.942 121.687 119.800 -0.093 0.000 2.311 86 Q HA 0.060 4.405 4.340 0.009 0.000 0.272 86 Q C 0.020 175.883 176.000 -0.229 0.000 1.012 86 Q CA 0.007 55.527 55.803 -0.472 0.000 0.891 86 Q CB 0.755 29.234 28.738 -0.432 0.000 1.201 86 Q HN 0.505 nan 8.270 nan 0.000 0.391 87 L N 4.792 125.869 121.223 -0.243 0.000 2.356 87 L HA 0.272 4.617 4.340 0.009 0.000 0.193 87 L C -0.033 176.775 176.870 -0.104 0.000 1.087 87 L CA 0.991 55.767 54.840 -0.108 0.000 0.817 87 L CB 0.688 42.706 42.059 -0.068 0.000 1.035 87 L HN 0.939 nan 8.230 nan 0.000 0.482 88 C N -3.872 115.346 119.300 -0.136 0.000 3.211 88 C HA 0.664 5.129 4.460 0.009 0.000 0.350 88 C C -0.507 174.421 174.990 -0.104 0.000 1.413 88 C CA -0.565 58.393 59.018 -0.099 0.000 1.203 88 C CB 0.855 28.564 27.740 -0.052 0.000 1.506 88 C HN 0.287 nan 8.230 nan 0.000 0.448 89 T N 1.173 115.689 114.554 -0.064 0.000 2.824 89 T HA 0.698 5.053 4.350 0.009 0.000 0.282 89 T C -0.742 173.948 174.700 -0.017 0.000 0.993 89 T CA -0.368 61.707 62.100 -0.041 0.000 0.967 89 T CB 1.548 70.401 68.868 -0.025 0.000 0.960 89 T HN 0.897 nan 8.240 nan 0.000 0.441 90 V N 2.058 121.963 119.914 -0.016 0.000 2.487 90 V HA 0.871 4.997 4.120 0.009 0.000 0.298 90 V C 0.333 176.419 176.094 -0.014 0.000 1.028 90 V CA -0.711 61.578 62.300 -0.019 0.000 0.860 90 V CB 1.810 33.614 31.823 -0.031 0.000 0.991 90 V HN 1.083 nan 8.190 nan 0.000 0.427 91 G N 3.840 112.628 108.800 -0.019 0.000 2.744 91 G HA2 0.703 4.669 3.960 0.009 0.000 0.286 91 G HA3 0.703 4.669 3.960 0.009 0.000 0.286 91 G C -1.154 173.528 174.900 -0.364 0.000 1.497 91 G CA -0.535 44.556 45.100 -0.015 0.000 1.070 91 G HN 0.919 nan 8.290 nan 0.000 0.539 92 N N -0.018 118.189 118.700 -0.823 0.000 3.179 92 N HA 0.267 5.012 4.740 0.009 0.000 0.250 92 N C 0.177 174.874 175.510 -1.355 0.000 1.507 92 N CA -0.846 51.524 53.050 -1.133 0.000 0.883 92 N CB 0.657 38.858 38.487 -0.475 0.000 1.435 92 N HN 0.219 nan 8.380 nan 0.000 0.532 93 N N -1.468 116.585 118.700 -1.078 0.000 2.322 93 N HA 0.058 4.804 4.740 0.009 0.000 0.194 93 N C 0.079 175.418 175.510 -0.285 0.000 1.126 93 N CA 0.677 53.305 53.050 -0.703 0.000 0.845 93 N CB -0.152 38.091 38.487 -0.407 0.000 0.976 93 N HN 0.593 nan 8.380 nan 0.000 0.475 94 S N 0.073 115.628 115.700 -0.242 0.000 2.575 94 S HA 0.074 4.550 4.470 0.009 0.000 0.230 94 S C 1.719 176.299 174.600 -0.033 0.000 1.062 94 S CA -0.402 57.738 58.200 -0.100 0.000 0.913 94 S CB -0.159 62.992 63.200 -0.081 0.000 0.837 94 S HN 0.378 nan 8.310 nan 0.000 0.487 95 R N 1.080 121.546 120.500 -0.055 0.000 2.148 95 R HA 0.169 4.514 4.340 0.009 0.000 0.223 95 R C -0.128 176.280 176.300 0.181 0.000 1.088 95 R CA 1.256 57.377 56.100 0.034 0.000 0.985 95 R CB -0.337 29.947 30.300 -0.026 0.000 0.880 95 R HN 0.336 nan 8.270 nan 0.000 0.451 96 D N -0.312 120.173 120.400 0.142 0.000 2.620 96 D HA 0.270 4.916 4.640 0.009 0.000 0.252 96 D C -0.051 176.360 176.300 0.183 0.000 1.207 96 D CA -0.366 53.794 54.000 0.267 0.000 0.884 96 D CB 2.108 42.993 40.800 0.140 0.000 1.262 96 D HN 0.114 nan 8.370 nan 0.000 0.552 97 A N 4.176 127.109 122.820 0.187 0.000 2.121 97 A HA -0.107 4.219 4.320 0.009 0.000 0.218 97 A C 1.837 179.472 177.584 0.085 0.000 1.154 97 A CA 0.820 52.906 52.037 0.083 0.000 0.679 97 A CB -0.128 18.876 19.000 0.006 0.000 0.795 97 A HN 0.616 nan 8.150 nan 0.000 0.458 98 R N -0.868 119.711 120.500 0.132 0.000 2.237 98 R HA 0.211 4.556 4.340 0.009 0.000 0.219 98 R C 0.929 177.300 176.300 0.119 0.000 1.080 98 R CA 0.570 56.743 56.100 0.121 0.000 0.995 98 R CB -0.142 30.255 30.300 0.160 0.000 0.875 98 R HN 0.575 nan 8.270 nan 0.000 0.462 99 G N -1.238 107.640 108.800 0.129 0.000 2.361 99 G HA2 -0.067 3.898 3.960 0.009 0.000 0.305 99 G HA3 -0.067 3.898 3.960 0.009 0.000 0.305 99 G C -1.778 173.239 174.900 0.194 0.000 1.367 99 G CA -1.063 44.132 45.100 0.157 0.000 0.951 99 G HN 0.199 nan 8.290 nan 0.000 0.615 100 W N 0.864 122.197 121.300 0.055 0.000 2.409 100 W HA 0.408 5.073 4.660 0.008 0.000 0.338 100 W C 0.827 177.377 176.519 0.052 0.000 1.273 100 W CA 1.874 59.248 57.345 0.049 0.000 1.299 100 W CB 0.706 30.191 29.460 0.043 0.000 1.192 100 W HN 0.842 nan 8.180 nan 0.000 0.565 101 S N 4.435 120.327 115.700 0.319 0.000 2.546 101 S HA 0.656 5.131 4.470 0.009 0.000 0.272 101 S C -1.683 173.017 174.600 0.166 0.000 1.140 101 S CA -0.891 57.431 58.200 0.204 0.000 0.920 101 S CB 1.089 64.317 63.200 0.046 0.000 1.083 101 S HN 0.224 nan 8.310 nan 0.000 0.476 102 V N 3.527 123.549 119.914 0.180 0.000 2.487 102 V HA 0.661 4.786 4.120 0.009 0.000 0.298 102 V C 0.196 176.306 176.094 0.027 0.000 1.028 102 V CA -0.520 61.858 62.300 0.130 0.000 0.860 102 V CB 1.697 33.630 31.823 0.184 0.000 0.991 102 V HN 0.920 nan 8.190 nan 0.000 0.427 103 T N 3.974 118.518 114.554 -0.017 0.000 2.856 103 T HA 0.653 5.008 4.350 0.009 0.000 0.283 103 T C -0.928 173.756 174.700 -0.027 0.000 1.008 103 T CA -0.331 61.739 62.100 -0.051 0.000 0.997 103 T CB 1.539 70.347 68.868 -0.101 0.000 0.992 103 T HN 0.364 nan 8.240 nan 0.000 0.454 104 V N 4.247 124.156 119.914 -0.009 0.000 2.313 104 V HA 0.387 4.513 4.120 0.009 0.000 0.278 104 V C 0.364 176.467 176.094 0.015 0.000 1.017 104 V CA -0.984 61.312 62.300 -0.007 0.000 0.823 104 V CB 0.651 32.513 31.823 0.064 0.000 1.010 104 V HN 1.022 nan 8.190 nan 0.000 0.443 105 C N 6.566 125.814 119.300 -0.087 0.000 2.341 105 C HA 0.747 5.213 4.460 0.009 0.000 0.338 105 C C -0.338 174.560 174.990 -0.154 0.000 1.257 105 C CA -0.469 58.518 59.018 -0.051 0.000 1.883 105 C CB -0.155 27.541 27.740 -0.074 0.000 2.334 105 C HN 0.790 nan 8.230 nan 0.000 0.524 106 Y N 2.192 122.435 120.300 -0.094 0.000 2.621 106 Y HA 0.710 5.266 4.550 0.009 0.000 0.334 106 Y C 0.719 176.552 175.900 -0.112 0.000 1.074 106 Y CA -0.408 57.642 58.100 -0.084 0.000 1.149 106 Y CB 2.180 40.588 38.460 -0.087 0.000 1.302 106 Y HN 0.656 nan 8.280 nan 0.000 0.501 107 T N 0.316 114.912 114.554 0.070 0.000 2.840 107 T HA 0.812 5.168 4.350 0.009 0.000 0.317 107 T C -2.036 172.639 174.700 -0.042 0.000 1.401 107 T CA -0.402 61.682 62.100 -0.026 0.000 1.028 107 T CB 1.213 70.082 68.868 0.003 0.000 1.317 107 T HN 0.947 nan 8.240 nan 0.000 0.495 108 A N 2.195 124.971 122.820 -0.074 0.000 2.582 108 A HA 0.682 5.007 4.320 0.009 0.000 0.297 108 A C -2.034 175.607 177.584 0.094 0.000 1.059 108 A CA -0.658 51.292 52.037 -0.144 0.000 0.705 108 A CB 1.401 20.042 19.000 -0.598 0.000 1.279 108 A HN 0.905 nan 8.150 nan 0.000 0.404 109 L N 3.404 124.782 121.223 0.258 0.000 2.264 109 L HA 0.902 5.247 4.340 0.009 0.000 0.289 109 L C -0.132 176.920 176.870 0.304 0.000 1.044 109 L CA 0.002 55.039 54.840 0.329 0.000 0.807 109 L CB 0.679 42.928 42.059 0.317 0.000 1.192 109 L HN 0.821 nan 8.230 nan 0.000 0.425 110 M N 2.582 122.321 119.600 0.230 0.000 2.520 110 M HA 0.623 5.108 4.480 0.009 0.000 0.283 110 M C -0.405 175.962 176.300 0.111 0.000 1.237 110 M CA -0.703 54.709 55.300 0.188 0.000 0.885 110 M CB 1.878 34.563 32.600 0.141 0.000 1.727 110 M HN 0.488 nan 8.290 nan 0.000 0.468 111 S N 0.614 116.376 115.700 0.102 0.000 2.573 111 S HA 0.201 4.677 4.470 0.009 0.000 0.277 111 S C -0.331 174.274 174.600 0.008 0.000 1.346 111 S CA -0.514 57.728 58.200 0.071 0.000 1.034 111 S CB 0.241 63.495 63.200 0.089 0.000 0.879 111 S HN 0.681 nan 8.310 nan 0.000 0.528 112 Y N 1.737 121.913 120.300 -0.205 0.000 2.788 112 Y HA 0.047 4.604 4.550 0.011 0.000 0.341 112 Y C 0.572 176.382 175.900 -0.150 0.000 1.258 112 Y CA 0.875 58.739 58.100 -0.393 0.000 1.503 112 Y CB 0.357 38.565 38.460 -0.420 0.000 1.325 112 Y HN 0.679 nan 8.280 nan 0.000 0.614 113 Q N 3.853 123.336 119.800 -0.527 0.000 2.289 113 Q HA 0.565 4.910 4.340 0.009 0.000 0.270 113 Q C -1.037 174.691 176.000 -0.453 0.000 1.038 113 Q CA -1.036 54.640 55.803 -0.212 0.000 0.812 113 Q CB 1.999 30.732 28.738 -0.007 0.000 1.300 113 Q HN 0.896 nan 8.270 nan 0.000 0.427 114 A N 1.255 124.004 122.820 -0.119 0.000 2.531 114 A HA 0.290 4.616 4.320 0.009 0.000 0.236 114 A C 0.199 177.790 177.584 0.013 0.000 1.062 114 A CA -0.043 52.008 52.037 0.023 0.000 0.760 114 A CB -0.350 18.730 19.000 0.133 0.000 0.995 114 A HN 0.814 nan 8.150 nan 0.000 0.501 115 C N 2.001 121.320 119.300 0.033 0.000 2.455 115 C HA 0.888 5.354 4.460 0.009 0.000 0.320 115 C C -0.677 174.314 174.990 0.002 0.000 1.226 115 C CA -0.736 58.270 59.018 -0.021 0.000 1.569 115 C CB 0.534 28.189 27.740 -0.141 0.000 2.200 115 C HN 1.067 nan 8.230 nan 0.000 0.491 116 Q N 3.377 123.172 119.800 -0.009 0.000 2.379 116 Q HA 0.685 5.031 4.340 0.009 0.000 0.278 116 Q C -0.709 175.284 176.000 -0.011 0.000 1.068 116 Q CA -0.845 54.959 55.803 0.003 0.000 0.816 116 Q CB 1.909 30.656 28.738 0.014 0.000 1.387 116 Q HN 1.006 nan 8.270 nan 0.000 0.413 117 I N -0.655 119.912 120.570 -0.006 0.000 2.588 117 I HA 0.110 4.286 4.170 0.009 0.000 0.283 117 I C -0.489 175.621 176.117 -0.012 0.000 1.119 117 I CA -0.005 61.286 61.300 -0.015 0.000 1.419 117 I CB 0.545 38.535 38.000 -0.016 0.000 1.394 117 I HN 0.788 nan 8.210 nan 0.000 0.562 118 Q N 6.830 126.621 119.800 -0.016 0.000 2.088 118 Q HA 0.549 4.895 4.340 0.009 0.000 0.270 118 Q C -0.690 175.303 176.000 -0.011 0.000 0.854 118 Q CA -0.123 55.673 55.803 -0.012 0.000 1.104 118 Q CB 1.426 30.157 28.738 -0.012 0.000 1.251 118 Q HN 0.829 nan 8.270 nan 0.000 0.436 119 I N -1.770 118.793 120.570 -0.012 0.000 2.842 119 I HA 0.360 4.536 4.170 0.009 0.000 0.296 119 I C -0.919 175.191 176.117 -0.011 0.000 1.538 119 I CA -0.226 61.069 61.300 -0.009 0.000 0.994 119 I CB 1.546 39.542 38.000 -0.006 0.000 1.372 119 I HN -0.001 nan 8.210 nan 0.000 0.478 120 A N 2.677 125.492 122.820 -0.008 0.000 2.251 120 A HA 0.075 4.400 4.320 0.009 0.000 0.209 120 A C 1.604 179.179 177.584 -0.016 0.000 1.187 120 A CA 0.900 52.929 52.037 -0.014 0.000 0.823 120 A CB -0.576 18.417 19.000 -0.011 0.000 0.846 120 A HN 0.861 nan 8.150 nan 0.000 0.486 121 S N -1.131 114.565 115.700 -0.006 0.000 2.603 121 S HA 0.205 4.681 4.470 0.009 0.000 0.229 121 S C 0.395 174.982 174.600 -0.021 0.000 0.972 121 S CA 0.341 58.541 58.200 0.000 0.000 0.935 121 S CB -0.395 62.824 63.200 0.031 0.000 0.769 121 S HN 0.131 nan 8.310 nan 0.000 0.536 122 V N 1.345 121.237 119.914 -0.038 0.000 2.962 122 V HA 0.599 4.724 4.120 0.009 0.000 0.313 122 V C 0.545 176.590 176.094 -0.081 0.000 1.099 122 V CA -0.092 62.167 62.300 -0.069 0.000 0.971 122 V CB 2.351 34.141 31.823 -0.056 0.000 1.028 122 V HN 0.398 nan 8.190 nan 0.000 0.430 123 S N 0.239 115.863 115.700 -0.126 0.000 2.632 123 S HA 0.343 4.819 4.470 0.009 0.000 0.237 123 S C -0.096 174.443 174.600 -0.101 0.000 1.037 123 S CA -0.119 58.016 58.200 -0.108 0.000 1.009 123 S CB 0.485 63.613 63.200 -0.120 0.000 0.974 123 S HN 0.712 nan 8.310 nan 0.000 0.544 124 D N -0.205 120.109 120.400 -0.144 0.000 2.623 124 D HA 0.595 5.241 4.640 0.009 0.000 0.241 124 D C -1.849 174.474 176.300 0.039 0.000 1.241 124 D CA -0.367 53.614 54.000 -0.032 0.000 0.788 124 D CB 2.351 43.154 40.800 0.005 0.000 1.413 124 D HN 0.092 nan 8.370 nan 0.000 0.429 125 V N 1.282 121.308 119.914 0.186 0.000 2.971 125 V HA 0.852 4.977 4.120 0.009 0.000 0.309 125 V C -1.636 174.609 176.094 0.252 0.000 1.130 125 V CA -0.371 62.066 62.300 0.228 0.000 0.964 125 V CB 1.997 33.839 31.823 0.031 0.000 1.029 125 V HN 0.693 nan 8.190 nan 0.000 0.427 126 K N 4.157 124.678 120.400 0.201 0.000 2.578 126 K HA 0.408 4.733 4.320 0.009 0.000 0.269 126 K C -2.358 174.172 176.600 -0.117 0.000 0.941 126 K CA -0.572 55.694 56.287 -0.035 0.000 0.847 126 K CB 1.577 33.913 32.500 -0.274 0.000 1.397 126 K HN 0.673 nan 8.250 nan 0.000 0.422 127 W N 3.504 124.728 121.300 -0.127 0.000 2.357 127 W HA 0.343 5.009 4.660 0.009 0.000 0.317 127 W C -0.831 175.606 176.519 -0.136 0.000 1.101 127 W CA -0.123 57.196 57.345 -0.044 0.000 1.380 127 W CB 0.542 29.989 29.460 -0.020 0.000 1.266 127 W HN 0.346 nan 8.180 nan 0.000 0.419 128 W N 6.399 127.772 121.300 0.122 0.000 2.338 128 W HA 0.330 4.994 4.660 0.008 0.000 0.307 128 W C -1.774 174.796 176.519 0.086 0.000 1.167 128 W CA -2.155 55.197 57.345 0.011 0.000 1.208 128 W CB 0.370 29.756 29.460 -0.125 0.000 1.228 128 W HN 0.069 nan 8.180 nan 0.000 0.499 129 P HA -0.117 nan 4.420 nan 0.000 0.266 129 P C 0.722 178.154 177.300 0.221 0.000 1.193 129 P CA 0.069 63.282 63.100 0.189 0.000 0.770 129 P CB 0.759 32.527 31.700 0.113 0.000 0.836 130 L N 3.569 124.898 121.223 0.177 0.000 2.156 130 L HA -0.091 4.254 4.340 0.009 0.000 0.208 130 L C 2.125 179.061 176.870 0.110 0.000 1.095 130 L CA 1.889 56.827 54.840 0.163 0.000 0.770 130 L CB -0.918 41.226 42.059 0.143 0.000 0.914 130 L HN 0.399 nan 8.230 nan 0.000 0.439 131 A N -0.993 121.882 122.820 0.091 0.000 2.015 131 A HA -0.165 4.160 4.320 0.009 0.000 0.219 131 A C 1.854 179.477 177.584 0.064 0.000 1.163 131 A CA 1.626 53.701 52.037 0.064 0.000 0.646 131 A CB -0.545 18.486 19.000 0.052 0.000 0.806 131 A HN 0.476 nan 8.150 nan 0.000 0.448 132 D N -0.266 120.195 120.400 0.103 0.000 2.149 132 D HA -0.069 4.577 4.640 0.009 0.000 0.201 132 D C 2.005 178.312 176.300 0.012 0.000 0.972 132 D CA 1.166 55.234 54.000 0.114 0.000 0.835 132 D CB -0.293 40.676 40.800 0.281 0.000 0.966 132 D HN 0.216 nan 8.370 nan 0.000 0.476 133 V N 1.289 121.203 119.914 -0.001 0.000 2.490 133 V HA -0.193 3.932 4.120 0.009 0.000 0.250 133 V C 2.458 178.501 176.094 -0.084 0.000 1.061 133 V CA 0.960 63.186 62.300 -0.123 0.000 1.064 133 V CB -0.493 31.298 31.823 -0.054 0.000 0.670 133 V HN 0.243 nan 8.190 nan 0.000 0.461 134 L N -0.535 120.674 121.223 -0.023 0.000 2.450 134 L HA -0.182 4.164 4.340 0.009 0.000 0.224 134 L C 2.280 179.134 176.870 -0.027 0.000 1.149 134 L CA 1.116 55.947 54.840 -0.015 0.000 0.816 134 L CB -0.375 41.688 42.059 0.007 0.000 0.932 134 L HN 0.359 nan 8.230 nan 0.000 0.449 135 Q N -0.760 119.016 119.800 -0.041 0.000 2.282 135 Q HA 0.249 4.594 4.340 0.009 0.000 0.206 135 Q C 0.005 175.971 176.000 -0.058 0.000 0.878 135 Q CA 0.204 55.987 55.803 -0.033 0.000 0.944 135 Q CB 0.565 29.296 28.738 -0.012 0.000 1.100 135 Q HN 0.340 nan 8.270 nan 0.000 0.509 136 M N 1.079 120.616 119.600 -0.105 0.000 2.598 136 M HA 0.484 4.970 4.480 0.009 0.000 0.317 136 M C -2.293 173.953 176.300 -0.089 0.000 1.179 136 M CA -2.212 53.015 55.300 -0.121 0.000 0.936 136 M CB 1.702 34.146 32.600 -0.260 0.000 1.713 136 M HN -0.164 nan 8.290 nan 0.000 0.460 137 P HA 0.349 nan 4.420 nan 0.000 0.282 137 P C -1.432 175.816 177.300 -0.088 0.000 1.262 137 P CA -0.048 63.016 63.100 -0.060 0.000 0.773 137 P CB 0.500 32.187 31.700 -0.023 0.000 0.879 138 L N 1.981 123.122 121.223 -0.135 0.000 2.352 138 L HA 0.625 4.971 4.340 0.009 0.000 0.269 138 L C 0.908 177.533 176.870 -0.409 0.000 1.034 138 L CA -1.337 53.404 54.840 -0.164 0.000 0.806 138 L CB 1.500 43.508 42.059 -0.085 0.000 1.244 138 L HN 0.381 nan 8.230 nan 0.000 0.447 139 A N 1.603 124.118 122.820 -0.509 0.000 2.483 139 A HA 0.387 4.713 4.320 0.009 0.000 0.238 139 A C 0.247 177.050 177.584 -1.303 0.000 1.070 139 A CA -0.064 51.229 52.037 -1.241 0.000 0.770 139 A CB -0.319 18.253 19.000 -0.713 0.000 1.008 139 A HN 0.621 nan 8.150 nan 0.000 0.497 140 F N -0.286 118.625 119.950 -1.732 0.000 2.976 140 F HA -0.364 4.171 4.527 0.012 0.000 0.231 140 F C 1.406 176.915 175.800 -0.485 0.000 1.102 140 F CA 2.246 59.770 58.000 -0.793 0.000 1.448 140 F CB -0.895 37.771 39.000 -0.556 0.000 0.701 140 F HN 0.713 nan 8.300 nan 0.000 0.507 141 D N -0.773 119.603 120.400 -0.040 0.000 2.491 141 D HA 0.135 4.780 4.640 0.009 0.000 0.228 141 D C 0.886 177.229 176.300 0.071 0.000 1.183 141 D CA 0.266 54.262 54.000 -0.007 0.000 0.827 141 D CB -1.217 39.597 40.800 0.024 0.000 0.989 141 D HN 0.741 nan 8.370 nan 0.000 0.494 142 H N -0.320 118.734 119.070 -0.026 0.000 2.387 142 H HA -0.045 4.517 4.556 0.009 0.000 0.299 142 H C 1.834 177.141 175.328 -0.035 0.000 1.090 142 H CA 0.608 56.638 56.048 -0.030 0.000 1.332 142 H CB 0.409 30.155 29.762 -0.026 0.000 1.386 142 H HN 0.103 nan 8.280 nan 0.000 0.516 143 L N 1.158 122.428 121.223 0.077 0.000 2.012 143 L HA -0.237 4.108 4.340 0.009 0.000 0.210 143 L C 2.350 179.248 176.870 0.045 0.000 1.073 143 L CA 1.561 56.425 54.840 0.040 0.000 0.748 143 L CB -0.388 41.673 42.059 0.003 0.000 0.891 143 L HN 0.260 nan 8.230 nan 0.000 0.431 144 Q N -0.702 119.120 119.800 0.037 0.000 2.096 144 Q HA -0.266 4.080 4.340 0.009 0.000 0.208 144 Q C 2.261 178.286 176.000 0.042 0.000 0.993 144 Q CA 2.355 58.179 55.803 0.034 0.000 0.862 144 Q CB -0.403 28.348 28.738 0.023 0.000 0.915 144 Q HN 0.569 nan 8.270 nan 0.000 0.416 145 L N -0.107 121.143 121.223 0.045 0.000 2.083 145 L HA -0.201 4.144 4.340 0.009 0.000 0.209 145 L C 2.331 179.222 176.870 0.037 0.000 1.083 145 L CA 0.859 55.714 54.840 0.025 0.000 0.752 145 L CB -0.409 41.647 42.059 -0.004 0.000 0.899 145 L HN 0.227 nan 8.230 nan 0.000 0.433 146 I N -0.167 120.433 120.570 0.050 0.000 2.202 146 I HA -0.259 3.916 4.170 0.009 0.000 0.242 146 I C 2.671 178.911 176.117 0.205 0.000 1.091 146 I CA 1.157 62.520 61.300 0.105 0.000 1.368 146 I CB -0.149 37.912 38.000 0.102 0.000 1.058 146 I HN 0.229 nan 8.210 nan 0.000 0.410 147 E N 0.948 121.226 120.200 0.132 0.000 2.110 147 E HA -0.299 4.056 4.350 0.009 0.000 0.193 147 E C 2.091 178.754 176.600 0.105 0.000 0.988 147 E CA 1.551 58.018 56.400 0.112 0.000 0.804 147 E CB -0.193 29.547 29.700 0.067 0.000 0.745 147 E HN 0.433 nan 8.360 nan 0.000 0.458 148 Q N -0.570 119.284 119.800 0.089 0.000 2.050 148 Q HA -0.165 4.181 4.340 0.009 0.000 0.202 148 Q C 2.031 178.098 176.000 0.111 0.000 0.980 148 Q CA 1.889 57.736 55.803 0.074 0.000 0.840 148 Q CB -0.330 28.435 28.738 0.046 0.000 0.898 148 Q HN 0.368 nan 8.270 nan 0.000 0.424 149 A N 0.675 123.598 122.820 0.171 0.000 1.969 149 A HA -0.160 4.165 4.320 0.009 0.000 0.218 149 A C 2.060 179.858 177.584 0.357 0.000 1.169 149 A CA 1.329 53.528 52.037 0.270 0.000 0.635 149 A CB -0.522 18.640 19.000 0.270 0.000 0.810 149 A HN 0.388 nan 8.150 nan 0.000 0.445 150 R N -0.114 120.572 120.500 0.310 0.000 2.090 150 R HA -0.102 4.244 4.340 0.009 0.000 0.228 150 R C 1.873 178.165 176.300 -0.013 0.000 1.110 150 R CA 1.544 57.653 56.100 0.015 0.000 0.973 150 R CB -0.211 30.089 30.300 0.001 0.000 0.869 150 R HN 0.652 nan 8.270 nan 0.000 0.440 151 E N -0.109 120.115 120.200 0.039 0.000 2.150 151 E HA -0.177 4.178 4.350 0.009 0.000 0.193 151 E C 2.003 178.617 176.600 0.024 0.000 0.985 151 E CA 0.567 56.979 56.400 0.020 0.000 0.814 151 E CB -0.048 29.669 29.700 0.027 0.000 0.752 151 E HN 0.250 nan 8.360 nan 0.000 0.466 152 R N 0.814 121.344 120.500 0.051 0.000 2.241 152 R HA -0.087 4.258 4.340 0.009 0.000 0.224 152 R C 2.135 178.462 176.300 0.044 0.000 1.101 152 R CA 0.447 56.580 56.100 0.054 0.000 0.995 152 R CB -0.062 30.286 30.300 0.081 0.000 0.870 152 R HN 0.183 nan 8.270 nan 0.000 0.463 153 L N -0.259 120.980 121.223 0.025 0.000 2.131 153 L HA -0.099 4.246 4.340 0.009 0.000 0.210 153 L C 0.911 177.777 176.870 -0.006 0.000 1.092 153 L CA 0.982 55.825 54.840 0.004 0.000 0.759 153 L CB -0.229 41.791 42.059 -0.065 0.000 0.903 153 L HN 0.146 nan 8.230 nan 0.000 0.435 154 T N 0.000 114.548 114.554 -0.010 0.000 3.816 154 T HA 0.000 4.356 4.350 0.009 0.000 0.228 154 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 154 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 154 T HN 0.000 nan 8.240 nan 0.000 0.658