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 3m3e_1_C DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQANVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSIFSTVV DATA SEQUENCE EAVTYTGLAL E 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.323 176.300 0.038 0.000 1.140 0 M CA 0.000 55.318 55.300 0.030 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 Q N 1.737 121.565 119.800 0.046 0.000 2.361 1 Q HA 0.638 4.978 4.340 0.001 0.000 0.276 1 Q C 0.140 176.173 176.000 0.055 0.000 1.022 1 Q CA 0.895 56.736 55.803 0.063 0.000 0.898 1 Q CB 1.137 29.922 28.738 0.077 0.000 1.246 1 Q HN 0.735 nan 8.270 nan 0.000 0.410 2 G N -0.222 108.612 108.800 0.057 0.000 2.619 2 G HA2 0.647 4.608 3.960 0.001 0.000 0.296 2 G HA3 0.647 4.608 3.960 0.001 0.000 0.296 2 G C -1.523 173.376 174.900 -0.002 0.000 1.334 2 G CA -0.617 44.498 45.100 0.024 0.000 0.934 2 G HN 0.413 nan 8.290 nan 0.000 0.476 3 V N 1.611 121.489 119.914 -0.059 0.000 2.448 3 V HA 0.499 4.620 4.120 0.001 0.000 0.295 3 V C -0.637 175.344 176.094 -0.189 0.000 1.025 3 V CA -1.040 61.154 62.300 -0.175 0.000 0.859 3 V CB 1.634 33.359 31.823 -0.163 0.000 0.988 3 V HN 0.681 nan 8.190 nan 0.000 0.431 4 N N 4.443 123.002 118.700 -0.235 0.000 2.314 4 N HA 0.632 5.373 4.740 0.001 0.000 0.294 4 N C -1.257 174.005 175.510 -0.413 0.000 1.029 4 N CA -0.415 52.467 53.050 -0.280 0.000 0.845 4 N CB 2.871 41.295 38.487 -0.104 0.000 1.321 4 N HN 0.510 nan 8.380 nan 0.000 0.481 5 I N 2.551 122.769 120.570 -0.588 0.000 2.404 5 I HA 0.398 4.569 4.170 0.001 0.000 0.293 5 I C -1.063 174.616 176.117 -0.730 0.000 0.992 5 I CA -0.667 60.339 61.300 -0.490 0.000 1.149 5 I CB 0.920 38.739 38.000 -0.302 0.000 1.315 5 I HN 0.355 nan 8.210 nan 0.000 0.446 6 Y N 3.441 123.695 120.300 -0.077 0.000 2.512 6 Y HA 0.444 4.995 4.550 0.001 0.000 0.348 6 Y C -0.522 175.372 175.900 -0.009 0.000 0.990 6 Y CA -0.991 57.088 58.100 -0.035 0.000 1.033 6 Y CB 1.785 40.228 38.460 -0.028 0.000 1.259 6 Y HN 0.444 nan 8.280 nan 0.000 0.461 7 N N 2.366 121.164 118.700 0.164 0.000 2.491 7 N HA 0.499 5.239 4.740 0.001 0.000 0.274 7 N C -1.789 173.820 175.510 0.165 0.000 1.023 7 N CA -0.475 52.651 53.050 0.127 0.000 0.902 7 N CB 1.297 39.824 38.487 0.067 0.000 1.267 7 N HN 0.319 nan 8.380 nan 0.000 0.503 8 I N 1.318 122.011 120.570 0.206 0.000 2.330 8 I HA 0.354 4.525 4.170 0.001 0.000 0.289 8 I C 0.346 176.652 176.117 0.314 0.000 1.001 8 I CA -0.625 60.830 61.300 0.259 0.000 1.193 8 I CB 0.709 38.913 38.000 0.340 0.000 1.345 8 I HN 0.348 nan 8.210 nan 0.000 0.461 9 S N 4.075 119.910 115.700 0.226 0.000 2.580 9 S HA 0.514 4.985 4.470 0.001 0.000 0.274 9 S C 0.678 175.372 174.600 0.156 0.000 1.329 9 S CA -0.610 57.708 58.200 0.198 0.000 1.036 9 S CB 1.198 64.465 63.200 0.110 0.000 0.919 9 S HN 0.779 nan 8.310 nan 0.000 0.515 10 A N 1.700 124.554 122.820 0.057 0.000 2.566 10 A HA 0.445 4.766 4.320 0.001 0.000 0.245 10 A C 1.501 178.975 177.584 -0.183 0.000 1.056 10 A CA 0.430 52.269 52.037 -0.329 0.000 0.757 10 A CB -1.150 17.669 19.000 -0.301 0.000 0.979 10 A HN 1.802 nan 8.150 nan 0.000 0.508 11 G N 1.717 110.390 108.800 -0.212 0.000 2.175 11 G HA2 -0.120 3.841 3.960 0.001 0.000 0.244 11 G HA3 -0.120 3.841 3.960 0.001 0.000 0.244 11 G C 0.476 175.373 174.900 -0.004 0.000 0.982 11 G CA 1.057 46.110 45.100 -0.077 0.000 0.641 11 G HN 2.242 nan 8.290 nan 0.000 0.527 12 T N -1.560 113.011 114.554 0.029 0.000 2.940 12 T HA 0.848 5.199 4.350 0.001 0.000 0.288 12 T C 0.011 174.775 174.700 0.106 0.000 1.045 12 T CA 0.468 62.605 62.100 0.061 0.000 1.018 12 T CB 2.318 71.227 68.868 0.069 0.000 1.151 12 T HN 1.591 nan 8.240 nan 0.000 0.529 13 S N -0.363 115.384 115.700 0.078 0.000 2.595 13 S HA 0.820 5.291 4.470 0.001 0.000 0.281 13 S C -0.612 174.023 174.600 0.057 0.000 1.117 13 S CA -0.590 57.666 58.200 0.093 0.000 0.873 13 S CB 1.333 64.548 63.200 0.025 0.000 1.108 13 S HN 1.760 nan 8.310 nan 0.000 0.477 14 V N -1.310 118.630 119.914 0.044 0.000 2.789 14 V HA 0.645 4.766 4.120 0.001 0.000 0.311 14 V C -1.392 174.662 176.094 -0.066 0.000 1.073 14 V CA -0.905 61.398 62.300 0.004 0.000 0.921 14 V CB 1.792 33.631 31.823 0.027 0.000 1.009 14 V HN 0.902 nan 8.190 nan 0.000 0.426 15 D N 3.834 124.212 120.400 -0.037 0.000 2.264 15 D HA 0.460 5.101 4.640 0.001 0.000 0.250 15 D C -0.058 176.204 176.300 -0.063 0.000 1.113 15 D CA 0.067 54.041 54.000 -0.044 0.000 0.871 15 D CB 2.141 42.937 40.800 -0.007 0.000 1.167 15 D HN 0.554 nan 8.370 nan 0.000 0.447 16 L N 1.561 122.717 121.223 -0.111 0.000 2.397 16 L HA 0.206 4.547 4.340 0.001 0.000 0.271 16 L C 1.583 178.506 176.870 0.088 0.000 1.148 16 L CA -0.498 54.290 54.840 -0.086 0.000 0.825 16 L CB 1.029 43.016 42.059 -0.120 0.000 1.117 16 L HN 0.450 nan 8.230 nan 0.000 0.456 17 A N 3.017 125.966 122.820 0.217 0.000 1.970 17 A HA 0.273 4.594 4.320 0.001 0.000 0.216 17 A C 1.011 178.649 177.584 0.090 0.000 1.170 17 A CA 1.166 53.282 52.037 0.131 0.000 0.645 17 A CB -0.063 19.006 19.000 0.115 0.000 0.816 17 A HN 0.721 nan 8.150 nan 0.000 0.447 18 A N 0.825 123.708 122.820 0.105 0.000 2.340 18 A HA 0.630 4.951 4.320 0.001 0.000 0.297 18 A C -2.845 174.775 177.584 0.060 0.000 1.195 18 A CA -1.756 50.323 52.037 0.070 0.000 0.769 18 A CB 0.782 19.820 19.000 0.063 0.000 1.163 18 A HN 0.172 nan 8.150 nan 0.000 0.472 19 P HA 0.156 nan 4.420 nan 0.000 0.269 19 P C -0.315 177.015 177.300 0.050 0.000 1.215 19 P CA 0.107 63.232 63.100 0.042 0.000 0.780 19 P CB 0.901 32.627 31.700 0.045 0.000 0.898 20 V N 2.560 122.505 119.914 0.051 0.000 2.406 20 V HA 0.314 4.434 4.120 0.001 0.000 0.272 20 V C 0.983 177.133 176.094 0.094 0.000 1.043 20 V CA 0.357 62.697 62.300 0.067 0.000 0.915 20 V CB 0.756 32.612 31.823 0.055 0.000 0.988 20 V HN 0.738 nan 8.190 nan 0.000 0.466 21 T N 2.843 117.453 114.554 0.092 0.000 2.773 21 T HA 0.344 4.695 4.350 0.001 0.000 0.278 21 T C 0.092 174.849 174.700 0.096 0.000 1.011 21 T CA -0.346 61.810 62.100 0.093 0.000 1.014 21 T CB 1.734 70.646 68.868 0.073 0.000 1.293 21 T HN 0.611 nan 8.240 nan 0.000 0.554 22 T N 1.543 116.145 114.554 0.080 0.000 2.866 22 T HA 0.404 4.755 4.350 0.001 0.000 0.293 22 T C 1.279 176.042 174.700 0.104 0.000 1.005 22 T CA 1.428 63.578 62.100 0.084 0.000 1.162 22 T CB -0.151 68.755 68.868 0.063 0.000 0.968 22 T HN 1.166 nan 8.240 nan 0.000 0.530 23 G N 3.423 112.306 108.800 0.139 0.000 2.194 23 G HA2 -0.178 3.782 3.960 0.001 0.000 0.236 23 G HA3 -0.178 3.782 3.960 0.001 0.000 0.236 23 G C -0.089 174.902 174.900 0.151 0.000 0.987 23 G CA -0.272 44.923 45.100 0.157 0.000 0.635 23 G HN 0.646 nan 8.290 nan 0.000 0.520 24 D N 0.035 120.512 120.400 0.128 0.000 2.388 24 D HA 0.739 5.380 4.640 0.001 0.000 0.254 24 D C 0.706 177.057 176.300 0.086 0.000 1.111 24 D CA 0.079 54.148 54.000 0.116 0.000 0.993 24 D CB 1.264 42.124 40.800 0.100 0.000 1.118 24 D HN 0.324 nan 8.370 nan 0.000 0.502 25 I N 0.221 120.835 120.570 0.073 0.000 2.686 25 I HA 0.366 4.536 4.170 0.001 0.000 0.295 25 I C -0.952 175.179 176.117 0.023 0.000 1.114 25 I CA -1.033 60.240 61.300 -0.046 0.000 1.038 25 I CB 2.556 40.481 38.000 -0.125 0.000 1.238 25 I HN -0.064 nan 8.210 nan 0.000 0.420 26 V N 4.601 124.457 119.914 -0.098 0.000 2.686 26 V HA 0.649 4.769 4.120 0.001 0.000 0.306 26 V C -0.888 175.089 176.094 -0.194 0.000 1.065 26 V CA 0.178 62.397 62.300 -0.136 0.000 0.894 26 V CB 2.366 34.072 31.823 -0.195 0.000 1.004 26 V HN 0.838 nan 8.190 nan 0.000 0.424 27 T N 7.282 121.717 114.554 -0.199 0.000 2.848 27 T HA 0.632 4.982 4.350 0.001 0.000 0.285 27 T C -1.012 173.462 174.700 -0.376 0.000 0.995 27 T CA -0.050 61.892 62.100 -0.264 0.000 0.970 27 T CB 1.143 69.838 68.868 -0.288 0.000 0.976 27 T HN 0.419 nan 8.240 nan 0.000 0.441 28 F N 2.446 122.207 119.950 -0.315 0.000 2.415 28 F HA 0.608 5.136 4.527 0.001 0.000 0.348 28 F C -0.316 175.196 175.800 -0.479 0.000 1.119 28 F CA -1.044 56.810 58.000 -0.243 0.000 1.069 28 F CB 0.804 39.679 39.000 -0.208 0.000 1.124 28 F HN 0.444 nan 8.300 nan 0.000 0.472 29 F N 1.626 121.537 119.950 -0.065 0.000 2.426 29 F HA 0.403 4.931 4.527 0.001 0.000 0.348 29 F C 0.239 175.893 175.800 -0.242 0.000 1.124 29 F CA -0.744 57.169 58.000 -0.145 0.000 1.008 29 F CB 1.871 40.817 39.000 -0.089 0.000 1.139 29 F HN 0.294 nan 8.300 nan 0.000 0.452 30 S N 1.242 116.801 115.700 -0.236 0.000 2.437 30 S HA 0.326 4.797 4.470 0.001 0.000 0.305 30 S C 0.522 175.060 174.600 -0.103 0.000 1.109 30 S CA -0.584 57.435 58.200 -0.301 0.000 1.099 30 S CB 0.819 63.590 63.200 -0.714 0.000 1.004 30 S HN 0.661 nan 8.310 nan 0.000 0.475 31 S N 3.275 118.950 115.700 -0.041 0.000 2.763 31 S HA 0.616 5.087 4.470 0.001 0.000 0.237 31 S C 0.283 174.885 174.600 0.003 0.000 0.966 31 S CA -0.091 58.106 58.200 -0.004 0.000 1.017 31 S CB -0.478 62.725 63.200 0.004 0.000 0.780 31 S HN 1.128 nan 8.310 nan 0.000 0.476 32 A N 0.819 123.640 122.820 0.001 0.000 2.608 32 A HA 0.686 5.007 4.320 0.001 0.000 0.292 32 A C -1.721 175.883 177.584 0.034 0.000 1.066 32 A CA -0.673 51.375 52.037 0.019 0.000 0.676 32 A CB 1.203 20.222 19.000 0.031 0.000 1.277 32 A HN 0.464 nan 8.150 nan 0.000 0.413 33 L N 1.978 123.200 121.223 -0.002 0.000 2.504 33 L HA 0.469 4.810 4.340 0.001 0.000 0.265 33 L C -1.331 175.480 176.870 -0.097 0.000 0.975 33 L CA -0.162 54.643 54.840 -0.060 0.000 0.864 33 L CB 0.913 42.920 42.059 -0.087 0.000 1.212 33 L HN 0.893 nan 8.230 nan 0.000 0.416 34 N N 6.015 124.636 118.700 -0.132 0.000 3.114 34 N HA 0.261 5.002 4.740 0.001 0.000 0.289 34 N C 0.974 176.385 175.510 -0.164 0.000 1.519 34 N CA -0.342 52.637 53.050 -0.118 0.000 1.026 34 N CB 0.937 39.374 38.487 -0.084 0.000 1.306 34 N HN 0.542 nan 8.380 nan 0.000 0.495 35 L N 0.207 121.327 121.223 -0.172 0.000 2.622 35 L HA 0.003 4.344 4.340 0.001 0.000 0.233 35 L C 1.078 177.889 176.870 -0.099 0.000 1.156 35 L CA 0.604 55.345 54.840 -0.165 0.000 0.866 35 L CB -0.144 41.828 42.059 -0.145 0.000 0.980 35 L HN 0.500 nan 8.230 nan 0.000 0.448 36 N N -0.140 118.511 118.700 -0.081 0.000 2.250 36 N HA 0.135 4.875 4.740 0.001 0.000 0.190 36 N C 0.963 176.441 175.510 -0.053 0.000 1.116 36 N CA 0.234 53.251 53.050 -0.055 0.000 0.881 36 N CB 0.451 38.913 38.487 -0.041 0.000 1.006 36 N HN 0.164 nan 8.380 nan 0.000 0.491 37 A N 1.084 123.864 122.820 -0.067 0.000 2.532 37 A HA 0.361 4.682 4.320 0.001 0.000 0.248 37 A C 1.173 178.727 177.584 -0.050 0.000 1.118 37 A CA 0.525 52.528 52.037 -0.058 0.000 0.805 37 A CB -0.475 18.481 19.000 -0.073 0.000 1.068 37 A HN 0.212 nan 8.150 nan 0.000 0.518 38 G N -1.418 107.356 108.800 -0.042 0.000 2.683 38 G HA2 0.550 4.511 3.960 0.001 0.000 0.260 38 G HA3 0.550 4.511 3.960 0.001 0.000 0.260 38 G C 0.463 175.339 174.900 -0.040 0.000 1.238 38 G CA 0.090 45.169 45.100 -0.036 0.000 0.934 38 G HN 1.637 nan 8.290 nan 0.000 0.534 39 A N -0.850 121.950 122.820 -0.034 0.000 2.407 39 A HA 0.628 4.948 4.320 0.001 0.000 0.248 39 A C 1.035 178.596 177.584 -0.038 0.000 1.082 39 A CA 0.349 52.365 52.037 -0.035 0.000 0.785 39 A CB 0.087 19.070 19.000 -0.029 0.000 1.020 39 A HN 1.310 nan 8.150 nan 0.000 0.489 40 G N -0.246 108.529 108.800 -0.042 0.000 2.621 40 G HA2 0.400 4.361 3.960 0.001 0.000 0.271 40 G HA3 0.400 4.361 3.960 0.001 0.000 0.271 40 G C 0.185 175.062 174.900 -0.038 0.000 1.236 40 G CA -0.141 44.933 45.100 -0.044 0.000 0.958 40 G HN 1.035 nan 8.290 nan 0.000 0.512 41 N N -0.398 118.280 118.700 -0.036 0.000 2.644 41 N HA 0.237 4.978 4.740 0.001 0.000 0.313 41 N C -1.664 173.827 175.510 -0.031 0.000 1.863 41 N CA -0.896 52.137 53.050 -0.030 0.000 0.918 41 N CB 1.534 40.008 38.487 -0.022 0.000 1.320 41 N HN 0.349 nan 8.380 nan 0.000 0.490 42 P HA 0.141 nan 4.420 nan 0.000 0.257 42 P C -0.658 176.604 177.300 -0.063 0.000 1.241 42 P CA 0.004 63.072 63.100 -0.055 0.000 0.816 42 P CB 0.304 31.964 31.700 -0.067 0.000 1.150 43 N N 1.348 120.012 118.700 -0.060 0.000 2.472 43 N HA 0.093 4.834 4.740 0.001 0.000 0.277 43 N C 0.798 176.279 175.510 -0.049 0.000 1.081 43 N CA -0.269 52.743 53.050 -0.063 0.000 0.973 43 N CB 1.056 39.509 38.487 -0.058 0.000 1.105 43 N HN 0.044 nan 8.380 nan 0.000 0.470 44 N N 0.411 119.079 118.700 -0.052 0.000 2.251 44 N HA -0.010 4.731 4.740 0.001 0.000 0.181 44 N C -0.271 175.199 175.510 -0.068 0.000 1.019 44 N CA 1.060 54.069 53.050 -0.068 0.000 0.862 44 N CB 0.434 38.864 38.487 -0.096 0.000 0.992 44 N HN 0.450 nan 8.380 nan 0.000 0.429 45 T N 0.096 114.628 114.554 -0.037 0.000 3.097 45 T HA 0.269 4.620 4.350 0.001 0.000 0.332 45 T C -0.646 174.123 174.700 0.115 0.000 1.269 45 T CA -0.759 61.355 62.100 0.022 0.000 1.076 45 T CB 2.361 71.148 68.868 -0.135 0.000 1.209 45 T HN 0.132 nan 8.240 nan 0.000 0.474 46 T N 0.991 115.612 114.554 0.112 0.000 2.907 46 T HA 0.861 5.212 4.350 0.001 0.000 0.292 46 T C -1.027 173.723 174.700 0.082 0.000 1.043 46 T CA -0.923 61.182 62.100 0.009 0.000 1.003 46 T CB 1.074 69.925 68.868 -0.027 0.000 1.084 46 T HN 0.435 nan 8.240 nan 0.000 0.483 47 L N 2.536 123.699 121.223 -0.099 0.000 2.385 47 L HA 0.607 4.948 4.340 0.001 0.000 0.273 47 L C -0.570 176.174 176.870 -0.210 0.000 0.990 47 L CA -0.998 53.686 54.840 -0.260 0.000 0.821 47 L CB 1.880 43.566 42.059 -0.621 0.000 1.279 47 L HN 0.719 nan 8.230 nan 0.000 0.412 48 N N 4.434 123.065 118.700 -0.114 0.000 2.225 48 N HA 0.585 5.325 4.740 0.001 0.000 0.298 48 N C -1.396 173.936 175.510 -0.296 0.000 1.076 48 N CA -0.636 52.276 53.050 -0.230 0.000 0.792 48 N CB 3.079 41.337 38.487 -0.382 0.000 1.498 48 N HN 0.371 nan 8.380 nan 0.000 0.474 49 L N 2.124 123.124 121.223 -0.371 0.000 2.305 49 L HA 0.547 4.888 4.340 0.001 0.000 0.284 49 L C -0.871 175.786 176.870 -0.355 0.000 1.013 49 L CA -0.573 54.130 54.840 -0.229 0.000 0.819 49 L CB 0.426 42.372 42.059 -0.188 0.000 1.227 49 L HN 0.372 nan 8.230 nan 0.000 0.417 50 F N 1.333 121.268 119.950 -0.024 0.000 2.492 50 F HA 0.678 5.206 4.527 0.001 0.000 0.327 50 F C 0.752 176.537 175.800 -0.026 0.000 1.079 50 F CA -0.585 57.372 58.000 -0.073 0.000 0.967 50 F CB 1.806 40.713 39.000 -0.155 0.000 1.169 50 F HN 0.489 nan 8.300 nan 0.000 0.472 51 A N 1.354 124.289 122.820 0.190 0.000 2.257 51 A HA 0.258 4.579 4.320 0.001 0.000 0.289 51 A C 1.321 178.958 177.584 0.089 0.000 1.095 51 A CA -0.380 51.731 52.037 0.123 0.000 0.836 51 A CB 0.418 19.483 19.000 0.108 0.000 1.111 51 A HN 0.953 nan 8.150 nan 0.000 0.497 52 E N 0.202 120.434 120.200 0.054 0.000 2.153 52 E HA -0.233 4.117 4.350 0.001 0.000 0.194 52 E C 1.064 177.664 176.600 -0.000 0.000 0.988 52 E CA 1.604 58.016 56.400 0.020 0.000 0.811 52 E CB -0.142 29.569 29.700 0.018 0.000 0.746 52 E HN 0.773 nan 8.360 nan 0.000 0.466 53 N N -0.460 118.248 118.700 0.013 0.000 2.521 53 N HA -0.012 4.728 4.740 0.001 0.000 0.188 53 N C 1.095 176.593 175.510 -0.019 0.000 1.146 53 N CA 1.080 54.130 53.050 -0.001 0.000 0.893 53 N CB 0.257 38.753 38.487 0.014 0.000 0.975 53 N HN 0.246 nan 8.380 nan 0.000 0.451 54 G N -1.684 107.098 108.800 -0.029 0.000 2.175 54 G HA2 -0.206 3.755 3.960 0.001 0.000 0.244 54 G HA3 -0.206 3.755 3.960 0.001 0.000 0.244 54 G C 0.248 175.152 174.900 0.007 0.000 0.982 54 G CA 0.127 45.171 45.100 -0.093 0.000 0.641 54 G HN 0.825 nan 8.290 nan 0.000 0.527 55 A N -0.249 122.618 122.820 0.079 0.000 2.462 55 A HA 0.576 4.897 4.320 0.001 0.000 0.243 55 A C -0.014 177.683 177.584 0.187 0.000 1.076 55 A CA -0.024 52.091 52.037 0.130 0.000 0.773 55 A CB 0.149 19.216 19.000 0.112 0.000 1.010 55 A HN 0.683 nan 8.150 nan 0.000 0.493 56 Y N 2.990 123.365 120.300 0.126 0.000 2.613 56 Y HA 0.161 4.711 4.550 0.001 0.000 0.354 56 Y C 1.022 176.956 175.900 0.057 0.000 1.063 56 Y CA -0.186 57.928 58.100 0.023 0.000 1.384 56 Y CB 0.486 38.956 38.460 0.017 0.000 1.199 56 Y HN 0.618 nan 8.280 nan 0.000 0.517 57 L N 2.777 124.079 121.223 0.132 0.000 2.056 57 L HA -0.062 4.279 4.340 0.001 0.000 0.207 57 L C 0.064 177.046 176.870 0.187 0.000 1.078 57 L CA 1.184 56.150 54.840 0.209 0.000 0.749 57 L CB -0.284 41.896 42.059 0.202 0.000 0.901 57 L HN 0.488 nan 8.230 nan 0.000 0.433 58 L N -1.710 119.496 121.223 -0.030 0.000 2.516 58 L HA 0.369 4.709 4.340 0.001 0.000 0.267 58 L C -1.367 175.468 176.870 -0.057 0.000 0.957 58 L CA -0.537 54.211 54.840 -0.153 0.000 0.860 58 L CB 1.353 43.087 42.059 -0.541 0.000 1.265 58 L HN 0.113 nan 8.230 nan 0.000 0.403 59 H N 5.134 124.144 119.070 -0.100 0.000 2.539 59 H HA 0.693 5.249 4.556 0.001 0.000 0.332 59 H C -1.290 173.861 175.328 -0.295 0.000 1.031 59 H CA -0.434 55.553 56.048 -0.102 0.000 1.206 59 H CB 1.062 30.824 29.762 0.000 0.000 1.446 59 H HN 0.600 nan 8.280 nan 0.000 0.496 60 I N 4.786 124.927 120.570 -0.714 0.000 2.354 60 I HA 0.481 4.652 4.170 0.001 0.000 0.286 60 I C -0.421 175.094 176.117 -1.003 0.000 1.007 60 I CA -0.774 59.990 61.300 -0.892 0.000 1.167 60 I CB 1.443 39.069 38.000 -0.623 0.000 1.320 60 I HN 0.686 nan 8.210 nan 0.000 0.458 61 A N 7.096 129.280 122.820 -1.060 0.000 2.291 61 A HA 0.726 5.047 4.320 0.001 0.000 0.311 61 A C -0.967 176.225 177.584 -0.655 0.000 1.224 61 A CA -0.338 51.264 52.037 -0.726 0.000 0.821 61 A CB 0.278 18.945 19.000 -0.555 0.000 1.172 61 A HN 0.535 nan 8.150 nan 0.000 0.494 62 F N 2.110 121.864 119.950 -0.326 0.000 2.404 62 F HA 0.465 4.993 4.527 0.001 0.000 0.358 62 F C 0.976 176.653 175.800 -0.205 0.000 1.120 62 F CA 0.118 57.966 58.000 -0.252 0.000 1.144 62 F CB 1.325 40.165 39.000 -0.266 0.000 1.133 62 F HN 0.487 nan 8.300 nan 0.000 0.495 63 R N 4.783 125.265 120.500 -0.031 0.000 2.388 63 R HA 0.385 4.726 4.340 0.001 0.000 0.314 63 R C 0.420 176.706 176.300 -0.024 0.000 0.959 63 R CA -0.554 55.518 56.100 -0.047 0.000 0.851 63 R CB 1.592 31.843 30.300 -0.083 0.000 1.168 63 R HN 0.749 nan 8.270 nan 0.000 0.472 64 L N 2.079 123.283 121.223 -0.031 0.000 2.044 64 L HA -0.224 4.117 4.340 0.001 0.000 0.205 64 L C 2.678 179.534 176.870 -0.024 0.000 1.075 64 L CA 1.069 55.892 54.840 -0.028 0.000 0.747 64 L CB -0.328 41.702 42.059 -0.048 0.000 0.903 64 L HN 0.642 nan 8.230 nan 0.000 0.435 65 Q N 1.000 120.782 119.800 -0.030 0.000 2.135 65 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 65 Q C 1.823 177.809 176.000 -0.023 0.000 0.981 65 Q CA 2.154 57.941 55.803 -0.026 0.000 0.856 65 Q CB -0.560 28.161 28.738 -0.028 0.000 0.902 65 Q HN 0.442 nan 8.270 nan 0.000 0.425 66 A N 0.930 123.733 122.820 -0.028 0.000 2.275 66 A HA 0.061 4.381 4.320 0.001 0.000 0.212 66 A C 0.581 178.154 177.584 -0.018 0.000 1.201 66 A CA 0.343 52.364 52.037 -0.027 0.000 0.843 66 A CB -0.520 18.456 19.000 -0.040 0.000 0.873 66 A HN 0.531 nan 8.150 nan 0.000 0.492 67 N N -0.777 117.916 118.700 -0.011 0.000 2.666 67 N HA -0.155 4.586 4.740 0.001 0.000 0.274 67 N C -0.687 174.828 175.510 0.007 0.000 1.043 67 N CA 1.064 54.118 53.050 0.007 0.000 0.782 67 N CB -1.291 37.203 38.487 0.012 0.000 0.912 67 N HN 0.729 nan 8.380 nan 0.000 0.556 68 V N 1.933 121.842 119.914 -0.009 0.000 3.225 68 V HA 0.624 4.744 4.120 0.001 0.000 0.293 68 V C -1.062 174.975 176.094 -0.095 0.000 1.405 68 V CA -0.961 61.322 62.300 -0.028 0.000 1.038 68 V CB 1.918 33.718 31.823 -0.038 0.000 1.123 68 V HN 0.217 nan 8.190 nan 0.000 0.447 69 I N 4.989 125.468 120.570 -0.152 0.000 2.436 69 I HA 0.503 4.674 4.170 0.001 0.000 0.289 69 I C -0.953 174.862 176.117 -0.504 0.000 1.010 69 I CA -0.596 60.447 61.300 -0.429 0.000 1.098 69 I CB 1.788 39.462 38.000 -0.545 0.000 1.266 69 I HN 0.380 nan 8.210 nan 0.000 0.434 70 I N 6.222 126.412 120.570 -0.633 0.000 2.428 70 I HA 0.389 4.559 4.170 0.001 0.000 0.296 70 I C -0.675 174.969 176.117 -0.788 0.000 0.985 70 I CA -0.067 60.940 61.300 -0.488 0.000 1.260 70 I CB 0.903 38.703 38.000 -0.334 0.000 1.389 70 I HN 0.219 nan 8.210 nan 0.000 0.484 71 F N 5.143 124.971 119.950 -0.203 0.000 2.518 71 F HA 0.575 5.103 4.527 0.001 0.000 0.323 71 F C 0.222 175.975 175.800 -0.079 0.000 1.129 71 F CA -0.558 57.281 58.000 -0.267 0.000 0.920 71 F CB 1.433 40.258 39.000 -0.291 0.000 1.160 71 F HN 0.382 nan 8.300 nan 0.000 0.440 72 N N 0.256 119.002 118.700 0.076 0.000 3.106 72 N HA 0.637 5.378 4.740 0.001 0.000 0.253 72 N C -1.570 174.184 175.510 0.407 0.000 1.506 72 N CA -0.535 52.698 53.050 0.305 0.000 0.876 72 N CB 2.341 40.941 38.487 0.188 0.000 1.452 72 N HN 0.458 nan 8.380 nan 0.000 0.542 73 S N -0.251 115.753 115.700 0.508 0.000 2.685 73 S HA 0.740 5.211 4.470 0.001 0.000 0.282 73 S C -1.364 173.423 174.600 0.313 0.000 1.159 73 S CA -0.677 57.785 58.200 0.437 0.000 0.833 73 S CB 2.512 65.964 63.200 0.419 0.000 1.151 73 S HN 0.565 nan 8.310 nan 0.000 0.485 74 R N 1.011 121.607 120.500 0.160 0.000 2.764 74 R HA 0.161 4.501 4.340 0.001 0.000 0.250 74 R C -1.647 174.664 176.300 0.019 0.000 1.122 74 R CA -0.485 55.565 56.100 -0.083 0.000 1.022 74 R CB 0.876 30.729 30.300 -0.745 0.000 1.266 74 R HN 0.631 nan 8.270 nan 0.000 0.454 75 Q N 4.275 124.068 119.800 -0.012 0.000 2.417 75 Q HA 0.138 4.479 4.340 0.001 0.000 0.241 75 Q C -1.561 174.440 176.000 0.001 0.000 1.008 75 Q CA -1.424 54.389 55.803 0.017 0.000 0.901 75 Q CB 0.861 29.603 28.738 0.006 0.000 1.259 75 Q HN 0.464 nan 8.270 nan 0.000 0.489 76 P HA -0.212 nan 4.420 nan 0.000 0.217 76 P C 0.053 177.339 177.300 -0.023 0.000 1.151 76 P CA 1.698 64.799 63.100 0.002 0.000 0.849 76 P CB 0.410 32.108 31.700 -0.004 0.000 0.787 77 D N -1.705 118.676 120.400 -0.032 0.000 2.474 77 D HA 0.146 4.787 4.640 0.001 0.000 0.213 77 D C 1.338 177.601 176.300 -0.061 0.000 1.120 77 D CA 0.118 54.092 54.000 -0.042 0.000 0.836 77 D CB 0.571 41.355 40.800 -0.027 0.000 1.019 77 D HN 0.120 nan 8.370 nan 0.000 0.507 78 G N 2.121 110.879 108.800 -0.070 0.000 2.588 78 G HA2 0.380 4.341 3.960 0.001 0.000 0.281 78 G HA3 0.380 4.341 3.960 0.001 0.000 0.281 78 G C -2.380 172.434 174.900 -0.143 0.000 1.236 78 G CA -0.719 44.335 45.100 -0.077 0.000 0.969 78 G HN -0.108 nan 8.290 nan 0.000 0.504 79 P HA 0.151 nan 4.420 nan 0.000 0.279 79 P C -0.702 176.533 177.300 -0.109 0.000 1.252 79 P CA -0.729 62.309 63.100 -0.103 0.000 0.811 79 P CB 1.005 32.700 31.700 -0.008 0.000 1.035 80 W N 1.039 122.312 121.300 -0.044 0.000 2.231 80 W HA 0.041 4.702 4.660 0.002 0.000 0.341 80 W C 1.065 177.579 176.519 -0.009 0.000 1.298 80 W CA -0.144 57.165 57.345 -0.060 0.000 1.266 80 W CB -0.145 29.256 29.460 -0.099 0.000 1.172 80 W HN 0.228 nan 8.180 nan 0.000 0.568 81 L N 1.958 123.361 121.223 0.299 0.000 2.977 81 L HA 0.331 4.672 4.340 0.001 0.000 0.175 81 L C 0.190 177.174 176.870 0.191 0.000 1.360 81 L CA -1.159 53.801 54.840 0.200 0.000 1.392 81 L CB -0.690 41.476 42.059 0.178 0.000 2.342 81 L HN -0.044 nan 8.230 nan 0.000 0.524 82 V N 0.917 120.921 119.914 0.150 0.000 2.421 82 V HA 0.017 4.138 4.120 0.001 0.000 0.271 82 V C 0.261 176.452 176.094 0.161 0.000 1.031 82 V CA -0.065 62.308 62.300 0.122 0.000 1.032 82 V CB -0.032 31.836 31.823 0.076 0.000 1.009 82 V HN 0.502 nan 8.190 nan 0.000 0.477 83 E N 3.872 124.150 120.200 0.130 0.000 2.398 83 E HA 0.222 4.573 4.350 0.001 0.000 0.263 83 E C -0.413 176.285 176.600 0.162 0.000 1.046 83 E CA -0.325 56.156 56.400 0.136 0.000 0.908 83 E CB 0.586 30.314 29.700 0.046 0.000 0.963 83 E HN 0.537 nan 8.360 nan 0.000 0.431 84 Q N 2.426 122.372 119.800 0.245 0.000 2.337 84 Q HA 0.397 4.737 4.340 0.001 0.000 0.270 84 Q C -0.667 175.508 176.000 0.291 0.000 1.043 84 Q CA -0.494 55.458 55.803 0.249 0.000 0.794 84 Q CB 2.052 30.991 28.738 0.335 0.000 1.281 84 Q HN 0.457 nan 8.270 nan 0.000 0.446 85 R N 0.469 121.085 120.500 0.194 0.000 2.807 85 R HA 0.790 5.131 4.340 0.001 0.000 0.276 85 R C -0.692 175.710 176.300 0.170 0.000 0.979 85 R CA -1.039 55.167 56.100 0.176 0.000 0.928 85 R CB 1.626 31.962 30.300 0.060 0.000 1.191 85 R HN 0.250 nan 8.270 nan 0.000 0.471 86 V N 0.890 120.915 119.914 0.184 0.000 2.531 86 V HA 0.252 4.373 4.120 0.001 0.000 0.301 86 V C 0.010 176.150 176.094 0.077 0.000 1.034 86 V CA -0.685 61.700 62.300 0.142 0.000 0.865 86 V CB 1.907 33.863 31.823 0.221 0.000 0.995 86 V HN 0.832 nan 8.190 nan 0.000 0.424 87 S N 3.668 119.401 115.700 0.056 0.000 2.562 87 S HA 0.429 4.899 4.470 0.001 0.000 0.275 87 S C -0.336 174.294 174.600 0.051 0.000 1.281 87 S CA -0.031 58.193 58.200 0.041 0.000 1.045 87 S CB 0.272 63.491 63.200 0.031 0.000 0.962 87 S HN 1.016 nan 8.310 nan 0.000 0.503 88 D N 2.547 122.977 120.400 0.051 0.000 4.736 88 D HA -0.129 4.512 4.640 0.001 0.000 0.234 88 D C 0.582 176.949 176.300 0.113 0.000 1.210 88 D CA 0.306 54.347 54.000 0.068 0.000 1.126 88 D CB -0.626 40.210 40.800 0.060 0.000 0.669 88 D HN 0.302 nan 8.370 nan 0.000 0.319 89 V N 4.047 124.045 119.914 0.141 0.000 2.283 89 V HA -0.172 3.948 4.120 0.001 0.000 0.243 89 V C 2.684 178.990 176.094 0.353 0.000 1.039 89 V CA 2.447 64.906 62.300 0.265 0.000 1.016 89 V CB -0.736 31.225 31.823 0.230 0.000 0.650 89 V HN 0.743 nan 8.190 nan 0.000 0.449 90 A N 0.798 123.744 122.820 0.211 0.000 1.892 90 A HA -0.345 3.976 4.320 0.001 0.000 0.218 90 A C 2.205 179.930 177.584 0.234 0.000 1.188 90 A CA 2.365 54.521 52.037 0.199 0.000 0.631 90 A CB -1.020 18.035 19.000 0.091 0.000 0.822 90 A HN 0.616 nan 8.150 nan 0.000 0.447 91 N N -0.384 118.411 118.700 0.158 0.000 2.094 91 N HA -0.229 4.512 4.740 0.001 0.000 0.191 91 N C 1.580 177.155 175.510 0.108 0.000 1.023 91 N CA 1.890 55.009 53.050 0.114 0.000 0.857 91 N CB -0.267 38.266 38.487 0.078 0.000 1.013 91 N HN 0.506 nan 8.380 nan 0.000 0.426 92 Q N -0.491 119.370 119.800 0.102 0.000 2.226 92 Q HA -0.084 4.257 4.340 0.001 0.000 0.204 92 Q C 1.224 177.131 176.000 -0.156 0.000 0.975 92 Q CA 0.987 56.757 55.803 -0.055 0.000 0.866 92 Q CB -0.465 28.188 28.738 -0.142 0.000 0.915 92 Q HN 0.529 nan 8.270 nan 0.000 0.440 93 F N 0.417 120.414 119.950 0.078 0.000 2.727 93 F HA 0.355 4.883 4.527 0.001 0.000 0.302 93 F C 1.098 176.926 175.800 0.047 0.000 1.097 93 F CA -0.488 57.551 58.000 0.065 0.000 1.330 93 F CB -0.199 38.837 39.000 0.060 0.000 1.084 93 F HN -0.174 nan 8.300 nan 0.000 0.578 94 A N 0.432 123.362 122.820 0.184 0.000 2.613 94 A HA 0.306 4.627 4.320 0.001 0.000 0.230 94 A C 1.758 179.400 177.584 0.097 0.000 1.051 94 A CA 1.099 53.208 52.037 0.119 0.000 0.754 94 A CB -0.742 18.307 19.000 0.081 0.000 0.979 94 A HN 1.038 nan 8.150 nan 0.000 0.510 95 G N 0.442 109.290 108.800 0.079 0.000 2.267 95 G HA2 -0.241 3.719 3.960 0.001 0.000 0.257 95 G HA3 -0.241 3.719 3.960 0.001 0.000 0.257 95 G C 0.144 175.085 174.900 0.068 0.000 0.998 95 G CA 0.554 45.692 45.100 0.063 0.000 0.620 95 G HN 1.146 nan 8.290 nan 0.000 0.529 96 I N 2.010 122.634 120.570 0.091 0.000 2.439 96 I HA 0.420 4.591 4.170 0.001 0.000 0.285 96 I C -1.208 174.959 176.117 0.084 0.000 1.021 96 I CA -0.942 60.410 61.300 0.087 0.000 1.091 96 I CB 1.816 39.877 38.000 0.102 0.000 1.242 96 I HN 0.010 nan 8.210 nan 0.000 0.439 97 D N 3.819 124.252 120.400 0.055 0.000 2.272 97 D HA 0.560 5.201 4.640 0.001 0.000 0.247 97 D C 1.022 177.338 176.300 0.027 0.000 0.990 97 D CA -0.133 53.888 54.000 0.034 0.000 0.931 97 D CB 1.535 42.349 40.800 0.023 0.000 1.195 97 D HN 0.765 nan 8.370 nan 0.000 0.477 98 G N 0.271 109.078 108.800 0.012 0.000 2.175 98 G HA2 -0.306 3.654 3.960 0.001 0.000 0.265 98 G HA3 -0.306 3.654 3.960 0.001 0.000 0.265 98 G C 0.051 174.961 174.900 0.015 0.000 0.979 98 G CA 1.230 46.336 45.100 0.010 0.000 0.663 98 G HN 0.851 nan 8.290 nan 0.000 0.533 99 K N -2.616 117.798 120.400 0.023 0.000 2.711 99 K HA 0.815 5.136 4.320 0.001 0.000 0.294 99 K C -0.774 175.853 176.600 0.044 0.000 1.037 99 K CA -0.543 55.757 56.287 0.022 0.000 0.858 99 K CB 0.734 33.256 32.500 0.038 0.000 1.521 99 K HN 1.705 nan 8.250 nan 0.000 0.386 100 A N 1.000 123.820 122.820 0.000 0.000 2.567 100 A HA 0.711 5.032 4.320 0.001 0.000 0.291 100 A C -1.700 175.800 177.584 -0.141 0.000 1.048 100 A CA -0.825 51.240 52.037 0.048 0.000 0.661 100 A CB 1.562 20.713 19.000 0.251 0.000 1.288 100 A HN 0.989 nan 8.150 nan 0.000 0.424 101 M N 0.039 119.566 119.600 -0.122 0.000 2.421 101 M HA 0.773 5.254 4.480 0.001 0.000 0.287 101 M C -1.981 174.203 176.300 -0.193 0.000 1.183 101 M CA -0.778 54.324 55.300 -0.331 0.000 0.916 101 M CB 1.999 34.275 32.600 -0.541 0.000 1.701 101 M HN 0.428 nan 8.290 nan 0.000 0.470 102 V N 1.942 121.759 119.914 -0.163 0.000 2.407 102 V HA 0.559 4.679 4.120 0.001 0.000 0.291 102 V C -0.273 175.829 176.094 0.014 0.000 1.018 102 V CA -0.266 62.043 62.300 0.014 0.000 0.842 102 V CB 1.822 33.747 31.823 0.171 0.000 0.996 102 V HN 1.015 nan 8.190 nan 0.000 0.426 103 T N 4.243 118.784 114.554 -0.023 0.000 2.859 103 T HA 0.662 5.013 4.350 0.001 0.000 0.281 103 T C -0.480 174.201 174.700 -0.031 0.000 1.005 103 T CA -0.408 61.637 62.100 -0.092 0.000 1.025 103 T CB 1.877 70.634 68.868 -0.185 0.000 0.977 103 T HN 0.347 nan 8.240 nan 0.000 0.458 104 V N 3.703 123.555 119.914 -0.103 0.000 2.483 104 V HA 0.471 4.592 4.120 0.001 0.000 0.297 104 V C -1.105 174.918 176.094 -0.118 0.000 1.027 104 V CA -0.852 61.443 62.300 -0.009 0.000 0.855 104 V CB 1.068 32.910 31.823 0.031 0.000 0.995 104 V HN 0.783 nan 8.190 nan 0.000 0.424 105 F N 2.745 122.684 119.950 -0.020 0.000 2.408 105 F HA 0.428 4.955 4.527 0.001 0.000 0.344 105 F C 0.506 176.181 175.800 -0.209 0.000 1.112 105 F CA -0.527 57.373 58.000 -0.165 0.000 1.096 105 F CB 1.218 40.002 39.000 -0.361 0.000 1.129 105 F HN 0.415 nan 8.300 nan 0.000 0.486 106 D N 3.542 123.971 120.400 0.048 0.000 2.380 106 D HA 0.120 4.761 4.640 0.001 0.000 0.230 106 D C -0.326 175.954 176.300 -0.033 0.000 1.154 106 D CA -0.104 53.943 54.000 0.078 0.000 0.859 106 D CB 0.092 41.002 40.800 0.184 0.000 1.045 106 D HN 0.406 nan 8.370 nan 0.000 0.495 107 H N 1.482 120.569 119.070 0.028 0.000 2.630 107 H HA 0.349 4.906 4.556 0.001 0.000 0.343 107 H C 1.533 176.819 175.328 -0.071 0.000 1.232 107 H CA -0.262 55.783 56.048 -0.005 0.000 1.294 107 H CB 1.181 30.941 29.762 -0.002 0.000 1.746 107 H HN 0.497 nan 8.280 nan 0.000 0.593 108 G N 0.333 109.193 108.800 0.100 0.000 2.599 108 G HA2 -0.295 3.666 3.960 0.001 0.000 0.219 108 G HA3 -0.295 3.666 3.960 0.001 0.000 0.219 108 G C 0.463 175.346 174.900 -0.028 0.000 1.193 108 G CA 1.708 46.818 45.100 0.017 0.000 0.778 108 G HN 0.734 nan 8.290 nan 0.000 0.589 109 D N -1.567 118.813 120.400 -0.032 0.000 2.599 109 D HA 0.289 4.929 4.640 0.001 0.000 0.249 109 D C 0.288 176.541 176.300 -0.078 0.000 1.313 109 D CA -0.257 53.704 54.000 -0.064 0.000 0.815 109 D CB 0.177 40.948 40.800 -0.049 0.000 1.077 109 D HN 0.337 nan 8.370 nan 0.000 0.492 110 K N -0.523 119.837 120.400 -0.066 0.000 2.556 110 K HA 0.394 4.715 4.320 0.001 0.000 0.274 110 K C -1.601 174.983 176.600 -0.026 0.000 0.966 110 K CA -0.754 55.528 56.287 -0.009 0.000 0.865 110 K CB 2.034 34.584 32.500 0.083 0.000 1.444 110 K HN -0.093 nan 8.250 nan 0.000 0.433 111 Y N 1.437 121.864 120.300 0.212 0.000 2.345 111 Y HA 0.181 4.732 4.550 0.001 0.000 0.331 111 Y C -0.124 175.855 175.900 0.132 0.000 0.959 111 Y CA -0.671 57.523 58.100 0.157 0.000 1.204 111 Y CB 2.023 40.600 38.460 0.195 0.000 1.135 111 Y HN 0.402 nan 8.280 nan 0.000 0.477 112 Q N 3.728 123.684 119.800 0.260 0.000 2.294 112 Q HA 0.433 4.773 4.340 0.001 0.000 0.257 112 Q C -1.460 174.687 176.000 0.244 0.000 0.955 112 Q CA -0.450 55.491 55.803 0.230 0.000 0.936 112 Q CB 0.888 29.767 28.738 0.236 0.000 1.188 112 Q HN 0.506 nan 8.270 nan 0.000 0.420 113 V N 4.954 124.948 119.914 0.132 0.000 2.417 113 V HA 0.379 4.500 4.120 0.001 0.000 0.291 113 V C -0.471 175.693 176.094 0.118 0.000 1.024 113 V CA -0.702 61.673 62.300 0.126 0.000 0.861 113 V CB 1.748 33.625 31.823 0.091 0.000 0.985 113 V HN 0.572 nan 8.190 nan 0.000 0.436 114 V N 5.940 125.941 119.914 0.145 0.000 2.376 114 V HA 0.433 4.554 4.120 0.001 0.000 0.287 114 V C -0.195 175.926 176.094 0.045 0.000 1.015 114 V CA -0.536 61.829 62.300 0.109 0.000 0.834 114 V CB 1.681 33.619 31.823 0.191 0.000 1.001 114 V HN 0.601 nan 8.190 nan 0.000 0.428 115 I N 5.852 126.413 120.570 -0.015 0.000 2.322 115 I HA 0.349 4.519 4.170 0.001 0.000 0.292 115 I C 0.985 177.040 176.117 -0.104 0.000 1.060 115 I CA 0.539 61.766 61.300 -0.121 0.000 1.309 115 I CB -0.112 37.680 38.000 -0.347 0.000 1.415 115 I HN 0.778 nan 8.210 nan 0.000 0.492 116 N N 5.515 124.177 118.700 -0.064 0.000 1.742 116 N HA -0.292 4.449 4.740 0.001 0.000 0.162 116 N C 0.895 176.409 175.510 0.006 0.000 0.678 116 N CA 2.033 55.072 53.050 -0.019 0.000 1.210 116 N CB -0.434 38.055 38.487 0.004 0.000 1.358 116 N HN 0.676 nan 8.380 nan 0.000 0.440 117 E N 1.364 121.573 120.200 0.015 0.000 2.460 117 E HA 0.092 4.442 4.350 0.001 0.000 0.200 117 E C 0.475 177.090 176.600 0.025 0.000 1.011 117 E CA -0.008 56.410 56.400 0.030 0.000 0.912 117 E CB 0.723 30.441 29.700 0.030 0.000 0.953 117 E HN 0.253 nan 8.360 nan 0.000 0.494 118 K N 1.952 122.356 120.400 0.007 0.000 2.183 118 K HA 0.175 4.496 4.320 0.001 0.000 0.274 118 K C -0.719 175.887 176.600 0.010 0.000 1.009 118 K CA -0.096 56.192 56.287 0.003 0.000 0.888 118 K CB 1.272 33.766 32.500 -0.011 0.000 1.078 118 K HN -0.239 nan 8.250 nan 0.000 0.459 119 T N 3.435 117.997 114.554 0.014 0.000 2.737 119 T HA 0.021 4.372 4.350 0.001 0.000 0.296 119 T C 0.914 175.613 174.700 -0.003 0.000 0.922 119 T CA -0.298 61.813 62.100 0.019 0.000 1.079 119 T CB 1.138 70.010 68.868 0.007 0.000 0.892 119 T HN 0.518 nan 8.240 nan 0.000 0.514 120 V N 5.150 125.060 119.914 -0.007 0.000 2.992 120 V HA 0.510 4.630 4.120 0.001 0.000 0.250 120 V C 0.441 176.481 176.094 -0.090 0.000 1.090 120 V CA 0.831 63.120 62.300 -0.018 0.000 1.101 120 V CB -0.238 31.610 31.823 0.042 0.000 0.743 120 V HN 0.815 nan 8.190 nan 0.000 0.468 121 I N -0.587 119.894 120.570 -0.149 0.000 2.800 121 I HA 0.353 4.524 4.170 0.001 0.000 0.294 121 I C -1.756 174.286 176.117 -0.125 0.000 1.538 121 I CA -0.638 60.528 61.300 -0.222 0.000 1.010 121 I CB 1.981 39.632 38.000 -0.583 0.000 1.381 121 I HN -0.088 nan 8.210 nan 0.000 0.462 122 Q N 5.929 125.692 119.800 -0.061 0.000 2.560 122 Q HA 0.205 4.546 4.340 0.001 0.000 0.238 122 Q C -1.416 174.611 176.000 0.044 0.000 1.079 122 Q CA -0.376 55.439 55.803 0.021 0.000 0.866 122 Q CB 1.131 29.874 28.738 0.009 0.000 1.153 122 Q HN 0.537 nan 8.270 nan 0.000 0.530 123 Y N 2.044 122.306 120.300 -0.063 0.000 2.486 123 Y HA 0.070 4.621 4.550 0.001 0.000 0.348 123 Y C 0.021 175.949 175.900 0.047 0.000 1.000 123 Y CA 0.042 58.125 58.100 -0.028 0.000 1.253 123 Y CB 0.706 39.157 38.460 -0.015 0.000 1.140 123 Y HN 0.246 nan 8.280 nan 0.000 0.526 124 T N 7.484 121.846 114.554 -0.320 0.000 2.853 124 T HA 0.057 4.408 4.350 0.001 0.000 0.298 124 T C -0.054 174.366 174.700 -0.467 0.000 0.978 124 T CA -0.289 61.636 62.100 -0.291 0.000 1.152 124 T CB 0.031 68.765 68.868 -0.224 0.000 0.914 124 T HN 0.543 nan 8.240 nan 0.000 0.539 125 K N 3.313 123.601 120.400 -0.188 0.000 2.451 125 K HA 0.014 4.335 4.320 0.001 0.000 0.280 125 K C 1.245 177.814 176.600 -0.053 0.000 1.020 125 K CA 0.208 56.468 56.287 -0.044 0.000 1.008 125 K CB 0.513 32.978 32.500 -0.058 0.000 0.917 125 K HN 0.668 nan 8.250 nan 0.000 0.478 126 Q N 1.634 121.470 119.800 0.060 0.000 2.378 126 Q HA 0.194 4.535 4.340 0.001 0.000 0.216 126 Q C -0.028 176.036 176.000 0.105 0.000 0.892 126 Q CA 0.463 56.303 55.803 0.062 0.000 0.931 126 Q CB 0.610 29.414 28.738 0.109 0.000 1.086 126 Q HN 0.514 nan 8.270 nan 0.000 0.528 127 I N 0.566 121.231 120.570 0.159 0.000 2.529 127 I HA 0.171 4.342 4.170 0.001 0.000 0.284 127 I C -0.701 175.502 176.117 0.143 0.000 1.088 127 I CA -0.701 60.685 61.300 0.143 0.000 1.062 127 I CB 2.167 40.268 38.000 0.168 0.000 1.218 127 I HN -0.145 nan 8.210 nan 0.000 0.442 128 S N 4.343 120.095 115.700 0.087 0.000 2.548 128 S HA 0.829 5.300 4.470 0.001 0.000 0.277 128 S C -0.008 174.645 174.600 0.088 0.000 1.315 128 S CA 0.229 58.470 58.200 0.067 0.000 1.050 128 S CB 0.808 64.028 63.200 0.034 0.000 0.918 128 S HN 0.968 nan 8.310 nan 0.000 0.497 129 G N 3.035 111.895 108.800 0.101 0.000 2.355 129 G HA2 0.329 4.290 3.960 0.001 0.000 0.296 129 G HA3 0.329 4.290 3.960 0.001 0.000 0.296 129 G C -1.688 173.288 174.900 0.127 0.000 1.507 129 G CA -1.008 44.156 45.100 0.106 0.000 0.823 129 G HN 0.799 nan 8.290 nan 0.000 0.569 130 L N 0.448 121.734 121.223 0.105 0.000 2.357 130 L HA 0.554 4.895 4.340 0.001 0.000 0.273 130 L C 0.388 177.326 176.870 0.113 0.000 1.080 130 L CA -0.719 54.184 54.840 0.106 0.000 0.803 130 L CB 1.341 43.446 42.059 0.077 0.000 1.174 130 L HN 0.446 nan 8.230 nan 0.000 0.443 131 T N 0.790 115.413 114.554 0.116 0.000 2.761 131 T HA 0.148 4.498 4.350 0.001 0.000 0.296 131 T C 0.923 175.660 174.700 0.061 0.000 0.934 131 T CA -0.225 61.931 62.100 0.093 0.000 1.091 131 T CB 1.109 70.022 68.868 0.074 0.000 0.896 131 T HN 0.691 nan 8.240 nan 0.000 0.515 132 S N 1.941 117.679 115.700 0.064 0.000 2.526 132 S HA 0.311 4.782 4.470 0.001 0.000 0.220 132 S C 0.698 175.306 174.600 0.013 0.000 1.017 132 S CA -0.399 57.821 58.200 0.034 0.000 0.930 132 S CB 0.448 63.669 63.200 0.035 0.000 0.856 132 S HN 0.623 nan 8.310 nan 0.000 0.497 133 S N 0.347 116.082 115.700 0.059 0.000 2.570 133 S HA 0.760 5.230 4.470 0.001 0.000 0.270 133 S C -1.933 172.775 174.600 0.180 0.000 1.149 133 S CA -0.712 57.528 58.200 0.066 0.000 0.837 133 S CB 0.820 64.056 63.200 0.059 0.000 1.124 133 S HN 0.221 nan 8.310 nan 0.000 0.465 134 L N 2.346 123.659 121.223 0.150 0.000 2.350 134 L HA 0.856 5.197 4.340 0.001 0.000 0.260 134 L C -0.587 176.490 176.870 0.345 0.000 1.015 134 L CA -0.815 54.176 54.840 0.251 0.000 0.821 134 L CB 2.349 44.499 42.059 0.151 0.000 1.370 134 L HN 0.785 nan 8.230 nan 0.000 0.416 135 S N 0.243 116.191 115.700 0.413 0.000 2.556 135 S HA 0.625 5.096 4.470 0.001 0.000 0.271 135 S C -1.782 173.033 174.600 0.358 0.000 1.135 135 S CA -0.662 57.776 58.200 0.396 0.000 0.858 135 S CB 2.068 65.579 63.200 0.517 0.000 1.114 135 S HN 0.538 nan 8.310 nan 0.000 0.468 136 Y N 2.695 123.103 120.300 0.180 0.000 2.332 136 Y HA 0.681 5.232 4.550 0.001 0.000 0.326 136 Y C -1.371 174.603 175.900 0.124 0.000 0.978 136 Y CA -1.264 56.907 58.100 0.117 0.000 1.205 136 Y CB 1.186 39.732 38.460 0.144 0.000 1.131 136 Y HN 0.857 nan 8.280 nan 0.000 0.462 137 N N 4.295 122.949 118.700 -0.077 0.000 2.372 137 N HA 0.858 5.599 4.740 0.001 0.000 0.291 137 N C -1.444 173.914 175.510 -0.253 0.000 1.024 137 N CA 0.233 53.177 53.050 -0.177 0.000 0.873 137 N CB 1.781 40.298 38.487 0.049 0.000 1.206 137 N HN 0.970 nan 8.380 nan 0.000 0.486 138 A N 0.823 123.459 122.820 -0.308 0.000 2.452 138 A HA 0.504 4.824 4.320 0.001 0.000 0.294 138 A C -0.948 176.540 177.584 -0.160 0.000 1.010 138 A CA -0.707 51.210 52.037 -0.201 0.000 0.613 138 A CB 0.058 18.945 19.000 -0.189 0.000 1.363 138 A HN 0.567 nan 8.150 nan 0.000 0.463 139 T N -1.841 112.660 114.554 -0.089 0.000 2.925 139 T HA 0.606 4.956 4.350 0.001 0.000 0.285 139 T C 0.280 174.960 174.700 -0.035 0.000 1.021 139 T CA -0.084 61.982 62.100 -0.057 0.000 1.042 139 T CB 1.736 70.581 68.868 -0.038 0.000 1.037 139 T HN 0.723 nan 8.240 nan 0.000 0.481 140 E N 0.275 120.464 120.200 -0.018 0.000 2.352 140 E HA -0.025 4.326 4.350 0.001 0.000 0.197 140 E C 0.849 177.449 176.600 0.000 0.000 1.224 140 E CA 0.173 56.576 56.400 0.005 0.000 1.118 140 E CB 0.034 29.741 29.700 0.012 0.000 1.198 140 E HN 0.869 nan 8.360 nan 0.000 0.454 141 E N -1.100 119.093 120.200 -0.011 0.000 2.475 141 E HA -0.026 4.324 4.350 0.001 0.000 0.205 141 E C 0.981 177.568 176.600 -0.023 0.000 0.822 141 E CA 0.683 57.074 56.400 -0.014 0.000 1.240 141 E CB 0.469 30.159 29.700 -0.016 0.000 1.222 141 E HN 0.193 nan 8.360 nan 0.000 0.581 142 T N -1.115 113.420 114.554 -0.031 0.000 3.200 142 T HA 0.307 4.657 4.350 0.001 0.000 0.284 142 T C 0.259 174.921 174.700 -0.064 0.000 1.009 142 T CA -0.343 61.730 62.100 -0.046 0.000 0.907 142 T CB 0.702 69.543 68.868 -0.045 0.000 1.120 142 T HN 0.009 nan 8.240 nan 0.000 0.534 143 S N 1.437 117.108 115.700 -0.048 0.000 2.580 143 S HA 0.423 4.894 4.470 0.001 0.000 0.274 143 S C 1.415 175.938 174.600 -0.130 0.000 1.329 143 S CA -0.833 57.332 58.200 -0.057 0.000 1.036 143 S CB 0.117 63.355 63.200 0.062 0.000 0.919 143 S HN 0.542 nan 8.310 nan 0.000 0.515 144 I N 0.915 121.292 120.570 -0.321 0.000 3.419 144 I HA 0.330 4.501 4.170 0.001 0.000 0.286 144 I C -0.562 175.362 176.117 -0.321 0.000 1.268 144 I CA 0.118 61.148 61.300 -0.450 0.000 1.414 144 I CB -0.048 37.483 38.000 -0.782 0.000 1.074 144 I HN 0.250 nan 8.210 nan 0.000 0.457 145 F N 1.563 121.426 119.950 -0.145 0.000 2.572 145 F HA 0.516 5.044 4.527 0.001 0.000 0.342 145 F C 1.009 176.796 175.800 -0.022 0.000 1.064 145 F CA -2.103 55.813 58.000 -0.140 0.000 1.008 145 F CB 1.017 39.871 39.000 -0.243 0.000 1.303 145 F HN -0.072 nan 8.300 nan 0.000 0.492 146 S N -1.238 114.570 115.700 0.180 0.000 2.584 146 S HA 0.108 4.579 4.470 0.001 0.000 0.270 146 S C 1.232 175.962 174.600 0.217 0.000 1.346 146 S CA 0.089 58.365 58.200 0.127 0.000 1.018 146 S CB 0.705 63.937 63.200 0.053 0.000 0.899 146 S HN 0.812 nan 8.310 nan 0.000 0.542 147 T N -0.797 113.868 114.554 0.185 0.000 2.778 147 T HA -0.089 4.262 4.350 0.001 0.000 0.269 147 T C 0.576 175.457 174.700 0.303 0.000 1.050 147 T CA 1.103 63.335 62.100 0.220 0.000 1.137 147 T CB -0.629 68.311 68.868 0.120 0.000 0.860 147 T HN 0.499 nan 8.240 nan 0.000 0.468 148 V N 1.823 121.861 119.914 0.206 0.000 2.444 148 V HA 0.564 4.685 4.120 0.001 0.000 0.294 148 V C -0.375 175.770 176.094 0.085 0.000 1.022 148 V CA -1.051 61.360 62.300 0.186 0.000 0.850 148 V CB 1.875 33.767 31.823 0.115 0.000 0.992 148 V HN 0.228 nan 8.190 nan 0.000 0.426 149 V N 4.174 124.114 119.914 0.043 0.000 2.435 149 V HA 0.418 4.539 4.120 0.001 0.000 0.290 149 V C 0.075 176.210 176.094 0.068 0.000 1.030 149 V CA -0.578 61.666 62.300 -0.094 0.000 0.881 149 V CB 1.823 33.395 31.823 -0.418 0.000 0.983 149 V HN 0.974 nan 8.190 nan 0.000 0.445 150 E N 3.229 123.481 120.200 0.087 0.000 2.249 150 E HA 0.682 5.033 4.350 0.001 0.000 0.280 150 E C -0.536 176.164 176.600 0.167 0.000 1.016 150 E CA -0.552 55.917 56.400 0.114 0.000 0.830 150 E CB 1.468 31.197 29.700 0.048 0.000 1.081 150 E HN 0.846 nan 8.360 nan 0.000 0.395 151 A N 3.973 126.851 122.820 0.098 0.000 2.330 151 A HA 0.544 4.865 4.320 0.001 0.000 0.313 151 A C -1.229 176.372 177.584 0.028 0.000 1.124 151 A CA -0.667 51.326 52.037 -0.072 0.000 0.774 151 A CB 1.389 20.227 19.000 -0.269 0.000 1.198 151 A HN 0.419 nan 8.150 nan 0.000 0.465 152 V N 2.401 122.309 119.914 -0.010 0.000 2.495 152 V HA 0.707 4.828 4.120 0.001 0.000 0.298 152 V C 0.295 176.263 176.094 -0.211 0.000 1.031 152 V CA -0.196 62.039 62.300 -0.108 0.000 0.871 152 V CB 1.969 33.730 31.823 -0.105 0.000 0.988 152 V HN 1.076 nan 8.190 nan 0.000 0.432 153 T N 1.209 115.609 114.554 -0.257 0.000 2.856 153 T HA 0.723 5.074 4.350 0.001 0.000 0.283 153 T C -1.187 173.285 174.700 -0.381 0.000 1.008 153 T CA -0.582 61.397 62.100 -0.203 0.000 0.997 153 T CB 1.323 70.180 68.868 -0.018 0.000 0.992 153 T HN 0.358 nan 8.240 nan 0.000 0.454 154 Y N 1.863 122.162 120.300 -0.003 0.000 2.464 154 Y HA 0.512 5.062 4.550 0.001 0.000 0.326 154 Y C 1.005 176.916 175.900 0.018 0.000 0.969 154 Y CA -0.814 57.291 58.100 0.007 0.000 1.270 154 Y CB 1.396 39.857 38.460 0.001 0.000 1.103 154 Y HN 0.993 nan 8.280 nan 0.000 0.491 155 T N -1.786 112.840 114.554 0.120 0.000 2.942 155 T HA 0.664 5.015 4.350 0.001 0.000 0.289 155 T C 0.916 175.669 174.700 0.088 0.000 1.044 155 T CA -0.422 61.736 62.100 0.096 0.000 1.023 155 T CB 1.739 70.646 68.868 0.066 0.000 1.123 155 T HN 1.020 nan 8.240 nan 0.000 0.512 156 G N 0.135 108.982 108.800 0.077 0.000 2.159 156 G HA2 -0.241 3.720 3.960 0.001 0.000 0.256 156 G HA3 -0.241 3.720 3.960 0.001 0.000 0.256 156 G C 0.744 175.685 174.900 0.069 0.000 0.977 156 G CA 0.337 45.476 45.100 0.065 0.000 0.652 156 G HN 0.770 nan 8.290 nan 0.000 0.531 157 L N -0.145 121.128 121.223 0.084 0.000 1.970 157 L HA -0.066 4.274 4.340 0.001 0.000 0.212 157 L C 3.325 180.236 176.870 0.069 0.000 1.071 157 L CA 2.240 57.130 54.840 0.083 0.000 0.751 157 L CB -1.190 40.930 42.059 0.102 0.000 0.889 157 L HN 0.416 nan 8.230 nan 0.000 0.432 158 A N 0.589 123.453 122.820 0.072 0.000 1.859 158 A HA -0.215 4.105 4.320 0.001 0.000 0.217 158 A C 2.255 179.867 177.584 0.047 0.000 1.198 158 A CA 1.746 53.819 52.037 0.060 0.000 0.629 158 A CB -1.030 18.007 19.000 0.062 0.000 0.830 158 A HN 0.387 nan 8.150 nan 0.000 0.446 159 L N -1.386 119.865 121.223 0.046 0.000 2.197 159 L HA -0.209 4.132 4.340 0.001 0.000 0.215 159 L C 0.780 177.671 176.870 0.034 0.000 1.095 159 L CA 1.166 56.028 54.840 0.037 0.000 0.764 159 L CB -0.869 41.212 42.059 0.037 0.000 0.897 159 L HN 0.568 nan 8.230 nan 0.000 0.436 160 E N 0.000 120.224 120.200 0.039 0.000 2.725 160 E HA 0.000 4.351 4.350 0.001 0.000 0.291 160 E CA 0.000 56.421 56.400 0.035 0.000 0.976 160 E CB 0.000 29.718 29.700 0.030 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440