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 1a96_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVCISS YDHDNQRELK VLKRAEGDGE GFIVIDDLVD TGGTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPISGR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.659 176.600 0.098 0.000 1.382 3 E CA 0.000 56.433 56.400 0.055 0.000 0.976 3 E CB 0.000 29.730 29.700 0.050 0.000 0.812 4 K N 0.796 121.254 120.400 0.098 0.000 2.318 4 K HA 0.867 5.187 4.320 -0.000 0.000 0.249 4 K C -1.133 175.536 176.600 0.115 0.000 0.942 4 K CA -0.847 55.524 56.287 0.139 0.000 0.808 4 K CB 1.702 34.284 32.500 0.137 0.000 1.189 4 K HN 1.281 nan 8.250 nan 0.000 0.428 5 Y N 3.425 123.688 120.300 -0.061 0.000 2.402 5 Y HA 0.436 4.986 4.550 -0.000 0.000 0.332 5 Y C -0.265 175.536 175.900 -0.165 0.000 0.960 5 Y CA -1.639 56.390 58.100 -0.118 0.000 1.228 5 Y CB 0.683 39.035 38.460 -0.179 0.000 1.120 5 Y HN 0.522 nan 8.280 nan 0.000 0.491 6 I N 7.448 127.807 120.570 -0.352 0.000 2.471 6 I HA 0.114 4.284 4.170 -0.000 0.000 0.286 6 I C -0.371 175.509 176.117 -0.395 0.000 1.079 6 I CA -0.301 60.813 61.300 -0.310 0.000 1.398 6 I CB 0.693 38.556 38.000 -0.227 0.000 1.403 6 I HN 0.296 nan 8.210 nan 0.000 0.530 7 V N 6.251 125.981 119.914 -0.306 0.000 2.326 7 V HA 0.259 4.379 4.120 -0.000 0.000 0.281 7 V C 0.578 176.514 176.094 -0.262 0.000 1.015 7 V CA -0.708 61.456 62.300 -0.226 0.000 0.823 7 V CB 1.521 33.234 31.823 -0.184 0.000 1.009 7 V HN 0.902 nan 8.190 nan 0.000 0.436 8 T N -0.013 114.438 114.554 -0.172 0.000 2.816 8 T HA 0.235 4.584 4.350 -0.000 0.000 0.282 8 T C 0.846 175.490 174.700 -0.092 0.000 0.993 8 T CA -0.250 61.761 62.100 -0.148 0.000 0.994 8 T CB 0.957 69.800 68.868 -0.040 0.000 1.025 8 T HN 0.527 nan 8.240 nan 0.000 0.529 9 W N 0.344 121.637 121.300 -0.011 0.000 2.338 9 W HA -0.055 4.605 4.660 -0.000 0.000 0.304 9 W C 2.166 178.690 176.519 0.009 0.000 1.212 9 W CA 0.998 58.357 57.345 0.022 0.000 1.264 9 W CB -0.344 29.138 29.460 0.036 0.000 1.142 9 W HN 0.727 nan 8.180 nan 0.000 0.512 10 D N -0.333 120.196 120.400 0.215 0.000 2.104 10 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 10 D C 2.133 178.439 176.300 0.011 0.000 0.994 10 D CA 1.514 55.571 54.000 0.096 0.000 0.830 10 D CB -0.517 40.315 40.800 0.054 0.000 0.959 10 D HN 0.066 nan 8.370 nan 0.000 0.452 11 M N 0.203 119.785 119.600 -0.028 0.000 2.132 11 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 11 M C 2.343 178.507 176.300 -0.226 0.000 1.065 11 M CA 0.627 55.830 55.300 -0.163 0.000 1.122 11 M CB -1.083 31.471 32.600 -0.077 0.000 1.365 11 M HN 0.057 nan 8.290 nan 0.000 0.411 12 L N 0.689 121.925 121.223 0.021 0.000 2.042 12 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 12 L C 2.483 179.401 176.870 0.080 0.000 1.076 12 L CA 1.952 56.872 54.840 0.133 0.000 0.749 12 L CB -0.842 41.321 42.059 0.173 0.000 0.893 12 L HN 0.406 nan 8.230 nan 0.000 0.432 13 Q N -0.617 119.229 119.800 0.076 0.000 2.119 13 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 13 Q C 2.259 178.253 176.000 -0.009 0.000 0.972 13 Q CA 2.005 57.847 55.803 0.064 0.000 0.847 13 Q CB -0.163 28.625 28.738 0.084 0.000 0.903 13 Q HN 0.673 nan 8.270 nan 0.000 0.433 14 I N 0.264 120.775 120.570 -0.099 0.000 2.226 14 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 14 I C 2.069 178.128 176.117 -0.097 0.000 1.100 14 I CA 0.993 62.212 61.300 -0.134 0.000 1.374 14 I CB -0.386 37.478 38.000 -0.226 0.000 1.057 14 I HN 0.334 nan 8.210 nan 0.000 0.413 15 H N 0.638 119.694 119.070 -0.022 0.000 2.389 15 H HA 0.006 4.561 4.556 -0.000 0.000 0.299 15 H C 2.360 177.637 175.328 -0.086 0.000 1.081 15 H CA 1.377 57.376 56.048 -0.082 0.000 1.345 15 H CB -0.451 29.209 29.762 -0.169 0.000 1.393 15 H HN 0.332 nan 8.280 nan 0.000 0.520 16 A N 1.339 124.194 122.820 0.059 0.000 1.933 16 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 16 A C 2.493 180.082 177.584 0.009 0.000 1.175 16 A CA 1.274 53.325 52.037 0.023 0.000 0.628 16 A CB -0.352 18.675 19.000 0.045 0.000 0.814 16 A HN 0.288 nan 8.150 nan 0.000 0.444 17 R N -0.530 119.977 120.500 0.012 0.000 2.115 17 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 17 R C 2.142 178.443 176.300 0.003 0.000 1.111 17 R CA 1.371 57.474 56.100 0.005 0.000 0.976 17 R CB -0.193 30.109 30.300 0.003 0.000 0.870 17 R HN 0.468 nan 8.270 nan 0.000 0.445 18 K N 0.373 120.776 120.400 0.006 0.000 2.097 18 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 18 K C 1.976 178.567 176.600 -0.016 0.000 1.050 18 K CA 0.820 57.108 56.287 0.000 0.000 0.938 18 K CB -0.083 32.425 32.500 0.013 0.000 0.718 18 K HN 0.022 nan 8.250 nan 0.000 0.442 19 L N 0.864 122.071 121.223 -0.026 0.000 2.056 19 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 19 L C 2.105 178.960 176.870 -0.024 0.000 1.078 19 L CA 1.649 56.465 54.840 -0.041 0.000 0.749 19 L CB -0.585 41.436 42.059 -0.064 0.000 0.901 19 L HN 0.070 nan 8.230 nan 0.000 0.433 20 A N -1.462 121.348 122.820 -0.018 0.000 1.972 20 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 20 A C 2.353 179.946 177.584 0.016 0.000 1.169 20 A CA 1.857 53.890 52.037 -0.008 0.000 0.635 20 A CB -0.828 18.169 19.000 -0.005 0.000 0.810 20 A HN 0.536 nan 8.150 nan 0.000 0.446 21 S N -0.298 115.409 115.700 0.011 0.000 2.399 21 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 21 S C 1.935 176.551 174.600 0.027 0.000 1.022 21 S CA 1.353 59.563 58.200 0.017 0.000 0.983 21 S CB -0.252 62.953 63.200 0.007 0.000 0.803 21 S HN 0.672 nan 8.310 nan 0.000 0.480 22 R N 0.663 121.179 120.500 0.026 0.000 2.193 22 R HA 0.198 4.538 4.340 -0.000 0.000 0.213 22 R C 1.462 177.814 176.300 0.087 0.000 1.055 22 R CA 0.537 56.662 56.100 0.041 0.000 0.995 22 R CB -0.265 30.052 30.300 0.030 0.000 0.893 22 R HN 0.352 nan 8.270 nan 0.000 0.459 23 L N 0.387 121.673 121.223 0.105 0.000 2.591 23 L HA 0.121 4.461 4.340 -0.000 0.000 0.228 23 L C 0.554 177.618 176.870 0.322 0.000 1.133 23 L CA -0.126 54.852 54.840 0.231 0.000 0.880 23 L CB -0.075 42.029 42.059 0.074 0.000 1.033 23 L HN 0.118 nan 8.230 nan 0.000 0.450 24 M N 1.489 121.181 119.600 0.152 0.000 2.238 24 M HA 0.225 4.705 4.480 -0.000 0.000 0.347 24 M C -1.908 174.415 176.300 0.039 0.000 1.173 24 M CA -1.742 53.616 55.300 0.097 0.000 1.147 24 M CB 0.117 32.746 32.600 0.049 0.000 1.547 24 M HN -0.174 nan 8.290 nan 0.000 0.455 25 P HA 0.205 nan 4.420 nan 0.000 0.274 25 P C 0.183 177.491 177.300 0.013 0.000 1.256 25 P CA -0.248 62.844 63.100 -0.014 0.000 0.795 25 P CB 0.307 31.970 31.700 -0.062 0.000 1.038 26 S N -1.246 114.488 115.700 0.056 0.000 2.524 26 S HA 0.002 4.472 4.470 -0.000 0.000 0.216 26 S C 1.220 175.842 174.600 0.037 0.000 0.987 26 S CA 0.154 58.453 58.200 0.165 0.000 0.909 26 S CB -0.477 62.807 63.200 0.140 0.000 0.781 26 S HN 0.305 nan 8.310 nan 0.000 0.521 27 E N 2.392 122.551 120.200 -0.068 0.000 2.338 27 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 27 E C 2.090 178.567 176.600 -0.206 0.000 1.007 27 E CA 1.097 57.435 56.400 -0.103 0.000 0.849 27 E CB -0.354 29.291 29.700 -0.091 0.000 0.774 27 E HN 0.947 nan 8.360 nan 0.000 0.506 28 Q N -0.838 118.722 119.800 -0.400 0.000 2.451 28 Q HA -0.049 4.291 4.340 -0.000 0.000 0.206 28 Q C -0.243 175.326 176.000 -0.718 0.000 0.947 28 Q CA 0.212 55.640 55.803 -0.626 0.000 0.937 28 Q CB -0.036 28.177 28.738 -0.876 0.000 1.025 28 Q HN 0.229 nan 8.270 nan 0.000 0.511 29 W N 0.273 121.491 121.300 -0.137 0.000 2.478 29 W HA 0.534 5.194 4.660 -0.000 0.000 0.318 29 W C 0.941 177.292 176.519 -0.281 0.000 1.062 29 W CA -0.522 56.704 57.345 -0.197 0.000 1.210 29 W CB 1.497 30.857 29.460 -0.167 0.000 1.325 29 W HN -0.111 nan 8.180 nan 0.000 0.496 30 K N 2.109 122.381 120.400 -0.213 0.000 2.314 30 K HA 0.542 4.862 4.320 -0.000 0.000 0.198 30 K C 0.753 176.900 176.600 -0.755 0.000 1.045 30 K CA 1.013 57.010 56.287 -0.484 0.000 0.988 30 K CB -0.038 32.105 32.500 -0.595 0.000 0.783 30 K HN 0.829 nan 8.250 nan 0.000 0.484 31 G N -1.306 106.987 108.800 -0.846 0.000 2.315 31 G HA2 0.455 4.415 3.960 -0.000 0.000 0.294 31 G HA3 0.455 4.415 3.960 -0.000 0.000 0.294 31 G C -1.860 172.927 174.900 -0.188 0.000 1.300 31 G CA -0.526 44.257 45.100 -0.528 0.000 0.843 31 G HN 0.194 nan 8.290 nan 0.000 0.527 32 I N 0.295 120.935 120.570 0.117 0.000 2.545 32 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 32 I C -0.610 175.623 176.117 0.192 0.000 1.040 32 I CA -0.831 60.539 61.300 0.116 0.000 1.068 32 I CB 2.283 40.287 38.000 0.008 0.000 1.251 32 I HN 0.265 nan 8.210 nan 0.000 0.424 33 I N 5.247 125.871 120.570 0.091 0.000 2.390 33 I HA 0.452 4.622 4.170 -0.000 0.000 0.283 33 I C 0.154 176.252 176.117 -0.032 0.000 1.016 33 I CA -0.411 60.873 61.300 -0.027 0.000 1.151 33 I CB 1.642 39.485 38.000 -0.261 0.000 1.293 33 I HN 0.590 nan 8.210 nan 0.000 0.458 34 A N 6.387 129.201 122.820 -0.011 0.000 2.310 34 A HA 0.622 4.942 4.320 -0.000 0.000 0.299 34 A C -0.220 177.367 177.584 0.005 0.000 1.147 34 A CA -0.411 51.622 52.037 -0.006 0.000 0.818 34 A CB 0.885 19.876 19.000 -0.015 0.000 1.096 34 A HN 0.458 nan 8.150 nan 0.000 0.495 35 V N 3.040 122.971 119.914 0.029 0.000 2.353 35 V HA 0.198 4.318 4.120 -0.000 0.000 0.264 35 V C 0.995 177.097 176.094 0.013 0.000 1.049 35 V CA -0.136 62.194 62.300 0.049 0.000 0.896 35 V CB 0.617 32.505 31.823 0.109 0.000 1.025 35 V HN 0.936 nan 8.190 nan 0.000 0.475 36 S N 4.934 120.634 115.700 0.001 0.000 2.549 36 S HA 0.207 4.676 4.470 -0.000 0.000 0.283 36 S C 1.178 175.768 174.600 -0.017 0.000 1.320 36 S CA -0.121 58.062 58.200 -0.027 0.000 1.058 36 S CB 0.343 63.533 63.200 -0.018 0.000 0.882 36 S HN 0.739 nan 8.310 nan 0.000 0.498 37 R N 3.118 123.590 120.500 -0.046 0.000 2.282 37 R HA 0.168 4.508 4.340 -0.000 0.000 0.195 37 R C 2.357 178.510 176.300 -0.244 0.000 0.909 37 R CA 0.520 56.541 56.100 -0.132 0.000 1.039 37 R CB -0.331 29.885 30.300 -0.141 0.000 1.015 37 R HN 0.748 nan 8.270 nan 0.000 0.513 38 G N 0.706 109.428 108.800 -0.130 0.000 2.442 38 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 38 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 38 G C 1.290 176.123 174.900 -0.112 0.000 1.141 38 G CA 0.937 45.983 45.100 -0.091 0.000 0.763 38 G HN 0.422 nan 8.290 nan 0.000 0.554 39 G N -0.003 108.761 108.800 -0.059 0.000 2.920 39 G HA2 0.198 4.158 3.960 -0.000 0.000 0.208 39 G HA3 0.198 4.158 3.960 -0.000 0.000 0.208 39 G C 1.578 176.434 174.900 -0.072 0.000 1.159 39 G CA -0.072 45.007 45.100 -0.035 0.000 0.784 39 G HN 0.409 nan 8.290 nan 0.000 0.535 40 L N -0.002 121.133 121.223 -0.147 0.000 2.005 40 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 40 L C 2.870 179.687 176.870 -0.089 0.000 1.072 40 L CA 0.738 55.502 54.840 -0.126 0.000 0.744 40 L CB -0.504 41.456 42.059 -0.165 0.000 0.895 40 L HN 0.096 nan 8.230 nan 0.000 0.433 41 V N -0.163 119.671 119.914 -0.132 0.000 2.307 41 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 41 V C -0.226 175.928 176.094 0.101 0.000 1.045 41 V CA 1.802 64.129 62.300 0.044 0.000 1.024 41 V CB -1.468 30.486 31.823 0.218 0.000 0.651 41 V HN 0.296 nan 8.190 nan 0.000 0.449 42 P HA -0.100 nan 4.420 nan 0.000 0.217 42 P C 1.696 179.013 177.300 0.028 0.000 1.150 42 P CA 1.765 64.918 63.100 0.088 0.000 0.832 42 P CB -0.272 31.477 31.700 0.082 0.000 0.787 43 G N 0.005 108.806 108.800 0.003 0.000 2.408 43 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 43 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 43 G C 1.619 176.518 174.900 -0.002 0.000 1.150 43 G CA 0.831 45.923 45.100 -0.014 0.000 0.776 43 G HN 0.296 nan 8.290 nan 0.000 0.542 44 A N 0.522 123.349 122.820 0.011 0.000 1.930 44 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 44 A C 2.410 180.007 177.584 0.022 0.000 1.175 44 A CA 1.103 53.149 52.037 0.016 0.000 0.627 44 A CB -0.334 18.678 19.000 0.020 0.000 0.815 44 A HN 0.354 nan 8.150 nan 0.000 0.443 45 L N -0.725 120.521 121.223 0.038 0.000 2.056 45 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 45 L C 2.531 179.410 176.870 0.015 0.000 1.078 45 L CA 0.859 55.722 54.840 0.038 0.000 0.749 45 L CB -0.489 41.609 42.059 0.067 0.000 0.901 45 L HN 0.366 nan 8.230 nan 0.000 0.433 46 L N -0.403 120.819 121.223 -0.002 0.000 2.056 46 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 46 L C 2.896 179.753 176.870 -0.021 0.000 1.078 46 L CA 1.093 55.917 54.840 -0.026 0.000 0.749 46 L CB -0.709 41.312 42.059 -0.064 0.000 0.901 46 L HN 0.240 nan 8.230 nan 0.000 0.433 47 A N -0.172 122.640 122.820 -0.013 0.000 1.940 47 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 47 A C 2.470 180.058 177.584 0.006 0.000 1.176 47 A CA 1.561 53.598 52.037 -0.001 0.000 0.631 47 A CB -0.519 18.486 19.000 0.008 0.000 0.814 47 A HN 0.267 nan 8.150 nan 0.000 0.446 48 R N -0.267 120.237 120.500 0.007 0.000 2.062 48 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 48 R C 1.702 178.007 176.300 0.009 0.000 1.128 48 R CA 1.577 57.682 56.100 0.008 0.000 0.960 48 R CB -0.387 29.918 30.300 0.009 0.000 0.855 48 R HN 0.497 nan 8.270 nan 0.000 0.432 49 E N 0.832 121.036 120.200 0.008 0.000 2.106 49 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 49 E C 2.072 178.681 176.600 0.015 0.000 0.984 49 E CA 0.896 57.302 56.400 0.010 0.000 0.806 49 E CB -0.112 29.592 29.700 0.007 0.000 0.750 49 E HN 0.375 nan 8.360 nan 0.000 0.458 50 L N -0.659 120.573 121.223 0.015 0.000 2.446 50 L HA 0.144 4.484 4.340 -0.000 0.000 0.219 50 L C 1.320 178.210 176.870 0.034 0.000 1.116 50 L CA 0.492 55.352 54.840 0.033 0.000 0.844 50 L CB -0.109 41.972 42.059 0.036 0.000 0.970 50 L HN 0.228 nan 8.230 nan 0.000 0.457 51 G N 0.992 109.806 108.800 0.023 0.000 2.137 51 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.237 51 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.237 51 G C 0.248 175.163 174.900 0.026 0.000 1.002 51 G CA -0.285 44.828 45.100 0.021 0.000 0.702 51 G HN 0.241 nan 8.290 nan 0.000 0.515 52 I N 0.042 120.628 120.570 0.027 0.000 2.474 52 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 52 I C 1.565 177.706 176.117 0.040 0.000 1.048 52 I CA -0.332 60.988 61.300 0.033 0.000 1.383 52 I CB 1.040 39.053 38.000 0.022 0.000 1.412 52 I HN 0.123 nan 8.210 nan 0.000 0.531 53 R N 2.489 123.023 120.500 0.057 0.000 2.250 53 R HA 0.059 4.399 4.340 -0.000 0.000 0.194 53 R C 0.469 176.818 176.300 0.081 0.000 0.927 53 R CA -0.047 56.085 56.100 0.053 0.000 1.052 53 R CB 0.112 30.435 30.300 0.037 0.000 1.055 53 R HN 0.571 nan 8.270 nan 0.000 0.537 54 H N 1.579 120.663 119.070 0.022 0.000 3.109 54 H HA 0.213 4.769 4.556 -0.000 0.000 0.266 54 H C -1.067 174.308 175.328 0.079 0.000 1.334 54 H CA -0.297 55.785 56.048 0.057 0.000 1.456 54 H CB 0.185 29.986 29.762 0.064 0.000 1.587 54 H HN -0.209 nan 8.280 nan 0.000 0.500 55 V N 5.468 125.486 119.914 0.173 0.000 2.409 55 V HA 0.193 4.313 4.120 -0.000 0.000 0.291 55 V C -0.048 176.122 176.094 0.126 0.000 1.020 55 V CA -0.682 61.711 62.300 0.154 0.000 0.848 55 V CB 1.519 33.380 31.823 0.063 0.000 0.990 55 V HN 0.769 nan 8.190 nan 0.000 0.430 56 D N 2.216 122.715 120.400 0.165 0.000 2.553 56 D HA 0.798 5.438 4.640 -0.000 0.000 0.249 56 D C -0.275 176.044 176.300 0.032 0.000 1.062 56 D CA -0.018 54.036 54.000 0.090 0.000 1.085 56 D CB 2.684 43.559 40.800 0.124 0.000 1.350 56 D HN 0.698 nan 8.370 nan 0.000 0.575 57 T N -2.793 111.768 114.554 0.011 0.000 2.883 57 T HA 0.627 4.977 4.350 -0.000 0.000 0.296 57 T C -1.254 173.456 174.700 0.016 0.000 1.117 57 T CA -0.850 61.252 62.100 0.003 0.000 1.006 57 T CB 1.359 70.229 68.868 0.004 0.000 1.191 57 T HN 0.156 nan 8.240 nan 0.000 0.508 58 V N 1.033 120.965 119.914 0.031 0.000 2.488 58 V HA 0.531 4.651 4.120 -0.000 0.000 0.293 58 V C -1.065 175.062 176.094 0.055 0.000 1.027 58 V CA -0.717 61.629 62.300 0.076 0.000 0.862 58 V CB 0.353 32.272 31.823 0.159 0.000 1.008 58 V HN 1.278 nan 8.190 nan 0.000 0.428 59 C N 7.923 127.248 119.300 0.043 0.000 2.239 59 C HA 0.621 5.081 4.460 -0.000 0.000 0.325 59 C C 0.125 175.132 174.990 0.028 0.000 1.231 59 C CA -0.765 58.270 59.018 0.028 0.000 1.652 59 C CB -0.656 27.095 27.740 0.018 0.000 2.284 59 C HN 0.716 nan 8.230 nan 0.000 0.499 60 I N 3.180 123.766 120.570 0.027 0.000 2.418 60 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 60 I C 0.509 176.637 176.117 0.018 0.000 1.008 60 I CA 0.196 61.509 61.300 0.020 0.000 1.104 60 I CB 1.430 39.442 38.000 0.020 0.000 1.264 60 I HN 0.786 nan 8.210 nan 0.000 0.438 61 S N 4.256 119.964 115.700 0.013 0.000 2.457 61 S HA 0.794 5.264 4.470 -0.000 0.000 0.289 61 S C 0.111 174.713 174.600 0.004 0.000 1.163 61 S CA -0.390 57.819 58.200 0.014 0.000 1.078 61 S CB 0.901 64.111 63.200 0.017 0.000 0.987 61 S HN 0.777 nan 8.310 nan 0.000 0.482 62 S N 0.214 115.914 115.700 0.001 0.000 2.593 62 S HA 0.891 5.361 4.470 -0.000 0.000 0.297 62 S C -0.336 174.236 174.600 -0.046 0.000 1.112 62 S CA -0.434 57.752 58.200 -0.023 0.000 1.043 62 S CB 0.481 63.673 63.200 -0.013 0.000 1.054 62 S HN 2.042 nan 8.310 nan 0.000 0.516 63 Y N 1.134 121.360 120.300 -0.124 0.000 2.287 63 Y HA 0.541 5.091 4.550 -0.000 0.000 0.325 63 Y C -1.074 174.537 175.900 -0.483 0.000 1.139 63 Y CA -1.535 56.432 58.100 -0.222 0.000 1.167 63 Y CB 0.197 38.559 38.460 -0.162 0.000 1.158 63 Y HN 0.758 nan 8.280 nan 0.000 0.434 64 D N 3.504 123.735 120.400 -0.283 0.000 2.343 64 D HA 0.234 4.874 4.640 -0.000 0.000 0.255 64 D C -0.675 175.520 176.300 -0.176 0.000 1.187 64 D CA 0.498 54.362 54.000 -0.225 0.000 0.875 64 D CB 0.764 41.523 40.800 -0.068 0.000 1.136 64 D HN 0.701 nan 8.370 nan 0.000 0.469 65 H N 3.303 122.378 119.070 0.009 0.000 2.539 65 H HA 0.160 4.716 4.556 -0.000 0.000 0.247 65 H C 0.683 176.014 175.328 0.005 0.000 1.363 65 H CA -0.577 55.474 56.048 0.006 0.000 1.371 65 H CB 0.353 30.118 29.762 0.005 0.000 1.438 65 H HN 0.487 nan 8.280 nan 0.000 0.523 66 D N 1.242 121.703 120.400 0.102 0.000 4.529 66 D HA -0.265 4.375 4.640 -0.000 0.000 0.151 66 D C 1.176 177.497 176.300 0.035 0.000 0.685 66 D CA 1.893 55.926 54.000 0.056 0.000 1.198 66 D CB -0.826 40.005 40.800 0.052 0.000 0.658 66 D HN 0.583 nan 8.370 nan 0.000 0.542 67 N N 2.186 120.906 118.700 0.033 0.000 2.236 67 N HA 0.002 4.742 4.740 -0.000 0.000 0.196 67 N C 0.207 175.726 175.510 0.015 0.000 1.114 67 N CA 0.371 53.433 53.050 0.019 0.000 0.859 67 N CB 0.599 39.096 38.487 0.016 0.000 0.982 67 N HN 0.513 nan 8.380 nan 0.000 0.493 68 Q N 0.235 120.050 119.800 0.024 0.000 2.377 68 Q HA 0.455 4.795 4.340 -0.000 0.000 0.271 68 Q C -1.323 174.660 176.000 -0.028 0.000 1.077 68 Q CA -0.898 54.912 55.803 0.013 0.000 0.820 68 Q CB 2.348 31.108 28.738 0.036 0.000 1.347 68 Q HN 0.098 nan 8.270 nan 0.000 0.444 69 R N 1.389 121.861 120.500 -0.047 0.000 2.532 69 R HA 0.268 4.608 4.340 -0.000 0.000 0.295 69 R C -1.310 174.939 176.300 -0.085 0.000 0.968 69 R CA -0.289 55.751 56.100 -0.100 0.000 0.916 69 R CB 1.445 31.707 30.300 -0.064 0.000 1.124 69 R HN 0.605 nan 8.270 nan 0.000 0.463 70 E N 5.040 125.153 120.200 -0.145 0.000 2.114 70 E HA 0.236 4.586 4.350 -0.000 0.000 0.266 70 E C -1.112 175.462 176.600 -0.043 0.000 0.896 70 E CA -0.500 55.868 56.400 -0.053 0.000 0.750 70 E CB 0.813 30.523 29.700 0.016 0.000 1.121 70 E HN 0.488 nan 8.360 nan 0.000 0.413 71 L N 3.333 124.543 121.223 -0.021 0.000 2.307 71 L HA 0.609 4.949 4.340 -0.000 0.000 0.282 71 L C 0.049 176.916 176.870 -0.005 0.000 1.051 71 L CA -0.459 54.371 54.840 -0.016 0.000 0.804 71 L CB 1.358 43.405 42.059 -0.021 0.000 1.197 71 L HN 0.532 nan 8.230 nan 0.000 0.431 72 K N 2.745 123.144 120.400 -0.001 0.000 2.601 72 K HA 0.578 4.898 4.320 -0.000 0.000 0.249 72 K C -1.091 175.510 176.600 0.003 0.000 0.966 72 K CA -0.530 55.759 56.287 0.003 0.000 0.827 72 K CB 1.518 34.025 32.500 0.013 0.000 1.178 72 K HN 0.320 nan 8.250 nan 0.000 0.437 73 V N 4.477 124.389 119.914 -0.002 0.000 2.405 73 V HA 0.122 4.242 4.120 -0.000 0.000 0.264 73 V C 1.050 177.147 176.094 0.005 0.000 1.048 73 V CA -0.409 61.891 62.300 0.000 0.000 0.966 73 V CB 0.718 32.534 31.823 -0.010 0.000 1.015 73 V HN 0.845 nan 8.190 nan 0.000 0.477 74 L N 3.687 124.916 121.223 0.011 0.000 2.131 74 L HA 0.228 4.568 4.340 -0.000 0.000 0.206 74 L C 1.038 177.915 176.870 0.012 0.000 1.087 74 L CA 1.509 56.356 54.840 0.011 0.000 0.767 74 L CB -0.340 41.727 42.059 0.013 0.000 0.917 74 L HN 0.604 nan 8.230 nan 0.000 0.441 75 K N -0.013 120.397 120.400 0.017 0.000 2.578 75 K HA 0.409 4.729 4.320 -0.000 0.000 0.269 75 K C -1.456 175.166 176.600 0.037 0.000 0.941 75 K CA -0.569 55.731 56.287 0.022 0.000 0.847 75 K CB 2.310 34.821 32.500 0.019 0.000 1.397 75 K HN 0.170 nan 8.250 nan 0.000 0.422 76 R N 1.105 121.633 120.500 0.045 0.000 2.698 76 R HA 0.754 5.094 4.340 -0.000 0.000 0.275 76 R C -1.059 175.302 176.300 0.101 0.000 1.001 76 R CA -0.867 55.288 56.100 0.091 0.000 0.896 76 R CB 1.607 31.948 30.300 0.068 0.000 1.218 76 R HN 0.492 nan 8.270 nan 0.000 0.462 77 A N 1.441 124.356 122.820 0.159 0.000 2.407 77 A HA 0.502 4.822 4.320 -0.000 0.000 0.248 77 A C 0.329 177.987 177.584 0.123 0.000 1.082 77 A CA 0.197 52.281 52.037 0.078 0.000 0.785 77 A CB 0.150 19.103 19.000 -0.078 0.000 1.020 77 A HN 0.969 nan 8.150 nan 0.000 0.489 78 E N 0.093 120.316 120.200 0.038 0.000 2.373 78 E HA 0.525 4.875 4.350 -0.000 0.000 0.263 78 E C 0.903 177.515 176.600 0.019 0.000 1.073 78 E CA 0.377 56.797 56.400 0.032 0.000 0.894 78 E CB 0.210 29.924 29.700 0.023 0.000 1.008 78 E HN 2.657 nan 8.360 nan 0.000 0.420 79 G N 0.762 109.582 108.800 0.033 0.000 2.660 79 G HA2 0.002 3.962 3.960 -0.000 0.000 0.247 79 G HA3 0.002 3.962 3.960 -0.000 0.000 0.247 79 G C 0.023 174.977 174.900 0.090 0.000 1.328 79 G CA 0.610 45.733 45.100 0.039 0.000 0.884 79 G HN 1.394 nan 8.290 nan 0.000 0.531 80 D N -1.006 119.457 120.400 0.106 0.000 2.402 80 D HA 0.459 5.099 4.640 -0.000 0.000 0.216 80 D C 1.640 178.095 176.300 0.258 0.000 1.128 80 D CA 0.980 55.064 54.000 0.139 0.000 0.833 80 D CB 0.104 40.947 40.800 0.072 0.000 0.971 80 D HN 2.215 nan 8.370 nan 0.000 0.503 81 G N 0.777 109.713 108.800 0.228 0.000 2.143 81 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.248 81 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.248 81 G C -0.039 175.037 174.900 0.292 0.000 0.991 81 G CA 0.110 45.302 45.100 0.154 0.000 0.689 81 G HN 0.561 nan 8.290 nan 0.000 0.522 82 E N 0.170 120.531 120.200 0.268 0.000 2.406 82 E HA 0.396 4.746 4.350 -0.000 0.000 0.258 82 E C 1.560 178.360 176.600 0.332 0.000 1.043 82 E CA 0.824 57.377 56.400 0.256 0.000 0.929 82 E CB -0.460 29.344 29.700 0.173 0.000 0.969 82 E HN 1.509 nan 8.360 nan 0.000 0.462 83 G N 3.861 112.833 108.800 0.286 0.000 2.159 83 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 83 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 83 G C -0.229 174.833 174.900 0.270 0.000 0.977 83 G CA 0.154 45.386 45.100 0.221 0.000 0.652 83 G HN 0.477 nan 8.290 nan 0.000 0.531 84 F N -0.161 119.924 119.950 0.225 0.000 2.483 84 F HA 0.749 5.276 4.527 -0.000 0.000 0.329 84 F C 0.834 176.651 175.800 0.029 0.000 1.064 84 F CA -1.156 56.908 58.000 0.107 0.000 0.986 84 F CB 1.329 40.312 39.000 -0.027 0.000 1.218 84 F HN -0.062 nan 8.300 nan 0.000 0.484 85 I N 2.889 123.474 120.570 0.024 0.000 2.354 85 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 85 I C -1.068 175.024 176.117 -0.040 0.000 1.007 85 I CA -0.750 60.443 61.300 -0.177 0.000 1.167 85 I CB 1.239 38.931 38.000 -0.514 0.000 1.320 85 I HN 0.091 nan 8.210 nan 0.000 0.458 86 V N 7.754 127.685 119.914 0.028 0.000 2.406 86 V HA 0.402 4.522 4.120 -0.000 0.000 0.272 86 V C 0.001 176.124 176.094 0.048 0.000 1.043 86 V CA -0.384 61.960 62.300 0.073 0.000 0.915 86 V CB 1.690 33.624 31.823 0.184 0.000 0.988 86 V HN 0.550 nan 8.190 nan 0.000 0.466 87 I N 3.789 124.353 120.570 -0.009 0.000 2.608 87 I HA 0.660 4.829 4.170 -0.000 0.000 0.295 87 I C -1.248 174.848 176.117 -0.034 0.000 1.049 87 I CA -0.244 60.994 61.300 -0.102 0.000 1.063 87 I CB 2.175 40.110 38.000 -0.109 0.000 1.248 87 I HN 0.591 nan 8.210 nan 0.000 0.424 88 D N 3.791 124.134 120.400 -0.095 0.000 2.523 88 D HA 0.225 4.865 4.640 -0.000 0.000 0.236 88 D C 0.070 176.374 176.300 0.007 0.000 1.094 88 D CA -0.285 53.719 54.000 0.006 0.000 0.942 88 D CB 1.999 42.863 40.800 0.106 0.000 1.447 88 D HN 0.636 nan 8.370 nan 0.000 0.479 89 D N 0.538 121.001 120.400 0.104 0.000 2.162 89 D HA 0.022 4.662 4.640 -0.000 0.000 0.203 89 D C 0.830 177.255 176.300 0.207 0.000 0.967 89 D CA 0.848 54.973 54.000 0.209 0.000 0.840 89 D CB 0.000 41.042 40.800 0.404 0.000 0.972 89 D HN 0.338 nan 8.370 nan 0.000 0.482 90 L N -2.501 118.802 121.223 0.133 0.000 2.720 90 L HA 0.634 4.974 4.340 -0.000 0.000 0.261 90 L C -1.309 175.584 176.870 0.038 0.000 1.046 90 L CA -1.541 53.357 54.840 0.097 0.000 0.886 90 L CB 2.243 44.352 42.059 0.083 0.000 1.493 90 L HN -0.139 nan 8.230 nan 0.000 0.407 91 V N -1.663 118.251 119.914 -0.000 0.000 2.443 91 V HA 0.590 4.710 4.120 -0.000 0.000 0.293 91 V C -0.438 175.634 176.094 -0.038 0.000 1.021 91 V CA -0.221 62.083 62.300 0.007 0.000 0.848 91 V CB 1.074 32.907 31.823 0.016 0.000 0.998 91 V HN 0.986 nan 8.190 nan 0.000 0.424 92 D N 3.986 124.370 120.400 -0.027 0.000 2.648 92 D HA -0.043 4.597 4.640 -0.000 0.000 0.261 92 D C 1.874 178.160 176.300 -0.022 0.000 1.261 92 D CA 2.042 56.019 54.000 -0.039 0.000 1.011 92 D CB 0.754 41.536 40.800 -0.030 0.000 1.092 92 D HN 0.728 nan 8.370 nan 0.000 0.417 93 T N -3.053 111.499 114.554 -0.003 0.000 3.051 93 T HA 0.314 4.664 4.350 -0.000 0.000 0.255 93 T C 1.570 176.268 174.700 -0.003 0.000 1.085 93 T CA 1.079 63.178 62.100 -0.002 0.000 1.109 93 T CB 0.604 69.476 68.868 0.006 0.000 0.921 93 T HN 0.384 nan 8.240 nan 0.000 0.488 94 G N 0.284 109.088 108.800 0.006 0.000 2.157 94 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.239 94 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.239 94 G C 1.057 175.958 174.900 0.002 0.000 0.982 94 G CA 0.063 45.171 45.100 0.013 0.000 0.650 94 G HN 0.861 nan 8.290 nan 0.000 0.527 95 G N 0.006 108.807 108.800 0.001 0.000 2.421 95 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.216 95 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.216 95 G C 1.660 176.550 174.900 -0.017 0.000 1.171 95 G CA 2.411 47.505 45.100 -0.009 0.000 0.775 95 G HN 0.671 nan 8.290 nan 0.000 0.543 96 T N 1.627 116.181 114.554 0.000 0.000 2.821 96 T HA 0.105 4.455 4.350 -0.000 0.000 0.267 96 T C 2.822 177.489 174.700 -0.054 0.000 1.046 96 T CA 1.319 63.416 62.100 -0.004 0.000 1.139 96 T CB -0.352 68.540 68.868 0.041 0.000 0.871 96 T HN 0.369 nan 8.240 nan 0.000 0.454 97 A N 1.301 124.095 122.820 -0.043 0.000 1.883 97 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 97 A C 2.584 180.001 177.584 -0.279 0.000 1.186 97 A CA 1.640 53.551 52.037 -0.210 0.000 0.624 97 A CB -1.171 17.846 19.000 0.029 0.000 0.822 97 A HN 0.353 nan 8.150 nan 0.000 0.444 98 V N -0.190 119.642 119.914 -0.138 0.000 2.332 98 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 98 V C 3.051 179.067 176.094 -0.129 0.000 1.055 98 V CA 2.038 64.268 62.300 -0.117 0.000 1.038 98 V CB -1.335 30.448 31.823 -0.067 0.000 0.651 98 V HN 0.640 nan 8.190 nan 0.000 0.450 99 A N 0.036 122.789 122.820 -0.112 0.000 1.902 99 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 99 A C 2.161 179.666 177.584 -0.131 0.000 1.181 99 A CA 1.738 53.714 52.037 -0.102 0.000 0.623 99 A CB -0.458 18.500 19.000 -0.070 0.000 0.818 99 A HN 0.404 nan 8.150 nan 0.000 0.443 100 I N -0.608 119.862 120.570 -0.167 0.000 2.252 100 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 100 I C 2.480 178.497 176.117 -0.166 0.000 1.102 100 I CA 1.597 62.808 61.300 -0.150 0.000 1.385 100 I CB -1.159 36.693 38.000 -0.247 0.000 1.064 100 I HN 0.300 nan 8.210 nan 0.000 0.414 101 R N 1.601 121.938 120.500 -0.271 0.000 2.159 101 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 101 R C 2.282 178.515 176.300 -0.112 0.000 1.131 101 R CA 1.925 57.913 56.100 -0.187 0.000 0.982 101 R CB -0.612 29.572 30.300 -0.194 0.000 0.868 101 R HN 0.500 nan 8.270 nan 0.000 0.453 102 E N -0.095 120.026 120.200 -0.131 0.000 2.112 102 E HA -0.050 4.299 4.350 -0.000 0.000 0.190 102 E C 1.922 178.418 176.600 -0.173 0.000 0.979 102 E CA 1.433 57.761 56.400 -0.120 0.000 0.814 102 E CB -0.493 29.143 29.700 -0.108 0.000 0.762 102 E HN 0.525 nan 8.360 nan 0.000 0.460 103 M N -1.166 118.275 119.600 -0.266 0.000 2.288 103 M HA 0.119 4.599 4.480 -0.000 0.000 0.266 103 M C 0.012 175.877 176.300 -0.725 0.000 1.072 103 M CA 0.860 55.843 55.300 -0.528 0.000 1.132 103 M CB 0.367 32.549 32.600 -0.697 0.000 1.386 103 M HN 0.364 nan 8.290 nan 0.000 0.432 104 Y N -0.418 119.844 120.300 -0.063 0.000 2.662 104 Y HA 0.288 4.838 4.550 -0.000 0.000 0.358 104 Y C -1.853 174.037 175.900 -0.017 0.000 1.041 104 Y CA -2.523 55.556 58.100 -0.036 0.000 1.184 104 Y CB -0.189 38.254 38.460 -0.028 0.000 1.114 104 Y HN 0.014 nan 8.280 nan 0.000 0.650 105 P HA -0.110 nan 4.420 nan 0.000 0.223 105 P C 0.535 177.896 177.300 0.102 0.000 1.151 105 P CA 1.240 64.376 63.100 0.059 0.000 0.787 105 P CB 0.536 32.249 31.700 0.021 0.000 0.788 106 K N -0.592 119.889 120.400 0.135 0.000 2.374 106 K HA 0.307 4.627 4.320 -0.000 0.000 0.196 106 K C 0.904 177.634 176.600 0.216 0.000 1.023 106 K CA -0.284 56.097 56.287 0.156 0.000 1.103 106 K CB 0.396 32.980 32.500 0.141 0.000 0.848 106 K HN 0.070 nan 8.250 nan 0.000 0.528 107 A N 0.880 123.839 122.820 0.232 0.000 2.302 107 A HA 0.197 4.517 4.320 -0.000 0.000 0.285 107 A C -0.976 176.783 177.584 0.293 0.000 1.105 107 A CA -0.349 51.850 52.037 0.270 0.000 0.816 107 A CB 0.199 19.330 19.000 0.219 0.000 1.067 107 A HN 0.299 nan 8.150 nan 0.000 0.489 108 H N 0.951 120.144 119.070 0.205 0.000 2.820 108 H HA 0.413 4.969 4.556 -0.000 0.000 0.278 108 H C -1.204 174.204 175.328 0.134 0.000 1.142 108 H CA -0.280 55.869 56.048 0.168 0.000 1.346 108 H CB -0.043 29.806 29.762 0.144 0.000 1.438 108 H HN 0.444 nan 8.280 nan 0.000 0.473 109 F N 7.218 127.067 119.950 -0.169 0.000 2.424 109 F HA 0.374 4.901 4.527 -0.000 0.000 0.356 109 F C -0.702 174.988 175.800 -0.184 0.000 1.110 109 F CA -0.575 57.348 58.000 -0.127 0.000 1.161 109 F CB 0.052 39.017 39.000 -0.059 0.000 1.115 109 F HN 0.337 nan 8.300 nan 0.000 0.507 110 V N 2.508 122.029 119.914 -0.654 0.000 3.040 110 V HA 0.955 5.075 4.120 -0.000 0.000 0.312 110 V C -0.575 175.151 176.094 -0.613 0.000 1.115 110 V CA -0.250 61.728 62.300 -0.535 0.000 0.998 110 V CB 1.464 33.130 31.823 -0.261 0.000 1.042 110 V HN 0.901 nan 8.190 nan 0.000 0.433 111 T N -0.712 113.617 114.554 -0.374 0.000 2.812 111 T HA 0.630 4.980 4.350 -0.000 0.000 0.294 111 T C 0.300 174.901 174.700 -0.164 0.000 1.159 111 T CA -0.640 61.305 62.100 -0.258 0.000 1.008 111 T CB 1.811 70.544 68.868 -0.224 0.000 1.289 111 T HN 0.499 nan 8.240 nan 0.000 0.514 112 I N -0.882 119.579 120.570 -0.183 0.000 2.556 112 I HA 0.314 4.484 4.170 -0.000 0.000 0.251 112 I C 0.264 176.049 176.117 -0.553 0.000 1.105 112 I CA 0.539 61.595 61.300 -0.406 0.000 1.436 112 I CB -0.615 37.047 38.000 -0.563 0.000 1.139 112 I HN 0.514 nan 8.210 nan 0.000 0.438 113 F N 0.637 120.555 119.950 -0.053 0.000 2.507 113 F HA 0.686 5.212 4.527 -0.000 0.000 0.327 113 F C 0.171 175.883 175.800 -0.146 0.000 1.068 113 F CA -0.942 56.998 58.000 -0.099 0.000 0.965 113 F CB 1.461 40.365 39.000 -0.159 0.000 1.192 113 F HN -0.114 nan 8.300 nan 0.000 0.476 114 A N 2.386 125.175 122.820 -0.050 0.000 2.456 114 A HA 0.573 4.893 4.320 -0.000 0.000 0.288 114 A C -0.986 176.436 177.584 -0.270 0.000 1.042 114 A CA -0.984 50.872 52.037 -0.302 0.000 0.738 114 A CB 0.980 19.465 19.000 -0.859 0.000 1.266 114 A HN 0.740 nan 8.150 nan 0.000 0.407 115 K N 2.842 123.129 120.400 -0.189 0.000 2.118 115 K HA 0.361 4.681 4.320 -0.000 0.000 0.264 115 K C -1.821 174.689 176.600 -0.150 0.000 1.000 115 K CA -1.897 54.301 56.287 -0.148 0.000 0.929 115 K CB 1.080 33.515 32.500 -0.108 0.000 1.021 115 K HN 0.271 nan 8.250 nan 0.000 0.463 116 P HA -0.309 nan 4.420 nan 0.000 0.217 116 P C 0.904 178.160 177.300 -0.074 0.000 1.158 116 P CA 1.780 64.827 63.100 -0.087 0.000 0.887 116 P CB 0.131 31.798 31.700 -0.054 0.000 0.792 117 A N -0.603 122.182 122.820 -0.058 0.000 1.883 117 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 117 A C 2.377 179.935 177.584 -0.043 0.000 1.186 117 A CA 2.169 54.182 52.037 -0.041 0.000 0.624 117 A CB -1.732 17.251 19.000 -0.028 0.000 0.822 117 A HN 0.334 nan 8.150 nan 0.000 0.444 118 G N -1.706 107.060 108.800 -0.057 0.000 3.042 118 G HA2 0.069 4.029 3.960 -0.000 0.000 0.212 118 G HA3 0.069 4.029 3.960 -0.000 0.000 0.212 118 G C 1.374 176.229 174.900 -0.075 0.000 1.166 118 G CA 0.561 45.635 45.100 -0.043 0.000 0.767 118 G HN 0.535 nan 8.290 nan 0.000 0.546 119 R N 0.886 121.301 120.500 -0.141 0.000 2.127 119 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 119 R C -0.502 175.739 176.300 -0.098 0.000 1.134 119 R CA 1.300 57.266 56.100 -0.223 0.000 0.975 119 R CB -0.486 29.652 30.300 -0.269 0.000 0.865 119 R HN 0.265 nan 8.270 nan 0.000 0.447 120 P HA 0.006 nan 4.420 nan 0.000 0.241 120 P C 0.447 177.762 177.300 0.025 0.000 1.191 120 P CA 0.795 63.895 63.100 0.001 0.000 0.771 120 P CB 0.216 31.916 31.700 -0.000 0.000 0.929 121 L N -1.442 119.801 121.223 0.034 0.000 2.509 121 L HA 0.070 4.410 4.340 -0.000 0.000 0.222 121 L C 0.909 177.889 176.870 0.183 0.000 1.123 121 L CA -0.015 54.871 54.840 0.077 0.000 0.856 121 L CB -0.188 41.910 42.059 0.064 0.000 0.985 121 L HN -0.115 nan 8.230 nan 0.000 0.456 122 V N -4.534 115.471 119.914 0.152 0.000 2.617 122 V HA 0.312 4.432 4.120 -0.000 0.000 0.298 122 V C 0.557 176.692 176.094 0.068 0.000 1.048 122 V CA -0.662 61.732 62.300 0.156 0.000 0.964 122 V CB 1.694 33.504 31.823 -0.022 0.000 1.004 122 V HN -0.001 nan 8.190 nan 0.000 0.466 123 D N 1.279 121.667 120.400 -0.020 0.000 2.234 123 D HA 0.105 4.745 4.640 -0.000 0.000 0.205 123 D C 0.138 176.393 176.300 -0.075 0.000 0.962 123 D CA 1.521 55.452 54.000 -0.115 0.000 0.855 123 D CB 0.354 40.883 40.800 -0.452 0.000 0.951 123 D HN 0.843 nan 8.370 nan 0.000 0.500 124 D N -1.662 118.695 120.400 -0.072 0.000 2.745 124 D HA 0.167 4.807 4.640 -0.000 0.000 0.221 124 D C -1.444 174.874 176.300 0.031 0.000 1.237 124 D CA -0.638 53.364 54.000 0.004 0.000 0.781 124 D CB 1.010 41.821 40.800 0.019 0.000 1.575 124 D HN -0.061 nan 8.370 nan 0.000 0.482 125 Y N -0.030 120.197 120.300 -0.123 0.000 2.728 125 Y HA 0.693 5.243 4.550 -0.000 0.000 0.330 125 Y C -0.675 175.133 175.900 -0.153 0.000 1.234 125 Y CA -0.782 57.221 58.100 -0.161 0.000 1.070 125 Y CB 0.412 38.779 38.460 -0.155 0.000 1.300 125 Y HN 0.047 nan 8.280 nan 0.000 0.467 126 V N -0.277 119.496 119.914 -0.234 0.000 3.090 126 V HA 0.242 4.362 4.120 -0.000 0.000 0.237 126 V C -0.287 175.626 176.094 -0.302 0.000 1.209 126 V CA 0.397 62.494 62.300 -0.338 0.000 1.209 126 V CB 1.029 32.681 31.823 -0.285 0.000 0.971 126 V HN 0.563 nan 8.190 nan 0.000 0.477 127 V N 1.078 120.893 119.914 -0.165 0.000 2.495 127 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 127 V C -1.062 175.133 176.094 0.169 0.000 1.031 127 V CA -0.811 61.438 62.300 -0.085 0.000 0.871 127 V CB 1.877 33.554 31.823 -0.244 0.000 0.988 127 V HN 0.293 nan 8.190 nan 0.000 0.432 128 D N 4.617 125.103 120.400 0.143 0.000 2.295 128 D HA 0.402 5.042 4.640 -0.000 0.000 0.248 128 D C -0.671 175.592 176.300 -0.062 0.000 1.154 128 D CA -0.017 54.043 54.000 0.099 0.000 0.857 128 D CB 1.780 42.646 40.800 0.109 0.000 1.117 128 D HN 0.178 nan 8.370 nan 0.000 0.468 129 I N 3.607 124.108 120.570 -0.116 0.000 2.509 129 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 129 I C -2.301 173.730 176.117 -0.144 0.000 1.020 129 I CA -2.523 58.651 61.300 -0.209 0.000 1.088 129 I CB 1.671 39.499 38.000 -0.287 0.000 1.267 129 I HN -0.078 nan 8.210 nan 0.000 0.430 130 P HA 0.162 nan 4.420 nan 0.000 0.272 130 P C 0.466 177.727 177.300 -0.064 0.000 1.223 130 P CA -0.154 62.904 63.100 -0.070 0.000 0.784 130 P CB 0.906 32.579 31.700 -0.044 0.000 0.923 131 Q N 1.812 121.588 119.800 -0.041 0.000 2.124 131 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 131 Q C 0.938 176.938 176.000 0.001 0.000 0.977 131 Q CA 2.247 58.035 55.803 -0.026 0.000 0.850 131 Q CB -0.750 27.977 28.738 -0.017 0.000 0.901 131 Q HN 0.561 nan 8.270 nan 0.000 0.429 132 D N -2.153 118.252 120.400 0.008 0.000 2.349 132 D HA -0.019 4.621 4.640 -0.000 0.000 0.224 132 D C -0.265 176.067 176.300 0.053 0.000 1.029 132 D CA 0.299 54.318 54.000 0.031 0.000 0.879 132 D CB 0.015 40.828 40.800 0.021 0.000 0.906 132 D HN -0.086 nan 8.370 nan 0.000 0.528 133 T N 0.745 115.318 114.554 0.032 0.000 2.771 133 T HA 0.071 4.421 4.350 -0.000 0.000 0.291 133 T C -0.904 173.841 174.700 0.075 0.000 0.954 133 T CA -0.784 61.346 62.100 0.049 0.000 1.045 133 T CB 0.811 69.673 68.868 -0.010 0.000 0.917 133 T HN 0.224 nan 8.240 nan 0.000 0.484 134 W N 5.963 127.233 121.300 -0.051 0.000 2.331 134 W HA 0.433 5.092 4.660 -0.000 0.000 0.306 134 W C -1.164 175.304 176.519 -0.086 0.000 1.162 134 W CA -1.069 56.235 57.345 -0.068 0.000 1.232 134 W CB 0.309 29.736 29.460 -0.055 0.000 1.235 134 W HN 0.555 nan 8.180 nan 0.000 0.479 135 I N 5.252 125.367 120.570 -0.758 0.000 2.379 135 I HA -0.038 4.132 4.170 -0.000 0.000 0.290 135 I C 0.128 175.815 176.117 -0.717 0.000 1.063 135 I CA 0.114 61.020 61.300 -0.657 0.000 1.351 135 I CB 0.847 38.382 38.000 -0.776 0.000 1.410 135 I HN 0.352 nan 8.210 nan 0.000 0.505 136 E N 6.838 126.818 120.200 -0.368 0.000 2.014 136 E HA 0.132 4.482 4.350 -0.000 0.000 0.275 136 E C -0.563 175.777 176.600 -0.434 0.000 0.997 136 E CA -0.465 55.778 56.400 -0.262 0.000 0.804 136 E CB 0.483 30.131 29.700 -0.087 0.000 1.090 136 E HN 0.329 nan 8.360 nan 0.000 0.401 137 Q N 4.190 123.629 119.800 -0.602 0.000 2.417 137 Q HA 0.119 4.459 4.340 -0.000 0.000 0.241 137 Q C -1.705 173.680 176.000 -1.025 0.000 1.008 137 Q CA -1.675 53.525 55.803 -1.005 0.000 0.901 137 Q CB 0.434 28.241 28.738 -1.552 0.000 1.259 137 Q HN 0.407 nan 8.270 nan 0.000 0.489 138 P HA -0.132 nan 4.420 nan 0.000 0.217 138 P C 0.831 177.631 177.300 -0.832 0.000 1.150 138 P CA 1.346 63.729 63.100 -1.194 0.000 0.832 138 P CB -0.144 30.281 31.700 -2.125 0.000 0.787 139 W N -0.527 120.481 121.300 -0.487 0.000 2.611 139 W HA 0.051 4.711 4.660 -0.000 0.000 0.251 139 W C 0.568 177.100 176.519 0.021 0.000 1.265 139 W CA 0.549 57.869 57.345 -0.041 0.000 1.295 139 W CB -1.560 27.940 29.460 0.067 0.000 1.129 139 W HN -0.112 nan 8.180 nan 0.000 0.630 140 D N 0.238 120.580 120.400 -0.097 0.000 2.349 140 D HA 0.119 4.759 4.640 -0.000 0.000 0.214 140 D C 0.906 177.203 176.300 -0.005 0.000 1.063 140 D CA 0.564 54.574 54.000 0.017 0.000 0.847 140 D CB 0.040 40.826 40.800 -0.023 0.000 0.933 140 D HN 0.237 nan 8.370 nan 0.000 0.513 141 M N -0.594 118.973 119.600 -0.054 0.000 2.861 141 M HA 0.619 5.099 4.480 -0.000 0.000 0.294 141 M C 0.239 176.576 176.300 0.060 0.000 1.185 141 M CA -0.746 54.540 55.300 -0.023 0.000 0.809 141 M CB 2.633 35.175 32.600 -0.097 0.000 1.722 141 M HN -0.140 nan 8.290 nan 0.000 0.496 142 G N -0.335 108.502 108.800 0.061 0.000 2.579 142 G HA2 0.503 4.463 3.960 -0.000 0.000 0.292 142 G HA3 0.503 4.463 3.960 -0.000 0.000 0.292 142 G C -1.949 172.996 174.900 0.074 0.000 1.484 142 G CA -0.667 44.494 45.100 0.102 0.000 0.813 142 G HN 0.482 nan 8.290 nan 0.000 0.515 143 V N 1.382 121.348 119.914 0.086 0.000 2.372 143 V HA 0.516 4.635 4.120 -0.000 0.000 0.261 143 V C 0.705 176.839 176.094 0.067 0.000 1.055 143 V CA -0.167 62.172 62.300 0.065 0.000 0.930 143 V CB 0.128 31.991 31.823 0.068 0.000 1.031 143 V HN 1.094 nan 8.190 nan 0.000 0.479 144 V N 2.464 122.413 119.914 0.059 0.000 3.141 144 V HA 0.670 4.790 4.120 -0.000 0.000 0.312 144 V C -0.501 175.653 176.094 0.099 0.000 1.157 144 V CA -1.287 61.067 62.300 0.090 0.000 1.041 144 V CB 1.950 33.826 31.823 0.087 0.000 1.071 144 V HN 0.495 nan 8.190 nan 0.000 0.441 145 F N 1.784 121.741 119.950 0.013 0.000 2.572 145 F HA 0.562 5.089 4.527 -0.000 0.000 0.370 145 F C -0.118 175.686 175.800 0.006 0.000 1.103 145 F CA 0.347 58.353 58.000 0.009 0.000 1.286 145 F CB 0.687 39.691 39.000 0.008 0.000 1.105 145 F HN 0.410 nan 8.300 nan 0.000 0.583 146 V N 7.770 127.158 119.914 -0.876 0.000 2.443 146 V HA 0.299 4.419 4.120 -0.000 0.000 0.293 146 V C -2.067 173.486 176.094 -0.902 0.000 1.021 146 V CA -1.729 60.202 62.300 -0.616 0.000 0.848 146 V CB 1.399 33.034 31.823 -0.313 0.000 0.998 146 V HN 0.688 nan 8.190 nan 0.000 0.424 147 P HA 0.223 nan 4.420 nan 0.000 0.267 147 P C -2.474 174.719 177.300 -0.179 0.000 1.200 147 P CA -0.604 62.346 63.100 -0.250 0.000 0.772 147 P CB -0.136 31.570 31.700 0.011 0.000 0.855 148 P HA 0.121 nan 4.420 nan 0.000 0.269 148 P C 0.867 178.144 177.300 -0.039 0.000 1.215 148 P CA 0.028 63.094 63.100 -0.057 0.000 0.780 148 P CB 0.339 32.035 31.700 -0.007 0.000 0.898 149 I N -0.433 120.114 120.570 -0.038 0.000 2.756 149 I HA -0.134 4.036 4.170 -0.000 0.000 0.262 149 I C 0.936 177.045 176.117 -0.014 0.000 1.225 149 I CA 1.163 62.446 61.300 -0.028 0.000 1.472 149 I CB -0.311 37.672 38.000 -0.028 0.000 1.094 149 I HN 0.395 nan 8.210 nan 0.000 0.454 150 S N -0.859 114.836 115.700 -0.008 0.000 2.595 150 S HA 0.627 5.097 4.470 -0.000 0.000 0.281 150 S C 0.068 174.673 174.600 0.009 0.000 1.117 150 S CA -0.442 57.759 58.200 0.000 0.000 0.873 150 S CB 1.836 65.035 63.200 -0.001 0.000 1.108 150 S HN 0.087 nan 8.310 nan 0.000 0.477 151 G N -0.021 108.786 108.800 0.012 0.000 4.098 151 G HA2 0.527 4.487 3.960 -0.000 0.000 0.300 151 G HA3 0.527 4.487 3.960 -0.000 0.000 0.300 151 G C 0.500 175.410 174.900 0.015 0.000 1.187 151 G CA -0.111 45.000 45.100 0.019 0.000 0.964 151 G HN 1.049 nan 8.290 nan 0.000 0.559 152 R N 0.000 120.507 120.500 0.012 0.000 2.786 152 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 152 R CA 0.000 56.106 56.100 0.010 0.000 0.921 152 R CB 0.000 30.304 30.300 0.007 0.000 0.687 152 R HN 0.000 nan 8.270 nan 0.000 0.535