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 1ir2_1_O DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL SDEQIAAQVD YIVANGWIPC LEFAESDKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKSARD WQPANKRSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.364 176.300 0.106 0.000 1.140 2 M CA 0.000 55.345 55.300 0.075 0.000 0.988 2 M CB 0.000 32.657 32.600 0.094 0.000 1.302 3 V N 2.257 122.224 119.914 0.089 0.000 2.370 3 V HA 0.332 4.452 4.120 -0.000 0.000 0.279 3 V C -0.274 175.909 176.094 0.149 0.000 1.029 3 V CA -0.513 61.856 62.300 0.115 0.000 0.870 3 V CB 1.742 33.604 31.823 0.065 0.000 0.984 3 V HN 0.865 nan 8.190 nan 0.000 0.451 4 W N 4.519 125.829 121.300 0.017 0.000 2.469 4 W HA 0.106 4.766 4.660 -0.000 0.000 0.321 4 W C 0.557 177.084 176.519 0.014 0.000 1.415 4 W CA 0.146 57.505 57.345 0.023 0.000 1.308 4 W CB 1.061 30.545 29.460 0.040 0.000 1.368 4 W HN 0.596 nan 8.180 nan 0.000 0.546 5 T N 8.068 122.449 114.554 -0.287 0.000 2.870 5 T HA 0.112 4.462 4.350 -0.000 0.000 0.300 5 T C -1.014 173.622 174.700 -0.107 0.000 0.989 5 T CA -1.174 60.819 62.100 -0.178 0.000 1.139 5 T CB 1.293 70.025 68.868 -0.226 0.000 0.920 5 T HN 0.398 nan 8.240 nan 0.000 0.537 6 P HA 0.182 nan 4.420 nan 0.000 0.257 6 P C -0.200 177.094 177.300 -0.011 0.000 1.241 6 P CA -0.018 63.101 63.100 0.032 0.000 0.816 6 P CB 0.338 32.068 31.700 0.051 0.000 1.150 7 V N 1.595 121.482 119.914 -0.044 0.000 2.407 7 V HA 0.195 4.315 4.120 -0.000 0.000 0.278 7 V C 0.552 176.607 176.094 -0.065 0.000 1.037 7 V CA -0.473 61.798 62.300 -0.049 0.000 0.900 7 V CB -0.366 31.427 31.823 -0.050 0.000 0.983 7 V HN 0.191 nan 8.190 nan 0.000 0.459 8 N N 3.300 121.973 118.700 -0.044 0.000 2.714 8 N HA -0.214 4.526 4.740 -0.000 0.000 0.252 8 N C 0.231 175.722 175.510 -0.031 0.000 1.014 8 N CA 0.534 53.566 53.050 -0.030 0.000 0.735 8 N CB -0.574 37.883 38.487 -0.050 0.000 0.924 8 N HN 0.735 nan 8.380 nan 0.000 0.540 9 N N 0.618 119.304 118.700 -0.022 0.000 2.541 9 N HA 0.167 4.907 4.740 -0.000 0.000 0.297 9 N C -0.774 174.769 175.510 0.055 0.000 1.503 9 N CA -0.335 52.704 53.050 -0.019 0.000 0.919 9 N CB 0.489 38.911 38.487 -0.108 0.000 1.305 9 N HN 0.142 nan 8.380 nan 0.000 0.501 10 K N 0.378 120.830 120.400 0.086 0.000 2.436 10 K HA 0.178 4.498 4.320 -0.000 0.000 0.275 10 K C 0.363 177.083 176.600 0.199 0.000 0.999 10 K CA 0.397 56.722 56.287 0.063 0.000 0.980 10 K CB 0.425 32.905 32.500 -0.033 0.000 0.919 10 K HN 0.169 nan 8.250 nan 0.000 0.484 11 M N 1.849 121.540 119.600 0.151 0.000 2.852 11 M HA 0.421 4.901 4.480 -0.000 0.000 0.301 11 M C -0.534 175.874 176.300 0.180 0.000 1.229 11 M CA -0.401 55.015 55.300 0.194 0.000 0.832 11 M CB 0.771 33.465 32.600 0.156 0.000 1.726 11 M HN 0.471 nan 8.290 nan 0.000 0.497 12 F N 0.725 120.781 119.950 0.177 0.000 2.541 12 F HA 0.225 4.752 4.527 -0.000 0.000 0.368 12 F C 0.298 176.145 175.800 0.078 0.000 1.530 12 F CA -0.073 58.000 58.000 0.122 0.000 1.102 12 F CB 0.473 39.540 39.000 0.111 0.000 1.382 12 F HN 0.521 nan 8.300 nan 0.000 0.541 13 E N -1.003 119.288 120.200 0.152 0.000 3.454 13 E HA -0.252 4.098 4.350 -0.000 0.000 0.262 13 E C 0.052 176.719 176.600 0.111 0.000 1.466 13 E CA 1.166 57.618 56.400 0.087 0.000 2.118 13 E CB -1.012 28.676 29.700 -0.019 0.000 2.041 13 E HN 0.218 nan 8.360 nan 0.000 0.490 14 T N 1.438 115.973 114.554 -0.033 0.000 2.718 14 T HA 0.032 4.382 4.350 -0.000 0.000 0.265 14 T C 0.623 175.266 174.700 -0.095 0.000 1.014 14 T CA 1.325 63.299 62.100 -0.211 0.000 1.172 14 T CB -0.469 68.117 68.868 -0.471 0.000 1.007 14 T HN 0.406 nan 8.240 nan 0.000 0.500 15 F N 0.478 120.505 119.950 0.128 0.000 2.544 15 F HA -0.286 4.241 4.527 -0.000 0.000 0.389 15 F C 2.019 177.908 175.800 0.149 0.000 0.588 15 F CA 0.762 58.816 58.000 0.091 0.000 1.461 15 F CB -2.757 36.222 39.000 -0.034 0.000 1.995 15 F HN 0.686 nan 8.300 nan 0.000 0.282 16 S N -1.358 114.572 115.700 0.382 0.000 2.481 16 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 16 S C 1.376 176.105 174.600 0.215 0.000 0.996 16 S CA 1.236 59.615 58.200 0.297 0.000 0.942 16 S CB -0.527 62.852 63.200 0.299 0.000 0.768 16 S HN 0.442 nan 8.310 nan 0.000 0.520 17 Y N 1.483 121.911 120.300 0.214 0.000 2.466 17 Y HA 0.493 5.043 4.550 -0.000 0.000 0.272 17 Y C 0.826 176.834 175.900 0.180 0.000 1.169 17 Y CA -0.557 57.671 58.100 0.213 0.000 1.285 17 Y CB -0.128 38.436 38.460 0.174 0.000 1.078 17 Y HN 0.224 nan 8.280 nan 0.000 0.523 18 L N 0.132 121.513 121.223 0.263 0.000 2.365 18 L HA 0.427 4.767 4.340 -0.000 0.000 0.267 18 L C -2.093 174.841 176.870 0.107 0.000 1.033 18 L CA -2.284 52.649 54.840 0.155 0.000 0.802 18 L CB 0.623 42.733 42.059 0.084 0.000 1.267 18 L HN -0.173 nan 8.230 nan 0.000 0.457 19 P HA 0.149 nan 4.420 nan 0.000 0.272 19 P C -2.482 174.838 177.300 0.033 0.000 1.223 19 P CA -0.879 62.254 63.100 0.054 0.000 0.784 19 P CB -0.219 31.499 31.700 0.030 0.000 0.923 20 P HA -0.041 nan 4.420 nan 0.000 0.261 20 P C -0.352 176.934 177.300 -0.025 0.000 1.165 20 P CA 0.634 63.749 63.100 0.025 0.000 0.759 20 P CB 0.136 31.863 31.700 0.044 0.000 0.772 21 L N 2.259 123.446 121.223 -0.059 0.000 2.453 21 L HA 0.087 4.427 4.340 -0.000 0.000 0.272 21 L C 1.197 178.024 176.870 -0.072 0.000 1.182 21 L CA 0.016 54.783 54.840 -0.121 0.000 0.858 21 L CB 0.143 42.075 42.059 -0.211 0.000 1.120 21 L HN 0.482 nan 8.230 nan 0.000 0.474 22 S N 0.638 116.291 115.700 -0.078 0.000 2.652 22 S HA 0.151 4.621 4.470 -0.000 0.000 0.270 22 S C 0.637 175.214 174.600 -0.039 0.000 1.243 22 S CA -0.917 57.255 58.200 -0.047 0.000 0.999 22 S CB 1.425 64.597 63.200 -0.046 0.000 0.973 22 S HN 0.580 nan 8.310 nan 0.000 0.544 23 D N 0.694 121.082 120.400 -0.020 0.000 2.149 23 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 23 D C 1.656 177.951 176.300 -0.008 0.000 0.990 23 D CA 1.552 55.549 54.000 -0.005 0.000 0.839 23 D CB -0.221 40.577 40.800 -0.003 0.000 0.948 23 D HN 0.862 nan 8.370 nan 0.000 0.460 24 E N 0.578 120.765 120.200 -0.022 0.000 2.072 24 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 24 E C 1.965 178.539 176.600 -0.043 0.000 0.985 24 E CA 0.786 57.171 56.400 -0.025 0.000 0.801 24 E CB 0.139 29.822 29.700 -0.029 0.000 0.750 24 E HN 0.302 nan 8.360 nan 0.000 0.452 25 Q N 0.129 119.882 119.800 -0.078 0.000 2.119 25 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 25 Q C 2.323 178.241 176.000 -0.137 0.000 0.972 25 Q CA 1.301 57.021 55.803 -0.139 0.000 0.847 25 Q CB -0.026 28.590 28.738 -0.204 0.000 0.903 25 Q HN 0.416 nan 8.270 nan 0.000 0.433 26 I N 0.588 121.113 120.570 -0.075 0.000 2.252 26 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 26 I C 2.402 178.581 176.117 0.104 0.000 1.102 26 I CA 0.880 62.203 61.300 0.038 0.000 1.385 26 I CB -0.396 37.678 38.000 0.124 0.000 1.064 26 I HN 0.155 nan 8.210 nan 0.000 0.414 27 A N 0.794 123.648 122.820 0.057 0.000 1.933 27 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 27 A C 2.527 180.152 177.584 0.069 0.000 1.175 27 A CA 1.779 53.854 52.037 0.064 0.000 0.628 27 A CB -0.697 18.324 19.000 0.035 0.000 0.814 27 A HN 0.437 nan 8.150 nan 0.000 0.444 28 A N -1.163 121.677 122.820 0.034 0.000 1.930 28 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 28 A C 2.100 179.741 177.584 0.094 0.000 1.175 28 A CA 1.524 53.581 52.037 0.033 0.000 0.627 28 A CB -0.374 18.607 19.000 -0.031 0.000 0.815 28 A HN 0.493 nan 8.150 nan 0.000 0.443 29 Q N -0.324 119.543 119.800 0.111 0.000 2.119 29 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 29 Q C 2.288 178.491 176.000 0.339 0.000 0.972 29 Q CA 1.436 57.392 55.803 0.255 0.000 0.847 29 Q CB -0.655 28.263 28.738 0.299 0.000 0.903 29 Q HN 0.494 nan 8.270 nan 0.000 0.433 30 V N 1.825 121.891 119.914 0.254 0.000 2.358 30 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 30 V C 1.728 177.921 176.094 0.165 0.000 1.047 30 V CA 1.788 64.208 62.300 0.200 0.000 1.035 30 V CB -0.462 31.447 31.823 0.143 0.000 0.658 30 V HN 0.231 nan 8.190 nan 0.000 0.452 31 D N -0.900 119.589 120.400 0.148 0.000 2.144 31 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 31 D C 1.951 178.338 176.300 0.145 0.000 0.984 31 D CA 1.403 55.472 54.000 0.115 0.000 0.834 31 D CB -0.232 40.625 40.800 0.095 0.000 0.955 31 D HN 0.534 nan 8.370 nan 0.000 0.465 32 Y N 1.454 121.794 120.300 0.067 0.000 2.181 32 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 32 Y C 2.204 178.135 175.900 0.052 0.000 1.146 32 Y CA 0.896 59.035 58.100 0.067 0.000 1.164 32 Y CB -0.407 38.145 38.460 0.152 0.000 0.982 32 Y HN -0.077 nan 8.280 nan 0.000 0.515 33 I N -1.405 119.267 120.570 0.170 0.000 2.142 33 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 33 I C 2.253 178.333 176.117 -0.063 0.000 1.078 33 I CA 1.488 62.883 61.300 0.157 0.000 1.343 33 I CB -0.715 37.423 38.000 0.230 0.000 1.046 33 I HN 0.004 nan 8.210 nan 0.000 0.405 34 V N 1.109 121.009 119.914 -0.023 0.000 2.343 34 V HA -0.302 3.817 4.120 -0.000 0.000 0.247 34 V C 2.708 178.711 176.094 -0.152 0.000 1.051 34 V CA 1.978 64.244 62.300 -0.057 0.000 1.036 34 V CB -1.041 30.779 31.823 -0.005 0.000 0.654 34 V HN 0.516 nan 8.190 nan 0.000 0.451 35 A N 0.095 122.809 122.820 -0.176 0.000 1.978 35 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 35 A C 1.914 179.266 177.584 -0.387 0.000 1.170 35 A CA 1.900 53.809 52.037 -0.213 0.000 0.636 35 A CB -0.507 18.408 19.000 -0.141 0.000 0.810 35 A HN 0.629 nan 8.150 nan 0.000 0.448 36 N N -0.924 117.356 118.700 -0.700 0.000 2.336 36 N HA 0.133 4.873 4.740 -0.000 0.000 0.189 36 N C 0.989 175.938 175.510 -0.936 0.000 1.113 36 N CA 0.824 53.222 53.050 -1.086 0.000 0.858 36 N CB 0.402 37.510 38.487 -2.299 0.000 0.970 36 N HN 0.599 nan 8.380 nan 0.000 0.471 37 G N 0.752 109.249 108.800 -0.505 0.000 2.179 37 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 37 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 37 G C -0.180 174.679 174.900 -0.069 0.000 1.010 37 G CA -0.104 44.857 45.100 -0.231 0.000 0.736 37 G HN 0.233 nan 8.290 nan 0.000 0.513 38 W N -0.598 120.692 121.300 -0.017 0.000 2.253 38 W HA 0.663 5.323 4.660 -0.000 0.000 0.348 38 W C 0.798 177.332 176.519 0.025 0.000 1.229 38 W CA -1.608 55.741 57.345 0.007 0.000 1.335 38 W CB 0.236 29.677 29.460 -0.031 0.000 1.165 38 W HN 0.052 nan 8.180 nan 0.000 0.631 39 I N 4.739 125.492 120.570 0.305 0.000 2.291 39 I HA 0.125 4.295 4.170 -0.000 0.000 0.290 39 I C -1.740 174.415 176.117 0.062 0.000 1.050 39 I CA -1.888 59.512 61.300 0.166 0.000 1.245 39 I CB 0.647 38.760 38.000 0.188 0.000 1.405 39 I HN -0.184 nan 8.210 nan 0.000 0.478 40 P HA 0.113 nan 4.420 nan 0.000 0.275 40 P C -0.756 176.514 177.300 -0.049 0.000 1.228 40 P CA -0.267 62.814 63.100 -0.031 0.000 0.786 40 P CB 1.810 33.518 31.700 0.013 0.000 0.927 41 C N 3.343 122.593 119.300 -0.084 0.000 3.171 41 C HA 0.578 5.038 4.460 -0.000 0.000 0.336 41 C C -1.280 173.716 174.990 0.009 0.000 1.198 41 C CA -0.527 58.496 59.018 0.009 0.000 1.319 41 C CB 0.495 28.306 27.740 0.118 0.000 1.682 41 C HN 0.493 nan 8.230 nan 0.000 0.497 42 L N 3.799 125.108 121.223 0.143 0.000 2.334 42 L HA 0.728 5.068 4.340 -0.000 0.000 0.273 42 L C -0.168 176.878 176.870 0.294 0.000 1.013 42 L CA -0.213 54.723 54.840 0.160 0.000 0.816 42 L CB 1.764 43.917 42.059 0.157 0.000 1.278 42 L HN 0.685 nan 8.230 nan 0.000 0.431 43 E N 1.878 122.254 120.200 0.294 0.000 2.393 43 E HA 0.650 5.000 4.350 -0.000 0.000 0.273 43 E C -1.627 175.324 176.600 0.586 0.000 0.918 43 E CA -0.657 55.986 56.400 0.406 0.000 0.773 43 E CB 3.002 32.883 29.700 0.302 0.000 1.275 43 E HN 0.359 nan 8.360 nan 0.000 0.451 44 F N -0.771 119.336 119.950 0.262 0.000 2.711 44 F HA 0.913 5.440 4.527 -0.000 0.000 0.313 44 F C -1.553 174.026 175.800 -0.368 0.000 1.141 44 F CA -1.120 56.872 58.000 -0.014 0.000 0.941 44 F CB 1.239 40.125 39.000 -0.189 0.000 1.349 44 F HN 0.543 nan 8.300 nan 0.000 0.464 45 A N 0.735 123.183 122.820 -0.619 0.000 2.594 45 A HA 0.583 4.903 4.320 -0.000 0.000 0.296 45 A C -1.159 176.202 177.584 -0.371 0.000 1.061 45 A CA -0.687 50.896 52.037 -0.757 0.000 0.689 45 A CB 1.253 19.366 19.000 -1.478 0.000 1.280 45 A HN 1.061 nan 8.150 nan 0.000 0.406 46 E N 1.160 121.236 120.200 -0.206 0.000 2.392 46 E HA 0.380 4.730 4.350 -0.000 0.000 0.256 46 E C 0.536 177.132 176.600 -0.007 0.000 1.145 46 E CA 0.043 56.420 56.400 -0.038 0.000 0.929 46 E CB 0.654 30.356 29.700 0.004 0.000 0.998 46 E HN 0.373 nan 8.360 nan 0.000 0.442 47 S N 1.240 117.016 115.700 0.127 0.000 2.372 47 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 47 S C 1.061 175.723 174.600 0.104 0.000 1.044 47 S CA 1.775 60.113 58.200 0.230 0.000 1.050 47 S CB -0.402 62.950 63.200 0.252 0.000 0.901 47 S HN 0.573 nan 8.310 nan 0.000 0.447 48 D N 0.586 121.027 120.400 0.068 0.000 2.350 48 D HA -0.014 4.626 4.640 -0.000 0.000 0.216 48 D C 1.105 177.414 176.300 0.015 0.000 0.968 48 D CA 0.753 54.787 54.000 0.056 0.000 0.894 48 D CB 0.030 40.859 40.800 0.049 0.000 0.909 48 D HN 0.295 nan 8.370 nan 0.000 0.520 49 K N -0.130 120.232 120.400 -0.063 0.000 2.455 49 K HA 0.332 4.652 4.320 -0.000 0.000 0.206 49 K C 1.167 177.640 176.600 -0.212 0.000 1.027 49 K CA -0.132 56.089 56.287 -0.112 0.000 1.113 49 K CB 1.232 33.632 32.500 -0.167 0.000 0.850 49 K HN -0.039 nan 8.250 nan 0.000 0.503 50 A N 0.199 122.864 122.820 -0.259 0.000 1.898 50 A HA 0.043 4.362 4.320 -0.000 0.000 0.214 50 A C 0.386 177.792 177.584 -0.296 0.000 1.183 50 A CA 0.922 52.703 52.037 -0.427 0.000 0.622 50 A CB -0.113 18.316 19.000 -0.952 0.000 0.824 50 A HN 0.177 nan 8.150 nan 0.000 0.444 51 Y N -0.794 119.488 120.300 -0.031 0.000 2.457 51 Y HA 0.450 5.000 4.550 -0.000 0.000 0.333 51 Y C 0.540 176.416 175.900 -0.040 0.000 1.119 51 Y CA -1.277 56.769 58.100 -0.090 0.000 1.143 51 Y CB 1.107 39.478 38.460 -0.148 0.000 1.230 51 Y HN 0.142 nan 8.280 nan 0.000 0.469 52 V N 0.548 120.508 119.914 0.076 0.000 2.788 52 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 52 V C 0.053 176.189 176.094 0.069 0.000 1.069 52 V CA -0.347 61.969 62.300 0.026 0.000 1.173 52 V CB 0.030 31.770 31.823 -0.138 0.000 0.925 52 V HN 0.832 nan 8.190 nan 0.000 0.492 53 S N 1.933 117.698 115.700 0.107 0.000 2.720 53 S HA 0.599 5.069 4.470 -0.000 0.000 0.287 53 S C -0.168 174.528 174.600 0.161 0.000 1.168 53 S CA -0.778 57.490 58.200 0.113 0.000 0.832 53 S CB 2.021 65.275 63.200 0.091 0.000 1.166 53 S HN 0.741 nan 8.310 nan 0.000 0.493 54 N N 0.497 119.272 118.700 0.124 0.000 2.194 54 N HA 0.066 4.806 4.740 -0.000 0.000 0.231 54 N C 1.122 176.646 175.510 0.024 0.000 1.247 54 N CA 0.141 53.261 53.050 0.116 0.000 0.884 54 N CB 0.391 38.937 38.487 0.098 0.000 1.146 54 N HN 0.812 nan 8.380 nan 0.000 0.516 55 E N 0.963 121.179 120.200 0.027 0.000 2.130 55 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 55 E C 0.978 177.515 176.600 -0.105 0.000 0.998 55 E CA 1.235 57.621 56.400 -0.024 0.000 0.806 55 E CB -0.382 29.322 29.700 0.006 0.000 0.738 55 E HN -0.024 nan 8.360 nan 0.000 0.459 56 S N 1.201 116.833 115.700 -0.113 0.000 2.447 56 S HA 0.065 4.535 4.470 -0.000 0.000 0.233 56 S C 2.001 176.097 174.600 -0.839 0.000 1.006 56 S CA 0.808 58.829 58.200 -0.299 0.000 0.957 56 S CB -0.246 62.877 63.200 -0.128 0.000 0.773 56 S HN 0.559 nan 8.310 nan 0.000 0.507 57 A N 1.282 123.570 122.820 -0.885 0.000 2.131 57 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 57 A C 1.892 179.122 177.584 -0.589 0.000 1.158 57 A CA 0.772 52.122 52.037 -1.146 0.000 0.665 57 A CB -0.708 18.023 19.000 -0.448 0.000 0.795 57 A HN 0.572 nan 8.150 nan 0.000 0.460 58 I N -0.980 119.371 120.570 -0.365 0.000 2.567 58 I HA -0.218 3.952 4.170 -0.000 0.000 0.257 58 I C 2.058 178.096 176.117 -0.132 0.000 1.184 58 I CA 1.129 62.322 61.300 -0.177 0.000 1.451 58 I CB -0.052 37.880 38.000 -0.115 0.000 1.089 58 I HN 0.303 nan 8.210 nan 0.000 0.441 59 R N -0.248 120.139 120.500 -0.189 0.000 2.317 59 R HA 0.102 4.442 4.340 -0.000 0.000 0.208 59 R C -0.130 176.292 176.300 0.203 0.000 0.914 59 R CA -0.129 55.967 56.100 -0.007 0.000 1.060 59 R CB 0.107 30.418 30.300 0.020 0.000 1.015 59 R HN 0.115 nan 8.270 nan 0.000 0.498 60 F N 0.107 119.997 119.950 -0.100 0.000 2.370 60 F HA 0.413 4.940 4.527 -0.000 0.000 0.324 60 F C 1.508 177.264 175.800 -0.072 0.000 1.116 60 F CA -1.636 56.298 58.000 -0.109 0.000 1.123 60 F CB 0.163 39.071 39.000 -0.153 0.000 1.238 60 F HN -0.064 nan 8.300 nan 0.000 0.536 61 G N -0.142 108.727 108.800 0.115 0.000 2.630 61 G HA2 0.206 4.166 3.960 -0.000 0.000 0.223 61 G HA3 0.206 4.166 3.960 -0.000 0.000 0.223 61 G C -0.381 174.547 174.900 0.046 0.000 1.434 61 G CA -0.495 44.631 45.100 0.043 0.000 1.057 61 G HN 0.464 nan 8.290 nan 0.000 0.570 62 S N 0.541 116.247 115.700 0.009 0.000 3.456 62 S HA 0.230 4.700 4.470 -0.000 0.000 0.229 62 S C 0.713 175.303 174.600 -0.016 0.000 1.416 62 S CA -0.137 58.069 58.200 0.010 0.000 1.197 62 S CB -0.265 62.936 63.200 0.002 0.000 1.201 62 S HN 0.863 nan 8.310 nan 0.000 0.479 63 V N -1.153 118.739 119.914 -0.038 0.000 2.909 63 V HA 0.282 4.402 4.120 -0.000 0.000 0.362 63 V C 1.193 177.233 176.094 -0.090 0.000 1.356 63 V CA -0.093 62.139 62.300 -0.113 0.000 1.195 63 V CB -0.265 31.410 31.823 -0.246 0.000 1.256 63 V HN 0.509 nan 8.190 nan 0.000 0.567 64 S N -1.206 114.535 115.700 0.068 0.000 2.561 64 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 64 S C 0.915 175.536 174.600 0.036 0.000 0.977 64 S CA 0.299 58.597 58.200 0.163 0.000 0.926 64 S CB -0.963 62.345 63.200 0.181 0.000 0.769 64 S HN 0.632 nan 8.310 nan 0.000 0.533 65 C N 2.499 121.796 119.300 -0.005 0.000 2.419 65 C HA 0.150 4.610 4.460 -0.000 0.000 0.398 65 C C 1.498 176.446 174.990 -0.070 0.000 1.498 65 C CA -0.037 58.962 59.018 -0.032 0.000 1.494 65 C CB -1.951 25.780 27.740 -0.015 0.000 2.485 65 C HN 0.810 nan 8.230 nan 0.000 0.608 66 L N 2.071 123.205 121.223 -0.150 0.000 4.001 66 L HA -0.241 4.098 4.340 -0.000 0.000 0.413 66 L C -0.208 176.474 176.870 -0.314 0.000 1.185 66 L CA 0.455 55.185 54.840 -0.183 0.000 0.963 66 L CB -1.557 40.497 42.059 -0.009 0.000 1.976 66 L HN 0.845 nan 8.230 nan 0.000 0.939 67 Y N 0.147 120.090 120.300 -0.594 0.000 2.352 67 Y HA 0.647 5.197 4.550 -0.000 0.000 0.339 67 Y C -0.467 175.048 175.900 -0.642 0.000 0.992 67 Y CA -0.763 57.122 58.100 -0.358 0.000 1.100 67 Y CB 1.005 39.459 38.460 -0.010 0.000 1.192 67 Y HN 0.027 nan 8.280 nan 0.000 0.458 68 Y N 3.203 123.126 120.300 -0.628 0.000 2.513 68 Y HA 0.314 4.864 4.550 -0.000 0.000 0.340 68 Y C -0.594 175.013 175.900 -0.490 0.000 1.055 68 Y CA -1.468 56.432 58.100 -0.333 0.000 1.020 68 Y CB 1.468 39.831 38.460 -0.162 0.000 1.301 68 Y HN 0.533 nan 8.280 nan 0.000 0.453 69 D N 1.866 122.259 120.400 -0.012 0.000 2.312 69 D HA 0.185 4.824 4.640 -0.000 0.000 0.248 69 D C -0.063 176.272 176.300 0.058 0.000 1.086 69 D CA 0.164 54.180 54.000 0.027 0.000 0.948 69 D CB 0.864 41.742 40.800 0.130 0.000 1.162 69 D HN 0.693 nan 8.370 nan 0.000 0.446 70 N N 0.315 119.069 118.700 0.089 0.000 2.925 70 N HA -0.183 4.557 4.740 -0.000 0.000 0.244 70 N C 0.927 176.540 175.510 0.172 0.000 1.000 70 N CA 0.560 53.699 53.050 0.148 0.000 0.895 70 N CB -0.805 37.759 38.487 0.128 0.000 1.119 70 N HN 0.468 nan 8.380 nan 0.000 0.569 71 R N -0.701 119.811 120.500 0.020 0.000 2.075 71 R HA 0.038 4.378 4.340 -0.000 0.000 0.226 71 R C 0.134 176.386 176.300 -0.080 0.000 1.114 71 R CA 0.843 56.870 56.100 -0.121 0.000 0.972 71 R CB -0.042 30.100 30.300 -0.265 0.000 0.869 71 R HN 0.161 nan 8.270 nan 0.000 0.437 72 Y N -0.371 119.973 120.300 0.073 0.000 2.359 72 Y HA -0.028 4.522 4.550 -0.000 0.000 0.330 72 Y C 0.311 176.390 175.900 0.297 0.000 1.143 72 Y CA -0.357 57.805 58.100 0.103 0.000 1.318 72 Y CB 0.342 38.840 38.460 0.063 0.000 1.234 72 Y HN -0.023 nan 8.280 nan 0.000 0.522 73 W N 0.200 121.556 121.300 0.094 0.000 3.075 73 W HA 0.497 5.157 4.660 -0.000 0.000 0.334 73 W C -0.516 175.908 176.519 -0.158 0.000 1.288 73 W CA -1.281 56.025 57.345 -0.065 0.000 1.095 73 W CB 0.448 29.864 29.460 -0.074 0.000 1.564 73 W HN 0.137 nan 8.180 nan 0.000 0.629 74 T N 2.413 116.844 114.554 -0.206 0.000 2.799 74 T HA 0.331 4.681 4.350 -0.000 0.000 0.286 74 T C -0.006 174.524 174.700 -0.283 0.000 0.973 74 T CA -0.559 61.276 62.100 -0.442 0.000 1.035 74 T CB 0.580 68.852 68.868 -0.994 0.000 0.932 74 T HN 0.246 nan 8.240 nan 0.000 0.469 75 M N 4.458 124.042 119.600 -0.028 0.000 2.217 75 M HA 0.189 4.669 4.480 -0.000 0.000 0.352 75 M C -0.459 176.054 176.300 0.355 0.000 1.376 75 M CA -0.446 54.953 55.300 0.166 0.000 1.107 75 M CB 0.485 33.153 32.600 0.112 0.000 1.723 75 M HN 0.712 nan 8.290 nan 0.000 0.461 76 W N 8.953 130.443 121.300 0.317 0.000 2.387 76 W HA 0.208 4.868 4.660 -0.000 0.000 0.310 76 W C -0.189 176.437 176.519 0.179 0.000 1.181 76 W CA -0.224 57.318 57.345 0.327 0.000 1.333 76 W CB 0.476 30.077 29.460 0.236 0.000 1.286 76 W HN 0.916 nan 8.180 nan 0.000 0.455 77 K N 1.958 122.109 120.400 -0.414 0.000 1.751 77 K HA -0.305 4.015 4.320 -0.000 0.000 0.134 77 K C -0.399 176.150 176.600 -0.085 0.000 1.167 77 K CA 1.483 57.560 56.287 -0.351 0.000 0.330 77 K CB -1.379 30.835 32.500 -0.477 0.000 0.663 77 K HN 0.545 nan 8.250 nan 0.000 0.817 78 L N 0.744 121.947 121.223 -0.035 0.000 2.359 78 L HA 0.470 4.810 4.340 -0.000 0.000 0.256 78 L C -2.506 174.346 176.870 -0.030 0.000 1.026 78 L CA -2.248 52.602 54.840 0.017 0.000 0.828 78 L CB 1.985 44.083 42.059 0.064 0.000 1.406 78 L HN 0.311 nan 8.230 nan 0.000 0.413 79 P HA 0.122 nan 4.420 nan 0.000 0.266 79 P C -0.588 176.411 177.300 -0.502 0.000 1.195 79 P CA 0.188 63.072 63.100 -0.360 0.000 0.768 79 P CB 0.343 31.619 31.700 -0.707 0.000 0.838 80 M N 2.782 122.221 119.600 -0.268 0.000 3.596 80 M HA 0.186 4.665 4.480 -0.000 0.000 0.219 80 M C -0.438 175.815 176.300 -0.079 0.000 1.471 80 M CA -0.162 55.069 55.300 -0.115 0.000 1.644 80 M CB -0.928 31.668 32.600 -0.006 0.000 1.083 80 M HN 0.187 nan 8.290 nan 0.000 0.579 81 F N 1.107 121.113 119.950 0.094 0.000 2.608 81 F HA 0.203 4.730 4.527 -0.000 0.000 0.380 81 F C 1.635 177.473 175.800 0.063 0.000 1.083 81 F CA 1.203 59.252 58.000 0.080 0.000 1.266 81 F CB -0.177 38.859 39.000 0.060 0.000 1.076 81 F HN 0.774 nan 8.300 nan 0.000 0.574 82 G N 1.226 110.170 108.800 0.241 0.000 2.184 82 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 82 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 82 G C 0.310 175.270 174.900 0.099 0.000 0.975 82 G CA -0.188 44.998 45.100 0.145 0.000 0.642 82 G HN 0.961 nan 8.290 nan 0.000 0.536 83 C N 1.004 120.360 119.300 0.093 0.000 2.648 83 C HA 0.639 5.099 4.460 -0.000 0.000 0.415 83 C C 1.689 176.710 174.990 0.051 0.000 1.366 83 C CA 0.296 59.354 59.018 0.066 0.000 1.756 83 C CB -0.336 27.439 27.740 0.058 0.000 2.549 83 C HN 0.514 nan 8.230 nan 0.000 0.597 84 R N 2.010 122.534 120.500 0.040 0.000 2.549 84 R HA 0.189 4.529 4.340 -0.000 0.000 0.344 84 R C -0.787 175.528 176.300 0.025 0.000 0.979 84 R CA -0.129 55.987 56.100 0.026 0.000 1.140 84 R CB 0.254 30.566 30.300 0.020 0.000 1.377 84 R HN 0.743 nan 8.270 nan 0.000 0.541 85 D N 1.116 121.536 120.400 0.033 0.000 2.453 85 D HA 0.159 4.799 4.640 -0.000 0.000 0.238 85 D C -1.555 174.768 176.300 0.038 0.000 1.088 85 D CA -2.450 51.569 54.000 0.032 0.000 0.854 85 D CB 1.742 42.561 40.800 0.032 0.000 1.076 85 D HN -0.160 nan 8.370 nan 0.000 0.533 86 P HA -0.175 nan 4.420 nan 0.000 0.219 86 P C 1.424 178.751 177.300 0.044 0.000 1.146 86 P CA 0.795 63.923 63.100 0.047 0.000 0.808 86 P CB 0.199 31.928 31.700 0.048 0.000 0.779 87 M N -0.264 119.358 119.600 0.037 0.000 2.296 87 M HA -0.107 4.373 4.480 -0.000 0.000 0.265 87 M C 2.381 178.703 176.300 0.037 0.000 1.064 87 M CA 1.331 56.651 55.300 0.033 0.000 1.109 87 M CB -1.700 30.917 32.600 0.027 0.000 1.396 87 M HN 0.103 nan 8.290 nan 0.000 0.430 88 Q N 0.282 120.107 119.800 0.041 0.000 2.079 88 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 88 Q C 1.940 177.974 176.000 0.056 0.000 0.974 88 Q CA 1.445 57.278 55.803 0.049 0.000 0.840 88 Q CB 0.223 28.991 28.738 0.051 0.000 0.898 88 Q HN 0.337 nan 8.270 nan 0.000 0.430 89 V N 1.042 120.987 119.914 0.052 0.000 2.358 89 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 89 V C 2.318 178.435 176.094 0.039 0.000 1.047 89 V CA 1.391 63.722 62.300 0.051 0.000 1.035 89 V CB -0.517 31.337 31.823 0.051 0.000 0.658 89 V HN 0.389 nan 8.190 nan 0.000 0.452 90 L N -0.557 120.688 121.223 0.037 0.000 2.083 90 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 90 L C 2.797 179.674 176.870 0.011 0.000 1.083 90 L CA 1.623 56.478 54.840 0.024 0.000 0.752 90 L CB -0.635 41.440 42.059 0.027 0.000 0.899 90 L HN 0.232 nan 8.230 nan 0.000 0.433 91 R N -0.280 120.234 120.500 0.024 0.000 2.096 91 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 91 R C 2.197 178.513 176.300 0.027 0.000 1.127 91 R CA 0.935 57.049 56.100 0.024 0.000 0.968 91 R CB -0.123 30.200 30.300 0.039 0.000 0.861 91 R HN 0.311 nan 8.270 nan 0.000 0.440 92 E N 0.678 120.909 120.200 0.052 0.000 2.150 92 E HA -0.110 4.239 4.350 -0.000 0.000 0.193 92 E C 1.981 178.519 176.600 -0.103 0.000 0.985 92 E CA 0.805 57.254 56.400 0.083 0.000 0.814 92 E CB -0.069 29.741 29.700 0.184 0.000 0.752 92 E HN 0.389 nan 8.360 nan 0.000 0.466 93 I N 0.312 120.825 120.570 -0.095 0.000 2.226 93 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 93 I C 2.304 178.302 176.117 -0.198 0.000 1.100 93 I CA 0.727 61.931 61.300 -0.160 0.000 1.374 93 I CB -0.232 37.719 38.000 -0.081 0.000 1.057 93 I HN -0.056 nan 8.210 nan 0.000 0.413 94 V N 1.037 120.875 119.914 -0.126 0.000 2.343 94 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 94 V C 2.698 178.693 176.094 -0.165 0.000 1.051 94 V CA 2.025 64.254 62.300 -0.118 0.000 1.036 94 V CB -0.991 30.796 31.823 -0.061 0.000 0.654 94 V HN 0.493 nan 8.190 nan 0.000 0.451 95 A N -1.048 121.682 122.820 -0.150 0.000 1.898 95 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 95 A C 2.434 179.722 177.584 -0.493 0.000 1.181 95 A CA 2.023 53.984 52.037 -0.127 0.000 0.620 95 A CB -1.179 17.899 19.000 0.130 0.000 0.819 95 A HN 0.611 nan 8.150 nan 0.000 0.442 96 C N 0.036 118.726 119.300 -1.016 0.000 2.436 96 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 96 C C 3.198 177.713 174.990 -0.792 0.000 1.241 96 C CA 2.373 60.337 59.018 -1.756 0.000 1.721 96 C CB -1.455 25.285 27.740 -1.666 0.000 2.043 96 C HN 0.736 nan 8.230 nan 0.000 0.472 97 T N -1.003 113.261 114.554 -0.483 0.000 2.881 97 T HA -0.207 4.143 4.350 -0.000 0.000 0.270 97 T C 1.869 176.430 174.700 -0.230 0.000 1.068 97 T CA 1.829 63.759 62.100 -0.283 0.000 1.131 97 T CB -0.527 68.217 68.868 -0.206 0.000 0.871 97 T HN 0.768 nan 8.240 nan 0.000 0.479 98 K N 1.422 121.676 120.400 -0.243 0.000 2.062 98 K HA 0.158 4.478 4.320 -0.000 0.000 0.205 98 K C 2.615 179.085 176.600 -0.217 0.000 1.051 98 K CA 0.975 57.154 56.287 -0.181 0.000 0.941 98 K CB -0.540 31.880 32.500 -0.134 0.000 0.719 98 K HN 0.372 nan 8.250 nan 0.000 0.440 99 A N 0.363 123.009 122.820 -0.289 0.000 1.969 99 A HA -0.012 4.307 4.320 -0.000 0.000 0.218 99 A C 0.473 177.597 177.584 -0.766 0.000 1.169 99 A CA 0.856 52.629 52.037 -0.440 0.000 0.635 99 A CB -0.129 18.699 19.000 -0.287 0.000 0.810 99 A HN 0.302 nan 8.150 nan 0.000 0.445 100 F N -0.507 119.284 119.950 -0.266 0.000 2.531 100 F HA 0.309 4.836 4.527 -0.000 0.000 0.333 100 F C -1.733 173.947 175.800 -0.200 0.000 1.292 100 F CA -1.792 56.074 58.000 -0.223 0.000 1.184 100 F CB 1.547 40.345 39.000 -0.336 0.000 1.426 100 F HN 0.071 nan 8.300 nan 0.000 0.559 101 P HA -0.090 nan 4.420 nan 0.000 0.226 101 P C 0.242 177.499 177.300 -0.071 0.000 1.153 101 P CA 1.263 64.314 63.100 -0.081 0.000 0.777 101 P CB 0.497 32.145 31.700 -0.087 0.000 0.794 102 D N -0.602 119.780 120.400 -0.030 0.000 2.402 102 D HA 0.270 4.910 4.640 -0.000 0.000 0.216 102 D C 0.692 176.955 176.300 -0.060 0.000 1.128 102 D CA -0.002 53.970 54.000 -0.047 0.000 0.833 102 D CB 0.833 41.629 40.800 -0.007 0.000 0.971 102 D HN 0.141 nan 8.370 nan 0.000 0.503 103 A N 0.080 122.876 122.820 -0.040 0.000 2.299 103 A HA 0.554 4.874 4.320 -0.000 0.000 0.332 103 A C -0.896 176.586 177.584 -0.169 0.000 1.131 103 A CA -0.524 51.488 52.037 -0.041 0.000 0.844 103 A CB 0.904 19.959 19.000 0.092 0.000 1.251 103 A HN -0.031 nan 8.150 nan 0.000 0.486 104 Y N -0.043 120.128 120.300 -0.214 0.000 2.309 104 Y HA 0.449 4.999 4.550 -0.000 0.000 0.327 104 Y C 0.266 176.102 175.900 -0.106 0.000 1.172 104 Y CA 0.391 58.342 58.100 -0.248 0.000 1.280 104 Y CB 1.325 39.549 38.460 -0.393 0.000 1.234 104 Y HN 0.333 nan 8.280 nan 0.000 0.512 105 V N 4.357 124.359 119.914 0.147 0.000 2.760 105 V HA 0.602 4.721 4.120 -0.000 0.000 0.309 105 V C -0.809 175.398 176.094 0.189 0.000 1.077 105 V CA -1.195 61.230 62.300 0.208 0.000 0.910 105 V CB 2.079 33.908 31.823 0.011 0.000 1.008 105 V HN 0.787 nan 8.190 nan 0.000 0.424 106 R N 3.538 124.160 120.500 0.203 0.000 2.686 106 R HA 0.841 5.181 4.340 -0.000 0.000 0.283 106 R C -1.761 174.446 176.300 -0.155 0.000 0.978 106 R CA -0.874 55.203 56.100 -0.037 0.000 0.897 106 R CB 2.271 32.482 30.300 -0.148 0.000 1.192 106 R HN 0.540 nan 8.270 nan 0.000 0.457 107 L N 3.444 124.437 121.223 -0.383 0.000 2.289 107 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 107 L C -0.576 175.997 176.870 -0.495 0.000 1.049 107 L CA -0.358 54.219 54.840 -0.439 0.000 0.804 107 L CB 1.696 43.389 42.059 -0.611 0.000 1.195 107 L HN 0.673 nan 8.230 nan 0.000 0.428 108 V N 2.071 121.763 119.914 -0.371 0.000 3.141 108 V HA 1.074 5.194 4.120 -0.000 0.000 0.312 108 V C -0.687 175.128 176.094 -0.466 0.000 1.157 108 V CA -0.257 61.779 62.300 -0.439 0.000 1.041 108 V CB 1.400 32.915 31.823 -0.514 0.000 1.071 108 V HN 1.194 nan 8.190 nan 0.000 0.441 109 A N 1.099 123.582 122.820 -0.562 0.000 2.520 109 A HA 0.904 5.224 4.320 -0.000 0.000 0.298 109 A C -1.513 175.716 177.584 -0.592 0.000 1.051 109 A CA -0.406 51.363 52.037 -0.446 0.000 0.690 109 A CB 1.404 20.341 19.000 -0.105 0.000 1.281 109 A HN 0.850 nan 8.150 nan 0.000 0.402 110 F N 1.063 120.977 119.950 -0.060 0.000 2.458 110 F HA 0.522 5.049 4.527 -0.000 0.000 0.330 110 F C 0.286 176.060 175.800 -0.043 0.000 1.082 110 F CA -0.590 57.366 58.000 -0.074 0.000 0.995 110 F CB 1.834 40.830 39.000 -0.008 0.000 1.170 110 F HN 0.541 nan 8.300 nan 0.000 0.478 111 D N 2.083 122.543 120.400 0.100 0.000 2.414 111 D HA 0.077 4.717 4.640 -0.000 0.000 0.232 111 D C 0.401 176.794 176.300 0.154 0.000 1.070 111 D CA -0.283 53.778 54.000 0.100 0.000 0.839 111 D CB 0.790 41.529 40.800 -0.101 0.000 1.079 111 D HN 0.652 nan 8.370 nan 0.000 0.521 112 N N 3.368 122.184 118.700 0.194 0.000 2.515 112 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 112 N C 0.766 176.334 175.510 0.097 0.000 1.109 112 N CA 0.525 53.657 53.050 0.137 0.000 0.903 112 N CB 0.270 38.846 38.487 0.148 0.000 0.969 112 N HN 0.390 nan 8.380 nan 0.000 0.450 113 Q N 1.068 120.934 119.800 0.110 0.000 2.062 113 Q HA 0.096 4.435 4.340 -0.000 0.000 0.196 113 Q C 1.298 177.335 176.000 0.062 0.000 0.967 113 Q CA 1.069 56.922 55.803 0.084 0.000 0.832 113 Q CB -0.010 28.788 28.738 0.101 0.000 0.899 113 Q HN 0.537 nan 8.270 nan 0.000 0.442 114 K N 0.760 121.196 120.400 0.061 0.000 2.393 114 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 114 K C 0.027 176.644 176.600 0.029 0.000 1.026 114 K CA -0.133 56.176 56.287 0.036 0.000 1.064 114 K CB 0.324 32.838 32.500 0.024 0.000 0.833 114 K HN 0.174 nan 8.250 nan 0.000 0.521 115 Q N 1.307 121.132 119.800 0.042 0.000 2.443 115 Q HA -0.196 4.144 4.340 -0.000 0.000 0.362 115 Q C -1.540 174.481 176.000 0.035 0.000 1.423 115 Q CA 0.145 55.970 55.803 0.037 0.000 1.037 115 Q CB -0.857 27.892 28.738 0.018 0.000 1.208 115 Q HN 0.132 nan 8.270 nan 0.000 0.334 116 V N 1.612 121.561 119.914 0.059 0.000 3.236 116 V HA 0.287 4.407 4.120 -0.000 0.000 0.287 116 V C -1.296 174.859 176.094 0.101 0.000 1.491 116 V CA -0.448 61.890 62.300 0.063 0.000 1.037 116 V CB 2.189 34.011 31.823 -0.002 0.000 1.160 116 V HN 0.548 nan 8.190 nan 0.000 0.453 117 Q N 2.315 122.185 119.800 0.117 0.000 2.297 117 Q HA 0.287 4.627 4.340 -0.000 0.000 0.267 117 Q C 0.396 176.271 176.000 -0.209 0.000 1.006 117 Q CA 0.179 55.957 55.803 -0.042 0.000 0.896 117 Q CB 1.013 29.694 28.738 -0.095 0.000 1.186 117 Q HN 0.750 nan 8.270 nan 0.000 0.392 118 I N 1.348 121.691 120.570 -0.379 0.000 4.018 118 I HA 0.267 4.437 4.170 -0.000 0.000 0.337 118 I C -0.290 175.580 176.117 -0.411 0.000 1.327 118 I CA -0.127 60.875 61.300 -0.498 0.000 1.100 118 I CB 0.089 37.495 38.000 -0.990 0.000 1.025 118 I HN 0.608 nan 8.210 nan 0.000 0.396 119 M N -0.612 118.799 119.600 -0.314 0.000 2.790 119 M HA 0.888 5.367 4.480 -0.000 0.000 0.272 119 M C -0.720 175.474 176.300 -0.176 0.000 1.168 119 M CA -0.295 54.910 55.300 -0.159 0.000 0.829 119 M CB 1.487 34.092 32.600 0.008 0.000 1.675 119 M HN 0.114 nan 8.290 nan 0.000 0.505 120 G N 1.208 109.960 108.800 -0.080 0.000 2.429 120 G HA2 0.609 4.569 3.960 -0.000 0.000 0.300 120 G HA3 0.609 4.569 3.960 -0.000 0.000 0.300 120 G C -1.980 172.925 174.900 0.009 0.000 1.598 120 G CA -0.391 44.600 45.100 -0.182 0.000 0.863 120 G HN 1.975 nan 8.290 nan 0.000 0.614 121 F N -0.529 119.398 119.950 -0.039 0.000 2.744 121 F HA 0.736 5.263 4.527 -0.000 0.000 0.311 121 F C -1.307 174.506 175.800 0.021 0.000 1.144 121 F CA -1.557 56.463 58.000 0.033 0.000 0.938 121 F CB 1.148 40.276 39.000 0.214 0.000 1.292 121 F HN 0.605 nan 8.300 nan 0.000 0.444 122 L N 2.609 123.973 121.223 0.234 0.000 2.416 122 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 122 L C 0.593 177.547 176.870 0.141 0.000 1.161 122 L CA 0.197 55.070 54.840 0.055 0.000 0.845 122 L CB 1.560 43.548 42.059 -0.119 0.000 1.119 122 L HN 0.803 nan 8.230 nan 0.000 0.464 123 V N 0.886 120.818 119.914 0.029 0.000 3.604 123 V HA 0.383 4.503 4.120 -0.000 0.000 0.277 123 V C 0.171 176.235 176.094 -0.050 0.000 1.399 123 V CA -0.018 62.308 62.300 0.043 0.000 1.034 123 V CB -0.339 31.491 31.823 0.012 0.000 0.824 123 V HN 0.840 nan 8.190 nan 0.000 0.439 124 Q N 1.036 120.771 119.800 -0.108 0.000 2.352 124 Q HA 0.518 4.858 4.340 -0.000 0.000 0.270 124 Q C -1.385 174.427 176.000 -0.313 0.000 1.006 124 Q CA -0.608 55.084 55.803 -0.185 0.000 0.880 124 Q CB 2.842 31.482 28.738 -0.164 0.000 1.392 124 Q HN 0.545 nan 8.270 nan 0.000 0.401 125 R N 4.189 124.431 120.500 -0.431 0.000 2.621 125 R HA 0.586 4.926 4.340 -0.000 0.000 0.292 125 R C -2.559 173.385 176.300 -0.593 0.000 0.969 125 R CA -1.732 53.936 56.100 -0.720 0.000 0.887 125 R CB 1.664 31.564 30.300 -0.666 0.000 1.180 125 R HN 0.440 nan 8.270 nan 0.000 0.450 126 P HA 0.005 nan 4.420 nan 0.000 0.267 126 P C -0.359 176.830 177.300 -0.185 0.000 1.200 126 P CA -0.225 62.659 63.100 -0.361 0.000 0.772 126 P CB 0.776 32.283 31.700 -0.322 0.000 0.855 127 K N 1.322 121.666 120.400 -0.092 0.000 2.280 127 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 127 K C 1.786 178.417 176.600 0.052 0.000 1.047 127 K CA 1.477 57.762 56.287 -0.004 0.000 0.942 127 K CB -0.723 31.773 32.500 -0.006 0.000 0.739 127 K HN 0.603 nan 8.250 nan 0.000 0.457 128 S N 0.321 116.041 115.700 0.033 0.000 2.527 128 S HA 0.140 4.610 4.470 -0.000 0.000 0.222 128 S C 1.010 175.686 174.600 0.128 0.000 0.985 128 S CA -0.027 58.215 58.200 0.068 0.000 0.921 128 S CB -0.141 63.089 63.200 0.050 0.000 0.772 128 S HN 0.199 nan 8.310 nan 0.000 0.529 129 A N 2.082 125.000 122.820 0.164 0.000 2.548 129 A HA 0.414 4.734 4.320 -0.000 0.000 0.247 129 A C 0.955 178.781 177.584 0.404 0.000 1.067 129 A CA -0.331 51.889 52.037 0.304 0.000 0.757 129 A CB 0.117 19.295 19.000 0.297 0.000 0.996 129 A HN 0.357 nan 8.150 nan 0.000 0.504 130 R N 1.642 122.321 120.500 0.299 0.000 2.600 130 R HA 0.068 4.408 4.340 -0.000 0.000 0.392 130 R C -0.501 175.877 176.300 0.130 0.000 1.032 130 R CA 0.335 56.524 56.100 0.148 0.000 1.139 130 R CB 0.489 30.832 30.300 0.071 0.000 1.400 130 R HN 0.893 nan 8.270 nan 0.000 0.566 131 D N -0.399 120.184 120.400 0.306 0.000 2.388 131 D HA -0.009 4.631 4.640 -0.000 0.000 0.221 131 D C 0.453 176.935 176.300 0.303 0.000 1.133 131 D CA -0.306 53.833 54.000 0.232 0.000 0.831 131 D CB 0.034 40.967 40.800 0.223 0.000 0.962 131 D HN 0.150 nan 8.370 nan 0.000 0.502 132 W N -0.331 121.020 121.300 0.084 0.000 2.992 132 W HA 0.695 5.355 4.660 -0.000 0.000 0.342 132 W C -0.906 175.618 176.519 0.008 0.000 1.176 132 W CA -0.973 56.415 57.345 0.071 0.000 1.118 132 W CB 0.405 29.955 29.460 0.151 0.000 1.457 132 W HN -0.367 nan 8.180 nan 0.000 0.573 133 Q N 1.841 121.598 119.800 -0.072 0.000 2.375 133 Q HA 0.441 4.781 4.340 -0.000 0.000 0.271 133 Q C -2.228 173.661 176.000 -0.185 0.000 1.074 133 Q CA -1.960 53.656 55.803 -0.313 0.000 0.808 133 Q CB 2.689 31.279 28.738 -0.246 0.000 1.327 133 Q HN 0.177 nan 8.270 nan 0.000 0.441 134 P HA 0.089 nan 4.420 nan 0.000 0.274 134 P C 0.087 177.363 177.300 -0.039 0.000 1.237 134 P CA 0.065 63.118 63.100 -0.078 0.000 0.793 134 P CB 0.741 32.358 31.700 -0.137 0.000 0.977 135 A N 2.946 125.785 122.820 0.032 0.000 1.927 135 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 135 A C 1.744 179.313 177.584 -0.024 0.000 1.185 135 A CA 2.376 54.426 52.037 0.022 0.000 0.639 135 A CB -1.809 17.225 19.000 0.057 0.000 0.820 135 A HN 0.829 nan 8.150 nan 0.000 0.451 136 N N -2.433 116.246 118.700 -0.035 0.000 2.461 136 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 136 N C 0.576 176.031 175.510 -0.092 0.000 1.134 136 N CA 0.260 53.282 53.050 -0.047 0.000 0.878 136 N CB 0.148 38.616 38.487 -0.032 0.000 0.972 136 N HN 0.178 nan 8.380 nan 0.000 0.456 137 K N 0.564 120.879 120.400 -0.141 0.000 2.447 137 K HA 0.191 4.511 4.320 -0.000 0.000 0.205 137 K C 1.045 177.477 176.600 -0.280 0.000 1.059 137 K CA -0.142 56.035 56.287 -0.185 0.000 1.065 137 K CB 0.550 32.936 32.500 -0.191 0.000 0.885 137 K HN 0.233 nan 8.250 nan 0.000 0.545 138 R N 0.979 121.262 120.500 -0.362 0.000 2.189 138 R HA -0.004 4.336 4.340 -0.000 0.000 0.218 138 R C 0.767 176.536 176.300 -0.885 0.000 1.074 138 R CA 0.708 56.377 56.100 -0.718 0.000 0.991 138 R CB 0.151 29.928 30.300 -0.872 0.000 0.883 138 R HN 0.078 nan 8.270 nan 0.000 0.457 139 S N -0.619 114.816 115.700 -0.441 0.000 2.570 139 S HA 0.636 5.105 4.470 -0.000 0.000 0.286 139 S C -0.281 174.250 174.600 -0.114 0.000 1.099 139 S CA -0.938 57.136 58.200 -0.209 0.000 0.913 139 S CB 2.255 65.478 63.200 0.039 0.000 1.085 139 S HN -0.010 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.878 119.914 -0.060 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.273 62.300 -0.045 0.000 1.235 140 V CB 0.000 31.787 31.823 -0.061 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556