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 1yj9_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EXXXRKPRAM GRASAWNSPQ VDVELILEEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.834 174.900 -0.109 0.000 0.946 1 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 2 I N -1.625 118.847 120.570 -0.164 0.000 3.276 2 I HA 0.818 4.988 4.170 0.000 0.000 0.306 2 I C 0.075 176.067 176.117 -0.209 0.000 1.060 2 I CA -0.526 60.636 61.300 -0.230 0.000 1.133 2 I CB 1.444 39.198 38.000 -0.410 0.000 1.473 2 I HN 0.381 nan 8.210 nan 0.000 0.649 3 S N -0.094 115.479 115.700 -0.213 0.000 2.564 3 S HA 0.453 4.923 4.470 0.000 0.000 0.274 3 S C -1.214 173.294 174.600 -0.152 0.000 1.124 3 S CA -0.489 57.628 58.200 -0.138 0.000 0.869 3 S CB 1.169 64.348 63.200 -0.035 0.000 1.105 3 S HN 0.454 nan 8.310 nan 0.000 0.472 4 Y N 2.408 122.685 120.300 -0.038 0.000 2.745 4 Y HA -0.018 4.532 4.550 0.000 0.000 0.335 4 Y C 2.062 177.938 175.900 -0.039 0.000 1.212 4 Y CA 0.085 58.172 58.100 -0.022 0.000 1.535 4 Y CB -0.038 38.415 38.460 -0.012 0.000 1.220 4 Y HN 0.828 nan 8.280 nan 0.000 0.531 5 S N 0.669 116.410 115.700 0.068 0.000 2.453 5 S HA 0.026 4.496 4.470 0.000 0.000 0.231 5 S C 0.534 175.108 174.600 -0.044 0.000 1.005 5 S CA 0.211 58.425 58.200 0.023 0.000 0.949 5 S CB -0.226 63.019 63.200 0.075 0.000 0.774 5 S HN 0.274 nan 8.310 nan 0.000 0.510 6 V N 1.607 121.451 119.914 -0.117 0.000 2.850 6 V HA 0.436 4.556 4.120 0.000 0.000 0.315 6 V C -0.262 175.789 176.094 -0.072 0.000 1.064 6 V CA -1.056 61.135 62.300 -0.183 0.000 0.979 6 V CB 1.796 33.355 31.823 -0.441 0.000 1.039 6 V HN 0.321 nan 8.190 nan 0.000 0.452 7 E N 1.374 121.532 120.200 -0.069 0.000 2.166 7 E HA 0.706 5.056 4.350 0.000 0.000 0.275 7 E C -0.469 176.094 176.600 -0.061 0.000 0.941 7 E CA -0.444 55.925 56.400 -0.051 0.000 0.784 7 E CB 2.121 31.799 29.700 -0.036 0.000 1.115 7 E HN 0.823 nan 8.360 nan 0.000 0.399 8 A N 2.481 125.255 122.820 -0.076 0.000 2.344 8 A HA 0.443 4.763 4.320 0.000 0.000 0.307 8 A C -0.945 176.606 177.584 -0.056 0.000 1.151 8 A CA -0.668 51.325 52.037 -0.074 0.000 0.842 8 A CB 1.348 20.282 19.000 -0.109 0.000 1.350 8 A HN 0.605 nan 8.150 nan 0.000 0.459 9 D N 0.328 120.703 120.400 -0.040 0.000 2.454 9 D HA 0.312 4.952 4.640 0.000 0.000 0.247 9 D C -1.751 174.552 176.300 0.006 0.000 1.129 9 D CA -1.631 52.361 54.000 -0.015 0.000 0.877 9 D CB 1.520 42.319 40.800 -0.001 0.000 1.082 9 D HN 0.150 nan 8.370 nan 0.000 0.537 10 P HA -0.200 nan 4.420 nan 0.000 0.219 10 P C 0.625 178.007 177.300 0.136 0.000 1.151 10 P CA 1.128 64.257 63.100 0.048 0.000 0.850 10 P CB 0.536 32.252 31.700 0.025 0.000 0.784 11 D N -0.502 119.966 120.400 0.112 0.000 2.269 11 D HA -0.044 4.596 4.640 0.000 0.000 0.208 11 D C 1.062 177.536 176.300 0.290 0.000 0.963 11 D CA 1.622 55.710 54.000 0.146 0.000 0.864 11 D CB -0.147 40.694 40.800 0.069 0.000 0.936 11 D HN 0.376 nan 8.370 nan 0.000 0.505 12 T N -2.233 112.456 114.554 0.225 0.000 3.633 12 T HA 0.335 4.685 4.350 0.000 0.000 0.278 12 T C -0.107 174.550 174.700 -0.071 0.000 0.991 12 T CA -0.595 61.615 62.100 0.183 0.000 1.036 12 T CB 0.779 69.705 68.868 0.096 0.000 1.148 12 T HN -0.158 nan 8.240 nan 0.000 0.501 13 T N 0.522 114.967 114.554 -0.182 0.000 3.003 13 T HA 0.641 4.991 4.350 0.000 0.000 0.354 13 T C -1.745 172.785 174.700 -0.284 0.000 1.651 13 T CA -0.039 61.883 62.100 -0.296 0.000 1.103 13 T CB 1.282 70.070 68.868 -0.134 0.000 1.450 13 T HN 0.725 nan 8.240 nan 0.000 0.484 14 A N 3.139 125.787 122.820 -0.288 0.000 2.354 14 A HA 0.968 5.288 4.320 0.000 0.000 0.321 14 A C -0.797 176.730 177.584 -0.096 0.000 1.125 14 A CA -0.697 51.246 52.037 -0.156 0.000 0.799 14 A CB 1.411 20.318 19.000 -0.156 0.000 1.293 14 A HN 0.747 nan 8.150 nan 0.000 0.452 15 K N -0.645 119.722 120.400 -0.055 0.000 2.444 15 K HA 0.822 5.142 4.320 0.000 0.000 0.252 15 K C -1.097 175.565 176.600 0.104 0.000 0.993 15 K CA -0.626 55.651 56.287 -0.017 0.000 0.847 15 K CB 2.686 35.032 32.500 -0.257 0.000 1.340 15 K HN 1.130 nan 8.250 nan 0.000 0.446 16 A N 1.835 124.796 122.820 0.234 0.000 2.582 16 A HA 0.617 4.937 4.320 0.000 0.000 0.297 16 A C -1.514 176.147 177.584 0.128 0.000 1.059 16 A CA -0.700 51.432 52.037 0.159 0.000 0.705 16 A CB 1.262 20.306 19.000 0.074 0.000 1.279 16 A HN 0.574 nan 8.150 nan 0.000 0.404 17 M N 1.687 121.314 119.600 0.044 0.000 2.593 17 M HA 0.586 5.066 4.480 0.000 0.000 0.290 17 M C -1.504 174.751 176.300 -0.075 0.000 1.244 17 M CA -0.513 54.750 55.300 -0.063 0.000 0.857 17 M CB 2.389 34.912 32.600 -0.129 0.000 1.738 17 M HN 0.635 nan 8.290 nan 0.000 0.461 18 L N 1.938 123.095 121.223 -0.110 0.000 2.365 18 L HA 0.626 4.966 4.340 0.000 0.000 0.273 18 L C -0.658 176.163 176.870 -0.082 0.000 1.000 18 L CA -0.904 53.876 54.840 -0.100 0.000 0.819 18 L CB 1.751 43.722 42.059 -0.147 0.000 1.284 18 L HN 0.571 nan 8.230 nan 0.000 0.418 19 R N 1.953 122.417 120.500 -0.059 0.000 2.740 19 R HA 0.285 4.625 4.340 0.000 0.000 0.282 19 R C -0.264 176.014 176.300 -0.037 0.000 0.969 19 R CA -0.822 55.247 56.100 -0.052 0.000 0.918 19 R CB 1.534 31.806 30.300 -0.046 0.000 1.175 19 R HN 0.619 nan 8.270 nan 0.000 0.464 20 E N 1.389 121.568 120.200 -0.036 0.000 2.170 20 E HA -0.259 4.091 4.350 0.000 0.000 0.214 20 E C -0.354 176.237 176.600 -0.016 0.000 1.344 20 E CA 0.818 57.201 56.400 -0.027 0.000 0.714 20 E CB -0.479 29.206 29.700 -0.025 0.000 1.112 20 E HN 0.102 nan 8.360 nan 0.000 0.350 21 R N 0.993 121.487 120.500 -0.011 0.000 2.442 21 R HA 0.117 4.457 4.340 0.000 0.000 0.291 21 R C 0.473 176.781 176.300 0.013 0.000 1.069 21 R CA 0.188 56.289 56.100 0.003 0.000 1.022 21 R CB 0.393 30.698 30.300 0.009 0.000 0.976 21 R HN 0.297 nan 8.270 nan 0.000 0.443 22 Q N 4.328 124.135 119.800 0.012 0.000 2.406 22 Q HA 0.336 4.676 4.340 0.000 0.000 0.242 22 Q C -0.081 175.929 176.000 0.018 0.000 1.036 22 Q CA 0.070 55.878 55.803 0.009 0.000 0.904 22 Q CB 0.564 29.304 28.738 0.003 0.000 1.244 22 Q HN 0.491 nan 8.270 nan 0.000 0.478 23 M N -1.350 118.265 119.600 0.025 0.000 2.694 23 M HA 0.358 4.838 4.480 0.000 0.000 0.276 23 M C -0.644 175.666 176.300 0.015 0.000 1.167 23 M CA -1.029 54.292 55.300 0.035 0.000 0.849 23 M CB 1.572 34.224 32.600 0.088 0.000 1.705 23 M HN 0.141 nan 8.290 nan 0.000 0.504 24 S N 0.791 116.451 115.700 -0.066 0.000 2.575 24 S HA 0.050 4.520 4.470 0.000 0.000 0.295 24 S C 0.326 174.903 174.600 -0.039 0.000 1.267 24 S CA -0.127 57.952 58.200 -0.202 0.000 1.074 24 S CB 0.004 62.757 63.200 -0.745 0.000 0.829 24 S HN 0.681 nan 8.310 nan 0.000 0.497 25 F N 5.488 125.341 119.950 -0.161 0.000 2.367 25 F HA 0.168 4.695 4.527 0.000 0.000 0.298 25 F C 1.776 177.507 175.800 -0.114 0.000 1.094 25 F CA 1.225 59.168 58.000 -0.094 0.000 1.409 25 F CB -0.261 38.684 39.000 -0.092 0.000 1.064 25 F HN 0.675 nan 8.300 nan 0.000 0.528 26 K N -0.719 119.451 120.400 -0.383 0.000 2.148 26 K HA -0.129 4.191 4.320 0.000 0.000 0.204 26 K C 1.904 178.321 176.600 -0.304 0.000 1.050 26 K CA 1.596 57.587 56.287 -0.493 0.000 0.942 26 K CB -0.432 31.686 32.500 -0.638 0.000 0.724 26 K HN 0.487 nan 8.250 nan 0.000 0.446 27 H N -0.303 118.582 119.070 -0.309 0.000 2.395 27 H HA -0.007 4.549 4.556 0.000 0.000 0.299 27 H C 2.214 177.409 175.328 -0.222 0.000 1.070 27 H CA 0.744 56.632 56.048 -0.267 0.000 1.356 27 H CB 0.326 30.050 29.762 -0.063 0.000 1.401 27 H HN 0.096 nan 8.280 nan 0.000 0.524 28 S N 1.041 116.737 115.700 -0.006 0.000 2.348 28 S HA -0.145 4.325 4.470 0.000 0.000 0.221 28 S C 1.883 176.406 174.600 -0.128 0.000 1.033 28 S CA 1.058 59.279 58.200 0.035 0.000 1.010 28 S CB -0.105 63.263 63.200 0.279 0.000 0.891 28 S HN 0.388 nan 8.310 nan 0.000 0.442 29 K N 1.605 121.837 120.400 -0.280 0.000 2.089 29 K HA -0.195 4.125 4.320 0.000 0.000 0.210 29 K C 2.403 178.859 176.600 -0.241 0.000 1.048 29 K CA 1.455 57.562 56.287 -0.301 0.000 0.926 29 K CB -0.471 31.783 32.500 -0.410 0.000 0.714 29 K HN 0.378 nan 8.250 nan 0.000 0.448 30 A N 1.644 124.308 122.820 -0.260 0.000 1.845 30 A HA -0.156 4.164 4.320 0.000 0.000 0.215 30 A C 2.208 179.683 177.584 -0.181 0.000 1.195 30 A CA 1.385 53.294 52.037 -0.214 0.000 0.616 30 A CB -0.660 18.201 19.000 -0.231 0.000 0.832 30 A HN 0.180 nan 8.150 nan 0.000 0.443 31 I N -0.126 120.292 120.570 -0.253 0.000 2.118 31 I HA -0.344 3.826 4.170 0.000 0.000 0.241 31 I C 3.027 178.936 176.117 -0.347 0.000 1.070 31 I CA 1.234 62.312 61.300 -0.371 0.000 1.327 31 I CB -0.569 36.941 38.000 -0.816 0.000 1.034 31 I HN 0.396 nan 8.210 nan 0.000 0.405 32 A N 0.859 123.489 122.820 -0.315 0.000 1.852 32 A HA -0.321 3.999 4.320 0.000 0.000 0.217 32 A C 2.436 179.952 177.584 -0.112 0.000 1.215 32 A CA 2.350 54.339 52.037 -0.080 0.000 0.641 32 A CB -0.989 18.027 19.000 0.026 0.000 0.838 32 A HN 0.375 nan 8.150 nan 0.000 0.450 33 R N -0.626 119.792 120.500 -0.136 0.000 2.134 33 R HA -0.289 4.051 4.340 0.000 0.000 0.248 33 R C 2.175 178.387 176.300 -0.146 0.000 1.143 33 R CA 2.370 58.385 56.100 -0.140 0.000 0.957 33 R CB -0.307 29.892 30.300 -0.168 0.000 0.867 33 R HN 0.611 nan 8.270 nan 0.000 0.441 34 E N 0.768 120.872 120.200 -0.160 0.000 2.072 34 E HA -0.151 4.199 4.350 0.000 0.000 0.191 34 E C 1.826 178.271 176.600 -0.259 0.000 0.985 34 E CA 1.782 58.067 56.400 -0.192 0.000 0.801 34 E CB -0.211 29.403 29.700 -0.143 0.000 0.750 34 E HN 0.665 nan 8.360 nan 0.000 0.452 35 I N -1.869 118.578 120.570 -0.205 0.000 3.684 35 I HA 0.167 4.337 4.170 0.000 0.000 0.304 35 I C 0.863 176.919 176.117 -0.102 0.000 1.278 35 I CA -0.229 60.964 61.300 -0.178 0.000 1.272 35 I CB -0.162 37.798 38.000 -0.068 0.000 1.029 35 I HN -0.159 nan 8.210 nan 0.000 0.458 36 K N 2.176 122.523 120.400 -0.089 0.000 2.401 36 K HA 0.289 4.609 4.320 0.000 0.000 0.278 36 K C 1.199 177.764 176.600 -0.059 0.000 1.018 36 K CA 1.123 57.377 56.287 -0.055 0.000 0.981 36 K CB 0.403 32.870 32.500 -0.054 0.000 0.933 36 K HN 0.462 nan 8.250 nan 0.000 0.477 37 G N 2.853 111.632 108.800 -0.034 0.000 2.241 37 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 37 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 37 G C -0.012 174.864 174.900 -0.039 0.000 0.998 37 G CA 0.255 45.335 45.100 -0.034 0.000 0.621 37 G HN 0.600 nan 8.290 nan 0.000 0.519 38 K N 0.344 120.713 120.400 -0.052 0.000 2.117 38 K HA 0.529 4.849 4.320 0.000 0.000 0.240 38 K C 0.055 176.643 176.600 -0.020 0.000 1.031 38 K CA 0.012 56.270 56.287 -0.050 0.000 0.909 38 K CB 0.483 32.935 32.500 -0.080 0.000 1.097 38 K HN 0.062 nan 8.250 nan 0.000 0.492 39 T N 0.765 115.313 114.554 -0.009 0.000 2.837 39 T HA 0.191 4.541 4.350 0.000 0.000 0.285 39 T C 1.214 175.926 174.700 0.019 0.000 0.984 39 T CA -0.115 61.987 62.100 0.005 0.000 1.049 39 T CB 1.463 70.336 68.868 0.009 0.000 0.947 39 T HN 0.649 nan 8.240 nan 0.000 0.472 40 A N 3.748 126.581 122.820 0.022 0.000 1.929 40 A HA -0.165 4.155 4.320 0.000 0.000 0.221 40 A C 2.371 179.984 177.584 0.048 0.000 1.211 40 A CA 2.667 54.726 52.037 0.037 0.000 0.657 40 A CB -1.361 17.657 19.000 0.030 0.000 0.827 40 A HN 0.938 nan 8.150 nan 0.000 0.462 41 G N -1.071 107.755 108.800 0.042 0.000 2.402 41 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 41 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 41 G C 1.396 176.330 174.900 0.056 0.000 1.162 41 G CA 0.893 46.022 45.100 0.047 0.000 0.777 41 G HN 0.697 nan 8.290 nan 0.000 0.539 42 E N 0.761 120.990 120.200 0.048 0.000 2.077 42 E HA -0.073 4.277 4.350 0.000 0.000 0.193 42 E C 2.915 179.571 176.600 0.093 0.000 0.989 42 E CA 0.773 57.206 56.400 0.055 0.000 0.800 42 E CB -0.207 29.506 29.700 0.022 0.000 0.746 42 E HN 0.404 nan 8.360 nan 0.000 0.452 43 A N 1.251 124.118 122.820 0.079 0.000 1.883 43 A HA -0.173 4.147 4.320 0.000 0.000 0.217 43 A C 2.581 180.269 177.584 0.174 0.000 1.186 43 A CA 1.493 53.604 52.037 0.123 0.000 0.624 43 A CB -0.861 18.196 19.000 0.094 0.000 0.822 43 A HN 0.119 nan 8.150 nan 0.000 0.444 44 V N 0.932 120.919 119.914 0.122 0.000 2.255 44 V HA -0.301 3.819 4.120 0.000 0.000 0.247 44 V C 2.227 178.379 176.094 0.097 0.000 1.051 44 V CA 2.357 64.720 62.300 0.105 0.000 1.018 44 V CB -0.965 30.904 31.823 0.077 0.000 0.641 44 V HN 0.540 nan 8.190 nan 0.000 0.445 45 D N -1.159 119.298 120.400 0.095 0.000 2.123 45 D HA -0.225 4.415 4.640 0.000 0.000 0.196 45 D C 1.946 178.300 176.300 0.090 0.000 0.992 45 D CA 1.930 55.978 54.000 0.079 0.000 0.833 45 D CB -0.266 40.580 40.800 0.077 0.000 0.954 45 D HN 0.583 nan 8.370 nan 0.000 0.455 46 Y N 1.851 122.161 120.300 0.016 0.000 2.049 46 Y HA -0.202 4.348 4.550 0.000 0.000 0.277 46 Y C 2.434 178.342 175.900 0.013 0.000 1.143 46 Y CA 1.418 59.523 58.100 0.009 0.000 1.115 46 Y CB -0.699 37.761 38.460 -0.001 0.000 0.975 46 Y HN -0.130 nan 8.280 nan 0.000 0.487 47 L N 0.182 121.417 121.223 0.020 0.000 2.129 47 L HA -0.275 4.065 4.340 0.000 0.000 0.212 47 L C 2.278 179.100 176.870 -0.080 0.000 1.087 47 L CA 1.969 56.774 54.840 -0.059 0.000 0.757 47 L CB -0.649 41.466 42.059 0.092 0.000 0.896 47 L HN 0.398 nan 8.230 nan 0.000 0.434 48 E N -0.029 120.150 120.200 -0.035 0.000 2.152 48 E HA -0.128 4.222 4.350 0.000 0.000 0.192 48 E C 2.287 178.853 176.600 -0.058 0.000 0.983 48 E CA 0.917 57.301 56.400 -0.026 0.000 0.818 48 E CB -0.107 29.594 29.700 0.001 0.000 0.758 48 E HN 0.511 nan 8.360 nan 0.000 0.467 49 A N 0.930 123.692 122.820 -0.098 0.000 2.014 49 A HA -0.063 4.257 4.320 0.000 0.000 0.218 49 A C 2.398 179.909 177.584 -0.122 0.000 1.163 49 A CA 0.653 52.629 52.037 -0.101 0.000 0.652 49 A CB -0.233 18.705 19.000 -0.103 0.000 0.808 49 A HN 0.081 nan 8.150 nan 0.000 0.449 50 V N 0.295 120.081 119.914 -0.212 0.000 2.323 50 V HA -0.211 3.909 4.120 0.000 0.000 0.244 50 V C 2.316 178.404 176.094 -0.010 0.000 1.041 50 V CA 1.797 64.010 62.300 -0.146 0.000 1.025 50 V CB -0.682 30.963 31.823 -0.297 0.000 0.656 50 V HN 0.573 nan 8.190 nan 0.000 0.451 51 I N 0.155 120.701 120.570 -0.041 0.000 2.530 51 I HA -0.231 3.939 4.170 0.000 0.000 0.257 51 I C 2.497 178.591 176.117 -0.037 0.000 1.179 51 I CA 1.311 62.601 61.300 -0.016 0.000 1.440 51 I CB -0.239 37.755 38.000 -0.009 0.000 1.087 51 I HN 0.347 nan 8.210 nan 0.000 0.440 52 E N 0.749 120.919 120.200 -0.051 0.000 2.086 52 E HA -0.004 4.346 4.350 0.000 0.000 0.190 52 E C 1.599 178.117 176.600 -0.137 0.000 0.975 52 E CA 1.305 57.661 56.400 -0.074 0.000 0.813 52 E CB 0.055 29.721 29.700 -0.058 0.000 0.768 52 E HN 0.383 nan 8.360 nan 0.000 0.457 53 G N -0.106 108.620 108.800 -0.123 0.000 2.175 53 G HA2 -0.175 3.785 3.960 0.000 0.000 0.182 53 G HA3 -0.175 3.785 3.960 0.000 0.000 0.182 53 G C 0.515 175.347 174.900 -0.113 0.000 1.003 53 G CA 0.353 45.224 45.100 -0.382 0.000 0.666 53 G HN 0.281 nan 8.290 nan 0.000 0.506 54 D N -0.404 119.994 120.400 -0.002 0.000 2.333 54 D HA 0.128 4.768 4.640 0.000 0.000 0.208 54 D C 0.925 177.271 176.300 0.077 0.000 0.984 54 D CA 0.966 54.981 54.000 0.025 0.000 0.873 54 D CB 0.543 41.338 40.800 -0.009 0.000 0.935 54 D HN 0.431 nan 8.370 nan 0.000 0.521 55 Q N 0.774 120.624 119.800 0.083 0.000 2.304 55 Q HA 0.325 4.665 4.340 0.000 0.000 0.270 55 Q C -2.808 173.148 176.000 -0.073 0.000 1.035 55 Q CA -2.037 53.761 55.803 -0.010 0.000 0.781 55 Q CB 3.193 31.826 28.738 -0.175 0.000 1.261 55 Q HN -0.103 nan 8.270 nan 0.000 0.444 56 P HA 0.267 nan 4.420 nan 0.000 0.296 56 P C -0.922 176.216 177.300 -0.271 0.000 1.301 56 P CA -0.539 62.238 63.100 -0.538 0.000 0.862 56 P CB 1.640 32.998 31.700 -0.570 0.000 1.046 57 V N 5.617 125.342 119.914 -0.315 0.000 2.385 57 V HA 0.189 4.309 4.120 0.000 0.000 0.269 57 V C -2.019 174.050 176.094 -0.041 0.000 1.043 57 V CA -1.867 60.404 62.300 -0.048 0.000 0.906 57 V CB 0.761 32.613 31.823 0.049 0.000 0.995 57 V HN 0.509 nan 8.190 nan 0.000 0.467 58 P HA 0.070 nan 4.420 nan 0.000 0.262 58 P C -0.583 176.882 177.300 0.275 0.000 1.199 58 P CA 0.504 63.669 63.100 0.108 0.000 0.763 58 P CB -0.027 31.681 31.700 0.014 0.000 0.790 59 F N 3.910 123.865 119.950 0.009 0.000 2.335 59 F HA 0.213 4.740 4.527 0.000 0.000 0.365 59 F C 1.497 177.293 175.800 -0.007 0.000 1.122 59 F CA -0.536 57.464 58.000 0.001 0.000 1.151 59 F CB 1.015 40.064 39.000 0.083 0.000 1.282 59 F HN 0.263 nan 8.300 nan 0.000 0.513 60 K N 1.809 122.085 120.400 -0.206 0.000 2.308 60 K HA -0.020 4.300 4.320 0.000 0.000 0.197 60 K C 1.433 177.866 176.600 -0.279 0.000 1.049 60 K CA 0.315 56.238 56.287 -0.606 0.000 0.991 60 K CB 0.377 32.278 32.500 -0.998 0.000 0.836 60 K HN 0.581 nan 8.250 nan 0.000 0.500 61 Q N 0.095 119.721 119.800 -0.290 0.000 2.388 61 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 61 Q C 0.153 175.955 176.000 -0.330 0.000 0.946 61 Q CA 0.325 55.910 55.803 -0.364 0.000 0.880 61 Q CB 0.688 29.071 28.738 -0.591 0.000 0.997 61 Q HN 0.278 nan 8.270 nan 0.000 0.552 62 H N 1.892 120.908 119.070 -0.089 0.000 2.788 62 H HA 0.144 4.700 4.556 0.000 0.000 0.254 62 H C -0.381 174.992 175.328 0.075 0.000 1.541 62 H CA -0.015 55.999 56.048 -0.055 0.000 1.295 62 H CB -0.055 29.602 29.762 -0.176 0.000 1.592 62 H HN 0.436 nan 8.280 nan 0.000 0.545 63 N N -0.121 118.724 118.700 0.242 0.000 2.194 63 N HA -0.070 4.670 4.740 0.000 0.000 0.231 63 N C -0.116 175.531 175.510 0.228 0.000 1.247 63 N CA -0.328 52.911 53.050 0.315 0.000 0.884 63 N CB 0.146 38.864 38.487 0.384 0.000 1.146 63 N HN 0.127 nan 8.380 nan 0.000 0.516 64 S N -0.183 115.625 115.700 0.180 0.000 2.515 64 S HA 0.433 4.903 4.470 0.000 0.000 0.285 64 S C 1.434 176.102 174.600 0.114 0.000 1.265 64 S CA 0.372 58.649 58.200 0.128 0.000 1.079 64 S CB 0.314 63.578 63.200 0.106 0.000 0.877 64 S HN 0.691 nan 8.310 nan 0.000 0.493 65 G N 1.789 110.638 108.800 0.082 0.000 2.205 65 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 65 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 65 G C 0.102 175.036 174.900 0.057 0.000 0.980 65 G CA -0.076 45.058 45.100 0.056 0.000 0.632 65 G HN 1.196 nan 8.290 nan 0.000 0.533 66 V N 1.837 121.810 119.914 0.099 0.000 2.521 66 V HA 0.536 4.656 4.120 0.000 0.000 0.286 66 V C 1.482 177.602 176.094 0.044 0.000 1.034 66 V CA 0.171 62.525 62.300 0.091 0.000 1.045 66 V CB 1.040 32.960 31.823 0.160 0.000 0.974 66 V HN 0.754 nan 8.190 nan 0.000 0.480 67 G N 2.996 111.798 108.800 0.003 0.000 2.483 67 G HA2 0.242 4.202 3.960 0.000 0.000 0.248 67 G HA3 0.242 4.202 3.960 0.000 0.000 0.248 67 G C -0.225 174.704 174.900 0.048 0.000 1.248 67 G CA -0.393 44.685 45.100 -0.035 0.000 0.838 67 G HN 0.855 nan 8.290 nan 0.000 0.566 68 H N 1.107 120.137 119.070 -0.066 0.000 2.928 68 H HA 0.129 4.685 4.556 0.000 0.000 0.338 68 H C -0.025 175.261 175.328 -0.069 0.000 1.047 68 H CA -0.111 55.884 56.048 -0.088 0.000 1.435 68 H CB 0.901 30.603 29.762 -0.101 0.000 1.428 68 H HN 0.086 nan 8.280 nan 0.000 0.590 69 K N 1.884 122.303 120.400 0.031 0.000 2.358 69 K HA 0.074 4.394 4.320 0.000 0.000 0.260 69 K C 0.854 177.445 176.600 -0.016 0.000 0.956 69 K CA -0.386 55.898 56.287 -0.006 0.000 0.834 69 K CB 1.911 34.364 32.500 -0.078 0.000 1.102 69 K HN 0.720 nan 8.250 nan 0.000 0.431 70 S N 2.245 117.947 115.700 0.003 0.000 2.419 70 S HA -0.142 4.328 4.470 0.000 0.000 0.233 70 S C 1.185 175.782 174.600 -0.004 0.000 1.016 70 S CA 0.987 59.184 58.200 -0.004 0.000 0.974 70 S CB -0.038 63.166 63.200 0.006 0.000 0.786 70 S HN 0.545 nan 8.310 nan 0.000 0.492 71 K N 0.798 121.200 120.400 0.003 0.000 2.439 71 K HA 0.174 4.494 4.320 0.000 0.000 0.197 71 K C -0.126 176.480 176.600 0.010 0.000 1.041 71 K CA 0.145 56.438 56.287 0.011 0.000 0.970 71 K CB -0.104 32.410 32.500 0.022 0.000 0.773 71 K HN 0.263 nan 8.250 nan 0.000 0.479 72 V N 2.562 122.477 119.914 0.000 0.000 2.508 72 V HA -0.017 4.103 4.120 0.000 0.000 0.281 72 V C -0.237 175.878 176.094 0.035 0.000 1.041 72 V CA -0.173 62.146 62.300 0.031 0.000 1.016 72 V CB 0.903 32.761 31.823 0.058 0.000 0.984 72 V HN 0.105 nan 8.190 nan 0.000 0.478 73 D N 3.462 123.892 120.400 0.051 0.000 2.233 73 D HA 0.558 5.198 4.640 0.000 0.000 0.240 73 D C 0.898 177.242 176.300 0.073 0.000 1.074 73 D CA 1.040 55.065 54.000 0.041 0.000 0.838 73 D CB 1.237 42.053 40.800 0.026 0.000 1.124 73 D HN 0.771 nan 8.370 nan 0.000 0.475 74 G N 3.541 112.381 108.800 0.066 0.000 2.234 74 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 74 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 74 G C 0.036 175.071 174.900 0.225 0.000 0.987 74 G CA 0.269 45.431 45.100 0.103 0.000 0.625 74 G HN 0.509 nan 8.290 nan 0.000 0.532 75 W N 0.091 121.345 121.300 -0.077 0.000 3.205 75 W HA 0.475 5.135 4.660 0.000 0.000 0.336 75 W C 0.173 176.602 176.519 -0.151 0.000 1.171 75 W CA 0.399 57.686 57.345 -0.097 0.000 1.035 75 W CB 1.368 30.785 29.460 -0.072 0.000 1.500 75 W HN 0.093 nan 8.180 nan 0.000 0.602 76 D N 0.346 120.224 120.400 -0.869 0.000 2.680 76 D HA 0.221 4.861 4.640 0.000 0.000 0.295 76 D C 0.225 176.265 176.300 -0.434 0.000 1.097 76 D CA 0.157 53.692 54.000 -0.776 0.000 0.952 76 D CB -0.399 39.580 40.800 -1.368 0.000 1.491 76 D HN 0.248 nan 8.370 nan 0.000 0.486 77 A N -0.196 122.445 122.820 -0.298 0.000 2.304 77 A HA 0.759 5.079 4.320 0.000 0.000 0.301 77 A C 0.434 178.102 177.584 0.141 0.000 1.132 77 A CA 0.215 52.300 52.037 0.081 0.000 0.819 77 A CB 0.918 20.047 19.000 0.216 0.000 1.094 77 A HN 0.559 nan 8.150 nan 0.000 0.492 78 G N 0.434 109.156 108.800 -0.130 0.000 2.489 78 G HA2 0.568 4.528 3.960 0.000 0.000 0.291 78 G HA3 0.568 4.528 3.960 0.000 0.000 0.291 78 G C -1.048 173.364 174.900 -0.814 0.000 1.487 78 G CA -0.753 44.062 45.100 -0.476 0.000 0.795 78 G HN 0.821 nan 8.290 nan 0.000 0.513 79 R N -1.586 118.153 120.500 -1.268 0.000 3.041 79 R HA 0.542 4.882 4.340 0.000 0.000 0.254 79 R C -1.344 174.377 176.300 -0.966 0.000 1.244 79 R CA -0.870 54.624 56.100 -1.010 0.000 1.023 79 R CB 1.327 31.133 30.300 -0.822 0.000 1.332 79 R HN 0.479 nan 8.270 nan 0.000 0.463 80 Y N 0.214 120.343 120.300 -0.285 0.000 2.658 80 Y HA 0.317 4.867 4.550 0.000 0.000 0.362 80 Y C -2.178 173.636 175.900 -0.144 0.000 1.017 80 Y CA -2.373 55.615 58.100 -0.188 0.000 1.134 80 Y CB 0.565 38.939 38.460 -0.144 0.000 1.144 80 Y HN 0.196 nan 8.280 nan 0.000 0.655 81 P HA 0.018 nan 4.420 nan 0.000 0.262 81 P C 0.545 177.868 177.300 0.038 0.000 1.455 81 P CA 0.221 63.284 63.100 -0.062 0.000 1.217 81 P CB 0.253 31.851 31.700 -0.169 0.000 1.625 82 E N 2.331 122.568 120.200 0.061 0.000 2.274 82 E HA -0.168 4.182 4.350 0.000 0.000 0.194 82 E C 1.617 178.266 176.600 0.082 0.000 0.996 82 E CA 0.708 57.143 56.400 0.059 0.000 0.840 82 E CB -0.096 29.628 29.700 0.040 0.000 0.772 82 E HN 0.250 nan 8.360 nan 0.000 0.491 83 K N 0.838 121.303 120.400 0.109 0.000 2.005 83 K HA 0.007 4.327 4.320 0.000 0.000 0.206 83 K C 2.264 178.953 176.600 0.149 0.000 1.044 83 K CA 1.082 57.437 56.287 0.114 0.000 0.942 83 K CB -0.324 32.244 32.500 0.113 0.000 0.727 83 K HN 0.177 nan 8.250 nan 0.000 0.439 84 A N 0.720 123.658 122.820 0.197 0.000 1.978 84 A HA -0.150 4.170 4.320 0.000 0.000 0.220 84 A C 2.133 179.886 177.584 0.282 0.000 1.170 84 A CA 2.139 54.330 52.037 0.255 0.000 0.636 84 A CB -0.579 18.584 19.000 0.271 0.000 0.810 84 A HN 0.380 nan 8.150 nan 0.000 0.448 85 S N -0.444 115.353 115.700 0.162 0.000 2.371 85 S HA -0.103 4.367 4.470 0.000 0.000 0.224 85 S C 1.897 176.605 174.600 0.181 0.000 1.029 85 S CA 1.404 59.686 58.200 0.136 0.000 0.978 85 S CB -0.195 63.033 63.200 0.047 0.000 0.833 85 S HN 0.642 nan 8.310 nan 0.000 0.466 86 K N 1.413 121.894 120.400 0.136 0.000 2.147 86 K HA -0.005 4.315 4.320 0.000 0.000 0.205 86 K C 2.192 178.868 176.600 0.128 0.000 1.049 86 K CA 1.159 57.511 56.287 0.110 0.000 0.936 86 K CB -0.236 32.311 32.500 0.078 0.000 0.722 86 K HN 0.338 nan 8.250 nan 0.000 0.446 87 A N 0.222 123.141 122.820 0.166 0.000 2.016 87 A HA -0.049 4.271 4.320 0.000 0.000 0.217 87 A C 1.709 179.350 177.584 0.096 0.000 1.162 87 A CA 0.835 52.943 52.037 0.119 0.000 0.662 87 A CB -0.366 18.702 19.000 0.113 0.000 0.812 87 A HN 0.155 nan 8.150 nan 0.000 0.450 88 F N -0.068 119.912 119.950 0.050 0.000 2.367 88 F HA 0.060 4.587 4.527 0.000 0.000 0.298 88 F C 1.958 177.787 175.800 0.048 0.000 1.094 88 F CA 0.727 58.758 58.000 0.050 0.000 1.409 88 F CB -0.194 38.841 39.000 0.059 0.000 1.064 88 F HN 0.097 nan 8.300 nan 0.000 0.528 89 L N -0.534 120.813 121.223 0.206 0.000 2.141 89 L HA -0.213 4.127 4.340 0.000 0.000 0.209 89 L C 1.795 178.710 176.870 0.075 0.000 1.094 89 L CA 1.179 56.096 54.840 0.128 0.000 0.763 89 L CB -0.546 41.575 42.059 0.104 0.000 0.908 89 L HN 0.032 nan 8.230 nan 0.000 0.437 90 D N -0.141 120.291 120.400 0.053 0.000 2.117 90 D HA -0.174 4.466 4.640 0.000 0.000 0.198 90 D C 1.963 178.263 176.300 0.000 0.000 0.982 90 D CA 0.822 54.835 54.000 0.021 0.000 0.828 90 D CB -0.101 40.704 40.800 0.009 0.000 0.967 90 D HN 0.065 nan 8.370 nan 0.000 0.464 91 L N 0.308 121.509 121.223 -0.036 0.000 2.042 91 L HA -0.096 4.244 4.340 0.000 0.000 0.210 91 L C 1.910 178.777 176.870 -0.005 0.000 1.076 91 L CA 1.466 56.269 54.840 -0.063 0.000 0.749 91 L CB -0.429 41.517 42.059 -0.188 0.000 0.893 91 L HN 0.067 nan 8.230 nan 0.000 0.432 92 L N -0.690 120.552 121.223 0.031 0.000 2.027 92 L HA -0.196 4.144 4.340 0.000 0.000 0.206 92 L C 2.584 179.480 176.870 0.044 0.000 1.074 92 L CA 1.637 56.509 54.840 0.053 0.000 0.745 92 L CB -0.636 41.474 42.059 0.085 0.000 0.898 92 L HN 0.420 nan 8.230 nan 0.000 0.433 93 E N 0.506 120.731 120.200 0.042 0.000 2.130 93 E HA -0.319 4.031 4.350 0.000 0.000 0.196 93 E C 1.840 178.459 176.600 0.032 0.000 0.998 93 E CA 1.947 58.369 56.400 0.037 0.000 0.806 93 E CB -0.015 29.705 29.700 0.033 0.000 0.738 93 E HN 0.410 nan 8.360 nan 0.000 0.459 94 N N -0.078 118.637 118.700 0.025 0.000 2.173 94 N HA -0.067 4.673 4.740 0.000 0.000 0.184 94 N C 1.662 177.192 175.510 0.034 0.000 1.025 94 N CA 1.683 54.747 53.050 0.024 0.000 0.852 94 N CB -0.266 38.230 38.487 0.014 0.000 0.998 94 N HN 0.225 nan 8.380 nan 0.000 0.427 95 A N -0.125 122.715 122.820 0.034 0.000 1.933 95 A HA -0.044 4.276 4.320 0.000 0.000 0.218 95 A C 2.237 179.844 177.584 0.037 0.000 1.175 95 A CA 1.413 53.472 52.037 0.037 0.000 0.628 95 A CB -0.718 18.302 19.000 0.034 0.000 0.814 95 A HN 0.207 nan 8.150 nan 0.000 0.444 96 V N -0.571 119.368 119.914 0.042 0.000 2.951 96 V HA -0.040 4.080 4.120 0.000 0.000 0.255 96 V C 2.586 178.721 176.094 0.067 0.000 1.088 96 V CA 1.386 63.716 62.300 0.050 0.000 1.109 96 V CB -0.569 31.283 31.823 0.048 0.000 0.724 96 V HN 0.608 nan 8.190 nan 0.000 0.471 97 G N 0.345 109.180 108.800 0.060 0.000 2.394 97 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 97 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 97 G C 1.319 176.276 174.900 0.095 0.000 1.176 97 G CA 0.857 45.995 45.100 0.063 0.000 0.786 97 G HN 0.599 nan 8.290 nan 0.000 0.533 98 N N 1.118 119.872 118.700 0.090 0.000 2.166 98 N HA -0.033 4.707 4.740 0.000 0.000 0.186 98 N C 2.560 178.183 175.510 0.189 0.000 1.019 98 N CA 0.639 53.767 53.050 0.130 0.000 0.856 98 N CB -0.140 38.403 38.487 0.094 0.000 0.993 98 N HN 0.346 nan 8.380 nan 0.000 0.426 99 A N 2.323 125.235 122.820 0.154 0.000 1.859 99 A HA -0.247 4.073 4.320 0.000 0.000 0.218 99 A C 1.756 179.525 177.584 0.307 0.000 1.209 99 A CA 1.967 54.132 52.037 0.214 0.000 0.639 99 A CB -0.629 18.435 19.000 0.106 0.000 0.835 99 A HN 0.193 nan 8.150 nan 0.000 0.450 100 D N -1.466 119.056 120.400 0.203 0.000 2.144 100 D HA -0.151 4.489 4.640 0.000 0.000 0.199 100 D C 1.533 177.918 176.300 0.143 0.000 0.984 100 D CA 1.699 55.795 54.000 0.160 0.000 0.834 100 D CB -0.618 40.254 40.800 0.119 0.000 0.955 100 D HN 0.731 nan 8.370 nan 0.000 0.465 101 H N 0.547 119.660 119.070 0.072 0.000 2.568 101 H HA 0.032 4.588 4.556 0.000 0.000 0.275 101 H C 0.577 175.924 175.328 0.032 0.000 1.028 101 H CA 0.872 56.946 56.048 0.043 0.000 1.173 101 H CB -0.038 29.749 29.762 0.042 0.000 1.335 101 H HN 0.093 nan 8.280 nan 0.000 0.614 102 Q N -1.019 118.787 119.800 0.010 0.000 2.110 102 Q HA 0.208 4.548 4.340 0.000 0.000 0.232 102 Q C 0.700 176.516 176.000 -0.307 0.000 0.810 102 Q CA 0.160 55.900 55.803 -0.106 0.000 1.083 102 Q CB 1.201 30.011 28.738 0.120 0.000 1.193 102 Q HN 0.545 nan 8.270 nan 0.000 0.471 103 G N 0.897 109.582 108.800 -0.191 0.000 2.225 103 G HA2 -0.299 3.661 3.960 0.000 0.000 0.267 103 G HA3 -0.299 3.661 3.960 0.000 0.000 0.267 103 G C -0.178 174.574 174.900 -0.246 0.000 1.024 103 G CA 0.345 45.316 45.100 -0.216 0.000 0.784 103 G HN 0.341 nan 8.290 nan 0.000 0.507 104 F N -0.813 119.137 119.950 0.000 0.000 2.461 104 F HA 0.552 5.079 4.527 0.000 0.000 0.332 104 F C 0.629 176.436 175.800 0.013 0.000 1.073 104 F CA -0.855 57.149 58.000 0.006 0.000 1.017 104 F CB 1.267 40.274 39.000 0.011 0.000 1.301 104 F HN -0.042 nan 8.300 nan 0.000 0.492 105 D N 0.665 121.227 120.400 0.270 0.000 2.518 105 D HA 0.209 4.849 4.640 0.000 0.000 0.230 105 D C 1.061 177.428 176.300 0.111 0.000 1.138 105 D CA -0.062 54.023 54.000 0.142 0.000 0.964 105 D CB 0.676 41.538 40.800 0.104 0.000 1.011 105 D HN 0.617 nan 8.370 nan 0.000 0.517 106 G N 2.459 111.325 108.800 0.109 0.000 2.586 106 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 106 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 106 G C 1.219 176.143 174.900 0.041 0.000 1.216 106 G CA 0.855 45.993 45.100 0.064 0.000 0.786 106 G HN 0.535 nan 8.290 nan 0.000 0.583 107 E N 0.609 120.837 120.200 0.047 0.000 2.187 107 E HA -0.086 4.264 4.350 0.000 0.000 0.199 107 E C 2.489 179.109 176.600 0.033 0.000 1.004 107 E CA 0.951 57.375 56.400 0.040 0.000 0.813 107 E CB -0.195 29.529 29.700 0.041 0.000 0.736 107 E HN 0.464 nan 8.360 nan 0.000 0.468 108 A N 0.422 123.262 122.820 0.034 0.000 2.275 108 A HA 0.136 4.456 4.320 0.000 0.000 0.212 108 A C 0.807 178.399 177.584 0.014 0.000 1.201 108 A CA -0.146 51.907 52.037 0.027 0.000 0.843 108 A CB 0.012 19.032 19.000 0.034 0.000 0.873 108 A HN 0.053 nan 8.150 nan 0.000 0.492 109 M N 0.595 120.196 119.600 0.002 0.000 2.241 109 M HA 0.173 4.653 4.480 0.000 0.000 0.335 109 M C -0.193 176.092 176.300 -0.025 0.000 1.122 109 M CA 0.436 55.717 55.300 -0.033 0.000 1.164 109 M CB 0.756 33.307 32.600 -0.083 0.000 1.459 109 M HN 0.083 nan 8.290 nan 0.000 0.461 110 T N 2.887 117.421 114.554 -0.033 0.000 2.882 110 T HA 0.439 4.789 4.350 0.000 0.000 0.287 110 T C 0.400 175.091 174.700 -0.014 0.000 0.992 110 T CA -0.494 61.595 62.100 -0.019 0.000 1.076 110 T CB 0.539 69.397 68.868 -0.016 0.000 0.961 110 T HN 0.435 nan 8.240 nan 0.000 0.490 111 I N 3.878 124.448 120.570 -0.001 0.000 2.278 111 I HA 0.121 4.291 4.170 0.000 0.000 0.300 111 I C 1.716 177.850 176.117 0.027 0.000 1.174 111 I CA -0.054 61.255 61.300 0.016 0.000 1.347 111 I CB 0.274 38.285 38.000 0.018 0.000 1.473 111 I HN 0.700 nan 8.210 nan 0.000 0.595 112 K N 5.139 125.564 120.400 0.041 0.000 2.148 112 K HA -0.083 4.237 4.320 0.000 0.000 0.204 112 K C 0.547 177.239 176.600 0.153 0.000 1.050 112 K CA 1.206 57.533 56.287 0.066 0.000 0.942 112 K CB 0.343 32.871 32.500 0.046 0.000 0.724 112 K HN 0.587 nan 8.250 nan 0.000 0.446 113 H N -1.176 117.914 119.070 0.033 0.000 3.086 113 H HA 0.313 4.869 4.556 0.000 0.000 0.353 113 H C -2.244 173.133 175.328 0.082 0.000 1.134 113 H CA -0.702 55.380 56.048 0.057 0.000 1.248 113 H CB 2.021 31.825 29.762 0.070 0.000 1.878 113 H HN -0.063 nan 8.280 nan 0.000 0.527 114 V N 3.657 123.271 119.914 -0.500 0.000 2.789 114 V HA 0.762 4.882 4.120 0.000 0.000 0.300 114 V C -1.852 174.045 176.094 -0.328 0.000 1.184 114 V CA 0.342 62.476 62.300 -0.278 0.000 0.930 114 V CB 1.186 33.002 31.823 -0.012 0.000 1.041 114 V HN 1.053 nan 8.190 nan 0.000 0.430 115 A N 5.121 127.832 122.820 -0.181 0.000 2.547 115 A HA 1.016 5.336 4.320 0.000 0.000 0.297 115 A C -0.515 177.120 177.584 0.085 0.000 1.056 115 A CA -0.082 51.916 52.037 -0.064 0.000 0.688 115 A CB 1.849 20.829 19.000 -0.032 0.000 1.282 115 A HN 2.260 nan 8.150 nan 0.000 0.400 116 A N 1.195 124.023 122.820 0.014 0.000 2.312 116 A HA 0.841 5.161 4.320 0.000 0.000 0.328 116 A C -0.791 176.815 177.584 0.036 0.000 1.158 116 A CA -0.354 51.796 52.037 0.187 0.000 0.821 116 A CB 0.455 19.622 19.000 0.278 0.000 1.170 116 A HN 1.020 nan 8.150 nan 0.000 0.490 117 H N 0.194 119.409 119.070 0.242 0.000 2.877 117 H HA 0.374 4.930 4.556 0.000 0.000 0.347 117 H C -0.616 174.529 175.328 -0.305 0.000 1.042 117 H CA -0.620 55.444 56.048 0.026 0.000 1.276 117 H CB 1.413 31.165 29.762 -0.018 0.000 1.681 117 H HN 0.698 nan 8.280 nan 0.000 0.521 118 K N 2.249 122.193 120.400 -0.759 0.000 2.339 118 K HA 0.218 4.538 4.320 0.000 0.000 0.286 118 K C 0.021 176.432 176.600 -0.316 0.000 1.050 118 K CA -0.061 55.760 56.287 -0.777 0.000 0.956 118 K CB 0.563 32.402 32.500 -1.102 0.000 0.990 118 K HN 0.452 nan 8.250 nan 0.000 0.475 119 V N 3.033 122.827 119.914 -0.200 0.000 3.523 119 V HA 0.168 4.288 4.120 0.000 0.000 0.255 119 V C 0.870 176.906 176.094 -0.097 0.000 1.226 119 V CA 0.432 62.661 62.300 -0.118 0.000 1.092 119 V CB -0.382 31.391 31.823 -0.084 0.000 0.817 119 V HN 1.189 nan 8.190 nan 0.000 0.458 120 G N 0.719 109.457 108.800 -0.103 0.000 2.939 120 G HA2 0.187 4.147 3.960 0.000 0.000 0.278 120 G HA3 0.187 4.147 3.960 0.000 0.000 0.278 120 G C 0.224 175.098 174.900 -0.044 0.000 1.487 120 G CA 0.504 45.562 45.100 -0.070 0.000 0.935 120 G HN 1.518 nan 8.290 nan 0.000 0.553 126 K N 1.447 121.846 120.400 -0.003 0.000 4.846 126 K HA -0.030 4.290 4.320 0.000 0.000 0.925 126 K C -2.855 173.745 176.600 -0.001 0.000 1.867 126 K CA 0.144 56.429 56.287 -0.003 0.000 1.424 126 K CB -0.478 32.017 32.500 -0.007 0.000 2.897 126 K HN 0.237 nan 8.250 nan 0.000 0.179 127 P HA 0.130 nan 4.420 nan 0.000 0.271 127 P C 0.163 177.463 177.300 0.001 0.000 1.238 127 P CA 0.046 63.148 63.100 0.002 0.000 0.794 127 P CB 0.553 32.254 31.700 0.002 0.000 0.959 128 R N -0.203 120.298 120.500 0.002 0.000 2.943 128 R HA 0.757 5.097 4.340 0.000 0.000 0.246 128 R C -0.714 175.587 176.300 0.001 0.000 1.201 128 R CA -1.147 54.953 56.100 0.001 0.000 1.056 128 R CB 1.199 31.500 30.300 0.002 0.000 1.243 128 R HN 0.437 nan 8.270 nan 0.000 0.498 129 A N 1.191 124.011 122.820 0.000 0.000 2.279 129 A HA 0.402 4.722 4.320 0.000 0.000 0.306 129 A C 0.237 177.821 177.584 0.001 0.000 1.300 129 A CA -0.121 51.916 52.037 0.000 0.000 0.925 129 A CB -0.186 18.814 19.000 -0.000 0.000 1.152 129 A HN 0.928 nan 8.150 nan 0.000 0.544 130 M N 0.554 120.155 119.600 0.001 0.000 3.071 130 M HA -0.147 4.333 4.480 0.000 0.000 0.229 130 M C 0.481 176.783 176.300 0.003 0.000 0.534 130 M CA 0.913 56.214 55.300 0.002 0.000 0.873 130 M CB -1.494 31.107 32.600 0.002 0.000 3.103 130 M HN 0.938 nan 8.290 nan 0.000 0.331 131 G N 0.276 109.078 108.800 0.003 0.000 2.542 131 G HA2 0.795 4.755 3.960 0.000 0.000 0.311 131 G HA3 0.795 4.755 3.960 0.000 0.000 0.311 131 G C -0.209 174.694 174.900 0.005 0.000 1.298 131 G CA -0.810 44.293 45.100 0.005 0.000 0.973 131 G HN 0.200 nan 8.290 nan 0.000 0.487 132 R N -0.030 120.474 120.500 0.007 0.000 2.983 132 R HA 0.611 4.951 4.340 0.000 0.000 0.241 132 R C 0.598 176.903 176.300 0.008 0.000 1.202 132 R CA 0.067 56.172 56.100 0.007 0.000 1.080 132 R CB 0.260 30.566 30.300 0.009 0.000 1.019 132 R HN 0.598 nan 8.270 nan 0.000 0.527 133 A N -0.064 122.761 122.820 0.009 0.000 2.313 133 A HA 0.356 4.676 4.320 0.000 0.000 0.323 133 A C -0.542 177.055 177.584 0.022 0.000 1.133 133 A CA -0.524 51.519 52.037 0.011 0.000 0.847 133 A CB 1.533 20.535 19.000 0.003 0.000 1.308 133 A HN 0.482 nan 8.150 nan 0.000 0.475 134 S N 0.221 115.937 115.700 0.026 0.000 2.488 134 S HA 0.402 4.872 4.470 0.000 0.000 0.278 134 S C 1.192 175.829 174.600 0.061 0.000 1.259 134 S CA 0.019 58.247 58.200 0.048 0.000 1.061 134 S CB 0.165 63.392 63.200 0.044 0.000 0.910 134 S HN 1.350 nan 8.310 nan 0.000 0.491 135 A N 6.171 129.054 122.820 0.104 0.000 1.881 135 A HA 0.121 4.441 4.320 0.000 0.000 0.208 135 A C 0.655 178.310 177.584 0.118 0.000 1.264 135 A CA 0.897 53.002 52.037 0.113 0.000 0.629 135 A CB -1.009 18.149 19.000 0.264 0.000 0.906 135 A HN 0.876 nan 8.150 nan 0.000 0.476 136 W N -1.113 120.184 121.300 -0.004 0.000 1.833 136 W HA 0.372 5.032 4.660 0.000 0.000 0.593 136 W C 0.517 177.031 176.519 -0.009 0.000 1.936 136 W CA -0.404 56.937 57.345 -0.006 0.000 2.192 136 W CB -0.181 29.276 29.460 -0.005 0.000 2.633 136 W HN 0.251 nan 8.180 nan 0.000 0.783 137 N N 0.924 119.800 118.700 0.294 0.000 2.699 137 N HA 0.070 4.810 4.740 0.000 0.000 0.317 137 N C -0.699 174.857 175.510 0.076 0.000 1.661 137 N CA -0.012 53.119 53.050 0.135 0.000 0.979 137 N CB 0.273 38.820 38.487 0.101 0.000 1.329 137 N HN 0.252 nan 8.380 nan 0.000 0.497 138 S N 0.736 116.474 115.700 0.063 0.000 2.573 138 S HA 0.119 4.589 4.470 0.000 0.000 0.297 138 S C -2.368 172.227 174.600 -0.008 0.000 1.280 138 S CA -0.718 57.480 58.200 -0.003 0.000 1.061 138 S CB 0.107 63.301 63.200 -0.010 0.000 0.812 138 S HN 0.144 nan 8.310 nan 0.000 0.500 139 P HA 0.235 nan 4.420 nan 0.000 0.271 139 P C -0.692 176.592 177.300 -0.028 0.000 1.218 139 P CA -0.342 62.739 63.100 -0.031 0.000 0.780 139 P CB 0.387 32.080 31.700 -0.013 0.000 0.901 140 Q N 1.043 120.811 119.800 -0.053 0.000 2.341 140 Q HA 0.426 4.766 4.340 0.000 0.000 0.268 140 Q C -0.999 174.965 176.000 -0.060 0.000 1.013 140 Q CA -0.760 55.018 55.803 -0.042 0.000 0.798 140 Q CB 2.068 30.780 28.738 -0.043 0.000 1.253 140 Q HN 0.199 nan 8.270 nan 0.000 0.457 141 V N 1.856 121.763 119.914 -0.011 0.000 2.630 141 V HA 0.431 4.551 4.120 0.000 0.000 0.305 141 V C -0.475 175.625 176.094 0.010 0.000 1.046 141 V CA -0.674 61.639 62.300 0.020 0.000 0.934 141 V CB 2.124 34.031 31.823 0.139 0.000 1.003 141 V HN 0.645 nan 8.190 nan 0.000 0.451 142 D N 1.043 121.461 120.400 0.029 0.000 2.457 142 D HA 0.719 5.359 4.640 0.000 0.000 0.240 142 D C -1.277 175.060 176.300 0.062 0.000 1.041 142 D CA -0.032 53.968 54.000 -0.000 0.000 0.861 142 D CB 2.234 43.010 40.800 -0.040 0.000 1.394 142 D HN 0.525 nan 8.370 nan 0.000 0.473 143 V N 1.364 121.263 119.914 -0.025 0.000 2.752 143 V HA 0.444 4.564 4.120 0.000 0.000 0.302 143 V C -1.466 174.574 176.094 -0.090 0.000 1.133 143 V CA -0.677 61.614 62.300 -0.015 0.000 0.919 143 V CB 1.702 33.435 31.823 -0.149 0.000 1.026 143 V HN 0.617 nan 8.190 nan 0.000 0.429 144 E N 6.094 126.271 120.200 -0.039 0.000 2.248 144 E HA 0.741 5.091 4.350 0.000 0.000 0.272 144 E C -1.174 175.450 176.600 0.041 0.000 1.008 144 E CA -0.979 55.383 56.400 -0.064 0.000 0.856 144 E CB 2.585 32.234 29.700 -0.085 0.000 1.120 144 E HN 0.639 nan 8.360 nan 0.000 0.397 145 L N 2.400 123.712 121.223 0.149 0.000 2.493 145 L HA 0.479 4.819 4.340 0.000 0.000 0.265 145 L C -1.838 175.165 176.870 0.222 0.000 0.954 145 L CA -0.607 54.318 54.840 0.142 0.000 0.844 145 L CB 1.826 43.925 42.059 0.067 0.000 1.302 145 L HN 0.739 nan 8.230 nan 0.000 0.405 146 I N 6.231 126.916 120.570 0.191 0.000 2.420 146 I HA 0.344 4.514 4.170 0.000 0.000 0.282 146 I C -0.716 175.426 176.117 0.041 0.000 1.019 146 I CA -0.514 60.860 61.300 0.123 0.000 1.130 146 I CB 1.566 39.657 38.000 0.153 0.000 1.262 146 I HN 0.472 nan 8.210 nan 0.000 0.454 147 L N 6.242 127.451 121.223 -0.023 0.000 2.305 147 L HA 0.396 4.736 4.340 0.000 0.000 0.281 147 L C 0.179 176.960 176.870 -0.148 0.000 1.085 147 L CA 0.045 54.839 54.840 -0.076 0.000 0.813 147 L CB 1.131 43.129 42.059 -0.103 0.000 1.157 147 L HN 0.611 nan 8.230 nan 0.000 0.436 148 E N 2.880 123.004 120.200 -0.126 0.000 2.248 148 E HA 0.243 4.593 4.350 0.000 0.000 0.267 148 E C -0.987 175.531 176.600 -0.137 0.000 0.877 148 E CA -0.757 55.557 56.400 -0.143 0.000 0.759 148 E CB 1.543 31.201 29.700 -0.068 0.000 1.182 148 E HN 0.497 nan 8.360 nan 0.000 0.418 149 E N 3.714 123.822 120.200 -0.154 0.000 2.452 149 E HA 0.053 4.403 4.350 0.000 0.000 0.261 149 E C -1.987 174.604 176.600 -0.015 0.000 0.987 149 E CA -1.142 55.222 56.400 -0.059 0.000 0.926 149 E CB 0.356 30.084 29.700 0.046 0.000 0.934 149 E HN 0.372 nan 8.360 nan 0.000 0.452 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.104 63.100 0.007 0.000 0.800 150 P CB 0.000 31.709 31.700 0.015 0.000 0.726