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 2vxj_1_E DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.703 177.584 0.198 0.000 1.274 1 A CA 0.000 52.112 52.037 0.125 0.000 0.836 1 A CB 0.000 19.045 19.000 0.075 0.000 0.831 2 W N 1.585 122.896 121.300 0.017 0.000 3.022 2 W HA 0.732 5.392 4.660 0.000 0.000 0.335 2 W C -0.923 175.607 176.519 0.019 0.000 1.133 2 W CA -0.307 57.049 57.345 0.018 0.000 1.219 2 W CB 1.594 31.067 29.460 0.021 0.000 1.409 2 W HN 0.831 nan 8.180 nan 0.000 0.507 3 K N 4.084 123.929 120.400 -0.926 0.000 2.468 3 K HA 0.784 5.104 4.320 0.000 0.000 0.252 3 K C -0.636 175.036 176.600 -1.547 0.000 0.932 3 K CA -0.686 55.025 56.287 -0.961 0.000 0.794 3 K CB 1.819 34.059 32.500 -0.433 0.000 1.241 3 K HN 0.811 nan 8.250 nan 0.000 0.428 4 G N 1.973 109.995 108.800 -1.295 0.000 2.466 4 G HA2 0.187 4.147 3.960 0.000 0.000 0.291 4 G HA3 0.187 4.147 3.960 0.000 0.000 0.291 4 G C -1.680 173.120 174.900 -0.167 0.000 1.460 4 G CA -0.674 43.992 45.100 -0.723 0.000 0.791 4 G HN 0.415 nan 8.290 nan 0.000 0.505 5 E N -0.364 119.837 120.200 0.002 0.000 2.301 5 E HA 0.478 4.828 4.350 0.000 0.000 0.275 5 E C -0.427 176.284 176.600 0.186 0.000 1.030 5 E CA -0.447 56.008 56.400 0.091 0.000 0.852 5 E CB 2.217 31.944 29.700 0.044 0.000 1.060 5 E HN 0.239 nan 8.360 nan 0.000 0.401 6 V N 4.290 124.316 119.914 0.187 0.000 2.326 6 V HA 0.157 4.277 4.120 0.000 0.000 0.281 6 V C -0.113 176.013 176.094 0.053 0.000 1.015 6 V CA -0.750 61.658 62.300 0.180 0.000 0.823 6 V CB 0.878 32.862 31.823 0.269 0.000 1.009 6 V HN 0.443 nan 8.190 nan 0.000 0.436 7 L N 3.712 124.947 121.223 0.020 0.000 2.380 7 L HA 0.410 4.750 4.340 0.000 0.000 0.273 7 L C 1.589 178.378 176.870 -0.134 0.000 1.138 7 L CA 0.804 55.600 54.840 -0.072 0.000 0.832 7 L CB 1.238 43.275 42.059 -0.038 0.000 1.124 7 L HN 0.704 nan 8.230 nan 0.000 0.454 8 A N 3.233 125.828 122.820 -0.375 0.000 1.972 8 A HA -0.188 4.132 4.320 0.000 0.000 0.219 8 A C 1.607 179.044 177.584 -0.245 0.000 1.169 8 A CA 1.716 53.288 52.037 -0.775 0.000 0.635 8 A CB -0.706 17.601 19.000 -1.154 0.000 0.810 8 A HN 0.915 nan 8.150 nan 0.000 0.446 9 N N -0.144 118.507 118.700 -0.081 0.000 2.461 9 N HA -0.046 4.694 4.740 0.000 0.000 0.188 9 N C -0.000 175.588 175.510 0.131 0.000 1.134 9 N CA 0.309 53.415 53.050 0.093 0.000 0.878 9 N CB -0.709 37.793 38.487 0.026 0.000 0.972 9 N HN 0.271 nan 8.380 nan 0.000 0.456 10 N N 1.565 120.320 118.700 0.092 0.000 2.663 10 N HA 0.006 4.746 4.740 0.000 0.000 0.250 10 N C 0.625 176.066 175.510 -0.115 0.000 1.129 10 N CA -0.064 52.989 53.050 0.006 0.000 0.995 10 N CB 0.351 38.850 38.487 0.019 0.000 1.324 10 N HN 0.342 nan 8.380 nan 0.000 0.512 11 E N 2.485 122.475 120.200 -0.351 0.000 2.110 11 E HA -0.161 4.189 4.350 0.000 0.000 0.193 11 E C 1.314 177.663 176.600 -0.420 0.000 0.988 11 E CA 1.127 57.021 56.400 -0.844 0.000 0.804 11 E CB 0.123 29.352 29.700 -0.787 0.000 0.745 11 E HN 0.652 nan 8.360 nan 0.000 0.458 12 A N 0.547 123.238 122.820 -0.216 0.000 2.067 12 A HA 0.195 4.515 4.320 0.000 0.000 0.219 12 A C 1.186 178.719 177.584 -0.084 0.000 1.158 12 A CA 1.217 53.179 52.037 -0.126 0.000 0.661 12 A CB -0.677 18.275 19.000 -0.081 0.000 0.801 12 A HN 0.482 nan 8.150 nan 0.000 0.452 13 G N -1.722 107.041 108.800 -0.061 0.000 2.707 13 G HA2 0.098 4.058 3.960 0.000 0.000 0.686 13 G HA3 0.098 4.058 3.960 0.000 0.000 0.686 13 G C -0.621 174.278 174.900 -0.003 0.000 1.315 13 G CA -0.056 45.038 45.100 -0.011 0.000 0.832 13 G HN 0.891 nan 8.290 nan 0.000 0.573 14 Q N -0.454 119.352 119.800 0.010 0.000 2.372 14 Q HA 0.599 4.939 4.340 0.000 0.000 0.259 14 Q C 0.057 176.005 176.000 -0.087 0.000 0.993 14 Q CA -0.547 55.266 55.803 0.016 0.000 0.854 14 Q CB 1.558 30.364 28.738 0.113 0.000 1.231 14 Q HN 1.625 nan 8.270 nan 0.000 0.462 15 V N 4.925 124.787 119.914 -0.086 0.000 2.637 15 V HA 0.451 4.571 4.120 0.000 0.000 0.296 15 V C -0.027 175.880 176.094 -0.311 0.000 1.046 15 V CA 0.695 62.897 62.300 -0.164 0.000 1.066 15 V CB 0.842 32.609 31.823 -0.093 0.000 0.968 15 V HN 1.034 nan 8.190 nan 0.000 0.483 16 T N 2.538 116.753 114.554 -0.564 0.000 2.923 16 T HA 0.371 4.721 4.350 0.000 0.000 0.281 16 T C 1.056 175.425 174.700 -0.552 0.000 0.995 16 T CA 0.019 61.440 62.100 -1.132 0.000 0.985 16 T CB 1.428 69.374 68.868 -1.537 0.000 1.114 16 T HN 0.959 nan 8.240 nan 0.000 0.548 17 S N -0.230 115.194 115.700 -0.461 0.000 2.603 17 S HA 0.179 4.649 4.470 0.000 0.000 0.220 17 S C 0.790 175.357 174.600 -0.055 0.000 0.967 17 S CA -0.491 57.671 58.200 -0.063 0.000 0.920 17 S CB -0.493 62.811 63.200 0.173 0.000 0.773 17 S HN 0.637 nan 8.310 nan 0.000 0.529 18 I N 3.532 124.025 120.570 -0.128 0.000 2.396 18 I HA 0.249 4.419 4.170 0.000 0.000 0.289 18 I C -0.341 175.760 176.117 -0.028 0.000 1.056 18 I CA -0.642 60.636 61.300 -0.037 0.000 1.365 18 I CB 0.245 38.235 38.000 -0.016 0.000 1.407 18 I HN 0.181 nan 8.210 nan 0.000 0.509 19 I N 7.671 128.243 120.570 0.004 0.000 2.307 19 I HA 0.138 4.308 4.170 0.000 0.000 0.289 19 I C -0.049 176.096 176.117 0.047 0.000 1.021 19 I CA -1.003 60.310 61.300 0.023 0.000 1.224 19 I CB 0.091 38.094 38.000 0.004 0.000 1.376 19 I HN 0.395 nan 8.210 nan 0.000 0.470 20 Y N 7.699 128.003 120.300 0.008 0.000 2.496 20 Y HA 0.199 4.749 4.550 0.000 0.000 0.334 20 Y C 0.247 176.160 175.900 0.021 0.000 1.080 20 Y CA 0.427 58.547 58.100 0.034 0.000 1.355 20 Y CB 0.295 38.800 38.460 0.076 0.000 1.193 20 Y HN 0.523 nan 8.280 nan 0.000 0.523 21 N N 7.420 125.830 118.700 -0.482 0.000 2.404 21 N HA 0.365 5.105 4.740 0.000 0.000 0.297 21 N C -2.905 172.381 175.510 -0.373 0.000 1.163 21 N CA -1.912 50.971 53.050 -0.278 0.000 0.864 21 N CB 1.504 39.874 38.487 -0.195 0.000 1.247 21 N HN 0.367 nan 8.380 nan 0.000 0.510 22 P HA 0.088 nan 4.420 nan 0.000 0.265 22 P C 0.839 178.066 177.300 -0.122 0.000 1.193 22 P CA 0.748 63.813 63.100 -0.058 0.000 0.765 22 P CB 0.351 32.043 31.700 -0.013 0.000 0.823 23 G N 1.817 110.568 108.800 -0.082 0.000 2.217 23 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 23 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 23 G C 0.076 174.899 174.900 -0.128 0.000 0.990 23 G CA -0.233 44.818 45.100 -0.081 0.000 0.627 23 G HN 0.500 nan 8.290 nan 0.000 0.522 24 D N 0.361 120.577 120.400 -0.307 0.000 2.449 24 D HA 0.421 5.061 4.640 0.000 0.000 0.236 24 D C 0.583 176.852 176.300 -0.053 0.000 1.149 24 D CA 0.386 54.196 54.000 -0.316 0.000 0.878 24 D CB 1.520 41.899 40.800 -0.703 0.000 1.198 24 D HN 0.263 nan 8.370 nan 0.000 0.446 25 V N 3.426 123.342 119.914 0.004 0.000 2.459 25 V HA 0.491 4.611 4.120 0.000 0.000 0.295 25 V C 0.363 176.527 176.094 0.117 0.000 1.029 25 V CA -0.768 61.579 62.300 0.078 0.000 0.874 25 V CB 1.239 33.064 31.823 0.004 0.000 0.985 25 V HN 0.392 nan 8.190 nan 0.000 0.438 26 I N 1.170 121.876 120.570 0.226 0.000 2.828 26 I HA 0.871 5.041 4.170 0.000 0.000 0.302 26 I C -0.555 175.638 176.117 0.127 0.000 1.101 26 I CA -0.363 61.057 61.300 0.200 0.000 1.031 26 I CB 2.841 41.026 38.000 0.308 0.000 1.231 26 I HN 0.454 nan 8.210 nan 0.000 0.427 27 T N 5.873 120.461 114.554 0.057 0.000 2.848 27 T HA 0.634 4.984 4.350 0.000 0.000 0.285 27 T C -0.441 174.286 174.700 0.046 0.000 0.995 27 T CA -0.333 61.780 62.100 0.022 0.000 0.970 27 T CB 1.416 70.249 68.868 -0.059 0.000 0.976 27 T HN 0.416 nan 8.240 nan 0.000 0.441 28 I N 2.720 123.309 120.570 0.031 0.000 2.509 28 I HA 0.622 4.792 4.170 0.000 0.000 0.293 28 I C -0.792 175.344 176.117 0.031 0.000 1.020 28 I CA -1.191 60.124 61.300 0.026 0.000 1.088 28 I CB 2.185 40.161 38.000 -0.039 0.000 1.267 28 I HN 0.243 nan 8.210 nan 0.000 0.430 29 V N 4.622 124.560 119.914 0.039 0.000 2.531 29 V HA 0.700 4.820 4.120 0.000 0.000 0.301 29 V C -0.084 176.014 176.094 0.007 0.000 1.034 29 V CA -0.486 61.826 62.300 0.019 0.000 0.865 29 V CB 1.709 33.550 31.823 0.030 0.000 0.995 29 V HN 0.852 nan 8.190 nan 0.000 0.424 30 A N 3.774 126.569 122.820 -0.041 0.000 2.350 30 A HA 1.031 5.351 4.320 0.000 0.000 0.324 30 A C -0.242 177.270 177.584 -0.120 0.000 1.118 30 A CA -0.185 51.815 52.037 -0.061 0.000 0.783 30 A CB 1.737 20.663 19.000 -0.123 0.000 1.236 30 A HN 1.516 nan 8.150 nan 0.000 0.457 31 A N 0.565 123.339 122.820 -0.076 0.000 2.539 31 A HA 1.008 5.328 4.320 0.000 0.000 0.296 31 A C 0.074 177.648 177.584 -0.016 0.000 1.073 31 A CA 0.039 52.007 52.037 -0.115 0.000 0.700 31 A CB 1.343 20.302 19.000 -0.068 0.000 1.296 31 A HN 2.818 nan 8.150 nan 0.000 0.405 32 G N -1.086 107.614 108.800 -0.167 0.000 2.315 32 G HA2 0.308 4.268 3.960 0.000 0.000 0.296 32 G HA3 0.308 4.268 3.960 0.000 0.000 0.296 32 G C -1.811 172.944 174.900 -0.240 0.000 1.289 32 G CA -0.500 44.559 45.100 -0.069 0.000 0.996 32 G HN 1.259 nan 8.290 nan 0.000 0.487 33 W N 0.013 121.503 121.300 0.317 0.000 2.900 33 W HA 0.762 5.422 4.660 0.000 0.000 0.336 33 W C 0.152 176.741 176.519 0.117 0.000 1.064 33 W CA -0.033 57.464 57.345 0.253 0.000 1.237 33 W CB 2.562 32.086 29.460 0.107 0.000 1.391 33 W HN 1.285 nan 8.180 nan 0.000 0.468 34 A N 1.804 124.873 122.820 0.415 0.000 2.587 34 A HA 0.842 5.162 4.320 0.000 0.000 0.293 34 A C -1.407 176.400 177.584 0.371 0.000 1.087 34 A CA -0.695 51.422 52.037 0.134 0.000 0.692 34 A CB 2.071 20.854 19.000 -0.362 0.000 1.291 34 A HN 0.350 nan 8.150 nan 0.000 0.407 35 S N -0.908 114.909 115.700 0.196 0.000 2.526 35 S HA 0.564 5.034 4.470 0.000 0.000 0.293 35 S C -0.074 174.642 174.600 0.194 0.000 1.092 35 S CA -0.292 58.095 58.200 0.311 0.000 0.980 35 S CB 0.815 64.096 63.200 0.134 0.000 1.048 35 S HN 1.278 nan 8.310 nan 0.000 0.483 36 Y N 2.179 122.630 120.300 0.250 0.000 2.490 36 Y HA 0.582 5.132 4.550 0.000 0.000 0.281 36 Y C 1.247 177.161 175.900 0.024 0.000 1.174 36 Y CA 0.374 58.550 58.100 0.126 0.000 1.295 36 Y CB -0.019 38.465 38.460 0.040 0.000 1.062 36 Y HN 0.744 nan 8.280 nan 0.000 0.522 37 G N -0.552 108.064 108.800 -0.307 0.000 4.366 37 G HA2 -0.021 3.939 3.960 0.000 0.000 0.194 37 G HA3 -0.021 3.939 3.960 0.000 0.000 0.194 37 G C -2.314 172.461 174.900 -0.208 0.000 1.275 37 G CA -0.430 44.535 45.100 -0.225 0.000 0.847 37 G HN 0.210 nan 8.290 nan 0.000 0.299 38 P HA 0.233 nan 4.420 nan 0.000 0.270 38 P C 1.251 178.509 177.300 -0.070 0.000 1.223 38 P CA 1.072 64.104 63.100 -0.114 0.000 0.785 38 P CB 0.819 32.523 31.700 0.007 0.000 0.923 39 T N -2.389 112.125 114.554 -0.067 0.000 3.007 39 T HA -0.092 4.258 4.350 0.000 0.000 0.270 39 T C 0.750 175.359 174.700 -0.152 0.000 1.107 39 T CA 0.770 62.816 62.100 -0.089 0.000 1.118 39 T CB -0.402 68.421 68.868 -0.076 0.000 0.889 39 T HN 0.363 nan 8.240 nan 0.000 0.506 40 Q N 0.821 120.495 119.800 -0.211 0.000 2.382 40 Q HA 0.456 4.796 4.340 0.000 0.000 0.229 40 Q C -0.500 175.150 176.000 -0.583 0.000 1.006 40 Q CA -0.053 55.461 55.803 -0.482 0.000 0.916 40 Q CB 0.726 29.033 28.738 -0.720 0.000 1.235 40 Q HN 0.426 nan 8.270 nan 0.000 0.512 41 K N 0.251 120.235 120.400 -0.693 0.000 2.435 41 K HA 0.511 4.831 4.320 0.000 0.000 0.251 41 K C -1.230 175.197 176.600 -0.287 0.000 0.954 41 K CA -0.740 55.391 56.287 -0.260 0.000 0.820 41 K CB 1.986 34.490 32.500 0.006 0.000 1.292 41 K HN 0.462 nan 8.250 nan 0.000 0.436 42 W N 0.150 121.752 121.300 0.504 0.000 2.882 42 W HA 0.415 5.075 4.660 0.000 0.000 0.345 42 W C 0.254 177.074 176.519 0.502 0.000 1.125 42 W CA -1.092 56.563 57.345 0.517 0.000 1.167 42 W CB 1.871 31.547 29.460 0.361 0.000 1.431 42 W HN 0.783 nan 8.180 nan 0.000 0.543 43 G N 1.043 110.071 108.800 0.379 0.000 2.563 43 G HA2 0.270 4.230 3.960 0.000 0.000 0.283 43 G HA3 0.270 4.230 3.960 0.000 0.000 0.283 43 G C -1.809 173.025 174.900 -0.110 0.000 1.309 43 G CA -0.816 44.235 45.100 -0.081 0.000 1.022 43 G HN 0.099 nan 8.290 nan 0.000 0.501 44 P HA -0.045 nan 4.420 nan 0.000 0.228 44 P C 1.228 178.324 177.300 -0.341 0.000 1.151 44 P CA 0.984 63.508 63.100 -0.961 0.000 0.770 44 P CB 0.205 31.347 31.700 -0.931 0.000 0.786 45 Q N -0.897 118.818 119.800 -0.141 0.000 2.451 45 Q HA 0.187 4.527 4.340 0.000 0.000 0.206 45 Q C 1.235 177.324 176.000 0.148 0.000 0.947 45 Q CA 0.415 56.225 55.803 0.012 0.000 0.937 45 Q CB -0.215 28.568 28.738 0.075 0.000 1.025 45 Q HN 0.194 nan 8.270 nan 0.000 0.511 46 G N 2.043 110.932 108.800 0.148 0.000 2.601 46 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 46 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 46 G C -0.751 174.141 174.900 -0.014 0.000 1.294 46 G CA -0.111 45.059 45.100 0.118 0.000 0.912 46 G HN 0.347 nan 8.290 nan 0.000 0.574 47 D N 0.904 121.047 120.400 -0.428 0.000 2.467 47 D HA 0.334 4.974 4.640 0.000 0.000 0.220 47 D C 1.937 177.801 176.300 -0.726 0.000 1.103 47 D CA -0.202 53.361 54.000 -0.730 0.000 0.886 47 D CB 0.356 40.415 40.800 -1.234 0.000 1.025 47 D HN 0.628 nan 8.370 nan 0.000 0.514 48 R N 2.477 122.466 120.500 -0.852 0.000 2.241 48 R HA -0.048 4.292 4.340 0.000 0.000 0.224 48 R C 0.604 176.452 176.300 -0.754 0.000 1.101 48 R CA 0.984 56.158 56.100 -1.543 0.000 0.995 48 R CB -0.018 29.777 30.300 -0.842 0.000 0.870 48 R HN 0.343 nan 8.270 nan 0.000 0.463 49 E N 0.018 119.994 120.200 -0.372 0.000 2.474 49 E HA -0.012 4.338 4.350 0.000 0.000 0.194 49 E C -0.437 176.102 176.600 -0.101 0.000 1.041 49 E CA -0.091 56.213 56.400 -0.161 0.000 0.874 49 E CB 0.177 29.862 29.700 -0.026 0.000 0.914 49 E HN 0.334 nan 8.360 nan 0.000 0.498 50 H N 1.613 120.514 119.070 -0.282 0.000 2.487 50 H HA 0.169 4.725 4.556 0.000 0.000 0.333 50 H C -2.099 173.134 175.328 -0.160 0.000 1.114 50 H CA -2.099 53.818 56.048 -0.218 0.000 1.310 50 H CB 0.765 30.308 29.762 -0.366 0.000 1.462 50 H HN -0.105 nan 8.280 nan 0.000 0.516 51 P HA 0.102 nan 4.420 nan 0.000 0.276 51 P C -0.704 176.463 177.300 -0.222 0.000 1.261 51 P CA -0.529 62.402 63.100 -0.282 0.000 0.800 51 P CB 0.842 32.380 31.700 -0.269 0.000 1.066 52 D N 0.664 121.018 120.400 -0.077 0.000 2.365 52 D HA 0.061 4.701 4.640 0.000 0.000 0.237 52 D C -0.034 176.262 176.300 -0.006 0.000 1.190 52 D CA 0.088 54.088 54.000 -0.001 0.000 0.867 52 D CB 0.352 41.198 40.800 0.076 0.000 1.050 52 D HN 0.198 nan 8.370 nan 0.000 0.491 53 Q N 2.070 121.870 119.800 -0.001 0.000 2.201 53 Q HA 0.370 4.710 4.340 0.000 0.000 0.236 53 Q C 0.514 176.547 176.000 0.055 0.000 0.857 53 Q CA -0.337 55.473 55.803 0.012 0.000 1.025 53 Q CB 0.917 29.660 28.738 0.007 0.000 1.124 53 Q HN 0.689 nan 8.270 nan 0.000 0.473 54 G N 0.866 109.730 108.800 0.106 0.000 2.337 54 G HA2 -0.166 3.794 3.960 0.000 0.000 0.134 54 G HA3 -0.166 3.794 3.960 0.000 0.000 0.134 54 G C -0.289 174.655 174.900 0.073 0.000 1.052 54 G CA -0.695 44.489 45.100 0.141 0.000 0.737 54 G HN 0.226 nan 8.290 nan 0.000 0.485 55 L N 0.571 121.810 121.223 0.026 0.000 2.467 55 L HA 0.343 4.683 4.340 0.000 0.000 0.270 55 L C 2.481 179.204 176.870 -0.246 0.000 1.205 55 L CA -0.130 54.650 54.840 -0.100 0.000 0.828 55 L CB 0.502 42.499 42.059 -0.102 0.000 1.101 55 L HN 0.396 nan 8.230 nan 0.000 0.479 56 I N -0.912 119.578 120.570 -0.133 0.000 2.567 56 I HA -0.080 4.090 4.170 0.000 0.000 0.257 56 I C 0.798 176.779 176.117 -0.226 0.000 1.184 56 I CA 0.665 61.886 61.300 -0.132 0.000 1.451 56 I CB -0.092 37.906 38.000 -0.003 0.000 1.089 56 I HN 0.463 nan 8.210 nan 0.000 0.441 57 C N 1.897 121.043 119.300 -0.256 0.000 2.381 57 C HA 0.450 4.910 4.460 0.000 0.000 0.328 57 C C 1.310 176.152 174.990 -0.248 0.000 1.190 57 C CA -0.596 58.276 59.018 -0.243 0.000 1.369 57 C CB 0.552 28.205 27.740 -0.145 0.000 2.029 57 C HN 0.372 nan 8.230 nan 0.000 0.448 58 H N 1.675 120.710 119.070 -0.057 0.000 2.548 58 H HA 0.065 4.621 4.556 0.000 0.000 0.268 58 H C 0.746 176.017 175.328 -0.094 0.000 0.975 58 H CA 0.944 56.954 56.048 -0.062 0.000 1.195 58 H CB 0.292 30.028 29.762 -0.043 0.000 1.397 58 H HN 0.710 nan 8.280 nan 0.000 0.572 59 D N 0.167 120.553 120.400 -0.024 0.000 2.340 59 D HA 0.255 4.895 4.640 0.000 0.000 0.217 59 D C 0.607 176.783 176.300 -0.206 0.000 1.081 59 D CA 0.116 54.057 54.000 -0.098 0.000 0.842 59 D CB 0.651 41.408 40.800 -0.071 0.000 0.934 59 D HN 0.221 nan 8.370 nan 0.000 0.511 60 A N -0.076 122.611 122.820 -0.222 0.000 2.423 60 A HA 0.591 4.911 4.320 0.000 0.000 0.304 60 A C -0.607 176.803 177.584 -0.289 0.000 1.104 60 A CA -0.628 51.218 52.037 -0.318 0.000 0.757 60 A CB 1.125 19.996 19.000 -0.215 0.000 1.313 60 A HN -0.141 nan 8.150 nan 0.000 0.423 61 F N -0.080 119.795 119.950 -0.125 0.000 2.440 61 F HA 0.332 4.859 4.527 0.000 0.000 0.323 61 F C 1.366 177.013 175.800 -0.255 0.000 1.192 61 F CA -0.794 57.105 58.000 -0.169 0.000 1.252 61 F CB 0.326 39.226 39.000 -0.167 0.000 1.214 61 F HN 0.581 nan 8.300 nan 0.000 0.578 62 C N 2.196 121.436 119.300 -0.101 0.000 2.648 62 C HA 0.436 4.896 4.460 0.000 0.000 0.415 62 C C 1.265 175.931 174.990 -0.540 0.000 1.366 62 C CA 0.703 59.482 59.018 -0.399 0.000 1.756 62 C CB -1.175 26.233 27.740 -0.553 0.000 2.549 62 C HN 1.166 nan 8.230 nan 0.000 0.597 63 G N 4.115 112.564 108.800 -0.587 0.000 2.176 63 G HA2 0.022 3.982 3.960 0.000 0.000 0.253 63 G HA3 0.022 3.982 3.960 0.000 0.000 0.253 63 G C 0.228 174.961 174.900 -0.277 0.000 0.979 63 G CA 0.272 45.055 45.100 -0.528 0.000 0.641 63 G HN 1.671 nan 8.290 nan 0.000 0.530 64 A N -0.400 122.276 122.820 -0.240 0.000 2.287 64 A HA 0.794 5.114 4.320 0.000 0.000 0.273 64 A C 0.262 177.802 177.584 -0.073 0.000 1.091 64 A CA -0.087 51.887 52.037 -0.105 0.000 0.817 64 A CB 0.902 19.838 19.000 -0.106 0.000 1.069 64 A HN 1.409 nan 8.150 nan 0.000 0.492 65 L N 2.090 123.282 121.223 -0.051 0.000 2.331 65 L HA 0.543 4.883 4.340 0.000 0.000 0.278 65 L C 0.076 176.917 176.870 -0.050 0.000 1.106 65 L CA 0.267 55.127 54.840 0.033 0.000 0.824 65 L CB 0.985 43.040 42.059 -0.008 0.000 1.142 65 L HN 0.789 nan 8.230 nan 0.000 0.443 66 V N 3.541 123.443 119.914 -0.021 0.000 3.155 66 V HA 0.772 4.892 4.120 0.000 0.000 0.313 66 V C -0.442 175.614 176.094 -0.063 0.000 1.162 66 V CA -0.844 61.413 62.300 -0.072 0.000 1.048 66 V CB 1.973 33.749 31.823 -0.078 0.000 1.092 66 V HN 1.002 nan 8.190 nan 0.000 0.447 67 M N 0.506 120.044 119.600 -0.104 0.000 2.667 67 M HA 0.756 5.236 4.480 0.000 0.000 0.286 67 M C -1.322 174.923 176.300 -0.091 0.000 1.270 67 M CA -0.833 54.406 55.300 -0.103 0.000 0.826 67 M CB 2.633 35.142 32.600 -0.153 0.000 1.743 67 M HN 0.600 nan 8.290 nan 0.000 0.460 68 K N 1.288 121.640 120.400 -0.079 0.000 2.316 68 K HA 0.724 5.044 4.320 0.000 0.000 0.251 68 K C -1.593 174.971 176.600 -0.061 0.000 0.934 68 K CA -0.533 55.717 56.287 -0.062 0.000 0.802 68 K CB 2.811 35.282 32.500 -0.047 0.000 1.171 68 K HN 0.666 nan 8.250 nan 0.000 0.426 69 I N 2.960 123.507 120.570 -0.039 0.000 2.390 69 I HA 0.220 4.390 4.170 0.000 0.000 0.283 69 I C 0.902 177.022 176.117 0.005 0.000 1.016 69 I CA -0.090 61.202 61.300 -0.013 0.000 1.151 69 I CB 1.122 39.116 38.000 -0.010 0.000 1.293 69 I HN 0.978 nan 8.210 nan 0.000 0.458 70 G N 6.277 115.079 108.800 0.005 0.000 2.660 70 G HA2 -0.363 3.597 3.960 0.000 0.000 0.321 70 G HA3 -0.363 3.597 3.960 0.000 0.000 0.321 70 G C 0.397 175.295 174.900 -0.003 0.000 1.246 70 G CA 0.672 45.776 45.100 0.006 0.000 1.000 70 G HN 0.889 nan 8.290 nan 0.000 0.550 71 N N 0.891 119.592 118.700 0.002 0.000 2.546 71 N HA 0.357 5.097 4.740 0.000 0.000 0.286 71 N C 0.581 176.089 175.510 -0.002 0.000 1.259 71 N CA 0.538 53.586 53.050 -0.003 0.000 0.939 71 N CB 0.589 39.075 38.487 -0.002 0.000 1.243 71 N HN 0.900 nan 8.380 nan 0.000 0.511 72 S N -0.568 115.130 115.700 -0.004 0.000 2.624 72 S HA 0.487 4.957 4.470 0.000 0.000 0.263 72 S C 0.960 175.553 174.600 -0.011 0.000 1.287 72 S CA -0.446 57.751 58.200 -0.004 0.000 0.990 72 S CB 1.187 64.385 63.200 -0.003 0.000 0.950 72 S HN 0.316 nan 8.310 nan 0.000 0.561 73 G N 0.499 109.293 108.800 -0.010 0.000 2.653 73 G HA2 0.430 4.390 3.960 0.000 0.000 0.265 73 G HA3 0.430 4.390 3.960 0.000 0.000 0.265 73 G C 0.238 175.121 174.900 -0.030 0.000 1.237 73 G CA -0.224 44.865 45.100 -0.018 0.000 0.946 73 G HN 1.176 nan 8.290 nan 0.000 0.522 74 T N -1.709 112.820 114.554 -0.043 0.000 2.934 74 T HA 0.376 4.726 4.350 0.000 0.000 0.306 74 T C 0.113 174.778 174.700 -0.059 0.000 1.042 74 T CA 0.067 62.133 62.100 -0.058 0.000 1.145 74 T CB 0.403 69.227 68.868 -0.074 0.000 0.982 74 T HN 0.300 nan 8.240 nan 0.000 0.544 75 I N 4.082 124.605 120.570 -0.078 0.000 2.466 75 I HA 0.359 4.529 4.170 0.000 0.000 0.289 75 I C -2.519 173.516 176.117 -0.137 0.000 1.026 75 I CA -3.111 58.136 61.300 -0.089 0.000 1.078 75 I CB 2.597 40.542 38.000 -0.092 0.000 1.249 75 I HN 0.412 nan 8.210 nan 0.000 0.429 76 P HA 0.088 nan 4.420 nan 0.000 0.271 76 P C 0.294 177.469 177.300 -0.208 0.000 1.216 76 P CA -0.016 62.990 63.100 -0.157 0.000 0.771 76 P CB 1.223 32.835 31.700 -0.146 0.000 0.864 77 V N 1.624 121.420 119.914 -0.196 0.000 3.013 77 V HA 0.009 4.129 4.120 0.000 0.000 0.238 77 V C 1.074 177.060 176.094 -0.180 0.000 1.161 77 V CA 0.515 62.682 62.300 -0.221 0.000 1.170 77 V CB -0.830 30.877 31.823 -0.193 0.000 0.917 77 V HN 0.646 nan 8.190 nan 0.000 0.478 78 N N 0.677 119.276 118.700 -0.169 0.000 1.222 78 N HA -0.292 4.448 4.740 0.000 0.000 0.134 78 N C 1.502 176.892 175.510 -0.199 0.000 0.787 78 N CA 2.754 55.699 53.050 -0.175 0.000 0.929 78 N CB -1.377 37.027 38.487 -0.139 0.000 1.170 78 N HN 0.551 nan 8.380 nan 0.000 0.541 79 T N -1.660 112.796 114.554 -0.164 0.000 3.035 79 T HA 0.386 4.736 4.350 0.000 0.000 0.268 79 T C 1.056 175.690 174.700 -0.109 0.000 1.109 79 T CA 1.712 63.718 62.100 -0.156 0.000 1.119 79 T CB -0.212 68.587 68.868 -0.114 0.000 0.900 79 T HN 1.227 nan 8.240 nan 0.000 0.503 80 G N 0.087 108.827 108.800 -0.099 0.000 2.362 80 G HA2 0.385 4.345 3.960 0.000 0.000 0.288 80 G HA3 0.385 4.345 3.960 0.000 0.000 0.288 80 G C -2.252 172.605 174.900 -0.072 0.000 1.305 80 G CA -1.016 44.038 45.100 -0.076 0.000 0.910 80 G HN 0.408 nan 8.290 nan 0.000 0.518 81 L N -0.335 120.858 121.223 -0.051 0.000 2.408 81 L HA 0.678 5.018 4.340 0.000 0.000 0.268 81 L C -1.233 175.728 176.870 0.152 0.000 0.986 81 L CA -0.705 54.123 54.840 -0.020 0.000 0.820 81 L CB 2.438 44.323 42.059 -0.290 0.000 1.303 81 L HN 0.542 nan 8.230 nan 0.000 0.411 82 F N 3.617 123.614 119.950 0.079 0.000 2.375 82 F HA 0.467 4.994 4.527 0.000 0.000 0.361 82 F C 0.598 176.481 175.800 0.139 0.000 1.117 82 F CA -0.485 57.569 58.000 0.090 0.000 1.037 82 F CB 0.469 39.505 39.000 0.059 0.000 1.192 82 F HN 0.479 nan 8.300 nan 0.000 0.452 83 R N 3.458 123.742 120.500 -0.360 0.000 3.205 83 R HA -0.274 4.066 4.340 0.000 0.000 0.249 83 R C -1.349 174.989 176.300 0.064 0.000 0.937 83 R CA 0.675 56.633 56.100 -0.237 0.000 0.641 83 R CB -1.549 28.490 30.300 -0.435 0.000 1.114 83 R HN 0.703 nan 8.270 nan 0.000 0.451 84 W N 0.999 122.275 121.300 -0.041 0.000 2.417 84 W HA 0.486 5.146 4.660 -0.000 0.000 0.317 84 W C -0.379 176.167 176.519 0.045 0.000 1.121 84 W CA -0.531 56.818 57.345 0.007 0.000 1.208 84 W CB 1.086 30.547 29.460 0.001 0.000 1.253 84 W HN -0.028 nan 8.180 nan 0.000 0.533 85 V N 6.619 126.222 119.914 -0.518 0.000 2.495 85 V HA 0.651 4.771 4.120 0.000 0.000 0.298 85 V C 0.552 175.898 176.094 -1.247 0.000 1.031 85 V CA -1.095 60.902 62.300 -0.505 0.000 0.871 85 V CB 0.769 32.442 31.823 -0.250 0.000 0.988 85 V HN 0.776 nan 8.190 nan 0.000 0.432 86 A N 6.695 128.849 122.820 -1.111 0.000 2.327 86 A HA 0.679 4.999 4.320 0.000 0.000 0.255 86 A C -2.232 175.032 177.584 -0.533 0.000 1.099 86 A CA -0.930 50.417 52.037 -1.150 0.000 0.801 86 A CB -0.430 18.081 19.000 -0.814 0.000 1.062 86 A HN 0.707 nan 8.150 nan 0.000 0.496 87 P HA 0.136 nan 4.420 nan 0.000 0.272 87 P C -0.508 176.732 177.300 -0.099 0.000 1.230 87 P CA -0.444 62.558 63.100 -0.164 0.000 0.788 87 P CB 0.156 31.805 31.700 -0.086 0.000 0.949 88 N N 2.505 121.165 118.700 -0.066 0.000 2.225 88 N HA -0.110 4.630 4.740 0.000 0.000 0.257 88 N C 0.444 175.946 175.510 -0.013 0.000 1.252 88 N CA 0.902 53.933 53.050 -0.032 0.000 0.833 88 N CB -0.582 37.889 38.487 -0.027 0.000 1.068 88 N HN 0.357 nan 8.380 nan 0.000 0.468 89 N N -1.079 117.625 118.700 0.007 0.000 2.725 89 N HA -0.189 4.551 4.740 0.000 0.000 0.249 89 N C -1.293 174.232 175.510 0.024 0.000 1.103 89 N CA 0.461 53.522 53.050 0.018 0.000 0.707 89 N CB -1.054 37.437 38.487 0.007 0.000 1.043 89 N HN 0.168 nan 8.380 nan 0.000 0.553 90 V N 1.059 120.990 119.914 0.029 0.000 2.427 90 V HA 0.476 4.596 4.120 0.000 0.000 0.286 90 V C 0.406 176.570 176.094 0.117 0.000 1.034 90 V CA -0.186 62.132 62.300 0.030 0.000 0.893 90 V CB 1.826 33.633 31.823 -0.026 0.000 0.982 90 V HN 0.314 nan 8.190 nan 0.000 0.452 91 Q N 3.992 123.868 119.800 0.127 0.000 2.647 91 Q HA 0.729 5.069 4.340 0.000 0.000 0.283 91 Q C -0.438 175.640 176.000 0.131 0.000 0.943 91 Q CA -0.405 55.527 55.803 0.216 0.000 0.813 91 Q CB 2.151 30.989 28.738 0.167 0.000 1.477 91 Q HN 1.230 nan 8.270 nan 0.000 0.393 92 G N 0.098 108.983 108.800 0.142 0.000 2.343 92 G HA2 0.404 4.364 3.960 0.000 0.000 0.562 92 G HA3 0.404 4.364 3.960 0.000 0.000 0.562 92 G C -1.030 173.907 174.900 0.061 0.000 1.269 92 G CA -0.338 44.805 45.100 0.072 0.000 1.011 92 G HN 1.312 nan 8.290 nan 0.000 0.498 93 A N -0.397 122.431 122.820 0.015 0.000 2.546 93 A HA 0.527 4.847 4.320 0.000 0.000 0.243 93 A C 0.760 178.322 177.584 -0.036 0.000 1.063 93 A CA 0.322 52.347 52.037 -0.020 0.000 0.757 93 A CB -0.273 18.700 19.000 -0.045 0.000 0.991 93 A HN 1.064 nan 8.150 nan 0.000 0.503 94 I N 2.567 123.096 120.570 -0.069 0.000 2.396 94 I HA 0.157 4.327 4.170 0.000 0.000 0.289 94 I C 0.305 176.311 176.117 -0.185 0.000 1.056 94 I CA 0.355 61.589 61.300 -0.111 0.000 1.365 94 I CB 0.900 38.829 38.000 -0.118 0.000 1.407 94 I HN 0.538 nan 8.210 nan 0.000 0.509 95 T N 7.587 122.055 114.554 -0.143 0.000 2.797 95 T HA 0.542 4.892 4.350 0.000 0.000 0.279 95 T C -0.149 174.481 174.700 -0.117 0.000 0.991 95 T CA -0.500 61.513 62.100 -0.145 0.000 0.979 95 T CB 1.113 69.925 68.868 -0.094 0.000 0.943 95 T HN 0.275 nan 8.240 nan 0.000 0.444 96 L N 4.587 125.743 121.223 -0.111 0.000 2.307 96 L HA 0.677 5.017 4.340 0.000 0.000 0.282 96 L C -0.421 176.476 176.870 0.045 0.000 1.051 96 L CA -0.740 54.084 54.840 -0.026 0.000 0.804 96 L CB 0.963 43.034 42.059 0.019 0.000 1.197 96 L HN 0.508 nan 8.230 nan 0.000 0.431 97 I N 1.533 122.153 120.570 0.083 0.000 2.656 97 I HA 0.232 4.402 4.170 0.000 0.000 0.292 97 I C -1.089 175.171 176.117 0.239 0.000 1.144 97 I CA -0.862 60.526 61.300 0.145 0.000 1.038 97 I CB 2.054 40.107 38.000 0.088 0.000 1.244 97 I HN 0.359 nan 8.210 nan 0.000 0.420 98 Y N 4.496 124.916 120.300 0.200 0.000 2.465 98 Y HA 0.159 4.709 4.550 0.000 0.000 0.331 98 Y C 0.496 176.516 175.900 0.200 0.000 1.102 98 Y CA 0.146 58.380 58.100 0.224 0.000 1.358 98 Y CB 0.486 39.068 38.460 0.203 0.000 1.213 98 Y HN 0.534 nan 8.280 nan 0.000 0.525 99 N N 5.130 123.669 118.700 -0.269 0.000 2.405 99 N HA 0.132 4.872 4.740 0.000 0.000 0.260 99 N C -1.363 173.946 175.510 -0.336 0.000 1.152 99 N CA 0.322 53.239 53.050 -0.221 0.000 0.948 99 N CB 0.084 38.434 38.487 -0.229 0.000 1.111 99 N HN 0.747 nan 8.380 nan 0.000 0.485 100 D N 1.126 121.412 120.400 -0.188 0.000 2.677 100 D HA 0.314 4.954 4.640 0.000 0.000 0.298 100 D C -1.175 175.057 176.300 -0.113 0.000 1.250 100 D CA -0.472 53.347 54.000 -0.303 0.000 0.888 100 D CB 1.482 41.892 40.800 -0.650 0.000 1.397 100 D HN 0.051 nan 8.370 nan 0.000 0.461 101 V N 2.349 122.221 119.914 -0.071 0.000 2.530 101 V HA 0.327 4.447 4.120 0.000 0.000 0.282 101 V C -1.930 174.277 176.094 0.187 0.000 1.048 101 V CA -1.162 61.172 62.300 0.057 0.000 0.997 101 V CB 1.066 32.921 31.823 0.053 0.000 0.987 101 V HN 0.441 nan 8.190 nan 0.000 0.477 102 P HA 0.235 nan 4.420 nan 0.000 0.264 102 P C 0.916 178.328 177.300 0.187 0.000 1.193 102 P CA 1.297 64.537 63.100 0.233 0.000 0.763 102 P CB 0.605 32.376 31.700 0.119 0.000 0.810 103 G N 2.215 111.146 108.800 0.219 0.000 2.238 103 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 103 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 103 G C 0.635 175.636 174.900 0.169 0.000 0.996 103 G CA 0.364 45.554 45.100 0.150 0.000 0.632 103 G HN 0.707 nan 8.290 nan 0.000 0.503 104 T N -2.584 112.101 114.554 0.218 0.000 3.228 104 T HA 0.480 4.830 4.350 0.000 0.000 0.278 104 T C 1.284 176.065 174.700 0.135 0.000 1.014 104 T CA 0.378 62.562 62.100 0.139 0.000 0.904 104 T CB -0.095 68.824 68.868 0.085 0.000 1.110 104 T HN 0.242 nan 8.240 nan 0.000 0.541 105 Y N 1.282 121.626 120.300 0.072 0.000 2.517 105 Y HA 0.341 4.891 4.550 0.000 0.000 0.281 105 Y C 2.553 178.475 175.900 0.037 0.000 1.125 105 Y CA 0.358 58.501 58.100 0.072 0.000 1.283 105 Y CB -0.377 38.122 38.460 0.064 0.000 1.042 105 Y HN 0.441 nan 8.280 nan 0.000 0.547 106 G N 0.958 109.860 108.800 0.169 0.000 2.475 106 G HA2 -0.324 3.636 3.960 0.000 0.000 0.220 106 G HA3 -0.324 3.636 3.960 0.000 0.000 0.220 106 G C 1.347 176.280 174.900 0.054 0.000 1.125 106 G CA 1.301 46.458 45.100 0.094 0.000 0.755 106 G HN 0.482 nan 8.290 nan 0.000 0.565 107 N N 0.549 119.276 118.700 0.045 0.000 2.314 107 N HA 0.051 4.791 4.740 0.000 0.000 0.200 107 N C -0.142 175.362 175.510 -0.010 0.000 1.135 107 N CA -0.384 52.674 53.050 0.013 0.000 0.835 107 N CB -0.338 38.155 38.487 0.010 0.000 0.989 107 N HN 0.051 nan 8.380 nan 0.000 0.478 108 N N 0.531 119.226 118.700 -0.009 0.000 2.483 108 N HA 0.297 5.037 4.740 0.000 0.000 0.269 108 N C -0.228 175.221 175.510 -0.103 0.000 1.209 108 N CA -0.184 52.824 53.050 -0.070 0.000 0.969 108 N CB 1.338 39.754 38.487 -0.119 0.000 1.173 108 N HN 0.424 nan 8.380 nan 0.000 0.475 109 S N -1.524 114.087 115.700 -0.149 0.000 2.607 109 S HA 0.858 5.328 4.470 0.000 0.000 0.273 109 S C 0.130 174.626 174.600 -0.172 0.000 1.148 109 S CA -0.154 57.968 58.200 -0.129 0.000 0.833 109 S CB 1.472 64.629 63.200 -0.071 0.000 1.130 109 S HN 0.959 nan 8.310 nan 0.000 0.470 110 G N 0.786 109.507 108.800 -0.131 0.000 2.693 110 G HA2 0.324 4.284 3.960 0.000 0.000 0.226 110 G HA3 0.324 4.284 3.960 0.000 0.000 0.226 110 G C -0.180 174.579 174.900 -0.236 0.000 1.354 110 G CA 0.210 45.235 45.100 -0.126 0.000 0.873 110 G HN 2.485 nan 8.290 nan 0.000 0.562 111 S N -1.849 113.701 115.700 -0.250 0.000 2.636 111 S HA 0.781 5.251 4.470 0.000 0.000 0.268 111 S C -1.328 173.068 174.600 -0.341 0.000 1.159 111 S CA -0.840 57.160 58.200 -0.332 0.000 0.815 111 S CB 1.783 64.912 63.200 -0.119 0.000 1.130 111 S HN 1.455 nan 8.310 nan 0.000 0.471 112 F N 1.201 121.208 119.950 0.095 0.000 2.495 112 F HA 0.733 5.260 4.527 0.000 0.000 0.327 112 F C 0.773 176.609 175.800 0.061 0.000 1.103 112 F CA -1.012 57.032 58.000 0.073 0.000 0.949 112 F CB 2.010 41.066 39.000 0.093 0.000 1.142 112 F HN 0.652 nan 8.300 nan 0.000 0.457 113 S N 2.203 118.035 115.700 0.220 0.000 2.489 113 S HA 0.698 5.168 4.470 0.000 0.000 0.277 113 S C -0.828 173.835 174.600 0.105 0.000 1.230 113 S CA -0.374 57.889 58.200 0.106 0.000 1.053 113 S CB 0.208 63.437 63.200 0.049 0.000 0.955 113 S HN 0.398 nan 8.310 nan 0.000 0.488 114 V N 5.560 125.531 119.914 0.096 0.000 2.656 114 V HA 0.478 4.598 4.120 0.000 0.000 0.307 114 V C -0.595 175.548 176.094 0.081 0.000 1.051 114 V CA -1.067 61.321 62.300 0.147 0.000 0.893 114 V CB 2.053 34.066 31.823 0.317 0.000 0.999 114 V HN 0.881 nan 8.190 nan 0.000 0.426 115 N N 3.277 122.032 118.700 0.092 0.000 2.362 115 N HA 0.791 5.531 4.740 0.000 0.000 0.298 115 N C -1.222 174.392 175.510 0.173 0.000 1.048 115 N CA -0.488 52.616 53.050 0.091 0.000 0.858 115 N CB 2.061 40.571 38.487 0.039 0.000 1.218 115 N HN 0.601 nan 8.380 nan 0.000 0.488 116 I N 0.586 121.303 120.570 0.245 0.000 2.582 116 I HA 0.666 4.836 4.170 0.000 0.000 0.292 116 I C 0.199 176.413 176.117 0.161 0.000 1.066 116 I CA -0.788 60.631 61.300 0.198 0.000 1.053 116 I CB 2.240 40.375 38.000 0.225 0.000 1.241 116 I HN 0.512 nan 8.210 nan 0.000 0.421 117 G N 4.103 112.968 108.800 0.107 0.000 2.642 117 G HA2 0.594 4.554 3.960 0.000 0.000 0.293 117 G HA3 0.594 4.554 3.960 0.000 0.000 0.293 117 G C -1.481 173.459 174.900 0.067 0.000 1.341 117 G CA -0.744 44.406 45.100 0.083 0.000 0.916 117 G HN 0.445 nan 8.290 nan 0.000 0.474 118 K N 0.924 121.353 120.400 0.048 0.000 2.156 118 K HA 0.364 4.684 4.320 0.000 0.000 0.271 118 K C -0.927 175.675 176.600 0.004 0.000 0.995 118 K CA -0.708 55.596 56.287 0.029 0.000 0.890 118 K CB 1.637 34.143 32.500 0.010 0.000 1.073 118 K HN 0.417 nan 8.250 nan 0.000 0.454 119 D N 1.859 122.252 120.400 -0.011 0.000 2.388 119 D HA 0.074 4.714 4.640 0.000 0.000 0.254 119 D C 0.113 176.394 176.300 -0.031 0.000 1.111 119 D CA -0.396 53.583 54.000 -0.036 0.000 0.993 119 D CB 0.938 41.694 40.800 -0.075 0.000 1.118 119 D HN 0.330 nan 8.370 nan 0.000 0.502 120 Q N 0.208 119.989 119.800 -0.031 0.000 2.369 120 Q HA 0.121 4.461 4.340 0.000 0.000 0.295 120 Q C -0.318 175.664 176.000 -0.029 0.000 1.075 120 Q CA 0.600 56.388 55.803 -0.025 0.000 0.941 120 Q CB 0.619 29.346 28.738 -0.020 0.000 1.260 120 Q HN 0.277 nan 8.270 nan 0.000 0.417 121 S N 0.000 115.684 115.700 -0.027 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 121 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517