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_O 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 0.000 177.712 177.584 0.213 0.000 1.274 1 A CA 0.000 52.114 52.037 0.129 0.000 0.836 1 A CB 0.000 19.046 19.000 0.076 0.000 0.831 2 W N 1.330 122.640 121.300 0.018 0.000 3.138 2 W HA 0.715 5.376 4.660 0.001 0.000 0.331 2 W C -1.027 175.504 176.519 0.020 0.000 1.166 2 W CA -0.264 57.093 57.345 0.019 0.000 1.212 2 W CB 1.562 31.036 29.460 0.023 0.000 1.399 2 W HN 0.830 nan 8.180 nan 0.000 0.514 3 K N 4.431 124.268 120.400 -0.939 0.000 2.482 3 K HA 0.745 5.065 4.320 0.000 0.000 0.251 3 K C -0.485 175.228 176.600 -1.479 0.000 0.936 3 K CA -0.372 55.362 56.287 -0.922 0.000 0.791 3 K CB 1.689 33.939 32.500 -0.416 0.000 1.213 3 K HN 0.832 nan 8.250 nan 0.000 0.428 4 G N 2.135 110.143 108.800 -1.319 0.000 2.450 4 G HA2 0.244 4.204 3.960 0.000 0.000 0.273 4 G HA3 0.244 4.204 3.960 0.000 0.000 0.273 4 G C -1.620 173.180 174.900 -0.167 0.000 1.221 4 G CA -0.521 44.167 45.100 -0.686 0.000 0.900 4 G HN 0.441 nan 8.290 nan 0.000 0.483 5 E N -0.567 119.675 120.200 0.070 0.000 2.256 5 E HA 0.584 4.935 4.350 0.000 0.000 0.267 5 E C -1.101 175.643 176.600 0.240 0.000 0.892 5 E CA -0.696 55.792 56.400 0.148 0.000 0.775 5 E CB 2.722 32.466 29.700 0.073 0.000 1.207 5 E HN 0.280 nan 8.360 nan 0.000 0.420 6 V N 3.156 123.203 119.914 0.222 0.000 2.326 6 V HA 0.193 4.314 4.120 0.000 0.000 0.281 6 V C -0.316 175.822 176.094 0.072 0.000 1.015 6 V CA -0.778 61.642 62.300 0.200 0.000 0.823 6 V CB 0.774 32.771 31.823 0.289 0.000 1.009 6 V HN 0.443 nan 8.190 nan 0.000 0.436 7 L N 3.566 124.809 121.223 0.032 0.000 2.380 7 L HA 0.411 4.751 4.340 0.000 0.000 0.273 7 L C 1.607 178.407 176.870 -0.117 0.000 1.138 7 L CA 0.786 55.588 54.840 -0.063 0.000 0.832 7 L CB 1.008 43.049 42.059 -0.030 0.000 1.124 7 L HN 0.696 nan 8.230 nan 0.000 0.454 8 A N 3.341 125.945 122.820 -0.359 0.000 1.972 8 A HA -0.184 4.136 4.320 0.000 0.000 0.219 8 A C 1.527 178.982 177.584 -0.215 0.000 1.169 8 A CA 1.675 53.268 52.037 -0.740 0.000 0.635 8 A CB -0.718 17.539 19.000 -1.237 0.000 0.810 8 A HN 0.908 nan 8.150 nan 0.000 0.446 9 N N -0.243 118.414 118.700 -0.072 0.000 2.370 9 N HA -0.027 4.714 4.740 0.000 0.000 0.198 9 N C -0.163 175.418 175.510 0.118 0.000 1.156 9 N CA 0.073 53.182 53.050 0.099 0.000 0.839 9 N CB -0.664 37.841 38.487 0.030 0.000 0.989 9 N HN 0.227 nan 8.380 nan 0.000 0.468 10 N N 1.484 120.235 118.700 0.085 0.000 2.719 10 N HA 0.012 4.752 4.740 0.000 0.000 0.243 10 N C 0.574 175.995 175.510 -0.149 0.000 1.104 10 N CA -0.074 52.971 53.050 -0.009 0.000 0.981 10 N CB 0.510 39.006 38.487 0.016 0.000 1.290 10 N HN 0.387 nan 8.380 nan 0.000 0.513 11 E N 2.371 122.341 120.200 -0.384 0.000 2.150 11 E HA -0.135 4.216 4.350 0.000 0.000 0.193 11 E C 1.313 177.632 176.600 -0.468 0.000 0.985 11 E CA 1.067 56.898 56.400 -0.947 0.000 0.814 11 E CB 0.212 29.378 29.700 -0.890 0.000 0.752 11 E HN 0.617 nan 8.360 nan 0.000 0.466 12 A N 0.528 123.204 122.820 -0.241 0.000 1.929 12 A HA 0.276 4.596 4.320 0.000 0.000 0.216 12 A C 1.236 178.764 177.584 -0.093 0.000 1.176 12 A CA 1.250 53.205 52.037 -0.137 0.000 0.628 12 A CB -0.519 18.427 19.000 -0.090 0.000 0.816 12 A HN 0.486 nan 8.150 nan 0.000 0.444 13 G N -1.808 106.951 108.800 -0.070 0.000 2.555 13 G HA2 0.176 4.136 3.960 0.000 0.000 0.686 13 G HA3 0.176 4.136 3.960 0.000 0.000 0.686 13 G C -0.725 174.167 174.900 -0.013 0.000 1.275 13 G CA -0.102 44.984 45.100 -0.023 0.000 0.871 13 G HN 0.761 nan 8.290 nan 0.000 0.603 14 Q N -0.042 119.759 119.800 0.001 0.000 2.398 14 Q HA 0.581 4.922 4.340 0.000 0.000 0.251 14 Q C 0.218 176.155 176.000 -0.104 0.000 0.999 14 Q CA -0.561 55.244 55.803 0.004 0.000 0.874 14 Q CB 1.222 30.013 28.738 0.088 0.000 1.215 14 Q HN 0.965 nan 8.270 nan 0.000 0.470 15 V N 4.189 124.044 119.914 -0.098 0.000 2.572 15 V HA 0.271 4.391 4.120 0.000 0.000 0.291 15 V C 0.828 176.731 176.094 -0.317 0.000 1.039 15 V CA 0.152 62.351 62.300 -0.169 0.000 1.055 15 V CB 0.536 32.303 31.823 -0.093 0.000 0.969 15 V HN 0.952 nan 8.190 nan 0.000 0.482 16 T N 0.827 115.042 114.554 -0.566 0.000 2.897 16 T HA 0.287 4.637 4.350 0.000 0.000 0.278 16 T C 1.014 175.426 174.700 -0.481 0.000 0.981 16 T CA 0.007 61.466 62.100 -1.068 0.000 0.973 16 T CB 1.456 69.457 68.868 -1.446 0.000 1.092 16 T HN 0.777 nan 8.240 nan 0.000 0.543 17 S N -0.132 115.369 115.700 -0.333 0.000 2.650 17 S HA 0.196 4.667 4.470 0.000 0.000 0.219 17 S C 0.624 175.212 174.600 -0.021 0.000 0.960 17 S CA -0.597 57.590 58.200 -0.022 0.000 0.925 17 S CB -0.575 62.733 63.200 0.180 0.000 0.775 17 S HN 0.612 nan 8.310 nan 0.000 0.525 18 I N 3.184 123.695 120.570 -0.100 0.000 2.371 18 I HA 0.323 4.493 4.170 0.000 0.000 0.290 18 I C -0.123 175.987 176.117 -0.012 0.000 1.028 18 I CA -0.769 60.520 61.300 -0.018 0.000 1.345 18 I CB 0.722 38.724 38.000 0.002 0.000 1.407 18 I HN 0.217 nan 8.210 nan 0.000 0.501 19 I N 7.369 127.947 120.570 0.013 0.000 2.330 19 I HA 0.140 4.310 4.170 0.000 0.000 0.289 19 I C -0.226 175.916 176.117 0.041 0.000 1.001 19 I CA -0.794 60.522 61.300 0.026 0.000 1.193 19 I CB 0.808 38.811 38.000 0.005 0.000 1.345 19 I HN 0.436 nan 8.210 nan 0.000 0.461 20 Y N 7.921 128.228 120.300 0.012 0.000 2.436 20 Y HA 0.244 4.794 4.550 0.000 0.000 0.336 20 Y C 0.063 175.975 175.900 0.020 0.000 1.049 20 Y CA 0.151 58.272 58.100 0.035 0.000 1.294 20 Y CB 0.363 38.867 38.460 0.073 0.000 1.179 20 Y HN 0.503 nan 8.280 nan 0.000 0.520 21 N N 7.575 125.947 118.700 -0.547 0.000 2.384 21 N HA 0.325 5.066 4.740 0.000 0.000 0.301 21 N C -2.939 172.351 175.510 -0.367 0.000 1.133 21 N CA -1.930 50.944 53.050 -0.295 0.000 0.853 21 N CB 1.483 39.855 38.487 -0.193 0.000 1.241 21 N HN 0.383 nan 8.380 nan 0.000 0.502 22 P HA -0.013 nan 4.420 nan 0.000 0.259 22 P C 0.900 178.141 177.300 -0.097 0.000 1.163 22 P CA 1.119 64.193 63.100 -0.044 0.000 0.760 22 P CB 0.074 31.764 31.700 -0.016 0.000 0.762 23 G N 2.356 111.119 108.800 -0.061 0.000 2.225 23 G HA2 -0.213 3.747 3.960 0.000 0.000 0.254 23 G HA3 -0.213 3.747 3.960 0.000 0.000 0.254 23 G C 0.056 174.889 174.900 -0.111 0.000 0.988 23 G CA -0.246 44.812 45.100 -0.070 0.000 0.625 23 G HN 0.491 nan 8.290 nan 0.000 0.527 24 D N 0.427 120.659 120.400 -0.281 0.000 2.443 24 D HA 0.420 5.060 4.640 0.000 0.000 0.239 24 D C 0.505 176.784 176.300 -0.034 0.000 1.136 24 D CA 0.362 54.177 54.000 -0.308 0.000 0.879 24 D CB 1.627 41.991 40.800 -0.727 0.000 1.195 24 D HN 0.213 nan 8.370 nan 0.000 0.443 25 V N 3.765 123.685 119.914 0.011 0.000 2.417 25 V HA 0.490 4.611 4.120 0.000 0.000 0.291 25 V C 0.378 176.543 176.094 0.120 0.000 1.024 25 V CA -0.724 61.626 62.300 0.083 0.000 0.861 25 V CB 1.259 33.087 31.823 0.010 0.000 0.985 25 V HN 0.386 nan 8.190 nan 0.000 0.436 26 I N 1.398 122.104 120.570 0.228 0.000 2.828 26 I HA 0.870 5.041 4.170 0.000 0.000 0.302 26 I C -0.562 175.637 176.117 0.137 0.000 1.101 26 I CA -0.374 61.046 61.300 0.199 0.000 1.031 26 I CB 2.867 41.051 38.000 0.307 0.000 1.231 26 I HN 0.443 nan 8.210 nan 0.000 0.427 27 T N 5.447 120.037 114.554 0.061 0.000 2.861 27 T HA 0.675 5.025 4.350 0.000 0.000 0.287 27 T C -0.496 174.230 174.700 0.044 0.000 1.003 27 T CA -0.359 61.755 62.100 0.023 0.000 0.977 27 T CB 1.629 70.463 68.868 -0.057 0.000 0.996 27 T HN 0.445 nan 8.240 nan 0.000 0.448 28 I N 2.337 122.924 120.570 0.028 0.000 2.545 28 I HA 0.602 4.772 4.170 0.000 0.000 0.292 28 I C -0.885 175.247 176.117 0.026 0.000 1.040 28 I CA -1.182 60.130 61.300 0.021 0.000 1.068 28 I CB 2.237 40.211 38.000 -0.043 0.000 1.251 28 I HN 0.248 nan 8.210 nan 0.000 0.424 29 V N 4.620 124.556 119.914 0.037 0.000 2.531 29 V HA 0.752 4.872 4.120 0.000 0.000 0.301 29 V C -0.093 176.003 176.094 0.005 0.000 1.034 29 V CA -0.489 61.821 62.300 0.018 0.000 0.865 29 V CB 1.641 33.483 31.823 0.033 0.000 0.995 29 V HN 0.837 nan 8.190 nan 0.000 0.424 30 A N 3.773 126.565 122.820 -0.047 0.000 2.350 30 A HA 1.032 5.352 4.320 0.000 0.000 0.324 30 A C -0.271 177.237 177.584 -0.127 0.000 1.118 30 A CA -0.186 51.806 52.037 -0.075 0.000 0.783 30 A CB 1.754 20.660 19.000 -0.157 0.000 1.236 30 A HN 1.541 nan 8.150 nan 0.000 0.457 31 A N 0.696 123.473 122.820 -0.073 0.000 2.572 31 A HA 1.010 5.330 4.320 0.000 0.000 0.295 31 A C 0.074 177.677 177.584 0.032 0.000 1.072 31 A CA 0.074 52.054 52.037 -0.095 0.000 0.691 31 A CB 1.259 20.229 19.000 -0.051 0.000 1.291 31 A HN 2.833 nan 8.150 nan 0.000 0.404 32 G N -1.090 107.647 108.800 -0.105 0.000 2.315 32 G HA2 0.302 4.263 3.960 0.000 0.000 0.296 32 G HA3 0.302 4.263 3.960 0.000 0.000 0.296 32 G C -1.789 172.989 174.900 -0.203 0.000 1.289 32 G CA -0.424 44.659 45.100 -0.027 0.000 0.996 32 G HN 1.332 nan 8.290 nan 0.000 0.487 33 W N 0.050 121.527 121.300 0.295 0.000 2.839 33 W HA 0.784 5.444 4.660 0.000 0.000 0.334 33 W C 0.178 176.733 176.519 0.060 0.000 1.064 33 W CA 0.004 57.482 57.345 0.222 0.000 1.236 33 W CB 2.517 32.031 29.460 0.091 0.000 1.405 33 W HN 1.307 nan 8.180 nan 0.000 0.478 34 A N 1.737 124.764 122.820 0.343 0.000 2.594 34 A HA 0.864 5.184 4.320 0.000 0.000 0.291 34 A C -1.379 176.428 177.584 0.373 0.000 1.105 34 A CA -0.718 51.379 52.037 0.101 0.000 0.694 34 A CB 2.080 20.854 19.000 -0.377 0.000 1.291 34 A HN 0.385 nan 8.150 nan 0.000 0.410 35 S N -1.035 114.786 115.700 0.202 0.000 2.549 35 S HA 0.572 5.043 4.470 0.000 0.000 0.280 35 S C -0.537 174.163 174.600 0.167 0.000 1.109 35 S CA -0.300 58.088 58.200 0.313 0.000 0.905 35 S CB 0.901 64.183 63.200 0.137 0.000 1.081 35 S HN 1.363 nan 8.310 nan 0.000 0.477 36 Y N 2.209 122.635 120.300 0.209 0.000 2.532 36 Y HA 0.643 5.194 4.550 0.000 0.000 0.283 36 Y C 1.191 177.097 175.900 0.010 0.000 1.181 36 Y CA 0.162 58.316 58.100 0.091 0.000 1.256 36 Y CB -0.169 38.302 38.460 0.018 0.000 1.112 36 Y HN 0.829 nan 8.280 nan 0.000 0.521 37 G N -0.536 108.151 108.800 -0.190 0.000 4.083 37 G HA2 -0.100 3.860 3.960 0.000 0.000 0.179 37 G HA3 -0.100 3.860 3.960 0.000 0.000 0.179 37 G C -2.228 172.566 174.900 -0.177 0.000 2.061 37 G CA -0.452 44.552 45.100 -0.159 0.000 1.122 37 G HN 0.256 nan 8.290 nan 0.000 0.350 38 P HA 0.270 nan 4.420 nan 0.000 0.270 38 P C 0.790 178.049 177.300 -0.068 0.000 1.221 38 P CA 0.877 63.910 63.100 -0.111 0.000 0.788 38 P CB 0.558 32.250 31.700 -0.013 0.000 0.904 39 T N -1.014 113.503 114.554 -0.063 0.000 2.951 39 T HA -0.112 4.239 4.350 0.000 0.000 0.268 39 T C 0.848 175.445 174.700 -0.172 0.000 1.073 39 T CA 0.844 62.888 62.100 -0.094 0.000 1.134 39 T CB -0.357 68.463 68.868 -0.079 0.000 0.884 39 T HN 0.386 nan 8.240 nan 0.000 0.479 40 Q N 0.799 120.445 119.800 -0.256 0.000 2.492 40 Q HA 0.202 4.542 4.340 0.000 0.000 0.238 40 Q C -0.613 174.941 176.000 -0.743 0.000 1.045 40 Q CA 0.184 55.643 55.803 -0.574 0.000 0.934 40 Q CB 0.498 28.775 28.738 -0.769 0.000 1.276 40 Q HN 0.270 nan 8.270 nan 0.000 0.521 41 K N 1.281 121.223 120.400 -0.764 0.000 2.328 41 K HA 0.478 4.798 4.320 0.000 0.000 0.246 41 K C -1.209 175.176 176.600 -0.358 0.000 0.955 41 K CA -0.729 55.354 56.287 -0.340 0.000 0.817 41 K CB 1.616 34.112 32.500 -0.006 0.000 1.208 41 K HN 0.543 nan 8.250 nan 0.000 0.432 42 W N 0.037 121.617 121.300 0.466 0.000 2.950 42 W HA 0.362 5.022 4.660 0.001 0.000 0.340 42 W C 0.166 176.941 176.519 0.428 0.000 1.139 42 W CA -0.995 56.620 57.345 0.449 0.000 1.188 42 W CB 1.860 31.522 29.460 0.336 0.000 1.426 42 W HN 0.765 nan 8.180 nan 0.000 0.531 43 G N 1.157 110.169 108.800 0.352 0.000 2.535 43 G HA2 0.293 4.253 3.960 0.000 0.000 0.282 43 G HA3 0.293 4.253 3.960 0.000 0.000 0.282 43 G C -1.852 173.044 174.900 -0.007 0.000 1.350 43 G CA -0.841 44.253 45.100 -0.011 0.000 1.039 43 G HN 0.090 nan 8.290 nan 0.000 0.509 44 P HA -0.076 nan 4.420 nan 0.000 0.223 44 P C 1.386 178.493 177.300 -0.322 0.000 1.144 44 P CA 1.087 63.621 63.100 -0.943 0.000 0.783 44 P CB 0.164 31.322 31.700 -0.903 0.000 0.771 45 Q N -1.176 118.554 119.800 -0.117 0.000 2.432 45 Q HA 0.204 4.544 4.340 0.000 0.000 0.205 45 Q C 1.154 177.238 176.000 0.140 0.000 0.945 45 Q CA 0.445 56.260 55.803 0.020 0.000 0.924 45 Q CB -0.176 28.610 28.738 0.080 0.000 1.016 45 Q HN 0.201 nan 8.270 nan 0.000 0.503 46 G N 1.759 110.642 108.800 0.139 0.000 2.681 46 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 46 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 46 G C -1.094 173.777 174.900 -0.048 0.000 1.353 46 G CA -0.312 44.834 45.100 0.077 0.000 0.872 46 G HN 0.276 nan 8.290 nan 0.000 0.557 47 D N 0.776 120.905 120.400 -0.452 0.000 2.428 47 D HA 0.319 4.959 4.640 0.000 0.000 0.221 47 D C 1.922 177.822 176.300 -0.666 0.000 1.123 47 D CA -0.305 53.266 54.000 -0.715 0.000 0.869 47 D CB 0.400 40.525 40.800 -1.125 0.000 1.032 47 D HN 0.641 nan 8.370 nan 0.000 0.506 48 R N 2.575 122.578 120.500 -0.828 0.000 2.328 48 R HA -0.012 4.329 4.340 0.000 0.000 0.207 48 R C 0.411 176.258 176.300 -0.754 0.000 1.056 48 R CA 0.903 56.052 56.100 -1.585 0.000 1.016 48 R CB 0.032 29.754 30.300 -0.964 0.000 0.872 48 R HN 0.359 nan 8.270 nan 0.000 0.471 49 E N -0.098 119.888 120.200 -0.356 0.000 2.460 49 E HA -0.000 4.350 4.350 0.000 0.000 0.200 49 E C -0.472 176.094 176.600 -0.058 0.000 1.011 49 E CA -0.082 56.239 56.400 -0.132 0.000 0.912 49 E CB 0.240 29.938 29.700 -0.004 0.000 0.953 49 E HN 0.337 nan 8.360 nan 0.000 0.494 50 H N 2.254 121.191 119.070 -0.222 0.000 2.527 50 H HA 0.153 4.709 4.556 0.000 0.000 0.321 50 H C -2.143 173.111 175.328 -0.124 0.000 1.087 50 H CA -2.024 53.921 56.048 -0.172 0.000 1.337 50 H CB 0.793 30.367 29.762 -0.314 0.000 1.440 50 H HN -0.088 nan 8.280 nan 0.000 0.490 51 P HA 0.086 nan 4.420 nan 0.000 0.277 51 P C -0.629 176.590 177.300 -0.135 0.000 1.240 51 P CA -0.530 62.472 63.100 -0.164 0.000 0.798 51 P CB 1.027 32.618 31.700 -0.180 0.000 0.979 52 D N 1.222 121.601 120.400 -0.036 0.000 2.336 52 D HA 0.043 4.683 4.640 0.000 0.000 0.249 52 D C 0.005 176.304 176.300 -0.002 0.000 1.213 52 D CA 0.185 54.191 54.000 0.010 0.000 0.870 52 D CB 0.392 41.234 40.800 0.071 0.000 1.076 52 D HN 0.208 nan 8.370 nan 0.000 0.483 53 Q N 2.424 122.224 119.800 -0.000 0.000 2.206 53 Q HA 0.371 4.711 4.340 0.000 0.000 0.265 53 Q C 0.404 176.430 176.000 0.043 0.000 0.866 53 Q CA -0.402 55.402 55.803 0.003 0.000 1.073 53 Q CB 0.948 29.680 28.738 -0.011 0.000 1.165 53 Q HN 0.703 nan 8.270 nan 0.000 0.465 54 G N 1.244 110.102 108.800 0.097 0.000 2.427 54 G HA2 -0.186 3.775 3.960 0.000 0.000 0.193 54 G HA3 -0.186 3.775 3.960 0.000 0.000 0.193 54 G C -0.299 174.664 174.900 0.105 0.000 1.086 54 G CA -0.590 44.603 45.100 0.156 0.000 0.818 54 G HN 0.270 nan 8.290 nan 0.000 0.490 55 L N 0.643 121.900 121.223 0.056 0.000 2.439 55 L HA 0.334 4.675 4.340 0.000 0.000 0.269 55 L C 2.523 179.249 176.870 -0.240 0.000 1.179 55 L CA -0.211 54.569 54.840 -0.101 0.000 0.828 55 L CB 0.629 42.610 42.059 -0.130 0.000 1.106 55 L HN 0.455 nan 8.230 nan 0.000 0.467 56 I N -0.369 120.126 120.570 -0.125 0.000 2.502 56 I HA -0.163 4.007 4.170 0.000 0.000 0.258 56 I C 0.784 176.753 176.117 -0.247 0.000 1.172 56 I CA 0.994 62.220 61.300 -0.124 0.000 1.430 56 I CB -0.134 37.871 38.000 0.009 0.000 1.086 56 I HN 0.484 nan 8.210 nan 0.000 0.440 57 C N 1.898 121.017 119.300 -0.302 0.000 2.381 57 C HA 0.459 4.919 4.460 0.000 0.000 0.328 57 C C 1.184 175.971 174.990 -0.337 0.000 1.190 57 C CA -0.635 58.197 59.018 -0.310 0.000 1.369 57 C CB 0.752 28.383 27.740 -0.181 0.000 2.029 57 C HN 0.392 nan 8.230 nan 0.000 0.448 58 H N 1.808 120.838 119.070 -0.066 0.000 2.548 58 H HA 0.094 4.650 4.556 0.000 0.000 0.265 58 H C 0.470 175.735 175.328 -0.105 0.000 0.969 58 H CA 0.736 56.740 56.048 -0.072 0.000 1.155 58 H CB 0.305 30.037 29.762 -0.051 0.000 1.394 58 H HN 0.707 nan 8.280 nan 0.000 0.570 59 D N 0.090 120.455 120.400 -0.058 0.000 2.398 59 D HA 0.305 4.945 4.640 0.000 0.000 0.210 59 D C 0.590 176.759 176.300 -0.219 0.000 1.094 59 D CA 0.099 54.032 54.000 -0.112 0.000 0.839 59 D CB 0.868 41.622 40.800 -0.076 0.000 0.963 59 D HN 0.217 nan 8.370 nan 0.000 0.506 60 A N -0.005 122.670 122.820 -0.243 0.000 2.454 60 A HA 0.586 4.907 4.320 0.000 0.000 0.302 60 A C -0.756 176.648 177.584 -0.301 0.000 1.079 60 A CA -0.655 51.185 52.037 -0.328 0.000 0.731 60 A CB 1.194 20.061 19.000 -0.223 0.000 1.299 60 A HN -0.133 nan 8.150 nan 0.000 0.413 61 F N 0.128 119.997 119.950 -0.135 0.000 2.485 61 F HA 0.315 4.842 4.527 0.000 0.000 0.327 61 F C 1.443 177.083 175.800 -0.266 0.000 1.203 61 F CA -0.558 57.337 58.000 -0.174 0.000 1.295 61 F CB 0.336 39.238 39.000 -0.164 0.000 1.191 61 F HN 0.611 nan 8.300 nan 0.000 0.588 62 C N 2.288 121.522 119.300 -0.109 0.000 2.634 62 C HA 0.403 4.863 4.460 0.000 0.000 0.418 62 C C 1.341 176.015 174.990 -0.527 0.000 1.373 62 C CA 0.824 59.585 59.018 -0.427 0.000 1.756 62 C CB -1.191 26.159 27.740 -0.650 0.000 2.589 62 C HN 1.170 nan 8.230 nan 0.000 0.602 63 G N 3.961 112.393 108.800 -0.614 0.000 2.176 63 G HA2 0.003 3.963 3.960 0.000 0.000 0.253 63 G HA3 0.003 3.963 3.960 0.000 0.000 0.253 63 G C 0.237 174.938 174.900 -0.331 0.000 0.979 63 G CA 0.269 45.026 45.100 -0.571 0.000 0.641 63 G HN 1.745 nan 8.290 nan 0.000 0.530 64 A N -0.146 122.509 122.820 -0.275 0.000 2.351 64 A HA 0.730 5.050 4.320 0.000 0.000 0.257 64 A C 0.354 177.876 177.584 -0.104 0.000 1.087 64 A CA -0.050 51.910 52.037 -0.129 0.000 0.798 64 A CB 0.808 19.738 19.000 -0.117 0.000 1.033 64 A HN 1.404 nan 8.150 nan 0.000 0.488 65 L N 3.120 124.310 121.223 -0.055 0.000 2.360 65 L HA 0.495 4.835 4.340 0.000 0.000 0.276 65 L C 0.158 176.989 176.870 -0.065 0.000 1.121 65 L CA 0.445 55.293 54.840 0.014 0.000 0.845 65 L CB 0.741 42.759 42.059 -0.068 0.000 1.143 65 L HN 0.758 nan 8.230 nan 0.000 0.452 66 V N 3.552 123.447 119.914 -0.032 0.000 3.155 66 V HA 0.794 4.914 4.120 0.000 0.000 0.313 66 V C -0.438 175.618 176.094 -0.063 0.000 1.162 66 V CA -0.861 61.394 62.300 -0.076 0.000 1.048 66 V CB 1.971 33.746 31.823 -0.079 0.000 1.092 66 V HN 0.981 nan 8.190 nan 0.000 0.447 67 M N 0.332 119.874 119.600 -0.097 0.000 2.618 67 M HA 0.739 5.219 4.480 0.000 0.000 0.281 67 M C -1.448 174.802 176.300 -0.082 0.000 1.267 67 M CA -0.819 54.424 55.300 -0.095 0.000 0.845 67 M CB 2.624 35.141 32.600 -0.139 0.000 1.732 67 M HN 0.588 nan 8.290 nan 0.000 0.461 68 K N 1.621 121.979 120.400 -0.070 0.000 2.270 68 K HA 0.714 5.034 4.320 0.000 0.000 0.255 68 K C -1.492 175.078 176.600 -0.050 0.000 0.936 68 K CA -0.515 55.741 56.287 -0.053 0.000 0.809 68 K CB 2.624 35.099 32.500 -0.042 0.000 1.131 68 K HN 0.654 nan 8.250 nan 0.000 0.427 69 I N 3.038 123.590 120.570 -0.030 0.000 2.359 69 I HA 0.198 4.368 4.170 0.000 0.000 0.284 69 I C 0.991 177.113 176.117 0.009 0.000 1.018 69 I CA -0.060 61.237 61.300 -0.005 0.000 1.173 69 I CB 1.012 39.009 38.000 -0.005 0.000 1.326 69 I HN 0.988 nan 8.210 nan 0.000 0.462 70 G N 6.302 115.108 108.800 0.010 0.000 2.634 70 G HA2 -0.423 3.537 3.960 0.000 0.000 0.318 70 G HA3 -0.423 3.537 3.960 0.000 0.000 0.318 70 G C 0.634 175.534 174.900 -0.000 0.000 1.207 70 G CA 0.912 46.018 45.100 0.010 0.000 0.987 70 G HN 0.868 nan 8.290 nan 0.000 0.547 71 N N 1.525 120.227 118.700 0.004 0.000 2.313 71 N HA 0.310 5.051 4.740 0.000 0.000 0.207 71 N C 0.825 176.334 175.510 -0.002 0.000 1.141 71 N CA 1.051 54.100 53.050 -0.000 0.000 0.830 71 N CB -0.068 38.420 38.487 0.002 0.000 1.008 71 N HN 1.112 nan 8.380 nan 0.000 0.481 72 S N -1.544 114.153 115.700 -0.004 0.000 2.632 72 S HA 0.673 5.143 4.470 0.000 0.000 0.267 72 S C 0.842 175.436 174.600 -0.010 0.000 1.276 72 S CA -0.433 57.764 58.200 -0.004 0.000 0.998 72 S CB 0.922 64.120 63.200 -0.004 0.000 0.953 72 S HN 0.294 nan 8.310 nan 0.000 0.547 73 G N 0.616 109.411 108.800 -0.008 0.000 2.653 73 G HA2 0.435 4.395 3.960 0.000 0.000 0.265 73 G HA3 0.435 4.395 3.960 0.000 0.000 0.265 73 G C 0.221 175.105 174.900 -0.027 0.000 1.237 73 G CA -0.228 44.863 45.100 -0.015 0.000 0.946 73 G HN 1.143 nan 8.290 nan 0.000 0.522 74 T N -1.824 112.705 114.554 -0.042 0.000 2.930 74 T HA 0.431 4.782 4.350 0.000 0.000 0.306 74 T C 0.052 174.718 174.700 -0.058 0.000 1.045 74 T CA -0.029 62.036 62.100 -0.058 0.000 1.134 74 T CB 0.663 69.483 68.868 -0.080 0.000 0.961 74 T HN 0.284 nan 8.240 nan 0.000 0.545 75 I N 3.778 124.304 120.570 -0.074 0.000 2.498 75 I HA 0.374 4.545 4.170 0.000 0.000 0.290 75 I C -2.449 173.589 176.117 -0.132 0.000 1.032 75 I CA -3.026 58.226 61.300 -0.080 0.000 1.073 75 I CB 2.456 40.414 38.000 -0.070 0.000 1.251 75 I HN 0.430 nan 8.210 nan 0.000 0.426 76 P HA 0.090 nan 4.420 nan 0.000 0.268 76 P C 0.228 177.401 177.300 -0.212 0.000 1.205 76 P CA -0.039 62.966 63.100 -0.159 0.000 0.771 76 P CB 1.161 32.772 31.700 -0.149 0.000 0.858 77 V N 1.133 120.925 119.914 -0.204 0.000 2.996 77 V HA 0.029 4.150 4.120 0.000 0.000 0.235 77 V C 1.000 176.978 176.094 -0.192 0.000 1.205 77 V CA 0.476 62.638 62.300 -0.231 0.000 1.225 77 V CB -0.853 30.848 31.823 -0.203 0.000 0.995 77 V HN 0.629 nan 8.190 nan 0.000 0.484 78 N N 0.686 119.278 118.700 -0.180 0.000 1.192 78 N HA -0.280 4.460 4.740 0.000 0.000 0.127 78 N C 1.456 176.838 175.510 -0.213 0.000 0.811 78 N CA 2.730 55.671 53.050 -0.181 0.000 0.897 78 N CB -1.381 37.025 38.487 -0.135 0.000 1.110 78 N HN 0.564 nan 8.380 nan 0.000 0.573 79 T N -1.573 112.878 114.554 -0.172 0.000 3.072 79 T HA 0.401 4.751 4.350 0.000 0.000 0.266 79 T C 1.046 175.673 174.700 -0.121 0.000 1.127 79 T CA 1.662 63.662 62.100 -0.165 0.000 1.107 79 T CB -0.252 68.545 68.868 -0.118 0.000 0.910 79 T HN 1.269 nan 8.240 nan 0.000 0.513 80 G N 0.151 108.882 108.800 -0.115 0.000 2.357 80 G HA2 0.361 4.322 3.960 0.000 0.000 0.289 80 G HA3 0.361 4.322 3.960 0.000 0.000 0.289 80 G C -2.205 172.639 174.900 -0.094 0.000 1.302 80 G CA -0.983 44.061 45.100 -0.093 0.000 0.936 80 G HN 0.420 nan 8.290 nan 0.000 0.513 81 L N -0.433 120.747 121.223 -0.072 0.000 2.408 81 L HA 0.681 5.021 4.340 0.000 0.000 0.268 81 L C -1.255 175.700 176.870 0.141 0.000 0.986 81 L CA -0.697 54.114 54.840 -0.049 0.000 0.820 81 L CB 2.460 44.321 42.059 -0.329 0.000 1.303 81 L HN 0.555 nan 8.230 nan 0.000 0.411 82 F N 3.677 123.670 119.950 0.072 0.000 2.375 82 F HA 0.462 4.990 4.527 0.000 0.000 0.361 82 F C 0.589 176.479 175.800 0.149 0.000 1.117 82 F CA -0.465 57.590 58.000 0.091 0.000 1.037 82 F CB 0.521 39.558 39.000 0.060 0.000 1.192 82 F HN 0.476 nan 8.300 nan 0.000 0.452 83 R N 3.416 123.769 120.500 -0.245 0.000 3.188 83 R HA -0.276 4.064 4.340 0.000 0.000 0.247 83 R C -1.318 175.047 176.300 0.109 0.000 0.918 83 R CA 0.672 56.684 56.100 -0.146 0.000 0.629 83 R CB -1.658 28.448 30.300 -0.324 0.000 1.087 83 R HN 0.690 nan 8.270 nan 0.000 0.462 84 W N 0.900 122.192 121.300 -0.014 0.000 2.438 84 W HA 0.486 5.146 4.660 0.000 0.000 0.324 84 W C -0.422 176.131 176.519 0.056 0.000 1.119 84 W CA -0.539 56.820 57.345 0.023 0.000 1.221 84 W CB 1.157 30.627 29.460 0.016 0.000 1.253 84 W HN -0.019 nan 8.180 nan 0.000 0.555 85 V N 6.142 125.714 119.914 -0.570 0.000 2.540 85 V HA 0.668 4.788 4.120 0.000 0.000 0.302 85 V C 0.404 175.746 176.094 -1.253 0.000 1.035 85 V CA -1.141 60.840 62.300 -0.532 0.000 0.873 85 V CB 0.813 32.485 31.823 -0.252 0.000 0.992 85 V HN 0.772 nan 8.190 nan 0.000 0.428 86 A N 6.347 128.516 122.820 -1.085 0.000 2.332 86 A HA 0.735 5.055 4.320 0.000 0.000 0.258 86 A C -2.207 175.063 177.584 -0.525 0.000 1.087 86 A CA -1.062 50.297 52.037 -1.131 0.000 0.802 86 A CB -0.345 18.111 19.000 -0.907 0.000 1.042 86 A HN 0.708 nan 8.150 nan 0.000 0.489 87 P HA -0.002 nan 4.420 nan 0.000 0.270 87 P C 0.006 177.241 177.300 -0.108 0.000 1.227 87 P CA -0.381 62.615 63.100 -0.174 0.000 0.788 87 P CB 0.271 31.913 31.700 -0.096 0.000 0.926 88 N N 1.772 120.429 118.700 -0.071 0.000 2.412 88 N HA -0.119 4.621 4.740 0.000 0.000 0.254 88 N C 0.114 175.612 175.510 -0.021 0.000 1.232 88 N CA 0.546 53.574 53.050 -0.037 0.000 0.880 88 N CB -0.290 38.179 38.487 -0.031 0.000 1.076 88 N HN 0.418 nan 8.380 nan 0.000 0.458 89 N N -0.180 118.520 118.700 0.001 0.000 2.936 89 N HA -0.184 4.556 4.740 0.000 0.000 0.236 89 N C -1.148 174.373 175.510 0.018 0.000 0.930 89 N CA 0.412 53.468 53.050 0.011 0.000 0.966 89 N CB -0.671 37.817 38.487 0.002 0.000 1.090 89 N HN 0.154 nan 8.380 nan 0.000 0.592 90 V N 1.742 121.663 119.914 0.013 0.000 2.385 90 V HA 0.379 4.499 4.120 0.000 0.000 0.269 90 V C 0.366 176.518 176.094 0.096 0.000 1.043 90 V CA 0.210 62.518 62.300 0.012 0.000 0.906 90 V CB 1.103 32.896 31.823 -0.050 0.000 0.995 90 V HN 0.225 nan 8.190 nan 0.000 0.467 91 Q N 4.112 123.984 119.800 0.120 0.000 2.522 91 Q HA 0.789 5.130 4.340 0.000 0.000 0.285 91 Q C -0.404 175.675 176.000 0.132 0.000 0.982 91 Q CA -0.420 55.509 55.803 0.209 0.000 0.805 91 Q CB 2.512 31.341 28.738 0.151 0.000 1.457 91 Q HN 1.100 nan 8.270 nan 0.000 0.394 92 G N 0.040 108.927 108.800 0.145 0.000 2.343 92 G HA2 0.399 4.360 3.960 0.000 0.000 0.465 92 G HA3 0.399 4.360 3.960 0.000 0.000 0.465 92 G C -1.024 173.921 174.900 0.075 0.000 1.282 92 G CA -0.422 44.725 45.100 0.080 0.000 0.996 92 G HN 1.228 nan 8.290 nan 0.000 0.521 93 A N -0.571 122.264 122.820 0.024 0.000 2.498 93 A HA 0.582 4.902 4.320 0.000 0.000 0.239 93 A C 0.582 178.149 177.584 -0.029 0.000 1.068 93 A CA 0.322 52.353 52.037 -0.011 0.000 0.766 93 A CB -0.060 18.918 19.000 -0.035 0.000 1.003 93 A HN 1.068 nan 8.150 nan 0.000 0.497 94 I N 1.950 122.477 120.570 -0.072 0.000 2.336 94 I HA 0.261 4.431 4.170 0.000 0.000 0.292 94 I C -0.054 175.953 176.117 -0.183 0.000 0.991 94 I CA 0.018 61.255 61.300 -0.105 0.000 1.227 94 I CB 1.651 39.588 38.000 -0.104 0.000 1.366 94 I HN 0.558 nan 8.210 nan 0.000 0.466 95 T N 7.323 121.792 114.554 -0.142 0.000 2.792 95 T HA 0.541 4.891 4.350 0.000 0.000 0.280 95 T C -0.190 174.439 174.700 -0.118 0.000 0.990 95 T CA -0.510 61.504 62.100 -0.144 0.000 0.960 95 T CB 1.194 70.007 68.868 -0.091 0.000 0.939 95 T HN 0.271 nan 8.240 nan 0.000 0.439 96 L N 4.391 125.544 121.223 -0.116 0.000 2.307 96 L HA 0.662 5.003 4.340 0.000 0.000 0.282 96 L C -0.421 176.470 176.870 0.035 0.000 1.051 96 L CA -0.771 54.048 54.840 -0.036 0.000 0.804 96 L CB 0.932 42.985 42.059 -0.009 0.000 1.197 96 L HN 0.505 nan 8.230 nan 0.000 0.431 97 I N 1.969 122.585 120.570 0.077 0.000 2.569 97 I HA 0.228 4.398 4.170 0.000 0.000 0.290 97 I C -0.925 175.335 176.117 0.238 0.000 1.088 97 I CA -0.819 60.562 61.300 0.136 0.000 1.047 97 I CB 2.112 40.159 38.000 0.078 0.000 1.237 97 I HN 0.373 nan 8.210 nan 0.000 0.421 98 Y N 4.874 125.296 120.300 0.202 0.000 2.511 98 Y HA 0.093 4.643 4.550 0.000 0.000 0.332 98 Y C 0.492 176.518 175.900 0.210 0.000 1.177 98 Y CA 0.307 58.545 58.100 0.230 0.000 1.422 98 Y CB 0.504 39.093 38.460 0.215 0.000 1.271 98 Y HN 0.537 nan 8.280 nan 0.000 0.550 99 N N 4.814 123.347 118.700 -0.278 0.000 2.406 99 N HA 0.171 4.911 4.740 0.000 0.000 0.251 99 N C -1.486 173.813 175.510 -0.352 0.000 1.069 99 N CA 0.070 52.980 53.050 -0.233 0.000 0.947 99 N CB 0.217 38.551 38.487 -0.254 0.000 1.111 99 N HN 0.738 nan 8.380 nan 0.000 0.497 100 D N 1.159 121.423 120.400 -0.227 0.000 2.677 100 D HA 0.346 4.986 4.640 0.000 0.000 0.298 100 D C -1.156 175.043 176.300 -0.169 0.000 1.250 100 D CA -0.452 53.327 54.000 -0.368 0.000 0.888 100 D CB 1.580 41.910 40.800 -0.784 0.000 1.397 100 D HN 0.074 nan 8.370 nan 0.000 0.461 101 V N 2.325 122.162 119.914 -0.128 0.000 2.530 101 V HA 0.332 4.452 4.120 0.000 0.000 0.282 101 V C -1.943 174.244 176.094 0.155 0.000 1.048 101 V CA -1.231 61.083 62.300 0.024 0.000 0.997 101 V CB 0.980 32.819 31.823 0.027 0.000 0.987 101 V HN 0.449 nan 8.190 nan 0.000 0.477 102 P HA 0.139 nan 4.420 nan 0.000 0.263 102 P C 1.031 178.445 177.300 0.191 0.000 1.175 102 P CA 1.559 64.802 63.100 0.237 0.000 0.761 102 P CB 0.466 32.241 31.700 0.125 0.000 0.794 103 G N 2.211 111.139 108.800 0.214 0.000 2.241 103 G HA2 -0.266 3.695 3.960 0.000 0.000 0.244 103 G HA3 -0.266 3.695 3.960 0.000 0.000 0.244 103 G C 0.656 175.656 174.900 0.167 0.000 0.998 103 G CA 0.502 45.694 45.100 0.152 0.000 0.621 103 G HN 0.736 nan 8.290 nan 0.000 0.519 104 T N -2.829 111.843 114.554 0.198 0.000 3.215 104 T HA 0.501 4.852 4.350 0.000 0.000 0.271 104 T C 1.289 176.048 174.700 0.098 0.000 1.012 104 T CA 0.389 62.559 62.100 0.117 0.000 0.899 104 T CB -0.078 68.828 68.868 0.063 0.000 1.089 104 T HN 0.276 nan 8.240 nan 0.000 0.552 105 Y N 1.322 121.666 120.300 0.073 0.000 2.517 105 Y HA 0.337 4.887 4.550 0.000 0.000 0.281 105 Y C 2.548 178.472 175.900 0.040 0.000 1.125 105 Y CA 0.401 58.544 58.100 0.073 0.000 1.283 105 Y CB -0.300 38.198 38.460 0.063 0.000 1.042 105 Y HN 0.448 nan 8.280 nan 0.000 0.547 106 G N 0.815 109.720 108.800 0.174 0.000 2.432 106 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 106 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 106 G C 1.367 176.302 174.900 0.059 0.000 1.135 106 G CA 1.135 46.294 45.100 0.099 0.000 0.767 106 G HN 0.476 nan 8.290 nan 0.000 0.550 107 N N 0.751 119.483 118.700 0.053 0.000 2.449 107 N HA 0.021 4.762 4.740 0.000 0.000 0.191 107 N C -0.135 175.375 175.510 0.001 0.000 1.161 107 N CA -0.237 52.827 53.050 0.024 0.000 0.863 107 N CB -0.356 38.146 38.487 0.025 0.000 0.980 107 N HN 0.083 nan 8.380 nan 0.000 0.458 108 N N 0.286 118.986 118.700 -0.000 0.000 2.515 108 N HA 0.372 5.112 4.740 0.000 0.000 0.279 108 N C -0.303 175.150 175.510 -0.095 0.000 1.164 108 N CA -0.323 52.692 53.050 -0.059 0.000 0.982 108 N CB 1.461 39.886 38.487 -0.102 0.000 1.170 108 N HN 0.382 nan 8.380 nan 0.000 0.474 109 S N -1.601 114.012 115.700 -0.145 0.000 2.625 109 S HA 0.869 5.340 4.470 0.000 0.000 0.271 109 S C 0.058 174.555 174.600 -0.171 0.000 1.161 109 S CA -0.319 57.806 58.200 -0.125 0.000 0.820 109 S CB 1.326 64.483 63.200 -0.071 0.000 1.137 109 S HN 0.965 nan 8.310 nan 0.000 0.470 110 G N 0.492 109.216 108.800 -0.127 0.000 2.796 110 G HA2 0.335 4.295 3.960 0.000 0.000 0.226 110 G HA3 0.335 4.295 3.960 0.000 0.000 0.226 110 G C -0.204 174.550 174.900 -0.243 0.000 1.381 110 G CA 0.150 45.174 45.100 -0.128 0.000 0.867 110 G HN 2.416 nan 8.290 nan 0.000 0.552 111 S N -1.605 113.942 115.700 -0.255 0.000 2.643 111 S HA 0.820 5.290 4.470 0.000 0.000 0.270 111 S C -1.277 173.128 174.600 -0.324 0.000 1.166 111 S CA -0.887 57.129 58.200 -0.307 0.000 0.815 111 S CB 1.898 65.040 63.200 -0.097 0.000 1.139 111 S HN 1.433 nan 8.310 nan 0.000 0.472 112 F N 1.165 121.176 119.950 0.100 0.000 2.508 112 F HA 0.737 5.264 4.527 0.000 0.000 0.325 112 F C 0.718 176.563 175.800 0.074 0.000 1.090 112 F CA -0.960 57.089 58.000 0.082 0.000 0.945 112 F CB 2.104 41.165 39.000 0.102 0.000 1.156 112 F HN 0.671 nan 8.300 nan 0.000 0.463 113 S N 2.162 118.009 115.700 0.245 0.000 2.475 113 S HA 0.747 5.218 4.470 0.000 0.000 0.281 113 S C -0.921 173.754 174.600 0.125 0.000 1.198 113 S CA -0.364 57.915 58.200 0.131 0.000 1.063 113 S CB 0.287 63.530 63.200 0.072 0.000 0.972 113 S HN 0.396 nan 8.310 nan 0.000 0.486 114 V N 6.020 126.008 119.914 0.124 0.000 2.789 114 V HA 0.564 4.684 4.120 0.000 0.000 0.311 114 V C -0.437 175.728 176.094 0.117 0.000 1.073 114 V CA -1.069 61.336 62.300 0.175 0.000 0.921 114 V CB 2.224 34.248 31.823 0.335 0.000 1.009 114 V HN 0.835 nan 8.190 nan 0.000 0.426 115 N N 3.369 122.140 118.700 0.118 0.000 2.284 115 N HA 0.692 5.433 4.740 0.000 0.000 0.300 115 N C -1.390 174.225 175.510 0.174 0.000 1.047 115 N CA -0.376 52.735 53.050 0.102 0.000 0.821 115 N CB 2.781 41.293 38.487 0.041 0.000 1.337 115 N HN 0.546 nan 8.380 nan 0.000 0.482 116 I N 0.730 121.442 120.570 0.236 0.000 2.499 116 I HA 0.435 4.605 4.170 0.000 0.000 0.288 116 I C 0.434 176.643 176.117 0.152 0.000 1.048 116 I CA -0.830 60.587 61.300 0.195 0.000 1.062 116 I CB 2.185 40.321 38.000 0.226 0.000 1.238 116 I HN 0.378 nan 8.210 nan 0.000 0.426 117 G N 4.743 113.602 108.800 0.099 0.000 2.473 117 G HA2 0.577 4.537 3.960 0.000 0.000 0.321 117 G HA3 0.577 4.537 3.960 0.000 0.000 0.321 117 G C -1.019 173.920 174.900 0.065 0.000 1.200 117 G CA -0.704 44.440 45.100 0.073 0.000 0.963 117 G HN 0.465 nan 8.290 nan 0.000 0.483 118 K N 1.154 121.582 120.400 0.048 0.000 2.172 118 K HA 0.308 4.628 4.320 0.000 0.000 0.276 118 K C -0.849 175.752 176.600 0.002 0.000 1.013 118 K CA -0.598 55.705 56.287 0.027 0.000 0.913 118 K CB 1.403 33.907 32.500 0.007 0.000 1.055 118 K HN 0.413 nan 8.250 nan 0.000 0.461 119 D N 1.831 122.224 120.400 -0.012 0.000 2.387 119 D HA 0.096 4.736 4.640 0.000 0.000 0.255 119 D C 0.028 176.308 176.300 -0.032 0.000 1.081 119 D CA -0.471 53.507 54.000 -0.037 0.000 0.994 119 D CB 0.969 41.726 40.800 -0.071 0.000 1.127 119 D HN 0.317 nan 8.370 nan 0.000 0.513 120 Q N 0.104 119.884 119.800 -0.033 0.000 2.333 120 Q HA 0.238 4.579 4.340 0.000 0.000 0.299 120 Q C 0.007 175.989 176.000 -0.029 0.000 1.067 120 Q CA 0.572 56.359 55.803 -0.027 0.000 0.943 120 Q CB 0.570 29.295 28.738 -0.022 0.000 1.233 120 Q HN 0.489 nan 8.270 nan 0.000 0.401 121 S N 0.000 115.683 115.700 -0.028 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 63.177 63.200 -0.038 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517