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_A 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 0.000 177.700 177.584 0.193 0.000 1.274 1 A CA 0.000 52.114 52.037 0.128 0.000 0.836 1 A CB 0.000 19.048 19.000 0.080 0.000 0.831 2 W N 2.725 124.036 121.300 0.019 0.000 2.736 2 W HA 0.746 5.406 4.660 0.000 0.000 0.335 2 W C -0.537 175.994 176.519 0.020 0.000 1.059 2 W CA -0.406 56.950 57.345 0.019 0.000 1.226 2 W CB 1.524 30.997 29.460 0.022 0.000 1.416 2 W HN 0.798 nan 8.180 nan 0.000 0.505 3 K N 4.365 124.320 120.400 -0.742 0.000 2.427 3 K HA 0.774 5.094 4.320 0.000 0.000 0.252 3 K C -0.594 175.132 176.600 -1.456 0.000 0.931 3 K CA -0.608 55.187 56.287 -0.821 0.000 0.793 3 K CB 1.642 33.917 32.500 -0.376 0.000 1.211 3 K HN 0.788 nan 8.250 nan 0.000 0.426 4 G N 1.904 109.900 108.800 -1.340 0.000 2.488 4 G HA2 0.240 4.200 3.960 0.000 0.000 0.301 4 G HA3 0.240 4.200 3.960 0.000 0.000 0.301 4 G C -1.888 172.883 174.900 -0.215 0.000 1.339 4 G CA -0.583 44.007 45.100 -0.850 0.000 0.803 4 G HN 0.482 nan 8.290 nan 0.000 0.482 5 E N -1.000 119.207 120.200 0.012 0.000 2.191 5 E HA 0.640 4.990 4.350 0.000 0.000 0.274 5 E C -0.804 175.914 176.600 0.198 0.000 0.948 5 E CA -0.434 56.026 56.400 0.100 0.000 0.802 5 E CB 1.991 31.718 29.700 0.044 0.000 1.137 5 E HN 0.342 nan 8.360 nan 0.000 0.397 6 V N 5.076 125.102 119.914 0.186 0.000 2.349 6 V HA 0.279 4.399 4.120 0.000 0.000 0.284 6 V C -0.726 175.398 176.094 0.051 0.000 1.014 6 V CA -0.861 61.545 62.300 0.176 0.000 0.826 6 V CB 0.932 32.914 31.823 0.265 0.000 1.009 6 V HN 0.589 nan 8.190 nan 0.000 0.431 7 L N 3.665 124.898 121.223 0.017 0.000 2.380 7 L HA 0.410 4.750 4.340 0.000 0.000 0.273 7 L C 1.578 178.366 176.870 -0.138 0.000 1.138 7 L CA 0.794 55.591 54.840 -0.072 0.000 0.832 7 L CB 1.160 43.200 42.059 -0.030 0.000 1.124 7 L HN 0.709 nan 8.230 nan 0.000 0.454 8 A N 3.383 125.975 122.820 -0.381 0.000 1.972 8 A HA -0.167 4.153 4.320 0.000 0.000 0.219 8 A C 1.558 179.016 177.584 -0.211 0.000 1.169 8 A CA 1.631 53.193 52.037 -0.791 0.000 0.635 8 A CB -0.652 17.619 19.000 -1.215 0.000 0.810 8 A HN 0.896 nan 8.150 nan 0.000 0.446 9 N N -0.320 118.348 118.700 -0.053 0.000 2.322 9 N HA -0.029 4.711 4.740 0.000 0.000 0.194 9 N C -0.150 175.448 175.510 0.147 0.000 1.126 9 N CA 0.066 53.193 53.050 0.127 0.000 0.845 9 N CB -0.629 37.885 38.487 0.044 0.000 0.976 9 N HN 0.240 nan 8.380 nan 0.000 0.475 10 N N 1.705 120.463 118.700 0.096 0.000 2.555 10 N HA 0.003 4.743 4.740 0.000 0.000 0.244 10 N C 0.686 176.104 175.510 -0.155 0.000 1.114 10 N CA -0.059 52.991 53.050 -0.001 0.000 0.963 10 N CB 0.624 39.119 38.487 0.014 0.000 1.276 10 N HN 0.336 nan 8.380 nan 0.000 0.510 11 E N 2.924 122.890 120.200 -0.389 0.000 2.106 11 E HA -0.116 4.234 4.350 0.000 0.000 0.192 11 E C 1.261 177.588 176.600 -0.456 0.000 0.984 11 E CA 0.998 56.857 56.400 -0.902 0.000 0.806 11 E CB 0.088 29.331 29.700 -0.761 0.000 0.750 11 E HN 0.649 nan 8.360 nan 0.000 0.458 12 A N 0.643 123.323 122.820 -0.233 0.000 2.119 12 A HA 0.221 4.541 4.320 0.000 0.000 0.217 12 A C 1.191 178.716 177.584 -0.098 0.000 1.153 12 A CA 1.091 53.045 52.037 -0.138 0.000 0.692 12 A CB -0.786 18.162 19.000 -0.087 0.000 0.799 12 A HN 0.483 nan 8.150 nan 0.000 0.458 13 G N -1.451 107.299 108.800 -0.084 0.000 2.795 13 G HA2 0.002 3.962 3.960 0.000 0.000 0.664 13 G HA3 0.002 3.962 3.960 0.000 0.000 0.664 13 G C -0.503 174.390 174.900 -0.013 0.000 1.381 13 G CA -0.022 45.064 45.100 -0.022 0.000 0.853 13 G HN 0.897 nan 8.290 nan 0.000 0.545 14 Q N -0.489 119.315 119.800 0.007 0.000 2.398 14 Q HA 0.588 4.928 4.340 0.000 0.000 0.251 14 Q C 0.212 176.155 176.000 -0.095 0.000 0.999 14 Q CA -0.463 55.345 55.803 0.008 0.000 0.874 14 Q CB 1.444 30.244 28.738 0.103 0.000 1.215 14 Q HN 1.539 nan 8.270 nan 0.000 0.470 15 V N 4.878 124.733 119.914 -0.098 0.000 2.655 15 V HA 0.419 4.539 4.120 0.000 0.000 0.300 15 V C -0.011 175.876 176.094 -0.345 0.000 1.044 15 V CA 0.736 62.930 62.300 -0.178 0.000 1.095 15 V CB 0.879 32.639 31.823 -0.105 0.000 0.952 15 V HN 1.045 nan 8.190 nan 0.000 0.485 16 T N 2.314 116.528 114.554 -0.567 0.000 2.937 16 T HA 0.400 4.750 4.350 0.000 0.000 0.283 16 T C 0.920 175.308 174.700 -0.520 0.000 1.012 16 T CA 0.011 61.461 62.100 -1.082 0.000 0.997 16 T CB 1.492 69.524 68.868 -1.394 0.000 1.136 16 T HN 0.930 nan 8.240 nan 0.000 0.551 17 S N -0.248 115.194 115.700 -0.430 0.000 2.593 17 S HA 0.202 4.672 4.470 0.000 0.000 0.217 17 S C 0.667 175.237 174.600 -0.051 0.000 0.966 17 S CA -0.557 57.596 58.200 -0.078 0.000 0.914 17 S CB -0.481 62.801 63.200 0.136 0.000 0.776 17 S HN 0.626 nan 8.310 nan 0.000 0.523 18 I N 3.292 123.793 120.570 -0.114 0.000 2.379 18 I HA 0.322 4.492 4.170 0.000 0.000 0.290 18 I C 0.021 176.126 176.117 -0.022 0.000 1.063 18 I CA -0.799 60.483 61.300 -0.030 0.000 1.351 18 I CB 0.217 38.212 38.000 -0.008 0.000 1.410 18 I HN 0.263 nan 8.210 nan 0.000 0.505 19 I N 7.238 127.811 120.570 0.006 0.000 2.307 19 I HA 0.135 4.305 4.170 0.000 0.000 0.289 19 I C -0.298 175.846 176.117 0.045 0.000 1.021 19 I CA -0.874 60.441 61.300 0.025 0.000 1.224 19 I CB 0.673 38.677 38.000 0.006 0.000 1.376 19 I HN 0.420 nan 8.210 nan 0.000 0.470 20 Y N 7.990 128.295 120.300 0.009 0.000 2.480 20 Y HA 0.186 4.736 4.550 0.000 0.000 0.341 20 Y C 0.035 175.950 175.900 0.025 0.000 1.031 20 Y CA 0.103 58.225 58.100 0.036 0.000 1.295 20 Y CB 0.243 38.748 38.460 0.075 0.000 1.162 20 Y HN 0.523 nan 8.280 nan 0.000 0.523 21 N N 7.650 126.073 118.700 -0.463 0.000 2.384 21 N HA 0.337 5.077 4.740 0.000 0.000 0.301 21 N C -2.897 172.403 175.510 -0.351 0.000 1.133 21 N CA -1.922 50.974 53.050 -0.256 0.000 0.853 21 N CB 1.489 39.868 38.487 -0.180 0.000 1.241 21 N HN 0.377 nan 8.380 nan 0.000 0.502 22 P HA 0.001 nan 4.420 nan 0.000 0.261 22 P C 0.888 178.124 177.300 -0.107 0.000 1.173 22 P CA 1.037 64.115 63.100 -0.038 0.000 0.760 22 P CB 0.209 31.905 31.700 -0.007 0.000 0.783 23 G N 2.127 110.886 108.800 -0.068 0.000 2.225 23 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 23 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 23 G C 0.088 174.913 174.900 -0.126 0.000 0.988 23 G CA -0.174 44.880 45.100 -0.077 0.000 0.625 23 G HN 0.503 nan 8.290 nan 0.000 0.527 24 D N 0.378 120.591 120.400 -0.312 0.000 2.449 24 D HA 0.406 5.046 4.640 0.000 0.000 0.236 24 D C 0.587 176.862 176.300 -0.042 0.000 1.149 24 D CA 0.433 54.241 54.000 -0.320 0.000 0.878 24 D CB 1.543 41.925 40.800 -0.696 0.000 1.198 24 D HN 0.262 nan 8.370 nan 0.000 0.446 25 V N 3.415 123.336 119.914 0.012 0.000 2.459 25 V HA 0.499 4.619 4.120 0.000 0.000 0.295 25 V C 0.375 176.542 176.094 0.123 0.000 1.029 25 V CA -0.768 61.582 62.300 0.084 0.000 0.874 25 V CB 1.303 33.128 31.823 0.004 0.000 0.985 25 V HN 0.394 nan 8.190 nan 0.000 0.438 26 I N 1.171 121.877 120.570 0.228 0.000 2.828 26 I HA 0.869 5.039 4.170 0.000 0.000 0.302 26 I C -0.616 175.584 176.117 0.139 0.000 1.101 26 I CA -0.372 61.046 61.300 0.196 0.000 1.031 26 I CB 2.868 41.046 38.000 0.296 0.000 1.231 26 I HN 0.463 nan 8.210 nan 0.000 0.427 27 T N 5.856 120.451 114.554 0.070 0.000 2.861 27 T HA 0.677 5.027 4.350 0.000 0.000 0.287 27 T C -0.435 174.300 174.700 0.058 0.000 1.003 27 T CA -0.373 61.754 62.100 0.045 0.000 0.977 27 T CB 1.667 70.526 68.868 -0.015 0.000 0.996 27 T HN 0.448 nan 8.240 nan 0.000 0.448 28 I N 2.255 122.851 120.570 0.044 0.000 2.545 28 I HA 0.625 4.795 4.170 0.000 0.000 0.292 28 I C -0.903 175.235 176.117 0.036 0.000 1.040 28 I CA -1.247 60.073 61.300 0.035 0.000 1.068 28 I CB 2.286 40.272 38.000 -0.023 0.000 1.251 28 I HN 0.252 nan 8.210 nan 0.000 0.424 29 V N 4.318 124.256 119.914 0.041 0.000 2.531 29 V HA 0.741 4.861 4.120 0.000 0.000 0.301 29 V C -0.105 175.990 176.094 0.002 0.000 1.034 29 V CA -0.498 61.812 62.300 0.017 0.000 0.865 29 V CB 1.647 33.487 31.823 0.029 0.000 0.995 29 V HN 0.846 nan 8.190 nan 0.000 0.424 30 A N 3.729 126.519 122.820 -0.050 0.000 2.350 30 A HA 1.028 5.348 4.320 0.000 0.000 0.324 30 A C -0.238 177.260 177.584 -0.143 0.000 1.118 30 A CA -0.195 51.794 52.037 -0.081 0.000 0.783 30 A CB 1.718 20.622 19.000 -0.161 0.000 1.236 30 A HN 1.531 nan 8.150 nan 0.000 0.457 31 A N 0.776 123.541 122.820 -0.092 0.000 2.539 31 A HA 1.009 5.329 4.320 0.000 0.000 0.296 31 A C 0.125 177.702 177.584 -0.013 0.000 1.073 31 A CA 0.067 52.033 52.037 -0.118 0.000 0.700 31 A CB 1.277 20.238 19.000 -0.066 0.000 1.296 31 A HN 2.847 nan 8.150 nan 0.000 0.405 32 G N -1.012 107.695 108.800 -0.155 0.000 2.316 32 G HA2 0.263 4.223 3.960 0.000 0.000 0.349 32 G HA3 0.263 4.223 3.960 0.000 0.000 0.349 32 G C -1.628 173.168 174.900 -0.174 0.000 1.274 32 G CA -0.413 44.642 45.100 -0.075 0.000 1.018 32 G HN 1.361 nan 8.290 nan 0.000 0.486 33 W N -0.005 121.480 121.300 0.308 0.000 2.839 33 W HA 0.786 5.447 4.660 0.000 0.000 0.334 33 W C 0.205 176.759 176.519 0.059 0.000 1.064 33 W CA -0.007 57.476 57.345 0.231 0.000 1.236 33 W CB 2.480 31.995 29.460 0.091 0.000 1.405 33 W HN 1.309 nan 8.180 nan 0.000 0.478 34 A N 1.723 124.735 122.820 0.319 0.000 2.593 34 A HA 0.882 5.202 4.320 0.000 0.000 0.290 34 A C -1.277 176.499 177.584 0.319 0.000 1.126 34 A CA -0.727 51.343 52.037 0.055 0.000 0.695 34 A CB 2.084 20.815 19.000 -0.448 0.000 1.290 34 A HN 0.436 nan 8.150 nan 0.000 0.414 35 S N -1.246 114.561 115.700 0.179 0.000 2.546 35 S HA 0.575 5.045 4.470 0.000 0.000 0.274 35 S C -0.554 174.148 174.600 0.171 0.000 1.121 35 S CA -0.204 58.170 58.200 0.290 0.000 0.887 35 S CB 1.005 64.284 63.200 0.132 0.000 1.094 35 S HN 1.435 nan 8.310 nan 0.000 0.474 36 Y N 1.821 122.269 120.300 0.247 0.000 2.485 36 Y HA 0.671 5.221 4.550 0.000 0.000 0.260 36 Y C 1.176 177.093 175.900 0.028 0.000 1.173 36 Y CA 0.232 58.412 58.100 0.132 0.000 1.252 36 Y CB 0.045 38.519 38.460 0.024 0.000 1.123 36 Y HN 0.785 nan 8.280 nan 0.000 0.524 37 G N -0.488 108.155 108.800 -0.261 0.000 4.338 37 G HA2 0.012 3.972 3.960 0.000 0.000 0.195 37 G HA3 0.012 3.972 3.960 0.000 0.000 0.195 37 G C -2.288 172.515 174.900 -0.163 0.000 1.164 37 G CA -0.359 44.647 45.100 -0.157 0.000 0.872 37 G HN 0.199 nan 8.290 nan 0.000 0.301 38 P HA 0.218 nan 4.420 nan 0.000 0.271 38 P C 1.271 178.527 177.300 -0.073 0.000 1.244 38 P CA 1.181 64.227 63.100 -0.090 0.000 0.793 38 P CB 0.605 32.316 31.700 0.019 0.000 0.984 39 T N -3.474 111.035 114.554 -0.075 0.000 2.985 39 T HA -0.054 4.296 4.350 0.000 0.000 0.266 39 T C 0.824 175.416 174.700 -0.179 0.000 1.076 39 T CA 0.564 62.602 62.100 -0.103 0.000 1.135 39 T CB -0.441 68.376 68.868 -0.084 0.000 0.890 39 T HN 0.333 nan 8.240 nan 0.000 0.480 40 Q N 1.070 120.718 119.800 -0.253 0.000 2.474 40 Q HA 0.289 4.629 4.340 0.000 0.000 0.256 40 Q C -0.311 175.277 176.000 -0.688 0.000 1.048 40 Q CA 0.399 55.878 55.803 -0.540 0.000 0.922 40 Q CB 0.539 28.809 28.738 -0.779 0.000 1.288 40 Q HN 0.406 nan 8.270 nan 0.000 0.484 41 K N 0.845 120.786 120.400 -0.766 0.000 2.385 41 K HA 0.478 4.798 4.320 0.000 0.000 0.248 41 K C -1.086 175.287 176.600 -0.380 0.000 0.955 41 K CA -0.650 55.421 56.287 -0.360 0.000 0.816 41 K CB 1.877 34.353 32.500 -0.041 0.000 1.250 41 K HN 0.513 nan 8.250 nan 0.000 0.434 42 W N 0.162 121.729 121.300 0.445 0.000 2.864 42 W HA 0.367 5.027 4.660 0.000 0.000 0.343 42 W C 0.335 177.156 176.519 0.504 0.000 1.109 42 W CA -0.991 56.643 57.345 0.480 0.000 1.192 42 W CB 1.859 31.529 29.460 0.350 0.000 1.426 42 W HN 0.750 nan 8.180 nan 0.000 0.529 43 G N 1.239 110.283 108.800 0.406 0.000 2.588 43 G HA2 0.236 4.196 3.960 0.000 0.000 0.278 43 G HA3 0.236 4.196 3.960 0.000 0.000 0.278 43 G C -1.817 173.092 174.900 0.016 0.000 1.307 43 G CA -0.778 44.324 45.100 0.003 0.000 1.016 43 G HN 0.110 nan 8.290 nan 0.000 0.503 44 P HA -0.048 nan 4.420 nan 0.000 0.228 44 P C 1.310 178.445 177.300 -0.276 0.000 1.151 44 P CA 1.043 63.591 63.100 -0.921 0.000 0.770 44 P CB 0.194 31.350 31.700 -0.907 0.000 0.786 45 Q N -1.072 118.679 119.800 -0.081 0.000 2.451 45 Q HA 0.224 4.564 4.340 0.000 0.000 0.206 45 Q C 1.149 177.267 176.000 0.196 0.000 0.947 45 Q CA 0.391 56.229 55.803 0.058 0.000 0.937 45 Q CB -0.122 28.678 28.738 0.103 0.000 1.025 45 Q HN 0.181 nan 8.270 nan 0.000 0.511 46 G N 2.029 110.946 108.800 0.197 0.000 2.642 46 G HA2 -0.264 3.696 3.960 0.000 0.000 0.231 46 G HA3 -0.264 3.696 3.960 0.000 0.000 0.231 46 G C -0.974 173.936 174.900 0.016 0.000 1.338 46 G CA -0.217 44.973 45.100 0.150 0.000 0.883 46 G HN 0.319 nan 8.290 nan 0.000 0.570 47 D N 0.640 120.824 120.400 -0.360 0.000 2.443 47 D HA 0.358 4.998 4.640 0.000 0.000 0.221 47 D C 1.885 177.769 176.300 -0.694 0.000 1.097 47 D CA -0.325 53.278 54.000 -0.662 0.000 0.865 47 D CB 0.421 40.526 40.800 -1.159 0.000 1.034 47 D HN 0.651 nan 8.370 nan 0.000 0.511 48 R N 2.568 122.574 120.500 -0.822 0.000 2.328 48 R HA -0.010 4.330 4.340 0.000 0.000 0.207 48 R C 0.322 176.162 176.300 -0.767 0.000 1.056 48 R CA 0.884 56.048 56.100 -1.560 0.000 1.016 48 R CB -0.024 29.759 30.300 -0.862 0.000 0.872 48 R HN 0.364 nan 8.270 nan 0.000 0.471 49 E N 0.075 120.052 120.200 -0.372 0.000 2.481 49 E HA 0.009 4.360 4.350 0.000 0.000 0.198 49 E C -0.580 175.978 176.600 -0.071 0.000 1.027 49 E CA -0.102 56.210 56.400 -0.148 0.000 0.900 49 E CB 0.243 29.927 29.700 -0.026 0.000 0.993 49 E HN 0.332 nan 8.360 nan 0.000 0.482 50 H N 2.163 121.080 119.070 -0.256 0.000 2.467 50 H HA 0.206 4.762 4.556 0.000 0.000 0.326 50 H C -2.176 173.059 175.328 -0.155 0.000 1.094 50 H CA -2.220 53.702 56.048 -0.210 0.000 1.253 50 H CB 0.913 30.462 29.762 -0.355 0.000 1.439 50 H HN -0.118 nan 8.280 nan 0.000 0.479 51 P HA 0.075 nan 4.420 nan 0.000 0.274 51 P C -0.581 176.549 177.300 -0.282 0.000 1.246 51 P CA -0.458 62.469 63.100 -0.288 0.000 0.795 51 P CB 0.953 32.496 31.700 -0.263 0.000 1.006 52 D N 1.045 121.372 120.400 -0.122 0.000 2.336 52 D HA 0.042 4.682 4.640 0.000 0.000 0.249 52 D C 0.003 176.268 176.300 -0.059 0.000 1.213 52 D CA 0.138 54.105 54.000 -0.053 0.000 0.870 52 D CB 0.409 41.229 40.800 0.034 0.000 1.076 52 D HN 0.214 nan 8.370 nan 0.000 0.483 53 Q N 2.122 121.884 119.800 -0.063 0.000 2.225 53 Q HA 0.371 4.711 4.340 0.000 0.000 0.259 53 Q C 0.561 176.573 176.000 0.019 0.000 0.872 53 Q CA -0.367 55.417 55.803 -0.032 0.000 1.042 53 Q CB 0.855 29.565 28.738 -0.048 0.000 1.142 53 Q HN 0.692 nan 8.270 nan 0.000 0.463 54 G N 0.998 109.840 108.800 0.071 0.000 2.309 54 G HA2 -0.193 3.767 3.960 0.000 0.000 0.183 54 G HA3 -0.193 3.767 3.960 0.000 0.000 0.183 54 G C -0.234 174.693 174.900 0.045 0.000 1.063 54 G CA -0.640 44.534 45.100 0.123 0.000 0.768 54 G HN 0.268 nan 8.290 nan 0.000 0.490 55 L N 0.222 121.441 121.223 -0.006 0.000 2.483 55 L HA 0.286 4.626 4.340 0.000 0.000 0.275 55 L C 2.501 179.222 176.870 -0.248 0.000 1.220 55 L CA 0.006 54.779 54.840 -0.111 0.000 0.833 55 L CB 0.404 42.398 42.059 -0.107 0.000 1.102 55 L HN 0.415 nan 8.230 nan 0.000 0.490 56 I N -0.898 119.590 120.570 -0.137 0.000 2.567 56 I HA -0.100 4.070 4.170 0.000 0.000 0.257 56 I C 0.874 176.850 176.117 -0.234 0.000 1.184 56 I CA 0.750 61.966 61.300 -0.141 0.000 1.451 56 I CB -0.158 37.836 38.000 -0.010 0.000 1.089 56 I HN 0.441 nan 8.210 nan 0.000 0.441 57 C N 2.126 121.281 119.300 -0.242 0.000 2.407 57 C HA 0.434 4.894 4.460 0.000 0.000 0.328 57 C C 1.350 176.221 174.990 -0.200 0.000 1.137 57 C CA -0.611 58.278 59.018 -0.214 0.000 1.390 57 C CB 0.090 27.756 27.740 -0.123 0.000 1.989 57 C HN 0.379 nan 8.230 nan 0.000 0.432 58 H N 1.461 120.500 119.070 -0.052 0.000 2.547 58 H HA 0.032 4.588 4.556 0.000 0.000 0.272 58 H C 0.776 176.053 175.328 -0.085 0.000 0.989 58 H CA 0.956 56.968 56.048 -0.059 0.000 1.214 58 H CB 0.237 29.972 29.762 -0.044 0.000 1.389 58 H HN 0.700 nan 8.280 nan 0.000 0.577 59 D N 0.164 120.562 120.400 -0.004 0.000 2.328 59 D HA 0.281 4.921 4.640 0.000 0.000 0.221 59 D C 0.590 176.788 176.300 -0.169 0.000 1.072 59 D CA 0.152 54.107 54.000 -0.074 0.000 0.850 59 D CB 0.625 41.393 40.800 -0.054 0.000 0.922 59 D HN 0.262 nan 8.370 nan 0.000 0.516 60 A N -0.233 122.478 122.820 -0.182 0.000 2.527 60 A HA 0.586 4.906 4.320 0.000 0.000 0.293 60 A C -0.854 176.604 177.584 -0.210 0.000 1.117 60 A CA -0.669 51.209 52.037 -0.264 0.000 0.723 60 A CB 1.036 19.930 19.000 -0.176 0.000 1.313 60 A HN -0.128 nan 8.150 nan 0.000 0.411 61 F N -0.037 119.853 119.950 -0.100 0.000 2.444 61 F HA 0.340 4.867 4.527 0.000 0.000 0.331 61 F C 1.381 177.054 175.800 -0.212 0.000 1.167 61 F CA -0.739 57.180 58.000 -0.136 0.000 1.262 61 F CB 0.406 39.330 39.000 -0.127 0.000 1.196 61 F HN 0.585 nan 8.300 nan 0.000 0.583 62 C N 2.528 121.797 119.300 -0.051 0.000 2.590 62 C HA 0.381 4.841 4.460 0.000 0.000 0.411 62 C C 1.335 176.071 174.990 -0.424 0.000 1.420 62 C CA 1.094 59.910 59.018 -0.337 0.000 1.643 62 C CB -1.323 26.114 27.740 -0.504 0.000 2.528 62 C HN 1.142 nan 8.230 nan 0.000 0.606 63 G N 3.899 112.409 108.800 -0.484 0.000 2.175 63 G HA2 0.010 3.970 3.960 0.000 0.000 0.244 63 G HA3 0.010 3.970 3.960 0.000 0.000 0.244 63 G C 0.203 174.996 174.900 -0.178 0.000 0.982 63 G CA 0.231 45.095 45.100 -0.392 0.000 0.641 63 G HN 1.629 nan 8.290 nan 0.000 0.527 64 A N -0.302 122.427 122.820 -0.152 0.000 2.287 64 A HA 0.793 5.113 4.320 0.000 0.000 0.273 64 A C 0.220 177.821 177.584 0.027 0.000 1.091 64 A CA -0.049 51.981 52.037 -0.011 0.000 0.817 64 A CB 0.907 19.886 19.000 -0.036 0.000 1.069 64 A HN 1.423 nan 8.150 nan 0.000 0.492 65 L N 2.151 123.404 121.223 0.050 0.000 2.290 65 L HA 0.555 4.895 4.340 0.000 0.000 0.284 65 L C 0.091 176.957 176.870 -0.007 0.000 1.078 65 L CA 0.234 55.136 54.840 0.104 0.000 0.815 65 L CB 0.923 43.003 42.059 0.035 0.000 1.162 65 L HN 0.814 nan 8.230 nan 0.000 0.435 66 V N 3.552 123.473 119.914 0.013 0.000 3.164 66 V HA 0.796 4.916 4.120 0.000 0.000 0.313 66 V C -0.490 175.576 176.094 -0.047 0.000 1.188 66 V CA -0.775 61.496 62.300 -0.048 0.000 1.058 66 V CB 2.009 33.798 31.823 -0.057 0.000 1.110 66 V HN 1.019 nan 8.190 nan 0.000 0.453 67 M N 0.082 119.630 119.600 -0.087 0.000 2.622 67 M HA 0.719 5.199 4.480 0.000 0.000 0.276 67 M C -1.640 174.608 176.300 -0.088 0.000 1.265 67 M CA -0.831 54.413 55.300 -0.094 0.000 0.850 67 M CB 2.592 35.105 32.600 -0.145 0.000 1.720 67 M HN 0.599 nan 8.290 nan 0.000 0.465 68 K N 1.675 122.029 120.400 -0.077 0.000 2.324 68 K HA 0.706 5.026 4.320 0.000 0.000 0.253 68 K C -1.544 175.020 176.600 -0.060 0.000 0.932 68 K CA -0.557 55.694 56.287 -0.060 0.000 0.799 68 K CB 2.803 35.275 32.500 -0.046 0.000 1.154 68 K HN 0.663 nan 8.250 nan 0.000 0.425 69 I N 2.862 123.407 120.570 -0.042 0.000 2.328 69 I HA 0.173 4.343 4.170 0.000 0.000 0.287 69 I C 1.070 177.188 176.117 0.002 0.000 1.012 69 I CA 0.115 61.404 61.300 -0.017 0.000 1.195 69 I CB 1.080 39.068 38.000 -0.021 0.000 1.350 69 I HN 0.991 nan 8.210 nan 0.000 0.464 70 G N 6.314 115.117 108.800 0.004 0.000 2.672 70 G HA2 -0.375 3.585 3.960 0.000 0.000 0.332 70 G HA3 -0.375 3.585 3.960 0.000 0.000 0.332 70 G C 0.800 175.697 174.900 -0.004 0.000 1.213 70 G CA 0.557 45.661 45.100 0.005 0.000 0.980 70 G HN 0.613 nan 8.290 nan 0.000 0.548 71 N N 1.855 120.555 118.700 0.001 0.000 2.268 71 N HA 0.241 4.981 4.740 0.000 0.000 0.204 71 N C 1.147 176.655 175.510 -0.004 0.000 1.124 71 N CA 0.945 53.993 53.050 -0.003 0.000 0.838 71 N CB 0.228 38.715 38.487 0.001 0.000 0.994 71 N HN 0.857 nan 8.380 nan 0.000 0.489 72 S N -0.984 114.713 115.700 -0.005 0.000 2.600 72 S HA 0.467 4.937 4.470 0.000 0.000 0.265 72 S C 1.004 175.597 174.600 -0.012 0.000 1.325 72 S CA -0.576 57.621 58.200 -0.005 0.000 1.002 72 S CB 1.198 64.395 63.200 -0.004 0.000 0.921 72 S HN 0.143 nan 8.310 nan 0.000 0.554 73 G N 0.665 109.459 108.800 -0.009 0.000 2.684 73 G HA2 0.421 4.381 3.960 0.000 0.000 0.255 73 G HA3 0.421 4.381 3.960 0.000 0.000 0.255 73 G C 0.267 175.150 174.900 -0.027 0.000 1.219 73 G CA -0.187 44.904 45.100 -0.016 0.000 0.901 73 G HN 1.171 nan 8.290 nan 0.000 0.548 74 T N -1.715 112.815 114.554 -0.040 0.000 2.930 74 T HA 0.469 4.819 4.350 0.000 0.000 0.306 74 T C 0.114 174.783 174.700 -0.053 0.000 1.045 74 T CA -0.123 61.945 62.100 -0.053 0.000 1.134 74 T CB 0.631 69.459 68.868 -0.067 0.000 0.961 74 T HN 0.301 nan 8.240 nan 0.000 0.545 75 I N 3.827 124.353 120.570 -0.073 0.000 2.498 75 I HA 0.373 4.543 4.170 0.000 0.000 0.290 75 I C -2.467 173.573 176.117 -0.128 0.000 1.032 75 I CA -3.159 58.091 61.300 -0.083 0.000 1.073 75 I CB 2.550 40.491 38.000 -0.098 0.000 1.251 75 I HN 0.423 nan 8.210 nan 0.000 0.426 76 P HA 0.082 nan 4.420 nan 0.000 0.268 76 P C 0.277 177.458 177.300 -0.198 0.000 1.204 76 P CA -0.036 62.979 63.100 -0.141 0.000 0.768 76 P CB 1.143 32.767 31.700 -0.126 0.000 0.842 77 V N 1.376 121.181 119.914 -0.182 0.000 2.911 77 V HA 0.010 4.130 4.120 0.000 0.000 0.237 77 V C 1.101 177.098 176.094 -0.162 0.000 1.156 77 V CA 0.472 62.650 62.300 -0.204 0.000 1.180 77 V CB -0.933 30.786 31.823 -0.172 0.000 0.932 77 V HN 0.613 nan 8.190 nan 0.000 0.483 78 N N 0.792 119.403 118.700 -0.148 0.000 1.188 78 N HA -0.301 4.439 4.740 0.000 0.000 0.128 78 N C 1.530 176.924 175.510 -0.194 0.000 0.759 78 N CA 2.871 55.828 53.050 -0.155 0.000 0.905 78 N CB -1.391 37.026 38.487 -0.116 0.000 1.156 78 N HN 0.572 nan 8.380 nan 0.000 0.553 79 T N -1.754 112.704 114.554 -0.159 0.000 3.035 79 T HA 0.388 4.738 4.350 0.000 0.000 0.268 79 T C 1.047 175.681 174.700 -0.111 0.000 1.109 79 T CA 1.721 63.727 62.100 -0.158 0.000 1.119 79 T CB -0.217 68.583 68.868 -0.114 0.000 0.900 79 T HN 1.237 nan 8.240 nan 0.000 0.503 80 G N 0.105 108.848 108.800 -0.095 0.000 2.362 80 G HA2 0.377 4.337 3.960 0.000 0.000 0.288 80 G HA3 0.377 4.337 3.960 0.000 0.000 0.288 80 G C -2.245 172.619 174.900 -0.060 0.000 1.305 80 G CA -0.992 44.066 45.100 -0.070 0.000 0.910 80 G HN 0.415 nan 8.290 nan 0.000 0.518 81 L N -0.293 120.911 121.223 -0.032 0.000 2.410 81 L HA 0.623 4.963 4.340 0.000 0.000 0.270 81 L C -1.184 175.787 176.870 0.169 0.000 0.983 81 L CA -0.674 54.169 54.840 0.005 0.000 0.822 81 L CB 2.364 44.292 42.059 -0.219 0.000 1.285 81 L HN 0.517 nan 8.230 nan 0.000 0.409 82 F N 3.924 123.924 119.950 0.084 0.000 2.361 82 F HA 0.422 4.950 4.527 0.000 0.000 0.364 82 F C 0.711 176.595 175.800 0.141 0.000 1.120 82 F CA -0.499 57.557 58.000 0.093 0.000 1.102 82 F CB 0.322 39.359 39.000 0.062 0.000 1.183 82 F HN 0.464 nan 8.300 nan 0.000 0.476 83 R N 3.472 123.794 120.500 -0.296 0.000 3.158 83 R HA -0.280 4.060 4.340 0.000 0.000 0.244 83 R C -1.164 175.171 176.300 0.058 0.000 0.900 83 R CA 0.675 56.652 56.100 -0.205 0.000 0.618 83 R CB -1.560 28.484 30.300 -0.426 0.000 1.061 83 R HN 0.710 nan 8.270 nan 0.000 0.471 84 W N 1.145 122.424 121.300 -0.035 0.000 2.376 84 W HA 0.485 5.145 4.660 0.000 0.000 0.322 84 W C -0.442 176.104 176.519 0.044 0.000 1.160 84 W CA -0.609 56.741 57.345 0.008 0.000 1.218 84 W CB 1.085 30.549 29.460 0.007 0.000 1.205 84 W HN -0.022 nan 8.180 nan 0.000 0.559 85 V N 6.058 125.649 119.914 -0.538 0.000 2.540 85 V HA 0.653 4.773 4.120 0.000 0.000 0.302 85 V C 0.393 175.717 176.094 -1.284 0.000 1.035 85 V CA -1.121 60.852 62.300 -0.545 0.000 0.873 85 V CB 0.809 32.477 31.823 -0.257 0.000 0.992 85 V HN 0.782 nan 8.190 nan 0.000 0.428 86 A N 6.160 128.344 122.820 -1.059 0.000 2.332 86 A HA 0.734 5.054 4.320 0.000 0.000 0.258 86 A C -2.247 175.056 177.584 -0.468 0.000 1.087 86 A CA -1.121 50.301 52.037 -1.026 0.000 0.802 86 A CB -0.317 18.236 19.000 -0.744 0.000 1.042 86 A HN 0.715 nan 8.150 nan 0.000 0.489 87 P HA -0.018 nan 4.420 nan 0.000 0.269 87 P C 0.173 177.423 177.300 -0.084 0.000 1.211 87 P CA -0.231 62.782 63.100 -0.145 0.000 0.781 87 P CB 0.274 31.928 31.700 -0.076 0.000 0.877 88 N N 2.111 120.778 118.700 -0.055 0.000 2.292 88 N HA -0.165 4.575 4.740 0.000 0.000 0.242 88 N C 0.238 175.745 175.510 -0.005 0.000 1.243 88 N CA 0.703 53.741 53.050 -0.021 0.000 0.851 88 N CB -0.221 38.253 38.487 -0.021 0.000 1.093 88 N HN 0.450 nan 8.380 nan 0.000 0.450 89 N N -0.755 117.953 118.700 0.014 0.000 2.815 89 N HA -0.203 4.537 4.740 0.000 0.000 0.247 89 N C -1.026 174.501 175.510 0.030 0.000 1.030 89 N CA 0.163 53.225 53.050 0.021 0.000 0.881 89 N CB -0.662 37.831 38.487 0.009 0.000 1.134 89 N HN 0.121 nan 8.380 nan 0.000 0.582 90 V N 1.635 121.568 119.914 0.032 0.000 2.406 90 V HA 0.316 4.436 4.120 0.000 0.000 0.272 90 V C 0.352 176.514 176.094 0.113 0.000 1.043 90 V CA 0.105 62.425 62.300 0.032 0.000 0.915 90 V CB 1.194 33.006 31.823 -0.018 0.000 0.988 90 V HN 0.192 nan 8.190 nan 0.000 0.466 91 Q N 4.376 124.249 119.800 0.122 0.000 2.472 91 Q HA 0.783 5.123 4.340 0.000 0.000 0.281 91 Q C -0.402 175.671 176.000 0.123 0.000 0.997 91 Q CA -0.350 55.571 55.803 0.197 0.000 0.828 91 Q CB 2.643 31.470 28.738 0.147 0.000 1.443 91 Q HN 1.051 nan 8.270 nan 0.000 0.390 92 G N 0.139 109.019 108.800 0.133 0.000 2.331 92 G HA2 0.389 4.349 3.960 0.000 0.000 0.402 92 G HA3 0.389 4.349 3.960 0.000 0.000 0.402 92 G C -1.164 173.772 174.900 0.059 0.000 1.275 92 G CA -0.420 44.722 45.100 0.069 0.000 1.003 92 G HN 1.185 nan 8.290 nan 0.000 0.500 93 A N -0.402 122.426 122.820 0.013 0.000 2.511 93 A HA 0.549 4.869 4.320 0.000 0.000 0.242 93 A C 0.737 178.297 177.584 -0.040 0.000 1.069 93 A CA 0.223 52.247 52.037 -0.023 0.000 0.763 93 A CB -0.262 18.710 19.000 -0.047 0.000 1.001 93 A HN 1.054 nan 8.150 nan 0.000 0.498 94 I N 2.658 123.185 120.570 -0.073 0.000 2.379 94 I HA 0.149 4.319 4.170 0.000 0.000 0.290 94 I C 0.182 176.189 176.117 -0.185 0.000 1.063 94 I CA 0.311 61.542 61.300 -0.114 0.000 1.351 94 I CB 0.776 38.707 38.000 -0.115 0.000 1.410 94 I HN 0.529 nan 8.210 nan 0.000 0.505 95 T N 7.673 122.144 114.554 -0.139 0.000 2.758 95 T HA 0.510 4.860 4.350 0.000 0.000 0.285 95 T C -0.081 174.555 174.700 -0.107 0.000 0.981 95 T CA -0.500 61.519 62.100 -0.136 0.000 0.965 95 T CB 0.968 69.782 68.868 -0.091 0.000 0.927 95 T HN 0.286 nan 8.240 nan 0.000 0.448 96 L N 4.642 125.804 121.223 -0.102 0.000 2.292 96 L HA 0.628 4.968 4.340 0.000 0.000 0.284 96 L C -0.493 176.403 176.870 0.044 0.000 1.065 96 L CA -0.669 54.157 54.840 -0.023 0.000 0.806 96 L CB 0.796 42.864 42.059 0.015 0.000 1.175 96 L HN 0.541 nan 8.230 nan 0.000 0.431 97 I N 2.331 122.950 120.570 0.082 0.000 2.569 97 I HA 0.225 4.395 4.170 0.000 0.000 0.290 97 I C -0.850 175.416 176.117 0.247 0.000 1.088 97 I CA -0.750 60.635 61.300 0.143 0.000 1.047 97 I CB 1.804 39.853 38.000 0.082 0.000 1.237 97 I HN 0.315 nan 8.210 nan 0.000 0.421 98 Y N 4.928 125.351 120.300 0.205 0.000 2.544 98 Y HA 0.101 4.651 4.550 0.000 0.000 0.330 98 Y C 0.636 176.674 175.900 0.231 0.000 1.136 98 Y CA 0.156 58.397 58.100 0.235 0.000 1.417 98 Y CB 0.338 38.921 38.460 0.204 0.000 1.229 98 Y HN 0.548 nan 8.280 nan 0.000 0.532 99 N N 5.264 123.845 118.700 -0.198 0.000 2.402 99 N HA 0.079 4.819 4.740 0.000 0.000 0.259 99 N C -1.310 174.012 175.510 -0.314 0.000 1.167 99 N CA 0.290 53.230 53.050 -0.183 0.000 0.949 99 N CB -0.073 38.302 38.487 -0.186 0.000 1.212 99 N HN 0.689 nan 8.380 nan 0.000 0.493 100 D N 1.008 121.297 120.400 -0.185 0.000 2.636 100 D HA 0.367 5.007 4.640 0.000 0.000 0.275 100 D C -0.895 175.335 176.300 -0.117 0.000 1.130 100 D CA -0.532 53.278 54.000 -0.318 0.000 1.031 100 D CB 1.752 42.109 40.800 -0.739 0.000 1.451 100 D HN 0.023 nan 8.370 nan 0.000 0.505 101 V N 2.426 122.283 119.914 -0.096 0.000 2.555 101 V HA 0.276 4.396 4.120 0.000 0.000 0.286 101 V C -1.951 174.233 176.094 0.151 0.000 1.044 101 V CA -1.179 61.136 62.300 0.025 0.000 1.026 101 V CB 0.956 32.789 31.823 0.017 0.000 0.981 101 V HN 0.456 nan 8.190 nan 0.000 0.480 102 P HA 0.147 nan 4.420 nan 0.000 0.262 102 P C 0.963 178.374 177.300 0.185 0.000 1.182 102 P CA 1.470 64.704 63.100 0.223 0.000 0.761 102 P CB 0.432 32.198 31.700 0.109 0.000 0.795 103 G N 2.434 111.368 108.800 0.224 0.000 2.176 103 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 103 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 103 G C 0.693 175.691 174.900 0.163 0.000 0.979 103 G CA 0.522 45.715 45.100 0.156 0.000 0.641 103 G HN 0.687 nan 8.290 nan 0.000 0.530 104 T N -2.982 111.687 114.554 0.193 0.000 3.134 104 T HA 0.405 4.755 4.350 0.000 0.000 0.260 104 T C 1.471 176.229 174.700 0.097 0.000 1.027 104 T CA 0.600 62.765 62.100 0.108 0.000 0.913 104 T CB -0.090 68.808 68.868 0.050 0.000 1.046 104 T HN 0.268 nan 8.240 nan 0.000 0.553 105 Y N 1.686 122.032 120.300 0.076 0.000 2.516 105 Y HA 0.295 4.845 4.550 0.000 0.000 0.291 105 Y C 2.575 178.504 175.900 0.049 0.000 1.131 105 Y CA 0.503 58.651 58.100 0.080 0.000 1.281 105 Y CB -0.446 38.056 38.460 0.069 0.000 1.013 105 Y HN 0.434 nan 8.280 nan 0.000 0.554 106 G N 0.599 109.500 108.800 0.168 0.000 2.470 106 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 106 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 106 G C 1.312 176.248 174.900 0.059 0.000 1.121 106 G CA 1.075 46.233 45.100 0.098 0.000 0.766 106 G HN 0.471 nan 8.290 nan 0.000 0.553 107 N N 0.455 119.186 118.700 0.052 0.000 2.268 107 N HA 0.050 4.790 4.740 0.000 0.000 0.204 107 N C -0.200 175.314 175.510 0.005 0.000 1.124 107 N CA -0.417 52.647 53.050 0.024 0.000 0.838 107 N CB -0.286 38.216 38.487 0.025 0.000 0.994 107 N HN 0.018 nan 8.380 nan 0.000 0.489 108 N N 0.588 119.292 118.700 0.007 0.000 2.483 108 N HA 0.319 5.059 4.740 0.000 0.000 0.269 108 N C -0.207 175.255 175.510 -0.080 0.000 1.209 108 N CA -0.182 52.843 53.050 -0.043 0.000 0.969 108 N CB 1.386 39.830 38.487 -0.073 0.000 1.173 108 N HN 0.424 nan 8.380 nan 0.000 0.475 109 S N -1.660 113.963 115.700 -0.129 0.000 2.596 109 S HA 0.845 5.315 4.470 0.000 0.000 0.270 109 S C 0.107 174.608 174.600 -0.166 0.000 1.155 109 S CA -0.168 57.961 58.200 -0.118 0.000 0.827 109 S CB 1.410 64.569 63.200 -0.069 0.000 1.130 109 S HN 0.971 nan 8.310 nan 0.000 0.467 110 G N 0.657 109.381 108.800 -0.127 0.000 2.693 110 G HA2 0.347 4.307 3.960 0.000 0.000 0.226 110 G HA3 0.347 4.307 3.960 0.000 0.000 0.226 110 G C -0.182 174.576 174.900 -0.237 0.000 1.354 110 G CA 0.289 45.313 45.100 -0.127 0.000 0.873 110 G HN 2.603 nan 8.290 nan 0.000 0.562 111 S N -1.897 113.647 115.700 -0.261 0.000 2.611 111 S HA 0.711 5.181 4.470 0.000 0.000 0.270 111 S C -1.373 173.087 174.600 -0.232 0.000 1.131 111 S CA -0.749 57.282 58.200 -0.282 0.000 0.826 111 S CB 1.568 64.714 63.200 -0.090 0.000 1.095 111 S HN 1.573 nan 8.310 nan 0.000 0.461 112 F N 1.370 121.367 119.950 0.078 0.000 2.495 112 F HA 0.746 5.273 4.527 0.000 0.000 0.327 112 F C 0.787 176.622 175.800 0.059 0.000 1.103 112 F CA -0.943 57.096 58.000 0.065 0.000 0.949 112 F CB 2.104 41.161 39.000 0.094 0.000 1.142 112 F HN 0.714 nan 8.300 nan 0.000 0.457 113 S N 2.227 118.061 115.700 0.222 0.000 2.489 113 S HA 0.742 5.212 4.470 0.000 0.000 0.277 113 S C -0.924 173.740 174.600 0.107 0.000 1.230 113 S CA -0.349 57.918 58.200 0.112 0.000 1.053 113 S CB 0.329 63.561 63.200 0.053 0.000 0.955 113 S HN 0.403 nan 8.310 nan 0.000 0.488 114 V N 6.120 126.096 119.914 0.103 0.000 2.709 114 V HA 0.511 4.631 4.120 0.000 0.000 0.308 114 V C -0.451 175.713 176.094 0.116 0.000 1.062 114 V CA -1.084 61.307 62.300 0.151 0.000 0.901 114 V CB 2.170 34.170 31.823 0.294 0.000 1.003 114 V HN 0.853 nan 8.190 nan 0.000 0.425 115 N N 3.857 122.620 118.700 0.106 0.000 2.362 115 N HA 0.699 5.439 4.740 0.000 0.000 0.298 115 N C -1.259 174.354 175.510 0.171 0.000 1.048 115 N CA -0.373 52.743 53.050 0.110 0.000 0.858 115 N CB 2.694 41.211 38.487 0.050 0.000 1.218 115 N HN 0.539 nan 8.380 nan 0.000 0.488 116 I N 0.625 121.338 120.570 0.237 0.000 2.533 116 I HA 0.494 4.664 4.170 0.000 0.000 0.290 116 I C 0.374 176.587 176.117 0.160 0.000 1.056 116 I CA -0.804 60.612 61.300 0.192 0.000 1.057 116 I CB 2.256 40.377 38.000 0.203 0.000 1.240 116 I HN 0.406 nan 8.210 nan 0.000 0.423 117 G N 4.489 113.354 108.800 0.108 0.000 2.642 117 G HA2 0.562 4.522 3.960 0.000 0.000 0.293 117 G HA3 0.562 4.522 3.960 0.000 0.000 0.293 117 G C -1.348 173.594 174.900 0.070 0.000 1.341 117 G CA -0.747 44.404 45.100 0.085 0.000 0.916 117 G HN 0.437 nan 8.290 nan 0.000 0.474 118 K N 1.190 121.621 120.400 0.051 0.000 2.201 118 K HA 0.306 4.626 4.320 0.000 0.000 0.278 118 K C -0.827 175.778 176.600 0.008 0.000 1.027 118 K CA -0.624 55.682 56.287 0.031 0.000 0.909 118 K CB 1.497 34.002 32.500 0.008 0.000 1.062 118 K HN 0.430 nan 8.250 nan 0.000 0.465 119 D N 1.988 122.385 120.400 -0.005 0.000 2.388 119 D HA 0.060 4.700 4.640 0.000 0.000 0.254 119 D C 0.159 176.441 176.300 -0.030 0.000 1.111 119 D CA -0.359 53.622 54.000 -0.031 0.000 0.993 119 D CB 0.818 41.577 40.800 -0.068 0.000 1.118 119 D HN 0.311 nan 8.370 nan 0.000 0.502 120 Q N 0.112 119.892 119.800 -0.033 0.000 2.304 120 Q HA 0.195 4.535 4.340 0.000 0.000 0.301 120 Q C -0.014 175.967 176.000 -0.033 0.000 1.063 120 Q CA 0.576 56.362 55.803 -0.028 0.000 0.947 120 Q CB 0.514 29.237 28.738 -0.024 0.000 1.201 120 Q HN 0.463 nan 8.270 nan 0.000 0.389 121 S N 0.000 115.681 115.700 -0.032 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 121 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517