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_I 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 0.000 177.701 177.584 0.195 0.000 1.274 1 A CA 0.000 52.112 52.037 0.126 0.000 0.836 1 A CB 0.000 19.048 19.000 0.080 0.000 0.831 2 W N 1.796 123.108 121.300 0.020 0.000 2.819 2 W HA 0.744 5.404 4.660 0.000 0.000 0.337 2 W C -0.664 175.868 176.519 0.022 0.000 1.077 2 W CA -0.363 56.995 57.345 0.021 0.000 1.226 2 W CB 1.622 31.096 29.460 0.024 0.000 1.419 2 W HN 0.830 nan 8.180 nan 0.000 0.502 3 K N 4.146 124.049 120.400 -0.829 0.000 2.427 3 K HA 0.786 5.106 4.320 -0.000 0.000 0.252 3 K C -0.571 175.068 176.600 -1.602 0.000 0.931 3 K CA -0.625 55.085 56.287 -0.961 0.000 0.793 3 K CB 1.722 33.964 32.500 -0.430 0.000 1.211 3 K HN 0.784 nan 8.250 nan 0.000 0.426 4 G N 1.835 109.731 108.800 -1.508 0.000 2.495 4 G HA2 0.205 4.165 3.960 -0.000 0.000 0.294 4 G HA3 0.205 4.165 3.960 -0.000 0.000 0.294 4 G C -1.856 172.939 174.900 -0.175 0.000 1.397 4 G CA -0.653 43.995 45.100 -0.753 0.000 0.790 4 G HN 0.493 nan 8.290 nan 0.000 0.486 5 E N -0.916 119.290 120.200 0.010 0.000 2.266 5 E HA 0.585 4.935 4.350 -0.000 0.000 0.277 5 E C -0.559 176.154 176.600 0.188 0.000 1.018 5 E CA -0.294 56.163 56.400 0.094 0.000 0.840 5 E CB 1.746 31.472 29.700 0.043 0.000 1.082 5 E HN 0.346 nan 8.360 nan 0.000 0.395 6 V N 5.396 125.418 119.914 0.179 0.000 2.349 6 V HA 0.268 4.388 4.120 -0.000 0.000 0.284 6 V C -0.688 175.425 176.094 0.032 0.000 1.014 6 V CA -0.848 61.550 62.300 0.163 0.000 0.826 6 V CB 0.850 32.820 31.823 0.246 0.000 1.009 6 V HN 0.575 nan 8.190 nan 0.000 0.431 7 L N 3.627 124.851 121.223 0.001 0.000 2.367 7 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 7 L C 1.626 178.402 176.870 -0.158 0.000 1.129 7 L CA 0.790 55.576 54.840 -0.090 0.000 0.839 7 L CB 1.231 43.263 42.059 -0.044 0.000 1.133 7 L HN 0.704 nan 8.230 nan 0.000 0.453 8 A N 3.453 126.029 122.820 -0.408 0.000 1.940 8 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 8 A C 1.644 179.097 177.584 -0.217 0.000 1.176 8 A CA 1.882 53.446 52.037 -0.788 0.000 0.631 8 A CB -0.729 17.560 19.000 -1.184 0.000 0.814 8 A HN 0.923 nan 8.150 nan 0.000 0.446 9 N N -0.137 118.521 118.700 -0.069 0.000 2.461 9 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 9 N C -0.045 175.556 175.510 0.151 0.000 1.134 9 N CA 0.346 53.462 53.050 0.110 0.000 0.878 9 N CB -0.736 37.776 38.487 0.041 0.000 0.972 9 N HN 0.289 nan 8.380 nan 0.000 0.456 10 N N 1.517 120.280 118.700 0.104 0.000 2.555 10 N HA -0.002 4.738 4.740 -0.000 0.000 0.244 10 N C 0.631 176.079 175.510 -0.103 0.000 1.114 10 N CA -0.106 52.954 53.050 0.017 0.000 0.963 10 N CB 0.504 39.002 38.487 0.020 0.000 1.276 10 N HN 0.369 nan 8.380 nan 0.000 0.510 11 E N 2.732 122.734 120.200 -0.329 0.000 2.204 11 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 11 E C 1.178 177.512 176.600 -0.444 0.000 0.989 11 E CA 0.961 56.840 56.400 -0.869 0.000 0.824 11 E CB 0.136 29.348 29.700 -0.814 0.000 0.756 11 E HN 0.638 nan 8.360 nan 0.000 0.477 12 A N 0.610 123.295 122.820 -0.225 0.000 2.119 12 A HA 0.288 4.608 4.320 -0.000 0.000 0.216 12 A C 1.182 178.711 177.584 -0.091 0.000 1.152 12 A CA 0.991 52.949 52.037 -0.132 0.000 0.708 12 A CB -0.550 18.399 19.000 -0.085 0.000 0.805 12 A HN 0.466 nan 8.150 nan 0.000 0.460 13 G N -1.395 107.362 108.800 -0.072 0.000 2.746 13 G HA2 0.049 4.009 3.960 -0.000 0.000 0.685 13 G HA3 0.049 4.009 3.960 -0.000 0.000 0.685 13 G C -0.562 174.332 174.900 -0.010 0.000 1.350 13 G CA -0.060 45.029 45.100 -0.018 0.000 0.837 13 G HN 0.870 nan 8.290 nan 0.000 0.564 14 Q N -0.393 119.410 119.800 0.005 0.000 2.398 14 Q HA 0.595 4.935 4.340 -0.000 0.000 0.251 14 Q C 0.141 176.086 176.000 -0.091 0.000 0.999 14 Q CA -0.567 55.241 55.803 0.008 0.000 0.874 14 Q CB 1.507 30.304 28.738 0.099 0.000 1.215 14 Q HN 1.468 nan 8.270 nan 0.000 0.470 15 V N 5.039 124.898 119.914 -0.092 0.000 2.585 15 V HA 0.339 4.459 4.120 -0.000 0.000 0.296 15 V C 0.069 175.969 176.094 -0.323 0.000 1.035 15 V CA 0.719 62.917 62.300 -0.169 0.000 1.084 15 V CB 0.782 32.548 31.823 -0.095 0.000 0.953 15 V HN 1.046 nan 8.190 nan 0.000 0.483 16 T N 2.485 116.700 114.554 -0.564 0.000 2.923 16 T HA 0.336 4.686 4.350 -0.000 0.000 0.281 16 T C 1.094 175.489 174.700 -0.509 0.000 0.995 16 T CA 0.013 61.454 62.100 -1.098 0.000 0.985 16 T CB 1.390 69.340 68.868 -1.529 0.000 1.114 16 T HN 0.885 nan 8.240 nan 0.000 0.548 17 S N -0.278 115.194 115.700 -0.379 0.000 2.607 17 S HA 0.152 4.622 4.470 -0.000 0.000 0.224 17 S C 0.728 175.308 174.600 -0.034 0.000 0.969 17 S CA -0.433 57.749 58.200 -0.031 0.000 0.927 17 S CB -0.572 62.741 63.200 0.189 0.000 0.772 17 S HN 0.617 nan 8.310 nan 0.000 0.533 18 I N 2.735 123.240 120.570 -0.109 0.000 2.371 18 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 18 I C -0.081 176.026 176.117 -0.018 0.000 1.028 18 I CA -0.880 60.404 61.300 -0.028 0.000 1.345 18 I CB 0.649 38.644 38.000 -0.008 0.000 1.407 18 I HN 0.225 nan 8.210 nan 0.000 0.501 19 I N 7.101 127.678 120.570 0.012 0.000 2.354 19 I HA 0.170 4.340 4.170 -0.000 0.000 0.286 19 I C -0.499 175.644 176.117 0.044 0.000 1.007 19 I CA -0.896 60.420 61.300 0.028 0.000 1.167 19 I CB 1.109 39.113 38.000 0.007 0.000 1.320 19 I HN 0.416 nan 8.210 nan 0.000 0.458 20 Y N 7.975 128.283 120.300 0.012 0.000 2.436 20 Y HA 0.246 4.796 4.550 -0.000 0.000 0.336 20 Y C -0.087 175.827 175.900 0.022 0.000 1.049 20 Y CA 0.062 58.184 58.100 0.037 0.000 1.294 20 Y CB 0.342 38.850 38.460 0.079 0.000 1.179 20 Y HN 0.517 nan 8.280 nan 0.000 0.520 21 N N 7.383 125.740 118.700 -0.572 0.000 2.335 21 N HA 0.331 5.071 4.740 -0.000 0.000 0.304 21 N C -2.940 172.334 175.510 -0.393 0.000 1.135 21 N CA -1.895 50.967 53.050 -0.313 0.000 0.817 21 N CB 1.605 39.968 38.487 -0.206 0.000 1.294 21 N HN 0.381 nan 8.380 nan 0.000 0.497 22 P HA -0.007 nan 4.420 nan 0.000 0.260 22 P C 0.863 178.088 177.300 -0.125 0.000 1.172 22 P CA 1.144 64.207 63.100 -0.060 0.000 0.760 22 P CB 0.116 31.802 31.700 -0.024 0.000 0.773 23 G N 2.452 111.195 108.800 -0.095 0.000 2.258 23 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.233 23 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.233 23 G C 0.026 174.847 174.900 -0.132 0.000 1.006 23 G CA -0.304 44.740 45.100 -0.092 0.000 0.620 23 G HN 0.496 nan 8.290 nan 0.000 0.511 24 D N 0.702 120.922 120.400 -0.300 0.000 2.472 24 D HA 0.409 5.049 4.640 -0.000 0.000 0.237 24 D C 0.554 176.828 176.300 -0.044 0.000 1.141 24 D CA 0.436 54.253 54.000 -0.305 0.000 0.875 24 D CB 1.564 41.953 40.800 -0.685 0.000 1.192 24 D HN 0.291 nan 8.370 nan 0.000 0.450 25 V N 3.744 123.664 119.914 0.009 0.000 2.417 25 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 25 V C 0.442 176.615 176.094 0.131 0.000 1.024 25 V CA -0.777 61.573 62.300 0.082 0.000 0.861 25 V CB 1.163 32.988 31.823 0.004 0.000 0.985 25 V HN 0.378 nan 8.190 nan 0.000 0.436 26 I N 1.269 121.989 120.570 0.251 0.000 2.846 26 I HA 0.858 5.028 4.170 -0.000 0.000 0.307 26 I C -0.448 175.755 176.117 0.142 0.000 1.053 26 I CA -0.365 61.063 61.300 0.213 0.000 1.050 26 I CB 2.764 40.948 38.000 0.307 0.000 1.239 26 I HN 0.440 nan 8.210 nan 0.000 0.439 27 T N 5.580 120.178 114.554 0.072 0.000 2.848 27 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 27 T C -0.451 174.285 174.700 0.059 0.000 0.995 27 T CA -0.345 61.779 62.100 0.040 0.000 0.970 27 T CB 1.419 70.273 68.868 -0.024 0.000 0.976 27 T HN 0.422 nan 8.240 nan 0.000 0.441 28 I N 2.690 123.286 120.570 0.043 0.000 2.498 28 I HA 0.587 4.757 4.170 -0.000 0.000 0.290 28 I C -0.852 175.286 176.117 0.035 0.000 1.032 28 I CA -1.196 60.124 61.300 0.035 0.000 1.073 28 I CB 2.220 40.205 38.000 -0.025 0.000 1.251 28 I HN 0.240 nan 8.210 nan 0.000 0.426 29 V N 4.602 124.542 119.914 0.042 0.000 2.487 29 V HA 0.764 4.884 4.120 -0.000 0.000 0.298 29 V C -0.036 176.061 176.094 0.005 0.000 1.028 29 V CA -0.468 61.843 62.300 0.019 0.000 0.860 29 V CB 1.633 33.475 31.823 0.031 0.000 0.991 29 V HN 0.853 nan 8.190 nan 0.000 0.427 30 A N 3.712 126.505 122.820 -0.046 0.000 2.365 30 A HA 1.043 5.363 4.320 -0.000 0.000 0.318 30 A C -0.290 177.209 177.584 -0.140 0.000 1.091 30 A CA -0.166 51.830 52.037 -0.069 0.000 0.763 30 A CB 1.856 20.783 19.000 -0.122 0.000 1.248 30 A HN 1.534 nan 8.150 nan 0.000 0.442 31 A N 0.370 123.132 122.820 -0.097 0.000 2.566 31 A HA 1.023 5.343 4.320 -0.000 0.000 0.292 31 A C 0.159 177.734 177.584 -0.015 0.000 1.112 31 A CA 0.075 52.031 52.037 -0.134 0.000 0.707 31 A CB 1.153 20.105 19.000 -0.080 0.000 1.302 31 A HN 2.862 nan 8.150 nan 0.000 0.409 32 G N -1.394 107.317 108.800 -0.148 0.000 2.318 32 G HA2 0.236 4.196 3.960 -0.000 0.000 0.367 32 G HA3 0.236 4.196 3.960 -0.000 0.000 0.367 32 G C -1.594 173.212 174.900 -0.155 0.000 1.260 32 G CA -0.305 44.772 45.100 -0.038 0.000 1.055 32 G HN 1.408 nan 8.290 nan 0.000 0.484 33 W N 0.045 121.556 121.300 0.352 0.000 2.968 33 W HA 0.732 5.392 4.660 -0.000 0.000 0.337 33 W C 0.123 176.699 176.519 0.095 0.000 1.060 33 W CA 0.021 57.515 57.345 0.248 0.000 1.240 33 W CB 2.375 31.893 29.460 0.097 0.000 1.370 33 W HN 1.331 nan 8.180 nan 0.000 0.459 34 A N 1.900 124.957 122.820 0.395 0.000 2.594 34 A HA 0.868 5.188 4.320 -0.000 0.000 0.291 34 A C -1.353 176.451 177.584 0.366 0.000 1.105 34 A CA -0.704 51.402 52.037 0.116 0.000 0.694 34 A CB 2.120 20.884 19.000 -0.394 0.000 1.291 34 A HN 0.353 nan 8.150 nan 0.000 0.410 35 S N -0.960 114.865 115.700 0.207 0.000 2.548 35 S HA 0.565 5.035 4.470 -0.000 0.000 0.286 35 S C -0.330 174.386 174.600 0.193 0.000 1.098 35 S CA -0.292 58.087 58.200 0.297 0.000 0.930 35 S CB 0.905 64.184 63.200 0.132 0.000 1.070 35 S HN 1.380 nan 8.310 nan 0.000 0.480 36 Y N 2.198 122.652 120.300 0.256 0.000 2.461 36 Y HA 0.619 5.169 4.550 -0.000 0.000 0.277 36 Y C 1.229 177.142 175.900 0.021 0.000 1.182 36 Y CA 0.248 58.420 58.100 0.120 0.000 1.276 36 Y CB -0.121 38.324 38.460 -0.026 0.000 1.087 36 Y HN 0.795 nan 8.280 nan 0.000 0.519 37 G N -0.675 108.003 108.800 -0.203 0.000 4.205 37 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.200 37 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.200 37 G C -2.266 172.550 174.900 -0.139 0.000 1.190 37 G CA -0.442 44.583 45.100 -0.124 0.000 0.861 37 G HN 0.247 nan 8.290 nan 0.000 0.326 38 P HA 0.235 nan 4.420 nan 0.000 0.271 38 P C 1.256 178.517 177.300 -0.064 0.000 1.233 38 P CA 1.153 64.207 63.100 -0.078 0.000 0.789 38 P CB 0.676 32.397 31.700 0.034 0.000 0.951 39 T N -2.906 111.606 114.554 -0.069 0.000 2.995 39 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 39 T C 0.804 175.399 174.700 -0.175 0.000 1.091 39 T CA 0.565 62.606 62.100 -0.099 0.000 1.128 39 T CB -0.425 68.393 68.868 -0.082 0.000 0.891 39 T HN 0.356 nan 8.240 nan 0.000 0.492 40 Q N 0.961 120.608 119.800 -0.254 0.000 2.584 40 Q HA 0.351 4.691 4.340 -0.000 0.000 0.235 40 Q C -0.376 175.245 176.000 -0.632 0.000 1.079 40 Q CA 0.338 55.828 55.803 -0.523 0.000 0.977 40 Q CB 0.503 28.769 28.738 -0.787 0.000 1.293 40 Q HN 0.406 nan 8.270 nan 0.000 0.553 41 K N 0.216 120.174 120.400 -0.736 0.000 2.435 41 K HA 0.480 4.800 4.320 -0.000 0.000 0.251 41 K C -1.213 175.194 176.600 -0.321 0.000 0.954 41 K CA -0.702 55.388 56.287 -0.329 0.000 0.820 41 K CB 1.847 34.362 32.500 0.026 0.000 1.292 41 K HN 0.485 nan 8.250 nan 0.000 0.436 42 W N 0.102 121.681 121.300 0.464 0.000 2.820 42 W HA 0.413 5.073 4.660 0.000 0.000 0.350 42 W C 0.347 177.150 176.519 0.473 0.000 1.116 42 W CA -1.055 56.587 57.345 0.496 0.000 1.146 42 W CB 1.724 31.388 29.460 0.340 0.000 1.433 42 W HN 0.756 nan 8.180 nan 0.000 0.561 43 G N 1.022 110.032 108.800 0.351 0.000 2.563 43 G HA2 0.252 4.212 3.960 -0.000 0.000 0.283 43 G HA3 0.252 4.212 3.960 -0.000 0.000 0.283 43 G C -1.719 173.151 174.900 -0.051 0.000 1.309 43 G CA -0.813 44.236 45.100 -0.084 0.000 1.022 43 G HN 0.123 nan 8.290 nan 0.000 0.501 44 P HA -0.046 nan 4.420 nan 0.000 0.231 44 P C 1.137 178.270 177.300 -0.278 0.000 1.158 44 P CA 0.966 63.513 63.100 -0.921 0.000 0.763 44 P CB 0.229 31.299 31.700 -1.050 0.000 0.805 45 Q N -0.745 118.994 119.800 -0.103 0.000 2.432 45 Q HA 0.207 4.547 4.340 -0.000 0.000 0.205 45 Q C 1.153 177.258 176.000 0.175 0.000 0.945 45 Q CA 0.486 56.316 55.803 0.045 0.000 0.924 45 Q CB -0.146 28.643 28.738 0.086 0.000 1.016 45 Q HN 0.224 nan 8.270 nan 0.000 0.503 46 G N 1.735 110.650 108.800 0.190 0.000 2.632 46 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.224 46 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.224 46 G C -1.042 173.876 174.900 0.030 0.000 1.341 46 G CA -0.256 44.939 45.100 0.159 0.000 0.880 46 G HN 0.291 nan 8.290 nan 0.000 0.566 47 D N 0.749 120.941 120.400 -0.346 0.000 2.443 47 D HA 0.358 4.998 4.640 -0.000 0.000 0.221 47 D C 1.892 177.827 176.300 -0.609 0.000 1.097 47 D CA -0.317 53.299 54.000 -0.639 0.000 0.865 47 D CB 0.482 40.617 40.800 -1.108 0.000 1.034 47 D HN 0.645 nan 8.370 nan 0.000 0.511 48 R N 2.525 122.587 120.500 -0.732 0.000 2.328 48 R HA -0.002 4.338 4.340 -0.000 0.000 0.207 48 R C 0.513 176.362 176.300 -0.750 0.000 1.056 48 R CA 0.889 56.124 56.100 -1.442 0.000 1.016 48 R CB 0.042 29.863 30.300 -0.799 0.000 0.872 48 R HN 0.355 nan 8.270 nan 0.000 0.471 49 E N -0.023 119.964 120.200 -0.354 0.000 2.452 49 E HA -0.010 4.340 4.350 -0.000 0.000 0.197 49 E C -0.442 176.115 176.600 -0.072 0.000 1.022 49 E CA -0.074 56.242 56.400 -0.140 0.000 0.890 49 E CB 0.224 29.915 29.700 -0.015 0.000 0.918 49 E HN 0.331 nan 8.360 nan 0.000 0.496 50 H N 2.190 121.122 119.070 -0.231 0.000 2.527 50 H HA 0.150 4.706 4.556 -0.000 0.000 0.321 50 H C -2.117 173.127 175.328 -0.141 0.000 1.087 50 H CA -2.136 53.801 56.048 -0.185 0.000 1.337 50 H CB 0.748 30.326 29.762 -0.307 0.000 1.440 50 H HN -0.101 nan 8.280 nan 0.000 0.490 51 P HA 0.071 nan 4.420 nan 0.000 0.276 51 P C -0.605 176.544 177.300 -0.252 0.000 1.244 51 P CA -0.501 62.435 63.100 -0.274 0.000 0.801 51 P CB 0.976 32.526 31.700 -0.251 0.000 1.006 52 D N 1.079 121.419 120.400 -0.100 0.000 2.352 52 D HA 0.041 4.681 4.640 -0.000 0.000 0.245 52 D C 0.130 176.406 176.300 -0.041 0.000 1.224 52 D CA 0.179 54.160 54.000 -0.032 0.000 0.879 52 D CB 0.321 41.149 40.800 0.047 0.000 1.057 52 D HN 0.210 nan 8.370 nan 0.000 0.491 53 Q N 2.086 121.861 119.800 -0.040 0.000 2.211 53 Q HA 0.356 4.696 4.340 -0.000 0.000 0.231 53 Q C 0.582 176.600 176.000 0.030 0.000 0.865 53 Q CA -0.264 55.527 55.803 -0.020 0.000 0.997 53 Q CB 0.808 29.528 28.738 -0.030 0.000 1.101 53 Q HN 0.699 nan 8.270 nan 0.000 0.468 54 G N 0.834 109.685 108.800 0.085 0.000 2.327 54 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.159 54 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.159 54 G C -0.224 174.733 174.900 0.094 0.000 1.056 54 G CA -0.679 44.508 45.100 0.144 0.000 0.751 54 G HN 0.241 nan 8.290 nan 0.000 0.488 55 L N 0.437 121.694 121.223 0.057 0.000 2.483 55 L HA 0.271 4.611 4.340 -0.000 0.000 0.275 55 L C 2.524 179.254 176.870 -0.234 0.000 1.220 55 L CA 0.058 54.845 54.840 -0.088 0.000 0.833 55 L CB 0.400 42.398 42.059 -0.101 0.000 1.102 55 L HN 0.412 nan 8.230 nan 0.000 0.490 56 I N -0.802 119.687 120.570 -0.136 0.000 2.454 56 I HA -0.108 4.062 4.170 -0.000 0.000 0.254 56 I C 0.858 176.821 176.117 -0.256 0.000 1.156 56 I CA 0.810 62.021 61.300 -0.149 0.000 1.433 56 I CB -0.120 37.866 38.000 -0.023 0.000 1.082 56 I HN 0.450 nan 8.210 nan 0.000 0.432 57 C N 2.085 121.218 119.300 -0.277 0.000 2.383 57 C HA 0.447 4.907 4.460 -0.000 0.000 0.330 57 C C 1.279 176.107 174.990 -0.270 0.000 1.168 57 C CA -0.611 58.248 59.018 -0.265 0.000 1.374 57 C CB 0.336 27.985 27.740 -0.152 0.000 2.014 57 C HN 0.387 nan 8.230 nan 0.000 0.439 58 H N 1.515 120.547 119.070 -0.062 0.000 2.551 58 H HA 0.051 4.607 4.556 -0.000 0.000 0.266 58 H C 0.701 175.969 175.328 -0.100 0.000 0.977 58 H CA 0.781 56.788 56.048 -0.070 0.000 1.163 58 H CB 0.214 29.945 29.762 -0.051 0.000 1.381 58 H HN 0.686 nan 8.280 nan 0.000 0.581 59 D N 0.353 120.732 120.400 -0.036 0.000 2.328 59 D HA 0.291 4.931 4.640 -0.000 0.000 0.221 59 D C 0.483 176.670 176.300 -0.189 0.000 1.072 59 D CA 0.155 54.098 54.000 -0.094 0.000 0.850 59 D CB 0.521 41.279 40.800 -0.070 0.000 0.922 59 D HN 0.294 nan 8.370 nan 0.000 0.516 60 A N -0.375 122.317 122.820 -0.214 0.000 2.566 60 A HA 0.580 4.900 4.320 -0.000 0.000 0.292 60 A C -0.878 176.542 177.584 -0.274 0.000 1.112 60 A CA -0.696 51.160 52.037 -0.301 0.000 0.707 60 A CB 0.903 19.786 19.000 -0.195 0.000 1.302 60 A HN -0.114 nan 8.150 nan 0.000 0.409 61 F N 0.045 119.935 119.950 -0.099 0.000 2.444 61 F HA 0.367 4.894 4.527 -0.000 0.000 0.331 61 F C 1.389 177.062 175.800 -0.213 0.000 1.167 61 F CA -0.649 57.270 58.000 -0.134 0.000 1.262 61 F CB 0.388 39.316 39.000 -0.120 0.000 1.196 61 F HN 0.615 nan 8.300 nan 0.000 0.583 62 C N 2.305 121.569 119.300 -0.060 0.000 2.642 62 C HA 0.412 4.872 4.460 -0.000 0.000 0.420 62 C C 1.401 176.151 174.990 -0.399 0.000 1.349 62 C CA 0.833 59.645 59.018 -0.344 0.000 1.821 62 C CB -1.052 26.364 27.740 -0.539 0.000 2.637 62 C HN 1.171 nan 8.230 nan 0.000 0.605 63 G N 3.885 112.385 108.800 -0.500 0.000 2.199 63 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.254 63 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.254 63 G C 0.326 175.115 174.900 -0.185 0.000 0.982 63 G CA 0.329 45.164 45.100 -0.441 0.000 0.632 63 G HN 1.750 nan 8.290 nan 0.000 0.529 64 A N -0.229 122.511 122.820 -0.133 0.000 2.366 64 A HA 0.702 5.022 4.320 -0.000 0.000 0.249 64 A C 0.360 177.958 177.584 0.024 0.000 1.084 64 A CA 0.203 52.231 52.037 -0.014 0.000 0.794 64 A CB 0.676 19.651 19.000 -0.043 0.000 1.034 64 A HN 1.420 nan 8.150 nan 0.000 0.491 65 L N 2.435 123.698 121.223 0.066 0.000 2.319 65 L HA 0.520 4.860 4.340 -0.000 0.000 0.280 65 L C 0.119 176.989 176.870 -0.000 0.000 1.099 65 L CA 0.290 55.203 54.840 0.121 0.000 0.828 65 L CB 0.867 42.962 42.059 0.061 0.000 1.150 65 L HN 0.754 nan 8.230 nan 0.000 0.442 66 V N 3.598 123.520 119.914 0.013 0.000 3.155 66 V HA 0.775 4.895 4.120 -0.000 0.000 0.313 66 V C -0.385 175.681 176.094 -0.047 0.000 1.162 66 V CA -0.845 61.425 62.300 -0.049 0.000 1.048 66 V CB 1.957 33.743 31.823 -0.061 0.000 1.092 66 V HN 0.985 nan 8.190 nan 0.000 0.447 67 M N 0.375 119.920 119.600 -0.092 0.000 2.664 67 M HA 0.746 5.226 4.480 -0.000 0.000 0.279 67 M C -1.571 174.676 176.300 -0.088 0.000 1.275 67 M CA -0.852 54.391 55.300 -0.095 0.000 0.829 67 M CB 2.685 35.199 32.600 -0.143 0.000 1.727 67 M HN 0.627 nan 8.290 nan 0.000 0.459 68 K N 1.397 121.752 120.400 -0.076 0.000 2.371 68 K HA 0.712 5.032 4.320 -0.000 0.000 0.251 68 K C -1.521 175.045 176.600 -0.056 0.000 0.934 68 K CA -0.582 55.670 56.287 -0.059 0.000 0.798 68 K CB 2.956 35.429 32.500 -0.046 0.000 1.204 68 K HN 0.659 nan 8.250 nan 0.000 0.427 69 I N 2.740 123.289 120.570 -0.035 0.000 2.354 69 I HA 0.188 4.358 4.170 -0.000 0.000 0.286 69 I C 1.046 177.167 176.117 0.007 0.000 1.007 69 I CA -0.020 61.275 61.300 -0.008 0.000 1.167 69 I CB 1.029 39.026 38.000 -0.004 0.000 1.320 69 I HN 0.996 nan 8.210 nan 0.000 0.458 70 G N 6.431 115.235 108.800 0.007 0.000 2.690 70 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.334 70 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.334 70 G C 0.731 175.630 174.900 -0.003 0.000 1.250 70 G CA 0.505 45.608 45.100 0.006 0.000 0.994 70 G HN 0.641 nan 8.290 nan 0.000 0.549 71 N N 1.879 120.580 118.700 0.002 0.000 2.251 71 N HA 0.246 4.986 4.740 -0.000 0.000 0.217 71 N C 1.049 176.557 175.510 -0.004 0.000 1.124 71 N CA 0.854 53.902 53.050 -0.003 0.000 0.843 71 N CB 0.286 38.772 38.487 -0.000 0.000 1.024 71 N HN 0.832 nan 8.380 nan 0.000 0.501 72 S N -0.906 114.792 115.700 -0.004 0.000 2.589 72 S HA 0.399 4.869 4.470 -0.000 0.000 0.265 72 S C 1.021 175.614 174.600 -0.013 0.000 1.342 72 S CA -0.617 57.580 58.200 -0.005 0.000 1.005 72 S CB 1.144 64.342 63.200 -0.003 0.000 0.909 72 S HN 0.159 nan 8.310 nan 0.000 0.555 73 G N 0.702 109.495 108.800 -0.011 0.000 2.667 73 G HA2 0.421 4.381 3.960 -0.000 0.000 0.250 73 G HA3 0.421 4.381 3.960 -0.000 0.000 0.250 73 G C 0.318 175.199 174.900 -0.031 0.000 1.212 73 G CA -0.226 44.862 45.100 -0.020 0.000 0.874 73 G HN 1.168 nan 8.290 nan 0.000 0.561 74 T N -1.651 112.875 114.554 -0.047 0.000 2.946 74 T HA 0.364 4.714 4.350 -0.000 0.000 0.311 74 T C 0.153 174.817 174.700 -0.060 0.000 1.063 74 T CA 0.031 62.095 62.100 -0.061 0.000 1.139 74 T CB 0.447 69.267 68.868 -0.079 0.000 0.994 74 T HN 0.310 nan 8.240 nan 0.000 0.547 75 I N 3.936 124.460 120.570 -0.077 0.000 2.466 75 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 75 I C -2.489 173.548 176.117 -0.133 0.000 1.026 75 I CA -3.073 58.176 61.300 -0.086 0.000 1.078 75 I CB 2.489 40.431 38.000 -0.096 0.000 1.249 75 I HN 0.420 nan 8.210 nan 0.000 0.429 76 P HA 0.103 nan 4.420 nan 0.000 0.271 76 P C 0.289 177.468 177.300 -0.201 0.000 1.216 76 P CA -0.080 62.931 63.100 -0.148 0.000 0.776 76 P CB 1.274 32.892 31.700 -0.135 0.000 0.881 77 V N 1.267 121.071 119.914 -0.183 0.000 2.911 77 V HA 0.028 4.148 4.120 -0.000 0.000 0.237 77 V C 0.973 176.971 176.094 -0.161 0.000 1.156 77 V CA 0.552 62.729 62.300 -0.205 0.000 1.180 77 V CB -0.888 30.831 31.823 -0.174 0.000 0.932 77 V HN 0.639 nan 8.190 nan 0.000 0.483 78 N N 0.520 119.135 118.700 -0.143 0.000 1.217 78 N HA -0.267 4.473 4.740 -0.000 0.000 0.134 78 N C 1.423 176.824 175.510 -0.180 0.000 0.831 78 N CA 2.607 55.570 53.050 -0.145 0.000 0.924 78 N CB -1.393 37.028 38.487 -0.110 0.000 1.146 78 N HN 0.547 nan 8.380 nan 0.000 0.558 79 T N -1.671 112.793 114.554 -0.151 0.000 3.035 79 T HA 0.401 4.751 4.350 -0.000 0.000 0.268 79 T C 1.026 175.662 174.700 -0.106 0.000 1.109 79 T CA 1.621 63.630 62.100 -0.153 0.000 1.119 79 T CB -0.217 68.584 68.868 -0.112 0.000 0.900 79 T HN 1.216 nan 8.240 nan 0.000 0.503 80 G N -0.001 108.744 108.800 -0.091 0.000 2.356 80 G HA2 0.415 4.375 3.960 -0.000 0.000 0.300 80 G HA3 0.415 4.375 3.960 -0.000 0.000 0.300 80 G C -2.304 172.562 174.900 -0.058 0.000 1.331 80 G CA -1.122 43.942 45.100 -0.061 0.000 0.905 80 G HN 0.370 nan 8.290 nan 0.000 0.587 81 L N -0.278 120.925 121.223 -0.033 0.000 2.408 81 L HA 0.665 5.005 4.340 -0.000 0.000 0.268 81 L C -1.293 175.675 176.870 0.163 0.000 0.986 81 L CA -0.737 54.099 54.840 -0.007 0.000 0.820 81 L CB 2.462 44.371 42.059 -0.250 0.000 1.303 81 L HN 0.530 nan 8.230 nan 0.000 0.411 82 F N 3.762 123.764 119.950 0.087 0.000 2.347 82 F HA 0.462 4.989 4.527 -0.000 0.000 0.366 82 F C 0.483 176.370 175.800 0.144 0.000 1.107 82 F CA -0.595 57.461 58.000 0.094 0.000 1.058 82 F CB 0.413 39.450 39.000 0.062 0.000 1.236 82 F HN 0.465 nan 8.300 nan 0.000 0.456 83 R N 3.493 123.796 120.500 -0.327 0.000 3.127 83 R HA -0.275 4.065 4.340 -0.000 0.000 0.247 83 R C -1.343 174.993 176.300 0.060 0.000 0.896 83 R CA 0.696 56.666 56.100 -0.217 0.000 0.624 83 R CB -1.510 28.527 30.300 -0.438 0.000 1.154 83 R HN 0.698 nan 8.270 nan 0.000 0.474 84 W N 1.429 122.703 121.300 -0.042 0.000 2.496 84 W HA 0.527 5.187 4.660 -0.000 0.000 0.327 84 W C -0.573 175.970 176.519 0.041 0.000 1.086 84 W CA -0.636 56.711 57.345 0.003 0.000 1.222 84 W CB 1.192 30.652 29.460 -0.000 0.000 1.304 84 W HN -0.007 nan 8.180 nan 0.000 0.547 85 V N 6.026 125.558 119.914 -0.636 0.000 2.540 85 V HA 0.674 4.794 4.120 -0.000 0.000 0.302 85 V C 0.431 175.722 176.094 -1.338 0.000 1.035 85 V CA -1.085 60.854 62.300 -0.601 0.000 0.873 85 V CB 0.819 32.470 31.823 -0.287 0.000 0.992 85 V HN 0.792 nan 8.190 nan 0.000 0.428 86 A N 6.236 128.365 122.820 -1.153 0.000 2.346 86 A HA 0.718 5.038 4.320 -0.000 0.000 0.252 86 A C -2.302 175.002 177.584 -0.467 0.000 1.089 86 A CA -1.070 50.330 52.037 -1.061 0.000 0.797 86 A CB -0.353 18.149 19.000 -0.829 0.000 1.047 86 A HN 0.712 nan 8.150 nan 0.000 0.494 87 P HA 0.085 nan 4.420 nan 0.000 0.269 87 P C -0.160 177.090 177.300 -0.084 0.000 1.209 87 P CA -0.308 62.707 63.100 -0.141 0.000 0.776 87 P CB 0.233 31.889 31.700 -0.074 0.000 0.876 88 N N 3.277 121.942 118.700 -0.058 0.000 2.073 88 N HA -0.176 4.564 4.740 -0.000 0.000 0.276 88 N C 0.551 176.055 175.510 -0.009 0.000 1.253 88 N CA 1.155 54.190 53.050 -0.025 0.000 0.815 88 N CB -0.271 38.201 38.487 -0.024 0.000 1.051 88 N HN 0.385 nan 8.380 nan 0.000 0.477 89 N N -0.525 118.181 118.700 0.011 0.000 2.936 89 N HA -0.194 4.546 4.740 -0.000 0.000 0.236 89 N C -1.110 174.418 175.510 0.030 0.000 0.930 89 N CA 0.789 53.850 53.050 0.019 0.000 0.966 89 N CB -1.306 37.185 38.487 0.007 0.000 1.090 89 N HN 0.249 nan 8.380 nan 0.000 0.592 90 V N 2.098 122.032 119.914 0.032 0.000 2.432 90 V HA 0.392 4.512 4.120 -0.000 0.000 0.275 90 V C 0.598 176.768 176.094 0.126 0.000 1.043 90 V CA 0.072 62.394 62.300 0.038 0.000 0.925 90 V CB 1.453 33.266 31.823 -0.017 0.000 0.985 90 V HN 0.287 nan 8.190 nan 0.000 0.466 91 Q N 4.128 124.005 119.800 0.129 0.000 2.633 91 Q HA 0.744 5.084 4.340 -0.000 0.000 0.289 91 Q C -0.383 175.694 176.000 0.129 0.000 0.940 91 Q CA -0.352 55.576 55.803 0.209 0.000 0.785 91 Q CB 2.303 31.129 28.738 0.146 0.000 1.467 91 Q HN 1.187 nan 8.270 nan 0.000 0.401 92 G N 0.031 108.912 108.800 0.135 0.000 2.343 92 G HA2 0.386 4.346 3.960 -0.000 0.000 0.562 92 G HA3 0.386 4.346 3.960 -0.000 0.000 0.562 92 G C -0.947 173.991 174.900 0.063 0.000 1.269 92 G CA -0.340 44.803 45.100 0.071 0.000 1.011 92 G HN 1.308 nan 8.290 nan 0.000 0.498 93 A N -0.451 122.379 122.820 0.017 0.000 2.511 93 A HA 0.560 4.880 4.320 -0.000 0.000 0.242 93 A C 0.739 178.303 177.584 -0.033 0.000 1.069 93 A CA 0.294 52.322 52.037 -0.016 0.000 0.763 93 A CB -0.212 18.764 19.000 -0.041 0.000 1.001 93 A HN 1.107 nan 8.150 nan 0.000 0.498 94 I N 2.358 122.887 120.570 -0.069 0.000 2.352 94 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 94 I C 0.153 176.158 176.117 -0.188 0.000 1.036 94 I CA 0.205 61.438 61.300 -0.113 0.000 1.336 94 I CB 1.051 38.981 38.000 -0.116 0.000 1.407 94 I HN 0.529 nan 8.210 nan 0.000 0.497 95 T N 7.471 121.939 114.554 -0.145 0.000 2.797 95 T HA 0.573 4.923 4.350 -0.000 0.000 0.279 95 T C -0.174 174.458 174.700 -0.113 0.000 0.991 95 T CA -0.519 61.496 62.100 -0.141 0.000 0.979 95 T CB 1.248 70.062 68.868 -0.091 0.000 0.943 95 T HN 0.277 nan 8.240 nan 0.000 0.444 96 L N 4.197 125.358 121.223 -0.104 0.000 2.322 96 L HA 0.713 5.053 4.340 -0.000 0.000 0.279 96 L C -0.590 176.307 176.870 0.044 0.000 1.036 96 L CA -0.870 53.955 54.840 -0.026 0.000 0.807 96 L CB 1.139 43.203 42.059 0.008 0.000 1.226 96 L HN 0.536 nan 8.230 nan 0.000 0.433 97 I N 1.253 121.875 120.570 0.088 0.000 2.722 97 I HA 0.253 4.423 4.170 -0.000 0.000 0.295 97 I C -1.050 175.221 176.117 0.256 0.000 1.161 97 I CA -0.743 60.647 61.300 0.150 0.000 1.032 97 I CB 1.997 40.050 38.000 0.088 0.000 1.244 97 I HN 0.314 nan 8.210 nan 0.000 0.421 98 Y N 4.236 124.657 120.300 0.202 0.000 2.442 98 Y HA 0.183 4.733 4.550 -0.000 0.000 0.330 98 Y C 0.471 176.500 175.900 0.215 0.000 1.129 98 Y CA 0.093 58.326 58.100 0.221 0.000 1.365 98 Y CB 0.509 39.086 38.460 0.196 0.000 1.233 98 Y HN 0.548 nan 8.280 nan 0.000 0.529 99 N N 5.021 123.560 118.700 -0.268 0.000 2.402 99 N HA 0.144 4.884 4.740 -0.000 0.000 0.252 99 N C -1.436 173.859 175.510 -0.358 0.000 1.118 99 N CA 0.183 53.103 53.050 -0.217 0.000 0.945 99 N CB 0.084 38.444 38.487 -0.211 0.000 1.147 99 N HN 0.726 nan 8.380 nan 0.000 0.495 100 D N 1.178 121.457 120.400 -0.201 0.000 2.664 100 D HA 0.344 4.984 4.640 -0.000 0.000 0.292 100 D C -1.112 175.134 176.300 -0.091 0.000 1.214 100 D CA -0.472 53.339 54.000 -0.316 0.000 0.932 100 D CB 1.649 42.017 40.800 -0.720 0.000 1.420 100 D HN 0.056 nan 8.370 nan 0.000 0.471 101 V N 2.336 122.207 119.914 -0.071 0.000 2.530 101 V HA 0.325 4.445 4.120 -0.000 0.000 0.282 101 V C -1.925 174.276 176.094 0.179 0.000 1.048 101 V CA -1.223 61.106 62.300 0.048 0.000 0.997 101 V CB 1.052 32.893 31.823 0.031 0.000 0.987 101 V HN 0.461 nan 8.190 nan 0.000 0.477 102 P HA 0.128 nan 4.420 nan 0.000 0.265 102 P C 1.001 178.409 177.300 0.180 0.000 1.187 102 P CA 1.490 64.719 63.100 0.214 0.000 0.766 102 P CB 0.460 32.224 31.700 0.106 0.000 0.820 103 G N 2.168 111.086 108.800 0.196 0.000 2.184 103 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 103 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 103 G C 0.706 175.712 174.900 0.176 0.000 0.975 103 G CA 0.713 45.905 45.100 0.152 0.000 0.642 103 G HN 0.707 nan 8.290 nan 0.000 0.536 104 T N -3.319 111.371 114.554 0.226 0.000 3.129 104 T HA 0.420 4.770 4.350 -0.000 0.000 0.267 104 T C 1.438 176.206 174.700 0.114 0.000 1.018 104 T CA 0.533 62.712 62.100 0.133 0.000 0.903 104 T CB -0.050 68.860 68.868 0.068 0.000 1.067 104 T HN 0.251 nan 8.240 nan 0.000 0.549 105 Y N 1.737 122.086 120.300 0.080 0.000 2.516 105 Y HA 0.305 4.855 4.550 -0.000 0.000 0.291 105 Y C 2.550 178.483 175.900 0.054 0.000 1.131 105 Y CA 0.362 58.513 58.100 0.086 0.000 1.281 105 Y CB -0.493 38.011 38.460 0.073 0.000 1.013 105 Y HN 0.432 nan 8.280 nan 0.000 0.554 106 G N 0.745 109.649 108.800 0.174 0.000 2.448 106 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 106 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 106 G C 1.377 176.315 174.900 0.064 0.000 1.127 106 G CA 1.171 46.333 45.100 0.103 0.000 0.766 106 G HN 0.485 nan 8.290 nan 0.000 0.552 107 N N 0.460 119.194 118.700 0.058 0.000 2.322 107 N HA 0.038 4.778 4.740 -0.000 0.000 0.194 107 N C -0.062 175.455 175.510 0.011 0.000 1.126 107 N CA -0.371 52.697 53.050 0.030 0.000 0.845 107 N CB -0.323 38.183 38.487 0.031 0.000 0.976 107 N HN 0.039 nan 8.380 nan 0.000 0.475 108 N N 0.653 119.361 118.700 0.013 0.000 2.467 108 N HA 0.255 4.995 4.740 -0.000 0.000 0.262 108 N C -0.205 175.262 175.510 -0.073 0.000 1.234 108 N CA -0.123 52.907 53.050 -0.034 0.000 0.952 108 N CB 1.229 39.678 38.487 -0.064 0.000 1.158 108 N HN 0.421 nan 8.380 nan 0.000 0.463 109 S N -1.588 114.040 115.700 -0.120 0.000 2.579 109 S HA 0.837 5.307 4.470 -0.000 0.000 0.272 109 S C 0.172 174.677 174.600 -0.159 0.000 1.141 109 S CA -0.106 58.029 58.200 -0.108 0.000 0.843 109 S CB 1.524 64.687 63.200 -0.062 0.000 1.122 109 S HN 0.968 nan 8.310 nan 0.000 0.468 110 G N 0.921 109.644 108.800 -0.127 0.000 2.642 110 G HA2 0.333 4.293 3.960 -0.000 0.000 0.231 110 G HA3 0.333 4.293 3.960 -0.000 0.000 0.231 110 G C -0.147 174.603 174.900 -0.251 0.000 1.338 110 G CA 0.311 45.335 45.100 -0.127 0.000 0.883 110 G HN 2.688 nan 8.290 nan 0.000 0.570 111 S N -2.021 113.499 115.700 -0.299 0.000 2.622 111 S HA 0.643 5.113 4.470 -0.000 0.000 0.275 111 S C -1.338 173.074 174.600 -0.313 0.000 1.112 111 S CA -0.603 57.385 58.200 -0.355 0.000 0.837 111 S CB 1.233 64.354 63.200 -0.131 0.000 1.082 111 S HN 1.650 nan 8.310 nan 0.000 0.456 112 F N 1.331 121.323 119.950 0.069 0.000 2.469 112 F HA 0.765 5.292 4.527 -0.000 0.000 0.332 112 F C 0.816 176.652 175.800 0.059 0.000 1.103 112 F CA -1.009 57.028 58.000 0.061 0.000 0.979 112 F CB 2.066 41.117 39.000 0.085 0.000 1.137 112 F HN 0.700 nan 8.300 nan 0.000 0.463 113 S N 2.244 118.084 115.700 0.233 0.000 2.475 113 S HA 0.737 5.207 4.470 -0.000 0.000 0.281 113 S C -0.947 173.718 174.600 0.109 0.000 1.198 113 S CA -0.396 57.874 58.200 0.117 0.000 1.063 113 S CB 0.279 63.513 63.200 0.056 0.000 0.972 113 S HN 0.395 nan 8.310 nan 0.000 0.486 114 V N 6.202 126.181 119.914 0.108 0.000 2.656 114 V HA 0.524 4.644 4.120 -0.000 0.000 0.307 114 V C -0.406 175.756 176.094 0.113 0.000 1.051 114 V CA -1.099 61.301 62.300 0.167 0.000 0.893 114 V CB 2.079 34.101 31.823 0.330 0.000 0.999 114 V HN 0.820 nan 8.190 nan 0.000 0.426 115 N N 4.062 122.830 118.700 0.112 0.000 2.372 115 N HA 0.689 5.429 4.740 -0.000 0.000 0.291 115 N C -1.207 174.413 175.510 0.182 0.000 1.024 115 N CA -0.314 52.801 53.050 0.107 0.000 0.873 115 N CB 2.630 41.147 38.487 0.049 0.000 1.206 115 N HN 0.558 nan 8.380 nan 0.000 0.486 116 I N 0.626 121.349 120.570 0.255 0.000 2.498 116 I HA 0.512 4.682 4.170 -0.000 0.000 0.290 116 I C 0.388 176.606 176.117 0.167 0.000 1.032 116 I CA -0.827 60.595 61.300 0.203 0.000 1.073 116 I CB 2.331 40.461 38.000 0.216 0.000 1.251 116 I HN 0.392 nan 8.210 nan 0.000 0.426 117 G N 4.295 113.164 108.800 0.115 0.000 2.619 117 G HA2 0.557 4.517 3.960 -0.000 0.000 0.296 117 G HA3 0.557 4.517 3.960 -0.000 0.000 0.296 117 G C -1.380 173.565 174.900 0.076 0.000 1.334 117 G CA -0.731 44.423 45.100 0.090 0.000 0.934 117 G HN 0.440 nan 8.290 nan 0.000 0.476 118 K N 1.157 121.591 120.400 0.058 0.000 2.172 118 K HA 0.315 4.635 4.320 -0.000 0.000 0.276 118 K C -0.749 175.859 176.600 0.014 0.000 1.013 118 K CA -0.601 55.708 56.287 0.038 0.000 0.913 118 K CB 1.362 33.871 32.500 0.015 0.000 1.055 118 K HN 0.425 nan 8.250 nan 0.000 0.461 119 D N 1.852 122.253 120.400 0.000 0.000 2.432 119 D HA 0.086 4.726 4.640 -0.000 0.000 0.258 119 D C 0.120 176.404 176.300 -0.026 0.000 1.146 119 D CA -0.401 53.583 54.000 -0.026 0.000 1.015 119 D CB 0.838 41.602 40.800 -0.059 0.000 1.107 119 D HN 0.323 nan 8.370 nan 0.000 0.529 120 Q N -0.047 119.736 119.800 -0.029 0.000 2.395 120 Q HA 0.302 4.642 4.340 -0.000 0.000 0.271 120 Q C -0.042 175.939 176.000 -0.030 0.000 1.026 120 Q CA 0.357 56.145 55.803 -0.025 0.000 0.900 120 Q CB 0.751 29.477 28.738 -0.021 0.000 1.266 120 Q HN 0.483 nan 8.270 nan 0.000 0.430 121 S N 0.000 115.682 115.700 -0.030 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 -0.033 0.000 1.107 121 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517