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 1uyz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVIATIQAED HSQQSGTQQE TTTDTGGGKN VGYIDAGDWL SYAGTPVNIP DATA SEQUENCE SSGSYLIEYR VASQNGGGSL TFEEAGGAPV HGTIAIPATG GWQTWTTIQH DATA SEQUENCE TVNLSAGSHQ FGIKANAGGW NLNWIRINKT H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 V N 5.658 125.559 119.914 -0.021 0.000 2.508 2 V HA 0.156 4.276 4.120 -0.000 0.000 0.281 2 V C 1.184 177.277 176.094 -0.002 0.000 1.041 2 V CA -0.216 62.068 62.300 -0.027 0.000 1.016 2 V CB 0.876 32.662 31.823 -0.061 0.000 0.984 2 V HN 0.730 nan 8.190 nan 0.000 0.478 3 I N 3.284 123.865 120.570 0.018 0.000 2.429 3 I HA 0.251 4.421 4.170 -0.000 0.000 0.247 3 I C 1.013 177.137 176.117 0.011 0.000 1.099 3 I CA 1.187 62.507 61.300 0.033 0.000 1.422 3 I CB -0.329 37.704 38.000 0.054 0.000 1.112 3 I HN 0.718 nan 8.210 nan 0.000 0.430 4 A N -0.101 122.713 122.820 -0.010 0.000 2.566 4 A HA 0.624 4.944 4.320 -0.000 0.000 0.297 4 A C -0.621 176.925 177.584 -0.064 0.000 1.059 4 A CA -0.345 51.682 52.037 -0.016 0.000 0.691 4 A CB 0.998 20.021 19.000 0.038 0.000 1.282 4 A HN 0.059 nan 8.150 nan 0.000 0.401 5 T N 2.206 116.706 114.554 -0.089 0.000 2.771 5 T HA 0.609 4.959 4.350 -0.000 0.000 0.281 5 T C -0.411 174.244 174.700 -0.074 0.000 0.982 5 T CA 0.069 62.090 62.100 -0.132 0.000 0.978 5 T CB 0.378 69.092 68.868 -0.256 0.000 0.930 5 T HN 0.423 nan 8.240 nan 0.000 0.447 6 I N 3.473 124.015 120.570 -0.045 0.000 2.382 6 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 6 I C 0.135 176.271 176.117 0.032 0.000 1.002 6 I CA -1.020 60.254 61.300 -0.044 0.000 1.135 6 I CB 1.603 39.495 38.000 -0.180 0.000 1.288 6 I HN 0.317 nan 8.210 nan 0.000 0.448 7 Q N 3.969 123.815 119.800 0.077 0.000 2.311 7 Q HA 0.160 4.500 4.340 -0.000 0.000 0.272 7 Q C 1.042 177.169 176.000 0.213 0.000 1.012 7 Q CA 0.005 55.906 55.803 0.164 0.000 0.891 7 Q CB 1.449 30.257 28.738 0.116 0.000 1.201 7 Q HN 0.865 nan 8.270 nan 0.000 0.391 8 A N 3.782 126.767 122.820 0.275 0.000 1.972 8 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 8 A C 1.606 179.490 177.584 0.500 0.000 1.169 8 A CA 1.686 53.968 52.037 0.408 0.000 0.635 8 A CB -0.207 19.014 19.000 0.367 0.000 0.810 8 A HN 0.791 nan 8.150 nan 0.000 0.446 9 E N 0.138 120.512 120.200 0.290 0.000 2.418 9 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 9 E C -0.394 176.129 176.600 -0.127 0.000 1.026 9 E CA 0.953 57.431 56.400 0.129 0.000 0.862 9 E CB -0.435 29.312 29.700 0.079 0.000 0.799 9 E HN 0.441 nan 8.360 nan 0.000 0.518 10 D N 2.000 122.455 120.400 0.091 0.000 2.690 10 D HA 0.061 4.701 4.640 -0.000 0.000 0.236 10 D C -0.263 176.153 176.300 0.194 0.000 1.218 10 D CA -0.063 53.977 54.000 0.067 0.000 0.829 10 D CB -0.674 40.205 40.800 0.132 0.000 1.009 10 D HN 0.472 nan 8.370 nan 0.000 0.482 11 H N -1.838 117.374 119.070 0.238 0.000 2.707 11 H HA 0.270 4.826 4.556 -0.000 0.000 0.359 11 H C 1.339 176.666 175.328 -0.001 0.000 1.113 11 H CA -0.482 55.521 56.048 -0.074 0.000 1.422 11 H CB 0.754 30.333 29.762 -0.305 0.000 1.443 11 H HN -0.185 nan 8.280 nan 0.000 0.591 12 S N 0.797 116.576 115.700 0.132 0.000 2.478 12 S HA 0.002 4.472 4.470 -0.000 0.000 0.222 12 S C 0.609 175.303 174.600 0.158 0.000 1.008 12 S CA 0.253 58.530 58.200 0.128 0.000 0.928 12 S CB 0.089 63.355 63.200 0.110 0.000 0.781 12 S HN 0.792 nan 8.310 nan 0.000 0.518 13 Q N 0.180 120.086 119.800 0.177 0.000 2.462 13 Q HA 0.515 4.855 4.340 -0.000 0.000 0.285 13 Q C -2.033 173.937 176.000 -0.049 0.000 1.035 13 Q CA -0.799 55.094 55.803 0.149 0.000 0.799 13 Q CB 1.823 30.727 28.738 0.275 0.000 1.452 13 Q HN 0.447 nan 8.270 nan 0.000 0.404 14 Q N -0.194 119.367 119.800 -0.397 0.000 2.590 14 Q HA 0.751 5.091 4.340 -0.000 0.000 0.295 14 Q C -1.801 173.489 176.000 -1.183 0.000 0.973 14 Q CA -0.755 54.530 55.803 -0.864 0.000 0.768 14 Q CB 2.127 30.296 28.738 -0.948 0.000 1.479 14 Q HN 0.324 nan 8.270 nan 0.000 0.419 15 S N -0.635 114.249 115.700 -1.360 0.000 2.619 15 S HA 0.638 5.108 4.470 -0.000 0.000 0.280 15 S C 0.237 174.472 174.600 -0.608 0.000 1.150 15 S CA 0.307 57.890 58.200 -1.029 0.000 0.978 15 S CB 0.764 63.127 63.200 -1.395 0.000 1.041 15 S HN 1.883 nan 8.310 nan 0.000 0.485 16 G N 2.887 111.460 108.800 -0.378 0.000 2.179 16 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 16 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 16 G C 0.292 175.074 174.900 -0.197 0.000 0.977 16 G CA 0.843 45.799 45.100 -0.240 0.000 0.641 16 G HN 1.528 nan 8.290 nan 0.000 0.533 17 T N -3.144 111.274 114.554 -0.226 0.000 2.905 17 T HA 0.761 5.111 4.350 -0.000 0.000 0.283 17 T C -0.508 174.115 174.700 -0.128 0.000 1.031 17 T CA 0.213 62.222 62.100 -0.152 0.000 1.002 17 T CB 2.609 71.376 68.868 -0.168 0.000 1.200 17 T HN 0.831 nan 8.240 nan 0.000 0.560 18 Q N -0.069 119.697 119.800 -0.056 0.000 2.309 18 Q HA 0.347 4.687 4.340 -0.000 0.000 0.273 18 Q C -1.406 174.617 176.000 0.039 0.000 1.040 18 Q CA -0.661 55.101 55.803 -0.068 0.000 0.834 18 Q CB 2.191 30.770 28.738 -0.264 0.000 1.345 18 Q HN 0.761 nan 8.270 nan 0.000 0.414 19 Q N 1.989 121.816 119.800 0.046 0.000 2.299 19 Q HA 0.282 4.622 4.340 -0.000 0.000 0.246 19 Q C -0.716 175.326 176.000 0.069 0.000 0.935 19 Q CA -0.008 55.844 55.803 0.081 0.000 0.887 19 Q CB 1.262 30.045 28.738 0.075 0.000 1.223 19 Q HN 0.619 nan 8.270 nan 0.000 0.439 20 E N 0.013 120.269 120.200 0.094 0.000 2.433 20 E HA 0.386 4.736 4.350 -0.000 0.000 0.278 20 E C -1.228 175.428 176.600 0.094 0.000 0.976 20 E CA -0.879 55.574 56.400 0.089 0.000 0.793 20 E CB 1.128 30.895 29.700 0.111 0.000 1.311 20 E HN 0.298 nan 8.360 nan 0.000 0.460 21 T N 1.416 116.020 114.554 0.082 0.000 2.901 21 T HA 0.191 4.541 4.350 -0.000 0.000 0.301 21 T C -0.158 174.612 174.700 0.116 0.000 1.012 21 T CA 0.201 62.349 62.100 0.079 0.000 1.135 21 T CB 0.998 69.904 68.868 0.064 0.000 0.936 21 T HN 0.449 nan 8.240 nan 0.000 0.539 22 T N 0.992 115.606 114.554 0.100 0.000 2.895 22 T HA 0.413 4.763 4.350 -0.000 0.000 0.283 22 T C 1.274 176.033 174.700 0.099 0.000 1.014 22 T CA -0.690 61.491 62.100 0.134 0.000 1.037 22 T CB 0.890 69.756 68.868 -0.003 0.000 1.006 22 T HN 0.687 nan 8.240 nan 0.000 0.468 23 T N 0.656 115.317 114.554 0.178 0.000 3.122 23 T HA 0.204 4.554 4.350 -0.000 0.000 0.250 23 T C 0.492 175.254 174.700 0.104 0.000 1.067 23 T CA -0.448 61.735 62.100 0.138 0.000 0.966 23 T CB -0.143 68.826 68.868 0.169 0.000 1.002 23 T HN 0.547 nan 8.240 nan 0.000 0.542 24 D N 2.718 123.098 120.400 -0.033 0.000 2.378 24 D HA 0.075 4.715 4.640 -0.000 0.000 0.238 24 D C -0.005 176.246 176.300 -0.082 0.000 1.180 24 D CA 0.352 54.224 54.000 -0.212 0.000 0.895 24 D CB 0.717 40.944 40.800 -0.955 0.000 1.192 24 D HN 0.138 nan 8.370 nan 0.000 0.438 25 T N 1.832 116.374 114.554 -0.020 0.000 2.849 25 T HA 0.375 4.725 4.350 -0.000 0.000 0.289 25 T C 1.228 175.931 174.700 0.005 0.000 1.010 25 T CA 0.850 62.960 62.100 0.017 0.000 1.161 25 T CB 0.116 69.015 68.868 0.052 0.000 0.989 25 T HN 0.641 nan 8.240 nan 0.000 0.523 26 G N 2.122 110.922 108.800 0.000 0.000 2.213 26 G HA2 0.058 4.018 3.960 -0.000 0.000 0.236 26 G HA3 0.058 4.018 3.960 -0.000 0.000 0.236 26 G C 0.853 175.746 174.900 -0.011 0.000 0.991 26 G CA 0.231 45.325 45.100 -0.009 0.000 0.629 26 G HN 1.758 nan 8.290 nan 0.000 0.517 27 G N -0.324 108.467 108.800 -0.015 0.000 2.564 27 G HA2 0.345 4.305 3.960 -0.000 0.000 0.273 27 G HA3 0.345 4.305 3.960 -0.000 0.000 0.273 27 G C 1.390 176.284 174.900 -0.011 0.000 1.242 27 G CA 1.916 47.011 45.100 -0.009 0.000 0.951 27 G HN 2.776 nan 8.290 nan 0.000 0.564 28 G N -1.269 107.533 108.800 0.004 0.000 2.498 28 G HA2 0.076 4.036 3.960 -0.000 0.000 0.251 28 G HA3 0.076 4.036 3.960 -0.000 0.000 0.251 28 G C -0.032 174.881 174.900 0.021 0.000 1.170 28 G CA 1.234 46.341 45.100 0.012 0.000 0.944 28 G HN 1.518 nan 8.290 nan 0.000 0.567 29 K N 0.633 121.051 120.400 0.030 0.000 2.443 29 K HA 0.577 4.897 4.320 -0.000 0.000 0.251 29 K C -0.284 176.353 176.600 0.061 0.000 0.972 29 K CA -0.358 55.961 56.287 0.053 0.000 0.833 29 K CB 1.970 34.505 32.500 0.059 0.000 1.317 29 K HN 0.963 nan 8.250 nan 0.000 0.441 30 N N -1.701 117.064 118.700 0.109 0.000 2.381 30 N HA 0.434 5.174 4.740 -0.000 0.000 0.294 30 N C -1.203 174.418 175.510 0.186 0.000 1.216 30 N CA -0.892 52.257 53.050 0.165 0.000 0.803 30 N CB 1.414 40.082 38.487 0.301 0.000 1.372 30 N HN 0.097 nan 8.380 nan 0.000 0.500 31 V N 0.232 120.271 119.914 0.209 0.000 2.498 31 V HA 0.699 4.819 4.120 -0.000 0.000 0.279 31 V C 0.928 177.081 176.094 0.099 0.000 1.048 31 V CA 0.009 62.406 62.300 0.161 0.000 0.967 31 V CB 0.454 32.382 31.823 0.175 0.000 0.988 31 V HN 0.923 nan 8.190 nan 0.000 0.473 32 G N 1.956 110.792 108.800 0.060 0.000 3.140 32 G HA2 0.542 4.502 3.960 -0.000 0.000 0.271 32 G HA3 0.542 4.502 3.960 -0.000 0.000 0.271 32 G C -0.968 173.921 174.900 -0.019 0.000 1.370 32 G CA -0.819 44.248 45.100 -0.055 0.000 1.014 32 G HN 0.591 nan 8.290 nan 0.000 0.541 33 Y N -1.690 118.416 120.300 -0.323 0.000 3.168 33 Y HA -0.176 4.374 4.550 -0.000 0.000 0.207 33 Y C 0.524 176.257 175.900 -0.280 0.000 1.280 33 Y CA 0.157 58.084 58.100 -0.288 0.000 1.235 33 Y CB -1.944 36.382 38.460 -0.224 0.000 1.370 33 Y HN 0.319 nan 8.280 nan 0.000 0.537 34 I N 1.419 121.804 120.570 -0.309 0.000 2.331 34 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 34 I C 0.135 176.070 176.117 -0.303 0.000 0.998 34 I CA -0.166 60.893 61.300 -0.402 0.000 1.267 34 I CB 1.220 38.708 38.000 -0.854 0.000 1.386 34 I HN 0.160 nan 8.210 nan 0.000 0.476 35 D N 3.772 124.076 120.400 -0.161 0.000 2.559 35 D HA 0.551 5.191 4.640 -0.000 0.000 0.250 35 D C -0.489 175.816 176.300 0.009 0.000 1.135 35 D CA -0.647 53.320 54.000 -0.055 0.000 0.955 35 D CB 1.319 42.100 40.800 -0.031 0.000 1.442 35 D HN 0.586 nan 8.370 nan 0.000 0.471 36 A N 0.264 123.115 122.820 0.052 0.000 2.548 36 A HA 0.442 4.762 4.320 -0.000 0.000 0.247 36 A C 1.413 179.040 177.584 0.072 0.000 1.067 36 A CA 1.010 53.095 52.037 0.080 0.000 0.757 36 A CB -0.871 18.172 19.000 0.072 0.000 0.996 36 A HN 1.011 nan 8.150 nan 0.000 0.504 37 G N 2.315 111.178 108.800 0.105 0.000 2.279 37 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.223 37 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.223 37 G C 0.044 175.048 174.900 0.174 0.000 1.015 37 G CA 0.237 45.415 45.100 0.130 0.000 0.621 37 G HN 0.793 nan 8.290 nan 0.000 0.506 38 D N 1.030 121.478 120.400 0.081 0.000 2.368 38 D HA 0.537 5.177 4.640 -0.000 0.000 0.240 38 D C 0.848 177.234 176.300 0.143 0.000 1.169 38 D CA 0.918 54.907 54.000 -0.019 0.000 0.906 38 D CB 0.308 41.043 40.800 -0.107 0.000 1.187 38 D HN 0.663 nan 8.370 nan 0.000 0.435 39 W N -0.107 121.176 121.300 -0.029 0.000 3.074 39 W HA 0.578 5.237 4.660 -0.001 0.000 0.332 39 W C -2.161 174.315 176.519 -0.071 0.000 1.253 39 W CA -0.925 56.417 57.345 -0.004 0.000 1.180 39 W CB 0.447 29.913 29.460 0.009 0.000 1.445 39 W HN 0.093 nan 8.180 nan 0.000 0.573 40 L N 2.714 124.159 121.223 0.369 0.000 2.409 40 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 40 L C -0.014 176.932 176.870 0.125 0.000 0.980 40 L CA -0.584 54.312 54.840 0.093 0.000 0.826 40 L CB 1.949 44.073 42.059 0.108 0.000 1.268 40 L HN 0.449 nan 8.230 nan 0.000 0.407 41 S N 1.453 117.168 115.700 0.025 0.000 2.451 41 S HA 0.525 4.995 4.470 -0.000 0.000 0.301 41 S C -0.479 173.926 174.600 -0.325 0.000 1.116 41 S CA -0.304 57.893 58.200 -0.005 0.000 1.093 41 S CB 0.570 63.874 63.200 0.173 0.000 1.017 41 S HN 0.465 nan 8.310 nan 0.000 0.482 42 Y N 3.145 123.617 120.300 0.287 0.000 2.720 42 Y HA 0.385 4.935 4.550 -0.001 0.000 0.277 42 Y C 1.699 177.707 175.900 0.181 0.000 1.144 42 Y CA -0.204 58.051 58.100 0.259 0.000 1.221 42 Y CB -0.201 38.449 38.460 0.316 0.000 1.163 42 Y HN 0.817 nan 8.280 nan 0.000 0.537 43 A N 0.229 123.158 122.820 0.181 0.000 2.019 43 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 43 A C 2.465 180.107 177.584 0.097 0.000 1.164 43 A CA 1.733 53.835 52.037 0.108 0.000 0.644 43 A CB -0.964 18.070 19.000 0.057 0.000 0.805 43 A HN 0.585 nan 8.150 nan 0.000 0.449 44 G N -0.547 108.323 108.800 0.116 0.000 2.470 44 G HA2 0.028 3.988 3.960 -0.000 0.000 0.220 44 G HA3 0.028 3.988 3.960 -0.000 0.000 0.220 44 G C 0.894 175.855 174.900 0.101 0.000 1.121 44 G CA 1.437 46.595 45.100 0.097 0.000 0.766 44 G HN 0.789 nan 8.290 nan 0.000 0.553 45 T N -0.042 114.598 114.554 0.143 0.000 3.331 45 T HA 0.559 4.909 4.350 -0.000 0.000 0.381 45 T C -2.981 171.792 174.700 0.123 0.000 1.656 45 T CA -1.956 60.223 62.100 0.132 0.000 1.453 45 T CB 2.037 71.005 68.868 0.168 0.000 1.066 45 T HN -0.127 nan 8.240 nan 0.000 0.655 46 P HA 0.304 nan 4.420 nan 0.000 0.268 46 P C -0.490 176.832 177.300 0.036 0.000 1.205 46 P CA -0.425 62.686 63.100 0.019 0.000 0.771 46 P CB 0.726 32.417 31.700 -0.015 0.000 0.858 47 V N 3.466 123.390 119.914 0.018 0.000 2.513 47 V HA 0.283 4.403 4.120 -0.000 0.000 0.299 47 V C 0.361 176.480 176.094 0.043 0.000 1.035 47 V CA -0.712 61.634 62.300 0.076 0.000 0.889 47 V CB 1.633 33.599 31.823 0.238 0.000 0.988 47 V HN 0.558 nan 8.190 nan 0.000 0.440 48 N N 4.220 122.947 118.700 0.046 0.000 2.434 48 N HA 0.306 5.046 4.740 -0.000 0.000 0.272 48 N C -1.176 174.354 175.510 0.032 0.000 1.040 48 N CA -0.500 52.574 53.050 0.039 0.000 0.956 48 N CB 1.051 39.555 38.487 0.029 0.000 1.108 48 N HN 0.417 nan 8.380 nan 0.000 0.481 49 I N 6.465 127.057 120.570 0.036 0.000 2.312 49 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 49 I C -1.263 174.882 176.117 0.047 0.000 1.008 49 I CA -2.317 58.951 61.300 -0.052 0.000 1.226 49 I CB 1.206 39.104 38.000 -0.170 0.000 1.371 49 I HN 0.408 nan 8.210 nan 0.000 0.468 50 P HA -0.041 nan 4.420 nan 0.000 0.220 50 P C 0.103 177.476 177.300 0.121 0.000 1.152 50 P CA 0.858 64.022 63.100 0.107 0.000 0.812 50 P CB 0.486 32.256 31.700 0.117 0.000 0.792 51 S N -2.423 113.391 115.700 0.189 0.000 2.537 51 S HA 0.461 4.931 4.470 -0.000 0.000 0.270 51 S C -0.492 174.248 174.600 0.233 0.000 1.142 51 S CA -0.714 57.585 58.200 0.166 0.000 0.870 51 S CB 1.305 64.580 63.200 0.126 0.000 1.112 51 S HN -0.125 nan 8.310 nan 0.000 0.466 52 S N 1.102 116.900 115.700 0.164 0.000 2.549 52 S HA 0.740 5.210 4.470 -0.000 0.000 0.283 52 S C 0.761 175.463 174.600 0.169 0.000 1.320 52 S CA 0.536 58.840 58.200 0.174 0.000 1.058 52 S CB 0.372 63.639 63.200 0.111 0.000 0.882 52 S HN 1.585 nan 8.310 nan 0.000 0.498 53 G N 1.405 110.332 108.800 0.212 0.000 2.332 53 G HA2 0.196 4.155 3.960 -0.000 0.000 0.265 53 G HA3 0.196 4.155 3.960 -0.000 0.000 0.265 53 G C -0.868 174.101 174.900 0.115 0.000 1.329 53 G CA -0.612 44.552 45.100 0.106 0.000 0.949 53 G HN 0.696 nan 8.290 nan 0.000 0.476 54 S N -0.505 115.171 115.700 -0.039 0.000 2.523 54 S HA 0.717 5.187 4.470 -0.000 0.000 0.275 54 S C -1.087 173.316 174.600 -0.329 0.000 1.281 54 S CA -0.277 57.897 58.200 -0.043 0.000 1.050 54 S CB 0.039 63.254 63.200 0.024 0.000 0.937 54 S HN 0.486 nan 8.310 nan 0.000 0.492 55 Y N 2.818 123.100 120.300 -0.031 0.000 2.462 55 Y HA 0.536 5.086 4.550 0.000 0.000 0.346 55 Y C -0.309 175.511 175.900 -0.132 0.000 0.976 55 Y CA -0.974 57.080 58.100 -0.077 0.000 1.044 55 Y CB 1.512 39.917 38.460 -0.091 0.000 1.230 55 Y HN 0.549 nan 8.280 nan 0.000 0.455 56 L N 4.947 126.150 121.223 -0.033 0.000 2.257 56 L HA 0.527 4.867 4.340 -0.000 0.000 0.290 56 L C -1.266 175.498 176.870 -0.178 0.000 1.044 56 L CA -0.318 54.458 54.840 -0.107 0.000 0.810 56 L CB 0.101 42.105 42.059 -0.091 0.000 1.193 56 L HN 0.366 nan 8.230 nan 0.000 0.425 57 I N 4.495 124.875 120.570 -0.317 0.000 2.336 57 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 57 I C 0.076 175.916 176.117 -0.461 0.000 0.991 57 I CA -0.377 60.604 61.300 -0.532 0.000 1.227 57 I CB 1.086 38.556 38.000 -0.884 0.000 1.366 57 I HN 0.645 nan 8.210 nan 0.000 0.466 58 E N 5.587 125.490 120.200 -0.496 0.000 2.195 58 E HA 0.577 4.927 4.350 -0.000 0.000 0.271 58 E C -1.650 174.611 176.600 -0.565 0.000 0.923 58 E CA -0.609 55.608 56.400 -0.304 0.000 0.790 58 E CB 2.133 31.825 29.700 -0.013 0.000 1.155 58 E HN 0.361 nan 8.360 nan 0.000 0.402 59 Y N 0.526 120.777 120.300 -0.082 0.000 2.406 59 Y HA 0.387 4.936 4.550 -0.000 0.000 0.340 59 Y C -0.198 175.512 175.900 -0.316 0.000 0.975 59 Y CA -1.137 56.868 58.100 -0.159 0.000 1.056 59 Y CB 1.502 39.892 38.460 -0.116 0.000 1.210 59 Y HN 0.304 nan 8.280 nan 0.000 0.448 60 R N 3.006 123.209 120.500 -0.496 0.000 2.205 60 R HA 0.629 4.969 4.340 -0.000 0.000 0.342 60 R C -1.426 174.894 176.300 0.034 0.000 1.058 60 R CA -0.582 55.147 56.100 -0.618 0.000 0.904 60 R CB -0.037 29.173 30.300 -1.816 0.000 1.089 60 R HN 0.599 nan 8.270 nan 0.000 0.471 61 V N 0.685 120.742 119.914 0.239 0.000 3.001 61 V HA 1.024 5.144 4.120 -0.000 0.000 0.314 61 V C -0.748 175.363 176.094 0.029 0.000 1.099 61 V CA -0.960 61.512 62.300 0.287 0.000 0.989 61 V CB 1.990 33.870 31.823 0.095 0.000 1.040 61 V HN 0.742 nan 8.190 nan 0.000 0.434 62 A N 1.590 124.231 122.820 -0.299 0.000 2.475 62 A HA 0.937 5.257 4.320 -0.000 0.000 0.301 62 A C -0.529 176.918 177.584 -0.229 0.000 1.059 62 A CA -0.216 51.461 52.037 -0.599 0.000 0.710 62 A CB 1.965 20.071 19.000 -1.490 0.000 1.288 62 A HN 1.793 nan 8.150 nan 0.000 0.408 63 S N 0.448 115.963 115.700 -0.307 0.000 2.626 63 S HA 0.268 4.738 4.470 -0.000 0.000 0.275 63 S C 0.374 174.608 174.600 -0.611 0.000 1.175 63 S CA -0.255 57.727 58.200 -0.364 0.000 0.982 63 S CB 1.528 64.634 63.200 -0.157 0.000 1.093 63 S HN 0.836 nan 8.310 nan 0.000 0.472 64 Q N 3.104 122.216 119.800 -1.148 0.000 2.050 64 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 64 Q C 0.659 176.345 176.000 -0.523 0.000 0.980 64 Q CA 1.743 56.978 55.803 -0.947 0.000 0.840 64 Q CB 0.015 27.939 28.738 -1.357 0.000 0.898 64 Q HN 0.726 nan 8.270 nan 0.000 0.424 65 N N -1.142 117.291 118.700 -0.446 0.000 2.159 65 N HA 0.170 4.909 4.740 -0.000 0.000 0.217 65 N C 0.178 175.589 175.510 -0.165 0.000 1.223 65 N CA 0.796 53.700 53.050 -0.244 0.000 0.896 65 N CB 1.554 39.932 38.487 -0.181 0.000 1.064 65 N HN 0.326 nan 8.380 nan 0.000 0.518 66 G N 0.548 109.247 108.800 -0.168 0.000 2.697 66 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.240 66 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.240 66 G C 0.632 175.504 174.900 -0.046 0.000 1.346 66 G CA 0.111 45.150 45.100 -0.103 0.000 0.887 66 G HN 0.826 nan 8.290 nan 0.000 0.569 67 G N -2.156 106.618 108.800 -0.042 0.000 2.175 67 G HA2 0.287 4.247 3.960 -0.000 0.000 0.244 67 G HA3 0.287 4.247 3.960 -0.000 0.000 0.244 67 G C 1.529 176.440 174.900 0.019 0.000 0.982 67 G CA 1.114 46.206 45.100 -0.013 0.000 0.641 67 G HN 2.469 nan 8.290 nan 0.000 0.527 68 G N -0.255 108.561 108.800 0.028 0.000 2.504 68 G HA2 0.772 4.732 3.960 -0.000 0.000 0.288 68 G HA3 0.772 4.732 3.960 -0.000 0.000 0.288 68 G C 0.120 174.920 174.900 -0.166 0.000 1.182 68 G CA 0.826 45.972 45.100 0.076 0.000 0.894 68 G HN 1.708 nan 8.290 nan 0.000 0.521 69 S N -1.020 114.604 115.700 -0.127 0.000 2.547 69 S HA 0.696 5.166 4.470 -0.000 0.000 0.270 69 S C -1.040 173.462 174.600 -0.162 0.000 1.150 69 S CA -0.820 57.233 58.200 -0.246 0.000 0.850 69 S CB 1.610 64.737 63.200 -0.121 0.000 1.118 69 S HN 1.502 nan 8.310 nan 0.000 0.461 70 L N -1.709 119.348 121.223 -0.277 0.000 2.359 70 L HA 1.001 5.340 4.340 -0.000 0.000 0.256 70 L C -0.823 176.015 176.870 -0.053 0.000 1.026 70 L CA -0.582 54.206 54.840 -0.087 0.000 0.828 70 L CB 1.523 43.478 42.059 -0.172 0.000 1.406 70 L HN 0.656 nan 8.230 nan 0.000 0.413 71 T N 1.731 116.339 114.554 0.091 0.000 2.809 71 T HA 0.534 4.884 4.350 -0.000 0.000 0.284 71 T C -1.208 173.651 174.700 0.266 0.000 0.992 71 T CA 0.102 62.285 62.100 0.138 0.000 0.957 71 T CB 0.652 69.582 68.868 0.103 0.000 0.942 71 T HN 0.496 nan 8.240 nan 0.000 0.439 72 F N 4.812 124.865 119.950 0.172 0.000 2.410 72 F HA 0.567 5.094 4.527 -0.000 0.000 0.349 72 F C 0.407 176.310 175.800 0.171 0.000 1.117 72 F CA -0.860 57.294 58.000 0.257 0.000 1.104 72 F CB 0.528 39.759 39.000 0.386 0.000 1.122 72 F HN 0.708 nan 8.300 nan 0.000 0.483 73 E N 3.330 123.306 120.200 -0.373 0.000 2.449 73 E HA 0.340 4.690 4.350 -0.000 0.000 0.278 73 E C -1.483 174.914 176.600 -0.338 0.000 1.059 73 E CA -1.133 54.958 56.400 -0.515 0.000 0.854 73 E CB 1.095 30.656 29.700 -0.231 0.000 1.465 73 E HN 0.312 nan 8.360 nan 0.000 0.462 74 E N 0.304 120.337 120.200 -0.278 0.000 2.366 74 E HA 0.381 4.731 4.350 -0.000 0.000 0.266 74 E C -0.255 176.312 176.600 -0.054 0.000 1.051 74 E CA -0.229 56.156 56.400 -0.025 0.000 0.884 74 E CB 1.340 31.031 29.700 -0.016 0.000 1.006 74 E HN 0.583 nan 8.360 nan 0.000 0.417 75 A N 1.058 123.870 122.820 -0.013 0.000 2.531 75 A HA 0.377 4.697 4.320 -0.000 0.000 0.236 75 A C 1.321 178.828 177.584 -0.129 0.000 1.062 75 A CA 0.918 52.920 52.037 -0.059 0.000 0.760 75 A CB -0.287 18.703 19.000 -0.017 0.000 0.995 75 A HN 0.778 nan 8.150 nan 0.000 0.501 76 G N 0.543 109.208 108.800 -0.224 0.000 2.268 76 G HA2 0.150 4.109 3.960 -0.000 0.000 0.240 76 G HA3 0.150 4.109 3.960 -0.000 0.000 0.240 76 G C 1.598 176.379 174.900 -0.198 0.000 1.010 76 G CA 1.022 45.988 45.100 -0.223 0.000 0.618 76 G HN 2.817 nan 8.290 nan 0.000 0.516 77 G N -1.251 107.449 108.800 -0.167 0.000 2.211 77 G HA2 0.444 4.404 3.960 -0.000 0.000 0.201 77 G HA3 0.444 4.404 3.960 -0.000 0.000 0.201 77 G C 0.394 175.225 174.900 -0.114 0.000 0.997 77 G CA 1.072 46.088 45.100 -0.140 0.000 0.652 77 G HN 2.480 nan 8.290 nan 0.000 0.500 78 A N 0.350 123.105 122.820 -0.110 0.000 2.517 78 A HA 0.847 5.166 4.320 -0.000 0.000 0.297 78 A C -2.748 174.792 177.584 -0.074 0.000 1.050 78 A CA -0.824 51.160 52.037 -0.090 0.000 0.694 78 A CB 1.834 20.799 19.000 -0.059 0.000 1.277 78 A HN 0.307 nan 8.150 nan 0.000 0.400 79 P HA 0.390 nan 4.420 nan 0.000 0.274 79 P C -0.350 176.801 177.300 -0.248 0.000 1.231 79 P CA -0.164 62.897 63.100 -0.065 0.000 0.790 79 P CB 0.846 32.581 31.700 0.058 0.000 0.951 80 V N 3.461 123.277 119.914 -0.164 0.000 2.583 80 V HA 0.036 4.155 4.120 -0.000 0.000 0.287 80 V C 1.550 177.584 176.094 -0.101 0.000 1.051 80 V CA 0.030 62.214 62.300 -0.194 0.000 1.010 80 V CB 0.267 32.063 31.823 -0.045 0.000 0.988 80 V HN 0.629 nan 8.190 nan 0.000 0.478 81 H N 2.885 122.022 119.070 0.111 0.000 2.476 81 H HA 0.411 4.967 4.556 -0.000 0.000 0.292 81 H C 0.896 176.371 175.328 0.245 0.000 1.019 81 H CA 0.913 57.065 56.048 0.174 0.000 1.330 81 H CB 0.833 30.710 29.762 0.192 0.000 1.451 81 H HN 0.758 nan 8.280 nan 0.000 0.535 82 G N -0.043 109.006 108.800 0.414 0.000 2.368 82 G HA2 0.387 4.347 3.960 -0.000 0.000 0.293 82 G HA3 0.387 4.347 3.960 -0.000 0.000 0.293 82 G C -1.041 174.066 174.900 0.345 0.000 1.467 82 G CA -0.275 45.076 45.100 0.418 0.000 0.804 82 G HN 0.290 nan 8.290 nan 0.000 0.535 83 T N -1.915 112.728 114.554 0.149 0.000 2.916 83 T HA 0.830 5.179 4.350 -0.000 0.000 0.292 83 T C -0.634 173.857 174.700 -0.348 0.000 1.055 83 T CA -0.812 61.251 62.100 -0.063 0.000 1.009 83 T CB 2.174 71.021 68.868 -0.034 0.000 1.118 83 T HN 1.234 nan 8.240 nan 0.000 0.497 84 I N 0.616 120.926 120.570 -0.432 0.000 2.775 84 I HA 0.644 4.814 4.170 -0.000 0.000 0.295 84 I C -0.877 174.998 176.117 -0.404 0.000 1.287 84 I CA -1.167 59.827 61.300 -0.512 0.000 1.029 84 I CB 1.850 39.373 38.000 -0.795 0.000 1.282 84 I HN 1.092 nan 8.210 nan 0.000 0.426 85 A N 7.332 129.970 122.820 -0.304 0.000 2.363 85 A HA 0.688 5.008 4.320 -0.000 0.000 0.270 85 A C -0.767 176.622 177.584 -0.324 0.000 1.121 85 A CA -0.227 51.649 52.037 -0.268 0.000 0.800 85 A CB 0.284 19.180 19.000 -0.173 0.000 1.052 85 A HN 0.571 nan 8.150 nan 0.000 0.493 86 I N 4.623 124.969 120.570 -0.373 0.000 2.330 86 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 86 I C -1.881 174.101 176.117 -0.226 0.000 1.001 86 I CA -1.752 59.319 61.300 -0.381 0.000 1.193 86 I CB 1.769 39.379 38.000 -0.651 0.000 1.345 86 I HN 0.507 nan 8.210 nan 0.000 0.461 87 P HA 0.254 nan 4.420 nan 0.000 0.276 87 P C -0.593 176.626 177.300 -0.134 0.000 1.252 87 P CA -0.529 62.492 63.100 -0.132 0.000 0.802 87 P CB 0.891 32.526 31.700 -0.110 0.000 1.035 88 A N 1.257 123.999 122.820 -0.131 0.000 2.511 88 A HA 0.298 4.617 4.320 -0.000 0.000 0.242 88 A C 1.281 178.773 177.584 -0.155 0.000 1.069 88 A CA 0.580 52.521 52.037 -0.160 0.000 0.763 88 A CB -0.658 18.252 19.000 -0.150 0.000 1.001 88 A HN 0.674 nan 8.150 nan 0.000 0.498 89 T N -1.087 113.352 114.554 -0.193 0.000 3.010 89 T HA 0.468 4.818 4.350 -0.000 0.000 0.257 89 T C 1.198 175.796 174.700 -0.170 0.000 1.020 89 T CA 0.958 62.956 62.100 -0.170 0.000 0.938 89 T CB 0.284 69.032 68.868 -0.200 0.000 1.049 89 T HN 2.367 nan 8.240 nan 0.000 0.522 90 G N -0.084 108.596 108.800 -0.201 0.000 2.195 90 G HA2 0.294 4.254 3.960 -0.000 0.000 0.224 90 G HA3 0.294 4.254 3.960 -0.000 0.000 0.224 90 G C 0.487 175.254 174.900 -0.221 0.000 0.990 90 G CA -0.356 44.637 45.100 -0.179 0.000 0.639 90 G HN 1.651 nan 8.290 nan 0.000 0.514 91 G N -2.602 106.011 108.800 -0.311 0.000 2.328 91 G HA2 0.374 4.334 3.960 -0.000 0.000 0.299 91 G HA3 0.374 4.334 3.960 -0.000 0.000 0.299 91 G C 0.159 174.831 174.900 -0.381 0.000 1.435 91 G CA 0.162 45.049 45.100 -0.354 0.000 0.865 91 G HN 0.419 nan 8.290 nan 0.000 0.601 92 W N -0.449 120.726 121.300 -0.209 0.000 2.465 92 W HA 0.089 4.749 4.660 -0.000 0.000 0.268 92 W C 1.894 178.185 176.519 -0.379 0.000 1.242 92 W CA 0.730 57.917 57.345 -0.263 0.000 1.248 92 W CB 0.410 29.770 29.460 -0.166 0.000 1.118 92 W HN 0.301 nan 8.180 nan 0.000 0.587 93 Q N -0.381 119.364 119.800 -0.092 0.000 2.129 93 Q HA 0.157 4.497 4.340 -0.000 0.000 0.274 93 Q C -0.499 175.374 176.000 -0.213 0.000 0.854 93 Q CA 0.326 56.071 55.803 -0.096 0.000 1.123 93 Q CB 0.913 29.803 28.738 0.253 0.000 1.226 93 Q HN -0.112 nan 8.270 nan 0.000 0.454 94 T N 0.827 115.126 114.554 -0.425 0.000 2.770 94 T HA 0.386 4.736 4.350 -0.000 0.000 0.297 94 T C -0.659 173.812 174.700 -0.382 0.000 0.997 94 T CA -0.317 61.639 62.100 -0.240 0.000 0.949 94 T CB 0.376 69.147 68.868 -0.163 0.000 0.941 94 T HN 0.105 nan 8.240 nan 0.000 0.457 95 W N 1.737 123.042 121.300 0.009 0.000 2.496 95 W HA 0.643 5.303 4.660 0.000 0.000 0.327 95 W C 0.645 177.150 176.519 -0.024 0.000 1.086 95 W CA -0.466 56.874 57.345 -0.009 0.000 1.222 95 W CB 1.669 31.126 29.460 -0.005 0.000 1.304 95 W HN 0.432 nan 8.180 nan 0.000 0.547 96 T N 0.759 115.423 114.554 0.183 0.000 2.843 96 T HA 0.525 4.875 4.350 -0.000 0.000 0.302 96 T C -1.034 173.697 174.700 0.052 0.000 1.232 96 T CA -0.529 61.627 62.100 0.093 0.000 1.009 96 T CB 1.211 70.094 68.868 0.026 0.000 1.254 96 T HN 0.198 nan 8.240 nan 0.000 0.504 97 T N 3.439 118.011 114.554 0.029 0.000 2.758 97 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 97 T C 0.070 174.781 174.700 0.018 0.000 0.981 97 T CA -0.498 61.599 62.100 -0.005 0.000 0.965 97 T CB -0.020 68.876 68.868 0.047 0.000 0.927 97 T HN 0.605 nan 8.240 nan 0.000 0.448 98 I N 1.093 121.680 120.570 0.028 0.000 2.863 98 I HA 0.848 5.018 4.170 -0.000 0.000 0.311 98 I C -0.706 175.484 176.117 0.121 0.000 1.026 98 I CA -1.123 60.205 61.300 0.047 0.000 1.077 98 I CB 1.927 39.925 38.000 -0.003 0.000 1.262 98 I HN 0.447 nan 8.210 nan 0.000 0.461 99 Q N 2.739 122.614 119.800 0.126 0.000 2.522 99 Q HA 0.505 4.845 4.340 -0.000 0.000 0.285 99 Q C -1.875 174.273 176.000 0.245 0.000 0.982 99 Q CA -0.642 55.264 55.803 0.172 0.000 0.805 99 Q CB 2.363 31.139 28.738 0.064 0.000 1.457 99 Q HN 1.007 nan 8.270 nan 0.000 0.394 100 H N -1.248 117.850 119.070 0.046 0.000 2.990 100 H HA 0.675 5.231 4.556 -0.000 0.000 0.336 100 H C -1.183 174.161 175.328 0.026 0.000 1.306 100 H CA -0.036 56.036 56.048 0.039 0.000 1.118 100 H CB 1.214 31.012 29.762 0.061 0.000 1.856 100 H HN 0.835 nan 8.280 nan 0.000 0.538 101 T N -0.532 114.011 114.554 -0.018 0.000 2.902 101 T HA 0.633 4.983 4.350 -0.000 0.000 0.283 101 T C 0.274 174.925 174.700 -0.082 0.000 1.009 101 T CA -0.222 61.826 62.100 -0.087 0.000 1.051 101 T CB 1.257 70.123 68.868 -0.005 0.000 0.999 101 T HN 0.904 nan 8.240 nan 0.000 0.474 102 V N -0.171 119.715 119.914 -0.046 0.000 3.114 102 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 102 V C -0.651 175.508 176.094 0.108 0.000 1.168 102 V CA -1.302 61.035 62.300 0.062 0.000 1.015 102 V CB 1.983 33.875 31.823 0.115 0.000 1.050 102 V HN 1.092 nan 8.190 nan 0.000 0.433 103 N N 1.775 120.552 118.700 0.128 0.000 2.472 103 N HA 0.572 5.311 4.740 -0.000 0.000 0.277 103 N C -1.394 174.178 175.510 0.104 0.000 1.081 103 N CA -0.429 52.703 53.050 0.136 0.000 0.973 103 N CB 1.163 39.722 38.487 0.120 0.000 1.105 103 N HN 0.746 nan 8.380 nan 0.000 0.470 104 L N 1.877 123.177 121.223 0.128 0.000 2.408 104 L HA 0.298 4.638 4.340 -0.000 0.000 0.268 104 L C 0.338 177.275 176.870 0.112 0.000 0.986 104 L CA -0.941 53.888 54.840 -0.018 0.000 0.820 104 L CB 2.041 43.907 42.059 -0.323 0.000 1.303 104 L HN 0.569 nan 8.230 nan 0.000 0.411 105 S N 1.424 117.232 115.700 0.179 0.000 2.580 105 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 105 S C 0.244 174.980 174.600 0.227 0.000 1.329 105 S CA -0.701 57.611 58.200 0.186 0.000 1.036 105 S CB 1.498 64.784 63.200 0.142 0.000 0.919 105 S HN 0.700 nan 8.310 nan 0.000 0.515 106 A N 2.119 125.023 122.820 0.140 0.000 2.483 106 A HA 0.657 4.977 4.320 -0.000 0.000 0.238 106 A C 1.128 178.753 177.584 0.068 0.000 1.070 106 A CA 0.353 52.456 52.037 0.110 0.000 0.770 106 A CB -0.931 18.119 19.000 0.083 0.000 1.008 106 A HN 2.372 nan 8.150 nan 0.000 0.497 107 G N -0.397 108.437 108.800 0.056 0.000 2.331 107 G HA2 0.263 4.223 3.960 -0.000 0.000 0.479 107 G HA3 0.263 4.223 3.960 -0.000 0.000 0.479 107 G C -0.051 174.837 174.900 -0.019 0.000 1.262 107 G CA -0.045 45.047 45.100 -0.012 0.000 1.029 107 G HN 1.644 nan 8.290 nan 0.000 0.487 108 S N 0.221 115.857 115.700 -0.106 0.000 2.499 108 S HA 0.594 5.064 4.470 -0.000 0.000 0.275 108 S C -0.044 174.381 174.600 -0.291 0.000 1.257 108 S CA -0.390 57.740 58.200 -0.116 0.000 1.050 108 S CB -0.068 63.075 63.200 -0.095 0.000 0.937 108 S HN 0.585 nan 8.310 nan 0.000 0.490 109 H N 3.506 122.397 119.070 -0.298 0.000 2.529 109 H HA 0.334 4.890 4.556 0.000 0.000 0.348 109 H C -0.549 174.458 175.328 -0.535 0.000 1.152 109 H CA -0.599 55.131 56.048 -0.531 0.000 1.202 109 H CB 1.508 30.636 29.762 -1.056 0.000 1.562 109 H HN 0.601 nan 8.280 nan 0.000 0.515 110 Q N 2.850 122.452 119.800 -0.329 0.000 2.413 110 Q HA 0.271 4.611 4.340 -0.000 0.000 0.258 110 Q C -0.840 175.103 176.000 -0.094 0.000 1.037 110 Q CA -0.371 55.336 55.803 -0.160 0.000 0.764 110 Q CB 1.190 29.888 28.738 -0.068 0.000 1.217 110 Q HN 0.401 nan 8.270 nan 0.000 0.490 111 F N 0.273 120.342 119.950 0.198 0.000 2.370 111 F HA 0.711 5.239 4.527 0.001 0.000 0.324 111 F C 1.179 177.135 175.800 0.261 0.000 1.116 111 F CA -0.464 57.637 58.000 0.167 0.000 1.123 111 F CB 1.368 40.509 39.000 0.236 0.000 1.238 111 F HN 0.451 nan 8.300 nan 0.000 0.536 112 G N 1.327 110.373 108.800 0.409 0.000 2.690 112 G HA2 0.694 4.653 3.960 -0.000 0.000 0.293 112 G HA3 0.694 4.653 3.960 -0.000 0.000 0.293 112 G C -1.886 173.250 174.900 0.393 0.000 1.399 112 G CA -0.675 44.646 45.100 0.368 0.000 0.890 112 G HN 0.525 nan 8.290 nan 0.000 0.485 113 I N 0.563 121.409 120.570 0.460 0.000 2.498 113 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 113 I C -0.607 175.739 176.117 0.382 0.000 1.032 113 I CA -0.971 60.609 61.300 0.468 0.000 1.073 113 I CB 2.538 40.897 38.000 0.599 0.000 1.251 113 I HN 0.337 nan 8.210 nan 0.000 0.426 114 K N 5.507 126.092 120.400 0.308 0.000 2.274 114 K HA 0.725 5.045 4.320 -0.000 0.000 0.262 114 K C -0.847 175.931 176.600 0.296 0.000 0.961 114 K CA -0.346 56.110 56.287 0.282 0.000 0.833 114 K CB 1.794 34.396 32.500 0.171 0.000 1.102 114 K HN 0.621 nan 8.250 nan 0.000 0.436 115 A N 4.397 127.405 122.820 0.313 0.000 2.309 115 A HA 0.268 4.588 4.320 -0.000 0.000 0.290 115 A C 0.042 177.770 177.584 0.241 0.000 1.206 115 A CA -0.507 51.747 52.037 0.362 0.000 0.850 115 A CB 0.059 19.235 19.000 0.294 0.000 1.118 115 A HN 0.917 nan 8.150 nan 0.000 0.523 116 N N 1.257 120.085 118.700 0.213 0.000 2.395 116 N HA 0.153 4.893 4.740 -0.000 0.000 0.175 116 N C 0.331 175.922 175.510 0.135 0.000 1.029 116 N CA 1.217 54.348 53.050 0.136 0.000 0.897 116 N CB 0.292 38.829 38.487 0.085 0.000 0.991 116 N HN 0.774 nan 8.380 nan 0.000 0.441 117 A N -0.101 122.838 122.820 0.198 0.000 2.520 117 A HA 0.684 5.004 4.320 -0.000 0.000 0.298 117 A C 0.178 177.967 177.584 0.342 0.000 1.051 117 A CA -0.510 51.642 52.037 0.193 0.000 0.690 117 A CB 1.244 20.321 19.000 0.128 0.000 1.281 117 A HN 0.120 nan 8.150 nan 0.000 0.402 118 G N -0.296 108.634 108.800 0.217 0.000 2.509 118 G HA2 0.576 4.536 3.960 -0.000 0.000 0.269 118 G HA3 0.576 4.536 3.960 -0.000 0.000 0.269 118 G C 1.024 176.082 174.900 0.262 0.000 1.416 118 G CA -0.153 45.028 45.100 0.135 0.000 1.052 118 G HN 2.415 nan 8.290 nan 0.000 0.542 119 G N -2.265 106.634 108.800 0.165 0.000 2.144 119 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 119 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 119 G C 0.121 175.284 174.900 0.438 0.000 0.988 119 G CA 0.565 45.856 45.100 0.319 0.000 0.659 119 G HN 1.351 nan 8.290 nan 0.000 0.522 120 W N -0.116 121.331 121.300 0.246 0.000 3.031 120 W HA 0.740 5.399 4.660 -0.000 0.000 0.337 120 W C -0.663 175.978 176.519 0.203 0.000 1.187 120 W CA -1.792 55.673 57.345 0.200 0.000 1.166 120 W CB 0.326 29.809 29.460 0.039 0.000 1.437 120 W HN 0.040 nan 8.180 nan 0.000 0.551 121 N N 0.697 119.607 118.700 0.351 0.000 2.404 121 N HA 0.696 5.436 4.740 -0.000 0.000 0.297 121 N C -1.763 174.050 175.510 0.504 0.000 1.163 121 N CA -0.826 52.372 53.050 0.246 0.000 0.864 121 N CB 2.354 40.971 38.487 0.216 0.000 1.247 121 N HN 0.285 nan 8.380 nan 0.000 0.510 122 L N 1.836 123.355 121.223 0.494 0.000 2.406 122 L HA 0.419 4.759 4.340 -0.000 0.000 0.272 122 L C 0.027 177.108 176.870 0.351 0.000 0.980 122 L CA -0.350 54.800 54.840 0.517 0.000 0.831 122 L CB 1.627 44.002 42.059 0.527 0.000 1.253 122 L HN 0.544 nan 8.230 nan 0.000 0.406 123 N N 4.379 123.150 118.700 0.118 0.000 2.349 123 N HA 0.163 4.903 4.740 -0.000 0.000 0.180 123 N C -0.892 174.654 175.510 0.059 0.000 1.024 123 N CA 1.088 54.039 53.050 -0.166 0.000 0.869 123 N CB 0.473 38.497 38.487 -0.772 0.000 1.022 123 N HN 0.611 nan 8.380 nan 0.000 0.433 124 W N -0.766 120.570 121.300 0.060 0.000 2.989 124 W HA 0.474 5.134 4.660 -0.000 0.000 0.344 124 W C -1.783 174.748 176.519 0.020 0.000 1.233 124 W CA -0.811 56.547 57.345 0.022 0.000 1.187 124 W CB 0.162 29.596 29.460 -0.044 0.000 1.443 124 W HN -0.322 nan 8.180 nan 0.000 0.573 125 I N 1.749 122.543 120.570 0.374 0.000 2.689 125 I HA 0.605 4.775 4.170 -0.000 0.000 0.299 125 I C -0.328 175.860 176.117 0.117 0.000 1.059 125 I CA -1.008 60.354 61.300 0.103 0.000 1.055 125 I CB 2.384 40.322 38.000 -0.102 0.000 1.243 125 I HN 0.442 nan 8.210 nan 0.000 0.425 126 R N 4.937 125.414 120.500 -0.038 0.000 2.574 126 R HA 0.719 5.059 4.340 -0.000 0.000 0.288 126 R C -1.855 174.318 176.300 -0.211 0.000 1.004 126 R CA -0.560 55.490 56.100 -0.084 0.000 0.895 126 R CB 1.616 31.908 30.300 -0.013 0.000 1.191 126 R HN 0.618 nan 8.270 nan 0.000 0.444 127 I N 3.877 124.343 120.570 -0.173 0.000 2.354 127 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 127 I C -0.444 175.647 176.117 -0.044 0.000 0.989 127 I CA -0.712 60.491 61.300 -0.162 0.000 1.188 127 I CB 1.730 39.633 38.000 -0.162 0.000 1.342 127 I HN 0.485 nan 8.210 nan 0.000 0.457 128 N N 5.894 124.597 118.700 0.005 0.000 2.240 128 N HA 0.387 5.127 4.740 -0.000 0.000 0.302 128 N C -0.979 174.594 175.510 0.104 0.000 1.106 128 N CA -0.966 52.104 53.050 0.034 0.000 0.778 128 N CB 2.442 40.908 38.487 -0.035 0.000 1.431 128 N HN 0.435 nan 8.380 nan 0.000 0.479 129 K N 0.002 120.434 120.400 0.053 0.000 2.286 129 K HA 0.090 4.410 4.320 -0.000 0.000 0.256 129 K C 1.166 177.642 176.600 -0.207 0.000 0.999 129 K CA 0.264 56.468 56.287 -0.138 0.000 0.908 129 K CB 0.569 33.023 32.500 -0.076 0.000 0.981 129 K HN 0.693 nan 8.250 nan 0.000 0.500 130 T N -2.880 111.486 114.554 -0.313 0.000 3.058 130 T HA 0.103 4.453 4.350 -0.000 0.000 0.247 130 T C 0.689 175.117 174.700 -0.453 0.000 0.987 130 T CA -0.053 61.834 62.100 -0.356 0.000 1.062 130 T CB 0.101 68.747 68.868 -0.370 0.000 1.048 130 T HN 0.446 nan 8.240 nan 0.000 0.468 131 H N 0.000 118.971 119.070 -0.165 0.000 2.539 131 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 131 H CA 0.000 55.981 56.048 -0.111 0.000 1.023 131 H CB 0.000 29.698 29.762 -0.106 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496