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 1qma_1_C DATA FIRST_RESID 2 DATA SEQUENCE GDKPIAEQIG SSFIQHYYQL FDNDRTQLGA IYIDASCLTW EGQQFQGKAA DATA SEQUENCE IVEKLSSLPF QKIQHSITAQ DHQPTPDSCI ISMVVGQLKA DEDPIMGFHQ DATA SEQUENCE MFLLKNINDA WVCTNDMFRL ALHNFG 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.903 174.900 0.004 0.000 0.946 2 G CA 0.000 45.103 45.100 0.006 0.000 0.502 3 D N -0.868 119.534 120.400 0.004 0.000 4.418 3 D HA -0.082 4.556 4.640 -0.002 0.000 0.192 3 D C 0.017 176.318 176.300 0.003 0.000 1.147 3 D CA -0.326 53.676 54.000 0.003 0.000 1.024 3 D CB -0.523 40.278 40.800 0.003 0.000 0.694 3 D HN 0.235 nan 8.370 nan 0.000 0.750 4 K N 0.991 121.391 120.400 0.001 0.000 2.586 4 K HA 0.184 4.502 4.320 -0.002 0.000 0.280 4 K C -2.161 174.436 176.600 -0.005 0.000 0.972 4 K CA -0.163 56.124 56.287 -0.001 0.000 1.040 4 K CB -0.008 32.490 32.500 -0.004 0.000 0.870 4 K HN 0.117 nan 8.250 nan 0.000 0.497 5 P HA 0.021 nan 4.420 nan 0.000 0.281 5 P C 0.745 178.030 177.300 -0.026 0.000 1.249 5 P CA -0.528 62.568 63.100 -0.006 0.000 0.810 5 P CB 0.605 32.307 31.700 0.005 0.000 1.008 6 I N 1.700 122.256 120.570 -0.024 0.000 2.163 6 I HA -0.283 3.885 4.170 -0.002 0.000 0.243 6 I C 1.595 177.650 176.117 -0.104 0.000 1.085 6 I CA 2.297 63.570 61.300 -0.046 0.000 1.347 6 I CB -1.055 36.941 38.000 -0.006 0.000 1.044 6 I HN 0.385 nan 8.210 nan 0.000 0.408 7 A N 0.509 123.280 122.820 -0.083 0.000 1.908 7 A HA -0.282 4.036 4.320 -0.002 0.000 0.218 7 A C 2.343 179.844 177.584 -0.139 0.000 1.181 7 A CA 1.923 53.893 52.037 -0.112 0.000 0.627 7 A CB -0.861 18.129 19.000 -0.015 0.000 0.818 7 A HN 0.660 nan 8.150 nan 0.000 0.445 8 E N -0.875 119.281 120.200 -0.074 0.000 2.077 8 E HA -0.286 4.062 4.350 -0.002 0.000 0.193 8 E C 2.212 178.664 176.600 -0.246 0.000 0.989 8 E CA 1.540 57.872 56.400 -0.114 0.000 0.800 8 E CB -0.097 29.618 29.700 0.025 0.000 0.746 8 E HN 0.671 nan 8.360 nan 0.000 0.452 9 Q N 0.781 120.479 119.800 -0.171 0.000 2.020 9 Q HA -0.137 4.201 4.340 -0.002 0.000 0.202 9 Q C 2.033 177.894 176.000 -0.232 0.000 0.982 9 Q CA 1.817 57.523 55.803 -0.162 0.000 0.838 9 Q CB -0.221 28.456 28.738 -0.102 0.000 0.899 9 Q HN 0.375 nan 8.270 nan 0.000 0.423 10 I N -0.139 120.245 120.570 -0.310 0.000 2.202 10 I HA -0.168 4.001 4.170 -0.002 0.000 0.242 10 I C 2.219 178.094 176.117 -0.403 0.000 1.091 10 I CA 1.072 62.110 61.300 -0.438 0.000 1.368 10 I CB -0.800 36.727 38.000 -0.789 0.000 1.058 10 I HN 0.418 nan 8.210 nan 0.000 0.410 11 G N 0.944 109.461 108.800 -0.471 0.000 2.480 11 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.216 11 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.216 11 G C 1.816 176.461 174.900 -0.425 0.000 1.200 11 G CA 1.402 46.211 45.100 -0.486 0.000 0.782 11 G HN 0.501 nan 8.290 nan 0.000 0.554 12 S N 0.447 115.760 115.700 -0.644 0.000 2.370 12 S HA -0.128 4.341 4.470 -0.002 0.000 0.226 12 S C 2.440 176.998 174.600 -0.070 0.000 1.033 12 S CA 1.907 59.970 58.200 -0.228 0.000 1.011 12 S CB -0.588 62.529 63.200 -0.139 0.000 0.852 12 S HN 0.243 nan 8.310 nan 0.000 0.457 13 S N 1.313 116.960 115.700 -0.090 0.000 2.368 13 S HA -0.003 4.465 4.470 -0.002 0.000 0.225 13 S C 1.366 175.970 174.600 0.007 0.000 1.030 13 S CA 1.337 59.517 58.200 -0.033 0.000 0.999 13 S CB -0.653 62.514 63.200 -0.055 0.000 0.844 13 S HN 0.603 nan 8.310 nan 0.000 0.459 14 F N 2.448 122.322 119.950 -0.127 0.000 2.095 14 F HA -0.151 4.375 4.527 -0.002 0.000 0.298 14 F C 1.843 177.583 175.800 -0.099 0.000 1.104 14 F CA 1.165 59.097 58.000 -0.114 0.000 1.232 14 F CB -0.316 38.556 39.000 -0.213 0.000 0.987 14 F HN 0.076 nan 8.300 nan 0.000 0.475 15 I N 0.621 121.153 120.570 -0.063 0.000 2.118 15 I HA -0.360 3.808 4.170 -0.002 0.000 0.241 15 I C 2.704 178.889 176.117 0.113 0.000 1.070 15 I CA 1.711 63.034 61.300 0.038 0.000 1.327 15 I CB -1.976 36.210 38.000 0.309 0.000 1.034 15 I HN 0.285 nan 8.210 nan 0.000 0.405 16 Q N -0.099 119.762 119.800 0.102 0.000 2.045 16 Q HA -0.316 4.022 4.340 -0.002 0.000 0.206 16 Q C 2.458 178.479 176.000 0.034 0.000 0.991 16 Q CA 2.536 58.397 55.803 0.097 0.000 0.851 16 Q CB -0.951 27.828 28.738 0.067 0.000 0.911 16 Q HN 0.775 nan 8.270 nan 0.000 0.418 17 H N -1.187 117.794 119.070 -0.149 0.000 2.290 17 H HA -0.154 4.401 4.556 -0.002 0.000 0.298 17 H C 1.844 177.007 175.328 -0.274 0.000 1.087 17 H CA 2.420 58.346 56.048 -0.202 0.000 1.291 17 H CB -1.021 28.597 29.762 -0.241 0.000 1.369 17 H HN 0.614 nan 8.280 nan 0.000 0.492 18 Y N 0.111 119.963 120.300 -0.746 0.000 2.030 18 Y HA -0.409 4.139 4.550 -0.003 0.000 0.272 18 Y C 2.013 177.572 175.900 -0.569 0.000 1.185 18 Y CA 2.493 60.098 58.100 -0.826 0.000 1.120 18 Y CB -0.905 36.860 38.460 -1.159 0.000 0.955 18 Y HN 0.319 nan 8.280 nan 0.000 0.495 19 Y N 0.067 120.273 120.300 -0.157 0.000 2.373 19 Y HA -0.184 4.365 4.550 -0.002 0.000 0.293 19 Y C 2.770 178.579 175.900 -0.151 0.000 1.129 19 Y CA 1.497 59.482 58.100 -0.192 0.000 1.226 19 Y CB -0.802 37.619 38.460 -0.066 0.000 1.000 19 Y HN 0.315 nan 8.280 nan 0.000 0.549 20 Q N -0.012 119.768 119.800 -0.034 0.000 2.046 20 Q HA -0.185 4.153 4.340 -0.002 0.000 0.200 20 Q C 1.887 177.812 176.000 -0.124 0.000 0.975 20 Q CA 1.441 57.217 55.803 -0.045 0.000 0.836 20 Q CB -0.224 28.495 28.738 -0.031 0.000 0.896 20 Q HN 0.384 nan 8.270 nan 0.000 0.428 21 L N -0.073 120.969 121.223 -0.301 0.000 1.994 21 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 21 L C 2.131 178.854 176.870 -0.245 0.000 1.071 21 L CA 1.642 56.292 54.840 -0.316 0.000 0.745 21 L CB -0.960 40.799 42.059 -0.499 0.000 0.892 21 L HN 0.292 nan 8.230 nan 0.000 0.431 22 F N 0.893 120.566 119.950 -0.462 0.000 2.063 22 F HA -0.320 4.205 4.527 -0.003 0.000 0.298 22 F C 2.324 178.070 175.800 -0.091 0.000 1.109 22 F CA 2.157 59.951 58.000 -0.343 0.000 1.212 22 F CB -0.388 38.271 39.000 -0.568 0.000 0.973 22 F HN 0.251 nan 8.300 nan 0.000 0.480 23 D N -0.702 119.837 120.400 0.231 0.000 2.264 23 D HA -0.124 4.515 4.640 -0.002 0.000 0.208 23 D C 1.721 178.085 176.300 0.107 0.000 0.966 23 D CA 0.872 54.997 54.000 0.209 0.000 0.864 23 D CB -0.340 40.572 40.800 0.187 0.000 0.933 23 D HN 0.478 nan 8.370 nan 0.000 0.499 24 N N -0.041 118.678 118.700 0.030 0.000 2.413 24 N HA -0.055 4.684 4.740 -0.002 0.000 0.193 24 N C -0.126 175.368 175.510 -0.027 0.000 1.043 24 N CA 0.464 53.516 53.050 0.004 0.000 0.910 24 N CB 0.559 39.037 38.487 -0.016 0.000 1.111 24 N HN -0.017 nan 8.380 nan 0.000 0.452 25 D N 0.064 120.416 120.400 -0.080 0.000 2.336 25 D HA 0.135 4.774 4.640 -0.002 0.000 0.248 25 D C 0.579 176.762 176.300 -0.195 0.000 1.326 25 D CA -0.324 53.607 54.000 -0.115 0.000 0.973 25 D CB 0.980 41.725 40.800 -0.093 0.000 1.255 25 D HN 0.145 nan 8.370 nan 0.000 0.558 26 R N 1.011 121.348 120.500 -0.273 0.000 2.235 26 R HA -0.052 4.287 4.340 -0.002 0.000 0.213 26 R C 1.117 177.200 176.300 -0.361 0.000 1.059 26 R CA 1.367 57.194 56.100 -0.455 0.000 0.997 26 R CB -0.567 29.276 30.300 -0.760 0.000 0.884 26 R HN 0.278 nan 8.270 nan 0.000 0.462 27 T N -2.333 112.068 114.554 -0.255 0.000 3.085 27 T HA -0.022 4.326 4.350 -0.002 0.000 0.263 27 T C 1.447 176.070 174.700 -0.128 0.000 1.127 27 T CA 0.552 62.541 62.100 -0.185 0.000 1.103 27 T CB 0.081 68.855 68.868 -0.158 0.000 0.921 27 T HN 0.362 nan 8.240 nan 0.000 0.510 28 Q N -0.099 119.624 119.800 -0.129 0.000 2.280 28 Q HA 0.419 4.757 4.340 -0.002 0.000 0.202 28 Q C 1.481 177.425 176.000 -0.093 0.000 0.903 28 Q CA -0.137 55.612 55.803 -0.090 0.000 0.948 28 Q CB -0.115 28.574 28.738 -0.082 0.000 1.058 28 Q HN 0.493 nan 8.270 nan 0.000 0.493 29 L N -1.092 120.061 121.223 -0.116 0.000 2.418 29 L HA 0.042 4.380 4.340 -0.002 0.000 0.218 29 L C 2.098 179.008 176.870 0.066 0.000 1.125 29 L CA 0.496 55.286 54.840 -0.083 0.000 0.835 29 L CB -0.089 41.901 42.059 -0.116 0.000 0.953 29 L HN 0.339 nan 8.230 nan 0.000 0.454 30 G N -0.247 108.622 108.800 0.114 0.000 2.448 30 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.219 30 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.219 30 G C 1.780 176.768 174.900 0.147 0.000 1.127 30 G CA 0.743 45.965 45.100 0.203 0.000 0.766 30 G HN 0.447 nan 8.290 nan 0.000 0.552 31 A N 1.413 124.276 122.820 0.072 0.000 1.986 31 A HA -0.111 4.208 4.320 -0.002 0.000 0.220 31 A C 2.379 179.999 177.584 0.061 0.000 1.171 31 A CA 1.605 53.679 52.037 0.062 0.000 0.640 31 A CB -0.440 18.592 19.000 0.054 0.000 0.811 31 A HN 0.879 nan 8.150 nan 0.000 0.451 32 I N -4.346 116.226 120.570 0.004 0.000 2.830 32 I HA 0.049 4.217 4.170 -0.002 0.000 0.263 32 I C 0.383 176.439 176.117 -0.102 0.000 1.230 32 I CA 0.263 61.544 61.300 -0.032 0.000 1.480 32 I CB -0.167 37.801 38.000 -0.053 0.000 1.095 32 I HN 0.183 nan 8.210 nan 0.000 0.455 33 Y N 1.960 122.364 120.300 0.173 0.000 2.453 33 Y HA 0.656 5.204 4.550 -0.003 0.000 0.326 33 Y C 0.553 176.515 175.900 0.104 0.000 1.186 33 Y CA -1.346 56.844 58.100 0.150 0.000 1.200 33 Y CB 0.979 39.522 38.460 0.139 0.000 1.247 33 Y HN 0.002 nan 8.280 nan 0.000 0.482 34 I N -2.460 118.281 120.570 0.285 0.000 3.654 34 I HA 0.481 4.650 4.170 -0.002 0.000 0.278 34 I C 0.283 176.482 176.117 0.137 0.000 1.193 34 I CA -0.880 60.519 61.300 0.165 0.000 1.087 34 I CB 1.380 39.449 38.000 0.114 0.000 1.372 34 I HN 0.450 nan 8.210 nan 0.000 0.507 35 D N 1.080 121.534 120.400 0.091 0.000 2.149 35 D HA -0.065 4.573 4.640 -0.002 0.000 0.201 35 D C 1.870 178.210 176.300 0.065 0.000 0.972 35 D CA 1.588 55.629 54.000 0.068 0.000 0.835 35 D CB 0.109 40.938 40.800 0.048 0.000 0.966 35 D HN 0.671 nan 8.370 nan 0.000 0.476 36 A N 0.915 123.777 122.820 0.070 0.000 2.238 36 A HA 0.066 4.385 4.320 -0.002 0.000 0.208 36 A C 1.159 178.794 177.584 0.085 0.000 1.177 36 A CA -0.020 52.057 52.037 0.067 0.000 0.804 36 A CB 0.018 19.054 19.000 0.060 0.000 0.823 36 A HN -0.023 nan 8.150 nan 0.000 0.482 37 S N -0.314 115.453 115.700 0.113 0.000 2.549 37 S HA 0.250 4.718 4.470 -0.002 0.000 0.286 37 S C -0.120 174.530 174.600 0.084 0.000 1.314 37 S CA 0.005 58.288 58.200 0.138 0.000 1.062 37 S CB 0.260 63.586 63.200 0.211 0.000 0.865 37 S HN 0.431 nan 8.310 nan 0.000 0.498 38 C N 4.302 123.662 119.300 0.100 0.000 2.319 38 C HA 0.584 5.043 4.460 -0.002 0.000 0.323 38 C C -0.087 174.972 174.990 0.116 0.000 1.277 38 C CA -0.815 58.258 59.018 0.091 0.000 1.517 38 C CB 0.007 27.797 27.740 0.083 0.000 2.206 38 C HN 0.800 nan 8.230 nan 0.000 0.486 39 L N 3.902 125.208 121.223 0.138 0.000 2.307 39 L HA 0.648 4.987 4.340 -0.002 0.000 0.284 39 L C 0.002 177.062 176.870 0.317 0.000 1.023 39 L CA 0.590 55.565 54.840 0.226 0.000 0.810 39 L CB 1.510 43.690 42.059 0.201 0.000 1.231 39 L HN 0.684 nan 8.230 nan 0.000 0.423 40 T N 5.462 120.195 114.554 0.299 0.000 2.788 40 T HA 0.263 4.612 4.350 -0.002 0.000 0.296 40 T C -1.251 173.707 174.700 0.430 0.000 1.009 40 T CA -0.037 62.240 62.100 0.295 0.000 0.949 40 T CB 0.387 69.348 68.868 0.155 0.000 0.946 40 T HN 0.585 nan 8.240 nan 0.000 0.453 41 W N 4.035 125.544 121.300 0.349 0.000 2.391 41 W HA 0.239 4.897 4.660 -0.003 0.000 0.312 41 W C -0.470 176.270 176.519 0.369 0.000 1.003 41 W CA -0.562 57.028 57.345 0.408 0.000 1.375 41 W CB 0.479 30.171 29.460 0.386 0.000 1.253 41 W HN 0.681 nan 8.180 nan 0.000 0.416 42 E N 2.968 123.227 120.200 0.098 0.000 2.416 42 E HA -0.204 4.145 4.350 -0.002 0.000 0.249 42 E C 1.019 177.709 176.600 0.149 0.000 1.124 42 E CA 1.613 58.073 56.400 0.099 0.000 0.732 42 E CB -1.421 28.391 29.700 0.187 0.000 1.286 42 E HN 1.025 nan 8.360 nan 0.000 0.394 43 G N -0.506 108.370 108.800 0.127 0.000 2.245 43 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.264 43 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.264 43 G C 0.274 175.232 174.900 0.097 0.000 0.985 43 G CA 0.768 45.927 45.100 0.098 0.000 0.625 43 G HN 0.361 nan 8.290 nan 0.000 0.536 44 Q N 0.360 120.252 119.800 0.153 0.000 2.243 44 Q HA 0.505 4.844 4.340 -0.002 0.000 0.252 44 Q C -0.119 175.823 176.000 -0.098 0.000 0.909 44 Q CA -0.161 55.658 55.803 0.027 0.000 0.922 44 Q CB 0.876 29.697 28.738 0.139 0.000 1.215 44 Q HN 0.526 nan 8.270 nan 0.000 0.427 45 Q N 2.596 122.166 119.800 -0.382 0.000 2.348 45 Q HA 0.390 4.729 4.340 -0.002 0.000 0.265 45 Q C -1.303 174.340 176.000 -0.596 0.000 0.998 45 Q CA -0.241 55.381 55.803 -0.301 0.000 0.831 45 Q CB 1.010 29.657 28.738 -0.152 0.000 1.251 45 Q HN 0.424 nan 8.270 nan 0.000 0.456 46 F N 1.532 121.514 119.950 0.053 0.000 2.427 46 F HA 0.276 4.801 4.527 -0.003 0.000 0.348 46 F C 0.246 176.045 175.800 -0.002 0.000 1.125 46 F CA -0.691 57.319 58.000 0.016 0.000 0.989 46 F CB 1.661 40.658 39.000 -0.005 0.000 1.165 46 F HN 0.354 nan 8.300 nan 0.000 0.442 47 Q N 2.543 122.406 119.800 0.105 0.000 2.256 47 Q HA 0.619 4.958 4.340 -0.002 0.000 0.257 47 Q C 0.040 176.078 176.000 0.063 0.000 0.936 47 Q CA -0.314 55.530 55.803 0.068 0.000 0.903 47 Q CB 1.862 30.623 28.738 0.039 0.000 1.263 47 Q HN 0.989 nan 8.270 nan 0.000 0.440 48 G N 2.913 111.740 108.800 0.045 0.000 2.721 48 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.686 48 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.686 48 G C 0.066 174.972 174.900 0.011 0.000 1.236 48 G CA 0.062 45.184 45.100 0.037 0.000 0.786 48 G HN 0.840 nan 8.290 nan 0.000 0.616 49 K N 1.020 121.436 120.400 0.027 0.000 2.032 49 K HA -0.120 4.199 4.320 -0.002 0.000 0.218 49 K C 3.009 179.605 176.600 -0.007 0.000 1.054 49 K CA 3.088 59.392 56.287 0.028 0.000 0.941 49 K CB -0.397 32.153 32.500 0.083 0.000 0.720 49 K HN 1.309 nan 8.250 nan 0.000 0.449 50 A N 0.531 123.353 122.820 0.003 0.000 1.908 50 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 50 A C 2.317 179.883 177.584 -0.030 0.000 1.181 50 A CA 2.084 54.114 52.037 -0.012 0.000 0.627 50 A CB -0.902 18.098 19.000 -0.001 0.000 0.818 50 A HN 0.549 nan 8.150 nan 0.000 0.445 51 A N -0.243 122.576 122.820 -0.003 0.000 1.930 51 A HA -0.003 4.316 4.320 -0.002 0.000 0.217 51 A C 2.087 179.622 177.584 -0.082 0.000 1.175 51 A CA 1.362 53.414 52.037 0.025 0.000 0.627 51 A CB -0.548 18.536 19.000 0.140 0.000 0.815 51 A HN 0.503 nan 8.150 nan 0.000 0.443 52 I N -0.533 119.966 120.570 -0.119 0.000 2.252 52 I HA -0.190 3.978 4.170 -0.002 0.000 0.245 52 I C 2.256 178.189 176.117 -0.306 0.000 1.102 52 I CA 1.012 62.149 61.300 -0.271 0.000 1.385 52 I CB -0.289 37.476 38.000 -0.392 0.000 1.064 52 I HN 0.135 nan 8.210 nan 0.000 0.414 53 V N 1.002 120.799 119.914 -0.195 0.000 2.427 53 V HA -0.246 3.872 4.120 -0.002 0.000 0.248 53 V C 2.532 178.497 176.094 -0.215 0.000 1.051 53 V CA 2.036 64.239 62.300 -0.162 0.000 1.048 53 V CB -0.671 31.107 31.823 -0.075 0.000 0.666 53 V HN 0.543 nan 8.190 nan 0.000 0.456 54 E N 0.831 120.908 120.200 -0.205 0.000 2.072 54 E HA -0.308 4.041 4.350 -0.002 0.000 0.191 54 E C 2.223 178.637 176.600 -0.310 0.000 0.985 54 E CA 1.641 57.917 56.400 -0.207 0.000 0.801 54 E CB -0.111 29.508 29.700 -0.135 0.000 0.750 54 E HN 0.428 nan 8.360 nan 0.000 0.452 55 K N 1.212 121.333 120.400 -0.466 0.000 2.020 55 K HA -0.137 4.181 4.320 -0.002 0.000 0.212 55 K C 2.288 178.508 176.600 -0.632 0.000 1.050 55 K CA 1.685 57.555 56.287 -0.695 0.000 0.929 55 K CB -0.708 30.997 32.500 -1.325 0.000 0.714 55 K HN 0.258 nan 8.250 nan 0.000 0.443 56 L N 0.258 121.123 121.223 -0.597 0.000 2.042 56 L HA -0.192 4.146 4.340 -0.002 0.000 0.210 56 L C 2.332 178.904 176.870 -0.496 0.000 1.076 56 L CA 1.699 56.192 54.840 -0.578 0.000 0.749 56 L CB -0.514 41.273 42.059 -0.454 0.000 0.893 56 L HN 0.185 nan 8.230 nan 0.000 0.432 57 S N -0.433 115.031 115.700 -0.393 0.000 2.402 57 S HA -0.143 4.326 4.470 -0.002 0.000 0.229 57 S C 2.070 176.470 174.600 -0.335 0.000 1.021 57 S CA 1.426 59.422 58.200 -0.340 0.000 0.974 57 S CB -0.197 62.854 63.200 -0.249 0.000 0.800 57 S HN 0.614 nan 8.310 nan 0.000 0.484 58 S N 1.096 116.609 115.700 -0.312 0.000 2.527 58 S HA 0.161 4.630 4.470 -0.002 0.000 0.222 58 S C 0.555 174.994 174.600 -0.269 0.000 0.985 58 S CA -0.208 57.839 58.200 -0.255 0.000 0.921 58 S CB -0.700 62.383 63.200 -0.196 0.000 0.772 58 S HN 0.324 nan 8.310 nan 0.000 0.529 59 L N 2.898 123.913 121.223 -0.346 0.000 2.543 59 L HA 0.192 4.531 4.340 -0.002 0.000 0.285 59 L C -1.802 174.883 176.870 -0.309 0.000 1.236 59 L CA -1.095 53.597 54.840 -0.248 0.000 0.871 59 L CB -0.210 41.761 42.059 -0.147 0.000 1.121 59 L HN 0.143 nan 8.230 nan 0.000 0.501 60 P HA 0.152 nan 4.420 nan 0.000 0.214 60 P C -1.165 176.182 177.300 0.078 0.000 1.826 60 P CA -0.080 62.998 63.100 -0.037 0.000 0.977 60 P CB -0.520 31.203 31.700 0.038 0.000 1.930 61 F N -1.782 118.179 119.950 0.019 0.000 2.599 61 F HA 0.598 5.123 4.527 -0.003 0.000 0.311 61 F C 0.852 176.657 175.800 0.009 0.000 1.076 61 F CA -1.267 56.751 58.000 0.029 0.000 0.937 61 F CB 1.251 40.286 39.000 0.059 0.000 1.282 61 F HN -0.274 nan 8.300 nan 0.000 0.460 62 Q N 0.404 120.342 119.800 0.231 0.000 2.402 62 Q HA 0.341 4.680 4.340 -0.002 0.000 0.231 62 Q C -0.682 175.456 176.000 0.229 0.000 0.888 62 Q CA 0.536 56.415 55.803 0.126 0.000 0.938 62 Q CB 0.706 29.481 28.738 0.062 0.000 1.086 62 Q HN 0.623 nan 8.270 nan 0.000 0.543 63 K N 0.235 120.814 120.400 0.298 0.000 2.482 63 K HA 0.559 4.877 4.320 -0.002 0.000 0.251 63 K C -1.661 175.020 176.600 0.135 0.000 0.936 63 K CA -0.408 56.006 56.287 0.212 0.000 0.791 63 K CB 2.652 35.216 32.500 0.106 0.000 1.213 63 K HN -0.075 nan 8.250 nan 0.000 0.428 64 I N 1.196 121.800 120.570 0.057 0.000 2.865 64 I HA 0.297 4.465 4.170 -0.002 0.000 0.302 64 I C -1.730 174.375 176.117 -0.020 0.000 1.140 64 I CA -0.292 60.908 61.300 -0.167 0.000 1.021 64 I CB 2.041 39.724 38.000 -0.529 0.000 1.233 64 I HN 0.567 nan 8.210 nan 0.000 0.427 65 Q N 5.127 124.881 119.800 -0.077 0.000 2.271 65 Q HA 0.414 4.752 4.340 -0.002 0.000 0.268 65 Q C -1.943 174.038 176.000 -0.032 0.000 1.021 65 Q CA -0.658 55.159 55.803 0.023 0.000 0.802 65 Q CB 1.656 30.402 28.738 0.013 0.000 1.282 65 Q HN 0.758 nan 8.270 nan 0.000 0.431 66 H N 0.635 119.692 119.070 -0.022 0.000 2.573 66 H HA 0.594 5.148 4.556 -0.002 0.000 0.351 66 H C -0.764 174.555 175.328 -0.016 0.000 1.163 66 H CA -0.324 55.703 56.048 -0.035 0.000 1.205 66 H CB 2.114 31.784 29.762 -0.153 0.000 1.605 66 H HN 0.518 nan 8.280 nan 0.000 0.525 67 S N 2.750 118.539 115.700 0.148 0.000 2.677 67 S HA 0.384 4.852 4.470 -0.002 0.000 0.283 67 S C -1.230 173.382 174.600 0.019 0.000 1.159 67 S CA -0.945 57.288 58.200 0.056 0.000 1.001 67 S CB 0.394 63.614 63.200 0.033 0.000 1.032 67 S HN 0.416 nan 8.310 nan 0.000 0.487 68 I N 4.995 125.546 120.570 -0.031 0.000 2.337 68 I HA 0.248 4.416 4.170 -0.002 0.000 0.291 68 I C 1.352 177.432 176.117 -0.061 0.000 1.046 68 I CA -0.162 61.096 61.300 -0.070 0.000 1.324 68 I CB 0.162 38.139 38.000 -0.039 0.000 1.409 68 I HN 0.790 nan 8.210 nan 0.000 0.494 69 T N 4.136 118.629 114.554 -0.102 0.000 3.009 69 T HA 0.305 4.653 4.350 -0.002 0.000 0.258 69 T C 0.766 175.424 174.700 -0.069 0.000 1.063 69 T CA 0.398 62.448 62.100 -0.083 0.000 1.139 69 T CB 0.396 69.198 68.868 -0.110 0.000 0.890 69 T HN 0.710 nan 8.240 nan 0.000 0.471 70 A N 1.645 124.415 122.820 -0.084 0.000 2.549 70 A HA 0.699 5.018 4.320 -0.002 0.000 0.297 70 A C -1.660 175.895 177.584 -0.049 0.000 1.061 70 A CA -1.060 50.940 52.037 -0.061 0.000 0.690 70 A CB 1.379 20.334 19.000 -0.075 0.000 1.287 70 A HN 0.302 nan 8.150 nan 0.000 0.402 71 Q N 1.375 121.151 119.800 -0.041 0.000 2.280 71 Q HA 0.617 4.955 4.340 -0.002 0.000 0.259 71 Q C -2.074 173.780 176.000 -0.244 0.000 0.964 71 Q CA -0.793 54.965 55.803 -0.076 0.000 0.844 71 Q CB 2.314 31.108 28.738 0.094 0.000 1.334 71 Q HN 0.451 nan 8.270 nan 0.000 0.423 72 D N 2.571 122.732 120.400 -0.398 0.000 2.502 72 D HA 0.398 5.036 4.640 -0.002 0.000 0.249 72 D C -0.881 175.058 176.300 -0.601 0.000 1.092 72 D CA -0.311 53.464 54.000 -0.375 0.000 0.839 72 D CB 1.285 41.984 40.800 -0.168 0.000 1.264 72 D HN 0.479 nan 8.370 nan 0.000 0.511 73 H N 1.304 120.383 119.070 0.014 0.000 2.600 73 H HA 0.497 5.052 4.556 -0.002 0.000 0.357 73 H C -0.417 174.905 175.328 -0.010 0.000 1.106 73 H CA -0.478 55.571 56.048 0.001 0.000 1.193 73 H CB 2.244 31.995 29.762 -0.019 0.000 1.594 73 H HN 0.284 nan 8.280 nan 0.000 0.526 74 Q N 2.185 122.035 119.800 0.083 0.000 2.340 74 Q HA 0.282 4.621 4.340 -0.002 0.000 0.276 74 Q C -2.776 173.247 176.000 0.038 0.000 1.048 74 Q CA -2.007 53.824 55.803 0.046 0.000 0.832 74 Q CB 3.721 32.473 28.738 0.023 0.000 1.373 74 Q HN 0.394 nan 8.270 nan 0.000 0.409 75 P HA 0.015 nan 4.420 nan 0.000 0.275 75 P C -0.528 176.797 177.300 0.042 0.000 1.228 75 P CA -0.046 63.076 63.100 0.037 0.000 0.786 75 P CB 0.965 32.688 31.700 0.038 0.000 0.927 76 T N -1.074 113.513 114.554 0.054 0.000 2.937 76 T HA 0.480 4.828 4.350 -0.002 0.000 0.283 76 T C -1.905 172.823 174.700 0.046 0.000 1.012 76 T CA -1.997 60.131 62.100 0.047 0.000 0.997 76 T CB 0.579 69.476 68.868 0.049 0.000 1.136 76 T HN 0.087 nan 8.240 nan 0.000 0.551 77 P HA 0.075 nan 4.420 nan 0.000 0.221 77 P C 0.641 177.962 177.300 0.034 0.000 1.150 77 P CA 0.681 63.800 63.100 0.032 0.000 0.800 77 P CB 0.037 31.752 31.700 0.025 0.000 0.787 78 D N -1.510 118.912 120.400 0.038 0.000 2.349 78 D HA 0.053 4.691 4.640 -0.002 0.000 0.224 78 D C 0.393 176.723 176.300 0.049 0.000 1.029 78 D CA 0.387 54.409 54.000 0.037 0.000 0.879 78 D CB -0.153 40.668 40.800 0.034 0.000 0.906 78 D HN -0.068 nan 8.370 nan 0.000 0.528 79 S N -1.131 114.611 115.700 0.069 0.000 3.149 79 S HA -0.149 4.319 4.470 -0.002 0.000 0.276 79 S C 0.488 175.194 174.600 0.177 0.000 1.312 79 S CA 0.032 58.294 58.200 0.104 0.000 0.994 79 S CB -1.784 61.460 63.200 0.073 0.000 1.217 79 S HN 0.384 nan 8.310 nan 0.000 0.681 80 C N 0.871 120.264 119.300 0.156 0.000 2.411 80 C HA 0.750 5.208 4.460 -0.002 0.000 0.358 80 C C 0.793 175.880 174.990 0.162 0.000 1.349 80 C CA -0.578 58.567 59.018 0.212 0.000 2.326 80 C CB 0.190 28.009 27.740 0.131 0.000 2.166 80 C HN 0.595 nan 8.230 nan 0.000 0.609 81 I N 1.173 121.809 120.570 0.110 0.000 2.436 81 I HA 0.478 4.646 4.170 -0.002 0.000 0.289 81 I C -0.494 175.632 176.117 0.016 0.000 1.010 81 I CA -0.011 61.283 61.300 -0.011 0.000 1.098 81 I CB 1.164 39.036 38.000 -0.213 0.000 1.266 81 I HN 0.513 nan 8.210 nan 0.000 0.434 82 I N 5.139 125.733 120.570 0.040 0.000 2.404 82 I HA 0.470 4.639 4.170 -0.002 0.000 0.293 82 I C -0.643 175.523 176.117 0.082 0.000 0.992 82 I CA 0.161 61.494 61.300 0.056 0.000 1.149 82 I CB 1.201 39.225 38.000 0.040 0.000 1.315 82 I HN 0.478 nan 8.210 nan 0.000 0.446 83 S N 8.224 123.999 115.700 0.125 0.000 2.532 83 S HA 0.555 5.024 4.470 -0.002 0.000 0.299 83 S C -0.711 173.937 174.600 0.080 0.000 1.105 83 S CA -0.618 57.663 58.200 0.136 0.000 1.018 83 S CB 1.686 65.113 63.200 0.377 0.000 1.021 83 S HN 0.671 nan 8.310 nan 0.000 0.483 84 M N 4.125 123.704 119.600 -0.035 0.000 2.181 84 M HA 0.568 5.046 4.480 -0.002 0.000 0.323 84 M C -1.797 174.490 176.300 -0.022 0.000 1.004 84 M CA -0.536 54.740 55.300 -0.039 0.000 0.941 84 M CB 0.850 33.408 32.600 -0.071 0.000 1.579 84 M HN 0.398 nan 8.290 nan 0.000 0.427 85 V N 5.729 125.665 119.914 0.038 0.000 2.459 85 V HA 0.556 4.675 4.120 -0.002 0.000 0.295 85 V C -0.648 175.381 176.094 -0.108 0.000 1.029 85 V CA -0.687 61.644 62.300 0.051 0.000 0.874 85 V CB 1.789 33.793 31.823 0.303 0.000 0.985 85 V HN 0.670 nan 8.190 nan 0.000 0.438 86 V N 4.142 123.933 119.914 -0.204 0.000 2.448 86 V HA 0.988 5.106 4.120 -0.002 0.000 0.295 86 V C 0.536 176.342 176.094 -0.480 0.000 1.025 86 V CA 0.306 62.401 62.300 -0.342 0.000 0.859 86 V CB 1.221 32.923 31.823 -0.202 0.000 0.988 86 V HN 1.074 nan 8.190 nan 0.000 0.431 87 G N 3.924 112.242 108.800 -0.803 0.000 2.677 87 G HA2 0.611 4.570 3.960 -0.002 0.000 0.283 87 G HA3 0.611 4.570 3.960 -0.002 0.000 0.283 87 G C -1.711 172.958 174.900 -0.385 0.000 1.221 87 G CA -0.435 44.330 45.100 -0.558 0.000 0.851 87 G HN 0.502 nan 8.290 nan 0.000 0.504 88 Q N -1.248 118.529 119.800 -0.038 0.000 2.484 88 Q HA 0.725 5.063 4.340 -0.002 0.000 0.285 88 Q C -1.329 174.814 176.000 0.239 0.000 1.097 88 Q CA -0.810 55.061 55.803 0.114 0.000 0.802 88 Q CB 3.022 31.773 28.738 0.021 0.000 1.444 88 Q HN 0.734 nan 8.270 nan 0.000 0.429 89 L N -1.819 119.460 121.223 0.093 0.000 2.518 89 L HA 0.795 5.134 4.340 -0.002 0.000 0.257 89 L C -1.555 175.247 176.870 -0.114 0.000 0.980 89 L CA -0.782 53.977 54.840 -0.135 0.000 0.837 89 L CB 2.002 43.777 42.059 -0.474 0.000 1.410 89 L HN 0.352 nan 8.230 nan 0.000 0.410 90 K N 1.669 121.977 120.400 -0.154 0.000 2.640 90 K HA 0.873 5.191 4.320 -0.002 0.000 0.245 90 K C -1.180 175.337 176.600 -0.138 0.000 0.962 90 K CA -0.010 56.218 56.287 -0.098 0.000 0.896 90 K CB 1.716 34.186 32.500 -0.050 0.000 1.147 90 K HN 1.042 nan 8.250 nan 0.000 0.445 91 A N 3.782 126.521 122.820 -0.135 0.000 2.305 91 A HA 0.611 4.930 4.320 -0.002 0.000 0.322 91 A C -0.141 177.431 177.584 -0.021 0.000 1.187 91 A CA -0.197 51.753 52.037 -0.145 0.000 0.825 91 A CB 0.313 19.199 19.000 -0.189 0.000 1.164 91 A HN 0.915 nan 8.150 nan 0.000 0.498 92 D N 0.443 120.858 120.400 0.026 0.000 3.740 92 D HA -0.179 4.459 4.640 -0.002 0.000 0.147 92 D C 0.226 176.543 176.300 0.029 0.000 0.885 92 D CA 1.934 55.968 54.000 0.056 0.000 1.051 92 D CB -0.206 40.644 40.800 0.084 0.000 0.480 92 D HN 0.660 nan 8.370 nan 0.000 0.469 93 E N 1.571 121.790 120.200 0.030 0.000 2.869 93 E HA 0.158 4.506 4.350 -0.002 0.000 0.207 93 E C -0.654 175.958 176.600 0.020 0.000 0.986 93 E CA -0.107 56.306 56.400 0.022 0.000 1.131 93 E CB 0.123 29.837 29.700 0.023 0.000 1.098 93 E HN 0.291 nan 8.360 nan 0.000 0.459 94 D N 1.737 122.149 120.400 0.019 0.000 2.383 94 D HA 0.193 4.831 4.640 -0.002 0.000 0.248 94 D C -1.981 174.325 176.300 0.010 0.000 1.170 94 D CA -1.375 52.636 54.000 0.018 0.000 0.977 94 D CB 0.661 41.477 40.800 0.026 0.000 1.120 94 D HN -0.032 nan 8.370 nan 0.000 0.481 95 P HA 0.087 nan 4.420 nan 0.000 0.271 95 P C 0.117 177.422 177.300 0.008 0.000 1.233 95 P CA -0.130 62.977 63.100 0.012 0.000 0.789 95 P CB 0.621 32.327 31.700 0.009 0.000 0.951 96 I N 0.901 121.480 120.570 0.015 0.000 2.588 96 I HA 0.102 4.270 4.170 -0.002 0.000 0.283 96 I C 0.870 176.994 176.117 0.012 0.000 1.119 96 I CA 0.529 61.832 61.300 0.006 0.000 1.419 96 I CB -0.074 37.928 38.000 0.003 0.000 1.394 96 I HN 0.211 nan 8.210 nan 0.000 0.562 97 M N 4.215 123.824 119.600 0.014 0.000 2.393 97 M HA 0.435 4.914 4.480 -0.002 0.000 0.299 97 M C 0.049 176.382 176.300 0.054 0.000 1.103 97 M CA -0.187 55.129 55.300 0.026 0.000 0.910 97 M CB 2.221 34.840 32.600 0.032 0.000 1.659 97 M HN 0.588 nan 8.290 nan 0.000 0.445 98 G N 2.050 110.859 108.800 0.016 0.000 2.527 98 G HA2 0.535 4.493 3.960 -0.002 0.000 0.248 98 G HA3 0.535 4.493 3.960 -0.002 0.000 0.248 98 G C -1.106 173.820 174.900 0.045 0.000 1.231 98 G CA -0.214 44.874 45.100 -0.020 0.000 0.838 98 G HN 0.703 nan 8.290 nan 0.000 0.570 99 F N -0.577 119.315 119.950 -0.096 0.000 2.650 99 F HA 0.785 5.310 4.527 -0.003 0.000 0.320 99 F C -0.590 175.160 175.800 -0.083 0.000 1.091 99 F CA -1.644 56.252 58.000 -0.173 0.000 0.962 99 F CB 1.550 40.477 39.000 -0.123 0.000 1.363 99 F HN 0.795 nan 8.300 nan 0.000 0.482 100 H N -0.323 118.615 119.070 -0.219 0.000 2.856 100 H HA 0.648 5.203 4.556 -0.002 0.000 0.355 100 H C -1.905 173.400 175.328 -0.037 0.000 1.079 100 H CA -0.812 55.108 56.048 -0.213 0.000 1.240 100 H CB 2.155 31.790 29.762 -0.212 0.000 1.701 100 H HN 0.921 nan 8.280 nan 0.000 0.527 101 Q N 3.978 123.800 119.800 0.036 0.000 2.359 101 Q HA 0.365 4.703 4.340 -0.002 0.000 0.274 101 Q C -1.604 174.244 176.000 -0.254 0.000 1.074 101 Q CA -1.401 54.367 55.803 -0.057 0.000 0.810 101 Q CB 2.429 31.336 28.738 0.282 0.000 1.342 101 Q HN 0.723 nan 8.270 nan 0.000 0.427 102 M N 3.573 122.921 119.600 -0.420 0.000 2.465 102 M HA 0.586 5.065 4.480 -0.002 0.000 0.316 102 M C -2.248 173.793 176.300 -0.432 0.000 1.121 102 M CA -0.578 54.541 55.300 -0.301 0.000 0.934 102 M CB 1.016 33.484 32.600 -0.220 0.000 1.692 102 M HN 0.590 nan 8.290 nan 0.000 0.444 103 F N 4.510 124.478 119.950 0.030 0.000 2.556 103 F HA 0.646 5.172 4.527 -0.003 0.000 0.314 103 F C -0.995 174.787 175.800 -0.029 0.000 1.106 103 F CA -0.887 57.121 58.000 0.015 0.000 0.911 103 F CB 1.803 40.808 39.000 0.009 0.000 1.190 103 F HN 0.509 nan 8.300 nan 0.000 0.448 104 L N 4.607 125.922 121.223 0.154 0.000 2.305 104 L HA 0.636 4.975 4.340 -0.002 0.000 0.284 104 L C -1.191 175.695 176.870 0.026 0.000 1.013 104 L CA -0.462 54.425 54.840 0.079 0.000 0.819 104 L CB 0.967 43.073 42.059 0.078 0.000 1.227 104 L HN 0.516 nan 8.230 nan 0.000 0.417 105 L N 5.039 126.250 121.223 -0.020 0.000 2.317 105 L HA 0.612 4.951 4.340 -0.002 0.000 0.281 105 L C -0.203 176.806 176.870 0.232 0.000 1.024 105 L CA -0.656 54.179 54.840 -0.008 0.000 0.810 105 L CB 1.600 43.548 42.059 -0.185 0.000 1.240 105 L HN 0.545 nan 8.230 nan 0.000 0.427 106 K N 1.934 122.476 120.400 0.236 0.000 2.422 106 K HA 0.314 4.633 4.320 -0.002 0.000 0.251 106 K C -1.165 175.374 176.600 -0.102 0.000 0.933 106 K CA -0.792 55.585 56.287 0.150 0.000 0.798 106 K CB 2.082 34.616 32.500 0.056 0.000 1.238 106 K HN 0.500 nan 8.250 nan 0.000 0.428 107 N N 3.623 122.019 118.700 -0.507 0.000 2.469 107 N HA 0.279 5.018 4.740 -0.002 0.000 0.239 107 N C -1.289 173.984 175.510 -0.395 0.000 1.053 107 N CA -0.185 52.365 53.050 -0.833 0.000 0.937 107 N CB 0.269 37.981 38.487 -1.292 0.000 1.163 107 N HN 0.385 nan 8.380 nan 0.000 0.509 108 I N 2.547 122.958 120.570 -0.264 0.000 2.418 108 I HA 0.255 4.423 4.170 -0.002 0.000 0.287 108 I C -0.218 175.820 176.117 -0.131 0.000 1.008 108 I CA -0.847 60.364 61.300 -0.149 0.000 1.104 108 I CB 1.363 39.316 38.000 -0.077 0.000 1.264 108 I HN 0.548 nan 8.210 nan 0.000 0.438 109 N N 4.988 123.620 118.700 -0.113 0.000 2.705 109 N HA -0.214 4.524 4.740 -0.002 0.000 0.255 109 N C -0.713 174.733 175.510 -0.106 0.000 1.008 109 N CA 0.988 53.984 53.050 -0.090 0.000 0.742 109 N CB -0.882 37.571 38.487 -0.057 0.000 0.906 109 N HN 0.804 nan 8.380 nan 0.000 0.541 110 D N -1.604 118.704 120.400 -0.152 0.000 2.737 110 D HA -0.107 4.532 4.640 -0.002 0.000 0.238 110 D C -0.218 175.977 176.300 -0.176 0.000 1.157 110 D CA 1.527 55.425 54.000 -0.171 0.000 0.694 110 D CB -0.862 39.876 40.800 -0.102 0.000 1.021 110 D HN 0.770 nan 8.370 nan 0.000 0.420 111 A N 0.329 122.997 122.820 -0.254 0.000 2.500 111 A HA 0.466 4.785 4.320 -0.002 0.000 0.291 111 A C -1.054 176.398 177.584 -0.220 0.000 1.048 111 A CA -0.878 51.057 52.037 -0.171 0.000 0.791 111 A CB 0.711 19.671 19.000 -0.066 0.000 1.309 111 A HN 0.180 nan 8.150 nan 0.000 0.397 112 W N 2.807 124.097 121.300 -0.016 0.000 2.529 112 W HA 0.434 5.095 4.660 0.002 0.000 0.319 112 W C 0.469 176.971 176.519 -0.029 0.000 1.362 112 W CA 0.201 57.524 57.345 -0.037 0.000 1.348 112 W CB 1.185 30.620 29.460 -0.043 0.000 1.403 112 W HN 0.716 nan 8.180 nan 0.000 0.519 113 V N 1.681 121.691 119.914 0.160 0.000 2.914 113 V HA 0.497 4.616 4.120 -0.002 0.000 0.314 113 V C -0.488 175.637 176.094 0.052 0.000 1.084 113 V CA -1.778 60.584 62.300 0.104 0.000 0.963 113 V CB 1.241 33.113 31.823 0.082 0.000 1.025 113 V HN 0.485 nan 8.190 nan 0.000 0.432 114 C N 4.055 123.386 119.300 0.051 0.000 2.373 114 C HA 0.538 4.997 4.460 -0.002 0.000 0.354 114 C C 1.942 177.067 174.990 0.225 0.000 1.249 114 C CA 0.658 59.718 59.018 0.070 0.000 1.784 114 C CB -0.260 27.572 27.740 0.154 0.000 2.408 114 C HN 1.212 nan 8.230 nan 0.000 0.542 115 T N 2.272 116.927 114.554 0.169 0.000 2.976 115 T HA 0.118 4.467 4.350 -0.002 0.000 0.257 115 T C 0.540 175.362 174.700 0.203 0.000 1.051 115 T CA 0.606 62.814 62.100 0.179 0.000 1.141 115 T CB -0.059 68.879 68.868 0.116 0.000 0.881 115 T HN 0.703 nan 8.240 nan 0.000 0.461 116 N N 1.972 120.788 118.700 0.194 0.000 2.346 116 N HA 0.459 5.198 4.740 -0.002 0.000 0.289 116 N C -2.097 173.537 175.510 0.206 0.000 1.027 116 N CA -0.331 52.821 53.050 0.170 0.000 0.864 116 N CB 2.294 40.846 38.487 0.107 0.000 1.370 116 N HN 0.323 nan 8.380 nan 0.000 0.481 117 D N 2.392 122.913 120.400 0.201 0.000 2.896 117 D HA 0.459 5.098 4.640 -0.002 0.000 0.241 117 D C -1.191 175.162 176.300 0.088 0.000 1.188 117 D CA -0.253 53.832 54.000 0.141 0.000 0.879 117 D CB 1.495 42.514 40.800 0.365 0.000 1.553 117 D HN 0.335 nan 8.370 nan 0.000 0.515 118 M N 3.600 123.177 119.600 -0.038 0.000 2.165 118 M HA 0.340 4.819 4.480 -0.002 0.000 0.283 118 M C -1.367 174.905 176.300 -0.047 0.000 0.978 118 M CA -0.918 54.380 55.300 -0.002 0.000 0.948 118 M CB 2.228 34.789 32.600 -0.065 0.000 1.599 118 M HN 0.326 nan 8.290 nan 0.000 0.450 119 F N 3.454 123.326 119.950 -0.129 0.000 2.469 119 F HA 0.768 5.293 4.527 -0.003 0.000 0.332 119 F C -0.721 174.946 175.800 -0.221 0.000 1.103 119 F CA -0.465 57.383 58.000 -0.254 0.000 0.979 119 F CB 1.167 39.806 39.000 -0.601 0.000 1.137 119 F HN 0.545 nan 8.300 nan 0.000 0.463 120 R N 7.101 127.089 120.500 -0.853 0.000 2.510 120 R HA 0.422 4.761 4.340 -0.002 0.000 0.287 120 R C -1.772 174.083 176.300 -0.743 0.000 1.084 120 R CA -0.686 55.066 56.100 -0.581 0.000 0.934 120 R CB 1.375 31.627 30.300 -0.080 0.000 1.201 120 R HN 0.852 nan 8.270 nan 0.000 0.431 121 L N 2.985 123.840 121.223 -0.612 0.000 2.473 121 L HA 0.329 4.668 4.340 -0.002 0.000 0.268 121 L C 0.674 177.431 176.870 -0.188 0.000 1.215 121 L CA -0.119 54.541 54.840 -0.301 0.000 0.823 121 L CB 1.001 43.012 42.059 -0.080 0.000 1.099 121 L HN 0.846 nan 8.230 nan 0.000 0.483 122 A N 3.127 125.875 122.820 -0.120 0.000 2.520 122 A HA 0.093 4.411 4.320 -0.002 0.000 0.235 122 A C 0.789 178.343 177.584 -0.050 0.000 1.065 122 A CA 0.010 51.989 52.037 -0.097 0.000 0.764 122 A CB 0.138 19.105 19.000 -0.055 0.000 1.002 122 A HN 0.815 nan 8.150 nan 0.000 0.502 123 L N 0.200 121.405 121.223 -0.030 0.000 2.509 123 L HA 0.110 4.449 4.340 -0.002 0.000 0.222 123 L C 0.680 177.605 176.870 0.091 0.000 1.123 123 L CA 0.412 55.262 54.840 0.016 0.000 0.856 123 L CB -0.283 41.777 42.059 0.002 0.000 0.985 123 L HN 0.841 nan 8.230 nan 0.000 0.456 124 H N -0.360 118.701 119.070 -0.015 0.000 2.690 124 H HA 0.342 4.896 4.556 -0.002 0.000 0.368 124 H C -0.125 175.222 175.328 0.031 0.000 1.150 124 H CA -1.151 54.902 56.048 0.008 0.000 1.174 124 H CB 1.213 30.982 29.762 0.011 0.000 1.684 124 H HN -0.022 nan 8.280 nan 0.000 0.538 125 N N 1.766 120.080 118.700 -0.644 0.000 2.849 125 N HA 0.234 4.972 4.740 -0.002 0.000 0.307 125 N C -1.350 174.116 175.510 -0.073 0.000 1.370 125 N CA -0.428 52.462 53.050 -0.267 0.000 0.790 125 N CB 0.602 38.963 38.487 -0.210 0.000 1.117 125 N HN 0.425 nan 8.380 nan 0.000 0.495 126 F N -0.904 118.954 119.950 -0.154 0.000 3.482 126 F HA 0.583 5.109 4.527 -0.002 0.000 0.383 126 F C -0.566 175.209 175.800 -0.042 0.000 1.242 126 F CA -0.221 57.749 58.000 -0.051 0.000 1.339 126 F CB 0.688 39.678 39.000 -0.017 0.000 1.855 126 F HN 0.869 nan 8.300 nan 0.000 0.731 127 G N 0.000 108.584 108.800 -0.359 0.000 5.446 127 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 127 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 127 G CA 0.000 44.974 45.100 -0.211 0.000 0.502 127 G HN 0.000 nan 8.290 nan 0.000 0.925