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_A 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 4.398 3.960 0.731 0.000 0.244 2 G C 0.000 174.902 174.900 0.004 0.000 0.946 2 G CA 0.000 45.103 45.100 0.005 0.000 0.502 3 D N -0.866 119.536 120.400 0.004 0.000 4.418 3 D HA -0.083 4.995 4.640 0.731 0.000 0.192 3 D C 0.005 176.306 176.300 0.002 0.000 1.147 3 D CA -0.327 53.675 54.000 0.003 0.000 1.024 3 D CB -0.525 40.276 40.800 0.002 0.000 0.694 3 D HN 0.234 nan 8.370 nan 0.000 0.750 4 K N 1.038 121.439 120.400 0.001 0.000 2.569 4 K HA 0.168 4.926 4.320 0.731 0.000 0.280 4 K C -2.165 174.432 176.600 -0.006 0.000 0.984 4 K CA -0.156 56.130 56.287 -0.001 0.000 1.064 4 K CB -0.008 32.490 32.500 -0.004 0.000 0.866 4 K HN 0.114 nan 8.250 nan 0.000 0.492 5 P HA 0.009 nan 4.420 nan 0.000 0.277 5 P C 0.772 178.056 177.300 -0.026 0.000 1.240 5 P CA -0.509 62.587 63.100 -0.006 0.000 0.798 5 P CB 0.591 32.293 31.700 0.004 0.000 0.979 6 I N 1.711 122.266 120.570 -0.024 0.000 2.163 6 I HA -0.287 4.322 4.170 0.731 0.000 0.243 6 I C 1.601 177.655 176.117 -0.106 0.000 1.085 6 I CA 2.313 63.584 61.300 -0.047 0.000 1.347 6 I CB -1.054 36.942 38.000 -0.007 0.000 1.044 6 I HN 0.387 nan 8.210 nan 0.000 0.408 7 A N 0.493 123.262 122.820 -0.084 0.000 1.908 7 A HA -0.281 4.477 4.320 0.731 0.000 0.218 7 A C 2.343 179.842 177.584 -0.141 0.000 1.181 7 A CA 1.914 53.883 52.037 -0.113 0.000 0.627 7 A CB -0.858 18.133 19.000 -0.016 0.000 0.818 7 A HN 0.659 nan 8.150 nan 0.000 0.445 8 E N -0.872 119.283 120.200 -0.075 0.000 2.077 8 E HA -0.285 4.503 4.350 0.731 0.000 0.193 8 E C 2.211 178.663 176.600 -0.248 0.000 0.989 8 E CA 1.539 57.870 56.400 -0.115 0.000 0.800 8 E CB -0.095 29.619 29.700 0.024 0.000 0.746 8 E HN 0.671 nan 8.360 nan 0.000 0.452 9 Q N 0.778 120.475 119.800 -0.172 0.000 2.020 9 Q HA -0.135 4.644 4.340 0.731 0.000 0.202 9 Q C 2.032 177.891 176.000 -0.234 0.000 0.982 9 Q CA 1.797 57.502 55.803 -0.164 0.000 0.838 9 Q CB -0.217 28.459 28.738 -0.103 0.000 0.899 9 Q HN 0.374 nan 8.270 nan 0.000 0.423 10 I N -0.135 120.248 120.570 -0.313 0.000 2.202 10 I HA -0.169 4.440 4.170 0.731 0.000 0.242 10 I C 2.219 178.093 176.117 -0.405 0.000 1.091 10 I CA 1.077 62.112 61.300 -0.441 0.000 1.368 10 I CB -0.803 36.721 38.000 -0.792 0.000 1.058 10 I HN 0.418 nan 8.210 nan 0.000 0.410 11 G N 0.945 109.461 108.800 -0.473 0.000 2.480 11 G HA2 -0.327 4.071 3.960 0.731 0.000 0.216 11 G HA3 -0.327 4.071 3.960 0.731 0.000 0.216 11 G C 1.816 176.461 174.900 -0.424 0.000 1.200 11 G CA 1.413 46.221 45.100 -0.487 0.000 0.782 11 G HN 0.501 nan 8.290 nan 0.000 0.554 12 S N 0.455 115.769 115.700 -0.643 0.000 2.370 12 S HA -0.131 4.777 4.470 0.731 0.000 0.226 12 S C 2.441 177.000 174.600 -0.070 0.000 1.033 12 S CA 1.914 59.977 58.200 -0.228 0.000 1.011 12 S CB -0.602 62.515 63.200 -0.138 0.000 0.852 12 S HN 0.245 nan 8.310 nan 0.000 0.457 13 S N 1.327 116.973 115.700 -0.090 0.000 2.370 13 S HA -0.010 4.899 4.470 0.731 0.000 0.226 13 S C 1.369 175.974 174.600 0.008 0.000 1.033 13 S CA 1.358 59.538 58.200 -0.034 0.000 1.011 13 S CB -0.659 62.508 63.200 -0.056 0.000 0.852 13 S HN 0.603 nan 8.310 nan 0.000 0.457 14 F N 2.438 122.312 119.950 -0.127 0.000 2.095 14 F HA -0.151 4.811 4.527 0.724 0.000 0.298 14 F C 1.844 177.585 175.800 -0.098 0.000 1.104 14 F CA 1.161 59.093 58.000 -0.114 0.000 1.232 14 F CB -0.317 38.555 39.000 -0.214 0.000 0.987 14 F HN 0.075 nan 8.300 nan 0.000 0.475 15 I N 0.629 121.163 120.570 -0.061 0.000 2.091 15 I HA -0.362 4.246 4.170 0.731 0.000 0.239 15 I C 2.706 178.893 176.117 0.117 0.000 1.061 15 I CA 1.719 63.043 61.300 0.041 0.000 1.317 15 I CB -1.977 36.209 38.000 0.311 0.000 1.031 15 I HN 0.287 nan 8.210 nan 0.000 0.401 16 Q N -0.086 119.776 119.800 0.104 0.000 2.062 16 Q HA -0.318 4.460 4.340 0.731 0.000 0.209 16 Q C 2.458 178.479 176.000 0.036 0.000 0.996 16 Q CA 2.549 58.411 55.803 0.099 0.000 0.859 16 Q CB -0.960 27.819 28.738 0.068 0.000 0.920 16 Q HN 0.775 nan 8.270 nan 0.000 0.415 17 H N -1.187 117.795 119.070 -0.147 0.000 2.267 17 H HA -0.153 4.841 4.556 0.731 0.000 0.297 17 H C 1.846 177.011 175.328 -0.272 0.000 1.080 17 H CA 2.423 58.351 56.048 -0.199 0.000 1.278 17 H CB -1.035 28.583 29.762 -0.240 0.000 1.365 17 H HN 0.614 nan 8.280 nan 0.000 0.489 18 Y N 0.121 119.977 120.300 -0.740 0.000 2.030 18 Y HA -0.411 4.580 4.550 0.734 0.000 0.272 18 Y C 2.023 177.583 175.900 -0.566 0.000 1.185 18 Y CA 2.503 60.109 58.100 -0.822 0.000 1.120 18 Y CB -0.911 36.854 38.460 -1.157 0.000 0.955 18 Y HN 0.322 nan 8.280 nan 0.000 0.495 19 Y N -0.062 120.144 120.300 -0.158 0.000 2.373 19 Y HA -0.182 4.801 4.550 0.721 0.000 0.293 19 Y C 2.744 178.553 175.900 -0.151 0.000 1.129 19 Y CA 1.461 59.446 58.100 -0.192 0.000 1.226 19 Y CB -0.809 37.611 38.460 -0.067 0.000 1.000 19 Y HN 0.305 nan 8.280 nan 0.000 0.549 20 Q N 0.033 119.813 119.800 -0.033 0.000 2.046 20 Q HA -0.177 4.601 4.340 0.731 0.000 0.200 20 Q C 1.890 177.816 176.000 -0.123 0.000 0.975 20 Q CA 1.482 57.259 55.803 -0.044 0.000 0.836 20 Q CB -0.264 28.455 28.738 -0.031 0.000 0.896 20 Q HN 0.373 nan 8.270 nan 0.000 0.428 21 L N -0.201 120.842 121.223 -0.300 0.000 1.994 21 L HA -0.121 4.657 4.340 0.731 0.000 0.208 21 L C 2.096 178.819 176.870 -0.244 0.000 1.071 21 L CA 1.656 56.306 54.840 -0.316 0.000 0.745 21 L CB -0.951 40.809 42.059 -0.499 0.000 0.892 21 L HN 0.305 nan 8.230 nan 0.000 0.431 22 F N 0.874 120.547 119.950 -0.461 0.000 2.063 22 F HA -0.320 4.649 4.527 0.736 0.000 0.298 22 F C 2.332 178.077 175.800 -0.091 0.000 1.109 22 F CA 2.160 59.954 58.000 -0.343 0.000 1.212 22 F CB -0.386 38.273 39.000 -0.568 0.000 0.973 22 F HN 0.252 nan 8.300 nan 0.000 0.480 23 D N -0.722 119.817 120.400 0.231 0.000 2.269 23 D HA -0.123 4.956 4.640 0.731 0.000 0.208 23 D C 1.701 178.065 176.300 0.108 0.000 0.963 23 D CA 0.882 55.007 54.000 0.209 0.000 0.864 23 D CB -0.344 40.568 40.800 0.187 0.000 0.936 23 D HN 0.494 nan 8.370 nan 0.000 0.505 24 N N -0.061 118.658 118.700 0.031 0.000 2.413 24 N HA -0.055 5.123 4.740 0.731 0.000 0.193 24 N C -0.123 175.371 175.510 -0.026 0.000 1.043 24 N CA 0.432 53.485 53.050 0.005 0.000 0.910 24 N CB 0.581 39.059 38.487 -0.016 0.000 1.111 24 N HN -0.029 nan 8.380 nan 0.000 0.452 25 D N 0.063 120.415 120.400 -0.079 0.000 2.336 25 D HA 0.132 5.210 4.640 0.731 0.000 0.248 25 D C 0.555 176.739 176.300 -0.194 0.000 1.326 25 D CA -0.328 53.604 54.000 -0.114 0.000 0.973 25 D CB 0.963 41.707 40.800 -0.092 0.000 1.255 25 D HN 0.147 nan 8.370 nan 0.000 0.558 26 R N 1.012 121.349 120.500 -0.272 0.000 2.280 26 R HA -0.052 4.726 4.340 0.731 0.000 0.207 26 R C 1.114 177.198 176.300 -0.361 0.000 1.043 26 R CA 1.365 57.192 56.100 -0.454 0.000 1.006 26 R CB -0.567 29.278 30.300 -0.759 0.000 0.885 26 R HN 0.277 nan 8.270 nan 0.000 0.467 27 T N -2.342 112.059 114.554 -0.254 0.000 3.085 27 T HA -0.021 4.767 4.350 0.731 0.000 0.263 27 T C 1.457 176.080 174.700 -0.128 0.000 1.127 27 T CA 0.543 62.532 62.100 -0.185 0.000 1.103 27 T CB 0.083 68.857 68.868 -0.158 0.000 0.921 27 T HN 0.365 nan 8.240 nan 0.000 0.510 28 Q N -0.105 119.618 119.800 -0.128 0.000 2.280 28 Q HA 0.412 5.191 4.340 0.731 0.000 0.202 28 Q C 1.476 177.420 176.000 -0.093 0.000 0.903 28 Q CA -0.146 55.603 55.803 -0.090 0.000 0.948 28 Q CB -0.105 28.584 28.738 -0.082 0.000 1.058 28 Q HN 0.497 nan 8.270 nan 0.000 0.493 29 L N -1.072 120.082 121.223 -0.115 0.000 2.418 29 L HA 0.038 4.816 4.340 0.731 0.000 0.218 29 L C 2.104 179.015 176.870 0.069 0.000 1.125 29 L CA 0.498 55.289 54.840 -0.081 0.000 0.835 29 L CB -0.088 41.903 42.059 -0.114 0.000 0.953 29 L HN 0.333 nan 8.230 nan 0.000 0.454 30 G N -0.257 108.612 108.800 0.115 0.000 2.448 30 G HA2 -0.265 4.134 3.960 0.731 0.000 0.219 30 G HA3 -0.265 4.134 3.960 0.731 0.000 0.219 30 G C 1.781 176.770 174.900 0.148 0.000 1.127 30 G CA 0.740 45.963 45.100 0.204 0.000 0.766 30 G HN 0.447 nan 8.290 nan 0.000 0.552 31 A N 1.415 124.279 122.820 0.073 0.000 1.986 31 A HA -0.113 4.645 4.320 0.731 0.000 0.220 31 A C 2.379 180.000 177.584 0.062 0.000 1.171 31 A CA 1.612 53.687 52.037 0.063 0.000 0.640 31 A CB -0.439 18.594 19.000 0.054 0.000 0.811 31 A HN 0.879 nan 8.150 nan 0.000 0.451 32 I N -4.384 116.190 120.570 0.006 0.000 2.928 32 I HA 0.055 4.664 4.170 0.731 0.000 0.266 32 I C 0.384 176.440 176.117 -0.101 0.000 1.234 32 I CA 0.244 61.525 61.300 -0.031 0.000 1.483 32 I CB -0.163 37.807 38.000 -0.051 0.000 1.097 32 I HN 0.181 nan 8.210 nan 0.000 0.455 33 Y N 1.973 122.377 120.300 0.173 0.000 2.453 33 Y HA 0.655 5.640 4.550 0.726 0.000 0.326 33 Y C 0.555 176.517 175.900 0.104 0.000 1.186 33 Y CA -1.344 56.846 58.100 0.150 0.000 1.200 33 Y CB 0.981 39.525 38.460 0.139 0.000 1.247 33 Y HN 0.004 nan 8.280 nan 0.000 0.482 34 I N -2.460 118.282 120.570 0.285 0.000 3.654 34 I HA 0.482 5.090 4.170 0.731 0.000 0.278 34 I C 0.282 176.481 176.117 0.137 0.000 1.193 34 I CA -0.878 60.521 61.300 0.165 0.000 1.087 34 I CB 1.373 39.441 38.000 0.114 0.000 1.372 34 I HN 0.447 nan 8.210 nan 0.000 0.507 35 D N 1.060 121.515 120.400 0.091 0.000 2.149 35 D HA -0.062 5.017 4.640 0.731 0.000 0.201 35 D C 1.864 178.203 176.300 0.065 0.000 0.972 35 D CA 1.584 55.624 54.000 0.067 0.000 0.835 35 D CB 0.115 40.944 40.800 0.048 0.000 0.966 35 D HN 0.670 nan 8.370 nan 0.000 0.476 36 A N 0.905 123.767 122.820 0.070 0.000 2.238 36 A HA 0.070 4.829 4.320 0.731 0.000 0.208 36 A C 1.148 178.783 177.584 0.085 0.000 1.177 36 A CA -0.028 52.049 52.037 0.067 0.000 0.804 36 A CB 0.026 19.061 19.000 0.060 0.000 0.823 36 A HN -0.025 nan 8.150 nan 0.000 0.482 37 S N -0.322 115.445 115.700 0.112 0.000 2.549 37 S HA 0.252 5.161 4.470 0.731 0.000 0.286 37 S C -0.124 174.527 174.600 0.085 0.000 1.314 37 S CA -0.002 58.282 58.200 0.139 0.000 1.062 37 S CB 0.283 63.610 63.200 0.212 0.000 0.865 37 S HN 0.429 nan 8.310 nan 0.000 0.498 38 C N 4.277 123.638 119.300 0.101 0.000 2.319 38 C HA 0.580 5.479 4.460 0.731 0.000 0.323 38 C C -0.093 174.968 174.990 0.117 0.000 1.277 38 C CA -0.808 58.265 59.018 0.092 0.000 1.517 38 C CB -0.012 27.778 27.740 0.083 0.000 2.206 38 C HN 0.798 nan 8.230 nan 0.000 0.486 39 L N 3.941 125.248 121.223 0.140 0.000 2.307 39 L HA 0.643 5.422 4.340 0.731 0.000 0.284 39 L C 0.011 177.072 176.870 0.318 0.000 1.023 39 L CA 0.594 55.570 54.840 0.227 0.000 0.810 39 L CB 1.497 43.679 42.059 0.205 0.000 1.231 39 L HN 0.681 nan 8.230 nan 0.000 0.423 40 T N 5.484 120.217 114.554 0.299 0.000 2.788 40 T HA 0.261 5.049 4.350 0.731 0.000 0.296 40 T C -1.237 173.721 174.700 0.430 0.000 1.009 40 T CA -0.036 62.241 62.100 0.295 0.000 0.949 40 T CB 0.373 69.334 68.868 0.155 0.000 0.946 40 T HN 0.583 nan 8.240 nan 0.000 0.453 41 W N 4.033 125.544 121.300 0.351 0.000 2.391 41 W HA 0.238 5.370 4.660 0.786 0.000 0.312 41 W C -0.470 176.271 176.519 0.370 0.000 1.003 41 W CA -0.562 57.028 57.345 0.409 0.000 1.375 41 W CB 0.481 30.173 29.460 0.387 0.000 1.253 41 W HN 0.678 nan 8.180 nan 0.000 0.416 42 E N 2.980 123.239 120.200 0.098 0.000 2.416 42 E HA -0.204 4.584 4.350 0.731 0.000 0.249 42 E C 1.021 177.710 176.600 0.149 0.000 1.124 42 E CA 1.617 58.077 56.400 0.099 0.000 0.732 42 E CB -1.419 28.393 29.700 0.187 0.000 1.286 42 E HN 1.023 nan 8.360 nan 0.000 0.394 43 G N -0.506 108.370 108.800 0.126 0.000 2.245 43 G HA2 -0.381 4.018 3.960 0.731 0.000 0.264 43 G HA3 -0.381 4.018 3.960 0.731 0.000 0.264 43 G C 0.275 175.233 174.900 0.097 0.000 0.985 43 G CA 0.770 45.929 45.100 0.098 0.000 0.625 43 G HN 0.364 nan 8.290 nan 0.000 0.536 44 Q N 0.362 120.253 119.800 0.152 0.000 2.243 44 Q HA 0.504 5.282 4.340 0.731 0.000 0.252 44 Q C -0.117 175.823 176.000 -0.100 0.000 0.909 44 Q CA -0.162 55.657 55.803 0.027 0.000 0.922 44 Q CB 0.873 29.694 28.738 0.139 0.000 1.215 44 Q HN 0.527 nan 8.270 nan 0.000 0.427 45 Q N 2.600 122.170 119.800 -0.384 0.000 2.348 45 Q HA 0.391 5.169 4.340 0.731 0.000 0.265 45 Q C -1.301 174.341 176.000 -0.596 0.000 0.998 45 Q CA -0.242 55.380 55.803 -0.301 0.000 0.831 45 Q CB 1.017 29.664 28.738 -0.152 0.000 1.251 45 Q HN 0.423 nan 8.270 nan 0.000 0.456 46 F N 1.533 121.515 119.950 0.054 0.000 2.427 46 F HA 0.276 5.235 4.527 0.720 0.000 0.348 46 F C 0.246 176.045 175.800 -0.001 0.000 1.125 46 F CA -0.690 57.320 58.000 0.016 0.000 0.989 46 F CB 1.665 40.663 39.000 -0.005 0.000 1.165 46 F HN 0.354 nan 8.300 nan 0.000 0.442 47 Q N 2.545 122.408 119.800 0.106 0.000 2.256 47 Q HA 0.620 5.398 4.340 0.731 0.000 0.257 47 Q C 0.034 176.072 176.000 0.063 0.000 0.936 47 Q CA -0.318 55.527 55.803 0.069 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 2.911 111.739 108.800 0.045 0.000 2.721 48 G HA2 -0.253 4.146 3.960 0.731 0.000 0.686 48 G HA3 -0.253 4.146 3.960 0.731 0.000 0.686 48 G C 0.060 174.966 174.900 0.011 0.000 1.236 48 G CA 0.056 45.178 45.100 0.037 0.000 0.786 48 G HN 0.836 nan 8.290 nan 0.000 0.616 49 K N 1.006 121.422 120.400 0.026 0.000 2.015 49 K HA -0.116 4.642 4.320 0.731 0.000 0.216 49 K C 3.010 179.605 176.600 -0.008 0.000 1.052 49 K CA 3.056 59.360 56.287 0.027 0.000 0.937 49 K CB -0.390 32.159 32.500 0.082 0.000 0.719 49 K HN 1.292 nan 8.250 nan 0.000 0.446 50 A N 0.546 123.367 122.820 0.003 0.000 1.908 50 A HA -0.122 4.636 4.320 0.731 0.000 0.218 50 A C 2.314 179.880 177.584 -0.030 0.000 1.181 50 A CA 2.068 54.098 52.037 -0.012 0.000 0.627 50 A CB -0.890 18.109 19.000 -0.001 0.000 0.818 50 A HN 0.546 nan 8.150 nan 0.000 0.445 51 A N -0.239 122.579 122.820 -0.004 0.000 1.930 51 A HA -0.008 4.750 4.320 0.731 0.000 0.217 51 A C 2.087 179.622 177.584 -0.083 0.000 1.175 51 A CA 1.375 53.427 52.037 0.024 0.000 0.627 51 A CB -0.549 18.534 19.000 0.138 0.000 0.815 51 A HN 0.503 nan 8.150 nan 0.000 0.443 52 I N -0.546 119.952 120.570 -0.120 0.000 2.252 52 I HA -0.188 4.420 4.170 0.731 0.000 0.245 52 I C 2.255 178.187 176.117 -0.307 0.000 1.102 52 I CA 0.994 62.131 61.300 -0.272 0.000 1.385 52 I CB -0.273 37.491 38.000 -0.392 0.000 1.064 52 I HN 0.135 nan 8.210 nan 0.000 0.414 53 V N 0.979 120.775 119.914 -0.197 0.000 2.427 53 V HA -0.243 4.315 4.120 0.731 0.000 0.248 53 V C 2.535 178.499 176.094 -0.216 0.000 1.051 53 V CA 2.017 64.219 62.300 -0.163 0.000 1.048 53 V CB -0.668 31.109 31.823 -0.077 0.000 0.666 53 V HN 0.540 nan 8.190 nan 0.000 0.456 54 E N 0.864 120.940 120.200 -0.206 0.000 2.072 54 E HA -0.307 4.482 4.350 0.731 0.000 0.191 54 E C 2.224 178.637 176.600 -0.311 0.000 0.985 54 E CA 1.655 57.930 56.400 -0.208 0.000 0.801 54 E CB -0.104 29.514 29.700 -0.137 0.000 0.750 54 E HN 0.432 nan 8.360 nan 0.000 0.452 55 K N 1.211 121.331 120.400 -0.466 0.000 2.020 55 K HA -0.135 4.623 4.320 0.731 0.000 0.212 55 K C 2.306 178.525 176.600 -0.635 0.000 1.050 55 K CA 1.672 57.541 56.287 -0.696 0.000 0.929 55 K CB -0.709 30.997 32.500 -1.323 0.000 0.714 55 K HN 0.254 nan 8.250 nan 0.000 0.443 56 L N 0.254 121.118 121.223 -0.599 0.000 2.042 56 L HA -0.189 4.589 4.340 0.731 0.000 0.210 56 L C 2.332 178.902 176.870 -0.499 0.000 1.076 56 L CA 1.683 56.175 54.840 -0.581 0.000 0.749 56 L CB -0.506 41.278 42.059 -0.457 0.000 0.893 56 L HN 0.183 nan 8.230 nan 0.000 0.432 57 S N -0.444 115.019 115.700 -0.394 0.000 2.402 57 S HA -0.142 4.766 4.470 0.731 0.000 0.229 57 S C 2.077 176.476 174.600 -0.336 0.000 1.021 57 S CA 1.421 59.416 58.200 -0.342 0.000 0.974 57 S CB -0.191 62.860 63.200 -0.250 0.000 0.800 57 S HN 0.614 nan 8.310 nan 0.000 0.484 58 S N 1.112 116.624 115.700 -0.314 0.000 2.527 58 S HA 0.159 5.067 4.470 0.731 0.000 0.222 58 S C 0.562 174.999 174.600 -0.271 0.000 0.985 58 S CA -0.205 57.841 58.200 -0.257 0.000 0.921 58 S CB -0.703 62.379 63.200 -0.197 0.000 0.772 58 S HN 0.326 nan 8.310 nan 0.000 0.529 59 L N 2.901 123.915 121.223 -0.349 0.000 2.543 59 L HA 0.187 4.966 4.340 0.731 0.000 0.285 59 L C -1.803 174.880 176.870 -0.311 0.000 1.236 59 L CA -1.074 53.616 54.840 -0.251 0.000 0.871 59 L CB -0.229 41.739 42.059 -0.151 0.000 1.121 59 L HN 0.147 nan 8.230 nan 0.000 0.501 60 P HA 0.152 nan 4.420 nan 0.000 0.214 60 P C -1.161 176.185 177.300 0.078 0.000 1.826 60 P CA -0.078 62.999 63.100 -0.038 0.000 0.977 60 P CB -0.519 31.203 31.700 0.037 0.000 1.930 61 F N -1.765 118.196 119.950 0.018 0.000 2.599 61 F HA 0.599 5.563 4.527 0.729 0.000 0.311 61 F C 0.849 176.655 175.800 0.009 0.000 1.076 61 F CA -1.269 56.748 58.000 0.029 0.000 0.937 61 F CB 1.242 40.277 39.000 0.059 0.000 1.282 61 F HN -0.275 nan 8.300 nan 0.000 0.460 62 Q N 0.395 120.335 119.800 0.233 0.000 2.402 62 Q HA 0.342 5.120 4.340 0.731 0.000 0.231 62 Q C -0.675 175.463 176.000 0.230 0.000 0.888 62 Q CA 0.542 56.421 55.803 0.127 0.000 0.938 62 Q CB 0.706 29.481 28.738 0.062 0.000 1.086 62 Q HN 0.622 nan 8.270 nan 0.000 0.543 63 K N 0.234 120.812 120.400 0.297 0.000 2.482 63 K HA 0.560 5.319 4.320 0.731 0.000 0.251 63 K C -1.675 175.005 176.600 0.133 0.000 0.936 63 K CA -0.399 56.015 56.287 0.211 0.000 0.791 63 K CB 2.611 35.175 32.500 0.106 0.000 1.213 63 K HN -0.073 nan 8.250 nan 0.000 0.428 64 I N 1.218 121.821 120.570 0.056 0.000 2.865 64 I HA 0.302 4.911 4.170 0.731 0.000 0.302 64 I C -1.732 174.372 176.117 -0.020 0.000 1.140 64 I CA -0.296 60.902 61.300 -0.170 0.000 1.021 64 I CB 2.030 39.709 38.000 -0.535 0.000 1.233 64 I HN 0.568 nan 8.210 nan 0.000 0.427 65 Q N 5.125 124.879 119.800 -0.077 0.000 2.271 65 Q HA 0.416 5.194 4.340 0.731 0.000 0.268 65 Q C -1.946 174.035 176.000 -0.031 0.000 1.021 65 Q CA -0.656 55.161 55.803 0.022 0.000 0.802 65 Q CB 1.669 30.415 28.738 0.014 0.000 1.282 65 Q HN 0.759 nan 8.270 nan 0.000 0.431 66 H N 0.641 119.698 119.070 -0.022 0.000 2.573 66 H HA 0.595 5.585 4.556 0.724 0.000 0.351 66 H C -0.773 174.545 175.328 -0.016 0.000 1.163 66 H CA -0.328 55.699 56.048 -0.035 0.000 1.205 66 H CB 2.118 31.789 29.762 -0.152 0.000 1.605 66 H HN 0.522 nan 8.280 nan 0.000 0.525 67 S N 2.738 118.527 115.700 0.148 0.000 2.677 67 S HA 0.385 5.293 4.470 0.731 0.000 0.283 67 S C -1.225 173.385 174.600 0.018 0.000 1.159 67 S CA -0.945 57.288 58.200 0.055 0.000 1.001 67 S CB 0.399 63.619 63.200 0.033 0.000 1.032 67 S HN 0.417 nan 8.310 nan 0.000 0.487 68 I N 4.982 125.533 120.570 -0.032 0.000 2.337 68 I HA 0.247 4.856 4.170 0.731 0.000 0.291 68 I C 1.345 177.425 176.117 -0.061 0.000 1.046 68 I CA -0.164 61.093 61.300 -0.072 0.000 1.324 68 I CB 0.169 38.144 38.000 -0.041 0.000 1.409 68 I HN 0.792 nan 8.210 nan 0.000 0.494 69 T N 4.124 118.617 114.554 -0.103 0.000 3.009 69 T HA 0.306 5.094 4.350 0.731 0.000 0.258 69 T C 0.764 175.422 174.700 -0.069 0.000 1.063 69 T CA 0.385 62.435 62.100 -0.083 0.000 1.139 69 T CB 0.399 69.201 68.868 -0.110 0.000 0.890 69 T HN 0.711 nan 8.240 nan 0.000 0.471 70 A N 1.663 124.433 122.820 -0.084 0.000 2.549 70 A HA 0.698 5.456 4.320 0.731 0.000 0.297 70 A C -1.657 175.897 177.584 -0.049 0.000 1.061 70 A CA -1.061 50.939 52.037 -0.062 0.000 0.690 70 A CB 1.374 20.328 19.000 -0.075 0.000 1.287 70 A HN 0.302 nan 8.150 nan 0.000 0.402 71 Q N 1.395 121.171 119.800 -0.041 0.000 2.280 71 Q HA 0.614 5.392 4.340 0.731 0.000 0.259 71 Q C -2.066 173.787 176.000 -0.245 0.000 0.964 71 Q CA -0.794 54.963 55.803 -0.077 0.000 0.844 71 Q CB 2.314 31.108 28.738 0.093 0.000 1.334 71 Q HN 0.452 nan 8.270 nan 0.000 0.423 72 D N 2.603 122.765 120.400 -0.396 0.000 2.502 72 D HA 0.393 5.471 4.640 0.731 0.000 0.249 72 D C -0.865 175.074 176.300 -0.600 0.000 1.092 72 D CA -0.310 53.465 54.000 -0.375 0.000 0.839 72 D CB 1.271 41.969 40.800 -0.169 0.000 1.264 72 D HN 0.478 nan 8.370 nan 0.000 0.511 73 H N 1.314 120.393 119.070 0.014 0.000 2.538 73 H HA 0.499 5.495 4.556 0.734 0.000 0.353 73 H C -0.401 174.921 175.328 -0.010 0.000 1.109 73 H CA -0.476 55.572 56.048 0.001 0.000 1.192 73 H CB 2.243 31.994 29.762 -0.019 0.000 1.555 73 H HN 0.285 nan 8.280 nan 0.000 0.518 74 Q N 2.188 122.038 119.800 0.084 0.000 2.340 74 Q HA 0.281 5.059 4.340 0.731 0.000 0.276 74 Q C -2.775 173.248 176.000 0.038 0.000 1.048 74 Q CA -2.004 53.827 55.803 0.046 0.000 0.832 74 Q CB 3.727 32.480 28.738 0.024 0.000 1.373 74 Q HN 0.396 nan 8.270 nan 0.000 0.409 75 P HA 0.016 nan 4.420 nan 0.000 0.275 75 P C -0.532 176.793 177.300 0.042 0.000 1.228 75 P CA -0.045 63.078 63.100 0.037 0.000 0.786 75 P CB 0.976 32.699 31.700 0.038 0.000 0.927 76 T N -1.102 113.484 114.554 0.054 0.000 2.937 76 T HA 0.480 5.268 4.350 0.731 0.000 0.283 76 T C -1.905 172.823 174.700 0.047 0.000 1.012 76 T CA -1.998 60.130 62.100 0.047 0.000 0.997 76 T CB 0.579 69.477 68.868 0.049 0.000 1.136 76 T HN 0.086 nan 8.240 nan 0.000 0.551 77 P HA 0.072 nan 4.420 nan 0.000 0.221 77 P C 0.643 177.964 177.300 0.034 0.000 1.150 77 P CA 0.691 63.810 63.100 0.032 0.000 0.800 77 P CB 0.036 31.750 31.700 0.025 0.000 0.787 78 D N -1.524 118.899 120.400 0.038 0.000 2.349 78 D HA 0.053 5.131 4.640 0.731 0.000 0.224 78 D C 0.390 176.720 176.300 0.049 0.000 1.029 78 D CA 0.385 54.407 54.000 0.037 0.000 0.879 78 D CB -0.148 40.672 40.800 0.034 0.000 0.906 78 D HN -0.067 nan 8.370 nan 0.000 0.528 79 S N -1.124 114.618 115.700 0.069 0.000 3.149 79 S HA -0.148 4.760 4.470 0.731 0.000 0.276 79 S C 0.481 175.187 174.600 0.177 0.000 1.312 79 S CA 0.024 58.286 58.200 0.104 0.000 0.994 79 S CB -1.784 61.459 63.200 0.072 0.000 1.217 79 S HN 0.383 nan 8.310 nan 0.000 0.681 80 C N 0.870 120.264 119.300 0.156 0.000 2.411 80 C HA 0.750 5.648 4.460 0.731 0.000 0.358 80 C C 0.791 175.880 174.990 0.164 0.000 1.349 80 C CA -0.580 58.566 59.018 0.213 0.000 2.326 80 C CB 0.194 28.013 27.740 0.132 0.000 2.166 80 C HN 0.595 nan 8.230 nan 0.000 0.609 81 I N 1.181 121.819 120.570 0.113 0.000 2.436 81 I HA 0.475 5.083 4.170 0.731 0.000 0.289 81 I C -0.485 175.642 176.117 0.017 0.000 1.010 81 I CA -0.005 61.289 61.300 -0.010 0.000 1.098 81 I CB 1.156 39.029 38.000 -0.212 0.000 1.266 81 I HN 0.511 nan 8.210 nan 0.000 0.434 82 I N 5.153 125.747 120.570 0.041 0.000 2.404 82 I HA 0.466 5.075 4.170 0.731 0.000 0.293 82 I C -0.629 175.538 176.117 0.083 0.000 0.992 82 I CA 0.165 61.499 61.300 0.057 0.000 1.149 82 I CB 1.180 39.204 38.000 0.040 0.000 1.315 82 I HN 0.480 nan 8.210 nan 0.000 0.446 83 S N 8.229 124.004 115.700 0.126 0.000 2.532 83 S HA 0.554 5.463 4.470 0.731 0.000 0.299 83 S C -0.706 173.943 174.600 0.081 0.000 1.105 83 S CA -0.619 57.663 58.200 0.137 0.000 1.018 83 S CB 1.684 65.111 63.200 0.378 0.000 1.021 83 S HN 0.669 nan 8.310 nan 0.000 0.483 84 M N 4.126 123.706 119.600 -0.034 0.000 2.181 84 M HA 0.567 5.485 4.480 0.731 0.000 0.323 84 M C -1.794 174.494 176.300 -0.022 0.000 1.004 84 M CA -0.536 54.740 55.300 -0.039 0.000 0.941 84 M CB 0.848 33.405 32.600 -0.071 0.000 1.579 84 M HN 0.398 nan 8.290 nan 0.000 0.427 85 V N 5.725 125.661 119.914 0.038 0.000 2.459 85 V HA 0.557 5.115 4.120 0.731 0.000 0.295 85 V C -0.654 175.376 176.094 -0.108 0.000 1.029 85 V CA -0.690 61.641 62.300 0.052 0.000 0.874 85 V CB 1.793 33.796 31.823 0.301 0.000 0.985 85 V HN 0.669 nan 8.190 nan 0.000 0.438 86 V N 4.142 123.934 119.914 -0.203 0.000 2.448 86 V HA 0.986 5.545 4.120 0.731 0.000 0.295 86 V C 0.535 176.342 176.094 -0.478 0.000 1.025 86 V CA 0.311 62.407 62.300 -0.340 0.000 0.859 86 V CB 1.210 32.912 31.823 -0.201 0.000 0.988 86 V HN 1.074 nan 8.190 nan 0.000 0.431 87 G N 3.941 112.259 108.800 -0.803 0.000 2.677 87 G HA2 0.612 5.010 3.960 0.731 0.000 0.283 87 G HA3 0.612 5.010 3.960 0.731 0.000 0.283 87 G C -1.700 172.970 174.900 -0.384 0.000 1.221 87 G CA -0.430 44.337 45.100 -0.555 0.000 0.851 87 G HN 0.502 nan 8.290 nan 0.000 0.504 88 Q N -1.234 118.542 119.800 -0.040 0.000 2.484 88 Q HA 0.721 5.499 4.340 0.731 0.000 0.285 88 Q C -1.338 174.806 176.000 0.239 0.000 1.097 88 Q CA -0.807 55.064 55.803 0.114 0.000 0.802 88 Q CB 3.026 31.777 28.738 0.021 0.000 1.444 88 Q HN 0.733 nan 8.270 nan 0.000 0.429 89 L N -1.794 119.485 121.223 0.094 0.000 2.518 89 L HA 0.801 5.579 4.340 0.731 0.000 0.257 89 L C -1.550 175.253 176.870 -0.112 0.000 0.980 89 L CA -0.792 53.968 54.840 -0.133 0.000 0.837 89 L CB 1.986 43.763 42.059 -0.470 0.000 1.410 89 L HN 0.346 nan 8.230 nan 0.000 0.410 90 K N 1.661 121.969 120.400 -0.154 0.000 2.640 90 K HA 0.871 5.629 4.320 0.731 0.000 0.245 90 K C -1.178 175.339 176.600 -0.137 0.000 0.962 90 K CA -0.001 56.227 56.287 -0.098 0.000 0.896 90 K CB 1.685 34.155 32.500 -0.050 0.000 1.147 90 K HN 1.043 nan 8.250 nan 0.000 0.445 91 A N 3.761 126.500 122.820 -0.135 0.000 2.305 91 A HA 0.613 5.371 4.320 0.731 0.000 0.322 91 A C -0.130 177.441 177.584 -0.021 0.000 1.187 91 A CA -0.182 51.768 52.037 -0.145 0.000 0.825 91 A CB 0.299 19.188 19.000 -0.185 0.000 1.164 91 A HN 0.912 nan 8.150 nan 0.000 0.498 92 D N 0.449 120.865 120.400 0.026 0.000 3.740 92 D HA -0.180 4.899 4.640 0.731 0.000 0.147 92 D C 0.230 176.548 176.300 0.029 0.000 0.885 92 D CA 1.940 55.974 54.000 0.055 0.000 1.051 92 D CB -0.207 40.643 40.800 0.084 0.000 0.480 92 D HN 0.662 nan 8.370 nan 0.000 0.469 93 E N 1.565 121.784 120.200 0.030 0.000 2.869 93 E HA 0.157 4.945 4.350 0.731 0.000 0.207 93 E C -0.653 175.959 176.600 0.020 0.000 0.986 93 E CA -0.108 56.305 56.400 0.022 0.000 1.131 93 E CB 0.131 29.844 29.700 0.023 0.000 1.098 93 E HN 0.293 nan 8.360 nan 0.000 0.459 94 D N 1.752 122.163 120.400 0.020 0.000 2.383 94 D HA 0.190 5.268 4.640 0.731 0.000 0.248 94 D C -1.985 174.321 176.300 0.010 0.000 1.170 94 D CA -1.373 52.638 54.000 0.018 0.000 0.977 94 D CB 0.657 41.473 40.800 0.026 0.000 1.120 94 D HN -0.033 nan 8.370 nan 0.000 0.481 95 P HA 0.085 nan 4.420 nan 0.000 0.271 95 P C 0.121 177.426 177.300 0.008 0.000 1.233 95 P CA -0.128 62.980 63.100 0.013 0.000 0.789 95 P CB 0.622 32.328 31.700 0.010 0.000 0.951 96 I N 0.902 121.481 120.570 0.015 0.000 2.588 96 I HA 0.100 4.708 4.170 0.731 0.000 0.283 96 I C 0.872 176.996 176.117 0.012 0.000 1.119 96 I CA 0.533 61.837 61.300 0.006 0.000 1.419 96 I CB -0.080 37.922 38.000 0.003 0.000 1.394 96 I HN 0.211 nan 8.210 nan 0.000 0.562 97 M N 4.220 123.829 119.600 0.015 0.000 2.393 97 M HA 0.434 5.353 4.480 0.731 0.000 0.299 97 M C 0.055 176.387 176.300 0.054 0.000 1.103 97 M CA -0.188 55.128 55.300 0.026 0.000 0.910 97 M CB 2.219 34.838 32.600 0.032 0.000 1.659 97 M HN 0.587 nan 8.290 nan 0.000 0.445 98 G N 2.055 110.864 108.800 0.016 0.000 2.527 98 G HA2 0.529 4.927 3.960 0.731 0.000 0.248 98 G HA3 0.529 4.927 3.960 0.731 0.000 0.248 98 G C -1.099 173.828 174.900 0.044 0.000 1.231 98 G CA -0.211 44.876 45.100 -0.021 0.000 0.838 98 G HN 0.702 nan 8.290 nan 0.000 0.570 99 F N -0.544 119.348 119.950 -0.097 0.000 2.650 99 F HA 0.785 5.737 4.527 0.707 0.000 0.320 99 F C -0.579 175.171 175.800 -0.084 0.000 1.091 99 F CA -1.648 56.247 58.000 -0.175 0.000 0.962 99 F CB 1.552 40.475 39.000 -0.127 0.000 1.363 99 F HN 0.793 nan 8.300 nan 0.000 0.482 100 H N -0.332 118.606 119.070 -0.221 0.000 2.856 100 H HA 0.645 5.141 4.556 -0.100 0.000 0.355 100 H C -1.901 173.404 175.328 -0.037 0.000 1.079 100 H CA -0.815 55.105 56.048 -0.214 0.000 1.240 100 H CB 2.146 31.781 29.762 -0.212 0.000 1.701 100 H HN 0.919 nan 8.280 nan 0.000 0.527 101 Q N 3.971 123.795 119.800 0.041 0.000 2.359 101 Q HA 0.366 5.145 4.340 0.731 0.000 0.274 101 Q C -1.592 174.256 176.000 -0.253 0.000 1.074 101 Q CA -1.412 54.358 55.803 -0.054 0.000 0.810 101 Q CB 2.424 31.332 28.738 0.284 0.000 1.342 101 Q HN 0.722 nan 8.270 nan 0.000 0.427 102 M N 3.576 122.924 119.600 -0.420 0.000 2.393 102 M HA 0.583 5.501 4.480 0.731 0.000 0.316 102 M C -2.255 173.787 176.300 -0.429 0.000 1.087 102 M CA -0.587 54.533 55.300 -0.300 0.000 0.937 102 M CB 0.984 33.453 32.600 -0.219 0.000 1.668 102 M HN 0.585 nan 8.290 nan 0.000 0.438 103 F N 4.569 124.538 119.950 0.031 0.000 2.556 103 F HA 0.647 5.633 4.527 0.765 0.000 0.314 103 F C -0.990 174.793 175.800 -0.028 0.000 1.106 103 F CA -0.891 57.118 58.000 0.015 0.000 0.911 103 F CB 1.798 40.804 39.000 0.010 0.000 1.190 103 F HN 0.510 nan 8.300 nan 0.000 0.448 104 L N 4.621 125.937 121.223 0.156 0.000 2.305 104 L HA 0.632 5.411 4.340 0.731 0.000 0.284 104 L C -1.182 175.704 176.870 0.027 0.000 1.013 104 L CA -0.453 54.435 54.840 0.080 0.000 0.819 104 L CB 0.942 43.048 42.059 0.079 0.000 1.227 104 L HN 0.516 nan 8.230 nan 0.000 0.417 105 L N 5.037 126.249 121.223 -0.019 0.000 2.317 105 L HA 0.612 5.391 4.340 0.731 0.000 0.281 105 L C -0.198 176.813 176.870 0.234 0.000 1.024 105 L CA -0.657 54.179 54.840 -0.006 0.000 0.810 105 L CB 1.599 43.549 42.059 -0.182 0.000 1.240 105 L HN 0.544 nan 8.230 nan 0.000 0.427 106 K N 1.926 122.468 120.400 0.236 0.000 2.422 106 K HA 0.315 5.073 4.320 0.731 0.000 0.251 106 K C -1.175 175.361 176.600 -0.107 0.000 0.933 106 K CA -0.793 55.582 56.287 0.147 0.000 0.798 106 K CB 2.092 34.625 32.500 0.055 0.000 1.238 106 K HN 0.500 nan 8.250 nan 0.000 0.428 107 N N 3.619 122.012 118.700 -0.513 0.000 2.469 107 N HA 0.282 5.460 4.740 0.731 0.000 0.239 107 N C -1.290 173.982 175.510 -0.397 0.000 1.053 107 N CA -0.189 52.359 53.050 -0.836 0.000 0.937 107 N CB 0.277 37.985 38.487 -1.298 0.000 1.163 107 N HN 0.386 nan 8.380 nan 0.000 0.509 108 I N 2.586 122.996 120.570 -0.266 0.000 2.418 108 I HA 0.259 4.867 4.170 0.731 0.000 0.287 108 I C -0.319 175.719 176.117 -0.132 0.000 1.008 108 I CA -0.892 60.318 61.300 -0.150 0.000 1.104 108 I CB 1.372 39.325 38.000 -0.078 0.000 1.264 108 I HN 0.533 nan 8.210 nan 0.000 0.438 109 N N 4.780 123.412 118.700 -0.113 0.000 2.705 109 N HA -0.222 4.957 4.740 0.731 0.000 0.255 109 N C -0.642 174.804 175.510 -0.107 0.000 1.008 109 N CA 1.011 54.007 53.050 -0.090 0.000 0.742 109 N CB -1.055 37.398 38.487 -0.057 0.000 0.906 109 N HN 0.786 nan 8.380 nan 0.000 0.541 110 D N -1.802 118.506 120.400 -0.153 0.000 2.697 110 D HA -0.089 4.989 4.640 0.731 0.000 0.238 110 D C -0.269 175.925 176.300 -0.176 0.000 1.152 110 D CA 1.549 55.447 54.000 -0.171 0.000 0.666 110 D CB -0.915 39.824 40.800 -0.102 0.000 1.037 110 D HN 0.799 nan 8.370 nan 0.000 0.423 111 A N 0.313 122.979 122.820 -0.255 0.000 2.500 111 A HA 0.465 5.224 4.320 0.731 0.000 0.291 111 A C -1.070 176.377 177.584 -0.229 0.000 1.048 111 A CA -0.878 51.056 52.037 -0.172 0.000 0.791 111 A CB 0.707 19.667 19.000 -0.067 0.000 1.309 111 A HN 0.178 nan 8.150 nan 0.000 0.397 112 W N 2.810 124.100 121.300 -0.017 0.000 2.529 112 W HA 0.434 5.532 4.660 0.730 0.000 0.319 112 W C 0.464 176.965 176.519 -0.030 0.000 1.362 112 W CA 0.200 57.522 57.345 -0.038 0.000 1.348 112 W CB 1.161 30.594 29.460 -0.044 0.000 1.403 112 W HN 0.716 nan 8.180 nan 0.000 0.519 113 V N 1.656 121.666 119.914 0.160 0.000 2.914 113 V HA 0.497 5.056 4.120 0.731 0.000 0.314 113 V C -0.489 175.636 176.094 0.052 0.000 1.084 113 V CA -1.777 60.585 62.300 0.104 0.000 0.963 113 V CB 1.239 33.111 31.823 0.082 0.000 1.025 113 V HN 0.476 nan 8.190 nan 0.000 0.432 114 C N 4.077 123.407 119.300 0.051 0.000 2.373 114 C HA 0.542 5.440 4.460 0.731 0.000 0.354 114 C C 1.938 177.063 174.990 0.225 0.000 1.249 114 C CA 0.663 59.723 59.018 0.070 0.000 1.784 114 C CB -0.240 27.592 27.740 0.154 0.000 2.408 114 C HN 1.212 nan 8.230 nan 0.000 0.542 115 T N 2.256 116.912 114.554 0.170 0.000 3.010 115 T HA 0.121 4.910 4.350 0.731 0.000 0.252 115 T C 0.537 175.360 174.700 0.204 0.000 1.047 115 T CA 0.592 62.799 62.100 0.179 0.000 1.140 115 T CB -0.059 68.879 68.868 0.116 0.000 0.885 115 T HN 0.704 nan 8.240 nan 0.000 0.464 116 N N 1.987 120.803 118.700 0.194 0.000 2.354 116 N HA 0.456 5.634 4.740 0.731 0.000 0.287 116 N C -2.092 173.542 175.510 0.207 0.000 1.016 116 N CA -0.330 52.822 53.050 0.171 0.000 0.871 116 N CB 2.287 40.839 38.487 0.107 0.000 1.299 116 N HN 0.323 nan 8.380 nan 0.000 0.482 117 D N 2.419 122.940 120.400 0.203 0.000 2.896 117 D HA 0.457 5.535 4.640 0.731 0.000 0.241 117 D C -1.189 175.165 176.300 0.089 0.000 1.188 117 D CA -0.256 53.829 54.000 0.142 0.000 0.879 117 D CB 1.492 42.513 40.800 0.367 0.000 1.553 117 D HN 0.336 nan 8.370 nan 0.000 0.515 118 M N 3.626 123.203 119.600 -0.037 0.000 2.151 118 M HA 0.338 5.256 4.480 0.731 0.000 0.290 118 M C -1.357 174.916 176.300 -0.046 0.000 0.965 118 M CA -0.920 54.379 55.300 -0.002 0.000 0.930 118 M CB 2.217 34.778 32.600 -0.064 0.000 1.560 118 M HN 0.325 nan 8.290 nan 0.000 0.438 119 F N 3.458 123.330 119.950 -0.129 0.000 2.469 119 F HA 0.767 5.774 4.527 0.799 0.000 0.332 119 F C -0.715 174.952 175.800 -0.222 0.000 1.103 119 F CA -0.464 57.384 58.000 -0.254 0.000 0.979 119 F CB 1.161 39.802 39.000 -0.598 0.000 1.137 119 F HN 0.545 nan 8.300 nan 0.000 0.463 120 R N 7.128 127.123 120.500 -0.842 0.000 2.510 120 R HA 0.422 5.200 4.340 0.731 0.000 0.287 120 R C -1.765 174.091 176.300 -0.741 0.000 1.084 120 R CA -0.686 55.069 56.100 -0.576 0.000 0.934 120 R CB 1.367 31.619 30.300 -0.080 0.000 1.201 120 R HN 0.854 nan 8.270 nan 0.000 0.431 121 L N 2.988 123.843 121.223 -0.614 0.000 2.473 121 L HA 0.324 5.102 4.340 0.731 0.000 0.268 121 L C 0.679 177.434 176.870 -0.190 0.000 1.215 121 L CA -0.111 54.547 54.840 -0.305 0.000 0.823 121 L CB 0.989 42.999 42.059 -0.082 0.000 1.099 121 L HN 0.845 nan 8.230 nan 0.000 0.483 122 A N 3.126 125.873 122.820 -0.121 0.000 2.520 122 A HA 0.095 4.853 4.320 0.731 0.000 0.235 122 A C 0.793 178.346 177.584 -0.051 0.000 1.065 122 A CA 0.005 51.984 52.037 -0.098 0.000 0.764 122 A CB 0.142 19.110 19.000 -0.054 0.000 1.002 122 A HN 0.815 nan 8.150 nan 0.000 0.502 123 L N 0.175 121.379 121.223 -0.031 0.000 2.509 123 L HA 0.109 4.887 4.340 0.731 0.000 0.222 123 L C 0.686 177.611 176.870 0.091 0.000 1.123 123 L CA 0.418 55.267 54.840 0.016 0.000 0.856 123 L CB -0.282 41.778 42.059 0.002 0.000 0.985 123 L HN 0.841 nan 8.230 nan 0.000 0.456 124 H N -0.343 118.718 119.070 -0.015 0.000 2.690 124 H HA 0.342 5.333 4.556 0.725 0.000 0.368 124 H C -0.126 175.220 175.328 0.031 0.000 1.150 124 H CA -1.151 54.901 56.048 0.008 0.000 1.174 124 H CB 1.205 30.974 29.762 0.011 0.000 1.684 124 H HN -0.024 nan 8.280 nan 0.000 0.538 125 N N 1.759 120.071 118.700 -0.646 0.000 2.849 125 N HA 0.233 5.411 4.740 0.731 0.000 0.307 125 N C -1.343 174.123 175.510 -0.073 0.000 1.370 125 N CA -0.431 52.458 53.050 -0.267 0.000 0.790 125 N CB 0.609 38.970 38.487 -0.209 0.000 1.117 125 N HN 0.427 nan 8.380 nan 0.000 0.495 126 F N -0.901 118.957 119.950 -0.154 0.000 3.482 126 F HA 0.583 5.546 4.527 0.727 0.000 0.383 126 F C -0.565 175.210 175.800 -0.042 0.000 1.242 126 F CA -0.220 57.749 58.000 -0.051 0.000 1.339 126 F CB 0.693 39.683 39.000 -0.017 0.000 1.855 126 F HN 0.870 nan 8.300 nan 0.000 0.731 127 G N 0.000 108.583 108.800 -0.362 0.000 5.446 127 G HA2 0.000 4.398 3.960 0.731 0.000 0.244 127 G HA3 0.000 4.398 3.960 0.731 0.000 0.244 127 G CA 0.000 44.973 45.100 -0.211 0.000 0.502 127 G HN 0.000 nan 8.290 nan 0.000 0.925