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 3nkl_1_A DATA FIRST_RESID 0 DATA SEQUENCE AKKKVLIYGA GSAGLQLANX LRQGKEFHPI AFIDDDRKKH KTTXQGITIY DATA SEQUENCE RPKYLERLIK KHCISTVLLA VPSASQVQKK VIIESLAKLH VEVLTIPNLD DATA SEQUENCE DLVNGKLSIG QLKEVSIDDL LG 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.573 177.584 -0.019 0.000 1.274 0 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 0 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 1 K N 1.413 121.804 120.400 -0.015 0.000 2.319 1 K HA 0.179 4.495 4.320 -0.007 0.000 0.265 1 K C -0.235 176.401 176.600 0.060 0.000 1.000 1 K CA -0.216 56.076 56.287 0.009 0.000 0.943 1 K CB 0.464 32.993 32.500 0.049 0.000 0.950 1 K HN 0.508 nan 8.250 nan 0.000 0.485 2 K N 3.006 123.448 120.400 0.069 0.000 2.447 2 K HA -0.011 4.305 4.320 -0.007 0.000 0.281 2 K C -0.102 176.648 176.600 0.251 0.000 1.031 2 K CA 0.482 56.866 56.287 0.162 0.000 1.019 2 K CB 0.358 32.994 32.500 0.228 0.000 0.918 2 K HN 0.362 nan 8.250 nan 0.000 0.476 3 K N 1.899 122.412 120.400 0.187 0.000 2.298 3 K HA 0.180 4.495 4.320 -0.007 0.000 0.280 3 K C 0.172 176.829 176.600 0.095 0.000 1.032 3 K CA -0.434 55.950 56.287 0.162 0.000 0.958 3 K CB 0.902 33.487 32.500 0.141 0.000 0.978 3 K HN 0.382 nan 8.250 nan 0.000 0.472 4 V N 0.360 120.274 119.914 0.000 0.000 3.040 4 V HA 0.554 4.670 4.120 -0.007 0.000 0.312 4 V C -0.767 175.239 176.094 -0.146 0.000 1.115 4 V CA -1.280 60.968 62.300 -0.088 0.000 0.998 4 V CB 1.459 33.156 31.823 -0.212 0.000 1.042 4 V HN 0.575 nan 8.190 nan 0.000 0.433 5 L N 2.608 123.761 121.223 -0.117 0.000 2.343 5 L HA 0.620 4.956 4.340 -0.007 0.000 0.275 5 L C -0.522 176.277 176.870 -0.119 0.000 1.056 5 L CA -0.573 54.190 54.840 -0.127 0.000 0.804 5 L CB 1.766 43.801 42.059 -0.041 0.000 1.203 5 L HN 0.549 nan 8.230 nan 0.000 0.440 6 I N 1.919 122.402 120.570 -0.145 0.000 2.339 6 I HA 0.183 4.349 4.170 -0.007 0.000 0.290 6 I C -1.025 175.190 176.117 0.164 0.000 0.994 6 I CA -0.530 60.767 61.300 -0.005 0.000 1.191 6 I CB 1.313 39.298 38.000 -0.025 0.000 1.343 6 I HN 0.407 nan 8.210 nan 0.000 0.458 7 Y N 5.773 126.117 120.300 0.073 0.000 2.454 7 Y HA 0.607 5.154 4.550 -0.004 0.000 0.345 7 Y C 0.463 176.418 175.900 0.092 0.000 0.970 7 Y CA -0.681 57.471 58.100 0.087 0.000 1.204 7 Y CB 0.830 39.315 38.460 0.042 0.000 1.122 7 Y HN 0.669 nan 8.280 nan 0.000 0.514 8 G N 3.869 112.830 108.800 0.268 0.000 3.220 8 G HA2 0.287 4.243 3.960 -0.007 0.000 0.636 8 G HA3 0.287 4.243 3.960 -0.007 0.000 0.636 8 G C -0.567 174.358 174.900 0.042 0.000 1.226 8 G CA -0.414 44.790 45.100 0.174 0.000 1.177 8 G HN 1.103 nan 8.290 nan 0.000 0.527 9 A N 1.485 124.221 122.820 -0.139 0.000 2.827 9 A HA 0.786 5.101 4.320 -0.007 0.000 0.300 9 A C 1.358 178.757 177.584 -0.308 0.000 1.237 9 A CA 1.023 52.772 52.037 -0.480 0.000 0.964 9 A CB -0.123 18.450 19.000 -0.713 0.000 1.143 9 A HN 1.915 nan 8.150 nan 0.000 0.554 10 G N -0.941 107.766 108.800 -0.156 0.000 2.509 10 G HA2 0.323 4.278 3.960 -0.007 0.000 0.269 10 G HA3 0.323 4.278 3.960 -0.007 0.000 0.269 10 G C 1.255 176.095 174.900 -0.100 0.000 1.416 10 G CA 0.576 45.613 45.100 -0.105 0.000 1.052 10 G HN 0.318 nan 8.290 nan 0.000 0.542 11 S N -0.850 114.814 115.700 -0.060 0.000 2.356 11 S HA -0.108 4.357 4.470 -0.007 0.000 0.223 11 S C 2.665 177.250 174.600 -0.024 0.000 1.032 11 S CA 2.025 60.199 58.200 -0.044 0.000 1.005 11 S CB -0.719 62.465 63.200 -0.027 0.000 0.867 11 S HN 0.866 nan 8.310 nan 0.000 0.449 12 A N 0.881 123.695 122.820 -0.009 0.000 1.877 12 A HA 0.099 4.415 4.320 -0.007 0.000 0.216 12 A C 2.400 180.006 177.584 0.036 0.000 1.186 12 A CA 1.921 53.967 52.037 0.014 0.000 0.620 12 A CB -1.743 17.268 19.000 0.018 0.000 0.822 12 A HN 0.651 nan 8.150 nan 0.000 0.443 13 G N -0.461 108.362 108.800 0.037 0.000 2.418 13 G HA2 -0.104 3.851 3.960 -0.007 0.000 0.217 13 G HA3 -0.104 3.851 3.960 -0.007 0.000 0.217 13 G C 1.420 176.427 174.900 0.178 0.000 1.158 13 G CA 1.206 46.377 45.100 0.119 0.000 0.771 13 G HN 0.355 nan 8.290 nan 0.000 0.545 14 L N 0.349 121.571 121.223 -0.002 0.000 2.046 14 L HA -0.058 4.277 4.340 -0.007 0.000 0.208 14 L C 3.077 180.003 176.870 0.092 0.000 1.077 14 L CA 1.547 56.402 54.840 0.025 0.000 0.747 14 L CB -0.645 41.353 42.059 -0.102 0.000 0.896 14 L HN 0.283 nan 8.230 nan 0.000 0.432 15 Q N -1.182 118.649 119.800 0.052 0.000 2.084 15 Q HA -0.226 4.110 4.340 -0.007 0.000 0.202 15 Q C 2.248 178.290 176.000 0.069 0.000 0.978 15 Q CA 1.321 57.154 55.803 0.050 0.000 0.844 15 Q CB -0.366 28.390 28.738 0.031 0.000 0.898 15 Q HN 0.343 nan 8.270 nan 0.000 0.426 16 L N 0.830 122.104 121.223 0.085 0.000 2.017 16 L HA -0.155 4.181 4.340 -0.007 0.000 0.208 16 L C 2.203 179.123 176.870 0.083 0.000 1.073 16 L CA 2.134 57.023 54.840 0.081 0.000 0.745 16 L CB -0.803 41.304 42.059 0.079 0.000 0.894 16 L HN 0.125 nan 8.230 nan 0.000 0.432 17 A N -0.404 122.493 122.820 0.128 0.000 1.908 17 A HA -0.199 4.116 4.320 -0.007 0.000 0.218 17 A C 1.655 179.274 177.584 0.059 0.000 1.181 17 A CA 1.306 53.383 52.037 0.068 0.000 0.627 17 A CB -0.954 18.135 19.000 0.148 0.000 0.818 17 A HN 0.672 nan 8.150 nan 0.000 0.445 21 R N 0.865 121.402 120.500 0.062 0.000 2.091 21 R HA -0.203 4.133 4.340 -0.007 0.000 0.238 21 R C 1.867 178.207 176.300 0.066 0.000 1.136 21 R CA 1.942 58.085 56.100 0.071 0.000 0.959 21 R CB -0.040 30.292 30.300 0.053 0.000 0.856 21 R HN 0.256 nan 8.270 nan 0.000 0.437 22 Q N -0.620 119.212 119.800 0.052 0.000 2.230 22 Q HA 0.031 4.367 4.340 -0.007 0.000 0.202 22 Q C 0.853 176.874 176.000 0.035 0.000 0.963 22 Q CA 1.089 56.916 55.803 0.040 0.000 0.866 22 Q CB -0.009 28.750 28.738 0.034 0.000 0.931 22 Q HN 0.342 nan 8.270 nan 0.000 0.452 23 G N -0.336 108.489 108.800 0.042 0.000 2.535 23 G HA2 0.185 4.140 3.960 -0.007 0.000 0.282 23 G HA3 0.185 4.140 3.960 -0.007 0.000 0.282 23 G C -0.148 174.760 174.900 0.013 0.000 1.350 23 G CA -0.437 44.679 45.100 0.028 0.000 1.039 23 G HN 0.151 nan 8.290 nan 0.000 0.509 24 K N -1.075 119.314 120.400 -0.017 0.000 2.413 24 K HA 0.176 4.491 4.320 -0.007 0.000 0.204 24 K C 1.224 177.767 176.600 -0.096 0.000 1.041 24 K CA 0.056 56.319 56.287 -0.040 0.000 1.082 24 K CB 1.263 33.739 32.500 -0.039 0.000 0.871 24 K HN 0.613 nan 8.250 nan 0.000 0.535 25 E N 0.047 120.157 120.200 -0.150 0.000 2.228 25 E HA 0.124 4.469 4.350 -0.007 0.000 0.197 25 E C -0.576 175.731 176.600 -0.490 0.000 0.909 25 E CA 0.352 56.513 56.400 -0.398 0.000 0.911 25 E CB 0.510 29.850 29.700 -0.601 0.000 0.887 25 E HN -0.016 nan 8.360 nan 0.000 0.481 26 F N -0.166 119.803 119.950 0.031 0.000 2.563 26 F HA 0.346 4.870 4.527 -0.005 0.000 0.316 26 F C -0.432 175.408 175.800 0.066 0.000 1.076 26 F CA -0.981 57.041 58.000 0.035 0.000 0.921 26 F CB 1.705 40.709 39.000 0.006 0.000 1.209 26 F HN 0.015 nan 8.300 nan 0.000 0.462 27 H N 3.000 122.176 119.070 0.177 0.000 2.638 27 H HA 0.490 5.042 4.556 -0.007 0.000 0.317 27 H C -2.890 172.437 175.328 -0.002 0.000 1.006 27 H CA -2.701 53.383 56.048 0.060 0.000 1.222 27 H CB 1.566 31.345 29.762 0.028 0.000 1.419 27 H HN 0.145 nan 8.280 nan 0.000 0.489 28 P HA 0.032 nan 4.420 nan 0.000 0.275 28 P C 0.662 177.540 177.300 -0.704 0.000 1.276 28 P CA -0.071 62.724 63.100 -0.508 0.000 0.782 28 P CB 0.394 31.824 31.700 -0.449 0.000 0.851 29 I N 2.485 122.751 120.570 -0.508 0.000 2.867 29 I HA 0.435 4.600 4.170 -0.007 0.000 0.265 29 I C 0.406 176.318 176.117 -0.343 0.000 1.162 29 I CA 0.699 61.740 61.300 -0.432 0.000 1.471 29 I CB 0.100 37.859 38.000 -0.401 0.000 1.123 29 I HN 0.261 nan 8.210 nan 0.000 0.440 30 A N -0.735 121.878 122.820 -0.345 0.000 2.566 30 A HA 0.650 4.966 4.320 -0.007 0.000 0.290 30 A C -1.600 175.786 177.584 -0.329 0.000 1.071 30 A CA -0.572 51.330 52.037 -0.225 0.000 0.658 30 A CB 0.064 19.121 19.000 0.095 0.000 1.285 30 A HN 0.146 nan 8.150 nan 0.000 0.427 31 F N 0.481 120.418 119.950 -0.021 0.000 2.470 31 F HA 0.685 5.206 4.527 -0.009 0.000 0.329 31 F C 0.310 176.081 175.800 -0.048 0.000 1.072 31 F CA -0.731 57.236 58.000 -0.055 0.000 0.989 31 F CB 1.486 40.434 39.000 -0.085 0.000 1.193 31 F HN 0.260 nan 8.300 nan 0.000 0.481 32 I N 1.701 122.289 120.570 0.030 0.000 2.493 32 I HA 0.355 4.520 4.170 -0.007 0.000 0.298 32 I C -0.799 175.126 176.117 -0.320 0.000 0.998 32 I CA -0.513 60.651 61.300 -0.227 0.000 1.137 32 I CB 1.600 39.224 38.000 -0.626 0.000 1.310 32 I HN 0.573 nan 8.210 nan 0.000 0.445 33 D N 4.057 124.323 120.400 -0.224 0.000 2.927 33 D HA 0.163 4.799 4.640 -0.007 0.000 0.219 33 D C -0.275 175.998 176.300 -0.045 0.000 1.248 33 D CA -0.298 53.630 54.000 -0.120 0.000 0.861 33 D CB 2.420 43.175 40.800 -0.075 0.000 1.677 33 D HN 0.423 nan 8.370 nan 0.000 0.511 34 D N 0.769 121.194 120.400 0.041 0.000 2.310 34 D HA -0.098 4.537 4.640 -0.007 0.000 0.212 34 D C 0.311 176.626 176.300 0.025 0.000 0.965 34 D CA 0.661 54.698 54.000 0.061 0.000 0.879 34 D CB 0.288 41.151 40.800 0.106 0.000 0.921 34 D HN 0.319 nan 8.370 nan 0.000 0.510 35 D N 0.948 121.353 120.400 0.009 0.000 2.344 35 D HA 0.035 4.671 4.640 -0.007 0.000 0.253 35 D C 1.190 177.490 176.300 -0.001 0.000 1.255 35 D CA -0.123 53.876 54.000 -0.002 0.000 0.894 35 D CB 0.516 41.306 40.800 -0.017 0.000 1.067 35 D HN -0.091 nan 8.370 nan 0.000 0.492 36 R N 2.623 123.123 120.500 0.000 0.000 2.139 36 R HA -0.144 4.192 4.340 -0.007 0.000 0.243 36 R C 1.690 178.006 176.300 0.027 0.000 1.145 36 R CA 1.171 57.274 56.100 0.005 0.000 0.976 36 R CB 0.204 30.499 30.300 -0.008 0.000 0.866 36 R HN 0.423 nan 8.270 nan 0.000 0.449 37 K N 0.329 120.732 120.400 0.006 0.000 2.283 37 K HA -0.107 4.209 4.320 -0.007 0.000 0.202 37 K C 1.477 178.067 176.600 -0.016 0.000 1.048 37 K CA 0.983 57.268 56.287 -0.003 0.000 0.948 37 K CB 0.120 32.611 32.500 -0.015 0.000 0.742 37 K HN 0.164 nan 8.250 nan 0.000 0.458 38 K N 0.097 120.483 120.400 -0.023 0.000 2.393 38 K HA -0.013 4.303 4.320 -0.007 0.000 0.193 38 K C 0.174 176.733 176.600 -0.068 0.000 1.026 38 K CA -0.115 56.134 56.287 -0.064 0.000 1.064 38 K CB 0.027 32.472 32.500 -0.092 0.000 0.833 38 K HN 0.112 nan 8.250 nan 0.000 0.521 39 H N 2.425 121.423 119.070 -0.120 0.000 3.070 39 H HA -0.042 4.511 4.556 -0.006 0.000 0.313 39 H C -0.075 175.134 175.328 -0.198 0.000 0.997 39 H CA 0.868 56.824 56.048 -0.154 0.000 1.438 39 H CB 0.125 29.829 29.762 -0.096 0.000 1.455 39 H HN 0.038 nan 8.280 nan 0.000 0.575 40 K N 1.458 121.384 120.400 -0.790 0.000 3.209 40 K HA -0.200 4.115 4.320 -0.007 0.000 0.289 40 K C -0.080 176.283 176.600 -0.394 0.000 1.191 40 K CA 1.089 56.950 56.287 -0.711 0.000 0.851 40 K CB -1.706 30.394 32.500 -0.667 0.000 1.242 40 K HN 0.866 nan 8.250 nan 0.000 0.480 41 T N -2.901 111.470 114.554 -0.305 0.000 2.902 41 T HA 0.498 4.844 4.350 -0.007 0.000 0.280 41 T C 0.595 175.180 174.700 -0.191 0.000 0.992 41 T CA -0.587 61.393 62.100 -0.200 0.000 1.015 41 T CB 1.968 70.747 68.868 -0.148 0.000 1.044 41 T HN 0.041 nan 8.240 nan 0.000 0.520 45 G N 1.553 110.388 108.800 0.058 0.000 2.189 45 G HA2 -0.304 3.651 3.960 -0.007 0.000 0.267 45 G HA3 -0.304 3.651 3.960 -0.007 0.000 0.267 45 G C 0.375 175.289 174.900 0.023 0.000 0.975 45 G CA 0.944 46.064 45.100 0.033 0.000 0.644 45 G HN 0.506 nan 8.290 nan 0.000 0.537 46 I N -3.486 117.109 120.570 0.042 0.000 3.145 46 I HA 0.803 4.969 4.170 -0.007 0.000 0.313 46 I C 0.006 176.137 176.117 0.023 0.000 1.122 46 I CA -1.181 60.120 61.300 0.002 0.000 0.987 46 I CB 1.770 39.706 38.000 -0.107 0.000 1.236 46 I HN -0.068 nan 8.210 nan 0.000 0.453 47 T N 3.371 117.897 114.554 -0.046 0.000 2.889 47 T HA 0.580 4.925 4.350 -0.007 0.000 0.291 47 T C -0.068 174.502 174.700 -0.218 0.000 0.995 47 T CA -0.128 61.839 62.100 -0.223 0.000 1.092 47 T CB 1.080 69.703 68.868 -0.409 0.000 0.954 47 T HN 0.330 nan 8.240 nan 0.000 0.506 48 I N 2.563 122.933 120.570 -0.333 0.000 2.412 48 I HA 0.445 4.610 4.170 -0.007 0.000 0.296 48 I C -0.970 174.853 176.117 -0.491 0.000 0.987 48 I CA -0.800 60.377 61.300 -0.205 0.000 1.180 48 I CB 1.004 38.914 38.000 -0.150 0.000 1.340 48 I HN 0.588 nan 8.210 nan 0.000 0.455 49 Y N 4.299 124.562 120.300 -0.062 0.000 2.512 49 Y HA 0.508 5.053 4.550 -0.009 0.000 0.348 49 Y C 0.141 176.066 175.900 0.040 0.000 0.990 49 Y CA -1.225 56.839 58.100 -0.060 0.000 1.033 49 Y CB 1.157 39.498 38.460 -0.197 0.000 1.259 49 Y HN 0.355 nan 8.280 nan 0.000 0.461 50 R N 2.477 123.166 120.500 0.315 0.000 2.811 50 R HA 0.048 4.384 4.340 -0.007 0.000 0.265 50 R C -1.800 174.574 176.300 0.124 0.000 1.026 50 R CA -1.663 54.482 56.100 0.076 0.000 1.142 50 R CB -0.070 30.149 30.300 -0.135 0.000 1.027 50 R HN 0.435 nan 8.270 nan 0.000 0.465 51 P HA -0.141 nan 4.420 nan 0.000 0.225 51 P C 0.662 178.041 177.300 0.131 0.000 1.148 51 P CA 1.315 64.466 63.100 0.084 0.000 0.779 51 P CB 0.067 31.851 31.700 0.140 0.000 0.780 52 K N -0.896 119.592 120.400 0.147 0.000 2.280 52 K HA -0.157 4.158 4.320 -0.007 0.000 0.202 52 K C 1.371 178.025 176.600 0.089 0.000 1.047 52 K CA 1.260 57.610 56.287 0.105 0.000 0.942 52 K CB -1.020 31.527 32.500 0.078 0.000 0.739 52 K HN 0.187 nan 8.250 nan 0.000 0.457 53 Y N 1.146 121.449 120.300 0.004 0.000 2.490 53 Y HA 0.116 4.660 4.550 -0.009 0.000 0.281 53 Y C 1.948 177.807 175.900 -0.069 0.000 1.174 53 Y CA -0.282 57.787 58.100 -0.053 0.000 1.295 53 Y CB 0.138 38.525 38.460 -0.120 0.000 1.062 53 Y HN -0.028 nan 8.280 nan 0.000 0.522 54 L N 0.152 121.434 121.223 0.099 0.000 1.971 54 L HA -0.301 4.035 4.340 -0.007 0.000 0.215 54 L C 2.545 179.438 176.870 0.039 0.000 1.072 54 L CA 1.979 56.861 54.840 0.071 0.000 0.758 54 L CB -0.253 41.864 42.059 0.096 0.000 0.889 54 L HN 0.303 nan 8.230 nan 0.000 0.433 55 E N 0.055 120.265 120.200 0.017 0.000 2.077 55 E HA -0.270 4.076 4.350 -0.007 0.000 0.193 55 E C 2.293 178.885 176.600 -0.013 0.000 0.989 55 E CA 1.309 57.712 56.400 0.005 0.000 0.800 55 E CB 0.003 29.700 29.700 -0.006 0.000 0.746 55 E HN 0.434 nan 8.360 nan 0.000 0.452 56 R N 0.359 120.827 120.500 -0.052 0.000 2.115 56 R HA -0.118 4.217 4.340 -0.007 0.000 0.230 56 R C 2.236 178.514 176.300 -0.037 0.000 1.111 56 R CA 1.338 57.394 56.100 -0.073 0.000 0.976 56 R CB -0.532 29.678 30.300 -0.149 0.000 0.870 56 R HN 0.232 nan 8.270 nan 0.000 0.445 57 L N 0.689 121.911 121.223 -0.002 0.000 2.131 57 L HA -0.011 4.325 4.340 -0.007 0.000 0.206 57 L C 2.564 179.511 176.870 0.128 0.000 1.087 57 L CA 0.849 55.740 54.840 0.085 0.000 0.767 57 L CB -0.266 41.821 42.059 0.045 0.000 0.917 57 L HN 0.130 nan 8.230 nan 0.000 0.441 58 I N -0.066 120.547 120.570 0.072 0.000 2.208 58 I HA -0.321 3.844 4.170 -0.007 0.000 0.245 58 I C 2.477 178.630 176.117 0.060 0.000 1.097 58 I CA 1.532 62.876 61.300 0.074 0.000 1.363 58 I CB -0.221 37.814 38.000 0.058 0.000 1.051 58 I HN 0.217 nan 8.210 nan 0.000 0.413 59 K N 0.476 120.892 120.400 0.026 0.000 2.103 59 K HA -0.175 4.140 4.320 -0.007 0.000 0.204 59 K C 2.163 178.743 176.600 -0.035 0.000 1.052 59 K CA 0.918 57.206 56.287 0.001 0.000 0.945 59 K CB -0.128 32.365 32.500 -0.012 0.000 0.722 59 K HN 0.200 nan 8.250 nan 0.000 0.443 60 K N 0.575 120.926 120.400 -0.082 0.000 2.057 60 K HA -0.158 4.158 4.320 -0.007 0.000 0.207 60 K C 1.376 177.790 176.600 -0.309 0.000 1.049 60 K CA 1.330 57.478 56.287 -0.232 0.000 0.931 60 K CB 0.092 32.376 32.500 -0.360 0.000 0.714 60 K HN 0.281 nan 8.250 nan 0.000 0.440 61 H N -1.200 117.877 119.070 0.010 0.000 2.586 61 H HA 0.158 4.709 4.556 -0.008 0.000 0.273 61 H C 0.226 175.571 175.328 0.028 0.000 0.997 61 H CA 0.434 56.496 56.048 0.024 0.000 1.177 61 H CB -0.071 29.709 29.762 0.029 0.000 1.471 61 H HN 0.229 nan 8.280 nan 0.000 0.538 62 C N 1.830 121.187 119.300 0.095 0.000 4.056 62 C HA -0.191 4.264 4.460 -0.007 0.000 0.302 62 C C 0.884 175.928 174.990 0.091 0.000 1.356 62 C CA -0.199 58.863 59.018 0.073 0.000 2.074 62 C CB -3.172 24.601 27.740 0.055 0.000 1.328 62 C HN 0.373 nan 8.230 nan 0.000 0.684 63 I N 1.603 122.233 120.570 0.100 0.000 2.395 63 I HA 0.251 4.416 4.170 -0.007 0.000 0.289 63 I C 1.182 177.341 176.117 0.071 0.000 1.023 63 I CA 0.835 62.187 61.300 0.086 0.000 1.350 63 I CB 1.321 39.365 38.000 0.074 0.000 1.409 63 I HN 0.522 nan 8.210 nan 0.000 0.507 64 S N 2.011 117.753 115.700 0.071 0.000 2.578 64 S HA 0.262 4.727 4.470 -0.007 0.000 0.231 64 S C 0.334 174.969 174.600 0.059 0.000 0.994 64 S CA -0.298 57.942 58.200 0.067 0.000 0.956 64 S CB 0.236 63.477 63.200 0.068 0.000 0.870 64 S HN 0.597 nan 8.310 nan 0.000 0.494 65 T N 1.675 116.255 114.554 0.043 0.000 2.971 65 T HA 0.589 4.934 4.350 -0.007 0.000 0.304 65 T C -1.241 173.434 174.700 -0.043 0.000 1.038 65 T CA -0.455 61.647 62.100 0.004 0.000 1.007 65 T CB 2.001 70.876 68.868 0.011 0.000 1.055 65 T HN 0.058 nan 8.240 nan 0.000 0.451 66 V N 4.370 124.258 119.914 -0.043 0.000 2.604 66 V HA 0.559 4.674 4.120 -0.007 0.000 0.305 66 V C -0.536 175.516 176.094 -0.071 0.000 1.043 66 V CA -0.917 61.361 62.300 -0.037 0.000 0.888 66 V CB 1.809 33.657 31.823 0.041 0.000 0.995 66 V HN 0.708 nan 8.190 nan 0.000 0.429 67 L N 4.958 126.126 121.223 -0.092 0.000 2.282 67 L HA 0.512 4.847 4.340 -0.007 0.000 0.288 67 L C -0.857 176.014 176.870 0.002 0.000 1.033 67 L CA -0.739 54.040 54.840 -0.101 0.000 0.807 67 L CB 1.462 43.409 42.059 -0.187 0.000 1.209 67 L HN 0.350 nan 8.230 nan 0.000 0.423 68 L N 3.505 124.727 121.223 -0.002 0.000 2.265 68 L HA 0.498 4.834 4.340 -0.007 0.000 0.288 68 L C 0.341 177.233 176.870 0.037 0.000 1.058 68 L CA 0.198 55.052 54.840 0.023 0.000 0.809 68 L CB 1.249 43.288 42.059 -0.033 0.000 1.179 68 L HN 0.737 nan 8.230 nan 0.000 0.429 69 A N 4.296 127.165 122.820 0.082 0.000 3.317 69 A HA 0.559 4.875 4.320 -0.007 0.000 0.307 69 A C -0.373 177.255 177.584 0.074 0.000 1.003 69 A CA -0.274 51.805 52.037 0.070 0.000 0.882 69 A CB 0.318 19.371 19.000 0.090 0.000 1.136 69 A HN 0.543 nan 8.150 nan 0.000 0.488 70 V N -1.059 118.883 119.914 0.047 0.000 2.572 70 V HA 0.378 4.493 4.120 -0.007 0.000 0.274 70 V C -1.666 174.436 176.094 0.014 0.000 1.075 70 V CA -0.966 61.358 62.300 0.040 0.000 1.237 70 V CB 0.432 32.280 31.823 0.043 0.000 1.517 70 V HN 0.346 nan 8.190 nan 0.000 0.616 71 P HA -0.084 nan 4.420 nan 0.000 0.220 71 P C 1.336 178.637 177.300 0.002 0.000 1.148 71 P CA 1.905 65.008 63.100 0.005 0.000 0.803 71 P CB 0.252 31.956 31.700 0.006 0.000 0.782 72 S N -1.919 113.784 115.700 0.003 0.000 2.577 72 S HA 0.445 4.910 4.470 -0.007 0.000 0.219 72 S C 0.991 175.592 174.600 0.001 0.000 0.962 72 S CA -0.432 57.769 58.200 0.001 0.000 0.921 72 S CB -0.538 62.662 63.200 -0.001 0.000 0.789 72 S HN 0.176 nan 8.310 nan 0.000 0.497 73 A N 2.460 125.282 122.820 0.003 0.000 2.386 73 A HA 0.608 4.923 4.320 -0.007 0.000 0.248 73 A C 0.828 178.408 177.584 -0.006 0.000 1.082 73 A CA -0.116 51.922 52.037 0.001 0.000 0.789 73 A CB 0.059 19.059 19.000 0.000 0.000 1.025 73 A HN 0.767 nan 8.150 nan 0.000 0.490 74 S N 0.588 116.284 115.700 -0.006 0.000 2.596 74 S HA 0.084 4.550 4.470 -0.007 0.000 0.260 74 S C 0.939 175.530 174.600 -0.014 0.000 1.336 74 S CA 0.518 58.712 58.200 -0.008 0.000 0.993 74 S CB 0.579 63.775 63.200 -0.007 0.000 0.923 74 S HN 0.787 nan 8.310 nan 0.000 0.567 75 Q N 0.571 120.362 119.800 -0.014 0.000 2.119 75 Q HA -0.041 4.295 4.340 -0.007 0.000 0.201 75 Q C 1.851 177.837 176.000 -0.022 0.000 0.972 75 Q CA 1.782 57.573 55.803 -0.019 0.000 0.847 75 Q CB -1.019 27.709 28.738 -0.015 0.000 0.903 75 Q HN 0.643 nan 8.270 nan 0.000 0.433 76 V N 0.577 120.481 119.914 -0.017 0.000 2.332 76 V HA -0.271 3.845 4.120 -0.007 0.000 0.248 76 V C 2.337 178.418 176.094 -0.022 0.000 1.055 76 V CA 2.118 64.407 62.300 -0.017 0.000 1.038 76 V CB -0.601 31.215 31.823 -0.011 0.000 0.651 76 V HN 0.430 nan 8.190 nan 0.000 0.450 77 Q N 0.494 120.281 119.800 -0.021 0.000 2.119 77 Q HA -0.194 4.142 4.340 -0.007 0.000 0.201 77 Q C 2.198 178.167 176.000 -0.053 0.000 0.972 77 Q CA 1.927 57.715 55.803 -0.025 0.000 0.847 77 Q CB -0.398 28.334 28.738 -0.010 0.000 0.903 77 Q HN 0.589 nan 8.270 nan 0.000 0.433 78 K N -0.097 120.269 120.400 -0.056 0.000 2.147 78 K HA -0.179 4.137 4.320 -0.007 0.000 0.205 78 K C 2.011 178.555 176.600 -0.092 0.000 1.049 78 K CA 1.352 57.587 56.287 -0.085 0.000 0.936 78 K CB -0.077 32.386 32.500 -0.063 0.000 0.722 78 K HN 0.133 nan 8.250 nan 0.000 0.446 79 K N 0.299 120.661 120.400 -0.064 0.000 2.001 79 K HA -0.110 4.206 4.320 -0.007 0.000 0.208 79 K C 1.857 178.419 176.600 -0.063 0.000 1.048 79 K CA 1.376 57.629 56.287 -0.056 0.000 0.932 79 K CB -0.032 32.445 32.500 -0.038 0.000 0.715 79 K HN -0.035 nan 8.250 nan 0.000 0.437 80 V N 1.805 121.685 119.914 -0.056 0.000 2.324 80 V HA -0.302 3.814 4.120 -0.007 0.000 0.250 80 V C 2.298 178.344 176.094 -0.081 0.000 1.060 80 V CA 1.998 64.268 62.300 -0.051 0.000 1.042 80 V CB -0.373 31.431 31.823 -0.030 0.000 0.650 80 V HN 0.341 nan 8.190 nan 0.000 0.450 81 I N -0.649 119.835 120.570 -0.143 0.000 2.179 81 I HA -0.261 3.905 4.170 -0.007 0.000 0.242 81 I C 2.272 178.255 176.117 -0.223 0.000 1.088 81 I CA 1.852 62.987 61.300 -0.275 0.000 1.357 81 I CB -0.329 37.342 38.000 -0.549 0.000 1.051 81 I HN 0.220 nan 8.210 nan 0.000 0.409 82 I N 0.528 120.995 120.570 -0.171 0.000 2.226 82 I HA -0.281 3.885 4.170 -0.007 0.000 0.245 82 I C 2.417 178.483 176.117 -0.085 0.000 1.100 82 I CA 1.512 62.740 61.300 -0.121 0.000 1.374 82 I CB -0.351 37.595 38.000 -0.091 0.000 1.057 82 I HN 0.238 nan 8.210 nan 0.000 0.413 83 E N 0.382 120.538 120.200 -0.072 0.000 2.110 83 E HA -0.217 4.128 4.350 -0.007 0.000 0.193 83 E C 2.279 178.846 176.600 -0.055 0.000 0.988 83 E CA 1.685 58.051 56.400 -0.056 0.000 0.804 83 E CB -0.105 29.569 29.700 -0.044 0.000 0.745 83 E HN 0.549 nan 8.360 nan 0.000 0.458 84 S N 0.593 116.263 115.700 -0.050 0.000 2.402 84 S HA -0.088 4.378 4.470 -0.007 0.000 0.229 84 S C 2.007 176.593 174.600 -0.024 0.000 1.021 84 S CA 0.627 58.813 58.200 -0.024 0.000 0.974 84 S CB -0.277 62.929 63.200 0.012 0.000 0.800 84 S HN 0.163 nan 8.310 nan 0.000 0.484 85 L N 1.064 122.266 121.223 -0.036 0.000 2.131 85 L HA 0.167 4.502 4.340 -0.007 0.000 0.206 85 L C 3.163 179.996 176.870 -0.062 0.000 1.087 85 L CA 0.839 55.665 54.840 -0.023 0.000 0.767 85 L CB -0.731 41.316 42.059 -0.020 0.000 0.917 85 L HN 0.448 nan 8.230 nan 0.000 0.441 86 A N 0.361 123.135 122.820 -0.078 0.000 1.940 86 A HA -0.232 4.084 4.320 -0.007 0.000 0.219 86 A C 2.274 179.729 177.584 -0.215 0.000 1.176 86 A CA 1.658 53.632 52.037 -0.105 0.000 0.631 86 A CB -0.348 18.607 19.000 -0.076 0.000 0.814 86 A HN 0.306 nan 8.150 nan 0.000 0.446 87 K N -0.593 119.691 120.400 -0.194 0.000 2.280 87 K HA 0.029 4.344 4.320 -0.007 0.000 0.202 87 K C 1.072 177.429 176.600 -0.404 0.000 1.047 87 K CA 0.926 57.053 56.287 -0.267 0.000 0.942 87 K CB -0.231 32.194 32.500 -0.126 0.000 0.739 87 K HN 0.482 nan 8.250 nan 0.000 0.457 88 L N 0.079 121.151 121.223 -0.252 0.000 2.611 88 L HA 0.097 4.433 4.340 -0.007 0.000 0.229 88 L C -0.617 176.226 176.870 -0.045 0.000 1.137 88 L CA -0.127 54.642 54.840 -0.119 0.000 0.901 88 L CB -0.602 41.448 42.059 -0.015 0.000 1.098 88 L HN 0.319 nan 8.230 nan 0.000 0.456 89 H N -1.305 117.774 119.070 0.015 0.000 2.672 89 H HA -0.111 4.443 4.556 -0.003 0.000 0.325 89 H C -0.280 175.059 175.328 0.019 0.000 1.158 89 H CA 0.467 56.524 56.048 0.015 0.000 1.134 89 H CB -1.631 28.139 29.762 0.013 0.000 1.553 89 H HN 0.240 nan 8.280 nan 0.000 0.419 90 V N -2.570 117.388 119.914 0.074 0.000 2.864 90 V HA 0.468 4.584 4.120 -0.007 0.000 0.314 90 V C 0.556 176.675 176.094 0.042 0.000 1.073 90 V CA -1.235 61.101 62.300 0.061 0.000 0.956 90 V CB 2.361 34.211 31.823 0.045 0.000 1.023 90 V HN 0.424 nan 8.190 nan 0.000 0.435 91 E N 1.533 121.758 120.200 0.041 0.000 2.360 91 E HA 0.430 4.776 4.350 -0.007 0.000 0.269 91 E C -1.241 175.363 176.600 0.008 0.000 1.022 91 E CA -0.372 56.046 56.400 0.029 0.000 0.887 91 E CB 1.481 31.206 29.700 0.042 0.000 0.990 91 E HN 0.688 nan 8.360 nan 0.000 0.426 92 V N 6.506 126.418 119.914 -0.002 0.000 2.378 92 V HA 0.325 4.440 4.120 -0.007 0.000 0.288 92 V C -0.073 176.008 176.094 -0.022 0.000 1.016 92 V CA -0.668 61.620 62.300 -0.020 0.000 0.840 92 V CB 1.079 32.885 31.823 -0.028 0.000 0.994 92 V HN 0.595 nan 8.190 nan 0.000 0.431 93 L N 3.534 124.732 121.223 -0.041 0.000 2.331 93 L HA 0.756 5.091 4.340 -0.007 0.000 0.275 93 L C 0.158 177.005 176.870 -0.038 0.000 1.022 93 L CA -0.288 54.531 54.840 -0.035 0.000 0.812 93 L CB 2.157 44.185 42.059 -0.051 0.000 1.257 93 L HN 0.633 nan 8.230 nan 0.000 0.435 94 T N 2.254 116.796 114.554 -0.021 0.000 2.887 94 T HA 0.579 4.924 4.350 -0.007 0.000 0.288 94 T C -0.226 174.471 174.700 -0.004 0.000 1.021 94 T CA -0.657 61.433 62.100 -0.017 0.000 1.000 94 T CB 1.091 69.948 68.868 -0.018 0.000 1.034 94 T HN 0.480 nan 8.240 nan 0.000 0.467 95 I N 2.176 122.747 120.570 0.001 0.000 3.269 95 I HA 0.562 4.728 4.170 -0.007 0.000 0.287 95 I C -2.420 173.703 176.117 0.009 0.000 1.152 95 I CA -2.299 59.007 61.300 0.011 0.000 1.263 95 I CB -0.040 37.970 38.000 0.018 0.000 1.439 95 I HN 0.381 nan 8.210 nan 0.000 0.637 96 P HA 0.111 nan 4.420 nan 0.000 0.272 96 P C -1.013 176.290 177.300 0.005 0.000 1.240 96 P CA -0.222 62.883 63.100 0.009 0.000 0.791 96 P CB 0.284 31.990 31.700 0.011 0.000 0.978 97 N N 0.551 119.253 118.700 0.003 0.000 2.340 97 N HA -0.034 4.702 4.740 -0.007 0.000 0.236 97 N C 1.136 176.647 175.510 0.002 0.000 1.296 97 N CA -0.270 52.781 53.050 0.001 0.000 0.896 97 N CB -0.086 38.401 38.487 -0.001 0.000 1.127 97 N HN 0.327 nan 8.380 nan 0.000 0.442 98 L N 1.364 122.587 121.223 0.001 0.000 2.012 98 L HA -0.169 4.166 4.340 -0.007 0.000 0.210 98 L C 1.343 178.213 176.870 0.001 0.000 1.073 98 L CA 1.925 56.766 54.840 0.001 0.000 0.748 98 L CB -0.503 41.556 42.059 -0.000 0.000 0.891 98 L HN 0.441 nan 8.230 nan 0.000 0.431 99 D N -0.287 120.113 120.400 0.001 0.000 2.144 99 D HA -0.174 4.461 4.640 -0.007 0.000 0.199 99 D C 1.784 178.086 176.300 0.002 0.000 0.984 99 D CA 1.349 55.350 54.000 0.001 0.000 0.834 99 D CB -0.229 40.571 40.800 0.000 0.000 0.955 99 D HN 0.431 nan 8.370 nan 0.000 0.465 100 D N -0.188 120.214 120.400 0.003 0.000 2.219 100 D HA -0.042 4.593 4.640 -0.007 0.000 0.205 100 D C 2.286 178.589 176.300 0.006 0.000 0.970 100 D CA 0.254 54.257 54.000 0.005 0.000 0.851 100 D CB -0.017 40.786 40.800 0.006 0.000 0.943 100 D HN 0.254 nan 8.370 nan 0.000 0.488 101 L N 0.484 121.710 121.223 0.006 0.000 2.023 101 L HA -0.097 4.238 4.340 -0.007 0.000 0.205 101 L C 2.648 179.521 176.870 0.005 0.000 1.073 101 L CA 0.860 55.704 54.840 0.007 0.000 0.745 101 L CB -0.601 41.462 42.059 0.007 0.000 0.900 101 L HN 0.009 nan 8.230 nan 0.000 0.435 102 V N -0.836 119.081 119.914 0.003 0.000 2.548 102 V HA -0.165 3.950 4.120 -0.007 0.000 0.249 102 V C 2.055 178.150 176.094 0.002 0.000 1.055 102 V CA 1.838 64.140 62.300 0.002 0.000 1.065 102 V CB -1.104 30.720 31.823 0.001 0.000 0.681 102 V HN 0.646 nan 8.190 nan 0.000 0.462 103 N N 1.891 120.593 118.700 0.003 0.000 2.512 103 N HA 0.125 4.861 4.740 -0.007 0.000 0.183 103 N C 1.525 177.037 175.510 0.004 0.000 1.073 103 N CA 1.221 54.273 53.050 0.003 0.000 0.911 103 N CB -0.435 38.054 38.487 0.003 0.000 0.964 103 N HN 1.090 nan 8.380 nan 0.000 0.447 104 G N 0.682 109.485 108.800 0.005 0.000 2.147 104 G HA2 -0.360 3.595 3.960 -0.007 0.000 0.244 104 G HA3 -0.360 3.595 3.960 -0.007 0.000 0.244 104 G C 0.557 175.461 174.900 0.007 0.000 1.005 104 G CA 0.597 45.700 45.100 0.006 0.000 0.713 104 G HN 0.747 nan 8.290 nan 0.000 0.515 105 K N -0.729 119.675 120.400 0.007 0.000 2.374 105 K HA 0.604 4.920 4.320 -0.007 0.000 0.196 105 K C 0.616 177.222 176.600 0.009 0.000 1.023 105 K CA -0.016 56.275 56.287 0.007 0.000 1.103 105 K CB 0.555 33.058 32.500 0.006 0.000 0.848 105 K HN 0.405 nan 8.250 nan 0.000 0.528 106 L N 0.981 122.210 121.223 0.010 0.000 2.472 106 L HA 0.240 4.576 4.340 -0.007 0.000 0.260 106 L C -0.711 176.168 176.870 0.015 0.000 0.963 106 L CA -1.079 53.769 54.840 0.013 0.000 0.829 106 L CB 2.264 44.330 42.059 0.013 0.000 1.348 106 L HN 0.044 nan 8.230 nan 0.000 0.408 107 S N 1.224 116.935 115.700 0.018 0.000 2.576 107 S HA 0.301 4.767 4.470 -0.007 0.000 0.276 107 S C 1.278 175.893 174.600 0.024 0.000 1.339 107 S CA -0.320 57.892 58.200 0.021 0.000 1.039 107 S CB 0.601 63.816 63.200 0.024 0.000 0.902 107 S HN 0.526 nan 8.310 nan 0.000 0.516 108 I N 3.657 124.242 120.570 0.025 0.000 2.248 108 I HA -0.125 4.040 4.170 -0.007 0.000 0.248 108 I C 2.375 178.513 176.117 0.035 0.000 1.107 108 I CA 1.571 62.888 61.300 0.028 0.000 1.373 108 I CB -0.594 37.423 38.000 0.030 0.000 1.055 108 I HN 0.863 nan 8.210 nan 0.000 0.418 109 G N 0.036 108.860 108.800 0.041 0.000 2.848 109 G HA2 -0.084 3.872 3.960 -0.007 0.000 0.208 109 G HA3 -0.084 3.872 3.960 -0.007 0.000 0.208 109 G C 0.628 175.563 174.900 0.058 0.000 1.152 109 G CA -0.194 44.939 45.100 0.054 0.000 0.789 109 G HN 0.398 nan 8.290 nan 0.000 0.531 110 Q N 0.754 120.580 119.800 0.044 0.000 2.402 110 Q HA 0.370 4.706 4.340 -0.007 0.000 0.238 110 Q C -0.501 175.524 176.000 0.042 0.000 1.126 110 Q CA -0.136 55.692 55.803 0.043 0.000 0.904 110 Q CB 0.965 29.722 28.738 0.031 0.000 1.357 110 Q HN 0.282 nan 8.270 nan 0.000 0.491 111 L N 2.735 123.992 121.223 0.057 0.000 2.334 111 L HA 0.467 4.802 4.340 -0.007 0.000 0.277 111 L C 0.075 176.972 176.870 0.045 0.000 1.075 111 L CA -0.332 54.537 54.840 0.048 0.000 0.804 111 L CB 0.876 42.976 42.059 0.069 0.000 1.174 111 L HN 0.362 nan 8.230 nan 0.000 0.438 112 K N 1.699 122.116 120.400 0.028 0.000 2.469 112 K HA 0.336 4.651 4.320 -0.007 0.000 0.254 112 K C -1.098 175.513 176.600 0.017 0.000 0.939 112 K CA -0.917 55.386 56.287 0.026 0.000 0.812 112 K CB 2.690 35.201 32.500 0.019 0.000 1.301 112 K HN 0.463 nan 8.250 nan 0.000 0.433 113 E N 1.638 121.851 120.200 0.021 0.000 2.398 113 E HA 0.061 4.407 4.350 -0.007 0.000 0.263 113 E C -0.223 176.380 176.600 0.004 0.000 1.046 113 E CA -0.539 55.869 56.400 0.014 0.000 0.908 113 E CB 0.799 30.511 29.700 0.020 0.000 0.963 113 E HN 0.373 nan 8.360 nan 0.000 0.431 114 V N 2.039 121.950 119.914 -0.004 0.000 2.811 114 V HA 0.382 4.497 4.120 -0.007 0.000 0.302 114 V C 0.071 176.161 176.094 -0.007 0.000 1.063 114 V CA -0.102 62.191 62.300 -0.011 0.000 1.088 114 V CB 1.121 32.930 31.823 -0.023 0.000 0.982 114 V HN 0.667 nan 8.190 nan 0.000 0.485 115 S N 3.298 118.993 115.700 -0.008 0.000 2.709 115 S HA 0.577 5.043 4.470 -0.007 0.000 0.302 115 S C 0.817 175.411 174.600 -0.009 0.000 1.127 115 S CA -0.738 57.459 58.200 -0.005 0.000 0.905 115 S CB 1.549 64.748 63.200 -0.002 0.000 1.151 115 S HN 0.666 nan 8.310 nan 0.000 0.510 116 I N 1.216 121.782 120.570 -0.007 0.000 2.185 116 I HA -0.259 3.907 4.170 -0.007 0.000 0.246 116 I C 1.499 177.610 176.117 -0.010 0.000 1.088 116 I CA 1.863 63.158 61.300 -0.008 0.000 1.347 116 I CB -0.531 37.466 38.000 -0.006 0.000 1.041 116 I HN 0.689 nan 8.210 nan 0.000 0.415 117 D N 0.698 121.094 120.400 -0.008 0.000 2.158 117 D HA -0.220 4.416 4.640 -0.007 0.000 0.197 117 D C 1.723 178.017 176.300 -0.011 0.000 0.995 117 D CA 1.311 55.306 54.000 -0.008 0.000 0.846 117 D CB -0.510 40.287 40.800 -0.005 0.000 0.941 117 D HN 0.418 nan 8.370 nan 0.000 0.456 118 D N -0.011 120.380 120.400 -0.014 0.000 2.183 118 D HA -0.031 4.605 4.640 -0.007 0.000 0.203 118 D C 2.318 178.603 176.300 -0.025 0.000 0.969 118 D CA 0.166 54.154 54.000 -0.019 0.000 0.842 118 D CB 0.097 40.885 40.800 -0.021 0.000 0.957 118 D HN 0.221 nan 8.370 nan 0.000 0.484 119 L N 0.323 121.532 121.223 -0.024 0.000 2.023 119 L HA -0.089 4.247 4.340 -0.007 0.000 0.205 119 L C 2.482 179.338 176.870 -0.024 0.000 1.073 119 L CA 0.708 55.531 54.840 -0.028 0.000 0.745 119 L CB -0.074 41.970 42.059 -0.025 0.000 0.900 119 L HN -0.011 nan 8.230 nan 0.000 0.435 120 L N -1.118 120.095 121.223 -0.018 0.000 2.034 120 L HA 0.154 4.489 4.340 -0.007 0.000 0.203 120 L C 1.160 178.022 176.870 -0.014 0.000 1.074 120 L CA 0.712 55.543 54.840 -0.015 0.000 0.748 120 L CB -0.892 41.160 42.059 -0.011 0.000 0.905 120 L HN 0.441 nan 8.230 nan 0.000 0.439 121 G N 0.000 108.792 108.800 -0.013 0.000 5.446 121 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 121 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 121 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 121 G HN 0.000 nan 8.290 nan 0.000 0.925