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 2v4x_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVFENNNQRY YESLPFKQLK ELKIACSQYG PTAPFTIAXI ENLGTQALPP DATA SEQUENCE NDWKQTARAC LSGGDYLLWK SEFFEQCARI ADVNRQQGIQ TSYEXLIGEG DATA SEQUENCE PYQATDTQLN FLPGAYAQIS NAARQAWKRL P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.991 177.300 -0.515 0.000 1.155 1 P CA 0.000 62.876 63.100 -0.374 0.000 0.800 1 P CB 0.000 31.411 31.700 -0.481 0.000 0.726 2 V N 0.705 120.187 119.914 -0.720 0.000 2.427 2 V HA 0.672 4.793 4.120 0.002 0.000 0.286 2 V C -0.644 174.810 176.094 -1.067 0.000 1.034 2 V CA -0.047 61.840 62.300 -0.689 0.000 0.893 2 V CB 0.599 31.970 31.823 -0.754 0.000 0.982 2 V HN 0.423 nan 8.190 nan 0.000 0.452 3 F N 1.794 121.376 119.950 -0.613 0.000 2.640 3 F HA 0.651 5.179 4.527 0.001 0.000 0.324 3 F C 0.144 175.555 175.800 -0.648 0.000 1.077 3 F CA -0.867 56.718 58.000 -0.692 0.000 0.965 3 F CB 1.865 40.266 39.000 -0.998 0.000 1.351 3 F HN 0.347 nan 8.300 nan 0.000 0.487 4 E N 0.429 120.540 120.200 -0.148 0.000 2.293 4 E HA 0.374 4.725 4.350 0.002 0.000 0.270 4 E C -1.390 175.322 176.600 0.188 0.000 0.879 4 E CA -0.823 55.581 56.400 0.007 0.000 0.756 4 E CB 2.088 31.796 29.700 0.013 0.000 1.208 4 E HN 0.682 nan 8.360 nan 0.000 0.428 5 N N 0.617 119.482 118.700 0.275 0.000 2.989 5 N HA 0.123 4.864 4.740 0.002 0.000 0.338 5 N C 0.392 175.974 175.510 0.120 0.000 1.369 5 N CA -0.527 52.649 53.050 0.210 0.000 0.794 5 N CB -0.105 38.506 38.487 0.206 0.000 1.359 5 N HN 0.449 nan 8.380 nan 0.000 0.609 6 N N -1.440 117.308 118.700 0.080 0.000 2.519 6 N HA -0.158 4.583 4.740 0.002 0.000 0.186 6 N C 0.424 175.967 175.510 0.055 0.000 1.062 6 N CA 1.360 54.444 53.050 0.057 0.000 0.910 6 N CB -0.374 38.136 38.487 0.038 0.000 0.958 6 N HN 0.773 nan 8.380 nan 0.000 0.445 7 N N -0.882 117.859 118.700 0.067 0.000 2.360 7 N HA 0.006 4.747 4.740 0.002 0.000 0.211 7 N C -0.535 175.020 175.510 0.075 0.000 1.147 7 N CA -0.083 53.002 53.050 0.059 0.000 0.866 7 N CB 0.572 39.085 38.487 0.044 0.000 1.206 7 N HN 0.459 nan 8.380 nan 0.000 0.478 8 Q N -0.880 118.985 119.800 0.109 0.000 2.633 8 Q HA 0.370 4.710 4.340 0.002 0.000 0.289 8 Q C -1.423 174.671 176.000 0.157 0.000 0.940 8 Q CA -1.046 54.829 55.803 0.121 0.000 0.785 8 Q CB 0.830 29.642 28.738 0.123 0.000 1.467 8 Q HN -0.133 nan 8.270 nan 0.000 0.401 9 R N 1.180 121.747 120.500 0.111 0.000 2.438 9 R HA 0.398 4.739 4.340 0.002 0.000 0.287 9 R C -0.804 175.597 176.300 0.167 0.000 1.077 9 R CA 0.065 56.204 56.100 0.066 0.000 1.034 9 R CB 0.242 30.551 30.300 0.015 0.000 0.993 9 R HN 0.731 nan 8.270 nan 0.000 0.459 10 Y N -0.256 120.094 120.300 0.083 0.000 2.644 10 Y HA 0.498 5.049 4.550 0.001 0.000 0.338 10 Y C -1.577 174.435 175.900 0.186 0.000 1.119 10 Y CA -1.705 56.466 58.100 0.118 0.000 1.060 10 Y CB 1.047 39.563 38.460 0.093 0.000 1.294 10 Y HN 0.493 nan 8.280 nan 0.000 0.472 11 Y N 1.593 122.060 120.300 0.277 0.000 2.377 11 Y HA 0.643 5.194 4.550 0.001 0.000 0.339 11 Y C -0.972 175.118 175.900 0.317 0.000 1.011 11 Y CA -0.785 57.427 58.100 0.186 0.000 1.093 11 Y CB 1.747 40.267 38.460 0.100 0.000 1.201 11 Y HN 0.849 nan 8.280 nan 0.000 0.455 12 E N 2.533 122.469 120.200 -0.439 0.000 2.266 12 E HA 0.458 4.808 4.350 0.002 0.000 0.268 12 E C -1.100 175.027 176.600 -0.788 0.000 0.879 12 E CA -0.665 55.524 56.400 -0.352 0.000 0.762 12 E CB 1.685 31.351 29.700 -0.057 0.000 1.199 12 E HN 0.654 nan 8.360 nan 0.000 0.422 13 S N 2.726 118.209 115.700 -0.361 0.000 2.566 13 S HA 0.108 4.579 4.470 0.002 0.000 0.280 13 S C 0.219 174.754 174.600 -0.108 0.000 1.343 13 S CA -0.354 57.763 58.200 -0.138 0.000 1.036 13 S CB 0.089 63.321 63.200 0.052 0.000 0.866 13 S HN 0.480 nan 8.310 nan 0.000 0.526 14 L N 3.232 124.434 121.223 -0.035 0.000 2.525 14 L HA 0.107 4.447 4.340 0.002 0.000 0.278 14 L C -1.962 174.906 176.870 -0.002 0.000 1.218 14 L CA -1.331 53.484 54.840 -0.042 0.000 0.878 14 L CB -0.496 41.535 42.059 -0.048 0.000 1.127 14 L HN 0.411 nan 8.230 nan 0.000 0.492 15 P HA -0.079 nan 4.420 nan 0.000 0.263 15 P C 0.247 177.571 177.300 0.039 0.000 1.195 15 P CA 0.015 63.126 63.100 0.020 0.000 0.762 15 P CB 0.346 32.040 31.700 -0.010 0.000 0.799 16 F N 5.031 124.961 119.950 -0.032 0.000 2.134 16 F HA -0.214 4.314 4.527 0.001 0.000 0.299 16 F C 2.253 178.041 175.800 -0.021 0.000 1.097 16 F CA 2.597 60.583 58.000 -0.025 0.000 1.264 16 F CB -0.660 38.330 39.000 -0.017 0.000 1.001 16 F HN 0.220 nan 8.300 nan 0.000 0.479 17 K N 0.526 120.852 120.400 -0.124 0.000 2.063 17 K HA -0.256 4.065 4.320 0.002 0.000 0.208 17 K C 2.106 178.566 176.600 -0.232 0.000 1.048 17 K CA 1.905 58.071 56.287 -0.202 0.000 0.928 17 K CB -1.408 31.079 32.500 -0.022 0.000 0.713 17 K HN 0.674 nan 8.250 nan 0.000 0.442 18 Q N -0.693 119.009 119.800 -0.163 0.000 2.084 18 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 18 Q C 2.228 178.112 176.000 -0.194 0.000 0.978 18 Q CA 1.681 57.394 55.803 -0.150 0.000 0.844 18 Q CB -0.172 28.489 28.738 -0.127 0.000 0.898 18 Q HN 0.469 nan 8.270 nan 0.000 0.426 19 L N 1.275 122.354 121.223 -0.239 0.000 2.027 19 L HA -0.170 4.171 4.340 0.002 0.000 0.206 19 L C 2.347 179.056 176.870 -0.268 0.000 1.074 19 L CA 2.078 56.781 54.840 -0.230 0.000 0.745 19 L CB -0.612 41.336 42.059 -0.185 0.000 0.898 19 L HN 0.155 nan 8.230 nan 0.000 0.433 20 K N -0.357 119.752 120.400 -0.485 0.000 2.032 20 K HA -0.288 4.033 4.320 0.002 0.000 0.209 20 K C 2.139 178.625 176.600 -0.190 0.000 1.048 20 K CA 1.966 57.998 56.287 -0.426 0.000 0.927 20 K CB -0.342 31.725 32.500 -0.723 0.000 0.712 20 K HN 0.539 nan 8.250 nan 0.000 0.441 21 E N 0.388 120.498 120.200 -0.150 0.000 2.070 21 E HA -0.247 4.104 4.350 0.002 0.000 0.197 21 E C 2.088 178.715 176.600 0.045 0.000 1.004 21 E CA 1.435 57.829 56.400 -0.010 0.000 0.805 21 E CB -0.135 29.573 29.700 0.013 0.000 0.744 21 E HN 0.317 nan 8.360 nan 0.000 0.451 22 L N 1.443 122.651 121.223 -0.024 0.000 2.056 22 L HA -0.127 4.214 4.340 0.002 0.000 0.207 22 L C 2.373 179.277 176.870 0.057 0.000 1.078 22 L CA 1.998 56.841 54.840 0.004 0.000 0.749 22 L CB -0.515 41.495 42.059 -0.081 0.000 0.901 22 L HN 0.039 nan 8.230 nan 0.000 0.433 23 K N -0.326 120.079 120.400 0.009 0.000 2.057 23 K HA -0.184 4.137 4.320 0.002 0.000 0.207 23 K C 2.101 178.714 176.600 0.021 0.000 1.049 23 K CA 2.057 58.357 56.287 0.021 0.000 0.931 23 K CB -0.263 32.227 32.500 -0.017 0.000 0.714 23 K HN 0.420 nan 8.250 nan 0.000 0.440 24 I N 0.933 121.507 120.570 0.006 0.000 2.226 24 I HA -0.250 3.920 4.170 0.002 0.000 0.245 24 I C 2.491 178.587 176.117 -0.034 0.000 1.100 24 I CA 1.128 62.415 61.300 -0.021 0.000 1.374 24 I CB -0.359 37.630 38.000 -0.017 0.000 1.057 24 I HN 0.271 nan 8.210 nan 0.000 0.413 25 A N -0.052 122.840 122.820 0.120 0.000 1.902 25 A HA -0.244 4.077 4.320 0.002 0.000 0.217 25 A C 2.452 180.149 177.584 0.188 0.000 1.181 25 A CA 1.912 54.127 52.037 0.297 0.000 0.623 25 A CB -1.256 18.074 19.000 0.550 0.000 0.818 25 A HN 0.541 nan 8.150 nan 0.000 0.443 26 C N 0.026 119.424 119.300 0.165 0.000 2.429 26 C HA -0.084 4.376 4.460 0.002 0.000 0.277 26 C C 3.405 178.427 174.990 0.054 0.000 1.262 26 C CA 1.477 60.588 59.018 0.156 0.000 1.733 26 C CB -1.193 26.650 27.740 0.172 0.000 2.010 26 C HN 0.791 nan 8.230 nan 0.000 0.483 27 S N -0.174 115.520 115.700 -0.010 0.000 2.387 27 S HA -0.129 4.342 4.470 0.002 0.000 0.226 27 S C 1.696 176.221 174.600 -0.125 0.000 1.026 27 S CA 0.927 59.095 58.200 -0.052 0.000 0.972 27 S CB -0.355 62.814 63.200 -0.051 0.000 0.814 27 S HN 0.603 nan 8.310 nan 0.000 0.477 28 Q N -0.095 119.535 119.800 -0.283 0.000 2.250 28 Q HA 0.174 4.515 4.340 0.002 0.000 0.200 28 Q C 1.157 176.834 176.000 -0.538 0.000 0.941 28 Q CA 1.022 56.525 55.803 -0.501 0.000 0.872 28 Q CB -0.150 28.102 28.738 -0.809 0.000 0.965 28 Q HN 0.802 nan 8.270 nan 0.000 0.480 29 Y N -0.847 119.492 120.300 0.064 0.000 2.483 29 Y HA 0.462 5.013 4.550 0.002 0.000 0.258 29 Y C 1.081 177.033 175.900 0.086 0.000 1.083 29 Y CA 0.154 58.299 58.100 0.075 0.000 1.283 29 Y CB 0.598 39.123 38.460 0.109 0.000 1.178 29 Y HN 0.041 nan 8.280 nan 0.000 0.515 30 G N 0.860 109.770 108.800 0.183 0.000 2.617 30 G HA2 -0.102 3.858 3.960 0.002 0.000 0.686 30 G HA3 -0.102 3.858 3.960 0.002 0.000 0.686 30 G C -2.324 172.704 174.900 0.214 0.000 1.214 30 G CA -0.591 44.602 45.100 0.155 0.000 0.796 30 G HN -0.102 nan 8.290 nan 0.000 0.654 31 P HA -0.040 nan 4.420 nan 0.000 0.222 31 P C 1.450 178.995 177.300 0.408 0.000 1.147 31 P CA 2.301 65.577 63.100 0.293 0.000 0.790 31 P CB 0.028 31.754 31.700 0.044 0.000 0.780 32 T N -4.476 110.235 114.554 0.260 0.000 3.182 32 T HA 0.573 4.923 4.350 0.002 0.000 0.277 32 T C 0.709 175.521 174.700 0.187 0.000 1.013 32 T CA -0.518 61.730 62.100 0.245 0.000 0.900 32 T CB -0.433 68.545 68.868 0.183 0.000 1.098 32 T HN 0.051 nan 8.240 nan 0.000 0.543 33 A N 2.669 125.612 122.820 0.204 0.000 2.483 33 A HA 0.484 4.805 4.320 0.002 0.000 0.238 33 A C -0.832 176.836 177.584 0.140 0.000 1.070 33 A CA -1.137 51.006 52.037 0.178 0.000 0.770 33 A CB 0.108 19.258 19.000 0.250 0.000 1.008 33 A HN 0.204 nan 8.150 nan 0.000 0.497 34 P HA -0.203 nan 4.420 nan 0.000 0.216 34 P C 1.283 178.617 177.300 0.056 0.000 1.154 34 P CA 1.439 64.577 63.100 0.063 0.000 0.865 34 P CB -0.045 31.684 31.700 0.048 0.000 0.789 35 F N 0.215 120.120 119.950 -0.076 0.000 2.134 35 F HA -0.176 4.351 4.527 0.001 0.000 0.299 35 F C 1.981 177.769 175.800 -0.020 0.000 1.097 35 F CA 1.796 59.736 58.000 -0.101 0.000 1.264 35 F CB -1.077 37.761 39.000 -0.270 0.000 1.001 35 F HN -0.133 nan 8.300 nan 0.000 0.479 36 T N 1.487 116.100 114.554 0.100 0.000 2.746 36 T HA -0.152 4.199 4.350 0.002 0.000 0.267 36 T C 2.089 176.735 174.700 -0.090 0.000 1.039 36 T CA 1.528 63.662 62.100 0.057 0.000 1.142 36 T CB -0.307 68.719 68.868 0.262 0.000 0.866 36 T HN 0.137 nan 8.240 nan 0.000 0.444 37 I N 1.653 122.204 120.570 -0.031 0.000 2.315 37 I HA 0.035 4.206 4.170 0.002 0.000 0.248 37 I C 1.928 177.958 176.117 -0.145 0.000 1.117 37 I CA 0.063 61.322 61.300 -0.070 0.000 1.404 37 I CB -1.882 36.128 38.000 0.016 0.000 1.071 37 I HN 0.173 nan 8.210 nan 0.000 0.419 41 E N 1.491 121.628 120.200 -0.105 0.000 2.077 41 E HA -0.202 4.149 4.350 0.002 0.000 0.193 41 E C 1.529 178.109 176.600 -0.034 0.000 0.989 41 E CA 1.846 58.220 56.400 -0.044 0.000 0.800 41 E CB -0.227 29.441 29.700 -0.053 0.000 0.746 41 E HN 0.487 nan 8.360 nan 0.000 0.452 42 N N 0.815 119.465 118.700 -0.082 0.000 2.120 42 N HA -0.155 4.586 4.740 0.002 0.000 0.188 42 N C 1.804 177.273 175.510 -0.068 0.000 1.024 42 N CA 0.656 53.660 53.050 -0.077 0.000 0.852 42 N CB -0.256 38.165 38.487 -0.110 0.000 1.003 42 N HN 0.048 nan 8.380 nan 0.000 0.424 43 L N 0.239 121.401 121.223 -0.101 0.000 2.131 43 L HA 0.096 4.437 4.340 0.002 0.000 0.210 43 L C 2.010 178.880 176.870 -0.001 0.000 1.092 43 L CA 1.890 56.642 54.840 -0.146 0.000 0.759 43 L CB -1.151 40.721 42.059 -0.312 0.000 0.903 43 L HN 0.292 nan 8.230 nan 0.000 0.435 44 G N -2.100 106.801 108.800 0.169 0.000 2.498 44 G HA2 -0.249 3.712 3.960 0.002 0.000 0.219 44 G HA3 -0.249 3.712 3.960 0.002 0.000 0.219 44 G C 1.422 176.423 174.900 0.167 0.000 1.119 44 G CA 1.042 46.328 45.100 0.311 0.000 0.766 44 G HN 0.529 nan 8.290 nan 0.000 0.552 45 T N -2.623 111.974 114.554 0.072 0.000 3.113 45 T HA 0.194 4.545 4.350 0.002 0.000 0.256 45 T C 1.022 175.732 174.700 0.015 0.000 1.131 45 T CA 0.165 62.288 62.100 0.039 0.000 1.074 45 T CB 0.171 69.045 68.868 0.009 0.000 0.944 45 T HN 0.083 nan 8.240 nan 0.000 0.516 46 Q N 0.951 120.749 119.800 -0.003 0.000 2.193 46 Q HA 0.696 5.037 4.340 0.002 0.000 0.246 46 Q C -0.472 175.492 176.000 -0.060 0.000 0.959 46 Q CA -0.670 55.087 55.803 -0.075 0.000 0.904 46 Q CB 1.408 30.068 28.738 -0.130 0.000 1.238 46 Q HN 0.348 nan 8.270 nan 0.000 0.469 47 A N 2.053 124.753 122.820 -0.200 0.000 2.923 47 A HA 0.385 4.706 4.320 0.002 0.000 0.306 47 A C -0.654 176.796 177.584 -0.224 0.000 1.542 47 A CA -0.326 51.584 52.037 -0.212 0.000 1.225 47 A CB -0.674 18.036 19.000 -0.483 0.000 1.147 47 A HN 0.385 nan 8.150 nan 0.000 0.542 48 L N 4.757 126.004 121.223 0.040 0.000 2.265 48 L HA 0.399 4.740 4.340 0.002 0.000 0.288 48 L C -1.807 175.275 176.870 0.354 0.000 1.058 48 L CA -1.505 53.368 54.840 0.054 0.000 0.809 48 L CB 1.143 43.099 42.059 -0.172 0.000 1.179 48 L HN 0.408 nan 8.230 nan 0.000 0.429 49 P HA 0.197 nan 4.420 nan 0.000 0.274 49 P C -2.321 175.242 177.300 0.439 0.000 1.246 49 P CA -1.507 61.859 63.100 0.444 0.000 0.795 49 P CB 0.270 32.130 31.700 0.266 0.000 1.006 50 P HA -0.197 nan 4.420 nan 0.000 0.216 50 P C 1.186 178.748 177.300 0.436 0.000 1.153 50 P CA 1.691 65.109 63.100 0.530 0.000 0.858 50 P CB -0.249 31.746 31.700 0.492 0.000 0.789 51 N N -0.849 118.037 118.700 0.310 0.000 2.289 51 N HA -0.127 4.614 4.740 0.002 0.000 0.184 51 N C 1.248 176.873 175.510 0.192 0.000 1.016 51 N CA 1.109 54.297 53.050 0.231 0.000 0.872 51 N CB -0.855 37.707 38.487 0.124 0.000 0.973 51 N HN 0.159 nan 8.380 nan 0.000 0.433 52 D N -0.797 119.710 120.400 0.178 0.000 2.149 52 D HA -0.064 4.577 4.640 0.002 0.000 0.201 52 D C 1.716 177.999 176.300 -0.029 0.000 0.972 52 D CA 0.569 54.604 54.000 0.059 0.000 0.835 52 D CB -0.268 40.526 40.800 -0.009 0.000 0.966 52 D HN 0.337 nan 8.370 nan 0.000 0.476 53 W N 1.529 122.889 121.300 0.101 0.000 2.381 53 W HA -0.064 4.597 4.660 0.001 0.000 0.301 53 W C 2.436 178.931 176.519 -0.040 0.000 1.205 53 W CA 0.673 58.037 57.345 0.031 0.000 1.285 53 W CB 0.047 29.547 29.460 0.066 0.000 1.133 53 W HN -0.076 nan 8.180 nan 0.000 0.521 54 K N 0.053 120.677 120.400 0.373 0.000 2.057 54 K HA -0.257 4.064 4.320 0.002 0.000 0.207 54 K C 1.991 178.687 176.600 0.160 0.000 1.049 54 K CA 1.603 58.116 56.287 0.378 0.000 0.931 54 K CB -0.525 32.272 32.500 0.495 0.000 0.714 54 K HN 0.237 nan 8.250 nan 0.000 0.440 55 Q N 0.724 120.587 119.800 0.104 0.000 2.084 55 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 55 Q C 1.692 177.678 176.000 -0.025 0.000 0.978 55 Q CA 1.981 57.797 55.803 0.022 0.000 0.844 55 Q CB -0.042 28.718 28.738 0.037 0.000 0.898 55 Q HN 0.221 nan 8.270 nan 0.000 0.426 56 T N 0.741 115.272 114.554 -0.038 0.000 2.708 56 T HA -0.123 4.228 4.350 0.002 0.000 0.266 56 T C 1.811 176.524 174.700 0.022 0.000 1.037 56 T CA 1.389 63.459 62.100 -0.051 0.000 1.146 56 T CB -0.431 68.338 68.868 -0.165 0.000 0.865 56 T HN 0.496 nan 8.240 nan 0.000 0.435 57 A N 2.142 124.934 122.820 -0.048 0.000 1.902 57 A HA -0.139 4.182 4.320 0.002 0.000 0.217 57 A C 2.315 179.849 177.584 -0.083 0.000 1.181 57 A CA 1.903 53.833 52.037 -0.178 0.000 0.623 57 A CB -0.636 17.854 19.000 -0.850 0.000 0.818 57 A HN 0.517 nan 8.150 nan 0.000 0.443 58 R N -0.064 120.318 120.500 -0.197 0.000 2.091 58 R HA -0.087 4.254 4.340 0.002 0.000 0.238 58 R C 2.120 178.307 176.300 -0.189 0.000 1.136 58 R CA 1.731 57.576 56.100 -0.425 0.000 0.959 58 R CB -0.533 29.465 30.300 -0.504 0.000 0.856 58 R HN 0.360 nan 8.270 nan 0.000 0.437 59 A N 0.281 123.043 122.820 -0.098 0.000 1.968 59 A HA -0.072 4.249 4.320 0.002 0.000 0.217 59 A C 2.233 179.807 177.584 -0.016 0.000 1.169 59 A CA 1.295 53.305 52.037 -0.045 0.000 0.638 59 A CB -0.364 18.623 19.000 -0.022 0.000 0.812 59 A HN 0.597 nan 8.150 nan 0.000 0.446 60 C N -1.288 118.021 119.300 0.016 0.000 2.700 60 C HA 0.449 4.910 4.460 0.002 0.000 0.297 60 C C 0.934 175.945 174.990 0.036 0.000 1.293 60 C CA -0.571 58.488 59.018 0.069 0.000 1.756 60 C CB -1.042 26.821 27.740 0.206 0.000 2.210 60 C HN 0.434 nan 8.230 nan 0.000 0.553 61 L N 1.742 122.946 121.223 -0.033 0.000 2.360 61 L HA 0.372 4.713 4.340 0.002 0.000 0.271 61 L C 0.763 177.618 176.870 -0.025 0.000 1.057 61 L CA -0.020 54.773 54.840 -0.077 0.000 0.803 61 L CB 0.933 42.882 42.059 -0.183 0.000 1.207 61 L HN 0.232 nan 8.230 nan 0.000 0.445 62 S N 0.484 116.173 115.700 -0.019 0.000 2.580 62 S HA 0.058 4.529 4.470 0.002 0.000 0.266 62 S C 1.281 175.902 174.600 0.035 0.000 1.354 62 S CA -0.165 58.036 58.200 0.002 0.000 1.008 62 S CB 1.090 64.289 63.200 -0.000 0.000 0.898 62 S HN 0.815 nan 8.310 nan 0.000 0.555 63 G N 1.086 109.908 108.800 0.037 0.000 2.469 63 G HA2 -0.053 3.908 3.960 0.002 0.000 0.219 63 G HA3 -0.053 3.908 3.960 0.002 0.000 0.219 63 G C 1.326 176.287 174.900 0.102 0.000 1.150 63 G CA 0.680 45.825 45.100 0.075 0.000 0.763 63 G HN 1.014 nan 8.290 nan 0.000 0.561 64 G N 0.542 109.374 108.800 0.053 0.000 2.404 64 G HA2 -0.124 3.837 3.960 0.002 0.000 0.215 64 G HA3 -0.124 3.837 3.960 0.002 0.000 0.215 64 G C 1.464 176.378 174.900 0.024 0.000 1.174 64 G CA 1.193 46.313 45.100 0.034 0.000 0.780 64 G HN 0.316 nan 8.290 nan 0.000 0.537 65 D N -0.704 119.703 120.400 0.012 0.000 2.178 65 D HA -0.103 4.538 4.640 0.002 0.000 0.201 65 D C 1.875 178.174 176.300 -0.002 0.000 0.980 65 D CA 0.533 54.517 54.000 -0.027 0.000 0.842 65 D CB -0.290 40.461 40.800 -0.082 0.000 0.948 65 D HN 0.359 nan 8.370 nan 0.000 0.472 66 Y N 1.391 121.664 120.300 -0.044 0.000 2.128 66 Y HA -0.181 4.370 4.550 0.002 0.000 0.284 66 Y C 2.051 178.020 175.900 0.115 0.000 1.154 66 Y CA 1.433 59.543 58.100 0.018 0.000 1.149 66 Y CB -0.457 38.004 38.460 0.001 0.000 0.976 66 Y HN -0.063 nan 8.280 nan 0.000 0.505 67 L N -0.607 120.548 121.223 -0.114 0.000 2.141 67 L HA -0.218 4.123 4.340 0.002 0.000 0.209 67 L C 2.454 179.212 176.870 -0.188 0.000 1.094 67 L CA 0.985 55.706 54.840 -0.198 0.000 0.763 67 L CB -0.589 41.445 42.059 -0.043 0.000 0.908 67 L HN 0.305 nan 8.230 nan 0.000 0.437 68 L N -1.524 119.636 121.223 -0.105 0.000 2.046 68 L HA -0.236 4.105 4.340 0.002 0.000 0.208 68 L C 2.459 179.266 176.870 -0.106 0.000 1.077 68 L CA 1.514 56.299 54.840 -0.091 0.000 0.747 68 L CB -0.607 41.421 42.059 -0.051 0.000 0.896 68 L HN 0.406 nan 8.230 nan 0.000 0.432 69 W N 1.397 122.536 121.300 -0.267 0.000 2.355 69 W HA -0.239 4.421 4.660 0.001 0.000 0.309 69 W C 2.696 179.090 176.519 -0.209 0.000 1.206 69 W CA 1.749 58.947 57.345 -0.245 0.000 1.284 69 W CB -0.041 29.226 29.460 -0.323 0.000 1.145 69 W HN -0.081 nan 8.180 nan 0.000 0.502 70 K N -0.131 120.020 120.400 -0.415 0.000 2.057 70 K HA -0.206 4.115 4.320 0.002 0.000 0.207 70 K C 2.438 178.655 176.600 -0.638 0.000 1.049 70 K CA 1.695 57.588 56.287 -0.657 0.000 0.931 70 K CB -0.622 31.484 32.500 -0.658 0.000 0.714 70 K HN 0.146 nan 8.250 nan 0.000 0.440 71 S N 0.661 116.086 115.700 -0.459 0.000 2.356 71 S HA -0.184 4.287 4.470 0.002 0.000 0.223 71 S C 1.857 176.328 174.600 -0.214 0.000 1.032 71 S CA 1.752 59.759 58.200 -0.322 0.000 1.005 71 S CB -0.250 62.826 63.200 -0.207 0.000 0.867 71 S HN 0.373 nan 8.310 nan 0.000 0.449 72 E N 0.322 120.382 120.200 -0.233 0.000 2.106 72 E HA -0.066 4.285 4.350 0.002 0.000 0.192 72 E C 1.635 178.129 176.600 -0.177 0.000 0.984 72 E CA 0.995 57.291 56.400 -0.173 0.000 0.806 72 E CB -0.634 28.975 29.700 -0.152 0.000 0.750 72 E HN 0.590 nan 8.360 nan 0.000 0.458 73 F N 0.067 119.691 119.950 -0.543 0.000 2.095 73 F HA -0.173 4.355 4.527 0.001 0.000 0.298 73 F C 1.660 177.415 175.800 -0.075 0.000 1.104 73 F CA 1.300 59.001 58.000 -0.498 0.000 1.232 73 F CB -0.518 37.842 39.000 -1.067 0.000 0.987 73 F HN 0.030 nan 8.300 nan 0.000 0.475 74 F N 1.245 120.948 119.950 -0.412 0.000 2.134 74 F HA -0.146 4.382 4.527 0.001 0.000 0.299 74 F C 2.545 178.257 175.800 -0.146 0.000 1.097 74 F CA 1.413 59.228 58.000 -0.308 0.000 1.264 74 F CB -1.258 37.679 39.000 -0.104 0.000 1.001 74 F HN 0.020 nan 8.300 nan 0.000 0.479 75 E N 0.060 120.287 120.200 0.045 0.000 2.051 75 E HA -0.193 4.158 4.350 0.002 0.000 0.192 75 E C 2.206 178.766 176.600 -0.066 0.000 0.991 75 E CA 0.987 57.374 56.400 -0.021 0.000 0.799 75 E CB -0.452 29.224 29.700 -0.041 0.000 0.748 75 E HN 0.448 nan 8.360 nan 0.000 0.449 76 Q N 0.034 119.776 119.800 -0.097 0.000 2.084 76 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 76 Q C 2.491 178.410 176.000 -0.135 0.000 0.978 76 Q CA 0.998 56.739 55.803 -0.103 0.000 0.844 76 Q CB -0.774 27.913 28.738 -0.084 0.000 0.898 76 Q HN 0.344 nan 8.270 nan 0.000 0.426 77 C N 0.488 119.650 119.300 -0.229 0.000 2.425 77 C HA -0.081 4.380 4.460 0.002 0.000 0.277 77 C C 2.858 177.833 174.990 -0.025 0.000 1.280 77 C CA 0.606 59.487 59.018 -0.228 0.000 1.744 77 C CB -1.198 26.235 27.740 -0.511 0.000 1.989 77 C HN 0.590 nan 8.230 nan 0.000 0.491 78 A N 0.381 123.216 122.820 0.024 0.000 1.902 78 A HA -0.223 4.098 4.320 0.002 0.000 0.217 78 A C 2.284 179.790 177.584 -0.131 0.000 1.181 78 A CA 1.776 53.729 52.037 -0.140 0.000 0.623 78 A CB -0.643 18.180 19.000 -0.295 0.000 0.818 78 A HN 0.650 nan 8.150 nan 0.000 0.443 79 R N -0.325 120.114 120.500 -0.102 0.000 2.083 79 R HA -0.112 4.228 4.340 0.002 0.000 0.237 79 R C 1.977 178.228 176.300 -0.082 0.000 1.137 79 R CA 1.937 57.984 56.100 -0.088 0.000 0.951 79 R CB -0.400 29.857 30.300 -0.073 0.000 0.851 79 R HN 0.565 nan 8.270 nan 0.000 0.434 80 I N 0.526 121.046 120.570 -0.083 0.000 2.252 80 I HA -0.216 3.955 4.170 0.002 0.000 0.245 80 I C 2.568 178.632 176.117 -0.088 0.000 1.102 80 I CA 1.166 62.417 61.300 -0.082 0.000 1.385 80 I CB -0.368 37.578 38.000 -0.091 0.000 1.064 80 I HN 0.286 nan 8.210 nan 0.000 0.414 81 A N 0.509 123.277 122.820 -0.086 0.000 1.940 81 A HA -0.311 4.010 4.320 0.002 0.000 0.219 81 A C 1.979 179.510 177.584 -0.088 0.000 1.176 81 A CA 2.371 54.358 52.037 -0.084 0.000 0.631 81 A CB -0.731 18.252 19.000 -0.030 0.000 0.814 81 A HN 0.490 nan 8.150 nan 0.000 0.446 82 D N -0.559 119.785 120.400 -0.094 0.000 2.117 82 D HA -0.115 4.526 4.640 0.002 0.000 0.197 82 D C 1.744 178.001 176.300 -0.072 0.000 0.987 82 D CA 1.557 55.504 54.000 -0.088 0.000 0.829 82 D CB -0.082 40.661 40.800 -0.094 0.000 0.961 82 D HN 0.156 nan 8.370 nan 0.000 0.460 83 V N 0.724 120.597 119.914 -0.068 0.000 2.295 83 V HA -0.218 3.903 4.120 0.002 0.000 0.246 83 V C 2.185 178.245 176.094 -0.058 0.000 1.049 83 V CA 1.743 64.009 62.300 -0.057 0.000 1.024 83 V CB -0.757 31.034 31.823 -0.053 0.000 0.648 83 V HN 0.273 nan 8.190 nan 0.000 0.447 84 N N 0.255 118.914 118.700 -0.069 0.000 2.104 84 N HA -0.198 4.543 4.740 0.002 0.000 0.190 84 N C 1.958 177.429 175.510 -0.065 0.000 1.024 84 N CA 1.597 54.604 53.050 -0.072 0.000 0.853 84 N CB -0.494 37.936 38.487 -0.096 0.000 1.008 84 N HN 0.441 nan 8.380 nan 0.000 0.424 85 R N 1.103 121.564 120.500 -0.066 0.000 2.083 85 R HA -0.106 4.234 4.340 0.002 0.000 0.237 85 R C 1.946 178.218 176.300 -0.047 0.000 1.137 85 R CA 1.504 57.570 56.100 -0.057 0.000 0.951 85 R CB -0.061 30.203 30.300 -0.060 0.000 0.851 85 R HN 0.377 nan 8.270 nan 0.000 0.434 86 Q N -0.576 119.196 119.800 -0.046 0.000 2.170 86 Q HA -0.141 4.200 4.340 0.002 0.000 0.203 86 Q C 1.778 177.757 176.000 -0.034 0.000 0.976 86 Q CA 1.056 56.836 55.803 -0.038 0.000 0.858 86 Q CB 0.175 28.890 28.738 -0.038 0.000 0.907 86 Q HN 0.341 nan 8.270 nan 0.000 0.433 87 Q N -0.963 118.815 119.800 -0.036 0.000 2.360 87 Q HA 0.085 4.425 4.340 0.002 0.000 0.202 87 Q C 0.780 176.762 176.000 -0.030 0.000 0.915 87 Q CA 0.736 56.520 55.803 -0.031 0.000 0.943 87 Q CB 1.011 29.730 28.738 -0.033 0.000 1.064 87 Q HN 0.528 nan 8.270 nan 0.000 0.511 88 G N 1.762 110.542 108.800 -0.033 0.000 2.176 88 G HA2 -0.270 3.691 3.960 0.002 0.000 0.252 88 G HA3 -0.270 3.691 3.960 0.002 0.000 0.252 88 G C 0.064 174.943 174.900 -0.034 0.000 1.024 88 G CA 0.065 45.147 45.100 -0.031 0.000 0.755 88 G HN 0.335 nan 8.290 nan 0.000 0.507 89 I N 0.559 121.102 120.570 -0.045 0.000 2.331 89 I HA 0.239 4.409 4.170 0.002 0.000 0.292 89 I C 1.197 177.271 176.117 -0.071 0.000 0.998 89 I CA -0.579 60.689 61.300 -0.052 0.000 1.267 89 I CB 1.415 39.380 38.000 -0.058 0.000 1.386 89 I HN 0.374 nan 8.210 nan 0.000 0.476 90 Q N 4.676 124.436 119.800 -0.068 0.000 3.181 90 Q HA 0.253 4.594 4.340 0.002 0.000 0.293 90 Q C -0.990 174.922 176.000 -0.146 0.000 1.406 90 Q CA -0.249 55.504 55.803 -0.083 0.000 1.026 90 Q CB -0.206 28.504 28.738 -0.047 0.000 1.630 90 Q HN 0.520 nan 8.270 nan 0.000 0.553 91 T N 1.218 115.658 114.554 -0.191 0.000 2.949 91 T HA 0.337 4.688 4.350 0.002 0.000 0.300 91 T C -0.503 174.020 174.700 -0.294 0.000 0.988 91 T CA -0.630 61.280 62.100 -0.317 0.000 0.993 91 T CB 1.558 70.239 68.868 -0.312 0.000 0.984 91 T HN 0.586 nan 8.240 nan 0.000 0.442 92 S N 2.639 118.122 115.700 -0.362 0.000 2.713 92 S HA 0.442 4.912 4.470 0.002 0.000 0.283 92 S C 1.048 175.499 174.600 -0.248 0.000 1.161 92 S CA -0.705 57.349 58.200 -0.243 0.000 0.999 92 S CB 0.742 63.825 63.200 -0.194 0.000 1.039 92 S HN 0.605 nan 8.310 nan 0.000 0.548 93 Y N 1.360 121.503 120.300 -0.263 0.000 2.097 93 Y HA -0.057 4.494 4.550 0.002 0.000 0.282 93 Y C 1.163 176.880 175.900 -0.305 0.000 1.152 93 Y CA 1.946 59.877 58.100 -0.281 0.000 1.136 93 Y CB -0.669 37.655 38.460 -0.226 0.000 0.975 93 Y HN 0.804 nan 8.280 nan 0.000 0.498 97 I N -1.149 119.112 120.570 -0.514 0.000 3.419 97 I HA 0.442 4.613 4.170 0.002 0.000 0.286 97 I C 1.186 177.275 176.117 -0.047 0.000 1.268 97 I CA 0.805 61.816 61.300 -0.482 0.000 1.414 97 I CB 0.061 37.264 38.000 -1.327 0.000 1.074 97 I HN 0.298 nan 8.210 nan 0.000 0.457 98 G N 1.968 110.772 108.800 0.006 0.000 2.324 98 G HA2 -0.183 3.778 3.960 0.002 0.000 0.292 98 G HA3 -0.183 3.778 3.960 0.002 0.000 0.292 98 G C -0.323 174.667 174.900 0.149 0.000 1.079 98 G CA 0.175 45.391 45.100 0.194 0.000 1.026 98 G HN 0.555 nan 8.290 nan 0.000 0.506 99 E N -1.182 119.057 120.200 0.064 0.000 2.450 99 E HA 0.756 5.107 4.350 0.002 0.000 0.272 99 E C 1.060 177.706 176.600 0.076 0.000 0.967 99 E CA 0.198 56.632 56.400 0.058 0.000 0.818 99 E CB 1.043 30.730 29.700 -0.023 0.000 1.401 99 E HN 1.501 nan 8.360 nan 0.000 0.450 100 G N 1.252 110.081 108.800 0.048 0.000 2.561 100 G HA2 -0.265 3.696 3.960 0.002 0.000 0.289 100 G HA3 -0.265 3.696 3.960 0.002 0.000 0.289 100 G C -1.735 173.136 174.900 -0.048 0.000 1.169 100 G CA 0.273 45.384 45.100 0.019 0.000 0.980 100 G HN 0.501 nan 8.290 nan 0.000 0.550 101 P HA 0.115 nan 4.420 nan 0.000 0.230 101 P C 0.582 177.550 177.300 -0.552 0.000 1.158 101 P CA 1.336 64.185 63.100 -0.418 0.000 0.769 101 P CB -0.135 31.186 31.700 -0.632 0.000 0.807 102 Y N -1.109 119.228 120.300 0.062 0.000 2.658 102 Y HA 0.271 4.822 4.550 0.002 0.000 0.276 102 Y C 2.265 178.223 175.900 0.097 0.000 1.167 102 Y CA -0.362 57.805 58.100 0.111 0.000 1.230 102 Y CB -0.493 38.072 38.460 0.174 0.000 1.144 102 Y HN -0.013 nan 8.280 nan 0.000 0.529 103 Q N 1.199 121.072 119.800 0.121 0.000 2.079 103 Q HA -0.011 4.330 4.340 0.002 0.000 0.200 103 Q C 0.882 176.943 176.000 0.102 0.000 0.974 103 Q CA 0.732 56.605 55.803 0.116 0.000 0.840 103 Q CB 0.098 28.883 28.738 0.078 0.000 0.898 103 Q HN 0.454 nan 8.270 nan 0.000 0.430 104 A N 0.098 122.956 122.820 0.064 0.000 2.388 104 A HA 0.171 4.492 4.320 0.002 0.000 0.257 104 A C 0.952 178.546 177.584 0.016 0.000 1.095 104 A CA -0.053 52.002 52.037 0.030 0.000 0.791 104 A CB 0.706 19.711 19.000 0.008 0.000 1.029 104 A HN 0.374 nan 8.150 nan 0.000 0.489 105 T N 1.306 115.832 114.554 -0.047 0.000 2.699 105 T HA -0.149 4.202 4.350 0.002 0.000 0.268 105 T C 1.107 175.732 174.700 -0.124 0.000 1.036 105 T CA 2.113 64.132 62.100 -0.136 0.000 1.147 105 T CB -0.313 68.341 68.868 -0.356 0.000 0.862 105 T HN 0.728 nan 8.240 nan 0.000 0.446 106 D N 1.105 121.453 120.400 -0.086 0.000 2.263 106 D HA -0.066 4.575 4.640 0.002 0.000 0.208 106 D C 2.293 178.589 176.300 -0.006 0.000 0.971 106 D CA 1.411 55.388 54.000 -0.037 0.000 0.867 106 D CB -0.398 40.394 40.800 -0.012 0.000 0.929 106 D HN 0.594 nan 8.370 nan 0.000 0.492 107 T N -2.849 111.715 114.554 0.017 0.000 3.107 107 T HA 0.077 4.428 4.350 0.002 0.000 0.249 107 T C 1.261 176.003 174.700 0.070 0.000 1.096 107 T CA 0.026 62.176 62.100 0.083 0.000 1.012 107 T CB 0.100 69.038 68.868 0.117 0.000 0.977 107 T HN 0.035 nan 8.240 nan 0.000 0.527 108 Q N 0.138 119.873 119.800 -0.108 0.000 2.198 108 Q HA 0.429 4.770 4.340 0.002 0.000 0.209 108 Q C 1.189 176.818 176.000 -0.618 0.000 0.848 108 Q CA -0.087 55.427 55.803 -0.482 0.000 0.974 108 Q CB 0.270 28.951 28.738 -0.095 0.000 1.115 108 Q HN 0.511 nan 8.270 nan 0.000 0.494 109 L N -0.496 120.535 121.223 -0.321 0.000 2.590 109 L HA 0.189 4.530 4.340 0.002 0.000 0.227 109 L C 0.882 177.709 176.870 -0.072 0.000 1.099 109 L CA 0.204 54.961 54.840 -0.139 0.000 0.872 109 L CB 0.321 42.361 42.059 -0.032 0.000 1.088 109 L HN 0.177 nan 8.230 nan 0.000 0.479 110 N N -0.143 118.497 118.700 -0.100 0.000 2.351 110 N HA 0.181 4.922 4.740 0.002 0.000 0.254 110 N C -0.288 175.340 175.510 0.196 0.000 1.241 110 N CA -0.141 52.949 53.050 0.066 0.000 0.883 110 N CB 0.800 39.337 38.487 0.084 0.000 1.202 110 N HN 0.003 nan 8.380 nan 0.000 0.512 111 F N 1.122 121.163 119.950 0.152 0.000 2.435 111 F HA 0.248 4.776 4.527 0.001 0.000 0.316 111 F C 1.586 177.408 175.800 0.036 0.000 1.220 111 F CA -0.827 57.161 58.000 -0.020 0.000 1.241 111 F CB 0.107 38.922 39.000 -0.308 0.000 1.234 111 F HN -0.169 nan 8.300 nan 0.000 0.569 112 L N 2.890 124.215 121.223 0.169 0.000 2.529 112 L HA -0.050 4.291 4.340 0.002 0.000 0.287 112 L C -1.164 175.802 176.870 0.161 0.000 1.241 112 L CA -1.102 53.803 54.840 0.109 0.000 0.857 112 L CB -0.076 41.997 42.059 0.023 0.000 1.113 112 L HN 0.408 nan 8.230 nan 0.000 0.504 113 P HA -0.142 nan 4.420 nan 0.000 0.216 113 P C 1.323 178.747 177.300 0.206 0.000 1.150 113 P CA 1.369 64.601 63.100 0.219 0.000 0.837 113 P CB 0.092 31.865 31.700 0.122 0.000 0.786 114 G N -0.246 108.612 108.800 0.098 0.000 2.509 114 G HA2 -0.116 3.845 3.960 0.002 0.000 0.218 114 G HA3 -0.116 3.845 3.960 0.002 0.000 0.218 114 G C 1.614 176.519 174.900 0.009 0.000 1.124 114 G CA 0.667 45.801 45.100 0.056 0.000 0.776 114 G HN 0.334 nan 8.290 nan 0.000 0.547 115 A N 0.438 123.213 122.820 -0.074 0.000 1.933 115 A HA -0.011 4.310 4.320 0.002 0.000 0.218 115 A C 2.110 179.567 177.584 -0.210 0.000 1.175 115 A CA 1.345 53.245 52.037 -0.228 0.000 0.628 115 A CB -0.551 18.216 19.000 -0.389 0.000 0.814 115 A HN 0.412 nan 8.150 nan 0.000 0.444 116 Y N -0.164 120.218 120.300 0.138 0.000 2.242 116 Y HA -0.023 4.528 4.550 0.001 0.000 0.291 116 Y C 2.847 178.830 175.900 0.138 0.000 1.137 116 Y CA 0.706 58.900 58.100 0.156 0.000 1.181 116 Y CB -0.615 37.907 38.460 0.104 0.000 0.989 116 Y HN 0.313 nan 8.280 nan 0.000 0.527 117 A N 0.027 122.964 122.820 0.195 0.000 1.930 117 A HA -0.225 4.096 4.320 0.002 0.000 0.217 117 A C 2.107 179.743 177.584 0.087 0.000 1.175 117 A CA 1.593 53.710 52.037 0.132 0.000 0.627 117 A CB -0.582 18.472 19.000 0.090 0.000 0.815 117 A HN 0.527 nan 8.150 nan 0.000 0.443 118 Q N -0.528 119.298 119.800 0.043 0.000 2.046 118 Q HA -0.109 4.232 4.340 0.002 0.000 0.200 118 Q C 2.037 178.055 176.000 0.030 0.000 0.975 118 Q CA 1.534 57.338 55.803 0.003 0.000 0.836 118 Q CB -0.339 28.365 28.738 -0.056 0.000 0.896 118 Q HN 0.731 nan 8.270 nan 0.000 0.428 119 I N 0.414 121.032 120.570 0.081 0.000 2.208 119 I HA -0.304 3.866 4.170 0.002 0.000 0.245 119 I C 2.672 178.871 176.117 0.136 0.000 1.097 119 I CA 1.104 62.519 61.300 0.192 0.000 1.363 119 I CB -0.348 37.848 38.000 0.326 0.000 1.051 119 I HN 0.168 nan 8.210 nan 0.000 0.413 120 S N 1.017 116.813 115.700 0.159 0.000 2.368 120 S HA -0.267 4.204 4.470 0.002 0.000 0.225 120 S C 1.904 176.457 174.600 -0.079 0.000 1.030 120 S CA 2.256 60.503 58.200 0.078 0.000 0.999 120 S CB -0.478 62.884 63.200 0.270 0.000 0.844 120 S HN 0.511 nan 8.310 nan 0.000 0.459 121 N N 1.313 120.013 118.700 0.001 0.000 2.069 121 N HA -0.035 4.706 4.740 0.002 0.000 0.191 121 N C 1.779 177.277 175.510 -0.020 0.000 1.031 121 N CA 1.905 54.949 53.050 -0.011 0.000 0.852 121 N CB -0.729 37.760 38.487 0.003 0.000 1.018 121 N HN 0.432 nan 8.380 nan 0.000 0.423 122 A N 0.232 123.058 122.820 0.009 0.000 1.902 122 A HA 0.047 4.368 4.320 0.002 0.000 0.217 122 A C 2.375 180.044 177.584 0.142 0.000 1.181 122 A CA 1.969 54.041 52.037 0.058 0.000 0.623 122 A CB -1.348 17.666 19.000 0.023 0.000 0.818 122 A HN 0.490 nan 8.150 nan 0.000 0.443 123 A N -0.349 122.483 122.820 0.021 0.000 1.902 123 A HA -0.149 4.172 4.320 0.002 0.000 0.217 123 A C 2.272 179.820 177.584 -0.060 0.000 1.181 123 A CA 1.535 53.447 52.037 -0.209 0.000 0.623 123 A CB -0.419 17.769 19.000 -1.354 0.000 0.818 123 A HN 0.550 nan 8.150 nan 0.000 0.443 124 R N -1.091 119.275 120.500 -0.222 0.000 2.090 124 R HA -0.053 4.288 4.340 0.002 0.000 0.228 124 R C 2.372 178.738 176.300 0.110 0.000 1.110 124 R CA 1.047 57.122 56.100 -0.041 0.000 0.973 124 R CB -0.237 30.014 30.300 -0.081 0.000 0.869 124 R HN 0.492 nan 8.270 nan 0.000 0.440 125 Q N 0.430 120.268 119.800 0.063 0.000 2.096 125 Q HA -0.109 4.232 4.340 0.002 0.000 0.204 125 Q C 2.140 178.203 176.000 0.106 0.000 0.982 125 Q CA 1.849 57.695 55.803 0.071 0.000 0.850 125 Q CB -0.264 28.491 28.738 0.028 0.000 0.901 125 Q HN 0.329 nan 8.270 nan 0.000 0.422 126 A N 0.311 123.195 122.820 0.106 0.000 1.930 126 A HA -0.170 4.151 4.320 0.002 0.000 0.217 126 A C 1.845 179.599 177.584 0.283 0.000 1.175 126 A CA 1.010 53.079 52.037 0.052 0.000 0.627 126 A CB -0.986 17.848 19.000 -0.276 0.000 0.815 126 A HN 0.546 nan 8.150 nan 0.000 0.443 127 W N 1.042 122.531 121.300 0.316 0.000 2.358 127 W HA -0.112 4.549 4.660 0.001 0.000 0.303 127 W C 1.621 178.235 176.519 0.158 0.000 1.208 127 W CA 1.899 59.433 57.345 0.314 0.000 1.274 127 W CB -0.227 29.356 29.460 0.205 0.000 1.138 127 W HN 0.340 nan 8.180 nan 0.000 0.515 128 K N -0.189 120.438 120.400 0.378 0.000 2.365 128 K HA -0.120 4.201 4.320 0.002 0.000 0.199 128 K C 1.929 178.618 176.600 0.149 0.000 1.045 128 K CA 0.643 57.076 56.287 0.242 0.000 0.962 128 K CB -0.185 32.414 32.500 0.166 0.000 0.759 128 K HN -0.047 nan 8.250 nan 0.000 0.469 129 R N 0.760 121.333 120.500 0.122 0.000 2.310 129 R HA 0.155 4.496 4.340 0.002 0.000 0.202 129 R C -0.049 176.277 176.300 0.043 0.000 0.933 129 R CA -0.149 55.990 56.100 0.064 0.000 1.054 129 R CB 0.125 30.447 30.300 0.036 0.000 0.985 129 R HN 0.045 nan 8.270 nan 0.000 0.489 130 L N 2.319 123.569 121.223 0.046 0.000 2.467 130 L HA 0.143 4.484 4.340 0.002 0.000 0.270 130 L C -1.576 175.304 176.870 0.017 0.000 1.205 130 L CA -1.602 53.237 54.840 -0.002 0.000 0.828 130 L CB 0.075 42.088 42.059 -0.077 0.000 1.101 130 L HN 0.071 nan 8.230 nan 0.000 0.479 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P CA 0.000 63.110 63.100 0.016 0.000 0.800 131 P CB 0.000 31.704 31.700 0.007 0.000 0.726