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 1cdm_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA XXXXXXXXXX EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MMT 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.864 176.870 -0.009 0.000 1.165 4 L CA 0.000 54.852 54.840 0.021 0.000 0.813 4 L CB 0.000 42.094 42.059 0.058 0.000 0.961 5 T N -0.961 113.573 114.554 -0.034 0.000 2.795 5 T HA 0.124 4.474 4.350 -0.000 0.000 0.314 5 T C 1.009 175.677 174.700 -0.053 0.000 1.069 5 T CA 0.534 62.608 62.100 -0.043 0.000 1.071 5 T CB 0.848 69.684 68.868 -0.053 0.000 0.988 5 T HN 0.752 nan 8.240 nan 0.000 0.543 6 E N 0.694 120.871 120.200 -0.038 0.000 2.051 6 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 6 E C 2.027 178.598 176.600 -0.050 0.000 0.991 6 E CA 1.705 58.088 56.400 -0.028 0.000 0.799 6 E CB -0.138 29.553 29.700 -0.016 0.000 0.748 6 E HN 0.943 nan 8.360 nan 0.000 0.449 7 E N 0.151 120.310 120.200 -0.068 0.000 2.150 7 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 7 E C 2.141 178.642 176.600 -0.166 0.000 0.985 7 E CA 1.035 57.382 56.400 -0.087 0.000 0.814 7 E CB -0.228 29.427 29.700 -0.076 0.000 0.752 7 E HN 0.306 nan 8.360 nan 0.000 0.466 8 Q N 0.620 120.275 119.800 -0.241 0.000 2.046 8 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 8 Q C 2.300 177.900 176.000 -0.667 0.000 0.975 8 Q CA 1.526 57.006 55.803 -0.539 0.000 0.836 8 Q CB -0.077 28.369 28.738 -0.486 0.000 0.896 8 Q HN 0.389 nan 8.270 nan 0.000 0.428 9 I N 0.312 120.734 120.570 -0.246 0.000 2.361 9 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 9 I C 2.221 178.422 176.117 0.139 0.000 1.133 9 I CA 0.883 62.202 61.300 0.031 0.000 1.413 9 I CB -0.262 37.802 38.000 0.107 0.000 1.073 9 I HN 0.185 nan 8.210 nan 0.000 0.424 10 A N 0.269 123.100 122.820 0.019 0.000 1.968 10 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 10 A C 2.158 179.770 177.584 0.047 0.000 1.169 10 A CA 1.282 53.343 52.037 0.040 0.000 0.638 10 A CB -0.374 18.627 19.000 0.001 0.000 0.812 10 A HN 0.420 nan 8.150 nan 0.000 0.446 11 E N -0.776 119.403 120.200 -0.036 0.000 2.072 11 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 11 E C 1.584 178.350 176.600 0.278 0.000 0.982 11 E CA 0.961 57.379 56.400 0.029 0.000 0.803 11 E CB -0.281 29.360 29.700 -0.099 0.000 0.755 11 E HN 0.785 nan 8.360 nan 0.000 0.453 12 F N 1.211 121.332 119.950 0.284 0.000 2.293 12 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 12 F C 2.496 178.663 175.800 0.612 0.000 1.086 12 F CA 0.301 58.594 58.000 0.490 0.000 1.375 12 F CB 0.061 39.335 39.000 0.457 0.000 1.045 12 F HN -0.072 nan 8.300 nan 0.000 0.516 13 K N 0.702 121.423 120.400 0.535 0.000 2.062 13 K HA -0.207 4.113 4.320 -0.000 0.000 0.205 13 K C 1.992 178.659 176.600 0.112 0.000 1.051 13 K CA 1.351 57.682 56.287 0.073 0.000 0.941 13 K CB -0.043 32.379 32.500 -0.129 0.000 0.719 13 K HN 0.036 nan 8.250 nan 0.000 0.440 14 E N 0.824 121.123 120.200 0.164 0.000 2.051 14 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 14 E C 1.608 178.303 176.600 0.159 0.000 0.991 14 E CA 1.674 58.147 56.400 0.122 0.000 0.799 14 E CB -0.264 29.501 29.700 0.107 0.000 0.748 14 E HN 0.333 nan 8.360 nan 0.000 0.449 15 A N 0.008 123.008 122.820 0.301 0.000 1.883 15 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 15 A C 2.292 180.025 177.584 0.249 0.000 1.186 15 A CA 1.551 53.793 52.037 0.342 0.000 0.624 15 A CB -1.158 18.227 19.000 0.642 0.000 0.822 15 A HN 0.465 nan 8.150 nan 0.000 0.444 16 F N 1.469 121.434 119.950 0.025 0.000 2.091 16 F HA -0.226 4.301 4.527 0.000 0.000 0.299 16 F C 2.546 178.249 175.800 -0.161 0.000 1.103 16 F CA 2.115 59.877 58.000 -0.396 0.000 1.228 16 F CB -0.208 38.547 39.000 -0.407 0.000 0.984 16 F HN 0.207 nan 8.300 nan 0.000 0.477 17 S N 0.585 116.290 115.700 0.008 0.000 2.419 17 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 17 S C 1.989 176.518 174.600 -0.118 0.000 1.016 17 S CA 1.231 59.404 58.200 -0.044 0.000 0.974 17 S CB -0.411 62.790 63.200 0.003 0.000 0.786 17 S HN 0.377 nan 8.310 nan 0.000 0.492 18 L N -0.641 120.495 121.223 -0.144 0.000 2.179 18 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 18 L C 1.805 178.497 176.870 -0.296 0.000 1.096 18 L CA 0.974 55.678 54.840 -0.226 0.000 0.779 18 L CB -0.387 41.507 42.059 -0.275 0.000 0.922 18 L HN 0.267 nan 8.230 nan 0.000 0.443 19 F N -0.368 119.445 119.950 -0.228 0.000 2.270 19 F HA -0.075 4.452 4.527 -0.000 0.000 0.295 19 F C 1.454 177.074 175.800 -0.299 0.000 1.087 19 F CA 0.408 58.260 58.000 -0.247 0.000 1.365 19 F CB -0.255 38.563 39.000 -0.303 0.000 1.056 19 F HN -0.025 nan 8.300 nan 0.000 0.506 20 D N 1.071 121.322 120.400 -0.249 0.000 2.745 20 D HA -0.031 4.609 4.640 -0.000 0.000 0.229 20 D C 1.447 177.679 176.300 -0.114 0.000 1.088 20 D CA 0.207 54.057 54.000 -0.250 0.000 1.054 20 D CB -0.096 40.481 40.800 -0.371 0.000 1.132 20 D HN -0.094 nan 8.370 nan 0.000 0.464 21 K N 0.903 121.259 120.400 -0.074 0.000 2.071 21 K HA -0.218 4.102 4.320 -0.000 0.000 0.217 21 K C 1.270 177.849 176.600 -0.036 0.000 1.054 21 K CA 1.828 58.086 56.287 -0.048 0.000 0.937 21 K CB -0.329 32.153 32.500 -0.031 0.000 0.719 21 K HN 0.526 nan 8.250 nan 0.000 0.454 22 D N -1.180 119.203 120.400 -0.028 0.000 2.347 22 D HA 0.009 4.649 4.640 -0.000 0.000 0.215 22 D C 0.871 177.166 176.300 -0.008 0.000 0.976 22 D CA 0.829 54.820 54.000 -0.015 0.000 0.884 22 D CB -0.360 40.436 40.800 -0.007 0.000 0.915 22 D HN 0.267 nan 8.370 nan 0.000 0.526 23 G N 1.793 110.587 108.800 -0.011 0.000 2.324 23 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.292 23 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.292 23 G C 0.195 175.113 174.900 0.029 0.000 1.079 23 G CA 0.441 45.546 45.100 0.009 0.000 1.026 23 G HN 0.576 nan 8.290 nan 0.000 0.506 24 D N -1.078 119.347 120.400 0.041 0.000 2.431 24 D HA 0.366 5.006 4.640 -0.000 0.000 0.213 24 D C 1.667 178.021 176.300 0.091 0.000 1.130 24 D CA 0.383 54.414 54.000 0.051 0.000 0.834 24 D CB -0.283 40.538 40.800 0.035 0.000 0.985 24 D HN 1.535 nan 8.370 nan 0.000 0.504 25 G N 0.530 109.423 108.800 0.155 0.000 2.179 25 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 25 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 25 G C 0.363 175.479 174.900 0.360 0.000 0.977 25 G CA 0.626 45.876 45.100 0.251 0.000 0.641 25 G HN 0.872 nan 8.290 nan 0.000 0.533 26 T N -1.452 113.238 114.554 0.227 0.000 2.900 26 T HA 0.737 5.087 4.350 -0.000 0.000 0.295 26 T C -0.363 174.346 174.700 0.015 0.000 1.044 26 T CA -0.880 61.325 62.100 0.176 0.000 0.995 26 T CB 2.545 71.475 68.868 0.103 0.000 1.072 26 T HN 0.531 nan 8.240 nan 0.000 0.473 27 I N 3.567 124.122 120.570 -0.026 0.000 2.328 27 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 27 I C 1.004 177.093 176.117 -0.046 0.000 1.012 27 I CA -0.672 60.554 61.300 -0.123 0.000 1.195 27 I CB 1.526 39.381 38.000 -0.241 0.000 1.350 27 I HN 0.934 nan 8.210 nan 0.000 0.464 28 T N 0.086 114.619 114.554 -0.035 0.000 2.897 28 T HA 0.200 4.550 4.350 -0.000 0.000 0.278 28 T C 1.390 176.078 174.700 -0.021 0.000 0.981 28 T CA -0.142 61.949 62.100 -0.016 0.000 0.973 28 T CB 1.412 70.276 68.868 -0.006 0.000 1.092 28 T HN 0.680 nan 8.240 nan 0.000 0.543 29 T N -1.056 113.491 114.554 -0.012 0.000 2.788 29 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 29 T C 1.698 176.396 174.700 -0.002 0.000 1.044 29 T CA 0.851 62.944 62.100 -0.011 0.000 1.139 29 T CB -0.473 68.392 68.868 -0.005 0.000 0.867 29 T HN 0.643 nan 8.240 nan 0.000 0.454 30 K N 1.151 121.551 120.400 0.000 0.000 2.063 30 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 30 K C 2.558 179.165 176.600 0.012 0.000 1.048 30 K CA 1.790 58.080 56.287 0.005 0.000 0.928 30 K CB -0.171 32.331 32.500 0.003 0.000 0.713 30 K HN 0.566 nan 8.250 nan 0.000 0.442 31 E N 0.807 121.012 120.200 0.009 0.000 2.106 31 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 31 E C 2.128 178.773 176.600 0.075 0.000 0.984 31 E CA 0.719 57.135 56.400 0.026 0.000 0.806 31 E CB -0.030 29.671 29.700 0.001 0.000 0.750 31 E HN 0.214 nan 8.360 nan 0.000 0.458 32 L N 0.361 121.608 121.223 0.040 0.000 1.994 32 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 32 L C 2.603 179.526 176.870 0.090 0.000 1.071 32 L CA 1.376 56.251 54.840 0.057 0.000 0.745 32 L CB -0.801 41.236 42.059 -0.036 0.000 0.892 32 L HN 0.258 nan 8.230 nan 0.000 0.431 33 G N -0.954 107.875 108.800 0.048 0.000 2.459 33 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 33 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 33 G C 1.550 176.478 174.900 0.045 0.000 1.183 33 G CA 1.325 46.450 45.100 0.042 0.000 0.776 33 G HN 0.269 nan 8.290 nan 0.000 0.552 34 T N 0.663 115.241 114.554 0.039 0.000 2.665 34 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 34 T C 2.526 177.246 174.700 0.032 0.000 1.035 34 T CA 1.484 63.601 62.100 0.028 0.000 1.151 34 T CB -0.331 68.548 68.868 0.018 0.000 0.862 34 T HN 0.053 nan 8.240 nan 0.000 0.438 35 V N 1.122 121.073 119.914 0.062 0.000 2.358 35 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 35 V C 2.458 178.589 176.094 0.062 0.000 1.047 35 V CA 1.547 63.877 62.300 0.050 0.000 1.035 35 V CB -0.509 31.367 31.823 0.088 0.000 0.658 35 V HN 0.490 nan 8.190 nan 0.000 0.452 36 M N -0.980 118.685 119.600 0.108 0.000 2.279 36 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 36 M C 2.353 178.681 176.300 0.046 0.000 1.062 36 M CA 1.585 56.940 55.300 0.091 0.000 1.099 36 M CB -0.296 32.365 32.600 0.101 0.000 1.394 36 M HN 0.222 nan 8.290 nan 0.000 0.426 37 R N -0.483 120.037 120.500 0.033 0.000 2.119 37 R HA -0.050 4.290 4.340 -0.000 0.000 0.222 37 R C 2.385 178.686 176.300 0.003 0.000 1.088 37 R CA 1.577 57.687 56.100 0.016 0.000 0.984 37 R CB -0.237 30.071 30.300 0.013 0.000 0.884 37 R HN 0.416 nan 8.270 nan 0.000 0.447 38 S N 0.499 116.197 115.700 -0.003 0.000 2.447 38 S HA -0.032 4.438 4.470 -0.000 0.000 0.233 38 S C 1.616 176.196 174.600 -0.032 0.000 1.006 38 S CA 0.771 58.958 58.200 -0.021 0.000 0.957 38 S CB -0.057 63.124 63.200 -0.032 0.000 0.773 38 S HN 0.238 nan 8.310 nan 0.000 0.507 39 L N 0.838 122.047 121.223 -0.024 0.000 2.700 39 L HA 0.427 4.767 4.340 -0.000 0.000 0.234 39 L C 1.532 178.392 176.870 -0.017 0.000 1.156 39 L CA 0.203 55.023 54.840 -0.033 0.000 0.946 39 L CB -0.085 41.959 42.059 -0.024 0.000 1.216 39 L HN 0.544 nan 8.230 nan 0.000 0.493 40 G N -0.069 108.726 108.800 -0.009 0.000 2.132 40 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.234 40 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.234 40 G C 0.035 174.940 174.900 0.009 0.000 0.989 40 G CA -0.059 45.039 45.100 -0.003 0.000 0.676 40 G HN 0.350 nan 8.290 nan 0.000 0.522 41 Q N -0.186 119.625 119.800 0.018 0.000 2.195 41 Q HA 0.734 5.074 4.340 -0.000 0.000 0.250 41 Q C 0.229 176.242 176.000 0.022 0.000 0.988 41 Q CA -0.731 55.087 55.803 0.026 0.000 0.911 41 Q CB 0.730 29.494 28.738 0.042 0.000 1.258 41 Q HN 0.138 nan 8.270 nan 0.000 0.475 42 N N 1.662 120.375 118.700 0.022 0.000 2.673 42 N HA 0.233 4.973 4.740 -0.000 0.000 0.265 42 N C -2.603 172.918 175.510 0.018 0.000 1.709 42 N CA -0.760 52.300 53.050 0.017 0.000 0.792 42 N CB 1.051 39.545 38.487 0.012 0.000 1.286 42 N HN 0.514 nan 8.380 nan 0.000 0.506 43 P HA 0.067 nan 4.420 nan 0.000 0.269 43 P C 0.175 177.483 177.300 0.014 0.000 1.209 43 P CA 0.100 63.211 63.100 0.019 0.000 0.776 43 P CB 0.784 32.498 31.700 0.023 0.000 0.876 44 T N -1.762 112.798 114.554 0.010 0.000 2.918 44 T HA 0.116 4.466 4.350 -0.000 0.000 0.283 44 T C 1.345 176.049 174.700 0.006 0.000 1.001 44 T CA -0.616 61.489 62.100 0.008 0.000 1.041 44 T CB 1.143 70.015 68.868 0.006 0.000 1.028 44 T HN 0.546 nan 8.240 nan 0.000 0.511 45 E N 1.394 121.597 120.200 0.005 0.000 2.160 45 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 45 E C 1.970 178.572 176.600 0.002 0.000 0.991 45 E CA 1.744 58.146 56.400 0.004 0.000 0.810 45 E CB -0.986 28.716 29.700 0.003 0.000 0.742 45 E HN 0.785 nan 8.360 nan 0.000 0.466 46 A N 1.380 124.201 122.820 0.002 0.000 1.897 46 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 46 A C 2.092 179.676 177.584 0.001 0.000 1.181 46 A CA 1.415 53.453 52.037 0.001 0.000 0.620 46 A CB -0.446 18.555 19.000 0.002 0.000 0.821 46 A HN 0.342 nan 8.150 nan 0.000 0.443 47 E N -0.200 120.001 120.200 0.002 0.000 2.150 47 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 47 E C 1.871 178.470 176.600 -0.001 0.000 0.985 47 E CA 0.891 57.292 56.400 0.002 0.000 0.814 47 E CB -0.222 29.481 29.700 0.005 0.000 0.752 47 E HN 0.612 nan 8.360 nan 0.000 0.466 48 L N 0.520 121.743 121.223 -0.001 0.000 2.072 48 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 48 L C 2.637 179.502 176.870 -0.008 0.000 1.079 48 L CA 0.842 55.679 54.840 -0.005 0.000 0.752 48 L CB -0.189 41.869 42.059 -0.001 0.000 0.906 48 L HN 0.098 nan 8.230 nan 0.000 0.436 49 Q N 0.372 120.169 119.800 -0.005 0.000 2.084 49 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 49 Q C 1.685 177.681 176.000 -0.006 0.000 0.978 49 Q CA 1.806 57.606 55.803 -0.004 0.000 0.844 49 Q CB -0.162 28.575 28.738 -0.002 0.000 0.898 49 Q HN 0.393 nan 8.270 nan 0.000 0.426 50 D N -0.856 119.540 120.400 -0.006 0.000 2.178 50 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 50 D C 1.780 178.072 176.300 -0.013 0.000 0.974 50 D CA 1.028 55.023 54.000 -0.008 0.000 0.841 50 D CB -0.142 40.654 40.800 -0.006 0.000 0.953 50 D HN 0.371 nan 8.370 nan 0.000 0.478 51 M N 0.001 119.591 119.600 -0.016 0.000 2.086 51 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 51 M C 1.967 178.252 176.300 -0.025 0.000 1.067 51 M CA 0.937 56.222 55.300 -0.026 0.000 1.116 51 M CB -0.015 32.565 32.600 -0.035 0.000 1.348 51 M HN -0.018 nan 8.290 nan 0.000 0.407 52 I N 0.775 121.333 120.570 -0.020 0.000 2.179 52 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 52 I C 1.802 177.916 176.117 -0.005 0.000 1.088 52 I CA 1.811 63.105 61.300 -0.010 0.000 1.357 52 I CB -1.727 36.269 38.000 -0.006 0.000 1.051 52 I HN 0.429 nan 8.210 nan 0.000 0.409 53 N N 0.521 119.217 118.700 -0.006 0.000 2.104 53 N HA -0.248 4.492 4.740 -0.000 0.000 0.190 53 N C 1.745 177.250 175.510 -0.009 0.000 1.024 53 N CA 1.099 54.146 53.050 -0.005 0.000 0.853 53 N CB -0.184 38.300 38.487 -0.005 0.000 1.008 53 N HN 0.414 nan 8.380 nan 0.000 0.424 54 E N 0.724 120.915 120.200 -0.014 0.000 2.409 54 E HA -0.104 4.246 4.350 -0.000 0.000 0.198 54 E C 0.718 177.303 176.600 -0.024 0.000 1.024 54 E CA 0.728 57.117 56.400 -0.019 0.000 0.861 54 E CB 0.336 30.021 29.700 -0.024 0.000 0.788 54 E HN 0.348 nan 8.360 nan 0.000 0.521 55 V N -2.522 117.381 119.914 -0.019 0.000 3.329 55 V HA 0.217 4.337 4.120 -0.000 0.000 0.317 55 V C -0.305 175.789 176.094 0.000 0.000 1.495 55 V CA -0.471 61.818 62.300 -0.019 0.000 1.105 55 V CB 0.624 32.428 31.823 -0.031 0.000 0.985 55 V HN -0.047 nan 8.190 nan 0.000 0.475 56 D N 1.808 122.211 120.400 0.005 0.000 2.468 56 D HA 0.658 5.298 4.640 -0.000 0.000 0.218 56 D C 1.331 177.635 176.300 0.007 0.000 1.155 56 D CA 0.729 54.737 54.000 0.014 0.000 0.924 56 D CB 1.427 42.236 40.800 0.015 0.000 1.029 56 D HN 0.358 nan 8.370 nan 0.000 0.515 57 A N 3.864 126.687 122.820 0.005 0.000 1.851 57 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 57 A C 1.630 179.215 177.584 0.003 0.000 1.195 57 A CA 1.794 53.831 52.037 -0.001 0.000 0.622 57 A CB -0.427 18.570 19.000 -0.005 0.000 0.831 57 A HN 0.648 nan 8.150 nan 0.000 0.444 58 D N -0.812 119.592 120.400 0.007 0.000 2.323 58 D HA 0.246 4.886 4.640 -0.000 0.000 0.239 58 D C 1.041 177.347 176.300 0.010 0.000 1.129 58 D CA 0.621 54.625 54.000 0.008 0.000 0.865 58 D CB -1.273 39.534 40.800 0.011 0.000 0.913 58 D HN 0.791 nan 8.370 nan 0.000 0.517 59 G N 2.129 110.935 108.800 0.009 0.000 2.416 59 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.301 59 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.301 59 G C 0.793 175.700 174.900 0.011 0.000 0.985 59 G CA 0.694 45.799 45.100 0.009 0.000 0.934 59 G HN 0.618 nan 8.290 nan 0.000 0.513 60 N N -0.187 118.523 118.700 0.016 0.000 2.336 60 N HA 0.258 4.998 4.740 -0.000 0.000 0.189 60 N C 1.688 177.209 175.510 0.018 0.000 1.113 60 N CA 0.911 53.972 53.050 0.018 0.000 0.858 60 N CB -0.092 38.409 38.487 0.023 0.000 0.970 60 N HN 1.459 nan 8.380 nan 0.000 0.471 61 G N -0.038 108.772 108.800 0.017 0.000 2.176 61 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.253 61 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.253 61 G C 0.093 175.004 174.900 0.019 0.000 0.979 61 G CA 0.808 45.917 45.100 0.015 0.000 0.641 61 G HN 0.883 nan 8.290 nan 0.000 0.530 62 T N -1.648 112.924 114.554 0.030 0.000 2.896 62 T HA 0.745 5.095 4.350 -0.000 0.000 0.297 62 T C -0.320 174.420 174.700 0.066 0.000 1.108 62 T CA -0.869 61.255 62.100 0.040 0.000 1.004 62 T CB 2.505 71.400 68.868 0.045 0.000 1.159 62 T HN 0.560 nan 8.240 nan 0.000 0.499 63 I N 2.842 123.466 120.570 0.090 0.000 2.353 63 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 63 I C -0.212 176.061 176.117 0.259 0.000 0.992 63 I CA -0.671 60.723 61.300 0.157 0.000 1.268 63 I CB 1.199 39.308 38.000 0.181 0.000 1.387 63 I HN 0.816 nan 8.210 nan 0.000 0.478 64 D N 4.496 125.038 120.400 0.238 0.000 2.442 64 D HA 0.154 4.794 4.640 -0.000 0.000 0.254 64 D C 0.784 177.189 176.300 0.174 0.000 1.069 64 D CA -0.647 53.496 54.000 0.239 0.000 1.017 64 D CB 0.695 41.563 40.800 0.114 0.000 1.172 64 D HN 0.474 nan 8.370 nan 0.000 0.561 65 F N 0.148 119.857 119.950 -0.403 0.000 2.095 65 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 65 F C -0.928 174.790 175.800 -0.137 0.000 1.104 65 F CA 0.954 58.546 58.000 -0.680 0.000 1.232 65 F CB -0.649 37.823 39.000 -0.880 0.000 0.987 65 F HN 0.257 nan 8.300 nan 0.000 0.475 66 P HA -0.195 nan 4.420 nan 0.000 0.215 66 P C 1.024 178.235 177.300 -0.148 0.000 1.153 66 P CA 2.073 65.016 63.100 -0.263 0.000 0.853 66 P CB -0.075 31.552 31.700 -0.122 0.000 0.788 67 E N -1.850 118.333 120.200 -0.029 0.000 2.072 67 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 67 E C 1.801 178.434 176.600 0.054 0.000 0.985 67 E CA 0.757 57.168 56.400 0.019 0.000 0.801 67 E CB -0.612 29.129 29.700 0.068 0.000 0.750 67 E HN 0.182 nan 8.360 nan 0.000 0.452 68 F N 1.172 121.104 119.950 -0.031 0.000 2.126 68 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 68 F C 1.974 177.700 175.800 -0.123 0.000 1.096 68 F CA 1.000 59.012 58.000 0.020 0.000 1.255 68 F CB -0.161 39.023 39.000 0.306 0.000 0.997 68 F HN -0.023 nan 8.300 nan 0.000 0.479 69 L N 0.096 121.257 121.223 -0.103 0.000 2.012 69 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 69 L C 2.504 179.253 176.870 -0.202 0.000 1.073 69 L CA 2.462 57.175 54.840 -0.210 0.000 0.748 69 L CB -1.386 40.479 42.059 -0.323 0.000 0.891 69 L HN 0.163 nan 8.230 nan 0.000 0.431 70 T N -0.845 113.615 114.554 -0.157 0.000 2.746 70 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 70 T C 1.859 176.460 174.700 -0.164 0.000 1.039 70 T CA 1.694 63.718 62.100 -0.126 0.000 1.142 70 T CB -0.296 68.520 68.868 -0.087 0.000 0.866 70 T HN 0.366 nan 8.240 nan 0.000 0.444 71 M N 0.750 120.225 119.600 -0.208 0.000 2.065 71 M HA -0.147 4.333 4.480 -0.000 0.000 0.259 71 M C 2.096 178.193 176.300 -0.339 0.000 1.071 71 M CA 1.889 57.039 55.300 -0.250 0.000 1.109 71 M CB -0.344 32.079 32.600 -0.295 0.000 1.313 71 M HN 0.117 nan 8.290 nan 0.000 0.408 72 M N 0.897 120.164 119.600 -0.554 0.000 2.144 72 M HA -0.037 4.443 4.480 -0.000 0.000 0.260 72 M C 1.602 177.670 176.300 -0.388 0.000 1.067 72 M CA 1.295 56.163 55.300 -0.720 0.000 1.095 72 M CB -2.100 29.574 32.600 -1.542 0.000 1.365 72 M HN 0.424 nan 8.290 nan 0.000 0.406 85 I N 1.185 121.899 120.570 0.240 0.000 2.277 85 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 85 I C 2.482 178.876 176.117 0.463 0.000 1.094 85 I CA 1.065 62.586 61.300 0.369 0.000 1.393 85 I CB -0.183 38.007 38.000 0.317 0.000 1.078 85 I HN -0.018 nan 8.210 nan 0.000 0.417 86 R N 1.518 122.241 120.500 0.372 0.000 2.105 86 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 86 R C 2.037 178.459 176.300 0.204 0.000 1.135 86 R CA 1.592 57.829 56.100 0.229 0.000 0.967 86 R CB -0.382 29.910 30.300 -0.012 0.000 0.861 86 R HN 0.328 nan 8.270 nan 0.000 0.442 87 E N -0.106 120.205 120.200 0.185 0.000 2.072 87 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 87 E C 1.911 178.629 176.600 0.197 0.000 0.985 87 E CA 1.342 57.833 56.400 0.151 0.000 0.801 87 E CB -0.335 29.444 29.700 0.131 0.000 0.750 87 E HN 0.474 nan 8.360 nan 0.000 0.452 88 A N 0.999 123.996 122.820 0.296 0.000 1.930 88 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 88 A C 2.009 179.837 177.584 0.407 0.000 1.175 88 A CA 0.863 53.150 52.037 0.416 0.000 0.627 88 A CB -0.719 18.612 19.000 0.552 0.000 0.815 88 A HN 0.246 nan 8.150 nan 0.000 0.443 89 F N 0.631 120.565 119.950 -0.026 0.000 2.126 89 F HA -0.156 4.370 4.527 -0.000 0.000 0.299 89 F C 2.230 177.955 175.800 -0.124 0.000 1.096 89 F CA 1.928 59.628 58.000 -0.501 0.000 1.255 89 F CB -0.247 38.491 39.000 -0.437 0.000 0.997 89 F HN 0.136 nan 8.300 nan 0.000 0.479 90 R N -0.373 120.119 120.500 -0.014 0.000 2.152 90 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 90 R C 2.075 178.319 176.300 -0.094 0.000 1.117 90 R CA 1.260 57.309 56.100 -0.085 0.000 0.981 90 R CB -0.447 29.858 30.300 0.008 0.000 0.870 90 R HN 0.279 nan 8.270 nan 0.000 0.451 91 V N -0.299 119.607 119.914 -0.014 0.000 2.548 91 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 91 V C 1.525 177.498 176.094 -0.202 0.000 1.055 91 V CA 1.573 63.818 62.300 -0.092 0.000 1.065 91 V CB -0.371 31.397 31.823 -0.092 0.000 0.681 91 V HN 0.217 nan 8.190 nan 0.000 0.462 92 F N -0.046 119.790 119.950 -0.189 0.000 2.179 92 F HA 0.054 4.581 4.527 0.000 0.000 0.292 92 F C 1.481 177.109 175.800 -0.286 0.000 1.089 92 F CA 1.026 58.912 58.000 -0.189 0.000 1.295 92 F CB -0.102 38.804 39.000 -0.156 0.000 1.041 92 F HN 0.092 nan 8.300 nan 0.000 0.487 93 D N 1.037 121.244 120.400 -0.322 0.000 2.600 93 D HA 0.015 4.655 4.640 -0.000 0.000 0.226 93 D C 1.038 177.208 176.300 -0.216 0.000 1.119 93 D CA 0.228 54.006 54.000 -0.370 0.000 1.051 93 D CB -0.088 40.277 40.800 -0.725 0.000 1.106 93 D HN 0.175 nan 8.370 nan 0.000 0.491 94 K N 0.687 120.993 120.400 -0.157 0.000 2.044 94 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 94 K C 1.268 177.804 176.600 -0.106 0.000 1.049 94 K CA 1.604 57.810 56.287 -0.135 0.000 0.927 94 K CB -0.043 32.360 32.500 -0.161 0.000 0.713 94 K HN 0.382 nan 8.250 nan 0.000 0.443 95 D N -0.480 119.864 120.400 -0.093 0.000 2.349 95 D HA 0.001 4.641 4.640 -0.000 0.000 0.224 95 D C 1.054 177.331 176.300 -0.038 0.000 1.029 95 D CA 0.741 54.705 54.000 -0.059 0.000 0.879 95 D CB -0.091 40.681 40.800 -0.046 0.000 0.906 95 D HN 0.322 nan 8.370 nan 0.000 0.528 96 G N 1.802 110.568 108.800 -0.056 0.000 2.187 96 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.261 96 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.261 96 G C 0.852 175.763 174.900 0.019 0.000 1.000 96 G CA 0.607 45.688 45.100 -0.032 0.000 0.718 96 G HN 0.608 nan 8.290 nan 0.000 0.519 97 N N 0.550 119.281 118.700 0.051 0.000 2.521 97 N HA 0.270 5.010 4.740 -0.000 0.000 0.188 97 N C 1.657 177.295 175.510 0.213 0.000 1.146 97 N CA 1.065 54.195 53.050 0.133 0.000 0.893 97 N CB -0.431 38.148 38.487 0.153 0.000 0.975 97 N HN 1.651 nan 8.380 nan 0.000 0.451 98 G N -0.995 107.885 108.800 0.135 0.000 2.143 98 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.249 98 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.249 98 G C -0.681 174.151 174.900 -0.113 0.000 0.981 98 G CA 0.406 45.560 45.100 0.091 0.000 0.665 98 G HN 0.472 nan 8.290 nan 0.000 0.528 99 Y N -0.787 119.622 120.300 0.182 0.000 2.433 99 Y HA 0.615 5.165 4.550 -0.000 0.000 0.337 99 Y C 0.432 176.360 175.900 0.046 0.000 1.026 99 Y CA -1.188 57.007 58.100 0.158 0.000 1.037 99 Y CB 1.438 39.958 38.460 0.100 0.000 1.245 99 Y HN 0.105 nan 8.280 nan 0.000 0.443 100 I N 3.452 124.133 120.570 0.185 0.000 2.342 100 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 100 I C 0.050 176.254 176.117 0.146 0.000 1.010 100 I CA -0.305 61.053 61.300 0.097 0.000 1.308 100 I CB 1.141 39.194 38.000 0.090 0.000 1.400 100 I HN 0.644 nan 8.210 nan 0.000 0.488 101 S N 4.317 120.082 115.700 0.107 0.000 2.704 101 S HA 0.625 5.095 4.470 -0.000 0.000 0.305 101 S C 0.959 175.616 174.600 0.095 0.000 1.107 101 S CA -0.308 57.948 58.200 0.094 0.000 0.993 101 S CB 1.859 65.098 63.200 0.065 0.000 1.110 101 S HN 0.685 nan 8.310 nan 0.000 0.534 102 A N 1.235 124.106 122.820 0.084 0.000 1.917 102 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 102 A C 2.327 179.973 177.584 0.102 0.000 1.182 102 A CA 2.152 54.241 52.037 0.087 0.000 0.633 102 A CB -1.711 17.328 19.000 0.066 0.000 0.819 102 A HN 1.391 nan 8.150 nan 0.000 0.448 103 A N -0.570 122.310 122.820 0.099 0.000 1.933 103 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 103 A C 1.944 179.653 177.584 0.208 0.000 1.175 103 A CA 1.689 53.816 52.037 0.150 0.000 0.628 103 A CB -0.477 18.591 19.000 0.114 0.000 0.814 103 A HN 0.655 nan 8.150 nan 0.000 0.444 104 E N -0.871 119.384 120.200 0.092 0.000 2.072 104 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 104 E C 1.956 178.636 176.600 0.135 0.000 0.985 104 E CA 1.069 57.492 56.400 0.039 0.000 0.801 104 E CB -0.220 29.479 29.700 -0.001 0.000 0.750 104 E HN 0.489 nan 8.360 nan 0.000 0.452 105 L N 1.466 122.790 121.223 0.168 0.000 1.994 105 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 105 L C 2.338 179.307 176.870 0.164 0.000 1.071 105 L CA 1.810 56.780 54.840 0.217 0.000 0.745 105 L CB -0.355 41.823 42.059 0.198 0.000 0.892 105 L HN -0.071 nan 8.230 nan 0.000 0.431 106 R N -1.666 118.916 120.500 0.136 0.000 2.127 106 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 106 R C 2.369 178.698 176.300 0.048 0.000 1.134 106 R CA 1.563 57.711 56.100 0.079 0.000 0.975 106 R CB -0.353 29.980 30.300 0.054 0.000 0.865 106 R HN 0.609 nan 8.270 nan 0.000 0.447 107 H N -0.730 118.338 119.070 -0.004 0.000 2.293 107 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 107 H C 2.197 177.487 175.328 -0.064 0.000 1.082 107 H CA 1.874 57.903 56.048 -0.032 0.000 1.308 107 H CB 0.055 29.794 29.762 -0.039 0.000 1.375 107 H HN 0.068 nan 8.280 nan 0.000 0.495 108 V N 1.348 121.284 119.914 0.036 0.000 2.287 108 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 108 V C 2.710 178.758 176.094 -0.076 0.000 1.053 108 V CA 1.407 63.635 62.300 -0.120 0.000 1.027 108 V CB -0.426 31.187 31.823 -0.350 0.000 0.646 108 V HN 0.338 nan 8.190 nan 0.000 0.447 109 M N -0.195 119.401 119.600 -0.006 0.000 2.065 109 M HA -0.177 4.303 4.480 -0.000 0.000 0.259 109 M C 2.320 178.603 176.300 -0.029 0.000 1.069 109 M CA 2.259 57.560 55.300 0.003 0.000 1.110 109 M CB -1.853 30.769 32.600 0.036 0.000 1.328 109 M HN 0.394 nan 8.290 nan 0.000 0.405 110 T N 0.183 114.713 114.554 -0.040 0.000 2.759 110 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 110 T C 1.627 176.291 174.700 -0.060 0.000 1.042 110 T CA 1.753 63.818 62.100 -0.059 0.000 1.140 110 T CB -0.520 68.292 68.868 -0.094 0.000 0.864 110 T HN 0.452 nan 8.240 nan 0.000 0.455 111 N N 0.530 119.193 118.700 -0.061 0.000 2.223 111 N HA 0.009 4.749 4.740 -0.000 0.000 0.185 111 N C 1.321 176.787 175.510 -0.073 0.000 1.016 111 N CA 0.629 53.642 53.050 -0.063 0.000 0.863 111 N CB -0.264 38.181 38.487 -0.070 0.000 0.983 111 N HN 0.327 nan 8.380 nan 0.000 0.429 112 L N -0.732 120.443 121.223 -0.079 0.000 2.627 112 L HA 0.232 4.572 4.340 -0.000 0.000 0.233 112 L C 1.397 178.222 176.870 -0.075 0.000 1.144 112 L CA 0.402 55.188 54.840 -0.091 0.000 0.892 112 L CB -0.337 41.666 42.059 -0.094 0.000 1.039 112 L HN 0.404 nan 8.230 nan 0.000 0.442 113 G N -0.265 108.499 108.800 -0.060 0.000 2.205 113 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.261 113 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.261 113 G C 0.194 175.068 174.900 -0.043 0.000 0.980 113 G CA -0.170 44.899 45.100 -0.051 0.000 0.632 113 G HN 0.483 nan 8.290 nan 0.000 0.533 114 E N 1.134 121.310 120.200 -0.040 0.000 2.344 114 E HA 0.497 4.847 4.350 -0.000 0.000 0.270 114 E C 0.412 176.997 176.600 -0.026 0.000 1.021 114 E CA 0.621 57.005 56.400 -0.028 0.000 0.887 114 E CB 0.619 30.309 29.700 -0.017 0.000 0.997 114 E HN 0.589 nan 8.360 nan 0.000 0.429 115 K N 3.524 123.911 120.400 -0.021 0.000 2.449 115 K HA 0.474 4.794 4.320 -0.000 0.000 0.257 115 K C -0.882 175.710 176.600 -0.013 0.000 0.989 115 K CA -0.599 55.675 56.287 -0.021 0.000 0.916 115 K CB 0.184 nan 32.500 nan 0.000 1.136 115 K HN 0.407 nan 8.250 nan 0.000 0.439 116 L N -1.322 119.895 121.223 -0.011 0.000 2.359 116 L HA 0.754 5.094 4.340 -0.000 0.000 0.256 116 L C 0.115 176.984 176.870 -0.002 0.000 1.026 116 L CA -0.926 53.912 54.840 -0.003 0.000 0.828 116 L CB 1.415 43.477 42.059 0.006 0.000 1.406 116 L HN 0.284 nan 8.230 nan 0.000 0.413 117 T N -0.635 113.921 114.554 0.002 0.000 2.910 117 T HA 0.174 4.524 4.350 -0.000 0.000 0.293 117 T C 0.590 175.295 174.700 0.009 0.000 1.015 117 T CA -0.237 61.865 62.100 0.003 0.000 1.094 117 T CB 0.791 69.661 68.868 0.003 0.000 0.968 117 T HN 0.642 nan 8.240 nan 0.000 0.521 118 D N 1.588 121.993 120.400 0.009 0.000 2.158 118 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 118 D C 1.926 178.237 176.300 0.019 0.000 0.995 118 D CA 1.249 55.258 54.000 0.016 0.000 0.846 118 D CB 0.071 40.879 40.800 0.014 0.000 0.941 118 D HN 0.720 nan 8.370 nan 0.000 0.456 119 E N 1.827 122.036 120.200 0.014 0.000 2.058 119 E HA -0.220 4.129 4.350 -0.000 0.000 0.194 119 E C 1.785 178.395 176.600 0.017 0.000 0.997 119 E CA 1.474 57.883 56.400 0.014 0.000 0.801 119 E CB -0.188 29.518 29.700 0.010 0.000 0.746 119 E HN 0.321 nan 8.360 nan 0.000 0.450 120 E N -0.271 119.939 120.200 0.017 0.000 2.072 120 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 120 E C 2.210 178.827 176.600 0.029 0.000 0.985 120 E CA 1.325 57.737 56.400 0.020 0.000 0.801 120 E CB -0.022 29.688 29.700 0.016 0.000 0.750 120 E HN 0.155 nan 8.360 nan 0.000 0.452 121 V N 1.728 121.661 119.914 0.033 0.000 2.407 121 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 121 V C 2.022 178.145 176.094 0.048 0.000 1.055 121 V CA 1.931 64.260 62.300 0.047 0.000 1.049 121 V CB -0.405 31.448 31.823 0.050 0.000 0.662 121 V HN 0.257 nan 8.190 nan 0.000 0.455 122 D N 0.109 120.532 120.400 0.038 0.000 2.117 122 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 122 D C 2.211 178.530 176.300 0.032 0.000 0.982 122 D CA 1.263 55.285 54.000 0.036 0.000 0.828 122 D CB -0.014 40.802 40.800 0.028 0.000 0.967 122 D HN 0.565 nan 8.370 nan 0.000 0.464 123 E N -0.474 119.742 120.200 0.027 0.000 2.106 123 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 123 E C 2.320 178.934 176.600 0.024 0.000 0.984 123 E CA 0.641 57.054 56.400 0.022 0.000 0.806 123 E CB -0.064 29.646 29.700 0.017 0.000 0.750 123 E HN 0.383 nan 8.360 nan 0.000 0.458 124 M N 0.373 119.992 119.600 0.032 0.000 2.086 124 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 124 M C 2.248 178.572 176.300 0.039 0.000 1.067 124 M CA 1.062 56.383 55.300 0.035 0.000 1.116 124 M CB -0.188 32.442 32.600 0.050 0.000 1.348 124 M HN 0.127 nan 8.290 nan 0.000 0.407 125 I N 0.300 120.901 120.570 0.052 0.000 2.163 125 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 125 I C 2.408 178.553 176.117 0.047 0.000 1.085 125 I CA 1.719 63.056 61.300 0.061 0.000 1.347 125 I CB -1.183 36.857 38.000 0.067 0.000 1.044 125 I HN 0.343 nan 8.210 nan 0.000 0.408 126 R N 0.254 120.776 120.500 0.036 0.000 2.105 126 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 126 R C 2.108 178.419 176.300 0.019 0.000 1.135 126 R CA 0.988 57.104 56.100 0.027 0.000 0.967 126 R CB -0.118 30.195 30.300 0.022 0.000 0.861 126 R HN 0.380 nan 8.270 nan 0.000 0.442 127 E N 0.185 120.394 120.200 0.014 0.000 2.110 127 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 127 E C 1.774 178.371 176.600 -0.004 0.000 0.988 127 E CA 1.451 57.852 56.400 0.002 0.000 0.804 127 E CB -0.037 29.661 29.700 -0.004 0.000 0.745 127 E HN 0.351 nan 8.360 nan 0.000 0.458 128 A N 0.850 123.673 122.820 0.005 0.000 2.030 128 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 128 A C 0.902 178.500 177.584 0.024 0.000 1.164 128 A CA 0.059 52.097 52.037 0.002 0.000 0.697 128 A CB 0.037 19.043 19.000 0.010 0.000 0.827 128 A HN 0.007 nan 8.150 nan 0.000 0.457 129 D N 0.516 120.939 120.400 0.038 0.000 2.346 129 D HA 0.167 4.807 4.640 -0.000 0.000 0.267 129 D C 0.914 177.234 176.300 0.033 0.000 1.320 129 D CA 0.154 54.184 54.000 0.049 0.000 0.951 129 D CB -0.023 40.810 40.800 0.055 0.000 1.079 129 D HN 0.379 nan 8.370 nan 0.000 0.509 130 I N 2.167 122.755 120.570 0.030 0.000 2.235 130 I HA -0.158 4.012 4.170 -0.000 0.000 0.241 130 I C 1.741 177.872 176.117 0.025 0.000 1.085 130 I CA 0.681 61.992 61.300 0.019 0.000 1.378 130 I CB -0.079 37.926 38.000 0.008 0.000 1.076 130 I HN 0.390 nan 8.210 nan 0.000 0.415 131 D N 0.847 121.269 120.400 0.038 0.000 2.347 131 D HA -0.017 4.622 4.640 -0.000 0.000 0.215 131 D C 1.495 177.817 176.300 0.037 0.000 0.976 131 D CA 0.865 54.888 54.000 0.038 0.000 0.884 131 D CB -0.332 40.498 40.800 0.050 0.000 0.915 131 D HN 0.381 nan 8.370 nan 0.000 0.526 132 G N 1.535 110.358 108.800 0.040 0.000 2.160 132 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 132 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 132 G C 0.500 175.421 174.900 0.035 0.000 1.022 132 G CA 0.510 45.630 45.100 0.034 0.000 0.741 132 G HN 0.551 nan 8.290 nan 0.000 0.508 133 D N -0.660 119.769 120.400 0.047 0.000 2.349 133 D HA 0.326 4.966 4.640 -0.000 0.000 0.215 133 D C 1.830 178.149 176.300 0.031 0.000 1.016 133 D CA 0.819 54.840 54.000 0.034 0.000 0.870 133 D CB -0.485 40.339 40.800 0.040 0.000 0.917 133 D HN 1.600 nan 8.370 nan 0.000 0.524 134 G N -0.324 108.505 108.800 0.048 0.000 2.176 134 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 134 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 134 G C 0.016 174.959 174.900 0.071 0.000 0.986 134 G CA 0.148 45.277 45.100 0.047 0.000 0.643 134 G HN 0.507 nan 8.290 nan 0.000 0.522 135 Q N -1.300 118.565 119.800 0.108 0.000 2.615 135 Q HA 0.672 5.012 4.340 -0.000 0.000 0.298 135 Q C -1.089 175.035 176.000 0.207 0.000 1.023 135 Q CA -1.049 54.853 55.803 0.165 0.000 0.768 135 Q CB 2.786 31.650 28.738 0.210 0.000 1.500 135 Q HN 0.265 nan 8.270 nan 0.000 0.441 136 V N 2.669 122.724 119.914 0.235 0.000 2.334 136 V HA 0.244 4.364 4.120 -0.000 0.000 0.281 136 V C -0.281 175.973 176.094 0.268 0.000 1.016 136 V CA -0.809 61.629 62.300 0.229 0.000 0.832 136 V CB 0.701 32.661 31.823 0.228 0.000 0.999 136 V HN 0.753 nan 8.190 nan 0.000 0.439 137 N N 3.395 122.189 118.700 0.157 0.000 2.418 137 N HA 0.125 4.865 4.740 -0.000 0.000 0.283 137 N C 0.903 176.379 175.510 -0.058 0.000 1.267 137 N CA -0.555 52.474 53.050 -0.035 0.000 0.975 137 N CB 0.425 38.766 38.487 -0.242 0.000 1.167 137 N HN 0.423 nan 8.380 nan 0.000 0.581 138 Y N -0.074 119.916 120.300 -0.518 0.000 2.145 138 Y HA -0.107 4.443 4.550 0.000 0.000 0.286 138 Y C 1.650 177.346 175.900 -0.340 0.000 1.145 138 Y CA 1.988 59.565 58.100 -0.871 0.000 1.148 138 Y CB -0.289 37.571 38.460 -1.001 0.000 0.981 138 Y HN 0.651 nan 8.280 nan 0.000 0.507 139 E N 0.359 120.362 120.200 -0.330 0.000 2.110 139 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 139 E C 1.986 178.459 176.600 -0.212 0.000 0.988 139 E CA 1.818 58.048 56.400 -0.282 0.000 0.804 139 E CB -0.248 29.381 29.700 -0.119 0.000 0.745 139 E HN 0.635 nan 8.360 nan 0.000 0.458 140 E N -0.436 119.695 120.200 -0.115 0.000 2.152 140 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 140 E C 1.679 178.261 176.600 -0.031 0.000 0.983 140 E CA 0.503 56.876 56.400 -0.046 0.000 0.818 140 E CB -0.161 29.552 29.700 0.022 0.000 0.758 140 E HN 0.236 nan 8.360 nan 0.000 0.467 141 F N 1.029 120.852 119.950 -0.212 0.000 2.146 141 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 141 F C 2.054 177.704 175.800 -0.251 0.000 1.096 141 F CA 0.952 58.843 58.000 -0.182 0.000 1.275 141 F CB 0.007 38.955 39.000 -0.087 0.000 1.008 141 F HN -0.200 nan 8.300 nan 0.000 0.480 142 V N 0.063 119.845 119.914 -0.220 0.000 2.261 142 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 142 V C 2.351 178.325 176.094 -0.200 0.000 1.047 142 V CA 2.097 64.234 62.300 -0.271 0.000 1.015 142 V CB -0.829 30.736 31.823 -0.430 0.000 0.642 142 V HN 0.278 nan 8.190 nan 0.000 0.446 143 Q N -0.646 119.050 119.800 -0.174 0.000 2.112 143 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 143 Q C 2.123 178.048 176.000 -0.126 0.000 0.987 143 Q CA 1.938 57.666 55.803 -0.124 0.000 0.858 143 Q CB -0.473 28.208 28.738 -0.096 0.000 0.905 143 Q HN 0.442 nan 8.270 nan 0.000 0.420 144 M N -1.221 118.284 119.600 -0.159 0.000 2.358 144 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 144 M C 0.755 176.942 176.300 -0.189 0.000 1.064 144 M CA 1.060 56.256 55.300 -0.173 0.000 1.093 144 M CB -0.068 32.398 32.600 -0.223 0.000 1.401 144 M HN 0.273 nan 8.290 nan 0.000 0.440 145 M N -0.823 118.649 119.600 -0.213 0.000 2.371 145 M HA 0.116 4.596 4.480 -0.000 0.000 0.246 145 M C 0.893 177.138 176.300 -0.093 0.000 1.103 145 M CA 0.351 55.552 55.300 -0.166 0.000 1.010 145 M CB -0.665 31.812 32.600 -0.205 0.000 1.457 145 M HN 0.133 nan 8.290 nan 0.000 0.486 146 T N 0.000 114.500 114.554 -0.089 0.000 3.816 146 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 146 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 146 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658