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 1n9m_1_A DATA FIRST_RESID 14 DATA SEQUENCE EAGITGTWYN QLGATFIVTA GADGALTGTY ESAVGNAESR YVLTGRYDSA DATA SEQUENCE PATDGSGTAL GWTVAWKNNY RNAHSATTWS GQYVGGAEAR INTQWLLTSG DATA SEQUENCE TTEANAWKST LVGHDTFTKV K 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.559 176.600 -0.069 0.000 1.382 14 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 14 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 15 A N 0.078 122.861 122.820 -0.062 0.000 2.386 15 A HA 0.975 5.292 4.320 -0.005 0.000 0.308 15 A C 0.434 177.970 177.584 -0.081 0.000 1.128 15 A CA 0.464 52.463 52.037 -0.064 0.000 0.789 15 A CB 1.395 20.377 19.000 -0.030 0.000 1.325 15 A HN 1.024 nan 8.150 nan 0.000 0.437 16 G N -0.415 108.346 108.800 -0.066 0.000 3.110 16 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.238 16 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.238 16 G C 0.910 175.666 174.900 -0.241 0.000 1.647 16 G CA 0.324 45.361 45.100 -0.105 0.000 1.146 16 G HN 0.955 nan 8.290 nan 0.000 0.545 17 I N 2.477 122.712 120.570 -0.559 0.000 2.315 17 I HA 0.010 4.177 4.170 -0.005 0.000 0.248 17 I C 1.576 177.607 176.117 -0.143 0.000 1.117 17 I CA 1.469 62.503 61.300 -0.443 0.000 1.404 17 I CB -0.462 37.127 38.000 -0.685 0.000 1.071 17 I HN 0.373 nan 8.210 nan 0.000 0.419 18 T N 1.820 116.235 114.554 -0.231 0.000 2.831 18 T HA 0.389 4.736 4.350 -0.005 0.000 0.291 18 T C 0.287 174.874 174.700 -0.189 0.000 0.981 18 T CA 0.776 62.752 62.100 -0.206 0.000 1.174 18 T CB 0.247 69.002 68.868 -0.188 0.000 0.929 18 T HN 0.651 nan 8.240 nan 0.000 0.532 19 G N 2.562 111.215 108.800 -0.244 0.000 2.345 19 G HA2 0.362 4.319 3.960 -0.005 0.000 0.285 19 G HA3 0.362 4.319 3.960 -0.005 0.000 0.285 19 G C -1.119 173.510 174.900 -0.451 0.000 1.297 19 G CA -0.896 43.985 45.100 -0.364 0.000 0.875 19 G HN 0.572 nan 8.290 nan 0.000 0.506 20 T N 0.872 115.104 114.554 -0.537 0.000 2.770 20 T HA 0.591 4.938 4.350 -0.005 0.000 0.283 20 T C -1.132 173.131 174.700 -0.729 0.000 0.988 20 T CA 0.134 61.913 62.100 -0.535 0.000 0.957 20 T CB 0.726 69.361 68.868 -0.388 0.000 0.930 20 T HN 0.417 nan 8.240 nan 0.000 0.443 21 W N 2.138 123.060 121.300 -0.629 0.000 2.706 21 W HA 0.672 5.329 4.660 -0.003 0.000 0.346 21 W C -1.043 175.234 176.519 -0.402 0.000 1.071 21 W CA -0.868 56.259 57.345 -0.363 0.000 1.206 21 W CB 1.216 30.568 29.460 -0.180 0.000 1.413 21 W HN 0.550 nan 8.180 nan 0.000 0.542 22 Y N 2.083 122.696 120.300 0.521 0.000 2.457 22 Y HA 0.314 4.861 4.550 -0.005 0.000 0.343 22 Y C 0.278 176.339 175.900 0.268 0.000 0.994 22 Y CA -1.310 56.989 58.100 0.332 0.000 1.031 22 Y CB 1.350 39.905 38.460 0.159 0.000 1.246 22 Y HN 0.437 nan 8.280 nan 0.000 0.449 23 N N 0.489 119.296 118.700 0.178 0.000 2.813 23 N HA 0.143 4.880 4.740 -0.005 0.000 0.320 23 N C 0.480 175.989 175.510 -0.002 0.000 1.315 23 N CA -0.813 52.139 53.050 -0.164 0.000 0.871 23 N CB 0.467 38.547 38.487 -0.677 0.000 1.241 23 N HN 0.584 nan 8.380 nan 0.000 0.602 24 Q N -0.462 119.324 119.800 -0.024 0.000 2.482 24 Q HA 0.108 4.445 4.340 -0.005 0.000 0.209 24 Q C 0.456 176.478 176.000 0.037 0.000 0.961 24 Q CA 0.983 56.802 55.803 0.026 0.000 0.945 24 Q CB -0.412 28.346 28.738 0.033 0.000 1.012 24 Q HN 0.716 nan 8.270 nan 0.000 0.515 25 L N 0.058 121.307 121.223 0.043 0.000 2.769 25 L HA 0.354 4.692 4.340 -0.005 0.000 0.240 25 L C 0.753 177.665 176.870 0.069 0.000 1.163 25 L CA 0.212 55.087 54.840 0.058 0.000 0.962 25 L CB 0.210 42.313 42.059 0.074 0.000 1.258 25 L HN 0.386 nan 8.230 nan 0.000 0.513 26 G N 0.605 109.452 108.800 0.079 0.000 2.160 26 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.251 26 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.251 26 G C 0.416 175.391 174.900 0.126 0.000 1.008 26 G CA 0.203 45.361 45.100 0.096 0.000 0.724 26 G HN 0.497 nan 8.290 nan 0.000 0.514 27 A N -0.522 122.378 122.820 0.133 0.000 2.332 27 A HA 0.740 5.058 4.320 -0.005 0.000 0.258 27 A C 0.613 178.239 177.584 0.069 0.000 1.087 27 A CA 0.940 53.022 52.037 0.076 0.000 0.802 27 A CB 0.638 19.679 19.000 0.068 0.000 1.042 27 A HN 0.794 nan 8.150 nan 0.000 0.489 28 T N 2.109 116.611 114.554 -0.085 0.000 2.809 28 T HA 0.460 4.808 4.350 -0.005 0.000 0.296 28 T C -1.188 173.364 174.700 -0.245 0.000 1.015 28 T CA 0.058 62.083 62.100 -0.125 0.000 0.954 28 T CB 0.205 69.054 68.868 -0.031 0.000 0.950 28 T HN 0.488 nan 8.240 nan 0.000 0.450 29 F N 5.625 125.331 119.950 -0.407 0.000 2.382 29 F HA 0.626 5.151 4.527 -0.004 0.000 0.361 29 F C -1.170 174.446 175.800 -0.307 0.000 1.109 29 F CA -2.136 55.608 58.000 -0.427 0.000 1.031 29 F CB 0.208 38.913 39.000 -0.493 0.000 1.234 29 F HN 0.419 nan 8.300 nan 0.000 0.445 30 I N 7.539 127.950 120.570 -0.266 0.000 2.312 30 I HA 0.486 4.653 4.170 -0.005 0.000 0.290 30 I C -0.699 175.180 176.117 -0.397 0.000 1.008 30 I CA -0.869 60.228 61.300 -0.338 0.000 1.226 30 I CB 1.397 39.281 38.000 -0.194 0.000 1.371 30 I HN 0.441 nan 8.210 nan 0.000 0.468 31 V N 5.238 124.841 119.914 -0.518 0.000 3.007 31 V HA 0.599 4.716 4.120 -0.005 0.000 0.311 31 V C -0.639 175.256 176.094 -0.332 0.000 1.120 31 V CA -0.043 61.967 62.300 -0.483 0.000 0.980 31 V CB 2.854 34.152 31.823 -0.875 0.000 1.033 31 V HN 0.727 nan 8.190 nan 0.000 0.429 32 T N 4.839 119.247 114.554 -0.244 0.000 2.812 32 T HA 0.729 5.076 4.350 -0.005 0.000 0.282 32 T C -0.402 174.189 174.700 -0.182 0.000 0.990 32 T CA 0.066 62.053 62.100 -0.189 0.000 0.960 32 T CB 1.394 70.188 68.868 -0.123 0.000 0.948 32 T HN 1.132 nan 8.240 nan 0.000 0.438 33 A N 2.782 125.467 122.820 -0.225 0.000 2.252 33 A HA 0.748 5.065 4.320 -0.005 0.000 0.309 33 A C 0.793 178.368 177.584 -0.014 0.000 1.285 33 A CA -0.606 51.287 52.037 -0.240 0.000 0.900 33 A CB 0.214 18.795 19.000 -0.698 0.000 1.157 33 A HN 0.935 nan 8.150 nan 0.000 0.536 34 G N 0.444 109.327 108.800 0.138 0.000 2.572 34 G HA2 0.468 4.425 3.960 -0.005 0.000 0.261 34 G HA3 0.468 4.425 3.960 -0.005 0.000 0.261 34 G C 0.988 175.990 174.900 0.172 0.000 1.197 34 G CA 0.109 45.282 45.100 0.122 0.000 0.870 34 G HN 1.303 nan 8.290 nan 0.000 0.548 35 A N 0.107 122.979 122.820 0.087 0.000 2.168 35 A HA 0.035 4.352 4.320 -0.005 0.000 0.215 35 A C 1.706 179.300 177.584 0.016 0.000 1.152 35 A CA 1.635 53.712 52.037 0.066 0.000 0.716 35 A CB -0.089 18.932 19.000 0.035 0.000 0.794 35 A HN 0.652 nan 8.150 nan 0.000 0.465 36 D N -2.039 118.367 120.400 0.010 0.000 2.328 36 D HA 0.245 4.883 4.640 -0.005 0.000 0.221 36 D C 1.086 177.337 176.300 -0.082 0.000 1.072 36 D CA 0.789 54.771 54.000 -0.029 0.000 0.850 36 D CB -0.404 40.391 40.800 -0.008 0.000 0.922 36 D HN 0.657 nan 8.370 nan 0.000 0.516 37 G N -0.180 108.530 108.800 -0.149 0.000 2.175 37 G HA2 -0.135 3.823 3.960 -0.005 0.000 0.244 37 G HA3 -0.135 3.823 3.960 -0.005 0.000 0.244 37 G C 0.435 175.309 174.900 -0.043 0.000 0.982 37 G CA 0.056 44.920 45.100 -0.393 0.000 0.641 37 G HN 0.794 nan 8.290 nan 0.000 0.527 38 A N 0.290 123.183 122.820 0.121 0.000 2.354 38 A HA 0.768 5.086 4.320 -0.005 0.000 0.269 38 A C 0.344 178.057 177.584 0.214 0.000 1.109 38 A CA -0.150 51.977 52.037 0.150 0.000 0.800 38 A CB 0.507 19.555 19.000 0.080 0.000 1.045 38 A HN 0.796 nan 8.150 nan 0.000 0.489 39 L N 2.373 123.690 121.223 0.157 0.000 2.307 39 L HA 0.610 4.947 4.340 -0.005 0.000 0.284 39 L C 0.287 177.171 176.870 0.022 0.000 1.023 39 L CA -0.420 54.455 54.840 0.058 0.000 0.810 39 L CB 1.844 43.940 42.059 0.063 0.000 1.231 39 L HN 0.910 nan 8.230 nan 0.000 0.423 40 T N -0.597 113.938 114.554 -0.032 0.000 2.909 40 T HA 0.928 5.275 4.350 -0.005 0.000 0.299 40 T C -0.164 174.498 174.700 -0.064 0.000 1.073 40 T CA -0.240 61.844 62.100 -0.026 0.000 0.999 40 T CB 2.653 71.511 68.868 -0.015 0.000 1.098 40 T HN 0.935 nan 8.240 nan 0.000 0.477 41 G N 0.933 109.708 108.800 -0.042 0.000 2.398 41 G HA2 0.522 4.479 3.960 -0.005 0.000 0.251 41 G HA3 0.522 4.479 3.960 -0.005 0.000 0.251 41 G C -0.776 174.121 174.900 -0.005 0.000 1.277 41 G CA -0.027 45.039 45.100 -0.057 0.000 0.927 41 G HN 1.703 nan 8.290 nan 0.000 0.477 42 T N -2.714 111.847 114.554 0.012 0.000 2.903 42 T HA 0.698 5.045 4.350 -0.005 0.000 0.299 42 T C -1.692 173.102 174.700 0.156 0.000 1.093 42 T CA -0.603 61.543 62.100 0.076 0.000 1.002 42 T CB 2.515 71.408 68.868 0.042 0.000 1.127 42 T HN 1.199 nan 8.240 nan 0.000 0.488 43 Y N 0.432 120.787 120.300 0.092 0.000 2.391 43 Y HA 0.616 5.163 4.550 -0.004 0.000 0.341 43 Y C -0.422 175.634 175.900 0.260 0.000 0.965 43 Y CA -0.793 57.387 58.100 0.133 0.000 1.067 43 Y CB 2.037 40.520 38.460 0.038 0.000 1.199 43 Y HN 0.966 nan 8.280 nan 0.000 0.450 44 E N 3.593 123.870 120.200 0.128 0.000 2.185 44 E HA 0.386 4.733 4.350 -0.005 0.000 0.261 44 E C -1.442 175.292 176.600 0.225 0.000 0.879 44 E CA -0.501 56.043 56.400 0.241 0.000 0.756 44 E CB 1.319 31.076 29.700 0.096 0.000 1.152 44 E HN 0.526 nan 8.360 nan 0.000 0.416 45 S N 2.664 118.608 115.700 0.406 0.000 2.541 45 S HA 0.539 5.007 4.470 -0.005 0.000 0.283 45 S C 0.480 175.163 174.600 0.138 0.000 1.196 45 S CA 0.063 58.440 58.200 0.296 0.000 1.062 45 S CB 1.398 64.717 63.200 0.197 0.000 1.009 45 S HN 0.640 nan 8.310 nan 0.000 0.502 46 A N 3.597 126.472 122.820 0.092 0.000 2.267 46 A HA 0.428 4.746 4.320 -0.005 0.000 0.213 46 A C 0.599 178.191 177.584 0.014 0.000 1.192 46 A CA 0.446 52.513 52.037 0.051 0.000 0.851 46 A CB -0.258 18.773 19.000 0.053 0.000 0.881 46 A HN 1.119 nan 8.150 nan 0.000 0.494 47 V N -4.758 115.147 119.914 -0.014 0.000 3.074 47 V HA 0.915 5.033 4.120 -0.005 0.000 0.314 47 V C 0.310 176.318 176.094 -0.143 0.000 1.117 47 V CA -0.314 61.951 62.300 -0.060 0.000 1.014 47 V CB 0.721 32.514 31.823 -0.049 0.000 1.057 47 V HN 1.826 nan 8.190 nan 0.000 0.438 48 G N 1.990 110.699 108.800 -0.151 0.000 2.698 48 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.225 48 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.225 48 G C -0.354 174.422 174.900 -0.205 0.000 1.345 48 G CA 0.100 45.065 45.100 -0.225 0.000 0.871 48 G HN 1.689 nan 8.290 nan 0.000 0.540 49 N N 1.279 119.832 118.700 -0.246 0.000 2.895 49 N HA 0.578 5.315 4.740 -0.005 0.000 0.277 49 N C 0.076 175.479 175.510 -0.177 0.000 1.185 49 N CA 0.991 53.939 53.050 -0.170 0.000 1.106 49 N CB -0.484 37.914 38.487 -0.147 0.000 1.422 49 N HN 1.549 nan 8.380 nan 0.000 0.521 50 A N 1.670 124.430 122.820 -0.100 0.000 2.566 50 A HA 0.565 4.883 4.320 -0.005 0.000 0.297 50 A C -1.141 176.532 177.584 0.149 0.000 1.059 50 A CA -0.824 51.237 52.037 0.040 0.000 0.691 50 A CB 1.240 20.106 19.000 -0.223 0.000 1.282 50 A HN 0.476 nan 8.150 nan 0.000 0.401 51 E N 1.784 122.140 120.200 0.259 0.000 2.275 51 E HA 0.609 4.956 4.350 -0.005 0.000 0.270 51 E C 0.028 176.544 176.600 -0.140 0.000 0.882 51 E CA 0.206 56.624 56.400 0.030 0.000 0.758 51 E CB 1.663 31.354 29.700 -0.015 0.000 1.195 51 E HN 1.597 nan 8.360 nan 0.000 0.419 52 S N 2.221 117.801 115.700 -0.200 0.000 3.368 52 S HA -0.215 4.252 4.470 -0.005 0.000 0.632 52 S C -0.575 173.948 174.600 -0.128 0.000 2.690 52 S CA 0.737 58.761 58.200 -0.294 0.000 3.124 52 S CB -0.242 62.496 63.200 -0.771 0.000 0.317 52 S HN 0.685 nan 8.310 nan 0.000 1.617 53 R N 0.081 120.466 120.500 -0.193 0.000 2.486 53 R HA 0.597 4.934 4.340 -0.005 0.000 0.286 53 R C -1.125 175.033 176.300 -0.235 0.000 0.999 53 R CA -0.283 55.785 56.100 -0.053 0.000 0.993 53 R CB 0.609 30.899 30.300 -0.017 0.000 1.084 53 R HN 0.541 nan 8.270 nan 0.000 0.487 54 Y N -0.294 120.067 120.300 0.101 0.000 2.446 54 Y HA 0.248 4.795 4.550 -0.004 0.000 0.345 54 Y C 0.303 176.215 175.900 0.021 0.000 0.984 54 Y CA -1.140 56.993 58.100 0.055 0.000 1.058 54 Y CB 1.848 40.306 38.460 -0.004 0.000 1.220 54 Y HN 0.192 nan 8.280 nan 0.000 0.455 55 V N 4.747 124.738 119.914 0.128 0.000 2.655 55 V HA 0.136 4.254 4.120 -0.005 0.000 0.300 55 V C -0.100 176.031 176.094 0.061 0.000 1.044 55 V CA -0.111 62.233 62.300 0.074 0.000 1.095 55 V CB 0.314 32.167 31.823 0.050 0.000 0.952 55 V HN 0.584 nan 8.190 nan 0.000 0.485 56 L N 2.998 124.258 121.223 0.061 0.000 2.323 56 L HA 1.025 5.362 4.340 -0.005 0.000 0.265 56 L C -0.410 176.503 176.870 0.072 0.000 1.012 56 L CA -0.202 54.683 54.840 0.076 0.000 0.820 56 L CB 2.352 44.473 42.059 0.102 0.000 1.334 56 L HN 0.545 nan 8.230 nan 0.000 0.427 57 T N -0.030 114.587 114.554 0.106 0.000 2.883 57 T HA 0.918 5.265 4.350 -0.005 0.000 0.301 57 T C -0.518 174.280 174.700 0.164 0.000 1.158 57 T CA 0.119 62.280 62.100 0.102 0.000 1.007 57 T CB 1.597 70.506 68.868 0.069 0.000 1.186 57 T HN 1.368 nan 8.240 nan 0.000 0.499 58 G N 2.216 111.111 108.800 0.158 0.000 2.490 58 G HA2 0.651 4.608 3.960 -0.005 0.000 0.308 58 G HA3 0.651 4.608 3.960 -0.005 0.000 0.308 58 G C -2.065 172.940 174.900 0.175 0.000 1.286 58 G CA -0.765 44.456 45.100 0.203 0.000 0.825 58 G HN 0.732 nan 8.290 nan 0.000 0.479 59 R N -1.053 119.568 120.500 0.201 0.000 2.740 59 R HA 0.598 4.936 4.340 -0.005 0.000 0.273 59 R C -1.643 174.817 176.300 0.266 0.000 0.998 59 R CA -0.656 55.555 56.100 0.186 0.000 0.900 59 R CB 1.805 32.159 30.300 0.091 0.000 1.223 59 R HN 0.909 nan 8.270 nan 0.000 0.466 60 Y N -2.131 118.199 120.300 0.050 0.000 2.615 60 Y HA 0.460 5.007 4.550 -0.005 0.000 0.341 60 Y C -0.786 175.136 175.900 0.037 0.000 1.089 60 Y CA -1.627 56.502 58.100 0.048 0.000 1.049 60 Y CB 1.014 39.490 38.460 0.026 0.000 1.296 60 Y HN 0.429 nan 8.280 nan 0.000 0.470 61 D N 1.228 121.643 120.400 0.025 0.000 2.358 61 D HA 0.140 4.778 4.640 -0.005 0.000 0.258 61 D C 0.641 176.865 176.300 -0.126 0.000 1.223 61 D CA 0.499 54.459 54.000 -0.066 0.000 0.886 61 D CB 1.029 41.857 40.800 0.047 0.000 1.120 61 D HN 0.696 nan 8.370 nan 0.000 0.482 62 S N 2.250 117.771 115.700 -0.298 0.000 2.575 62 S HA 0.319 4.786 4.470 -0.005 0.000 0.215 62 S C 0.622 175.210 174.600 -0.021 0.000 0.966 62 S CA -0.185 57.889 58.200 -0.209 0.000 0.911 62 S CB 0.352 63.348 63.200 -0.340 0.000 0.780 62 S HN 0.454 nan 8.310 nan 0.000 0.514 63 A N 2.674 125.488 122.820 -0.010 0.000 3.266 63 A HA 0.601 4.919 4.320 -0.005 0.000 0.310 63 A C -2.714 174.893 177.584 0.038 0.000 1.066 63 A CA -1.238 50.811 52.037 0.021 0.000 0.839 63 A CB 0.382 19.383 19.000 0.003 0.000 1.192 63 A HN 0.374 nan 8.150 nan 0.000 0.496 64 P HA 0.383 nan 4.420 nan 0.000 0.272 64 P C 0.399 177.735 177.300 0.059 0.000 1.240 64 P CA 0.015 63.161 63.100 0.077 0.000 0.791 64 P CB 0.776 32.545 31.700 0.114 0.000 0.978 65 A N 1.310 124.162 122.820 0.053 0.000 2.483 65 A HA 0.261 4.579 4.320 -0.005 0.000 0.238 65 A C 1.199 178.811 177.584 0.046 0.000 1.070 65 A CA 0.414 52.477 52.037 0.043 0.000 0.770 65 A CB -0.629 18.393 19.000 0.037 0.000 1.008 65 A HN 0.652 nan 8.150 nan 0.000 0.497 66 T N -1.564 113.013 114.554 0.038 0.000 3.273 66 T HA 0.209 4.556 4.350 -0.005 0.000 0.254 66 T C 0.025 174.744 174.700 0.031 0.000 1.002 66 T CA 0.414 62.537 62.100 0.037 0.000 0.913 66 T CB -0.428 68.460 68.868 0.033 0.000 1.056 66 T HN 0.672 nan 8.240 nan 0.000 0.576 67 D N 0.025 120.444 120.400 0.030 0.000 2.368 67 D HA 0.307 4.944 4.640 -0.005 0.000 0.218 67 D C 1.552 177.867 176.300 0.024 0.000 1.112 67 D CA 0.041 54.056 54.000 0.025 0.000 0.834 67 D CB -0.422 40.392 40.800 0.022 0.000 0.953 67 D HN 0.485 nan 8.370 nan 0.000 0.505 68 G N -0.653 108.163 108.800 0.028 0.000 2.176 68 G HA2 -0.241 3.717 3.960 -0.005 0.000 0.232 68 G HA3 -0.241 3.717 3.960 -0.005 0.000 0.232 68 G C 0.319 175.234 174.900 0.026 0.000 0.986 68 G CA 0.047 45.161 45.100 0.025 0.000 0.643 68 G HN 0.376 nan 8.290 nan 0.000 0.522 69 S N 0.317 116.037 115.700 0.034 0.000 2.603 69 S HA 0.603 5.070 4.470 -0.005 0.000 0.268 69 S C 1.169 175.797 174.600 0.047 0.000 1.317 69 S CA 0.167 58.390 58.200 0.037 0.000 1.012 69 S CB 1.281 64.506 63.200 0.042 0.000 0.926 69 S HN 1.218 nan 8.310 nan 0.000 0.539 70 G N 0.721 109.549 108.800 0.047 0.000 2.651 70 G HA2 0.384 4.341 3.960 -0.005 0.000 0.260 70 G HA3 0.384 4.341 3.960 -0.005 0.000 0.260 70 G C -0.627 174.342 174.900 0.115 0.000 1.216 70 G CA -0.431 44.707 45.100 0.064 0.000 0.913 70 G HN 0.577 nan 8.290 nan 0.000 0.535 71 T N 0.863 115.527 114.554 0.182 0.000 2.743 71 T HA 0.538 4.885 4.350 -0.005 0.000 0.292 71 T C 0.617 175.438 174.700 0.202 0.000 0.972 71 T CA -0.002 62.228 62.100 0.218 0.000 0.967 71 T CB 1.099 70.160 68.868 0.322 0.000 0.926 71 T HN 0.813 nan 8.240 nan 0.000 0.459 72 A N 4.480 127.396 122.820 0.160 0.000 2.477 72 A HA 0.687 5.005 4.320 -0.005 0.000 0.246 72 A C 0.125 177.822 177.584 0.188 0.000 1.078 72 A CA -0.373 51.753 52.037 0.149 0.000 0.770 72 A CB -0.199 18.864 19.000 0.105 0.000 1.011 72 A HN 0.970 nan 8.150 nan 0.000 0.494 73 L N -0.428 120.912 121.223 0.195 0.000 2.671 73 L HA 1.013 5.350 4.340 -0.005 0.000 0.259 73 L C -0.311 176.696 176.870 0.229 0.000 1.021 73 L CA -0.586 54.398 54.840 0.240 0.000 0.871 73 L CB 1.805 44.025 42.059 0.268 0.000 1.472 73 L HN 1.047 nan 8.230 nan 0.000 0.410 74 G N -0.185 108.777 108.800 0.270 0.000 2.698 74 G HA2 0.674 4.631 3.960 -0.005 0.000 0.293 74 G HA3 0.674 4.631 3.960 -0.005 0.000 0.293 74 G C -2.432 172.686 174.900 0.362 0.000 1.437 74 G CA -0.315 44.919 45.100 0.223 0.000 0.852 74 G HN 1.254 nan 8.290 nan 0.000 0.499 75 W N -0.478 120.871 121.300 0.081 0.000 3.025 75 W HA 0.804 5.462 4.660 -0.003 0.000 0.343 75 W C -1.125 175.451 176.519 0.095 0.000 1.246 75 W CA -1.255 56.118 57.345 0.046 0.000 1.178 75 W CB 1.112 30.551 29.460 -0.035 0.000 1.463 75 W HN 0.598 nan 8.180 nan 0.000 0.578 76 T N 1.831 116.517 114.554 0.220 0.000 2.861 76 T HA 0.592 4.940 4.350 -0.005 0.000 0.287 76 T C -1.420 173.320 174.700 0.066 0.000 1.003 76 T CA -0.612 61.531 62.100 0.071 0.000 0.977 76 T CB 1.807 70.683 68.868 0.014 0.000 0.996 76 T HN 0.427 nan 8.240 nan 0.000 0.448 77 V N 2.364 122.213 119.914 -0.108 0.000 2.448 77 V HA 0.727 4.844 4.120 -0.005 0.000 0.295 77 V C 0.076 175.818 176.094 -0.588 0.000 1.025 77 V CA -0.948 61.106 62.300 -0.410 0.000 0.859 77 V CB 1.485 32.802 31.823 -0.843 0.000 0.988 77 V HN 1.101 nan 8.190 nan 0.000 0.431 78 A N 4.260 126.851 122.820 -0.382 0.000 2.289 78 A HA 0.528 4.845 4.320 -0.005 0.000 0.298 78 A C -0.510 176.916 177.584 -0.264 0.000 1.208 78 A CA -0.416 51.456 52.037 -0.274 0.000 0.845 78 A CB 0.150 19.111 19.000 -0.065 0.000 1.125 78 A HN 0.940 nan 8.150 nan 0.000 0.517 79 W N 2.703 123.957 121.300 -0.076 0.000 1.564 79 W HA 0.319 4.976 4.660 -0.005 0.000 0.448 79 W C 0.783 177.361 176.519 0.098 0.000 0.601 79 W CA -0.008 57.211 57.345 -0.210 0.000 2.326 79 W CB 0.122 29.382 29.460 -0.334 0.000 1.355 79 W HN 0.614 nan 8.180 nan 0.000 0.382 80 K N 2.813 123.455 120.400 0.403 0.000 2.345 80 K HA 0.306 4.623 4.320 -0.005 0.000 0.255 80 K C -0.304 176.492 176.600 0.327 0.000 0.934 80 K CA -0.489 56.003 56.287 0.342 0.000 0.801 80 K CB 0.873 33.485 32.500 0.187 0.000 1.137 80 K HN 0.186 nan 8.250 nan 0.000 0.424 81 N N 1.515 120.339 118.700 0.207 0.000 3.506 81 N HA 0.110 4.847 4.740 -0.005 0.000 0.331 81 N C -0.395 175.165 175.510 0.084 0.000 1.631 81 N CA -0.720 52.354 53.050 0.041 0.000 0.786 81 N CB 0.073 38.406 38.487 -0.257 0.000 2.023 81 N HN 0.570 nan 8.380 nan 0.000 0.621 82 N N -1.906 116.850 118.700 0.093 0.000 2.515 82 N HA 0.130 4.867 4.740 -0.005 0.000 0.185 82 N C 0.266 175.776 175.510 -0.000 0.000 1.109 82 N CA 0.432 53.502 53.050 0.033 0.000 0.903 82 N CB 0.000 38.467 38.487 -0.034 0.000 0.969 82 N HN 0.370 nan 8.380 nan 0.000 0.450 83 Y N 0.387 120.670 120.300 -0.027 0.000 2.389 83 Y HA 0.206 4.753 4.550 -0.005 0.000 0.292 83 Y C 0.842 176.758 175.900 0.026 0.000 1.117 83 Y CA 0.048 58.147 58.100 -0.003 0.000 1.195 83 Y CB 0.464 38.919 38.460 -0.007 0.000 1.076 83 Y HN -0.041 nan 8.280 nan 0.000 0.548 84 R N -0.793 119.839 120.500 0.220 0.000 2.741 84 R HA 0.346 4.683 4.340 -0.005 0.000 0.276 84 R C -2.122 174.267 176.300 0.148 0.000 1.028 84 R CA -0.976 55.216 56.100 0.153 0.000 0.865 84 R CB 0.907 31.300 30.300 0.156 0.000 1.268 84 R HN -0.118 nan 8.270 nan 0.000 0.475 85 N N -0.512 118.208 118.700 0.033 0.000 2.533 85 N HA 0.384 5.122 4.740 -0.005 0.000 0.289 85 N C -0.797 174.549 175.510 -0.274 0.000 1.103 85 N CA -0.075 52.934 53.050 -0.069 0.000 0.877 85 N CB 2.268 40.673 38.487 -0.136 0.000 1.419 85 N HN 0.732 nan 8.380 nan 0.000 0.517 86 A N 2.179 124.915 122.820 -0.141 0.000 2.275 86 A HA 0.136 4.453 4.320 -0.005 0.000 0.212 86 A C -0.041 177.491 177.584 -0.086 0.000 1.201 86 A CA 0.161 52.115 52.037 -0.138 0.000 0.843 86 A CB -0.535 18.406 19.000 -0.098 0.000 0.873 86 A HN 0.793 nan 8.150 nan 0.000 0.492 87 H N 0.431 119.547 119.070 0.078 0.000 2.672 87 H HA -0.141 4.412 4.556 -0.005 0.000 0.325 87 H C 0.210 175.570 175.328 0.054 0.000 1.158 87 H CA 0.889 56.972 56.048 0.059 0.000 1.134 87 H CB -2.023 27.758 29.762 0.032 0.000 1.553 87 H HN 0.867 nan 8.280 nan 0.000 0.419 88 S N -1.510 114.298 115.700 0.181 0.000 2.615 88 S HA 0.917 5.385 4.470 -0.005 0.000 0.269 88 S C -0.950 173.799 174.600 0.250 0.000 1.161 88 S CA -0.398 57.903 58.200 0.169 0.000 0.817 88 S CB 3.016 66.276 63.200 0.099 0.000 1.131 88 S HN 1.099 nan 8.310 nan 0.000 0.467 89 A N 0.726 123.659 122.820 0.190 0.000 2.547 89 A HA 0.801 5.119 4.320 -0.005 0.000 0.297 89 A C -0.657 176.934 177.584 0.012 0.000 1.056 89 A CA -0.693 51.376 52.037 0.053 0.000 0.688 89 A CB 1.559 20.534 19.000 -0.042 0.000 1.282 89 A HN 0.919 nan 8.150 nan 0.000 0.400 90 T N 2.023 116.509 114.554 -0.114 0.000 2.855 90 T HA 0.721 5.069 4.350 -0.005 0.000 0.281 90 T C 0.007 174.443 174.700 -0.439 0.000 1.007 90 T CA -0.074 61.813 62.100 -0.355 0.000 1.009 90 T CB 1.428 69.877 68.868 -0.698 0.000 0.983 90 T HN 1.058 nan 8.240 nan 0.000 0.455 91 T N 0.124 114.421 114.554 -0.429 0.000 2.807 91 T HA 0.588 4.935 4.350 -0.005 0.000 0.279 91 T C -0.947 173.482 174.700 -0.450 0.000 0.993 91 T CA -0.887 61.018 62.100 -0.325 0.000 0.970 91 T CB 1.075 69.843 68.868 -0.168 0.000 0.950 91 T HN 0.557 nan 8.240 nan 0.000 0.441 92 W N 1.841 122.742 121.300 -0.665 0.000 2.478 92 W HA 0.571 5.229 4.660 -0.004 0.000 0.318 92 W C 0.098 176.318 176.519 -0.498 0.000 1.062 92 W CA -0.868 56.062 57.345 -0.693 0.000 1.210 92 W CB 2.130 30.731 29.460 -1.431 0.000 1.325 92 W HN 0.681 nan 8.180 nan 0.000 0.496 93 S N 1.938 117.614 115.700 -0.040 0.000 2.519 93 S HA 0.868 5.335 4.470 -0.005 0.000 0.309 93 S C -0.062 174.582 174.600 0.073 0.000 1.100 93 S CA -0.018 58.189 58.200 0.011 0.000 1.059 93 S CB 1.306 64.505 63.200 -0.001 0.000 1.008 93 S HN 0.759 nan 8.310 nan 0.000 0.478 94 G N 2.810 111.677 108.800 0.111 0.000 2.450 94 G HA2 0.518 4.475 3.960 -0.005 0.000 0.273 94 G HA3 0.518 4.475 3.960 -0.005 0.000 0.273 94 G C -2.150 172.840 174.900 0.150 0.000 1.221 94 G CA -0.647 44.536 45.100 0.139 0.000 0.900 94 G HN 0.866 nan 8.290 nan 0.000 0.483 95 Q N -1.318 118.577 119.800 0.157 0.000 2.377 95 Q HA 0.601 4.939 4.340 -0.005 0.000 0.279 95 Q C -1.983 174.118 176.000 0.167 0.000 1.049 95 Q CA -1.055 54.842 55.803 0.157 0.000 0.825 95 Q CB 2.646 31.453 28.738 0.117 0.000 1.401 95 Q HN 0.757 nan 8.270 nan 0.000 0.404 96 Y N 1.703 122.035 120.300 0.054 0.000 2.327 96 Y HA 0.543 5.090 4.550 -0.005 0.000 0.336 96 Y C -1.420 174.519 175.900 0.065 0.000 1.035 96 Y CA -0.549 57.565 58.100 0.023 0.000 1.165 96 Y CB 1.324 39.779 38.460 -0.007 0.000 1.181 96 Y HN 0.501 nan 8.280 nan 0.000 0.494 97 V N 7.505 127.071 119.914 -0.580 0.000 2.376 97 V HA 0.516 4.633 4.120 -0.005 0.000 0.287 97 V C 0.650 176.315 176.094 -0.715 0.000 1.015 97 V CA -0.467 61.539 62.300 -0.490 0.000 0.834 97 V CB 0.851 32.573 31.823 -0.168 0.000 1.001 97 V HN 1.069 nan 8.190 nan 0.000 0.428 98 G N 2.607 111.017 108.800 -0.650 0.000 2.588 98 G HA2 0.697 4.654 3.960 -0.005 0.000 0.278 98 G HA3 0.697 4.654 3.960 -0.005 0.000 0.278 98 G C 0.327 175.175 174.900 -0.087 0.000 1.307 98 G CA 0.349 45.261 45.100 -0.312 0.000 1.016 98 G HN 1.577 nan 8.290 nan 0.000 0.503 99 G N -2.204 106.603 108.800 0.010 0.000 2.422 99 G HA2 0.390 4.347 3.960 -0.005 0.000 0.607 99 G HA3 0.390 4.347 3.960 -0.005 0.000 0.607 99 G C 0.943 175.862 174.900 0.032 0.000 1.270 99 G CA 0.503 45.615 45.100 0.020 0.000 0.992 99 G HN 1.669 nan 8.290 nan 0.000 0.499 100 A N -1.168 121.667 122.820 0.025 0.000 1.972 100 A HA 0.260 4.578 4.320 -0.005 0.000 0.219 100 A C 1.342 178.945 177.584 0.032 0.000 1.169 100 A CA 2.539 54.592 52.037 0.025 0.000 0.635 100 A CB -0.118 18.894 19.000 0.019 0.000 0.810 100 A HN 0.612 nan 8.150 nan 0.000 0.446 101 E N 0.099 120.322 120.200 0.039 0.000 3.406 101 E HA 0.535 4.882 4.350 -0.005 0.000 0.210 101 E C -0.355 176.296 176.600 0.084 0.000 1.167 101 E CA -0.222 56.214 56.400 0.059 0.000 1.132 101 E CB 0.155 29.888 29.700 0.056 0.000 1.309 101 E HN 0.443 nan 8.360 nan 0.000 0.424 102 A N 2.492 125.375 122.820 0.104 0.000 2.520 102 A HA 0.362 4.680 4.320 -0.005 0.000 0.235 102 A C 0.334 178.096 177.584 0.297 0.000 1.065 102 A CA 0.198 52.322 52.037 0.145 0.000 0.764 102 A CB 0.469 19.614 19.000 0.241 0.000 1.002 102 A HN 0.308 nan 8.150 nan 0.000 0.502 103 R N 0.403 121.042 120.500 0.233 0.000 2.774 103 R HA 0.577 4.915 4.340 -0.005 0.000 0.272 103 R C -1.527 174.850 176.300 0.130 0.000 1.000 103 R CA -0.613 55.667 56.100 0.299 0.000 0.906 103 R CB 1.635 32.050 30.300 0.192 0.000 1.227 103 R HN 0.669 nan 8.270 nan 0.000 0.468 104 I N 2.140 122.757 120.570 0.078 0.000 2.382 104 I HA 0.282 4.449 4.170 -0.005 0.000 0.286 104 I C -0.518 175.764 176.117 0.275 0.000 1.002 104 I CA -0.728 60.604 61.300 0.053 0.000 1.135 104 I CB 1.567 39.425 38.000 -0.237 0.000 1.288 104 I HN 0.180 nan 8.210 nan 0.000 0.448 105 N N 5.228 124.064 118.700 0.227 0.000 2.424 105 N HA 0.458 5.196 4.740 -0.005 0.000 0.271 105 N C -0.421 175.241 175.510 0.253 0.000 0.985 105 N CA -0.263 52.928 53.050 0.235 0.000 0.921 105 N CB 2.134 40.711 38.487 0.150 0.000 1.149 105 N HN 0.655 nan 8.380 nan 0.000 0.492 106 T N -0.963 113.780 114.554 0.316 0.000 2.883 106 T HA 0.538 4.885 4.350 -0.005 0.000 0.296 106 T C -0.609 174.238 174.700 0.244 0.000 1.117 106 T CA -0.839 61.447 62.100 0.309 0.000 1.006 106 T CB 2.135 71.292 68.868 0.481 0.000 1.191 106 T HN 0.290 nan 8.240 nan 0.000 0.508 107 Q N 0.728 120.613 119.800 0.141 0.000 2.387 107 Q HA 0.611 4.948 4.340 -0.005 0.000 0.273 107 Q C -1.134 174.851 176.000 -0.025 0.000 1.089 107 Q CA -1.021 54.782 55.803 0.000 0.000 0.824 107 Q CB 2.514 31.212 28.738 -0.067 0.000 1.367 107 Q HN 0.839 nan 8.270 nan 0.000 0.443 108 W N 1.564 122.752 121.300 -0.187 0.000 2.962 108 W HA 0.731 5.389 4.660 -0.003 0.000 0.341 108 W C -2.026 174.295 176.519 -0.331 0.000 1.155 108 W CA -1.061 56.029 57.345 -0.426 0.000 1.165 108 W CB 0.707 29.646 29.460 -0.869 0.000 1.435 108 W HN 0.429 nan 8.180 nan 0.000 0.546 109 L N 3.670 124.913 121.223 0.034 0.000 2.349 109 L HA 0.372 4.709 4.340 -0.005 0.000 0.278 109 L C -0.837 176.057 176.870 0.039 0.000 0.996 109 L CA -0.977 53.885 54.840 0.037 0.000 0.825 109 L CB 1.773 43.803 42.059 -0.048 0.000 1.243 109 L HN 0.265 nan 8.230 nan 0.000 0.412 110 L N 3.474 124.775 121.223 0.130 0.000 2.295 110 L HA 0.514 4.851 4.340 -0.005 0.000 0.281 110 L C -0.309 176.564 176.870 0.005 0.000 1.018 110 L CA 0.263 55.111 54.840 0.014 0.000 0.841 110 L CB 1.336 43.377 42.059 -0.030 0.000 1.218 110 L HN 0.448 nan 8.230 nan 0.000 0.424 111 T N 3.278 117.826 114.554 -0.010 0.000 2.767 111 T HA 0.506 4.853 4.350 -0.005 0.000 0.284 111 T C 0.026 174.725 174.700 -0.003 0.000 0.973 111 T CA -0.302 61.790 62.100 -0.013 0.000 0.996 111 T CB 0.885 69.744 68.868 -0.015 0.000 0.927 111 T HN 0.647 nan 8.240 nan 0.000 0.456 112 S N 1.828 117.516 115.700 -0.021 0.000 2.525 112 S HA 0.597 5.064 4.470 -0.005 0.000 0.290 112 S C 0.841 175.437 174.600 -0.007 0.000 1.152 112 S CA -0.908 57.287 58.200 -0.008 0.000 1.072 112 S CB 1.337 64.516 63.200 -0.034 0.000 1.027 112 S HN 0.901 nan 8.310 nan 0.000 0.500 113 G N 2.229 111.042 108.800 0.021 0.000 2.313 113 G HA2 0.422 4.379 3.960 -0.005 0.000 0.250 113 G HA3 0.422 4.379 3.960 -0.005 0.000 0.250 113 G C 0.135 175.022 174.900 -0.023 0.000 1.281 113 G CA -0.136 44.965 45.100 0.001 0.000 0.917 113 G HN 0.711 nan 8.290 nan 0.000 0.501 114 T N -0.944 113.588 114.554 -0.037 0.000 2.883 114 T HA 0.718 5.065 4.350 -0.005 0.000 0.296 114 T C 0.486 175.164 174.700 -0.037 0.000 1.117 114 T CA -0.178 61.892 62.100 -0.049 0.000 1.006 114 T CB 1.476 70.296 68.868 -0.081 0.000 1.191 114 T HN 0.814 nan 8.240 nan 0.000 0.508 115 T N -0.232 114.303 114.554 -0.032 0.000 2.766 115 T HA 0.240 4.587 4.350 -0.005 0.000 0.295 115 T C 1.247 175.944 174.700 -0.004 0.000 1.024 115 T CA 0.026 62.117 62.100 -0.015 0.000 1.018 115 T CB 0.318 69.182 68.868 -0.006 0.000 1.002 115 T HN 0.758 nan 8.240 nan 0.000 0.532 116 E N 1.687 121.893 120.200 0.009 0.000 2.086 116 E HA -0.159 4.188 4.350 -0.005 0.000 0.200 116 E C 2.286 178.919 176.600 0.055 0.000 1.012 116 E CA 1.728 58.144 56.400 0.026 0.000 0.812 116 E CB -1.479 28.236 29.700 0.026 0.000 0.743 116 E HN 0.803 nan 8.360 nan 0.000 0.453 117 A N 0.759 123.616 122.820 0.060 0.000 2.019 117 A HA -0.121 4.196 4.320 -0.005 0.000 0.219 117 A C 1.520 179.200 177.584 0.161 0.000 1.164 117 A CA 1.478 53.579 52.037 0.106 0.000 0.644 117 A CB -0.339 18.710 19.000 0.083 0.000 0.805 117 A HN 0.165 nan 8.150 nan 0.000 0.449 118 N N -0.496 118.238 118.700 0.056 0.000 2.235 118 N HA 0.265 5.003 4.740 -0.005 0.000 0.209 118 N C 1.290 176.681 175.510 -0.199 0.000 1.122 118 N CA 0.726 53.730 53.050 -0.077 0.000 0.845 118 N CB 0.245 38.663 38.487 -0.114 0.000 1.004 118 N HN 0.422 nan 8.380 nan 0.000 0.499 119 A N 1.014 123.812 122.820 -0.036 0.000 2.019 119 A HA -0.117 4.200 4.320 -0.005 0.000 0.219 119 A C 1.909 179.476 177.584 -0.028 0.000 1.164 119 A CA 0.699 52.714 52.037 -0.037 0.000 0.644 119 A CB -0.865 18.153 19.000 0.030 0.000 0.805 119 A HN 0.631 nan 8.150 nan 0.000 0.449 120 W N 1.374 122.670 121.300 -0.006 0.000 2.387 120 W HA -0.130 4.527 4.660 -0.004 0.000 0.272 120 W C 0.787 177.301 176.519 -0.008 0.000 1.224 120 W CA 1.259 58.599 57.345 -0.008 0.000 1.210 120 W CB -0.495 28.959 29.460 -0.008 0.000 1.125 120 W HN 0.500 nan 8.180 nan 0.000 0.572 121 K N 1.481 121.311 120.400 -0.949 0.000 2.576 121 K HA 0.235 4.552 4.320 -0.005 0.000 0.209 121 K C 1.353 177.709 176.600 -0.407 0.000 1.049 121 K CA 0.609 56.406 56.287 -0.817 0.000 1.140 121 K CB -0.029 31.679 32.500 -1.320 0.000 0.871 121 K HN -0.012 nan 8.250 nan 0.000 0.479 122 S N -0.142 115.408 115.700 -0.250 0.000 2.461 122 S HA -0.021 4.446 4.470 -0.005 0.000 0.228 122 S C 0.449 174.992 174.600 -0.094 0.000 1.005 122 S CA 0.179 58.290 58.200 -0.149 0.000 0.942 122 S CB -0.155 62.988 63.200 -0.095 0.000 0.776 122 S HN 0.233 nan 8.310 nan 0.000 0.514 123 T N 2.389 116.897 114.554 -0.077 0.000 2.847 123 T HA 0.579 4.926 4.350 -0.005 0.000 0.291 123 T C -0.707 173.978 174.700 -0.026 0.000 0.998 123 T CA -0.606 61.471 62.100 -0.038 0.000 0.967 123 T CB 1.474 70.325 68.868 -0.028 0.000 0.954 123 T HN 0.183 nan 8.240 nan 0.000 0.441 124 L N 2.790 124.022 121.223 0.014 0.000 2.357 124 L HA 0.809 5.146 4.340 -0.005 0.000 0.273 124 L C -0.097 176.770 176.870 -0.005 0.000 1.080 124 L CA -0.981 53.883 54.840 0.039 0.000 0.803 124 L CB 1.471 43.615 42.059 0.142 0.000 1.174 124 L HN 0.339 nan 8.230 nan 0.000 0.443 125 V N 1.422 121.199 119.914 -0.228 0.000 2.735 125 V HA 0.984 5.102 4.120 -0.005 0.000 0.310 125 V C -0.216 175.276 176.094 -1.005 0.000 1.061 125 V CA 0.160 62.139 62.300 -0.536 0.000 0.913 125 V CB 1.767 33.406 31.823 -0.306 0.000 1.005 125 V HN 0.864 nan 8.190 nan 0.000 0.428 126 G N 3.943 111.710 108.800 -1.723 0.000 2.619 126 G HA2 0.660 4.618 3.960 -0.005 0.000 0.305 126 G HA3 0.660 4.618 3.960 -0.005 0.000 0.305 126 G C -1.702 172.484 174.900 -1.190 0.000 1.330 126 G CA -0.312 43.872 45.100 -1.526 0.000 0.789 126 G HN 1.461 nan 8.290 nan 0.000 0.487 127 H N -1.115 117.638 119.070 -0.528 0.000 2.782 127 H HA 0.736 5.290 4.556 -0.004 0.000 0.347 127 H C -1.909 173.531 175.328 0.187 0.000 1.038 127 H CA -0.974 54.989 56.048 -0.141 0.000 1.255 127 H CB 2.305 32.011 29.762 -0.093 0.000 1.623 127 H HN 0.250 nan 8.280 nan 0.000 0.525 128 D N 2.397 123.045 120.400 0.413 0.000 2.498 128 D HA 0.361 4.998 4.640 -0.005 0.000 0.247 128 D C -0.495 175.926 176.300 0.201 0.000 1.070 128 D CA -0.531 53.650 54.000 0.302 0.000 0.842 128 D CB 2.237 43.292 40.800 0.424 0.000 1.361 128 D HN 0.613 nan 8.370 nan 0.000 0.484 129 T N 1.931 116.505 114.554 0.032 0.000 2.786 129 T HA 0.489 4.837 4.350 -0.005 0.000 0.283 129 T C -0.504 174.202 174.700 0.009 0.000 0.992 129 T CA -0.462 61.707 62.100 0.116 0.000 0.954 129 T CB 0.233 69.184 68.868 0.139 0.000 0.934 129 T HN 0.059 nan 8.240 nan 0.000 0.440 130 F N 1.520 121.633 119.950 0.271 0.000 2.480 130 F HA 0.680 5.204 4.527 -0.005 0.000 0.329 130 F C 0.868 176.975 175.800 0.510 0.000 1.091 130 F CA -0.760 57.459 58.000 0.365 0.000 0.972 130 F CB 2.088 41.281 39.000 0.323 0.000 1.150 130 F HN 0.391 nan 8.300 nan 0.000 0.467 131 T N 0.751 115.748 114.554 0.738 0.000 2.906 131 T HA 0.340 4.687 4.350 -0.005 0.000 0.295 131 T C 0.393 175.338 174.700 0.409 0.000 1.075 131 T CA -0.683 61.774 62.100 0.594 0.000 1.005 131 T CB 1.586 70.651 68.868 0.328 0.000 1.136 131 T HN 0.712 nan 8.240 nan 0.000 0.498 132 K N 1.286 121.684 120.400 -0.003 0.000 2.393 132 K HA 0.253 4.570 4.320 -0.005 0.000 0.193 132 K C 0.050 176.673 176.600 0.037 0.000 1.026 132 K CA 0.104 56.248 56.287 -0.239 0.000 1.064 132 K CB 0.480 32.624 32.500 -0.592 0.000 0.833 132 K HN 0.330 nan 8.250 nan 0.000 0.521 133 V N 3.510 123.473 119.914 0.083 0.000 2.389 133 V HA 0.092 4.209 4.120 -0.005 0.000 0.264 133 V C -0.127 175.941 176.094 -0.045 0.000 1.049 133 V CA -0.181 62.135 62.300 0.026 0.000 0.932 133 V CB -0.069 31.762 31.823 0.013 0.000 1.011 133 V HN 0.484 nan 8.190 nan 0.000 0.475 134 K N 0.000 120.281 120.400 -0.199 0.000 2.780 134 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 134 K CA 0.000 56.045 56.287 -0.403 0.000 0.838 134 K CB 0.000 32.348 32.500 -0.254 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543