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 2b63_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.672 174.700 -0.047 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 2 T CB 0.000 68.874 68.868 0.009 0.000 0.612 3 T N 4.440 118.910 114.554 -0.141 0.000 2.528 3 T HA -0.143 4.207 4.350 0.000 0.000 0.498 3 T C -0.091 174.499 174.700 -0.183 0.000 0.801 3 T CA 0.860 62.830 62.100 -0.217 0.000 2.620 3 T CB -1.425 67.368 68.868 -0.126 0.000 1.643 3 T HN 0.460 nan 8.240 nan 0.000 0.454 4 F N 0.627 120.446 119.950 -0.218 0.000 2.368 4 F HA 0.812 5.339 4.527 -0.000 0.000 0.308 4 F C 0.493 175.984 175.800 -0.515 0.000 1.198 4 F CA -2.055 55.724 58.000 -0.370 0.000 1.130 4 F CB 0.710 39.470 39.000 -0.400 0.000 1.300 4 F HN 0.427 nan 8.300 nan 0.000 0.537 5 R N 0.448 120.803 120.500 -0.242 0.000 2.771 5 R HA 0.605 4.945 4.340 0.000 0.000 0.274 5 R C -2.037 173.891 176.300 -0.621 0.000 0.987 5 R CA -0.778 55.053 56.100 -0.448 0.000 0.908 5 R CB 1.534 31.710 30.300 -0.206 0.000 1.213 5 R HN 0.653 nan 8.270 nan 0.000 0.468 6 F N 1.589 121.533 119.950 -0.010 0.000 2.470 6 F HA 0.450 4.977 4.527 0.000 0.000 0.329 6 F C 0.962 176.712 175.800 -0.084 0.000 1.072 6 F CA -0.852 57.109 58.000 -0.065 0.000 0.989 6 F CB 0.894 39.886 39.000 -0.013 0.000 1.193 6 F HN 0.598 nan 8.300 nan 0.000 0.481 7 C N 1.596 120.914 119.300 0.031 0.000 2.641 7 C HA 0.594 5.054 4.460 0.000 0.000 0.318 7 C C 1.112 176.209 174.990 0.178 0.000 1.490 7 C CA -0.879 58.070 59.018 -0.115 0.000 2.260 7 C CB 0.542 28.053 27.740 -0.381 0.000 2.103 7 C HN 0.989 nan 8.230 nan 0.000 0.641 8 R N 0.448 121.198 120.500 0.417 0.000 2.221 8 R HA 0.257 4.597 4.340 0.000 0.000 0.157 8 R C 1.350 177.785 176.300 0.225 0.000 0.876 8 R CA 0.123 56.404 56.100 0.302 0.000 1.500 8 R CB -0.349 30.118 30.300 0.279 0.000 1.353 8 R HN 0.833 nan 8.270 nan 0.000 0.598 9 D N 0.174 120.669 120.400 0.159 0.000 3.980 9 D HA -0.336 4.304 4.640 0.000 0.000 0.406 9 D C 1.417 177.767 176.300 0.084 0.000 0.804 9 D CA 2.430 56.493 54.000 0.106 0.000 1.510 9 D CB -1.114 39.753 40.800 0.112 0.000 0.720 9 D HN 0.709 nan 8.370 nan 0.000 0.494 10 C N 0.550 119.907 119.300 0.094 0.000 2.780 10 C HA 0.470 4.930 4.460 0.000 0.000 0.287 10 C C 0.621 175.635 174.990 0.041 0.000 1.288 10 C CA -0.185 58.866 59.018 0.055 0.000 1.713 10 C CB -1.285 26.483 27.740 0.046 0.000 1.955 10 C HN 0.498 nan 8.230 nan 0.000 0.613 11 N N 2.424 121.160 118.700 0.061 0.000 2.676 11 N HA -0.228 4.512 4.740 0.000 0.000 0.290 11 N C -0.465 175.045 175.510 -0.001 0.000 1.109 11 N CA 1.058 54.131 53.050 0.038 0.000 0.779 11 N CB -1.281 37.195 38.487 -0.018 0.000 0.947 11 N HN 0.884 nan 8.380 nan 0.000 0.566 12 N N -0.005 118.735 118.700 0.067 0.000 3.455 12 N HA 0.469 5.209 4.740 0.000 0.000 0.358 12 N C -0.505 175.125 175.510 0.200 0.000 1.580 12 N CA -0.969 52.126 53.050 0.075 0.000 0.692 12 N CB 0.452 38.972 38.487 0.054 0.000 1.978 12 N HN 0.274 nan 8.380 nan 0.000 0.651 13 M N 1.469 121.161 119.600 0.154 0.000 2.255 13 M HA 0.372 4.852 4.480 0.000 0.000 0.336 13 M C -1.495 174.852 176.300 0.079 0.000 1.135 13 M CA 0.073 55.422 55.300 0.080 0.000 1.145 13 M CB 0.555 33.172 32.600 0.027 0.000 1.473 13 M HN 0.305 nan 8.290 nan 0.000 0.462 14 L N 5.166 126.322 121.223 -0.113 0.000 2.318 14 L HA 0.383 4.723 4.340 0.000 0.000 0.277 14 L C -1.473 175.394 176.870 -0.005 0.000 1.008 14 L CA -0.792 54.013 54.840 -0.058 0.000 0.846 14 L CB 0.557 42.463 42.059 -0.254 0.000 1.220 14 L HN 0.632 nan 8.230 nan 0.000 0.423 15 Y N 4.198 124.459 120.300 -0.064 0.000 2.304 15 Y HA 0.342 4.892 4.550 -0.000 0.000 0.328 15 Y C -1.910 174.091 175.900 0.169 0.000 1.123 15 Y CA -2.841 55.267 58.100 0.014 0.000 1.218 15 Y CB 0.327 38.785 38.460 -0.003 0.000 1.207 15 Y HN 0.348 nan 8.280 nan 0.000 0.495 16 P HA 0.444 nan 4.420 nan 0.000 0.286 16 P C -0.858 176.523 177.300 0.136 0.000 1.261 16 P CA -0.654 62.639 63.100 0.322 0.000 0.821 16 P CB 1.839 33.741 31.700 0.337 0.000 1.013 17 R N 0.691 121.218 120.500 0.045 0.000 2.651 17 R HA 0.301 4.641 4.340 0.000 0.000 0.278 17 R C -0.293 175.990 176.300 -0.028 0.000 1.010 17 R CA -0.782 55.329 56.100 0.018 0.000 0.896 17 R CB 2.498 32.816 30.300 0.030 0.000 1.211 17 R HN 0.564 nan 8.270 nan 0.000 0.456 18 E N 1.458 121.646 120.200 -0.021 0.000 2.349 18 E HA -0.002 4.348 4.350 0.000 0.000 0.265 18 E C -0.881 175.704 176.600 -0.025 0.000 1.064 18 E CA -0.339 56.041 56.400 -0.033 0.000 0.886 18 E CB 1.004 30.691 29.700 -0.022 0.000 1.036 18 E HN 0.367 nan 8.360 nan 0.000 0.413 19 D N 3.989 124.371 120.400 -0.030 0.000 2.479 19 D HA 0.074 4.714 4.640 0.000 0.000 0.218 19 D C 0.553 176.844 176.300 -0.015 0.000 1.131 19 D CA -0.082 53.906 54.000 -0.021 0.000 0.916 19 D CB 0.512 41.297 40.800 -0.024 0.000 1.022 19 D HN 0.425 nan 8.370 nan 0.000 0.515 20 K N 1.940 122.334 120.400 -0.011 0.000 1.990 20 K HA -0.248 4.072 4.320 0.000 0.000 0.225 20 K C 1.535 178.130 176.600 -0.007 0.000 1.053 20 K CA 1.359 57.642 56.287 -0.008 0.000 0.982 20 K CB -0.044 32.453 32.500 -0.005 0.000 0.734 20 K HN 0.462 nan 8.250 nan 0.000 0.448 21 E N 0.341 120.537 120.200 -0.006 0.000 2.331 21 E HA -0.171 4.179 4.350 0.000 0.000 0.199 21 E C 1.442 178.038 176.600 -0.006 0.000 1.008 21 E CA 0.751 57.148 56.400 -0.005 0.000 0.843 21 E CB 0.146 29.844 29.700 -0.003 0.000 0.761 21 E HN 0.250 nan 8.360 nan 0.000 0.507 22 N N 0.204 118.899 118.700 -0.008 0.000 2.227 22 N HA -0.009 4.731 4.740 0.000 0.000 0.196 22 N C -0.674 174.829 175.510 -0.012 0.000 1.142 22 N CA 0.109 53.153 53.050 -0.009 0.000 0.887 22 N CB 0.507 38.989 38.487 -0.009 0.000 1.022 22 N HN 0.021 nan 8.380 nan 0.000 0.500 23 N N 1.134 119.825 118.700 -0.014 0.000 2.663 23 N HA -0.190 4.550 4.740 0.000 0.000 0.263 23 N C -1.004 174.492 175.510 -0.023 0.000 1.109 23 N CA 0.733 53.773 53.050 -0.016 0.000 0.701 23 N CB -0.984 37.496 38.487 -0.012 0.000 0.879 23 N HN 0.575 nan 8.380 nan 0.000 0.550 24 R N -1.763 118.717 120.500 -0.032 0.000 2.664 24 R HA 0.646 4.986 4.340 0.000 0.000 0.266 24 R C -1.516 174.739 176.300 -0.074 0.000 1.046 24 R CA -1.165 54.907 56.100 -0.047 0.000 0.885 24 R CB 0.817 31.094 30.300 -0.039 0.000 1.254 24 R HN 0.016 nan 8.270 nan 0.000 0.465 25 L N 2.087 123.243 121.223 -0.111 0.000 2.375 25 L HA 0.600 4.940 4.340 0.000 0.000 0.271 25 L C -1.190 175.519 176.870 -0.268 0.000 1.107 25 L CA -0.212 54.512 54.840 -0.193 0.000 0.806 25 L CB 1.113 43.028 42.059 -0.240 0.000 1.146 25 L HN 0.703 nan 8.230 nan 0.000 0.447 26 L N 3.588 124.613 121.223 -0.331 0.000 2.341 26 L HA 0.571 4.911 4.340 0.000 0.000 0.254 26 L C -1.289 175.327 176.870 -0.424 0.000 1.040 26 L CA -0.656 54.000 54.840 -0.307 0.000 0.837 26 L CB 2.299 44.300 42.059 -0.096 0.000 1.425 26 L HN 0.509 nan 8.230 nan 0.000 0.414 27 F N -0.222 119.738 119.950 0.016 0.000 2.588 27 F HA 0.509 5.036 4.527 0.000 0.000 0.314 27 F C -0.246 175.545 175.800 -0.016 0.000 1.069 27 F CA -0.520 57.478 58.000 -0.003 0.000 0.931 27 F CB 2.454 41.433 39.000 -0.035 0.000 1.260 27 F HN 0.490 nan 8.300 nan 0.000 0.465 28 E N -0.251 120.068 120.200 0.198 0.000 2.460 28 E HA 0.475 4.825 4.350 0.000 0.000 0.277 28 E C -1.957 174.649 176.600 0.010 0.000 1.010 28 E CA -1.054 55.389 56.400 0.073 0.000 0.838 28 E CB 1.984 31.730 29.700 0.077 0.000 1.448 28 E HN 0.574 nan 8.360 nan 0.000 0.462 29 C N 1.003 120.295 119.300 -0.013 0.000 2.273 29 C HA 0.468 4.928 4.460 0.000 0.000 0.328 29 C C 0.906 175.849 174.990 -0.078 0.000 1.275 29 C CA -0.397 58.603 59.018 -0.030 0.000 1.704 29 C CB -0.383 27.378 27.740 0.034 0.000 2.326 29 C HN 0.772 nan 8.230 nan 0.000 0.517 30 R N 2.620 123.005 120.500 -0.192 0.000 2.359 30 R HA 0.075 4.415 4.340 0.000 0.000 0.231 30 R C 1.276 177.482 176.300 -0.156 0.000 0.913 30 R CA 0.552 56.494 56.100 -0.264 0.000 1.075 30 R CB 0.356 30.302 30.300 -0.590 0.000 1.087 30 R HN 0.862 nan 8.270 nan 0.000 0.515 31 T N -0.987 113.515 114.554 -0.087 0.000 2.988 31 T HA -0.012 4.338 4.350 0.000 0.000 0.240 31 T C 1.675 176.366 174.700 -0.014 0.000 1.014 31 T CA 0.526 62.601 62.100 -0.042 0.000 1.155 31 T CB -0.156 68.704 68.868 -0.014 0.000 0.872 31 T HN 0.313 nan 8.240 nan 0.000 0.440 32 C N 1.005 120.313 119.300 0.012 0.000 2.057 32 C HA 0.699 5.159 4.460 0.000 0.000 0.076 32 C C 2.026 177.042 174.990 0.043 0.000 2.621 32 C CA -0.180 58.861 59.018 0.038 0.000 1.872 32 C CB -0.001 27.787 27.740 0.079 0.000 2.708 32 C HN 0.359 nan 8.230 nan 0.000 0.295 33 S N -2.196 113.552 115.700 0.081 0.000 2.651 33 S HA 0.194 4.664 4.470 0.000 0.000 0.259 33 S C 0.120 174.809 174.600 0.149 0.000 1.073 33 S CA -0.392 57.855 58.200 0.078 0.000 1.090 33 S CB -0.533 62.696 63.200 0.048 0.000 1.042 33 S HN 0.655 nan 8.310 nan 0.000 0.581 34 Y N 2.824 123.136 120.300 0.020 0.000 3.073 34 Y HA 0.067 4.617 4.550 -0.000 0.000 0.344 34 Y C -0.760 175.167 175.900 0.044 0.000 1.277 34 Y CA 0.380 58.500 58.100 0.034 0.000 1.534 34 Y CB 0.354 38.840 38.460 0.044 0.000 1.273 34 Y HN -0.029 nan 8.280 nan 0.000 0.633 35 V N 5.943 126.341 119.914 0.807 0.000 2.739 35 V HA 0.156 4.276 4.120 0.000 0.000 0.293 35 V C -1.077 175.269 176.094 0.419 0.000 1.199 35 V CA -0.847 61.694 62.300 0.402 0.000 0.931 35 V CB 1.758 33.697 31.823 0.193 0.000 1.052 35 V HN 0.781 nan 8.190 nan 0.000 0.441 36 E N 3.433 123.836 120.200 0.338 0.000 2.263 36 E HA 0.685 5.035 4.350 0.000 0.000 0.264 36 E C -0.440 176.249 176.600 0.149 0.000 0.923 36 E CA -0.981 55.596 56.400 0.295 0.000 0.802 36 E CB 2.386 32.305 29.700 0.365 0.000 1.228 36 E HN 0.751 nan 8.360 nan 0.000 0.417 37 E N 1.305 121.567 120.200 0.104 0.000 2.392 37 E HA 0.363 4.713 4.350 0.000 0.000 0.259 37 E C -0.108 176.494 176.600 0.003 0.000 1.108 37 E CA -0.720 55.694 56.400 0.024 0.000 0.916 37 E CB 0.743 30.458 29.700 0.025 0.000 0.989 37 E HN 0.621 nan 8.360 nan 0.000 0.432 38 A N 1.799 124.548 122.820 -0.118 0.000 2.455 38 A HA 0.308 4.628 4.320 0.000 0.000 0.244 38 A C 0.979 178.581 177.584 0.030 0.000 1.099 38 A CA 0.437 52.373 52.037 -0.168 0.000 0.786 38 A CB 0.048 18.912 19.000 -0.226 0.000 1.051 38 A HN 0.829 nan 8.150 nan 0.000 0.508 39 G N -1.375 107.491 108.800 0.110 0.000 2.881 39 G HA2 0.409 4.369 3.960 0.000 0.000 0.198 39 G HA3 0.409 4.369 3.960 0.000 0.000 0.198 39 G C 0.539 175.484 174.900 0.076 0.000 1.081 39 G CA 1.118 46.288 45.100 0.117 0.000 0.787 39 G HN 1.680 nan 8.290 nan 0.000 0.622 40 S N -0.257 115.497 115.700 0.089 0.000 2.607 40 S HA 0.605 5.075 4.470 0.000 0.000 0.273 40 S C -2.318 172.312 174.600 0.050 0.000 1.148 40 S CA -0.641 57.594 58.200 0.059 0.000 0.833 40 S CB 2.010 65.248 63.200 0.063 0.000 1.130 40 S HN -0.012 nan 8.310 nan 0.000 0.470 41 P HA 0.195 nan 4.420 nan 0.000 0.245 41 P C 0.082 177.412 177.300 0.051 0.000 1.212 41 P CA 0.071 63.185 63.100 0.024 0.000 0.774 41 P CB -0.135 31.574 31.700 0.014 0.000 0.999 42 L N 0.943 122.210 121.223 0.073 0.000 2.281 42 L HA 0.148 4.488 4.340 0.000 0.000 0.285 42 L C 0.835 177.790 176.870 0.141 0.000 1.074 42 L CA 0.096 54.988 54.840 0.088 0.000 0.817 42 L CB 1.181 43.278 42.059 0.063 0.000 1.168 42 L HN -0.310 nan 8.230 nan 0.000 0.434 43 V N 5.460 125.471 119.914 0.160 0.000 3.556 43 V HA 0.277 4.397 4.120 0.000 0.000 0.287 43 V C -0.727 175.525 176.094 0.264 0.000 1.422 43 V CA -0.340 62.087 62.300 0.213 0.000 1.038 43 V CB -0.459 31.483 31.823 0.198 0.000 0.850 43 V HN 0.742 nan 8.190 nan 0.000 0.437 44 Y N 0.508 120.844 120.300 0.060 0.000 2.521 44 Y HA 0.650 5.200 4.550 -0.000 0.000 0.326 44 Y C -0.991 174.939 175.900 0.051 0.000 1.176 44 Y CA -1.504 56.625 58.100 0.050 0.000 1.079 44 Y CB 1.300 39.780 38.460 0.033 0.000 1.341 44 Y HN 0.069 nan 8.280 nan 0.000 0.456 45 R N 3.290 123.392 120.500 -0.663 0.000 2.651 45 R HA 0.349 4.689 4.340 0.000 0.000 0.278 45 R C -1.043 174.814 176.300 -0.739 0.000 1.010 45 R CA -0.445 55.319 56.100 -0.560 0.000 0.896 45 R CB 1.321 31.489 30.300 -0.220 0.000 1.211 45 R HN 0.942 nan 8.270 nan 0.000 0.456 46 H N 1.833 120.545 119.070 -0.596 0.000 2.481 46 H HA 0.275 4.831 4.556 -0.000 0.000 0.291 46 H C -0.761 174.473 175.328 -0.157 0.000 1.009 46 H CA 1.012 56.852 56.048 -0.348 0.000 1.282 46 H CB 0.475 30.120 29.762 -0.195 0.000 1.457 46 H HN 0.757 nan 8.280 nan 0.000 0.525 47 E N 0.042 120.138 120.200 -0.174 0.000 5.940 47 E HA -0.191 4.159 4.350 0.000 0.000 0.304 47 E C 0.090 176.527 176.600 -0.271 0.000 1.429 47 E CA 0.418 56.709 56.400 -0.181 0.000 1.225 47 E CB -0.483 29.132 29.700 -0.142 0.000 0.904 47 E HN 0.506 nan 8.360 nan 0.000 0.317 48 L N 3.745 124.860 121.223 -0.181 0.000 2.262 48 L HA 0.145 4.485 4.340 0.000 0.000 0.197 48 L C 1.232 178.043 176.870 -0.097 0.000 1.073 48 L CA 0.034 54.780 54.840 -0.156 0.000 0.800 48 L CB 0.053 42.069 42.059 -0.073 0.000 0.987 48 L HN 0.513 nan 8.230 nan 0.000 0.470 49 I N 1.646 122.177 120.570 -0.065 0.000 2.227 49 I HA 0.077 4.247 4.170 0.000 0.000 0.297 49 I C 0.218 176.308 176.117 -0.045 0.000 1.173 49 I CA 0.300 61.574 61.300 -0.043 0.000 1.356 49 I CB -0.706 37.279 38.000 -0.025 0.000 1.485 49 I HN 0.109 nan 8.210 nan 0.000 0.604 50 T N 5.104 119.625 114.554 -0.054 0.000 2.813 50 T HA 0.166 4.516 4.350 0.000 0.000 0.297 50 T C 1.031 175.716 174.700 -0.025 0.000 1.036 50 T CA 0.033 62.103 62.100 -0.049 0.000 1.044 50 T CB 0.997 69.829 68.868 -0.061 0.000 0.993 50 T HN 0.489 nan 8.240 nan 0.000 0.535 51 N N -0.552 118.138 118.700 -0.017 0.000 1.986 51 N HA 0.162 4.902 4.740 0.000 0.000 0.227 51 N C -0.229 175.288 175.510 0.011 0.000 1.387 51 N CA -0.248 52.807 53.050 0.009 0.000 0.810 51 N CB 0.270 38.767 38.487 0.018 0.000 1.140 51 N HN 0.703 nan 8.380 nan 0.000 0.504 52 I N -1.321 119.242 120.570 -0.012 0.000 2.379 52 I HA 0.644 4.814 4.170 0.000 0.000 0.290 52 I C 0.937 177.038 176.117 -0.026 0.000 1.063 52 I CA 0.096 61.387 61.300 -0.015 0.000 1.351 52 I CB 0.329 38.313 38.000 -0.028 0.000 1.410 52 I HN 0.155 nan 8.210 nan 0.000 0.505 53 G N 3.655 112.443 108.800 -0.019 0.000 2.192 53 G HA2 -0.211 3.749 3.960 0.000 0.000 0.193 53 G HA3 -0.211 3.749 3.960 0.000 0.000 0.193 53 G C 0.548 175.401 174.900 -0.078 0.000 0.999 53 G CA 0.140 45.211 45.100 -0.050 0.000 0.659 53 G HN 0.725 nan 8.290 nan 0.000 0.503 54 E N -0.000 120.184 120.200 -0.027 0.000 2.171 54 E HA -0.080 4.270 4.350 0.000 0.000 0.197 54 E C 1.045 177.543 176.600 -0.170 0.000 0.997 54 E CA 1.489 57.854 56.400 -0.060 0.000 0.810 54 E CB -0.062 29.775 29.700 0.228 0.000 0.738 54 E HN 0.446 nan 8.360 nan 0.000 0.467 55 T N 0.291 114.833 114.554 -0.020 0.000 3.448 55 T HA 0.401 4.751 4.350 0.000 0.000 0.271 55 T C -0.226 174.449 174.700 -0.043 0.000 1.002 55 T CA -0.210 61.884 62.100 -0.011 0.000 0.995 55 T CB 0.753 69.756 68.868 0.224 0.000 1.153 55 T HN 0.145 nan 8.240 nan 0.000 0.510 56 A N 0.926 123.679 122.820 -0.113 0.000 2.507 56 A HA 0.544 4.864 4.320 0.000 0.000 0.235 56 A C 1.295 178.836 177.584 -0.073 0.000 1.070 56 A CA 0.411 52.398 52.037 -0.084 0.000 0.768 56 A CB -0.655 18.281 19.000 -0.107 0.000 1.011 56 A HN 1.091 nan 8.150 nan 0.000 0.502 57 G N -0.094 108.685 108.800 -0.035 0.000 2.432 57 G HA2 0.083 4.043 3.960 0.000 0.000 0.215 57 G HA3 0.083 4.043 3.960 0.000 0.000 0.215 57 G C -0.236 174.670 174.900 0.010 0.000 0.217 57 G CA 0.336 45.428 45.100 -0.014 0.000 1.074 57 G HN 1.642 nan 8.290 nan 0.000 0.486 58 V N 4.763 124.706 119.914 0.049 0.000 2.383 58 V HA 0.241 4.361 4.120 0.000 0.000 0.264 58 V C 0.705 176.847 176.094 0.081 0.000 1.001 58 V CA -0.789 61.569 62.300 0.096 0.000 0.828 58 V CB 1.145 33.058 31.823 0.149 0.000 1.069 58 V HN 0.683 nan 8.190 nan 0.000 0.451 59 V N 2.590 122.543 119.914 0.064 0.000 3.051 59 V HA 0.055 4.175 4.120 0.000 0.000 0.306 59 V C 1.578 177.709 176.094 0.061 0.000 1.083 59 V CA -0.108 62.224 62.300 0.053 0.000 1.104 59 V CB 1.101 32.948 31.823 0.039 0.000 1.027 59 V HN 0.849 nan 8.190 nan 0.000 0.483 60 Q N 0.794 120.626 119.800 0.052 0.000 2.561 60 Q HA -0.113 4.227 4.340 0.000 0.000 0.217 60 Q C 1.083 177.112 176.000 0.048 0.000 0.980 60 Q CA 1.268 57.102 55.803 0.052 0.000 0.927 60 Q CB -0.084 28.679 28.738 0.043 0.000 0.980 60 Q HN 0.801 nan 8.270 nan 0.000 0.525 61 D N -0.545 119.883 120.400 0.046 0.000 2.349 61 D HA 0.001 4.641 4.640 0.000 0.000 0.214 61 D C 1.004 177.332 176.300 0.048 0.000 1.063 61 D CA -0.024 54.001 54.000 0.041 0.000 0.847 61 D CB 0.175 40.995 40.800 0.033 0.000 0.933 61 D HN 0.362 nan 8.370 nan 0.000 0.513 62 I N 1.006 121.613 120.570 0.062 0.000 3.387 62 I HA -0.080 4.090 4.170 0.000 0.000 0.298 62 I C 1.391 177.545 176.117 0.061 0.000 1.311 62 I CA 0.502 61.846 61.300 0.075 0.000 1.318 62 I CB -0.014 38.053 38.000 0.111 0.000 1.023 62 I HN -0.096 nan 8.210 nan 0.000 0.540 63 G N -0.494 108.337 108.800 0.052 0.000 2.781 63 G HA2 -0.066 3.894 3.960 0.000 0.000 0.208 63 G HA3 -0.066 3.894 3.960 0.000 0.000 0.208 63 G C 1.144 176.068 174.900 0.039 0.000 1.099 63 G CA 0.528 45.656 45.100 0.046 0.000 0.776 63 G HN 0.494 nan 8.290 nan 0.000 0.532 64 S N 0.257 115.979 115.700 0.036 0.000 2.679 64 S HA 0.183 4.653 4.470 0.000 0.000 0.233 64 S C -0.108 174.507 174.600 0.026 0.000 0.951 64 S CA -0.333 57.885 58.200 0.029 0.000 0.973 64 S CB 0.252 63.468 63.200 0.026 0.000 0.778 64 S HN 0.208 nan 8.310 nan 0.000 0.477 65 D N 2.386 122.803 120.400 0.029 0.000 2.453 65 D HA 0.240 4.880 4.640 0.000 0.000 0.238 65 D C -1.579 174.733 176.300 0.021 0.000 1.088 65 D CA -1.938 52.076 54.000 0.024 0.000 0.854 65 D CB 2.114 42.932 40.800 0.030 0.000 1.076 65 D HN 0.047 nan 8.370 nan 0.000 0.533 66 P HA -0.173 nan 4.420 nan 0.000 0.218 66 P C 1.370 178.674 177.300 0.007 0.000 1.148 66 P CA 1.176 64.284 63.100 0.013 0.000 0.822 66 P CB -0.126 31.580 31.700 0.011 0.000 0.784 67 T N -2.403 112.152 114.554 0.002 0.000 2.869 67 T HA -0.099 4.251 4.350 0.000 0.000 0.270 67 T C 1.006 175.694 174.700 -0.020 0.000 1.082 67 T CA 0.561 62.656 62.100 -0.009 0.000 1.123 67 T CB -0.975 67.886 68.868 -0.011 0.000 0.856 67 T HN -0.001 nan 8.240 nan 0.000 0.499 68 L N 2.822 124.039 121.223 -0.009 0.000 2.375 68 L HA 0.442 4.782 4.340 0.000 0.000 0.271 68 L C -1.841 175.014 176.870 -0.024 0.000 1.107 68 L CA -2.513 52.311 54.840 -0.028 0.000 0.806 68 L CB 0.881 42.939 42.059 -0.002 0.000 1.146 68 L HN 0.086 nan 8.230 nan 0.000 0.447 69 P HA 0.304 nan 4.420 nan 0.000 0.281 69 P C -1.297 176.154 177.300 0.251 0.000 1.249 69 P CA -0.604 62.500 63.100 0.007 0.000 0.810 69 P CB 1.218 32.758 31.700 -0.265 0.000 1.008 70 R N 0.579 121.263 120.500 0.306 0.000 2.892 70 R HA 0.697 5.037 4.340 0.000 0.000 0.265 70 R C 0.083 176.493 176.300 0.183 0.000 1.025 70 R CA -0.677 55.571 56.100 0.246 0.000 0.982 70 R CB 1.811 32.186 30.300 0.125 0.000 1.185 70 R HN 0.720 nan 8.270 nan 0.000 0.484 71 S N -1.104 114.608 115.700 0.020 0.000 2.651 71 S HA 0.368 4.838 4.470 0.000 0.000 0.279 71 S C -0.846 173.752 174.600 -0.003 0.000 1.148 71 S CA -0.864 57.292 58.200 -0.072 0.000 0.837 71 S CB 2.142 65.171 63.200 -0.286 0.000 1.138 71 S HN 0.651 nan 8.310 nan 0.000 0.478 72 D N -0.050 120.346 120.400 -0.007 0.000 2.963 72 D HA 0.312 4.952 4.640 0.000 0.000 0.361 72 D C 0.208 176.508 176.300 -0.001 0.000 1.317 72 D CA -0.515 53.489 54.000 0.008 0.000 0.832 72 D CB 0.143 40.950 40.800 0.011 0.000 1.135 72 D HN 0.454 nan 8.370 nan 0.000 0.476 73 R N 0.653 121.150 120.500 -0.005 0.000 2.722 73 R HA 0.579 4.919 4.340 0.000 0.000 0.210 73 R C 0.129 176.426 176.300 -0.005 0.000 1.453 73 R CA -0.715 55.373 56.100 -0.020 0.000 0.964 73 R CB 0.480 30.737 30.300 -0.073 0.000 2.311 73 R HN 0.257 nan 8.270 nan 0.000 0.517 74 E N -0.354 119.823 120.200 -0.038 0.000 2.352 74 E HA 0.294 4.644 4.350 0.000 0.000 0.280 74 E C -0.973 175.423 176.600 -0.340 0.000 0.930 74 E CA -0.901 55.447 56.400 -0.087 0.000 0.765 74 E CB 1.115 30.836 29.700 0.036 0.000 1.219 74 E HN 0.402 nan 8.360 nan 0.000 0.434 75 C N 2.980 122.008 119.300 -0.454 0.000 2.824 75 C HA 0.002 4.462 4.460 0.000 0.000 0.395 75 C C -1.079 173.482 174.990 -0.714 0.000 1.240 75 C CA -0.494 58.065 59.018 -0.766 0.000 1.892 75 C CB -0.631 26.830 27.740 -0.464 0.000 2.683 75 C HN 0.770 nan 8.230 nan 0.000 0.691 76 P HA 0.024 nan 4.420 nan 0.000 0.241 76 P C 0.779 177.783 177.300 -0.494 0.000 1.191 76 P CA 1.236 64.068 63.100 -0.447 0.000 0.771 76 P CB 0.163 31.708 31.700 -0.258 0.000 0.929 77 K N -1.169 118.906 120.400 -0.540 0.000 2.506 77 K HA 0.075 4.395 4.320 0.000 0.000 0.237 77 K C 1.794 178.116 176.600 -0.463 0.000 1.276 77 K CA 0.844 56.845 56.287 -0.477 0.000 0.753 77 K CB -0.749 31.534 32.500 -0.361 0.000 1.627 77 K HN 0.049 nan 8.250 nan 0.000 0.397 78 C N 2.127 121.244 119.300 -0.304 0.000 2.385 78 C HA -0.024 4.436 4.460 0.000 0.000 0.306 78 C C 0.574 175.514 174.990 -0.083 0.000 1.433 78 C CA -0.042 58.878 59.018 -0.163 0.000 1.796 78 C CB -1.922 25.752 27.740 -0.110 0.000 1.749 78 C HN 0.508 nan 8.230 nan 0.000 0.565 79 H N 1.045 120.034 119.070 -0.135 0.000 2.594 79 H HA -0.146 4.410 4.556 0.000 0.000 0.316 79 H C 0.763 176.040 175.328 -0.085 0.000 1.107 79 H CA 1.191 57.170 56.048 -0.115 0.000 1.133 79 H CB -1.498 28.210 29.762 -0.090 0.000 1.459 79 H HN 0.691 nan 8.280 nan 0.000 0.411 80 S N -0.426 115.268 115.700 -0.010 0.000 2.646 80 S HA 0.528 4.998 4.470 0.000 0.000 0.273 80 S C 1.408 176.015 174.600 0.012 0.000 1.168 80 S CA -0.613 57.589 58.200 0.004 0.000 1.013 80 S CB 1.364 64.563 63.200 -0.003 0.000 1.098 80 S HN 0.480 nan 8.310 nan 0.000 0.544 81 R N -0.077 120.438 120.500 0.024 0.000 2.582 81 R HA 0.242 4.582 4.340 0.000 0.000 0.453 81 R C -1.029 175.298 176.300 0.044 0.000 0.969 81 R CA -0.025 56.093 56.100 0.030 0.000 1.113 81 R CB 0.646 30.958 30.300 0.020 0.000 1.507 81 R HN 0.493 nan 8.270 nan 0.000 0.587 82 E N 1.479 121.714 120.200 0.059 0.000 2.267 82 E HA 0.302 4.652 4.350 0.000 0.000 0.248 82 E C -0.889 175.771 176.600 0.100 0.000 0.899 82 E CA -0.519 55.922 56.400 0.068 0.000 0.764 82 E CB 1.192 30.925 29.700 0.055 0.000 1.227 82 E HN 0.129 nan 8.360 nan 0.000 0.421 83 N N 1.231 119.996 118.700 0.108 0.000 2.453 83 N HA 0.508 5.248 4.740 0.000 0.000 0.290 83 N C -1.355 174.223 175.510 0.114 0.000 1.250 83 N CA -0.707 52.426 53.050 0.138 0.000 0.815 83 N CB 2.696 41.299 38.487 0.194 0.000 1.381 83 N HN 0.185 nan 8.380 nan 0.000 0.510 84 V N 2.189 122.160 119.914 0.095 0.000 2.614 84 V HA 0.451 4.571 4.120 0.000 0.000 0.281 84 V C -1.308 174.748 176.094 -0.063 0.000 1.031 84 V CA -0.673 61.682 62.300 0.092 0.000 0.899 84 V CB -0.190 31.646 31.823 0.022 0.000 1.037 84 V HN 0.643 nan 8.190 nan 0.000 0.456 85 F N 5.964 125.637 119.950 -0.462 0.000 2.457 85 F HA 1.012 5.539 4.527 0.000 0.000 0.330 85 F C -0.465 174.997 175.800 -0.564 0.000 1.069 85 F CA -0.802 56.736 58.000 -0.770 0.000 1.009 85 F CB 1.376 39.780 39.000 -0.993 0.000 1.276 85 F HN 0.492 nan 8.300 nan 0.000 0.492 86 F N -1.485 118.317 119.950 -0.246 0.000 3.360 86 F HA 0.636 5.163 4.527 -0.000 0.000 0.327 86 F C -1.410 174.212 175.800 -0.297 0.000 1.186 86 F CA -1.815 55.990 58.000 -0.326 0.000 0.903 86 F CB 0.466 39.314 39.000 -0.253 0.000 1.533 86 F HN 0.528 nan 8.300 nan 0.000 0.515 87 Q N -0.541 119.273 119.800 0.023 0.000 2.633 87 Q HA 0.511 4.851 4.340 0.000 0.000 0.292 87 Q C -0.947 174.759 176.000 -0.490 0.000 1.089 87 Q CA -1.401 54.292 55.803 -0.183 0.000 0.811 87 Q CB 2.089 30.747 28.738 -0.134 0.000 1.472 87 Q HN 0.719 nan 8.270 nan 0.000 0.464 88 S N 1.102 116.495 115.700 -0.512 0.000 2.571 88 S HA -0.063 4.407 4.470 0.000 0.000 0.297 88 S C 0.590 174.957 174.600 -0.387 0.000 1.234 88 S CA -0.086 57.793 58.200 -0.536 0.000 1.120 88 S CB 0.214 63.265 63.200 -0.249 0.000 0.923 88 S HN 0.410 nan 8.310 nan 0.000 0.504 89 Q N 3.052 122.581 119.800 -0.452 0.000 2.557 89 Q HA -0.034 4.306 4.340 0.000 0.000 0.217 89 Q C 0.480 176.349 176.000 -0.219 0.000 0.978 89 Q CA 0.489 56.087 55.803 -0.342 0.000 0.950 89 Q CB -0.214 28.296 28.738 -0.381 0.000 0.991 89 Q HN 0.753 nan 8.270 nan 0.000 0.533 90 Q N 1.673 121.362 119.800 -0.185 0.000 2.402 90 Q HA 0.046 4.386 4.340 0.000 0.000 0.238 90 Q C -0.520 175.417 176.000 -0.106 0.000 1.126 90 Q CA -0.368 55.362 55.803 -0.122 0.000 0.904 90 Q CB 0.412 29.096 28.738 -0.091 0.000 1.357 90 Q HN -0.066 nan 8.270 nan 0.000 0.491 91 R N 3.642 124.083 120.500 -0.099 0.000 2.606 91 R HA 0.110 4.450 4.340 0.000 0.000 0.276 91 R C -0.211 176.051 176.300 -0.062 0.000 1.416 91 R CA 0.344 56.394 56.100 -0.082 0.000 1.064 91 R CB -0.642 29.612 30.300 -0.078 0.000 1.117 91 R HN 0.539 nan 8.270 nan 0.000 0.543 92 R N 0.517 120.983 120.500 -0.057 0.000 2.855 92 R HA 0.276 4.616 4.340 0.000 0.000 0.266 92 R C 0.547 176.825 176.300 -0.038 0.000 1.034 92 R CA -0.735 55.339 56.100 -0.043 0.000 0.944 92 R CB 1.644 31.920 30.300 -0.041 0.000 1.219 92 R HN 0.185 nan 8.270 nan 0.000 0.474 93 K N 0.311 120.694 120.400 -0.029 0.000 2.005 93 K HA -0.068 4.252 4.320 0.000 0.000 0.206 93 K C 0.994 177.582 176.600 -0.019 0.000 1.044 93 K CA 1.574 57.847 56.287 -0.024 0.000 0.942 93 K CB 0.002 32.491 32.500 -0.019 0.000 0.727 93 K HN 0.645 nan 8.250 nan 0.000 0.439 94 D N 1.208 121.598 120.400 -0.016 0.000 2.354 94 D HA -0.103 4.537 4.640 0.000 0.000 0.216 94 D C 0.187 176.482 176.300 -0.008 0.000 0.970 94 D CA 0.647 54.641 54.000 -0.010 0.000 0.905 94 D CB -0.809 39.986 40.800 -0.008 0.000 0.903 94 D HN 0.014 nan 8.370 nan 0.000 0.508 95 T N 1.318 115.863 114.554 -0.015 0.000 2.898 95 T HA 0.096 4.446 4.350 0.000 0.000 0.331 95 T C 0.842 175.542 174.700 -0.000 0.000 1.085 95 T CA 0.374 62.467 62.100 -0.012 0.000 1.129 95 T CB 0.800 69.649 68.868 -0.032 0.000 1.054 95 T HN 0.352 nan 8.240 nan 0.000 0.540 96 S N 1.569 117.280 115.700 0.018 0.000 2.730 96 S HA 0.539 5.009 4.470 0.000 0.000 0.284 96 S C 0.323 174.945 174.600 0.037 0.000 1.153 96 S CA -1.083 57.137 58.200 0.033 0.000 0.995 96 S CB 0.884 64.117 63.200 0.054 0.000 1.058 96 S HN 0.644 nan 8.310 nan 0.000 0.552 97 M N 1.484 121.113 119.600 0.047 0.000 2.869 97 M HA 0.273 4.753 4.480 0.000 0.000 0.338 97 M C -1.007 175.349 176.300 0.093 0.000 1.227 97 M CA -0.323 55.006 55.300 0.049 0.000 0.946 97 M CB 0.461 33.079 32.600 0.030 0.000 1.299 97 M HN 0.366 nan 8.290 nan 0.000 0.518 98 V N 1.235 121.238 119.914 0.148 0.000 2.953 98 V HA 0.337 4.457 4.120 0.000 0.000 0.304 98 V C 0.299 176.578 176.094 0.308 0.000 1.073 98 V CA -0.553 61.869 62.300 0.204 0.000 1.064 98 V CB 1.251 33.196 31.823 0.203 0.000 1.047 98 V HN 0.384 nan 8.190 nan 0.000 0.478 99 L N 2.647 124.044 121.223 0.290 0.000 2.334 99 L HA 0.585 4.925 4.340 0.000 0.000 0.275 99 L C -1.097 176.015 176.870 0.403 0.000 1.036 99 L CA -0.318 54.680 54.840 0.265 0.000 0.807 99 L CB 1.267 43.298 42.059 -0.047 0.000 1.231 99 L HN 0.416 nan 8.230 nan 0.000 0.438 100 F N 1.751 121.622 119.950 -0.130 0.000 2.449 100 F HA 0.586 5.113 4.527 0.000 0.000 0.342 100 F C -0.175 175.398 175.800 -0.379 0.000 1.127 100 F CA -0.985 56.989 58.000 -0.043 0.000 0.975 100 F CB 1.198 40.327 39.000 0.214 0.000 1.146 100 F HN 0.103 nan 8.300 nan 0.000 0.444 101 F N 1.350 121.028 119.950 -0.455 0.000 2.585 101 F HA 0.862 5.389 4.527 0.000 0.000 0.350 101 F C -0.177 175.389 175.800 -0.390 0.000 1.074 101 F CA -1.630 56.013 58.000 -0.595 0.000 1.032 101 F CB 1.023 39.406 39.000 -1.028 0.000 1.330 101 F HN 0.047 nan 8.300 nan 0.000 0.495 102 V N 0.176 120.134 119.914 0.073 0.000 3.012 102 V HA 0.323 4.443 4.120 0.000 0.000 0.307 102 V C -1.175 175.085 176.094 0.278 0.000 1.166 102 V CA -1.119 61.298 62.300 0.195 0.000 0.974 102 V CB 2.196 34.061 31.823 0.070 0.000 1.040 102 V HN 1.005 nan 8.190 nan 0.000 0.428 103 C N 4.529 123.997 119.300 0.280 0.000 2.350 103 C HA 0.543 5.003 4.460 0.000 0.000 0.348 103 C C 1.534 176.596 174.990 0.121 0.000 1.260 103 C CA -0.335 58.795 59.018 0.186 0.000 1.966 103 C CB -0.022 27.794 27.740 0.126 0.000 2.380 103 C HN 0.923 nan 8.230 nan 0.000 0.535 104 L N 3.591 124.868 121.223 0.090 0.000 2.509 104 L HA 0.115 4.455 4.340 0.000 0.000 0.222 104 L C 1.451 178.352 176.870 0.052 0.000 1.123 104 L CA 0.667 55.548 54.840 0.068 0.000 0.856 104 L CB -0.151 41.943 42.059 0.059 0.000 0.985 104 L HN 0.720 nan 8.230 nan 0.000 0.456 105 S N -1.165 114.562 115.700 0.046 0.000 2.457 105 S HA 0.190 4.660 4.470 0.000 0.000 0.237 105 S C 0.398 175.011 174.600 0.023 0.000 1.213 105 S CA -0.057 58.160 58.200 0.029 0.000 1.218 105 S CB 0.363 63.574 63.200 0.019 0.000 0.922 105 S HN 0.591 nan 8.310 nan 0.000 0.488 106 C N -1.160 118.164 119.300 0.039 0.000 5.864 106 C HA 0.176 4.636 4.460 0.000 0.000 0.293 106 C C 0.142 175.177 174.990 0.075 0.000 0.636 106 C CA 0.492 59.531 59.018 0.036 0.000 2.369 106 C CB -0.781 26.963 27.740 0.006 0.000 1.869 106 C HN 0.511 nan 8.230 nan 0.000 0.328 107 S N 1.194 116.960 115.700 0.110 0.000 3.929 107 S HA -0.132 4.338 4.470 0.000 0.000 0.351 107 S C -0.587 174.134 174.600 0.201 0.000 1.021 107 S CA 1.185 59.468 58.200 0.138 0.000 1.049 107 S CB -2.098 61.164 63.200 0.104 0.000 0.872 107 S HN 1.236 nan 8.310 nan 0.000 0.479 108 H N 0.512 119.650 119.070 0.115 0.000 2.459 108 H HA 0.612 5.168 4.556 -0.000 0.000 0.332 108 H C 0.168 175.668 175.328 0.286 0.000 1.094 108 H CA -0.739 55.391 56.048 0.136 0.000 1.224 108 H CB 0.519 30.307 29.762 0.043 0.000 1.449 108 H HN 0.371 nan 8.280 nan 0.000 0.484 109 I N 8.155 128.625 120.570 -0.167 0.000 2.206 109 I HA 0.128 4.298 4.170 0.000 0.000 0.292 109 I C -0.261 175.798 176.117 -0.096 0.000 1.156 109 I CA -0.311 60.969 61.300 -0.034 0.000 1.356 109 I CB -1.013 37.007 38.000 0.032 0.000 1.494 109 I HN 0.342 nan 8.210 nan 0.000 0.601 110 F N 1.563 121.388 119.950 -0.208 0.000 2.380 110 F HA 0.787 5.314 4.527 -0.000 0.000 0.321 110 F C 0.320 176.094 175.800 -0.043 0.000 1.103 110 F CA -0.610 57.290 58.000 -0.166 0.000 1.067 110 F CB 0.629 39.557 39.000 -0.121 0.000 1.265 110 F HN -0.037 nan 8.300 nan 0.000 0.517 111 T N -0.332 114.188 114.554 -0.056 0.000 2.907 111 T HA 0.319 4.669 4.350 0.000 0.000 0.290 111 T C 0.159 174.863 174.700 0.007 0.000 1.066 111 T CA -0.366 61.681 62.100 -0.088 0.000 1.012 111 T CB 1.614 70.314 68.868 -0.279 0.000 1.184 111 T HN 0.737 nan 8.240 nan 0.000 0.522 112 S N -0.145 115.633 115.700 0.131 0.000 2.574 112 S HA 0.195 4.665 4.470 0.000 0.000 0.242 112 S C 0.034 174.678 174.600 0.074 0.000 0.982 112 S CA -0.577 57.688 58.200 0.107 0.000 0.977 112 S CB -0.165 63.178 63.200 0.239 0.000 0.814 112 S HN 0.615 nan 8.310 nan 0.000 0.464 113 D N 2.128 122.548 120.400 0.033 0.000 2.399 113 D HA 0.128 4.768 4.640 0.000 0.000 0.241 113 D C -0.067 176.244 176.300 0.019 0.000 1.133 113 D CA 0.473 54.486 54.000 0.022 0.000 0.890 113 D CB 0.743 41.534 40.800 -0.015 0.000 1.201 113 D HN 0.395 nan 8.370 nan 0.000 0.432 114 Q N 2.256 122.070 119.800 0.022 0.000 2.506 114 Q HA 0.212 4.552 4.340 0.000 0.000 0.380 114 Q C 0.134 176.142 176.000 0.014 0.000 0.867 114 Q CA -0.204 55.610 55.803 0.017 0.000 1.093 114 Q CB 0.968 29.719 28.738 0.022 0.000 1.388 114 Q HN 0.373 nan 8.270 nan 0.000 0.400 115 K N -1.144 119.262 120.400 0.010 0.000 3.130 115 K HA 0.149 4.469 4.320 0.000 0.000 0.201 115 K C 0.079 176.682 176.600 0.004 0.000 1.981 115 K CA -0.177 56.115 56.287 0.009 0.000 1.473 115 K CB 0.645 33.153 32.500 0.012 0.000 2.283 115 K HN 0.081 nan 8.250 nan 0.000 0.609 116 N N 1.758 120.459 118.700 0.002 0.000 2.478 116 N HA 0.304 5.044 4.740 0.000 0.000 0.275 116 N C -1.071 174.432 175.510 -0.012 0.000 1.221 116 N CA -0.073 52.975 53.050 -0.004 0.000 0.979 116 N CB 1.364 39.849 38.487 -0.004 0.000 1.202 116 N HN -0.003 nan 8.380 nan 0.000 0.564 117 K N 1.370 121.761 120.400 -0.014 0.000 2.565 117 K HA 0.435 4.755 4.320 0.000 0.000 0.249 117 K C -0.847 175.740 176.600 -0.021 0.000 0.958 117 K CA -0.487 55.790 56.287 -0.017 0.000 0.806 117 K CB 2.390 34.886 32.500 -0.007 0.000 1.194 117 K HN 0.363 nan 8.250 nan 0.000 0.434 118 R N 0.591 121.069 120.500 -0.036 0.000 2.803 118 R HA 0.410 4.750 4.340 0.000 0.000 0.276 118 R C 0.090 176.376 176.300 -0.022 0.000 0.978 118 R CA -0.718 55.361 56.100 -0.036 0.000 0.939 118 R CB 1.860 32.118 30.300 -0.070 0.000 1.179 118 R HN 0.459 nan 8.270 nan 0.000 0.472 119 T N 0.439 114.991 114.554 -0.003 0.000 3.010 119 T HA 0.117 4.467 4.350 0.000 0.000 0.257 119 T C 0.154 174.862 174.700 0.015 0.000 1.020 119 T CA 0.244 62.358 62.100 0.023 0.000 0.938 119 T CB 0.409 69.300 68.868 0.038 0.000 1.049 119 T HN 0.414 nan 8.240 nan 0.000 0.522 120 Q N 0.000 119.802 119.800 0.003 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 120 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481