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 4paz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENIEVHMLNK GAEGAMVFEP AYIKANPGDT VTFIPVDKGH NVESIKDMIP DATA SEQUENCE EGAEKFKSKI NENYVLTVTQ PGAYLVKCTA HYAMGMIALI AVGDSPANLD DATA SEQUENCE QIVSAKKPKI VQERLEKVIA SAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.552 176.600 -0.080 0.000 1.382 1 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 1 E CB 0.000 29.667 29.700 -0.056 0.000 0.812 2 N N 1.252 119.903 118.700 -0.081 0.000 2.361 2 N HA 0.584 5.323 4.740 -0.002 0.000 0.302 2 N C -1.694 173.749 175.510 -0.110 0.000 1.074 2 N CA -0.471 52.519 53.050 -0.100 0.000 0.850 2 N CB 1.412 39.849 38.487 -0.084 0.000 1.228 2 N HN 0.490 nan 8.380 nan 0.000 0.491 3 I N 1.126 121.607 120.570 -0.148 0.000 2.447 3 I HA 0.282 4.450 4.170 -0.002 0.000 0.287 3 I C -0.068 175.929 176.117 -0.199 0.000 1.023 3 I CA -0.616 60.587 61.300 -0.162 0.000 1.083 3 I CB 1.878 39.767 38.000 -0.184 0.000 1.245 3 I HN 0.499 nan 8.210 nan 0.000 0.434 4 E N 5.584 125.694 120.200 -0.150 0.000 2.227 4 E HA 0.620 4.969 4.350 -0.002 0.000 0.282 4 E C -1.476 175.043 176.600 -0.136 0.000 1.015 4 E CA -0.511 55.819 56.400 -0.117 0.000 0.823 4 E CB 1.249 30.928 29.700 -0.036 0.000 1.081 4 E HN 0.417 nan 8.360 nan 0.000 0.396 5 V N 4.862 124.713 119.914 -0.106 0.000 2.540 5 V HA 0.277 4.396 4.120 -0.002 0.000 0.302 5 V C -0.660 175.615 176.094 0.302 0.000 1.035 5 V CA -0.704 61.588 62.300 -0.014 0.000 0.873 5 V CB 1.720 33.416 31.823 -0.212 0.000 0.992 5 V HN 0.754 nan 8.190 nan 0.000 0.428 6 H N 4.525 123.655 119.070 0.099 0.000 2.458 6 H HA 0.551 5.106 4.556 -0.003 0.000 0.330 6 H C -0.592 174.788 175.328 0.088 0.000 1.111 6 H CA -0.866 55.238 56.048 0.094 0.000 1.245 6 H CB 1.759 31.547 29.762 0.044 0.000 1.456 6 H HN 0.460 nan 8.280 nan 0.000 0.488 7 M N 4.991 124.668 119.600 0.128 0.000 2.066 7 M HA 0.317 4.795 4.480 -0.002 0.000 0.340 7 M C -1.137 175.019 176.300 -0.241 0.000 1.053 7 M CA -0.283 54.919 55.300 -0.164 0.000 0.983 7 M CB 0.882 33.420 32.600 -0.104 0.000 1.520 7 M HN 0.277 nan 8.290 nan 0.000 0.428 8 L N 1.901 122.907 121.223 -0.362 0.000 2.333 8 L HA 0.519 4.857 4.340 -0.002 0.000 0.263 8 L C 0.777 177.512 176.870 -0.226 0.000 1.014 8 L CA -0.832 53.895 54.840 -0.187 0.000 0.820 8 L CB 1.698 43.720 42.059 -0.062 0.000 1.352 8 L HN 0.511 nan 8.230 nan 0.000 0.421 9 N N 0.021 118.713 118.700 -0.012 0.000 2.354 9 N HA 0.030 4.768 4.740 -0.002 0.000 0.179 9 N C -0.115 175.361 175.510 -0.056 0.000 1.021 9 N CA 0.903 53.951 53.050 -0.004 0.000 0.887 9 N CB 0.193 38.703 38.487 0.038 0.000 0.974 9 N HN 0.284 nan 8.380 nan 0.000 0.437 10 K N -0.194 120.182 120.400 -0.040 0.000 2.525 10 K HA 0.626 4.945 4.320 -0.002 0.000 0.254 10 K C -0.471 176.118 176.600 -0.019 0.000 0.934 10 K CA -0.473 55.796 56.287 -0.030 0.000 0.802 10 K CB 1.835 34.327 32.500 -0.014 0.000 1.295 10 K HN 0.144 nan 8.250 nan 0.000 0.433 11 G N 0.351 109.142 108.800 -0.014 0.000 2.815 11 G HA2 0.534 4.492 3.960 -0.002 0.000 0.305 11 G HA3 0.534 4.492 3.960 -0.002 0.000 0.305 11 G C 0.092 174.995 174.900 0.005 0.000 1.277 11 G CA 0.035 45.135 45.100 0.000 0.000 0.795 11 G HN 0.424 nan 8.290 nan 0.000 0.528 12 A N -0.691 122.136 122.820 0.012 0.000 1.972 12 A HA 0.067 4.385 4.320 -0.002 0.000 0.219 12 A C 1.747 179.339 177.584 0.012 0.000 1.169 12 A CA 2.025 54.070 52.037 0.012 0.000 0.635 12 A CB -0.286 18.723 19.000 0.015 0.000 0.810 12 A HN 0.442 nan 8.150 nan 0.000 0.446 13 E N -0.896 119.314 120.200 0.016 0.000 2.489 13 E HA 0.320 4.668 4.350 -0.002 0.000 0.193 13 E C 1.033 177.639 176.600 0.009 0.000 1.057 13 E CA 0.745 57.155 56.400 0.017 0.000 0.866 13 E CB 0.189 29.907 29.700 0.030 0.000 0.916 13 E HN 0.665 nan 8.360 nan 0.000 0.500 14 G N 0.681 109.482 108.800 0.002 0.000 2.250 14 G HA2 0.160 4.118 3.960 -0.002 0.000 0.252 14 G HA3 0.160 4.118 3.960 -0.002 0.000 0.252 14 G C -1.116 173.774 174.900 -0.018 0.000 1.325 14 G CA -0.443 44.654 45.100 -0.005 0.000 1.091 14 G HN 0.291 nan 8.290 nan 0.000 0.476 15 A N -0.569 122.236 122.820 -0.025 0.000 2.302 15 A HA 0.731 5.050 4.320 -0.002 0.000 0.285 15 A C 0.888 178.428 177.584 -0.074 0.000 1.105 15 A CA 0.597 52.605 52.037 -0.048 0.000 0.816 15 A CB 0.137 19.111 19.000 -0.043 0.000 1.067 15 A HN 1.985 nan 8.150 nan 0.000 0.489 16 M N -0.408 119.112 119.600 -0.134 0.000 3.844 16 M HA -0.137 4.341 4.480 -0.002 0.000 0.160 16 M C -0.263 175.924 176.300 -0.187 0.000 1.495 16 M CA 0.718 55.886 55.300 -0.220 0.000 1.034 16 M CB -3.032 29.440 32.600 -0.214 0.000 1.329 16 M HN 1.462 nan 8.290 nan 0.000 0.375 17 V N -0.887 118.883 119.914 -0.240 0.000 3.102 17 V HA 0.895 5.014 4.120 -0.002 0.000 0.312 17 V C -0.480 175.477 176.094 -0.227 0.000 1.135 17 V CA -1.175 61.044 62.300 -0.135 0.000 1.022 17 V CB 2.885 34.696 31.823 -0.020 0.000 1.056 17 V HN 0.310 nan 8.190 nan 0.000 0.436 18 F N 0.582 120.550 119.950 0.030 0.000 2.421 18 F HA 0.679 5.204 4.527 -0.004 0.000 0.337 18 F C 0.557 176.396 175.800 0.065 0.000 1.105 18 F CA -0.154 57.894 58.000 0.079 0.000 1.049 18 F CB 1.700 40.791 39.000 0.153 0.000 1.139 18 F HN 0.602 nan 8.300 nan 0.000 0.479 19 E N 4.953 125.291 120.200 0.231 0.000 2.218 19 E HA 0.303 4.651 4.350 -0.002 0.000 0.263 19 E C -2.506 174.124 176.600 0.050 0.000 0.879 19 E CA -2.142 54.327 56.400 0.114 0.000 0.762 19 E CB 2.165 31.896 29.700 0.053 0.000 1.166 19 E HN 0.212 nan 8.360 nan 0.000 0.415 20 P HA 0.108 nan 4.420 nan 0.000 0.276 20 P C -0.328 177.046 177.300 0.124 0.000 1.261 20 P CA -0.179 62.959 63.100 0.062 0.000 0.800 20 P CB 1.198 32.916 31.700 0.029 0.000 1.066 21 A N 0.248 123.159 122.820 0.152 0.000 2.267 21 A HA 0.096 4.415 4.320 -0.002 0.000 0.213 21 A C 0.114 177.810 177.584 0.186 0.000 1.192 21 A CA 0.420 52.567 52.037 0.182 0.000 0.851 21 A CB -0.585 18.531 19.000 0.193 0.000 0.881 21 A HN 0.553 nan 8.150 nan 0.000 0.494 22 Y N -0.211 120.111 120.300 0.036 0.000 2.326 22 Y HA 0.642 5.191 4.550 -0.002 0.000 0.331 22 Y C -1.309 174.591 175.900 0.001 0.000 0.962 22 Y CA -1.905 56.209 58.100 0.023 0.000 1.167 22 Y CB 0.887 39.360 38.460 0.021 0.000 1.148 22 Y HN 0.034 nan 8.280 nan 0.000 0.463 23 I N 6.573 126.772 120.570 -0.618 0.000 2.418 23 I HA 0.358 4.526 4.170 -0.002 0.000 0.287 23 I C -0.592 175.181 176.117 -0.573 0.000 1.008 23 I CA -0.608 60.424 61.300 -0.447 0.000 1.104 23 I CB 1.622 39.455 38.000 -0.278 0.000 1.264 23 I HN 0.412 nan 8.210 nan 0.000 0.438 24 K N 4.970 125.124 120.400 -0.411 0.000 2.185 24 K HA 0.890 5.208 4.320 -0.002 0.000 0.269 24 K C -0.867 175.632 176.600 -0.168 0.000 0.987 24 K CA -0.365 55.756 56.287 -0.277 0.000 0.865 24 K CB 1.824 34.251 32.500 -0.122 0.000 1.090 24 K HN 0.770 nan 8.250 nan 0.000 0.450 25 A N 3.578 126.320 122.820 -0.131 0.000 2.567 25 A HA 0.592 4.910 4.320 -0.002 0.000 0.289 25 A C -1.385 176.160 177.584 -0.066 0.000 1.177 25 A CA -0.878 51.094 52.037 -0.108 0.000 0.694 25 A CB 1.299 20.212 19.000 -0.146 0.000 1.292 25 A HN 0.790 nan 8.150 nan 0.000 0.425 26 N N -0.427 118.237 118.700 -0.059 0.000 2.380 26 N HA 0.633 5.372 4.740 -0.002 0.000 0.290 26 N C -3.077 172.412 175.510 -0.035 0.000 1.236 26 N CA -1.660 51.370 53.050 -0.033 0.000 0.780 26 N CB 2.064 40.535 38.487 -0.026 0.000 1.438 26 N HN 0.319 nan 8.380 nan 0.000 0.491 27 P HA 0.054 nan 4.420 nan 0.000 0.260 27 P C 0.574 177.859 177.300 -0.024 0.000 1.185 27 P CA 1.063 64.158 63.100 -0.009 0.000 0.763 27 P CB 0.300 32.005 31.700 0.008 0.000 0.776 28 G N 2.302 111.080 108.800 -0.037 0.000 2.259 28 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.217 28 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.217 28 G C 0.128 174.990 174.900 -0.064 0.000 1.001 28 G CA -0.372 44.702 45.100 -0.044 0.000 0.627 28 G HN 0.467 nan 8.290 nan 0.000 0.501 29 D N 1.475 121.829 120.400 -0.076 0.000 2.371 29 D HA 0.539 5.178 4.640 -0.002 0.000 0.242 29 D C 1.019 177.246 176.300 -0.123 0.000 1.218 29 D CA 1.221 55.164 54.000 -0.095 0.000 0.945 29 D CB 1.082 41.820 40.800 -0.103 0.000 1.137 29 D HN 0.528 nan 8.370 nan 0.000 0.464 30 T N -2.856 111.619 114.554 -0.132 0.000 2.908 30 T HA 0.649 4.998 4.350 -0.002 0.000 0.290 30 T C -0.480 174.103 174.700 -0.194 0.000 1.034 30 T CA -0.876 61.128 62.100 -0.161 0.000 1.010 30 T CB 1.310 70.091 68.868 -0.145 0.000 1.068 30 T HN 0.025 nan 8.240 nan 0.000 0.481 31 V N 2.114 121.886 119.914 -0.236 0.000 2.444 31 V HA 0.506 4.625 4.120 -0.002 0.000 0.294 31 V C -0.044 175.834 176.094 -0.359 0.000 1.022 31 V CA -0.703 61.391 62.300 -0.344 0.000 0.850 31 V CB 1.766 33.348 31.823 -0.403 0.000 0.992 31 V HN 1.138 nan 8.190 nan 0.000 0.426 32 T N 5.796 120.142 114.554 -0.347 0.000 2.756 32 T HA 0.575 4.924 4.350 -0.002 0.000 0.290 32 T C -0.559 174.015 174.700 -0.211 0.000 0.985 32 T CA -0.018 61.971 62.100 -0.186 0.000 0.955 32 T CB 0.241 69.052 68.868 -0.095 0.000 0.930 32 T HN 0.297 nan 8.240 nan 0.000 0.451 33 F N 3.510 123.524 119.950 0.106 0.000 2.391 33 F HA 0.496 5.023 4.527 -0.000 0.000 0.359 33 F C 0.478 176.377 175.800 0.166 0.000 1.122 33 F CA -0.952 57.164 58.000 0.192 0.000 1.120 33 F CB 0.602 39.769 39.000 0.279 0.000 1.142 33 F HN 0.343 nan 8.300 nan 0.000 0.483 34 I N 6.300 127.037 120.570 0.278 0.000 2.362 34 I HA 0.266 4.435 4.170 -0.002 0.000 0.289 34 I C -2.180 173.994 176.117 0.094 0.000 0.994 34 I CA -2.183 59.195 61.300 0.131 0.000 1.158 34 I CB 2.015 40.009 38.000 -0.010 0.000 1.315 34 I HN 0.303 nan 8.210 nan 0.000 0.451 35 P HA 0.079 nan 4.420 nan 0.000 0.252 35 P C 0.873 178.194 177.300 0.035 0.000 1.727 35 P CA -0.035 63.126 63.100 0.102 0.000 1.134 35 P CB 0.789 32.556 31.700 0.111 0.000 1.876 36 V N 1.431 121.332 119.914 -0.021 0.000 2.407 36 V HA -0.120 3.999 4.120 -0.002 0.000 0.248 36 V C 1.019 177.122 176.094 0.015 0.000 1.055 36 V CA 1.791 64.057 62.300 -0.057 0.000 1.049 36 V CB -0.582 31.170 31.823 -0.118 0.000 0.662 36 V HN 0.401 nan 8.190 nan 0.000 0.455 37 D N -0.782 119.667 120.400 0.083 0.000 2.269 37 D HA 0.452 5.091 4.640 -0.002 0.000 0.244 37 D C -0.218 176.150 176.300 0.114 0.000 0.992 37 D CA -0.540 53.523 54.000 0.104 0.000 0.894 37 D CB 1.612 42.503 40.800 0.151 0.000 1.248 37 D HN 0.206 nan 8.370 nan 0.000 0.468 38 K N -0.573 119.835 120.400 0.014 0.000 2.102 38 K HA 0.579 4.898 4.320 -0.002 0.000 0.244 38 K C 1.053 177.512 176.600 -0.234 0.000 1.021 38 K CA -0.416 55.842 56.287 -0.048 0.000 0.913 38 K CB 0.704 33.180 32.500 -0.040 0.000 1.062 38 K HN 0.559 nan 8.250 nan 0.000 0.485 39 G N 0.056 108.719 108.800 -0.228 0.000 2.179 39 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.220 39 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.220 39 G C -0.410 174.285 174.900 -0.341 0.000 0.990 39 G CA -0.426 44.499 45.100 -0.292 0.000 0.646 39 G HN 0.559 nan 8.290 nan 0.000 0.517 40 H N 0.554 119.664 119.070 0.067 0.000 2.670 40 H HA 0.741 5.295 4.556 -0.003 0.000 0.361 40 H C 0.461 175.803 175.328 0.024 0.000 1.169 40 H CA 0.151 56.231 56.048 0.052 0.000 1.198 40 H CB 1.988 31.754 29.762 0.007 0.000 1.700 40 H HN 0.544 nan 8.280 nan 0.000 0.542 41 N N -0.450 118.347 118.700 0.163 0.000 3.364 41 N HA 0.336 5.074 4.740 -0.002 0.000 0.294 41 N C -1.693 173.876 175.510 0.098 0.000 1.562 41 N CA -0.625 52.471 53.050 0.077 0.000 0.862 41 N CB 1.957 40.440 38.487 -0.007 0.000 1.691 41 N HN 0.374 nan 8.380 nan 0.000 0.572 42 V N -0.914 118.971 119.914 -0.047 0.000 2.808 42 V HA 0.641 4.760 4.120 -0.002 0.000 0.308 42 V C -1.443 174.585 176.094 -0.110 0.000 1.099 42 V CA -0.387 61.864 62.300 -0.082 0.000 0.920 42 V CB 1.624 33.161 31.823 -0.476 0.000 1.014 42 V HN 0.882 nan 8.190 nan 0.000 0.425 43 E N 3.502 123.642 120.200 -0.100 0.000 2.321 43 E HA 0.545 4.893 4.350 -0.002 0.000 0.278 43 E C -0.743 175.604 176.600 -0.422 0.000 0.902 43 E CA -0.527 55.731 56.400 -0.235 0.000 0.758 43 E CB 2.233 31.815 29.700 -0.197 0.000 1.213 43 E HN 0.891 nan 8.360 nan 0.000 0.426 44 S N 3.656 118.813 115.700 -0.904 0.000 2.576 44 S HA 0.333 4.801 4.470 -0.002 0.000 0.276 44 S C 0.398 174.747 174.600 -0.419 0.000 1.339 44 S CA -0.510 57.219 58.200 -0.785 0.000 1.039 44 S CB 0.440 63.008 63.200 -1.053 0.000 0.902 44 S HN 0.430 nan 8.310 nan 0.000 0.516 45 I N 1.693 122.092 120.570 -0.284 0.000 2.396 45 I HA 0.412 4.581 4.170 -0.002 0.000 0.292 45 I C 0.973 176.984 176.117 -0.176 0.000 0.999 45 I CA -0.657 60.498 61.300 -0.242 0.000 1.310 45 I CB 0.867 38.741 38.000 -0.210 0.000 1.404 45 I HN 0.865 nan 8.210 nan 0.000 0.496 46 K N 3.441 123.748 120.400 -0.155 0.000 2.484 46 K HA -0.018 4.300 4.320 -0.002 0.000 0.280 46 K C 0.632 177.185 176.600 -0.079 0.000 1.013 46 K CA 0.637 56.858 56.287 -0.110 0.000 1.029 46 K CB -0.230 32.217 32.500 -0.088 0.000 0.902 46 K HN 0.899 nan 8.250 nan 0.000 0.481 47 D N 0.241 120.597 120.400 -0.073 0.000 3.028 47 D HA -0.169 4.469 4.640 -0.002 0.000 0.207 47 D C 0.258 176.524 176.300 -0.057 0.000 1.100 47 D CA 2.032 55.999 54.000 -0.056 0.000 0.995 47 D CB -1.360 39.418 40.800 -0.036 0.000 1.108 47 D HN 0.682 nan 8.370 nan 0.000 0.421 48 M N 0.516 120.073 119.600 -0.072 0.000 2.785 48 M HA 0.311 4.790 4.480 -0.002 0.000 0.374 48 M C 0.112 176.356 176.300 -0.094 0.000 1.221 48 M CA -0.289 54.976 55.300 -0.058 0.000 0.912 48 M CB 0.420 33.005 32.600 -0.025 0.000 1.355 48 M HN 0.203 nan 8.290 nan 0.000 0.513 49 I N -3.493 116.983 120.570 -0.156 0.000 2.969 49 I HA 0.762 4.931 4.170 -0.002 0.000 0.307 49 I C -2.887 173.030 176.117 -0.333 0.000 1.149 49 I CA -2.585 58.524 61.300 -0.319 0.000 1.008 49 I CB 1.625 39.476 38.000 -0.248 0.000 1.232 49 I HN -0.158 nan 8.210 nan 0.000 0.435 50 P HA 0.008 nan 4.420 nan 0.000 0.270 50 P C -0.866 176.340 177.300 -0.158 0.000 1.223 50 P CA -0.105 62.824 63.100 -0.285 0.000 0.785 50 P CB 0.387 31.901 31.700 -0.310 0.000 0.923 51 E N 2.065 122.209 120.200 -0.094 0.000 2.480 51 E HA 0.067 4.416 4.350 -0.002 0.000 0.258 51 E C 0.888 177.468 176.600 -0.034 0.000 0.984 51 E CA 0.763 57.130 56.400 -0.053 0.000 0.930 51 E CB -0.685 28.993 29.700 -0.036 0.000 0.936 51 E HN 0.782 nan 8.360 nan 0.000 0.466 52 G N 2.294 111.083 108.800 -0.018 0.000 2.194 52 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.236 52 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.236 52 G C 0.380 175.297 174.900 0.028 0.000 0.987 52 G CA 0.204 45.307 45.100 0.005 0.000 0.635 52 G HN 1.045 nan 8.290 nan 0.000 0.520 53 A N -0.064 122.770 122.820 0.024 0.000 2.322 53 A HA 0.733 5.051 4.320 -0.002 0.000 0.269 53 A C 0.210 177.862 177.584 0.114 0.000 1.094 53 A CA 0.252 52.348 52.037 0.099 0.000 0.807 53 A CB 0.610 19.670 19.000 0.099 0.000 1.047 53 A HN 0.448 nan 8.150 nan 0.000 0.487 54 E N 0.095 120.400 120.200 0.176 0.000 2.242 54 E HA 0.393 4.741 4.350 -0.002 0.000 0.275 54 E C -0.072 176.660 176.600 0.219 0.000 1.002 54 E CA -0.573 55.920 56.400 0.155 0.000 0.841 54 E CB 0.888 30.675 29.700 0.144 0.000 1.109 54 E HN 0.621 nan 8.360 nan 0.000 0.394 55 K N 2.048 122.509 120.400 0.103 0.000 2.180 55 K HA 0.349 4.667 4.320 -0.002 0.000 0.251 55 K C -0.857 175.815 176.600 0.120 0.000 1.014 55 K CA -0.161 56.123 56.287 -0.006 0.000 0.913 55 K CB 0.411 32.851 32.500 -0.099 0.000 1.008 55 K HN 0.381 nan 8.250 nan 0.000 0.490 56 F N -2.293 117.671 119.950 0.022 0.000 2.668 56 F HA 0.630 5.155 4.527 -0.003 0.000 0.309 56 F C -1.364 174.384 175.800 -0.086 0.000 1.117 56 F CA -1.188 56.820 58.000 0.013 0.000 0.951 56 F CB 1.846 40.914 39.000 0.113 0.000 1.323 56 F HN 0.615 nan 8.300 nan 0.000 0.451 57 K N 1.735 122.170 120.400 0.059 0.000 2.589 57 K HA 0.515 4.833 4.320 -0.002 0.000 0.253 57 K C -1.310 175.146 176.600 -0.241 0.000 0.974 57 K CA -0.424 55.796 56.287 -0.112 0.000 0.835 57 K CB 1.928 34.364 32.500 -0.107 0.000 1.272 57 K HN 1.057 nan 8.250 nan 0.000 0.444 58 S N 2.558 118.001 115.700 -0.428 0.000 2.693 58 S HA 0.484 4.952 4.470 -0.002 0.000 0.276 58 S C -0.339 174.142 174.600 -0.198 0.000 1.192 58 S CA -0.831 57.068 58.200 -0.503 0.000 0.994 58 S CB 1.002 63.720 63.200 -0.803 0.000 1.012 58 S HN 0.578 nan 8.310 nan 0.000 0.550 59 K N 0.745 121.084 120.400 -0.102 0.000 2.118 59 K HA 0.417 4.735 4.320 -0.002 0.000 0.264 59 K C -0.279 176.306 176.600 -0.026 0.000 1.000 59 K CA -0.614 55.645 56.287 -0.046 0.000 0.929 59 K CB 0.374 32.867 32.500 -0.012 0.000 1.021 59 K HN 0.560 nan 8.250 nan 0.000 0.463 60 I N 2.817 123.373 120.570 -0.023 0.000 2.775 60 I HA -0.203 3.966 4.170 -0.002 0.000 0.290 60 I C 0.344 176.467 176.117 0.010 0.000 1.203 60 I CA 0.431 61.725 61.300 -0.010 0.000 1.433 60 I CB -0.214 37.767 38.000 -0.032 0.000 1.354 60 I HN 0.746 nan 8.210 nan 0.000 0.579 61 N N 2.248 120.967 118.700 0.032 0.000 2.863 61 N HA -0.210 4.529 4.740 -0.002 0.000 0.245 61 N C -0.011 175.535 175.510 0.059 0.000 1.001 61 N CA 1.321 54.398 53.050 0.044 0.000 0.901 61 N CB -1.328 37.170 38.487 0.019 0.000 1.124 61 N HN 0.895 nan 8.380 nan 0.000 0.582 62 E N 0.274 120.517 120.200 0.071 0.000 2.277 62 E HA 0.478 4.827 4.350 -0.002 0.000 0.274 62 E C -0.368 176.319 176.600 0.146 0.000 1.022 62 E CA -0.794 55.662 56.400 0.093 0.000 0.853 62 E CB 0.734 30.489 29.700 0.092 0.000 1.086 62 E HN 0.033 nan 8.360 nan 0.000 0.397 63 N N 1.442 120.227 118.700 0.141 0.000 2.483 63 N HA 0.109 4.847 4.740 -0.002 0.000 0.264 63 N C -1.814 173.850 175.510 0.257 0.000 1.197 63 N CA 0.130 53.283 53.050 0.172 0.000 0.927 63 N CB 0.312 38.863 38.487 0.106 0.000 1.065 63 N HN 0.475 nan 8.380 nan 0.000 0.461 64 Y N 2.308 122.700 120.300 0.154 0.000 2.406 64 Y HA 0.513 5.061 4.550 -0.003 0.000 0.340 64 Y C -1.324 174.679 175.900 0.172 0.000 0.975 64 Y CA -0.906 57.278 58.100 0.141 0.000 1.056 64 Y CB 1.131 39.669 38.460 0.132 0.000 1.210 64 Y HN 0.211 nan 8.280 nan 0.000 0.448 65 V N 7.811 127.449 119.914 -0.460 0.000 2.334 65 V HA 0.338 4.456 4.120 -0.002 0.000 0.281 65 V C -0.781 174.912 176.094 -0.668 0.000 1.016 65 V CA -0.720 61.353 62.300 -0.379 0.000 0.832 65 V CB 1.143 32.827 31.823 -0.233 0.000 0.999 65 V HN 0.650 nan 8.190 nan 0.000 0.439 66 L N 5.343 126.292 121.223 -0.458 0.000 2.275 66 L HA 0.626 4.965 4.340 -0.002 0.000 0.288 66 L C 0.326 177.012 176.870 -0.306 0.000 1.046 66 L CA 0.715 55.284 54.840 -0.452 0.000 0.805 66 L CB 1.730 43.617 42.059 -0.287 0.000 1.193 66 L HN 0.640 nan 8.230 nan 0.000 0.426 67 T N 5.165 119.558 114.554 -0.268 0.000 2.749 67 T HA 0.505 4.854 4.350 -0.002 0.000 0.287 67 T C -0.478 174.120 174.700 -0.171 0.000 0.970 67 T CA -0.381 61.608 62.100 -0.185 0.000 0.980 67 T CB 0.922 69.711 68.868 -0.132 0.000 0.924 67 T HN 0.541 nan 8.240 nan 0.000 0.456 68 V N 2.271 122.084 119.914 -0.169 0.000 2.427 68 V HA 0.616 4.735 4.120 -0.002 0.000 0.286 68 V C 0.418 176.480 176.094 -0.052 0.000 1.034 68 V CA -0.412 61.794 62.300 -0.158 0.000 0.893 68 V CB 1.203 32.856 31.823 -0.284 0.000 0.982 68 V HN 0.851 nan 8.190 nan 0.000 0.452 69 T N 2.247 116.818 114.554 0.028 0.000 3.138 69 T HA 0.161 4.509 4.350 -0.002 0.000 0.245 69 T C 0.626 175.381 174.700 0.092 0.000 0.982 69 T CA 0.139 62.267 62.100 0.046 0.000 1.134 69 T CB 0.088 68.983 68.868 0.045 0.000 1.032 69 T HN 0.698 nan 8.240 nan 0.000 0.442 70 Q N 2.553 122.454 119.800 0.168 0.000 2.314 70 Q HA 0.322 4.661 4.340 -0.002 0.000 0.258 70 Q C -2.508 173.612 176.000 0.200 0.000 0.954 70 Q CA -2.073 53.823 55.803 0.156 0.000 0.890 70 Q CB 0.477 29.293 28.738 0.131 0.000 1.210 70 Q HN 0.255 nan 8.270 nan 0.000 0.410 71 P HA 0.474 nan 4.420 nan 0.000 0.276 71 P C -0.044 177.319 177.300 0.104 0.000 1.244 71 P CA 0.073 63.244 63.100 0.119 0.000 0.801 71 P CB 0.900 32.639 31.700 0.065 0.000 1.006 72 G N -0.786 108.085 108.800 0.118 0.000 2.331 72 G HA2 0.402 4.360 3.960 -0.002 0.000 0.402 72 G HA3 0.402 4.360 3.960 -0.002 0.000 0.402 72 G C -1.625 173.353 174.900 0.129 0.000 1.275 72 G CA -0.261 44.872 45.100 0.056 0.000 1.003 72 G HN 0.563 nan 8.290 nan 0.000 0.500 73 A N -0.760 122.092 122.820 0.055 0.000 2.312 73 A HA 0.877 5.196 4.320 -0.002 0.000 0.328 73 A C -1.320 176.318 177.584 0.089 0.000 1.158 73 A CA -0.454 51.671 52.037 0.146 0.000 0.821 73 A CB 0.973 20.035 19.000 0.103 0.000 1.170 73 A HN 1.321 nan 8.150 nan 0.000 0.490 74 Y N 0.704 121.035 120.300 0.053 0.000 2.361 74 Y HA 0.525 5.073 4.550 -0.004 0.000 0.337 74 Y C -0.505 175.426 175.900 0.052 0.000 0.965 74 Y CA -0.904 57.235 58.100 0.064 0.000 1.091 74 Y CB 1.912 40.443 38.460 0.118 0.000 1.182 74 Y HN 0.563 nan 8.280 nan 0.000 0.450 75 L N 5.670 126.987 121.223 0.156 0.000 2.287 75 L HA 0.788 5.127 4.340 -0.002 0.000 0.287 75 L C -0.579 176.325 176.870 0.057 0.000 1.022 75 L CA -0.729 54.176 54.840 0.108 0.000 0.814 75 L CB 0.907 43.020 42.059 0.090 0.000 1.217 75 L HN 0.468 nan 8.230 nan 0.000 0.420 76 V N 2.503 122.435 119.914 0.031 0.000 2.919 76 V HA 0.823 4.942 4.120 -0.002 0.000 0.316 76 V C -0.651 175.429 176.094 -0.024 0.000 1.077 76 V CA -0.766 61.506 62.300 -0.047 0.000 0.977 76 V CB 1.713 33.500 31.823 -0.060 0.000 1.039 76 V HN 0.862 nan 8.190 nan 0.000 0.441 77 K N 1.591 121.986 120.400 -0.009 0.000 2.433 77 K HA 0.734 5.052 4.320 -0.002 0.000 0.252 77 K C -1.087 175.699 176.600 0.309 0.000 1.015 77 K CA -0.631 55.776 56.287 0.201 0.000 0.860 77 K CB 1.823 34.319 32.500 -0.007 0.000 1.359 77 K HN 0.834 nan 8.250 nan 0.000 0.452 78 C N 1.990 121.549 119.300 0.431 0.000 2.347 78 C HA 0.258 4.716 4.460 -0.002 0.000 0.353 78 C C 1.498 176.577 174.990 0.148 0.000 1.273 78 C CA -0.086 59.096 59.018 0.272 0.000 1.861 78 C CB -0.250 27.627 27.740 0.228 0.000 2.420 78 C HN 0.911 nan 8.230 nan 0.000 0.542 79 T N 4.244 118.822 114.554 0.041 0.000 2.720 79 T HA -0.149 4.199 4.350 -0.002 0.000 0.268 79 T C 1.930 176.610 174.700 -0.032 0.000 1.037 79 T CA 2.165 64.253 62.100 -0.021 0.000 1.144 79 T CB -0.176 68.657 68.868 -0.059 0.000 0.864 79 T HN 0.945 nan 8.240 nan 0.000 0.444 80 A N 0.655 123.395 122.820 -0.132 0.000 1.968 80 A HA -0.032 4.287 4.320 -0.002 0.000 0.217 80 A C 1.455 178.824 177.584 -0.358 0.000 1.169 80 A CA 1.126 52.965 52.037 -0.330 0.000 0.638 80 A CB -0.464 18.167 19.000 -0.614 0.000 0.812 80 A HN 0.700 nan 8.150 nan 0.000 0.446 81 H N -3.264 115.878 119.070 0.121 0.000 2.475 81 H HA 0.216 4.772 4.556 -0.001 0.000 0.276 81 H C 0.895 176.319 175.328 0.160 0.000 1.126 81 H CA -0.327 55.792 56.048 0.119 0.000 1.023 81 H CB 0.082 29.914 29.762 0.116 0.000 1.669 81 H HN 0.498 nan 8.280 nan 0.000 0.573 82 Y N 1.830 122.201 120.300 0.118 0.000 2.165 82 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 82 Y C 2.274 178.226 175.900 0.086 0.000 1.155 82 Y CA 1.595 59.756 58.100 0.102 0.000 1.164 82 Y CB -0.367 38.129 38.460 0.060 0.000 0.978 82 Y HN 0.303 nan 8.280 nan 0.000 0.513 83 A N -0.367 122.459 122.820 0.011 0.000 2.168 83 A HA -0.078 4.240 4.320 -0.002 0.000 0.215 83 A C 1.946 179.498 177.584 -0.053 0.000 1.152 83 A CA 1.391 53.367 52.037 -0.103 0.000 0.716 83 A CB -0.793 18.198 19.000 -0.015 0.000 0.794 83 A HN 0.564 nan 8.150 nan 0.000 0.465 84 M N -1.342 118.275 119.600 0.029 0.000 2.431 84 M HA 0.235 4.713 4.480 -0.002 0.000 0.237 84 M C 1.183 177.494 176.300 0.018 0.000 1.130 84 M CA 0.733 56.054 55.300 0.035 0.000 1.002 84 M CB 0.465 33.114 32.600 0.082 0.000 1.524 84 M HN 0.540 nan 8.290 nan 0.000 0.482 85 G N 1.508 110.307 108.800 -0.003 0.000 2.144 85 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.218 85 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.218 85 G C 0.087 175.052 174.900 0.108 0.000 0.988 85 G CA -0.313 44.797 45.100 0.017 0.000 0.659 85 G HN 0.478 nan 8.290 nan 0.000 0.522 86 M N 1.379 121.081 119.600 0.169 0.000 2.557 86 M HA 0.600 5.078 4.480 -0.002 0.000 0.328 86 M C 0.319 176.903 176.300 0.473 0.000 1.423 86 M CA -0.191 55.242 55.300 0.222 0.000 1.418 86 M CB -0.395 32.279 32.600 0.124 0.000 1.381 86 M HN 0.396 nan 8.290 nan 0.000 0.467 87 I N 1.317 122.196 120.570 0.515 0.000 3.191 87 I HA 1.031 5.200 4.170 -0.002 0.000 0.313 87 I C -1.287 175.024 176.117 0.322 0.000 1.193 87 I CA -0.975 60.594 61.300 0.448 0.000 0.968 87 I CB 2.192 40.373 38.000 0.301 0.000 1.262 87 I HN 0.449 nan 8.210 nan 0.000 0.456 88 A N 2.527 125.340 122.820 -0.011 0.000 2.539 88 A HA 0.862 5.180 4.320 -0.002 0.000 0.296 88 A C -1.811 175.790 177.584 0.028 0.000 1.073 88 A CA -0.590 51.422 52.037 -0.041 0.000 0.700 88 A CB 1.831 20.663 19.000 -0.279 0.000 1.296 88 A HN 0.855 nan 8.150 nan 0.000 0.405 89 L N 2.278 123.554 121.223 0.089 0.000 2.313 89 L HA 0.628 4.966 4.340 -0.002 0.000 0.283 89 L C -0.042 176.844 176.870 0.027 0.000 1.013 89 L CA -0.170 54.742 54.840 0.120 0.000 0.816 89 L CB 0.914 43.106 42.059 0.222 0.000 1.236 89 L HN 0.750 nan 8.230 nan 0.000 0.419 90 I N 4.278 124.875 120.570 0.044 0.000 2.729 90 I HA 0.335 4.504 4.170 -0.002 0.000 0.256 90 I C 0.881 176.979 176.117 -0.032 0.000 1.115 90 I CA 0.519 61.779 61.300 -0.066 0.000 1.446 90 I CB -0.116 37.815 38.000 -0.115 0.000 1.176 90 I HN 0.859 nan 8.210 nan 0.000 0.446 91 A N 1.615 124.497 122.820 0.104 0.000 2.089 91 A HA -0.088 4.230 4.320 -0.002 0.000 0.260 91 A C -0.372 177.223 177.584 0.018 0.000 1.378 91 A CA -0.154 51.919 52.037 0.059 0.000 0.714 91 A CB -1.991 17.041 19.000 0.053 0.000 1.180 91 A HN 0.116 nan 8.150 nan 0.000 0.304 92 V N 2.226 122.200 119.914 0.101 0.000 2.347 92 V HA 0.772 4.890 4.120 -0.002 0.000 0.280 92 V C 1.175 177.310 176.094 0.069 0.000 1.021 92 V CA 0.834 63.175 62.300 0.069 0.000 0.847 92 V CB 0.686 32.587 31.823 0.129 0.000 0.990 92 V HN 2.720 nan 8.190 nan 0.000 0.444 93 G N 4.776 113.597 108.800 0.036 0.000 2.782 93 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.228 93 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.228 93 G C -0.762 174.164 174.900 0.043 0.000 1.372 93 G CA -0.486 44.635 45.100 0.035 0.000 0.862 93 G HN 0.654 nan 8.290 nan 0.000 0.547 94 D N 0.264 120.687 120.400 0.038 0.000 2.312 94 D HA 0.476 5.115 4.640 -0.002 0.000 0.248 94 D C 0.912 177.238 176.300 0.043 0.000 1.086 94 D CA 0.580 54.605 54.000 0.042 0.000 0.948 94 D CB 1.011 41.830 40.800 0.032 0.000 1.162 94 D HN 1.029 nan 8.370 nan 0.000 0.446 95 S N 0.796 116.524 115.700 0.047 0.000 3.292 95 S HA -0.131 4.337 4.470 -0.002 0.000 0.360 95 S C -2.312 172.314 174.600 0.043 0.000 0.930 95 S CA -0.512 57.713 58.200 0.042 0.000 1.317 95 S CB -1.459 61.759 63.200 0.030 0.000 0.920 95 S HN 0.386 nan 8.310 nan 0.000 0.540 96 P HA 0.304 nan 4.420 nan 0.000 0.262 96 P C 0.864 178.184 177.300 0.034 0.000 1.199 96 P CA 0.205 63.336 63.100 0.052 0.000 0.763 96 P CB 0.555 32.299 31.700 0.075 0.000 0.790 97 A N 4.270 127.103 122.820 0.021 0.000 2.019 97 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 97 A C 1.509 179.097 177.584 0.006 0.000 1.164 97 A CA 1.520 53.564 52.037 0.011 0.000 0.644 97 A CB -0.785 18.218 19.000 0.004 0.000 0.805 97 A HN 0.670 nan 8.150 nan 0.000 0.449 98 N N -0.381 118.320 118.700 0.001 0.000 2.235 98 N HA 0.059 4.798 4.740 -0.002 0.000 0.209 98 N C 1.004 176.519 175.510 0.009 0.000 1.122 98 N CA 0.214 53.261 53.050 -0.006 0.000 0.845 98 N CB -0.140 38.327 38.487 -0.034 0.000 1.004 98 N HN 0.286 nan 8.380 nan 0.000 0.499 99 L N 1.312 122.551 121.223 0.026 0.000 2.056 99 L HA -0.038 4.300 4.340 -0.002 0.000 0.207 99 L C 1.279 178.168 176.870 0.033 0.000 1.078 99 L CA 1.907 56.773 54.840 0.042 0.000 0.749 99 L CB -0.623 41.471 42.059 0.058 0.000 0.901 99 L HN -0.037 nan 8.230 nan 0.000 0.433 100 D N -0.871 119.543 120.400 0.024 0.000 2.178 100 D HA -0.209 4.429 4.640 -0.002 0.000 0.202 100 D C 2.004 178.314 176.300 0.017 0.000 0.974 100 D CA 0.969 54.980 54.000 0.019 0.000 0.841 100 D CB -0.088 40.721 40.800 0.014 0.000 0.953 100 D HN 0.513 nan 8.370 nan 0.000 0.478 101 Q N 0.795 120.602 119.800 0.012 0.000 2.050 101 Q HA -0.129 4.209 4.340 -0.002 0.000 0.202 101 Q C 2.378 178.386 176.000 0.014 0.000 0.980 101 Q CA 0.893 56.701 55.803 0.008 0.000 0.840 101 Q CB -0.281 28.457 28.738 -0.000 0.000 0.898 101 Q HN 0.321 nan 8.270 nan 0.000 0.424 102 I N 0.488 121.069 120.570 0.018 0.000 2.286 102 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 102 I C 2.383 178.523 176.117 0.039 0.000 1.115 102 I CA 0.720 62.037 61.300 0.029 0.000 1.392 102 I CB -0.140 37.883 38.000 0.037 0.000 1.065 102 I HN 0.028 nan 8.210 nan 0.000 0.418 103 V N -0.189 119.747 119.914 0.036 0.000 2.515 103 V HA -0.230 3.888 4.120 -0.002 0.000 0.250 103 V C 2.320 178.430 176.094 0.028 0.000 1.058 103 V CA 1.925 64.246 62.300 0.035 0.000 1.064 103 V CB -0.372 31.469 31.823 0.030 0.000 0.675 103 V HN 0.362 nan 8.190 nan 0.000 0.461 104 S N -0.450 115.264 115.700 0.023 0.000 2.496 104 S HA 0.253 4.721 4.470 -0.002 0.000 0.224 104 S C 1.134 175.746 174.600 0.021 0.000 0.996 104 S CA 0.441 58.652 58.200 0.018 0.000 0.927 104 S CB -0.180 63.028 63.200 0.013 0.000 0.774 104 S HN 0.588 nan 8.310 nan 0.000 0.524 105 A N 1.970 124.806 122.820 0.026 0.000 2.466 105 A HA 0.274 4.593 4.320 -0.002 0.000 0.238 105 A C 0.331 177.937 177.584 0.035 0.000 1.074 105 A CA -0.179 51.875 52.037 0.028 0.000 0.774 105 A CB 0.044 19.061 19.000 0.029 0.000 1.015 105 A HN 0.350 nan 8.150 nan 0.000 0.498 106 K N 1.003 121.423 120.400 0.034 0.000 2.412 106 K HA 0.273 4.592 4.320 -0.002 0.000 0.281 106 K C -0.130 176.507 176.600 0.062 0.000 1.027 106 K CA 0.349 56.659 56.287 0.037 0.000 0.989 106 K CB 0.110 32.629 32.500 0.032 0.000 0.935 106 K HN 0.776 nan 8.250 nan 0.000 0.475 107 K N 2.739 123.170 120.400 0.052 0.000 2.615 107 K HA 0.401 4.720 4.320 -0.002 0.000 0.291 107 K C -2.974 173.615 176.600 -0.018 0.000 1.017 107 K CA -1.832 54.494 56.287 0.064 0.000 0.882 107 K CB 0.412 32.977 32.500 0.108 0.000 1.522 107 K HN 0.232 nan 8.250 nan 0.000 0.412 108 P HA 0.029 nan 4.420 nan 0.000 0.267 108 P C 0.064 177.308 177.300 -0.092 0.000 1.200 108 P CA -0.308 62.713 63.100 -0.131 0.000 0.772 108 P CB 0.817 32.358 31.700 -0.266 0.000 0.855 109 K N 2.632 122.997 120.400 -0.059 0.000 2.063 109 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 109 K C 1.624 178.201 176.600 -0.039 0.000 1.048 109 K CA 1.450 57.714 56.287 -0.037 0.000 0.928 109 K CB -0.878 31.606 32.500 -0.026 0.000 0.713 109 K HN 0.355 nan 8.250 nan 0.000 0.442 110 I N 0.134 120.671 120.570 -0.054 0.000 2.315 110 I HA -0.155 4.013 4.170 -0.002 0.000 0.248 110 I C 1.631 177.722 176.117 -0.043 0.000 1.117 110 I CA 1.112 62.386 61.300 -0.042 0.000 1.404 110 I CB -0.274 37.701 38.000 -0.042 0.000 1.071 110 I HN 0.036 nan 8.210 nan 0.000 0.419 111 V N 0.541 120.402 119.914 -0.090 0.000 2.295 111 V HA -0.303 3.815 4.120 -0.002 0.000 0.246 111 V C 2.548 178.640 176.094 -0.004 0.000 1.049 111 V CA 2.084 64.345 62.300 -0.065 0.000 1.024 111 V CB -0.873 30.842 31.823 -0.180 0.000 0.648 111 V HN 0.513 nan 8.190 nan 0.000 0.447 112 Q N 0.383 120.176 119.800 -0.011 0.000 2.096 112 Q HA -0.231 4.107 4.340 -0.002 0.000 0.204 112 Q C 2.106 178.114 176.000 0.013 0.000 0.982 112 Q CA 2.119 57.929 55.803 0.010 0.000 0.850 112 Q CB -0.292 28.449 28.738 0.005 0.000 0.901 112 Q HN 0.691 nan 8.270 nan 0.000 0.422 113 E N -0.440 119.762 120.200 0.004 0.000 2.077 113 E HA -0.194 4.154 4.350 -0.002 0.000 0.193 113 E C 2.180 178.790 176.600 0.017 0.000 0.989 113 E CA 1.066 57.471 56.400 0.007 0.000 0.800 113 E CB -0.057 29.643 29.700 0.001 0.000 0.746 113 E HN 0.307 nan 8.360 nan 0.000 0.452 114 R N 0.206 120.721 120.500 0.025 0.000 2.092 114 R HA -0.105 4.233 4.340 -0.002 0.000 0.231 114 R C 2.417 178.750 176.300 0.054 0.000 1.119 114 R CA 0.531 56.657 56.100 0.042 0.000 0.970 114 R CB -0.225 30.110 30.300 0.059 0.000 0.864 114 R HN 0.104 nan 8.270 nan 0.000 0.440 115 L N 1.683 122.941 121.223 0.058 0.000 2.046 115 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 115 L C 1.652 178.549 176.870 0.044 0.000 1.077 115 L CA 1.868 56.748 54.840 0.068 0.000 0.747 115 L CB -0.368 41.734 42.059 0.071 0.000 0.896 115 L HN 0.124 nan 8.230 nan 0.000 0.432 116 E N -0.727 119.490 120.200 0.029 0.000 2.110 116 E HA -0.259 4.089 4.350 -0.002 0.000 0.193 116 E C 2.104 178.705 176.600 0.002 0.000 0.988 116 E CA 1.251 57.659 56.400 0.013 0.000 0.804 116 E CB 0.010 29.715 29.700 0.010 0.000 0.745 116 E HN 0.376 nan 8.360 nan 0.000 0.458 117 K N 0.193 120.598 120.400 0.009 0.000 2.062 117 K HA -0.118 4.201 4.320 -0.002 0.000 0.205 117 K C 2.187 178.781 176.600 -0.010 0.000 1.051 117 K CA 1.047 57.334 56.287 0.001 0.000 0.941 117 K CB -0.280 32.226 32.500 0.010 0.000 0.719 117 K HN 0.121 nan 8.250 nan 0.000 0.440 118 V N -0.698 119.223 119.914 0.011 0.000 2.407 118 V HA -0.185 3.934 4.120 -0.002 0.000 0.248 118 V C 1.840 177.871 176.094 -0.106 0.000 1.055 118 V CA 1.540 63.839 62.300 -0.001 0.000 1.049 118 V CB -0.622 31.255 31.823 0.089 0.000 0.662 118 V HN 0.188 nan 8.190 nan 0.000 0.455 119 I N 1.014 121.537 120.570 -0.078 0.000 2.252 119 I HA -0.102 4.067 4.170 -0.002 0.000 0.245 119 I C 2.868 178.899 176.117 -0.145 0.000 1.102 119 I CA 1.647 62.867 61.300 -0.134 0.000 1.385 119 I CB -1.001 36.970 38.000 -0.048 0.000 1.064 119 I HN 0.449 nan 8.210 nan 0.000 0.414 120 A N 1.242 124.010 122.820 -0.086 0.000 1.838 120 A HA -0.067 4.252 4.320 -0.002 0.000 0.215 120 A C 1.661 179.194 177.584 -0.086 0.000 1.273 120 A CA 1.074 53.067 52.037 -0.072 0.000 0.602 120 A CB -0.974 18.002 19.000 -0.041 0.000 0.934 120 A HN 0.437 nan 8.150 nan 0.000 0.461 121 S N 0.026 115.689 115.700 -0.062 0.000 4.117 121 S HA 0.499 4.968 4.470 -0.002 0.000 0.191 121 S C 0.104 174.660 174.600 -0.073 0.000 1.308 121 S CA 0.338 58.507 58.200 -0.052 0.000 0.906 121 S CB -0.418 62.767 63.200 -0.025 0.000 1.565 121 S HN 1.746 nan 8.310 nan 0.000 0.439 122 A N 0.781 123.524 122.820 -0.128 0.000 2.027 122 A HA 0.322 4.640 4.320 -0.002 0.000 0.230 122 A C -0.218 177.131 177.584 -0.391 0.000 2.881 122 A CA -0.480 51.440 52.037 -0.194 0.000 2.008 122 A CB -0.610 18.293 19.000 -0.162 0.000 0.227 122 A HN 0.543 nan 8.150 nan 0.000 0.868 123 K N 0.000 120.258 120.400 -0.237 0.000 2.780 123 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 123 K CA 0.000 56.153 56.287 -0.223 0.000 0.838 123 K CB 0.000 32.336 32.500 -0.274 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543