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 3ofb_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.605 176.600 0.008 0.000 1.382 9 E CA 0.000 56.406 56.400 0.009 0.000 0.976 9 E CB 0.000 29.704 29.700 0.007 0.000 0.812 10 L N 3.191 124.418 121.223 0.007 0.000 2.407 10 L HA 0.404 4.744 4.340 0.000 0.000 0.261 10 L C -0.655 176.220 176.870 0.008 0.000 1.108 10 L CA -0.106 54.737 54.840 0.005 0.000 0.995 10 L CB 0.342 42.402 42.059 0.002 0.000 1.349 10 L HN -0.036 nan 8.230 nan 0.000 0.423 11 Q N 3.437 123.244 119.800 0.011 0.000 2.281 11 Q HA 0.080 4.420 4.340 0.000 0.000 0.267 11 Q C -0.344 175.664 176.000 0.012 0.000 1.053 11 Q CA 0.340 56.151 55.803 0.014 0.000 0.905 11 Q CB 0.869 29.618 28.738 0.018 0.000 1.195 11 Q HN 0.563 nan 8.270 nan 0.000 0.398 12 E N 2.778 122.984 120.200 0.011 0.000 3.132 12 E HA 0.123 4.473 4.350 0.000 0.000 0.241 12 E C -1.067 175.539 176.600 0.009 0.000 1.196 12 E CA -0.389 56.016 56.400 0.008 0.000 0.869 12 E CB 0.526 30.227 29.700 0.002 0.000 1.387 12 E HN 0.057 nan 8.360 nan 0.000 0.393 13 K N 2.897 123.307 120.400 0.016 0.000 2.213 13 K HA 0.283 4.604 4.320 0.000 0.000 0.270 13 K C -0.837 175.774 176.600 0.018 0.000 1.002 13 K CA -0.971 55.325 56.287 0.016 0.000 0.868 13 K CB 1.074 33.585 32.500 0.019 0.000 1.093 13 K HN 0.444 nan 8.250 nan 0.000 0.454 14 L N 5.789 127.019 121.223 0.011 0.000 2.305 14 L HA 0.307 4.647 4.340 0.000 0.000 0.281 14 L C 0.719 177.599 176.870 0.016 0.000 1.085 14 L CA 0.520 55.366 54.840 0.010 0.000 0.813 14 L CB 0.505 42.563 42.059 -0.001 0.000 1.157 14 L HN 0.747 nan 8.230 nan 0.000 0.436 15 I N 3.577 124.161 120.570 0.024 0.000 2.729 15 I HA 0.398 4.568 4.170 0.000 0.000 0.256 15 I C 0.725 176.857 176.117 0.026 0.000 1.115 15 I CA 0.647 61.963 61.300 0.027 0.000 1.446 15 I CB 0.109 38.132 38.000 0.038 0.000 1.176 15 I HN 0.763 nan 8.210 nan 0.000 0.446 16 A N 0.009 122.845 122.820 0.027 0.000 2.566 16 A HA 0.625 4.945 4.320 0.000 0.000 0.290 16 A C -1.631 175.967 177.584 0.023 0.000 1.071 16 A CA -0.363 51.692 52.037 0.030 0.000 0.658 16 A CB 1.923 20.949 19.000 0.043 0.000 1.285 16 A HN -0.096 nan 8.150 nan 0.000 0.427 17 V N 2.510 122.448 119.914 0.039 0.000 2.707 17 V HA 0.518 4.638 4.120 0.000 0.000 0.271 17 V C -1.654 174.504 176.094 0.107 0.000 1.013 17 V CA -0.524 61.810 62.300 0.056 0.000 0.908 17 V CB 1.012 32.860 31.823 0.042 0.000 1.051 17 V HN 1.273 nan 8.190 nan 0.000 0.476 18 N N 4.726 123.491 118.700 0.108 0.000 2.502 18 N HA 0.540 5.280 4.740 0.000 0.000 0.280 18 N C -0.498 175.070 175.510 0.098 0.000 1.223 18 N CA -0.924 52.192 53.050 0.110 0.000 0.966 18 N CB 1.084 39.614 38.487 0.071 0.000 1.203 18 N HN 0.699 nan 8.380 nan 0.000 0.565 19 R N 0.763 121.259 120.500 -0.006 0.000 2.320 19 R HA 0.403 4.743 4.340 0.000 0.000 0.319 19 R C -0.291 175.878 176.300 -0.218 0.000 0.969 19 R CA -0.662 55.274 56.100 -0.273 0.000 0.857 19 R CB 0.398 30.437 30.300 -0.436 0.000 1.160 19 R HN 0.589 nan 8.270 nan 0.000 0.491 20 V N 1.055 120.854 119.914 -0.191 0.000 3.610 20 V HA 0.676 4.796 4.120 0.000 0.000 0.285 20 V C -0.283 175.729 176.094 -0.136 0.000 1.012 20 V CA -0.407 61.829 62.300 -0.106 0.000 0.975 20 V CB 1.614 33.417 31.823 -0.033 0.000 1.247 20 V HN 0.704 nan 8.190 nan 0.000 0.424 21 S N 0.237 115.882 115.700 -0.092 0.000 2.543 21 S HA 0.568 5.038 4.470 0.000 0.000 0.271 21 S C -1.107 173.451 174.600 -0.070 0.000 1.148 21 S CA -0.754 57.382 58.200 -0.108 0.000 0.914 21 S CB 1.404 64.531 63.200 -0.122 0.000 1.096 21 S HN 1.230 nan 8.310 nan 0.000 0.471 22 K N 3.273 123.630 120.400 -0.071 0.000 2.613 22 K HA 0.498 4.818 4.320 0.000 0.000 0.248 22 K C -1.047 175.520 176.600 -0.055 0.000 0.959 22 K CA -0.397 55.863 56.287 -0.044 0.000 0.855 22 K CB 1.310 33.799 32.500 -0.017 0.000 1.143 22 K HN 0.626 nan 8.250 nan 0.000 0.437 23 T N 2.655 117.179 114.554 -0.051 0.000 2.889 23 T HA 0.419 4.769 4.350 0.000 0.000 0.291 23 T C -0.021 174.659 174.700 -0.033 0.000 0.995 23 T CA -0.627 61.441 62.100 -0.054 0.000 1.092 23 T CB 1.325 70.162 68.868 -0.051 0.000 0.954 23 T HN 0.510 nan 8.240 nan 0.000 0.506 24 V N 1.030 120.925 119.914 -0.031 0.000 3.156 24 V HA 0.567 4.687 4.120 0.000 0.000 0.310 24 V C 1.270 177.356 176.094 -0.014 0.000 1.234 24 V CA -1.143 61.147 62.300 -0.015 0.000 1.065 24 V CB 1.864 33.684 31.823 -0.004 0.000 1.088 24 V HN 0.796 nan 8.190 nan 0.000 0.451 25 K N 0.501 120.897 120.400 -0.006 0.000 2.160 25 K HA -0.015 4.305 4.320 0.000 0.000 0.206 25 K C 1.519 178.116 176.600 -0.004 0.000 1.047 25 K CA 2.438 58.722 56.287 -0.004 0.000 0.930 25 K CB -0.797 31.703 32.500 0.000 0.000 0.720 25 K HN 1.033 nan 8.250 nan 0.000 0.450 26 G N -0.075 108.725 108.800 -0.001 0.000 2.551 26 G HA2 0.361 4.321 3.960 0.000 0.000 0.216 26 G HA3 0.361 4.321 3.960 0.000 0.000 0.216 26 G C 0.558 175.453 174.900 -0.008 0.000 1.137 26 G CA 0.252 45.354 45.100 0.003 0.000 0.798 26 G HN 0.731 nan 8.290 nan 0.000 0.536 27 G N -0.825 107.960 108.800 -0.025 0.000 2.373 27 G HA2 0.203 4.163 3.960 0.000 0.000 0.250 27 G HA3 0.203 4.163 3.960 0.000 0.000 0.250 27 G C -0.942 173.906 174.900 -0.088 0.000 1.304 27 G CA -0.474 44.596 45.100 -0.051 0.000 0.948 27 G HN 0.352 nan 8.290 nan 0.000 0.474 28 R N -0.169 120.244 120.500 -0.146 0.000 2.615 28 R HA 0.650 4.990 4.340 0.000 0.000 0.270 28 R C 0.315 176.418 176.300 -0.328 0.000 1.081 28 R CA -0.339 55.630 56.100 -0.218 0.000 1.154 28 R CB 0.614 30.760 30.300 -0.257 0.000 1.063 28 R HN 0.511 nan 8.270 nan 0.000 0.519 29 I N 0.474 120.855 120.570 -0.315 0.000 4.990 29 I HA 0.269 4.439 4.170 0.000 0.000 0.182 29 I C 0.007 175.715 176.117 -0.682 0.000 1.490 29 I CA -0.266 60.856 61.300 -0.297 0.000 1.387 29 I CB 0.468 38.447 38.000 -0.035 0.000 1.621 29 I HN 0.661 nan 8.210 nan 0.000 0.644 30 F N -0.530 119.382 119.950 -0.064 0.000 1.918 30 F HA 0.191 4.718 4.527 0.000 0.000 0.223 30 F C 0.126 175.781 175.800 -0.242 0.000 1.269 30 F CA 0.474 58.397 58.000 -0.128 0.000 1.256 30 F CB -0.678 38.307 39.000 -0.026 0.000 1.985 30 F HN 0.348 nan 8.300 nan 0.000 0.131 31 S N 1.076 116.845 115.700 0.115 0.000 3.441 31 S HA -0.198 4.272 4.470 0.000 0.000 0.856 31 S C -0.977 173.486 174.600 -0.228 0.000 1.189 31 S CA -0.344 57.882 58.200 0.044 0.000 0.923 31 S CB -1.864 61.364 63.200 0.047 0.000 0.627 31 S HN 0.305 nan 8.310 nan 0.000 0.276 32 F N 0.310 120.293 119.950 0.055 0.000 2.611 32 F HA 0.820 5.347 4.527 0.000 0.000 0.324 32 F C 0.748 176.546 175.800 -0.003 0.000 1.061 32 F CA -0.366 57.652 58.000 0.030 0.000 0.954 32 F CB 2.632 41.642 39.000 0.016 0.000 1.301 32 F HN 0.830 nan 8.300 nan 0.000 0.482 33 T N 1.205 115.853 114.554 0.156 0.000 3.011 33 T HA 0.728 5.079 4.350 0.000 0.000 0.303 33 T C -1.554 173.070 174.700 -0.127 0.000 0.997 33 T CA -0.440 61.644 62.100 -0.026 0.000 1.007 33 T CB 0.734 69.613 68.868 0.018 0.000 1.017 33 T HN 0.828 nan 8.240 nan 0.000 0.443 34 A N 5.643 128.310 122.820 -0.255 0.000 2.287 34 A HA 0.731 5.051 4.320 0.000 0.000 0.317 34 A C -0.637 176.774 177.584 -0.289 0.000 1.220 34 A CA -0.739 51.181 52.037 -0.196 0.000 0.835 34 A CB 0.753 19.685 19.000 -0.114 0.000 1.180 34 A HN 0.779 nan 8.150 nan 0.000 0.500 35 L N 4.214 125.358 121.223 -0.132 0.000 2.287 35 L HA 0.726 5.066 4.340 0.000 0.000 0.287 35 L C -0.139 176.762 176.870 0.051 0.000 1.022 35 L CA 0.291 55.133 54.840 0.002 0.000 0.814 35 L CB 1.085 43.221 42.059 0.128 0.000 1.217 35 L HN 0.972 nan 8.230 nan 0.000 0.420 36 T N 2.326 116.933 114.554 0.089 0.000 2.864 36 T HA 0.767 5.118 4.350 0.000 0.000 0.299 36 T C -0.751 174.024 174.700 0.124 0.000 1.166 36 T CA -0.589 61.555 62.100 0.074 0.000 1.007 36 T CB 2.148 71.028 68.868 0.020 0.000 1.219 36 T HN 0.270 nan 8.240 nan 0.000 0.506 37 V N 0.807 120.775 119.914 0.091 0.000 3.126 37 V HA 0.786 4.906 4.120 0.000 0.000 0.314 37 V C 0.092 176.220 176.094 0.057 0.000 1.138 37 V CA -0.662 61.702 62.300 0.106 0.000 1.034 37 V CB 1.672 33.552 31.823 0.094 0.000 1.075 37 V HN 0.993 nan 8.190 nan 0.000 0.442 38 V N -0.542 119.405 119.914 0.054 0.000 6.580 38 V HA 0.955 5.076 4.120 0.000 0.000 0.148 38 V C 0.552 176.661 176.094 0.026 0.000 1.377 38 V CA 0.272 62.589 62.300 0.029 0.000 1.053 38 V CB 0.438 32.270 31.823 0.015 0.000 2.181 38 V HN 1.598 nan 8.190 nan 0.000 0.312 39 G N 1.455 110.268 108.800 0.021 0.000 2.719 39 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 39 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 39 G C -0.239 174.668 174.900 0.011 0.000 1.201 39 G CA 0.230 45.339 45.100 0.015 0.000 0.768 39 G HN 0.765 nan 8.290 nan 0.000 0.629 40 D N 0.167 120.572 120.400 0.008 0.000 2.232 40 D HA 0.362 5.002 4.640 0.000 0.000 0.220 40 D C 1.868 178.175 176.300 0.011 0.000 0.982 40 D CA 1.716 55.721 54.000 0.009 0.000 0.892 40 D CB -0.378 40.426 40.800 0.007 0.000 1.040 40 D HN 2.144 nan 8.370 nan 0.000 0.463 41 G N -0.361 108.443 108.800 0.007 0.000 2.559 41 G HA2 -0.178 3.782 3.960 0.000 0.000 0.202 41 G HA3 -0.178 3.782 3.960 0.000 0.000 0.202 41 G C 0.820 175.723 174.900 0.005 0.000 0.992 41 G CA 0.112 45.218 45.100 0.010 0.000 0.764 41 G HN 0.215 nan 8.290 nan 0.000 0.525 42 N N 0.384 119.085 118.700 0.002 0.000 2.454 42 N HA 0.363 5.103 4.740 0.000 0.000 0.177 42 N C 1.478 176.984 175.510 -0.007 0.000 1.049 42 N CA 1.542 54.593 53.050 0.001 0.000 0.887 42 N CB 0.678 39.168 38.487 0.006 0.000 1.095 42 N HN 1.044 nan 8.380 nan 0.000 0.446 43 G N 0.060 108.855 108.800 -0.009 0.000 3.829 43 G HA2 0.061 4.021 3.960 0.000 0.000 0.226 43 G HA3 0.061 4.021 3.960 0.000 0.000 0.226 43 G C -0.511 174.387 174.900 -0.004 0.000 1.243 43 G CA -0.620 44.473 45.100 -0.011 0.000 1.211 43 G HN 0.029 nan 8.290 nan 0.000 0.641 44 R N -0.725 119.774 120.500 -0.002 0.000 2.626 44 R HA 0.772 5.112 4.340 0.000 0.000 0.274 44 R C -1.739 174.566 176.300 0.009 0.000 1.031 44 R CA -0.790 55.313 56.100 0.005 0.000 0.898 44 R CB 3.036 33.340 30.300 0.007 0.000 1.222 44 R HN 0.433 nan 8.270 nan 0.000 0.455 45 V N 0.692 120.617 119.914 0.018 0.000 3.147 45 V HA 0.902 5.022 4.120 0.000 0.000 0.299 45 V C -1.477 174.649 176.094 0.053 0.000 1.302 45 V CA -0.249 62.070 62.300 0.030 0.000 1.015 45 V CB 2.304 34.142 31.823 0.026 0.000 1.086 45 V HN 0.884 nan 8.190 nan 0.000 0.437 46 G N 3.528 112.368 108.800 0.068 0.000 2.696 46 G HA2 0.788 4.749 3.960 0.000 0.000 0.295 46 G HA3 0.788 4.749 3.960 0.000 0.000 0.295 46 G C -1.551 173.437 174.900 0.147 0.000 1.398 46 G CA -0.321 44.835 45.100 0.093 0.000 0.920 46 G HN 1.511 nan 8.290 nan 0.000 0.492 47 F N -0.308 119.643 119.950 0.001 0.000 2.639 47 F HA 0.938 5.465 4.527 0.000 0.000 0.339 47 F C 0.039 175.851 175.800 0.021 0.000 1.071 47 F CA -1.559 56.446 58.000 0.008 0.000 0.994 47 F CB 2.195 41.199 39.000 0.006 0.000 1.341 47 F HN 0.862 nan 8.300 nan 0.000 0.498 48 G N 1.025 109.635 108.800 -0.317 0.000 2.413 48 G HA2 0.350 4.310 3.960 0.000 0.000 0.285 48 G HA3 0.350 4.310 3.960 0.000 0.000 0.285 48 G C -2.561 172.313 174.900 -0.043 0.000 1.337 48 G CA -0.662 44.192 45.100 -0.410 0.000 1.324 48 G HN 0.882 nan 8.290 nan 0.000 0.611 49 Y N 2.004 122.247 120.300 -0.095 0.000 2.359 49 Y HA 0.538 5.088 4.550 0.000 0.000 0.330 49 Y C 0.785 176.683 175.900 -0.002 0.000 1.143 49 Y CA 1.122 59.254 58.100 0.053 0.000 1.318 49 Y CB 1.445 39.975 38.460 0.117 0.000 1.234 49 Y HN 0.664 nan 8.280 nan 0.000 0.522 50 G N 4.680 113.284 108.800 -0.326 0.000 2.680 50 G HA2 0.596 4.556 3.960 0.000 0.000 0.290 50 G HA3 0.596 4.556 3.960 0.000 0.000 0.290 50 G C -2.018 172.732 174.900 -0.250 0.000 1.355 50 G CA -1.048 43.947 45.100 -0.176 0.000 0.903 50 G HN 0.619 nan 8.290 nan 0.000 0.474 51 K N -0.664 119.694 120.400 -0.070 0.000 2.583 51 K HA 0.628 4.948 4.320 0.000 0.000 0.260 51 K C -1.513 175.110 176.600 0.038 0.000 0.931 51 K CA -0.268 56.012 56.287 -0.011 0.000 0.849 51 K CB 1.659 34.200 32.500 0.068 0.000 1.347 51 K HN 1.620 nan 8.250 nan 0.000 0.425 52 A N 2.739 125.600 122.820 0.069 0.000 2.467 52 A HA 0.450 4.770 4.320 0.000 0.000 0.301 52 A C -0.607 177.062 177.584 0.141 0.000 1.126 52 A CA -0.744 51.341 52.037 0.080 0.000 0.632 52 A CB 1.046 20.072 19.000 0.042 0.000 1.331 52 A HN 0.775 nan 8.150 nan 0.000 0.482 53 R N 0.254 120.827 120.500 0.122 0.000 2.313 53 R HA 0.108 4.448 4.340 0.000 0.000 0.199 53 R C -0.150 176.262 176.300 0.187 0.000 0.958 53 R CA 1.297 57.501 56.100 0.172 0.000 1.047 53 R CB 0.069 30.427 30.300 0.098 0.000 0.955 53 R HN 0.722 nan 8.270 nan 0.000 0.481 54 E N -1.154 119.096 120.200 0.083 0.000 2.321 54 E HA 0.113 4.463 4.350 0.000 0.000 0.278 54 E C 0.346 176.847 176.600 -0.164 0.000 0.902 54 E CA -0.593 55.758 56.400 -0.080 0.000 0.758 54 E CB 1.713 31.363 29.700 -0.084 0.000 1.213 54 E HN -0.243 nan 8.360 nan 0.000 0.426 55 V N 1.633 121.306 119.914 -0.402 0.000 2.317 55 V HA -0.212 3.908 4.120 0.000 0.000 0.251 55 V C -0.702 175.299 176.094 -0.155 0.000 1.065 55 V CA 2.302 64.407 62.300 -0.326 0.000 1.049 55 V CB -1.759 29.813 31.823 -0.417 0.000 0.651 55 V HN 0.712 nan 8.190 nan 0.000 0.450 56 P HA -0.196 nan 4.420 nan 0.000 0.208 56 P C 1.820 179.082 177.300 -0.063 0.000 1.200 56 P CA 2.394 65.442 63.100 -0.087 0.000 0.924 56 P CB -0.286 31.366 31.700 -0.080 0.000 0.774 57 A N 0.779 123.567 122.820 -0.053 0.000 1.929 57 A HA -0.294 4.026 4.320 0.000 0.000 0.221 57 A C 2.518 180.084 177.584 -0.030 0.000 1.211 57 A CA 3.386 55.403 52.037 -0.034 0.000 0.657 57 A CB -1.784 17.202 19.000 -0.022 0.000 0.827 57 A HN 0.315 nan 8.150 nan 0.000 0.462 58 A N -0.214 122.589 122.820 -0.028 0.000 1.852 58 A HA -0.207 4.113 4.320 0.000 0.000 0.217 58 A C 2.233 179.785 177.584 -0.054 0.000 1.215 58 A CA 2.059 54.079 52.037 -0.028 0.000 0.641 58 A CB -0.917 18.080 19.000 -0.005 0.000 0.838 58 A HN 1.159 nan 8.150 nan 0.000 0.450 59 I N -1.018 119.518 120.570 -0.058 0.000 2.335 59 I HA -0.300 3.870 4.170 0.000 0.000 0.251 59 I C 2.407 178.495 176.117 -0.048 0.000 1.129 59 I CA 2.496 63.761 61.300 -0.058 0.000 1.402 59 I CB -0.208 37.761 38.000 -0.051 0.000 1.069 59 I HN 0.505 nan 8.210 nan 0.000 0.424 60 Q N 1.707 121.482 119.800 -0.043 0.000 1.956 60 Q HA -0.292 4.048 4.340 0.000 0.000 0.208 60 Q C 2.109 178.088 176.000 -0.036 0.000 0.998 60 Q CA 2.436 58.218 55.803 -0.036 0.000 0.855 60 Q CB -0.404 28.315 28.738 -0.032 0.000 0.928 60 Q HN 0.496 nan 8.270 nan 0.000 0.418 61 K N -0.182 120.197 120.400 -0.035 0.000 2.077 61 K HA -0.237 4.083 4.320 0.000 0.000 0.213 61 K C 2.061 178.634 176.600 -0.046 0.000 1.051 61 K CA 1.471 57.738 56.287 -0.034 0.000 0.929 61 K CB -0.506 31.978 32.500 -0.026 0.000 0.715 61 K HN 0.358 nan 8.250 nan 0.000 0.451 62 A N 1.369 124.153 122.820 -0.061 0.000 1.883 62 A HA -0.207 4.113 4.320 0.000 0.000 0.217 62 A C 2.153 179.702 177.584 -0.057 0.000 1.186 62 A CA 1.639 53.634 52.037 -0.071 0.000 0.624 62 A CB -0.365 18.582 19.000 -0.087 0.000 0.822 62 A HN 0.134 nan 8.150 nan 0.000 0.444 63 M N -0.574 119.000 119.600 -0.044 0.000 2.065 63 M HA -0.112 4.368 4.480 0.000 0.000 0.259 63 M C 2.030 178.306 176.300 -0.041 0.000 1.071 63 M CA 1.444 56.723 55.300 -0.035 0.000 1.109 63 M CB -1.608 30.976 32.600 -0.027 0.000 1.313 63 M HN 0.404 nan 8.290 nan 0.000 0.408 64 E N 0.382 120.558 120.200 -0.039 0.000 2.086 64 E HA -0.253 4.097 4.350 0.000 0.000 0.205 64 E C 2.063 178.635 176.600 -0.048 0.000 1.027 64 E CA 1.649 58.027 56.400 -0.037 0.000 0.830 64 E CB -0.298 29.384 29.700 -0.030 0.000 0.751 64 E HN 0.213 nan 8.360 nan 0.000 0.456 65 K N 0.428 120.791 120.400 -0.062 0.000 2.103 65 K HA 0.032 4.352 4.320 0.000 0.000 0.204 65 K C 1.833 178.359 176.600 -0.123 0.000 1.052 65 K CA 1.340 57.576 56.287 -0.084 0.000 0.945 65 K CB -0.580 31.867 32.500 -0.088 0.000 0.722 65 K HN 0.090 nan 8.250 nan 0.000 0.443 66 A N 0.554 123.293 122.820 -0.134 0.000 1.902 66 A HA -0.161 4.159 4.320 0.000 0.000 0.217 66 A C 2.175 179.711 177.584 -0.080 0.000 1.181 66 A CA 1.828 53.777 52.037 -0.147 0.000 0.623 66 A CB -0.563 18.377 19.000 -0.099 0.000 0.818 66 A HN 0.322 nan 8.150 nan 0.000 0.443 67 R N 0.116 120.584 120.500 -0.053 0.000 2.134 67 R HA -0.179 4.161 4.340 0.000 0.000 0.248 67 R C 1.790 178.070 176.300 -0.034 0.000 1.143 67 R CA 1.931 58.011 56.100 -0.033 0.000 0.957 67 R CB -0.364 29.919 30.300 -0.028 0.000 0.867 67 R HN 0.669 nan 8.270 nan 0.000 0.441 68 R N 0.991 121.464 120.500 -0.045 0.000 2.234 68 R HA 0.004 4.344 4.340 0.000 0.000 0.102 68 R C 0.057 176.331 176.300 -0.043 0.000 0.560 68 R CA 0.154 56.230 56.100 -0.040 0.000 1.847 68 R CB -0.691 29.582 30.300 -0.045 0.000 0.534 68 R HN 0.407 nan 8.270 nan 0.000 0.684 69 N N 1.620 120.294 118.700 -0.043 0.000 2.984 69 N HA -0.214 4.527 4.740 0.000 0.000 0.307 69 N C -0.870 174.632 175.510 -0.014 0.000 1.085 69 N CA 1.024 54.055 53.050 -0.032 0.000 0.820 69 N CB -0.347 38.105 38.487 -0.058 0.000 0.977 69 N HN 0.312 nan 8.380 nan 0.000 0.615 70 M N 2.101 121.702 119.600 0.001 0.000 2.149 70 M HA 0.349 4.829 4.480 0.000 0.000 0.342 70 M C 0.350 176.664 176.300 0.023 0.000 1.068 70 M CA -1.041 54.267 55.300 0.015 0.000 0.991 70 M CB 1.307 33.912 32.600 0.008 0.000 1.596 70 M HN 0.297 nan 8.290 nan 0.000 0.439 71 I N 3.621 124.213 120.570 0.036 0.000 2.713 71 I HA 0.226 4.396 4.170 0.000 0.000 0.300 71 I C 0.225 176.356 176.117 0.022 0.000 1.009 71 I CA 0.063 61.383 61.300 0.033 0.000 1.305 71 I CB 0.681 38.707 38.000 0.044 0.000 1.430 71 I HN 0.559 nan 8.210 nan 0.000 0.546 72 N N 4.717 123.428 118.700 0.019 0.000 2.444 72 N HA 0.363 5.103 4.740 0.000 0.000 0.262 72 N C -1.571 173.945 175.510 0.011 0.000 0.974 72 N CA -0.287 52.771 53.050 0.013 0.000 0.933 72 N CB 1.135 39.629 38.487 0.012 0.000 1.137 72 N HN 0.262 nan 8.380 nan 0.000 0.498 73 V N 2.501 122.418 119.914 0.005 0.000 2.398 73 V HA 0.577 4.697 4.120 0.000 0.000 0.286 73 V C 0.918 177.011 176.094 -0.000 0.000 1.026 73 V CA -1.152 61.148 62.300 0.000 0.000 0.868 73 V CB 0.880 32.697 31.823 -0.011 0.000 0.982 73 V HN 0.764 nan 8.190 nan 0.000 0.443 74 A N 5.468 128.291 122.820 0.006 0.000 2.433 74 A HA 0.646 4.966 4.320 0.000 0.000 0.250 74 A C -0.341 177.243 177.584 0.001 0.000 1.113 74 A CA 0.135 52.178 52.037 0.009 0.000 0.794 74 A CB 0.291 19.305 19.000 0.023 0.000 1.067 74 A HN 0.873 nan 8.150 nan 0.000 0.510 75 L N 0.381 121.606 121.223 0.004 0.000 3.729 75 L HA 0.234 4.574 4.340 0.000 0.000 0.263 75 L C -1.493 175.379 176.870 0.003 0.000 0.992 75 L CA -0.133 54.704 54.840 -0.005 0.000 1.118 75 L CB 0.698 42.749 42.059 -0.014 0.000 1.885 75 L HN 1.051 nan 8.230 nan 0.000 0.531 76 N N 3.473 122.176 118.700 0.004 0.000 2.249 76 N HA 0.463 5.204 4.740 0.000 0.000 0.296 76 N C 0.468 175.982 175.510 0.007 0.000 1.051 76 N CA -0.524 52.532 53.050 0.009 0.000 0.815 76 N CB 1.587 40.084 38.487 0.016 0.000 1.487 76 N HN 0.685 nan 8.380 nan 0.000 0.475 77 N N 1.097 119.803 118.700 0.010 0.000 2.972 77 N HA -0.175 4.565 4.740 0.000 0.000 0.225 77 N C 0.546 176.066 175.510 0.017 0.000 0.883 77 N CA 1.790 54.848 53.050 0.014 0.000 1.010 77 N CB -1.045 37.450 38.487 0.014 0.000 1.052 77 N HN 1.033 nan 8.380 nan 0.000 0.598 78 G N -1.938 106.868 108.800 0.010 0.000 2.141 78 G HA2 -0.251 3.710 3.960 0.000 0.000 0.242 78 G HA3 -0.251 3.710 3.960 0.000 0.000 0.242 78 G C 0.114 175.006 174.900 -0.014 0.000 0.982 78 G CA 1.411 46.517 45.100 0.009 0.000 0.662 78 G HN 0.821 nan 8.290 nan 0.000 0.527 79 T N -1.082 113.462 114.554 -0.016 0.000 2.905 79 T HA 0.628 4.978 4.350 0.000 0.000 0.283 79 T C 1.300 175.973 174.700 -0.045 0.000 1.031 79 T CA -0.282 61.801 62.100 -0.028 0.000 1.002 79 T CB 1.075 69.937 68.868 -0.010 0.000 1.200 79 T HN 0.155 nan 8.240 nan 0.000 0.560 80 L N 0.962 122.149 121.223 -0.061 0.000 2.492 80 L HA 0.103 4.443 4.340 0.000 0.000 0.223 80 L C 1.397 178.220 176.870 -0.077 0.000 1.132 80 L CA 1.688 56.474 54.840 -0.091 0.000 0.850 80 L CB -0.632 41.347 42.059 -0.132 0.000 0.966 80 L HN 0.994 nan 8.230 nan 0.000 0.454 81 Q N -0.129 119.655 119.800 -0.027 0.000 4.207 81 Q HA -0.284 4.056 4.340 0.000 0.000 0.257 81 Q C -0.012 176.034 176.000 0.077 0.000 2.429 81 Q CA 1.712 57.536 55.803 0.035 0.000 0.579 81 Q CB -0.856 27.929 28.738 0.079 0.000 1.095 81 Q HN 0.768 nan 8.270 nan 0.000 0.560 82 H N 0.205 119.264 119.070 -0.018 0.000 2.717 82 H HA 0.737 5.293 4.556 0.000 0.000 0.366 82 H C -2.724 172.590 175.328 -0.022 0.000 1.132 82 H CA -1.927 54.117 56.048 -0.007 0.000 1.180 82 H CB 1.784 31.550 29.762 0.007 0.000 1.678 82 H HN 0.239 nan 8.280 nan 0.000 0.537 83 P HA -0.012 nan 4.420 nan 0.000 0.264 83 P C -0.585 176.572 177.300 -0.238 0.000 1.179 83 P CA 0.002 63.010 63.100 -0.154 0.000 0.763 83 P CB 1.277 33.063 31.700 0.144 0.000 0.806 84 V N 2.478 122.190 119.914 -0.337 0.000 3.188 84 V HA 0.518 4.638 4.120 0.000 0.000 0.305 84 V C -0.997 175.058 176.094 -0.065 0.000 1.232 84 V CA -0.937 61.257 62.300 -0.177 0.000 1.043 84 V CB 2.762 34.418 31.823 -0.278 0.000 1.068 84 V HN 0.537 nan 8.190 nan 0.000 0.439 85 K N 1.300 121.743 120.400 0.071 0.000 2.371 85 K HA 0.788 5.108 4.320 0.000 0.000 0.251 85 K C -0.527 176.114 176.600 0.068 0.000 0.934 85 K CA -0.216 56.153 56.287 0.137 0.000 0.798 85 K CB 1.967 34.585 32.500 0.196 0.000 1.204 85 K HN 1.010 nan 8.250 nan 0.000 0.427 86 G N 1.103 109.943 108.800 0.066 0.000 2.519 86 G HA2 0.672 4.632 3.960 0.000 0.000 0.307 86 G HA3 0.672 4.632 3.960 0.000 0.000 0.307 86 G C -1.294 173.644 174.900 0.064 0.000 1.266 86 G CA -0.652 44.476 45.100 0.046 0.000 0.970 86 G HN 0.437 nan 8.290 nan 0.000 0.481 87 V N -1.011 118.941 119.914 0.064 0.000 2.932 87 V HA 0.796 4.916 4.120 0.000 0.000 0.307 87 V C -1.170 174.996 176.094 0.121 0.000 1.147 87 V CA -1.025 61.319 62.300 0.073 0.000 0.951 87 V CB 1.944 33.794 31.823 0.046 0.000 1.031 87 V HN 1.128 nan 8.190 nan 0.000 0.426 88 H N 2.715 121.781 119.070 -0.008 0.000 3.184 88 H HA 0.345 4.902 4.556 0.000 0.000 0.317 88 H C 0.521 175.839 175.328 -0.015 0.000 1.065 88 H CA 0.751 56.789 56.048 -0.017 0.000 1.462 88 H CB 2.074 31.814 29.762 -0.036 0.000 2.037 88 H HN 1.483 nan 8.280 nan 0.000 0.431 89 T N 1.825 116.169 114.554 -0.351 0.000 12.930 89 T HA -0.374 3.976 4.350 0.000 0.000 0.400 89 T C 1.732 176.414 174.700 -0.030 0.000 1.463 89 T CA 2.997 64.988 62.100 -0.182 0.000 2.252 89 T CB -1.632 67.133 68.868 -0.172 0.000 2.673 89 T HN 0.895 nan 8.240 nan 0.000 0.523 90 G N 1.606 110.421 108.800 0.026 0.000 2.586 90 G HA2 0.072 4.033 3.960 0.000 0.000 0.218 90 G HA3 0.072 4.033 3.960 0.000 0.000 0.218 90 G C 1.047 175.975 174.900 0.046 0.000 1.216 90 G CA 1.384 46.506 45.100 0.036 0.000 0.786 90 G HN 1.199 nan 8.290 nan 0.000 0.583 91 S N -0.233 115.507 115.700 0.067 0.000 2.585 91 S HA 0.629 5.099 4.470 0.000 0.000 0.277 91 S C -0.227 174.420 174.600 0.078 0.000 1.241 91 S CA -0.679 57.562 58.200 0.069 0.000 1.041 91 S CB 0.736 63.971 63.200 0.058 0.000 0.987 91 S HN 0.377 nan 8.310 nan 0.000 0.512 92 R N 1.477 122.037 120.500 0.100 0.000 2.534 92 R HA 0.641 4.981 4.340 0.000 0.000 0.301 92 R C -1.234 175.176 176.300 0.183 0.000 0.961 92 R CA -0.854 55.316 56.100 0.117 0.000 0.871 92 R CB 1.653 32.009 30.300 0.093 0.000 1.170 92 R HN 0.420 nan 8.270 nan 0.000 0.446 93 V N -0.156 119.861 119.914 0.171 0.000 2.623 93 V HA 0.625 4.746 4.120 0.000 0.000 0.304 93 V C -1.132 175.099 176.094 0.229 0.000 1.054 93 V CA -0.957 61.451 62.300 0.180 0.000 0.882 93 V CB 1.545 33.412 31.823 0.073 0.000 1.002 93 V HN 0.690 nan 8.190 nan 0.000 0.424 94 F N 6.801 126.826 119.950 0.126 0.000 2.469 94 F HA 0.933 5.460 4.527 0.000 0.000 0.332 94 F C -0.303 175.518 175.800 0.035 0.000 1.103 94 F CA -0.926 57.135 58.000 0.101 0.000 0.979 94 F CB 1.972 41.094 39.000 0.203 0.000 1.137 94 F HN 0.737 nan 8.300 nan 0.000 0.463 95 M N 6.088 125.169 119.600 -0.865 0.000 2.378 95 M HA 0.417 4.897 4.480 0.000 0.000 0.289 95 M C -1.619 174.178 176.300 -0.837 0.000 1.136 95 M CA -0.849 54.051 55.300 -0.667 0.000 0.917 95 M CB 2.335 34.744 32.600 -0.319 0.000 1.669 95 M HN 0.501 nan 8.290 nan 0.000 0.461 96 Q N 3.394 122.876 119.800 -0.530 0.000 2.337 96 Q HA 0.522 4.862 4.340 0.000 0.000 0.270 96 Q C -2.721 173.180 176.000 -0.166 0.000 1.043 96 Q CA -1.622 53.978 55.803 -0.338 0.000 0.794 96 Q CB 3.434 32.089 28.738 -0.137 0.000 1.281 96 Q HN 0.388 nan 8.270 nan 0.000 0.446 97 P HA 0.042 nan 4.420 nan 0.000 0.261 97 P C -1.122 176.158 177.300 -0.033 0.000 1.203 97 P CA 0.222 63.278 63.100 -0.074 0.000 0.767 97 P CB 0.378 32.048 31.700 -0.051 0.000 0.785 98 A N 3.670 126.474 122.820 -0.026 0.000 2.306 98 A HA 0.375 4.695 4.320 0.000 0.000 0.314 98 A C 0.573 178.161 177.584 0.005 0.000 1.164 98 A CA -0.515 51.520 52.037 -0.003 0.000 0.822 98 A CB 0.441 19.440 19.000 -0.001 0.000 1.130 98 A HN 0.446 nan 8.150 nan 0.000 0.496 99 S N 1.087 116.794 115.700 0.013 0.000 2.537 99 S HA 0.171 4.642 4.470 0.000 0.000 0.286 99 S C 0.482 175.092 174.600 0.018 0.000 1.299 99 S CA -0.239 57.970 58.200 0.015 0.000 1.067 99 S CB -0.227 62.983 63.200 0.016 0.000 0.864 99 S HN 0.704 nan 8.310 nan 0.000 0.494 100 E N 1.973 122.185 120.200 0.021 0.000 2.556 100 E HA 0.181 4.531 4.350 0.000 0.000 0.273 100 E C 1.533 178.146 176.600 0.021 0.000 1.175 100 E CA 1.491 57.907 56.400 0.027 0.000 1.066 100 E CB -0.172 29.544 29.700 0.027 0.000 1.036 100 E HN 0.900 nan 8.360 nan 0.000 0.471 101 G N -0.185 108.628 108.800 0.022 0.000 2.196 101 G HA2 -0.369 3.591 3.960 0.000 0.000 0.268 101 G HA3 -0.369 3.591 3.960 0.000 0.000 0.268 101 G C 0.962 175.869 174.900 0.012 0.000 0.975 101 G CA 1.704 46.810 45.100 0.011 0.000 0.648 101 G HN 0.747 nan 8.290 nan 0.000 0.538 102 T N -2.762 111.803 114.554 0.018 0.000 2.964 102 T HA 0.516 4.866 4.350 0.000 0.000 0.250 102 T C 1.728 176.440 174.700 0.021 0.000 0.982 102 T CA 1.120 63.229 62.100 0.016 0.000 0.959 102 T CB 0.275 69.152 68.868 0.015 0.000 1.141 102 T HN 1.403 nan 8.240 nan 0.000 0.494 103 G N 1.556 110.375 108.800 0.031 0.000 2.744 103 G HA2 0.409 4.369 3.960 0.000 0.000 0.257 103 G HA3 0.409 4.369 3.960 0.000 0.000 0.257 103 G C 0.506 175.429 174.900 0.039 0.000 1.244 103 G CA 0.152 45.271 45.100 0.031 0.000 0.916 103 G HN 0.925 nan 8.290 nan 0.000 0.564 104 I N -2.035 118.548 120.570 0.023 0.000 5.528 104 I HA -0.184 3.987 4.170 0.000 0.000 0.126 104 I C 0.449 176.569 176.117 0.006 0.000 1.814 104 I CA -0.365 60.946 61.300 0.019 0.000 2.037 104 I CB -1.425 36.610 38.000 0.058 0.000 3.355 104 I HN 0.406 nan 8.210 nan 0.000 0.169 105 I N 2.288 122.857 120.570 -0.001 0.000 2.372 105 I HA 0.402 4.572 4.170 0.000 0.000 0.298 105 I C 0.907 177.014 176.117 -0.016 0.000 1.137 105 I CA 0.845 62.142 61.300 -0.005 0.000 1.314 105 I CB -0.278 37.721 38.000 -0.001 0.000 1.444 105 I HN 0.435 nan 8.210 nan 0.000 0.541 106 A N 4.839 127.648 122.820 -0.018 0.000 2.583 106 A HA 0.855 5.175 4.320 0.000 0.000 0.289 106 A C -0.092 177.478 177.584 -0.024 0.000 1.151 106 A CA -0.327 51.694 52.037 -0.027 0.000 0.695 106 A CB 0.794 19.773 19.000 -0.034 0.000 1.290 106 A HN 0.558 nan 8.150 nan 0.000 0.419 107 G N -0.873 107.909 108.800 -0.029 0.000 2.543 107 G HA2 0.467 4.427 3.960 0.000 0.000 0.267 107 G HA3 0.467 4.427 3.960 0.000 0.000 0.267 107 G C 1.058 175.947 174.900 -0.018 0.000 1.406 107 G CA 0.341 45.426 45.100 -0.025 0.000 1.048 107 G HN 1.454 nan 8.290 nan 0.000 0.548 108 G N -0.004 108.788 108.800 -0.014 0.000 2.701 108 G HA2 0.042 4.002 3.960 0.000 0.000 0.215 108 G HA3 0.042 4.002 3.960 0.000 0.000 0.215 108 G C 1.959 176.855 174.900 -0.007 0.000 1.297 108 G CA 2.414 47.510 45.100 -0.007 0.000 0.807 108 G HN 0.991 nan 8.290 nan 0.000 0.608 109 A N -0.248 122.567 122.820 -0.009 0.000 1.897 109 A HA 0.165 4.485 4.320 0.000 0.000 0.215 109 A C 2.478 180.048 177.584 -0.023 0.000 1.181 109 A CA 1.672 53.702 52.037 -0.012 0.000 0.620 109 A CB -0.379 18.611 19.000 -0.016 0.000 0.821 109 A HN 0.356 nan 8.150 nan 0.000 0.443 110 M N -1.008 118.574 119.600 -0.030 0.000 2.146 110 M HA -0.262 4.218 4.480 0.000 0.000 0.256 110 M C 2.248 178.528 176.300 -0.033 0.000 1.075 110 M CA 2.083 57.360 55.300 -0.038 0.000 1.082 110 M CB -0.578 31.999 32.600 -0.039 0.000 1.355 110 M HN 0.468 nan 8.290 nan 0.000 0.402 111 R N 0.650 121.137 120.500 -0.022 0.000 2.177 111 R HA -0.136 4.204 4.340 0.000 0.000 0.221 111 R C 2.047 178.340 176.300 -0.012 0.000 1.110 111 R CA 2.520 58.611 56.100 -0.015 0.000 0.875 111 R CB -1.270 29.027 30.300 -0.006 0.000 0.810 111 R HN 0.335 nan 8.270 nan 0.000 0.437 112 A N -0.121 122.696 122.820 -0.004 0.000 1.901 112 A HA -0.322 3.998 4.320 0.000 0.000 0.227 112 A C 2.406 179.989 177.584 -0.002 0.000 1.551 112 A CA 3.040 55.080 52.037 0.003 0.000 0.769 112 A CB -1.590 17.417 19.000 0.011 0.000 0.845 112 A HN 0.308 nan 8.150 nan 0.000 0.481 113 V N -0.299 119.611 119.914 -0.006 0.000 2.265 113 V HA -0.395 3.725 4.120 0.000 0.000 0.259 113 V C 2.625 178.704 176.094 -0.025 0.000 1.084 113 V CA 2.656 64.949 62.300 -0.012 0.000 1.076 113 V CB -0.823 30.980 31.823 -0.034 0.000 0.680 113 V HN 0.574 nan 8.190 nan 0.000 0.452 114 L N -0.099 121.101 121.223 -0.039 0.000 1.994 114 L HA -0.178 4.162 4.340 0.000 0.000 0.208 114 L C 2.369 179.201 176.870 -0.065 0.000 1.071 114 L CA 2.106 56.910 54.840 -0.060 0.000 0.745 114 L CB -0.691 41.330 42.059 -0.063 0.000 0.892 114 L HN 0.593 nan 8.230 nan 0.000 0.431 115 E N 0.577 120.759 120.200 -0.029 0.000 2.382 115 E HA -0.054 4.296 4.350 0.000 0.000 0.190 115 E C 0.846 177.454 176.600 0.013 0.000 1.125 115 E CA 0.746 57.147 56.400 0.000 0.000 0.929 115 E CB 0.126 29.850 29.700 0.040 0.000 1.053 115 E HN 0.466 nan 8.360 nan 0.000 0.475 116 V N -5.346 114.562 119.914 -0.011 0.000 3.443 116 V HA 0.450 4.570 4.120 0.000 0.000 0.277 116 V C 1.687 177.775 176.094 -0.009 0.000 1.648 116 V CA 0.190 62.493 62.300 0.004 0.000 1.058 116 V CB 0.356 32.187 31.823 0.014 0.000 0.877 116 V HN 0.201 nan 8.190 nan 0.000 0.417 117 A N 1.126 123.926 122.820 -0.034 0.000 2.030 117 A HA 0.607 4.927 4.320 0.000 0.000 0.215 117 A C 1.744 179.292 177.584 -0.060 0.000 1.164 117 A CA 1.156 53.170 52.037 -0.038 0.000 0.697 117 A CB -0.400 18.573 19.000 -0.044 0.000 0.827 117 A HN 2.078 nan 8.150 nan 0.000 0.457 118 G N -0.930 107.802 108.800 -0.112 0.000 2.905 118 G HA2 0.317 4.277 3.960 0.000 0.000 0.210 118 G HA3 0.317 4.277 3.960 0.000 0.000 0.210 118 G C -0.590 174.127 174.900 -0.305 0.000 0.991 118 G CA -0.263 44.734 45.100 -0.170 0.000 1.210 118 G HN 1.616 nan 8.290 nan 0.000 0.602 119 V N -1.811 117.773 119.914 -0.551 0.000 2.823 119 V HA 0.735 4.855 4.120 0.000 0.000 0.296 119 V C -0.336 175.368 176.094 -0.649 0.000 1.250 119 V CA -1.120 60.876 62.300 -0.507 0.000 0.939 119 V CB 1.260 32.944 31.823 -0.233 0.000 1.062 119 V HN 0.676 nan 8.190 nan 0.000 0.433 120 H N 3.078 122.136 119.070 -0.019 0.000 2.767 120 H HA 0.402 4.958 4.556 0.000 0.000 0.235 120 H C 0.424 175.741 175.328 -0.018 0.000 1.256 120 H CA -0.053 55.985 56.048 -0.017 0.000 0.957 120 H CB 0.416 30.171 29.762 -0.012 0.000 2.117 120 H HN 0.777 nan 8.280 nan 0.000 0.602 121 N N 0.477 119.187 118.700 0.017 0.000 2.588 121 N HA 0.114 4.854 4.740 0.000 0.000 0.298 121 N C -1.078 174.416 175.510 -0.028 0.000 1.718 121 N CA -0.078 52.975 53.050 0.006 0.000 0.888 121 N CB 1.032 39.517 38.487 -0.003 0.000 1.389 121 N HN -0.041 nan 8.380 nan 0.000 0.491 122 V N 1.507 121.404 119.914 -0.029 0.000 2.394 122 V HA 0.453 4.573 4.120 0.000 0.000 0.282 122 V C 0.045 176.115 176.094 -0.041 0.000 1.031 122 V CA -0.512 61.755 62.300 -0.055 0.000 0.881 122 V CB 1.726 33.512 31.823 -0.061 0.000 0.982 122 V HN 0.271 nan 8.190 nan 0.000 0.451 123 L N 4.597 125.785 121.223 -0.058 0.000 2.333 123 L HA 0.923 5.263 4.340 0.000 0.000 0.280 123 L C -0.125 176.702 176.870 -0.072 0.000 1.004 123 L CA -0.406 54.414 54.840 -0.033 0.000 0.820 123 L CB 1.873 43.935 42.059 0.006 0.000 1.247 123 L HN 0.769 nan 8.230 nan 0.000 0.416 124 A N 3.553 126.350 122.820 -0.037 0.000 2.512 124 A HA 0.536 4.856 4.320 0.000 0.000 0.294 124 A C -1.348 176.228 177.584 -0.014 0.000 1.054 124 A CA -0.670 51.339 52.037 -0.047 0.000 0.756 124 A CB 1.631 20.574 19.000 -0.096 0.000 1.293 124 A HN 0.623 nan 8.150 nan 0.000 0.395 125 K N 1.219 121.632 120.400 0.022 0.000 2.166 125 K HA 0.820 5.140 4.320 0.000 0.000 0.245 125 K C -0.308 176.218 176.600 -0.123 0.000 0.967 125 K CA -0.294 55.914 56.287 -0.131 0.000 0.863 125 K CB 1.796 34.087 32.500 -0.349 0.000 1.107 125 K HN 1.141 nan 8.250 nan 0.000 0.436 126 A N 3.553 126.267 122.820 -0.175 0.000 2.842 126 A HA 0.317 4.637 4.320 0.000 0.000 0.339 126 A C -1.201 176.348 177.584 -0.058 0.000 1.177 126 A CA -0.647 51.358 52.037 -0.054 0.000 0.797 126 A CB -0.223 18.763 19.000 -0.023 0.000 1.094 126 A HN 0.649 nan 8.150 nan 0.000 0.474 127 Y N 0.920 121.245 120.300 0.041 0.000 2.379 127 Y HA 0.342 4.892 4.550 0.000 0.000 0.354 127 Y C 1.649 177.562 175.900 0.021 0.000 1.269 127 Y CA 1.478 59.593 58.100 0.026 0.000 1.532 127 Y CB 0.225 38.697 38.460 0.020 0.000 1.371 127 Y HN 1.244 nan 8.280 nan 0.000 0.666 128 G N -0.206 108.708 108.800 0.189 0.000 2.584 128 G HA2 -0.194 3.766 3.960 0.000 0.000 0.229 128 G HA3 -0.194 3.766 3.960 0.000 0.000 0.229 128 G C -0.459 174.482 174.900 0.068 0.000 1.320 128 G CA -0.499 44.664 45.100 0.106 0.000 0.891 128 G HN 1.277 nan 8.290 nan 0.000 0.573 129 S N -0.687 115.044 115.700 0.051 0.000 2.523 129 S HA 0.536 5.006 4.470 0.000 0.000 0.275 129 S C 1.120 175.740 174.600 0.033 0.000 1.281 129 S CA 0.942 59.164 58.200 0.037 0.000 1.050 129 S CB 1.250 64.468 63.200 0.031 0.000 0.937 129 S HN 2.134 nan 8.310 nan 0.000 0.492 130 T N 0.159 114.728 114.554 0.024 0.000 3.287 130 T HA 0.219 4.569 4.350 0.000 0.000 0.253 130 T C 0.271 174.981 174.700 0.016 0.000 0.975 130 T CA -0.633 61.477 62.100 0.016 0.000 0.912 130 T CB -1.173 67.699 68.868 0.007 0.000 1.071 130 T HN 0.783 nan 8.240 nan 0.000 0.578 131 N N 3.182 121.895 118.700 0.022 0.000 2.429 131 N HA 0.048 4.788 4.740 0.000 0.000 0.271 131 N C -1.009 174.514 175.510 0.021 0.000 1.272 131 N CA -1.548 51.517 53.050 0.025 0.000 0.921 131 N CB 1.018 39.522 38.487 0.029 0.000 1.128 131 N HN 0.116 nan 8.380 nan 0.000 0.481 132 P HA -0.276 nan 4.420 nan 0.000 0.214 132 P C 1.573 178.876 177.300 0.004 0.000 1.172 132 P CA 1.543 64.653 63.100 0.016 0.000 0.925 132 P CB -0.316 31.406 31.700 0.036 0.000 0.793 133 I N -3.457 117.142 120.570 0.048 0.000 2.761 133 I HA -0.209 3.961 4.170 0.000 0.000 0.266 133 I C 1.861 177.940 176.117 -0.064 0.000 1.239 133 I CA 1.776 63.111 61.300 0.058 0.000 1.451 133 I CB -0.550 37.541 38.000 0.150 0.000 1.096 133 I HN -0.067 nan 8.210 nan 0.000 0.465 134 N N 0.852 119.520 118.700 -0.054 0.000 2.511 134 N HA 0.009 4.750 4.740 0.000 0.000 0.190 134 N C 1.877 177.326 175.510 -0.101 0.000 1.037 134 N CA 1.096 54.100 53.050 -0.076 0.000 0.895 134 N CB 0.213 38.726 38.487 0.044 0.000 1.149 134 N HN 0.249 nan 8.380 nan 0.000 0.437 135 V N 2.010 121.895 119.914 -0.048 0.000 2.250 135 V HA -0.259 3.861 4.120 0.000 0.000 0.253 135 V C 2.558 178.594 176.094 -0.097 0.000 1.065 135 V CA 2.108 64.381 62.300 -0.045 0.000 1.039 135 V CB -0.859 30.949 31.823 -0.024 0.000 0.647 135 V HN 0.210 nan 8.190 nan 0.000 0.446 136 V N 1.970 121.801 119.914 -0.138 0.000 2.220 136 V HA -0.321 3.800 4.120 0.000 0.000 0.246 136 V C 2.752 178.666 176.094 -0.301 0.000 1.049 136 V CA 2.739 64.923 62.300 -0.193 0.000 1.003 136 V CB -0.747 30.957 31.823 -0.197 0.000 0.634 136 V HN 0.734 nan 8.190 nan 0.000 0.444 137 R N 0.929 121.135 120.500 -0.490 0.000 2.159 137 R HA -0.036 4.304 4.340 0.000 0.000 0.237 137 R C 2.277 178.395 176.300 -0.304 0.000 1.131 137 R CA 1.553 57.307 56.100 -0.577 0.000 0.982 137 R CB -1.179 28.628 30.300 -0.821 0.000 0.868 137 R HN 0.572 nan 8.270 nan 0.000 0.453 138 A N 2.072 124.775 122.820 -0.194 0.000 1.865 138 A HA -0.232 4.088 4.320 0.000 0.000 0.217 138 A C 2.508 180.062 177.584 -0.050 0.000 1.191 138 A CA 2.299 54.306 52.037 -0.049 0.000 0.623 138 A CB -1.211 17.790 19.000 0.001 0.000 0.826 138 A HN 0.604 nan 8.150 nan 0.000 0.444 139 T N -1.347 113.162 114.554 -0.076 0.000 2.867 139 T HA -0.052 4.298 4.350 0.000 0.000 0.268 139 T C 1.750 176.408 174.700 -0.070 0.000 1.057 139 T CA 1.457 63.517 62.100 -0.067 0.000 1.136 139 T CB -0.610 68.213 68.868 -0.074 0.000 0.874 139 T HN 0.398 nan 8.240 nan 0.000 0.466 140 I N 1.128 121.641 120.570 -0.095 0.000 2.546 140 I HA -0.047 4.124 4.170 0.000 0.000 0.255 140 I C 2.193 178.289 176.117 -0.035 0.000 1.163 140 I CA 1.126 62.385 61.300 -0.067 0.000 1.457 140 I CB -0.527 37.417 38.000 -0.094 0.000 1.092 140 I HN 0.215 nan 8.210 nan 0.000 0.434 141 D N 1.320 121.698 120.400 -0.036 0.000 2.183 141 D HA -0.061 4.579 4.640 0.000 0.000 0.203 141 D C 2.164 178.467 176.300 0.005 0.000 0.969 141 D CA 1.301 55.303 54.000 0.003 0.000 0.842 141 D CB 0.026 40.844 40.800 0.030 0.000 0.957 141 D HN 0.367 nan 8.370 nan 0.000 0.484 142 G N 0.934 109.727 108.800 -0.011 0.000 2.454 142 G HA2 -0.114 3.846 3.960 0.000 0.000 0.214 142 G HA3 -0.114 3.846 3.960 0.000 0.000 0.214 142 G C 0.960 175.838 174.900 -0.036 0.000 1.217 142 G CA -0.173 44.915 45.100 -0.020 0.000 0.799 142 G HN 0.222 nan 8.290 nan 0.000 0.538 143 L N 1.343 122.536 121.223 -0.049 0.000 2.583 143 L HA 0.141 4.481 4.340 0.000 0.000 0.280 143 L C 1.090 177.949 176.870 -0.019 0.000 1.261 143 L CA 0.320 55.131 54.840 -0.047 0.000 1.164 143 L CB 0.122 42.150 42.059 -0.051 0.000 1.402 143 L HN 0.330 nan 8.230 nan 0.000 0.443 144 E N 0.114 120.310 120.200 -0.006 0.000 1.306 144 E HA -0.091 4.259 4.350 0.000 0.000 0.217 144 E C 0.748 177.364 176.600 0.026 0.000 1.057 144 E CA 0.118 56.525 56.400 0.013 0.000 1.133 144 E CB -0.246 29.464 29.700 0.016 0.000 4.662 144 E HN 0.509 nan 8.360 nan 0.000 0.697 145 N N 1.318 120.036 118.700 0.029 0.000 2.463 145 N HA 0.045 4.785 4.740 0.000 0.000 0.181 145 N C 1.228 176.796 175.510 0.097 0.000 1.078 145 N CA 0.535 53.617 53.050 0.054 0.000 0.902 145 N CB -0.202 38.316 38.487 0.053 0.000 0.970 145 N HN 0.420 nan 8.380 nan 0.000 0.451 146 M N 0.278 119.930 119.600 0.087 0.000 2.219 146 M HA 0.217 4.698 4.480 0.000 0.000 0.353 146 M C -0.649 175.746 176.300 0.159 0.000 1.304 146 M CA 0.170 55.584 55.300 0.190 0.000 1.115 146 M CB 0.567 33.181 32.600 0.024 0.000 1.664 146 M HN -0.203 nan 8.290 nan 0.000 0.459 147 N N 2.676 121.488 118.700 0.185 0.000 2.430 147 N HA 0.227 4.967 4.740 0.000 0.000 0.292 147 N C -1.039 174.510 175.510 0.065 0.000 1.051 147 N CA -0.349 52.743 53.050 0.071 0.000 0.917 147 N CB 1.976 40.467 38.487 0.007 0.000 1.164 147 N HN 0.845 nan 8.380 nan 0.000 0.484 148 S N 1.979 117.703 115.700 0.041 0.000 2.545 148 S HA 0.253 4.723 4.470 0.000 0.000 0.275 148 S C -1.464 173.144 174.600 0.014 0.000 1.299 148 S CA -1.299 56.920 58.200 0.032 0.000 1.048 148 S CB 0.916 64.130 63.200 0.023 0.000 0.938 148 S HN 0.255 nan 8.310 nan 0.000 0.496 149 P HA -0.162 nan 4.420 nan 0.000 0.216 149 P C 1.168 178.467 177.300 -0.001 0.000 1.154 149 P CA 1.270 64.370 63.100 -0.001 0.000 0.865 149 P CB 0.060 31.762 31.700 0.004 0.000 0.789 150 E N -1.219 118.983 120.200 0.004 0.000 2.209 150 E HA -0.197 4.153 4.350 0.000 0.000 0.196 150 E C 1.926 178.527 176.600 0.002 0.000 0.993 150 E CA 1.086 57.488 56.400 0.003 0.000 0.819 150 E CB -0.591 29.112 29.700 0.005 0.000 0.745 150 E HN 0.363 nan 8.360 nan 0.000 0.477 151 M N 0.237 119.838 119.600 0.002 0.000 2.287 151 M HA -0.086 4.394 4.480 0.000 0.000 0.266 151 M C 2.084 178.382 176.300 -0.004 0.000 1.079 151 M CA 0.774 56.075 55.300 0.002 0.000 1.146 151 M CB 0.292 32.896 32.600 0.007 0.000 1.374 151 M HN -0.117 nan 8.290 nan 0.000 0.435 152 V N 0.645 120.553 119.914 -0.011 0.000 2.626 152 V HA -0.174 3.946 4.120 0.000 0.000 0.252 152 V C 2.551 178.637 176.094 -0.014 0.000 1.067 152 V CA 1.647 63.935 62.300 -0.020 0.000 1.081 152 V CB -1.432 30.370 31.823 -0.036 0.000 0.686 152 V HN 0.609 nan 8.190 nan 0.000 0.468 153 A N 0.197 123.011 122.820 -0.010 0.000 1.969 153 A HA -0.019 4.301 4.320 0.000 0.000 0.218 153 A C 2.442 180.023 177.584 -0.005 0.000 1.169 153 A CA 1.652 53.685 52.037 -0.007 0.000 0.635 153 A CB -0.618 18.380 19.000 -0.004 0.000 0.810 153 A HN 0.544 nan 8.150 nan 0.000 0.445 154 A N 0.335 123.153 122.820 -0.003 0.000 1.940 154 A HA -0.147 4.173 4.320 0.000 0.000 0.219 154 A C 1.498 179.081 177.584 -0.003 0.000 1.176 154 A CA 1.404 53.440 52.037 -0.002 0.000 0.631 154 A CB -0.436 18.564 19.000 0.000 0.000 0.814 154 A HN 0.504 nan 8.150 nan 0.000 0.446 155 K N 0.911 121.308 120.400 -0.005 0.000 2.686 155 K HA 0.124 4.444 4.320 0.000 0.000 0.244 155 K C -0.252 176.344 176.600 -0.006 0.000 1.262 155 K CA 0.081 56.364 56.287 -0.006 0.000 1.199 155 K CB -0.020 32.474 32.500 -0.010 0.000 1.428 155 K HN 0.231 nan 8.250 nan 0.000 0.247 156 R N -0.034 120.463 120.500 -0.004 0.000 2.892 156 R HA 0.577 4.917 4.340 0.000 0.000 0.265 156 R C 0.271 176.570 176.300 -0.003 0.000 1.025 156 R CA -0.652 55.446 56.100 -0.004 0.000 0.982 156 R CB 2.063 32.361 30.300 -0.003 0.000 1.185 156 R HN 0.468 nan 8.270 nan 0.000 0.484 157 G N 0.175 108.974 108.800 -0.002 0.000 2.947 157 G HA2 0.577 4.537 3.960 0.000 0.000 0.293 157 G HA3 0.577 4.537 3.960 0.000 0.000 0.293 157 G C -1.195 173.705 174.900 -0.001 0.000 1.243 157 G CA -0.335 44.764 45.100 -0.002 0.000 0.802 157 G HN 0.282 nan 8.290 nan 0.000 0.560 158 K N 0.000 120.399 120.400 -0.001 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 158 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543