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 2wrj_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 K N 2.822 123.148 120.400 -0.123 0.000 2.483 2 K HA 0.679 4.999 4.320 0.000 0.000 0.256 2 K C -0.502 175.625 176.600 -0.789 0.000 0.961 2 K CA -0.220 55.873 56.287 -0.324 0.000 0.873 2 K CB 2.105 34.538 32.500 -0.113 0.000 1.107 2 K HN 0.531 nan 8.250 nan 0.000 0.432 3 T N 1.221 115.225 114.554 -0.916 0.000 2.889 3 T HA 0.455 4.805 4.350 0.000 0.000 0.278 3 T C -0.259 173.559 174.700 -1.470 0.000 0.995 3 T CA -0.310 61.225 62.100 -0.942 0.000 0.966 3 T CB 0.487 69.158 68.868 -0.328 0.000 1.237 3 T HN 0.585 nan 8.240 nan 0.000 0.591 4 Y N -2.108 118.185 120.300 -0.011 0.000 2.730 4 Y HA 0.283 4.833 4.550 0.000 0.000 0.298 4 Y C 0.400 176.290 175.900 -0.015 0.000 0.948 4 Y CA -0.859 57.236 58.100 -0.008 0.000 1.127 4 Y CB -0.870 37.589 38.460 -0.002 0.000 1.437 4 Y HN 0.217 nan 8.280 nan 0.000 0.589 5 V N 6.017 125.997 119.914 0.110 0.000 3.050 5 V HA -0.165 3.955 4.120 0.000 0.000 0.283 5 V C -1.597 174.517 176.094 0.033 0.000 1.384 5 V CA -0.397 61.932 62.300 0.049 0.000 1.419 5 V CB -0.329 31.497 31.823 0.005 0.000 0.820 5 V HN 0.155 nan 8.190 nan 0.000 0.463 6 P HA 0.388 nan 4.420 nan 0.000 0.284 6 P C -0.530 176.776 177.300 0.009 0.000 1.258 6 P CA -0.849 62.263 63.100 0.020 0.000 0.824 6 P CB 1.236 32.948 31.700 0.020 0.000 1.038 7 K N 0.701 121.108 120.400 0.011 0.000 2.138 7 K HA 0.120 4.440 4.320 0.000 0.000 0.251 7 K C 0.583 177.191 176.600 0.013 0.000 1.015 7 K CA -0.462 55.831 56.287 0.009 0.000 0.917 7 K CB 0.150 32.656 32.500 0.010 0.000 1.021 7 K HN 0.396 nan 8.250 nan 0.000 0.485 8 Q N 1.559 121.367 119.800 0.014 0.000 2.740 8 Q HA -0.091 4.249 4.340 0.000 0.000 0.296 8 Q C -0.204 175.814 176.000 0.031 0.000 1.314 8 Q CA -0.204 55.612 55.803 0.022 0.000 1.037 8 Q CB -0.802 27.951 28.738 0.025 0.000 1.370 8 Q HN 0.245 nan 8.270 nan 0.000 0.489 9 V N 1.312 121.246 119.914 0.033 0.000 3.524 9 V HA -0.117 4.003 4.120 0.000 0.000 0.303 9 V C 0.555 176.684 176.094 0.058 0.000 1.130 9 V CA 0.263 62.588 62.300 0.042 0.000 1.225 9 V CB 0.632 32.481 31.823 0.042 0.000 1.056 9 V HN 0.576 nan 8.190 nan 0.000 0.495 10 E N 3.681 123.919 120.200 0.063 0.000 2.174 10 E HA 0.331 4.681 4.350 0.000 0.000 0.282 10 E C -2.345 174.318 176.600 0.106 0.000 0.992 10 E CA -2.450 53.996 56.400 0.076 0.000 0.803 10 E CB 1.046 30.783 29.700 0.062 0.000 1.090 10 E HN 0.481 nan 8.360 nan 0.000 0.396 11 P HA 0.041 nan 4.420 nan 0.000 0.263 11 P C -0.706 176.692 177.300 0.164 0.000 1.276 11 P CA -0.015 63.183 63.100 0.163 0.000 0.986 11 P CB 0.006 31.792 31.700 0.142 0.000 1.105 12 R N 3.551 124.158 120.500 0.179 0.000 2.267 12 R HA 0.193 4.533 4.340 0.000 0.000 0.319 12 R C -0.453 175.995 176.300 0.246 0.000 1.067 12 R CA -0.419 55.815 56.100 0.223 0.000 0.936 12 R CB 0.237 30.635 30.300 0.164 0.000 1.006 12 R HN 0.249 nan 8.270 nan 0.000 0.452 13 W N 3.575 124.904 121.300 0.049 0.000 2.141 13 W HA 0.444 5.104 4.660 0.000 0.000 0.354 13 W C -0.373 176.186 176.519 0.068 0.000 1.297 13 W CA -0.143 57.250 57.345 0.080 0.000 1.380 13 W CB 0.819 30.284 29.460 0.008 0.000 1.168 13 W HN 0.181 nan 8.180 nan 0.000 0.639 14 V N 2.811 122.899 119.914 0.290 0.000 3.077 14 V HA 0.391 4.511 4.120 0.000 0.000 0.299 14 V C -1.285 174.884 176.094 0.126 0.000 1.276 14 V CA -1.183 61.213 62.300 0.159 0.000 0.993 14 V CB 2.131 34.012 31.823 0.097 0.000 1.076 14 V HN 0.371 nan 8.190 nan 0.000 0.434 15 L N 5.075 126.329 121.223 0.052 0.000 2.365 15 L HA 0.807 5.147 4.340 0.000 0.000 0.273 15 L C -1.267 175.591 176.870 -0.021 0.000 1.000 15 L CA -0.508 54.320 54.840 -0.020 0.000 0.819 15 L CB 1.557 43.535 42.059 -0.134 0.000 1.284 15 L HN 0.850 nan 8.230 nan 0.000 0.418 16 I N 3.513 124.071 120.570 -0.021 0.000 2.753 16 I HA 0.361 4.531 4.170 0.000 0.000 0.291 16 I C -2.223 173.895 176.117 0.001 0.000 1.425 16 I CA -0.175 61.120 61.300 -0.009 0.000 1.039 16 I CB 2.457 40.456 38.000 -0.002 0.000 1.349 16 I HN 0.764 nan 8.210 nan 0.000 0.430 17 D N 6.033 126.436 120.400 0.005 0.000 2.351 17 D HA 0.462 5.102 4.640 0.000 0.000 0.235 17 D C -1.088 175.222 176.300 0.017 0.000 1.331 17 D CA -0.127 53.884 54.000 0.018 0.000 0.959 17 D CB 1.595 42.410 40.800 0.025 0.000 1.432 17 D HN 0.615 nan 8.370 nan 0.000 0.544 18 A N 3.936 126.766 122.820 0.017 0.000 3.094 18 A HA 0.305 4.625 4.320 0.000 0.000 0.288 18 A C 1.442 179.038 177.584 0.020 0.000 1.519 18 A CA -0.176 51.870 52.037 0.015 0.000 1.227 18 A CB -0.324 18.683 19.000 0.011 0.000 1.175 18 A HN 0.666 nan 8.150 nan 0.000 0.568 19 E N 0.922 121.136 120.200 0.024 0.000 2.164 19 E HA -0.232 4.118 4.350 0.000 0.000 0.206 19 E C 1.138 177.752 176.600 0.024 0.000 1.032 19 E CA 1.588 58.005 56.400 0.027 0.000 0.832 19 E CB -0.309 29.407 29.700 0.028 0.000 0.742 19 E HN 0.495 nan 8.360 nan 0.000 0.460 20 G N 0.923 109.734 108.800 0.019 0.000 3.782 20 G HA2 0.074 4.035 3.960 0.000 0.000 0.288 20 G HA3 0.074 4.035 3.960 0.000 0.000 0.288 20 G C -0.260 174.649 174.900 0.015 0.000 1.300 20 G CA -0.557 44.553 45.100 0.017 0.000 1.261 20 G HN -0.094 nan 8.290 nan 0.000 0.591 21 K N 0.523 120.933 120.400 0.017 0.000 2.203 21 K HA 0.346 4.666 4.320 0.000 0.000 0.251 21 K C -0.232 176.379 176.600 0.017 0.000 0.944 21 K CA -0.445 55.850 56.287 0.015 0.000 0.829 21 K CB 1.474 33.982 32.500 0.013 0.000 1.125 21 K HN -0.006 nan 8.250 nan 0.000 0.430 22 T N 4.498 119.061 114.554 0.014 0.000 2.825 22 T HA 0.043 4.393 4.350 0.000 0.000 0.270 22 T C 0.694 175.406 174.700 0.020 0.000 0.919 22 T CA -0.095 62.015 62.100 0.016 0.000 1.159 22 T CB -0.869 68.005 68.868 0.011 0.000 0.889 22 T HN 0.467 nan 8.240 nan 0.000 0.565 23 L N 2.151 123.391 121.223 0.029 0.000 2.573 23 L HA 0.351 4.691 4.340 0.000 0.000 0.290 23 L C 1.193 178.083 176.870 0.033 0.000 1.247 23 L CA 0.834 55.696 54.840 0.037 0.000 0.876 23 L CB -0.177 41.914 42.059 0.054 0.000 1.123 23 L HN 0.751 nan 8.230 nan 0.000 0.505 24 G N 3.000 111.819 108.800 0.032 0.000 2.527 24 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 24 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 24 G C 1.227 176.133 174.900 0.011 0.000 1.177 24 G CA 0.272 45.386 45.100 0.024 0.000 0.695 24 G HN 0.671 nan 8.290 nan 0.000 0.517 25 R N 0.485 120.990 120.500 0.009 0.000 2.148 25 R HA 0.138 4.478 4.340 0.000 0.000 0.223 25 R C 2.567 178.866 176.300 -0.002 0.000 1.088 25 R CA 1.911 58.012 56.100 0.002 0.000 0.985 25 R CB -0.308 29.994 30.300 0.003 0.000 0.880 25 R HN 0.848 nan 8.270 nan 0.000 0.451 26 L N -3.732 117.492 121.223 0.002 0.000 2.642 26 L HA 0.481 4.821 4.340 0.000 0.000 0.233 26 L C 1.742 178.610 176.870 -0.004 0.000 1.077 26 L CA 0.973 55.812 54.840 -0.003 0.000 0.879 26 L CB -0.500 41.560 42.059 0.002 0.000 1.151 26 L HN -0.161 nan 8.230 nan 0.000 0.495 27 A N -0.441 122.384 122.820 0.008 0.000 2.209 27 A HA -0.044 4.276 4.320 0.000 0.000 0.212 27 A C 2.231 179.816 177.584 0.002 0.000 1.158 27 A CA 1.587 53.633 52.037 0.015 0.000 0.742 27 A CB -0.974 18.048 19.000 0.036 0.000 0.790 27 A HN 0.515 nan 8.150 nan 0.000 0.472 28 T N -1.111 113.437 114.554 -0.009 0.000 3.035 28 T HA 0.006 4.356 4.350 0.000 0.000 0.259 28 T C 1.863 176.539 174.700 -0.041 0.000 1.078 28 T CA 1.381 63.469 62.100 -0.021 0.000 1.132 28 T CB -0.162 68.694 68.868 -0.021 0.000 0.900 28 T HN 0.572 nan 8.240 nan 0.000 0.480 29 K N 0.683 121.057 120.400 -0.044 0.000 2.005 29 K HA 0.165 4.485 4.320 0.000 0.000 0.206 29 K C 2.164 178.713 176.600 -0.085 0.000 1.044 29 K CA 1.144 57.390 56.287 -0.069 0.000 0.942 29 K CB -0.263 32.201 32.500 -0.061 0.000 0.727 29 K HN 0.301 nan 8.250 nan 0.000 0.439 30 I N 1.846 122.378 120.570 -0.062 0.000 2.229 30 I HA -0.367 3.803 4.170 0.000 0.000 0.250 30 I C 2.584 178.660 176.117 -0.068 0.000 1.096 30 I CA 1.354 62.615 61.300 -0.064 0.000 1.358 30 I CB -0.634 37.344 38.000 -0.036 0.000 1.047 30 I HN 0.213 nan 8.210 nan 0.000 0.422 31 A N 0.688 123.478 122.820 -0.051 0.000 1.858 31 A HA -0.223 4.097 4.320 0.000 0.000 0.216 31 A C 2.380 179.920 177.584 -0.073 0.000 1.190 31 A CA 2.605 54.616 52.037 -0.043 0.000 0.617 31 A CB -1.220 17.762 19.000 -0.030 0.000 0.827 31 A HN 0.409 nan 8.150 nan 0.000 0.443 32 T N 0.198 114.690 114.554 -0.105 0.000 2.803 32 T HA -0.121 4.229 4.350 0.000 0.000 0.269 32 T C 1.633 176.244 174.700 -0.149 0.000 1.052 32 T CA 1.567 63.582 62.100 -0.142 0.000 1.136 32 T CB -0.289 68.489 68.868 -0.150 0.000 0.864 32 T HN 0.207 nan 8.240 nan 0.000 0.467 33 L N 0.306 121.416 121.223 -0.189 0.000 2.131 33 L HA 0.099 4.439 4.340 0.000 0.000 0.206 33 L C 2.222 179.062 176.870 -0.050 0.000 1.087 33 L CA 0.947 55.650 54.840 -0.227 0.000 0.767 33 L CB -0.802 41.111 42.059 -0.244 0.000 0.917 33 L HN 0.204 nan 8.230 nan 0.000 0.441 34 L N -0.208 120.986 121.223 -0.049 0.000 2.083 34 L HA -0.130 4.210 4.340 0.000 0.000 0.209 34 L C 1.103 178.003 176.870 0.049 0.000 1.083 34 L CA 1.436 56.255 54.840 -0.036 0.000 0.752 34 L CB -0.831 41.200 42.059 -0.048 0.000 0.899 34 L HN 0.299 nan 8.230 nan 0.000 0.433 35 R N 0.103 120.661 120.500 0.096 0.000 3.436 35 R HA 0.280 4.620 4.340 0.000 0.000 0.247 35 R C 0.628 177.121 176.300 0.321 0.000 1.434 35 R CA -0.139 56.133 56.100 0.286 0.000 1.543 35 R CB -0.177 30.252 30.300 0.215 0.000 1.289 35 R HN 0.156 nan 8.270 nan 0.000 0.664 36 G N 1.937 110.952 108.800 0.358 0.000 2.829 36 G HA2 -0.268 3.692 3.960 0.000 0.000 0.315 36 G HA3 -0.268 3.692 3.960 0.000 0.000 0.315 36 G C 0.569 175.717 174.900 0.414 0.000 0.382 36 G CA 0.463 45.821 45.100 0.431 0.000 1.311 36 G HN 0.505 nan 8.290 nan 0.000 0.251 37 K N 0.665 121.194 120.400 0.215 0.000 2.358 37 K HA 0.054 4.374 4.320 0.000 0.000 0.200 37 K C 1.703 178.304 176.600 0.002 0.000 1.030 37 K CA 0.019 56.181 56.287 -0.209 0.000 1.097 37 K CB 0.204 32.362 32.500 -0.570 0.000 0.862 37 K HN 0.773 nan 8.250 nan 0.000 0.534 38 H N -0.455 118.578 119.070 -0.062 0.000 2.547 38 H HA 0.108 4.664 4.556 0.000 0.000 0.272 38 H C -0.210 175.123 175.328 0.008 0.000 0.971 38 H CA -0.174 55.852 56.048 -0.035 0.000 1.245 38 H CB -0.097 29.651 29.762 -0.023 0.000 1.440 38 H HN -0.020 nan 8.280 nan 0.000 0.540 39 R N 2.745 123.050 120.500 -0.326 0.000 2.346 39 R HA 0.290 4.630 4.340 0.000 0.000 0.311 39 R C -2.164 174.117 176.300 -0.031 0.000 0.983 39 R CA -2.012 53.959 56.100 -0.214 0.000 0.880 39 R CB 0.730 30.844 30.300 -0.310 0.000 1.100 39 R HN -0.036 nan 8.270 nan 0.000 0.453 40 P HA -0.129 nan 4.420 nan 0.000 0.247 40 P C -0.785 176.542 177.300 0.045 0.000 1.215 40 P CA 0.818 63.933 63.100 0.025 0.000 0.752 40 P CB 0.044 31.746 31.700 0.003 0.000 0.927 41 D N -2.498 117.938 120.400 0.060 0.000 2.363 41 D HA -0.017 4.623 4.640 0.000 0.000 0.214 41 D C 0.544 176.892 176.300 0.080 0.000 1.093 41 D CA -0.407 53.625 54.000 0.054 0.000 0.837 41 D CB -0.527 40.292 40.800 0.031 0.000 0.948 41 D HN 0.286 nan 8.370 nan 0.000 0.507 42 W N 2.371 123.650 121.300 -0.035 0.000 2.493 42 W HA 0.012 4.672 4.660 0.000 0.000 0.337 42 W C -0.995 175.518 176.519 -0.009 0.000 1.234 42 W CA 0.828 58.161 57.345 -0.020 0.000 1.286 42 W CB 0.440 29.887 29.460 -0.021 0.000 1.188 42 W HN -0.148 nan 8.180 nan 0.000 0.564 43 T N 8.624 122.510 114.554 -1.112 0.000 3.050 43 T HA 0.119 4.469 4.350 0.000 0.000 0.310 43 T C -1.149 172.769 174.700 -1.304 0.000 0.978 43 T CA -0.887 60.660 62.100 -0.921 0.000 1.013 43 T CB 2.028 70.642 68.868 -0.422 0.000 1.000 43 T HN 0.305 nan 8.240 nan 0.000 0.447 44 P HA -0.180 nan 4.420 nan 0.000 0.217 44 P C 0.056 177.150 177.300 -0.343 0.000 1.151 44 P CA 1.298 64.068 63.100 -0.549 0.000 0.849 44 P CB -0.132 31.489 31.700 -0.132 0.000 0.787 45 N N -1.447 117.081 118.700 -0.287 0.000 2.707 45 N HA 0.372 5.112 4.740 0.000 0.000 0.235 45 N C 0.002 175.411 175.510 -0.169 0.000 1.028 45 N CA -0.786 52.163 53.050 -0.168 0.000 0.906 45 N CB 1.933 40.359 38.487 -0.101 0.000 1.131 45 N HN -0.097 nan 8.380 nan 0.000 0.509 46 V N 2.334 122.153 119.914 -0.158 0.000 6.173 46 V HA 0.506 4.626 4.120 0.000 0.000 0.089 46 V C -0.945 175.106 176.094 -0.070 0.000 1.031 46 V CA 0.768 62.999 62.300 -0.115 0.000 0.769 46 V CB -0.132 31.600 31.823 -0.151 0.000 1.094 46 V HN 0.995 nan 8.190 nan 0.000 0.708 47 A N 1.053 123.830 122.820 -0.072 0.000 4.591 47 A HA 0.080 4.400 4.320 0.000 0.000 0.193 47 A C -0.301 177.292 177.584 0.015 0.000 1.099 47 A CA 0.613 52.639 52.037 -0.019 0.000 0.900 47 A CB -2.242 16.742 19.000 -0.026 0.000 0.873 47 A HN 1.166 nan 8.150 nan 0.000 0.445 48 M N 0.900 120.527 119.600 0.045 0.000 3.029 48 M HA 0.397 4.877 4.480 0.000 0.000 0.267 48 M C 1.043 177.417 176.300 0.123 0.000 1.270 48 M CA 0.931 56.280 55.300 0.081 0.000 1.101 48 M CB 0.434 33.080 32.600 0.077 0.000 1.266 48 M HN 0.980 nan 8.290 nan 0.000 0.503 49 G N 0.271 109.116 108.800 0.075 0.000 2.380 49 G HA2 0.287 4.247 3.960 0.000 0.000 0.262 49 G HA3 0.287 4.247 3.960 0.000 0.000 0.262 49 G C -0.643 174.279 174.900 0.037 0.000 1.243 49 G CA -0.699 44.425 45.100 0.040 0.000 0.865 49 G HN 0.374 nan 8.290 nan 0.000 0.513 50 D N 2.040 122.488 120.400 0.079 0.000 2.339 50 D HA 0.052 4.692 4.640 0.000 0.000 0.256 50 D C 0.007 176.289 176.300 -0.029 0.000 1.214 50 D CA 0.100 54.156 54.000 0.093 0.000 0.877 50 D CB 0.845 41.721 40.800 0.128 0.000 1.111 50 D HN 0.120 nan 8.370 nan 0.000 0.478 51 F N 1.645 121.299 119.950 -0.493 0.000 2.504 51 F HA -0.020 4.507 4.527 0.000 0.000 0.365 51 F C 0.737 176.292 175.800 -0.407 0.000 1.140 51 F CA -0.201 57.364 58.000 -0.726 0.000 1.077 51 F CB -0.193 37.694 39.000 -1.854 0.000 1.106 51 F HN 0.011 nan 8.300 nan 0.000 0.578 52 V N 5.439 125.294 119.914 -0.098 0.000 2.406 52 V HA 0.282 4.402 4.120 0.000 0.000 0.272 52 V C 0.134 176.265 176.094 0.062 0.000 1.043 52 V CA -0.712 61.588 62.300 0.000 0.000 0.915 52 V CB 1.238 33.041 31.823 -0.035 0.000 0.988 52 V HN 0.364 nan 8.190 nan 0.000 0.466 53 V N 5.501 125.508 119.914 0.155 0.000 2.617 53 V HA 0.514 4.635 4.120 0.000 0.000 0.298 53 V C -0.062 176.105 176.094 0.122 0.000 1.048 53 V CA -0.568 61.868 62.300 0.227 0.000 0.964 53 V CB 1.828 33.828 31.823 0.295 0.000 1.004 53 V HN 0.557 nan 8.190 nan 0.000 0.466 54 V N 4.499 124.513 119.914 0.166 0.000 2.454 54 V HA 0.268 4.388 4.120 0.000 0.000 0.267 54 V C -0.028 176.176 176.094 0.183 0.000 0.993 54 V CA -0.279 62.090 62.300 0.114 0.000 0.836 54 V CB 1.353 33.220 31.823 0.073 0.000 1.055 54 V HN 0.663 nan 8.190 nan 0.000 0.452 55 V N 4.005 123.996 119.914 0.129 0.000 3.385 55 V HA 0.391 4.511 4.120 0.000 0.000 0.301 55 V C 1.171 177.336 176.094 0.118 0.000 1.082 55 V CA 0.353 62.744 62.300 0.152 0.000 1.085 55 V CB 1.158 33.030 31.823 0.081 0.000 1.152 55 V HN 1.102 nan 8.190 nan 0.000 0.465 56 N N 0.968 119.738 118.700 0.117 0.000 2.669 56 N HA -0.193 4.547 4.740 0.000 0.000 0.266 56 N C 0.306 175.865 175.510 0.081 0.000 1.024 56 N CA 0.192 53.294 53.050 0.087 0.000 0.766 56 N CB -0.493 38.030 38.487 0.061 0.000 0.898 56 N HN 0.976 nan 8.380 nan 0.000 0.548 57 A N 1.880 124.759 122.820 0.097 0.000 2.394 57 A HA 0.108 4.428 4.320 0.000 0.000 0.256 57 A C 0.949 178.568 177.584 0.058 0.000 1.700 57 A CA 0.984 53.067 52.037 0.077 0.000 0.887 57 A CB -0.229 18.818 19.000 0.078 0.000 1.487 57 A HN 0.866 nan 8.150 nan 0.000 0.641 58 D N -2.145 118.285 120.400 0.050 0.000 3.551 58 D HA -0.351 4.289 4.640 0.000 0.000 0.248 58 D C 0.142 176.464 176.300 0.037 0.000 1.937 58 D CA 1.637 55.660 54.000 0.040 0.000 1.068 58 D CB -0.686 40.134 40.800 0.035 0.000 0.837 58 D HN 0.775 nan 8.370 nan 0.000 0.985 59 K N -1.951 118.467 120.400 0.031 0.000 3.539 59 K HA -0.247 4.073 4.320 0.000 0.000 0.283 59 K C 0.877 177.494 176.600 0.028 0.000 1.072 59 K CA 1.699 58.002 56.287 0.028 0.000 1.092 59 K CB -2.089 30.429 32.500 0.029 0.000 1.433 59 K HN 0.637 nan 8.250 nan 0.000 0.429 60 I N 2.164 122.753 120.570 0.032 0.000 3.110 60 I HA -0.177 3.993 4.170 0.000 0.000 0.305 60 I C 1.062 177.197 176.117 0.029 0.000 1.232 60 I CA 0.559 61.879 61.300 0.033 0.000 1.431 60 I CB 0.095 38.119 38.000 0.040 0.000 1.320 60 I HN -0.010 nan 8.210 nan 0.000 0.583 61 R N 4.123 124.639 120.500 0.026 0.000 2.294 61 R HA 0.503 4.843 4.340 0.000 0.000 0.319 61 R C -1.024 175.290 176.300 0.024 0.000 0.984 61 R CA -0.754 55.360 56.100 0.023 0.000 0.861 61 R CB 1.601 31.911 30.300 0.017 0.000 1.104 61 R HN 0.425 nan 8.270 nan 0.000 0.451 62 V N 4.870 124.799 119.914 0.024 0.000 2.380 62 V HA 0.155 4.276 4.120 0.000 0.000 0.286 62 V C 0.616 176.719 176.094 0.015 0.000 1.015 62 V CA -0.118 62.196 62.300 0.023 0.000 0.834 62 V CB 1.155 32.997 31.823 0.032 0.000 1.009 62 V HN 0.994 nan 8.190 nan 0.000 0.428 63 T N 4.648 119.209 114.554 0.011 0.000 1.703 63 T HA -0.280 4.070 4.350 0.000 0.000 0.087 63 T C 1.107 175.810 174.700 0.005 0.000 1.944 63 T CA 1.742 63.846 62.100 0.006 0.000 0.827 63 T CB -1.169 67.701 68.868 0.003 0.000 0.823 63 T HN 1.113 nan 8.240 nan 0.000 0.378 64 G N 0.774 109.575 108.800 0.002 0.000 3.286 64 G HA2 0.359 4.319 3.960 0.000 0.000 0.173 64 G HA3 0.359 4.319 3.960 0.000 0.000 0.173 64 G C -0.460 174.442 174.900 0.002 0.000 1.704 64 G CA -0.666 44.435 45.100 0.002 0.000 1.041 64 G HN 0.576 nan 8.290 nan 0.000 0.561 65 K N 1.609 122.009 120.400 -0.000 0.000 2.320 65 K HA 0.055 4.375 4.320 0.000 0.000 0.273 65 K C -0.259 176.341 176.600 -0.001 0.000 1.146 65 K CA 0.533 56.820 56.287 -0.000 0.000 1.144 65 K CB 0.454 32.952 32.500 -0.003 0.000 0.878 65 K HN 0.261 nan 8.250 nan 0.000 0.458 66 K N 2.494 122.897 120.400 0.005 0.000 2.609 66 K HA 0.242 4.562 4.320 0.000 0.000 0.195 66 K C -0.307 176.304 176.600 0.018 0.000 1.144 66 K CA -0.066 56.225 56.287 0.007 0.000 1.084 66 K CB 0.698 33.205 32.500 0.011 0.000 0.877 66 K HN 0.393 nan 8.250 nan 0.000 0.540 67 L N 0.854 122.086 121.223 0.016 0.000 2.372 67 L HA 0.318 4.658 4.340 0.000 0.000 0.273 67 L C 0.345 177.223 176.870 0.014 0.000 0.989 67 L CA -0.182 54.671 54.840 0.022 0.000 0.841 67 L CB 1.630 43.701 42.059 0.020 0.000 1.225 67 L HN 0.224 nan 8.230 nan 0.000 0.414 68 E N 0.342 120.552 120.200 0.017 0.000 4.252 68 E HA -0.214 4.136 4.350 0.000 0.000 0.373 68 E C 0.967 177.567 176.600 0.001 0.000 0.570 68 E CA 0.897 57.303 56.400 0.010 0.000 1.570 68 E CB -0.428 29.276 29.700 0.007 0.000 1.887 68 E HN 0.730 nan 8.360 nan 0.000 0.407 69 Q N 0.717 120.515 119.800 -0.003 0.000 2.134 69 Q HA 0.067 4.407 4.340 0.000 0.000 0.195 69 Q C 1.035 177.015 176.000 -0.032 0.000 0.958 69 Q CA 0.775 56.569 55.803 -0.015 0.000 0.840 69 Q CB 0.061 28.791 28.738 -0.014 0.000 0.918 69 Q HN 0.010 nan 8.270 nan 0.000 0.467 70 K N 1.259 121.639 120.400 -0.033 0.000 2.297 70 K HA 0.288 4.608 4.320 0.000 0.000 0.286 70 K C -0.802 175.744 176.600 -0.089 0.000 1.053 70 K CA 0.154 56.394 56.287 -0.079 0.000 0.940 70 K CB 0.216 32.682 32.500 -0.058 0.000 1.019 70 K HN -0.060 nan 8.250 nan 0.000 0.475 71 I N 4.242 124.707 120.570 -0.174 0.000 2.689 71 I HA 0.319 4.489 4.170 0.000 0.000 0.299 71 I C -0.820 175.111 176.117 -0.309 0.000 1.059 71 I CA -1.245 59.978 61.300 -0.129 0.000 1.055 71 I CB 1.503 39.466 38.000 -0.061 0.000 1.243 71 I HN 0.506 nan 8.210 nan 0.000 0.425 72 Y N 1.879 122.136 120.300 -0.071 0.000 2.453 72 Y HA 0.596 5.146 4.550 0.000 0.000 0.326 72 Y C 0.365 176.232 175.900 -0.055 0.000 1.186 72 Y CA -0.359 57.674 58.100 -0.112 0.000 1.200 72 Y CB 2.102 40.447 38.460 -0.192 0.000 1.247 72 Y HN 0.418 nan 8.280 nan 0.000 0.482 73 T N 2.073 116.680 114.554 0.089 0.000 2.907 73 T HA 0.718 5.068 4.350 0.000 0.000 0.292 73 T C -1.090 173.688 174.700 0.130 0.000 1.043 73 T CA -1.089 61.064 62.100 0.088 0.000 1.003 73 T CB 1.837 70.736 68.868 0.051 0.000 1.084 73 T HN 0.461 nan 8.240 nan 0.000 0.483 74 R N 1.033 121.612 120.500 0.131 0.000 2.572 74 R HA 0.285 4.625 4.340 0.000 0.000 0.273 74 R C -2.234 174.166 176.300 0.168 0.000 1.168 74 R CA -0.709 55.473 56.100 0.136 0.000 1.021 74 R CB 1.369 31.731 30.300 0.103 0.000 1.249 74 R HN 0.733 nan 8.270 nan 0.000 0.423 75 Y N 3.631 123.959 120.300 0.048 0.000 2.464 75 Y HA 0.341 4.891 4.550 0.000 0.000 0.326 75 Y C -0.509 175.430 175.900 0.064 0.000 0.969 75 Y CA -0.821 57.309 58.100 0.049 0.000 1.270 75 Y CB 1.039 39.523 38.460 0.041 0.000 1.103 75 Y HN 0.551 nan 8.280 nan 0.000 0.491 76 S N 2.636 118.088 115.700 -0.413 0.000 2.549 76 S HA 0.219 4.689 4.470 0.000 0.000 0.279 76 S C 1.484 175.673 174.600 -0.685 0.000 1.321 76 S CA -0.221 57.763 58.200 -0.360 0.000 1.054 76 S CB 1.415 64.518 63.200 -0.163 0.000 0.899 76 S HN 1.050 nan 8.310 nan 0.000 0.497 77 G N 1.513 110.077 108.800 -0.393 0.000 2.631 77 G HA2 -0.164 3.796 3.960 0.000 0.000 0.221 77 G HA3 -0.164 3.796 3.960 0.000 0.000 0.221 77 G C 0.109 174.881 174.900 -0.214 0.000 1.095 77 G CA 0.769 45.663 45.100 -0.342 0.000 0.727 77 G HN 0.724 nan 8.290 nan 0.000 0.587 78 Y N 0.456 120.611 120.300 -0.241 0.000 2.281 78 Y HA 0.385 4.935 4.550 0.000 0.000 0.337 78 Y C -1.759 174.150 175.900 0.014 0.000 1.304 78 Y CA -2.811 55.241 58.100 -0.081 0.000 1.465 78 Y CB -0.122 38.296 38.460 -0.071 0.000 1.350 78 Y HN -0.138 nan 8.280 nan 0.000 0.575 79 P HA 0.122 nan 4.420 nan 0.000 0.267 79 P C 0.529 177.924 177.300 0.159 0.000 1.205 79 P CA 1.333 64.528 63.100 0.157 0.000 0.765 79 P CB 0.478 32.241 31.700 0.105 0.000 0.828 80 G N 3.175 112.073 108.800 0.163 0.000 2.205 80 G HA2 -0.320 3.640 3.960 0.000 0.000 0.269 80 G HA3 -0.320 3.640 3.960 0.000 0.000 0.269 80 G C 1.253 176.246 174.900 0.156 0.000 0.977 80 G CA 0.391 45.570 45.100 0.132 0.000 0.652 80 G HN 0.775 nan 8.290 nan 0.000 0.539 81 G N -0.293 108.632 108.800 0.208 0.000 2.615 81 G HA2 0.153 4.113 3.960 0.000 0.000 0.213 81 G HA3 0.153 4.113 3.960 0.000 0.000 0.213 81 G C 0.831 175.841 174.900 0.184 0.000 1.135 81 G CA 0.734 45.918 45.100 0.139 0.000 0.772 81 G HN 1.108 nan 8.290 nan 0.000 0.542 82 L N -0.058 121.332 121.223 0.278 0.000 2.380 82 L HA 0.500 4.840 4.340 0.000 0.000 0.273 82 L C 0.093 177.037 176.870 0.123 0.000 1.138 82 L CA -0.568 54.415 54.840 0.238 0.000 0.832 82 L CB 0.885 43.052 42.059 0.181 0.000 1.124 82 L HN -0.083 nan 8.230 nan 0.000 0.454 83 K N 5.028 125.490 120.400 0.102 0.000 2.345 83 K HA 0.444 4.764 4.320 0.000 0.000 0.255 83 K C -1.283 175.359 176.600 0.069 0.000 0.934 83 K CA -0.740 55.588 56.287 0.068 0.000 0.801 83 K CB 1.254 33.785 32.500 0.052 0.000 1.137 83 K HN 0.569 nan 8.250 nan 0.000 0.424 84 K N 4.525 124.958 120.400 0.056 0.000 2.206 84 K HA 0.488 4.808 4.320 0.000 0.000 0.264 84 K C -0.648 175.988 176.600 0.059 0.000 0.967 84 K CA -0.585 55.734 56.287 0.053 0.000 0.844 84 K CB 1.479 34.000 32.500 0.035 0.000 1.099 84 K HN 0.464 nan 8.250 nan 0.000 0.441 85 I N 4.879 125.500 120.570 0.086 0.000 2.500 85 I HA 0.257 4.427 4.170 0.000 0.000 0.286 85 I C -2.262 173.943 176.117 0.146 0.000 1.063 85 I CA -2.279 59.078 61.300 0.094 0.000 1.062 85 I CB 2.226 40.277 38.000 0.086 0.000 1.223 85 I HN 0.426 nan 8.210 nan 0.000 0.435 86 P HA 0.193 nan 4.420 nan 0.000 0.277 86 P C 0.744 178.133 177.300 0.150 0.000 1.271 86 P CA -0.426 62.742 63.100 0.112 0.000 0.795 86 P CB 1.787 33.519 31.700 0.054 0.000 1.101 87 L N -0.008 121.306 121.223 0.151 0.000 1.988 87 L HA -0.175 4.165 4.340 0.000 0.000 0.207 87 L C 2.693 179.596 176.870 0.055 0.000 1.071 87 L CA 1.748 56.669 54.840 0.135 0.000 0.744 87 L CB -0.753 41.385 42.059 0.131 0.000 0.893 87 L HN 0.450 nan 8.230 nan 0.000 0.433 88 E N -0.163 120.061 120.200 0.040 0.000 2.172 88 E HA -0.328 4.022 4.350 0.000 0.000 0.213 88 E C 2.135 178.736 176.600 0.002 0.000 1.051 88 E CA 1.655 58.066 56.400 0.018 0.000 0.860 88 E CB -0.108 29.600 29.700 0.014 0.000 0.755 88 E HN 0.327 nan 8.360 nan 0.000 0.462 89 K N -0.068 120.333 120.400 0.002 0.000 2.057 89 K HA -0.055 4.265 4.320 0.000 0.000 0.206 89 K C 2.129 178.701 176.600 -0.047 0.000 1.050 89 K CA 0.759 57.033 56.287 -0.022 0.000 0.935 89 K CB -0.281 32.213 32.500 -0.010 0.000 0.715 89 K HN 0.170 nan 8.250 nan 0.000 0.439 90 M N 0.806 120.383 119.600 -0.039 0.000 2.065 90 M HA -0.145 4.335 4.480 0.000 0.000 0.259 90 M C 2.380 178.647 176.300 -0.056 0.000 1.071 90 M CA 1.474 56.726 55.300 -0.080 0.000 1.109 90 M CB -0.936 31.561 32.600 -0.173 0.000 1.313 90 M HN 0.080 nan 8.290 nan 0.000 0.408 91 L N -0.340 120.868 121.223 -0.026 0.000 2.012 91 L HA -0.228 4.112 4.340 0.000 0.000 0.210 91 L C 2.672 179.526 176.870 -0.027 0.000 1.073 91 L CA 1.467 56.300 54.840 -0.012 0.000 0.748 91 L CB -1.059 41.004 42.059 0.006 0.000 0.891 91 L HN 0.320 nan 8.230 nan 0.000 0.431 92 A N -1.565 121.233 122.820 -0.038 0.000 1.948 92 A HA -0.177 4.143 4.320 0.000 0.000 0.220 92 A C 1.418 178.943 177.584 -0.098 0.000 1.177 92 A CA 2.125 54.131 52.037 -0.053 0.000 0.636 92 A CB -0.392 18.579 19.000 -0.049 0.000 0.815 92 A HN 0.417 nan 8.150 nan 0.000 0.449 93 T N -1.823 112.637 114.554 -0.157 0.000 3.109 93 T HA 0.488 4.838 4.350 0.000 0.000 0.311 93 T C -0.905 173.586 174.700 -0.348 0.000 1.011 93 T CA -0.322 61.575 62.100 -0.338 0.000 1.026 93 T CB 0.203 68.761 68.868 -0.516 0.000 1.047 93 T HN 0.514 nan 8.240 nan 0.000 0.448 94 H N 2.726 121.785 119.070 -0.018 0.000 2.944 94 H HA -0.070 4.486 4.556 0.000 0.000 0.313 94 H C -2.319 172.990 175.328 -0.032 0.000 1.293 94 H CA 0.744 56.778 56.048 -0.024 0.000 1.173 94 H CB -1.693 28.051 29.762 -0.031 0.000 1.420 94 H HN 0.589 nan 8.280 nan 0.000 0.432 95 P HA -0.090 nan 4.420 nan 0.000 0.244 95 P C 1.071 178.395 177.300 0.039 0.000 1.211 95 P CA 0.982 64.101 63.100 0.031 0.000 0.760 95 P CB 0.425 32.140 31.700 0.025 0.000 0.961 96 E N 0.363 120.591 120.200 0.047 0.000 2.251 96 E HA -0.011 4.339 4.350 0.000 0.000 0.194 96 E C 1.926 178.554 176.600 0.047 0.000 0.964 96 E CA 0.253 56.673 56.400 0.034 0.000 0.868 96 E CB -0.700 29.000 29.700 -0.000 0.000 0.828 96 E HN 0.232 nan 8.360 nan 0.000 0.481 97 R N 1.239 121.772 120.500 0.053 0.000 2.105 97 R HA -0.046 4.294 4.340 0.000 0.000 0.239 97 R C 2.468 178.829 176.300 0.101 0.000 1.135 97 R CA 1.394 57.553 56.100 0.099 0.000 0.967 97 R CB -0.665 29.704 30.300 0.115 0.000 0.861 97 R HN 0.008 nan 8.270 nan 0.000 0.442 98 V N 1.534 121.449 119.914 0.001 0.000 2.439 98 V HA -0.260 3.860 4.120 0.000 0.000 0.253 98 V C 2.148 178.308 176.094 0.111 0.000 1.074 98 V CA 1.617 63.919 62.300 0.003 0.000 1.076 98 V CB -0.547 31.284 31.823 0.013 0.000 0.664 98 V HN 0.358 nan 8.190 nan 0.000 0.461 99 L N -0.275 121.009 121.223 0.102 0.000 2.262 99 L HA 0.073 4.413 4.340 0.000 0.000 0.197 99 L C 2.500 179.457 176.870 0.145 0.000 1.073 99 L CA 1.524 56.429 54.840 0.108 0.000 0.800 99 L CB -0.694 41.407 42.059 0.070 0.000 0.987 99 L HN 0.348 nan 8.230 nan 0.000 0.470 100 E N -0.424 119.866 120.200 0.150 0.000 2.065 100 E HA -0.305 4.045 4.350 0.000 0.000 0.201 100 E C 2.050 178.785 176.600 0.225 0.000 1.016 100 E CA 1.607 58.155 56.400 0.246 0.000 0.818 100 E CB -0.370 29.508 29.700 0.297 0.000 0.749 100 E HN 0.530 nan 8.360 nan 0.000 0.453 101 H N 0.045 119.187 119.070 0.120 0.000 2.357 101 H HA -0.126 4.431 4.556 0.000 0.000 0.296 101 H C 2.042 177.444 175.328 0.123 0.000 1.108 101 H CA 1.689 57.801 56.048 0.107 0.000 1.273 101 H CB -0.111 29.759 29.762 0.180 0.000 1.367 101 H HN 0.222 nan 8.280 nan 0.000 0.498 102 A N 0.019 123.007 122.820 0.279 0.000 2.168 102 A HA 0.035 4.356 4.320 0.000 0.000 0.215 102 A C 2.469 180.130 177.584 0.129 0.000 1.152 102 A CA 1.043 53.190 52.037 0.183 0.000 0.716 102 A CB 0.044 19.139 19.000 0.159 0.000 0.794 102 A HN 0.227 nan 8.150 nan 0.000 0.465 103 V N -0.888 119.115 119.914 0.148 0.000 2.911 103 V HA -0.005 4.115 4.120 0.000 0.000 0.237 103 V C 2.166 178.347 176.094 0.144 0.000 1.156 103 V CA 1.156 63.535 62.300 0.132 0.000 1.180 103 V CB -0.343 31.559 31.823 0.133 0.000 0.932 103 V HN 0.586 nan 8.190 nan 0.000 0.483 104 K N 1.256 121.759 120.400 0.171 0.000 2.218 104 K HA -0.182 4.138 4.320 0.000 0.000 0.205 104 K C 1.948 178.528 176.600 -0.034 0.000 1.046 104 K CA 1.860 58.134 56.287 -0.021 0.000 0.933 104 K CB -0.520 31.666 32.500 -0.525 0.000 0.728 104 K HN 0.485 nan 8.250 nan 0.000 0.454 105 G N 0.872 109.681 108.800 0.015 0.000 2.432 105 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 105 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 105 G C 1.226 176.139 174.900 0.021 0.000 1.135 105 G CA 0.662 45.776 45.100 0.023 0.000 0.767 105 G HN 0.298 nan 8.290 nan 0.000 0.550 106 M N 0.396 120.015 119.600 0.032 0.000 2.493 106 M HA 0.373 4.853 4.480 0.000 0.000 0.244 106 M C -0.371 175.941 176.300 0.020 0.000 1.182 106 M CA 0.098 55.410 55.300 0.021 0.000 0.981 106 M CB 0.391 33.002 32.600 0.018 0.000 1.551 106 M HN -0.044 nan 8.290 nan 0.000 0.476 107 L N 2.023 123.263 121.223 0.027 0.000 2.307 107 L HA 0.482 4.822 4.340 0.000 0.000 0.284 107 L C -1.793 175.091 176.870 0.024 0.000 1.023 107 L CA -2.111 52.751 54.840 0.035 0.000 0.810 107 L CB 0.955 43.050 42.059 0.061 0.000 1.231 107 L HN -0.041 nan 8.230 nan 0.000 0.423 108 P HA -0.032 nan 4.420 nan 0.000 0.270 108 P C -0.403 176.906 177.300 0.016 0.000 1.216 108 P CA -0.028 63.090 63.100 0.030 0.000 0.788 108 P CB 0.872 32.604 31.700 0.052 0.000 0.883 109 K N 0.369 120.774 120.400 0.008 0.000 2.211 109 K HA 0.125 4.445 4.320 0.000 0.000 0.201 109 K C 1.597 178.195 176.600 -0.003 0.000 1.052 109 K CA 0.620 56.904 56.287 -0.005 0.000 0.973 109 K CB -0.759 31.737 32.500 -0.008 0.000 0.766 109 K HN 0.597 nan 8.250 nan 0.000 0.466 110 G N 2.184 110.988 108.800 0.007 0.000 2.855 110 G HA2 -0.076 3.884 3.960 0.000 0.000 0.248 110 G HA3 -0.076 3.884 3.960 0.000 0.000 0.248 110 G C -1.697 173.205 174.900 0.003 0.000 1.243 110 G CA -0.784 44.320 45.100 0.006 0.000 0.881 110 G HN -0.027 nan 8.290 nan 0.000 0.598 111 P HA -0.120 nan 4.420 nan 0.000 0.218 111 P C 2.045 179.348 177.300 0.005 0.000 1.146 111 P CA 0.386 63.487 63.100 0.001 0.000 0.813 111 P CB 0.095 31.795 31.700 0.000 0.000 0.778 112 L N 0.123 121.350 121.223 0.008 0.000 1.932 112 L HA -0.083 4.257 4.340 0.000 0.000 0.217 112 L C 2.268 179.151 176.870 0.022 0.000 1.077 112 L CA 2.565 57.412 54.840 0.012 0.000 0.765 112 L CB -1.752 40.318 42.059 0.018 0.000 0.888 112 L HN -0.018 nan 8.230 nan 0.000 0.433 113 G N -1.593 107.226 108.800 0.033 0.000 2.653 113 G HA2 -0.224 3.736 3.960 0.000 0.000 0.212 113 G HA3 -0.224 3.736 3.960 0.000 0.000 0.212 113 G C 1.699 176.624 174.900 0.041 0.000 1.138 113 G CA 0.677 45.803 45.100 0.043 0.000 0.782 113 G HN 0.427 nan 8.290 nan 0.000 0.535 114 R N -0.394 120.122 120.500 0.026 0.000 2.087 114 R HA 0.201 4.541 4.340 0.000 0.000 0.216 114 R C 2.469 178.807 176.300 0.063 0.000 1.114 114 R CA 0.210 56.325 56.100 0.026 0.000 1.002 114 R CB -0.168 30.131 30.300 -0.002 0.000 0.903 114 R HN 0.248 nan 8.270 nan 0.000 0.445 115 R N 0.511 121.028 120.500 0.029 0.000 2.092 115 R HA -0.026 4.314 4.340 0.000 0.000 0.231 115 R C 2.050 178.336 176.300 -0.023 0.000 1.119 115 R CA 1.129 57.233 56.100 0.006 0.000 0.970 115 R CB -0.215 30.079 30.300 -0.009 0.000 0.864 115 R HN 0.245 nan 8.270 nan 0.000 0.440 116 L N 0.134 121.350 121.223 -0.011 0.000 2.450 116 L HA -0.155 4.185 4.340 0.000 0.000 0.224 116 L C 1.779 178.626 176.870 -0.038 0.000 1.149 116 L CA 0.601 55.411 54.840 -0.050 0.000 0.816 116 L CB -0.218 41.842 42.059 0.002 0.000 0.932 116 L HN 0.247 nan 8.230 nan 0.000 0.449 117 F N 0.320 120.202 119.950 -0.113 0.000 2.569 117 F HA -0.047 4.481 4.527 0.000 0.000 0.295 117 F C 2.168 177.891 175.800 -0.128 0.000 1.115 117 F CA 0.790 58.724 58.000 -0.109 0.000 1.450 117 F CB 0.045 38.994 39.000 -0.085 0.000 1.107 117 F HN -0.133 nan 8.300 nan 0.000 0.563 118 K N -0.079 120.250 120.400 -0.118 0.000 2.097 118 K HA -0.113 4.207 4.320 0.000 0.000 0.205 118 K C 2.136 178.547 176.600 -0.316 0.000 1.050 118 K CA 0.870 57.051 56.287 -0.177 0.000 0.938 118 K CB -0.138 32.314 32.500 -0.080 0.000 0.718 118 K HN 0.076 nan 8.250 nan 0.000 0.442 119 R N 1.171 121.408 120.500 -0.440 0.000 2.097 119 R HA -0.088 4.252 4.340 0.000 0.000 0.236 119 R C 1.265 177.285 176.300 -0.467 0.000 1.135 119 R CA 0.586 56.262 56.100 -0.706 0.000 0.934 119 R CB -1.272 28.535 30.300 -0.821 0.000 0.846 119 R HN 0.212 nan 8.270 nan 0.000 0.431 120 L N 2.686 123.656 121.223 -0.422 0.000 2.601 120 L HA -0.025 4.315 4.340 0.000 0.000 0.277 120 L C -0.326 176.349 176.870 -0.325 0.000 1.219 120 L CA 0.736 55.367 54.840 -0.349 0.000 0.915 120 L CB 0.002 41.806 42.059 -0.425 0.000 1.160 120 L HN -0.018 nan 8.230 nan 0.000 0.494 121 K N 3.968 124.284 120.400 -0.140 0.000 2.579 121 K HA 0.551 4.871 4.320 0.000 0.000 0.250 121 K C -1.410 175.164 176.600 -0.044 0.000 0.952 121 K CA -0.401 55.831 56.287 -0.091 0.000 0.857 121 K CB 1.526 34.120 32.500 0.158 0.000 1.123 121 K HN 0.410 nan 8.250 nan 0.000 0.433 122 V N 5.346 125.095 119.914 -0.275 0.000 2.604 122 V HA 0.602 4.722 4.120 0.000 0.000 0.305 122 V C -1.222 174.644 176.094 -0.380 0.000 1.043 122 V CA -0.715 61.491 62.300 -0.157 0.000 0.888 122 V CB 1.350 33.119 31.823 -0.089 0.000 0.995 122 V HN 0.633 nan 8.190 nan 0.000 0.429 123 Y N 1.209 121.534 120.300 0.042 0.000 2.581 123 Y HA 0.698 5.248 4.550 0.000 0.000 0.345 123 Y C 0.344 176.274 175.900 0.051 0.000 1.036 123 Y CA -1.216 56.913 58.100 0.050 0.000 1.042 123 Y CB 2.026 40.530 38.460 0.072 0.000 1.289 123 Y HN 0.567 nan 8.280 nan 0.000 0.471 124 A N 1.192 124.137 122.820 0.207 0.000 3.258 124 A HA 0.528 4.848 4.320 0.000 0.000 0.275 124 A C 1.003 178.660 177.584 0.122 0.000 1.452 124 A CA 0.264 52.380 52.037 0.132 0.000 1.120 124 A CB -1.301 17.753 19.000 0.091 0.000 1.107 124 A HN 0.966 nan 8.150 nan 0.000 0.651 125 G N 1.526 110.410 108.800 0.139 0.000 2.751 125 G HA2 0.234 4.194 3.960 0.000 0.000 0.142 125 G HA3 0.234 4.194 3.960 0.000 0.000 0.142 125 G C -1.361 173.580 174.900 0.067 0.000 1.783 125 G CA -0.133 45.025 45.100 0.096 0.000 1.018 125 G HN 0.461 nan 8.290 nan 0.000 0.474 126 P HA 0.106 nan 4.420 nan 0.000 0.276 126 P C -0.989 176.346 177.300 0.059 0.000 1.264 126 P CA 0.641 63.780 63.100 0.065 0.000 0.815 126 P CB 0.026 31.757 31.700 0.053 0.000 1.121 127 D N -2.591 117.857 120.400 0.080 0.000 4.030 127 D HA -0.092 4.549 4.640 0.000 0.000 0.222 127 D C -0.296 175.983 176.300 -0.036 0.000 1.288 127 D CA 0.375 54.389 54.000 0.023 0.000 0.865 127 D CB -1.832 38.955 40.800 -0.021 0.000 0.486 127 D HN 0.578 nan 8.370 nan 0.000 0.213 128 H N 0.594 119.550 119.070 -0.190 0.000 2.556 128 H HA 0.378 4.934 4.556 0.000 0.000 0.240 128 H C -2.590 172.584 175.328 -0.256 0.000 1.543 128 H CA -2.378 53.429 56.048 -0.402 0.000 1.287 128 H CB -0.123 29.516 29.762 -0.205 0.000 1.529 128 H HN 0.088 nan 8.280 nan 0.000 0.553 129 P HA -0.102 nan 4.420 nan 0.000 0.225 129 P C -0.167 177.145 177.300 0.019 0.000 1.054 129 P CA 1.139 64.136 63.100 -0.172 0.000 1.244 129 P CB -0.749 30.890 31.700 -0.100 0.000 1.310 130 H N 1.224 120.150 119.070 -0.240 0.000 6.148 130 H HA 0.090 4.646 4.556 0.000 0.000 0.875 130 H C -2.099 173.110 175.328 -0.199 0.000 1.984 130 H CA -0.567 55.392 56.048 -0.149 0.000 1.423 130 H CB -1.055 28.698 29.762 -0.016 0.000 4.589 130 H HN 0.248 nan 8.280 nan 0.000 0.669 131 Q N 3.778 123.391 119.800 -0.312 0.000 2.431 131 Q HA 0.786 5.126 4.340 0.000 0.000 0.249 131 Q C -0.441 175.346 176.000 -0.355 0.000 1.025 131 Q CA 0.325 55.919 55.803 -0.348 0.000 0.835 131 Q CB 0.887 29.474 28.738 -0.251 0.000 1.207 131 Q HN 0.700 nan 8.270 nan 0.000 0.490 132 A N 3.704 126.220 122.820 -0.508 0.000 2.600 132 A HA 0.439 4.759 4.320 0.000 0.000 0.252 132 A C 0.016 177.301 177.584 -0.499 0.000 1.200 132 A CA 0.533 52.247 52.037 -0.538 0.000 0.981 132 A CB 0.338 18.857 19.000 -0.802 0.000 1.207 132 A HN 0.725 nan 8.150 nan 0.000 0.577 133 Q N -0.967 118.598 119.800 -0.392 0.000 2.953 133 Q HA 0.084 4.424 4.340 0.000 0.000 0.293 133 Q C -1.860 174.072 176.000 -0.114 0.000 0.884 133 Q CA 0.011 55.684 55.803 -0.215 0.000 0.891 133 Q CB -0.045 28.575 28.738 -0.195 0.000 1.683 133 Q HN 0.870 nan 8.270 nan 0.000 0.578 134 R N -0.546 119.952 120.500 -0.004 0.000 2.403 134 R HA 0.239 4.579 4.340 0.000 0.000 0.169 134 R C -2.956 173.369 176.300 0.042 0.000 1.245 134 R CA -0.925 55.203 56.100 0.047 0.000 0.756 134 R CB -0.208 30.106 30.300 0.023 0.000 1.387 134 R HN 0.265 nan 8.270 nan 0.000 0.413 135 P HA -0.077 nan 4.420 nan 0.000 0.235 135 P C -0.310 177.014 177.300 0.040 0.000 1.670 135 P CA 0.257 63.388 63.100 0.051 0.000 1.017 135 P CB 0.059 31.800 31.700 0.068 0.000 1.945 136 E N 1.884 122.097 120.200 0.021 0.000 3.142 136 E HA -0.184 4.166 4.350 0.000 0.000 0.276 136 E C -0.028 176.581 176.600 0.014 0.000 0.887 136 E CA 0.970 57.374 56.400 0.007 0.000 0.975 136 E CB 0.412 30.111 29.700 -0.002 0.000 0.937 136 E HN 0.272 nan 8.360 nan 0.000 0.516 137 K N 3.194 123.601 120.400 0.010 0.000 2.296 137 K HA 0.571 4.891 4.320 0.000 0.000 0.243 137 K C -0.374 176.228 176.600 0.005 0.000 1.082 137 K CA -0.907 55.386 56.287 0.011 0.000 0.929 137 K CB 0.845 33.350 32.500 0.009 0.000 1.353 137 K HN 0.409 nan 8.250 nan 0.000 0.536 138 L N 1.205 122.430 121.223 0.003 0.000 2.472 138 L HA 0.364 4.704 4.340 0.000 0.000 0.256 138 L C -0.557 176.311 176.870 -0.004 0.000 1.560 138 L CA -0.260 54.580 54.840 0.001 0.000 0.805 138 L CB 1.294 43.355 42.059 0.004 0.000 1.017 138 L HN 0.901 nan 8.230 nan 0.000 0.519 139 E N 0.000 120.194 120.200 -0.009 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440