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 2gc4_1_L DATA FIRST_RESID 1 DATA SEQUENCE APQFFNIIDG SPLNFDDAME EGRDTEAVKH FLETGENVYN EDPEILPEAE DATA SEQUENCE ELYAGMCSGC HGHYAEGKIG PGLNDAYWTY PGNETDVGLF STLYGGATGQ DATA SEQUENCE MGPMWGSLTL DEMLRTMAWV RHLYTGDPKD ASWLTDEQKA GFTPFQP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.432 177.584 -0.253 0.000 1.274 1 A CA 0.000 51.922 52.037 -0.192 0.000 0.836 1 A CB 0.000 18.899 19.000 -0.168 0.000 0.831 2 P HA 0.235 nan 4.420 nan 0.000 0.268 2 P C -0.841 176.050 177.300 -0.682 0.000 1.208 2 P CA 0.262 63.028 63.100 -0.557 0.000 0.777 2 P CB 0.439 31.672 31.700 -0.780 0.000 0.875 3 Q N 0.776 120.171 119.800 -0.674 0.000 2.293 3 Q HA 0.453 4.793 4.340 -0.000 0.000 0.261 3 Q C -1.063 174.434 176.000 -0.839 0.000 0.960 3 Q CA -0.386 55.044 55.803 -0.622 0.000 0.882 3 Q CB 1.274 29.829 28.738 -0.305 0.000 1.275 3 Q HN 0.371 nan 8.270 nan 0.000 0.445 4 F N 2.737 122.428 119.950 -0.430 0.000 2.347 4 F HA 0.447 4.974 4.527 -0.000 0.000 0.366 4 F C -0.676 174.866 175.800 -0.430 0.000 1.107 4 F CA -0.522 57.328 58.000 -0.249 0.000 1.058 4 F CB 0.520 39.531 39.000 0.019 0.000 1.236 4 F HN 0.396 nan 8.300 nan 0.000 0.456 5 F N 1.268 121.318 119.950 0.167 0.000 2.561 5 F HA 0.324 4.851 4.527 -0.000 0.000 0.321 5 F C 0.353 176.202 175.800 0.082 0.000 1.065 5 F CA -1.385 56.672 58.000 0.096 0.000 0.934 5 F CB 1.125 40.153 39.000 0.046 0.000 1.215 5 F HN 0.302 nan 8.300 nan 0.000 0.471 6 N N 2.943 121.804 118.700 0.268 0.000 2.468 6 N HA 0.022 4.761 4.740 -0.000 0.000 0.265 6 N C 1.155 176.722 175.510 0.094 0.000 1.199 6 N CA 0.084 53.218 53.050 0.140 0.000 0.928 6 N CB 0.779 39.331 38.487 0.108 0.000 1.059 6 N HN 0.819 nan 8.380 nan 0.000 0.467 7 I N 2.679 123.256 120.570 0.012 0.000 2.916 7 I HA -0.138 4.032 4.170 -0.000 0.000 0.267 7 I C 1.533 177.601 176.117 -0.082 0.000 1.263 7 I CA 0.961 62.224 61.300 -0.060 0.000 1.471 7 I CB -0.158 37.707 38.000 -0.225 0.000 1.089 7 I HN 0.561 nan 8.210 nan 0.000 0.468 8 I N -0.037 120.496 120.570 -0.061 0.000 3.300 8 I HA 0.152 4.322 4.170 -0.000 0.000 0.279 8 I C 1.350 177.480 176.117 0.022 0.000 1.172 8 I CA 0.617 61.909 61.300 -0.013 0.000 1.431 8 I CB -0.280 37.709 38.000 -0.019 0.000 1.240 8 I HN 0.132 nan 8.210 nan 0.000 0.453 9 D N 0.936 121.350 120.400 0.024 0.000 2.395 9 D HA 0.180 4.820 4.640 -0.000 0.000 0.213 9 D C 1.689 178.002 176.300 0.023 0.000 1.110 9 D CA 0.345 54.361 54.000 0.027 0.000 0.835 9 D CB 0.310 41.130 40.800 0.034 0.000 0.965 9 D HN 0.502 nan 8.370 nan 0.000 0.505 10 G N 0.671 109.484 108.800 0.023 0.000 2.186 10 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.266 10 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.266 10 G C 0.487 175.427 174.900 0.067 0.000 0.982 10 G CA 0.875 45.965 45.100 -0.016 0.000 0.670 10 G HN 0.850 nan 8.290 nan 0.000 0.533 11 S N 0.841 116.620 115.700 0.131 0.000 2.592 11 S HA 0.639 5.109 4.470 -0.000 0.000 0.271 11 S C -1.719 173.064 174.600 0.304 0.000 1.326 11 S CA -0.981 57.328 58.200 0.182 0.000 1.024 11 S CB 2.132 65.398 63.200 0.110 0.000 0.921 11 S HN 0.331 nan 8.310 nan 0.000 0.527 12 P HA 0.162 nan 4.420 nan 0.000 0.271 12 P C -0.540 176.799 177.300 0.066 0.000 1.216 12 P CA -0.340 62.866 63.100 0.176 0.000 0.771 12 P CB 0.360 32.130 31.700 0.117 0.000 0.864 13 L N 2.883 124.098 121.223 -0.013 0.000 2.410 13 L HA 0.168 4.508 4.340 -0.000 0.000 0.273 13 L C 1.156 177.877 176.870 -0.248 0.000 1.152 13 L CA -0.083 54.672 54.840 -0.143 0.000 0.855 13 L CB -0.246 41.601 42.059 -0.353 0.000 1.129 13 L HN 0.402 nan 8.230 nan 0.000 0.463 14 N N 2.213 120.802 118.700 -0.185 0.000 2.527 14 N HA 0.187 4.927 4.740 -0.000 0.000 0.236 14 N C 0.249 175.640 175.510 -0.199 0.000 0.999 14 N CA -0.258 52.708 53.050 -0.141 0.000 0.935 14 N CB 0.421 38.848 38.487 -0.100 0.000 1.132 14 N HN 0.319 nan 8.380 nan 0.000 0.511 15 F N 0.665 120.549 119.950 -0.110 0.000 2.722 15 F HA 0.016 4.542 4.527 -0.000 0.000 0.298 15 F C 1.400 177.166 175.800 -0.058 0.000 1.175 15 F CA 0.255 58.195 58.000 -0.100 0.000 1.462 15 F CB 0.184 39.084 39.000 -0.167 0.000 1.111 15 F HN 0.440 nan 8.300 nan 0.000 0.592 16 D N -0.067 120.358 120.400 0.041 0.000 2.312 16 D HA -0.119 4.521 4.640 -0.000 0.000 0.211 16 D C 1.545 177.778 176.300 -0.112 0.000 0.964 16 D CA 0.927 54.916 54.000 -0.018 0.000 0.877 16 D CB -0.224 40.554 40.800 -0.037 0.000 0.924 16 D HN 0.302 nan 8.370 nan 0.000 0.515 17 D N 0.391 120.632 120.400 -0.266 0.000 2.348 17 D HA 0.064 4.704 4.640 -0.000 0.000 0.211 17 D C 0.844 176.933 176.300 -0.352 0.000 0.998 17 D CA 0.118 53.769 54.000 -0.581 0.000 0.873 17 D CB 0.218 40.159 40.800 -1.432 0.000 0.925 17 D HN 0.047 nan 8.370 nan 0.000 0.524 18 A N 0.796 123.593 122.820 -0.039 0.000 2.425 18 A HA 0.235 4.555 4.320 -0.000 0.000 0.242 18 A C 0.714 178.383 177.584 0.142 0.000 1.077 18 A CA -0.193 51.953 52.037 0.180 0.000 0.781 18 A CB 0.205 19.415 19.000 0.349 0.000 1.020 18 A HN 0.050 nan 8.150 nan 0.000 0.494 19 M N 1.503 121.209 119.600 0.175 0.000 2.250 19 M HA 0.031 4.511 4.480 -0.000 0.000 0.325 19 M C 1.699 178.062 176.300 0.104 0.000 1.084 19 M CA -0.152 55.226 55.300 0.129 0.000 1.161 19 M CB 0.434 33.108 32.600 0.124 0.000 1.481 19 M HN 0.940 nan 8.290 nan 0.000 0.449 20 E N 2.208 122.454 120.200 0.076 0.000 2.106 20 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 20 E C -0.002 176.634 176.600 0.059 0.000 0.984 20 E CA 1.161 57.597 56.400 0.059 0.000 0.806 20 E CB -0.587 29.139 29.700 0.043 0.000 0.750 20 E HN 0.803 nan 8.360 nan 0.000 0.458 21 E N 0.013 120.250 120.200 0.062 0.000 2.319 21 E HA 0.415 4.765 4.350 -0.000 0.000 0.268 21 E C 0.514 177.158 176.600 0.073 0.000 1.050 21 E CA -0.290 56.145 56.400 0.058 0.000 0.878 21 E CB 0.955 30.684 29.700 0.049 0.000 1.066 21 E HN 0.155 nan 8.360 nan 0.000 0.406 22 G N 2.388 111.229 108.800 0.069 0.000 2.198 22 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 22 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 22 G C 0.619 175.579 174.900 0.099 0.000 1.025 22 G CA 0.769 45.920 45.100 0.085 0.000 0.769 22 G HN 0.730 nan 8.290 nan 0.000 0.507 23 R N -0.799 119.750 120.500 0.083 0.000 2.476 23 R HA 0.389 4.729 4.340 -0.000 0.000 0.276 23 R C 0.950 177.274 176.300 0.040 0.000 0.941 23 R CA 0.832 56.979 56.100 0.078 0.000 1.088 23 R CB 0.117 30.468 30.300 0.085 0.000 1.216 23 R HN 0.314 nan 8.270 nan 0.000 0.533 24 D N 0.018 120.441 120.400 0.039 0.000 2.469 24 D HA -0.016 4.624 4.640 -0.000 0.000 0.215 24 D C 0.271 176.588 176.300 0.028 0.000 1.154 24 D CA -0.148 53.865 54.000 0.022 0.000 0.832 24 D CB 0.581 41.391 40.800 0.018 0.000 1.008 24 D HN 0.188 nan 8.370 nan 0.000 0.506 25 T N -2.433 112.149 114.554 0.046 0.000 2.813 25 T HA 0.076 4.426 4.350 -0.000 0.000 0.297 25 T C 1.175 175.892 174.700 0.027 0.000 1.036 25 T CA -0.519 61.613 62.100 0.053 0.000 1.044 25 T CB 1.407 70.334 68.868 0.098 0.000 0.993 25 T HN -0.187 nan 8.240 nan 0.000 0.535 26 E N 0.880 121.090 120.200 0.016 0.000 2.153 26 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 26 E C 2.406 178.989 176.600 -0.028 0.000 0.988 26 E CA 1.465 57.861 56.400 -0.006 0.000 0.811 26 E CB -0.864 28.823 29.700 -0.022 0.000 0.746 26 E HN 0.835 nan 8.360 nan 0.000 0.466 27 A N 0.836 123.596 122.820 -0.100 0.000 1.873 27 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 27 A C 2.613 180.170 177.584 -0.046 0.000 1.186 27 A CA 1.384 53.283 52.037 -0.229 0.000 0.616 27 A CB -0.622 17.944 19.000 -0.723 0.000 0.823 27 A HN 0.137 nan 8.150 nan 0.000 0.442 28 V N 0.338 120.254 119.914 0.002 0.000 2.295 28 V HA -0.281 3.838 4.120 -0.000 0.000 0.246 28 V C 2.448 178.564 176.094 0.036 0.000 1.049 28 V CA 2.361 64.688 62.300 0.046 0.000 1.024 28 V CB -0.741 31.109 31.823 0.046 0.000 0.648 28 V HN 0.549 nan 8.190 nan 0.000 0.447 29 K N -0.509 119.899 120.400 0.013 0.000 2.009 29 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 29 K C 2.252 178.851 176.600 -0.001 0.000 1.049 29 K CA 2.088 58.366 56.287 -0.015 0.000 0.929 29 K CB -0.435 32.063 32.500 -0.004 0.000 0.714 29 K HN 0.531 nan 8.250 nan 0.000 0.440 30 H N 0.117 119.162 119.070 -0.042 0.000 2.352 30 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 30 H C 1.841 177.159 175.328 -0.016 0.000 1.097 30 H CA 1.899 57.924 56.048 -0.038 0.000 1.311 30 H CB -0.229 29.509 29.762 -0.041 0.000 1.377 30 H HN 0.204 nan 8.280 nan 0.000 0.504 31 F N 0.551 120.431 119.950 -0.116 0.000 2.102 31 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 31 F C 1.957 177.658 175.800 -0.166 0.000 1.105 31 F CA 1.348 59.252 58.000 -0.161 0.000 1.239 31 F CB -0.501 38.403 39.000 -0.160 0.000 0.991 31 F HN 0.167 nan 8.300 nan 0.000 0.474 32 L N -0.074 120.968 121.223 -0.302 0.000 2.275 32 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 32 L C 2.379 179.072 176.870 -0.294 0.000 1.119 32 L CA 1.613 56.235 54.840 -0.363 0.000 0.790 32 L CB -0.633 41.223 42.059 -0.338 0.000 0.919 32 L HN 0.315 nan 8.230 nan 0.000 0.443 33 E N -0.266 119.759 120.200 -0.290 0.000 2.127 33 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 33 E C 1.886 178.301 176.600 -0.308 0.000 0.964 33 E CA 1.393 57.636 56.400 -0.262 0.000 0.832 33 E CB 0.338 29.910 29.700 -0.214 0.000 0.790 33 E HN 0.443 nan 8.360 nan 0.000 0.465 34 T N -4.348 109.960 114.554 -0.411 0.000 2.969 34 T HA 0.314 4.664 4.350 -0.000 0.000 0.250 34 T C 1.411 175.913 174.700 -0.331 0.000 1.021 34 T CA 0.568 62.446 62.100 -0.370 0.000 1.003 34 T CB 0.947 69.531 68.868 -0.474 0.000 1.040 34 T HN 0.272 nan 8.240 nan 0.000 0.492 35 G N 2.261 110.792 108.800 -0.448 0.000 2.157 35 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 35 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 35 G C -0.231 174.647 174.900 -0.038 0.000 0.979 35 G CA 0.216 45.040 45.100 -0.460 0.000 0.650 35 G HN 1.009 nan 8.290 nan 0.000 0.529 36 E N -0.138 120.098 120.200 0.060 0.000 2.179 36 E HA 0.590 4.940 4.350 -0.000 0.000 0.275 36 E C -0.567 176.264 176.600 0.386 0.000 0.945 36 E CA -1.238 55.301 56.400 0.232 0.000 0.792 36 E CB 1.393 31.190 29.700 0.162 0.000 1.125 36 E HN 0.037 nan 8.360 nan 0.000 0.397 37 N N 3.157 122.029 118.700 0.287 0.000 2.462 37 N HA 0.015 4.755 4.740 -0.000 0.000 0.242 37 N C 0.652 176.218 175.510 0.092 0.000 1.010 37 N CA -0.585 52.544 53.050 0.132 0.000 0.939 37 N CB 1.629 40.137 38.487 0.036 0.000 1.127 37 N HN 0.564 nan 8.380 nan 0.000 0.509 38 V N 2.560 122.470 119.914 -0.006 0.000 3.078 38 V HA -0.060 4.060 4.120 -0.000 0.000 0.265 38 V C 0.976 177.073 176.094 0.004 0.000 1.122 38 V CA 1.093 63.359 62.300 -0.056 0.000 1.141 38 V CB -1.227 30.478 31.823 -0.195 0.000 0.735 38 V HN 0.467 nan 8.190 nan 0.000 0.498 39 Y N 0.675 121.015 120.300 0.067 0.000 2.561 39 Y HA 0.270 4.820 4.550 -0.000 0.000 0.291 39 Y C 1.303 177.258 175.900 0.091 0.000 1.141 39 Y CA -0.893 57.246 58.100 0.065 0.000 1.303 39 Y CB -0.915 37.576 38.460 0.052 0.000 1.015 39 Y HN 0.342 nan 8.280 nan 0.000 0.547 40 N N 2.364 121.209 118.700 0.242 0.000 2.411 40 N HA -0.089 4.651 4.740 -0.000 0.000 0.261 40 N C 0.509 176.152 175.510 0.222 0.000 1.248 40 N CA 0.630 53.815 53.050 0.224 0.000 0.885 40 N CB 0.194 38.818 38.487 0.228 0.000 1.062 40 N HN 0.182 nan 8.380 nan 0.000 0.471 41 E N -0.748 119.600 120.200 0.247 0.000 2.722 41 E HA -0.254 4.096 4.350 -0.000 0.000 0.265 41 E C -0.617 176.095 176.600 0.188 0.000 1.081 41 E CA 0.760 57.314 56.400 0.256 0.000 0.781 41 E CB -1.183 28.691 29.700 0.290 0.000 1.372 41 E HN 0.629 nan 8.360 nan 0.000 0.423 42 D N 0.248 120.754 120.400 0.176 0.000 2.365 42 D HA 0.173 4.813 4.640 -0.000 0.000 0.237 42 D C -1.497 174.870 176.300 0.110 0.000 1.190 42 D CA -2.375 51.718 54.000 0.155 0.000 0.867 42 D CB 1.074 42.006 40.800 0.220 0.000 1.050 42 D HN -0.124 nan 8.370 nan 0.000 0.491 43 P HA -0.171 nan 4.420 nan 0.000 0.217 43 P C 1.015 178.344 177.300 0.049 0.000 1.151 43 P CA 1.005 64.147 63.100 0.071 0.000 0.849 43 P CB 0.319 32.063 31.700 0.072 0.000 0.787 44 E N -0.763 119.467 120.200 0.051 0.000 2.209 44 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 44 E C 1.737 178.334 176.600 -0.006 0.000 0.993 44 E CA 1.278 57.697 56.400 0.031 0.000 0.819 44 E CB -0.421 29.308 29.700 0.048 0.000 0.745 44 E HN 0.455 nan 8.360 nan 0.000 0.477 45 I N -3.391 117.166 120.570 -0.022 0.000 4.181 45 I HA 0.063 4.233 4.170 -0.000 0.000 0.331 45 I C 1.879 177.948 176.117 -0.079 0.000 1.312 45 I CA 0.171 61.406 61.300 -0.107 0.000 1.146 45 I CB -0.263 37.561 38.000 -0.294 0.000 1.074 45 I HN -0.149 nan 8.210 nan 0.000 0.402 46 L N 1.210 122.429 121.223 -0.006 0.000 2.043 46 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 46 L C -0.089 176.728 176.870 -0.089 0.000 1.075 46 L CA 1.864 56.732 54.840 0.047 0.000 0.752 46 L CB -2.003 40.108 42.059 0.087 0.000 0.891 46 L HN 0.246 nan 8.230 nan 0.000 0.432 47 P HA -0.199 nan 4.420 nan 0.000 0.215 47 P C 1.498 178.676 177.300 -0.202 0.000 1.157 47 P CA 1.285 64.298 63.100 -0.145 0.000 0.868 47 P CB 0.023 31.681 31.700 -0.069 0.000 0.788 48 E N -0.524 119.584 120.200 -0.153 0.000 2.106 48 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 48 E C 1.942 178.433 176.600 -0.182 0.000 0.984 48 E CA 1.192 57.503 56.400 -0.149 0.000 0.806 48 E CB -0.399 29.228 29.700 -0.121 0.000 0.750 48 E HN 0.034 nan 8.360 nan 0.000 0.458 49 A N 1.391 124.102 122.820 -0.182 0.000 1.902 49 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 49 A C 2.067 179.443 177.584 -0.346 0.000 1.181 49 A CA 1.806 53.765 52.037 -0.130 0.000 0.623 49 A CB -0.595 18.434 19.000 0.047 0.000 0.818 49 A HN 0.381 nan 8.150 nan 0.000 0.443 50 E N -0.456 119.243 120.200 -0.836 0.000 2.085 50 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 50 E C 1.780 178.028 176.600 -0.587 0.000 0.994 50 E CA 1.415 56.918 56.400 -1.496 0.000 0.801 50 E CB -0.082 28.667 29.700 -1.586 0.000 0.743 50 E HN 0.545 nan 8.360 nan 0.000 0.453 51 E N 0.463 120.455 120.200 -0.347 0.000 2.150 51 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 51 E C 2.295 178.827 176.600 -0.112 0.000 0.985 51 E CA 0.522 56.818 56.400 -0.174 0.000 0.814 51 E CB -0.169 29.451 29.700 -0.134 0.000 0.752 51 E HN 0.405 nan 8.360 nan 0.000 0.466 52 L N -0.167 120.994 121.223 -0.104 0.000 2.017 52 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 52 L C 2.565 179.427 176.870 -0.013 0.000 1.073 52 L CA 1.360 56.171 54.840 -0.048 0.000 0.745 52 L CB -0.515 41.530 42.059 -0.023 0.000 0.894 52 L HN 0.139 nan 8.230 nan 0.000 0.432 53 Y N 0.602 120.852 120.300 -0.083 0.000 2.145 53 Y HA -0.284 4.265 4.550 -0.000 0.000 0.286 53 Y C 2.484 178.391 175.900 0.013 0.000 1.145 53 Y CA 1.370 59.479 58.100 0.015 0.000 1.148 53 Y CB -0.281 38.260 38.460 0.135 0.000 0.981 53 Y HN 0.115 nan 8.280 nan 0.000 0.507 54 A N 0.145 122.989 122.820 0.040 0.000 1.883 54 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 54 A C 2.449 179.972 177.584 -0.102 0.000 1.186 54 A CA 2.020 54.057 52.037 0.001 0.000 0.624 54 A CB -1.712 17.302 19.000 0.024 0.000 0.822 54 A HN 0.606 nan 8.150 nan 0.000 0.444 55 G N -1.859 106.883 108.800 -0.097 0.000 2.408 55 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.215 55 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.215 55 G C 1.489 176.318 174.900 -0.118 0.000 1.156 55 G CA 0.971 46.014 45.100 -0.096 0.000 0.793 55 G HN 0.379 nan 8.290 nan 0.000 0.535 56 M N -0.333 119.181 119.600 -0.143 0.000 2.516 56 M HA 0.145 4.625 4.480 -0.000 0.000 0.259 56 M C 1.795 177.987 176.300 -0.180 0.000 1.146 56 M CA 0.550 55.767 55.300 -0.138 0.000 1.122 56 M CB 0.337 32.876 32.600 -0.102 0.000 1.341 56 M HN 0.345 nan 8.290 nan 0.000 0.478 57 C N -1.289 117.804 119.300 -0.346 0.000 3.095 57 C HA 0.118 4.578 4.460 -0.000 0.000 0.472 57 C C 2.782 177.537 174.990 -0.392 0.000 1.348 57 C CA 0.362 59.147 59.018 -0.389 0.000 2.206 57 C CB -0.560 26.812 27.740 -0.612 0.000 3.088 57 C HN 0.580 nan 8.230 nan 0.000 0.599 58 S N 2.497 117.880 115.700 -0.529 0.000 2.400 58 S HA -0.086 4.384 4.470 -0.000 0.000 0.232 58 S C 1.949 176.518 174.600 -0.051 0.000 1.025 58 S CA 1.931 60.034 58.200 -0.161 0.000 0.993 58 S CB -1.098 62.097 63.200 -0.007 0.000 0.808 58 S HN 0.625 nan 8.310 nan 0.000 0.478 59 G N 0.417 109.162 108.800 -0.092 0.000 2.469 59 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 59 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 59 G C 1.460 176.317 174.900 -0.072 0.000 1.150 59 G CA 1.221 46.278 45.100 -0.071 0.000 0.763 59 G HN 0.670 nan 8.290 nan 0.000 0.561 60 C N -1.350 117.887 119.300 -0.106 0.000 2.558 60 C HA 0.311 4.771 4.460 -0.000 0.000 0.288 60 C C 2.012 176.841 174.990 -0.267 0.000 1.338 60 C CA -0.049 58.849 59.018 -0.198 0.000 1.760 60 C CB -0.525 27.040 27.740 -0.292 0.000 2.159 60 C HN 0.483 nan 8.230 nan 0.000 0.518 61 H N 0.536 119.629 119.070 0.038 0.000 2.586 61 H HA 0.317 4.873 4.556 -0.000 0.000 0.273 61 H C 1.258 176.685 175.328 0.165 0.000 0.997 61 H CA 1.193 57.311 56.048 0.117 0.000 1.177 61 H CB 0.266 30.137 29.762 0.182 0.000 1.471 61 H HN 0.555 nan 8.280 nan 0.000 0.538 62 G N 0.509 109.437 108.800 0.214 0.000 2.690 62 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.686 62 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.686 62 G C 0.355 175.431 174.900 0.294 0.000 1.277 62 G CA 0.041 45.266 45.100 0.209 0.000 0.799 62 G HN 0.420 nan 8.290 nan 0.000 0.613 63 H N 0.249 119.337 119.070 0.029 0.000 2.353 63 H HA -0.064 4.492 4.556 -0.000 0.000 0.298 63 H C 1.586 176.812 175.328 -0.171 0.000 1.103 63 H CA 2.684 58.644 56.048 -0.146 0.000 1.293 63 H CB -0.032 29.455 29.762 -0.459 0.000 1.372 63 H HN 0.565 nan 8.280 nan 0.000 0.501 64 Y N -1.128 119.262 120.300 0.150 0.000 2.720 64 Y HA 0.515 5.065 4.550 -0.000 0.000 0.268 64 Y C 1.181 177.046 175.900 -0.058 0.000 1.142 64 Y CA -0.119 57.944 58.100 -0.062 0.000 1.193 64 Y CB -0.298 38.154 38.460 -0.012 0.000 1.176 64 Y HN 0.355 nan 8.280 nan 0.000 0.542 65 A N 0.683 123.627 122.820 0.207 0.000 2.826 65 A HA -0.306 4.014 4.320 -0.000 0.000 0.274 65 A C 1.783 179.462 177.584 0.158 0.000 1.443 65 A CA 1.377 53.538 52.037 0.207 0.000 0.833 65 A CB -1.626 17.372 19.000 -0.003 0.000 1.023 65 A HN 0.598 nan 8.150 nan 0.000 0.600 66 E N 0.075 120.386 120.200 0.185 0.000 2.481 66 E HA 0.348 4.698 4.350 -0.000 0.000 0.195 66 E C 1.027 177.707 176.600 0.135 0.000 1.047 66 E CA 1.102 57.587 56.400 0.143 0.000 0.867 66 E CB -0.547 29.253 29.700 0.166 0.000 0.858 66 E HN 2.382 nan 8.360 nan 0.000 0.513 67 G N 0.681 109.588 108.800 0.179 0.000 2.712 67 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 67 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 67 G C -0.599 174.366 174.900 0.109 0.000 1.181 67 G CA -0.057 45.143 45.100 0.165 0.000 0.762 67 G HN 0.271 nan 8.290 nan 0.000 0.641 68 K N 0.071 120.508 120.400 0.060 0.000 2.548 68 K HA 0.402 4.722 4.320 -0.000 0.000 0.301 68 K C 2.135 178.726 176.600 -0.015 0.000 1.874 68 K CA 0.276 56.576 56.287 0.022 0.000 1.033 68 K CB -0.310 32.198 32.500 0.014 0.000 3.154 68 K HN 0.979 nan 8.250 nan 0.000 0.919 69 I N 0.222 120.756 120.570 -0.060 0.000 2.876 69 I HA 0.291 4.461 4.170 -0.000 0.000 0.264 69 I C 0.656 176.717 176.117 -0.093 0.000 1.204 69 I CA 0.621 61.881 61.300 -0.066 0.000 1.485 69 I CB 0.118 38.074 38.000 -0.074 0.000 1.103 69 I HN 0.246 nan 8.210 nan 0.000 0.446 70 G N 1.309 109.997 108.800 -0.187 0.000 2.509 70 G HA2 0.663 4.623 3.960 -0.000 0.000 0.328 70 G HA3 0.663 4.623 3.960 -0.000 0.000 0.328 70 G C -2.871 172.030 174.900 0.002 0.000 1.194 70 G CA -1.617 43.348 45.100 -0.225 0.000 0.967 70 G HN 0.066 nan 8.290 nan 0.000 0.488 71 P HA 0.214 nan 4.420 nan 0.000 0.274 71 P C 0.543 178.030 177.300 0.312 0.000 1.237 71 P CA 0.018 63.253 63.100 0.225 0.000 0.793 71 P CB 0.959 32.785 31.700 0.210 0.000 0.977 72 G N 0.867 109.769 108.800 0.171 0.000 2.544 72 G HA2 0.327 4.287 3.960 -0.000 0.000 0.242 72 G HA3 0.327 4.287 3.960 -0.000 0.000 0.242 72 G C 0.448 175.356 174.900 0.012 0.000 1.247 72 G CA -0.501 44.669 45.100 0.118 0.000 0.840 72 G HN 0.490 nan 8.290 nan 0.000 0.578 73 L N 1.120 122.326 121.223 -0.027 0.000 3.184 73 L HA 0.196 4.536 4.340 -0.000 0.000 0.283 73 L C 1.120 177.891 176.870 -0.164 0.000 1.218 73 L CA -0.272 54.482 54.840 -0.143 0.000 1.028 73 L CB 0.210 42.277 42.059 0.014 0.000 1.400 73 L HN 0.610 nan 8.230 nan 0.000 0.591 74 N N -0.624 118.009 118.700 -0.112 0.000 2.238 74 N HA 0.037 4.777 4.740 -0.000 0.000 0.222 74 N C -0.239 175.261 175.510 -0.018 0.000 1.133 74 N CA -0.152 52.878 53.050 -0.034 0.000 0.854 74 N CB 0.117 38.584 38.487 -0.033 0.000 1.041 74 N HN 0.359 nan 8.380 nan 0.000 0.510 75 D N -1.695 118.651 120.400 -0.091 0.000 2.714 75 D HA 0.486 5.126 4.640 -0.000 0.000 0.278 75 D C 0.354 176.693 176.300 0.066 0.000 1.102 75 D CA -0.787 53.198 54.000 -0.025 0.000 1.108 75 D CB 0.559 41.320 40.800 -0.065 0.000 1.444 75 D HN -0.088 nan 8.370 nan 0.000 0.568 76 A N -1.227 121.715 122.820 0.204 0.000 2.239 76 A HA 0.064 4.384 4.320 -0.000 0.000 0.209 76 A C 0.101 177.700 177.584 0.026 0.000 1.171 76 A CA 0.436 52.626 52.037 0.255 0.000 0.768 76 A CB -0.965 18.227 19.000 0.319 0.000 0.790 76 A HN 0.472 nan 8.150 nan 0.000 0.478 77 Y N -1.067 119.077 120.300 -0.260 0.000 2.323 77 Y HA 0.485 5.035 4.550 -0.000 0.000 0.331 77 Y C -1.129 174.488 175.900 -0.471 0.000 1.092 77 Y CA -1.478 56.489 58.100 -0.223 0.000 1.150 77 Y CB 0.582 38.972 38.460 -0.117 0.000 1.200 77 Y HN 0.249 nan 8.280 nan 0.000 0.472 78 W N 4.726 125.427 121.300 -0.998 0.000 2.883 78 W HA 0.348 5.008 4.660 -0.000 0.000 0.335 78 W C 0.833 176.814 176.519 -0.896 0.000 1.083 78 W CA -0.662 56.282 57.345 -0.669 0.000 1.233 78 W CB 2.059 31.360 29.460 -0.265 0.000 1.412 78 W HN 0.457 nan 8.180 nan 0.000 0.490 79 T N 0.455 114.855 114.554 -0.257 0.000 2.821 79 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 79 T C -0.109 174.329 174.700 -0.437 0.000 1.046 79 T CA 1.377 63.298 62.100 -0.299 0.000 1.139 79 T CB -0.315 68.372 68.868 -0.302 0.000 0.871 79 T HN 0.152 nan 8.240 nan 0.000 0.454 80 Y N 1.401 121.742 120.300 0.069 0.000 2.587 80 Y HA 0.294 4.844 4.550 -0.000 0.000 0.328 80 Y C -1.596 174.314 175.900 0.016 0.000 0.980 80 Y CA -3.159 54.968 58.100 0.044 0.000 1.272 80 Y CB 1.188 39.672 38.460 0.040 0.000 1.094 80 Y HN 0.007 nan 8.280 nan 0.000 0.503 81 P HA -0.249 nan 4.420 nan 0.000 0.218 81 P C 1.504 178.804 177.300 -0.000 0.000 1.152 81 P CA 2.031 65.171 63.100 0.067 0.000 0.857 81 P CB 0.234 31.975 31.700 0.068 0.000 0.787 82 G N -0.346 108.460 108.800 0.009 0.000 2.535 82 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 82 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 82 G C 1.379 176.175 174.900 -0.174 0.000 1.122 82 G CA 0.152 45.227 45.100 -0.041 0.000 0.769 82 G HN 0.249 nan 8.290 nan 0.000 0.549 83 N N 1.095 119.591 118.700 -0.340 0.000 2.571 83 N HA -0.028 4.712 4.740 -0.000 0.000 0.189 83 N C 2.046 176.848 175.510 -1.181 0.000 1.154 83 N CA 0.883 53.486 53.050 -0.745 0.000 0.907 83 N CB 0.019 37.978 38.487 -0.880 0.000 0.977 83 N HN 0.771 nan 8.380 nan 0.000 0.449 84 E N -0.424 119.334 120.200 -0.737 0.000 2.427 84 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 84 E C 0.289 176.849 176.600 -0.066 0.000 1.028 84 E CA 0.373 56.572 56.400 -0.334 0.000 0.864 84 E CB -0.079 29.656 29.700 0.058 0.000 0.813 84 E HN 0.127 nan 8.360 nan 0.000 0.514 85 T N -1.919 112.558 114.554 -0.127 0.000 2.925 85 T HA 0.197 4.547 4.350 -0.000 0.000 0.285 85 T C 0.278 174.966 174.700 -0.019 0.000 1.021 85 T CA -0.830 61.271 62.100 0.002 0.000 1.042 85 T CB 1.783 70.659 68.868 0.013 0.000 1.037 85 T HN -0.220 nan 8.240 nan 0.000 0.481 86 D N 1.042 121.499 120.400 0.094 0.000 2.269 86 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 86 D C 2.134 178.649 176.300 0.359 0.000 0.963 86 D CA 0.530 54.626 54.000 0.160 0.000 0.864 86 D CB -0.000 40.935 40.800 0.226 0.000 0.936 86 D HN 0.377 nan 8.370 nan 0.000 0.505 87 V N 0.822 120.918 119.914 0.303 0.000 2.358 87 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 87 V C 2.520 178.810 176.094 0.328 0.000 1.047 87 V CA 1.983 64.487 62.300 0.340 0.000 1.035 87 V CB -0.720 31.088 31.823 -0.024 0.000 0.658 87 V HN 0.224 nan 8.190 nan 0.000 0.452 88 G N -0.319 108.562 108.800 0.135 0.000 2.402 88 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 88 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 88 G C 1.565 176.490 174.900 0.042 0.000 1.162 88 G CA 1.004 46.144 45.100 0.067 0.000 0.777 88 G HN 0.416 nan 8.290 nan 0.000 0.539 89 L N -0.109 121.097 121.223 -0.028 0.000 2.046 89 L HA 0.079 4.419 4.340 -0.000 0.000 0.208 89 L C 2.451 179.357 176.870 0.061 0.000 1.077 89 L CA 1.709 56.497 54.840 -0.086 0.000 0.747 89 L CB -0.763 41.181 42.059 -0.191 0.000 0.896 89 L HN 0.238 nan 8.230 nan 0.000 0.432 90 F N -0.266 119.733 119.950 0.082 0.000 2.095 90 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 90 F C 2.461 178.375 175.800 0.190 0.000 1.104 90 F CA 1.893 59.980 58.000 0.146 0.000 1.232 90 F CB -0.526 38.674 39.000 0.334 0.000 0.987 90 F HN 0.106 nan 8.300 nan 0.000 0.475 91 S N -0.365 115.513 115.700 0.297 0.000 2.368 91 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 91 S C 1.946 176.553 174.600 0.013 0.000 1.030 91 S CA 1.761 60.071 58.200 0.183 0.000 0.999 91 S CB -0.737 62.630 63.200 0.280 0.000 0.844 91 S HN 0.500 nan 8.310 nan 0.000 0.459 92 T N 2.520 117.061 114.554 -0.022 0.000 2.708 92 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 92 T C 1.699 176.346 174.700 -0.089 0.000 1.037 92 T CA 1.045 63.098 62.100 -0.079 0.000 1.146 92 T CB -0.378 68.445 68.868 -0.076 0.000 0.865 92 T HN 0.118 nan 8.240 nan 0.000 0.435 93 L N -0.356 120.797 121.223 -0.115 0.000 2.056 93 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 93 L C 2.108 178.869 176.870 -0.182 0.000 1.078 93 L CA 1.536 56.292 54.840 -0.140 0.000 0.749 93 L CB -0.893 41.081 42.059 -0.142 0.000 0.901 93 L HN 0.286 nan 8.230 nan 0.000 0.433 94 Y N -0.097 119.960 120.300 -0.406 0.000 2.133 94 Y HA -0.105 4.445 4.550 -0.000 0.000 0.287 94 Y C 2.256 178.114 175.900 -0.070 0.000 1.134 94 Y CA 1.835 59.739 58.100 -0.326 0.000 1.133 94 Y CB -0.377 37.704 38.460 -0.631 0.000 0.987 94 Y HN 0.124 nan 8.280 nan 0.000 0.502 95 G N -0.941 107.908 108.800 0.082 0.000 2.939 95 G HA2 0.371 4.331 3.960 -0.000 0.000 0.210 95 G HA3 0.371 4.331 3.960 -0.000 0.000 0.210 95 G C 0.511 175.405 174.900 -0.010 0.000 1.160 95 G CA 0.404 45.553 45.100 0.083 0.000 0.770 95 G HN 0.831 nan 8.290 nan 0.000 0.543 96 G N -1.186 107.575 108.800 -0.066 0.000 2.795 96 G HA2 0.357 4.317 3.960 -0.000 0.000 0.664 96 G HA3 0.357 4.317 3.960 -0.000 0.000 0.664 96 G C 0.232 175.078 174.900 -0.090 0.000 1.381 96 G CA -0.176 44.875 45.100 -0.081 0.000 0.853 96 G HN 1.229 nan 8.290 nan 0.000 0.545 97 A N -0.942 121.833 122.820 -0.074 0.000 3.474 97 A HA 1.056 5.376 4.320 -0.000 0.000 0.187 97 A C 1.063 178.638 177.584 -0.015 0.000 1.195 97 A CA 1.326 53.303 52.037 -0.100 0.000 1.405 97 A CB 0.364 19.343 19.000 -0.035 0.000 1.629 97 A HN 2.623 nan 8.150 nan 0.000 0.632 98 T N -4.139 110.449 114.554 0.056 0.000 2.927 98 T HA 0.611 4.961 4.350 -0.000 0.000 0.286 98 T C 0.922 175.653 174.700 0.051 0.000 1.040 98 T CA 0.624 62.760 62.100 0.061 0.000 1.010 98 T CB 0.949 69.877 68.868 0.100 0.000 1.177 98 T HN 2.541 nan 8.240 nan 0.000 0.546 99 G N 1.114 109.935 108.800 0.034 0.000 2.583 99 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.292 99 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.292 99 G C 0.624 175.523 174.900 -0.001 0.000 1.203 99 G CA 0.652 45.764 45.100 0.019 0.000 0.987 99 G HN 0.929 nan 8.290 nan 0.000 0.554 100 Q N -0.435 119.361 119.800 -0.007 0.000 2.444 100 Q HA 0.273 4.613 4.340 -0.000 0.000 0.206 100 Q C 1.307 177.291 176.000 -0.027 0.000 0.948 100 Q CA 0.490 56.277 55.803 -0.027 0.000 0.946 100 Q CB 0.235 28.950 28.738 -0.038 0.000 1.027 100 Q HN 0.401 nan 8.270 nan 0.000 0.513 101 M N 1.228 120.828 119.600 -0.001 0.000 2.923 101 M HA 0.286 4.766 4.480 -0.000 0.000 0.311 101 M C -0.129 176.153 176.300 -0.030 0.000 1.376 101 M CA -0.374 54.934 55.300 0.012 0.000 1.468 101 M CB 0.145 32.791 32.600 0.076 0.000 1.151 101 M HN 0.011 nan 8.290 nan 0.000 0.517 102 G N 3.681 112.435 108.800 -0.075 0.000 2.557 102 G HA2 0.663 4.623 3.960 -0.000 0.000 0.302 102 G HA3 0.663 4.623 3.960 -0.000 0.000 0.302 102 G C -2.888 171.903 174.900 -0.180 0.000 1.311 102 G CA -1.445 43.583 45.100 -0.121 0.000 1.030 102 G HN 0.445 nan 8.290 nan 0.000 0.509 103 P HA 0.140 nan 4.420 nan 0.000 0.268 103 P C 0.455 177.440 177.300 -0.525 0.000 1.205 103 P CA 0.017 62.882 63.100 -0.391 0.000 0.771 103 P CB 0.674 32.066 31.700 -0.514 0.000 0.858 104 M N 1.240 120.570 119.600 -0.450 0.000 2.371 104 M HA 0.084 4.564 4.480 -0.000 0.000 0.246 104 M C 1.486 177.570 176.300 -0.359 0.000 1.103 104 M CA 0.315 55.399 55.300 -0.361 0.000 1.010 104 M CB -0.640 31.839 32.600 -0.202 0.000 1.457 104 M HN 0.577 nan 8.290 nan 0.000 0.486 105 W N -0.026 121.010 121.300 -0.441 0.000 2.387 105 W HA 0.007 4.667 4.660 -0.000 0.000 0.272 105 W C 1.243 177.633 176.519 -0.214 0.000 1.224 105 W CA 1.002 58.087 57.345 -0.432 0.000 1.210 105 W CB -1.554 27.398 29.460 -0.847 0.000 1.125 105 W HN 0.281 nan 8.180 nan 0.000 0.572 106 G N 0.401 108.928 108.800 -0.454 0.000 2.623 106 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.214 106 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.214 106 G C 1.438 176.257 174.900 -0.135 0.000 1.138 106 G CA 0.945 45.884 45.100 -0.269 0.000 0.794 106 G HN 0.288 nan 8.290 nan 0.000 0.535 107 S N -0.802 114.805 115.700 -0.155 0.000 2.575 107 S HA 0.388 4.858 4.470 -0.000 0.000 0.230 107 S C 0.403 174.979 174.600 -0.041 0.000 1.062 107 S CA -0.291 57.852 58.200 -0.095 0.000 0.913 107 S CB 0.416 63.540 63.200 -0.128 0.000 0.837 107 S HN 0.100 nan 8.310 nan 0.000 0.487 108 L N 2.365 123.574 121.223 -0.023 0.000 2.346 108 L HA 0.491 4.831 4.340 -0.000 0.000 0.274 108 L C 0.381 177.301 176.870 0.083 0.000 1.007 108 L CA -0.813 54.039 54.840 0.022 0.000 0.818 108 L CB 1.891 43.958 42.059 0.013 0.000 1.284 108 L HN 0.115 nan 8.230 nan 0.000 0.424 109 T N -1.373 113.238 114.554 0.096 0.000 2.828 109 T HA 0.207 4.557 4.350 -0.000 0.000 0.290 109 T C 1.162 175.976 174.700 0.189 0.000 1.019 109 T CA -0.702 61.481 62.100 0.138 0.000 1.031 109 T CB 1.038 69.972 68.868 0.110 0.000 1.001 109 T HN 0.313 nan 8.240 nan 0.000 0.531 110 L N 0.843 122.210 121.223 0.240 0.000 2.042 110 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 110 L C 2.454 179.469 176.870 0.240 0.000 1.076 110 L CA 1.909 56.935 54.840 0.310 0.000 0.749 110 L CB -1.301 40.929 42.059 0.286 0.000 0.893 110 L HN 0.935 nan 8.230 nan 0.000 0.432 111 D N -0.845 119.668 120.400 0.188 0.000 2.117 111 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 111 D C 2.048 178.456 176.300 0.180 0.000 0.987 111 D CA 1.112 55.236 54.000 0.207 0.000 0.829 111 D CB 0.130 41.043 40.800 0.188 0.000 0.961 111 D HN 0.407 nan 8.370 nan 0.000 0.460 112 E N -0.568 119.704 120.200 0.121 0.000 2.153 112 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 112 E C 2.203 178.856 176.600 0.089 0.000 0.988 112 E CA 0.649 57.091 56.400 0.070 0.000 0.811 112 E CB -0.077 29.651 29.700 0.048 0.000 0.746 112 E HN 0.433 nan 8.360 nan 0.000 0.466 113 M N 0.375 120.055 119.600 0.132 0.000 2.117 113 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 113 M C 2.266 178.648 176.300 0.136 0.000 1.065 113 M CA 1.378 56.758 55.300 0.134 0.000 1.114 113 M CB -0.200 32.517 32.600 0.195 0.000 1.361 113 M HN 0.149 nan 8.290 nan 0.000 0.408 114 L N -0.739 120.575 121.223 0.152 0.000 2.141 114 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 114 L C 2.569 179.563 176.870 0.207 0.000 1.094 114 L CA 1.166 56.080 54.840 0.124 0.000 0.763 114 L CB -0.570 41.559 42.059 0.116 0.000 0.908 114 L HN 0.290 nan 8.230 nan 0.000 0.437 115 R N -0.761 119.819 120.500 0.134 0.000 2.090 115 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 115 R C 2.265 178.612 176.300 0.077 0.000 1.110 115 R CA 1.694 57.783 56.100 -0.018 0.000 0.973 115 R CB -0.595 29.594 30.300 -0.187 0.000 0.869 115 R HN 0.303 nan 8.270 nan 0.000 0.440 116 T N 1.453 116.066 114.554 0.099 0.000 2.746 116 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 116 T C 1.886 176.699 174.700 0.188 0.000 1.039 116 T CA 1.328 63.525 62.100 0.162 0.000 1.142 116 T CB -0.087 68.860 68.868 0.132 0.000 0.866 116 T HN 0.156 nan 8.240 nan 0.000 0.444 117 M N 0.973 120.645 119.600 0.119 0.000 2.108 117 M HA -0.069 4.411 4.480 -0.000 0.000 0.261 117 M C 2.781 179.115 176.300 0.058 0.000 1.066 117 M CA 1.565 56.902 55.300 0.061 0.000 1.107 117 M CB -0.463 32.148 32.600 0.019 0.000 1.356 117 M HN 0.313 nan 8.290 nan 0.000 0.406 118 A N -0.117 122.776 122.820 0.122 0.000 1.908 118 A HA -0.244 4.075 4.320 -0.000 0.000 0.218 118 A C 2.062 179.750 177.584 0.173 0.000 1.181 118 A CA 1.453 53.580 52.037 0.151 0.000 0.627 118 A CB -1.348 17.773 19.000 0.202 0.000 0.818 118 A HN 0.825 nan 8.150 nan 0.000 0.445 119 W N 0.581 121.890 121.300 0.014 0.000 2.381 119 W HA -0.148 4.512 4.660 -0.000 0.000 0.301 119 W C 1.816 178.292 176.519 -0.072 0.000 1.205 119 W CA 1.859 59.196 57.345 -0.013 0.000 1.285 119 W CB -0.090 29.345 29.460 -0.041 0.000 1.133 119 W HN 0.213 nan 8.180 nan 0.000 0.521 120 V N 1.702 121.572 119.914 -0.073 0.000 2.332 120 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 120 V C 2.617 178.578 176.094 -0.221 0.000 1.055 120 V CA 1.865 64.051 62.300 -0.191 0.000 1.038 120 V CB -0.802 30.997 31.823 -0.040 0.000 0.651 120 V HN 0.071 nan 8.190 nan 0.000 0.450 121 R N -0.508 119.877 120.500 -0.193 0.000 2.115 121 R HA -0.143 4.197 4.340 -0.000 0.000 0.230 121 R C 2.179 178.501 176.300 0.036 0.000 1.111 121 R CA 1.544 57.515 56.100 -0.214 0.000 0.976 121 R CB -1.077 29.069 30.300 -0.257 0.000 0.870 121 R HN 0.667 nan 8.270 nan 0.000 0.445 122 H N 0.666 119.649 119.070 -0.144 0.000 2.457 122 H HA 0.074 4.630 4.556 -0.000 0.000 0.294 122 H C 1.644 176.823 175.328 -0.248 0.000 1.064 122 H CA 1.086 57.064 56.048 -0.117 0.000 1.330 122 H CB -0.048 29.456 29.762 -0.430 0.000 1.395 122 H HN 0.040 nan 8.280 nan 0.000 0.541 123 L N -0.124 120.768 121.223 -0.551 0.000 2.599 123 L HA -0.036 4.304 4.340 -0.000 0.000 0.230 123 L C 0.285 177.086 176.870 -0.116 0.000 1.141 123 L CA -0.302 54.131 54.840 -0.678 0.000 0.877 123 L CB -0.419 41.158 42.059 -0.803 0.000 1.009 123 L HN 0.278 nan 8.230 nan 0.000 0.447 124 Y N 1.715 122.016 120.300 0.001 0.000 2.810 124 Y HA -0.148 4.402 4.550 -0.000 0.000 0.332 124 Y C 1.603 177.658 175.900 0.258 0.000 1.243 124 Y CA 0.448 58.656 58.100 0.179 0.000 1.537 124 Y CB 0.712 39.382 38.460 0.350 0.000 1.265 124 Y HN 0.079 nan 8.280 nan 0.000 0.572 125 T N 1.667 116.016 114.554 -0.342 0.000 3.044 125 T HA 0.389 4.739 4.350 -0.000 0.000 0.260 125 T C 0.830 175.242 174.700 -0.479 0.000 1.019 125 T CA 0.106 62.037 62.100 -0.282 0.000 0.921 125 T CB -0.320 68.453 68.868 -0.158 0.000 1.053 125 T HN 0.722 nan 8.240 nan 0.000 0.533 126 G N 0.808 108.891 108.800 -1.194 0.000 2.535 126 G HA2 0.396 4.356 3.960 -0.000 0.000 0.282 126 G HA3 0.396 4.356 3.960 -0.000 0.000 0.282 126 G C -0.860 173.953 174.900 -0.146 0.000 1.350 126 G CA -0.576 44.097 45.100 -0.711 0.000 1.039 126 G HN 0.301 nan 8.290 nan 0.000 0.509 127 D N -0.475 119.982 120.400 0.095 0.000 2.383 127 D HA 0.202 4.842 4.640 -0.000 0.000 0.252 127 D C -1.310 175.162 176.300 0.286 0.000 1.166 127 D CA -1.868 52.231 54.000 0.165 0.000 0.879 127 D CB 1.437 42.301 40.800 0.106 0.000 1.164 127 D HN -0.126 nan 8.370 nan 0.000 0.462 128 P HA -0.166 nan 4.420 nan 0.000 0.218 128 P C 0.627 177.948 177.300 0.034 0.000 1.146 128 P CA 1.500 64.755 63.100 0.260 0.000 0.820 128 P CB 0.184 32.077 31.700 0.322 0.000 0.778 129 K N -1.031 119.395 120.400 0.043 0.000 2.365 129 K HA -0.064 4.256 4.320 -0.000 0.000 0.199 129 K C 1.012 177.573 176.600 -0.065 0.000 1.045 129 K CA 0.928 57.205 56.287 -0.018 0.000 0.962 129 K CB -0.252 32.254 32.500 0.011 0.000 0.759 129 K HN 0.221 nan 8.250 nan 0.000 0.469 130 D N 0.749 121.131 120.400 -0.031 0.000 2.354 130 D HA 0.018 4.658 4.640 -0.000 0.000 0.209 130 D C 0.250 176.313 176.300 -0.394 0.000 1.015 130 D CA 0.236 54.199 54.000 -0.063 0.000 0.867 130 D CB 0.342 41.231 40.800 0.148 0.000 0.933 130 D HN 0.072 nan 8.370 nan 0.000 0.520 131 A N 1.499 123.907 122.820 -0.687 0.000 2.981 131 A HA 0.163 4.483 4.320 -0.000 0.000 0.280 131 A C 1.587 178.314 177.584 -1.428 0.000 1.743 131 A CA -0.149 50.847 52.037 -1.734 0.000 1.430 131 A CB -0.443 17.680 19.000 -1.460 0.000 1.085 131 A HN 0.084 nan 8.150 nan 0.000 0.597 132 S N 0.471 115.560 115.700 -1.018 0.000 2.474 132 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 132 S C 1.230 175.633 174.600 -0.329 0.000 0.997 132 S CA 1.012 58.935 58.200 -0.463 0.000 0.949 132 S CB -0.707 62.392 63.200 -0.169 0.000 0.766 132 S HN 1.026 nan 8.310 nan 0.000 0.517 133 W N 0.159 121.386 121.300 -0.120 0.000 3.180 133 W HA 0.647 5.307 4.660 -0.000 0.000 0.254 133 W C -0.136 176.338 176.519 -0.076 0.000 1.318 133 W CA -0.924 56.368 57.345 -0.089 0.000 1.608 133 W CB -0.356 29.043 29.460 -0.103 0.000 1.124 133 W HN 0.023 nan 8.180 nan 0.000 0.694 134 L N 2.429 123.380 121.223 -0.453 0.000 2.322 134 L HA 0.434 4.774 4.340 -0.000 0.000 0.279 134 L C 1.074 177.856 176.870 -0.147 0.000 1.036 134 L CA -0.997 53.694 54.840 -0.248 0.000 0.807 134 L CB 1.338 43.147 42.059 -0.416 0.000 1.226 134 L HN 0.081 nan 8.230 nan 0.000 0.433 135 T N -1.545 112.980 114.554 -0.048 0.000 2.788 135 T HA 0.185 4.535 4.350 -0.000 0.000 0.287 135 T C 0.739 175.418 174.700 -0.035 0.000 1.007 135 T CA -0.365 61.718 62.100 -0.028 0.000 1.005 135 T CB 0.481 69.355 68.868 0.010 0.000 1.012 135 T HN 0.577 nan 8.240 nan 0.000 0.530 136 D N 0.331 120.717 120.400 -0.023 0.000 2.144 136 D HA -0.052 4.588 4.640 -0.000 0.000 0.199 136 D C 1.984 178.288 176.300 0.007 0.000 0.984 136 D CA 1.212 55.202 54.000 -0.016 0.000 0.834 136 D CB -0.101 40.693 40.800 -0.010 0.000 0.955 136 D HN 0.679 nan 8.370 nan 0.000 0.465 137 E N 0.500 120.710 120.200 0.017 0.000 2.077 137 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 137 E C 2.057 178.689 176.600 0.053 0.000 0.989 137 E CA 0.875 57.294 56.400 0.033 0.000 0.800 137 E CB -0.132 29.588 29.700 0.033 0.000 0.746 137 E HN 0.392 nan 8.360 nan 0.000 0.452 138 Q N 0.380 120.211 119.800 0.052 0.000 2.079 138 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 138 Q C 2.018 178.081 176.000 0.106 0.000 0.974 138 Q CA 1.096 56.951 55.803 0.086 0.000 0.840 138 Q CB -0.105 28.675 28.738 0.070 0.000 0.898 138 Q HN 0.178 nan 8.270 nan 0.000 0.430 139 K N 0.705 121.130 120.400 0.042 0.000 2.032 139 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 139 K C 2.198 178.876 176.600 0.130 0.000 1.048 139 K CA 1.187 57.510 56.287 0.060 0.000 0.927 139 K CB -0.280 32.209 32.500 -0.019 0.000 0.712 139 K HN 0.148 nan 8.250 nan 0.000 0.441 140 A N 1.049 123.919 122.820 0.083 0.000 1.948 140 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 140 A C 2.181 179.820 177.584 0.091 0.000 1.177 140 A CA 2.061 54.142 52.037 0.073 0.000 0.636 140 A CB -0.781 18.248 19.000 0.049 0.000 0.815 140 A HN 0.464 nan 8.150 nan 0.000 0.449 141 G N -2.582 106.291 108.800 0.121 0.000 3.126 141 G HA2 0.350 4.310 3.960 -0.000 0.000 0.224 141 G HA3 0.350 4.310 3.960 -0.000 0.000 0.224 141 G C 0.120 175.118 174.900 0.165 0.000 1.142 141 G CA -0.248 44.923 45.100 0.120 0.000 0.759 141 G HN 0.339 nan 8.290 nan 0.000 0.550 142 F N 1.859 121.844 119.950 0.058 0.000 2.396 142 F HA 0.627 5.154 4.527 -0.000 0.000 0.343 142 F C -0.011 175.816 175.800 0.046 0.000 1.104 142 F CA -0.605 57.438 58.000 0.072 0.000 1.161 142 F CB 2.062 41.111 39.000 0.082 0.000 1.146 142 F HN -0.123 nan 8.300 nan 0.000 0.522 143 T N 7.292 121.248 114.554 -0.998 0.000 2.879 143 T HA 0.471 4.821 4.350 -0.000 0.000 0.290 143 T C -2.845 171.207 174.700 -1.081 0.000 0.993 143 T CA -2.161 59.488 62.100 -0.751 0.000 0.975 143 T CB 1.114 69.753 68.868 -0.381 0.000 0.981 143 T HN 0.366 nan 8.240 nan 0.000 0.439 144 P HA 0.060 nan 4.420 nan 0.000 0.261 144 P C -0.606 176.504 177.300 -0.317 0.000 1.165 144 P CA -0.021 62.883 63.100 -0.328 0.000 0.759 144 P CB -0.005 31.602 31.700 -0.155 0.000 0.772 145 F N 4.081 123.826 119.950 -0.341 0.000 2.496 145 F HA 0.169 4.696 4.527 -0.000 0.000 0.344 145 F C 0.673 176.303 175.800 -0.283 0.000 1.155 145 F CA 0.862 58.654 58.000 -0.346 0.000 1.302 145 F CB 0.521 39.315 39.000 -0.343 0.000 1.159 145 F HN 0.368 nan 8.300 nan 0.000 0.595 146 Q N 5.966 125.054 119.800 -1.188 0.000 2.443 146 Q HA 0.393 4.733 4.340 -0.000 0.000 0.258 146 Q C -3.057 172.353 176.000 -0.983 0.000 0.967 146 Q CA -1.588 53.754 55.803 -0.769 0.000 0.951 146 Q CB 1.291 29.772 28.738 -0.428 0.000 1.459 146 Q HN 0.432 nan 8.270 nan 0.000 0.415 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P CA 0.000 62.767 63.100 -0.556 0.000 0.800 147 P CB 0.000 31.331 31.700 -0.614 0.000 0.726