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 2av9_1_G DATA FIRST_RESID 8 DATA SEQUENCE LREQYLHFQP ISTRWHDNDI YGHVNNVTYY AFFDTAVNTY LIERGGLDIQ DATA SEQUENCE GGEVIGLVVS SSCDYFAPVA FPQRIEXGLR VARLGNSSVQ YELALFLEGQ DATA SEQUENCE REACAAGRFV HVFVERRSSR PVAIPQELRD ALAALQ 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 177.164 176.870 0.490 0.000 1.165 8 L CA 0.000 55.084 54.840 0.407 0.000 0.813 8 L CB 0.000 42.171 42.059 0.187 0.000 0.961 9 R N 1.048 121.692 120.500 0.240 0.000 2.119 9 R HA -0.094 4.246 4.340 -0.000 0.000 0.246 9 R C 2.110 178.583 176.300 0.288 0.000 1.146 9 R CA 2.109 58.202 56.100 -0.012 0.000 0.962 9 R CB -0.414 29.670 30.300 -0.361 0.000 0.863 9 R HN 1.357 nan 8.270 nan 0.000 0.442 10 E N 1.005 121.301 120.200 0.160 0.000 2.396 10 E HA -0.201 4.149 4.350 -0.000 0.000 0.200 10 E C 1.972 178.614 176.600 0.071 0.000 1.023 10 E CA 1.691 58.156 56.400 0.108 0.000 0.857 10 E CB -0.934 28.799 29.700 0.056 0.000 0.775 10 E HN 0.733 nan 8.360 nan 0.000 0.525 11 Q N -1.266 118.571 119.800 0.062 0.000 2.403 11 Q HA 0.380 4.720 4.340 -0.000 0.000 0.203 11 Q C 0.291 176.027 176.000 -0.441 0.000 0.932 11 Q CA 0.334 56.020 55.803 -0.195 0.000 0.945 11 Q CB -0.374 28.194 28.738 -0.283 0.000 1.045 11 Q HN 0.756 nan 8.270 nan 0.000 0.511 12 Y N -1.709 118.586 120.300 -0.009 0.000 2.468 12 Y HA 0.526 5.076 4.550 -0.000 0.000 0.342 12 Y C 0.997 176.761 175.900 -0.227 0.000 1.021 12 Y CA -1.102 56.901 58.100 -0.161 0.000 1.079 12 Y CB 2.075 40.360 38.460 -0.291 0.000 1.226 12 Y HN 0.023 nan 8.280 nan 0.000 0.460 13 L N 0.305 121.481 121.223 -0.078 0.000 2.388 13 L HA 0.135 4.475 4.340 -0.000 0.000 0.209 13 L C -0.292 176.563 176.870 -0.025 0.000 1.061 13 L CA 0.452 55.269 54.840 -0.038 0.000 0.834 13 L CB 0.360 42.405 42.059 -0.025 0.000 1.029 13 L HN 0.660 nan 8.230 nan 0.000 0.473 14 H N -1.229 117.674 119.070 -0.278 0.000 2.637 14 H HA 0.496 5.052 4.556 -0.000 0.000 0.363 14 H C -1.457 173.635 175.328 -0.394 0.000 1.131 14 H CA -0.717 55.216 56.048 -0.193 0.000 1.183 14 H CB 1.334 31.003 29.762 -0.156 0.000 1.637 14 H HN -0.217 nan 8.280 nan 0.000 0.531 15 F N 2.070 121.756 119.950 -0.440 0.000 2.546 15 F HA 0.405 4.932 4.527 -0.000 0.000 0.320 15 F C -0.380 175.204 175.800 -0.359 0.000 1.076 15 F CA -0.650 57.173 58.000 -0.294 0.000 0.928 15 F CB 2.352 41.245 39.000 -0.178 0.000 1.189 15 F HN 0.464 nan 8.300 nan 0.000 0.465 16 Q N 4.224 124.052 119.800 0.046 0.000 2.274 16 Q HA 0.409 4.749 4.340 -0.000 0.000 0.268 16 Q C -2.748 173.273 176.000 0.036 0.000 1.015 16 Q CA -2.193 53.626 55.803 0.027 0.000 0.775 16 Q CB 2.450 31.223 28.738 0.059 0.000 1.256 16 Q HN 0.186 nan 8.270 nan 0.000 0.442 17 P HA 0.268 nan 4.420 nan 0.000 0.274 17 P C -0.794 176.478 177.300 -0.046 0.000 1.231 17 P CA 0.043 63.128 63.100 -0.026 0.000 0.790 17 P CB 1.045 32.731 31.700 -0.024 0.000 0.951 18 I N 0.511 121.013 120.570 -0.113 0.000 2.644 18 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 18 I C 0.089 176.124 176.117 -0.136 0.000 1.180 18 I CA -0.778 60.441 61.300 -0.136 0.000 1.040 18 I CB 2.276 40.105 38.000 -0.285 0.000 1.255 18 I HN 0.298 nan 8.210 nan 0.000 0.422 19 S N 2.836 118.514 115.700 -0.037 0.000 2.537 19 S HA 0.494 4.964 4.470 -0.000 0.000 0.275 19 S C 0.142 174.779 174.600 0.062 0.000 1.272 19 S CA -0.615 57.590 58.200 0.008 0.000 1.050 19 S CB 1.174 64.404 63.200 0.049 0.000 0.961 19 S HN 0.676 nan 8.310 nan 0.000 0.496 20 T N 1.233 115.850 114.554 0.105 0.000 2.882 20 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 20 T C -0.051 174.908 174.700 0.431 0.000 1.014 20 T CA -0.876 61.372 62.100 0.246 0.000 1.049 20 T CB 0.344 69.364 68.868 0.253 0.000 1.001 20 T HN 0.755 nan 8.240 nan 0.000 0.525 21 R N 0.206 120.908 120.500 0.337 0.000 2.832 21 R HA 0.283 4.623 4.340 -0.000 0.000 0.271 21 R C 1.045 177.145 176.300 -0.333 0.000 0.996 21 R CA -1.058 55.131 56.100 0.148 0.000 0.977 21 R CB 1.155 31.518 30.300 0.105 0.000 1.168 21 R HN 0.886 nan 8.270 nan 0.000 0.482 22 W N 2.825 123.566 121.300 -0.933 0.000 2.304 22 W HA -0.294 4.366 4.660 -0.000 0.000 0.315 22 W C 1.045 177.266 176.519 -0.497 0.000 1.233 22 W CA 1.883 58.488 57.345 -1.232 0.000 1.261 22 W CB 0.014 29.088 29.460 -0.643 0.000 1.150 22 W HN 0.670 nan 8.180 nan 0.000 0.494 23 H N 0.477 119.350 119.070 -0.327 0.000 2.539 23 H HA -0.043 4.513 4.556 -0.000 0.000 0.267 23 H C 1.181 176.369 175.328 -0.233 0.000 0.982 23 H CA 0.610 56.476 56.048 -0.304 0.000 1.146 23 H CB -0.029 29.687 29.762 -0.077 0.000 1.382 23 H HN 0.054 nan 8.280 nan 0.000 0.577 24 D N 0.526 120.762 120.400 -0.273 0.000 2.149 24 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 24 D C 0.326 176.457 176.300 -0.281 0.000 0.990 24 D CA 0.781 54.644 54.000 -0.228 0.000 0.839 24 D CB -0.178 40.609 40.800 -0.022 0.000 0.948 24 D HN 0.305 nan 8.370 nan 0.000 0.460 25 N N 1.988 120.495 118.700 -0.321 0.000 2.513 25 N HA 0.062 4.802 4.740 -0.000 0.000 0.268 25 N C 0.038 175.338 175.510 -0.350 0.000 1.180 25 N CA 0.013 52.889 53.050 -0.290 0.000 0.948 25 N CB 0.880 39.164 38.487 -0.338 0.000 1.083 25 N HN 0.202 nan 8.380 nan 0.000 0.455 26 D N 0.076 120.325 120.400 -0.253 0.000 2.507 26 D HA 0.130 4.770 4.640 -0.000 0.000 0.280 26 D C 1.560 177.678 176.300 -0.304 0.000 1.219 26 D CA -0.528 53.306 54.000 -0.276 0.000 1.085 26 D CB 0.184 40.844 40.800 -0.232 0.000 1.134 26 D HN 0.494 nan 8.370 nan 0.000 0.583 27 I N -3.341 116.980 120.570 -0.415 0.000 2.756 27 I HA -0.102 4.068 4.170 -0.000 0.000 0.262 27 I C 0.717 176.559 176.117 -0.460 0.000 1.225 27 I CA 0.815 61.842 61.300 -0.456 0.000 1.472 27 I CB -0.521 37.169 38.000 -0.517 0.000 1.094 27 I HN 0.140 nan 8.210 nan 0.000 0.454 28 Y N 2.056 122.313 120.300 -0.071 0.000 2.466 28 Y HA 0.458 5.008 4.550 -0.000 0.000 0.272 28 Y C 1.947 177.752 175.900 -0.157 0.000 1.169 28 Y CA -0.358 57.711 58.100 -0.053 0.000 1.285 28 Y CB -0.097 38.374 38.460 0.019 0.000 1.078 28 Y HN 0.359 nan 8.280 nan 0.000 0.523 29 G N -0.531 108.174 108.800 -0.158 0.000 2.141 29 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.231 29 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.231 29 G C -0.096 174.508 174.900 -0.493 0.000 0.984 29 G CA -0.057 44.846 45.100 -0.329 0.000 0.660 29 G HN 0.432 nan 8.290 nan 0.000 0.525 30 H N -1.220 117.854 119.070 0.007 0.000 2.834 30 H HA 0.521 5.077 4.556 -0.000 0.000 0.369 30 H C 0.166 175.497 175.328 0.006 0.000 1.174 30 H CA -0.630 55.436 56.048 0.030 0.000 1.165 30 H CB 1.712 31.514 29.762 0.066 0.000 1.820 30 H HN 0.067 nan 8.280 nan 0.000 0.558 31 V N 2.490 122.511 119.914 0.179 0.000 2.509 31 V HA -0.126 3.994 4.120 -0.000 0.000 0.297 31 V C 1.161 177.322 176.094 0.111 0.000 1.014 31 V CA 0.203 62.550 62.300 0.077 0.000 1.127 31 V CB -0.383 31.462 31.823 0.037 0.000 0.925 31 V HN 0.626 nan 8.190 nan 0.000 0.480 32 N N 5.101 123.788 118.700 -0.022 0.000 2.407 32 N HA -0.052 4.688 4.740 -0.000 0.000 0.250 32 N C 1.481 177.022 175.510 0.052 0.000 1.236 32 N CA 0.175 53.203 53.050 -0.038 0.000 0.879 32 N CB 0.496 38.903 38.487 -0.134 0.000 1.088 32 N HN 0.848 nan 8.380 nan 0.000 0.450 33 N N 2.759 121.411 118.700 -0.079 0.000 2.137 33 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 33 N C 1.477 177.029 175.510 0.070 0.000 1.017 33 N CA 1.278 54.193 53.050 -0.226 0.000 0.859 33 N CB -0.425 37.669 38.487 -0.655 0.000 1.002 33 N HN 0.257 nan 8.380 nan 0.000 0.428 34 V N 1.512 121.445 119.914 0.033 0.000 2.427 34 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 34 V C 2.371 178.459 176.094 -0.009 0.000 1.051 34 V CA 1.992 64.343 62.300 0.085 0.000 1.048 34 V CB -0.977 30.838 31.823 -0.013 0.000 0.666 34 V HN 0.413 nan 8.190 nan 0.000 0.456 35 T N -0.777 113.680 114.554 -0.161 0.000 2.881 35 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 35 T C 1.690 175.845 174.700 -0.908 0.000 1.068 35 T CA 1.436 63.247 62.100 -0.483 0.000 1.131 35 T CB -0.387 68.164 68.868 -0.528 0.000 0.871 35 T HN 0.490 nan 8.240 nan 0.000 0.479 36 Y N 0.043 119.890 120.300 -0.754 0.000 2.274 36 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 36 Y C 1.930 177.181 175.900 -1.082 0.000 1.145 36 Y CA 0.482 58.069 58.100 -0.856 0.000 1.203 36 Y CB -0.751 37.296 38.460 -0.689 0.000 0.984 36 Y HN 0.357 nan 8.280 nan 0.000 0.533 37 Y N -1.389 118.547 120.300 -0.607 0.000 2.373 37 Y HA -0.081 4.469 4.550 0.000 0.000 0.293 37 Y C 2.434 178.131 175.900 -0.338 0.000 1.129 37 Y CA 0.483 58.232 58.100 -0.586 0.000 1.226 37 Y CB -0.476 37.760 38.460 -0.373 0.000 1.000 37 Y HN 0.078 nan 8.280 nan 0.000 0.549 38 A N 0.226 122.918 122.820 -0.213 0.000 1.902 38 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 38 A C 1.798 179.406 177.584 0.041 0.000 1.181 38 A CA 1.416 53.376 52.037 -0.129 0.000 0.623 38 A CB -1.031 17.847 19.000 -0.204 0.000 0.818 38 A HN 0.372 nan 8.150 nan 0.000 0.443 39 F N -0.721 119.212 119.950 -0.028 0.000 2.095 39 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 39 F C 2.142 178.068 175.800 0.211 0.000 1.104 39 F CA 0.424 58.458 58.000 0.057 0.000 1.232 39 F CB -1.495 37.517 39.000 0.019 0.000 0.987 39 F HN 0.205 nan 8.300 nan 0.000 0.475 40 F N 0.657 120.690 119.950 0.139 0.000 2.095 40 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 40 F C 2.419 178.225 175.800 0.009 0.000 1.104 40 F CA 1.188 59.230 58.000 0.071 0.000 1.232 40 F CB -1.346 37.620 39.000 -0.057 0.000 0.987 40 F HN -0.007 nan 8.300 nan 0.000 0.475 41 D N -0.465 119.999 120.400 0.106 0.000 2.097 41 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 41 D C 2.260 178.648 176.300 0.147 0.000 0.989 41 D CA 1.808 55.824 54.000 0.028 0.000 0.827 41 D CB -0.346 40.451 40.800 -0.005 0.000 0.966 41 D HN 0.167 nan 8.370 nan 0.000 0.456 42 T N 0.178 114.836 114.554 0.172 0.000 2.737 42 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 42 T C 1.935 176.747 174.700 0.187 0.000 1.038 42 T CA 1.474 63.679 62.100 0.175 0.000 1.144 42 T CB -0.317 68.666 68.868 0.193 0.000 0.866 42 T HN 0.178 nan 8.240 nan 0.000 0.434 43 A N 1.124 124.067 122.820 0.205 0.000 1.858 43 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 43 A C 2.592 180.290 177.584 0.190 0.000 1.190 43 A CA 1.503 53.654 52.037 0.189 0.000 0.617 43 A CB -1.125 17.976 19.000 0.168 0.000 0.827 43 A HN 0.327 nan 8.150 nan 0.000 0.443 44 V N 1.154 121.153 119.914 0.143 0.000 2.233 44 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 44 V C 2.301 178.517 176.094 0.202 0.000 1.050 44 V CA 2.223 64.552 62.300 0.049 0.000 1.010 44 V CB -0.986 30.751 31.823 -0.143 0.000 0.637 44 V HN 0.569 nan 8.190 nan 0.000 0.444 45 N N -0.038 118.800 118.700 0.230 0.000 2.244 45 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 45 N C 1.869 177.493 175.510 0.190 0.000 1.016 45 N CA 1.815 55.003 53.050 0.231 0.000 0.866 45 N CB -0.429 38.183 38.487 0.208 0.000 0.980 45 N HN 0.519 nan 8.380 nan 0.000 0.430 46 T N 0.572 115.239 114.554 0.188 0.000 2.684 46 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 46 T C 1.748 176.554 174.700 0.177 0.000 1.036 46 T CA 1.119 63.322 62.100 0.171 0.000 1.148 46 T CB -0.585 68.395 68.868 0.187 0.000 0.863 46 T HN 0.293 nan 8.240 nan 0.000 0.436 47 Y N 1.919 122.290 120.300 0.119 0.000 2.097 47 Y HA -0.121 4.429 4.550 -0.000 0.000 0.282 47 Y C 2.115 178.046 175.900 0.053 0.000 1.152 47 Y CA 1.211 59.347 58.100 0.059 0.000 1.136 47 Y CB -0.574 37.894 38.460 0.012 0.000 0.975 47 Y HN 0.108 nan 8.280 nan 0.000 0.498 48 L N -0.380 120.959 121.223 0.193 0.000 2.079 48 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 48 L C 2.371 179.249 176.870 0.013 0.000 1.081 48 L CA 1.562 56.477 54.840 0.125 0.000 0.752 48 L CB -0.596 41.621 42.059 0.264 0.000 0.896 48 L HN 0.334 nan 8.230 nan 0.000 0.433 49 I N -0.701 119.888 120.570 0.033 0.000 2.333 49 I HA -0.193 3.977 4.170 -0.000 0.000 0.246 49 I C 2.363 178.459 176.117 -0.036 0.000 1.106 49 I CA 1.141 62.451 61.300 0.016 0.000 1.411 49 I CB -0.155 37.873 38.000 0.047 0.000 1.082 49 I HN 0.250 nan 8.210 nan 0.000 0.420 50 E N 0.039 120.201 120.200 -0.065 0.000 2.112 50 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 50 E C 2.242 178.740 176.600 -0.170 0.000 0.979 50 E CA 0.691 57.040 56.400 -0.084 0.000 0.814 50 E CB 0.244 29.921 29.700 -0.039 0.000 0.762 50 E HN 0.117 nan 8.360 nan 0.000 0.460 51 R N -1.345 118.950 120.500 -0.341 0.000 2.316 51 R HA 0.149 4.489 4.340 -0.000 0.000 0.201 51 R C 1.714 177.833 176.300 -0.300 0.000 0.888 51 R CA 0.666 56.517 56.100 -0.415 0.000 1.041 51 R CB 0.994 30.795 30.300 -0.832 0.000 1.115 51 R HN 0.277 nan 8.270 nan 0.000 0.559 52 G N -1.073 107.582 108.800 -0.242 0.000 3.126 52 G HA2 0.319 4.279 3.960 -0.000 0.000 0.224 52 G HA3 0.319 4.279 3.960 -0.000 0.000 0.224 52 G C 1.064 175.922 174.900 -0.070 0.000 1.142 52 G CA 0.413 45.441 45.100 -0.119 0.000 0.759 52 G HN 0.721 nan 8.290 nan 0.000 0.550 53 G N 0.107 108.868 108.800 -0.065 0.000 2.233 53 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.270 53 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.270 53 G C 0.451 175.345 174.900 -0.010 0.000 1.011 53 G CA 0.429 45.508 45.100 -0.034 0.000 0.762 53 G HN 0.924 nan 8.290 nan 0.000 0.511 54 L N 0.688 121.916 121.223 0.008 0.000 2.559 54 L HA 0.466 4.806 4.340 -0.000 0.000 0.274 54 L C 0.167 177.058 176.870 0.036 0.000 1.205 54 L CA -0.004 54.860 54.840 0.040 0.000 0.907 54 L CB 0.856 42.967 42.059 0.086 0.000 1.153 54 L HN 0.188 nan 8.230 nan 0.000 0.490 55 D N 4.740 125.161 120.400 0.035 0.000 2.473 55 D HA 0.157 4.797 4.640 -0.000 0.000 0.226 55 D C 1.063 177.386 176.300 0.038 0.000 1.089 55 D CA -0.303 53.715 54.000 0.031 0.000 0.883 55 D CB 0.382 41.195 40.800 0.022 0.000 1.029 55 D HN 0.567 nan 8.370 nan 0.000 0.517 56 I N 0.209 120.804 120.570 0.042 0.000 2.928 56 I HA -0.061 4.109 4.170 -0.000 0.000 0.266 56 I C 1.402 177.540 176.117 0.036 0.000 1.234 56 I CA 0.290 61.616 61.300 0.045 0.000 1.483 56 I CB 0.049 38.080 38.000 0.053 0.000 1.097 56 I HN 0.150 nan 8.210 nan 0.000 0.455 57 Q N 1.967 121.785 119.800 0.030 0.000 2.089 57 Q HA 0.141 4.481 4.340 -0.000 0.000 0.195 57 Q C 1.992 178.005 176.000 0.023 0.000 0.963 57 Q CA 1.762 57.581 55.803 0.025 0.000 0.834 57 Q CB -0.054 28.698 28.738 0.023 0.000 0.906 57 Q HN 0.652 nan 8.270 nan 0.000 0.452 58 G N -0.298 108.515 108.800 0.022 0.000 3.651 58 G HA2 0.310 4.270 3.960 -0.000 0.000 0.267 58 G HA3 0.310 4.270 3.960 -0.000 0.000 0.267 58 G C 0.416 175.328 174.900 0.020 0.000 1.009 58 G CA 0.187 45.299 45.100 0.019 0.000 0.866 58 G HN 0.301 nan 8.290 nan 0.000 0.488 59 G N -0.166 108.649 108.800 0.024 0.000 2.491 59 G HA2 0.396 4.356 3.960 -0.000 0.000 0.238 59 G HA3 0.396 4.356 3.960 -0.000 0.000 0.238 59 G C 0.726 175.642 174.900 0.028 0.000 1.277 59 G CA 0.650 45.766 45.100 0.026 0.000 0.851 59 G HN 0.350 nan 8.290 nan 0.000 0.573 60 E N 0.430 120.646 120.200 0.026 0.000 2.299 60 E HA 0.293 4.643 4.350 -0.000 0.000 0.193 60 E C 0.865 177.487 176.600 0.038 0.000 0.998 60 E CA 0.690 57.106 56.400 0.027 0.000 0.851 60 E CB 0.181 29.893 29.700 0.020 0.000 0.795 60 E HN 0.439 nan 8.360 nan 0.000 0.492 61 V N 1.218 121.161 119.914 0.049 0.000 2.555 61 V HA 0.633 4.753 4.120 -0.000 0.000 0.302 61 V C -0.061 176.097 176.094 0.107 0.000 1.038 61 V CA -0.665 61.683 62.300 0.080 0.000 0.887 61 V CB 1.399 33.268 31.823 0.076 0.000 0.991 61 V HN 0.589 nan 8.190 nan 0.000 0.434 62 I N 0.964 121.605 120.570 0.119 0.000 2.934 62 I HA 0.985 5.155 4.170 -0.000 0.000 0.306 62 I C 0.134 176.263 176.117 0.019 0.000 1.110 62 I CA -0.832 60.518 61.300 0.084 0.000 1.019 62 I CB 2.505 40.522 38.000 0.027 0.000 1.227 62 I HN 0.647 nan 8.210 nan 0.000 0.434 63 G N 4.618 113.284 108.800 -0.223 0.000 2.343 63 G HA2 0.653 4.613 3.960 -0.000 0.000 0.319 63 G HA3 0.653 4.613 3.960 -0.000 0.000 0.319 63 G C -0.924 173.672 174.900 -0.506 0.000 1.126 63 G CA -0.701 43.880 45.100 -0.865 0.000 0.889 63 G HN 0.573 nan 8.290 nan 0.000 0.457 64 L N 1.938 123.003 121.223 -0.264 0.000 2.346 64 L HA 0.415 4.755 4.340 -0.000 0.000 0.274 64 L C -0.177 176.810 176.870 0.194 0.000 1.007 64 L CA -1.266 53.578 54.840 0.007 0.000 0.818 64 L CB 2.345 44.403 42.059 -0.003 0.000 1.284 64 L HN 0.161 nan 8.230 nan 0.000 0.424 65 V N 3.089 123.153 119.914 0.250 0.000 2.455 65 V HA 0.033 4.153 4.120 -0.000 0.000 0.273 65 V C 0.956 177.142 176.094 0.152 0.000 1.045 65 V CA -0.216 62.252 62.300 0.280 0.000 0.976 65 V CB 1.268 33.205 31.823 0.189 0.000 0.993 65 V HN 0.709 nan 8.190 nan 0.000 0.475 66 V N 1.683 121.686 119.914 0.149 0.000 3.565 66 V HA 0.376 4.496 4.120 -0.000 0.000 0.260 66 V C 0.618 176.763 176.094 0.085 0.000 1.231 66 V CA 0.744 63.097 62.300 0.089 0.000 1.100 66 V CB 0.113 31.975 31.823 0.065 0.000 0.807 66 V HN 0.868 nan 8.190 nan 0.000 0.454 67 S N 0.151 115.929 115.700 0.129 0.000 2.552 67 S HA 0.783 5.253 4.470 -0.000 0.000 0.272 67 S C -0.682 174.038 174.600 0.200 0.000 1.150 67 S CA 0.159 58.430 58.200 0.117 0.000 0.849 67 S CB 1.840 65.096 63.200 0.095 0.000 1.113 67 S HN 1.489 nan 8.310 nan 0.000 0.458 68 S N 0.129 115.929 115.700 0.167 0.000 2.596 68 S HA 0.955 5.425 4.470 -0.000 0.000 0.270 68 S C -0.826 173.940 174.600 0.276 0.000 1.155 68 S CA -0.268 58.104 58.200 0.288 0.000 0.827 68 S CB 1.265 64.627 63.200 0.270 0.000 1.130 68 S HN 2.236 nan 8.310 nan 0.000 0.467 69 S N -0.669 115.286 115.700 0.426 0.000 2.565 69 S HA 0.844 5.314 4.470 -0.000 0.000 0.269 69 S C -1.134 173.665 174.600 0.332 0.000 1.153 69 S CA -0.855 57.545 58.200 0.333 0.000 0.835 69 S CB 1.149 64.459 63.200 0.183 0.000 1.122 69 S HN 1.766 nan 8.310 nan 0.000 0.462 70 C N 1.142 120.505 119.300 0.106 0.000 3.171 70 C HA 0.708 5.168 4.460 -0.000 0.000 0.336 70 C C -2.087 172.620 174.990 -0.473 0.000 1.198 70 C CA -0.278 58.571 59.018 -0.282 0.000 1.319 70 C CB 1.013 28.255 27.740 -0.830 0.000 1.682 70 C HN 1.002 nan 8.230 nan 0.000 0.497 71 D N 2.374 122.380 120.400 -0.657 0.000 2.498 71 D HA 0.428 5.068 4.640 -0.000 0.000 0.247 71 D C -1.624 173.922 176.300 -1.257 0.000 1.070 71 D CA -0.040 53.546 54.000 -0.691 0.000 0.842 71 D CB 1.770 42.306 40.800 -0.440 0.000 1.361 71 D HN 0.551 nan 8.370 nan 0.000 0.484 72 Y N 1.280 121.093 120.300 -0.813 0.000 2.328 72 Y HA 0.240 4.790 4.550 -0.000 0.000 0.333 72 Y C 0.470 175.981 175.900 -0.648 0.000 0.958 72 Y CA -0.815 56.817 58.100 -0.779 0.000 1.167 72 Y CB 0.754 38.877 38.460 -0.561 0.000 1.151 72 Y HN 0.304 nan 8.280 nan 0.000 0.470 73 F N 0.550 120.496 119.950 -0.007 0.000 2.622 73 F HA 0.598 5.125 4.527 0.000 0.000 0.288 73 F C 0.933 176.730 175.800 -0.006 0.000 1.120 73 F CA -0.137 57.859 58.000 -0.007 0.000 1.423 73 F CB 0.320 39.308 39.000 -0.020 0.000 1.127 73 F HN 0.438 nan 8.300 nan 0.000 0.588 74 A N 0.351 123.258 122.820 0.144 0.000 2.589 74 A HA 0.686 5.006 4.320 -0.000 0.000 0.296 74 A C -2.912 174.706 177.584 0.056 0.000 1.062 74 A CA -1.310 50.776 52.037 0.083 0.000 0.686 74 A CB 0.740 19.803 19.000 0.105 0.000 1.282 74 A HN -0.139 nan 8.150 nan 0.000 0.404 75 P HA 0.585 nan 4.420 nan 0.000 0.284 75 P C -0.369 176.969 177.300 0.063 0.000 1.258 75 P CA -0.356 62.713 63.100 -0.052 0.000 0.824 75 P CB 1.433 32.844 31.700 -0.482 0.000 1.038 76 V N -1.858 118.160 119.914 0.174 0.000 3.046 76 V HA 0.997 5.117 4.120 -0.000 0.000 0.316 76 V C -0.728 175.501 176.094 0.225 0.000 1.104 76 V CA -1.402 60.999 62.300 0.169 0.000 1.006 76 V CB 1.436 33.337 31.823 0.130 0.000 1.058 76 V HN 0.777 nan 8.190 nan 0.000 0.440 77 A N 2.042 124.968 122.820 0.176 0.000 2.455 77 A HA 0.754 5.074 4.320 -0.000 0.000 0.300 77 A C -0.912 176.742 177.584 0.116 0.000 1.040 77 A CA -0.631 51.501 52.037 0.157 0.000 0.697 77 A CB 1.312 20.394 19.000 0.135 0.000 1.265 77 A HN 1.530 nan 8.150 nan 0.000 0.407 78 F N 4.611 124.556 119.950 -0.008 0.000 2.629 78 F HA 0.335 4.862 4.527 0.000 0.000 0.377 78 F C -1.289 174.519 175.800 0.015 0.000 1.101 78 F CA -0.609 57.393 58.000 0.003 0.000 1.301 78 F CB 0.937 39.925 39.000 -0.020 0.000 1.062 78 F HN 0.372 nan 8.300 nan 0.000 0.583 79 P HA 0.036 nan 4.420 nan 0.000 0.254 79 P C -0.867 176.236 177.300 -0.328 0.000 1.494 79 P CA 0.066 62.590 63.100 -0.959 0.000 0.961 79 P CB 0.095 31.188 31.700 -1.012 0.000 1.493 80 Q N 1.337 121.039 119.800 -0.163 0.000 2.386 80 Q HA 0.046 4.386 4.340 -0.000 0.000 0.282 80 Q C 0.398 176.358 176.000 -0.067 0.000 1.050 80 Q CA 0.350 56.105 55.803 -0.080 0.000 0.918 80 Q CB 0.322 29.047 28.738 -0.022 0.000 1.266 80 Q HN 0.320 nan 8.270 nan 0.000 0.423 81 R N 1.763 122.228 120.500 -0.058 0.000 2.265 81 R HA 0.482 4.822 4.340 -0.000 0.000 0.314 81 R C -0.281 175.983 176.300 -0.059 0.000 1.053 81 R CA -0.521 55.544 56.100 -0.058 0.000 0.931 81 R CB -0.117 30.153 30.300 -0.050 0.000 1.024 81 R HN 0.524 nan 8.270 nan 0.000 0.457 82 I N -1.749 118.761 120.570 -0.100 0.000 2.646 82 I HA 0.486 4.656 4.170 -0.000 0.000 0.299 82 I C -0.521 175.538 176.117 -0.097 0.000 1.036 82 I CA -0.682 60.550 61.300 -0.114 0.000 1.074 82 I CB 2.164 40.020 38.000 -0.241 0.000 1.258 82 I HN 0.648 nan 8.210 nan 0.000 0.430 86 L N 1.451 122.552 121.223 -0.204 0.000 2.431 86 L HA 1.009 5.349 4.340 -0.000 0.000 0.266 86 L C -0.236 176.660 176.870 0.044 0.000 0.978 86 L CA -0.797 54.027 54.840 -0.026 0.000 0.822 86 L CB 1.913 43.940 42.059 -0.054 0.000 1.310 86 L HN 0.952 nan 8.230 nan 0.000 0.409 87 R N 3.162 123.713 120.500 0.085 0.000 2.774 87 R HA 0.839 5.179 4.340 -0.000 0.000 0.272 87 R C -1.889 174.399 176.300 -0.020 0.000 1.000 87 R CA -1.019 55.075 56.100 -0.010 0.000 0.906 87 R CB 1.706 31.970 30.300 -0.061 0.000 1.227 87 R HN 0.324 nan 8.270 nan 0.000 0.468 88 V N 2.105 121.977 119.914 -0.070 0.000 2.407 88 V HA 0.444 4.564 4.120 -0.000 0.000 0.278 88 V C 0.686 176.714 176.094 -0.111 0.000 1.037 88 V CA 0.239 62.471 62.300 -0.113 0.000 0.900 88 V CB 0.934 32.676 31.823 -0.134 0.000 0.983 88 V HN 1.036 nan 8.190 nan 0.000 0.459 89 A N 5.627 128.373 122.820 -0.124 0.000 1.974 89 A HA 0.518 4.838 4.320 -0.000 0.000 0.219 89 A C 1.416 178.941 177.584 -0.098 0.000 1.479 89 A CA 0.921 52.900 52.037 -0.098 0.000 0.615 89 A CB -0.249 18.701 19.000 -0.082 0.000 1.130 89 A HN 0.851 nan 8.150 nan 0.000 0.497 90 R N -0.584 119.851 120.500 -0.108 0.000 2.407 90 R HA 0.684 5.024 4.340 -0.000 0.000 0.303 90 R C -1.142 175.093 176.300 -0.108 0.000 0.981 90 R CA -0.411 55.636 56.100 -0.088 0.000 0.905 90 R CB 0.300 30.560 30.300 -0.067 0.000 1.099 90 R HN 0.731 nan 8.270 nan 0.000 0.459 91 L N 2.479 123.654 121.223 -0.079 0.000 2.345 91 L HA 0.723 5.063 4.340 -0.000 0.000 0.274 91 L C 0.554 177.400 176.870 -0.039 0.000 0.999 91 L CA -0.536 54.262 54.840 -0.070 0.000 0.849 91 L CB 1.592 43.611 42.059 -0.067 0.000 1.220 91 L HN 0.894 nan 8.230 nan 0.000 0.422 92 G N 2.729 111.516 108.800 -0.022 0.000 2.606 92 G HA2 0.111 4.071 3.960 -0.000 0.000 0.262 92 G HA3 0.111 4.071 3.960 -0.000 0.000 0.262 92 G C 0.386 175.291 174.900 0.008 0.000 1.394 92 G CA -0.040 45.058 45.100 -0.004 0.000 1.044 92 G HN 0.628 nan 8.290 nan 0.000 0.553 93 N N -1.054 117.656 118.700 0.016 0.000 2.135 93 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 93 N C 2.014 177.550 175.510 0.043 0.000 1.027 93 N CA 2.099 55.160 53.050 0.018 0.000 0.849 93 N CB 0.131 38.627 38.487 0.016 0.000 1.002 93 N HN 0.375 nan 8.380 nan 0.000 0.425 94 S N -2.121 113.625 115.700 0.076 0.000 2.733 94 S HA 0.285 4.755 4.470 -0.000 0.000 0.247 94 S C -0.025 174.713 174.600 0.230 0.000 1.043 94 S CA -0.186 58.096 58.200 0.138 0.000 1.066 94 S CB -0.211 63.048 63.200 0.099 0.000 1.045 94 S HN 0.256 nan 8.310 nan 0.000 0.586 95 S N 0.032 115.835 115.700 0.172 0.000 2.564 95 S HA 0.824 5.294 4.470 -0.000 0.000 0.274 95 S C -1.249 173.404 174.600 0.087 0.000 1.124 95 S CA -0.597 57.687 58.200 0.141 0.000 0.869 95 S CB 1.844 65.076 63.200 0.054 0.000 1.105 95 S HN 0.808 nan 8.310 nan 0.000 0.472 96 V N 1.522 121.441 119.914 0.009 0.000 2.888 96 V HA 0.576 4.696 4.120 -0.000 0.000 0.309 96 V C -1.482 174.355 176.094 -0.428 0.000 1.114 96 V CA -0.414 61.768 62.300 -0.197 0.000 0.940 96 V CB 2.017 33.712 31.823 -0.214 0.000 1.021 96 V HN 1.075 nan 8.190 nan 0.000 0.426 97 Q N 4.172 123.732 119.800 -0.401 0.000 2.347 97 Q HA 0.477 4.817 4.340 -0.000 0.000 0.262 97 Q C -1.898 173.843 176.000 -0.432 0.000 0.980 97 Q CA -0.503 55.098 55.803 -0.338 0.000 0.867 97 Q CB 1.389 30.031 28.738 -0.160 0.000 1.242 97 Q HN 0.771 nan 8.270 nan 0.000 0.453 98 Y N 0.459 120.572 120.300 -0.313 0.000 2.387 98 Y HA 0.285 4.835 4.550 -0.000 0.000 0.330 98 Y C 0.130 175.904 175.900 -0.210 0.000 1.133 98 Y CA -0.636 57.278 58.100 -0.310 0.000 1.152 98 Y CB 1.639 39.772 38.460 -0.544 0.000 1.215 98 Y HN 0.329 nan 8.280 nan 0.000 0.466 99 E N 3.252 123.471 120.200 0.032 0.000 2.158 99 E HA 0.632 4.982 4.350 -0.000 0.000 0.271 99 E C -1.169 175.485 176.600 0.091 0.000 0.911 99 E CA -0.754 55.676 56.400 0.050 0.000 0.767 99 E CB 1.774 31.515 29.700 0.070 0.000 1.120 99 E HN 0.515 nan 8.360 nan 0.000 0.405 100 L N 1.092 122.253 121.223 -0.103 0.000 2.354 100 L HA 0.929 5.269 4.340 -0.000 0.000 0.269 100 L C -0.139 176.549 176.870 -0.303 0.000 1.005 100 L CA -0.841 53.827 54.840 -0.288 0.000 0.819 100 L CB 2.226 43.892 42.059 -0.655 0.000 1.311 100 L HN 0.695 nan 8.230 nan 0.000 0.423 101 A N 2.401 124.938 122.820 -0.472 0.000 2.455 101 A HA 0.748 5.068 4.320 -0.000 0.000 0.300 101 A C -1.472 175.881 177.584 -0.385 0.000 1.040 101 A CA -0.451 51.299 52.037 -0.478 0.000 0.697 101 A CB 1.505 20.021 19.000 -0.807 0.000 1.265 101 A HN 0.727 nan 8.150 nan 0.000 0.407 102 L N 2.271 123.345 121.223 -0.248 0.000 2.289 102 L HA 0.830 5.170 4.340 -0.000 0.000 0.285 102 L C -1.597 175.059 176.870 -0.356 0.000 1.049 102 L CA -0.476 54.292 54.840 -0.120 0.000 0.804 102 L CB 0.525 42.665 42.059 0.134 0.000 1.195 102 L HN 0.642 nan 8.230 nan 0.000 0.428 103 F N 4.213 124.197 119.950 0.057 0.000 2.538 103 F HA 0.501 5.028 4.527 -0.000 0.000 0.325 103 F C -0.116 175.689 175.800 0.009 0.000 1.066 103 F CA -0.655 57.372 58.000 0.045 0.000 0.946 103 F CB 1.697 40.717 39.000 0.033 0.000 1.199 103 F HN 0.261 nan 8.300 nan 0.000 0.473 104 L N 1.415 122.754 121.223 0.194 0.000 2.399 104 L HA 0.253 4.593 4.340 -0.000 0.000 0.266 104 L C 0.487 177.398 176.870 0.068 0.000 1.114 104 L CA -0.714 54.184 54.840 0.097 0.000 0.804 104 L CB 0.716 42.821 42.059 0.077 0.000 1.146 104 L HN 0.569 nan 8.230 nan 0.000 0.451 105 E N 1.750 121.958 120.200 0.013 0.000 2.765 105 E HA -0.105 4.245 4.350 -0.000 0.000 0.256 105 E C 0.802 177.385 176.600 -0.028 0.000 0.935 105 E CA 0.880 57.264 56.400 -0.027 0.000 0.954 105 E CB 0.248 29.926 29.700 -0.036 0.000 0.908 105 E HN 0.869 nan 8.360 nan 0.000 0.500 106 G N 2.449 111.209 108.800 -0.068 0.000 2.390 106 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.299 106 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.299 106 G C 0.186 175.071 174.900 -0.024 0.000 1.002 106 G CA 0.836 45.896 45.100 -0.067 0.000 0.979 106 G HN 0.739 nan 8.290 nan 0.000 0.513 107 Q N -2.005 117.805 119.800 0.016 0.000 2.309 107 Q HA 0.890 5.230 4.340 -0.000 0.000 0.264 107 Q C 1.153 177.213 176.000 0.101 0.000 1.008 107 Q CA 0.817 56.660 55.803 0.067 0.000 0.853 107 Q CB 0.728 29.532 28.738 0.109 0.000 1.314 107 Q HN 1.574 nan 8.270 nan 0.000 0.448 108 R N 0.454 121.009 120.500 0.092 0.000 2.100 108 R HA 0.417 4.757 4.340 -0.000 0.000 0.220 108 R C 1.273 177.736 176.300 0.271 0.000 1.091 108 R CA 1.758 57.921 56.100 0.104 0.000 0.986 108 R CB -0.953 29.382 30.300 0.058 0.000 0.888 108 R HN 1.241 nan 8.270 nan 0.000 0.444 109 E N 0.437 120.784 120.200 0.245 0.000 2.301 109 E HA 0.703 5.053 4.350 -0.000 0.000 0.275 109 E C 0.116 176.847 176.600 0.218 0.000 1.030 109 E CA -0.312 56.221 56.400 0.222 0.000 0.852 109 E CB 1.047 nan 29.700 nan 0.000 1.060 109 E HN 1.036 nan 8.360 nan 0.000 0.401 110 A N 0.674 123.513 122.820 0.031 0.000 2.425 110 A HA 0.371 4.691 4.320 -0.000 0.000 0.249 110 A C 1.340 178.940 177.584 0.027 0.000 1.084 110 A CA 0.007 51.843 52.037 -0.335 0.000 0.781 110 A CB 0.075 18.837 19.000 -0.397 0.000 1.019 110 A HN 0.899 nan 8.150 nan 0.000 0.490 111 C N 1.304 120.617 119.300 0.022 0.000 2.485 111 C HA 0.475 4.935 4.460 -0.000 0.000 0.277 111 C C 1.424 176.522 174.990 0.180 0.000 1.376 111 C CA 1.025 60.142 59.018 0.166 0.000 1.759 111 C CB -1.358 26.471 27.740 0.149 0.000 1.970 111 C HN 1.032 nan 8.230 nan 0.000 0.509 112 A N -0.804 122.055 122.820 0.066 0.000 2.612 112 A HA 0.810 5.130 4.320 -0.000 0.000 0.293 112 A C -1.507 176.018 177.584 -0.100 0.000 1.075 112 A CA 0.277 52.139 52.037 -0.292 0.000 0.680 112 A CB 0.621 19.378 19.000 -0.404 0.000 1.279 112 A HN 0.738 nan 8.150 nan 0.000 0.411 113 A N -0.202 122.508 122.820 -0.184 0.000 2.547 113 A HA 0.967 5.287 4.320 -0.000 0.000 0.297 113 A C -0.128 177.451 177.584 -0.007 0.000 1.056 113 A CA 0.161 52.216 52.037 0.030 0.000 0.688 113 A CB 1.337 20.489 19.000 0.253 0.000 1.282 113 A HN 2.585 nan 8.150 nan 0.000 0.400 114 G N 0.508 109.323 108.800 0.024 0.000 2.634 114 G HA2 0.776 4.736 3.960 -0.000 0.000 0.309 114 G HA3 0.776 4.736 3.960 -0.000 0.000 0.309 114 G C -1.403 173.477 174.900 -0.032 0.000 1.299 114 G CA -0.660 44.482 45.100 0.071 0.000 0.798 114 G HN 1.085 nan 8.290 nan 0.000 0.490 115 R N -1.216 119.347 120.500 0.106 0.000 2.739 115 R HA 0.764 5.104 4.340 -0.000 0.000 0.271 115 R C -1.469 175.051 176.300 0.367 0.000 1.010 115 R CA -0.859 55.310 56.100 0.116 0.000 0.897 115 R CB 2.076 32.430 30.300 0.090 0.000 1.236 115 R HN 0.923 nan 8.270 nan 0.000 0.466 116 F N -1.723 118.281 119.950 0.090 0.000 2.662 116 F HA 0.712 5.239 4.527 -0.000 0.000 0.312 116 F C -1.692 174.199 175.800 0.152 0.000 1.113 116 F CA -1.363 56.718 58.000 0.134 0.000 0.951 116 F CB 1.167 40.257 39.000 0.151 0.000 1.344 116 F HN 0.163 nan 8.300 nan 0.000 0.462 117 V N 1.500 121.500 119.914 0.144 0.000 2.417 117 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 117 V C -0.733 175.421 176.094 0.101 0.000 1.024 117 V CA -0.510 61.795 62.300 0.010 0.000 0.861 117 V CB 1.147 32.998 31.823 0.047 0.000 0.985 117 V HN 0.886 nan 8.190 nan 0.000 0.436 118 H N 2.199 121.255 119.070 -0.024 0.000 2.489 118 H HA 0.596 5.152 4.556 -0.000 0.000 0.322 118 H C -0.676 174.491 175.328 -0.268 0.000 1.091 118 H CA -0.697 55.258 56.048 -0.155 0.000 1.291 118 H CB 1.980 31.521 29.762 -0.368 0.000 1.436 118 H HN 0.459 nan 8.280 nan 0.000 0.480 119 V N 5.287 125.136 119.914 -0.109 0.000 2.435 119 V HA 0.139 4.259 4.120 -0.000 0.000 0.290 119 V C -0.467 175.450 176.094 -0.296 0.000 1.030 119 V CA -0.552 61.680 62.300 -0.114 0.000 0.881 119 V CB 0.763 32.583 31.823 -0.005 0.000 0.983 119 V HN 0.551 nan 8.190 nan 0.000 0.445 120 F N 3.884 123.855 119.950 0.035 0.000 2.410 120 F HA 0.608 5.135 4.527 -0.000 0.000 0.348 120 F C 0.265 176.069 175.800 0.006 0.000 1.106 120 F CA -0.266 57.736 58.000 0.002 0.000 1.163 120 F CB 1.380 40.381 39.000 0.001 0.000 1.129 120 F HN 0.152 nan 8.300 nan 0.000 0.516 121 V N 1.352 121.350 119.914 0.141 0.000 2.925 121 V HA 0.568 4.688 4.120 -0.000 0.000 0.311 121 V C -0.275 175.863 176.094 0.074 0.000 1.104 121 V CA -1.066 61.281 62.300 0.079 0.000 0.954 121 V CB 1.894 33.737 31.823 0.034 0.000 1.022 121 V HN 0.780 nan 8.190 nan 0.000 0.427 122 E N 2.007 122.240 120.200 0.055 0.000 2.351 122 E HA 0.422 4.772 4.350 -0.000 0.000 0.266 122 E C 1.234 177.854 176.600 0.034 0.000 1.031 122 E CA 0.369 56.794 56.400 0.042 0.000 0.911 122 E CB 0.459 30.178 29.700 0.032 0.000 0.986 122 E HN 1.019 nan 8.360 nan 0.000 0.446 123 R N 1.677 122.197 120.500 0.033 0.000 2.103 123 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 123 R C 2.703 179.016 176.300 0.021 0.000 1.142 123 R CA 2.967 59.083 56.100 0.026 0.000 0.960 123 R CB -1.659 28.657 30.300 0.026 0.000 0.858 123 R HN 0.974 nan 8.270 nan 0.000 0.439 124 R N 0.695 121.207 120.500 0.020 0.000 2.070 124 R HA -0.111 4.229 4.340 -0.000 0.000 0.233 124 R C 2.727 179.036 176.300 0.015 0.000 1.137 124 R CA 2.527 58.637 56.100 0.016 0.000 0.945 124 R CB -1.326 28.983 30.300 0.015 0.000 0.845 124 R HN 0.910 nan 8.270 nan 0.000 0.430 125 S N -3.276 112.434 115.700 0.017 0.000 2.499 125 S HA 0.215 4.685 4.470 -0.000 0.000 0.225 125 S C 1.198 175.808 174.600 0.017 0.000 1.050 125 S CA 0.947 59.156 58.200 0.016 0.000 0.928 125 S CB 0.497 63.707 63.200 0.016 0.000 0.803 125 S HN 0.758 nan 8.310 nan 0.000 0.506 126 S N -0.219 115.493 115.700 0.020 0.000 3.171 126 S HA -0.133 4.337 4.470 -0.000 0.000 0.279 126 S C 0.503 175.116 174.600 0.023 0.000 1.294 126 S CA 0.832 59.044 58.200 0.020 0.000 1.077 126 S CB -2.293 60.917 63.200 0.016 0.000 1.298 126 S HN 1.209 nan 8.310 nan 0.000 0.666 127 R N 1.077 121.592 120.500 0.025 0.000 2.401 127 R HA 0.542 4.882 4.340 -0.000 0.000 0.299 127 R C -2.456 173.866 176.300 0.037 0.000 1.064 127 R CA -1.212 54.904 56.100 0.027 0.000 1.000 127 R CB -1.087 29.227 30.300 0.023 0.000 0.973 127 R HN 0.261 nan 8.270 nan 0.000 0.438 128 P HA 0.050 nan 4.420 nan 0.000 0.263 128 P C -0.286 177.050 177.300 0.059 0.000 1.175 128 P CA 0.142 63.275 63.100 0.055 0.000 0.761 128 P CB 0.754 32.482 31.700 0.047 0.000 0.794 129 V N -0.436 119.527 119.914 0.082 0.000 2.962 129 V HA 0.842 4.962 4.120 -0.000 0.000 0.313 129 V C -0.213 175.923 176.094 0.071 0.000 1.099 129 V CA -1.733 60.607 62.300 0.066 0.000 0.971 129 V CB 1.560 33.416 31.823 0.055 0.000 1.028 129 V HN 0.601 nan 8.190 nan 0.000 0.430 130 A N 3.442 126.284 122.820 0.037 0.000 2.565 130 A HA 0.401 4.721 4.320 -0.000 0.000 0.237 130 A C 0.325 177.903 177.584 -0.010 0.000 1.053 130 A CA -0.048 51.999 52.037 0.017 0.000 0.755 130 A CB -0.572 18.428 19.000 0.001 0.000 0.980 130 A HN 0.917 nan 8.150 nan 0.000 0.506 131 I N 3.998 124.540 120.570 -0.047 0.000 2.662 131 I HA 0.055 4.225 4.170 -0.000 0.000 0.285 131 I C -1.747 174.274 176.117 -0.160 0.000 1.161 131 I CA -1.193 59.994 61.300 -0.188 0.000 1.415 131 I CB 0.098 37.926 38.000 -0.286 0.000 1.385 131 I HN 0.454 nan 8.210 nan 0.000 0.552 132 P HA 0.004 nan 4.420 nan 0.000 0.265 132 P C 0.714 177.944 177.300 -0.117 0.000 1.187 132 P CA 0.199 63.229 63.100 -0.116 0.000 0.766 132 P CB 0.601 32.232 31.700 -0.114 0.000 0.820 133 Q N 2.476 122.230 119.800 -0.077 0.000 2.045 133 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 133 Q C 2.298 178.256 176.000 -0.069 0.000 0.991 133 Q CA 2.899 58.663 55.803 -0.065 0.000 0.851 133 Q CB -2.099 26.612 28.738 -0.044 0.000 0.911 133 Q HN 0.664 nan 8.270 nan 0.000 0.418 134 E N 0.478 120.638 120.200 -0.066 0.000 2.118 134 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 134 E C 2.125 178.680 176.600 -0.074 0.000 0.992 134 E CA 1.319 57.683 56.400 -0.060 0.000 0.804 134 E CB -0.603 29.065 29.700 -0.053 0.000 0.741 134 E HN 0.711 nan 8.360 nan 0.000 0.458 135 L N -0.220 120.938 121.223 -0.109 0.000 2.027 135 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 135 L C 3.044 179.841 176.870 -0.120 0.000 1.074 135 L CA 1.659 56.414 54.840 -0.143 0.000 0.745 135 L CB -0.334 41.544 42.059 -0.301 0.000 0.898 135 L HN 0.428 nan 8.230 nan 0.000 0.433 136 R N 0.555 120.972 120.500 -0.138 0.000 2.091 136 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 136 R C 1.953 178.227 176.300 -0.044 0.000 1.136 136 R CA 2.160 58.200 56.100 -0.099 0.000 0.959 136 R CB -1.760 28.485 30.300 -0.091 0.000 0.856 136 R HN 0.678 nan 8.270 nan 0.000 0.437 137 D N -0.826 119.552 120.400 -0.036 0.000 2.117 137 D HA 0.143 4.783 4.640 -0.000 0.000 0.198 137 D C 2.247 178.559 176.300 0.020 0.000 0.982 137 D CA 1.454 55.447 54.000 -0.013 0.000 0.828 137 D CB -0.721 40.067 40.800 -0.019 0.000 0.967 137 D HN 0.697 nan 8.370 nan 0.000 0.464 138 A N -0.030 122.806 122.820 0.028 0.000 1.902 138 A HA 0.281 4.601 4.320 -0.000 0.000 0.217 138 A C 2.758 180.494 177.584 0.254 0.000 1.181 138 A CA 2.947 55.050 52.037 0.110 0.000 0.623 138 A CB -0.905 18.103 19.000 0.014 0.000 0.818 138 A HN 1.284 nan 8.150 nan 0.000 0.443 139 L N -1.285 120.032 121.223 0.158 0.000 2.109 139 L HA 0.302 4.642 4.340 -0.000 0.000 0.207 139 L C 2.901 179.790 176.870 0.032 0.000 1.086 139 L CA 2.384 57.293 54.840 0.115 0.000 0.760 139 L CB -2.124 39.971 42.059 0.060 0.000 0.910 139 L HN 0.656 nan 8.230 nan 0.000 0.437 140 A N -0.380 122.451 122.820 0.019 0.000 1.933 140 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 140 A C 2.743 180.331 177.584 0.007 0.000 1.175 140 A CA 1.826 53.861 52.037 -0.003 0.000 0.628 140 A CB -0.929 18.067 19.000 -0.007 0.000 0.814 140 A HN 1.373 nan 8.150 nan 0.000 0.444 141 A N -0.682 122.161 122.820 0.038 0.000 2.131 141 A HA 0.027 4.347 4.320 -0.000 0.000 0.220 141 A C 1.762 179.356 177.584 0.016 0.000 1.158 141 A CA 1.228 53.292 52.037 0.045 0.000 0.665 141 A CB -0.428 18.629 19.000 0.094 0.000 0.795 141 A HN 0.466 nan 8.150 nan 0.000 0.460 142 L N -1.228 119.983 121.223 -0.019 0.000 2.667 142 L HA 0.154 4.494 4.340 -0.000 0.000 0.232 142 L C 1.594 178.423 176.870 -0.068 0.000 1.138 142 L CA 0.205 54.997 54.840 -0.080 0.000 0.921 142 L CB -0.703 41.242 42.059 -0.191 0.000 1.180 142 L HN 0.663 nan 8.230 nan 0.000 0.487 143 Q N 0.000 119.771 119.800 -0.049 0.000 2.315 143 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 143 Q CA 0.000 55.771 55.803 -0.054 0.000 1.022 143 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481