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 3l0s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNILIFGPNG SGKGTQGNLV KDKYSLAHIE SGGIFREHIG GGTELGKKAK DATA SEQUENCE EFIDRGDLVP DDITIPMVLE TLESKGKDGW LLDGFPRNTV QAQKLFEALQ DATA SEQUENCE EKGMKINFVI EILLPREVAK NRIMGRRICK NNPNHPNNIF IEAIKPNGDV DATA SEQUENCE CRVCGGALSA RADDQDEGAI NKRHDIYYNT VDGTLAAAYY YKNMAAKEGF DATA SEQUENCE VYIELDGEGS IDSIKDTLLA QLA 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 0.000 176.077 176.300 -0.372 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.154 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 N N 5.139 123.506 118.700 -0.555 0.000 2.407 2 N HA 0.721 5.461 4.740 -0.000 0.000 0.277 2 N C -1.538 173.565 175.510 -0.678 0.000 0.995 2 N CA -0.180 52.161 53.050 -1.183 0.000 0.903 2 N CB 1.885 39.379 38.487 -1.656 0.000 1.218 2 N HN 0.569 nan 8.380 nan 0.000 0.487 3 I N 1.911 122.224 120.570 -0.429 0.000 2.533 3 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 3 I C -0.857 175.292 176.117 0.054 0.000 1.056 3 I CA -0.817 60.419 61.300 -0.107 0.000 1.057 3 I CB 2.186 40.153 38.000 -0.055 0.000 1.240 3 I HN 0.095 nan 8.210 nan 0.000 0.423 4 L N 6.484 127.694 121.223 -0.022 0.000 2.309 4 L HA 0.584 4.924 4.340 -0.000 0.000 0.282 4 L C -0.599 176.150 176.870 -0.201 0.000 1.036 4 L CA -0.186 54.578 54.840 -0.126 0.000 0.806 4 L CB 1.654 43.544 42.059 -0.282 0.000 1.220 4 L HN 0.456 nan 8.230 nan 0.000 0.429 5 I N 2.291 122.682 120.570 -0.298 0.000 2.608 5 I HA 0.564 4.734 4.170 -0.000 0.000 0.295 5 I C -1.522 174.371 176.117 -0.374 0.000 1.049 5 I CA -0.302 60.879 61.300 -0.199 0.000 1.063 5 I CB 1.452 39.402 38.000 -0.083 0.000 1.248 5 I HN 0.361 nan 8.210 nan 0.000 0.424 6 F N 4.565 124.523 119.950 0.014 0.000 2.565 6 F HA 0.863 5.391 4.527 0.000 0.000 0.313 6 F C 0.324 176.185 175.800 0.102 0.000 1.091 6 F CA -0.566 57.490 58.000 0.094 0.000 0.915 6 F CB 2.379 41.441 39.000 0.103 0.000 1.208 6 F HN 0.502 nan 8.300 nan 0.000 0.453 7 G N 2.407 111.376 108.800 0.282 0.000 2.556 7 G HA2 0.544 4.503 3.960 -0.000 0.000 0.294 7 G HA3 0.544 4.503 3.960 -0.000 0.000 0.294 7 G C -3.486 171.069 174.900 -0.574 0.000 1.516 7 G CA -1.193 43.864 45.100 -0.072 0.000 0.824 7 G HN 0.238 nan 8.290 nan 0.000 0.535 8 P HA 0.221 nan 4.420 nan 0.000 0.274 8 P C -0.291 176.871 177.300 -0.230 0.000 1.246 8 P CA -0.664 61.893 63.100 -0.906 0.000 0.795 8 P CB 0.737 31.984 31.700 -0.754 0.000 1.006 9 N N 0.113 118.800 118.700 -0.023 0.000 2.356 9 N HA 0.199 4.939 4.740 -0.000 0.000 0.252 9 N C 1.604 177.189 175.510 0.125 0.000 1.241 9 N CA 1.872 54.948 53.050 0.044 0.000 0.861 9 N CB -0.657 37.830 38.487 -0.001 0.000 1.075 9 N HN 0.799 nan 8.380 nan 0.000 0.461 10 G N -0.130 108.705 108.800 0.058 0.000 2.175 10 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 10 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 10 G C 0.771 175.690 174.900 0.032 0.000 0.982 10 G CA 0.604 45.742 45.100 0.063 0.000 0.641 10 G HN 0.728 nan 8.290 nan 0.000 0.527 11 S N -0.326 115.375 115.700 0.001 0.000 2.535 11 S HA 0.444 4.914 4.470 -0.000 0.000 0.214 11 S C 2.104 176.702 174.600 -0.005 0.000 0.980 11 S CA 1.321 59.514 58.200 -0.012 0.000 0.907 11 S CB 0.494 63.661 63.200 -0.054 0.000 0.790 11 S HN 2.319 nan 8.310 nan 0.000 0.510 12 G N 2.244 111.042 108.800 -0.002 0.000 2.148 12 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.254 12 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.254 12 G C 0.670 175.562 174.900 -0.013 0.000 0.981 12 G CA 0.641 45.739 45.100 -0.002 0.000 0.670 12 G HN 0.644 nan 8.290 nan 0.000 0.528 13 K N 0.174 120.563 120.400 -0.019 0.000 2.089 13 K HA -0.060 4.260 4.320 -0.000 0.000 0.210 13 K C 2.640 179.220 176.600 -0.034 0.000 1.048 13 K CA 2.500 58.773 56.287 -0.023 0.000 0.926 13 K CB -0.788 31.700 32.500 -0.020 0.000 0.714 13 K HN 0.548 nan 8.250 nan 0.000 0.448 14 G N -0.436 108.348 108.800 -0.028 0.000 2.402 14 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 14 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 14 G C 1.388 176.245 174.900 -0.071 0.000 1.162 14 G CA 1.175 46.247 45.100 -0.047 0.000 0.777 14 G HN 0.374 nan 8.290 nan 0.000 0.539 15 T N 0.908 115.436 114.554 -0.042 0.000 2.684 15 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 15 T C 2.507 177.178 174.700 -0.049 0.000 1.036 15 T CA 1.438 63.515 62.100 -0.038 0.000 1.148 15 T CB -0.128 68.729 68.868 -0.019 0.000 0.863 15 T HN 0.133 nan 8.240 nan 0.000 0.436 16 Q N 0.398 120.170 119.800 -0.047 0.000 2.083 16 Q HA 0.096 4.436 4.340 -0.000 0.000 0.198 16 Q C 2.768 178.728 176.000 -0.067 0.000 0.969 16 Q CA 1.444 57.220 55.803 -0.045 0.000 0.838 16 Q CB -1.175 27.541 28.738 -0.036 0.000 0.900 16 Q HN 0.592 nan 8.270 nan 0.000 0.436 17 G N 1.896 110.637 108.800 -0.098 0.000 2.513 17 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 17 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 17 G C 1.375 176.163 174.900 -0.187 0.000 1.160 17 G CA 1.099 46.102 45.100 -0.161 0.000 0.767 17 G HN 0.419 nan 8.290 nan 0.000 0.571 18 N N 0.316 118.909 118.700 -0.178 0.000 2.084 18 N HA -0.071 4.669 4.740 -0.000 0.000 0.190 18 N C 2.450 177.921 175.510 -0.065 0.000 1.030 18 N CA 1.188 54.160 53.050 -0.130 0.000 0.849 18 N CB -0.170 38.259 38.487 -0.096 0.000 1.012 18 N HN 0.366 nan 8.380 nan 0.000 0.423 19 L N 0.684 121.879 121.223 -0.047 0.000 2.042 19 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 19 L C 2.523 179.401 176.870 0.013 0.000 1.076 19 L CA 0.878 55.706 54.840 -0.021 0.000 0.749 19 L CB -0.585 41.463 42.059 -0.019 0.000 0.893 19 L HN 0.018 nan 8.230 nan 0.000 0.432 20 V N 0.787 120.711 119.914 0.017 0.000 2.307 20 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 20 V C 2.531 178.691 176.094 0.111 0.000 1.045 20 V CA 2.237 64.585 62.300 0.079 0.000 1.024 20 V CB -0.591 31.224 31.823 -0.013 0.000 0.651 20 V HN 0.577 nan 8.190 nan 0.000 0.449 21 K N 0.052 120.471 120.400 0.032 0.000 2.288 21 K HA -0.112 4.208 4.320 -0.000 0.000 0.201 21 K C 1.341 177.975 176.600 0.057 0.000 1.048 21 K CA 1.685 58.005 56.287 0.054 0.000 0.956 21 K CB -0.257 32.264 32.500 0.035 0.000 0.746 21 K HN 0.363 nan 8.250 nan 0.000 0.461 22 D N 1.055 121.471 120.400 0.026 0.000 2.128 22 D HA 0.003 4.643 4.640 -0.000 0.000 0.213 22 D C 0.315 176.592 176.300 -0.038 0.000 0.983 22 D CA 1.689 55.687 54.000 -0.003 0.000 0.889 22 D CB -0.705 40.081 40.800 -0.022 0.000 1.018 22 D HN 0.319 nan 8.370 nan 0.000 0.448 23 K N 0.319 120.660 120.400 -0.098 0.000 2.530 23 K HA -0.020 4.299 4.320 -0.000 0.000 0.280 23 K C -0.073 176.372 176.600 -0.259 0.000 1.004 23 K CA 0.397 56.494 56.287 -0.317 0.000 1.071 23 K CB -1.207 31.026 32.500 -0.444 0.000 0.876 23 K HN 0.482 nan 8.250 nan 0.000 0.487 24 Y N -1.064 119.221 120.300 -0.025 0.000 4.745 24 Y HA -0.283 4.266 4.550 -0.001 0.000 0.295 24 Y C 1.236 177.130 175.900 -0.010 0.000 0.956 24 Y CA 0.942 59.029 58.100 -0.022 0.000 1.684 24 Y CB -2.438 36.000 38.460 -0.038 0.000 1.002 24 Y HN 1.054 nan 8.280 nan 0.000 0.430 25 S N -0.062 115.690 115.700 0.087 0.000 3.581 25 S HA -0.225 4.245 4.470 -0.000 0.000 0.354 25 S C 0.247 174.896 174.600 0.081 0.000 1.059 25 S CA 0.938 59.176 58.200 0.064 0.000 1.060 25 S CB -1.416 61.810 63.200 0.043 0.000 0.908 25 S HN 0.455 nan 8.310 nan 0.000 0.475 26 L N 0.579 121.861 121.223 0.098 0.000 2.436 26 L HA 0.518 4.858 4.340 -0.000 0.000 0.265 26 L C 0.862 177.807 176.870 0.125 0.000 1.168 26 L CA -0.289 54.615 54.840 0.106 0.000 0.815 26 L CB 0.438 42.560 42.059 0.105 0.000 1.109 26 L HN 0.358 nan 8.230 nan 0.000 0.462 27 A N 1.697 124.609 122.820 0.154 0.000 2.404 27 A HA 0.118 4.437 4.320 -0.000 0.000 0.273 27 A C -0.119 177.594 177.584 0.215 0.000 1.144 27 A CA -0.256 51.878 52.037 0.161 0.000 0.806 27 A CB -0.321 18.768 19.000 0.149 0.000 1.080 27 A HN 0.816 nan 8.150 nan 0.000 0.509 28 H N 4.338 123.454 119.070 0.077 0.000 2.864 28 H HA 0.302 4.857 4.556 -0.001 0.000 0.281 28 H C -0.921 174.436 175.328 0.049 0.000 1.093 28 H CA -0.574 55.514 56.048 0.065 0.000 1.453 28 H CB 0.317 30.103 29.762 0.040 0.000 1.462 28 H HN 0.401 nan 8.280 nan 0.000 0.480 29 I N 5.986 126.487 120.570 -0.114 0.000 2.328 29 I HA 0.099 4.269 4.170 -0.000 0.000 0.287 29 I C -0.007 175.925 176.117 -0.309 0.000 1.012 29 I CA -0.624 60.556 61.300 -0.201 0.000 1.195 29 I CB 0.852 38.774 38.000 -0.130 0.000 1.350 29 I HN 0.707 nan 8.210 nan 0.000 0.464 30 E N 3.760 123.742 120.200 -0.364 0.000 2.281 30 E HA 0.738 5.088 4.350 -0.000 0.000 0.262 30 E C 0.898 177.420 176.600 -0.130 0.000 0.933 30 E CA -0.429 55.826 56.400 -0.242 0.000 0.809 30 E CB 0.918 30.454 29.700 -0.273 0.000 1.242 30 E HN 0.478 nan 8.360 nan 0.000 0.418 31 S N 1.402 117.049 115.700 -0.088 0.000 2.365 31 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 31 S C 1.849 176.359 174.600 -0.150 0.000 1.039 31 S CA 1.894 60.036 58.200 -0.096 0.000 1.033 31 S CB -1.537 61.610 63.200 -0.089 0.000 0.887 31 S HN 0.696 nan 8.310 nan 0.000 0.447 32 G N 0.827 109.540 108.800 -0.145 0.000 2.491 32 G HA2 0.043 4.003 3.960 -0.000 0.000 0.218 32 G HA3 0.043 4.003 3.960 -0.000 0.000 0.218 32 G C 1.632 176.528 174.900 -0.008 0.000 1.180 32 G CA 1.331 46.366 45.100 -0.108 0.000 0.774 32 G HN 0.764 nan 8.290 nan 0.000 0.562 33 G N 0.889 109.676 108.800 -0.021 0.000 2.442 33 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 33 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 33 G C 1.781 176.712 174.900 0.051 0.000 1.141 33 G CA 0.883 45.983 45.100 -0.001 0.000 0.763 33 G HN 0.473 nan 8.290 nan 0.000 0.554 34 I N -0.150 120.470 120.570 0.083 0.000 2.127 34 I HA -0.179 3.991 4.170 -0.000 0.000 0.241 34 I C 2.482 178.779 176.117 0.299 0.000 1.075 34 I CA 1.061 62.463 61.300 0.170 0.000 1.334 34 I CB -0.379 37.703 38.000 0.138 0.000 1.040 34 I HN 0.035 nan 8.210 nan 0.000 0.405 35 F N 1.032 120.984 119.950 0.003 0.000 2.095 35 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 35 F C 2.732 178.556 175.800 0.039 0.000 1.104 35 F CA 1.401 59.413 58.000 0.020 0.000 1.232 35 F CB -0.956 38.041 39.000 -0.005 0.000 0.987 35 F HN -0.083 nan 8.300 nan 0.000 0.475 36 R N 0.222 120.837 120.500 0.190 0.000 2.094 36 R HA -0.257 4.083 4.340 -0.000 0.000 0.239 36 R C 2.341 178.664 176.300 0.039 0.000 1.137 36 R CA 2.064 58.218 56.100 0.090 0.000 0.943 36 R CB -0.593 29.739 30.300 0.053 0.000 0.850 36 R HN 0.453 nan 8.270 nan 0.000 0.433 37 E N -0.598 119.609 120.200 0.011 0.000 2.085 37 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 37 E C 1.598 178.098 176.600 -0.167 0.000 0.994 37 E CA 1.368 57.710 56.400 -0.098 0.000 0.801 37 E CB -0.028 29.577 29.700 -0.159 0.000 0.743 37 E HN 0.545 nan 8.360 nan 0.000 0.453 38 H N -0.519 118.517 119.070 -0.056 0.000 2.344 38 H HA 0.031 4.587 4.556 -0.000 0.000 0.307 38 H C 2.321 177.601 175.328 -0.079 0.000 1.057 38 H CA 1.160 57.154 56.048 -0.091 0.000 1.373 38 H CB 0.079 29.742 29.762 -0.164 0.000 1.421 38 H HN 0.173 nan 8.280 nan 0.000 0.532 39 I N 0.649 121.254 120.570 0.059 0.000 2.110 39 I HA -0.135 4.035 4.170 -0.000 0.000 0.236 39 I C 2.850 178.982 176.117 0.026 0.000 1.068 39 I CA 1.361 62.677 61.300 0.027 0.000 1.333 39 I CB -0.847 37.180 38.000 0.045 0.000 1.054 39 I HN 0.243 nan 8.210 nan 0.000 0.402 40 G N 0.109 108.929 108.800 0.033 0.000 2.649 40 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 40 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 40 G C 1.659 176.557 174.900 -0.003 0.000 1.189 40 G CA 1.171 46.281 45.100 0.017 0.000 0.777 40 G HN 0.553 nan 8.290 nan 0.000 0.602 41 G N -0.555 108.232 108.800 -0.022 0.000 3.042 41 G HA2 0.397 4.357 3.960 -0.000 0.000 0.212 41 G HA3 0.397 4.357 3.960 -0.000 0.000 0.212 41 G C 1.205 176.084 174.900 -0.035 0.000 1.166 41 G CA 0.535 45.611 45.100 -0.041 0.000 0.767 41 G HN 1.516 nan 8.290 nan 0.000 0.546 42 G N 1.207 109.997 108.800 -0.016 0.000 2.323 42 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.292 42 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.292 42 G C 0.665 175.561 174.900 -0.006 0.000 1.040 42 G CA 0.776 45.873 45.100 -0.006 0.000 0.942 42 G HN 1.261 nan 8.290 nan 0.000 0.506 43 T N -2.778 111.775 114.554 -0.002 0.000 2.716 43 T HA 0.238 4.588 4.350 -0.000 0.000 0.335 43 T C 1.352 176.070 174.700 0.031 0.000 1.081 43 T CA 0.707 62.820 62.100 0.022 0.000 1.073 43 T CB 0.998 69.924 68.868 0.096 0.000 0.993 43 T HN 0.161 nan 8.240 nan 0.000 0.547 44 E N 0.268 120.483 120.200 0.024 0.000 2.106 44 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 44 E C 2.133 178.732 176.600 -0.002 0.000 0.984 44 E CA 0.879 57.283 56.400 0.007 0.000 0.806 44 E CB -0.349 29.351 29.700 0.001 0.000 0.750 44 E HN 0.656 nan 8.360 nan 0.000 0.458 45 L N -0.127 121.093 121.223 -0.005 0.000 2.072 45 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 45 L C 2.498 179.315 176.870 -0.087 0.000 1.079 45 L CA 1.165 55.961 54.840 -0.074 0.000 0.752 45 L CB -0.607 41.347 42.059 -0.174 0.000 0.906 45 L HN 0.161 nan 8.230 nan 0.000 0.436 46 G N -0.039 108.746 108.800 -0.025 0.000 2.422 46 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 46 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 46 G C 1.675 176.562 174.900 -0.022 0.000 1.146 46 G CA 0.525 45.606 45.100 -0.033 0.000 0.769 46 G HN 0.290 nan 8.290 nan 0.000 0.547 47 K N 0.362 120.759 120.400 -0.005 0.000 2.097 47 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 47 K C 2.539 179.142 176.600 0.005 0.000 1.050 47 K CA 1.011 57.296 56.287 -0.002 0.000 0.938 47 K CB -0.094 32.403 32.500 -0.004 0.000 0.718 47 K HN 0.207 nan 8.250 nan 0.000 0.442 48 K N 0.568 120.976 120.400 0.014 0.000 2.057 48 K HA -0.069 4.250 4.320 -0.000 0.000 0.206 48 K C 2.306 178.999 176.600 0.155 0.000 1.050 48 K CA 1.137 57.462 56.287 0.063 0.000 0.935 48 K CB -0.161 32.383 32.500 0.073 0.000 0.715 48 K HN 0.095 nan 8.250 nan 0.000 0.439 49 A N 2.151 125.014 122.820 0.072 0.000 1.908 49 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 49 A C 2.090 179.770 177.584 0.161 0.000 1.181 49 A CA 1.810 53.897 52.037 0.084 0.000 0.627 49 A CB -0.430 18.457 19.000 -0.189 0.000 0.818 49 A HN 0.244 nan 8.150 nan 0.000 0.445 50 K N -0.168 120.272 120.400 0.067 0.000 2.209 50 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 50 K C 1.804 178.432 176.600 0.047 0.000 1.048 50 K CA 1.426 57.749 56.287 0.061 0.000 0.940 50 K CB -0.160 32.358 32.500 0.029 0.000 0.729 50 K HN 0.662 nan 8.250 nan 0.000 0.451 51 E N -0.324 119.875 120.200 -0.002 0.000 2.097 51 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 51 E C 1.785 178.276 176.600 -0.182 0.000 1.000 51 E CA 1.606 57.927 56.400 -0.131 0.000 0.804 51 E CB -0.207 29.344 29.700 -0.248 0.000 0.740 51 E HN 0.312 nan 8.360 nan 0.000 0.454 52 F N 0.657 120.608 119.950 0.002 0.000 2.113 52 F HA -0.128 4.399 4.527 -0.001 0.000 0.297 52 F C 2.284 178.102 175.800 0.031 0.000 1.103 52 F CA 0.855 58.865 58.000 0.016 0.000 1.248 52 F CB -0.366 38.646 39.000 0.019 0.000 0.999 52 F HN -0.048 nan 8.300 nan 0.000 0.475 53 I N 0.154 120.863 120.570 0.231 0.000 2.163 53 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 53 I C 1.648 177.824 176.117 0.099 0.000 1.085 53 I CA 1.431 62.829 61.300 0.164 0.000 1.347 53 I CB -0.516 37.583 38.000 0.166 0.000 1.044 53 I HN 0.055 nan 8.210 nan 0.000 0.408 54 D N 0.636 121.075 120.400 0.065 0.000 2.378 54 D HA -0.135 4.505 4.640 -0.000 0.000 0.222 54 D C 1.777 178.088 176.300 0.019 0.000 0.980 54 D CA 0.739 54.758 54.000 0.032 0.000 0.907 54 D CB -0.134 40.673 40.800 0.011 0.000 0.899 54 D HN 0.536 nan 8.370 nan 0.000 0.527 55 R N -1.238 119.277 120.500 0.024 0.000 2.508 55 R HA 0.340 4.680 4.340 -0.000 0.000 0.300 55 R C 1.087 177.412 176.300 0.043 0.000 0.970 55 R CA 0.422 56.532 56.100 0.017 0.000 1.102 55 R CB 0.087 30.379 30.300 -0.012 0.000 1.246 55 R HN -0.076 nan 8.270 nan 0.000 0.539 56 G N 0.815 109.653 108.800 0.063 0.000 2.143 56 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.249 56 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.249 56 G C -0.691 174.263 174.900 0.089 0.000 0.981 56 G CA 0.284 45.425 45.100 0.067 0.000 0.665 56 G HN 0.461 nan 8.290 nan 0.000 0.528 57 D N -0.219 120.261 120.400 0.132 0.000 2.332 57 D HA 0.573 5.213 4.640 -0.000 0.000 0.252 57 D C 1.225 177.629 176.300 0.175 0.000 1.050 57 D CA -0.490 53.611 54.000 0.168 0.000 0.970 57 D CB 0.987 41.947 40.800 0.266 0.000 1.141 57 D HN 0.192 nan 8.370 nan 0.000 0.485 58 L N 0.675 121.968 121.223 0.117 0.000 2.417 58 L HA 0.161 4.501 4.340 -0.000 0.000 0.268 58 L C 0.132 176.986 176.870 -0.026 0.000 1.158 58 L CA -0.779 54.106 54.840 0.075 0.000 0.819 58 L CB 0.752 42.835 42.059 0.039 0.000 1.112 58 L HN 0.014 nan 8.230 nan 0.000 0.458 59 V N 3.411 123.317 119.914 -0.013 0.000 2.529 59 V HA 0.073 4.193 4.120 -0.000 0.000 0.292 59 V C -1.856 174.045 176.094 -0.322 0.000 1.028 59 V CA -1.130 61.023 62.300 -0.246 0.000 1.074 59 V CB 0.380 32.157 31.823 -0.076 0.000 0.958 59 V HN 0.638 nan 8.190 nan 0.000 0.481 60 P HA 0.122 nan 4.420 nan 0.000 0.269 60 P C 0.303 177.497 177.300 -0.176 0.000 1.209 60 P CA -0.155 62.739 63.100 -0.344 0.000 0.776 60 P CB 0.568 32.026 31.700 -0.402 0.000 0.876 61 D N 0.978 121.332 120.400 -0.078 0.000 2.182 61 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 61 D C 1.767 178.047 176.300 -0.033 0.000 0.986 61 D CA 1.960 55.958 54.000 -0.003 0.000 0.847 61 D CB -0.743 40.073 40.800 0.026 0.000 0.942 61 D HN 0.569 nan 8.370 nan 0.000 0.467 62 D N -0.387 119.975 120.400 -0.064 0.000 2.378 62 D HA -0.000 4.640 4.640 -0.000 0.000 0.222 62 D C 1.928 178.174 176.300 -0.089 0.000 0.980 62 D CA 0.649 54.613 54.000 -0.060 0.000 0.907 62 D CB -0.332 40.439 40.800 -0.048 0.000 0.899 62 D HN 0.241 nan 8.370 nan 0.000 0.527 63 I N -1.235 119.255 120.570 -0.134 0.000 3.812 63 I HA -0.022 4.148 4.170 -0.000 0.000 0.292 63 I C 2.587 178.565 176.117 -0.231 0.000 1.206 63 I CA 0.525 61.721 61.300 -0.173 0.000 1.370 63 I CB 0.253 38.140 38.000 -0.188 0.000 1.328 63 I HN 0.052 nan 8.210 nan 0.000 0.453 64 T N 2.184 116.620 114.554 -0.197 0.000 2.665 64 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 64 T C 1.981 176.521 174.700 -0.266 0.000 1.035 64 T CA 1.431 63.408 62.100 -0.204 0.000 1.151 64 T CB -0.088 68.782 68.868 0.003 0.000 0.862 64 T HN 0.086 nan 8.240 nan 0.000 0.438 65 I N 1.580 122.064 120.570 -0.145 0.000 2.142 65 I HA -0.088 4.082 4.170 -0.000 0.000 0.240 65 I C -0.612 175.399 176.117 -0.177 0.000 1.078 65 I CA 1.404 62.629 61.300 -0.124 0.000 1.343 65 I CB -2.448 35.559 38.000 0.012 0.000 1.046 65 I HN 0.200 nan 8.210 nan 0.000 0.405 66 P HA -0.109 nan 4.420 nan 0.000 0.221 66 P C 2.112 179.269 177.300 -0.238 0.000 1.150 66 P CA 1.395 64.401 63.100 -0.158 0.000 0.800 66 P CB -0.106 31.521 31.700 -0.122 0.000 0.787 67 M N -0.892 118.483 119.600 -0.374 0.000 2.080 67 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 67 M C 2.104 178.159 176.300 -0.408 0.000 1.068 67 M CA 1.688 56.605 55.300 -0.639 0.000 1.109 67 M CB -1.063 31.038 32.600 -0.831 0.000 1.342 67 M HN -0.206 nan 8.290 nan 0.000 0.405 68 V N 0.644 120.332 119.914 -0.377 0.000 2.255 68 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 68 V C 2.436 178.367 176.094 -0.271 0.000 1.051 68 V CA 1.475 63.561 62.300 -0.357 0.000 1.018 68 V CB -0.654 30.858 31.823 -0.518 0.000 0.641 68 V HN 0.433 nan 8.190 nan 0.000 0.445 69 L N -0.175 120.915 121.223 -0.222 0.000 2.046 69 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 69 L C 2.610 179.413 176.870 -0.110 0.000 1.077 69 L CA 2.011 56.754 54.840 -0.161 0.000 0.747 69 L CB -1.276 40.721 42.059 -0.103 0.000 0.896 69 L HN 0.511 nan 8.230 nan 0.000 0.432 70 E N -0.879 119.280 120.200 -0.069 0.000 2.085 70 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 70 E C 1.970 178.576 176.600 0.012 0.000 0.994 70 E CA 1.834 58.241 56.400 0.012 0.000 0.801 70 E CB -0.045 29.732 29.700 0.128 0.000 0.743 70 E HN 0.489 nan 8.360 nan 0.000 0.453 71 T N 1.643 116.205 114.554 0.013 0.000 2.812 71 T HA -0.049 4.301 4.350 -0.000 0.000 0.264 71 T C 2.040 176.677 174.700 -0.104 0.000 1.042 71 T CA 0.583 62.665 62.100 -0.029 0.000 1.140 71 T CB -0.150 68.708 68.868 -0.018 0.000 0.870 71 T HN 0.076 nan 8.240 nan 0.000 0.445 72 L N 0.687 121.778 121.223 -0.219 0.000 2.043 72 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 72 L C 2.650 179.489 176.870 -0.052 0.000 1.075 72 L CA 1.565 56.214 54.840 -0.320 0.000 0.752 72 L CB -0.580 41.064 42.059 -0.691 0.000 0.891 72 L HN 0.295 nan 8.230 nan 0.000 0.432 73 E N -0.252 119.932 120.200 -0.027 0.000 2.107 73 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 73 E C 2.214 178.834 176.600 0.033 0.000 0.982 73 E CA 1.374 57.793 56.400 0.031 0.000 0.809 73 E CB 0.156 29.866 29.700 0.017 0.000 0.756 73 E HN 0.576 nan 8.360 nan 0.000 0.459 74 S N 0.543 116.247 115.700 0.007 0.000 2.289 74 S HA 0.001 4.471 4.470 -0.000 0.000 0.193 74 S C 1.803 176.412 174.600 0.016 0.000 1.002 74 S CA 0.236 58.438 58.200 0.002 0.000 0.951 74 S CB -0.370 62.813 63.200 -0.027 0.000 0.920 74 S HN -0.023 nan 8.310 nan 0.000 0.502 75 K N 1.370 121.770 120.400 0.000 0.000 2.103 75 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 75 K C 1.796 178.436 176.600 0.067 0.000 1.048 75 K CA 1.266 57.564 56.287 0.018 0.000 0.930 75 K CB -0.616 31.881 32.500 -0.004 0.000 0.716 75 K HN 0.601 nan 8.250 nan 0.000 0.444 76 G N 1.412 110.267 108.800 0.092 0.000 3.371 76 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.248 76 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.248 76 G C 0.983 176.055 174.900 0.286 0.000 1.161 76 G CA -0.184 45.059 45.100 0.237 0.000 0.796 76 G HN 0.310 nan 8.290 nan 0.000 0.539 77 K N 0.122 120.620 120.400 0.162 0.000 2.103 77 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 77 K C 0.733 177.400 176.600 0.113 0.000 1.048 77 K CA 1.578 57.945 56.287 0.134 0.000 0.930 77 K CB 0.014 32.562 32.500 0.081 0.000 0.716 77 K HN 0.021 nan 8.250 nan 0.000 0.444 78 D N 0.994 121.453 120.400 0.098 0.000 2.336 78 D HA 0.189 4.829 4.640 -0.000 0.000 0.228 78 D C 0.042 176.376 176.300 0.056 0.000 1.120 78 D CA 0.789 54.829 54.000 0.067 0.000 0.839 78 D CB 0.653 41.487 40.800 0.056 0.000 0.932 78 D HN 0.516 nan 8.370 nan 0.000 0.509 79 G N 1.382 110.220 108.800 0.063 0.000 2.931 79 G HA2 0.061 4.021 3.960 -0.000 0.000 0.675 79 G HA3 0.061 4.021 3.960 -0.000 0.000 0.675 79 G C -1.091 173.862 174.900 0.089 0.000 1.339 79 G CA -1.038 44.045 45.100 -0.028 0.000 0.866 79 G HN 0.085 nan 8.290 nan 0.000 0.616 80 W N 1.481 122.802 121.300 0.034 0.000 2.950 80 W HA 0.750 5.410 4.660 -0.000 0.000 0.340 80 W C -1.588 174.947 176.519 0.027 0.000 1.139 80 W CA -1.783 55.580 57.345 0.030 0.000 1.188 80 W CB 1.868 31.337 29.460 0.015 0.000 1.426 80 W HN 0.904 nan 8.180 nan 0.000 0.531 81 L N 4.395 125.861 121.223 0.404 0.000 2.316 81 L HA 0.508 4.848 4.340 -0.000 0.000 0.280 81 L C -1.357 175.716 176.870 0.338 0.000 1.006 81 L CA -0.722 54.312 54.840 0.324 0.000 0.836 81 L CB 1.113 43.295 42.059 0.205 0.000 1.221 81 L HN 0.428 nan 8.230 nan 0.000 0.418 82 L N 5.162 126.574 121.223 0.314 0.000 2.264 82 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 82 L C -1.141 175.726 176.870 -0.005 0.000 1.044 82 L CA 0.285 55.178 54.840 0.089 0.000 0.807 82 L CB 1.102 43.147 42.059 -0.024 0.000 1.192 82 L HN 0.720 nan 8.230 nan 0.000 0.425 83 D N 3.585 123.977 120.400 -0.014 0.000 2.620 83 D HA 0.596 5.236 4.640 -0.000 0.000 0.252 83 D C 0.570 176.855 176.300 -0.026 0.000 1.207 83 D CA 0.443 54.439 54.000 -0.008 0.000 0.884 83 D CB 1.489 42.413 40.800 0.206 0.000 1.262 83 D HN 0.777 nan 8.370 nan 0.000 0.552 84 G N 2.774 111.538 108.800 -0.061 0.000 2.195 84 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.224 84 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.224 84 G C -0.136 174.800 174.900 0.060 0.000 0.990 84 G CA 0.018 45.122 45.100 0.007 0.000 0.639 84 G HN 0.498 nan 8.290 nan 0.000 0.514 85 F N 2.909 122.791 119.950 -0.115 0.000 2.569 85 F HA 0.701 5.227 4.527 -0.001 0.000 0.312 85 F C -2.313 173.425 175.800 -0.103 0.000 1.109 85 F CA -2.190 55.769 58.000 -0.068 0.000 0.919 85 F CB 2.547 41.510 39.000 -0.062 0.000 1.211 85 F HN -0.039 nan 8.300 nan 0.000 0.446 86 P HA 0.308 nan 4.420 nan 0.000 0.276 86 P C -0.621 176.499 177.300 -0.301 0.000 1.244 86 P CA -0.267 62.281 63.100 -0.920 0.000 0.801 86 P CB 1.541 32.980 31.700 -0.435 0.000 1.006 87 R N 0.691 120.983 120.500 -0.346 0.000 2.282 87 R HA 0.117 4.457 4.340 -0.000 0.000 0.195 87 R C 0.497 176.718 176.300 -0.132 0.000 0.909 87 R CA 0.314 56.340 56.100 -0.124 0.000 1.039 87 R CB -0.086 30.161 30.300 -0.088 0.000 1.015 87 R HN 0.648 nan 8.270 nan 0.000 0.513 88 N N -1.797 116.798 118.700 -0.175 0.000 2.831 88 N HA 0.048 4.788 4.740 -0.000 0.000 0.276 88 N C 0.478 175.889 175.510 -0.164 0.000 1.416 88 N CA -0.560 52.400 53.050 -0.150 0.000 0.799 88 N CB 0.611 39.027 38.487 -0.119 0.000 1.554 88 N HN -0.186 nan 8.380 nan 0.000 0.541 89 T N -2.898 111.556 114.554 -0.166 0.000 2.904 89 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 89 T C 1.628 176.174 174.700 -0.258 0.000 1.059 89 T CA 1.153 63.117 62.100 -0.227 0.000 1.137 89 T CB -0.602 68.149 68.868 -0.194 0.000 0.879 89 T HN 0.222 nan 8.240 nan 0.000 0.467 90 V N 2.279 122.092 119.914 -0.170 0.000 2.261 90 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 90 V C 2.946 178.975 176.094 -0.108 0.000 1.047 90 V CA 2.062 64.285 62.300 -0.128 0.000 1.015 90 V CB -0.987 30.789 31.823 -0.078 0.000 0.642 90 V HN 0.503 nan 8.190 nan 0.000 0.446 91 Q N 0.043 119.775 119.800 -0.112 0.000 2.077 91 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 91 Q C 2.401 178.372 176.000 -0.048 0.000 0.989 91 Q CA 1.992 57.736 55.803 -0.098 0.000 0.853 91 Q CB -0.518 27.992 28.738 -0.380 0.000 0.907 91 Q HN 0.682 nan 8.270 nan 0.000 0.418 92 A N 0.918 123.676 122.820 -0.103 0.000 1.877 92 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 92 A C 2.036 179.596 177.584 -0.041 0.000 1.186 92 A CA 1.691 53.763 52.037 0.059 0.000 0.620 92 A CB -0.632 18.365 19.000 -0.005 0.000 0.822 92 A HN 0.403 nan 8.150 nan 0.000 0.443 93 Q N -0.439 119.105 119.800 -0.427 0.000 2.084 93 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 93 Q C 1.972 178.019 176.000 0.078 0.000 0.978 93 Q CA 1.788 57.395 55.803 -0.327 0.000 0.844 93 Q CB -0.094 28.392 28.738 -0.420 0.000 0.898 93 Q HN 0.671 nan 8.270 nan 0.000 0.426 94 K N -0.014 120.420 120.400 0.056 0.000 2.148 94 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 94 K C 2.018 178.724 176.600 0.176 0.000 1.050 94 K CA 0.773 57.122 56.287 0.103 0.000 0.942 94 K CB -0.053 32.493 32.500 0.077 0.000 0.724 94 K HN 0.156 nan 8.250 nan 0.000 0.446 95 L N 0.266 121.652 121.223 0.271 0.000 2.056 95 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 95 L C 1.939 179.028 176.870 0.364 0.000 1.078 95 L CA 1.528 56.570 54.840 0.336 0.000 0.749 95 L CB -0.464 41.881 42.059 0.477 0.000 0.901 95 L HN 0.064 nan 8.230 nan 0.000 0.433 96 F N 0.692 120.839 119.950 0.329 0.000 2.146 96 F HA -0.118 4.409 4.527 -0.001 0.000 0.298 96 F C 2.285 178.227 175.800 0.235 0.000 1.096 96 F CA 1.792 60.006 58.000 0.358 0.000 1.275 96 F CB -0.281 38.989 39.000 0.450 0.000 1.008 96 F HN 0.210 nan 8.300 nan 0.000 0.480 97 E N 0.104 120.348 120.200 0.073 0.000 2.110 97 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 97 E C 2.317 178.876 176.600 -0.068 0.000 0.988 97 E CA 1.106 57.473 56.400 -0.056 0.000 0.804 97 E CB -0.357 29.374 29.700 0.052 0.000 0.745 97 E HN 0.491 nan 8.360 nan 0.000 0.458 98 A N 0.747 123.567 122.820 0.000 0.000 1.897 98 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 98 A C 2.133 179.705 177.584 -0.020 0.000 1.181 98 A CA 0.802 52.837 52.037 -0.004 0.000 0.620 98 A CB -0.483 18.529 19.000 0.019 0.000 0.821 98 A HN 0.128 nan 8.150 nan 0.000 0.443 99 L N -0.645 120.572 121.223 -0.009 0.000 2.046 99 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 99 L C 2.932 179.765 176.870 -0.062 0.000 1.077 99 L CA 1.480 56.327 54.840 0.012 0.000 0.747 99 L CB -0.595 41.531 42.059 0.112 0.000 0.896 99 L HN 0.475 nan 8.230 nan 0.000 0.432 100 Q N -0.154 119.520 119.800 -0.210 0.000 2.084 100 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 100 Q C 2.464 178.411 176.000 -0.089 0.000 0.978 100 Q CA 2.127 57.807 55.803 -0.205 0.000 0.844 100 Q CB -0.242 28.285 28.738 -0.353 0.000 0.898 100 Q HN 0.695 nan 8.270 nan 0.000 0.426 101 E N 1.412 121.569 120.200 -0.072 0.000 2.058 101 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 101 E C 1.932 178.523 176.600 -0.016 0.000 0.997 101 E CA 2.013 58.393 56.400 -0.034 0.000 0.801 101 E CB -0.991 28.693 29.700 -0.026 0.000 0.746 101 E HN 0.519 nan 8.360 nan 0.000 0.450 102 K N -0.376 120.020 120.400 -0.008 0.000 2.525 102 K HA 0.380 4.700 4.320 -0.000 0.000 0.192 102 K C 2.065 178.678 176.600 0.022 0.000 1.029 102 K CA 1.179 57.472 56.287 0.011 0.000 1.029 102 K CB -1.123 31.389 32.500 0.019 0.000 0.814 102 K HN 1.607 nan 8.250 nan 0.000 0.503 103 G N 0.098 108.906 108.800 0.014 0.000 2.225 103 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 103 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 103 G C 0.177 175.109 174.900 0.054 0.000 1.024 103 G CA 0.522 45.637 45.100 0.026 0.000 0.784 103 G HN 0.649 nan 8.290 nan 0.000 0.507 104 M N 0.218 119.865 119.600 0.078 0.000 2.216 104 M HA 0.468 4.948 4.480 -0.000 0.000 0.356 104 M C 0.027 176.418 176.300 0.150 0.000 1.205 104 M CA -0.310 55.072 55.300 0.137 0.000 1.122 104 M CB 0.530 33.252 32.600 0.205 0.000 1.571 104 M HN -0.076 nan 8.290 nan 0.000 0.464 105 K N 5.281 125.756 120.400 0.125 0.000 2.221 105 K HA 0.531 4.850 4.320 -0.000 0.000 0.258 105 K C -0.961 175.673 176.600 0.056 0.000 0.944 105 K CA -0.544 55.811 56.287 0.113 0.000 0.823 105 K CB 1.696 34.234 32.500 0.063 0.000 1.113 105 K HN 0.719 nan 8.250 nan 0.000 0.431 106 I N 2.415 123.047 120.570 0.103 0.000 2.519 106 I HA 0.038 4.208 4.170 -0.000 0.000 0.287 106 I C 1.006 177.064 176.117 -0.099 0.000 1.047 106 I CA 0.024 61.275 61.300 -0.081 0.000 1.381 106 I CB 0.666 38.540 38.000 -0.210 0.000 1.417 106 I HN 0.602 nan 8.210 nan 0.000 0.540 107 N N 3.594 122.154 118.700 -0.232 0.000 2.454 107 N HA 0.262 5.002 4.740 -0.000 0.000 0.177 107 N C -0.848 174.298 175.510 -0.606 0.000 1.049 107 N CA 0.366 53.189 53.050 -0.379 0.000 0.887 107 N CB 0.391 38.634 38.487 -0.407 0.000 1.095 107 N HN 0.325 nan 8.380 nan 0.000 0.446 108 F N -0.293 119.607 119.950 -0.083 0.000 2.641 108 F HA 0.525 5.052 4.527 -0.000 0.000 0.308 108 F C -1.026 174.689 175.800 -0.143 0.000 1.105 108 F CA -1.106 56.869 58.000 -0.042 0.000 0.964 108 F CB 1.846 40.786 39.000 -0.101 0.000 1.294 108 F HN -0.399 nan 8.300 nan 0.000 0.442 109 V N 3.746 123.737 119.914 0.129 0.000 2.577 109 V HA 0.524 4.644 4.120 -0.000 0.000 0.303 109 V C -0.603 175.377 176.094 -0.189 0.000 1.042 109 V CA -0.651 61.626 62.300 -0.038 0.000 0.872 109 V CB 2.131 33.992 31.823 0.063 0.000 0.998 109 V HN 0.537 nan 8.190 nan 0.000 0.423 110 I N 3.884 124.362 120.570 -0.153 0.000 2.433 110 I HA 0.519 4.688 4.170 -0.000 0.000 0.292 110 I C -0.211 175.849 176.117 -0.096 0.000 1.001 110 I CA -0.315 60.879 61.300 -0.176 0.000 1.119 110 I CB 1.913 39.855 38.000 -0.097 0.000 1.289 110 I HN 0.625 nan 8.210 nan 0.000 0.438 111 E N 7.172 127.286 120.200 -0.143 0.000 2.199 111 E HA 0.495 4.845 4.350 -0.000 0.000 0.265 111 E C -1.276 175.370 176.600 0.076 0.000 0.882 111 E CA -0.692 55.742 56.400 0.057 0.000 0.759 111 E CB 1.727 31.491 29.700 0.107 0.000 1.148 111 E HN 0.506 nan 8.360 nan 0.000 0.412 112 I N 5.182 125.810 120.570 0.097 0.000 2.312 112 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 112 I C -0.604 175.566 176.117 0.089 0.000 1.031 112 I CA -0.679 60.661 61.300 0.066 0.000 1.293 112 I CB 0.615 38.632 38.000 0.028 0.000 1.403 112 I HN 0.359 nan 8.210 nan 0.000 0.484 113 L N 7.849 129.133 121.223 0.102 0.000 2.295 113 L HA 0.587 4.927 4.340 -0.000 0.000 0.285 113 L C -0.613 176.321 176.870 0.107 0.000 1.035 113 L CA -0.306 54.613 54.840 0.131 0.000 0.806 113 L CB 1.439 43.586 42.059 0.145 0.000 1.214 113 L HN 0.405 nan 8.230 nan 0.000 0.426 114 L N 5.123 126.428 121.223 0.136 0.000 2.611 114 L HA 0.622 4.961 4.340 -0.000 0.000 0.260 114 L C -2.564 174.399 176.870 0.156 0.000 0.924 114 L CA -1.147 53.757 54.840 0.107 0.000 0.901 114 L CB 2.102 44.202 42.059 0.069 0.000 1.369 114 L HN 0.304 nan 8.230 nan 0.000 0.415 115 P HA 0.283 nan 4.420 nan 0.000 0.272 115 P C 0.308 177.505 177.300 -0.171 0.000 1.223 115 P CA -0.296 62.802 63.100 -0.004 0.000 0.784 115 P CB 0.686 32.365 31.700 -0.035 0.000 0.923 116 R N 1.900 122.075 120.500 -0.542 0.000 2.096 116 R HA -0.245 4.095 4.340 -0.000 0.000 0.240 116 R C 2.231 178.276 176.300 -0.426 0.000 1.139 116 R CA 2.483 58.033 56.100 -0.916 0.000 0.952 116 R CB -0.741 28.912 30.300 -1.078 0.000 0.854 116 R HN 0.647 nan 8.270 nan 0.000 0.436 117 E N -0.262 119.775 120.200 -0.271 0.000 2.204 117 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 117 E C 1.932 178.431 176.600 -0.168 0.000 0.989 117 E CA 1.260 57.552 56.400 -0.179 0.000 0.824 117 E CB -0.550 29.065 29.700 -0.142 0.000 0.756 117 E HN 0.278 nan 8.360 nan 0.000 0.477 118 V N 0.943 120.772 119.914 -0.142 0.000 2.270 118 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 118 V C 2.998 179.042 176.094 -0.085 0.000 1.043 118 V CA 1.773 64.008 62.300 -0.108 0.000 1.014 118 V CB -0.770 31.021 31.823 -0.052 0.000 0.645 118 V HN 0.661 nan 8.190 nan 0.000 0.447 119 A N 0.050 122.834 122.820 -0.061 0.000 1.892 119 A HA -0.330 3.990 4.320 -0.000 0.000 0.218 119 A C 2.348 179.988 177.584 0.093 0.000 1.188 119 A CA 2.540 54.588 52.037 0.018 0.000 0.631 119 A CB -0.582 18.412 19.000 -0.010 0.000 0.822 119 A HN 0.556 nan 8.150 nan 0.000 0.447 120 K N -0.637 119.821 120.400 0.096 0.000 2.057 120 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 120 K C 1.724 178.273 176.600 -0.086 0.000 1.049 120 K CA 1.536 57.875 56.287 0.087 0.000 0.931 120 K CB -0.236 32.298 32.500 0.056 0.000 0.714 120 K HN 0.456 nan 8.250 nan 0.000 0.440 121 N N 0.978 119.528 118.700 -0.250 0.000 2.142 121 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 121 N C 1.771 177.121 175.510 -0.267 0.000 1.023 121 N CA 1.065 53.751 53.050 -0.606 0.000 0.852 121 N CB -0.138 37.692 38.487 -1.095 0.000 0.998 121 N HN 0.269 nan 8.380 nan 0.000 0.424 122 R N 0.549 121.000 120.500 -0.081 0.000 2.120 122 R HA 0.041 4.381 4.340 -0.000 0.000 0.234 122 R C 2.236 178.585 176.300 0.082 0.000 1.123 122 R CA 0.674 56.815 56.100 0.068 0.000 0.975 122 R CB -0.207 30.124 30.300 0.051 0.000 0.866 122 R HN 0.265 nan 8.270 nan 0.000 0.446 123 I N 0.566 121.165 120.570 0.048 0.000 2.163 123 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 123 I C 2.427 178.584 176.117 0.067 0.000 1.081 123 I CA 1.464 62.791 61.300 0.046 0.000 1.353 123 I CB -0.195 37.816 38.000 0.018 0.000 1.054 123 I HN 0.155 nan 8.210 nan 0.000 0.407 124 M N 0.209 119.851 119.600 0.070 0.000 2.296 124 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 124 M C 2.044 178.478 176.300 0.224 0.000 1.064 124 M CA 1.670 57.040 55.300 0.118 0.000 1.109 124 M CB -0.632 32.025 32.600 0.094 0.000 1.396 124 M HN 0.346 nan 8.290 nan 0.000 0.430 125 G N 0.025 109.032 108.800 0.345 0.000 2.985 125 G HA2 0.025 3.985 3.960 -0.000 0.000 0.209 125 G HA3 0.025 3.985 3.960 -0.000 0.000 0.209 125 G C 0.486 175.485 174.900 0.165 0.000 1.165 125 G CA -0.348 44.993 45.100 0.402 0.000 0.776 125 G HN 0.315 nan 8.290 nan 0.000 0.541 126 R N 0.814 121.391 120.500 0.128 0.000 2.570 126 R HA 0.295 4.635 4.340 -0.000 0.000 0.277 126 R C -0.207 176.123 176.300 0.050 0.000 1.039 126 R CA 0.319 56.464 56.100 0.074 0.000 1.065 126 R CB 0.413 30.748 30.300 0.059 0.000 0.964 126 R HN 0.002 nan 8.270 nan 0.000 0.428 127 R N 3.034 123.555 120.500 0.036 0.000 2.575 127 R HA 0.404 4.744 4.340 -0.000 0.000 0.293 127 R C -0.741 175.575 176.300 0.026 0.000 0.983 127 R CA -0.934 55.180 56.100 0.024 0.000 0.887 127 R CB 1.581 31.889 30.300 0.012 0.000 1.184 127 R HN 0.415 nan 8.270 nan 0.000 0.445 128 I N 1.781 122.363 120.570 0.021 0.000 2.377 128 I HA 0.218 4.388 4.170 -0.000 0.000 0.293 128 I C 0.809 176.936 176.117 0.016 0.000 0.987 128 I CA -1.456 59.854 61.300 0.017 0.000 1.185 128 I CB 1.225 39.229 38.000 0.007 0.000 1.341 128 I HN 0.540 nan 8.210 nan 0.000 0.455 129 C N 6.440 125.753 119.300 0.021 0.000 2.585 129 C HA 0.403 4.862 4.460 -0.000 0.000 0.406 129 C C 1.759 176.746 174.990 -0.005 0.000 1.312 129 C CA -0.002 59.033 59.018 0.028 0.000 1.924 129 C CB 0.048 27.840 27.740 0.087 0.000 2.578 129 C HN 1.025 nan 8.230 nan 0.000 0.580 130 K N 3.936 124.338 120.400 0.003 0.000 2.147 130 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 130 K C 1.506 178.093 176.600 -0.021 0.000 1.049 130 K CA 2.208 58.490 56.287 -0.007 0.000 0.936 130 K CB -0.608 31.892 32.500 0.001 0.000 0.722 130 K HN 0.871 nan 8.250 nan 0.000 0.446 131 N N 0.054 118.743 118.700 -0.019 0.000 2.290 131 N HA -0.039 4.701 4.740 -0.000 0.000 0.179 131 N C -0.088 175.360 175.510 -0.104 0.000 1.016 131 N CA 0.654 53.684 53.050 -0.032 0.000 0.871 131 N CB 0.292 38.790 38.487 0.018 0.000 0.987 131 N HN 0.487 nan 8.380 nan 0.000 0.431 132 N N -0.428 118.143 118.700 -0.214 0.000 2.572 132 N HA 0.151 4.890 4.740 -0.000 0.000 0.287 132 N C -2.575 172.721 175.510 -0.357 0.000 1.136 132 N CA -1.131 51.691 53.050 -0.380 0.000 0.900 132 N CB 2.072 40.101 38.487 -0.763 0.000 1.484 132 N HN -0.142 nan 8.380 nan 0.000 0.526 133 P HA 0.075 nan 4.420 nan 0.000 0.241 133 P C 0.153 177.405 177.300 -0.080 0.000 1.191 133 P CA 0.642 63.681 63.100 -0.100 0.000 0.771 133 P CB 0.322 31.986 31.700 -0.059 0.000 0.929 134 N N -1.152 117.475 118.700 -0.121 0.000 2.494 134 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 134 N C 0.307 175.845 175.510 0.047 0.000 1.076 134 N CA -0.006 53.021 53.050 -0.038 0.000 0.908 134 N CB -0.542 37.930 38.487 -0.024 0.000 0.967 134 N HN 0.435 nan 8.380 nan 0.000 0.449 135 H N 1.470 120.541 119.070 0.002 0.000 3.017 135 H HA 0.119 4.676 4.556 0.002 0.000 0.276 135 H C -2.225 173.105 175.328 0.003 0.000 1.062 135 H CA -1.993 54.056 56.048 0.001 0.000 1.486 135 H CB 0.473 30.235 29.762 -0.000 0.000 1.507 135 H HN 0.068 nan 8.280 nan 0.000 0.508 136 P HA 0.092 nan 4.420 nan 0.000 0.276 136 P C -0.915 176.415 177.300 0.051 0.000 1.243 136 P CA -0.159 62.982 63.100 0.069 0.000 0.768 136 P CB 0.679 32.408 31.700 0.047 0.000 0.856 137 N N 2.118 120.846 118.700 0.046 0.000 2.336 137 N HA 0.432 5.172 4.740 -0.000 0.000 0.290 137 N C -1.397 174.130 175.510 0.028 0.000 1.058 137 N CA -0.667 52.400 53.050 0.029 0.000 0.865 137 N CB 1.412 39.917 38.487 0.029 0.000 1.581 137 N HN 0.244 nan 8.380 nan 0.000 0.480 138 N N 2.122 120.834 118.700 0.020 0.000 2.425 138 N HA 0.240 4.979 4.740 -0.000 0.000 0.289 138 N C 0.247 175.748 175.510 -0.016 0.000 1.074 138 N CA -0.473 52.597 53.050 0.034 0.000 0.905 138 N CB 1.500 40.032 38.487 0.074 0.000 1.586 138 N HN 0.625 nan 8.380 nan 0.000 0.490 139 I N -0.426 120.091 120.570 -0.089 0.000 2.756 139 I HA 0.097 4.267 4.170 -0.000 0.000 0.262 139 I C 0.174 176.055 176.117 -0.395 0.000 1.225 139 I CA 1.078 62.209 61.300 -0.282 0.000 1.472 139 I CB -0.202 37.547 38.000 -0.418 0.000 1.094 139 I HN 0.197 nan 8.210 nan 0.000 0.454 140 F N 1.717 121.673 119.950 0.011 0.000 2.682 140 F HA 0.468 4.994 4.527 -0.001 0.000 0.308 140 F C 0.586 176.392 175.800 0.011 0.000 1.093 140 F CA -0.264 57.743 58.000 0.010 0.000 1.244 140 F CB 0.433 39.441 39.000 0.012 0.000 1.052 140 F HN -0.093 nan 8.300 nan 0.000 0.573 141 I N 0.210 120.864 120.570 0.140 0.000 2.428 141 I HA 0.165 4.335 4.170 -0.000 0.000 0.279 141 I C 1.117 177.263 176.117 0.048 0.000 1.040 141 I CA -0.482 60.874 61.300 0.094 0.000 1.171 141 I CB 1.155 39.203 38.000 0.080 0.000 1.312 141 I HN -0.038 nan 8.210 nan 0.000 0.470 142 E N 3.986 124.212 120.200 0.043 0.000 2.196 142 E HA -0.333 4.017 4.350 -0.000 0.000 0.222 142 E C 2.101 178.708 176.600 0.011 0.000 1.072 142 E CA 2.403 58.815 56.400 0.021 0.000 0.902 142 E CB 0.077 29.791 29.700 0.024 0.000 0.780 142 E HN 0.832 nan 8.360 nan 0.000 0.467 143 A N 0.672 123.501 122.820 0.016 0.000 2.070 143 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 143 A C 2.035 179.622 177.584 0.005 0.000 1.159 143 A CA 1.398 53.441 52.037 0.009 0.000 0.656 143 A CB -0.496 18.511 19.000 0.013 0.000 0.800 143 A HN 0.415 nan 8.150 nan 0.000 0.453 144 I N -4.943 115.633 120.570 0.009 0.000 3.491 144 I HA 0.460 4.630 4.170 -0.000 0.000 0.332 144 I C 0.422 176.538 176.117 -0.001 0.000 1.565 144 I CA -0.289 61.014 61.300 0.005 0.000 1.050 144 I CB -0.090 37.920 38.000 0.016 0.000 1.348 144 I HN -0.006 nan 8.210 nan 0.000 0.506 145 K N 2.180 122.573 120.400 -0.011 0.000 2.485 145 K HA 0.368 4.687 4.320 -0.000 0.000 0.277 145 K C -2.692 173.892 176.600 -0.028 0.000 0.990 145 K CA -0.841 55.429 56.287 -0.029 0.000 0.994 145 K CB -1.194 31.284 32.500 -0.037 0.000 0.906 145 K HN 0.224 nan 8.250 nan 0.000 0.488 146 P HA 0.037 nan 4.420 nan 0.000 0.271 146 P C -0.578 176.705 177.300 -0.029 0.000 1.233 146 P CA -0.381 62.702 63.100 -0.027 0.000 0.789 146 P CB 0.424 32.105 31.700 -0.032 0.000 0.951 147 N N 0.969 119.655 118.700 -0.023 0.000 2.602 147 N HA 0.298 5.038 4.740 -0.000 0.000 0.238 147 N C 0.888 176.385 175.510 -0.021 0.000 1.084 147 N CA 0.798 53.835 53.050 -0.023 0.000 0.952 147 N CB -1.021 37.453 38.487 -0.022 0.000 1.244 147 N HN 0.645 nan 8.380 nan 0.000 0.512 148 G N 3.634 112.419 108.800 -0.025 0.000 2.565 148 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.295 148 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.295 148 G C 0.390 175.274 174.900 -0.027 0.000 1.165 148 G CA 0.472 45.557 45.100 -0.025 0.000 0.977 148 G HN 0.551 nan 8.290 nan 0.000 0.546 149 D N 0.957 121.345 120.400 -0.020 0.000 2.350 149 D HA 0.239 4.878 4.640 -0.000 0.000 0.213 149 D C 1.370 177.663 176.300 -0.011 0.000 1.031 149 D CA 1.174 55.163 54.000 -0.018 0.000 0.861 149 D CB 0.467 41.259 40.800 -0.013 0.000 0.926 149 D HN 0.784 nan 8.370 nan 0.000 0.520 150 V N -1.579 118.330 119.914 -0.009 0.000 2.994 150 V HA 0.372 4.492 4.120 -0.000 0.000 0.318 150 V C 0.569 176.663 176.094 0.001 0.000 1.085 150 V CA -1.527 60.773 62.300 -0.001 0.000 0.998 150 V CB 1.622 33.446 31.823 0.002 0.000 1.063 150 V HN 0.040 nan 8.190 nan 0.000 0.447 151 C N 4.539 123.849 119.300 0.017 0.000 2.334 151 C HA 0.101 4.561 4.460 -0.000 0.000 0.395 151 C C 2.289 177.275 174.990 -0.007 0.000 1.507 151 C CA 0.737 59.770 59.018 0.025 0.000 1.494 151 C CB -0.794 26.990 27.740 0.073 0.000 2.509 151 C HN 1.172 nan 8.230 nan 0.000 0.599 152 R N 4.055 124.543 120.500 -0.021 0.000 2.307 152 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 152 R C 1.043 177.294 176.300 -0.082 0.000 1.000 152 R CA 1.202 57.277 56.100 -0.041 0.000 1.023 152 R CB -0.289 29.990 30.300 -0.035 0.000 0.908 152 R HN 0.625 nan 8.270 nan 0.000 0.473 153 V N 0.609 120.438 119.914 -0.142 0.000 2.492 153 V HA -0.104 4.016 4.120 -0.000 0.000 0.241 153 V C 2.102 178.059 176.094 -0.229 0.000 1.041 153 V CA 1.264 63.391 62.300 -0.288 0.000 1.057 153 V CB 0.539 31.936 31.823 -0.710 0.000 0.711 153 V HN 0.755 nan 8.190 nan 0.000 0.468 154 C N -1.363 117.856 119.300 -0.135 0.000 3.785 154 C HA 0.677 5.136 4.460 -0.000 0.000 0.312 154 C C 1.735 176.730 174.990 0.009 0.000 1.566 154 C CA 0.011 59.010 59.018 -0.032 0.000 1.837 154 C CB 0.284 28.078 27.740 0.090 0.000 2.826 154 C HN 0.925 nan 8.230 nan 0.000 0.667 155 G N 0.982 109.785 108.800 0.006 0.000 2.148 155 G HA2 0.088 4.048 3.960 -0.000 0.000 0.254 155 G HA3 0.088 4.048 3.960 -0.000 0.000 0.254 155 G C 0.492 175.407 174.900 0.024 0.000 0.981 155 G CA 0.341 45.447 45.100 0.010 0.000 0.670 155 G HN 1.327 nan 8.290 nan 0.000 0.528 156 G N -0.229 108.599 108.800 0.047 0.000 2.572 156 G HA2 0.721 4.681 3.960 -0.000 0.000 0.261 156 G HA3 0.721 4.681 3.960 -0.000 0.000 0.261 156 G C 0.674 175.592 174.900 0.031 0.000 1.197 156 G CA 0.426 45.551 45.100 0.043 0.000 0.870 156 G HN 1.560 nan 8.290 nan 0.000 0.548 157 A N -0.375 122.457 122.820 0.021 0.000 2.483 157 A HA 0.517 4.837 4.320 -0.000 0.000 0.238 157 A C 0.096 177.689 177.584 0.016 0.000 1.070 157 A CA 0.094 52.139 52.037 0.014 0.000 0.770 157 A CB 0.116 19.121 19.000 0.008 0.000 1.008 157 A HN 0.584 nan 8.150 nan 0.000 0.497 158 L N 1.797 123.027 121.223 0.011 0.000 2.346 158 L HA 0.561 4.901 4.340 -0.000 0.000 0.276 158 L C 0.236 177.111 176.870 0.007 0.000 1.006 158 L CA -0.376 54.471 54.840 0.012 0.000 0.817 158 L CB 2.196 44.261 42.059 0.009 0.000 1.272 158 L HN 0.881 nan 8.230 nan 0.000 0.421 159 S N 1.069 116.774 115.700 0.009 0.000 2.634 159 S HA 0.865 5.335 4.470 -0.000 0.000 0.296 159 S C -0.524 174.083 174.600 0.011 0.000 1.104 159 S CA -0.894 57.311 58.200 0.008 0.000 0.920 159 S CB 2.047 65.250 63.200 0.006 0.000 1.111 159 S HN 0.662 nan 8.310 nan 0.000 0.493 160 A N 1.393 124.221 122.820 0.013 0.000 2.310 160 A HA 0.632 4.952 4.320 -0.000 0.000 0.299 160 A C 0.148 177.742 177.584 0.016 0.000 1.147 160 A CA -0.823 51.225 52.037 0.019 0.000 0.818 160 A CB 0.300 19.313 19.000 0.023 0.000 1.096 160 A HN 0.757 nan 8.150 nan 0.000 0.495 161 R N 1.909 122.420 120.500 0.018 0.000 2.265 161 R HA 0.349 4.689 4.340 -0.000 0.000 0.314 161 R C 1.226 177.534 176.300 0.013 0.000 1.053 161 R CA 0.301 56.409 56.100 0.013 0.000 0.931 161 R CB 1.233 31.540 30.300 0.012 0.000 1.024 161 R HN 0.861 nan 8.270 nan 0.000 0.457 162 A N 3.411 126.237 122.820 0.009 0.000 1.927 162 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 162 A C 1.318 178.905 177.584 0.005 0.000 1.185 162 A CA 1.799 53.840 52.037 0.008 0.000 0.639 162 A CB -0.222 18.781 19.000 0.005 0.000 0.820 162 A HN 0.692 nan 8.150 nan 0.000 0.451 163 D N 0.068 120.470 120.400 0.003 0.000 2.144 163 D HA -0.099 4.540 4.640 -0.000 0.000 0.199 163 D C 1.237 177.535 176.300 -0.004 0.000 0.984 163 D CA 1.239 55.237 54.000 -0.003 0.000 0.834 163 D CB -0.418 40.379 40.800 -0.005 0.000 0.955 163 D HN 0.411 nan 8.370 nan 0.000 0.465 164 D N 0.304 120.707 120.400 0.005 0.000 2.263 164 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 164 D C 1.508 177.817 176.300 0.014 0.000 0.971 164 D CA 0.709 54.715 54.000 0.011 0.000 0.867 164 D CB 0.035 40.850 40.800 0.026 0.000 0.929 164 D HN 0.231 nan 8.370 nan 0.000 0.492 165 Q N 0.235 120.044 119.800 0.015 0.000 2.247 165 Q HA 0.031 4.371 4.340 -0.000 0.000 0.204 165 Q C -0.122 175.883 176.000 0.008 0.000 0.872 165 Q CA 0.069 55.883 55.803 0.019 0.000 0.951 165 Q CB 0.332 29.085 28.738 0.025 0.000 1.099 165 Q HN 0.167 nan 8.270 nan 0.000 0.501 166 D N 1.232 121.631 120.400 -0.003 0.000 2.468 166 D HA 0.069 4.709 4.640 -0.000 0.000 0.218 166 D C 0.543 176.832 176.300 -0.018 0.000 1.155 166 D CA 0.007 54.002 54.000 -0.008 0.000 0.924 166 D CB 0.603 41.396 40.800 -0.010 0.000 1.029 166 D HN 0.031 nan 8.370 nan 0.000 0.515 167 E N 1.740 121.933 120.200 -0.012 0.000 2.106 167 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 167 E C 1.925 178.513 176.600 -0.021 0.000 0.984 167 E CA 0.812 57.202 56.400 -0.018 0.000 0.806 167 E CB 0.157 29.853 29.700 -0.008 0.000 0.750 167 E HN 0.623 nan 8.360 nan 0.000 0.458 168 G N 1.500 110.292 108.800 -0.013 0.000 2.446 168 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 168 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 168 G C 1.715 176.604 174.900 -0.018 0.000 1.168 168 G CA 0.964 46.059 45.100 -0.010 0.000 0.771 168 G HN 0.351 nan 8.290 nan 0.000 0.551 169 A N 0.601 123.406 122.820 -0.025 0.000 1.902 169 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 169 A C 2.429 179.974 177.584 -0.065 0.000 1.181 169 A CA 1.371 53.387 52.037 -0.035 0.000 0.623 169 A CB -0.355 18.625 19.000 -0.032 0.000 0.818 169 A HN 0.384 nan 8.150 nan 0.000 0.443 170 I N -0.062 120.450 120.570 -0.097 0.000 2.163 170 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 170 I C 2.180 178.167 176.117 -0.217 0.000 1.081 170 I CA 1.189 62.366 61.300 -0.206 0.000 1.353 170 I CB -0.461 37.428 38.000 -0.186 0.000 1.054 170 I HN 0.298 nan 8.210 nan 0.000 0.407 171 N N 1.346 120.001 118.700 -0.075 0.000 2.104 171 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 171 N C 2.036 177.571 175.510 0.043 0.000 1.024 171 N CA 2.159 55.217 53.050 0.013 0.000 0.853 171 N CB -0.552 37.946 38.487 0.019 0.000 1.008 171 N HN 0.393 nan 8.380 nan 0.000 0.424 172 K N 1.837 122.246 120.400 0.015 0.000 2.057 172 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 172 K C 2.210 178.843 176.600 0.055 0.000 1.049 172 K CA 1.354 57.661 56.287 0.033 0.000 0.931 172 K CB -0.677 31.832 32.500 0.015 0.000 0.714 172 K HN 0.296 nan 8.250 nan 0.000 0.440 173 R N -0.848 119.665 120.500 0.022 0.000 2.075 173 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 173 R C 2.337 178.766 176.300 0.215 0.000 1.126 173 R CA 1.545 57.683 56.100 0.062 0.000 0.963 173 R CB -0.379 29.914 30.300 -0.011 0.000 0.858 173 R HN 0.761 nan 8.270 nan 0.000 0.435 174 H N 0.126 119.298 119.070 0.170 0.000 2.387 174 H HA -0.104 4.452 4.556 0.000 0.000 0.299 174 H C 1.508 177.027 175.328 0.319 0.000 1.090 174 H CA 0.791 57.032 56.048 0.320 0.000 1.332 174 H CB 0.132 30.032 29.762 0.230 0.000 1.386 174 H HN 0.189 nan 8.280 nan 0.000 0.516 175 D N 0.624 121.199 120.400 0.292 0.000 2.123 175 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 175 D C 2.147 178.544 176.300 0.161 0.000 0.992 175 D CA 0.959 55.073 54.000 0.189 0.000 0.833 175 D CB -0.168 40.698 40.800 0.109 0.000 0.954 175 D HN 0.417 nan 8.370 nan 0.000 0.455 176 I N -0.351 120.307 120.570 0.146 0.000 2.202 176 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 176 I C 2.315 178.472 176.117 0.066 0.000 1.091 176 I CA 0.760 62.112 61.300 0.087 0.000 1.368 176 I CB -0.276 37.766 38.000 0.071 0.000 1.058 176 I HN -0.030 nan 8.210 nan 0.000 0.410 177 Y N 0.849 121.176 120.300 0.045 0.000 2.097 177 Y HA -0.317 4.233 4.550 -0.000 0.000 0.282 177 Y C 2.010 177.792 175.900 -0.196 0.000 1.152 177 Y CA 1.848 59.895 58.100 -0.089 0.000 1.136 177 Y CB -0.340 38.042 38.460 -0.129 0.000 0.975 177 Y HN 0.088 nan 8.280 nan 0.000 0.498 178 Y N -0.121 120.241 120.300 0.103 0.000 2.490 178 Y HA 0.058 4.608 4.550 -0.001 0.000 0.281 178 Y C 0.605 176.477 175.900 -0.046 0.000 1.174 178 Y CA 0.013 58.129 58.100 0.027 0.000 1.295 178 Y CB -0.478 38.032 38.460 0.082 0.000 1.062 178 Y HN 0.061 nan 8.280 nan 0.000 0.522 179 N N 1.132 119.851 118.700 0.033 0.000 2.406 179 N HA -0.073 4.667 4.740 -0.000 0.000 0.274 179 N C 0.981 176.445 175.510 -0.077 0.000 1.249 179 N CA 0.604 53.650 53.050 -0.007 0.000 0.951 179 N CB 0.597 39.075 38.487 -0.015 0.000 1.241 179 N HN 0.283 nan 8.380 nan 0.000 0.485 180 T N -0.317 114.222 114.554 -0.025 0.000 3.148 180 T HA 0.040 4.389 4.350 -0.000 0.000 0.253 180 T C 1.536 176.232 174.700 -0.007 0.000 1.134 180 T CA 0.219 62.308 62.100 -0.019 0.000 1.051 180 T CB -0.031 68.884 68.868 0.079 0.000 0.959 180 T HN 0.132 nan 8.240 nan 0.000 0.525 181 V N 2.771 122.674 119.914 -0.018 0.000 2.300 181 V HA 0.076 4.195 4.120 -0.000 0.000 0.241 181 V C 1.756 177.825 176.094 -0.041 0.000 1.034 181 V CA 1.731 64.020 62.300 -0.017 0.000 1.021 181 V CB -0.201 31.615 31.823 -0.012 0.000 0.662 181 V HN 0.780 nan 8.190 nan 0.000 0.458 182 D N -1.634 118.730 120.400 -0.060 0.000 2.615 182 D HA 0.221 4.861 4.640 -0.000 0.000 0.274 182 D C 0.540 176.774 176.300 -0.110 0.000 1.512 182 D CA 0.529 54.479 54.000 -0.083 0.000 0.803 182 D CB -0.334 40.426 40.800 -0.067 0.000 1.182 182 D HN 0.288 nan 8.370 nan 0.000 0.473 183 G N 0.000 108.721 108.800 -0.132 0.000 2.695 183 G HA2 0.349 4.308 3.960 -0.000 0.000 0.213 183 G HA3 0.349 4.308 3.960 -0.000 0.000 0.213 183 G C 0.848 175.593 174.900 -0.260 0.000 1.406 183 G CA 0.119 45.125 45.100 -0.157 0.000 1.049 183 G HN 0.004 nan 8.290 nan 0.000 0.573 184 T N 0.288 114.624 114.554 -0.362 0.000 2.857 184 T HA -0.067 4.282 4.350 -0.000 0.000 0.266 184 T C 2.440 176.696 174.700 -0.741 0.000 1.048 184 T CA 0.515 62.334 62.100 -0.468 0.000 1.139 184 T CB -0.196 68.384 68.868 -0.480 0.000 0.874 184 T HN 0.061 nan 8.240 nan 0.000 0.455 185 L N 1.744 122.416 121.223 -0.918 0.000 1.989 185 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 185 L C 2.858 179.152 176.870 -0.959 0.000 1.071 185 L CA 1.756 55.995 54.840 -1.002 0.000 0.749 185 L CB -1.496 40.084 42.059 -0.799 0.000 0.890 185 L HN 0.288 nan 8.230 nan 0.000 0.431 186 A N -1.021 121.479 122.820 -0.533 0.000 1.940 186 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 186 A C 2.449 179.885 177.584 -0.247 0.000 1.176 186 A CA 1.978 53.842 52.037 -0.288 0.000 0.631 186 A CB -0.867 18.045 19.000 -0.146 0.000 0.814 186 A HN 0.458 nan 8.150 nan 0.000 0.446 187 A N -0.285 122.357 122.820 -0.298 0.000 1.898 187 A HA 0.210 4.529 4.320 -0.000 0.000 0.216 187 A C 2.507 179.974 177.584 -0.194 0.000 1.181 187 A CA 1.938 53.874 52.037 -0.168 0.000 0.620 187 A CB -0.983 17.969 19.000 -0.081 0.000 0.819 187 A HN 1.041 nan 8.150 nan 0.000 0.442 188 A N -0.885 121.505 122.820 -0.717 0.000 1.877 188 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 188 A C 2.058 179.617 177.584 -0.042 0.000 1.186 188 A CA 1.645 53.222 52.037 -0.767 0.000 0.620 188 A CB -0.887 17.523 19.000 -0.982 0.000 0.822 188 A HN 0.550 nan 8.150 nan 0.000 0.443 189 Y N -1.450 118.765 120.300 -0.141 0.000 2.207 189 Y HA -0.245 4.306 4.550 0.000 0.000 0.287 189 Y C 2.263 178.093 175.900 -0.116 0.000 1.156 189 Y CA 0.620 58.629 58.100 -0.151 0.000 1.182 189 Y CB -1.551 36.829 38.460 -0.134 0.000 0.979 189 Y HN 0.568 nan 8.280 nan 0.000 0.521 190 Y N -0.317 119.949 120.300 -0.056 0.000 2.128 190 Y HA -0.345 4.205 4.550 -0.000 0.000 0.284 190 Y C 2.079 177.828 175.900 -0.253 0.000 1.154 190 Y CA 1.550 59.535 58.100 -0.193 0.000 1.149 190 Y CB -0.984 37.300 38.460 -0.293 0.000 0.976 190 Y HN 0.081 nan 8.280 nan 0.000 0.505 191 Y N 0.466 120.771 120.300 0.007 0.000 2.163 191 Y HA -0.198 4.353 4.550 0.000 0.000 0.288 191 Y C 2.695 178.683 175.900 0.148 0.000 1.136 191 Y CA 1.965 60.142 58.100 0.128 0.000 1.147 191 Y CB -0.794 37.879 38.460 0.355 0.000 0.987 191 Y HN 0.061 nan 8.280 nan 0.000 0.509 192 K N 0.417 120.840 120.400 0.039 0.000 2.059 192 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 192 K C 1.655 178.056 176.600 -0.331 0.000 1.050 192 K CA 2.078 58.017 56.287 -0.579 0.000 0.927 192 K CB -0.201 31.669 32.500 -1.050 0.000 0.714 192 K HN 0.224 nan 8.250 nan 0.000 0.447 193 N N 0.516 119.055 118.700 -0.267 0.000 2.289 193 N HA -0.150 4.589 4.740 -0.000 0.000 0.184 193 N C 1.594 176.941 175.510 -0.273 0.000 1.016 193 N CA 1.672 54.571 53.050 -0.250 0.000 0.872 193 N CB -0.074 38.294 38.487 -0.199 0.000 0.973 193 N HN 0.576 nan 8.380 nan 0.000 0.433 194 M N -2.530 116.864 119.600 -0.342 0.000 2.337 194 M HA 0.453 4.933 4.480 -0.000 0.000 0.256 194 M C 1.697 177.667 176.300 -0.550 0.000 1.075 194 M CA 0.007 55.070 55.300 -0.396 0.000 1.024 194 M CB 0.418 32.725 32.600 -0.488 0.000 1.429 194 M HN -0.094 nan 8.290 nan 0.000 0.497 195 A N 2.173 124.593 122.820 -0.666 0.000 1.893 195 A HA -0.235 4.085 4.320 -0.000 0.000 0.222 195 A C 2.402 179.512 177.584 -0.791 0.000 1.309 195 A CA 3.137 54.481 52.037 -1.155 0.000 0.681 195 A CB -1.420 17.334 19.000 -0.410 0.000 0.842 195 A HN 0.768 nan 8.150 nan 0.000 0.468 196 A N -1.452 121.126 122.820 -0.405 0.000 2.168 196 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 196 A C 1.947 179.403 177.584 -0.213 0.000 1.152 196 A CA 1.536 53.420 52.037 -0.256 0.000 0.716 196 A CB -0.332 18.575 19.000 -0.155 0.000 0.794 196 A HN 0.615 nan 8.150 nan 0.000 0.465 197 K N -0.428 119.828 120.400 -0.240 0.000 2.305 197 K HA 0.011 4.331 4.320 -0.000 0.000 0.199 197 K C 0.630 177.155 176.600 -0.125 0.000 1.047 197 K CA 0.880 57.072 56.287 -0.158 0.000 0.976 197 K CB 0.216 32.627 32.500 -0.147 0.000 0.765 197 K HN 0.305 nan 8.250 nan 0.000 0.474 198 E N -0.659 119.413 120.200 -0.212 0.000 2.583 198 E HA 0.103 4.453 4.350 -0.000 0.000 0.213 198 E C 0.461 177.054 176.600 -0.011 0.000 0.989 198 E CA 0.170 56.542 56.400 -0.046 0.000 0.991 198 E CB 1.390 31.135 29.700 0.074 0.000 1.040 198 E HN 0.356 nan 8.360 nan 0.000 0.481 199 G N 2.196 110.924 108.800 -0.120 0.000 2.160 199 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.251 199 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.251 199 G C 0.064 174.961 174.900 -0.005 0.000 1.008 199 G CA 0.865 45.932 45.100 -0.055 0.000 0.724 199 G HN 0.310 nan 8.290 nan 0.000 0.514 200 F N -1.474 118.443 119.950 -0.056 0.000 2.594 200 F HA 0.875 5.402 4.527 0.000 0.000 0.335 200 F C -0.182 175.572 175.800 -0.077 0.000 1.058 200 F CA -2.159 55.766 58.000 -0.124 0.000 0.981 200 F CB 1.570 40.535 39.000 -0.059 0.000 1.289 200 F HN 0.059 nan 8.300 nan 0.000 0.490 201 V N 2.125 122.158 119.914 0.198 0.000 2.417 201 V HA 0.248 4.368 4.120 -0.000 0.000 0.291 201 V C -1.143 175.247 176.094 0.494 0.000 1.024 201 V CA -0.771 61.686 62.300 0.262 0.000 0.861 201 V CB 1.171 33.128 31.823 0.223 0.000 0.985 201 V HN 0.798 nan 8.190 nan 0.000 0.436 202 Y N 5.531 126.014 120.300 0.306 0.000 2.304 202 Y HA 0.645 5.195 4.550 0.000 0.000 0.328 202 Y C -0.126 175.906 175.900 0.219 0.000 1.123 202 Y CA -0.274 58.006 58.100 0.300 0.000 1.218 202 Y CB 1.078 39.688 38.460 0.250 0.000 1.207 202 Y HN 0.509 nan 8.280 nan 0.000 0.495 203 I N 5.934 126.498 120.570 -0.010 0.000 2.447 203 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 203 I C -1.066 175.024 176.117 -0.046 0.000 1.023 203 I CA -0.638 60.682 61.300 0.034 0.000 1.083 203 I CB 1.771 39.765 38.000 -0.009 0.000 1.245 203 I HN 0.572 nan 8.210 nan 0.000 0.434 204 E N 7.044 127.305 120.200 0.102 0.000 2.134 204 E HA 0.519 4.869 4.350 -0.000 0.000 0.278 204 E C -1.070 175.576 176.600 0.076 0.000 0.959 204 E CA -0.598 55.876 56.400 0.124 0.000 0.783 204 E CB 2.228 32.057 29.700 0.214 0.000 1.095 204 E HN 0.417 nan 8.360 nan 0.000 0.399 205 L N 2.594 123.850 121.223 0.055 0.000 2.317 205 L HA 0.254 4.594 4.340 -0.000 0.000 0.281 205 L C -0.150 176.752 176.870 0.054 0.000 1.024 205 L CA -0.868 53.997 54.840 0.041 0.000 0.810 205 L CB 1.474 43.543 42.059 0.016 0.000 1.240 205 L HN 0.524 nan 8.230 nan 0.000 0.427 206 D N 1.902 122.331 120.400 0.048 0.000 2.342 206 D HA 0.112 4.752 4.640 -0.000 0.000 0.260 206 D C 1.206 177.530 176.300 0.039 0.000 1.278 206 D CA 0.158 54.187 54.000 0.048 0.000 0.910 206 D CB 1.379 42.203 40.800 0.041 0.000 1.079 206 D HN 0.638 nan 8.370 nan 0.000 0.496 207 G N 3.155 111.981 108.800 0.044 0.000 2.679 207 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.212 207 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.212 207 G C 1.060 175.979 174.900 0.031 0.000 1.137 207 G CA 0.095 45.216 45.100 0.034 0.000 0.787 207 G HN 0.563 nan 8.290 nan 0.000 0.534 208 E N 0.176 120.397 120.200 0.034 0.000 2.371 208 E HA 0.085 4.435 4.350 -0.000 0.000 0.194 208 E C 1.758 178.376 176.600 0.030 0.000 1.012 208 E CA -0.113 56.307 56.400 0.032 0.000 0.860 208 E CB 0.272 29.992 29.700 0.033 0.000 0.811 208 E HN 0.336 nan 8.360 nan 0.000 0.502 209 G N 1.424 110.240 108.800 0.026 0.000 2.599 209 G HA2 0.146 4.106 3.960 -0.000 0.000 0.264 209 G HA3 0.146 4.106 3.960 -0.000 0.000 0.264 209 G C 0.180 175.092 174.900 0.020 0.000 1.200 209 G CA -0.313 44.800 45.100 0.022 0.000 0.896 209 G HN 0.159 nan 8.290 nan 0.000 0.536 210 S N -0.417 115.294 115.700 0.018 0.000 2.587 210 S HA 0.068 4.538 4.470 -0.000 0.000 0.260 210 S C 1.557 176.165 174.600 0.012 0.000 1.353 210 S CA -0.285 57.925 58.200 0.016 0.000 0.995 210 S CB 0.647 63.855 63.200 0.012 0.000 0.912 210 S HN 0.391 nan 8.310 nan 0.000 0.568 211 I N 1.736 122.313 120.570 0.010 0.000 2.052 211 I HA -0.192 3.978 4.170 -0.000 0.000 0.235 211 I C 3.070 179.188 176.117 0.002 0.000 1.046 211 I CA 2.602 63.905 61.300 0.006 0.000 1.308 211 I CB -1.411 36.592 38.000 0.005 0.000 1.031 211 I HN 0.925 nan 8.210 nan 0.000 0.395 212 D N -0.552 119.850 120.400 0.002 0.000 2.172 212 D HA -0.284 4.355 4.640 -0.000 0.000 0.196 212 D C 2.242 178.543 176.300 0.001 0.000 0.999 212 D CA 1.896 55.896 54.000 0.000 0.000 0.856 212 D CB -0.807 39.993 40.800 0.000 0.000 0.934 212 D HN 0.429 nan 8.370 nan 0.000 0.453 213 S N -0.678 115.025 115.700 0.004 0.000 2.345 213 S HA -0.078 4.392 4.470 -0.000 0.000 0.220 213 S C 2.221 176.825 174.600 0.006 0.000 1.031 213 S CA 1.260 59.464 58.200 0.006 0.000 0.996 213 S CB -0.451 62.755 63.200 0.010 0.000 0.882 213 S HN 0.589 nan 8.310 nan 0.000 0.445 214 I N 2.056 122.630 120.570 0.006 0.000 2.151 214 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 214 I C 2.673 178.789 176.117 -0.003 0.000 1.080 214 I CA 1.952 63.255 61.300 0.004 0.000 1.339 214 I CB -0.482 37.520 38.000 0.004 0.000 1.039 214 I HN 0.423 nan 8.210 nan 0.000 0.409 215 K N 1.041 121.438 120.400 -0.004 0.000 2.032 215 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 215 K C 1.683 178.281 176.600 -0.004 0.000 1.048 215 K CA 2.225 58.508 56.287 -0.007 0.000 0.927 215 K CB -0.188 32.308 32.500 -0.007 0.000 0.712 215 K HN 0.231 nan 8.250 nan 0.000 0.441 216 D N 0.328 120.727 120.400 -0.002 0.000 2.104 216 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 216 D C 1.898 178.198 176.300 0.001 0.000 0.994 216 D CA 1.902 55.902 54.000 -0.000 0.000 0.830 216 D CB -0.611 40.190 40.800 0.001 0.000 0.959 216 D HN 0.346 nan 8.370 nan 0.000 0.452 217 T N 1.596 116.151 114.554 0.001 0.000 2.788 217 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 217 T C 1.934 176.628 174.700 -0.010 0.000 1.044 217 T CA 0.283 62.383 62.100 0.001 0.000 1.139 217 T CB -0.132 68.740 68.868 0.007 0.000 0.867 217 T HN 0.109 nan 8.240 nan 0.000 0.454 218 L N 0.935 122.147 121.223 -0.019 0.000 2.005 218 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 218 L C 2.386 179.223 176.870 -0.055 0.000 1.072 218 L CA 1.480 56.292 54.840 -0.046 0.000 0.744 218 L CB -0.709 41.322 42.059 -0.047 0.000 0.895 218 L HN 0.267 nan 8.230 nan 0.000 0.433 219 L N 0.289 121.507 121.223 -0.007 0.000 2.010 219 L HA -0.294 4.046 4.340 -0.000 0.000 0.219 219 L C 2.902 179.785 176.870 0.022 0.000 1.077 219 L CA 2.029 56.894 54.840 0.041 0.000 0.773 219 L CB -1.337 40.746 42.059 0.039 0.000 0.892 219 L HN 0.382 nan 8.230 nan 0.000 0.436 220 A N -0.620 122.203 122.820 0.006 0.000 1.997 220 A HA -0.272 4.047 4.320 -0.000 0.000 0.221 220 A C 2.082 179.666 177.584 0.000 0.000 1.172 220 A CA 2.037 54.080 52.037 0.009 0.000 0.645 220 A CB -0.438 18.568 19.000 0.009 0.000 0.813 220 A HN 0.656 nan 8.150 nan 0.000 0.454 221 Q N -1.180 118.597 119.800 -0.039 0.000 2.396 221 Q HA 0.287 4.627 4.340 -0.000 0.000 0.209 221 Q C 1.342 177.231 176.000 -0.186 0.000 0.906 221 Q CA 0.069 55.839 55.803 -0.056 0.000 0.927 221 Q CB 0.108 28.820 28.738 -0.043 0.000 1.069 221 Q HN 0.633 nan 8.270 nan 0.000 0.523 222 L N 0.461 121.490 121.223 -0.322 0.000 2.610 222 L HA 0.154 4.494 4.340 -0.000 0.000 0.232 222 L C 0.653 177.365 176.870 -0.264 0.000 1.149 222 L CA -0.181 54.247 54.840 -0.687 0.000 0.872 222 L CB -0.010 41.539 42.059 -0.850 0.000 0.992 222 L HN 0.069 nan 8.230 nan 0.000 0.447 223 A N 0.000 122.809 122.820 -0.018 0.000 2.254 223 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 223 A CA 0.000 52.097 52.037 0.101 0.000 0.836 223 A CB 0.000 19.080 19.000 0.133 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486