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 1znp_1_A DATA FIRST_RESID 4 DATA SEQUENCE DXSAQAIIRE LGLEPHPEGG FYHQTFRDKA GGERGHSTAI YYLLEKGVRS DATA SEQUENCE HWHRVTDAVE VWHYYAGAPI ALHLSQDGRE VQTFTLGPAI LEGERPQVIV DATA SEQUENCE PANCWQSAES LGDFTLVGCT VSPGFAFSSF VXAEPGWSPG 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.341 176.300 0.068 0.000 2.045 4 D CA 0.000 54.043 54.000 0.072 0.000 0.868 4 D CB 0.000 40.836 40.800 0.060 0.000 0.688 7 A N 1.206 123.748 122.820 -0.463 0.000 1.908 7 A HA -0.097 4.223 4.320 0.000 0.000 0.218 7 A C 2.057 179.407 177.584 -0.390 0.000 1.181 7 A CA 1.803 53.545 52.037 -0.491 0.000 0.627 7 A CB -0.907 17.943 19.000 -0.251 0.000 0.818 7 A HN 0.754 nan 8.150 nan 0.000 0.445 8 Q N -0.764 118.863 119.800 -0.288 0.000 2.167 8 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 8 Q C 2.348 178.207 176.000 -0.234 0.000 0.970 8 Q CA 1.450 57.099 55.803 -0.256 0.000 0.855 8 Q CB -0.511 28.122 28.738 -0.176 0.000 0.911 8 Q HN 0.675 nan 8.270 nan 0.000 0.438 9 A N 0.212 122.894 122.820 -0.230 0.000 1.929 9 A HA -0.083 4.237 4.320 0.000 0.000 0.216 9 A C 2.102 179.548 177.584 -0.229 0.000 1.176 9 A CA 0.711 52.630 52.037 -0.198 0.000 0.628 9 A CB -0.410 18.486 19.000 -0.172 0.000 0.816 9 A HN 0.301 nan 8.150 nan 0.000 0.444 10 I N -0.328 120.059 120.570 -0.306 0.000 2.202 10 I HA -0.221 3.949 4.170 0.000 0.000 0.242 10 I C 2.277 178.239 176.117 -0.258 0.000 1.091 10 I CA 1.164 62.281 61.300 -0.305 0.000 1.368 10 I CB -0.329 37.434 38.000 -0.396 0.000 1.058 10 I HN 0.268 nan 8.210 nan 0.000 0.410 11 I N 0.568 120.966 120.570 -0.286 0.000 2.194 11 I HA -0.339 3.831 4.170 0.000 0.000 0.246 11 I C 2.785 178.786 176.117 -0.192 0.000 1.093 11 I CA 1.349 62.491 61.300 -0.262 0.000 1.355 11 I CB -0.348 37.401 38.000 -0.418 0.000 1.046 11 I HN 0.248 nan 8.210 nan 0.000 0.413 12 R N 1.410 121.797 120.500 -0.189 0.000 2.066 12 R HA -0.209 4.131 4.340 0.000 0.000 0.232 12 R C 2.093 178.311 176.300 -0.138 0.000 1.131 12 R CA 1.897 57.910 56.100 -0.145 0.000 0.955 12 R CB -0.590 29.631 30.300 -0.131 0.000 0.851 12 R HN 0.237 nan 8.270 nan 0.000 0.432 13 E N 0.179 120.288 120.200 -0.152 0.000 2.110 13 E HA -0.078 4.272 4.350 0.000 0.000 0.193 13 E C 1.608 178.116 176.600 -0.153 0.000 0.988 13 E CA 1.500 57.813 56.400 -0.144 0.000 0.804 13 E CB -0.169 29.440 29.700 -0.152 0.000 0.745 13 E HN 0.487 nan 8.360 nan 0.000 0.458 14 L N -1.080 120.037 121.223 -0.175 0.000 2.592 14 L HA 0.272 4.612 4.340 0.000 0.000 0.227 14 L C 1.127 177.870 176.870 -0.213 0.000 1.127 14 L CA 0.254 54.991 54.840 -0.171 0.000 0.884 14 L CB -0.031 41.912 42.059 -0.192 0.000 1.065 14 L HN 0.395 nan 8.230 nan 0.000 0.457 15 G N 1.138 109.827 108.800 -0.185 0.000 2.246 15 G HA2 -0.257 3.703 3.960 0.000 0.000 0.273 15 G HA3 -0.257 3.703 3.960 0.000 0.000 0.273 15 G C -0.118 174.708 174.900 -0.122 0.000 1.055 15 G CA -0.276 44.709 45.100 -0.192 0.000 0.851 15 G HN 0.086 nan 8.290 nan 0.000 0.500 16 L N 0.268 121.468 121.223 -0.038 0.000 2.439 16 L HA 0.555 4.895 4.340 0.000 0.000 0.269 16 L C 0.631 177.593 176.870 0.153 0.000 1.179 16 L CA 0.077 54.971 54.840 0.090 0.000 0.828 16 L CB 0.786 42.921 42.059 0.127 0.000 1.106 16 L HN 0.294 nan 8.230 nan 0.000 0.467 17 E N 3.073 123.398 120.200 0.209 0.000 2.343 17 E HA 0.406 4.756 4.350 0.000 0.000 0.270 17 E C -2.562 174.238 176.600 0.333 0.000 0.895 17 E CA -1.983 54.563 56.400 0.243 0.000 0.767 17 E CB 1.769 31.524 29.700 0.091 0.000 1.248 17 E HN 0.278 nan 8.360 nan 0.000 0.440 18 P HA -0.068 nan 4.420 nan 0.000 0.264 18 P C -0.278 177.101 177.300 0.131 0.000 1.193 18 P CA 0.390 63.426 63.100 -0.105 0.000 0.763 18 P CB 0.582 32.178 31.700 -0.174 0.000 0.810 19 H N 5.023 124.122 119.070 0.050 0.000 2.481 19 H HA 0.205 4.761 4.556 0.000 0.000 0.339 19 H C -1.570 173.722 175.328 -0.059 0.000 1.131 19 H CA -1.923 54.133 56.048 0.013 0.000 1.301 19 H CB 1.201 30.942 29.762 -0.034 0.000 1.476 19 H HN 0.166 nan 8.280 nan 0.000 0.529 20 P HA -0.149 nan 4.420 nan 0.000 0.219 20 P C 0.812 178.209 177.300 0.162 0.000 1.146 20 P CA 1.458 64.493 63.100 -0.107 0.000 0.808 20 P CB 0.123 31.680 31.700 -0.239 0.000 0.779 21 E N -0.853 119.611 120.200 0.439 0.000 2.479 21 E HA 0.258 4.608 4.350 0.000 0.000 0.193 21 E C 0.606 177.371 176.600 0.274 0.000 1.049 21 E CA 0.248 56.849 56.400 0.335 0.000 0.870 21 E CB -0.231 29.575 29.700 0.177 0.000 0.944 21 E HN 0.067 nan 8.360 nan 0.000 0.492 22 G N -0.408 108.523 108.800 0.218 0.000 2.576 22 G HA2 0.307 4.267 3.960 0.000 0.000 0.686 22 G HA3 0.307 4.267 3.960 0.000 0.000 0.686 22 G C 0.233 175.211 174.900 0.131 0.000 1.242 22 G CA -0.560 44.633 45.100 0.156 0.000 0.819 22 G HN 0.937 nan 8.290 nan 0.000 0.655 23 G N -0.882 107.858 108.800 -0.101 0.000 2.698 23 G HA2 0.393 4.353 3.960 0.000 0.000 0.225 23 G HA3 0.393 4.353 3.960 0.000 0.000 0.225 23 G C -0.490 174.127 174.900 -0.471 0.000 1.345 23 G CA 0.173 45.132 45.100 -0.235 0.000 0.871 23 G HN 1.807 nan 8.290 nan 0.000 0.540 24 F N 0.030 119.980 119.950 -0.001 0.000 2.563 24 F HA 0.850 5.377 4.527 0.000 0.000 0.316 24 F C 0.403 176.386 175.800 0.305 0.000 1.076 24 F CA -0.151 57.949 58.000 0.167 0.000 0.921 24 F CB 2.123 41.161 39.000 0.064 0.000 1.209 24 F HN 0.932 nan 8.300 nan 0.000 0.462 25 Y N -0.335 120.182 120.300 0.361 0.000 2.725 25 Y HA 0.760 5.310 4.550 0.000 0.000 0.333 25 Y C -2.017 174.095 175.900 0.353 0.000 1.242 25 Y CA -1.288 57.037 58.100 0.375 0.000 1.059 25 Y CB 1.951 40.682 38.460 0.452 0.000 1.306 25 Y HN 0.726 nan 8.280 nan 0.000 0.454 26 H N 0.779 119.748 119.070 -0.169 0.000 3.099 26 H HA 0.255 4.811 4.556 0.000 0.000 0.342 26 H C -1.793 173.474 175.328 -0.101 0.000 1.054 26 H CA -0.541 55.327 56.048 -0.300 0.000 1.328 26 H CB 1.961 31.702 29.762 -0.035 0.000 1.876 26 H HN 0.904 nan 8.280 nan 0.000 0.495 27 Q N 2.987 122.377 119.800 -0.682 0.000 2.296 27 Q HA 0.208 4.548 4.340 0.000 0.000 0.262 27 Q C 0.184 175.846 176.000 -0.563 0.000 0.981 27 Q CA 0.595 56.169 55.803 -0.382 0.000 0.905 27 Q CB 0.852 29.477 28.738 -0.189 0.000 1.186 27 Q HN 0.882 nan 8.270 nan 0.000 0.399 28 T N 1.458 115.862 114.554 -0.250 0.000 3.023 28 T HA 0.260 4.610 4.350 0.000 0.000 0.253 28 T C -0.220 174.528 174.700 0.080 0.000 1.038 28 T CA -0.230 61.801 62.100 -0.114 0.000 0.962 28 T CB 0.217 68.949 68.868 -0.226 0.000 1.018 28 T HN 0.432 nan 8.240 nan 0.000 0.521 29 F N 0.658 120.528 119.950 -0.133 0.000 2.704 29 F HA 0.599 5.126 4.527 0.000 0.000 0.312 29 F C -1.809 173.962 175.800 -0.048 0.000 1.108 29 F CA -1.296 56.657 58.000 -0.078 0.000 1.005 29 F CB 1.443 40.399 39.000 -0.074 0.000 1.277 29 F HN 0.024 nan 8.300 nan 0.000 0.445 30 R N 4.267 124.175 120.500 -0.987 0.000 2.510 30 R HA 0.257 4.597 4.340 0.000 0.000 0.294 30 R C -1.688 173.912 176.300 -1.167 0.000 1.056 30 R CA -0.653 54.947 56.100 -0.833 0.000 0.918 30 R CB 1.265 31.353 30.300 -0.353 0.000 1.187 30 R HN 0.739 nan 8.270 nan 0.000 0.437 31 D N 3.058 122.821 120.400 -1.062 0.000 2.458 31 D HA -0.006 4.634 4.640 0.000 0.000 0.243 31 D C 0.421 176.560 176.300 -0.269 0.000 1.146 31 D CA 0.196 53.891 54.000 -0.508 0.000 0.877 31 D CB 1.233 41.994 40.800 -0.066 0.000 1.176 31 D HN 0.398 nan 8.370 nan 0.000 0.461 32 K N 1.983 122.302 120.400 -0.134 0.000 2.296 32 K HA 0.075 4.395 4.320 0.000 0.000 0.200 32 K C 0.466 176.999 176.600 -0.113 0.000 1.048 32 K CA 0.151 56.377 56.287 -0.101 0.000 0.966 32 K CB -0.240 32.237 32.500 -0.038 0.000 0.754 32 K HN 0.389 nan 8.250 nan 0.000 0.466 33 A N 0.303 123.055 122.820 -0.113 0.000 2.316 33 A HA 0.559 4.879 4.320 0.000 0.000 0.284 33 A C 0.699 177.913 177.584 -0.617 0.000 1.115 33 A CA 0.239 52.150 52.037 -0.210 0.000 0.812 33 A CB 0.329 19.327 19.000 -0.003 0.000 1.064 33 A HN 0.384 nan 8.150 nan 0.000 0.489 34 G N 0.679 109.036 108.800 -0.738 0.000 2.325 34 G HA2 0.403 4.364 3.960 0.000 0.000 0.248 34 G HA3 0.403 4.364 3.960 0.000 0.000 0.248 34 G C 1.387 176.095 174.900 -0.320 0.000 1.108 34 G CA 0.531 45.135 45.100 -0.827 0.000 0.881 34 G HN 3.082 nan 8.290 nan 0.000 0.494 35 G N -0.589 108.090 108.800 -0.202 0.000 2.632 35 G HA2 0.047 4.007 3.960 0.000 0.000 0.224 35 G HA3 0.047 4.007 3.960 0.000 0.000 0.224 35 G C 0.419 175.249 174.900 -0.116 0.000 1.341 35 G CA 0.798 45.825 45.100 -0.121 0.000 0.880 35 G HN 0.962 nan 8.290 nan 0.000 0.566 36 E N -0.028 120.120 120.200 -0.086 0.000 2.371 36 E HA 0.146 4.496 4.350 0.000 0.000 0.194 36 E C 2.693 179.243 176.600 -0.084 0.000 1.012 36 E CA 0.857 57.211 56.400 -0.078 0.000 0.860 36 E CB 0.013 29.679 29.700 -0.055 0.000 0.811 36 E HN 0.480 nan 8.360 nan 0.000 0.502 37 R N -0.441 120.007 120.500 -0.086 0.000 2.161 37 R HA 0.226 4.566 4.340 0.000 0.000 0.213 37 R C 0.500 176.739 176.300 -0.102 0.000 1.055 37 R CA 0.647 56.698 56.100 -0.082 0.000 0.996 37 R CB 0.215 30.474 30.300 -0.069 0.000 0.901 37 R HN 0.147 nan 8.270 nan 0.000 0.456 38 G N 0.452 109.171 108.800 -0.134 0.000 2.716 38 G HA2 -0.221 3.739 3.960 0.000 0.000 0.686 38 G HA3 -0.221 3.739 3.960 0.000 0.000 0.686 38 G C -0.103 174.742 174.900 -0.091 0.000 1.337 38 G CA -0.487 44.509 45.100 -0.173 0.000 0.829 38 G HN 0.283 nan 8.290 nan 0.000 0.599 39 H N 0.181 119.240 119.070 -0.019 0.000 2.460 39 H HA 0.049 4.605 4.556 0.000 0.000 0.297 39 H C 1.893 177.239 175.328 0.030 0.000 1.103 39 H CA 2.294 58.352 56.048 0.015 0.000 1.292 39 H CB 0.030 29.817 29.762 0.042 0.000 1.376 39 H HN 1.362 nan 8.280 nan 0.000 0.531 40 S N -1.267 114.514 115.700 0.133 0.000 2.636 40 S HA 0.458 4.928 4.470 0.000 0.000 0.266 40 S C -0.445 174.181 174.600 0.044 0.000 1.147 40 S CA -0.338 57.932 58.200 0.117 0.000 0.815 40 S CB 2.576 65.886 63.200 0.183 0.000 1.119 40 S HN 0.288 nan 8.310 nan 0.000 0.470 41 T N -1.597 113.008 114.554 0.085 0.000 2.883 41 T HA 0.927 5.277 4.350 0.000 0.000 0.296 41 T C -0.421 174.353 174.700 0.124 0.000 1.117 41 T CA -0.435 61.697 62.100 0.054 0.000 1.006 41 T CB 1.226 70.110 68.868 0.027 0.000 1.191 41 T HN 1.959 nan 8.240 nan 0.000 0.508 42 A N 0.732 123.624 122.820 0.120 0.000 2.527 42 A HA 0.953 5.274 4.320 0.000 0.000 0.293 42 A C -1.429 176.132 177.584 -0.038 0.000 1.117 42 A CA -0.900 51.166 52.037 0.048 0.000 0.723 42 A CB 1.330 20.366 19.000 0.060 0.000 1.313 42 A HN 0.926 nan 8.150 nan 0.000 0.411 43 I N -0.668 119.855 120.570 -0.078 0.000 2.908 43 I HA 0.333 4.503 4.170 0.000 0.000 0.300 43 I C -1.624 174.513 176.117 0.032 0.000 1.385 43 I CA 0.012 61.283 61.300 -0.047 0.000 1.004 43 I CB 2.126 40.115 38.000 -0.019 0.000 1.309 43 I HN 0.705 nan 8.210 nan 0.000 0.449 44 Y N 4.045 124.463 120.300 0.196 0.000 2.342 44 Y HA 0.543 5.093 4.550 0.000 0.000 0.334 44 Y C -1.154 174.928 175.900 0.304 0.000 1.067 44 Y CA -0.617 57.629 58.100 0.244 0.000 1.128 44 Y CB 1.708 40.298 38.460 0.217 0.000 1.200 44 Y HN 0.451 nan 8.280 nan 0.000 0.464 45 Y N 4.516 124.974 120.300 0.264 0.000 2.504 45 Y HA 0.621 5.172 4.550 0.000 0.000 0.344 45 Y C -2.013 173.991 175.900 0.174 0.000 1.023 45 Y CA -1.483 56.711 58.100 0.157 0.000 1.020 45 Y CB 1.626 40.031 38.460 -0.092 0.000 1.282 45 Y HN 0.589 nan 8.280 nan 0.000 0.454 46 L N 6.579 127.598 121.223 -0.340 0.000 2.455 46 L HA 0.732 5.072 4.340 0.000 0.000 0.264 46 L C -2.102 174.644 176.870 -0.208 0.000 0.968 46 L CA -0.523 54.223 54.840 -0.156 0.000 0.827 46 L CB 1.704 43.772 42.059 0.016 0.000 1.317 46 L HN 0.709 nan 8.230 nan 0.000 0.407 47 L N 3.468 124.679 121.223 -0.020 0.000 2.341 47 L HA 0.658 4.998 4.340 0.000 0.000 0.267 47 L C -0.696 176.279 176.870 0.176 0.000 1.009 47 L CA -0.644 54.237 54.840 0.069 0.000 0.819 47 L CB 2.223 44.342 42.059 0.102 0.000 1.323 47 L HN 0.636 nan 8.230 nan 0.000 0.425 48 E N 0.285 120.596 120.200 0.185 0.000 2.393 48 E HA 0.403 4.753 4.350 0.000 0.000 0.265 48 E C -1.395 175.292 176.600 0.145 0.000 0.941 48 E CA -1.262 55.254 56.400 0.193 0.000 0.801 48 E CB 1.770 31.580 29.700 0.184 0.000 1.313 48 E HN 0.164 nan 8.360 nan 0.000 0.435 49 K N 0.366 120.841 120.400 0.124 0.000 2.489 49 K HA 0.170 4.490 4.320 0.000 0.000 0.278 49 K C 0.654 177.310 176.600 0.093 0.000 1.000 49 K CA 1.746 58.087 56.287 0.090 0.000 1.012 49 K CB 0.044 32.587 32.500 0.072 0.000 0.903 49 K HN 0.713 nan 8.250 nan 0.000 0.485 50 G N 2.158 111.005 108.800 0.079 0.000 5.219 50 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 50 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 50 G C -0.216 174.742 174.900 0.096 0.000 1.495 50 G CA -0.144 45.004 45.100 0.080 0.000 0.988 50 G HN 1.280 nan 8.290 nan 0.000 0.707 51 V N 2.518 122.507 119.914 0.124 0.000 2.416 51 V HA 0.531 4.651 4.120 0.000 0.000 0.267 51 V C 0.952 177.130 176.094 0.139 0.000 1.007 51 V CA 0.595 62.981 62.300 0.144 0.000 1.102 51 V CB -0.391 31.534 31.823 0.171 0.000 1.035 51 V HN 1.002 nan 8.190 nan 0.000 0.473 52 R N 3.115 123.695 120.500 0.134 0.000 2.719 52 R HA 0.726 5.066 4.340 0.000 0.000 0.233 52 R C -0.067 176.362 176.300 0.215 0.000 1.257 52 R CA -0.591 55.579 56.100 0.118 0.000 1.109 52 R CB 1.128 31.434 30.300 0.009 0.000 1.447 52 R HN 0.542 nan 8.270 nan 0.000 0.537 53 S N 0.080 115.915 115.700 0.225 0.000 2.448 53 S HA 0.260 4.730 4.470 0.000 0.000 0.320 53 S C -0.897 173.861 174.600 0.262 0.000 1.071 53 S CA -0.659 57.760 58.200 0.364 0.000 1.113 53 S CB -0.041 63.461 63.200 0.503 0.000 0.972 53 S HN 0.544 nan 8.310 nan 0.000 0.465 54 H N 2.410 121.612 119.070 0.220 0.000 2.671 54 H HA 0.201 4.758 4.556 0.000 0.000 0.372 54 H C -0.329 175.241 175.328 0.405 0.000 1.227 54 H CA 0.028 56.216 56.048 0.233 0.000 1.426 54 H CB 0.310 30.229 29.762 0.262 0.000 1.480 54 H HN 0.665 nan 8.280 nan 0.000 0.611 55 W N 3.430 125.009 121.300 0.465 0.000 2.347 55 W HA 0.115 4.775 4.660 0.000 0.000 0.333 55 W C 0.705 177.558 176.519 0.557 0.000 1.383 55 W CA 0.797 58.411 57.345 0.450 0.000 1.283 55 W CB 0.085 29.751 29.460 0.344 0.000 1.253 55 W HN 0.614 nan 8.180 nan 0.000 0.563 56 H N 0.909 120.409 119.070 0.716 0.000 2.932 56 H HA 0.656 5.212 4.556 0.000 0.000 0.307 56 H C -1.115 174.303 175.328 0.151 0.000 1.391 56 H CA -1.560 54.698 56.048 0.350 0.000 1.130 56 H CB 1.235 30.999 29.762 0.005 0.000 1.836 56 H HN 0.592 nan 8.280 nan 0.000 0.522 57 R N 0.348 120.656 120.500 -0.320 0.000 2.680 57 R HA 0.593 4.933 4.340 0.000 0.000 0.269 57 R C -1.970 174.195 176.300 -0.226 0.000 1.026 57 R CA -1.012 54.854 56.100 -0.391 0.000 0.889 57 R CB 1.923 31.756 30.300 -0.779 0.000 1.241 57 R HN 0.243 nan 8.270 nan 0.000 0.463 58 V N 2.692 122.565 119.914 -0.069 0.000 2.318 58 V HA 0.122 4.242 4.120 0.000 0.000 0.271 58 V C 1.655 177.695 176.094 -0.090 0.000 1.030 58 V CA 0.016 62.328 62.300 0.021 0.000 0.844 58 V CB 0.934 32.860 31.823 0.171 0.000 1.015 58 V HN 1.080 nan 8.190 nan 0.000 0.460 59 T N 0.824 115.296 114.554 -0.137 0.000 2.759 59 T HA -0.180 4.170 4.350 0.000 0.000 0.269 59 T C 0.764 175.405 174.700 -0.099 0.000 1.042 59 T CA 1.756 63.769 62.100 -0.146 0.000 1.140 59 T CB -0.207 68.576 68.868 -0.141 0.000 0.864 59 T HN 0.736 nan 8.240 nan 0.000 0.455 60 D N 0.600 120.953 120.400 -0.078 0.000 2.650 60 D HA 0.618 5.258 4.640 0.000 0.000 0.265 60 D C -0.155 176.127 176.300 -0.030 0.000 1.339 60 D CA -0.409 53.559 54.000 -0.054 0.000 0.816 60 D CB 0.146 40.911 40.800 -0.058 0.000 1.091 60 D HN 0.669 nan 8.370 nan 0.000 0.483 61 A N -0.382 122.430 122.820 -0.013 0.000 2.589 61 A HA 0.592 4.912 4.320 0.000 0.000 0.296 61 A C -1.157 176.453 177.584 0.044 0.000 1.062 61 A CA -0.808 51.241 52.037 0.020 0.000 0.686 61 A CB 1.506 20.525 19.000 0.031 0.000 1.282 61 A HN 0.043 nan 8.150 nan 0.000 0.404 62 V N 1.519 121.465 119.914 0.053 0.000 2.530 62 V HA 0.398 4.518 4.120 0.000 0.000 0.282 62 V C 0.393 176.544 176.094 0.096 0.000 1.048 62 V CA 0.040 62.380 62.300 0.066 0.000 0.997 62 V CB 1.229 33.084 31.823 0.053 0.000 0.987 62 V HN 0.911 nan 8.190 nan 0.000 0.477 63 E N 3.859 124.132 120.200 0.122 0.000 2.187 63 E HA 0.607 4.957 4.350 0.000 0.000 0.268 63 E C -1.616 175.089 176.600 0.175 0.000 0.896 63 E CA -0.549 55.938 56.400 0.145 0.000 0.766 63 E CB 1.983 31.791 29.700 0.181 0.000 1.142 63 E HN 0.458 nan 8.360 nan 0.000 0.408 64 V N 4.718 124.711 119.914 0.131 0.000 2.417 64 V HA 0.347 4.467 4.120 0.000 0.000 0.291 64 V C -0.835 175.249 176.094 -0.018 0.000 1.024 64 V CA -0.739 61.601 62.300 0.066 0.000 0.861 64 V CB 0.805 32.626 31.823 -0.003 0.000 0.985 64 V HN 0.691 nan 8.190 nan 0.000 0.436 65 W N 3.105 124.239 121.300 -0.275 0.000 2.376 65 W HA 0.627 5.287 4.660 0.000 0.000 0.322 65 W C 0.013 176.260 176.519 -0.453 0.000 1.160 65 W CA -0.127 57.089 57.345 -0.216 0.000 1.218 65 W CB 0.702 30.110 29.460 -0.088 0.000 1.205 65 W HN 0.567 nan 8.180 nan 0.000 0.559 66 H N 1.385 120.487 119.070 0.052 0.000 2.689 66 H HA 0.196 4.752 4.556 0.000 0.000 0.346 66 H C -1.270 173.904 175.328 -0.256 0.000 1.037 66 H CA -1.053 54.945 56.048 -0.083 0.000 1.234 66 H CB 1.020 30.677 29.762 -0.174 0.000 1.572 66 H HN 0.391 nan 8.280 nan 0.000 0.524 67 Y N 3.139 123.412 120.300 -0.046 0.000 2.335 67 Y HA 0.112 4.663 4.550 0.000 0.000 0.331 67 Y C -0.582 175.332 175.900 0.024 0.000 1.094 67 Y CA 0.158 58.245 58.100 -0.022 0.000 1.253 67 Y CB 0.329 38.826 38.460 0.061 0.000 1.203 67 Y HN 0.674 nan 8.280 nan 0.000 0.508 68 Y N 3.382 123.263 120.300 -0.698 0.000 2.673 68 Y HA 0.637 5.187 4.550 0.000 0.000 0.278 68 Y C 0.571 176.066 175.900 -0.676 0.000 1.127 68 Y CA 0.028 57.850 58.100 -0.462 0.000 1.261 68 Y CB 0.007 38.376 38.460 -0.153 0.000 1.412 68 Y HN 0.647 nan 8.280 nan 0.000 0.496 69 A N -1.057 121.371 122.820 -0.655 0.000 2.586 69 A HA 0.666 4.986 4.320 0.000 0.000 0.290 69 A C 0.156 177.697 177.584 -0.072 0.000 1.086 69 A CA -0.203 51.699 52.037 -0.226 0.000 0.665 69 A CB 0.569 19.621 19.000 0.086 0.000 1.279 69 A HN 0.872 nan 8.150 nan 0.000 0.423 70 G N -1.046 107.753 108.800 -0.003 0.000 2.660 70 G HA2 0.472 4.432 3.960 0.000 0.000 0.215 70 G HA3 0.472 4.432 3.960 0.000 0.000 0.215 70 G C 0.479 175.342 174.900 -0.060 0.000 1.345 70 G CA 0.182 45.022 45.100 -0.433 0.000 0.877 70 G HN 2.489 nan 8.290 nan 0.000 0.549 71 A N 1.414 124.117 122.820 -0.196 0.000 2.346 71 A HA 0.757 5.078 4.320 0.000 0.000 0.252 71 A C -0.890 176.741 177.584 0.078 0.000 1.089 71 A CA 0.074 52.080 52.037 -0.052 0.000 0.797 71 A CB -0.034 18.907 19.000 -0.099 0.000 1.047 71 A HN 0.872 nan 8.150 nan 0.000 0.494 72 P HA 0.361 nan 4.420 nan 0.000 0.274 72 P C -0.634 176.694 177.300 0.047 0.000 1.260 72 P CA 0.041 63.142 63.100 0.002 0.000 0.793 72 P CB 0.719 32.367 31.700 -0.087 0.000 1.048 73 I N -0.841 119.756 120.570 0.045 0.000 2.785 73 I HA 0.465 4.636 4.170 0.000 0.000 0.302 73 I C -0.306 175.763 176.117 -0.081 0.000 1.069 73 I CA -1.265 60.047 61.300 0.020 0.000 1.045 73 I CB 2.172 40.228 38.000 0.092 0.000 1.236 73 I HN 0.288 nan 8.210 nan 0.000 0.429 74 A N 5.839 128.570 122.820 -0.149 0.000 2.256 74 A HA 0.617 4.937 4.320 0.000 0.000 0.317 74 A C -1.139 176.091 177.584 -0.590 0.000 1.318 74 A CA -0.323 51.527 52.037 -0.313 0.000 0.894 74 A CB 0.579 19.441 19.000 -0.230 0.000 1.165 74 A HN 0.479 nan 8.150 nan 0.000 0.525 75 L N 4.340 125.210 121.223 -0.590 0.000 2.287 75 L HA 0.472 4.812 4.340 0.000 0.000 0.287 75 L C -0.722 175.765 176.870 -0.639 0.000 1.022 75 L CA -0.074 54.384 54.840 -0.637 0.000 0.814 75 L CB 0.699 42.444 42.059 -0.524 0.000 1.217 75 L HN 0.677 nan 8.230 nan 0.000 0.420 76 H N 6.611 125.527 119.070 -0.257 0.000 2.481 76 H HA 0.510 5.066 4.556 0.000 0.000 0.333 76 H C -0.886 174.452 175.328 0.018 0.000 1.066 76 H CA -0.572 55.382 56.048 -0.156 0.000 1.209 76 H CB 1.595 31.222 29.762 -0.225 0.000 1.445 76 H HN 0.495 nan 8.280 nan 0.000 0.488 77 L N 1.627 122.981 121.223 0.218 0.000 2.362 77 L HA 0.405 4.745 4.340 0.000 0.000 0.271 77 L C 0.149 177.208 176.870 0.315 0.000 1.002 77 L CA -0.653 54.361 54.840 0.290 0.000 0.818 77 L CB 2.240 44.444 42.059 0.242 0.000 1.298 77 L HN 0.436 nan 8.230 nan 0.000 0.420 78 S N 0.952 116.872 115.700 0.366 0.000 2.721 78 S HA 0.168 4.638 4.470 0.000 0.000 0.264 78 S C 0.223 174.996 174.600 0.289 0.000 1.161 78 S CA -0.452 57.906 58.200 0.264 0.000 1.113 78 S CB 1.505 64.802 63.200 0.161 0.000 1.079 78 S HN 0.709 nan 8.310 nan 0.000 0.479 79 Q N 2.855 122.769 119.800 0.190 0.000 2.016 79 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 79 Q C 1.377 177.473 176.000 0.160 0.000 0.978 79 Q CA 2.668 58.558 55.803 0.145 0.000 0.833 79 Q CB -0.028 28.768 28.738 0.097 0.000 0.895 79 Q HN 0.832 nan 8.270 nan 0.000 0.427 80 D N -2.357 118.133 120.400 0.149 0.000 2.339 80 D HA 0.124 4.764 4.640 0.000 0.000 0.217 80 D C 0.909 177.328 176.300 0.199 0.000 1.050 80 D CA 0.812 54.898 54.000 0.142 0.000 0.856 80 D CB 0.049 40.898 40.800 0.083 0.000 0.922 80 D HN 0.438 nan 8.370 nan 0.000 0.518 81 G N 0.566 109.516 108.800 0.250 0.000 2.175 81 G HA2 -0.333 3.628 3.960 0.000 0.000 0.244 81 G HA3 -0.333 3.628 3.960 0.000 0.000 0.244 81 G C 1.099 175.985 174.900 -0.023 0.000 0.982 81 G CA 0.511 45.724 45.100 0.189 0.000 0.641 81 G HN 0.508 nan 8.290 nan 0.000 0.527 82 R N -0.068 120.420 120.500 -0.021 0.000 2.789 82 R HA 0.341 4.681 4.340 0.000 0.000 0.166 82 R C 0.393 176.650 176.300 -0.073 0.000 0.957 82 R CA 0.875 56.925 56.100 -0.083 0.000 1.084 82 R CB -0.221 30.052 30.300 -0.045 0.000 1.312 82 R HN 0.262 nan 8.270 nan 0.000 0.546 83 E N 0.477 120.665 120.200 -0.020 0.000 2.376 83 E HA 0.229 4.579 4.350 0.000 0.000 0.266 83 E C -1.116 175.487 176.600 0.005 0.000 1.009 83 E CA 0.164 56.559 56.400 -0.010 0.000 0.902 83 E CB 1.518 31.227 29.700 0.014 0.000 0.972 83 E HN 0.100 nan 8.360 nan 0.000 0.439 84 V N 3.335 123.246 119.914 -0.005 0.000 2.789 84 V HA 0.453 4.574 4.120 0.000 0.000 0.311 84 V C -1.475 174.611 176.094 -0.013 0.000 1.073 84 V CA -0.500 61.819 62.300 0.031 0.000 0.921 84 V CB 1.861 33.711 31.823 0.045 0.000 1.009 84 V HN 0.692 nan 8.190 nan 0.000 0.426 85 Q N 2.894 122.667 119.800 -0.045 0.000 2.377 85 Q HA 0.738 5.078 4.340 0.000 0.000 0.271 85 Q C -1.191 174.558 176.000 -0.419 0.000 1.077 85 Q CA -0.587 55.056 55.803 -0.266 0.000 0.820 85 Q CB 2.627 31.171 28.738 -0.323 0.000 1.347 85 Q HN 0.771 nan 8.270 nan 0.000 0.444 86 T N 1.758 115.948 114.554 -0.608 0.000 2.881 86 T HA 0.616 4.966 4.350 0.000 0.000 0.291 86 T C -1.346 172.930 174.700 -0.705 0.000 0.990 86 T CA -0.491 61.307 62.100 -0.502 0.000 0.976 86 T CB 0.331 69.140 68.868 -0.100 0.000 0.970 86 T HN 0.263 nan 8.240 nan 0.000 0.438 87 F N 1.186 121.046 119.950 -0.149 0.000 2.508 87 F HA 0.477 5.005 4.527 0.000 0.000 0.325 87 F C 0.914 176.612 175.800 -0.171 0.000 1.090 87 F CA -1.022 56.897 58.000 -0.136 0.000 0.945 87 F CB 1.589 40.510 39.000 -0.132 0.000 1.156 87 F HN 0.283 nan 8.300 nan 0.000 0.463 88 T N 4.469 119.056 114.554 0.055 0.000 2.727 88 T HA 0.324 4.674 4.350 0.000 0.000 0.298 88 T C -0.546 174.145 174.700 -0.016 0.000 0.942 88 T CA -0.263 61.824 62.100 -0.021 0.000 0.997 88 T CB 0.202 69.052 68.868 -0.030 0.000 0.917 88 T HN 0.363 nan 8.240 nan 0.000 0.487 89 L N 4.623 125.828 121.223 -0.029 0.000 2.278 89 L HA 0.712 5.052 4.340 0.000 0.000 0.287 89 L C 0.367 177.212 176.870 -0.042 0.000 1.072 89 L CA 0.698 55.535 54.840 -0.005 0.000 0.819 89 L CB -0.200 41.884 42.059 0.042 0.000 1.176 89 L HN 0.772 nan 8.230 nan 0.000 0.435 90 G N 4.509 113.213 108.800 -0.159 0.000 2.430 90 G HA2 0.324 4.284 3.960 0.000 0.000 0.300 90 G HA3 0.324 4.284 3.960 0.000 0.000 0.300 90 G C -2.921 171.672 174.900 -0.512 0.000 1.330 90 G CA -0.088 44.696 45.100 -0.526 0.000 0.813 90 G HN 0.304 nan 8.290 nan 0.000 0.487 91 P HA 0.199 nan 4.420 nan 0.000 0.252 91 P C 0.904 178.109 177.300 -0.158 0.000 1.218 91 P CA 0.813 63.730 63.100 -0.306 0.000 0.807 91 P CB 0.672 32.218 31.700 -0.256 0.000 1.072 92 A N 0.722 123.443 122.820 -0.165 0.000 3.052 92 A HA 0.087 4.407 4.320 0.000 0.000 0.266 92 A C 1.293 178.837 177.584 -0.066 0.000 1.855 92 A CA -0.214 51.768 52.037 -0.093 0.000 1.473 92 A CB -1.722 17.226 19.000 -0.087 0.000 1.038 92 A HN -0.003 nan 8.150 nan 0.000 0.619 93 I N 0.536 121.075 120.570 -0.051 0.000 2.530 93 I HA -0.209 3.961 4.170 0.000 0.000 0.257 93 I C 1.680 177.783 176.117 -0.022 0.000 1.179 93 I CA 1.408 62.688 61.300 -0.032 0.000 1.440 93 I CB 0.052 38.041 38.000 -0.018 0.000 1.087 93 I HN 0.632 nan 8.210 nan 0.000 0.440 94 L N -0.557 120.653 121.223 -0.021 0.000 2.628 94 L HA 0.155 4.495 4.340 0.000 0.000 0.229 94 L C 0.613 177.474 176.870 -0.016 0.000 1.137 94 L CA 0.193 55.024 54.840 -0.014 0.000 0.909 94 L CB -0.284 41.769 42.059 -0.011 0.000 1.137 94 L HN 0.192 nan 8.230 nan 0.000 0.470 95 E N -0.017 120.169 120.200 -0.022 0.000 2.887 95 E HA 0.281 4.631 4.350 0.000 0.000 0.206 95 E C 0.916 177.504 176.600 -0.020 0.000 0.983 95 E CA 0.238 56.626 56.400 -0.021 0.000 1.141 95 E CB 1.036 30.719 29.700 -0.028 0.000 1.061 95 E HN 0.287 nan 8.360 nan 0.000 0.468 96 G N 1.481 110.273 108.800 -0.014 0.000 2.141 96 G HA2 -0.286 3.674 3.960 0.000 0.000 0.242 96 G HA3 -0.286 3.674 3.960 0.000 0.000 0.242 96 G C -0.040 174.856 174.900 -0.007 0.000 0.982 96 G CA -0.040 45.057 45.100 -0.004 0.000 0.662 96 G HN 0.304 nan 8.290 nan 0.000 0.527 97 E N -0.263 119.920 120.200 -0.028 0.000 2.212 97 E HA 0.749 5.099 4.350 0.000 0.000 0.270 97 E C 0.036 176.608 176.600 -0.046 0.000 0.956 97 E CA -0.945 55.427 56.400 -0.046 0.000 0.825 97 E CB 0.936 30.581 29.700 -0.091 0.000 1.167 97 E HN 0.090 nan 8.360 nan 0.000 0.400 98 R N 1.872 122.342 120.500 -0.049 0.000 2.533 98 R HA 0.224 4.564 4.340 0.000 0.000 0.288 98 R C -2.318 173.962 176.300 -0.033 0.000 1.039 98 R CA -1.886 54.187 56.100 -0.045 0.000 0.909 98 R CB 1.558 31.821 30.300 -0.062 0.000 1.195 98 R HN 0.387 nan 8.270 nan 0.000 0.438 99 P HA 0.001 nan 4.420 nan 0.000 0.249 99 P C -0.328 177.027 177.300 0.091 0.000 1.229 99 P CA 0.453 63.604 63.100 0.086 0.000 0.788 99 P CB 0.985 32.771 31.700 0.145 0.000 1.072 100 Q N 0.130 119.934 119.800 0.007 0.000 2.271 100 Q HA 0.535 4.875 4.340 0.000 0.000 0.268 100 Q C -2.133 173.799 176.000 -0.114 0.000 1.021 100 Q CA -0.739 55.022 55.803 -0.069 0.000 0.802 100 Q CB 3.131 31.845 28.738 -0.041 0.000 1.282 100 Q HN -0.135 nan 8.270 nan 0.000 0.431 101 V N 4.897 124.732 119.914 -0.131 0.000 2.733 101 V HA 0.528 4.648 4.120 0.000 0.000 0.306 101 V C -1.690 174.336 176.094 -0.113 0.000 1.084 101 V CA -0.644 61.546 62.300 -0.184 0.000 0.905 101 V CB 1.890 33.578 31.823 -0.224 0.000 1.010 101 V HN 0.773 nan 8.190 nan 0.000 0.424 102 I N 7.173 127.661 120.570 -0.137 0.000 2.291 102 I HA 0.361 4.531 4.170 0.000 0.000 0.290 102 I C 0.117 176.227 176.117 -0.010 0.000 1.050 102 I CA -0.064 61.207 61.300 -0.049 0.000 1.245 102 I CB 1.421 39.389 38.000 -0.052 0.000 1.405 102 I HN 0.397 nan 8.210 nan 0.000 0.478 103 V N 9.773 129.727 119.914 0.068 0.000 2.389 103 V HA 0.256 4.376 4.120 0.000 0.000 0.264 103 V C -1.681 174.458 176.094 0.076 0.000 1.049 103 V CA -1.442 60.909 62.300 0.086 0.000 0.932 103 V CB 0.325 32.233 31.823 0.142 0.000 1.011 103 V HN 0.574 nan 8.190 nan 0.000 0.475 104 P HA 0.140 nan 4.420 nan 0.000 0.271 104 P C -0.199 177.119 177.300 0.030 0.000 1.233 104 P CA -0.188 62.936 63.100 0.040 0.000 0.789 104 P CB 0.783 32.505 31.700 0.037 0.000 0.951 105 A N 1.385 124.214 122.820 0.015 0.000 2.498 105 A HA 0.047 4.367 4.320 0.000 0.000 0.239 105 A C 1.167 178.724 177.584 -0.046 0.000 1.068 105 A CA 0.365 52.397 52.037 -0.008 0.000 0.766 105 A CB -1.287 17.708 19.000 -0.009 0.000 1.003 105 A HN 0.884 nan 8.150 nan 0.000 0.497 106 N N -0.785 117.859 118.700 -0.093 0.000 2.713 106 N HA -0.214 4.527 4.740 0.000 0.000 0.251 106 N C -0.050 175.324 175.510 -0.226 0.000 1.117 106 N CA 0.680 53.621 53.050 -0.183 0.000 0.770 106 N CB -1.232 37.165 38.487 -0.151 0.000 1.137 106 N HN 0.893 nan 8.380 nan 0.000 0.566 107 C N 1.090 120.311 119.300 -0.131 0.000 2.330 107 C HA 0.489 4.949 4.460 0.000 0.000 0.344 107 C C 0.657 175.621 174.990 -0.044 0.000 1.273 107 C CA -0.797 58.189 59.018 -0.055 0.000 1.879 107 C CB -0.539 27.232 27.740 0.052 0.000 2.376 107 C HN 0.350 nan 8.230 nan 0.000 0.534 108 W N 4.392 125.742 121.300 0.083 0.000 2.193 108 W HA 0.384 5.044 4.660 0.000 0.000 0.338 108 W C 0.539 177.236 176.519 0.295 0.000 1.310 108 W CA 0.341 57.781 57.345 0.159 0.000 1.243 108 W CB 0.455 30.011 29.460 0.160 0.000 1.165 108 W HN 0.724 nan 8.180 nan 0.000 0.566 109 Q N 1.421 121.537 119.800 0.527 0.000 2.340 109 Q HA 0.718 5.059 4.340 0.000 0.000 0.276 109 Q C -1.046 174.970 176.000 0.027 0.000 1.048 109 Q CA -1.128 54.812 55.803 0.228 0.000 0.832 109 Q CB 2.200 30.932 28.738 -0.010 0.000 1.373 109 Q HN 0.372 nan 8.270 nan 0.000 0.409 110 S N 0.240 115.772 115.700 -0.280 0.000 2.570 110 S HA 0.993 5.463 4.470 0.000 0.000 0.270 110 S C -1.214 173.224 174.600 -0.271 0.000 1.149 110 S CA -0.233 57.743 58.200 -0.374 0.000 0.837 110 S CB 1.816 64.284 63.200 -1.220 0.000 1.124 110 S HN 1.302 nan 8.310 nan 0.000 0.465 111 A N 0.761 123.517 122.820 -0.107 0.000 2.602 111 A HA 0.933 5.253 4.320 0.000 0.000 0.290 111 A C -1.594 175.998 177.584 0.013 0.000 1.114 111 A CA -0.748 51.216 52.037 -0.122 0.000 0.683 111 A CB 1.649 20.526 19.000 -0.204 0.000 1.281 111 A HN 1.222 nan 8.150 nan 0.000 0.416 112 E N 0.101 120.303 120.200 0.003 0.000 2.375 112 E HA 0.500 4.850 4.350 0.000 0.000 0.280 112 E C -1.074 175.558 176.600 0.053 0.000 0.972 112 E CA -0.504 55.926 56.400 0.051 0.000 0.782 112 E CB 1.498 31.220 29.700 0.036 0.000 1.229 112 E HN 0.599 nan 8.360 nan 0.000 0.439 113 S N 1.475 117.223 115.700 0.080 0.000 2.580 113 S HA 0.292 4.762 4.470 0.000 0.000 0.274 113 S C 0.796 175.420 174.600 0.039 0.000 1.329 113 S CA -0.544 57.701 58.200 0.075 0.000 1.036 113 S CB 0.201 63.459 63.200 0.097 0.000 0.919 113 S HN 0.527 nan 8.310 nan 0.000 0.515 114 L N 3.903 125.137 121.223 0.019 0.000 2.628 114 L HA 0.374 4.714 4.340 0.000 0.000 0.229 114 L C 1.142 178.007 176.870 -0.008 0.000 1.137 114 L CA -0.111 54.731 54.840 0.003 0.000 0.909 114 L CB -0.477 41.576 42.059 -0.010 0.000 1.137 114 L HN 0.798 nan 8.230 nan 0.000 0.470 115 G N -1.269 107.524 108.800 -0.013 0.000 3.039 115 G HA2 0.131 4.091 3.960 0.000 0.000 0.202 115 G HA3 0.131 4.091 3.960 0.000 0.000 0.202 115 G C -0.434 174.460 174.900 -0.009 0.000 1.151 115 G CA -0.132 44.949 45.100 -0.033 0.000 0.836 115 G HN -0.131 nan 8.290 nan 0.000 0.598 116 D N -0.509 119.872 120.400 -0.031 0.000 2.149 116 D HA 0.170 4.810 4.640 0.000 0.000 0.201 116 D C 0.526 176.939 176.300 0.189 0.000 0.972 116 D CA 1.515 55.559 54.000 0.074 0.000 0.835 116 D CB 0.050 40.920 40.800 0.117 0.000 0.966 116 D HN 0.311 nan 8.370 nan 0.000 0.476 117 F N -2.614 117.364 119.950 0.046 0.000 2.770 117 F HA 0.534 5.062 4.527 0.000 0.000 0.313 117 F C -1.642 174.198 175.800 0.067 0.000 1.154 117 F CA -1.022 57.005 58.000 0.046 0.000 0.923 117 F CB 1.225 40.235 39.000 0.016 0.000 1.301 117 F HN -0.419 nan 8.300 nan 0.000 0.449 118 T N 3.651 118.401 114.554 0.326 0.000 3.011 118 T HA 0.409 4.759 4.350 0.000 0.000 0.303 118 T C -1.594 173.283 174.700 0.296 0.000 0.997 118 T CA -0.469 61.776 62.100 0.242 0.000 1.007 118 T CB 1.542 70.532 68.868 0.203 0.000 1.017 118 T HN 0.873 nan 8.240 nan 0.000 0.443 119 L N 5.584 126.963 121.223 0.259 0.000 2.275 119 L HA 0.816 5.156 4.340 0.000 0.000 0.288 119 L C -0.294 176.636 176.870 0.101 0.000 1.046 119 L CA -0.511 54.436 54.840 0.179 0.000 0.805 119 L CB 0.642 42.794 42.059 0.155 0.000 1.193 119 L HN 0.602 nan 8.230 nan 0.000 0.426 120 V N 1.839 121.831 119.914 0.131 0.000 3.158 120 V HA 0.966 5.086 4.120 0.000 0.000 0.311 120 V C -0.191 175.877 176.094 -0.044 0.000 1.181 120 V CA -0.498 61.754 62.300 -0.081 0.000 1.054 120 V CB 1.643 33.529 31.823 0.105 0.000 1.085 120 V HN 0.752 nan 8.190 nan 0.000 0.446 121 G N -1.165 107.415 108.800 -0.367 0.000 2.481 121 G HA2 0.638 4.598 3.960 0.000 0.000 0.315 121 G HA3 0.638 4.598 3.960 0.000 0.000 0.315 121 G C -1.270 173.613 174.900 -0.028 0.000 1.231 121 G CA -0.605 44.487 45.100 -0.013 0.000 0.968 121 G HN 1.054 nan 8.290 nan 0.000 0.482 122 C N 1.183 120.441 119.300 -0.070 0.000 2.481 122 C HA 0.764 5.224 4.460 0.000 0.000 0.324 122 C C 0.087 175.054 174.990 -0.039 0.000 1.170 122 C CA -0.767 58.144 59.018 -0.179 0.000 1.361 122 C CB 0.867 28.279 27.740 -0.545 0.000 1.977 122 C HN 0.940 nan 8.230 nan 0.000 0.459 123 T N 0.364 114.975 114.554 0.096 0.000 2.786 123 T HA 0.673 5.023 4.350 0.000 0.000 0.283 123 T C -0.773 173.989 174.700 0.104 0.000 0.992 123 T CA -0.481 61.687 62.100 0.113 0.000 0.954 123 T CB 1.008 69.984 68.868 0.181 0.000 0.934 123 T HN 0.373 nan 8.240 nan 0.000 0.440 124 V N 3.633 123.602 119.914 0.092 0.000 2.328 124 V HA 0.353 4.473 4.120 0.000 0.000 0.278 124 V C 1.426 177.587 176.094 0.112 0.000 1.021 124 V CA -0.465 61.904 62.300 0.115 0.000 0.838 124 V CB 0.796 32.725 31.823 0.175 0.000 0.999 124 V HN 1.097 nan 8.190 nan 0.000 0.447 125 S N 6.788 122.549 115.700 0.101 0.000 2.343 125 S HA -0.004 4.466 4.470 0.000 0.000 0.212 125 S C -0.455 174.197 174.600 0.087 0.000 1.033 125 S CA 1.633 59.891 58.200 0.096 0.000 1.004 125 S CB -0.651 62.596 63.200 0.078 0.000 0.977 125 S HN 0.719 nan 8.310 nan 0.000 0.427 126 P HA 0.092 nan 4.420 nan 0.000 0.225 126 P C 0.558 177.878 177.300 0.032 0.000 1.141 126 P CA 1.402 64.532 63.100 0.049 0.000 0.774 126 P CB -0.889 30.826 31.700 0.025 0.000 0.760 127 G N -0.665 108.162 108.800 0.045 0.000 3.383 127 G HA2 -0.192 3.768 3.960 0.000 0.000 0.685 127 G HA3 -0.192 3.768 3.960 0.000 0.000 0.685 127 G C -0.664 174.244 174.900 0.013 0.000 1.104 127 G CA -0.949 44.167 45.100 0.026 0.000 0.957 127 G HN 0.197 nan 8.290 nan 0.000 0.461 128 F N 2.273 122.180 119.950 -0.073 0.000 2.572 128 F HA 0.476 5.003 4.527 0.000 0.000 0.370 128 F C 0.670 176.388 175.800 -0.137 0.000 1.103 128 F CA 1.353 59.285 58.000 -0.114 0.000 1.286 128 F CB 0.810 39.712 39.000 -0.165 0.000 1.105 128 F HN 1.273 nan 8.300 nan 0.000 0.583 129 A N 6.056 128.197 122.820 -1.132 0.000 2.465 129 A HA 0.411 4.731 4.320 0.000 0.000 0.292 129 A C -0.322 176.719 177.584 -0.904 0.000 1.041 129 A CA -0.673 50.950 52.037 -0.690 0.000 0.718 129 A CB 0.075 18.889 19.000 -0.310 0.000 1.266 129 A HN 0.775 nan 8.150 nan 0.000 0.403 130 F N 1.578 121.300 119.950 -0.381 0.000 2.373 130 F HA -0.181 4.347 4.527 0.000 0.000 0.300 130 F C 2.487 178.245 175.800 -0.070 0.000 1.080 130 F CA 2.033 59.940 58.000 -0.155 0.000 1.417 130 F CB 0.171 39.145 39.000 -0.042 0.000 1.070 130 F HN 0.603 nan 8.300 nan 0.000 0.546 131 S N -2.342 113.369 115.700 0.017 0.000 2.603 131 S HA -0.026 4.444 4.470 0.000 0.000 0.229 131 S C 1.150 175.725 174.600 -0.042 0.000 0.972 131 S CA 0.642 58.847 58.200 0.008 0.000 0.935 131 S CB -0.151 63.038 63.200 -0.018 0.000 0.769 131 S HN 0.156 nan 8.310 nan 0.000 0.536 132 S N 0.598 116.223 115.700 -0.124 0.000 2.809 132 S HA 0.439 4.909 4.470 0.000 0.000 0.248 132 S C -0.807 173.741 174.600 -0.088 0.000 1.071 132 S CA -0.688 57.428 58.200 -0.141 0.000 1.059 132 S CB -0.026 63.045 63.200 -0.215 0.000 0.923 132 S HN 0.541 nan 8.310 nan 0.000 0.516 133 F N 1.904 121.770 119.950 -0.139 0.000 2.482 133 F HA 0.741 5.268 4.527 0.000 0.000 0.331 133 F C -0.517 175.330 175.800 0.077 0.000 1.115 133 F CA -0.475 57.534 58.000 0.017 0.000 0.955 133 F CB 1.005 40.098 39.000 0.155 0.000 1.136 133 F HN -0.075 nan 8.300 nan 0.000 0.452 137 E N 2.018 122.156 120.200 -0.102 0.000 2.414 137 E HA 0.287 4.637 4.350 0.000 0.000 0.263 137 E C -2.201 174.501 176.600 0.170 0.000 1.000 137 E CA -1.309 55.121 56.400 0.049 0.000 0.914 137 E CB -0.038 29.685 29.700 0.038 0.000 0.948 137 E HN 0.476 nan 8.360 nan 0.000 0.444 138 P HA -0.070 nan 4.420 nan 0.000 0.265 138 P C 0.834 178.268 177.300 0.224 0.000 1.187 138 P CA 0.852 64.096 63.100 0.241 0.000 0.766 138 P CB 0.626 32.438 31.700 0.186 0.000 0.820 139 G N 1.738 110.686 108.800 0.246 0.000 2.336 139 G HA2 -0.264 3.696 3.960 0.000 0.000 0.233 139 G HA3 -0.264 3.696 3.960 0.000 0.000 0.233 139 G C -0.011 174.986 174.900 0.162 0.000 1.053 139 G CA 0.024 45.226 45.100 0.170 0.000 0.625 139 G HN 0.608 nan 8.290 nan 0.000 0.511 140 W N 2.332 123.630 121.300 -0.004 0.000 2.187 140 W HA 0.502 5.162 4.660 0.000 0.000 0.348 140 W C 0.284 176.683 176.519 -0.201 0.000 1.282 140 W CA 1.400 58.667 57.345 -0.130 0.000 1.271 140 W CB 0.584 29.919 29.460 -0.209 0.000 1.170 140 W HN 0.354 nan 8.180 nan 0.000 0.583 141 S N 5.254 120.148 115.700 -1.344 0.000 2.537 141 S HA 0.318 4.788 4.470 0.000 0.000 0.271 141 S C -2.614 170.570 174.600 -2.360 0.000 1.148 141 S CA -1.067 56.232 58.200 -1.503 0.000 0.868 141 S CB 1.873 64.707 63.200 -0.610 0.000 1.115 141 S HN 0.358 nan 8.310 nan 0.000 0.461 142 P HA 0.350 nan 4.420 nan 0.000 0.263 142 P C 0.307 177.129 177.300 -0.798 0.000 1.175 142 P CA 0.816 63.107 63.100 -1.348 0.000 0.761 142 P CB -0.017 31.203 31.700 -0.800 0.000 0.794 143 G N 0.000 108.486 108.800 -0.523 0.000 5.446 143 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 143 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 143 G CA 0.000 44.908 45.100 -0.320 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925