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_C DATA FIRST_RESID 6 DATA SEQUENCE SAQAIIRELG LEPHPEGGFY HQTFRDKAGG ERGHSTAIYY LLEKGVRSHW DATA SEQUENCE HRVTDAVEVW HYYAGAPIAL HLSQDGREVQ TFTLGPAILE GERPQVIVPA DATA SEQUENCE NCWQSAESLG DFTLVGCTVS PGFAFSSFVX AEPGWSP 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.212 174.600 -0.646 0.000 1.055 6 S CA 0.000 58.046 58.200 -0.257 0.000 1.107 6 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 7 A N 0.402 122.854 122.820 -0.614 0.000 1.930 7 A HA -0.014 4.306 4.320 0.000 0.000 0.217 7 A C 1.995 179.318 177.584 -0.435 0.000 1.175 7 A CA 2.069 53.745 52.037 -0.601 0.000 0.627 7 A CB -1.169 17.653 19.000 -0.297 0.000 0.815 7 A HN 0.727 nan 8.150 nan 0.000 0.443 8 Q N -0.282 119.330 119.800 -0.312 0.000 2.079 8 Q HA 0.045 4.385 4.340 0.000 0.000 0.200 8 Q C 2.265 178.117 176.000 -0.248 0.000 0.974 8 Q CA 1.820 57.465 55.803 -0.263 0.000 0.840 8 Q CB -0.570 28.065 28.738 -0.172 0.000 0.898 8 Q HN 0.646 nan 8.270 nan 0.000 0.430 9 A N -0.155 122.523 122.820 -0.237 0.000 2.014 9 A HA -0.073 4.247 4.320 0.000 0.000 0.218 9 A C 1.993 179.438 177.584 -0.232 0.000 1.163 9 A CA 0.840 52.757 52.037 -0.201 0.000 0.652 9 A CB -0.460 18.441 19.000 -0.165 0.000 0.808 9 A HN 0.339 nan 8.150 nan 0.000 0.449 10 I N -0.513 119.870 120.570 -0.312 0.000 2.286 10 I HA -0.183 3.987 4.170 0.000 0.000 0.245 10 I C 2.173 178.127 176.117 -0.272 0.000 1.104 10 I CA 1.019 62.133 61.300 -0.310 0.000 1.397 10 I CB -0.220 37.538 38.000 -0.404 0.000 1.072 10 I HN 0.263 nan 8.210 nan 0.000 0.417 11 I N 0.486 120.871 120.570 -0.308 0.000 2.286 11 I HA -0.298 3.872 4.170 0.000 0.000 0.248 11 I C 2.711 178.704 176.117 -0.208 0.000 1.115 11 I CA 1.296 62.422 61.300 -0.290 0.000 1.392 11 I CB -0.290 37.428 38.000 -0.470 0.000 1.065 11 I HN 0.192 nan 8.210 nan 0.000 0.418 12 R N 0.871 121.254 120.500 -0.196 0.000 2.075 12 R HA -0.178 4.162 4.340 0.000 0.000 0.226 12 R C 2.207 178.424 176.300 -0.138 0.000 1.114 12 R CA 1.291 57.303 56.100 -0.148 0.000 0.972 12 R CB -0.040 30.181 30.300 -0.131 0.000 0.869 12 R HN 0.144 nan 8.270 nan 0.000 0.437 13 E N 0.430 120.538 120.200 -0.153 0.000 2.072 13 E HA -0.081 4.270 4.350 0.000 0.000 0.191 13 E C 1.422 177.930 176.600 -0.154 0.000 0.985 13 E CA 1.289 57.603 56.400 -0.143 0.000 0.801 13 E CB -0.025 29.585 29.700 -0.150 0.000 0.750 13 E HN 0.421 nan 8.360 nan 0.000 0.452 14 L N -0.630 120.484 121.223 -0.182 0.000 2.591 14 L HA 0.282 4.622 4.340 0.000 0.000 0.228 14 L C 1.091 177.844 176.870 -0.194 0.000 1.133 14 L CA 0.193 54.925 54.840 -0.181 0.000 0.880 14 L CB -0.271 41.648 42.059 -0.233 0.000 1.033 14 L HN 0.356 nan 8.230 nan 0.000 0.450 15 G N 1.312 110.006 108.800 -0.177 0.000 2.323 15 G HA2 -0.267 3.693 3.960 0.000 0.000 0.292 15 G HA3 -0.267 3.693 3.960 0.000 0.000 0.292 15 G C -0.044 174.778 174.900 -0.129 0.000 1.040 15 G CA -0.168 44.826 45.100 -0.176 0.000 0.942 15 G HN 0.101 nan 8.290 nan 0.000 0.506 16 L N -0.444 120.745 121.223 -0.056 0.000 2.439 16 L HA 0.699 5.039 4.340 0.000 0.000 0.269 16 L C 0.507 177.454 176.870 0.129 0.000 1.179 16 L CA -0.128 54.750 54.840 0.064 0.000 0.828 16 L CB 1.231 43.353 42.059 0.105 0.000 1.106 16 L HN 0.399 nan 8.230 nan 0.000 0.467 17 E N 3.548 123.847 120.200 0.165 0.000 2.312 17 E HA 0.509 4.859 4.350 0.000 0.000 0.267 17 E C -2.572 174.220 176.600 0.319 0.000 0.894 17 E CA -2.125 54.397 56.400 0.203 0.000 0.773 17 E CB 1.933 31.649 29.700 0.026 0.000 1.241 17 E HN 0.238 nan 8.360 nan 0.000 0.432 18 P HA -0.038 nan 4.420 nan 0.000 0.265 18 P C -0.790 176.610 177.300 0.166 0.000 1.193 18 P CA 0.250 63.294 63.100 -0.093 0.000 0.765 18 P CB 0.462 32.058 31.700 -0.172 0.000 0.823 19 H N 4.639 123.749 119.070 0.067 0.000 2.463 19 H HA 0.242 4.798 4.556 0.000 0.000 0.332 19 H C -1.678 173.621 175.328 -0.048 0.000 1.127 19 H CA -2.065 54.000 56.048 0.029 0.000 1.238 19 H CB 1.468 31.185 29.762 -0.076 0.000 1.478 19 H HN 0.154 nan 8.280 nan 0.000 0.499 20 P HA -0.169 nan 4.420 nan 0.000 0.216 20 P C 0.857 178.322 177.300 0.274 0.000 1.150 20 P CA 1.581 64.706 63.100 0.041 0.000 0.843 20 P CB 0.138 31.796 31.700 -0.070 0.000 0.787 21 E N -0.719 119.741 120.200 0.434 0.000 2.502 21 E HA 0.229 4.579 4.350 0.000 0.000 0.194 21 E C 0.757 177.298 176.600 -0.098 0.000 1.062 21 E CA 0.351 56.885 56.400 0.222 0.000 0.867 21 E CB -0.412 29.304 29.700 0.028 0.000 0.888 21 E HN 0.113 nan 8.360 nan 0.000 0.510 22 G N -0.339 108.458 108.800 -0.005 0.000 2.541 22 G HA2 0.265 4.225 3.960 0.000 0.000 0.686 22 G HA3 0.265 4.225 3.960 0.000 0.000 0.686 22 G C 0.301 175.208 174.900 0.012 0.000 1.286 22 G CA -0.545 44.492 45.100 -0.105 0.000 0.894 22 G HN 0.954 nan 8.290 nan 0.000 0.575 23 G N -1.510 107.220 108.800 -0.116 0.000 2.750 23 G HA2 0.335 4.295 3.960 0.000 0.000 0.228 23 G HA3 0.335 4.295 3.960 0.000 0.000 0.228 23 G C -0.374 174.376 174.900 -0.250 0.000 1.367 23 G CA 0.333 45.361 45.100 -0.121 0.000 0.871 23 G HN 1.798 nan 8.290 nan 0.000 0.560 24 F N -0.089 119.918 119.950 0.095 0.000 2.577 24 F HA 0.844 5.371 4.527 0.000 0.000 0.318 24 F C 0.451 176.497 175.800 0.411 0.000 1.065 24 F CA -0.011 58.131 58.000 0.236 0.000 0.929 24 F CB 2.156 41.209 39.000 0.089 0.000 1.237 24 F HN 0.927 nan 8.300 nan 0.000 0.468 25 Y N -0.386 120.161 120.300 0.412 0.000 2.764 25 Y HA 0.747 5.297 4.550 0.000 0.000 0.331 25 Y C -2.019 174.091 175.900 0.350 0.000 1.280 25 Y CA -1.295 57.034 58.100 0.382 0.000 1.065 25 Y CB 1.866 40.555 38.460 0.381 0.000 1.319 25 Y HN 0.707 nan 8.280 nan 0.000 0.453 26 H N 0.764 119.762 119.070 -0.119 0.000 3.154 26 H HA 0.233 4.789 4.556 0.000 0.000 0.330 26 H C -1.835 173.476 175.328 -0.029 0.000 1.033 26 H CA -0.577 55.323 56.048 -0.246 0.000 1.393 26 H CB 1.818 31.580 29.762 0.000 0.000 1.951 26 H HN 0.898 nan 8.280 nan 0.000 0.466 27 Q N 3.452 122.874 119.800 -0.629 0.000 2.293 27 Q HA 0.178 4.518 4.340 0.000 0.000 0.263 27 Q C 0.273 175.856 176.000 -0.694 0.000 1.002 27 Q CA 0.610 56.172 55.803 -0.403 0.000 0.910 27 Q CB 0.841 29.483 28.738 -0.161 0.000 1.185 27 Q HN 0.880 nan 8.270 nan 0.000 0.401 28 T N 1.869 116.206 114.554 -0.361 0.000 3.057 28 T HA 0.186 4.536 4.350 0.000 0.000 0.254 28 T C -0.076 174.650 174.700 0.043 0.000 1.094 28 T CA -0.059 61.928 62.100 -0.190 0.000 1.088 28 T CB 0.166 68.879 68.868 -0.258 0.000 0.934 28 T HN 0.446 nan 8.240 nan 0.000 0.497 29 F N 0.674 120.526 119.950 -0.163 0.000 2.708 29 F HA 0.609 5.136 4.527 0.000 0.000 0.309 29 F C -1.656 174.104 175.800 -0.067 0.000 1.120 29 F CA -1.451 56.491 58.000 -0.097 0.000 0.978 29 F CB 1.586 40.533 39.000 -0.089 0.000 1.283 29 F HN -0.002 nan 8.300 nan 0.000 0.439 30 R N 4.343 124.228 120.500 -1.024 0.000 2.531 30 R HA 0.241 4.581 4.340 0.000 0.000 0.293 30 R C -1.669 173.912 176.300 -1.197 0.000 1.124 30 R CA -0.623 54.945 56.100 -0.887 0.000 0.945 30 R CB 1.055 31.125 30.300 -0.382 0.000 1.195 30 R HN 0.724 nan 8.270 nan 0.000 0.433 31 D N 3.223 122.906 120.400 -1.195 0.000 2.493 31 D HA -0.030 4.611 4.640 0.000 0.000 0.240 31 D C 0.564 176.686 176.300 -0.295 0.000 1.142 31 D CA 0.348 54.020 54.000 -0.547 0.000 0.872 31 D CB 1.205 41.959 40.800 -0.077 0.000 1.173 31 D HN 0.432 nan 8.370 nan 0.000 0.467 32 K N 1.990 122.299 120.400 -0.152 0.000 2.211 32 K HA -0.007 4.313 4.320 0.000 0.000 0.203 32 K C 0.539 177.061 176.600 -0.129 0.000 1.050 32 K CA 0.329 56.548 56.287 -0.113 0.000 0.945 32 K CB -0.071 32.403 32.500 -0.043 0.000 0.732 32 K HN 0.434 nan 8.250 nan 0.000 0.451 33 A N -0.175 122.563 122.820 -0.136 0.000 2.293 33 A HA 0.550 4.870 4.320 0.000 0.000 0.302 33 A C 0.790 177.982 177.584 -0.654 0.000 1.119 33 A CA 0.286 52.177 52.037 -0.243 0.000 0.823 33 A CB 0.681 19.639 19.000 -0.070 0.000 1.097 33 A HN 0.360 nan 8.150 nan 0.000 0.491 34 G N -0.249 108.099 108.800 -0.753 0.000 2.141 34 G HA2 0.423 4.383 3.960 0.000 0.000 0.195 34 G HA3 0.423 4.383 3.960 0.000 0.000 0.195 34 G C 1.415 176.133 174.900 -0.303 0.000 1.012 34 G CA 0.508 45.105 45.100 -0.838 0.000 0.696 34 G HN 3.086 nan 8.290 nan 0.000 0.508 35 G N -0.951 107.726 108.800 -0.205 0.000 2.660 35 G HA2 0.103 4.063 3.960 0.000 0.000 0.247 35 G HA3 0.103 4.063 3.960 0.000 0.000 0.247 35 G C 0.568 175.398 174.900 -0.117 0.000 1.328 35 G CA 0.573 45.600 45.100 -0.121 0.000 0.884 35 G HN 0.607 nan 8.290 nan 0.000 0.531 36 E N 0.352 120.501 120.200 -0.085 0.000 2.097 36 E HA -0.211 4.139 4.350 0.000 0.000 0.196 36 E C 2.581 179.126 176.600 -0.092 0.000 1.000 36 E CA 2.001 58.355 56.400 -0.078 0.000 0.804 36 E CB -0.167 29.498 29.700 -0.059 0.000 0.740 36 E HN 0.696 nan 8.360 nan 0.000 0.454 37 R N -0.210 120.233 120.500 -0.095 0.000 2.334 37 R HA 0.308 4.648 4.340 0.000 0.000 0.216 37 R C 0.813 177.039 176.300 -0.124 0.000 0.905 37 R CA 0.556 56.595 56.100 -0.102 0.000 1.064 37 R CB 0.061 30.305 30.300 -0.093 0.000 1.046 37 R HN 0.029 nan 8.270 nan 0.000 0.508 38 G N 1.248 109.956 108.800 -0.153 0.000 2.757 38 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 38 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 38 G C -0.067 174.770 174.900 -0.105 0.000 1.452 38 G CA -0.123 44.858 45.100 -0.198 0.000 0.922 38 G HN 0.362 nan 8.290 nan 0.000 0.588 39 H N 0.228 119.282 119.070 -0.026 0.000 2.390 39 H HA 0.014 4.570 4.556 0.000 0.000 0.298 39 H C 1.938 177.279 175.328 0.021 0.000 1.106 39 H CA 2.288 58.342 56.048 0.009 0.000 1.297 39 H CB -0.104 29.682 29.762 0.040 0.000 1.375 39 H HN 1.337 nan 8.280 nan 0.000 0.509 40 S N -0.991 114.789 115.700 0.134 0.000 2.587 40 S HA 0.476 4.947 4.470 0.000 0.000 0.269 40 S C -0.477 174.138 174.600 0.026 0.000 1.154 40 S CA -0.483 57.784 58.200 0.112 0.000 0.824 40 S CB 2.692 66.008 63.200 0.194 0.000 1.118 40 S HN 0.251 nan 8.310 nan 0.000 0.462 41 T N -0.851 113.735 114.554 0.054 0.000 2.916 41 T HA 0.932 5.282 4.350 0.000 0.000 0.292 41 T C -0.307 174.446 174.700 0.087 0.000 1.055 41 T CA -0.618 61.491 62.100 0.015 0.000 1.009 41 T CB 1.427 70.293 68.868 -0.003 0.000 1.118 41 T HN 1.698 nan 8.240 nan 0.000 0.497 42 A N 1.131 124.003 122.820 0.086 0.000 2.454 42 A HA 0.920 5.240 4.320 0.000 0.000 0.302 42 A C -1.347 176.191 177.584 -0.076 0.000 1.079 42 A CA -0.830 51.217 52.037 0.016 0.000 0.731 42 A CB 1.160 20.185 19.000 0.041 0.000 1.299 42 A HN 0.823 nan 8.150 nan 0.000 0.413 43 I N -0.416 120.083 120.570 -0.118 0.000 3.006 43 I HA 0.394 4.564 4.170 0.000 0.000 0.306 43 I C -1.485 174.624 176.117 -0.012 0.000 1.250 43 I CA -0.138 61.113 61.300 -0.082 0.000 0.996 43 I CB 2.224 40.178 38.000 -0.077 0.000 1.261 43 I HN 0.698 nan 8.210 nan 0.000 0.442 44 Y N 3.177 123.570 120.300 0.155 0.000 2.360 44 Y HA 0.544 5.094 4.550 0.000 0.000 0.337 44 Y C -1.254 174.804 175.900 0.264 0.000 1.039 44 Y CA -0.702 57.525 58.100 0.211 0.000 1.109 44 Y CB 1.806 40.402 38.460 0.227 0.000 1.201 44 Y HN 0.415 nan 8.280 nan 0.000 0.458 45 Y N 4.446 124.864 120.300 0.197 0.000 2.457 45 Y HA 0.580 5.130 4.550 0.000 0.000 0.343 45 Y C -2.138 173.834 175.900 0.121 0.000 0.994 45 Y CA -1.682 56.478 58.100 0.099 0.000 1.031 45 Y CB 1.573 39.945 38.460 -0.147 0.000 1.246 45 Y HN 0.569 nan 8.280 nan 0.000 0.449 46 L N 6.660 127.718 121.223 -0.275 0.000 2.381 46 L HA 0.656 4.996 4.340 0.000 0.000 0.274 46 L C -2.019 174.684 176.870 -0.279 0.000 0.988 46 L CA -0.427 54.296 54.840 -0.195 0.000 0.824 46 L CB 1.509 43.552 42.059 -0.028 0.000 1.263 46 L HN 0.674 nan 8.230 nan 0.000 0.410 47 L N 4.833 125.955 121.223 -0.168 0.000 2.305 47 L HA 0.527 4.867 4.340 0.000 0.000 0.284 47 L C -0.066 176.861 176.870 0.096 0.000 1.013 47 L CA -0.470 54.334 54.840 -0.061 0.000 0.819 47 L CB 1.669 43.703 42.059 -0.043 0.000 1.227 47 L HN 0.638 nan 8.230 nan 0.000 0.417 48 E N 2.523 122.804 120.200 0.134 0.000 2.280 48 E HA 0.193 4.543 4.350 0.000 0.000 0.264 48 E C -0.435 176.242 176.600 0.128 0.000 1.064 48 E CA -0.910 55.585 56.400 0.158 0.000 0.900 48 E CB 1.440 31.236 29.700 0.160 0.000 1.123 48 E HN 0.326 nan 8.360 nan 0.000 0.418 49 K N 0.500 120.975 120.400 0.125 0.000 2.530 49 K HA -0.130 4.190 4.320 0.000 0.000 0.280 49 K C 0.777 177.426 176.600 0.082 0.000 1.004 49 K CA 1.217 57.559 56.287 0.090 0.000 1.071 49 K CB -0.120 32.428 32.500 0.080 0.000 0.876 49 K HN 0.726 nan 8.250 nan 0.000 0.487 50 G N 2.607 111.449 108.800 0.070 0.000 3.329 50 G HA2 -0.325 3.635 3.960 0.000 0.000 0.220 50 G HA3 -0.325 3.635 3.960 0.000 0.000 0.220 50 G C 0.152 175.095 174.900 0.071 0.000 1.358 50 G CA 0.044 45.185 45.100 0.068 0.000 0.856 50 G HN 0.786 nan 8.290 nan 0.000 0.551 51 V N 3.668 123.628 119.914 0.077 0.000 2.486 51 V HA 0.396 4.516 4.120 0.000 0.000 0.290 51 V C 0.945 177.072 176.094 0.054 0.000 0.991 51 V CA 1.196 63.535 62.300 0.065 0.000 1.142 51 V CB 0.368 32.229 31.823 0.064 0.000 0.926 51 V HN 0.625 nan 8.190 nan 0.000 0.472 52 R N 5.733 126.265 120.500 0.053 0.000 2.246 52 R HA 0.422 4.762 4.340 0.000 0.000 0.332 52 R C 0.306 176.615 176.300 0.014 0.000 0.974 52 R CA -0.005 56.125 56.100 0.050 0.000 0.837 52 R CB 0.949 31.287 30.300 0.063 0.000 1.145 52 R HN 0.907 nan 8.270 nan 0.000 0.467 53 S N 4.610 120.327 115.700 0.029 0.000 2.575 53 S HA -0.022 4.448 4.470 0.000 0.000 0.295 53 S C 0.234 174.862 174.600 0.046 0.000 1.267 53 S CA -0.398 57.807 58.200 0.008 0.000 1.074 53 S CB 0.124 63.448 63.200 0.206 0.000 0.829 53 S HN 0.588 nan 8.310 nan 0.000 0.497 54 H N 1.792 120.973 119.070 0.186 0.000 2.895 54 H HA 0.049 4.605 4.556 0.000 0.000 0.371 54 H C 0.141 175.678 175.328 0.350 0.000 1.219 54 H CA -0.417 55.769 56.048 0.231 0.000 1.431 54 H CB 0.086 30.010 29.762 0.270 0.000 1.414 54 H HN 0.752 nan 8.280 nan 0.000 0.617 55 W N 2.295 123.899 121.300 0.507 0.000 2.181 55 W HA 0.141 4.801 4.660 0.000 0.000 0.335 55 W C 1.125 178.014 176.519 0.616 0.000 1.310 55 W CA 0.807 58.459 57.345 0.510 0.000 1.226 55 W CB 0.344 30.063 29.460 0.431 0.000 1.155 55 W HN 0.627 nan 8.180 nan 0.000 0.565 56 H N 0.035 119.552 119.070 0.746 0.000 2.902 56 H HA 0.648 5.205 4.556 0.000 0.000 0.297 56 H C -1.303 174.155 175.328 0.217 0.000 1.406 56 H CA -1.468 54.810 56.048 0.383 0.000 1.134 56 H CB 1.068 30.905 29.762 0.126 0.000 1.833 56 H HN 0.512 nan 8.280 nan 0.000 0.527 57 R N 0.425 120.853 120.500 -0.120 0.000 2.651 57 R HA 0.470 4.810 4.340 0.000 0.000 0.278 57 R C -1.365 174.927 176.300 -0.015 0.000 1.010 57 R CA -1.072 54.884 56.100 -0.240 0.000 0.896 57 R CB 3.227 33.144 30.300 -0.639 0.000 1.211 57 R HN 0.315 nan 8.270 nan 0.000 0.456 58 V N 2.773 122.734 119.914 0.079 0.000 2.304 58 V HA 0.051 4.171 4.120 0.000 0.000 0.269 58 V C 1.592 177.683 176.094 -0.004 0.000 1.036 58 V CA -0.147 62.255 62.300 0.169 0.000 0.840 58 V CB 0.742 32.712 31.823 0.245 0.000 1.036 58 V HN 1.062 nan 8.190 nan 0.000 0.466 59 T N 0.930 115.448 114.554 -0.060 0.000 2.699 59 T HA -0.203 4.147 4.350 0.000 0.000 0.268 59 T C 0.857 175.509 174.700 -0.079 0.000 1.036 59 T CA 1.839 63.875 62.100 -0.107 0.000 1.147 59 T CB -0.196 68.607 68.868 -0.108 0.000 0.862 59 T HN 0.719 nan 8.240 nan 0.000 0.446 60 D N 0.782 121.147 120.400 -0.058 0.000 2.650 60 D HA 0.592 5.232 4.640 0.000 0.000 0.265 60 D C -0.148 176.138 176.300 -0.022 0.000 1.339 60 D CA -0.433 53.541 54.000 -0.043 0.000 0.816 60 D CB 0.034 40.805 40.800 -0.049 0.000 1.091 60 D HN 0.686 nan 8.370 nan 0.000 0.483 61 A N -0.287 122.531 122.820 -0.004 0.000 2.574 61 A HA 0.594 4.914 4.320 0.000 0.000 0.297 61 A C -0.972 176.636 177.584 0.041 0.000 1.062 61 A CA -0.781 51.269 52.037 0.022 0.000 0.686 61 A CB 1.706 20.726 19.000 0.034 0.000 1.285 61 A HN 0.024 nan 8.150 nan 0.000 0.403 62 V N 1.769 121.707 119.914 0.041 0.000 2.530 62 V HA 0.330 4.450 4.120 0.000 0.000 0.282 62 V C 0.464 176.599 176.094 0.068 0.000 1.048 62 V CA 0.112 62.440 62.300 0.046 0.000 0.997 62 V CB 1.164 33.008 31.823 0.035 0.000 0.987 62 V HN 0.909 nan 8.190 nan 0.000 0.477 63 E N 3.954 124.206 120.200 0.087 0.000 2.199 63 E HA 0.595 4.946 4.350 0.000 0.000 0.269 63 E C -1.657 175.014 176.600 0.118 0.000 0.899 63 E CA -0.609 55.848 56.400 0.096 0.000 0.772 63 E CB 2.069 31.841 29.700 0.120 0.000 1.155 63 E HN 0.450 nan 8.360 nan 0.000 0.408 64 V N 4.658 124.612 119.914 0.066 0.000 2.384 64 V HA 0.321 4.441 4.120 0.000 0.000 0.287 64 V C -0.821 175.197 176.094 -0.128 0.000 1.020 64 V CA -0.713 61.588 62.300 0.002 0.000 0.850 64 V CB 0.606 32.417 31.823 -0.020 0.000 0.987 64 V HN 0.669 nan 8.190 nan 0.000 0.436 65 W N 3.110 124.202 121.300 -0.348 0.000 2.381 65 W HA 0.632 5.292 4.660 0.000 0.000 0.329 65 W C 0.006 176.202 176.519 -0.539 0.000 1.157 65 W CA -0.180 56.992 57.345 -0.290 0.000 1.240 65 W CB 0.712 30.080 29.460 -0.155 0.000 1.199 65 W HN 0.566 nan 8.180 nan 0.000 0.579 66 H N 1.299 120.392 119.070 0.039 0.000 2.924 66 H HA 0.161 4.717 4.556 0.000 0.000 0.333 66 H C -1.275 173.930 175.328 -0.205 0.000 0.979 66 H CA -1.051 54.970 56.048 -0.046 0.000 1.326 66 H CB 0.730 30.436 29.762 -0.092 0.000 1.600 66 H HN 0.385 nan 8.280 nan 0.000 0.520 67 Y N 3.378 123.714 120.300 0.060 0.000 2.465 67 Y HA 0.039 4.589 4.550 0.000 0.000 0.331 67 Y C -0.528 175.510 175.900 0.230 0.000 1.102 67 Y CA 0.316 58.465 58.100 0.081 0.000 1.358 67 Y CB 0.279 38.806 38.460 0.112 0.000 1.213 67 Y HN 0.658 nan 8.280 nan 0.000 0.525 68 Y N 3.732 123.650 120.300 -0.636 0.000 2.594 68 Y HA 0.617 5.167 4.550 0.000 0.000 0.283 68 Y C 0.713 176.199 175.900 -0.691 0.000 1.140 68 Y CA 0.016 57.851 58.100 -0.442 0.000 1.261 68 Y CB -0.131 38.243 38.460 -0.144 0.000 1.358 68 Y HN 0.646 nan 8.280 nan 0.000 0.513 69 A N -1.293 121.135 122.820 -0.653 0.000 2.564 69 A HA 0.647 4.967 4.320 0.000 0.000 0.291 69 A C 0.148 177.688 177.584 -0.074 0.000 1.102 69 A CA -0.170 51.702 52.037 -0.275 0.000 0.660 69 A CB 0.490 19.506 19.000 0.025 0.000 1.283 69 A HN 0.862 nan 8.150 nan 0.000 0.430 70 G N -1.167 107.671 108.800 0.063 0.000 2.660 70 G HA2 0.466 4.426 3.960 0.000 0.000 0.215 70 G HA3 0.466 4.426 3.960 0.000 0.000 0.215 70 G C 0.535 175.431 174.900 -0.008 0.000 1.345 70 G CA 0.257 45.228 45.100 -0.215 0.000 0.877 70 G HN 2.506 nan 8.290 nan 0.000 0.549 71 A N 1.500 124.216 122.820 -0.174 0.000 2.386 71 A HA 0.694 5.014 4.320 0.000 0.000 0.246 71 A C -0.897 176.743 177.584 0.093 0.000 1.089 71 A CA 0.243 52.250 52.037 -0.050 0.000 0.790 71 A CB -0.117 18.821 19.000 -0.104 0.000 1.042 71 A HN 0.903 nan 8.150 nan 0.000 0.497 72 P HA 0.346 nan 4.420 nan 0.000 0.274 72 P C -0.648 176.684 177.300 0.052 0.000 1.256 72 P CA -0.019 63.090 63.100 0.016 0.000 0.795 72 P CB 0.762 32.406 31.700 -0.093 0.000 1.038 73 I N -0.087 120.520 120.570 0.061 0.000 2.648 73 I HA 0.443 4.613 4.170 0.000 0.000 0.304 73 I C 0.127 176.203 176.117 -0.068 0.000 1.009 73 I CA -1.134 60.180 61.300 0.023 0.000 1.114 73 I CB 1.898 39.942 38.000 0.074 0.000 1.293 73 I HN 0.319 nan 8.210 nan 0.000 0.449 74 A N 6.350 129.093 122.820 -0.128 0.000 2.256 74 A HA 0.574 4.894 4.320 0.000 0.000 0.317 74 A C -1.051 176.229 177.584 -0.508 0.000 1.318 74 A CA -0.350 51.531 52.037 -0.259 0.000 0.894 74 A CB 0.529 19.424 19.000 -0.175 0.000 1.165 74 A HN 0.487 nan 8.150 nan 0.000 0.525 75 L N 4.261 125.190 121.223 -0.490 0.000 2.287 75 L HA 0.463 4.803 4.340 0.000 0.000 0.287 75 L C -0.792 175.800 176.870 -0.463 0.000 1.022 75 L CA -0.142 54.365 54.840 -0.554 0.000 0.814 75 L CB 0.632 42.360 42.059 -0.551 0.000 1.217 75 L HN 0.650 nan 8.230 nan 0.000 0.420 76 H N 6.727 125.716 119.070 -0.134 0.000 2.541 76 H HA 0.473 5.029 4.556 0.000 0.000 0.316 76 H C -0.896 174.532 175.328 0.167 0.000 1.043 76 H CA -0.694 55.370 56.048 0.027 0.000 1.232 76 H CB 1.374 31.093 29.762 -0.071 0.000 1.406 76 H HN 0.354 nan 8.280 nan 0.000 0.469 77 L N 1.803 123.275 121.223 0.415 0.000 2.342 77 L HA 0.395 4.735 4.340 0.000 0.000 0.271 77 L C 0.497 177.621 176.870 0.424 0.000 1.008 77 L CA -0.415 54.669 54.840 0.407 0.000 0.818 77 L CB 1.846 44.057 42.059 0.252 0.000 1.296 77 L HN 0.513 nan 8.230 nan 0.000 0.427 78 S N 1.023 116.971 115.700 0.414 0.000 2.511 78 S HA 0.198 4.668 4.470 0.000 0.000 0.233 78 S C 0.377 175.183 174.600 0.343 0.000 1.104 78 S CA -0.368 58.010 58.200 0.296 0.000 1.129 78 S CB 0.962 64.245 63.200 0.139 0.000 1.159 78 S HN 0.652 nan 8.310 nan 0.000 0.451 79 Q N 3.149 123.086 119.800 0.229 0.000 2.123 79 Q HA -0.037 4.303 4.340 0.000 0.000 0.199 79 Q C 1.023 177.134 176.000 0.186 0.000 0.966 79 Q CA 2.664 58.570 55.803 0.172 0.000 0.845 79 Q CB -0.007 28.797 28.738 0.109 0.000 0.907 79 Q HN 0.842 nan 8.270 nan 0.000 0.439 80 D N -2.557 117.951 120.400 0.180 0.000 2.349 80 D HA 0.203 4.843 4.640 0.000 0.000 0.214 80 D C 1.068 177.503 176.300 0.224 0.000 1.063 80 D CA 0.620 54.718 54.000 0.164 0.000 0.847 80 D CB -0.008 40.851 40.800 0.098 0.000 0.933 80 D HN 0.339 nan 8.370 nan 0.000 0.513 81 G N 0.443 109.423 108.800 0.300 0.000 2.184 81 G HA2 -0.419 3.541 3.960 0.000 0.000 0.264 81 G HA3 -0.419 3.541 3.960 0.000 0.000 0.264 81 G C 1.235 176.124 174.900 -0.019 0.000 0.975 81 G CA 0.708 45.949 45.100 0.235 0.000 0.642 81 G HN 0.491 nan 8.290 nan 0.000 0.536 82 R N 0.626 121.117 120.500 -0.014 0.000 2.076 82 R HA 0.370 4.710 4.340 0.000 0.000 0.203 82 R C 0.986 177.221 176.300 -0.108 0.000 1.229 82 R CA 1.208 57.260 56.100 -0.080 0.000 1.094 82 R CB -0.239 30.045 30.300 -0.027 0.000 0.991 82 R HN 0.434 nan 8.270 nan 0.000 0.471 83 E N 0.246 120.420 120.200 -0.044 0.000 2.266 83 E HA 0.357 4.708 4.350 0.000 0.000 0.277 83 E C -1.431 175.166 176.600 -0.005 0.000 1.018 83 E CA -0.610 55.769 56.400 -0.034 0.000 0.840 83 E CB 1.692 31.388 29.700 -0.006 0.000 1.082 83 E HN 0.067 nan 8.360 nan 0.000 0.395 84 V N 3.444 123.359 119.914 0.001 0.000 2.815 84 V HA 0.412 4.532 4.120 0.000 0.000 0.314 84 V C -1.360 174.795 176.094 0.100 0.000 1.064 84 V CA -0.390 61.960 62.300 0.083 0.000 0.952 84 V CB 1.959 33.840 31.823 0.096 0.000 1.020 84 V HN 0.796 nan 8.190 nan 0.000 0.439 85 Q N 2.581 122.484 119.800 0.172 0.000 2.356 85 Q HA 0.559 4.899 4.340 0.000 0.000 0.270 85 Q C -1.243 174.829 176.000 0.119 0.000 1.058 85 Q CA -0.543 55.301 55.803 0.068 0.000 0.802 85 Q CB 2.520 31.288 28.738 0.048 0.000 1.303 85 Q HN 0.787 nan 8.270 nan 0.000 0.444 86 T N 2.466 116.978 114.554 -0.071 0.000 2.823 86 T HA 0.634 4.984 4.350 0.000 0.000 0.279 86 T C -1.103 173.435 174.700 -0.270 0.000 0.998 86 T CA -0.336 61.759 62.100 -0.008 0.000 0.994 86 T CB 0.365 69.282 68.868 0.083 0.000 0.960 86 T HN 0.231 nan 8.240 nan 0.000 0.448 87 F N 0.960 120.830 119.950 -0.133 0.000 2.520 87 F HA 0.424 4.951 4.527 0.000 0.000 0.322 87 F C 0.760 176.466 175.800 -0.157 0.000 1.103 87 F CA -1.049 56.878 58.000 -0.123 0.000 0.926 87 F CB 1.657 40.583 39.000 -0.125 0.000 1.154 87 F HN 0.304 nan 8.300 nan 0.000 0.453 88 T N 4.297 118.881 114.554 0.050 0.000 2.747 88 T HA 0.281 4.631 4.350 0.000 0.000 0.301 88 T C -0.443 174.253 174.700 -0.006 0.000 0.952 88 T CA -0.267 61.824 62.100 -0.015 0.000 0.983 88 T CB 0.244 69.090 68.868 -0.036 0.000 0.930 88 T HN 0.386 nan 8.240 nan 0.000 0.494 89 L N 4.955 126.166 121.223 -0.020 0.000 2.385 89 L HA 0.640 4.980 4.340 0.000 0.000 0.285 89 L C 0.377 177.234 176.870 -0.021 0.000 1.125 89 L CA 0.536 55.384 54.840 0.014 0.000 0.890 89 L CB -0.671 41.416 42.059 0.047 0.000 1.251 89 L HN 0.725 nan 8.230 nan 0.000 0.445 90 G N 4.337 113.050 108.800 -0.146 0.000 2.645 90 G HA2 0.482 4.442 3.960 0.000 0.000 0.292 90 G HA3 0.482 4.442 3.960 0.000 0.000 0.292 90 G C -2.849 171.757 174.900 -0.490 0.000 1.415 90 G CA -0.419 44.380 45.100 -0.502 0.000 0.785 90 G HN 0.262 nan 8.290 nan 0.000 0.483 91 P HA 0.204 nan 4.420 nan 0.000 0.261 91 P C 0.720 177.935 177.300 -0.142 0.000 1.268 91 P CA 0.384 63.313 63.100 -0.284 0.000 0.833 91 P CB 0.805 32.372 31.700 -0.221 0.000 1.231 92 A N 1.186 123.914 122.820 -0.154 0.000 3.051 92 A HA 0.136 4.457 4.320 0.000 0.000 0.257 92 A C 1.579 179.132 177.584 -0.053 0.000 1.785 92 A CA -0.204 51.782 52.037 -0.085 0.000 1.420 92 A CB -1.289 17.661 19.000 -0.084 0.000 1.063 92 A HN -0.075 nan 8.150 nan 0.000 0.630 93 I N 0.125 120.674 120.570 -0.034 0.000 2.145 93 I HA -0.300 3.871 4.170 0.000 0.000 0.244 93 I C 2.097 178.208 176.117 -0.010 0.000 1.075 93 I CA 1.720 63.012 61.300 -0.013 0.000 1.332 93 I CB -1.134 36.868 38.000 0.004 0.000 1.033 93 I HN 0.572 nan 8.210 nan 0.000 0.410 94 L N 0.074 121.291 121.223 -0.010 0.000 2.633 94 L HA -0.115 4.225 4.340 0.000 0.000 0.235 94 L C 0.520 177.382 176.870 -0.012 0.000 1.163 94 L CA 0.657 55.492 54.840 -0.008 0.000 0.859 94 L CB -0.513 41.542 42.059 -0.006 0.000 0.973 94 L HN 0.207 nan 8.230 nan 0.000 0.451 95 E N -0.349 119.840 120.200 -0.019 0.000 3.306 95 E HA 0.272 4.622 4.350 0.000 0.000 0.197 95 E C 0.916 177.502 176.600 -0.023 0.000 0.980 95 E CA 0.328 56.715 56.400 -0.022 0.000 1.259 95 E CB 0.834 30.518 29.700 -0.027 0.000 1.112 95 E HN 0.201 nan 8.360 nan 0.000 0.458 96 G N 0.640 109.430 108.800 -0.017 0.000 2.148 96 G HA2 -0.353 3.608 3.960 0.000 0.000 0.254 96 G HA3 -0.353 3.608 3.960 0.000 0.000 0.254 96 G C 0.174 175.067 174.900 -0.012 0.000 0.981 96 G CA 0.334 45.426 45.100 -0.014 0.000 0.670 96 G HN 0.341 nan 8.290 nan 0.000 0.528 97 E N 0.062 120.249 120.200 -0.022 0.000 2.277 97 E HA 0.621 4.971 4.350 0.000 0.000 0.274 97 E C 0.267 176.858 176.600 -0.014 0.000 1.022 97 E CA -0.843 55.538 56.400 -0.031 0.000 0.853 97 E CB 0.548 30.204 29.700 -0.074 0.000 1.086 97 E HN 0.162 nan 8.360 nan 0.000 0.397 98 R N 2.988 123.489 120.500 0.002 0.000 2.628 98 R HA 0.255 4.595 4.340 0.000 0.000 0.288 98 R C -2.194 174.121 176.300 0.025 0.000 0.980 98 R CA -1.909 54.204 56.100 0.022 0.000 0.891 98 R CB 1.539 31.868 30.300 0.048 0.000 1.188 98 R HN 0.421 nan 8.270 nan 0.000 0.450 99 P HA 0.053 nan 4.420 nan 0.000 0.261 99 P C -0.341 177.044 177.300 0.142 0.000 1.268 99 P CA 0.365 63.551 63.100 0.143 0.000 0.833 99 P CB 1.150 32.969 31.700 0.198 0.000 1.231 100 Q N 0.357 120.195 119.800 0.064 0.000 2.285 100 Q HA 0.539 4.879 4.340 0.000 0.000 0.269 100 Q C -2.069 173.901 176.000 -0.050 0.000 1.030 100 Q CA -0.740 55.057 55.803 -0.010 0.000 0.788 100 Q CB 3.038 31.789 28.738 0.021 0.000 1.266 100 Q HN -0.145 nan 8.270 nan 0.000 0.438 101 V N 5.573 125.425 119.914 -0.103 0.000 2.612 101 V HA 0.507 4.627 4.120 0.000 0.000 0.301 101 V C -1.437 174.556 176.094 -0.168 0.000 1.059 101 V CA -0.589 61.600 62.300 -0.185 0.000 0.886 101 V CB 1.689 33.330 31.823 -0.303 0.000 1.007 101 V HN 0.787 nan 8.190 nan 0.000 0.426 102 I N 6.950 127.419 120.570 -0.168 0.000 2.371 102 I HA 0.391 4.561 4.170 0.000 0.000 0.290 102 I C 0.017 176.055 176.117 -0.132 0.000 1.028 102 I CA -0.066 61.176 61.300 -0.098 0.000 1.345 102 I CB 1.628 39.593 38.000 -0.057 0.000 1.407 102 I HN 0.394 nan 8.210 nan 0.000 0.501 103 V N 9.239 129.128 119.914 -0.042 0.000 2.328 103 V HA 0.320 4.440 4.120 0.000 0.000 0.278 103 V C -2.045 174.052 176.094 0.005 0.000 1.021 103 V CA -1.773 60.504 62.300 -0.038 0.000 0.838 103 V CB 1.005 32.851 31.823 0.039 0.000 0.999 103 V HN 0.582 nan 8.190 nan 0.000 0.447 104 P HA 0.106 nan 4.420 nan 0.000 0.269 104 P C -0.085 177.219 177.300 0.006 0.000 1.217 104 P CA 0.038 63.141 63.100 0.005 0.000 0.783 104 P CB 0.491 32.196 31.700 0.009 0.000 0.898 105 A N 2.398 125.219 122.820 0.002 0.000 2.531 105 A HA 0.011 4.331 4.320 0.000 0.000 0.236 105 A C 1.228 178.785 177.584 -0.045 0.000 1.062 105 A CA 0.556 52.587 52.037 -0.011 0.000 0.760 105 A CB -1.191 17.802 19.000 -0.011 0.000 0.995 105 A HN 0.871 nan 8.150 nan 0.000 0.501 106 N N -0.886 117.765 118.700 -0.081 0.000 2.815 106 N HA -0.212 4.528 4.740 0.000 0.000 0.247 106 N C 0.085 175.452 175.510 -0.238 0.000 1.030 106 N CA 0.762 53.706 53.050 -0.177 0.000 0.881 106 N CB -1.207 37.184 38.487 -0.159 0.000 1.134 106 N HN 0.847 nan 8.380 nan 0.000 0.582 107 C N 1.326 120.554 119.300 -0.120 0.000 2.514 107 C HA 0.318 4.778 4.460 0.000 0.000 0.392 107 C C 0.616 175.599 174.990 -0.012 0.000 1.294 107 C CA -0.657 58.333 59.018 -0.046 0.000 1.957 107 C CB -0.831 26.933 27.740 0.041 0.000 2.541 107 C HN 0.327 nan 8.230 nan 0.000 0.569 108 W N 5.051 126.440 121.300 0.149 0.000 2.251 108 W HA 0.377 5.037 4.660 0.000 0.000 0.327 108 W C 0.534 177.283 176.519 0.383 0.000 1.361 108 W CA 0.143 57.652 57.345 0.275 0.000 1.234 108 W CB 0.380 30.037 29.460 0.328 0.000 1.212 108 W HN 0.666 nan 8.180 nan 0.000 0.557 109 Q N 1.770 121.859 119.800 0.482 0.000 2.389 109 Q HA 0.781 5.122 4.340 0.000 0.000 0.277 109 Q C -0.961 174.964 176.000 -0.125 0.000 1.082 109 Q CA -1.192 54.687 55.803 0.126 0.000 0.810 109 Q CB 2.294 30.995 28.738 -0.063 0.000 1.374 109 Q HN 0.340 nan 8.270 nan 0.000 0.422 110 S N -0.041 115.439 115.700 -0.367 0.000 2.535 110 S HA 0.908 5.378 4.470 0.000 0.000 0.272 110 S C -1.277 173.164 174.600 -0.265 0.000 1.149 110 S CA -0.341 57.618 58.200 -0.401 0.000 0.888 110 S CB 1.563 64.022 63.200 -1.235 0.000 1.110 110 S HN 1.123 nan 8.310 nan 0.000 0.463 111 A N 1.730 124.500 122.820 -0.084 0.000 2.532 111 A HA 0.999 5.319 4.320 0.000 0.000 0.290 111 A C -1.216 176.377 177.584 0.015 0.000 1.143 111 A CA -0.956 51.011 52.037 -0.116 0.000 0.728 111 A CB 1.548 20.432 19.000 -0.193 0.000 1.317 111 A HN 1.070 nan 8.150 nan 0.000 0.414 112 E N 0.082 120.280 120.200 -0.005 0.000 2.354 112 E HA 0.476 4.826 4.350 0.000 0.000 0.283 112 E C -0.976 175.645 176.600 0.035 0.000 0.938 112 E CA -0.690 55.738 56.400 0.046 0.000 0.777 112 E CB 1.632 31.378 29.700 0.076 0.000 1.222 112 E HN 0.471 nan 8.360 nan 0.000 0.423 113 S N 2.207 117.940 115.700 0.055 0.000 2.549 113 S HA 0.121 4.591 4.470 0.000 0.000 0.279 113 S C 0.591 175.210 174.600 0.032 0.000 1.321 113 S CA -0.573 57.658 58.200 0.051 0.000 1.054 113 S CB 0.275 63.516 63.200 0.068 0.000 0.899 113 S HN 0.520 nan 8.310 nan 0.000 0.497 114 L N 5.081 126.313 121.223 0.015 0.000 2.653 114 L HA 0.363 4.703 4.340 0.000 0.000 0.232 114 L C 1.137 178.001 176.870 -0.009 0.000 1.169 114 L CA 0.498 55.341 54.840 0.004 0.000 0.951 114 L CB -1.141 40.914 42.059 -0.007 0.000 1.181 114 L HN 0.857 nan 8.230 nan 0.000 0.460 115 G N -1.402 107.389 108.800 -0.015 0.000 2.871 115 G HA2 0.243 4.203 3.960 0.000 0.000 0.282 115 G HA3 0.243 4.203 3.960 0.000 0.000 0.282 115 G C -0.147 174.736 174.900 -0.027 0.000 1.212 115 G CA -0.204 44.870 45.100 -0.043 0.000 0.812 115 G HN 0.018 nan 8.290 nan 0.000 0.547 116 D N -0.605 119.753 120.400 -0.070 0.000 2.117 116 D HA 0.158 4.798 4.640 0.000 0.000 0.197 116 D C 0.632 177.024 176.300 0.154 0.000 0.987 116 D CA 2.212 56.232 54.000 0.032 0.000 0.829 116 D CB -0.087 40.740 40.800 0.045 0.000 0.961 116 D HN 0.362 nan 8.370 nan 0.000 0.460 117 F N -3.795 116.170 119.950 0.025 0.000 2.799 117 F HA 0.552 5.079 4.527 0.000 0.000 0.316 117 F C -1.598 174.223 175.800 0.035 0.000 1.155 117 F CA -1.114 56.897 58.000 0.018 0.000 0.916 117 F CB 1.156 40.151 39.000 -0.008 0.000 1.294 117 F HN -0.421 nan 8.300 nan 0.000 0.447 118 T N 3.688 118.430 114.554 0.313 0.000 2.971 118 T HA 0.475 4.826 4.350 0.000 0.000 0.304 118 T C -1.858 172.972 174.700 0.217 0.000 1.038 118 T CA -0.538 61.696 62.100 0.223 0.000 1.007 118 T CB 1.733 70.701 68.868 0.166 0.000 1.055 118 T HN 0.845 nan 8.240 nan 0.000 0.451 119 L N 5.607 126.933 121.223 0.172 0.000 2.296 119 L HA 0.845 5.185 4.340 0.000 0.000 0.286 119 L C -0.394 176.485 176.870 0.016 0.000 1.023 119 L CA -0.527 54.373 54.840 0.100 0.000 0.812 119 L CB 0.843 42.963 42.059 0.101 0.000 1.223 119 L HN 0.662 nan 8.230 nan 0.000 0.421 120 V N 2.165 122.075 119.914 -0.006 0.000 3.156 120 V HA 1.013 5.133 4.120 0.000 0.000 0.311 120 V C -0.176 175.674 176.094 -0.407 0.000 1.208 120 V CA -0.472 61.658 62.300 -0.282 0.000 1.063 120 V CB 1.590 33.412 31.823 -0.003 0.000 1.098 120 V HN 0.791 nan 8.190 nan 0.000 0.452 121 G N -1.463 106.906 108.800 -0.718 0.000 2.519 121 G HA2 0.637 4.597 3.960 0.000 0.000 0.307 121 G HA3 0.637 4.597 3.960 0.000 0.000 0.307 121 G C -1.350 173.474 174.900 -0.126 0.000 1.266 121 G CA -0.599 44.319 45.100 -0.303 0.000 0.970 121 G HN 1.051 nan 8.290 nan 0.000 0.481 122 C N 1.208 120.423 119.300 -0.140 0.000 2.446 122 C HA 0.768 5.228 4.460 0.000 0.000 0.329 122 C C 0.119 175.048 174.990 -0.103 0.000 1.166 122 C CA -0.764 58.104 59.018 -0.251 0.000 1.341 122 C CB 0.762 28.141 27.740 -0.601 0.000 1.970 122 C HN 0.956 nan 8.230 nan 0.000 0.452 123 T N 0.557 115.134 114.554 0.038 0.000 2.823 123 T HA 0.818 5.168 4.350 0.000 0.000 0.279 123 T C -0.780 173.950 174.700 0.051 0.000 0.998 123 T CA -0.557 61.587 62.100 0.074 0.000 0.994 123 T CB 1.393 70.365 68.868 0.173 0.000 0.960 123 T HN 0.415 nan 8.240 nan 0.000 0.448 124 V N 2.111 122.059 119.914 0.056 0.000 2.638 124 V HA 0.804 4.924 4.120 0.000 0.000 0.306 124 V C -0.399 175.745 176.094 0.083 0.000 1.052 124 V CA -0.739 61.606 62.300 0.075 0.000 0.885 124 V CB 1.984 33.875 31.823 0.113 0.000 0.999 124 V HN 1.100 nan 8.190 nan 0.000 0.424 125 S N 6.039 121.785 115.700 0.076 0.000 2.668 125 S HA 0.644 5.114 4.470 0.000 0.000 0.277 125 S C -2.732 171.901 174.600 0.055 0.000 1.170 125 S CA -0.977 57.267 58.200 0.073 0.000 0.994 125 S CB 2.055 65.303 63.200 0.079 0.000 1.051 125 S HN 0.630 nan 8.310 nan 0.000 0.484 126 P HA 0.202 nan 4.420 nan 0.000 0.271 126 P C 0.646 177.965 177.300 0.032 0.000 1.233 126 P CA -0.055 63.075 63.100 0.048 0.000 0.789 126 P CB -0.070 31.646 31.700 0.027 0.000 0.951 127 G N 0.960 109.768 108.800 0.014 0.000 2.257 127 G HA2 -0.041 3.919 3.960 0.000 0.000 0.235 127 G HA3 -0.041 3.919 3.960 0.000 0.000 0.235 127 G C -0.297 174.601 174.900 -0.003 0.000 1.225 127 G CA -0.355 44.745 45.100 -0.001 0.000 0.878 127 G HN 0.476 nan 8.290 nan 0.000 0.505 128 F N 2.536 122.417 119.950 -0.115 0.000 2.518 128 F HA 0.451 4.978 4.527 0.000 0.000 0.359 128 F C 0.416 176.103 175.800 -0.189 0.000 1.118 128 F CA 0.223 58.128 58.000 -0.160 0.000 1.287 128 F CB 0.745 39.607 39.000 -0.229 0.000 1.132 128 F HN 0.668 nan 8.300 nan 0.000 0.587 129 A N 5.983 128.099 122.820 -1.175 0.000 2.427 129 A HA 0.457 4.777 4.320 0.000 0.000 0.298 129 A C -0.395 176.570 177.584 -1.032 0.000 1.036 129 A CA -0.668 50.908 52.037 -0.769 0.000 0.701 129 A CB 0.318 19.106 19.000 -0.353 0.000 1.250 129 A HN 0.839 nan 8.150 nan 0.000 0.412 130 F N 1.530 121.192 119.950 -0.479 0.000 2.451 130 F HA -0.130 4.397 4.527 0.000 0.000 0.299 130 F C 2.548 178.292 175.800 -0.094 0.000 1.101 130 F CA 1.806 59.671 58.000 -0.225 0.000 1.436 130 F CB 0.345 39.310 39.000 -0.059 0.000 1.074 130 F HN 0.627 nan 8.300 nan 0.000 0.553 131 S N -2.400 113.304 115.700 0.007 0.000 2.607 131 S HA 0.003 4.473 4.470 0.000 0.000 0.224 131 S C 1.066 175.644 174.600 -0.037 0.000 0.969 131 S CA 0.557 58.761 58.200 0.007 0.000 0.927 131 S CB -0.145 63.042 63.200 -0.020 0.000 0.772 131 S HN 0.110 nan 8.310 nan 0.000 0.533 132 S N 0.431 116.070 115.700 -0.101 0.000 2.941 132 S HA 0.416 4.886 4.470 0.000 0.000 0.251 132 S C -0.887 173.695 174.600 -0.030 0.000 1.029 132 S CA -0.694 57.442 58.200 -0.106 0.000 1.062 132 S CB 0.034 63.125 63.200 -0.182 0.000 0.977 132 S HN 0.577 nan 8.310 nan 0.000 0.552 133 F N 2.200 122.088 119.950 -0.103 0.000 2.467 133 F HA 0.736 5.263 4.527 0.000 0.000 0.336 133 F C -0.458 175.411 175.800 0.115 0.000 1.123 133 F CA -0.508 57.526 58.000 0.056 0.000 0.964 133 F CB 0.884 40.011 39.000 0.210 0.000 1.136 133 F HN -0.096 nan 8.300 nan 0.000 0.447 137 E N 1.949 122.123 120.200 -0.043 0.000 2.366 137 E HA 0.487 4.837 4.350 0.000 0.000 0.266 137 E C -2.298 174.353 176.600 0.084 0.000 1.051 137 E CA -1.473 54.935 56.400 0.013 0.000 0.884 137 E CB 0.035 29.729 29.700 -0.011 0.000 1.006 137 E HN 0.477 nan 8.360 nan 0.000 0.417 138 P HA 0.020 nan 4.420 nan 0.000 0.267 138 P C 0.503 177.860 177.300 0.096 0.000 1.200 138 P CA 0.481 63.608 63.100 0.045 0.000 0.772 138 P CB 0.607 32.294 31.700 -0.022 0.000 0.855 139 G N 0.556 109.427 108.800 0.118 0.000 2.143 139 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 139 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 139 G C -0.349 174.610 174.900 0.099 0.000 0.991 139 G CA -0.004 45.151 45.100 0.091 0.000 0.689 139 G HN 0.605 nan 8.290 nan 0.000 0.522 140 W N 0.954 122.223 121.300 -0.052 0.000 2.436 140 W HA 0.739 5.399 4.660 0.000 0.000 0.347 140 W C 0.263 176.613 176.519 -0.281 0.000 1.136 140 W CA 0.376 57.616 57.345 -0.176 0.000 1.286 140 W CB 1.690 31.003 29.460 -0.245 0.000 1.253 140 W HN 0.340 nan 8.180 nan 0.000 0.617 141 S N 2.514 117.167 115.700 -1.745 0.000 2.636 141 S HA 0.475 4.946 4.470 0.000 0.000 0.268 141 S C -2.777 170.521 174.600 -2.170 0.000 1.159 141 S CA -0.920 56.209 58.200 -1.785 0.000 0.815 141 S CB 1.525 64.246 63.200 -0.798 0.000 1.130 141 S HN 0.265 nan 8.310 nan 0.000 0.471 142 P HA 0.000 nan 4.420 nan 0.000 0.216 142 P CA 0.000 62.443 63.100 -1.095 0.000 0.800 142 P CB 0.000 31.349 31.700 -0.586 0.000 0.726