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 2xgx_1_A DATA FIRST_RESID 6 DATA SEQUENCE NSLLTMFREL XXXXXPLQIE QFERGKTIFF PGDPAERVYL LVKGAVKLSR DATA SEQUENCE VYESGEEITV ALLRENSVFG VLSLLTGQRS DRFYHAVAFT PVQLFSVPIE DATA SEQUENCE FMQKALIERP ELANVMLQGL SSRILQTEMM IETLAHRDMG SRLVSFLLIL DATA SEQUENCE CRDFGIPSPD GITIDLKLSH QAIAEAIGST RVTVTRLLGD LRESKLIAIH DATA SEQUENCE KKRITVFNPV ALSQQFS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.537 175.510 0.045 0.000 1.280 6 N CA 0.000 53.073 53.050 0.038 0.000 0.885 6 N CB 0.000 38.505 38.487 0.031 0.000 1.341 7 S N 0.154 115.885 115.700 0.051 0.000 2.651 7 S HA 0.361 4.922 4.470 0.151 0.000 0.259 7 S C 1.881 176.526 174.600 0.075 0.000 1.073 7 S CA -0.099 58.133 58.200 0.052 0.000 1.090 7 S CB 0.367 63.589 63.200 0.036 0.000 1.042 7 S HN 0.232 nan 8.310 nan 0.000 0.581 8 L N 1.427 122.710 121.223 0.100 0.000 2.034 8 L HA -0.148 4.283 4.340 0.151 0.000 0.217 8 L C 2.579 179.568 176.870 0.199 0.000 1.077 8 L CA 1.359 56.303 54.840 0.174 0.000 0.769 8 L CB -0.631 41.521 42.059 0.156 0.000 0.890 8 L HN 0.332 nan 8.230 nan 0.000 0.435 9 L N -0.130 121.174 121.223 0.135 0.000 1.978 9 L HA -0.282 4.149 4.340 0.151 0.000 0.218 9 L C 2.669 179.587 176.870 0.080 0.000 1.075 9 L CA 2.725 57.646 54.840 0.136 0.000 0.767 9 L CB -1.534 40.602 42.059 0.129 0.000 0.890 9 L HN 0.390 nan 8.230 nan 0.000 0.434 10 T N -0.664 113.926 114.554 0.060 0.000 2.684 10 T HA -0.298 4.143 4.350 0.151 0.000 0.267 10 T C 2.205 176.900 174.700 -0.008 0.000 1.036 10 T CA 2.872 64.984 62.100 0.021 0.000 1.148 10 T CB -0.675 68.205 68.868 0.020 0.000 0.863 10 T HN 0.438 nan 8.240 nan 0.000 0.436 11 M N 1.118 120.730 119.600 0.019 0.000 2.180 11 M HA 0.042 4.613 4.480 0.151 0.000 0.260 11 M C 2.354 178.596 176.300 -0.096 0.000 1.071 11 M CA 2.052 57.334 55.300 -0.029 0.000 1.096 11 M CB -2.301 30.305 32.600 0.009 0.000 1.276 11 M HN 0.337 nan 8.290 nan 0.000 0.426 12 F N -0.240 119.602 119.950 -0.180 0.000 2.202 12 F HA -0.153 4.521 4.527 0.244 0.000 0.301 12 F C 2.610 178.070 175.800 -0.566 0.000 1.082 12 F CA 2.110 59.927 58.000 -0.305 0.000 1.313 12 F CB -0.307 38.524 39.000 -0.282 0.000 1.024 12 F HN 0.346 nan 8.300 nan 0.000 0.495 13 R N 0.205 120.450 120.500 -0.424 0.000 2.237 13 R HA -0.101 4.329 4.340 0.151 0.000 0.219 13 R C 0.745 176.920 176.300 -0.208 0.000 1.080 13 R CA 0.505 56.315 56.100 -0.483 0.000 0.995 13 R CB -0.035 30.130 30.300 -0.225 0.000 0.875 13 R HN 0.195 nan 8.270 nan 0.000 0.462 14 E N -0.292 119.815 120.200 -0.156 0.000 3.136 14 E HA 0.264 4.705 4.350 0.151 0.000 0.271 14 E C 0.320 176.880 176.600 -0.065 0.000 1.454 14 E CA 0.116 56.459 56.400 -0.095 0.000 1.194 14 E CB 0.314 29.949 29.700 -0.107 0.000 1.175 14 E HN 0.062 nan 8.360 nan 0.000 0.726 22 L N 1.855 123.141 121.223 0.105 0.000 2.456 22 L HA 0.281 4.712 4.340 0.151 0.000 0.272 22 L C 0.770 177.828 176.870 0.313 0.000 1.189 22 L CA 0.865 55.817 54.840 0.187 0.000 0.846 22 L CB 0.586 42.747 42.059 0.170 0.000 1.111 22 L HN 0.413 nan 8.230 nan 0.000 0.475 23 Q N 1.743 121.708 119.800 0.274 0.000 2.214 23 Q HA 0.467 4.898 4.340 0.151 0.000 0.251 23 Q C -0.657 175.452 176.000 0.182 0.000 0.936 23 Q CA -0.378 55.550 55.803 0.210 0.000 0.894 23 Q CB 1.504 30.303 28.738 0.102 0.000 1.252 23 Q HN 0.517 nan 8.270 nan 0.000 0.448 24 I N 1.413 121.981 120.570 -0.003 0.000 2.945 24 I HA 0.095 4.356 4.170 0.151 0.000 0.292 24 I C -0.358 175.687 176.117 -0.121 0.000 1.093 24 I CA 0.444 61.578 61.300 -0.277 0.000 1.336 24 I CB 0.693 38.515 38.000 -0.297 0.000 1.435 24 I HN 0.604 nan 8.210 nan 0.000 0.593 25 E N 4.546 124.679 120.200 -0.113 0.000 2.234 25 E HA 0.325 4.766 4.350 0.151 0.000 0.266 25 E C -1.373 175.191 176.600 -0.060 0.000 0.877 25 E CA -0.929 55.430 56.400 -0.068 0.000 0.758 25 E CB 1.452 31.179 29.700 0.044 0.000 1.170 25 E HN 0.347 nan 8.360 nan 0.000 0.415 26 Q N 2.059 121.764 119.800 -0.157 0.000 2.235 26 Q HA 0.435 4.866 4.340 0.151 0.000 0.250 26 Q C -0.789 175.064 176.000 -0.246 0.000 0.909 26 Q CA -0.068 55.672 55.803 -0.104 0.000 0.910 26 Q CB 1.031 29.711 28.738 -0.097 0.000 1.223 26 Q HN 0.441 nan 8.270 nan 0.000 0.432 27 F N 0.569 120.498 119.950 -0.036 0.000 2.536 27 F HA 0.238 4.846 4.527 0.136 0.000 0.322 27 F C 0.511 176.281 175.800 -0.050 0.000 1.144 27 F CA -0.781 57.195 58.000 -0.039 0.000 0.924 27 F CB 1.713 40.683 39.000 -0.050 0.000 1.181 27 F HN 0.394 nan 8.300 nan 0.000 0.438 28 E N 2.318 122.573 120.200 0.092 0.000 2.415 28 E HA 0.056 4.497 4.350 0.151 0.000 0.262 28 E C 0.237 176.855 176.600 0.029 0.000 1.038 28 E CA -0.360 56.061 56.400 0.035 0.000 0.921 28 E CB 0.653 30.358 29.700 0.008 0.000 0.950 28 E HN 0.448 nan 8.360 nan 0.000 0.438 29 R N 1.406 121.891 120.500 -0.025 0.000 2.494 29 R HA -0.091 4.340 4.340 0.151 0.000 0.291 29 R C 0.856 177.111 176.300 -0.076 0.000 0.953 29 R CA 1.333 57.385 56.100 -0.080 0.000 1.098 29 R CB -0.254 29.972 30.300 -0.124 0.000 0.911 29 R HN 0.821 nan 8.270 nan 0.000 0.407 30 G N 3.226 111.968 108.800 -0.095 0.000 2.258 30 G HA2 -0.232 3.819 3.960 0.151 0.000 0.233 30 G HA3 -0.232 3.819 3.960 0.151 0.000 0.233 30 G C -0.233 174.650 174.900 -0.029 0.000 1.006 30 G CA -0.057 44.999 45.100 -0.073 0.000 0.620 30 G HN 0.534 nan 8.290 nan 0.000 0.511 31 K N 2.052 122.457 120.400 0.008 0.000 2.298 31 K HA 0.443 4.853 4.320 0.151 0.000 0.280 31 K C 0.758 177.346 176.600 -0.020 0.000 1.032 31 K CA 0.535 56.862 56.287 0.068 0.000 0.958 31 K CB 1.205 33.813 32.500 0.181 0.000 0.978 31 K HN 0.510 nan 8.250 nan 0.000 0.472 32 T N 0.057 114.570 114.554 -0.069 0.000 2.889 32 T HA 0.332 4.772 4.350 0.151 0.000 0.291 32 T C 1.440 175.948 174.700 -0.320 0.000 0.995 32 T CA -0.546 61.368 62.100 -0.310 0.000 1.092 32 T CB 0.454 68.992 68.868 -0.551 0.000 0.954 32 T HN 0.457 nan 8.240 nan 0.000 0.506 33 I N 1.629 121.855 120.570 -0.573 0.000 2.731 33 I HA 0.271 4.532 4.170 0.151 0.000 0.260 33 I C 0.013 175.977 176.117 -0.255 0.000 1.138 33 I CA 0.110 61.022 61.300 -0.647 0.000 1.461 33 I CB 0.130 37.535 38.000 -0.991 0.000 1.128 33 I HN 0.738 nan 8.210 nan 0.000 0.438 34 F N -1.723 118.090 119.950 -0.228 0.000 2.668 34 F HA 0.625 5.244 4.527 0.153 0.000 0.309 34 F C -1.419 174.329 175.800 -0.088 0.000 1.117 34 F CA -1.985 55.971 58.000 -0.073 0.000 0.951 34 F CB 0.462 39.484 39.000 0.036 0.000 1.323 34 F HN -0.355 nan 8.300 nan 0.000 0.451 35 F N 1.156 121.359 119.950 0.423 0.000 2.492 35 F HA 0.711 5.337 4.527 0.165 0.000 0.327 35 F C -2.324 173.608 175.800 0.220 0.000 1.079 35 F CA -2.672 55.475 58.000 0.245 0.000 0.967 35 F CB 1.899 40.956 39.000 0.095 0.000 1.169 35 F HN 0.214 nan 8.300 nan 0.000 0.472 36 P HA 0.157 nan 4.420 nan 0.000 0.260 36 P C 0.548 177.950 177.300 0.170 0.000 1.185 36 P CA 1.352 64.592 63.100 0.234 0.000 0.763 36 P CB 0.312 32.129 31.700 0.195 0.000 0.776 37 G N 2.524 111.395 108.800 0.118 0.000 2.259 37 G HA2 -0.173 3.877 3.960 0.151 0.000 0.217 37 G HA3 -0.173 3.877 3.960 0.151 0.000 0.217 37 G C -0.163 174.780 174.900 0.073 0.000 1.001 37 G CA -0.451 44.697 45.100 0.079 0.000 0.627 37 G HN 0.487 nan 8.290 nan 0.000 0.501 38 D N 3.147 123.612 120.400 0.109 0.000 2.424 38 D HA 0.472 5.203 4.640 0.151 0.000 0.244 38 D C -2.072 174.235 176.300 0.012 0.000 1.134 38 D CA -0.813 53.243 54.000 0.093 0.000 0.881 38 D CB 0.936 41.836 40.800 0.166 0.000 1.191 38 D HN 0.184 nan 8.370 nan 0.000 0.445 39 P HA 0.139 nan 4.420 nan 0.000 0.271 39 P C -0.702 176.559 177.300 -0.065 0.000 1.218 39 P CA -0.387 62.700 63.100 -0.020 0.000 0.780 39 P CB 0.547 32.246 31.700 -0.002 0.000 0.901 40 A N 2.477 125.239 122.820 -0.096 0.000 3.048 40 A HA 0.001 4.412 4.320 0.151 0.000 0.264 40 A C 1.246 178.777 177.584 -0.088 0.000 1.796 40 A CA 0.079 52.032 52.037 -0.140 0.000 1.445 40 A CB -1.289 17.628 19.000 -0.140 0.000 1.074 40 A HN 0.678 nan 8.150 nan 0.000 0.621 41 E N 1.416 121.574 120.200 -0.069 0.000 2.447 41 E HA 0.002 4.443 4.350 0.151 0.000 0.195 41 E C 0.485 177.041 176.600 -0.074 0.000 1.028 41 E CA 0.291 56.663 56.400 -0.047 0.000 0.876 41 E CB 0.149 29.839 29.700 -0.017 0.000 0.885 41 E HN 0.829 nan 8.360 nan 0.000 0.500 42 R N -1.360 119.064 120.500 -0.126 0.000 2.716 42 R HA 0.528 4.959 4.340 0.151 0.000 0.271 42 R C -1.408 174.678 176.300 -0.357 0.000 1.028 42 R CA -0.924 55.037 56.100 -0.232 0.000 0.883 42 R CB 1.417 31.535 30.300 -0.303 0.000 1.250 42 R HN -0.152 nan 8.270 nan 0.000 0.465 43 V N 1.466 121.177 119.914 -0.339 0.000 2.581 43 V HA 0.500 4.711 4.120 0.151 0.000 0.303 43 V C -1.272 174.615 176.094 -0.345 0.000 1.041 43 V CA -0.622 61.543 62.300 -0.225 0.000 0.907 43 V CB 1.506 33.345 31.823 0.026 0.000 0.994 43 V HN 0.584 nan 8.190 nan 0.000 0.442 44 Y N 3.937 124.110 120.300 -0.213 0.000 2.409 44 Y HA 0.668 5.288 4.550 0.117 0.000 0.343 44 Y C -0.340 175.278 175.900 -0.470 0.000 0.973 44 Y CA -0.882 56.948 58.100 -0.450 0.000 1.064 44 Y CB 1.866 39.559 38.460 -1.278 0.000 1.207 44 Y HN 0.469 nan 8.280 nan 0.000 0.452 45 L N 5.328 126.300 121.223 -0.419 0.000 2.298 45 L HA 0.512 4.942 4.340 0.151 0.000 0.284 45 L C -1.100 175.764 176.870 -0.010 0.000 1.013 45 L CA -0.814 53.764 54.840 -0.436 0.000 0.824 45 L CB 0.921 42.277 42.059 -1.171 0.000 1.221 45 L HN 0.722 nan 8.230 nan 0.000 0.418 46 L N 6.041 127.381 121.223 0.195 0.000 2.313 46 L HA 0.308 4.739 4.340 0.151 0.000 0.282 46 L C -0.038 176.883 176.870 0.085 0.000 1.092 46 L CA -0.221 54.735 54.840 0.194 0.000 0.831 46 L CB 1.163 43.341 42.059 0.197 0.000 1.159 46 L HN 0.654 nan 8.230 nan 0.000 0.442 47 V N 3.795 123.738 119.914 0.049 0.000 2.672 47 V HA 0.219 4.429 4.120 0.151 0.000 0.242 47 V C 0.766 176.883 176.094 0.037 0.000 1.059 47 V CA 0.804 63.129 62.300 0.042 0.000 1.081 47 V CB -0.314 31.505 31.823 -0.006 0.000 0.752 47 V HN 0.658 nan 8.190 nan 0.000 0.472 48 K N -0.179 120.236 120.400 0.026 0.000 2.482 48 K HA 0.578 4.989 4.320 0.151 0.000 0.251 48 K C -0.077 176.544 176.600 0.034 0.000 0.936 48 K CA 0.629 56.936 56.287 0.032 0.000 0.791 48 K CB 2.044 34.555 32.500 0.018 0.000 1.213 48 K HN 0.401 nan 8.250 nan 0.000 0.428 49 G N 1.113 109.944 108.800 0.051 0.000 2.466 49 G HA2 0.156 4.206 3.960 0.151 0.000 0.316 49 G HA3 0.156 4.206 3.960 0.151 0.000 0.316 49 G C -1.615 173.314 174.900 0.048 0.000 1.270 49 G CA -0.436 44.683 45.100 0.032 0.000 0.982 49 G HN 0.732 nan 8.290 nan 0.000 0.506 50 A N -1.159 121.650 122.820 -0.019 0.000 2.359 50 A HA 0.810 5.221 4.320 0.151 0.000 0.303 50 A C -0.459 177.056 177.584 -0.115 0.000 1.066 50 A CA -0.128 51.876 52.037 -0.056 0.000 0.730 50 A CB 1.989 20.839 19.000 -0.249 0.000 1.211 50 A HN 1.873 nan 8.150 nan 0.000 0.439 51 V N 2.514 122.287 119.914 -0.235 0.000 2.483 51 V HA 0.472 4.683 4.120 0.151 0.000 0.295 51 V C 0.186 176.034 176.094 -0.410 0.000 1.035 51 V CA -0.576 61.486 62.300 -0.395 0.000 0.896 51 V CB 1.779 33.166 31.823 -0.727 0.000 0.986 51 V HN 0.868 nan 8.190 nan 0.000 0.447 52 K N 5.506 125.676 120.400 -0.384 0.000 2.367 52 K HA 0.571 4.981 4.320 0.151 0.000 0.263 52 K C -1.112 175.243 176.600 -0.409 0.000 1.000 52 K CA -0.559 55.504 56.287 -0.374 0.000 0.891 52 K CB 0.811 33.143 32.500 -0.281 0.000 1.117 52 K HN 0.620 nan 8.250 nan 0.000 0.443 53 L N 3.468 124.469 121.223 -0.370 0.000 2.349 53 L HA 0.352 4.783 4.340 0.151 0.000 0.275 53 L C 0.207 176.894 176.870 -0.306 0.000 1.115 53 L CA -0.307 54.343 54.840 -0.317 0.000 0.820 53 L CB 1.326 43.239 42.059 -0.243 0.000 1.135 53 L HN 0.822 nan 8.230 nan 0.000 0.445 54 S N 2.481 118.040 115.700 -0.235 0.000 2.671 54 S HA 0.702 5.263 4.470 0.151 0.000 0.277 54 S C -0.966 173.625 174.600 -0.015 0.000 1.165 54 S CA -1.101 56.999 58.200 -0.166 0.000 0.822 54 S CB 2.320 65.486 63.200 -0.056 0.000 1.150 54 S HN 0.641 nan 8.310 nan 0.000 0.479 55 R N 0.732 121.270 120.500 0.063 0.000 2.494 55 R HA 0.746 5.177 4.340 0.151 0.000 0.305 55 R C -1.770 174.606 176.300 0.125 0.000 0.959 55 R CA -0.569 55.640 56.100 0.182 0.000 0.864 55 R CB 1.572 31.976 30.300 0.173 0.000 1.159 55 R HN 0.619 nan 8.270 nan 0.000 0.446 56 V N 4.981 124.936 119.914 0.069 0.000 2.483 56 V HA 0.442 4.653 4.120 0.151 0.000 0.295 56 V C -0.790 175.269 176.094 -0.058 0.000 1.035 56 V CA -0.644 61.720 62.300 0.105 0.000 0.896 56 V CB 1.282 33.178 31.823 0.122 0.000 0.986 56 V HN 0.685 nan 8.190 nan 0.000 0.447 57 Y N 0.707 121.058 120.300 0.085 0.000 2.534 57 Y HA 0.341 4.982 4.550 0.151 0.000 0.329 57 Y C 1.467 177.397 175.900 0.050 0.000 1.154 57 Y CA -0.493 57.646 58.100 0.066 0.000 1.192 57 Y CB 1.072 39.564 38.460 0.053 0.000 1.275 57 Y HN 0.559 nan 8.280 nan 0.000 0.491 58 E N 0.641 120.956 120.200 0.192 0.000 2.136 58 E HA -0.245 4.196 4.350 0.151 0.000 0.202 58 E C 2.086 178.752 176.600 0.110 0.000 1.019 58 E CA 2.192 58.662 56.400 0.116 0.000 0.819 58 E CB -0.261 29.497 29.700 0.098 0.000 0.739 58 E HN 0.727 nan 8.360 nan 0.000 0.458 59 S N -1.487 114.293 115.700 0.134 0.000 2.469 59 S HA -0.039 4.522 4.470 0.151 0.000 0.238 59 S C 1.660 176.310 174.600 0.084 0.000 0.998 59 S CA 1.586 59.839 58.200 0.087 0.000 0.957 59 S CB -0.015 63.222 63.200 0.062 0.000 0.764 59 S HN 0.447 nan 8.310 nan 0.000 0.514 60 G N 1.117 109.986 108.800 0.116 0.000 2.254 60 G HA2 -0.293 3.758 3.960 0.151 0.000 0.225 60 G HA3 -0.293 3.758 3.960 0.151 0.000 0.225 60 G C -0.051 174.926 174.900 0.127 0.000 1.003 60 G CA 0.171 45.333 45.100 0.103 0.000 0.622 60 G HN 0.965 nan 8.290 nan 0.000 0.507 61 E N 1.200 121.479 120.200 0.133 0.000 2.408 61 E HA 0.536 4.976 4.350 0.151 0.000 0.259 61 E C -0.170 176.564 176.600 0.225 0.000 1.110 61 E CA 0.028 56.499 56.400 0.119 0.000 0.929 61 E CB 0.515 30.233 29.700 0.029 0.000 0.971 61 E HN 0.480 nan 8.360 nan 0.000 0.438 62 E N 1.836 122.145 120.200 0.182 0.000 2.343 62 E HA 0.500 4.941 4.350 0.151 0.000 0.270 62 E C -0.913 175.786 176.600 0.165 0.000 0.895 62 E CA -0.974 55.563 56.400 0.228 0.000 0.767 62 E CB 2.007 31.816 29.700 0.181 0.000 1.248 62 E HN 0.443 nan 8.360 nan 0.000 0.440 63 I N 0.919 121.600 120.570 0.185 0.000 2.533 63 I HA 0.184 4.445 4.170 0.151 0.000 0.290 63 I C -0.545 175.572 176.117 0.001 0.000 1.056 63 I CA -0.297 61.059 61.300 0.095 0.000 1.057 63 I CB 2.370 40.473 38.000 0.171 0.000 1.240 63 I HN 0.343 nan 8.210 nan 0.000 0.423 64 T N 5.331 119.844 114.554 -0.070 0.000 2.780 64 T HA 0.215 4.655 4.350 0.151 0.000 0.294 64 T C 0.767 175.370 174.700 -0.160 0.000 0.949 64 T CA -0.271 61.746 62.100 -0.138 0.000 1.074 64 T CB 1.718 70.485 68.868 -0.169 0.000 0.910 64 T HN 0.330 nan 8.240 nan 0.000 0.501 65 V N 2.006 121.786 119.914 -0.224 0.000 3.085 65 V HA 0.505 4.715 4.120 0.151 0.000 0.245 65 V C 0.726 176.715 176.094 -0.175 0.000 1.114 65 V CA 0.824 62.984 62.300 -0.234 0.000 1.108 65 V CB 0.280 31.803 31.823 -0.499 0.000 0.798 65 V HN 1.011 nan 8.190 nan 0.000 0.471 66 A N -0.374 122.329 122.820 -0.195 0.000 2.566 66 A HA 0.705 5.115 4.320 0.151 0.000 0.297 66 A C -1.465 176.006 177.584 -0.188 0.000 1.059 66 A CA -0.336 51.613 52.037 -0.148 0.000 0.691 66 A CB 1.364 20.284 19.000 -0.132 0.000 1.282 66 A HN 0.118 nan 8.150 nan 0.000 0.401 67 L N 3.106 124.253 121.223 -0.127 0.000 2.337 67 L HA 0.363 4.793 4.340 0.151 0.000 0.269 67 L C -0.709 176.137 176.870 -0.040 0.000 1.018 67 L CA -0.347 54.403 54.840 -0.150 0.000 0.876 67 L CB 0.802 42.793 42.059 -0.113 0.000 1.236 67 L HN 0.667 nan 8.230 nan 0.000 0.436 68 L N 4.060 125.198 121.223 -0.142 0.000 2.439 68 L HA 0.362 4.793 4.340 0.151 0.000 0.269 68 L C 0.496 177.389 176.870 0.037 0.000 1.179 68 L CA 0.013 54.777 54.840 -0.126 0.000 0.828 68 L CB 0.509 42.360 42.059 -0.347 0.000 1.106 68 L HN 0.576 nan 8.230 nan 0.000 0.467 69 R N 2.597 123.091 120.500 -0.009 0.000 2.854 69 R HA 0.332 4.763 4.340 0.151 0.000 0.271 69 R C -0.722 175.568 176.300 -0.017 0.000 0.996 69 R CA -0.744 55.337 56.100 -0.032 0.000 0.961 69 R CB 1.278 31.317 30.300 -0.433 0.000 1.182 69 R HN 0.614 nan 8.270 nan 0.000 0.479 70 E N 1.734 121.947 120.200 0.022 0.000 2.708 70 E HA -0.191 4.250 4.350 0.151 0.000 0.260 70 E C -0.247 176.355 176.600 0.004 0.000 0.937 70 E CA 1.075 57.493 56.400 0.029 0.000 0.953 70 E CB 0.073 29.795 29.700 0.036 0.000 0.915 70 E HN 0.722 nan 8.360 nan 0.000 0.487 71 N N 0.462 119.180 118.700 0.031 0.000 2.967 71 N HA -0.158 4.673 4.740 0.151 0.000 0.241 71 N C -1.224 174.310 175.510 0.039 0.000 0.983 71 N CA 1.031 54.100 53.050 0.032 0.000 0.918 71 N CB -0.630 37.871 38.487 0.024 0.000 1.109 71 N HN 0.246 nan 8.380 nan 0.000 0.567 72 S N 0.112 115.846 115.700 0.056 0.000 2.528 72 S HA 0.393 4.953 4.470 0.151 0.000 0.277 72 S C 0.554 175.267 174.600 0.188 0.000 1.297 72 S CA -0.650 57.607 58.200 0.095 0.000 1.052 72 S CB 1.532 64.770 63.200 0.063 0.000 0.917 72 S HN 0.162 nan 8.310 nan 0.000 0.492 73 V N 5.214 125.228 119.914 0.167 0.000 2.686 73 V HA 0.514 4.725 4.120 0.151 0.000 0.295 73 V C -0.058 176.247 176.094 0.352 0.000 1.055 73 V CA 0.041 62.454 62.300 0.189 0.000 1.050 73 V CB -0.398 31.529 31.823 0.173 0.000 0.984 73 V HN 0.826 nan 8.190 nan 0.000 0.482 74 F N 0.025 120.071 119.950 0.160 0.000 2.985 74 F HA 0.785 5.287 4.527 -0.042 0.000 0.322 74 F C 0.571 176.582 175.800 0.352 0.000 1.187 74 F CA -0.465 57.652 58.000 0.195 0.000 0.910 74 F CB 1.305 40.373 39.000 0.114 0.000 1.411 74 F HN 0.871 nan 8.300 nan 0.000 0.492 75 G N 0.676 109.749 108.800 0.454 0.000 2.198 75 G HA2 -0.223 3.827 3.960 0.151 0.000 0.257 75 G HA3 -0.223 3.827 3.960 0.151 0.000 0.257 75 G C 0.336 175.324 174.900 0.145 0.000 1.042 75 G CA 0.212 45.519 45.100 0.344 0.000 0.791 75 G HN 1.083 nan 8.290 nan 0.000 0.502 76 V N -0.084 119.930 119.914 0.166 0.000 2.594 76 V HA -0.149 4.062 4.120 0.151 0.000 0.253 76 V C 2.767 178.895 176.094 0.057 0.000 1.069 76 V CA 2.363 64.731 62.300 0.114 0.000 1.082 76 V CB -0.163 31.745 31.823 0.141 0.000 0.680 76 V HN 0.666 nan 8.190 nan 0.000 0.469 77 L N 1.199 122.434 121.223 0.019 0.000 2.137 77 L HA -0.197 4.234 4.340 0.151 0.000 0.213 77 L C 2.636 179.493 176.870 -0.021 0.000 1.085 77 L CA 2.651 57.482 54.840 -0.015 0.000 0.760 77 L CB -0.844 41.151 42.059 -0.107 0.000 0.893 77 L HN 0.542 nan 8.230 nan 0.000 0.434 78 S N -1.341 114.338 115.700 -0.036 0.000 2.442 78 S HA -0.164 4.397 4.470 0.151 0.000 0.236 78 S C 1.944 176.537 174.600 -0.013 0.000 1.007 78 S CA 1.364 59.541 58.200 -0.037 0.000 0.965 78 S CB -0.913 62.254 63.200 -0.055 0.000 0.773 78 S HN 0.574 nan 8.310 nan 0.000 0.504 79 L N -0.250 120.976 121.223 0.006 0.000 2.217 79 L HA 0.038 4.469 4.340 0.151 0.000 0.211 79 L C 2.146 179.024 176.870 0.013 0.000 1.107 79 L CA 0.379 55.227 54.840 0.012 0.000 0.783 79 L CB -0.467 41.609 42.059 0.027 0.000 0.919 79 L HN 0.280 nan 8.230 nan 0.000 0.442 80 L N -0.678 120.555 121.223 0.017 0.000 2.068 80 L HA -0.082 4.349 4.340 0.151 0.000 0.204 80 L C 2.478 179.354 176.870 0.011 0.000 1.076 80 L CA 2.292 57.143 54.840 0.019 0.000 0.753 80 L CB -0.987 41.091 42.059 0.031 0.000 0.910 80 L HN 0.408 nan 8.230 nan 0.000 0.439 81 T N -5.718 108.839 114.554 0.005 0.000 2.964 81 T HA 0.503 4.944 4.350 0.151 0.000 0.250 81 T C 1.159 175.855 174.700 -0.006 0.000 0.982 81 T CA 0.424 62.525 62.100 0.002 0.000 0.959 81 T CB 0.290 69.162 68.868 0.007 0.000 1.141 81 T HN 0.412 nan 8.240 nan 0.000 0.494 82 G N 1.943 110.734 108.800 -0.015 0.000 2.569 82 G HA2 -0.323 3.728 3.960 0.151 0.000 0.259 82 G HA3 -0.323 3.728 3.960 0.151 0.000 0.259 82 G C 0.554 175.440 174.900 -0.023 0.000 1.263 82 G CA 0.428 45.516 45.100 -0.020 0.000 0.928 82 G HN 0.460 nan 8.290 nan 0.000 0.572 83 Q N 0.253 120.042 119.800 -0.018 0.000 2.226 83 Q HA -0.129 4.302 4.340 0.151 0.000 0.204 83 Q C 3.202 179.197 176.000 -0.008 0.000 0.975 83 Q CA 2.541 58.336 55.803 -0.014 0.000 0.866 83 Q CB -0.431 28.303 28.738 -0.008 0.000 0.915 83 Q HN 0.869 nan 8.270 nan 0.000 0.440 84 R N 1.197 121.694 120.500 -0.005 0.000 2.119 84 R HA -0.132 4.299 4.340 0.151 0.000 0.246 84 R C 1.689 177.991 176.300 0.003 0.000 1.146 84 R CA 1.853 57.953 56.100 -0.000 0.000 0.962 84 R CB -1.324 28.977 30.300 0.001 0.000 0.863 84 R HN 0.455 nan 8.270 nan 0.000 0.442 85 S N -0.556 115.146 115.700 0.003 0.000 2.664 85 S HA 0.584 5.145 4.470 0.151 0.000 0.304 85 S C -1.215 173.387 174.600 0.003 0.000 1.099 85 S CA -0.912 57.297 58.200 0.014 0.000 1.003 85 S CB 2.053 65.272 63.200 0.032 0.000 1.092 85 S HN 0.400 nan 8.310 nan 0.000 0.525 86 D N 0.483 120.894 120.400 0.019 0.000 2.332 86 D HA 0.430 5.161 4.640 0.151 0.000 0.252 86 D C -0.042 176.238 176.300 -0.033 0.000 1.050 86 D CA -0.513 53.486 54.000 -0.001 0.000 0.970 86 D CB 0.740 41.556 40.800 0.027 0.000 1.141 86 D HN 0.425 nan 8.370 nan 0.000 0.485 87 R N -0.025 120.404 120.500 -0.119 0.000 2.679 87 R HA 0.123 4.554 4.340 0.151 0.000 0.268 87 R C 0.520 176.767 176.300 -0.087 0.000 1.044 87 R CA 0.319 56.264 56.100 -0.258 0.000 1.105 87 R CB 0.089 30.213 30.300 -0.293 0.000 0.989 87 R HN 0.503 nan 8.270 nan 0.000 0.447 88 F N -1.214 118.696 119.950 -0.067 0.000 2.817 88 F HA 0.418 5.041 4.527 0.160 0.000 0.333 88 F C -0.663 175.165 175.800 0.047 0.000 1.085 88 F CA -0.863 57.099 58.000 -0.063 0.000 1.170 88 F CB 0.084 38.976 39.000 -0.179 0.000 1.066 88 F HN 0.181 nan 8.300 nan 0.000 0.564 89 Y N 0.990 121.254 120.300 -0.059 0.000 2.488 89 Y HA 0.512 5.150 4.550 0.148 0.000 0.325 89 Y C -0.156 175.939 175.900 0.326 0.000 1.204 89 Y CA -2.125 56.068 58.100 0.155 0.000 1.229 89 Y CB 0.338 38.856 38.460 0.096 0.000 1.274 89 Y HN 0.004 nan 8.280 nan 0.000 0.493 90 H N 0.953 120.192 119.070 0.282 0.000 2.581 90 H HA 0.693 5.343 4.556 0.157 0.000 0.308 90 H C -1.243 173.960 175.328 -0.209 0.000 1.040 90 H CA -1.191 54.897 56.048 0.067 0.000 1.231 90 H CB 0.549 30.350 29.762 0.066 0.000 1.396 90 H HN 0.696 nan 8.280 nan 0.000 0.467 91 A N 5.374 127.822 122.820 -0.620 0.000 2.260 91 A HA 0.622 5.033 4.320 0.151 0.000 0.308 91 A C -0.917 176.144 177.584 -0.872 0.000 1.254 91 A CA -0.515 50.931 52.037 -0.985 0.000 0.874 91 A CB 0.361 18.285 19.000 -1.794 0.000 1.153 91 A HN 0.489 nan 8.150 nan 0.000 0.527 92 V N 1.753 121.232 119.914 -0.725 0.000 2.760 92 V HA 0.598 4.809 4.120 0.151 0.000 0.309 92 V C 0.530 176.392 176.094 -0.386 0.000 1.077 92 V CA -0.568 61.397 62.300 -0.559 0.000 0.910 92 V CB 1.814 33.318 31.823 -0.533 0.000 1.008 92 V HN 1.207 nan 8.190 nan 0.000 0.424 93 A N 3.261 125.894 122.820 -0.312 0.000 2.496 93 A HA 0.282 4.693 4.320 0.151 0.000 0.278 93 A C 0.539 178.059 177.584 -0.106 0.000 1.137 93 A CA 0.196 52.118 52.037 -0.192 0.000 0.805 93 A CB -0.520 18.421 19.000 -0.098 0.000 1.077 93 A HN 0.927 nan 8.150 nan 0.000 0.513 94 F N 2.909 122.714 119.950 -0.241 0.000 2.416 94 F HA 0.047 4.657 4.527 0.138 0.000 0.296 94 F C 1.516 177.207 175.800 -0.182 0.000 1.099 94 F CA 1.673 59.544 58.000 -0.215 0.000 1.427 94 F CB 0.337 39.190 39.000 -0.246 0.000 1.079 94 F HN 0.608 nan 8.300 nan 0.000 0.536 95 T N -2.693 111.813 114.554 -0.080 0.000 2.858 95 T HA 0.497 4.937 4.350 0.151 0.000 0.285 95 T C -2.884 171.773 174.700 -0.072 0.000 1.052 95 T CA -2.491 59.537 62.100 -0.119 0.000 1.009 95 T CB 1.431 70.249 68.868 -0.084 0.000 1.241 95 T HN -0.369 nan 8.240 nan 0.000 0.542 96 P HA 0.325 nan 4.420 nan 0.000 0.264 96 P C -1.007 176.296 177.300 0.005 0.000 1.183 96 P CA -0.172 62.918 63.100 -0.017 0.000 0.763 96 P CB 0.407 32.095 31.700 -0.021 0.000 0.807 97 V N 4.680 124.624 119.914 0.050 0.000 2.823 97 V HA 0.383 4.594 4.120 0.151 0.000 0.312 97 V C -0.216 175.942 176.094 0.107 0.000 1.072 97 V CA -0.506 61.831 62.300 0.063 0.000 0.937 97 V CB 2.107 33.952 31.823 0.036 0.000 1.013 97 V HN 0.445 nan 8.190 nan 0.000 0.430 98 Q N 4.339 124.176 119.800 0.061 0.000 2.323 98 Q HA 0.794 5.225 4.340 0.151 0.000 0.271 98 Q C -1.571 174.423 176.000 -0.011 0.000 1.048 98 Q CA -0.761 55.053 55.803 0.019 0.000 0.792 98 Q CB 2.838 31.549 28.738 -0.044 0.000 1.280 98 Q HN 0.621 nan 8.270 nan 0.000 0.441 99 L N -2.009 119.191 121.223 -0.038 0.000 2.600 99 L HA 0.713 5.143 4.340 0.151 0.000 0.257 99 L C -1.472 175.282 176.870 -0.194 0.000 1.048 99 L CA -0.861 53.956 54.840 -0.037 0.000 0.869 99 L CB 0.860 43.022 42.059 0.173 0.000 1.482 99 L HN 0.383 nan 8.230 nan 0.000 0.408 100 F N -0.103 119.906 119.950 0.097 0.000 2.497 100 F HA 0.828 5.459 4.527 0.172 0.000 0.331 100 F C 0.581 176.467 175.800 0.144 0.000 1.060 100 F CA -0.248 57.835 58.000 0.139 0.000 0.989 100 F CB 2.110 41.223 39.000 0.188 0.000 1.245 100 F HN 0.677 nan 8.300 nan 0.000 0.486 101 S N 1.551 117.477 115.700 0.377 0.000 2.536 101 S HA 0.570 5.131 4.470 0.151 0.000 0.246 101 S C -1.751 172.898 174.600 0.083 0.000 1.077 101 S CA -0.569 57.693 58.200 0.102 0.000 1.091 101 S CB 0.193 63.459 63.200 0.110 0.000 1.148 101 S HN 0.372 nan 8.310 nan 0.000 0.447 102 V N 5.759 125.720 119.914 0.079 0.000 2.532 102 V HA 0.598 4.809 4.120 0.151 0.000 0.295 102 V C -2.225 173.846 176.094 -0.039 0.000 1.041 102 V CA -2.107 60.226 62.300 0.054 0.000 0.926 102 V CB 1.555 33.421 31.823 0.072 0.000 0.992 102 V HN 0.683 nan 8.190 nan 0.000 0.457 103 P HA 0.204 nan 4.420 nan 0.000 0.276 103 P C 0.788 178.096 177.300 0.013 0.000 1.230 103 P CA -0.226 62.849 63.100 -0.043 0.000 0.776 103 P CB 0.786 32.448 31.700 -0.063 0.000 0.888 104 I N 3.981 124.542 120.570 -0.015 0.000 2.113 104 I HA -0.321 3.940 4.170 0.151 0.000 0.242 104 I C 2.006 178.138 176.117 0.025 0.000 1.064 104 I CA 1.854 63.151 61.300 -0.006 0.000 1.320 104 I CB -0.669 37.319 38.000 -0.020 0.000 1.028 104 I HN 0.446 nan 8.210 nan 0.000 0.406 105 E N -0.104 120.119 120.200 0.039 0.000 2.187 105 E HA -0.345 4.096 4.350 0.151 0.000 0.199 105 E C 2.401 179.067 176.600 0.109 0.000 1.004 105 E CA 1.959 58.392 56.400 0.055 0.000 0.813 105 E CB -1.516 28.216 29.700 0.054 0.000 0.736 105 E HN 0.640 nan 8.360 nan 0.000 0.468 106 F N 0.503 120.414 119.950 -0.066 0.000 2.186 106 F HA -0.139 4.475 4.527 0.145 0.000 0.299 106 F C 2.596 178.333 175.800 -0.105 0.000 1.090 106 F CA 0.807 58.759 58.000 -0.079 0.000 1.307 106 F CB 0.031 38.983 39.000 -0.080 0.000 1.019 106 F HN -0.085 nan 8.300 nan 0.000 0.489 107 M N 0.005 119.593 119.600 -0.020 0.000 2.065 107 M HA -0.279 4.292 4.480 0.151 0.000 0.259 107 M C 2.178 178.402 176.300 -0.128 0.000 1.071 107 M CA 1.806 57.031 55.300 -0.124 0.000 1.109 107 M CB -1.160 31.386 32.600 -0.090 0.000 1.313 107 M HN 0.118 nan 8.290 nan 0.000 0.408 108 Q N 0.412 120.166 119.800 -0.075 0.000 2.012 108 Q HA -0.223 4.208 4.340 0.151 0.000 0.211 108 Q C 2.314 178.252 176.000 -0.103 0.000 1.009 108 Q CA 3.681 59.442 55.803 -0.070 0.000 0.866 108 Q CB -0.955 27.759 28.738 -0.039 0.000 0.945 108 Q HN 0.609 nan 8.270 nan 0.000 0.414 109 K N 0.124 120.453 120.400 -0.119 0.000 2.113 109 K HA -0.091 4.320 4.320 0.151 0.000 0.208 109 K C 2.136 178.601 176.600 -0.224 0.000 1.047 109 K CA 1.842 58.034 56.287 -0.159 0.000 0.928 109 K CB -1.408 30.989 32.500 -0.171 0.000 0.716 109 K HN 0.425 nan 8.250 nan 0.000 0.446 110 A N 0.919 123.563 122.820 -0.295 0.000 1.845 110 A HA 0.023 4.434 4.320 0.151 0.000 0.215 110 A C 2.524 179.990 177.584 -0.196 0.000 1.195 110 A CA 1.597 53.454 52.037 -0.300 0.000 0.616 110 A CB -0.415 18.375 19.000 -0.351 0.000 0.832 110 A HN 0.449 nan 8.150 nan 0.000 0.443 111 L N -0.396 120.731 121.223 -0.160 0.000 2.042 111 L HA -0.212 4.219 4.340 0.151 0.000 0.210 111 L C 2.494 179.309 176.870 -0.091 0.000 1.076 111 L CA 1.342 56.114 54.840 -0.112 0.000 0.749 111 L CB -0.657 41.349 42.059 -0.088 0.000 0.893 111 L HN 0.386 nan 8.230 nan 0.000 0.432 112 I N -0.190 120.326 120.570 -0.090 0.000 2.145 112 I HA -0.356 3.904 4.170 0.151 0.000 0.244 112 I C 2.396 178.469 176.117 -0.073 0.000 1.075 112 I CA 1.768 63.024 61.300 -0.073 0.000 1.332 112 I CB -0.272 37.685 38.000 -0.072 0.000 1.033 112 I HN 0.363 nan 8.210 nan 0.000 0.410 113 E N 0.036 120.179 120.200 -0.094 0.000 2.127 113 E HA 0.034 4.475 4.350 0.151 0.000 0.191 113 E C 1.421 177.971 176.600 -0.083 0.000 0.964 113 E CA 0.361 56.709 56.400 -0.087 0.000 0.832 113 E CB 0.054 29.691 29.700 -0.105 0.000 0.790 113 E HN 0.391 nan 8.360 nan 0.000 0.465 114 R N 2.070 122.512 120.500 -0.098 0.000 2.937 114 R HA 0.244 4.675 4.340 0.151 0.000 0.264 114 R C -2.353 173.902 176.300 -0.075 0.000 1.334 114 R CA -1.481 54.568 56.100 -0.086 0.000 1.516 114 R CB -0.602 29.636 30.300 -0.102 0.000 1.187 114 R HN -0.048 nan 8.270 nan 0.000 0.609 115 P HA -0.242 nan 4.420 nan 0.000 0.215 115 P C 0.710 177.987 177.300 -0.039 0.000 1.157 115 P CA 1.493 64.565 63.100 -0.046 0.000 0.874 115 P CB 0.346 32.025 31.700 -0.036 0.000 0.790 116 E N -0.481 119.698 120.200 -0.035 0.000 2.196 116 E HA -0.262 4.179 4.350 0.151 0.000 0.222 116 E C 1.856 178.441 176.600 -0.026 0.000 1.072 116 E CA 1.481 57.865 56.400 -0.027 0.000 0.902 116 E CB -1.519 28.165 29.700 -0.027 0.000 0.780 116 E HN 0.163 nan 8.360 nan 0.000 0.467 117 L N 0.426 121.624 121.223 -0.042 0.000 2.079 117 L HA -0.173 4.258 4.340 0.151 0.000 0.210 117 L C 2.128 178.980 176.870 -0.030 0.000 1.081 117 L CA 2.184 56.997 54.840 -0.045 0.000 0.752 117 L CB -0.906 41.098 42.059 -0.091 0.000 0.896 117 L HN 0.161 nan 8.230 nan 0.000 0.433 118 A N -0.233 122.566 122.820 -0.035 0.000 1.884 118 A HA -0.378 4.033 4.320 0.151 0.000 0.219 118 A C 2.273 179.855 177.584 -0.003 0.000 1.197 118 A CA 2.417 54.441 52.037 -0.022 0.000 0.637 118 A CB -1.326 17.659 19.000 -0.025 0.000 0.827 118 A HN 0.741 nan 8.150 nan 0.000 0.450 119 N N -0.510 118.188 118.700 -0.003 0.000 2.018 119 N HA -0.183 4.648 4.740 0.151 0.000 0.196 119 N C 1.649 177.170 175.510 0.018 0.000 1.043 119 N CA 2.141 55.195 53.050 0.007 0.000 0.856 119 N CB -0.227 38.261 38.487 0.003 0.000 1.042 119 N HN 0.215 nan 8.380 nan 0.000 0.423 120 V N 1.267 121.193 119.914 0.019 0.000 2.324 120 V HA -0.287 3.924 4.120 0.151 0.000 0.250 120 V C 2.540 178.669 176.094 0.058 0.000 1.060 120 V CA 1.453 63.776 62.300 0.037 0.000 1.042 120 V CB -0.536 31.312 31.823 0.040 0.000 0.650 120 V HN 0.473 nan 8.190 nan 0.000 0.450 121 M N -0.738 118.894 119.600 0.053 0.000 2.067 121 M HA -0.113 4.458 4.480 0.151 0.000 0.260 121 M C 2.242 178.582 176.300 0.066 0.000 1.069 121 M CA 1.868 57.213 55.300 0.075 0.000 1.117 121 M CB -1.069 31.559 32.600 0.047 0.000 1.334 121 M HN 0.298 nan 8.290 nan 0.000 0.407 122 L N -0.302 120.947 121.223 0.043 0.000 2.079 122 L HA -0.271 4.160 4.340 0.151 0.000 0.210 122 L C 2.529 179.424 176.870 0.042 0.000 1.081 122 L CA 1.249 56.112 54.840 0.039 0.000 0.752 122 L CB -0.640 41.434 42.059 0.026 0.000 0.896 122 L HN 0.431 nan 8.230 nan 0.000 0.433 123 Q N -0.432 119.392 119.800 0.041 0.000 2.079 123 Q HA -0.133 4.297 4.340 0.151 0.000 0.200 123 Q C 2.362 178.390 176.000 0.047 0.000 0.974 123 Q CA 1.385 57.211 55.803 0.038 0.000 0.840 123 Q CB -0.433 28.325 28.738 0.034 0.000 0.898 123 Q HN 0.614 nan 8.270 nan 0.000 0.430 124 G N 1.062 109.900 108.800 0.063 0.000 2.446 124 G HA2 -0.234 3.817 3.960 0.151 0.000 0.217 124 G HA3 -0.234 3.817 3.960 0.151 0.000 0.217 124 G C 1.340 176.285 174.900 0.075 0.000 1.168 124 G CA 0.690 45.836 45.100 0.076 0.000 0.771 124 G HN 0.115 nan 8.290 nan 0.000 0.551 125 L N 1.029 122.298 121.223 0.077 0.000 2.072 125 L HA 0.046 4.476 4.340 0.151 0.000 0.205 125 L C 3.147 180.053 176.870 0.060 0.000 1.079 125 L CA 1.529 56.415 54.840 0.077 0.000 0.752 125 L CB -0.720 41.385 42.059 0.076 0.000 0.906 125 L HN 0.134 nan 8.230 nan 0.000 0.436 126 S N -0.969 114.760 115.700 0.049 0.000 2.359 126 S HA -0.292 4.269 4.470 0.151 0.000 0.223 126 S C 2.241 176.861 174.600 0.034 0.000 1.039 126 S CA 1.790 60.012 58.200 0.038 0.000 1.042 126 S CB -0.601 62.617 63.200 0.031 0.000 0.915 126 S HN 0.502 nan 8.310 nan 0.000 0.439 127 S N 0.906 116.625 115.700 0.033 0.000 2.374 127 S HA -0.147 4.414 4.470 0.151 0.000 0.227 127 S C 1.968 176.583 174.600 0.025 0.000 1.037 127 S CA 1.240 59.454 58.200 0.023 0.000 1.024 127 S CB -0.210 63.002 63.200 0.020 0.000 0.861 127 S HN 0.414 nan 8.310 nan 0.000 0.456 128 R N 0.008 120.533 120.500 0.041 0.000 2.075 128 R HA 0.067 4.498 4.340 0.151 0.000 0.232 128 R C 2.327 178.654 176.300 0.045 0.000 1.126 128 R CA 1.593 57.721 56.100 0.046 0.000 0.963 128 R CB -0.442 29.903 30.300 0.074 0.000 0.858 128 R HN 0.482 nan 8.270 nan 0.000 0.435 129 I N 0.997 121.596 120.570 0.048 0.000 2.151 129 I HA -0.352 3.909 4.170 0.151 0.000 0.243 129 I C 2.193 178.330 176.117 0.034 0.000 1.080 129 I CA 1.505 62.833 61.300 0.046 0.000 1.339 129 I CB -0.327 37.699 38.000 0.044 0.000 1.039 129 I HN 0.181 nan 8.210 nan 0.000 0.409 130 L N -0.040 121.199 121.223 0.026 0.000 2.046 130 L HA -0.251 4.180 4.340 0.151 0.000 0.208 130 L C 2.705 179.583 176.870 0.014 0.000 1.077 130 L CA 1.491 56.342 54.840 0.018 0.000 0.747 130 L CB -0.742 41.324 42.059 0.012 0.000 0.896 130 L HN 0.365 nan 8.230 nan 0.000 0.432 131 Q N -0.599 119.206 119.800 0.009 0.000 2.079 131 Q HA -0.150 4.280 4.340 0.151 0.000 0.200 131 Q C 2.176 178.183 176.000 0.013 0.000 0.974 131 Q CA 1.918 57.721 55.803 0.000 0.000 0.840 131 Q CB -0.409 28.320 28.738 -0.015 0.000 0.898 131 Q HN 0.507 nan 8.270 nan 0.000 0.430 132 T N 1.464 116.032 114.554 0.023 0.000 2.788 132 T HA -0.158 4.283 4.350 0.151 0.000 0.268 132 T C 1.525 176.244 174.700 0.032 0.000 1.044 132 T CA 1.413 63.531 62.100 0.030 0.000 1.139 132 T CB -0.164 68.731 68.868 0.045 0.000 0.867 132 T HN 0.343 nan 8.240 nan 0.000 0.454 133 E N 0.755 120.973 120.200 0.030 0.000 2.110 133 E HA -0.059 4.381 4.350 0.151 0.000 0.193 133 E C 2.288 178.906 176.600 0.030 0.000 0.988 133 E CA 0.876 57.294 56.400 0.029 0.000 0.804 133 E CB -0.173 29.542 29.700 0.026 0.000 0.745 133 E HN 0.389 nan 8.360 nan 0.000 0.458 134 M N -0.231 119.386 119.600 0.028 0.000 2.149 134 M HA -0.163 4.408 4.480 0.151 0.000 0.261 134 M C 2.308 178.639 176.300 0.052 0.000 1.064 134 M CA 1.195 56.517 55.300 0.035 0.000 1.102 134 M CB -0.472 32.141 32.600 0.022 0.000 1.369 134 M HN 0.220 nan 8.290 nan 0.000 0.408 135 M N 0.888 120.517 119.600 0.048 0.000 2.099 135 M HA -0.058 4.513 4.480 0.151 0.000 0.262 135 M C 1.921 178.249 176.300 0.047 0.000 1.067 135 M CA 1.426 56.760 55.300 0.056 0.000 1.124 135 M CB -0.579 32.045 32.600 0.040 0.000 1.353 135 M HN 0.069 nan 8.290 nan 0.000 0.410 136 I N 0.109 120.701 120.570 0.037 0.000 2.185 136 I HA -0.345 3.916 4.170 0.151 0.000 0.246 136 I C 2.128 178.269 176.117 0.040 0.000 1.088 136 I CA 1.764 63.083 61.300 0.032 0.000 1.347 136 I CB -1.388 36.628 38.000 0.027 0.000 1.041 136 I HN 0.445 nan 8.210 nan 0.000 0.415 137 E N 0.236 120.466 120.200 0.049 0.000 2.085 137 E HA -0.236 4.205 4.350 0.151 0.000 0.194 137 E C 2.151 178.840 176.600 0.149 0.000 0.994 137 E CA 2.156 58.591 56.400 0.058 0.000 0.801 137 E CB -0.163 29.576 29.700 0.066 0.000 0.743 137 E HN 0.624 nan 8.360 nan 0.000 0.453 138 T N -0.012 114.652 114.554 0.183 0.000 2.812 138 T HA -0.110 4.330 4.350 0.151 0.000 0.264 138 T C 1.931 176.776 174.700 0.241 0.000 1.042 138 T CA 0.500 62.760 62.100 0.267 0.000 1.140 138 T CB -0.163 68.784 68.868 0.132 0.000 0.870 138 T HN -0.031 nan 8.240 nan 0.000 0.445 139 L N 1.576 122.862 121.223 0.105 0.000 2.191 139 L HA 0.310 4.741 4.340 0.151 0.000 0.212 139 L C 2.881 179.789 176.870 0.063 0.000 1.103 139 L CA 1.303 56.172 54.840 0.049 0.000 0.769 139 L CB -1.206 40.857 42.059 0.007 0.000 0.908 139 L HN 0.500 nan 8.230 nan 0.000 0.438 140 A N -2.296 120.561 122.820 0.061 0.000 2.119 140 A HA -0.108 4.302 4.320 0.151 0.000 0.217 140 A C 0.687 178.260 177.584 -0.019 0.000 1.153 140 A CA 0.180 52.217 52.037 -0.001 0.000 0.692 140 A CB -0.932 18.037 19.000 -0.051 0.000 0.799 140 A HN 0.467 nan 8.150 nan 0.000 0.458 141 H N -1.004 118.074 119.070 0.014 0.000 2.972 141 H HA 0.174 4.821 4.556 0.151 0.000 0.343 141 H C 1.337 176.675 175.328 0.017 0.000 1.054 141 H CA 0.712 56.775 56.048 0.024 0.000 1.412 141 H CB 0.546 30.330 29.762 0.036 0.000 1.385 141 H HN 0.260 nan 8.280 nan 0.000 0.600 142 R N 0.988 121.558 120.500 0.117 0.000 2.140 142 R HA -0.042 4.389 4.340 0.151 0.000 0.213 142 R C -0.044 176.298 176.300 0.070 0.000 1.059 142 R CA 0.666 56.806 56.100 0.066 0.000 1.000 142 R CB 0.304 30.626 30.300 0.036 0.000 0.910 142 R HN 0.792 nan 8.270 nan 0.000 0.455 143 D N -0.665 119.793 120.400 0.096 0.000 2.193 143 D HA 0.000 4.731 4.640 0.151 0.000 0.249 143 D C 1.019 177.362 176.300 0.071 0.000 1.034 143 D CA -0.268 53.776 54.000 0.074 0.000 0.902 143 D CB 1.206 42.050 40.800 0.073 0.000 1.182 143 D HN -0.191 nan 8.370 nan 0.000 0.436 144 M N 1.962 121.586 119.600 0.040 0.000 2.175 144 M HA -0.004 4.567 4.480 0.151 0.000 0.264 144 M C 2.139 178.450 176.300 0.018 0.000 1.063 144 M CA 1.302 56.612 55.300 0.017 0.000 1.119 144 M CB -1.395 31.204 32.600 -0.001 0.000 1.377 144 M HN 0.753 nan 8.290 nan 0.000 0.415 145 G N -0.011 108.818 108.800 0.049 0.000 2.556 145 G HA2 -0.250 3.801 3.960 0.151 0.000 0.220 145 G HA3 -0.250 3.801 3.960 0.151 0.000 0.220 145 G C 1.702 176.647 174.900 0.074 0.000 1.156 145 G CA 1.601 46.753 45.100 0.086 0.000 0.766 145 G HN 0.505 nan 8.290 nan 0.000 0.583 146 S N -0.484 115.268 115.700 0.086 0.000 2.446 146 S HA 0.078 4.639 4.470 0.151 0.000 0.225 146 S C 2.211 176.640 174.600 -0.285 0.000 1.016 146 S CA 0.539 58.723 58.200 -0.027 0.000 0.943 146 S CB 0.031 63.301 63.200 0.116 0.000 0.786 146 S HN 0.366 nan 8.310 nan 0.000 0.508 147 R N 1.172 121.592 120.500 -0.133 0.000 2.083 147 R HA 0.016 4.447 4.340 0.151 0.000 0.237 147 R C 2.230 178.477 176.300 -0.088 0.000 1.137 147 R CA 1.135 57.171 56.100 -0.107 0.000 0.951 147 R CB -0.419 29.866 30.300 -0.024 0.000 0.851 147 R HN 0.334 nan 8.270 nan 0.000 0.434 148 L N -0.004 121.178 121.223 -0.068 0.000 1.976 148 L HA -0.197 4.233 4.340 0.151 0.000 0.209 148 L C 2.082 178.911 176.870 -0.067 0.000 1.071 148 L CA 1.515 56.343 54.840 -0.019 0.000 0.746 148 L CB -0.291 41.745 42.059 -0.039 0.000 0.890 148 L HN 0.129 nan 8.230 nan 0.000 0.432 149 V N -0.983 118.796 119.914 -0.225 0.000 2.332 149 V HA -0.299 3.912 4.120 0.151 0.000 0.248 149 V C 2.732 178.642 176.094 -0.306 0.000 1.055 149 V CA 1.937 64.006 62.300 -0.385 0.000 1.038 149 V CB -0.463 30.842 31.823 -0.863 0.000 0.651 149 V HN 0.524 nan 8.190 nan 0.000 0.450 150 S N -0.573 114.958 115.700 -0.282 0.000 2.368 150 S HA -0.210 4.351 4.470 0.151 0.000 0.225 150 S C 1.930 176.500 174.600 -0.051 0.000 1.030 150 S CA 1.770 59.853 58.200 -0.195 0.000 0.999 150 S CB -0.439 62.599 63.200 -0.270 0.000 0.844 150 S HN 0.553 nan 8.310 nan 0.000 0.459 151 F N 2.353 122.208 119.950 -0.158 0.000 2.069 151 F HA -0.017 4.598 4.527 0.148 0.000 0.298 151 F C 1.861 177.601 175.800 -0.101 0.000 1.113 151 F CA 1.515 59.450 58.000 -0.108 0.000 1.214 151 F CB -0.731 38.209 39.000 -0.101 0.000 0.978 151 F HN 0.199 nan 8.300 nan 0.000 0.474 152 L N -0.272 120.819 121.223 -0.220 0.000 2.012 152 L HA -0.277 4.154 4.340 0.151 0.000 0.210 152 L C 2.582 179.294 176.870 -0.264 0.000 1.073 152 L CA 1.457 56.110 54.840 -0.311 0.000 0.748 152 L CB -0.951 40.985 42.059 -0.205 0.000 0.891 152 L HN 0.223 nan 8.230 nan 0.000 0.431 153 L N -0.512 120.588 121.223 -0.204 0.000 2.079 153 L HA -0.252 4.179 4.340 0.151 0.000 0.210 153 L C 2.476 179.257 176.870 -0.149 0.000 1.081 153 L CA 1.306 56.050 54.840 -0.160 0.000 0.752 153 L CB -0.376 41.601 42.059 -0.138 0.000 0.896 153 L HN 0.231 nan 8.230 nan 0.000 0.433 154 I N -0.468 120.006 120.570 -0.160 0.000 2.179 154 I HA -0.321 3.939 4.170 0.151 0.000 0.242 154 I C 2.395 178.396 176.117 -0.192 0.000 1.088 154 I CA 1.379 62.590 61.300 -0.148 0.000 1.357 154 I CB -0.237 37.705 38.000 -0.097 0.000 1.051 154 I HN 0.205 nan 8.210 nan 0.000 0.409 155 L N 0.100 121.163 121.223 -0.268 0.000 2.042 155 L HA -0.304 4.127 4.340 0.151 0.000 0.210 155 L C 2.943 179.765 176.870 -0.080 0.000 1.076 155 L CA 1.387 56.141 54.840 -0.144 0.000 0.749 155 L CB -0.908 40.985 42.059 -0.277 0.000 0.893 155 L HN 0.534 nan 8.230 nan 0.000 0.432 156 C N 1.408 120.633 119.300 -0.125 0.000 2.401 156 C HA -0.235 4.316 4.460 0.151 0.000 0.276 156 C C 3.169 178.105 174.990 -0.089 0.000 1.233 156 C CA 1.696 60.661 59.018 -0.089 0.000 1.753 156 C CB -0.771 26.910 27.740 -0.097 0.000 2.029 156 C HN 0.642 nan 8.230 nan 0.000 0.478 157 R N -0.017 120.410 120.500 -0.122 0.000 2.127 157 R HA 0.081 4.512 4.340 0.151 0.000 0.217 157 R C 1.634 177.809 176.300 -0.209 0.000 1.074 157 R CA 1.961 57.982 56.100 -0.132 0.000 0.991 157 R CB -0.755 29.477 30.300 -0.112 0.000 0.895 157 R HN 0.365 nan 8.270 nan 0.000 0.450 158 D N -0.110 120.094 120.400 -0.328 0.000 2.162 158 D HA -0.018 4.713 4.640 0.151 0.000 0.203 158 D C 0.263 176.033 176.300 -0.884 0.000 0.967 158 D CA 1.124 54.719 54.000 -0.676 0.000 0.840 158 D CB 0.197 40.425 40.800 -0.952 0.000 0.972 158 D HN 0.322 nan 8.370 nan 0.000 0.482 159 F N -0.478 119.417 119.950 -0.092 0.000 2.815 159 F HA 0.363 4.966 4.527 0.125 0.000 0.323 159 F C 1.079 176.841 175.800 -0.063 0.000 1.151 159 F CA -0.736 57.220 58.000 -0.073 0.000 1.191 159 F CB 0.547 39.499 39.000 -0.080 0.000 1.069 159 F HN -0.268 nan 8.300 nan 0.000 0.514 160 G N 1.756 110.580 108.800 0.039 0.000 2.432 160 G HA2 0.517 4.568 3.960 0.151 0.000 0.257 160 G HA3 0.517 4.568 3.960 0.151 0.000 0.257 160 G C -0.486 174.426 174.900 0.020 0.000 1.238 160 G CA -0.101 45.010 45.100 0.019 0.000 0.838 160 G HN 0.029 nan 8.290 nan 0.000 0.547 161 I N 2.761 123.344 120.570 0.022 0.000 2.498 161 I HA 0.307 4.568 4.170 0.151 0.000 0.290 161 I C -2.270 173.857 176.117 0.017 0.000 1.032 161 I CA -2.764 58.547 61.300 0.020 0.000 1.073 161 I CB 2.038 40.054 38.000 0.027 0.000 1.251 161 I HN 0.236 nan 8.210 nan 0.000 0.426 162 P HA 0.080 nan 4.420 nan 0.000 0.262 162 P C -0.260 177.054 177.300 0.023 0.000 1.182 162 P CA 0.327 63.437 63.100 0.018 0.000 0.761 162 P CB 0.573 32.282 31.700 0.014 0.000 0.795 163 S N 3.105 118.823 115.700 0.031 0.000 2.697 163 S HA 0.650 5.211 4.470 0.151 0.000 0.289 163 S C -1.993 172.631 174.600 0.040 0.000 1.149 163 S CA -1.317 56.904 58.200 0.036 0.000 0.850 163 S CB 1.437 64.664 63.200 0.045 0.000 1.151 163 S HN 0.175 nan 8.310 nan 0.000 0.491 164 P HA 0.041 nan 4.420 nan 0.000 0.217 164 P C 0.154 177.477 177.300 0.039 0.000 1.151 164 P CA 1.285 64.401 63.100 0.027 0.000 0.828 164 P CB -0.206 31.502 31.700 0.014 0.000 0.788 165 D N -0.848 119.597 120.400 0.075 0.000 2.349 165 D HA 0.223 4.954 4.640 0.151 0.000 0.224 165 D C 1.485 177.918 176.300 0.223 0.000 1.029 165 D CA 1.050 55.125 54.000 0.125 0.000 0.879 165 D CB 0.390 41.318 40.800 0.213 0.000 0.906 165 D HN 0.312 nan 8.370 nan 0.000 0.528 166 G N -0.331 108.556 108.800 0.146 0.000 2.350 166 G HA2 -0.001 4.049 3.960 0.151 0.000 0.085 166 G HA3 -0.001 4.049 3.960 0.151 0.000 0.085 166 G C -1.480 173.461 174.900 0.069 0.000 1.159 166 G CA -0.730 44.446 45.100 0.127 0.000 1.146 166 G HN -0.004 nan 8.290 nan 0.000 0.449 167 I N 1.942 122.536 120.570 0.041 0.000 2.433 167 I HA 0.579 4.840 4.170 0.151 0.000 0.292 167 I C -0.126 175.986 176.117 -0.010 0.000 1.001 167 I CA -0.457 60.849 61.300 0.009 0.000 1.119 167 I CB 1.031 39.026 38.000 -0.010 0.000 1.289 167 I HN 0.397 nan 8.210 nan 0.000 0.438 168 T N 6.738 121.293 114.554 0.001 0.000 2.797 168 T HA 0.563 5.004 4.350 0.151 0.000 0.279 168 T C 0.403 175.103 174.700 -0.001 0.000 0.991 168 T CA -0.364 61.734 62.100 -0.004 0.000 0.979 168 T CB 1.339 70.218 68.868 0.018 0.000 0.943 168 T HN 0.250 nan 8.240 nan 0.000 0.444 169 I N 3.092 123.652 120.570 -0.017 0.000 2.347 169 I HA 0.055 4.315 4.170 0.151 0.000 0.294 169 I C 0.712 176.831 176.117 0.004 0.000 1.090 169 I CA -0.244 61.055 61.300 -0.001 0.000 1.314 169 I CB 0.328 38.302 38.000 -0.043 0.000 1.423 169 I HN 0.557 nan 8.210 nan 0.000 0.503 170 D N 8.578 129.001 120.400 0.038 0.000 2.662 170 D HA 0.222 4.953 4.640 0.151 0.000 0.228 170 D C -0.628 175.643 176.300 -0.050 0.000 1.090 170 D CA 0.557 54.567 54.000 0.016 0.000 1.118 170 D CB -0.219 40.614 40.800 0.055 0.000 1.129 170 D HN 0.337 nan 8.370 nan 0.000 0.472 171 L N 1.079 122.260 121.223 -0.070 0.000 2.545 171 L HA 0.261 4.692 4.340 0.151 0.000 0.258 171 L C -0.036 176.801 176.870 -0.056 0.000 0.942 171 L CA -0.939 53.843 54.840 -0.097 0.000 0.855 171 L CB 2.369 44.341 42.059 -0.145 0.000 1.374 171 L HN -0.212 nan 8.230 nan 0.000 0.411 172 K N 3.183 123.528 120.400 -0.091 0.000 2.219 172 K HA 0.475 4.885 4.320 0.151 0.000 0.280 172 K C -1.140 175.417 176.600 -0.072 0.000 1.104 172 K CA -0.217 56.002 56.287 -0.114 0.000 0.925 172 K CB 0.250 32.639 32.500 -0.185 0.000 1.261 172 K HN 0.439 nan 8.250 nan 0.000 0.445 173 L N 4.070 125.306 121.223 0.022 0.000 2.262 173 L HA 0.231 4.661 4.340 0.151 0.000 0.288 173 L C 0.201 177.130 176.870 0.100 0.000 1.035 173 L CA -0.511 54.405 54.840 0.126 0.000 0.820 173 L CB 1.488 43.622 42.059 0.125 0.000 1.204 173 L HN 0.649 nan 8.230 nan 0.000 0.424 174 S N 0.539 116.299 115.700 0.099 0.000 2.652 174 S HA 0.227 4.788 4.470 0.151 0.000 0.270 174 S C 1.093 175.817 174.600 0.206 0.000 1.243 174 S CA -0.589 57.664 58.200 0.090 0.000 0.999 174 S CB 0.771 63.982 63.200 0.018 0.000 0.973 174 S HN 0.639 nan 8.310 nan 0.000 0.544 175 H N 0.062 119.142 119.070 0.016 0.000 2.387 175 H HA -0.155 4.491 4.556 0.150 0.000 0.299 175 H C 2.164 177.501 175.328 0.016 0.000 1.099 175 H CA 1.765 57.823 56.048 0.016 0.000 1.315 175 H CB 0.083 29.848 29.762 0.004 0.000 1.380 175 H HN 0.713 nan 8.280 nan 0.000 0.513 176 Q N 1.165 121.052 119.800 0.145 0.000 2.083 176 Q HA -0.036 4.394 4.340 0.151 0.000 0.198 176 Q C 2.418 178.462 176.000 0.073 0.000 0.969 176 Q CA 1.360 57.211 55.803 0.080 0.000 0.838 176 Q CB -0.197 28.573 28.738 0.053 0.000 0.900 176 Q HN 0.384 nan 8.270 nan 0.000 0.436 177 A N 0.453 123.342 122.820 0.114 0.000 1.908 177 A HA -0.168 4.243 4.320 0.151 0.000 0.218 177 A C 2.130 179.757 177.584 0.072 0.000 1.181 177 A CA 1.624 53.751 52.037 0.149 0.000 0.627 177 A CB -0.811 18.387 19.000 0.330 0.000 0.818 177 A HN 0.495 nan 8.150 nan 0.000 0.445 178 I N -0.293 120.332 120.570 0.091 0.000 2.179 178 I HA -0.287 3.974 4.170 0.151 0.000 0.242 178 I C 2.981 179.036 176.117 -0.103 0.000 1.088 178 I CA 1.091 62.409 61.300 0.029 0.000 1.357 178 I CB -0.343 37.706 38.000 0.080 0.000 1.051 178 I HN 0.355 nan 8.210 nan 0.000 0.409 179 A N 0.381 123.172 122.820 -0.048 0.000 1.940 179 A HA -0.242 4.169 4.320 0.151 0.000 0.219 179 A C 2.144 179.670 177.584 -0.097 0.000 1.176 179 A CA 1.790 53.785 52.037 -0.070 0.000 0.631 179 A CB -0.631 18.353 19.000 -0.027 0.000 0.814 179 A HN 0.494 nan 8.150 nan 0.000 0.446 180 E N -0.630 119.523 120.200 -0.077 0.000 2.418 180 E HA 0.061 4.501 4.350 0.151 0.000 0.197 180 E C 1.906 178.414 176.600 -0.155 0.000 1.026 180 E CA 0.536 56.886 56.400 -0.083 0.000 0.862 180 E CB -0.120 29.560 29.700 -0.033 0.000 0.799 180 E HN 0.658 nan 8.360 nan 0.000 0.518 181 A N 1.202 123.862 122.820 -0.267 0.000 2.014 181 A HA 0.064 4.475 4.320 0.151 0.000 0.210 181 A C 1.969 179.247 177.584 -0.510 0.000 1.188 181 A CA 0.165 51.931 52.037 -0.451 0.000 0.731 181 A CB -0.112 18.435 19.000 -0.756 0.000 0.858 181 A HN 0.306 nan 8.150 nan 0.000 0.464 182 I N -4.531 115.767 120.570 -0.453 0.000 3.927 182 I HA 0.525 4.786 4.170 0.151 0.000 0.332 182 I C 0.870 176.879 176.117 -0.179 0.000 1.485 182 I CA 0.187 61.285 61.300 -0.338 0.000 1.131 182 I CB 0.023 37.820 38.000 -0.338 0.000 1.092 182 I HN 0.257 nan 8.210 nan 0.000 0.410 183 G N 1.928 110.636 108.800 -0.153 0.000 2.359 183 G HA2 -0.244 3.807 3.960 0.151 0.000 0.298 183 G HA3 -0.244 3.807 3.960 0.151 0.000 0.298 183 G C -0.112 174.741 174.900 -0.078 0.000 1.030 183 G CA 0.604 45.646 45.100 -0.096 0.000 1.149 183 G HN 0.709 nan 8.290 nan 0.000 0.512 184 S N -1.171 114.481 115.700 -0.080 0.000 2.661 184 S HA 0.870 5.431 4.470 0.151 0.000 0.285 184 S C 0.424 174.995 174.600 -0.049 0.000 1.138 184 S CA 0.488 58.651 58.200 -0.061 0.000 0.855 184 S CB 1.516 64.676 63.200 -0.066 0.000 1.136 184 S HN 1.532 nan 8.310 nan 0.000 0.484 185 T N 0.107 114.639 114.554 -0.036 0.000 2.910 185 T HA 0.316 4.756 4.350 0.151 0.000 0.293 185 T C 1.377 176.068 174.700 -0.015 0.000 1.015 185 T CA -0.372 61.713 62.100 -0.024 0.000 1.094 185 T CB 0.925 69.782 68.868 -0.017 0.000 0.968 185 T HN 0.818 nan 8.240 nan 0.000 0.521 186 R N 1.453 121.954 120.500 0.002 0.000 2.112 186 R HA -0.132 4.299 4.340 0.151 0.000 0.242 186 R C 1.848 178.167 176.300 0.032 0.000 1.137 186 R CA 2.086 58.204 56.100 0.030 0.000 0.944 186 R CB -1.079 29.248 30.300 0.045 0.000 0.857 186 R HN 0.589 nan 8.270 nan 0.000 0.435 187 V N 0.924 120.852 119.914 0.023 0.000 2.324 187 V HA -0.274 3.937 4.120 0.151 0.000 0.250 187 V C 2.332 178.428 176.094 0.004 0.000 1.060 187 V CA 2.453 64.767 62.300 0.023 0.000 1.042 187 V CB -0.651 31.180 31.823 0.014 0.000 0.650 187 V HN 0.559 nan 8.190 nan 0.000 0.450 188 T N -0.531 114.016 114.554 -0.011 0.000 2.777 188 T HA -0.132 4.309 4.350 0.151 0.000 0.266 188 T C 1.933 176.604 174.700 -0.049 0.000 1.040 188 T CA 1.456 63.542 62.100 -0.023 0.000 1.141 188 T CB -0.128 68.726 68.868 -0.022 0.000 0.868 188 T HN 0.270 nan 8.240 nan 0.000 0.444 189 V N 1.747 121.620 119.914 -0.068 0.000 2.392 189 V HA -0.203 4.008 4.120 0.151 0.000 0.249 189 V C 2.734 178.673 176.094 -0.258 0.000 1.059 189 V CA 2.059 64.275 62.300 -0.139 0.000 1.051 189 V CB -1.061 30.683 31.823 -0.131 0.000 0.658 189 V HN 0.565 nan 8.190 nan 0.000 0.455 190 T N -0.377 114.060 114.554 -0.196 0.000 2.674 190 T HA -0.256 4.185 4.350 0.151 0.000 0.265 190 T C 2.014 176.668 174.700 -0.077 0.000 1.039 190 T CA 1.862 63.868 62.100 -0.157 0.000 1.150 190 T CB -0.292 68.660 68.868 0.140 0.000 0.864 190 T HN 0.419 nan 8.240 nan 0.000 0.427 191 R N 0.657 121.136 120.500 -0.036 0.000 2.083 191 R HA -0.035 4.396 4.340 0.151 0.000 0.237 191 R C 2.393 178.676 176.300 -0.027 0.000 1.137 191 R CA 1.254 57.345 56.100 -0.016 0.000 0.951 191 R CB -0.469 29.827 30.300 -0.006 0.000 0.851 191 R HN 0.362 nan 8.270 nan 0.000 0.434 192 L N 0.457 121.651 121.223 -0.047 0.000 2.027 192 L HA -0.182 4.249 4.340 0.151 0.000 0.206 192 L C 2.492 179.334 176.870 -0.047 0.000 1.074 192 L CA 1.153 55.971 54.840 -0.036 0.000 0.745 192 L CB -0.416 41.619 42.059 -0.040 0.000 0.898 192 L HN 0.266 nan 8.230 nan 0.000 0.433 193 L N -0.428 120.735 121.223 -0.100 0.000 2.127 193 L HA -0.158 4.272 4.340 0.151 0.000 0.211 193 L C 2.638 179.486 176.870 -0.037 0.000 1.089 193 L CA 1.272 56.053 54.840 -0.098 0.000 0.757 193 L CB -1.077 40.861 42.059 -0.201 0.000 0.899 193 L HN 0.346 nan 8.230 nan 0.000 0.434 194 G N -0.258 108.530 108.800 -0.021 0.000 2.433 194 G HA2 -0.268 3.782 3.960 0.151 0.000 0.216 194 G HA3 -0.268 3.782 3.960 0.151 0.000 0.216 194 G C 1.130 176.042 174.900 0.021 0.000 1.186 194 G CA 0.918 46.028 45.100 0.016 0.000 0.779 194 G HN 0.295 nan 8.290 nan 0.000 0.543 195 D N 0.584 120.993 120.400 0.016 0.000 2.104 195 D HA -0.091 4.640 4.640 0.151 0.000 0.194 195 D C 2.624 178.948 176.300 0.039 0.000 0.994 195 D CA 0.535 54.552 54.000 0.029 0.000 0.830 195 D CB -0.398 40.419 40.800 0.030 0.000 0.959 195 D HN 0.280 nan 8.370 nan 0.000 0.452 196 L N 0.261 121.500 121.223 0.027 0.000 2.083 196 L HA -0.150 4.281 4.340 0.151 0.000 0.209 196 L C 2.657 179.548 176.870 0.035 0.000 1.083 196 L CA 1.073 55.929 54.840 0.028 0.000 0.752 196 L CB -0.179 41.870 42.059 -0.015 0.000 0.899 196 L HN -0.009 nan 8.230 nan 0.000 0.433 197 R N -0.223 120.296 120.500 0.031 0.000 2.057 197 R HA -0.107 4.324 4.340 0.151 0.000 0.229 197 R C 2.128 178.477 176.300 0.082 0.000 1.136 197 R CA 1.048 57.183 56.100 0.058 0.000 0.952 197 R CB -0.189 30.142 30.300 0.052 0.000 0.848 197 R HN 0.346 nan 8.270 nan 0.000 0.430 198 E N 0.498 120.736 120.200 0.062 0.000 2.267 198 E HA -0.119 4.322 4.350 0.151 0.000 0.197 198 E C 1.205 177.843 176.600 0.064 0.000 0.998 198 E CA 1.008 57.442 56.400 0.058 0.000 0.830 198 E CB -0.000 29.726 29.700 0.043 0.000 0.751 198 E HN 0.179 nan 8.360 nan 0.000 0.491 199 S N -0.074 115.670 115.700 0.074 0.000 2.660 199 S HA 0.121 4.682 4.470 0.151 0.000 0.227 199 S C 0.815 175.486 174.600 0.117 0.000 0.948 199 S CA 0.605 58.854 58.200 0.082 0.000 0.948 199 S CB 0.208 63.456 63.200 0.081 0.000 0.779 199 S HN 0.403 nan 8.310 nan 0.000 0.487 200 K N 0.744 121.234 120.400 0.150 0.000 3.071 200 K HA -0.202 4.209 4.320 0.151 0.000 0.262 200 K C 0.553 177.386 176.600 0.388 0.000 0.977 200 K CA 1.480 57.917 56.287 0.251 0.000 0.721 200 K CB -2.898 29.681 32.500 0.132 0.000 1.293 200 K HN 0.552 nan 8.250 nan 0.000 0.475 201 L N -1.766 119.612 121.223 0.258 0.000 2.500 201 L HA 0.422 4.853 4.340 0.151 0.000 0.219 201 L C 1.321 178.060 176.870 -0.218 0.000 1.057 201 L CA 0.802 55.734 54.840 0.153 0.000 0.854 201 L CB 0.329 42.438 42.059 0.084 0.000 1.078 201 L HN 0.748 nan 8.230 nan 0.000 0.480 202 I N -3.679 116.693 120.570 -0.330 0.000 3.174 202 I HA 0.879 5.139 4.170 0.151 0.000 0.313 202 I C -0.990 174.855 176.117 -0.453 0.000 1.155 202 I CA -0.962 59.936 61.300 -0.670 0.000 0.977 202 I CB 2.179 39.980 38.000 -0.332 0.000 1.248 202 I HN -0.225 nan 8.210 nan 0.000 0.453 203 A N 3.176 125.754 122.820 -0.403 0.000 2.475 203 A HA 0.879 5.290 4.320 0.151 0.000 0.301 203 A C -1.121 176.446 177.584 -0.027 0.000 1.059 203 A CA -0.600 51.413 52.037 -0.040 0.000 0.710 203 A CB 1.477 20.585 19.000 0.181 0.000 1.288 203 A HN 0.679 nan 8.150 nan 0.000 0.408 204 I N 2.574 123.169 120.570 0.042 0.000 2.418 204 I HA 0.365 4.626 4.170 0.151 0.000 0.287 204 I C -0.471 175.716 176.117 0.118 0.000 1.008 204 I CA -0.312 61.020 61.300 0.054 0.000 1.104 204 I CB 1.722 39.751 38.000 0.050 0.000 1.264 204 I HN 0.784 nan 8.210 nan 0.000 0.438 205 H N 6.841 125.916 119.070 0.008 0.000 2.609 205 H HA 0.238 4.885 4.556 0.151 0.000 0.344 205 H C -0.247 175.079 175.328 -0.004 0.000 1.040 205 H CA -0.765 55.288 56.048 0.008 0.000 1.216 205 H CB 1.443 31.213 29.762 0.014 0.000 1.529 205 H HN 0.597 nan 8.280 nan 0.000 0.519 206 K N 3.446 123.447 120.400 -0.665 0.000 3.077 206 K HA -0.279 4.132 4.320 0.151 0.000 0.264 206 K C 0.474 176.931 176.600 -0.239 0.000 1.008 206 K CA 1.242 57.215 56.287 -0.523 0.000 0.740 206 K CB -0.902 31.193 32.500 -0.676 0.000 1.273 206 K HN 0.906 nan 8.250 nan 0.000 0.477 207 K N -2.033 118.278 120.400 -0.149 0.000 3.583 207 K HA -0.201 4.209 4.320 0.151 0.000 0.287 207 K C -0.869 175.705 176.600 -0.042 0.000 1.269 207 K CA 1.846 58.086 56.287 -0.078 0.000 0.998 207 K CB -0.652 31.788 32.500 -0.098 0.000 1.284 207 K HN 0.518 nan 8.250 nan 0.000 0.472 208 R N 0.957 121.433 120.500 -0.039 0.000 2.254 208 R HA 0.416 4.846 4.340 0.151 0.000 0.318 208 R C -0.008 176.291 176.300 -0.001 0.000 1.031 208 R CA -0.445 55.647 56.100 -0.013 0.000 0.905 208 R CB 0.713 31.015 30.300 0.003 0.000 1.050 208 R HN 0.141 nan 8.270 nan 0.000 0.456 209 I N 2.254 122.811 120.570 -0.022 0.000 2.395 209 I HA 0.164 4.425 4.170 0.151 0.000 0.289 209 I C 0.166 176.237 176.117 -0.078 0.000 1.023 209 I CA -0.089 61.179 61.300 -0.052 0.000 1.350 209 I CB 1.615 39.572 38.000 -0.072 0.000 1.409 209 I HN 0.455 nan 8.210 nan 0.000 0.507 210 T N 5.921 120.401 114.554 -0.122 0.000 2.792 210 T HA 0.319 4.760 4.350 0.151 0.000 0.280 210 T C -0.483 174.004 174.700 -0.355 0.000 0.990 210 T CA -0.443 61.565 62.100 -0.153 0.000 0.960 210 T CB 1.815 70.647 68.868 -0.060 0.000 0.939 210 T HN 0.413 nan 8.240 nan 0.000 0.439 211 V N 4.809 124.557 119.914 -0.277 0.000 2.394 211 V HA 0.466 4.677 4.120 0.151 0.000 0.282 211 V C 0.166 176.143 176.094 -0.195 0.000 1.031 211 V CA -0.346 61.752 62.300 -0.337 0.000 0.881 211 V CB 0.244 31.947 31.823 -0.201 0.000 0.982 211 V HN 0.804 nan 8.190 nan 0.000 0.451 212 F N 3.870 123.816 119.950 -0.007 0.000 2.149 212 F HA 0.257 4.875 4.527 0.153 0.000 0.294 212 F C 1.445 177.244 175.800 -0.002 0.000 1.095 212 F CA 0.964 58.963 58.000 -0.002 0.000 1.276 212 F CB -0.235 38.768 39.000 0.004 0.000 1.023 212 F HN 0.612 nan 8.300 nan 0.000 0.480 213 N N -0.092 118.711 118.700 0.172 0.000 2.727 213 N HA 0.243 5.074 4.740 0.151 0.000 0.252 213 N C -2.354 173.183 175.510 0.046 0.000 1.283 213 N CA -2.089 51.021 53.050 0.100 0.000 0.782 213 N CB 0.983 39.535 38.487 0.108 0.000 1.199 213 N HN -0.205 nan 8.380 nan 0.000 0.520 214 P HA -0.136 nan 4.420 nan 0.000 0.215 214 P C 1.425 178.724 177.300 -0.002 0.000 1.157 214 P CA 0.863 63.951 63.100 -0.019 0.000 0.868 214 P CB 0.487 32.168 31.700 -0.031 0.000 0.788 215 V N -0.134 119.787 119.914 0.012 0.000 2.469 215 V HA -0.272 3.939 4.120 0.151 0.000 0.251 215 V C 2.408 178.524 176.094 0.036 0.000 1.064 215 V CA 2.174 64.486 62.300 0.019 0.000 1.066 215 V CB -1.780 30.055 31.823 0.019 0.000 0.667 215 V HN 0.121 nan 8.190 nan 0.000 0.461 216 A N -0.046 122.803 122.820 0.048 0.000 1.826 216 A HA -0.117 4.294 4.320 0.151 0.000 0.214 216 A C 2.130 179.773 177.584 0.099 0.000 1.212 216 A CA 1.677 53.755 52.037 0.069 0.000 0.605 216 A CB -0.779 18.266 19.000 0.075 0.000 0.861 216 A HN 0.377 nan 8.150 nan 0.000 0.447 217 L N 0.332 121.609 121.223 0.090 0.000 2.034 217 L HA -0.240 4.191 4.340 0.151 0.000 0.217 217 L C 2.690 179.616 176.870 0.093 0.000 1.077 217 L CA 2.657 57.555 54.840 0.097 0.000 0.769 217 L CB -0.762 41.273 42.059 -0.039 0.000 0.890 217 L HN 0.424 nan 8.230 nan 0.000 0.435 218 S N -1.758 113.959 115.700 0.029 0.000 2.382 218 S HA -0.228 4.333 4.470 0.151 0.000 0.228 218 S C 1.889 176.550 174.600 0.101 0.000 1.027 218 S CA 1.664 59.881 58.200 0.028 0.000 0.991 218 S CB -0.122 63.081 63.200 0.005 0.000 0.823 218 S HN 0.687 nan 8.310 nan 0.000 0.469 219 Q N -0.049 119.815 119.800 0.108 0.000 2.204 219 Q HA -0.004 4.427 4.340 0.151 0.000 0.198 219 Q C 2.303 178.385 176.000 0.137 0.000 0.946 219 Q CA 0.832 56.698 55.803 0.104 0.000 0.859 219 Q CB -0.226 28.553 28.738 0.069 0.000 0.946 219 Q HN 0.678 nan 8.270 nan 0.000 0.474 220 Q N 0.111 120.026 119.800 0.191 0.000 2.197 220 Q HA -0.198 4.232 4.340 0.151 0.000 0.207 220 Q C 1.063 177.121 176.000 0.096 0.000 0.984 220 Q CA 1.582 57.486 55.803 0.168 0.000 0.869 220 Q CB 0.090 28.988 28.738 0.267 0.000 0.906 220 Q HN 0.344 nan 8.270 nan 0.000 0.426 221 F N -1.392 118.565 119.950 0.013 0.000 2.485 221 F HA 0.231 4.850 4.527 0.154 0.000 0.274 221 F C 1.206 177.030 175.800 0.039 0.000 0.963 221 F CA 0.145 58.157 58.000 0.021 0.000 1.169 221 F CB 0.118 39.119 39.000 0.002 0.000 1.145 221 F HN 0.023 nan 8.300 nan 0.000 0.682 222 S N 0.000 115.858 115.700 0.263 0.000 2.498 222 S HA 0.000 4.561 4.470 0.151 0.000 0.327 222 S CA 0.000 58.300 58.200 0.167 0.000 1.107 222 S CB 0.000 63.270 63.200 0.116 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517