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 2jix_1_E DATA FIRST_RESID 8 DATA SEQUENCE DPKFESKAAL LAARGPEELL cFTERLEDLV cFWEEAASAG VGPGNYSFSY DATA SEQUENCE QLEDEPWKLc RLHQAPTARG AVRFWcSLPT ADTSSFVPLE LRVTAASGAP DATA SEQUENCE RYHRVIHINE VVLLDAPVGL VARLADESGH VVLRWLPPPE TPMTSHIRYE DATA SEQUENCE VDVSAGNGAG SVQRVEILEG RTECVLSNLR GRTRYTFAVR ARMAEPSFGG DATA SEQUENCE FWSAWSEPVS LLTPSDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.294 176.300 -0.009 0.000 2.045 8 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 8 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 9 P HA -0.123 nan 4.420 nan 0.000 0.219 9 P C 1.047 178.333 177.300 -0.022 0.000 1.146 9 P CA 0.965 64.057 63.100 -0.013 0.000 0.808 9 P CB 0.449 32.142 31.700 -0.013 0.000 0.779 10 K N -1.044 119.351 120.400 -0.010 0.000 2.147 10 K HA -0.135 4.181 4.320 -0.006 0.000 0.205 10 K C 1.946 178.519 176.600 -0.046 0.000 1.049 10 K CA 0.953 57.226 56.287 -0.024 0.000 0.936 10 K CB -0.750 31.752 32.500 0.004 0.000 0.722 10 K HN 0.069 nan 8.250 nan 0.000 0.446 11 F N 2.582 122.436 119.950 -0.159 0.000 2.065 11 F HA -0.283 4.240 4.527 -0.006 0.000 0.298 11 F C 1.715 177.346 175.800 -0.282 0.000 1.112 11 F CA 1.794 59.663 58.000 -0.218 0.000 1.212 11 F CB -0.239 38.538 39.000 -0.373 0.000 0.975 11 F HN -0.032 nan 8.300 nan 0.000 0.476 12 E N 0.405 120.309 120.200 -0.493 0.000 2.097 12 E HA -0.227 4.120 4.350 -0.006 0.000 0.196 12 E C 2.499 178.786 176.600 -0.522 0.000 1.000 12 E CA 1.977 58.025 56.400 -0.586 0.000 0.804 12 E CB -0.540 28.999 29.700 -0.267 0.000 0.740 12 E HN 0.597 nan 8.360 nan 0.000 0.454 13 S N 0.411 115.894 115.700 -0.362 0.000 2.357 13 S HA -0.149 4.318 4.470 -0.006 0.000 0.221 13 S C 1.807 176.200 174.600 -0.345 0.000 1.031 13 S CA 0.994 59.026 58.200 -0.280 0.000 0.982 13 S CB -0.221 62.871 63.200 -0.180 0.000 0.853 13 S HN 0.078 nan 8.310 nan 0.000 0.458 14 K N 2.129 122.276 120.400 -0.421 0.000 2.020 14 K HA -0.035 4.282 4.320 -0.006 0.000 0.212 14 K C 2.590 178.810 176.600 -0.634 0.000 1.050 14 K CA 1.435 57.382 56.287 -0.567 0.000 0.929 14 K CB -0.836 31.252 32.500 -0.688 0.000 0.714 14 K HN 0.478 nan 8.250 nan 0.000 0.443 15 A N 1.492 123.809 122.820 -0.839 0.000 1.884 15 A HA -0.260 4.056 4.320 -0.006 0.000 0.219 15 A C 2.422 179.781 177.584 -0.375 0.000 1.197 15 A CA 2.379 53.865 52.037 -0.917 0.000 0.637 15 A CB -1.155 16.880 19.000 -1.610 0.000 0.827 15 A HN 0.392 nan 8.150 nan 0.000 0.450 16 A N -0.628 121.973 122.820 -0.365 0.000 1.908 16 A HA -0.095 4.222 4.320 -0.006 0.000 0.218 16 A C 2.238 179.737 177.584 -0.143 0.000 1.181 16 A CA 1.603 53.522 52.037 -0.197 0.000 0.627 16 A CB -0.662 18.227 19.000 -0.186 0.000 0.818 16 A HN 0.566 nan 8.150 nan 0.000 0.445 17 L N -0.471 120.636 121.223 -0.195 0.000 1.932 17 L HA -0.213 4.123 4.340 -0.006 0.000 0.217 17 L C 2.595 179.373 176.870 -0.152 0.000 1.077 17 L CA 2.021 56.759 54.840 -0.169 0.000 0.765 17 L CB -0.469 41.453 42.059 -0.228 0.000 0.888 17 L HN 0.453 nan 8.230 nan 0.000 0.433 18 L N -0.362 120.734 121.223 -0.212 0.000 2.129 18 L HA -0.238 4.099 4.340 -0.006 0.000 0.212 18 L C 2.804 179.627 176.870 -0.078 0.000 1.087 18 L CA 1.053 55.767 54.840 -0.210 0.000 0.757 18 L CB -0.898 41.003 42.059 -0.263 0.000 0.896 18 L HN 0.402 nan 8.230 nan 0.000 0.434 19 A N 0.585 123.410 122.820 0.009 0.000 1.892 19 A HA -0.156 4.160 4.320 -0.006 0.000 0.218 19 A C 1.934 179.522 177.584 0.008 0.000 1.188 19 A CA 1.497 53.561 52.037 0.044 0.000 0.631 19 A CB -0.773 18.278 19.000 0.086 0.000 0.822 19 A HN 0.374 nan 8.150 nan 0.000 0.447 20 A N -0.471 122.344 122.820 -0.008 0.000 3.065 20 A HA 0.409 4.725 4.320 -0.006 0.000 0.262 20 A C 0.703 178.288 177.584 0.001 0.000 1.901 20 A CA 0.231 52.267 52.037 -0.001 0.000 1.475 20 A CB -0.797 18.200 19.000 -0.005 0.000 0.984 20 A HN 0.449 nan 8.150 nan 0.000 0.618 21 R N -0.159 120.343 120.500 0.004 0.000 2.416 21 R HA 0.269 4.606 4.340 -0.006 0.000 0.247 21 R C 0.238 176.545 176.300 0.011 0.000 1.178 21 R CA 0.267 56.371 56.100 0.008 0.000 1.278 21 R CB 0.232 30.529 30.300 -0.005 0.000 1.386 21 R HN 1.218 nan 8.270 nan 0.000 0.765 22 G N 2.275 111.088 108.800 0.021 0.000 2.636 22 G HA2 -0.141 3.816 3.960 -0.006 0.000 0.261 22 G HA3 -0.141 3.816 3.960 -0.006 0.000 0.261 22 G C -1.401 173.519 174.900 0.034 0.000 1.018 22 G CA -0.640 44.478 45.100 0.031 0.000 1.308 22 G HN 0.189 nan 8.290 nan 0.000 0.514 23 P HA -0.049 nan 4.420 nan 0.000 0.234 23 P C 1.105 178.473 177.300 0.114 0.000 1.162 23 P CA 1.051 64.195 63.100 0.073 0.000 0.759 23 P CB 0.391 32.139 31.700 0.081 0.000 0.813 24 E N -0.682 119.584 120.200 0.111 0.000 2.385 24 E HA 0.016 4.363 4.350 -0.006 0.000 0.194 24 E C 0.662 177.349 176.600 0.146 0.000 1.013 24 E CA 0.453 56.958 56.400 0.173 0.000 0.866 24 E CB -0.250 29.541 29.700 0.152 0.000 0.832 24 E HN 0.228 nan 8.360 nan 0.000 0.500 25 E N 0.549 120.756 120.200 0.012 0.000 2.313 25 E HA 0.098 4.445 4.350 -0.006 0.000 0.276 25 E C -0.304 176.086 176.600 -0.351 0.000 1.031 25 E CA -0.760 55.553 56.400 -0.146 0.000 0.857 25 E CB 0.987 30.633 29.700 -0.090 0.000 1.040 25 E HN 0.035 nan 8.360 nan 0.000 0.408 26 L N 4.424 125.170 121.223 -0.794 0.000 2.534 26 L HA 0.087 4.424 4.340 -0.006 0.000 0.271 26 L C -0.956 175.711 176.870 -0.338 0.000 1.178 26 L CA 0.592 55.035 54.840 -0.662 0.000 0.907 26 L CB -0.143 41.370 42.059 -0.909 0.000 1.164 26 L HN 0.337 nan 8.230 nan 0.000 0.482 27 L N 5.671 126.675 121.223 -0.366 0.000 2.362 27 L HA 0.561 4.897 4.340 -0.006 0.000 0.275 27 L C -0.683 176.108 176.870 -0.131 0.000 0.998 27 L CA -0.565 54.098 54.840 -0.295 0.000 0.820 27 L CB 1.694 43.453 42.059 -0.501 0.000 1.270 27 L HN 0.622 nan 8.230 nan 0.000 0.415 28 c N 2.352 121.019 118.600 0.112 0.000 2.667 28 c HA 0.886 5.452 4.570 -0.006 0.000 0.323 28 c C -0.499 173.843 174.090 0.419 0.000 1.214 28 c CA -0.895 55.570 56.329 0.227 0.000 1.721 28 c CB 1.339 43.940 42.510 0.152 0.000 2.275 28 c HN 0.711 nan 8.230 nan 0.000 0.491 29 F N -0.829 119.267 119.950 0.244 0.000 2.693 29 F HA 0.729 5.253 4.527 -0.006 0.000 0.309 29 F C -0.793 175.112 175.800 0.175 0.000 1.129 29 F CA -0.614 57.540 58.000 0.256 0.000 0.948 29 F CB 1.330 40.484 39.000 0.256 0.000 1.315 29 F HN 0.507 nan 8.300 nan 0.000 0.447 30 T N 0.968 115.686 114.554 0.273 0.000 2.881 30 T HA 0.370 4.716 4.350 -0.006 0.000 0.290 30 T C 0.073 174.903 174.700 0.217 0.000 1.000 30 T CA -0.099 62.078 62.100 0.129 0.000 0.978 30 T CB 1.446 70.342 68.868 0.047 0.000 0.997 30 T HN 0.953 nan 8.240 nan 0.000 0.443 31 E N 4.729 125.040 120.200 0.185 0.000 2.206 31 E HA 0.100 4.447 4.350 -0.006 0.000 0.195 31 E C 1.191 177.848 176.600 0.095 0.000 0.935 31 E CA 0.196 56.706 56.400 0.182 0.000 0.875 31 E CB 0.117 29.947 29.700 0.216 0.000 0.841 31 E HN 0.655 nan 8.360 nan 0.000 0.477 32 R N 0.421 120.962 120.500 0.068 0.000 2.507 32 R HA 0.341 4.677 4.340 -0.006 0.000 0.298 32 R C 0.099 176.423 176.300 0.040 0.000 0.999 32 R CA -0.001 56.126 56.100 0.045 0.000 1.082 32 R CB 0.046 30.369 30.300 0.038 0.000 1.246 32 R HN -0.018 nan 8.270 nan 0.000 0.553 33 L N 0.109 121.358 121.223 0.042 0.000 4.988 33 L HA -0.284 4.052 4.340 -0.006 0.000 0.439 33 L C -0.003 176.881 176.870 0.023 0.000 1.080 33 L CA 1.810 56.670 54.840 0.032 0.000 1.018 33 L CB -1.535 40.552 42.059 0.046 0.000 1.945 33 L HN 0.294 nan 8.230 nan 0.000 0.782 34 E N -1.695 118.518 120.200 0.022 0.000 2.939 34 E HA 0.643 4.990 4.350 -0.006 0.000 0.215 34 E C 0.006 176.607 176.600 0.002 0.000 1.025 34 E CA -0.199 56.211 56.400 0.016 0.000 1.259 34 E CB 0.800 30.513 29.700 0.022 0.000 1.228 34 E HN 0.378 nan 8.360 nan 0.000 0.443 35 D N -0.546 119.847 120.400 -0.011 0.000 3.037 35 D HA 0.465 5.101 4.640 -0.006 0.000 0.347 35 D C -2.073 174.193 176.300 -0.058 0.000 1.437 35 D CA -0.587 53.391 54.000 -0.038 0.000 0.783 35 D CB 0.456 41.227 40.800 -0.048 0.000 1.384 35 D HN 0.138 nan 8.370 nan 0.000 0.478 36 L N 0.493 121.651 121.223 -0.108 0.000 3.077 36 L HA 0.624 4.960 4.340 -0.006 0.000 0.254 36 L C -2.146 174.602 176.870 -0.204 0.000 0.959 36 L CA -0.478 54.277 54.840 -0.140 0.000 1.030 36 L CB 1.141 43.154 42.059 -0.077 0.000 1.679 36 L HN 0.379 nan 8.230 nan 0.000 0.468 37 V N 4.274 124.002 119.914 -0.311 0.000 2.789 37 V HA 0.880 4.997 4.120 -0.006 0.000 0.311 37 V C -1.154 174.925 176.094 -0.024 0.000 1.073 37 V CA -0.213 61.944 62.300 -0.238 0.000 0.921 37 V CB 1.851 33.447 31.823 -0.380 0.000 1.009 37 V HN 1.010 nan 8.190 nan 0.000 0.426 38 c N 6.772 125.467 118.600 0.158 0.000 2.563 38 c HA 0.977 5.544 4.570 -0.006 0.000 0.314 38 c C -0.723 173.707 174.090 0.565 0.000 1.199 38 c CA -0.824 55.698 56.329 0.322 0.000 1.564 38 c CB 0.698 43.402 42.510 0.322 0.000 2.173 38 c HN 1.040 nan 8.230 nan 0.000 0.485 39 F N 0.363 120.561 119.950 0.413 0.000 2.741 39 F HA 0.861 5.384 4.527 -0.006 0.000 0.311 39 F C -1.519 174.585 175.800 0.506 0.000 1.149 39 F CA -1.309 56.967 58.000 0.460 0.000 0.930 39 F CB 0.576 39.818 39.000 0.403 0.000 1.312 39 F HN 0.794 nan 8.300 nan 0.000 0.450 40 W N 0.609 122.110 121.300 0.336 0.000 3.153 40 W HA 0.783 5.439 4.660 -0.006 0.000 0.316 40 W C -2.322 174.361 176.519 0.273 0.000 1.255 40 W CA -0.940 56.509 57.345 0.173 0.000 1.192 40 W CB 1.127 30.708 29.460 0.202 0.000 1.400 40 W HN 0.819 nan 8.180 nan 0.000 0.568 41 E N 1.273 121.655 120.200 0.303 0.000 2.222 41 E HA 0.552 4.898 4.350 -0.006 0.000 0.267 41 E C -1.232 175.498 176.600 0.215 0.000 0.963 41 E CA -1.021 55.453 56.400 0.122 0.000 0.837 41 E CB 2.146 31.920 29.700 0.123 0.000 1.183 41 E HN 0.361 nan 8.360 nan 0.000 0.403 42 E N -0.292 119.958 120.200 0.083 0.000 2.392 42 E HA 0.450 4.796 4.350 -0.006 0.000 0.279 42 E C -0.704 175.951 176.600 0.092 0.000 0.964 42 E CA -0.306 56.191 56.400 0.162 0.000 0.777 42 E CB 1.601 31.408 29.700 0.178 0.000 1.249 42 E HN 0.447 nan 8.360 nan 0.000 0.449 43 A N 2.755 125.655 122.820 0.134 0.000 1.832 43 A HA 0.523 4.840 4.320 -0.006 0.000 0.214 43 A C 0.562 178.191 177.584 0.075 0.000 1.204 43 A CA 1.349 53.442 52.037 0.093 0.000 0.606 43 A CB -0.974 18.087 19.000 0.102 0.000 0.849 43 A HN 1.659 nan 8.150 nan 0.000 0.445 44 A N -2.236 120.652 122.820 0.114 0.000 2.434 44 A HA 0.079 4.395 4.320 -0.006 0.000 0.686 44 A C 0.657 178.288 177.584 0.078 0.000 0.139 44 A CA 0.607 52.708 52.037 0.107 0.000 0.029 44 A CB -1.423 17.614 19.000 0.062 0.000 3.971 44 A HN 0.906 nan 8.150 nan 0.000 0.548 45 S N 0.412 116.162 115.700 0.084 0.000 3.249 45 S HA 0.640 5.107 4.470 -0.006 0.000 0.237 45 S C 1.723 176.359 174.600 0.059 0.000 1.007 45 S CA 1.273 59.511 58.200 0.062 0.000 0.811 45 S CB 0.470 63.704 63.200 0.057 0.000 0.832 45 S HN 2.257 nan 8.310 nan 0.000 0.573 46 A N 0.229 123.090 122.820 0.068 0.000 1.704 46 A HA 0.520 4.837 4.320 -0.006 0.000 0.205 46 A C 1.059 178.687 177.584 0.074 0.000 1.837 46 A CA 0.572 52.645 52.037 0.061 0.000 1.364 46 A CB -0.434 18.593 19.000 0.046 0.000 1.377 46 A HN 0.435 nan 8.150 nan 0.000 0.390 47 G N 1.456 110.303 108.800 0.079 0.000 3.515 47 G HA2 0.546 4.503 3.960 -0.006 0.000 0.288 47 G HA3 0.546 4.503 3.960 -0.006 0.000 0.288 47 G C -0.442 174.531 174.900 0.121 0.000 1.012 47 G CA 0.447 45.596 45.100 0.080 0.000 1.689 47 G HN 1.327 nan 8.290 nan 0.000 0.572 48 V N -1.205 118.816 119.914 0.177 0.000 2.903 48 V HA 0.946 5.062 4.120 -0.006 0.000 0.289 48 V C -0.027 176.286 176.094 0.364 0.000 1.355 48 V CA -0.294 62.186 62.300 0.300 0.000 0.953 48 V CB 1.218 33.335 31.823 0.490 0.000 1.102 48 V HN 0.847 nan 8.190 nan 0.000 0.435 49 G N 2.488 111.503 108.800 0.358 0.000 2.721 49 G HA2 0.868 4.824 3.960 -0.006 0.000 0.296 49 G HA3 0.868 4.824 3.960 -0.006 0.000 0.296 49 G C -3.534 171.515 174.900 0.249 0.000 1.383 49 G CA -1.578 43.734 45.100 0.353 0.000 0.788 49 G HN 0.625 nan 8.290 nan 0.000 0.500 50 P HA 0.338 nan 4.420 nan 0.000 0.271 50 P C 0.727 178.021 177.300 -0.010 0.000 1.220 50 P CA 1.394 64.513 63.100 0.030 0.000 0.768 50 P CB 1.081 32.758 31.700 -0.039 0.000 0.848 51 G N 2.987 111.775 108.800 -0.019 0.000 2.176 51 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.252 51 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.252 51 G C 0.918 175.821 174.900 0.004 0.000 1.024 51 G CA 0.192 45.292 45.100 0.000 0.000 0.755 51 G HN 0.632 nan 8.290 nan 0.000 0.507 52 N N -1.115 117.595 118.700 0.017 0.000 2.454 52 N HA 0.096 4.833 4.740 -0.006 0.000 0.177 52 N C 0.493 175.927 175.510 -0.127 0.000 1.049 52 N CA 0.384 53.417 53.050 -0.027 0.000 0.887 52 N CB 0.437 38.944 38.487 0.033 0.000 1.095 52 N HN 0.504 nan 8.380 nan 0.000 0.446 53 Y N 0.081 120.312 120.300 -0.115 0.000 2.519 53 Y HA 0.451 4.998 4.550 -0.006 0.000 0.324 53 Y C 0.282 176.187 175.900 0.008 0.000 1.214 53 Y CA -0.773 57.301 58.100 -0.043 0.000 1.260 53 Y CB 1.644 40.126 38.460 0.037 0.000 1.311 53 Y HN -0.259 nan 8.280 nan 0.000 0.505 54 S N 1.127 116.946 115.700 0.198 0.000 2.594 54 S HA 0.447 4.913 4.470 -0.006 0.000 0.296 54 S C -1.847 172.877 174.600 0.207 0.000 1.124 54 S CA -0.556 57.738 58.200 0.157 0.000 1.011 54 S CB 0.325 63.555 63.200 0.050 0.000 1.016 54 S HN 0.445 nan 8.310 nan 0.000 0.485 55 F N 3.910 123.948 119.950 0.147 0.000 2.325 55 F HA 0.527 5.050 4.527 -0.006 0.000 0.369 55 F C 0.112 176.066 175.800 0.257 0.000 1.095 55 F CA -0.203 57.916 58.000 0.199 0.000 1.082 55 F CB 0.879 40.014 39.000 0.225 0.000 1.289 55 F HN 0.418 nan 8.300 nan 0.000 0.462 56 S N 5.377 121.209 115.700 0.220 0.000 2.525 56 S HA 0.631 5.097 4.470 -0.006 0.000 0.290 56 S C -1.313 173.698 174.600 0.685 0.000 1.152 56 S CA -0.382 58.079 58.200 0.435 0.000 1.072 56 S CB 1.120 64.425 63.200 0.176 0.000 1.027 56 S HN 0.575 nan 8.310 nan 0.000 0.500 57 Y N 0.077 120.698 120.300 0.536 0.000 2.597 57 Y HA 0.684 5.231 4.550 -0.006 0.000 0.340 57 Y C -0.996 174.795 175.900 -0.182 0.000 1.097 57 Y CA -1.260 56.995 58.100 0.259 0.000 1.037 57 Y CB 1.232 39.863 38.460 0.284 0.000 1.305 57 Y HN 0.565 nan 8.280 nan 0.000 0.463 58 Q N 3.606 123.025 119.800 -0.635 0.000 2.414 58 Q HA 0.496 4.832 4.340 -0.006 0.000 0.256 58 Q C -1.874 173.881 176.000 -0.408 0.000 0.974 58 Q CA -0.452 54.839 55.803 -0.853 0.000 0.723 58 Q CB 1.329 29.109 28.738 -1.598 0.000 1.281 58 Q HN 0.982 nan 8.270 nan 0.000 0.470 59 L N 1.992 123.069 121.223 -0.244 0.000 2.464 59 L HA 0.168 4.505 4.340 -0.006 0.000 0.224 59 L C 0.409 177.206 176.870 -0.122 0.000 1.219 59 L CA -0.314 54.470 54.840 -0.094 0.000 0.831 59 L CB 0.450 42.512 42.059 0.005 0.000 1.284 59 L HN 0.703 nan 8.230 nan 0.000 0.522 60 E N 0.073 120.238 120.200 -0.058 0.000 2.820 60 E HA -0.172 4.174 4.350 -0.006 0.000 0.251 60 E C -0.389 176.176 176.600 -0.058 0.000 0.944 60 E CA 0.258 56.632 56.400 -0.044 0.000 0.955 60 E CB -0.085 29.611 29.700 -0.005 0.000 0.904 60 E HN 0.586 nan 8.360 nan 0.000 0.513 61 D N 0.652 121.014 120.400 -0.064 0.000 2.550 61 D HA -0.268 4.368 4.640 -0.006 0.000 0.169 61 D C -0.400 175.855 176.300 -0.074 0.000 1.466 61 D CA 2.162 56.129 54.000 -0.055 0.000 1.315 61 D CB -0.970 39.813 40.800 -0.029 0.000 1.201 61 D HN 0.760 nan 8.370 nan 0.000 0.420 62 E N 2.160 122.302 120.200 -0.097 0.000 2.404 62 E HA 0.324 4.670 4.350 -0.006 0.000 0.261 62 E C -2.072 174.422 176.600 -0.176 0.000 1.074 62 E CA -1.014 55.315 56.400 -0.117 0.000 0.917 62 E CB 0.636 30.265 29.700 -0.118 0.000 0.965 62 E HN 0.221 nan 8.360 nan 0.000 0.433 63 P HA 0.062 nan 4.420 nan 0.000 0.281 63 P C -0.931 176.263 177.300 -0.176 0.000 1.281 63 P CA -0.624 62.404 63.100 -0.120 0.000 0.811 63 P CB 0.443 32.127 31.700 -0.026 0.000 1.154 64 W N 0.862 122.091 121.300 -0.117 0.000 2.347 64 W HA 0.129 4.786 4.660 -0.006 0.000 0.333 64 W C 1.026 177.445 176.519 -0.167 0.000 1.383 64 W CA 0.518 57.777 57.345 -0.144 0.000 1.283 64 W CB 0.200 29.609 29.460 -0.084 0.000 1.253 64 W HN 0.164 nan 8.180 nan 0.000 0.563 65 K N 2.858 123.252 120.400 -0.011 0.000 2.328 65 K HA 0.566 4.882 4.320 -0.006 0.000 0.246 65 K C -1.255 175.467 176.600 0.203 0.000 0.955 65 K CA -1.279 54.988 56.287 -0.034 0.000 0.817 65 K CB 1.871 34.193 32.500 -0.297 0.000 1.208 65 K HN 0.293 nan 8.250 nan 0.000 0.432 66 L N 1.867 123.225 121.223 0.225 0.000 2.325 66 L HA 0.451 4.787 4.340 -0.006 0.000 0.279 66 L C -1.086 175.982 176.870 0.330 0.000 1.054 66 L CA -0.285 54.720 54.840 0.275 0.000 0.804 66 L CB 1.317 43.471 42.059 0.160 0.000 1.200 66 L HN 0.719 nan 8.230 nan 0.000 0.436 67 c N 5.398 124.213 118.600 0.359 0.000 2.417 67 c HA 0.490 5.057 4.570 -0.006 0.000 0.324 67 c C 0.152 174.296 174.090 0.090 0.000 1.240 67 c CA -0.932 55.527 56.329 0.217 0.000 1.632 67 c CB 1.109 43.682 42.510 0.105 0.000 2.241 67 c HN 0.965 nan 8.230 nan 0.000 0.499 68 R N 5.486 125.991 120.500 0.008 0.000 2.343 68 R HA 0.345 4.681 4.340 -0.006 0.000 0.326 68 R C -0.664 175.548 176.300 -0.146 0.000 1.055 68 R CA -0.113 55.940 56.100 -0.078 0.000 0.961 68 R CB 0.152 30.383 30.300 -0.116 0.000 0.978 68 R HN 0.798 nan 8.270 nan 0.000 0.443 69 L N 4.553 125.692 121.223 -0.141 0.000 2.395 69 L HA 0.247 4.584 4.340 -0.006 0.000 0.269 69 L C -0.232 176.427 176.870 -0.351 0.000 1.133 69 L CA -0.401 54.354 54.840 -0.142 0.000 0.812 69 L CB 0.928 42.972 42.059 -0.025 0.000 1.125 69 L HN 0.708 nan 8.230 nan 0.000 0.452 70 H N 0.481 119.200 119.070 -0.585 0.000 2.622 70 H HA 0.430 4.982 4.556 -0.006 0.000 0.363 70 H C -0.627 174.541 175.328 -0.265 0.000 1.151 70 H CA -0.674 54.993 56.048 -0.635 0.000 1.184 70 H CB 1.690 30.593 29.762 -1.431 0.000 1.643 70 H HN 0.451 nan 8.280 nan 0.000 0.531 71 Q N 1.447 121.297 119.800 0.084 0.000 2.301 71 Q HA 0.812 5.149 4.340 -0.006 0.000 0.267 71 Q C -1.589 174.472 176.000 0.101 0.000 1.035 71 Q CA -1.285 54.556 55.803 0.063 0.000 0.856 71 Q CB 1.785 30.582 28.738 0.098 0.000 1.337 71 Q HN 0.788 nan 8.270 nan 0.000 0.450 72 A N 3.526 126.360 122.820 0.023 0.000 2.512 72 A HA 0.461 4.777 4.320 -0.006 0.000 0.290 72 A C -2.841 174.733 177.584 -0.017 0.000 1.041 72 A CA -1.072 51.018 52.037 0.087 0.000 0.911 72 A CB 0.996 20.152 19.000 0.260 0.000 1.407 72 A HN 0.633 nan 8.150 nan 0.000 0.398 73 P HA 0.299 nan 4.420 nan 0.000 0.268 73 P C 0.414 177.690 177.300 -0.041 0.000 1.208 73 P CA 0.460 63.531 63.100 -0.048 0.000 0.777 73 P CB 0.682 32.367 31.700 -0.026 0.000 0.875 74 T N -1.914 112.610 114.554 -0.050 0.000 2.950 74 T HA 0.615 4.962 4.350 -0.006 0.000 0.288 74 T C 1.234 175.909 174.700 -0.043 0.000 1.035 74 T CA -0.297 61.770 62.100 -0.054 0.000 1.028 74 T CB 1.385 70.217 68.868 -0.059 0.000 1.109 74 T HN 0.266 nan 8.240 nan 0.000 0.514 75 A N 1.971 124.762 122.820 -0.049 0.000 1.859 75 A HA -0.211 4.106 4.320 -0.006 0.000 0.218 75 A C 2.378 179.945 177.584 -0.029 0.000 1.209 75 A CA 2.285 54.298 52.037 -0.039 0.000 0.639 75 A CB -1.051 17.920 19.000 -0.047 0.000 0.835 75 A HN 0.966 nan 8.150 nan 0.000 0.450 76 R N -0.464 120.019 120.500 -0.028 0.000 2.249 76 R HA 0.001 4.337 4.340 -0.006 0.000 0.230 76 R C 1.196 177.488 176.300 -0.013 0.000 1.121 76 R CA 1.598 57.688 56.100 -0.017 0.000 0.997 76 R CB -1.215 29.078 30.300 -0.013 0.000 0.867 76 R HN 1.434 nan 8.270 nan 0.000 0.465 77 G N 0.108 108.897 108.800 -0.018 0.000 2.140 77 G HA2 -0.181 3.776 3.960 -0.006 0.000 0.211 77 G HA3 -0.181 3.776 3.960 -0.006 0.000 0.211 77 G C 0.186 175.077 174.900 -0.015 0.000 1.013 77 G CA 0.138 45.228 45.100 -0.015 0.000 0.705 77 G HN 0.778 nan 8.290 nan 0.000 0.508 78 A N -1.209 121.598 122.820 -0.022 0.000 2.336 78 A HA 0.911 5.227 4.320 -0.006 0.000 0.291 78 A C 0.483 178.022 177.584 -0.075 0.000 1.266 78 A CA -0.004 52.016 52.037 -0.028 0.000 0.891 78 A CB 1.216 20.209 19.000 -0.011 0.000 1.366 78 A HN 1.164 nan 8.150 nan 0.000 0.507 79 V N 0.074 119.912 119.914 -0.128 0.000 2.630 79 V HA 0.559 4.675 4.120 -0.006 0.000 0.305 79 V C 0.138 176.031 176.094 -0.335 0.000 1.046 79 V CA -0.548 61.587 62.300 -0.276 0.000 0.934 79 V CB 1.533 33.092 31.823 -0.441 0.000 1.003 79 V HN 0.848 nan 8.190 nan 0.000 0.451 80 R N 3.528 123.820 120.500 -0.347 0.000 2.409 80 R HA 0.494 4.831 4.340 -0.006 0.000 0.313 80 R C -1.736 174.373 176.300 -0.317 0.000 0.953 80 R CA -0.459 55.499 56.100 -0.237 0.000 0.849 80 R CB 0.892 31.178 30.300 -0.024 0.000 1.171 80 R HN 0.485 nan 8.270 nan 0.000 0.458 81 F N 5.051 124.750 119.950 -0.418 0.000 2.385 81 F HA 0.511 5.034 4.527 -0.006 0.000 0.336 81 F C 0.166 175.881 175.800 -0.141 0.000 1.100 81 F CA -0.108 57.568 58.000 -0.540 0.000 1.116 81 F CB 0.919 39.092 39.000 -1.379 0.000 1.166 81 F HN 0.431 nan 8.300 nan 0.000 0.511 82 W N 2.063 123.396 121.300 0.054 0.000 3.042 82 W HA 0.645 5.301 4.660 -0.006 0.000 0.342 82 W C -1.871 174.636 176.519 -0.020 0.000 1.240 82 W CA -2.002 55.390 57.345 0.079 0.000 1.166 82 W CB 1.122 30.596 29.460 0.023 0.000 1.469 82 W HN 0.824 nan 8.180 nan 0.000 0.579 83 c N 1.949 120.583 118.600 0.056 0.000 3.181 83 c HA 0.725 5.292 4.570 -0.006 0.000 0.362 83 c C -0.604 173.362 174.090 -0.207 0.000 1.125 83 c CA -0.021 56.149 56.329 -0.266 0.000 1.265 83 c CB 1.072 43.207 42.510 -0.626 0.000 1.632 83 c HN 0.963 nan 8.230 nan 0.000 0.525 84 S N 4.626 120.207 115.700 -0.199 0.000 2.566 84 S HA 0.895 5.361 4.470 -0.006 0.000 0.298 84 S C -1.072 173.392 174.600 -0.227 0.000 1.083 84 S CA -0.754 57.338 58.200 -0.180 0.000 0.978 84 S CB 1.425 64.564 63.200 -0.101 0.000 1.073 84 S HN 0.966 nan 8.310 nan 0.000 0.491 85 L N 0.658 121.752 121.223 -0.216 0.000 2.354 85 L HA 0.556 4.892 4.340 -0.006 0.000 0.269 85 L C -2.547 174.277 176.870 -0.076 0.000 1.005 85 L CA -2.815 51.881 54.840 -0.239 0.000 0.819 85 L CB 1.789 43.625 42.059 -0.372 0.000 1.311 85 L HN 0.426 nan 8.230 nan 0.000 0.423 86 P HA -0.159 nan 4.420 nan 0.000 0.143 86 P C 0.828 178.145 177.300 0.028 0.000 0.769 86 P CA 0.706 63.842 63.100 0.060 0.000 1.101 86 P CB -0.173 31.604 31.700 0.128 0.000 1.400 87 T N 1.585 116.146 114.554 0.011 0.000 2.624 87 T HA -0.330 4.016 4.350 -0.006 0.000 0.266 87 T C 1.640 176.353 174.700 0.021 0.000 1.050 87 T CA 2.256 64.361 62.100 0.009 0.000 1.163 87 T CB -0.297 68.576 68.868 0.008 0.000 0.861 87 T HN 0.455 nan 8.240 nan 0.000 0.443 88 A N 1.807 124.644 122.820 0.029 0.000 1.843 88 A HA -0.062 4.254 4.320 -0.006 0.000 0.213 88 A C 2.105 179.711 177.584 0.036 0.000 1.202 88 A CA 1.537 53.593 52.037 0.031 0.000 0.607 88 A CB -0.646 18.373 19.000 0.031 0.000 0.847 88 A HN 0.417 nan 8.150 nan 0.000 0.445 89 D N 0.899 121.324 120.400 0.042 0.000 2.218 89 D HA -0.058 4.578 4.640 -0.006 0.000 0.204 89 D C 0.695 177.022 176.300 0.045 0.000 0.976 89 D CA 1.328 55.355 54.000 0.044 0.000 0.853 89 D CB -1.174 39.658 40.800 0.054 0.000 0.939 89 D HN 0.503 nan 8.370 nan 0.000 0.481 90 T N 0.092 114.672 114.554 0.043 0.000 2.642 90 T HA 0.094 4.440 4.350 -0.006 0.000 0.258 90 T C 0.305 175.025 174.700 0.034 0.000 1.022 90 T CA -0.085 62.035 62.100 0.033 0.000 1.266 90 T CB -0.044 68.834 68.868 0.017 0.000 0.987 90 T HN -0.238 nan 8.240 nan 0.000 0.518 91 S N 3.453 119.178 115.700 0.041 0.000 2.577 91 S HA 0.408 4.875 4.470 -0.006 0.000 0.294 91 S C 0.578 175.213 174.600 0.060 0.000 1.161 91 S CA -0.780 57.458 58.200 0.063 0.000 1.143 91 S CB 0.679 63.923 63.200 0.072 0.000 0.991 91 S HN 0.799 nan 8.310 nan 0.000 0.475 92 S N 1.816 117.519 115.700 0.006 0.000 2.564 92 S HA 0.171 4.637 4.470 -0.006 0.000 0.263 92 S C 0.619 175.183 174.600 -0.060 0.000 1.378 92 S CA 0.164 58.238 58.200 -0.211 0.000 0.996 92 S CB -0.230 62.619 63.200 -0.584 0.000 0.881 92 S HN 0.771 nan 8.310 nan 0.000 0.555 93 F N -3.057 116.923 119.950 0.049 0.000 2.571 93 F HA -0.216 4.307 4.527 -0.006 0.000 0.515 93 F C 0.419 176.263 175.800 0.072 0.000 0.532 93 F CA 0.407 58.430 58.000 0.038 0.000 1.158 93 F CB -2.113 36.882 39.000 -0.008 0.000 1.848 93 F HN 0.301 nan 8.300 nan 0.000 0.266 94 V N 1.811 121.837 119.914 0.186 0.000 2.546 94 V HA 0.432 4.548 4.120 -0.006 0.000 0.284 94 V C -1.547 174.607 176.094 0.100 0.000 1.050 94 V CA -1.585 60.792 62.300 0.128 0.000 0.981 94 V CB 0.867 32.737 31.823 0.079 0.000 0.990 94 V HN -0.209 nan 8.190 nan 0.000 0.474 95 P HA 0.509 nan 4.420 nan 0.000 0.277 95 P C -1.122 176.136 177.300 -0.070 0.000 1.271 95 P CA -0.569 62.504 63.100 -0.046 0.000 0.795 95 P CB 0.676 32.331 31.700 -0.076 0.000 1.101 96 L N -0.237 120.917 121.223 -0.115 0.000 2.528 96 L HA 0.430 4.766 4.340 -0.006 0.000 0.267 96 L C -0.828 176.021 176.870 -0.035 0.000 0.961 96 L CA -0.626 54.184 54.840 -0.050 0.000 0.866 96 L CB 1.547 43.611 42.059 0.009 0.000 1.248 96 L HN 0.299 nan 8.230 nan 0.000 0.404 97 E N 4.404 124.579 120.200 -0.041 0.000 2.249 97 E HA 0.643 4.990 4.350 -0.006 0.000 0.280 97 E C -1.386 175.319 176.600 0.173 0.000 1.016 97 E CA -0.531 55.900 56.400 0.051 0.000 0.830 97 E CB 0.992 30.724 29.700 0.052 0.000 1.081 97 E HN 0.706 nan 8.360 nan 0.000 0.395 98 L N 3.901 125.264 121.223 0.234 0.000 2.342 98 L HA 0.631 4.967 4.340 -0.006 0.000 0.271 98 L C -0.178 176.823 176.870 0.220 0.000 1.008 98 L CA -0.955 53.997 54.840 0.187 0.000 0.818 98 L CB 1.898 43.960 42.059 0.004 0.000 1.296 98 L HN 0.438 nan 8.230 nan 0.000 0.427 99 R N 1.652 122.185 120.500 0.055 0.000 2.507 99 R HA 0.599 4.935 4.340 -0.006 0.000 0.298 99 R C -1.774 174.388 176.300 -0.229 0.000 1.087 99 R CA -0.344 55.709 56.100 -0.079 0.000 0.917 99 R CB 1.798 31.967 30.300 -0.219 0.000 1.173 99 R HN 0.442 nan 8.270 nan 0.000 0.472 100 V N 3.192 122.964 119.914 -0.237 0.000 2.459 100 V HA 0.596 4.713 4.120 -0.006 0.000 0.295 100 V C -0.351 175.617 176.094 -0.209 0.000 1.029 100 V CA -0.546 61.595 62.300 -0.265 0.000 0.874 100 V CB 2.077 33.701 31.823 -0.331 0.000 0.985 100 V HN 0.781 nan 8.190 nan 0.000 0.438 101 T N 2.924 117.405 114.554 -0.123 0.000 2.916 101 T HA 0.733 5.080 4.350 -0.006 0.000 0.298 101 T C 0.181 174.841 174.700 -0.067 0.000 1.031 101 T CA -0.250 61.780 62.100 -0.116 0.000 0.993 101 T CB 1.891 70.685 68.868 -0.123 0.000 1.045 101 T HN 0.935 nan 8.240 nan 0.000 0.454 102 A N 2.130 124.854 122.820 -0.160 0.000 2.281 102 A HA 0.749 5.066 4.320 -0.006 0.000 0.271 102 A C 0.934 178.308 177.584 -0.349 0.000 1.196 102 A CA -0.263 51.512 52.037 -0.437 0.000 0.807 102 A CB -0.538 18.232 19.000 -0.383 0.000 1.138 102 A HN 1.275 nan 8.150 nan 0.000 0.506 103 A N 0.085 122.658 122.820 -0.411 0.000 2.567 103 A HA 0.458 4.775 4.320 -0.006 0.000 0.240 103 A C 0.991 178.476 177.584 -0.165 0.000 1.053 103 A CA 0.957 52.855 52.037 -0.232 0.000 0.755 103 A CB -1.185 17.697 19.000 -0.197 0.000 0.978 103 A HN 2.654 nan 8.150 nan 0.000 0.507 104 S N 1.506 117.132 115.700 -0.123 0.000 3.783 104 S HA 0.100 4.566 4.470 -0.006 0.000 0.497 104 S C 1.480 176.015 174.600 -0.109 0.000 0.804 104 S CA 0.825 58.964 58.200 -0.102 0.000 1.361 104 S CB -1.970 61.177 63.200 -0.088 0.000 0.873 104 S HN 2.965 nan 8.310 nan 0.000 0.671 105 G N 1.113 109.845 108.800 -0.113 0.000 2.243 105 G HA2 -0.006 3.951 3.960 -0.006 0.000 0.276 105 G HA3 -0.006 3.951 3.960 -0.006 0.000 0.276 105 G C 0.603 175.429 174.900 -0.123 0.000 0.997 105 G CA 0.866 45.895 45.100 -0.119 0.000 0.693 105 G HN 2.453 nan 8.290 nan 0.000 0.529 106 A N 0.938 123.683 122.820 -0.125 0.000 2.395 106 A HA 0.612 4.928 4.320 -0.006 0.000 0.286 106 A C -1.448 176.054 177.584 -0.138 0.000 1.193 106 A CA -0.942 51.023 52.037 -0.120 0.000 0.852 106 A CB 0.459 19.392 19.000 -0.112 0.000 1.118 106 A HN 0.219 nan 8.150 nan 0.000 0.524 107 P HA 0.184 nan 4.420 nan 0.000 0.271 107 P C 0.429 177.623 177.300 -0.176 0.000 1.216 107 P CA -0.142 62.867 63.100 -0.151 0.000 0.771 107 P CB 0.874 32.501 31.700 -0.122 0.000 0.864 108 R N 1.653 121.995 120.500 -0.264 0.000 2.437 108 R HA 0.178 4.514 4.340 -0.006 0.000 0.184 108 R C -0.258 175.700 176.300 -0.570 0.000 0.850 108 R CA 0.175 56.013 56.100 -0.436 0.000 1.073 108 R CB 0.074 30.038 30.300 -0.560 0.000 1.336 108 R HN 0.242 nan 8.270 nan 0.000 0.640 109 Y N 1.468 121.659 120.300 -0.183 0.000 2.387 109 Y HA 0.496 5.042 4.550 -0.006 0.000 0.336 109 Y C -0.631 175.246 175.900 -0.039 0.000 1.067 109 Y CA -1.186 56.833 58.100 -0.135 0.000 1.114 109 Y CB 1.365 39.703 38.460 -0.204 0.000 1.208 109 Y HN 0.141 nan 8.280 nan 0.000 0.458 110 H N 4.173 123.278 119.070 0.058 0.000 3.275 110 H HA 0.507 5.059 4.556 -0.006 0.000 0.326 110 H C -1.336 174.012 175.328 0.034 0.000 1.096 110 H CA -0.854 55.204 56.048 0.017 0.000 1.579 110 H CB 0.789 30.546 29.762 -0.009 0.000 1.834 110 H HN 0.947 nan 8.280 nan 0.000 0.510 111 R N 3.094 123.579 120.500 -0.026 0.000 2.668 111 R HA 0.431 4.768 4.340 -0.006 0.000 0.272 111 R C -1.682 174.585 176.300 -0.054 0.000 1.019 111 R CA -1.071 54.962 56.100 -0.113 0.000 0.894 111 R CB 1.952 32.217 30.300 -0.058 0.000 1.228 111 R HN 0.071 nan 8.270 nan 0.000 0.460 112 V N 3.570 123.424 119.914 -0.100 0.000 2.461 112 V HA 0.366 4.482 4.120 -0.006 0.000 0.275 112 V C 0.646 176.643 176.094 -0.161 0.000 1.047 112 V CA -0.445 61.785 62.300 -0.118 0.000 0.955 112 V CB 0.717 32.453 31.823 -0.146 0.000 0.988 112 V HN 0.745 nan 8.190 nan 0.000 0.471 113 I N 1.405 121.871 120.570 -0.172 0.000 3.067 113 I HA 0.676 4.842 4.170 -0.006 0.000 0.312 113 I C -0.680 175.251 176.117 -0.310 0.000 1.073 113 I CA -0.872 60.330 61.300 -0.165 0.000 1.016 113 I CB 2.381 40.372 38.000 -0.014 0.000 1.227 113 I HN 0.552 nan 8.210 nan 0.000 0.456 114 H N 3.372 122.440 119.070 -0.003 0.000 2.530 114 H HA 0.474 5.027 4.556 -0.006 0.000 0.246 114 H C 0.685 175.967 175.328 -0.076 0.000 1.346 114 H CA -0.462 55.564 56.048 -0.037 0.000 1.424 114 H CB 0.783 30.521 29.762 -0.040 0.000 1.445 114 H HN 0.611 nan 8.280 nan 0.000 0.511 115 I N 0.805 121.382 120.570 0.011 0.000 2.242 115 I HA -0.564 3.602 4.170 -0.006 0.000 0.242 115 I C 2.392 178.448 176.117 -0.103 0.000 0.998 115 I CA 2.024 63.302 61.300 -0.036 0.000 1.283 115 I CB -0.303 37.660 38.000 -0.061 0.000 0.985 115 I HN 0.731 nan 8.210 nan 0.000 0.415 116 N N 1.780 120.332 118.700 -0.246 0.000 2.430 116 N HA -0.248 4.489 4.740 -0.006 0.000 0.186 116 N C 1.102 176.493 175.510 -0.199 0.000 1.032 116 N CA 1.968 54.766 53.050 -0.420 0.000 0.893 116 N CB -0.526 37.368 38.487 -0.988 0.000 0.957 116 N HN 0.735 nan 8.380 nan 0.000 0.442 117 E N 0.082 120.215 120.200 -0.112 0.000 2.603 117 E HA 0.147 4.493 4.350 -0.006 0.000 0.211 117 E C 0.312 176.801 176.600 -0.185 0.000 0.995 117 E CA -0.316 56.010 56.400 -0.124 0.000 0.990 117 E CB 0.510 30.146 29.700 -0.105 0.000 1.036 117 E HN 0.257 nan 8.360 nan 0.000 0.475 118 V N -1.086 118.780 119.914 -0.079 0.000 2.802 118 V HA 0.370 4.486 4.120 -0.006 0.000 0.350 118 V C 0.149 176.355 176.094 0.187 0.000 1.233 118 V CA -0.877 61.431 62.300 0.013 0.000 1.337 118 V CB 0.268 32.274 31.823 0.306 0.000 1.497 118 V HN 0.005 nan 8.190 nan 0.000 0.616 119 V N 3.105 123.030 119.914 0.017 0.000 2.439 119 V HA 0.351 4.467 4.120 -0.006 0.000 0.271 119 V C -0.043 176.168 176.094 0.196 0.000 1.040 119 V CA 0.098 62.458 62.300 0.099 0.000 1.002 119 V CB 1.274 33.103 31.823 0.010 0.000 1.000 119 V HN 0.584 nan 8.190 nan 0.000 0.477 120 L N 7.768 129.174 121.223 0.304 0.000 2.342 120 L HA 0.536 4.872 4.340 -0.006 0.000 0.276 120 L C -0.431 176.515 176.870 0.126 0.000 0.997 120 L CA 0.099 55.084 54.840 0.242 0.000 0.838 120 L CB 1.162 43.301 42.059 0.134 0.000 1.224 120 L HN 0.442 nan 8.230 nan 0.000 0.416 121 L N 2.881 124.141 121.223 0.062 0.000 2.439 121 L HA 0.365 4.701 4.340 -0.006 0.000 0.261 121 L C 0.192 177.074 176.870 0.019 0.000 1.153 121 L CA -0.709 54.154 54.840 0.038 0.000 0.808 121 L CB 0.695 42.762 42.059 0.014 0.000 1.126 121 L HN 0.540 nan 8.230 nan 0.000 0.460 122 D N 0.265 120.683 120.400 0.030 0.000 2.358 122 D HA 0.324 4.960 4.640 -0.006 0.000 0.244 122 D C 0.082 176.399 176.300 0.028 0.000 1.163 122 D CA -0.125 53.886 54.000 0.018 0.000 0.945 122 D CB 1.225 42.044 40.800 0.032 0.000 1.152 122 D HN 0.585 nan 8.370 nan 0.000 0.451 123 A N 1.575 124.403 122.820 0.014 0.000 2.425 123 A HA 0.403 4.720 4.320 -0.006 0.000 0.242 123 A C -2.138 175.487 177.584 0.067 0.000 1.077 123 A CA -0.747 51.302 52.037 0.019 0.000 0.781 123 A CB -0.297 18.708 19.000 0.008 0.000 1.020 123 A HN 0.318 nan 8.150 nan 0.000 0.494 124 P HA 0.410 nan 4.420 nan 0.000 0.274 124 P C -0.663 176.693 177.300 0.094 0.000 1.260 124 P CA -0.269 62.911 63.100 0.133 0.000 0.793 124 P CB 0.648 32.366 31.700 0.030 0.000 1.048 125 V N -0.854 119.142 119.914 0.137 0.000 3.048 125 V HA 0.627 4.744 4.120 -0.006 0.000 0.303 125 V C -0.156 176.008 176.094 0.117 0.000 1.214 125 V CA 0.194 62.556 62.300 0.103 0.000 0.984 125 V CB 1.555 33.429 31.823 0.084 0.000 1.054 125 V HN 0.841 nan 8.190 nan 0.000 0.430 126 G N 4.393 113.244 108.800 0.086 0.000 2.353 126 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.294 126 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.294 126 G C -0.665 174.294 174.900 0.098 0.000 1.077 126 G CA 0.388 45.533 45.100 0.074 0.000 1.098 126 G HN 0.979 nan 8.290 nan 0.000 0.511 127 L N 0.165 121.449 121.223 0.103 0.000 2.426 127 L HA 0.598 4.934 4.340 -0.006 0.000 0.271 127 L C 0.467 177.383 176.870 0.077 0.000 1.169 127 L CA -0.036 54.877 54.840 0.121 0.000 0.836 127 L CB 1.689 43.808 42.059 0.100 0.000 1.112 127 L HN 0.333 nan 8.230 nan 0.000 0.465 128 V N 4.027 123.980 119.914 0.066 0.000 2.524 128 V HA 0.757 4.873 4.120 -0.006 0.000 0.297 128 V C -0.186 175.890 176.094 -0.029 0.000 1.035 128 V CA -0.750 61.560 62.300 0.017 0.000 0.867 128 V CB 1.149 32.973 31.823 0.001 0.000 1.004 128 V HN 0.897 nan 8.190 nan 0.000 0.426 129 A N 5.323 128.109 122.820 -0.056 0.000 2.325 129 A HA 1.052 5.369 4.320 -0.006 0.000 0.333 129 A C -0.159 177.373 177.584 -0.088 0.000 1.155 129 A CA -0.760 51.182 52.037 -0.158 0.000 0.814 129 A CB 1.482 20.355 19.000 -0.213 0.000 1.206 129 A HN 1.119 nan 8.150 nan 0.000 0.482 130 R N 1.451 121.891 120.500 -0.100 0.000 2.663 130 R HA 0.583 4.919 4.340 -0.006 0.000 0.267 130 R C -1.790 174.492 176.300 -0.030 0.000 1.038 130 R CA -0.879 55.195 56.100 -0.042 0.000 0.886 130 R CB 0.662 30.942 30.300 -0.032 0.000 1.249 130 R HN 0.488 nan 8.270 nan 0.000 0.463 131 L N 2.369 123.595 121.223 0.005 0.000 2.499 131 L HA 0.271 4.608 4.340 -0.006 0.000 0.273 131 L C 0.740 177.617 176.870 0.013 0.000 1.195 131 L CA -0.104 54.751 54.840 0.024 0.000 0.882 131 L CB 0.729 42.809 42.059 0.036 0.000 1.133 131 L HN 0.865 nan 8.230 nan 0.000 0.483 132 A N 2.666 125.504 122.820 0.029 0.000 2.407 132 A HA 0.170 4.487 4.320 -0.006 0.000 0.248 132 A C -0.180 177.402 177.584 -0.003 0.000 1.082 132 A CA -0.812 51.234 52.037 0.015 0.000 0.785 132 A CB 0.038 19.070 19.000 0.053 0.000 1.020 132 A HN 0.770 nan 8.150 nan 0.000 0.489 133 D N 2.198 122.582 120.400 -0.027 0.000 2.661 133 D HA 0.287 4.924 4.640 -0.006 0.000 0.283 133 D C 0.028 176.300 176.300 -0.047 0.000 1.470 133 D CA 1.379 55.357 54.000 -0.036 0.000 1.126 133 D CB -0.848 39.924 40.800 -0.047 0.000 1.145 133 D HN 0.562 nan 8.370 nan 0.000 0.572 134 E N 0.683 120.869 120.200 -0.023 0.000 8.380 134 E HA -0.046 4.300 4.350 -0.006 0.000 0.467 134 E C -0.114 176.479 176.600 -0.011 0.000 0.976 134 E CA 0.869 57.257 56.400 -0.019 0.000 1.699 134 E CB -0.738 28.941 29.700 -0.035 0.000 0.997 134 E HN 0.997 nan 8.360 nan 0.000 0.265 135 S N -1.138 114.583 115.700 0.034 0.000 3.377 135 S HA -0.073 4.394 4.470 -0.006 0.000 0.846 135 S C 0.800 175.513 174.600 0.189 0.000 1.142 135 S CA 0.142 58.410 58.200 0.112 0.000 1.051 135 S CB -0.945 62.321 63.200 0.110 0.000 0.704 135 S HN 1.919 nan 8.310 nan 0.000 0.286 136 G N 1.683 110.594 108.800 0.185 0.000 3.270 136 G HA2 0.268 4.224 3.960 -0.006 0.000 0.207 136 G HA3 0.268 4.224 3.960 -0.006 0.000 0.207 136 G C 0.326 175.283 174.900 0.096 0.000 1.249 136 G CA 0.509 45.691 45.100 0.136 0.000 1.214 136 G HN 0.938 nan 8.290 nan 0.000 0.502 137 H N -1.585 117.494 119.070 0.015 0.000 2.508 137 H HA 0.633 5.186 4.556 -0.006 0.000 0.358 137 H C -0.271 175.053 175.328 -0.007 0.000 1.212 137 H CA -0.511 55.536 56.048 -0.002 0.000 1.356 137 H CB 1.893 31.650 29.762 -0.009 0.000 1.525 137 H HN -0.055 nan 8.280 nan 0.000 0.578 138 V N 1.931 121.886 119.914 0.068 0.000 2.777 138 V HA 0.219 4.335 4.120 -0.006 0.000 0.306 138 V C -0.915 175.129 176.094 -0.083 0.000 1.112 138 V CA -0.804 61.480 62.300 -0.027 0.000 0.917 138 V CB 2.285 34.059 31.823 -0.082 0.000 1.018 138 V HN 0.478 nan 8.190 nan 0.000 0.426 139 V N 5.797 125.655 119.914 -0.093 0.000 2.472 139 V HA 0.571 4.687 4.120 -0.006 0.000 0.290 139 V C -0.282 175.731 176.094 -0.134 0.000 1.037 139 V CA -0.541 61.709 62.300 -0.084 0.000 0.908 139 V CB 1.724 33.515 31.823 -0.053 0.000 0.985 139 V HN 0.662 nan 8.190 nan 0.000 0.454 140 L N 5.733 126.902 121.223 -0.091 0.000 2.362 140 L HA 0.699 5.035 4.340 -0.006 0.000 0.275 140 L C -0.366 176.509 176.870 0.009 0.000 0.998 140 L CA -0.509 54.306 54.840 -0.042 0.000 0.820 140 L CB 1.677 43.740 42.059 0.007 0.000 1.270 140 L HN 0.663 nan 8.230 nan 0.000 0.415 141 R N 3.132 123.638 120.500 0.011 0.000 2.807 141 R HA 0.660 4.997 4.340 -0.006 0.000 0.276 141 R C -1.734 174.615 176.300 0.082 0.000 0.979 141 R CA -0.759 55.265 56.100 -0.126 0.000 0.928 141 R CB 2.241 32.446 30.300 -0.158 0.000 1.191 141 R HN 0.646 nan 8.270 nan 0.000 0.471 142 W N 0.566 121.786 121.300 -0.134 0.000 3.042 142 W HA 0.631 5.287 4.660 -0.006 0.000 0.342 142 W C -1.981 174.461 176.519 -0.128 0.000 1.240 142 W CA -1.176 56.092 57.345 -0.128 0.000 1.166 142 W CB 0.551 29.916 29.460 -0.159 0.000 1.469 142 W HN 0.293 nan 8.180 nan 0.000 0.579 143 L N 2.838 124.136 121.223 0.126 0.000 2.334 143 L HA 0.651 4.987 4.340 -0.006 0.000 0.270 143 L C -1.722 175.285 176.870 0.228 0.000 1.018 143 L CA -2.171 52.704 54.840 0.057 0.000 0.811 143 L CB 1.250 43.342 42.059 0.054 0.000 1.271 143 L HN 0.150 nan 8.230 nan 0.000 0.443 144 P HA 0.205 nan 4.420 nan 0.000 0.274 144 P C -2.703 174.735 177.300 0.230 0.000 1.256 144 P CA -1.793 61.514 63.100 0.346 0.000 0.795 144 P CB -0.471 31.408 31.700 0.298 0.000 1.038 145 P HA 0.124 nan 4.420 nan 0.000 0.263 145 P C -2.080 175.275 177.300 0.093 0.000 1.195 145 P CA -0.770 62.408 63.100 0.131 0.000 0.762 145 P CB -1.144 30.621 31.700 0.109 0.000 0.799 146 P HA -0.018 nan 4.420 nan 0.000 0.268 146 P C -0.064 177.263 177.300 0.045 0.000 1.205 146 P CA 0.368 63.499 63.100 0.053 0.000 0.771 146 P CB 0.496 32.222 31.700 0.044 0.000 0.858 147 E N -1.050 119.172 120.200 0.037 0.000 2.358 147 E HA -0.106 4.241 4.350 -0.006 0.000 0.246 147 E C -0.789 175.831 176.600 0.034 0.000 1.127 147 E CA 0.654 57.073 56.400 0.032 0.000 0.726 147 E CB -2.005 27.713 29.700 0.029 0.000 1.272 147 E HN 0.519 nan 8.360 nan 0.000 0.390 148 T N 1.407 115.982 114.554 0.034 0.000 2.840 148 T HA 0.401 4.747 4.350 -0.006 0.000 0.287 148 T C -1.866 172.845 174.700 0.017 0.000 0.991 148 T CA -1.123 60.994 62.100 0.029 0.000 0.964 148 T CB 2.148 71.037 68.868 0.035 0.000 0.954 148 T HN -0.010 nan 8.240 nan 0.000 0.438 149 P HA 0.090 nan 4.420 nan 0.000 0.272 149 P C 0.451 177.744 177.300 -0.011 0.000 1.254 149 P CA -0.521 62.586 63.100 0.010 0.000 0.795 149 P CB 0.347 32.061 31.700 0.023 0.000 1.022 150 M N 0.294 119.891 119.600 -0.005 0.000 2.137 150 M HA -0.155 4.321 4.480 -0.006 0.000 0.185 150 M C 1.266 177.505 176.300 -0.101 0.000 0.597 150 M CA 1.315 56.597 55.300 -0.030 0.000 0.426 150 M CB -2.426 30.206 32.600 0.053 0.000 1.006 150 M HN 0.681 nan 8.290 nan 0.000 0.922 151 T N -4.006 110.499 114.554 -0.082 0.000 2.962 151 T HA -0.074 4.272 4.350 -0.006 0.000 0.270 151 T C 1.646 176.293 174.700 -0.089 0.000 1.088 151 T CA 1.372 63.438 62.100 -0.056 0.000 1.127 151 T CB -0.221 68.647 68.868 -0.000 0.000 0.883 151 T HN 0.640 nan 8.240 nan 0.000 0.493 152 S N 0.760 116.338 115.700 -0.204 0.000 2.561 152 S HA -0.046 4.420 4.470 -0.006 0.000 0.225 152 S C 1.116 175.549 174.600 -0.278 0.000 0.977 152 S CA -0.096 57.964 58.200 -0.232 0.000 0.926 152 S CB -0.657 62.365 63.200 -0.295 0.000 0.769 152 S HN 0.685 nan 8.310 nan 0.000 0.533 153 H N 0.690 119.703 119.070 -0.095 0.000 2.524 153 H HA 0.482 5.035 4.556 -0.006 0.000 0.299 153 H C -0.306 174.869 175.328 -0.256 0.000 1.074 153 H CA -0.547 55.392 56.048 -0.180 0.000 1.115 153 H CB -0.242 29.316 29.762 -0.340 0.000 1.522 153 H HN 0.453 nan 8.280 nan 0.000 0.543 154 I N 2.551 123.049 120.570 -0.120 0.000 2.359 154 I HA 0.259 4.425 4.170 -0.006 0.000 0.294 154 I C 0.471 176.405 176.117 -0.305 0.000 0.987 154 I CA -0.748 60.403 61.300 -0.249 0.000 1.225 154 I CB 1.276 39.119 38.000 -0.262 0.000 1.366 154 I HN 0.090 nan 8.210 nan 0.000 0.466 155 R N 5.123 125.426 120.500 -0.327 0.000 2.711 155 R HA 0.677 5.014 4.340 -0.006 0.000 0.284 155 R C -1.830 174.352 176.300 -0.197 0.000 0.968 155 R CA -0.758 55.243 56.100 -0.165 0.000 0.924 155 R CB 1.402 31.711 30.300 0.016 0.000 1.162 155 R HN 0.375 nan 8.270 nan 0.000 0.465 156 Y N -0.418 120.064 120.300 0.303 0.000 2.598 156 Y HA 0.471 5.018 4.550 -0.006 0.000 0.340 156 Y C -0.267 175.699 175.900 0.110 0.000 1.038 156 Y CA -1.039 57.192 58.100 0.218 0.000 1.100 156 Y CB 2.412 40.978 38.460 0.177 0.000 1.281 156 Y HN 0.659 nan 8.280 nan 0.000 0.488 157 E N 0.717 120.910 120.200 -0.012 0.000 2.275 157 E HA 0.585 4.931 4.350 -0.006 0.000 0.270 157 E C -2.083 174.432 176.600 -0.140 0.000 0.882 157 E CA -0.619 55.699 56.400 -0.137 0.000 0.758 157 E CB 2.154 31.553 29.700 -0.502 0.000 1.195 157 E HN 0.455 nan 8.360 nan 0.000 0.419 158 V N 4.633 124.523 119.914 -0.040 0.000 2.370 158 V HA 0.187 4.304 4.120 -0.006 0.000 0.283 158 V C -0.051 176.075 176.094 0.055 0.000 1.023 158 V CA -0.637 61.651 62.300 -0.020 0.000 0.857 158 V CB 1.465 33.271 31.823 -0.028 0.000 0.985 158 V HN 0.664 nan 8.190 nan 0.000 0.443 159 D N 4.277 124.709 120.400 0.054 0.000 2.210 159 D HA 0.389 5.025 4.640 -0.006 0.000 0.249 159 D C -1.155 175.065 176.300 -0.134 0.000 1.062 159 D CA -0.216 53.710 54.000 -0.123 0.000 0.891 159 D CB 2.251 42.740 40.800 -0.518 0.000 1.186 159 D HN 0.287 nan 8.370 nan 0.000 0.432 160 V N 3.087 122.907 119.914 -0.158 0.000 2.380 160 V HA 0.218 4.334 4.120 -0.006 0.000 0.286 160 V C 0.018 175.971 176.094 -0.235 0.000 1.015 160 V CA -0.629 61.530 62.300 -0.236 0.000 0.834 160 V CB 1.319 33.043 31.823 -0.165 0.000 1.009 160 V HN 0.541 nan 8.190 nan 0.000 0.428 161 S N 2.933 118.463 115.700 -0.284 0.000 2.690 161 S HA 0.938 5.405 4.470 -0.006 0.000 0.291 161 S C 0.015 174.545 174.600 -0.117 0.000 1.138 161 S CA -0.284 57.798 58.200 -0.197 0.000 1.013 161 S CB 1.964 65.023 63.200 -0.236 0.000 1.053 161 S HN 1.069 nan 8.310 nan 0.000 0.539 162 A N 0.379 123.141 122.820 -0.097 0.000 2.572 162 A HA 0.821 5.137 4.320 -0.006 0.000 0.295 162 A C 0.062 177.556 177.584 -0.151 0.000 1.072 162 A CA -0.221 51.736 52.037 -0.134 0.000 0.691 162 A CB 0.746 19.715 19.000 -0.053 0.000 1.291 162 A HN 1.749 nan 8.150 nan 0.000 0.404 163 G N 1.216 109.905 108.800 -0.186 0.000 2.775 163 G HA2 -0.190 3.767 3.960 -0.006 0.000 0.205 163 G HA3 -0.190 3.767 3.960 -0.006 0.000 0.205 163 G C -0.343 174.488 174.900 -0.115 0.000 0.201 163 G CA 0.316 45.332 45.100 -0.139 0.000 1.125 163 G HN 1.070 nan 8.290 nan 0.000 0.534 164 N N 2.260 120.897 118.700 -0.105 0.000 2.400 164 N HA 0.488 5.224 4.740 -0.006 0.000 0.278 164 N C 0.968 176.432 175.510 -0.077 0.000 1.247 164 N CA 1.448 54.443 53.050 -0.092 0.000 0.970 164 N CB 0.601 39.038 38.487 -0.082 0.000 1.312 164 N HN 1.695 nan 8.380 nan 0.000 0.488 165 G N 1.788 110.541 108.800 -0.077 0.000 2.781 165 G HA2 0.252 4.208 3.960 -0.006 0.000 0.683 165 G HA3 0.252 4.208 3.960 -0.006 0.000 0.683 165 G C -0.165 174.697 174.900 -0.063 0.000 1.390 165 G CA -0.302 44.759 45.100 -0.064 0.000 0.850 165 G HN 1.405 nan 8.290 nan 0.000 0.557 166 A N -0.614 122.174 122.820 -0.053 0.000 2.108 166 A HA 0.572 4.888 4.320 -0.006 0.000 0.270 166 A C 2.109 179.662 177.584 -0.052 0.000 1.390 166 A CA 1.630 53.638 52.037 -0.048 0.000 0.729 166 A CB -1.686 17.286 19.000 -0.046 0.000 1.185 166 A HN 3.483 nan 8.150 nan 0.000 0.318 167 G N -0.255 108.516 108.800 -0.048 0.000 2.860 167 G HA2 0.445 4.401 3.960 -0.006 0.000 0.553 167 G HA3 0.445 4.401 3.960 -0.006 0.000 0.553 167 G C 0.471 175.334 174.900 -0.063 0.000 1.439 167 G CA 0.735 45.806 45.100 -0.048 0.000 0.879 167 G HN 3.172 nan 8.290 nan 0.000 0.545 168 S N -3.028 112.635 115.700 -0.062 0.000 4.019 168 S HA 0.529 4.995 4.470 -0.006 0.000 0.117 168 S C -0.389 174.159 174.600 -0.087 0.000 0.825 168 S CA 0.176 58.328 58.200 -0.081 0.000 0.799 168 S CB -0.902 62.232 63.200 -0.110 0.000 1.034 168 S HN 2.732 nan 8.310 nan 0.000 0.685 169 V N -1.353 118.523 119.914 -0.063 0.000 3.121 169 V HA 0.923 5.040 4.120 -0.006 0.000 0.263 169 V C -1.271 174.791 176.094 -0.053 0.000 1.795 169 V CA -0.146 62.109 62.300 -0.074 0.000 0.979 169 V CB 0.890 32.667 31.823 -0.077 0.000 1.335 169 V HN 1.754 nan 8.190 nan 0.000 0.462 170 Q N 1.702 121.463 119.800 -0.064 0.000 2.766 170 Q HA 0.594 4.931 4.340 -0.006 0.000 0.240 170 Q C -2.241 173.733 176.000 -0.043 0.000 0.993 170 Q CA -0.822 54.952 55.803 -0.050 0.000 1.006 170 Q CB 2.141 30.838 28.738 -0.069 0.000 1.804 170 Q HN 0.914 nan 8.270 nan 0.000 0.464 171 R N 2.005 122.496 120.500 -0.015 0.000 2.574 171 R HA 0.682 5.018 4.340 -0.006 0.000 0.288 171 R C -1.820 174.497 176.300 0.029 0.000 1.004 171 R CA -0.721 55.382 56.100 0.005 0.000 0.895 171 R CB 2.557 32.865 30.300 0.013 0.000 1.191 171 R HN 0.485 nan 8.270 nan 0.000 0.444 172 V N 3.479 123.419 119.914 0.043 0.000 2.531 172 V HA 0.348 4.465 4.120 -0.006 0.000 0.301 172 V C -0.724 175.424 176.094 0.091 0.000 1.034 172 V CA -0.683 61.657 62.300 0.067 0.000 0.865 172 V CB 1.991 33.858 31.823 0.074 0.000 0.995 172 V HN 0.607 nan 8.190 nan 0.000 0.424 173 E N 5.228 125.496 120.200 0.112 0.000 2.313 173 E HA 0.398 4.744 4.350 -0.006 0.000 0.276 173 E C -0.785 175.924 176.600 0.182 0.000 1.031 173 E CA -0.163 56.331 56.400 0.156 0.000 0.857 173 E CB 1.814 31.607 29.700 0.155 0.000 1.040 173 E HN 0.569 nan 8.360 nan 0.000 0.408 174 I N 3.045 123.762 120.570 0.244 0.000 2.378 174 I HA 0.130 4.296 4.170 -0.006 0.000 0.291 174 I C -0.018 176.259 176.117 0.266 0.000 0.992 174 I CA -0.461 61.017 61.300 0.297 0.000 1.154 174 I CB 1.018 39.303 38.000 0.475 0.000 1.315 174 I HN 0.342 nan 8.210 nan 0.000 0.448 175 L N 5.251 126.595 121.223 0.202 0.000 2.573 175 L HA -0.043 4.293 4.340 -0.006 0.000 0.290 175 L C 0.916 177.894 176.870 0.180 0.000 1.247 175 L CA 0.281 55.217 54.840 0.159 0.000 0.876 175 L CB -0.055 42.074 42.059 0.117 0.000 1.123 175 L HN 0.592 nan 8.230 nan 0.000 0.505 176 E N 1.689 121.974 120.200 0.141 0.000 2.708 176 E HA -0.017 4.330 4.350 -0.006 0.000 0.260 176 E C 1.233 177.912 176.600 0.131 0.000 0.937 176 E CA 1.020 57.497 56.400 0.128 0.000 0.953 176 E CB 0.222 29.998 29.700 0.125 0.000 0.915 176 E HN 0.742 nan 8.360 nan 0.000 0.487 177 G N 4.356 113.243 108.800 0.144 0.000 2.377 177 G HA2 -0.401 3.556 3.960 -0.006 0.000 0.250 177 G HA3 -0.401 3.556 3.960 -0.006 0.000 0.250 177 G C 0.487 175.484 174.900 0.162 0.000 1.039 177 G CA 0.472 45.653 45.100 0.135 0.000 0.625 177 G HN 0.607 nan 8.290 nan 0.000 0.526 178 R N 0.738 121.332 120.500 0.156 0.000 2.679 178 R HA 0.399 4.736 4.340 -0.006 0.000 0.268 178 R C 1.693 177.947 176.300 -0.078 0.000 1.044 178 R CA 1.151 57.275 56.100 0.041 0.000 1.105 178 R CB 0.418 30.753 30.300 0.057 0.000 0.989 178 R HN 0.483 nan 8.270 nan 0.000 0.447 179 T N -1.584 112.693 114.554 -0.462 0.000 3.058 179 T HA 0.127 4.473 4.350 -0.006 0.000 0.278 179 T C 0.318 174.029 174.700 -1.648 0.000 0.974 179 T CA -0.390 60.957 62.100 -1.254 0.000 0.893 179 T CB 0.419 68.728 68.868 -0.932 0.000 1.138 179 T HN 0.586 nan 8.240 nan 0.000 0.529 180 E N -0.049 119.667 120.200 -0.807 0.000 2.285 180 E HA 0.651 4.997 4.350 -0.006 0.000 0.254 180 E C -1.443 175.030 176.600 -0.212 0.000 1.011 180 E CA -0.904 55.194 56.400 -0.503 0.000 0.873 180 E CB 2.169 31.706 29.700 -0.272 0.000 1.229 180 E HN 0.359 nan 8.360 nan 0.000 0.422 181 C N 1.431 120.705 119.300 -0.042 0.000 3.246 181 C HA 0.323 4.779 4.460 -0.006 0.000 0.448 181 C C -1.950 173.071 174.990 0.050 0.000 0.919 181 C CA -0.678 58.395 59.018 0.092 0.000 1.207 181 C CB -0.387 27.540 27.740 0.311 0.000 1.630 181 C HN 0.440 nan 8.230 nan 0.000 0.632 182 V N 6.746 126.688 119.914 0.047 0.000 2.459 182 V HA 0.569 4.686 4.120 -0.006 0.000 0.295 182 V C 0.060 176.174 176.094 0.034 0.000 1.029 182 V CA -0.371 61.954 62.300 0.042 0.000 0.874 182 V CB 1.634 33.505 31.823 0.078 0.000 0.985 182 V HN 0.780 nan 8.190 nan 0.000 0.438 183 L N 4.633 125.852 121.223 -0.006 0.000 2.309 183 L HA 0.764 5.100 4.340 -0.006 0.000 0.282 183 L C 0.335 177.099 176.870 -0.176 0.000 1.036 183 L CA 0.020 54.828 54.840 -0.053 0.000 0.806 183 L CB 1.889 43.939 42.059 -0.015 0.000 1.220 183 L HN 0.826 nan 8.230 nan 0.000 0.429 184 S N 0.270 115.814 115.700 -0.261 0.000 2.740 184 S HA 0.489 4.956 4.470 -0.006 0.000 0.300 184 S C -0.293 174.137 174.600 -0.282 0.000 1.147 184 S CA -0.998 56.904 58.200 -0.495 0.000 0.871 184 S CB 1.520 64.407 63.200 -0.523 0.000 1.173 184 S HN 0.700 nan 8.310 nan 0.000 0.510 185 N N 0.141 118.695 118.700 -0.244 0.000 2.725 185 N HA -0.136 4.601 4.740 -0.006 0.000 0.251 185 N C -1.205 174.235 175.510 -0.117 0.000 1.031 185 N CA 0.460 53.434 53.050 -0.127 0.000 0.720 185 N CB -1.563 36.871 38.487 -0.089 0.000 0.930 185 N HN 0.604 nan 8.380 nan 0.000 0.543 186 L N 0.721 121.872 121.223 -0.120 0.000 2.295 186 L HA 0.356 4.692 4.340 -0.006 0.000 0.285 186 L C 1.122 178.072 176.870 0.134 0.000 1.035 186 L CA -0.684 54.112 54.840 -0.073 0.000 0.806 186 L CB 1.206 43.157 42.059 -0.180 0.000 1.214 186 L HN -0.078 nan 8.230 nan 0.000 0.426 187 R N 1.290 121.951 120.500 0.269 0.000 2.590 187 R HA 0.215 4.552 4.340 -0.006 0.000 0.274 187 R C 0.612 177.014 176.300 0.171 0.000 1.061 187 R CA -0.052 56.154 56.100 0.175 0.000 1.081 187 R CB 0.499 30.879 30.300 0.133 0.000 0.984 187 R HN 0.818 nan 8.270 nan 0.000 0.448 188 G N 0.770 109.627 108.800 0.095 0.000 2.699 188 G HA2 -0.037 3.919 3.960 -0.006 0.000 0.246 188 G HA3 -0.037 3.919 3.960 -0.006 0.000 0.246 188 G C -0.165 174.752 174.900 0.029 0.000 1.219 188 G CA -0.386 44.756 45.100 0.070 0.000 0.866 188 G HN 0.812 nan 8.290 nan 0.000 0.572 189 R N -0.870 119.637 120.500 0.013 0.000 3.184 189 R HA -0.174 4.162 4.340 -0.006 0.000 0.242 189 R C -0.499 175.752 176.300 -0.081 0.000 0.907 189 R CA 1.076 57.161 56.100 -0.024 0.000 0.618 189 R CB -1.872 28.417 30.300 -0.020 0.000 1.016 189 R HN 0.672 nan 8.270 nan 0.000 0.469 190 T N -0.239 114.232 114.554 -0.138 0.000 2.901 190 T HA 0.417 4.763 4.350 -0.006 0.000 0.293 190 T C -0.575 173.886 174.700 -0.398 0.000 1.084 190 T CA -1.006 60.893 62.100 -0.335 0.000 1.008 190 T CB 1.980 70.508 68.868 -0.566 0.000 1.170 190 T HN 0.316 nan 8.240 nan 0.000 0.509 191 R N 1.301 121.520 120.500 -0.468 0.000 2.312 191 R HA 0.395 4.731 4.340 -0.006 0.000 0.310 191 R C -1.466 174.580 176.300 -0.423 0.000 1.064 191 R CA -0.511 55.395 56.100 -0.323 0.000 0.983 191 R CB 0.190 30.380 30.300 -0.184 0.000 1.139 191 R HN 0.593 nan 8.270 nan 0.000 0.536 192 Y N 1.445 121.661 120.300 -0.140 0.000 2.299 192 Y HA 0.257 4.804 4.550 -0.004 0.000 0.326 192 Y C 0.462 176.024 175.900 -0.563 0.000 1.164 192 Y CA -0.024 57.845 58.100 -0.385 0.000 1.234 192 Y CB 2.086 40.297 38.460 -0.415 0.000 1.219 192 Y HN 0.351 nan 8.280 nan 0.000 0.497 193 T N 4.967 119.202 114.554 -0.532 0.000 2.847 193 T HA 0.494 4.840 4.350 -0.006 0.000 0.291 193 T C -1.007 173.371 174.700 -0.538 0.000 0.998 193 T CA -0.662 61.181 62.100 -0.428 0.000 0.967 193 T CB -0.086 68.641 68.868 -0.236 0.000 0.954 193 T HN 0.190 nan 8.240 nan 0.000 0.441 194 F N 1.851 121.780 119.950 -0.035 0.000 2.422 194 F HA 0.803 5.326 4.527 -0.005 0.000 0.333 194 F C 0.593 176.342 175.800 -0.086 0.000 1.095 194 F CA -0.885 57.078 58.000 -0.062 0.000 1.038 194 F CB 1.294 40.280 39.000 -0.023 0.000 1.156 194 F HN 0.651 nan 8.300 nan 0.000 0.483 195 A N 1.446 124.294 122.820 0.047 0.000 2.587 195 A HA 0.888 5.205 4.320 -0.006 0.000 0.293 195 A C -1.723 175.923 177.584 0.103 0.000 1.087 195 A CA -0.768 51.299 52.037 0.049 0.000 0.692 195 A CB 1.576 20.560 19.000 -0.027 0.000 1.291 195 A HN 0.523 nan 8.150 nan 0.000 0.407 196 V N 1.730 121.668 119.914 0.040 0.000 2.735 196 V HA 0.771 4.887 4.120 -0.006 0.000 0.310 196 V C -0.055 175.939 176.094 -0.167 0.000 1.061 196 V CA -0.817 61.353 62.300 -0.215 0.000 0.913 196 V CB 1.731 33.001 31.823 -0.921 0.000 1.005 196 V HN 1.168 nan 8.190 nan 0.000 0.428 197 R N 2.854 123.128 120.500 -0.376 0.000 2.919 197 R HA 0.983 5.320 4.340 -0.006 0.000 0.260 197 R C -1.010 175.231 176.300 -0.099 0.000 1.067 197 R CA -0.620 55.203 56.100 -0.462 0.000 1.003 197 R CB 2.420 32.006 30.300 -1.190 0.000 1.192 197 R HN 0.854 nan 8.270 nan 0.000 0.488 198 A N 0.883 123.765 122.820 0.103 0.000 2.527 198 A HA 0.792 5.109 4.320 -0.006 0.000 0.293 198 A C -1.222 176.473 177.584 0.184 0.000 1.117 198 A CA -0.963 51.172 52.037 0.163 0.000 0.723 198 A CB 2.011 21.049 19.000 0.064 0.000 1.313 198 A HN 0.855 nan 8.150 nan 0.000 0.411 199 R N 0.956 121.420 120.500 -0.059 0.000 2.644 199 R HA 0.423 4.760 4.340 -0.006 0.000 0.257 199 R C -1.721 174.422 176.300 -0.261 0.000 1.082 199 R CA -0.771 55.189 56.100 -0.233 0.000 0.927 199 R CB 1.092 30.988 30.300 -0.673 0.000 1.258 199 R HN 0.757 nan 8.270 nan 0.000 0.459 200 M N 2.761 122.220 119.600 -0.235 0.000 2.239 200 M HA 0.270 4.747 4.480 -0.006 0.000 0.348 200 M C -0.184 175.998 176.300 -0.196 0.000 1.239 200 M CA 0.385 55.530 55.300 -0.259 0.000 1.114 200 M CB 1.088 33.541 32.600 -0.245 0.000 1.641 200 M HN 0.610 nan 8.290 nan 0.000 0.453 201 A N 5.826 128.551 122.820 -0.158 0.000 2.410 201 A HA 0.312 4.628 4.320 -0.006 0.000 0.292 201 A C 0.374 178.144 177.584 0.311 0.000 1.232 201 A CA -0.681 51.376 52.037 0.033 0.000 0.893 201 A CB -0.620 18.424 19.000 0.074 0.000 1.131 201 A HN 0.777 nan 8.150 nan 0.000 0.530 202 E N 4.013 124.292 120.200 0.131 0.000 2.435 202 E HA 0.143 4.490 4.350 -0.006 0.000 0.254 202 E C -1.958 174.665 176.600 0.039 0.000 1.289 202 E CA -1.007 55.453 56.400 0.101 0.000 0.983 202 E CB -0.093 29.596 29.700 -0.019 0.000 1.010 202 E HN 0.417 nan 8.360 nan 0.000 0.509 203 P HA 0.059 nan 4.420 nan 0.000 0.261 203 P C 1.076 178.291 177.300 -0.141 0.000 1.268 203 P CA 0.323 63.376 63.100 -0.078 0.000 0.833 203 P CB 0.208 31.861 31.700 -0.078 0.000 1.231 204 S N -0.580 114.935 115.700 -0.309 0.000 2.368 204 S HA -0.115 4.351 4.470 -0.006 0.000 0.225 204 S C 1.267 175.627 174.600 -0.401 0.000 1.030 204 S CA 0.920 58.801 58.200 -0.532 0.000 0.999 204 S CB -1.207 61.386 63.200 -1.012 0.000 0.844 204 S HN 0.076 nan 8.310 nan 0.000 0.459 205 F N 1.837 121.805 119.950 0.029 0.000 2.646 205 F HA 0.629 5.153 4.527 -0.006 0.000 0.180 205 F C 1.434 177.199 175.800 -0.060 0.000 1.185 205 F CA 0.079 58.082 58.000 0.005 0.000 0.926 205 F CB -0.722 38.258 39.000 -0.034 0.000 1.668 205 F HN 0.448 nan 8.300 nan 0.000 0.658 206 G N -0.604 108.254 108.800 0.097 0.000 3.187 206 G HA2 0.477 4.434 3.960 -0.006 0.000 0.682 206 G HA3 0.477 4.434 3.960 -0.006 0.000 0.682 206 G C -0.751 174.029 174.900 -0.201 0.000 1.266 206 G CA -0.577 44.473 45.100 -0.083 0.000 0.902 206 G HN 1.353 nan 8.290 nan 0.000 0.589 207 G N 0.124 108.715 108.800 -0.348 0.000 2.360 207 G HA2 0.729 4.685 3.960 -0.006 0.000 0.276 207 G HA3 0.729 4.685 3.960 -0.006 0.000 0.276 207 G C -0.781 173.729 174.900 -0.651 0.000 1.256 207 G CA -0.041 44.702 45.100 -0.595 0.000 0.890 207 G HN 1.258 nan 8.290 nan 0.000 0.486 208 F N -0.882 118.979 119.950 -0.149 0.000 2.518 208 F HA 0.740 5.263 4.527 -0.006 0.000 0.338 208 F C 0.242 175.901 175.800 -0.235 0.000 1.065 208 F CA -0.981 56.909 58.000 -0.183 0.000 1.012 208 F CB 0.757 39.706 39.000 -0.086 0.000 1.297 208 F HN 0.478 nan 8.300 nan 0.000 0.489 209 W N 0.950 122.293 121.300 0.071 0.000 2.184 209 W HA 0.411 5.068 4.660 -0.005 0.000 0.338 209 W C 0.452 176.886 176.519 -0.142 0.000 1.257 209 W CA -0.470 56.812 57.345 -0.106 0.000 1.243 209 W CB 0.836 30.165 29.460 -0.220 0.000 1.122 209 W HN 0.546 nan 8.180 nan 0.000 0.585 210 S N 1.963 117.746 115.700 0.138 0.000 2.614 210 S HA 0.647 5.113 4.470 -0.006 0.000 0.265 210 S C 0.173 174.673 174.600 -0.167 0.000 1.303 210 S CA -0.912 57.270 58.200 -0.029 0.000 1.000 210 S CB 0.883 64.073 63.200 -0.017 0.000 0.935 210 S HN 0.700 nan 8.310 nan 0.000 0.551 211 A N 0.501 123.231 122.820 -0.151 0.000 2.507 211 A HA 0.263 4.580 4.320 -0.006 0.000 0.235 211 A C -0.124 177.353 177.584 -0.178 0.000 1.070 211 A CA -0.420 51.529 52.037 -0.148 0.000 0.768 211 A CB -0.533 18.425 19.000 -0.070 0.000 1.011 211 A HN 0.784 nan 8.150 nan 0.000 0.502 212 W N 1.489 122.743 121.300 -0.076 0.000 2.193 212 W HA 0.332 4.989 4.660 -0.004 0.000 0.338 212 W C 1.333 177.805 176.519 -0.079 0.000 1.310 212 W CA 0.712 57.996 57.345 -0.101 0.000 1.243 212 W CB 0.471 29.864 29.460 -0.112 0.000 1.165 212 W HN 0.899 nan 8.180 nan 0.000 0.566 213 S N 2.043 117.841 115.700 0.165 0.000 2.572 213 S HA 0.003 4.469 4.470 -0.006 0.000 0.267 213 S C 0.201 174.854 174.600 0.088 0.000 1.361 213 S CA -0.798 57.453 58.200 0.084 0.000 1.009 213 S CB 0.565 63.785 63.200 0.032 0.000 0.888 213 S HN 0.446 nan 8.310 nan 0.000 0.553 214 E N 2.399 122.633 120.200 0.055 0.000 2.465 214 E HA 0.215 4.562 4.350 -0.006 0.000 0.260 214 E C -1.979 174.647 176.600 0.044 0.000 0.980 214 E CA -1.364 55.060 56.400 0.041 0.000 0.927 214 E CB -0.224 29.495 29.700 0.032 0.000 0.934 214 E HN 0.510 nan 8.360 nan 0.000 0.459 215 P HA 0.204 nan 4.420 nan 0.000 0.277 215 P C -0.696 176.640 177.300 0.060 0.000 1.271 215 P CA -0.517 62.601 63.100 0.030 0.000 0.795 215 P CB 0.746 32.434 31.700 -0.020 0.000 1.101 216 V N -0.487 119.494 119.914 0.110 0.000 2.655 216 V HA 0.417 4.533 4.120 -0.006 0.000 0.301 216 V C -0.807 175.414 176.094 0.212 0.000 1.082 216 V CA -0.267 62.114 62.300 0.134 0.000 0.899 216 V CB 1.702 33.604 31.823 0.132 0.000 1.014 216 V HN 0.581 nan 8.190 nan 0.000 0.429 217 S N 6.693 122.474 115.700 0.135 0.000 2.713 217 S HA 0.922 5.388 4.470 -0.006 0.000 0.283 217 S C -0.952 173.762 174.600 0.191 0.000 1.161 217 S CA -0.666 57.619 58.200 0.142 0.000 0.999 217 S CB 1.734 64.950 63.200 0.026 0.000 1.039 217 S HN 0.748 nan 8.310 nan 0.000 0.548 218 L N 1.559 122.912 121.223 0.218 0.000 2.588 218 L HA 0.474 4.811 4.340 -0.006 0.000 0.263 218 L C -1.326 175.633 176.870 0.148 0.000 0.935 218 L CA -0.285 54.681 54.840 0.211 0.000 0.891 218 L CB 1.652 43.909 42.059 0.330 0.000 1.318 218 L HN 0.727 nan 8.230 nan 0.000 0.409 219 L N 3.266 124.533 121.223 0.074 0.000 2.265 219 L HA 0.480 4.816 4.340 -0.006 0.000 0.288 219 L C 0.478 177.385 176.870 0.061 0.000 1.058 219 L CA 0.130 54.984 54.840 0.023 0.000 0.809 219 L CB 1.415 43.471 42.059 -0.005 0.000 1.179 219 L HN 0.762 nan 8.230 nan 0.000 0.429 220 T N 5.395 119.992 114.554 0.071 0.000 2.828 220 T HA 0.330 4.676 4.350 -0.006 0.000 0.290 220 T C -1.883 172.859 174.700 0.069 0.000 1.019 220 T CA -1.366 60.807 62.100 0.121 0.000 1.031 220 T CB 1.126 70.122 68.868 0.212 0.000 1.001 220 T HN 0.507 nan 8.240 nan 0.000 0.531 221 P HA 0.255 nan 4.420 nan 0.000 0.262 221 P C -0.456 176.866 177.300 0.037 0.000 1.339 221 P CA -0.265 62.863 63.100 0.046 0.000 0.706 221 P CB 0.208 31.937 31.700 0.047 0.000 1.424 222 S N -2.029 113.691 115.700 0.034 0.000 2.651 222 S HA 0.332 4.798 4.470 -0.006 0.000 0.279 222 S C -1.547 173.071 174.600 0.031 0.000 1.148 222 S CA -0.653 57.564 58.200 0.027 0.000 0.837 222 S CB 0.397 63.606 63.200 0.016 0.000 1.138 222 S HN 0.065 nan 8.310 nan 0.000 0.478 223 D N 1.445 121.861 120.400 0.027 0.000 2.390 223 D HA 0.579 5.216 4.640 -0.006 0.000 0.249 223 D C 0.384 176.698 176.300 0.024 0.000 1.144 223 D CA 0.566 54.583 54.000 0.029 0.000 0.880 223 D CB 1.017 41.833 40.800 0.025 0.000 1.182 223 D HN 0.685 nan 8.370 nan 0.000 0.451 224 L N 0.000 121.238 121.223 0.026 0.000 2.949 224 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 224 L CA 0.000 nan 54.840 nan 0.000 0.813 224 L CB 0.000 nan 42.059 nan 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502