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 3e5w_1_D DATA FIRST_RESID 3 DATA SEQUENCE SLIKENMRMM VVMEGSVNGY QFKCTGEGDG NPYMGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSKTFIKH TKGIPDFFKQ SFPEGFTWER VTRYEDGGVF DATA SEQUENCE TVMQDTSLED GCLVYHAKVT GVNFPSNGAV MQKKTKGWEP STEMLYPADG DATA SEQUENCE GLRGYCQMAL NVDGGGYLFC SFETTYRSKK TDENFKMPGF HFVDHRLERL DATA SEQUENCE EESDKEMFVV QHEHAVAKFC DLPSKLGRL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.619 174.600 0.032 0.000 1.055 3 S CA 0.000 58.219 58.200 0.032 0.000 1.107 3 S CB 0.000 63.231 63.200 0.052 0.000 0.593 4 L N 0.275 121.519 121.223 0.035 0.000 2.131 4 L HA 0.051 4.391 4.340 -0.000 0.000 0.210 4 L C 0.149 176.981 176.870 -0.063 0.000 1.092 4 L CA 1.058 55.895 54.840 -0.004 0.000 0.759 4 L CB -0.225 41.848 42.059 0.022 0.000 0.903 4 L HN 0.549 nan 8.230 nan 0.000 0.435 5 I N 0.989 121.544 120.570 -0.025 0.000 2.291 5 I HA 0.161 4.331 4.170 -0.000 0.000 0.290 5 I C 0.283 176.475 176.117 0.124 0.000 1.050 5 I CA -0.191 61.075 61.300 -0.057 0.000 1.245 5 I CB 0.778 38.701 38.000 -0.128 0.000 1.405 5 I HN -0.023 nan 8.210 nan 0.000 0.478 6 K N 3.477 123.919 120.400 0.070 0.000 2.098 6 K HA 0.156 4.476 4.320 -0.000 0.000 0.244 6 K C 1.100 177.830 176.600 0.216 0.000 1.014 6 K CA -0.367 55.993 56.287 0.122 0.000 0.917 6 K CB 0.960 33.490 32.500 0.050 0.000 1.072 6 K HN 0.329 nan 8.250 nan 0.000 0.477 7 E N 0.473 120.775 120.200 0.170 0.000 2.209 7 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 7 E C -0.497 176.208 176.600 0.175 0.000 0.993 7 E CA 1.239 57.759 56.400 0.201 0.000 0.819 7 E CB -0.018 29.733 29.700 0.085 0.000 0.745 7 E HN 0.429 nan 8.360 nan 0.000 0.477 8 N N -0.682 118.094 118.700 0.126 0.000 2.295 8 N HA 0.287 5.027 4.740 -0.000 0.000 0.293 8 N C -1.481 174.097 175.510 0.112 0.000 1.040 8 N CA -0.561 52.565 53.050 0.127 0.000 0.840 8 N CB 0.767 39.310 38.487 0.094 0.000 1.468 8 N HN -0.177 nan 8.380 nan 0.000 0.478 9 M N 1.806 121.510 119.600 0.173 0.000 2.501 9 M HA 0.451 4.931 4.480 -0.000 0.000 0.293 9 M C -0.470 175.955 176.300 0.209 0.000 1.192 9 M CA -0.466 54.921 55.300 0.146 0.000 0.886 9 M CB 2.195 34.829 32.600 0.057 0.000 1.710 9 M HN 0.511 nan 8.290 nan 0.000 0.457 10 R N 1.996 122.564 120.500 0.114 0.000 2.643 10 R HA 0.817 5.157 4.340 -0.000 0.000 0.272 10 R C -0.313 176.022 176.300 0.058 0.000 0.995 10 R CA -0.559 55.585 56.100 0.074 0.000 1.032 10 R CB 1.683 31.998 30.300 0.025 0.000 1.126 10 R HN 0.710 nan 8.270 nan 0.000 0.505 11 M N 1.077 120.670 119.600 -0.012 0.000 2.470 11 M HA 0.470 4.949 4.480 -0.000 0.000 0.285 11 M C -1.791 174.403 176.300 -0.176 0.000 1.213 11 M CA -0.481 54.727 55.300 -0.155 0.000 0.901 11 M CB 2.386 34.861 32.600 -0.209 0.000 1.718 11 M HN 0.549 nan 8.290 nan 0.000 0.469 12 M N 2.526 121.979 119.600 -0.244 0.000 2.530 12 M HA 0.828 5.307 4.480 -0.000 0.000 0.307 12 M C -1.303 174.938 176.300 -0.099 0.000 1.161 12 M CA -0.897 54.335 55.300 -0.113 0.000 0.903 12 M CB 2.855 35.419 32.600 -0.059 0.000 1.711 12 M HN 0.628 nan 8.290 nan 0.000 0.451 13 V N 2.209 122.165 119.914 0.071 0.000 2.925 13 V HA 0.675 4.794 4.120 -0.000 0.000 0.311 13 V C -1.058 175.177 176.094 0.235 0.000 1.104 13 V CA -0.819 61.620 62.300 0.231 0.000 0.954 13 V CB 2.475 34.570 31.823 0.454 0.000 1.022 13 V HN 0.626 nan 8.190 nan 0.000 0.427 14 V N 4.290 124.351 119.914 0.244 0.000 2.577 14 V HA 0.566 4.686 4.120 -0.000 0.000 0.303 14 V C -0.430 175.821 176.094 0.263 0.000 1.042 14 V CA -0.338 62.091 62.300 0.215 0.000 0.872 14 V CB 1.773 33.647 31.823 0.085 0.000 0.998 14 V HN 0.911 nan 8.190 nan 0.000 0.423 15 M N 5.712 125.451 119.600 0.231 0.000 2.321 15 M HA 0.655 5.134 4.480 -0.000 0.000 0.315 15 M C -1.094 175.210 176.300 0.006 0.000 1.052 15 M CA -0.238 55.121 55.300 0.099 0.000 0.936 15 M CB 1.776 34.407 32.600 0.052 0.000 1.639 15 M HN 0.877 nan 8.290 nan 0.000 0.433 16 E N 3.680 123.797 120.200 -0.138 0.000 2.314 16 E HA 0.884 5.233 4.350 -0.000 0.000 0.272 16 E C -0.761 175.581 176.600 -0.430 0.000 0.884 16 E CA -1.092 55.137 56.400 -0.286 0.000 0.753 16 E CB 2.506 32.140 29.700 -0.111 0.000 1.213 16 E HN 0.889 nan 8.360 nan 0.000 0.432 17 G N 0.955 109.376 108.800 -0.632 0.000 2.404 17 G HA2 0.418 4.378 3.960 -0.000 0.000 0.253 17 G HA3 0.418 4.378 3.960 -0.000 0.000 0.253 17 G C -1.280 173.382 174.900 -0.396 0.000 1.253 17 G CA -0.143 44.684 45.100 -0.456 0.000 0.917 17 G HN 1.089 nan 8.290 nan 0.000 0.480 18 S N -1.953 113.709 115.700 -0.063 0.000 2.579 18 S HA 0.784 5.254 4.470 -0.000 0.000 0.272 18 S C -1.604 173.158 174.600 0.270 0.000 1.141 18 S CA -0.642 57.687 58.200 0.214 0.000 0.843 18 S CB 2.006 65.267 63.200 0.101 0.000 1.122 18 S HN 1.515 nan 8.310 nan 0.000 0.468 19 V N 2.452 122.517 119.914 0.251 0.000 2.482 19 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 19 V C -0.546 175.598 176.094 0.084 0.000 1.026 19 V CA -0.723 61.566 62.300 -0.018 0.000 0.856 19 V CB 0.915 32.283 31.823 -0.759 0.000 1.001 19 V HN 1.046 nan 8.190 nan 0.000 0.424 20 N N 3.865 122.644 118.700 0.132 0.000 2.725 20 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 20 N C 1.139 176.743 175.510 0.157 0.000 1.103 20 N CA 1.997 55.136 53.050 0.147 0.000 0.707 20 N CB -1.130 37.439 38.487 0.137 0.000 1.043 20 N HN 1.552 nan 8.380 nan 0.000 0.553 21 G N -1.819 107.072 108.800 0.152 0.000 2.199 21 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.254 21 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.254 21 G C -0.097 174.914 174.900 0.184 0.000 0.982 21 G CA 0.338 45.520 45.100 0.136 0.000 0.632 21 G HN 0.586 nan 8.290 nan 0.000 0.529 22 Y N 3.440 123.826 120.300 0.143 0.000 2.452 22 Y HA 0.535 5.084 4.550 -0.000 0.000 0.348 22 Y C 0.688 176.762 175.900 0.290 0.000 0.985 22 Y CA -0.710 57.510 58.100 0.201 0.000 1.214 22 Y CB 0.587 39.192 38.460 0.242 0.000 1.136 22 Y HN 0.251 nan 8.280 nan 0.000 0.523 23 Q N 7.019 126.761 119.800 -0.096 0.000 2.327 23 Q HA 0.290 4.630 4.340 -0.000 0.000 0.254 23 Q C -0.948 175.125 176.000 0.122 0.000 0.952 23 Q CA -0.060 55.736 55.803 -0.011 0.000 0.884 23 Q CB 1.544 30.218 28.738 -0.106 0.000 1.224 23 Q HN 0.734 nan 8.270 nan 0.000 0.422 24 F N -1.695 118.307 119.950 0.088 0.000 2.741 24 F HA 0.716 5.243 4.527 -0.000 0.000 0.313 24 F C -1.419 174.469 175.800 0.146 0.000 1.153 24 F CA -1.231 56.866 58.000 0.162 0.000 0.931 24 F CB 1.837 41.042 39.000 0.342 0.000 1.335 24 F HN 0.363 nan 8.300 nan 0.000 0.460 25 K N 1.577 122.134 120.400 0.262 0.000 2.523 25 K HA 0.754 5.074 4.320 -0.000 0.000 0.257 25 K C -2.237 174.573 176.600 0.349 0.000 0.932 25 K CA -0.384 55.997 56.287 0.156 0.000 0.812 25 K CB 2.198 34.746 32.500 0.081 0.000 1.326 25 K HN 1.001 nan 8.250 nan 0.000 0.433 26 C N 1.639 121.159 119.300 0.366 0.000 2.802 26 C HA 0.737 5.197 4.460 -0.000 0.000 0.307 26 C C -0.525 174.674 174.990 0.348 0.000 1.222 26 C CA -0.508 58.767 59.018 0.429 0.000 1.580 26 C CB 1.617 29.770 27.740 0.687 0.000 2.119 26 C HN 0.900 nan 8.230 nan 0.000 0.479 27 T N -0.433 114.288 114.554 0.279 0.000 2.906 27 T HA 0.913 5.263 4.350 -0.000 0.000 0.295 27 T C -0.471 174.335 174.700 0.176 0.000 1.061 27 T CA -0.352 61.879 62.100 0.218 0.000 1.000 27 T CB 2.027 70.980 68.868 0.142 0.000 1.103 27 T HN 1.328 nan 8.240 nan 0.000 0.486 28 G N 0.747 109.637 108.800 0.151 0.000 2.698 28 G HA2 0.664 4.623 3.960 -0.000 0.000 0.293 28 G HA3 0.664 4.623 3.960 -0.000 0.000 0.293 28 G C -1.898 173.035 174.900 0.056 0.000 1.437 28 G CA -1.059 44.085 45.100 0.073 0.000 0.852 28 G HN 1.040 nan 8.290 nan 0.000 0.499 29 E N -0.781 119.432 120.200 0.022 0.000 2.343 29 E HA 0.801 5.151 4.350 -0.000 0.000 0.278 29 E C -0.055 176.538 176.600 -0.012 0.000 0.910 29 E CA -0.555 55.847 56.400 0.005 0.000 0.757 29 E CB 1.789 31.499 29.700 0.016 0.000 1.218 29 E HN 1.201 nan 8.360 nan 0.000 0.435 30 G N 1.000 109.782 108.800 -0.030 0.000 2.706 30 G HA2 0.688 4.648 3.960 -0.000 0.000 0.307 30 G HA3 0.688 4.648 3.960 -0.000 0.000 0.307 30 G C -1.643 173.225 174.900 -0.053 0.000 1.307 30 G CA -0.182 44.889 45.100 -0.049 0.000 0.790 30 G HN 0.866 nan 8.290 nan 0.000 0.503 31 D N -2.524 117.822 120.400 -0.090 0.000 2.671 31 D HA 0.706 5.346 4.640 -0.000 0.000 0.273 31 D C -0.052 176.160 176.300 -0.146 0.000 1.264 31 D CA -0.015 53.955 54.000 -0.050 0.000 0.788 31 D CB 1.336 42.144 40.800 0.013 0.000 1.324 31 D HN 1.325 nan 8.370 nan 0.000 0.424 32 G N -0.819 107.982 108.800 0.001 0.000 2.430 32 G HA2 0.398 4.357 3.960 -0.000 0.000 0.300 32 G HA3 0.398 4.357 3.960 -0.000 0.000 0.300 32 G C -1.846 173.245 174.900 0.317 0.000 1.330 32 G CA -1.030 44.078 45.100 0.013 0.000 0.813 32 G HN 0.465 nan 8.290 nan 0.000 0.487 33 N N 1.240 120.114 118.700 0.289 0.000 2.626 33 N HA 0.301 5.041 4.740 -0.000 0.000 0.242 33 N C -2.071 173.592 175.510 0.256 0.000 1.005 33 N CA -1.183 52.016 53.050 0.248 0.000 0.905 33 N CB 2.574 41.153 38.487 0.153 0.000 1.128 33 N HN 0.036 nan 8.380 nan 0.000 0.512 34 P HA -0.128 nan 4.420 nan 0.000 0.216 34 P C 0.663 177.790 177.300 -0.288 0.000 1.150 34 P CA 1.412 64.344 63.100 -0.281 0.000 0.843 34 P CB 0.092 31.373 31.700 -0.698 0.000 0.787 35 Y N -2.544 117.778 120.300 0.036 0.000 2.544 35 Y HA 0.082 4.632 4.550 -0.000 0.000 0.286 35 Y C 2.178 178.113 175.900 0.058 0.000 1.141 35 Y CA 0.431 58.560 58.100 0.047 0.000 1.299 35 Y CB -0.516 37.961 38.460 0.028 0.000 1.030 35 Y HN -0.102 nan 8.280 nan 0.000 0.543 36 M N -1.272 118.423 119.600 0.158 0.000 2.492 36 M HA 0.320 4.799 4.480 -0.000 0.000 0.255 36 M C 1.560 177.869 176.300 0.016 0.000 1.139 36 M CA 0.877 56.233 55.300 0.094 0.000 1.096 36 M CB -0.692 31.951 32.600 0.071 0.000 1.360 36 M HN 0.359 nan 8.290 nan 0.000 0.480 37 G N 2.262 111.080 108.800 0.031 0.000 2.147 37 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 37 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 37 G C 0.229 175.051 174.900 -0.131 0.000 1.005 37 G CA 0.648 45.751 45.100 0.006 0.000 0.713 37 G HN 0.570 nan 8.290 nan 0.000 0.515 38 T N -2.387 112.092 114.554 -0.125 0.000 2.887 38 T HA 0.794 5.144 4.350 -0.000 0.000 0.288 38 T C -0.597 173.968 174.700 -0.226 0.000 1.021 38 T CA 0.160 62.114 62.100 -0.244 0.000 1.000 38 T CB 2.458 71.217 68.868 -0.182 0.000 1.034 38 T HN 1.357 nan 8.240 nan 0.000 0.467 39 Q N 0.207 119.715 119.800 -0.487 0.000 2.527 39 Q HA 0.633 4.973 4.340 -0.000 0.000 0.280 39 Q C -1.761 173.973 176.000 -0.444 0.000 0.977 39 Q CA -1.070 54.413 55.803 -0.533 0.000 0.837 39 Q CB 1.599 29.808 28.738 -0.882 0.000 1.454 39 Q HN 0.602 nan 8.270 nan 0.000 0.387 40 T N 1.952 116.355 114.554 -0.252 0.000 2.893 40 T HA 0.716 5.066 4.350 -0.000 0.000 0.293 40 T C -1.136 173.498 174.700 -0.109 0.000 1.027 40 T CA -0.668 61.375 62.100 -0.095 0.000 0.988 40 T CB 1.467 70.356 68.868 0.035 0.000 1.043 40 T HN 0.691 nan 8.240 nan 0.000 0.461 41 M N 2.589 122.139 119.600 -0.083 0.000 2.326 41 M HA 0.573 5.053 4.480 -0.000 0.000 0.292 41 M C -1.579 174.635 176.300 -0.142 0.000 1.081 41 M CA -0.544 54.702 55.300 -0.090 0.000 0.919 41 M CB 1.768 34.331 32.600 -0.062 0.000 1.634 41 M HN 0.421 nan 8.290 nan 0.000 0.451 42 R N 5.071 125.496 120.500 -0.125 0.000 2.229 42 R HA 0.689 5.029 4.340 -0.000 0.000 0.332 42 R C -1.328 174.842 176.300 -0.218 0.000 0.989 42 R CA -0.305 55.672 56.100 -0.205 0.000 0.842 42 R CB 0.968 31.286 30.300 0.030 0.000 1.119 42 R HN 0.665 nan 8.270 nan 0.000 0.456 43 I N 2.287 122.603 120.570 -0.424 0.000 2.530 43 I HA 0.399 4.569 4.170 -0.000 0.000 0.297 43 I C -0.276 175.733 176.117 -0.180 0.000 1.011 43 I CA -0.834 60.288 61.300 -0.298 0.000 1.107 43 I CB 1.967 39.684 38.000 -0.471 0.000 1.285 43 I HN 0.310 nan 8.210 nan 0.000 0.436 44 K N 4.121 124.546 120.400 0.042 0.000 2.316 44 K HA 0.611 4.931 4.320 -0.000 0.000 0.251 44 K C -1.305 175.409 176.600 0.191 0.000 0.934 44 K CA -0.840 55.531 56.287 0.140 0.000 0.802 44 K CB 2.806 35.414 32.500 0.180 0.000 1.171 44 K HN 0.234 nan 8.250 nan 0.000 0.426 45 V N 3.880 123.909 119.914 0.191 0.000 2.353 45 V HA 0.008 4.128 4.120 -0.000 0.000 0.264 45 V C 1.048 177.257 176.094 0.191 0.000 1.049 45 V CA -0.199 62.246 62.300 0.241 0.000 0.896 45 V CB 0.837 32.782 31.823 0.205 0.000 1.025 45 V HN 0.760 nan 8.190 nan 0.000 0.475 46 V N 1.602 121.637 119.914 0.201 0.000 3.354 46 V HA 0.373 4.493 4.120 -0.000 0.000 0.258 46 V C 0.582 176.757 176.094 0.135 0.000 1.159 46 V CA 0.630 63.019 62.300 0.147 0.000 1.125 46 V CB -0.195 31.704 31.823 0.126 0.000 0.774 46 V HN 0.798 nan 8.190 nan 0.000 0.464 47 E N -0.197 120.108 120.200 0.175 0.000 2.290 47 E HA 0.566 4.915 4.350 -0.000 0.000 0.274 47 E C 0.450 177.184 176.600 0.223 0.000 0.889 47 E CA -0.180 56.311 56.400 0.152 0.000 0.760 47 E CB 1.700 31.465 29.700 0.108 0.000 1.206 47 E HN 0.329 nan 8.360 nan 0.000 0.419 48 G N 2.261 111.174 108.800 0.189 0.000 2.176 48 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.253 48 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.253 48 G C 0.496 175.585 174.900 0.315 0.000 0.979 48 G CA -0.219 45.055 45.100 0.290 0.000 0.641 48 G HN 0.729 nan 8.290 nan 0.000 0.530 49 G N 0.807 109.721 108.800 0.190 0.000 2.444 49 G HA2 0.615 4.575 3.960 -0.000 0.000 0.268 49 G HA3 0.615 4.575 3.960 -0.000 0.000 0.268 49 G C -1.421 173.522 174.900 0.073 0.000 1.203 49 G CA -0.375 44.786 45.100 0.101 0.000 0.835 49 G HN 0.293 nan 8.290 nan 0.000 0.543 50 P HA 0.208 nan 4.420 nan 0.000 0.276 50 P C -0.021 177.200 177.300 -0.131 0.000 1.230 50 P CA -0.321 62.749 63.100 -0.050 0.000 0.776 50 P CB 1.219 32.881 31.700 -0.062 0.000 0.888 51 L N 5.481 126.545 121.223 -0.265 0.000 2.456 51 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 51 L C -0.986 175.514 176.870 -0.617 0.000 1.189 51 L CA -1.409 53.081 54.840 -0.584 0.000 0.846 51 L CB 0.047 41.453 42.059 -1.089 0.000 1.111 51 L HN 0.302 nan 8.230 nan 0.000 0.475 52 P HA 0.026 nan 4.420 nan 0.000 0.255 52 P C -0.655 176.502 177.300 -0.238 0.000 1.301 52 P CA 0.408 63.262 63.100 -0.411 0.000 0.817 52 P CB -0.197 31.222 31.700 -0.468 0.000 1.259 53 F N -2.282 117.493 119.950 -0.292 0.000 2.629 53 F HA 0.804 5.331 4.527 -0.000 0.000 0.316 53 F C -0.577 175.081 175.800 -0.236 0.000 1.081 53 F CA -2.457 55.373 58.000 -0.285 0.000 0.954 53 F CB 0.469 39.241 39.000 -0.380 0.000 1.337 53 F HN -0.222 nan 8.300 nan 0.000 0.474 54 A N 1.823 124.647 122.820 0.007 0.000 2.524 54 A HA 0.183 4.503 4.320 -0.000 0.000 0.250 54 A C 0.530 178.158 177.584 0.073 0.000 1.078 54 A CA -0.228 51.798 52.037 -0.018 0.000 0.761 54 A CB -0.622 18.347 19.000 -0.051 0.000 1.012 54 A HN 0.986 nan 8.150 nan 0.000 0.500 55 F N 1.834 121.725 119.950 -0.099 0.000 2.333 55 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 55 F C 1.529 177.378 175.800 0.082 0.000 1.083 55 F CA 2.064 60.050 58.000 -0.024 0.000 1.395 55 F CB 0.134 39.099 39.000 -0.059 0.000 1.056 55 F HN 0.714 nan 8.300 nan 0.000 0.529 56 D N 0.948 121.485 120.400 0.229 0.000 2.190 56 D HA -0.241 4.398 4.640 -0.000 0.000 0.200 56 D C 2.247 178.755 176.300 0.347 0.000 0.992 56 D CA 1.916 56.075 54.000 0.264 0.000 0.854 56 D CB -0.517 40.259 40.800 -0.040 0.000 0.936 56 D HN 0.602 nan 8.370 nan 0.000 0.462 57 I N -2.133 118.477 120.570 0.066 0.000 2.916 57 I HA -0.113 4.057 4.170 -0.000 0.000 0.267 57 I C 1.654 177.479 176.117 -0.486 0.000 1.263 57 I CA 0.874 62.107 61.300 -0.111 0.000 1.471 57 I CB -0.220 37.500 38.000 -0.467 0.000 1.089 57 I HN -0.091 nan 8.210 nan 0.000 0.468 58 L N 0.723 121.735 121.223 -0.352 0.000 2.513 58 L HA 0.314 4.654 4.340 -0.000 0.000 0.222 58 L C 2.916 179.743 176.870 -0.072 0.000 1.096 58 L CA 0.511 55.144 54.840 -0.345 0.000 0.857 58 L CB -0.563 41.248 42.059 -0.413 0.000 1.026 58 L HN 0.253 nan 8.230 nan 0.000 0.469 59 A N 1.337 124.215 122.820 0.097 0.000 1.896 59 A HA -0.310 4.009 4.320 -0.000 0.000 0.220 59 A C 2.377 180.032 177.584 0.118 0.000 1.206 59 A CA 2.855 55.051 52.037 0.266 0.000 0.647 59 A CB -1.195 18.031 19.000 0.378 0.000 0.828 59 A HN 0.502 nan 8.150 nan 0.000 0.455 60 T N -3.511 110.967 114.554 -0.128 0.000 3.163 60 T HA 0.084 4.433 4.350 -0.000 0.000 0.260 60 T C 1.452 176.060 174.700 -0.154 0.000 1.156 60 T CA 1.381 63.325 62.100 -0.259 0.000 1.072 60 T CB -0.140 68.396 68.868 -0.553 0.000 0.937 60 T HN 0.268 nan 8.240 nan 0.000 0.528 61 S N -0.033 115.667 115.700 0.001 0.000 2.503 61 S HA 0.377 4.846 4.470 -0.000 0.000 0.215 61 S C 0.185 174.832 174.600 0.079 0.000 1.003 61 S CA -0.470 57.825 58.200 0.158 0.000 0.910 61 S CB -0.137 63.142 63.200 0.132 0.000 0.790 61 S HN 0.521 nan 8.310 nan 0.000 0.514 67 K N 0.555 120.926 120.400 -0.049 0.000 2.362 67 K HA -0.004 4.316 4.320 -0.000 0.000 0.200 67 K C 1.552 177.981 176.600 -0.284 0.000 1.046 67 K CA 1.113 57.093 56.287 -0.512 0.000 0.952 67 K CB -0.763 30.739 32.500 -1.664 0.000 0.753 67 K HN 0.526 nan 8.250 nan 0.000 0.466 68 T N 0.897 115.534 114.554 0.138 0.000 2.962 68 T HA -0.024 4.325 4.350 -0.000 0.000 0.270 68 T C 0.492 175.052 174.700 -0.234 0.000 1.088 68 T CA 0.644 62.780 62.100 0.060 0.000 1.127 68 T CB -0.204 68.719 68.868 0.092 0.000 0.883 68 T HN 0.093 nan 8.240 nan 0.000 0.493 69 F N 1.607 121.571 119.950 0.022 0.000 2.759 69 F HA 0.456 4.982 4.527 -0.001 0.000 0.322 69 F C 0.125 175.898 175.800 -0.045 0.000 1.199 69 F CA -0.787 57.197 58.000 -0.027 0.000 1.272 69 F CB -0.499 38.490 39.000 -0.020 0.000 1.467 69 F HN 0.022 nan 8.300 nan 0.000 0.561 70 I N 1.129 121.744 120.570 0.075 0.000 2.406 70 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 70 I C 0.011 176.173 176.117 0.076 0.000 0.999 70 I CA -1.045 60.278 61.300 0.038 0.000 1.124 70 I CB 1.886 39.887 38.000 0.001 0.000 1.289 70 I HN 0.067 nan 8.210 nan 0.000 0.441 71 K N 5.646 126.059 120.400 0.022 0.000 2.349 71 K HA 0.221 4.541 4.320 -0.000 0.000 0.288 71 K C -0.872 175.709 176.600 -0.032 0.000 1.058 71 K CA -0.275 56.051 56.287 0.065 0.000 0.953 71 K CB 0.372 32.921 32.500 0.082 0.000 0.997 71 K HN 0.502 nan 8.250 nan 0.000 0.477 72 H N 2.018 121.092 119.070 0.006 0.000 2.597 72 H HA 0.143 4.699 4.556 -0.001 0.000 0.303 72 H C 0.019 175.331 175.328 -0.026 0.000 1.057 72 H CA -0.098 55.928 56.048 -0.037 0.000 1.261 72 H CB 1.283 31.014 29.762 -0.053 0.000 1.397 72 H HN 0.715 nan 8.280 nan 0.000 0.461 73 T N 0.069 114.609 114.554 -0.023 0.000 2.912 73 T HA 0.243 4.593 4.350 -0.000 0.000 0.280 73 T C 0.325 175.025 174.700 0.000 0.000 0.989 73 T CA -1.129 60.972 62.100 0.003 0.000 0.995 73 T CB 0.923 69.786 68.868 -0.008 0.000 1.077 73 T HN 0.577 nan 8.240 nan 0.000 0.531 74 K N -0.014 120.428 120.400 0.070 0.000 3.020 74 K HA -0.235 4.084 4.320 -0.000 0.000 0.266 74 K C 1.098 177.797 176.600 0.164 0.000 1.067 74 K CA 1.067 57.448 56.287 0.156 0.000 0.780 74 K CB -2.253 30.437 32.500 0.316 0.000 1.220 74 K HN 1.794 nan 8.250 nan 0.000 0.483 75 G N 0.387 109.242 108.800 0.092 0.000 2.155 75 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.257 75 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.257 75 G C 0.313 175.244 174.900 0.052 0.000 0.983 75 G CA 0.343 45.487 45.100 0.073 0.000 0.676 75 G HN 0.442 nan 8.290 nan 0.000 0.528 76 I N 2.097 122.672 120.570 0.007 0.000 2.662 76 I HA 0.133 4.303 4.170 -0.000 0.000 0.285 76 I C -1.429 174.653 176.117 -0.060 0.000 1.161 76 I CA -1.472 59.776 61.300 -0.086 0.000 1.415 76 I CB 0.547 38.345 38.000 -0.337 0.000 1.385 76 I HN -0.067 nan 8.210 nan 0.000 0.552 77 P HA -0.049 nan 4.420 nan 0.000 0.266 77 P C -0.641 176.473 177.300 -0.310 0.000 1.195 77 P CA -0.040 62.948 63.100 -0.187 0.000 0.768 77 P CB 0.438 32.043 31.700 -0.157 0.000 0.838 78 D N 2.453 122.556 120.400 -0.495 0.000 2.456 78 D HA 0.065 4.705 4.640 -0.000 0.000 0.219 78 D C 0.712 176.749 176.300 -0.438 0.000 1.126 78 D CA -0.421 53.144 54.000 -0.725 0.000 0.890 78 D CB -0.139 40.217 40.800 -0.741 0.000 1.025 78 D HN 0.200 nan 8.370 nan 0.000 0.511 79 F N 3.331 122.953 119.950 -0.547 0.000 2.154 79 F HA -0.218 4.309 4.527 -0.001 0.000 0.301 79 F C 1.139 176.557 175.800 -0.636 0.000 1.087 79 F CA 1.633 59.284 58.000 -0.581 0.000 1.274 79 F CB -0.018 38.444 39.000 -0.897 0.000 1.009 79 F HN 0.324 nan 8.300 nan 0.000 0.485 80 F N 0.174 120.055 119.950 -0.115 0.000 2.118 80 F HA -0.011 4.516 4.527 -0.001 0.000 0.293 80 F C 2.293 178.106 175.800 0.021 0.000 1.102 80 F CA 1.069 58.914 58.000 -0.259 0.000 1.247 80 F CB -0.937 37.858 39.000 -0.341 0.000 1.017 80 F HN -0.315 nan 8.300 nan 0.000 0.475 81 K N 0.281 120.793 120.400 0.188 0.000 2.147 81 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 81 K C 1.912 178.619 176.600 0.178 0.000 1.049 81 K CA 1.218 57.651 56.287 0.244 0.000 0.936 81 K CB -0.344 32.168 32.500 0.020 0.000 0.722 81 K HN 0.402 nan 8.250 nan 0.000 0.446 82 Q N 0.048 119.804 119.800 -0.072 0.000 2.369 82 Q HA -0.016 4.324 4.340 -0.000 0.000 0.206 82 Q C 1.599 177.608 176.000 0.015 0.000 0.963 82 Q CA 0.744 56.447 55.803 -0.167 0.000 0.894 82 Q CB 0.242 28.577 28.738 -0.670 0.000 0.965 82 Q HN 0.156 nan 8.270 nan 0.000 0.475 83 S N -0.036 115.660 115.700 -0.006 0.000 2.522 83 S HA 0.039 4.509 4.470 -0.000 0.000 0.227 83 S C 0.115 174.595 174.600 -0.201 0.000 0.986 83 S CA 0.215 58.358 58.200 -0.094 0.000 0.929 83 S CB 0.064 63.149 63.200 -0.191 0.000 0.769 83 S HN 0.165 nan 8.310 nan 0.000 0.529 84 F N 2.086 122.117 119.950 0.136 0.000 2.382 84 F HA 0.286 4.813 4.527 -0.000 0.000 0.331 84 F C -1.143 174.698 175.800 0.069 0.000 1.121 84 F CA -2.164 55.898 58.000 0.104 0.000 1.183 84 F CB 0.390 39.448 39.000 0.098 0.000 1.207 84 F HN -0.088 nan 8.300 nan 0.000 0.555 85 P HA -0.028 nan 4.420 nan 0.000 0.236 85 P C 0.613 178.041 177.300 0.214 0.000 1.177 85 P CA 0.889 64.166 63.100 0.295 0.000 0.773 85 P CB 0.241 32.042 31.700 0.168 0.000 0.878 86 E N 0.416 120.663 120.200 0.079 0.000 2.118 86 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 86 E C 1.423 177.994 176.600 -0.048 0.000 0.992 86 E CA 1.401 57.809 56.400 0.013 0.000 0.804 86 E CB -0.744 28.944 29.700 -0.019 0.000 0.741 86 E HN 0.332 nan 8.360 nan 0.000 0.458 87 G N -0.602 108.057 108.800 -0.235 0.000 2.587 87 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.212 87 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.212 87 G C -0.449 174.365 174.900 -0.144 0.000 1.327 87 G CA -0.449 44.402 45.100 -0.415 0.000 0.898 87 G HN 0.412 nan 8.290 nan 0.000 0.551 88 F N -2.645 117.255 119.950 -0.084 0.000 2.817 88 F HA 0.879 5.406 4.527 -0.001 0.000 0.317 88 F C -0.051 175.834 175.800 0.141 0.000 1.168 88 F CA -0.235 57.799 58.000 0.057 0.000 0.911 88 F CB 1.266 40.377 39.000 0.186 0.000 1.337 88 F HN 1.389 nan 8.300 nan 0.000 0.464 89 T N -1.395 113.430 114.554 0.451 0.000 2.916 89 T HA 0.738 5.087 4.350 -0.000 0.000 0.292 89 T C -1.653 173.361 174.700 0.523 0.000 1.064 89 T CA -0.609 61.650 62.100 0.265 0.000 1.011 89 T CB 2.351 71.258 68.868 0.064 0.000 1.152 89 T HN 1.367 nan 8.240 nan 0.000 0.510 90 W N 1.354 122.773 121.300 0.197 0.000 3.138 90 W HA 0.690 5.350 4.660 -0.000 0.000 0.331 90 W C -1.347 175.116 176.519 -0.094 0.000 1.166 90 W CA -0.969 56.412 57.345 0.059 0.000 1.212 90 W CB 1.148 30.696 29.460 0.147 0.000 1.399 90 W HN 1.043 nan 8.180 nan 0.000 0.514 91 E N 3.212 123.481 120.200 0.114 0.000 2.248 91 E HA 0.762 5.112 4.350 -0.000 0.000 0.267 91 E C -1.514 175.115 176.600 0.047 0.000 0.877 91 E CA -1.080 55.308 56.400 -0.019 0.000 0.759 91 E CB 3.494 33.144 29.700 -0.082 0.000 1.182 91 E HN 0.596 nan 8.360 nan 0.000 0.418 92 R N 1.658 122.191 120.500 0.054 0.000 2.680 92 R HA 0.549 4.888 4.340 -0.000 0.000 0.269 92 R C -2.160 174.140 176.300 0.000 0.000 1.026 92 R CA -0.861 55.262 56.100 0.038 0.000 0.889 92 R CB 2.628 32.991 30.300 0.106 0.000 1.241 92 R HN 0.442 nan 8.270 nan 0.000 0.463 93 V N 2.560 122.485 119.914 0.019 0.000 2.525 93 V HA 0.533 4.653 4.120 -0.000 0.000 0.299 93 V C -1.320 174.839 176.094 0.109 0.000 1.034 93 V CA -0.122 62.202 62.300 0.041 0.000 0.863 93 V CB 2.106 33.943 31.823 0.024 0.000 0.999 93 V HN 0.861 nan 8.190 nan 0.000 0.423 94 T N 7.493 122.132 114.554 0.141 0.000 2.771 94 T HA 0.506 4.855 4.350 -0.000 0.000 0.281 94 T C -0.397 174.394 174.700 0.152 0.000 0.982 94 T CA -0.324 61.872 62.100 0.159 0.000 0.978 94 T CB 0.946 69.894 68.868 0.133 0.000 0.930 94 T HN 0.763 nan 8.240 nan 0.000 0.447 95 R N 2.789 123.327 120.500 0.064 0.000 2.343 95 R HA 0.424 4.764 4.340 -0.000 0.000 0.320 95 R C -1.265 175.040 176.300 0.008 0.000 0.956 95 R CA -0.578 55.569 56.100 0.079 0.000 0.836 95 R CB 0.579 30.928 30.300 0.081 0.000 1.151 95 R HN 0.548 nan 8.270 nan 0.000 0.450 96 Y N 1.871 122.193 120.300 0.037 0.000 2.301 96 Y HA 0.022 4.571 4.550 -0.001 0.000 0.325 96 Y C 1.557 177.521 175.900 0.107 0.000 1.203 96 Y CA -0.124 58.024 58.100 0.080 0.000 1.255 96 Y CB 1.432 39.932 38.460 0.067 0.000 1.232 96 Y HN 0.676 nan 8.280 nan 0.000 0.501 97 E N -0.145 120.251 120.200 0.326 0.000 2.333 97 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 97 E C 0.207 176.914 176.600 0.178 0.000 1.007 97 E CA 1.592 58.156 56.400 0.273 0.000 0.845 97 E CB -0.152 29.736 29.700 0.313 0.000 0.766 97 E HN 0.747 nan 8.360 nan 0.000 0.507 98 D N -0.776 119.730 120.400 0.176 0.000 2.388 98 D HA 0.153 4.792 4.640 -0.000 0.000 0.221 98 D C 1.243 177.565 176.300 0.037 0.000 1.133 98 D CA 0.326 54.387 54.000 0.101 0.000 0.831 98 D CB 0.644 41.507 40.800 0.103 0.000 0.962 98 D HN 0.328 nan 8.370 nan 0.000 0.502 99 G N -0.540 108.272 108.800 0.020 0.000 2.313 99 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.215 99 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.215 99 G C 0.750 175.528 174.900 -0.203 0.000 1.023 99 G CA -0.159 44.909 45.100 -0.053 0.000 0.626 99 G HN 0.753 nan 8.290 nan 0.000 0.503 100 G N -0.028 108.514 108.800 -0.430 0.000 2.380 100 G HA2 0.537 4.497 3.960 -0.000 0.000 0.242 100 G HA3 0.537 4.497 3.960 -0.000 0.000 0.242 100 G C -0.284 174.219 174.900 -0.662 0.000 1.298 100 G CA 0.760 45.097 45.100 -1.273 0.000 0.878 100 G HN 1.139 nan 8.290 nan 0.000 0.542 101 V N 2.695 122.292 119.914 -0.528 0.000 2.638 101 V HA 0.513 4.632 4.120 -0.000 0.000 0.306 101 V C -1.091 175.159 176.094 0.260 0.000 1.052 101 V CA -0.710 61.589 62.300 -0.002 0.000 0.885 101 V CB 1.848 33.669 31.823 -0.002 0.000 0.999 101 V HN 0.670 nan 8.190 nan 0.000 0.424 102 F N 3.219 123.301 119.950 0.220 0.000 2.445 102 F HA 0.661 5.188 4.527 -0.000 0.000 0.348 102 F C 0.215 176.070 175.800 0.091 0.000 1.125 102 F CA -0.062 58.073 58.000 0.225 0.000 0.983 102 F CB 1.665 40.867 39.000 0.337 0.000 1.198 102 F HN 0.487 nan 8.300 nan 0.000 0.436 103 T N 5.373 119.737 114.554 -0.316 0.000 2.824 103 T HA 0.745 5.095 4.350 -0.000 0.000 0.280 103 T C -0.870 173.563 174.700 -0.444 0.000 0.995 103 T CA -0.617 61.322 62.100 -0.268 0.000 1.009 103 T CB 1.759 70.528 68.868 -0.165 0.000 0.955 103 T HN 0.296 nan 8.240 nan 0.000 0.452 104 V N 3.153 122.888 119.914 -0.297 0.000 2.925 104 V HA 0.673 4.792 4.120 -0.000 0.000 0.311 104 V C -0.849 175.012 176.094 -0.388 0.000 1.104 104 V CA -0.993 61.085 62.300 -0.369 0.000 0.954 104 V CB 2.098 33.755 31.823 -0.278 0.000 1.022 104 V HN 0.840 nan 8.190 nan 0.000 0.427 105 M N 4.202 123.514 119.600 -0.480 0.000 2.142 105 M HA 0.528 5.007 4.480 -0.000 0.000 0.299 105 M C -1.079 174.827 176.300 -0.657 0.000 0.960 105 M CA -0.139 54.874 55.300 -0.478 0.000 0.920 105 M CB 1.485 33.884 32.600 -0.335 0.000 1.541 105 M HN 0.760 nan 8.290 nan 0.000 0.429 106 Q N 2.920 122.179 119.800 -0.901 0.000 2.342 106 Q HA 0.399 4.739 4.340 -0.000 0.000 0.267 106 Q C -1.849 173.816 176.000 -0.559 0.000 1.038 106 Q CA -0.242 54.995 55.803 -0.943 0.000 0.832 106 Q CB 2.096 29.744 28.738 -1.815 0.000 1.323 106 Q HN 0.855 nan 8.270 nan 0.000 0.448 107 D N 1.995 122.198 120.400 -0.328 0.000 2.391 107 D HA 0.381 5.021 4.640 -0.000 0.000 0.245 107 D C -1.256 174.980 176.300 -0.106 0.000 1.069 107 D CA -0.187 53.711 54.000 -0.170 0.000 0.831 107 D CB 1.592 42.349 40.800 -0.072 0.000 1.204 107 D HN 0.369 nan 8.370 nan 0.000 0.503 108 T N 2.098 116.520 114.554 -0.221 0.000 2.792 108 T HA 0.457 4.806 4.350 -0.000 0.000 0.280 108 T C -0.233 174.409 174.700 -0.096 0.000 0.990 108 T CA -0.566 61.421 62.100 -0.188 0.000 0.960 108 T CB 1.289 69.703 68.868 -0.757 0.000 0.939 108 T HN 0.440 nan 8.240 nan 0.000 0.439 109 S N 2.669 118.445 115.700 0.127 0.000 2.667 109 S HA 0.849 5.319 4.470 -0.000 0.000 0.292 109 S C -1.401 173.353 174.600 0.257 0.000 1.126 109 S CA -1.022 57.281 58.200 0.171 0.000 0.881 109 S CB 1.628 64.885 63.200 0.094 0.000 1.132 109 S HN 0.466 nan 8.310 nan 0.000 0.492 110 L N 1.090 122.459 121.223 0.244 0.000 2.372 110 L HA 0.776 5.116 4.340 -0.000 0.000 0.274 110 L C -1.255 175.657 176.870 0.070 0.000 0.988 110 L CA -0.210 54.704 54.840 0.122 0.000 0.833 110 L CB 1.353 43.465 42.059 0.089 0.000 1.236 110 L HN 0.858 nan 8.230 nan 0.000 0.410 111 E N 3.222 123.438 120.200 0.027 0.000 2.218 111 E HA 0.421 4.771 4.350 -0.000 0.000 0.263 111 E C -0.767 175.834 176.600 0.001 0.000 0.879 111 E CA -0.083 56.328 56.400 0.018 0.000 0.762 111 E CB 1.129 30.838 29.700 0.014 0.000 1.166 111 E HN 0.583 nan 8.360 nan 0.000 0.415 112 D N 3.379 123.781 120.400 0.004 0.000 2.811 112 D HA -0.243 4.397 4.640 -0.000 0.000 0.231 112 D C 0.675 176.970 176.300 -0.009 0.000 1.157 112 D CA 1.535 55.535 54.000 -0.001 0.000 0.716 112 D CB -0.920 39.879 40.800 -0.001 0.000 1.077 112 D HN 0.915 nan 8.370 nan 0.000 0.428 113 G N -0.919 107.870 108.800 -0.018 0.000 2.159 113 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.256 113 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.256 113 G C 0.429 175.303 174.900 -0.042 0.000 0.977 113 G CA 0.442 45.522 45.100 -0.033 0.000 0.652 113 G HN 0.774 nan 8.290 nan 0.000 0.531 114 C N 1.095 120.373 119.300 -0.037 0.000 2.382 114 C HA 0.775 5.234 4.460 -0.000 0.000 0.327 114 C C 0.887 175.843 174.990 -0.057 0.000 1.250 114 C CA -1.233 57.761 59.018 -0.041 0.000 1.707 114 C CB 0.215 27.936 27.740 -0.032 0.000 2.272 114 C HN 0.425 nan 8.230 nan 0.000 0.506 115 L N 5.799 126.978 121.223 -0.074 0.000 2.367 115 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 115 L C -0.216 176.536 176.870 -0.198 0.000 1.129 115 L CA -0.048 54.746 54.840 -0.076 0.000 0.839 115 L CB 1.080 43.138 42.059 -0.002 0.000 1.133 115 L HN 0.436 nan 8.230 nan 0.000 0.453 116 V N 3.813 123.689 119.914 -0.064 0.000 2.409 116 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 116 V C -0.806 175.389 176.094 0.168 0.000 1.020 116 V CA -0.666 61.604 62.300 -0.050 0.000 0.848 116 V CB 1.355 33.184 31.823 0.010 0.000 0.990 116 V HN 0.339 nan 8.190 nan 0.000 0.430 117 Y N 3.058 123.421 120.300 0.104 0.000 2.377 117 Y HA 0.672 5.222 4.550 -0.000 0.000 0.339 117 Y C -0.018 175.961 175.900 0.132 0.000 1.011 117 Y CA -1.548 56.617 58.100 0.110 0.000 1.093 117 Y CB 1.371 39.930 38.460 0.165 0.000 1.201 117 Y HN 0.688 nan 8.280 nan 0.000 0.455 118 H N 1.629 120.762 119.070 0.105 0.000 2.970 118 H HA 0.763 5.319 4.556 -0.000 0.000 0.315 118 H C -1.545 173.714 175.328 -0.116 0.000 0.992 118 H CA -1.101 54.946 56.048 -0.001 0.000 1.363 118 H CB 0.911 30.654 29.762 -0.031 0.000 1.532 118 H HN 0.771 nan 8.280 nan 0.000 0.514 119 A N 5.366 128.109 122.820 -0.130 0.000 2.303 119 A HA 0.530 4.850 4.320 -0.000 0.000 0.320 119 A C -0.600 176.740 177.584 -0.407 0.000 1.192 119 A CA -0.876 50.949 52.037 -0.354 0.000 0.821 119 A CB 0.587 19.422 19.000 -0.275 0.000 1.188 119 A HN 0.652 nan 8.150 nan 0.000 0.492 120 K N 2.178 122.283 120.400 -0.492 0.000 2.316 120 K HA 0.491 4.810 4.320 -0.000 0.000 0.267 120 K C -0.512 175.856 176.600 -0.386 0.000 1.025 120 K CA -0.479 55.557 56.287 -0.418 0.000 0.896 120 K CB 1.690 33.940 32.500 -0.416 0.000 1.124 120 K HN 0.630 nan 8.250 nan 0.000 0.451 121 V N -0.207 119.493 119.914 -0.357 0.000 2.769 121 V HA 0.686 4.806 4.120 -0.000 0.000 0.312 121 V C -0.555 175.303 176.094 -0.393 0.000 1.058 121 V CA -0.348 61.680 62.300 -0.453 0.000 0.952 121 V CB 2.015 33.604 31.823 -0.390 0.000 1.019 121 V HN 0.641 nan 8.190 nan 0.000 0.445 122 T N 3.328 117.575 114.554 -0.512 0.000 3.050 122 T HA 0.675 5.025 4.350 -0.000 0.000 0.310 122 T C -0.017 174.553 174.700 -0.217 0.000 0.978 122 T CA 0.015 61.955 62.100 -0.267 0.000 1.013 122 T CB 1.026 69.784 68.868 -0.184 0.000 1.000 122 T HN 1.335 nan 8.240 nan 0.000 0.447 123 G N 1.792 110.622 108.800 0.049 0.000 2.372 123 G HA2 0.693 4.652 3.960 -0.000 0.000 0.323 123 G HA3 0.693 4.652 3.960 -0.000 0.000 0.323 123 G C -0.364 174.723 174.900 0.310 0.000 1.152 123 G CA -0.739 44.594 45.100 0.388 0.000 0.906 123 G HN 0.896 nan 8.290 nan 0.000 0.460 124 V N 0.266 120.356 119.914 0.293 0.000 3.007 124 V HA 0.659 4.778 4.120 -0.000 0.000 0.311 124 V C 0.217 176.332 176.094 0.035 0.000 1.120 124 V CA -1.158 61.232 62.300 0.150 0.000 0.980 124 V CB 1.887 33.744 31.823 0.056 0.000 1.033 124 V HN 0.747 nan 8.190 nan 0.000 0.429 125 N N 0.013 118.742 118.700 0.048 0.000 2.741 125 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 125 N C -0.565 174.896 175.510 -0.082 0.000 1.112 125 N CA 1.300 54.337 53.050 -0.021 0.000 0.750 125 N CB -1.696 36.753 38.487 -0.063 0.000 1.119 125 N HN 0.787 nan 8.380 nan 0.000 0.561 126 F N 1.972 121.913 119.950 -0.014 0.000 2.504 126 F HA 0.187 4.713 4.527 -0.000 0.000 0.369 126 F C -1.199 174.588 175.800 -0.023 0.000 1.082 126 F CA -1.363 56.609 58.000 -0.046 0.000 1.216 126 F CB 0.332 39.269 39.000 -0.105 0.000 1.108 126 F HN -0.096 nan 8.300 nan 0.000 0.554 127 P HA 0.006 nan 4.420 nan 0.000 0.264 127 P C 0.268 177.617 177.300 0.081 0.000 1.193 127 P CA 0.188 63.333 63.100 0.075 0.000 0.763 127 P CB 1.039 32.771 31.700 0.054 0.000 0.810 128 S N 2.582 118.319 115.700 0.061 0.000 2.374 128 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 128 S C 1.338 175.959 174.600 0.035 0.000 1.037 128 S CA 1.773 60.002 58.200 0.048 0.000 1.024 128 S CB -0.670 62.553 63.200 0.038 0.000 0.861 128 S HN 0.621 nan 8.310 nan 0.000 0.456 129 N N 0.585 119.305 118.700 0.033 0.000 2.270 129 N HA 0.222 4.962 4.740 -0.000 0.000 0.198 129 N C 0.503 176.028 175.510 0.026 0.000 1.117 129 N CA -0.199 52.865 53.050 0.024 0.000 0.845 129 N CB 0.378 38.877 38.487 0.020 0.000 0.980 129 N HN 0.321 nan 8.380 nan 0.000 0.486 130 G N -0.600 108.223 108.800 0.039 0.000 2.572 130 G HA2 0.353 4.313 3.960 -0.000 0.000 0.261 130 G HA3 0.353 4.313 3.960 -0.000 0.000 0.261 130 G C 0.977 175.892 174.900 0.024 0.000 1.197 130 G CA -0.194 44.933 45.100 0.045 0.000 0.870 130 G HN 0.189 nan 8.290 nan 0.000 0.548 131 A N 0.276 123.107 122.820 0.018 0.000 1.978 131 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 131 A C 2.498 180.062 177.584 -0.034 0.000 1.170 131 A CA 1.921 53.951 52.037 -0.012 0.000 0.636 131 A CB -0.482 18.507 19.000 -0.018 0.000 0.810 131 A HN 0.524 nan 8.150 nan 0.000 0.448 132 V N -0.299 119.596 119.914 -0.032 0.000 2.270 132 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 132 V C 2.570 178.621 176.094 -0.072 0.000 1.043 132 V CA 1.995 64.239 62.300 -0.094 0.000 1.014 132 V CB -0.586 31.122 31.823 -0.191 0.000 0.645 132 V HN 0.508 nan 8.190 nan 0.000 0.447 133 M N -0.626 118.956 119.600 -0.031 0.000 2.394 133 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 133 M C 1.847 178.132 176.300 -0.025 0.000 1.073 133 M CA 1.193 56.484 55.300 -0.014 0.000 1.111 133 M CB -0.934 31.678 32.600 0.021 0.000 1.401 133 M HN 0.348 nan 8.290 nan 0.000 0.448 134 Q N 0.417 120.202 119.800 -0.025 0.000 2.319 134 Q HA 0.114 4.454 4.340 -0.000 0.000 0.202 134 Q C -0.011 175.961 176.000 -0.047 0.000 0.896 134 Q CA 0.023 55.807 55.803 -0.032 0.000 0.942 134 Q CB 0.301 29.027 28.738 -0.021 0.000 1.083 134 Q HN 0.435 nan 8.270 nan 0.000 0.510 135 K N 0.942 121.308 120.400 -0.057 0.000 3.257 135 K HA -0.179 4.141 4.320 -0.000 0.000 0.270 135 K C -0.218 176.343 176.600 -0.064 0.000 0.984 135 K CA 0.521 56.766 56.287 -0.069 0.000 0.739 135 K CB -0.967 31.484 32.500 -0.083 0.000 1.351 135 K HN 0.189 nan 8.250 nan 0.000 0.463 136 K N 0.749 121.111 120.400 -0.063 0.000 2.726 136 K HA 0.038 4.357 4.320 -0.000 0.000 0.209 136 K C 0.374 176.924 176.600 -0.083 0.000 1.082 136 K CA 0.063 56.311 56.287 -0.064 0.000 1.081 136 K CB 0.904 33.374 32.500 -0.050 0.000 0.830 136 K HN 0.396 nan 8.250 nan 0.000 0.470 137 T N -1.627 112.868 114.554 -0.098 0.000 2.929 137 T HA 0.384 4.734 4.350 -0.000 0.000 0.284 137 T C 0.168 174.788 174.700 -0.134 0.000 1.014 137 T CA -0.747 61.270 62.100 -0.140 0.000 1.051 137 T CB 1.636 70.397 68.868 -0.180 0.000 1.028 137 T HN 0.015 nan 8.240 nan 0.000 0.485 138 K N 1.566 121.870 120.400 -0.160 0.000 3.239 138 K HA 0.527 4.847 4.320 -0.000 0.000 0.204 138 K C 0.366 176.899 176.600 -0.112 0.000 1.126 138 K CA -0.612 55.604 56.287 -0.119 0.000 0.948 138 K CB 0.659 33.097 32.500 -0.102 0.000 0.818 138 K HN 1.230 nan 8.250 nan 0.000 0.480 139 G N 0.842 109.544 108.800 -0.163 0.000 2.712 139 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.686 139 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.686 139 G C -1.083 173.724 174.900 -0.156 0.000 1.321 139 G CA -1.077 43.958 45.100 -0.108 0.000 0.813 139 G HN 0.224 nan 8.290 nan 0.000 0.599 140 W N 0.654 122.020 121.300 0.110 0.000 2.375 140 W HA 0.624 5.283 4.660 -0.000 0.000 0.336 140 W C 0.817 177.410 176.519 0.124 0.000 1.160 140 W CA -0.599 56.819 57.345 0.122 0.000 1.266 140 W CB 0.851 30.371 29.460 0.100 0.000 1.195 140 W HN 0.536 nan 8.180 nan 0.000 0.599 141 E N 2.336 122.782 120.200 0.409 0.000 2.312 141 E HA 0.291 4.641 4.350 -0.000 0.000 0.259 141 E C -1.898 174.837 176.600 0.225 0.000 1.122 141 E CA -1.612 54.945 56.400 0.262 0.000 0.922 141 E CB -0.176 29.635 29.700 0.185 0.000 1.109 141 E HN 0.059 nan 8.360 nan 0.000 0.442 142 P HA 0.072 nan 4.420 nan 0.000 0.273 142 P C -0.521 176.831 177.300 0.088 0.000 1.250 142 P CA -0.172 62.998 63.100 0.117 0.000 0.793 142 P CB 0.701 32.448 31.700 0.079 0.000 1.011 143 S N -1.593 114.156 115.700 0.080 0.000 2.656 143 S HA 0.625 5.095 4.470 -0.000 0.000 0.273 143 S C -1.057 173.583 174.600 0.067 0.000 1.168 143 S CA -0.629 57.598 58.200 0.046 0.000 0.817 143 S CB 1.199 64.397 63.200 -0.004 0.000 1.146 143 S HN 0.329 nan 8.310 nan 0.000 0.475 144 T N 1.346 115.919 114.554 0.032 0.000 2.840 144 T HA 0.500 4.849 4.350 -0.000 0.000 0.287 144 T C -0.977 173.769 174.700 0.077 0.000 0.991 144 T CA -0.447 61.678 62.100 0.041 0.000 0.964 144 T CB 1.311 70.146 68.868 -0.056 0.000 0.954 144 T HN 0.701 nan 8.240 nan 0.000 0.438 145 E N 3.561 123.845 120.200 0.141 0.000 2.249 145 E HA 0.496 4.845 4.350 -0.000 0.000 0.280 145 E C -0.821 175.838 176.600 0.098 0.000 1.016 145 E CA -0.613 55.839 56.400 0.086 0.000 0.830 145 E CB 1.051 30.838 29.700 0.145 0.000 1.081 145 E HN 0.517 nan 8.360 nan 0.000 0.395 146 M N 5.308 124.935 119.600 0.046 0.000 2.205 146 M HA 0.354 4.834 4.480 -0.000 0.000 0.344 146 M C -1.836 174.294 176.300 -0.282 0.000 1.085 146 M CA -0.668 54.563 55.300 -0.115 0.000 1.001 146 M CB 0.604 33.275 32.600 0.117 0.000 1.626 146 M HN 0.477 nan 8.290 nan 0.000 0.442 147 L N 5.940 126.776 121.223 -0.645 0.000 2.354 147 L HA 0.751 5.091 4.340 -0.000 0.000 0.264 147 L C -1.327 175.301 176.870 -0.403 0.000 1.008 147 L CA -0.585 53.913 54.840 -0.569 0.000 0.819 147 L CB 2.150 43.797 42.059 -0.687 0.000 1.339 147 L HN 0.722 nan 8.230 nan 0.000 0.420 148 Y N -0.140 120.057 120.300 -0.171 0.000 2.620 148 Y HA 0.671 5.220 4.550 -0.001 0.000 0.331 148 Y C -3.118 172.794 175.900 0.020 0.000 1.173 148 Y CA -2.634 55.465 58.100 -0.002 0.000 1.076 148 Y CB 0.863 39.426 38.460 0.171 0.000 1.336 148 Y HN 0.282 nan 8.280 nan 0.000 0.459 149 P HA 0.498 nan 4.420 nan 0.000 0.268 149 P C -0.831 176.593 177.300 0.207 0.000 1.204 149 P CA 0.424 63.625 63.100 0.168 0.000 0.768 149 P CB 1.145 32.951 31.700 0.176 0.000 0.842 150 A N 2.058 124.933 122.820 0.093 0.000 2.590 150 A HA 0.468 4.788 4.320 -0.000 0.000 0.294 150 A C -0.779 176.824 177.584 0.032 0.000 1.046 150 A CA -0.550 51.543 52.037 0.094 0.000 0.684 150 A CB 0.367 19.438 19.000 0.118 0.000 1.279 150 A HN 0.489 nan 8.150 nan 0.000 0.415 151 D N 0.367 120.791 120.400 0.039 0.000 2.751 151 D HA -0.165 4.474 4.640 -0.000 0.000 0.233 151 D C 1.144 177.455 176.300 0.019 0.000 1.149 151 D CA 3.042 57.053 54.000 0.019 0.000 0.682 151 D CB -1.287 39.511 40.800 -0.004 0.000 1.068 151 D HN 2.373 nan 8.370 nan 0.000 0.429 152 G N -1.697 107.123 108.800 0.032 0.000 2.155 152 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.257 152 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.257 152 G C 0.675 175.608 174.900 0.056 0.000 0.983 152 G CA 0.840 45.959 45.100 0.033 0.000 0.676 152 G HN 1.079 nan 8.290 nan 0.000 0.528 153 G N -1.534 107.301 108.800 0.057 0.000 2.933 153 G HA2 0.703 4.663 3.960 -0.000 0.000 0.203 153 G HA3 0.703 4.663 3.960 -0.000 0.000 0.203 153 G C -1.409 173.443 174.900 -0.080 0.000 1.170 153 G CA -0.023 45.123 45.100 0.075 0.000 0.880 153 G HN 1.156 nan 8.290 nan 0.000 0.573 154 L N 0.709 121.733 121.223 -0.332 0.000 2.356 154 L HA 0.749 5.089 4.340 -0.000 0.000 0.277 154 L C 0.061 176.810 176.870 -0.202 0.000 0.996 154 L CA -0.784 53.836 54.840 -0.367 0.000 0.822 154 L CB 1.784 43.334 42.059 -0.849 0.000 1.256 154 L HN 0.566 nan 8.230 nan 0.000 0.413 155 R N 3.039 123.380 120.500 -0.265 0.000 2.368 155 R HA 0.788 5.127 4.340 -0.000 0.000 0.302 155 R C -0.618 175.420 176.300 -0.436 0.000 1.002 155 R CA -0.360 55.496 56.100 -0.406 0.000 0.929 155 R CB 1.364 31.332 30.300 -0.553 0.000 1.073 155 R HN 0.896 nan 8.270 nan 0.000 0.464 156 G N 2.720 111.278 108.800 -0.404 0.000 2.542 156 G HA2 0.495 4.455 3.960 -0.000 0.000 0.311 156 G HA3 0.495 4.455 3.960 -0.000 0.000 0.311 156 G C -1.883 172.759 174.900 -0.430 0.000 1.298 156 G CA -0.382 44.561 45.100 -0.261 0.000 0.973 156 G HN 0.504 nan 8.290 nan 0.000 0.487 157 Y N -0.183 120.004 120.300 -0.188 0.000 2.425 157 Y HA 0.615 5.164 4.550 -0.001 0.000 0.344 157 Y C 0.119 175.822 175.900 -0.329 0.000 0.969 157 Y CA -0.666 57.303 58.100 -0.218 0.000 1.052 157 Y CB 2.622 41.006 38.460 -0.126 0.000 1.215 157 Y HN 0.697 nan 8.280 nan 0.000 0.451 158 C N 2.635 121.635 119.300 -0.500 0.000 2.994 158 C HA 0.590 5.050 4.460 -0.000 0.000 0.305 158 C C -1.475 173.099 174.990 -0.693 0.000 1.251 158 C CA -0.444 58.138 59.018 -0.727 0.000 1.478 158 C CB 1.819 28.798 27.740 -1.268 0.000 1.922 158 C HN 0.891 nan 8.230 nan 0.000 0.472 159 Q N 3.537 123.094 119.800 -0.405 0.000 2.323 159 Q HA 0.686 5.026 4.340 -0.000 0.000 0.271 159 Q C -1.189 174.668 176.000 -0.238 0.000 1.048 159 Q CA -0.233 55.402 55.803 -0.281 0.000 0.792 159 Q CB 2.274 31.047 28.738 0.059 0.000 1.280 159 Q HN 0.673 nan 8.270 nan 0.000 0.441 160 M N 1.110 120.520 119.600 -0.317 0.000 2.619 160 M HA 0.774 5.254 4.480 -0.000 0.000 0.297 160 M C -1.295 175.071 176.300 0.110 0.000 1.229 160 M CA -0.878 54.385 55.300 -0.062 0.000 0.860 160 M CB 2.488 35.021 32.600 -0.111 0.000 1.741 160 M HN 0.671 nan 8.290 nan 0.000 0.462 161 A N 2.243 125.248 122.820 0.308 0.000 2.330 161 A HA 0.783 5.103 4.320 -0.000 0.000 0.313 161 A C -1.664 176.172 177.584 0.419 0.000 1.124 161 A CA -0.573 51.657 52.037 0.320 0.000 0.774 161 A CB 1.085 20.125 19.000 0.066 0.000 1.198 161 A HN 0.686 nan 8.150 nan 0.000 0.465 162 L N 3.004 124.357 121.223 0.216 0.000 2.272 162 L HA 0.361 4.701 4.340 -0.000 0.000 0.289 162 L C -0.231 176.628 176.870 -0.018 0.000 1.032 162 L CA -0.415 54.282 54.840 -0.239 0.000 0.810 162 L CB 0.824 42.468 42.059 -0.691 0.000 1.205 162 L HN 0.708 nan 8.230 nan 0.000 0.422 163 N N 3.596 122.246 118.700 -0.083 0.000 2.492 163 N HA 0.322 5.062 4.740 -0.000 0.000 0.260 163 N C -0.597 174.776 175.510 -0.229 0.000 1.215 163 N CA 0.183 53.089 53.050 -0.240 0.000 0.923 163 N CB 1.556 39.936 38.487 -0.179 0.000 1.092 163 N HN 0.521 nan 8.380 nan 0.000 0.448 164 V N -1.107 118.658 119.914 -0.248 0.000 3.040 164 V HA 0.409 4.529 4.120 -0.000 0.000 0.312 164 V C -0.342 175.665 176.094 -0.145 0.000 1.115 164 V CA -1.210 60.995 62.300 -0.159 0.000 0.998 164 V CB 1.904 33.667 31.823 -0.101 0.000 1.042 164 V HN 0.354 nan 8.190 nan 0.000 0.433 165 D N 1.758 122.097 120.400 -0.102 0.000 2.533 165 D HA 0.439 5.079 4.640 -0.000 0.000 0.236 165 D C 1.220 177.473 176.300 -0.078 0.000 1.137 165 D CA 2.240 56.191 54.000 -0.083 0.000 0.867 165 D CB 0.914 41.677 40.800 -0.061 0.000 1.170 165 D HN 1.508 nan 8.370 nan 0.000 0.474 166 G N 1.245 110.001 108.800 -0.075 0.000 2.238 166 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 166 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 166 G C 0.969 175.822 174.900 -0.078 0.000 0.996 166 G CA 0.204 45.266 45.100 -0.063 0.000 0.632 166 G HN 1.360 nan 8.290 nan 0.000 0.503 167 G N -0.844 107.881 108.800 -0.126 0.000 2.179 167 G HA2 0.278 4.237 3.960 -0.000 0.000 0.220 167 G HA3 0.278 4.237 3.960 -0.000 0.000 0.220 167 G C 1.339 176.094 174.900 -0.243 0.000 0.990 167 G CA 0.963 45.965 45.100 -0.163 0.000 0.646 167 G HN 2.015 nan 8.290 nan 0.000 0.517 168 G N -1.115 107.550 108.800 -0.224 0.000 2.531 168 G HA2 0.655 4.615 3.960 -0.000 0.000 0.281 168 G HA3 0.655 4.615 3.960 -0.000 0.000 0.281 168 G C -0.733 173.920 174.900 -0.412 0.000 1.382 168 G CA -0.920 44.067 45.100 -0.188 0.000 1.045 168 G HN 0.365 nan 8.290 nan 0.000 0.533 169 Y N -1.943 118.381 120.300 0.041 0.000 2.553 169 Y HA 0.530 5.079 4.550 -0.001 0.000 0.347 169 Y C -0.530 175.425 175.900 0.091 0.000 1.019 169 Y CA -0.792 57.343 58.100 0.058 0.000 1.032 169 Y CB 2.592 41.105 38.460 0.088 0.000 1.284 169 Y HN 0.439 nan 8.280 nan 0.000 0.466 170 L N 3.483 124.871 121.223 0.275 0.000 2.325 170 L HA 0.530 4.869 4.340 -0.000 0.000 0.281 170 L C -1.396 175.679 176.870 0.341 0.000 1.004 170 L CA -0.627 54.374 54.840 0.268 0.000 0.823 170 L CB 0.587 42.769 42.059 0.204 0.000 1.236 170 L HN 0.538 nan 8.230 nan 0.000 0.415 171 F N 5.957 126.025 119.950 0.195 0.000 2.379 171 F HA 0.663 5.189 4.527 -0.001 0.000 0.332 171 F C 0.043 175.906 175.800 0.106 0.000 1.096 171 F CA -0.238 57.852 58.000 0.151 0.000 1.105 171 F CB 0.933 39.988 39.000 0.092 0.000 1.189 171 F HN 0.824 nan 8.300 nan 0.000 0.515 172 C N 3.010 121.677 119.300 -1.056 0.000 3.239 172 C HA 0.899 5.358 4.460 -0.000 0.000 0.317 172 C C -0.934 173.370 174.990 -1.144 0.000 1.310 172 C CA -0.177 58.278 59.018 -0.939 0.000 1.371 172 C CB 1.049 28.207 27.740 -0.970 0.000 1.714 172 C HN 1.167 nan 8.230 nan 0.000 0.473 173 S N 0.815 116.176 115.700 -0.565 0.000 2.595 173 S HA 0.963 5.433 4.470 -0.000 0.000 0.281 173 S C -0.987 173.571 174.600 -0.070 0.000 1.117 173 S CA -0.575 57.415 58.200 -0.350 0.000 0.873 173 S CB 1.627 64.776 63.200 -0.085 0.000 1.108 173 S HN 2.083 nan 8.310 nan 0.000 0.477 174 F N -1.203 118.673 119.950 -0.124 0.000 2.645 174 F HA 0.828 5.355 4.527 -0.001 0.000 0.310 174 F C -0.846 174.909 175.800 -0.075 0.000 1.102 174 F CA -0.905 57.036 58.000 -0.098 0.000 0.952 174 F CB 1.506 40.419 39.000 -0.145 0.000 1.326 174 F HN 0.781 nan 8.300 nan 0.000 0.456 175 E N 1.102 121.377 120.200 0.126 0.000 2.210 175 E HA 0.626 4.975 4.350 -0.000 0.000 0.266 175 E C -1.620 174.900 176.600 -0.133 0.000 0.883 175 E CA -0.693 55.621 56.400 -0.144 0.000 0.761 175 E CB 2.264 31.853 29.700 -0.185 0.000 1.156 175 E HN 0.821 nan 8.360 nan 0.000 0.412 176 T N 2.289 116.672 114.554 -0.286 0.000 2.893 176 T HA 0.448 4.798 4.350 -0.000 0.000 0.291 176 T C -0.855 173.548 174.700 -0.495 0.000 1.028 176 T CA -0.667 61.212 62.100 -0.367 0.000 0.995 176 T CB 1.823 70.373 68.868 -0.530 0.000 1.051 176 T HN 0.330 nan 8.240 nan 0.000 0.470 177 T N 2.709 117.002 114.554 -0.435 0.000 2.847 177 T HA 0.464 4.814 4.350 -0.000 0.000 0.291 177 T C -1.190 173.326 174.700 -0.307 0.000 0.998 177 T CA -0.510 61.390 62.100 -0.334 0.000 0.967 177 T CB 0.184 68.948 68.868 -0.173 0.000 0.954 177 T HN 0.403 nan 8.240 nan 0.000 0.441 178 Y N 2.403 122.674 120.300 -0.048 0.000 2.320 178 Y HA 0.567 5.117 4.550 -0.000 0.000 0.334 178 Y C 0.996 176.945 175.900 0.083 0.000 1.055 178 Y CA -0.944 57.199 58.100 0.071 0.000 1.143 178 Y CB 0.974 39.363 38.460 -0.119 0.000 1.193 178 Y HN 0.308 nan 8.280 nan 0.000 0.477 179 R N 1.397 122.162 120.500 0.441 0.000 2.561 179 R HA 0.468 4.808 4.340 -0.000 0.000 0.297 179 R C -0.682 175.858 176.300 0.401 0.000 0.969 179 R CA -0.843 55.482 56.100 0.374 0.000 0.879 179 R CB 2.127 32.535 30.300 0.181 0.000 1.178 179 R HN 0.605 nan 8.270 nan 0.000 0.445 180 S N 1.183 117.004 115.700 0.202 0.000 2.562 180 S HA 0.145 4.615 4.470 -0.000 0.000 0.275 180 S C 0.635 175.183 174.600 -0.086 0.000 1.281 180 S CA -0.428 57.700 58.200 -0.120 0.000 1.045 180 S CB 0.810 63.577 63.200 -0.722 0.000 0.962 180 S HN 0.579 nan 8.310 nan 0.000 0.503 181 K N 1.888 122.253 120.400 -0.058 0.000 2.404 181 K HA 0.132 4.452 4.320 -0.000 0.000 0.194 181 K C 0.452 176.998 176.600 -0.091 0.000 1.023 181 K CA 0.141 56.394 56.287 -0.055 0.000 1.094 181 K CB 0.215 32.697 32.500 -0.031 0.000 0.841 181 K HN 0.449 nan 8.250 nan 0.000 0.523 182 K N 1.173 121.482 120.400 -0.152 0.000 2.143 182 K HA 0.141 4.461 4.320 -0.000 0.000 0.272 182 K C -1.025 175.468 176.600 -0.178 0.000 1.001 182 K CA -0.134 56.074 56.287 -0.131 0.000 0.915 182 K CB 1.332 33.781 32.500 -0.084 0.000 1.047 182 K HN -0.249 nan 8.250 nan 0.000 0.458 183 T N 3.600 118.094 114.554 -0.100 0.000 2.963 183 T HA 0.206 4.556 4.350 -0.000 0.000 0.343 183 T C -1.482 173.195 174.700 -0.039 0.000 1.146 183 T CA -0.601 61.444 62.100 -0.091 0.000 1.016 183 T CB 0.626 69.458 68.868 -0.060 0.000 1.046 183 T HN 0.510 nan 8.240 nan 0.000 0.496 184 D N 1.402 121.790 120.400 -0.021 0.000 2.863 184 D HA 0.254 4.894 4.640 -0.000 0.000 0.245 184 D C 0.948 177.288 176.300 0.067 0.000 1.211 184 D CA -0.614 53.414 54.000 0.047 0.000 0.888 184 D CB 1.771 42.638 40.800 0.111 0.000 1.483 184 D HN 0.263 nan 8.370 nan 0.000 0.533 185 E N 1.471 121.698 120.200 0.046 0.000 2.160 185 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 185 E C 0.758 177.395 176.600 0.062 0.000 0.991 185 E CA 0.716 57.143 56.400 0.044 0.000 0.810 185 E CB 0.275 29.992 29.700 0.028 0.000 0.742 185 E HN 0.462 nan 8.360 nan 0.000 0.466 186 N N -0.029 118.709 118.700 0.063 0.000 2.463 186 N HA -0.058 4.682 4.740 -0.000 0.000 0.181 186 N C 0.252 175.793 175.510 0.053 0.000 1.078 186 N CA -0.113 52.964 53.050 0.044 0.000 0.902 186 N CB 0.062 38.560 38.487 0.019 0.000 0.970 186 N HN 0.022 nan 8.380 nan 0.000 0.451 187 F N 2.645 122.564 119.950 -0.051 0.000 2.612 187 F HA -0.076 4.451 4.527 -0.000 0.000 0.389 187 F C 0.793 176.558 175.800 -0.059 0.000 1.055 187 F CA 0.322 58.274 58.000 -0.080 0.000 1.232 187 F CB 0.450 39.382 39.000 -0.113 0.000 1.044 187 F HN -0.259 nan 8.300 nan 0.000 0.560 188 K N 7.013 127.188 120.400 -0.375 0.000 2.281 188 K HA 0.346 4.665 4.320 -0.000 0.000 0.272 188 K C -0.700 175.826 176.600 -0.125 0.000 1.048 188 K CA -0.898 55.287 56.287 -0.169 0.000 0.898 188 K CB 0.996 33.385 32.500 -0.186 0.000 1.128 188 K HN 0.681 nan 8.250 nan 0.000 0.460 189 M N 7.241 126.924 119.600 0.139 0.000 2.185 189 M HA 0.318 4.798 4.480 -0.000 0.000 0.357 189 M C -2.221 174.161 176.300 0.136 0.000 1.260 189 M CA -1.792 53.653 55.300 0.240 0.000 1.124 189 M CB 0.761 33.527 32.600 0.277 0.000 1.600 189 M HN 0.440 nan 8.290 nan 0.000 0.467 190 P HA 0.371 nan 4.420 nan 0.000 0.276 190 P C -0.441 176.965 177.300 0.177 0.000 1.252 190 P CA -0.409 62.742 63.100 0.085 0.000 0.802 190 P CB 0.709 32.401 31.700 -0.015 0.000 1.035 191 G N -0.094 108.835 108.800 0.215 0.000 2.641 191 G HA2 0.344 4.304 3.960 -0.000 0.000 0.239 191 G HA3 0.344 4.304 3.960 -0.000 0.000 0.239 191 G C -1.020 174.112 174.900 0.385 0.000 1.402 191 G CA -0.791 44.474 45.100 0.275 0.000 1.046 191 G HN 0.456 nan 8.290 nan 0.000 0.565 192 F N 2.471 122.554 119.950 0.221 0.000 2.578 192 F HA 0.354 4.880 4.527 -0.001 0.000 0.376 192 F C 0.774 176.704 175.800 0.215 0.000 1.085 192 F CA 0.370 58.467 58.000 0.160 0.000 1.260 192 F CB 0.215 39.241 39.000 0.043 0.000 1.095 192 F HN 0.676 nan 8.300 nan 0.000 0.573 193 H N 3.760 122.378 119.070 -0.753 0.000 2.902 193 H HA 0.397 4.952 4.556 -0.000 0.000 0.297 193 H C -1.990 172.782 175.328 -0.927 0.000 1.406 193 H CA -1.219 54.448 56.048 -0.634 0.000 1.134 193 H CB 0.593 30.130 29.762 -0.374 0.000 1.833 193 H HN 0.506 nan 8.280 nan 0.000 0.527 194 F N -0.326 119.469 119.950 -0.259 0.000 2.598 194 F HA 0.605 5.131 4.527 -0.000 0.000 0.327 194 F C -0.251 175.441 175.800 -0.180 0.000 1.057 194 F CA -1.098 56.747 58.000 -0.257 0.000 0.957 194 F CB 2.532 41.461 39.000 -0.118 0.000 1.278 194 F HN 0.262 nan 8.300 nan 0.000 0.484 195 V N 1.441 121.364 119.914 0.015 0.000 2.482 195 V HA 0.278 4.397 4.120 -0.000 0.000 0.295 195 V C -1.143 174.818 176.094 -0.222 0.000 1.026 195 V CA -0.843 61.360 62.300 -0.162 0.000 0.856 195 V CB 1.604 33.276 31.823 -0.250 0.000 1.001 195 V HN 0.585 nan 8.190 nan 0.000 0.424 196 D N 3.410 123.673 120.400 -0.229 0.000 2.304 196 D HA 0.426 5.065 4.640 -0.000 0.000 0.250 196 D C -0.265 175.863 176.300 -0.287 0.000 1.107 196 D CA 0.127 54.027 54.000 -0.167 0.000 0.885 196 D CB 0.672 41.400 40.800 -0.120 0.000 1.192 196 D HN 0.513 nan 8.370 nan 0.000 0.436 197 H N 1.584 120.644 119.070 -0.017 0.000 2.690 197 H HA 0.481 5.037 4.556 -0.000 0.000 0.368 197 H C -0.310 175.033 175.328 0.025 0.000 1.150 197 H CA -0.653 55.398 56.048 0.004 0.000 1.174 197 H CB 2.446 32.199 29.762 -0.014 0.000 1.684 197 H HN 0.208 nan 8.280 nan 0.000 0.538 198 R N 2.918 123.533 120.500 0.191 0.000 2.713 198 R HA 0.125 4.465 4.340 -0.000 0.000 0.282 198 R C -1.688 174.731 176.300 0.198 0.000 1.472 198 R CA -0.789 55.413 56.100 0.168 0.000 1.060 198 R CB 0.851 31.229 30.300 0.130 0.000 1.237 198 R HN 0.277 nan 8.270 nan 0.000 0.484 199 L N 3.753 125.083 121.223 0.178 0.000 2.272 199 L HA 0.530 4.869 4.340 -0.000 0.000 0.289 199 L C -0.878 176.122 176.870 0.216 0.000 1.032 199 L CA 0.025 54.971 54.840 0.176 0.000 0.810 199 L CB 1.245 43.372 42.059 0.114 0.000 1.205 199 L HN 0.639 nan 8.230 nan 0.000 0.422 200 E N 3.818 124.145 120.200 0.212 0.000 2.266 200 E HA 0.453 4.803 4.350 -0.000 0.000 0.268 200 E C -1.125 175.561 176.600 0.145 0.000 0.879 200 E CA -0.937 55.569 56.400 0.177 0.000 0.762 200 E CB 2.458 32.244 29.700 0.144 0.000 1.199 200 E HN 0.448 nan 8.360 nan 0.000 0.422 201 R N 2.719 123.284 120.500 0.109 0.000 2.234 201 R HA 0.219 4.558 4.340 -0.000 0.000 0.324 201 R C 0.481 176.793 176.300 0.020 0.000 1.054 201 R CA 0.094 56.225 56.100 0.051 0.000 0.912 201 R CB 0.335 30.654 30.300 0.031 0.000 1.030 201 R HN 0.596 nan 8.270 nan 0.000 0.455 202 L N 1.924 123.146 121.223 -0.002 0.000 2.298 202 L HA 0.275 4.615 4.340 -0.000 0.000 0.209 202 L C 0.326 177.185 176.870 -0.018 0.000 1.084 202 L CA 0.496 55.332 54.840 -0.007 0.000 0.816 202 L CB 0.040 42.098 42.059 -0.002 0.000 0.967 202 L HN 0.549 nan 8.230 nan 0.000 0.460 203 E N -0.037 120.134 120.200 -0.048 0.000 2.423 203 E HA 0.407 4.756 4.350 -0.000 0.000 0.280 203 E C -1.376 175.166 176.600 -0.096 0.000 1.030 203 E CA -0.428 55.953 56.400 -0.032 0.000 0.812 203 E CB 2.674 32.399 29.700 0.041 0.000 1.313 203 E HN 0.188 nan 8.360 nan 0.000 0.456 204 E N -0.879 119.298 120.200 -0.038 0.000 2.380 204 E HA 0.641 4.991 4.350 -0.000 0.000 0.281 204 E C -1.400 175.217 176.600 0.027 0.000 0.999 204 E CA -0.766 55.589 56.400 -0.075 0.000 0.800 204 E CB 1.591 31.204 29.700 -0.144 0.000 1.228 204 E HN 0.400 nan 8.360 nan 0.000 0.436 205 S N 1.988 117.729 115.700 0.068 0.000 2.570 205 S HA 0.440 4.909 4.470 -0.000 0.000 0.270 205 S C -0.738 173.880 174.600 0.031 0.000 1.149 205 S CA -0.400 57.834 58.200 0.058 0.000 0.837 205 S CB 1.564 64.812 63.200 0.080 0.000 1.124 205 S HN 0.713 nan 8.310 nan 0.000 0.465 206 D N 1.597 121.997 120.400 0.000 0.000 2.760 206 D HA -0.117 4.523 4.640 -0.000 0.000 0.244 206 D C -0.678 175.608 176.300 -0.025 0.000 1.123 206 D CA 1.189 55.183 54.000 -0.009 0.000 0.719 206 D CB -1.044 39.760 40.800 0.005 0.000 1.045 206 D HN 0.901 nan 8.370 nan 0.000 0.426 207 K N 0.069 120.445 120.400 -0.041 0.000 3.148 207 K HA -0.256 4.064 4.320 -0.000 0.000 0.267 207 K C 0.332 176.882 176.600 -0.083 0.000 0.996 207 K CA 1.171 57.421 56.287 -0.061 0.000 0.737 207 K CB -1.025 31.440 32.500 -0.058 0.000 1.308 207 K HN 0.601 nan 8.250 nan 0.000 0.470 208 E N -1.952 118.186 120.200 -0.102 0.000 2.971 208 E HA -0.285 4.065 4.350 -0.000 0.000 0.278 208 E C 0.583 177.084 176.600 -0.165 0.000 1.009 208 E CA 1.174 57.466 56.400 -0.180 0.000 0.862 208 E CB -0.812 28.790 29.700 -0.163 0.000 1.436 208 E HN 0.520 nan 8.360 nan 0.000 0.434 209 M N -0.571 118.990 119.600 -0.066 0.000 2.541 209 M HA 0.098 4.578 4.480 -0.000 0.000 0.252 209 M C 0.380 176.709 176.300 0.049 0.000 1.125 209 M CA 0.594 55.896 55.300 0.004 0.000 1.091 209 M CB 0.428 33.048 32.600 0.035 0.000 1.420 209 M HN 0.151 nan 8.290 nan 0.000 0.486 210 F N 0.610 120.461 119.950 -0.165 0.000 2.539 210 F HA 0.580 5.106 4.527 -0.000 0.000 0.318 210 F C -1.445 174.190 175.800 -0.276 0.000 1.135 210 F CA -1.077 56.818 58.000 -0.175 0.000 0.915 210 F CB 1.121 40.053 39.000 -0.113 0.000 1.176 210 F HN -0.411 nan 8.300 nan 0.000 0.440 211 V N 6.146 125.408 119.914 -1.085 0.000 2.760 211 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 211 V C -1.185 174.364 176.094 -0.909 0.000 1.077 211 V CA -0.896 60.842 62.300 -0.937 0.000 0.910 211 V CB 2.117 33.257 31.823 -1.138 0.000 1.008 211 V HN 0.568 nan 8.190 nan 0.000 0.424 212 V N 4.619 124.186 119.914 -0.578 0.000 2.378 212 V HA 0.500 4.620 4.120 -0.000 0.000 0.288 212 V C -0.329 175.664 176.094 -0.169 0.000 1.016 212 V CA -0.494 61.594 62.300 -0.353 0.000 0.840 212 V CB 1.478 33.178 31.823 -0.207 0.000 0.994 212 V HN 0.932 nan 8.190 nan 0.000 0.431 213 Q N 2.596 122.331 119.800 -0.109 0.000 2.345 213 Q HA 0.633 4.973 4.340 -0.000 0.000 0.268 213 Q C -1.200 174.837 176.000 0.062 0.000 1.054 213 Q CA -0.834 54.975 55.803 0.009 0.000 0.835 213 Q CB 3.036 31.803 28.738 0.048 0.000 1.339 213 Q HN 0.854 nan 8.270 nan 0.000 0.447 214 H N 0.212 119.287 119.070 0.008 0.000 2.717 214 H HA 0.427 4.983 4.556 -0.000 0.000 0.366 214 H C -1.623 173.731 175.328 0.042 0.000 1.132 214 H CA -0.450 55.601 56.048 0.005 0.000 1.180 214 H CB 1.799 31.567 29.762 0.010 0.000 1.678 214 H HN 0.564 nan 8.280 nan 0.000 0.537 215 E N 2.922 122.860 120.200 -0.435 0.000 2.314 215 E HA 0.187 4.537 4.350 -0.000 0.000 0.272 215 E C -1.654 174.831 176.600 -0.191 0.000 0.884 215 E CA -0.869 55.447 56.400 -0.139 0.000 0.753 215 E CB 1.715 31.391 29.700 -0.040 0.000 1.213 215 E HN 0.768 nan 8.360 nan 0.000 0.432 216 H N 1.300 120.370 119.070 0.001 0.000 2.547 216 H HA 0.707 5.262 4.556 -0.001 0.000 0.342 216 H C -1.532 173.798 175.328 0.004 0.000 1.048 216 H CA -0.566 55.503 56.048 0.035 0.000 1.204 216 H CB 1.566 31.403 29.762 0.125 0.000 1.493 216 H HN 0.487 nan 8.280 nan 0.000 0.511 217 A N 4.397 127.355 122.820 0.230 0.000 2.422 217 A HA 0.608 4.928 4.320 -0.000 0.000 0.302 217 A C -1.586 175.993 177.584 -0.010 0.000 1.041 217 A CA -0.568 51.463 52.037 -0.011 0.000 0.708 217 A CB 1.503 20.434 19.000 -0.115 0.000 1.257 217 A HN 0.463 nan 8.150 nan 0.000 0.414 218 V N 1.421 121.256 119.914 -0.133 0.000 2.569 218 V HA 0.669 4.788 4.120 -0.000 0.000 0.301 218 V C 0.369 176.332 176.094 -0.218 0.000 1.044 218 V CA -0.403 61.821 62.300 -0.126 0.000 0.874 218 V CB 1.584 33.377 31.823 -0.051 0.000 1.002 218 V HN 1.405 nan 8.190 nan 0.000 0.424 219 A N 5.155 127.779 122.820 -0.327 0.000 2.328 219 A HA 0.865 5.185 4.320 -0.000 0.000 0.284 219 A C -0.082 177.346 177.584 -0.261 0.000 1.160 219 A CA -0.157 51.680 52.037 -0.333 0.000 0.818 219 A CB 0.516 19.092 19.000 -0.707 0.000 1.087 219 A HN 1.034 nan 8.150 nan 0.000 0.504 220 K N 1.122 121.408 120.400 -0.190 0.000 2.580 220 K HA 0.748 5.067 4.320 -0.000 0.000 0.288 220 K C -1.226 175.260 176.600 -0.191 0.000 1.041 220 K CA -0.657 55.497 56.287 -0.222 0.000 0.855 220 K CB 0.575 33.044 32.500 -0.052 0.000 1.543 220 K HN 0.314 nan 8.250 nan 0.000 0.388 221 F N -0.437 119.637 119.950 0.207 0.000 2.557 221 F HA 0.496 5.023 4.527 -0.001 0.000 0.336 221 F C 0.404 176.372 175.800 0.280 0.000 1.058 221 F CA -1.091 57.091 58.000 0.303 0.000 0.988 221 F CB 1.623 40.747 39.000 0.206 0.000 1.275 221 F HN 0.587 nan 8.300 nan 0.000 0.488 222 C N 2.531 122.173 119.300 0.571 0.000 2.634 222 C HA 0.029 4.489 4.460 -0.000 0.000 0.418 222 C C 1.240 176.344 174.990 0.190 0.000 1.373 222 C CA -0.619 58.557 59.018 0.264 0.000 1.756 222 C CB -1.000 26.909 27.740 0.281 0.000 2.589 222 C HN 0.876 nan 8.230 nan 0.000 0.602 223 D N 4.145 124.603 120.400 0.097 0.000 2.347 223 D HA 0.010 4.650 4.640 -0.000 0.000 0.215 223 D C 0.616 176.950 176.300 0.057 0.000 0.976 223 D CA 0.323 54.371 54.000 0.079 0.000 0.884 223 D CB -0.488 40.340 40.800 0.046 0.000 0.915 223 D HN 0.643 nan 8.370 nan 0.000 0.526 224 L N 1.276 122.529 121.223 0.050 0.000 2.456 224 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 224 L C -1.690 175.203 176.870 0.038 0.000 1.189 224 L CA -1.650 53.211 54.840 0.035 0.000 0.846 224 L CB -0.255 41.821 42.059 0.028 0.000 1.111 224 L HN -0.144 nan 8.230 nan 0.000 0.475 225 P HA 0.082 nan 4.420 nan 0.000 0.270 225 P C -0.814 176.496 177.300 0.017 0.000 1.223 225 P CA -0.345 62.767 63.100 0.020 0.000 0.785 225 P CB 0.865 32.573 31.700 0.013 0.000 0.923 226 S N 0.552 116.257 115.700 0.010 0.000 2.513 226 S HA 0.298 4.768 4.470 -0.000 0.000 0.299 226 S C 0.588 175.186 174.600 -0.003 0.000 1.087 226 S CA -0.739 57.463 58.200 0.003 0.000 1.012 226 S CB 0.785 63.984 63.200 -0.002 0.000 1.044 226 S HN 0.182 nan 8.310 nan 0.000 0.485 227 K N 3.478 123.875 120.400 -0.005 0.000 2.426 227 K HA 0.249 4.569 4.320 -0.000 0.000 0.193 227 K C 0.688 177.281 176.600 -0.012 0.000 1.028 227 K CA 0.483 56.765 56.287 -0.008 0.000 1.047 227 K CB -0.112 32.383 32.500 -0.007 0.000 0.821 227 K HN 0.626 nan 8.250 nan 0.000 0.513 228 L N -0.473 120.741 121.223 -0.016 0.000 2.906 228 L HA 0.243 4.583 4.340 -0.000 0.000 0.255 228 L C 0.726 177.582 176.870 -0.024 0.000 1.166 228 L CA -0.066 54.761 54.840 -0.021 0.000 0.977 228 L CB 0.450 42.494 42.059 -0.025 0.000 1.313 228 L HN 0.186 nan 8.230 nan 0.000 0.549 229 G N 1.234 110.021 108.800 -0.023 0.000 2.198 229 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 229 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 229 G C 0.264 175.139 174.900 -0.042 0.000 1.025 229 G CA 0.017 45.100 45.100 -0.028 0.000 0.769 229 G HN 0.388 nan 8.290 nan 0.000 0.507 230 R N -0.947 119.527 120.500 -0.043 0.000 2.500 230 R HA 0.675 5.014 4.340 -0.000 0.000 0.277 230 R C 1.139 177.393 176.300 -0.077 0.000 1.026 230 R CA -0.798 55.265 56.100 -0.061 0.000 1.058 230 R CB 0.905 31.175 30.300 -0.050 0.000 1.078 230 R HN 0.226 nan 8.270 nan 0.000 0.509 231 L N 0.000 121.137 121.223 -0.143 0.000 2.949 231 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 231 L CA 0.000 54.694 54.840 -0.243 0.000 0.813 231 L CB 0.000 41.662 42.059 -0.661 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502