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 1sgv_1_A DATA FIRST_RESID 3 DATA SEQUENCE ATGPGIVVID KPAGMTSHDV VGRCRRIFAT RRVGHAGTLD PMATGVLVIG DATA SEQUENCE IERATKILGL LTAAPKSYAA TIRLGQTTST EDAEGQVLQS VPAKHLTIEA DATA SEQUENCE IDAAMERLRG EIXXXXXXXX XXXXXXXXXX XXXXXXXXXX LEARPIRIDR DATA SEQUENCE FELLAARRRD QLIDIDVEID CSSGTYIRAL ARDLGDALGV GGHVTALRRT DATA SEQUENCE RVGRFELDQA RSLDDLAERP ALSLSLDEAC LLMFARRDLT AAEASAAANG DATA SEQUENCE RSLPAVGIDG VYAACDADGR VIALLRDEGS RTRSVAVLRP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.623 177.584 0.065 0.000 1.274 3 A CA 0.000 52.071 52.037 0.056 0.000 0.836 3 A CB 0.000 19.025 19.000 0.042 0.000 0.831 4 T N -1.937 112.680 114.554 0.105 0.000 3.023 4 T HA 0.432 4.781 4.350 -0.003 0.000 0.266 4 T C 1.618 176.349 174.700 0.052 0.000 1.093 4 T CA 1.570 63.730 62.100 0.101 0.000 1.129 4 T CB -0.304 68.678 68.868 0.190 0.000 0.899 4 T HN 2.343 nan 8.240 nan 0.000 0.491 5 G N 2.235 111.057 108.800 0.037 0.000 2.760 5 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.246 5 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.246 5 G C -2.932 171.955 174.900 -0.022 0.000 1.359 5 G CA -0.611 44.494 45.100 0.009 0.000 0.861 5 G HN 0.515 nan 8.290 nan 0.000 0.541 6 P HA 0.564 nan 4.420 nan 0.000 0.275 6 P C 0.597 177.857 177.300 -0.066 0.000 1.228 6 P CA 1.054 64.120 63.100 -0.057 0.000 0.786 6 P CB 1.402 33.081 31.700 -0.035 0.000 0.927 7 G N 1.267 110.004 108.800 -0.107 0.000 2.325 7 G HA2 0.462 4.420 3.960 -0.003 0.000 0.295 7 G HA3 0.462 4.420 3.960 -0.003 0.000 0.295 7 G C -1.473 173.333 174.900 -0.157 0.000 1.274 7 G CA -0.705 44.333 45.100 -0.103 0.000 0.857 7 G HN 0.657 nan 8.290 nan 0.000 0.499 8 I N -2.098 118.380 120.570 -0.154 0.000 2.693 8 I HA 0.893 5.061 4.170 -0.003 0.000 0.303 8 I C -0.780 175.203 176.117 -0.223 0.000 1.025 8 I CA -1.461 59.714 61.300 -0.208 0.000 1.086 8 I CB 2.200 40.058 38.000 -0.237 0.000 1.268 8 I HN 0.641 nan 8.210 nan 0.000 0.440 9 V N 5.983 125.759 119.914 -0.230 0.000 2.577 9 V HA 0.497 4.615 4.120 -0.003 0.000 0.303 9 V C -0.667 175.320 176.094 -0.178 0.000 1.042 9 V CA -0.481 61.724 62.300 -0.158 0.000 0.872 9 V CB 2.060 33.846 31.823 -0.062 0.000 0.998 9 V HN 0.638 nan 8.190 nan 0.000 0.423 10 V N 8.561 128.369 119.914 -0.177 0.000 2.385 10 V HA 0.465 4.584 4.120 -0.003 0.000 0.269 10 V C 0.199 176.252 176.094 -0.067 0.000 1.043 10 V CA -0.112 62.090 62.300 -0.163 0.000 0.906 10 V CB 0.963 32.685 31.823 -0.167 0.000 0.995 10 V HN 0.703 nan 8.190 nan 0.000 0.467 11 I N 3.614 124.152 120.570 -0.052 0.000 2.412 11 I HA 0.351 4.519 4.170 -0.003 0.000 0.296 11 I C -0.129 175.975 176.117 -0.022 0.000 0.987 11 I CA -0.492 60.794 61.300 -0.022 0.000 1.180 11 I CB 1.924 39.918 38.000 -0.010 0.000 1.340 11 I HN 0.494 nan 8.210 nan 0.000 0.455 12 D N 6.811 127.204 120.400 -0.013 0.000 2.441 12 D HA 0.056 4.694 4.640 -0.003 0.000 0.221 12 D C -0.083 176.211 176.300 -0.010 0.000 1.156 12 D CA -0.290 53.703 54.000 -0.012 0.000 0.896 12 D CB 0.498 41.294 40.800 -0.006 0.000 1.028 12 D HN 0.284 nan 8.370 nan 0.000 0.509 13 K N 4.794 125.185 120.400 -0.015 0.000 2.412 13 K HA 0.156 4.474 4.320 -0.003 0.000 0.281 13 K C -2.179 174.418 176.600 -0.005 0.000 1.027 13 K CA -1.209 55.070 56.287 -0.013 0.000 0.989 13 K CB 0.641 33.128 32.500 -0.022 0.000 0.935 13 K HN 0.304 nan 8.250 nan 0.000 0.475 14 P HA 0.034 nan 4.420 nan 0.000 0.274 14 P C -1.062 176.240 177.300 0.004 0.000 1.231 14 P CA -0.376 62.724 63.100 0.001 0.000 0.790 14 P CB 0.872 32.572 31.700 0.000 0.000 0.951 15 A N 1.334 124.159 122.820 0.008 0.000 2.498 15 A HA 0.445 4.763 4.320 -0.003 0.000 0.239 15 A C 1.492 179.081 177.584 0.009 0.000 1.068 15 A CA 0.787 52.831 52.037 0.011 0.000 0.766 15 A CB -1.351 17.657 19.000 0.015 0.000 1.003 15 A HN 0.872 nan 8.150 nan 0.000 0.497 16 G N 0.802 109.608 108.800 0.010 0.000 2.268 16 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.240 16 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.240 16 G C 0.442 175.347 174.900 0.008 0.000 1.010 16 G CA 0.477 45.582 45.100 0.009 0.000 0.618 16 G HN 1.017 nan 8.290 nan 0.000 0.516 17 M N 3.046 122.650 119.600 0.005 0.000 2.211 17 M HA 0.501 4.979 4.480 -0.003 0.000 0.356 17 M C 1.295 177.596 176.300 0.003 0.000 1.216 17 M CA 0.343 55.646 55.300 0.005 0.000 1.134 17 M CB 0.786 33.387 32.600 0.001 0.000 1.564 17 M HN 0.479 nan 8.290 nan 0.000 0.463 18 T N 1.165 115.728 114.554 0.015 0.000 2.868 18 T HA 0.222 4.570 4.350 -0.003 0.000 0.292 18 T C 0.899 175.597 174.700 -0.003 0.000 1.028 18 T CA -0.746 61.364 62.100 0.017 0.000 1.059 18 T CB 1.070 69.973 68.868 0.058 0.000 0.991 18 T HN 0.738 nan 8.240 nan 0.000 0.531 19 S N -0.110 115.559 115.700 -0.053 0.000 2.402 19 S HA -0.145 4.323 4.470 -0.003 0.000 0.229 19 S C 1.710 176.294 174.600 -0.027 0.000 1.021 19 S CA 0.838 58.941 58.200 -0.162 0.000 0.974 19 S CB -0.754 62.160 63.200 -0.476 0.000 0.800 19 S HN 0.892 nan 8.310 nan 0.000 0.484 20 H N 1.225 120.290 119.070 -0.007 0.000 2.353 20 H HA -0.105 4.449 4.556 -0.003 0.000 0.300 20 H C 1.139 176.493 175.328 0.044 0.000 1.090 20 H CA 1.605 57.693 56.048 0.067 0.000 1.327 20 H CB -0.018 29.778 29.762 0.058 0.000 1.383 20 H HN 0.270 nan 8.280 nan 0.000 0.508 21 D N -0.021 120.384 120.400 0.009 0.000 2.234 21 D HA -0.077 4.561 4.640 -0.003 0.000 0.205 21 D C 2.438 178.709 176.300 -0.048 0.000 0.962 21 D CA 0.396 54.371 54.000 -0.043 0.000 0.855 21 D CB 0.080 40.893 40.800 0.021 0.000 0.951 21 D HN 0.221 nan 8.370 nan 0.000 0.500 22 V N 0.564 120.461 119.914 -0.029 0.000 2.295 22 V HA -0.204 3.914 4.120 -0.003 0.000 0.246 22 V C 2.660 178.747 176.094 -0.012 0.000 1.049 22 V CA 0.990 63.280 62.300 -0.017 0.000 1.024 22 V CB -0.488 31.323 31.823 -0.020 0.000 0.648 22 V HN 0.058 nan 8.190 nan 0.000 0.447 23 V N 1.023 120.926 119.914 -0.019 0.000 2.287 23 V HA -0.245 3.873 4.120 -0.003 0.000 0.248 23 V C 2.660 178.718 176.094 -0.060 0.000 1.053 23 V CA 2.337 64.626 62.300 -0.018 0.000 1.027 23 V CB -1.484 30.340 31.823 0.002 0.000 0.646 23 V HN 0.625 nan 8.190 nan 0.000 0.447 24 G N -0.304 108.415 108.800 -0.135 0.000 2.476 24 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.218 24 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.218 24 G C 1.717 176.593 174.900 -0.040 0.000 1.164 24 G CA 0.676 45.707 45.100 -0.115 0.000 0.768 24 G HN 0.345 nan 8.290 nan 0.000 0.560 25 R N -0.303 120.183 120.500 -0.023 0.000 2.096 25 R HA -0.033 4.305 4.340 -0.003 0.000 0.235 25 R C 2.649 178.968 176.300 0.031 0.000 1.127 25 R CA 1.087 57.186 56.100 -0.002 0.000 0.968 25 R CB -1.063 29.235 30.300 -0.003 0.000 0.861 25 R HN 0.420 nan 8.270 nan 0.000 0.440 26 C N 0.004 119.347 119.300 0.073 0.000 2.435 26 C HA 0.019 4.477 4.460 -0.003 0.000 0.279 26 C C 2.671 177.790 174.990 0.214 0.000 1.321 26 C CA 0.204 59.342 59.018 0.200 0.000 1.752 26 C CB -0.748 27.110 27.740 0.196 0.000 1.959 26 C HN 0.451 nan 8.230 nan 0.000 0.500 27 R N 0.509 121.066 120.500 0.095 0.000 2.091 27 R HA -0.112 4.226 4.340 -0.003 0.000 0.238 27 R C 2.483 178.823 176.300 0.066 0.000 1.136 27 R CA 1.239 57.381 56.100 0.070 0.000 0.959 27 R CB -0.285 30.026 30.300 0.018 0.000 0.856 27 R HN 0.577 nan 8.270 nan 0.000 0.437 28 R N 0.316 120.837 120.500 0.035 0.000 2.062 28 R HA -0.018 4.321 4.340 -0.003 0.000 0.229 28 R C 2.377 178.666 176.300 -0.019 0.000 1.128 28 R CA 1.042 57.145 56.100 0.006 0.000 0.960 28 R CB -0.349 29.945 30.300 -0.010 0.000 0.855 28 R HN 0.227 nan 8.270 nan 0.000 0.432 29 I N -0.066 120.477 120.570 -0.046 0.000 2.179 29 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 29 I C 1.327 177.259 176.117 -0.307 0.000 1.088 29 I CA 1.533 62.709 61.300 -0.208 0.000 1.357 29 I CB -0.094 37.724 38.000 -0.304 0.000 1.051 29 I HN 0.030 nan 8.210 nan 0.000 0.409 30 F N 0.641 120.580 119.950 -0.019 0.000 2.693 30 F HA 0.398 4.924 4.527 -0.002 0.000 0.303 30 F C 1.418 177.209 175.800 -0.015 0.000 1.097 30 F CA 0.227 58.217 58.000 -0.017 0.000 1.330 30 F CB -0.304 38.684 39.000 -0.019 0.000 1.067 30 F HN 0.035 nan 8.300 nan 0.000 0.565 31 A N 1.035 123.914 122.820 0.098 0.000 2.640 31 A HA -0.198 4.120 4.320 -0.003 0.000 0.300 31 A C 0.565 178.189 177.584 0.067 0.000 1.499 31 A CA 1.404 53.476 52.037 0.058 0.000 0.759 31 A CB -1.980 17.038 19.000 0.030 0.000 1.048 31 A HN 0.391 nan 8.150 nan 0.000 0.450 32 T N -2.296 112.304 114.554 0.076 0.000 2.885 32 T HA 0.585 4.933 4.350 -0.003 0.000 0.322 32 T C 0.696 175.417 174.700 0.034 0.000 1.387 32 T CA -0.147 61.983 62.100 0.050 0.000 1.041 32 T CB 1.250 70.146 68.868 0.048 0.000 1.287 32 T HN 0.412 nan 8.240 nan 0.000 0.491 33 R N 0.689 121.199 120.500 0.017 0.000 2.223 33 R HA 0.241 4.579 4.340 -0.003 0.000 0.198 33 R C 1.068 177.367 176.300 -0.002 0.000 0.984 33 R CA 0.050 56.155 56.100 0.008 0.000 1.018 33 R CB 0.190 30.494 30.300 0.006 0.000 0.945 33 R HN 0.369 nan 8.270 nan 0.000 0.479 34 R N 1.479 121.975 120.500 -0.008 0.000 2.893 34 R HA 0.143 4.481 4.340 -0.003 0.000 0.243 34 R C -1.411 174.865 176.300 -0.041 0.000 1.481 34 R CA 0.042 56.128 56.100 -0.023 0.000 1.250 34 R CB 0.095 30.381 30.300 -0.024 0.000 1.213 34 R HN -0.121 nan 8.270 nan 0.000 0.609 35 V N 1.723 121.614 119.914 -0.038 0.000 2.841 35 V HA 0.769 4.887 4.120 -0.003 0.000 0.310 35 V C 0.240 176.307 176.094 -0.044 0.000 1.090 35 V CA -0.811 61.458 62.300 -0.051 0.000 0.930 35 V CB 2.149 33.953 31.823 -0.031 0.000 1.014 35 V HN 0.748 nan 8.190 nan 0.000 0.425 36 G N 1.383 110.152 108.800 -0.053 0.000 2.684 36 G HA2 0.728 4.687 3.960 -0.003 0.000 0.290 36 G HA3 0.728 4.687 3.960 -0.003 0.000 0.290 36 G C -1.671 173.214 174.900 -0.025 0.000 1.425 36 G CA -0.669 44.392 45.100 -0.066 0.000 0.822 36 G HN 1.125 nan 8.290 nan 0.000 0.482 37 H N -2.100 116.960 119.070 -0.017 0.000 2.670 37 H HA 0.767 5.322 4.556 -0.001 0.000 0.361 37 H C 0.483 175.808 175.328 -0.006 0.000 1.169 37 H CA -0.418 55.619 56.048 -0.019 0.000 1.198 37 H CB 2.099 31.857 29.762 -0.008 0.000 1.700 37 H HN 0.615 nan 8.280 nan 0.000 0.542 38 A N 1.605 124.524 122.820 0.165 0.000 2.370 38 A HA 0.571 4.889 4.320 -0.003 0.000 0.238 38 A C 0.778 178.463 177.584 0.168 0.000 1.289 38 A CA 0.303 52.404 52.037 0.107 0.000 0.885 38 A CB -1.222 17.824 19.000 0.076 0.000 0.961 38 A HN 1.442 nan 8.150 nan 0.000 0.499 39 G N -1.343 107.681 108.800 0.373 0.000 2.462 39 G HA2 0.270 4.229 3.960 -0.003 0.000 0.424 39 G HA3 0.270 4.229 3.960 -0.003 0.000 0.424 39 G C -0.344 174.668 174.900 0.187 0.000 1.573 39 G CA -0.219 45.044 45.100 0.271 0.000 0.913 39 G HN 0.539 nan 8.290 nan 0.000 0.672 40 T N 0.421 115.055 114.554 0.134 0.000 2.932 40 T HA 0.426 4.774 4.350 -0.003 0.000 0.312 40 T C 0.142 174.812 174.700 -0.050 0.000 1.071 40 T CA 0.380 62.433 62.100 -0.079 0.000 1.128 40 T CB 0.487 69.352 68.868 -0.004 0.000 0.984 40 T HN 1.436 nan 8.240 nan 0.000 0.549 41 L N 4.746 125.916 121.223 -0.090 0.000 2.362 41 L HA 0.464 4.803 4.340 -0.003 0.000 0.275 41 L C -0.130 176.731 176.870 -0.016 0.000 0.998 41 L CA -0.574 54.260 54.840 -0.011 0.000 0.820 41 L CB 1.734 43.783 42.059 -0.017 0.000 1.270 41 L HN 0.663 nan 8.230 nan 0.000 0.415 42 D N 5.822 126.230 120.400 0.012 0.000 2.525 42 D HA 0.003 4.641 4.640 -0.003 0.000 0.235 42 D C -1.727 174.571 176.300 -0.003 0.000 1.137 42 D CA -0.789 53.205 54.000 -0.009 0.000 0.868 42 D CB 1.810 42.599 40.800 -0.019 0.000 1.180 42 D HN 0.449 nan 8.370 nan 0.000 0.465 43 P HA -0.220 nan 4.420 nan 0.000 0.216 43 P C 1.380 178.683 177.300 0.006 0.000 1.154 43 P CA 1.922 65.021 63.100 -0.002 0.000 0.865 43 P CB -0.046 31.653 31.700 -0.002 0.000 0.789 44 M N -2.586 117.019 119.600 0.008 0.000 2.492 44 M HA 0.208 4.686 4.480 -0.003 0.000 0.262 44 M C 0.894 177.209 176.300 0.025 0.000 1.090 44 M CA 0.650 55.959 55.300 0.016 0.000 1.110 44 M CB -0.984 31.626 32.600 0.017 0.000 1.407 44 M HN -0.287 nan 8.290 nan 0.000 0.470 45 A N 0.954 123.793 122.820 0.031 0.000 2.287 45 A HA 0.654 4.972 4.320 -0.003 0.000 0.273 45 A C 0.504 178.113 177.584 0.041 0.000 1.091 45 A CA -0.054 52.016 52.037 0.055 0.000 0.817 45 A CB 0.035 19.095 19.000 0.101 0.000 1.069 45 A HN 0.595 nan 8.150 nan 0.000 0.492 46 T N -2.164 112.417 114.554 0.045 0.000 2.927 46 T HA 0.861 5.209 4.350 -0.003 0.000 0.286 46 T C 0.461 175.170 174.700 0.014 0.000 1.040 46 T CA 0.125 62.239 62.100 0.023 0.000 1.010 46 T CB 1.328 70.207 68.868 0.019 0.000 1.177 46 T HN 2.612 nan 8.240 nan 0.000 0.546 47 G N -0.382 108.414 108.800 -0.006 0.000 2.384 47 G HA2 0.028 3.986 3.960 -0.003 0.000 0.204 47 G HA3 0.028 3.986 3.960 -0.003 0.000 0.204 47 G C -0.669 174.207 174.900 -0.040 0.000 1.237 47 G CA -0.527 44.558 45.100 -0.025 0.000 1.060 47 G HN 1.396 nan 8.290 nan 0.000 0.514 48 V N 0.801 120.678 119.914 -0.062 0.000 2.458 48 V HA 0.403 4.521 4.120 -0.003 0.000 0.287 48 V C 0.470 176.533 176.094 -0.052 0.000 1.009 48 V CA 0.861 63.131 62.300 -0.051 0.000 1.091 48 V CB 0.617 32.414 31.823 -0.043 0.000 0.960 48 V HN 1.054 nan 8.190 nan 0.000 0.476 49 L N 6.933 128.129 121.223 -0.045 0.000 2.406 49 L HA 0.601 4.939 4.340 -0.003 0.000 0.272 49 L C -0.465 176.374 176.870 -0.051 0.000 0.980 49 L CA -0.039 54.773 54.840 -0.046 0.000 0.831 49 L CB 2.053 44.074 42.059 -0.063 0.000 1.253 49 L HN 0.383 nan 8.230 nan 0.000 0.406 50 V N 6.258 126.148 119.914 -0.040 0.000 2.406 50 V HA 0.454 4.572 4.120 -0.003 0.000 0.272 50 V C 0.145 176.209 176.094 -0.050 0.000 1.043 50 V CA -0.410 61.831 62.300 -0.098 0.000 0.915 50 V CB 1.146 32.903 31.823 -0.110 0.000 0.988 50 V HN 0.494 nan 8.190 nan 0.000 0.466 51 I N 4.008 124.523 120.570 -0.092 0.000 2.441 51 I HA 0.566 4.734 4.170 -0.003 0.000 0.295 51 I C 0.698 176.737 176.117 -0.130 0.000 0.994 51 I CA -0.019 61.240 61.300 -0.068 0.000 1.144 51 I CB 1.755 39.720 38.000 -0.059 0.000 1.314 51 I HN 0.685 nan 8.210 nan 0.000 0.445 52 G N 6.552 115.287 108.800 -0.108 0.000 2.379 52 G HA2 0.658 4.617 3.960 -0.003 0.000 0.327 52 G HA3 0.658 4.617 3.960 -0.003 0.000 0.327 52 G C -0.683 174.119 174.900 -0.164 0.000 1.145 52 G CA -0.318 44.704 45.100 -0.131 0.000 0.905 52 G HN 0.334 nan 8.290 nan 0.000 0.466 53 I N 1.950 122.393 120.570 -0.213 0.000 2.433 53 I HA 0.408 4.576 4.170 -0.003 0.000 0.292 53 I C 0.578 176.607 176.117 -0.147 0.000 1.001 53 I CA -0.395 60.759 61.300 -0.244 0.000 1.119 53 I CB 1.186 38.907 38.000 -0.466 0.000 1.289 53 I HN 0.657 nan 8.210 nan 0.000 0.438 54 E N 4.226 124.365 120.200 -0.101 0.000 3.303 54 E HA -0.306 4.042 4.350 -0.003 0.000 0.309 54 E C 1.073 177.642 176.600 -0.051 0.000 1.470 54 E CA 0.911 57.275 56.400 -0.061 0.000 1.869 54 E CB -0.593 29.078 29.700 -0.050 0.000 1.914 54 E HN 0.596 nan 8.360 nan 0.000 0.498 55 R N 1.010 121.486 120.500 -0.039 0.000 2.341 55 R HA 0.048 4.386 4.340 -0.003 0.000 0.213 55 R C 2.089 178.372 176.300 -0.029 0.000 1.082 55 R CA 0.875 56.958 56.100 -0.030 0.000 1.017 55 R CB -0.296 29.992 30.300 -0.021 0.000 0.860 55 R HN 0.453 nan 8.270 nan 0.000 0.473 56 A N 0.937 123.732 122.820 -0.041 0.000 2.121 56 A HA -0.116 4.203 4.320 -0.003 0.000 0.218 56 A C 2.138 179.701 177.584 -0.035 0.000 1.154 56 A CA 1.535 53.551 52.037 -0.036 0.000 0.679 56 A CB -0.544 18.420 19.000 -0.060 0.000 0.795 56 A HN 0.420 nan 8.150 nan 0.000 0.458 57 T N -1.308 113.218 114.554 -0.046 0.000 2.897 57 T HA -0.170 4.178 4.350 -0.003 0.000 0.271 57 T C 1.532 176.215 174.700 -0.029 0.000 1.084 57 T CA 1.658 63.732 62.100 -0.044 0.000 1.123 57 T CB -0.415 68.424 68.868 -0.048 0.000 0.865 57 T HN 0.584 nan 8.240 nan 0.000 0.496 58 K N 1.006 121.393 120.400 -0.021 0.000 2.504 58 K HA 0.218 4.536 4.320 -0.003 0.000 0.195 58 K C 1.873 178.473 176.600 -0.000 0.000 1.036 58 K CA 0.891 57.168 56.287 -0.016 0.000 0.984 58 K CB -0.279 32.209 32.500 -0.021 0.000 0.788 58 K HN 0.709 nan 8.250 nan 0.000 0.488 59 I N -3.288 117.295 120.570 0.021 0.000 4.082 59 I HA 0.062 4.230 4.170 -0.003 0.000 0.337 59 I C 1.245 177.406 176.117 0.073 0.000 1.352 59 I CA -0.043 61.299 61.300 0.069 0.000 1.097 59 I CB 0.087 38.165 38.000 0.130 0.000 1.048 59 I HN -0.100 nan 8.210 nan 0.000 0.393 60 L N 1.852 123.093 121.223 0.030 0.000 2.079 60 L HA -0.089 4.249 4.340 -0.003 0.000 0.210 60 L C 2.676 179.567 176.870 0.036 0.000 1.081 60 L CA 1.861 56.715 54.840 0.022 0.000 0.752 60 L CB -0.962 41.085 42.059 -0.020 0.000 0.896 60 L HN 0.536 nan 8.230 nan 0.000 0.433 61 G N -0.137 108.679 108.800 0.027 0.000 2.470 61 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.220 61 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.220 61 G C 1.518 176.454 174.900 0.059 0.000 1.121 61 G CA 0.333 45.452 45.100 0.031 0.000 0.766 61 G HN 0.305 nan 8.290 nan 0.000 0.553 62 L N -0.506 120.772 121.223 0.093 0.000 2.554 62 L HA 0.295 4.633 4.340 -0.003 0.000 0.226 62 L C 2.156 179.119 176.870 0.154 0.000 1.137 62 L CA 0.033 54.962 54.840 0.149 0.000 0.863 62 L CB 0.078 42.287 42.059 0.251 0.000 0.985 62 L HN 0.160 nan 8.230 nan 0.000 0.451 63 L N -1.698 119.598 121.223 0.122 0.000 2.556 63 L HA 0.039 4.377 4.340 -0.003 0.000 0.226 63 L C 2.406 179.333 176.870 0.094 0.000 1.089 63 L CA 0.302 55.212 54.840 0.116 0.000 0.864 63 L CB 0.052 42.189 42.059 0.130 0.000 1.067 63 L HN 0.073 nan 8.230 nan 0.000 0.477 64 T N -0.347 114.255 114.554 0.080 0.000 2.951 64 T HA -0.035 4.314 4.350 -0.003 0.000 0.268 64 T C 1.569 176.309 174.700 0.068 0.000 1.073 64 T CA 1.269 63.413 62.100 0.073 0.000 1.134 64 T CB 0.113 69.018 68.868 0.062 0.000 0.884 64 T HN 0.334 nan 8.240 nan 0.000 0.479 65 A N 0.411 123.269 122.820 0.064 0.000 2.307 65 A HA 0.731 5.049 4.320 -0.003 0.000 0.218 65 A C 1.122 178.737 177.584 0.052 0.000 1.228 65 A CA 0.328 52.399 52.037 0.057 0.000 0.857 65 A CB -0.563 18.468 19.000 0.053 0.000 0.897 65 A HN 0.618 nan 8.150 nan 0.000 0.495 66 A N 1.663 124.514 122.820 0.052 0.000 2.483 66 A HA 0.494 4.812 4.320 -0.003 0.000 0.238 66 A C -2.126 175.477 177.584 0.032 0.000 1.070 66 A CA -0.995 51.063 52.037 0.035 0.000 0.770 66 A CB -0.251 18.768 19.000 0.032 0.000 1.008 66 A HN 0.314 nan 8.150 nan 0.000 0.497 67 P HA 0.245 nan 4.420 nan 0.000 0.269 67 P C -0.810 176.499 177.300 0.015 0.000 1.209 67 P CA 0.157 63.271 63.100 0.023 0.000 0.776 67 P CB 0.590 32.296 31.700 0.011 0.000 0.876 68 K N 0.958 121.378 120.400 0.034 0.000 2.328 68 K HA 0.614 4.932 4.320 -0.003 0.000 0.246 68 K C -0.460 176.145 176.600 0.008 0.000 0.955 68 K CA -0.650 55.632 56.287 -0.008 0.000 0.817 68 K CB 1.818 34.338 32.500 0.033 0.000 1.208 68 K HN 0.282 nan 8.250 nan 0.000 0.432 69 S N 0.984 116.622 115.700 -0.103 0.000 2.526 69 S HA 0.556 5.024 4.470 -0.003 0.000 0.293 69 S C -1.559 172.945 174.600 -0.159 0.000 1.092 69 S CA -0.746 57.438 58.200 -0.027 0.000 0.980 69 S CB 0.590 63.780 63.200 -0.016 0.000 1.048 69 S HN 0.400 nan 8.310 nan 0.000 0.483 70 Y N 0.508 120.818 120.300 0.015 0.000 2.512 70 Y HA 0.662 5.210 4.550 -0.004 0.000 0.348 70 Y C 0.061 175.978 175.900 0.028 0.000 0.990 70 Y CA -0.981 57.129 58.100 0.016 0.000 1.033 70 Y CB 1.733 40.196 38.460 0.005 0.000 1.259 70 Y HN 0.754 nan 8.280 nan 0.000 0.461 71 A N 1.853 124.781 122.820 0.180 0.000 2.292 71 A HA 0.908 5.226 4.320 -0.003 0.000 0.319 71 A C -0.849 176.815 177.584 0.134 0.000 1.206 71 A CA -0.226 51.888 52.037 0.129 0.000 0.835 71 A CB 0.360 19.406 19.000 0.077 0.000 1.164 71 A HN 0.833 nan 8.150 nan 0.000 0.505 72 A N 1.696 124.584 122.820 0.113 0.000 2.498 72 A HA 0.845 5.163 4.320 -0.003 0.000 0.298 72 A C -0.266 177.355 177.584 0.061 0.000 1.075 72 A CA -0.503 51.585 52.037 0.085 0.000 0.714 72 A CB 1.346 20.392 19.000 0.077 0.000 1.299 72 A HN 0.752 nan 8.150 nan 0.000 0.407 73 T N 1.710 116.284 114.554 0.034 0.000 2.797 73 T HA 0.605 4.953 4.350 -0.003 0.000 0.279 73 T C -0.478 174.210 174.700 -0.020 0.000 0.991 73 T CA 0.064 62.168 62.100 0.007 0.000 0.979 73 T CB 0.454 69.319 68.868 -0.005 0.000 0.943 73 T HN 0.423 nan 8.240 nan 0.000 0.444 74 I N 2.623 123.174 120.570 -0.032 0.000 2.433 74 I HA 0.490 4.658 4.170 -0.003 0.000 0.292 74 I C 0.070 176.109 176.117 -0.130 0.000 1.001 74 I CA -1.014 60.242 61.300 -0.072 0.000 1.119 74 I CB 1.954 39.955 38.000 0.002 0.000 1.289 74 I HN 0.334 nan 8.210 nan 0.000 0.438 75 R N 6.703 127.041 120.500 -0.269 0.000 2.207 75 R HA 0.545 4.883 4.340 -0.003 0.000 0.334 75 R C -1.474 174.735 176.300 -0.151 0.000 1.013 75 R CA -0.203 55.743 56.100 -0.256 0.000 0.858 75 R CB 0.476 30.507 30.300 -0.449 0.000 1.094 75 R HN 0.585 nan 8.270 nan 0.000 0.457 76 L N 4.642 125.826 121.223 -0.066 0.000 2.289 76 L HA 0.521 4.859 4.340 -0.003 0.000 0.285 76 L C 1.089 177.967 176.870 0.013 0.000 1.049 76 L CA 0.171 54.999 54.840 -0.020 0.000 0.804 76 L CB 1.892 43.930 42.059 -0.035 0.000 1.195 76 L HN 1.039 nan 8.230 nan 0.000 0.428 77 G N 2.338 111.166 108.800 0.046 0.000 2.255 77 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.196 77 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.196 77 G C -0.031 174.921 174.900 0.086 0.000 0.998 77 G CA -0.528 44.611 45.100 0.065 0.000 0.656 77 G HN 0.526 nan 8.290 nan 0.000 0.490 78 Q N 0.759 120.637 119.800 0.130 0.000 2.331 78 Q HA 0.579 4.917 4.340 -0.003 0.000 0.272 78 Q C -0.416 175.709 176.000 0.209 0.000 1.062 78 Q CA -0.207 55.691 55.803 0.159 0.000 0.806 78 Q CB 2.427 31.291 28.738 0.211 0.000 1.312 78 Q HN 0.411 nan 8.270 nan 0.000 0.431 79 T N -1.217 113.387 114.554 0.085 0.000 2.925 79 T HA 0.745 5.093 4.350 -0.003 0.000 0.285 79 T C 0.142 174.783 174.700 -0.098 0.000 1.021 79 T CA -0.585 61.538 62.100 0.038 0.000 1.042 79 T CB 1.602 70.489 68.868 0.032 0.000 1.037 79 T HN 0.613 nan 8.240 nan 0.000 0.481 80 T N -1.685 112.770 114.554 -0.164 0.000 2.930 80 T HA 0.480 4.828 4.350 -0.003 0.000 0.290 80 T C 1.487 176.132 174.700 -0.092 0.000 1.052 80 T CA -0.216 61.764 62.100 -0.200 0.000 1.017 80 T CB 1.413 70.058 68.868 -0.371 0.000 1.137 80 T HN 0.761 nan 8.240 nan 0.000 0.511 81 S N 0.203 115.858 115.700 -0.074 0.000 2.419 81 S HA -0.131 4.337 4.470 -0.003 0.000 0.233 81 S C 1.702 176.286 174.600 -0.027 0.000 1.016 81 S CA 1.475 59.651 58.200 -0.039 0.000 0.974 81 S CB -1.274 61.906 63.200 -0.033 0.000 0.786 81 S HN 1.070 nan 8.310 nan 0.000 0.492 82 T N -1.554 112.980 114.554 -0.033 0.000 3.054 82 T HA 0.338 4.686 4.350 -0.003 0.000 0.255 82 T C 0.326 175.028 174.700 0.003 0.000 1.035 82 T CA 0.254 62.346 62.100 -0.013 0.000 0.941 82 T CB -0.399 68.462 68.868 -0.012 0.000 1.026 82 T HN 0.524 nan 8.240 nan 0.000 0.533 83 E N 1.113 121.314 120.200 0.002 0.000 3.496 83 E HA -0.195 4.153 4.350 -0.003 0.000 0.300 83 E C -0.635 176.028 176.600 0.105 0.000 0.877 83 E CA 1.170 57.601 56.400 0.052 0.000 1.050 83 E CB -2.076 27.654 29.700 0.050 0.000 1.532 83 E HN 0.886 nan 8.360 nan 0.000 0.447 84 D N -1.648 118.798 120.400 0.077 0.000 2.652 84 D HA 0.590 5.229 4.640 -0.003 0.000 0.285 84 D C 0.549 176.934 176.300 0.143 0.000 1.173 84 D CA -0.252 53.839 54.000 0.151 0.000 0.981 84 D CB 0.272 41.120 40.800 0.079 0.000 1.440 84 D HN -0.068 nan 8.370 nan 0.000 0.485 85 A N -0.641 122.297 122.820 0.197 0.000 2.239 85 A HA -0.045 4.273 4.320 -0.003 0.000 0.209 85 A C 1.323 178.934 177.584 0.045 0.000 1.171 85 A CA 0.634 52.759 52.037 0.148 0.000 0.768 85 A CB -0.571 18.521 19.000 0.154 0.000 0.790 85 A HN 0.471 nan 8.150 nan 0.000 0.478 86 E N 0.131 120.347 120.200 0.026 0.000 2.371 86 E HA 0.033 4.382 4.350 -0.003 0.000 0.194 86 E C 1.119 177.711 176.600 -0.015 0.000 1.012 86 E CA 0.608 57.012 56.400 0.007 0.000 0.860 86 E CB -0.003 29.703 29.700 0.010 0.000 0.811 86 E HN 0.522 nan 8.360 nan 0.000 0.502 87 G N 0.623 109.399 108.800 -0.039 0.000 2.488 87 G HA2 0.278 4.236 3.960 -0.003 0.000 0.318 87 G HA3 0.278 4.236 3.960 -0.003 0.000 0.318 87 G C -0.171 174.681 174.900 -0.080 0.000 1.188 87 G CA -0.546 44.520 45.100 -0.056 0.000 0.944 87 G HN -0.135 nan 8.290 nan 0.000 0.495 88 Q N -0.298 119.463 119.800 -0.065 0.000 2.293 88 Q HA 0.211 4.550 4.340 -0.003 0.000 0.251 88 Q C -0.006 175.939 176.000 -0.092 0.000 0.930 88 Q CA -0.424 55.341 55.803 -0.063 0.000 0.893 88 Q CB 2.178 30.893 28.738 -0.038 0.000 1.215 88 Q HN 0.220 nan 8.270 nan 0.000 0.425 89 V N 4.361 124.221 119.914 -0.090 0.000 2.540 89 V HA -0.091 4.028 4.120 -0.003 0.000 0.297 89 V C 1.412 177.474 176.094 -0.053 0.000 1.024 89 V CA 0.702 62.947 62.300 -0.092 0.000 1.105 89 V CB 0.044 31.834 31.823 -0.054 0.000 0.938 89 V HN 0.717 nan 8.190 nan 0.000 0.482 90 L N 2.859 124.053 121.223 -0.049 0.000 2.349 90 L HA 0.241 4.579 4.340 -0.003 0.000 0.200 90 L C 0.576 177.440 176.870 -0.009 0.000 1.064 90 L CA 0.468 55.293 54.840 -0.025 0.000 0.821 90 L CB 0.086 42.130 42.059 -0.023 0.000 1.027 90 L HN 0.545 nan 8.230 nan 0.000 0.476 91 Q N 0.104 119.903 119.800 -0.002 0.000 2.356 91 Q HA 0.446 4.785 4.340 -0.003 0.000 0.270 91 Q C -1.156 174.858 176.000 0.024 0.000 1.058 91 Q CA -0.001 55.810 55.803 0.012 0.000 0.802 91 Q CB 2.642 31.391 28.738 0.018 0.000 1.303 91 Q HN -0.090 nan 8.270 nan 0.000 0.444 92 S N 1.476 117.192 115.700 0.026 0.000 2.776 92 S HA 0.627 5.095 4.470 -0.003 0.000 0.284 92 S C -1.600 173.020 174.600 0.035 0.000 1.160 92 S CA -0.495 57.726 58.200 0.035 0.000 1.051 92 S CB 1.059 64.277 63.200 0.029 0.000 1.037 92 S HN 0.374 nan 8.310 nan 0.000 0.485 93 V N 6.360 126.302 119.914 0.046 0.000 2.925 93 V HA 0.691 4.810 4.120 -0.003 0.000 0.311 93 V C -2.617 173.518 176.094 0.067 0.000 1.104 93 V CA -2.215 60.114 62.300 0.047 0.000 0.954 93 V CB 2.422 34.272 31.823 0.046 0.000 1.022 93 V HN 0.715 nan 8.190 nan 0.000 0.427 94 P HA 0.237 nan 4.420 nan 0.000 0.266 94 P C -0.248 177.158 177.300 0.178 0.000 1.195 94 P CA 0.208 63.365 63.100 0.094 0.000 0.768 94 P CB 0.987 32.733 31.700 0.076 0.000 0.838 95 A N 3.733 126.629 122.820 0.128 0.000 2.390 95 A HA 0.007 4.325 4.320 -0.003 0.000 0.232 95 A C 1.633 179.204 177.584 -0.021 0.000 1.233 95 A CA -0.092 51.977 52.037 0.054 0.000 0.907 95 A CB -0.590 18.400 19.000 -0.017 0.000 0.967 95 A HN 0.589 nan 8.150 nan 0.000 0.512 96 K N 0.788 121.257 120.400 0.115 0.000 2.281 96 K HA -0.228 4.090 4.320 -0.003 0.000 0.203 96 K C 1.458 178.097 176.600 0.066 0.000 1.046 96 K CA 1.616 57.944 56.287 0.068 0.000 0.938 96 K CB -0.649 31.898 32.500 0.078 0.000 0.737 96 K HN 0.744 nan 8.250 nan 0.000 0.458 97 H N 1.039 120.107 119.070 -0.003 0.000 2.529 97 H HA 0.142 4.696 4.556 -0.003 0.000 0.277 97 H C 0.765 176.089 175.328 -0.006 0.000 0.999 97 H CA -0.090 55.956 56.048 -0.004 0.000 1.256 97 H CB -0.657 29.104 29.762 -0.002 0.000 1.402 97 H HN 0.088 nan 8.280 nan 0.000 0.566 98 L N 2.990 123.926 121.223 -0.479 0.000 2.456 98 L HA 0.113 4.451 4.340 -0.003 0.000 0.272 98 L C 0.812 177.593 176.870 -0.149 0.000 1.189 98 L CA 0.152 54.789 54.840 -0.338 0.000 0.846 98 L CB 0.926 42.777 42.059 -0.347 0.000 1.111 98 L HN 0.300 nan 8.230 nan 0.000 0.475 99 T N -1.416 113.076 114.554 -0.104 0.000 2.952 99 T HA 0.373 4.721 4.350 -0.003 0.000 0.286 99 T C 1.367 176.025 174.700 -0.070 0.000 1.024 99 T CA -0.963 61.097 62.100 -0.066 0.000 1.029 99 T CB 1.711 70.554 68.868 -0.042 0.000 1.094 99 T HN 0.267 nan 8.240 nan 0.000 0.515 100 I N 0.579 121.115 120.570 -0.057 0.000 2.208 100 I HA -0.143 4.025 4.170 -0.003 0.000 0.245 100 I C 2.549 178.630 176.117 -0.060 0.000 1.097 100 I CA 1.591 62.855 61.300 -0.060 0.000 1.363 100 I CB -1.262 36.709 38.000 -0.048 0.000 1.051 100 I HN 0.861 nan 8.210 nan 0.000 0.413 101 E N 0.576 120.748 120.200 -0.047 0.000 2.058 101 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 101 E C 2.313 178.886 176.600 -0.046 0.000 0.997 101 E CA 1.582 57.958 56.400 -0.041 0.000 0.801 101 E CB -0.021 29.662 29.700 -0.029 0.000 0.746 101 E HN 0.499 nan 8.360 nan 0.000 0.450 102 A N 0.886 123.676 122.820 -0.050 0.000 1.877 102 A HA -0.181 4.137 4.320 -0.003 0.000 0.216 102 A C 2.131 179.675 177.584 -0.068 0.000 1.186 102 A CA 1.197 53.203 52.037 -0.051 0.000 0.620 102 A CB -0.583 18.384 19.000 -0.056 0.000 0.822 102 A HN 0.183 nan 8.150 nan 0.000 0.443 103 I N -0.485 120.032 120.570 -0.088 0.000 2.142 103 I HA -0.233 3.935 4.170 -0.003 0.000 0.240 103 I C 2.301 178.337 176.117 -0.137 0.000 1.078 103 I CA 1.732 62.964 61.300 -0.112 0.000 1.343 103 I CB -0.407 37.520 38.000 -0.120 0.000 1.046 103 I HN 0.269 nan 8.210 nan 0.000 0.405 104 D N 0.902 121.230 120.400 -0.120 0.000 2.123 104 D HA -0.175 4.463 4.640 -0.003 0.000 0.196 104 D C 2.177 178.417 176.300 -0.100 0.000 0.992 104 D CA 1.630 55.555 54.000 -0.125 0.000 0.833 104 D CB 0.006 40.754 40.800 -0.087 0.000 0.954 104 D HN 0.315 nan 8.370 nan 0.000 0.455 105 A N 0.442 123.222 122.820 -0.067 0.000 1.902 105 A HA 0.000 4.318 4.320 -0.003 0.000 0.217 105 A C 2.333 179.897 177.584 -0.033 0.000 1.181 105 A CA 2.298 54.311 52.037 -0.041 0.000 0.623 105 A CB -0.833 18.150 19.000 -0.028 0.000 0.818 105 A HN 0.283 nan 8.150 nan 0.000 0.443 106 A N -0.735 122.058 122.820 -0.045 0.000 1.930 106 A HA -0.046 4.272 4.320 -0.003 0.000 0.217 106 A C 2.231 179.807 177.584 -0.014 0.000 1.175 106 A CA 1.658 53.682 52.037 -0.021 0.000 0.627 106 A CB -0.499 18.486 19.000 -0.024 0.000 0.815 106 A HN 0.529 nan 8.150 nan 0.000 0.443 107 M N -1.053 118.477 119.600 -0.117 0.000 2.086 107 M HA -0.173 4.305 4.480 -0.003 0.000 0.261 107 M C 2.189 178.507 176.300 0.030 0.000 1.067 107 M CA 2.018 57.188 55.300 -0.217 0.000 1.116 107 M CB -0.336 31.872 32.600 -0.653 0.000 1.348 107 M HN 0.527 nan 8.290 nan 0.000 0.407 108 E N 0.829 121.023 120.200 -0.010 0.000 2.085 108 E HA -0.252 4.096 4.350 -0.003 0.000 0.194 108 E C 1.859 178.498 176.600 0.065 0.000 0.994 108 E CA 1.725 58.147 56.400 0.038 0.000 0.801 108 E CB -0.177 29.527 29.700 0.007 0.000 0.743 108 E HN 0.275 nan 8.360 nan 0.000 0.453 109 R N -0.404 120.127 120.500 0.053 0.000 2.152 109 R HA 0.036 4.375 4.340 -0.003 0.000 0.232 109 R C 1.862 178.207 176.300 0.076 0.000 1.117 109 R CA 1.100 57.231 56.100 0.053 0.000 0.981 109 R CB -0.208 30.114 30.300 0.037 0.000 0.870 109 R HN 0.310 nan 8.270 nan 0.000 0.451 110 L N 0.423 121.725 121.223 0.131 0.000 2.591 110 L HA 0.150 4.488 4.340 -0.003 0.000 0.228 110 L C 0.328 177.267 176.870 0.115 0.000 1.133 110 L CA -0.054 54.871 54.840 0.142 0.000 0.880 110 L CB -0.009 42.189 42.059 0.232 0.000 1.033 110 L HN 0.058 nan 8.230 nan 0.000 0.450 111 R N 0.370 120.946 120.500 0.126 0.000 2.543 111 R HA 0.460 4.799 4.340 -0.003 0.000 0.277 111 R C 0.418 176.745 176.300 0.044 0.000 1.074 111 R CA 0.620 56.770 56.100 0.084 0.000 1.076 111 R CB 0.584 30.940 30.300 0.092 0.000 0.993 111 R HN 0.186 nan 8.270 nan 0.000 0.459 112 G N 1.259 110.075 108.800 0.026 0.000 2.315 112 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.296 112 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.296 112 G C -1.618 173.284 174.900 0.003 0.000 1.289 112 G CA -0.928 44.181 45.100 0.015 0.000 0.996 112 G HN 0.643 nan 8.290 nan 0.000 0.487 113 E N -0.983 119.217 120.200 -0.001 0.000 2.146 113 E HA 0.717 5.065 4.350 -0.003 0.000 0.282 113 E C 0.724 177.311 176.600 -0.022 0.000 0.989 113 E CA -0.365 56.030 56.400 -0.008 0.000 0.799 113 E CB 1.279 30.977 29.700 -0.003 0.000 1.088 113 E HN 1.626 nan 8.360 nan 0.000 0.397 144 E N 1.790 122.000 120.200 0.016 0.000 2.191 144 E HA 0.716 5.064 4.350 -0.003 0.000 0.278 144 E C 0.220 176.827 176.600 0.012 0.000 0.972 144 E CA -0.306 56.100 56.400 0.011 0.000 0.804 144 E CB 2.209 31.916 29.700 0.012 0.000 1.110 144 E HN 1.469 nan 8.360 nan 0.000 0.394 145 A N 3.978 126.798 122.820 0.000 0.000 2.491 145 A HA 0.111 4.430 4.320 -0.003 0.000 0.261 145 A C 0.193 177.774 177.584 -0.005 0.000 1.101 145 A CA -0.073 51.957 52.037 -0.012 0.000 0.772 145 A CB -0.042 18.943 19.000 -0.026 0.000 1.043 145 A HN 0.630 nan 8.150 nan 0.000 0.501 146 R N 2.876 123.376 120.500 0.000 0.000 2.460 146 R HA 0.613 4.951 4.340 -0.003 0.000 0.303 146 R C -3.027 173.273 176.300 -0.001 0.000 0.968 146 R CA -1.714 54.396 56.100 0.017 0.000 0.889 146 R CB 0.571 30.904 30.300 0.056 0.000 1.123 146 R HN 0.355 nan 8.270 nan 0.000 0.455 147 P HA 0.208 nan 4.420 nan 0.000 0.281 147 P C -0.679 176.631 177.300 0.017 0.000 1.286 147 P CA -0.288 62.812 63.100 -0.001 0.000 0.772 147 P CB 0.527 32.229 31.700 0.004 0.000 0.862 148 I N 3.854 124.428 120.570 0.006 0.000 2.354 148 I HA 0.319 4.487 4.170 -0.003 0.000 0.292 148 I C 0.676 176.802 176.117 0.015 0.000 0.989 148 I CA -0.619 60.704 61.300 0.038 0.000 1.188 148 I CB 1.291 39.338 38.000 0.078 0.000 1.342 148 I HN 0.209 nan 8.210 nan 0.000 0.457 149 R N 6.092 126.607 120.500 0.025 0.000 2.229 149 R HA 0.434 4.772 4.340 -0.003 0.000 0.328 149 R C -0.637 175.667 176.300 0.008 0.000 1.009 149 R CA -0.852 55.257 56.100 0.014 0.000 0.864 149 R CB 1.421 31.733 30.300 0.021 0.000 1.085 149 R HN 0.382 nan 8.270 nan 0.000 0.453 150 I N 4.595 125.158 120.570 -0.011 0.000 2.287 150 I HA 0.065 4.233 4.170 -0.003 0.000 0.290 150 I C 1.005 177.127 176.117 0.009 0.000 1.069 150 I CA -0.130 61.151 61.300 -0.031 0.000 1.237 150 I CB 0.842 38.785 38.000 -0.094 0.000 1.418 150 I HN 0.425 nan 8.210 nan 0.000 0.481 151 D N 4.841 125.256 120.400 0.025 0.000 2.240 151 D HA 0.043 4.681 4.640 -0.003 0.000 0.206 151 D C 0.949 177.285 176.300 0.060 0.000 0.963 151 D CA 0.824 54.847 54.000 0.039 0.000 0.863 151 D CB 0.922 41.744 40.800 0.037 0.000 0.973 151 D HN 0.416 nan 8.370 nan 0.000 0.501 152 R N -0.422 120.125 120.500 0.078 0.000 2.604 152 R HA 0.349 4.688 4.340 -0.003 0.000 0.281 152 R C -1.950 174.473 176.300 0.205 0.000 1.020 152 R CA -0.450 55.720 56.100 0.118 0.000 0.899 152 R CB 1.625 31.981 30.300 0.093 0.000 1.205 152 R HN -0.117 nan 8.270 nan 0.000 0.450 153 F N 3.878 123.840 119.950 0.020 0.000 3.094 153 F HA 0.268 4.794 4.527 -0.002 0.000 0.385 153 F C -1.036 174.770 175.800 0.011 0.000 1.231 153 F CA -0.540 57.469 58.000 0.016 0.000 1.207 153 F CB 1.149 40.156 39.000 0.011 0.000 1.703 153 F HN 0.530 nan 8.300 nan 0.000 0.610 154 E N 4.380 124.674 120.200 0.156 0.000 2.179 154 E HA 0.343 4.691 4.350 -0.003 0.000 0.275 154 E C -1.599 174.977 176.600 -0.039 0.000 0.945 154 E CA -1.035 55.377 56.400 0.019 0.000 0.792 154 E CB 2.045 31.773 29.700 0.047 0.000 1.125 154 E HN 0.561 nan 8.360 nan 0.000 0.397 155 L N 5.864 127.032 121.223 -0.092 0.000 2.281 155 L HA 0.219 4.558 4.340 -0.003 0.000 0.285 155 L C -0.141 176.703 176.870 -0.045 0.000 1.074 155 L CA 0.346 55.130 54.840 -0.094 0.000 0.817 155 L CB 0.759 42.742 42.059 -0.127 0.000 1.168 155 L HN 0.815 nan 8.230 nan 0.000 0.434 156 L N 4.558 125.765 121.223 -0.028 0.000 2.362 156 L HA 0.545 4.883 4.340 -0.003 0.000 0.204 156 L C 0.604 177.463 176.870 -0.018 0.000 1.060 156 L CA 0.479 55.311 54.840 -0.013 0.000 0.827 156 L CB -0.143 41.918 42.059 0.003 0.000 1.027 156 L HN 0.756 nan 8.230 nan 0.000 0.474 157 A N -0.311 122.494 122.820 -0.024 0.000 2.605 157 A HA 0.810 5.128 4.320 -0.003 0.000 0.294 157 A C -1.720 175.845 177.584 -0.031 0.000 1.062 157 A CA -0.039 51.984 52.037 -0.023 0.000 0.682 157 A CB 1.419 20.411 19.000 -0.014 0.000 1.278 157 A HN 0.027 nan 8.150 nan 0.000 0.410 158 A N 1.051 123.852 122.820 -0.031 0.000 2.427 158 A HA 0.844 5.162 4.320 -0.003 0.000 0.298 158 A C -0.633 176.935 177.584 -0.027 0.000 1.036 158 A CA -0.567 51.449 52.037 -0.036 0.000 0.701 158 A CB 1.244 20.216 19.000 -0.046 0.000 1.250 158 A HN 0.832 nan 8.150 nan 0.000 0.412 159 R N 1.397 121.881 120.500 -0.026 0.000 2.621 159 R HA 0.533 4.871 4.340 -0.003 0.000 0.292 159 R C -0.664 175.625 176.300 -0.019 0.000 0.969 159 R CA -0.822 55.266 56.100 -0.019 0.000 0.887 159 R CB 2.398 32.690 30.300 -0.014 0.000 1.180 159 R HN 0.737 nan 8.270 nan 0.000 0.450 160 R N 1.999 122.491 120.500 -0.014 0.000 2.438 160 R HA 0.259 4.598 4.340 -0.003 0.000 0.287 160 R C -0.105 176.192 176.300 -0.004 0.000 1.077 160 R CA -0.345 55.750 56.100 -0.009 0.000 1.034 160 R CB 0.743 31.040 30.300 -0.005 0.000 0.993 160 R HN 0.234 nan 8.270 nan 0.000 0.459 161 R N 2.885 123.385 120.500 -0.001 0.000 2.547 161 R HA 0.095 4.433 4.340 -0.003 0.000 0.280 161 R C -0.104 176.202 176.300 0.011 0.000 1.630 161 R CA -0.483 55.620 56.100 0.005 0.000 1.470 161 R CB 0.113 30.416 30.300 0.005 0.000 1.178 161 R HN 0.805 nan 8.270 nan 0.000 0.591 162 D N 0.970 121.377 120.400 0.011 0.000 4.134 162 D HA -0.279 4.360 4.640 -0.003 0.000 0.141 162 D C 0.691 177.003 176.300 0.018 0.000 0.779 162 D CA 1.847 55.856 54.000 0.014 0.000 1.126 162 D CB -0.057 40.753 40.800 0.016 0.000 0.523 162 D HN 0.352 nan 8.370 nan 0.000 0.513 163 Q N 0.101 119.916 119.800 0.024 0.000 2.432 163 Q HA 0.235 4.573 4.340 -0.003 0.000 0.205 163 Q C 0.583 176.603 176.000 0.035 0.000 0.945 163 Q CA 0.444 56.267 55.803 0.033 0.000 0.924 163 Q CB 0.363 29.122 28.738 0.036 0.000 1.016 163 Q HN 0.485 nan 8.270 nan 0.000 0.503 164 L N 0.136 121.373 121.223 0.024 0.000 2.365 164 L HA 0.520 4.858 4.340 -0.003 0.000 0.267 164 L C 0.044 176.913 176.870 -0.002 0.000 1.033 164 L CA -0.818 54.032 54.840 0.017 0.000 0.802 164 L CB 1.134 43.206 42.059 0.021 0.000 1.267 164 L HN -0.132 nan 8.230 nan 0.000 0.457 165 I N 0.413 120.972 120.570 -0.018 0.000 2.447 165 I HA 0.262 4.430 4.170 -0.003 0.000 0.287 165 I C -1.265 174.827 176.117 -0.041 0.000 1.023 165 I CA -0.600 60.680 61.300 -0.033 0.000 1.083 165 I CB 2.019 39.988 38.000 -0.050 0.000 1.245 165 I HN 0.450 nan 8.210 nan 0.000 0.434 166 D N 7.298 127.675 120.400 -0.039 0.000 2.232 166 D HA 0.505 5.143 4.640 -0.003 0.000 0.242 166 D C -0.341 175.933 176.300 -0.043 0.000 1.093 166 D CA -0.038 53.935 54.000 -0.046 0.000 0.845 166 D CB 1.918 42.696 40.800 -0.036 0.000 1.124 166 D HN 0.419 nan 8.370 nan 0.000 0.467 167 I N -1.335 119.207 120.570 -0.047 0.000 2.474 167 I HA 0.489 4.657 4.170 -0.003 0.000 0.294 167 I C -0.763 175.339 176.117 -0.023 0.000 1.005 167 I CA -0.925 60.349 61.300 -0.043 0.000 1.113 167 I CB 2.103 40.064 38.000 -0.065 0.000 1.289 167 I HN -0.138 nan 8.210 nan 0.000 0.436 168 D N 6.225 126.615 120.400 -0.016 0.000 2.198 168 D HA 0.533 5.171 4.640 -0.003 0.000 0.245 168 D C -0.004 176.303 176.300 0.012 0.000 1.079 168 D CA -0.022 53.981 54.000 0.006 0.000 0.854 168 D CB 2.318 43.121 40.800 0.007 0.000 1.148 168 D HN 0.594 nan 8.370 nan 0.000 0.456 169 V N -0.884 119.062 119.914 0.052 0.000 3.141 169 V HA 0.681 4.799 4.120 -0.003 0.000 0.312 169 V C -0.610 175.561 176.094 0.127 0.000 1.157 169 V CA -0.907 61.445 62.300 0.087 0.000 1.041 169 V CB 2.558 34.480 31.823 0.165 0.000 1.071 169 V HN 0.354 nan 8.190 nan 0.000 0.441 170 E N 1.137 121.432 120.200 0.158 0.000 2.234 170 E HA 0.710 5.058 4.350 -0.003 0.000 0.266 170 E C -1.579 175.150 176.600 0.214 0.000 0.877 170 E CA -0.575 55.919 56.400 0.156 0.000 0.758 170 E CB 2.590 32.352 29.700 0.103 0.000 1.170 170 E HN 0.702 nan 8.360 nan 0.000 0.415 171 I N 2.357 123.041 120.570 0.190 0.000 2.466 171 I HA 0.290 4.458 4.170 -0.003 0.000 0.289 171 I C -0.911 175.296 176.117 0.149 0.000 1.026 171 I CA -0.802 60.585 61.300 0.145 0.000 1.078 171 I CB 1.775 39.786 38.000 0.019 0.000 1.249 171 I HN 0.278 nan 8.210 nan 0.000 0.429 172 D N 5.994 126.458 120.400 0.106 0.000 2.308 172 D HA 0.606 5.244 4.640 -0.003 0.000 0.242 172 D C -0.861 175.483 176.300 0.074 0.000 1.059 172 D CA -0.027 54.029 54.000 0.094 0.000 0.830 172 D CB 1.942 42.782 40.800 0.067 0.000 1.161 172 D HN 0.642 nan 8.370 nan 0.000 0.494 173 C N -0.349 119.007 119.300 0.094 0.000 3.288 173 C HA 0.518 4.976 4.460 -0.003 0.000 0.318 173 C C 1.666 176.706 174.990 0.084 0.000 1.356 173 C CA -0.698 58.363 59.018 0.071 0.000 1.359 173 C CB 1.165 28.935 27.740 0.051 0.000 1.688 173 C HN 0.522 nan 8.230 nan 0.000 0.467 174 S N 0.675 116.415 115.700 0.067 0.000 2.406 174 S HA 0.160 4.628 4.470 -0.003 0.000 0.228 174 S C 0.645 175.296 174.600 0.086 0.000 1.020 174 S CA 1.142 59.383 58.200 0.068 0.000 0.965 174 S CB -0.350 62.884 63.200 0.057 0.000 0.798 174 S HN 2.061 nan 8.310 nan 0.000 0.488 175 S N -0.879 114.878 115.700 0.095 0.000 2.533 175 S HA 0.617 5.085 4.470 -0.003 0.000 0.271 175 S C 0.253 174.889 174.600 0.059 0.000 1.143 175 S CA -0.237 58.020 58.200 0.095 0.000 0.891 175 S CB 1.286 64.530 63.200 0.074 0.000 1.105 175 S HN 0.319 nan 8.310 nan 0.000 0.468 176 G N 1.587 110.418 108.800 0.051 0.000 3.042 176 G HA2 0.136 4.094 3.960 -0.003 0.000 0.212 176 G HA3 0.136 4.094 3.960 -0.003 0.000 0.212 176 G C 0.858 175.589 174.900 -0.281 0.000 1.166 176 G CA 0.551 45.511 45.100 -0.233 0.000 0.767 176 G HN 0.779 nan 8.290 nan 0.000 0.546 177 T N 0.293 114.690 114.554 -0.263 0.000 2.778 177 T HA -0.174 4.174 4.350 -0.003 0.000 0.269 177 T C 1.092 175.397 174.700 -0.657 0.000 1.050 177 T CA 1.066 62.858 62.100 -0.514 0.000 1.137 177 T CB -0.312 68.110 68.868 -0.744 0.000 0.860 177 T HN 0.523 nan 8.240 nan 0.000 0.468 178 Y N -0.402 119.837 120.300 -0.101 0.000 2.751 178 Y HA 0.491 5.039 4.550 -0.004 0.000 0.289 178 Y C 1.461 177.276 175.900 -0.142 0.000 1.110 178 Y CA -0.707 57.334 58.100 -0.098 0.000 1.251 178 Y CB -0.407 38.009 38.460 -0.073 0.000 1.178 178 Y HN 0.127 nan 8.280 nan 0.000 0.540 179 I N -0.236 120.255 120.570 -0.132 0.000 2.315 179 I HA -0.272 3.897 4.170 -0.003 0.000 0.248 179 I C 2.319 178.370 176.117 -0.108 0.000 1.117 179 I CA 1.307 62.490 61.300 -0.194 0.000 1.404 179 I CB -0.132 37.654 38.000 -0.356 0.000 1.071 179 I HN 0.330 nan 8.210 nan 0.000 0.419 180 R N 0.674 121.134 120.500 -0.065 0.000 2.091 180 R HA -0.177 4.161 4.340 -0.003 0.000 0.238 180 R C 2.439 178.750 176.300 0.018 0.000 1.136 180 R CA 1.647 57.741 56.100 -0.010 0.000 0.959 180 R CB -0.425 29.876 30.300 0.001 0.000 0.856 180 R HN 0.361 nan 8.270 nan 0.000 0.437 181 A N 1.058 123.900 122.820 0.037 0.000 1.933 181 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 181 A C 2.067 179.658 177.584 0.013 0.000 1.175 181 A CA 0.994 53.057 52.037 0.043 0.000 0.628 181 A CB -0.446 18.599 19.000 0.076 0.000 0.814 181 A HN 0.248 nan 8.150 nan 0.000 0.444 182 L N -0.115 121.092 121.223 -0.027 0.000 2.012 182 L HA -0.120 4.218 4.340 -0.003 0.000 0.210 182 L C 2.686 179.561 176.870 0.008 0.000 1.073 182 L CA 2.336 57.130 54.840 -0.078 0.000 0.748 182 L CB -0.761 41.141 42.059 -0.262 0.000 0.891 182 L HN 0.342 nan 8.230 nan 0.000 0.431 183 A N -0.369 122.465 122.820 0.024 0.000 1.902 183 A HA -0.252 4.067 4.320 -0.003 0.000 0.217 183 A C 2.547 180.182 177.584 0.085 0.000 1.181 183 A CA 1.810 53.900 52.037 0.090 0.000 0.623 183 A CB -0.723 18.314 19.000 0.062 0.000 0.818 183 A HN 0.547 nan 8.150 nan 0.000 0.443 184 R N -0.291 120.248 120.500 0.066 0.000 2.073 184 R HA -0.186 4.153 4.340 -0.003 0.000 0.234 184 R C 1.308 177.643 176.300 0.059 0.000 1.134 184 R CA 1.993 58.131 56.100 0.064 0.000 0.952 184 R CB -0.488 29.843 30.300 0.052 0.000 0.850 184 R HN 0.422 nan 8.270 nan 0.000 0.433 185 D N 0.849 121.281 120.400 0.054 0.000 2.144 185 D HA -0.169 4.469 4.640 -0.003 0.000 0.199 185 D C 1.869 178.215 176.300 0.076 0.000 0.984 185 D CA 0.843 54.875 54.000 0.053 0.000 0.834 185 D CB -0.216 40.608 40.800 0.040 0.000 0.955 185 D HN 0.199 nan 8.370 nan 0.000 0.465 186 L N 0.901 122.193 121.223 0.115 0.000 2.017 186 L HA 0.014 4.352 4.340 -0.003 0.000 0.208 186 L C 2.225 179.135 176.870 0.067 0.000 1.073 186 L CA 2.100 57.013 54.840 0.121 0.000 0.745 186 L CB -0.996 41.179 42.059 0.192 0.000 0.894 186 L HN 0.056 nan 8.230 nan 0.000 0.432 187 G N -1.211 107.628 108.800 0.065 0.000 2.440 187 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.218 187 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.218 187 G C 1.248 176.177 174.900 0.048 0.000 1.154 187 G CA 0.946 46.076 45.100 0.051 0.000 0.767 187 G HN 0.423 nan 8.290 nan 0.000 0.552 188 D N 0.839 121.268 120.400 0.049 0.000 2.097 188 D HA 0.006 4.644 4.640 -0.003 0.000 0.195 188 D C 2.826 179.149 176.300 0.038 0.000 0.989 188 D CA 1.245 55.270 54.000 0.041 0.000 0.827 188 D CB -0.482 40.340 40.800 0.037 0.000 0.966 188 D HN 0.285 nan 8.370 nan 0.000 0.456 189 A N 0.144 122.988 122.820 0.039 0.000 1.933 189 A HA -0.101 4.217 4.320 -0.003 0.000 0.218 189 A C 2.157 179.759 177.584 0.029 0.000 1.175 189 A CA 0.971 53.028 52.037 0.034 0.000 0.628 189 A CB -0.599 18.424 19.000 0.038 0.000 0.814 189 A HN 0.257 nan 8.150 nan 0.000 0.444 190 L N -1.442 119.797 121.223 0.027 0.000 2.558 190 L HA 0.218 4.557 4.340 -0.003 0.000 0.225 190 L C 1.622 178.524 176.870 0.053 0.000 1.128 190 L CA 0.494 55.346 54.840 0.020 0.000 0.868 190 L CB -0.083 41.968 42.059 -0.013 0.000 1.006 190 L HN 0.557 nan 8.230 nan 0.000 0.454 191 G N 0.534 109.367 108.800 0.056 0.000 2.160 191 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.251 191 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.251 191 G C 0.687 175.639 174.900 0.086 0.000 1.008 191 G CA 0.518 45.660 45.100 0.069 0.000 0.724 191 G HN 0.353 nan 8.290 nan 0.000 0.514 192 V N -3.435 116.524 119.914 0.075 0.000 3.548 192 V HA 0.705 4.824 4.120 -0.003 0.000 0.279 192 V C 1.374 177.508 176.094 0.066 0.000 1.446 192 V CA 0.795 63.145 62.300 0.082 0.000 1.023 192 V CB 0.186 32.054 31.823 0.076 0.000 0.820 192 V HN 2.288 nan 8.190 nan 0.000 0.438 193 G N -0.532 108.304 108.800 0.060 0.000 2.755 193 G HA2 0.428 4.387 3.960 -0.003 0.000 0.686 193 G HA3 0.428 4.387 3.960 -0.003 0.000 0.686 193 G C -0.073 174.873 174.900 0.078 0.000 1.427 193 G CA -0.048 45.093 45.100 0.068 0.000 0.873 193 G HN 1.890 nan 8.290 nan 0.000 0.580 194 G N 1.184 110.043 108.800 0.098 0.000 2.698 194 G HA2 0.987 4.945 3.960 -0.003 0.000 0.293 194 G HA3 0.987 4.945 3.960 -0.003 0.000 0.293 194 G C -0.927 174.073 174.900 0.166 0.000 1.437 194 G CA 0.338 45.494 45.100 0.094 0.000 0.852 194 G HN 2.222 nan 8.290 nan 0.000 0.499 195 H N -1.515 117.572 119.070 0.028 0.000 3.037 195 H HA 0.608 5.162 4.556 -0.003 0.000 0.355 195 H C -1.517 173.825 175.328 0.024 0.000 1.263 195 H CA -0.831 55.231 56.048 0.023 0.000 1.129 195 H CB 1.268 31.040 29.762 0.017 0.000 1.861 195 H HN 0.423 nan 8.280 nan 0.000 0.546 196 V N 2.210 122.161 119.914 0.062 0.000 2.530 196 V HA 0.113 4.231 4.120 -0.003 0.000 0.282 196 V C 1.458 177.567 176.094 0.025 0.000 1.048 196 V CA 0.598 62.899 62.300 0.002 0.000 0.997 196 V CB 1.087 32.923 31.823 0.022 0.000 0.987 196 V HN 1.015 nan 8.190 nan 0.000 0.477 197 T N 0.621 115.153 114.554 -0.036 0.000 3.001 197 T HA 0.578 4.926 4.350 -0.003 0.000 0.251 197 T C 0.334 175.048 174.700 0.023 0.000 1.040 197 T CA 0.465 62.570 62.100 0.010 0.000 0.985 197 T CB 0.514 69.362 68.868 -0.034 0.000 1.011 197 T HN 1.006 nan 8.240 nan 0.000 0.509 198 A N 0.765 123.597 122.820 0.019 0.000 2.540 198 A HA 0.738 5.056 4.320 -0.003 0.000 0.297 198 A C -2.077 175.532 177.584 0.041 0.000 1.056 198 A CA -0.766 51.289 52.037 0.030 0.000 0.700 198 A CB 1.662 20.678 19.000 0.027 0.000 1.280 198 A HN 0.333 nan 8.150 nan 0.000 0.398 199 L N 1.408 122.665 121.223 0.056 0.000 2.470 199 L HA 0.818 5.156 4.340 -0.003 0.000 0.268 199 L C -0.545 176.401 176.870 0.126 0.000 0.964 199 L CA -0.124 54.772 54.840 0.092 0.000 0.839 199 L CB 1.845 43.940 42.059 0.061 0.000 1.276 199 L HN 0.813 nan 8.230 nan 0.000 0.403 200 R N 3.541 124.142 120.500 0.169 0.000 2.502 200 R HA 0.504 4.842 4.340 -0.003 0.000 0.298 200 R C -1.023 175.323 176.300 0.077 0.000 1.018 200 R CA -0.698 55.466 56.100 0.106 0.000 0.899 200 R CB 1.219 31.554 30.300 0.059 0.000 1.181 200 R HN 0.707 nan 8.270 nan 0.000 0.444 201 R N 2.201 122.669 120.500 -0.053 0.000 2.296 201 R HA 0.093 4.431 4.340 -0.003 0.000 0.323 201 R C 0.566 176.735 176.300 -0.218 0.000 1.067 201 R CA 0.421 56.286 56.100 -0.391 0.000 0.946 201 R CB 0.770 30.758 30.300 -0.520 0.000 0.991 201 R HN 0.801 nan 8.270 nan 0.000 0.448 202 T N 1.160 115.592 114.554 -0.202 0.000 3.037 202 T HA 0.155 4.503 4.350 -0.003 0.000 0.251 202 T C 0.692 175.339 174.700 -0.088 0.000 1.079 202 T CA -0.113 61.929 62.100 -0.097 0.000 1.067 202 T CB 0.145 68.985 68.868 -0.047 0.000 0.948 202 T HN 0.510 nan 8.240 nan 0.000 0.496 203 R N 0.184 120.602 120.500 -0.138 0.000 2.566 203 R HA 0.566 4.904 4.340 -0.003 0.000 0.271 203 R C -2.489 173.754 176.300 -0.095 0.000 1.071 203 R CA -0.541 55.509 56.100 -0.083 0.000 0.915 203 R CB 2.342 32.604 30.300 -0.063 0.000 1.228 203 R HN 0.098 nan 8.270 nan 0.000 0.449 204 V N 4.841 124.747 119.914 -0.013 0.000 2.380 204 V HA 0.472 4.591 4.120 -0.003 0.000 0.286 204 V C 0.998 177.118 176.094 0.043 0.000 1.015 204 V CA 0.374 62.687 62.300 0.022 0.000 0.834 204 V CB 0.818 32.681 31.823 0.067 0.000 1.009 204 V HN 1.149 nan 8.190 nan 0.000 0.428 205 G N 5.878 114.667 108.800 -0.018 0.000 2.629 205 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.313 205 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.313 205 G C 0.911 175.695 174.900 -0.194 0.000 1.217 205 G CA 0.950 45.998 45.100 -0.088 0.000 0.994 205 G HN 0.650 nan 8.290 nan 0.000 0.549 206 R N -0.105 120.138 120.500 -0.429 0.000 2.307 206 R HA 0.206 4.544 4.340 -0.003 0.000 0.199 206 R C 0.140 176.087 176.300 -0.588 0.000 1.000 206 R CA 0.390 56.142 56.100 -0.580 0.000 1.023 206 R CB -0.010 29.801 30.300 -0.814 0.000 0.908 206 R HN 0.230 nan 8.270 nan 0.000 0.473 207 F N 1.324 121.244 119.950 -0.051 0.000 2.361 207 F HA 0.301 4.826 4.527 -0.004 0.000 0.364 207 F C 0.559 176.329 175.800 -0.050 0.000 1.120 207 F CA -0.820 57.152 58.000 -0.047 0.000 1.102 207 F CB 0.870 39.843 39.000 -0.044 0.000 1.183 207 F HN -0.201 nan 8.300 nan 0.000 0.476 208 E N 2.378 122.646 120.200 0.113 0.000 2.285 208 E HA 0.375 4.723 4.350 -0.003 0.000 0.254 208 E C 0.804 177.432 176.600 0.046 0.000 1.011 208 E CA -0.883 55.544 56.400 0.045 0.000 0.873 208 E CB 1.718 31.425 29.700 0.010 0.000 1.229 208 E HN 0.538 nan 8.360 nan 0.000 0.422 209 L N 1.138 122.370 121.223 0.016 0.000 2.265 209 L HA -0.187 4.151 4.340 -0.003 0.000 0.215 209 L C 1.840 178.720 176.870 0.016 0.000 1.117 209 L CA 0.911 55.757 54.840 0.010 0.000 0.782 209 L CB -0.477 41.581 42.059 -0.002 0.000 0.914 209 L HN 0.574 nan 8.230 nan 0.000 0.441 210 D N -0.597 119.815 120.400 0.020 0.000 2.310 210 D HA -0.231 4.408 4.640 -0.003 0.000 0.212 210 D C 1.636 177.954 176.300 0.029 0.000 0.965 210 D CA 1.053 55.065 54.000 0.020 0.000 0.879 210 D CB -0.151 40.659 40.800 0.017 0.000 0.921 210 D HN 0.399 nan 8.370 nan 0.000 0.510 211 Q N -0.267 119.560 119.800 0.046 0.000 2.282 211 Q HA 0.385 4.724 4.340 -0.003 0.000 0.206 211 Q C 0.318 176.333 176.000 0.026 0.000 0.878 211 Q CA 0.114 55.949 55.803 0.053 0.000 0.944 211 Q CB 0.933 29.740 28.738 0.114 0.000 1.100 211 Q HN 0.292 nan 8.270 nan 0.000 0.509 212 A N 1.388 124.218 122.820 0.018 0.000 2.331 212 A HA 0.569 4.887 4.320 -0.003 0.000 0.283 212 A C -0.443 177.142 177.584 0.002 0.000 1.142 212 A CA -0.446 51.592 52.037 0.000 0.000 0.812 212 A CB 0.407 19.406 19.000 -0.002 0.000 1.074 212 A HN 0.169 nan 8.150 nan 0.000 0.497 213 R N 1.397 121.897 120.500 0.000 0.000 2.778 213 R HA 0.575 4.913 4.340 -0.003 0.000 0.277 213 R C 0.239 176.540 176.300 0.002 0.000 0.977 213 R CA -0.351 55.751 56.100 0.004 0.000 0.950 213 R CB 1.610 31.916 30.300 0.009 0.000 1.165 213 R HN 0.803 nan 8.270 nan 0.000 0.474 214 S N 1.122 116.821 115.700 -0.000 0.000 2.593 214 S HA 0.135 4.603 4.470 -0.003 0.000 0.269 214 S C 1.114 175.712 174.600 -0.003 0.000 1.334 214 S CA -0.674 57.525 58.200 -0.002 0.000 1.015 214 S CB 0.508 63.706 63.200 -0.004 0.000 0.912 214 S HN 0.621 nan 8.310 nan 0.000 0.541 215 L N 0.937 122.158 121.223 -0.004 0.000 2.141 215 L HA -0.087 4.251 4.340 -0.003 0.000 0.209 215 L C 2.653 179.510 176.870 -0.021 0.000 1.094 215 L CA 1.728 56.564 54.840 -0.007 0.000 0.763 215 L CB -0.623 41.433 42.059 -0.005 0.000 0.908 215 L HN 0.937 nan 8.230 nan 0.000 0.437 216 D N -0.583 119.806 120.400 -0.019 0.000 2.149 216 D HA -0.255 4.383 4.640 -0.003 0.000 0.201 216 D C 1.536 177.818 176.300 -0.029 0.000 0.972 216 D CA 1.073 55.059 54.000 -0.024 0.000 0.835 216 D CB -0.213 40.576 40.800 -0.018 0.000 0.966 216 D HN 0.297 nan 8.370 nan 0.000 0.476 217 D N 0.281 120.667 120.400 -0.022 0.000 2.117 217 D HA -0.136 4.502 4.640 -0.003 0.000 0.197 217 D C 2.263 178.543 176.300 -0.033 0.000 0.987 217 D CA 0.473 54.460 54.000 -0.022 0.000 0.829 217 D CB 0.046 40.839 40.800 -0.012 0.000 0.961 217 D HN 0.180 nan 8.370 nan 0.000 0.460 218 L N 0.821 122.022 121.223 -0.036 0.000 2.109 218 L HA -0.012 4.327 4.340 -0.003 0.000 0.207 218 L C 2.292 179.087 176.870 -0.126 0.000 1.086 218 L CA 1.528 56.331 54.840 -0.063 0.000 0.760 218 L CB -0.685 41.357 42.059 -0.028 0.000 0.910 218 L HN -0.054 nan 8.230 nan 0.000 0.437 219 A N -1.169 121.590 122.820 -0.101 0.000 1.969 219 A HA -0.214 4.104 4.320 -0.003 0.000 0.218 219 A C 2.249 179.773 177.584 -0.099 0.000 1.169 219 A CA 1.548 53.516 52.037 -0.114 0.000 0.635 219 A CB -0.497 18.456 19.000 -0.078 0.000 0.810 219 A HN 0.504 nan 8.150 nan 0.000 0.445 220 E N 0.238 120.394 120.200 -0.072 0.000 2.031 220 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 220 E C 0.707 177.268 176.600 -0.065 0.000 0.994 220 E CA 1.180 57.546 56.400 -0.057 0.000 0.800 220 E CB 0.022 29.698 29.700 -0.040 0.000 0.752 220 E HN 0.637 nan 8.360 nan 0.000 0.447 221 R N 0.477 120.935 120.500 -0.070 0.000 2.487 221 R HA 0.378 4.716 4.340 -0.003 0.000 0.288 221 R C -2.847 173.394 176.300 -0.099 0.000 1.394 221 R CA -2.055 54.004 56.100 -0.069 0.000 1.155 221 R CB 1.042 31.319 30.300 -0.039 0.000 1.156 221 R HN -0.094 nan 8.270 nan 0.000 0.553 222 P HA 0.147 nan 4.420 nan 0.000 0.265 222 P C -0.989 176.239 177.300 -0.119 0.000 1.222 222 P CA 0.202 63.117 63.100 -0.309 0.000 0.767 222 P CB 1.169 32.599 31.700 -0.449 0.000 0.801 223 A N 3.686 126.521 122.820 0.026 0.000 2.574 223 A HA 0.581 4.899 4.320 -0.003 0.000 0.297 223 A C -0.972 176.787 177.584 0.291 0.000 1.062 223 A CA -0.746 51.391 52.037 0.167 0.000 0.686 223 A CB 0.870 19.914 19.000 0.072 0.000 1.285 223 A HN 0.371 nan 8.150 nan 0.000 0.403 224 L N 1.244 122.594 121.223 0.212 0.000 2.436 224 L HA 0.273 4.611 4.340 -0.003 0.000 0.265 224 L C 1.520 178.414 176.870 0.040 0.000 1.168 224 L CA -0.437 54.451 54.840 0.080 0.000 0.815 224 L CB 1.042 43.098 42.059 -0.005 0.000 1.109 224 L HN 0.862 nan 8.230 nan 0.000 0.462 225 S N 1.776 117.469 115.700 -0.012 0.000 2.345 225 S HA 0.119 4.587 4.470 -0.003 0.000 0.220 225 S C 0.409 175.003 174.600 -0.010 0.000 1.031 225 S CA 0.846 59.033 58.200 -0.023 0.000 0.996 225 S CB -0.047 63.100 63.200 -0.088 0.000 0.882 225 S HN 0.353 nan 8.310 nan 0.000 0.445 226 L N 0.905 122.109 121.223 -0.033 0.000 2.422 226 L HA 0.408 4.746 4.340 -0.003 0.000 0.264 226 L C 0.010 176.870 176.870 -0.017 0.000 0.984 226 L CA -0.764 54.075 54.840 -0.003 0.000 0.819 226 L CB 2.150 44.226 42.059 0.028 0.000 1.330 226 L HN 0.133 nan 8.230 nan 0.000 0.410 227 S N 1.106 116.807 115.700 0.002 0.000 2.589 227 S HA 0.116 4.584 4.470 -0.003 0.000 0.265 227 S C 0.877 175.480 174.600 0.004 0.000 1.342 227 S CA -0.473 57.726 58.200 -0.002 0.000 1.005 227 S CB 0.947 64.153 63.200 0.011 0.000 0.909 227 S HN 0.602 nan 8.310 nan 0.000 0.555 228 L N 1.006 122.230 121.223 0.001 0.000 2.042 228 L HA -0.061 4.278 4.340 -0.003 0.000 0.210 228 L C 1.854 178.750 176.870 0.044 0.000 1.076 228 L CA 2.079 56.929 54.840 0.017 0.000 0.749 228 L CB -1.302 40.762 42.059 0.008 0.000 0.893 228 L HN 0.788 nan 8.230 nan 0.000 0.432 229 D N -0.166 120.256 120.400 0.037 0.000 2.104 229 D HA -0.217 4.422 4.640 -0.003 0.000 0.194 229 D C 2.113 178.446 176.300 0.055 0.000 0.994 229 D CA 1.715 55.744 54.000 0.048 0.000 0.830 229 D CB -0.046 40.775 40.800 0.036 0.000 0.959 229 D HN 0.534 nan 8.370 nan 0.000 0.452 230 E N 0.366 120.592 120.200 0.044 0.000 2.077 230 E HA -0.125 4.224 4.350 -0.003 0.000 0.193 230 E C 2.099 178.731 176.600 0.054 0.000 0.989 230 E CA 1.019 57.446 56.400 0.044 0.000 0.800 230 E CB -0.058 29.665 29.700 0.038 0.000 0.746 230 E HN 0.204 nan 8.360 nan 0.000 0.452 231 A N 0.633 123.491 122.820 0.063 0.000 1.902 231 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 231 A C 2.404 180.017 177.584 0.048 0.000 1.181 231 A CA 1.248 53.334 52.037 0.082 0.000 0.623 231 A CB -0.792 18.259 19.000 0.086 0.000 0.818 231 A HN 0.369 nan 8.150 nan 0.000 0.443 232 C N -0.832 118.537 119.300 0.115 0.000 2.446 232 C HA 0.011 4.469 4.460 -0.003 0.000 0.277 232 C C 2.596 177.694 174.990 0.181 0.000 1.275 232 C CA 0.880 60.047 59.018 0.247 0.000 1.727 232 C CB -1.465 26.454 27.740 0.297 0.000 2.010 232 C HN 0.614 nan 8.230 nan 0.000 0.486 233 L N 0.293 121.582 121.223 0.110 0.000 2.201 233 L HA -0.109 4.229 4.340 -0.003 0.000 0.212 233 L C 2.481 179.363 176.870 0.021 0.000 1.105 233 L CA 0.790 55.679 54.840 0.082 0.000 0.775 233 L CB -0.568 41.530 42.059 0.064 0.000 0.913 233 L HN 0.348 nan 8.230 nan 0.000 0.440 234 L N -0.511 120.700 121.223 -0.020 0.000 2.027 234 L HA -0.160 4.179 4.340 -0.003 0.000 0.206 234 L C 2.371 179.138 176.870 -0.171 0.000 1.074 234 L CA 1.781 56.577 54.840 -0.073 0.000 0.745 234 L CB -0.193 41.833 42.059 -0.055 0.000 0.898 234 L HN 0.134 nan 8.230 nan 0.000 0.433 235 M N -1.765 117.642 119.600 -0.322 0.000 2.236 235 M HA 0.051 4.529 4.480 -0.003 0.000 0.266 235 M C -0.176 175.765 176.300 -0.599 0.000 1.070 235 M CA 0.823 55.744 55.300 -0.632 0.000 1.137 235 M CB 0.101 32.030 32.600 -1.119 0.000 1.378 235 M HN 0.034 nan 8.290 nan 0.000 0.426 236 F N -0.711 119.257 119.950 0.030 0.000 2.594 236 F HA 0.652 5.177 4.527 -0.003 0.000 0.335 236 F C 0.592 176.427 175.800 0.058 0.000 1.058 236 F CA -2.031 55.999 58.000 0.050 0.000 0.981 236 F CB 0.284 39.325 39.000 0.069 0.000 1.289 236 F HN -0.142 nan 8.300 nan 0.000 0.490 237 A N 1.259 124.258 122.820 0.298 0.000 2.429 237 A HA 0.501 4.819 4.320 -0.003 0.000 0.242 237 A C -0.044 177.663 177.584 0.205 0.000 1.088 237 A CA -0.219 51.925 52.037 0.178 0.000 0.784 237 A CB 0.246 19.317 19.000 0.118 0.000 1.038 237 A HN 0.819 nan 8.150 nan 0.000 0.501 238 R N 0.119 120.682 120.500 0.104 0.000 2.686 238 R HA 0.587 4.925 4.340 -0.003 0.000 0.283 238 R C -0.908 175.409 176.300 0.029 0.000 0.978 238 R CA -0.607 55.559 56.100 0.110 0.000 0.897 238 R CB 1.301 31.651 30.300 0.083 0.000 1.192 238 R HN 0.851 nan 8.270 nan 0.000 0.457 239 R N 3.160 123.710 120.500 0.083 0.000 2.502 239 R HA 0.234 4.572 4.340 -0.003 0.000 0.300 239 R C -1.388 174.952 176.300 0.066 0.000 0.984 239 R CA -0.643 55.470 56.100 0.022 0.000 0.882 239 R CB 1.321 31.613 30.300 -0.013 0.000 1.180 239 R HN 0.614 nan 8.270 nan 0.000 0.444 240 D N 5.315 125.734 120.400 0.032 0.000 2.312 240 D HA 0.218 4.856 4.640 -0.003 0.000 0.252 240 D C 0.035 176.355 176.300 0.033 0.000 1.150 240 D CA 0.068 54.088 54.000 0.034 0.000 0.870 240 D CB 1.315 42.127 40.800 0.020 0.000 1.153 240 D HN 0.371 nan 8.370 nan 0.000 0.457 241 L N 1.586 122.832 121.223 0.038 0.000 2.334 241 L HA 0.359 4.698 4.340 -0.003 0.000 0.275 241 L C 1.121 178.005 176.870 0.023 0.000 1.036 241 L CA -0.884 53.977 54.840 0.034 0.000 0.807 241 L CB 1.409 43.492 42.059 0.040 0.000 1.231 241 L HN 0.306 nan 8.230 nan 0.000 0.438 242 T N -1.161 113.404 114.554 0.018 0.000 2.766 242 T HA 0.224 4.572 4.350 -0.003 0.000 0.295 242 T C 1.292 176.000 174.700 0.013 0.000 1.024 242 T CA -0.094 62.014 62.100 0.013 0.000 1.018 242 T CB 1.196 70.071 68.868 0.011 0.000 1.002 242 T HN 0.675 nan 8.240 nan 0.000 0.532 243 A N 0.705 123.531 122.820 0.010 0.000 1.948 243 A HA 0.040 4.358 4.320 -0.003 0.000 0.220 243 A C 2.565 180.153 177.584 0.008 0.000 1.177 243 A CA 1.942 53.984 52.037 0.009 0.000 0.636 243 A CB -1.498 17.506 19.000 0.007 0.000 0.815 243 A HN 1.097 nan 8.150 nan 0.000 0.449 244 A N -0.299 122.526 122.820 0.008 0.000 1.873 244 A HA -0.126 4.192 4.320 -0.003 0.000 0.215 244 A C 1.918 179.507 177.584 0.009 0.000 1.186 244 A CA 1.513 53.555 52.037 0.007 0.000 0.616 244 A CB -0.490 18.514 19.000 0.007 0.000 0.823 244 A HN 0.627 nan 8.150 nan 0.000 0.442 245 E N -0.123 120.084 120.200 0.012 0.000 2.106 245 E HA -0.076 4.272 4.350 -0.003 0.000 0.192 245 E C 2.240 178.849 176.600 0.015 0.000 0.984 245 E CA 0.872 57.282 56.400 0.016 0.000 0.806 245 E CB -0.272 29.442 29.700 0.024 0.000 0.750 245 E HN 0.608 nan 8.360 nan 0.000 0.458 246 A N 1.462 124.290 122.820 0.014 0.000 1.930 246 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 246 A C 2.347 179.934 177.584 0.005 0.000 1.175 246 A CA 1.745 53.789 52.037 0.012 0.000 0.627 246 A CB -0.504 18.504 19.000 0.013 0.000 0.815 246 A HN 0.315 nan 8.150 nan 0.000 0.443 247 S N 0.269 115.971 115.700 0.004 0.000 2.368 247 S HA 0.068 4.536 4.470 -0.003 0.000 0.224 247 S C 2.096 176.695 174.600 -0.001 0.000 1.029 247 S CA 1.127 59.328 58.200 0.001 0.000 0.988 247 S CB -0.659 62.542 63.200 0.002 0.000 0.838 247 S HN 0.826 nan 8.310 nan 0.000 0.462 248 A N 1.932 124.752 122.820 -0.000 0.000 1.969 248 A HA 0.401 4.719 4.320 -0.003 0.000 0.218 248 A C 2.447 180.027 177.584 -0.008 0.000 1.169 248 A CA 1.452 53.488 52.037 -0.003 0.000 0.635 248 A CB -1.250 17.751 19.000 0.001 0.000 0.810 248 A HN 0.765 nan 8.150 nan 0.000 0.445 249 A N -0.171 122.645 122.820 -0.007 0.000 1.929 249 A HA 0.259 4.577 4.320 -0.003 0.000 0.216 249 A C 2.382 179.953 177.584 -0.022 0.000 1.176 249 A CA 1.633 53.659 52.037 -0.018 0.000 0.628 249 A CB -0.804 18.188 19.000 -0.014 0.000 0.816 249 A HN 1.006 nan 8.150 nan 0.000 0.444 250 A N -0.135 122.677 122.820 -0.014 0.000 2.121 250 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 250 A C 1.671 179.245 177.584 -0.015 0.000 1.154 250 A CA 1.326 53.355 52.037 -0.014 0.000 0.679 250 A CB -0.393 18.602 19.000 -0.008 0.000 0.795 250 A HN 0.566 nan 8.150 nan 0.000 0.458 251 N N -1.076 117.615 118.700 -0.015 0.000 2.299 251 N HA 0.120 4.858 4.740 -0.003 0.000 0.187 251 N C 1.046 176.544 175.510 -0.020 0.000 1.099 251 N CA 0.877 53.918 53.050 -0.015 0.000 0.867 251 N CB 0.529 39.009 38.487 -0.011 0.000 0.974 251 N HN 0.569 nan 8.380 nan 0.000 0.477 252 G N 1.750 110.535 108.800 -0.025 0.000 2.147 252 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.244 252 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.244 252 G C 0.015 174.899 174.900 -0.028 0.000 1.005 252 G CA -0.058 45.022 45.100 -0.032 0.000 0.713 252 G HN 0.290 nan 8.290 nan 0.000 0.515 253 R N 0.581 121.068 120.500 -0.021 0.000 2.459 253 R HA 0.560 4.899 4.340 -0.003 0.000 0.281 253 R C 1.111 177.402 176.300 -0.014 0.000 1.050 253 R CA 0.210 56.301 56.100 -0.015 0.000 1.055 253 R CB 0.890 31.184 30.300 -0.010 0.000 1.045 253 R HN 0.454 nan 8.270 nan 0.000 0.495 254 S N 2.458 118.152 115.700 -0.011 0.000 2.585 254 S HA 0.374 4.842 4.470 -0.003 0.000 0.273 254 S C 0.125 174.727 174.600 0.004 0.000 1.339 254 S CA -0.691 57.505 58.200 -0.006 0.000 1.028 254 S CB 0.518 63.715 63.200 -0.004 0.000 0.906 254 S HN 0.385 nan 8.310 nan 0.000 0.528 255 L N 0.322 121.554 121.223 0.014 0.000 2.279 255 L HA 0.617 4.956 4.340 -0.003 0.000 0.262 255 L C -2.742 174.147 176.870 0.031 0.000 1.019 255 L CA -3.218 51.637 54.840 0.025 0.000 0.823 255 L CB 1.165 43.247 42.059 0.040 0.000 1.358 255 L HN 0.354 nan 8.230 nan 0.000 0.432 256 P HA 0.079 nan 4.420 nan 0.000 0.267 256 P C -0.803 176.520 177.300 0.040 0.000 1.205 256 P CA -0.045 63.071 63.100 0.026 0.000 0.765 256 P CB 0.633 32.343 31.700 0.017 0.000 0.828 257 A N 3.203 126.046 122.820 0.038 0.000 2.371 257 A HA 0.360 4.679 4.320 -0.003 0.000 0.257 257 A C 0.947 178.539 177.584 0.013 0.000 1.089 257 A CA -0.185 51.881 52.037 0.048 0.000 0.794 257 A CB 0.061 19.090 19.000 0.049 0.000 1.029 257 A HN 0.499 nan 8.150 nan 0.000 0.488 258 V N -0.516 119.388 119.914 -0.015 0.000 3.276 258 V HA 0.572 4.691 4.120 -0.003 0.000 0.319 258 V C 0.950 177.007 176.094 -0.062 0.000 1.427 258 V CA 0.445 62.715 62.300 -0.050 0.000 1.102 258 V CB -0.578 31.195 31.823 -0.084 0.000 1.020 258 V HN 2.361 nan 8.190 nan 0.000 0.456 259 G N 1.298 110.073 108.800 -0.041 0.000 2.137 259 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.237 259 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.237 259 G C -0.064 174.805 174.900 -0.051 0.000 1.002 259 G CA 0.247 45.328 45.100 -0.031 0.000 0.702 259 G HN 0.628 nan 8.290 nan 0.000 0.515 260 I N 0.744 121.255 120.570 -0.099 0.000 2.634 260 I HA 0.206 4.374 4.170 -0.003 0.000 0.284 260 I C 0.414 176.536 176.117 0.009 0.000 1.124 260 I CA -0.210 61.018 61.300 -0.120 0.000 1.417 260 I CB 0.710 38.471 38.000 -0.400 0.000 1.396 260 I HN 0.079 nan 8.210 nan 0.000 0.571 261 D N 5.081 125.494 120.400 0.022 0.000 2.317 261 D HA 0.504 5.142 4.640 -0.003 0.000 0.234 261 D C 0.222 176.577 176.300 0.091 0.000 1.112 261 D CA 0.703 54.733 54.000 0.050 0.000 0.840 261 D CB 0.836 41.654 40.800 0.031 0.000 1.078 261 D HN 0.802 nan 8.370 nan 0.000 0.486 262 G N 1.781 110.641 108.800 0.100 0.000 2.728 262 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.294 262 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.294 262 G C -0.541 174.436 174.900 0.130 0.000 1.342 262 G CA -0.445 44.720 45.100 0.108 0.000 0.866 262 G HN 0.586 nan 8.290 nan 0.000 0.534 263 V N 1.183 121.125 119.914 0.048 0.000 2.655 263 V HA 0.485 4.603 4.120 -0.003 0.000 0.300 263 V C 0.488 176.537 176.094 -0.075 0.000 1.044 263 V CA 1.207 63.420 62.300 -0.146 0.000 1.095 263 V CB -0.078 31.517 31.823 -0.380 0.000 0.952 263 V HN 1.313 nan 8.190 nan 0.000 0.485 264 Y N 2.232 122.408 120.300 -0.208 0.000 2.576 264 Y HA 0.859 5.408 4.550 -0.001 0.000 0.346 264 Y C -0.145 175.683 175.900 -0.121 0.000 1.018 264 Y CA -1.646 56.400 58.100 -0.091 0.000 1.050 264 Y CB 1.510 39.965 38.460 -0.008 0.000 1.280 264 Y HN 0.645 nan 8.280 nan 0.000 0.474 265 A N 1.855 124.796 122.820 0.200 0.000 2.309 265 A HA 0.727 5.045 4.320 -0.003 0.000 0.290 265 A C -0.254 177.444 177.584 0.189 0.000 1.206 265 A CA -0.174 51.939 52.037 0.127 0.000 0.850 265 A CB -0.654 18.463 19.000 0.195 0.000 1.118 265 A HN 1.262 nan 8.150 nan 0.000 0.523 266 A N 2.549 125.421 122.820 0.087 0.000 2.260 266 A HA 0.547 4.865 4.320 -0.003 0.000 0.312 266 A C -0.110 177.516 177.584 0.069 0.000 1.321 266 A CA -0.327 51.780 52.037 0.118 0.000 0.928 266 A CB -0.220 18.819 19.000 0.064 0.000 1.158 266 A HN 0.856 nan 8.150 nan 0.000 0.542 267 C N 2.584 121.929 119.300 0.076 0.000 2.435 267 C HA 0.661 5.119 4.460 -0.003 0.000 0.333 267 C C 0.391 175.405 174.990 0.040 0.000 1.202 267 C CA -0.669 58.380 59.018 0.053 0.000 1.830 267 C CB 1.240 29.013 27.740 0.055 0.000 2.326 267 C HN 0.970 nan 8.230 nan 0.000 0.507 268 D N 1.194 121.612 120.400 0.030 0.000 2.478 268 D HA 0.381 5.019 4.640 -0.003 0.000 0.269 268 D C 0.979 177.292 176.300 0.022 0.000 1.232 268 D CA -0.303 53.711 54.000 0.023 0.000 1.059 268 D CB 0.340 41.151 40.800 0.017 0.000 1.104 268 D HN 0.513 nan 8.370 nan 0.000 0.566 269 A N -0.474 122.356 122.820 0.017 0.000 2.076 269 A HA -0.156 4.162 4.320 -0.003 0.000 0.220 269 A C 1.220 178.813 177.584 0.015 0.000 1.160 269 A CA 1.497 53.543 52.037 0.015 0.000 0.653 269 A CB -0.575 18.432 19.000 0.012 0.000 0.801 269 A HN 0.522 nan 8.150 nan 0.000 0.455 270 D N -1.550 118.859 120.400 0.016 0.000 2.339 270 D HA 0.292 4.930 4.640 -0.003 0.000 0.217 270 D C 1.360 177.671 176.300 0.019 0.000 1.050 270 D CA 0.983 54.992 54.000 0.015 0.000 0.856 270 D CB 0.066 40.874 40.800 0.014 0.000 0.922 270 D HN 0.565 nan 8.370 nan 0.000 0.518 271 G N 1.197 110.010 108.800 0.022 0.000 2.179 271 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.260 271 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.260 271 G C 0.368 175.287 174.900 0.031 0.000 0.977 271 G CA -0.379 44.737 45.100 0.028 0.000 0.641 271 G HN 0.288 nan 8.290 nan 0.000 0.533 272 R N 0.127 120.643 120.500 0.026 0.000 2.442 272 R HA 0.381 4.719 4.340 -0.003 0.000 0.291 272 R C 0.326 176.644 176.300 0.030 0.000 1.069 272 R CA -0.299 55.816 56.100 0.026 0.000 1.022 272 R CB 1.259 31.570 30.300 0.019 0.000 0.976 272 R HN 0.092 nan 8.270 nan 0.000 0.443 273 V N 6.167 126.102 119.914 0.034 0.000 2.405 273 V HA 0.018 4.137 4.120 -0.003 0.000 0.264 273 V C 1.426 177.530 176.094 0.017 0.000 1.048 273 V CA 0.242 62.564 62.300 0.037 0.000 0.966 273 V CB 0.586 32.442 31.823 0.055 0.000 1.015 273 V HN 0.721 nan 8.190 nan 0.000 0.477 274 I N 3.669 124.245 120.570 0.010 0.000 2.400 274 I HA 0.245 4.414 4.170 -0.003 0.000 0.248 274 I C 1.138 177.241 176.117 -0.023 0.000 1.109 274 I CA 1.299 62.597 61.300 -0.004 0.000 1.425 274 I CB 0.085 38.085 38.000 -0.001 0.000 1.094 274 I HN 0.708 nan 8.210 nan 0.000 0.425 275 A N -0.009 122.788 122.820 -0.039 0.000 2.612 275 A HA 0.718 5.036 4.320 -0.003 0.000 0.293 275 A C -1.393 176.107 177.584 -0.139 0.000 1.075 275 A CA -0.559 51.429 52.037 -0.082 0.000 0.680 275 A CB 1.013 19.959 19.000 -0.089 0.000 1.279 275 A HN 0.024 nan 8.150 nan 0.000 0.411 276 L N 1.695 122.797 121.223 -0.200 0.000 2.282 276 L HA 0.629 4.967 4.340 -0.003 0.000 0.288 276 L C -0.671 175.957 176.870 -0.404 0.000 1.033 276 L CA -0.309 54.327 54.840 -0.341 0.000 0.807 276 L CB 1.021 42.847 42.059 -0.388 0.000 1.209 276 L HN 0.613 nan 8.230 nan 0.000 0.423 277 L N 3.199 124.034 121.223 -0.647 0.000 2.283 277 L HA 0.692 5.030 4.340 -0.003 0.000 0.259 277 L C -0.396 176.051 176.870 -0.705 0.000 1.027 277 L CA -0.956 53.480 54.840 -0.673 0.000 0.828 277 L CB 2.325 43.935 42.059 -0.748 0.000 1.380 277 L HN 0.534 nan 8.230 nan 0.000 0.425 278 R N 0.065 120.350 120.500 -0.358 0.000 2.621 278 R HA 0.346 4.684 4.340 -0.003 0.000 0.284 278 R C -1.723 174.605 176.300 0.045 0.000 0.998 278 R CA -0.952 55.083 56.100 -0.107 0.000 0.895 278 R CB 2.281 32.537 30.300 -0.074 0.000 1.195 278 R HN 0.507 nan 8.270 nan 0.000 0.450 279 D N 2.395 122.910 120.400 0.191 0.000 2.277 279 D HA 0.139 4.778 4.640 -0.003 0.000 0.249 279 D C -0.534 175.807 176.300 0.069 0.000 1.134 279 D CA 0.362 54.450 54.000 0.147 0.000 0.863 279 D CB 1.143 42.032 40.800 0.149 0.000 1.143 279 D HN 0.312 nan 8.370 nan 0.000 0.458 280 E N 1.612 121.838 120.200 0.043 0.000 2.518 280 E HA 0.458 4.806 4.350 -0.003 0.000 0.240 280 E C 0.744 177.356 176.600 0.020 0.000 0.996 280 E CA -0.746 55.668 56.400 0.024 0.000 0.768 280 E CB 1.345 31.052 29.700 0.012 0.000 1.329 280 E HN 0.622 nan 8.360 nan 0.000 0.408 281 G N 2.410 111.221 108.800 0.019 0.000 2.557 281 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.292 281 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.292 281 G C 0.883 175.792 174.900 0.016 0.000 1.162 281 G CA 0.336 45.445 45.100 0.014 0.000 0.964 281 G HN 0.433 nan 8.290 nan 0.000 0.541 282 S N 1.509 117.217 115.700 0.013 0.000 2.556 282 S HA 0.323 4.791 4.470 -0.003 0.000 0.216 282 S C 0.809 175.419 174.600 0.018 0.000 0.970 282 S CA 0.414 58.622 58.200 0.013 0.000 0.912 282 S CB 0.062 63.267 63.200 0.009 0.000 0.790 282 S HN 0.547 nan 8.310 nan 0.000 0.504 283 R N 1.704 122.217 120.500 0.020 0.000 2.807 283 R HA 0.431 4.769 4.340 -0.003 0.000 0.276 283 R C -0.038 176.281 176.300 0.031 0.000 0.979 283 R CA -0.418 55.695 56.100 0.022 0.000 0.928 283 R CB 0.793 31.100 30.300 0.012 0.000 1.191 283 R HN 0.255 nan 8.270 nan 0.000 0.471 284 T N -1.157 113.418 114.554 0.034 0.000 2.899 284 T HA 0.519 4.867 4.350 -0.003 0.000 0.284 284 T C 0.225 174.918 174.700 -0.011 0.000 1.004 284 T CA -0.782 61.335 62.100 0.029 0.000 1.043 284 T CB 1.790 70.683 68.868 0.042 0.000 1.013 284 T HN 0.510 nan 8.240 nan 0.000 0.518 285 R N 1.093 121.568 120.500 -0.041 0.000 2.628 285 R HA 0.458 4.796 4.340 -0.003 0.000 0.288 285 R C -0.869 175.370 176.300 -0.100 0.000 0.980 285 R CA -0.555 55.511 56.100 -0.056 0.000 0.891 285 R CB 2.045 32.319 30.300 -0.043 0.000 1.188 285 R HN 0.705 nan 8.270 nan 0.000 0.450 286 S N 2.120 117.765 115.700 -0.091 0.000 2.505 286 S HA 0.153 4.621 4.470 -0.003 0.000 0.276 286 S C 0.910 175.439 174.600 -0.117 0.000 1.274 286 S CA -0.560 57.572 58.200 -0.115 0.000 1.053 286 S CB 1.088 64.237 63.200 -0.085 0.000 0.919 286 S HN 0.470 nan 8.310 nan 0.000 0.490 287 V N 4.162 123.981 119.914 -0.158 0.000 2.575 287 V HA 0.430 4.548 4.120 -0.003 0.000 0.242 287 V C 0.797 176.820 176.094 -0.118 0.000 1.045 287 V CA 1.183 63.396 62.300 -0.145 0.000 1.065 287 V CB -0.224 31.477 31.823 -0.204 0.000 0.717 287 V HN 0.954 nan 8.190 nan 0.000 0.467 288 A N -0.686 122.057 122.820 -0.129 0.000 2.555 288 A HA 0.650 4.968 4.320 -0.003 0.000 0.297 288 A C -1.338 176.194 177.584 -0.088 0.000 1.060 288 A CA -0.326 51.655 52.037 -0.093 0.000 0.710 288 A CB 1.628 20.578 19.000 -0.083 0.000 1.282 288 A HN -0.068 nan 8.150 nan 0.000 0.399 289 V N 4.030 123.906 119.914 -0.063 0.000 2.364 289 V HA 0.253 4.371 4.120 -0.003 0.000 0.272 289 V C 0.875 176.947 176.094 -0.038 0.000 1.036 289 V CA -0.039 62.230 62.300 -0.051 0.000 0.880 289 V CB 0.985 32.783 31.823 -0.041 0.000 0.991 289 V HN 0.870 nan 8.190 nan 0.000 0.460 290 L N 4.319 125.523 121.223 -0.032 0.000 2.408 290 L HA 0.310 4.648 4.340 -0.003 0.000 0.215 290 L C 1.024 177.886 176.870 -0.013 0.000 1.081 290 L CA 0.559 55.387 54.840 -0.019 0.000 0.840 290 L CB 0.092 42.145 42.059 -0.010 0.000 1.002 290 L HN 0.511 nan 8.230 nan 0.000 0.468 291 R N 1.176 121.669 120.500 -0.013 0.000 2.564 291 R HA 0.294 4.633 4.340 -0.003 0.000 0.282 291 R C -2.354 173.939 176.300 -0.010 0.000 1.573 291 R CA -1.359 54.736 56.100 -0.008 0.000 1.588 291 R CB 0.899 31.197 30.300 -0.003 0.000 1.154 291 R HN 0.019 nan 8.270 nan 0.000 0.606 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 292 P CB 0.000 31.692 31.700 -0.014 0.000 0.726