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 3hf9_1_G DATA FIRST_RESID 2 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.728 174.700 0.046 0.000 1.109 2 T CA 0.000 62.128 62.100 0.047 0.000 1.349 2 T CB 0.000 68.906 68.868 0.063 0.000 0.612 3 I N 2.254 122.854 120.570 0.051 0.000 2.530 3 I HA 0.769 4.939 4.170 -0.001 0.000 0.297 3 I C -0.329 175.830 176.117 0.070 0.000 1.011 3 I CA -1.036 60.298 61.300 0.057 0.000 1.107 3 I CB 1.807 39.842 38.000 0.057 0.000 1.285 3 I HN 0.426 nan 8.210 nan 0.000 0.436 4 V N 3.895 123.856 119.914 0.077 0.000 2.789 4 V HA 0.899 5.019 4.120 -0.001 0.000 0.311 4 V C -0.575 175.580 176.094 0.101 0.000 1.073 4 V CA -0.461 61.892 62.300 0.087 0.000 0.921 4 V CB 2.228 34.099 31.823 0.080 0.000 1.009 4 V HN 0.955 nan 8.190 nan 0.000 0.426 5 A N 5.199 128.088 122.820 0.115 0.000 2.488 5 A HA 0.951 5.271 4.320 -0.001 0.000 0.298 5 A C -1.583 176.088 177.584 0.146 0.000 1.044 5 A CA -0.473 51.642 52.037 0.131 0.000 0.693 5 A CB 1.694 20.771 19.000 0.129 0.000 1.272 5 A HN 1.403 nan 8.150 nan 0.000 0.402 6 L N -1.059 120.269 121.223 0.175 0.000 2.434 6 L HA 0.771 5.111 4.340 -0.001 0.000 0.260 6 L C -0.714 176.310 176.870 0.256 0.000 0.983 6 L CA -0.816 54.146 54.840 0.202 0.000 0.820 6 L CB 1.571 43.766 42.059 0.227 0.000 1.361 6 L HN 0.492 nan 8.230 nan 0.000 0.410 7 K N 1.858 122.407 120.400 0.249 0.000 2.205 7 K HA 0.536 4.855 4.320 -0.001 0.000 0.279 7 K C -1.203 175.598 176.600 0.335 0.000 1.027 7 K CA -0.381 56.027 56.287 0.203 0.000 0.932 7 K CB 0.927 33.501 32.500 0.124 0.000 1.032 7 K HN 0.711 nan 8.250 nan 0.000 0.466 8 Y N 0.064 120.471 120.300 0.178 0.000 2.686 8 Y HA 0.590 5.139 4.550 -0.001 0.000 0.330 8 Y C -2.771 173.187 175.900 0.098 0.000 1.082 8 Y CA -3.700 54.476 58.100 0.127 0.000 1.158 8 Y CB 0.056 38.576 38.460 0.099 0.000 1.333 8 Y HN 0.363 nan 8.280 nan 0.000 0.519 9 P HA 0.257 nan 4.420 nan 0.000 0.274 9 P C 0.480 177.823 177.300 0.071 0.000 1.291 9 P CA 1.338 64.495 63.100 0.095 0.000 0.815 9 P CB 0.626 32.403 31.700 0.128 0.000 0.897 10 G N 2.088 110.847 108.800 -0.068 0.000 2.184 10 G HA2 0.063 4.023 3.960 -0.001 0.000 0.206 10 G HA3 0.063 4.023 3.960 -0.001 0.000 0.206 10 G C 0.257 175.102 174.900 -0.091 0.000 0.995 10 G CA -0.287 44.824 45.100 0.019 0.000 0.651 10 G HN 0.920 nan 8.290 nan 0.000 0.511 11 G N -1.872 106.529 108.800 -0.664 0.000 2.490 11 G HA2 0.779 4.739 3.960 -0.001 0.000 0.308 11 G HA3 0.779 4.739 3.960 -0.001 0.000 0.308 11 G C -0.971 173.558 174.900 -0.618 0.000 1.286 11 G CA 0.619 45.364 45.100 -0.591 0.000 0.825 11 G HN 1.658 nan 8.290 nan 0.000 0.479 12 V N -2.621 117.221 119.914 -0.120 0.000 3.040 12 V HA 0.906 5.026 4.120 -0.001 0.000 0.312 12 V C -0.666 175.619 176.094 0.318 0.000 1.115 12 V CA -1.111 61.256 62.300 0.112 0.000 0.998 12 V CB 1.268 33.168 31.823 0.129 0.000 1.042 12 V HN 1.501 nan 8.190 nan 0.000 0.433 13 V N 4.016 124.126 119.914 0.325 0.000 2.735 13 V HA 0.814 4.934 4.120 -0.001 0.000 0.310 13 V C -0.664 175.539 176.094 0.181 0.000 1.061 13 V CA -0.577 61.873 62.300 0.250 0.000 0.913 13 V CB 1.797 33.753 31.823 0.221 0.000 1.005 13 V HN 1.170 nan 8.190 nan 0.000 0.428 14 M N 6.385 126.071 119.600 0.143 0.000 2.393 14 M HA 0.898 5.377 4.480 -0.001 0.000 0.299 14 M C -1.180 175.174 176.300 0.091 0.000 1.103 14 M CA -0.380 54.992 55.300 0.120 0.000 0.910 14 M CB 1.960 34.636 32.600 0.126 0.000 1.659 14 M HN 0.955 nan 8.290 nan 0.000 0.445 15 A N 2.710 125.578 122.820 0.080 0.000 2.515 15 A HA 0.950 5.269 4.320 -0.001 0.000 0.298 15 A C -0.962 176.655 177.584 0.055 0.000 1.059 15 A CA -0.404 51.671 52.037 0.062 0.000 0.698 15 A CB 1.941 20.982 19.000 0.068 0.000 1.289 15 A HN 1.025 nan 8.150 nan 0.000 0.404 16 G N 1.265 110.088 108.800 0.040 0.000 2.719 16 G HA2 0.551 4.511 3.960 -0.001 0.000 0.298 16 G HA3 0.551 4.511 3.960 -0.001 0.000 0.298 16 G C -0.948 173.968 174.900 0.027 0.000 1.411 16 G CA -0.253 44.867 45.100 0.032 0.000 0.991 16 G HN 0.931 nan 8.290 nan 0.000 0.509 17 D N 0.496 120.913 120.400 0.028 0.000 2.372 17 D HA 0.140 4.780 4.640 -0.001 0.000 0.243 17 D C 0.293 176.598 176.300 0.009 0.000 1.297 17 D CA -0.409 53.603 54.000 0.020 0.000 0.958 17 D CB 1.267 42.075 40.800 0.012 0.000 1.114 17 D HN 0.258 nan 8.370 nan 0.000 0.496 18 R N -0.844 119.656 120.500 0.000 0.000 2.476 18 R HA 0.145 4.485 4.340 -0.001 0.000 0.276 18 R C 0.652 176.948 176.300 -0.007 0.000 0.941 18 R CA -0.464 55.634 56.100 -0.003 0.000 1.088 18 R CB -0.085 30.213 30.300 -0.004 0.000 1.216 18 R HN 0.462 nan 8.270 nan 0.000 0.533 19 R N 1.571 122.065 120.500 -0.010 0.000 2.543 19 R HA 0.275 4.615 4.340 -0.001 0.000 0.268 19 R C -0.523 175.776 176.300 -0.003 0.000 1.067 19 R CA 0.077 56.169 56.100 -0.013 0.000 1.142 19 R CB 0.836 31.123 30.300 -0.021 0.000 1.110 19 R HN 0.070 nan 8.270 nan 0.000 0.549 20 S N 0.352 116.050 115.700 -0.003 0.000 2.543 20 S HA 0.433 4.902 4.470 -0.001 0.000 0.273 20 S C -1.059 173.540 174.600 -0.001 0.000 1.152 20 S CA -0.716 57.485 58.200 0.002 0.000 0.910 20 S CB 1.470 64.675 63.200 0.009 0.000 1.105 20 S HN 0.758 nan 8.310 nan 0.000 0.465 21 T N -0.058 114.496 114.554 -0.001 0.000 2.932 21 T HA 0.681 5.031 4.350 -0.001 0.000 0.289 21 T C -0.607 174.092 174.700 -0.001 0.000 1.039 21 T CA -0.708 61.391 62.100 -0.003 0.000 1.024 21 T CB 1.753 70.618 68.868 -0.005 0.000 1.090 21 T HN 0.734 nan 8.240 nan 0.000 0.496 22 Q N 0.701 120.500 119.800 -0.002 0.000 2.607 22 Q HA 0.505 4.845 4.340 -0.001 0.000 0.247 22 Q C 0.806 176.805 176.000 -0.002 0.000 1.033 22 Q CA 0.511 56.313 55.803 -0.001 0.000 0.769 22 Q CB -0.142 28.596 28.738 -0.000 0.000 1.169 22 Q HN 1.297 nan 8.270 nan 0.000 0.508 23 G N 2.920 111.719 108.800 -0.001 0.000 2.536 23 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.277 23 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.277 23 G C 0.594 175.492 174.900 -0.003 0.000 1.155 23 G CA 0.273 45.372 45.100 -0.002 0.000 0.960 23 G HN 0.561 nan 8.290 nan 0.000 0.544 24 N N 0.504 119.202 118.700 -0.005 0.000 2.395 24 N HA 0.178 4.918 4.740 -0.001 0.000 0.175 24 N C 1.328 176.832 175.510 -0.009 0.000 1.029 24 N CA 0.529 53.575 53.050 -0.007 0.000 0.897 24 N CB -0.107 38.376 38.487 -0.007 0.000 0.991 24 N HN 0.551 nan 8.380 nan 0.000 0.441 25 M N 0.854 120.449 119.600 -0.007 0.000 2.228 25 M HA 0.152 4.632 4.480 -0.001 0.000 0.351 25 M C 0.040 176.335 176.300 -0.009 0.000 1.233 25 M CA 0.204 55.500 55.300 -0.008 0.000 1.129 25 M CB 1.165 33.762 32.600 -0.006 0.000 1.604 25 M HN -0.119 nan 8.290 nan 0.000 0.457 26 I N 2.353 122.917 120.570 -0.011 0.000 2.379 26 I HA 0.032 4.201 4.170 -0.001 0.000 0.290 26 I C 0.901 177.013 176.117 -0.008 0.000 1.063 26 I CA 0.077 61.370 61.300 -0.012 0.000 1.351 26 I CB 0.885 38.874 38.000 -0.017 0.000 1.410 26 I HN 0.845 nan 8.210 nan 0.000 0.505 27 S N 3.475 119.172 115.700 -0.005 0.000 2.523 27 S HA 0.339 4.809 4.470 -0.001 0.000 0.217 27 S C 0.556 175.156 174.600 0.001 0.000 0.996 27 S CA -0.135 58.064 58.200 -0.001 0.000 0.921 27 S CB 0.632 63.833 63.200 0.002 0.000 0.829 27 S HN 0.709 nan 8.310 nan 0.000 0.495 28 G N 0.437 109.236 108.800 -0.001 0.000 2.759 28 G HA2 0.558 4.518 3.960 -0.001 0.000 0.297 28 G HA3 0.558 4.518 3.960 -0.001 0.000 0.297 28 G C -0.275 174.622 174.900 -0.005 0.000 1.434 28 G CA -0.946 44.155 45.100 0.002 0.000 0.980 28 G HN 0.110 nan 8.290 nan 0.000 0.531 29 R N 0.428 120.924 120.500 -0.006 0.000 2.476 29 R HA 0.160 4.499 4.340 -0.001 0.000 0.276 29 R C 0.197 176.490 176.300 -0.011 0.000 0.941 29 R CA 0.284 56.374 56.100 -0.016 0.000 1.088 29 R CB 1.030 31.315 30.300 -0.024 0.000 1.216 29 R HN 0.641 nan 8.270 nan 0.000 0.533 30 D N 0.174 120.575 120.400 0.002 0.000 2.469 30 D HA 0.035 4.674 4.640 -0.001 0.000 0.213 30 D C 0.409 176.719 176.300 0.018 0.000 1.135 30 D CA -0.135 53.873 54.000 0.012 0.000 0.834 30 D CB 0.325 41.137 40.800 0.019 0.000 1.009 30 D HN -0.205 nan 8.370 nan 0.000 0.507 31 V N 2.149 122.073 119.914 0.017 0.000 2.509 31 V HA -0.030 4.089 4.120 -0.001 0.000 0.297 31 V C 0.874 176.972 176.094 0.007 0.000 1.014 31 V CA 0.291 62.606 62.300 0.025 0.000 1.127 31 V CB -0.007 31.831 31.823 0.025 0.000 0.925 31 V HN 0.042 nan 8.190 nan 0.000 0.480 32 R N 4.713 125.215 120.500 0.003 0.000 2.254 32 R HA 0.346 4.686 4.340 -0.001 0.000 0.318 32 R C 0.417 176.653 176.300 -0.106 0.000 1.031 32 R CA -0.421 55.608 56.100 -0.118 0.000 0.905 32 R CB 1.273 31.422 30.300 -0.251 0.000 1.050 32 R HN 0.636 nan 8.270 nan 0.000 0.456 33 K N 0.895 121.221 120.400 -0.123 0.000 2.380 33 K HA 0.169 4.488 4.320 -0.001 0.000 0.198 33 K C -0.076 176.497 176.600 -0.045 0.000 1.070 33 K CA 0.189 56.463 56.287 -0.022 0.000 1.040 33 K CB 1.199 33.707 32.500 0.013 0.000 0.903 33 K HN 0.202 nan 8.250 nan 0.000 0.549 34 V N 1.954 121.751 119.914 -0.196 0.000 2.417 34 V HA 0.351 4.471 4.120 -0.001 0.000 0.291 34 V C -1.089 174.841 176.094 -0.272 0.000 1.024 34 V CA -0.705 61.532 62.300 -0.106 0.000 0.861 34 V CB 0.712 32.512 31.823 -0.039 0.000 0.985 34 V HN 0.054 nan 8.190 nan 0.000 0.436 35 Y N 3.484 123.842 120.300 0.096 0.000 2.576 35 Y HA 0.597 5.147 4.550 -0.001 0.000 0.346 35 Y C 0.113 176.072 175.900 0.099 0.000 1.018 35 Y CA -0.931 57.222 58.100 0.089 0.000 1.050 35 Y CB 2.156 40.670 38.460 0.091 0.000 1.280 35 Y HN 0.424 nan 8.280 nan 0.000 0.474 36 I N 2.201 122.927 120.570 0.260 0.000 2.291 36 I HA 0.069 4.239 4.170 -0.001 0.000 0.292 36 I C 0.976 177.188 176.117 0.159 0.000 1.064 36 I CA -0.058 61.346 61.300 0.174 0.000 1.269 36 I CB 1.110 39.175 38.000 0.110 0.000 1.418 36 I HN 0.862 nan 8.210 nan 0.000 0.485 37 T N 1.322 115.983 114.554 0.178 0.000 2.777 37 T HA -0.081 4.269 4.350 -0.001 0.000 0.266 37 T C 0.451 175.173 174.700 0.036 0.000 1.040 37 T CA 0.987 63.170 62.100 0.138 0.000 1.141 37 T CB -0.109 68.929 68.868 0.283 0.000 0.868 37 T HN 0.715 nan 8.240 nan 0.000 0.444 38 D N -0.618 119.815 120.400 0.055 0.000 2.825 38 D HA 0.210 4.850 4.640 -0.001 0.000 0.327 38 D C -0.151 176.164 176.300 0.026 0.000 1.277 38 D CA -0.640 53.374 54.000 0.024 0.000 0.950 38 D CB 0.446 41.249 40.800 0.006 0.000 1.438 38 D HN -0.206 nan 8.370 nan 0.000 0.526 39 D N -1.070 119.331 120.400 0.001 0.000 2.123 39 D HA -0.107 4.532 4.640 -0.001 0.000 0.196 39 D C 0.662 176.783 176.300 -0.299 0.000 0.992 39 D CA 1.499 55.411 54.000 -0.147 0.000 0.833 39 D CB -0.121 40.590 40.800 -0.149 0.000 0.954 39 D HN 0.397 nan 8.370 nan 0.000 0.455 40 Y N -0.645 119.715 120.300 0.100 0.000 2.531 40 Y HA 0.205 4.755 4.550 -0.001 0.000 0.249 40 Y C 0.393 176.413 175.900 0.200 0.000 1.168 40 Y CA -0.201 57.986 58.100 0.145 0.000 1.226 40 Y CB 0.626 39.192 38.460 0.178 0.000 1.177 40 Y HN -0.171 nan 8.280 nan 0.000 0.527 41 T N -1.730 112.986 114.554 0.269 0.000 2.896 41 T HA 0.910 5.260 4.350 -0.001 0.000 0.297 41 T C -0.716 174.126 174.700 0.236 0.000 1.108 41 T CA -0.884 61.392 62.100 0.293 0.000 1.004 41 T CB 2.265 71.333 68.868 0.334 0.000 1.159 41 T HN 0.032 nan 8.240 nan 0.000 0.499 42 A N 1.288 124.260 122.820 0.253 0.000 2.572 42 A HA 0.931 5.251 4.320 -0.001 0.000 0.295 42 A C -0.170 177.558 177.584 0.240 0.000 1.072 42 A CA -0.718 51.457 52.037 0.230 0.000 0.691 42 A CB 1.633 20.742 19.000 0.182 0.000 1.291 42 A HN 1.590 nan 8.150 nan 0.000 0.404 43 T N -0.944 113.758 114.554 0.247 0.000 2.876 43 T HA 0.778 5.127 4.350 -0.001 0.000 0.289 43 T C -0.011 174.813 174.700 0.206 0.000 1.014 43 T CA -0.017 62.220 62.100 0.228 0.000 0.986 43 T CB 1.679 70.707 68.868 0.266 0.000 1.021 43 T HN 1.731 nan 8.240 nan 0.000 0.458 44 G N 1.843 110.734 108.800 0.151 0.000 2.452 44 G HA2 0.671 4.630 3.960 -0.001 0.000 0.324 44 G HA3 0.671 4.630 3.960 -0.001 0.000 0.324 44 G C -1.369 173.571 174.900 0.066 0.000 1.214 44 G CA -0.862 44.306 45.100 0.112 0.000 0.947 44 G HN 0.737 nan 8.290 nan 0.000 0.478 45 I N 0.944 121.542 120.570 0.046 0.000 2.498 45 I HA 0.476 4.646 4.170 -0.001 0.000 0.290 45 I C 0.641 176.754 176.117 -0.006 0.000 1.032 45 I CA -0.854 60.426 61.300 -0.032 0.000 1.073 45 I CB 2.332 40.278 38.000 -0.092 0.000 1.251 45 I HN 0.567 nan 8.210 nan 0.000 0.426 46 A N 4.772 127.581 122.820 -0.018 0.000 3.118 46 A HA 0.726 5.045 4.320 -0.001 0.000 0.256 46 A C 0.544 178.123 177.584 -0.008 0.000 1.667 46 A CA 0.311 52.347 52.037 -0.001 0.000 1.338 46 A CB -1.213 17.790 19.000 0.005 0.000 1.127 46 A HN 0.873 nan 8.150 nan 0.000 0.634 47 G N -0.593 108.205 108.800 -0.003 0.000 3.058 47 G HA2 0.576 4.535 3.960 -0.001 0.000 0.282 47 G HA3 0.576 4.535 3.960 -0.001 0.000 0.282 47 G C 0.135 175.044 174.900 0.015 0.000 1.248 47 G CA 0.250 45.347 45.100 -0.005 0.000 0.822 47 G HN 0.682 nan 8.290 nan 0.000 0.579 48 T N -1.891 112.673 114.554 0.016 0.000 2.802 48 T HA 0.442 4.791 4.350 -0.001 0.000 0.305 48 T C 1.852 176.581 174.700 0.049 0.000 1.053 48 T CA 0.934 63.050 62.100 0.026 0.000 1.058 48 T CB 1.145 70.025 68.868 0.020 0.000 0.988 48 T HN 1.331 nan 8.240 nan 0.000 0.539 49 A N 1.764 124.617 122.820 0.055 0.000 1.917 49 A HA 0.092 4.412 4.320 -0.001 0.000 0.219 49 A C 2.701 180.345 177.584 0.100 0.000 1.182 49 A CA 2.199 54.288 52.037 0.087 0.000 0.633 49 A CB -1.600 17.446 19.000 0.076 0.000 0.819 49 A HN 1.311 nan 8.150 nan 0.000 0.448 50 A N -0.650 122.208 122.820 0.064 0.000 1.873 50 A HA 0.025 4.344 4.320 -0.001 0.000 0.215 50 A C 2.227 179.844 177.584 0.055 0.000 1.186 50 A CA 1.730 53.797 52.037 0.050 0.000 0.616 50 A CB -1.018 18.001 19.000 0.032 0.000 0.823 50 A HN 0.439 nan 8.150 nan 0.000 0.442 51 V N 0.091 120.037 119.914 0.052 0.000 2.332 51 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 51 V C 3.046 179.197 176.094 0.095 0.000 1.055 51 V CA 2.097 64.428 62.300 0.052 0.000 1.038 51 V CB -1.369 30.460 31.823 0.011 0.000 0.651 51 V HN 0.621 nan 8.190 nan 0.000 0.450 52 A N 0.096 122.987 122.820 0.119 0.000 1.902 52 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 52 A C 2.340 180.058 177.584 0.223 0.000 1.181 52 A CA 2.253 54.413 52.037 0.205 0.000 0.623 52 A CB -0.627 18.528 19.000 0.259 0.000 0.818 52 A HN 0.420 nan 8.150 nan 0.000 0.443 53 V N -0.566 119.406 119.914 0.096 0.000 2.255 53 V HA -0.159 3.961 4.120 -0.001 0.000 0.243 53 V C 2.350 178.370 176.094 -0.124 0.000 1.038 53 V CA 1.723 63.876 62.300 -0.244 0.000 1.008 53 V CB -1.112 30.580 31.823 -0.218 0.000 0.645 53 V HN 0.411 nan 8.190 nan 0.000 0.449 54 E N -0.016 120.174 120.200 -0.016 0.000 2.130 54 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 54 E C 1.930 178.555 176.600 0.040 0.000 0.998 54 E CA 1.759 58.160 56.400 0.002 0.000 0.806 54 E CB -0.422 29.295 29.700 0.029 0.000 0.738 54 E HN 0.691 nan 8.360 nan 0.000 0.459 55 F N 0.999 120.921 119.950 -0.046 0.000 2.074 55 F HA -0.124 4.403 4.527 -0.000 0.000 0.293 55 F C 2.325 178.122 175.800 -0.005 0.000 1.116 55 F CA 1.541 59.520 58.000 -0.034 0.000 1.212 55 F CB -0.333 38.640 39.000 -0.045 0.000 0.998 55 F HN 0.001 nan 8.300 nan 0.000 0.471 56 A N 0.699 123.588 122.820 0.115 0.000 1.892 56 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 56 A C 2.307 179.854 177.584 -0.060 0.000 1.188 56 A CA 2.119 54.184 52.037 0.047 0.000 0.631 56 A CB -1.067 17.988 19.000 0.091 0.000 0.822 56 A HN 0.503 nan 8.150 nan 0.000 0.447 57 R N -1.065 119.362 120.500 -0.121 0.000 2.096 57 R HA -0.183 4.157 4.340 -0.001 0.000 0.240 57 R C 2.075 178.311 176.300 -0.108 0.000 1.139 57 R CA 1.882 57.911 56.100 -0.118 0.000 0.952 57 R CB -0.458 29.769 30.300 -0.122 0.000 0.854 57 R HN 0.443 nan 8.270 nan 0.000 0.436 58 L N -0.045 121.098 121.223 -0.133 0.000 2.017 58 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 58 L C 1.999 178.785 176.870 -0.140 0.000 1.073 58 L CA 1.807 56.559 54.840 -0.147 0.000 0.745 58 L CB -1.043 40.906 42.059 -0.184 0.000 0.894 58 L HN 0.249 nan 8.230 nan 0.000 0.432 59 Y N 0.320 120.399 120.300 -0.368 0.000 2.145 59 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 59 Y C 2.428 178.226 175.900 -0.169 0.000 1.145 59 Y CA 1.622 59.528 58.100 -0.324 0.000 1.148 59 Y CB -0.807 37.408 38.460 -0.409 0.000 0.981 59 Y HN 0.252 nan 8.280 nan 0.000 0.507 60 A N -0.804 121.924 122.820 -0.154 0.000 1.940 60 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 60 A C 2.422 179.914 177.584 -0.154 0.000 1.176 60 A CA 1.995 53.924 52.037 -0.180 0.000 0.631 60 A CB -1.317 17.640 19.000 -0.072 0.000 0.814 60 A HN 0.326 nan 8.150 nan 0.000 0.446 61 V N 0.006 119.851 119.914 -0.116 0.000 2.295 61 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 61 V C 2.510 178.565 176.094 -0.065 0.000 1.049 61 V CA 2.183 64.436 62.300 -0.078 0.000 1.024 61 V CB -0.720 31.053 31.823 -0.084 0.000 0.648 61 V HN 0.593 nan 8.190 nan 0.000 0.447 62 E N -0.048 120.081 120.200 -0.117 0.000 2.049 62 E HA -0.243 4.107 4.350 -0.001 0.000 0.198 62 E C 2.263 178.829 176.600 -0.056 0.000 1.007 62 E CA 1.735 58.086 56.400 -0.083 0.000 0.809 62 E CB -0.270 29.366 29.700 -0.107 0.000 0.749 62 E HN 0.509 nan 8.360 nan 0.000 0.450 63 L N 0.379 121.462 121.223 -0.232 0.000 2.013 63 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 63 L C 2.723 179.581 176.870 -0.019 0.000 1.073 63 L CA 1.762 56.480 54.840 -0.202 0.000 0.753 63 L CB -0.526 41.311 42.059 -0.370 0.000 0.890 63 L HN 0.221 nan 8.230 nan 0.000 0.432 64 E N -0.813 119.376 120.200 -0.018 0.000 2.107 64 E HA -0.254 4.096 4.350 -0.001 0.000 0.191 64 E C 2.251 178.890 176.600 0.065 0.000 0.982 64 E CA 0.767 57.180 56.400 0.023 0.000 0.809 64 E CB -0.162 29.540 29.700 0.004 0.000 0.756 64 E HN 0.446 nan 8.360 nan 0.000 0.459 65 H N -0.522 118.538 119.070 -0.017 0.000 2.289 65 H HA -0.257 4.299 4.556 -0.001 0.000 0.294 65 H C 1.989 177.325 175.328 0.015 0.000 1.095 65 H CA 2.201 58.245 56.048 -0.008 0.000 1.256 65 H CB -0.359 29.397 29.762 -0.010 0.000 1.359 65 H HN 0.393 nan 8.280 nan 0.000 0.487 66 Y N 1.391 121.676 120.300 -0.025 0.000 2.165 66 Y HA -0.216 4.333 4.550 -0.000 0.000 0.286 66 Y C 2.818 178.659 175.900 -0.100 0.000 1.155 66 Y CA 2.101 60.153 58.100 -0.081 0.000 1.164 66 Y CB -0.303 38.134 38.460 -0.039 0.000 0.978 66 Y HN 0.332 nan 8.280 nan 0.000 0.513 67 E N 0.253 120.511 120.200 0.097 0.000 2.077 67 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 67 E C 2.032 178.564 176.600 -0.114 0.000 0.989 67 E CA 1.490 57.897 56.400 0.011 0.000 0.800 67 E CB -0.061 29.682 29.700 0.072 0.000 0.746 67 E HN 0.511 nan 8.360 nan 0.000 0.452 68 K N 0.116 120.442 120.400 -0.123 0.000 2.097 68 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 68 K C 2.268 178.744 176.600 -0.207 0.000 1.050 68 K CA 0.935 57.139 56.287 -0.137 0.000 0.938 68 K CB -0.039 32.393 32.500 -0.113 0.000 0.718 68 K HN 0.228 nan 8.250 nan 0.000 0.442 69 L N 0.763 121.792 121.223 -0.322 0.000 2.072 69 L HA -0.126 4.214 4.340 -0.001 0.000 0.205 69 L C 1.753 178.434 176.870 -0.315 0.000 1.079 69 L CA 1.033 55.671 54.840 -0.337 0.000 0.752 69 L CB -0.026 41.774 42.059 -0.432 0.000 0.906 69 L HN 0.137 nan 8.230 nan 0.000 0.436 70 E N -0.922 119.024 120.200 -0.422 0.000 2.498 70 E HA 0.144 4.493 4.350 -0.001 0.000 0.203 70 E C 1.487 177.961 176.600 -0.211 0.000 1.013 70 E CA 0.734 56.903 56.400 -0.385 0.000 0.927 70 E CB 1.042 30.324 29.700 -0.698 0.000 1.012 70 E HN 0.418 nan 8.360 nan 0.000 0.482 71 G N 1.201 109.904 108.800 -0.160 0.000 2.320 71 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.242 71 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.242 71 G C 0.557 175.445 174.900 -0.021 0.000 1.033 71 G CA 0.599 45.655 45.100 -0.073 0.000 0.620 71 G HN 0.340 nan 8.290 nan 0.000 0.517 72 V N -2.889 117.024 119.914 -0.002 0.000 3.102 72 V HA 0.912 5.032 4.120 -0.001 0.000 0.312 72 V C -2.728 173.477 176.094 0.185 0.000 1.135 72 V CA -2.598 59.754 62.300 0.086 0.000 1.022 72 V CB 1.990 33.880 31.823 0.111 0.000 1.056 72 V HN 0.075 nan 8.190 nan 0.000 0.436 73 P HA 0.402 nan 4.420 nan 0.000 0.274 73 P C -0.257 177.113 177.300 0.117 0.000 1.237 73 P CA -0.424 62.775 63.100 0.166 0.000 0.793 73 P CB 0.466 32.217 31.700 0.086 0.000 0.977 74 L N 0.864 122.027 121.223 -0.101 0.000 2.483 74 L HA 0.098 4.438 4.340 -0.001 0.000 0.275 74 L C 1.365 178.119 176.870 -0.192 0.000 1.220 74 L CA 0.078 54.720 54.840 -0.329 0.000 0.833 74 L CB -0.231 41.513 42.059 -0.525 0.000 1.102 74 L HN 0.493 nan 8.230 nan 0.000 0.490 75 T N -1.579 112.867 114.554 -0.179 0.000 2.802 75 T HA -0.013 4.337 4.350 -0.001 0.000 0.305 75 T C 0.921 175.555 174.700 -0.111 0.000 1.053 75 T CA -0.283 61.722 62.100 -0.158 0.000 1.058 75 T CB 0.450 69.267 68.868 -0.085 0.000 0.988 75 T HN 0.432 nan 8.240 nan 0.000 0.539 76 F N 1.773 121.609 119.950 -0.191 0.000 2.091 76 F HA -0.040 4.486 4.527 -0.001 0.000 0.299 76 F C 2.655 178.371 175.800 -0.139 0.000 1.103 76 F CA 1.919 59.838 58.000 -0.135 0.000 1.228 76 F CB -1.076 37.856 39.000 -0.112 0.000 0.984 76 F HN 0.786 nan 8.300 nan 0.000 0.477 77 A N 0.156 122.929 122.820 -0.078 0.000 1.917 77 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 77 A C 2.534 179.938 177.584 -0.300 0.000 1.182 77 A CA 1.932 53.845 52.037 -0.208 0.000 0.633 77 A CB -1.833 17.101 19.000 -0.110 0.000 0.819 77 A HN 0.515 nan 8.150 nan 0.000 0.448 78 G N -0.420 108.232 108.800 -0.247 0.000 2.440 78 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 78 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 78 G C 1.662 176.382 174.900 -0.300 0.000 1.154 78 G CA 1.152 46.089 45.100 -0.271 0.000 0.767 78 G HN 0.603 nan 8.290 nan 0.000 0.552 79 K N -0.027 120.171 120.400 -0.336 0.000 2.032 79 K HA -0.031 4.288 4.320 -0.001 0.000 0.209 79 K C 2.431 178.891 176.600 -0.233 0.000 1.048 79 K CA 1.234 57.354 56.287 -0.278 0.000 0.927 79 K CB -0.305 31.987 32.500 -0.347 0.000 0.712 79 K HN 0.324 nan 8.250 nan 0.000 0.441 80 I N 1.369 121.659 120.570 -0.467 0.000 2.286 80 I HA -0.292 3.878 4.170 -0.001 0.000 0.248 80 I C 2.290 178.197 176.117 -0.350 0.000 1.115 80 I CA 0.960 61.999 61.300 -0.435 0.000 1.392 80 I CB -0.365 37.231 38.000 -0.672 0.000 1.065 80 I HN 0.241 nan 8.210 nan 0.000 0.418 81 N N 1.154 119.641 118.700 -0.356 0.000 2.058 81 N HA -0.185 4.555 4.740 -0.001 0.000 0.191 81 N C 1.947 177.392 175.510 -0.108 0.000 1.037 81 N CA 1.495 54.392 53.050 -0.255 0.000 0.848 81 N CB -0.026 38.336 38.487 -0.207 0.000 1.021 81 N HN 0.047 nan 8.380 nan 0.000 0.422 82 R N 0.732 121.186 120.500 -0.076 0.000 2.091 82 R HA -0.099 4.241 4.340 -0.001 0.000 0.238 82 R C 2.196 178.535 176.300 0.065 0.000 1.136 82 R CA 0.560 56.663 56.100 0.006 0.000 0.959 82 R CB -1.457 28.848 30.300 0.009 0.000 0.856 82 R HN 0.393 nan 8.270 nan 0.000 0.437 83 L N 0.443 121.715 121.223 0.082 0.000 1.989 83 L HA -0.184 4.155 4.340 -0.001 0.000 0.211 83 L C 2.275 179.125 176.870 -0.033 0.000 1.071 83 L CA 1.889 56.662 54.840 -0.112 0.000 0.749 83 L CB -0.557 41.349 42.059 -0.255 0.000 0.890 83 L HN 0.206 nan 8.230 nan 0.000 0.431 84 A N 0.008 122.900 122.820 0.120 0.000 1.902 84 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 84 A C 2.090 179.761 177.584 0.144 0.000 1.181 84 A CA 1.691 53.907 52.037 0.298 0.000 0.623 84 A CB -0.697 18.509 19.000 0.343 0.000 0.818 84 A HN 0.483 nan 8.150 nan 0.000 0.443 85 I N -0.836 119.781 120.570 0.079 0.000 2.208 85 I HA -0.326 3.843 4.170 -0.001 0.000 0.245 85 I C 2.729 178.871 176.117 0.041 0.000 1.097 85 I CA 2.039 63.373 61.300 0.058 0.000 1.363 85 I CB -0.228 37.792 38.000 0.033 0.000 1.051 85 I HN 0.536 nan 8.210 nan 0.000 0.413 86 M N 0.236 119.849 119.600 0.022 0.000 2.117 86 M HA -0.182 4.298 4.480 -0.001 0.000 0.262 86 M C 2.235 178.569 176.300 0.056 0.000 1.065 86 M CA 1.791 57.100 55.300 0.015 0.000 1.114 86 M CB 0.005 32.578 32.600 -0.045 0.000 1.361 86 M HN 0.012 nan 8.290 nan 0.000 0.408 87 V N 0.786 120.710 119.914 0.018 0.000 2.307 87 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 87 V C 2.374 178.469 176.094 0.001 0.000 1.045 87 V CA 2.044 64.317 62.300 -0.046 0.000 1.024 87 V CB -0.794 30.840 31.823 -0.314 0.000 0.651 87 V HN 0.508 nan 8.190 nan 0.000 0.449 88 R N 0.031 120.559 120.500 0.046 0.000 2.152 88 R HA -0.106 4.234 4.340 -0.001 0.000 0.232 88 R C 2.380 178.704 176.300 0.040 0.000 1.117 88 R CA 1.259 57.394 56.100 0.059 0.000 0.981 88 R CB -0.698 29.653 30.300 0.085 0.000 0.870 88 R HN 0.613 nan 8.270 nan 0.000 0.451 89 G N 0.866 109.689 108.800 0.037 0.000 2.408 89 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 89 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 89 G C 1.167 176.083 174.900 0.027 0.000 1.150 89 G CA 0.537 45.655 45.100 0.030 0.000 0.776 89 G HN 0.255 nan 8.290 nan 0.000 0.542 90 N N -0.014 118.705 118.700 0.031 0.000 2.424 90 N HA 0.120 4.860 4.740 -0.001 0.000 0.178 90 N C 1.959 177.473 175.510 0.007 0.000 1.060 90 N CA 0.202 53.267 53.050 0.025 0.000 0.901 90 N CB 0.153 38.665 38.487 0.043 0.000 0.979 90 N HN 0.280 nan 8.380 nan 0.000 0.451 91 L N -0.135 121.091 121.223 0.006 0.000 2.446 91 L HA 0.212 4.552 4.340 -0.001 0.000 0.219 91 L C 1.693 178.568 176.870 0.009 0.000 1.116 91 L CA 0.195 55.037 54.840 0.003 0.000 0.844 91 L CB -0.047 42.015 42.059 0.006 0.000 0.970 91 L HN 0.025 nan 8.230 nan 0.000 0.457 92 A N -0.090 122.739 122.820 0.014 0.000 2.238 92 A HA 0.488 4.808 4.320 -0.001 0.000 0.208 92 A C 0.997 178.587 177.584 0.010 0.000 1.177 92 A CA 0.644 52.689 52.037 0.014 0.000 0.804 92 A CB -0.288 18.723 19.000 0.017 0.000 0.823 92 A HN 0.287 nan 8.150 nan 0.000 0.482 100 A N 1.630 124.384 122.820 -0.110 0.000 2.506 100 A HA 0.653 4.973 4.320 -0.001 0.000 0.320 100 A C -0.347 177.092 177.584 -0.241 0.000 1.424 100 A CA -0.167 51.773 52.037 -0.163 0.000 1.044 100 A CB 0.086 18.969 19.000 -0.194 0.000 1.140 100 A HN 0.241 nan 8.150 nan 0.000 0.538 101 L N 4.636 125.764 121.223 -0.159 0.000 2.255 101 L HA 0.409 4.748 4.340 -0.001 0.000 0.289 101 L C -2.156 174.638 176.870 -0.127 0.000 1.046 101 L CA -2.074 52.685 54.840 -0.134 0.000 0.816 101 L CB 0.499 42.553 42.059 -0.008 0.000 1.197 101 L HN 0.377 nan 8.230 nan 0.000 0.427 102 P HA 0.312 nan 4.420 nan 0.000 0.274 102 P C -0.736 176.627 177.300 0.105 0.000 1.246 102 P CA -0.552 62.455 63.100 -0.155 0.000 0.795 102 P CB 1.201 32.697 31.700 -0.341 0.000 1.006 103 L N 1.719 123.015 121.223 0.120 0.000 2.409 103 L HA 0.498 4.838 4.340 -0.001 0.000 0.272 103 L C -1.232 175.750 176.870 0.187 0.000 0.980 103 L CA -1.072 53.871 54.840 0.172 0.000 0.826 103 L CB 1.692 43.825 42.059 0.125 0.000 1.268 103 L HN 0.266 nan 8.230 nan 0.000 0.407 104 L N 4.766 126.126 121.223 0.228 0.000 2.322 104 L HA 0.814 5.154 4.340 -0.001 0.000 0.281 104 L C -0.512 176.507 176.870 0.248 0.000 1.014 104 L CA 0.038 55.018 54.840 0.232 0.000 0.815 104 L CB 1.655 43.856 42.059 0.236 0.000 1.247 104 L HN 0.648 nan 8.230 nan 0.000 0.421 105 A N 3.366 126.334 122.820 0.247 0.000 2.342 105 A HA 0.952 5.271 4.320 -0.001 0.000 0.323 105 A C -0.223 177.541 177.584 0.301 0.000 1.125 105 A CA 0.126 52.307 52.037 0.240 0.000 0.785 105 A CB 1.277 20.393 19.000 0.193 0.000 1.221 105 A HN 0.976 nan 8.150 nan 0.000 0.463 106 G N -0.607 108.367 108.800 0.289 0.000 2.684 106 G HA2 0.537 4.496 3.960 -0.001 0.000 0.290 106 G HA3 0.537 4.496 3.960 -0.001 0.000 0.290 106 G C -2.083 172.896 174.900 0.131 0.000 1.425 106 G CA -0.408 44.894 45.100 0.336 0.000 0.822 106 G HN 0.864 nan 8.290 nan 0.000 0.482 107 Y N 0.600 120.927 120.300 0.046 0.000 2.391 107 Y HA 0.549 5.099 4.550 -0.000 0.000 0.341 107 Y C -1.145 174.645 175.900 -0.183 0.000 0.965 107 Y CA -0.850 57.212 58.100 -0.064 0.000 1.067 107 Y CB 2.437 40.972 38.460 0.125 0.000 1.199 107 Y HN 0.463 nan 8.280 nan 0.000 0.450 108 D N 6.606 126.670 120.400 -0.560 0.000 2.428 108 D HA 0.163 4.803 4.640 -0.001 0.000 0.221 108 D C 1.190 177.293 176.300 -0.329 0.000 1.123 108 D CA -0.236 53.514 54.000 -0.417 0.000 0.869 108 D CB 0.502 41.017 40.800 -0.476 0.000 1.032 108 D HN 0.645 nan 8.370 nan 0.000 0.506 109 I N 1.277 121.736 120.570 -0.185 0.000 2.394 109 I HA -0.175 3.995 4.170 -0.001 0.000 0.251 109 I C 0.968 177.137 176.117 0.085 0.000 1.136 109 I CA 0.796 62.071 61.300 -0.041 0.000 1.425 109 I CB -0.571 37.354 38.000 -0.125 0.000 1.079 109 I HN 0.271 nan 8.210 nan 0.000 0.425 110 H N 2.051 121.049 119.070 -0.119 0.000 2.567 110 H HA 0.347 4.902 4.556 -0.001 0.000 0.276 110 H C 1.076 176.349 175.328 -0.092 0.000 1.016 110 H CA -0.162 55.839 56.048 -0.078 0.000 1.186 110 H CB -0.621 29.112 29.762 -0.048 0.000 1.351 110 H HN 0.450 nan 8.280 nan 0.000 0.605 111 A N 0.436 123.238 122.820 -0.031 0.000 2.388 111 A HA 0.262 4.582 4.320 -0.001 0.000 0.257 111 A C 1.597 179.138 177.584 -0.071 0.000 1.095 111 A CA 0.223 52.206 52.037 -0.091 0.000 0.791 111 A CB 0.392 19.269 19.000 -0.205 0.000 1.029 111 A HN 0.451 nan 8.150 nan 0.000 0.489 112 S N 1.343 117.010 115.700 -0.056 0.000 2.356 112 S HA -0.139 4.331 4.470 -0.001 0.000 0.223 112 S C 0.621 175.195 174.600 -0.044 0.000 1.032 112 S CA 1.424 59.599 58.200 -0.042 0.000 1.005 112 S CB -0.358 62.822 63.200 -0.032 0.000 0.867 112 S HN 0.798 nan 8.310 nan 0.000 0.449 113 D N 2.568 122.932 120.400 -0.059 0.000 2.412 113 D HA 0.408 5.048 4.640 -0.001 0.000 0.224 113 D C -2.228 174.026 176.300 -0.076 0.000 1.093 113 D CA -2.708 51.261 54.000 -0.052 0.000 0.850 113 D CB 1.579 42.351 40.800 -0.046 0.000 1.046 113 D HN -0.019 nan 8.370 nan 0.000 0.507 114 P HA -0.060 nan 4.420 nan 0.000 0.230 114 P C 1.183 178.489 177.300 0.011 0.000 1.158 114 P CA 0.543 63.642 63.100 -0.002 0.000 0.769 114 P CB 0.415 32.168 31.700 0.089 0.000 0.807 115 Q N -0.193 119.602 119.800 -0.008 0.000 2.083 115 Q HA -0.025 4.314 4.340 -0.001 0.000 0.198 115 Q C 1.315 177.284 176.000 -0.051 0.000 0.969 115 Q CA 1.613 57.414 55.803 -0.003 0.000 0.838 115 Q CB -0.589 28.151 28.738 0.003 0.000 0.900 115 Q HN 0.332 nan 8.270 nan 0.000 0.436 116 S N -0.966 114.681 115.700 -0.087 0.000 2.484 116 S HA 0.548 5.018 4.470 -0.001 0.000 0.242 116 S C 0.844 175.314 174.600 -0.216 0.000 1.158 116 S CA 0.063 58.193 58.200 -0.116 0.000 1.162 116 S CB 0.778 63.933 63.200 -0.075 0.000 0.850 116 S HN 0.238 nan 8.310 nan 0.000 0.477 117 A N 0.923 123.534 122.820 -0.349 0.000 2.251 117 A HA 0.578 4.898 4.320 -0.001 0.000 0.209 117 A C 1.289 178.473 177.584 -0.667 0.000 1.187 117 A CA 0.107 51.758 52.037 -0.643 0.000 0.823 117 A CB -0.601 17.710 19.000 -1.148 0.000 0.846 117 A HN 0.692 nan 8.150 nan 0.000 0.486 118 G N 0.108 108.687 108.800 -0.367 0.000 2.491 118 G HA2 0.461 4.420 3.960 -0.001 0.000 0.242 118 G HA3 0.461 4.420 3.960 -0.001 0.000 0.242 118 G C -0.152 174.612 174.900 -0.226 0.000 1.266 118 G CA -0.345 44.631 45.100 -0.207 0.000 0.844 118 G HN 0.258 nan 8.290 nan 0.000 0.571 119 R N 0.858 121.245 120.500 -0.188 0.000 2.604 119 R HA 0.443 4.783 4.340 -0.001 0.000 0.281 119 R C -1.080 175.245 176.300 0.041 0.000 1.020 119 R CA -0.680 55.319 56.100 -0.167 0.000 0.899 119 R CB 2.238 32.205 30.300 -0.555 0.000 1.205 119 R HN 0.474 nan 8.270 nan 0.000 0.450 120 I N 2.160 122.780 120.570 0.084 0.000 2.533 120 I HA 0.461 4.631 4.170 -0.001 0.000 0.290 120 I C -0.592 175.613 176.117 0.148 0.000 1.056 120 I CA -1.113 60.264 61.300 0.129 0.000 1.057 120 I CB 2.479 40.527 38.000 0.080 0.000 1.240 120 I HN 0.100 nan 8.210 nan 0.000 0.423 121 V N 4.516 124.537 119.914 0.179 0.000 2.638 121 V HA 0.574 4.694 4.120 -0.001 0.000 0.306 121 V C -0.192 175.971 176.094 0.116 0.000 1.052 121 V CA -0.450 61.932 62.300 0.137 0.000 0.885 121 V CB 2.110 34.028 31.823 0.158 0.000 0.999 121 V HN 0.898 nan 8.190 nan 0.000 0.424 122 S N 3.317 119.023 115.700 0.010 0.000 2.671 122 S HA 0.898 5.368 4.470 -0.001 0.000 0.299 122 S C -1.263 173.278 174.600 -0.099 0.000 1.116 122 S CA -0.685 57.565 58.200 0.083 0.000 0.912 122 S CB 2.113 65.348 63.200 0.059 0.000 1.130 122 S HN 0.287 nan 8.310 nan 0.000 0.501 123 F N 1.314 121.286 119.950 0.036 0.000 2.520 123 F HA 0.476 5.003 4.527 -0.000 0.000 0.322 123 F C 0.221 176.019 175.800 -0.002 0.000 1.103 123 F CA -0.798 57.222 58.000 0.033 0.000 0.926 123 F CB 1.649 40.663 39.000 0.024 0.000 1.154 123 F HN 0.785 nan 8.300 nan 0.000 0.453 124 D N 1.163 121.630 120.400 0.111 0.000 2.451 124 D HA 0.404 5.044 4.640 -0.001 0.000 0.259 124 D C 1.140 177.479 176.300 0.065 0.000 1.201 124 D CA -0.335 53.693 54.000 0.047 0.000 1.028 124 D CB 0.454 41.244 40.800 -0.016 0.000 1.095 124 D HN 0.543 nan 8.370 nan 0.000 0.539 125 A N 0.128 122.964 122.820 0.027 0.000 1.958 125 A HA -0.062 4.257 4.320 -0.001 0.000 0.221 125 A C 2.015 179.616 177.584 0.028 0.000 1.178 125 A CA 2.499 54.547 52.037 0.019 0.000 0.642 125 A CB -1.257 17.745 19.000 0.003 0.000 0.816 125 A HN 0.766 nan 8.150 nan 0.000 0.453 126 A N -2.165 120.674 122.820 0.033 0.000 2.379 126 A HA 0.457 4.777 4.320 -0.001 0.000 0.236 126 A C 1.579 179.207 177.584 0.074 0.000 1.272 126 A CA 0.999 53.058 52.037 0.037 0.000 0.886 126 A CB -0.893 18.118 19.000 0.018 0.000 0.962 126 A HN 1.977 nan 8.150 nan 0.000 0.504 127 G N -1.384 107.492 108.800 0.128 0.000 2.137 127 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.237 127 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.237 127 G C 0.542 175.640 174.900 0.331 0.000 1.002 127 G CA 0.108 45.346 45.100 0.230 0.000 0.702 127 G HN 1.397 nan 8.290 nan 0.000 0.515 128 G N 0.284 109.197 108.800 0.188 0.000 2.338 128 G HA2 0.556 4.515 3.960 -0.001 0.000 0.298 128 G HA3 0.556 4.515 3.960 -0.001 0.000 0.298 128 G C 0.744 175.585 174.900 -0.097 0.000 1.140 128 G CA -0.217 44.916 45.100 0.055 0.000 0.860 128 G HN 0.841 nan 8.290 nan 0.000 0.470 129 W N 1.623 122.728 121.300 -0.324 0.000 2.129 129 W HA 0.485 5.146 4.660 0.000 0.000 0.349 129 W C -0.562 175.699 176.519 -0.429 0.000 1.279 129 W CA -1.103 55.774 57.345 -0.780 0.000 1.306 129 W CB 0.321 29.346 29.460 -0.724 0.000 1.140 129 W HN 0.476 nan 8.180 nan 0.000 0.613 130 N N 1.188 119.741 118.700 -0.245 0.000 2.455 130 N HA 0.323 5.063 4.740 -0.001 0.000 0.285 130 N C -1.553 173.951 175.510 -0.011 0.000 1.080 130 N CA -0.621 52.298 53.050 -0.217 0.000 0.932 130 N CB 1.811 40.169 38.487 -0.215 0.000 1.610 130 N HN 0.320 nan 8.380 nan 0.000 0.493 131 I N 2.159 122.757 120.570 0.047 0.000 2.365 131 I HA 0.192 4.361 4.170 -0.001 0.000 0.291 131 I C -0.063 176.060 176.117 0.009 0.000 1.004 131 I CA -0.509 60.853 61.300 0.102 0.000 1.311 131 I CB 1.268 39.378 38.000 0.184 0.000 1.401 131 I HN 0.394 nan 8.210 nan 0.000 0.491 132 E N 6.069 126.271 120.200 0.004 0.000 2.152 132 E HA 0.161 4.510 4.350 -0.001 0.000 0.285 132 E C -0.012 176.552 176.600 -0.059 0.000 1.043 132 E CA 0.028 56.397 56.400 -0.052 0.000 0.839 132 E CB 1.050 30.714 29.700 -0.060 0.000 1.069 132 E HN 0.517 nan 8.360 nan 0.000 0.399 133 E N 1.597 121.750 120.200 -0.079 0.000 2.498 133 E HA 0.035 4.384 4.350 -0.001 0.000 0.203 133 E C 0.728 177.274 176.600 -0.091 0.000 1.013 133 E CA 0.013 56.375 56.400 -0.064 0.000 0.927 133 E CB 0.506 30.178 29.700 -0.047 0.000 1.012 133 E HN 0.406 nan 8.360 nan 0.000 0.482 134 E N -0.086 120.009 120.200 -0.175 0.000 2.435 134 E HA -0.018 4.332 4.350 -0.001 0.000 0.195 134 E C 1.188 177.588 176.600 -0.332 0.000 1.029 134 E CA 0.563 56.799 56.400 -0.274 0.000 0.865 134 E CB 0.385 29.818 29.700 -0.444 0.000 0.833 134 E HN 0.387 nan 8.360 nan 0.000 0.510 135 G N 0.709 109.367 108.800 -0.237 0.000 2.279 135 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.223 135 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.223 135 G C 0.007 174.769 174.900 -0.229 0.000 1.015 135 G CA 0.454 45.464 45.100 -0.150 0.000 0.621 135 G HN 0.328 nan 8.290 nan 0.000 0.506 136 Y N -1.338 118.776 120.300 -0.310 0.000 2.644 136 Y HA 0.906 5.455 4.550 -0.001 0.000 0.338 136 Y C -0.468 175.365 175.900 -0.112 0.000 1.119 136 Y CA -1.171 56.796 58.100 -0.223 0.000 1.060 136 Y CB 1.290 39.556 38.460 -0.324 0.000 1.294 136 Y HN 0.448 nan 8.280 nan 0.000 0.472 137 Q N 1.093 120.989 119.800 0.160 0.000 2.647 137 Q HA 0.816 5.156 4.340 -0.001 0.000 0.283 137 Q C -2.163 173.910 176.000 0.121 0.000 0.943 137 Q CA -0.208 55.655 55.803 0.099 0.000 0.813 137 Q CB 2.368 31.124 28.738 0.030 0.000 1.477 137 Q HN 1.363 nan 8.270 nan 0.000 0.393 138 A N 0.957 123.832 122.820 0.093 0.000 2.574 138 A HA 0.834 5.153 4.320 -0.001 0.000 0.297 138 A C -1.345 176.273 177.584 0.056 0.000 1.062 138 A CA 0.000 52.085 52.037 0.080 0.000 0.686 138 A CB 1.244 20.294 19.000 0.083 0.000 1.285 138 A HN 1.351 nan 8.150 nan 0.000 0.403 139 V N -0.852 119.094 119.914 0.053 0.000 3.040 139 V HA 1.042 5.161 4.120 -0.001 0.000 0.312 139 V C 0.301 176.415 176.094 0.033 0.000 1.115 139 V CA 0.111 62.434 62.300 0.039 0.000 0.998 139 V CB 1.021 32.869 31.823 0.041 0.000 1.042 139 V HN 2.945 nan 8.190 nan 0.000 0.433 140 G N 2.124 110.937 108.800 0.022 0.000 2.525 140 G HA2 0.076 4.036 3.960 -0.001 0.000 0.685 140 G HA3 0.076 4.036 3.960 -0.001 0.000 0.685 140 G C 0.515 175.432 174.900 0.028 0.000 1.290 140 G CA 0.382 45.496 45.100 0.023 0.000 0.915 140 G HN 2.264 nan 8.290 nan 0.000 0.548 141 S N -1.195 114.528 115.700 0.038 0.000 2.402 141 S HA 0.141 4.611 4.470 -0.001 0.000 0.229 141 S C 2.208 176.869 174.600 0.101 0.000 1.021 141 S CA 1.992 60.224 58.200 0.053 0.000 0.974 141 S CB -0.090 63.144 63.200 0.055 0.000 0.800 141 S HN 2.131 nan 8.310 nan 0.000 0.484 142 G N 1.273 110.150 108.800 0.128 0.000 3.141 142 G HA2 0.184 4.144 3.960 -0.001 0.000 0.218 142 G HA3 0.184 4.144 3.960 -0.001 0.000 0.218 142 G C 1.328 176.332 174.900 0.173 0.000 1.170 142 G CA 0.409 45.661 45.100 0.253 0.000 0.769 142 G HN 0.651 nan 8.290 nan 0.000 0.546 143 S N 0.492 116.227 115.700 0.058 0.000 2.383 143 S HA -0.093 4.377 4.470 -0.001 0.000 0.229 143 S C 2.212 176.795 174.600 -0.028 0.000 1.030 143 S CA 0.636 58.851 58.200 0.024 0.000 1.002 143 S CB -0.332 62.873 63.200 0.008 0.000 0.829 143 S HN 0.218 nan 8.310 nan 0.000 0.467 144 L N -0.463 120.659 121.223 -0.168 0.000 2.046 144 L HA -0.037 4.303 4.340 -0.001 0.000 0.208 144 L C 2.571 179.305 176.870 -0.227 0.000 1.077 144 L CA 1.751 56.428 54.840 -0.273 0.000 0.747 144 L CB -0.860 40.893 42.059 -0.511 0.000 0.896 144 L HN 0.338 nan 8.230 nan 0.000 0.432 145 F N -0.001 119.956 119.950 0.011 0.000 2.186 145 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 145 F C 2.660 178.464 175.800 0.006 0.000 1.090 145 F CA 0.971 58.975 58.000 0.007 0.000 1.307 145 F CB -1.064 37.935 39.000 -0.001 0.000 1.019 145 F HN 0.009 nan 8.300 nan 0.000 0.489 146 A N 0.201 123.132 122.820 0.185 0.000 1.877 146 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 146 A C 2.255 179.861 177.584 0.037 0.000 1.186 146 A CA 1.667 53.767 52.037 0.104 0.000 0.620 146 A CB -0.664 18.393 19.000 0.095 0.000 0.822 146 A HN 0.306 nan 8.150 nan 0.000 0.443 147 K N -0.256 120.173 120.400 0.047 0.000 2.026 147 K HA -0.078 4.242 4.320 -0.001 0.000 0.208 147 K C 2.333 178.938 176.600 0.009 0.000 1.048 147 K CA 1.507 57.833 56.287 0.066 0.000 0.929 147 K CB -0.193 32.397 32.500 0.149 0.000 0.713 147 K HN 0.421 nan 8.250 nan 0.000 0.439 148 S N 0.345 116.063 115.700 0.029 0.000 2.419 148 S HA -0.132 4.338 4.470 -0.001 0.000 0.233 148 S C 1.943 176.547 174.600 0.006 0.000 1.016 148 S CA 1.324 59.542 58.200 0.030 0.000 0.974 148 S CB -0.127 63.099 63.200 0.043 0.000 0.786 148 S HN 0.340 nan 8.310 nan 0.000 0.492 149 S N 1.272 116.975 115.700 0.004 0.000 2.371 149 S HA 0.030 4.500 4.470 -0.001 0.000 0.224 149 S C 1.905 176.453 174.600 -0.087 0.000 1.029 149 S CA 0.845 59.042 58.200 -0.005 0.000 0.978 149 S CB -0.297 62.924 63.200 0.035 0.000 0.833 149 S HN 0.438 nan 8.310 nan 0.000 0.466 150 M N 0.983 120.451 119.600 -0.220 0.000 2.159 150 M HA -0.089 4.390 4.480 -0.001 0.000 0.263 150 M C 2.340 178.347 176.300 -0.489 0.000 1.063 150 M CA 1.518 56.549 55.300 -0.449 0.000 1.110 150 M CB -0.381 31.709 32.600 -0.851 0.000 1.374 150 M HN 0.334 nan 8.290 nan 0.000 0.411 151 K N 0.564 120.735 120.400 -0.382 0.000 2.089 151 K HA -0.199 4.121 4.320 -0.001 0.000 0.210 151 K C 1.820 178.435 176.600 0.025 0.000 1.048 151 K CA 1.370 57.622 56.287 -0.059 0.000 0.926 151 K CB 0.141 32.685 32.500 0.074 0.000 0.714 151 K HN 0.152 nan 8.250 nan 0.000 0.448 152 K N 0.060 120.460 120.400 -0.000 0.000 2.243 152 K HA 0.017 4.336 4.320 -0.001 0.000 0.201 152 K C 1.845 178.465 176.600 0.033 0.000 1.051 152 K CA 0.699 57.003 56.287 0.028 0.000 0.970 152 K CB 0.268 32.782 32.500 0.023 0.000 0.755 152 K HN 0.266 nan 8.250 nan 0.000 0.465 153 L N -0.551 120.684 121.223 0.021 0.000 2.616 153 L HA 0.072 4.412 4.340 -0.001 0.000 0.229 153 L C 1.956 178.880 176.870 0.090 0.000 1.110 153 L CA -0.008 54.854 54.840 0.036 0.000 0.884 153 L CB -0.181 41.889 42.059 0.018 0.000 1.115 153 L HN -0.013 nan 8.230 nan 0.000 0.481 154 Y N 1.761 122.032 120.300 -0.049 0.000 2.242 154 Y HA -0.255 4.294 4.550 -0.001 0.000 0.291 154 Y C 2.831 178.755 175.900 0.041 0.000 1.137 154 Y CA 1.085 59.185 58.100 0.001 0.000 1.181 154 Y CB -0.324 38.166 38.460 0.050 0.000 0.989 154 Y HN 0.274 nan 8.280 nan 0.000 0.527 155 S N -0.263 115.452 115.700 0.026 0.000 2.428 155 S HA -0.337 4.133 4.470 -0.001 0.000 0.240 155 S C 1.579 176.124 174.600 -0.091 0.000 1.036 155 S CA 1.831 59.997 58.200 -0.056 0.000 1.009 155 S CB -0.744 62.461 63.200 0.009 0.000 0.803 155 S HN 0.703 nan 8.310 nan 0.000 0.486 156 Q N 0.483 120.249 119.800 -0.058 0.000 2.444 156 Q HA 0.266 4.606 4.340 -0.001 0.000 0.206 156 Q C -0.468 175.492 176.000 -0.067 0.000 0.948 156 Q CA 0.007 55.780 55.803 -0.049 0.000 0.946 156 Q CB 0.181 28.907 28.738 -0.020 0.000 1.027 156 Q HN 0.390 nan 8.270 nan 0.000 0.513 157 V N 1.585 121.421 119.914 -0.130 0.000 2.385 157 V HA 0.059 4.179 4.120 -0.001 0.000 0.269 157 V C 0.982 177.020 176.094 -0.093 0.000 1.043 157 V CA 0.572 62.811 62.300 -0.102 0.000 0.906 157 V CB 1.138 32.906 31.823 -0.091 0.000 0.995 157 V HN 0.381 nan 8.190 nan 0.000 0.467 158 T N -0.504 114.027 114.554 -0.037 0.000 2.980 158 T HA 0.217 4.567 4.350 -0.001 0.000 0.252 158 T C 0.183 174.903 174.700 0.033 0.000 0.962 158 T CA 0.158 62.252 62.100 -0.009 0.000 0.932 158 T CB 0.454 69.311 68.868 -0.020 0.000 1.188 158 T HN 0.652 nan 8.240 nan 0.000 0.500 159 D N -0.105 120.288 120.400 -0.010 0.000 2.798 159 D HA 0.441 5.080 4.640 -0.001 0.000 0.308 159 D C 1.381 177.455 176.300 -0.376 0.000 1.187 159 D CA -0.247 53.723 54.000 -0.050 0.000 1.033 159 D CB 0.691 41.455 40.800 -0.059 0.000 1.445 159 D HN 0.040 nan 8.370 nan 0.000 0.550 160 G N -0.782 107.617 108.800 -0.667 0.000 2.443 160 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.219 160 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.219 160 G C 1.020 175.610 174.900 -0.516 0.000 1.131 160 G CA 1.068 45.458 45.100 -1.184 0.000 0.775 160 G HN 0.564 nan 8.290 nan 0.000 0.547 161 D N 1.079 121.309 120.400 -0.283 0.000 2.137 161 D HA -0.117 4.523 4.640 -0.001 0.000 0.202 161 D C 2.846 179.070 176.300 -0.127 0.000 0.970 161 D CA 1.526 55.428 54.000 -0.163 0.000 0.837 161 D CB -0.297 40.439 40.800 -0.107 0.000 0.981 161 D HN 0.334 nan 8.370 nan 0.000 0.475 162 S N -0.589 115.041 115.700 -0.117 0.000 2.383 162 S HA -0.018 4.452 4.470 -0.001 0.000 0.227 162 S C 2.332 176.901 174.600 -0.051 0.000 1.026 162 S CA 1.243 59.401 58.200 -0.070 0.000 0.981 162 S CB -1.085 62.084 63.200 -0.053 0.000 0.818 162 S HN 0.269 nan 8.310 nan 0.000 0.472 163 G N 2.121 110.868 108.800 -0.088 0.000 2.469 163 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.219 163 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.219 163 G C 1.407 176.314 174.900 0.011 0.000 1.150 163 G CA 0.917 46.018 45.100 0.001 0.000 0.763 163 G HN 0.446 nan 8.290 nan 0.000 0.561 164 L N 0.013 121.202 121.223 -0.056 0.000 2.046 164 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 164 L C 2.963 179.833 176.870 0.000 0.000 1.077 164 L CA 1.682 56.510 54.840 -0.019 0.000 0.747 164 L CB -0.370 41.659 42.059 -0.050 0.000 0.896 164 L HN 0.285 nan 8.230 nan 0.000 0.432 165 R N -0.691 119.799 120.500 -0.016 0.000 2.073 165 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 165 R C 2.171 178.478 176.300 0.012 0.000 1.134 165 R CA 1.710 57.804 56.100 -0.009 0.000 0.952 165 R CB -0.222 30.063 30.300 -0.024 0.000 0.850 165 R HN 0.210 nan 8.270 nan 0.000 0.433 166 V N 1.292 121.220 119.914 0.024 0.000 2.324 166 V HA -0.292 3.827 4.120 -0.001 0.000 0.250 166 V C 2.525 178.648 176.094 0.049 0.000 1.060 166 V CA 2.037 64.362 62.300 0.041 0.000 1.042 166 V CB -0.807 31.061 31.823 0.076 0.000 0.650 166 V HN 0.565 nan 8.190 nan 0.000 0.450 167 A N -0.442 122.416 122.820 0.063 0.000 1.883 167 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 167 A C 2.391 180.017 177.584 0.069 0.000 1.186 167 A CA 2.210 54.289 52.037 0.070 0.000 0.624 167 A CB -0.773 18.277 19.000 0.083 0.000 0.822 167 A HN 0.338 nan 8.150 nan 0.000 0.444 168 V N -0.094 119.857 119.914 0.063 0.000 2.407 168 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 168 V C 2.507 178.661 176.094 0.100 0.000 1.055 168 V CA 2.363 64.711 62.300 0.080 0.000 1.049 168 V CB -0.624 31.239 31.823 0.066 0.000 0.662 168 V HN 0.782 nan 8.190 nan 0.000 0.455 169 E N 0.010 120.251 120.200 0.068 0.000 2.107 169 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 169 E C 2.246 178.917 176.600 0.120 0.000 0.982 169 E CA 1.088 57.533 56.400 0.076 0.000 0.809 169 E CB -0.214 29.499 29.700 0.022 0.000 0.756 169 E HN 0.570 nan 8.360 nan 0.000 0.459 170 A N 0.942 123.811 122.820 0.081 0.000 1.902 170 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 170 A C 2.149 179.792 177.584 0.097 0.000 1.181 170 A CA 1.040 53.121 52.037 0.072 0.000 0.623 170 A CB -0.591 18.429 19.000 0.033 0.000 0.818 170 A HN 0.323 nan 8.150 nan 0.000 0.443 171 L N -2.300 118.986 121.223 0.104 0.000 2.217 171 L HA -0.142 4.198 4.340 -0.001 0.000 0.211 171 L C 2.519 179.450 176.870 0.102 0.000 1.107 171 L CA 1.372 56.270 54.840 0.096 0.000 0.783 171 L CB -0.461 41.653 42.059 0.092 0.000 0.919 171 L HN 0.631 nan 8.230 nan 0.000 0.442 172 Y N 0.894 121.205 120.300 0.018 0.000 2.200 172 Y HA -0.254 4.295 4.550 -0.001 0.000 0.290 172 Y C 2.298 178.191 175.900 -0.013 0.000 1.137 172 Y CA 1.611 59.713 58.100 0.004 0.000 1.163 172 Y CB 0.026 38.492 38.460 0.010 0.000 0.988 172 Y HN 0.181 nan 8.280 nan 0.000 0.518 173 D N -0.025 120.464 120.400 0.149 0.000 2.178 173 D HA -0.128 4.512 4.640 -0.001 0.000 0.202 173 D C 2.197 178.467 176.300 -0.050 0.000 0.974 173 D CA 1.225 55.256 54.000 0.051 0.000 0.841 173 D CB -0.305 40.559 40.800 0.108 0.000 0.953 173 D HN 0.495 nan 8.370 nan 0.000 0.478 174 A N 1.043 123.869 122.820 0.010 0.000 1.898 174 A HA 0.001 4.321 4.320 -0.001 0.000 0.216 174 A C 2.280 179.798 177.584 -0.110 0.000 1.181 174 A CA 1.845 53.900 52.037 0.030 0.000 0.620 174 A CB -0.550 18.513 19.000 0.104 0.000 0.819 174 A HN 0.215 nan 8.150 nan 0.000 0.442 175 A N -0.618 122.116 122.820 -0.143 0.000 2.121 175 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 175 A C 1.771 179.182 177.584 -0.288 0.000 1.154 175 A CA 1.830 53.749 52.037 -0.197 0.000 0.679 175 A CB -0.449 18.430 19.000 -0.202 0.000 0.795 175 A HN 0.462 nan 8.150 nan 0.000 0.458 176 D N -0.245 119.940 120.400 -0.357 0.000 2.194 176 D HA -0.074 4.566 4.640 -0.001 0.000 0.204 176 D C 0.845 176.939 176.300 -0.342 0.000 0.964 176 D CA 1.126 54.911 54.000 -0.358 0.000 0.846 176 D CB 0.011 40.616 40.800 -0.325 0.000 0.962 176 D HN 0.400 nan 8.370 nan 0.000 0.490 177 D N -0.691 119.406 120.400 -0.504 0.000 2.441 177 D HA 0.056 4.696 4.640 -0.001 0.000 0.210 177 D C -0.396 175.517 176.300 -0.645 0.000 1.102 177 D CA 0.017 53.580 54.000 -0.728 0.000 0.840 177 D CB 0.889 40.850 40.800 -1.398 0.000 0.990 177 D HN 0.186 nan 8.370 nan 0.000 0.505 178 D N -0.287 119.868 120.400 -0.408 0.000 2.629 178 D HA 0.119 4.758 4.640 -0.001 0.000 0.250 178 D C 1.034 177.276 176.300 -0.097 0.000 1.126 178 D CA -0.454 53.463 54.000 -0.139 0.000 0.852 178 D CB 1.576 42.401 40.800 0.043 0.000 1.335 178 D HN -0.206 nan 8.370 nan 0.000 0.518 179 S N 2.219 117.883 115.700 -0.059 0.000 2.527 179 S HA 0.067 4.536 4.470 -0.001 0.000 0.222 179 S C 1.700 176.279 174.600 -0.036 0.000 0.985 179 S CA 0.393 58.560 58.200 -0.056 0.000 0.921 179 S CB 0.200 63.373 63.200 -0.044 0.000 0.772 179 S HN 0.434 nan 8.310 nan 0.000 0.529 180 A N 0.978 123.790 122.820 -0.015 0.000 2.169 180 A HA 0.318 4.638 4.320 -0.001 0.000 0.212 180 A C 0.971 178.550 177.584 -0.008 0.000 1.153 180 A CA 0.336 52.369 52.037 -0.006 0.000 0.756 180 A CB -0.304 18.702 19.000 0.010 0.000 0.813 180 A HN 0.440 nan 8.150 nan 0.000 0.471 181 T N 0.543 115.087 114.554 -0.017 0.000 2.794 181 T HA 0.528 4.878 4.350 -0.001 0.000 0.280 181 T C 0.317 174.986 174.700 -0.051 0.000 0.987 181 T CA 0.028 62.116 62.100 -0.021 0.000 0.993 181 T CB 1.508 70.372 68.868 -0.007 0.000 0.939 181 T HN 0.320 nan 8.240 nan 0.000 0.449 182 G N 1.464 110.237 108.800 -0.045 0.000 2.377 182 G HA2 0.586 4.546 3.960 -0.001 0.000 0.299 182 G HA3 0.586 4.546 3.960 -0.001 0.000 0.299 182 G C 0.337 175.192 174.900 -0.076 0.000 1.150 182 G CA -0.623 44.438 45.100 -0.064 0.000 0.847 182 G HN 0.859 nan 8.290 nan 0.000 0.501 183 G N 0.489 109.224 108.800 -0.108 0.000 2.537 183 G HA2 0.603 4.563 3.960 -0.001 0.000 0.297 183 G HA3 0.603 4.563 3.960 -0.001 0.000 0.297 183 G C -2.567 172.277 174.900 -0.094 0.000 1.310 183 G CA -1.153 43.880 45.100 -0.112 0.000 1.027 183 G HN 0.519 nan 8.290 nan 0.000 0.505 184 P HA 0.164 nan 4.420 nan 0.000 0.271 184 P C -0.934 176.182 177.300 -0.307 0.000 1.233 184 P CA -0.150 62.811 63.100 -0.233 0.000 0.764 184 P CB 0.921 32.593 31.700 -0.047 0.000 0.825 185 D N 3.543 123.684 120.400 -0.432 0.000 2.393 185 D HA 0.076 4.716 4.640 -0.001 0.000 0.232 185 D C 1.020 177.113 176.300 -0.346 0.000 1.192 185 D CA -0.039 53.781 54.000 -0.299 0.000 0.882 185 D CB 0.386 41.055 40.800 -0.217 0.000 1.038 185 D HN 0.233 nan 8.370 nan 0.000 0.499 186 L N 2.991 124.095 121.223 -0.198 0.000 2.156 186 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 186 L C 2.250 179.098 176.870 -0.036 0.000 1.095 186 L CA 0.314 55.100 54.840 -0.090 0.000 0.770 186 L CB -0.091 41.971 42.059 0.004 0.000 0.914 186 L HN 0.310 nan 8.230 nan 0.000 0.439 187 V N -0.029 119.856 119.914 -0.047 0.000 2.343 187 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 187 V C 2.371 178.454 176.094 -0.018 0.000 1.051 187 V CA 1.788 64.074 62.300 -0.023 0.000 1.036 187 V CB -0.543 31.264 31.823 -0.027 0.000 0.654 187 V HN 0.416 nan 8.190 nan 0.000 0.451 188 R N -0.573 119.901 120.500 -0.044 0.000 2.312 188 R HA 0.255 4.595 4.340 -0.001 0.000 0.205 188 R C 1.357 177.652 176.300 -0.007 0.000 0.904 188 R CA 0.585 56.668 56.100 -0.028 0.000 1.052 188 R CB 0.421 30.695 30.300 -0.043 0.000 1.014 188 R HN 0.590 nan 8.270 nan 0.000 0.503 189 G N 2.109 110.898 108.800 -0.018 0.000 2.314 189 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.292 189 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.292 189 G C -0.134 174.844 174.900 0.131 0.000 1.059 189 G CA 0.090 45.269 45.100 0.131 0.000 0.982 189 G HN 0.240 nan 8.290 nan 0.000 0.505 190 I N -0.542 119.908 120.570 -0.200 0.000 2.436 190 I HA 0.685 4.854 4.170 -0.001 0.000 0.289 190 I C -0.168 175.732 176.117 -0.361 0.000 1.010 190 I CA -0.953 60.293 61.300 -0.090 0.000 1.098 190 I CB 1.335 39.284 38.000 -0.084 0.000 1.266 190 I HN -0.017 nan 8.210 nan 0.000 0.434 191 F N 5.224 125.179 119.950 0.010 0.000 2.631 191 F HA 0.616 5.142 4.527 -0.001 0.000 0.328 191 F C -2.320 173.486 175.800 0.009 0.000 1.067 191 F CA -2.623 55.386 58.000 0.015 0.000 0.969 191 F CB 0.752 39.761 39.000 0.015 0.000 1.332 191 F HN 0.177 nan 8.300 nan 0.000 0.490 192 P HA 0.136 nan 4.420 nan 0.000 0.269 192 P C -0.531 176.826 177.300 0.095 0.000 1.215 192 P CA -0.247 62.920 63.100 0.111 0.000 0.780 192 P CB 0.336 32.100 31.700 0.107 0.000 0.898 193 T N -0.700 113.880 114.554 0.044 0.000 2.909 193 T HA 0.738 5.087 4.350 -0.001 0.000 0.286 193 T C -0.280 174.430 174.700 0.017 0.000 1.002 193 T CA -0.634 61.474 62.100 0.014 0.000 1.074 193 T CB 1.012 69.855 68.868 -0.042 0.000 0.984 193 T HN 0.458 nan 8.240 nan 0.000 0.495 194 A N 1.832 124.661 122.820 0.016 0.000 2.527 194 A HA 0.848 5.167 4.320 -0.001 0.000 0.293 194 A C -1.082 176.519 177.584 0.028 0.000 1.117 194 A CA -0.856 51.198 52.037 0.029 0.000 0.723 194 A CB 1.889 20.912 19.000 0.037 0.000 1.313 194 A HN 0.924 nan 8.150 nan 0.000 0.411 195 V N 0.922 120.866 119.914 0.051 0.000 2.888 195 V HA 0.526 4.646 4.120 -0.001 0.000 0.309 195 V C -0.982 175.166 176.094 0.089 0.000 1.114 195 V CA -0.292 62.044 62.300 0.060 0.000 0.940 195 V CB 1.975 33.839 31.823 0.069 0.000 1.021 195 V HN 0.759 nan 8.190 nan 0.000 0.426 196 I N 4.622 125.244 120.570 0.087 0.000 2.498 196 I HA 0.553 4.722 4.170 -0.001 0.000 0.290 196 I C -1.073 175.114 176.117 0.118 0.000 1.032 196 I CA -0.537 60.843 61.300 0.134 0.000 1.073 196 I CB 2.161 40.231 38.000 0.116 0.000 1.251 196 I HN 0.433 nan 8.210 nan 0.000 0.426 197 I N 5.729 126.393 120.570 0.157 0.000 2.436 197 I HA 0.387 4.557 4.170 -0.001 0.000 0.289 197 I C -0.811 175.324 176.117 0.031 0.000 1.010 197 I CA -0.484 60.872 61.300 0.094 0.000 1.098 197 I CB 1.760 39.858 38.000 0.165 0.000 1.266 197 I HN 0.559 nan 8.210 nan 0.000 0.434 198 D N 4.982 125.284 120.400 -0.163 0.000 2.781 198 D HA 0.379 5.019 4.640 -0.001 0.000 0.295 198 D C 0.672 176.474 176.300 -0.830 0.000 1.143 198 D CA -0.592 53.180 54.000 -0.380 0.000 1.076 198 D CB 1.323 42.081 40.800 -0.071 0.000 1.444 198 D HN 0.387 nan 8.370 nan 0.000 0.567 199 A N 0.024 122.424 122.820 -0.700 0.000 1.940 199 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 199 A C 1.564 179.106 177.584 -0.070 0.000 1.176 199 A CA 2.266 54.042 52.037 -0.436 0.000 0.631 199 A CB -0.970 17.985 19.000 -0.075 0.000 0.814 199 A HN 0.583 nan 8.150 nan 0.000 0.446 200 D N -1.398 118.954 120.400 -0.080 0.000 2.144 200 D HA 0.326 4.966 4.640 -0.001 0.000 0.199 200 D C 1.164 177.395 176.300 -0.115 0.000 0.984 200 D CA 1.833 55.812 54.000 -0.035 0.000 0.834 200 D CB -0.001 40.775 40.800 -0.041 0.000 0.955 200 D HN 0.697 nan 8.370 nan 0.000 0.465 201 G N -1.555 107.116 108.800 -0.215 0.000 2.369 201 G HA2 0.403 4.363 3.960 -0.001 0.000 0.293 201 G HA3 0.403 4.363 3.960 -0.001 0.000 0.293 201 G C -1.544 173.206 174.900 -0.250 0.000 1.301 201 G CA -0.417 44.405 45.100 -0.463 0.000 0.913 201 G HN 0.280 nan 8.290 nan 0.000 0.540 202 A N -0.687 121.990 122.820 -0.239 0.000 2.320 202 A HA 0.778 5.098 4.320 -0.001 0.000 0.287 202 A C 0.037 177.590 177.584 -0.052 0.000 1.181 202 A CA -0.167 51.825 52.037 -0.075 0.000 0.831 202 A CB 0.753 19.740 19.000 -0.022 0.000 1.102 202 A HN 1.815 nan 8.150 nan 0.000 0.513 203 V N 2.275 122.182 119.914 -0.012 0.000 2.925 203 V HA 0.319 4.438 4.120 -0.001 0.000 0.311 203 V C -0.641 175.460 176.094 0.013 0.000 1.104 203 V CA -1.093 61.203 62.300 -0.006 0.000 0.954 203 V CB 2.146 33.962 31.823 -0.013 0.000 1.022 203 V HN 0.877 nan 8.190 nan 0.000 0.427 204 D N 1.822 122.229 120.400 0.011 0.000 2.351 204 D HA 0.302 4.941 4.640 -0.001 0.000 0.251 204 D C -0.267 176.036 176.300 0.005 0.000 1.137 204 D CA 0.108 54.115 54.000 0.012 0.000 0.879 204 D CB 2.136 42.943 40.800 0.012 0.000 1.181 204 D HN 0.279 nan 8.370 nan 0.000 0.448 205 V N 4.989 124.906 119.914 0.005 0.000 2.555 205 V HA 0.129 4.248 4.120 -0.001 0.000 0.286 205 V C -1.837 174.249 176.094 -0.014 0.000 1.044 205 V CA -1.287 61.010 62.300 -0.005 0.000 1.026 205 V CB 0.774 32.596 31.823 -0.002 0.000 0.981 205 V HN 0.412 nan 8.190 nan 0.000 0.480 206 P HA 0.096 nan 4.420 nan 0.000 0.268 206 P C 0.824 178.091 177.300 -0.054 0.000 1.205 206 P CA -0.085 62.995 63.100 -0.034 0.000 0.771 206 P CB 0.715 32.392 31.700 -0.039 0.000 0.858 207 E N 1.241 121.408 120.200 -0.054 0.000 2.110 207 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 207 E C 1.319 177.800 176.600 -0.199 0.000 0.988 207 E CA 1.444 57.791 56.400 -0.088 0.000 0.804 207 E CB -0.032 29.646 29.700 -0.037 0.000 0.745 207 E HN 0.404 nan 8.360 nan 0.000 0.458 208 S N 0.544 116.152 115.700 -0.154 0.000 2.370 208 S HA -0.211 4.258 4.470 -0.001 0.000 0.226 208 S C 1.895 176.385 174.600 -0.184 0.000 1.033 208 S CA 1.358 59.451 58.200 -0.178 0.000 1.011 208 S CB -0.319 62.817 63.200 -0.106 0.000 0.852 208 S HN 0.259 nan 8.310 nan 0.000 0.457 209 R N 1.106 121.526 120.500 -0.133 0.000 2.075 209 R HA 0.043 4.383 4.340 -0.001 0.000 0.232 209 R C 2.133 178.354 176.300 -0.132 0.000 1.126 209 R CA 1.224 57.257 56.100 -0.111 0.000 0.963 209 R CB -0.393 29.862 30.300 -0.076 0.000 0.858 209 R HN 0.410 nan 8.270 nan 0.000 0.435 210 I N 0.544 121.026 120.570 -0.148 0.000 2.226 210 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 210 I C 2.515 178.490 176.117 -0.237 0.000 1.100 210 I CA 1.198 62.420 61.300 -0.129 0.000 1.374 210 I CB -0.441 37.517 38.000 -0.069 0.000 1.057 210 I HN 0.278 nan 8.210 nan 0.000 0.413 211 A N 0.333 122.823 122.820 -0.551 0.000 1.902 211 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 211 A C 2.317 179.717 177.584 -0.306 0.000 1.181 211 A CA 1.831 53.332 52.037 -0.894 0.000 0.623 211 A CB -0.608 17.673 19.000 -1.198 0.000 0.818 211 A HN 0.458 nan 8.150 nan 0.000 0.443 212 E N -0.328 119.744 120.200 -0.212 0.000 2.077 212 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 212 E C 1.951 178.508 176.600 -0.071 0.000 0.989 212 E CA 0.984 57.318 56.400 -0.110 0.000 0.800 212 E CB -0.178 29.465 29.700 -0.094 0.000 0.746 212 E HN 0.654 nan 8.360 nan 0.000 0.452 213 L N 0.092 121.272 121.223 -0.072 0.000 2.046 213 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 213 L C 2.603 179.463 176.870 -0.018 0.000 1.077 213 L CA 1.028 55.843 54.840 -0.042 0.000 0.747 213 L CB -0.467 41.573 42.059 -0.031 0.000 0.896 213 L HN 0.188 nan 8.230 nan 0.000 0.432 214 A N 0.097 122.940 122.820 0.039 0.000 1.877 214 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 214 A C 2.392 180.013 177.584 0.061 0.000 1.186 214 A CA 1.376 53.485 52.037 0.119 0.000 0.620 214 A CB -0.444 18.790 19.000 0.390 0.000 0.822 214 A HN 0.298 nan 8.150 nan 0.000 0.443 215 R N -0.633 119.912 120.500 0.076 0.000 2.075 215 R HA -0.056 4.284 4.340 -0.001 0.000 0.232 215 R C 2.488 178.778 176.300 -0.017 0.000 1.126 215 R CA 1.131 57.257 56.100 0.044 0.000 0.963 215 R CB -0.455 29.872 30.300 0.045 0.000 0.858 215 R HN 0.515 nan 8.270 nan 0.000 0.435 216 A N 1.301 124.100 122.820 -0.035 0.000 1.902 216 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 216 A C 2.139 179.674 177.584 -0.081 0.000 1.181 216 A CA 1.161 53.168 52.037 -0.050 0.000 0.623 216 A CB -0.450 18.520 19.000 -0.050 0.000 0.818 216 A HN 0.178 nan 8.150 nan 0.000 0.443 217 I N -0.737 119.762 120.570 -0.118 0.000 2.179 217 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 217 I C 2.363 178.312 176.117 -0.279 0.000 1.088 217 I CA 1.322 62.492 61.300 -0.216 0.000 1.357 217 I CB -0.272 37.539 38.000 -0.314 0.000 1.051 217 I HN 0.327 nan 8.210 nan 0.000 0.409 218 I N 0.749 121.171 120.570 -0.246 0.000 2.090 218 I HA -0.322 3.848 4.170 -0.001 0.000 0.236 218 I C 2.449 178.512 176.117 -0.090 0.000 1.064 218 I CA 1.709 62.903 61.300 -0.177 0.000 1.324 218 I CB -0.361 37.614 38.000 -0.041 0.000 1.044 218 I HN 0.173 nan 8.210 nan 0.000 0.399 219 E N 0.004 120.172 120.200 -0.054 0.000 2.130 219 E HA -0.284 4.066 4.350 -0.001 0.000 0.196 219 E C 2.153 178.729 176.600 -0.040 0.000 0.998 219 E CA 1.630 58.010 56.400 -0.033 0.000 0.806 219 E CB -0.246 29.441 29.700 -0.022 0.000 0.738 219 E HN 0.400 nan 8.360 nan 0.000 0.459 220 S N 0.166 115.829 115.700 -0.061 0.000 2.469 220 S HA -0.118 4.352 4.470 -0.001 0.000 0.238 220 S C 1.493 176.063 174.600 -0.050 0.000 0.998 220 S CA 0.846 59.012 58.200 -0.056 0.000 0.957 220 S CB 0.024 63.181 63.200 -0.071 0.000 0.764 220 S HN 0.159 nan 8.310 nan 0.000 0.514 221 R N 0.380 120.846 120.500 -0.057 0.000 2.543 221 R HA 0.361 4.701 4.340 -0.001 0.000 0.323 221 R C -0.062 176.235 176.300 -0.005 0.000 1.002 221 R CA -0.117 55.965 56.100 -0.030 0.000 1.106 221 R CB 0.794 31.072 30.300 -0.036 0.000 1.280 221 R HN 0.225 nan 8.270 nan 0.000 0.549 222 S N 0.000 115.695 115.700 -0.009 0.000 2.498 222 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 222 S CA 0.000 58.201 58.200 0.002 0.000 1.107 222 S CB 0.000 63.202 63.200 0.003 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517