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 1jll_1_D DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNCPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGHAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTVL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.671 174.600 0.118 0.000 1.055 1 S CA 0.000 58.276 58.200 0.126 0.000 1.107 1 S CB 0.000 63.253 63.200 0.089 0.000 0.593 2 I N -1.875 118.754 120.570 0.099 0.000 3.191 2 I HA 0.643 4.812 4.170 -0.001 0.000 0.313 2 I C 0.829 176.933 176.117 -0.022 0.000 1.193 2 I CA -1.548 59.756 61.300 0.007 0.000 0.968 2 I CB 1.275 39.206 38.000 -0.115 0.000 1.262 2 I HN 0.883 nan 8.210 nan 0.000 0.456 3 L N 0.534 121.723 121.223 -0.057 0.000 5.009 3 L HA -0.303 4.036 4.340 -0.001 0.000 0.408 3 L C 0.338 177.188 176.870 -0.033 0.000 1.957 3 L CA 2.379 57.185 54.840 -0.058 0.000 1.825 3 L CB -1.519 40.493 42.059 -0.078 0.000 1.695 3 L HN 0.822 nan 8.230 nan 0.000 0.623 4 I N -2.806 117.755 120.570 -0.015 0.000 2.994 4 I HA 0.800 4.970 4.170 -0.001 0.000 0.306 4 I C -1.269 174.857 176.117 0.015 0.000 1.195 4 I CA -0.714 60.583 61.300 -0.005 0.000 1.001 4 I CB 2.329 40.322 38.000 -0.012 0.000 1.244 4 I HN 0.179 nan 8.210 nan 0.000 0.437 5 D N 1.186 121.598 120.400 0.021 0.000 2.768 5 D HA 0.221 4.860 4.640 -0.001 0.000 0.327 5 D C 0.157 176.480 176.300 0.039 0.000 1.302 5 D CA -0.728 53.293 54.000 0.035 0.000 0.897 5 D CB 0.902 41.721 40.800 0.032 0.000 1.420 5 D HN 0.717 nan 8.370 nan 0.000 0.494 6 K N -0.549 119.878 120.400 0.045 0.000 2.286 6 K HA -0.175 4.145 4.320 -0.001 0.000 0.203 6 K C 0.495 177.115 176.600 0.033 0.000 1.045 6 K CA 1.263 57.577 56.287 0.045 0.000 0.935 6 K CB -0.453 32.069 32.500 0.038 0.000 0.737 6 K HN 0.212 nan 8.250 nan 0.000 0.460 7 N N 0.672 119.387 118.700 0.025 0.000 2.405 7 N HA -0.020 4.719 4.740 -0.001 0.000 0.175 7 N C -0.195 175.322 175.510 0.012 0.000 1.051 7 N CA 0.556 53.616 53.050 0.017 0.000 0.899 7 N CB 0.064 38.559 38.487 0.012 0.000 1.000 7 N HN 0.150 nan 8.380 nan 0.000 0.451 8 T N 2.465 117.026 114.554 0.012 0.000 2.822 8 T HA -0.001 4.348 4.350 -0.001 0.000 0.288 8 T C 0.479 175.183 174.700 0.006 0.000 0.991 8 T CA 0.588 62.691 62.100 0.004 0.000 1.176 8 T CB 0.497 69.367 68.868 0.003 0.000 0.951 8 T HN -0.001 nan 8.240 nan 0.000 0.526 9 K N 2.724 123.122 120.400 -0.002 0.000 2.211 9 K HA 0.539 4.859 4.320 -0.001 0.000 0.275 9 K C -0.739 175.854 176.600 -0.012 0.000 1.024 9 K CA -0.704 55.581 56.287 -0.003 0.000 0.887 9 K CB 1.582 34.077 32.500 -0.009 0.000 1.084 9 K HN 0.298 nan 8.250 nan 0.000 0.463 10 V N 4.977 124.886 119.914 -0.009 0.000 2.540 10 V HA 0.469 4.589 4.120 -0.001 0.000 0.302 10 V C 0.043 176.115 176.094 -0.037 0.000 1.035 10 V CA -0.997 61.294 62.300 -0.015 0.000 0.873 10 V CB 1.378 33.206 31.823 0.007 0.000 0.992 10 V HN 0.666 nan 8.190 nan 0.000 0.428 11 I N 1.076 121.615 120.570 -0.051 0.000 2.863 11 I HA 0.809 4.979 4.170 -0.001 0.000 0.311 11 I C -0.484 175.594 176.117 -0.065 0.000 1.026 11 I CA -0.499 60.746 61.300 -0.093 0.000 1.077 11 I CB 1.954 39.904 38.000 -0.085 0.000 1.262 11 I HN 0.644 nan 8.210 nan 0.000 0.461 12 C N 3.467 122.691 119.300 -0.127 0.000 2.396 12 C HA 0.441 4.900 4.460 -0.001 0.000 0.321 12 C C -0.295 174.767 174.990 0.119 0.000 1.233 12 C CA -0.180 58.867 59.018 0.049 0.000 1.440 12 C CB 1.165 29.018 27.740 0.189 0.000 2.110 12 C HN 0.881 nan 8.230 nan 0.000 0.473 13 Q N 2.970 122.864 119.800 0.157 0.000 2.274 13 Q HA 0.467 4.807 4.340 -0.001 0.000 0.256 13 Q C 0.906 177.046 176.000 0.233 0.000 0.927 13 Q CA 0.563 56.457 55.803 0.153 0.000 0.939 13 Q CB 1.488 30.279 28.738 0.089 0.000 1.201 13 Q HN 1.241 nan 8.270 nan 0.000 0.426 14 G N 2.349 111.277 108.800 0.214 0.000 2.182 14 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.248 14 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.248 14 G C 0.074 175.124 174.900 0.250 0.000 1.042 14 G CA 0.215 45.438 45.100 0.204 0.000 0.775 14 G HN 0.729 nan 8.290 nan 0.000 0.501 15 F N 1.693 121.686 119.950 0.072 0.000 2.186 15 F HA 0.020 4.547 4.527 -0.001 0.000 0.299 15 F C 2.518 178.246 175.800 -0.120 0.000 1.090 15 F CA 2.407 60.437 58.000 0.050 0.000 1.307 15 F CB -0.141 38.913 39.000 0.089 0.000 1.019 15 F HN 0.355 nan 8.300 nan 0.000 0.489 16 T N -1.502 112.863 114.554 -0.314 0.000 3.272 16 T HA 0.391 4.741 4.350 -0.001 0.000 0.250 16 T C 0.899 175.407 174.700 -0.320 0.000 1.082 16 T CA 0.118 61.793 62.100 -0.709 0.000 0.968 16 T CB -0.915 67.645 68.868 -0.514 0.000 1.015 16 T HN 0.276 nan 8.240 nan 0.000 0.563 17 G N 0.316 109.026 108.800 -0.150 0.000 2.511 17 G HA2 0.470 4.430 3.960 -0.001 0.000 0.316 17 G HA3 0.470 4.430 3.960 -0.001 0.000 0.316 17 G C 0.747 175.622 174.900 -0.040 0.000 1.210 17 G CA -0.482 44.587 45.100 -0.053 0.000 0.969 17 G HN 0.179 nan 8.290 nan 0.000 0.492 18 S N -0.110 115.586 115.700 -0.007 0.000 2.359 18 S HA -0.169 4.301 4.470 -0.001 0.000 0.222 18 S C 2.374 176.976 174.600 0.004 0.000 1.038 18 S CA 1.291 59.491 58.200 -0.000 0.000 1.051 18 S CB -0.234 62.969 63.200 0.005 0.000 0.944 18 S HN 0.561 nan 8.310 nan 0.000 0.433 19 Q N 0.534 120.345 119.800 0.018 0.000 2.167 19 Q HA 0.041 4.380 4.340 -0.001 0.000 0.202 19 Q C 2.444 178.253 176.000 -0.318 0.000 0.970 19 Q CA 1.386 57.194 55.803 0.008 0.000 0.855 19 Q CB -0.996 27.843 28.738 0.169 0.000 0.911 19 Q HN 0.620 nan 8.270 nan 0.000 0.438 20 G N 0.088 108.692 108.800 -0.325 0.000 2.394 20 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.215 20 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.215 20 G C 1.470 176.263 174.900 -0.178 0.000 1.165 20 G CA 1.247 46.105 45.100 -0.403 0.000 0.784 20 G HN 0.310 nan 8.290 nan 0.000 0.535 21 T N 0.993 115.481 114.554 -0.109 0.000 2.643 21 T HA -0.132 4.218 4.350 -0.001 0.000 0.264 21 T C 1.940 176.578 174.700 -0.103 0.000 1.045 21 T CA 1.204 63.271 62.100 -0.056 0.000 1.155 21 T CB -0.373 68.522 68.868 0.043 0.000 0.863 21 T HN 0.184 nan 8.240 nan 0.000 0.420 22 F N 2.051 121.863 119.950 -0.231 0.000 2.065 22 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 22 F C 2.438 178.012 175.800 -0.377 0.000 1.112 22 F CA 1.585 59.397 58.000 -0.314 0.000 1.212 22 F CB -0.566 38.185 39.000 -0.414 0.000 0.975 22 F HN 0.294 nan 8.300 nan 0.000 0.476 23 H N -1.175 117.670 119.070 -0.375 0.000 2.529 23 H HA 0.048 4.603 4.556 -0.001 0.000 0.277 23 H C 2.458 177.662 175.328 -0.205 0.000 0.999 23 H CA 1.115 56.932 56.048 -0.384 0.000 1.256 23 H CB -0.255 29.380 29.762 -0.212 0.000 1.402 23 H HN 0.278 nan 8.280 nan 0.000 0.566 24 S N 0.330 115.996 115.700 -0.057 0.000 2.377 24 S HA -0.082 4.388 4.470 -0.001 0.000 0.223 24 S C 1.970 176.569 174.600 -0.002 0.000 1.030 24 S CA 0.542 58.802 58.200 0.100 0.000 0.970 24 S CB 0.155 63.555 63.200 0.333 0.000 0.830 24 S HN 0.483 nan 8.310 nan 0.000 0.473 25 E N 0.777 120.902 120.200 -0.125 0.000 2.130 25 E HA -0.200 4.150 4.350 -0.001 0.000 0.196 25 E C 2.279 178.791 176.600 -0.146 0.000 0.998 25 E CA 1.041 57.356 56.400 -0.141 0.000 0.806 25 E CB -0.025 29.563 29.700 -0.186 0.000 0.738 25 E HN 0.338 nan 8.360 nan 0.000 0.459 26 Q N -0.145 119.504 119.800 -0.251 0.000 2.020 26 Q HA -0.069 4.271 4.340 -0.001 0.000 0.198 26 Q C 2.240 178.240 176.000 -0.000 0.000 0.974 26 Q CA 1.458 57.165 55.803 -0.160 0.000 0.829 26 Q CB -0.648 27.954 28.738 -0.227 0.000 0.894 26 Q HN 0.280 nan 8.270 nan 0.000 0.433 27 A N 0.920 123.751 122.820 0.019 0.000 1.908 27 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 27 A C 2.248 179.898 177.584 0.109 0.000 1.181 27 A CA 1.198 53.278 52.037 0.073 0.000 0.627 27 A CB -0.767 18.282 19.000 0.082 0.000 0.818 27 A HN 0.311 nan 8.150 nan 0.000 0.445 28 I N -0.245 120.372 120.570 0.078 0.000 2.099 28 I HA -0.324 3.846 4.170 -0.001 0.000 0.239 28 I C 2.918 179.081 176.117 0.077 0.000 1.066 28 I CA 1.322 62.666 61.300 0.075 0.000 1.324 28 I CB -0.381 37.651 38.000 0.054 0.000 1.037 28 I HN 0.355 nan 8.210 nan 0.000 0.401 29 A N -0.738 122.119 122.820 0.061 0.000 2.131 29 A HA -0.270 4.050 4.320 -0.001 0.000 0.220 29 A C 2.063 179.704 177.584 0.096 0.000 1.158 29 A CA 1.282 53.355 52.037 0.059 0.000 0.665 29 A CB -0.891 18.134 19.000 0.042 0.000 0.795 29 A HN 0.625 nan 8.150 nan 0.000 0.460 30 Y N -0.487 119.820 120.300 0.012 0.000 2.466 30 Y HA 0.335 4.885 4.550 -0.001 0.000 0.272 30 Y C 1.585 177.496 175.900 0.018 0.000 1.169 30 Y CA 0.439 58.551 58.100 0.020 0.000 1.285 30 Y CB -0.014 38.458 38.460 0.019 0.000 1.078 30 Y HN 0.428 nan 8.280 nan 0.000 0.523 31 G N -0.364 108.496 108.800 0.101 0.000 2.217 31 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.246 31 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.246 31 G C 0.501 175.467 174.900 0.110 0.000 0.990 31 G CA 0.288 45.424 45.100 0.061 0.000 0.627 31 G HN 0.344 nan 8.290 nan 0.000 0.522 32 T N 1.669 116.330 114.554 0.179 0.000 2.933 32 T HA 0.246 4.596 4.350 -0.001 0.000 0.306 32 T C 0.881 175.631 174.700 0.083 0.000 1.045 32 T CA 0.660 62.838 62.100 0.131 0.000 1.143 32 T CB 0.602 69.538 68.868 0.113 0.000 1.003 32 T HN 0.330 nan 8.240 nan 0.000 0.540 33 K N 3.639 124.075 120.400 0.061 0.000 2.480 33 K HA 0.131 4.450 4.320 -0.001 0.000 0.241 33 K C 0.096 176.717 176.600 0.034 0.000 1.261 33 K CA -0.246 56.067 56.287 0.043 0.000 1.193 33 K CB -0.002 32.517 32.500 0.031 0.000 1.598 33 K HN 0.382 nan 8.250 nan 0.000 0.278 34 M N 2.290 121.916 119.600 0.043 0.000 2.364 34 M HA -0.019 4.461 4.480 -0.001 0.000 0.342 34 M C 1.164 177.471 176.300 0.012 0.000 1.601 34 M CA 0.294 55.609 55.300 0.025 0.000 1.156 34 M CB 0.400 33.038 32.600 0.063 0.000 1.912 34 M HN 0.173 nan 8.290 nan 0.000 0.460 35 V N 0.998 120.906 119.914 -0.010 0.000 3.647 35 V HA 0.623 4.743 4.120 -0.001 0.000 0.279 35 V C 0.790 176.896 176.094 0.020 0.000 1.314 35 V CA 0.593 62.900 62.300 0.011 0.000 1.125 35 V CB -0.509 31.320 31.823 0.011 0.000 0.907 35 V HN 0.966 nan 8.190 nan 0.000 0.434 36 G N -1.428 107.325 108.800 -0.079 0.000 2.359 36 G HA2 0.531 4.491 3.960 -0.001 0.000 0.293 36 G HA3 0.531 4.491 3.960 -0.001 0.000 0.293 36 G C -0.648 173.966 174.900 -0.477 0.000 1.300 36 G CA -0.011 44.997 45.100 -0.152 0.000 0.888 36 G HN 1.040 nan 8.290 nan 0.000 0.541 37 G N -1.877 106.643 108.800 -0.467 0.000 2.690 37 G HA2 0.756 4.716 3.960 -0.001 0.000 0.291 37 G HA3 0.756 4.716 3.960 -0.001 0.000 0.291 37 G C -1.532 173.422 174.900 0.092 0.000 1.403 37 G CA -0.185 44.644 45.100 -0.453 0.000 0.864 37 G HN 1.413 nan 8.290 nan 0.000 0.480 38 V N 0.260 120.251 119.914 0.128 0.000 2.448 38 V HA 0.764 4.883 4.120 -0.001 0.000 0.295 38 V C -0.251 175.931 176.094 0.146 0.000 1.025 38 V CA -0.565 61.836 62.300 0.168 0.000 0.859 38 V CB 1.663 33.552 31.823 0.110 0.000 0.988 38 V HN 0.767 nan 8.190 nan 0.000 0.431 39 T N 6.300 120.925 114.554 0.118 0.000 3.186 39 T HA 0.351 4.700 4.350 -0.001 0.000 0.320 39 T C -2.877 171.843 174.700 0.033 0.000 0.955 39 T CA -1.018 61.120 62.100 0.064 0.000 1.030 39 T CB 1.915 70.809 68.868 0.043 0.000 1.013 39 T HN 0.369 nan 8.240 nan 0.000 0.454 40 P HA 0.235 nan 4.420 nan 0.000 0.261 40 P C 1.094 178.385 177.300 -0.015 0.000 1.183 40 P CA 1.242 64.341 63.100 -0.002 0.000 0.761 40 P CB 0.317 32.001 31.700 -0.027 0.000 0.785 41 G N 3.274 112.072 108.800 -0.005 0.000 2.254 41 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.225 41 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.225 41 G C 0.654 175.547 174.900 -0.011 0.000 1.003 41 G CA -0.165 44.927 45.100 -0.013 0.000 0.622 41 G HN 0.528 nan 8.290 nan 0.000 0.507 42 K N 1.025 121.421 120.400 -0.007 0.000 2.514 42 K HA 0.428 4.747 4.320 -0.001 0.000 0.207 42 K C 1.163 177.755 176.600 -0.013 0.000 1.035 42 K CA 0.161 56.440 56.287 -0.014 0.000 1.113 42 K CB 0.983 33.468 32.500 -0.024 0.000 0.846 42 K HN 0.405 nan 8.250 nan 0.000 0.491 43 G N -0.361 108.439 108.800 0.000 0.000 2.491 43 G HA2 0.357 4.317 3.960 -0.001 0.000 0.242 43 G HA3 0.357 4.317 3.960 -0.001 0.000 0.242 43 G C 0.918 175.789 174.900 -0.048 0.000 1.266 43 G CA 0.432 45.527 45.100 -0.008 0.000 0.844 43 G HN 0.335 nan 8.290 nan 0.000 0.571 44 G N 0.314 109.041 108.800 -0.121 0.000 2.195 44 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.246 44 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.246 44 G C 0.739 175.584 174.900 -0.092 0.000 0.984 44 G CA 1.230 46.269 45.100 -0.101 0.000 0.633 44 G HN 1.727 nan 8.290 nan 0.000 0.525 45 T N -1.367 113.135 114.554 -0.086 0.000 2.893 45 T HA 0.798 5.148 4.350 -0.001 0.000 0.279 45 T C 0.179 174.851 174.700 -0.047 0.000 0.991 45 T CA 0.609 62.682 62.100 -0.046 0.000 0.950 45 T CB 2.037 70.894 68.868 -0.019 0.000 1.223 45 T HN 1.240 nan 8.240 nan 0.000 0.585 46 T N -1.119 113.443 114.554 0.012 0.000 2.903 46 T HA 0.644 4.994 4.350 -0.001 0.000 0.299 46 T C -1.370 173.421 174.700 0.153 0.000 1.093 46 T CA -0.796 61.341 62.100 0.061 0.000 1.002 46 T CB 1.519 70.403 68.868 0.026 0.000 1.127 46 T HN 1.125 nan 8.240 nan 0.000 0.488 47 H N 1.116 120.240 119.070 0.089 0.000 2.947 47 H HA 0.496 5.052 4.556 -0.001 0.000 0.354 47 H C 0.171 175.535 175.328 0.060 0.000 1.085 47 H CA -1.039 55.010 56.048 0.002 0.000 1.253 47 H CB 0.759 30.454 29.762 -0.112 0.000 1.757 47 H HN 0.836 nan 8.280 nan 0.000 0.523 48 L N 4.324 125.323 121.223 -0.374 0.000 3.843 48 L HA -0.285 4.055 4.340 -0.001 0.000 0.411 48 L C 1.228 178.097 176.870 -0.002 0.000 1.205 48 L CA 0.931 55.646 54.840 -0.209 0.000 0.945 48 L CB -1.844 40.117 42.059 -0.164 0.000 1.929 48 L HN 1.167 nan 8.230 nan 0.000 0.934 49 G N -0.813 107.991 108.800 0.006 0.000 2.196 49 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.268 49 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.268 49 G C 0.304 175.246 174.900 0.069 0.000 0.975 49 G CA 0.921 46.041 45.100 0.032 0.000 0.648 49 G HN 0.386 nan 8.290 nan 0.000 0.538 50 L N 1.254 122.559 121.223 0.137 0.000 2.358 50 L HA 0.562 4.902 4.340 -0.001 0.000 0.268 50 L C -1.755 175.174 176.870 0.099 0.000 1.032 50 L CA -2.463 52.455 54.840 0.129 0.000 0.805 50 L CB 1.752 43.909 42.059 0.163 0.000 1.253 50 L HN -0.085 nan 8.230 nan 0.000 0.452 51 P HA 0.166 nan 4.420 nan 0.000 0.282 51 P C -1.067 176.050 177.300 -0.306 0.000 1.249 51 P CA -0.273 62.706 63.100 -0.202 0.000 0.806 51 P CB 1.749 33.279 31.700 -0.284 0.000 0.984 52 V N 4.289 123.973 119.914 -0.383 0.000 2.384 52 V HA 0.373 4.493 4.120 -0.001 0.000 0.287 52 V C -0.155 175.673 176.094 -0.443 0.000 1.020 52 V CA -0.252 61.921 62.300 -0.213 0.000 0.850 52 V CB 0.338 32.182 31.823 0.036 0.000 0.987 52 V HN 0.365 nan 8.190 nan 0.000 0.436 53 F N 2.639 122.607 119.950 0.030 0.000 2.507 53 F HA 0.531 5.058 4.527 -0.000 0.000 0.327 53 F C 1.349 177.157 175.800 0.012 0.000 1.068 53 F CA -0.934 57.074 58.000 0.013 0.000 0.965 53 F CB 1.077 40.075 39.000 -0.004 0.000 1.192 53 F HN 0.285 nan 8.300 nan 0.000 0.476 54 N N -0.311 118.514 118.700 0.209 0.000 2.270 54 N HA -0.058 4.682 4.740 -0.001 0.000 0.181 54 N C 0.431 175.997 175.510 0.093 0.000 1.016 54 N CA 1.109 54.226 53.050 0.111 0.000 0.870 54 N CB 0.025 38.558 38.487 0.077 0.000 0.979 54 N HN 0.767 nan 8.380 nan 0.000 0.431 55 T N -3.835 110.781 114.554 0.103 0.000 2.896 55 T HA 0.390 4.740 4.350 -0.001 0.000 0.297 55 T C 1.155 175.854 174.700 -0.001 0.000 1.108 55 T CA -0.807 61.317 62.100 0.040 0.000 1.004 55 T CB 1.630 70.508 68.868 0.016 0.000 1.159 55 T HN -0.246 nan 8.240 nan 0.000 0.499 56 V N 1.784 121.684 119.914 -0.023 0.000 2.626 56 V HA -0.056 4.064 4.120 -0.001 0.000 0.252 56 V C 2.899 178.920 176.094 -0.121 0.000 1.067 56 V CA 1.528 63.789 62.300 -0.065 0.000 1.081 56 V CB -0.938 30.859 31.823 -0.043 0.000 0.686 56 V HN 0.842 nan 8.190 nan 0.000 0.468 57 R N 0.030 120.474 120.500 -0.092 0.000 2.066 57 R HA -0.146 4.194 4.340 -0.001 0.000 0.232 57 R C 2.392 178.594 176.300 -0.164 0.000 1.131 57 R CA 1.679 57.717 56.100 -0.105 0.000 0.955 57 R CB -0.278 29.984 30.300 -0.063 0.000 0.851 57 R HN 0.593 nan 8.270 nan 0.000 0.432 58 E N 0.173 120.279 120.200 -0.156 0.000 2.097 58 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 58 E C 1.992 178.207 176.600 -0.642 0.000 1.000 58 E CA 1.331 57.602 56.400 -0.214 0.000 0.804 58 E CB -0.131 29.555 29.700 -0.022 0.000 0.740 58 E HN 0.384 nan 8.360 nan 0.000 0.454 59 A N 0.830 123.150 122.820 -0.834 0.000 1.858 59 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 59 A C 2.511 179.709 177.584 -0.643 0.000 1.190 59 A CA 1.318 52.610 52.037 -1.242 0.000 0.617 59 A CB -0.703 17.932 19.000 -0.609 0.000 0.827 59 A HN 0.130 nan 8.150 nan 0.000 0.443 60 V N -0.083 119.617 119.914 -0.358 0.000 2.490 60 V HA -0.228 3.892 4.120 -0.001 0.000 0.250 60 V C 2.988 178.968 176.094 -0.189 0.000 1.061 60 V CA 1.828 63.999 62.300 -0.216 0.000 1.064 60 V CB -1.237 30.500 31.823 -0.145 0.000 0.670 60 V HN 0.628 nan 8.190 nan 0.000 0.461 61 A N 0.241 122.936 122.820 -0.207 0.000 1.855 61 A HA -0.066 4.254 4.320 -0.001 0.000 0.215 61 A C 2.401 179.907 177.584 -0.130 0.000 1.191 61 A CA 1.898 53.852 52.037 -0.139 0.000 0.613 61 A CB -0.854 18.075 19.000 -0.118 0.000 0.829 61 A HN 0.562 nan 8.150 nan 0.000 0.442 62 A N -1.055 121.643 122.820 -0.204 0.000 2.067 62 A HA 0.028 4.348 4.320 -0.001 0.000 0.219 62 A C 2.109 179.667 177.584 -0.045 0.000 1.158 62 A CA 2.389 54.372 52.037 -0.091 0.000 0.661 62 A CB -0.662 18.321 19.000 -0.029 0.000 0.801 62 A HN 0.905 nan 8.150 nan 0.000 0.452 63 T N -7.095 107.394 114.554 -0.108 0.000 3.009 63 T HA 0.415 4.764 4.350 -0.001 0.000 0.267 63 T C 1.399 176.069 174.700 -0.051 0.000 0.942 63 T CA 1.077 63.147 62.100 -0.049 0.000 0.883 63 T CB 0.140 68.984 68.868 -0.041 0.000 1.192 63 T HN 1.690 nan 8.240 nan 0.000 0.524 64 G N 2.021 110.777 108.800 -0.072 0.000 2.168 64 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.263 64 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.263 64 G C 0.483 175.352 174.900 -0.052 0.000 0.977 64 G CA 0.133 45.200 45.100 -0.054 0.000 0.659 64 G HN 1.439 nan 8.290 nan 0.000 0.533 65 A N -0.030 122.751 122.820 -0.064 0.000 2.561 65 A HA 0.528 4.847 4.320 -0.001 0.000 0.234 65 A C 1.572 179.123 177.584 -0.055 0.000 1.055 65 A CA 1.853 53.856 52.037 -0.057 0.000 0.756 65 A CB 0.188 19.145 19.000 -0.072 0.000 0.986 65 A HN 1.584 nan 8.150 nan 0.000 0.505 66 T N -1.074 113.454 114.554 -0.043 0.000 2.959 66 T HA 0.560 4.910 4.350 -0.001 0.000 0.254 66 T C 0.464 175.138 174.700 -0.042 0.000 1.003 66 T CA 0.590 62.665 62.100 -0.042 0.000 0.950 66 T CB 0.071 68.919 68.868 -0.034 0.000 1.090 66 T HN 1.497 nan 8.240 nan 0.000 0.503 67 A N 0.783 123.580 122.820 -0.039 0.000 2.374 67 A HA 0.837 5.156 4.320 -0.001 0.000 0.317 67 A C -0.489 177.072 177.584 -0.038 0.000 1.094 67 A CA -0.748 51.265 52.037 -0.039 0.000 0.765 67 A CB 1.984 20.964 19.000 -0.033 0.000 1.268 67 A HN 0.247 nan 8.150 nan 0.000 0.438 68 S N 0.195 115.872 115.700 -0.039 0.000 2.538 68 S HA 0.609 5.079 4.470 -0.001 0.000 0.288 68 S C -1.562 173.017 174.600 -0.034 0.000 1.108 68 S CA -0.439 57.741 58.200 -0.032 0.000 0.971 68 S CB 1.504 64.683 63.200 -0.034 0.000 1.041 68 S HN 1.571 nan 8.310 nan 0.000 0.483 69 V N 6.483 126.392 119.914 -0.008 0.000 2.417 69 V HA 0.621 4.740 4.120 -0.001 0.000 0.291 69 V C -0.888 175.180 176.094 -0.044 0.000 1.024 69 V CA -0.709 61.565 62.300 -0.043 0.000 0.861 69 V CB 1.195 33.039 31.823 0.034 0.000 0.985 69 V HN 0.888 nan 8.190 nan 0.000 0.436 70 I N 7.295 127.756 120.570 -0.181 0.000 2.339 70 I HA 0.383 4.552 4.170 -0.001 0.000 0.290 70 I C -0.979 174.965 176.117 -0.288 0.000 0.994 70 I CA -0.224 61.000 61.300 -0.127 0.000 1.191 70 I CB 1.320 39.274 38.000 -0.077 0.000 1.343 70 I HN 0.641 nan 8.210 nan 0.000 0.458 71 Y N 5.308 125.665 120.300 0.095 0.000 2.634 71 Y HA 0.346 4.896 4.550 -0.000 0.000 0.292 71 Y C -0.144 175.823 175.900 0.112 0.000 0.996 71 Y CA -0.412 57.754 58.100 0.110 0.000 1.165 71 Y CB 0.779 39.328 38.460 0.148 0.000 1.194 71 Y HN 0.204 nan 8.280 nan 0.000 0.585 72 V N 2.254 122.284 119.914 0.193 0.000 2.481 72 V HA 0.358 4.478 4.120 -0.001 0.000 0.286 72 V C -2.096 174.116 176.094 0.197 0.000 1.042 72 V CA -2.413 60.006 62.300 0.199 0.000 0.928 72 V CB 1.619 33.548 31.823 0.177 0.000 0.986 72 V HN 0.111 nan 8.190 nan 0.000 0.462 73 P HA 0.082 nan 4.420 nan 0.000 0.267 73 P C 0.679 178.022 177.300 0.072 0.000 1.200 73 P CA 0.268 63.476 63.100 0.179 0.000 0.772 73 P CB 0.636 32.481 31.700 0.242 0.000 0.855 74 A N 5.774 128.591 122.820 -0.005 0.000 1.909 74 A HA -0.219 4.101 4.320 -0.001 0.000 0.221 74 A C -0.363 177.117 177.584 -0.173 0.000 1.223 74 A CA 2.314 54.311 52.037 -0.067 0.000 0.658 74 A CB -2.669 16.292 19.000 -0.064 0.000 0.831 74 A HN 0.531 nan 8.150 nan 0.000 0.462 75 P HA -0.148 nan 4.420 nan 0.000 0.216 75 P C 0.619 177.524 177.300 -0.657 0.000 1.150 75 P CA 1.286 64.007 63.100 -0.632 0.000 0.843 75 P CB -0.145 30.917 31.700 -1.063 0.000 0.787 76 F N -3.709 116.248 119.950 0.011 0.000 2.695 76 F HA 0.199 4.725 4.527 -0.001 0.000 0.303 76 F C 2.082 177.887 175.800 0.008 0.000 1.091 76 F CA -0.474 57.533 58.000 0.011 0.000 1.300 76 F CB -1.421 37.590 39.000 0.019 0.000 1.071 76 F HN -0.037 nan 8.300 nan 0.000 0.578 77 C N 0.785 120.137 119.300 0.087 0.000 2.429 77 C HA -0.168 4.291 4.460 -0.001 0.000 0.277 77 C C 3.001 178.010 174.990 0.032 0.000 1.262 77 C CA 1.384 60.436 59.018 0.057 0.000 1.733 77 C CB -0.733 27.014 27.740 0.011 0.000 2.010 77 C HN 0.570 nan 8.230 nan 0.000 0.483 78 K N 0.472 120.880 120.400 0.013 0.000 2.057 78 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 78 K C 1.656 178.270 176.600 0.022 0.000 1.049 78 K CA 2.253 58.542 56.287 0.004 0.000 0.931 78 K CB -0.424 32.071 32.500 -0.009 0.000 0.714 78 K HN 0.462 nan 8.250 nan 0.000 0.440 79 D N -0.103 120.328 120.400 0.052 0.000 2.149 79 D HA -0.118 4.522 4.640 -0.001 0.000 0.198 79 D C 1.690 178.019 176.300 0.050 0.000 0.990 79 D CA 1.417 55.453 54.000 0.060 0.000 0.839 79 D CB -0.012 40.851 40.800 0.106 0.000 0.948 79 D HN 0.140 nan 8.370 nan 0.000 0.460 80 S N -0.805 114.932 115.700 0.062 0.000 2.355 80 S HA -0.066 4.403 4.470 -0.001 0.000 0.222 80 S C 2.074 176.684 174.600 0.016 0.000 1.031 80 S CA 0.784 59.011 58.200 0.046 0.000 0.993 80 S CB -0.232 63.006 63.200 0.064 0.000 0.859 80 S HN 0.329 nan 8.310 nan 0.000 0.453 81 I N 1.334 121.907 120.570 0.005 0.000 2.361 81 I HA -0.151 4.018 4.170 -0.001 0.000 0.251 81 I C 1.892 178.000 176.117 -0.015 0.000 1.133 81 I CA 0.960 62.251 61.300 -0.015 0.000 1.413 81 I CB -0.307 37.678 38.000 -0.025 0.000 1.073 81 I HN 0.229 nan 8.210 nan 0.000 0.424 82 L N 0.230 121.449 121.223 -0.007 0.000 2.131 82 L HA -0.147 4.193 4.340 -0.001 0.000 0.206 82 L C 2.600 179.465 176.870 -0.009 0.000 1.087 82 L CA 1.130 55.965 54.840 -0.010 0.000 0.767 82 L CB -0.519 41.537 42.059 -0.004 0.000 0.917 82 L HN 0.309 nan 8.230 nan 0.000 0.441 83 E N 0.868 121.067 120.200 -0.002 0.000 2.077 83 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 83 E C 2.213 178.803 176.600 -0.016 0.000 0.989 83 E CA 1.277 57.674 56.400 -0.005 0.000 0.800 83 E CB 0.030 29.732 29.700 0.004 0.000 0.746 83 E HN 0.407 nan 8.360 nan 0.000 0.452 84 A N 1.368 124.177 122.820 -0.018 0.000 1.877 84 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 84 A C 2.229 179.793 177.584 -0.033 0.000 1.186 84 A CA 1.575 53.595 52.037 -0.028 0.000 0.620 84 A CB -0.730 18.253 19.000 -0.029 0.000 0.822 84 A HN 0.381 nan 8.150 nan 0.000 0.443 85 I N -0.453 120.099 120.570 -0.030 0.000 2.208 85 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 85 I C 2.263 178.361 176.117 -0.030 0.000 1.097 85 I CA 2.002 63.283 61.300 -0.032 0.000 1.363 85 I CB -0.542 37.439 38.000 -0.031 0.000 1.051 85 I HN 0.390 nan 8.210 nan 0.000 0.413 86 D N 1.121 121.506 120.400 -0.026 0.000 2.117 86 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 86 D C 2.023 178.304 176.300 -0.031 0.000 0.987 86 D CA 1.319 55.304 54.000 -0.025 0.000 0.829 86 D CB 0.071 40.859 40.800 -0.020 0.000 0.961 86 D HN 0.297 nan 8.370 nan 0.000 0.460 87 A N -1.234 121.564 122.820 -0.036 0.000 2.235 87 A HA 0.404 4.723 4.320 -0.001 0.000 0.208 87 A C 1.852 179.405 177.584 -0.051 0.000 1.172 87 A CA 1.210 53.219 52.037 -0.047 0.000 0.786 87 A CB -0.536 18.431 19.000 -0.056 0.000 0.804 87 A HN 0.455 nan 8.150 nan 0.000 0.479 88 G N -1.040 107.734 108.800 -0.044 0.000 2.234 88 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.235 88 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.235 88 G C 0.197 175.070 174.900 -0.046 0.000 0.997 88 G CA -0.050 45.023 45.100 -0.044 0.000 0.623 88 G HN 0.335 nan 8.290 nan 0.000 0.514 89 I N 1.203 121.743 120.570 -0.050 0.000 2.906 89 I HA 0.018 4.188 4.170 -0.001 0.000 0.302 89 I C 1.389 177.478 176.117 -0.046 0.000 1.220 89 I CA 0.949 62.219 61.300 -0.050 0.000 1.441 89 I CB 0.803 38.773 38.000 -0.050 0.000 1.336 89 I HN 0.087 nan 8.210 nan 0.000 0.565 90 K N 4.732 125.105 120.400 -0.045 0.000 2.354 90 K HA 0.217 4.536 4.320 -0.001 0.000 0.194 90 K C -0.140 176.430 176.600 -0.050 0.000 1.045 90 K CA 0.121 56.381 56.287 -0.045 0.000 1.026 90 K CB 0.372 32.847 32.500 -0.041 0.000 0.866 90 K HN 0.395 nan 8.250 nan 0.000 0.530 91 L N 1.196 122.389 121.223 -0.050 0.000 2.406 91 L HA 0.486 4.826 4.340 -0.001 0.000 0.272 91 L C -1.397 175.439 176.870 -0.057 0.000 0.980 91 L CA -0.462 54.344 54.840 -0.056 0.000 0.831 91 L CB 1.374 43.401 42.059 -0.053 0.000 1.253 91 L HN -0.085 nan 8.230 nan 0.000 0.406 92 I N 6.019 126.549 120.570 -0.065 0.000 2.436 92 I HA 0.465 4.635 4.170 -0.001 0.000 0.289 92 I C -0.736 175.330 176.117 -0.085 0.000 1.010 92 I CA -0.617 60.641 61.300 -0.069 0.000 1.098 92 I CB 1.895 39.855 38.000 -0.066 0.000 1.266 92 I HN 0.394 nan 8.210 nan 0.000 0.434 93 I N 5.060 125.572 120.570 -0.097 0.000 2.390 93 I HA 0.260 4.430 4.170 -0.001 0.000 0.283 93 I C -0.315 175.700 176.117 -0.170 0.000 1.016 93 I CA -0.251 60.975 61.300 -0.123 0.000 1.151 93 I CB 1.378 39.308 38.000 -0.117 0.000 1.293 93 I HN 0.492 nan 8.210 nan 0.000 0.458 94 T N 6.537 120.995 114.554 -0.160 0.000 2.781 94 T HA 0.364 4.714 4.350 -0.001 0.000 0.305 94 T C 1.612 176.192 174.700 -0.199 0.000 1.001 94 T CA -0.372 61.622 62.100 -0.177 0.000 0.950 94 T CB 1.580 70.377 68.868 -0.118 0.000 0.955 94 T HN 0.280 nan 8.240 nan 0.000 0.471 95 I N 1.593 121.979 120.570 -0.306 0.000 2.333 95 I HA -0.031 4.139 4.170 -0.001 0.000 0.246 95 I C 1.522 177.575 176.117 -0.108 0.000 1.106 95 I CA 0.628 61.780 61.300 -0.248 0.000 1.411 95 I CB -1.296 36.443 38.000 -0.434 0.000 1.082 95 I HN 0.498 nan 8.210 nan 0.000 0.420 96 T N 3.607 118.111 114.554 -0.084 0.000 2.781 96 T HA -0.139 4.211 4.350 -0.001 0.000 0.270 96 T C 0.531 175.222 174.700 -0.015 0.000 1.022 96 T CA 0.664 62.759 62.100 -0.009 0.000 1.144 96 T CB 0.457 69.325 68.868 -0.001 0.000 1.039 96 T HN 0.204 nan 8.240 nan 0.000 0.494 97 E N 1.256 121.463 120.200 0.012 0.000 2.202 97 E HA 0.472 4.822 4.350 -0.001 0.000 0.272 97 E C 0.913 177.514 176.600 0.002 0.000 0.951 97 E CA 0.114 56.518 56.400 0.007 0.000 0.813 97 E CB 1.373 31.091 29.700 0.031 0.000 1.151 97 E HN 0.874 nan 8.360 nan 0.000 0.398 98 G N 3.674 112.469 108.800 -0.008 0.000 2.141 98 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.242 98 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.242 98 G C 0.367 175.248 174.900 -0.032 0.000 0.982 98 G CA 0.249 45.339 45.100 -0.016 0.000 0.662 98 G HN 0.483 nan 8.290 nan 0.000 0.527 99 I N 1.643 122.191 120.570 -0.037 0.000 2.556 99 I HA 0.183 4.352 4.170 -0.001 0.000 0.284 99 I C -1.429 174.660 176.117 -0.047 0.000 1.114 99 I CA -1.715 59.556 61.300 -0.047 0.000 1.418 99 I CB 0.680 38.651 38.000 -0.047 0.000 1.394 99 I HN -0.097 nan 8.210 nan 0.000 0.552 100 P HA 0.000 nan 4.420 nan 0.000 0.265 100 P C 0.686 177.961 177.300 -0.042 0.000 1.193 100 P CA 0.195 63.268 63.100 -0.045 0.000 0.765 100 P CB 0.523 32.193 31.700 -0.049 0.000 0.823 101 T N 2.454 116.985 114.554 -0.038 0.000 2.699 101 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 101 T C 1.647 176.324 174.700 -0.038 0.000 1.036 101 T CA 1.349 63.426 62.100 -0.039 0.000 1.147 101 T CB -0.566 68.281 68.868 -0.034 0.000 0.862 101 T HN 0.345 nan 8.240 nan 0.000 0.446 102 L N 0.621 121.824 121.223 -0.034 0.000 2.275 102 L HA -0.084 4.256 4.340 -0.001 0.000 0.215 102 L C 2.277 179.127 176.870 -0.033 0.000 1.119 102 L CA 0.883 55.704 54.840 -0.032 0.000 0.790 102 L CB -0.494 41.548 42.059 -0.028 0.000 0.919 102 L HN 0.158 nan 8.230 nan 0.000 0.443 103 D N -0.471 119.907 120.400 -0.036 0.000 2.103 103 D HA -0.129 4.511 4.640 -0.001 0.000 0.199 103 D C 2.252 178.529 176.300 -0.039 0.000 0.978 103 D CA 0.999 54.977 54.000 -0.036 0.000 0.829 103 D CB -0.003 40.773 40.800 -0.040 0.000 0.981 103 D HN 0.079 nan 8.370 nan 0.000 0.464 104 M N 0.389 119.962 119.600 -0.044 0.000 2.213 104 M HA -0.037 4.443 4.480 -0.001 0.000 0.263 104 M C 2.207 178.478 176.300 -0.049 0.000 1.062 104 M CA 0.637 55.906 55.300 -0.051 0.000 1.105 104 M CB -0.819 31.746 32.600 -0.059 0.000 1.385 104 M HN 0.079 nan 8.290 nan 0.000 0.417 105 L N -0.478 120.719 121.223 -0.044 0.000 2.042 105 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 105 L C 2.092 178.939 176.870 -0.038 0.000 1.076 105 L CA 1.428 56.243 54.840 -0.041 0.000 0.749 105 L CB -0.316 41.722 42.059 -0.035 0.000 0.893 105 L HN 0.266 nan 8.230 nan 0.000 0.432 106 T N -1.390 113.144 114.554 -0.035 0.000 2.770 106 T HA -0.125 4.225 4.350 -0.001 0.000 0.263 106 T C 1.869 176.548 174.700 -0.034 0.000 1.039 106 T CA 1.286 63.368 62.100 -0.031 0.000 1.142 106 T CB -0.131 68.722 68.868 -0.026 0.000 0.868 106 T HN 0.119 nan 8.240 nan 0.000 0.435 107 V N 1.904 121.796 119.914 -0.037 0.000 2.392 107 V HA -0.163 3.956 4.120 -0.001 0.000 0.249 107 V C 2.531 178.597 176.094 -0.046 0.000 1.059 107 V CA 1.586 63.863 62.300 -0.039 0.000 1.051 107 V CB -0.501 31.297 31.823 -0.041 0.000 0.658 107 V HN 0.315 nan 8.190 nan 0.000 0.455 108 K N 0.437 120.807 120.400 -0.051 0.000 2.097 108 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 108 K C 1.852 178.421 176.600 -0.051 0.000 1.049 108 K CA 1.685 57.937 56.287 -0.058 0.000 0.933 108 K CB -0.770 31.692 32.500 -0.062 0.000 0.717 108 K HN 0.277 nan 8.250 nan 0.000 0.442 109 V N 0.934 120.822 119.914 -0.044 0.000 2.358 109 V HA -0.202 3.918 4.120 -0.001 0.000 0.246 109 V C 2.341 178.413 176.094 -0.037 0.000 1.047 109 V CA 2.000 64.277 62.300 -0.039 0.000 1.035 109 V CB -0.498 31.306 31.823 -0.033 0.000 0.658 109 V HN 0.339 nan 8.190 nan 0.000 0.452 110 K N 0.484 120.863 120.400 -0.035 0.000 2.002 110 K HA -0.137 4.183 4.320 -0.001 0.000 0.209 110 K C 1.921 178.498 176.600 -0.037 0.000 1.048 110 K CA 1.730 57.997 56.287 -0.033 0.000 0.930 110 K CB -0.734 31.747 32.500 -0.030 0.000 0.714 110 K HN 0.381 nan 8.250 nan 0.000 0.438 111 L N 0.643 121.840 121.223 -0.044 0.000 2.013 111 L HA -0.263 4.077 4.340 -0.001 0.000 0.212 111 L C 1.995 178.835 176.870 -0.049 0.000 1.073 111 L CA 1.738 56.549 54.840 -0.049 0.000 0.753 111 L CB -0.607 41.417 42.059 -0.058 0.000 0.890 111 L HN 0.254 nan 8.230 nan 0.000 0.432 112 D N -0.234 120.136 120.400 -0.050 0.000 2.084 112 D HA -0.175 4.465 4.640 -0.001 0.000 0.194 112 D C 2.174 178.450 176.300 -0.041 0.000 0.990 112 D CA 1.328 55.299 54.000 -0.049 0.000 0.826 112 D CB -0.209 40.561 40.800 -0.050 0.000 0.971 112 D HN 0.431 nan 8.370 nan 0.000 0.453 113 E N 0.712 120.890 120.200 -0.036 0.000 2.150 113 E HA -0.073 4.277 4.350 -0.001 0.000 0.193 113 E C 1.742 178.324 176.600 -0.030 0.000 0.985 113 E CA 0.945 57.327 56.400 -0.031 0.000 0.814 113 E CB -0.136 29.548 29.700 -0.027 0.000 0.752 113 E HN 0.198 nan 8.360 nan 0.000 0.466 114 A N 1.158 123.958 122.820 -0.033 0.000 2.238 114 A HA 0.301 4.621 4.320 -0.001 0.000 0.208 114 A C 1.602 179.166 177.584 -0.034 0.000 1.177 114 A CA 0.617 52.635 52.037 -0.032 0.000 0.804 114 A CB -0.466 18.515 19.000 -0.032 0.000 0.823 114 A HN 0.291 nan 8.150 nan 0.000 0.482 115 G N -0.711 108.066 108.800 -0.037 0.000 2.323 115 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.292 115 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.292 115 G C -0.092 174.782 174.900 -0.043 0.000 1.040 115 G CA 0.434 45.511 45.100 -0.039 0.000 0.942 115 G HN 0.871 nan 8.290 nan 0.000 0.506 116 V N -0.471 119.415 119.914 -0.048 0.000 2.680 116 V HA 0.702 4.822 4.120 -0.001 0.000 0.309 116 V C 0.453 176.510 176.094 -0.061 0.000 1.052 116 V CA -1.150 61.119 62.300 -0.051 0.000 0.908 116 V CB 1.986 33.780 31.823 -0.048 0.000 1.001 116 V HN 0.518 nan 8.190 nan 0.000 0.431 117 R N 3.755 124.216 120.500 -0.065 0.000 2.294 117 R HA 0.691 5.031 4.340 -0.001 0.000 0.319 117 R C -0.756 175.496 176.300 -0.081 0.000 0.984 117 R CA -0.188 55.865 56.100 -0.078 0.000 0.861 117 R CB 1.080 31.332 30.300 -0.080 0.000 1.104 117 R HN 0.805 nan 8.270 nan 0.000 0.451 118 M N 5.982 125.528 119.600 -0.090 0.000 2.326 118 M HA 0.451 4.930 4.480 -0.001 0.000 0.306 118 M C -1.424 174.811 176.300 -0.110 0.000 1.054 118 M CA -0.876 54.368 55.300 -0.093 0.000 0.922 118 M CB 1.292 33.840 32.600 -0.087 0.000 1.632 118 M HN 0.486 nan 8.290 nan 0.000 0.436 119 I N 4.494 124.997 120.570 -0.111 0.000 2.321 119 I HA 0.774 4.943 4.170 -0.001 0.000 0.291 119 I C 0.699 176.740 176.117 -0.127 0.000 0.998 119 I CA 0.142 61.367 61.300 -0.124 0.000 1.227 119 I CB 0.213 38.145 38.000 -0.115 0.000 1.368 119 I HN 0.970 nan 8.210 nan 0.000 0.466 120 G N 8.816 117.533 108.800 -0.139 0.000 2.342 120 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.220 120 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.220 120 G C -3.191 171.631 174.900 -0.131 0.000 1.243 120 G CA -0.672 44.346 45.100 -0.137 0.000 1.083 120 G HN 0.406 nan 8.290 nan 0.000 0.500 121 P HA 0.338 nan 4.420 nan 0.000 0.333 121 P C 0.123 177.355 177.300 -0.112 0.000 1.315 121 P CA 0.412 63.447 63.100 -0.108 0.000 0.746 121 P CB 0.315 31.963 31.700 -0.086 0.000 1.575 122 N N -2.027 116.619 118.700 -0.090 0.000 2.590 122 N HA -0.152 4.588 4.740 -0.001 0.000 0.273 122 N C -0.477 174.985 175.510 -0.080 0.000 1.210 122 N CA 0.613 53.619 53.050 -0.073 0.000 0.676 122 N CB -2.149 36.288 38.487 -0.082 0.000 0.881 122 N HN 0.579 nan 8.380 nan 0.000 0.550 123 C N -1.167 118.100 119.300 -0.055 0.000 4.185 123 C HA -0.191 4.269 4.460 -0.001 0.000 0.297 123 C C -0.441 174.514 174.990 -0.059 0.000 1.463 123 C CA 0.162 59.157 59.018 -0.038 0.000 2.032 123 C CB -2.318 25.431 27.740 0.016 0.000 1.282 123 C HN 0.711 nan 8.230 nan 0.000 0.770 124 P HA 0.463 nan 4.420 nan 0.000 0.321 124 P C 0.374 177.641 177.300 -0.056 0.000 1.338 124 P CA 1.422 64.469 63.100 -0.088 0.000 0.764 124 P CB 0.577 32.209 31.700 -0.114 0.000 1.641 125 G N -2.857 105.914 108.800 -0.049 0.000 2.429 125 G HA2 0.464 4.424 3.960 -0.001 0.000 0.300 125 G HA3 0.464 4.424 3.960 -0.001 0.000 0.300 125 G C -2.036 172.845 174.900 -0.032 0.000 1.598 125 G CA -0.488 44.594 45.100 -0.030 0.000 0.863 125 G HN 0.354 nan 8.290 nan 0.000 0.614 126 V N 1.836 121.720 119.914 -0.050 0.000 2.638 126 V HA 0.781 4.901 4.120 -0.001 0.000 0.306 126 V C -0.331 175.708 176.094 -0.091 0.000 1.052 126 V CA -0.756 61.513 62.300 -0.053 0.000 0.885 126 V CB 1.831 33.620 31.823 -0.056 0.000 0.999 126 V HN 0.878 nan 8.190 nan 0.000 0.424 127 I N 2.630 123.135 120.570 -0.108 0.000 2.610 127 I HA 0.482 4.651 4.170 -0.001 0.000 0.289 127 I C -0.685 175.353 176.117 -0.131 0.000 1.163 127 I CA 0.075 61.253 61.300 -0.204 0.000 1.044 127 I CB 2.425 40.171 38.000 -0.423 0.000 1.251 127 I HN 0.656 nan 8.210 nan 0.000 0.424 128 T N 8.463 122.972 114.554 -0.075 0.000 2.947 128 T HA 0.367 4.716 4.350 -0.001 0.000 0.337 128 T C -2.570 172.157 174.700 0.045 0.000 1.139 128 T CA -1.129 60.976 62.100 0.007 0.000 0.992 128 T CB 0.842 69.734 68.868 0.041 0.000 1.043 128 T HN 0.309 nan 8.240 nan 0.000 0.498 129 P HA 0.138 nan 4.420 nan 0.000 0.256 129 P C 1.074 178.482 177.300 0.181 0.000 1.173 129 P CA 1.168 64.354 63.100 0.142 0.000 0.768 129 P CB 0.172 31.949 31.700 0.127 0.000 0.758 130 G N 3.418 112.371 108.800 0.254 0.000 2.604 130 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.205 130 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.205 130 G C 1.019 175.980 174.900 0.102 0.000 1.186 130 G CA 0.057 45.218 45.100 0.102 0.000 0.753 130 G HN 0.487 nan 8.290 nan 0.000 0.526 131 E N -0.768 119.527 120.200 0.158 0.000 2.057 131 E HA 0.352 4.702 4.350 -0.001 0.000 0.191 131 E C 0.519 177.240 176.600 0.203 0.000 0.959 131 E CA 0.983 57.464 56.400 0.135 0.000 0.828 131 E CB 0.536 30.288 29.700 0.088 0.000 0.800 131 E HN 0.393 nan 8.360 nan 0.000 0.460 132 C N 0.915 120.330 119.300 0.192 0.000 2.698 132 C HA 0.437 4.897 4.460 -0.001 0.000 0.309 132 C C -1.504 173.456 174.990 -0.049 0.000 1.186 132 C CA -0.780 58.311 59.018 0.123 0.000 1.474 132 C CB 1.193 28.966 27.740 0.054 0.000 2.020 132 C HN 0.174 nan 8.230 nan 0.000 0.474 133 K N 5.713 126.024 120.400 -0.148 0.000 2.545 133 K HA 0.627 4.947 4.320 -0.001 0.000 0.252 133 K C -1.790 174.725 176.600 -0.143 0.000 0.948 133 K CA -0.305 55.773 56.287 -0.348 0.000 0.827 133 K CB 0.900 32.852 32.500 -0.913 0.000 1.128 133 K HN 0.785 nan 8.250 nan 0.000 0.429 134 I N 3.722 124.233 120.570 -0.099 0.000 2.448 134 I HA 0.515 4.685 4.170 -0.001 0.000 0.281 134 I C 0.107 176.207 176.117 -0.029 0.000 1.027 134 I CA -0.394 60.892 61.300 -0.025 0.000 1.111 134 I CB 1.785 39.773 38.000 -0.020 0.000 1.236 134 I HN 0.915 nan 8.210 nan 0.000 0.452 135 G N 5.190 114.001 108.800 0.018 0.000 2.343 135 G HA2 0.143 4.102 3.960 -0.001 0.000 0.289 135 G HA3 0.143 4.102 3.960 -0.001 0.000 0.289 135 G C -0.155 174.740 174.900 -0.008 0.000 1.295 135 G CA -0.529 44.572 45.100 0.001 0.000 0.869 135 G HN 0.596 nan 8.290 nan 0.000 0.522 136 I N -1.363 119.156 120.570 -0.085 0.000 4.018 136 I HA 0.278 4.447 4.170 -0.001 0.000 0.337 136 I C 1.050 177.224 176.117 0.095 0.000 1.327 136 I CA -0.116 61.069 61.300 -0.191 0.000 1.100 136 I CB 0.204 37.915 38.000 -0.481 0.000 1.025 136 I HN 0.577 nan 8.210 nan 0.000 0.396 137 Q N 4.280 124.131 119.800 0.086 0.000 2.651 137 Q HA 0.188 4.528 4.340 -0.001 0.000 0.224 137 Q C -2.219 173.720 176.000 -0.103 0.000 1.094 137 Q CA -0.994 54.822 55.803 0.021 0.000 1.018 137 Q CB -0.566 28.245 28.738 0.122 0.000 1.292 137 Q HN 0.176 nan 8.270 nan 0.000 0.588 138 P HA 0.176 nan 4.420 nan 0.000 0.207 138 P C 0.437 177.364 177.300 -0.621 0.000 1.873 138 P CA -0.216 62.618 63.100 -0.443 0.000 1.100 138 P CB -0.105 31.298 31.700 -0.495 0.000 1.831 139 G N 1.809 110.522 108.800 -0.144 0.000 2.663 139 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.212 139 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.212 139 G C 0.741 175.775 174.900 0.223 0.000 1.142 139 G CA 0.513 45.778 45.100 0.275 0.000 0.762 139 G HN 0.610 nan 8.290 nan 0.000 0.551 140 H N -1.637 117.530 119.070 0.161 0.000 2.507 140 H HA 0.435 4.991 4.556 -0.001 0.000 0.294 140 H C 1.290 176.622 175.328 0.007 0.000 1.064 140 H CA -0.431 55.672 56.048 0.092 0.000 1.138 140 H CB -0.378 29.423 29.762 0.064 0.000 1.515 140 H HN 0.437 nan 8.280 nan 0.000 0.547 141 I N -4.069 116.415 120.570 -0.144 0.000 4.439 141 I HA 0.366 4.536 4.170 -0.001 0.000 0.331 141 I C -0.314 175.692 176.117 -0.186 0.000 1.345 141 I CA -0.610 60.605 61.300 -0.142 0.000 1.193 141 I CB 0.107 37.943 38.000 -0.273 0.000 1.221 141 I HN -0.006 nan 8.210 nan 0.000 0.429 142 H N 2.667 121.757 119.070 0.033 0.000 2.481 142 H HA 0.602 5.158 4.556 -0.001 0.000 0.339 142 H C -0.539 174.845 175.328 0.094 0.000 1.131 142 H CA -0.375 55.713 56.048 0.067 0.000 1.301 142 H CB 1.381 31.185 29.762 0.070 0.000 1.476 142 H HN 0.057 nan 8.280 nan 0.000 0.529 143 K N 3.164 123.703 120.400 0.232 0.000 2.601 143 K HA 0.298 4.618 4.320 -0.001 0.000 0.249 143 K C -3.079 173.607 176.600 0.144 0.000 0.966 143 K CA -2.134 54.250 56.287 0.161 0.000 0.827 143 K CB 1.424 33.999 32.500 0.126 0.000 1.178 143 K HN 0.284 nan 8.250 nan 0.000 0.437 144 P HA -0.022 nan 4.420 nan 0.000 0.259 144 P C -0.401 176.954 177.300 0.093 0.000 1.163 144 P CA 0.551 63.710 63.100 0.099 0.000 0.760 144 P CB 0.825 32.573 31.700 0.080 0.000 0.762 145 G N 2.848 111.700 108.800 0.086 0.000 2.588 145 G HA2 0.347 4.306 3.960 -0.001 0.000 0.281 145 G HA3 0.347 4.306 3.960 -0.001 0.000 0.281 145 G C -0.451 174.484 174.900 0.058 0.000 1.223 145 G CA -0.626 44.525 45.100 0.086 0.000 0.871 145 G HN 0.405 nan 8.290 nan 0.000 0.492 146 K N -0.838 119.593 120.400 0.052 0.000 2.374 146 K HA 0.504 4.824 4.320 -0.001 0.000 0.202 146 K C -0.202 176.347 176.600 -0.085 0.000 1.040 146 K CA -0.038 56.248 56.287 -0.001 0.000 1.085 146 K CB 1.068 33.580 32.500 0.020 0.000 0.873 146 K HN 0.185 nan 8.250 nan 0.000 0.539 147 V N 1.643 121.499 119.914 -0.095 0.000 2.472 147 V HA 0.490 4.609 4.120 -0.001 0.000 0.290 147 V C 0.396 176.320 176.094 -0.283 0.000 1.037 147 V CA -0.843 61.338 62.300 -0.198 0.000 0.908 147 V CB 1.486 33.205 31.823 -0.173 0.000 0.985 147 V HN 0.328 nan 8.190 nan 0.000 0.454 148 G N 4.341 112.815 108.800 -0.543 0.000 2.343 148 G HA2 0.720 4.680 3.960 -0.001 0.000 0.319 148 G HA3 0.720 4.680 3.960 -0.001 0.000 0.319 148 G C -0.863 173.654 174.900 -0.640 0.000 1.126 148 G CA -0.450 43.977 45.100 -1.122 0.000 0.889 148 G HN 0.623 nan 8.290 nan 0.000 0.457 149 I N 1.981 122.432 120.570 -0.198 0.000 2.436 149 I HA 0.385 4.555 4.170 -0.001 0.000 0.289 149 I C -0.375 175.935 176.117 0.322 0.000 1.010 149 I CA -1.190 60.162 61.300 0.086 0.000 1.098 149 I CB 2.328 40.382 38.000 0.090 0.000 1.266 149 I HN 0.309 nan 8.210 nan 0.000 0.434 150 V N 2.162 122.273 119.914 0.328 0.000 2.487 150 V HA 0.805 4.925 4.120 -0.001 0.000 0.298 150 V C -0.314 175.969 176.094 0.315 0.000 1.028 150 V CA -0.427 62.072 62.300 0.331 0.000 0.860 150 V CB 1.391 33.469 31.823 0.424 0.000 0.991 150 V HN 0.764 nan 8.190 nan 0.000 0.427 151 S N 3.115 118.945 115.700 0.218 0.000 2.536 151 S HA 0.547 5.016 4.470 -0.001 0.000 0.271 151 S C 0.339 174.969 174.600 0.052 0.000 1.134 151 S CA -0.812 57.504 58.200 0.194 0.000 0.897 151 S CB 2.259 65.533 63.200 0.124 0.000 1.094 151 S HN 0.811 nan 8.310 nan 0.000 0.473 152 R N 1.335 121.866 120.500 0.052 0.000 2.313 152 R HA 0.194 4.534 4.340 -0.001 0.000 0.199 152 R C 0.313 176.543 176.300 -0.117 0.000 0.958 152 R CA 0.196 56.227 56.100 -0.116 0.000 1.047 152 R CB 0.291 30.537 30.300 -0.090 0.000 0.955 152 R HN 0.407 nan 8.270 nan 0.000 0.481 153 S N -1.211 114.497 115.700 0.014 0.000 2.482 153 S HA 0.467 4.936 4.470 -0.001 0.000 0.303 153 S C 0.839 175.414 174.600 -0.041 0.000 1.091 153 S CA -0.788 57.459 58.200 0.078 0.000 1.057 153 S CB 1.805 65.082 63.200 0.128 0.000 1.031 153 S HN 0.219 nan 8.310 nan 0.000 0.485 154 G N 2.033 110.780 108.800 -0.088 0.000 2.499 154 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.213 154 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.213 154 G C 1.484 175.907 174.900 -0.795 0.000 1.230 154 G CA 1.192 46.114 45.100 -0.297 0.000 0.813 154 G HN 0.868 nan 8.290 nan 0.000 0.542 155 T N 0.436 114.616 114.554 -0.624 0.000 2.720 155 T HA -0.067 4.283 4.350 -0.001 0.000 0.268 155 T C 2.429 176.950 174.700 -0.299 0.000 1.037 155 T CA 1.196 62.946 62.100 -0.584 0.000 1.144 155 T CB -0.476 68.311 68.868 -0.136 0.000 0.864 155 T HN 0.092 nan 8.240 nan 0.000 0.444 156 L N 0.840 121.986 121.223 -0.128 0.000 2.127 156 L HA -0.135 4.205 4.340 -0.001 0.000 0.211 156 L C 3.061 179.935 176.870 0.007 0.000 1.089 156 L CA 1.613 56.457 54.840 0.007 0.000 0.757 156 L CB -1.008 41.111 42.059 0.100 0.000 0.899 156 L HN 0.402 nan 8.230 nan 0.000 0.434 157 T N -1.290 113.219 114.554 -0.075 0.000 2.708 157 T HA -0.196 4.154 4.350 -0.001 0.000 0.266 157 T C 1.702 176.501 174.700 0.166 0.000 1.037 157 T CA 1.245 63.368 62.100 0.038 0.000 1.146 157 T CB -0.265 68.623 68.868 0.034 0.000 0.865 157 T HN 0.195 nan 8.240 nan 0.000 0.435 158 Y N 2.160 122.502 120.300 0.071 0.000 2.139 158 Y HA -0.139 4.411 4.550 -0.001 0.000 0.282 158 Y C 2.547 178.456 175.900 0.015 0.000 1.179 158 Y CA 0.255 58.370 58.100 0.026 0.000 1.161 158 Y CB -1.099 37.375 38.460 0.022 0.000 0.970 158 Y HN 0.251 nan 8.280 nan 0.000 0.511 159 E N -0.048 120.262 120.200 0.183 0.000 2.023 159 E HA -0.229 4.121 4.350 -0.001 0.000 0.196 159 E C 2.516 179.163 176.600 0.079 0.000 1.003 159 E CA 1.389 57.850 56.400 0.101 0.000 0.809 159 E CB -0.701 29.031 29.700 0.053 0.000 0.755 159 E HN 0.400 nan 8.360 nan 0.000 0.449 160 A N 1.118 123.985 122.820 0.077 0.000 1.940 160 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 160 A C 2.651 180.284 177.584 0.081 0.000 1.176 160 A CA 1.590 53.663 52.037 0.061 0.000 0.631 160 A CB -0.738 18.304 19.000 0.069 0.000 0.814 160 A HN 0.135 nan 8.150 nan 0.000 0.446 161 V N 0.194 120.179 119.914 0.119 0.000 2.261 161 V HA -0.300 3.820 4.120 -0.001 0.000 0.246 161 V C 2.566 178.702 176.094 0.071 0.000 1.047 161 V CA 2.486 64.855 62.300 0.115 0.000 1.015 161 V CB -0.625 31.258 31.823 0.099 0.000 0.642 161 V HN 0.731 nan 8.190 nan 0.000 0.446 162 K N -0.332 120.097 120.400 0.048 0.000 2.020 162 K HA -0.295 4.025 4.320 -0.001 0.000 0.212 162 K C 2.243 178.902 176.600 0.099 0.000 1.050 162 K CA 2.198 58.517 56.287 0.054 0.000 0.929 162 K CB -0.238 32.295 32.500 0.055 0.000 0.714 162 K HN 0.517 nan 8.250 nan 0.000 0.443 163 Q N -0.431 119.424 119.800 0.092 0.000 2.135 163 Q HA -0.158 4.181 4.340 -0.001 0.000 0.204 163 Q C 2.032 178.113 176.000 0.135 0.000 0.981 163 Q CA 2.332 58.196 55.803 0.102 0.000 0.856 163 Q CB -0.117 28.623 28.738 0.002 0.000 0.902 163 Q HN 0.619 nan 8.270 nan 0.000 0.425 164 T N -3.587 111.050 114.554 0.138 0.000 2.978 164 T HA -0.006 4.344 4.350 -0.001 0.000 0.262 164 T C 1.909 176.764 174.700 0.259 0.000 1.063 164 T CA 1.219 63.468 62.100 0.248 0.000 1.140 164 T CB -0.230 68.731 68.868 0.156 0.000 0.886 164 T HN 0.037 nan 8.240 nan 0.000 0.470 165 T N 1.884 116.543 114.554 0.176 0.000 2.857 165 T HA -0.036 4.314 4.350 -0.001 0.000 0.266 165 T C 1.600 176.375 174.700 0.125 0.000 1.048 165 T CA 1.235 63.419 62.100 0.140 0.000 1.139 165 T CB -0.458 68.469 68.868 0.099 0.000 0.874 165 T HN 0.367 nan 8.240 nan 0.000 0.455 166 D N 0.395 120.888 120.400 0.155 0.000 2.097 166 D HA -0.029 4.611 4.640 -0.001 0.000 0.197 166 D C 1.205 177.574 176.300 0.115 0.000 0.984 166 D CA 0.952 55.032 54.000 0.133 0.000 0.826 166 D CB -0.310 40.588 40.800 0.164 0.000 0.973 166 D HN 0.382 nan 8.370 nan 0.000 0.460 167 Y N 0.382 120.627 120.300 -0.091 0.000 2.584 167 Y HA 0.171 4.721 4.550 -0.001 0.000 0.317 167 Y C 2.023 177.662 175.900 -0.435 0.000 1.208 167 Y CA 0.476 58.375 58.100 -0.336 0.000 1.299 167 Y CB -0.310 37.809 38.460 -0.567 0.000 1.047 167 Y HN 0.077 nan 8.280 nan 0.000 0.506 168 G N -0.783 107.997 108.800 -0.033 0.000 2.353 168 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.258 168 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.258 168 G C 1.194 176.144 174.900 0.083 0.000 1.013 168 G CA 0.659 45.749 45.100 -0.016 0.000 0.622 168 G HN 0.343 nan 8.290 nan 0.000 0.535 169 F N 1.552 121.566 119.950 0.107 0.000 2.101 169 F HA 0.136 4.663 4.527 -0.000 0.000 0.298 169 F C 2.378 178.206 175.800 0.047 0.000 1.076 169 F CA 2.376 60.417 58.000 0.069 0.000 1.248 169 F CB -1.058 37.973 39.000 0.051 0.000 0.999 169 F HN 1.531 nan 8.300 nan 0.000 0.488 170 G N -0.501 108.460 108.800 0.267 0.000 2.829 170 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.628 170 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.628 170 G C -0.975 174.000 174.900 0.124 0.000 1.412 170 G CA -0.642 44.559 45.100 0.169 0.000 0.864 170 G HN 0.385 nan 8.290 nan 0.000 0.544 171 Q N -0.317 119.547 119.800 0.106 0.000 2.321 171 Q HA 0.644 4.983 4.340 -0.001 0.000 0.270 171 Q C 1.052 177.082 176.000 0.050 0.000 1.032 171 Q CA -0.115 55.729 55.803 0.067 0.000 0.784 171 Q CB 1.953 30.762 28.738 0.117 0.000 1.264 171 Q HN 0.906 nan 8.270 nan 0.000 0.448 172 S N 0.802 116.505 115.700 0.004 0.000 2.343 172 S HA 0.038 4.508 4.470 -0.001 0.000 0.212 172 S C 0.501 175.155 174.600 0.090 0.000 1.033 172 S CA 0.798 59.023 58.200 0.041 0.000 1.004 172 S CB -0.020 63.189 63.200 0.016 0.000 0.977 172 S HN 0.578 nan 8.310 nan 0.000 0.427 173 T N 0.264 114.903 114.554 0.141 0.000 2.923 173 T HA 0.565 4.915 4.350 -0.001 0.000 0.311 173 T C -1.351 173.492 174.700 0.238 0.000 1.183 173 T CA -0.681 61.531 62.100 0.187 0.000 1.020 173 T CB 1.670 70.689 68.868 0.252 0.000 1.165 173 T HN 0.436 nan 8.240 nan 0.000 0.482 174 C N 2.655 122.042 119.300 0.145 0.000 2.319 174 C HA 0.772 5.231 4.460 -0.001 0.000 0.323 174 C C -0.091 174.976 174.990 0.128 0.000 1.277 174 C CA -0.690 58.425 59.018 0.161 0.000 1.517 174 C CB 0.216 28.025 27.740 0.115 0.000 2.206 174 C HN 0.725 nan 8.230 nan 0.000 0.486 175 V N 2.835 122.845 119.914 0.161 0.000 2.448 175 V HA 0.740 4.859 4.120 -0.001 0.000 0.295 175 V C 0.550 176.671 176.094 0.044 0.000 1.025 175 V CA -0.171 62.166 62.300 0.060 0.000 0.859 175 V CB 1.739 33.558 31.823 -0.006 0.000 0.988 175 V HN 1.044 nan 8.190 nan 0.000 0.431 176 G N 3.839 112.638 108.800 -0.002 0.000 2.428 176 G HA2 0.507 4.467 3.960 -0.001 0.000 0.320 176 G HA3 0.507 4.467 3.960 -0.001 0.000 0.320 176 G C 0.583 175.426 174.900 -0.095 0.000 1.098 176 G CA -0.490 44.590 45.100 -0.032 0.000 0.984 176 G HN 0.961 nan 8.290 nan 0.000 0.444 177 I N 1.235 121.718 120.570 -0.146 0.000 3.550 177 I HA 0.391 4.561 4.170 -0.001 0.000 0.295 177 I C 0.952 176.934 176.117 -0.226 0.000 1.291 177 I CA 0.287 61.459 61.300 -0.214 0.000 1.298 177 I CB -0.675 37.127 38.000 -0.330 0.000 1.026 177 I HN 0.662 nan 8.210 nan 0.000 0.491 178 G N 0.843 109.518 108.800 -0.209 0.000 2.730 178 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.686 178 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.686 178 G C 0.281 174.977 174.900 -0.341 0.000 1.343 178 G CA -0.465 44.495 45.100 -0.233 0.000 0.826 178 G HN 0.504 nan 8.290 nan 0.000 0.582 179 G N -0.382 108.171 108.800 -0.411 0.000 3.126 179 G HA2 0.412 4.372 3.960 -0.001 0.000 0.224 179 G HA3 0.412 4.372 3.960 -0.001 0.000 0.224 179 G C 0.202 174.938 174.900 -0.273 0.000 1.142 179 G CA 0.811 45.547 45.100 -0.607 0.000 0.759 179 G HN 0.714 nan 8.290 nan 0.000 0.550 180 D N 0.705 120.994 120.400 -0.186 0.000 2.344 180 D HA 0.192 4.831 4.640 -0.001 0.000 0.244 180 D C -0.912 175.321 176.300 -0.112 0.000 1.134 180 D CA -1.763 52.168 54.000 -0.115 0.000 0.930 180 D CB 1.814 42.554 40.800 -0.099 0.000 1.175 180 D HN -0.008 nan 8.370 nan 0.000 0.437 181 P HA 0.007 nan 4.420 nan 0.000 0.221 181 P C 0.262 177.512 177.300 -0.083 0.000 1.150 181 P CA 0.849 63.906 63.100 -0.072 0.000 0.800 181 P CB 0.704 32.375 31.700 -0.048 0.000 0.787 182 I N 2.460 122.979 120.570 -0.086 0.000 2.464 182 I HA 0.299 4.468 4.170 -0.001 0.000 0.277 182 I C -2.409 173.645 176.117 -0.106 0.000 1.040 182 I CA -2.513 58.733 61.300 -0.089 0.000 1.153 182 I CB 2.202 40.160 38.000 -0.070 0.000 1.274 182 I HN -0.135 nan 8.210 nan 0.000 0.469 183 P HA 0.211 nan 4.420 nan 0.000 0.281 183 P C 0.793 178.012 177.300 -0.135 0.000 1.264 183 P CA -0.321 62.690 63.100 -0.149 0.000 0.824 183 P CB 1.680 33.261 31.700 -0.199 0.000 1.092 184 G N 0.796 109.518 108.800 -0.130 0.000 2.408 184 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.217 184 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.217 184 G C 0.241 175.063 174.900 -0.130 0.000 1.150 184 G CA 0.495 45.525 45.100 -0.117 0.000 0.776 184 G HN 0.575 nan 8.290 nan 0.000 0.542 185 S N -1.132 114.474 115.700 -0.157 0.000 2.548 185 S HA 0.527 4.997 4.470 -0.001 0.000 0.286 185 S C -0.668 173.796 174.600 -0.226 0.000 1.098 185 S CA -0.761 57.334 58.200 -0.175 0.000 0.930 185 S CB 2.463 65.561 63.200 -0.171 0.000 1.070 185 S HN 0.407 nan 8.310 nan 0.000 0.480 186 N N -0.712 117.849 118.700 -0.232 0.000 3.002 186 N HA 0.550 5.290 4.740 -0.001 0.000 0.331 186 N C 0.186 175.534 175.510 -0.272 0.000 1.384 186 N CA -0.890 51.970 53.050 -0.316 0.000 0.780 186 N CB 0.452 38.791 38.487 -0.246 0.000 1.492 186 N HN 0.374 nan 8.380 nan 0.000 0.608 187 F N 0.913 120.796 119.950 -0.112 0.000 2.025 187 F HA -0.163 4.364 4.527 -0.001 0.000 0.297 187 F C 2.136 177.846 175.800 -0.151 0.000 1.132 187 F CA 1.248 59.190 58.000 -0.096 0.000 1.191 187 F CB -0.674 38.291 39.000 -0.060 0.000 0.963 187 F HN 0.416 nan 8.300 nan 0.000 0.481 188 I N -0.059 120.498 120.570 -0.021 0.000 2.236 188 I HA -0.355 3.815 4.170 -0.001 0.000 0.249 188 I C 2.099 177.985 176.117 -0.385 0.000 1.102 188 I CA 1.599 62.689 61.300 -0.351 0.000 1.365 188 I CB -0.582 37.140 38.000 -0.463 0.000 1.051 188 I HN 0.206 nan 8.210 nan 0.000 0.420 189 D N 0.799 121.048 120.400 -0.252 0.000 2.117 189 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 189 D C 2.189 178.364 176.300 -0.208 0.000 0.987 189 D CA 1.375 55.240 54.000 -0.224 0.000 0.829 189 D CB 0.017 40.704 40.800 -0.188 0.000 0.961 189 D HN 0.321 nan 8.370 nan 0.000 0.460 190 I N 0.713 121.168 120.570 -0.192 0.000 2.584 190 I HA -0.083 4.087 4.170 -0.001 0.000 0.255 190 I C 2.574 178.546 176.117 -0.242 0.000 1.145 190 I CA 0.384 61.520 61.300 -0.273 0.000 1.462 190 I CB -0.757 37.094 38.000 -0.247 0.000 1.102 190 I HN 0.005 nan 8.210 nan 0.000 0.433 191 L N 0.673 121.880 121.223 -0.028 0.000 2.017 191 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 191 L C 2.616 179.587 176.870 0.170 0.000 1.073 191 L CA 1.531 56.467 54.840 0.161 0.000 0.745 191 L CB -0.531 41.661 42.059 0.222 0.000 0.894 191 L HN 0.285 nan 8.230 nan 0.000 0.432 192 E N 0.123 120.367 120.200 0.073 0.000 2.160 192 E HA -0.253 4.097 4.350 -0.001 0.000 0.195 192 E C 2.283 178.918 176.600 0.057 0.000 0.991 192 E CA 1.283 57.767 56.400 0.140 0.000 0.810 192 E CB 0.013 29.737 29.700 0.040 0.000 0.742 192 E HN 0.480 nan 8.360 nan 0.000 0.466 193 M N -0.546 119.012 119.600 -0.071 0.000 2.229 193 M HA -0.106 4.374 4.480 -0.001 0.000 0.264 193 M C 1.803 178.093 176.300 -0.016 0.000 1.063 193 M CA 1.036 56.267 55.300 -0.114 0.000 1.114 193 M CB -0.208 32.222 32.600 -0.283 0.000 1.387 193 M HN 0.083 nan 8.290 nan 0.000 0.420 194 F N 0.921 120.900 119.950 0.048 0.000 2.187 194 F HA -0.098 4.429 4.527 -0.000 0.000 0.295 194 F C 2.530 178.360 175.800 0.050 0.000 1.091 194 F CA 1.331 59.357 58.000 0.044 0.000 1.308 194 F CB -0.986 38.041 39.000 0.046 0.000 1.030 194 F HN 0.133 nan 8.300 nan 0.000 0.487 195 E N 1.012 121.371 120.200 0.264 0.000 2.160 195 E HA -0.246 4.104 4.350 -0.001 0.000 0.195 195 E C 1.893 178.571 176.600 0.129 0.000 0.991 195 E CA 1.415 57.919 56.400 0.174 0.000 0.810 195 E CB -0.287 29.516 29.700 0.173 0.000 0.742 195 E HN 0.321 nan 8.360 nan 0.000 0.466 196 K N -0.002 120.472 120.400 0.125 0.000 2.374 196 K HA -0.010 4.310 4.320 -0.001 0.000 0.196 196 K C -0.440 176.212 176.600 0.088 0.000 1.023 196 K CA 0.186 56.527 56.287 0.089 0.000 1.103 196 K CB 0.203 32.744 32.500 0.069 0.000 0.848 196 K HN -0.039 nan 8.250 nan 0.000 0.528 197 D N 1.724 122.200 120.400 0.126 0.000 2.380 197 D HA 0.104 4.744 4.640 -0.001 0.000 0.230 197 D C -1.509 174.847 176.300 0.093 0.000 1.154 197 D CA -2.608 51.465 54.000 0.122 0.000 0.859 197 D CB 1.642 42.560 40.800 0.196 0.000 1.045 197 D HN -0.017 nan 8.370 nan 0.000 0.495 198 P HA -0.284 nan 4.420 nan 0.000 0.216 198 P C 1.269 178.596 177.300 0.046 0.000 1.157 198 P CA 1.366 64.496 63.100 0.049 0.000 0.880 198 P CB 0.208 31.932 31.700 0.041 0.000 0.791 199 Q N 0.005 119.837 119.800 0.053 0.000 2.297 199 Q HA -0.074 4.265 4.340 -0.001 0.000 0.208 199 Q C -0.026 175.991 176.000 0.028 0.000 0.981 199 Q CA 0.996 56.826 55.803 0.045 0.000 0.876 199 Q CB -0.539 28.232 28.738 0.055 0.000 0.921 199 Q HN 0.119 nan 8.270 nan 0.000 0.446 200 T N 1.320 115.894 114.554 0.033 0.000 2.728 200 T HA 0.137 4.487 4.350 -0.001 0.000 0.296 200 T C -0.183 174.491 174.700 -0.043 0.000 0.940 200 T CA -0.334 61.745 62.100 -0.034 0.000 1.013 200 T CB 1.305 70.152 68.868 -0.036 0.000 0.912 200 T HN 0.297 nan 8.240 nan 0.000 0.484 201 E N 1.559 121.714 120.200 -0.074 0.000 2.389 201 E HA 0.358 4.708 4.350 -0.001 0.000 0.199 201 E C 0.598 177.135 176.600 -0.104 0.000 0.978 201 E CA -0.160 56.201 56.400 -0.065 0.000 0.912 201 E CB 0.614 30.287 29.700 -0.045 0.000 0.907 201 E HN 0.646 nan 8.360 nan 0.000 0.494 202 A N 1.084 123.804 122.820 -0.166 0.000 2.515 202 A HA 0.657 4.977 4.320 -0.001 0.000 0.298 202 A C -1.252 176.186 177.584 -0.245 0.000 1.059 202 A CA -0.642 51.279 52.037 -0.194 0.000 0.698 202 A CB 1.172 20.016 19.000 -0.261 0.000 1.289 202 A HN 0.064 nan 8.150 nan 0.000 0.404 203 I N 1.505 121.961 120.570 -0.191 0.000 2.433 203 I HA 0.462 4.631 4.170 -0.001 0.000 0.292 203 I C -0.844 175.198 176.117 -0.126 0.000 1.001 203 I CA -1.026 60.154 61.300 -0.200 0.000 1.119 203 I CB 2.083 40.042 38.000 -0.069 0.000 1.289 203 I HN 0.300 nan 8.210 nan 0.000 0.438 204 V N 6.732 126.575 119.914 -0.117 0.000 2.347 204 V HA 0.385 4.505 4.120 -0.001 0.000 0.280 204 V C -0.034 176.068 176.094 0.013 0.000 1.021 204 V CA -0.456 61.815 62.300 -0.048 0.000 0.847 204 V CB 1.567 33.365 31.823 -0.041 0.000 0.990 204 V HN 0.700 nan 8.190 nan 0.000 0.444 205 M N 6.455 126.052 119.600 -0.006 0.000 2.101 205 M HA 0.588 5.068 4.480 -0.001 0.000 0.340 205 M C -1.313 174.950 176.300 -0.062 0.000 1.057 205 M CA -0.398 54.871 55.300 -0.051 0.000 0.984 205 M CB 0.909 33.388 32.600 -0.201 0.000 1.560 205 M HN 0.538 nan 8.290 nan 0.000 0.435 206 I N 4.867 125.461 120.570 0.039 0.000 2.382 206 I HA 0.471 4.640 4.170 -0.001 0.000 0.285 206 I C 0.440 176.613 176.117 0.093 0.000 1.007 206 I CA -0.474 60.861 61.300 0.058 0.000 1.142 206 I CB 1.488 39.574 38.000 0.143 0.000 1.289 206 I HN 0.779 nan 8.210 nan 0.000 0.453 207 G N 5.016 113.757 108.800 -0.098 0.000 2.938 207 G HA2 0.842 4.802 3.960 -0.001 0.000 0.258 207 G HA3 0.842 4.802 3.960 -0.001 0.000 0.258 207 G C -0.933 173.904 174.900 -0.105 0.000 1.356 207 G CA -0.227 44.870 45.100 -0.005 0.000 1.052 207 G HN 0.656 nan 8.290 nan 0.000 0.550 208 E N -2.191 117.964 120.200 -0.075 0.000 2.402 208 E HA 0.292 4.642 4.350 -0.001 0.000 0.270 208 E C -0.449 176.112 176.600 -0.065 0.000 1.131 208 E CA -0.968 55.374 56.400 -0.096 0.000 0.884 208 E CB 0.622 30.324 29.700 0.002 0.000 1.564 208 E HN 0.730 nan 8.360 nan 0.000 0.456 209 I N -0.870 119.671 120.570 -0.049 0.000 3.112 209 I HA 0.546 4.715 4.170 -0.001 0.000 0.284 209 I C 0.730 176.842 176.117 -0.007 0.000 1.227 209 I CA 0.636 61.917 61.300 -0.032 0.000 1.369 209 I CB -0.153 37.834 38.000 -0.021 0.000 1.376 209 I HN 0.897 nan 8.210 nan 0.000 0.608 210 G N 1.940 110.734 108.800 -0.009 0.000 2.777 210 G HA2 0.419 4.379 3.960 -0.001 0.000 0.686 210 G HA3 0.419 4.379 3.960 -0.001 0.000 0.686 210 G C 0.047 174.945 174.900 -0.003 0.000 1.177 210 G CA -0.277 44.820 45.100 -0.005 0.000 0.775 210 G HN 2.535 nan 8.290 nan 0.000 0.613 211 G N 0.083 108.879 108.800 -0.006 0.000 2.750 211 G HA2 0.375 4.335 3.960 -0.001 0.000 0.228 211 G HA3 0.375 4.335 3.960 -0.001 0.000 0.228 211 G C 0.734 175.637 174.900 0.004 0.000 1.367 211 G CA 0.871 45.968 45.100 -0.005 0.000 0.871 211 G HN 2.636 nan 8.290 nan 0.000 0.560 212 S N -2.130 113.577 115.700 0.012 0.000 3.073 212 S HA 0.640 5.110 4.470 -0.001 0.000 0.252 212 S C 1.510 176.134 174.600 0.040 0.000 0.953 212 S CA 0.932 59.142 58.200 0.017 0.000 1.105 212 S CB 0.738 63.944 63.200 0.009 0.000 1.070 212 S HN 2.190 nan 8.310 nan 0.000 0.574 213 A N 1.947 124.811 122.820 0.072 0.000 1.969 213 A HA 0.037 4.356 4.320 -0.001 0.000 0.218 213 A C 1.987 179.712 177.584 0.233 0.000 1.169 213 A CA 1.520 53.639 52.037 0.136 0.000 0.635 213 A CB -0.469 18.602 19.000 0.119 0.000 0.810 213 A HN 0.496 nan 8.150 nan 0.000 0.445 214 E N 0.121 120.423 120.200 0.170 0.000 2.028 214 E HA -0.124 4.226 4.350 -0.001 0.000 0.191 214 E C 1.931 178.508 176.600 -0.038 0.000 0.988 214 E CA 1.473 57.847 56.400 -0.042 0.000 0.799 214 E CB -0.268 29.336 29.700 -0.160 0.000 0.755 214 E HN 0.662 nan 8.360 nan 0.000 0.447 215 E N 0.765 120.959 120.200 -0.010 0.000 2.097 215 E HA -0.227 4.123 4.350 -0.001 0.000 0.196 215 E C 1.931 178.546 176.600 0.025 0.000 1.000 215 E CA 1.507 57.906 56.400 -0.001 0.000 0.804 215 E CB -0.095 29.608 29.700 0.005 0.000 0.740 215 E HN 0.295 nan 8.360 nan 0.000 0.454 216 E N -0.222 120.003 120.200 0.042 0.000 2.106 216 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 216 E C 1.985 178.636 176.600 0.084 0.000 0.984 216 E CA 0.864 57.297 56.400 0.056 0.000 0.806 216 E CB -0.089 29.637 29.700 0.044 0.000 0.750 216 E HN 0.302 nan 8.360 nan 0.000 0.458 217 A N 1.289 124.159 122.820 0.083 0.000 1.930 217 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 217 A C 2.331 179.979 177.584 0.107 0.000 1.175 217 A CA 1.497 53.596 52.037 0.103 0.000 0.627 217 A CB -0.657 18.370 19.000 0.045 0.000 0.815 217 A HN 0.301 nan 8.150 nan 0.000 0.443 218 A N 0.265 123.107 122.820 0.036 0.000 1.849 218 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 218 A C 2.583 180.210 177.584 0.071 0.000 1.202 218 A CA 2.797 54.852 52.037 0.029 0.000 0.629 218 A CB -1.436 17.566 19.000 0.004 0.000 0.834 218 A HN 1.264 nan 8.150 nan 0.000 0.447 219 A N -1.590 121.275 122.820 0.076 0.000 1.915 219 A HA -0.262 4.058 4.320 -0.001 0.000 0.220 219 A C 2.200 179.865 177.584 0.136 0.000 1.198 219 A CA 2.228 54.318 52.037 0.087 0.000 0.647 219 A CB -1.063 17.987 19.000 0.083 0.000 0.825 219 A HN 0.928 nan 8.150 nan 0.000 0.456 220 Y N -0.006 120.325 120.300 0.050 0.000 2.145 220 Y HA -0.175 4.375 4.550 -0.001 0.000 0.286 220 Y C 2.094 178.068 175.900 0.122 0.000 1.145 220 Y CA 1.724 59.870 58.100 0.076 0.000 1.148 220 Y CB -0.299 38.168 38.460 0.011 0.000 0.981 220 Y HN 0.277 nan 8.280 nan 0.000 0.507 221 I N 0.688 121.355 120.570 0.163 0.000 2.151 221 I HA -0.365 3.805 4.170 -0.001 0.000 0.243 221 I C 2.576 178.675 176.117 -0.030 0.000 1.080 221 I CA 1.809 63.145 61.300 0.060 0.000 1.339 221 I CB -0.448 37.605 38.000 0.089 0.000 1.039 221 I HN 0.177 nan 8.210 nan 0.000 0.409 222 K N 0.788 121.185 120.400 -0.005 0.000 2.442 222 K HA -0.237 4.083 4.320 -0.001 0.000 0.199 222 K C 1.543 178.106 176.600 -0.062 0.000 1.044 222 K CA 1.687 57.961 56.287 -0.023 0.000 0.941 222 K CB 0.045 32.545 32.500 0.000 0.000 0.759 222 K HN 0.511 nan 8.250 nan 0.000 0.472 223 E N -1.939 118.204 120.200 -0.096 0.000 2.603 223 E HA 0.026 4.376 4.350 -0.001 0.000 0.224 223 E C 0.787 177.091 176.600 -0.493 0.000 0.896 223 E CA -0.119 56.156 56.400 -0.208 0.000 1.224 223 E CB 0.525 30.156 29.700 -0.114 0.000 1.206 223 E HN 0.317 nan 8.360 nan 0.000 0.576 224 H N -0.967 117.860 119.070 -0.405 0.000 3.643 224 H HA 0.252 4.808 4.556 -0.001 0.000 0.256 224 H C -0.251 174.899 175.328 -0.297 0.000 1.107 224 H CA 0.146 55.923 56.048 -0.452 0.000 1.175 224 H CB 1.673 30.900 29.762 -0.891 0.000 1.519 224 H HN -0.072 nan 8.280 nan 0.000 0.565 225 V N 3.470 123.303 119.914 -0.135 0.000 2.364 225 V HA 0.043 4.163 4.120 -0.001 0.000 0.272 225 V C 1.506 177.588 176.094 -0.020 0.000 1.036 225 V CA 0.240 62.534 62.300 -0.010 0.000 0.880 225 V CB 1.402 33.266 31.823 0.067 0.000 0.991 225 V HN 0.468 nan 8.190 nan 0.000 0.460 226 T N 1.913 116.462 114.554 -0.009 0.000 3.010 226 T HA 0.122 4.472 4.350 -0.001 0.000 0.252 226 T C 0.834 175.530 174.700 -0.007 0.000 1.047 226 T CA 0.074 62.164 62.100 -0.017 0.000 1.140 226 T CB 0.026 68.883 68.868 -0.018 0.000 0.885 226 T HN 0.503 nan 8.240 nan 0.000 0.464 227 K N 3.036 123.440 120.400 0.007 0.000 2.455 227 K HA 0.167 4.487 4.320 -0.001 0.000 0.269 227 K C -2.385 174.206 176.600 -0.014 0.000 0.972 227 K CA -1.130 55.155 56.287 -0.003 0.000 0.938 227 K CB -0.180 32.323 32.500 0.005 0.000 0.931 227 K HN 0.309 nan 8.250 nan 0.000 0.507 228 P HA 0.092 nan 4.420 nan 0.000 0.275 228 P C -0.857 176.412 177.300 -0.052 0.000 1.227 228 P CA -0.233 62.841 63.100 -0.043 0.000 0.781 228 P CB 0.913 32.577 31.700 -0.060 0.000 0.906 229 V N 3.819 123.711 119.914 -0.037 0.000 2.531 229 V HA 0.254 4.373 4.120 -0.001 0.000 0.301 229 V C 0.108 176.182 176.094 -0.033 0.000 1.034 229 V CA -0.741 61.537 62.300 -0.035 0.000 0.865 229 V CB 2.277 34.095 31.823 -0.010 0.000 0.995 229 V HN 0.280 nan 8.190 nan 0.000 0.424 230 V N 3.756 123.644 119.914 -0.043 0.000 2.384 230 V HA 0.823 4.943 4.120 -0.001 0.000 0.287 230 V C 0.603 176.701 176.094 0.005 0.000 1.020 230 V CA -0.211 62.077 62.300 -0.019 0.000 0.850 230 V CB 1.614 33.409 31.823 -0.048 0.000 0.987 230 V HN 0.971 nan 8.190 nan 0.000 0.436 231 G N 3.179 112.005 108.800 0.043 0.000 2.495 231 G HA2 0.610 4.570 3.960 -0.001 0.000 0.318 231 G HA3 0.610 4.570 3.960 -0.001 0.000 0.318 231 G C -1.993 173.009 174.900 0.169 0.000 1.257 231 G CA -0.512 44.610 45.100 0.037 0.000 0.962 231 G HN 0.561 nan 8.290 nan 0.000 0.483 232 Y N 2.829 123.122 120.300 -0.013 0.000 2.406 232 Y HA 0.638 5.187 4.550 -0.001 0.000 0.340 232 Y C -1.211 174.577 175.900 -0.187 0.000 0.975 232 Y CA -1.904 56.221 58.100 0.042 0.000 1.056 232 Y CB 1.561 40.069 38.460 0.081 0.000 1.210 232 Y HN 0.335 nan 8.280 nan 0.000 0.448 233 I N 6.150 125.940 120.570 -1.299 0.000 2.355 233 I HA 0.520 4.690 4.170 -0.001 0.000 0.288 233 I C 0.158 175.621 176.117 -1.090 0.000 0.999 233 I CA -0.910 59.663 61.300 -1.212 0.000 1.163 233 I CB 0.672 37.848 38.000 -1.373 0.000 1.316 233 I HN 0.814 nan 8.210 nan 0.000 0.454 234 A N 4.037 126.408 122.820 -0.748 0.000 2.340 234 A HA 0.690 5.010 4.320 -0.001 0.000 0.268 234 A C 0.932 178.426 177.584 -0.150 0.000 1.100 234 A CA 0.400 52.240 52.037 -0.328 0.000 0.803 234 A CB 0.575 19.520 19.000 -0.092 0.000 1.043 234 A HN 1.358 nan 8.150 nan 0.000 0.488 235 G N 0.658 109.436 108.800 -0.036 0.000 2.151 235 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.156 235 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.156 235 G C 0.449 175.355 174.900 0.010 0.000 1.017 235 G CA 0.115 45.206 45.100 -0.015 0.000 0.686 235 G HN 1.065 nan 8.290 nan 0.000 0.503 236 V N 0.878 120.826 119.914 0.056 0.000 2.453 236 V HA -0.069 4.051 4.120 -0.001 0.000 0.247 236 V C 2.791 178.920 176.094 0.058 0.000 1.048 236 V CA 2.857 65.208 62.300 0.085 0.000 1.049 236 V CB -0.403 31.508 31.823 0.146 0.000 0.672 236 V HN 0.953 nan 8.190 nan 0.000 0.457 237 T N -1.500 113.087 114.554 0.054 0.000 3.219 237 T HA 0.419 4.769 4.350 -0.001 0.000 0.249 237 T C 0.557 175.273 174.700 0.026 0.000 1.099 237 T CA 0.424 62.548 62.100 0.039 0.000 0.988 237 T CB -0.283 68.610 68.868 0.042 0.000 0.999 237 T HN 0.396 nan 8.240 nan 0.000 0.550 238 A N 3.352 126.184 122.820 0.021 0.000 2.388 238 A HA 0.613 4.932 4.320 -0.001 0.000 0.257 238 A C -1.714 175.876 177.584 0.010 0.000 1.095 238 A CA -1.491 50.552 52.037 0.011 0.000 0.791 238 A CB 0.102 19.105 19.000 0.004 0.000 1.029 238 A HN 0.457 nan 8.150 nan 0.000 0.489 239 P HA 0.271 nan 4.420 nan 0.000 0.276 239 P C -0.711 176.592 177.300 0.005 0.000 1.244 239 P CA -0.335 62.769 63.100 0.007 0.000 0.801 239 P CB 0.781 32.484 31.700 0.005 0.000 1.006 240 K N -0.255 120.148 120.400 0.005 0.000 2.098 240 K HA 0.406 4.725 4.320 -0.001 0.000 0.257 240 K C 0.919 177.520 176.600 0.002 0.000 0.999 240 K CA 0.122 56.411 56.287 0.003 0.000 0.924 240 K CB 0.080 32.582 32.500 0.004 0.000 1.028 240 K HN 0.786 nan 8.250 nan 0.000 0.466 241 G N 1.675 110.476 108.800 0.001 0.000 2.321 241 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.287 241 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.287 241 G C -0.265 174.635 174.900 -0.000 0.000 1.018 241 G CA 0.370 45.470 45.100 -0.000 0.000 0.855 241 G HN 0.273 nan 8.290 nan 0.000 0.507 242 K N -0.185 120.215 120.400 0.000 0.000 2.463 242 K HA 0.360 4.680 4.320 -0.001 0.000 0.255 242 K C 0.306 176.905 176.600 -0.001 0.000 0.942 242 K CA -1.002 55.284 56.287 -0.001 0.000 0.814 242 K CB 1.314 33.814 32.500 -0.001 0.000 1.122 242 K HN 0.390 nan 8.250 nan 0.000 0.425 243 R N 4.035 124.535 120.500 -0.000 0.000 2.421 243 R HA 0.102 4.442 4.340 -0.001 0.000 0.305 243 R C -0.108 176.189 176.300 -0.006 0.000 1.039 243 R CA -0.014 56.087 56.100 0.002 0.000 1.003 243 R CB 0.417 30.720 30.300 0.005 0.000 0.959 243 R HN 0.327 nan 8.270 nan 0.000 0.427 244 M N 5.400 124.994 119.600 -0.010 0.000 3.512 244 M HA 0.179 4.658 4.480 -0.001 0.000 0.231 244 M C 0.992 177.247 176.300 -0.076 0.000 1.345 244 M CA 0.107 55.386 55.300 -0.034 0.000 1.504 244 M CB -0.251 32.330 32.600 -0.033 0.000 1.074 244 M HN 1.037 nan 8.290 nan 0.000 0.615 245 G N 0.862 109.626 108.800 -0.060 0.000 5.356 245 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.309 245 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.309 245 G C 0.157 175.042 174.900 -0.024 0.000 1.451 245 G CA -0.125 44.920 45.100 -0.091 0.000 0.978 245 G HN 0.653 nan 8.290 nan 0.000 0.771 246 H N 1.892 120.953 119.070 -0.015 0.000 3.001 246 H HA 0.361 4.917 4.556 -0.001 0.000 0.334 246 H C 1.792 177.105 175.328 -0.025 0.000 1.034 246 H CA 0.181 56.215 56.048 -0.023 0.000 1.420 246 H CB 1.209 30.953 29.762 -0.030 0.000 1.405 246 H HN 0.738 nan 8.280 nan 0.000 0.593 247 A N 3.668 126.550 122.820 0.103 0.000 1.917 247 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 247 A C 2.489 180.089 177.584 0.026 0.000 1.182 247 A CA 1.815 53.874 52.037 0.036 0.000 0.633 247 A CB -0.898 18.104 19.000 0.003 0.000 0.819 247 A HN 0.882 nan 8.150 nan 0.000 0.448 248 G N -1.215 107.596 108.800 0.020 0.000 2.712 248 G HA2 0.318 4.278 3.960 -0.001 0.000 0.212 248 G HA3 0.318 4.278 3.960 -0.001 0.000 0.212 248 G C 0.719 175.638 174.900 0.031 0.000 1.142 248 G CA 0.602 45.700 45.100 -0.002 0.000 0.789 248 G HN 0.867 nan 8.290 nan 0.000 0.535 249 A N 0.690 123.561 122.820 0.085 0.000 2.915 249 A HA 0.629 4.949 4.320 -0.001 0.000 0.292 249 A C -0.402 177.198 177.584 0.028 0.000 1.632 249 A CA -0.143 51.935 52.037 0.069 0.000 1.337 249 A CB -0.591 18.464 19.000 0.093 0.000 1.111 249 A HN 0.532 nan 8.150 nan 0.000 0.569 250 I N 1.545 122.124 120.570 0.014 0.000 2.731 250 I HA 0.357 4.527 4.170 -0.001 0.000 0.289 250 I C -1.425 174.692 176.117 0.000 0.000 1.399 250 I CA -0.940 60.364 61.300 0.005 0.000 1.048 250 I CB 1.513 39.515 38.000 0.004 0.000 1.345 250 I HN 0.338 nan 8.210 nan 0.000 0.425 251 I N 7.682 128.252 120.570 -0.001 0.000 2.278 251 I HA 0.371 4.541 4.170 -0.001 0.000 0.296 251 I C 0.570 176.686 176.117 -0.002 0.000 1.121 251 I CA 0.006 61.305 61.300 -0.002 0.000 1.267 251 I CB 0.891 38.890 38.000 -0.001 0.000 1.447 251 I HN 0.606 nan 8.210 nan 0.000 0.509 252 A N 4.905 127.723 122.820 -0.003 0.000 2.274 252 A HA 0.611 4.931 4.320 -0.001 0.000 0.309 252 A C 1.030 178.612 177.584 -0.003 0.000 1.226 252 A CA 0.002 52.037 52.037 -0.003 0.000 0.853 252 A CB 0.507 19.504 19.000 -0.005 0.000 1.146 252 A HN 1.033 nan 8.150 nan 0.000 0.518 253 G N 1.665 110.464 108.800 -0.002 0.000 2.338 253 G HA2 0.157 4.117 3.960 -0.001 0.000 0.296 253 G HA3 0.157 4.117 3.960 -0.001 0.000 0.296 253 G C 1.484 176.384 174.900 0.000 0.000 1.040 253 G CA 0.970 46.070 45.100 -0.001 0.000 1.004 253 G HN 2.711 nan 8.290 nan 0.000 0.509 254 G N -1.472 107.329 108.800 0.001 0.000 2.225 254 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.272 254 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.272 254 G C 0.612 175.513 174.900 0.002 0.000 0.996 254 G CA 1.518 46.620 45.100 0.002 0.000 0.710 254 G HN 0.948 nan 8.290 nan 0.000 0.522 255 K N -0.456 119.944 120.400 0.000 0.000 2.166 255 K HA 0.672 4.991 4.320 -0.001 0.000 0.245 255 K C 0.955 177.553 176.600 -0.003 0.000 0.967 255 K CA -0.263 56.024 56.287 -0.000 0.000 0.863 255 K CB 1.173 33.672 32.500 -0.001 0.000 1.107 255 K HN 1.235 nan 8.250 nan 0.000 0.436 256 G N 1.094 109.891 108.800 -0.004 0.000 2.212 256 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.255 256 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.255 256 G C 0.192 175.083 174.900 -0.016 0.000 1.062 256 G CA 0.568 45.661 45.100 -0.010 0.000 0.815 256 G HN 0.753 nan 8.290 nan 0.000 0.497 257 T N -3.051 111.497 114.554 -0.011 0.000 2.882 257 T HA 0.725 5.074 4.350 -0.001 0.000 0.287 257 T C 1.782 176.467 174.700 -0.025 0.000 1.014 257 T CA 0.398 62.493 62.100 -0.008 0.000 1.049 257 T CB 1.824 70.697 68.868 0.009 0.000 1.001 257 T HN 1.441 nan 8.240 nan 0.000 0.525 258 A N 1.239 124.043 122.820 -0.026 0.000 1.940 258 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 258 A C 2.030 179.626 177.584 0.020 0.000 1.176 258 A CA 1.657 53.653 52.037 -0.069 0.000 0.631 258 A CB -0.916 18.071 19.000 -0.022 0.000 0.814 258 A HN 0.900 nan 8.150 nan 0.000 0.446 259 D N -0.473 119.992 120.400 0.107 0.000 2.117 259 D HA -0.092 4.548 4.640 -0.001 0.000 0.198 259 D C 1.943 178.314 176.300 0.118 0.000 0.982 259 D CA 1.273 55.377 54.000 0.175 0.000 0.828 259 D CB -0.364 40.503 40.800 0.112 0.000 0.967 259 D HN 0.635 nan 8.370 nan 0.000 0.464 260 E N 0.664 120.894 120.200 0.049 0.000 2.058 260 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 260 E C 2.017 178.623 176.600 0.011 0.000 0.997 260 E CA 1.058 57.474 56.400 0.028 0.000 0.801 260 E CB 0.068 29.773 29.700 0.007 0.000 0.746 260 E HN 0.249 nan 8.360 nan 0.000 0.450 261 K N -0.103 120.271 120.400 -0.043 0.000 2.057 261 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 261 K C 1.959 178.506 176.600 -0.088 0.000 1.050 261 K CA 1.019 57.239 56.287 -0.110 0.000 0.935 261 K CB -0.194 32.175 32.500 -0.217 0.000 0.715 261 K HN 0.014 nan 8.250 nan 0.000 0.439 262 F N 1.558 121.475 119.950 -0.056 0.000 2.069 262 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 262 F C 2.532 178.313 175.800 -0.032 0.000 1.113 262 F CA 1.266 59.238 58.000 -0.047 0.000 1.214 262 F CB -0.984 37.995 39.000 -0.034 0.000 0.978 262 F HN 0.034 nan 8.300 nan 0.000 0.474 263 A N 0.117 123.052 122.820 0.192 0.000 1.849 263 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 263 A C 2.482 180.104 177.584 0.063 0.000 1.202 263 A CA 2.661 54.758 52.037 0.099 0.000 0.629 263 A CB -1.595 17.446 19.000 0.069 0.000 0.834 263 A HN 0.376 nan 8.150 nan 0.000 0.447 264 A N -0.565 122.278 122.820 0.039 0.000 1.915 264 A HA -0.219 4.101 4.320 -0.001 0.000 0.220 264 A C 2.244 179.839 177.584 0.017 0.000 1.198 264 A CA 2.035 54.083 52.037 0.019 0.000 0.647 264 A CB -0.842 18.159 19.000 0.001 0.000 0.825 264 A HN 0.540 nan 8.150 nan 0.000 0.456 265 L N -1.402 119.830 121.223 0.015 0.000 2.027 265 L HA -0.197 4.142 4.340 -0.001 0.000 0.206 265 L C 2.631 179.521 176.870 0.032 0.000 1.074 265 L CA 1.761 56.607 54.840 0.010 0.000 0.745 265 L CB -0.646 41.410 42.059 -0.005 0.000 0.898 265 L HN 0.453 nan 8.230 nan 0.000 0.433 266 E N 0.226 120.461 120.200 0.059 0.000 2.085 266 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 266 E C 2.072 178.688 176.600 0.027 0.000 0.994 266 E CA 1.246 57.674 56.400 0.047 0.000 0.801 266 E CB -0.190 29.542 29.700 0.052 0.000 0.743 266 E HN 0.489 nan 8.360 nan 0.000 0.453 267 A N 0.206 123.041 122.820 0.026 0.000 2.239 267 A HA 0.163 4.482 4.320 -0.001 0.000 0.209 267 A C 1.811 179.403 177.584 0.012 0.000 1.171 267 A CA 1.073 53.121 52.037 0.017 0.000 0.768 267 A CB -0.046 18.965 19.000 0.018 0.000 0.790 267 A HN 0.238 nan 8.150 nan 0.000 0.478 268 A N -1.844 120.983 122.820 0.012 0.000 2.469 268 A HA 0.494 4.813 4.320 -0.001 0.000 0.245 268 A C 1.264 178.849 177.584 0.003 0.000 1.221 268 A CA 0.724 52.766 52.037 0.008 0.000 0.946 268 A CB -0.382 18.625 19.000 0.012 0.000 1.049 268 A HN 1.782 nan 8.150 nan 0.000 0.529 269 G N -0.385 108.418 108.800 0.005 0.000 2.370 269 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.268 269 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.268 269 G C -0.403 174.499 174.900 0.004 0.000 1.122 269 G CA 0.020 45.121 45.100 0.002 0.000 0.963 269 G HN 0.962 nan 8.290 nan 0.000 0.500 270 V N 1.111 121.032 119.914 0.012 0.000 2.444 270 V HA 0.459 4.578 4.120 -0.001 0.000 0.294 270 V C 0.519 176.630 176.094 0.028 0.000 1.022 270 V CA -1.584 60.724 62.300 0.014 0.000 0.850 270 V CB 1.909 33.739 31.823 0.010 0.000 0.992 270 V HN 0.301 nan 8.190 nan 0.000 0.426 271 K N 3.993 124.404 120.400 0.018 0.000 2.315 271 K HA 0.092 4.412 4.320 -0.001 0.000 0.281 271 K C 0.423 177.059 176.600 0.060 0.000 1.086 271 K CA 0.139 56.441 56.287 0.024 0.000 1.042 271 K CB 0.214 32.717 32.500 0.004 0.000 0.949 271 K HN 0.904 nan 8.250 nan 0.000 0.450 272 T N 0.314 114.919 114.554 0.085 0.000 2.891 272 T HA 0.134 4.483 4.350 -0.001 0.000 0.315 272 T C 0.340 175.113 174.700 0.123 0.000 1.054 272 T CA -0.792 61.416 62.100 0.180 0.000 0.958 272 T CB 0.828 69.858 68.868 0.269 0.000 1.008 272 T HN 0.169 nan 8.240 nan 0.000 0.521 273 V N 5.294 125.307 119.914 0.165 0.000 2.485 273 V HA 0.148 4.267 4.120 -0.001 0.000 0.287 273 V C 1.298 177.491 176.094 0.164 0.000 1.022 273 V CA -0.335 62.028 62.300 0.105 0.000 1.067 273 V CB 0.100 31.965 31.823 0.071 0.000 0.967 273 V HN 0.767 nan 8.190 nan 0.000 0.479 274 R N 3.762 124.258 120.500 -0.008 0.000 2.280 274 R HA 0.083 4.422 4.340 -0.001 0.000 0.207 274 R C 0.745 177.112 176.300 0.111 0.000 1.043 274 R CA 0.598 56.668 56.100 -0.050 0.000 1.006 274 R CB -0.160 30.045 30.300 -0.157 0.000 0.885 274 R HN 0.649 nan 8.270 nan 0.000 0.467 275 S N 0.087 115.793 115.700 0.011 0.000 2.521 275 S HA 0.276 4.746 4.470 -0.001 0.000 0.295 275 S C 0.806 175.206 174.600 -0.333 0.000 1.098 275 S CA -0.777 57.362 58.200 -0.101 0.000 0.999 275 S CB 1.221 64.387 63.200 -0.056 0.000 1.034 275 S HN 0.242 nan 8.310 nan 0.000 0.483 276 L N 2.937 123.769 121.223 -0.653 0.000 2.675 276 L HA 0.380 4.720 4.340 -0.001 0.000 0.238 276 L C 1.573 178.277 176.870 -0.277 0.000 1.155 276 L CA 0.935 55.358 54.840 -0.695 0.000 0.881 276 L CB -0.554 41.038 42.059 -0.777 0.000 1.008 276 L HN 0.601 nan 8.230 nan 0.000 0.443 277 A N 0.392 123.108 122.820 -0.174 0.000 1.984 277 A HA -0.018 4.302 4.320 -0.001 0.000 0.214 277 A C 1.273 178.829 177.584 -0.046 0.000 1.173 277 A CA 0.746 52.739 52.037 -0.073 0.000 0.673 277 A CB -0.119 18.858 19.000 -0.037 0.000 0.830 277 A HN 0.553 nan 8.150 nan 0.000 0.453 278 D N -0.083 120.278 120.400 -0.064 0.000 2.706 278 D HA 0.238 4.878 4.640 -0.001 0.000 0.236 278 D C 0.985 177.248 176.300 -0.062 0.000 1.231 278 D CA -0.041 53.938 54.000 -0.036 0.000 0.828 278 D CB 0.157 40.949 40.800 -0.015 0.000 1.015 278 D HN 0.467 nan 8.370 nan 0.000 0.484 279 I N 0.643 121.155 120.570 -0.096 0.000 2.296 279 I HA -0.050 4.120 4.170 -0.001 0.000 0.242 279 I C 2.634 178.650 176.117 -0.170 0.000 1.087 279 I CA 0.854 62.097 61.300 -0.095 0.000 1.393 279 I CB -0.255 37.700 38.000 -0.075 0.000 1.093 279 I HN 0.103 nan 8.210 nan 0.000 0.421 280 G N 0.565 109.202 108.800 -0.271 0.000 2.476 280 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 280 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 280 G C 1.538 175.982 174.900 -0.760 0.000 1.164 280 G CA 0.718 45.428 45.100 -0.650 0.000 0.768 280 G HN 0.228 nan 8.290 nan 0.000 0.560 281 E N 0.860 120.827 120.200 -0.388 0.000 2.013 281 E HA -0.171 4.179 4.350 -0.001 0.000 0.202 281 E C 3.025 179.640 176.600 0.025 0.000 1.018 281 E CA 1.328 57.736 56.400 0.013 0.000 0.834 281 E CB -0.943 28.818 29.700 0.102 0.000 0.770 281 E HN 0.292 nan 8.360 nan 0.000 0.459 282 A N 0.979 123.788 122.820 -0.018 0.000 2.032 282 A HA -0.183 4.136 4.320 -0.001 0.000 0.221 282 A C 2.466 180.027 177.584 -0.038 0.000 1.165 282 A CA 1.310 53.340 52.037 -0.011 0.000 0.645 282 A CB -0.689 18.302 19.000 -0.016 0.000 0.807 282 A HN 0.246 nan 8.150 nan 0.000 0.453 283 L N -0.977 120.183 121.223 -0.104 0.000 2.056 283 L HA -0.198 4.142 4.340 -0.001 0.000 0.207 283 L C 2.599 179.412 176.870 -0.095 0.000 1.078 283 L CA 1.891 56.590 54.840 -0.235 0.000 0.749 283 L CB -0.404 41.340 42.059 -0.526 0.000 0.901 283 L HN 0.510 nan 8.230 nan 0.000 0.433 284 K N -0.532 120.008 120.400 0.233 0.000 2.127 284 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 284 K C 1.664 178.396 176.600 0.221 0.000 1.047 284 K CA 1.843 58.418 56.287 0.481 0.000 0.927 284 K CB -0.070 32.713 32.500 0.471 0.000 0.716 284 K HN 0.262 nan 8.250 nan 0.000 0.450 285 T N 0.702 115.324 114.554 0.114 0.000 2.700 285 T HA -0.152 4.197 4.350 -0.001 0.000 0.226 285 T C 1.734 176.457 174.700 0.039 0.000 1.209 285 T CA 2.001 64.141 62.100 0.066 0.000 1.755 285 T CB -0.587 68.302 68.868 0.036 0.000 1.080 285 T HN 0.256 nan 8.240 nan 0.000 0.380 286 V N 0.009 119.924 119.914 0.002 0.000 2.467 286 V HA -0.136 3.983 4.120 -0.001 0.000 0.266 286 V C 1.217 177.295 176.094 -0.028 0.000 1.124 286 V CA 1.347 63.635 62.300 -0.018 0.000 1.121 286 V CB -1.185 30.613 31.823 -0.041 0.000 0.695 286 V HN 0.357 nan 8.190 nan 0.000 0.466 287 L N 0.000 121.199 121.223 -0.041 0.000 2.949 287 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 287 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 287 L CB 0.000 41.926 42.059 -0.222 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502