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 2nu8_1_D DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNTPGVITPG 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 0.000 174.665 174.600 0.109 0.000 1.055 1 S CA 0.000 58.281 58.200 0.135 0.000 1.107 1 S CB 0.000 63.258 63.200 0.097 0.000 0.593 2 I N -1.043 119.581 120.570 0.089 0.000 3.042 2 I HA 0.696 4.865 4.170 -0.001 0.000 0.310 2 I C 0.880 176.977 176.117 -0.033 0.000 1.117 2 I CA -1.497 59.797 61.300 -0.009 0.000 1.003 2 I CB 1.338 39.254 38.000 -0.140 0.000 1.228 2 I HN 0.894 nan 8.210 nan 0.000 0.443 3 L N 0.817 122.003 121.223 -0.061 0.000 3.363 3 L HA -0.297 4.043 4.340 -0.001 0.000 0.346 3 L C 0.249 177.098 176.870 -0.034 0.000 3.762 3 L CA 2.271 57.075 54.840 -0.060 0.000 1.796 3 L CB -1.311 40.701 42.059 -0.079 0.000 3.000 3 L HN 0.842 nan 8.230 nan 0.000 0.779 4 I N -2.533 118.027 120.570 -0.017 0.000 2.969 4 I HA 0.801 4.970 4.170 -0.001 0.000 0.307 4 I C -1.146 174.980 176.117 0.014 0.000 1.149 4 I CA -0.624 60.672 61.300 -0.006 0.000 1.008 4 I CB 2.255 40.247 38.000 -0.014 0.000 1.232 4 I HN 0.237 nan 8.210 nan 0.000 0.435 5 D N 1.629 122.041 120.400 0.020 0.000 2.825 5 D HA 0.229 4.869 4.640 -0.001 0.000 0.327 5 D C 0.165 176.488 176.300 0.039 0.000 1.277 5 D CA -0.684 53.337 54.000 0.035 0.000 0.950 5 D CB 0.771 41.591 40.800 0.032 0.000 1.438 5 D HN 0.693 nan 8.370 nan 0.000 0.526 6 K N -0.668 119.758 120.400 0.044 0.000 2.281 6 K HA -0.100 4.219 4.320 -0.001 0.000 0.203 6 K C 0.583 177.202 176.600 0.032 0.000 1.046 6 K CA 1.106 57.420 56.287 0.044 0.000 0.938 6 K CB -0.426 32.096 32.500 0.038 0.000 0.737 6 K HN 0.186 nan 8.250 nan 0.000 0.458 7 N N 0.763 119.477 118.700 0.023 0.000 2.424 7 N HA -0.019 4.720 4.740 -0.001 0.000 0.178 7 N C -0.218 175.298 175.510 0.010 0.000 1.060 7 N CA 0.484 53.543 53.050 0.015 0.000 0.901 7 N CB 0.151 38.644 38.487 0.011 0.000 0.979 7 N HN 0.132 nan 8.380 nan 0.000 0.451 8 T N 2.264 116.824 114.554 0.010 0.000 2.792 8 T HA 0.011 4.361 4.350 -0.001 0.000 0.286 8 T C 0.494 175.196 174.700 0.003 0.000 0.970 8 T CA 0.551 62.652 62.100 0.002 0.000 1.187 8 T CB 0.321 69.189 68.868 0.000 0.000 0.915 8 T HN -0.012 nan 8.240 nan 0.000 0.529 9 K N 2.715 123.111 120.400 -0.006 0.000 2.201 9 K HA 0.529 4.849 4.320 -0.001 0.000 0.278 9 K C -0.655 175.935 176.600 -0.017 0.000 1.027 9 K CA -0.534 55.748 56.287 -0.008 0.000 0.909 9 K CB 1.123 33.615 32.500 -0.012 0.000 1.062 9 K HN 0.313 nan 8.250 nan 0.000 0.465 10 V N 5.043 124.947 119.914 -0.015 0.000 2.656 10 V HA 0.505 4.625 4.120 -0.001 0.000 0.307 10 V C -0.134 175.932 176.094 -0.047 0.000 1.051 10 V CA -1.009 61.277 62.300 -0.024 0.000 0.893 10 V CB 1.327 33.147 31.823 -0.004 0.000 0.999 10 V HN 0.675 nan 8.190 nan 0.000 0.426 11 I N 0.797 121.331 120.570 -0.059 0.000 2.863 11 I HA 0.830 4.999 4.170 -0.001 0.000 0.311 11 I C -0.463 175.605 176.117 -0.081 0.000 1.026 11 I CA -0.574 60.664 61.300 -0.103 0.000 1.077 11 I CB 2.031 39.986 38.000 -0.075 0.000 1.262 11 I HN 0.680 nan 8.210 nan 0.000 0.461 12 C N 3.426 122.638 119.300 -0.146 0.000 2.340 12 C HA 0.470 4.930 4.460 -0.001 0.000 0.323 12 C C -0.263 174.792 174.990 0.107 0.000 1.260 12 C CA -0.165 58.874 59.018 0.035 0.000 1.464 12 C CB 0.888 28.729 27.740 0.169 0.000 2.156 12 C HN 0.894 nan 8.230 nan 0.000 0.476 13 Q N 3.113 122.995 119.800 0.137 0.000 2.256 13 Q HA 0.488 4.828 4.340 -0.001 0.000 0.254 13 Q C 0.989 177.128 176.000 0.232 0.000 0.916 13 Q CA 0.673 56.564 55.803 0.146 0.000 0.932 13 Q CB 1.494 30.283 28.738 0.085 0.000 1.207 13 Q HN 1.282 nan 8.270 nan 0.000 0.426 14 G N 2.038 110.977 108.800 0.230 0.000 2.132 14 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.234 14 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.234 14 G C 0.257 175.331 174.900 0.291 0.000 0.989 14 G CA 0.092 45.334 45.100 0.236 0.000 0.676 14 G HN 0.703 nan 8.290 nan 0.000 0.522 15 F N 2.515 122.535 119.950 0.117 0.000 2.111 15 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 15 F C 2.677 178.480 175.800 0.005 0.000 1.088 15 F CA 3.006 61.071 58.000 0.107 0.000 1.243 15 F CB -0.541 38.525 39.000 0.111 0.000 0.996 15 F HN 0.441 nan 8.300 nan 0.000 0.483 16 T N -2.023 112.420 114.554 -0.185 0.000 3.129 16 T HA 0.353 4.702 4.350 -0.001 0.000 0.251 16 T C 1.175 175.740 174.700 -0.225 0.000 1.117 16 T CA 0.205 61.959 62.100 -0.578 0.000 1.034 16 T CB -0.931 67.622 68.868 -0.525 0.000 0.968 16 T HN 0.322 nan 8.240 nan 0.000 0.526 17 G N 0.758 109.528 108.800 -0.051 0.000 2.588 17 G HA2 0.411 4.370 3.960 -0.001 0.000 0.281 17 G HA3 0.411 4.370 3.960 -0.001 0.000 0.281 17 G C 0.849 175.760 174.900 0.018 0.000 1.236 17 G CA -0.276 44.829 45.100 0.008 0.000 0.969 17 G HN 0.207 nan 8.290 nan 0.000 0.504 18 S N -0.261 115.459 115.700 0.033 0.000 2.351 18 S HA -0.150 4.320 4.470 -0.001 0.000 0.220 18 S C 2.397 177.020 174.600 0.040 0.000 1.035 18 S CA 1.244 59.464 58.200 0.033 0.000 1.031 18 S CB -0.244 62.970 63.200 0.023 0.000 0.928 18 S HN 0.554 nan 8.310 nan 0.000 0.433 19 Q N 0.678 120.510 119.800 0.055 0.000 2.123 19 Q HA 0.046 4.386 4.340 -0.001 0.000 0.199 19 Q C 2.474 178.323 176.000 -0.252 0.000 0.966 19 Q CA 1.388 57.226 55.803 0.058 0.000 0.845 19 Q CB -1.110 27.754 28.738 0.210 0.000 0.907 19 Q HN 0.607 nan 8.270 nan 0.000 0.439 20 G N 0.338 108.988 108.800 -0.250 0.000 2.418 20 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 20 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 20 G C 1.491 176.332 174.900 -0.099 0.000 1.158 20 G CA 1.447 46.365 45.100 -0.303 0.000 0.771 20 G HN 0.320 nan 8.290 nan 0.000 0.545 21 T N 0.739 115.278 114.554 -0.024 0.000 2.614 21 T HA -0.126 4.224 4.350 -0.001 0.000 0.263 21 T C 1.930 176.572 174.700 -0.097 0.000 1.055 21 T CA 1.244 63.335 62.100 -0.014 0.000 1.162 21 T CB -0.410 68.498 68.868 0.067 0.000 0.863 21 T HN 0.206 nan 8.240 nan 0.000 0.414 22 F N 1.880 121.707 119.950 -0.204 0.000 2.065 22 F HA -0.257 4.270 4.527 -0.001 0.000 0.298 22 F C 2.528 178.126 175.800 -0.335 0.000 1.112 22 F CA 1.761 59.588 58.000 -0.289 0.000 1.212 22 F CB -0.402 38.369 39.000 -0.381 0.000 0.975 22 F HN 0.328 nan 8.300 nan 0.000 0.476 23 H N -1.344 117.624 119.070 -0.170 0.000 2.495 23 H HA 0.019 4.574 4.556 -0.000 0.000 0.287 23 H C 2.437 177.682 175.328 -0.138 0.000 1.033 23 H CA 1.134 57.063 56.048 -0.198 0.000 1.307 23 H CB -0.255 29.438 29.762 -0.114 0.000 1.401 23 H HN 0.289 nan 8.280 nan 0.000 0.555 24 S N 0.422 116.117 115.700 -0.007 0.000 2.387 24 S HA -0.083 4.387 4.470 -0.001 0.000 0.226 24 S C 1.977 176.581 174.600 0.007 0.000 1.026 24 S CA 0.579 58.857 58.200 0.130 0.000 0.972 24 S CB 0.156 63.590 63.200 0.391 0.000 0.814 24 S HN 0.499 nan 8.310 nan 0.000 0.477 25 E N 0.886 120.995 120.200 -0.152 0.000 2.085 25 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 25 E C 2.329 178.813 176.600 -0.192 0.000 0.994 25 E CA 1.004 57.283 56.400 -0.202 0.000 0.801 25 E CB -0.057 29.449 29.700 -0.323 0.000 0.743 25 E HN 0.345 nan 8.360 nan 0.000 0.453 26 Q N 0.031 119.660 119.800 -0.285 0.000 2.050 26 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 26 Q C 2.239 178.231 176.000 -0.013 0.000 0.980 26 Q CA 1.459 57.154 55.803 -0.180 0.000 0.840 26 Q CB -0.540 28.077 28.738 -0.202 0.000 0.898 26 Q HN 0.277 nan 8.270 nan 0.000 0.424 27 A N 0.978 123.810 122.820 0.020 0.000 1.883 27 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 27 A C 2.240 179.886 177.584 0.102 0.000 1.186 27 A CA 1.306 53.386 52.037 0.071 0.000 0.624 27 A CB -0.781 18.272 19.000 0.088 0.000 0.822 27 A HN 0.319 nan 8.150 nan 0.000 0.444 28 I N -0.298 120.311 120.570 0.064 0.000 2.163 28 I HA -0.319 3.851 4.170 -0.001 0.000 0.243 28 I C 2.961 179.106 176.117 0.047 0.000 1.085 28 I CA 1.188 62.522 61.300 0.055 0.000 1.347 28 I CB -0.309 37.712 38.000 0.034 0.000 1.044 28 I HN 0.376 nan 8.210 nan 0.000 0.408 29 A N -0.378 122.459 122.820 0.028 0.000 1.972 29 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 29 A C 2.221 179.836 177.584 0.051 0.000 1.169 29 A CA 1.347 53.395 52.037 0.019 0.000 0.635 29 A CB -0.955 18.042 19.000 -0.006 0.000 0.810 29 A HN 0.547 nan 8.150 nan 0.000 0.446 30 Y N -0.118 120.169 120.300 -0.022 0.000 2.509 30 Y HA 0.210 4.760 4.550 -0.001 0.000 0.293 30 Y C 1.637 177.534 175.900 -0.004 0.000 1.133 30 Y CA 1.002 59.095 58.100 -0.011 0.000 1.283 30 Y CB 0.009 38.460 38.460 -0.015 0.000 1.001 30 Y HN 0.485 nan 8.280 nan 0.000 0.555 31 G N -0.190 108.670 108.800 0.099 0.000 2.144 31 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 31 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 31 G C 0.243 175.211 174.900 0.112 0.000 0.988 31 G CA 0.213 45.345 45.100 0.055 0.000 0.659 31 G HN 0.310 nan 8.290 nan 0.000 0.522 32 T N 1.264 115.919 114.554 0.167 0.000 2.916 32 T HA 0.299 4.649 4.350 -0.001 0.000 0.303 32 T C 0.933 175.679 174.700 0.076 0.000 1.025 32 T CA 0.307 62.481 62.100 0.124 0.000 1.142 32 T CB 0.737 69.666 68.868 0.102 0.000 0.947 32 T HN 0.280 nan 8.240 nan 0.000 0.544 33 K N 3.989 124.422 120.400 0.055 0.000 2.449 33 K HA 0.128 4.447 4.320 -0.001 0.000 0.237 33 K C 0.140 176.757 176.600 0.028 0.000 1.265 33 K CA -0.208 56.101 56.287 0.037 0.000 1.193 33 K CB -0.057 32.459 32.500 0.027 0.000 1.515 33 K HN 0.350 nan 8.250 nan 0.000 0.259 34 M N 1.931 121.552 119.600 0.036 0.000 2.219 34 M HA -0.011 4.469 4.480 -0.001 0.000 0.353 34 M C 1.168 177.472 176.300 0.006 0.000 1.304 34 M CA 0.283 55.593 55.300 0.016 0.000 1.115 34 M CB 0.837 33.466 32.600 0.049 0.000 1.664 34 M HN 0.251 nan 8.290 nan 0.000 0.459 35 V N 0.431 120.332 119.914 -0.021 0.000 3.556 35 V HA 0.699 4.818 4.120 -0.001 0.000 0.287 35 V C 0.552 176.659 176.094 0.023 0.000 1.422 35 V CA 0.546 62.853 62.300 0.012 0.000 1.038 35 V CB 0.164 31.999 31.823 0.019 0.000 0.850 35 V HN 0.936 nan 8.190 nan 0.000 0.437 36 G N -1.346 107.393 108.800 -0.101 0.000 2.313 36 G HA2 0.590 4.550 3.960 -0.001 0.000 0.296 36 G HA3 0.590 4.550 3.960 -0.001 0.000 0.296 36 G C -0.745 173.828 174.900 -0.545 0.000 1.356 36 G CA 0.072 45.084 45.100 -0.148 0.000 0.833 36 G HN 0.989 nan 8.290 nan 0.000 0.552 37 G N -1.969 106.564 108.800 -0.446 0.000 2.695 37 G HA2 0.736 4.696 3.960 -0.001 0.000 0.290 37 G HA3 0.736 4.696 3.960 -0.001 0.000 0.290 37 G C -1.782 173.190 174.900 0.120 0.000 1.410 37 G CA -0.437 44.407 45.100 -0.427 0.000 0.844 37 G HN 1.346 nan 8.290 nan 0.000 0.478 38 V N 0.394 120.402 119.914 0.157 0.000 2.483 38 V HA 0.707 4.826 4.120 -0.001 0.000 0.297 38 V C -0.452 175.733 176.094 0.150 0.000 1.027 38 V CA -0.526 61.880 62.300 0.177 0.000 0.855 38 V CB 1.742 33.643 31.823 0.129 0.000 0.995 38 V HN 0.791 nan 8.190 nan 0.000 0.424 39 T N 6.730 121.352 114.554 0.114 0.000 3.066 39 T HA 0.367 4.716 4.350 -0.001 0.000 0.318 39 T C -2.860 171.857 174.700 0.028 0.000 0.979 39 T CA -1.149 60.987 62.100 0.060 0.000 1.025 39 T CB 2.044 70.929 68.868 0.029 0.000 1.002 39 T HN 0.306 nan 8.240 nan 0.000 0.453 40 P HA 0.244 nan 4.420 nan 0.000 0.261 40 P C 1.082 178.368 177.300 -0.023 0.000 1.183 40 P CA 1.248 64.343 63.100 -0.008 0.000 0.761 40 P CB 0.376 32.054 31.700 -0.037 0.000 0.785 41 G N 3.137 111.929 108.800 -0.013 0.000 2.213 41 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.236 41 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.236 41 G C 0.614 175.501 174.900 -0.021 0.000 0.991 41 G CA -0.143 44.944 45.100 -0.021 0.000 0.629 41 G HN 0.543 nan 8.290 nan 0.000 0.517 42 K N 0.739 121.128 120.400 -0.018 0.000 2.564 42 K HA 0.393 4.713 4.320 -0.001 0.000 0.205 42 K C 1.165 177.747 176.600 -0.029 0.000 1.053 42 K CA 0.064 56.333 56.287 -0.030 0.000 1.072 42 K CB 1.118 33.588 32.500 -0.050 0.000 0.822 42 K HN 0.389 nan 8.250 nan 0.000 0.497 43 G N 0.020 108.815 108.800 -0.008 0.000 2.380 43 G HA2 0.308 4.268 3.960 -0.001 0.000 0.242 43 G HA3 0.308 4.268 3.960 -0.001 0.000 0.242 43 G C 0.934 175.807 174.900 -0.045 0.000 1.298 43 G CA 0.607 45.702 45.100 -0.009 0.000 0.878 43 G HN 0.365 nan 8.290 nan 0.000 0.542 44 G N 0.848 109.579 108.800 -0.114 0.000 2.157 44 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.248 44 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.248 44 G C 0.569 175.415 174.900 -0.089 0.000 0.979 44 G CA 1.141 46.184 45.100 -0.095 0.000 0.650 44 G HN 1.732 nan 8.290 nan 0.000 0.529 45 T N -2.128 112.368 114.554 -0.098 0.000 2.919 45 T HA 0.813 5.163 4.350 -0.001 0.000 0.282 45 T C 0.084 174.748 174.700 -0.060 0.000 1.020 45 T CA 0.370 62.434 62.100 -0.059 0.000 0.994 45 T CB 2.363 71.205 68.868 -0.042 0.000 1.180 45 T HN 1.420 nan 8.240 nan 0.000 0.566 46 T N -1.111 113.439 114.554 -0.007 0.000 2.907 46 T HA 0.622 4.972 4.350 -0.001 0.000 0.292 46 T C -1.458 173.307 174.700 0.108 0.000 1.043 46 T CA -0.661 61.462 62.100 0.038 0.000 1.003 46 T CB 1.550 70.426 68.868 0.014 0.000 1.084 46 T HN 1.108 nan 8.240 nan 0.000 0.483 47 H N 2.353 121.425 119.070 0.004 0.000 3.026 47 H HA 0.479 5.035 4.556 -0.001 0.000 0.352 47 H C 0.232 175.509 175.328 -0.084 0.000 1.090 47 H CA -0.778 55.194 56.048 -0.127 0.000 1.268 47 H CB 0.898 30.471 29.762 -0.314 0.000 1.816 47 H HN 0.882 nan 8.280 nan 0.000 0.518 48 L N 4.201 125.165 121.223 -0.431 0.000 3.843 48 L HA -0.273 4.067 4.340 -0.001 0.000 0.411 48 L C 1.161 178.015 176.870 -0.027 0.000 1.205 48 L CA 0.929 55.612 54.840 -0.261 0.000 0.945 48 L CB -1.663 40.235 42.059 -0.268 0.000 1.929 48 L HN 1.167 nan 8.230 nan 0.000 0.934 49 G N -0.595 108.195 108.800 -0.015 0.000 2.187 49 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.261 49 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.261 49 G C 0.093 175.037 174.900 0.074 0.000 1.000 49 G CA 0.866 45.981 45.100 0.024 0.000 0.718 49 G HN 0.400 nan 8.290 nan 0.000 0.519 50 L N 0.746 122.061 121.223 0.153 0.000 2.341 50 L HA 0.574 4.914 4.340 -0.001 0.000 0.267 50 L C -1.933 175.020 176.870 0.138 0.000 1.009 50 L CA -2.725 52.217 54.840 0.170 0.000 0.819 50 L CB 2.424 44.625 42.059 0.236 0.000 1.323 50 L HN -0.138 nan 8.230 nan 0.000 0.425 51 P HA 0.092 nan 4.420 nan 0.000 0.271 51 P C -0.909 176.132 177.300 -0.432 0.000 1.216 51 P CA -0.128 62.817 63.100 -0.259 0.000 0.771 51 P CB 1.369 32.861 31.700 -0.348 0.000 0.864 52 V N 4.713 124.374 119.914 -0.422 0.000 2.472 52 V HA 0.387 4.507 4.120 -0.001 0.000 0.290 52 V C 0.155 175.900 176.094 -0.583 0.000 1.037 52 V CA -0.222 61.922 62.300 -0.259 0.000 0.908 52 V CB 0.466 32.285 31.823 -0.007 0.000 0.985 52 V HN 0.377 nan 8.190 nan 0.000 0.454 53 F N 1.978 121.960 119.950 0.053 0.000 2.556 53 F HA 0.518 5.045 4.527 -0.000 0.000 0.327 53 F C 1.304 177.116 175.800 0.020 0.000 1.059 53 F CA -0.883 57.131 58.000 0.025 0.000 0.953 53 F CB 1.337 40.340 39.000 0.005 0.000 1.227 53 F HN 0.303 nan 8.300 nan 0.000 0.478 54 N N -0.317 118.505 118.700 0.203 0.000 2.354 54 N HA -0.035 4.705 4.740 -0.001 0.000 0.179 54 N C 0.331 175.899 175.510 0.096 0.000 1.021 54 N CA 0.988 54.103 53.050 0.108 0.000 0.887 54 N CB 0.100 38.631 38.487 0.073 0.000 0.974 54 N HN 0.767 nan 8.380 nan 0.000 0.437 55 T N -4.340 110.284 114.554 0.117 0.000 2.864 55 T HA 0.388 4.737 4.350 -0.001 0.000 0.299 55 T C 1.147 175.865 174.700 0.030 0.000 1.166 55 T CA -0.784 61.350 62.100 0.056 0.000 1.007 55 T CB 1.554 70.437 68.868 0.025 0.000 1.219 55 T HN -0.265 nan 8.240 nan 0.000 0.506 56 V N 1.431 121.344 119.914 -0.002 0.000 2.427 56 V HA -0.080 4.040 4.120 -0.001 0.000 0.248 56 V C 2.893 178.927 176.094 -0.100 0.000 1.051 56 V CA 1.573 63.848 62.300 -0.041 0.000 1.048 56 V CB -0.920 30.885 31.823 -0.030 0.000 0.666 56 V HN 0.827 nan 8.190 nan 0.000 0.456 57 R N 0.101 120.554 120.500 -0.078 0.000 2.081 57 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 57 R C 2.306 178.512 176.300 -0.157 0.000 1.131 57 R CA 1.724 57.765 56.100 -0.097 0.000 0.960 57 R CB -0.322 29.941 30.300 -0.061 0.000 0.856 57 R HN 0.615 nan 8.270 nan 0.000 0.436 58 E N 0.664 120.773 120.200 -0.152 0.000 2.051 58 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 58 E C 2.148 178.356 176.600 -0.652 0.000 0.991 58 E CA 1.227 57.486 56.400 -0.235 0.000 0.799 58 E CB -0.177 29.495 29.700 -0.047 0.000 0.748 58 E HN 0.374 nan 8.360 nan 0.000 0.449 59 A N 1.041 123.388 122.820 -0.788 0.000 1.883 59 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 59 A C 2.537 179.728 177.584 -0.655 0.000 1.186 59 A CA 1.489 52.793 52.037 -1.222 0.000 0.624 59 A CB -0.832 17.902 19.000 -0.444 0.000 0.822 59 A HN 0.136 nan 8.150 nan 0.000 0.444 60 V N -0.296 119.404 119.914 -0.357 0.000 2.407 60 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 60 V C 3.022 178.995 176.094 -0.202 0.000 1.055 60 V CA 1.944 64.112 62.300 -0.221 0.000 1.049 60 V CB -1.143 30.594 31.823 -0.144 0.000 0.662 60 V HN 0.638 nan 8.190 nan 0.000 0.455 61 A N -0.197 122.491 122.820 -0.220 0.000 1.898 61 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 61 A C 2.343 179.833 177.584 -0.156 0.000 1.181 61 A CA 1.855 53.799 52.037 -0.155 0.000 0.620 61 A CB -0.596 18.326 19.000 -0.130 0.000 0.819 61 A HN 0.558 nan 8.150 nan 0.000 0.442 62 A N -0.934 121.732 122.820 -0.257 0.000 2.016 62 A HA 0.084 4.404 4.320 -0.001 0.000 0.217 62 A C 2.188 179.718 177.584 -0.089 0.000 1.162 62 A CA 2.157 54.098 52.037 -0.161 0.000 0.662 62 A CB -0.553 18.332 19.000 -0.190 0.000 0.812 62 A HN 0.759 nan 8.150 nan 0.000 0.450 63 T N -6.567 107.902 114.554 -0.141 0.000 2.954 63 T HA 0.418 4.767 4.350 -0.001 0.000 0.252 63 T C 1.414 176.079 174.700 -0.058 0.000 0.983 63 T CA 1.133 63.197 62.100 -0.059 0.000 0.941 63 T CB 0.250 69.095 68.868 -0.038 0.000 1.141 63 T HN 1.651 nan 8.240 nan 0.000 0.500 64 G N 1.927 110.677 108.800 -0.083 0.000 2.148 64 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.254 64 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.254 64 G C 0.383 175.250 174.900 -0.055 0.000 0.981 64 G CA 0.050 45.114 45.100 -0.061 0.000 0.670 64 G HN 1.325 nan 8.290 nan 0.000 0.528 65 A N 0.219 123.000 122.820 -0.066 0.000 2.540 65 A HA 0.566 4.886 4.320 -0.001 0.000 0.239 65 A C 1.575 179.127 177.584 -0.054 0.000 1.061 65 A CA 1.708 53.712 52.037 -0.055 0.000 0.758 65 A CB 0.216 19.178 19.000 -0.063 0.000 0.991 65 A HN 1.587 nan 8.150 nan 0.000 0.502 66 T N -0.932 113.597 114.554 -0.043 0.000 3.023 66 T HA 0.547 4.897 4.350 -0.001 0.000 0.253 66 T C 0.412 175.087 174.700 -0.043 0.000 1.038 66 T CA 0.563 62.637 62.100 -0.042 0.000 0.962 66 T CB 0.003 68.850 68.868 -0.035 0.000 1.018 66 T HN 1.478 nan 8.240 nan 0.000 0.521 67 A N 0.572 123.367 122.820 -0.041 0.000 2.414 67 A HA 0.805 5.125 4.320 -0.001 0.000 0.306 67 A C -0.513 177.046 177.584 -0.042 0.000 1.054 67 A CA -0.752 51.260 52.037 -0.042 0.000 0.724 67 A CB 2.041 21.019 19.000 -0.036 0.000 1.267 67 A HN 0.221 nan 8.150 nan 0.000 0.418 68 S N 0.290 115.963 115.700 -0.044 0.000 2.526 68 S HA 0.649 5.119 4.470 -0.001 0.000 0.293 68 S C -1.323 173.249 174.600 -0.047 0.000 1.092 68 S CA -0.437 57.739 58.200 -0.039 0.000 0.980 68 S CB 1.500 64.678 63.200 -0.036 0.000 1.048 68 S HN 1.719 nan 8.310 nan 0.000 0.483 69 V N 6.314 126.210 119.914 -0.030 0.000 2.513 69 V HA 0.652 4.772 4.120 -0.001 0.000 0.299 69 V C -0.981 175.049 176.094 -0.107 0.000 1.035 69 V CA -0.743 61.506 62.300 -0.084 0.000 0.889 69 V CB 1.327 33.133 31.823 -0.028 0.000 0.988 69 V HN 0.888 nan 8.190 nan 0.000 0.440 70 I N 7.160 127.584 120.570 -0.244 0.000 2.362 70 I HA 0.383 4.552 4.170 -0.001 0.000 0.289 70 I C -1.152 174.755 176.117 -0.349 0.000 0.994 70 I CA -0.360 60.832 61.300 -0.180 0.000 1.158 70 I CB 1.483 39.424 38.000 -0.097 0.000 1.315 70 I HN 0.649 nan 8.210 nan 0.000 0.451 71 Y N 5.460 125.814 120.300 0.090 0.000 2.617 71 Y HA 0.364 4.914 4.550 -0.000 0.000 0.328 71 Y C -0.149 175.818 175.900 0.112 0.000 0.946 71 Y CA -0.435 57.728 58.100 0.105 0.000 1.241 71 Y CB 0.812 39.363 38.460 0.151 0.000 1.226 71 Y HN 0.200 nan 8.280 nan 0.000 0.582 72 V N 2.194 122.214 119.914 0.177 0.000 2.483 72 V HA 0.398 4.518 4.120 -0.001 0.000 0.295 72 V C -2.135 174.061 176.094 0.171 0.000 1.035 72 V CA -2.634 59.782 62.300 0.194 0.000 0.896 72 V CB 1.759 33.689 31.823 0.179 0.000 0.986 72 V HN 0.145 nan 8.190 nan 0.000 0.447 73 P HA 0.006 nan 4.420 nan 0.000 0.264 73 P C 0.716 178.015 177.300 -0.003 0.000 1.179 73 P CA 0.365 63.533 63.100 0.114 0.000 0.763 73 P CB 0.579 32.377 31.700 0.163 0.000 0.806 74 A N 5.759 128.542 122.820 -0.061 0.000 1.940 74 A HA -0.188 4.132 4.320 -0.001 0.000 0.221 74 A C -0.397 177.057 177.584 -0.216 0.000 1.190 74 A CA 2.072 54.045 52.037 -0.105 0.000 0.647 74 A CB -2.531 16.418 19.000 -0.085 0.000 0.821 74 A HN 0.519 nan 8.150 nan 0.000 0.457 75 P HA -0.099 nan 4.420 nan 0.000 0.221 75 P C 0.405 177.301 177.300 -0.674 0.000 1.145 75 P CA 0.949 63.656 63.100 -0.655 0.000 0.795 75 P CB -0.093 30.975 31.700 -1.054 0.000 0.775 76 F N -3.785 116.170 119.950 0.009 0.000 2.661 76 F HA 0.204 4.731 4.527 -0.001 0.000 0.306 76 F C 1.892 177.695 175.800 0.005 0.000 1.094 76 F CA -0.554 57.451 58.000 0.009 0.000 1.254 76 F CB -1.353 37.658 39.000 0.017 0.000 1.040 76 F HN -0.082 nan 8.300 nan 0.000 0.562 77 C N 0.525 119.866 119.300 0.068 0.000 2.453 77 C HA -0.166 4.293 4.460 -0.001 0.000 0.277 77 C C 2.978 177.985 174.990 0.030 0.000 1.262 77 C CA 1.229 60.275 59.018 0.045 0.000 1.718 77 C CB -0.593 27.145 27.740 -0.003 0.000 2.031 77 C HN 0.539 nan 8.230 nan 0.000 0.480 78 K N 0.802 121.209 120.400 0.012 0.000 2.044 78 K HA -0.260 4.060 4.320 -0.001 0.000 0.210 78 K C 1.650 178.266 176.600 0.026 0.000 1.049 78 K CA 2.458 58.748 56.287 0.006 0.000 0.927 78 K CB -0.451 32.048 32.500 -0.002 0.000 0.713 78 K HN 0.438 nan 8.250 nan 0.000 0.443 79 D N -0.214 120.221 120.400 0.058 0.000 2.123 79 D HA -0.114 4.526 4.640 -0.001 0.000 0.196 79 D C 1.720 178.053 176.300 0.054 0.000 0.992 79 D CA 1.551 55.590 54.000 0.066 0.000 0.833 79 D CB -0.041 40.828 40.800 0.114 0.000 0.954 79 D HN 0.162 nan 8.370 nan 0.000 0.455 80 S N -0.759 114.981 115.700 0.067 0.000 2.355 80 S HA -0.060 4.410 4.470 -0.001 0.000 0.222 80 S C 2.122 176.734 174.600 0.019 0.000 1.031 80 S CA 0.734 58.964 58.200 0.049 0.000 0.993 80 S CB -0.204 63.035 63.200 0.064 0.000 0.859 80 S HN 0.330 nan 8.310 nan 0.000 0.453 81 I N 1.426 122.000 120.570 0.008 0.000 2.252 81 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 81 I C 2.014 178.123 176.117 -0.013 0.000 1.102 81 I CA 1.033 62.325 61.300 -0.013 0.000 1.385 81 I CB -0.374 37.612 38.000 -0.024 0.000 1.064 81 I HN 0.219 nan 8.210 nan 0.000 0.414 82 L N 0.386 121.606 121.223 -0.006 0.000 2.083 82 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 82 L C 2.619 179.484 176.870 -0.008 0.000 1.083 82 L CA 1.427 56.262 54.840 -0.008 0.000 0.752 82 L CB -0.598 41.460 42.059 -0.002 0.000 0.899 82 L HN 0.359 nan 8.230 nan 0.000 0.433 83 E N 0.628 120.828 120.200 -0.000 0.000 2.051 83 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 83 E C 2.232 178.824 176.600 -0.014 0.000 0.991 83 E CA 1.224 57.622 56.400 -0.003 0.000 0.799 83 E CB 0.017 29.721 29.700 0.006 0.000 0.748 83 E HN 0.423 nan 8.360 nan 0.000 0.449 84 A N 1.213 124.024 122.820 -0.015 0.000 1.902 84 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 84 A C 2.199 179.765 177.584 -0.031 0.000 1.181 84 A CA 1.430 53.451 52.037 -0.026 0.000 0.623 84 A CB -0.674 18.310 19.000 -0.027 0.000 0.818 84 A HN 0.365 nan 8.150 nan 0.000 0.443 85 I N -0.315 120.237 120.570 -0.029 0.000 2.208 85 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 85 I C 2.291 178.391 176.117 -0.030 0.000 1.097 85 I CA 1.999 63.280 61.300 -0.032 0.000 1.363 85 I CB -0.413 37.569 38.000 -0.030 0.000 1.051 85 I HN 0.434 nan 8.210 nan 0.000 0.413 86 D N 1.050 121.435 120.400 -0.025 0.000 2.144 86 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 86 D C 1.989 178.271 176.300 -0.030 0.000 0.984 86 D CA 1.236 55.221 54.000 -0.024 0.000 0.834 86 D CB 0.083 40.872 40.800 -0.019 0.000 0.955 86 D HN 0.296 nan 8.370 nan 0.000 0.465 87 A N -1.022 121.778 122.820 -0.034 0.000 2.235 87 A HA 0.410 4.729 4.320 -0.001 0.000 0.208 87 A C 1.895 179.449 177.584 -0.049 0.000 1.172 87 A CA 1.055 53.065 52.037 -0.045 0.000 0.786 87 A CB -0.654 18.314 19.000 -0.053 0.000 0.804 87 A HN 0.500 nan 8.150 nan 0.000 0.479 88 G N -1.087 107.688 108.800 -0.043 0.000 2.175 88 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.244 88 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.244 88 G C 0.171 175.043 174.900 -0.046 0.000 0.982 88 G CA 0.028 45.102 45.100 -0.043 0.000 0.641 88 G HN 0.333 nan 8.290 nan 0.000 0.527 89 I N 0.706 121.247 120.570 -0.048 0.000 2.826 89 I HA 0.045 4.214 4.170 -0.001 0.000 0.295 89 I C 1.370 177.459 176.117 -0.046 0.000 1.213 89 I CA 0.827 62.098 61.300 -0.049 0.000 1.436 89 I CB 0.990 38.961 38.000 -0.048 0.000 1.348 89 I HN 0.015 nan 8.210 nan 0.000 0.570 90 K N 4.762 125.134 120.400 -0.046 0.000 2.354 90 K HA 0.209 4.529 4.320 -0.001 0.000 0.194 90 K C -0.243 176.327 176.600 -0.051 0.000 1.038 90 K CA 0.085 56.345 56.287 -0.046 0.000 1.052 90 K CB 0.309 32.784 32.500 -0.042 0.000 0.861 90 K HN 0.401 nan 8.250 nan 0.000 0.535 91 L N 1.028 122.220 121.223 -0.052 0.000 2.439 91 L HA 0.495 4.835 4.340 -0.001 0.000 0.270 91 L C -1.418 175.416 176.870 -0.060 0.000 0.972 91 L CA -0.471 54.334 54.840 -0.058 0.000 0.836 91 L CB 1.368 43.394 42.059 -0.055 0.000 1.255 91 L HN -0.091 nan 8.230 nan 0.000 0.404 92 I N 5.934 126.463 120.570 -0.068 0.000 2.465 92 I HA 0.480 4.650 4.170 -0.001 0.000 0.291 92 I C -0.861 175.203 176.117 -0.088 0.000 1.014 92 I CA -0.674 60.583 61.300 -0.072 0.000 1.093 92 I CB 2.004 39.964 38.000 -0.067 0.000 1.267 92 I HN 0.385 nan 8.210 nan 0.000 0.431 93 I N 4.937 125.447 120.570 -0.100 0.000 2.382 93 I HA 0.270 4.440 4.170 -0.001 0.000 0.286 93 I C -0.184 175.834 176.117 -0.166 0.000 1.002 93 I CA -0.312 60.913 61.300 -0.124 0.000 1.135 93 I CB 1.481 39.409 38.000 -0.119 0.000 1.288 93 I HN 0.478 nan 8.210 nan 0.000 0.448 94 T N 6.865 121.323 114.554 -0.160 0.000 2.801 94 T HA 0.362 4.712 4.350 -0.001 0.000 0.306 94 T C 1.651 176.233 174.700 -0.197 0.000 1.020 94 T CA -0.334 61.660 62.100 -0.175 0.000 0.948 94 T CB 1.280 70.076 68.868 -0.121 0.000 0.962 94 T HN 0.233 nan 8.240 nan 0.000 0.465 95 I N 1.692 122.084 120.570 -0.296 0.000 2.286 95 I HA -0.042 4.128 4.170 -0.001 0.000 0.245 95 I C 1.560 177.601 176.117 -0.127 0.000 1.104 95 I CA 0.682 61.830 61.300 -0.253 0.000 1.397 95 I CB -1.466 36.262 38.000 -0.454 0.000 1.072 95 I HN 0.487 nan 8.210 nan 0.000 0.417 96 T N 3.649 118.139 114.554 -0.107 0.000 2.830 96 T HA -0.127 4.223 4.350 -0.001 0.000 0.282 96 T C 0.543 175.223 174.700 -0.033 0.000 1.024 96 T CA 0.520 62.600 62.100 -0.033 0.000 1.144 96 T CB 0.530 69.385 68.868 -0.023 0.000 1.035 96 T HN 0.225 nan 8.240 nan 0.000 0.507 97 E N 1.179 121.376 120.200 -0.005 0.000 2.212 97 E HA 0.472 4.822 4.350 -0.001 0.000 0.270 97 E C 0.882 177.475 176.600 -0.012 0.000 0.956 97 E CA 0.070 56.465 56.400 -0.008 0.000 0.825 97 E CB 1.369 31.081 29.700 0.018 0.000 1.167 97 E HN 0.883 nan 8.360 nan 0.000 0.400 98 G N 3.588 112.376 108.800 -0.020 0.000 2.141 98 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.231 98 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.231 98 G C 0.276 175.150 174.900 -0.044 0.000 0.984 98 G CA 0.137 45.221 45.100 -0.027 0.000 0.660 98 G HN 0.480 nan 8.290 nan 0.000 0.525 99 I N 2.022 122.563 120.570 -0.048 0.000 2.533 99 I HA 0.215 4.385 4.170 -0.001 0.000 0.284 99 I C -1.488 174.598 176.117 -0.052 0.000 1.109 99 I CA -1.827 59.439 61.300 -0.056 0.000 1.412 99 I CB 0.761 38.728 38.000 -0.055 0.000 1.396 99 I HN -0.106 nan 8.210 nan 0.000 0.543 100 P HA -0.013 nan 4.420 nan 0.000 0.264 100 P C 0.723 177.998 177.300 -0.042 0.000 1.183 100 P CA 0.211 63.284 63.100 -0.045 0.000 0.763 100 P CB 0.483 32.156 31.700 -0.047 0.000 0.807 101 T N 2.448 116.980 114.554 -0.037 0.000 2.665 101 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 101 T C 1.699 176.378 174.700 -0.035 0.000 1.035 101 T CA 1.358 63.436 62.100 -0.037 0.000 1.151 101 T CB -0.596 68.253 68.868 -0.032 0.000 0.862 101 T HN 0.335 nan 8.240 nan 0.000 0.438 102 L N 0.742 121.947 121.223 -0.031 0.000 2.131 102 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 102 L C 2.437 179.289 176.870 -0.030 0.000 1.092 102 L CA 1.106 55.929 54.840 -0.028 0.000 0.759 102 L CB -0.610 41.434 42.059 -0.024 0.000 0.903 102 L HN 0.179 nan 8.230 nan 0.000 0.435 103 D N -0.384 119.996 120.400 -0.033 0.000 2.097 103 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 103 D C 2.249 178.527 176.300 -0.036 0.000 0.984 103 D CA 1.117 55.097 54.000 -0.033 0.000 0.826 103 D CB -0.045 40.733 40.800 -0.037 0.000 0.973 103 D HN 0.124 nan 8.370 nan 0.000 0.460 104 M N 0.267 119.842 119.600 -0.042 0.000 2.374 104 M HA -0.017 4.462 4.480 -0.001 0.000 0.264 104 M C 2.175 178.448 176.300 -0.045 0.000 1.067 104 M CA 0.499 55.770 55.300 -0.048 0.000 1.103 104 M CB -0.709 31.857 32.600 -0.057 0.000 1.402 104 M HN 0.089 nan 8.290 nan 0.000 0.444 105 L N -0.446 120.753 121.223 -0.039 0.000 2.046 105 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 105 L C 2.125 178.975 176.870 -0.034 0.000 1.077 105 L CA 1.366 56.184 54.840 -0.036 0.000 0.747 105 L CB -0.302 41.739 42.059 -0.031 0.000 0.896 105 L HN 0.219 nan 8.230 nan 0.000 0.432 106 T N -1.073 113.463 114.554 -0.030 0.000 2.770 106 T HA -0.139 4.211 4.350 -0.001 0.000 0.263 106 T C 1.889 176.572 174.700 -0.030 0.000 1.039 106 T CA 1.384 63.468 62.100 -0.027 0.000 1.142 106 T CB -0.137 68.718 68.868 -0.022 0.000 0.868 106 T HN 0.140 nan 8.240 nan 0.000 0.435 107 V N 1.817 121.711 119.914 -0.033 0.000 2.332 107 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 107 V C 2.545 178.614 176.094 -0.042 0.000 1.055 107 V CA 1.675 63.953 62.300 -0.036 0.000 1.038 107 V CB -0.502 31.298 31.823 -0.039 0.000 0.651 107 V HN 0.318 nan 8.190 nan 0.000 0.450 108 K N 0.391 120.763 120.400 -0.047 0.000 2.103 108 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 108 K C 1.829 178.401 176.600 -0.046 0.000 1.048 108 K CA 1.759 58.015 56.287 -0.053 0.000 0.930 108 K CB -0.813 31.652 32.500 -0.057 0.000 0.716 108 K HN 0.301 nan 8.250 nan 0.000 0.444 109 V N 0.839 120.729 119.914 -0.039 0.000 2.343 109 V HA -0.210 3.910 4.120 -0.001 0.000 0.247 109 V C 2.350 178.424 176.094 -0.033 0.000 1.051 109 V CA 2.044 64.324 62.300 -0.034 0.000 1.036 109 V CB -0.503 31.302 31.823 -0.029 0.000 0.654 109 V HN 0.342 nan 8.190 nan 0.000 0.451 110 K N 0.473 120.854 120.400 -0.033 0.000 2.025 110 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 110 K C 1.922 178.501 176.600 -0.035 0.000 1.049 110 K CA 1.606 57.875 56.287 -0.031 0.000 0.933 110 K CB -0.629 31.855 32.500 -0.028 0.000 0.714 110 K HN 0.377 nan 8.250 nan 0.000 0.438 111 L N 0.758 121.956 121.223 -0.041 0.000 2.042 111 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 111 L C 1.895 178.737 176.870 -0.047 0.000 1.076 111 L CA 1.634 56.445 54.840 -0.047 0.000 0.749 111 L CB -0.539 41.487 42.059 -0.056 0.000 0.893 111 L HN 0.239 nan 8.230 nan 0.000 0.432 112 D N -0.429 119.943 120.400 -0.047 0.000 2.144 112 D HA -0.176 4.464 4.640 -0.001 0.000 0.200 112 D C 2.161 178.437 176.300 -0.039 0.000 0.978 112 D CA 1.031 55.003 54.000 -0.046 0.000 0.833 112 D CB 0.046 40.818 40.800 -0.046 0.000 0.961 112 D HN 0.327 nan 8.370 nan 0.000 0.470 113 E N -0.039 120.141 120.200 -0.034 0.000 2.112 113 E HA 0.052 4.402 4.350 -0.001 0.000 0.190 113 E C 1.750 178.332 176.600 -0.029 0.000 0.979 113 E CA 0.757 57.139 56.400 -0.029 0.000 0.814 113 E CB 0.065 29.750 29.700 -0.026 0.000 0.762 113 E HN 0.162 nan 8.360 nan 0.000 0.460 114 A N -0.258 122.543 122.820 -0.031 0.000 2.251 114 A HA 0.278 4.597 4.320 -0.001 0.000 0.209 114 A C 1.559 179.122 177.584 -0.034 0.000 1.187 114 A CA 0.679 52.698 52.037 -0.031 0.000 0.823 114 A CB -0.469 18.512 19.000 -0.031 0.000 0.846 114 A HN 0.298 nan 8.150 nan 0.000 0.486 115 G N -0.752 108.025 108.800 -0.037 0.000 2.273 115 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.280 115 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.280 115 G C 0.042 174.916 174.900 -0.044 0.000 1.047 115 G CA 0.395 45.470 45.100 -0.040 0.000 0.869 115 G HN 0.758 nan 8.290 nan 0.000 0.502 116 V N -0.231 119.655 119.914 -0.047 0.000 2.472 116 V HA 0.622 4.742 4.120 -0.001 0.000 0.290 116 V C 0.750 176.808 176.094 -0.060 0.000 1.037 116 V CA -0.890 61.380 62.300 -0.051 0.000 0.908 116 V CB 1.734 33.529 31.823 -0.047 0.000 0.985 116 V HN 0.507 nan 8.190 nan 0.000 0.454 117 R N 4.297 124.759 120.500 -0.064 0.000 2.254 117 R HA 0.618 4.957 4.340 -0.001 0.000 0.318 117 R C -0.654 175.598 176.300 -0.080 0.000 1.031 117 R CA -0.096 55.958 56.100 -0.076 0.000 0.905 117 R CB 0.848 31.100 30.300 -0.080 0.000 1.050 117 R HN 0.788 nan 8.270 nan 0.000 0.456 118 M N 5.843 125.390 119.600 -0.089 0.000 2.393 118 M HA 0.452 4.932 4.480 -0.001 0.000 0.316 118 M C -1.424 174.811 176.300 -0.109 0.000 1.087 118 M CA -0.926 54.319 55.300 -0.092 0.000 0.937 118 M CB 1.325 33.874 32.600 -0.086 0.000 1.668 118 M HN 0.487 nan 8.290 nan 0.000 0.438 119 I N 4.205 124.708 120.570 -0.111 0.000 2.354 119 I HA 0.802 4.971 4.170 -0.001 0.000 0.292 119 I C 0.655 176.695 176.117 -0.128 0.000 0.989 119 I CA 0.057 61.283 61.300 -0.124 0.000 1.188 119 I CB 0.278 38.209 38.000 -0.114 0.000 1.342 119 I HN 0.964 nan 8.210 nan 0.000 0.457 120 G N 8.640 117.356 108.800 -0.141 0.000 2.306 120 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.262 120 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.262 120 G C -3.250 171.568 174.900 -0.136 0.000 1.263 120 G CA -0.766 44.250 45.100 -0.141 0.000 1.088 120 G HN 0.400 nan 8.290 nan 0.000 0.489 121 P HA 0.311 nan 4.420 nan 0.000 0.312 121 P C 0.276 177.499 177.300 -0.127 0.000 1.308 121 P CA 0.289 63.319 63.100 -0.117 0.000 0.743 121 P CB 0.343 31.985 31.700 -0.095 0.000 1.364 122 N N -2.308 116.328 118.700 -0.107 0.000 2.738 122 N HA -0.148 4.591 4.740 -0.001 0.000 0.249 122 N C -1.041 174.396 175.510 -0.122 0.000 1.047 122 N CA 1.044 54.036 53.050 -0.098 0.000 0.707 122 N CB -1.781 36.638 38.487 -0.112 0.000 0.937 122 N HN 0.622 nan 8.380 nan 0.000 0.545 123 T N -0.940 113.550 114.554 -0.106 0.000 2.907 123 T HA 0.614 4.964 4.350 -0.001 0.000 0.292 123 T C -1.938 172.727 174.700 -0.058 0.000 1.043 123 T CA -1.401 60.639 62.100 -0.099 0.000 1.003 123 T CB 1.779 70.579 68.868 -0.114 0.000 1.084 123 T HN 0.001 nan 8.240 nan 0.000 0.483 124 P HA 0.279 nan 4.420 nan 0.000 0.231 124 P C 0.870 178.182 177.300 0.020 0.000 1.168 124 P CA 0.910 64.039 63.100 0.048 0.000 0.779 124 P CB 0.088 31.871 31.700 0.139 0.000 0.844 125 G N -1.239 107.551 108.800 -0.017 0.000 2.295 125 G HA2 0.036 3.996 3.960 -0.001 0.000 0.195 125 G HA3 0.036 3.996 3.960 -0.001 0.000 0.195 125 G C -1.705 173.178 174.900 -0.027 0.000 1.269 125 G CA -0.365 44.712 45.100 -0.040 0.000 1.170 125 G HN 0.053 nan 8.290 nan 0.000 0.511 126 V N 0.623 120.512 119.914 -0.041 0.000 2.760 126 V HA 0.799 4.919 4.120 -0.001 0.000 0.309 126 V C -0.391 175.657 176.094 -0.076 0.000 1.077 126 V CA -0.397 61.880 62.300 -0.039 0.000 0.910 126 V CB 1.781 33.575 31.823 -0.048 0.000 1.008 126 V HN 1.128 nan 8.190 nan 0.000 0.424 127 I N 2.408 122.930 120.570 -0.080 0.000 2.607 127 I HA 0.554 4.724 4.170 -0.001 0.000 0.290 127 I C -0.712 175.354 176.117 -0.085 0.000 1.129 127 I CA 0.084 61.278 61.300 -0.176 0.000 1.042 127 I CB 2.479 40.238 38.000 -0.403 0.000 1.242 127 I HN 0.645 nan 8.210 nan 0.000 0.421 128 T N 8.292 122.817 114.554 -0.048 0.000 3.053 128 T HA 0.384 4.734 4.350 -0.001 0.000 0.363 128 T C -2.579 172.163 174.700 0.070 0.000 1.239 128 T CA -1.087 61.035 62.100 0.038 0.000 1.071 128 T CB 0.746 69.648 68.868 0.056 0.000 1.089 128 T HN 0.337 nan 8.240 nan 0.000 0.527 129 P HA 0.092 nan 4.420 nan 0.000 0.259 129 P C 1.135 178.553 177.300 0.197 0.000 1.163 129 P CA 1.184 64.388 63.100 0.174 0.000 0.760 129 P CB 0.241 32.051 31.700 0.184 0.000 0.762 130 G N 2.682 111.635 108.800 0.255 0.000 2.234 130 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.260 130 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.260 130 G C 0.787 175.744 174.900 0.095 0.000 0.987 130 G CA 0.436 45.591 45.100 0.092 0.000 0.625 130 G HN 0.565 nan 8.290 nan 0.000 0.532 131 E N -1.944 118.372 120.200 0.194 0.000 2.444 131 E HA 0.365 4.715 4.350 -0.001 0.000 0.203 131 E C 0.331 177.048 176.600 0.194 0.000 0.847 131 E CA 0.595 57.082 56.400 0.145 0.000 1.142 131 E CB 1.220 30.978 29.700 0.096 0.000 1.125 131 E HN 0.445 nan 8.360 nan 0.000 0.521 132 C N 1.502 120.926 119.300 0.206 0.000 2.891 132 C HA 0.443 4.902 4.460 -0.001 0.000 0.342 132 C C -1.783 173.166 174.990 -0.068 0.000 1.126 132 C CA -0.667 58.422 59.018 0.118 0.000 1.322 132 C CB 1.083 28.854 27.740 0.051 0.000 1.763 132 C HN 0.197 nan 8.230 nan 0.000 0.491 133 K N 5.872 126.164 120.400 -0.180 0.000 2.463 133 K HA 0.770 5.090 4.320 -0.001 0.000 0.255 133 K C -1.628 174.875 176.600 -0.163 0.000 0.942 133 K CA -0.458 55.592 56.287 -0.395 0.000 0.814 133 K CB 0.968 32.897 32.500 -0.951 0.000 1.122 133 K HN 0.776 nan 8.250 nan 0.000 0.425 134 I N 4.027 124.529 120.570 -0.113 0.000 2.468 134 I HA 0.516 4.686 4.170 -0.001 0.000 0.284 134 I C 0.101 176.206 176.117 -0.019 0.000 1.038 134 I CA -0.476 60.807 61.300 -0.028 0.000 1.083 134 I CB 1.777 39.760 38.000 -0.029 0.000 1.223 134 I HN 0.999 nan 8.210 nan 0.000 0.443 135 G N 5.502 114.336 108.800 0.057 0.000 2.302 135 G HA2 0.009 3.969 3.960 -0.001 0.000 0.276 135 G HA3 0.009 3.969 3.960 -0.001 0.000 0.276 135 G C -0.277 174.657 174.900 0.057 0.000 1.316 135 G CA -0.318 44.809 45.100 0.044 0.000 0.988 135 G HN 0.738 nan 8.290 nan 0.000 0.479 136 I N -1.207 119.361 120.570 -0.003 0.000 3.974 136 I HA 0.362 4.532 4.170 -0.001 0.000 0.334 136 I C 0.709 176.910 176.117 0.141 0.000 1.437 136 I CA -0.291 61.000 61.300 -0.015 0.000 1.113 136 I CB 0.503 38.386 38.000 -0.195 0.000 1.063 136 I HN 0.522 nan 8.210 nan 0.000 0.400 137 Q N 3.206 123.069 119.800 0.106 0.000 2.417 137 Q HA 0.390 4.730 4.340 -0.001 0.000 0.241 137 Q C -2.568 173.365 176.000 -0.112 0.000 1.008 137 Q CA -1.972 53.834 55.803 0.005 0.000 0.901 137 Q CB -0.187 28.640 28.738 0.148 0.000 1.259 137 Q HN 0.146 nan 8.270 nan 0.000 0.489 138 P HA 0.121 nan 4.420 nan 0.000 0.287 138 P C 0.341 177.483 177.300 -0.265 0.000 1.307 138 P CA -0.100 62.783 63.100 -0.362 0.000 0.777 138 P CB 0.690 32.142 31.700 -0.414 0.000 0.883 139 G N 2.897 111.591 108.800 -0.177 0.000 2.598 139 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.215 139 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.215 139 G C 0.808 175.890 174.900 0.303 0.000 1.131 139 G CA 0.305 45.501 45.100 0.161 0.000 0.785 139 G HN 0.659 nan 8.290 nan 0.000 0.539 140 H N -0.341 118.859 119.070 0.217 0.000 2.592 140 H HA 0.323 4.879 4.556 -0.000 0.000 0.291 140 H C 1.414 176.775 175.328 0.056 0.000 1.052 140 H CA -0.657 55.468 56.048 0.129 0.000 1.175 140 H CB -0.687 29.122 29.762 0.078 0.000 1.378 140 H HN 0.493 nan 8.280 nan 0.000 0.576 141 I N -3.947 116.768 120.570 0.242 0.000 4.327 141 I HA 0.354 4.524 4.170 -0.001 0.000 0.331 141 I C -0.342 175.707 176.117 -0.114 0.000 1.348 141 I CA -0.655 60.671 61.300 0.043 0.000 1.152 141 I CB 0.120 38.072 38.000 -0.080 0.000 1.151 141 I HN -0.030 nan 8.210 nan 0.000 0.410 142 H N 2.468 121.615 119.070 0.128 0.000 2.495 142 H HA 0.657 5.213 4.556 -0.001 0.000 0.350 142 H C -0.486 174.917 175.328 0.124 0.000 1.202 142 H CA -0.469 55.653 56.048 0.123 0.000 1.322 142 H CB 1.107 30.944 29.762 0.126 0.000 1.544 142 H HN 0.061 nan 8.280 nan 0.000 0.565 143 K N 1.493 122.041 120.400 0.247 0.000 2.581 143 K HA 0.340 4.660 4.320 -0.001 0.000 0.249 143 K C -3.193 173.505 176.600 0.163 0.000 0.966 143 K CA -2.026 54.363 56.287 0.170 0.000 0.811 143 K CB 1.571 34.144 32.500 0.121 0.000 1.223 143 K HN 0.267 nan 8.250 nan 0.000 0.438 144 P HA 0.085 nan 4.420 nan 0.000 0.261 144 P C -0.473 176.894 177.300 0.111 0.000 1.183 144 P CA 0.294 63.466 63.100 0.120 0.000 0.761 144 P CB 1.065 32.822 31.700 0.095 0.000 0.785 145 G N 2.867 111.735 108.800 0.112 0.000 2.677 145 G HA2 0.346 4.305 3.960 -0.001 0.000 0.283 145 G HA3 0.346 4.305 3.960 -0.001 0.000 0.283 145 G C -0.470 174.483 174.900 0.089 0.000 1.221 145 G CA -0.644 44.522 45.100 0.111 0.000 0.851 145 G HN 0.405 nan 8.290 nan 0.000 0.504 146 K N -0.851 119.599 120.400 0.083 0.000 2.402 146 K HA 0.496 4.816 4.320 -0.001 0.000 0.204 146 K C -0.276 176.300 176.600 -0.039 0.000 1.056 146 K CA -0.035 56.269 56.287 0.029 0.000 1.069 146 K CB 1.173 33.689 32.500 0.026 0.000 0.888 146 K HN 0.174 nan 8.250 nan 0.000 0.546 147 V N 1.942 121.837 119.914 -0.031 0.000 2.407 147 V HA 0.447 4.566 4.120 -0.001 0.000 0.278 147 V C 0.450 176.411 176.094 -0.220 0.000 1.037 147 V CA -0.818 61.406 62.300 -0.127 0.000 0.900 147 V CB 1.327 33.113 31.823 -0.062 0.000 0.983 147 V HN 0.338 nan 8.190 nan 0.000 0.459 148 G N 4.809 113.292 108.800 -0.529 0.000 2.356 148 G HA2 0.696 4.655 3.960 -0.001 0.000 0.298 148 G HA3 0.696 4.655 3.960 -0.001 0.000 0.298 148 G C -0.755 173.697 174.900 -0.747 0.000 1.145 148 G CA -0.455 43.963 45.100 -1.138 0.000 0.850 148 G HN 0.631 nan 8.290 nan 0.000 0.487 149 I N 1.661 122.112 120.570 -0.200 0.000 2.436 149 I HA 0.373 4.542 4.170 -0.001 0.000 0.289 149 I C -0.558 175.764 176.117 0.342 0.000 1.010 149 I CA -1.044 60.308 61.300 0.085 0.000 1.098 149 I CB 2.327 40.397 38.000 0.117 0.000 1.266 149 I HN 0.174 nan 8.210 nan 0.000 0.434 150 V N 3.068 123.193 119.914 0.351 0.000 2.588 150 V HA 0.763 4.883 4.120 -0.001 0.000 0.304 150 V C -0.301 175.987 176.094 0.322 0.000 1.042 150 V CA -0.550 61.960 62.300 0.351 0.000 0.877 150 V CB 1.564 33.661 31.823 0.458 0.000 0.996 150 V HN 0.792 nan 8.190 nan 0.000 0.425 151 S N 2.694 118.509 115.700 0.192 0.000 2.537 151 S HA 0.519 4.989 4.470 -0.001 0.000 0.270 151 S C 0.115 174.719 174.600 0.007 0.000 1.142 151 S CA -0.754 57.555 58.200 0.182 0.000 0.870 151 S CB 2.244 65.522 63.200 0.131 0.000 1.112 151 S HN 0.746 nan 8.310 nan 0.000 0.466 152 R N 1.173 121.699 120.500 0.042 0.000 2.310 152 R HA 0.207 4.546 4.340 -0.001 0.000 0.202 152 R C 0.155 176.427 176.300 -0.046 0.000 0.933 152 R CA 0.276 56.325 56.100 -0.086 0.000 1.054 152 R CB 0.413 30.698 30.300 -0.025 0.000 0.985 152 R HN 0.465 nan 8.270 nan 0.000 0.489 153 S N -1.539 114.189 115.700 0.047 0.000 2.571 153 S HA 0.399 4.869 4.470 -0.001 0.000 0.284 153 S C 0.840 175.408 174.600 -0.055 0.000 1.128 153 S CA -0.707 57.556 58.200 0.105 0.000 0.970 153 S CB 1.851 65.150 63.200 0.165 0.000 1.039 153 S HN 0.170 nan 8.310 nan 0.000 0.485 154 G N 2.372 111.100 108.800 -0.119 0.000 2.434 154 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.214 154 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.214 154 G C 1.467 175.808 174.900 -0.932 0.000 1.202 154 G CA 1.514 46.361 45.100 -0.422 0.000 0.788 154 G HN 0.976 nan 8.290 nan 0.000 0.539 155 T N 0.412 114.649 114.554 -0.528 0.000 2.720 155 T HA -0.041 4.309 4.350 -0.001 0.000 0.268 155 T C 2.447 177.028 174.700 -0.198 0.000 1.037 155 T CA 1.203 63.088 62.100 -0.359 0.000 1.144 155 T CB -0.412 68.424 68.868 -0.055 0.000 0.864 155 T HN 0.145 nan 8.240 nan 0.000 0.444 156 L N 0.795 121.960 121.223 -0.096 0.000 2.083 156 L HA -0.089 4.251 4.340 -0.001 0.000 0.209 156 L C 3.168 180.041 176.870 0.004 0.000 1.083 156 L CA 1.484 56.331 54.840 0.012 0.000 0.752 156 L CB -1.124 41.002 42.059 0.112 0.000 0.899 156 L HN 0.343 nan 8.230 nan 0.000 0.433 157 T N -1.166 113.344 114.554 -0.074 0.000 2.746 157 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 157 T C 1.729 176.505 174.700 0.128 0.000 1.039 157 T CA 1.365 63.475 62.100 0.017 0.000 1.142 157 T CB -0.260 68.607 68.868 -0.001 0.000 0.866 157 T HN 0.196 nan 8.240 nan 0.000 0.444 158 Y N 1.955 122.300 120.300 0.075 0.000 2.207 158 Y HA -0.051 4.499 4.550 -0.001 0.000 0.287 158 Y C 2.551 178.462 175.900 0.018 0.000 1.156 158 Y CA 0.013 58.136 58.100 0.037 0.000 1.182 158 Y CB -0.894 37.594 38.460 0.048 0.000 0.979 158 Y HN 0.255 nan 8.280 nan 0.000 0.521 159 E N -0.004 120.294 120.200 0.163 0.000 2.058 159 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 159 E C 2.466 179.102 176.600 0.061 0.000 0.997 159 E CA 1.273 57.724 56.400 0.084 0.000 0.801 159 E CB -0.533 29.184 29.700 0.030 0.000 0.746 159 E HN 0.411 nan 8.360 nan 0.000 0.450 160 A N 1.032 123.890 122.820 0.064 0.000 2.019 160 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 160 A C 2.572 180.200 177.584 0.073 0.000 1.164 160 A CA 1.071 53.140 52.037 0.053 0.000 0.644 160 A CB -0.434 18.606 19.000 0.066 0.000 0.805 160 A HN 0.113 nan 8.150 nan 0.000 0.449 161 V N 0.130 120.101 119.914 0.095 0.000 2.323 161 V HA -0.230 3.889 4.120 -0.001 0.000 0.244 161 V C 2.503 178.615 176.094 0.031 0.000 1.041 161 V CA 2.218 64.556 62.300 0.064 0.000 1.025 161 V CB -0.574 31.237 31.823 -0.020 0.000 0.656 161 V HN 0.681 nan 8.190 nan 0.000 0.451 162 K N -0.109 120.311 120.400 0.033 0.000 2.020 162 K HA -0.287 4.033 4.320 -0.001 0.000 0.212 162 K C 2.253 178.890 176.600 0.062 0.000 1.050 162 K CA 2.154 58.462 56.287 0.035 0.000 0.929 162 K CB -0.184 32.344 32.500 0.047 0.000 0.714 162 K HN 0.522 nan 8.250 nan 0.000 0.443 163 Q N -0.375 119.462 119.800 0.061 0.000 2.061 163 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 163 Q C 2.135 178.188 176.000 0.089 0.000 0.984 163 Q CA 2.397 58.242 55.803 0.069 0.000 0.846 163 Q CB -0.263 28.456 28.738 -0.031 0.000 0.902 163 Q HN 0.596 nan 8.270 nan 0.000 0.421 164 T N -2.580 112.027 114.554 0.088 0.000 2.962 164 T HA -0.073 4.276 4.350 -0.001 0.000 0.270 164 T C 1.864 176.648 174.700 0.140 0.000 1.088 164 T CA 1.492 63.696 62.100 0.173 0.000 1.127 164 T CB -0.285 68.700 68.868 0.194 0.000 0.883 164 T HN 0.085 nan 8.240 nan 0.000 0.493 165 T N 1.791 116.405 114.554 0.100 0.000 2.851 165 T HA -0.030 4.320 4.350 -0.001 0.000 0.262 165 T C 1.639 176.365 174.700 0.044 0.000 1.043 165 T CA 1.199 63.344 62.100 0.075 0.000 1.140 165 T CB -0.477 68.425 68.868 0.058 0.000 0.872 165 T HN 0.385 nan 8.240 nan 0.000 0.446 166 D N 0.445 120.888 120.400 0.072 0.000 2.178 166 D HA -0.057 4.583 4.640 -0.001 0.000 0.201 166 D C 1.243 177.527 176.300 -0.027 0.000 0.980 166 D CA 1.034 55.062 54.000 0.046 0.000 0.842 166 D CB -0.241 40.617 40.800 0.096 0.000 0.948 166 D HN 0.426 nan 8.370 nan 0.000 0.472 167 Y N -0.165 119.973 120.300 -0.270 0.000 2.529 167 Y HA 0.236 4.786 4.550 -0.000 0.000 0.290 167 Y C 1.990 177.473 175.900 -0.696 0.000 1.177 167 Y CA 0.425 58.194 58.100 -0.550 0.000 1.305 167 Y CB 0.124 38.072 38.460 -0.852 0.000 1.047 167 Y HN 0.056 nan 8.280 nan 0.000 0.522 168 G N -1.044 107.613 108.800 -0.240 0.000 2.184 168 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.264 168 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.264 168 G C 0.931 175.822 174.900 -0.015 0.000 0.975 168 G CA 0.598 45.617 45.100 -0.136 0.000 0.642 168 G HN 0.320 nan 8.290 nan 0.000 0.536 169 F N 1.304 121.316 119.950 0.104 0.000 2.186 169 F HA 0.340 4.867 4.527 -0.000 0.000 0.299 169 F C 2.283 178.117 175.800 0.058 0.000 1.090 169 F CA 1.616 59.658 58.000 0.069 0.000 1.307 169 F CB -1.049 37.983 39.000 0.053 0.000 1.019 169 F HN 1.180 nan 8.300 nan 0.000 0.489 170 G N -0.048 108.899 108.800 0.245 0.000 2.855 170 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.352 170 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.352 170 G C -0.923 174.077 174.900 0.166 0.000 1.415 170 G CA -0.711 44.495 45.100 0.177 0.000 0.871 170 G HN 0.366 nan 8.290 nan 0.000 0.543 171 Q N -0.716 119.176 119.800 0.153 0.000 2.365 171 Q HA 0.692 5.032 4.340 -0.001 0.000 0.269 171 Q C 1.102 177.167 176.000 0.109 0.000 1.061 171 Q CA -0.156 55.722 55.803 0.126 0.000 0.816 171 Q CB 2.003 30.848 28.738 0.178 0.000 1.325 171 Q HN 0.928 nan 8.270 nan 0.000 0.446 172 S N 0.227 115.969 115.700 0.071 0.000 2.317 172 S HA 0.147 4.617 4.470 -0.001 0.000 0.212 172 S C 0.420 175.109 174.600 0.149 0.000 1.030 172 S CA 0.562 58.822 58.200 0.101 0.000 0.970 172 S CB 0.103 63.358 63.200 0.091 0.000 0.928 172 S HN 0.540 nan 8.310 nan 0.000 0.451 173 T N 0.692 115.376 114.554 0.216 0.000 2.933 173 T HA 0.560 4.910 4.350 -0.001 0.000 0.305 173 T C -1.327 173.553 174.700 0.301 0.000 1.092 173 T CA -0.621 61.627 62.100 0.247 0.000 1.008 173 T CB 1.552 70.590 68.868 0.284 0.000 1.102 173 T HN 0.451 nan 8.240 nan 0.000 0.469 174 C N 2.877 122.300 119.300 0.204 0.000 2.322 174 C HA 0.789 5.249 4.460 -0.001 0.000 0.324 174 C C 0.014 175.106 174.990 0.171 0.000 1.284 174 C CA -0.726 58.426 59.018 0.223 0.000 1.606 174 C CB 0.253 28.124 27.740 0.218 0.000 2.251 174 C HN 0.696 nan 8.230 nan 0.000 0.502 175 V N 2.933 122.961 119.914 0.190 0.000 2.407 175 V HA 0.650 4.770 4.120 -0.001 0.000 0.291 175 V C 0.580 176.701 176.094 0.045 0.000 1.018 175 V CA -0.125 62.221 62.300 0.075 0.000 0.842 175 V CB 1.655 33.485 31.823 0.012 0.000 0.996 175 V HN 1.078 nan 8.190 nan 0.000 0.426 176 G N 4.078 112.878 108.800 -0.000 0.000 2.350 176 G HA2 0.474 4.433 3.960 -0.001 0.000 0.306 176 G HA3 0.474 4.433 3.960 -0.001 0.000 0.306 176 G C 0.782 175.615 174.900 -0.112 0.000 1.094 176 G CA -0.472 44.604 45.100 -0.040 0.000 0.953 176 G HN 0.931 nan 8.290 nan 0.000 0.420 177 I N 1.307 121.770 120.570 -0.178 0.000 3.291 177 I HA 0.328 4.498 4.170 -0.001 0.000 0.279 177 I C 1.080 177.049 176.117 -0.246 0.000 1.294 177 I CA 0.372 61.520 61.300 -0.254 0.000 1.428 177 I CB -0.744 37.002 38.000 -0.423 0.000 1.070 177 I HN 0.682 nan 8.210 nan 0.000 0.478 178 G N 0.896 109.561 108.800 -0.226 0.000 2.746 178 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.685 178 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.685 178 G C 0.250 174.935 174.900 -0.357 0.000 1.350 178 G CA -0.487 44.462 45.100 -0.252 0.000 0.837 178 G HN 0.515 nan 8.290 nan 0.000 0.564 179 G N -0.354 108.140 108.800 -0.510 0.000 3.284 179 G HA2 0.440 4.400 3.960 -0.001 0.000 0.236 179 G HA3 0.440 4.400 3.960 -0.001 0.000 0.236 179 G C 0.123 174.816 174.900 -0.346 0.000 1.158 179 G CA 0.728 45.380 45.100 -0.746 0.000 0.774 179 G HN 0.682 nan 8.290 nan 0.000 0.545 180 D N 0.505 120.768 120.400 -0.228 0.000 2.348 180 D HA 0.233 4.872 4.640 -0.001 0.000 0.249 180 D C -0.980 175.253 176.300 -0.112 0.000 1.110 180 D CA -1.917 52.003 54.000 -0.134 0.000 0.967 180 D CB 1.936 42.668 40.800 -0.113 0.000 1.139 180 D HN -0.058 nan 8.370 nan 0.000 0.466 181 P HA 0.018 nan 4.420 nan 0.000 0.221 181 P C 0.229 177.487 177.300 -0.070 0.000 1.150 181 P CA 0.913 63.977 63.100 -0.061 0.000 0.800 181 P CB 0.732 32.408 31.700 -0.040 0.000 0.787 182 I N 2.088 122.612 120.570 -0.077 0.000 2.563 182 I HA 0.278 4.447 4.170 -0.001 0.000 0.276 182 I C -2.436 173.622 176.117 -0.098 0.000 1.074 182 I CA -2.442 58.810 61.300 -0.079 0.000 1.124 182 I CB 2.202 40.164 38.000 -0.062 0.000 1.225 182 I HN -0.149 nan 8.210 nan 0.000 0.482 183 P HA 0.177 nan 4.420 nan 0.000 0.276 183 P C 0.794 178.018 177.300 -0.127 0.000 1.252 183 P CA -0.177 62.837 63.100 -0.142 0.000 0.802 183 P CB 1.621 33.206 31.700 -0.191 0.000 1.035 184 G N 0.400 109.125 108.800 -0.126 0.000 2.421 184 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.217 184 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.217 184 G C 0.253 175.079 174.900 -0.124 0.000 1.143 184 G CA 0.375 45.409 45.100 -0.111 0.000 0.784 184 G HN 0.553 nan 8.290 nan 0.000 0.541 185 S N -0.148 115.461 115.700 -0.151 0.000 2.538 185 S HA 0.528 4.997 4.470 -0.001 0.000 0.288 185 S C -0.729 173.743 174.600 -0.212 0.000 1.108 185 S CA -0.803 57.297 58.200 -0.166 0.000 0.971 185 S CB 2.340 65.440 63.200 -0.167 0.000 1.041 185 S HN 0.216 nan 8.310 nan 0.000 0.483 186 N N -0.000 118.579 118.700 -0.201 0.000 2.671 186 N HA 0.509 5.249 4.740 -0.001 0.000 0.303 186 N C 0.620 175.999 175.510 -0.218 0.000 1.277 186 N CA -0.897 52.004 53.050 -0.249 0.000 0.933 186 N CB 0.319 38.708 38.487 -0.164 0.000 1.190 186 N HN 0.383 nan 8.380 nan 0.000 0.600 187 F N 1.045 120.936 119.950 -0.099 0.000 2.065 187 F HA -0.067 4.460 4.527 -0.001 0.000 0.298 187 F C 2.346 178.063 175.800 -0.139 0.000 1.112 187 F CA 1.028 58.980 58.000 -0.080 0.000 1.212 187 F CB -0.541 38.431 39.000 -0.047 0.000 0.975 187 F HN 0.411 nan 8.300 nan 0.000 0.476 188 I N -0.027 120.534 120.570 -0.015 0.000 2.185 188 I HA -0.362 3.807 4.170 -0.001 0.000 0.246 188 I C 2.120 177.998 176.117 -0.398 0.000 1.088 188 I CA 1.607 62.686 61.300 -0.368 0.000 1.347 188 I CB -0.524 37.210 38.000 -0.443 0.000 1.041 188 I HN 0.166 nan 8.210 nan 0.000 0.415 189 D N 0.780 121.030 120.400 -0.250 0.000 2.097 189 D HA -0.160 4.480 4.640 -0.001 0.000 0.195 189 D C 2.198 178.380 176.300 -0.196 0.000 0.989 189 D CA 1.368 55.238 54.000 -0.217 0.000 0.827 189 D CB -0.115 40.578 40.800 -0.179 0.000 0.966 189 D HN 0.266 nan 8.370 nan 0.000 0.456 190 I N 0.970 121.435 120.570 -0.175 0.000 2.353 190 I HA -0.134 4.036 4.170 -0.001 0.000 0.248 190 I C 2.639 178.639 176.117 -0.195 0.000 1.119 190 I CA 0.522 61.676 61.300 -0.243 0.000 1.417 190 I CB -1.067 36.814 38.000 -0.200 0.000 1.078 190 I HN 0.025 nan 8.210 nan 0.000 0.421 191 L N 0.594 121.825 121.223 0.014 0.000 2.012 191 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 191 L C 2.614 179.596 176.870 0.187 0.000 1.073 191 L CA 1.750 56.707 54.840 0.194 0.000 0.748 191 L CB -0.600 41.604 42.059 0.243 0.000 0.891 191 L HN 0.319 nan 8.230 nan 0.000 0.431 192 E N 0.310 120.560 120.200 0.083 0.000 2.118 192 E HA -0.262 4.088 4.350 -0.001 0.000 0.195 192 E C 2.278 178.915 176.600 0.061 0.000 0.992 192 E CA 1.344 57.831 56.400 0.145 0.000 0.804 192 E CB -0.046 29.685 29.700 0.050 0.000 0.741 192 E HN 0.456 nan 8.360 nan 0.000 0.458 193 M N -0.446 119.117 119.600 -0.063 0.000 2.175 193 M HA -0.081 4.399 4.480 -0.001 0.000 0.264 193 M C 1.825 178.111 176.300 -0.023 0.000 1.063 193 M CA 1.061 56.296 55.300 -0.108 0.000 1.119 193 M CB -0.194 32.247 32.600 -0.266 0.000 1.377 193 M HN 0.114 nan 8.290 nan 0.000 0.415 194 F N 0.903 120.885 119.950 0.053 0.000 2.146 194 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 194 F C 2.540 178.373 175.800 0.055 0.000 1.096 194 F CA 1.565 59.596 58.000 0.053 0.000 1.275 194 F CB -0.966 38.069 39.000 0.059 0.000 1.008 194 F HN 0.161 nan 8.300 nan 0.000 0.480 195 E N 0.813 121.171 120.200 0.264 0.000 2.118 195 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 195 E C 1.690 178.367 176.600 0.127 0.000 0.992 195 E CA 1.585 58.089 56.400 0.174 0.000 0.804 195 E CB -0.244 29.559 29.700 0.171 0.000 0.741 195 E HN 0.253 nan 8.360 nan 0.000 0.458 196 K N 0.029 120.498 120.400 0.116 0.000 2.444 196 K HA 0.004 4.324 4.320 -0.001 0.000 0.193 196 K C -0.216 176.432 176.600 0.080 0.000 1.024 196 K CA 0.436 56.771 56.287 0.080 0.000 1.077 196 K CB 0.155 32.688 32.500 0.056 0.000 0.833 196 K HN 0.086 nan 8.250 nan 0.000 0.517 197 D N 1.363 121.833 120.400 0.116 0.000 2.396 197 D HA 0.065 4.704 4.640 -0.001 0.000 0.225 197 D C -1.528 174.831 176.300 0.098 0.000 1.121 197 D CA -2.565 51.505 54.000 0.115 0.000 0.853 197 D CB 1.360 42.265 40.800 0.176 0.000 1.043 197 D HN -0.150 nan 8.370 nan 0.000 0.500 198 P HA -0.250 nan 4.420 nan 0.000 0.216 198 P C 1.236 178.568 177.300 0.054 0.000 1.150 198 P CA 1.081 64.213 63.100 0.054 0.000 0.843 198 P CB 0.265 31.991 31.700 0.044 0.000 0.787 199 Q N -0.191 119.648 119.800 0.065 0.000 2.364 199 Q HA -0.051 4.289 4.340 -0.001 0.000 0.207 199 Q C -0.058 175.974 176.000 0.054 0.000 0.970 199 Q CA 0.832 56.672 55.803 0.062 0.000 0.888 199 Q CB -0.274 28.508 28.738 0.073 0.000 0.951 199 Q HN 0.137 nan 8.270 nan 0.000 0.469 200 T N 0.981 115.573 114.554 0.063 0.000 2.738 200 T HA 0.155 4.504 4.350 -0.001 0.000 0.298 200 T C -0.089 174.603 174.700 -0.014 0.000 0.962 200 T CA -0.335 61.773 62.100 0.013 0.000 0.972 200 T CB 1.286 70.182 68.868 0.046 0.000 0.928 200 T HN 0.245 nan 8.240 nan 0.000 0.474 201 E N 1.621 121.790 120.200 -0.051 0.000 2.364 201 E HA 0.354 4.704 4.350 -0.001 0.000 0.196 201 E C 0.648 177.190 176.600 -0.096 0.000 0.990 201 E CA -0.137 56.229 56.400 -0.057 0.000 0.886 201 E CB 0.586 30.253 29.700 -0.054 0.000 0.866 201 E HN 0.647 nan 8.360 nan 0.000 0.493 202 A N 0.888 123.621 122.820 -0.146 0.000 2.556 202 A HA 0.687 5.006 4.320 -0.001 0.000 0.294 202 A C -1.337 176.118 177.584 -0.214 0.000 1.091 202 A CA -0.650 51.288 52.037 -0.166 0.000 0.704 202 A CB 1.231 20.100 19.000 -0.218 0.000 1.300 202 A HN 0.058 nan 8.150 nan 0.000 0.406 203 I N 0.841 121.307 120.570 -0.173 0.000 2.465 203 I HA 0.462 4.632 4.170 -0.001 0.000 0.291 203 I C -0.845 175.204 176.117 -0.114 0.000 1.014 203 I CA -0.969 60.206 61.300 -0.210 0.000 1.093 203 I CB 2.143 40.083 38.000 -0.101 0.000 1.267 203 I HN 0.301 nan 8.210 nan 0.000 0.431 204 V N 6.767 126.618 119.914 -0.104 0.000 2.370 204 V HA 0.398 4.518 4.120 -0.001 0.000 0.283 204 V C -0.087 176.034 176.094 0.045 0.000 1.023 204 V CA -0.457 61.833 62.300 -0.018 0.000 0.857 204 V CB 1.577 33.401 31.823 0.002 0.000 0.985 204 V HN 0.682 nan 8.190 nan 0.000 0.443 205 M N 7.276 126.898 119.600 0.036 0.000 2.114 205 M HA 0.604 5.084 4.480 -0.001 0.000 0.332 205 M C -1.516 174.785 176.300 0.001 0.000 1.014 205 M CA -0.356 54.963 55.300 0.031 0.000 0.956 205 M CB 0.914 33.444 32.600 -0.116 0.000 1.551 205 M HN 0.513 nan 8.290 nan 0.000 0.427 206 I N 4.769 125.413 120.570 0.125 0.000 2.362 206 I HA 0.617 4.787 4.170 -0.001 0.000 0.289 206 I C 0.383 176.601 176.117 0.169 0.000 0.994 206 I CA -0.550 60.820 61.300 0.117 0.000 1.158 206 I CB 1.721 39.837 38.000 0.193 0.000 1.315 206 I HN 0.818 nan 8.210 nan 0.000 0.451 207 G N 4.772 113.552 108.800 -0.034 0.000 3.211 207 G HA2 0.849 4.809 3.960 -0.001 0.000 0.262 207 G HA3 0.849 4.809 3.960 -0.001 0.000 0.262 207 G C -1.153 173.698 174.900 -0.081 0.000 1.352 207 G CA -0.314 44.823 45.100 0.062 0.000 1.004 207 G HN 0.664 nan 8.290 nan 0.000 0.559 208 E N -2.007 118.163 120.200 -0.050 0.000 2.377 208 E HA 0.395 4.744 4.350 -0.001 0.000 0.266 208 E C -0.328 176.235 176.600 -0.062 0.000 1.111 208 E CA -0.976 55.376 56.400 -0.081 0.000 0.889 208 E CB 0.856 30.567 29.700 0.019 0.000 1.644 208 E HN 0.727 nan 8.360 nan 0.000 0.464 209 I N -1.091 119.454 120.570 -0.042 0.000 3.112 209 I HA 0.553 4.723 4.170 -0.001 0.000 0.284 209 I C 0.698 176.814 176.117 -0.001 0.000 1.227 209 I CA 0.507 61.791 61.300 -0.027 0.000 1.369 209 I CB -0.138 37.854 38.000 -0.013 0.000 1.376 209 I HN 0.860 nan 8.210 nan 0.000 0.608 210 G N 1.780 110.579 108.800 -0.003 0.000 2.777 210 G HA2 0.414 4.374 3.960 -0.001 0.000 0.686 210 G HA3 0.414 4.374 3.960 -0.001 0.000 0.686 210 G C 0.079 174.983 174.900 0.006 0.000 1.177 210 G CA -0.303 44.799 45.100 0.004 0.000 0.775 210 G HN 2.470 nan 8.290 nan 0.000 0.613 211 G N 0.448 109.249 108.800 0.003 0.000 2.645 211 G HA2 0.319 4.279 3.960 -0.001 0.000 0.246 211 G HA3 0.319 4.279 3.960 -0.001 0.000 0.246 211 G C 0.885 175.791 174.900 0.010 0.000 1.322 211 G CA 1.176 46.279 45.100 0.004 0.000 0.898 211 G HN 2.647 nan 8.290 nan 0.000 0.573 212 S N -2.081 113.629 115.700 0.018 0.000 3.073 212 S HA 0.642 5.112 4.470 -0.001 0.000 0.252 212 S C 1.549 176.175 174.600 0.043 0.000 0.953 212 S CA 0.960 59.172 58.200 0.020 0.000 1.105 212 S CB 0.704 63.911 63.200 0.013 0.000 1.070 212 S HN 2.180 nan 8.310 nan 0.000 0.574 213 A N 1.923 124.793 122.820 0.082 0.000 1.969 213 A HA 0.010 4.330 4.320 -0.001 0.000 0.218 213 A C 1.967 179.666 177.584 0.191 0.000 1.169 213 A CA 1.604 53.735 52.037 0.157 0.000 0.635 213 A CB -0.484 18.640 19.000 0.207 0.000 0.810 213 A HN 0.522 nan 8.150 nan 0.000 0.445 214 E N 0.032 120.287 120.200 0.092 0.000 2.046 214 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 214 E C 1.918 178.465 176.600 -0.088 0.000 0.982 214 E CA 1.412 57.730 56.400 -0.136 0.000 0.800 214 E CB -0.229 29.334 29.700 -0.229 0.000 0.756 214 E HN 0.668 nan 8.360 nan 0.000 0.449 215 E N 0.749 120.927 120.200 -0.036 0.000 2.118 215 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 215 E C 1.734 178.342 176.600 0.014 0.000 0.992 215 E CA 1.252 57.642 56.400 -0.016 0.000 0.804 215 E CB -0.037 29.660 29.700 -0.005 0.000 0.741 215 E HN 0.327 nan 8.360 nan 0.000 0.458 216 E N -0.119 120.101 120.200 0.034 0.000 2.158 216 E HA -0.021 4.329 4.350 -0.001 0.000 0.191 216 E C 1.949 178.605 176.600 0.093 0.000 0.982 216 E CA 0.676 57.112 56.400 0.060 0.000 0.823 216 E CB -0.006 29.726 29.700 0.053 0.000 0.766 216 E HN 0.268 nan 8.360 nan 0.000 0.468 217 A N 1.472 124.333 122.820 0.070 0.000 1.968 217 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 217 A C 2.342 179.993 177.584 0.111 0.000 1.169 217 A CA 1.337 53.431 52.037 0.095 0.000 0.638 217 A CB -0.469 18.532 19.000 0.003 0.000 0.812 217 A HN 0.275 nan 8.150 nan 0.000 0.446 218 A N 0.276 123.115 122.820 0.033 0.000 1.851 218 A HA 0.095 4.414 4.320 -0.001 0.000 0.216 218 A C 2.549 180.170 177.584 0.062 0.000 1.195 218 A CA 2.373 54.423 52.037 0.023 0.000 0.622 218 A CB -1.272 17.724 19.000 -0.007 0.000 0.831 218 A HN 1.135 nan 8.150 nan 0.000 0.444 219 A N -1.783 121.081 122.820 0.073 0.000 1.940 219 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 219 A C 2.156 179.812 177.584 0.122 0.000 1.176 219 A CA 1.897 53.979 52.037 0.076 0.000 0.631 219 A CB -0.833 18.212 19.000 0.076 0.000 0.814 219 A HN 0.799 nan 8.150 nan 0.000 0.446 220 Y N 0.209 120.546 120.300 0.062 0.000 2.133 220 Y HA -0.169 4.381 4.550 -0.001 0.000 0.287 220 Y C 2.033 178.004 175.900 0.118 0.000 1.134 220 Y CA 1.762 59.934 58.100 0.120 0.000 1.133 220 Y CB -0.319 38.197 38.460 0.094 0.000 0.987 220 Y HN 0.254 nan 8.280 nan 0.000 0.502 221 I N 0.609 121.276 120.570 0.162 0.000 2.151 221 I HA -0.388 3.781 4.170 -0.001 0.000 0.243 221 I C 2.655 178.735 176.117 -0.061 0.000 1.080 221 I CA 1.961 63.292 61.300 0.051 0.000 1.339 221 I CB -0.489 37.563 38.000 0.086 0.000 1.039 221 I HN 0.206 nan 8.210 nan 0.000 0.409 222 K N 0.731 121.105 120.400 -0.044 0.000 2.074 222 K HA -0.295 4.024 4.320 -0.001 0.000 0.209 222 K C 2.037 178.553 176.600 -0.140 0.000 1.048 222 K CA 2.299 58.545 56.287 -0.069 0.000 0.926 222 K CB -0.066 32.408 32.500 -0.044 0.000 0.713 222 K HN 0.425 nan 8.250 nan 0.000 0.444 223 E N -1.536 118.534 120.200 -0.217 0.000 2.276 223 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 223 E C 1.119 177.331 176.600 -0.647 0.000 0.983 223 E CA 0.456 56.615 56.400 -0.401 0.000 0.861 223 E CB 0.318 29.759 29.700 -0.431 0.000 0.817 223 E HN 0.411 nan 8.360 nan 0.000 0.485 224 H N -0.858 117.967 119.070 -0.409 0.000 3.170 224 H HA 0.266 4.822 4.556 -0.001 0.000 0.264 224 H C -0.484 174.661 175.328 -0.305 0.000 1.113 224 H CA 0.020 55.795 56.048 -0.455 0.000 1.194 224 H CB 1.461 30.715 29.762 -0.846 0.000 1.553 224 H HN -0.035 nan 8.280 nan 0.000 0.538 225 V N 2.862 122.698 119.914 -0.131 0.000 2.370 225 V HA 0.083 4.202 4.120 -0.001 0.000 0.283 225 V C 1.399 177.484 176.094 -0.015 0.000 1.023 225 V CA 0.084 62.379 62.300 -0.008 0.000 0.857 225 V CB 1.711 33.575 31.823 0.068 0.000 0.985 225 V HN 0.425 nan 8.190 nan 0.000 0.443 226 T N 1.417 115.973 114.554 0.003 0.000 3.040 226 T HA 0.183 4.533 4.350 -0.001 0.000 0.252 226 T C 0.732 175.432 174.700 -0.001 0.000 1.064 226 T CA -0.003 62.093 62.100 -0.007 0.000 1.110 226 T CB 0.094 68.959 68.868 -0.005 0.000 0.921 226 T HN 0.482 nan 8.240 nan 0.000 0.480 227 K N 3.128 123.536 120.400 0.013 0.000 2.380 227 K HA 0.254 4.574 4.320 -0.001 0.000 0.267 227 K C -2.462 174.131 176.600 -0.012 0.000 0.990 227 K CA -1.564 54.724 56.287 0.001 0.000 0.946 227 K CB 0.016 32.523 32.500 0.012 0.000 0.937 227 K HN 0.268 nan 8.250 nan 0.000 0.491 228 P HA 0.060 nan 4.420 nan 0.000 0.271 228 P C -0.764 176.509 177.300 -0.045 0.000 1.216 228 P CA -0.198 62.876 63.100 -0.042 0.000 0.776 228 P CB 0.791 32.453 31.700 -0.064 0.000 0.881 229 V N 3.795 123.691 119.914 -0.029 0.000 2.540 229 V HA 0.269 4.388 4.120 -0.001 0.000 0.302 229 V C 0.192 176.274 176.094 -0.021 0.000 1.035 229 V CA -0.776 61.510 62.300 -0.023 0.000 0.873 229 V CB 2.294 34.118 31.823 0.002 0.000 0.992 229 V HN 0.274 nan 8.190 nan 0.000 0.428 230 V N 3.721 123.620 119.914 -0.024 0.000 2.384 230 V HA 0.783 4.902 4.120 -0.001 0.000 0.287 230 V C 0.647 176.755 176.094 0.025 0.000 1.020 230 V CA -0.145 62.156 62.300 0.001 0.000 0.850 230 V CB 1.685 33.500 31.823 -0.013 0.000 0.987 230 V HN 0.986 nan 8.190 nan 0.000 0.436 231 G N 3.258 112.088 108.800 0.050 0.000 2.420 231 G HA2 0.616 4.575 3.960 -0.001 0.000 0.331 231 G HA3 0.616 4.575 3.960 -0.001 0.000 0.331 231 G C -1.935 173.057 174.900 0.153 0.000 1.168 231 G CA -0.450 44.671 45.100 0.036 0.000 0.936 231 G HN 0.558 nan 8.290 nan 0.000 0.479 232 Y N 1.882 122.155 120.300 -0.045 0.000 2.433 232 Y HA 0.617 5.166 4.550 -0.000 0.000 0.337 232 Y C -1.311 174.446 175.900 -0.239 0.000 1.026 232 Y CA -1.750 56.344 58.100 -0.009 0.000 1.037 232 Y CB 1.630 40.123 38.460 0.055 0.000 1.245 232 Y HN 0.357 nan 8.280 nan 0.000 0.443 233 I N 5.652 125.312 120.570 -1.516 0.000 2.436 233 I HA 0.615 4.785 4.170 -0.001 0.000 0.289 233 I C -0.104 175.313 176.117 -1.165 0.000 1.010 233 I CA -0.788 59.745 61.300 -1.279 0.000 1.098 233 I CB 1.078 38.206 38.000 -1.452 0.000 1.266 233 I HN 0.809 nan 8.210 nan 0.000 0.434 234 A N 3.687 126.113 122.820 -0.656 0.000 2.295 234 A HA 0.772 5.092 4.320 -0.001 0.000 0.318 234 A C 0.821 178.338 177.584 -0.113 0.000 1.134 234 A CA 0.294 52.184 52.037 -0.245 0.000 0.827 234 A CB 1.030 20.033 19.000 0.005 0.000 1.136 234 A HN 1.332 nan 8.150 nan 0.000 0.493 235 G N -0.152 108.646 108.800 -0.003 0.000 2.154 235 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.186 235 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.186 235 G C 0.671 175.591 174.900 0.034 0.000 1.000 235 G CA 0.271 45.376 45.100 0.008 0.000 0.664 235 G HN 1.110 nan 8.290 nan 0.000 0.513 236 V N 1.368 121.330 119.914 0.080 0.000 2.392 236 V HA -0.176 3.944 4.120 -0.001 0.000 0.249 236 V C 2.887 179.020 176.094 0.065 0.000 1.059 236 V CA 3.160 65.522 62.300 0.103 0.000 1.051 236 V CB -0.637 31.278 31.823 0.152 0.000 0.658 236 V HN 0.979 nan 8.190 nan 0.000 0.455 237 T N -2.016 112.573 114.554 0.058 0.000 3.144 237 T HA 0.423 4.772 4.350 -0.001 0.000 0.249 237 T C 0.638 175.356 174.700 0.030 0.000 1.089 237 T CA 0.450 62.575 62.100 0.041 0.000 0.989 237 T CB -0.154 68.739 68.868 0.042 0.000 0.992 237 T HN 0.431 nan 8.240 nan 0.000 0.540 238 A N 3.737 126.573 122.820 0.026 0.000 2.440 238 A HA 0.557 4.877 4.320 -0.001 0.000 0.251 238 A C -1.475 176.117 177.584 0.014 0.000 1.089 238 A CA -1.355 50.692 52.037 0.016 0.000 0.779 238 A CB -0.035 18.972 19.000 0.011 0.000 1.022 238 A HN 0.424 nan 8.150 nan 0.000 0.492 239 P HA 0.220 nan 4.420 nan 0.000 0.273 239 P C -0.587 176.717 177.300 0.008 0.000 1.250 239 P CA -0.228 62.878 63.100 0.010 0.000 0.793 239 P CB 0.636 32.341 31.700 0.008 0.000 1.011 240 K N -0.738 119.667 120.400 0.008 0.000 2.098 240 K HA 0.436 4.756 4.320 -0.001 0.000 0.257 240 K C 0.891 177.494 176.600 0.005 0.000 0.999 240 K CA 0.141 56.432 56.287 0.006 0.000 0.924 240 K CB 0.133 32.636 32.500 0.006 0.000 1.028 240 K HN 0.781 nan 8.250 nan 0.000 0.466 241 G N 1.519 110.322 108.800 0.004 0.000 2.258 241 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.274 241 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.274 241 G C -0.271 174.630 174.900 0.003 0.000 1.021 241 G CA 0.322 45.424 45.100 0.003 0.000 0.798 241 G HN 0.277 nan 8.290 nan 0.000 0.507 242 K N -0.283 120.119 120.400 0.004 0.000 2.471 242 K HA 0.381 4.701 4.320 -0.001 0.000 0.252 242 K C 0.268 176.871 176.600 0.005 0.000 0.938 242 K CA -1.027 55.262 56.287 0.004 0.000 0.796 242 K CB 1.459 33.961 32.500 0.003 0.000 1.161 242 K HN 0.369 nan 8.250 nan 0.000 0.425 243 R N 3.815 124.318 120.500 0.005 0.000 2.449 243 R HA 0.108 4.448 4.340 -0.001 0.000 0.296 243 R C -0.152 176.149 176.300 0.002 0.000 1.047 243 R CA 0.121 56.227 56.100 0.009 0.000 1.018 243 R CB 0.409 30.715 30.300 0.011 0.000 0.962 243 R HN 0.345 nan 8.270 nan 0.000 0.428 244 M N 5.565 125.164 119.600 -0.001 0.000 3.028 244 M HA 0.184 4.663 4.480 -0.001 0.000 0.296 244 M C 0.941 177.206 176.300 -0.058 0.000 1.314 244 M CA 0.109 55.394 55.300 -0.024 0.000 1.383 244 M CB 0.009 32.593 32.600 -0.025 0.000 1.128 244 M HN 1.049 nan 8.290 nan 0.000 0.544 245 G N 1.417 110.191 108.800 -0.043 0.000 5.356 245 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.309 245 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.309 245 G C 0.142 175.048 174.900 0.010 0.000 1.451 245 G CA -0.075 44.986 45.100 -0.066 0.000 0.978 245 G HN 0.682 nan 8.290 nan 0.000 0.771 246 H N 1.808 120.872 119.070 -0.010 0.000 2.928 246 H HA 0.396 4.952 4.556 -0.000 0.000 0.338 246 H C 1.765 177.081 175.328 -0.019 0.000 1.047 246 H CA 0.090 56.127 56.048 -0.018 0.000 1.435 246 H CB 1.281 31.029 29.762 -0.023 0.000 1.428 246 H HN 0.710 nan 8.280 nan 0.000 0.590 247 A N 3.538 126.421 122.820 0.106 0.000 1.948 247 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 247 A C 2.462 180.065 177.584 0.031 0.000 1.177 247 A CA 1.801 53.862 52.037 0.040 0.000 0.636 247 A CB -0.895 18.106 19.000 0.003 0.000 0.815 247 A HN 0.881 nan 8.150 nan 0.000 0.449 248 G N -1.319 107.495 108.800 0.023 0.000 2.813 248 G HA2 0.316 4.276 3.960 -0.001 0.000 0.209 248 G HA3 0.316 4.276 3.960 -0.001 0.000 0.209 248 G C 0.737 175.661 174.900 0.040 0.000 1.150 248 G CA 0.617 45.719 45.100 0.004 0.000 0.785 248 G HN 0.858 nan 8.290 nan 0.000 0.535 249 A N 0.657 123.532 122.820 0.092 0.000 3.091 249 A HA 0.647 4.967 4.320 -0.001 0.000 0.264 249 A C -0.310 177.296 177.584 0.036 0.000 1.673 249 A CA -0.249 51.834 52.037 0.076 0.000 1.362 249 A CB -0.557 18.500 19.000 0.095 0.000 1.137 249 A HN 0.411 nan 8.150 nan 0.000 0.617 250 I N 0.520 121.104 120.570 0.023 0.000 2.692 250 I HA 0.460 4.629 4.170 -0.001 0.000 0.293 250 I C -1.347 174.774 176.117 0.007 0.000 1.200 250 I CA -1.099 60.208 61.300 0.013 0.000 1.036 250 I CB 1.855 39.861 38.000 0.010 0.000 1.258 250 I HN 0.255 nan 8.210 nan 0.000 0.421 251 I N 7.499 128.072 120.570 0.005 0.000 2.291 251 I HA 0.408 4.578 4.170 -0.001 0.000 0.292 251 I C 0.429 176.548 176.117 0.003 0.000 1.064 251 I CA -0.208 61.094 61.300 0.003 0.000 1.269 251 I CB 1.175 39.177 38.000 0.003 0.000 1.418 251 I HN 0.612 nan 8.210 nan 0.000 0.485 252 A N 4.631 127.451 122.820 0.001 0.000 2.301 252 A HA 0.602 4.921 4.320 -0.001 0.000 0.298 252 A C 1.087 178.671 177.584 0.001 0.000 1.185 252 A CA 0.083 52.120 52.037 0.000 0.000 0.830 252 A CB 0.589 19.588 19.000 -0.001 0.000 1.112 252 A HN 1.063 nan 8.150 nan 0.000 0.508 253 G N 1.192 109.993 108.800 0.001 0.000 2.341 253 G HA2 0.125 4.084 3.960 -0.001 0.000 0.292 253 G HA3 0.125 4.084 3.960 -0.001 0.000 0.292 253 G C 1.579 176.480 174.900 0.002 0.000 1.021 253 G CA 1.212 46.312 45.100 0.001 0.000 0.905 253 G HN 2.750 nan 8.290 nan 0.000 0.508 254 G N -1.739 107.062 108.800 0.003 0.000 2.196 254 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.268 254 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.268 254 G C 0.613 175.515 174.900 0.004 0.000 0.975 254 G CA 1.600 46.703 45.100 0.004 0.000 0.648 254 G HN 1.033 nan 8.290 nan 0.000 0.538 255 K N -0.175 120.227 120.400 0.003 0.000 2.098 255 K HA 0.624 4.944 4.320 -0.001 0.000 0.261 255 K C 1.061 177.661 176.600 0.000 0.000 0.987 255 K CA 0.182 56.470 56.287 0.002 0.000 0.916 255 K CB 1.126 33.627 32.500 0.002 0.000 1.039 255 K HN 1.344 nan 8.250 nan 0.000 0.455 256 G N 0.895 109.694 108.800 -0.002 0.000 2.171 256 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.238 256 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.238 256 G C 0.164 175.056 174.900 -0.013 0.000 1.039 256 G CA 0.334 45.429 45.100 -0.008 0.000 0.759 256 G HN 0.759 nan 8.290 nan 0.000 0.501 257 T N -2.855 111.695 114.554 -0.006 0.000 2.868 257 T HA 0.692 5.042 4.350 -0.001 0.000 0.292 257 T C 1.806 176.496 174.700 -0.017 0.000 1.028 257 T CA 0.433 62.532 62.100 -0.002 0.000 1.059 257 T CB 1.758 70.635 68.868 0.015 0.000 0.991 257 T HN 1.432 nan 8.240 nan 0.000 0.531 258 A N 1.033 123.844 122.820 -0.015 0.000 1.933 258 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 258 A C 2.049 179.674 177.584 0.068 0.000 1.175 258 A CA 1.537 53.538 52.037 -0.060 0.000 0.628 258 A CB -0.907 18.080 19.000 -0.022 0.000 0.814 258 A HN 0.903 nan 8.150 nan 0.000 0.444 259 D N -0.231 120.256 120.400 0.146 0.000 2.144 259 D HA -0.121 4.519 4.640 -0.001 0.000 0.199 259 D C 1.902 178.280 176.300 0.131 0.000 0.984 259 D CA 1.397 55.514 54.000 0.196 0.000 0.834 259 D CB -0.333 40.532 40.800 0.109 0.000 0.955 259 D HN 0.662 nan 8.370 nan 0.000 0.465 260 E N 0.533 120.768 120.200 0.060 0.000 2.106 260 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 260 E C 1.973 178.581 176.600 0.013 0.000 0.984 260 E CA 0.778 57.197 56.400 0.032 0.000 0.806 260 E CB 0.085 29.793 29.700 0.012 0.000 0.750 260 E HN 0.255 nan 8.360 nan 0.000 0.458 261 K N -0.073 120.306 120.400 -0.035 0.000 2.103 261 K HA -0.061 4.259 4.320 -0.001 0.000 0.204 261 K C 1.816 178.356 176.600 -0.099 0.000 1.052 261 K CA 0.805 57.021 56.287 -0.117 0.000 0.945 261 K CB -0.073 32.289 32.500 -0.230 0.000 0.722 261 K HN 0.014 nan 8.250 nan 0.000 0.443 262 F N 1.452 121.360 119.950 -0.069 0.000 2.075 262 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 262 F C 2.549 178.324 175.800 -0.041 0.000 1.113 262 F CA 1.333 59.297 58.000 -0.061 0.000 1.218 262 F CB -0.810 38.161 39.000 -0.049 0.000 0.984 262 F HN 0.004 nan 8.300 nan 0.000 0.472 263 A N -0.017 122.913 122.820 0.183 0.000 1.892 263 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 263 A C 2.401 180.017 177.584 0.054 0.000 1.188 263 A CA 2.205 54.296 52.037 0.090 0.000 0.631 263 A CB -1.428 17.608 19.000 0.061 0.000 0.822 263 A HN 0.341 nan 8.150 nan 0.000 0.447 264 A N -0.793 122.047 122.820 0.033 0.000 1.930 264 A HA 0.040 4.360 4.320 -0.001 0.000 0.217 264 A C 2.173 179.761 177.584 0.006 0.000 1.175 264 A CA 1.414 53.457 52.037 0.011 0.000 0.627 264 A CB -0.482 18.515 19.000 -0.006 0.000 0.815 264 A HN 0.474 nan 8.150 nan 0.000 0.443 265 L N -1.116 120.109 121.223 0.004 0.000 2.109 265 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 265 L C 2.559 179.444 176.870 0.026 0.000 1.086 265 L CA 1.332 56.171 54.840 -0.003 0.000 0.760 265 L CB -0.392 41.652 42.059 -0.026 0.000 0.910 265 L HN 0.428 nan 8.230 nan 0.000 0.437 266 E N 0.119 120.351 120.200 0.053 0.000 2.051 266 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 266 E C 2.250 178.863 176.600 0.022 0.000 0.991 266 E CA 1.323 57.750 56.400 0.044 0.000 0.799 266 E CB -0.201 29.529 29.700 0.051 0.000 0.748 266 E HN 0.464 nan 8.360 nan 0.000 0.449 267 A N 0.775 123.607 122.820 0.019 0.000 2.070 267 A HA -0.069 4.251 4.320 -0.001 0.000 0.220 267 A C 2.135 179.721 177.584 0.003 0.000 1.159 267 A CA 1.525 53.567 52.037 0.009 0.000 0.656 267 A CB -0.390 18.615 19.000 0.010 0.000 0.800 267 A HN 0.271 nan 8.150 nan 0.000 0.453 268 A N -1.949 120.873 122.820 0.004 0.000 2.275 268 A HA 0.442 4.762 4.320 -0.001 0.000 0.212 268 A C 1.650 179.231 177.584 -0.006 0.000 1.201 268 A CA 1.041 53.076 52.037 -0.003 0.000 0.843 268 A CB -0.806 18.195 19.000 0.002 0.000 0.873 268 A HN 1.818 nan 8.150 nan 0.000 0.492 269 G N -1.334 107.465 108.800 -0.001 0.000 2.141 269 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.242 269 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.242 269 G C 0.172 175.072 174.900 0.001 0.000 0.982 269 G CA 0.116 45.214 45.100 -0.003 0.000 0.662 269 G HN 0.714 nan 8.290 nan 0.000 0.527 270 V N 1.191 121.108 119.914 0.006 0.000 2.649 270 V HA 0.404 4.524 4.120 -0.001 0.000 0.292 270 V C 0.955 177.062 176.094 0.022 0.000 1.055 270 V CA -0.630 61.675 62.300 0.008 0.000 1.023 270 V CB 1.710 33.535 31.823 0.003 0.000 0.992 270 V HN 0.204 nan 8.190 nan 0.000 0.480 271 K N 4.362 124.773 120.400 0.018 0.000 2.262 271 K HA 0.183 4.503 4.320 -0.001 0.000 0.288 271 K C 0.228 176.864 176.600 0.061 0.000 1.090 271 K CA 0.056 56.360 56.287 0.027 0.000 0.918 271 K CB 0.308 32.814 32.500 0.009 0.000 1.139 271 K HN 0.985 nan 8.250 nan 0.000 0.462 272 T N -0.517 114.095 114.554 0.095 0.000 2.934 272 T HA 0.493 4.842 4.350 -0.001 0.000 0.283 272 T C -0.192 174.606 174.700 0.162 0.000 1.005 272 T CA -0.814 61.399 62.100 0.188 0.000 1.041 272 T CB 1.770 70.836 68.868 0.330 0.000 1.042 272 T HN 0.124 nan 8.240 nan 0.000 0.505 273 V N 2.817 122.892 119.914 0.269 0.000 2.577 273 V HA 0.431 4.551 4.120 -0.001 0.000 0.303 273 V C 0.807 177.069 176.094 0.281 0.000 1.042 273 V CA -0.916 61.495 62.300 0.185 0.000 0.872 273 V CB 1.861 33.768 31.823 0.141 0.000 0.998 273 V HN 0.897 nan 8.190 nan 0.000 0.423 274 R N 2.264 122.791 120.500 0.046 0.000 2.189 274 R HA 0.102 4.441 4.340 -0.001 0.000 0.218 274 R C 0.861 177.279 176.300 0.196 0.000 1.074 274 R CA 0.595 56.691 56.100 -0.008 0.000 0.991 274 R CB 0.196 30.396 30.300 -0.167 0.000 0.883 274 R HN 0.571 nan 8.270 nan 0.000 0.457 275 S N 0.648 116.395 115.700 0.080 0.000 2.454 275 S HA 0.204 4.674 4.470 -0.001 0.000 0.306 275 S C 1.028 175.479 174.600 -0.248 0.000 1.100 275 S CA -0.747 57.438 58.200 -0.025 0.000 1.087 275 S CB 1.258 64.441 63.200 -0.028 0.000 1.019 275 S HN 0.184 nan 8.310 nan 0.000 0.480 276 L N 4.229 125.108 121.223 -0.572 0.000 2.456 276 L HA 0.340 4.680 4.340 -0.001 0.000 0.224 276 L C 1.927 178.597 176.870 -0.333 0.000 1.148 276 L CA 1.772 56.114 54.840 -0.829 0.000 0.825 276 L CB -0.706 40.804 42.059 -0.914 0.000 0.937 276 L HN 0.652 nan 8.230 nan 0.000 0.450 277 A N -0.440 122.267 122.820 -0.189 0.000 2.119 277 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 277 A C 1.391 178.936 177.584 -0.065 0.000 1.152 277 A CA 0.998 52.981 52.037 -0.090 0.000 0.708 277 A CB -0.407 18.567 19.000 -0.044 0.000 0.805 277 A HN 0.517 nan 8.150 nan 0.000 0.460 278 D N -0.305 120.048 120.400 -0.077 0.000 2.358 278 D HA 0.187 4.827 4.640 -0.001 0.000 0.224 278 D C 1.302 177.557 176.300 -0.075 0.000 1.123 278 D CA -0.033 53.938 54.000 -0.048 0.000 0.833 278 D CB 0.044 40.834 40.800 -0.017 0.000 0.946 278 D HN 0.478 nan 8.370 nan 0.000 0.505 279 I N 0.903 121.411 120.570 -0.105 0.000 2.202 279 I HA -0.164 4.005 4.170 -0.001 0.000 0.242 279 I C 2.590 178.607 176.117 -0.166 0.000 1.091 279 I CA 1.290 62.535 61.300 -0.090 0.000 1.368 279 I CB -0.314 37.647 38.000 -0.065 0.000 1.058 279 I HN 0.079 nan 8.210 nan 0.000 0.410 280 G N 0.329 108.932 108.800 -0.328 0.000 2.476 280 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 280 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 280 G C 1.562 176.014 174.900 -0.747 0.000 1.164 280 G CA 0.636 45.261 45.100 -0.792 0.000 0.768 280 G HN 0.246 nan 8.290 nan 0.000 0.560 281 E N 0.833 120.782 120.200 -0.418 0.000 2.070 281 E HA -0.134 4.216 4.350 -0.001 0.000 0.197 281 E C 2.950 179.566 176.600 0.026 0.000 1.004 281 E CA 1.207 57.611 56.400 0.006 0.000 0.805 281 E CB -0.702 29.051 29.700 0.088 0.000 0.744 281 E HN 0.346 nan 8.360 nan 0.000 0.451 282 A N 0.608 123.414 122.820 -0.023 0.000 1.972 282 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 282 A C 2.404 179.971 177.584 -0.027 0.000 1.169 282 A CA 1.012 53.045 52.037 -0.007 0.000 0.635 282 A CB -0.551 18.446 19.000 -0.005 0.000 0.810 282 A HN 0.207 nan 8.150 nan 0.000 0.446 283 L N -0.859 120.331 121.223 -0.056 0.000 2.072 283 L HA -0.157 4.183 4.340 -0.001 0.000 0.205 283 L C 2.590 179.374 176.870 -0.143 0.000 1.079 283 L CA 1.748 56.490 54.840 -0.163 0.000 0.752 283 L CB -0.394 41.512 42.059 -0.254 0.000 0.906 283 L HN 0.441 nan 8.230 nan 0.000 0.436 284 K N -0.185 120.319 120.400 0.173 0.000 2.044 284 K HA -0.210 4.109 4.320 -0.001 0.000 0.210 284 K C 2.013 178.696 176.600 0.138 0.000 1.049 284 K CA 2.079 58.586 56.287 0.367 0.000 0.927 284 K CB -0.113 32.675 32.500 0.481 0.000 0.713 284 K HN 0.198 nan 8.250 nan 0.000 0.443 285 T N 0.682 115.289 114.554 0.088 0.000 2.665 285 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 285 T C 1.658 176.362 174.700 0.008 0.000 1.035 285 T CA 1.842 63.969 62.100 0.046 0.000 1.151 285 T CB -0.188 68.699 68.868 0.033 0.000 0.862 285 T HN 0.328 nan 8.240 nan 0.000 0.438 286 V N -1.514 118.381 119.914 -0.031 0.000 3.623 286 V HA 0.345 4.464 4.120 -0.001 0.000 0.271 286 V C 0.662 176.707 176.094 -0.082 0.000 1.248 286 V CA 0.030 62.298 62.300 -0.053 0.000 1.156 286 V CB -0.730 31.054 31.823 -0.065 0.000 0.870 286 V HN 0.095 nan 8.190 nan 0.000 0.453 287 L N 0.000 121.159 121.223 -0.107 0.000 2.949 287 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 287 L CA 0.000 54.764 54.840 -0.126 0.000 0.813 287 L CB 0.000 41.877 42.059 -0.304 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502