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 2an1_1_C DATA FIRST_RESID 5 DATA SEQUENCE FKCIGIVGHX XXXXXXTTHE MLYRWLCDQG YEVIVEQQIA HELQXXXVPT DATA SEQUENCE GTLAEIGQQA DLAVVVGGDG NMLGAARTLA RYDINVIGIN RGNLGFLTDL DATA SEQUENCE DPDNALQQLS DVLEGRYISE KRFLLEAQVC QQDRQKRIST AINEVVLHPG DATA SEQUENCE KXXHMIEFEV YIDETFAFSQ RSDGLIISTP TGSTAYSLSA GGPILTPSLD DATA SEQUENCE AITLVPMFPH TLSARPLVIN SSSTIRLRFS XXXSDLEISC DSQIALPIQE DATA SEQUENCE GEDVLIRRCD YHLNLIHPKD YSYFNTLSTK LGWSKK 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.898 175.800 0.164 0.000 0.967 5 F CA 0.000 58.037 58.000 0.062 0.000 1.383 5 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 6 K N 0.040 120.631 120.400 0.319 0.000 2.504 6 K HA 0.359 4.679 4.320 -0.000 0.000 0.203 6 K C -0.322 176.427 176.600 0.248 0.000 1.350 6 K CA 0.308 56.778 56.287 0.305 0.000 0.953 6 K CB 1.252 33.853 32.500 0.167 0.000 1.243 6 K HN 0.449 nan 8.250 nan 0.000 0.534 7 C N 1.801 121.186 119.300 0.142 0.000 2.345 7 C HA 0.680 5.140 4.460 -0.000 0.000 0.323 7 C C -1.150 173.839 174.990 -0.002 0.000 1.276 7 C CA -0.835 58.227 59.018 0.072 0.000 1.543 7 C CB -0.538 27.230 27.740 0.046 0.000 2.211 7 C HN 0.355 nan 8.230 nan 0.000 0.493 8 I N 5.532 126.086 120.570 -0.026 0.000 2.447 8 I HA 0.473 4.643 4.170 -0.000 0.000 0.287 8 I C 0.749 176.834 176.117 -0.053 0.000 1.023 8 I CA -0.094 61.148 61.300 -0.097 0.000 1.083 8 I CB 1.783 39.682 38.000 -0.168 0.000 1.245 8 I HN 0.820 nan 8.210 nan 0.000 0.434 9 G N 6.725 115.478 108.800 -0.078 0.000 2.377 9 G HA2 0.699 4.659 3.960 -0.000 0.000 0.299 9 G HA3 0.699 4.659 3.960 -0.000 0.000 0.299 9 G C -0.557 174.318 174.900 -0.042 0.000 1.150 9 G CA -0.417 44.651 45.100 -0.053 0.000 0.847 9 G HN 0.507 nan 8.290 nan 0.000 0.501 10 I N 1.889 122.457 120.570 -0.002 0.000 2.355 10 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 10 I C -0.401 175.715 176.117 -0.001 0.000 0.999 10 I CA -0.679 60.631 61.300 0.016 0.000 1.163 10 I CB 1.793 39.848 38.000 0.091 0.000 1.316 10 I HN 0.033 nan 8.210 nan 0.000 0.454 11 V N 4.371 124.270 119.914 -0.024 0.000 2.914 11 V HA 0.946 5.066 4.120 -0.000 0.000 0.314 11 V C 0.075 176.134 176.094 -0.058 0.000 1.084 11 V CA -0.573 61.699 62.300 -0.046 0.000 0.963 11 V CB 2.093 33.882 31.823 -0.058 0.000 1.025 11 V HN 0.973 nan 8.190 nan 0.000 0.432 12 G N 3.522 112.258 108.800 -0.107 0.000 2.661 12 G HA2 0.339 4.299 3.960 -0.000 0.000 0.262 12 G HA3 0.339 4.299 3.960 -0.000 0.000 0.262 12 G C -0.486 174.100 174.900 -0.524 0.000 1.310 12 G CA -0.200 44.777 45.100 -0.206 0.000 1.160 12 G HN 1.937 nan 8.290 nan 0.000 0.598 22 T N 1.492 116.077 114.554 0.053 0.000 2.857 22 T HA 0.018 4.368 4.350 -0.000 0.000 0.266 22 T C 1.538 176.193 174.700 -0.075 0.000 1.048 22 T CA 1.910 63.981 62.100 -0.048 0.000 1.139 22 T CB -0.466 68.325 68.868 -0.129 0.000 0.874 22 T HN 0.636 nan 8.240 nan 0.000 0.455 23 H N 1.014 120.103 119.070 0.031 0.000 2.421 23 H HA 0.056 4.612 4.556 -0.000 0.000 0.298 23 H C 2.500 177.879 175.328 0.085 0.000 1.087 23 H CA 1.122 57.191 56.048 0.036 0.000 1.330 23 H CB 0.028 29.794 29.762 0.007 0.000 1.388 23 H HN 0.311 nan 8.280 nan 0.000 0.526 24 E N 0.649 120.965 120.200 0.194 0.000 2.017 24 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 24 E C 2.304 179.013 176.600 0.182 0.000 0.997 24 E CA 1.579 58.085 56.400 0.176 0.000 0.804 24 E CB -0.178 29.596 29.700 0.123 0.000 0.757 24 E HN 0.611 nan 8.360 nan 0.000 0.448 25 M N -0.062 119.609 119.600 0.118 0.000 2.213 25 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 25 M C 2.221 178.600 176.300 0.132 0.000 1.062 25 M CA 1.503 56.863 55.300 0.099 0.000 1.105 25 M CB -0.288 32.328 32.600 0.027 0.000 1.385 25 M HN 0.012 nan 8.290 nan 0.000 0.417 26 L N -0.430 120.863 121.223 0.117 0.000 2.023 26 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 26 L C 2.718 179.739 176.870 0.252 0.000 1.073 26 L CA 1.855 56.778 54.840 0.139 0.000 0.745 26 L CB -0.698 41.392 42.059 0.051 0.000 0.900 26 L HN 0.387 nan 8.230 nan 0.000 0.435 27 Y N 1.288 121.664 120.300 0.128 0.000 2.014 27 Y HA -0.318 4.232 4.550 -0.000 0.000 0.270 27 Y C 2.870 178.850 175.900 0.134 0.000 1.145 27 Y CA 2.140 60.311 58.100 0.118 0.000 1.106 27 Y CB -0.460 38.054 38.460 0.090 0.000 0.968 27 Y HN 0.047 nan 8.280 nan 0.000 0.484 28 R N -1.250 119.243 120.500 -0.011 0.000 2.148 28 R HA -0.203 4.137 4.340 -0.000 0.000 0.227 28 R C 2.120 178.406 176.300 -0.022 0.000 1.103 28 R CA 1.393 57.418 56.100 -0.125 0.000 0.983 28 R CB -0.797 29.534 30.300 0.052 0.000 0.874 28 R HN 0.620 nan 8.270 nan 0.000 0.451 29 W N 1.091 122.358 121.300 -0.055 0.000 2.358 29 W HA -0.166 4.494 4.660 -0.000 0.000 0.303 29 W C 1.374 177.890 176.519 -0.005 0.000 1.208 29 W CA 1.317 58.651 57.345 -0.019 0.000 1.274 29 W CB -0.201 29.263 29.460 0.007 0.000 1.138 29 W HN -0.025 nan 8.180 nan 0.000 0.515 30 L N -0.481 120.811 121.223 0.115 0.000 2.056 30 L HA -0.266 4.074 4.340 -0.000 0.000 0.207 30 L C 2.546 179.350 176.870 -0.109 0.000 1.078 30 L CA 1.398 56.246 54.840 0.015 0.000 0.749 30 L CB -1.179 40.960 42.059 0.134 0.000 0.901 30 L HN 0.023 nan 8.230 nan 0.000 0.433 31 C N -0.147 119.022 119.300 -0.217 0.000 2.429 31 C HA -0.163 4.296 4.460 -0.000 0.000 0.277 31 C C 2.422 177.275 174.990 -0.228 0.000 1.262 31 C CA 0.556 59.429 59.018 -0.242 0.000 1.733 31 C CB -0.809 26.717 27.740 -0.355 0.000 2.010 31 C HN 0.547 nan 8.230 nan 0.000 0.483 32 D N 0.285 120.532 120.400 -0.255 0.000 2.144 32 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 32 D C 2.212 178.308 176.300 -0.340 0.000 0.984 32 D CA 1.110 54.954 54.000 -0.261 0.000 0.834 32 D CB -0.524 40.132 40.800 -0.240 0.000 0.955 32 D HN 0.532 nan 8.370 nan 0.000 0.465 33 Q N -0.573 118.936 119.800 -0.485 0.000 2.472 33 Q HA 0.114 4.454 4.340 -0.000 0.000 0.208 33 Q C 1.326 177.003 176.000 -0.537 0.000 0.958 33 Q CA 0.789 56.273 55.803 -0.532 0.000 0.932 33 Q CB 0.616 28.953 28.738 -0.667 0.000 1.007 33 Q HN 0.392 nan 8.270 nan 0.000 0.508 34 G N 0.165 108.731 108.800 -0.390 0.000 2.157 34 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.239 34 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.239 34 G C -0.283 174.436 174.900 -0.302 0.000 0.982 34 G CA -0.191 44.713 45.100 -0.326 0.000 0.650 34 G HN 0.266 nan 8.290 nan 0.000 0.527 35 Y N 1.183 121.405 120.300 -0.130 0.000 2.379 35 Y HA 0.437 4.987 4.550 -0.000 0.000 0.337 35 Y C 1.189 177.052 175.900 -0.060 0.000 1.238 35 Y CA -0.169 57.885 58.100 -0.076 0.000 1.405 35 Y CB 0.500 38.923 38.460 -0.062 0.000 1.310 35 Y HN 0.249 nan 8.280 nan 0.000 0.569 36 E N 1.465 121.758 120.200 0.155 0.000 2.257 36 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 36 E C -1.197 175.456 176.600 0.089 0.000 1.049 36 E CA -0.290 56.161 56.400 0.086 0.000 0.876 36 E CB 0.723 30.464 29.700 0.068 0.000 1.035 36 E HN 0.235 nan 8.360 nan 0.000 0.419 37 V N 5.367 125.328 119.914 0.078 0.000 2.444 37 V HA 0.372 4.492 4.120 -0.000 0.000 0.294 37 V C -0.309 175.853 176.094 0.112 0.000 1.022 37 V CA -0.729 61.631 62.300 0.099 0.000 0.850 37 V CB 1.463 33.359 31.823 0.123 0.000 0.992 37 V HN 0.611 nan 8.190 nan 0.000 0.426 38 I N 5.535 126.148 120.570 0.072 0.000 2.389 38 I HA 0.631 4.800 4.170 -0.000 0.000 0.288 38 I C -0.815 175.324 176.117 0.037 0.000 0.999 38 I CA -0.407 60.920 61.300 0.046 0.000 1.129 38 I CB 1.516 39.519 38.000 0.005 0.000 1.288 38 I HN 0.383 nan 8.210 nan 0.000 0.444 39 V N 6.798 126.729 119.914 0.028 0.000 2.612 39 V HA 0.319 4.439 4.120 -0.000 0.000 0.301 39 V C 0.249 176.324 176.094 -0.031 0.000 1.046 39 V CA -0.693 61.604 62.300 -0.004 0.000 0.946 39 V CB 1.700 33.490 31.823 -0.055 0.000 1.003 39 V HN 0.713 nan 8.190 nan 0.000 0.459 40 E N 1.666 121.841 120.200 -0.041 0.000 2.413 40 E HA 0.006 4.356 4.350 -0.000 0.000 0.263 40 E C 0.718 177.288 176.600 -0.050 0.000 1.015 40 E CA 0.141 56.511 56.400 -0.049 0.000 0.916 40 E CB 0.769 30.434 29.700 -0.058 0.000 0.947 40 E HN 0.656 nan 8.360 nan 0.000 0.440 41 Q N 2.019 121.797 119.800 -0.037 0.000 2.119 41 Q HA -0.216 4.124 4.340 -0.000 0.000 0.201 41 Q C 1.570 177.565 176.000 -0.008 0.000 0.972 41 Q CA 1.523 57.314 55.803 -0.021 0.000 0.847 41 Q CB 0.213 28.935 28.738 -0.026 0.000 0.903 41 Q HN 0.585 nan 8.270 nan 0.000 0.433 42 Q N -0.271 119.514 119.800 -0.024 0.000 2.378 42 Q HA -0.038 4.302 4.340 -0.000 0.000 0.205 42 Q C 1.736 177.725 176.000 -0.019 0.000 0.954 42 Q CA 0.820 56.616 55.803 -0.012 0.000 0.901 42 Q CB 0.208 28.939 28.738 -0.013 0.000 0.981 42 Q HN 0.589 nan 8.270 nan 0.000 0.483 43 I N -4.723 115.805 120.570 -0.070 0.000 3.941 43 I HA 0.311 4.481 4.170 -0.000 0.000 0.321 43 I C 1.783 177.815 176.117 -0.142 0.000 1.284 43 I CA 0.246 61.458 61.300 -0.147 0.000 1.226 43 I CB 0.085 37.896 38.000 -0.315 0.000 1.045 43 I HN -0.090 nan 8.210 nan 0.000 0.420 44 A N 1.000 123.765 122.820 -0.093 0.000 1.943 44 A HA -0.094 4.226 4.320 -0.000 0.000 0.213 44 A C 2.131 179.678 177.584 -0.063 0.000 1.181 44 A CA 1.162 53.137 52.037 -0.103 0.000 0.653 44 A CB -0.948 18.001 19.000 -0.086 0.000 0.833 44 A HN 0.536 nan 8.150 nan 0.000 0.451 45 H N -0.727 118.293 119.070 -0.083 0.000 2.529 45 H HA 0.072 4.628 4.556 -0.000 0.000 0.277 45 H C 1.973 177.267 175.328 -0.057 0.000 0.999 45 H CA 1.232 57.243 56.048 -0.061 0.000 1.256 45 H CB 0.339 30.072 29.762 -0.048 0.000 1.402 45 H HN 0.418 nan 8.280 nan 0.000 0.566 46 E N -0.010 120.207 120.200 0.027 0.000 2.024 46 E HA 0.050 4.400 4.350 -0.000 0.000 0.190 46 E C 0.001 176.568 176.600 -0.056 0.000 0.974 46 E CA 0.498 56.893 56.400 -0.009 0.000 0.810 46 E CB 0.201 29.896 29.700 -0.009 0.000 0.775 46 E HN 0.313 nan 8.360 nan 0.000 0.453 47 L N 2.081 123.255 121.223 -0.080 0.000 2.296 47 L HA 0.279 4.619 4.340 -0.000 0.000 0.286 47 L C 0.086 176.889 176.870 -0.111 0.000 1.023 47 L CA -0.570 54.221 54.840 -0.083 0.000 0.812 47 L CB 1.548 43.560 42.059 -0.078 0.000 1.223 47 L HN -0.116 nan 8.230 nan 0.000 0.421 53 P HA 0.478 nan 4.420 nan 0.000 0.271 53 P C -0.414 176.900 177.300 0.023 0.000 1.216 53 P CA 0.304 63.424 63.100 0.034 0.000 0.776 53 P CB 1.032 32.754 31.700 0.036 0.000 0.881 54 T N -1.121 113.436 114.554 0.005 0.000 2.887 54 T HA 0.831 5.181 4.350 -0.000 0.000 0.292 54 T C -0.217 174.473 174.700 -0.016 0.000 1.087 54 T CA -0.706 61.390 62.100 -0.007 0.000 1.009 54 T CB 2.039 70.900 68.868 -0.010 0.000 1.203 54 T HN 0.634 nan 8.240 nan 0.000 0.518 55 G N 0.218 109.002 108.800 -0.027 0.000 2.646 55 G HA2 0.578 4.538 3.960 -0.000 0.000 0.291 55 G HA3 0.578 4.538 3.960 -0.000 0.000 0.291 55 G C -0.282 174.591 174.900 -0.043 0.000 1.445 55 G CA -0.190 44.888 45.100 -0.037 0.000 0.814 55 G HN 1.143 nan 8.290 nan 0.000 0.495 56 T N -1.038 113.488 114.554 -0.046 0.000 2.748 56 T HA 0.250 4.600 4.350 -0.000 0.000 0.304 56 T C 1.622 176.287 174.700 -0.058 0.000 1.041 56 T CA 0.053 62.126 62.100 -0.045 0.000 1.033 56 T CB 0.896 69.742 68.868 -0.036 0.000 0.995 56 T HN 0.799 nan 8.240 nan 0.000 0.536 57 L N 1.616 122.811 121.223 -0.047 0.000 2.042 57 L HA 0.083 4.423 4.340 -0.000 0.000 0.210 57 L C 2.775 179.596 176.870 -0.083 0.000 1.076 57 L CA 2.378 57.187 54.840 -0.052 0.000 0.749 57 L CB -1.615 40.431 42.059 -0.023 0.000 0.893 57 L HN 0.941 nan 8.230 nan 0.000 0.432 58 A N -1.021 121.763 122.820 -0.061 0.000 1.902 58 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 58 A C 2.210 179.619 177.584 -0.292 0.000 1.181 58 A CA 1.739 53.718 52.037 -0.097 0.000 0.623 58 A CB -0.635 18.385 19.000 0.033 0.000 0.818 58 A HN 0.577 nan 8.150 nan 0.000 0.443 59 E N -0.497 119.597 120.200 -0.175 0.000 2.085 59 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 59 E C 1.852 178.328 176.600 -0.207 0.000 0.994 59 E CA 1.298 57.594 56.400 -0.173 0.000 0.801 59 E CB -0.279 29.363 29.700 -0.097 0.000 0.743 59 E HN 0.714 nan 8.360 nan 0.000 0.453 60 I N 0.478 120.938 120.570 -0.183 0.000 2.252 60 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 60 I C 2.521 178.491 176.117 -0.245 0.000 1.102 60 I CA 1.093 62.294 61.300 -0.166 0.000 1.385 60 I CB -0.433 37.498 38.000 -0.114 0.000 1.064 60 I HN 0.150 nan 8.210 nan 0.000 0.414 61 G N -0.002 108.568 108.800 -0.382 0.000 2.440 61 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 61 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 61 G C 1.591 176.066 174.900 -0.708 0.000 1.154 61 G CA 0.588 45.340 45.100 -0.579 0.000 0.767 61 G HN 0.405 nan 8.290 nan 0.000 0.552 62 Q N -0.639 118.690 119.800 -0.785 0.000 2.123 62 Q HA -0.025 4.315 4.340 -0.000 0.000 0.199 62 Q C 2.665 178.547 176.000 -0.198 0.000 0.966 62 Q CA 1.239 56.779 55.803 -0.439 0.000 0.845 62 Q CB -0.021 28.524 28.738 -0.322 0.000 0.907 62 Q HN 0.557 nan 8.270 nan 0.000 0.439 63 Q N -0.635 119.060 119.800 -0.176 0.000 2.390 63 Q HA 0.215 4.554 4.340 -0.000 0.000 0.216 63 Q C 0.104 176.067 176.000 -0.062 0.000 0.916 63 Q CA 0.140 55.888 55.803 -0.092 0.000 0.911 63 Q CB 0.588 29.280 28.738 -0.077 0.000 1.035 63 Q HN 0.166 nan 8.270 nan 0.000 0.541 64 A N 0.912 123.683 122.820 -0.082 0.000 2.286 64 A HA 0.117 4.437 4.320 -0.000 0.000 0.286 64 A C 0.011 177.573 177.584 -0.037 0.000 1.097 64 A CA -0.410 51.593 52.037 -0.057 0.000 0.821 64 A CB 0.423 19.373 19.000 -0.084 0.000 1.076 64 A HN 0.086 nan 8.150 nan 0.000 0.490 65 D N -0.661 119.737 120.400 -0.003 0.000 2.240 65 D HA 0.109 4.749 4.640 -0.000 0.000 0.206 65 D C -0.124 176.121 176.300 -0.092 0.000 0.963 65 D CA 1.057 55.097 54.000 0.066 0.000 0.863 65 D CB 0.179 41.135 40.800 0.260 0.000 0.973 65 D HN 0.281 nan 8.370 nan 0.000 0.501 66 L N -0.060 121.017 121.223 -0.244 0.000 2.455 66 L HA 0.585 4.925 4.340 -0.000 0.000 0.264 66 L C -1.814 174.890 176.870 -0.277 0.000 0.968 66 L CA -0.872 53.712 54.840 -0.426 0.000 0.827 66 L CB 2.123 43.676 42.059 -0.843 0.000 1.317 66 L HN -0.160 nan 8.230 nan 0.000 0.407 67 A N 4.554 127.231 122.820 -0.238 0.000 2.303 67 A HA 0.749 5.069 4.320 -0.000 0.000 0.320 67 A C -1.157 176.319 177.584 -0.180 0.000 1.192 67 A CA -0.542 51.391 52.037 -0.172 0.000 0.821 67 A CB 1.185 20.109 19.000 -0.127 0.000 1.188 67 A HN 0.519 nan 8.150 nan 0.000 0.492 68 V N 3.598 123.421 119.914 -0.152 0.000 2.364 68 V HA 0.403 4.523 4.120 -0.000 0.000 0.272 68 V C 0.194 176.220 176.094 -0.112 0.000 1.036 68 V CA -0.468 61.747 62.300 -0.141 0.000 0.880 68 V CB 1.173 32.919 31.823 -0.129 0.000 0.991 68 V HN 0.798 nan 8.190 nan 0.000 0.460 69 V N 7.186 127.033 119.914 -0.112 0.000 2.398 69 V HA 0.652 4.772 4.120 -0.000 0.000 0.286 69 V C -0.281 175.747 176.094 -0.111 0.000 1.026 69 V CA -0.121 62.121 62.300 -0.096 0.000 0.868 69 V CB 1.823 33.603 31.823 -0.073 0.000 0.982 69 V HN 0.580 nan 8.190 nan 0.000 0.443 70 V N 6.065 125.895 119.914 -0.140 0.000 2.532 70 V HA 0.847 4.967 4.120 -0.000 0.000 0.295 70 V C 1.147 177.201 176.094 -0.067 0.000 1.041 70 V CA 0.560 62.749 62.300 -0.185 0.000 0.926 70 V CB 0.935 32.469 31.823 -0.481 0.000 0.992 70 V HN 1.531 nan 8.190 nan 0.000 0.457 71 G N 2.528 111.315 108.800 -0.022 0.000 2.141 71 G HA2 0.325 4.285 3.960 -0.000 0.000 0.164 71 G HA3 0.325 4.285 3.960 -0.000 0.000 0.164 71 G C 0.622 175.544 174.900 0.037 0.000 1.009 71 G CA -0.066 45.072 45.100 0.064 0.000 0.677 71 G HN 2.178 nan 8.290 nan 0.000 0.508 72 G N -0.314 108.487 108.800 0.002 0.000 2.741 72 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.222 72 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.222 72 G C 0.503 175.409 174.900 0.011 0.000 1.364 72 G CA 0.598 45.699 45.100 0.001 0.000 0.866 72 G HN 0.582 nan 8.290 nan 0.000 0.555 73 D N 0.306 120.718 120.400 0.019 0.000 2.158 73 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 73 D C 2.539 178.858 176.300 0.032 0.000 0.995 73 D CA 2.501 56.523 54.000 0.036 0.000 0.846 73 D CB -0.874 39.964 40.800 0.062 0.000 0.941 73 D HN 0.834 nan 8.370 nan 0.000 0.456 74 G N 0.691 109.510 108.800 0.030 0.000 2.514 74 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 74 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 74 G C 1.495 176.415 174.900 0.034 0.000 1.198 74 G CA 0.962 46.080 45.100 0.029 0.000 0.780 74 G HN 0.349 nan 8.290 nan 0.000 0.565 75 N N -0.252 118.477 118.700 0.047 0.000 2.309 75 N HA -0.084 4.656 4.740 -0.000 0.000 0.182 75 N C 2.114 177.635 175.510 0.020 0.000 1.018 75 N CA 1.003 54.082 53.050 0.050 0.000 0.876 75 N CB -0.154 38.378 38.487 0.074 0.000 0.972 75 N HN 0.259 nan 8.380 nan 0.000 0.434 76 M N 1.278 120.884 119.600 0.011 0.000 2.149 76 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 76 M C 1.590 177.893 176.300 0.006 0.000 1.064 76 M CA 1.355 56.655 55.300 -0.000 0.000 1.102 76 M CB -0.293 32.307 32.600 -0.001 0.000 1.369 76 M HN 0.122 nan 8.290 nan 0.000 0.408 77 L N -1.021 120.210 121.223 0.014 0.000 1.989 77 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 77 L C 2.478 179.357 176.870 0.015 0.000 1.071 77 L CA 1.668 56.516 54.840 0.013 0.000 0.749 77 L CB -1.784 40.283 42.059 0.012 0.000 0.890 77 L HN 0.517 nan 8.230 nan 0.000 0.431 78 G N -0.601 108.208 108.800 0.015 0.000 2.421 78 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 78 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 78 G C 1.765 176.673 174.900 0.015 0.000 1.171 78 G CA 0.878 45.988 45.100 0.016 0.000 0.775 78 G HN 0.487 nan 8.290 nan 0.000 0.543 79 A N 1.228 124.052 122.820 0.008 0.000 1.908 79 A HA 0.209 4.529 4.320 -0.000 0.000 0.218 79 A C 2.830 180.418 177.584 0.008 0.000 1.181 79 A CA 2.388 54.425 52.037 0.000 0.000 0.627 79 A CB -0.846 18.144 19.000 -0.016 0.000 0.818 79 A HN 0.856 nan 8.150 nan 0.000 0.445 80 A N -0.382 122.444 122.820 0.009 0.000 1.933 80 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 80 A C 2.241 179.848 177.584 0.039 0.000 1.175 80 A CA 1.562 53.610 52.037 0.018 0.000 0.628 80 A CB -0.469 18.540 19.000 0.015 0.000 0.814 80 A HN 0.554 nan 8.150 nan 0.000 0.444 81 R N -1.134 119.391 120.500 0.043 0.000 2.115 81 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 81 R C 2.105 178.427 176.300 0.037 0.000 1.111 81 R CA 1.778 57.917 56.100 0.065 0.000 0.976 81 R CB -0.448 29.887 30.300 0.057 0.000 0.870 81 R HN 0.555 nan 8.270 nan 0.000 0.445 82 T N 1.115 115.684 114.554 0.025 0.000 2.852 82 T HA 0.045 4.395 4.350 -0.000 0.000 0.256 82 T C 1.837 176.573 174.700 0.059 0.000 1.038 82 T CA 0.620 62.736 62.100 0.027 0.000 1.141 82 T CB -0.019 68.886 68.868 0.062 0.000 0.869 82 T HN 0.092 nan 8.240 nan 0.000 0.439 83 L N 1.143 122.412 121.223 0.076 0.000 2.191 83 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 83 L C 2.968 179.869 176.870 0.052 0.000 1.103 83 L CA 0.807 55.715 54.840 0.114 0.000 0.769 83 L CB -0.662 41.419 42.059 0.037 0.000 0.908 83 L HN 0.246 nan 8.230 nan 0.000 0.438 84 A N 0.394 123.210 122.820 -0.007 0.000 1.978 84 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 84 A C 2.307 179.741 177.584 -0.251 0.000 1.170 84 A CA 1.318 53.347 52.037 -0.013 0.000 0.636 84 A CB -0.454 18.647 19.000 0.169 0.000 0.810 84 A HN 0.376 nan 8.150 nan 0.000 0.448 85 R N -2.099 118.049 120.500 -0.586 0.000 2.285 85 R HA -0.013 4.327 4.340 -0.000 0.000 0.213 85 R C -0.479 175.299 176.300 -0.870 0.000 1.068 85 R CA 0.561 56.032 56.100 -1.050 0.000 1.004 85 R CB -0.180 29.383 30.300 -1.227 0.000 0.873 85 R HN 0.620 nan 8.270 nan 0.000 0.467 86 Y N -1.234 118.942 120.300 -0.206 0.000 2.598 86 Y HA 0.143 4.693 4.550 -0.000 0.000 0.340 86 Y C 0.994 176.832 175.900 -0.103 0.000 1.038 86 Y CA -1.389 56.631 58.100 -0.133 0.000 1.100 86 Y CB 0.851 39.247 38.460 -0.107 0.000 1.281 86 Y HN -0.254 nan 8.280 nan 0.000 0.488 87 D N 0.638 121.107 120.400 0.115 0.000 2.351 87 D HA -0.114 4.526 4.640 -0.000 0.000 0.216 87 D C 0.461 176.798 176.300 0.060 0.000 0.968 87 D CA 0.609 54.646 54.000 0.062 0.000 0.899 87 D CB 0.196 41.037 40.800 0.068 0.000 0.907 87 D HN 0.462 nan 8.370 nan 0.000 0.514 88 I N 1.422 122.027 120.570 0.058 0.000 2.775 88 I HA -0.130 4.040 4.170 -0.000 0.000 0.290 88 I C 0.098 176.205 176.117 -0.018 0.000 1.203 88 I CA 0.007 61.312 61.300 0.009 0.000 1.433 88 I CB 0.386 38.370 38.000 -0.027 0.000 1.354 88 I HN -0.142 nan 8.210 nan 0.000 0.579 89 N N 4.924 123.587 118.700 -0.063 0.000 2.513 89 N HA 0.436 5.176 4.740 -0.000 0.000 0.274 89 N C -1.381 174.006 175.510 -0.206 0.000 1.189 89 N CA -0.506 52.464 53.050 -0.133 0.000 0.975 89 N CB 1.424 39.795 38.487 -0.193 0.000 1.157 89 N HN 0.267 nan 8.380 nan 0.000 0.465 90 V N 2.204 121.996 119.914 -0.203 0.000 2.686 90 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 90 V C -0.516 175.436 176.094 -0.237 0.000 1.065 90 V CA -0.693 61.489 62.300 -0.195 0.000 0.894 90 V CB 1.636 33.385 31.823 -0.123 0.000 1.004 90 V HN 0.557 nan 8.190 nan 0.000 0.424 91 I N 2.200 122.632 120.570 -0.230 0.000 2.769 91 I HA 0.908 5.078 4.170 -0.000 0.000 0.298 91 I C 0.021 176.042 176.117 -0.161 0.000 1.128 91 I CA -0.244 60.926 61.300 -0.217 0.000 1.031 91 I CB 2.357 40.215 38.000 -0.237 0.000 1.235 91 I HN 0.777 nan 8.210 nan 0.000 0.423 92 G N 6.555 115.278 108.800 -0.129 0.000 2.524 92 G HA2 0.687 4.647 3.960 -0.000 0.000 0.310 92 G HA3 0.687 4.647 3.960 -0.000 0.000 0.310 92 G C -1.413 173.434 174.900 -0.089 0.000 1.279 92 G CA -0.565 44.475 45.100 -0.099 0.000 0.974 92 G HN 0.512 nan 8.290 nan 0.000 0.484 93 I N 1.683 122.198 120.570 -0.092 0.000 2.339 93 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 93 I C -0.041 176.034 176.117 -0.069 0.000 0.994 93 I CA -0.970 60.276 61.300 -0.089 0.000 1.191 93 I CB 1.774 39.704 38.000 -0.117 0.000 1.343 93 I HN 0.673 nan 8.210 nan 0.000 0.458 94 N N 4.805 123.472 118.700 -0.055 0.000 2.381 94 N HA 0.162 4.902 4.740 -0.000 0.000 0.254 94 N C 0.694 176.182 175.510 -0.038 0.000 1.264 94 N CA -0.632 52.394 53.050 -0.041 0.000 0.942 94 N CB 0.712 39.175 38.487 -0.041 0.000 1.190 94 N HN 0.406 nan 8.380 nan 0.000 0.495 95 R N -1.314 119.171 120.500 -0.024 0.000 2.148 95 R HA 0.162 4.502 4.340 -0.000 0.000 0.223 95 R C 1.034 177.321 176.300 -0.022 0.000 1.088 95 R CA 1.569 57.660 56.100 -0.016 0.000 0.985 95 R CB -0.250 30.047 30.300 -0.005 0.000 0.880 95 R HN 0.906 nan 8.270 nan 0.000 0.451 96 G N -1.704 107.079 108.800 -0.029 0.000 4.178 96 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.188 96 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.188 96 G C -0.890 173.987 174.900 -0.038 0.000 0.968 96 G CA -0.093 44.989 45.100 -0.031 0.000 0.965 96 G HN 0.421 nan 8.290 nan 0.000 0.396 97 N N 0.227 118.902 118.700 -0.042 0.000 2.362 97 N HA 0.636 5.376 4.740 -0.000 0.000 0.299 97 N C -0.260 175.206 175.510 -0.073 0.000 1.170 97 N CA -0.876 52.140 53.050 -0.056 0.000 0.825 97 N CB 1.680 40.134 38.487 -0.055 0.000 1.299 97 N HN 0.121 nan 8.380 nan 0.000 0.502 98 L N 0.292 121.457 121.223 -0.096 0.000 2.628 98 L HA 0.142 4.482 4.340 -0.000 0.000 0.292 98 L C 0.954 177.719 176.870 -0.175 0.000 1.250 98 L CA 0.492 55.253 54.840 -0.131 0.000 0.892 98 L CB -0.150 41.805 42.059 -0.174 0.000 1.138 98 L HN 0.903 nan 8.230 nan 0.000 0.502 99 G N 2.058 110.767 108.800 -0.151 0.000 2.600 99 G HA2 0.433 4.393 3.960 -0.000 0.000 0.303 99 G HA3 0.433 4.393 3.960 -0.000 0.000 0.303 99 G C -0.088 174.710 174.900 -0.171 0.000 1.253 99 G CA -0.538 44.469 45.100 -0.154 0.000 0.974 99 G HN 0.490 nan 8.290 nan 0.000 0.483 100 F N -0.615 119.352 119.950 0.029 0.000 2.325 100 F HA 0.162 4.689 4.527 -0.000 0.000 0.299 100 F C 2.268 178.125 175.800 0.095 0.000 1.090 100 F CA 0.926 58.970 58.000 0.074 0.000 1.392 100 F CB 0.124 39.162 39.000 0.063 0.000 1.053 100 F HN 0.142 nan 8.300 nan 0.000 0.521 101 L N -0.921 120.425 121.223 0.204 0.000 2.664 101 L HA 0.163 4.503 4.340 -0.000 0.000 0.233 101 L C 0.200 177.093 176.870 0.039 0.000 1.113 101 L CA 0.155 55.062 54.840 0.112 0.000 0.896 101 L CB -0.001 42.105 42.059 0.077 0.000 1.163 101 L HN -0.029 nan 8.230 nan 0.000 0.497 102 T N -4.576 109.997 114.554 0.032 0.000 2.912 102 T HA 0.274 4.624 4.350 -0.000 0.000 0.326 102 T C 0.109 174.807 174.700 -0.003 0.000 1.080 102 T CA -0.736 61.359 62.100 -0.008 0.000 1.000 102 T CB 1.213 70.070 68.868 -0.019 0.000 1.008 102 T HN -0.118 nan 8.240 nan 0.000 0.473 103 D N 2.064 122.465 120.400 0.001 0.000 2.289 103 D HA 0.098 4.738 4.640 -0.000 0.000 0.207 103 D C 0.609 176.916 176.300 0.012 0.000 0.966 103 D CA 0.453 54.478 54.000 0.042 0.000 0.868 103 D CB 0.421 41.263 40.800 0.070 0.000 0.943 103 D HN 0.522 nan 8.370 nan 0.000 0.514 104 L N 1.492 122.698 121.223 -0.027 0.000 2.264 104 L HA 0.266 4.606 4.340 -0.000 0.000 0.289 104 L C 0.093 176.931 176.870 -0.054 0.000 1.044 104 L CA -0.819 53.994 54.840 -0.045 0.000 0.807 104 L CB 1.432 43.447 42.059 -0.075 0.000 1.192 104 L HN -0.272 nan 8.230 nan 0.000 0.425 105 D N 5.202 125.572 120.400 -0.050 0.000 2.390 105 D HA 0.101 4.741 4.640 -0.000 0.000 0.249 105 D C -1.322 174.937 176.300 -0.069 0.000 1.144 105 D CA -1.225 52.742 54.000 -0.054 0.000 0.880 105 D CB 1.290 42.063 40.800 -0.045 0.000 1.182 105 D HN 0.275 nan 8.370 nan 0.000 0.451 106 P HA -0.116 nan 4.420 nan 0.000 0.222 106 P C 0.204 177.458 177.300 -0.078 0.000 1.147 106 P CA 0.847 63.900 63.100 -0.078 0.000 0.790 106 P CB 0.357 32.019 31.700 -0.063 0.000 0.780 107 D N -0.654 119.708 120.400 -0.064 0.000 2.323 107 D HA -0.007 4.633 4.640 -0.000 0.000 0.209 107 D C 0.886 177.143 176.300 -0.072 0.000 0.973 107 D CA 0.729 54.693 54.000 -0.059 0.000 0.874 107 D CB -0.144 40.631 40.800 -0.042 0.000 0.930 107 D HN 0.231 nan 8.370 nan 0.000 0.521 108 N N -0.355 118.297 118.700 -0.080 0.000 2.240 108 N HA 0.176 4.916 4.740 -0.000 0.000 0.240 108 N C 1.067 176.506 175.510 -0.118 0.000 1.277 108 N CA -0.006 52.992 53.050 -0.087 0.000 0.873 108 N CB 1.078 39.531 38.487 -0.057 0.000 1.222 108 N HN -0.037 nan 8.380 nan 0.000 0.507 109 A N 1.144 123.876 122.820 -0.147 0.000 1.898 109 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 109 A C 2.118 179.534 177.584 -0.280 0.000 1.181 109 A CA 0.880 52.809 52.037 -0.179 0.000 0.620 109 A CB -0.470 18.425 19.000 -0.174 0.000 0.819 109 A HN 0.197 nan 8.150 nan 0.000 0.442 110 L N -1.018 119.963 121.223 -0.403 0.000 2.141 110 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 110 L C 2.831 179.369 176.870 -0.554 0.000 1.094 110 L CA 1.677 56.058 54.840 -0.764 0.000 0.763 110 L CB -0.564 40.925 42.059 -0.950 0.000 0.908 110 L HN 0.571 nan 8.230 nan 0.000 0.437 111 Q N -0.002 119.634 119.800 -0.273 0.000 2.049 111 Q HA -0.232 4.108 4.340 -0.000 0.000 0.198 111 Q C 2.296 178.262 176.000 -0.057 0.000 0.971 111 Q CA 1.434 57.170 55.803 -0.112 0.000 0.833 111 Q CB 0.102 28.800 28.738 -0.066 0.000 0.896 111 Q HN 0.457 nan 8.270 nan 0.000 0.434 112 Q N -0.279 119.478 119.800 -0.072 0.000 2.123 112 Q HA -0.112 4.228 4.340 -0.000 0.000 0.199 112 Q C 2.009 178.004 176.000 -0.008 0.000 0.966 112 Q CA 0.703 56.494 55.803 -0.020 0.000 0.845 112 Q CB 0.109 28.834 28.738 -0.022 0.000 0.907 112 Q HN 0.299 nan 8.270 nan 0.000 0.439 113 L N -0.109 121.066 121.223 -0.079 0.000 2.083 113 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 113 L C 2.294 179.219 176.870 0.093 0.000 1.083 113 L CA 1.783 56.592 54.840 -0.052 0.000 0.752 113 L CB -0.743 41.216 42.059 -0.167 0.000 0.899 113 L HN 0.119 nan 8.230 nan 0.000 0.433 114 S N -0.810 114.967 115.700 0.129 0.000 2.374 114 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 114 S C 1.770 176.520 174.600 0.250 0.000 1.037 114 S CA 1.808 60.217 58.200 0.349 0.000 1.024 114 S CB -0.412 63.004 63.200 0.359 0.000 0.861 114 S HN 0.569 nan 8.310 nan 0.000 0.456 115 D N 0.463 120.965 120.400 0.170 0.000 2.117 115 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 115 D C 2.132 178.559 176.300 0.210 0.000 0.982 115 D CA 1.121 55.218 54.000 0.162 0.000 0.828 115 D CB -0.602 40.270 40.800 0.120 0.000 0.967 115 D HN 0.313 nan 8.370 nan 0.000 0.464 116 V N 1.184 121.227 119.914 0.215 0.000 2.261 116 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 116 V C 2.641 178.982 176.094 0.411 0.000 1.047 116 V CA 1.211 63.691 62.300 0.301 0.000 1.015 116 V CB -0.500 31.410 31.823 0.145 0.000 0.642 116 V HN 0.194 nan 8.190 nan 0.000 0.446 117 L N -0.412 121.007 121.223 0.326 0.000 2.265 117 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 117 L C 2.327 179.413 176.870 0.359 0.000 1.117 117 L CA 1.374 56.454 54.840 0.401 0.000 0.782 117 L CB -0.524 41.695 42.059 0.267 0.000 0.914 117 L HN 0.402 nan 8.230 nan 0.000 0.441 118 E N -0.438 119.934 120.200 0.285 0.000 2.481 118 E HA 0.008 4.358 4.350 -0.000 0.000 0.195 118 E C 1.401 178.093 176.600 0.153 0.000 1.047 118 E CA 0.502 57.020 56.400 0.197 0.000 0.867 118 E CB 0.231 30.029 29.700 0.162 0.000 0.858 118 E HN 0.538 nan 8.360 nan 0.000 0.513 119 G N 2.216 111.153 108.800 0.229 0.000 2.184 119 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.206 119 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.206 119 G C 0.202 175.095 174.900 -0.012 0.000 0.995 119 G CA -0.131 45.057 45.100 0.146 0.000 0.651 119 G HN 0.282 nan 8.290 nan 0.000 0.511 120 R N -0.172 120.391 120.500 0.106 0.000 2.408 120 R HA 0.625 4.965 4.340 -0.000 0.000 0.308 120 R C -0.139 176.257 176.300 0.160 0.000 1.210 120 R CA -0.521 55.603 56.100 0.040 0.000 1.115 120 R CB -0.188 30.149 30.300 0.062 0.000 1.127 120 R HN 0.760 nan 8.270 nan 0.000 0.523 121 Y N -0.538 119.825 120.300 0.105 0.000 2.625 121 Y HA 0.631 5.181 4.550 -0.000 0.000 0.338 121 Y C -1.160 174.812 175.900 0.119 0.000 1.123 121 Y CA -2.006 56.165 58.100 0.120 0.000 1.046 121 Y CB 1.205 39.746 38.460 0.136 0.000 1.299 121 Y HN 0.179 nan 8.280 nan 0.000 0.464 122 I N 2.248 123.034 120.570 0.359 0.000 2.339 122 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 122 I C -0.430 175.907 176.117 0.366 0.000 0.994 122 I CA -0.735 60.741 61.300 0.293 0.000 1.191 122 I CB 1.792 39.964 38.000 0.286 0.000 1.343 122 I HN 0.570 nan 8.210 nan 0.000 0.458 123 S N 5.305 121.200 115.700 0.325 0.000 2.545 123 S HA 0.392 4.862 4.470 -0.000 0.000 0.275 123 S C -0.289 174.416 174.600 0.176 0.000 1.299 123 S CA -0.511 57.841 58.200 0.254 0.000 1.048 123 S CB 1.029 64.392 63.200 0.272 0.000 0.938 123 S HN 0.700 nan 8.310 nan 0.000 0.496 124 E N 1.888 122.158 120.200 0.118 0.000 2.366 124 E HA 0.377 4.727 4.350 -0.000 0.000 0.278 124 E C -1.607 175.030 176.600 0.063 0.000 0.923 124 E CA -0.959 55.507 56.400 0.111 0.000 0.761 124 E CB 1.058 30.886 29.700 0.213 0.000 1.231 124 E HN 0.570 nan 8.360 nan 0.000 0.443 125 K N 3.415 123.833 120.400 0.030 0.000 2.270 125 K HA 0.612 4.931 4.320 -0.000 0.000 0.255 125 K C -0.662 175.956 176.600 0.031 0.000 0.936 125 K CA -1.184 55.109 56.287 0.011 0.000 0.809 125 K CB 1.861 34.211 32.500 -0.251 0.000 1.131 125 K HN 0.271 nan 8.250 nan 0.000 0.427 126 R N 2.732 123.279 120.500 0.078 0.000 2.393 126 R HA 0.307 4.647 4.340 -0.000 0.000 0.315 126 R C -0.409 175.946 176.300 0.092 0.000 0.952 126 R CA -0.769 55.343 56.100 0.020 0.000 0.842 126 R CB 0.558 30.840 30.300 -0.030 0.000 1.163 126 R HN 0.737 nan 8.270 nan 0.000 0.450 127 F N 1.498 121.468 119.950 0.034 0.000 2.370 127 F HA 0.628 5.155 4.527 -0.000 0.000 0.324 127 F C -0.705 175.099 175.800 0.007 0.000 1.116 127 F CA -1.003 57.016 58.000 0.032 0.000 1.123 127 F CB 0.525 39.523 39.000 -0.004 0.000 1.238 127 F HN 0.210 nan 8.300 nan 0.000 0.536 128 L N 2.268 123.628 121.223 0.227 0.000 2.303 128 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 128 L C -0.591 176.393 176.870 0.189 0.000 1.011 128 L CA -0.753 54.137 54.840 0.084 0.000 0.818 128 L CB 1.777 43.855 42.059 0.032 0.000 1.326 128 L HN 0.667 nan 8.230 nan 0.000 0.435 129 L N 0.999 122.280 121.223 0.097 0.000 2.322 129 L HA 0.519 4.859 4.340 -0.000 0.000 0.279 129 L C -0.201 176.680 176.870 0.017 0.000 1.036 129 L CA -0.539 54.353 54.840 0.087 0.000 0.807 129 L CB 1.564 43.674 42.059 0.085 0.000 1.226 129 L HN 0.673 nan 8.230 nan 0.000 0.433 130 E N 2.402 122.597 120.200 -0.007 0.000 2.171 130 E HA 0.737 5.087 4.350 -0.000 0.000 0.271 130 E C -1.291 175.309 176.600 0.001 0.000 0.916 130 E CA -0.934 55.458 56.400 -0.012 0.000 0.774 130 E CB 2.119 31.795 29.700 -0.040 0.000 1.128 130 E HN 0.563 nan 8.360 nan 0.000 0.403 131 A N 4.142 126.966 122.820 0.008 0.000 2.331 131 A HA 0.408 4.728 4.320 -0.000 0.000 0.320 131 A C -0.853 176.735 177.584 0.007 0.000 1.138 131 A CA -0.849 51.193 52.037 0.009 0.000 0.790 131 A CB 1.104 20.110 19.000 0.011 0.000 1.206 131 A HN 0.735 nan 8.150 nan 0.000 0.470 132 Q N 1.551 121.355 119.800 0.007 0.000 2.356 132 Q HA 0.675 5.015 4.340 -0.000 0.000 0.270 132 Q C -1.441 174.567 176.000 0.013 0.000 1.058 132 Q CA -0.928 54.879 55.803 0.007 0.000 0.802 132 Q CB 1.927 30.667 28.738 0.003 0.000 1.303 132 Q HN 0.321 nan 8.270 nan 0.000 0.444 133 V N 2.003 121.925 119.914 0.013 0.000 2.461 133 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 133 V C -0.284 175.820 176.094 0.017 0.000 1.047 133 V CA -0.339 61.974 62.300 0.022 0.000 0.955 133 V CB 0.818 32.648 31.823 0.010 0.000 0.988 133 V HN 0.902 nan 8.190 nan 0.000 0.471 134 C N 4.214 123.528 119.300 0.023 0.000 2.561 134 C HA 0.664 5.124 4.460 -0.000 0.000 0.319 134 C C -0.054 174.943 174.990 0.013 0.000 1.198 134 C CA -0.770 58.254 59.018 0.010 0.000 1.665 134 C CB 1.414 29.152 27.740 -0.003 0.000 2.258 134 C HN 0.873 nan 8.230 nan 0.000 0.493 135 Q N 1.378 121.181 119.800 0.005 0.000 2.401 135 Q HA 0.459 4.799 4.340 -0.000 0.000 0.260 135 Q C 0.043 176.040 176.000 -0.005 0.000 1.034 135 Q CA 0.213 56.018 55.803 0.004 0.000 0.737 135 Q CB 0.609 29.351 28.738 0.005 0.000 1.227 135 Q HN 0.671 nan 8.270 nan 0.000 0.488 136 Q N 2.719 122.511 119.800 -0.013 0.000 2.342 136 Q HA -0.235 4.104 4.340 -0.000 0.000 0.196 136 Q C -0.643 175.344 176.000 -0.022 0.000 0.629 136 Q CA 1.681 57.473 55.803 -0.019 0.000 1.365 136 Q CB -1.037 27.693 28.738 -0.012 0.000 1.406 136 Q HN 0.936 nan 8.270 nan 0.000 0.840 137 D N -2.368 118.019 120.400 -0.022 0.000 2.844 137 D HA -0.095 4.545 4.640 -0.000 0.000 0.194 137 D C -0.850 175.442 176.300 -0.013 0.000 0.922 137 D CA 0.988 54.977 54.000 -0.020 0.000 0.981 137 D CB -0.593 40.195 40.800 -0.021 0.000 1.033 137 D HN 0.527 nan 8.370 nan 0.000 0.461 138 R N 1.026 121.520 120.500 -0.009 0.000 2.387 138 R HA 0.364 4.704 4.340 -0.000 0.000 0.314 138 R C 0.249 176.547 176.300 -0.004 0.000 0.958 138 R CA -0.516 55.580 56.100 -0.006 0.000 0.846 138 R CB 1.920 32.218 30.300 -0.004 0.000 1.147 138 R HN 0.053 nan 8.270 nan 0.000 0.447 139 Q N 3.162 122.960 119.800 -0.003 0.000 2.286 139 Q HA 0.022 4.362 4.340 -0.000 0.000 0.267 139 Q C 0.013 176.013 176.000 0.000 0.000 1.028 139 Q CA 0.089 55.892 55.803 -0.001 0.000 0.901 139 Q CB 0.788 29.526 28.738 0.000 0.000 1.183 139 Q HN 0.383 nan 8.270 nan 0.000 0.392 140 K N 3.284 123.685 120.400 0.002 0.000 2.335 140 K HA 0.238 4.558 4.320 -0.000 0.000 0.195 140 K C 0.169 176.769 176.600 -0.001 0.000 1.058 140 K CA 0.584 56.872 56.287 0.000 0.000 0.988 140 K CB 0.701 33.202 32.500 0.001 0.000 0.880 140 K HN 0.551 nan 8.250 nan 0.000 0.513 141 R N -0.730 119.770 120.500 0.000 0.000 2.664 141 R HA 0.509 4.849 4.340 -0.000 0.000 0.266 141 R C -1.544 174.757 176.300 0.003 0.000 1.046 141 R CA -0.527 55.572 56.100 -0.000 0.000 0.885 141 R CB 2.187 32.484 30.300 -0.006 0.000 1.254 141 R HN 0.004 nan 8.270 nan 0.000 0.465 142 I N 0.242 120.815 120.570 0.005 0.000 2.775 142 I HA 0.586 4.756 4.170 -0.000 0.000 0.295 142 I C -1.643 174.483 176.117 0.014 0.000 1.287 142 I CA -0.093 61.213 61.300 0.010 0.000 1.029 142 I CB 2.249 40.257 38.000 0.013 0.000 1.282 142 I HN 0.583 nan 8.210 nan 0.000 0.426 143 S N 3.411 119.121 115.700 0.017 0.000 2.550 143 S HA 0.756 5.226 4.470 -0.000 0.000 0.270 143 S C -0.894 173.724 174.600 0.029 0.000 1.145 143 S CA -0.120 58.094 58.200 0.023 0.000 0.852 143 S CB 1.785 64.993 63.200 0.014 0.000 1.119 143 S HN 0.817 nan 8.310 nan 0.000 0.465 144 T N 0.309 114.889 114.554 0.043 0.000 2.942 144 T HA 0.922 5.272 4.350 -0.000 0.000 0.289 144 T C -0.471 174.252 174.700 0.039 0.000 1.044 144 T CA -0.646 61.482 62.100 0.047 0.000 1.023 144 T CB 1.564 70.486 68.868 0.089 0.000 1.123 144 T HN 1.223 nan 8.240 nan 0.000 0.512 145 A N 1.059 123.898 122.820 0.032 0.000 2.459 145 A HA 0.701 5.021 4.320 -0.000 0.000 0.296 145 A C 0.370 177.958 177.584 0.007 0.000 1.039 145 A CA -0.752 51.297 52.037 0.021 0.000 0.698 145 A CB 1.320 20.330 19.000 0.017 0.000 1.261 145 A HN 0.895 nan 8.150 nan 0.000 0.405 146 I N 1.966 122.535 120.570 -0.002 0.000 2.584 146 I HA -0.006 4.164 4.170 -0.000 0.000 0.255 146 I C 1.382 177.455 176.117 -0.073 0.000 1.145 146 I CA 1.631 62.909 61.300 -0.037 0.000 1.462 146 I CB -0.174 37.817 38.000 -0.016 0.000 1.102 146 I HN 0.795 nan 8.210 nan 0.000 0.433 147 N N -0.393 118.283 118.700 -0.040 0.000 2.418 147 N HA 0.052 4.792 4.740 -0.000 0.000 0.199 147 N C -0.166 175.331 175.510 -0.021 0.000 1.044 147 N CA 0.413 53.440 53.050 -0.039 0.000 0.943 147 N CB 0.384 38.865 38.487 -0.009 0.000 1.154 147 N HN 0.247 nan 8.380 nan 0.000 0.467 148 E N 0.629 120.835 120.200 0.010 0.000 2.407 148 E HA 0.246 4.596 4.350 -0.000 0.000 0.279 148 E C -1.697 174.928 176.600 0.042 0.000 1.012 148 E CA -0.581 55.841 56.400 0.037 0.000 0.800 148 E CB 1.745 31.494 29.700 0.081 0.000 1.276 148 E HN -0.192 nan 8.360 nan 0.000 0.452 149 V N 1.212 121.155 119.914 0.049 0.000 2.435 149 V HA 0.427 4.547 4.120 -0.000 0.000 0.290 149 V C -0.390 175.743 176.094 0.065 0.000 1.030 149 V CA -0.768 61.559 62.300 0.045 0.000 0.881 149 V CB 1.567 33.409 31.823 0.032 0.000 0.983 149 V HN 0.538 nan 8.190 nan 0.000 0.445 150 V N 6.074 126.038 119.914 0.082 0.000 2.409 150 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 150 V C -0.346 175.807 176.094 0.099 0.000 1.020 150 V CA -0.632 61.748 62.300 0.133 0.000 0.848 150 V CB 1.649 33.599 31.823 0.213 0.000 0.990 150 V HN 0.703 nan 8.190 nan 0.000 0.430 151 L N 6.671 127.901 121.223 0.011 0.000 2.290 151 L HA 0.759 5.099 4.340 -0.000 0.000 0.284 151 L C -0.344 176.505 176.870 -0.035 0.000 1.078 151 L CA 0.693 55.468 54.840 -0.109 0.000 0.815 151 L CB 0.342 42.283 42.059 -0.196 0.000 1.162 151 L HN 0.946 nan 8.230 nan 0.000 0.435 152 H N 3.078 122.085 119.070 -0.105 0.000 3.042 152 H HA 0.706 5.262 4.556 -0.000 0.000 0.346 152 H C -3.088 172.167 175.328 -0.122 0.000 1.294 152 H CA -1.860 54.131 56.048 -0.095 0.000 1.141 152 H CB 0.931 30.656 29.762 -0.062 0.000 1.872 152 H HN 0.334 nan 8.280 nan 0.000 0.541 153 P HA 0.117 nan 4.420 nan 0.000 0.286 153 P C 0.893 178.223 177.300 0.050 0.000 1.293 153 P CA 0.071 63.108 63.100 -0.106 0.000 0.770 153 P CB 0.635 32.102 31.700 -0.389 0.000 1.206 154 G N -0.577 108.256 108.800 0.055 0.000 2.484 154 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.218 154 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.218 154 G C 0.579 175.539 174.900 0.099 0.000 1.130 154 G CA 0.642 45.796 45.100 0.090 0.000 0.784 154 G HN 0.409 nan 8.290 nan 0.000 0.543 159 M N 2.415 122.153 119.600 0.230 0.000 2.217 159 M HA 0.362 4.842 4.480 -0.000 0.000 0.354 159 M C 0.018 176.450 176.300 0.220 0.000 1.225 159 M CA -0.372 55.032 55.300 0.175 0.000 1.137 159 M CB 0.173 32.851 32.600 0.129 0.000 1.576 159 M HN 0.482 nan 8.290 nan 0.000 0.461 160 I N 0.637 121.322 120.570 0.190 0.000 2.693 160 I HA 0.599 4.769 4.170 -0.000 0.000 0.303 160 I C -1.193 175.103 176.117 0.298 0.000 1.025 160 I CA -0.808 60.643 61.300 0.250 0.000 1.086 160 I CB 2.116 40.250 38.000 0.224 0.000 1.268 160 I HN 0.590 nan 8.210 nan 0.000 0.440 161 E N 4.133 124.513 120.200 0.300 0.000 2.183 161 E HA 0.638 4.988 4.350 -0.000 0.000 0.271 161 E C -1.602 175.233 176.600 0.393 0.000 0.919 161 E CA -0.592 55.928 56.400 0.200 0.000 0.781 161 E CB 2.369 32.149 29.700 0.133 0.000 1.140 161 E HN 0.581 nan 8.360 nan 0.000 0.402 162 F N -1.157 118.903 119.950 0.182 0.000 2.668 162 F HA 0.509 5.036 4.527 0.000 0.000 0.309 162 F C -0.801 175.017 175.800 0.030 0.000 1.117 162 F CA -1.165 56.907 58.000 0.120 0.000 0.951 162 F CB 1.171 40.275 39.000 0.174 0.000 1.323 162 F HN 0.157 nan 8.300 nan 0.000 0.451 163 E N 1.397 121.674 120.200 0.129 0.000 2.179 163 E HA 0.621 4.971 4.350 -0.000 0.000 0.275 163 E C -1.394 175.208 176.600 0.004 0.000 0.945 163 E CA -1.240 55.211 56.400 0.084 0.000 0.792 163 E CB 2.875 32.739 29.700 0.274 0.000 1.125 163 E HN 0.493 nan 8.360 nan 0.000 0.397 164 V N 3.670 123.358 119.914 -0.375 0.000 2.417 164 V HA 0.270 4.390 4.120 -0.000 0.000 0.291 164 V C -1.118 174.625 176.094 -0.585 0.000 1.024 164 V CA -0.717 61.300 62.300 -0.472 0.000 0.861 164 V CB 0.307 31.561 31.823 -0.947 0.000 0.985 164 V HN 0.564 nan 8.190 nan 0.000 0.436 165 Y N 4.603 124.752 120.300 -0.252 0.000 2.352 165 Y HA 0.618 5.168 4.550 -0.000 0.000 0.339 165 Y C 0.072 175.890 175.900 -0.136 0.000 0.992 165 Y CA -1.051 56.951 58.100 -0.162 0.000 1.100 165 Y CB 1.663 40.086 38.460 -0.062 0.000 1.192 165 Y HN 0.357 nan 8.280 nan 0.000 0.458 166 I N 3.715 124.281 120.570 -0.007 0.000 2.406 166 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 166 I C -0.318 175.816 176.117 0.029 0.000 0.999 166 I CA -0.852 60.447 61.300 -0.001 0.000 1.124 166 I CB 1.478 39.465 38.000 -0.022 0.000 1.289 166 I HN 0.732 nan 8.210 nan 0.000 0.441 167 D N 5.829 126.244 120.400 0.026 0.000 2.708 167 D HA -0.191 4.449 4.640 -0.000 0.000 0.236 167 D C 0.572 176.900 176.300 0.047 0.000 1.146 167 D CA 0.871 54.885 54.000 0.024 0.000 0.662 167 D CB -0.403 40.404 40.800 0.013 0.000 1.059 167 D HN 0.682 nan 8.370 nan 0.000 0.428 168 E N -3.270 116.974 120.200 0.073 0.000 3.673 168 E HA -0.214 4.136 4.350 -0.000 0.000 0.309 168 E C 0.007 176.728 176.600 0.201 0.000 0.819 168 E CA 1.392 57.850 56.400 0.096 0.000 1.111 168 E CB -2.006 27.713 29.700 0.032 0.000 1.561 168 E HN 0.472 nan 8.360 nan 0.000 0.450 169 T N 0.918 115.590 114.554 0.198 0.000 2.797 169 T HA 0.465 4.815 4.350 -0.000 0.000 0.279 169 T C -0.127 174.640 174.700 0.112 0.000 0.991 169 T CA -0.643 61.571 62.100 0.190 0.000 0.979 169 T CB 0.774 69.695 68.868 0.088 0.000 0.943 169 T HN 0.134 nan 8.240 nan 0.000 0.444 170 F N 3.146 123.036 119.950 -0.101 0.000 2.608 170 F HA 0.379 4.906 4.527 -0.000 0.000 0.380 170 F C 0.880 176.491 175.800 -0.315 0.000 1.083 170 F CA -0.109 57.544 58.000 -0.579 0.000 1.266 170 F CB 0.349 39.054 39.000 -0.493 0.000 1.076 170 F HN 0.660 nan 8.300 nan 0.000 0.574 171 A N 6.253 128.298 122.820 -1.292 0.000 2.011 171 A HA 0.449 4.769 4.320 -0.000 0.000 0.204 171 A C -0.392 176.645 177.584 -0.912 0.000 1.520 171 A CA 0.804 52.369 52.037 -0.787 0.000 0.819 171 A CB -0.171 18.581 19.000 -0.415 0.000 1.087 171 A HN 0.966 nan 8.150 nan 0.000 0.526 172 F N -2.064 117.111 119.950 -1.292 0.000 2.770 172 F HA 0.622 5.149 4.527 -0.000 0.000 0.313 172 F C -0.528 175.027 175.800 -0.408 0.000 1.154 172 F CA -0.669 56.900 58.000 -0.718 0.000 0.923 172 F CB 0.575 39.389 39.000 -0.310 0.000 1.301 172 F HN 0.175 nan 8.300 nan 0.000 0.449 173 S N 0.582 116.368 115.700 0.143 0.000 2.739 173 S HA 0.844 5.313 4.470 -0.000 0.000 0.306 173 S C -1.193 173.416 174.600 0.015 0.000 1.115 173 S CA -0.620 57.602 58.200 0.038 0.000 0.985 173 S CB 2.222 65.497 63.200 0.124 0.000 1.133 173 S HN 1.058 nan 8.310 nan 0.000 0.541 174 Q N -0.391 119.216 119.800 -0.321 0.000 2.386 174 Q HA 0.419 4.759 4.340 -0.000 0.000 0.274 174 Q C -1.884 173.849 176.000 -0.444 0.000 1.011 174 Q CA -0.461 55.117 55.803 -0.375 0.000 0.867 174 Q CB 1.743 30.195 28.738 -0.476 0.000 1.409 174 Q HN 0.800 nan 8.270 nan 0.000 0.395 175 R N 1.545 121.962 120.500 -0.137 0.000 2.343 175 R HA 0.724 5.064 4.340 -0.000 0.000 0.320 175 R C -0.946 175.414 176.300 0.100 0.000 0.956 175 R CA -0.236 55.852 56.100 -0.020 0.000 0.836 175 R CB 1.795 32.092 30.300 -0.006 0.000 1.151 175 R HN 0.815 nan 8.270 nan 0.000 0.450 176 S N 0.184 115.998 115.700 0.189 0.000 2.683 176 S HA 0.171 4.641 4.470 -0.000 0.000 0.269 176 S C -0.469 174.285 174.600 0.257 0.000 1.165 176 S CA -0.873 57.481 58.200 0.258 0.000 0.840 176 S CB 1.094 64.474 63.200 0.300 0.000 1.169 176 S HN 0.410 nan 8.310 nan 0.000 0.490 177 D N 0.402 120.939 120.400 0.228 0.000 2.347 177 D HA 0.487 5.127 4.640 -0.000 0.000 0.213 177 D C 0.888 177.254 176.300 0.111 0.000 0.985 177 D CA 1.871 55.958 54.000 0.145 0.000 0.879 177 D CB 0.289 41.161 40.800 0.120 0.000 0.919 177 D HN 0.982 nan 8.370 nan 0.000 0.526 178 G N -0.798 108.105 108.800 0.171 0.000 2.356 178 G HA2 0.315 4.275 3.960 -0.000 0.000 0.288 178 G HA3 0.315 4.275 3.960 -0.000 0.000 0.288 178 G C -2.258 172.699 174.900 0.095 0.000 1.302 178 G CA -0.928 44.234 45.100 0.104 0.000 0.887 178 G HN 0.093 nan 8.290 nan 0.000 0.521 179 L N -0.259 120.949 121.223 -0.025 0.000 2.455 179 L HA 0.845 5.185 4.340 -0.000 0.000 0.264 179 L C -1.059 175.823 176.870 0.019 0.000 0.968 179 L CA -0.691 54.148 54.840 -0.001 0.000 0.827 179 L CB 1.854 43.834 42.059 -0.132 0.000 1.317 179 L HN 0.583 nan 8.230 nan 0.000 0.407 180 I N 5.621 126.214 120.570 0.038 0.000 2.339 180 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 180 I C -0.874 175.273 176.117 0.050 0.000 0.994 180 I CA -0.318 61.013 61.300 0.052 0.000 1.191 180 I CB 1.504 39.508 38.000 0.006 0.000 1.343 180 I HN 0.409 nan 8.210 nan 0.000 0.458 181 I N 5.641 126.244 120.570 0.055 0.000 2.382 181 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 181 I C 0.035 176.184 176.117 0.053 0.000 1.002 181 I CA 0.106 61.439 61.300 0.055 0.000 1.135 181 I CB 1.689 39.719 38.000 0.049 0.000 1.288 181 I HN 0.430 nan 8.210 nan 0.000 0.448 182 S N 3.602 119.330 115.700 0.047 0.000 2.536 182 S HA 0.748 5.218 4.470 -0.000 0.000 0.298 182 S C 0.017 174.622 174.600 0.009 0.000 1.083 182 S CA -0.528 57.685 58.200 0.022 0.000 0.995 182 S CB 1.044 64.249 63.200 0.009 0.000 1.058 182 S HN 0.716 nan 8.310 nan 0.000 0.488 183 T N 2.146 116.659 114.554 -0.068 0.000 2.816 183 T HA 0.422 4.772 4.350 -0.000 0.000 0.282 183 T C -2.025 172.561 174.700 -0.190 0.000 0.993 183 T CA -1.359 60.612 62.100 -0.215 0.000 0.994 183 T CB 0.252 68.831 68.868 -0.481 0.000 1.025 183 T HN 0.346 nan 8.240 nan 0.000 0.529 184 P HA -0.070 nan 4.420 nan 0.000 0.216 184 P C 1.609 178.784 177.300 -0.207 0.000 1.150 184 P CA 1.186 64.180 63.100 -0.178 0.000 0.843 184 P CB -0.287 31.311 31.700 -0.169 0.000 0.787 185 T N -1.204 113.201 114.554 -0.247 0.000 2.746 185 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 185 T C 1.948 176.552 174.700 -0.161 0.000 1.039 185 T CA 1.811 63.798 62.100 -0.189 0.000 1.142 185 T CB -1.203 67.565 68.868 -0.167 0.000 0.866 185 T HN 0.211 nan 8.240 nan 0.000 0.444 186 G N 1.060 109.777 108.800 -0.138 0.000 2.744 186 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.211 186 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.211 186 G C 1.753 176.604 174.900 -0.082 0.000 1.143 186 G CA 0.871 45.922 45.100 -0.082 0.000 0.788 186 G HN 0.605 nan 8.290 nan 0.000 0.534 187 S N 0.838 116.469 115.700 -0.114 0.000 2.419 187 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 187 S C 2.108 176.639 174.600 -0.116 0.000 1.016 187 S CA 1.843 59.989 58.200 -0.090 0.000 0.974 187 S CB -0.648 62.507 63.200 -0.075 0.000 0.786 187 S HN 0.383 nan 8.310 nan 0.000 0.492 188 T N -1.661 112.758 114.554 -0.225 0.000 3.144 188 T HA 0.719 5.069 4.350 -0.000 0.000 0.249 188 T C 0.821 175.454 174.700 -0.112 0.000 1.089 188 T CA 0.119 62.051 62.100 -0.280 0.000 0.989 188 T CB 0.175 68.539 68.868 -0.841 0.000 0.992 188 T HN 0.562 nan 8.240 nan 0.000 0.540 189 A N 0.712 123.503 122.820 -0.048 0.000 3.658 189 A HA 0.578 4.898 4.320 -0.000 0.000 0.188 189 A C 1.288 178.934 177.584 0.104 0.000 1.601 189 A CA -0.405 51.659 52.037 0.046 0.000 1.765 189 A CB -1.052 17.978 19.000 0.049 0.000 1.546 189 A HN 0.135 nan 8.150 nan 0.000 0.555 190 Y N 1.048 121.337 120.300 -0.019 0.000 2.102 190 Y HA -0.213 4.337 4.550 -0.000 0.000 0.280 190 Y C 2.955 178.843 175.900 -0.021 0.000 1.178 190 Y CA 1.966 60.053 58.100 -0.022 0.000 1.146 190 Y CB -0.704 37.738 38.460 -0.030 0.000 0.968 190 Y HN 0.408 nan 8.280 nan 0.000 0.504 191 S N -0.516 115.167 115.700 -0.028 0.000 2.374 191 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 191 S C 2.092 176.634 174.600 -0.097 0.000 1.037 191 S CA 1.567 59.704 58.200 -0.105 0.000 1.024 191 S CB -0.761 62.418 63.200 -0.034 0.000 0.861 191 S HN 0.442 nan 8.310 nan 0.000 0.456 192 L N 1.430 122.627 121.223 -0.044 0.000 2.046 192 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 192 L C 2.455 179.316 176.870 -0.016 0.000 1.077 192 L CA 2.000 56.832 54.840 -0.014 0.000 0.747 192 L CB -0.985 41.078 42.059 0.007 0.000 0.896 192 L HN 0.233 nan 8.230 nan 0.000 0.432 193 S N -0.409 115.274 115.700 -0.028 0.000 2.399 193 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 193 S C 1.755 176.299 174.600 -0.094 0.000 1.022 193 S CA 1.001 59.185 58.200 -0.026 0.000 0.983 193 S CB -0.451 62.760 63.200 0.019 0.000 0.803 193 S HN 0.585 nan 8.310 nan 0.000 0.480 194 A N 0.089 122.783 122.820 -0.210 0.000 2.302 194 A HA 0.535 4.854 4.320 -0.000 0.000 0.219 194 A C 1.503 179.030 177.584 -0.096 0.000 1.243 194 A CA 0.599 52.499 52.037 -0.229 0.000 0.856 194 A CB -0.699 18.045 19.000 -0.427 0.000 0.893 194 A HN 0.793 nan 8.150 nan 0.000 0.491 195 G N -1.780 106.994 108.800 -0.043 0.000 2.157 195 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.239 195 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.239 195 G C 0.725 175.625 174.900 -0.001 0.000 0.982 195 G CA 0.206 45.305 45.100 -0.003 0.000 0.650 195 G HN 1.345 nan 8.290 nan 0.000 0.527 196 G N 0.264 109.054 108.800 -0.016 0.000 2.599 196 G HA2 0.641 4.601 3.960 -0.000 0.000 0.264 196 G HA3 0.641 4.601 3.960 -0.000 0.000 0.264 196 G C -1.405 173.510 174.900 0.024 0.000 1.200 196 G CA -0.241 44.858 45.100 -0.002 0.000 0.896 196 G HN 0.332 nan 8.290 nan 0.000 0.536 197 P HA 0.352 nan 4.420 nan 0.000 0.278 197 P C -0.452 176.884 177.300 0.060 0.000 1.258 197 P CA -0.511 62.624 63.100 0.058 0.000 0.811 197 P CB 1.406 33.139 31.700 0.055 0.000 1.063 198 I N 1.214 121.844 120.570 0.101 0.000 2.441 198 I HA 0.122 4.292 4.170 -0.000 0.000 0.287 198 I C 0.160 176.331 176.117 0.090 0.000 1.049 198 I CA -0.427 60.927 61.300 0.089 0.000 1.381 198 I CB 0.261 38.358 38.000 0.161 0.000 1.409 198 I HN 0.080 nan 8.210 nan 0.000 0.523 199 L N 6.026 127.267 121.223 0.030 0.000 2.313 199 L HA 0.355 4.695 4.340 -0.000 0.000 0.283 199 L C 0.484 177.318 176.870 -0.061 0.000 1.013 199 L CA -0.393 54.453 54.840 0.011 0.000 0.816 199 L CB 1.585 43.640 42.059 -0.007 0.000 1.236 199 L HN 0.642 nan 8.230 nan 0.000 0.419 200 T N 0.967 115.474 114.554 -0.079 0.000 2.940 200 T HA 0.148 4.498 4.350 -0.000 0.000 0.309 200 T C -1.850 172.633 174.700 -0.362 0.000 1.056 200 T CA -1.074 60.817 62.100 -0.348 0.000 1.137 200 T CB 0.482 69.215 68.868 -0.224 0.000 0.976 200 T HN 0.437 nan 8.240 nan 0.000 0.547 201 P HA -0.103 nan 4.420 nan 0.000 0.219 201 P C 1.669 178.871 177.300 -0.163 0.000 1.146 201 P CA 1.079 63.985 63.100 -0.323 0.000 0.808 201 P CB -0.074 31.431 31.700 -0.325 0.000 0.779 202 S N -1.935 113.682 115.700 -0.139 0.000 2.527 202 S HA 0.015 4.485 4.470 -0.000 0.000 0.222 202 S C 0.776 175.389 174.600 0.022 0.000 0.985 202 S CA -0.144 58.034 58.200 -0.036 0.000 0.921 202 S CB -1.072 62.109 63.200 -0.032 0.000 0.772 202 S HN -0.041 nan 8.310 nan 0.000 0.529 203 L N 3.254 124.486 121.223 0.017 0.000 2.453 203 L HA 0.229 4.569 4.340 -0.000 0.000 0.272 203 L C -0.457 176.501 176.870 0.147 0.000 1.182 203 L CA 0.423 55.299 54.840 0.059 0.000 0.858 203 L CB 0.279 42.362 42.059 0.040 0.000 1.120 203 L HN 0.091 nan 8.230 nan 0.000 0.474 204 D N 5.769 126.220 120.400 0.086 0.000 2.713 204 D HA 0.404 5.044 4.640 -0.000 0.000 0.229 204 D C -0.285 176.035 176.300 0.034 0.000 1.136 204 D CA 0.297 54.318 54.000 0.036 0.000 1.010 204 D CB 0.217 40.994 40.800 -0.038 0.000 1.084 204 D HN 0.588 nan 8.370 nan 0.000 0.495 205 A N 0.933 123.840 122.820 0.146 0.000 2.556 205 A HA 0.775 5.095 4.320 -0.000 0.000 0.294 205 A C -0.840 176.885 177.584 0.235 0.000 1.091 205 A CA -0.637 51.477 52.037 0.127 0.000 0.704 205 A CB 1.580 20.636 19.000 0.092 0.000 1.300 205 A HN 0.255 nan 8.150 nan 0.000 0.406 206 I N 0.698 121.361 120.570 0.155 0.000 2.647 206 I HA 0.474 4.644 4.170 -0.000 0.000 0.295 206 I C -0.492 175.683 176.117 0.097 0.000 1.078 206 I CA -0.381 61.017 61.300 0.163 0.000 1.048 206 I CB 2.892 40.979 38.000 0.145 0.000 1.239 206 I HN 0.633 nan 8.210 nan 0.000 0.421 207 T N 6.149 120.750 114.554 0.079 0.000 2.823 207 T HA 0.650 4.999 4.350 -0.000 0.000 0.279 207 T C -0.605 174.134 174.700 0.066 0.000 0.998 207 T CA -0.549 61.587 62.100 0.061 0.000 0.994 207 T CB 1.479 70.372 68.868 0.041 0.000 0.960 207 T HN 0.114 nan 8.240 nan 0.000 0.448 208 L N 3.029 124.299 121.223 0.079 0.000 2.305 208 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 208 L C -0.548 176.374 176.870 0.088 0.000 1.013 208 L CA -0.566 54.335 54.840 0.102 0.000 0.819 208 L CB 1.608 43.767 42.059 0.167 0.000 1.227 208 L HN 0.404 nan 8.230 nan 0.000 0.417 209 V N 5.118 125.072 119.914 0.067 0.000 2.407 209 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 209 V C -2.123 174.003 176.094 0.052 0.000 1.018 209 V CA -1.504 60.817 62.300 0.035 0.000 0.842 209 V CB 1.892 33.703 31.823 -0.021 0.000 0.996 209 V HN 0.563 nan 8.190 nan 0.000 0.426 210 P HA 0.318 nan 4.420 nan 0.000 0.275 210 P C -0.895 176.433 177.300 0.048 0.000 1.228 210 P CA -0.455 62.724 63.100 0.132 0.000 0.786 210 P CB 0.954 32.742 31.700 0.146 0.000 0.927 211 M N 3.002 122.629 119.600 0.044 0.000 2.047 211 M HA 0.299 4.779 4.480 -0.000 0.000 0.342 211 M C -0.544 175.770 176.300 0.023 0.000 1.058 211 M CA -0.485 54.734 55.300 -0.136 0.000 0.991 211 M CB 0.022 32.498 32.600 -0.206 0.000 1.474 211 M HN 0.138 nan 8.290 nan 0.000 0.419 212 F N 1.917 121.905 119.950 0.063 0.000 2.905 212 F HA -0.138 4.389 4.527 -0.000 0.000 0.291 212 F C -2.110 173.748 175.800 0.097 0.000 1.002 212 F CA -0.521 57.520 58.000 0.069 0.000 0.978 212 F CB -2.475 36.568 39.000 0.071 0.000 1.036 212 F HN 0.342 nan 8.300 nan 0.000 0.820 213 P HA 0.028 nan 4.420 nan 0.000 0.271 213 P C 1.118 178.527 177.300 0.181 0.000 1.216 213 P CA 0.101 63.319 63.100 0.196 0.000 0.776 213 P CB 0.698 32.475 31.700 0.129 0.000 0.881 214 H N 1.298 120.416 119.070 0.079 0.000 2.462 214 H HA -0.004 4.552 4.556 -0.000 0.000 0.292 214 H C -0.185 175.161 175.328 0.030 0.000 1.049 214 H CA 0.912 56.992 56.048 0.053 0.000 1.334 214 H CB 0.338 30.129 29.762 0.049 0.000 1.404 214 H HN 0.320 nan 8.280 nan 0.000 0.544 215 T N 2.310 116.897 114.554 0.054 0.000 2.749 215 T HA 0.150 4.500 4.350 -0.000 0.000 0.295 215 T C 1.575 176.258 174.700 -0.029 0.000 0.936 215 T CA -0.363 61.731 62.100 -0.011 0.000 1.060 215 T CB 1.350 70.223 68.868 0.008 0.000 0.904 215 T HN 0.226 nan 8.240 nan 0.000 0.500 216 L N 2.479 123.668 121.223 -0.056 0.000 2.376 216 L HA -0.038 4.302 4.340 -0.000 0.000 0.219 216 L C 2.492 179.341 176.870 -0.035 0.000 1.133 216 L CA 0.689 55.502 54.840 -0.045 0.000 0.816 216 L CB -0.351 41.673 42.059 -0.059 0.000 0.933 216 L HN 0.678 nan 8.230 nan 0.000 0.449 217 S N -0.605 115.070 115.700 -0.041 0.000 2.593 217 S HA 0.248 4.718 4.470 -0.000 0.000 0.217 217 S C 1.047 175.608 174.600 -0.065 0.000 0.966 217 S CA -0.110 58.061 58.200 -0.048 0.000 0.914 217 S CB -0.221 62.950 63.200 -0.049 0.000 0.776 217 S HN 0.210 nan 8.310 nan 0.000 0.523 218 A N 2.361 125.144 122.820 -0.061 0.000 2.498 218 A HA 0.563 4.883 4.320 -0.000 0.000 0.239 218 A C 0.486 178.031 177.584 -0.065 0.000 1.068 218 A CA -0.065 51.920 52.037 -0.087 0.000 0.766 218 A CB 0.225 19.195 19.000 -0.049 0.000 1.003 218 A HN 0.406 nan 8.150 nan 0.000 0.497 219 R N 0.877 121.322 120.500 -0.092 0.000 2.774 219 R HA 0.494 4.834 4.340 -0.000 0.000 0.272 219 R C -3.088 173.180 176.300 -0.054 0.000 1.000 219 R CA -1.988 54.078 56.100 -0.057 0.000 0.906 219 R CB 0.663 30.928 30.300 -0.058 0.000 1.227 219 R HN 0.493 nan 8.270 nan 0.000 0.468 220 P HA 0.112 nan 4.420 nan 0.000 0.266 220 P C -0.753 176.540 177.300 -0.010 0.000 1.195 220 P CA -0.331 62.767 63.100 -0.003 0.000 0.768 220 P CB 0.446 32.150 31.700 0.006 0.000 0.838 221 L N 4.103 125.334 121.223 0.012 0.000 2.365 221 L HA 0.534 4.874 4.340 -0.000 0.000 0.273 221 L C -1.235 175.661 176.870 0.043 0.000 1.000 221 L CA -0.608 54.243 54.840 0.018 0.000 0.819 221 L CB 2.111 44.193 42.059 0.038 0.000 1.284 221 L HN 0.074 nan 8.230 nan 0.000 0.418 222 V N 6.174 126.109 119.914 0.036 0.000 2.448 222 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 222 V C 0.113 176.232 176.094 0.042 0.000 1.025 222 V CA -0.487 61.839 62.300 0.044 0.000 0.859 222 V CB 1.262 33.109 31.823 0.039 0.000 0.988 222 V HN 0.794 nan 8.190 nan 0.000 0.431 223 I N 0.802 121.400 120.570 0.047 0.000 3.067 223 I HA 0.666 4.836 4.170 -0.000 0.000 0.312 223 I C -0.048 176.084 176.117 0.025 0.000 1.073 223 I CA -0.882 60.439 61.300 0.035 0.000 1.016 223 I CB 1.956 39.978 38.000 0.037 0.000 1.227 223 I HN 0.441 nan 8.210 nan 0.000 0.456 224 N N 2.012 120.714 118.700 0.005 0.000 2.492 224 N HA -0.004 4.736 4.740 -0.000 0.000 0.262 224 N C 1.054 176.535 175.510 -0.050 0.000 1.202 224 N CA 0.645 53.683 53.050 -0.019 0.000 0.926 224 N CB 1.297 39.769 38.487 -0.026 0.000 1.078 224 N HN 0.815 nan 8.380 nan 0.000 0.454 225 S N 0.856 116.493 115.700 -0.104 0.000 2.547 225 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 225 S C 1.615 176.060 174.600 -0.259 0.000 0.980 225 S CA 0.924 58.980 58.200 -0.240 0.000 0.941 225 S CB -0.256 62.589 63.200 -0.591 0.000 0.763 225 S HN 0.591 nan 8.310 nan 0.000 0.532 226 S N 0.183 115.782 115.700 -0.168 0.000 2.558 226 S HA 0.231 4.701 4.470 -0.000 0.000 0.217 226 S C 0.664 175.214 174.600 -0.085 0.000 0.975 226 S CA -0.376 57.746 58.200 -0.131 0.000 0.912 226 S CB -0.284 62.857 63.200 -0.099 0.000 0.776 226 S HN 0.328 nan 8.310 nan 0.000 0.526 227 S N 2.577 118.238 115.700 -0.066 0.000 2.601 227 S HA 0.519 4.988 4.470 -0.000 0.000 0.271 227 S C 0.346 174.927 174.600 -0.033 0.000 1.305 227 S CA -0.410 57.769 58.200 -0.036 0.000 1.022 227 S CB 1.241 64.431 63.200 -0.018 0.000 0.940 227 S HN 0.701 nan 8.310 nan 0.000 0.525 228 T N -0.169 114.373 114.554 -0.020 0.000 2.929 228 T HA 0.731 5.081 4.350 -0.000 0.000 0.284 228 T C -0.389 174.310 174.700 -0.001 0.000 1.014 228 T CA -0.721 61.370 62.100 -0.014 0.000 1.051 228 T CB 0.358 69.217 68.868 -0.016 0.000 1.028 228 T HN 0.397 nan 8.240 nan 0.000 0.485 229 I N 1.598 122.169 120.570 0.001 0.000 2.418 229 I HA 0.478 4.648 4.170 -0.000 0.000 0.287 229 I C 0.156 176.274 176.117 0.001 0.000 1.008 229 I CA -0.843 60.459 61.300 0.004 0.000 1.104 229 I CB 1.851 39.855 38.000 0.007 0.000 1.264 229 I HN 0.583 nan 8.210 nan 0.000 0.438 230 R N 7.120 127.629 120.500 0.015 0.000 2.445 230 R HA 0.718 5.058 4.340 -0.000 0.000 0.308 230 R C -1.677 174.619 176.300 -0.006 0.000 0.961 230 R CA -0.610 55.482 56.100 -0.013 0.000 0.862 230 R CB 1.241 31.504 30.300 -0.061 0.000 1.144 230 R HN 0.615 nan 8.270 nan 0.000 0.447 231 L N 4.849 126.013 121.223 -0.099 0.000 2.313 231 L HA 0.602 4.942 4.340 -0.000 0.000 0.283 231 L C 0.119 176.627 176.870 -0.604 0.000 1.013 231 L CA -0.812 53.870 54.840 -0.263 0.000 0.816 231 L CB 1.745 43.661 42.059 -0.239 0.000 1.236 231 L HN 0.550 nan 8.230 nan 0.000 0.419 232 R N 2.411 122.552 120.500 -0.598 0.000 2.778 232 R HA 0.773 5.112 4.340 -0.000 0.000 0.277 232 R C -1.435 174.430 176.300 -0.724 0.000 0.977 232 R CA -0.728 55.012 56.100 -0.599 0.000 0.950 232 R CB 2.283 32.499 30.300 -0.139 0.000 1.165 232 R HN 0.292 nan 8.270 nan 0.000 0.474 233 F N -0.781 119.244 119.950 0.125 0.000 2.640 233 F HA 0.345 4.872 4.527 -0.000 0.000 0.324 233 F C 0.872 176.726 175.800 0.091 0.000 1.077 233 F CA -0.978 57.097 58.000 0.125 0.000 0.965 233 F CB 1.225 40.283 39.000 0.097 0.000 1.351 233 F HN 0.525 nan 8.300 nan 0.000 0.487 239 D N 1.494 121.899 120.400 0.010 0.000 2.963 239 D HA 0.277 4.917 4.640 -0.000 0.000 0.361 239 D C -0.216 176.043 176.300 -0.069 0.000 1.317 239 D CA -0.345 53.648 54.000 -0.012 0.000 0.832 239 D CB -0.302 40.520 40.800 0.036 0.000 1.135 239 D HN 0.377 nan 8.370 nan 0.000 0.476 240 L N 0.142 121.267 121.223 -0.164 0.000 2.417 240 L HA 0.443 4.783 4.340 -0.000 0.000 0.268 240 L C 0.758 177.447 176.870 -0.301 0.000 1.158 240 L CA -0.157 54.512 54.840 -0.286 0.000 0.819 240 L CB 0.783 42.539 42.059 -0.504 0.000 1.112 240 L HN 0.045 nan 8.230 nan 0.000 0.458 241 E N 2.608 122.571 120.200 -0.394 0.000 2.393 241 E HA 0.576 4.926 4.350 -0.000 0.000 0.273 241 E C -1.317 175.012 176.600 -0.451 0.000 0.918 241 E CA -0.897 55.260 56.400 -0.405 0.000 0.773 241 E CB 3.016 32.443 29.700 -0.454 0.000 1.275 241 E HN 0.264 nan 8.360 nan 0.000 0.451 242 I N 1.627 122.033 120.570 -0.274 0.000 2.436 242 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 242 I C -0.584 175.486 176.117 -0.079 0.000 1.010 242 I CA -0.527 60.672 61.300 -0.167 0.000 1.098 242 I CB 1.652 39.604 38.000 -0.080 0.000 1.266 242 I HN 0.371 nan 8.210 nan 0.000 0.434 243 S N 4.941 120.650 115.700 0.015 0.000 2.437 243 S HA 0.434 4.904 4.470 -0.000 0.000 0.305 243 S C -0.453 174.169 174.600 0.036 0.000 1.109 243 S CA -0.457 57.785 58.200 0.068 0.000 1.099 243 S CB 1.137 64.437 63.200 0.168 0.000 1.004 243 S HN 0.602 nan 8.310 nan 0.000 0.475 244 C N 3.016 122.326 119.300 0.018 0.000 2.264 244 C HA 0.397 4.857 4.460 -0.000 0.000 0.324 244 C C 0.165 175.158 174.990 0.004 0.000 1.267 244 C CA -0.800 58.226 59.018 0.014 0.000 1.618 244 C CB -0.432 27.317 27.740 0.015 0.000 2.278 244 C HN 0.961 nan 8.230 nan 0.000 0.499 245 D N 2.175 122.574 120.400 -0.001 0.000 2.701 245 D HA -0.168 4.471 4.640 -0.000 0.000 0.235 245 D C 0.884 177.164 176.300 -0.032 0.000 1.155 245 D CA 1.550 55.542 54.000 -0.013 0.000 0.649 245 D CB -1.192 39.607 40.800 -0.002 0.000 1.050 245 D HN 0.885 nan 8.370 nan 0.000 0.425 246 S N -2.041 113.627 115.700 -0.053 0.000 3.473 246 S HA -0.316 4.154 4.470 -0.000 0.000 0.339 246 S C 0.722 175.301 174.600 -0.035 0.000 1.148 246 S CA 1.328 59.486 58.200 -0.069 0.000 0.969 246 S CB -0.827 62.310 63.200 -0.105 0.000 0.936 246 S HN 0.618 nan 8.310 nan 0.000 0.530 247 Q N -0.535 119.257 119.800 -0.015 0.000 2.584 247 Q HA 0.449 4.789 4.340 -0.000 0.000 0.218 247 Q C 0.700 176.699 176.000 -0.001 0.000 1.079 247 Q CA -0.395 55.405 55.803 -0.006 0.000 1.008 247 Q CB 0.373 29.112 28.738 0.002 0.000 1.267 247 Q HN 0.411 nan 8.270 nan 0.000 0.586 248 I N 1.420 121.990 120.570 -0.000 0.000 2.775 248 I HA -0.112 4.058 4.170 -0.000 0.000 0.290 248 I C 0.182 176.302 176.117 0.006 0.000 1.203 248 I CA 0.583 61.885 61.300 0.003 0.000 1.433 248 I CB 0.325 38.325 38.000 -0.000 0.000 1.354 248 I HN 0.546 nan 8.210 nan 0.000 0.579 249 A N 6.996 129.824 122.820 0.013 0.000 2.462 249 A HA 0.412 4.732 4.320 -0.000 0.000 0.243 249 A C -0.500 177.066 177.584 -0.030 0.000 1.076 249 A CA -0.382 51.653 52.037 -0.003 0.000 0.773 249 A CB 0.069 19.070 19.000 0.003 0.000 1.010 249 A HN 0.489 nan 8.150 nan 0.000 0.493 250 L N 4.487 125.681 121.223 -0.048 0.000 2.265 250 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 250 L C -1.831 174.990 176.870 -0.082 0.000 1.058 250 L CA -1.918 52.892 54.840 -0.050 0.000 0.809 250 L CB 0.885 42.921 42.059 -0.038 0.000 1.179 250 L HN 0.484 nan 8.230 nan 0.000 0.429 251 P HA 0.251 nan 4.420 nan 0.000 0.275 251 P C -0.738 176.507 177.300 -0.092 0.000 1.228 251 P CA -0.179 62.869 63.100 -0.087 0.000 0.786 251 P CB 1.073 32.739 31.700 -0.057 0.000 0.927 252 I N 2.483 122.974 120.570 -0.132 0.000 2.382 252 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 252 I C 0.613 176.665 176.117 -0.109 0.000 1.002 252 I CA -0.760 60.460 61.300 -0.132 0.000 1.135 252 I CB 1.431 39.276 38.000 -0.258 0.000 1.288 252 I HN 0.129 nan 8.210 nan 0.000 0.448 253 Q N 4.515 124.285 119.800 -0.050 0.000 2.260 253 Q HA 0.277 4.617 4.340 -0.000 0.000 0.238 253 Q C 0.025 176.023 176.000 -0.003 0.000 0.948 253 Q CA -0.626 55.160 55.803 -0.028 0.000 0.895 253 Q CB 1.149 29.880 28.738 -0.012 0.000 1.218 253 Q HN 0.462 nan 8.270 nan 0.000 0.470 254 E N 0.012 120.216 120.200 0.006 0.000 2.529 254 E HA 0.050 4.400 4.350 -0.000 0.000 0.259 254 E C 0.563 177.190 176.600 0.046 0.000 0.966 254 E CA 1.329 57.750 56.400 0.034 0.000 0.937 254 E CB 0.253 29.970 29.700 0.027 0.000 0.923 254 E HN 0.824 nan 8.360 nan 0.000 0.468 255 G N 4.144 112.988 108.800 0.074 0.000 2.241 255 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 255 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 255 G C 0.081 175.023 174.900 0.069 0.000 0.998 255 G CA 0.369 45.506 45.100 0.061 0.000 0.621 255 G HN 0.558 nan 8.290 nan 0.000 0.519 256 E N 1.546 121.800 120.200 0.090 0.000 2.313 256 E HA 0.511 4.861 4.350 -0.000 0.000 0.272 256 E C -0.303 176.410 176.600 0.189 0.000 1.038 256 E CA -0.045 56.412 56.400 0.095 0.000 0.863 256 E CB 0.907 30.645 29.700 0.063 0.000 1.060 256 E HN 0.558 nan 8.360 nan 0.000 0.402 257 D N -0.409 120.068 120.400 0.128 0.000 2.553 257 D HA 0.472 5.112 4.640 -0.000 0.000 0.249 257 D C -0.982 175.399 176.300 0.134 0.000 1.062 257 D CA -0.836 53.252 54.000 0.147 0.000 1.085 257 D CB 0.869 41.643 40.800 -0.042 0.000 1.350 257 D HN 0.114 nan 8.370 nan 0.000 0.575 258 V N 0.300 120.285 119.914 0.118 0.000 2.448 258 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 258 V C -0.968 175.136 176.094 0.016 0.000 1.025 258 V CA -0.849 61.503 62.300 0.087 0.000 0.859 258 V CB 1.298 33.207 31.823 0.145 0.000 0.988 258 V HN 0.530 nan 8.190 nan 0.000 0.431 259 L N 6.806 128.033 121.223 0.007 0.000 2.313 259 L HA 0.697 5.037 4.340 -0.000 0.000 0.283 259 L C -0.724 176.145 176.870 -0.001 0.000 1.013 259 L CA 0.125 54.960 54.840 -0.008 0.000 0.816 259 L CB 1.238 43.287 42.059 -0.016 0.000 1.236 259 L HN 0.556 nan 8.230 nan 0.000 0.419 260 I N 5.898 126.468 120.570 -0.000 0.000 2.436 260 I HA 0.619 4.789 4.170 -0.000 0.000 0.289 260 I C -0.373 175.744 176.117 0.000 0.000 1.010 260 I CA -0.474 60.830 61.300 0.006 0.000 1.098 260 I CB 1.304 39.313 38.000 0.016 0.000 1.266 260 I HN 0.677 nan 8.210 nan 0.000 0.434 261 R N 4.365 124.862 120.500 -0.005 0.000 2.752 261 R HA 0.559 4.899 4.340 -0.000 0.000 0.271 261 R C -0.975 175.310 176.300 -0.025 0.000 1.026 261 R CA -1.145 54.942 56.100 -0.023 0.000 0.901 261 R CB 1.344 31.620 30.300 -0.040 0.000 1.243 261 R HN 0.487 nan 8.270 nan 0.000 0.463 262 R N 1.163 121.621 120.500 -0.069 0.000 2.489 262 R HA 0.142 4.482 4.340 -0.000 0.000 0.287 262 R C -0.580 175.653 176.300 -0.112 0.000 1.053 262 R CA -0.198 55.844 56.100 -0.096 0.000 1.036 262 R CB 0.375 30.478 30.300 -0.328 0.000 0.966 262 R HN 0.599 nan 8.270 nan 0.000 0.432 263 C N 3.943 123.168 119.300 -0.125 0.000 2.689 263 C HA 0.019 4.479 4.460 -0.000 0.000 0.409 263 C C 1.233 176.058 174.990 -0.275 0.000 1.293 263 C CA -0.497 58.331 59.018 -0.317 0.000 2.136 263 C CB 0.363 27.704 27.740 -0.665 0.000 2.719 263 C HN 0.837 nan 8.230 nan 0.000 0.644 264 D N -0.317 119.911 120.400 -0.287 0.000 2.269 264 D HA 0.039 4.679 4.640 -0.000 0.000 0.208 264 D C 0.150 176.439 176.300 -0.019 0.000 0.963 264 D CA 1.193 55.130 54.000 -0.105 0.000 0.864 264 D CB -0.064 40.722 40.800 -0.024 0.000 0.936 264 D HN 0.768 nan 8.370 nan 0.000 0.505 265 Y N -0.236 120.069 120.300 0.007 0.000 2.528 265 Y HA 0.559 5.109 4.550 -0.000 0.000 0.335 265 Y C 0.312 176.230 175.900 0.029 0.000 1.093 265 Y CA -1.403 56.666 58.100 -0.053 0.000 1.134 265 Y CB 0.721 39.100 38.460 -0.135 0.000 1.253 265 Y HN -0.054 nan 8.280 nan 0.000 0.478 266 H N 1.382 120.601 119.070 0.248 0.000 2.834 266 H HA 0.553 5.109 4.556 -0.000 0.000 0.369 266 H C -1.738 173.683 175.328 0.156 0.000 1.174 266 H CA -1.334 54.821 56.048 0.179 0.000 1.165 266 H CB 2.181 32.024 29.762 0.135 0.000 1.820 266 H HN 0.816 nan 8.280 nan 0.000 0.558 267 L N 1.503 122.877 121.223 0.251 0.000 2.319 267 L HA 0.216 4.556 4.340 -0.000 0.000 0.280 267 L C -0.386 176.594 176.870 0.184 0.000 1.099 267 L CA -0.011 54.916 54.840 0.145 0.000 0.828 267 L CB 0.186 42.294 42.059 0.082 0.000 1.150 267 L HN 0.629 nan 8.230 nan 0.000 0.442 268 N N 5.228 124.000 118.700 0.120 0.000 2.807 268 N HA 0.205 4.945 4.740 -0.000 0.000 0.259 268 N C -0.946 174.554 175.510 -0.016 0.000 1.149 268 N CA -0.580 52.533 53.050 0.104 0.000 1.042 268 N CB 0.307 38.848 38.487 0.089 0.000 1.367 268 N HN 0.393 nan 8.380 nan 0.000 0.516 269 L N 3.363 124.554 121.223 -0.053 0.000 2.349 269 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 269 L C -0.202 176.475 176.870 -0.321 0.000 1.115 269 L CA -0.408 54.305 54.840 -0.212 0.000 0.820 269 L CB 0.541 42.470 42.059 -0.216 0.000 1.135 269 L HN 0.362 nan 8.230 nan 0.000 0.445 270 I N 0.885 121.192 120.570 -0.439 0.000 2.740 270 I HA 0.591 4.761 4.170 -0.000 0.000 0.303 270 I C -0.989 174.787 176.117 -0.567 0.000 1.044 270 I CA -0.629 60.433 61.300 -0.396 0.000 1.064 270 I CB 2.084 39.903 38.000 -0.303 0.000 1.249 270 I HN 0.453 nan 8.210 nan 0.000 0.433 271 H N 2.186 121.226 119.070 -0.050 0.000 2.768 271 H HA 0.472 5.028 4.556 -0.000 0.000 0.371 271 H C -2.677 172.697 175.328 0.077 0.000 1.151 271 H CA -1.885 54.099 56.048 -0.107 0.000 1.165 271 H CB 2.149 31.717 29.762 -0.322 0.000 1.722 271 H HN 0.365 nan 8.280 nan 0.000 0.543 272 P HA -0.050 nan 4.420 nan 0.000 0.266 272 P C 0.938 178.380 177.300 0.237 0.000 1.193 272 P CA -0.210 63.010 63.100 0.200 0.000 0.770 272 P CB 1.116 32.907 31.700 0.152 0.000 0.836 273 K N 2.186 122.700 120.400 0.189 0.000 2.281 273 K HA -0.167 4.153 4.320 -0.000 0.000 0.203 273 K C 0.890 177.576 176.600 0.143 0.000 1.046 273 K CA 1.777 58.159 56.287 0.158 0.000 0.938 273 K CB -0.765 31.798 32.500 0.106 0.000 0.737 273 K HN 0.644 nan 8.250 nan 0.000 0.458 274 D N -1.712 118.770 120.400 0.137 0.000 2.355 274 D HA -0.135 4.505 4.640 -0.000 0.000 0.218 274 D C 0.679 177.046 176.300 0.112 0.000 1.004 274 D CA -0.264 53.797 54.000 0.101 0.000 0.880 274 D CB -0.493 40.352 40.800 0.076 0.000 0.911 274 D HN 0.149 nan 8.370 nan 0.000 0.528 275 Y N 1.678 122.001 120.300 0.039 0.000 2.610 275 Y HA 0.236 4.786 4.550 -0.000 0.000 0.332 275 Y C -0.315 175.573 175.900 -0.020 0.000 1.201 275 Y CA -0.222 57.877 58.100 -0.002 0.000 1.465 275 Y CB 0.719 39.170 38.460 -0.015 0.000 1.283 275 Y HN -0.044 nan 8.280 nan 0.000 0.563 276 S N 6.323 121.553 115.700 -0.784 0.000 2.779 276 S HA 0.138 4.608 4.470 -0.000 0.000 0.293 276 S C 0.140 174.209 174.600 -0.884 0.000 1.150 276 S CA -0.793 57.010 58.200 -0.661 0.000 1.057 276 S CB 0.081 63.136 63.200 -0.241 0.000 1.021 276 S HN 0.807 nan 8.310 nan 0.000 0.485 277 Y N 5.840 125.535 120.300 -1.008 0.000 2.114 277 Y HA -0.163 4.387 4.550 -0.000 0.000 0.282 277 Y C 0.999 176.633 175.900 -0.444 0.000 1.165 277 Y CA 2.142 59.852 58.100 -0.649 0.000 1.148 277 Y CB -0.398 37.753 38.460 -0.515 0.000 0.972 277 Y HN 0.785 nan 8.280 nan 0.000 0.504 278 F N 0.457 120.230 119.950 -0.294 0.000 2.234 278 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 278 F C 2.591 178.221 175.800 -0.283 0.000 1.087 278 F CA 1.571 59.395 58.000 -0.293 0.000 1.340 278 F CB -0.933 38.034 39.000 -0.054 0.000 1.031 278 F HN 0.247 nan 8.300 nan 0.000 0.500 279 N N 0.047 118.680 118.700 -0.112 0.000 2.084 279 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 279 N C 1.663 177.038 175.510 -0.225 0.000 1.030 279 N CA 2.014 54.983 53.050 -0.135 0.000 0.849 279 N CB -0.131 38.278 38.487 -0.130 0.000 1.012 279 N HN 0.198 nan 8.380 nan 0.000 0.423 280 T N 2.082 116.443 114.554 -0.322 0.000 2.674 280 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 280 T C 1.981 176.386 174.700 -0.491 0.000 1.039 280 T CA 0.984 62.854 62.100 -0.384 0.000 1.150 280 T CB -0.460 68.207 68.868 -0.336 0.000 0.864 280 T HN 0.145 nan 8.240 nan 0.000 0.427 281 L N 1.197 122.122 121.223 -0.497 0.000 1.990 281 L HA -0.134 4.206 4.340 -0.000 0.000 0.213 281 L C 2.566 179.105 176.870 -0.552 0.000 1.072 281 L CA 1.846 56.417 54.840 -0.448 0.000 0.755 281 L CB -0.917 40.733 42.059 -0.681 0.000 0.889 281 L HN 0.126 nan 8.230 nan 0.000 0.432 282 S N -1.457 114.002 115.700 -0.401 0.000 2.368 282 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 282 S C 1.789 176.268 174.600 -0.200 0.000 1.030 282 S CA 1.701 59.750 58.200 -0.251 0.000 0.999 282 S CB -0.441 62.762 63.200 0.005 0.000 0.844 282 S HN 0.621 nan 8.310 nan 0.000 0.459 283 T N 2.034 116.467 114.554 -0.202 0.000 2.737 283 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 283 T C 1.804 176.388 174.700 -0.193 0.000 1.038 283 T CA 0.977 62.979 62.100 -0.163 0.000 1.144 283 T CB -0.148 68.623 68.868 -0.160 0.000 0.866 283 T HN 0.349 nan 8.240 nan 0.000 0.434 284 K N 0.688 120.912 120.400 -0.293 0.000 2.148 284 K HA 0.082 4.402 4.320 -0.000 0.000 0.204 284 K C 1.860 178.363 176.600 -0.161 0.000 1.050 284 K CA 0.913 57.040 56.287 -0.266 0.000 0.942 284 K CB -0.137 32.086 32.500 -0.463 0.000 0.724 284 K HN 0.342 nan 8.250 nan 0.000 0.446 285 L N -0.540 120.541 121.223 -0.236 0.000 2.607 285 L HA 0.183 4.523 4.340 -0.000 0.000 0.228 285 L C 0.822 177.679 176.870 -0.021 0.000 1.123 285 L CA 0.110 54.842 54.840 -0.179 0.000 0.890 285 L CB 0.167 41.974 42.059 -0.420 0.000 1.103 285 L HN 0.306 nan 8.230 nan 0.000 0.468 286 G N -0.299 108.484 108.800 -0.028 0.000 2.225 286 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 286 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 286 G C -0.357 174.708 174.900 0.275 0.000 1.060 286 G CA -0.369 44.788 45.100 0.096 0.000 0.833 286 G HN 0.164 nan 8.290 nan 0.000 0.498 287 W N 0.204 121.508 121.300 0.006 0.000 2.215 287 W HA 0.702 5.362 4.660 -0.000 0.000 0.342 287 W C 1.005 177.522 176.519 -0.003 0.000 1.237 287 W CA -1.144 56.205 57.345 0.006 0.000 1.283 287 W CB 0.724 30.193 29.460 0.016 0.000 1.131 287 W HN 0.278 nan 8.180 nan 0.000 0.606 288 S N 1.189 117.015 115.700 0.210 0.000 2.562 288 S HA 0.108 4.578 4.470 -0.000 0.000 0.281 288 S C 0.482 175.146 174.600 0.106 0.000 1.333 288 S CA 0.140 58.405 58.200 0.109 0.000 1.052 288 S CB 0.228 63.456 63.200 0.047 0.000 0.884 288 S HN 0.453 nan 8.310 nan 0.000 0.506 289 K N 2.377 122.816 120.400 0.066 0.000 2.646 289 K HA 0.220 4.540 4.320 -0.000 0.000 0.206 289 K C 0.057 176.672 176.600 0.025 0.000 1.069 289 K CA -0.244 56.071 56.287 0.047 0.000 1.067 289 K CB 0.589 33.110 32.500 0.035 0.000 0.807 289 K HN 0.465 nan 8.250 nan 0.000 0.482 290 K N 0.000 120.412 120.400 0.019 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 290 K CA 0.000 56.292 56.287 0.008 0.000 0.838 290 K CB 0.000 32.503 32.500 0.004 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543