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 3c6l_1_H DATA FIRST_RESID 1 DATA SEQUENCE FEAQKAKANK AVXXXXXXXX XXXXXXXXXX RHFVYQFMGE cYFTNGTQRI DATA SEQUENCE RYVTRYIYNR EEYVRYDSDV GEHRAVTELG RPDAEYWNSQ PEILERTRAE DATA SEQUENCE LDTVcRHNYE GPETHTSLRR LEQPNVVISL SXXXXXXXHN TLVcSVTDFY DATA SEQUENCE PAKIKVRWFR NGQEETVGVS STQLIRNGDW TFQVLVMLEM TPRRGEVYTc DATA SEQUENCE HVEHPSLKSP ITVEWKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.770 175.800 -0.050 0.000 0.967 1 F CA 0.000 57.945 58.000 -0.091 0.000 1.383 1 F CB 0.000 38.901 39.000 -0.165 0.000 1.145 2 E N 2.089 122.371 120.200 0.137 0.000 2.216 2 E HA 0.811 5.161 4.350 -0.000 0.000 0.279 2 E C -0.833 175.851 176.600 0.139 0.000 0.997 2 E CA -0.740 55.735 56.400 0.126 0.000 0.817 2 E CB 1.637 31.408 29.700 0.118 0.000 1.096 2 E HN 0.685 nan 8.360 nan 0.000 0.393 3 A N 4.017 126.886 122.820 0.083 0.000 2.276 3 A HA 0.266 4.586 4.320 -0.000 0.000 0.316 3 A C -0.193 177.472 177.584 0.135 0.000 1.229 3 A CA -0.588 51.477 52.037 0.046 0.000 0.851 3 A CB 1.276 20.285 19.000 0.015 0.000 1.165 3 A HN 0.668 nan 8.150 nan 0.000 0.513 4 Q N 1.549 121.487 119.800 0.231 0.000 2.414 4 Q HA 0.473 4.813 4.340 -0.000 0.000 0.206 4 Q C 0.022 176.110 176.000 0.147 0.000 1.058 4 Q CA -0.050 55.871 55.803 0.197 0.000 1.025 4 Q CB 0.577 29.453 28.738 0.230 0.000 1.196 4 Q HN 0.699 nan 8.270 nan 0.000 0.586 5 K N -0.500 119.979 120.400 0.132 0.000 2.480 5 K HA 0.752 5.072 4.320 -0.000 0.000 0.258 5 K C -1.590 175.117 176.600 0.178 0.000 0.990 5 K CA -0.729 55.646 56.287 0.147 0.000 0.857 5 K CB 1.016 33.592 32.500 0.128 0.000 1.384 5 K HN 0.561 nan 8.250 nan 0.000 0.446 6 A N 1.505 124.480 122.820 0.259 0.000 2.363 6 A HA 0.362 4.681 4.320 -0.000 0.000 0.270 6 A C -0.529 177.233 177.584 0.297 0.000 1.121 6 A CA -0.489 51.767 52.037 0.366 0.000 0.800 6 A CB -0.041 19.259 19.000 0.499 0.000 1.052 6 A HN 0.566 nan 8.150 nan 0.000 0.493 7 K N 2.569 123.074 120.400 0.176 0.000 2.268 7 K HA 0.477 4.797 4.320 -0.000 0.000 0.276 7 K C 0.189 176.688 176.600 -0.168 0.000 1.080 7 K CA -0.154 56.130 56.287 -0.004 0.000 0.910 7 K CB 1.442 33.933 32.500 -0.014 0.000 1.163 7 K HN 0.766 nan 8.250 nan 0.000 0.465 8 A N 3.909 126.386 122.820 -0.572 0.000 2.507 8 A HA 0.046 4.366 4.320 -0.000 0.000 0.235 8 A C -0.074 177.262 177.584 -0.413 0.000 1.070 8 A CA -0.160 51.319 52.037 -0.929 0.000 0.768 8 A CB 0.158 18.345 19.000 -1.354 0.000 1.011 8 A HN 0.717 nan 8.150 nan 0.000 0.502 9 N N 0.618 119.107 118.700 -0.352 0.000 2.430 9 N HA 0.269 5.008 4.740 -0.000 0.000 0.298 9 N C -0.519 174.790 175.510 -0.336 0.000 1.130 9 N CA -0.551 52.126 53.050 -0.622 0.000 0.894 9 N CB 1.634 39.154 38.487 -1.611 0.000 1.209 9 N HN 0.708 nan 8.380 nan 0.000 0.503 10 K N 0.833 121.145 120.400 -0.147 0.000 2.298 10 K HA 0.391 4.710 4.320 -0.000 0.000 0.280 10 K C -0.102 176.754 176.600 0.426 0.000 1.032 10 K CA -0.475 55.887 56.287 0.125 0.000 0.958 10 K CB 0.640 33.192 32.500 0.087 0.000 0.978 10 K HN 0.615 nan 8.250 nan 0.000 0.472 11 A N 3.230 126.263 122.820 0.354 0.000 2.346 11 A HA 0.289 4.609 4.320 -0.000 0.000 0.252 11 A C -0.094 177.596 177.584 0.177 0.000 1.089 11 A CA -0.624 51.610 52.037 0.328 0.000 0.797 11 A CB 0.492 19.604 19.000 0.186 0.000 1.047 11 A HN 0.541 nan 8.150 nan 0.000 0.494 32 H N 2.565 121.307 119.070 -0.548 0.000 2.487 32 H HA 0.463 5.019 4.556 -0.000 0.000 0.333 32 H C -0.629 174.299 175.328 -0.666 0.000 1.114 32 H CA -0.388 55.393 56.048 -0.445 0.000 1.310 32 H CB 1.086 30.727 29.762 -0.201 0.000 1.462 32 H HN 0.293 nan 8.280 nan 0.000 0.516 33 F N 0.712 120.779 119.950 0.194 0.000 2.540 33 F HA 0.368 4.895 4.527 -0.000 0.000 0.317 33 F C -0.207 175.698 175.800 0.175 0.000 1.104 33 F CA -0.845 57.260 58.000 0.175 0.000 0.913 33 F CB 1.749 40.889 39.000 0.233 0.000 1.170 33 F HN 0.106 nan 8.300 nan 0.000 0.450 34 V N 3.092 123.196 119.914 0.317 0.000 2.588 34 V HA 0.389 4.509 4.120 -0.000 0.000 0.304 34 V C -1.515 174.776 176.094 0.328 0.000 1.042 34 V CA -1.032 61.418 62.300 0.249 0.000 0.877 34 V CB 1.965 33.860 31.823 0.120 0.000 0.996 34 V HN 0.632 nan 8.190 nan 0.000 0.425 35 Y N 3.463 123.895 120.300 0.219 0.000 2.393 35 Y HA 0.647 5.196 4.550 -0.000 0.000 0.341 35 Y C -0.184 175.846 175.900 0.217 0.000 0.988 35 Y CA -0.476 57.785 58.100 0.269 0.000 1.078 35 Y CB 1.954 40.587 38.460 0.288 0.000 1.203 35 Y HN 0.674 nan 8.280 nan 0.000 0.453 36 Q N 6.589 126.248 119.800 -0.235 0.000 2.274 36 Q HA 0.392 4.731 4.340 -0.000 0.000 0.268 36 Q C -2.185 173.721 176.000 -0.157 0.000 1.015 36 Q CA -0.728 55.013 55.803 -0.102 0.000 0.775 36 Q CB 1.528 30.235 28.738 -0.051 0.000 1.256 36 Q HN 0.679 nan 8.270 nan 0.000 0.442 37 F N 5.678 125.517 119.950 -0.184 0.000 2.522 37 F HA 0.764 5.291 4.527 -0.000 0.000 0.324 37 F C -1.295 174.400 175.800 -0.175 0.000 1.077 37 F CA -0.701 57.155 58.000 -0.241 0.000 0.944 37 F CB 1.542 40.406 39.000 -0.226 0.000 1.175 37 F HN 0.614 nan 8.300 nan 0.000 0.468 38 M N 4.269 122.904 119.600 -1.608 0.000 2.426 38 M HA 0.575 5.055 4.480 -0.000 0.000 0.289 38 M C -1.515 174.182 176.300 -1.004 0.000 1.168 38 M CA -0.805 53.834 55.300 -1.103 0.000 0.933 38 M CB 1.621 33.943 32.600 -0.464 0.000 1.750 38 M HN 0.814 nan 8.290 nan 0.000 0.494 39 G N 1.987 110.424 108.800 -0.605 0.000 2.422 39 G HA2 0.644 4.603 3.960 -0.000 0.000 0.317 39 G HA3 0.644 4.603 3.960 -0.000 0.000 0.317 39 G C -1.278 173.507 174.900 -0.191 0.000 1.210 39 G CA -0.392 44.504 45.100 -0.340 0.000 0.930 39 G HN 0.775 nan 8.290 nan 0.000 0.468 40 E N 1.016 121.063 120.200 -0.254 0.000 2.171 40 E HA 0.377 4.727 4.350 -0.000 0.000 0.271 40 E C -0.928 175.556 176.600 -0.194 0.000 0.916 40 E CA -0.560 55.686 56.400 -0.258 0.000 0.774 40 E CB 2.098 31.594 29.700 -0.339 0.000 1.128 40 E HN 0.346 nan 8.360 nan 0.000 0.403 41 c N 3.120 121.592 118.600 -0.213 0.000 2.319 41 c HA 0.368 4.937 4.570 -0.000 0.000 0.323 41 c C -0.842 172.953 174.090 -0.491 0.000 1.277 41 c CA -0.853 55.346 56.329 -0.216 0.000 1.517 41 c CB -0.778 41.643 42.510 -0.147 0.000 2.206 41 c HN 0.672 nan 8.230 nan 0.000 0.486 42 Y N 2.680 122.765 120.300 -0.358 0.000 2.417 42 Y HA 0.528 5.077 4.550 -0.001 0.000 0.336 42 Y C 0.080 175.782 175.900 -0.331 0.000 0.961 42 Y CA -0.520 57.439 58.100 -0.234 0.000 1.215 42 Y CB 0.168 38.562 38.460 -0.110 0.000 1.120 42 Y HN 0.550 nan 8.280 nan 0.000 0.499 43 F N 1.240 121.309 119.950 0.199 0.000 2.379 43 F HA 0.660 5.186 4.527 -0.001 0.000 0.332 43 F C 0.329 176.194 175.800 0.109 0.000 1.096 43 F CA -0.678 57.401 58.000 0.132 0.000 1.105 43 F CB 1.530 40.631 39.000 0.169 0.000 1.189 43 F HN 0.208 nan 8.300 nan 0.000 0.515 44 T N 1.258 115.942 114.554 0.218 0.000 2.991 44 T HA 0.291 4.641 4.350 -0.000 0.000 0.303 44 T C -0.585 174.173 174.700 0.096 0.000 1.015 44 T CA -1.150 61.031 62.100 0.135 0.000 1.007 44 T CB 1.273 70.188 68.868 0.078 0.000 1.034 44 T HN 0.570 nan 8.240 nan 0.000 0.446 45 N N 1.407 120.157 118.700 0.082 0.000 2.782 45 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 45 N C 0.949 176.485 175.510 0.043 0.000 1.101 45 N CA 2.204 55.286 53.050 0.052 0.000 0.764 45 N CB -1.371 37.136 38.487 0.032 0.000 1.122 45 N HN 1.479 nan 8.380 nan 0.000 0.561 46 G N -1.490 107.353 108.800 0.071 0.000 2.833 46 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 46 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 46 G C 0.349 175.111 174.900 -0.230 0.000 1.412 46 G CA 0.369 45.466 45.100 -0.005 0.000 0.986 46 G HN 0.544 nan 8.290 nan 0.000 0.556 47 T N 1.405 115.774 114.554 -0.310 0.000 3.269 47 T HA 0.439 4.789 4.350 -0.000 0.000 0.269 47 T C 1.310 175.955 174.700 -0.092 0.000 0.993 47 T CA 0.967 62.885 62.100 -0.302 0.000 0.909 47 T CB 1.078 69.719 68.868 -0.379 0.000 1.115 47 T HN 0.492 nan 8.240 nan 0.000 0.543 48 Q N 1.902 121.678 119.800 -0.040 0.000 1.961 48 Q HA 0.201 4.541 4.340 -0.000 0.000 0.197 48 Q C 1.088 177.089 176.000 0.003 0.000 0.977 48 Q CA 1.065 56.862 55.803 -0.010 0.000 0.830 48 Q CB 0.351 29.091 28.738 0.004 0.000 0.896 48 Q HN 0.216 nan 8.270 nan 0.000 0.437 49 R N 0.985 121.496 120.500 0.017 0.000 2.337 49 R HA 0.321 4.661 4.340 -0.000 0.000 0.319 49 R C -1.207 175.097 176.300 0.007 0.000 0.954 49 R CA -0.472 55.634 56.100 0.010 0.000 0.840 49 R CB 0.531 30.834 30.300 0.005 0.000 1.164 49 R HN 0.260 nan 8.270 nan 0.000 0.472 50 I N 3.991 124.552 120.570 -0.015 0.000 2.392 50 I HA 0.432 4.602 4.170 -0.000 0.000 0.295 50 I C 0.087 176.167 176.117 -0.062 0.000 0.985 50 I CA -0.544 60.708 61.300 -0.079 0.000 1.221 50 I CB 1.363 39.336 38.000 -0.045 0.000 1.366 50 I HN 0.569 nan 8.210 nan 0.000 0.467 51 R N 5.150 125.601 120.500 -0.080 0.000 2.514 51 R HA 0.366 4.705 4.340 -0.000 0.000 0.296 51 R C -2.005 174.378 176.300 0.138 0.000 1.012 51 R CA -0.605 55.505 56.100 0.016 0.000 0.897 51 R CB 1.765 32.050 30.300 -0.025 0.000 1.184 51 R HN 0.545 nan 8.270 nan 0.000 0.440 52 Y N 4.242 124.541 120.300 -0.001 0.000 2.387 52 Y HA 0.611 5.161 4.550 -0.001 0.000 0.336 52 Y C -1.238 174.692 175.900 0.050 0.000 1.067 52 Y CA -0.432 57.699 58.100 0.052 0.000 1.114 52 Y CB 1.595 40.115 38.460 0.101 0.000 1.208 52 Y HN 0.286 nan 8.280 nan 0.000 0.458 53 V N 3.914 123.572 119.914 -0.428 0.000 2.932 53 V HA 0.553 4.673 4.120 -0.000 0.000 0.307 53 V C -0.920 174.910 176.094 -0.440 0.000 1.147 53 V CA -0.743 61.361 62.300 -0.328 0.000 0.951 53 V CB 2.344 34.136 31.823 -0.052 0.000 1.031 53 V HN 0.858 nan 8.190 nan 0.000 0.426 54 T N 1.129 115.581 114.554 -0.171 0.000 2.886 54 T HA 0.788 5.138 4.350 -0.000 0.000 0.292 54 T C -0.845 173.884 174.700 0.048 0.000 1.012 54 T CA -0.970 61.047 62.100 -0.138 0.000 0.982 54 T CB 1.954 70.893 68.868 0.118 0.000 1.018 54 T HN 0.631 nan 8.240 nan 0.000 0.451 55 R N 1.678 122.082 120.500 -0.159 0.000 2.480 55 R HA 0.481 4.821 4.340 -0.000 0.000 0.306 55 R C -1.525 174.779 176.300 0.006 0.000 0.958 55 R CA -0.876 55.241 56.100 0.029 0.000 0.861 55 R CB 1.574 31.847 30.300 -0.045 0.000 1.171 55 R HN 0.599 nan 8.270 nan 0.000 0.445 56 Y N 3.262 123.613 120.300 0.085 0.000 2.369 56 Y HA 0.423 4.973 4.550 -0.000 0.000 0.337 56 Y C 0.068 176.053 175.900 0.141 0.000 0.961 56 Y CA -0.911 57.282 58.100 0.155 0.000 1.186 56 Y CB 0.937 39.521 38.460 0.206 0.000 1.139 56 Y HN 0.380 nan 8.280 nan 0.000 0.494 57 I N 4.696 125.360 120.570 0.157 0.000 2.382 57 I HA 0.195 4.365 4.170 -0.000 0.000 0.286 57 I C -0.888 175.316 176.117 0.145 0.000 1.002 57 I CA -1.021 60.407 61.300 0.214 0.000 1.135 57 I CB 0.926 38.964 38.000 0.062 0.000 1.288 57 I HN 0.446 nan 8.210 nan 0.000 0.448 58 Y N 7.558 127.989 120.300 0.219 0.000 2.308 58 Y HA 0.384 4.933 4.550 -0.000 0.000 0.329 58 Y C 0.842 176.818 175.900 0.126 0.000 1.111 58 Y CA -0.280 57.914 58.100 0.157 0.000 1.179 58 Y CB 0.720 39.144 38.460 -0.060 0.000 1.201 58 Y HN 0.815 nan 8.280 nan 0.000 0.483 59 N N 2.825 121.142 118.700 -0.639 0.000 2.065 59 N HA -0.368 4.372 4.740 -0.000 0.000 0.169 59 N C 0.490 175.876 175.510 -0.206 0.000 0.608 59 N CA 2.583 55.291 53.050 -0.570 0.000 1.363 59 N CB -0.891 37.044 38.487 -0.921 0.000 1.390 59 N HN 0.839 nan 8.380 nan 0.000 0.417 60 R N 0.552 120.950 120.500 -0.169 0.000 2.566 60 R HA 0.226 4.566 4.340 -0.000 0.000 0.388 60 R C -1.178 175.107 176.300 -0.024 0.000 0.989 60 R CA -0.046 56.015 56.100 -0.064 0.000 1.164 60 R CB 0.339 30.610 30.300 -0.047 0.000 1.459 60 R HN 0.444 nan 8.270 nan 0.000 0.553 61 E N 1.637 121.827 120.200 -0.016 0.000 2.155 61 E HA 0.059 4.409 4.350 -0.000 0.000 0.264 61 E C -1.337 175.352 176.600 0.150 0.000 0.886 61 E CA -0.345 56.087 56.400 0.054 0.000 0.752 61 E CB 1.427 31.155 29.700 0.047 0.000 1.133 61 E HN 0.205 nan 8.360 nan 0.000 0.414 62 E N 4.115 124.405 120.200 0.150 0.000 2.415 62 E HA -0.092 4.258 4.350 -0.000 0.000 0.263 62 E C -0.263 176.516 176.600 0.298 0.000 0.995 62 E CA 0.226 56.754 56.400 0.213 0.000 0.915 62 E CB 0.368 30.141 29.700 0.122 0.000 0.951 62 E HN 0.639 nan 8.360 nan 0.000 0.449 63 Y N 2.739 123.128 120.300 0.149 0.000 2.652 63 Y HA 0.364 4.913 4.550 -0.001 0.000 0.275 63 Y C -0.285 175.679 175.900 0.105 0.000 1.133 63 Y CA -0.318 57.859 58.100 0.129 0.000 1.246 63 Y CB 0.242 38.796 38.460 0.156 0.000 1.334 63 Y HN 0.168 nan 8.280 nan 0.000 0.493 64 V N 2.667 122.321 119.914 -0.433 0.000 2.960 64 V HA 0.671 4.791 4.120 -0.000 0.000 0.315 64 V C -0.673 175.411 176.094 -0.016 0.000 1.087 64 V CA -0.985 61.113 62.300 -0.335 0.000 0.982 64 V CB 2.128 33.536 31.823 -0.692 0.000 1.039 64 V HN 0.386 nan 8.190 nan 0.000 0.437 65 R N 1.315 121.884 120.500 0.115 0.000 2.692 65 R HA 0.470 4.810 4.340 -0.000 0.000 0.269 65 R C -2.535 173.968 176.300 0.340 0.000 1.030 65 R CA -0.568 55.679 56.100 0.245 0.000 0.882 65 R CB 2.208 32.584 30.300 0.126 0.000 1.250 65 R HN 0.683 nan 8.270 nan 0.000 0.465 66 Y N 1.611 122.028 120.300 0.194 0.000 2.442 66 Y HA 0.477 5.027 4.550 -0.000 0.000 0.344 66 Y C -1.522 174.375 175.900 -0.004 0.000 0.976 66 Y CA -0.884 57.264 58.100 0.079 0.000 1.040 66 Y CB 1.946 40.439 38.460 0.054 0.000 1.228 66 Y HN 0.601 nan 8.280 nan 0.000 0.451 67 D N 2.523 122.400 120.400 -0.871 0.000 2.481 67 D HA 0.142 4.781 4.640 -0.000 0.000 0.244 67 D C 0.044 175.823 176.300 -0.868 0.000 1.057 67 D CA -0.128 53.474 54.000 -0.663 0.000 0.848 67 D CB 2.751 43.357 40.800 -0.323 0.000 1.388 67 D HN 0.648 nan 8.370 nan 0.000 0.475 68 S N 2.074 117.493 115.700 -0.468 0.000 2.515 68 S HA -0.095 4.374 4.470 -0.000 0.000 0.231 68 S C 0.738 175.247 174.600 -0.152 0.000 0.987 68 S CA 1.025 59.092 58.200 -0.221 0.000 0.936 68 S CB 0.147 63.343 63.200 -0.007 0.000 0.766 68 S HN 0.397 nan 8.310 nan 0.000 0.528 69 D N 0.140 120.430 120.400 -0.183 0.000 2.355 69 D HA 0.139 4.779 4.640 -0.000 0.000 0.206 69 D C 1.660 177.900 176.300 -0.101 0.000 1.010 69 D CA 0.445 54.375 54.000 -0.115 0.000 0.875 69 D CB 0.162 40.896 40.800 -0.110 0.000 0.966 69 D HN 0.309 nan 8.370 nan 0.000 0.512 70 V N -0.065 119.761 119.914 -0.147 0.000 3.235 70 V HA 0.164 4.283 4.120 -0.000 0.000 0.259 70 V C 1.796 177.872 176.094 -0.029 0.000 1.133 70 V CA 0.884 63.131 62.300 -0.088 0.000 1.128 70 V CB -0.392 31.372 31.823 -0.099 0.000 0.757 70 V HN 0.327 nan 8.190 nan 0.000 0.469 71 G N 1.797 110.579 108.800 -0.029 0.000 2.187 71 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.261 71 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.261 71 G C 0.074 175.127 174.900 0.254 0.000 1.000 71 G CA 0.986 46.165 45.100 0.132 0.000 0.718 71 G HN 0.842 nan 8.290 nan 0.000 0.519 72 E N -1.665 118.709 120.200 0.291 0.000 2.389 72 E HA 0.408 4.758 4.350 -0.000 0.000 0.281 72 E C -0.673 176.101 176.600 0.291 0.000 1.072 72 E CA -1.183 55.373 56.400 0.260 0.000 0.845 72 E CB 0.420 30.212 29.700 0.154 0.000 1.239 72 E HN 0.210 nan 8.360 nan 0.000 0.434 73 H N 1.875 121.168 119.070 0.371 0.000 3.046 73 H HA 0.244 4.799 4.556 -0.000 0.000 0.303 73 H C -0.286 175.128 175.328 0.144 0.000 1.002 73 H CA 0.303 56.536 56.048 0.308 0.000 1.460 73 H CB 0.539 30.471 29.762 0.284 0.000 1.493 73 H HN 0.251 nan 8.280 nan 0.000 0.559 74 R N 1.504 122.128 120.500 0.207 0.000 2.534 74 R HA 0.468 4.808 4.340 -0.000 0.000 0.301 74 R C -0.564 175.766 176.300 0.049 0.000 0.961 74 R CA -0.969 55.188 56.100 0.095 0.000 0.871 74 R CB 2.003 32.340 30.300 0.060 0.000 1.170 74 R HN 0.627 nan 8.270 nan 0.000 0.446 75 A N 2.823 125.646 122.820 0.005 0.000 2.376 75 A HA 0.088 4.408 4.320 -0.000 0.000 0.298 75 A C 1.077 178.678 177.584 0.028 0.000 1.271 75 A CA -0.349 51.679 52.037 -0.015 0.000 0.926 75 A CB 0.644 19.626 19.000 -0.030 0.000 1.141 75 A HN 0.666 nan 8.150 nan 0.000 0.539 76 V N 3.334 123.275 119.914 0.046 0.000 2.913 76 V HA -0.011 4.109 4.120 -0.000 0.000 0.260 76 V C 1.146 177.283 176.094 0.071 0.000 1.098 76 V CA 2.402 64.736 62.300 0.057 0.000 1.121 76 V CB -0.766 31.096 31.823 0.066 0.000 0.714 76 V HN 1.071 nan 8.190 nan 0.000 0.487 77 T N -4.295 110.317 114.554 0.097 0.000 2.883 77 T HA 0.427 4.776 4.350 -0.000 0.000 0.296 77 T C 0.276 175.030 174.700 0.089 0.000 1.117 77 T CA -0.312 61.847 62.100 0.099 0.000 1.006 77 T CB 1.713 70.660 68.868 0.132 0.000 1.191 77 T HN -0.013 nan 8.240 nan 0.000 0.508 78 E N -0.320 119.919 120.200 0.066 0.000 2.418 78 E HA 0.132 4.482 4.350 -0.000 0.000 0.197 78 E C 1.284 177.915 176.600 0.052 0.000 1.026 78 E CA 0.131 56.559 56.400 0.046 0.000 0.862 78 E CB -0.271 29.447 29.700 0.029 0.000 0.799 78 E HN 0.542 nan 8.360 nan 0.000 0.518 79 L N -0.748 120.526 121.223 0.084 0.000 2.713 79 L HA 0.244 4.584 4.340 -0.000 0.000 0.245 79 L C 0.852 177.810 176.870 0.147 0.000 1.169 79 L CA 0.624 55.507 54.840 0.073 0.000 0.962 79 L CB 0.059 42.159 42.059 0.068 0.000 1.161 79 L HN 0.095 nan 8.230 nan 0.000 0.427 80 G N -1.519 107.374 108.800 0.155 0.000 5.284 80 G HA2 0.090 4.049 3.960 -0.000 0.000 0.236 80 G HA3 0.090 4.049 3.960 -0.000 0.000 0.236 80 G C 1.032 175.914 174.900 -0.029 0.000 0.870 80 G CA -0.354 44.858 45.100 0.187 0.000 0.724 80 G HN 0.259 nan 8.290 nan 0.000 0.336 81 R N 0.691 121.171 120.500 -0.033 0.000 2.062 81 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 81 R C -0.537 175.686 176.300 -0.128 0.000 1.136 81 R CA 1.391 57.450 56.100 -0.068 0.000 0.948 81 R CB -1.137 29.140 30.300 -0.038 0.000 0.845 81 R HN 0.203 nan 8.270 nan 0.000 0.430 82 P HA -0.195 nan 4.420 nan 0.000 0.217 82 P C 0.470 177.607 177.300 -0.273 0.000 1.162 82 P CA 1.616 64.620 63.100 -0.160 0.000 0.901 82 P CB -0.088 31.526 31.700 -0.143 0.000 0.793 83 D N -1.126 119.008 120.400 -0.443 0.000 2.144 83 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 83 D C 1.993 177.552 176.300 -1.235 0.000 0.984 83 D CA 1.560 54.942 54.000 -1.030 0.000 0.834 83 D CB -0.923 39.142 40.800 -1.226 0.000 0.955 83 D HN 0.099 nan 8.370 nan 0.000 0.465 84 A N 1.292 123.710 122.820 -0.669 0.000 1.845 84 A HA -0.217 4.102 4.320 -0.000 0.000 0.215 84 A C 2.087 179.573 177.584 -0.163 0.000 1.195 84 A CA 1.607 53.428 52.037 -0.360 0.000 0.616 84 A CB -0.689 18.213 19.000 -0.163 0.000 0.832 84 A HN 0.199 nan 8.150 nan 0.000 0.443 85 E N -1.718 118.417 120.200 -0.109 0.000 2.085 85 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 85 E C 1.922 178.555 176.600 0.054 0.000 0.994 85 E CA 1.627 58.022 56.400 -0.009 0.000 0.801 85 E CB -0.333 29.364 29.700 -0.005 0.000 0.743 85 E HN 0.751 nan 8.360 nan 0.000 0.453 86 Y N -0.158 120.058 120.300 -0.140 0.000 2.314 86 Y HA -0.169 4.380 4.550 -0.000 0.000 0.293 86 Y C 1.481 177.440 175.900 0.098 0.000 1.129 86 Y CA 0.944 59.014 58.100 -0.050 0.000 1.201 86 Y CB -0.066 38.341 38.460 -0.089 0.000 0.999 86 Y HN 0.097 nan 8.280 nan 0.000 0.541 87 W N 0.315 121.544 121.300 -0.119 0.000 2.678 87 W HA 0.019 4.678 4.660 -0.001 0.000 0.256 87 W C 1.237 177.700 176.519 -0.094 0.000 1.280 87 W CA 0.431 57.631 57.345 -0.241 0.000 1.345 87 W CB -0.734 28.463 29.460 -0.439 0.000 1.118 87 W HN 0.174 nan 8.180 nan 0.000 0.629 88 N N -0.716 118.081 118.700 0.161 0.000 2.205 88 N HA -0.051 4.689 4.740 -0.000 0.000 0.201 88 N C 1.604 177.151 175.510 0.062 0.000 1.128 88 N CA 0.858 53.995 53.050 0.146 0.000 0.867 88 N CB 0.142 38.726 38.487 0.162 0.000 0.996 88 N HN 0.042 nan 8.380 nan 0.000 0.503 89 S N -0.356 115.354 115.700 0.016 0.000 2.478 89 S HA 0.108 4.577 4.470 -0.000 0.000 0.222 89 S C 0.731 175.307 174.600 -0.040 0.000 1.008 89 S CA 0.165 58.367 58.200 0.004 0.000 0.928 89 S CB 0.224 63.448 63.200 0.041 0.000 0.781 89 S HN 0.005 nan 8.310 nan 0.000 0.518 90 Q N 1.661 121.399 119.800 -0.103 0.000 2.314 90 Q HA 0.386 4.726 4.340 -0.000 0.000 0.259 90 Q C -2.236 173.732 176.000 -0.052 0.000 0.951 90 Q CA -2.291 53.447 55.803 -0.108 0.000 0.909 90 Q CB 1.426 30.036 28.738 -0.213 0.000 1.236 90 Q HN 0.154 nan 8.270 nan 0.000 0.444 91 P HA -0.146 nan 4.420 nan 0.000 0.219 91 P C 1.078 178.363 177.300 -0.024 0.000 1.150 91 P CA 0.948 64.039 63.100 -0.015 0.000 0.814 91 P CB 0.514 32.209 31.700 -0.009 0.000 0.787 92 E N -0.133 120.045 120.200 -0.036 0.000 2.051 92 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 92 E C 1.835 178.405 176.600 -0.050 0.000 0.991 92 E CA 1.137 57.513 56.400 -0.040 0.000 0.799 92 E CB -0.437 29.237 29.700 -0.043 0.000 0.748 92 E HN 0.146 nan 8.360 nan 0.000 0.449 93 I N 0.311 120.840 120.570 -0.067 0.000 2.233 93 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 93 I C 2.447 178.547 176.117 -0.028 0.000 1.093 93 I CA 0.236 61.488 61.300 -0.080 0.000 1.380 93 I CB -0.251 37.669 38.000 -0.134 0.000 1.067 93 I HN 0.213 nan 8.210 nan 0.000 0.413 94 L N 1.098 122.325 121.223 0.006 0.000 1.955 94 L HA -0.229 4.110 4.340 -0.000 0.000 0.213 94 L C 2.556 179.407 176.870 -0.031 0.000 1.072 94 L CA 2.000 56.855 54.840 0.025 0.000 0.755 94 L CB -0.793 41.293 42.059 0.044 0.000 0.888 94 L HN 0.152 nan 8.230 nan 0.000 0.432 95 E N -0.387 119.801 120.200 -0.020 0.000 2.147 95 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 95 E C 2.357 178.937 176.600 -0.035 0.000 1.005 95 E CA 1.228 57.614 56.400 -0.022 0.000 0.810 95 E CB -0.332 29.359 29.700 -0.014 0.000 0.736 95 E HN 0.360 nan 8.360 nan 0.000 0.460 96 R N 0.499 120.975 120.500 -0.041 0.000 2.070 96 R HA -0.098 4.242 4.340 -0.000 0.000 0.233 96 R C 2.249 178.517 176.300 -0.053 0.000 1.137 96 R CA 1.823 57.897 56.100 -0.044 0.000 0.945 96 R CB -0.864 29.408 30.300 -0.046 0.000 0.845 96 R HN 0.153 nan 8.270 nan 0.000 0.430 97 T N 1.151 115.660 114.554 -0.076 0.000 2.652 97 T HA -0.190 4.159 4.350 -0.000 0.000 0.267 97 T C 1.887 176.507 174.700 -0.133 0.000 1.039 97 T CA 1.714 63.742 62.100 -0.119 0.000 1.153 97 T CB -0.327 68.356 68.868 -0.309 0.000 0.863 97 T HN 0.361 nan 8.240 nan 0.000 0.428 98 R N 1.120 121.528 120.500 -0.154 0.000 2.133 98 R HA -0.206 4.134 4.340 -0.000 0.000 0.245 98 R C 2.500 178.817 176.300 0.029 0.000 1.137 98 R CA 1.936 58.041 56.100 0.008 0.000 0.947 98 R CB -0.610 29.702 30.300 0.020 0.000 0.865 98 R HN 0.409 nan 8.270 nan 0.000 0.437 99 A N 0.702 123.511 122.820 -0.018 0.000 2.121 99 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 99 A C 1.704 179.238 177.584 -0.083 0.000 1.154 99 A CA 1.324 53.342 52.037 -0.032 0.000 0.679 99 A CB -0.371 18.610 19.000 -0.032 0.000 0.795 99 A HN 0.562 nan 8.150 nan 0.000 0.458 100 E N -0.471 119.645 120.200 -0.139 0.000 2.209 100 E HA -0.215 4.134 4.350 -0.000 0.000 0.196 100 E C 1.795 178.101 176.600 -0.489 0.000 0.993 100 E CA 1.082 57.300 56.400 -0.304 0.000 0.819 100 E CB -0.339 29.137 29.700 -0.374 0.000 0.745 100 E HN 0.716 nan 8.360 nan 0.000 0.477 101 L N 0.900 121.894 121.223 -0.382 0.000 2.191 101 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 101 L C 1.759 178.576 176.870 -0.088 0.000 1.103 101 L CA 1.411 56.101 54.840 -0.251 0.000 0.769 101 L CB 0.095 42.140 42.059 -0.022 0.000 0.908 101 L HN 0.007 nan 8.230 nan 0.000 0.438 102 D N -1.143 119.224 120.400 -0.054 0.000 2.320 102 D HA -0.089 4.551 4.640 -0.000 0.000 0.228 102 D C 2.088 178.416 176.300 0.046 0.000 0.978 102 D CA 1.836 55.847 54.000 0.019 0.000 0.905 102 D CB -0.005 40.801 40.800 0.010 0.000 1.051 102 D HN 0.419 nan 8.370 nan 0.000 0.471 103 T N -1.071 113.475 114.554 -0.014 0.000 2.977 103 T HA -0.043 4.307 4.350 -0.000 0.000 0.271 103 T C 1.832 176.582 174.700 0.084 0.000 1.105 103 T CA 0.909 62.993 62.100 -0.026 0.000 1.116 103 T CB -0.095 68.732 68.868 -0.068 0.000 0.878 103 T HN -0.076 nan 8.240 nan 0.000 0.509 104 V N -0.277 119.673 119.914 0.060 0.000 3.669 104 V HA 0.105 4.225 4.120 -0.000 0.000 0.203 104 V C 2.773 178.970 176.094 0.172 0.000 1.149 104 V CA 0.117 62.484 62.300 0.112 0.000 1.346 104 V CB -0.860 30.946 31.823 -0.029 0.000 1.510 104 V HN 0.457 nan 8.190 nan 0.000 0.506 105 c N 0.895 119.553 118.600 0.097 0.000 2.323 105 c HA -0.292 4.278 4.570 -0.000 0.000 0.276 105 c C 2.883 177.231 174.090 0.430 0.000 1.151 105 c CA 2.418 58.902 56.329 0.258 0.000 1.789 105 c CB -1.174 41.378 42.510 0.071 0.000 1.921 105 c HN 0.627 nan 8.230 nan 0.000 0.417 106 R N -0.271 120.420 120.500 0.319 0.000 2.091 106 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 106 R C 2.246 178.734 176.300 0.313 0.000 1.136 106 R CA 2.332 58.626 56.100 0.323 0.000 0.959 106 R CB -0.660 29.756 30.300 0.192 0.000 0.856 106 R HN 0.820 nan 8.270 nan 0.000 0.437 107 H N 1.084 120.254 119.070 0.168 0.000 2.280 107 H HA -0.135 4.420 4.556 -0.000 0.000 0.294 107 H C 1.663 177.095 175.328 0.173 0.000 1.064 107 H CA 2.562 58.696 56.048 0.144 0.000 1.208 107 H CB -0.579 29.240 29.762 0.095 0.000 1.365 107 H HN 0.247 nan 8.280 nan 0.000 0.511 108 N N -0.348 118.280 118.700 -0.120 0.000 2.132 108 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 108 N C 1.898 177.367 175.510 -0.068 0.000 1.015 108 N CA 1.526 54.475 53.050 -0.168 0.000 0.864 108 N CB -0.945 37.538 38.487 -0.006 0.000 1.006 108 N HN 0.449 nan 8.380 nan 0.000 0.430 109 Y N 1.921 122.195 120.300 -0.044 0.000 2.049 109 Y HA -0.185 4.364 4.550 -0.001 0.000 0.277 109 Y C 2.178 178.032 175.900 -0.077 0.000 1.143 109 Y CA 1.795 59.805 58.100 -0.150 0.000 1.115 109 Y CB -0.451 37.888 38.460 -0.202 0.000 0.975 109 Y HN 0.140 nan 8.280 nan 0.000 0.487 110 E N -0.538 119.849 120.200 0.312 0.000 2.204 110 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 110 E C 1.850 178.578 176.600 0.214 0.000 0.990 110 E CA 0.654 57.208 56.400 0.258 0.000 0.821 110 E CB -0.297 29.551 29.700 0.246 0.000 0.750 110 E HN 0.628 nan 8.360 nan 0.000 0.477 111 G N 1.310 110.191 108.800 0.135 0.000 2.722 111 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.201 111 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.201 111 G C -1.372 173.500 174.900 -0.045 0.000 1.926 111 G CA -0.120 45.106 45.100 0.210 0.000 0.872 111 G HN -0.006 nan 8.290 nan 0.000 0.581 112 P HA -0.153 nan 4.420 nan 0.000 0.214 112 P C 1.802 178.965 177.300 -0.229 0.000 1.172 112 P CA 1.779 64.769 63.100 -0.182 0.000 0.925 112 P CB 0.027 31.665 31.700 -0.105 0.000 0.793 113 E N -0.932 119.132 120.200 -0.228 0.000 2.038 113 E HA -0.145 4.204 4.350 -0.000 0.000 0.195 113 E C 2.009 178.409 176.600 -0.333 0.000 1.000 113 E CA 1.541 57.766 56.400 -0.292 0.000 0.803 113 E CB -1.757 27.684 29.700 -0.432 0.000 0.750 113 E HN 0.253 nan 8.360 nan 0.000 0.448 114 T N 0.711 115.047 114.554 -0.363 0.000 3.025 114 T HA -0.107 4.242 4.350 -0.000 0.000 0.270 114 T C 1.018 175.469 174.700 -0.415 0.000 1.126 114 T CA 0.901 62.791 62.100 -0.351 0.000 1.105 114 T CB -0.150 68.575 68.868 -0.238 0.000 0.884 114 T HN 0.287 nan 8.240 nan 0.000 0.522 115 H N -1.172 117.662 119.070 -0.393 0.000 2.923 115 H HA 0.294 4.849 4.556 -0.000 0.000 0.268 115 H C 1.571 176.706 175.328 -0.321 0.000 1.148 115 H CA 0.177 55.971 56.048 -0.423 0.000 1.146 115 H CB 1.011 30.267 29.762 -0.843 0.000 1.607 115 H HN 0.226 nan 8.280 nan 0.000 0.566 116 T N -0.656 113.797 114.554 -0.168 0.000 3.349 116 T HA -0.044 4.305 4.350 -0.000 0.000 0.169 116 T C 2.149 176.782 174.700 -0.112 0.000 0.938 116 T CA 1.064 63.071 62.100 -0.156 0.000 1.017 116 T CB -0.306 68.449 68.868 -0.189 0.000 1.476 116 T HN 0.286 nan 8.240 nan 0.000 0.327 117 S N 1.576 117.226 115.700 -0.083 0.000 2.356 117 S HA -0.008 4.462 4.470 -0.000 0.000 0.223 117 S C 2.147 176.840 174.600 0.155 0.000 1.032 117 S CA 1.535 59.791 58.200 0.094 0.000 1.005 117 S CB -1.112 62.235 63.200 0.245 0.000 0.867 117 S HN 0.464 nan 8.310 nan 0.000 0.449 118 L N 1.961 123.182 121.223 -0.002 0.000 1.990 118 L HA -0.112 4.228 4.340 -0.000 0.000 0.213 118 L C 2.004 178.887 176.870 0.021 0.000 1.072 118 L CA 1.753 56.577 54.840 -0.027 0.000 0.755 118 L CB -0.506 41.447 42.059 -0.176 0.000 0.889 118 L HN 0.500 nan 8.230 nan 0.000 0.432 119 R N 0.592 121.080 120.500 -0.019 0.000 3.570 119 R HA 0.280 4.620 4.340 -0.000 0.000 0.233 119 R C -0.209 176.116 176.300 0.043 0.000 1.492 119 R CA -0.253 55.849 56.100 0.004 0.000 1.504 119 R CB -0.003 30.270 30.300 -0.046 0.000 1.314 119 R HN 0.113 nan 8.270 nan 0.000 0.687 120 R N 3.292 123.864 120.500 0.121 0.000 2.514 120 R HA 0.308 4.648 4.340 -0.000 0.000 0.296 120 R C -1.426 175.004 176.300 0.216 0.000 1.012 120 R CA -0.669 55.523 56.100 0.154 0.000 0.897 120 R CB 1.305 31.712 30.300 0.179 0.000 1.184 120 R HN 0.282 nan 8.270 nan 0.000 0.440 121 L N 2.281 123.601 121.223 0.162 0.000 2.313 121 L HA 0.632 4.972 4.340 -0.000 0.000 0.268 121 L C -0.283 176.693 176.870 0.177 0.000 1.010 121 L CA -0.697 54.242 54.840 0.165 0.000 0.814 121 L CB 1.785 43.926 42.059 0.138 0.000 1.304 121 L HN 0.713 nan 8.230 nan 0.000 0.441 122 E N 1.520 121.834 120.200 0.190 0.000 2.313 122 E HA 0.126 4.476 4.350 -0.000 0.000 0.280 122 E C -0.866 175.851 176.600 0.195 0.000 0.898 122 E CA -0.601 55.915 56.400 0.195 0.000 0.803 122 E CB 2.231 32.077 29.700 0.243 0.000 1.286 122 E HN 0.496 nan 8.360 nan 0.000 0.401 123 Q N 3.731 123.615 119.800 0.139 0.000 2.315 123 Q HA 0.163 4.503 4.340 -0.000 0.000 0.289 123 Q C -2.389 173.694 176.000 0.138 0.000 1.044 123 Q CA -0.786 55.082 55.803 0.109 0.000 0.920 123 Q CB 0.411 29.194 28.738 0.075 0.000 1.214 123 Q HN 0.075 nan 8.270 nan 0.000 0.392 124 P HA 0.225 nan 4.420 nan 0.000 0.294 124 P C -0.926 176.394 177.300 0.033 0.000 1.294 124 P CA -0.601 62.537 63.100 0.064 0.000 0.827 124 P CB 0.828 32.395 31.700 -0.221 0.000 0.992 125 N N 2.449 121.193 118.700 0.072 0.000 2.500 125 N HA 0.192 4.931 4.740 -0.000 0.000 0.236 125 N C -0.355 175.164 175.510 0.014 0.000 1.022 125 N CA -0.282 52.794 53.050 0.043 0.000 0.935 125 N CB 0.870 39.394 38.487 0.061 0.000 1.147 125 N HN 0.164 nan 8.380 nan 0.000 0.512 126 V N 2.054 121.956 119.914 -0.019 0.000 2.432 126 V HA 0.335 4.454 4.120 -0.000 0.000 0.275 126 V C 0.382 176.461 176.094 -0.024 0.000 1.043 126 V CA -0.651 61.623 62.300 -0.045 0.000 0.925 126 V CB 1.528 33.304 31.823 -0.078 0.000 0.985 126 V HN 0.296 nan 8.190 nan 0.000 0.466 127 V N 7.224 127.122 119.914 -0.025 0.000 2.612 127 V HA 0.578 4.698 4.120 -0.000 0.000 0.301 127 V C -0.535 175.546 176.094 -0.021 0.000 1.059 127 V CA -0.333 61.961 62.300 -0.009 0.000 0.886 127 V CB 1.681 33.506 31.823 0.005 0.000 1.007 127 V HN 0.756 nan 8.190 nan 0.000 0.426 128 I N 6.329 126.889 120.570 -0.017 0.000 2.577 128 I HA 0.810 4.980 4.170 -0.000 0.000 0.300 128 I C 0.396 176.449 176.117 -0.106 0.000 0.990 128 I CA 0.249 61.530 61.300 -0.031 0.000 1.283 128 I CB 1.979 39.980 38.000 0.002 0.000 1.411 128 I HN 0.959 nan 8.210 nan 0.000 0.515 129 S N 4.230 119.837 115.700 -0.154 0.000 2.656 129 S HA 0.668 5.138 4.470 -0.000 0.000 0.265 129 S C -1.323 173.137 174.600 -0.233 0.000 1.132 129 S CA -0.994 57.083 58.200 -0.204 0.000 0.819 129 S CB 1.271 64.412 63.200 -0.098 0.000 1.119 129 S HN 0.326 nan 8.310 nan 0.000 0.476 130 L N 0.933 122.028 121.223 -0.214 0.000 2.286 130 L HA 0.976 5.316 4.340 -0.000 0.000 0.265 130 L C 0.207 176.998 176.870 -0.132 0.000 1.012 130 L CA 0.003 54.724 54.840 -0.199 0.000 0.818 130 L CB 1.971 43.907 42.059 -0.206 0.000 1.337 130 L HN 1.031 nan 8.230 nan 0.000 0.438 140 N N 0.760 119.470 118.700 0.016 0.000 3.116 140 N HA 0.432 5.172 4.740 -0.000 0.000 0.244 140 N C -1.693 173.754 175.510 -0.104 0.000 1.485 140 N CA -0.618 52.373 53.050 -0.098 0.000 0.884 140 N CB 2.223 40.651 38.487 -0.099 0.000 1.415 140 N HN 0.105 nan 8.380 nan 0.000 0.524 141 T N 0.519 114.983 114.554 -0.151 0.000 3.172 141 T HA 0.353 4.703 4.350 -0.000 0.000 0.320 141 T C -1.295 173.267 174.700 -0.229 0.000 1.085 141 T CA -0.448 61.542 62.100 -0.182 0.000 1.052 141 T CB 0.936 69.731 68.868 -0.122 0.000 1.107 141 T HN 0.427 nan 8.240 nan 0.000 0.458 142 L N 3.630 124.632 121.223 -0.367 0.000 2.433 142 L HA 0.362 4.702 4.340 -0.000 0.000 0.275 142 L C -0.157 176.656 176.870 -0.094 0.000 1.128 142 L CA 0.229 54.836 54.840 -0.388 0.000 0.875 142 L CB 0.485 42.058 42.059 -0.810 0.000 1.171 142 L HN 0.449 nan 8.230 nan 0.000 0.463 143 V N 3.461 123.405 119.914 0.049 0.000 2.398 143 V HA 0.298 4.417 4.120 -0.000 0.000 0.286 143 V C -0.235 175.998 176.094 0.232 0.000 1.026 143 V CA -0.669 61.730 62.300 0.165 0.000 0.868 143 V CB 1.645 33.494 31.823 0.044 0.000 0.982 143 V HN 0.865 nan 8.190 nan 0.000 0.443 144 c N 6.065 124.812 118.600 0.245 0.000 2.291 144 c HA 0.659 5.229 4.570 -0.000 0.000 0.322 144 c C 0.644 174.713 174.090 -0.036 0.000 1.205 144 c CA -0.657 55.663 56.329 -0.013 0.000 1.495 144 c CB -0.360 41.892 42.510 -0.430 0.000 2.127 144 c HN 0.957 nan 8.230 nan 0.000 0.452 145 S N 5.398 121.088 115.700 -0.017 0.000 2.457 145 S HA 0.722 5.191 4.470 -0.000 0.000 0.289 145 S C -0.540 174.056 174.600 -0.007 0.000 1.163 145 S CA -0.577 57.626 58.200 0.005 0.000 1.078 145 S CB 1.146 64.362 63.200 0.027 0.000 0.987 145 S HN 0.699 nan 8.310 nan 0.000 0.482 146 V N 3.068 122.986 119.914 0.008 0.000 2.483 146 V HA 0.835 4.954 4.120 -0.000 0.000 0.295 146 V C 0.364 176.579 176.094 0.202 0.000 1.035 146 V CA -0.541 61.752 62.300 -0.012 0.000 0.896 146 V CB 1.153 32.856 31.823 -0.199 0.000 0.986 146 V HN 1.152 nan 8.190 nan 0.000 0.447 147 T N -0.715 113.991 114.554 0.254 0.000 2.894 147 T HA 0.560 4.910 4.350 -0.000 0.000 0.309 147 T C -1.074 173.875 174.700 0.415 0.000 1.208 147 T CA -0.632 61.689 62.100 0.367 0.000 1.016 147 T CB 1.898 70.872 68.868 0.177 0.000 1.192 147 T HN 0.666 nan 8.240 nan 0.000 0.491 148 D N 0.620 121.192 120.400 0.286 0.000 2.760 148 D HA -0.113 4.527 4.640 -0.000 0.000 0.244 148 D C -0.603 175.874 176.300 0.294 0.000 1.123 148 D CA 1.068 55.174 54.000 0.177 0.000 0.719 148 D CB -1.891 38.989 40.800 0.134 0.000 1.045 148 D HN 0.674 nan 8.370 nan 0.000 0.426 149 F N -2.112 117.931 119.950 0.154 0.000 2.547 149 F HA 0.520 5.047 4.527 -0.000 0.000 0.316 149 F C -0.150 175.822 175.800 0.288 0.000 1.121 149 F CA -1.626 56.474 58.000 0.166 0.000 0.911 149 F CB 1.037 40.093 39.000 0.092 0.000 1.179 149 F HN -0.070 nan 8.300 nan 0.000 0.443 150 Y N 4.137 124.558 120.300 0.203 0.000 2.867 150 Y HA 0.456 5.006 4.550 -0.000 0.000 0.351 150 Y C -2.608 173.414 175.900 0.202 0.000 1.046 150 Y CA -1.879 56.334 58.100 0.189 0.000 1.520 150 Y CB 0.042 38.599 38.460 0.162 0.000 1.337 150 Y HN 0.429 nan 8.280 nan 0.000 0.525 151 P HA 0.388 nan 4.420 nan 0.000 0.294 151 P C -0.159 176.939 177.300 -0.337 0.000 1.323 151 P CA -0.287 62.631 63.100 -0.303 0.000 1.015 151 P CB 2.328 33.920 31.700 -0.180 0.000 1.392 152 A N 2.111 124.727 122.820 -0.339 0.000 1.836 152 A HA -0.044 4.276 4.320 -0.000 0.000 0.212 152 A C 0.986 178.401 177.584 -0.282 0.000 1.243 152 A CA 1.245 53.077 52.037 -0.342 0.000 0.620 152 A CB -1.209 17.658 19.000 -0.221 0.000 0.889 152 A HN 0.531 nan 8.150 nan 0.000 0.463 153 K N -0.672 119.612 120.400 -0.193 0.000 2.181 153 K HA 0.481 4.801 4.320 -0.000 0.000 0.239 153 K C -0.019 176.499 176.600 -0.136 0.000 1.073 153 K CA 0.209 56.407 56.287 -0.148 0.000 0.839 153 K CB 0.089 32.520 32.500 -0.116 0.000 1.116 153 K HN 0.770 nan 8.250 nan 0.000 0.518 154 I N -1.373 119.118 120.570 -0.132 0.000 2.397 154 I HA 0.063 4.233 4.170 -0.000 0.000 0.311 154 I C -1.966 174.061 176.117 -0.150 0.000 2.151 154 I CA -0.548 60.651 61.300 -0.168 0.000 0.931 154 I CB 1.282 39.140 38.000 -0.236 0.000 1.653 154 I HN 0.481 nan 8.210 nan 0.000 0.634 155 K N 4.943 125.245 120.400 -0.163 0.000 2.443 155 K HA 0.734 5.054 4.320 -0.000 0.000 0.252 155 K C -1.635 174.857 176.600 -0.179 0.000 0.933 155 K CA -0.566 55.632 56.287 -0.148 0.000 0.792 155 K CB 2.529 34.950 32.500 -0.132 0.000 1.185 155 K HN 0.284 nan 8.250 nan 0.000 0.425 156 V N 4.226 124.050 119.914 -0.150 0.000 2.349 156 V HA 0.428 4.548 4.120 -0.000 0.000 0.284 156 V C -0.423 175.604 176.094 -0.111 0.000 1.014 156 V CA -0.869 61.330 62.300 -0.168 0.000 0.826 156 V CB 1.127 32.831 31.823 -0.199 0.000 1.009 156 V HN 0.631 nan 8.190 nan 0.000 0.431 157 R N 3.011 123.490 120.500 -0.034 0.000 2.460 157 R HA 0.423 4.763 4.340 -0.000 0.000 0.303 157 R C -1.310 175.155 176.300 0.275 0.000 0.968 157 R CA -0.515 55.673 56.100 0.146 0.000 0.889 157 R CB 2.136 32.624 30.300 0.314 0.000 1.123 157 R HN 0.601 nan 8.270 nan 0.000 0.455 158 W N 2.530 123.953 121.300 0.205 0.000 2.351 158 W HA 0.331 4.991 4.660 -0.000 0.000 0.311 158 W C -0.487 176.202 176.519 0.284 0.000 1.168 158 W CA -0.275 57.216 57.345 0.243 0.000 1.200 158 W CB 0.844 30.364 29.460 0.100 0.000 1.221 158 W HN 0.364 nan 8.180 nan 0.000 0.519 159 F N 3.142 123.382 119.950 0.482 0.000 2.546 159 F HA 0.494 5.021 4.527 -0.000 0.000 0.320 159 F C 0.859 176.881 175.800 0.371 0.000 1.076 159 F CA -1.230 56.965 58.000 0.325 0.000 0.928 159 F CB 1.510 40.636 39.000 0.209 0.000 1.189 159 F HN 0.241 nan 8.300 nan 0.000 0.465 160 R N 0.696 121.448 120.500 0.419 0.000 1.557 160 R HA 0.295 4.634 4.340 -0.000 0.000 0.106 160 R C -0.054 176.343 176.300 0.161 0.000 1.616 160 R CA -0.152 56.130 56.100 0.303 0.000 1.892 160 R CB -0.080 30.340 30.300 0.200 0.000 1.185 160 R HN 0.515 nan 8.270 nan 0.000 0.608 161 N N 0.882 119.613 118.700 0.051 0.000 3.243 161 N HA 0.120 4.860 4.740 -0.000 0.000 0.310 161 N C 0.385 175.945 175.510 0.083 0.000 1.313 161 N CA 0.815 53.879 53.050 0.023 0.000 1.204 161 N CB 0.448 38.914 38.487 -0.036 0.000 1.483 161 N HN 0.756 nan 8.380 nan 0.000 0.553 162 G N 0.458 109.361 108.800 0.173 0.000 2.258 162 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.233 162 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.233 162 G C 0.049 175.129 174.900 0.299 0.000 1.006 162 G CA -0.383 44.847 45.100 0.218 0.000 0.620 162 G HN 0.477 nan 8.290 nan 0.000 0.511 163 Q N 0.951 120.868 119.800 0.195 0.000 2.322 163 Q HA 0.445 4.785 4.340 -0.000 0.000 0.256 163 Q C 0.027 176.002 176.000 -0.042 0.000 0.960 163 Q CA -0.367 55.491 55.803 0.091 0.000 0.934 163 Q CB 1.429 30.198 28.738 0.050 0.000 1.200 163 Q HN 0.503 nan 8.270 nan 0.000 0.435 164 E N 2.889 122.899 120.200 -0.317 0.000 2.463 164 E HA -0.102 4.248 4.350 -0.000 0.000 0.248 164 E C -0.581 175.842 176.600 -0.296 0.000 1.106 164 E CA -0.077 55.876 56.400 -0.744 0.000 0.946 164 E CB 0.383 29.594 29.700 -0.815 0.000 0.971 164 E HN 0.315 nan 8.360 nan 0.000 0.478 165 E N 2.861 122.964 120.200 -0.163 0.000 2.354 165 E HA 0.136 4.486 4.350 -0.000 0.000 0.269 165 E C -0.801 175.779 176.600 -0.034 0.000 1.036 165 E CA 0.052 56.431 56.400 -0.035 0.000 0.876 165 E CB 1.016 30.746 29.700 0.050 0.000 1.009 165 E HN 0.469 nan 8.360 nan 0.000 0.416 166 T N 1.449 115.987 114.554 -0.026 0.000 4.341 166 T HA 0.319 4.669 4.350 -0.000 0.000 0.215 166 T C 0.120 174.814 174.700 -0.011 0.000 0.947 166 T CA 0.032 62.126 62.100 -0.010 0.000 1.470 166 T CB -1.088 67.763 68.868 -0.028 0.000 0.786 166 T HN 0.247 nan 8.240 nan 0.000 0.603 167 V N -2.316 117.589 119.914 -0.016 0.000 3.177 167 V HA 0.608 4.728 4.120 -0.000 0.000 0.219 167 V C 1.976 178.055 176.094 -0.025 0.000 1.344 167 V CA 0.827 63.116 62.300 -0.019 0.000 1.324 167 V CB -0.545 31.265 31.823 -0.022 0.000 1.165 167 V HN 0.475 nan 8.190 nan 0.000 0.510 168 G N 2.024 110.795 108.800 -0.047 0.000 3.327 168 G HA2 0.348 4.308 3.960 -0.000 0.000 0.240 168 G HA3 0.348 4.308 3.960 -0.000 0.000 0.240 168 G C 0.480 175.342 174.900 -0.063 0.000 1.222 168 G CA 0.699 45.762 45.100 -0.062 0.000 0.871 168 G HN 0.844 nan 8.290 nan 0.000 0.525 169 V N 0.363 120.265 119.914 -0.020 0.000 2.408 169 V HA 0.668 4.787 4.120 -0.000 0.000 0.267 169 V C 0.139 176.264 176.094 0.051 0.000 1.047 169 V CA -0.902 61.423 62.300 0.042 0.000 0.937 169 V CB 0.372 32.274 31.823 0.132 0.000 0.999 169 V HN 0.227 nan 8.190 nan 0.000 0.472 170 S N 3.607 119.342 115.700 0.058 0.000 2.786 170 S HA 0.883 5.352 4.470 -0.000 0.000 0.307 170 S C -0.013 174.629 174.600 0.070 0.000 1.121 170 S CA -0.269 57.959 58.200 0.047 0.000 0.975 170 S CB 1.769 64.984 63.200 0.025 0.000 1.220 170 S HN 1.486 nan 8.310 nan 0.000 0.550 171 S N -0.802 114.927 115.700 0.048 0.000 2.556 171 S HA 0.578 5.047 4.470 -0.000 0.000 0.271 171 S C 0.005 174.626 174.600 0.035 0.000 1.135 171 S CA -0.077 58.150 58.200 0.045 0.000 0.858 171 S CB 1.361 64.579 63.200 0.031 0.000 1.114 171 S HN 1.106 nan 8.310 nan 0.000 0.468 172 T N 0.226 114.802 114.554 0.037 0.000 3.085 172 T HA 0.362 4.712 4.350 -0.000 0.000 0.264 172 T C 0.255 174.973 174.700 0.030 0.000 1.019 172 T CA 0.334 62.453 62.100 0.032 0.000 0.910 172 T CB -0.486 68.404 68.868 0.036 0.000 1.059 172 T HN 1.079 nan 8.240 nan 0.000 0.542 173 Q N 1.137 120.954 119.800 0.028 0.000 2.892 173 Q HA -0.130 4.210 4.340 -0.000 0.000 0.141 173 Q C -1.369 174.655 176.000 0.039 0.000 1.497 173 Q CA -0.438 55.379 55.803 0.023 0.000 0.364 173 Q CB -0.595 28.154 28.738 0.019 0.000 0.582 173 Q HN 0.323 nan 8.270 nan 0.000 0.321 174 L N 4.961 126.201 121.223 0.029 0.000 2.543 174 L HA 0.191 4.531 4.340 -0.000 0.000 0.285 174 L C 0.786 177.710 176.870 0.089 0.000 1.236 174 L CA 1.216 56.089 54.840 0.056 0.000 0.871 174 L CB -0.041 41.981 42.059 -0.061 0.000 1.121 174 L HN 0.579 nan 8.230 nan 0.000 0.501 175 I N 3.866 124.520 120.570 0.140 0.000 2.436 175 I HA 0.314 4.483 4.170 -0.000 0.000 0.289 175 I C 0.430 176.638 176.117 0.151 0.000 1.010 175 I CA -0.634 60.732 61.300 0.110 0.000 1.098 175 I CB 1.957 39.993 38.000 0.061 0.000 1.266 175 I HN 0.516 nan 8.210 nan 0.000 0.434 176 R N 5.344 125.897 120.500 0.088 0.000 2.210 176 R HA 0.223 4.563 4.340 -0.000 0.000 0.338 176 R C 0.520 176.711 176.300 -0.182 0.000 1.062 176 R CA 0.067 56.093 56.100 -0.123 0.000 0.902 176 R CB 0.316 30.562 30.300 -0.090 0.000 1.050 176 R HN 0.685 nan 8.270 nan 0.000 0.461 177 N N 2.147 120.690 118.700 -0.262 0.000 2.309 177 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 177 N C 1.021 176.435 175.510 -0.161 0.000 1.018 177 N CA 0.969 53.915 53.050 -0.173 0.000 0.876 177 N CB 0.172 38.558 38.487 -0.168 0.000 0.972 177 N HN 0.912 nan 8.380 nan 0.000 0.434 178 G N 0.887 109.545 108.800 -0.235 0.000 2.279 178 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.223 178 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.223 178 G C -0.038 174.799 174.900 -0.105 0.000 1.015 178 G CA 0.312 45.306 45.100 -0.176 0.000 0.621 178 G HN 0.524 nan 8.290 nan 0.000 0.506 179 D N -0.643 119.715 120.400 -0.071 0.000 3.058 179 D HA 0.304 4.944 4.640 -0.000 0.000 0.272 179 D C 0.391 176.760 176.300 0.116 0.000 1.350 179 D CA -0.874 53.167 54.000 0.067 0.000 0.863 179 D CB -0.922 39.884 40.800 0.010 0.000 1.064 179 D HN 0.561 nan 8.370 nan 0.000 0.488 180 W N 0.699 121.801 121.300 -0.330 0.000 5.121 180 W HA -0.230 4.430 4.660 -0.000 0.000 0.372 180 W C -0.146 176.175 176.519 -0.329 0.000 1.394 180 W CA 0.843 57.914 57.345 -0.456 0.000 0.885 180 W CB -2.752 26.379 29.460 -0.549 0.000 2.520 180 W HN 0.299 nan 8.180 nan 0.000 1.455 181 T N -3.483 110.863 114.554 -0.347 0.000 2.843 181 T HA 0.819 5.169 4.350 -0.000 0.000 0.302 181 T C -0.700 173.575 174.700 -0.708 0.000 1.232 181 T CA -1.105 60.799 62.100 -0.326 0.000 1.009 181 T CB 2.357 71.151 68.868 -0.125 0.000 1.254 181 T HN -0.118 nan 8.240 nan 0.000 0.504 182 F N 0.361 119.963 119.950 -0.580 0.000 2.618 182 F HA 0.771 5.298 4.527 -0.000 0.000 0.332 182 F C 0.186 175.689 175.800 -0.496 0.000 1.061 182 F CA -0.842 56.763 58.000 -0.659 0.000 0.974 182 F CB 2.309 40.725 39.000 -0.973 0.000 1.310 182 F HN 0.753 nan 8.300 nan 0.000 0.491 183 Q N 1.590 121.432 119.800 0.070 0.000 2.284 183 Q HA 0.701 5.040 4.340 -0.000 0.000 0.269 183 Q C -2.310 173.822 176.000 0.220 0.000 1.026 183 Q CA -0.650 55.270 55.803 0.194 0.000 0.831 183 Q CB 2.878 31.672 28.738 0.092 0.000 1.322 183 Q HN 0.700 nan 8.270 nan 0.000 0.419 184 V N 3.998 124.059 119.914 0.246 0.000 3.087 184 V HA 0.657 4.776 4.120 -0.000 0.000 0.306 184 V C -2.193 173.962 176.094 0.100 0.000 1.187 184 V CA -0.629 61.766 62.300 0.158 0.000 0.999 184 V CB 2.347 34.272 31.823 0.169 0.000 1.049 184 V HN 0.812 nan 8.190 nan 0.000 0.431 185 L N 4.722 125.986 121.223 0.069 0.000 2.365 185 L HA 0.727 5.067 4.340 -0.000 0.000 0.273 185 L C -0.524 176.382 176.870 0.060 0.000 1.000 185 L CA -0.302 54.572 54.840 0.056 0.000 0.819 185 L CB 2.129 44.220 42.059 0.054 0.000 1.284 185 L HN 0.518 nan 8.230 nan 0.000 0.418 186 V N 4.612 124.569 119.914 0.073 0.000 2.325 186 V HA 0.441 4.561 4.120 -0.000 0.000 0.280 186 V C 0.131 176.415 176.094 0.316 0.000 1.016 186 V CA -0.441 61.935 62.300 0.127 0.000 0.818 186 V CB 1.136 32.964 31.823 0.008 0.000 1.019 186 V HN 0.722 nan 8.190 nan 0.000 0.434 187 M N 4.788 124.535 119.600 0.245 0.000 2.369 187 M HA 0.682 5.162 4.480 -0.000 0.000 0.291 187 M C -0.732 175.637 176.300 0.115 0.000 1.178 187 M CA -0.388 55.037 55.300 0.207 0.000 0.996 187 M CB 1.303 33.936 32.600 0.056 0.000 1.472 187 M HN 0.459 nan 8.290 nan 0.000 0.496 188 L N 0.033 121.124 121.223 -0.220 0.000 2.482 188 L HA 0.409 4.748 4.340 -0.000 0.000 0.263 188 L C 0.258 176.891 176.870 -0.395 0.000 0.957 188 L CA -0.170 54.365 54.840 -0.508 0.000 0.836 188 L CB 1.736 42.997 42.059 -1.330 0.000 1.324 188 L HN 0.676 nan 8.230 nan 0.000 0.406 189 E N 3.310 123.346 120.200 -0.275 0.000 1.998 189 E HA 0.023 4.372 4.350 -0.000 0.000 0.195 189 E C 0.170 176.629 176.600 -0.235 0.000 0.994 189 E CA 0.933 57.214 56.400 -0.198 0.000 0.835 189 E CB -0.132 29.496 29.700 -0.121 0.000 0.786 189 E HN 0.669 nan 8.360 nan 0.000 0.467 190 M N 1.801 121.273 119.600 -0.212 0.000 3.946 190 M HA -0.146 4.333 4.480 -0.000 0.000 0.201 190 M C -0.120 176.093 176.300 -0.145 0.000 1.522 190 M CA 0.805 56.000 55.300 -0.175 0.000 1.067 190 M CB -1.786 30.640 32.600 -0.290 0.000 1.382 190 M HN 0.127 nan 8.290 nan 0.000 0.241 191 T N 4.085 118.619 114.554 -0.032 0.000 2.723 191 T HA 0.594 4.944 4.350 -0.000 0.000 0.297 191 T C -1.916 172.843 174.700 0.098 0.000 0.925 191 T CA -1.517 60.588 62.100 0.010 0.000 1.030 191 T CB 0.646 69.531 68.868 0.030 0.000 0.905 191 T HN 0.491 nan 8.240 nan 0.000 0.502 192 P HA 0.220 nan 4.420 nan 0.000 0.268 192 P C -0.557 176.896 177.300 0.255 0.000 1.208 192 P CA -0.422 62.903 63.100 0.375 0.000 0.777 192 P CB 0.670 32.686 31.700 0.527 0.000 0.875 193 R N 1.340 121.975 120.500 0.225 0.000 2.531 193 R HA 0.237 4.576 4.340 -0.000 0.000 0.293 193 R C 0.086 176.403 176.300 0.029 0.000 1.124 193 R CA -0.884 55.277 56.100 0.102 0.000 0.945 193 R CB 1.782 32.123 30.300 0.069 0.000 1.195 193 R HN 0.525 nan 8.270 nan 0.000 0.433 194 R N 0.847 121.351 120.500 0.006 0.000 2.457 194 R HA -0.226 4.114 4.340 -0.000 0.000 0.274 194 R C 0.756 177.003 176.300 -0.089 0.000 0.935 194 R CA 2.444 58.504 56.100 -0.066 0.000 1.115 194 R CB 0.060 30.334 30.300 -0.044 0.000 0.860 194 R HN 0.979 nan 8.270 nan 0.000 0.426 195 G N 2.723 111.438 108.800 -0.142 0.000 2.313 195 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.215 195 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.215 195 G C -0.363 174.439 174.900 -0.164 0.000 1.023 195 G CA 0.159 45.182 45.100 -0.128 0.000 0.626 195 G HN 0.647 nan 8.290 nan 0.000 0.503 196 E N 0.634 120.708 120.200 -0.210 0.000 2.331 196 E HA 0.478 4.828 4.350 -0.000 0.000 0.272 196 E C 0.161 176.524 176.600 -0.396 0.000 1.036 196 E CA -0.072 56.138 56.400 -0.317 0.000 0.864 196 E CB 2.262 31.695 29.700 -0.446 0.000 1.035 196 E HN 0.802 nan 8.360 nan 0.000 0.408 197 V N 0.760 120.477 119.914 -0.328 0.000 2.304 197 V HA 0.355 4.475 4.120 -0.000 0.000 0.278 197 V C -0.911 175.142 176.094 -0.068 0.000 1.018 197 V CA -0.885 61.306 62.300 -0.181 0.000 0.814 197 V CB -0.719 31.051 31.823 -0.089 0.000 1.021 197 V HN 0.502 nan 8.190 nan 0.000 0.440 198 Y N 2.705 123.189 120.300 0.307 0.000 2.300 198 Y HA 0.696 5.245 4.550 -0.001 0.000 0.328 198 Y C 1.156 177.312 175.900 0.426 0.000 1.270 198 Y CA -0.163 58.179 58.100 0.402 0.000 1.352 198 Y CB 1.686 40.428 38.460 0.469 0.000 1.286 198 Y HN 0.771 nan 8.280 nan 0.000 0.536 199 T N -0.760 114.169 114.554 0.625 0.000 3.071 199 T HA 0.266 4.615 4.350 -0.000 0.000 0.311 199 T C -1.305 173.528 174.700 0.223 0.000 1.042 199 T CA -0.801 61.508 62.100 0.348 0.000 1.028 199 T CB 0.588 69.540 68.868 0.139 0.000 1.068 199 T HN 0.796 nan 8.240 nan 0.000 0.451 200 c N 3.893 122.465 118.600 -0.048 0.000 2.415 200 c HA 0.488 5.058 4.570 -0.000 0.000 0.369 200 c C 0.336 174.343 174.090 -0.139 0.000 1.279 200 c CA -0.248 55.869 56.329 -0.353 0.000 1.886 200 c CB -1.311 40.851 42.510 -0.579 0.000 2.468 200 c HN 1.085 nan 8.230 nan 0.000 0.553 201 H N 4.348 123.299 119.070 -0.199 0.000 2.504 201 H HA 0.638 5.194 4.556 -0.001 0.000 0.322 201 H C -0.977 174.265 175.328 -0.142 0.000 1.055 201 H CA -0.564 55.394 56.048 -0.150 0.000 1.231 201 H CB 1.091 30.798 29.762 -0.091 0.000 1.417 201 H HN 0.570 nan 8.280 nan 0.000 0.472 202 V N 4.993 124.962 119.914 0.092 0.000 2.555 202 V HA 0.245 4.365 4.120 -0.000 0.000 0.302 202 V C -0.317 175.731 176.094 -0.076 0.000 1.038 202 V CA -0.817 61.431 62.300 -0.086 0.000 0.887 202 V CB 1.878 33.620 31.823 -0.136 0.000 0.991 202 V HN 0.833 nan 8.190 nan 0.000 0.434 203 E N 1.058 121.169 120.200 -0.149 0.000 2.212 203 E HA 0.372 4.722 4.350 -0.000 0.000 0.268 203 E C -0.243 176.330 176.600 -0.046 0.000 0.902 203 E CA -1.055 55.292 56.400 -0.088 0.000 0.779 203 E CB 0.965 30.590 29.700 -0.124 0.000 1.172 203 E HN 0.815 nan 8.360 nan 0.000 0.409 204 H N 3.282 122.310 119.070 -0.071 0.000 1.668 204 H HA -0.132 4.424 4.556 -0.001 0.000 0.334 204 H C -1.778 173.526 175.328 -0.041 0.000 0.820 204 H CA 0.131 56.151 56.048 -0.047 0.000 1.102 204 H CB -0.269 29.473 29.762 -0.033 0.000 1.531 204 H HN 0.319 nan 8.280 nan 0.000 0.283 205 P HA 0.144 nan 4.420 nan 0.000 0.266 205 P C 0.337 177.623 177.300 -0.023 0.000 1.381 205 P CA 0.873 63.872 63.100 -0.169 0.000 0.940 205 P CB 0.577 32.177 31.700 -0.167 0.000 1.435 206 S N -1.061 114.720 115.700 0.134 0.000 1.540 206 S HA 0.065 4.535 4.470 -0.000 0.000 0.173 206 S C -0.033 174.727 174.600 0.267 0.000 0.670 206 S CA -0.252 58.076 58.200 0.213 0.000 1.643 206 S CB -1.003 62.277 63.200 0.134 0.000 0.977 206 S HN 0.155 nan 8.310 nan 0.000 0.367 207 L N -0.805 120.585 121.223 0.278 0.000 2.397 207 L HA 0.782 5.121 4.340 -0.000 0.000 0.251 207 L C -1.310 175.562 176.870 0.004 0.000 1.064 207 L CA -1.147 53.745 54.840 0.087 0.000 0.859 207 L CB 1.623 43.712 42.059 0.050 0.000 1.468 207 L HN -0.040 nan 8.230 nan 0.000 0.411 208 K N 0.812 121.170 120.400 -0.070 0.000 2.901 208 K HA 0.464 4.784 4.320 -0.000 0.000 0.199 208 K C -0.859 175.723 176.600 -0.029 0.000 1.140 208 K CA -0.136 56.104 56.287 -0.079 0.000 1.030 208 K CB 0.877 33.296 32.500 -0.134 0.000 1.437 208 K HN 0.653 nan 8.250 nan 0.000 0.552 209 S N 1.014 116.713 115.700 -0.002 0.000 2.630 209 S HA 0.151 4.621 4.470 -0.000 0.000 0.173 209 S C -2.662 171.946 174.600 0.014 0.000 1.048 209 S CA -0.980 57.220 58.200 0.000 0.000 1.172 209 S CB 0.403 63.599 63.200 -0.007 0.000 1.638 209 S HN 0.292 nan 8.310 nan 0.000 0.429 210 P HA -0.143 nan 4.420 nan 0.000 0.250 210 P C -0.075 177.246 177.300 0.036 0.000 1.095 210 P CA 0.600 63.758 63.100 0.097 0.000 0.774 210 P CB 0.065 31.908 31.700 0.237 0.000 0.678 211 I N 2.794 123.383 120.570 0.031 0.000 2.575 211 I HA 0.180 4.349 4.170 -0.000 0.000 0.285 211 I C -0.220 175.875 176.117 -0.038 0.000 1.085 211 I CA 0.380 61.672 61.300 -0.013 0.000 1.403 211 I CB 0.793 38.780 38.000 -0.021 0.000 1.409 211 I HN 0.171 nan 8.210 nan 0.000 0.557 212 T N 6.650 121.154 114.554 -0.083 0.000 2.848 212 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 212 T C -0.823 173.834 174.700 -0.072 0.000 0.995 212 T CA -0.379 61.645 62.100 -0.127 0.000 0.970 212 T CB 1.719 70.464 68.868 -0.204 0.000 0.976 212 T HN 0.350 nan 8.240 nan 0.000 0.441 213 V N 4.065 123.947 119.914 -0.054 0.000 2.409 213 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 213 V C 0.202 176.336 176.094 0.066 0.000 1.020 213 V CA -0.845 61.456 62.300 0.001 0.000 0.848 213 V CB 1.541 33.360 31.823 -0.007 0.000 0.990 213 V HN 0.841 nan 8.190 nan 0.000 0.430 214 E N 2.854 123.114 120.200 0.100 0.000 2.292 214 E HA 0.458 4.808 4.350 -0.000 0.000 0.258 214 E C -1.213 175.587 176.600 0.333 0.000 1.115 214 E CA -0.673 55.830 56.400 0.172 0.000 0.929 214 E CB 1.897 31.649 29.700 0.087 0.000 1.161 214 E HN 0.623 nan 8.360 nan 0.000 0.453 215 W N 2.290 123.661 121.300 0.117 0.000 2.275 215 W HA 0.120 4.779 4.660 -0.001 0.000 0.285 215 W C -0.483 176.109 176.519 0.122 0.000 1.057 215 W CA -0.416 57.012 57.345 0.138 0.000 0.978 215 W CB 0.121 29.709 29.460 0.213 0.000 0.807 215 W HN 0.513 nan 8.180 nan 0.000 0.254 216 K N 3.964 124.108 120.400 -0.426 0.000 3.290 216 K HA 0.867 5.186 4.320 -0.000 0.000 0.271 216 K C 1.025 177.119 176.600 -0.844 0.000 1.071 216 K CA 0.076 56.068 56.287 -0.491 0.000 1.609 216 K CB -0.623 31.719 32.500 -0.263 0.000 2.191 216 K HN 0.867 nan 8.250 nan 0.000 0.698 217 A N 0.000 122.516 122.820 -0.506 0.000 2.254 217 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 217 A CA 0.000 51.788 52.037 -0.415 0.000 0.836 217 A CB 0.000 18.752 19.000 -0.414 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486