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 3jyg_1_F DATA FIRST_RESID 0 DATA SEQUENCE SLIYQIAKEF DFCYGHRVWS QELNPDFSLD PCLSCRHLHG HQGKVIVHLE DATA SEQUENCE SRELQRGXVT DFAHLNWFKR FIDEVLDHRF IIDIDDPLFP TLLPHFADKS DATA SEQUENCE ALVWXEEGYA RVDFERIKGE SSPILELYES FVVVRFVPTS ESIASWLLEL DATA SEQUENCE LRSRIQPLGV KVSSVEFLET PKSRARVYNE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.567 174.600 -0.055 0.000 1.055 0 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 0 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 1 L N 1.201 122.382 121.223 -0.071 0.000 2.307 1 L HA 0.650 4.990 4.340 -0.000 0.000 0.282 1 L C -0.714 176.002 176.870 -0.257 0.000 1.051 1 L CA -0.796 53.912 54.840 -0.219 0.000 0.804 1 L CB 1.112 42.981 42.059 -0.317 0.000 1.197 1 L HN 0.612 nan 8.230 nan 0.000 0.431 2 I N 2.243 122.616 120.570 -0.328 0.000 2.465 2 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 2 I C -1.162 174.768 176.117 -0.312 0.000 1.014 2 I CA -0.621 60.563 61.300 -0.193 0.000 1.093 2 I CB 1.746 39.703 38.000 -0.070 0.000 1.267 2 I HN 0.374 nan 8.210 nan 0.000 0.431 3 Y N 4.521 124.831 120.300 0.016 0.000 2.352 3 Y HA 0.528 5.078 4.550 -0.001 0.000 0.339 3 Y C -0.034 175.879 175.900 0.021 0.000 0.992 3 Y CA -0.585 57.524 58.100 0.015 0.000 1.100 3 Y CB 1.445 39.906 38.460 0.002 0.000 1.192 3 Y HN 0.454 nan 8.280 nan 0.000 0.458 4 Q N 3.734 123.625 119.800 0.152 0.000 2.433 4 Q HA 0.750 5.090 4.340 -0.000 0.000 0.279 4 Q C -1.111 174.952 176.000 0.106 0.000 1.105 4 Q CA -1.223 54.656 55.803 0.126 0.000 0.815 4 Q CB 3.401 32.222 28.738 0.139 0.000 1.403 4 Q HN 0.748 nan 8.270 nan 0.000 0.435 5 I N -2.214 118.397 120.570 0.069 0.000 2.785 5 I HA 0.976 5.146 4.170 -0.000 0.000 0.302 5 I C -1.222 174.943 176.117 0.081 0.000 1.069 5 I CA -1.056 60.285 61.300 0.067 0.000 1.045 5 I CB 2.226 40.132 38.000 -0.157 0.000 1.236 5 I HN 0.579 nan 8.210 nan 0.000 0.429 6 A N 4.104 126.984 122.820 0.100 0.000 2.422 6 A HA 0.771 5.091 4.320 -0.000 0.000 0.302 6 A C -1.063 176.510 177.584 -0.018 0.000 1.041 6 A CA -0.726 51.234 52.037 -0.128 0.000 0.708 6 A CB 1.771 20.486 19.000 -0.474 0.000 1.257 6 A HN 0.823 nan 8.150 nan 0.000 0.414 7 K N 1.473 121.829 120.400 -0.072 0.000 2.371 7 K HA 0.501 4.820 4.320 -0.000 0.000 0.251 7 K C -0.950 175.434 176.600 -0.362 0.000 0.934 7 K CA -0.388 55.774 56.287 -0.208 0.000 0.798 7 K CB 1.644 34.043 32.500 -0.168 0.000 1.204 7 K HN 0.819 nan 8.250 nan 0.000 0.427 8 E N 2.796 122.687 120.200 -0.516 0.000 2.204 8 E HA 0.346 4.696 4.350 -0.000 0.000 0.276 8 E C -1.149 175.031 176.600 -0.699 0.000 0.974 8 E CA -0.645 55.518 56.400 -0.394 0.000 0.815 8 E CB 1.203 30.764 29.700 -0.231 0.000 1.119 8 E HN 0.260 nan 8.360 nan 0.000 0.393 9 F N 1.302 121.283 119.950 0.052 0.000 2.557 9 F HA 0.267 4.794 4.527 -0.000 0.000 0.316 9 F C -0.117 175.741 175.800 0.096 0.000 1.141 9 F CA -1.017 57.024 58.000 0.068 0.000 0.922 9 F CB 1.667 40.719 39.000 0.087 0.000 1.194 9 F HN 0.204 nan 8.300 nan 0.000 0.443 10 D N 3.791 124.315 120.400 0.206 0.000 2.163 10 D HA 0.569 5.208 4.640 -0.000 0.000 0.248 10 D C -0.770 175.704 176.300 0.291 0.000 1.035 10 D CA -0.009 54.083 54.000 0.153 0.000 0.872 10 D CB 2.516 43.340 40.800 0.040 0.000 1.183 10 D HN 0.370 nan 8.370 nan 0.000 0.445 11 F N -0.724 119.255 119.950 0.048 0.000 2.686 11 F HA 0.521 5.048 4.527 -0.000 0.000 0.311 11 F C -1.038 174.829 175.800 0.111 0.000 1.128 11 F CA -1.565 56.475 58.000 0.067 0.000 0.946 11 F CB 0.637 39.667 39.000 0.049 0.000 1.336 11 F HN 0.403 nan 8.300 nan 0.000 0.457 12 C N 2.104 121.419 119.300 0.025 0.000 2.411 12 C HA 0.989 5.449 4.460 -0.000 0.000 0.330 12 C C -1.074 173.965 174.990 0.082 0.000 1.224 12 C CA -0.787 58.161 59.018 -0.118 0.000 1.770 12 C CB 0.341 27.928 27.740 -0.256 0.000 2.297 12 C HN 1.237 nan 8.230 nan 0.000 0.507 13 Y N 0.602 120.808 120.300 -0.155 0.000 2.638 13 Y HA 0.822 5.372 4.550 -0.000 0.000 0.335 13 Y C -0.226 175.610 175.900 -0.107 0.000 1.155 13 Y CA -0.768 57.309 58.100 -0.037 0.000 1.046 13 Y CB 0.753 39.305 38.460 0.154 0.000 1.303 13 Y HN 1.103 nan 8.280 nan 0.000 0.460 14 G N 0.252 108.992 108.800 -0.099 0.000 2.434 14 G HA2 0.651 4.611 3.960 -0.000 0.000 0.330 14 G HA3 0.651 4.611 3.960 -0.000 0.000 0.330 14 G C -1.494 173.021 174.900 -0.642 0.000 1.155 14 G CA -0.457 44.486 45.100 -0.262 0.000 0.917 14 G HN 1.324 nan 8.290 nan 0.000 0.493 15 H N -1.623 116.925 119.070 -0.869 0.000 2.887 15 H HA 0.741 5.297 4.556 -0.000 0.000 0.290 15 H C -0.895 174.180 175.328 -0.423 0.000 1.429 15 H CA -1.319 54.197 56.048 -0.887 0.000 1.137 15 H CB 1.336 30.969 29.762 -0.215 0.000 1.824 15 H HN 0.740 nan 8.280 nan 0.000 0.520 16 R N 0.748 121.057 120.500 -0.317 0.000 2.740 16 R HA 0.586 4.926 4.340 -0.000 0.000 0.273 16 R C -1.933 174.195 176.300 -0.286 0.000 0.998 16 R CA -1.089 54.829 56.100 -0.304 0.000 0.900 16 R CB 2.239 32.618 30.300 0.131 0.000 1.223 16 R HN 0.326 nan 8.270 nan 0.000 0.466 17 V N 4.387 124.173 119.914 -0.214 0.000 2.284 17 V HA 0.097 4.217 4.120 -0.000 0.000 0.260 17 V C 1.102 177.183 176.094 -0.022 0.000 1.084 17 V CA -0.652 61.578 62.300 -0.118 0.000 0.894 17 V CB 0.080 31.852 31.823 -0.084 0.000 1.119 17 V HN 0.895 nan 8.190 nan 0.000 0.484 18 W N 3.634 124.939 121.300 0.008 0.000 2.465 18 W HA -0.091 4.569 4.660 -0.000 0.000 0.268 18 W C 1.213 177.749 176.519 0.029 0.000 1.242 18 W CA 1.009 58.373 57.345 0.032 0.000 1.248 18 W CB -0.695 28.795 29.460 0.051 0.000 1.118 18 W HN 0.686 nan 8.180 nan 0.000 0.587 19 S N 0.016 115.386 115.700 -0.550 0.000 2.540 19 S HA 0.017 4.487 4.470 -0.000 0.000 0.218 19 S C 0.815 175.259 174.600 -0.261 0.000 0.977 19 S CA -0.388 57.462 58.200 -0.584 0.000 0.918 19 S CB -0.448 62.010 63.200 -1.237 0.000 0.806 19 S HN 0.358 nan 8.310 nan 0.000 0.496 20 Q N 1.692 121.391 119.800 -0.168 0.000 2.320 20 Q HA -0.024 4.316 4.340 -0.000 0.000 0.311 20 Q C -0.825 175.141 176.000 -0.057 0.000 1.083 20 Q CA 0.898 56.643 55.803 -0.096 0.000 1.001 20 Q CB 0.238 28.943 28.738 -0.055 0.000 1.074 20 Q HN 0.527 nan 8.270 nan 0.000 0.379 21 E N 4.167 124.337 120.200 -0.051 0.000 2.222 21 E HA 0.473 4.823 4.350 -0.000 0.000 0.267 21 E C -1.006 175.587 176.600 -0.012 0.000 0.884 21 E CA -0.668 55.718 56.400 -0.023 0.000 0.764 21 E CB 1.624 31.310 29.700 -0.023 0.000 1.169 21 E HN 0.551 nan 8.360 nan 0.000 0.413 22 L N 2.146 123.373 121.223 0.007 0.000 2.342 22 L HA 0.428 4.768 4.340 -0.000 0.000 0.271 22 L C -0.230 176.668 176.870 0.047 0.000 1.008 22 L CA -1.096 53.759 54.840 0.025 0.000 0.818 22 L CB 1.549 43.627 42.059 0.031 0.000 1.296 22 L HN 0.421 nan 8.230 nan 0.000 0.427 23 N N 3.069 121.816 118.700 0.079 0.000 2.462 23 N HA 0.250 4.990 4.740 -0.000 0.000 0.242 23 N C -2.067 173.550 175.510 0.178 0.000 1.010 23 N CA -2.022 51.113 53.050 0.141 0.000 0.939 23 N CB 1.670 40.273 38.487 0.193 0.000 1.127 23 N HN 0.231 nan 8.380 nan 0.000 0.509 24 P HA 0.022 nan 4.420 nan 0.000 0.226 24 P C 0.344 177.667 177.300 0.039 0.000 1.153 24 P CA 0.638 63.781 63.100 0.071 0.000 0.777 24 P CB 0.516 32.241 31.700 0.041 0.000 0.794 25 D N -1.216 119.201 120.400 0.028 0.000 2.218 25 D HA -0.115 4.525 4.640 -0.000 0.000 0.204 25 D C 1.337 177.439 176.300 -0.331 0.000 0.976 25 D CA 1.193 55.092 54.000 -0.168 0.000 0.853 25 D CB -0.461 40.183 40.800 -0.260 0.000 0.939 25 D HN 0.251 nan 8.370 nan 0.000 0.481 26 F N 0.070 120.023 119.950 0.005 0.000 2.453 26 F HA 0.031 4.558 4.527 -0.000 0.000 0.284 26 F C 2.530 178.334 175.800 0.006 0.000 1.065 26 F CA 0.447 58.450 58.000 0.006 0.000 1.411 26 F CB -0.363 38.641 39.000 0.005 0.000 1.131 26 F HN -0.135 nan 8.300 nan 0.000 0.582 27 S N -0.315 115.495 115.700 0.183 0.000 2.461 27 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 27 S C 1.396 176.029 174.600 0.056 0.000 1.005 27 S CA 0.775 59.036 58.200 0.102 0.000 0.942 27 S CB -0.012 63.237 63.200 0.082 0.000 0.776 27 S HN 0.199 nan 8.310 nan 0.000 0.514 28 L N -0.048 121.197 121.223 0.035 0.000 4.423 28 L HA -0.148 4.192 4.340 -0.000 0.000 0.380 28 L C -0.034 176.845 176.870 0.015 0.000 0.737 28 L CA 1.938 56.784 54.840 0.010 0.000 2.597 28 L CB -1.929 40.133 42.059 0.005 0.000 0.969 28 L HN 0.599 nan 8.230 nan 0.000 0.664 29 D N 0.190 120.604 120.400 0.024 0.000 2.391 29 D HA 0.482 5.122 4.640 -0.000 0.000 0.245 29 D C -1.681 174.635 176.300 0.027 0.000 1.069 29 D CA -1.586 52.428 54.000 0.023 0.000 0.831 29 D CB 2.286 43.100 40.800 0.023 0.000 1.204 29 D HN 0.031 nan 8.370 nan 0.000 0.503 30 P HA 0.068 nan 4.420 nan 0.000 0.240 30 P C 0.870 178.183 177.300 0.022 0.000 1.190 30 P CA -0.241 62.875 63.100 0.027 0.000 0.781 30 P CB -0.085 31.631 31.700 0.027 0.000 0.931 31 C N 1.954 121.267 119.300 0.022 0.000 2.592 31 C HA 0.024 4.484 4.460 -0.000 0.000 0.408 31 C C 1.280 176.259 174.990 -0.019 0.000 1.436 31 C CA -0.323 58.705 59.018 0.017 0.000 1.595 31 C CB -1.814 25.949 27.740 0.040 0.000 2.487 31 C HN 0.154 nan 8.230 nan 0.000 0.610 32 L N 7.628 128.822 121.223 -0.049 0.000 2.583 32 L HA 0.111 4.451 4.340 -0.000 0.000 0.239 32 L C 1.907 178.623 176.870 -0.257 0.000 1.347 32 L CA 0.026 54.809 54.840 -0.096 0.000 1.246 32 L CB -0.464 41.560 42.059 -0.059 0.000 1.496 32 L HN 0.977 nan 8.230 nan 0.000 0.413 33 S N -1.752 113.805 115.700 -0.239 0.000 2.419 33 S HA -0.211 4.259 4.470 -0.000 0.000 0.235 33 S C 1.773 176.192 174.600 -0.302 0.000 1.019 33 S CA 0.766 58.751 58.200 -0.359 0.000 0.982 33 S CB -0.409 62.746 63.200 -0.075 0.000 0.789 33 S HN 0.670 nan 8.310 nan 0.000 0.490 34 C N 1.778 120.993 119.300 -0.141 0.000 2.449 34 C HA 0.217 4.676 4.460 -0.000 0.000 0.283 34 C C 2.741 177.775 174.990 0.073 0.000 1.453 34 C CA 0.246 59.281 59.018 0.028 0.000 1.779 34 C CB -1.458 26.333 27.740 0.085 0.000 1.779 34 C HN 0.600 nan 8.230 nan 0.000 0.546 35 R N -0.828 119.631 120.500 -0.068 0.000 2.236 35 R HA 0.027 4.367 4.340 -0.000 0.000 0.208 35 R C 0.260 176.632 176.300 0.119 0.000 1.036 35 R CA 0.271 56.384 56.100 0.021 0.000 1.001 35 R CB -0.226 30.079 30.300 0.007 0.000 0.896 35 R HN 0.720 nan 8.270 nan 0.000 0.464 36 H N 0.548 119.727 119.070 0.182 0.000 2.790 36 H HA 0.090 4.646 4.556 -0.000 0.000 0.358 36 H C 0.159 175.672 175.328 0.309 0.000 1.103 36 H CA -0.729 55.440 56.048 0.201 0.000 1.426 36 H CB 0.786 30.633 29.762 0.142 0.000 1.424 36 H HN -0.067 nan 8.280 nan 0.000 0.599 37 L N 5.041 126.489 121.223 0.376 0.000 2.513 37 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 37 L C 0.783 177.867 176.870 0.356 0.000 1.187 37 L CA 0.413 55.460 54.840 0.346 0.000 0.895 37 L CB -0.280 41.929 42.059 0.249 0.000 1.147 37 L HN 0.812 nan 8.230 nan 0.000 0.483 38 H N 2.063 121.260 119.070 0.213 0.000 3.870 38 H HA 0.798 5.354 4.556 -0.000 0.000 0.354 38 H C -0.482 174.826 175.328 -0.034 0.000 1.614 38 H CA -0.382 55.704 56.048 0.063 0.000 1.119 38 H CB 1.616 31.376 29.762 -0.003 0.000 1.548 38 H HN 0.510 nan 8.280 nan 0.000 0.751 39 G N -0.913 107.736 108.800 -0.252 0.000 2.608 39 G HA2 0.498 4.458 3.960 -0.000 0.000 0.291 39 G HA3 0.498 4.458 3.960 -0.000 0.000 0.291 39 G C -2.073 172.320 174.900 -0.845 0.000 1.425 39 G CA -0.605 44.181 45.100 -0.523 0.000 0.787 39 G HN 0.784 nan 8.290 nan 0.000 0.484 40 H N -0.867 117.823 119.070 -0.634 0.000 3.037 40 H HA 0.416 4.972 4.556 -0.000 0.000 0.355 40 H C -1.115 173.929 175.328 -0.473 0.000 1.263 40 H CA -0.612 55.118 56.048 -0.530 0.000 1.129 40 H CB 2.317 31.695 29.762 -0.640 0.000 1.861 40 H HN 0.551 nan 8.280 nan 0.000 0.546 41 Q N 1.102 120.821 119.800 -0.135 0.000 2.349 41 Q HA 0.446 4.785 4.340 -0.000 0.000 0.254 41 Q C -0.290 175.588 176.000 -0.202 0.000 0.980 41 Q CA -0.450 55.253 55.803 -0.166 0.000 0.924 41 Q CB 0.716 29.385 28.738 -0.115 0.000 1.209 41 Q HN 0.800 nan 8.270 nan 0.000 0.445 42 G N 3.303 111.897 108.800 -0.343 0.000 2.410 42 G HA2 0.498 4.458 3.960 -0.000 0.000 0.330 42 G HA3 0.498 4.458 3.960 -0.000 0.000 0.330 42 G C -1.337 173.239 174.900 -0.541 0.000 1.142 42 G CA -0.648 44.105 45.100 -0.579 0.000 0.902 42 G HN 0.565 nan 8.290 nan 0.000 0.491 43 K N 1.195 121.241 120.400 -0.590 0.000 2.507 43 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 43 K C -1.315 175.132 176.600 -0.254 0.000 0.943 43 K CA -0.564 55.564 56.287 -0.264 0.000 0.794 43 K CB 2.299 34.686 32.500 -0.189 0.000 1.188 43 K HN 0.284 nan 8.250 nan 0.000 0.428 44 V N 5.766 125.739 119.914 0.098 0.000 2.427 44 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 44 V C -0.009 176.251 176.094 0.276 0.000 1.034 44 V CA -0.725 61.748 62.300 0.288 0.000 0.893 44 V CB 1.325 33.469 31.823 0.536 0.000 0.982 44 V HN 0.649 nan 8.190 nan 0.000 0.452 45 I N 4.638 125.323 120.570 0.192 0.000 2.418 45 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 45 I C -0.736 175.433 176.117 0.086 0.000 1.008 45 I CA -0.795 60.557 61.300 0.086 0.000 1.104 45 I CB 2.071 40.078 38.000 0.013 0.000 1.264 45 I HN 0.265 nan 8.210 nan 0.000 0.438 46 V N 5.727 125.670 119.914 0.049 0.000 2.370 46 V HA 0.327 4.447 4.120 -0.000 0.000 0.283 46 V C -0.158 175.872 176.094 -0.106 0.000 1.023 46 V CA -0.535 61.770 62.300 0.009 0.000 0.857 46 V CB 1.083 32.904 31.823 -0.004 0.000 0.985 46 V HN 0.588 nan 8.190 nan 0.000 0.443 47 H N 5.892 124.966 119.070 0.007 0.000 2.504 47 H HA 0.569 5.125 4.556 -0.000 0.000 0.322 47 H C -0.707 174.627 175.328 0.010 0.000 1.055 47 H CA -0.375 55.684 56.048 0.019 0.000 1.231 47 H CB 1.963 31.727 29.762 0.002 0.000 1.417 47 H HN 0.431 nan 8.280 nan 0.000 0.472 48 L N 2.066 123.350 121.223 0.101 0.000 2.322 48 L HA 0.469 4.808 4.340 -0.000 0.000 0.269 48 L C 0.102 177.018 176.870 0.076 0.000 1.012 48 L CA -0.636 54.244 54.840 0.066 0.000 0.815 48 L CB 2.297 44.376 42.059 0.034 0.000 1.295 48 L HN 0.569 nan 8.230 nan 0.000 0.438 49 E N 0.883 121.122 120.200 0.066 0.000 2.331 49 E HA 0.581 4.931 4.350 -0.000 0.000 0.275 49 E C -1.585 175.058 176.600 0.071 0.000 0.895 49 E CA -0.430 56.017 56.400 0.080 0.000 0.753 49 E CB 2.257 32.004 29.700 0.078 0.000 1.216 49 E HN 0.661 nan 8.360 nan 0.000 0.434 50 S N 3.073 118.834 115.700 0.101 0.000 2.661 50 S HA 0.547 5.017 4.470 -0.000 0.000 0.285 50 S C 0.186 174.883 174.600 0.163 0.000 1.138 50 S CA -0.940 57.315 58.200 0.091 0.000 0.855 50 S CB 1.824 65.048 63.200 0.041 0.000 1.136 50 S HN 0.535 nan 8.310 nan 0.000 0.484 51 R N 0.729 121.307 120.500 0.131 0.000 2.362 51 R HA 0.328 4.667 4.340 -0.000 0.000 0.227 51 R C 0.089 176.522 176.300 0.221 0.000 0.905 51 R CA 0.317 56.525 56.100 0.181 0.000 1.067 51 R CB -0.254 30.104 30.300 0.097 0.000 1.078 51 R HN 0.925 nan 8.270 nan 0.000 0.516 52 E N -0.156 120.084 120.200 0.066 0.000 2.433 52 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 52 E C -1.063 175.307 176.600 -0.383 0.000 0.976 52 E CA -0.784 55.532 56.400 -0.140 0.000 0.793 52 E CB 1.207 30.869 29.700 -0.062 0.000 1.311 52 E HN -0.163 nan 8.360 nan 0.000 0.460 53 L N 1.197 122.076 121.223 -0.573 0.000 2.357 53 L HA 0.343 4.683 4.340 -0.000 0.000 0.273 53 L C -0.111 176.632 176.870 -0.212 0.000 1.080 53 L CA -0.878 53.712 54.840 -0.417 0.000 0.803 53 L CB 1.209 42.992 42.059 -0.459 0.000 1.174 53 L HN 0.426 nan 8.230 nan 0.000 0.443 54 Q N 2.949 122.662 119.800 -0.144 0.000 2.325 54 Q HA 0.343 4.682 4.340 -0.000 0.000 0.270 54 Q C -0.511 175.447 176.000 -0.069 0.000 1.020 54 Q CA -0.704 55.048 55.803 -0.086 0.000 0.785 54 Q CB 2.073 30.777 28.738 -0.056 0.000 1.259 54 Q HN 0.474 nan 8.270 nan 0.000 0.452 55 R N 1.259 121.727 120.500 -0.054 0.000 3.405 55 R HA -0.220 4.119 4.340 -0.000 0.000 0.258 55 R C 0.683 176.952 176.300 -0.052 0.000 1.030 55 R CA 0.711 56.786 56.100 -0.041 0.000 0.691 55 R CB -2.086 28.199 30.300 -0.024 0.000 1.093 55 R HN 1.130 nan 8.270 nan 0.000 0.448 59 T N 0.071 114.568 114.554 -0.094 0.000 2.889 59 T HA 0.323 4.673 4.350 -0.000 0.000 0.315 59 T C -2.115 172.513 174.700 -0.120 0.000 1.291 59 T CA -0.260 61.845 62.100 0.009 0.000 1.028 59 T CB 1.833 70.781 68.868 0.133 0.000 1.235 59 T HN 0.421 nan 8.240 nan 0.000 0.491 60 D N 1.841 122.149 120.400 -0.152 0.000 2.525 60 D HA 0.007 4.647 4.640 -0.000 0.000 0.235 60 D C 0.962 177.123 176.300 -0.231 0.000 1.137 60 D CA 0.360 54.158 54.000 -0.337 0.000 0.868 60 D CB 0.395 40.845 40.800 -0.584 0.000 1.180 60 D HN 0.435 nan 8.370 nan 0.000 0.465 61 F N 2.463 122.372 119.950 -0.069 0.000 2.154 61 F HA -0.229 4.298 4.527 0.000 0.000 0.301 61 F C 2.544 178.351 175.800 0.012 0.000 1.087 61 F CA 1.402 59.393 58.000 -0.016 0.000 1.274 61 F CB -0.649 38.332 39.000 -0.032 0.000 1.009 61 F HN 0.531 nan 8.300 nan 0.000 0.485 62 A N -1.425 121.475 122.820 0.132 0.000 2.225 62 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 62 A C 1.515 179.208 177.584 0.182 0.000 1.164 62 A CA 1.138 53.241 52.037 0.111 0.000 0.710 62 A CB -1.333 17.694 19.000 0.044 0.000 0.780 62 A HN 0.593 nan 8.150 nan 0.000 0.473 63 H N -1.294 117.886 119.070 0.184 0.000 2.556 63 H HA 0.237 4.793 4.556 -0.000 0.000 0.268 63 H C 0.766 176.290 175.328 0.327 0.000 0.996 63 H CA 0.032 56.215 56.048 0.226 0.000 1.157 63 H CB 0.062 29.917 29.762 0.155 0.000 1.355 63 H HN 0.369 nan 8.280 nan 0.000 0.597 64 L N 0.279 121.691 121.223 0.315 0.000 2.818 64 L HA 0.072 4.412 4.340 -0.000 0.000 0.243 64 L C 1.096 177.923 176.870 -0.072 0.000 1.185 64 L CA -0.212 54.658 54.840 0.050 0.000 0.988 64 L CB 0.218 42.392 42.059 0.191 0.000 1.292 64 L HN 0.236 nan 8.230 nan 0.000 0.519 65 N N 0.840 119.631 118.700 0.152 0.000 2.270 65 N HA -0.169 4.571 4.740 -0.000 0.000 0.181 65 N C 1.717 177.286 175.510 0.098 0.000 1.016 65 N CA 1.088 54.232 53.050 0.156 0.000 0.870 65 N CB 0.008 38.618 38.487 0.205 0.000 0.979 65 N HN 0.564 nan 8.380 nan 0.000 0.431 66 W N -0.376 121.004 121.300 0.133 0.000 2.402 66 W HA -0.044 4.616 4.660 -0.000 0.000 0.286 66 W C 1.499 178.082 176.519 0.106 0.000 1.221 66 W CA -0.003 57.404 57.345 0.104 0.000 1.257 66 W CB -1.292 28.220 29.460 0.086 0.000 1.120 66 W HN -0.065 nan 8.180 nan 0.000 0.551 67 F N 2.780 121.950 119.950 -1.299 0.000 2.234 67 F HA 0.008 4.535 4.527 0.000 0.000 0.296 67 F C 2.708 178.090 175.800 -0.696 0.000 1.089 67 F CA 2.188 59.398 58.000 -1.316 0.000 1.343 67 F CB -0.576 37.345 39.000 -1.798 0.000 1.040 67 F HN -0.253 nan 8.300 nan 0.000 0.498 68 K N 0.376 120.459 120.400 -0.528 0.000 2.063 68 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 68 K C 2.464 178.949 176.600 -0.191 0.000 1.048 68 K CA 1.569 57.709 56.287 -0.245 0.000 0.928 68 K CB -0.287 32.304 32.500 0.152 0.000 0.713 68 K HN 0.230 nan 8.250 nan 0.000 0.442 69 R N -0.427 120.013 120.500 -0.100 0.000 2.075 69 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 69 R C 2.287 178.544 176.300 -0.072 0.000 1.126 69 R CA 1.460 57.544 56.100 -0.027 0.000 0.963 69 R CB -0.348 29.999 30.300 0.078 0.000 0.858 69 R HN 0.231 nan 8.270 nan 0.000 0.435 70 F N 1.393 121.201 119.950 -0.238 0.000 2.069 70 F HA -0.259 4.268 4.527 0.000 0.000 0.298 70 F C 1.913 177.459 175.800 -0.424 0.000 1.113 70 F CA 1.439 59.271 58.000 -0.280 0.000 1.214 70 F CB -0.212 38.603 39.000 -0.308 0.000 0.978 70 F HN -0.058 nan 8.300 nan 0.000 0.474 71 I N 0.711 120.912 120.570 -0.615 0.000 2.127 71 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 71 I C 2.088 177.922 176.117 -0.472 0.000 1.075 71 I CA 1.710 62.598 61.300 -0.687 0.000 1.334 71 I CB -1.549 36.109 38.000 -0.570 0.000 1.040 71 I HN 0.181 nan 8.210 nan 0.000 0.405 72 D N 0.609 120.844 120.400 -0.275 0.000 2.117 72 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 72 D C 2.127 178.337 176.300 -0.150 0.000 0.982 72 D CA 1.157 55.077 54.000 -0.133 0.000 0.828 72 D CB -0.071 40.694 40.800 -0.058 0.000 0.967 72 D HN 0.496 nan 8.370 nan 0.000 0.464 73 E N -0.478 119.599 120.200 -0.204 0.000 2.415 73 E HA 0.047 4.397 4.350 -0.000 0.000 0.197 73 E C 1.650 178.106 176.600 -0.240 0.000 1.007 73 E CA 0.086 56.389 56.400 -0.161 0.000 0.890 73 E CB 0.998 30.645 29.700 -0.089 0.000 0.891 73 E HN 0.084 nan 8.360 nan 0.000 0.496 74 V N 0.321 119.953 119.914 -0.470 0.000 3.013 74 V HA 0.020 4.139 4.120 -0.000 0.000 0.238 74 V C 1.720 177.496 176.094 -0.530 0.000 1.161 74 V CA 0.605 62.538 62.300 -0.612 0.000 1.170 74 V CB 0.259 31.409 31.823 -1.123 0.000 0.917 74 V HN 0.154 nan 8.190 nan 0.000 0.478 75 L N -0.730 120.147 121.223 -0.576 0.000 2.500 75 L HA 0.294 4.634 4.340 -0.000 0.000 0.219 75 L C 0.692 177.486 176.870 -0.127 0.000 1.057 75 L CA 0.108 54.676 54.840 -0.454 0.000 0.854 75 L CB 0.078 41.607 42.059 -0.883 0.000 1.078 75 L HN 0.266 nan 8.230 nan 0.000 0.480 76 D N 0.106 120.463 120.400 -0.071 0.000 2.458 76 D HA 0.004 4.644 4.640 -0.000 0.000 0.243 76 D C 0.017 176.479 176.300 0.270 0.000 1.146 76 D CA 0.389 54.528 54.000 0.231 0.000 0.877 76 D CB 0.180 41.113 40.800 0.220 0.000 1.176 76 D HN 0.162 nan 8.370 nan 0.000 0.461 77 H N 1.285 120.453 119.070 0.162 0.000 2.819 77 H HA -0.163 4.393 4.556 -0.000 0.000 0.315 77 H C -0.342 175.033 175.328 0.078 0.000 1.242 77 H CA 0.884 56.990 56.048 0.096 0.000 1.157 77 H CB -0.679 29.110 29.762 0.045 0.000 1.451 77 H HN 0.260 nan 8.280 nan 0.000 0.430 78 R N -0.322 120.282 120.500 0.174 0.000 2.888 78 R HA 0.550 4.890 4.340 -0.000 0.000 0.264 78 R C -0.723 175.694 176.300 0.194 0.000 1.045 78 R CA -1.042 55.142 56.100 0.140 0.000 0.962 78 R CB 1.169 31.527 30.300 0.096 0.000 1.210 78 R HN 0.083 nan 8.270 nan 0.000 0.479 79 F N 1.416 121.376 119.950 0.016 0.000 2.426 79 F HA 0.495 5.022 4.527 -0.000 0.000 0.348 79 F C -0.247 175.679 175.800 0.210 0.000 1.124 79 F CA -0.743 57.312 58.000 0.090 0.000 1.008 79 F CB 0.784 39.745 39.000 -0.064 0.000 1.139 79 F HN 0.289 nan 8.300 nan 0.000 0.452 80 I N 7.841 128.366 120.570 -0.075 0.000 2.315 80 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 80 I C -0.531 175.627 176.117 0.068 0.000 1.006 80 I CA -0.428 60.905 61.300 0.054 0.000 1.265 80 I CB 1.325 39.350 38.000 0.040 0.000 1.387 80 I HN 0.537 nan 8.210 nan 0.000 0.475 81 I N 5.716 126.423 120.570 0.229 0.000 2.498 81 I HA 0.307 4.476 4.170 -0.000 0.000 0.290 81 I C -0.651 175.557 176.117 0.151 0.000 1.032 81 I CA -0.618 60.853 61.300 0.285 0.000 1.073 81 I CB 1.795 40.049 38.000 0.423 0.000 1.251 81 I HN 0.458 nan 8.210 nan 0.000 0.426 82 D N 6.150 126.646 120.400 0.159 0.000 2.417 82 D HA 0.018 4.658 4.640 -0.000 0.000 0.250 82 D C 1.110 177.482 176.300 0.119 0.000 1.166 82 D CA 0.390 54.459 54.000 0.114 0.000 0.881 82 D CB 1.116 42.115 40.800 0.332 0.000 1.164 82 D HN 0.636 nan 8.370 nan 0.000 0.467 83 I N 2.752 123.335 120.570 0.021 0.000 2.423 83 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 83 I C 0.674 176.624 176.117 -0.279 0.000 1.151 83 I CA 1.268 62.437 61.300 -0.218 0.000 1.421 83 I CB 0.276 38.186 38.000 -0.149 0.000 1.079 83 I HN 0.315 nan 8.210 nan 0.000 0.431 84 D N 0.505 120.826 120.400 -0.131 0.000 2.340 84 D HA -0.031 4.609 4.640 -0.000 0.000 0.220 84 D C 0.384 176.329 176.300 -0.592 0.000 1.039 84 D CA 0.247 54.112 54.000 -0.225 0.000 0.866 84 D CB -0.373 40.416 40.800 -0.018 0.000 0.913 84 D HN 0.312 nan 8.370 nan 0.000 0.523 85 D N 1.315 121.392 120.400 -0.538 0.000 2.487 85 D HA -0.047 4.592 4.640 -0.000 0.000 0.243 85 D C -1.413 174.578 176.300 -0.515 0.000 1.154 85 D CA -1.194 52.293 54.000 -0.854 0.000 0.876 85 D CB 1.582 42.269 40.800 -0.189 0.000 1.161 85 D HN 0.029 nan 8.370 nan 0.000 0.478 86 P HA -0.060 nan 4.420 nan 0.000 0.230 86 P C 1.477 178.708 177.300 -0.117 0.000 1.158 86 P CA 0.471 63.401 63.100 -0.284 0.000 0.769 86 P CB 0.329 31.884 31.700 -0.241 0.000 0.807 87 L N -2.364 118.807 121.223 -0.086 0.000 2.599 87 L HA 0.045 4.385 4.340 -0.000 0.000 0.230 87 L C 2.211 179.056 176.870 -0.040 0.000 1.141 87 L CA 0.095 54.914 54.840 -0.035 0.000 0.877 87 L CB -0.693 41.366 42.059 -0.001 0.000 1.009 87 L HN -0.128 nan 8.230 nan 0.000 0.447 88 F N 2.936 122.794 119.950 -0.154 0.000 2.063 88 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 88 F C -0.419 175.307 175.800 -0.123 0.000 1.109 88 F CA 2.154 60.059 58.000 -0.158 0.000 1.212 88 F CB -0.973 37.936 39.000 -0.152 0.000 0.973 88 F HN 0.110 nan 8.300 nan 0.000 0.480 89 P HA -0.017 nan 4.420 nan 0.000 0.236 89 P C 1.216 178.493 177.300 -0.039 0.000 1.177 89 P CA 1.423 64.559 63.100 0.061 0.000 0.773 89 P CB -0.158 31.591 31.700 0.081 0.000 0.878 90 T N 0.067 114.583 114.554 -0.063 0.000 2.851 90 T HA 0.074 4.423 4.350 -0.000 0.000 0.262 90 T C 1.777 176.412 174.700 -0.107 0.000 1.043 90 T CA 0.887 62.946 62.100 -0.068 0.000 1.140 90 T CB -0.494 68.346 68.868 -0.047 0.000 0.872 90 T HN 0.079 nan 8.240 nan 0.000 0.446 91 L N -0.190 120.915 121.223 -0.197 0.000 2.375 91 L HA 0.247 4.587 4.340 -0.000 0.000 0.215 91 L C 0.211 176.878 176.870 -0.338 0.000 1.108 91 L CA 0.553 55.240 54.840 -0.255 0.000 0.830 91 L CB 0.117 41.979 42.059 -0.329 0.000 0.959 91 L HN 0.158 nan 8.230 nan 0.000 0.457 92 L N 0.401 121.388 121.223 -0.393 0.000 2.732 92 L HA 0.248 4.587 4.340 -0.000 0.000 0.246 92 L C -1.574 175.352 176.870 0.092 0.000 1.407 92 L CA -0.708 54.034 54.840 -0.162 0.000 0.861 92 L CB 0.657 42.298 42.059 -0.696 0.000 1.161 92 L HN -0.187 nan 8.230 nan 0.000 0.510 93 P HA -0.141 nan 4.420 nan 0.000 0.221 93 P C 0.947 178.175 177.300 -0.120 0.000 1.150 93 P CA 1.387 64.469 63.100 -0.031 0.000 0.800 93 P CB 0.173 31.808 31.700 -0.108 0.000 0.787 94 H N -1.924 117.151 119.070 0.008 0.000 2.546 94 H HA 0.085 4.640 4.556 -0.000 0.000 0.277 94 H C 0.508 175.421 175.328 -0.693 0.000 1.004 94 H CA 0.870 56.700 56.048 -0.364 0.000 1.231 94 H CB -0.722 28.713 29.762 -0.545 0.000 1.382 94 H HN 0.179 nan 8.280 nan 0.000 0.580 95 F N -1.307 118.647 119.950 0.007 0.000 2.814 95 F HA 0.416 4.943 4.527 -0.000 0.000 0.326 95 F C 1.553 177.448 175.800 0.159 0.000 1.159 95 F CA -0.156 57.865 58.000 0.035 0.000 1.234 95 F CB 0.343 39.346 39.000 0.004 0.000 1.016 95 F HN 0.086 nan 8.300 nan 0.000 0.510 96 A N 0.238 123.167 122.820 0.182 0.000 2.070 96 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 96 A C 1.822 179.476 177.584 0.117 0.000 1.159 96 A CA 2.117 54.262 52.037 0.181 0.000 0.656 96 A CB -0.599 18.442 19.000 0.069 0.000 0.800 96 A HN 0.472 nan 8.150 nan 0.000 0.453 97 D N -1.634 118.810 120.400 0.074 0.000 2.355 97 D HA -0.006 4.634 4.640 -0.000 0.000 0.218 97 D C 0.583 176.913 176.300 0.050 0.000 1.004 97 D CA 0.438 54.461 54.000 0.038 0.000 0.880 97 D CB -0.427 40.379 40.800 0.010 0.000 0.911 97 D HN 0.429 nan 8.370 nan 0.000 0.528 98 K N -0.832 119.633 120.400 0.109 0.000 3.160 98 K HA -0.211 4.109 4.320 -0.000 0.000 0.280 98 K C 0.916 177.574 176.600 0.097 0.000 1.154 98 K CA 0.843 57.178 56.287 0.081 0.000 0.822 98 K CB -2.106 30.352 32.500 -0.069 0.000 1.239 98 K HN 0.445 nan 8.250 nan 0.000 0.489 99 S N -0.897 114.868 115.700 0.109 0.000 2.456 99 S HA 0.182 4.652 4.470 -0.000 0.000 0.224 99 S C 1.216 175.884 174.600 0.113 0.000 1.035 99 S CA 0.166 58.420 58.200 0.091 0.000 0.940 99 S CB 0.594 63.827 63.200 0.055 0.000 0.799 99 S HN 0.386 nan 8.310 nan 0.000 0.508 100 A N 1.687 124.611 122.820 0.173 0.000 3.290 100 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 100 A C -0.211 177.425 177.584 0.088 0.000 1.285 100 A CA -0.637 51.511 52.037 0.184 0.000 1.060 100 A CB -0.448 18.716 19.000 0.273 0.000 1.114 100 A HN 0.487 nan 8.150 nan 0.000 0.601 101 L N 0.035 121.246 121.223 -0.020 0.000 2.334 101 L HA 0.580 4.920 4.340 -0.000 0.000 0.273 101 L C -0.709 176.011 176.870 -0.249 0.000 1.013 101 L CA -1.063 53.630 54.840 -0.244 0.000 0.816 101 L CB 2.280 44.140 42.059 -0.332 0.000 1.278 101 L HN 0.042 nan 8.230 nan 0.000 0.431 102 V N 1.064 120.770 119.914 -0.345 0.000 2.313 102 V HA 0.264 4.383 4.120 -0.000 0.000 0.278 102 V C -0.441 175.452 176.094 -0.336 0.000 1.017 102 V CA -0.555 61.621 62.300 -0.208 0.000 0.823 102 V CB 0.657 32.417 31.823 -0.104 0.000 1.010 102 V HN 0.596 nan 8.190 nan 0.000 0.443 106 E N 0.965 121.335 120.200 0.285 0.000 2.511 106 E HA 0.091 4.441 4.350 -0.000 0.000 0.196 106 E C 1.152 178.162 176.600 0.683 0.000 1.066 106 E CA 0.955 57.586 56.400 0.385 0.000 0.871 106 E CB 0.257 30.216 29.700 0.431 0.000 0.863 106 E HN 0.438 nan 8.360 nan 0.000 0.520 107 G N -0.125 109.013 108.800 0.564 0.000 2.141 107 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.231 107 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.231 107 G C -0.136 175.172 174.900 0.680 0.000 0.984 107 G CA 0.316 45.773 45.100 0.594 0.000 0.660 107 G HN 0.368 nan 8.290 nan 0.000 0.525 108 Y N -0.918 119.726 120.300 0.573 0.000 2.602 108 Y HA 0.889 5.439 4.550 -0.000 0.000 0.330 108 Y C 0.117 176.051 175.900 0.056 0.000 1.114 108 Y CA -1.516 56.763 58.100 0.299 0.000 1.182 108 Y CB 1.203 39.801 38.460 0.229 0.000 1.305 108 Y HN 0.823 nan 8.280 nan 0.000 0.502 109 A N 2.034 124.589 122.820 -0.443 0.000 2.380 109 A HA 0.859 5.179 4.320 -0.000 0.000 0.315 109 A C -0.863 176.564 177.584 -0.262 0.000 1.101 109 A CA -1.289 50.255 52.037 -0.822 0.000 0.771 109 A CB 1.445 19.334 19.000 -1.852 0.000 1.287 109 A HN 0.855 nan 8.150 nan 0.000 0.436 110 R N -0.072 120.283 120.500 -0.242 0.000 2.832 110 R HA 0.586 4.926 4.340 -0.000 0.000 0.271 110 R C -0.221 175.873 176.300 -0.344 0.000 0.996 110 R CA -0.815 55.221 56.100 -0.105 0.000 0.977 110 R CB 1.887 32.258 30.300 0.120 0.000 1.168 110 R HN 0.766 nan 8.270 nan 0.000 0.482 111 V N -1.065 118.519 119.914 -0.550 0.000 3.096 111 V HA 0.073 4.193 4.120 -0.000 0.000 0.306 111 V C 0.185 175.809 176.094 -0.783 0.000 1.088 111 V CA -0.415 61.286 62.300 -0.999 0.000 1.129 111 V CB 0.777 31.513 31.823 -1.812 0.000 1.014 111 V HN 0.645 nan 8.190 nan 0.000 0.486 112 D N 2.031 122.137 120.400 -0.490 0.000 2.352 112 D HA 0.219 4.858 4.640 -0.000 0.000 0.245 112 D C 0.511 176.744 176.300 -0.112 0.000 1.224 112 D CA -0.216 53.695 54.000 -0.149 0.000 0.879 112 D CB 0.331 41.150 40.800 0.031 0.000 1.057 112 D HN 0.526 nan 8.370 nan 0.000 0.491 113 F N 1.881 121.852 119.950 0.035 0.000 2.451 113 F HA -0.083 4.443 4.527 -0.000 0.000 0.299 113 F C 2.189 178.025 175.800 0.060 0.000 1.101 113 F CA 0.456 58.490 58.000 0.056 0.000 1.436 113 F CB 0.086 39.105 39.000 0.030 0.000 1.074 113 F HN 0.385 nan 8.300 nan 0.000 0.553 114 E N 0.212 120.521 120.200 0.181 0.000 2.118 114 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 114 E C 2.207 178.849 176.600 0.070 0.000 0.992 114 E CA 0.762 57.229 56.400 0.110 0.000 0.804 114 E CB -0.514 29.233 29.700 0.080 0.000 0.741 114 E HN 0.407 nan 8.360 nan 0.000 0.458 115 R N 1.087 121.627 120.500 0.067 0.000 2.189 115 R HA -0.062 4.278 4.340 -0.000 0.000 0.223 115 R C 1.935 178.185 176.300 -0.083 0.000 1.092 115 R CA 0.948 57.029 56.100 -0.031 0.000 0.989 115 R CB -0.073 30.153 30.300 -0.124 0.000 0.876 115 R HN 0.279 nan 8.270 nan 0.000 0.457 116 I N -2.677 117.885 120.570 -0.013 0.000 4.009 116 I HA 0.260 4.430 4.170 -0.000 0.000 0.331 116 I C -0.314 175.817 176.117 0.024 0.000 1.462 116 I CA -0.691 60.573 61.300 -0.060 0.000 1.117 116 I CB 0.254 38.179 38.000 -0.124 0.000 1.091 116 I HN -0.215 nan 8.210 nan 0.000 0.410 117 K N 2.514 122.945 120.400 0.053 0.000 2.530 117 K HA 0.088 4.408 4.320 -0.000 0.000 0.280 117 K C 1.368 177.984 176.600 0.027 0.000 1.004 117 K CA 1.526 57.844 56.287 0.052 0.000 1.071 117 K CB 0.174 32.701 32.500 0.045 0.000 0.876 117 K HN 0.613 nan 8.250 nan 0.000 0.487 118 G N 2.319 111.136 108.800 0.029 0.000 2.168 118 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.263 118 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.263 118 G C 0.016 174.926 174.900 0.016 0.000 0.977 118 G CA 0.247 45.359 45.100 0.020 0.000 0.659 118 G HN 0.623 nan 8.290 nan 0.000 0.533 119 E N 1.055 121.262 120.200 0.012 0.000 2.409 119 E HA 0.404 4.754 4.350 -0.000 0.000 0.257 119 E C 1.353 177.970 176.600 0.028 0.000 1.150 119 E CA 0.436 56.841 56.400 0.009 0.000 0.942 119 E CB 0.662 30.342 29.700 -0.033 0.000 0.979 119 E HN 0.700 nan 8.360 nan 0.000 0.447 120 S N 0.127 115.847 115.700 0.034 0.000 2.569 120 S HA 0.017 4.487 4.470 -0.000 0.000 0.274 120 S C 1.195 175.818 174.600 0.039 0.000 1.353 120 S CA -0.088 58.132 58.200 0.033 0.000 1.023 120 S CB 0.763 63.983 63.200 0.034 0.000 0.876 120 S HN 0.372 nan 8.310 nan 0.000 0.540 121 S N 2.491 118.208 115.700 0.028 0.000 2.382 121 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 121 S C -0.913 173.703 174.600 0.027 0.000 1.027 121 S CA 1.473 59.688 58.200 0.024 0.000 0.991 121 S CB -1.556 61.650 63.200 0.010 0.000 0.823 121 S HN 0.684 nan 8.310 nan 0.000 0.469 122 P HA -0.025 nan 4.420 nan 0.000 0.217 122 P C 1.263 178.578 177.300 0.025 0.000 1.150 122 P CA 0.791 63.899 63.100 0.013 0.000 0.832 122 P CB -0.089 31.616 31.700 0.009 0.000 0.787 123 I N -1.338 119.267 120.570 0.058 0.000 2.315 123 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 123 I C 2.265 178.505 176.117 0.205 0.000 1.117 123 I CA 1.354 62.720 61.300 0.110 0.000 1.404 123 I CB -1.360 36.711 38.000 0.117 0.000 1.071 123 I HN -0.007 nan 8.210 nan 0.000 0.419 124 L N 0.442 121.770 121.223 0.175 0.000 2.083 124 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 124 L C 2.476 179.459 176.870 0.188 0.000 1.083 124 L CA 1.408 56.388 54.840 0.233 0.000 0.752 124 L CB -0.486 41.649 42.059 0.127 0.000 0.899 124 L HN 0.255 nan 8.230 nan 0.000 0.433 125 E N -0.153 120.092 120.200 0.075 0.000 2.072 125 E HA -0.243 4.106 4.350 -0.000 0.000 0.191 125 E C 2.032 178.612 176.600 -0.034 0.000 0.985 125 E CA 1.017 57.425 56.400 0.014 0.000 0.801 125 E CB -0.158 29.532 29.700 -0.017 0.000 0.750 125 E HN 0.264 nan 8.360 nan 0.000 0.452 126 L N 0.221 121.397 121.223 -0.079 0.000 1.971 126 L HA -0.243 4.096 4.340 -0.000 0.000 0.215 126 L C 1.997 178.696 176.870 -0.284 0.000 1.072 126 L CA 1.875 56.562 54.840 -0.255 0.000 0.758 126 L CB -0.646 41.237 42.059 -0.294 0.000 0.889 126 L HN 0.108 nan 8.230 nan 0.000 0.433 127 Y N 0.259 120.650 120.300 0.151 0.000 2.293 127 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 127 Y C 2.594 178.673 175.900 0.299 0.000 1.137 127 Y CA 1.383 59.635 58.100 0.254 0.000 1.202 127 Y CB -0.440 38.119 38.460 0.165 0.000 0.990 127 Y HN 0.315 nan 8.280 nan 0.000 0.537 128 E N -0.430 120.037 120.200 0.445 0.000 2.265 128 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 128 E C 2.091 178.769 176.600 0.130 0.000 0.996 128 E CA 1.058 57.663 56.400 0.342 0.000 0.832 128 E CB -0.160 29.590 29.700 0.084 0.000 0.756 128 E HN 0.414 nan 8.360 nan 0.000 0.491 129 S N 0.361 116.022 115.700 -0.064 0.000 2.428 129 S HA -0.035 4.435 4.470 -0.000 0.000 0.230 129 S C 0.524 175.020 174.600 -0.173 0.000 1.014 129 S CA 0.398 58.467 58.200 -0.217 0.000 0.957 129 S CB -0.105 62.798 63.200 -0.496 0.000 0.784 129 S HN 0.078 nan 8.310 nan 0.000 0.499 130 F N 1.807 121.821 119.950 0.107 0.000 2.438 130 F HA 0.354 4.881 4.527 -0.000 0.000 0.356 130 F C 0.054 175.909 175.800 0.092 0.000 1.099 130 F CA -0.908 57.157 58.000 0.109 0.000 1.185 130 F CB 0.510 39.524 39.000 0.023 0.000 1.115 130 F HN -0.224 nan 8.300 nan 0.000 0.526 131 V N 5.387 125.475 119.914 0.290 0.000 2.328 131 V HA 0.325 4.445 4.120 -0.000 0.000 0.278 131 V C -0.298 175.880 176.094 0.140 0.000 1.021 131 V CA -0.757 61.640 62.300 0.162 0.000 0.838 131 V CB 1.377 33.215 31.823 0.025 0.000 0.999 131 V HN 0.458 nan 8.190 nan 0.000 0.447 132 V N 6.696 126.659 119.914 0.083 0.000 2.407 132 V HA 0.573 4.693 4.120 -0.000 0.000 0.278 132 V C 0.084 176.143 176.094 -0.059 0.000 1.037 132 V CA -0.382 61.927 62.300 0.016 0.000 0.900 132 V CB 1.556 33.351 31.823 -0.047 0.000 0.983 132 V HN 0.721 nan 8.190 nan 0.000 0.459 133 V N 2.805 122.631 119.914 -0.147 0.000 3.074 133 V HA 0.650 4.770 4.120 -0.000 0.000 0.314 133 V C 0.059 175.993 176.094 -0.267 0.000 1.117 133 V CA -1.167 60.892 62.300 -0.401 0.000 1.014 133 V CB 2.206 33.230 31.823 -1.333 0.000 1.057 133 V HN 0.744 nan 8.190 nan 0.000 0.438 134 R N 2.053 122.418 120.500 -0.226 0.000 3.534 134 R HA 0.529 4.869 4.340 -0.000 0.000 0.312 134 R C -1.147 175.196 176.300 0.070 0.000 1.419 134 R CA 0.102 56.176 56.100 -0.044 0.000 1.262 134 R CB -0.281 30.007 30.300 -0.020 0.000 1.437 134 R HN 0.798 nan 8.270 nan 0.000 0.627 135 F N -4.684 115.284 119.950 0.031 0.000 2.719 135 F HA 0.272 4.799 4.527 0.000 0.000 0.309 135 F C -0.652 175.197 175.800 0.082 0.000 1.138 135 F CA -1.598 56.424 58.000 0.037 0.000 0.943 135 F CB 0.674 39.665 39.000 -0.015 0.000 1.304 135 F HN -0.286 nan 8.300 nan 0.000 0.445 136 V N 3.783 123.877 119.914 0.299 0.000 2.485 136 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 136 V C -1.826 174.442 176.094 0.289 0.000 1.022 136 V CA -1.521 60.881 62.300 0.171 0.000 1.067 136 V CB 0.934 32.672 31.823 -0.142 0.000 0.967 136 V HN 0.638 nan 8.190 nan 0.000 0.479 137 P HA 0.159 nan 4.420 nan 0.000 0.220 137 P C 0.112 177.615 177.300 0.340 0.000 1.806 137 P CA -0.185 63.121 63.100 0.343 0.000 0.976 137 P CB -0.611 31.238 31.700 0.249 0.000 1.952 138 T N -2.597 112.090 114.554 0.223 0.000 2.816 138 T HA 0.197 4.547 4.350 -0.000 0.000 0.282 138 T C 1.537 176.284 174.700 0.079 0.000 0.993 138 T CA -0.320 61.888 62.100 0.180 0.000 0.994 138 T CB 0.421 69.341 68.868 0.087 0.000 1.025 138 T HN -0.036 nan 8.240 nan 0.000 0.529 139 S N 0.774 116.529 115.700 0.091 0.000 2.370 139 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 139 S C 1.981 176.560 174.600 -0.034 0.000 1.033 139 S CA 1.651 59.864 58.200 0.021 0.000 1.011 139 S CB -0.551 62.830 63.200 0.302 0.000 0.852 139 S HN 0.844 nan 8.310 nan 0.000 0.457 140 E N 1.418 121.629 120.200 0.017 0.000 2.077 140 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 140 E C 2.297 178.850 176.600 -0.078 0.000 0.989 140 E CA 1.269 57.666 56.400 -0.006 0.000 0.800 140 E CB -0.347 29.357 29.700 0.006 0.000 0.746 140 E HN 0.295 nan 8.360 nan 0.000 0.452 141 S N 0.050 115.684 115.700 -0.109 0.000 2.383 141 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 141 S C 1.966 176.300 174.600 -0.443 0.000 1.026 141 S CA 0.733 58.769 58.200 -0.275 0.000 0.981 141 S CB -0.173 62.941 63.200 -0.142 0.000 0.818 141 S HN 0.169 nan 8.310 nan 0.000 0.472 142 I N 1.745 122.156 120.570 -0.265 0.000 2.202 142 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 142 I C 2.701 178.758 176.117 -0.100 0.000 1.091 142 I CA 1.061 62.249 61.300 -0.187 0.000 1.368 142 I CB -0.517 37.153 38.000 -0.550 0.000 1.058 142 I HN 0.243 nan 8.210 nan 0.000 0.410 143 A N 0.254 122.999 122.820 -0.124 0.000 1.917 143 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 143 A C 2.485 180.067 177.584 -0.004 0.000 1.182 143 A CA 2.492 54.549 52.037 0.034 0.000 0.633 143 A CB -0.852 18.203 19.000 0.092 0.000 0.819 143 A HN 0.422 nan 8.150 nan 0.000 0.448 144 S N -1.895 113.772 115.700 -0.055 0.000 2.368 144 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 144 S C 1.525 176.115 174.600 -0.016 0.000 1.030 144 S CA 1.324 59.492 58.200 -0.053 0.000 0.999 144 S CB -0.486 62.659 63.200 -0.091 0.000 0.844 144 S HN 0.842 nan 8.310 nan 0.000 0.459 145 W N 2.496 123.626 121.300 -0.284 0.000 2.358 145 W HA 0.007 4.667 4.660 -0.000 0.000 0.303 145 W C 1.608 178.112 176.519 -0.024 0.000 1.208 145 W CA 0.895 58.124 57.345 -0.193 0.000 1.274 145 W CB -0.630 28.651 29.460 -0.299 0.000 1.138 145 W HN 0.187 nan 8.180 nan 0.000 0.515 146 L N 0.204 121.340 121.223 -0.144 0.000 2.109 146 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 146 L C 2.466 179.223 176.870 -0.187 0.000 1.086 146 L CA 0.859 55.556 54.840 -0.239 0.000 0.760 146 L CB -1.196 40.885 42.059 0.037 0.000 0.910 146 L HN 0.077 nan 8.230 nan 0.000 0.437 147 L N 0.179 121.339 121.223 -0.105 0.000 2.012 147 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 147 L C 2.374 179.185 176.870 -0.098 0.000 1.073 147 L CA 1.834 56.617 54.840 -0.096 0.000 0.748 147 L CB -0.541 41.488 42.059 -0.050 0.000 0.891 147 L HN 0.215 nan 8.230 nan 0.000 0.431 148 E N -0.733 119.417 120.200 -0.083 0.000 2.058 148 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 148 E C 2.147 178.694 176.600 -0.090 0.000 0.997 148 E CA 1.569 57.936 56.400 -0.054 0.000 0.801 148 E CB -0.395 29.309 29.700 0.007 0.000 0.746 148 E HN 0.476 nan 8.360 nan 0.000 0.450 149 L N 1.016 122.129 121.223 -0.183 0.000 2.012 149 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 149 L C 2.098 178.923 176.870 -0.075 0.000 1.073 149 L CA 1.576 56.303 54.840 -0.189 0.000 0.748 149 L CB -0.386 41.437 42.059 -0.393 0.000 0.891 149 L HN 0.097 nan 8.230 nan 0.000 0.431 150 L N -0.787 120.371 121.223 -0.108 0.000 2.017 150 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 150 L C 2.799 179.653 176.870 -0.027 0.000 1.073 150 L CA 1.564 56.367 54.840 -0.061 0.000 0.745 150 L CB -0.494 41.407 42.059 -0.262 0.000 0.894 150 L HN 0.215 nan 8.230 nan 0.000 0.432 151 R N -0.151 120.317 120.500 -0.054 0.000 2.083 151 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 151 R C 2.478 178.752 176.300 -0.044 0.000 1.137 151 R CA 1.770 57.847 56.100 -0.039 0.000 0.951 151 R CB -0.670 29.610 30.300 -0.033 0.000 0.851 151 R HN 0.473 nan 8.270 nan 0.000 0.434 152 S N 0.230 115.899 115.700 -0.050 0.000 2.493 152 S HA -0.067 4.403 4.470 -0.000 0.000 0.243 152 S C 1.657 176.195 174.600 -0.104 0.000 0.991 152 S CA 0.811 58.974 58.200 -0.063 0.000 0.957 152 S CB 0.019 63.187 63.200 -0.053 0.000 0.756 152 S HN 0.235 nan 8.310 nan 0.000 0.521 153 R N -0.483 119.943 120.500 -0.122 0.000 2.342 153 R HA 0.375 4.715 4.340 -0.000 0.000 0.204 153 R C 1.404 177.580 176.300 -0.206 0.000 0.882 153 R CA 0.084 56.034 56.100 -0.251 0.000 1.041 153 R CB -0.046 29.963 30.300 -0.485 0.000 1.188 153 R HN 0.402 nan 8.270 nan 0.000 0.598 154 I N 1.557 122.081 120.570 -0.076 0.000 2.928 154 I HA -0.097 4.073 4.170 -0.000 0.000 0.266 154 I C 2.395 178.479 176.117 -0.056 0.000 1.234 154 I CA 0.830 62.113 61.300 -0.029 0.000 1.483 154 I CB -0.849 37.169 38.000 0.029 0.000 1.097 154 I HN 0.204 nan 8.210 nan 0.000 0.455 155 Q N 1.953 121.713 119.800 -0.067 0.000 2.103 155 Q HA -0.225 4.115 4.340 -0.000 0.000 0.213 155 Q C -0.602 175.358 176.000 -0.068 0.000 1.008 155 Q CA 2.910 58.677 55.803 -0.060 0.000 0.879 155 Q CB -0.860 27.842 28.738 -0.060 0.000 0.946 155 Q HN 0.283 nan 8.270 nan 0.000 0.413 156 P HA -0.134 nan 4.420 nan 0.000 0.219 156 P C 0.725 177.966 177.300 -0.098 0.000 1.146 156 P CA 1.065 64.108 63.100 -0.096 0.000 0.808 156 P CB -0.078 31.547 31.700 -0.124 0.000 0.779 157 L N -2.094 119.068 121.223 -0.101 0.000 2.362 157 L HA 0.026 4.366 4.340 -0.000 0.000 0.219 157 L C 1.519 178.362 176.870 -0.046 0.000 1.134 157 L CA 0.924 55.711 54.840 -0.088 0.000 0.807 157 L CB -1.406 40.617 42.059 -0.060 0.000 0.927 157 L HN 0.126 nan 8.230 nan 0.000 0.447 158 G N 0.977 109.753 108.800 -0.039 0.000 2.221 158 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.265 158 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.265 158 G C 0.098 174.991 174.900 -0.011 0.000 1.041 158 G CA 0.395 45.480 45.100 -0.025 0.000 0.807 158 G HN 0.345 nan 8.290 nan 0.000 0.502 159 V N -4.223 115.688 119.914 -0.005 0.000 3.141 159 V HA 0.908 5.028 4.120 -0.000 0.000 0.312 159 V C 0.028 176.128 176.094 0.010 0.000 1.157 159 V CA -1.264 61.041 62.300 0.008 0.000 1.041 159 V CB 2.134 33.966 31.823 0.015 0.000 1.071 159 V HN 0.443 nan 8.190 nan 0.000 0.441 160 K N 1.076 121.488 120.400 0.021 0.000 2.164 160 K HA 0.672 4.991 4.320 -0.000 0.000 0.258 160 K C -1.127 175.487 176.600 0.024 0.000 0.951 160 K CA -0.694 55.605 56.287 0.020 0.000 0.844 160 K CB 2.044 34.560 32.500 0.028 0.000 1.099 160 K HN 0.690 nan 8.250 nan 0.000 0.435 161 V N 4.584 124.506 119.914 0.012 0.000 2.381 161 V HA -0.031 4.088 4.120 -0.000 0.000 0.257 161 V C 1.286 177.395 176.094 0.026 0.000 1.057 161 V CA 0.142 62.447 62.300 0.009 0.000 1.013 161 V CB 0.309 32.117 31.823 -0.025 0.000 1.069 161 V HN 0.969 nan 8.190 nan 0.000 0.484 162 S N 3.013 118.745 115.700 0.053 0.000 2.406 162 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 162 S C 0.783 175.398 174.600 0.026 0.000 1.030 162 S CA 0.372 58.609 58.200 0.062 0.000 0.958 162 S CB 0.098 63.349 63.200 0.084 0.000 0.811 162 S HN 0.952 nan 8.310 nan 0.000 0.489 163 S N -0.724 114.965 115.700 -0.018 0.000 2.587 163 S HA 0.677 5.147 4.470 -0.000 0.000 0.269 163 S C -1.477 173.113 174.600 -0.016 0.000 1.154 163 S CA -0.883 57.231 58.200 -0.142 0.000 0.824 163 S CB 1.604 64.471 63.200 -0.555 0.000 1.118 163 S HN 0.211 nan 8.310 nan 0.000 0.462 164 V N 1.601 121.486 119.914 -0.048 0.000 2.487 164 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 164 V C -0.481 175.645 176.094 0.054 0.000 1.028 164 V CA -0.535 61.795 62.300 0.049 0.000 0.860 164 V CB 1.522 33.364 31.823 0.031 0.000 0.991 164 V HN 0.955 nan 8.190 nan 0.000 0.427 165 E N 3.535 123.819 120.200 0.141 0.000 2.222 165 E HA 0.567 4.917 4.350 -0.000 0.000 0.272 165 E C -1.469 175.270 176.600 0.231 0.000 0.982 165 E CA -0.580 55.903 56.400 0.137 0.000 0.842 165 E CB 2.594 32.371 29.700 0.127 0.000 1.144 165 E HN 0.518 nan 8.360 nan 0.000 0.397 166 F N 2.475 122.464 119.950 0.065 0.000 2.612 166 F HA 0.300 4.826 4.527 -0.000 0.000 0.332 166 F C -1.811 174.016 175.800 0.046 0.000 1.167 166 F CA -0.916 57.132 58.000 0.081 0.000 0.970 166 F CB 0.678 39.733 39.000 0.092 0.000 1.234 166 F HN 0.249 nan 8.300 nan 0.000 0.453 167 L N 5.976 126.967 121.223 -0.387 0.000 2.257 167 L HA 0.332 4.672 4.340 -0.000 0.000 0.290 167 L C 1.209 177.845 176.870 -0.389 0.000 1.044 167 L CA 0.271 54.963 54.840 -0.248 0.000 0.810 167 L CB 1.329 43.281 42.059 -0.178 0.000 1.193 167 L HN 0.746 nan 8.230 nan 0.000 0.425 168 E N 1.641 121.743 120.200 -0.162 0.000 2.102 168 E HA -0.020 4.329 4.350 -0.000 0.000 0.190 168 E C 0.336 176.813 176.600 -0.205 0.000 0.971 168 E CA 0.912 57.205 56.400 -0.178 0.000 0.821 168 E CB 0.548 30.183 29.700 -0.108 0.000 0.777 168 E HN 0.698 nan 8.360 nan 0.000 0.460 169 T N -2.975 111.517 114.554 -0.103 0.000 2.864 169 T HA 0.337 4.686 4.350 -0.000 0.000 0.289 169 T C -2.178 172.494 174.700 -0.047 0.000 1.082 169 T CA -1.537 60.539 62.100 -0.041 0.000 1.009 169 T CB 1.608 70.486 68.868 0.017 0.000 1.234 169 T HN -0.246 nan 8.240 nan 0.000 0.526 170 P HA -0.053 nan 4.420 nan 0.000 0.218 170 P C 0.861 178.150 177.300 -0.017 0.000 1.148 170 P CA 1.224 64.306 63.100 -0.030 0.000 0.822 170 P CB 0.140 31.826 31.700 -0.022 0.000 0.784 171 K N -0.311 120.086 120.400 -0.006 0.000 2.379 171 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 171 K C 0.768 177.374 176.600 0.009 0.000 1.031 171 K CA 0.247 56.536 56.287 0.004 0.000 1.037 171 K CB 0.304 32.810 32.500 0.010 0.000 0.824 171 K HN 0.223 nan 8.250 nan 0.000 0.516 172 S N 1.039 116.743 115.700 0.006 0.000 2.541 172 S HA 0.589 5.059 4.470 -0.000 0.000 0.280 172 S C -0.795 173.815 174.600 0.017 0.000 1.112 172 S CA -1.118 57.092 58.200 0.018 0.000 0.925 172 S CB 2.153 65.370 63.200 0.028 0.000 1.067 172 S HN 0.223 nan 8.310 nan 0.000 0.479 173 R N 0.668 121.191 120.500 0.038 0.000 2.739 173 R HA 0.867 5.207 4.340 -0.000 0.000 0.271 173 R C -1.332 175.019 176.300 0.085 0.000 1.010 173 R CA -1.264 54.869 56.100 0.056 0.000 0.897 173 R CB 1.424 31.742 30.300 0.032 0.000 1.236 173 R HN 0.832 nan 8.270 nan 0.000 0.466 174 A N 1.322 124.218 122.820 0.128 0.000 2.356 174 A HA 0.798 5.118 4.320 -0.000 0.000 0.323 174 A C -0.866 176.771 177.584 0.090 0.000 1.119 174 A CA -0.910 51.197 52.037 0.115 0.000 0.790 174 A CB 1.748 20.833 19.000 0.143 0.000 1.273 174 A HN 0.766 nan 8.150 nan 0.000 0.452 175 R N 0.992 121.516 120.500 0.041 0.000 2.604 175 R HA 0.613 4.953 4.340 -0.000 0.000 0.281 175 R C -2.243 174.014 176.300 -0.072 0.000 1.020 175 R CA -0.371 55.696 56.100 -0.056 0.000 0.899 175 R CB 2.072 32.283 30.300 -0.149 0.000 1.205 175 R HN 0.518 nan 8.270 nan 0.000 0.450 176 V N 4.927 124.762 119.914 -0.130 0.000 2.407 176 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 176 V C -1.062 174.939 176.094 -0.154 0.000 1.018 176 V CA -0.730 61.532 62.300 -0.063 0.000 0.842 176 V CB 1.219 33.031 31.823 -0.018 0.000 0.996 176 V HN 0.645 nan 8.190 nan 0.000 0.426 177 Y N 2.661 122.956 120.300 -0.008 0.000 2.323 177 Y HA 0.385 4.935 4.550 -0.000 0.000 0.331 177 Y C 0.759 176.652 175.900 -0.012 0.000 1.092 177 Y CA -0.353 57.737 58.100 -0.017 0.000 1.150 177 Y CB 1.117 39.561 38.460 -0.027 0.000 1.200 177 Y HN 0.622 nan 8.280 nan 0.000 0.472 178 N N 3.513 122.294 118.700 0.135 0.000 2.645 178 N HA 0.066 4.806 4.740 -0.000 0.000 0.233 178 N C -0.340 175.223 175.510 0.088 0.000 1.058 178 N CA -0.083 53.015 53.050 0.080 0.000 0.942 178 N CB 0.122 38.634 38.487 0.041 0.000 1.210 178 N HN 0.703 nan 8.380 nan 0.000 0.512 179 E N 0.000 120.245 120.200 0.074 0.000 2.725 179 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 179 E CA 0.000 56.426 56.400 0.043 0.000 0.976 179 E CB 0.000 29.711 29.700 0.018 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440