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 2vhp_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.112 176.300 -0.313 0.000 0.893 12 R CA 0.000 55.883 56.100 -0.362 0.000 0.921 12 R CB 0.000 30.077 30.300 -0.371 0.000 0.687 13 K N -0.005 120.194 120.400 -0.334 0.000 2.511 13 K HA 0.308 4.628 4.320 -0.000 0.000 0.206 13 K C -0.850 175.727 176.600 -0.038 0.000 1.333 13 K CA 0.179 56.388 56.287 -0.131 0.000 0.957 13 K CB 0.848 33.310 32.500 -0.063 0.000 1.172 13 K HN -0.018 nan 8.250 nan 0.000 0.547 14 Q N -1.346 118.448 119.800 -0.010 0.000 3.001 14 Q HA -0.111 4.229 4.340 -0.000 0.000 0.109 14 Q C -0.197 175.852 176.000 0.081 0.000 1.575 14 Q CA 0.814 56.644 55.803 0.045 0.000 0.345 14 Q CB -0.981 27.762 28.738 0.008 0.000 0.591 14 Q HN 0.103 nan 8.270 nan 0.000 0.321 15 V N -2.215 117.762 119.914 0.105 0.000 5.313 15 V HA 0.601 4.721 4.120 -0.000 0.000 0.120 15 V C 0.615 176.757 176.094 0.080 0.000 1.155 15 V CA 0.315 62.669 62.300 0.089 0.000 1.083 15 V CB 0.644 32.527 31.823 0.101 0.000 1.455 15 V HN 1.415 nan 8.190 nan 0.000 0.640 16 S N 2.797 118.555 115.700 0.097 0.000 3.766 16 S HA -0.123 4.347 4.470 -0.000 0.000 0.416 16 S C -0.152 174.490 174.600 0.070 0.000 0.902 16 S CA 1.092 59.348 58.200 0.095 0.000 1.283 16 S CB -1.663 61.595 63.200 0.096 0.000 0.891 16 S HN 1.294 nan 8.310 nan 0.000 0.556 17 D N -1.179 119.255 120.400 0.058 0.000 2.848 17 D HA 0.320 4.960 4.640 -0.000 0.000 0.303 17 D C 0.474 176.790 176.300 0.027 0.000 1.665 17 D CA 0.142 54.166 54.000 0.040 0.000 0.807 17 D CB -0.465 40.355 40.800 0.034 0.000 1.288 17 D HN 0.517 nan 8.370 nan 0.000 0.441 18 G N 0.258 109.073 108.800 0.025 0.000 2.562 18 G HA2 0.575 4.535 3.960 -0.000 0.000 0.275 18 G HA3 0.575 4.535 3.960 -0.000 0.000 0.275 18 G C 0.464 175.348 174.900 -0.026 0.000 1.196 18 G CA -0.374 44.728 45.100 0.002 0.000 0.908 18 G HN 0.215 nan 8.290 nan 0.000 0.524 19 V N -2.040 117.849 119.914 -0.043 0.000 3.369 19 V HA 0.980 5.100 4.120 -0.000 0.000 0.301 19 V C 0.406 176.421 176.094 -0.132 0.000 1.184 19 V CA -0.513 61.726 62.300 -0.102 0.000 1.013 19 V CB 1.055 32.797 31.823 -0.135 0.000 1.230 19 V HN 1.556 nan 8.190 nan 0.000 0.464 20 A N -0.777 121.896 122.820 -0.246 0.000 2.587 20 A HA 0.857 5.177 4.320 -0.000 0.000 0.293 20 A C -1.438 175.905 177.584 -0.402 0.000 1.087 20 A CA -0.618 51.299 52.037 -0.200 0.000 0.692 20 A CB 1.471 20.375 19.000 -0.160 0.000 1.291 20 A HN 1.126 nan 8.150 nan 0.000 0.407 21 H N 0.457 119.510 119.070 -0.029 0.000 3.078 21 H HA 0.448 5.004 4.556 -0.000 0.000 0.319 21 H C -0.947 174.380 175.328 -0.002 0.000 0.995 21 H CA -0.239 55.800 56.048 -0.015 0.000 1.417 21 H CB 1.281 31.035 29.762 -0.015 0.000 1.598 21 H HN 0.475 nan 8.280 nan 0.000 0.515 22 I N 3.296 123.910 120.570 0.074 0.000 2.313 22 I HA 0.069 4.239 4.170 -0.000 0.000 0.286 22 I C 0.008 176.163 176.117 0.063 0.000 1.091 22 I CA -0.318 61.013 61.300 0.052 0.000 1.216 22 I CB -0.069 37.934 38.000 0.004 0.000 1.434 22 I HN 0.623 nan 8.210 nan 0.000 0.487 23 H N 5.752 124.817 119.070 -0.008 0.000 2.800 23 H HA 0.501 5.057 4.556 -0.000 0.000 0.291 23 H C -0.204 175.094 175.328 -0.050 0.000 1.076 23 H CA -0.320 55.705 56.048 -0.037 0.000 1.452 23 H CB 0.872 30.600 29.762 -0.058 0.000 1.461 23 H HN 0.670 nan 8.280 nan 0.000 0.488 24 A N 5.029 127.651 122.820 -0.330 0.000 2.536 24 A HA 0.348 4.668 4.320 -0.000 0.000 0.329 24 A C 0.100 177.487 177.584 -0.328 0.000 1.321 24 A CA -0.378 51.537 52.037 -0.204 0.000 0.804 24 A CB -0.127 18.805 19.000 -0.114 0.000 1.126 24 A HN 0.805 nan 8.150 nan 0.000 0.480 25 S N 1.013 116.561 115.700 -0.252 0.000 2.617 25 S HA 0.503 4.973 4.470 -0.000 0.000 0.259 25 S C 0.760 175.252 174.600 -0.180 0.000 1.301 25 S CA -0.133 57.899 58.200 -0.280 0.000 0.984 25 S CB 0.041 63.199 63.200 -0.070 0.000 0.954 25 S HN 0.376 nan 8.310 nan 0.000 0.572 26 F N 1.164 121.111 119.950 -0.006 0.000 2.060 26 F HA 0.086 4.613 4.527 -0.000 0.000 0.295 26 F C 2.083 177.893 175.800 0.017 0.000 1.120 26 F CA 1.298 59.299 58.000 0.002 0.000 1.205 26 F CB -1.386 37.615 39.000 0.001 0.000 0.986 26 F HN 0.486 nan 8.300 nan 0.000 0.470 27 N N 0.250 119.079 118.700 0.214 0.000 2.421 27 N HA 0.070 4.810 4.740 -0.000 0.000 0.201 27 N C -0.804 174.768 175.510 0.103 0.000 1.198 27 N CA 0.159 53.291 53.050 0.136 0.000 0.838 27 N CB -0.148 38.407 38.487 0.112 0.000 1.011 27 N HN 0.328 nan 8.380 nan 0.000 0.463 28 N N -2.187 116.569 118.700 0.094 0.000 4.107 28 N HA 0.150 4.890 4.740 -0.000 0.000 0.213 28 N C -2.004 173.548 175.510 0.070 0.000 1.216 28 N CA -0.402 52.697 53.050 0.082 0.000 0.925 28 N CB 0.896 39.424 38.487 0.069 0.000 1.541 28 N HN -0.197 nan 8.380 nan 0.000 0.524 29 T N 1.579 116.178 114.554 0.075 0.000 3.237 29 T HA 0.441 4.791 4.350 -0.000 0.000 0.319 29 T C -1.086 173.654 174.700 0.066 0.000 1.037 29 T CA -0.441 61.700 62.100 0.068 0.000 1.048 29 T CB 0.531 69.429 68.868 0.051 0.000 1.081 29 T HN 0.446 nan 8.240 nan 0.000 0.455 30 I N 1.131 121.743 120.570 0.071 0.000 2.525 30 I HA 0.870 5.040 4.170 -0.000 0.000 0.301 30 I C -0.181 175.965 176.117 0.048 0.000 0.992 30 I CA -1.228 60.089 61.300 0.028 0.000 1.162 30 I CB 1.520 39.478 38.000 -0.071 0.000 1.332 30 I HN 0.352 nan 8.210 nan 0.000 0.458 31 V N 1.288 121.239 119.914 0.061 0.000 2.325 31 V HA 0.575 4.695 4.120 -0.000 0.000 0.280 31 V C -0.096 176.063 176.094 0.110 0.000 1.016 31 V CA -0.285 62.056 62.300 0.069 0.000 0.818 31 V CB 0.436 32.289 31.823 0.051 0.000 1.019 31 V HN 0.923 nan 8.190 nan 0.000 0.434 32 T N 6.746 121.357 114.554 0.094 0.000 2.788 32 T HA 0.582 4.932 4.350 -0.000 0.000 0.296 32 T C -0.290 174.477 174.700 0.111 0.000 1.009 32 T CA -0.390 61.786 62.100 0.127 0.000 0.949 32 T CB 0.379 69.268 68.868 0.034 0.000 0.946 32 T HN 0.567 nan 8.240 nan 0.000 0.453 33 I N 5.138 125.756 120.570 0.079 0.000 2.337 33 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 33 I C 1.008 177.122 176.117 -0.006 0.000 1.046 33 I CA -0.159 61.143 61.300 0.004 0.000 1.324 33 I CB 0.921 38.885 38.000 -0.061 0.000 1.409 33 I HN 0.611 nan 8.210 nan 0.000 0.494 34 T N 4.661 119.228 114.554 0.021 0.000 2.807 34 T HA 0.429 4.779 4.350 -0.000 0.000 0.277 34 T C -0.785 173.905 174.700 -0.016 0.000 1.006 34 T CA -0.669 61.441 62.100 0.016 0.000 1.006 34 T CB 2.032 70.967 68.868 0.112 0.000 1.274 34 T HN 0.638 nan 8.240 nan 0.000 0.569 35 D N -0.305 120.091 120.400 -0.006 0.000 2.268 35 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 35 D C 1.573 177.886 176.300 0.022 0.000 1.008 35 D CA -0.761 53.239 54.000 -0.001 0.000 0.939 35 D CB 1.195 41.997 40.800 0.003 0.000 1.170 35 D HN 0.832 nan 8.370 nan 0.000 0.468 36 R N 1.061 121.572 120.500 0.018 0.000 2.227 36 R HA -0.337 4.003 4.340 -0.000 0.000 0.246 36 R C 1.578 177.894 176.300 0.028 0.000 1.119 36 R CA 1.452 57.564 56.100 0.019 0.000 0.930 36 R CB -1.144 29.168 30.300 0.020 0.000 0.912 36 R HN 0.518 nan 8.270 nan 0.000 0.435 37 Q N -0.030 119.786 119.800 0.027 0.000 1.857 37 Q HA -0.129 4.211 4.340 -0.000 0.000 0.237 37 Q C 1.953 177.975 176.000 0.036 0.000 1.004 37 Q CA 2.511 58.330 55.803 0.027 0.000 0.881 37 Q CB -0.300 28.452 28.738 0.023 0.000 0.946 37 Q HN 0.772 nan 8.270 nan 0.000 0.421 38 G N -1.302 107.519 108.800 0.035 0.000 4.378 38 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.191 38 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.191 38 G C -0.273 174.638 174.900 0.019 0.000 0.748 38 G CA -0.440 44.684 45.100 0.041 0.000 0.826 38 G HN 0.198 nan 8.290 nan 0.000 0.464 39 N N 1.869 120.576 118.700 0.012 0.000 2.412 39 N HA 0.478 5.218 4.740 -0.000 0.000 0.254 39 N C 0.857 176.362 175.510 -0.008 0.000 1.232 39 N CA 0.824 53.876 53.050 0.003 0.000 0.880 39 N CB 1.150 39.645 38.487 0.012 0.000 1.076 39 N HN 0.580 nan 8.380 nan 0.000 0.458 40 A N 1.728 124.542 122.820 -0.009 0.000 2.307 40 A HA 0.376 4.696 4.320 -0.000 0.000 0.271 40 A C 0.785 178.319 177.584 -0.085 0.000 1.188 40 A CA 0.393 52.424 52.037 -0.010 0.000 0.810 40 A CB 0.128 19.148 19.000 0.034 0.000 1.123 40 A HN 0.747 nan 8.150 nan 0.000 0.509 41 L N -2.241 118.910 121.223 -0.120 0.000 1.998 41 L HA 0.425 4.765 4.340 -0.000 0.000 0.194 41 L C 0.841 177.563 176.870 -0.247 0.000 1.198 41 L CA 0.445 55.065 54.840 -0.366 0.000 1.134 41 L CB 0.337 42.086 42.059 -0.518 0.000 2.366 41 L HN 0.948 nan 8.230 nan 0.000 0.504 42 G N -0.879 107.861 108.800 -0.100 0.000 2.623 42 G HA2 0.535 4.495 3.960 -0.000 0.000 0.290 42 G HA3 0.535 4.495 3.960 -0.000 0.000 0.290 42 G C -2.560 172.390 174.900 0.083 0.000 1.437 42 G CA -0.225 44.830 45.100 -0.075 0.000 0.798 42 G HN 0.164 nan 8.290 nan 0.000 0.488 43 W N -1.008 120.265 121.300 -0.044 0.000 2.982 43 W HA 0.773 5.433 4.660 -0.000 0.000 0.344 43 W C -0.987 175.510 176.519 -0.037 0.000 1.215 43 W CA -0.784 56.536 57.345 -0.041 0.000 1.182 43 W CB 0.950 30.386 29.460 -0.040 0.000 1.437 43 W HN 1.690 nan 8.180 nan 0.000 0.570 44 A N 0.689 123.861 122.820 0.585 0.000 2.467 44 A HA 0.842 5.162 4.320 -0.000 0.000 0.301 44 A C -1.179 176.621 177.584 0.360 0.000 1.126 44 A CA 0.008 52.338 52.037 0.488 0.000 0.632 44 A CB 1.246 20.316 19.000 0.116 0.000 1.331 44 A HN 1.199 nan 8.150 nan 0.000 0.482 45 T N -2.487 112.196 114.554 0.214 0.000 2.686 45 T HA 0.595 4.945 4.350 -0.000 0.000 0.308 45 T C 1.054 175.792 174.700 0.062 0.000 1.667 45 T CA 0.785 62.950 62.100 0.108 0.000 0.987 45 T CB 0.470 69.373 68.868 0.058 0.000 1.652 45 T HN 2.283 nan 8.240 nan 0.000 0.496 46 A N 1.259 124.122 122.820 0.073 0.000 1.885 46 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 46 A C 2.350 179.989 177.584 0.090 0.000 1.255 46 A CA 2.884 54.991 52.037 0.118 0.000 0.692 46 A CB -1.813 17.276 19.000 0.148 0.000 0.842 46 A HN 1.604 nan 8.150 nan 0.000 0.465 47 G N -1.302 107.556 108.800 0.097 0.000 2.564 47 G HA2 0.091 4.051 3.960 -0.000 0.000 0.217 47 G HA3 0.091 4.051 3.960 -0.000 0.000 0.217 47 G C 1.129 176.041 174.900 0.020 0.000 1.120 47 G CA 1.211 46.357 45.100 0.077 0.000 0.752 47 G HN 1.003 nan 8.290 nan 0.000 0.558 48 G N -0.610 108.199 108.800 0.016 0.000 2.985 48 G HA2 0.227 4.186 3.960 -0.000 0.000 0.209 48 G HA3 0.227 4.186 3.960 -0.000 0.000 0.209 48 G C 0.967 175.825 174.900 -0.069 0.000 1.165 48 G CA 0.485 45.606 45.100 0.035 0.000 0.776 48 G HN 0.320 nan 8.290 nan 0.000 0.541 49 S N 0.226 115.791 115.700 -0.225 0.000 2.624 49 S HA 0.435 4.905 4.470 -0.000 0.000 0.246 49 S C 1.094 175.335 174.600 -0.597 0.000 1.072 49 S CA 0.046 57.987 58.200 -0.433 0.000 1.045 49 S CB 0.325 63.156 63.200 -0.614 0.000 0.851 49 S HN 0.944 nan 8.310 nan 0.000 0.480 50 G N 1.396 110.021 108.800 -0.292 0.000 2.367 50 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.295 50 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.295 50 G C -0.016 174.862 174.900 -0.038 0.000 1.019 50 G CA -0.114 44.900 45.100 -0.143 0.000 1.224 50 G HN 0.495 nan 8.290 nan 0.000 0.510 51 F N -0.503 119.475 119.950 0.048 0.000 2.706 51 F HA 0.344 4.871 4.527 -0.000 0.000 0.313 51 F C 1.733 177.564 175.800 0.052 0.000 1.096 51 F CA -0.031 58.004 58.000 0.059 0.000 1.219 51 F CB 0.228 39.270 39.000 0.070 0.000 1.051 51 F HN 0.588 nan 8.300 nan 0.000 0.568 52 R N 0.593 121.219 120.500 0.209 0.000 1.193 52 R HA -0.248 4.092 4.340 -0.000 0.000 0.018 52 R C 1.306 177.675 176.300 0.116 0.000 0.960 52 R CA 2.243 58.422 56.100 0.131 0.000 1.987 52 R CB -1.664 28.704 30.300 0.112 0.000 0.132 52 R HN 0.508 nan 8.270 nan 0.000 0.732 53 G N -2.039 106.836 108.800 0.126 0.000 3.827 53 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.218 53 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.218 53 G C 0.662 175.610 174.900 0.080 0.000 0.892 53 G CA 0.810 45.969 45.100 0.099 0.000 0.857 53 G HN 0.754 nan 8.290 nan 0.000 0.508 54 S N 0.666 116.405 115.700 0.066 0.000 2.349 54 S HA -0.055 4.415 4.470 -0.000 0.000 0.216 54 S C 2.044 176.652 174.600 0.013 0.000 1.033 54 S CA 1.588 59.807 58.200 0.033 0.000 1.021 54 S CB -0.261 62.951 63.200 0.020 0.000 0.968 54 S HN 0.191 nan 8.310 nan 0.000 0.426 55 R N 1.261 121.750 120.500 -0.018 0.000 2.346 55 R HA 0.141 4.481 4.340 -0.000 0.000 0.199 55 R C 1.652 177.939 176.300 -0.022 0.000 1.015 55 R CA 0.271 56.291 56.100 -0.134 0.000 1.058 55 R CB -0.416 29.617 30.300 -0.445 0.000 0.921 55 R HN 0.542 nan 8.270 nan 0.000 0.475 56 K N 0.273 120.743 120.400 0.116 0.000 2.551 56 K HA 0.028 4.348 4.320 -0.000 0.000 0.192 56 K C 0.388 177.065 176.600 0.128 0.000 1.027 56 K CA 0.504 56.902 56.287 0.186 0.000 1.059 56 K CB 0.389 32.990 32.500 0.168 0.000 0.831 56 K HN -0.067 nan 8.250 nan 0.000 0.508 57 S N -0.665 115.086 115.700 0.086 0.000 2.666 57 S HA 0.006 4.476 4.470 -0.000 0.000 0.239 57 S C 0.375 175.015 174.600 0.067 0.000 1.031 57 S CA -0.308 57.939 58.200 0.078 0.000 1.015 57 S CB 0.868 64.103 63.200 0.058 0.000 0.981 57 S HN 0.452 nan 8.310 nan 0.000 0.547 58 T N 0.350 114.940 114.554 0.059 0.000 2.897 58 T HA 0.473 4.823 4.350 -0.000 0.000 0.278 58 T C -2.351 172.418 174.700 0.114 0.000 0.981 58 T CA -1.685 60.451 62.100 0.060 0.000 0.973 58 T CB 1.222 70.099 68.868 0.015 0.000 1.092 58 T HN -0.216 nan 8.240 nan 0.000 0.543 59 P HA 0.063 nan 4.420 nan 0.000 0.213 59 P C 1.501 178.931 177.300 0.216 0.000 1.176 59 P CA 0.506 63.691 63.100 0.141 0.000 0.894 59 P CB -0.249 31.517 31.700 0.109 0.000 0.771 60 F N 0.941 120.903 119.950 0.020 0.000 2.333 60 F HA 0.048 4.575 4.527 -0.000 0.000 0.300 60 F C 1.747 177.606 175.800 0.098 0.000 1.083 60 F CA 0.707 58.733 58.000 0.044 0.000 1.395 60 F CB -1.574 37.440 39.000 0.025 0.000 1.056 60 F HN -0.140 nan 8.300 nan 0.000 0.529 61 A N 0.861 123.814 122.820 0.222 0.000 2.015 61 A HA 0.203 4.523 4.320 -0.000 0.000 0.219 61 A C 2.345 180.013 177.584 0.141 0.000 1.163 61 A CA 1.146 53.283 52.037 0.168 0.000 0.646 61 A CB -1.333 17.813 19.000 0.242 0.000 0.806 61 A HN 0.544 nan 8.150 nan 0.000 0.448 62 A N -1.346 121.539 122.820 0.108 0.000 2.235 62 A HA 0.044 4.364 4.320 -0.000 0.000 0.208 62 A C 1.950 179.552 177.584 0.029 0.000 1.172 62 A CA 0.923 53.005 52.037 0.074 0.000 0.786 62 A CB -0.236 18.810 19.000 0.077 0.000 0.804 62 A HN 0.621 nan 8.150 nan 0.000 0.479 63 Q N -0.390 119.403 119.800 -0.012 0.000 2.084 63 Q HA -0.072 4.268 4.340 -0.000 0.000 0.194 63 Q C 2.200 178.152 176.000 -0.079 0.000 0.969 63 Q CA 1.610 57.391 55.803 -0.037 0.000 0.829 63 Q CB -0.206 28.515 28.738 -0.028 0.000 0.904 63 Q HN 0.596 nan 8.270 nan 0.000 0.464 64 V N -0.170 119.636 119.914 -0.180 0.000 2.453 64 V HA -0.269 3.851 4.120 -0.000 0.000 0.252 64 V C 2.229 178.269 176.094 -0.090 0.000 1.068 64 V CA 1.804 64.009 62.300 -0.159 0.000 1.070 64 V CB -1.661 30.025 31.823 -0.229 0.000 0.664 64 V HN 0.304 nan 8.190 nan 0.000 0.461 65 A N 1.025 123.812 122.820 -0.055 0.000 1.865 65 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 65 A C 2.523 180.105 177.584 -0.003 0.000 1.191 65 A CA 2.699 54.726 52.037 -0.016 0.000 0.623 65 A CB -1.216 17.798 19.000 0.024 0.000 0.826 65 A HN 0.893 nan 8.150 nan 0.000 0.444 66 A N 0.512 123.329 122.820 -0.006 0.000 1.972 66 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 66 A C 1.959 179.536 177.584 -0.013 0.000 1.169 66 A CA 1.762 53.793 52.037 -0.010 0.000 0.635 66 A CB -0.626 18.364 19.000 -0.015 0.000 0.810 66 A HN 0.801 nan 8.150 nan 0.000 0.446 67 E N -0.616 119.577 120.200 -0.012 0.000 2.051 67 E HA -0.129 4.221 4.350 -0.000 0.000 0.189 67 E C 2.101 178.698 176.600 -0.006 0.000 0.979 67 E CA 0.478 56.879 56.400 0.001 0.000 0.803 67 E CB -0.443 29.260 29.700 0.004 0.000 0.761 67 E HN 0.454 nan 8.360 nan 0.000 0.451 68 R N 0.561 121.045 120.500 -0.027 0.000 2.133 68 R HA -0.180 4.160 4.340 -0.000 0.000 0.247 68 R C 2.542 178.823 176.300 -0.031 0.000 1.151 68 R CA 1.558 57.635 56.100 -0.038 0.000 0.971 68 R CB -0.841 29.425 30.300 -0.057 0.000 0.866 68 R HN 0.360 nan 8.270 nan 0.000 0.447 69 C N 0.083 119.374 119.300 -0.015 0.000 2.440 69 C HA -0.085 4.375 4.460 -0.000 0.000 0.282 69 C C 2.794 177.776 174.990 -0.013 0.000 1.223 69 C CA 1.316 60.328 59.018 -0.010 0.000 1.744 69 C CB -1.064 26.679 27.740 0.005 0.000 2.061 69 C HN 0.584 nan 8.230 nan 0.000 0.456 70 A N -0.209 122.608 122.820 -0.004 0.000 2.225 70 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 70 A C 1.952 179.589 177.584 0.088 0.000 1.164 70 A CA 1.716 53.775 52.037 0.038 0.000 0.710 70 A CB -0.817 18.221 19.000 0.063 0.000 0.780 70 A HN 0.847 nan 8.150 nan 0.000 0.473 71 D N -0.190 120.237 120.400 0.045 0.000 2.371 71 D HA 0.084 4.724 4.640 -0.000 0.000 0.221 71 D C 1.455 177.769 176.300 0.023 0.000 0.986 71 D CA 1.002 55.023 54.000 0.034 0.000 0.899 71 D CB 0.094 40.898 40.800 0.006 0.000 0.902 71 D HN 0.392 nan 8.370 nan 0.000 0.530 72 A N 0.099 122.927 122.820 0.014 0.000 2.167 72 A HA 0.140 4.460 4.320 -0.000 0.000 0.208 72 A C 1.644 179.272 177.584 0.074 0.000 1.198 72 A CA 0.523 52.564 52.037 0.006 0.000 0.863 72 A CB 0.450 19.408 19.000 -0.070 0.000 0.904 72 A HN 0.230 nan 8.150 nan 0.000 0.484 73 V N -4.109 115.855 119.914 0.083 0.000 3.199 73 V HA 0.414 4.534 4.120 -0.000 0.000 0.331 73 V C 0.857 177.072 176.094 0.202 0.000 1.446 73 V CA 0.309 62.685 62.300 0.125 0.000 1.120 73 V CB -0.123 31.680 31.823 -0.033 0.000 1.051 73 V HN 0.281 nan 8.190 nan 0.000 0.495 74 K N 1.262 121.785 120.400 0.206 0.000 2.308 74 K HA 0.161 4.481 4.320 -0.000 0.000 0.197 74 K C 0.963 177.651 176.600 0.147 0.000 1.049 74 K CA 0.609 57.028 56.287 0.221 0.000 0.991 74 K CB 0.358 32.992 32.500 0.223 0.000 0.836 74 K HN 0.650 nan 8.250 nan 0.000 0.500 75 E N 0.322 120.597 120.200 0.125 0.000 2.515 75 E HA -0.106 4.244 4.350 -0.000 0.000 0.315 75 E C -0.533 176.126 176.600 0.098 0.000 1.523 75 E CA 0.267 56.710 56.400 0.071 0.000 1.704 75 E CB -0.214 29.507 29.700 0.036 0.000 1.395 75 E HN 0.367 nan 8.360 nan 0.000 0.490 76 Y N -0.922 119.398 120.300 0.032 0.000 3.146 76 Y HA 0.225 4.775 4.550 -0.000 0.000 0.304 76 Y C 1.143 177.068 175.900 0.040 0.000 0.996 76 Y CA 0.155 58.274 58.100 0.031 0.000 1.278 76 Y CB 0.885 39.363 38.460 0.031 0.000 1.375 76 Y HN 0.411 nan 8.280 nan 0.000 0.584 77 G N 1.334 110.245 108.800 0.185 0.000 2.179 77 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 77 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 77 G C -0.211 174.769 174.900 0.134 0.000 0.990 77 G CA 0.090 45.269 45.100 0.131 0.000 0.646 77 G HN 0.227 nan 8.290 nan 0.000 0.517 78 I N -1.116 119.563 120.570 0.181 0.000 2.354 78 I HA 0.702 4.872 4.170 -0.000 0.000 0.292 78 I C 0.127 176.384 176.117 0.233 0.000 0.989 78 I CA -1.008 60.426 61.300 0.225 0.000 1.188 78 I CB 1.473 39.636 38.000 0.271 0.000 1.342 78 I HN -0.203 nan 8.210 nan 0.000 0.457 79 K N 4.067 124.548 120.400 0.135 0.000 2.469 79 K HA 0.220 4.540 4.320 -0.000 0.000 0.204 79 K C -0.310 176.371 176.600 0.135 0.000 1.047 79 K CA -0.041 56.220 56.287 -0.043 0.000 1.072 79 K CB 0.241 32.677 32.500 -0.107 0.000 0.863 79 K HN 0.888 nan 8.250 nan 0.000 0.530 80 N N -0.019 118.857 118.700 0.292 0.000 2.367 80 N HA 0.274 5.014 4.740 -0.000 0.000 0.278 80 N C -1.384 174.233 175.510 0.177 0.000 1.117 80 N CA -0.560 52.637 53.050 0.245 0.000 0.867 80 N CB 1.226 39.783 38.487 0.118 0.000 1.649 80 N HN -0.212 nan 8.380 nan 0.000 0.479 81 L N 0.586 121.867 121.223 0.097 0.000 2.301 81 L HA 0.549 4.889 4.340 -0.000 0.000 0.264 81 L C -0.192 176.663 176.870 -0.026 0.000 1.016 81 L CA -0.519 54.311 54.840 -0.017 0.000 0.821 81 L CB 1.557 43.534 42.059 -0.137 0.000 1.346 81 L HN 0.600 nan 8.230 nan 0.000 0.429 82 E N 0.256 120.421 120.200 -0.058 0.000 2.133 82 E HA 0.539 4.889 4.350 -0.000 0.000 0.274 82 E C -1.259 175.266 176.600 -0.125 0.000 0.930 82 E CA -0.337 56.020 56.400 -0.073 0.000 0.770 82 E CB 1.740 31.399 29.700 -0.068 0.000 1.104 82 E HN 0.197 nan 8.360 nan 0.000 0.403 83 V N 3.951 123.799 119.914 -0.111 0.000 2.472 83 V HA 0.465 4.585 4.120 -0.000 0.000 0.290 83 V C -0.368 175.641 176.094 -0.141 0.000 1.037 83 V CA -0.705 61.515 62.300 -0.132 0.000 0.908 83 V CB 1.304 33.072 31.823 -0.092 0.000 0.985 83 V HN 0.660 nan 8.190 nan 0.000 0.454 84 M N 5.067 124.555 119.600 -0.187 0.000 2.393 84 M HA 0.658 5.138 4.480 -0.000 0.000 0.316 84 M C -0.813 175.449 176.300 -0.063 0.000 1.087 84 M CA -0.522 54.692 55.300 -0.144 0.000 0.937 84 M CB 2.008 34.456 32.600 -0.254 0.000 1.668 84 M HN 0.498 nan 8.290 nan 0.000 0.438 85 V N 1.088 120.984 119.914 -0.031 0.000 2.680 85 V HA 0.772 4.892 4.120 -0.000 0.000 0.309 85 V C -0.759 175.318 176.094 -0.028 0.000 1.052 85 V CA -0.935 61.351 62.300 -0.024 0.000 0.908 85 V CB 2.078 33.883 31.823 -0.030 0.000 1.001 85 V HN 0.756 nan 8.190 nan 0.000 0.431 86 K N 2.059 122.421 120.400 -0.062 0.000 2.565 86 K HA 0.681 5.001 4.320 -0.000 0.000 0.249 86 K C -0.059 176.396 176.600 -0.242 0.000 0.958 86 K CA -0.098 56.114 56.287 -0.124 0.000 0.806 86 K CB 1.892 34.332 32.500 -0.100 0.000 1.194 86 K HN 1.656 nan 8.250 nan 0.000 0.434 87 G N 4.321 112.991 108.800 -0.217 0.000 2.981 87 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 87 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 87 G C -2.506 172.258 174.900 -0.228 0.000 1.068 87 G CA -1.178 43.749 45.100 -0.289 0.000 0.806 87 G HN 0.337 nan 8.290 nan 0.000 0.568 88 P HA 0.413 nan 4.420 nan 0.000 0.272 88 P C 1.224 178.560 177.300 0.059 0.000 1.243 88 P CA 1.513 64.615 63.100 0.003 0.000 0.803 88 P CB 0.232 32.062 31.700 0.217 0.000 0.974 89 G N -1.198 107.719 108.800 0.196 0.000 2.472 89 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.205 89 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.205 89 G C -3.025 171.943 174.900 0.114 0.000 1.270 89 G CA -0.683 44.551 45.100 0.223 0.000 0.974 89 G HN 0.490 nan 8.290 nan 0.000 0.542 90 P HA 0.382 nan 4.420 nan 0.000 0.267 90 P C 0.987 178.330 177.300 0.072 0.000 1.200 90 P CA 1.609 64.761 63.100 0.087 0.000 0.772 90 P CB 0.359 32.116 31.700 0.096 0.000 0.855 91 G N 1.992 110.836 108.800 0.073 0.000 2.450 91 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.302 91 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.302 91 G C 1.206 176.132 174.900 0.043 0.000 0.957 91 G CA 0.935 46.073 45.100 0.063 0.000 1.005 91 G HN 0.697 nan 8.290 nan 0.000 0.514 92 R N -0.274 120.249 120.500 0.039 0.000 2.113 92 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 92 R C 2.337 178.646 176.300 0.016 0.000 1.129 92 R CA 2.341 58.454 56.100 0.022 0.000 0.915 92 R CB -0.351 29.965 30.300 0.027 0.000 0.837 92 R HN 0.596 nan 8.270 nan 0.000 0.430 93 E N -0.154 120.059 120.200 0.021 0.000 2.033 93 E HA -0.111 4.239 4.350 -0.000 0.000 0.189 93 E C 2.077 178.692 176.600 0.025 0.000 0.979 93 E CA 1.032 57.443 56.400 0.018 0.000 0.802 93 E CB -0.234 29.478 29.700 0.020 0.000 0.763 93 E HN 0.314 nan 8.360 nan 0.000 0.449 94 S N 0.306 116.028 115.700 0.037 0.000 2.414 94 S HA -0.341 4.129 4.470 -0.000 0.000 0.241 94 S C 2.160 176.785 174.600 0.042 0.000 1.079 94 S CA 2.164 60.393 58.200 0.048 0.000 1.087 94 S CB -0.695 62.546 63.200 0.068 0.000 0.927 94 S HN 0.440 nan 8.310 nan 0.000 0.456 95 T N 1.230 115.804 114.554 0.033 0.000 2.595 95 T HA -0.111 4.239 4.350 -0.000 0.000 0.264 95 T C 1.703 176.410 174.700 0.011 0.000 1.058 95 T CA 1.784 63.897 62.100 0.020 0.000 1.166 95 T CB -0.606 68.270 68.868 0.015 0.000 0.863 95 T HN 0.480 nan 8.240 nan 0.000 0.415 96 I N 0.715 121.288 120.570 0.004 0.000 2.064 96 I HA -0.279 3.891 4.170 -0.000 0.000 0.234 96 I C 2.802 178.928 176.117 0.014 0.000 1.019 96 I CA 2.074 63.373 61.300 -0.002 0.000 1.301 96 I CB -0.593 37.404 38.000 -0.004 0.000 1.017 96 I HN 0.294 nan 8.210 nan 0.000 0.392 97 R N 0.382 120.896 120.500 0.023 0.000 2.438 97 R HA -0.157 4.183 4.340 -0.000 0.000 0.227 97 R C 1.568 177.892 176.300 0.040 0.000 1.153 97 R CA 0.952 57.072 56.100 0.033 0.000 1.059 97 R CB -0.280 30.041 30.300 0.034 0.000 0.831 97 R HN 0.491 nan 8.270 nan 0.000 0.487 98 A N -0.864 121.978 122.820 0.036 0.000 2.382 98 A HA 0.110 4.430 4.320 -0.000 0.000 0.228 98 A C 1.396 179.006 177.584 0.043 0.000 1.217 98 A CA -0.089 51.973 52.037 0.041 0.000 0.923 98 A CB 0.416 19.437 19.000 0.034 0.000 0.979 98 A HN 0.155 nan 8.150 nan 0.000 0.515 99 L N -0.496 120.744 121.223 0.028 0.000 2.541 99 L HA 0.229 4.569 4.340 -0.000 0.000 0.187 99 L C 1.906 178.803 176.870 0.044 0.000 1.098 99 L CA 1.699 56.539 54.840 -0.001 0.000 0.846 99 L CB -0.788 41.234 42.059 -0.062 0.000 1.151 99 L HN 0.444 nan 8.230 nan 0.000 0.492 100 N N 1.254 119.976 118.700 0.036 0.000 2.036 100 N HA -0.229 4.511 4.740 -0.000 0.000 0.199 100 N C 0.960 176.548 175.510 0.130 0.000 1.036 100 N CA 1.884 54.981 53.050 0.079 0.000 0.870 100 N CB -0.430 38.085 38.487 0.047 0.000 1.055 100 N HN 0.341 nan 8.380 nan 0.000 0.436 101 A N -1.381 121.496 122.820 0.096 0.000 3.048 101 A HA 0.582 4.902 4.320 -0.000 0.000 0.264 101 A C 0.530 178.189 177.584 0.124 0.000 1.796 101 A CA 0.354 52.447 52.037 0.093 0.000 1.445 101 A CB -1.117 17.921 19.000 0.063 0.000 1.074 101 A HN 0.649 nan 8.150 nan 0.000 0.621 102 A N -0.161 122.785 122.820 0.210 0.000 2.631 102 A HA 0.510 4.830 4.320 -0.000 0.000 0.258 102 A C 1.156 178.875 177.584 0.225 0.000 1.027 102 A CA 0.674 52.880 52.037 0.283 0.000 1.015 102 A CB -0.399 18.835 19.000 0.390 0.000 1.206 102 A HN 2.151 nan 8.150 nan 0.000 0.556 103 G N -0.806 108.032 108.800 0.063 0.000 2.131 103 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.201 103 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.201 103 G C -0.295 174.302 174.900 -0.504 0.000 1.000 103 G CA 0.112 45.059 45.100 -0.254 0.000 0.680 103 G HN 0.578 nan 8.290 nan 0.000 0.514 104 F N 0.081 120.035 119.950 0.006 0.000 2.520 104 F HA 0.680 5.207 4.527 -0.000 0.000 0.322 104 F C 0.870 176.672 175.800 0.003 0.000 1.103 104 F CA -1.173 56.830 58.000 0.005 0.000 0.926 104 F CB 1.377 40.379 39.000 0.003 0.000 1.154 104 F HN -0.038 nan 8.300 nan 0.000 0.453 105 R N 1.978 122.570 120.500 0.153 0.000 2.679 105 R HA 0.562 4.902 4.340 -0.000 0.000 0.269 105 R C -0.818 175.549 176.300 0.111 0.000 1.076 105 R CA -0.427 55.733 56.100 0.100 0.000 1.160 105 R CB 0.996 31.333 30.300 0.061 0.000 1.054 105 R HN 0.793 nan 8.270 nan 0.000 0.507 106 I N 1.483 122.092 120.570 0.066 0.000 2.540 106 I HA 0.082 4.252 4.170 -0.000 0.000 0.280 106 I C 0.978 177.108 176.117 0.022 0.000 1.083 106 I CA -0.252 61.074 61.300 0.042 0.000 1.080 106 I CB 1.638 39.659 38.000 0.034 0.000 1.205 106 I HN 0.821 nan 8.210 nan 0.000 0.459 107 T N 2.894 117.458 114.554 0.016 0.000 2.788 107 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 107 T C 0.640 175.340 174.700 0.001 0.000 1.044 107 T CA 1.514 63.619 62.100 0.009 0.000 1.139 107 T CB -0.428 68.445 68.868 0.007 0.000 0.867 107 T HN 0.834 nan 8.240 nan 0.000 0.454 108 N N -0.266 118.430 118.700 -0.008 0.000 3.364 108 N HA 0.459 5.199 4.740 -0.000 0.000 0.294 108 N C -1.705 173.790 175.510 -0.025 0.000 1.562 108 N CA -0.830 52.212 53.050 -0.014 0.000 0.862 108 N CB 1.004 39.481 38.487 -0.016 0.000 1.691 108 N HN 0.147 nan 8.380 nan 0.000 0.572 109 I N -2.468 118.086 120.570 -0.026 0.000 2.672 109 I HA 0.189 4.359 4.170 -0.000 0.000 0.318 109 I C -0.439 175.661 176.117 -0.028 0.000 1.556 109 I CA -0.582 60.698 61.300 -0.034 0.000 0.779 109 I CB -0.125 37.860 38.000 -0.025 0.000 1.984 109 I HN 0.570 nan 8.210 nan 0.000 0.576 110 T N -2.243 112.293 114.554 -0.029 0.000 2.834 110 T HA 0.293 4.643 4.350 -0.000 0.000 0.298 110 T C 0.128 174.817 174.700 -0.017 0.000 0.966 110 T CA -0.142 61.947 62.100 -0.018 0.000 1.141 110 T CB 1.205 70.065 68.868 -0.013 0.000 0.905 110 T HN 0.285 nan 8.240 nan 0.000 0.535 111 D N 3.349 123.743 120.400 -0.011 0.000 2.383 111 D HA 0.150 4.790 4.640 -0.000 0.000 0.245 111 D C 0.448 176.746 176.300 -0.003 0.000 1.263 111 D CA -0.624 53.369 54.000 -0.011 0.000 0.936 111 D CB 0.081 40.874 40.800 -0.010 0.000 1.053 111 D HN 0.512 nan 8.370 nan 0.000 0.507 112 V N 2.396 122.312 119.914 0.003 0.000 2.112 112 V HA 0.213 4.333 4.120 -0.000 0.000 0.271 112 V C 0.887 176.984 176.094 0.005 0.000 1.465 112 V CA -0.776 61.532 62.300 0.013 0.000 1.419 112 V CB -0.002 31.840 31.823 0.033 0.000 1.409 112 V HN 0.315 nan 8.190 nan 0.000 0.495 113 T N 4.849 119.396 114.554 -0.011 0.000 2.728 113 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 113 T C -2.053 172.640 174.700 -0.013 0.000 0.940 113 T CA -0.960 61.122 62.100 -0.031 0.000 1.013 113 T CB 0.813 69.650 68.868 -0.052 0.000 0.912 113 T HN 0.544 nan 8.240 nan 0.000 0.484 114 P HA 0.472 nan 4.420 nan 0.000 0.275 114 P C -0.925 176.382 177.300 0.012 0.000 1.228 114 P CA -0.493 62.609 63.100 0.004 0.000 0.786 114 P CB 0.370 32.070 31.700 -0.000 0.000 0.927 115 I N -1.052 119.540 120.570 0.038 0.000 2.802 115 I HA 0.649 4.819 4.170 -0.000 0.000 0.298 115 I C -2.848 173.330 176.117 0.102 0.000 1.176 115 I CA -2.660 58.674 61.300 0.056 0.000 1.025 115 I CB 1.173 39.204 38.000 0.051 0.000 1.243 115 I HN 0.065 nan 8.210 nan 0.000 0.424 116 P HA 0.397 nan 4.420 nan 0.000 0.286 116 P C -0.934 176.499 177.300 0.221 0.000 1.269 116 P CA -0.255 62.911 63.100 0.111 0.000 0.787 116 P CB 0.346 32.079 31.700 0.055 0.000 0.920 117 H N 2.734 121.804 119.070 0.000 0.000 4.288 117 H HA 0.033 4.589 4.556 -0.000 0.000 0.184 117 H C 0.689 176.018 175.328 0.001 0.000 1.451 117 H CA 0.026 56.074 56.048 0.001 0.000 1.364 117 H CB -1.466 28.297 29.762 0.000 0.000 1.615 117 H HN 0.430 nan 8.280 nan 0.000 0.800 118 N N 0.174 118.939 118.700 0.108 0.000 2.735 118 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 118 N C 1.363 176.906 175.510 0.054 0.000 1.083 118 N CA 0.565 53.652 53.050 0.061 0.000 0.703 118 N CB -0.774 37.739 38.487 0.043 0.000 1.005 118 N HN 0.717 nan 8.380 nan 0.000 0.550 119 G N -0.034 108.799 108.800 0.054 0.000 2.736 119 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.214 119 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.214 119 G C 1.276 176.186 174.900 0.016 0.000 1.327 119 G CA 1.355 46.471 45.100 0.026 0.000 0.818 119 G HN 0.524 nan 8.290 nan 0.000 0.611 120 C N -1.907 117.401 119.300 0.013 0.000 1.709 120 C HA 0.798 5.258 4.460 -0.000 0.000 0.229 120 C C 0.665 175.663 174.990 0.012 0.000 3.002 120 C CA -0.568 58.456 59.018 0.009 0.000 1.897 120 C CB 0.402 28.145 27.740 0.004 0.000 2.506 120 C HN 0.523 nan 8.230 nan 0.000 0.288 121 R N 0.640 121.146 120.500 0.010 0.000 2.549 121 R HA 0.380 4.720 4.340 -0.000 0.000 0.291 121 R C -2.569 173.739 176.300 0.012 0.000 1.164 121 R CA -0.546 55.561 56.100 0.012 0.000 0.973 121 R CB 1.088 31.393 30.300 0.009 0.000 1.210 121 R HN 0.690 nan 8.270 nan 0.000 0.422 122 P HA 0.485 nan 4.420 nan 0.000 0.279 122 P C -2.584 174.726 177.300 0.017 0.000 1.282 122 P CA -0.889 62.222 63.100 0.018 0.000 0.788 122 P CB 0.437 32.151 31.700 0.024 0.000 1.139 123 P HA 0.393 nan 4.420 nan 0.000 0.288 123 P C -0.564 176.746 177.300 0.016 0.000 1.297 123 P CA -0.721 62.389 63.100 0.016 0.000 0.864 123 P CB 1.537 33.248 31.700 0.017 0.000 1.237 124 K N 0.201 120.609 120.400 0.013 0.000 2.708 124 K HA 0.092 4.412 4.320 -0.000 0.000 0.219 124 K C 1.266 177.873 176.600 0.012 0.000 1.068 124 K CA -0.111 56.183 56.287 0.011 0.000 1.212 124 K CB 0.074 32.579 32.500 0.008 0.000 0.978 124 K HN 0.394 nan 8.250 nan 0.000 0.475 125 K N 1.522 121.932 120.400 0.016 0.000 2.442 125 K HA -0.114 4.206 4.320 -0.000 0.000 0.199 125 K C 0.046 176.655 176.600 0.016 0.000 1.044 125 K CA 0.999 57.297 56.287 0.018 0.000 0.941 125 K CB 0.266 32.781 32.500 0.024 0.000 0.759 125 K HN 0.112 nan 8.250 nan 0.000 0.472 126 R N -0.612 119.896 120.500 0.013 0.000 2.574 126 R HA 0.245 4.585 4.340 -0.000 0.000 0.288 126 R C 0.043 176.345 176.300 0.003 0.000 1.004 126 R CA -0.535 55.569 56.100 0.007 0.000 0.895 126 R CB 1.878 32.181 30.300 0.005 0.000 1.191 126 R HN 0.055 nan 8.270 nan 0.000 0.444 127 R N 1.711 122.212 120.500 0.001 0.000 4.126 127 R HA 0.127 4.467 4.340 -0.000 0.000 0.128 127 R C 0.258 176.556 176.300 -0.003 0.000 0.687 127 R CA 0.283 56.383 56.100 -0.001 0.000 1.049 127 R CB 0.077 30.378 30.300 0.001 0.000 1.559 127 R HN 0.348 nan 8.270 nan 0.000 0.455 128 V N 0.000 119.912 119.914 -0.003 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 128 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556