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 3ohc_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.602 176.600 0.003 0.000 0.988 11 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 11 K CB 0.000 32.518 32.500 0.030 0.000 1.064 12 R N 1.665 122.185 120.500 0.034 0.000 2.740 12 R HA -0.052 4.288 4.340 -0.000 0.000 0.263 12 R C -0.896 175.446 176.300 0.070 0.000 0.997 12 R CA 1.226 57.351 56.100 0.043 0.000 1.108 12 R CB 0.341 30.670 30.300 0.049 0.000 0.969 12 R HN 0.341 nan 8.270 nan 0.000 0.431 13 Q N 1.776 121.611 119.800 0.059 0.000 2.284 13 Q HA 0.406 4.746 4.340 -0.000 0.000 0.269 13 Q C -1.487 174.552 176.000 0.065 0.000 1.026 13 Q CA -0.846 55.005 55.803 0.081 0.000 0.831 13 Q CB 2.567 31.328 28.738 0.038 0.000 1.322 13 Q HN 0.520 nan 8.270 nan 0.000 0.419 14 V N -1.948 118.012 119.914 0.077 0.000 3.102 14 V HA 0.959 5.079 4.120 -0.000 0.000 0.312 14 V C -0.390 175.735 176.094 0.052 0.000 1.135 14 V CA -0.158 62.174 62.300 0.053 0.000 1.022 14 V CB 1.705 33.555 31.823 0.045 0.000 1.056 14 V HN 0.867 nan 8.190 nan 0.000 0.436 15 A N 1.104 123.945 122.820 0.035 0.000 2.070 15 A HA 0.456 4.776 4.320 -0.000 0.000 0.202 15 A C 1.383 178.979 177.584 0.019 0.000 1.277 15 A CA 0.846 52.901 52.037 0.029 0.000 0.872 15 A CB -0.113 18.900 19.000 0.022 0.000 0.933 15 A HN 1.191 nan 8.150 nan 0.000 0.475 16 S N -0.061 115.649 115.700 0.017 0.000 2.465 16 S HA 0.565 5.035 4.470 -0.000 0.000 0.279 16 S C 0.386 174.993 174.600 0.012 0.000 1.201 16 S CA 0.245 58.452 58.200 0.010 0.000 1.053 16 S CB 0.515 63.720 63.200 0.009 0.000 0.953 16 S HN 0.809 nan 8.310 nan 0.000 0.488 17 G N 3.687 112.489 108.800 0.003 0.000 3.000 17 G HA2 0.661 4.621 3.960 -0.000 0.000 0.170 17 G HA3 0.661 4.621 3.960 -0.000 0.000 0.170 17 G C -1.086 173.802 174.900 -0.020 0.000 1.160 17 G CA -0.692 44.410 45.100 0.003 0.000 0.945 17 G HN 0.765 nan 8.290 nan 0.000 0.593 18 R N -1.392 119.090 120.500 -0.031 0.000 2.664 18 R HA 0.599 4.939 4.340 -0.000 0.000 0.260 18 R C -1.735 174.495 176.300 -0.117 0.000 1.062 18 R CA -0.144 55.894 56.100 -0.104 0.000 0.902 18 R CB 1.621 31.849 30.300 -0.121 0.000 1.258 18 R HN 1.116 nan 8.270 nan 0.000 0.465 19 A N 2.467 125.154 122.820 -0.223 0.000 2.401 19 A HA 0.759 5.079 4.320 -0.000 0.000 0.310 19 A C -1.899 175.516 177.584 -0.281 0.000 1.075 19 A CA -0.455 51.497 52.037 -0.142 0.000 0.746 19 A CB 1.217 20.176 19.000 -0.067 0.000 1.277 19 A HN 0.586 nan 8.150 nan 0.000 0.425 20 Y N 0.514 120.835 120.300 0.034 0.000 2.406 20 Y HA 0.583 5.133 4.550 -0.000 0.000 0.340 20 Y C -0.711 175.227 175.900 0.063 0.000 0.975 20 Y CA -0.447 57.680 58.100 0.045 0.000 1.056 20 Y CB 2.196 40.682 38.460 0.044 0.000 1.210 20 Y HN 0.510 nan 8.280 nan 0.000 0.448 21 I N 3.000 123.708 120.570 0.230 0.000 2.406 21 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 21 I C -0.839 175.388 176.117 0.183 0.000 0.999 21 I CA -0.662 60.735 61.300 0.163 0.000 1.124 21 I CB 1.338 39.386 38.000 0.080 0.000 1.289 21 I HN 0.536 nan 8.210 nan 0.000 0.441 22 H N 4.975 124.083 119.070 0.063 0.000 2.638 22 H HA 0.726 5.282 4.556 -0.000 0.000 0.317 22 H C -0.390 174.947 175.328 0.014 0.000 1.006 22 H CA -0.557 55.516 56.048 0.041 0.000 1.222 22 H CB 1.399 31.188 29.762 0.046 0.000 1.419 22 H HN 0.656 nan 8.280 nan 0.000 0.489 23 A N 4.426 127.122 122.820 -0.207 0.000 3.157 23 A HA 0.262 4.582 4.320 -0.000 0.000 0.276 23 A C 0.153 177.574 177.584 -0.272 0.000 1.524 23 A CA -0.362 51.562 52.037 -0.189 0.000 1.236 23 A CB -0.370 18.512 19.000 -0.196 0.000 1.173 23 A HN 0.549 nan 8.150 nan 0.000 0.595 24 S N -0.025 115.600 115.700 -0.125 0.000 2.545 24 S HA 0.355 4.825 4.470 -0.000 0.000 0.275 24 S C 0.922 175.504 174.600 -0.030 0.000 1.299 24 S CA -0.384 57.800 58.200 -0.026 0.000 1.048 24 S CB 0.056 63.350 63.200 0.158 0.000 0.938 24 S HN 0.526 nan 8.310 nan 0.000 0.496 25 Y N 3.294 123.606 120.300 0.020 0.000 2.315 25 Y HA -0.059 4.491 4.550 -0.000 0.000 0.288 25 Y C 2.116 178.035 175.900 0.031 0.000 1.154 25 Y CA 0.879 58.987 58.100 0.013 0.000 1.229 25 Y CB -0.213 38.242 38.460 -0.007 0.000 0.980 25 Y HN 0.570 nan 8.280 nan 0.000 0.540 26 N N -0.539 118.288 118.700 0.211 0.000 2.254 26 N HA 0.039 4.779 4.740 -0.000 0.000 0.190 26 N C -0.380 175.201 175.510 0.119 0.000 1.107 26 N CA 0.343 53.480 53.050 0.145 0.000 0.869 26 N CB 0.272 38.840 38.487 0.135 0.000 0.983 26 N HN 0.256 nan 8.380 nan 0.000 0.487 27 N N -0.983 117.789 118.700 0.119 0.000 3.452 27 N HA 0.133 4.873 4.740 -0.000 0.000 0.231 27 N C -1.898 173.677 175.510 0.109 0.000 1.264 27 N CA -0.127 52.991 53.050 0.113 0.000 0.928 27 N CB 0.822 39.384 38.487 0.125 0.000 1.547 27 N HN -0.267 nan 8.380 nan 0.000 0.509 28 T N 2.083 116.697 114.554 0.100 0.000 2.885 28 T HA 0.737 5.087 4.350 -0.000 0.000 0.285 28 T C -0.465 174.312 174.700 0.129 0.000 1.019 28 T CA -0.564 61.594 62.100 0.097 0.000 1.010 28 T CB 0.828 69.728 68.868 0.054 0.000 1.022 28 T HN 0.498 nan 8.240 nan 0.000 0.466 29 I N 2.104 122.775 120.570 0.167 0.000 2.680 29 I HA 0.650 4.820 4.170 -0.000 0.000 0.291 29 I C -1.636 174.595 176.117 0.190 0.000 1.244 29 I CA -1.128 60.282 61.300 0.183 0.000 1.042 29 I CB 1.506 39.615 38.000 0.183 0.000 1.277 29 I HN 0.542 nan 8.210 nan 0.000 0.423 30 V N 2.750 122.768 119.914 0.173 0.000 2.604 30 V HA 0.756 4.876 4.120 -0.000 0.000 0.305 30 V C -0.468 175.748 176.094 0.202 0.000 1.043 30 V CA -0.367 62.031 62.300 0.164 0.000 0.888 30 V CB 1.417 33.300 31.823 0.101 0.000 0.995 30 V HN 0.823 nan 8.190 nan 0.000 0.429 31 T N 4.971 119.656 114.554 0.218 0.000 2.861 31 T HA 0.740 5.090 4.350 -0.000 0.000 0.287 31 T C -0.767 174.064 174.700 0.218 0.000 1.003 31 T CA -0.415 61.828 62.100 0.238 0.000 0.977 31 T CB 0.915 69.899 68.868 0.194 0.000 0.996 31 T HN 0.682 nan 8.240 nan 0.000 0.448 32 I N 4.605 125.265 120.570 0.149 0.000 2.377 32 I HA 0.495 4.665 4.170 -0.000 0.000 0.293 32 I C 0.768 176.940 176.117 0.091 0.000 0.987 32 I CA -0.743 60.614 61.300 0.096 0.000 1.185 32 I CB 1.977 39.990 38.000 0.023 0.000 1.341 32 I HN 0.693 nan 8.210 nan 0.000 0.455 33 T N 0.326 114.946 114.554 0.109 0.000 2.858 33 T HA 0.526 4.875 4.350 -0.000 0.000 0.285 33 T C -0.614 174.124 174.700 0.065 0.000 1.052 33 T CA -0.946 61.217 62.100 0.104 0.000 1.009 33 T CB 1.851 70.836 68.868 0.196 0.000 1.241 33 T HN 0.553 nan 8.240 nan 0.000 0.542 34 D N -0.322 120.114 120.400 0.060 0.000 2.433 34 D HA 0.355 4.995 4.640 -0.000 0.000 0.255 34 D C -2.109 174.223 176.300 0.053 0.000 1.226 34 D CA -2.293 51.736 54.000 0.048 0.000 1.015 34 D CB -0.458 40.368 40.800 0.044 0.000 1.091 34 D HN 0.254 nan 8.370 nan 0.000 0.527 35 P HA 0.050 nan 4.420 nan 0.000 0.242 35 P C -0.078 177.249 177.300 0.046 0.000 1.197 35 P CA 0.624 63.746 63.100 0.035 0.000 0.765 35 P CB 0.210 31.923 31.700 0.022 0.000 0.936 36 D N -1.535 118.894 120.400 0.049 0.000 2.301 36 D HA 0.137 4.777 4.640 -0.000 0.000 0.206 36 D C 1.786 178.122 176.300 0.062 0.000 0.979 36 D CA 1.258 55.286 54.000 0.046 0.000 0.874 36 D CB -0.138 40.682 40.800 0.034 0.000 0.968 36 D HN 0.141 nan 8.370 nan 0.000 0.510 37 G N 0.006 108.858 108.800 0.087 0.000 2.255 37 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.196 37 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.196 37 G C 0.031 174.970 174.900 0.066 0.000 0.998 37 G CA -0.551 44.617 45.100 0.113 0.000 0.656 37 G HN 0.200 nan 8.290 nan 0.000 0.490 38 N N 2.937 121.664 118.700 0.045 0.000 2.406 38 N HA 0.301 5.041 4.740 -0.000 0.000 0.265 38 N C -2.797 172.733 175.510 0.034 0.000 1.203 38 N CA -0.716 52.349 53.050 0.025 0.000 0.945 38 N CB 0.998 39.498 38.487 0.022 0.000 1.165 38 N HN 0.152 nan 8.380 nan 0.000 0.485 39 P HA -0.022 nan 4.420 nan 0.000 0.261 39 P C 0.784 178.096 177.300 0.020 0.000 1.183 39 P CA 0.022 63.145 63.100 0.040 0.000 0.761 39 P CB 0.620 32.334 31.700 0.024 0.000 0.785 40 I N 1.006 121.568 120.570 -0.013 0.000 2.628 40 I HA 0.082 4.252 4.170 -0.000 0.000 0.255 40 I C 0.958 176.942 176.117 -0.221 0.000 1.119 40 I CA 1.429 62.651 61.300 -0.129 0.000 1.448 40 I CB -0.868 37.029 38.000 -0.170 0.000 1.133 40 I HN 0.272 nan 8.210 nan 0.000 0.438 41 T N 0.967 115.459 114.554 -0.103 0.000 2.769 41 T HA 0.477 4.827 4.350 -0.000 0.000 0.306 41 T C -1.763 173.011 174.700 0.124 0.000 1.400 41 T CA -0.578 61.489 62.100 -0.056 0.000 1.007 41 T CB 2.722 71.445 68.868 -0.241 0.000 1.392 41 T HN 0.318 nan 8.240 nan 0.000 0.500 42 W N -0.281 120.975 121.300 -0.073 0.000 3.025 42 W HA 0.852 5.512 4.660 0.000 0.000 0.343 42 W C -1.325 175.170 176.519 -0.039 0.000 1.246 42 W CA -0.914 56.405 57.345 -0.044 0.000 1.178 42 W CB 0.901 30.335 29.460 -0.043 0.000 1.463 42 W HN 0.803 nan 8.180 nan 0.000 0.578 43 S N 0.464 116.196 115.700 0.054 0.000 2.611 43 S HA 0.744 5.214 4.470 -0.000 0.000 0.268 43 S C -1.157 173.522 174.600 0.131 0.000 1.156 43 S CA 0.127 58.219 58.200 -0.180 0.000 0.817 43 S CB 1.229 64.274 63.200 -0.259 0.000 1.122 43 S HN 1.182 nan 8.310 nan 0.000 0.466 44 S N -0.003 115.734 115.700 0.062 0.000 2.643 44 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 44 S C 0.969 175.600 174.600 0.052 0.000 1.166 44 S CA -0.162 58.113 58.200 0.125 0.000 0.815 44 S CB 0.581 63.927 63.200 0.243 0.000 1.139 44 S HN 1.340 nan 8.310 nan 0.000 0.472 45 G N 0.149 108.993 108.800 0.073 0.000 2.479 45 G HA2 0.127 4.087 3.960 -0.000 0.000 0.220 45 G HA3 0.127 4.087 3.960 -0.000 0.000 0.220 45 G C 1.159 176.100 174.900 0.069 0.000 1.115 45 G CA 0.853 45.992 45.100 0.065 0.000 0.757 45 G HN 1.225 nan 8.290 nan 0.000 0.560 46 G N 0.379 109.230 108.800 0.084 0.000 2.430 46 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 46 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 46 G C 1.428 176.344 174.900 0.026 0.000 1.146 46 G CA 0.975 46.122 45.100 0.079 0.000 0.793 46 G HN 0.362 nan 8.290 nan 0.000 0.537 47 V N 1.638 121.546 119.914 -0.011 0.000 3.623 47 V HA 0.103 4.223 4.120 -0.000 0.000 0.274 47 V C 1.407 177.425 176.094 -0.127 0.000 1.244 47 V CA -0.008 62.233 62.300 -0.098 0.000 1.182 47 V CB -1.000 30.677 31.823 -0.244 0.000 0.925 47 V HN 0.157 nan 8.190 nan 0.000 0.462 48 I N 1.368 121.870 120.570 -0.114 0.000 6.424 48 I HA 0.441 4.611 4.170 -0.000 0.000 0.182 48 I C 1.988 178.015 176.117 -0.151 0.000 0.947 48 I CA 0.890 62.081 61.300 -0.182 0.000 1.981 48 I CB -0.769 37.055 38.000 -0.294 0.000 1.368 48 I HN 0.180 nan 8.210 nan 0.000 0.516 49 G N -1.095 107.570 108.800 -0.225 0.000 3.274 49 G HA2 0.143 4.103 3.960 -0.000 0.000 0.250 49 G HA3 0.143 4.103 3.960 -0.000 0.000 0.250 49 G C 0.006 174.954 174.900 0.080 0.000 1.024 49 G CA -0.041 45.004 45.100 -0.092 0.000 0.840 49 G HN 0.331 nan 8.290 nan 0.000 0.522 50 Y N 1.218 121.532 120.300 0.023 0.000 2.436 50 Y HA 0.342 4.892 4.550 -0.000 0.000 0.343 50 Y C 0.546 176.468 175.900 0.036 0.000 1.008 50 Y CA -0.446 57.676 58.100 0.037 0.000 1.241 50 Y CB 1.033 39.519 38.460 0.044 0.000 1.153 50 Y HN -0.118 nan 8.280 nan 0.000 0.521 51 K N 3.956 124.477 120.400 0.202 0.000 2.687 51 K HA 0.518 4.838 4.320 -0.000 0.000 0.197 51 K C -0.357 176.295 176.600 0.086 0.000 1.049 51 K CA -0.166 56.193 56.287 0.121 0.000 1.030 51 K CB 0.291 32.849 32.500 0.096 0.000 1.261 51 K HN 0.927 nan 8.250 nan 0.000 0.565 52 G N 0.118 108.965 108.800 0.077 0.000 2.609 52 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.082 52 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.082 52 G C 0.096 175.024 174.900 0.048 0.000 1.075 52 G CA 0.055 45.185 45.100 0.051 0.000 1.172 52 G HN 0.273 nan 8.290 nan 0.000 0.532 53 S N 0.098 115.815 115.700 0.028 0.000 2.503 53 S HA 0.101 4.571 4.470 -0.000 0.000 0.217 53 S C 1.872 176.478 174.600 0.010 0.000 0.999 53 S CA 0.752 58.970 58.200 0.029 0.000 0.914 53 S CB -0.001 63.211 63.200 0.021 0.000 0.782 53 S HN 0.536 nan 8.310 nan 0.000 0.520 54 R N 1.802 122.285 120.500 -0.029 0.000 2.211 54 R HA -0.021 4.319 4.340 -0.000 0.000 0.240 54 R C 1.926 178.222 176.300 -0.006 0.000 1.144 54 R CA 1.268 57.297 56.100 -0.117 0.000 0.992 54 R CB -0.375 29.770 30.300 -0.258 0.000 0.869 54 R HN 0.469 nan 8.270 nan 0.000 0.462 55 K N -0.148 120.298 120.400 0.077 0.000 2.217 55 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 55 K C 2.132 178.793 176.600 0.102 0.000 1.051 55 K CA 1.071 57.435 56.287 0.128 0.000 0.952 55 K CB -0.000 32.572 32.500 0.120 0.000 0.736 55 K HN 0.307 nan 8.250 nan 0.000 0.453 56 G N 1.156 110.002 108.800 0.076 0.000 2.421 56 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 56 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 56 G C 0.515 175.449 174.900 0.057 0.000 1.143 56 G CA 0.249 45.389 45.100 0.067 0.000 0.784 56 G HN 0.196 nan 8.290 nan 0.000 0.541 57 T N 2.703 117.293 114.554 0.059 0.000 2.923 57 T HA 0.058 4.408 4.350 -0.000 0.000 0.320 57 T C -0.868 173.883 174.700 0.085 0.000 1.074 57 T CA -0.024 62.118 62.100 0.071 0.000 1.131 57 T CB 1.365 70.287 68.868 0.090 0.000 1.058 57 T HN 0.088 nan 8.240 nan 0.000 0.535 58 P HA -0.151 nan 4.420 nan 0.000 0.216 58 P C 1.347 178.723 177.300 0.127 0.000 1.153 58 P CA 1.139 64.289 63.100 0.084 0.000 0.848 58 P CB -0.111 31.634 31.700 0.075 0.000 0.787 59 Y N 1.854 122.192 120.300 0.063 0.000 2.081 59 Y HA -0.232 4.318 4.550 -0.000 0.000 0.280 59 Y C 2.602 178.583 175.900 0.135 0.000 1.163 59 Y CA 1.898 60.056 58.100 0.096 0.000 1.135 59 Y CB -1.373 37.160 38.460 0.122 0.000 0.970 59 Y HN -0.055 nan 8.280 nan 0.000 0.498 60 A N 0.643 123.507 122.820 0.074 0.000 1.883 60 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 60 A C 2.500 180.046 177.584 -0.063 0.000 1.186 60 A CA 2.481 54.534 52.037 0.027 0.000 0.624 60 A CB -1.659 17.502 19.000 0.267 0.000 0.822 60 A HN 0.688 nan 8.150 nan 0.000 0.444 61 A N -0.789 122.030 122.820 -0.002 0.000 1.883 61 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 61 A C 2.217 179.774 177.584 -0.045 0.000 1.186 61 A CA 1.996 54.030 52.037 -0.006 0.000 0.624 61 A CB -0.700 18.310 19.000 0.016 0.000 0.822 61 A HN 0.713 nan 8.150 nan 0.000 0.444 62 Q N -0.351 119.412 119.800 -0.061 0.000 1.927 62 Q HA -0.228 4.112 4.340 -0.000 0.000 0.210 62 Q C 2.087 178.006 176.000 -0.135 0.000 1.001 62 Q CA 2.014 57.773 55.803 -0.073 0.000 0.862 62 Q CB -0.423 28.290 28.738 -0.042 0.000 0.934 62 Q HN 0.599 nan 8.270 nan 0.000 0.420 63 L N 0.436 121.494 121.223 -0.275 0.000 2.040 63 L HA -0.371 3.969 4.340 -0.000 0.000 0.228 63 L C 2.623 179.389 176.870 -0.173 0.000 1.092 63 L CA 1.975 56.645 54.840 -0.283 0.000 0.805 63 L CB -0.742 41.044 42.059 -0.456 0.000 0.905 63 L HN 0.519 nan 8.230 nan 0.000 0.443 64 A N -0.674 122.061 122.820 -0.141 0.000 1.859 64 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 64 A C 2.440 179.980 177.584 -0.074 0.000 1.198 64 A CA 2.442 54.422 52.037 -0.095 0.000 0.629 64 A CB -1.163 17.811 19.000 -0.042 0.000 0.830 64 A HN 0.544 nan 8.150 nan 0.000 0.446 65 A N -0.644 122.147 122.820 -0.050 0.000 1.997 65 A HA -0.115 4.205 4.320 -0.000 0.000 0.221 65 A C 2.176 179.734 177.584 -0.044 0.000 1.172 65 A CA 1.745 53.763 52.037 -0.032 0.000 0.645 65 A CB -0.612 18.376 19.000 -0.020 0.000 0.813 65 A HN 0.526 nan 8.150 nan 0.000 0.454 66 L N -1.030 120.156 121.223 -0.061 0.000 1.993 66 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 66 L C 2.483 179.311 176.870 -0.070 0.000 1.074 66 L CA 1.643 56.448 54.840 -0.059 0.000 0.746 66 L CB -0.848 41.173 42.059 -0.064 0.000 0.896 66 L HN 0.443 nan 8.230 nan 0.000 0.435 67 D N 0.358 120.701 120.400 -0.095 0.000 2.239 67 D HA -0.220 4.420 4.640 -0.000 0.000 0.202 67 D C 1.909 178.138 176.300 -0.118 0.000 0.993 67 D CA 1.428 55.360 54.000 -0.113 0.000 0.874 67 D CB 0.431 41.142 40.800 -0.148 0.000 0.922 67 D HN 0.353 nan 8.370 nan 0.000 0.464 68 A N 1.020 123.779 122.820 -0.101 0.000 1.840 68 A HA 0.093 4.413 4.320 -0.000 0.000 0.214 68 A C 2.486 180.032 177.584 -0.064 0.000 1.198 68 A CA 2.019 54.003 52.037 -0.089 0.000 0.608 68 A CB -1.027 17.945 19.000 -0.046 0.000 0.839 68 A HN 0.288 nan 8.150 nan 0.000 0.443 69 A N 0.266 123.060 122.820 -0.044 0.000 1.859 69 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 69 A C 2.076 179.645 177.584 -0.024 0.000 1.198 69 A CA 2.900 54.919 52.037 -0.029 0.000 0.629 69 A CB -0.725 18.261 19.000 -0.024 0.000 0.830 69 A HN 0.523 nan 8.150 nan 0.000 0.446 70 K N 0.174 120.556 120.400 -0.031 0.000 2.049 70 K HA -0.232 4.088 4.320 -0.000 0.000 0.219 70 K C 1.839 178.436 176.600 -0.004 0.000 1.056 70 K CA 2.519 58.793 56.287 -0.021 0.000 0.946 70 K CB -0.336 32.142 32.500 -0.037 0.000 0.723 70 K HN 0.527 nan 8.250 nan 0.000 0.453 71 K N -0.740 119.645 120.400 -0.025 0.000 2.365 71 K HA 0.024 4.344 4.320 -0.000 0.000 0.199 71 K C 1.949 178.566 176.600 0.028 0.000 1.045 71 K CA 0.851 57.138 56.287 -0.000 0.000 0.962 71 K CB 0.037 32.493 32.500 -0.073 0.000 0.759 71 K HN 0.297 nan 8.250 nan 0.000 0.469 72 A N 0.993 123.806 122.820 -0.013 0.000 2.021 72 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 72 A C 2.059 179.690 177.584 0.078 0.000 1.163 72 A CA 0.584 52.615 52.037 -0.011 0.000 0.676 72 A CB -0.133 18.845 19.000 -0.036 0.000 0.818 72 A HN 0.065 nan 8.150 nan 0.000 0.453 73 M N -0.058 119.581 119.600 0.064 0.000 2.117 73 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 73 M C 1.961 178.316 176.300 0.091 0.000 1.065 73 M CA 1.573 56.910 55.300 0.062 0.000 1.114 73 M CB -1.233 31.386 32.600 0.032 0.000 1.361 73 M HN 0.408 nan 8.290 nan 0.000 0.408 74 A N -1.172 121.719 122.820 0.118 0.000 2.416 74 A HA 0.076 4.396 4.320 -0.000 0.000 0.252 74 A C 0.391 178.049 177.584 0.123 0.000 1.353 74 A CA 0.199 52.290 52.037 0.090 0.000 0.996 74 A CB -0.942 18.092 19.000 0.057 0.000 0.961 74 A HN 0.509 nan 8.150 nan 0.000 0.523 75 Y N -2.104 118.194 120.300 -0.005 0.000 2.610 75 Y HA 0.367 4.917 4.550 -0.000 0.000 0.254 75 Y C 1.621 177.523 175.900 0.002 0.000 1.110 75 Y CA -0.049 58.052 58.100 0.001 0.000 1.238 75 Y CB 0.910 39.373 38.460 0.006 0.000 1.322 75 Y HN 0.504 nan 8.280 nan 0.000 0.547 76 G N 0.269 109.141 108.800 0.119 0.000 2.195 76 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.224 76 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.224 76 G C 0.289 175.227 174.900 0.063 0.000 0.990 76 G CA -0.053 45.088 45.100 0.068 0.000 0.639 76 G HN 0.117 nan 8.290 nan 0.000 0.514 77 M N 1.516 121.164 119.600 0.079 0.000 2.251 77 M HA 0.456 4.936 4.480 -0.000 0.000 0.343 77 M C 1.215 177.532 176.300 0.029 0.000 1.245 77 M CA 1.125 56.453 55.300 0.048 0.000 1.061 77 M CB 0.566 33.190 32.600 0.039 0.000 1.723 77 M HN 0.363 nan 8.290 nan 0.000 0.449 78 Q N 1.630 121.441 119.800 0.019 0.000 2.534 78 Q HA 0.224 4.564 4.340 -0.000 0.000 0.207 78 Q C -0.244 175.758 176.000 0.003 0.000 0.735 78 Q CA 0.355 56.164 55.803 0.010 0.000 0.904 78 Q CB 0.539 29.283 28.738 0.010 0.000 1.294 78 Q HN 0.829 nan 8.270 nan 0.000 0.553 79 S N 0.881 116.582 115.700 0.001 0.000 2.509 79 S HA 0.679 5.149 4.470 -0.000 0.000 0.297 79 S C -0.348 174.245 174.600 -0.013 0.000 1.118 79 S CA -0.616 57.580 58.200 -0.006 0.000 1.074 79 S CB 1.958 65.154 63.200 -0.006 0.000 1.038 79 S HN 0.204 nan 8.310 nan 0.000 0.498 80 V N -0.806 119.094 119.914 -0.024 0.000 2.733 80 V HA 0.610 4.730 4.120 -0.000 0.000 0.306 80 V C -1.803 174.256 176.094 -0.057 0.000 1.084 80 V CA -0.986 61.290 62.300 -0.040 0.000 0.905 80 V CB 1.653 33.450 31.823 -0.043 0.000 1.010 80 V HN 0.810 nan 8.190 nan 0.000 0.424 81 D N 3.992 124.345 120.400 -0.079 0.000 2.468 81 D HA 0.451 5.091 4.640 -0.000 0.000 0.218 81 D C 0.262 176.476 176.300 -0.145 0.000 1.155 81 D CA -0.065 53.881 54.000 -0.091 0.000 0.924 81 D CB 1.383 42.136 40.800 -0.080 0.000 1.029 81 D HN 0.595 nan 8.370 nan 0.000 0.515 82 V N 3.057 122.901 119.914 -0.115 0.000 2.788 82 V HA 0.076 4.196 4.120 -0.000 0.000 0.307 82 V C 0.620 176.623 176.094 -0.150 0.000 1.069 82 V CA 0.278 62.498 62.300 -0.132 0.000 1.173 82 V CB 0.420 32.200 31.823 -0.072 0.000 0.925 82 V HN 0.477 nan 8.190 nan 0.000 0.492 83 I N 4.749 125.206 120.570 -0.189 0.000 2.571 83 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 83 I C -0.494 175.627 176.117 0.007 0.000 1.115 83 I CA -0.602 60.627 61.300 -0.119 0.000 1.045 83 I CB 2.114 39.977 38.000 -0.229 0.000 1.238 83 I HN 0.527 nan 8.210 nan 0.000 0.424 84 V N 3.445 123.381 119.914 0.036 0.000 3.019 84 V HA 0.780 4.900 4.120 -0.000 0.000 0.317 84 V C -0.663 175.466 176.094 0.059 0.000 1.094 84 V CA -0.746 61.586 62.300 0.054 0.000 1.000 84 V CB 2.245 34.078 31.823 0.017 0.000 1.060 84 V HN 0.806 nan 8.190 nan 0.000 0.443 85 R N 0.727 121.246 120.500 0.033 0.000 2.522 85 R HA 0.679 5.019 4.340 -0.000 0.000 0.273 85 R C -0.307 175.939 176.300 -0.090 0.000 1.133 85 R CA 0.022 56.120 56.100 -0.003 0.000 0.969 85 R CB 1.796 32.117 30.300 0.034 0.000 1.235 85 R HN 2.001 nan 8.270 nan 0.000 0.433 86 G N 1.373 110.123 108.800 -0.084 0.000 2.788 86 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 86 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 86 G C -0.513 174.288 174.900 -0.165 0.000 1.147 86 G CA -0.977 44.045 45.100 -0.130 0.000 0.755 86 G HN 0.454 nan 8.290 nan 0.000 0.634 87 T N 0.960 115.411 114.554 -0.171 0.000 2.928 87 T HA 0.578 4.928 4.350 -0.000 0.000 0.305 87 T C 0.942 175.352 174.700 -0.483 0.000 1.035 87 T CA 1.096 63.062 62.100 -0.224 0.000 1.145 87 T CB 1.335 70.137 68.868 -0.111 0.000 0.963 87 T HN 2.046 nan 8.240 nan 0.000 0.545 88 G N 0.033 108.629 108.800 -0.339 0.000 2.658 88 G HA2 0.523 4.483 3.960 -0.000 0.000 0.301 88 G HA3 0.523 4.483 3.960 -0.000 0.000 0.301 88 G C 0.403 175.208 174.900 -0.158 0.000 1.481 88 G CA -0.201 44.691 45.100 -0.347 0.000 0.931 88 G HN 0.728 nan 8.290 nan 0.000 0.573 89 A N 0.425 123.180 122.820 -0.108 0.000 2.070 89 A HA 0.310 4.630 4.320 -0.000 0.000 0.220 89 A C 2.054 179.628 177.584 -0.017 0.000 1.159 89 A CA 2.320 54.336 52.037 -0.036 0.000 0.656 89 A CB -0.063 18.936 19.000 -0.001 0.000 0.800 89 A HN 1.746 nan 8.150 nan 0.000 0.453 90 G N -1.946 106.839 108.800 -0.025 0.000 3.605 90 G HA2 0.182 4.142 3.960 -0.000 0.000 0.277 90 G HA3 0.182 4.142 3.960 -0.000 0.000 0.277 90 G C 1.204 176.097 174.900 -0.012 0.000 1.093 90 G CA -0.037 45.062 45.100 -0.001 0.000 0.821 90 G HN 0.257 nan 8.290 nan 0.000 0.532 91 R N 0.408 120.889 120.500 -0.033 0.000 2.062 91 R HA 0.027 4.367 4.340 -0.000 0.000 0.226 91 R C 2.023 178.314 176.300 -0.016 0.000 1.125 91 R CA 0.987 57.066 56.100 -0.034 0.000 0.966 91 R CB 0.005 30.269 30.300 -0.060 0.000 0.861 91 R HN 0.208 nan 8.270 nan 0.000 0.433 92 E N 0.720 120.913 120.200 -0.012 0.000 2.015 92 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 92 E C 1.967 178.569 176.600 0.003 0.000 0.991 92 E CA 1.081 57.478 56.400 -0.004 0.000 0.802 92 E CB -0.242 29.458 29.700 -0.001 0.000 0.759 92 E HN 0.152 nan 8.360 nan 0.000 0.447 93 Q N -0.170 119.636 119.800 0.011 0.000 2.217 93 Q HA -0.170 4.170 4.340 -0.000 0.000 0.209 93 Q C 2.009 178.014 176.000 0.008 0.000 0.988 93 Q CA 1.513 57.327 55.803 0.018 0.000 0.878 93 Q CB -0.440 28.318 28.738 0.034 0.000 0.909 93 Q HN 0.299 nan 8.270 nan 0.000 0.424 94 A N 0.576 123.399 122.820 0.004 0.000 1.933 94 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 94 A C 1.951 179.536 177.584 0.000 0.000 1.175 94 A CA 1.166 53.204 52.037 0.002 0.000 0.628 94 A CB -0.327 18.679 19.000 0.010 0.000 0.814 94 A HN 0.279 nan 8.150 nan 0.000 0.444 95 I N -0.424 120.146 120.570 -0.001 0.000 2.235 95 I HA -0.141 4.029 4.170 -0.000 0.000 0.241 95 I C 2.460 178.575 176.117 -0.003 0.000 1.085 95 I CA 1.186 62.484 61.300 -0.004 0.000 1.378 95 I CB -1.706 36.291 38.000 -0.005 0.000 1.076 95 I HN 0.320 nan 8.210 nan 0.000 0.415 96 R N 1.301 121.802 120.500 0.001 0.000 2.119 96 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 96 R C 2.338 178.640 176.300 0.002 0.000 1.146 96 R CA 1.850 57.952 56.100 0.004 0.000 0.962 96 R CB -0.642 29.664 30.300 0.011 0.000 0.863 96 R HN 0.425 nan 8.270 nan 0.000 0.442 97 A N 1.115 123.935 122.820 0.000 0.000 1.972 97 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 97 A C 1.988 179.567 177.584 -0.009 0.000 1.169 97 A CA 1.056 53.090 52.037 -0.006 0.000 0.635 97 A CB -0.353 18.638 19.000 -0.015 0.000 0.810 97 A HN 0.204 nan 8.150 nan 0.000 0.446 98 L N -0.306 120.912 121.223 -0.009 0.000 2.627 98 L HA -0.051 4.288 4.340 -0.000 0.000 0.233 98 L C 2.031 178.895 176.870 -0.010 0.000 1.144 98 L CA 0.049 54.883 54.840 -0.011 0.000 0.892 98 L CB -0.241 41.810 42.059 -0.013 0.000 1.039 98 L HN 0.457 nan 8.230 nan 0.000 0.442 99 Q N 0.546 120.342 119.800 -0.006 0.000 2.123 99 Q HA 0.105 4.445 4.340 -0.000 0.000 0.193 99 Q C 1.921 177.920 176.000 -0.003 0.000 0.981 99 Q CA 1.055 56.856 55.803 -0.004 0.000 0.833 99 Q CB -0.459 28.278 28.738 -0.002 0.000 0.914 99 Q HN 0.303 nan 8.270 nan 0.000 0.484 100 A N 2.055 124.874 122.820 -0.001 0.000 2.150 100 A HA 0.030 4.350 4.320 -0.000 0.000 0.220 100 A C 1.647 179.230 177.584 -0.003 0.000 1.356 100 A CA 0.878 52.915 52.037 0.001 0.000 1.145 100 A CB -0.709 18.294 19.000 0.006 0.000 0.826 100 A HN 0.409 nan 8.150 nan 0.000 0.524 101 S N -2.322 113.375 115.700 -0.005 0.000 2.517 101 S HA 0.466 4.936 4.470 -0.000 0.000 0.228 101 S C 1.506 176.102 174.600 -0.006 0.000 1.060 101 S CA 1.002 59.197 58.200 -0.009 0.000 0.937 101 S CB -0.034 63.159 63.200 -0.012 0.000 0.840 101 S HN 1.553 nan 8.310 nan 0.000 0.546 102 G N 0.633 109.430 108.800 -0.005 0.000 2.705 102 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.193 102 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.193 102 G C -0.133 174.766 174.900 -0.002 0.000 1.015 102 G CA -0.172 44.927 45.100 -0.003 0.000 0.743 102 G HN 0.346 nan 8.290 nan 0.000 0.476 103 L N 1.555 122.775 121.223 -0.004 0.000 2.453 103 L HA 0.477 4.817 4.340 -0.000 0.000 0.261 103 L C 0.813 177.679 176.870 -0.007 0.000 1.179 103 L CA 0.058 54.895 54.840 -0.005 0.000 0.813 103 L CB 0.940 42.994 42.059 -0.008 0.000 1.110 103 L HN 0.442 nan 8.230 nan 0.000 0.466 104 Q N 1.098 120.894 119.800 -0.007 0.000 2.322 104 Q HA 0.257 4.597 4.340 -0.000 0.000 0.256 104 Q C -0.126 175.866 176.000 -0.014 0.000 0.960 104 Q CA -0.547 55.251 55.803 -0.009 0.000 0.934 104 Q CB 1.234 29.968 28.738 -0.007 0.000 1.200 104 Q HN 0.525 nan 8.270 nan 0.000 0.435 105 V N 2.764 122.669 119.914 -0.014 0.000 1.909 105 V HA 0.012 4.132 4.120 -0.000 0.000 0.253 105 V C 1.255 177.337 176.094 -0.020 0.000 1.734 105 V CA 0.051 62.339 62.300 -0.020 0.000 1.661 105 V CB -0.628 31.185 31.823 -0.017 0.000 1.552 105 V HN 0.805 nan 8.190 nan 0.000 0.506 106 K N 2.690 123.077 120.400 -0.022 0.000 2.148 106 K HA -0.245 4.075 4.320 -0.000 0.000 0.213 106 K C 0.887 177.474 176.600 -0.023 0.000 1.050 106 K CA 2.119 58.393 56.287 -0.021 0.000 0.932 106 K CB -0.166 32.320 32.500 -0.024 0.000 0.717 106 K HN 1.184 nan 8.250 nan 0.000 0.462 107 S N -2.713 112.969 115.700 -0.030 0.000 2.656 107 S HA 0.497 4.967 4.470 -0.000 0.000 0.265 107 S C -1.406 173.172 174.600 -0.036 0.000 1.132 107 S CA -0.925 57.257 58.200 -0.029 0.000 0.819 107 S CB 0.417 63.601 63.200 -0.028 0.000 1.119 107 S HN 0.027 nan 8.310 nan 0.000 0.476 108 I N 1.254 121.805 120.570 -0.031 0.000 2.607 108 I HA 0.618 4.788 4.170 -0.000 0.000 0.290 108 I C -1.467 174.635 176.117 -0.026 0.000 1.129 108 I CA -0.856 60.425 61.300 -0.032 0.000 1.042 108 I CB 2.219 40.206 38.000 -0.022 0.000 1.242 108 I HN 0.630 nan 8.210 nan 0.000 0.421 109 V N 3.788 123.684 119.914 -0.029 0.000 2.808 109 V HA 0.369 4.489 4.120 -0.000 0.000 0.308 109 V C -0.793 175.301 176.094 -0.001 0.000 1.099 109 V CA -0.686 61.605 62.300 -0.014 0.000 0.920 109 V CB 2.428 34.242 31.823 -0.015 0.000 1.014 109 V HN 0.722 nan 8.190 nan 0.000 0.425 110 D N 2.667 123.073 120.400 0.009 0.000 2.329 110 D HA 0.271 4.911 4.640 -0.000 0.000 0.232 110 D C -0.866 175.454 176.300 0.033 0.000 1.088 110 D CA -0.093 53.918 54.000 0.019 0.000 0.835 110 D CB 1.993 42.799 40.800 0.010 0.000 1.078 110 D HN 0.715 nan 8.370 nan 0.000 0.495 111 D N 2.777 123.208 120.400 0.051 0.000 2.623 111 D HA 0.082 4.722 4.640 -0.000 0.000 0.252 111 D C -0.462 175.874 176.300 0.060 0.000 1.294 111 D CA -0.203 53.836 54.000 0.064 0.000 0.824 111 D CB 0.414 41.271 40.800 0.095 0.000 1.070 111 D HN 0.177 nan 8.370 nan 0.000 0.487 112 T N 2.871 117.451 114.554 0.043 0.000 2.871 112 T HA 0.153 4.503 4.350 -0.000 0.000 0.296 112 T C -2.167 172.561 174.700 0.047 0.000 0.998 112 T CA -0.638 61.483 62.100 0.035 0.000 1.162 112 T CB 0.966 69.845 68.868 0.018 0.000 0.947 112 T HN 0.192 nan 8.240 nan 0.000 0.536 113 P HA 0.279 nan 4.420 nan 0.000 0.279 113 P C -0.764 176.574 177.300 0.065 0.000 1.318 113 P CA -0.335 62.797 63.100 0.053 0.000 0.819 113 P CB 0.666 32.390 31.700 0.041 0.000 0.927 114 V N 6.701 126.667 119.914 0.086 0.000 2.347 114 V HA 0.411 4.531 4.120 -0.000 0.000 0.280 114 V C -2.121 174.067 176.094 0.157 0.000 1.021 114 V CA -2.333 60.032 62.300 0.107 0.000 0.847 114 V CB 1.298 33.181 31.823 0.099 0.000 0.990 114 V HN 0.452 nan 8.190 nan 0.000 0.444 115 P HA 0.337 nan 4.420 nan 0.000 0.275 115 P C -0.749 176.710 177.300 0.264 0.000 1.228 115 P CA -0.205 62.958 63.100 0.105 0.000 0.786 115 P CB 0.577 32.305 31.700 0.048 0.000 0.927 116 H N 0.990 120.069 119.070 0.015 0.000 2.989 116 H HA 0.209 4.765 4.556 -0.000 0.000 0.284 116 H C -0.010 175.325 175.328 0.012 0.000 1.440 116 H CA -0.695 55.361 56.048 0.013 0.000 1.209 116 H CB -1.736 28.032 29.762 0.011 0.000 1.453 116 H HN 0.542 nan 8.280 nan 0.000 0.550 117 N N -0.259 118.516 118.700 0.125 0.000 2.590 117 N HA -0.142 4.598 4.740 -0.000 0.000 0.273 117 N C 0.790 176.328 175.510 0.046 0.000 1.210 117 N CA 0.208 53.300 53.050 0.070 0.000 0.676 117 N CB -0.454 38.067 38.487 0.057 0.000 0.881 117 N HN 0.690 nan 8.380 nan 0.000 0.550 118 G N -0.157 108.661 108.800 0.030 0.000 2.534 118 G HA2 0.211 4.171 3.960 -0.000 0.000 0.224 118 G HA3 0.211 4.171 3.960 -0.000 0.000 0.224 118 G C 0.080 174.980 174.900 -0.000 0.000 1.822 118 G CA 0.289 45.393 45.100 0.007 0.000 0.805 118 G HN 0.520 nan 8.290 nan 0.000 0.649 119 C N 1.455 120.751 119.300 -0.007 0.000 2.330 119 C HA 0.624 5.084 4.460 -0.000 0.000 0.344 119 C C 0.857 175.838 174.990 -0.015 0.000 1.273 119 C CA -0.991 58.017 59.018 -0.016 0.000 1.879 119 C CB 0.348 28.071 27.740 -0.028 0.000 2.376 119 C HN 0.590 nan 8.230 nan 0.000 0.534 120 R N 3.204 123.694 120.500 -0.016 0.000 2.504 120 R HA 0.122 4.462 4.340 -0.000 0.000 0.291 120 R C -2.239 174.039 176.300 -0.037 0.000 0.974 120 R CA -0.227 55.864 56.100 -0.016 0.000 1.077 120 R CB 0.072 30.363 30.300 -0.015 0.000 0.926 120 R HN 0.513 nan 8.270 nan 0.000 0.407 121 P HA 0.151 nan 4.420 nan 0.000 0.278 121 P C -0.914 176.323 177.300 -0.105 0.000 1.258 121 P CA -0.627 62.419 63.100 -0.089 0.000 0.811 121 P CB 0.608 32.287 31.700 -0.034 0.000 1.063 122 K N 1.059 121.337 120.400 -0.204 0.000 2.559 122 K HA -0.123 4.197 4.320 -0.000 0.000 0.279 122 K C 1.393 177.962 176.600 -0.053 0.000 0.967 122 K CA 0.499 56.691 56.287 -0.157 0.000 1.000 122 K CB 0.310 32.652 32.500 -0.262 0.000 0.890 122 K HN 0.455 nan 8.250 nan 0.000 0.501 123 K N 3.026 123.418 120.400 -0.013 0.000 2.160 123 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 123 K C 1.682 178.328 176.600 0.078 0.000 1.047 123 K CA 1.667 57.970 56.287 0.026 0.000 0.930 123 K CB 0.076 32.586 32.500 0.016 0.000 0.720 123 K HN 0.402 nan 8.250 nan 0.000 0.450 124 K N -0.230 120.244 120.400 0.122 0.000 1.988 124 K HA -0.190 4.130 4.320 -0.000 0.000 0.221 124 K C 1.976 178.757 176.600 0.301 0.000 1.053 124 K CA 2.255 58.673 56.287 0.218 0.000 0.959 124 K CB -0.245 32.457 32.500 0.337 0.000 0.728 124 K HN 0.089 nan 8.250 nan 0.000 0.447 125 F N 0.714 120.637 119.950 -0.046 0.000 2.234 125 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 125 F C 2.286 178.072 175.800 -0.024 0.000 1.087 125 F CA 0.773 58.748 58.000 -0.042 0.000 1.340 125 F CB -0.886 38.092 39.000 -0.036 0.000 1.031 125 F HN 0.098 nan 8.300 nan 0.000 0.500 126 R N 1.064 121.676 120.500 0.188 0.000 2.249 126 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 126 R C 2.150 178.490 176.300 0.066 0.000 1.121 126 R CA 0.644 56.799 56.100 0.092 0.000 0.997 126 R CB -0.110 30.218 30.300 0.046 0.000 0.867 126 R HN 0.090 nan 8.270 nan 0.000 0.465 127 K N 0.660 121.099 120.400 0.065 0.000 2.071 127 K HA -0.163 4.157 4.320 -0.000 0.000 0.217 127 K C 0.598 177.214 176.600 0.028 0.000 1.054 127 K CA 1.407 57.715 56.287 0.035 0.000 0.937 127 K CB -0.610 31.902 32.500 0.020 0.000 0.719 127 K HN 0.239 nan 8.250 nan 0.000 0.454 128 A N 1.986 124.826 122.820 0.033 0.000 2.526 128 A HA 0.073 4.393 4.320 -0.000 0.000 0.267 128 A C 0.521 178.123 177.584 0.030 0.000 1.095 128 A CA 0.430 52.483 52.037 0.028 0.000 0.775 128 A CB 0.035 19.054 19.000 0.031 0.000 1.036 128 A HN 0.289 nan 8.150 nan 0.000 0.510 129 S N 0.000 115.713 115.700 0.022 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.212 58.200 0.020 0.000 1.107 129 S CB 0.000 63.209 63.200 0.014 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517