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 2ga6_1_U DATA FIRST_RESID 9 DATA SEQUENCE ANSTVLSFCA FAVDPAKAYK DYLASGGQPI TNCVKMLCTH TGTGQAITVT DATA SEQUENCE PEANMDQESF GGASCcLYcR CHIDHPNXXX FcDLKGKYVQ IPTTCANDPV DATA SEQUENCE GFTLRNTVCT VCGMWKGYGC S 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.610 177.584 0.043 0.000 1.274 9 A CA 0.000 52.067 52.037 0.050 0.000 0.836 9 A CB 0.000 19.032 19.000 0.054 0.000 0.831 10 N N 0.848 119.562 118.700 0.023 0.000 2.220 10 N HA -0.017 4.723 4.740 -0.000 0.000 0.182 10 N C 1.714 177.209 175.510 -0.026 0.000 1.023 10 N CA 1.616 54.662 53.050 -0.005 0.000 0.856 10 N CB -0.193 38.288 38.487 -0.010 0.000 0.997 10 N HN 0.392 nan 8.380 nan 0.000 0.429 11 S N 0.380 116.079 115.700 -0.001 0.000 2.400 11 S HA -0.089 4.381 4.470 -0.000 0.000 0.232 11 S C 1.881 176.495 174.600 0.024 0.000 1.025 11 S CA 1.376 59.583 58.200 0.011 0.000 0.993 11 S CB -0.266 62.953 63.200 0.032 0.000 0.808 11 S HN 0.452 nan 8.310 nan 0.000 0.478 12 T N 1.769 116.336 114.554 0.021 0.000 2.701 12 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 12 T C 1.986 176.690 174.700 0.006 0.000 1.040 12 T CA 1.359 63.478 62.100 0.032 0.000 1.147 12 T CB -0.551 68.334 68.868 0.028 0.000 0.865 12 T HN 0.242 nan 8.240 nan 0.000 0.426 13 V N 2.118 121.973 119.914 -0.097 0.000 2.233 13 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 13 V C 2.584 178.624 176.094 -0.091 0.000 1.050 13 V CA 1.658 63.804 62.300 -0.257 0.000 1.010 13 V CB -1.074 30.504 31.823 -0.408 0.000 0.637 13 V HN 0.388 nan 8.190 nan 0.000 0.444 14 L N 0.363 121.519 121.223 -0.112 0.000 1.990 14 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 14 L C 2.798 179.618 176.870 -0.084 0.000 1.072 14 L CA 2.110 56.864 54.840 -0.144 0.000 0.755 14 L CB -0.926 41.037 42.059 -0.161 0.000 0.889 14 L HN 0.434 nan 8.230 nan 0.000 0.432 15 S N -0.340 115.374 115.700 0.024 0.000 2.374 15 S HA -0.266 4.204 4.470 -0.000 0.000 0.227 15 S C 1.979 176.731 174.600 0.253 0.000 1.037 15 S CA 1.598 59.895 58.200 0.162 0.000 1.024 15 S CB -0.432 62.910 63.200 0.236 0.000 0.861 15 S HN 0.385 nan 8.310 nan 0.000 0.456 16 F N 1.984 121.962 119.950 0.046 0.000 2.046 16 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 16 F C 2.532 178.352 175.800 0.034 0.000 1.123 16 F CA 1.682 59.716 58.000 0.057 0.000 1.199 16 F CB -1.143 37.844 39.000 -0.022 0.000 0.972 16 F HN 0.347 nan 8.300 nan 0.000 0.474 17 C N 0.758 119.949 119.300 -0.182 0.000 2.435 17 C HA 0.015 4.475 4.460 -0.000 0.000 0.279 17 C C 3.124 177.935 174.990 -0.298 0.000 1.321 17 C CA 0.693 59.528 59.018 -0.306 0.000 1.752 17 C CB -1.954 25.666 27.740 -0.200 0.000 1.959 17 C HN 0.660 nan 8.230 nan 0.000 0.500 18 A N 0.928 123.547 122.820 -0.335 0.000 1.884 18 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 18 A C 1.663 178.893 177.584 -0.589 0.000 1.197 18 A CA 1.905 53.615 52.037 -0.545 0.000 0.637 18 A CB -0.880 17.612 19.000 -0.847 0.000 0.827 18 A HN 0.612 nan 8.150 nan 0.000 0.450 19 F N -0.012 119.876 119.950 -0.103 0.000 2.797 19 F HA 0.450 4.977 4.527 -0.000 0.000 0.302 19 F C 1.450 177.175 175.800 -0.126 0.000 1.130 19 F CA -0.174 57.774 58.000 -0.087 0.000 1.387 19 F CB -0.308 38.659 39.000 -0.055 0.000 1.107 19 F HN 0.214 nan 8.300 nan 0.000 0.577 20 A N 0.655 123.413 122.820 -0.103 0.000 2.425 20 A HA 0.319 4.639 4.320 -0.000 0.000 0.242 20 A C 1.438 178.981 177.584 -0.067 0.000 1.077 20 A CA 0.061 52.007 52.037 -0.152 0.000 0.781 20 A CB 0.345 19.163 19.000 -0.303 0.000 1.020 20 A HN 0.276 nan 8.150 nan 0.000 0.494 21 V N -1.449 118.441 119.914 -0.040 0.000 3.510 21 V HA 0.137 4.257 4.120 -0.000 0.000 0.270 21 V C 0.348 176.438 176.094 -0.007 0.000 1.201 21 V CA 1.603 63.896 62.300 -0.012 0.000 1.166 21 V CB -0.482 31.339 31.823 -0.003 0.000 0.825 21 V HN 0.751 nan 8.190 nan 0.000 0.484 22 D N -0.095 120.293 120.400 -0.020 0.000 2.823 22 D HA 0.289 4.929 4.640 -0.000 0.000 0.255 22 D C -2.230 174.063 176.300 -0.013 0.000 1.257 22 D CA -1.188 52.817 54.000 0.008 0.000 0.803 22 D CB 1.880 42.687 40.800 0.012 0.000 1.384 22 D HN 0.098 nan 8.370 nan 0.000 0.541 23 P HA -0.173 nan 4.420 nan 0.000 0.216 23 P C 1.297 178.547 177.300 -0.084 0.000 1.154 23 P CA 1.554 64.592 63.100 -0.102 0.000 0.865 23 P CB 0.376 32.000 31.700 -0.127 0.000 0.789 24 A N -0.264 122.544 122.820 -0.020 0.000 1.883 24 A HA -0.252 4.067 4.320 -0.000 0.000 0.217 24 A C 2.300 179.921 177.584 0.063 0.000 1.186 24 A CA 2.003 54.047 52.037 0.011 0.000 0.624 24 A CB -1.198 17.868 19.000 0.109 0.000 0.822 24 A HN 0.138 nan 8.150 nan 0.000 0.444 25 K N -0.524 119.907 120.400 0.051 0.000 2.103 25 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 25 K C 2.197 178.841 176.600 0.073 0.000 1.052 25 K CA 1.010 57.328 56.287 0.052 0.000 0.945 25 K CB -0.302 32.221 32.500 0.037 0.000 0.722 25 K HN 0.366 nan 8.250 nan 0.000 0.443 26 A N 0.654 123.504 122.820 0.050 0.000 1.865 26 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 26 A C 2.071 179.815 177.584 0.266 0.000 1.191 26 A CA 1.577 53.669 52.037 0.090 0.000 0.623 26 A CB -1.020 17.861 19.000 -0.197 0.000 0.826 26 A HN 0.550 nan 8.150 nan 0.000 0.444 27 Y N 0.781 121.118 120.300 0.061 0.000 2.181 27 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 27 Y C 2.371 178.358 175.900 0.144 0.000 1.146 27 Y CA 2.193 60.349 58.100 0.093 0.000 1.164 27 Y CB -0.362 38.074 38.460 -0.040 0.000 0.982 27 Y HN 0.388 nan 8.280 nan 0.000 0.515 28 K N -0.048 120.378 120.400 0.043 0.000 2.044 28 K HA -0.226 4.093 4.320 -0.000 0.000 0.210 28 K C 1.602 178.178 176.600 -0.041 0.000 1.049 28 K CA 2.186 58.446 56.287 -0.045 0.000 0.927 28 K CB -0.281 32.226 32.500 0.012 0.000 0.713 28 K HN 0.301 nan 8.250 nan 0.000 0.443 29 D N -0.304 120.126 120.400 0.050 0.000 2.097 29 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 29 D C 1.760 178.091 176.300 0.051 0.000 0.984 29 D CA 1.022 55.057 54.000 0.058 0.000 0.826 29 D CB -0.640 40.232 40.800 0.120 0.000 0.973 29 D HN 0.306 nan 8.370 nan 0.000 0.460 30 Y N 1.755 122.049 120.300 -0.010 0.000 2.102 30 Y HA -0.263 4.287 4.550 -0.000 0.000 0.280 30 Y C 2.157 177.963 175.900 -0.157 0.000 1.178 30 Y CA 1.548 59.606 58.100 -0.070 0.000 1.146 30 Y CB -0.516 37.944 38.460 0.001 0.000 0.968 30 Y HN -0.068 nan 8.280 nan 0.000 0.504 31 L N -0.364 120.732 121.223 -0.211 0.000 2.083 31 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 31 L C 2.728 179.455 176.870 -0.238 0.000 1.083 31 L CA 1.095 55.748 54.840 -0.312 0.000 0.752 31 L CB -0.878 40.984 42.059 -0.329 0.000 0.899 31 L HN 0.373 nan 8.230 nan 0.000 0.433 32 A N -1.228 121.494 122.820 -0.164 0.000 2.119 32 A HA -0.071 4.248 4.320 -0.000 0.000 0.217 32 A C 2.007 179.514 177.584 -0.128 0.000 1.153 32 A CA 1.192 53.158 52.037 -0.118 0.000 0.692 32 A CB -0.235 18.722 19.000 -0.071 0.000 0.799 32 A HN 0.341 nan 8.150 nan 0.000 0.458 33 S N -0.608 114.987 115.700 -0.175 0.000 2.618 33 S HA 0.407 4.877 4.470 -0.000 0.000 0.242 33 S C 1.127 175.583 174.600 -0.240 0.000 0.972 33 S CA 0.342 58.437 58.200 -0.176 0.000 1.004 33 S CB -0.216 62.886 63.200 -0.163 0.000 0.778 33 S HN 1.446 nan 8.310 nan 0.000 0.459 34 G N 1.562 110.218 108.800 -0.241 0.000 2.198 34 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 34 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 34 G C 0.356 175.038 174.900 -0.364 0.000 1.025 34 G CA -0.159 44.798 45.100 -0.238 0.000 0.769 34 G HN 0.807 nan 8.290 nan 0.000 0.507 35 G N -1.016 107.397 108.800 -0.645 0.000 2.483 35 G HA2 0.474 4.433 3.960 -0.000 0.000 0.248 35 G HA3 0.474 4.433 3.960 -0.000 0.000 0.248 35 G C 0.194 174.784 174.900 -0.515 0.000 1.248 35 G CA 0.298 44.696 45.100 -1.170 0.000 0.838 35 G HN 0.685 nan 8.290 nan 0.000 0.566 36 Q N 1.908 121.608 119.800 -0.167 0.000 2.293 36 Q HA 0.225 4.564 4.340 -0.000 0.000 0.263 36 Q C -2.136 174.021 176.000 0.262 0.000 1.002 36 Q CA -1.396 54.448 55.803 0.067 0.000 0.910 36 Q CB 0.788 29.585 28.738 0.098 0.000 1.185 36 Q HN 0.211 nan 8.270 nan 0.000 0.401 37 P HA -0.042 nan 4.420 nan 0.000 0.268 37 P C -0.602 176.834 177.300 0.227 0.000 1.208 37 P CA 0.236 63.483 63.100 0.244 0.000 0.777 37 P CB 0.486 32.265 31.700 0.132 0.000 0.875 38 I N 1.332 122.052 120.570 0.249 0.000 2.648 38 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 38 I C 1.234 177.371 176.117 0.034 0.000 1.153 38 I CA 0.707 62.052 61.300 0.076 0.000 1.426 38 I CB 0.236 38.186 38.000 -0.082 0.000 1.381 38 I HN 0.447 nan 8.210 nan 0.000 0.571 39 T N 1.262 115.829 114.554 0.021 0.000 2.883 39 T HA 0.431 4.781 4.350 -0.000 0.000 0.284 39 T C 0.135 174.845 174.700 0.017 0.000 1.041 39 T CA -0.797 61.318 62.100 0.024 0.000 1.007 39 T CB 1.862 70.755 68.868 0.041 0.000 1.220 39 T HN 0.680 nan 8.240 nan 0.000 0.552 40 N N -1.019 117.705 118.700 0.039 0.000 2.989 40 N HA -0.125 4.615 4.740 -0.000 0.000 0.247 40 N C -0.743 174.803 175.510 0.060 0.000 1.119 40 N CA 0.306 53.384 53.050 0.046 0.000 0.755 40 N CB -2.027 36.477 38.487 0.027 0.000 1.100 40 N HN 0.776 nan 8.380 nan 0.000 0.550 41 C N 1.357 120.712 119.300 0.091 0.000 2.435 41 C HA 0.481 4.941 4.460 -0.000 0.000 0.375 41 C C 1.699 176.835 174.990 0.244 0.000 1.281 41 C CA -1.126 57.977 59.018 0.143 0.000 1.963 41 C CB 0.245 28.047 27.740 0.102 0.000 2.490 41 C HN 0.226 nan 8.230 nan 0.000 0.557 42 V N 2.005 122.036 119.914 0.196 0.000 2.811 42 V HA 0.383 4.503 4.120 -0.000 0.000 0.302 42 V C -0.120 176.065 176.094 0.153 0.000 1.063 42 V CA -0.129 62.261 62.300 0.150 0.000 1.088 42 V CB 0.267 32.155 31.823 0.107 0.000 0.982 42 V HN 0.857 nan 8.190 nan 0.000 0.485 43 K N 4.195 124.593 120.400 -0.004 0.000 2.207 43 K HA 0.639 4.959 4.320 -0.000 0.000 0.255 43 K C -0.795 175.726 176.600 -0.132 0.000 0.941 43 K CA -0.966 55.179 56.287 -0.236 0.000 0.825 43 K CB 1.726 34.035 32.500 -0.320 0.000 1.119 43 K HN 0.634 nan 8.250 nan 0.000 0.430 44 M N 2.881 122.380 119.600 -0.168 0.000 2.264 44 M HA 0.230 4.710 4.480 -0.000 0.000 0.352 44 M C -0.445 175.761 176.300 -0.157 0.000 1.173 44 M CA -1.229 53.995 55.300 -0.127 0.000 1.075 44 M CB 0.468 32.974 32.600 -0.157 0.000 1.621 44 M HN 0.354 nan 8.290 nan 0.000 0.457 45 L N 5.485 126.638 121.223 -0.118 0.000 2.342 45 L HA 0.388 4.728 4.340 -0.000 0.000 0.285 45 L C -0.370 176.414 176.870 -0.143 0.000 1.095 45 L CA -0.040 54.741 54.840 -0.099 0.000 0.843 45 L CB -0.471 41.553 42.059 -0.059 0.000 1.201 45 L HN 0.961 nan 8.230 nan 0.000 0.445 46 C N 1.354 120.534 119.300 -0.201 0.000 3.213 46 C HA 0.668 5.128 4.460 -0.000 0.000 0.319 46 C C 1.699 176.559 174.990 -0.216 0.000 1.386 46 C CA 0.049 58.917 59.018 -0.250 0.000 1.494 46 C CB 1.273 28.802 27.740 -0.351 0.000 1.905 46 C HN 0.830 nan 8.230 nan 0.000 0.456 47 T N -2.651 111.810 114.554 -0.155 0.000 3.085 47 T HA 0.034 4.384 4.350 -0.000 0.000 0.263 47 T C 0.787 175.512 174.700 0.041 0.000 1.127 47 T CA 1.487 63.564 62.100 -0.037 0.000 1.103 47 T CB -0.779 68.070 68.868 -0.031 0.000 0.921 47 T HN 1.006 nan 8.240 nan 0.000 0.510 48 H N 1.040 120.086 119.070 -0.039 0.000 2.820 48 H HA -0.134 4.422 4.556 -0.000 0.000 0.295 48 H C 0.650 175.969 175.328 -0.016 0.000 1.187 48 H CA 1.348 57.380 56.048 -0.027 0.000 1.144 48 H CB -2.266 27.481 29.762 -0.024 0.000 1.354 48 H HN 0.765 nan 8.280 nan 0.000 0.395 49 T N -2.851 111.720 114.554 0.028 0.000 3.288 49 T HA 0.453 4.803 4.350 -0.000 0.000 0.293 49 T C 1.161 175.860 174.700 -0.001 0.000 1.008 49 T CA 0.183 62.296 62.100 0.022 0.000 0.929 49 T CB 0.770 69.645 68.868 0.012 0.000 1.152 49 T HN 0.469 nan 8.240 nan 0.000 0.517 50 G N 1.400 110.191 108.800 -0.015 0.000 2.516 50 G HA2 0.365 4.325 3.960 -0.000 0.000 0.276 50 G HA3 0.365 4.325 3.960 -0.000 0.000 0.276 50 G C 1.140 176.038 174.900 -0.002 0.000 1.390 50 G CA 0.195 45.281 45.100 -0.023 0.000 1.050 50 G HN 0.393 nan 8.290 nan 0.000 0.519 51 T N -3.775 110.776 114.554 -0.005 0.000 3.113 51 T HA 0.291 4.641 4.350 -0.000 0.000 0.256 51 T C 1.888 176.596 174.700 0.014 0.000 1.131 51 T CA 1.091 63.193 62.100 0.003 0.000 1.074 51 T CB -0.121 68.744 68.868 -0.005 0.000 0.944 51 T HN 2.107 nan 8.240 nan 0.000 0.516 52 G N 1.132 109.945 108.800 0.021 0.000 2.168 52 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.263 52 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.263 52 G C -0.078 174.841 174.900 0.032 0.000 0.977 52 G CA 0.298 45.425 45.100 0.046 0.000 0.659 52 G HN 0.693 nan 8.290 nan 0.000 0.533 53 Q N -0.526 119.269 119.800 -0.009 0.000 2.392 53 Q HA 0.546 4.886 4.340 -0.000 0.000 0.262 53 Q C 1.851 177.771 176.000 -0.134 0.000 1.003 53 Q CA 0.078 55.839 55.803 -0.070 0.000 0.888 53 Q CB 0.856 29.554 28.738 -0.067 0.000 1.260 53 Q HN 0.514 nan 8.270 nan 0.000 0.435 54 A N 3.694 126.299 122.820 -0.358 0.000 1.849 54 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 54 A C 0.852 178.264 177.584 -0.286 0.000 1.202 54 A CA 1.285 52.914 52.037 -0.680 0.000 0.629 54 A CB -0.053 18.009 19.000 -1.563 0.000 0.834 54 A HN 0.693 nan 8.150 nan 0.000 0.447 55 I N 0.483 120.914 120.570 -0.232 0.000 2.439 55 I HA 0.342 4.512 4.170 -0.000 0.000 0.283 55 I C -0.442 175.661 176.117 -0.024 0.000 1.023 55 I CA -0.369 60.888 61.300 -0.071 0.000 1.100 55 I CB 2.030 39.983 38.000 -0.077 0.000 1.238 55 I HN 0.335 nan 8.210 nan 0.000 0.445 56 T N 1.240 115.825 114.554 0.052 0.000 2.907 56 T HA 0.374 4.724 4.350 -0.000 0.000 0.290 56 T C 0.946 175.740 174.700 0.156 0.000 1.066 56 T CA -0.676 61.468 62.100 0.073 0.000 1.012 56 T CB 2.087 70.991 68.868 0.060 0.000 1.184 56 T HN 0.316 nan 8.240 nan 0.000 0.522 57 V N -1.602 118.391 119.914 0.132 0.000 2.871 57 V HA 0.246 4.365 4.120 -0.000 0.000 0.256 57 V C 0.887 177.187 176.094 0.343 0.000 1.082 57 V CA 1.177 63.583 62.300 0.177 0.000 1.105 57 V CB -1.551 30.328 31.823 0.093 0.000 0.713 57 V HN 1.234 nan 8.190 nan 0.000 0.473 58 T N -3.682 110.993 114.554 0.202 0.000 2.903 58 T HA 0.608 4.958 4.350 -0.000 0.000 0.299 58 T C -3.357 171.199 174.700 -0.240 0.000 1.093 58 T CA -2.247 59.810 62.100 -0.072 0.000 1.002 58 T CB 1.720 70.535 68.868 -0.088 0.000 1.127 58 T HN 0.036 nan 8.240 nan 0.000 0.488 59 P HA 0.148 nan 4.420 nan 0.000 0.258 59 P C 0.073 177.252 177.300 -0.201 0.000 1.172 59 P CA 0.382 63.243 63.100 -0.399 0.000 0.762 59 P CB 0.215 31.634 31.700 -0.469 0.000 0.764 60 E N 1.817 121.952 120.200 -0.108 0.000 2.758 60 E HA 0.178 4.528 4.350 -0.000 0.000 0.215 60 E C 0.435 177.001 176.600 -0.056 0.000 0.985 60 E CA -0.407 55.951 56.400 -0.071 0.000 1.102 60 E CB 0.537 30.221 29.700 -0.028 0.000 1.042 60 E HN 0.396 nan 8.360 nan 0.000 0.480 61 A N 2.217 124.980 122.820 -0.094 0.000 2.555 61 A HA 0.142 4.462 4.320 -0.000 0.000 0.233 61 A C 0.687 178.261 177.584 -0.016 0.000 1.060 61 A CA 0.006 52.009 52.037 -0.057 0.000 0.759 61 A CB -0.037 18.871 19.000 -0.154 0.000 0.995 61 A HN 0.289 nan 8.150 nan 0.000 0.506 62 N N 0.844 119.596 118.700 0.087 0.000 2.681 62 N HA 0.425 5.165 4.740 -0.000 0.000 0.311 62 N C 0.440 176.078 175.510 0.214 0.000 1.303 62 N CA -0.505 52.615 53.050 0.116 0.000 0.926 62 N CB 0.010 38.549 38.487 0.088 0.000 1.136 62 N HN 0.370 nan 8.380 nan 0.000 0.592 63 M N -0.484 119.196 119.600 0.133 0.000 2.394 63 M HA 0.065 4.545 4.480 -0.000 0.000 0.264 63 M C 0.063 176.385 176.300 0.036 0.000 1.073 63 M CA 1.339 56.677 55.300 0.064 0.000 1.111 63 M CB -0.453 32.162 32.600 0.026 0.000 1.401 63 M HN 0.499 nan 8.290 nan 0.000 0.448 64 D N -0.557 119.888 120.400 0.074 0.000 2.350 64 D HA 0.049 4.689 4.640 -0.000 0.000 0.213 64 D C 0.333 176.685 176.300 0.088 0.000 1.031 64 D CA 0.353 54.395 54.000 0.070 0.000 0.861 64 D CB 0.299 41.151 40.800 0.086 0.000 0.926 64 D HN 0.466 nan 8.370 nan 0.000 0.520 65 Q N 0.035 119.910 119.800 0.125 0.000 2.873 65 Q HA 0.614 4.953 4.340 -0.000 0.000 0.297 65 Q C -0.601 175.504 176.000 0.175 0.000 1.064 65 Q CA -0.820 55.061 55.803 0.131 0.000 0.816 65 Q CB 2.066 30.887 28.738 0.140 0.000 1.481 65 Q HN -0.155 nan 8.270 nan 0.000 0.488 66 E N 0.039 120.323 120.200 0.140 0.000 2.331 66 E HA 0.414 4.763 4.350 -0.000 0.000 0.275 66 E C -1.518 175.055 176.600 -0.044 0.000 0.895 66 E CA -0.490 55.934 56.400 0.039 0.000 0.753 66 E CB 2.419 32.084 29.700 -0.057 0.000 1.216 66 E HN 0.299 nan 8.360 nan 0.000 0.434 67 S N 2.133 117.714 115.700 -0.199 0.000 2.457 67 S HA 0.524 4.994 4.470 -0.000 0.000 0.289 67 S C -0.977 173.485 174.600 -0.230 0.000 1.163 67 S CA -0.469 57.676 58.200 -0.090 0.000 1.078 67 S CB 0.166 63.303 63.200 -0.106 0.000 0.987 67 S HN 0.252 nan 8.310 nan 0.000 0.482 68 F N 0.500 120.520 119.950 0.116 0.000 2.598 68 F HA 0.595 5.122 4.527 -0.000 0.000 0.327 68 F C 1.028 176.918 175.800 0.151 0.000 1.057 68 F CA -1.091 56.976 58.000 0.111 0.000 0.957 68 F CB 0.905 39.944 39.000 0.065 0.000 1.278 68 F HN 0.577 nan 8.300 nan 0.000 0.484 69 G N 0.455 109.443 108.800 0.312 0.000 2.372 69 G HA2 0.370 4.330 3.960 -0.000 0.000 0.286 69 G HA3 0.370 4.330 3.960 -0.000 0.000 0.286 69 G C 0.982 175.922 174.900 0.066 0.000 1.153 69 G CA 0.006 45.188 45.100 0.137 0.000 0.985 69 G HN 0.995 nan 8.290 nan 0.000 0.429 70 G N 2.701 111.484 108.800 -0.030 0.000 2.596 70 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.223 70 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.223 70 G C 1.890 176.779 174.900 -0.018 0.000 1.120 70 G CA 1.663 46.753 45.100 -0.017 0.000 0.752 70 G HN 0.947 nan 8.290 nan 0.000 0.596 71 A N 0.796 123.598 122.820 -0.030 0.000 1.968 71 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 71 A C 2.690 180.257 177.584 -0.028 0.000 1.169 71 A CA 2.059 54.082 52.037 -0.024 0.000 0.638 71 A CB -0.467 18.530 19.000 -0.005 0.000 0.812 71 A HN 0.652 nan 8.150 nan 0.000 0.446 72 S N -0.746 114.953 115.700 -0.001 0.000 2.423 72 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 72 S C 1.639 176.207 174.600 -0.053 0.000 1.014 72 S CA 1.346 59.543 58.200 -0.005 0.000 0.965 72 S CB -0.964 62.270 63.200 0.057 0.000 0.785 72 S HN 0.606 nan 8.310 nan 0.000 0.495 73 C N 0.971 120.241 119.300 -0.050 0.000 2.673 73 C HA 0.382 4.842 4.460 -0.000 0.000 0.264 73 C C 1.604 176.528 174.990 -0.110 0.000 1.304 73 C CA -1.241 57.720 59.018 -0.095 0.000 1.727 73 C CB -1.442 26.257 27.740 -0.069 0.000 1.932 73 C HN 0.750 nan 8.230 nan 0.000 0.563 74 c N 2.602 121.142 118.600 -0.100 0.000 2.442 74 c HA 0.362 4.932 4.570 -0.000 0.000 0.362 74 c C 1.875 175.836 174.090 -0.214 0.000 1.242 74 c CA -0.533 55.724 56.329 -0.121 0.000 1.741 74 c CB -1.473 40.972 42.510 -0.107 0.000 2.378 74 c HN 0.641 nan 8.230 nan 0.000 0.549 75 L N 6.279 127.310 121.223 -0.321 0.000 2.012 75 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 75 L C 1.799 178.360 176.870 -0.514 0.000 1.073 75 L CA 2.232 56.764 54.840 -0.513 0.000 0.748 75 L CB -0.893 40.736 42.059 -0.717 0.000 0.891 75 L HN 0.853 nan 8.230 nan 0.000 0.431 76 Y N -1.600 118.545 120.300 -0.260 0.000 2.163 76 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 76 Y C 2.756 178.509 175.900 -0.245 0.000 1.136 76 Y CA 1.424 59.385 58.100 -0.231 0.000 1.147 76 Y CB -1.293 37.048 38.460 -0.199 0.000 0.987 76 Y HN 0.239 nan 8.280 nan 0.000 0.509 77 c N 0.002 118.510 118.600 -0.154 0.000 2.411 77 c HA -0.160 4.410 4.570 -0.000 0.000 0.279 77 c C 2.702 176.695 174.090 -0.162 0.000 1.288 77 c CA 0.831 57.084 56.329 -0.127 0.000 1.764 77 c CB -0.819 41.613 42.510 -0.130 0.000 1.974 77 c HN 0.446 nan 8.230 nan 0.000 0.498 78 R N -0.388 119.962 120.500 -0.251 0.000 2.153 78 R HA -0.002 4.337 4.340 -0.000 0.000 0.218 78 R C 1.631 177.605 176.300 -0.544 0.000 1.072 78 R CA 0.980 56.877 56.100 -0.338 0.000 0.990 78 R CB -0.662 29.454 30.300 -0.306 0.000 0.889 78 R HN 0.502 nan 8.270 nan 0.000 0.452 79 C N 0.070 119.088 119.300 -0.470 0.000 2.791 79 C HA 0.193 4.653 4.460 -0.000 0.000 0.270 79 C C -0.141 174.623 174.990 -0.377 0.000 1.257 79 C CA -0.548 58.190 59.018 -0.466 0.000 1.699 79 C CB -1.167 26.368 27.740 -0.342 0.000 1.904 79 C HN 0.516 nan 8.230 nan 0.000 0.603 80 H N 0.894 119.925 119.070 -0.064 0.000 2.750 80 H HA -0.165 4.391 4.556 -0.000 0.000 0.327 80 H C -0.183 175.117 175.328 -0.047 0.000 1.199 80 H CA 1.540 57.567 56.048 -0.036 0.000 1.149 80 H CB -2.061 27.676 29.762 -0.041 0.000 1.543 80 H HN 0.734 nan 8.280 nan 0.000 0.427 81 I N -3.128 117.478 120.570 0.060 0.000 3.095 81 I HA 0.536 4.705 4.170 -0.000 0.000 0.310 81 I C 0.155 176.285 176.117 0.021 0.000 1.196 81 I CA -1.207 60.105 61.300 0.021 0.000 0.985 81 I CB 2.375 40.377 38.000 0.004 0.000 1.250 81 I HN -0.243 nan 8.210 nan 0.000 0.446 82 D N 1.582 121.900 120.400 -0.136 0.000 2.372 82 D HA 0.245 4.885 4.640 -0.000 0.000 0.243 82 D C -0.619 175.483 176.300 -0.329 0.000 1.297 82 D CA 0.336 54.061 54.000 -0.459 0.000 0.958 82 D CB 0.364 40.952 40.800 -0.354 0.000 1.114 82 D HN 0.527 nan 8.370 nan 0.000 0.496 83 H N -0.712 118.100 119.070 -0.431 0.000 2.679 83 H HA 0.282 4.838 4.556 -0.000 0.000 0.367 83 H C -1.600 173.446 175.328 -0.469 0.000 1.162 83 H CA -1.617 54.053 56.048 -0.631 0.000 1.181 83 H CB 0.760 30.194 29.762 -0.546 0.000 1.693 83 H HN 0.228 nan 8.280 nan 0.000 0.538 84 P HA 0.021 nan 4.420 nan 0.000 0.245 84 P C 0.090 177.313 177.300 -0.128 0.000 1.203 84 P CA -0.091 62.868 63.100 -0.235 0.000 0.792 84 P CB 0.808 32.370 31.700 -0.230 0.000 0.997 90 c N 1.805 120.440 118.600 0.057 0.000 2.519 90 c HA 0.237 4.807 4.570 -0.000 0.000 0.402 90 c C 1.123 175.235 174.090 0.036 0.000 1.475 90 c CA -0.470 55.801 56.329 -0.097 0.000 1.504 90 c CB -0.982 41.343 42.510 -0.307 0.000 2.454 90 c HN 0.693 nan 8.230 nan 0.000 0.615 91 D N 2.969 123.397 120.400 0.047 0.000 2.489 91 D HA -0.079 4.561 4.640 -0.000 0.000 0.264 91 D C 0.911 177.229 176.300 0.030 0.000 1.294 91 D CA 0.326 54.354 54.000 0.046 0.000 0.938 91 D CB -0.300 40.523 40.800 0.038 0.000 0.985 91 D HN 0.845 nan 8.370 nan 0.000 0.492 92 L N -1.090 120.145 121.223 0.019 0.000 2.588 92 L HA 0.122 4.462 4.340 -0.000 0.000 0.194 92 L C 1.244 178.099 176.870 -0.024 0.000 1.070 92 L CA -0.512 54.331 54.840 0.005 0.000 0.852 92 L CB -0.074 41.990 42.059 0.008 0.000 1.199 92 L HN -0.124 nan 8.230 nan 0.000 0.486 93 K N 0.950 121.349 120.400 -0.002 0.000 2.530 93 K HA 0.047 4.367 4.320 -0.000 0.000 0.280 93 K C 1.019 177.599 176.600 -0.033 0.000 1.004 93 K CA 1.195 57.485 56.287 0.005 0.000 1.071 93 K CB 0.233 32.793 32.500 0.100 0.000 0.876 93 K HN 0.377 nan 8.250 nan 0.000 0.487 94 G N 2.982 111.723 108.800 -0.098 0.000 2.225 94 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 94 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 94 G C -0.053 174.684 174.900 -0.271 0.000 0.988 94 G CA 0.695 45.712 45.100 -0.140 0.000 0.625 94 G HN 0.603 nan 8.290 nan 0.000 0.527 95 K N -1.096 119.129 120.400 -0.292 0.000 2.380 95 K HA 0.714 5.034 4.320 -0.000 0.000 0.243 95 K C -0.980 175.254 176.600 -0.609 0.000 1.071 95 K CA -0.889 55.191 56.287 -0.344 0.000 0.942 95 K CB 1.025 33.471 32.500 -0.089 0.000 1.324 95 K HN 0.117 nan 8.250 nan 0.000 0.517 96 Y N -0.072 120.255 120.300 0.044 0.000 2.361 96 Y HA 0.299 4.848 4.550 -0.000 0.000 0.337 96 Y C -0.557 175.398 175.900 0.090 0.000 0.965 96 Y CA -1.130 57.009 58.100 0.065 0.000 1.091 96 Y CB 1.729 40.208 38.460 0.032 0.000 1.182 96 Y HN 0.044 nan 8.280 nan 0.000 0.450 97 V N 3.570 123.652 119.914 0.279 0.000 2.383 97 V HA 0.340 4.460 4.120 -0.000 0.000 0.275 97 V C -0.490 175.820 176.094 0.360 0.000 1.036 97 V CA -0.923 61.556 62.300 0.298 0.000 0.889 97 V CB 1.113 33.123 31.823 0.312 0.000 0.985 97 V HN 0.650 nan 8.190 nan 0.000 0.459 98 Q N 4.296 124.283 119.800 0.310 0.000 2.274 98 Q HA 0.650 4.990 4.340 -0.000 0.000 0.256 98 Q C -0.742 175.475 176.000 0.361 0.000 0.927 98 Q CA 0.207 56.180 55.803 0.282 0.000 0.939 98 Q CB 1.663 30.506 28.738 0.175 0.000 1.201 98 Q HN 0.671 nan 8.270 nan 0.000 0.426 99 I N 4.023 124.722 120.570 0.215 0.000 2.545 99 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 99 I C -2.307 173.710 176.117 -0.166 0.000 1.040 99 I CA -2.767 58.432 61.300 -0.169 0.000 1.068 99 I CB 2.358 40.159 38.000 -0.332 0.000 1.251 99 I HN 0.357 nan 8.210 nan 0.000 0.424 100 P HA 0.020 nan 4.420 nan 0.000 0.265 100 P C 0.551 177.793 177.300 -0.096 0.000 1.187 100 P CA 0.233 63.249 63.100 -0.140 0.000 0.766 100 P CB 0.506 32.118 31.700 -0.147 0.000 0.820 101 T N 0.101 114.658 114.554 0.004 0.000 2.962 101 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 101 T C 1.687 176.394 174.700 0.011 0.000 1.088 101 T CA 1.999 64.112 62.100 0.022 0.000 1.127 101 T CB -0.826 68.057 68.868 0.025 0.000 0.883 101 T HN 0.597 nan 8.240 nan 0.000 0.493 102 T N -0.837 113.726 114.554 0.016 0.000 2.915 102 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 102 T C 1.967 176.674 174.700 0.011 0.000 1.071 102 T CA 0.862 62.983 62.100 0.034 0.000 1.132 102 T CB -0.811 68.107 68.868 0.084 0.000 0.878 102 T HN 0.459 nan 8.240 nan 0.000 0.479 103 C N 1.340 120.603 119.300 -0.062 0.000 2.906 103 C HA 0.724 5.184 4.460 -0.000 0.000 0.274 103 C C 2.974 177.876 174.990 -0.147 0.000 1.257 103 C CA -0.645 58.311 59.018 -0.103 0.000 1.695 103 C CB -1.177 26.438 27.740 -0.210 0.000 1.958 103 C HN 0.706 nan 8.230 nan 0.000 0.619 104 A N 2.707 125.468 122.820 -0.099 0.000 2.194 104 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 104 A C 1.746 179.315 177.584 -0.024 0.000 1.162 104 A CA 2.061 54.082 52.037 -0.027 0.000 0.674 104 A CB -0.862 18.233 19.000 0.159 0.000 0.789 104 A HN 0.878 nan 8.150 nan 0.000 0.470 105 N N -1.369 117.321 118.700 -0.017 0.000 2.512 105 N HA -0.016 4.724 4.740 -0.000 0.000 0.183 105 N C 0.171 175.673 175.510 -0.013 0.000 1.073 105 N CA 1.104 54.156 53.050 0.002 0.000 0.911 105 N CB 0.016 38.511 38.487 0.014 0.000 0.964 105 N HN 0.285 nan 8.380 nan 0.000 0.447 106 D N -1.107 119.264 120.400 -0.047 0.000 2.735 106 D HA 0.277 4.917 4.640 -0.000 0.000 0.291 106 D C -2.128 174.125 176.300 -0.079 0.000 1.205 106 D CA -2.126 51.863 54.000 -0.018 0.000 0.777 106 D CB 0.897 41.724 40.800 0.046 0.000 1.234 106 D HN -0.130 nan 8.370 nan 0.000 0.520 107 P HA -0.201 nan 4.420 nan 0.000 0.214 107 P C 1.609 178.806 177.300 -0.171 0.000 1.163 107 P CA 0.757 63.622 63.100 -0.392 0.000 0.889 107 P CB 0.371 31.636 31.700 -0.726 0.000 0.790 108 V N 0.079 119.908 119.914 -0.141 0.000 2.220 108 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 108 V C 2.649 178.730 176.094 -0.021 0.000 1.049 108 V CA 2.676 64.898 62.300 -0.131 0.000 1.003 108 V CB -2.018 29.647 31.823 -0.263 0.000 0.634 108 V HN 0.199 nan 8.190 nan 0.000 0.444 109 G N -1.229 107.658 108.800 0.144 0.000 2.469 109 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.220 109 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.220 109 G C 1.570 176.489 174.900 0.032 0.000 1.136 109 G CA 1.175 46.408 45.100 0.222 0.000 0.759 109 G HN 0.467 nan 8.290 nan 0.000 0.562 110 F N 2.582 122.435 119.950 -0.162 0.000 2.075 110 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 110 F C 3.161 178.745 175.800 -0.361 0.000 1.113 110 F CA 2.530 60.341 58.000 -0.315 0.000 1.218 110 F CB -0.620 38.126 39.000 -0.423 0.000 0.984 110 F HN 0.240 nan 8.300 nan 0.000 0.472 111 T N -0.852 113.670 114.554 -0.053 0.000 2.803 111 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 111 T C 2.067 176.730 174.700 -0.062 0.000 1.052 111 T CA 1.792 63.879 62.100 -0.022 0.000 1.136 111 T CB -0.995 67.942 68.868 0.114 0.000 0.864 111 T HN 0.383 nan 8.240 nan 0.000 0.467 112 L N 0.232 121.414 121.223 -0.067 0.000 2.023 112 L HA 0.100 4.440 4.340 -0.000 0.000 0.205 112 L C 3.072 179.891 176.870 -0.086 0.000 1.073 112 L CA 1.256 56.077 54.840 -0.032 0.000 0.745 112 L CB -0.361 41.707 42.059 0.015 0.000 0.900 112 L HN 0.133 nan 8.230 nan 0.000 0.435 113 R N -0.167 120.227 120.500 -0.177 0.000 2.323 113 R HA 0.074 4.413 4.340 -0.000 0.000 0.198 113 R C -0.031 176.072 176.300 -0.328 0.000 0.988 113 R CA 0.098 56.068 56.100 -0.217 0.000 1.041 113 R CB -0.227 29.944 30.300 -0.216 0.000 0.926 113 R HN 0.409 nan 8.270 nan 0.000 0.476 114 N N -0.323 118.121 118.700 -0.426 0.000 2.469 114 N HA 0.317 5.057 4.740 -0.000 0.000 0.286 114 N C -0.996 174.506 175.510 -0.014 0.000 1.275 114 N CA -0.353 52.447 53.050 -0.417 0.000 0.790 114 N CB 2.459 40.261 38.487 -1.143 0.000 1.446 114 N HN -0.249 nan 8.380 nan 0.000 0.501 115 T N 0.326 114.996 114.554 0.194 0.000 2.861 115 T HA 0.361 4.711 4.350 -0.000 0.000 0.287 115 T C -0.263 174.710 174.700 0.455 0.000 1.003 115 T CA -0.441 61.847 62.100 0.313 0.000 0.977 115 T CB 1.791 70.753 68.868 0.158 0.000 0.996 115 T HN 0.071 nan 8.240 nan 0.000 0.448 116 V N 2.339 122.406 119.914 0.255 0.000 2.498 116 V HA 0.216 4.336 4.120 -0.000 0.000 0.279 116 V C 0.832 176.943 176.094 0.028 0.000 1.048 116 V CA -0.865 61.428 62.300 -0.011 0.000 0.967 116 V CB 1.083 32.755 31.823 -0.252 0.000 0.988 116 V HN 1.111 nan 8.190 nan 0.000 0.473 117 C N 5.913 125.229 119.300 0.026 0.000 2.540 117 C HA 0.218 4.678 4.460 -0.000 0.000 0.377 117 C C 2.168 177.156 174.990 -0.002 0.000 1.274 117 C CA 0.228 59.266 59.018 0.032 0.000 1.718 117 C CB -0.471 27.299 27.740 0.051 0.000 2.391 117 C HN 1.126 nan 8.230 nan 0.000 0.565 118 T N 2.867 117.423 114.554 0.004 0.000 2.849 118 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 118 T C 1.481 176.178 174.700 -0.004 0.000 1.066 118 T CA 1.988 64.085 62.100 -0.005 0.000 1.130 118 T CB -0.328 68.542 68.868 0.003 0.000 0.864 118 T HN 0.598 nan 8.240 nan 0.000 0.481 119 V N 1.374 121.291 119.914 0.004 0.000 2.407 119 V HA -0.047 4.072 4.120 -0.000 0.000 0.245 119 V C 3.022 179.117 176.094 0.002 0.000 1.041 119 V CA 1.444 63.746 62.300 0.005 0.000 1.040 119 V CB -0.373 31.456 31.823 0.011 0.000 0.671 119 V HN 0.935 nan 8.190 nan 0.000 0.455 120 C N -1.007 118.294 119.300 0.002 0.000 3.228 120 C HA 0.645 5.105 4.460 -0.000 0.000 0.290 120 C C 1.984 176.963 174.990 -0.018 0.000 1.301 120 C CA -0.152 58.867 59.018 0.000 0.000 1.703 120 C CB -0.162 27.587 27.740 0.015 0.000 2.141 120 C HN 0.808 nan 8.230 nan 0.000 0.656 121 G N 1.482 110.261 108.800 -0.036 0.000 2.175 121 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.265 121 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.265 121 G C -0.095 174.723 174.900 -0.138 0.000 0.979 121 G CA 1.049 46.099 45.100 -0.083 0.000 0.663 121 G HN 0.651 nan 8.290 nan 0.000 0.533 122 M N -1.178 118.375 119.600 -0.078 0.000 2.528 122 M HA 0.525 5.005 4.480 -0.000 0.000 0.318 122 M C 0.262 176.567 176.300 0.008 0.000 1.195 122 M CA -0.972 54.285 55.300 -0.072 0.000 1.000 122 M CB 1.041 33.667 32.600 0.043 0.000 1.615 122 M HN 0.174 nan 8.290 nan 0.000 0.469 123 W N 1.652 123.053 121.300 0.167 0.000 2.257 123 W HA 0.053 4.712 4.660 -0.000 0.000 0.337 123 W C 0.276 176.925 176.519 0.216 0.000 1.321 123 W CA -0.230 57.243 57.345 0.214 0.000 1.267 123 W CB 0.085 29.743 29.460 0.330 0.000 1.187 123 W HN 0.389 nan 8.180 nan 0.000 0.565 124 K N 1.988 122.676 120.400 0.480 0.000 2.412 124 K HA 0.266 4.586 4.320 -0.000 0.000 0.281 124 K C 0.955 177.739 176.600 0.308 0.000 1.027 124 K CA 1.301 57.763 56.287 0.291 0.000 0.989 124 K CB 0.488 33.112 32.500 0.206 0.000 0.935 124 K HN 0.674 nan 8.250 nan 0.000 0.475 125 G N 2.712 111.610 108.800 0.163 0.000 2.205 125 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.261 125 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.261 125 G C -0.181 174.602 174.900 -0.196 0.000 0.980 125 G CA 0.293 45.378 45.100 -0.026 0.000 0.632 125 G HN 0.594 nan 8.290 nan 0.000 0.533 126 Y N -0.291 120.135 120.300 0.210 0.000 2.555 126 Y HA 0.498 5.048 4.550 -0.000 0.000 0.317 126 Y C 1.362 177.405 175.900 0.239 0.000 0.928 126 Y CA 0.037 58.279 58.100 0.237 0.000 1.116 126 Y CB 1.058 39.718 38.460 0.333 0.000 1.169 126 Y HN 0.833 nan 8.280 nan 0.000 0.627 127 G N -1.108 107.844 108.800 0.253 0.000 2.797 127 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.195 127 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.195 127 G C 0.183 175.166 174.900 0.139 0.000 1.026 127 G CA -0.408 44.807 45.100 0.193 0.000 0.759 127 G HN 0.400 nan 8.290 nan 0.000 0.475 128 C N 2.491 121.885 119.300 0.157 0.000 2.502 128 C HA 0.493 4.953 4.460 -0.000 0.000 0.404 128 C C 1.744 176.778 174.990 0.073 0.000 1.409 128 C CA 1.451 60.533 59.018 0.108 0.000 1.648 128 C CB -1.160 26.652 27.740 0.120 0.000 2.571 128 C HN 1.789 nan 8.230 nan 0.000 0.601 129 S N 0.000 115.732 115.700 0.054 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.224 58.200 0.039 0.000 1.107 129 S CB 0.000 63.220 63.200 0.034 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517