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_C 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 0.000 177.606 177.584 0.037 0.000 1.274 9 A CA 0.000 52.066 52.037 0.048 0.000 0.836 9 A CB 0.000 19.033 19.000 0.055 0.000 0.831 10 N N 1.491 120.209 118.700 0.029 0.000 2.069 10 N HA -0.106 4.634 4.740 0.000 0.000 0.191 10 N C 1.810 177.317 175.510 -0.005 0.000 1.031 10 N CA 1.831 54.884 53.050 0.005 0.000 0.852 10 N CB -0.491 37.997 38.487 0.002 0.000 1.018 10 N HN 0.473 nan 8.380 nan 0.000 0.423 11 S N 0.411 116.120 115.700 0.015 0.000 2.374 11 S HA -0.137 4.333 4.470 0.000 0.000 0.227 11 S C 2.051 176.672 174.600 0.036 0.000 1.037 11 S CA 1.638 59.855 58.200 0.029 0.000 1.024 11 S CB -0.519 62.705 63.200 0.040 0.000 0.861 11 S HN 0.447 nan 8.310 nan 0.000 0.456 12 T N 1.355 115.926 114.554 0.029 0.000 2.643 12 T HA -0.089 4.261 4.350 0.000 0.000 0.264 12 T C 1.889 176.598 174.700 0.014 0.000 1.045 12 T CA 1.418 63.538 62.100 0.033 0.000 1.155 12 T CB -0.647 68.235 68.868 0.024 0.000 0.863 12 T HN 0.249 nan 8.240 nan 0.000 0.420 13 V N 1.238 121.102 119.914 -0.084 0.000 2.295 13 V HA -0.091 4.030 4.120 0.000 0.000 0.246 13 V C 2.319 178.377 176.094 -0.060 0.000 1.049 13 V CA 1.588 63.746 62.300 -0.237 0.000 1.024 13 V CB -0.567 30.944 31.823 -0.520 0.000 0.648 13 V HN 0.476 nan 8.190 nan 0.000 0.447 14 L N 0.085 121.268 121.223 -0.067 0.000 2.046 14 L HA -0.144 4.196 4.340 0.000 0.000 0.208 14 L C 2.826 179.685 176.870 -0.018 0.000 1.077 14 L CA 2.014 56.802 54.840 -0.087 0.000 0.747 14 L CB -0.846 41.151 42.059 -0.104 0.000 0.896 14 L HN 0.477 nan 8.230 nan 0.000 0.432 15 S N -0.040 115.706 115.700 0.075 0.000 2.359 15 S HA -0.261 4.209 4.470 0.000 0.000 0.224 15 S C 2.043 176.804 174.600 0.269 0.000 1.035 15 S CA 1.455 59.776 58.200 0.202 0.000 1.018 15 S CB -0.442 62.884 63.200 0.210 0.000 0.876 15 S HN 0.396 nan 8.310 nan 0.000 0.448 16 F N 1.891 121.876 119.950 0.058 0.000 2.065 16 F HA -0.167 4.360 4.527 0.000 0.000 0.298 16 F C 2.499 178.328 175.800 0.048 0.000 1.112 16 F CA 1.748 59.779 58.000 0.052 0.000 1.212 16 F CB -1.134 37.850 39.000 -0.026 0.000 0.975 16 F HN 0.347 nan 8.300 nan 0.000 0.476 17 C N 0.698 119.922 119.300 -0.127 0.000 2.462 17 C HA -0.056 4.404 4.460 0.000 0.000 0.278 17 C C 3.168 177.996 174.990 -0.269 0.000 1.253 17 C CA 1.214 60.074 59.018 -0.264 0.000 1.713 17 C CB -1.801 25.848 27.740 -0.152 0.000 2.049 17 C HN 0.685 nan 8.230 nan 0.000 0.477 18 A N -0.008 122.655 122.820 -0.261 0.000 1.971 18 A HA -0.244 4.076 4.320 0.000 0.000 0.222 18 A C 1.710 178.966 177.584 -0.547 0.000 1.182 18 A CA 2.085 53.866 52.037 -0.426 0.000 0.649 18 A CB -0.828 17.849 19.000 -0.538 0.000 0.818 18 A HN 0.643 nan 8.150 nan 0.000 0.458 19 F N -0.481 119.381 119.950 -0.147 0.000 2.754 19 F HA 0.433 4.961 4.527 0.000 0.000 0.297 19 F C 1.594 177.299 175.800 -0.159 0.000 1.122 19 F CA -0.113 57.811 58.000 -0.125 0.000 1.400 19 F CB -0.185 38.758 39.000 -0.095 0.000 1.117 19 F HN 0.221 nan 8.300 nan 0.000 0.587 20 A N 0.585 123.331 122.820 -0.123 0.000 2.448 20 A HA 0.257 4.577 4.320 0.000 0.000 0.239 20 A C 1.630 179.158 177.584 -0.093 0.000 1.080 20 A CA 0.282 52.217 52.037 -0.169 0.000 0.779 20 A CB 0.225 19.039 19.000 -0.310 0.000 1.026 20 A HN 0.249 nan 8.150 nan 0.000 0.499 21 V N -1.695 118.181 119.914 -0.063 0.000 2.667 21 V HA 0.037 4.157 4.120 0.000 0.000 0.252 21 V C 0.574 176.647 176.094 -0.034 0.000 1.065 21 V CA 2.030 64.309 62.300 -0.036 0.000 1.083 21 V CB -0.515 31.297 31.823 -0.019 0.000 0.692 21 V HN 0.763 nan 8.190 nan 0.000 0.468 22 D N 0.091 120.466 120.400 -0.042 0.000 2.400 22 D HA 0.357 4.997 4.640 0.000 0.000 0.272 22 D C -2.014 174.261 176.300 -0.041 0.000 1.220 22 D CA -2.080 51.910 54.000 -0.017 0.000 0.897 22 D CB 1.807 42.608 40.800 0.001 0.000 1.134 22 D HN 0.076 nan 8.370 nan 0.000 0.507 23 P HA -0.191 nan 4.420 nan 0.000 0.216 23 P C 1.212 178.451 177.300 -0.101 0.000 1.157 23 P CA 1.866 64.881 63.100 -0.140 0.000 0.880 23 P CB 0.346 31.916 31.700 -0.217 0.000 0.791 24 A N 0.028 122.812 122.820 -0.061 0.000 1.859 24 A HA -0.290 4.030 4.320 0.000 0.000 0.217 24 A C 2.306 179.931 177.584 0.070 0.000 1.198 24 A CA 2.400 54.436 52.037 -0.002 0.000 0.629 24 A CB -1.444 17.592 19.000 0.060 0.000 0.830 24 A HN 0.152 nan 8.150 nan 0.000 0.446 25 K N -0.413 120.019 120.400 0.053 0.000 2.103 25 K HA -0.141 4.179 4.320 0.000 0.000 0.207 25 K C 2.084 178.742 176.600 0.096 0.000 1.048 25 K CA 1.365 57.689 56.287 0.062 0.000 0.930 25 K CB -0.336 32.188 32.500 0.041 0.000 0.716 25 K HN 0.399 nan 8.250 nan 0.000 0.444 26 A N 0.318 123.188 122.820 0.082 0.000 1.873 26 A HA -0.190 4.130 4.320 0.000 0.000 0.215 26 A C 2.048 179.835 177.584 0.338 0.000 1.186 26 A CA 1.360 53.492 52.037 0.159 0.000 0.616 26 A CB -0.898 18.037 19.000 -0.108 0.000 0.823 26 A HN 0.560 nan 8.150 nan 0.000 0.442 27 Y N 0.776 121.138 120.300 0.102 0.000 2.181 27 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 27 Y C 2.354 178.360 175.900 0.177 0.000 1.146 27 Y CA 2.163 60.339 58.100 0.127 0.000 1.164 27 Y CB -0.358 38.102 38.460 0.000 0.000 0.982 27 Y HN 0.363 nan 8.280 nan 0.000 0.515 28 K N 0.007 120.472 120.400 0.109 0.000 2.009 28 K HA -0.236 4.084 4.320 0.000 0.000 0.210 28 K C 1.676 178.272 176.600 -0.007 0.000 1.049 28 K CA 2.291 58.574 56.287 -0.006 0.000 0.929 28 K CB -0.371 32.151 32.500 0.037 0.000 0.714 28 K HN 0.255 nan 8.250 nan 0.000 0.440 29 D N -0.429 120.016 120.400 0.076 0.000 2.104 29 D HA -0.193 4.447 4.640 0.000 0.000 0.194 29 D C 1.658 177.993 176.300 0.059 0.000 0.994 29 D CA 1.229 55.273 54.000 0.075 0.000 0.830 29 D CB -0.426 40.455 40.800 0.136 0.000 0.959 29 D HN 0.320 nan 8.370 nan 0.000 0.452 30 Y N 1.419 121.712 120.300 -0.011 0.000 2.030 30 Y HA -0.266 4.284 4.550 0.000 0.000 0.274 30 Y C 2.126 177.927 175.900 -0.164 0.000 1.153 30 Y CA 1.596 59.640 58.100 -0.092 0.000 1.115 30 Y CB -0.702 37.739 38.460 -0.032 0.000 0.969 30 Y HN -0.048 nan 8.280 nan 0.000 0.488 31 L N 0.046 121.104 121.223 -0.275 0.000 2.021 31 L HA -0.328 4.012 4.340 0.000 0.000 0.215 31 L C 2.662 179.355 176.870 -0.294 0.000 1.074 31 L CA 1.542 56.150 54.840 -0.388 0.000 0.760 31 L CB -1.090 40.747 42.059 -0.369 0.000 0.889 31 L HN 0.453 nan 8.230 nan 0.000 0.433 32 A N -1.574 121.130 122.820 -0.193 0.000 2.216 32 A HA -0.079 4.241 4.320 0.000 0.000 0.214 32 A C 2.001 179.499 177.584 -0.144 0.000 1.160 32 A CA 1.265 53.220 52.037 -0.136 0.000 0.725 32 A CB -0.273 18.678 19.000 -0.082 0.000 0.784 32 A HN 0.369 nan 8.150 nan 0.000 0.472 33 S N -0.960 114.618 115.700 -0.205 0.000 2.583 33 S HA 0.403 4.873 4.470 0.000 0.000 0.239 33 S C 1.214 175.667 174.600 -0.244 0.000 0.966 33 S CA 0.433 58.518 58.200 -0.193 0.000 0.973 33 S CB -0.057 63.030 63.200 -0.188 0.000 0.794 33 S HN 1.458 nan 8.310 nan 0.000 0.463 34 G N 1.532 110.183 108.800 -0.249 0.000 2.153 34 G HA2 -0.204 3.756 3.960 0.000 0.000 0.252 34 G HA3 -0.204 3.756 3.960 0.000 0.000 0.252 34 G C 0.376 175.066 174.900 -0.349 0.000 0.994 34 G CA -0.228 44.731 45.100 -0.234 0.000 0.698 34 G HN 0.805 nan 8.290 nan 0.000 0.521 35 G N -0.754 107.677 108.800 -0.616 0.000 2.491 35 G HA2 0.429 4.389 3.960 0.000 0.000 0.238 35 G HA3 0.429 4.389 3.960 0.000 0.000 0.238 35 G C 0.199 174.774 174.900 -0.542 0.000 1.277 35 G CA 0.442 44.879 45.100 -1.106 0.000 0.851 35 G HN 0.653 nan 8.290 nan 0.000 0.573 36 Q N 1.866 121.542 119.800 -0.205 0.000 2.304 36 Q HA 0.224 4.564 4.340 0.000 0.000 0.260 36 Q C -2.095 174.053 176.000 0.246 0.000 0.965 36 Q CA -1.419 54.415 55.803 0.052 0.000 0.898 36 Q CB 0.923 29.720 28.738 0.099 0.000 1.196 36 Q HN 0.243 nan 8.270 nan 0.000 0.402 37 P HA 0.005 nan 4.420 nan 0.000 0.270 37 P C -0.739 176.701 177.300 0.233 0.000 1.223 37 P CA 0.128 63.369 63.100 0.235 0.000 0.785 37 P CB 0.494 32.271 31.700 0.128 0.000 0.923 38 I N 1.234 121.960 120.570 0.261 0.000 2.533 38 I HA 0.071 4.241 4.170 0.000 0.000 0.284 38 I C 1.358 177.504 176.117 0.048 0.000 1.109 38 I CA 0.391 61.749 61.300 0.096 0.000 1.412 38 I CB 0.174 38.144 38.000 -0.050 0.000 1.396 38 I HN 0.426 nan 8.210 nan 0.000 0.543 39 T N 1.770 116.348 114.554 0.040 0.000 2.889 39 T HA 0.392 4.742 4.350 0.000 0.000 0.278 39 T C 0.389 175.108 174.700 0.031 0.000 0.995 39 T CA -0.713 61.410 62.100 0.039 0.000 0.966 39 T CB 1.421 70.319 68.868 0.051 0.000 1.237 39 T HN 0.648 nan 8.240 nan 0.000 0.591 40 N N -0.838 117.894 118.700 0.054 0.000 2.862 40 N HA -0.125 4.615 4.740 0.000 0.000 0.246 40 N C -0.956 174.597 175.510 0.072 0.000 1.111 40 N CA 0.312 53.398 53.050 0.060 0.000 0.688 40 N CB -2.085 36.425 38.487 0.039 0.000 1.018 40 N HN 0.759 nan 8.380 nan 0.000 0.556 41 C N 0.992 120.362 119.300 0.116 0.000 2.307 41 C HA 0.516 4.976 4.460 0.000 0.000 0.340 41 C C 1.571 176.728 174.990 0.278 0.000 1.275 41 C CA -1.286 57.833 59.018 0.167 0.000 1.811 41 C CB 0.453 28.259 27.740 0.110 0.000 2.372 41 C HN 0.276 nan 8.230 nan 0.000 0.531 42 V N 2.011 122.046 119.914 0.202 0.000 2.617 42 V HA 0.202 4.322 4.120 0.000 0.000 0.304 42 V C 0.014 176.203 176.094 0.157 0.000 1.040 42 V CA 0.190 62.582 62.300 0.154 0.000 1.149 42 V CB 0.091 31.980 31.823 0.110 0.000 0.914 42 V HN 0.909 nan 8.190 nan 0.000 0.487 43 K N 5.100 125.499 120.400 -0.002 0.000 2.182 43 K HA 0.592 4.912 4.320 0.000 0.000 0.262 43 K C -0.456 176.047 176.600 -0.161 0.000 0.957 43 K CA -0.968 55.152 56.287 -0.278 0.000 0.842 43 K CB 1.260 33.576 32.500 -0.306 0.000 1.099 43 K HN 0.777 nan 8.250 nan 0.000 0.438 44 M N 3.600 123.081 119.600 -0.198 0.000 2.342 44 M HA 0.248 4.728 4.480 0.000 0.000 0.332 44 M C -0.422 175.802 176.300 -0.127 0.000 1.166 44 M CA -1.063 54.170 55.300 -0.112 0.000 1.086 44 M CB 0.571 33.110 32.600 -0.102 0.000 1.541 44 M HN 0.456 nan 8.290 nan 0.000 0.462 45 L N 4.223 125.393 121.223 -0.088 0.000 2.282 45 L HA 0.370 4.710 4.340 0.000 0.000 0.287 45 L C -0.526 176.288 176.870 -0.092 0.000 1.075 45 L CA -0.098 54.706 54.840 -0.060 0.000 0.839 45 L CB -0.213 41.825 42.059 -0.035 0.000 1.219 45 L HN 0.914 nan 8.230 nan 0.000 0.434 46 C N 0.489 119.713 119.300 -0.126 0.000 2.630 46 C HA 0.548 5.008 4.460 0.000 0.000 0.346 46 C C 1.810 176.741 174.990 -0.099 0.000 1.245 46 C CA -0.122 58.778 59.018 -0.196 0.000 1.804 46 C CB 1.065 28.586 27.740 -0.365 0.000 2.279 46 C HN 0.812 nan 8.230 nan 0.000 0.498 47 T N -1.222 113.274 114.554 -0.098 0.000 2.995 47 T HA -0.071 4.279 4.350 0.000 0.000 0.269 47 T C 0.926 175.676 174.700 0.083 0.000 1.091 47 T CA 1.627 63.726 62.100 -0.002 0.000 1.128 47 T CB -0.874 67.978 68.868 -0.026 0.000 0.891 47 T HN 0.860 nan 8.240 nan 0.000 0.492 48 H N 0.729 119.778 119.070 -0.034 0.000 2.820 48 H HA -0.119 4.437 4.556 0.000 0.000 0.295 48 H C 0.398 175.719 175.328 -0.011 0.000 1.187 48 H CA 1.329 57.365 56.048 -0.020 0.000 1.144 48 H CB -2.188 27.562 29.762 -0.019 0.000 1.354 48 H HN 0.650 nan 8.280 nan 0.000 0.395 49 T N -3.014 111.560 114.554 0.034 0.000 3.460 49 T HA 0.426 4.776 4.350 0.000 0.000 0.304 49 T C 0.982 175.682 174.700 -0.001 0.000 0.991 49 T CA 0.126 62.242 62.100 0.026 0.000 0.975 49 T CB 0.708 69.589 68.868 0.021 0.000 1.196 49 T HN 0.486 nan 8.240 nan 0.000 0.490 50 G N 1.232 110.021 108.800 -0.018 0.000 2.588 50 G HA2 0.402 4.363 3.960 0.000 0.000 0.281 50 G HA3 0.402 4.363 3.960 0.000 0.000 0.281 50 G C 1.237 176.135 174.900 -0.004 0.000 1.236 50 G CA 0.082 45.167 45.100 -0.026 0.000 0.969 50 G HN 0.334 nan 8.290 nan 0.000 0.504 51 T N -3.265 111.285 114.554 -0.005 0.000 2.803 51 T HA 0.125 4.475 4.350 0.000 0.000 0.269 51 T C 1.967 176.678 174.700 0.018 0.000 1.052 51 T CA 1.614 63.717 62.100 0.005 0.000 1.136 51 T CB -0.403 68.463 68.868 -0.003 0.000 0.864 51 T HN 2.230 nan 8.240 nan 0.000 0.467 52 G N 0.551 109.363 108.800 0.020 0.000 2.176 52 G HA2 -0.224 3.736 3.960 0.000 0.000 0.232 52 G HA3 -0.224 3.736 3.960 0.000 0.000 0.232 52 G C -0.090 174.836 174.900 0.042 0.000 0.986 52 G CA 0.081 45.209 45.100 0.048 0.000 0.643 52 G HN 0.739 nan 8.290 nan 0.000 0.522 53 Q N -0.173 119.625 119.800 -0.003 0.000 2.454 53 Q HA 0.587 4.927 4.340 0.000 0.000 0.247 53 Q C 1.839 177.755 176.000 -0.140 0.000 1.028 53 Q CA 0.159 55.921 55.803 -0.067 0.000 0.910 53 Q CB 0.794 29.490 28.738 -0.070 0.000 1.276 53 Q HN 0.584 nan 8.270 nan 0.000 0.489 54 A N 2.807 125.391 122.820 -0.393 0.000 1.834 54 A HA -0.102 4.218 4.320 0.000 0.000 0.216 54 A C 0.756 178.141 177.584 -0.332 0.000 1.203 54 A CA 1.230 52.800 52.037 -0.778 0.000 0.621 54 A CB -0.171 17.777 19.000 -1.753 0.000 0.841 54 A HN 0.674 nan 8.150 nan 0.000 0.446 55 I N 0.342 120.747 120.570 -0.274 0.000 2.389 55 I HA 0.415 4.585 4.170 0.000 0.000 0.288 55 I C -0.221 175.876 176.117 -0.033 0.000 0.999 55 I CA -0.322 60.924 61.300 -0.089 0.000 1.129 55 I CB 2.093 40.035 38.000 -0.096 0.000 1.288 55 I HN 0.390 nan 8.210 nan 0.000 0.444 56 T N 1.276 115.860 114.554 0.052 0.000 2.901 56 T HA 0.349 4.699 4.350 0.000 0.000 0.293 56 T C 0.708 175.504 174.700 0.160 0.000 1.084 56 T CA -0.686 61.460 62.100 0.076 0.000 1.008 56 T CB 1.881 70.791 68.868 0.070 0.000 1.170 56 T HN 0.345 nan 8.240 nan 0.000 0.509 57 V N -1.477 118.516 119.914 0.132 0.000 3.380 57 V HA 0.315 4.435 4.120 0.000 0.000 0.268 57 V C 0.693 176.976 176.094 0.316 0.000 1.168 57 V CA 0.975 63.378 62.300 0.171 0.000 1.156 57 V CB -1.757 30.117 31.823 0.085 0.000 0.785 57 V HN 1.286 nan 8.190 nan 0.000 0.487 58 T N -3.971 110.718 114.554 0.224 0.000 2.889 58 T HA 0.518 4.868 4.350 0.000 0.000 0.315 58 T C -3.454 171.086 174.700 -0.266 0.000 1.291 58 T CA -1.802 60.232 62.100 -0.109 0.000 1.028 58 T CB 1.573 70.373 68.868 -0.113 0.000 1.235 58 T HN -0.008 nan 8.240 nan 0.000 0.491 59 P HA 0.147 nan 4.420 nan 0.000 0.255 59 P C 0.043 177.227 177.300 -0.192 0.000 1.173 59 P CA 0.403 63.273 63.100 -0.384 0.000 0.780 59 P CB 0.141 31.567 31.700 -0.457 0.000 0.758 60 E N 1.967 122.110 120.200 -0.095 0.000 2.685 60 E HA 0.203 4.553 4.350 0.000 0.000 0.208 60 E C 0.480 177.047 176.600 -0.053 0.000 0.996 60 E CA -0.460 55.901 56.400 -0.065 0.000 1.054 60 E CB 0.540 30.225 29.700 -0.026 0.000 1.075 60 E HN 0.361 nan 8.360 nan 0.000 0.460 61 A N 1.964 124.722 122.820 -0.102 0.000 2.483 61 A HA 0.251 4.571 4.320 0.000 0.000 0.238 61 A C 0.619 178.167 177.584 -0.060 0.000 1.070 61 A CA -0.221 51.761 52.037 -0.092 0.000 0.770 61 A CB 0.081 18.946 19.000 -0.226 0.000 1.008 61 A HN 0.307 nan 8.150 nan 0.000 0.497 62 N N 0.491 119.214 118.700 0.039 0.000 2.813 62 N HA 0.341 5.081 4.740 0.000 0.000 0.320 62 N C 0.519 176.137 175.510 0.179 0.000 1.315 62 N CA -0.791 52.311 53.050 0.086 0.000 0.871 62 N CB 0.135 38.667 38.487 0.076 0.000 1.241 62 N HN 0.331 nan 8.380 nan 0.000 0.602 63 M N -0.300 119.384 119.600 0.140 0.000 2.623 63 M HA -0.047 4.433 4.480 0.000 0.000 0.258 63 M C -0.326 176.032 176.300 0.098 0.000 1.067 63 M CA 1.133 56.501 55.300 0.114 0.000 1.068 63 M CB -1.046 31.587 32.600 0.055 0.000 1.409 63 M HN 0.564 nan 8.290 nan 0.000 0.504 64 D N -0.468 120.002 120.400 0.116 0.000 2.431 64 D HA 0.168 4.808 4.640 0.000 0.000 0.213 64 D C 0.256 176.622 176.300 0.109 0.000 1.130 64 D CA 0.184 54.243 54.000 0.098 0.000 0.834 64 D CB 0.779 41.636 40.800 0.095 0.000 0.985 64 D HN 0.418 nan 8.370 nan 0.000 0.504 65 Q N 0.032 119.921 119.800 0.148 0.000 2.587 65 Q HA 0.467 4.807 4.340 0.000 0.000 0.293 65 Q C -0.479 175.616 176.000 0.158 0.000 1.083 65 Q CA -0.919 54.959 55.803 0.126 0.000 0.792 65 Q CB 2.199 31.006 28.738 0.116 0.000 1.484 65 Q HN -0.187 nan 8.270 nan 0.000 0.446 66 E N 0.313 120.584 120.200 0.118 0.000 2.281 66 E HA 0.553 4.904 4.350 0.000 0.000 0.262 66 E C -1.113 175.466 176.600 -0.035 0.000 0.933 66 E CA -0.718 55.693 56.400 0.018 0.000 0.809 66 E CB 2.201 31.896 29.700 -0.007 0.000 1.242 66 E HN 0.398 nan 8.360 nan 0.000 0.418 67 S N 1.079 116.644 115.700 -0.225 0.000 2.596 67 S HA 0.558 5.028 4.470 0.000 0.000 0.318 67 S C -0.936 173.567 174.600 -0.161 0.000 1.097 67 S CA -0.598 57.558 58.200 -0.073 0.000 1.080 67 S CB 0.132 63.268 63.200 -0.106 0.000 0.991 67 S HN 0.235 nan 8.310 nan 0.000 0.471 68 F N 1.138 121.156 119.950 0.113 0.000 2.470 68 F HA 0.586 5.113 4.527 0.000 0.000 0.329 68 F C 1.194 177.080 175.800 0.142 0.000 1.072 68 F CA -0.865 57.201 58.000 0.110 0.000 0.989 68 F CB 0.908 39.952 39.000 0.074 0.000 1.193 68 F HN 0.608 nan 8.300 nan 0.000 0.481 69 G N 1.096 110.067 108.800 0.286 0.000 2.335 69 G HA2 0.336 4.296 3.960 0.000 0.000 0.268 69 G HA3 0.336 4.296 3.960 0.000 0.000 0.268 69 G C 0.944 175.893 174.900 0.082 0.000 1.228 69 G CA 0.031 45.207 45.100 0.126 0.000 0.968 69 G HN 0.977 nan 8.290 nan 0.000 0.459 70 G N 3.164 111.950 108.800 -0.023 0.000 2.719 70 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 70 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 70 G C 2.132 177.045 174.900 0.023 0.000 1.234 70 G CA 1.826 46.932 45.100 0.011 0.000 0.788 70 G HN 1.184 nan 8.290 nan 0.000 0.619 71 A N 0.752 123.568 122.820 -0.006 0.000 2.009 71 A HA -0.147 4.173 4.320 0.000 0.000 0.222 71 A C 2.671 180.260 177.584 0.009 0.000 1.175 71 A CA 3.103 55.147 52.037 0.012 0.000 0.651 71 A CB -0.848 18.157 19.000 0.009 0.000 0.815 71 A HN 1.156 nan 8.150 nan 0.000 0.459 72 S N -2.178 113.535 115.700 0.023 0.000 2.555 72 S HA -0.057 4.413 4.470 0.000 0.000 0.230 72 S C 1.365 175.955 174.600 -0.016 0.000 0.978 72 S CA 1.028 59.239 58.200 0.018 0.000 0.934 72 S CB -0.851 62.391 63.200 0.069 0.000 0.766 72 S HN 0.588 nan 8.310 nan 0.000 0.533 73 C N 0.455 119.748 119.300 -0.013 0.000 3.188 73 C HA 0.438 4.898 4.460 0.000 0.000 0.315 73 C C 1.421 176.377 174.990 -0.056 0.000 1.285 73 C CA -1.040 57.947 59.018 -0.052 0.000 1.729 73 C CB -1.103 26.622 27.740 -0.024 0.000 2.257 73 C HN 0.777 nan 8.230 nan 0.000 0.645 74 c N 2.725 121.313 118.600 -0.020 0.000 2.540 74 c HA 0.356 4.926 4.570 0.000 0.000 0.377 74 c C 1.929 175.956 174.090 -0.105 0.000 1.274 74 c CA -0.409 55.927 56.329 0.011 0.000 1.718 74 c CB -1.561 41.008 42.510 0.099 0.000 2.391 74 c HN 0.649 nan 8.230 nan 0.000 0.565 75 L N 6.001 127.071 121.223 -0.255 0.000 2.051 75 L HA -0.112 4.228 4.340 0.000 0.000 0.214 75 L C 1.838 178.400 176.870 -0.514 0.000 1.076 75 L CA 2.314 56.857 54.840 -0.495 0.000 0.758 75 L CB -0.741 40.883 42.059 -0.725 0.000 0.890 75 L HN 0.864 nan 8.230 nan 0.000 0.433 76 Y N -1.805 118.372 120.300 -0.205 0.000 2.242 76 Y HA -0.201 4.349 4.550 0.000 0.000 0.291 76 Y C 2.680 178.435 175.900 -0.242 0.000 1.137 76 Y CA 1.290 59.214 58.100 -0.293 0.000 1.181 76 Y CB -1.305 36.895 38.460 -0.433 0.000 0.989 76 Y HN 0.250 nan 8.280 nan 0.000 0.527 77 c N -0.182 118.442 118.600 0.040 0.000 2.432 77 c HA -0.072 4.498 4.570 0.000 0.000 0.280 77 c C 2.591 176.550 174.090 -0.219 0.000 1.353 77 c CA 0.476 56.817 56.329 0.019 0.000 1.766 77 c CB -0.729 41.832 42.510 0.085 0.000 1.924 77 c HN 0.434 nan 8.230 nan 0.000 0.509 78 R N -0.245 120.091 120.500 -0.272 0.000 2.161 78 R HA 0.032 4.372 4.340 0.000 0.000 0.213 78 R C 1.744 177.747 176.300 -0.495 0.000 1.055 78 R CA 0.888 56.766 56.100 -0.370 0.000 0.996 78 R CB -0.699 29.434 30.300 -0.279 0.000 0.901 78 R HN 0.490 nan 8.270 nan 0.000 0.456 79 C N -0.409 118.641 119.300 -0.416 0.000 2.696 79 C HA 0.154 4.614 4.460 0.000 0.000 0.264 79 C C 0.220 175.068 174.990 -0.237 0.000 1.288 79 C CA -0.340 58.479 59.018 -0.332 0.000 1.717 79 C CB -0.946 26.601 27.740 -0.321 0.000 1.893 79 C HN 0.550 nan 8.230 nan 0.000 0.577 80 H N 0.335 119.336 119.070 -0.114 0.000 2.826 80 H HA -0.152 4.404 4.556 0.000 0.000 0.306 80 H C -0.022 175.230 175.328 -0.126 0.000 1.235 80 H CA 1.466 57.465 56.048 -0.081 0.000 1.150 80 H CB -2.086 27.639 29.762 -0.063 0.000 1.409 80 H HN 0.660 nan 8.280 nan 0.000 0.420 81 I N -3.411 117.089 120.570 -0.117 0.000 3.264 81 I HA 0.572 4.742 4.170 0.000 0.000 0.309 81 I C 0.539 176.448 176.117 -0.347 0.000 1.099 81 I CA -1.155 60.036 61.300 -0.182 0.000 0.989 81 I CB 1.749 39.625 38.000 -0.207 0.000 1.250 81 I HN -0.294 nan 8.210 nan 0.000 0.478 82 D N 0.274 120.479 120.400 -0.324 0.000 2.393 82 D HA 0.269 4.909 4.640 0.000 0.000 0.246 82 D C -0.799 174.956 176.300 -0.909 0.000 1.275 82 D CA 0.378 54.099 54.000 -0.464 0.000 0.979 82 D CB 0.407 41.104 40.800 -0.172 0.000 1.101 82 D HN 0.558 nan 8.370 nan 0.000 0.505 83 H N -1.093 117.634 119.070 -0.573 0.000 2.572 83 H HA 0.305 4.861 4.556 0.000 0.000 0.359 83 H C -1.563 173.420 175.328 -0.576 0.000 1.134 83 H CA -1.278 54.290 56.048 -0.800 0.000 1.187 83 H CB 1.327 30.509 29.762 -0.967 0.000 1.597 83 H HN 0.131 nan 8.280 nan 0.000 0.524 84 P HA 0.061 nan 4.420 nan 0.000 0.259 84 P C -0.394 176.790 177.300 -0.194 0.000 1.233 84 P CA -0.014 62.916 63.100 -0.283 0.000 0.827 84 P CB 0.758 32.308 31.700 -0.249 0.000 1.154 90 c N 4.123 122.625 118.600 -0.164 0.000 3.112 90 c HA -0.212 4.358 4.570 0.000 0.000 0.265 90 c C 1.470 175.577 174.090 0.029 0.000 1.283 90 c CA 1.242 57.568 56.329 -0.005 0.000 2.378 90 c CB -1.775 40.742 42.510 0.011 0.000 1.500 90 c HN 0.786 nan 8.230 nan 0.000 0.483 91 D N 0.093 120.509 120.400 0.028 0.000 2.407 91 D HA -0.094 4.546 4.640 0.000 0.000 0.234 91 D C 1.288 177.598 176.300 0.017 0.000 1.029 91 D CA 0.807 54.818 54.000 0.019 0.000 0.937 91 D CB -0.052 40.757 40.800 0.014 0.000 0.882 91 D HN 0.745 nan 8.370 nan 0.000 0.531 92 L N -0.664 120.578 121.223 0.031 0.000 2.349 92 L HA 0.082 4.422 4.340 0.000 0.000 0.200 92 L C 1.415 178.278 176.870 -0.011 0.000 1.064 92 L CA -0.315 54.542 54.840 0.029 0.000 0.821 92 L CB -0.251 41.850 42.059 0.069 0.000 1.027 92 L HN -0.145 nan 8.230 nan 0.000 0.476 93 K N 1.082 121.487 120.400 0.007 0.000 2.504 93 K HA -0.005 4.315 4.320 0.000 0.000 0.278 93 K C 0.959 177.528 176.600 -0.052 0.000 1.025 93 K CA 1.045 57.327 56.287 -0.008 0.000 1.093 93 K CB 0.135 32.657 32.500 0.036 0.000 0.873 93 K HN 0.377 nan 8.250 nan 0.000 0.483 94 G N 3.120 111.859 108.800 -0.103 0.000 2.225 94 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 94 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 94 G C -0.068 174.680 174.900 -0.253 0.000 0.988 94 G CA 0.567 45.583 45.100 -0.140 0.000 0.625 94 G HN 0.610 nan 8.290 nan 0.000 0.527 95 K N -1.076 119.161 120.400 -0.271 0.000 2.380 95 K HA 0.710 5.030 4.320 0.000 0.000 0.243 95 K C -0.978 175.291 176.600 -0.551 0.000 1.071 95 K CA -0.919 55.173 56.287 -0.324 0.000 0.942 95 K CB 1.060 33.507 32.500 -0.087 0.000 1.324 95 K HN 0.100 nan 8.250 nan 0.000 0.517 96 Y N -0.070 120.256 120.300 0.044 0.000 2.376 96 Y HA 0.328 4.878 4.550 0.000 0.000 0.340 96 Y C -0.487 175.469 175.900 0.094 0.000 0.965 96 Y CA -1.110 57.030 58.100 0.066 0.000 1.078 96 Y CB 1.707 40.186 38.460 0.032 0.000 1.193 96 Y HN 0.034 nan 8.280 nan 0.000 0.452 97 V N 3.418 123.502 119.914 0.283 0.000 2.347 97 V HA 0.335 4.455 4.120 0.000 0.000 0.280 97 V C -0.563 175.755 176.094 0.374 0.000 1.021 97 V CA -0.991 61.497 62.300 0.314 0.000 0.847 97 V CB 1.093 33.120 31.823 0.340 0.000 0.990 97 V HN 0.639 nan 8.190 nan 0.000 0.444 98 Q N 4.370 124.375 119.800 0.341 0.000 2.294 98 Q HA 0.618 4.958 4.340 0.000 0.000 0.257 98 Q C -0.738 175.512 176.000 0.417 0.000 0.955 98 Q CA 0.344 56.332 55.803 0.309 0.000 0.936 98 Q CB 1.330 30.187 28.738 0.198 0.000 1.188 98 Q HN 0.688 nan 8.270 nan 0.000 0.420 99 I N 4.458 125.151 120.570 0.206 0.000 2.465 99 I HA 0.364 4.535 4.170 0.000 0.000 0.291 99 I C -2.260 173.714 176.117 -0.239 0.000 1.014 99 I CA -2.788 58.382 61.300 -0.216 0.000 1.093 99 I CB 2.270 40.039 38.000 -0.386 0.000 1.267 99 I HN 0.347 nan 8.210 nan 0.000 0.431 100 P HA -0.039 nan 4.420 nan 0.000 0.256 100 P C 0.738 177.954 177.300 -0.140 0.000 1.173 100 P CA 0.500 63.476 63.100 -0.207 0.000 0.768 100 P CB 0.376 31.926 31.700 -0.251 0.000 0.758 101 T N 1.379 115.926 114.554 -0.012 0.000 2.680 101 T HA -0.244 4.106 4.350 0.000 0.000 0.268 101 T C 1.629 176.329 174.700 -0.000 0.000 1.033 101 T CA 2.388 64.502 62.100 0.023 0.000 1.152 101 T CB -1.116 67.777 68.868 0.041 0.000 0.859 101 T HN 0.569 nan 8.240 nan 0.000 0.452 102 T N -1.397 113.156 114.554 -0.003 0.000 3.139 102 T HA -0.019 4.331 4.350 0.000 0.000 0.267 102 T C 1.512 176.200 174.700 -0.020 0.000 1.164 102 T CA 0.740 62.845 62.100 0.007 0.000 1.075 102 T CB -0.886 68.006 68.868 0.040 0.000 0.904 102 T HN 0.545 nan 8.240 nan 0.000 0.540 103 C N 0.061 119.305 119.300 -0.093 0.000 3.785 103 C HA 0.701 5.161 4.460 0.000 0.000 0.312 103 C C 2.598 177.492 174.990 -0.160 0.000 1.566 103 C CA -0.592 58.340 59.018 -0.144 0.000 1.837 103 C CB -0.646 26.909 27.740 -0.308 0.000 2.826 103 C HN 0.651 nan 8.230 nan 0.000 0.667 104 A N 2.617 125.385 122.820 -0.086 0.000 2.285 104 A HA -0.195 4.125 4.320 0.000 0.000 0.214 104 A C 1.587 179.166 177.584 -0.008 0.000 1.188 104 A CA 1.916 53.957 52.037 0.007 0.000 0.707 104 A CB -0.766 18.386 19.000 0.253 0.000 0.771 104 A HN 0.860 nan 8.150 nan 0.000 0.488 105 N N -1.446 117.238 118.700 -0.027 0.000 2.422 105 N HA 0.025 4.765 4.740 0.000 0.000 0.181 105 N C 0.146 175.644 175.510 -0.020 0.000 1.080 105 N CA 0.848 53.896 53.050 -0.004 0.000 0.893 105 N CB 0.203 38.695 38.487 0.008 0.000 0.973 105 N HN 0.180 nan 8.380 nan 0.000 0.456 106 D N -0.871 119.494 120.400 -0.058 0.000 2.846 106 D HA 0.251 4.891 4.640 0.000 0.000 0.279 106 D C -2.158 174.094 176.300 -0.080 0.000 1.222 106 D CA -1.882 52.109 54.000 -0.016 0.000 0.769 106 D CB 0.896 41.723 40.800 0.046 0.000 1.299 106 D HN -0.099 nan 8.370 nan 0.000 0.537 107 P HA -0.118 nan 4.420 nan 0.000 0.216 107 P C 1.710 178.922 177.300 -0.147 0.000 1.150 107 P CA 0.556 63.435 63.100 -0.367 0.000 0.837 107 P CB 0.568 31.768 31.700 -0.833 0.000 0.786 108 V N 0.119 119.962 119.914 -0.118 0.000 2.255 108 V HA -0.202 3.918 4.120 0.000 0.000 0.247 108 V C 2.602 178.695 176.094 -0.001 0.000 1.051 108 V CA 2.602 64.835 62.300 -0.112 0.000 1.018 108 V CB -1.947 29.722 31.823 -0.256 0.000 0.641 108 V HN 0.180 nan 8.190 nan 0.000 0.445 109 G N -1.367 107.549 108.800 0.193 0.000 2.422 109 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 109 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 109 G C 1.520 176.463 174.900 0.071 0.000 1.140 109 G CA 0.772 46.044 45.100 0.287 0.000 0.775 109 G HN 0.459 nan 8.290 nan 0.000 0.545 110 F N 2.750 122.614 119.950 -0.144 0.000 2.051 110 F HA -0.163 4.364 4.527 0.000 0.000 0.296 110 F C 3.112 178.690 175.800 -0.370 0.000 1.122 110 F CA 2.486 60.296 58.000 -0.315 0.000 1.201 110 F CB -0.694 38.031 39.000 -0.458 0.000 0.978 110 F HN 0.214 nan 8.300 nan 0.000 0.472 111 T N -0.699 113.758 114.554 -0.161 0.000 2.759 111 T HA -0.235 4.115 4.350 0.000 0.000 0.269 111 T C 2.156 176.826 174.700 -0.052 0.000 1.042 111 T CA 1.805 63.860 62.100 -0.075 0.000 1.140 111 T CB -1.071 67.919 68.868 0.204 0.000 0.864 111 T HN 0.402 nan 8.240 nan 0.000 0.455 112 L N -0.062 121.136 121.223 -0.041 0.000 2.056 112 L HA 0.020 4.360 4.340 0.000 0.000 0.207 112 L C 3.354 180.195 176.870 -0.049 0.000 1.078 112 L CA 1.497 56.339 54.840 0.002 0.000 0.749 112 L CB -0.382 41.703 42.059 0.044 0.000 0.901 112 L HN 0.199 nan 8.230 nan 0.000 0.433 113 R N -0.693 119.719 120.500 -0.147 0.000 2.093 113 R HA 0.007 4.347 4.340 0.000 0.000 0.224 113 R C 0.751 176.911 176.300 -0.233 0.000 1.101 113 R CA 0.398 56.393 56.100 -0.175 0.000 0.979 113 R CB 0.068 30.244 30.300 -0.206 0.000 0.877 113 R HN 0.403 nan 8.270 nan 0.000 0.441 114 N N -0.232 118.199 118.700 -0.447 0.000 2.447 114 N HA 0.180 4.920 4.740 0.000 0.000 0.271 114 N C -0.700 174.839 175.510 0.047 0.000 1.226 114 N CA 0.196 53.032 53.050 -0.356 0.000 0.980 114 N CB 1.675 39.554 38.487 -1.013 0.000 1.206 114 N HN -0.153 nan 8.380 nan 0.000 0.558 115 T N 0.302 114.993 114.554 0.229 0.000 2.881 115 T HA 0.289 4.639 4.350 0.000 0.000 0.290 115 T C -0.299 174.593 174.700 0.321 0.000 1.000 115 T CA -0.531 61.729 62.100 0.267 0.000 0.978 115 T CB 1.643 70.594 68.868 0.138 0.000 0.997 115 T HN 0.068 nan 8.240 nan 0.000 0.443 116 V N 2.470 122.475 119.914 0.150 0.000 2.530 116 V HA 0.215 4.335 4.120 0.000 0.000 0.282 116 V C 1.024 177.123 176.094 0.007 0.000 1.048 116 V CA -0.914 61.359 62.300 -0.045 0.000 0.997 116 V CB 0.939 32.607 31.823 -0.257 0.000 0.987 116 V HN 1.113 nan 8.190 nan 0.000 0.477 117 C N 5.636 124.946 119.300 0.018 0.000 2.629 117 C HA 0.214 4.674 4.460 0.000 0.000 0.410 117 C C 2.153 177.140 174.990 -0.005 0.000 1.339 117 C CA 0.353 59.387 59.018 0.025 0.000 1.810 117 C CB -0.078 27.688 27.740 0.043 0.000 2.549 117 C HN 1.114 nan 8.230 nan 0.000 0.589 118 T N 2.986 117.541 114.554 0.001 0.000 2.915 118 T HA -0.111 4.239 4.350 0.000 0.000 0.269 118 T C 1.464 176.161 174.700 -0.006 0.000 1.071 118 T CA 1.741 63.837 62.100 -0.007 0.000 1.132 118 T CB -0.297 68.571 68.868 -0.000 0.000 0.878 118 T HN 0.613 nan 8.240 nan 0.000 0.479 119 V N 1.657 121.573 119.914 0.002 0.000 2.300 119 V HA -0.067 4.053 4.120 0.000 0.000 0.241 119 V C 3.156 179.250 176.094 0.000 0.000 1.034 119 V CA 1.457 63.759 62.300 0.003 0.000 1.021 119 V CB -0.581 31.248 31.823 0.009 0.000 0.662 119 V HN 0.873 nan 8.190 nan 0.000 0.458 120 C N -0.303 118.999 119.300 0.004 0.000 2.780 120 C HA 0.604 5.064 4.460 0.000 0.000 0.267 120 C C 2.037 177.018 174.990 -0.014 0.000 1.266 120 C CA -0.072 58.947 59.018 0.002 0.000 1.709 120 C CB -0.287 27.464 27.740 0.018 0.000 1.975 120 C HN 0.926 nan 8.230 nan 0.000 0.582 121 G N 0.961 109.742 108.800 -0.031 0.000 2.179 121 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 121 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 121 G C -0.101 174.726 174.900 -0.122 0.000 0.977 121 G CA 0.678 45.733 45.100 -0.075 0.000 0.641 121 G HN 0.619 nan 8.290 nan 0.000 0.533 122 M N -0.732 118.835 119.600 -0.056 0.000 2.478 122 M HA 0.484 4.964 4.480 0.000 0.000 0.327 122 M C 0.195 176.530 176.300 0.059 0.000 1.187 122 M CA -0.903 54.377 55.300 -0.033 0.000 1.022 122 M CB 0.926 33.567 32.600 0.067 0.000 1.629 122 M HN 0.175 nan 8.290 nan 0.000 0.461 123 W N 2.278 123.681 121.300 0.172 0.000 2.443 123 W HA -0.001 4.659 4.660 0.000 0.000 0.335 123 W C 0.446 177.109 176.519 0.240 0.000 1.382 123 W CA -0.152 57.324 57.345 0.218 0.000 1.305 123 W CB -0.113 29.545 29.460 0.330 0.000 1.283 123 W HN 0.413 nan 8.180 nan 0.000 0.567 124 K N 2.485 123.148 120.400 0.439 0.000 2.484 124 K HA 0.190 4.510 4.320 0.000 0.000 0.280 124 K C 0.990 177.779 176.600 0.314 0.000 1.013 124 K CA 1.429 57.886 56.287 0.282 0.000 1.029 124 K CB 0.199 32.816 32.500 0.194 0.000 0.902 124 K HN 0.679 nan 8.250 nan 0.000 0.481 125 G N 3.137 112.038 108.800 0.168 0.000 2.143 125 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 125 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 125 G C -0.420 174.346 174.900 -0.225 0.000 0.991 125 G CA 0.397 45.479 45.100 -0.030 0.000 0.689 125 G HN 0.582 nan 8.290 nan 0.000 0.522 126 Y N -1.316 119.104 120.300 0.201 0.000 2.813 126 Y HA 0.458 5.008 4.550 0.000 0.000 0.269 126 Y C 1.205 177.241 175.900 0.226 0.000 0.963 126 Y CA -0.199 58.035 58.100 0.222 0.000 1.147 126 Y CB 0.900 39.549 38.460 0.316 0.000 1.174 126 Y HN 1.014 nan 8.280 nan 0.000 0.606 127 G N -0.809 108.144 108.800 0.254 0.000 2.284 127 G HA2 -0.258 3.702 3.960 0.000 0.000 0.201 127 G HA3 -0.258 3.702 3.960 0.000 0.000 0.201 127 G C 0.233 175.221 174.900 0.146 0.000 0.998 127 G CA -0.379 44.838 45.100 0.194 0.000 0.651 127 G HN 0.535 nan 8.290 nan 0.000 0.489 128 C N 1.613 121.009 119.300 0.159 0.000 2.652 128 C HA 0.671 5.131 4.460 0.000 0.000 0.412 128 C C 1.774 176.808 174.990 0.074 0.000 1.294 128 C CA 1.303 60.388 59.018 0.112 0.000 2.127 128 C CB -0.056 27.759 27.740 0.125 0.000 2.691 128 C HN 2.000 nan 8.230 nan 0.000 0.615 129 S N 0.000 115.734 115.700 0.056 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 0.040 0.000 1.107 129 S CB 0.000 63.221 63.200 0.035 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517