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 2g9t_1_R 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 0.000 177.602 177.584 0.030 0.000 1.274 9 A CA 0.000 52.065 52.037 0.047 0.000 0.836 9 A CB 0.000 19.040 19.000 0.066 0.000 0.831 10 N N 1.349 120.060 118.700 0.019 0.000 2.120 10 N HA -0.093 4.647 4.740 0.000 0.000 0.188 10 N C 1.749 177.244 175.510 -0.026 0.000 1.024 10 N CA 1.865 54.909 53.050 -0.011 0.000 0.852 10 N CB -0.289 38.191 38.487 -0.011 0.000 1.003 10 N HN 0.464 nan 8.380 nan 0.000 0.424 11 S N 0.061 115.762 115.700 0.002 0.000 2.382 11 S HA -0.076 4.394 4.470 0.000 0.000 0.228 11 S C 1.989 176.603 174.600 0.024 0.000 1.027 11 S CA 1.245 59.454 58.200 0.016 0.000 0.991 11 S CB -0.353 62.867 63.200 0.034 0.000 0.823 11 S HN 0.425 nan 8.310 nan 0.000 0.469 12 T N 2.086 116.653 114.554 0.022 0.000 2.708 12 T HA -0.072 4.278 4.350 0.000 0.000 0.266 12 T C 1.967 176.673 174.700 0.010 0.000 1.037 12 T CA 1.487 63.608 62.100 0.035 0.000 1.146 12 T CB -0.411 68.477 68.868 0.034 0.000 0.865 12 T HN 0.242 nan 8.240 nan 0.000 0.435 13 V N 1.529 121.387 119.914 -0.093 0.000 2.358 13 V HA -0.078 4.043 4.120 0.000 0.000 0.246 13 V C 2.508 178.535 176.094 -0.112 0.000 1.047 13 V CA 1.356 63.510 62.300 -0.244 0.000 1.035 13 V CB -0.835 30.677 31.823 -0.518 0.000 0.658 13 V HN 0.407 nan 8.190 nan 0.000 0.452 14 L N 0.271 121.421 121.223 -0.121 0.000 2.046 14 L HA -0.169 4.171 4.340 0.000 0.000 0.208 14 L C 2.762 179.578 176.870 -0.091 0.000 1.077 14 L CA 1.871 56.624 54.840 -0.146 0.000 0.747 14 L CB -0.668 41.307 42.059 -0.141 0.000 0.896 14 L HN 0.420 nan 8.230 nan 0.000 0.432 15 S N -0.204 115.509 115.700 0.022 0.000 2.368 15 S HA -0.223 4.247 4.470 0.000 0.000 0.225 15 S C 1.996 176.719 174.600 0.205 0.000 1.030 15 S CA 1.121 59.404 58.200 0.140 0.000 0.999 15 S CB -0.348 62.991 63.200 0.231 0.000 0.844 15 S HN 0.405 nan 8.310 nan 0.000 0.459 16 F N 1.868 121.845 119.950 0.046 0.000 2.102 16 F HA -0.095 4.432 4.527 0.000 0.000 0.298 16 F C 2.393 178.206 175.800 0.020 0.000 1.105 16 F CA 1.498 59.532 58.000 0.055 0.000 1.239 16 F CB -0.965 38.033 39.000 -0.003 0.000 0.991 16 F HN 0.330 nan 8.300 nan 0.000 0.474 17 C N 0.482 119.650 119.300 -0.220 0.000 2.457 17 C HA 0.077 4.537 4.460 0.000 0.000 0.278 17 C C 3.152 177.941 174.990 -0.334 0.000 1.309 17 C CA 0.809 59.631 59.018 -0.326 0.000 1.735 17 C CB -1.797 25.815 27.740 -0.213 0.000 1.992 17 C HN 0.628 nan 8.230 nan 0.000 0.493 18 A N 0.067 122.673 122.820 -0.357 0.000 1.940 18 A HA -0.124 4.196 4.320 0.000 0.000 0.219 18 A C 1.609 178.832 177.584 -0.602 0.000 1.176 18 A CA 1.557 53.281 52.037 -0.523 0.000 0.631 18 A CB -0.688 17.883 19.000 -0.715 0.000 0.814 18 A HN 0.625 nan 8.150 nan 0.000 0.446 19 F N -0.464 119.400 119.950 -0.142 0.000 2.727 19 F HA 0.456 4.983 4.527 0.000 0.000 0.302 19 F C 1.355 177.060 175.800 -0.158 0.000 1.097 19 F CA -0.060 57.871 58.000 -0.117 0.000 1.330 19 F CB 0.081 39.031 39.000 -0.083 0.000 1.084 19 F HN 0.192 nan 8.300 nan 0.000 0.578 20 A N 0.524 123.258 122.820 -0.143 0.000 2.351 20 A HA 0.364 4.684 4.320 0.000 0.000 0.257 20 A C 1.510 179.042 177.584 -0.086 0.000 1.087 20 A CA 0.012 51.943 52.037 -0.177 0.000 0.798 20 A CB 0.465 19.256 19.000 -0.349 0.000 1.033 20 A HN 0.245 nan 8.150 nan 0.000 0.488 21 V N -1.515 118.369 119.914 -0.050 0.000 2.759 21 V HA 0.035 4.155 4.120 0.000 0.000 0.256 21 V C 0.414 176.495 176.094 -0.022 0.000 1.080 21 V CA 2.005 64.292 62.300 -0.022 0.000 1.101 21 V CB -0.509 31.310 31.823 -0.007 0.000 0.698 21 V HN 0.738 nan 8.190 nan 0.000 0.477 22 D N -0.123 120.257 120.400 -0.033 0.000 2.375 22 D HA 0.373 5.013 4.640 0.000 0.000 0.259 22 D C -2.109 174.171 176.300 -0.032 0.000 1.235 22 D CA -1.996 51.998 54.000 -0.010 0.000 0.924 22 D CB 1.944 42.748 40.800 0.006 0.000 1.143 22 D HN 0.058 nan 8.370 nan 0.000 0.529 23 P HA -0.128 nan 4.420 nan 0.000 0.216 23 P C 1.147 178.399 177.300 -0.080 0.000 1.153 23 P CA 1.473 64.503 63.100 -0.116 0.000 0.858 23 P CB 0.381 31.988 31.700 -0.156 0.000 0.789 24 A N -0.363 122.440 122.820 -0.028 0.000 1.930 24 A HA -0.216 4.104 4.320 0.000 0.000 0.217 24 A C 2.270 179.893 177.584 0.065 0.000 1.175 24 A CA 1.718 53.764 52.037 0.015 0.000 0.627 24 A CB -1.108 17.929 19.000 0.060 0.000 0.815 24 A HN 0.119 nan 8.150 nan 0.000 0.443 25 K N -0.354 120.075 120.400 0.048 0.000 2.097 25 K HA -0.031 4.289 4.320 0.000 0.000 0.205 25 K C 2.132 178.788 176.600 0.093 0.000 1.050 25 K CA 1.035 57.356 56.287 0.056 0.000 0.938 25 K CB -0.281 32.244 32.500 0.041 0.000 0.718 25 K HN 0.369 nan 8.250 nan 0.000 0.442 26 A N 0.380 123.251 122.820 0.086 0.000 1.902 26 A HA -0.197 4.123 4.320 0.000 0.000 0.217 26 A C 2.022 179.811 177.584 0.341 0.000 1.181 26 A CA 1.285 53.434 52.037 0.187 0.000 0.623 26 A CB -0.816 18.114 19.000 -0.116 0.000 0.818 26 A HN 0.536 nan 8.150 nan 0.000 0.443 27 Y N 0.774 121.127 120.300 0.087 0.000 2.200 27 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 27 Y C 2.313 178.309 175.900 0.160 0.000 1.137 27 Y CA 1.953 60.118 58.100 0.108 0.000 1.163 27 Y CB -0.374 38.071 38.460 -0.025 0.000 0.988 27 Y HN 0.389 nan 8.280 nan 0.000 0.518 28 K N -0.052 120.368 120.400 0.033 0.000 2.026 28 K HA -0.201 4.119 4.320 0.000 0.000 0.208 28 K C 1.633 178.211 176.600 -0.037 0.000 1.048 28 K CA 2.127 58.374 56.287 -0.067 0.000 0.929 28 K CB -0.288 32.206 32.500 -0.010 0.000 0.713 28 K HN 0.198 nan 8.250 nan 0.000 0.439 29 D N -0.313 120.122 120.400 0.059 0.000 2.117 29 D HA -0.180 4.460 4.640 0.000 0.000 0.197 29 D C 1.686 178.015 176.300 0.048 0.000 0.987 29 D CA 1.041 55.078 54.000 0.061 0.000 0.829 29 D CB -0.396 40.480 40.800 0.128 0.000 0.961 29 D HN 0.351 nan 8.370 nan 0.000 0.460 30 Y N 1.283 121.578 120.300 -0.010 0.000 2.128 30 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 30 Y C 2.026 177.848 175.900 -0.130 0.000 1.154 30 Y CA 1.431 59.494 58.100 -0.061 0.000 1.149 30 Y CB -0.394 38.091 38.460 0.042 0.000 0.976 30 Y HN -0.067 nan 8.280 nan 0.000 0.505 31 L N -0.149 120.920 121.223 -0.257 0.000 2.093 31 L HA -0.136 4.204 4.340 0.000 0.000 0.208 31 L C 2.756 179.463 176.870 -0.272 0.000 1.085 31 L CA 1.005 55.624 54.840 -0.369 0.000 0.755 31 L CB -0.886 40.953 42.059 -0.366 0.000 0.904 31 L HN 0.350 nan 8.230 nan 0.000 0.435 32 A N -1.033 121.676 122.820 -0.186 0.000 2.067 32 A HA -0.110 4.210 4.320 0.000 0.000 0.219 32 A C 2.207 179.706 177.584 -0.142 0.000 1.158 32 A CA 1.445 53.402 52.037 -0.134 0.000 0.661 32 A CB -0.325 18.624 19.000 -0.085 0.000 0.801 32 A HN 0.349 nan 8.150 nan 0.000 0.452 33 S N -1.165 114.422 115.700 -0.188 0.000 2.671 33 S HA 0.376 4.846 4.470 0.000 0.000 0.220 33 S C 1.292 175.755 174.600 -0.229 0.000 0.951 33 S CA 0.619 58.710 58.200 -0.182 0.000 0.932 33 S CB -0.101 62.991 63.200 -0.179 0.000 0.777 33 S HN 1.514 nan 8.310 nan 0.000 0.508 34 G N 1.329 109.977 108.800 -0.253 0.000 2.143 34 G HA2 -0.185 3.775 3.960 0.000 0.000 0.249 34 G HA3 -0.185 3.775 3.960 0.000 0.000 0.249 34 G C 0.323 175.023 174.900 -0.334 0.000 0.981 34 G CA -0.297 44.662 45.100 -0.234 0.000 0.665 34 G HN 0.796 nan 8.290 nan 0.000 0.528 35 G N -0.641 107.780 108.800 -0.632 0.000 2.483 35 G HA2 0.474 4.434 3.960 0.000 0.000 0.248 35 G HA3 0.474 4.434 3.960 0.000 0.000 0.248 35 G C 0.230 174.861 174.900 -0.449 0.000 1.248 35 G CA 0.488 45.007 45.100 -0.969 0.000 0.838 35 G HN 0.705 nan 8.290 nan 0.000 0.566 36 Q N 1.892 121.653 119.800 -0.066 0.000 2.304 36 Q HA 0.214 4.554 4.340 0.000 0.000 0.260 36 Q C -2.123 174.045 176.000 0.281 0.000 0.965 36 Q CA -1.340 54.521 55.803 0.096 0.000 0.898 36 Q CB 0.794 29.596 28.738 0.106 0.000 1.196 36 Q HN 0.216 nan 8.270 nan 0.000 0.402 37 P HA -0.016 nan 4.420 nan 0.000 0.269 37 P C -0.662 176.774 177.300 0.227 0.000 1.217 37 P CA 0.125 63.391 63.100 0.277 0.000 0.783 37 P CB 0.451 32.245 31.700 0.155 0.000 0.898 38 I N 0.885 121.576 120.570 0.202 0.000 2.648 38 I HA 0.063 4.233 4.170 0.000 0.000 0.284 38 I C 1.421 177.550 176.117 0.021 0.000 1.153 38 I CA 0.663 61.984 61.300 0.034 0.000 1.426 38 I CB 0.249 38.168 38.000 -0.136 0.000 1.381 38 I HN 0.461 nan 8.210 nan 0.000 0.571 39 T N 1.287 115.852 114.554 0.019 0.000 2.819 39 T HA 0.389 4.739 4.350 0.000 0.000 0.271 39 T C 0.414 175.127 174.700 0.023 0.000 0.986 39 T CA -0.742 61.376 62.100 0.030 0.000 0.989 39 T CB 1.019 69.914 68.868 0.045 0.000 1.396 39 T HN 0.593 nan 8.240 nan 0.000 0.597 40 N N -0.926 117.802 118.700 0.048 0.000 2.754 40 N HA -0.137 4.603 4.740 0.000 0.000 0.248 40 N C -0.705 174.845 175.510 0.065 0.000 1.093 40 N CA 0.313 53.395 53.050 0.053 0.000 0.699 40 N CB -2.304 36.203 38.487 0.034 0.000 1.016 40 N HN 0.731 nan 8.380 nan 0.000 0.552 41 C N 0.693 120.056 119.300 0.105 0.000 2.452 41 C HA 0.528 4.988 4.460 0.000 0.000 0.379 41 C C 1.527 176.675 174.990 0.263 0.000 1.275 41 C CA -1.125 57.987 59.018 0.158 0.000 2.056 41 C CB 0.572 28.375 27.740 0.104 0.000 2.506 41 C HN 0.267 nan 8.230 nan 0.000 0.560 42 V N 2.472 122.517 119.914 0.218 0.000 2.732 42 V HA 0.528 4.648 4.120 0.000 0.000 0.297 42 V C -0.257 175.914 176.094 0.129 0.000 1.060 42 V CA -0.307 62.083 62.300 0.151 0.000 1.038 42 V CB 0.580 32.464 31.823 0.102 0.000 1.003 42 V HN 0.862 nan 8.190 nan 0.000 0.481 43 K N 4.503 124.887 120.400 -0.027 0.000 2.267 43 K HA 0.698 5.018 4.320 0.000 0.000 0.246 43 K C -1.002 175.536 176.600 -0.103 0.000 0.954 43 K CA -1.010 55.142 56.287 -0.224 0.000 0.824 43 K CB 1.993 34.273 32.500 -0.368 0.000 1.167 43 K HN 0.654 nan 8.250 nan 0.000 0.431 44 M N 2.221 121.749 119.600 -0.120 0.000 2.404 44 M HA 0.326 4.806 4.480 0.000 0.000 0.338 44 M C -0.574 175.658 176.300 -0.114 0.000 1.150 44 M CA -1.207 54.047 55.300 -0.078 0.000 1.016 44 M CB 0.514 33.073 32.600 -0.068 0.000 1.672 44 M HN 0.395 nan 8.290 nan 0.000 0.448 45 L N 4.439 125.611 121.223 -0.086 0.000 2.260 45 L HA 0.563 4.903 4.340 0.000 0.000 0.289 45 L C -0.513 176.293 176.870 -0.107 0.000 1.057 45 L CA 0.041 54.840 54.840 -0.069 0.000 0.811 45 L CB 0.157 42.193 42.059 -0.039 0.000 1.184 45 L HN 1.014 nan 8.230 nan 0.000 0.429 46 C N 1.003 120.217 119.300 -0.145 0.000 3.285 46 C HA 0.645 5.105 4.460 0.000 0.000 0.320 46 C C 1.611 176.539 174.990 -0.103 0.000 1.411 46 C CA 0.047 58.953 59.018 -0.187 0.000 1.429 46 C CB 1.235 28.788 27.740 -0.312 0.000 1.812 46 C HN 0.852 nan 8.230 nan 0.000 0.454 47 T N -2.913 111.596 114.554 -0.076 0.000 3.085 47 T HA 0.060 4.410 4.350 0.000 0.000 0.263 47 T C 0.733 175.502 174.700 0.116 0.000 1.127 47 T CA 1.474 63.590 62.100 0.027 0.000 1.103 47 T CB -0.737 68.132 68.868 0.001 0.000 0.921 47 T HN 1.011 nan 8.240 nan 0.000 0.510 48 H N 1.054 120.107 119.070 -0.029 0.000 2.839 48 H HA -0.124 4.432 4.556 0.000 0.000 0.298 48 H C 0.498 175.821 175.328 -0.010 0.000 1.224 48 H CA 1.207 57.244 56.048 -0.018 0.000 1.144 48 H CB -2.194 27.558 29.762 -0.017 0.000 1.372 48 H HN 0.748 nan 8.280 nan 0.000 0.408 49 T N -2.795 111.781 114.554 0.037 0.000 3.182 49 T HA 0.408 4.758 4.350 0.000 0.000 0.277 49 T C 1.239 175.944 174.700 0.007 0.000 1.013 49 T CA 0.169 62.286 62.100 0.029 0.000 0.900 49 T CB 0.916 69.793 68.868 0.014 0.000 1.098 49 T HN 0.497 nan 8.240 nan 0.000 0.543 50 G N 1.455 110.250 108.800 -0.008 0.000 2.653 50 G HA2 0.347 4.307 3.960 0.000 0.000 0.265 50 G HA3 0.347 4.307 3.960 0.000 0.000 0.265 50 G C 1.196 176.102 174.900 0.009 0.000 1.237 50 G CA 0.147 45.238 45.100 -0.015 0.000 0.946 50 G HN 0.355 nan 8.290 nan 0.000 0.522 51 T N -3.513 111.046 114.554 0.007 0.000 3.035 51 T HA 0.211 4.561 4.350 0.000 0.000 0.268 51 T C 1.983 176.701 174.700 0.031 0.000 1.109 51 T CA 1.215 63.324 62.100 0.016 0.000 1.119 51 T CB -0.231 68.642 68.868 0.008 0.000 0.900 51 T HN 2.163 nan 8.240 nan 0.000 0.503 52 G N 0.992 109.816 108.800 0.040 0.000 2.162 52 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 52 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 52 G C -0.063 174.874 174.900 0.062 0.000 0.976 52 G CA 0.186 45.328 45.100 0.070 0.000 0.655 52 G HN 0.704 nan 8.290 nan 0.000 0.533 53 Q N -0.387 119.427 119.800 0.022 0.000 2.421 53 Q HA 0.539 4.879 4.340 0.000 0.000 0.255 53 Q C 1.818 177.782 176.000 -0.060 0.000 1.013 53 Q CA 0.134 55.919 55.803 -0.030 0.000 0.895 53 Q CB 0.903 29.618 28.738 -0.038 0.000 1.271 53 Q HN 0.528 nan 8.270 nan 0.000 0.460 54 A N 3.425 126.097 122.820 -0.247 0.000 1.865 54 A HA -0.110 4.210 4.320 0.000 0.000 0.217 54 A C 0.914 178.422 177.584 -0.127 0.000 1.191 54 A CA 1.278 53.053 52.037 -0.436 0.000 0.623 54 A CB 0.003 18.144 19.000 -1.432 0.000 0.826 54 A HN 0.685 nan 8.150 nan 0.000 0.444 55 I N 0.250 120.740 120.570 -0.133 0.000 2.468 55 I HA 0.364 4.534 4.170 0.000 0.000 0.285 55 I C -0.435 175.693 176.117 0.018 0.000 1.039 55 I CA -0.347 60.950 61.300 -0.005 0.000 1.074 55 I CB 2.270 40.251 38.000 -0.031 0.000 1.228 55 I HN 0.313 nan 8.210 nan 0.000 0.436 56 T N 1.201 115.808 114.554 0.089 0.000 2.864 56 T HA 0.372 4.722 4.350 0.000 0.000 0.289 56 T C 0.779 175.584 174.700 0.175 0.000 1.082 56 T CA -0.641 61.517 62.100 0.097 0.000 1.009 56 T CB 1.909 70.828 68.868 0.085 0.000 1.234 56 T HN 0.294 nan 8.240 nan 0.000 0.526 57 V N -1.704 118.298 119.914 0.145 0.000 3.306 57 V HA 0.286 4.406 4.120 0.000 0.000 0.264 57 V C 0.816 177.082 176.094 0.288 0.000 1.149 57 V CA 1.000 63.413 62.300 0.189 0.000 1.143 57 V CB -1.566 30.315 31.823 0.098 0.000 0.767 57 V HN 1.228 nan 8.190 nan 0.000 0.476 58 T N -3.631 111.013 114.554 0.149 0.000 2.883 58 T HA 0.630 4.980 4.350 0.000 0.000 0.296 58 T C -3.367 171.163 174.700 -0.282 0.000 1.117 58 T CA -2.232 59.766 62.100 -0.171 0.000 1.006 58 T CB 1.798 70.578 68.868 -0.147 0.000 1.191 58 T HN 0.016 nan 8.240 nan 0.000 0.508 59 P HA 0.260 nan 4.420 nan 0.000 0.264 59 P C -0.022 177.179 177.300 -0.165 0.000 1.193 59 P CA 0.103 62.997 63.100 -0.344 0.000 0.763 59 P CB 0.291 31.744 31.700 -0.411 0.000 0.810 60 E N 1.227 121.384 120.200 -0.073 0.000 3.029 60 E HA 0.198 4.548 4.350 0.000 0.000 0.196 60 E C 0.004 176.583 176.600 -0.035 0.000 0.973 60 E CA -0.412 55.958 56.400 -0.049 0.000 1.242 60 E CB 0.648 30.345 29.700 -0.005 0.000 1.056 60 E HN 0.408 nan 8.360 nan 0.000 0.469 61 A N 2.108 124.875 122.820 -0.089 0.000 2.540 61 A HA 0.168 4.488 4.320 0.000 0.000 0.239 61 A C 0.692 178.288 177.584 0.020 0.000 1.061 61 A CA -0.092 51.916 52.037 -0.048 0.000 0.758 61 A CB -0.030 18.847 19.000 -0.206 0.000 0.991 61 A HN 0.291 nan 8.150 nan 0.000 0.502 62 N N 1.696 120.469 118.700 0.122 0.000 2.593 62 N HA 0.316 5.056 4.740 0.000 0.000 0.304 62 N C 0.685 176.331 175.510 0.227 0.000 1.296 62 N CA -0.643 52.490 53.050 0.138 0.000 0.950 62 N CB -0.002 38.544 38.487 0.098 0.000 1.127 62 N HN 0.380 nan 8.380 nan 0.000 0.587 63 M N -0.640 119.037 119.600 0.128 0.000 2.460 63 M HA 0.004 4.484 4.480 0.000 0.000 0.263 63 M C -0.313 175.994 176.300 0.012 0.000 1.071 63 M CA 1.086 56.411 55.300 0.042 0.000 1.096 63 M CB -0.956 31.652 32.600 0.014 0.000 1.408 63 M HN 0.505 nan 8.290 nan 0.000 0.463 64 D N 0.324 120.764 120.400 0.066 0.000 2.501 64 D HA 0.222 4.862 4.640 0.000 0.000 0.226 64 D C 0.198 176.541 176.300 0.071 0.000 1.198 64 D CA 0.167 54.199 54.000 0.053 0.000 0.830 64 D CB 0.589 41.429 40.800 0.068 0.000 1.014 64 D HN 0.388 nan 8.370 nan 0.000 0.496 65 Q N -0.288 119.581 119.800 0.116 0.000 2.605 65 Q HA 0.486 4.826 4.340 0.000 0.000 0.296 65 Q C -0.587 175.518 176.000 0.176 0.000 1.056 65 Q CA -0.909 54.966 55.803 0.120 0.000 0.778 65 Q CB 2.337 31.157 28.738 0.137 0.000 1.497 65 Q HN -0.194 nan 8.270 nan 0.000 0.443 66 E N 0.394 120.666 120.200 0.120 0.000 2.288 66 E HA 0.453 4.803 4.350 0.000 0.000 0.268 66 E C -1.309 175.279 176.600 -0.020 0.000 0.885 66 E CA -0.476 55.940 56.400 0.026 0.000 0.767 66 E CB 2.416 32.035 29.700 -0.135 0.000 1.220 66 E HN 0.397 nan 8.360 nan 0.000 0.427 67 S N 1.920 117.536 115.700 -0.141 0.000 2.457 67 S HA 0.565 5.035 4.470 0.000 0.000 0.289 67 S C -0.732 173.793 174.600 -0.125 0.000 1.163 67 S CA -0.439 57.744 58.200 -0.030 0.000 1.078 67 S CB 0.127 63.292 63.200 -0.059 0.000 0.987 67 S HN 0.234 nan 8.310 nan 0.000 0.482 68 F N 0.863 120.884 119.950 0.118 0.000 2.561 68 F HA 0.558 5.085 4.527 0.000 0.000 0.321 68 F C 1.029 176.894 175.800 0.108 0.000 1.065 68 F CA -0.819 57.239 58.000 0.097 0.000 0.934 68 F CB 1.239 40.272 39.000 0.056 0.000 1.215 68 F HN 0.613 nan 8.300 nan 0.000 0.471 69 G N 0.730 109.689 108.800 0.265 0.000 2.365 69 G HA2 0.354 4.314 3.960 0.000 0.000 0.249 69 G HA3 0.354 4.314 3.960 0.000 0.000 0.249 69 G C 0.908 175.840 174.900 0.053 0.000 1.288 69 G CA -0.003 45.145 45.100 0.080 0.000 0.887 69 G HN 0.960 nan 8.290 nan 0.000 0.524 70 G N 2.253 111.017 108.800 -0.060 0.000 2.459 70 G HA2 -0.064 3.896 3.960 0.000 0.000 0.217 70 G HA3 -0.064 3.896 3.960 0.000 0.000 0.217 70 G C 2.024 176.934 174.900 0.016 0.000 1.183 70 G CA 1.579 46.678 45.100 -0.002 0.000 0.776 70 G HN 0.978 nan 8.290 nan 0.000 0.552 71 A N 0.416 123.237 122.820 0.002 0.000 1.978 71 A HA 0.006 4.326 4.320 0.000 0.000 0.220 71 A C 2.650 180.234 177.584 -0.000 0.000 1.170 71 A CA 2.227 54.279 52.037 0.025 0.000 0.636 71 A CB -0.571 18.449 19.000 0.035 0.000 0.810 71 A HN 0.316 nan 8.150 nan 0.000 0.448 72 S N -1.540 114.166 115.700 0.010 0.000 2.423 72 S HA -0.140 4.330 4.470 0.000 0.000 0.231 72 S C 1.518 176.092 174.600 -0.043 0.000 1.014 72 S CA 1.295 59.496 58.200 0.002 0.000 0.965 72 S CB -0.444 62.794 63.200 0.063 0.000 0.785 72 S HN 0.727 nan 8.310 nan 0.000 0.495 73 C N 0.234 119.511 119.300 -0.039 0.000 2.791 73 C HA 0.380 4.840 4.460 0.000 0.000 0.270 73 C C 1.242 176.177 174.990 -0.092 0.000 1.257 73 C CA -1.400 57.562 59.018 -0.093 0.000 1.699 73 C CB -1.411 26.287 27.740 -0.071 0.000 1.904 73 C HN 0.604 nan 8.230 nan 0.000 0.603 74 C N 1.787 121.044 119.300 -0.072 0.000 2.303 74 C HA 0.413 4.873 4.460 0.000 0.000 0.341 74 C C 1.762 176.613 174.990 -0.232 0.000 1.244 74 C CA -0.567 58.406 59.018 -0.076 0.000 1.765 74 C CB -1.166 26.604 27.740 0.051 0.000 2.379 74 C HN 0.633 nan 8.230 nan 0.000 0.530 75 L N 6.002 126.983 121.223 -0.404 0.000 2.043 75 L HA -0.088 4.252 4.340 0.000 0.000 0.212 75 L C 1.682 178.135 176.870 -0.695 0.000 1.075 75 L CA 2.305 56.761 54.840 -0.639 0.000 0.752 75 L CB -0.758 40.796 42.059 -0.841 0.000 0.891 75 L HN 0.887 nan 8.230 nan 0.000 0.432 76 Y N -2.392 117.660 120.300 -0.414 0.000 2.263 76 Y HA -0.171 4.379 4.550 0.000 0.000 0.292 76 Y C 2.675 178.300 175.900 -0.458 0.000 1.130 76 Y CA 1.154 58.907 58.100 -0.578 0.000 1.179 76 Y CB -1.143 36.644 38.460 -1.121 0.000 0.998 76 Y HN 0.215 nan 8.280 nan 0.000 0.532 77 C N -0.047 119.146 119.300 -0.179 0.000 2.446 77 C HA -0.104 4.356 4.460 0.000 0.000 0.277 77 C C 2.690 177.485 174.990 -0.325 0.000 1.275 77 C CA 0.685 59.657 59.018 -0.077 0.000 1.727 77 C CB -0.719 27.046 27.740 0.042 0.000 2.010 77 C HN 0.452 nan 8.230 nan 0.000 0.486 78 R N -0.118 120.176 120.500 -0.342 0.000 2.148 78 R HA -0.067 4.273 4.340 0.000 0.000 0.227 78 R C 1.734 177.716 176.300 -0.530 0.000 1.103 78 R CA 1.071 56.921 56.100 -0.417 0.000 0.983 78 R CB -0.721 29.395 30.300 -0.306 0.000 0.874 78 R HN 0.526 nan 8.270 nan 0.000 0.451 79 C N -0.679 118.346 119.300 -0.460 0.000 2.696 79 C HA 0.154 4.614 4.460 0.000 0.000 0.264 79 C C 0.384 175.232 174.990 -0.237 0.000 1.288 79 C CA -0.405 58.406 59.018 -0.346 0.000 1.717 79 C CB -0.968 26.566 27.740 -0.343 0.000 1.893 79 C HN 0.561 nan 8.230 nan 0.000 0.577 80 H N 0.136 119.144 119.070 -0.104 0.000 2.899 80 H HA -0.164 4.392 4.556 0.000 0.000 0.282 80 H C 0.111 175.412 175.328 -0.045 0.000 1.198 80 H CA 1.468 57.491 56.048 -0.042 0.000 1.140 80 H CB -2.092 27.647 29.762 -0.039 0.000 1.317 80 H HN 0.642 nan 8.280 nan 0.000 0.375 81 I N -2.624 117.932 120.570 -0.024 0.000 2.982 81 I HA 0.479 4.649 4.170 0.000 0.000 0.312 81 I C 0.558 176.667 176.117 -0.013 0.000 1.041 81 I CA -1.074 60.209 61.300 -0.028 0.000 1.053 81 I CB 1.560 39.504 38.000 -0.093 0.000 1.248 81 I HN -0.271 nan 8.210 nan 0.000 0.471 82 D N 1.407 121.804 120.400 -0.005 0.000 2.419 82 D HA 0.095 4.735 4.640 0.000 0.000 0.236 82 D C -0.375 175.831 176.300 -0.156 0.000 1.165 82 D CA 0.600 54.595 54.000 -0.009 0.000 0.882 82 D CB 0.420 41.216 40.800 -0.006 0.000 1.201 82 D HN 0.504 nan 8.370 nan 0.000 0.443 83 H N 0.529 119.345 119.070 -0.422 0.000 2.488 83 H HA 0.168 4.724 4.556 0.000 0.000 0.347 83 H C -0.997 173.998 175.328 -0.554 0.000 1.174 83 H CA -1.371 54.290 56.048 -0.646 0.000 1.307 83 H CB 0.528 29.884 29.762 -0.677 0.000 1.517 83 H HN 0.226 nan 8.280 nan 0.000 0.554 84 P HA -0.057 nan 4.420 nan 0.000 0.214 84 P C -0.149 177.027 177.300 -0.207 0.000 1.167 84 P CA 0.395 63.274 63.100 -0.368 0.000 0.882 84 P CB 0.403 31.854 31.700 -0.414 0.000 0.777 90 C N 2.859 122.002 119.300 -0.262 0.000 2.516 90 C HA 0.507 4.967 4.460 0.000 0.000 0.338 90 C C 0.165 175.144 174.990 -0.019 0.000 1.132 90 C CA 0.005 58.826 59.018 -0.330 0.000 1.310 90 C CB 0.350 27.742 27.740 -0.580 0.000 1.898 90 C HN 0.651 nan 8.230 nan 0.000 0.452 91 D N 3.706 124.117 120.400 0.018 0.000 2.347 91 D HA -0.061 4.579 4.640 0.000 0.000 0.215 91 D C 1.380 177.708 176.300 0.047 0.000 0.976 91 D CA 0.719 54.740 54.000 0.036 0.000 0.884 91 D CB 0.000 40.822 40.800 0.037 0.000 0.915 91 D HN 0.680 nan 8.370 nan 0.000 0.526 92 L N -0.676 120.587 121.223 0.067 0.000 2.357 92 L HA 0.113 4.454 4.340 0.000 0.000 0.211 92 L C 1.352 178.234 176.870 0.020 0.000 1.075 92 L CA -0.237 54.639 54.840 0.060 0.000 0.830 92 L CB -0.241 41.873 42.059 0.093 0.000 0.996 92 L HN -0.128 nan 8.230 nan 0.000 0.467 93 K N 1.046 121.472 120.400 0.044 0.000 2.472 93 K HA 0.091 4.411 4.320 0.000 0.000 0.280 93 K C 1.060 177.647 176.600 -0.022 0.000 1.028 93 K CA 0.978 57.285 56.287 0.033 0.000 1.045 93 K CB 0.262 32.830 32.500 0.113 0.000 0.902 93 K HN 0.281 nan 8.250 nan 0.000 0.478 94 G N 3.054 111.803 108.800 -0.085 0.000 2.205 94 G HA2 -0.264 3.696 3.960 0.000 0.000 0.261 94 G HA3 -0.264 3.696 3.960 0.000 0.000 0.261 94 G C -0.029 174.729 174.900 -0.237 0.000 0.980 94 G CA 0.469 45.494 45.100 -0.124 0.000 0.632 94 G HN 0.589 nan 8.290 nan 0.000 0.533 95 K N -0.975 119.267 120.400 -0.263 0.000 2.393 95 K HA 0.690 5.010 4.320 0.000 0.000 0.241 95 K C -0.895 175.341 176.600 -0.606 0.000 1.055 95 K CA -0.767 55.350 56.287 -0.283 0.000 0.951 95 K CB 1.028 33.495 32.500 -0.055 0.000 1.285 95 K HN 0.115 nan 8.250 nan 0.000 0.500 96 Y N -0.281 120.059 120.300 0.066 0.000 2.376 96 Y HA 0.318 4.868 4.550 0.000 0.000 0.340 96 Y C -0.372 175.599 175.900 0.119 0.000 0.965 96 Y CA -1.007 57.144 58.100 0.085 0.000 1.078 96 Y CB 1.877 40.365 38.460 0.047 0.000 1.193 96 Y HN 0.032 nan 8.280 nan 0.000 0.452 97 V N 3.481 123.563 119.914 0.279 0.000 2.384 97 V HA 0.358 4.478 4.120 0.000 0.000 0.287 97 V C -0.654 175.660 176.094 0.367 0.000 1.020 97 V CA -0.980 61.509 62.300 0.314 0.000 0.850 97 V CB 1.372 33.384 31.823 0.315 0.000 0.987 97 V HN 0.632 nan 8.190 nan 0.000 0.436 98 Q N 4.233 124.246 119.800 0.355 0.000 2.296 98 Q HA 0.604 4.944 4.340 0.000 0.000 0.257 98 Q C -0.718 175.493 176.000 0.351 0.000 0.942 98 Q CA 0.252 56.242 55.803 0.312 0.000 0.939 98 Q CB 1.440 30.315 28.738 0.227 0.000 1.198 98 Q HN 0.639 nan 8.270 nan 0.000 0.429 99 I N 4.506 125.171 120.570 0.159 0.000 2.509 99 I HA 0.395 4.565 4.170 0.000 0.000 0.293 99 I C -2.266 173.701 176.117 -0.250 0.000 1.020 99 I CA -2.734 58.404 61.300 -0.271 0.000 1.088 99 I CB 2.192 39.973 38.000 -0.366 0.000 1.267 99 I HN 0.352 nan 8.210 nan 0.000 0.430 100 P HA 0.024 nan 4.420 nan 0.000 0.265 100 P C 0.777 177.974 177.300 -0.172 0.000 1.193 100 P CA 0.219 63.189 63.100 -0.217 0.000 0.765 100 P CB 0.620 32.166 31.700 -0.256 0.000 0.823 101 T N 1.797 116.325 114.554 -0.043 0.000 2.685 101 T HA -0.190 4.160 4.350 0.000 0.000 0.268 101 T C 1.703 176.390 174.700 -0.021 0.000 1.034 101 T CA 2.495 64.588 62.100 -0.013 0.000 1.149 101 T CB -0.882 67.987 68.868 0.001 0.000 0.860 101 T HN 0.635 nan 8.240 nan 0.000 0.449 102 T N -1.047 113.498 114.554 -0.015 0.000 2.881 102 T HA -0.094 4.256 4.350 0.000 0.000 0.270 102 T C 1.897 176.585 174.700 -0.021 0.000 1.068 102 T CA 1.296 63.401 62.100 0.008 0.000 1.131 102 T CB -0.796 68.108 68.868 0.061 0.000 0.871 102 T HN 0.478 nan 8.240 nan 0.000 0.479 103 C N 1.647 120.878 119.300 -0.115 0.000 2.688 103 C HA 0.761 5.221 4.460 0.000 0.000 0.297 103 C C 2.658 177.541 174.990 -0.179 0.000 1.308 103 C CA -0.772 58.156 59.018 -0.150 0.000 1.726 103 C CB -1.574 26.002 27.740 -0.272 0.000 1.982 103 C HN 0.691 nan 8.230 nan 0.000 0.604 104 A N 2.189 124.955 122.820 -0.089 0.000 2.209 104 A HA -0.135 4.185 4.320 0.000 0.000 0.212 104 A C 1.781 179.382 177.584 0.029 0.000 1.158 104 A CA 1.461 53.508 52.037 0.018 0.000 0.742 104 A CB -0.717 18.392 19.000 0.183 0.000 0.790 104 A HN 0.866 nan 8.150 nan 0.000 0.472 105 N N -1.457 117.244 118.700 0.002 0.000 2.446 105 N HA -0.014 4.726 4.740 0.000 0.000 0.179 105 N C 0.156 175.665 175.510 -0.001 0.000 1.054 105 N CA 0.921 53.982 53.050 0.019 0.000 0.905 105 N CB 0.085 38.585 38.487 0.021 0.000 0.973 105 N HN 0.183 nan 8.380 nan 0.000 0.448 106 D N -0.715 119.663 120.400 -0.037 0.000 2.735 106 D HA 0.267 4.907 4.640 0.000 0.000 0.291 106 D C -2.140 174.118 176.300 -0.070 0.000 1.205 106 D CA -2.254 51.740 54.000 -0.010 0.000 0.777 106 D CB 0.957 41.786 40.800 0.049 0.000 1.234 106 D HN -0.088 nan 8.370 nan 0.000 0.520 107 P HA -0.129 nan 4.420 nan 0.000 0.216 107 P C 1.635 178.822 177.300 -0.188 0.000 1.150 107 P CA 0.497 63.348 63.100 -0.415 0.000 0.837 107 P CB 0.493 31.615 31.700 -0.963 0.000 0.786 108 V N 0.047 119.873 119.914 -0.147 0.000 2.295 108 V HA -0.169 3.951 4.120 0.000 0.000 0.246 108 V C 2.562 178.656 176.094 0.000 0.000 1.049 108 V CA 2.601 64.823 62.300 -0.130 0.000 1.024 108 V CB -1.823 29.840 31.823 -0.265 0.000 0.648 108 V HN 0.183 nan 8.190 nan 0.000 0.447 109 G N -1.590 107.331 108.800 0.201 0.000 2.464 109 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 109 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 109 G C 1.510 176.424 174.900 0.023 0.000 1.138 109 G CA 0.520 45.771 45.100 0.251 0.000 0.793 109 G HN 0.469 nan 8.290 nan 0.000 0.539 110 F N 2.842 122.700 119.950 -0.153 0.000 2.126 110 F HA -0.172 4.355 4.527 0.000 0.000 0.299 110 F C 2.963 178.546 175.800 -0.362 0.000 1.096 110 F CA 2.316 60.132 58.000 -0.306 0.000 1.255 110 F CB -0.331 38.410 39.000 -0.432 0.000 0.997 110 F HN 0.200 nan 8.300 nan 0.000 0.479 111 T N -1.513 112.957 114.554 -0.139 0.000 2.995 111 T HA -0.093 4.257 4.350 0.000 0.000 0.269 111 T C 2.006 176.676 174.700 -0.052 0.000 1.091 111 T CA 1.319 63.363 62.100 -0.092 0.000 1.128 111 T CB -0.730 68.234 68.868 0.160 0.000 0.891 111 T HN 0.397 nan 8.240 nan 0.000 0.492 112 L N -0.319 120.867 121.223 -0.061 0.000 2.179 112 L HA 0.209 4.549 4.340 0.000 0.000 0.208 112 L C 3.191 180.025 176.870 -0.060 0.000 1.096 112 L CA 0.854 55.687 54.840 -0.012 0.000 0.779 112 L CB -0.269 41.805 42.059 0.025 0.000 0.922 112 L HN 0.148 nan 8.230 nan 0.000 0.443 113 R N -0.629 119.771 120.500 -0.167 0.000 2.161 113 R HA 0.056 4.396 4.340 0.000 0.000 0.213 113 R C 0.463 176.629 176.300 -0.223 0.000 1.055 113 R CA 0.287 56.274 56.100 -0.188 0.000 0.996 113 R CB 0.132 30.292 30.300 -0.232 0.000 0.901 113 R HN 0.398 nan 8.270 nan 0.000 0.456 114 N N -0.119 118.361 118.700 -0.366 0.000 2.563 114 N HA 0.260 5.000 4.740 0.000 0.000 0.288 114 N C -0.729 174.874 175.510 0.155 0.000 1.246 114 N CA -0.106 52.800 53.050 -0.239 0.000 0.946 114 N CB 1.898 39.916 38.487 -0.782 0.000 1.213 114 N HN -0.205 nan 8.380 nan 0.000 0.578 115 T N 0.182 114.935 114.554 0.332 0.000 2.861 115 T HA 0.330 4.680 4.350 0.000 0.000 0.287 115 T C -0.215 174.691 174.700 0.344 0.000 1.003 115 T CA -0.555 61.737 62.100 0.321 0.000 0.977 115 T CB 1.821 70.786 68.868 0.161 0.000 0.996 115 T HN 0.080 nan 8.240 nan 0.000 0.448 116 V N 2.114 122.076 119.914 0.080 0.000 2.461 116 V HA 0.205 4.325 4.120 0.000 0.000 0.275 116 V C 1.032 177.094 176.094 -0.052 0.000 1.047 116 V CA -0.972 61.220 62.300 -0.180 0.000 0.955 116 V CB 0.907 32.506 31.823 -0.372 0.000 0.988 116 V HN 1.153 nan 8.190 nan 0.000 0.471 117 C N 5.498 124.781 119.300 -0.028 0.000 2.634 117 C HA 0.143 4.603 4.460 0.000 0.000 0.418 117 C C 2.200 177.173 174.990 -0.028 0.000 1.373 117 C CA 0.544 59.562 59.018 -0.000 0.000 1.756 117 C CB 0.070 27.821 27.740 0.018 0.000 2.589 117 C HN 1.116 nan 8.230 nan 0.000 0.602 118 T N 2.689 117.235 114.554 -0.013 0.000 3.023 118 T HA -0.068 4.282 4.350 0.000 0.000 0.266 118 T C 1.399 176.089 174.700 -0.015 0.000 1.093 118 T CA 1.461 63.550 62.100 -0.018 0.000 1.129 118 T CB -0.168 68.695 68.868 -0.009 0.000 0.899 118 T HN 0.592 nan 8.240 nan 0.000 0.491 119 V N 1.663 121.572 119.914 -0.008 0.000 2.300 119 V HA -0.053 4.067 4.120 0.000 0.000 0.241 119 V C 3.160 179.249 176.094 -0.007 0.000 1.034 119 V CA 1.447 63.745 62.300 -0.004 0.000 1.021 119 V CB -0.455 31.370 31.823 0.003 0.000 0.662 119 V HN 0.870 nan 8.190 nan 0.000 0.458 120 C N -0.029 119.268 119.300 -0.005 0.000 2.634 120 C HA 0.543 5.003 4.460 0.000 0.000 0.268 120 C C 2.057 177.033 174.990 -0.024 0.000 1.322 120 C CA -0.002 59.013 59.018 -0.005 0.000 1.737 120 C CB -0.388 27.358 27.740 0.011 0.000 1.976 120 C HN 0.963 nan 8.230 nan 0.000 0.547 121 G N 0.743 109.513 108.800 -0.050 0.000 2.179 121 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 121 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 121 G C -0.060 174.751 174.900 -0.148 0.000 0.977 121 G CA 0.692 45.734 45.100 -0.095 0.000 0.641 121 G HN 0.614 nan 8.290 nan 0.000 0.533 122 M N -0.947 118.600 119.600 -0.088 0.000 2.613 122 M HA 0.568 5.048 4.480 0.000 0.000 0.301 122 M C 0.158 176.438 176.300 -0.033 0.000 1.205 122 M CA -0.921 54.340 55.300 -0.064 0.000 0.950 122 M CB 0.939 33.576 32.600 0.062 0.000 1.585 122 M HN 0.162 nan 8.290 nan 0.000 0.490 123 W N 1.331 122.744 121.300 0.189 0.000 2.216 123 W HA 0.188 4.848 4.660 0.000 0.000 0.326 123 W C 0.183 176.835 176.519 0.222 0.000 1.319 123 W CA -0.198 57.290 57.345 0.239 0.000 1.213 123 W CB 0.105 29.800 29.460 0.392 0.000 1.171 123 W HN 0.344 nan 8.180 nan 0.000 0.557 124 K N 1.710 122.367 120.400 0.428 0.000 2.412 124 K HA 0.299 4.619 4.320 0.000 0.000 0.281 124 K C 0.992 177.738 176.600 0.244 0.000 1.027 124 K CA 1.414 57.853 56.287 0.253 0.000 0.989 124 K CB 0.417 33.024 32.500 0.179 0.000 0.935 124 K HN 0.667 nan 8.250 nan 0.000 0.475 125 G N 2.674 111.534 108.800 0.100 0.000 2.234 125 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 125 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 125 G C -0.269 174.461 174.900 -0.283 0.000 0.987 125 G CA 0.308 45.347 45.100 -0.102 0.000 0.625 125 G HN 0.561 nan 8.290 nan 0.000 0.532 126 Y N -0.157 120.274 120.300 0.217 0.000 2.535 126 Y HA 0.496 5.046 4.550 0.000 0.000 0.351 126 Y C 1.290 177.338 175.900 0.246 0.000 1.050 126 Y CA 0.040 58.286 58.100 0.242 0.000 1.168 126 Y CB 1.193 39.856 38.460 0.340 0.000 1.116 126 Y HN 0.913 nan 8.280 nan 0.000 0.654 127 G N -0.511 108.442 108.800 0.255 0.000 2.339 127 G HA2 -0.294 3.666 3.960 0.000 0.000 0.209 127 G HA3 -0.294 3.666 3.960 0.000 0.000 0.209 127 G C 0.217 175.205 174.900 0.146 0.000 1.015 127 G CA -0.395 44.827 45.100 0.203 0.000 0.635 127 G HN 0.567 nan 8.290 nan 0.000 0.499 128 C N 2.785 122.180 119.300 0.159 0.000 2.648 128 C HA 0.583 5.043 4.460 0.000 0.000 0.406 128 C C 1.451 176.484 174.990 0.070 0.000 1.406 128 C CA 1.098 60.178 59.018 0.105 0.000 1.610 128 C CB -1.657 26.150 27.740 0.112 0.000 2.451 128 C HN 1.841 nan 8.230 nan 0.000 0.608 129 S N 0.000 115.732 115.700 0.053 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.223 58.200 0.038 0.000 1.107 129 S CB 0.000 63.219 63.200 0.031 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517