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_T 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 0.000 177.557 177.584 -0.045 0.000 1.274 9 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 9 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 10 N N 1.138 119.815 118.700 -0.038 0.000 2.106 10 N HA -0.067 4.674 4.740 0.001 0.000 0.188 10 N C 1.757 177.208 175.510 -0.099 0.000 1.029 10 N CA 1.804 54.819 53.050 -0.059 0.000 0.848 10 N CB -0.424 38.037 38.487 -0.044 0.000 1.007 10 N HN 0.449 nan 8.380 nan 0.000 0.423 11 S N 0.282 115.935 115.700 -0.079 0.000 2.419 11 S HA -0.092 4.379 4.470 0.001 0.000 0.235 11 S C 1.953 176.469 174.600 -0.139 0.000 1.019 11 S CA 1.230 59.382 58.200 -0.079 0.000 0.982 11 S CB -0.313 62.860 63.200 -0.045 0.000 0.789 11 S HN 0.427 nan 8.310 nan 0.000 0.490 12 T N 1.836 116.273 114.554 -0.196 0.000 2.770 12 T HA -0.032 4.319 4.350 0.001 0.000 0.263 12 T C 2.004 176.372 174.700 -0.553 0.000 1.039 12 T CA 1.344 63.224 62.100 -0.367 0.000 1.142 12 T CB -0.317 68.350 68.868 -0.335 0.000 0.868 12 T HN 0.255 nan 8.240 nan 0.000 0.435 13 V N 1.847 121.511 119.914 -0.417 0.000 2.307 13 V HA -0.092 4.028 4.120 0.001 0.000 0.245 13 V C 2.543 178.473 176.094 -0.273 0.000 1.045 13 V CA 1.394 63.412 62.300 -0.469 0.000 1.024 13 V CB -0.962 30.576 31.823 -0.475 0.000 0.651 13 V HN 0.404 nan 8.190 nan 0.000 0.449 14 L N 0.389 121.477 121.223 -0.225 0.000 2.043 14 L HA -0.229 4.112 4.340 0.001 0.000 0.212 14 L C 2.781 179.570 176.870 -0.135 0.000 1.075 14 L CA 2.004 56.729 54.840 -0.193 0.000 0.752 14 L CB -0.741 41.216 42.059 -0.170 0.000 0.891 14 L HN 0.427 nan 8.230 nan 0.000 0.432 15 S N -0.307 115.344 115.700 -0.081 0.000 2.356 15 S HA -0.159 4.312 4.470 0.001 0.000 0.223 15 S C 2.014 176.768 174.600 0.257 0.000 1.032 15 S CA 1.128 59.384 58.200 0.094 0.000 1.005 15 S CB -0.355 62.913 63.200 0.113 0.000 0.867 15 S HN 0.354 nan 8.310 nan 0.000 0.449 16 F N 0.833 120.794 119.950 0.018 0.000 2.202 16 F HA -0.208 4.319 4.527 0.000 0.000 0.301 16 F C 2.554 178.352 175.800 -0.004 0.000 1.082 16 F CA 0.795 58.806 58.000 0.018 0.000 1.313 16 F CB -0.198 38.766 39.000 -0.061 0.000 1.024 16 F HN 0.413 nan 8.300 nan 0.000 0.495 17 C N -0.840 118.526 119.300 0.110 0.000 2.507 17 C HA 0.150 4.611 4.460 0.001 0.000 0.280 17 C C 2.999 177.912 174.990 -0.128 0.000 1.345 17 C CA 0.476 59.483 59.018 -0.019 0.000 1.736 17 C CB -1.193 26.487 27.740 -0.099 0.000 2.060 17 C HN 0.489 nan 8.230 nan 0.000 0.498 18 A N 0.789 123.453 122.820 -0.260 0.000 1.927 18 A HA -0.184 4.137 4.320 0.001 0.000 0.220 18 A C 1.527 178.751 177.584 -0.599 0.000 1.185 18 A CA 1.784 53.500 52.037 -0.536 0.000 0.639 18 A CB -0.805 17.678 19.000 -0.861 0.000 0.820 18 A HN 0.641 nan 8.150 nan 0.000 0.451 19 F N -0.442 119.522 119.950 0.024 0.000 2.664 19 F HA 0.502 5.029 4.527 0.001 0.000 0.303 19 F C 1.303 177.114 175.800 0.019 0.000 1.092 19 F CA -0.187 57.828 58.000 0.026 0.000 1.305 19 F CB -0.115 38.906 39.000 0.036 0.000 1.054 19 F HN 0.213 nan 8.300 nan 0.000 0.565 20 A N 0.554 123.435 122.820 0.102 0.000 2.366 20 A HA 0.374 4.694 4.320 0.001 0.000 0.249 20 A C 1.417 179.033 177.584 0.052 0.000 1.084 20 A CA -0.018 52.060 52.037 0.068 0.000 0.794 20 A CB 0.437 19.459 19.000 0.037 0.000 1.034 20 A HN 0.246 nan 8.150 nan 0.000 0.491 21 V N -1.624 118.317 119.914 0.046 0.000 3.380 21 V HA 0.135 4.255 4.120 0.001 0.000 0.268 21 V C 0.368 176.485 176.094 0.038 0.000 1.168 21 V CA 1.570 63.895 62.300 0.041 0.000 1.156 21 V CB -0.509 31.334 31.823 0.034 0.000 0.785 21 V HN 0.765 nan 8.190 nan 0.000 0.487 22 D N -0.107 120.314 120.400 0.037 0.000 2.586 22 D HA 0.287 4.927 4.640 0.001 0.000 0.254 22 D C -2.186 174.133 176.300 0.032 0.000 1.248 22 D CA -1.328 52.700 54.000 0.045 0.000 0.843 22 D CB 1.953 42.778 40.800 0.041 0.000 1.332 22 D HN 0.038 nan 8.370 nan 0.000 0.523 23 P HA -0.225 nan 4.420 nan 0.000 0.217 23 P C 1.281 178.542 177.300 -0.065 0.000 1.158 23 P CA 2.143 65.196 63.100 -0.079 0.000 0.887 23 P CB 0.348 31.924 31.700 -0.208 0.000 0.792 24 A N -0.407 122.388 122.820 -0.041 0.000 1.865 24 A HA -0.267 4.053 4.320 0.001 0.000 0.217 24 A C 2.306 179.937 177.584 0.079 0.000 1.191 24 A CA 2.175 54.225 52.037 0.020 0.000 0.623 24 A CB -1.282 17.771 19.000 0.089 0.000 0.826 24 A HN 0.142 nan 8.150 nan 0.000 0.444 25 K N -0.414 120.023 120.400 0.061 0.000 2.057 25 K HA -0.097 4.224 4.320 0.001 0.000 0.207 25 K C 2.202 178.839 176.600 0.062 0.000 1.049 25 K CA 1.206 57.525 56.287 0.052 0.000 0.931 25 K CB -0.363 32.159 32.500 0.037 0.000 0.714 25 K HN 0.363 nan 8.250 nan 0.000 0.440 26 A N 0.724 123.583 122.820 0.066 0.000 1.892 26 A HA -0.244 4.076 4.320 0.001 0.000 0.218 26 A C 2.101 179.777 177.584 0.154 0.000 1.188 26 A CA 1.758 53.844 52.037 0.081 0.000 0.631 26 A CB -1.076 17.962 19.000 0.063 0.000 0.822 26 A HN 0.585 nan 8.150 nan 0.000 0.447 27 Y N 0.733 121.047 120.300 0.023 0.000 2.181 27 Y HA -0.185 4.365 4.550 0.001 0.000 0.288 27 Y C 2.283 178.268 175.900 0.142 0.000 1.146 27 Y CA 2.098 60.240 58.100 0.071 0.000 1.164 27 Y CB -0.353 38.098 38.460 -0.016 0.000 0.982 27 Y HN 0.313 nan 8.280 nan 0.000 0.515 28 K N -0.211 120.190 120.400 0.001 0.000 2.026 28 K HA -0.185 4.135 4.320 0.001 0.000 0.208 28 K C 1.791 178.346 176.600 -0.075 0.000 1.048 28 K CA 1.610 57.843 56.287 -0.091 0.000 0.929 28 K CB -0.273 32.216 32.500 -0.019 0.000 0.713 28 K HN 0.335 nan 8.250 nan 0.000 0.439 29 D N 0.078 120.475 120.400 -0.005 0.000 2.149 29 D HA -0.200 4.441 4.640 0.001 0.000 0.198 29 D C 1.797 178.103 176.300 0.010 0.000 0.990 29 D CA 1.160 55.160 54.000 -0.001 0.000 0.839 29 D CB -0.255 40.557 40.800 0.019 0.000 0.948 29 D HN 0.251 nan 8.370 nan 0.000 0.460 30 Y N 1.554 121.806 120.300 -0.081 0.000 2.181 30 Y HA -0.136 4.414 4.550 0.001 0.000 0.288 30 Y C 2.177 178.006 175.900 -0.119 0.000 1.146 30 Y CA 1.187 59.254 58.100 -0.054 0.000 1.164 30 Y CB -0.423 38.052 38.460 0.025 0.000 0.982 30 Y HN -0.104 nan 8.280 nan 0.000 0.515 31 L N -0.015 120.986 121.223 -0.369 0.000 2.056 31 L HA -0.151 4.189 4.340 0.001 0.000 0.207 31 L C 2.821 179.505 176.870 -0.310 0.000 1.078 31 L CA 1.081 55.642 54.840 -0.465 0.000 0.749 31 L CB -1.057 40.760 42.059 -0.402 0.000 0.901 31 L HN 0.346 nan 8.230 nan 0.000 0.433 32 A N -0.613 122.085 122.820 -0.205 0.000 2.024 32 A HA -0.164 4.156 4.320 0.001 0.000 0.220 32 A C 2.222 179.725 177.584 -0.135 0.000 1.164 32 A CA 1.855 53.811 52.037 -0.136 0.000 0.643 32 A CB -0.439 18.507 19.000 -0.090 0.000 0.806 32 A HN 0.408 nan 8.150 nan 0.000 0.451 33 S N -1.374 114.224 115.700 -0.170 0.000 2.671 33 S HA 0.378 4.848 4.470 0.001 0.000 0.220 33 S C 1.343 175.834 174.600 -0.182 0.000 0.951 33 S CA 0.670 58.785 58.200 -0.141 0.000 0.932 33 S CB -0.082 63.057 63.200 -0.102 0.000 0.777 33 S HN 1.578 nan 8.310 nan 0.000 0.508 34 G N 1.374 110.039 108.800 -0.226 0.000 2.159 34 G HA2 -0.194 3.767 3.960 0.001 0.000 0.256 34 G HA3 -0.194 3.767 3.960 0.001 0.000 0.256 34 G C 0.410 175.129 174.900 -0.302 0.000 0.977 34 G CA -0.306 44.669 45.100 -0.208 0.000 0.652 34 G HN 0.834 nan 8.290 nan 0.000 0.531 35 G N -0.609 107.835 108.800 -0.594 0.000 2.630 35 G HA2 0.384 4.344 3.960 0.001 0.000 0.236 35 G HA3 0.384 4.344 3.960 0.001 0.000 0.236 35 G C 0.154 174.789 174.900 -0.442 0.000 1.248 35 G CA 0.545 45.097 45.100 -0.914 0.000 0.844 35 G HN 0.637 nan 8.290 nan 0.000 0.588 36 Q N 0.988 120.741 119.800 -0.078 0.000 2.288 36 Q HA 0.255 4.595 4.340 0.001 0.000 0.258 36 Q C -2.128 173.998 176.000 0.210 0.000 0.957 36 Q CA -1.530 54.309 55.803 0.062 0.000 0.919 36 Q CB 0.991 29.784 28.738 0.093 0.000 1.185 36 Q HN 0.235 nan 8.270 nan 0.000 0.408 37 P HA -0.038 nan 4.420 nan 0.000 0.266 37 P C -0.653 176.777 177.300 0.216 0.000 1.195 37 P CA 0.247 63.486 63.100 0.232 0.000 0.768 37 P CB 0.419 32.192 31.700 0.120 0.000 0.838 38 I N 1.647 122.368 120.570 0.252 0.000 2.845 38 I HA -0.017 4.153 4.170 0.001 0.000 0.296 38 I C 1.298 177.432 176.117 0.029 0.000 1.216 38 I CA 0.897 62.239 61.300 0.071 0.000 1.438 38 I CB -0.114 37.834 38.000 -0.085 0.000 1.342 38 I HN 0.434 nan 8.210 nan 0.000 0.577 39 T N 1.590 116.153 114.554 0.015 0.000 2.910 39 T HA 0.439 4.789 4.350 0.001 0.000 0.287 39 T C -0.004 174.701 174.700 0.009 0.000 1.050 39 T CA -0.850 61.259 62.100 0.016 0.000 1.011 39 T CB 1.784 70.670 68.868 0.031 0.000 1.195 39 T HN 0.657 nan 8.240 nan 0.000 0.540 40 N N -0.634 118.085 118.700 0.031 0.000 2.929 40 N HA -0.116 4.625 4.740 0.001 0.000 0.249 40 N C -1.142 174.398 175.510 0.050 0.000 1.095 40 N CA 0.162 53.235 53.050 0.039 0.000 0.670 40 N CB -1.867 36.632 38.487 0.020 0.000 0.968 40 N HN 0.804 nan 8.380 nan 0.000 0.564 41 C N 1.049 120.406 119.300 0.096 0.000 2.251 41 C HA 0.476 4.936 4.460 0.001 0.000 0.323 41 C C 1.476 176.620 174.990 0.257 0.000 1.241 41 C CA -1.268 57.839 59.018 0.147 0.000 1.601 41 C CB 0.295 28.088 27.740 0.089 0.000 2.251 41 C HN 0.326 nan 8.230 nan 0.000 0.488 42 V N 2.001 122.020 119.914 0.175 0.000 2.625 42 V HA 0.100 4.220 4.120 0.001 0.000 0.305 42 V C 0.050 176.237 176.094 0.155 0.000 1.055 42 V CA 0.430 62.813 62.300 0.139 0.000 1.209 42 V CB 0.014 31.898 31.823 0.101 0.000 0.877 42 V HN 0.919 nan 8.190 nan 0.000 0.489 43 K N 5.841 126.257 120.400 0.026 0.000 2.274 43 K HA 0.566 4.886 4.320 0.001 0.000 0.262 43 K C -0.024 176.511 176.600 -0.109 0.000 0.961 43 K CA -1.005 55.167 56.287 -0.193 0.000 0.833 43 K CB 1.167 33.494 32.500 -0.288 0.000 1.102 43 K HN 0.799 nan 8.250 nan 0.000 0.436 44 M N 2.651 122.187 119.600 -0.106 0.000 1.855 44 M HA 0.245 4.725 4.480 0.001 0.000 0.221 44 M C -0.072 176.175 176.300 -0.088 0.000 1.275 44 M CA -0.586 54.689 55.300 -0.041 0.000 0.937 44 M CB -0.410 32.190 32.600 0.000 0.000 1.279 44 M HN 0.519 nan 8.290 nan 0.000 0.490 45 L N 1.066 122.245 121.223 -0.073 0.000 2.551 45 L HA 0.300 4.640 4.340 0.001 0.000 0.248 45 L C -0.922 175.908 176.870 -0.066 0.000 1.509 45 L CA -0.255 54.545 54.840 -0.068 0.000 0.842 45 L CB 0.514 42.545 42.059 -0.048 0.000 1.087 45 L HN 0.834 nan 8.230 nan 0.000 0.512 46 C N 2.412 121.668 119.300 -0.073 0.000 2.421 46 C HA 0.099 4.560 4.460 0.001 0.000 0.401 46 C C 1.547 176.525 174.990 -0.020 0.000 1.493 46 C CA 0.587 59.571 59.018 -0.055 0.000 1.416 46 C CB -1.361 26.355 27.740 -0.040 0.000 2.451 46 C HN 0.821 nan 8.230 nan 0.000 0.624 47 T N 2.921 117.470 114.554 -0.009 0.000 4.309 47 T HA 0.388 4.738 4.350 0.001 0.000 0.242 47 T C -0.230 174.539 174.700 0.115 0.000 1.142 47 T CA 0.137 62.250 62.100 0.022 0.000 1.042 47 T CB -0.560 68.310 68.868 0.003 0.000 1.366 47 T HN 1.036 nan 8.240 nan 0.000 0.942 48 H N -0.637 118.409 119.070 -0.040 0.000 2.845 48 H HA 0.194 4.751 4.556 0.001 0.000 0.251 48 H C -1.341 173.972 175.328 -0.026 0.000 1.415 48 H CA -0.554 55.476 56.048 -0.031 0.000 1.102 48 H CB 0.266 30.008 29.762 -0.033 0.000 1.746 48 H HN 0.179 nan 8.280 nan 0.000 0.447 49 T N 2.182 116.386 114.554 -0.584 0.000 3.149 49 T HA 0.447 4.797 4.350 0.001 0.000 0.373 49 T C 0.701 175.403 174.700 0.003 0.000 1.364 49 T CA 0.073 62.014 62.100 -0.266 0.000 1.110 49 T CB -0.117 68.561 68.868 -0.317 0.000 1.127 49 T HN 0.755 nan 8.240 nan 0.000 0.576 50 G N 1.842 110.712 108.800 0.117 0.000 2.680 50 G HA2 0.046 4.006 3.960 0.001 0.000 0.274 50 G HA3 0.046 4.006 3.960 0.001 0.000 0.274 50 G C 1.451 176.414 174.900 0.106 0.000 1.292 50 G CA 0.337 45.528 45.100 0.152 0.000 1.007 50 G HN 0.627 nan 8.290 nan 0.000 0.578 51 T N -3.500 111.102 114.554 0.080 0.000 2.915 51 T HA 0.218 4.568 4.350 0.001 0.000 0.269 51 T C 1.984 176.718 174.700 0.056 0.000 1.071 51 T CA 1.262 63.397 62.100 0.059 0.000 1.132 51 T CB -0.219 68.672 68.868 0.038 0.000 0.878 51 T HN 2.258 nan 8.240 nan 0.000 0.479 52 G N 0.939 109.776 108.800 0.062 0.000 2.157 52 G HA2 -0.243 3.718 3.960 0.001 0.000 0.248 52 G HA3 -0.243 3.718 3.960 0.001 0.000 0.248 52 G C -0.080 174.865 174.900 0.075 0.000 0.979 52 G CA 0.064 45.211 45.100 0.078 0.000 0.650 52 G HN 0.711 nan 8.290 nan 0.000 0.529 53 Q N -0.278 119.544 119.800 0.037 0.000 2.432 53 Q HA 0.524 4.864 4.340 0.001 0.000 0.264 53 Q C 1.860 177.823 176.000 -0.063 0.000 1.035 53 Q CA 0.150 55.941 55.803 -0.020 0.000 0.908 53 Q CB 0.721 29.440 28.738 -0.032 0.000 1.280 53 Q HN 0.588 nan 8.270 nan 0.000 0.455 54 A N 3.199 125.853 122.820 -0.277 0.000 1.849 54 A HA -0.126 4.195 4.320 0.001 0.000 0.217 54 A C 0.897 178.354 177.584 -0.211 0.000 1.202 54 A CA 1.301 52.978 52.037 -0.598 0.000 0.629 54 A CB -0.113 18.015 19.000 -1.452 0.000 0.834 54 A HN 0.678 nan 8.150 nan 0.000 0.447 55 I N -0.256 120.201 120.570 -0.188 0.000 2.466 55 I HA 0.431 4.602 4.170 0.001 0.000 0.289 55 I C -0.180 175.939 176.117 0.003 0.000 1.026 55 I CA -0.313 60.969 61.300 -0.032 0.000 1.078 55 I CB 2.359 40.326 38.000 -0.056 0.000 1.249 55 I HN 0.391 nan 8.210 nan 0.000 0.429 56 T N 1.138 115.741 114.554 0.083 0.000 2.804 56 T HA 0.379 4.730 4.350 0.001 0.000 0.290 56 T C 0.588 175.391 174.700 0.171 0.000 1.099 56 T CA -0.546 61.609 62.100 0.092 0.000 1.011 56 T CB 1.767 70.684 68.868 0.081 0.000 1.291 56 T HN 0.346 nan 8.240 nan 0.000 0.523 57 V N -1.533 118.467 119.914 0.143 0.000 3.541 57 V HA 0.388 4.508 4.120 0.001 0.000 0.267 57 V C 0.605 176.853 176.094 0.257 0.000 1.213 57 V CA 0.871 63.283 62.300 0.188 0.000 1.149 57 V CB -1.510 30.369 31.823 0.094 0.000 0.822 57 V HN 1.325 nan 8.190 nan 0.000 0.462 58 T N -3.753 110.871 114.554 0.117 0.000 2.885 58 T HA 0.530 4.880 4.350 0.001 0.000 0.322 58 T C -3.440 171.081 174.700 -0.297 0.000 1.387 58 T CA -1.658 60.287 62.100 -0.257 0.000 1.041 58 T CB 1.599 70.365 68.868 -0.170 0.000 1.287 58 T HN 0.001 nan 8.240 nan 0.000 0.491 59 P HA 0.163 nan 4.420 nan 0.000 0.261 59 P C -0.057 177.191 177.300 -0.087 0.000 1.173 59 P CA 0.358 63.307 63.100 -0.253 0.000 0.760 59 P CB 0.228 31.755 31.700 -0.288 0.000 0.783 60 E N 1.159 121.359 120.200 0.000 0.000 3.521 60 E HA 0.237 4.587 4.350 0.001 0.000 0.183 60 E C -0.127 176.504 176.600 0.053 0.000 0.981 60 E CA -0.356 56.064 56.400 0.034 0.000 1.349 60 E CB 0.726 30.451 29.700 0.041 0.000 1.102 60 E HN 0.406 nan 8.360 nan 0.000 0.449 61 A N 0.866 123.708 122.820 0.037 0.000 2.366 61 A HA 0.327 4.647 4.320 0.001 0.000 0.249 61 A C 0.487 178.086 177.584 0.025 0.000 1.084 61 A CA 0.022 52.081 52.037 0.037 0.000 0.794 61 A CB 0.439 19.444 19.000 0.008 0.000 1.034 61 A HN 0.216 nan 8.150 nan 0.000 0.491 62 N N -0.057 118.663 118.700 0.032 0.000 2.593 62 N HA 0.280 5.020 4.740 0.001 0.000 0.304 62 N C 1.197 176.708 175.510 0.002 0.000 1.296 62 N CA -0.925 52.137 53.050 0.020 0.000 0.950 62 N CB 0.206 38.720 38.487 0.045 0.000 1.127 62 N HN 0.598 nan 8.380 nan 0.000 0.587 63 M N 0.203 119.803 119.600 -0.000 0.000 2.229 63 M HA -0.047 4.433 4.480 0.001 0.000 0.264 63 M C -0.014 176.290 176.300 0.006 0.000 1.063 63 M CA 1.572 56.868 55.300 -0.006 0.000 1.114 63 M CB -0.638 31.959 32.600 -0.004 0.000 1.387 63 M HN 0.417 nan 8.290 nan 0.000 0.420 64 D N 0.740 121.154 120.400 0.024 0.000 2.427 64 D HA 0.204 4.845 4.640 0.001 0.000 0.224 64 D C 0.277 176.598 176.300 0.035 0.000 1.157 64 D CA 0.156 54.176 54.000 0.034 0.000 0.828 64 D CB 0.603 41.437 40.800 0.056 0.000 0.974 64 D HN 0.471 nan 8.370 nan 0.000 0.498 65 Q N 0.249 120.065 119.800 0.028 0.000 2.484 65 Q HA 0.425 4.765 4.340 0.001 0.000 0.285 65 Q C -0.596 175.406 176.000 0.003 0.000 1.097 65 Q CA -0.908 54.913 55.803 0.031 0.000 0.802 65 Q CB 2.433 31.214 28.738 0.071 0.000 1.444 65 Q HN -0.112 nan 8.270 nan 0.000 0.429 66 E N 0.514 120.718 120.200 0.006 0.000 2.312 66 E HA 0.498 4.849 4.350 0.001 0.000 0.267 66 E C -1.227 175.303 176.600 -0.118 0.000 0.894 66 E CA -0.671 55.656 56.400 -0.121 0.000 0.773 66 E CB 2.257 31.837 29.700 -0.200 0.000 1.241 66 E HN 0.380 nan 8.360 nan 0.000 0.432 67 S N 1.537 117.089 115.700 -0.246 0.000 2.456 67 S HA 0.608 5.079 4.470 0.001 0.000 0.316 67 S C -0.758 173.718 174.600 -0.207 0.000 1.089 67 S CA -0.582 57.577 58.200 -0.068 0.000 1.101 67 S CB 0.132 63.334 63.200 0.003 0.000 0.995 67 S HN 0.248 nan 8.310 nan 0.000 0.468 68 F N 0.812 120.843 119.950 0.134 0.000 2.541 68 F HA 0.630 5.157 4.527 0.000 0.000 0.331 68 F C 1.103 176.971 175.800 0.114 0.000 1.057 68 F CA -0.970 57.096 58.000 0.110 0.000 0.975 68 F CB 0.893 39.932 39.000 0.065 0.000 1.246 68 F HN 0.591 nan 8.300 nan 0.000 0.484 69 G N 0.521 109.475 108.800 0.258 0.000 2.358 69 G HA2 0.384 4.344 3.960 0.001 0.000 0.273 69 G HA3 0.384 4.344 3.960 0.001 0.000 0.273 69 G C 0.888 175.803 174.900 0.026 0.000 1.215 69 G CA -0.033 45.096 45.100 0.049 0.000 0.910 69 G HN 0.956 nan 8.290 nan 0.000 0.467 70 G N 2.926 111.683 108.800 -0.072 0.000 2.719 70 G HA2 -0.216 3.744 3.960 0.001 0.000 0.219 70 G HA3 -0.216 3.744 3.960 0.001 0.000 0.219 70 G C 2.102 177.001 174.900 -0.001 0.000 1.234 70 G CA 1.914 47.001 45.100 -0.022 0.000 0.788 70 G HN 1.088 nan 8.290 nan 0.000 0.619 71 A N 0.311 123.115 122.820 -0.026 0.000 1.884 71 A HA -0.183 4.137 4.320 0.001 0.000 0.219 71 A C 2.690 180.270 177.584 -0.006 0.000 1.197 71 A CA 3.115 55.149 52.037 -0.004 0.000 0.637 71 A CB -1.224 17.770 19.000 -0.010 0.000 0.827 71 A HN 0.808 nan 8.150 nan 0.000 0.450 72 S N -1.653 114.047 115.700 0.001 0.000 2.423 72 S HA -0.215 4.255 4.470 0.001 0.000 0.238 72 S C 1.573 176.161 174.600 -0.021 0.000 1.028 72 S CA 1.787 59.990 58.200 0.005 0.000 1.000 72 S CB -0.714 62.521 63.200 0.059 0.000 0.797 72 S HN 0.665 nan 8.310 nan 0.000 0.487 73 C N 0.441 119.736 119.300 -0.008 0.000 2.926 73 C HA 0.451 4.912 4.460 0.001 0.000 0.272 73 C C 1.296 176.275 174.990 -0.019 0.000 1.249 73 C CA -1.004 57.993 59.018 -0.035 0.000 1.691 73 C CB -1.484 26.254 27.740 -0.004 0.000 1.983 73 C HN 0.773 nan 8.230 nan 0.000 0.615 74 c N 2.418 121.024 118.600 0.010 0.000 2.322 74 c HA 0.429 4.999 4.570 0.001 0.000 0.343 74 c C 1.868 175.953 174.090 -0.009 0.000 1.190 74 c CA -0.577 55.792 56.329 0.066 0.000 1.704 74 c CB -1.462 41.129 42.510 0.134 0.000 2.293 74 c HN 0.631 nan 8.230 nan 0.000 0.523 75 L N 6.019 127.172 121.223 -0.117 0.000 2.021 75 L HA -0.135 4.206 4.340 0.001 0.000 0.215 75 L C 1.834 178.475 176.870 -0.382 0.000 1.074 75 L CA 2.411 57.037 54.840 -0.357 0.000 0.760 75 L CB -0.960 40.763 42.059 -0.559 0.000 0.889 75 L HN 0.846 nan 8.230 nan 0.000 0.433 76 Y N -1.284 118.939 120.300 -0.129 0.000 2.181 76 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 76 Y C 2.745 178.526 175.900 -0.198 0.000 1.146 76 Y CA 1.436 59.410 58.100 -0.210 0.000 1.164 76 Y CB -1.538 36.739 38.460 -0.306 0.000 0.982 76 Y HN 0.280 nan 8.280 nan 0.000 0.515 77 c N -0.107 118.569 118.600 0.127 0.000 2.419 77 c HA -0.104 4.467 4.570 0.001 0.000 0.281 77 c C 2.615 176.580 174.090 -0.210 0.000 1.336 77 c CA 0.516 56.887 56.329 0.069 0.000 1.770 77 c CB -0.814 41.783 42.510 0.145 0.000 1.929 77 c HN 0.439 nan 8.230 nan 0.000 0.509 78 R N -0.178 120.176 120.500 -0.244 0.000 2.127 78 R HA 0.022 4.362 4.340 0.001 0.000 0.217 78 R C 1.753 177.786 176.300 -0.446 0.000 1.074 78 R CA 0.938 56.826 56.100 -0.353 0.000 0.991 78 R CB -0.659 29.484 30.300 -0.262 0.000 0.895 78 R HN 0.493 nan 8.270 nan 0.000 0.450 79 C N -0.135 118.951 119.300 -0.356 0.000 2.626 79 C HA 0.145 4.606 4.460 0.001 0.000 0.266 79 C C 0.282 175.171 174.990 -0.169 0.000 1.317 79 C CA -0.359 58.490 59.018 -0.282 0.000 1.716 79 C CB -1.189 26.367 27.740 -0.306 0.000 1.819 79 C HN 0.544 nan 8.230 nan 0.000 0.578 80 H N 0.306 119.314 119.070 -0.104 0.000 2.839 80 H HA -0.160 4.396 4.556 0.001 0.000 0.298 80 H C -0.024 175.251 175.328 -0.089 0.000 1.224 80 H CA 1.468 57.477 56.048 -0.065 0.000 1.144 80 H CB -1.988 27.743 29.762 -0.053 0.000 1.372 80 H HN 0.653 nan 8.280 nan 0.000 0.408 81 I N -2.865 117.667 120.570 -0.063 0.000 2.957 81 I HA 0.489 4.660 4.170 0.001 0.000 0.310 81 I C 0.598 176.601 176.117 -0.190 0.000 1.063 81 I CA -1.153 60.094 61.300 -0.089 0.000 1.033 81 I CB 1.989 39.920 38.000 -0.115 0.000 1.230 81 I HN -0.239 nan 8.210 nan 0.000 0.447 82 D N 1.304 121.627 120.400 -0.129 0.000 2.335 82 D HA 0.123 4.763 4.640 0.001 0.000 0.236 82 D C -0.618 175.407 176.300 -0.459 0.000 1.297 82 D CA 0.568 54.469 54.000 -0.165 0.000 0.906 82 D CB 0.371 41.168 40.800 -0.004 0.000 1.164 82 D HN 0.577 nan 8.370 nan 0.000 0.469 83 H N -0.949 117.984 119.070 -0.228 0.000 2.616 83 H HA 0.264 4.821 4.556 0.001 0.000 0.353 83 H C -1.307 173.701 175.328 -0.533 0.000 1.170 83 H CA -1.259 54.474 56.048 -0.525 0.000 1.212 83 H CB 1.093 30.522 29.762 -0.554 0.000 1.653 83 H HN 0.197 nan 8.280 nan 0.000 0.537 84 P HA 0.043 nan 4.420 nan 0.000 0.225 84 P C -0.351 176.784 177.300 -0.274 0.000 1.142 84 P CA 0.051 62.958 63.100 -0.322 0.000 0.894 84 P CB 0.601 32.132 31.700 -0.282 0.000 0.895 90 c N 3.456 121.769 118.600 -0.478 0.000 2.128 90 c HA -0.219 4.351 4.570 0.001 0.000 0.211 90 c C 1.413 175.455 174.090 -0.080 0.000 1.117 90 c CA 0.953 57.185 56.329 -0.162 0.000 2.939 90 c CB -1.756 40.700 42.510 -0.090 0.000 1.733 90 c HN 0.955 nan 8.230 nan 0.000 0.286 91 D N 0.838 121.205 120.400 -0.056 0.000 2.392 91 D HA -0.037 4.603 4.640 0.001 0.000 0.228 91 D C 1.267 177.560 176.300 -0.013 0.000 1.003 91 D CA 0.865 54.846 54.000 -0.031 0.000 0.917 91 D CB 0.039 40.823 40.800 -0.027 0.000 0.890 91 D HN 0.750 nan 8.370 nan 0.000 0.532 92 L N -0.788 120.433 121.223 -0.004 0.000 2.362 92 L HA 0.116 4.456 4.340 0.001 0.000 0.204 92 L C 1.366 178.217 176.870 -0.033 0.000 1.060 92 L CA -0.382 54.462 54.840 0.007 0.000 0.827 92 L CB -0.242 41.847 42.059 0.049 0.000 1.027 92 L HN -0.100 nan 8.230 nan 0.000 0.474 93 K N 0.994 121.374 120.400 -0.033 0.000 2.530 93 K HA 0.030 4.350 4.320 0.001 0.000 0.280 93 K C 1.033 177.587 176.600 -0.076 0.000 1.004 93 K CA 1.064 57.321 56.287 -0.050 0.000 1.071 93 K CB 0.207 32.688 32.500 -0.032 0.000 0.876 93 K HN 0.319 nan 8.250 nan 0.000 0.487 94 G N 2.937 111.665 108.800 -0.120 0.000 2.199 94 G HA2 -0.269 3.692 3.960 0.001 0.000 0.254 94 G HA3 -0.269 3.692 3.960 0.001 0.000 0.254 94 G C -0.075 174.699 174.900 -0.211 0.000 0.982 94 G CA 0.603 45.624 45.100 -0.131 0.000 0.632 94 G HN 0.603 nan 8.290 nan 0.000 0.529 95 K N -1.098 119.154 120.400 -0.247 0.000 2.354 95 K HA 0.712 5.033 4.320 0.001 0.000 0.238 95 K C -1.037 175.249 176.600 -0.523 0.000 1.068 95 K CA -0.880 55.265 56.287 -0.236 0.000 0.925 95 K CB 1.121 33.600 32.500 -0.034 0.000 1.286 95 K HN 0.094 nan 8.250 nan 0.000 0.500 96 Y N -0.189 120.151 120.300 0.066 0.000 2.391 96 Y HA 0.305 4.856 4.550 0.000 0.000 0.341 96 Y C -0.448 175.529 175.900 0.129 0.000 0.965 96 Y CA -1.050 57.106 58.100 0.094 0.000 1.067 96 Y CB 1.751 40.250 38.460 0.065 0.000 1.199 96 Y HN 0.045 nan 8.280 nan 0.000 0.450 97 V N 3.552 123.646 119.914 0.300 0.000 2.370 97 V HA 0.328 4.448 4.120 0.001 0.000 0.279 97 V C -0.521 175.815 176.094 0.402 0.000 1.029 97 V CA -0.940 61.568 62.300 0.347 0.000 0.870 97 V CB 1.237 33.284 31.823 0.374 0.000 0.984 97 V HN 0.624 nan 8.190 nan 0.000 0.451 98 Q N 4.288 124.317 119.800 0.382 0.000 2.314 98 Q HA 0.579 4.919 4.340 0.001 0.000 0.257 98 Q C -0.696 175.550 176.000 0.410 0.000 0.975 98 Q CA 0.347 56.350 55.803 0.333 0.000 0.933 98 Q CB 1.242 30.128 28.738 0.248 0.000 1.195 98 Q HN 0.646 nan 8.270 nan 0.000 0.426 99 I N 4.741 125.439 120.570 0.212 0.000 2.474 99 I HA 0.391 4.561 4.170 0.001 0.000 0.294 99 I C -2.213 173.760 176.117 -0.239 0.000 1.005 99 I CA -2.735 58.437 61.300 -0.213 0.000 1.113 99 I CB 2.258 40.076 38.000 -0.304 0.000 1.289 99 I HN 0.363 nan 8.210 nan 0.000 0.436 100 P HA 0.002 nan 4.420 nan 0.000 0.265 100 P C 0.539 177.745 177.300 -0.156 0.000 1.187 100 P CA 0.266 63.236 63.100 -0.217 0.000 0.766 100 P CB 0.510 32.062 31.700 -0.247 0.000 0.820 101 T N 0.393 114.922 114.554 -0.042 0.000 2.788 101 T HA -0.164 4.186 4.350 0.001 0.000 0.268 101 T C 1.780 176.468 174.700 -0.021 0.000 1.044 101 T CA 2.179 64.271 62.100 -0.015 0.000 1.139 101 T CB -0.943 67.927 68.868 0.004 0.000 0.867 101 T HN 0.617 nan 8.240 nan 0.000 0.454 102 T N 0.022 114.569 114.554 -0.012 0.000 2.788 102 T HA -0.130 4.221 4.350 0.001 0.000 0.268 102 T C 1.991 176.677 174.700 -0.023 0.000 1.044 102 T CA 1.309 63.413 62.100 0.006 0.000 1.139 102 T CB -1.058 67.842 68.868 0.053 0.000 0.867 102 T HN 0.478 nan 8.240 nan 0.000 0.454 103 C N 1.820 121.059 119.300 -0.101 0.000 2.754 103 C HA 0.735 5.196 4.460 0.001 0.000 0.276 103 C C 2.901 177.768 174.990 -0.206 0.000 1.264 103 C CA -0.753 58.171 59.018 -0.156 0.000 1.700 103 C CB -1.651 25.923 27.740 -0.277 0.000 1.885 103 C HN 0.717 nan 8.230 nan 0.000 0.607 104 A N 2.593 125.333 122.820 -0.134 0.000 2.234 104 A HA -0.209 4.111 4.320 0.001 0.000 0.216 104 A C 1.779 179.338 177.584 -0.042 0.000 1.167 104 A CA 1.934 53.941 52.037 -0.049 0.000 0.698 104 A CB -0.683 18.379 19.000 0.103 0.000 0.779 104 A HN 0.858 nan 8.150 nan 0.000 0.475 105 N N -1.204 117.467 118.700 -0.048 0.000 2.416 105 N HA 0.007 4.747 4.740 0.001 0.000 0.177 105 N C 0.279 175.766 175.510 -0.037 0.000 1.036 105 N CA 1.000 54.036 53.050 -0.022 0.000 0.901 105 N CB -0.008 38.476 38.487 -0.005 0.000 0.976 105 N HN 0.236 nan 8.380 nan 0.000 0.444 106 D N -0.633 119.730 120.400 -0.060 0.000 2.607 106 D HA 0.311 4.951 4.640 0.001 0.000 0.318 106 D C -2.026 174.232 176.300 -0.071 0.000 1.212 106 D CA -2.419 51.571 54.000 -0.017 0.000 0.861 106 D CB 0.888 41.713 40.800 0.042 0.000 1.064 106 D HN -0.087 nan 8.370 nan 0.000 0.500 107 P HA -0.181 nan 4.420 nan 0.000 0.214 107 P C 1.629 178.848 177.300 -0.135 0.000 1.163 107 P CA 0.687 63.566 63.100 -0.368 0.000 0.889 107 P CB 0.397 31.617 31.700 -0.800 0.000 0.790 108 V N 0.136 119.984 119.914 -0.110 0.000 2.219 108 V HA -0.247 3.873 4.120 0.001 0.000 0.248 108 V C 2.631 178.746 176.094 0.035 0.000 1.053 108 V CA 2.679 64.933 62.300 -0.076 0.000 1.009 108 V CB -2.022 29.680 31.823 -0.202 0.000 0.636 108 V HN 0.199 nan 8.190 nan 0.000 0.445 109 G N -1.223 107.695 108.800 0.196 0.000 2.442 109 G HA2 -0.334 3.626 3.960 0.001 0.000 0.219 109 G HA3 -0.334 3.626 3.960 0.001 0.000 0.219 109 G C 1.542 176.477 174.900 0.058 0.000 1.141 109 G CA 1.075 46.321 45.100 0.243 0.000 0.763 109 G HN 0.469 nan 8.290 nan 0.000 0.554 110 F N 2.755 122.623 119.950 -0.136 0.000 2.069 110 F HA -0.201 4.326 4.527 0.000 0.000 0.298 110 F C 3.099 178.687 175.800 -0.354 0.000 1.113 110 F CA 2.574 60.396 58.000 -0.296 0.000 1.214 110 F CB -0.696 38.058 39.000 -0.411 0.000 0.978 110 F HN 0.234 nan 8.300 nan 0.000 0.474 111 T N -1.008 113.447 114.554 -0.166 0.000 2.833 111 T HA -0.198 4.153 4.350 0.001 0.000 0.269 111 T C 2.164 176.829 174.700 -0.059 0.000 1.054 111 T CA 1.635 63.676 62.100 -0.098 0.000 1.135 111 T CB -0.957 68.022 68.868 0.185 0.000 0.869 111 T HN 0.396 nan 8.240 nan 0.000 0.466 112 L N 0.293 121.494 121.223 -0.036 0.000 2.005 112 L HA 0.050 4.390 4.340 0.001 0.000 0.207 112 L C 3.253 180.094 176.870 -0.048 0.000 1.072 112 L CA 1.367 56.215 54.840 0.014 0.000 0.744 112 L CB -0.343 41.754 42.059 0.063 0.000 0.895 112 L HN 0.166 nan 8.230 nan 0.000 0.433 113 R N -0.337 120.084 120.500 -0.131 0.000 2.285 113 R HA -0.009 4.331 4.340 0.001 0.000 0.213 113 R C 0.305 176.469 176.300 -0.227 0.000 1.068 113 R CA 0.325 56.331 56.100 -0.156 0.000 1.004 113 R CB -0.213 29.990 30.300 -0.161 0.000 0.873 113 R HN 0.465 nan 8.270 nan 0.000 0.467 114 N N -0.144 118.336 118.700 -0.367 0.000 2.592 114 N HA 0.288 5.028 4.740 0.001 0.000 0.292 114 N C -0.730 174.847 175.510 0.111 0.000 1.260 114 N CA -0.235 52.637 53.050 -0.297 0.000 0.910 114 N CB 2.000 39.899 38.487 -0.981 0.000 1.257 114 N HN -0.241 nan 8.380 nan 0.000 0.569 115 T N 0.294 115.021 114.554 0.288 0.000 2.886 115 T HA 0.332 4.683 4.350 0.001 0.000 0.292 115 T C -0.377 174.494 174.700 0.285 0.000 1.012 115 T CA -0.504 61.761 62.100 0.275 0.000 0.982 115 T CB 1.768 70.720 68.868 0.141 0.000 1.018 115 T HN 0.080 nan 8.240 nan 0.000 0.451 116 V N 2.357 122.282 119.914 0.019 0.000 2.406 116 V HA 0.207 4.327 4.120 0.001 0.000 0.272 116 V C 1.001 177.052 176.094 -0.072 0.000 1.043 116 V CA -0.996 61.182 62.300 -0.202 0.000 0.915 116 V CB 0.930 32.512 31.823 -0.403 0.000 0.988 116 V HN 1.156 nan 8.190 nan 0.000 0.466 117 C N 5.866 125.145 119.300 -0.034 0.000 2.601 117 C HA 0.081 4.542 4.460 0.001 0.000 0.405 117 C C 2.240 177.212 174.990 -0.031 0.000 1.441 117 C CA 0.489 59.504 59.018 -0.005 0.000 1.555 117 C CB -0.496 27.255 27.740 0.019 0.000 2.450 117 C HN 1.124 nan 8.230 nan 0.000 0.614 118 T N 2.757 117.299 114.554 -0.020 0.000 3.051 118 T HA -0.090 4.260 4.350 0.001 0.000 0.269 118 T C 1.289 175.978 174.700 -0.018 0.000 1.127 118 T CA 1.690 63.775 62.100 -0.024 0.000 1.107 118 T CB -0.167 68.692 68.868 -0.015 0.000 0.898 118 T HN 0.631 nan 8.240 nan 0.000 0.517 119 V N 0.905 120.813 119.914 -0.009 0.000 2.575 119 V HA 0.040 4.161 4.120 0.001 0.000 0.242 119 V C 2.983 179.074 176.094 -0.006 0.000 1.045 119 V CA 1.070 63.367 62.300 -0.005 0.000 1.065 119 V CB 0.014 31.838 31.823 0.003 0.000 0.717 119 V HN 0.888 nan 8.190 nan 0.000 0.467 120 C N -0.341 118.956 119.300 -0.005 0.000 3.065 120 C HA 0.616 5.076 4.460 0.001 0.000 0.285 120 C C 1.968 176.947 174.990 -0.019 0.000 1.257 120 C CA 0.101 59.118 59.018 -0.003 0.000 1.691 120 C CB -0.075 27.673 27.740 0.013 0.000 2.089 120 C HN 0.891 nan 8.230 nan 0.000 0.630 121 G N 1.302 110.076 108.800 -0.044 0.000 2.159 121 G HA2 -0.228 3.733 3.960 0.001 0.000 0.256 121 G HA3 -0.228 3.733 3.960 0.001 0.000 0.256 121 G C -0.097 174.723 174.900 -0.135 0.000 0.977 121 G CA 0.793 45.841 45.100 -0.087 0.000 0.652 121 G HN 0.630 nan 8.290 nan 0.000 0.531 122 M N -1.177 118.374 119.600 -0.080 0.000 2.706 122 M HA 0.557 5.037 4.480 0.001 0.000 0.304 122 M C 0.095 176.377 176.300 -0.030 0.000 1.217 122 M CA -0.958 54.304 55.300 -0.063 0.000 0.922 122 M CB 0.997 33.635 32.600 0.063 0.000 1.637 122 M HN 0.137 nan 8.290 nan 0.000 0.492 123 W N 1.569 122.961 121.300 0.153 0.000 2.251 123 W HA 0.137 4.797 4.660 -0.000 0.000 0.327 123 W C 0.302 176.944 176.519 0.206 0.000 1.361 123 W CA -0.152 57.297 57.345 0.173 0.000 1.234 123 W CB 0.080 29.680 29.460 0.233 0.000 1.212 123 W HN 0.343 nan 8.180 nan 0.000 0.557 124 K N 2.030 122.683 120.400 0.422 0.000 2.451 124 K HA 0.255 4.576 4.320 0.001 0.000 0.280 124 K C 0.905 177.713 176.600 0.347 0.000 1.020 124 K CA 1.252 57.708 56.287 0.282 0.000 1.008 124 K CB 0.337 32.954 32.500 0.196 0.000 0.917 124 K HN 0.667 nan 8.250 nan 0.000 0.478 125 G N 2.927 111.850 108.800 0.204 0.000 2.143 125 G HA2 -0.277 3.684 3.960 0.001 0.000 0.248 125 G HA3 -0.277 3.684 3.960 0.001 0.000 0.248 125 G C -0.315 174.496 174.900 -0.148 0.000 0.991 125 G CA 0.396 45.517 45.100 0.035 0.000 0.689 125 G HN 0.558 nan 8.290 nan 0.000 0.522 126 Y N -1.176 119.235 120.300 0.186 0.000 2.911 126 Y HA 0.465 5.016 4.550 0.002 0.000 0.257 126 Y C 1.280 177.300 175.900 0.200 0.000 0.920 126 Y CA -0.120 58.103 58.100 0.204 0.000 1.134 126 Y CB 0.865 39.502 38.460 0.295 0.000 1.200 126 Y HN 0.966 nan 8.280 nan 0.000 0.625 127 G N -0.905 108.033 108.800 0.231 0.000 2.617 127 G HA2 -0.259 3.701 3.960 0.001 0.000 0.197 127 G HA3 -0.259 3.701 3.960 0.001 0.000 0.197 127 G C 0.345 175.324 174.900 0.131 0.000 1.017 127 G CA -0.393 44.812 45.100 0.176 0.000 0.713 127 G HN 0.476 nan 8.290 nan 0.000 0.481 128 C N 2.275 121.664 119.300 0.148 0.000 2.641 128 C HA 0.521 4.981 4.460 0.001 0.000 0.412 128 C C 1.754 176.785 174.990 0.069 0.000 1.312 128 C CA 1.413 60.492 59.018 0.101 0.000 1.838 128 C CB -0.856 26.951 27.740 0.110 0.000 2.682 128 C HN 1.877 nan 8.230 nan 0.000 0.627 129 S N 0.000 115.730 115.700 0.050 0.000 2.498 129 S HA 0.000 4.470 4.470 0.001 0.000 0.327 129 S CA 0.000 58.222 58.200 0.037 0.000 1.107 129 S CB 0.000 63.219 63.200 0.032 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517