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_V 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 0.000 177.605 177.584 0.035 0.000 1.274 9 A CA 0.000 52.068 52.037 0.051 0.000 0.836 9 A CB 0.000 19.040 19.000 0.067 0.000 0.831 10 N N 1.473 120.187 118.700 0.023 0.000 2.061 10 N HA -0.126 4.614 4.740 0.000 0.000 0.193 10 N C 1.785 177.279 175.510 -0.027 0.000 1.030 10 N CA 1.948 54.993 53.050 -0.008 0.000 0.856 10 N CB -0.397 38.083 38.487 -0.011 0.000 1.023 10 N HN 0.480 nan 8.380 nan 0.000 0.424 11 S N 0.082 115.781 115.700 -0.002 0.000 2.382 11 S HA -0.085 4.385 4.470 0.000 0.000 0.228 11 S C 2.007 176.617 174.600 0.017 0.000 1.027 11 S CA 1.284 59.489 58.200 0.009 0.000 0.991 11 S CB -0.368 62.849 63.200 0.028 0.000 0.823 11 S HN 0.436 nan 8.310 nan 0.000 0.469 12 T N 2.024 116.588 114.554 0.017 0.000 2.708 12 T HA -0.074 4.276 4.350 0.000 0.000 0.266 12 T C 1.960 176.663 174.700 0.004 0.000 1.037 12 T CA 1.452 63.567 62.100 0.025 0.000 1.146 12 T CB -0.431 68.451 68.868 0.023 0.000 0.865 12 T HN 0.223 nan 8.240 nan 0.000 0.435 13 V N 1.592 121.453 119.914 -0.089 0.000 2.295 13 V HA -0.117 4.003 4.120 0.000 0.000 0.246 13 V C 2.517 178.554 176.094 -0.095 0.000 1.049 13 V CA 1.523 63.686 62.300 -0.228 0.000 1.024 13 V CB -0.795 30.774 31.823 -0.423 0.000 0.648 13 V HN 0.416 nan 8.190 nan 0.000 0.447 14 L N 0.162 121.315 121.223 -0.117 0.000 2.083 14 L HA -0.149 4.191 4.340 0.000 0.000 0.209 14 L C 2.714 179.520 176.870 -0.107 0.000 1.083 14 L CA 1.794 56.542 54.840 -0.155 0.000 0.752 14 L CB -0.671 41.296 42.059 -0.153 0.000 0.899 14 L HN 0.407 nan 8.230 nan 0.000 0.433 15 S N -0.387 115.318 115.700 0.007 0.000 2.419 15 S HA -0.199 4.271 4.470 0.000 0.000 0.233 15 S C 1.870 176.601 174.600 0.219 0.000 1.016 15 S CA 0.974 59.246 58.200 0.120 0.000 0.974 15 S CB -0.261 63.057 63.200 0.198 0.000 0.786 15 S HN 0.403 nan 8.310 nan 0.000 0.492 16 F N 1.968 121.919 119.950 0.001 0.000 2.053 16 F HA -0.001 4.526 4.527 -0.000 0.000 0.292 16 F C 2.467 178.260 175.800 -0.011 0.000 1.125 16 F CA 1.270 59.285 58.000 0.026 0.000 1.193 16 F CB -1.229 37.751 39.000 -0.033 0.000 0.996 16 F HN 0.290 nan 8.300 nan 0.000 0.470 17 C N 1.340 120.434 119.300 -0.343 0.000 2.411 17 C HA -0.070 4.390 4.460 0.000 0.000 0.279 17 C C 3.143 177.904 174.990 -0.382 0.000 1.288 17 C CA 0.949 59.691 59.018 -0.461 0.000 1.764 17 C CB -2.088 25.460 27.740 -0.320 0.000 1.974 17 C HN 0.654 nan 8.230 nan 0.000 0.498 18 A N 0.207 122.786 122.820 -0.402 0.000 1.902 18 A HA -0.107 4.213 4.320 0.000 0.000 0.217 18 A C 1.659 178.864 177.584 -0.631 0.000 1.181 18 A CA 1.529 53.217 52.037 -0.581 0.000 0.623 18 A CB -0.694 17.812 19.000 -0.823 0.000 0.818 18 A HN 0.610 nan 8.150 nan 0.000 0.443 19 F N -0.154 119.739 119.950 -0.096 0.000 2.727 19 F HA 0.447 4.974 4.527 0.000 0.000 0.302 19 F C 1.385 177.127 175.800 -0.096 0.000 1.097 19 F CA -0.095 57.864 58.000 -0.068 0.000 1.330 19 F CB -0.026 38.958 39.000 -0.027 0.000 1.084 19 F HN 0.181 nan 8.300 nan 0.000 0.578 20 A N 0.677 123.445 122.820 -0.087 0.000 2.407 20 A HA 0.319 4.639 4.320 0.000 0.000 0.248 20 A C 1.576 179.121 177.584 -0.066 0.000 1.082 20 A CA 0.044 52.002 52.037 -0.131 0.000 0.785 20 A CB 0.384 19.177 19.000 -0.345 0.000 1.020 20 A HN 0.279 nan 8.150 nan 0.000 0.489 21 V N -1.074 118.822 119.914 -0.029 0.000 2.720 21 V HA -0.014 4.106 4.120 0.000 0.000 0.256 21 V C 0.499 176.585 176.094 -0.012 0.000 1.082 21 V CA 2.147 64.442 62.300 -0.007 0.000 1.101 21 V CB -0.590 31.236 31.823 0.006 0.000 0.693 21 V HN 0.780 nan 8.190 nan 0.000 0.479 22 D N -0.280 120.101 120.400 -0.032 0.000 2.363 22 D HA 0.365 5.005 4.640 0.000 0.000 0.258 22 D C -2.024 174.247 176.300 -0.048 0.000 1.259 22 D CA -2.060 51.933 54.000 -0.012 0.000 0.921 22 D CB 1.845 42.646 40.800 0.003 0.000 1.201 22 D HN 0.061 nan 8.370 nan 0.000 0.524 23 P HA -0.177 nan 4.420 nan 0.000 0.215 23 P C 1.257 178.495 177.300 -0.104 0.000 1.163 23 P CA 2.020 65.033 63.100 -0.145 0.000 0.894 23 P CB 0.308 31.907 31.700 -0.168 0.000 0.791 24 A N -0.076 122.724 122.820 -0.033 0.000 1.859 24 A HA -0.314 4.006 4.320 0.000 0.000 0.217 24 A C 2.312 179.928 177.584 0.054 0.000 1.198 24 A CA 2.542 54.589 52.037 0.017 0.000 0.629 24 A CB -1.479 17.571 19.000 0.083 0.000 0.830 24 A HN 0.149 nan 8.150 nan 0.000 0.446 25 K N -0.546 119.874 120.400 0.034 0.000 2.063 25 K HA -0.133 4.187 4.320 0.000 0.000 0.208 25 K C 2.168 178.797 176.600 0.049 0.000 1.048 25 K CA 1.387 57.696 56.287 0.036 0.000 0.928 25 K CB -0.373 32.142 32.500 0.024 0.000 0.713 25 K HN 0.397 nan 8.250 nan 0.000 0.442 26 A N 0.344 123.160 122.820 -0.007 0.000 1.908 26 A HA -0.220 4.101 4.320 0.000 0.000 0.218 26 A C 2.084 179.784 177.584 0.193 0.000 1.181 26 A CA 1.589 53.602 52.037 -0.040 0.000 0.627 26 A CB -0.970 17.752 19.000 -0.465 0.000 0.818 26 A HN 0.585 nan 8.150 nan 0.000 0.445 27 Y N 0.966 121.264 120.300 -0.002 0.000 2.224 27 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 27 Y C 2.150 178.151 175.900 0.169 0.000 1.146 27 Y CA 1.894 60.046 58.100 0.086 0.000 1.182 27 Y CB -0.230 38.209 38.460 -0.035 0.000 0.983 27 Y HN 0.336 nan 8.280 nan 0.000 0.524 28 K N -0.472 119.954 120.400 0.044 0.000 2.097 28 K HA -0.144 4.176 4.320 0.000 0.000 0.205 28 K C 1.641 178.238 176.600 -0.005 0.000 1.050 28 K CA 1.538 57.795 56.287 -0.050 0.000 0.938 28 K CB -0.206 32.291 32.500 -0.006 0.000 0.718 28 K HN 0.239 nan 8.250 nan 0.000 0.442 29 D N 0.355 120.810 120.400 0.092 0.000 2.097 29 D HA -0.185 4.455 4.640 0.000 0.000 0.195 29 D C 1.700 178.072 176.300 0.119 0.000 0.989 29 D CA 0.998 55.067 54.000 0.114 0.000 0.827 29 D CB -0.249 40.666 40.800 0.193 0.000 0.966 29 D HN 0.160 nan 8.370 nan 0.000 0.456 30 Y N 1.257 121.611 120.300 0.091 0.000 2.081 30 Y HA -0.256 4.294 4.550 -0.000 0.000 0.280 30 Y C 1.969 177.819 175.900 -0.083 0.000 1.163 30 Y CA 1.588 59.710 58.100 0.036 0.000 1.135 30 Y CB -0.560 37.998 38.460 0.164 0.000 0.970 30 Y HN -0.025 nan 8.280 nan 0.000 0.498 31 L N -0.154 120.942 121.223 -0.212 0.000 2.012 31 L HA -0.264 4.076 4.340 0.000 0.000 0.210 31 L C 2.845 179.567 176.870 -0.246 0.000 1.073 31 L CA 1.327 55.966 54.840 -0.336 0.000 0.748 31 L CB -1.174 40.684 42.059 -0.334 0.000 0.891 31 L HN 0.386 nan 8.230 nan 0.000 0.431 32 A N -0.627 122.101 122.820 -0.154 0.000 1.948 32 A HA -0.209 4.111 4.320 0.000 0.000 0.220 32 A C 2.334 179.844 177.584 -0.123 0.000 1.177 32 A CA 2.120 54.091 52.037 -0.109 0.000 0.636 32 A CB -0.618 18.346 19.000 -0.061 0.000 0.815 32 A HN 0.422 nan 8.150 nan 0.000 0.449 33 S N -1.526 114.083 115.700 -0.152 0.000 2.603 33 S HA 0.310 4.780 4.470 0.000 0.000 0.229 33 S C 1.468 175.945 174.600 -0.206 0.000 0.972 33 S CA 0.990 59.097 58.200 -0.156 0.000 0.935 33 S CB -0.221 62.889 63.200 -0.150 0.000 0.769 33 S HN 1.637 nan 8.310 nan 0.000 0.536 34 G N 1.010 109.665 108.800 -0.242 0.000 2.175 34 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 34 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 34 G C 0.371 175.071 174.900 -0.333 0.000 0.982 34 G CA -0.342 44.623 45.100 -0.226 0.000 0.641 34 G HN 0.841 nan 8.290 nan 0.000 0.527 35 G N 0.035 108.458 108.800 -0.627 0.000 2.391 35 G HA2 0.378 4.338 3.960 0.000 0.000 0.234 35 G HA3 0.378 4.338 3.960 0.000 0.000 0.234 35 G C 0.297 174.883 174.900 -0.522 0.000 1.284 35 G CA 0.830 45.305 45.100 -1.042 0.000 0.873 35 G HN 0.874 nan 8.290 nan 0.000 0.549 36 Q N 2.687 122.409 119.800 -0.130 0.000 2.332 36 Q HA 0.223 4.563 4.340 0.000 0.000 0.263 36 Q C -2.124 174.036 176.000 0.266 0.000 0.979 36 Q CA -1.347 54.495 55.803 0.064 0.000 0.885 36 Q CB 0.760 29.553 28.738 0.092 0.000 1.218 36 Q HN 0.246 nan 8.270 nan 0.000 0.405 37 P HA -0.032 nan 4.420 nan 0.000 0.268 37 P C -0.649 176.812 177.300 0.268 0.000 1.208 37 P CA 0.210 63.482 63.100 0.287 0.000 0.777 37 P CB 0.440 32.235 31.700 0.159 0.000 0.875 38 I N 0.880 121.617 120.570 0.279 0.000 2.692 38 I HA 0.081 4.251 4.170 0.000 0.000 0.284 38 I C 1.386 177.534 176.117 0.050 0.000 1.159 38 I CA 0.686 62.033 61.300 0.079 0.000 1.423 38 I CB 0.277 38.212 38.000 -0.109 0.000 1.380 38 I HN 0.455 nan 8.210 nan 0.000 0.580 39 T N 0.901 115.476 114.554 0.034 0.000 2.762 39 T HA 0.423 4.773 4.350 0.000 0.000 0.272 39 T C 0.279 174.996 174.700 0.029 0.000 0.982 39 T CA -0.707 61.417 62.100 0.040 0.000 1.013 39 T CB 1.429 70.328 68.868 0.052 0.000 1.309 39 T HN 0.604 nan 8.240 nan 0.000 0.572 40 N N -1.156 117.575 118.700 0.051 0.000 2.818 40 N HA -0.129 4.611 4.740 0.000 0.000 0.250 40 N C -0.631 174.919 175.510 0.067 0.000 1.108 40 N CA 0.388 53.468 53.050 0.050 0.000 0.745 40 N CB -2.424 36.079 38.487 0.027 0.000 1.104 40 N HN 0.796 nan 8.380 nan 0.000 0.557 41 C N 1.023 120.393 119.300 0.116 0.000 2.499 41 C HA 0.458 4.918 4.460 0.000 0.000 0.386 41 C C 1.601 176.747 174.990 0.259 0.000 1.293 41 C CA -1.301 57.824 59.018 0.178 0.000 1.884 41 C CB -0.001 27.849 27.740 0.183 0.000 2.509 41 C HN 0.267 nan 8.230 nan 0.000 0.566 42 V N 2.477 122.501 119.914 0.183 0.000 2.485 42 V HA 0.244 4.364 4.120 0.000 0.000 0.287 42 V C 0.103 176.246 176.094 0.082 0.000 1.022 42 V CA 0.005 62.374 62.300 0.116 0.000 1.067 42 V CB -0.235 31.638 31.823 0.083 0.000 0.967 42 V HN 0.813 nan 8.190 nan 0.000 0.479 43 K N 5.450 125.801 120.400 -0.082 0.000 2.143 43 K HA 0.543 4.863 4.320 0.000 0.000 0.272 43 K C -0.332 176.167 176.600 -0.168 0.000 1.001 43 K CA -0.779 55.309 56.287 -0.331 0.000 0.915 43 K CB 1.237 33.488 32.500 -0.415 0.000 1.047 43 K HN 0.628 nan 8.250 nan 0.000 0.458 44 M N 2.866 122.362 119.600 -0.173 0.000 2.277 44 M HA 0.187 4.667 4.480 0.000 0.000 0.350 44 M C -0.186 176.036 176.300 -0.129 0.000 1.180 44 M CA -1.006 54.239 55.300 -0.092 0.000 1.103 44 M CB 0.457 33.015 32.600 -0.070 0.000 1.577 44 M HN 0.374 nan 8.290 nan 0.000 0.459 45 L N 4.923 126.090 121.223 -0.093 0.000 2.475 45 L HA 0.346 4.686 4.340 0.000 0.000 0.253 45 L C -0.562 176.259 176.870 -0.082 0.000 1.137 45 L CA -0.369 54.420 54.840 -0.086 0.000 1.058 45 L CB -0.450 41.574 42.059 -0.058 0.000 1.382 45 L HN 0.824 nan 8.230 nan 0.000 0.416 46 C N 0.136 119.370 119.300 -0.111 0.000 2.676 46 C HA 0.309 4.769 4.460 0.000 0.000 0.416 46 C C 1.861 176.812 174.990 -0.064 0.000 1.299 46 C CA -0.305 58.645 59.018 -0.113 0.000 2.048 46 C CB -0.141 27.475 27.740 -0.207 0.000 2.713 46 C HN 0.799 nan 8.230 nan 0.000 0.624 47 T N 0.338 114.900 114.554 0.014 0.000 3.035 47 T HA 0.021 4.371 4.350 0.000 0.000 0.259 47 T C 0.732 175.501 174.700 0.114 0.000 1.078 47 T CA 1.401 63.542 62.100 0.069 0.000 1.132 47 T CB -0.325 68.603 68.868 0.101 0.000 0.900 47 T HN 0.949 nan 8.240 nan 0.000 0.480 48 H N -0.562 118.481 119.070 -0.044 0.000 2.941 48 H HA 0.501 5.057 4.556 0.000 0.000 0.344 48 H C -1.127 174.182 175.328 -0.032 0.000 1.235 48 H CA -0.781 55.247 56.048 -0.034 0.000 1.149 48 H CB 0.488 30.232 29.762 -0.031 0.000 1.885 48 H HN -0.250 nan 8.280 nan 0.000 0.558 49 T N 0.542 115.045 114.554 -0.085 0.000 2.897 49 T HA 0.480 4.830 4.350 0.000 0.000 0.294 49 T C 0.720 175.346 174.700 -0.123 0.000 1.004 49 T CA 0.433 62.463 62.100 -0.117 0.000 1.106 49 T CB 0.909 69.765 68.868 -0.020 0.000 0.949 49 T HN 0.725 nan 8.240 nan 0.000 0.520 50 G N 0.512 109.227 108.800 -0.142 0.000 2.938 50 G HA2 0.427 4.387 3.960 0.000 0.000 0.258 50 G HA3 0.427 4.387 3.960 0.000 0.000 0.258 50 G C 1.195 176.096 174.900 0.002 0.000 1.356 50 G CA -0.121 44.940 45.100 -0.065 0.000 1.052 50 G HN 0.683 nan 8.290 nan 0.000 0.550 51 T N -3.138 111.427 114.554 0.018 0.000 3.098 51 T HA 0.224 4.574 4.350 0.000 0.000 0.266 51 T C 1.967 176.676 174.700 0.017 0.000 1.145 51 T CA 1.263 63.376 62.100 0.021 0.000 1.092 51 T CB -0.323 68.558 68.868 0.021 0.000 0.908 51 T HN 2.206 nan 8.240 nan 0.000 0.526 52 G N 0.792 109.600 108.800 0.013 0.000 2.189 52 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 52 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 52 G C -0.042 174.875 174.900 0.029 0.000 0.975 52 G CA 0.327 45.445 45.100 0.029 0.000 0.644 52 G HN 0.694 nan 8.290 nan 0.000 0.537 53 Q N -0.420 119.382 119.800 0.002 0.000 2.394 53 Q HA 0.570 4.910 4.340 0.000 0.000 0.248 53 Q C 1.808 177.762 176.000 -0.076 0.000 0.992 53 Q CA 0.062 55.838 55.803 -0.044 0.000 0.888 53 Q CB 0.888 29.599 28.738 -0.046 0.000 1.257 53 Q HN 0.492 nan 8.270 nan 0.000 0.462 54 A N 3.225 125.889 122.820 -0.260 0.000 1.835 54 A HA -0.076 4.244 4.320 0.000 0.000 0.215 54 A C 0.831 178.316 177.584 -0.164 0.000 1.199 54 A CA 1.158 52.919 52.037 -0.460 0.000 0.615 54 A CB -0.038 18.135 19.000 -1.378 0.000 0.838 54 A HN 0.683 nan 8.150 nan 0.000 0.444 55 I N 0.669 121.131 120.570 -0.180 0.000 2.410 55 I HA 0.383 4.553 4.170 0.000 0.000 0.286 55 I C -0.341 175.774 176.117 -0.004 0.000 1.009 55 I CA -0.310 60.965 61.300 -0.041 0.000 1.111 55 I CB 1.946 39.906 38.000 -0.067 0.000 1.262 55 I HN 0.375 nan 8.210 nan 0.000 0.443 56 T N 1.368 115.966 114.554 0.075 0.000 2.901 56 T HA 0.339 4.689 4.350 0.000 0.000 0.293 56 T C 0.699 175.506 174.700 0.179 0.000 1.084 56 T CA -0.714 61.443 62.100 0.095 0.000 1.008 56 T CB 1.956 70.877 68.868 0.088 0.000 1.170 56 T HN 0.317 nan 8.240 nan 0.000 0.509 57 V N -1.293 118.711 119.914 0.151 0.000 3.510 57 V HA 0.325 4.445 4.120 0.000 0.000 0.270 57 V C 0.669 176.950 176.094 0.312 0.000 1.201 57 V CA 0.873 63.288 62.300 0.192 0.000 1.166 57 V CB -1.975 29.912 31.823 0.107 0.000 0.825 57 V HN 1.296 nan 8.190 nan 0.000 0.484 58 T N -4.018 110.683 114.554 0.246 0.000 2.885 58 T HA 0.526 4.876 4.350 0.000 0.000 0.322 58 T C -3.469 171.120 174.700 -0.186 0.000 1.387 58 T CA -1.739 60.340 62.100 -0.035 0.000 1.041 58 T CB 1.710 70.564 68.868 -0.022 0.000 1.287 58 T HN -0.004 nan 8.240 nan 0.000 0.491 59 P HA 0.205 nan 4.420 nan 0.000 0.261 59 P C 0.035 177.237 177.300 -0.164 0.000 1.183 59 P CA 0.294 63.192 63.100 -0.336 0.000 0.761 59 P CB 0.246 31.701 31.700 -0.408 0.000 0.785 60 E N 1.533 121.683 120.200 -0.084 0.000 2.876 60 E HA 0.187 4.537 4.350 0.000 0.000 0.208 60 E C 0.109 176.668 176.600 -0.067 0.000 0.981 60 E CA -0.380 55.978 56.400 -0.071 0.000 1.174 60 E CB 0.679 30.378 29.700 -0.001 0.000 1.047 60 E HN 0.382 nan 8.360 nan 0.000 0.477 61 A N 2.122 124.893 122.820 -0.082 0.000 2.511 61 A HA 0.258 4.578 4.320 0.000 0.000 0.242 61 A C 0.615 178.156 177.584 -0.071 0.000 1.069 61 A CA -0.230 51.779 52.037 -0.046 0.000 0.763 61 A CB -0.028 18.945 19.000 -0.045 0.000 1.001 61 A HN 0.261 nan 8.150 nan 0.000 0.498 62 N N 1.826 120.510 118.700 -0.026 0.000 2.643 62 N HA 0.319 5.059 4.740 0.000 0.000 0.305 62 N C 0.888 176.386 175.510 -0.019 0.000 1.283 62 N CA -0.730 52.306 53.050 -0.024 0.000 0.946 62 N CB 0.000 38.490 38.487 0.004 0.000 1.149 62 N HN 0.374 nan 8.380 nan 0.000 0.600 63 M N -0.368 119.226 119.600 -0.010 0.000 2.195 63 M HA -0.111 4.370 4.480 0.000 0.000 0.260 63 M C -0.191 176.110 176.300 0.000 0.000 1.066 63 M CA 1.545 56.841 55.300 -0.007 0.000 1.089 63 M CB -1.022 31.579 32.600 0.001 0.000 1.377 63 M HN 0.548 nan 8.290 nan 0.000 0.411 64 D N 0.737 121.146 120.400 0.014 0.000 2.460 64 D HA 0.178 4.818 4.640 0.000 0.000 0.229 64 D C 0.223 176.532 176.300 0.016 0.000 1.170 64 D CA 0.188 54.201 54.000 0.021 0.000 0.827 64 D CB 0.316 41.143 40.800 0.044 0.000 0.973 64 D HN 0.475 nan 8.370 nan 0.000 0.496 65 Q N -0.103 119.701 119.800 0.007 0.000 2.553 65 Q HA 0.426 4.766 4.340 0.000 0.000 0.293 65 Q C -0.657 175.344 176.000 0.001 0.000 1.038 65 Q CA -0.913 54.897 55.803 0.011 0.000 0.777 65 Q CB 2.392 31.156 28.738 0.043 0.000 1.487 65 Q HN -0.141 nan 8.270 nan 0.000 0.426 66 E N 0.798 121.025 120.200 0.045 0.000 2.210 66 E HA 0.439 4.789 4.350 0.000 0.000 0.266 66 E C -1.248 175.389 176.600 0.061 0.000 0.883 66 E CA -0.417 55.980 56.400 -0.005 0.000 0.761 66 E CB 2.336 32.073 29.700 0.062 0.000 1.156 66 E HN 0.395 nan 8.360 nan 0.000 0.412 67 S N 2.244 117.873 115.700 -0.118 0.000 2.508 67 S HA 0.665 5.135 4.470 0.000 0.000 0.284 67 S C -0.682 173.841 174.600 -0.128 0.000 1.192 67 S CA -0.455 57.761 58.200 0.027 0.000 1.070 67 S CB 0.303 63.494 63.200 -0.016 0.000 1.004 67 S HN 0.253 nan 8.310 nan 0.000 0.493 68 F N 0.119 120.134 119.950 0.108 0.000 2.620 68 F HA 0.574 5.101 4.527 0.000 0.000 0.320 68 F C 0.828 176.715 175.800 0.144 0.000 1.069 68 F CA -1.171 56.888 58.000 0.099 0.000 0.953 68 F CB 0.994 40.025 39.000 0.051 0.000 1.322 68 F HN 0.598 nan 8.300 nan 0.000 0.479 69 G N 0.627 109.600 108.800 0.289 0.000 2.372 69 G HA2 0.393 4.353 3.960 0.000 0.000 0.286 69 G HA3 0.393 4.353 3.960 0.000 0.000 0.286 69 G C 0.931 175.856 174.900 0.042 0.000 1.153 69 G CA 0.057 45.219 45.100 0.103 0.000 0.985 69 G HN 0.994 nan 8.290 nan 0.000 0.429 70 G N 3.186 111.959 108.800 -0.045 0.000 2.783 70 G HA2 -0.289 3.671 3.960 0.000 0.000 0.225 70 G HA3 -0.289 3.671 3.960 0.000 0.000 0.225 70 G C 2.092 176.971 174.900 -0.035 0.000 1.191 70 G CA 1.771 46.855 45.100 -0.027 0.000 0.774 70 G HN 1.140 nan 8.290 nan 0.000 0.632 71 A N 0.693 123.471 122.820 -0.070 0.000 1.986 71 A HA -0.059 4.261 4.320 0.000 0.000 0.220 71 A C 2.644 180.192 177.584 -0.061 0.000 1.171 71 A CA 2.799 54.794 52.037 -0.069 0.000 0.640 71 A CB -0.721 18.235 19.000 -0.075 0.000 0.811 71 A HN 1.126 nan 8.150 nan 0.000 0.451 72 S N -2.196 113.485 115.700 -0.031 0.000 2.603 72 S HA -0.036 4.434 4.470 0.000 0.000 0.229 72 S C 1.239 175.802 174.600 -0.061 0.000 0.972 72 S CA 0.909 59.091 58.200 -0.029 0.000 0.935 72 S CB -0.813 62.407 63.200 0.033 0.000 0.769 72 S HN 0.572 nan 8.310 nan 0.000 0.536 73 C N 0.506 119.766 119.300 -0.067 0.000 3.403 73 C HA 0.433 4.893 4.460 0.000 0.000 0.317 73 C C 1.358 176.286 174.990 -0.102 0.000 1.346 73 C CA -1.030 57.925 59.018 -0.105 0.000 1.743 73 C CB -1.065 26.616 27.740 -0.100 0.000 2.308 73 C HN 0.788 nan 8.230 nan 0.000 0.675 74 c N 2.993 121.546 118.600 -0.078 0.000 2.383 74 c HA 0.402 4.972 4.570 0.000 0.000 0.350 74 c C 1.952 175.955 174.090 -0.146 0.000 1.173 74 c CA -0.485 55.819 56.329 -0.041 0.000 1.645 74 c CB -1.683 40.835 42.510 0.013 0.000 2.221 74 c HN 0.625 nan 8.230 nan 0.000 0.528 75 L N 5.722 126.760 121.223 -0.309 0.000 2.064 75 L HA -0.156 4.184 4.340 0.000 0.000 0.216 75 L C 1.797 178.347 176.870 -0.534 0.000 1.077 75 L CA 2.355 56.881 54.840 -0.523 0.000 0.766 75 L CB -0.974 40.647 42.059 -0.730 0.000 0.890 75 L HN 0.835 nan 8.230 nan 0.000 0.435 76 Y N -1.661 118.554 120.300 -0.142 0.000 2.200 76 Y HA -0.212 4.337 4.550 -0.000 0.000 0.290 76 Y C 2.707 178.471 175.900 -0.228 0.000 1.137 76 Y CA 1.386 59.370 58.100 -0.193 0.000 1.163 76 Y CB -1.242 37.146 38.460 -0.120 0.000 0.988 76 Y HN 0.270 nan 8.280 nan 0.000 0.518 77 c N -0.230 118.387 118.600 0.030 0.000 2.435 77 c HA -0.074 4.496 4.570 0.000 0.000 0.279 77 c C 2.619 176.523 174.090 -0.310 0.000 1.321 77 c CA 0.383 56.665 56.329 -0.079 0.000 1.752 77 c CB -0.732 41.756 42.510 -0.036 0.000 1.959 77 c HN 0.437 nan 8.230 nan 0.000 0.500 78 R N 0.097 120.409 120.500 -0.315 0.000 2.115 78 R HA -0.017 4.323 4.340 0.000 0.000 0.226 78 R C 1.884 177.888 176.300 -0.492 0.000 1.100 78 R CA 1.037 56.903 56.100 -0.391 0.000 0.980 78 R CB -1.004 29.111 30.300 -0.308 0.000 0.875 78 R HN 0.500 nan 8.270 nan 0.000 0.445 79 C N -0.506 118.546 119.300 -0.414 0.000 2.539 79 C HA 0.107 4.567 4.460 0.000 0.000 0.268 79 C C 0.378 175.228 174.990 -0.234 0.000 1.395 79 C CA -0.243 58.574 59.018 -0.335 0.000 1.757 79 C CB -1.061 26.476 27.740 -0.339 0.000 1.851 79 C HN 0.565 nan 8.230 nan 0.000 0.545 80 H N -0.175 118.797 119.070 -0.164 0.000 2.941 80 H HA -0.146 4.410 4.556 0.000 0.000 0.279 80 H C 0.062 175.294 175.328 -0.160 0.000 1.247 80 H CA 1.433 57.399 56.048 -0.136 0.000 1.129 80 H CB -2.060 27.640 29.762 -0.104 0.000 1.313 80 H HN 0.628 nan 8.280 nan 0.000 0.384 81 I N -2.484 118.003 120.570 -0.138 0.000 3.023 81 I HA 0.516 4.686 4.170 0.000 0.000 0.312 81 I C 0.527 176.473 176.117 -0.286 0.000 1.056 81 I CA -1.046 60.162 61.300 -0.154 0.000 1.033 81 I CB 1.723 39.637 38.000 -0.143 0.000 1.233 81 I HN -0.286 nan 8.210 nan 0.000 0.462 82 D N 1.016 121.273 120.400 -0.237 0.000 2.369 82 D HA 0.218 4.858 4.640 0.000 0.000 0.241 82 D C -0.499 175.469 176.300 -0.552 0.000 1.271 82 D CA 0.348 54.146 54.000 -0.337 0.000 0.942 82 D CB 0.383 41.130 40.800 -0.089 0.000 1.129 82 D HN 0.577 nan 8.370 nan 0.000 0.476 83 H N -0.948 118.033 119.070 -0.147 0.000 2.595 83 H HA 0.341 4.897 4.556 0.000 0.000 0.346 83 H C -1.295 173.843 175.328 -0.316 0.000 1.181 83 H CA -1.164 54.650 56.048 -0.389 0.000 1.242 83 H CB 1.166 30.733 29.762 -0.326 0.000 1.652 83 H HN 0.216 nan 8.280 nan 0.000 0.548 84 P HA 0.097 nan 4.420 nan 0.000 0.289 84 P C -0.408 176.819 177.300 -0.123 0.000 1.239 84 P CA -0.026 62.959 63.100 -0.192 0.000 0.915 84 P CB 0.891 32.457 31.700 -0.224 0.000 1.400 90 c N 4.365 122.431 118.600 -0.889 0.000 2.231 90 c HA -0.213 4.357 4.570 0.000 0.000 0.182 90 c C 1.363 175.338 174.090 -0.190 0.000 1.287 90 c CA 1.285 57.338 56.329 -0.461 0.000 2.775 90 c CB -1.537 40.705 42.510 -0.447 0.000 1.687 90 c HN 0.734 nan 8.230 nan 0.000 0.264 91 D N 1.657 121.994 120.400 -0.106 0.000 2.368 91 D HA -0.040 4.600 4.640 0.000 0.000 0.250 91 D C 1.146 177.425 176.300 -0.034 0.000 1.142 91 D CA 0.663 54.636 54.000 -0.045 0.000 0.925 91 D CB -0.045 40.742 40.800 -0.022 0.000 0.896 91 D HN 0.751 nan 8.370 nan 0.000 0.525 92 L N -1.076 120.115 121.223 -0.054 0.000 2.600 92 L HA 0.138 4.478 4.340 0.000 0.000 0.213 92 L C 1.293 178.112 176.870 -0.084 0.000 1.045 92 L CA -0.499 54.318 54.840 -0.040 0.000 0.863 92 L CB -0.130 41.923 42.059 -0.010 0.000 1.189 92 L HN -0.164 nan 8.230 nan 0.000 0.484 93 K N 1.402 121.739 120.400 -0.106 0.000 2.504 93 K HA 0.041 4.361 4.320 0.000 0.000 0.278 93 K C 1.058 177.596 176.600 -0.103 0.000 1.025 93 K CA 1.118 57.339 56.287 -0.110 0.000 1.093 93 K CB 0.195 32.622 32.500 -0.121 0.000 0.873 93 K HN 0.352 nan 8.250 nan 0.000 0.483 94 G N 3.181 111.894 108.800 -0.145 0.000 2.253 94 G HA2 -0.283 3.677 3.960 0.000 0.000 0.251 94 G HA3 -0.283 3.677 3.960 0.000 0.000 0.251 94 G C 0.013 174.760 174.900 -0.254 0.000 0.998 94 G CA 0.627 45.634 45.100 -0.156 0.000 0.621 94 G HN 0.611 nan 8.290 nan 0.000 0.524 95 K N -1.066 119.172 120.400 -0.270 0.000 2.450 95 K HA 0.712 5.032 4.320 0.000 0.000 0.248 95 K C -0.859 175.427 176.600 -0.523 0.000 1.056 95 K CA -0.834 55.302 56.287 -0.253 0.000 0.974 95 K CB 0.951 33.416 32.500 -0.058 0.000 1.334 95 K HN 0.111 nan 8.250 nan 0.000 0.516 96 Y N -0.292 120.039 120.300 0.051 0.000 2.462 96 Y HA 0.334 4.884 4.550 0.000 0.000 0.346 96 Y C -0.479 175.483 175.900 0.103 0.000 0.976 96 Y CA -1.074 57.072 58.100 0.077 0.000 1.044 96 Y CB 1.840 40.336 38.460 0.060 0.000 1.230 96 Y HN 0.037 nan 8.280 nan 0.000 0.455 97 V N 3.078 123.163 119.914 0.284 0.000 2.398 97 V HA 0.365 4.485 4.120 0.000 0.000 0.286 97 V C -0.714 175.591 176.094 0.351 0.000 1.026 97 V CA -0.923 61.553 62.300 0.294 0.000 0.868 97 V CB 1.307 33.292 31.823 0.271 0.000 0.982 97 V HN 0.634 nan 8.190 nan 0.000 0.443 98 Q N 4.306 124.303 119.800 0.328 0.000 2.360 98 Q HA 0.609 4.949 4.340 0.000 0.000 0.254 98 Q C -0.742 175.474 176.000 0.360 0.000 0.975 98 Q CA 0.222 56.200 55.803 0.292 0.000 0.912 98 Q CB 1.464 30.315 28.738 0.188 0.000 1.212 98 Q HN 0.668 nan 8.270 nan 0.000 0.452 99 I N 4.216 124.886 120.570 0.166 0.000 2.493 99 I HA 0.411 4.581 4.170 0.000 0.000 0.298 99 I C -2.189 173.759 176.117 -0.282 0.000 0.998 99 I CA -2.747 58.404 61.300 -0.248 0.000 1.137 99 I CB 2.117 39.853 38.000 -0.438 0.000 1.310 99 I HN 0.345 nan 8.210 nan 0.000 0.445 100 P HA 0.023 nan 4.420 nan 0.000 0.267 100 P C 0.792 177.944 177.300 -0.247 0.000 1.209 100 P CA -0.012 62.901 63.100 -0.312 0.000 0.763 100 P CB 0.501 31.947 31.700 -0.423 0.000 0.816 101 T N 0.007 114.504 114.554 -0.095 0.000 2.760 101 T HA -0.270 4.080 4.350 0.000 0.000 0.269 101 T C 1.620 176.283 174.700 -0.061 0.000 1.047 101 T CA 2.292 64.361 62.100 -0.051 0.000 1.139 101 T CB -1.670 67.188 68.868 -0.017 0.000 0.855 101 T HN 0.494 nan 8.240 nan 0.000 0.471 102 T N -0.584 113.936 114.554 -0.057 0.000 2.849 102 T HA -0.111 4.239 4.350 0.000 0.000 0.270 102 T C 1.884 176.548 174.700 -0.059 0.000 1.066 102 T CA 1.226 63.312 62.100 -0.024 0.000 1.130 102 T CB -1.080 67.811 68.868 0.040 0.000 0.864 102 T HN 0.601 nan 8.240 nan 0.000 0.481 103 C N 1.194 120.388 119.300 -0.178 0.000 3.183 103 C HA 0.746 5.206 4.460 0.000 0.000 0.285 103 C C 2.831 177.687 174.990 -0.223 0.000 1.313 103 C CA -0.771 58.119 59.018 -0.214 0.000 1.711 103 C CB -1.166 26.334 27.740 -0.399 0.000 2.135 103 C HN 0.692 nan 8.230 nan 0.000 0.651 104 A N 2.616 125.347 122.820 -0.150 0.000 2.234 104 A HA -0.214 4.106 4.320 0.000 0.000 0.216 104 A C 1.782 179.373 177.584 0.012 0.000 1.167 104 A CA 1.975 53.996 52.037 -0.026 0.000 0.698 104 A CB -0.747 18.338 19.000 0.141 0.000 0.779 104 A HN 0.865 nan 8.150 nan 0.000 0.475 105 N N -0.871 117.820 118.700 -0.015 0.000 2.331 105 N HA -0.060 4.680 4.740 0.000 0.000 0.180 105 N C 0.385 175.897 175.510 0.004 0.000 1.019 105 N CA 1.220 54.277 53.050 0.012 0.000 0.881 105 N CB -0.050 38.443 38.487 0.009 0.000 0.972 105 N HN 0.273 nan 8.380 nan 0.000 0.435 106 D N -0.816 119.565 120.400 -0.030 0.000 2.656 106 D HA 0.293 4.933 4.640 0.000 0.000 0.303 106 D C -2.117 174.147 176.300 -0.059 0.000 1.199 106 D CA -2.416 51.585 54.000 0.001 0.000 0.797 106 D CB 0.956 41.789 40.800 0.055 0.000 1.170 106 D HN -0.095 nan 8.370 nan 0.000 0.509 107 P HA -0.177 nan 4.420 nan 0.000 0.214 107 P C 1.653 178.857 177.300 -0.161 0.000 1.163 107 P CA 0.718 63.598 63.100 -0.367 0.000 0.889 107 P CB 0.369 31.613 31.700 -0.760 0.000 0.790 108 V N 0.153 119.992 119.914 -0.125 0.000 2.252 108 V HA -0.233 3.887 4.120 0.000 0.000 0.249 108 V C 2.642 178.742 176.094 0.010 0.000 1.056 108 V CA 2.617 64.848 62.300 -0.116 0.000 1.022 108 V CB -2.076 29.595 31.823 -0.255 0.000 0.641 108 V HN 0.199 nan 8.190 nan 0.000 0.445 109 G N -1.277 107.653 108.800 0.217 0.000 2.432 109 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 109 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 109 G C 1.527 176.458 174.900 0.051 0.000 1.135 109 G CA 0.912 46.175 45.100 0.271 0.000 0.767 109 G HN 0.463 nan 8.290 nan 0.000 0.550 110 F N 2.769 122.631 119.950 -0.146 0.000 2.075 110 F HA -0.173 4.354 4.527 0.000 0.000 0.297 110 F C 3.115 178.709 175.800 -0.344 0.000 1.113 110 F CA 2.440 60.261 58.000 -0.298 0.000 1.218 110 F CB -0.702 38.033 39.000 -0.441 0.000 0.984 110 F HN 0.229 nan 8.300 nan 0.000 0.472 111 T N -0.743 113.696 114.554 -0.191 0.000 2.759 111 T HA -0.239 4.111 4.350 0.000 0.000 0.269 111 T C 2.157 176.793 174.700 -0.106 0.000 1.042 111 T CA 1.790 63.805 62.100 -0.142 0.000 1.140 111 T CB -1.109 67.811 68.868 0.086 0.000 0.864 111 T HN 0.400 nan 8.240 nan 0.000 0.455 112 L N 0.028 121.207 121.223 -0.073 0.000 2.201 112 L HA 0.049 4.389 4.340 0.000 0.000 0.212 112 L C 3.041 179.872 176.870 -0.065 0.000 1.105 112 L CA 1.299 56.129 54.840 -0.016 0.000 0.775 112 L CB -0.375 41.702 42.059 0.029 0.000 0.913 112 L HN 0.256 nan 8.230 nan 0.000 0.440 113 R N -1.160 119.230 120.500 -0.184 0.000 2.290 113 R HA 0.140 4.480 4.340 0.000 0.000 0.197 113 R C 0.319 176.457 176.300 -0.269 0.000 0.913 113 R CA -0.041 55.938 56.100 -0.201 0.000 1.040 113 R CB 0.292 30.471 30.300 -0.203 0.000 0.992 113 R HN 0.375 nan 8.270 nan 0.000 0.500 114 N N -0.027 118.422 118.700 -0.417 0.000 2.619 114 N HA 0.333 5.073 4.740 0.000 0.000 0.294 114 N C -0.893 174.683 175.510 0.109 0.000 1.279 114 N CA -0.283 52.585 53.050 -0.303 0.000 0.867 114 N CB 2.273 40.228 38.487 -0.887 0.000 1.329 114 N HN -0.245 nan 8.380 nan 0.000 0.557 115 T N 0.348 115.093 114.554 0.319 0.000 2.881 115 T HA 0.311 4.661 4.350 0.000 0.000 0.290 115 T C -0.259 174.640 174.700 0.332 0.000 1.000 115 T CA -0.478 61.814 62.100 0.320 0.000 0.978 115 T CB 1.858 70.820 68.868 0.157 0.000 0.997 115 T HN 0.077 nan 8.240 nan 0.000 0.443 116 V N 2.399 122.353 119.914 0.066 0.000 2.530 116 V HA 0.181 4.301 4.120 0.000 0.000 0.282 116 V C 1.049 177.114 176.094 -0.047 0.000 1.048 116 V CA -0.864 61.331 62.300 -0.176 0.000 0.997 116 V CB 0.933 32.528 31.823 -0.380 0.000 0.987 116 V HN 1.141 nan 8.190 nan 0.000 0.477 117 C N 5.571 124.856 119.300 -0.024 0.000 2.648 117 C HA 0.145 4.605 4.460 0.000 0.000 0.415 117 C C 2.233 177.208 174.990 -0.025 0.000 1.366 117 C CA 0.425 59.444 59.018 0.002 0.000 1.756 117 C CB -0.025 27.728 27.740 0.021 0.000 2.549 117 C HN 1.126 nan 8.230 nan 0.000 0.597 118 T N 2.795 117.342 114.554 -0.012 0.000 3.007 118 T HA -0.081 4.269 4.350 0.000 0.000 0.270 118 T C 1.247 175.938 174.700 -0.015 0.000 1.107 118 T CA 1.746 63.836 62.100 -0.018 0.000 1.118 118 T CB -0.165 68.698 68.868 -0.008 0.000 0.889 118 T HN 0.632 nan 8.240 nan 0.000 0.506 119 V N -0.318 119.591 119.914 -0.008 0.000 2.521 119 V HA 0.062 4.182 4.120 0.000 0.000 0.239 119 V C 2.998 179.088 176.094 -0.008 0.000 1.053 119 V CA 0.534 62.831 62.300 -0.005 0.000 1.073 119 V CB -0.765 31.060 31.823 0.002 0.000 0.746 119 V HN 0.558 nan 8.190 nan 0.000 0.476 120 C N 0.409 119.706 119.300 -0.005 0.000 2.455 120 C HA 0.213 4.673 4.460 0.000 0.000 0.281 120 C C 2.248 177.222 174.990 -0.026 0.000 1.237 120 C CA 1.595 60.610 59.018 -0.005 0.000 1.726 120 C CB -0.697 27.049 27.740 0.010 0.000 2.068 120 C HN 0.951 nan 8.230 nan 0.000 0.466 121 G N -1.199 107.568 108.800 -0.055 0.000 2.168 121 G HA2 -0.166 3.794 3.960 0.000 0.000 0.197 121 G HA3 -0.166 3.794 3.960 0.000 0.000 0.197 121 G C -0.101 174.704 174.900 -0.159 0.000 0.997 121 G CA 0.205 45.245 45.100 -0.100 0.000 0.658 121 G HN 0.485 nan 8.290 nan 0.000 0.513 122 M N -0.664 118.867 119.600 -0.114 0.000 2.664 122 M HA 0.557 5.037 4.480 0.000 0.000 0.314 122 M C -0.236 176.040 176.300 -0.039 0.000 1.200 122 M CA -1.034 54.202 55.300 -0.106 0.000 0.916 122 M CB 1.428 34.045 32.600 0.030 0.000 1.717 122 M HN 0.152 nan 8.290 nan 0.000 0.470 123 W N 2.056 123.455 121.300 0.166 0.000 2.347 123 W HA 0.072 4.732 4.660 -0.000 0.000 0.333 123 W C 0.372 177.033 176.519 0.236 0.000 1.383 123 W CA -0.030 57.449 57.345 0.223 0.000 1.283 123 W CB 0.007 29.673 29.460 0.344 0.000 1.253 123 W HN 0.394 nan 8.180 nan 0.000 0.563 124 K N 2.352 123.008 120.400 0.427 0.000 2.412 124 K HA 0.243 4.563 4.320 0.000 0.000 0.284 124 K C 1.016 177.774 176.600 0.263 0.000 1.046 124 K CA 1.187 57.631 56.287 0.262 0.000 0.999 124 K CB 0.209 32.814 32.500 0.175 0.000 0.941 124 K HN 0.794 nan 8.250 nan 0.000 0.474 125 G N 3.315 112.196 108.800 0.135 0.000 2.232 125 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 125 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 125 G C -0.696 174.066 174.900 -0.230 0.000 0.996 125 G CA -0.324 44.727 45.100 -0.080 0.000 0.626 125 G HN 0.569 nan 8.290 nan 0.000 0.509 126 Y N 0.205 120.621 120.300 0.194 0.000 2.488 126 Y HA 0.509 5.059 4.550 -0.000 0.000 0.330 126 Y C 1.119 177.133 175.900 0.189 0.000 1.013 126 Y CA -0.352 57.865 58.100 0.194 0.000 1.304 126 Y CB 1.511 40.127 38.460 0.259 0.000 1.098 126 Y HN 1.143 nan 8.280 nan 0.000 0.498 127 G N 0.677 109.614 108.800 0.229 0.000 2.160 127 G HA2 -0.300 3.660 3.960 0.000 0.000 0.251 127 G HA3 -0.300 3.660 3.960 0.000 0.000 0.251 127 G C -0.028 174.956 174.900 0.140 0.000 1.008 127 G CA -0.008 45.194 45.100 0.170 0.000 0.724 127 G HN 0.760 nan 8.290 nan 0.000 0.514 128 C N 0.265 119.645 119.300 0.133 0.000 2.358 128 C HA 0.833 5.293 4.460 0.000 0.000 0.342 128 C C 1.352 176.380 174.990 0.063 0.000 1.234 128 C CA 0.982 60.060 59.018 0.099 0.000 1.969 128 C CB 0.531 28.340 27.740 0.115 0.000 2.346 128 C HN 1.695 nan 8.230 nan 0.000 0.525 129 S N 0.000 115.728 115.700 0.047 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.220 58.200 0.033 0.000 1.107 129 S CB 0.000 63.217 63.200 0.029 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517