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_K 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 52.066 52.037 0.049 0.000 0.836 9 A CB 0.000 19.035 19.000 0.058 0.000 0.831 10 N N 1.323 120.036 118.700 0.022 0.000 2.142 10 N HA -0.068 4.671 4.740 -0.000 0.000 0.186 10 N C 1.740 177.235 175.510 -0.025 0.000 1.023 10 N CA 1.816 54.862 53.050 -0.007 0.000 0.852 10 N CB -0.297 38.184 38.487 -0.010 0.000 0.998 10 N HN 0.471 nan 8.380 nan 0.000 0.424 11 S N 0.107 115.808 115.700 0.001 0.000 2.399 11 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 11 S C 1.981 176.595 174.600 0.023 0.000 1.022 11 S CA 1.159 59.367 58.200 0.013 0.000 0.983 11 S CB -0.310 62.909 63.200 0.032 0.000 0.803 11 S HN 0.415 nan 8.310 nan 0.000 0.480 12 T N 2.244 116.810 114.554 0.019 0.000 2.674 12 T HA -0.073 4.276 4.350 -0.000 0.000 0.265 12 T C 2.012 176.719 174.700 0.012 0.000 1.039 12 T CA 1.513 63.630 62.100 0.028 0.000 1.150 12 T CB -0.488 68.395 68.868 0.024 0.000 0.864 12 T HN 0.236 nan 8.240 nan 0.000 0.427 13 V N 1.818 121.683 119.914 -0.082 0.000 2.295 13 V HA -0.137 3.982 4.120 -0.000 0.000 0.246 13 V C 2.548 178.585 176.094 -0.095 0.000 1.049 13 V CA 1.557 63.727 62.300 -0.217 0.000 1.024 13 V CB -0.954 30.600 31.823 -0.448 0.000 0.648 13 V HN 0.409 nan 8.190 nan 0.000 0.447 14 L N 0.296 121.451 121.223 -0.113 0.000 2.042 14 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 14 L C 2.777 179.593 176.870 -0.090 0.000 1.076 14 L CA 1.918 56.669 54.840 -0.147 0.000 0.749 14 L CB -0.768 41.203 42.059 -0.146 0.000 0.893 14 L HN 0.420 nan 8.230 nan 0.000 0.432 15 S N -0.140 115.577 115.700 0.029 0.000 2.368 15 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 15 S C 1.988 176.736 174.600 0.246 0.000 1.030 15 S CA 1.331 59.630 58.200 0.165 0.000 0.999 15 S CB -0.365 62.968 63.200 0.222 0.000 0.844 15 S HN 0.423 nan 8.310 nan 0.000 0.459 16 F N 1.689 121.665 119.950 0.043 0.000 2.146 16 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 16 F C 2.339 178.149 175.800 0.017 0.000 1.096 16 F CA 1.216 59.246 58.000 0.049 0.000 1.275 16 F CB -0.976 38.019 39.000 -0.008 0.000 1.008 16 F HN 0.326 nan 8.300 nan 0.000 0.480 17 C N 0.412 119.519 119.300 -0.321 0.000 2.467 17 C HA 0.150 4.610 4.460 -0.000 0.000 0.279 17 C C 3.131 177.898 174.990 -0.372 0.000 1.347 17 C CA 0.735 59.487 59.018 -0.442 0.000 1.748 17 C CB -1.674 25.882 27.740 -0.306 0.000 1.977 17 C HN 0.631 nan 8.230 nan 0.000 0.501 18 A N 0.692 123.294 122.820 -0.363 0.000 1.865 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 18 A C 1.633 178.900 177.584 -0.528 0.000 1.191 18 A CA 1.552 53.286 52.037 -0.505 0.000 0.623 18 A CB -0.902 17.679 19.000 -0.698 0.000 0.826 18 A HN 0.573 nan 8.150 nan 0.000 0.444 19 F N 0.462 120.342 119.950 -0.115 0.000 2.802 19 F HA 0.365 4.892 4.527 -0.000 0.000 0.300 19 F C 1.479 177.210 175.800 -0.115 0.000 1.168 19 F CA -0.069 57.880 58.000 -0.085 0.000 1.433 19 F CB -0.399 38.576 39.000 -0.043 0.000 1.115 19 F HN 0.211 nan 8.300 nan 0.000 0.582 20 A N 0.309 123.068 122.820 -0.103 0.000 2.332 20 A HA 0.356 4.675 4.320 -0.000 0.000 0.258 20 A C 1.479 179.014 177.584 -0.083 0.000 1.087 20 A CA -0.025 51.924 52.037 -0.147 0.000 0.802 20 A CB 0.426 19.232 19.000 -0.323 0.000 1.042 20 A HN 0.180 nan 8.150 nan 0.000 0.489 21 V N -1.516 118.367 119.914 -0.052 0.000 2.667 21 V HA 0.061 4.181 4.120 -0.000 0.000 0.252 21 V C 0.514 176.589 176.094 -0.031 0.000 1.065 21 V CA 1.816 64.101 62.300 -0.026 0.000 1.083 21 V CB -0.546 31.273 31.823 -0.008 0.000 0.692 21 V HN 0.770 nan 8.190 nan 0.000 0.468 22 D N 0.080 120.449 120.400 -0.051 0.000 2.363 22 D HA 0.319 4.958 4.640 -0.000 0.000 0.258 22 D C -2.220 174.032 176.300 -0.080 0.000 1.259 22 D CA -1.712 52.268 54.000 -0.034 0.000 0.921 22 D CB 2.064 42.857 40.800 -0.011 0.000 1.201 22 D HN 0.041 nan 8.370 nan 0.000 0.524 23 P HA -0.152 nan 4.420 nan 0.000 0.216 23 P C 1.193 178.393 177.300 -0.166 0.000 1.154 23 P CA 1.500 64.473 63.100 -0.212 0.000 0.865 23 P CB 0.375 31.899 31.700 -0.293 0.000 0.789 24 A N -0.270 122.488 122.820 -0.103 0.000 1.902 24 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 24 A C 2.277 179.881 177.584 0.033 0.000 1.181 24 A CA 1.866 53.885 52.037 -0.031 0.000 0.623 24 A CB -1.135 17.884 19.000 0.032 0.000 0.818 24 A HN 0.148 nan 8.150 nan 0.000 0.443 25 K N -0.412 119.997 120.400 0.014 0.000 2.155 25 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 25 K C 2.099 178.724 176.600 0.043 0.000 1.052 25 K CA 0.994 57.297 56.287 0.027 0.000 0.948 25 K CB -0.280 32.229 32.500 0.016 0.000 0.728 25 K HN 0.364 nan 8.250 nan 0.000 0.448 26 A N 0.702 123.518 122.820 -0.006 0.000 1.835 26 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 26 A C 2.042 179.748 177.584 0.202 0.000 1.199 26 A CA 1.470 53.503 52.037 -0.007 0.000 0.615 26 A CB -1.164 17.600 19.000 -0.394 0.000 0.838 26 A HN 0.523 nan 8.150 nan 0.000 0.444 27 Y N 0.901 121.202 120.300 0.002 0.000 2.151 27 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 27 Y C 2.374 178.367 175.900 0.154 0.000 1.166 27 Y CA 2.358 60.508 58.100 0.083 0.000 1.163 27 Y CB -0.341 38.093 38.460 -0.044 0.000 0.974 27 Y HN 0.387 nan 8.280 nan 0.000 0.511 28 K N -0.194 120.249 120.400 0.072 0.000 2.063 28 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 28 K C 1.621 178.208 176.600 -0.022 0.000 1.048 28 K CA 1.959 58.227 56.287 -0.031 0.000 0.928 28 K CB -0.184 32.324 32.500 0.015 0.000 0.713 28 K HN 0.312 nan 8.250 nan 0.000 0.442 29 D N -0.439 120.001 120.400 0.068 0.000 2.123 29 D HA -0.168 4.471 4.640 -0.000 0.000 0.200 29 D C 1.699 178.047 176.300 0.079 0.000 0.976 29 D CA 0.882 54.928 54.000 0.077 0.000 0.831 29 D CB -0.438 40.444 40.800 0.137 0.000 0.974 29 D HN 0.294 nan 8.370 nan 0.000 0.469 30 Y N 1.830 122.151 120.300 0.036 0.000 2.114 30 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 30 Y C 2.135 177.967 175.900 -0.113 0.000 1.165 30 Y CA 1.502 59.600 58.100 -0.005 0.000 1.148 30 Y CB -0.533 37.989 38.460 0.103 0.000 0.972 30 Y HN -0.096 nan 8.280 nan 0.000 0.504 31 L N -0.067 120.985 121.223 -0.286 0.000 2.017 31 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 31 L C 2.881 179.588 176.870 -0.272 0.000 1.073 31 L CA 1.180 55.784 54.840 -0.394 0.000 0.745 31 L CB -1.119 40.722 42.059 -0.363 0.000 0.894 31 L HN 0.365 nan 8.230 nan 0.000 0.432 32 A N -0.695 122.020 122.820 -0.174 0.000 1.948 32 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 32 A C 2.217 179.725 177.584 -0.126 0.000 1.177 32 A CA 2.172 54.139 52.037 -0.117 0.000 0.636 32 A CB -0.579 18.381 19.000 -0.067 0.000 0.815 32 A HN 0.411 nan 8.150 nan 0.000 0.449 33 S N -1.145 114.461 115.700 -0.155 0.000 2.710 33 S HA 0.391 4.861 4.470 -0.000 0.000 0.224 33 S C 1.112 175.590 174.600 -0.203 0.000 0.948 33 S CA 0.625 58.736 58.200 -0.149 0.000 0.949 33 S CB -0.302 62.824 63.200 -0.124 0.000 0.778 33 S HN 1.668 nan 8.310 nan 0.000 0.498 34 G N 1.305 109.964 108.800 -0.236 0.000 2.182 34 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.248 34 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.248 34 G C 0.214 174.904 174.900 -0.351 0.000 1.042 34 G CA -0.316 44.643 45.100 -0.234 0.000 0.775 34 G HN 0.775 nan 8.290 nan 0.000 0.501 35 G N -1.001 107.413 108.800 -0.643 0.000 2.476 35 G HA2 0.559 4.519 3.960 -0.000 0.000 0.269 35 G HA3 0.559 4.519 3.960 -0.000 0.000 0.269 35 G C 0.085 174.667 174.900 -0.530 0.000 1.195 35 G CA 0.158 44.604 45.100 -1.090 0.000 0.843 35 G HN 0.667 nan 8.290 nan 0.000 0.545 36 Q N 1.658 121.379 119.800 -0.131 0.000 2.288 36 Q HA 0.277 4.617 4.340 -0.000 0.000 0.258 36 Q C -2.175 173.986 176.000 0.269 0.000 0.957 36 Q CA -1.384 54.463 55.803 0.073 0.000 0.919 36 Q CB 0.860 29.657 28.738 0.097 0.000 1.185 36 Q HN 0.201 nan 8.270 nan 0.000 0.408 37 P HA -0.092 nan 4.420 nan 0.000 0.266 37 P C -0.711 176.732 177.300 0.237 0.000 1.186 37 P CA 0.436 63.691 63.100 0.258 0.000 0.767 37 P CB 0.402 32.182 31.700 0.133 0.000 0.820 38 I N 1.696 122.417 120.570 0.250 0.000 2.668 38 I HA 0.014 4.184 4.170 -0.000 0.000 0.285 38 I C 1.413 177.540 176.117 0.017 0.000 1.168 38 I CA 0.603 61.940 61.300 0.062 0.000 1.424 38 I CB 0.101 38.036 38.000 -0.108 0.000 1.377 38 I HN 0.438 nan 8.210 nan 0.000 0.560 39 T N 1.721 116.283 114.554 0.014 0.000 2.889 39 T HA 0.406 4.756 4.350 -0.000 0.000 0.278 39 T C 0.401 175.101 174.700 -0.001 0.000 0.995 39 T CA -0.705 61.401 62.100 0.010 0.000 0.966 39 T CB 1.422 70.310 68.868 0.033 0.000 1.237 39 T HN 0.638 nan 8.240 nan 0.000 0.591 40 N N -1.270 117.443 118.700 0.022 0.000 2.921 40 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 40 N C -0.689 174.844 175.510 0.038 0.000 1.118 40 N CA 0.263 53.333 53.050 0.033 0.000 0.740 40 N CB -2.327 36.172 38.487 0.020 0.000 1.091 40 N HN 0.762 nan 8.380 nan 0.000 0.553 41 C N 0.799 120.127 119.300 0.047 0.000 2.463 41 C HA 0.545 5.004 4.460 -0.000 0.000 0.380 41 C C 1.525 176.654 174.990 0.231 0.000 1.264 41 C CA -1.133 57.929 59.018 0.073 0.000 2.161 41 C CB 0.779 28.457 27.740 -0.102 0.000 2.515 41 C HN 0.257 nan 8.230 nan 0.000 0.565 42 V N 1.904 121.954 119.914 0.228 0.000 2.455 42 V HA 0.367 4.487 4.120 -0.000 0.000 0.273 42 V C -0.071 176.179 176.094 0.261 0.000 1.045 42 V CA -0.213 62.212 62.300 0.209 0.000 0.976 42 V CB 0.156 32.063 31.823 0.140 0.000 0.993 42 V HN 0.835 nan 8.190 nan 0.000 0.475 43 K N 5.545 126.013 120.400 0.112 0.000 2.201 43 K HA 0.499 4.819 4.320 -0.000 0.000 0.278 43 K C -0.238 176.307 176.600 -0.093 0.000 1.027 43 K CA -0.769 55.419 56.287 -0.165 0.000 0.909 43 K CB 1.086 33.460 32.500 -0.211 0.000 1.062 43 K HN 0.687 nan 8.250 nan 0.000 0.465 44 M N 3.161 122.682 119.600 -0.132 0.000 2.250 44 M HA 0.163 4.643 4.480 -0.000 0.000 0.344 44 M C -0.204 176.038 176.300 -0.097 0.000 1.150 44 M CA -0.893 54.359 55.300 -0.080 0.000 1.147 44 M CB 0.217 32.757 32.600 -0.099 0.000 1.498 44 M HN 0.356 nan 8.290 nan 0.000 0.461 45 L N 4.613 125.797 121.223 -0.066 0.000 2.288 45 L HA 0.364 4.704 4.340 -0.000 0.000 0.283 45 L C -0.333 176.504 176.870 -0.055 0.000 1.072 45 L CA -0.078 54.740 54.840 -0.037 0.000 0.862 45 L CB -0.293 41.754 42.059 -0.021 0.000 1.245 45 L HN 0.944 nan 8.230 nan 0.000 0.432 46 C N 0.456 119.721 119.300 -0.057 0.000 3.017 46 C HA 0.745 5.205 4.460 -0.000 0.000 0.380 46 C C 1.804 176.813 174.990 0.031 0.000 1.583 46 C CA 0.168 59.131 59.018 -0.092 0.000 1.616 46 C CB 1.173 28.772 27.740 -0.236 0.000 2.145 46 C HN 0.759 nan 8.230 nan 0.000 0.466 47 T N -3.604 110.947 114.554 -0.006 0.000 3.057 47 T HA 0.129 4.479 4.350 -0.000 0.000 0.254 47 T C 0.649 175.449 174.700 0.166 0.000 1.094 47 T CA 1.201 63.345 62.100 0.073 0.000 1.088 47 T CB -0.689 68.189 68.868 0.016 0.000 0.934 47 T HN 0.926 nan 8.240 nan 0.000 0.497 48 H N 1.203 120.248 119.070 -0.042 0.000 2.886 48 H HA -0.128 4.428 4.556 -0.000 0.000 0.294 48 H C 0.447 175.764 175.328 -0.019 0.000 1.246 48 H CA 1.112 57.141 56.048 -0.031 0.000 1.142 48 H CB -2.164 27.579 29.762 -0.031 0.000 1.358 48 H HN 0.730 nan 8.280 nan 0.000 0.406 49 T N -2.867 111.699 114.554 0.019 0.000 3.231 49 T HA 0.402 4.752 4.350 -0.000 0.000 0.292 49 T C 1.077 175.772 174.700 -0.009 0.000 1.001 49 T CA 0.222 62.331 62.100 0.016 0.000 0.920 49 T CB 0.874 69.749 68.868 0.013 0.000 1.140 49 T HN 0.486 nan 8.240 nan 0.000 0.525 50 G N 1.247 110.028 108.800 -0.032 0.000 2.580 50 G HA2 0.387 4.346 3.960 -0.000 0.000 0.278 50 G HA3 0.387 4.346 3.960 -0.000 0.000 0.278 50 G C 1.234 176.127 174.900 -0.012 0.000 1.212 50 G CA 0.102 45.181 45.100 -0.035 0.000 0.939 50 G HN 0.325 nan 8.290 nan 0.000 0.513 51 T N -3.153 111.395 114.554 -0.010 0.000 2.849 51 T HA 0.099 4.449 4.350 -0.000 0.000 0.270 51 T C 1.995 176.703 174.700 0.014 0.000 1.066 51 T CA 1.528 63.629 62.100 0.001 0.000 1.130 51 T CB -0.439 68.427 68.868 -0.004 0.000 0.864 51 T HN 2.242 nan 8.240 nan 0.000 0.481 52 G N 0.639 109.449 108.800 0.016 0.000 2.157 52 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.248 52 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.248 52 G C -0.139 174.791 174.900 0.051 0.000 0.979 52 G CA 0.153 45.281 45.100 0.046 0.000 0.650 52 G HN 0.735 nan 8.290 nan 0.000 0.529 53 Q N -0.404 119.402 119.800 0.009 0.000 2.394 53 Q HA 0.601 4.941 4.340 -0.000 0.000 0.248 53 Q C 1.833 177.783 176.000 -0.085 0.000 0.992 53 Q CA 0.106 55.881 55.803 -0.047 0.000 0.888 53 Q CB 0.988 29.692 28.738 -0.056 0.000 1.257 53 Q HN 0.557 nan 8.270 nan 0.000 0.462 54 A N 3.376 126.008 122.820 -0.314 0.000 1.849 54 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 54 A C 0.753 178.248 177.584 -0.149 0.000 1.202 54 A CA 1.349 53.064 52.037 -0.538 0.000 0.629 54 A CB -0.114 17.900 19.000 -1.642 0.000 0.834 54 A HN 0.686 nan 8.150 nan 0.000 0.447 55 I N 0.262 120.732 120.570 -0.166 0.000 2.439 55 I HA 0.370 4.539 4.170 -0.000 0.000 0.285 55 I C -0.254 175.861 176.117 -0.004 0.000 1.021 55 I CA -0.276 61.008 61.300 -0.028 0.000 1.091 55 I CB 2.181 40.154 38.000 -0.045 0.000 1.242 55 I HN 0.330 nan 8.210 nan 0.000 0.439 56 T N 1.318 115.913 114.554 0.068 0.000 2.907 56 T HA 0.383 4.732 4.350 -0.000 0.000 0.290 56 T C 0.852 175.648 174.700 0.160 0.000 1.066 56 T CA -0.629 61.520 62.100 0.082 0.000 1.012 56 T CB 1.910 70.820 68.868 0.071 0.000 1.184 56 T HN 0.312 nan 8.240 nan 0.000 0.522 57 V N -1.579 118.415 119.914 0.134 0.000 3.306 57 V HA 0.293 4.413 4.120 -0.000 0.000 0.264 57 V C 0.737 177.015 176.094 0.305 0.000 1.149 57 V CA 1.008 63.413 62.300 0.175 0.000 1.143 57 V CB -1.609 30.267 31.823 0.089 0.000 0.767 57 V HN 1.250 nan 8.190 nan 0.000 0.476 58 T N -3.499 111.176 114.554 0.202 0.000 2.900 58 T HA 0.593 4.942 4.350 -0.000 0.000 0.303 58 T C -3.392 171.183 174.700 -0.207 0.000 1.142 58 T CA -2.079 59.983 62.100 -0.063 0.000 1.007 58 T CB 1.752 70.575 68.868 -0.076 0.000 1.156 58 T HN 0.022 nan 8.240 nan 0.000 0.490 59 P HA 0.171 nan 4.420 nan 0.000 0.260 59 P C 0.032 177.222 177.300 -0.183 0.000 1.172 59 P CA 0.317 63.198 63.100 -0.364 0.000 0.760 59 P CB 0.240 31.681 31.700 -0.432 0.000 0.773 60 E N 1.537 121.673 120.200 -0.106 0.000 2.968 60 E HA 0.200 4.550 4.350 -0.000 0.000 0.202 60 E C 0.215 176.765 176.600 -0.083 0.000 0.979 60 E CA -0.417 55.937 56.400 -0.077 0.000 1.192 60 E CB 0.627 30.311 29.700 -0.026 0.000 1.059 60 E HN 0.397 nan 8.360 nan 0.000 0.470 61 A N 1.944 124.668 122.820 -0.160 0.000 2.483 61 A HA 0.222 4.542 4.320 -0.000 0.000 0.238 61 A C 0.736 178.238 177.584 -0.137 0.000 1.070 61 A CA -0.077 51.853 52.037 -0.178 0.000 0.770 61 A CB 0.078 18.845 19.000 -0.389 0.000 1.008 61 A HN 0.303 nan 8.150 nan 0.000 0.497 62 N N 1.156 119.846 118.700 -0.017 0.000 2.786 62 N HA 0.318 5.058 4.740 -0.000 0.000 0.315 62 N C 0.710 176.303 175.510 0.139 0.000 1.359 62 N CA -0.456 52.620 53.050 0.044 0.000 0.846 62 N CB 0.017 38.538 38.487 0.056 0.000 1.117 62 N HN 0.352 nan 8.380 nan 0.000 0.541 63 M N -0.329 119.344 119.600 0.123 0.000 2.419 63 M HA 0.055 4.535 4.480 -0.000 0.000 0.264 63 M C -0.207 176.159 176.300 0.109 0.000 1.082 63 M CA 1.034 56.408 55.300 0.124 0.000 1.119 63 M CB -0.850 31.789 32.600 0.064 0.000 1.398 63 M HN 0.507 nan 8.290 nan 0.000 0.453 64 D N 0.485 120.947 120.400 0.103 0.000 2.388 64 D HA 0.162 4.802 4.640 -0.000 0.000 0.221 64 D C 0.316 176.668 176.300 0.087 0.000 1.133 64 D CA 0.191 54.243 54.000 0.087 0.000 0.831 64 D CB 0.574 41.427 40.800 0.089 0.000 0.962 64 D HN 0.435 nan 8.370 nan 0.000 0.502 65 Q N -0.111 119.758 119.800 0.114 0.000 2.668 65 Q HA 0.490 4.830 4.340 -0.000 0.000 0.298 65 Q C -0.528 175.525 176.000 0.088 0.000 1.071 65 Q CA -0.924 54.923 55.803 0.074 0.000 0.789 65 Q CB 2.181 30.954 28.738 0.058 0.000 1.497 65 Q HN -0.174 nan 8.270 nan 0.000 0.460 66 E N 0.379 120.576 120.200 -0.005 0.000 2.343 66 E HA 0.498 4.848 4.350 -0.000 0.000 0.270 66 E C -1.385 175.061 176.600 -0.256 0.000 0.895 66 E CA -0.555 55.758 56.400 -0.144 0.000 0.767 66 E CB 2.424 31.979 29.700 -0.241 0.000 1.248 66 E HN 0.425 nan 8.360 nan 0.000 0.440 67 S N 1.563 117.027 115.700 -0.394 0.000 2.449 67 S HA 0.646 5.116 4.470 -0.000 0.000 0.310 67 S C -0.760 173.638 174.600 -0.337 0.000 1.096 67 S CA -0.581 57.483 58.200 -0.226 0.000 1.095 67 S CB 0.279 63.371 63.200 -0.178 0.000 1.007 67 S HN 0.252 nan 8.310 nan 0.000 0.474 68 F N 0.812 120.827 119.950 0.109 0.000 2.522 68 F HA 0.590 5.117 4.527 -0.000 0.000 0.324 68 F C 1.064 176.955 175.800 0.153 0.000 1.077 68 F CA -0.871 57.193 58.000 0.108 0.000 0.944 68 F CB 1.175 40.212 39.000 0.061 0.000 1.175 68 F HN 0.644 nan 8.300 nan 0.000 0.468 69 G N 0.927 109.920 108.800 0.322 0.000 2.343 69 G HA2 0.345 4.304 3.960 -0.000 0.000 0.254 69 G HA3 0.345 4.304 3.960 -0.000 0.000 0.254 69 G C 0.916 175.865 174.900 0.082 0.000 1.277 69 G CA 0.022 45.217 45.100 0.159 0.000 0.909 69 G HN 0.974 nan 8.290 nan 0.000 0.502 70 G N 2.853 111.621 108.800 -0.054 0.000 2.672 70 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.218 70 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.218 70 G C 2.129 177.031 174.900 0.003 0.000 1.238 70 G CA 1.962 47.049 45.100 -0.020 0.000 0.791 70 G HN 1.165 nan 8.290 nan 0.000 0.606 71 A N 0.351 123.162 122.820 -0.014 0.000 1.915 71 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 71 A C 2.673 180.253 177.584 -0.007 0.000 1.198 71 A CA 2.828 54.867 52.037 0.003 0.000 0.647 71 A CB -1.053 17.959 19.000 0.019 0.000 0.825 71 A HN 0.432 nan 8.150 nan 0.000 0.456 72 S N -1.558 114.149 115.700 0.012 0.000 2.423 72 S HA -0.238 4.231 4.470 -0.000 0.000 0.238 72 S C 1.589 176.154 174.600 -0.057 0.000 1.028 72 S CA 1.581 59.782 58.200 0.002 0.000 1.000 72 S CB -0.635 62.606 63.200 0.069 0.000 0.797 72 S HN 0.765 nan 8.310 nan 0.000 0.487 73 C N -0.128 119.141 119.300 -0.052 0.000 3.065 73 C HA 0.355 4.815 4.460 -0.000 0.000 0.285 73 C C 1.448 176.387 174.990 -0.084 0.000 1.257 73 C CA -1.530 57.429 59.018 -0.097 0.000 1.691 73 C CB -1.338 26.355 27.740 -0.077 0.000 2.089 73 C HN 0.710 nan 8.230 nan 0.000 0.630 74 c N 2.852 121.422 118.600 -0.050 0.000 2.383 74 c HA 0.390 4.960 4.570 -0.000 0.000 0.350 74 c C 1.930 175.944 174.090 -0.127 0.000 1.173 74 c CA -0.512 55.804 56.329 -0.021 0.000 1.645 74 c CB -1.686 40.857 42.510 0.055 0.000 2.221 74 c HN 0.653 nan 8.230 nan 0.000 0.528 75 L N 5.692 126.756 121.223 -0.264 0.000 2.051 75 L HA -0.141 4.199 4.340 -0.000 0.000 0.214 75 L C 1.806 178.361 176.870 -0.526 0.000 1.076 75 L CA 2.327 56.871 54.840 -0.493 0.000 0.758 75 L CB -0.751 40.893 42.059 -0.691 0.000 0.890 75 L HN 0.846 nan 8.230 nan 0.000 0.433 76 Y N -1.820 118.327 120.300 -0.254 0.000 2.242 76 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 76 Y C 2.647 178.326 175.900 -0.369 0.000 1.137 76 Y CA 1.288 59.161 58.100 -0.379 0.000 1.181 76 Y CB -1.085 37.049 38.460 -0.544 0.000 0.989 76 Y HN 0.269 nan 8.280 nan 0.000 0.527 77 c N -0.393 118.164 118.600 -0.071 0.000 2.446 77 c HA -0.038 4.531 4.570 -0.000 0.000 0.279 77 c C 2.551 176.467 174.090 -0.290 0.000 1.366 77 c CA 0.312 56.587 56.329 -0.091 0.000 1.763 77 c CB -0.668 41.846 42.510 0.007 0.000 1.929 77 c HN 0.423 nan 8.230 nan 0.000 0.509 78 R N -0.060 120.243 120.500 -0.327 0.000 2.153 78 R HA 0.021 4.361 4.340 -0.000 0.000 0.218 78 R C 1.735 177.701 176.300 -0.556 0.000 1.072 78 R CA 0.889 56.744 56.100 -0.409 0.000 0.990 78 R CB -0.703 29.409 30.300 -0.314 0.000 0.889 78 R HN 0.502 nan 8.270 nan 0.000 0.452 79 C N -0.690 118.318 119.300 -0.487 0.000 2.673 79 C HA 0.157 4.617 4.460 -0.000 0.000 0.264 79 C C 0.153 174.965 174.990 -0.297 0.000 1.304 79 C CA -0.330 58.448 59.018 -0.399 0.000 1.727 79 C CB -0.781 26.734 27.740 -0.375 0.000 1.932 79 C HN 0.552 nan 8.230 nan 0.000 0.563 80 H N 0.454 119.433 119.070 -0.153 0.000 2.882 80 H HA -0.137 4.419 4.556 -0.000 0.000 0.314 80 H C -0.186 175.056 175.328 -0.143 0.000 1.270 80 H CA 1.431 57.415 56.048 -0.106 0.000 1.165 80 H CB -2.138 27.581 29.762 -0.073 0.000 1.436 80 H HN 0.652 nan 8.280 nan 0.000 0.431 81 I N -2.945 117.539 120.570 -0.144 0.000 3.042 81 I HA 0.523 4.693 4.170 -0.000 0.000 0.310 81 I C 0.430 176.356 176.117 -0.318 0.000 1.117 81 I CA -1.236 59.959 61.300 -0.175 0.000 1.003 81 I CB 2.041 39.925 38.000 -0.193 0.000 1.228 81 I HN -0.282 nan 8.210 nan 0.000 0.443 82 D N 1.136 121.404 120.400 -0.219 0.000 2.325 82 D HA 0.166 4.805 4.640 -0.000 0.000 0.237 82 D C -0.575 175.386 176.300 -0.565 0.000 1.328 82 D CA 0.582 54.445 54.000 -0.228 0.000 0.918 82 D CB 0.220 40.989 40.800 -0.051 0.000 1.156 82 D HN 0.569 nan 8.370 nan 0.000 0.485 83 H N -1.140 117.749 119.070 -0.301 0.000 2.679 83 H HA 0.291 4.847 4.556 -0.000 0.000 0.367 83 H C -1.338 173.731 175.328 -0.431 0.000 1.162 83 H CA -1.207 54.514 56.048 -0.545 0.000 1.181 83 H CB 1.008 30.432 29.762 -0.564 0.000 1.693 83 H HN 0.153 nan 8.280 nan 0.000 0.538 84 P HA 0.021 nan 4.420 nan 0.000 0.208 84 P C -0.528 176.680 177.300 -0.155 0.000 1.100 84 P CA 0.043 62.992 63.100 -0.251 0.000 0.673 84 P CB 0.322 31.867 31.700 -0.258 0.000 0.690 90 c N 3.653 121.787 118.600 -0.776 0.000 1.279 90 c HA -0.092 4.478 4.570 -0.000 0.000 0.485 90 c C 1.250 175.276 174.090 -0.107 0.000 1.403 90 c CA 0.964 57.117 56.329 -0.293 0.000 1.738 90 c CB -1.493 40.942 42.510 -0.125 0.000 3.179 90 c HN 0.662 nan 8.230 nan 0.000 0.591 91 D N 2.761 123.116 120.400 -0.074 0.000 2.378 91 D HA -0.075 4.565 4.640 -0.000 0.000 0.227 91 D C 1.266 177.557 176.300 -0.015 0.000 1.012 91 D CA 0.776 54.755 54.000 -0.034 0.000 0.905 91 D CB -0.094 40.691 40.800 -0.024 0.000 0.895 91 D HN 0.721 nan 8.370 nan 0.000 0.532 92 L N -0.903 120.314 121.223 -0.011 0.000 2.425 92 L HA 0.137 4.477 4.340 -0.000 0.000 0.215 92 L C 1.330 178.178 176.870 -0.036 0.000 1.065 92 L CA -0.358 54.480 54.840 -0.003 0.000 0.842 92 L CB -0.051 42.028 42.059 0.033 0.000 1.033 92 L HN -0.145 nan 8.230 nan 0.000 0.474 93 K N 1.031 121.421 120.400 -0.017 0.000 2.430 93 K HA 0.128 4.448 4.320 -0.000 0.000 0.280 93 K C 0.987 177.558 176.600 -0.048 0.000 1.063 93 K CA 1.040 57.324 56.287 -0.004 0.000 1.071 93 K CB 0.166 32.722 32.500 0.094 0.000 0.899 93 K HN 0.288 nan 8.250 nan 0.000 0.473 94 G N 3.331 112.061 108.800 -0.117 0.000 2.258 94 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.233 94 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.233 94 G C -0.018 174.701 174.900 -0.302 0.000 1.006 94 G CA 0.252 45.258 45.100 -0.156 0.000 0.620 94 G HN 0.587 nan 8.290 nan 0.000 0.511 95 K N -0.918 119.295 120.400 -0.312 0.000 2.502 95 K HA 0.733 5.053 4.320 -0.000 0.000 0.252 95 K C -0.833 175.374 176.600 -0.655 0.000 1.043 95 K CA -0.828 55.252 56.287 -0.345 0.000 0.999 95 K CB 0.845 33.291 32.500 -0.091 0.000 1.343 95 K HN 0.134 nan 8.250 nan 0.000 0.513 96 Y N -0.371 119.959 120.300 0.050 0.000 2.462 96 Y HA 0.364 4.914 4.550 -0.000 0.000 0.346 96 Y C -0.649 175.313 175.900 0.103 0.000 0.976 96 Y CA -1.136 57.006 58.100 0.070 0.000 1.044 96 Y CB 1.808 40.288 38.460 0.033 0.000 1.230 96 Y HN 0.030 nan 8.280 nan 0.000 0.455 97 V N 3.154 123.242 119.914 0.290 0.000 2.370 97 V HA 0.364 4.484 4.120 -0.000 0.000 0.283 97 V C -0.632 175.673 176.094 0.351 0.000 1.023 97 V CA -0.959 61.536 62.300 0.324 0.000 0.857 97 V CB 1.223 33.253 31.823 0.344 0.000 0.985 97 V HN 0.625 nan 8.190 nan 0.000 0.443 98 Q N 4.132 124.134 119.800 0.337 0.000 2.256 98 Q HA 0.664 5.004 4.340 -0.000 0.000 0.254 98 Q C -0.774 175.419 176.000 0.322 0.000 0.916 98 Q CA 0.197 56.160 55.803 0.266 0.000 0.932 98 Q CB 1.585 30.444 28.738 0.201 0.000 1.207 98 Q HN 0.671 nan 8.270 nan 0.000 0.426 99 I N 4.053 124.690 120.570 0.110 0.000 2.533 99 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 99 I C -2.355 173.607 176.117 -0.259 0.000 1.056 99 I CA -2.662 58.485 61.300 -0.256 0.000 1.057 99 I CB 2.549 40.390 38.000 -0.265 0.000 1.240 99 I HN 0.361 nan 8.210 nan 0.000 0.423 100 P HA 0.010 nan 4.420 nan 0.000 0.264 100 P C 0.594 177.806 177.300 -0.147 0.000 1.183 100 P CA 0.283 63.265 63.100 -0.197 0.000 0.763 100 P CB 0.510 32.086 31.700 -0.207 0.000 0.807 101 T N 0.642 115.177 114.554 -0.031 0.000 2.833 101 T HA -0.165 4.184 4.350 -0.000 0.000 0.269 101 T C 1.718 176.412 174.700 -0.009 0.000 1.054 101 T CA 2.159 64.256 62.100 -0.004 0.000 1.135 101 T CB -0.948 67.930 68.868 0.018 0.000 0.869 101 T HN 0.599 nan 8.240 nan 0.000 0.466 102 T N -0.748 113.806 114.554 -0.000 0.000 2.977 102 T HA -0.094 4.255 4.350 -0.000 0.000 0.271 102 T C 1.831 176.528 174.700 -0.005 0.000 1.105 102 T CA 1.031 63.143 62.100 0.020 0.000 1.116 102 T CB -0.856 68.052 68.868 0.066 0.000 0.878 102 T HN 0.506 nan 8.240 nan 0.000 0.509 103 C N 0.941 120.190 119.300 -0.086 0.000 3.336 103 C HA 0.739 5.198 4.460 -0.000 0.000 0.291 103 C C 2.642 177.540 174.990 -0.154 0.000 1.363 103 C CA -0.726 58.214 59.018 -0.131 0.000 1.737 103 C CB -0.898 26.677 27.740 -0.276 0.000 2.274 103 C HN 0.668 nan 8.230 nan 0.000 0.663 104 A N 2.530 125.302 122.820 -0.081 0.000 2.276 104 A HA -0.133 4.187 4.320 -0.000 0.000 0.205 104 A C 1.458 179.069 177.584 0.045 0.000 1.234 104 A CA 1.546 53.614 52.037 0.051 0.000 0.797 104 A CB -0.734 18.390 19.000 0.207 0.000 0.769 104 A HN 0.835 nan 8.150 nan 0.000 0.491 105 N N -1.343 117.351 118.700 -0.010 0.000 2.325 105 N HA 0.106 4.846 4.740 -0.000 0.000 0.182 105 N C 0.014 175.513 175.510 -0.020 0.000 1.088 105 N CA 0.636 53.689 53.050 0.004 0.000 0.879 105 N CB 0.197 38.694 38.487 0.016 0.000 0.983 105 N HN 0.241 nan 8.380 nan 0.000 0.471 106 D N -0.668 119.704 120.400 -0.048 0.000 2.735 106 D HA 0.300 4.939 4.640 -0.000 0.000 0.291 106 D C -2.159 174.103 176.300 -0.064 0.000 1.205 106 D CA -1.928 52.064 54.000 -0.014 0.000 0.777 106 D CB 0.921 41.754 40.800 0.054 0.000 1.234 106 D HN -0.149 nan 8.370 nan 0.000 0.520 107 P HA -0.150 nan 4.420 nan 0.000 0.215 107 P C 1.657 178.869 177.300 -0.146 0.000 1.157 107 P CA 0.620 63.506 63.100 -0.356 0.000 0.868 107 P CB 0.411 31.579 31.700 -0.887 0.000 0.788 108 V N 0.107 119.937 119.914 -0.140 0.000 2.252 108 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 108 V C 2.589 178.684 176.094 0.001 0.000 1.056 108 V CA 2.639 64.869 62.300 -0.116 0.000 1.022 108 V CB -1.962 29.715 31.823 -0.244 0.000 0.641 108 V HN 0.197 nan 8.190 nan 0.000 0.445 109 G N -1.549 107.355 108.800 0.173 0.000 2.422 109 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 109 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 109 G C 1.543 176.486 174.900 0.071 0.000 1.140 109 G CA 0.714 45.967 45.100 0.256 0.000 0.775 109 G HN 0.475 nan 8.290 nan 0.000 0.545 110 F N 2.752 122.629 119.950 -0.123 0.000 2.126 110 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 110 F C 3.015 178.626 175.800 -0.314 0.000 1.096 110 F CA 2.321 60.160 58.000 -0.269 0.000 1.255 110 F CB -0.363 38.403 39.000 -0.390 0.000 0.997 110 F HN 0.209 nan 8.300 nan 0.000 0.479 111 T N -1.466 113.078 114.554 -0.017 0.000 2.962 111 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 111 T C 1.984 176.699 174.700 0.026 0.000 1.088 111 T CA 1.421 63.542 62.100 0.035 0.000 1.127 111 T CB -0.708 68.289 68.868 0.214 0.000 0.883 111 T HN 0.393 nan 8.240 nan 0.000 0.493 112 L N -0.242 120.975 121.223 -0.010 0.000 2.127 112 L HA 0.217 4.557 4.340 -0.000 0.000 0.203 112 L C 3.209 180.062 176.870 -0.029 0.000 1.080 112 L CA 0.817 55.670 54.840 0.021 0.000 0.768 112 L CB -0.240 41.847 42.059 0.047 0.000 0.924 112 L HN 0.112 nan 8.230 nan 0.000 0.444 113 R N -0.395 120.032 120.500 -0.121 0.000 2.193 113 R HA 0.041 4.381 4.340 -0.000 0.000 0.213 113 R C 0.327 176.506 176.300 -0.203 0.000 1.055 113 R CA 0.338 56.347 56.100 -0.152 0.000 0.995 113 R CB -0.046 30.143 30.300 -0.184 0.000 0.893 113 R HN 0.414 nan 8.270 nan 0.000 0.459 114 N N 0.045 118.540 118.700 -0.341 0.000 2.483 114 N HA 0.230 4.970 4.740 -0.000 0.000 0.285 114 N C -0.684 174.934 175.510 0.181 0.000 1.210 114 N CA -0.078 52.831 53.050 -0.235 0.000 0.931 114 N CB 1.993 39.972 38.487 -0.846 0.000 1.220 114 N HN -0.221 nan 8.380 nan 0.000 0.542 115 T N 0.272 115.025 114.554 0.332 0.000 2.876 115 T HA 0.345 4.695 4.350 -0.000 0.000 0.289 115 T C -0.380 174.491 174.700 0.285 0.000 1.014 115 T CA -0.485 61.794 62.100 0.299 0.000 0.986 115 T CB 1.767 70.722 68.868 0.146 0.000 1.021 115 T HN 0.059 nan 8.240 nan 0.000 0.458 116 V N 2.278 122.210 119.914 0.030 0.000 2.465 116 V HA 0.245 4.365 4.120 -0.000 0.000 0.279 116 V C 0.885 176.939 176.094 -0.066 0.000 1.045 116 V CA -0.950 61.239 62.300 -0.184 0.000 0.938 116 V CB 1.060 32.666 31.823 -0.363 0.000 0.986 116 V HN 1.106 nan 8.190 nan 0.000 0.467 117 C N 5.629 124.903 119.300 -0.045 0.000 2.651 117 C HA 0.155 4.614 4.460 -0.000 0.000 0.410 117 C C 2.192 177.160 174.990 -0.036 0.000 1.372 117 C CA 0.376 59.386 59.018 -0.013 0.000 1.707 117 C CB -0.276 27.470 27.740 0.009 0.000 2.501 117 C HN 1.120 nan 8.230 nan 0.000 0.598 118 T N 2.782 117.322 114.554 -0.023 0.000 3.051 118 T HA -0.084 4.265 4.350 -0.000 0.000 0.269 118 T C 1.243 175.930 174.700 -0.022 0.000 1.127 118 T CA 1.655 63.739 62.100 -0.026 0.000 1.107 118 T CB -0.153 68.706 68.868 -0.015 0.000 0.898 118 T HN 0.623 nan 8.240 nan 0.000 0.517 119 V N -0.455 119.450 119.914 -0.015 0.000 2.627 119 V HA 0.082 4.202 4.120 -0.000 0.000 0.239 119 V C 2.875 178.961 176.094 -0.013 0.000 1.077 119 V CA 0.569 62.862 62.300 -0.010 0.000 1.103 119 V CB -0.288 31.534 31.823 -0.002 0.000 0.802 119 V HN 0.640 nan 8.190 nan 0.000 0.482 120 C N 0.633 119.926 119.300 -0.011 0.000 2.476 120 C HA 0.217 4.677 4.460 -0.000 0.000 0.278 120 C C 2.361 177.333 174.990 -0.030 0.000 1.274 120 C CA 1.290 60.303 59.018 -0.009 0.000 1.713 120 C CB -0.671 27.073 27.740 0.007 0.000 2.039 120 C HN 0.944 nan 8.230 nan 0.000 0.484 121 G N -0.510 108.255 108.800 -0.058 0.000 2.175 121 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 121 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 121 G C 0.090 174.892 174.900 -0.163 0.000 0.982 121 G CA 0.541 45.579 45.100 -0.102 0.000 0.641 121 G HN 0.547 nan 8.290 nan 0.000 0.527 122 M N -0.805 118.729 119.600 -0.110 0.000 2.654 122 M HA 0.564 5.043 4.480 -0.000 0.000 0.310 122 M C 0.034 176.302 176.300 -0.053 0.000 1.211 122 M CA -0.983 54.257 55.300 -0.100 0.000 0.947 122 M CB 1.091 33.715 32.600 0.040 0.000 1.647 122 M HN 0.152 nan 8.290 nan 0.000 0.481 123 W N 1.536 122.940 121.300 0.174 0.000 2.264 123 W HA 0.114 4.774 4.660 -0.000 0.000 0.331 123 W C 0.271 176.925 176.519 0.224 0.000 1.364 123 W CA -0.182 57.300 57.345 0.228 0.000 1.253 123 W CB 0.054 29.730 29.460 0.360 0.000 1.215 123 W HN 0.340 nan 8.180 nan 0.000 0.561 124 K N 1.946 122.619 120.400 0.455 0.000 2.412 124 K HA 0.280 4.600 4.320 -0.000 0.000 0.281 124 K C 0.958 177.727 176.600 0.282 0.000 1.027 124 K CA 1.271 57.722 56.287 0.274 0.000 0.989 124 K CB 0.442 33.059 32.500 0.195 0.000 0.935 124 K HN 0.653 nan 8.250 nan 0.000 0.475 125 G N 2.734 111.605 108.800 0.118 0.000 2.184 125 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 125 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 125 G C -0.211 174.512 174.900 -0.294 0.000 0.975 125 G CA 0.455 45.490 45.100 -0.108 0.000 0.642 125 G HN 0.569 nan 8.290 nan 0.000 0.536 126 Y N -0.585 119.845 120.300 0.216 0.000 2.512 126 Y HA 0.487 5.037 4.550 -0.000 0.000 0.326 126 Y C 1.304 177.353 175.900 0.248 0.000 1.008 126 Y CA -0.070 58.176 58.100 0.243 0.000 1.139 126 Y CB 1.083 39.746 38.460 0.337 0.000 1.137 126 Y HN 0.893 nan 8.280 nan 0.000 0.630 127 G N -0.853 108.102 108.800 0.259 0.000 2.352 127 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.204 127 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.204 127 G C 0.266 175.251 174.900 0.141 0.000 1.004 127 G CA -0.402 44.816 45.100 0.196 0.000 0.648 127 G HN 0.506 nan 8.290 nan 0.000 0.491 128 C N 2.106 121.499 119.300 0.154 0.000 2.657 128 C HA 0.590 5.050 4.460 -0.000 0.000 0.420 128 C C 1.687 176.718 174.990 0.068 0.000 1.323 128 C CA 1.355 60.434 59.018 0.102 0.000 1.894 128 C CB -0.724 27.082 27.740 0.112 0.000 2.681 128 C HN 1.803 nan 8.230 nan 0.000 0.613 129 S N 0.000 115.729 115.700 0.048 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.221 58.200 0.035 0.000 1.107 129 S CB 0.000 63.218 63.200 0.029 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517