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_E 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 0.000 177.597 177.584 0.022 0.000 1.274 9 A CA 0.000 52.057 52.037 0.034 0.000 0.836 9 A CB 0.000 19.014 19.000 0.024 0.000 0.831 10 N N 0.709 119.411 118.700 0.004 0.000 2.396 10 N HA -0.033 4.706 4.740 -0.001 0.000 0.180 10 N C 1.627 177.109 175.510 -0.047 0.000 1.028 10 N CA 1.534 54.566 53.050 -0.031 0.000 0.893 10 N CB -0.145 38.320 38.487 -0.036 0.000 0.967 10 N HN 0.434 nan 8.380 nan 0.000 0.440 11 S N 0.314 116.005 115.700 -0.015 0.000 2.368 11 S HA -0.063 4.407 4.470 -0.001 0.000 0.224 11 S C 2.000 176.604 174.600 0.005 0.000 1.029 11 S CA 1.190 59.388 58.200 -0.003 0.000 0.988 11 S CB -0.339 62.873 63.200 0.019 0.000 0.838 11 S HN 0.390 nan 8.310 nan 0.000 0.462 12 T N 2.233 116.792 114.554 0.009 0.000 2.720 12 T HA -0.094 4.255 4.350 -0.001 0.000 0.268 12 T C 1.924 176.625 174.700 0.002 0.000 1.037 12 T CA 1.543 63.656 62.100 0.022 0.000 1.144 12 T CB -0.457 68.425 68.868 0.024 0.000 0.864 12 T HN 0.229 nan 8.240 nan 0.000 0.444 13 V N 1.233 121.088 119.914 -0.098 0.000 2.346 13 V HA -0.001 4.118 4.120 -0.001 0.000 0.244 13 V C 2.511 178.519 176.094 -0.145 0.000 1.037 13 V CA 1.173 63.327 62.300 -0.243 0.000 1.029 13 V CB -0.727 30.782 31.823 -0.523 0.000 0.663 13 V HN 0.405 nan 8.190 nan 0.000 0.454 14 L N 0.113 121.235 121.223 -0.169 0.000 2.131 14 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 14 L C 2.705 179.480 176.870 -0.158 0.000 1.092 14 L CA 1.733 56.450 54.840 -0.206 0.000 0.759 14 L CB -0.562 41.382 42.059 -0.191 0.000 0.903 14 L HN 0.412 nan 8.230 nan 0.000 0.435 15 S N -0.047 115.632 115.700 -0.036 0.000 2.345 15 S HA -0.200 4.270 4.470 -0.001 0.000 0.219 15 S C 1.981 176.650 174.600 0.115 0.000 1.031 15 S CA 0.981 59.214 58.200 0.056 0.000 0.984 15 S CB -0.340 62.971 63.200 0.185 0.000 0.874 15 S HN 0.396 nan 8.310 nan 0.000 0.451 16 F N 2.208 122.160 119.950 0.004 0.000 2.063 16 F HA -0.222 4.305 4.527 0.000 0.000 0.298 16 F C 2.393 178.183 175.800 -0.016 0.000 1.109 16 F CA 1.899 59.913 58.000 0.024 0.000 1.212 16 F CB -1.119 37.866 39.000 -0.025 0.000 0.973 16 F HN 0.339 nan 8.300 nan 0.000 0.480 17 C N 0.604 119.701 119.300 -0.337 0.000 2.450 17 C HA 0.066 4.526 4.460 -0.001 0.000 0.279 17 C C 3.160 177.903 174.990 -0.410 0.000 1.335 17 C CA 0.752 59.494 59.018 -0.460 0.000 1.749 17 C CB -1.897 25.655 27.740 -0.314 0.000 1.963 17 C HN 0.687 nan 8.230 nan 0.000 0.501 18 A N 0.422 122.977 122.820 -0.442 0.000 1.917 18 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 18 A C 1.636 178.805 177.584 -0.692 0.000 1.182 18 A CA 1.721 53.373 52.037 -0.640 0.000 0.633 18 A CB -0.765 17.689 19.000 -0.909 0.000 0.819 18 A HN 0.622 nan 8.150 nan 0.000 0.448 19 F N -0.228 119.635 119.950 -0.145 0.000 2.727 19 F HA 0.443 4.970 4.527 -0.001 0.000 0.302 19 F C 1.363 177.076 175.800 -0.145 0.000 1.097 19 F CA -0.081 57.850 58.000 -0.116 0.000 1.330 19 F CB -0.021 38.934 39.000 -0.076 0.000 1.084 19 F HN 0.187 nan 8.300 nan 0.000 0.578 20 A N 0.745 123.482 122.820 -0.137 0.000 2.440 20 A HA 0.319 4.638 4.320 -0.001 0.000 0.251 20 A C 1.529 179.058 177.584 -0.091 0.000 1.089 20 A CA -0.022 51.912 52.037 -0.171 0.000 0.779 20 A CB 0.350 19.143 19.000 -0.346 0.000 1.022 20 A HN 0.306 nan 8.150 nan 0.000 0.492 21 V N -0.700 119.186 119.914 -0.048 0.000 3.026 21 V HA -0.005 4.114 4.120 -0.001 0.000 0.265 21 V C 0.461 176.543 176.094 -0.020 0.000 1.121 21 V CA 2.037 64.325 62.300 -0.021 0.000 1.142 21 V CB -0.531 31.289 31.823 -0.006 0.000 0.730 21 V HN 0.779 nan 8.190 nan 0.000 0.503 22 D N -0.247 120.130 120.400 -0.039 0.000 2.429 22 D HA 0.326 4.965 4.640 -0.001 0.000 0.255 22 D C -2.125 174.144 176.300 -0.052 0.000 1.257 22 D CA -1.628 52.362 54.000 -0.016 0.000 0.890 22 D CB 1.855 42.654 40.800 -0.000 0.000 1.267 22 D HN 0.098 nan 8.370 nan 0.000 0.521 23 P HA -0.155 nan 4.420 nan 0.000 0.216 23 P C 1.251 178.480 177.300 -0.119 0.000 1.153 23 P CA 1.635 64.636 63.100 -0.164 0.000 0.858 23 P CB 0.381 31.948 31.700 -0.222 0.000 0.789 24 A N -0.087 122.705 122.820 -0.046 0.000 1.865 24 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 24 A C 2.303 179.918 177.584 0.052 0.000 1.191 24 A CA 2.251 54.296 52.037 0.012 0.000 0.623 24 A CB -1.346 17.700 19.000 0.077 0.000 0.826 24 A HN 0.131 nan 8.150 nan 0.000 0.444 25 K N -0.427 119.995 120.400 0.038 0.000 2.103 25 K HA -0.096 4.223 4.320 -0.001 0.000 0.207 25 K C 2.115 178.760 176.600 0.075 0.000 1.048 25 K CA 1.220 57.535 56.287 0.046 0.000 0.930 25 K CB -0.338 32.181 32.500 0.033 0.000 0.716 25 K HN 0.395 nan 8.250 nan 0.000 0.444 26 A N 0.529 123.374 122.820 0.041 0.000 1.865 26 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 26 A C 2.077 179.842 177.584 0.302 0.000 1.191 26 A CA 1.643 53.728 52.037 0.079 0.000 0.623 26 A CB -1.114 17.725 19.000 -0.269 0.000 0.826 26 A HN 0.562 nan 8.150 nan 0.000 0.444 27 Y N 0.919 121.252 120.300 0.055 0.000 2.256 27 Y HA -0.208 4.341 4.550 -0.002 0.000 0.288 27 Y C 2.316 178.317 175.900 0.169 0.000 1.155 27 Y CA 1.973 60.134 58.100 0.102 0.000 1.203 27 Y CB -0.351 38.092 38.460 -0.028 0.000 0.980 27 Y HN 0.441 nan 8.280 nan 0.000 0.530 28 K N -0.163 120.285 120.400 0.080 0.000 2.001 28 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 28 K C 1.609 178.213 176.600 0.006 0.000 1.048 28 K CA 1.936 58.202 56.287 -0.034 0.000 0.932 28 K CB -0.225 32.275 32.500 -0.000 0.000 0.715 28 K HN 0.165 nan 8.250 nan 0.000 0.437 29 D N -0.169 120.289 120.400 0.097 0.000 2.144 29 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 29 D C 1.683 178.047 176.300 0.108 0.000 0.984 29 D CA 0.946 55.005 54.000 0.098 0.000 0.834 29 D CB -0.410 40.480 40.800 0.151 0.000 0.955 29 D HN 0.327 nan 8.370 nan 0.000 0.465 30 Y N 1.523 121.865 120.300 0.071 0.000 2.128 30 Y HA -0.211 4.338 4.550 -0.001 0.000 0.284 30 Y C 2.061 177.921 175.900 -0.066 0.000 1.154 30 Y CA 1.508 59.622 58.100 0.023 0.000 1.149 30 Y CB -0.454 38.102 38.460 0.160 0.000 0.976 30 Y HN -0.072 nan 8.280 nan 0.000 0.505 31 L N -0.057 121.069 121.223 -0.162 0.000 2.056 31 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 31 L C 2.774 179.503 176.870 -0.234 0.000 1.078 31 L CA 1.085 55.740 54.840 -0.308 0.000 0.749 31 L CB -1.114 40.758 42.059 -0.312 0.000 0.901 31 L HN 0.347 nan 8.230 nan 0.000 0.433 32 A N -0.825 121.905 122.820 -0.149 0.000 2.186 32 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 32 A C 2.105 179.619 177.584 -0.117 0.000 1.159 32 A CA 1.744 53.717 52.037 -0.107 0.000 0.680 32 A CB -0.371 18.593 19.000 -0.060 0.000 0.787 32 A HN 0.406 nan 8.150 nan 0.000 0.467 33 S N -1.752 113.848 115.700 -0.167 0.000 2.575 33 S HA 0.419 4.888 4.470 -0.001 0.000 0.237 33 S C 1.215 175.688 174.600 -0.210 0.000 0.975 33 S CA 0.491 58.593 58.200 -0.164 0.000 0.960 33 S CB 0.284 63.393 63.200 -0.153 0.000 0.822 33 S HN 1.557 nan 8.310 nan 0.000 0.472 34 G N 1.492 110.151 108.800 -0.234 0.000 2.157 34 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.248 34 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.248 34 G C 0.377 175.086 174.900 -0.320 0.000 0.979 34 G CA -0.320 44.648 45.100 -0.220 0.000 0.650 34 G HN 0.814 nan 8.290 nan 0.000 0.529 35 G N -0.545 107.892 108.800 -0.606 0.000 2.491 35 G HA2 0.439 4.398 3.960 -0.001 0.000 0.238 35 G HA3 0.439 4.398 3.960 -0.001 0.000 0.238 35 G C 0.187 174.802 174.900 -0.474 0.000 1.277 35 G CA 0.521 45.036 45.100 -0.976 0.000 0.851 35 G HN 0.660 nan 8.290 nan 0.000 0.573 36 Q N 1.839 121.593 119.800 -0.076 0.000 2.296 36 Q HA 0.214 4.553 4.340 -0.001 0.000 0.262 36 Q C -2.088 174.104 176.000 0.320 0.000 0.981 36 Q CA -1.421 54.446 55.803 0.106 0.000 0.905 36 Q CB 0.790 29.593 28.738 0.109 0.000 1.186 36 Q HN 0.224 nan 8.270 nan 0.000 0.399 37 P HA -0.078 nan 4.420 nan 0.000 0.267 37 P C -0.728 176.728 177.300 0.259 0.000 1.201 37 P CA 0.406 63.690 63.100 0.308 0.000 0.775 37 P CB 0.422 32.214 31.700 0.153 0.000 0.854 38 I N 1.476 122.195 120.570 0.248 0.000 2.598 38 I HA 0.054 4.223 4.170 -0.001 0.000 0.284 38 I C 1.356 177.476 176.117 0.005 0.000 1.140 38 I CA 0.455 61.765 61.300 0.017 0.000 1.420 38 I CB 0.102 37.979 38.000 -0.204 0.000 1.387 38 I HN 0.429 nan 8.210 nan 0.000 0.553 39 T N 1.686 116.242 114.554 0.004 0.000 2.870 39 T HA 0.398 4.748 4.350 -0.001 0.000 0.277 39 T C 0.397 175.099 174.700 0.003 0.000 1.000 39 T CA -0.764 61.342 62.100 0.010 0.000 0.982 39 T CB 1.451 70.339 68.868 0.034 0.000 1.249 39 T HN 0.639 nan 8.240 nan 0.000 0.589 40 N N -0.675 118.044 118.700 0.032 0.000 2.861 40 N HA -0.129 4.610 4.740 -0.001 0.000 0.247 40 N C -0.650 174.893 175.510 0.055 0.000 1.117 40 N CA 0.338 53.413 53.050 0.043 0.000 0.703 40 N CB -2.100 36.401 38.487 0.024 0.000 1.052 40 N HN 0.750 nan 8.380 nan 0.000 0.555 41 C N 0.298 119.652 119.300 0.091 0.000 2.398 41 C HA 0.623 5.083 4.460 -0.001 0.000 0.364 41 C C 1.481 176.615 174.990 0.240 0.000 1.219 41 C CA -1.068 58.033 59.018 0.139 0.000 2.312 41 C CB 1.188 28.980 27.740 0.087 0.000 2.428 41 C HN 0.255 nan 8.230 nan 0.000 0.564 42 V N 0.725 120.770 119.914 0.219 0.000 2.498 42 V HA 0.447 4.567 4.120 -0.001 0.000 0.279 42 V C -0.318 175.864 176.094 0.146 0.000 1.048 42 V CA -0.343 62.053 62.300 0.160 0.000 0.967 42 V CB 0.277 32.167 31.823 0.113 0.000 0.988 42 V HN 0.837 nan 8.190 nan 0.000 0.473 43 K N 5.647 126.051 120.400 0.007 0.000 2.213 43 K HA 0.601 4.920 4.320 -0.001 0.000 0.270 43 K C -0.527 176.010 176.600 -0.105 0.000 1.002 43 K CA -0.710 55.456 56.287 -0.202 0.000 0.868 43 K CB 1.481 33.816 32.500 -0.275 0.000 1.093 43 K HN 0.671 nan 8.250 nan 0.000 0.454 44 M N 3.213 122.748 119.600 -0.108 0.000 2.277 44 M HA 0.213 4.692 4.480 -0.001 0.000 0.350 44 M C -0.241 176.001 176.300 -0.096 0.000 1.180 44 M CA -1.090 54.179 55.300 -0.051 0.000 1.103 44 M CB 0.217 32.810 32.600 -0.012 0.000 1.577 44 M HN 0.399 nan 8.290 nan 0.000 0.459 45 L N 3.561 124.738 121.223 -0.077 0.000 2.385 45 L HA 0.185 4.524 4.340 -0.001 0.000 0.285 45 L C -0.310 176.508 176.870 -0.087 0.000 1.125 45 L CA 0.242 55.034 54.840 -0.080 0.000 0.890 45 L CB 0.348 42.369 42.059 -0.063 0.000 1.251 45 L HN 0.911 nan 8.230 nan 0.000 0.445 46 C N 4.713 123.960 119.300 -0.088 0.000 2.478 46 C HA 0.368 4.828 4.460 -0.001 0.000 0.471 46 C C 0.973 175.929 174.990 -0.055 0.000 1.146 46 C CA -0.471 58.502 59.018 -0.075 0.000 1.532 46 C CB -1.695 26.002 27.740 -0.071 0.000 1.622 46 C HN 0.940 nan 8.230 nan 0.000 0.568 47 T N 2.683 117.191 114.554 -0.077 0.000 2.788 47 T HA 0.156 4.505 4.350 -0.001 0.000 0.333 47 T C 0.420 175.092 174.700 -0.047 0.000 1.090 47 T CA 1.213 63.234 62.100 -0.131 0.000 1.094 47 T CB 0.114 68.838 68.868 -0.240 0.000 0.999 47 T HN 0.918 nan 8.240 nan 0.000 0.549 48 H N -1.253 117.799 119.070 -0.030 0.000 1.452 48 H HA -0.157 4.398 4.556 -0.001 0.000 0.090 48 H C -0.186 175.127 175.328 -0.025 0.000 2.464 48 H CA 0.735 56.767 56.048 -0.025 0.000 1.901 48 H CB -0.785 28.960 29.762 -0.027 0.000 2.257 48 H HN 0.625 nan 8.280 nan 0.000 0.961 49 T N -0.243 114.392 114.554 0.134 0.000 3.105 49 T HA 0.466 4.815 4.350 -0.001 0.000 0.321 49 T C 0.299 175.017 174.700 0.030 0.000 1.135 49 T CA -0.122 62.012 62.100 0.056 0.000 1.053 49 T CB 1.702 70.597 68.868 0.044 0.000 1.133 49 T HN 0.805 nan 8.240 nan 0.000 0.463 50 G N 0.840 109.652 108.800 0.019 0.000 2.508 50 G HA2 0.380 4.339 3.960 -0.001 0.000 0.278 50 G HA3 0.380 4.339 3.960 -0.001 0.000 0.278 50 G C 1.363 176.271 174.900 0.014 0.000 1.389 50 G CA 0.257 45.362 45.100 0.008 0.000 1.050 50 G HN 0.793 nan 8.290 nan 0.000 0.522 51 T N -3.758 110.803 114.554 0.012 0.000 3.055 51 T HA 0.270 4.619 4.350 -0.001 0.000 0.265 51 T C 1.880 176.596 174.700 0.027 0.000 1.111 51 T CA 1.193 63.301 62.100 0.014 0.000 1.118 51 T CB -0.077 68.795 68.868 0.007 0.000 0.909 51 T HN 2.135 nan 8.240 nan 0.000 0.501 52 G N 0.872 109.696 108.800 0.039 0.000 2.176 52 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.253 52 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.253 52 G C 0.042 174.978 174.900 0.059 0.000 0.979 52 G CA -0.024 45.114 45.100 0.063 0.000 0.641 52 G HN 0.642 nan 8.290 nan 0.000 0.530 53 Q N -0.289 119.524 119.800 0.022 0.000 2.479 53 Q HA 0.471 4.810 4.340 -0.001 0.000 0.267 53 Q C 1.702 177.667 176.000 -0.059 0.000 1.071 53 Q CA 0.603 56.389 55.803 -0.030 0.000 0.935 53 Q CB 0.569 29.288 28.738 -0.032 0.000 1.295 53 Q HN 0.658 nan 8.270 nan 0.000 0.476 54 A N 2.545 125.209 122.820 -0.260 0.000 1.872 54 A HA 0.021 4.340 4.320 -0.001 0.000 0.214 54 A C 0.941 178.424 177.584 -0.168 0.000 1.187 54 A CA 0.947 52.683 52.037 -0.502 0.000 0.614 54 A CB 0.200 18.233 19.000 -1.611 0.000 0.826 54 A HN 0.651 nan 8.150 nan 0.000 0.442 55 I N 0.791 121.259 120.570 -0.169 0.000 2.447 55 I HA 0.381 4.550 4.170 -0.001 0.000 0.287 55 I C -0.328 175.796 176.117 0.012 0.000 1.023 55 I CA -0.381 60.905 61.300 -0.024 0.000 1.083 55 I CB 2.179 40.150 38.000 -0.049 0.000 1.245 55 I HN 0.295 nan 8.210 nan 0.000 0.434 56 T N 1.312 115.920 114.554 0.091 0.000 2.887 56 T HA 0.371 4.720 4.350 -0.001 0.000 0.292 56 T C 0.636 175.451 174.700 0.192 0.000 1.087 56 T CA -0.647 61.518 62.100 0.109 0.000 1.009 56 T CB 1.947 70.876 68.868 0.101 0.000 1.203 56 T HN 0.337 nan 8.240 nan 0.000 0.518 57 V N -1.527 118.484 119.914 0.161 0.000 3.623 57 V HA 0.367 4.487 4.120 -0.001 0.000 0.271 57 V C 0.573 176.865 176.094 0.330 0.000 1.248 57 V CA 0.878 63.299 62.300 0.202 0.000 1.156 57 V CB -1.602 30.282 31.823 0.102 0.000 0.870 57 V HN 1.307 nan 8.190 nan 0.000 0.453 58 T N -3.731 110.957 114.554 0.223 0.000 2.885 58 T HA 0.539 4.888 4.350 -0.001 0.000 0.322 58 T C -3.448 171.097 174.700 -0.259 0.000 1.387 58 T CA -1.695 60.312 62.100 -0.153 0.000 1.041 58 T CB 1.623 70.423 68.868 -0.113 0.000 1.287 58 T HN 0.003 nan 8.240 nan 0.000 0.491 59 P HA 0.207 nan 4.420 nan 0.000 0.262 59 P C 0.099 177.335 177.300 -0.108 0.000 1.182 59 P CA 0.262 63.191 63.100 -0.284 0.000 0.761 59 P CB 0.287 31.785 31.700 -0.336 0.000 0.795 60 E N 1.248 121.435 120.200 -0.021 0.000 2.846 60 E HA 0.171 4.520 4.350 -0.001 0.000 0.211 60 E C 0.204 176.817 176.600 0.022 0.000 0.975 60 E CA -0.363 56.039 56.400 0.003 0.000 1.211 60 E CB 0.570 30.282 29.700 0.020 0.000 1.052 60 E HN 0.430 nan 8.360 nan 0.000 0.487 61 A N 1.284 124.114 122.820 0.017 0.000 2.587 61 A HA -0.008 4.311 4.320 -0.001 0.000 0.233 61 A C 0.580 178.179 177.584 0.026 0.000 1.049 61 A CA 0.470 52.522 52.037 0.025 0.000 0.754 61 A CB -0.005 18.991 19.000 -0.006 0.000 0.977 61 A HN 0.213 nan 8.150 nan 0.000 0.509 62 N N 0.659 119.383 118.700 0.039 0.000 2.452 62 N HA 0.282 5.021 4.740 -0.001 0.000 0.296 62 N C 1.173 176.699 175.510 0.027 0.000 1.304 62 N CA -0.823 52.250 53.050 0.039 0.000 0.956 62 N CB 0.053 38.573 38.487 0.055 0.000 1.106 62 N HN 0.624 nan 8.380 nan 0.000 0.555 63 M N 0.464 120.081 119.600 0.029 0.000 2.388 63 M HA 0.001 4.481 4.480 -0.001 0.000 0.265 63 M C 0.019 176.332 176.300 0.023 0.000 1.088 63 M CA 1.261 56.574 55.300 0.021 0.000 1.134 63 M CB -0.468 32.145 32.600 0.023 0.000 1.384 63 M HN 0.414 nan 8.290 nan 0.000 0.447 64 D N 0.532 120.954 120.400 0.036 0.000 2.368 64 D HA 0.155 4.795 4.640 -0.001 0.000 0.218 64 D C 0.239 176.562 176.300 0.038 0.000 1.112 64 D CA 0.231 54.256 54.000 0.042 0.000 0.834 64 D CB 0.588 41.426 40.800 0.064 0.000 0.953 64 D HN 0.429 nan 8.370 nan 0.000 0.505 65 Q N -0.103 119.715 119.800 0.030 0.000 2.544 65 Q HA 0.474 4.814 4.340 -0.001 0.000 0.291 65 Q C -0.519 175.476 176.000 -0.008 0.000 1.068 65 Q CA -0.906 54.911 55.803 0.023 0.000 0.785 65 Q CB 2.340 31.116 28.738 0.063 0.000 1.481 65 Q HN -0.179 nan 8.270 nan 0.000 0.430 66 E N 0.442 120.630 120.200 -0.020 0.000 2.256 66 E HA 0.463 4.813 4.350 -0.001 0.000 0.267 66 E C -1.211 175.296 176.600 -0.156 0.000 0.892 66 E CA -0.578 55.733 56.400 -0.149 0.000 0.775 66 E CB 2.374 31.917 29.700 -0.261 0.000 1.207 66 E HN 0.411 nan 8.360 nan 0.000 0.420 67 S N 1.927 117.480 115.700 -0.245 0.000 2.422 67 S HA 0.508 4.977 4.470 -0.001 0.000 0.308 67 S C -0.634 173.831 174.600 -0.224 0.000 1.097 67 S CA -0.527 57.615 58.200 -0.096 0.000 1.099 67 S CB 0.011 63.193 63.200 -0.029 0.000 0.976 67 S HN 0.230 nan 8.310 nan 0.000 0.471 68 F N 1.010 121.030 119.950 0.117 0.000 2.497 68 F HA 0.608 5.134 4.527 -0.001 0.000 0.331 68 F C 1.197 177.078 175.800 0.134 0.000 1.060 68 F CA -0.842 57.220 58.000 0.103 0.000 0.989 68 F CB 0.840 39.877 39.000 0.062 0.000 1.245 68 F HN 0.574 nan 8.300 nan 0.000 0.486 69 G N 0.467 109.439 108.800 0.286 0.000 2.361 69 G HA2 0.370 4.329 3.960 -0.001 0.000 0.260 69 G HA3 0.370 4.329 3.960 -0.001 0.000 0.260 69 G C 0.916 175.860 174.900 0.073 0.000 1.261 69 G CA -0.068 45.105 45.100 0.122 0.000 0.897 69 G HN 0.950 nan 8.290 nan 0.000 0.499 70 G N 2.547 111.320 108.800 -0.045 0.000 2.649 70 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.220 70 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.220 70 G C 2.065 176.982 174.900 0.029 0.000 1.189 70 G CA 1.922 47.020 45.100 -0.004 0.000 0.777 70 G HN 1.053 nan 8.290 nan 0.000 0.602 71 A N 0.733 123.558 122.820 0.010 0.000 1.873 71 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 71 A C 2.677 180.265 177.584 0.007 0.000 1.193 71 A CA 2.804 54.853 52.037 0.021 0.000 0.629 71 A CB -1.015 17.999 19.000 0.022 0.000 0.826 71 A HN 0.520 nan 8.150 nan 0.000 0.447 72 S N -1.113 114.599 115.700 0.021 0.000 2.444 72 S HA -0.258 4.211 4.470 -0.001 0.000 0.244 72 S C 1.497 176.077 174.600 -0.032 0.000 1.025 72 S CA 1.559 59.767 58.200 0.013 0.000 0.995 72 S CB -0.797 62.452 63.200 0.082 0.000 0.781 72 S HN 0.723 nan 8.310 nan 0.000 0.496 73 C N -0.093 119.196 119.300 -0.019 0.000 3.228 73 C HA 0.388 4.847 4.460 -0.001 0.000 0.290 73 C C 1.353 176.322 174.990 -0.035 0.000 1.301 73 C CA -1.514 57.472 59.018 -0.054 0.000 1.703 73 C CB -1.254 26.470 27.740 -0.026 0.000 2.141 73 C HN 0.706 nan 8.230 nan 0.000 0.656 74 c N 2.768 121.361 118.600 -0.012 0.000 2.416 74 c HA 0.372 4.941 4.570 -0.001 0.000 0.355 74 c C 1.921 175.946 174.090 -0.107 0.000 1.211 74 c CA -0.416 55.926 56.329 0.022 0.000 1.699 74 c CB -1.638 40.929 42.510 0.096 0.000 2.310 74 c HN 0.649 nan 8.230 nan 0.000 0.539 75 L N 6.343 127.435 121.223 -0.218 0.000 2.013 75 L HA -0.083 4.256 4.340 -0.001 0.000 0.212 75 L C 1.793 178.330 176.870 -0.554 0.000 1.073 75 L CA 2.294 56.854 54.840 -0.466 0.000 0.753 75 L CB -0.875 40.807 42.059 -0.627 0.000 0.890 75 L HN 0.836 nan 8.230 nan 0.000 0.432 76 Y N -1.539 118.627 120.300 -0.223 0.000 2.200 76 Y HA -0.226 4.323 4.550 -0.001 0.000 0.290 76 Y C 2.743 178.431 175.900 -0.352 0.000 1.137 76 Y CA 1.422 59.320 58.100 -0.337 0.000 1.163 76 Y CB -1.392 36.786 38.460 -0.469 0.000 0.988 76 Y HN 0.264 nan 8.280 nan 0.000 0.518 77 c N 0.155 118.705 118.600 -0.083 0.000 2.436 77 c HA -0.161 4.409 4.570 -0.001 0.000 0.277 77 c C 2.647 176.539 174.090 -0.331 0.000 1.241 77 c CA 0.861 57.120 56.329 -0.117 0.000 1.721 77 c CB -0.826 41.687 42.510 0.005 0.000 2.043 77 c HN 0.461 nan 8.230 nan 0.000 0.472 78 R N -0.157 120.147 120.500 -0.326 0.000 2.237 78 R HA -0.057 4.283 4.340 -0.001 0.000 0.219 78 R C 1.708 177.668 176.300 -0.566 0.000 1.080 78 R CA 0.870 56.725 56.100 -0.409 0.000 0.995 78 R CB -0.946 29.172 30.300 -0.302 0.000 0.875 78 R HN 0.548 nan 8.270 nan 0.000 0.462 79 C N -0.839 118.147 119.300 -0.524 0.000 2.780 79 C HA 0.149 4.608 4.460 -0.001 0.000 0.267 79 C C 0.224 175.005 174.990 -0.348 0.000 1.266 79 C CA -0.338 58.417 59.018 -0.438 0.000 1.709 79 C CB -0.744 26.752 27.740 -0.407 0.000 1.975 79 C HN 0.574 nan 8.230 nan 0.000 0.582 80 H N 0.342 119.305 119.070 -0.179 0.000 2.880 80 H HA -0.153 4.402 4.556 -0.001 0.000 0.304 80 H C -0.141 175.081 175.328 -0.176 0.000 1.259 80 H CA 1.463 57.421 56.048 -0.150 0.000 1.153 80 H CB -2.169 27.522 29.762 -0.118 0.000 1.395 80 H HN 0.683 nan 8.280 nan 0.000 0.420 81 I N -3.185 117.283 120.570 -0.170 0.000 3.042 81 I HA 0.548 4.718 4.170 -0.001 0.000 0.310 81 I C 0.353 176.280 176.117 -0.316 0.000 1.117 81 I CA -1.129 60.063 61.300 -0.179 0.000 1.003 81 I CB 2.248 40.143 38.000 -0.174 0.000 1.228 81 I HN -0.276 nan 8.210 nan 0.000 0.443 82 D N 1.268 121.528 120.400 -0.234 0.000 2.278 82 D HA 0.179 4.818 4.640 -0.001 0.000 0.240 82 D C -0.717 175.283 176.300 -0.500 0.000 1.347 82 D CA 0.656 54.513 54.000 -0.239 0.000 0.945 82 D CB 0.268 41.042 40.800 -0.042 0.000 1.175 82 D HN 0.599 nan 8.370 nan 0.000 0.519 83 H N -1.633 117.272 119.070 -0.275 0.000 2.821 83 H HA 0.277 4.832 4.556 -0.001 0.000 0.373 83 H C -1.712 173.369 175.328 -0.412 0.000 1.165 83 H CA -1.443 54.273 56.048 -0.554 0.000 1.154 83 H CB 0.724 30.169 29.762 -0.528 0.000 1.765 83 H HN 0.093 nan 8.280 nan 0.000 0.549 84 P HA -0.023 nan 4.420 nan 0.000 0.222 84 P C -0.324 176.899 177.300 -0.128 0.000 1.157 84 P CA 0.217 63.204 63.100 -0.188 0.000 0.816 84 P CB 0.538 32.140 31.700 -0.162 0.000 0.813 90 c N 0.759 119.262 118.600 -0.161 0.000 2.576 90 c HA 0.379 4.948 4.570 -0.001 0.000 0.401 90 c C 1.296 175.422 174.090 0.061 0.000 1.314 90 c CA -0.487 55.864 56.329 0.036 0.000 1.855 90 c CB 0.081 42.731 42.510 0.234 0.000 2.537 90 c HN 0.839 nan 8.230 nan 0.000 0.578 91 D N 2.341 122.765 120.400 0.041 0.000 2.389 91 D HA -0.121 4.518 4.640 -0.001 0.000 0.250 91 D C 1.013 177.340 176.300 0.045 0.000 1.136 91 D CA 0.527 54.546 54.000 0.032 0.000 0.945 91 D CB -0.218 40.594 40.800 0.019 0.000 0.890 91 D HN 0.836 nan 8.370 nan 0.000 0.525 92 L N -0.942 120.321 121.223 0.067 0.000 2.467 92 L HA 0.131 4.471 4.340 -0.001 0.000 0.213 92 L C 1.436 178.318 176.870 0.020 0.000 1.053 92 L CA -0.409 54.468 54.840 0.061 0.000 0.847 92 L CB -0.173 41.945 42.059 0.099 0.000 1.075 92 L HN -0.160 nan 8.230 nan 0.000 0.479 93 K N 1.163 121.593 120.400 0.050 0.000 2.530 93 K HA 0.017 4.336 4.320 -0.001 0.000 0.280 93 K C 1.068 177.655 176.600 -0.023 0.000 1.004 93 K CA 1.053 57.365 56.287 0.042 0.000 1.071 93 K CB 0.193 32.779 32.500 0.142 0.000 0.876 93 K HN 0.313 nan 8.250 nan 0.000 0.487 94 G N 2.661 111.411 108.800 -0.084 0.000 2.189 94 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.267 94 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.267 94 G C -0.120 174.636 174.900 -0.239 0.000 0.975 94 G CA 0.516 45.535 45.100 -0.135 0.000 0.644 94 G HN 0.535 nan 8.290 nan 0.000 0.537 95 K N -1.001 119.233 120.400 -0.275 0.000 2.313 95 K HA 0.716 5.035 4.320 -0.001 0.000 0.235 95 K C -0.906 175.381 176.600 -0.521 0.000 1.035 95 K CA -0.780 55.342 56.287 -0.274 0.000 0.868 95 K CB 1.172 33.636 32.500 -0.060 0.000 1.232 95 K HN 0.130 nan 8.250 nan 0.000 0.459 96 Y N -0.495 119.849 120.300 0.074 0.000 2.376 96 Y HA 0.340 4.890 4.550 -0.001 0.000 0.340 96 Y C -0.137 175.839 175.900 0.126 0.000 0.965 96 Y CA -1.037 57.120 58.100 0.095 0.000 1.078 96 Y CB 1.814 40.312 38.460 0.064 0.000 1.193 96 Y HN -0.002 nan 8.280 nan 0.000 0.452 97 V N 3.482 123.577 119.914 0.302 0.000 2.398 97 V HA 0.362 4.482 4.120 -0.001 0.000 0.286 97 V C -0.596 175.717 176.094 0.366 0.000 1.026 97 V CA -0.973 61.527 62.300 0.334 0.000 0.868 97 V CB 1.349 33.389 31.823 0.362 0.000 0.982 97 V HN 0.620 nan 8.190 nan 0.000 0.443 98 Q N 4.140 124.152 119.800 0.352 0.000 2.303 98 Q HA 0.646 4.985 4.340 -0.001 0.000 0.257 98 Q C -0.818 175.392 176.000 0.351 0.000 0.941 98 Q CA 0.237 56.217 55.803 0.294 0.000 0.931 98 Q CB 1.532 30.401 28.738 0.218 0.000 1.215 98 Q HN 0.669 nan 8.270 nan 0.000 0.437 99 I N 4.216 124.878 120.570 0.153 0.000 2.509 99 I HA 0.384 4.553 4.170 -0.001 0.000 0.293 99 I C -2.267 173.711 176.117 -0.231 0.000 1.020 99 I CA -2.757 58.402 61.300 -0.234 0.000 1.088 99 I CB 2.399 40.196 38.000 -0.339 0.000 1.267 99 I HN 0.365 nan 8.210 nan 0.000 0.430 100 P HA 0.005 nan 4.420 nan 0.000 0.258 100 P C 0.657 177.874 177.300 -0.140 0.000 1.187 100 P CA 0.314 63.303 63.100 -0.185 0.000 0.767 100 P CB 0.394 31.980 31.700 -0.190 0.000 0.770 101 T N 1.565 116.097 114.554 -0.036 0.000 2.653 101 T HA -0.274 4.075 4.350 -0.001 0.000 0.267 101 T C 1.749 176.442 174.700 -0.012 0.000 1.037 101 T CA 2.530 64.624 62.100 -0.009 0.000 1.159 101 T CB -1.260 67.613 68.868 0.008 0.000 0.859 101 T HN 0.575 nan 8.240 nan 0.000 0.449 102 T N -1.013 113.541 114.554 -0.000 0.000 2.946 102 T HA -0.092 4.257 4.350 -0.001 0.000 0.271 102 T C 1.696 176.389 174.700 -0.011 0.000 1.104 102 T CA 1.171 63.281 62.100 0.017 0.000 1.114 102 T CB -0.830 68.076 68.868 0.063 0.000 0.867 102 T HN 0.545 nan 8.240 nan 0.000 0.513 103 C N 0.956 120.199 119.300 -0.094 0.000 3.255 103 C HA 0.759 5.218 4.460 -0.001 0.000 0.282 103 C C 2.533 177.417 174.990 -0.177 0.000 1.441 103 C CA -0.754 58.177 59.018 -0.145 0.000 1.785 103 C CB -0.953 26.625 27.740 -0.270 0.000 2.583 103 C HN 0.677 nan 8.230 nan 0.000 0.615 104 A N 2.178 124.950 122.820 -0.080 0.000 2.248 104 A HA -0.143 4.176 4.320 -0.001 0.000 0.210 104 A C 1.593 179.197 177.584 0.034 0.000 1.174 104 A CA 1.540 53.608 52.037 0.051 0.000 0.750 104 A CB -0.775 18.352 19.000 0.213 0.000 0.780 104 A HN 0.860 nan 8.150 nan 0.000 0.478 105 N N -1.534 117.158 118.700 -0.014 0.000 2.398 105 N HA 0.092 4.831 4.740 -0.001 0.000 0.188 105 N C -0.024 175.471 175.510 -0.025 0.000 1.122 105 N CA 0.711 53.761 53.050 -0.000 0.000 0.866 105 N CB 0.223 38.716 38.487 0.010 0.000 0.970 105 N HN 0.196 nan 8.380 nan 0.000 0.462 106 D N -1.105 119.250 120.400 -0.075 0.000 3.285 106 D HA 0.214 4.853 4.640 -0.001 0.000 0.273 106 D C -2.223 174.022 176.300 -0.091 0.000 1.295 106 D CA -1.585 52.394 54.000 -0.036 0.000 0.762 106 D CB 0.658 41.473 40.800 0.025 0.000 1.379 106 D HN -0.151 nan 8.370 nan 0.000 0.612 107 P HA -0.181 nan 4.420 nan 0.000 0.214 107 P C 1.684 178.907 177.300 -0.128 0.000 1.163 107 P CA 0.788 63.647 63.100 -0.402 0.000 0.889 107 P CB 0.350 31.506 31.700 -0.907 0.000 0.790 108 V N 0.219 120.073 119.914 -0.101 0.000 2.220 108 V HA -0.274 3.845 4.120 -0.001 0.000 0.250 108 V C 2.613 178.769 176.094 0.102 0.000 1.056 108 V CA 2.724 65.002 62.300 -0.036 0.000 1.016 108 V CB -2.027 29.716 31.823 -0.134 0.000 0.639 108 V HN 0.214 nan 8.190 nan 0.000 0.446 109 G N -1.730 107.245 108.800 0.291 0.000 2.448 109 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.219 109 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.219 109 G C 1.482 176.399 174.900 0.030 0.000 1.127 109 G CA 0.838 46.081 45.100 0.238 0.000 0.766 109 G HN 0.469 nan 8.290 nan 0.000 0.552 110 F N 2.778 122.643 119.950 -0.142 0.000 2.051 110 F HA -0.169 4.357 4.527 -0.002 0.000 0.296 110 F C 3.121 178.726 175.800 -0.324 0.000 1.122 110 F CA 2.519 60.343 58.000 -0.293 0.000 1.201 110 F CB -0.722 38.033 39.000 -0.408 0.000 0.978 110 F HN 0.214 nan 8.300 nan 0.000 0.472 111 T N -0.526 113.992 114.554 -0.060 0.000 2.737 111 T HA -0.264 4.085 4.350 -0.001 0.000 0.269 111 T C 2.106 176.793 174.700 -0.023 0.000 1.040 111 T CA 1.911 64.007 62.100 -0.007 0.000 1.142 111 T CB -1.115 67.884 68.868 0.219 0.000 0.861 111 T HN 0.407 nan 8.240 nan 0.000 0.456 112 L N 0.019 121.228 121.223 -0.024 0.000 2.056 112 L HA 0.063 4.402 4.340 -0.001 0.000 0.207 112 L C 3.265 180.099 176.870 -0.060 0.000 1.078 112 L CA 1.305 56.151 54.840 0.011 0.000 0.749 112 L CB -0.367 41.723 42.059 0.052 0.000 0.901 112 L HN 0.180 nan 8.230 nan 0.000 0.433 113 R N -0.597 119.795 120.500 -0.180 0.000 2.193 113 R HA 0.043 4.382 4.340 -0.001 0.000 0.213 113 R C 0.365 176.511 176.300 -0.258 0.000 1.055 113 R CA 0.257 56.232 56.100 -0.208 0.000 0.995 113 R CB -0.001 30.149 30.300 -0.251 0.000 0.893 113 R HN 0.424 nan 8.270 nan 0.000 0.459 114 N N 0.008 118.464 118.700 -0.407 0.000 2.483 114 N HA 0.260 5.000 4.740 -0.001 0.000 0.285 114 N C -0.754 174.855 175.510 0.165 0.000 1.210 114 N CA -0.117 52.758 53.050 -0.292 0.000 0.931 114 N CB 2.050 39.975 38.487 -0.937 0.000 1.220 114 N HN -0.217 nan 8.380 nan 0.000 0.542 115 T N 0.234 114.996 114.554 0.347 0.000 2.861 115 T HA 0.322 4.671 4.350 -0.001 0.000 0.287 115 T C -0.219 174.697 174.700 0.360 0.000 1.003 115 T CA -0.504 61.801 62.100 0.342 0.000 0.977 115 T CB 1.861 70.831 68.868 0.170 0.000 0.996 115 T HN 0.061 nan 8.240 nan 0.000 0.448 116 V N 2.208 122.167 119.914 0.075 0.000 2.498 116 V HA 0.212 4.331 4.120 -0.001 0.000 0.279 116 V C 0.909 176.975 176.094 -0.046 0.000 1.048 116 V CA -0.890 61.308 62.300 -0.170 0.000 0.967 116 V CB 1.065 32.657 31.823 -0.386 0.000 0.988 116 V HN 1.137 nan 8.190 nan 0.000 0.473 117 C N 5.665 124.952 119.300 -0.021 0.000 2.648 117 C HA 0.152 4.612 4.460 -0.001 0.000 0.415 117 C C 2.168 177.144 174.990 -0.024 0.000 1.366 117 C CA 0.382 59.402 59.018 0.004 0.000 1.756 117 C CB -0.189 27.566 27.740 0.024 0.000 2.549 117 C HN 1.104 nan 8.230 nan 0.000 0.597 118 T N 3.063 117.610 114.554 -0.012 0.000 2.929 118 T HA -0.111 4.238 4.350 -0.001 0.000 0.271 118 T C 1.481 176.172 174.700 -0.015 0.000 1.085 118 T CA 1.706 63.796 62.100 -0.017 0.000 1.125 118 T CB -0.285 68.578 68.868 -0.008 0.000 0.874 118 T HN 0.616 nan 8.240 nan 0.000 0.494 119 V N 1.697 121.606 119.914 -0.008 0.000 2.300 119 V HA -0.068 4.052 4.120 -0.001 0.000 0.241 119 V C 3.133 179.222 176.094 -0.008 0.000 1.034 119 V CA 1.427 63.724 62.300 -0.005 0.000 1.021 119 V CB -0.655 31.170 31.823 0.002 0.000 0.662 119 V HN 0.858 nan 8.190 nan 0.000 0.458 120 C N 0.182 119.478 119.300 -0.006 0.000 2.696 120 C HA 0.570 5.029 4.460 -0.001 0.000 0.264 120 C C 2.017 176.993 174.990 -0.023 0.000 1.288 120 C CA -0.164 58.850 59.018 -0.006 0.000 1.717 120 C CB -0.562 27.183 27.740 0.008 0.000 1.893 120 C HN 0.977 nan 8.230 nan 0.000 0.577 121 G N 0.866 109.639 108.800 -0.045 0.000 2.162 121 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 121 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 121 G C -0.112 174.704 174.900 -0.141 0.000 0.976 121 G CA 0.804 45.850 45.100 -0.090 0.000 0.655 121 G HN 0.636 nan 8.290 nan 0.000 0.533 122 M N -1.015 118.535 119.600 -0.083 0.000 2.537 122 M HA 0.511 4.991 4.480 -0.001 0.000 0.324 122 M C 0.090 176.390 176.300 0.001 0.000 1.187 122 M CA -0.978 54.284 55.300 -0.064 0.000 0.993 122 M CB 1.081 33.711 32.600 0.052 0.000 1.666 122 M HN 0.167 nan 8.290 nan 0.000 0.461 123 W N 2.275 123.677 121.300 0.171 0.000 2.443 123 W HA 0.023 4.682 4.660 -0.001 0.000 0.335 123 W C 0.390 177.034 176.519 0.209 0.000 1.382 123 W CA -0.085 57.392 57.345 0.221 0.000 1.305 123 W CB -0.082 29.589 29.460 0.352 0.000 1.283 123 W HN 0.403 nan 8.180 nan 0.000 0.567 124 K N 2.359 123.008 120.400 0.415 0.000 2.484 124 K HA 0.212 4.531 4.320 -0.001 0.000 0.280 124 K C 1.115 177.887 176.600 0.287 0.000 1.013 124 K CA 1.656 58.100 56.287 0.261 0.000 1.029 124 K CB 0.370 32.985 32.500 0.191 0.000 0.902 124 K HN 0.654 nan 8.250 nan 0.000 0.481 125 G N 2.883 111.775 108.800 0.153 0.000 2.363 125 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.238 125 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.238 125 G C -0.047 174.780 174.900 -0.123 0.000 1.062 125 G CA 0.339 45.438 45.100 -0.001 0.000 0.629 125 G HN 0.569 nan 8.290 nan 0.000 0.514 126 Y N 0.991 121.422 120.300 0.218 0.000 2.602 126 Y HA 0.513 5.062 4.550 -0.001 0.000 0.373 126 Y C 1.446 177.491 175.900 0.242 0.000 0.960 126 Y CA 0.300 58.538 58.100 0.231 0.000 1.281 126 Y CB 0.919 39.561 38.460 0.303 0.000 1.308 126 Y HN 0.913 nan 8.280 nan 0.000 0.595 127 G N -1.203 107.745 108.800 0.247 0.000 2.797 127 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.195 127 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.195 127 G C 0.027 175.010 174.900 0.138 0.000 1.026 127 G CA -0.427 44.790 45.100 0.196 0.000 0.759 127 G HN 0.418 nan 8.290 nan 0.000 0.475 128 C N 2.845 122.234 119.300 0.147 0.000 2.590 128 C HA 0.549 5.009 4.460 -0.001 0.000 0.411 128 C C 1.539 176.568 174.990 0.065 0.000 1.420 128 C CA 1.221 60.297 59.018 0.097 0.000 1.643 128 C CB -1.516 26.285 27.740 0.101 0.000 2.528 128 C HN 1.748 nan 8.230 nan 0.000 0.606 129 S N 0.000 115.729 115.700 0.048 0.000 2.498 129 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 129 S CA 0.000 58.221 58.200 0.035 0.000 1.107 129 S CB 0.000 63.217 63.200 0.029 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517