REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2g9t_1_L 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 0.000 177.609 177.584 0.041 0.000 1.274 9 A CA 0.000 52.070 52.037 0.055 0.000 0.836 9 A CB 0.000 19.045 19.000 0.074 0.000 0.831 10 N N 1.336 120.052 118.700 0.025 0.000 2.084 10 N HA -0.095 4.645 4.740 -0.000 0.000 0.190 10 N C 1.734 177.233 175.510 -0.018 0.000 1.030 10 N CA 1.889 54.936 53.050 -0.005 0.000 0.849 10 N CB -0.308 38.175 38.487 -0.007 0.000 1.012 10 N HN 0.436 nan 8.380 nan 0.000 0.423 11 S N 0.084 115.789 115.700 0.008 0.000 2.400 11 S HA -0.083 4.387 4.470 -0.000 0.000 0.232 11 S C 1.958 176.576 174.600 0.029 0.000 1.025 11 S CA 1.292 59.504 58.200 0.020 0.000 0.993 11 S CB -0.329 62.892 63.200 0.036 0.000 0.808 11 S HN 0.442 nan 8.310 nan 0.000 0.478 12 T N 1.895 116.467 114.554 0.030 0.000 2.737 12 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 12 T C 1.979 176.697 174.700 0.030 0.000 1.038 12 T CA 1.347 63.475 62.100 0.046 0.000 1.144 12 T CB -0.383 68.513 68.868 0.048 0.000 0.866 12 T HN 0.241 nan 8.240 nan 0.000 0.434 13 V N 1.627 121.505 119.914 -0.060 0.000 2.358 13 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 13 V C 2.479 178.498 176.094 -0.124 0.000 1.047 13 V CA 1.359 63.529 62.300 -0.216 0.000 1.035 13 V CB -0.808 30.742 31.823 -0.454 0.000 0.658 13 V HN 0.405 nan 8.190 nan 0.000 0.452 14 L N 0.069 121.220 121.223 -0.120 0.000 2.093 14 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 14 L C 2.751 179.560 176.870 -0.102 0.000 1.085 14 L CA 1.669 56.415 54.840 -0.155 0.000 0.755 14 L CB -0.627 41.343 42.059 -0.147 0.000 0.904 14 L HN 0.405 nan 8.230 nan 0.000 0.435 15 S N 0.069 115.777 115.700 0.014 0.000 2.356 15 S HA -0.248 4.222 4.470 -0.000 0.000 0.223 15 S C 2.026 176.750 174.600 0.207 0.000 1.032 15 S CA 1.377 59.655 58.200 0.131 0.000 1.005 15 S CB -0.382 62.943 63.200 0.209 0.000 0.867 15 S HN 0.415 nan 8.310 nan 0.000 0.449 16 F N 1.926 121.900 119.950 0.040 0.000 2.126 16 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 16 F C 2.325 178.137 175.800 0.018 0.000 1.096 16 F CA 1.498 59.532 58.000 0.056 0.000 1.255 16 F CB -0.924 38.083 39.000 0.011 0.000 0.997 16 F HN 0.353 nan 8.300 nan 0.000 0.479 17 C N 0.321 119.475 119.300 -0.244 0.000 2.467 17 C HA 0.200 4.660 4.460 -0.000 0.000 0.279 17 C C 3.123 177.908 174.990 -0.342 0.000 1.347 17 C CA 0.590 59.383 59.018 -0.376 0.000 1.748 17 C CB -1.733 25.841 27.740 -0.276 0.000 1.977 17 C HN 0.613 nan 8.230 nan 0.000 0.501 18 A N 0.482 123.082 122.820 -0.367 0.000 1.902 18 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 18 A C 1.598 178.845 177.584 -0.561 0.000 1.181 18 A CA 1.500 53.215 52.037 -0.538 0.000 0.623 18 A CB -0.716 17.808 19.000 -0.795 0.000 0.818 18 A HN 0.613 nan 8.150 nan 0.000 0.443 19 F N -0.195 119.691 119.950 -0.106 0.000 2.727 19 F HA 0.448 4.975 4.527 -0.000 0.000 0.302 19 F C 1.355 177.085 175.800 -0.117 0.000 1.097 19 F CA -0.077 57.875 58.000 -0.080 0.000 1.330 19 F CB -0.001 38.974 39.000 -0.043 0.000 1.084 19 F HN 0.186 nan 8.300 nan 0.000 0.578 20 A N 0.575 123.338 122.820 -0.095 0.000 2.371 20 A HA 0.353 4.673 4.320 -0.000 0.000 0.257 20 A C 1.521 179.061 177.584 -0.072 0.000 1.089 20 A CA -0.022 51.925 52.037 -0.150 0.000 0.794 20 A CB 0.456 19.248 19.000 -0.346 0.000 1.029 20 A HN 0.255 nan 8.150 nan 0.000 0.488 21 V N -1.241 118.649 119.914 -0.040 0.000 2.759 21 V HA 0.017 4.137 4.120 -0.000 0.000 0.256 21 V C 0.462 176.547 176.094 -0.015 0.000 1.080 21 V CA 2.031 64.323 62.300 -0.012 0.000 1.101 21 V CB -0.525 31.299 31.823 0.001 0.000 0.698 21 V HN 0.763 nan 8.190 nan 0.000 0.477 22 D N -0.135 120.244 120.400 -0.036 0.000 2.363 22 D HA 0.354 4.994 4.640 -0.000 0.000 0.258 22 D C -2.126 174.143 176.300 -0.052 0.000 1.259 22 D CA -1.922 52.068 54.000 -0.016 0.000 0.921 22 D CB 1.947 42.746 40.800 -0.002 0.000 1.201 22 D HN 0.059 nan 8.370 nan 0.000 0.524 23 P HA -0.132 nan 4.420 nan 0.000 0.215 23 P C 1.174 178.398 177.300 -0.126 0.000 1.157 23 P CA 1.547 64.554 63.100 -0.155 0.000 0.874 23 P CB 0.355 31.932 31.700 -0.206 0.000 0.790 24 A N -0.494 122.284 122.820 -0.070 0.000 1.930 24 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 24 A C 2.264 179.876 177.584 0.046 0.000 1.175 24 A CA 1.694 53.722 52.037 -0.014 0.000 0.627 24 A CB -1.070 17.948 19.000 0.029 0.000 0.815 24 A HN 0.132 nan 8.150 nan 0.000 0.443 25 K N -0.369 120.046 120.400 0.025 0.000 2.103 25 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 25 K C 2.101 178.738 176.600 0.062 0.000 1.052 25 K CA 0.977 57.286 56.287 0.037 0.000 0.945 25 K CB -0.266 32.248 32.500 0.024 0.000 0.722 25 K HN 0.357 nan 8.250 nan 0.000 0.443 26 A N 0.291 123.122 122.820 0.019 0.000 1.930 26 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 26 A C 1.995 179.743 177.584 0.272 0.000 1.175 26 A CA 1.190 53.255 52.037 0.047 0.000 0.627 26 A CB -0.748 18.022 19.000 -0.384 0.000 0.815 26 A HN 0.534 nan 8.150 nan 0.000 0.443 27 Y N 0.694 121.014 120.300 0.034 0.000 2.200 27 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 27 Y C 2.311 178.306 175.900 0.160 0.000 1.137 27 Y CA 1.948 60.098 58.100 0.083 0.000 1.163 27 Y CB -0.365 38.066 38.460 -0.049 0.000 0.988 27 Y HN 0.362 nan 8.280 nan 0.000 0.518 28 K N -0.042 120.380 120.400 0.036 0.000 2.032 28 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 28 K C 1.582 178.168 176.600 -0.024 0.000 1.048 28 K CA 2.112 58.361 56.287 -0.062 0.000 0.927 28 K CB -0.267 32.229 32.500 -0.008 0.000 0.712 28 K HN 0.234 nan 8.250 nan 0.000 0.441 29 D N -0.368 120.077 120.400 0.076 0.000 2.144 29 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 29 D C 1.687 178.045 176.300 0.097 0.000 0.978 29 D CA 0.987 55.042 54.000 0.091 0.000 0.833 29 D CB -0.352 40.542 40.800 0.157 0.000 0.961 29 D HN 0.376 nan 8.370 nan 0.000 0.470 30 Y N 1.373 121.703 120.300 0.051 0.000 2.181 30 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 30 Y C 2.072 177.911 175.900 -0.102 0.000 1.146 30 Y CA 1.326 59.428 58.100 0.003 0.000 1.164 30 Y CB -0.359 38.182 38.460 0.134 0.000 0.982 30 Y HN -0.102 nan 8.280 nan 0.000 0.515 31 L N 0.197 121.312 121.223 -0.179 0.000 2.017 31 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 31 L C 2.833 179.555 176.870 -0.247 0.000 1.073 31 L CA 1.166 55.817 54.840 -0.316 0.000 0.745 31 L CB -1.041 40.818 42.059 -0.333 0.000 0.894 31 L HN 0.363 nan 8.230 nan 0.000 0.432 32 A N -0.943 121.779 122.820 -0.162 0.000 2.076 32 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 32 A C 2.244 179.752 177.584 -0.127 0.000 1.160 32 A CA 1.783 53.750 52.037 -0.117 0.000 0.653 32 A CB -0.403 18.555 19.000 -0.070 0.000 0.801 32 A HN 0.392 nan 8.150 nan 0.000 0.455 33 S N -1.636 113.961 115.700 -0.171 0.000 2.605 33 S HA 0.387 4.857 4.470 -0.000 0.000 0.217 33 S C 1.288 175.760 174.600 -0.213 0.000 0.958 33 S CA 0.670 58.770 58.200 -0.167 0.000 0.919 33 S CB 0.112 63.212 63.200 -0.166 0.000 0.780 33 S HN 1.552 nan 8.310 nan 0.000 0.507 34 G N 1.281 109.935 108.800 -0.244 0.000 2.157 34 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.239 34 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.239 34 G C 0.345 175.039 174.900 -0.344 0.000 0.982 34 G CA -0.401 44.561 45.100 -0.231 0.000 0.650 34 G HN 0.789 nan 8.290 nan 0.000 0.527 35 G N -0.441 107.968 108.800 -0.652 0.000 2.554 35 G HA2 0.429 4.389 3.960 -0.000 0.000 0.238 35 G HA3 0.429 4.389 3.960 -0.000 0.000 0.238 35 G C 0.237 174.876 174.900 -0.434 0.000 1.259 35 G CA 0.615 45.071 45.100 -1.074 0.000 0.843 35 G HN 0.708 nan 8.290 nan 0.000 0.582 36 Q N 1.787 121.552 119.800 -0.058 0.000 2.286 36 Q HA 0.253 4.593 4.340 -0.000 0.000 0.257 36 Q C -2.196 173.980 176.000 0.292 0.000 0.941 36 Q CA -1.495 54.372 55.803 0.107 0.000 0.912 36 Q CB 0.997 29.801 28.738 0.111 0.000 1.192 36 Q HN 0.212 nan 8.270 nan 0.000 0.410 37 P HA -0.000 nan 4.420 nan 0.000 0.269 37 P C -0.632 176.804 177.300 0.225 0.000 1.217 37 P CA 0.132 63.397 63.100 0.275 0.000 0.783 37 P CB 0.468 32.262 31.700 0.157 0.000 0.898 38 I N 0.995 121.690 120.570 0.209 0.000 2.648 38 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 38 I C 1.417 177.548 176.117 0.024 0.000 1.153 38 I CA 0.675 62.000 61.300 0.042 0.000 1.426 38 I CB 0.276 38.201 38.000 -0.125 0.000 1.381 38 I HN 0.458 nan 8.210 nan 0.000 0.571 39 T N 1.253 115.820 114.554 0.021 0.000 2.819 39 T HA 0.382 4.732 4.350 -0.000 0.000 0.271 39 T C 0.521 175.235 174.700 0.023 0.000 0.986 39 T CA -0.707 61.412 62.100 0.031 0.000 0.989 39 T CB 1.046 69.941 68.868 0.045 0.000 1.396 39 T HN 0.608 nan 8.240 nan 0.000 0.597 40 N N -1.098 117.630 118.700 0.047 0.000 2.741 40 N HA -0.143 4.597 4.740 -0.000 0.000 0.250 40 N C -0.470 175.077 175.510 0.062 0.000 1.115 40 N CA 0.484 53.564 53.050 0.050 0.000 0.724 40 N CB -2.424 36.082 38.487 0.031 0.000 1.090 40 N HN 0.749 nan 8.380 nan 0.000 0.558 41 C N 0.587 119.943 119.300 0.093 0.000 2.536 41 C HA 0.551 5.011 4.460 -0.000 0.000 0.396 41 C C 1.542 176.681 174.990 0.248 0.000 1.279 41 C CA -1.175 57.926 59.018 0.138 0.000 2.148 41 C CB 0.777 28.570 27.740 0.088 0.000 2.584 41 C HN 0.256 nan 8.230 nan 0.000 0.579 42 V N 1.611 121.656 119.914 0.218 0.000 2.567 42 V HA 0.571 4.691 4.120 -0.000 0.000 0.289 42 V C -0.368 175.790 176.094 0.107 0.000 1.049 42 V CA -0.417 61.972 62.300 0.148 0.000 0.969 42 V CB 0.754 32.634 31.823 0.095 0.000 0.995 42 V HN 0.898 nan 8.190 nan 0.000 0.471 43 K N 4.604 124.963 120.400 -0.070 0.000 2.208 43 K HA 0.699 5.019 4.320 -0.000 0.000 0.247 43 K C -0.861 175.651 176.600 -0.145 0.000 0.953 43 K CA -1.012 55.091 56.287 -0.307 0.000 0.837 43 K CB 1.788 34.026 32.500 -0.436 0.000 1.131 43 K HN 0.615 nan 8.250 nan 0.000 0.431 44 M N 2.351 121.854 119.600 -0.161 0.000 2.363 44 M HA 0.285 4.765 4.480 -0.000 0.000 0.343 44 M C -0.594 175.636 176.300 -0.117 0.000 1.165 44 M CA -1.157 54.079 55.300 -0.106 0.000 1.046 44 M CB 0.530 33.054 32.600 -0.127 0.000 1.648 44 M HN 0.410 nan 8.290 nan 0.000 0.452 45 L N 5.075 126.250 121.223 -0.081 0.000 2.270 45 L HA 0.494 4.834 4.340 -0.000 0.000 0.286 45 L C -0.498 176.333 176.870 -0.066 0.000 1.059 45 L CA -0.111 54.699 54.840 -0.051 0.000 0.839 45 L CB -0.130 41.911 42.059 -0.029 0.000 1.221 45 L HN 0.958 nan 8.230 nan 0.000 0.431 46 C N 0.812 120.067 119.300 -0.075 0.000 3.028 46 C HA 0.725 5.185 4.460 -0.000 0.000 0.338 46 C C 1.720 176.724 174.990 0.022 0.000 1.366 46 C CA 0.136 59.096 59.018 -0.097 0.000 1.610 46 C CB 1.213 28.817 27.740 -0.226 0.000 2.063 46 C HN 0.791 nan 8.230 nan 0.000 0.463 47 T N -2.984 111.571 114.554 0.002 0.000 3.088 47 T HA 0.101 4.451 4.350 -0.000 0.000 0.259 47 T C 0.656 175.454 174.700 0.164 0.000 1.122 47 T CA 1.241 63.383 62.100 0.070 0.000 1.095 47 T CB -0.647 68.232 68.868 0.019 0.000 0.930 47 T HN 0.922 nan 8.240 nan 0.000 0.508 48 H N 1.099 120.146 119.070 -0.038 0.000 2.886 48 H HA -0.125 4.431 4.556 -0.000 0.000 0.294 48 H C 0.394 175.712 175.328 -0.018 0.000 1.246 48 H CA 1.087 57.119 56.048 -0.027 0.000 1.142 48 H CB -2.098 27.650 29.762 -0.023 0.000 1.358 48 H HN 0.705 nan 8.280 nan 0.000 0.406 49 T N -2.334 112.240 114.554 0.033 0.000 3.214 49 T HA 0.389 4.739 4.350 -0.000 0.000 0.264 49 T C 1.267 175.965 174.700 -0.003 0.000 1.012 49 T CA 0.169 62.281 62.100 0.020 0.000 0.901 49 T CB 0.850 69.722 68.868 0.007 0.000 1.070 49 T HN 0.505 nan 8.240 nan 0.000 0.561 50 G N 1.290 110.078 108.800 -0.021 0.000 2.616 50 G HA2 0.368 4.328 3.960 -0.000 0.000 0.268 50 G HA3 0.368 4.328 3.960 -0.000 0.000 0.268 50 G C 1.127 176.025 174.900 -0.003 0.000 1.213 50 G CA 0.033 45.115 45.100 -0.030 0.000 0.926 50 G HN 0.339 nan 8.290 nan 0.000 0.523 51 T N -3.223 111.329 114.554 -0.004 0.000 3.035 51 T HA 0.225 4.575 4.350 -0.000 0.000 0.268 51 T C 1.960 176.672 174.700 0.020 0.000 1.109 51 T CA 1.184 63.288 62.100 0.007 0.000 1.119 51 T CB -0.154 68.714 68.868 -0.000 0.000 0.900 51 T HN 2.133 nan 8.240 nan 0.000 0.503 52 G N 0.948 109.763 108.800 0.024 0.000 2.159 52 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.256 52 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.256 52 G C -0.068 174.859 174.900 0.046 0.000 0.977 52 G CA 0.174 45.305 45.100 0.052 0.000 0.652 52 G HN 0.697 nan 8.290 nan 0.000 0.531 53 Q N -0.465 119.340 119.800 0.008 0.000 2.454 53 Q HA 0.557 4.897 4.340 -0.000 0.000 0.247 53 Q C 1.828 177.786 176.000 -0.069 0.000 1.028 53 Q CA 0.104 55.881 55.803 -0.043 0.000 0.910 53 Q CB 0.835 29.543 28.738 -0.050 0.000 1.276 53 Q HN 0.527 nan 8.270 nan 0.000 0.489 54 A N 2.792 125.461 122.820 -0.252 0.000 1.877 54 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 54 A C 0.854 178.363 177.584 -0.125 0.000 1.186 54 A CA 1.217 53.007 52.037 -0.413 0.000 0.620 54 A CB 0.066 18.238 19.000 -1.379 0.000 0.822 54 A HN 0.665 nan 8.150 nan 0.000 0.443 55 I N 0.498 120.986 120.570 -0.138 0.000 2.468 55 I HA 0.335 4.505 4.170 -0.000 0.000 0.284 55 I C -0.424 175.693 176.117 0.001 0.000 1.038 55 I CA -0.313 60.973 61.300 -0.023 0.000 1.083 55 I CB 2.223 40.189 38.000 -0.057 0.000 1.223 55 I HN 0.268 nan 8.210 nan 0.000 0.443 56 T N 1.212 115.809 114.554 0.072 0.000 2.907 56 T HA 0.393 4.743 4.350 -0.000 0.000 0.290 56 T C 0.863 175.659 174.700 0.160 0.000 1.066 56 T CA -0.632 61.519 62.100 0.085 0.000 1.012 56 T CB 1.956 70.871 68.868 0.078 0.000 1.184 56 T HN 0.284 nan 8.240 nan 0.000 0.522 57 V N -1.548 118.445 119.914 0.132 0.000 3.129 57 V HA 0.270 4.390 4.120 -0.000 0.000 0.259 57 V C 0.854 177.125 176.094 0.295 0.000 1.116 57 V CA 1.071 63.474 62.300 0.172 0.000 1.127 57 V CB -1.623 30.253 31.823 0.089 0.000 0.742 57 V HN 1.232 nan 8.190 nan 0.000 0.474 58 T N -3.802 110.862 114.554 0.183 0.000 2.883 58 T HA 0.629 4.979 4.350 -0.000 0.000 0.296 58 T C -3.353 171.197 174.700 -0.250 0.000 1.117 58 T CA -2.264 59.784 62.100 -0.087 0.000 1.006 58 T CB 1.785 70.586 68.868 -0.113 0.000 1.191 58 T HN 0.014 nan 8.240 nan 0.000 0.508 59 P HA 0.244 nan 4.420 nan 0.000 0.264 59 P C -0.034 177.148 177.300 -0.196 0.000 1.193 59 P CA 0.168 63.021 63.100 -0.411 0.000 0.763 59 P CB 0.270 31.683 31.700 -0.480 0.000 0.810 60 E N 1.338 121.474 120.200 -0.107 0.000 3.029 60 E HA 0.195 4.545 4.350 -0.000 0.000 0.196 60 E C -0.073 176.485 176.600 -0.070 0.000 0.973 60 E CA -0.390 55.966 56.400 -0.074 0.000 1.242 60 E CB 0.667 30.354 29.700 -0.022 0.000 1.056 60 E HN 0.391 nan 8.360 nan 0.000 0.469 61 A N 2.143 124.875 122.820 -0.147 0.000 2.511 61 A HA 0.210 4.530 4.320 -0.000 0.000 0.242 61 A C 0.668 178.205 177.584 -0.078 0.000 1.069 61 A CA -0.174 51.775 52.037 -0.146 0.000 0.763 61 A CB -0.023 18.741 19.000 -0.392 0.000 1.001 61 A HN 0.280 nan 8.150 nan 0.000 0.498 62 N N 1.320 120.059 118.700 0.066 0.000 2.566 62 N HA 0.337 5.077 4.740 -0.000 0.000 0.299 62 N C 0.916 176.579 175.510 0.255 0.000 1.277 62 N CA -0.174 52.950 53.050 0.122 0.000 0.965 62 N CB -0.050 38.491 38.487 0.090 0.000 1.142 62 N HN 0.659 nan 8.380 nan 0.000 0.596 63 M N -2.828 116.871 119.600 0.164 0.000 2.446 63 M HA 0.092 4.572 4.480 -0.000 0.000 0.263 63 M C -0.563 175.777 176.300 0.066 0.000 1.066 63 M CA 1.559 56.914 55.300 0.093 0.000 1.087 63 M CB -0.211 32.405 32.600 0.027 0.000 1.406 63 M HN 0.219 nan 8.290 nan 0.000 0.459 64 D N 1.313 121.772 120.400 0.098 0.000 2.463 64 D HA 0.243 4.883 4.640 -0.000 0.000 0.224 64 D C -0.204 176.150 176.300 0.090 0.000 1.174 64 D CA 0.171 54.218 54.000 0.078 0.000 0.829 64 D CB 0.379 41.226 40.800 0.079 0.000 0.993 64 D HN 0.598 nan 8.370 nan 0.000 0.497 65 Q N -0.140 119.741 119.800 0.134 0.000 2.501 65 Q HA 0.409 4.749 4.340 -0.000 0.000 0.288 65 Q C -0.671 175.421 176.000 0.153 0.000 1.051 65 Q CA -0.928 54.942 55.803 0.113 0.000 0.788 65 Q CB 2.326 31.130 28.738 0.111 0.000 1.469 65 Q HN -0.172 nan 8.270 nan 0.000 0.416 66 E N 0.476 120.731 120.200 0.091 0.000 2.221 66 E HA 0.491 4.841 4.350 -0.000 0.000 0.268 66 E C -1.127 175.426 176.600 -0.079 0.000 0.933 66 E CA -0.579 55.800 56.400 -0.035 0.000 0.809 66 E CB 2.163 31.755 29.700 -0.180 0.000 1.190 66 E HN 0.372 nan 8.360 nan 0.000 0.406 67 S N 1.617 117.186 115.700 -0.218 0.000 2.433 67 S HA 0.548 5.018 4.470 -0.000 0.000 0.310 67 S C -0.741 173.749 174.600 -0.184 0.000 1.097 67 S CA -0.528 57.626 58.200 -0.077 0.000 1.103 67 S CB 0.095 63.233 63.200 -0.104 0.000 0.992 67 S HN 0.234 nan 8.310 nan 0.000 0.469 68 F N 1.119 121.136 119.950 0.112 0.000 2.507 68 F HA 0.580 5.107 4.527 -0.000 0.000 0.327 68 F C 1.133 177.009 175.800 0.127 0.000 1.068 68 F CA -0.731 57.328 58.000 0.099 0.000 0.965 68 F CB 1.103 40.135 39.000 0.054 0.000 1.192 68 F HN 0.604 nan 8.300 nan 0.000 0.476 69 G N 0.658 109.614 108.800 0.260 0.000 2.378 69 G HA2 0.362 4.322 3.960 -0.000 0.000 0.255 69 G HA3 0.362 4.322 3.960 -0.000 0.000 0.255 69 G C 0.914 175.836 174.900 0.036 0.000 1.270 69 G CA -0.077 45.071 45.100 0.079 0.000 0.876 69 G HN 0.950 nan 8.290 nan 0.000 0.521 70 G N 2.067 110.810 108.800 -0.095 0.000 2.446 70 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 70 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.217 70 G C 1.981 176.867 174.900 -0.023 0.000 1.168 70 G CA 1.595 46.673 45.100 -0.038 0.000 0.771 70 G HN 0.958 nan 8.290 nan 0.000 0.551 71 A N 0.893 123.688 122.820 -0.043 0.000 1.972 71 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 71 A C 2.663 180.230 177.584 -0.028 0.000 1.169 71 A CA 2.183 54.204 52.037 -0.027 0.000 0.635 71 A CB -0.491 18.497 19.000 -0.019 0.000 0.810 71 A HN 0.383 nan 8.150 nan 0.000 0.446 72 S N -0.797 114.900 115.700 -0.005 0.000 2.419 72 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 72 S C 1.537 176.110 174.600 -0.045 0.000 1.016 72 S CA 1.355 59.553 58.200 -0.003 0.000 0.974 72 S CB -0.664 62.575 63.200 0.065 0.000 0.786 72 S HN 0.689 nan 8.310 nan 0.000 0.492 73 C N 0.780 120.054 119.300 -0.042 0.000 2.697 73 C HA 0.382 4.842 4.460 -0.000 0.000 0.267 73 C C 1.326 176.253 174.990 -0.105 0.000 1.278 73 C CA -1.387 57.571 59.018 -0.100 0.000 1.708 73 C CB -1.530 26.163 27.740 -0.078 0.000 1.860 73 C HN 0.653 nan 8.230 nan 0.000 0.589 74 C N 1.755 121.001 119.300 -0.091 0.000 2.303 74 C HA 0.410 4.870 4.460 -0.000 0.000 0.341 74 C C 1.764 176.614 174.990 -0.234 0.000 1.244 74 C CA -0.574 58.388 59.018 -0.092 0.000 1.765 74 C CB -1.100 26.647 27.740 0.013 0.000 2.379 74 C HN 0.633 nan 8.230 nan 0.000 0.530 75 L N 6.128 127.121 121.223 -0.384 0.000 2.043 75 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 75 L C 1.722 178.182 176.870 -0.682 0.000 1.075 75 L CA 2.314 56.782 54.840 -0.621 0.000 0.752 75 L CB -0.854 40.708 42.059 -0.827 0.000 0.891 75 L HN 0.881 nan 8.230 nan 0.000 0.432 76 Y N -2.003 118.054 120.300 -0.405 0.000 2.242 76 Y HA -0.199 4.351 4.550 -0.000 0.000 0.291 76 Y C 2.707 178.330 175.900 -0.463 0.000 1.137 76 Y CA 1.245 59.002 58.100 -0.572 0.000 1.181 76 Y CB -1.293 36.501 38.460 -1.109 0.000 0.989 76 Y HN 0.240 nan 8.280 nan 0.000 0.527 77 C N -0.112 119.082 119.300 -0.176 0.000 2.446 77 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 77 C C 2.730 177.520 174.990 -0.333 0.000 1.275 77 C CA 0.647 59.609 59.018 -0.092 0.000 1.727 77 C CB -0.740 26.997 27.740 -0.004 0.000 2.010 77 C HN 0.456 nan 8.230 nan 0.000 0.486 78 R N -0.068 120.224 120.500 -0.346 0.000 2.115 78 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 78 R C 1.823 177.811 176.300 -0.521 0.000 1.111 78 R CA 1.143 56.994 56.100 -0.415 0.000 0.976 78 R CB -0.899 29.214 30.300 -0.312 0.000 0.870 78 R HN 0.516 nan 8.270 nan 0.000 0.445 79 C N -0.350 118.684 119.300 -0.442 0.000 2.626 79 C HA 0.112 4.572 4.460 -0.000 0.000 0.266 79 C C 0.325 175.175 174.990 -0.234 0.000 1.317 79 C CA -0.380 58.433 59.018 -0.342 0.000 1.716 79 C CB -1.213 26.315 27.740 -0.354 0.000 1.819 79 C HN 0.548 nan 8.230 nan 0.000 0.578 80 H N 0.158 119.172 119.070 -0.093 0.000 2.791 80 H HA -0.175 4.381 4.556 -0.000 0.000 0.302 80 H C -0.013 175.299 175.328 -0.026 0.000 1.198 80 H CA 1.478 57.508 56.048 -0.029 0.000 1.145 80 H CB -2.112 27.630 29.762 -0.034 0.000 1.385 80 H HN 0.643 nan 8.280 nan 0.000 0.409 81 I N -3.183 117.393 120.570 0.010 0.000 2.957 81 I HA 0.499 4.669 4.170 -0.000 0.000 0.310 81 I C 0.516 176.685 176.117 0.087 0.000 1.063 81 I CA -1.171 60.142 61.300 0.023 0.000 1.033 81 I CB 1.773 39.738 38.000 -0.059 0.000 1.230 81 I HN -0.283 nan 8.210 nan 0.000 0.447 82 D N 1.601 122.071 120.400 0.116 0.000 2.400 82 D HA 0.108 4.748 4.640 -0.000 0.000 0.238 82 D C -0.370 175.960 176.300 0.050 0.000 1.157 82 D CA 0.565 54.687 54.000 0.203 0.000 0.889 82 D CB 0.496 41.383 40.800 0.145 0.000 1.199 82 D HN 0.507 nan 8.370 nan 0.000 0.436 83 H N 1.029 120.061 119.070 -0.062 0.000 2.505 83 H HA 0.172 4.728 4.556 -0.000 0.000 0.355 83 H C -1.044 174.067 175.328 -0.361 0.000 1.179 83 H CA -1.233 54.558 56.048 -0.428 0.000 1.343 83 H CB 0.607 30.056 29.762 -0.521 0.000 1.501 83 H HN 0.245 nan 8.280 nan 0.000 0.569 84 P HA -0.029 nan 4.420 nan 0.000 0.218 84 P C -0.251 176.957 177.300 -0.153 0.000 1.147 84 P CA 0.297 63.238 63.100 -0.264 0.000 0.863 84 P CB 0.678 32.180 31.700 -0.330 0.000 0.812 90 C N 3.366 122.219 119.300 -0.745 0.000 2.340 90 C HA 0.431 4.891 4.460 -0.000 0.000 0.323 90 C C 0.511 175.333 174.990 -0.280 0.000 1.260 90 C CA 0.023 58.586 59.018 -0.758 0.000 1.464 90 C CB 0.483 27.499 27.740 -1.207 0.000 2.156 90 C HN 0.639 nan 8.230 nan 0.000 0.476 91 D N 4.025 124.338 120.400 -0.145 0.000 2.355 91 D HA -0.063 4.577 4.640 -0.000 0.000 0.218 91 D C 1.281 177.552 176.300 -0.049 0.000 1.004 91 D CA 0.514 54.472 54.000 -0.070 0.000 0.880 91 D CB 0.127 40.906 40.800 -0.035 0.000 0.911 91 D HN 0.693 nan 8.370 nan 0.000 0.528 92 L N -0.528 120.663 121.223 -0.053 0.000 2.425 92 L HA 0.138 4.478 4.340 -0.000 0.000 0.215 92 L C 1.370 178.195 176.870 -0.074 0.000 1.065 92 L CA -0.322 54.499 54.840 -0.031 0.000 0.842 92 L CB -0.177 41.891 42.059 0.014 0.000 1.033 92 L HN -0.187 nan 8.230 nan 0.000 0.474 93 K N 1.114 121.457 120.400 -0.095 0.000 2.511 93 K HA 0.081 4.401 4.320 -0.000 0.000 0.280 93 K C 1.114 177.659 176.600 -0.093 0.000 1.008 93 K CA 1.035 57.269 56.287 -0.088 0.000 1.050 93 K CB 0.280 32.728 32.500 -0.087 0.000 0.889 93 K HN 0.279 nan 8.250 nan 0.000 0.484 94 G N 2.859 111.587 108.800 -0.121 0.000 2.212 94 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.266 94 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.266 94 G C -0.052 174.696 174.900 -0.253 0.000 0.978 94 G CA 0.709 45.724 45.100 -0.142 0.000 0.632 94 G HN 0.593 nan 8.290 nan 0.000 0.537 95 K N -1.184 119.037 120.400 -0.299 0.000 2.354 95 K HA 0.692 5.012 4.320 -0.000 0.000 0.238 95 K C -0.953 175.262 176.600 -0.641 0.000 1.068 95 K CA -0.869 55.213 56.287 -0.342 0.000 0.925 95 K CB 1.125 33.561 32.500 -0.107 0.000 1.286 95 K HN 0.095 nan 8.250 nan 0.000 0.500 96 Y N -0.154 120.172 120.300 0.043 0.000 2.409 96 Y HA 0.325 4.875 4.550 -0.000 0.000 0.343 96 Y C -0.389 175.570 175.900 0.099 0.000 0.973 96 Y CA -1.026 57.113 58.100 0.065 0.000 1.064 96 Y CB 1.874 40.352 38.460 0.030 0.000 1.207 96 Y HN 0.032 nan 8.280 nan 0.000 0.452 97 V N 3.471 123.547 119.914 0.270 0.000 2.384 97 V HA 0.348 4.468 4.120 -0.000 0.000 0.287 97 V C -0.638 175.675 176.094 0.365 0.000 1.020 97 V CA -0.988 61.497 62.300 0.309 0.000 0.850 97 V CB 1.272 33.281 31.823 0.311 0.000 0.987 97 V HN 0.637 nan 8.190 nan 0.000 0.436 98 Q N 4.283 124.294 119.800 0.351 0.000 2.274 98 Q HA 0.596 4.936 4.340 -0.000 0.000 0.256 98 Q C -0.714 175.508 176.000 0.369 0.000 0.927 98 Q CA 0.244 56.231 55.803 0.306 0.000 0.939 98 Q CB 1.460 30.328 28.738 0.217 0.000 1.201 98 Q HN 0.639 nan 8.270 nan 0.000 0.426 99 I N 4.694 125.363 120.570 0.165 0.000 2.436 99 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 99 I C -2.278 173.680 176.117 -0.265 0.000 1.010 99 I CA -2.683 58.461 61.300 -0.260 0.000 1.098 99 I CB 2.159 39.959 38.000 -0.333 0.000 1.266 99 I HN 0.343 nan 8.210 nan 0.000 0.434 100 P HA 0.001 nan 4.420 nan 0.000 0.262 100 P C 0.781 177.975 177.300 -0.176 0.000 1.182 100 P CA 0.340 63.302 63.100 -0.230 0.000 0.761 100 P CB 0.513 32.046 31.700 -0.278 0.000 0.795 101 T N 1.317 115.848 114.554 -0.039 0.000 2.721 101 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 101 T C 1.683 176.370 174.700 -0.020 0.000 1.038 101 T CA 2.390 64.486 62.100 -0.006 0.000 1.145 101 T CB -0.978 67.900 68.868 0.015 0.000 0.858 101 T HN 0.621 nan 8.240 nan 0.000 0.459 102 T N -1.234 113.311 114.554 -0.016 0.000 3.051 102 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 102 T C 1.729 176.415 174.700 -0.023 0.000 1.127 102 T CA 0.888 62.991 62.100 0.006 0.000 1.107 102 T CB -0.721 68.181 68.868 0.055 0.000 0.898 102 T HN 0.471 nan 8.240 nan 0.000 0.517 103 C N 0.933 120.158 119.300 -0.126 0.000 3.243 103 C HA 0.744 5.204 4.460 -0.000 0.000 0.286 103 C C 2.590 177.456 174.990 -0.206 0.000 1.373 103 C CA -0.651 58.265 59.018 -0.171 0.000 1.749 103 C CB -0.926 26.611 27.740 -0.339 0.000 2.313 103 C HN 0.682 nan 8.230 nan 0.000 0.644 104 A N 2.149 124.896 122.820 -0.122 0.000 2.248 104 A HA -0.135 4.185 4.320 -0.000 0.000 0.210 104 A C 1.698 179.290 177.584 0.014 0.000 1.174 104 A CA 1.498 53.527 52.037 -0.012 0.000 0.750 104 A CB -0.810 18.311 19.000 0.203 0.000 0.780 104 A HN 0.872 nan 8.150 nan 0.000 0.478 105 N N -1.574 117.120 118.700 -0.011 0.000 2.463 105 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 105 N C 0.130 175.635 175.510 -0.008 0.000 1.078 105 N CA 0.872 53.930 53.050 0.013 0.000 0.902 105 N CB 0.107 38.605 38.487 0.019 0.000 0.970 105 N HN 0.146 nan 8.380 nan 0.000 0.451 106 D N -0.649 119.723 120.400 -0.046 0.000 2.656 106 D HA 0.270 4.910 4.640 -0.000 0.000 0.303 106 D C -2.157 174.097 176.300 -0.078 0.000 1.199 106 D CA -2.247 51.745 54.000 -0.013 0.000 0.797 106 D CB 1.021 41.850 40.800 0.049 0.000 1.170 106 D HN -0.046 nan 8.370 nan 0.000 0.509 107 P HA -0.095 nan 4.420 nan 0.000 0.218 107 P C 1.559 178.737 177.300 -0.203 0.000 1.149 107 P CA 0.411 63.260 63.100 -0.419 0.000 0.817 107 P CB 0.534 31.620 31.700 -1.023 0.000 0.785 108 V N 0.098 119.922 119.914 -0.150 0.000 2.307 108 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 108 V C 2.607 178.695 176.094 -0.010 0.000 1.045 108 V CA 2.516 64.731 62.300 -0.143 0.000 1.024 108 V CB -1.852 29.800 31.823 -0.285 0.000 0.651 108 V HN 0.159 nan 8.190 nan 0.000 0.449 109 G N -1.195 107.724 108.800 0.199 0.000 2.422 109 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 109 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 109 G C 1.532 176.448 174.900 0.027 0.000 1.140 109 G CA 0.661 45.910 45.100 0.248 0.000 0.775 109 G HN 0.434 nan 8.290 nan 0.000 0.545 110 F N 2.780 122.635 119.950 -0.158 0.000 2.065 110 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 110 F C 3.081 178.667 175.800 -0.358 0.000 1.112 110 F CA 2.492 60.307 58.000 -0.308 0.000 1.212 110 F CB -0.591 38.143 39.000 -0.444 0.000 0.975 110 F HN 0.222 nan 8.300 nan 0.000 0.476 111 T N -1.315 113.128 114.554 -0.184 0.000 2.962 111 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 111 T C 2.058 176.702 174.700 -0.093 0.000 1.088 111 T CA 1.457 63.470 62.100 -0.145 0.000 1.127 111 T CB -0.802 68.144 68.868 0.130 0.000 0.883 111 T HN 0.394 nan 8.240 nan 0.000 0.493 112 L N -0.227 120.942 121.223 -0.089 0.000 2.131 112 L HA 0.161 4.501 4.340 -0.000 0.000 0.206 112 L C 3.224 180.046 176.870 -0.081 0.000 1.087 112 L CA 1.030 55.850 54.840 -0.033 0.000 0.767 112 L CB -0.314 41.749 42.059 0.007 0.000 0.917 112 L HN 0.159 nan 8.230 nan 0.000 0.441 113 R N -0.587 119.802 120.500 -0.185 0.000 2.200 113 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 113 R C 0.394 176.542 176.300 -0.255 0.000 1.033 113 R CA 0.271 56.249 56.100 -0.203 0.000 1.000 113 R CB 0.057 30.224 30.300 -0.223 0.000 0.906 113 R HN 0.405 nan 8.270 nan 0.000 0.462 114 N N 0.110 118.550 118.700 -0.434 0.000 2.483 114 N HA 0.251 4.991 4.740 -0.000 0.000 0.285 114 N C -0.767 174.800 175.510 0.096 0.000 1.210 114 N CA -0.120 52.734 53.050 -0.326 0.000 0.931 114 N CB 2.013 39.914 38.487 -0.976 0.000 1.220 114 N HN -0.201 nan 8.380 nan 0.000 0.542 115 T N 0.196 114.926 114.554 0.295 0.000 2.841 115 T HA 0.330 4.680 4.350 -0.000 0.000 0.283 115 T C -0.026 174.887 174.700 0.354 0.000 1.000 115 T CA -0.554 61.733 62.100 0.311 0.000 0.977 115 T CB 1.789 70.750 68.868 0.155 0.000 0.979 115 T HN 0.070 nan 8.240 nan 0.000 0.446 116 V N 2.088 122.055 119.914 0.087 0.000 2.498 116 V HA 0.180 4.300 4.120 -0.000 0.000 0.279 116 V C 0.945 177.006 176.094 -0.054 0.000 1.048 116 V CA -0.908 61.287 62.300 -0.175 0.000 0.967 116 V CB 0.994 32.595 31.823 -0.370 0.000 0.988 116 V HN 1.140 nan 8.190 nan 0.000 0.473 117 C N 5.755 125.033 119.300 -0.037 0.000 2.651 117 C HA 0.165 4.625 4.460 -0.000 0.000 0.410 117 C C 2.220 177.190 174.990 -0.034 0.000 1.372 117 C CA 0.377 59.391 59.018 -0.006 0.000 1.707 117 C CB -0.200 27.550 27.740 0.017 0.000 2.501 117 C HN 1.130 nan 8.230 nan 0.000 0.598 118 T N 3.003 117.546 114.554 -0.019 0.000 2.881 118 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 118 T C 1.473 176.161 174.700 -0.020 0.000 1.068 118 T CA 1.837 63.923 62.100 -0.024 0.000 1.131 118 T CB -0.272 68.588 68.868 -0.012 0.000 0.871 118 T HN 0.595 nan 8.240 nan 0.000 0.479 119 V N 1.804 121.712 119.914 -0.011 0.000 2.256 119 V HA -0.084 4.036 4.120 -0.000 0.000 0.240 119 V C 3.219 179.306 176.094 -0.011 0.000 1.036 119 V CA 1.551 63.847 62.300 -0.007 0.000 1.008 119 V CB -0.741 31.083 31.823 0.001 0.000 0.648 119 V HN 0.878 nan 8.190 nan 0.000 0.453 120 C N 0.067 119.362 119.300 -0.009 0.000 2.594 120 C HA 0.556 5.016 4.460 -0.000 0.000 0.265 120 C C 2.019 176.992 174.990 -0.029 0.000 1.351 120 C CA -0.160 58.852 59.018 -0.009 0.000 1.744 120 C CB -0.561 27.183 27.740 0.007 0.000 1.890 120 C HN 0.998 nan 8.230 nan 0.000 0.551 121 G N 0.750 109.518 108.800 -0.054 0.000 2.162 121 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.260 121 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.260 121 G C -0.101 174.706 174.900 -0.155 0.000 0.976 121 G CA 0.779 45.818 45.100 -0.102 0.000 0.655 121 G HN 0.624 nan 8.290 nan 0.000 0.533 122 M N -1.250 118.291 119.600 -0.098 0.000 2.706 122 M HA 0.574 5.054 4.480 -0.000 0.000 0.304 122 M C 0.018 176.290 176.300 -0.046 0.000 1.217 122 M CA -1.011 54.237 55.300 -0.087 0.000 0.922 122 M CB 1.076 33.705 32.600 0.049 0.000 1.637 122 M HN 0.153 nan 8.290 nan 0.000 0.492 123 W N 1.552 122.954 121.300 0.170 0.000 2.308 123 W HA 0.165 4.825 4.660 -0.000 0.000 0.324 123 W C 0.202 176.856 176.519 0.226 0.000 1.387 123 W CA -0.238 57.239 57.345 0.221 0.000 1.250 123 W CB 0.003 29.672 29.460 0.349 0.000 1.257 123 W HN 0.335 nan 8.180 nan 0.000 0.554 124 K N 2.127 122.783 120.400 0.426 0.000 2.472 124 K HA 0.220 4.540 4.320 -0.000 0.000 0.280 124 K C 1.013 177.779 176.600 0.277 0.000 1.028 124 K CA 1.575 58.020 56.287 0.265 0.000 1.045 124 K CB 0.163 32.776 32.500 0.189 0.000 0.902 124 K HN 0.684 nan 8.250 nan 0.000 0.478 125 G N 2.914 111.796 108.800 0.137 0.000 2.199 125 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 125 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 125 G C -0.352 174.406 174.900 -0.236 0.000 0.982 125 G CA 0.237 45.298 45.100 -0.064 0.000 0.632 125 G HN 0.537 nan 8.290 nan 0.000 0.529 126 Y N -0.436 119.989 120.300 0.208 0.000 2.513 126 Y HA 0.508 5.058 4.550 -0.000 0.000 0.341 126 Y C 1.211 177.247 175.900 0.226 0.000 1.075 126 Y CA -0.152 58.078 58.100 0.217 0.000 1.190 126 Y CB 1.154 39.785 38.460 0.286 0.000 1.111 126 Y HN 0.951 nan 8.280 nan 0.000 0.644 127 G N -0.695 108.259 108.800 0.256 0.000 2.541 127 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.201 127 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.201 127 G C 0.109 175.095 174.900 0.144 0.000 1.026 127 G CA -0.392 44.829 45.100 0.202 0.000 0.687 127 G HN 0.545 nan 8.290 nan 0.000 0.492 128 C N 2.682 122.076 119.300 0.156 0.000 2.648 128 C HA 0.602 5.062 4.460 -0.000 0.000 0.415 128 C C 1.488 176.521 174.990 0.070 0.000 1.366 128 C CA 1.211 60.291 59.018 0.103 0.000 1.756 128 C CB -1.263 26.543 27.740 0.110 0.000 2.549 128 C HN 1.801 nan 8.230 nan 0.000 0.597 129 S N 0.000 115.731 115.700 0.052 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.222 58.200 0.037 0.000 1.107 129 S CB 0.000 63.219 63.200 0.031 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517