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_H 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 0.000 177.549 177.584 -0.059 0.000 1.274 9 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 9 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 10 N N 1.212 119.879 118.700 -0.054 0.000 2.272 10 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 10 N C 1.688 177.114 175.510 -0.139 0.000 1.014 10 N CA 1.663 54.661 53.050 -0.087 0.000 0.870 10 N CB -0.337 38.108 38.487 -0.070 0.000 0.975 10 N HN 0.430 nan 8.380 nan 0.000 0.433 11 S N 0.022 115.650 115.700 -0.121 0.000 2.383 11 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 11 S C 1.963 176.426 174.600 -0.229 0.000 1.026 11 S CA 1.143 59.262 58.200 -0.135 0.000 0.981 11 S CB -0.193 62.956 63.200 -0.084 0.000 0.818 11 S HN 0.421 nan 8.310 nan 0.000 0.472 12 T N 1.903 116.281 114.554 -0.293 0.000 2.737 12 T HA -0.043 4.307 4.350 -0.000 0.000 0.265 12 T C 1.966 176.151 174.700 -0.858 0.000 1.038 12 T CA 1.324 63.086 62.100 -0.563 0.000 1.144 12 T CB -0.392 68.220 68.868 -0.427 0.000 0.866 12 T HN 0.213 nan 8.240 nan 0.000 0.434 13 V N 1.738 121.332 119.914 -0.533 0.000 2.343 13 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 13 V C 2.514 178.403 176.094 -0.343 0.000 1.051 13 V CA 1.452 63.451 62.300 -0.503 0.000 1.036 13 V CB -0.822 30.707 31.823 -0.490 0.000 0.654 13 V HN 0.415 nan 8.190 nan 0.000 0.451 14 L N 0.126 121.169 121.223 -0.301 0.000 2.083 14 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 14 L C 2.735 179.485 176.870 -0.200 0.000 1.083 14 L CA 1.846 56.533 54.840 -0.254 0.000 0.752 14 L CB -0.656 41.262 42.059 -0.235 0.000 0.899 14 L HN 0.418 nan 8.230 nan 0.000 0.433 15 S N -0.215 115.377 115.700 -0.179 0.000 2.383 15 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 15 S C 2.025 176.720 174.600 0.158 0.000 1.026 15 S CA 0.995 59.184 58.200 -0.019 0.000 0.981 15 S CB -0.335 62.882 63.200 0.027 0.000 0.818 15 S HN 0.342 nan 8.310 nan 0.000 0.472 16 F N 0.983 120.943 119.950 0.017 0.000 2.095 16 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 16 F C 2.748 178.550 175.800 0.004 0.000 1.104 16 F CA 0.929 58.948 58.000 0.032 0.000 1.232 16 F CB -0.395 38.588 39.000 -0.029 0.000 0.987 16 F HN 0.376 nan 8.300 nan 0.000 0.475 17 C N -0.386 118.993 119.300 0.132 0.000 2.467 17 C HA 0.059 4.519 4.460 -0.000 0.000 0.279 17 C C 3.043 177.976 174.990 -0.094 0.000 1.347 17 C CA 0.567 59.589 59.018 0.007 0.000 1.748 17 C CB -1.360 26.333 27.740 -0.078 0.000 1.977 17 C HN 0.505 nan 8.230 nan 0.000 0.501 18 A N 0.309 122.997 122.820 -0.221 0.000 1.940 18 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 18 A C 1.662 178.930 177.584 -0.526 0.000 1.176 18 A CA 1.594 53.363 52.037 -0.448 0.000 0.631 18 A CB -0.734 17.851 19.000 -0.692 0.000 0.814 18 A HN 0.620 nan 8.150 nan 0.000 0.446 19 F N -0.279 119.699 119.950 0.047 0.000 2.727 19 F HA 0.419 4.946 4.527 -0.000 0.000 0.302 19 F C 1.475 177.303 175.800 0.047 0.000 1.097 19 F CA -0.067 57.964 58.000 0.051 0.000 1.330 19 F CB 0.020 39.056 39.000 0.059 0.000 1.084 19 F HN 0.190 nan 8.300 nan 0.000 0.578 20 A N 0.586 123.482 122.820 0.128 0.000 2.425 20 A HA 0.291 4.611 4.320 -0.000 0.000 0.242 20 A C 1.479 179.109 177.584 0.077 0.000 1.077 20 A CA 0.076 52.171 52.037 0.097 0.000 0.781 20 A CB 0.350 19.390 19.000 0.068 0.000 1.020 20 A HN 0.255 nan 8.150 nan 0.000 0.494 21 V N -1.326 118.629 119.914 0.069 0.000 2.970 21 V HA 0.080 4.200 4.120 -0.000 0.000 0.260 21 V C 0.421 176.546 176.094 0.052 0.000 1.100 21 V CA 1.740 64.075 62.300 0.059 0.000 1.122 21 V CB -0.520 31.332 31.823 0.048 0.000 0.721 21 V HN 0.756 nan 8.190 nan 0.000 0.483 22 D N 0.019 120.451 120.400 0.053 0.000 2.363 22 D HA 0.349 4.989 4.640 -0.000 0.000 0.258 22 D C -2.168 174.168 176.300 0.059 0.000 1.259 22 D CA -1.772 52.264 54.000 0.059 0.000 0.921 22 D CB 2.023 42.852 40.800 0.049 0.000 1.201 22 D HN 0.060 nan 8.370 nan 0.000 0.524 23 P HA -0.126 nan 4.420 nan 0.000 0.216 23 P C 1.206 178.502 177.300 -0.006 0.000 1.153 23 P CA 1.476 64.573 63.100 -0.004 0.000 0.858 23 P CB 0.379 32.036 31.700 -0.072 0.000 0.789 24 A N -0.110 122.725 122.820 0.024 0.000 1.877 24 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 24 A C 2.291 179.927 177.584 0.087 0.000 1.186 24 A CA 1.932 53.998 52.037 0.048 0.000 0.620 24 A CB -1.226 17.831 19.000 0.095 0.000 0.822 24 A HN 0.119 nan 8.150 nan 0.000 0.443 25 K N -0.425 120.016 120.400 0.068 0.000 2.097 25 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 25 K C 2.131 178.768 176.600 0.062 0.000 1.049 25 K CA 1.105 57.424 56.287 0.054 0.000 0.933 25 K CB -0.290 32.234 32.500 0.040 0.000 0.717 25 K HN 0.387 nan 8.250 nan 0.000 0.442 26 A N 0.363 123.228 122.820 0.076 0.000 1.898 26 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 26 A C 2.034 179.713 177.584 0.159 0.000 1.181 26 A CA 1.316 53.408 52.037 0.091 0.000 0.620 26 A CB -0.846 18.203 19.000 0.082 0.000 0.819 26 A HN 0.540 nan 8.150 nan 0.000 0.442 27 Y N 0.849 121.159 120.300 0.015 0.000 2.181 27 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 27 Y C 2.185 178.155 175.900 0.116 0.000 1.146 27 Y CA 2.063 60.189 58.100 0.043 0.000 1.164 27 Y CB -0.389 38.044 38.460 -0.045 0.000 0.982 27 Y HN 0.298 nan 8.280 nan 0.000 0.515 28 K N -0.096 120.309 120.400 0.009 0.000 2.032 28 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 28 K C 1.756 178.311 176.600 -0.076 0.000 1.048 28 K CA 1.745 57.977 56.287 -0.091 0.000 0.927 28 K CB -0.231 32.256 32.500 -0.022 0.000 0.712 28 K HN 0.304 nan 8.250 nan 0.000 0.441 29 D N -0.238 120.158 120.400 -0.007 0.000 2.178 29 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 29 D C 1.743 178.044 176.300 0.002 0.000 0.980 29 D CA 0.958 54.953 54.000 -0.009 0.000 0.842 29 D CB -0.184 40.621 40.800 0.008 0.000 0.948 29 D HN 0.253 nan 8.370 nan 0.000 0.472 30 Y N 1.518 121.765 120.300 -0.088 0.000 2.181 30 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 30 Y C 2.156 177.980 175.900 -0.126 0.000 1.146 30 Y CA 1.253 59.314 58.100 -0.065 0.000 1.164 30 Y CB -0.421 38.055 38.460 0.027 0.000 0.982 30 Y HN -0.123 nan 8.280 nan 0.000 0.515 31 L N 0.067 121.134 121.223 -0.260 0.000 2.083 31 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 31 L C 2.822 179.526 176.870 -0.276 0.000 1.083 31 L CA 1.119 55.733 54.840 -0.377 0.000 0.752 31 L CB -0.957 40.873 42.059 -0.381 0.000 0.899 31 L HN 0.390 nan 8.230 nan 0.000 0.433 32 A N -0.913 121.792 122.820 -0.192 0.000 1.972 32 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 32 A C 2.316 179.815 177.584 -0.142 0.000 1.169 32 A CA 1.799 53.754 52.037 -0.138 0.000 0.635 32 A CB -0.442 18.501 19.000 -0.095 0.000 0.810 32 A HN 0.365 nan 8.150 nan 0.000 0.446 33 S N -1.520 114.076 115.700 -0.174 0.000 2.660 33 S HA 0.339 4.809 4.470 -0.000 0.000 0.223 33 S C 1.388 175.871 174.600 -0.194 0.000 0.963 33 S CA 0.879 58.984 58.200 -0.158 0.000 0.932 33 S CB -0.094 63.024 63.200 -0.137 0.000 0.775 33 S HN 1.537 nan 8.310 nan 0.000 0.531 34 G N 0.913 109.571 108.800 -0.238 0.000 2.179 34 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 34 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 34 G C 0.365 175.081 174.900 -0.308 0.000 0.990 34 G CA -0.384 44.587 45.100 -0.215 0.000 0.646 34 G HN 0.799 nan 8.290 nan 0.000 0.517 35 G N -0.304 108.128 108.800 -0.612 0.000 2.559 35 G HA2 0.404 4.364 3.960 -0.000 0.000 0.235 35 G HA3 0.404 4.364 3.960 -0.000 0.000 0.235 35 G C 0.152 174.818 174.900 -0.390 0.000 1.266 35 G CA 0.653 45.195 45.100 -0.931 0.000 0.847 35 G HN 0.633 nan 8.290 nan 0.000 0.583 36 Q N 1.165 120.952 119.800 -0.022 0.000 2.288 36 Q HA 0.268 4.608 4.340 -0.000 0.000 0.254 36 Q C -2.123 174.033 176.000 0.261 0.000 0.932 36 Q CA -1.540 54.324 55.803 0.102 0.000 0.902 36 Q CB 1.032 29.839 28.738 0.115 0.000 1.203 36 Q HN 0.239 nan 8.270 nan 0.000 0.415 37 P HA -0.012 nan 4.420 nan 0.000 0.268 37 P C -0.684 176.750 177.300 0.224 0.000 1.208 37 P CA 0.170 63.419 63.100 0.249 0.000 0.777 37 P CB 0.467 32.247 31.700 0.133 0.000 0.875 38 I N 1.137 121.844 120.570 0.228 0.000 2.648 38 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 38 I C 1.419 177.543 176.117 0.012 0.000 1.153 38 I CA 0.703 62.029 61.300 0.043 0.000 1.426 38 I CB 0.267 38.191 38.000 -0.126 0.000 1.381 38 I HN 0.471 nan 8.210 nan 0.000 0.571 39 T N 1.285 115.841 114.554 0.004 0.000 2.819 39 T HA 0.383 4.733 4.350 -0.000 0.000 0.271 39 T C 0.454 175.155 174.700 0.002 0.000 0.986 39 T CA -0.736 61.369 62.100 0.010 0.000 0.989 39 T CB 0.988 69.872 68.868 0.027 0.000 1.396 39 T HN 0.592 nan 8.240 nan 0.000 0.597 40 N N -0.923 117.794 118.700 0.028 0.000 2.776 40 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 40 N C -0.692 174.847 175.510 0.048 0.000 1.111 40 N CA 0.341 53.413 53.050 0.035 0.000 0.711 40 N CB -2.277 36.218 38.487 0.013 0.000 1.065 40 N HN 0.731 nan 8.380 nan 0.000 0.556 41 C N 0.775 120.123 119.300 0.081 0.000 2.435 41 C HA 0.515 4.975 4.460 -0.000 0.000 0.375 41 C C 1.522 176.666 174.990 0.257 0.000 1.281 41 C CA -1.149 57.947 59.018 0.130 0.000 1.963 41 C CB 0.480 28.252 27.740 0.053 0.000 2.490 41 C HN 0.252 nan 8.230 nan 0.000 0.557 42 V N 2.382 122.423 119.914 0.212 0.000 2.649 42 V HA 0.521 4.641 4.120 -0.000 0.000 0.292 42 V C -0.283 175.891 176.094 0.133 0.000 1.055 42 V CA -0.355 62.037 62.300 0.153 0.000 1.023 42 V CB 0.596 32.477 31.823 0.096 0.000 0.992 42 V HN 0.861 nan 8.190 nan 0.000 0.480 43 K N 5.724 126.100 120.400 -0.041 0.000 2.259 43 K HA 0.749 5.069 4.320 -0.000 0.000 0.249 43 K C -0.860 175.670 176.600 -0.117 0.000 0.942 43 K CA -0.862 55.268 56.287 -0.262 0.000 0.816 43 K CB 2.037 34.267 32.500 -0.449 0.000 1.155 43 K HN 0.789 nan 8.250 nan 0.000 0.428 44 M N 1.518 121.055 119.600 -0.103 0.000 2.602 44 M HA 0.367 4.847 4.480 -0.000 0.000 0.312 44 M C -0.688 175.556 176.300 -0.094 0.000 1.181 44 M CA -1.350 53.919 55.300 -0.051 0.000 0.910 44 M CB 0.756 33.371 32.600 0.024 0.000 1.723 44 M HN 0.452 nan 8.290 nan 0.000 0.459 45 L N 2.117 123.295 121.223 -0.077 0.000 2.410 45 L HA 0.281 4.621 4.340 -0.000 0.000 0.273 45 L C -0.695 176.128 176.870 -0.079 0.000 1.144 45 L CA 0.125 54.921 54.840 -0.074 0.000 0.863 45 L CB 0.481 42.509 42.059 -0.052 0.000 1.140 45 L HN 0.919 nan 8.230 nan 0.000 0.463 46 C N 4.817 124.070 119.300 -0.077 0.000 2.303 46 C HA 0.403 4.863 4.460 -0.000 0.000 0.341 46 C C 1.655 176.637 174.990 -0.013 0.000 1.244 46 C CA 0.012 58.990 59.018 -0.068 0.000 1.765 46 C CB -0.515 27.157 27.740 -0.113 0.000 2.379 46 C HN 0.977 nan 8.230 nan 0.000 0.530 47 T N 2.795 117.391 114.554 0.071 0.000 3.366 47 T HA 0.247 4.597 4.350 -0.000 0.000 0.249 47 T C 0.245 175.070 174.700 0.208 0.000 1.028 47 T CA 0.256 62.415 62.100 0.099 0.000 0.938 47 T CB -0.776 68.115 68.868 0.038 0.000 1.046 47 T HN 1.019 nan 8.240 nan 0.000 0.587 48 H N -2.885 116.161 119.070 -0.040 0.000 2.921 48 H HA 0.203 4.759 4.556 -0.000 0.000 0.287 48 H C -1.583 173.731 175.328 -0.024 0.000 1.434 48 H CA -0.897 55.134 56.048 -0.028 0.000 1.178 48 H CB 0.179 29.925 29.762 -0.026 0.000 1.836 48 H HN -0.005 nan 8.280 nan 0.000 0.495 49 T N 1.890 116.366 114.554 -0.131 0.000 2.769 49 T HA 0.376 4.726 4.350 -0.000 0.000 0.293 49 T C 1.180 175.601 174.700 -0.464 0.000 0.931 49 T CA 0.639 62.610 62.100 -0.215 0.000 1.139 49 T CB 0.085 68.910 68.868 -0.073 0.000 0.881 49 T HN 0.692 nan 8.240 nan 0.000 0.532 50 G N 2.257 110.703 108.800 -0.590 0.000 2.684 50 G HA2 0.246 4.206 3.960 -0.000 0.000 0.255 50 G HA3 0.246 4.206 3.960 -0.000 0.000 0.255 50 G C 1.336 176.142 174.900 -0.157 0.000 1.219 50 G CA -0.154 44.622 45.100 -0.541 0.000 0.901 50 G HN 0.736 nan 8.290 nan 0.000 0.548 51 T N -3.289 111.246 114.554 -0.032 0.000 2.962 51 T HA 0.203 4.553 4.350 -0.000 0.000 0.270 51 T C 1.948 176.651 174.700 0.004 0.000 1.088 51 T CA 1.270 63.377 62.100 0.011 0.000 1.127 51 T CB -0.194 68.696 68.868 0.036 0.000 0.883 51 T HN 2.172 nan 8.240 nan 0.000 0.493 52 G N 0.729 109.527 108.800 -0.003 0.000 2.157 52 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 52 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 52 G C -0.118 174.804 174.900 0.037 0.000 0.979 52 G CA 0.074 45.190 45.100 0.027 0.000 0.650 52 G HN 0.691 nan 8.290 nan 0.000 0.529 53 Q N -0.412 119.393 119.800 0.008 0.000 2.421 53 Q HA 0.572 4.912 4.340 -0.000 0.000 0.255 53 Q C 1.819 177.774 176.000 -0.075 0.000 1.013 53 Q CA 0.155 55.934 55.803 -0.040 0.000 0.895 53 Q CB 0.961 29.678 28.738 -0.035 0.000 1.271 53 Q HN 0.549 nan 8.270 nan 0.000 0.460 54 A N 3.498 126.156 122.820 -0.270 0.000 1.858 54 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 54 A C 0.782 178.257 177.584 -0.182 0.000 1.190 54 A CA 1.216 52.960 52.037 -0.488 0.000 0.617 54 A CB 0.067 18.153 19.000 -1.522 0.000 0.827 54 A HN 0.677 nan 8.150 nan 0.000 0.443 55 I N 0.301 120.773 120.570 -0.164 0.000 2.447 55 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 55 I C -0.426 175.699 176.117 0.013 0.000 1.023 55 I CA -0.332 60.951 61.300 -0.028 0.000 1.083 55 I CB 2.328 40.293 38.000 -0.058 0.000 1.245 55 I HN 0.314 nan 8.210 nan 0.000 0.434 56 T N 1.180 115.790 114.554 0.094 0.000 2.841 56 T HA 0.337 4.687 4.350 -0.000 0.000 0.296 56 T C 0.702 175.522 174.700 0.201 0.000 1.166 56 T CA -0.637 61.533 62.100 0.117 0.000 1.007 56 T CB 1.828 70.763 68.868 0.112 0.000 1.253 56 T HN 0.310 nan 8.240 nan 0.000 0.511 57 V N -1.510 118.507 119.914 0.171 0.000 3.041 57 V HA 0.284 4.404 4.120 -0.000 0.000 0.260 57 V C 0.822 177.112 176.094 0.325 0.000 1.105 57 V CA 1.187 63.615 62.300 0.214 0.000 1.125 57 V CB -1.593 30.299 31.823 0.115 0.000 0.730 57 V HN 1.263 nan 8.190 nan 0.000 0.479 58 T N -3.862 110.802 114.554 0.184 0.000 2.864 58 T HA 0.609 4.959 4.350 -0.000 0.000 0.299 58 T C -3.389 171.176 174.700 -0.225 0.000 1.166 58 T CA -2.176 59.832 62.100 -0.154 0.000 1.007 58 T CB 1.682 70.491 68.868 -0.098 0.000 1.219 58 T HN 0.019 nan 8.240 nan 0.000 0.506 59 P HA 0.244 nan 4.420 nan 0.000 0.263 59 P C -0.035 177.239 177.300 -0.044 0.000 1.195 59 P CA 0.164 63.126 63.100 -0.231 0.000 0.762 59 P CB 0.258 31.790 31.700 -0.280 0.000 0.799 60 E N 1.647 121.841 120.200 -0.009 0.000 2.887 60 E HA 0.193 4.543 4.350 -0.000 0.000 0.206 60 E C 0.088 176.638 176.600 -0.084 0.000 0.983 60 E CA -0.450 55.923 56.400 -0.046 0.000 1.141 60 E CB 0.615 30.331 29.700 0.028 0.000 1.061 60 E HN 0.384 nan 8.360 nan 0.000 0.468 61 A N 1.197 123.970 122.820 -0.079 0.000 2.546 61 A HA 0.089 4.409 4.320 -0.000 0.000 0.243 61 A C 0.544 178.070 177.584 -0.096 0.000 1.063 61 A CA 0.156 52.159 52.037 -0.056 0.000 0.757 61 A CB -0.111 18.857 19.000 -0.053 0.000 0.991 61 A HN 0.207 nan 8.150 nan 0.000 0.503 62 N N 1.201 119.873 118.700 -0.046 0.000 2.327 62 N HA 0.153 4.893 4.740 -0.000 0.000 0.257 62 N C 0.941 176.428 175.510 -0.037 0.000 1.281 62 N CA -0.788 52.237 53.050 -0.041 0.000 0.942 62 N CB 0.103 38.592 38.487 0.004 0.000 1.199 62 N HN 0.587 nan 8.380 nan 0.000 0.532 63 M N 0.465 120.049 119.600 -0.026 0.000 2.686 63 M HA -0.017 4.463 4.480 -0.000 0.000 0.246 63 M C 0.047 176.342 176.300 -0.008 0.000 1.096 63 M CA 1.159 56.446 55.300 -0.021 0.000 1.076 63 M CB -0.772 31.819 32.600 -0.015 0.000 1.504 63 M HN 0.421 nan 8.290 nan 0.000 0.524 64 D N -0.197 120.206 120.400 0.004 0.000 2.398 64 D HA 0.175 4.815 4.640 -0.000 0.000 0.210 64 D C 0.434 176.740 176.300 0.010 0.000 1.094 64 D CA 0.235 54.244 54.000 0.015 0.000 0.839 64 D CB 0.823 41.645 40.800 0.037 0.000 0.963 64 D HN 0.384 nan 8.370 nan 0.000 0.506 65 Q N -0.054 119.748 119.800 0.003 0.000 2.633 65 Q HA 0.562 4.902 4.340 -0.000 0.000 0.292 65 Q C -0.509 175.484 176.000 -0.012 0.000 1.089 65 Q CA -0.824 54.981 55.803 0.003 0.000 0.811 65 Q CB 2.421 31.182 28.738 0.039 0.000 1.472 65 Q HN -0.121 nan 8.270 nan 0.000 0.464 66 E N 0.110 120.314 120.200 0.006 0.000 2.340 66 E HA 0.449 4.799 4.350 -0.000 0.000 0.273 66 E C -1.389 175.181 176.600 -0.051 0.000 0.891 66 E CA -0.607 55.747 56.400 -0.078 0.000 0.757 66 E CB 2.365 31.984 29.700 -0.135 0.000 1.231 66 E HN 0.290 nan 8.360 nan 0.000 0.439 67 S N 1.816 117.423 115.700 -0.156 0.000 2.429 67 S HA 0.476 4.946 4.470 -0.000 0.000 0.302 67 S C -0.946 173.567 174.600 -0.145 0.000 1.115 67 S CA -0.521 57.663 58.200 -0.026 0.000 1.095 67 S CB 0.077 63.275 63.200 -0.003 0.000 0.987 67 S HN 0.249 nan 8.310 nan 0.000 0.474 68 F N 0.978 121.000 119.950 0.120 0.000 2.523 68 F HA 0.585 5.112 4.527 -0.000 0.000 0.329 68 F C 1.140 177.013 175.800 0.122 0.000 1.061 68 F CA -0.860 57.201 58.000 0.101 0.000 0.967 68 F CB 0.950 39.984 39.000 0.056 0.000 1.218 68 F HN 0.585 nan 8.300 nan 0.000 0.480 69 G N 0.637 109.594 108.800 0.261 0.000 2.361 69 G HA2 0.362 4.322 3.960 -0.000 0.000 0.260 69 G HA3 0.362 4.322 3.960 -0.000 0.000 0.260 69 G C 0.907 175.841 174.900 0.057 0.000 1.261 69 G CA -0.022 45.129 45.100 0.085 0.000 0.897 69 G HN 0.954 nan 8.290 nan 0.000 0.499 70 G N 2.625 111.394 108.800 -0.051 0.000 2.553 70 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 70 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 70 G C 2.055 176.970 174.900 0.024 0.000 1.195 70 G CA 1.705 46.805 45.100 0.001 0.000 0.779 70 G HN 1.001 nan 8.290 nan 0.000 0.577 71 A N 0.335 123.158 122.820 0.005 0.000 1.940 71 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 71 A C 2.687 180.278 177.584 0.012 0.000 1.176 71 A CA 2.343 54.398 52.037 0.030 0.000 0.631 71 A CB -0.708 18.309 19.000 0.028 0.000 0.814 71 A HN 0.336 nan 8.150 nan 0.000 0.446 72 S N -1.366 114.344 115.700 0.017 0.000 2.400 72 S HA -0.181 4.289 4.470 -0.000 0.000 0.232 72 S C 1.555 176.139 174.600 -0.028 0.000 1.025 72 S CA 1.455 59.661 58.200 0.010 0.000 0.993 72 S CB -0.513 62.728 63.200 0.068 0.000 0.808 72 S HN 0.721 nan 8.310 nan 0.000 0.478 73 C N 0.344 119.636 119.300 -0.013 0.000 2.697 73 C HA 0.377 4.837 4.460 -0.000 0.000 0.267 73 C C 1.230 176.184 174.990 -0.061 0.000 1.278 73 C CA -1.418 57.565 59.018 -0.057 0.000 1.708 73 C CB -1.555 26.176 27.740 -0.015 0.000 1.860 73 C HN 0.592 nan 8.230 nan 0.000 0.589 74 C N 1.584 120.858 119.300 -0.045 0.000 2.325 74 C HA 0.401 4.861 4.460 -0.000 0.000 0.347 74 C C 1.724 176.593 174.990 -0.201 0.000 1.263 74 C CA -0.538 58.455 59.018 -0.041 0.000 1.806 74 C CB -0.944 26.853 27.740 0.094 0.000 2.405 74 C HN 0.628 nan 8.230 nan 0.000 0.537 75 L N 5.956 126.966 121.223 -0.356 0.000 2.042 75 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 75 L C 1.657 178.130 176.870 -0.662 0.000 1.076 75 L CA 2.220 56.707 54.840 -0.587 0.000 0.749 75 L CB -0.839 40.770 42.059 -0.750 0.000 0.893 75 L HN 0.887 nan 8.230 nan 0.000 0.432 76 Y N -2.036 118.080 120.300 -0.306 0.000 2.200 76 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 76 Y C 2.712 178.392 175.900 -0.367 0.000 1.137 76 Y CA 1.362 59.188 58.100 -0.457 0.000 1.163 76 Y CB -1.187 36.715 38.460 -0.929 0.000 0.988 76 Y HN 0.219 nan 8.280 nan 0.000 0.518 77 C N -0.102 119.137 119.300 -0.102 0.000 2.453 77 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 77 C C 2.726 177.558 174.990 -0.264 0.000 1.262 77 C CA 0.671 59.682 59.018 -0.012 0.000 1.718 77 C CB -0.789 27.006 27.740 0.092 0.000 2.031 77 C HN 0.453 nan 8.230 nan 0.000 0.480 78 R N -0.018 120.300 120.500 -0.304 0.000 2.159 78 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 78 R C 1.779 177.745 176.300 -0.557 0.000 1.131 78 R CA 1.211 57.066 56.100 -0.407 0.000 0.982 78 R CB -0.872 29.236 30.300 -0.319 0.000 0.868 78 R HN 0.531 nan 8.270 nan 0.000 0.453 79 C N -0.550 118.471 119.300 -0.465 0.000 2.697 79 C HA 0.138 4.598 4.460 -0.000 0.000 0.267 79 C C 0.282 175.110 174.990 -0.271 0.000 1.278 79 C CA -0.454 58.337 59.018 -0.379 0.000 1.708 79 C CB -1.119 26.419 27.740 -0.337 0.000 1.860 79 C HN 0.543 nan 8.230 nan 0.000 0.589 80 H N 0.259 119.281 119.070 -0.080 0.000 2.820 80 H HA -0.172 4.384 4.556 -0.000 0.000 0.295 80 H C 0.040 175.362 175.328 -0.009 0.000 1.187 80 H CA 1.510 57.544 56.048 -0.025 0.000 1.144 80 H CB -2.086 27.659 29.762 -0.029 0.000 1.354 80 H HN 0.661 nan 8.280 nan 0.000 0.395 81 I N -2.552 118.045 120.570 0.045 0.000 2.797 81 I HA 0.487 4.657 4.170 -0.000 0.000 0.307 81 I C 0.293 176.494 176.117 0.141 0.000 1.033 81 I CA -1.159 60.181 61.300 0.066 0.000 1.071 81 I CB 1.807 39.805 38.000 -0.004 0.000 1.255 81 I HN -0.312 nan 8.210 nan 0.000 0.445 82 D N 2.364 122.885 120.400 0.201 0.000 2.419 82 D HA 0.106 4.746 4.640 -0.000 0.000 0.236 82 D C -0.164 176.167 176.300 0.052 0.000 1.165 82 D CA 0.605 54.828 54.000 0.372 0.000 0.882 82 D CB 0.330 41.342 40.800 0.354 0.000 1.201 82 D HN 0.520 nan 8.370 nan 0.000 0.443 83 H N 0.574 119.405 119.070 -0.398 0.000 2.509 83 H HA 0.241 4.797 4.556 -0.000 0.000 0.359 83 H C -1.013 173.847 175.328 -0.781 0.000 1.253 83 H CA -1.091 54.489 56.048 -0.780 0.000 1.373 83 H CB 0.437 29.648 29.762 -0.919 0.000 1.555 83 H HN 0.281 nan 8.280 nan 0.000 0.586 84 P HA 0.067 nan 4.420 nan 0.000 0.233 84 P C -0.228 176.872 177.300 -0.333 0.000 1.119 84 P CA 0.030 62.847 63.100 -0.470 0.000 0.951 84 P CB 0.825 32.226 31.700 -0.499 0.000 1.004 90 C N 2.811 121.977 119.300 -0.223 0.000 2.285 90 C HA 0.471 4.931 4.460 -0.000 0.000 0.335 90 C C 0.673 175.613 174.990 -0.083 0.000 1.267 90 C CA 0.256 59.079 59.018 -0.325 0.000 1.762 90 C CB -0.580 26.893 27.740 -0.445 0.000 2.365 90 C HN 0.650 nan 8.230 nan 0.000 0.527 91 D N 3.529 123.915 120.400 -0.024 0.000 2.340 91 D HA 0.005 4.645 4.640 -0.000 0.000 0.220 91 D C 1.117 177.432 176.300 0.026 0.000 1.039 91 D CA 0.371 54.372 54.000 0.002 0.000 0.866 91 D CB -0.011 40.792 40.800 0.005 0.000 0.913 91 D HN 0.632 nan 8.370 nan 0.000 0.523 92 L N -0.671 120.581 121.223 0.049 0.000 2.388 92 L HA 0.165 4.505 4.340 -0.000 0.000 0.209 92 L C 1.279 178.154 176.870 0.009 0.000 1.061 92 L CA -0.384 54.488 54.840 0.054 0.000 0.834 92 L CB -0.103 42.017 42.059 0.101 0.000 1.029 92 L HN -0.093 nan 8.230 nan 0.000 0.473 93 K N 1.003 121.411 120.400 0.014 0.000 2.491 93 K HA 0.085 4.405 4.320 -0.000 0.000 0.279 93 K C 1.016 177.584 176.600 -0.053 0.000 1.026 93 K CA 1.028 57.308 56.287 -0.012 0.000 1.070 93 K CB 0.237 32.742 32.500 0.009 0.000 0.887 93 K HN 0.302 nan 8.250 nan 0.000 0.481 94 G N 3.088 111.827 108.800 -0.102 0.000 2.199 94 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 94 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 94 G C -0.058 174.707 174.900 -0.224 0.000 0.982 94 G CA 0.458 45.481 45.100 -0.128 0.000 0.632 94 G HN 0.594 nan 8.290 nan 0.000 0.529 95 K N -0.976 119.278 120.400 -0.244 0.000 2.393 95 K HA 0.690 5.010 4.320 -0.000 0.000 0.241 95 K C -0.898 175.381 176.600 -0.535 0.000 1.055 95 K CA -0.832 55.304 56.287 -0.251 0.000 0.951 95 K CB 1.041 33.516 32.500 -0.042 0.000 1.285 95 K HN 0.102 nan 8.250 nan 0.000 0.500 96 Y N -0.209 120.134 120.300 0.072 0.000 2.393 96 Y HA 0.323 4.873 4.550 -0.000 0.000 0.341 96 Y C -0.332 175.640 175.900 0.120 0.000 0.988 96 Y CA -1.007 57.149 58.100 0.093 0.000 1.078 96 Y CB 1.801 40.303 38.460 0.069 0.000 1.203 96 Y HN 0.041 nan 8.280 nan 0.000 0.453 97 V N 3.565 123.647 119.914 0.281 0.000 2.370 97 V HA 0.342 4.462 4.120 -0.000 0.000 0.283 97 V C -0.655 175.658 176.094 0.364 0.000 1.023 97 V CA -0.945 61.542 62.300 0.312 0.000 0.857 97 V CB 1.341 33.356 31.823 0.319 0.000 0.985 97 V HN 0.639 nan 8.190 nan 0.000 0.443 98 Q N 4.455 124.466 119.800 0.353 0.000 2.296 98 Q HA 0.600 4.940 4.340 -0.000 0.000 0.257 98 Q C -0.729 175.491 176.000 0.367 0.000 0.942 98 Q CA 0.205 56.195 55.803 0.312 0.000 0.939 98 Q CB 1.436 30.305 28.738 0.219 0.000 1.198 98 Q HN 0.617 nan 8.270 nan 0.000 0.429 99 I N 4.344 125.001 120.570 0.145 0.000 2.465 99 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 99 I C -2.303 173.653 176.117 -0.269 0.000 1.014 99 I CA -2.687 58.441 61.300 -0.287 0.000 1.093 99 I CB 2.149 39.913 38.000 -0.393 0.000 1.267 99 I HN 0.330 nan 8.210 nan 0.000 0.431 100 P HA 0.032 nan 4.420 nan 0.000 0.262 100 P C 0.753 177.942 177.300 -0.185 0.000 1.182 100 P CA 0.265 63.229 63.100 -0.227 0.000 0.761 100 P CB 0.527 32.081 31.700 -0.244 0.000 0.795 101 T N 0.966 115.479 114.554 -0.069 0.000 2.685 101 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 101 T C 1.626 176.302 174.700 -0.039 0.000 1.034 101 T CA 2.423 64.504 62.100 -0.033 0.000 1.149 101 T CB -1.090 67.771 68.868 -0.012 0.000 0.860 101 T HN 0.595 nan 8.240 nan 0.000 0.449 102 T N -1.342 113.191 114.554 -0.035 0.000 3.163 102 T HA 0.006 4.356 4.350 -0.000 0.000 0.260 102 T C 1.635 176.310 174.700 -0.042 0.000 1.156 102 T CA 0.425 62.515 62.100 -0.017 0.000 1.072 102 T CB -0.793 68.084 68.868 0.015 0.000 0.937 102 T HN 0.442 nan 8.240 nan 0.000 0.528 103 C N 1.100 120.322 119.300 -0.130 0.000 3.104 103 C HA 0.715 5.175 4.460 -0.000 0.000 0.284 103 C C 2.444 177.296 174.990 -0.230 0.000 1.326 103 C CA -0.470 58.442 59.018 -0.177 0.000 1.725 103 C CB -1.072 26.460 27.740 -0.347 0.000 2.156 103 C HN 0.709 nan 8.230 nan 0.000 0.638 104 A N 1.799 124.523 122.820 -0.159 0.000 2.252 104 A HA -0.043 4.277 4.320 -0.000 0.000 0.207 104 A C 1.547 179.088 177.584 -0.071 0.000 1.194 104 A CA 0.817 52.782 52.037 -0.119 0.000 0.809 104 A CB -0.870 18.197 19.000 0.110 0.000 0.814 104 A HN 0.871 nan 8.150 nan 0.000 0.482 105 N N -1.296 117.375 118.700 -0.050 0.000 2.515 105 N HA -0.018 4.722 4.740 -0.000 0.000 0.185 105 N C 0.079 175.570 175.510 -0.033 0.000 1.109 105 N CA 0.817 53.857 53.050 -0.018 0.000 0.903 105 N CB 0.109 38.596 38.487 -0.001 0.000 0.969 105 N HN 0.187 nan 8.380 nan 0.000 0.450 106 D N -0.736 119.622 120.400 -0.069 0.000 2.846 106 D HA 0.252 4.892 4.640 -0.000 0.000 0.279 106 D C -2.169 174.081 176.300 -0.082 0.000 1.222 106 D CA -2.126 51.856 54.000 -0.030 0.000 0.769 106 D CB 0.974 41.800 40.800 0.042 0.000 1.299 106 D HN -0.124 nan 8.370 nan 0.000 0.537 107 P HA -0.151 nan 4.420 nan 0.000 0.215 107 P C 1.611 178.818 177.300 -0.156 0.000 1.153 107 P CA 0.588 63.465 63.100 -0.373 0.000 0.853 107 P CB 0.461 31.672 31.700 -0.815 0.000 0.788 108 V N -0.042 119.794 119.914 -0.130 0.000 2.261 108 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 108 V C 2.591 178.683 176.094 -0.003 0.000 1.047 108 V CA 2.588 64.813 62.300 -0.126 0.000 1.015 108 V CB -1.863 29.788 31.823 -0.286 0.000 0.642 108 V HN 0.181 nan 8.190 nan 0.000 0.446 109 G N -1.375 107.532 108.800 0.178 0.000 2.422 109 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 109 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 109 G C 1.548 176.463 174.900 0.026 0.000 1.140 109 G CA 0.702 45.947 45.100 0.242 0.000 0.775 109 G HN 0.440 nan 8.290 nan 0.000 0.545 110 F N 2.616 122.476 119.950 -0.150 0.000 2.091 110 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 110 F C 3.067 178.652 175.800 -0.358 0.000 1.103 110 F CA 2.448 60.261 58.000 -0.312 0.000 1.228 110 F CB -0.481 38.252 39.000 -0.444 0.000 0.984 110 F HN 0.225 nan 8.300 nan 0.000 0.477 111 T N -1.463 113.019 114.554 -0.119 0.000 2.995 111 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 111 T C 2.047 176.741 174.700 -0.010 0.000 1.091 111 T CA 1.339 63.413 62.100 -0.043 0.000 1.128 111 T CB -0.695 68.313 68.868 0.233 0.000 0.891 111 T HN 0.388 nan 8.240 nan 0.000 0.492 112 L N -0.341 120.862 121.223 -0.034 0.000 2.131 112 L HA 0.196 4.536 4.340 -0.000 0.000 0.206 112 L C 3.241 180.086 176.870 -0.042 0.000 1.087 112 L CA 0.869 55.715 54.840 0.010 0.000 0.767 112 L CB -0.275 41.809 42.059 0.043 0.000 0.917 112 L HN 0.171 nan 8.230 nan 0.000 0.441 113 R N -0.511 119.898 120.500 -0.151 0.000 2.119 113 R HA 0.029 4.369 4.340 -0.000 0.000 0.222 113 R C 0.510 176.679 176.300 -0.218 0.000 1.088 113 R CA 0.409 56.399 56.100 -0.184 0.000 0.984 113 R CB 0.048 30.205 30.300 -0.240 0.000 0.884 113 R HN 0.404 nan 8.270 nan 0.000 0.447 114 N N -0.033 118.448 118.700 -0.365 0.000 2.502 114 N HA 0.215 4.955 4.740 -0.000 0.000 0.280 114 N C -0.714 174.899 175.510 0.172 0.000 1.223 114 N CA -0.059 52.858 53.050 -0.221 0.000 0.966 114 N CB 1.813 39.854 38.487 -0.743 0.000 1.203 114 N HN -0.197 nan 8.380 nan 0.000 0.565 115 T N 0.366 115.111 114.554 0.318 0.000 2.824 115 T HA 0.314 4.664 4.350 -0.000 0.000 0.282 115 T C -0.129 174.761 174.700 0.316 0.000 0.993 115 T CA -0.531 61.745 62.100 0.293 0.000 0.967 115 T CB 1.628 70.586 68.868 0.150 0.000 0.960 115 T HN 0.072 nan 8.240 nan 0.000 0.441 116 V N 2.572 122.545 119.914 0.098 0.000 2.488 116 V HA 0.174 4.294 4.120 -0.000 0.000 0.277 116 V C 1.031 177.105 176.094 -0.034 0.000 1.046 116 V CA -0.938 61.285 62.300 -0.128 0.000 0.986 116 V CB 0.801 32.441 31.823 -0.305 0.000 0.989 116 V HN 1.125 nan 8.190 nan 0.000 0.475 117 C N 5.687 124.978 119.300 -0.015 0.000 2.648 117 C HA 0.160 4.620 4.460 -0.000 0.000 0.415 117 C C 2.204 177.179 174.990 -0.024 0.000 1.366 117 C CA 0.429 59.450 59.018 0.005 0.000 1.756 117 C CB -0.069 27.685 27.740 0.023 0.000 2.549 117 C HN 1.119 nan 8.230 nan 0.000 0.597 118 T N 2.902 117.448 114.554 -0.012 0.000 3.035 118 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 118 T C 1.362 176.053 174.700 -0.014 0.000 1.109 118 T CA 1.553 63.642 62.100 -0.018 0.000 1.119 118 T CB -0.188 68.674 68.868 -0.009 0.000 0.900 118 T HN 0.608 nan 8.240 nan 0.000 0.503 119 V N 1.655 121.564 119.914 -0.007 0.000 2.278 119 V HA -0.050 4.070 4.120 -0.000 0.000 0.238 119 V C 3.146 179.237 176.094 -0.006 0.000 1.039 119 V CA 1.441 63.739 62.300 -0.003 0.000 1.017 119 V CB -0.596 31.230 31.823 0.004 0.000 0.657 119 V HN 0.865 nan 8.190 nan 0.000 0.462 120 C N 0.162 119.461 119.300 -0.003 0.000 2.696 120 C HA 0.548 5.008 4.460 -0.000 0.000 0.264 120 C C 2.000 176.977 174.990 -0.021 0.000 1.288 120 C CA -0.188 58.828 59.018 -0.003 0.000 1.717 120 C CB -0.586 27.161 27.740 0.012 0.000 1.893 120 C HN 1.007 nan 8.230 nan 0.000 0.577 121 G N 0.863 109.637 108.800 -0.043 0.000 2.155 121 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 121 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 121 G C -0.084 174.729 174.900 -0.144 0.000 0.983 121 G CA 0.827 45.872 45.100 -0.092 0.000 0.676 121 G HN 0.637 nan 8.290 nan 0.000 0.528 122 M N -1.154 118.397 119.600 -0.082 0.000 2.573 122 M HA 0.544 5.024 4.480 -0.000 0.000 0.309 122 M C 0.169 176.467 176.300 -0.002 0.000 1.202 122 M CA -0.961 54.303 55.300 -0.061 0.000 0.975 122 M CB 1.002 33.638 32.600 0.060 0.000 1.600 122 M HN 0.169 nan 8.290 nan 0.000 0.479 123 W N 1.640 123.045 121.300 0.176 0.000 2.264 123 W HA 0.125 4.785 4.660 -0.000 0.000 0.331 123 W C 0.237 176.887 176.519 0.219 0.000 1.364 123 W CA -0.237 57.245 57.345 0.228 0.000 1.253 123 W CB 0.001 29.682 29.460 0.369 0.000 1.215 123 W HN 0.350 nan 8.180 nan 0.000 0.561 124 K N 2.021 122.671 120.400 0.417 0.000 2.451 124 K HA 0.262 4.582 4.320 -0.000 0.000 0.280 124 K C 1.019 177.757 176.600 0.229 0.000 1.020 124 K CA 1.567 57.998 56.287 0.241 0.000 1.008 124 K CB 0.364 32.965 32.500 0.168 0.000 0.917 124 K HN 0.665 nan 8.250 nan 0.000 0.478 125 G N 2.772 111.620 108.800 0.080 0.000 2.284 125 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.247 125 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.247 125 G C -0.229 174.479 174.900 -0.319 0.000 1.012 125 G CA 0.243 45.248 45.100 -0.158 0.000 0.618 125 G HN 0.538 nan 8.290 nan 0.000 0.521 126 Y N 0.196 120.620 120.300 0.205 0.000 2.470 126 Y HA 0.530 5.080 4.550 -0.000 0.000 0.352 126 Y C 1.301 177.339 175.900 0.230 0.000 0.967 126 Y CA -0.063 58.168 58.100 0.218 0.000 1.121 126 Y CB 1.027 39.659 38.460 0.288 0.000 1.149 126 Y HN 0.933 nan 8.280 nan 0.000 0.641 127 G N -1.005 107.948 108.800 0.254 0.000 3.180 127 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.197 127 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.197 127 G C 0.294 175.275 174.900 0.135 0.000 1.149 127 G CA -0.410 44.806 45.100 0.195 0.000 0.847 127 G HN 0.515 nan 8.290 nan 0.000 0.469 128 C N 2.764 122.153 119.300 0.148 0.000 2.608 128 C HA 0.482 4.942 4.460 -0.000 0.000 0.407 128 C C 1.938 176.966 174.990 0.064 0.000 1.322 128 C CA 1.138 60.213 59.018 0.096 0.000 1.778 128 C CB -1.021 26.780 27.740 0.102 0.000 2.654 128 C HN 1.722 nan 8.230 nan 0.000 0.622 129 S N 0.000 115.728 115.700 0.046 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.220 58.200 0.033 0.000 1.107 129 S CB 0.000 63.216 63.200 0.026 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517