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_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 0.000 177.598 177.584 0.024 0.000 1.274 9 A CA 0.000 52.067 52.037 0.050 0.000 0.836 9 A CB 0.000 19.047 19.000 0.077 0.000 0.831 10 N N 1.490 120.196 118.700 0.010 0.000 2.043 10 N HA -0.128 4.612 4.740 -0.002 0.000 0.193 10 N C 1.751 177.239 175.510 -0.037 0.000 1.037 10 N CA 2.009 55.045 53.050 -0.024 0.000 0.851 10 N CB -0.349 38.127 38.487 -0.019 0.000 1.027 10 N HN 0.467 nan 8.380 nan 0.000 0.422 11 S N 0.223 115.920 115.700 -0.006 0.000 2.399 11 S HA -0.075 4.394 4.470 -0.002 0.000 0.231 11 S C 2.032 176.643 174.600 0.019 0.000 1.022 11 S CA 1.253 59.458 58.200 0.008 0.000 0.983 11 S CB -0.382 62.836 63.200 0.029 0.000 0.803 11 S HN 0.434 nan 8.310 nan 0.000 0.480 12 T N 2.135 116.700 114.554 0.019 0.000 2.674 12 T HA -0.068 4.281 4.350 -0.002 0.000 0.265 12 T C 1.982 176.692 174.700 0.016 0.000 1.039 12 T CA 1.413 63.534 62.100 0.035 0.000 1.150 12 T CB -0.472 68.418 68.868 0.037 0.000 0.864 12 T HN 0.211 nan 8.240 nan 0.000 0.427 13 V N 1.650 121.510 119.914 -0.090 0.000 2.261 13 V HA -0.118 4.001 4.120 -0.002 0.000 0.246 13 V C 2.554 178.578 176.094 -0.116 0.000 1.047 13 V CA 1.499 63.656 62.300 -0.239 0.000 1.015 13 V CB -0.830 30.716 31.823 -0.461 0.000 0.642 13 V HN 0.411 nan 8.190 nan 0.000 0.446 14 L N 0.212 121.351 121.223 -0.140 0.000 2.012 14 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 14 L C 2.788 179.580 176.870 -0.129 0.000 1.073 14 L CA 1.988 56.722 54.840 -0.176 0.000 0.748 14 L CB -0.820 41.142 42.059 -0.162 0.000 0.891 14 L HN 0.452 nan 8.230 nan 0.000 0.431 15 S N 0.093 115.789 115.700 -0.008 0.000 2.359 15 S HA -0.288 4.181 4.470 -0.002 0.000 0.222 15 S C 2.041 176.752 174.600 0.185 0.000 1.038 15 S CA 1.787 60.058 58.200 0.117 0.000 1.051 15 S CB -0.512 62.827 63.200 0.231 0.000 0.944 15 S HN 0.404 nan 8.310 nan 0.000 0.433 16 F N 2.010 121.989 119.950 0.048 0.000 2.091 16 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 16 F C 2.411 178.223 175.800 0.019 0.000 1.103 16 F CA 1.777 59.815 58.000 0.064 0.000 1.228 16 F CB -1.101 37.908 39.000 0.015 0.000 0.984 16 F HN 0.367 nan 8.300 nan 0.000 0.477 17 C N 0.466 119.582 119.300 -0.307 0.000 2.468 17 C HA 0.189 4.648 4.460 -0.002 0.000 0.277 17 C C 3.088 177.841 174.990 -0.395 0.000 1.400 17 C CA 0.654 59.404 59.018 -0.447 0.000 1.770 17 C CB -1.938 25.617 27.740 -0.308 0.000 1.905 17 C HN 0.638 nan 8.230 nan 0.000 0.519 18 A N -0.065 122.505 122.820 -0.418 0.000 1.968 18 A HA 0.036 4.355 4.320 -0.002 0.000 0.217 18 A C 1.510 178.718 177.584 -0.626 0.000 1.169 18 A CA 1.195 52.881 52.037 -0.585 0.000 0.638 18 A CB -0.541 17.977 19.000 -0.803 0.000 0.812 18 A HN 0.594 nan 8.150 nan 0.000 0.446 19 F N -0.206 119.667 119.950 -0.127 0.000 2.695 19 F HA 0.467 4.993 4.527 -0.002 0.000 0.303 19 F C 1.358 177.084 175.800 -0.123 0.000 1.091 19 F CA -0.121 57.823 58.000 -0.093 0.000 1.300 19 F CB 0.027 38.996 39.000 -0.053 0.000 1.071 19 F HN 0.160 nan 8.300 nan 0.000 0.578 20 A N 0.683 123.441 122.820 -0.105 0.000 2.386 20 A HA 0.319 4.638 4.320 -0.002 0.000 0.248 20 A C 1.559 179.098 177.584 -0.075 0.000 1.082 20 A CA 0.106 52.052 52.037 -0.150 0.000 0.789 20 A CB 0.380 19.184 19.000 -0.328 0.000 1.025 20 A HN 0.276 nan 8.150 nan 0.000 0.490 21 V N -1.400 118.489 119.914 -0.042 0.000 2.759 21 V HA 0.044 4.163 4.120 -0.002 0.000 0.256 21 V C 0.475 176.559 176.094 -0.016 0.000 1.080 21 V CA 1.988 64.280 62.300 -0.014 0.000 1.101 21 V CB -0.489 31.335 31.823 0.001 0.000 0.698 21 V HN 0.772 nan 8.190 nan 0.000 0.477 22 D N -0.185 120.191 120.400 -0.039 0.000 2.429 22 D HA 0.336 4.975 4.640 -0.002 0.000 0.255 22 D C -2.051 174.209 176.300 -0.067 0.000 1.257 22 D CA -1.816 52.171 54.000 -0.021 0.000 0.890 22 D CB 1.895 42.696 40.800 0.001 0.000 1.267 22 D HN 0.047 nan 8.370 nan 0.000 0.521 23 P HA -0.233 nan 4.420 nan 0.000 0.216 23 P C 1.274 178.487 177.300 -0.146 0.000 1.167 23 P CA 2.326 65.299 63.100 -0.212 0.000 0.914 23 P CB 0.296 31.794 31.700 -0.337 0.000 0.793 24 A N -0.498 122.266 122.820 -0.093 0.000 1.892 24 A HA -0.295 4.024 4.320 -0.002 0.000 0.218 24 A C 2.302 179.917 177.584 0.052 0.000 1.188 24 A CA 2.411 54.446 52.037 -0.003 0.000 0.631 24 A CB -1.346 17.682 19.000 0.048 0.000 0.822 24 A HN 0.175 nan 8.150 nan 0.000 0.447 25 K N -0.554 119.865 120.400 0.031 0.000 2.097 25 K HA -0.041 4.278 4.320 -0.002 0.000 0.205 25 K C 2.162 178.804 176.600 0.069 0.000 1.050 25 K CA 1.122 57.435 56.287 0.043 0.000 0.938 25 K CB -0.330 32.188 32.500 0.030 0.000 0.718 25 K HN 0.377 nan 8.250 nan 0.000 0.442 26 A N 0.407 123.239 122.820 0.020 0.000 1.908 26 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 26 A C 2.059 179.819 177.584 0.293 0.000 1.181 26 A CA 1.502 53.549 52.037 0.018 0.000 0.627 26 A CB -0.898 17.861 19.000 -0.402 0.000 0.818 26 A HN 0.575 nan 8.150 nan 0.000 0.445 27 Y N 0.572 120.907 120.300 0.059 0.000 2.242 27 Y HA -0.118 4.431 4.550 -0.002 0.000 0.291 27 Y C 2.274 178.286 175.900 0.187 0.000 1.137 27 Y CA 1.856 60.036 58.100 0.133 0.000 1.181 27 Y CB -0.343 38.109 38.460 -0.012 0.000 0.989 27 Y HN 0.376 nan 8.280 nan 0.000 0.527 28 K N 0.037 120.490 120.400 0.089 0.000 2.026 28 K HA -0.181 4.138 4.320 -0.002 0.000 0.208 28 K C 1.717 178.318 176.600 0.001 0.000 1.048 28 K CA 1.976 58.245 56.287 -0.031 0.000 0.929 28 K CB -0.252 32.253 32.500 0.009 0.000 0.713 28 K HN 0.267 nan 8.250 nan 0.000 0.439 29 D N -0.257 120.203 120.400 0.099 0.000 2.117 29 D HA -0.200 4.439 4.640 -0.002 0.000 0.197 29 D C 1.804 178.159 176.300 0.092 0.000 0.987 29 D CA 1.108 55.169 54.000 0.101 0.000 0.829 29 D CB -0.375 40.527 40.800 0.170 0.000 0.961 29 D HN 0.310 nan 8.370 nan 0.000 0.460 30 Y N 1.905 122.259 120.300 0.091 0.000 2.114 30 Y HA -0.221 4.328 4.550 -0.002 0.000 0.282 30 Y C 2.262 178.110 175.900 -0.087 0.000 1.165 30 Y CA 1.429 59.540 58.100 0.019 0.000 1.148 30 Y CB -0.485 38.081 38.460 0.176 0.000 0.972 30 Y HN -0.096 nan 8.280 nan 0.000 0.504 31 L N -0.208 120.908 121.223 -0.178 0.000 2.093 31 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 31 L C 2.708 179.433 176.870 -0.242 0.000 1.085 31 L CA 1.091 55.753 54.840 -0.296 0.000 0.755 31 L CB -1.018 40.853 42.059 -0.313 0.000 0.904 31 L HN 0.361 nan 8.230 nan 0.000 0.435 32 A N -1.018 121.703 122.820 -0.165 0.000 2.178 32 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 32 A C 2.052 179.556 177.584 -0.133 0.000 1.157 32 A CA 1.355 53.320 52.037 -0.121 0.000 0.689 32 A CB -0.300 18.657 19.000 -0.073 0.000 0.787 32 A HN 0.373 nan 8.150 nan 0.000 0.465 33 S N -1.284 114.299 115.700 -0.194 0.000 2.582 33 S HA 0.409 4.878 4.470 -0.002 0.000 0.234 33 S C 1.193 175.655 174.600 -0.229 0.000 0.961 33 S CA 0.437 58.523 58.200 -0.191 0.000 0.953 33 S CB 0.141 63.219 63.200 -0.203 0.000 0.800 33 S HN 1.512 nan 8.310 nan 0.000 0.471 34 G N 1.537 110.196 108.800 -0.235 0.000 2.143 34 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.248 34 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.248 34 G C 0.333 175.053 174.900 -0.300 0.000 0.991 34 G CA -0.283 44.691 45.100 -0.210 0.000 0.689 34 G HN 0.802 nan 8.290 nan 0.000 0.522 35 G N -0.691 107.769 108.800 -0.566 0.000 2.441 35 G HA2 0.463 4.422 3.960 -0.002 0.000 0.243 35 G HA3 0.463 4.422 3.960 -0.002 0.000 0.243 35 G C 0.196 174.895 174.900 -0.335 0.000 1.281 35 G CA 0.417 44.951 45.100 -0.944 0.000 0.854 35 G HN 0.649 nan 8.290 nan 0.000 0.560 36 Q N 2.116 121.940 119.800 0.040 0.000 2.296 36 Q HA 0.208 4.548 4.340 -0.002 0.000 0.262 36 Q C -2.105 174.103 176.000 0.346 0.000 0.981 36 Q CA -1.412 54.492 55.803 0.168 0.000 0.905 36 Q CB 0.841 29.664 28.738 0.140 0.000 1.186 36 Q HN 0.227 nan 8.270 nan 0.000 0.399 37 P HA -0.035 nan 4.420 nan 0.000 0.268 37 P C -0.666 176.773 177.300 0.232 0.000 1.208 37 P CA 0.239 63.511 63.100 0.286 0.000 0.777 37 P CB 0.445 32.241 31.700 0.160 0.000 0.875 38 I N 1.186 121.889 120.570 0.221 0.000 2.648 38 I HA 0.063 4.232 4.170 -0.002 0.000 0.284 38 I C 1.359 177.489 176.117 0.023 0.000 1.153 38 I CA 0.602 61.924 61.300 0.036 0.000 1.426 38 I CB 0.121 38.039 38.000 -0.137 0.000 1.381 38 I HN 0.439 nan 8.210 nan 0.000 0.571 39 T N 1.256 115.821 114.554 0.017 0.000 2.841 39 T HA 0.420 4.769 4.350 -0.002 0.000 0.276 39 T C 0.275 174.988 174.700 0.021 0.000 1.003 39 T CA -0.776 61.340 62.100 0.028 0.000 0.995 39 T CB 1.470 70.364 68.868 0.044 0.000 1.260 39 T HN 0.627 nan 8.240 nan 0.000 0.581 40 N N -1.065 117.662 118.700 0.046 0.000 2.861 40 N HA -0.128 4.611 4.740 -0.002 0.000 0.247 40 N C -0.888 174.661 175.510 0.065 0.000 1.117 40 N CA 0.335 53.416 53.050 0.050 0.000 0.703 40 N CB -2.194 36.310 38.487 0.029 0.000 1.052 40 N HN 0.770 nan 8.380 nan 0.000 0.555 41 C N 1.277 120.644 119.300 0.111 0.000 2.281 41 C HA 0.480 4.939 4.460 -0.002 0.000 0.336 41 C C 1.637 176.792 174.990 0.275 0.000 1.217 41 C CA -1.316 57.804 59.018 0.170 0.000 1.730 41 C CB -0.157 27.662 27.740 0.132 0.000 2.338 41 C HN 0.273 nan 8.230 nan 0.000 0.521 42 V N 2.748 122.768 119.914 0.178 0.000 2.788 42 V HA 0.250 4.369 4.120 -0.002 0.000 0.307 42 V C -0.052 176.095 176.094 0.089 0.000 1.069 42 V CA 0.248 62.617 62.300 0.116 0.000 1.173 42 V CB 0.126 31.994 31.823 0.076 0.000 0.925 42 V HN 0.858 nan 8.190 nan 0.000 0.492 43 K N 4.565 124.924 120.400 -0.069 0.000 2.267 43 K HA 0.699 5.018 4.320 -0.002 0.000 0.246 43 K C -0.759 175.754 176.600 -0.146 0.000 0.954 43 K CA -1.061 55.049 56.287 -0.295 0.000 0.824 43 K CB 1.752 34.001 32.500 -0.418 0.000 1.167 43 K HN 0.662 nan 8.250 nan 0.000 0.431 44 M N 2.382 121.884 119.600 -0.163 0.000 2.363 44 M HA 0.293 4.772 4.480 -0.002 0.000 0.343 44 M C -0.601 175.623 176.300 -0.126 0.000 1.165 44 M CA -1.176 54.062 55.300 -0.103 0.000 1.046 44 M CB 0.583 33.121 32.600 -0.103 0.000 1.648 44 M HN 0.392 nan 8.290 nan 0.000 0.452 45 L N 4.928 126.098 121.223 -0.089 0.000 2.259 45 L HA 0.495 4.834 4.340 -0.002 0.000 0.288 45 L C -0.538 176.276 176.870 -0.094 0.000 1.051 45 L CA -0.143 54.658 54.840 -0.064 0.000 0.824 45 L CB -0.196 41.843 42.059 -0.034 0.000 1.206 45 L HN 0.955 nan 8.230 nan 0.000 0.429 46 C N 1.027 120.241 119.300 -0.142 0.000 2.967 46 C HA 0.731 5.190 4.460 -0.002 0.000 0.372 46 C C 1.727 176.665 174.990 -0.086 0.000 1.455 46 C CA 0.098 59.006 59.018 -0.184 0.000 1.638 46 C CB 1.147 28.694 27.740 -0.323 0.000 2.096 46 C HN 0.794 nan 8.230 nan 0.000 0.466 47 T N -3.190 111.315 114.554 -0.082 0.000 3.100 47 T HA 0.103 4.452 4.350 -0.002 0.000 0.253 47 T C 0.643 175.402 174.700 0.099 0.000 1.118 47 T CA 0.857 62.970 62.100 0.021 0.000 1.058 47 T CB -0.759 68.104 68.868 -0.009 0.000 0.953 47 T HN 0.871 nan 8.240 nan 0.000 0.515 48 H N 1.407 120.452 119.070 -0.041 0.000 2.741 48 H HA -0.134 4.421 4.556 -0.002 0.000 0.305 48 H C 0.565 175.880 175.328 -0.021 0.000 1.169 48 H CA 1.251 57.281 56.048 -0.030 0.000 1.144 48 H CB -2.131 27.616 29.762 -0.025 0.000 1.397 48 H HN 0.742 nan 8.280 nan 0.000 0.409 49 T N -2.715 111.851 114.554 0.020 0.000 3.215 49 T HA 0.406 4.755 4.350 -0.002 0.000 0.271 49 T C 1.219 175.915 174.700 -0.008 0.000 1.012 49 T CA 0.130 62.238 62.100 0.015 0.000 0.899 49 T CB 0.888 69.757 68.868 0.002 0.000 1.089 49 T HN 0.498 nan 8.240 nan 0.000 0.552 50 G N 1.282 110.069 108.800 -0.022 0.000 2.616 50 G HA2 0.372 4.331 3.960 -0.002 0.000 0.268 50 G HA3 0.372 4.331 3.960 -0.002 0.000 0.268 50 G C 1.151 176.048 174.900 -0.004 0.000 1.213 50 G CA 0.062 45.145 45.100 -0.029 0.000 0.926 50 G HN 0.335 nan 8.290 nan 0.000 0.523 51 T N -3.267 111.283 114.554 -0.007 0.000 3.035 51 T HA 0.206 4.555 4.350 -0.002 0.000 0.268 51 T C 1.890 176.601 174.700 0.018 0.000 1.109 51 T CA 1.183 63.285 62.100 0.004 0.000 1.119 51 T CB -0.259 68.607 68.868 -0.004 0.000 0.900 51 T HN 2.158 nan 8.240 nan 0.000 0.503 52 G N 1.041 109.854 108.800 0.022 0.000 2.176 52 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.252 52 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.252 52 G C -0.226 174.702 174.900 0.046 0.000 1.024 52 G CA 0.144 45.274 45.100 0.051 0.000 0.755 52 G HN 0.701 nan 8.290 nan 0.000 0.507 53 Q N -0.948 118.857 119.800 0.007 0.000 2.312 53 Q HA 0.644 4.983 4.340 -0.002 0.000 0.236 53 Q C 1.803 177.752 176.000 -0.085 0.000 0.965 53 Q CA -0.028 55.749 55.803 -0.044 0.000 0.894 53 Q CB 1.096 29.803 28.738 -0.053 0.000 1.225 53 Q HN 0.504 nan 8.270 nan 0.000 0.478 54 A N 2.895 125.545 122.820 -0.283 0.000 1.865 54 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 54 A C 0.785 178.249 177.584 -0.201 0.000 1.191 54 A CA 1.307 53.022 52.037 -0.537 0.000 0.623 54 A CB -0.012 18.129 19.000 -1.431 0.000 0.826 54 A HN 0.667 nan 8.150 nan 0.000 0.444 55 I N 0.218 120.680 120.570 -0.179 0.000 2.468 55 I HA 0.365 4.534 4.170 -0.002 0.000 0.285 55 I C -0.400 175.707 176.117 -0.017 0.000 1.039 55 I CA -0.346 60.922 61.300 -0.054 0.000 1.074 55 I CB 2.260 40.207 38.000 -0.088 0.000 1.228 55 I HN 0.302 nan 8.210 nan 0.000 0.436 56 T N 1.270 115.858 114.554 0.057 0.000 2.887 56 T HA 0.370 4.719 4.350 -0.002 0.000 0.292 56 T C 0.758 175.551 174.700 0.156 0.000 1.087 56 T CA -0.599 61.546 62.100 0.074 0.000 1.009 56 T CB 1.996 70.898 68.868 0.056 0.000 1.203 56 T HN 0.335 nan 8.240 nan 0.000 0.518 57 V N -1.408 118.582 119.914 0.127 0.000 3.306 57 V HA 0.310 4.429 4.120 -0.002 0.000 0.264 57 V C 0.730 176.991 176.094 0.279 0.000 1.149 57 V CA 1.200 63.603 62.300 0.172 0.000 1.143 57 V CB -1.476 30.401 31.823 0.089 0.000 0.767 57 V HN 1.302 nan 8.190 nan 0.000 0.476 58 T N -3.699 110.934 114.554 0.132 0.000 2.868 58 T HA 0.585 4.934 4.350 -0.002 0.000 0.306 58 T C -3.411 171.084 174.700 -0.343 0.000 1.224 58 T CA -2.002 59.984 62.100 -0.188 0.000 1.012 58 T CB 1.678 70.461 68.868 -0.142 0.000 1.221 58 T HN 0.028 nan 8.240 nan 0.000 0.499 59 P HA 0.176 nan 4.420 nan 0.000 0.258 59 P C -0.012 177.156 177.300 -0.219 0.000 1.172 59 P CA 0.347 63.192 63.100 -0.425 0.000 0.762 59 P CB 0.215 31.636 31.700 -0.466 0.000 0.764 60 E N 1.705 121.832 120.200 -0.123 0.000 2.887 60 E HA 0.203 4.552 4.350 -0.002 0.000 0.206 60 E C 0.261 176.826 176.600 -0.058 0.000 0.983 60 E CA -0.420 55.933 56.400 -0.078 0.000 1.141 60 E CB 0.599 30.279 29.700 -0.035 0.000 1.061 60 E HN 0.382 nan 8.360 nan 0.000 0.468 61 A N 2.044 124.801 122.820 -0.106 0.000 2.483 61 A HA 0.267 4.586 4.320 -0.002 0.000 0.238 61 A C 0.622 178.197 177.584 -0.014 0.000 1.070 61 A CA -0.197 51.800 52.037 -0.066 0.000 0.770 61 A CB 0.053 18.952 19.000 -0.168 0.000 1.008 61 A HN 0.281 nan 8.150 nan 0.000 0.497 62 N N 0.581 119.337 118.700 0.093 0.000 2.725 62 N HA 0.373 5.112 4.740 -0.002 0.000 0.312 62 N C 0.907 176.545 175.510 0.214 0.000 1.295 62 N CA -0.224 52.902 53.050 0.127 0.000 0.914 62 N CB 0.087 38.627 38.487 0.089 0.000 1.177 62 N HN 0.667 nan 8.380 nan 0.000 0.601 63 M N -2.141 117.535 119.600 0.127 0.000 2.267 63 M HA -0.009 4.470 4.480 -0.002 0.000 0.263 63 M C -0.474 175.847 176.300 0.036 0.000 1.063 63 M CA 1.712 57.042 55.300 0.049 0.000 1.090 63 M CB -0.292 32.314 32.600 0.011 0.000 1.392 63 M HN 0.307 nan 8.290 nan 0.000 0.422 64 D N 1.169 121.613 120.400 0.073 0.000 2.325 64 D HA 0.142 4.781 4.640 -0.002 0.000 0.225 64 D C 0.051 176.396 176.300 0.075 0.000 1.096 64 D CA 0.288 54.328 54.000 0.066 0.000 0.844 64 D CB 0.283 41.132 40.800 0.082 0.000 0.925 64 D HN 0.666 nan 8.370 nan 0.000 0.513 65 Q N -0.229 119.637 119.800 0.109 0.000 2.544 65 Q HA 0.455 4.794 4.340 -0.002 0.000 0.291 65 Q C -0.546 175.536 176.000 0.137 0.000 1.068 65 Q CA -0.930 54.932 55.803 0.098 0.000 0.785 65 Q CB 2.112 30.910 28.738 0.100 0.000 1.481 65 Q HN -0.208 nan 8.270 nan 0.000 0.430 66 E N 0.332 120.582 120.200 0.084 0.000 2.263 66 E HA 0.544 4.893 4.350 -0.002 0.000 0.264 66 E C -1.113 175.445 176.600 -0.070 0.000 0.923 66 E CA -0.636 55.752 56.400 -0.020 0.000 0.802 66 E CB 2.281 31.901 29.700 -0.133 0.000 1.228 66 E HN 0.419 nan 8.360 nan 0.000 0.417 67 S N 1.231 116.793 115.700 -0.230 0.000 2.456 67 S HA 0.574 5.043 4.470 -0.002 0.000 0.316 67 S C -0.872 173.597 174.600 -0.219 0.000 1.089 67 S CA -0.552 57.587 58.200 -0.101 0.000 1.101 67 S CB 0.170 63.305 63.200 -0.108 0.000 0.995 67 S HN 0.230 nan 8.310 nan 0.000 0.468 68 F N 0.970 120.975 119.950 0.092 0.000 2.507 68 F HA 0.588 5.114 4.527 -0.002 0.000 0.327 68 F C 1.103 176.961 175.800 0.096 0.000 1.068 68 F CA -0.862 57.185 58.000 0.079 0.000 0.965 68 F CB 1.060 40.084 39.000 0.040 0.000 1.192 68 F HN 0.605 nan 8.300 nan 0.000 0.476 69 G N 0.844 109.788 108.800 0.239 0.000 2.354 69 G HA2 0.362 4.321 3.960 -0.002 0.000 0.266 69 G HA3 0.362 4.321 3.960 -0.002 0.000 0.266 69 G C 0.932 175.850 174.900 0.030 0.000 1.242 69 G CA -0.008 45.123 45.100 0.052 0.000 0.923 69 G HN 0.969 nan 8.290 nan 0.000 0.476 70 G N 2.926 111.684 108.800 -0.071 0.000 2.631 70 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.219 70 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.219 70 G C 2.098 176.976 174.900 -0.037 0.000 1.214 70 G CA 1.764 46.838 45.100 -0.043 0.000 0.785 70 G HN 1.094 nan 8.290 nan 0.000 0.596 71 A N 0.370 123.150 122.820 -0.067 0.000 1.997 71 A HA -0.079 4.240 4.320 -0.002 0.000 0.221 71 A C 2.681 180.244 177.584 -0.035 0.000 1.172 71 A CA 2.491 54.498 52.037 -0.049 0.000 0.645 71 A CB -0.669 18.301 19.000 -0.049 0.000 0.813 71 A HN 0.389 nan 8.150 nan 0.000 0.454 72 S N -1.171 114.521 115.700 -0.013 0.000 2.419 72 S HA -0.176 4.293 4.470 -0.002 0.000 0.233 72 S C 1.647 176.220 174.600 -0.046 0.000 1.016 72 S CA 1.460 59.657 58.200 -0.006 0.000 0.974 72 S CB -0.556 62.683 63.200 0.065 0.000 0.786 72 S HN 0.798 nan 8.310 nan 0.000 0.492 73 C N 0.116 119.389 119.300 -0.047 0.000 2.791 73 C HA 0.336 4.795 4.460 -0.002 0.000 0.288 73 C C 1.585 176.533 174.990 -0.070 0.000 1.271 73 C CA -1.610 57.357 59.018 -0.085 0.000 1.726 73 C CB -1.397 26.295 27.740 -0.081 0.000 2.145 73 C HN 0.677 nan 8.230 nan 0.000 0.572 74 c N 3.376 121.956 118.600 -0.033 0.000 2.595 74 c HA 0.290 4.859 4.570 -0.002 0.000 0.374 74 c C 2.012 176.075 174.090 -0.045 0.000 1.250 74 c CA -0.407 55.935 56.329 0.022 0.000 1.595 74 c CB -1.779 40.767 42.510 0.061 0.000 2.257 74 c HN 0.649 nan 8.230 nan 0.000 0.568 75 L N 6.156 127.283 121.223 -0.160 0.000 2.064 75 L HA -0.148 4.191 4.340 -0.002 0.000 0.216 75 L C 1.765 178.370 176.870 -0.442 0.000 1.077 75 L CA 2.374 56.972 54.840 -0.403 0.000 0.766 75 L CB -0.769 40.931 42.059 -0.599 0.000 0.890 75 L HN 0.842 nan 8.230 nan 0.000 0.435 76 Y N -1.779 118.442 120.300 -0.131 0.000 2.220 76 Y HA -0.158 4.391 4.550 -0.001 0.000 0.291 76 Y C 2.704 178.500 175.900 -0.174 0.000 1.129 76 Y CA 1.188 59.162 58.100 -0.210 0.000 1.161 76 Y CB -1.484 36.771 38.460 -0.341 0.000 0.997 76 Y HN 0.248 nan 8.280 nan 0.000 0.522 77 c N 0.092 118.785 118.600 0.154 0.000 2.429 77 c HA -0.140 4.429 4.570 -0.002 0.000 0.277 77 c C 2.703 176.655 174.090 -0.230 0.000 1.262 77 c CA 0.705 57.064 56.329 0.050 0.000 1.733 77 c CB -0.808 41.745 42.510 0.070 0.000 2.010 77 c HN 0.452 nan 8.230 nan 0.000 0.483 78 R N -0.031 120.311 120.500 -0.264 0.000 2.090 78 R HA -0.049 4.290 4.340 -0.002 0.000 0.228 78 R C 1.897 177.874 176.300 -0.539 0.000 1.110 78 R CA 1.136 57.006 56.100 -0.384 0.000 0.973 78 R CB -0.927 29.202 30.300 -0.284 0.000 0.869 78 R HN 0.515 nan 8.270 nan 0.000 0.440 79 C N -0.219 118.823 119.300 -0.430 0.000 2.562 79 C HA 0.093 4.552 4.460 -0.002 0.000 0.266 79 C C 0.217 175.049 174.990 -0.265 0.000 1.382 79 C CA -0.323 58.475 59.018 -0.367 0.000 1.742 79 C CB -1.245 26.274 27.740 -0.369 0.000 1.812 79 C HN 0.538 nan 8.230 nan 0.000 0.559 80 H N 0.267 119.267 119.070 -0.118 0.000 2.819 80 H HA -0.156 4.399 4.556 -0.002 0.000 0.315 80 H C -0.119 175.142 175.328 -0.112 0.000 1.242 80 H CA 1.506 57.503 56.048 -0.086 0.000 1.157 80 H CB -2.054 27.662 29.762 -0.076 0.000 1.451 80 H HN 0.686 nan 8.280 nan 0.000 0.430 81 I N -3.458 117.063 120.570 -0.081 0.000 3.174 81 I HA 0.529 4.698 4.170 -0.002 0.000 0.313 81 I C 0.384 176.349 176.117 -0.253 0.000 1.155 81 I CA -1.194 60.035 61.300 -0.118 0.000 0.977 81 I CB 2.149 40.069 38.000 -0.135 0.000 1.248 81 I HN -0.280 nan 8.210 nan 0.000 0.453 82 D N 0.913 121.197 120.400 -0.194 0.000 2.349 82 D HA 0.177 4.816 4.640 -0.002 0.000 0.239 82 D C -0.696 175.265 176.300 -0.564 0.000 1.315 82 D CA 0.629 54.484 54.000 -0.241 0.000 0.937 82 D CB 0.301 41.061 40.800 -0.066 0.000 1.133 82 D HN 0.567 nan 8.370 nan 0.000 0.489 83 H N -1.097 117.874 119.070 -0.166 0.000 2.679 83 H HA 0.218 4.773 4.556 -0.001 0.000 0.367 83 H C -1.324 173.806 175.328 -0.330 0.000 1.162 83 H CA -1.284 54.500 56.048 -0.440 0.000 1.181 83 H CB 1.146 30.651 29.762 -0.427 0.000 1.693 83 H HN 0.114 nan 8.280 nan 0.000 0.538 84 P HA -0.161 nan 4.420 nan 0.000 0.210 84 P C 0.018 177.275 177.300 -0.071 0.000 1.189 84 P CA 0.939 63.953 63.100 -0.144 0.000 0.920 84 P CB 0.095 31.717 31.700 -0.129 0.000 0.782 90 c N 4.545 122.691 118.600 -0.758 0.000 2.616 90 c HA 0.081 4.650 4.570 -0.002 0.000 0.402 90 c C 1.747 175.405 174.090 -0.719 0.000 1.436 90 c CA 0.821 56.766 56.329 -0.640 0.000 1.521 90 c CB -1.097 41.175 42.510 -0.398 0.000 2.413 90 c HN 0.735 nan 8.230 nan 0.000 0.617 91 D N 3.934 123.919 120.400 -0.692 0.000 2.378 91 D HA -0.097 4.542 4.640 -0.002 0.000 0.227 91 D C 1.319 177.409 176.300 -0.349 0.000 1.012 91 D CA 0.644 54.234 54.000 -0.683 0.000 0.905 91 D CB 0.137 40.675 40.800 -0.437 0.000 0.895 91 D HN 0.690 nan 8.370 nan 0.000 0.532 92 L N -0.409 120.656 121.223 -0.264 0.000 2.470 92 L HA 0.114 4.453 4.340 -0.002 0.000 0.219 92 L C 1.362 178.132 176.870 -0.166 0.000 1.071 92 L CA -0.290 54.463 54.840 -0.144 0.000 0.850 92 L CB -0.045 41.976 42.059 -0.063 0.000 1.040 92 L HN -0.189 nan 8.230 nan 0.000 0.475 93 K N 1.076 121.355 120.400 -0.203 0.000 2.484 93 K HA 0.097 4.416 4.320 -0.002 0.000 0.280 93 K C 1.136 177.639 176.600 -0.161 0.000 1.013 93 K CA 1.009 57.196 56.287 -0.166 0.000 1.029 93 K CB 0.326 32.731 32.500 -0.159 0.000 0.902 93 K HN 0.258 nan 8.250 nan 0.000 0.481 94 G N 3.007 111.707 108.800 -0.167 0.000 2.245 94 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.264 94 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.264 94 G C 0.052 174.792 174.900 -0.267 0.000 0.985 94 G CA 0.586 45.580 45.100 -0.176 0.000 0.625 94 G HN 0.591 nan 8.290 nan 0.000 0.536 95 K N -0.980 119.254 120.400 -0.275 0.000 2.416 95 K HA 0.667 4.986 4.320 -0.002 0.000 0.244 95 K C -0.897 175.426 176.600 -0.462 0.000 1.044 95 K CA -0.719 55.416 56.287 -0.254 0.000 0.972 95 K CB 0.931 33.372 32.500 -0.098 0.000 1.286 95 K HN 0.126 nan 8.250 nan 0.000 0.500 96 Y N -0.121 120.188 120.300 0.015 0.000 2.338 96 Y HA 0.252 4.801 4.550 -0.002 0.000 0.333 96 Y C -0.404 175.537 175.900 0.069 0.000 0.968 96 Y CA -0.971 57.152 58.100 0.039 0.000 1.123 96 Y CB 1.796 40.263 38.460 0.013 0.000 1.165 96 Y HN 0.040 nan 8.280 nan 0.000 0.452 97 V N 4.121 124.185 119.914 0.250 0.000 2.383 97 V HA 0.281 4.400 4.120 -0.002 0.000 0.275 97 V C -0.384 175.912 176.094 0.335 0.000 1.036 97 V CA -0.857 61.611 62.300 0.280 0.000 0.889 97 V CB 1.091 33.081 31.823 0.278 0.000 0.985 97 V HN 0.634 nan 8.190 nan 0.000 0.459 98 Q N 4.262 124.251 119.800 0.314 0.000 2.267 98 Q HA 0.608 4.947 4.340 -0.002 0.000 0.255 98 Q C -0.699 175.497 176.000 0.326 0.000 0.923 98 Q CA 0.307 56.276 55.803 0.278 0.000 0.925 98 Q CB 1.383 30.242 28.738 0.202 0.000 1.195 98 Q HN 0.644 nan 8.270 nan 0.000 0.417 99 I N 4.359 125.016 120.570 0.144 0.000 2.499 99 I HA 0.328 4.497 4.170 -0.002 0.000 0.288 99 I C -2.352 173.609 176.117 -0.259 0.000 1.048 99 I CA -2.631 58.519 61.300 -0.249 0.000 1.062 99 I CB 2.425 40.259 38.000 -0.278 0.000 1.238 99 I HN 0.362 nan 8.210 nan 0.000 0.426 100 P HA -0.014 nan 4.420 nan 0.000 0.260 100 P C 0.791 177.993 177.300 -0.164 0.000 1.172 100 P CA 0.427 63.382 63.100 -0.240 0.000 0.760 100 P CB 0.550 32.054 31.700 -0.328 0.000 0.773 101 T N 1.870 116.403 114.554 -0.035 0.000 2.653 101 T HA -0.203 4.146 4.350 -0.002 0.000 0.268 101 T C 1.651 176.345 174.700 -0.009 0.000 1.035 101 T CA 2.445 64.544 62.100 -0.003 0.000 1.154 101 T CB -0.945 67.930 68.868 0.012 0.000 0.862 101 T HN 0.614 nan 8.240 nan 0.000 0.441 102 T N -1.752 112.802 114.554 0.001 0.000 3.155 102 T HA -0.014 4.335 4.350 -0.002 0.000 0.264 102 T C 1.586 176.286 174.700 -0.000 0.000 1.160 102 T CA 0.650 62.761 62.100 0.019 0.000 1.075 102 T CB -0.721 68.182 68.868 0.058 0.000 0.921 102 T HN 0.438 nan 8.240 nan 0.000 0.533 103 C N 0.377 119.629 119.300 -0.080 0.000 3.642 103 C HA 0.699 5.158 4.460 -0.002 0.000 0.305 103 C C 2.574 177.468 174.990 -0.159 0.000 1.492 103 C CA -0.466 58.477 59.018 -0.125 0.000 1.809 103 C CB -0.670 26.903 27.740 -0.277 0.000 2.639 103 C HN 0.699 nan 8.230 nan 0.000 0.672 104 A N 2.001 124.774 122.820 -0.079 0.000 2.259 104 A HA -0.158 4.161 4.320 -0.002 0.000 0.212 104 A C 1.588 179.201 177.584 0.048 0.000 1.178 104 A CA 1.569 53.635 52.037 0.048 0.000 0.734 104 A CB -0.923 18.213 19.000 0.226 0.000 0.774 104 A HN 0.906 nan 8.150 nan 0.000 0.481 105 N N -1.959 116.743 118.700 0.004 0.000 2.353 105 N HA 0.023 4.762 4.740 -0.002 0.000 0.185 105 N C -0.009 175.502 175.510 0.002 0.000 1.098 105 N CA 0.623 53.685 53.050 0.021 0.000 0.872 105 N CB 0.182 38.684 38.487 0.025 0.000 0.970 105 N HN 0.137 nan 8.380 nan 0.000 0.467 106 D N -0.502 119.875 120.400 -0.039 0.000 3.118 106 D HA 0.248 4.887 4.640 -0.002 0.000 0.286 106 D C -2.173 174.088 176.300 -0.065 0.000 1.255 106 D CA -1.905 52.091 54.000 -0.007 0.000 0.748 106 D CB 0.992 41.816 40.800 0.041 0.000 1.332 106 D HN -0.094 nan 8.370 nan 0.000 0.575 107 P HA -0.151 nan 4.420 nan 0.000 0.215 107 P C 1.690 178.892 177.300 -0.162 0.000 1.157 107 P CA 0.677 63.543 63.100 -0.391 0.000 0.868 107 P CB 0.403 31.578 31.700 -0.875 0.000 0.788 108 V N 0.028 119.869 119.914 -0.123 0.000 2.282 108 V HA -0.238 3.881 4.120 -0.002 0.000 0.249 108 V C 2.579 178.698 176.094 0.042 0.000 1.057 108 V CA 2.590 64.837 62.300 -0.089 0.000 1.032 108 V CB -1.975 29.721 31.823 -0.211 0.000 0.645 108 V HN 0.212 nan 8.190 nan 0.000 0.447 109 G N -1.299 107.625 108.800 0.207 0.000 2.402 109 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.216 109 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.216 109 G C 1.520 176.438 174.900 0.029 0.000 1.162 109 G CA 0.835 46.072 45.100 0.228 0.000 0.777 109 G HN 0.436 nan 8.290 nan 0.000 0.539 110 F N 2.740 122.594 119.950 -0.159 0.000 2.043 110 F HA -0.263 4.263 4.527 -0.002 0.000 0.297 110 F C 3.167 178.742 175.800 -0.375 0.000 1.118 110 F CA 2.850 60.658 58.000 -0.320 0.000 1.202 110 F CB -0.725 38.005 39.000 -0.449 0.000 0.965 110 F HN 0.250 nan 8.300 nan 0.000 0.482 111 T N -1.019 113.465 114.554 -0.118 0.000 2.849 111 T HA -0.219 4.130 4.350 -0.002 0.000 0.270 111 T C 2.078 176.748 174.700 -0.050 0.000 1.066 111 T CA 1.746 63.805 62.100 -0.068 0.000 1.130 111 T CB -0.935 68.032 68.868 0.166 0.000 0.864 111 T HN 0.420 nan 8.240 nan 0.000 0.481 112 L N -0.081 121.110 121.223 -0.053 0.000 2.072 112 L HA 0.113 4.452 4.340 -0.002 0.000 0.205 112 L C 3.246 180.078 176.870 -0.063 0.000 1.079 112 L CA 1.222 56.059 54.840 -0.005 0.000 0.752 112 L CB -0.329 41.757 42.059 0.045 0.000 0.906 112 L HN 0.179 nan 8.230 nan 0.000 0.436 113 R N -0.538 119.860 120.500 -0.170 0.000 2.240 113 R HA 0.060 4.399 4.340 -0.002 0.000 0.203 113 R C 0.325 176.477 176.300 -0.247 0.000 1.011 113 R CA 0.217 56.203 56.100 -0.189 0.000 1.007 113 R CB -0.032 30.143 30.300 -0.208 0.000 0.911 113 R HN 0.420 nan 8.270 nan 0.000 0.468 114 N N 0.283 118.732 118.700 -0.418 0.000 2.483 114 N HA 0.269 5.008 4.740 -0.002 0.000 0.285 114 N C -0.703 174.888 175.510 0.135 0.000 1.210 114 N CA -0.105 52.754 53.050 -0.318 0.000 0.931 114 N CB 2.003 39.886 38.487 -1.007 0.000 1.220 114 N HN -0.213 nan 8.380 nan 0.000 0.542 115 T N 0.141 114.897 114.554 0.337 0.000 2.893 115 T HA 0.332 4.681 4.350 -0.002 0.000 0.293 115 T C -0.173 174.733 174.700 0.344 0.000 1.027 115 T CA -0.569 61.735 62.100 0.339 0.000 0.988 115 T CB 1.791 70.757 68.868 0.163 0.000 1.043 115 T HN 0.093 nan 8.240 nan 0.000 0.461 116 V N 1.913 121.865 119.914 0.064 0.000 2.498 116 V HA 0.228 4.347 4.120 -0.002 0.000 0.279 116 V C 1.032 177.097 176.094 -0.048 0.000 1.048 116 V CA -1.023 61.173 62.300 -0.173 0.000 0.967 116 V CB 0.897 32.492 31.823 -0.380 0.000 0.988 116 V HN 1.137 nan 8.190 nan 0.000 0.473 117 C N 5.467 124.754 119.300 -0.023 0.000 2.648 117 C HA 0.180 4.639 4.460 -0.002 0.000 0.419 117 C C 2.183 177.158 174.990 -0.025 0.000 1.352 117 C CA 0.456 59.476 59.018 0.004 0.000 1.816 117 C CB 0.013 27.767 27.740 0.024 0.000 2.598 117 C HN 1.122 nan 8.230 nan 0.000 0.598 118 T N 2.701 117.248 114.554 -0.011 0.000 3.072 118 T HA -0.071 4.278 4.350 -0.002 0.000 0.266 118 T C 1.320 176.012 174.700 -0.013 0.000 1.127 118 T CA 1.477 63.568 62.100 -0.015 0.000 1.107 118 T CB -0.188 68.677 68.868 -0.005 0.000 0.910 118 T HN 0.609 nan 8.240 nan 0.000 0.513 119 V N 1.386 121.296 119.914 -0.006 0.000 2.436 119 V HA -0.013 4.106 4.120 -0.002 0.000 0.240 119 V C 3.055 179.145 176.094 -0.007 0.000 1.040 119 V CA 1.213 63.511 62.300 -0.003 0.000 1.052 119 V CB -0.315 31.511 31.823 0.005 0.000 0.707 119 V HN 0.863 nan 8.190 nan 0.000 0.469 120 C N 0.113 119.410 119.300 -0.006 0.000 2.799 120 C HA 0.583 5.042 4.460 -0.002 0.000 0.267 120 C C 1.876 176.850 174.990 -0.027 0.000 1.257 120 C CA -0.171 58.843 59.018 -0.007 0.000 1.702 120 C CB -0.491 27.254 27.740 0.009 0.000 1.934 120 C HN 0.942 nan 8.230 nan 0.000 0.594 121 G N 1.222 109.992 108.800 -0.051 0.000 2.176 121 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.252 121 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.252 121 G C -0.218 174.593 174.900 -0.148 0.000 1.024 121 G CA 0.852 45.892 45.100 -0.099 0.000 0.755 121 G HN 0.653 nan 8.290 nan 0.000 0.507 122 M N -1.705 117.832 119.600 -0.106 0.000 2.716 122 M HA 0.558 5.037 4.480 -0.002 0.000 0.307 122 M C -0.144 176.133 176.300 -0.039 0.000 1.223 122 M CA -1.041 54.206 55.300 -0.089 0.000 0.871 122 M CB 1.455 34.082 32.600 0.044 0.000 1.739 122 M HN 0.153 nan 8.290 nan 0.000 0.475 123 W N 1.665 123.071 121.300 0.178 0.000 2.308 123 W HA 0.181 4.840 4.660 -0.001 0.000 0.324 123 W C 0.241 176.904 176.519 0.240 0.000 1.387 123 W CA -0.193 57.292 57.345 0.233 0.000 1.250 123 W CB 0.122 29.797 29.460 0.357 0.000 1.257 123 W HN 0.354 nan 8.180 nan 0.000 0.554 124 K N 2.104 122.767 120.400 0.438 0.000 2.484 124 K HA 0.232 4.551 4.320 -0.002 0.000 0.280 124 K C 0.909 177.672 176.600 0.272 0.000 1.013 124 K CA 1.352 57.799 56.287 0.267 0.000 1.029 124 K CB 0.264 32.875 32.500 0.185 0.000 0.902 124 K HN 0.683 nan 8.250 nan 0.000 0.481 125 G N 3.005 111.881 108.800 0.126 0.000 2.147 125 G HA2 -0.283 3.677 3.960 -0.002 0.000 0.244 125 G HA3 -0.283 3.677 3.960 -0.002 0.000 0.244 125 G C -0.288 174.438 174.900 -0.291 0.000 1.005 125 G CA 0.344 45.396 45.100 -0.081 0.000 0.713 125 G HN 0.610 nan 8.290 nan 0.000 0.515 126 Y N -1.316 119.101 120.300 0.195 0.000 2.994 126 Y HA 0.442 4.991 4.550 -0.002 0.000 0.245 126 Y C 1.271 177.297 175.900 0.209 0.000 0.902 126 Y CA -0.076 58.156 58.100 0.220 0.000 1.129 126 Y CB 0.930 39.590 38.460 0.332 0.000 1.224 126 Y HN 0.990 nan 8.280 nan 0.000 0.649 127 G N -0.779 108.163 108.800 0.237 0.000 2.260 127 G HA2 -0.238 3.722 3.960 -0.002 0.000 0.179 127 G HA3 -0.238 3.722 3.960 -0.002 0.000 0.179 127 G C 0.106 175.086 174.900 0.133 0.000 1.002 127 G CA -0.370 44.837 45.100 0.179 0.000 0.677 127 G HN 0.443 nan 8.290 nan 0.000 0.486 128 C N 1.539 120.922 119.300 0.139 0.000 2.605 128 C HA 0.704 5.163 4.460 -0.002 0.000 0.404 128 C C 1.702 176.731 174.990 0.064 0.000 1.284 128 C CA 1.247 60.323 59.018 0.096 0.000 2.199 128 C CB -0.051 27.753 27.740 0.106 0.000 2.647 128 C HN 1.635 nan 8.230 nan 0.000 0.604 129 S N 0.000 115.728 115.700 0.047 0.000 2.498 129 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 129 S CA 0.000 58.220 58.200 0.034 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