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_Q 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 0.000 177.604 177.584 0.034 0.000 1.274 9 A CA 0.000 52.061 52.037 0.040 0.000 0.836 9 A CB 0.000 19.018 19.000 0.031 0.000 0.831 10 N N 0.820 119.537 118.700 0.028 0.000 2.396 10 N HA -0.087 4.653 4.740 -0.000 0.000 0.180 10 N C 1.552 177.059 175.510 -0.005 0.000 1.028 10 N CA 1.634 54.690 53.050 0.009 0.000 0.893 10 N CB 0.133 38.625 38.487 0.008 0.000 0.967 10 N HN 0.580 nan 8.380 nan 0.000 0.440 11 S N 0.280 115.989 115.700 0.014 0.000 2.383 11 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 11 S C 2.011 176.628 174.600 0.029 0.000 1.026 11 S CA 1.099 59.315 58.200 0.027 0.000 0.981 11 S CB -0.246 62.976 63.200 0.038 0.000 0.818 11 S HN 0.385 nan 8.310 nan 0.000 0.472 12 T N 2.151 116.713 114.554 0.013 0.000 2.746 12 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 12 T C 1.946 176.632 174.700 -0.025 0.000 1.039 12 T CA 1.311 63.413 62.100 0.004 0.000 1.142 12 T CB -0.377 68.488 68.868 -0.006 0.000 0.866 12 T HN 0.201 nan 8.240 nan 0.000 0.444 13 V N 1.531 121.378 119.914 -0.111 0.000 2.244 13 V HA -0.087 4.032 4.120 -0.000 0.000 0.244 13 V C 2.521 178.594 176.094 -0.036 0.000 1.042 13 V CA 1.443 63.602 62.300 -0.235 0.000 1.006 13 V CB -0.854 30.740 31.823 -0.382 0.000 0.641 13 V HN 0.392 nan 8.190 nan 0.000 0.446 14 L N 0.400 121.587 121.223 -0.061 0.000 2.013 14 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 14 L C 2.795 179.673 176.870 0.013 0.000 1.073 14 L CA 2.032 56.831 54.840 -0.068 0.000 0.753 14 L CB -0.841 41.172 42.059 -0.077 0.000 0.890 14 L HN 0.437 nan 8.230 nan 0.000 0.432 15 S N -0.191 115.568 115.700 0.098 0.000 2.365 15 S HA -0.272 4.197 4.470 -0.000 0.000 0.225 15 S C 2.003 176.795 174.600 0.321 0.000 1.039 15 S CA 1.650 59.989 58.200 0.230 0.000 1.033 15 S CB -0.444 62.880 63.200 0.207 0.000 0.887 15 S HN 0.402 nan 8.310 nan 0.000 0.447 16 F N 2.097 122.085 119.950 0.064 0.000 2.046 16 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 16 F C 2.518 178.351 175.800 0.056 0.000 1.123 16 F CA 1.639 59.672 58.000 0.056 0.000 1.199 16 F CB -1.243 37.742 39.000 -0.026 0.000 0.972 16 F HN 0.366 nan 8.300 nan 0.000 0.474 17 C N 0.926 120.104 119.300 -0.203 0.000 2.429 17 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 17 C C 3.163 177.985 174.990 -0.279 0.000 1.262 17 C CA 0.969 59.773 59.018 -0.357 0.000 1.733 17 C CB -1.941 25.652 27.740 -0.246 0.000 2.010 17 C HN 0.672 nan 8.230 nan 0.000 0.483 18 A N 0.493 123.171 122.820 -0.238 0.000 1.903 18 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 18 A C 1.711 179.012 177.584 -0.473 0.000 1.191 18 A CA 1.890 53.698 52.037 -0.381 0.000 0.638 18 A CB -0.882 17.826 19.000 -0.486 0.000 0.823 18 A HN 0.609 nan 8.150 nan 0.000 0.451 19 F N -0.082 119.809 119.950 -0.098 0.000 2.797 19 F HA 0.414 4.941 4.527 -0.000 0.000 0.302 19 F C 1.510 177.243 175.800 -0.112 0.000 1.130 19 F CA -0.087 57.867 58.000 -0.077 0.000 1.387 19 F CB -0.232 38.746 39.000 -0.036 0.000 1.107 19 F HN 0.221 nan 8.300 nan 0.000 0.577 20 A N 0.434 123.200 122.820 -0.090 0.000 2.366 20 A HA 0.328 4.648 4.320 -0.000 0.000 0.249 20 A C 1.450 178.982 177.584 -0.087 0.000 1.084 20 A CA 0.102 52.049 52.037 -0.150 0.000 0.794 20 A CB 0.362 19.164 19.000 -0.330 0.000 1.034 20 A HN 0.244 nan 8.150 nan 0.000 0.491 21 V N -1.750 118.131 119.914 -0.056 0.000 3.217 21 V HA 0.137 4.257 4.120 -0.000 0.000 0.264 21 V C 0.382 176.458 176.094 -0.030 0.000 1.135 21 V CA 1.700 63.982 62.300 -0.031 0.000 1.142 21 V CB -0.376 31.439 31.823 -0.012 0.000 0.754 21 V HN 0.752 nan 8.190 nan 0.000 0.484 22 D N -0.168 120.202 120.400 -0.050 0.000 2.714 22 D HA 0.306 4.946 4.640 -0.000 0.000 0.264 22 D C -2.036 174.223 176.300 -0.069 0.000 1.231 22 D CA -1.466 52.518 54.000 -0.026 0.000 0.802 22 D CB 1.672 42.467 40.800 -0.008 0.000 1.319 22 D HN 0.073 nan 8.370 nan 0.000 0.528 23 P HA -0.256 nan 4.420 nan 0.000 0.219 23 P C 1.264 178.464 177.300 -0.166 0.000 1.158 23 P CA 2.230 65.202 63.100 -0.214 0.000 0.895 23 P CB 0.349 31.858 31.700 -0.318 0.000 0.792 24 A N -0.676 122.081 122.820 -0.105 0.000 1.883 24 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 24 A C 2.293 179.903 177.584 0.043 0.000 1.186 24 A CA 2.183 54.212 52.037 -0.013 0.000 0.624 24 A CB -1.240 17.798 19.000 0.062 0.000 0.822 24 A HN 0.148 nan 8.150 nan 0.000 0.444 25 K N -0.414 119.999 120.400 0.021 0.000 2.063 25 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 25 K C 2.198 178.824 176.600 0.044 0.000 1.048 25 K CA 1.269 57.573 56.287 0.028 0.000 0.928 25 K CB -0.359 32.150 32.500 0.014 0.000 0.713 25 K HN 0.382 nan 8.250 nan 0.000 0.442 26 A N 0.560 123.373 122.820 -0.012 0.000 1.851 26 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 26 A C 2.102 179.820 177.584 0.223 0.000 1.195 26 A CA 1.733 53.760 52.037 -0.017 0.000 0.622 26 A CB -1.160 17.572 19.000 -0.446 0.000 0.831 26 A HN 0.571 nan 8.150 nan 0.000 0.444 27 Y N 0.780 121.098 120.300 0.031 0.000 2.207 27 Y HA -0.228 4.322 4.550 -0.000 0.000 0.287 27 Y C 2.368 178.367 175.900 0.165 0.000 1.156 27 Y CA 2.156 60.328 58.100 0.121 0.000 1.182 27 Y CB -0.325 38.136 38.460 0.002 0.000 0.979 27 Y HN 0.413 nan 8.280 nan 0.000 0.521 28 K N -0.115 120.323 120.400 0.065 0.000 2.026 28 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 28 K C 1.724 178.309 176.600 -0.024 0.000 1.048 28 K CA 1.926 58.192 56.287 -0.035 0.000 0.929 28 K CB -0.226 32.281 32.500 0.011 0.000 0.713 28 K HN 0.256 nan 8.250 nan 0.000 0.439 29 D N -0.120 120.320 120.400 0.067 0.000 2.084 29 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 29 D C 1.800 178.145 176.300 0.075 0.000 0.990 29 D CA 1.190 55.238 54.000 0.080 0.000 0.826 29 D CB -0.653 40.236 40.800 0.148 0.000 0.971 29 D HN 0.265 nan 8.370 nan 0.000 0.453 30 Y N 1.869 122.209 120.300 0.066 0.000 2.030 30 Y HA -0.295 4.255 4.550 -0.000 0.000 0.272 30 Y C 2.323 178.167 175.900 -0.094 0.000 1.185 30 Y CA 1.608 59.719 58.100 0.020 0.000 1.120 30 Y CB -0.754 37.787 38.460 0.136 0.000 0.955 30 Y HN -0.076 nan 8.280 nan 0.000 0.495 31 L N -0.081 120.953 121.223 -0.314 0.000 1.989 31 L HA -0.286 4.054 4.340 -0.000 0.000 0.211 31 L C 2.866 179.558 176.870 -0.297 0.000 1.071 31 L CA 1.495 56.083 54.840 -0.421 0.000 0.749 31 L CB -1.212 40.609 42.059 -0.395 0.000 0.890 31 L HN 0.400 nan 8.230 nan 0.000 0.431 32 A N -0.799 121.907 122.820 -0.190 0.000 1.958 32 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 32 A C 2.050 179.553 177.584 -0.135 0.000 1.178 32 A CA 2.180 54.140 52.037 -0.128 0.000 0.642 32 A CB -0.629 18.326 19.000 -0.076 0.000 0.816 32 A HN 0.444 nan 8.150 nan 0.000 0.453 33 S N -0.976 114.623 115.700 -0.168 0.000 2.667 33 S HA 0.410 4.880 4.470 -0.000 0.000 0.251 33 S C 1.251 175.720 174.600 -0.217 0.000 1.075 33 S CA 0.539 58.644 58.200 -0.158 0.000 1.130 33 S CB -0.427 62.697 63.200 -0.127 0.000 0.795 33 S HN 1.598 nan 8.310 nan 0.000 0.462 34 G N 1.347 110.010 108.800 -0.229 0.000 2.168 34 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.263 34 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.263 34 G C 0.438 175.133 174.900 -0.342 0.000 0.977 34 G CA -0.218 44.748 45.100 -0.224 0.000 0.659 34 G HN 0.873 nan 8.290 nan 0.000 0.533 35 G N -0.485 107.928 108.800 -0.645 0.000 2.414 35 G HA2 0.403 4.363 3.960 -0.000 0.000 0.236 35 G HA3 0.403 4.363 3.960 -0.000 0.000 0.236 35 G C 0.177 174.734 174.900 -0.572 0.000 1.293 35 G CA 0.628 45.008 45.100 -1.201 0.000 0.869 35 G HN 0.720 nan 8.290 nan 0.000 0.556 36 Q N 2.271 121.987 119.800 -0.140 0.000 2.286 36 Q HA 0.264 4.604 4.340 -0.000 0.000 0.257 36 Q C -2.101 174.053 176.000 0.258 0.000 0.941 36 Q CA -1.498 54.346 55.803 0.068 0.000 0.912 36 Q CB 0.952 29.750 28.738 0.101 0.000 1.192 36 Q HN 0.260 nan 8.270 nan 0.000 0.410 37 P HA -0.055 nan 4.420 nan 0.000 0.267 37 P C -0.804 176.647 177.300 0.252 0.000 1.201 37 P CA 0.373 63.628 63.100 0.258 0.000 0.775 37 P CB 0.438 32.223 31.700 0.143 0.000 0.854 38 I N 1.512 122.240 120.570 0.263 0.000 2.471 38 I HA 0.092 4.262 4.170 -0.000 0.000 0.286 38 I C 1.237 177.389 176.117 0.058 0.000 1.079 38 I CA 0.134 61.498 61.300 0.106 0.000 1.398 38 I CB 0.400 38.378 38.000 -0.036 0.000 1.403 38 I HN 0.417 nan 8.210 nan 0.000 0.530 39 T N 1.815 116.401 114.554 0.053 0.000 2.893 39 T HA 0.399 4.749 4.350 -0.000 0.000 0.279 39 T C 0.309 175.034 174.700 0.041 0.000 0.991 39 T CA -0.750 61.382 62.100 0.052 0.000 0.950 39 T CB 1.238 70.143 68.868 0.061 0.000 1.223 39 T HN 0.610 nan 8.240 nan 0.000 0.585 40 N N -1.018 117.717 118.700 0.059 0.000 2.929 40 N HA -0.121 4.619 4.740 -0.000 0.000 0.246 40 N C -1.160 174.391 175.510 0.069 0.000 1.111 40 N CA 0.103 53.188 53.050 0.058 0.000 0.679 40 N CB -2.026 36.484 38.487 0.039 0.000 1.008 40 N HN 0.767 nan 8.380 nan 0.000 0.559 41 C N 0.777 120.146 119.300 0.116 0.000 2.281 41 C HA 0.584 5.044 4.460 -0.000 0.000 0.325 41 C C 1.365 176.492 174.990 0.229 0.000 1.282 41 C CA -1.275 57.843 59.018 0.167 0.000 1.640 41 C CB 0.734 28.584 27.740 0.182 0.000 2.288 41 C HN 0.292 nan 8.230 nan 0.000 0.507 42 V N 2.234 122.246 119.914 0.163 0.000 2.585 42 V HA 0.304 4.424 4.120 -0.000 0.000 0.296 42 V C -0.041 176.106 176.094 0.088 0.000 1.035 42 V CA 0.131 62.498 62.300 0.111 0.000 1.084 42 V CB 0.120 31.992 31.823 0.081 0.000 0.953 42 V HN 0.840 nan 8.190 nan 0.000 0.483 43 K N 5.316 125.698 120.400 -0.031 0.000 2.159 43 K HA 0.575 4.895 4.320 -0.000 0.000 0.266 43 K C -0.546 175.994 176.600 -0.100 0.000 0.975 43 K CA -0.836 55.323 56.287 -0.214 0.000 0.865 43 K CB 1.435 33.754 32.500 -0.302 0.000 1.087 43 K HN 0.686 nan 8.250 nan 0.000 0.446 44 M N 4.004 123.549 119.600 -0.092 0.000 2.108 44 M HA 0.177 4.657 4.480 -0.000 0.000 0.354 44 M C -0.417 175.832 176.300 -0.085 0.000 1.229 44 M CA -1.099 54.182 55.300 -0.032 0.000 1.081 44 M CB 0.094 32.700 32.600 0.010 0.000 1.606 44 M HN 0.369 nan 8.290 nan 0.000 0.467 45 L N 6.431 127.608 121.223 -0.076 0.000 2.363 45 L HA 0.379 4.719 4.340 -0.000 0.000 0.286 45 L C -0.239 176.574 176.870 -0.094 0.000 1.106 45 L CA -0.086 54.697 54.840 -0.094 0.000 0.859 45 L CB -0.246 41.765 42.059 -0.080 0.000 1.223 45 L HN 0.945 nan 8.230 nan 0.000 0.446 46 C N 0.963 120.203 119.300 -0.100 0.000 2.822 46 C HA 0.757 5.217 4.460 -0.000 0.000 0.341 46 C C 0.477 175.409 174.990 -0.096 0.000 1.301 46 C CA -0.620 58.349 59.018 -0.082 0.000 1.706 46 C CB 1.341 29.047 27.740 -0.057 0.000 2.178 46 C HN 0.736 nan 8.230 nan 0.000 0.481 47 T N 0.916 115.436 114.554 -0.056 0.000 2.997 47 T HA 0.248 4.598 4.350 -0.000 0.000 0.311 47 T C 0.082 174.806 174.700 0.041 0.000 1.079 47 T CA 0.305 62.377 62.100 -0.047 0.000 0.982 47 T CB -0.971 67.878 68.868 -0.033 0.000 1.032 47 T HN 0.763 nan 8.240 nan 0.000 0.581 48 H N 2.942 121.995 119.070 -0.030 0.000 4.145 48 H HA -0.073 4.483 4.556 -0.000 0.000 0.169 48 H C 1.375 176.695 175.328 -0.013 0.000 0.679 48 H CA 0.191 56.227 56.048 -0.020 0.000 1.315 48 H CB -0.123 29.630 29.762 -0.014 0.000 1.522 48 H HN 0.699 nan 8.280 nan 0.000 0.757 49 T N -1.408 113.202 114.554 0.093 0.000 3.131 49 T HA 0.134 4.484 4.350 -0.000 0.000 0.283 49 T C 1.260 175.973 174.700 0.022 0.000 0.906 49 T CA 0.015 62.141 62.100 0.043 0.000 0.882 49 T CB 0.283 69.166 68.868 0.026 0.000 1.208 49 T HN 0.507 nan 8.240 nan 0.000 0.561 50 G N 1.957 110.770 108.800 0.022 0.000 2.818 50 G HA2 0.239 4.199 3.960 -0.000 0.000 0.235 50 G HA3 0.239 4.199 3.960 -0.000 0.000 0.235 50 G C 1.149 176.052 174.900 0.006 0.000 1.244 50 G CA 0.518 45.623 45.100 0.008 0.000 0.853 50 G HN 0.545 nan 8.290 nan 0.000 0.596 51 T N -2.356 112.201 114.554 0.004 0.000 3.160 51 T HA 0.284 4.634 4.350 -0.000 0.000 0.257 51 T C 1.980 176.687 174.700 0.011 0.000 1.147 51 T CA 0.907 63.010 62.100 0.005 0.000 1.064 51 T CB -0.075 68.793 68.868 0.000 0.000 0.949 51 T HN 2.222 nan 8.240 nan 0.000 0.526 52 G N 0.800 109.610 108.800 0.016 0.000 2.205 52 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.261 52 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.261 52 G C 0.146 175.070 174.900 0.040 0.000 0.980 52 G CA 0.053 45.173 45.100 0.034 0.000 0.632 52 G HN 0.637 nan 8.290 nan 0.000 0.533 53 Q N -0.103 119.702 119.800 0.007 0.000 2.469 53 Q HA 0.432 4.772 4.340 -0.000 0.000 0.279 53 Q C 1.660 177.621 176.000 -0.065 0.000 1.097 53 Q CA 0.730 56.509 55.803 -0.040 0.000 0.951 53 Q CB 0.328 29.041 28.738 -0.042 0.000 1.297 53 Q HN 0.713 nan 8.270 nan 0.000 0.465 54 A N 2.427 125.093 122.820 -0.258 0.000 1.835 54 A HA 0.056 4.375 4.320 -0.000 0.000 0.213 54 A C 0.904 178.392 177.584 -0.160 0.000 1.210 54 A CA 0.808 52.566 52.037 -0.465 0.000 0.605 54 A CB 0.151 18.222 19.000 -1.549 0.000 0.860 54 A HN 0.648 nan 8.150 nan 0.000 0.447 55 I N 1.015 121.468 120.570 -0.194 0.000 2.389 55 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 55 I C -0.200 175.911 176.117 -0.009 0.000 0.999 55 I CA -0.302 60.970 61.300 -0.046 0.000 1.129 55 I CB 1.982 39.936 38.000 -0.077 0.000 1.288 55 I HN 0.395 nan 8.210 nan 0.000 0.444 56 T N 1.362 115.960 114.554 0.074 0.000 2.865 56 T HA 0.323 4.673 4.350 -0.000 0.000 0.294 56 T C 0.662 175.466 174.700 0.174 0.000 1.119 56 T CA -0.617 61.535 62.100 0.085 0.000 1.007 56 T CB 1.830 70.738 68.868 0.066 0.000 1.225 56 T HN 0.319 nan 8.240 nan 0.000 0.515 57 V N -1.368 118.629 119.914 0.139 0.000 3.461 57 V HA 0.341 4.461 4.120 -0.000 0.000 0.267 57 V C 0.622 176.876 176.094 0.266 0.000 1.186 57 V CA 1.135 63.548 62.300 0.188 0.000 1.154 57 V CB -1.597 30.283 31.823 0.094 0.000 0.802 57 V HN 1.319 nan 8.190 nan 0.000 0.474 58 T N -3.902 110.720 114.554 0.112 0.000 2.853 58 T HA 0.552 4.902 4.350 -0.000 0.000 0.311 58 T C -3.444 171.063 174.700 -0.322 0.000 1.307 58 T CA -1.837 60.121 62.100 -0.237 0.000 1.019 58 T CB 1.537 70.315 68.868 -0.150 0.000 1.264 58 T HN 0.006 nan 8.240 nan 0.000 0.497 59 P HA 0.208 nan 4.420 nan 0.000 0.260 59 P C -0.047 177.184 177.300 -0.115 0.000 1.185 59 P CA 0.283 63.202 63.100 -0.302 0.000 0.763 59 P CB 0.207 31.715 31.700 -0.319 0.000 0.776 60 E N 1.947 122.129 120.200 -0.028 0.000 2.995 60 E HA 0.186 4.536 4.350 -0.000 0.000 0.203 60 E C 0.108 176.721 176.600 0.021 0.000 0.980 60 E CA -0.501 55.898 56.400 -0.001 0.000 1.172 60 E CB 0.562 30.268 29.700 0.009 0.000 1.088 60 E HN 0.361 nan 8.360 nan 0.000 0.463 61 A N 1.597 124.438 122.820 0.034 0.000 2.561 61 A HA -0.029 4.291 4.320 -0.000 0.000 0.251 61 A C 0.706 178.259 177.584 -0.053 0.000 1.062 61 A CA 0.235 52.287 52.037 0.025 0.000 0.761 61 A CB -0.283 18.781 19.000 0.107 0.000 0.986 61 A HN 0.337 nan 8.150 nan 0.000 0.510 62 N N 1.878 120.507 118.700 -0.119 0.000 2.285 62 N HA 0.098 4.837 4.740 -0.000 0.000 0.262 62 N C 1.356 176.648 175.510 -0.363 0.000 1.299 62 N CA -0.722 52.242 53.050 -0.143 0.000 0.930 62 N CB 0.139 38.586 38.487 -0.067 0.000 1.157 62 N HN 0.641 nan 8.380 nan 0.000 0.532 63 M N 0.194 119.671 119.600 -0.206 0.000 2.229 63 M HA -0.088 4.391 4.480 -0.000 0.000 0.264 63 M C -0.071 176.087 176.300 -0.237 0.000 1.063 63 M CA 1.522 56.714 55.300 -0.179 0.000 1.114 63 M CB -0.369 32.207 32.600 -0.039 0.000 1.387 63 M HN 0.505 nan 8.290 nan 0.000 0.420 64 D N 0.187 120.478 120.400 -0.183 0.000 2.670 64 D HA 0.218 4.858 4.640 -0.000 0.000 0.255 64 D C 0.080 176.316 176.300 -0.106 0.000 1.286 64 D CA 0.103 54.040 54.000 -0.105 0.000 0.830 64 D CB 0.677 41.463 40.800 -0.023 0.000 1.065 64 D HN 0.412 nan 8.370 nan 0.000 0.486 65 Q N 0.125 119.793 119.800 -0.220 0.000 2.633 65 Q HA 0.473 4.813 4.340 -0.000 0.000 0.292 65 Q C -0.564 175.389 176.000 -0.078 0.000 1.089 65 Q CA -0.874 54.865 55.803 -0.107 0.000 0.811 65 Q CB 2.373 31.084 28.738 -0.046 0.000 1.472 65 Q HN -0.106 nan 8.270 nan 0.000 0.464 66 E N 0.603 120.819 120.200 0.027 0.000 2.292 66 E HA 0.390 4.739 4.350 -0.000 0.000 0.272 66 E C -1.439 175.157 176.600 -0.007 0.000 0.881 66 E CA -0.416 55.979 56.400 -0.009 0.000 0.754 66 E CB 2.376 32.045 29.700 -0.052 0.000 1.201 66 E HN 0.372 nan 8.360 nan 0.000 0.425 67 S N 2.454 118.091 115.700 -0.105 0.000 2.429 67 S HA 0.569 5.039 4.470 -0.000 0.000 0.302 67 S C -0.604 173.918 174.600 -0.131 0.000 1.115 67 S CA -0.505 57.706 58.200 0.019 0.000 1.095 67 S CB 0.098 63.325 63.200 0.047 0.000 0.987 67 S HN 0.232 nan 8.310 nan 0.000 0.474 68 F N 0.859 120.884 119.950 0.125 0.000 2.523 68 F HA 0.592 5.119 4.527 -0.000 0.000 0.329 68 F C 1.117 176.994 175.800 0.129 0.000 1.061 68 F CA -1.027 57.037 58.000 0.105 0.000 0.967 68 F CB 0.832 39.866 39.000 0.057 0.000 1.218 68 F HN 0.581 nan 8.300 nan 0.000 0.480 69 G N 0.721 109.677 108.800 0.260 0.000 2.354 69 G HA2 0.373 4.333 3.960 -0.000 0.000 0.266 69 G HA3 0.373 4.333 3.960 -0.000 0.000 0.266 69 G C 0.911 175.828 174.900 0.029 0.000 1.242 69 G CA -0.002 45.146 45.100 0.079 0.000 0.923 69 G HN 0.967 nan 8.290 nan 0.000 0.476 70 G N 3.226 111.976 108.800 -0.083 0.000 2.802 70 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.222 70 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.222 70 G C 1.995 176.881 174.900 -0.023 0.000 1.248 70 G CA 1.656 46.729 45.100 -0.045 0.000 0.787 70 G HN 1.309 nan 8.290 nan 0.000 0.643 71 A N -0.312 122.477 122.820 -0.052 0.000 2.292 71 A HA 0.227 4.547 4.320 -0.000 0.000 0.209 71 A C 2.407 179.978 177.584 -0.022 0.000 1.209 71 A CA 1.931 53.947 52.037 -0.034 0.000 0.746 71 A CB -0.297 18.682 19.000 -0.034 0.000 0.764 71 A HN 0.320 nan 8.150 nan 0.000 0.492 72 S N -1.965 113.736 115.700 0.002 0.000 2.486 72 S HA -0.039 4.431 4.470 -0.000 0.000 0.220 72 S C 1.457 176.047 174.600 -0.018 0.000 1.011 72 S CA 0.895 59.104 58.200 0.015 0.000 0.921 72 S CB -0.107 63.145 63.200 0.086 0.000 0.785 72 S HN 0.816 nan 8.310 nan 0.000 0.517 73 C N 0.394 119.683 119.300 -0.018 0.000 2.791 73 C HA 0.351 4.811 4.460 -0.000 0.000 0.288 73 C C 1.506 176.467 174.990 -0.047 0.000 1.271 73 C CA -1.535 57.453 59.018 -0.051 0.000 1.726 73 C CB -1.278 26.443 27.740 -0.032 0.000 2.145 73 C HN 0.658 nan 8.230 nan 0.000 0.572 74 c N 3.292 121.879 118.600 -0.021 0.000 2.667 74 c HA 0.277 4.847 4.570 -0.000 0.000 0.385 74 c C 1.989 176.052 174.090 -0.045 0.000 1.299 74 c CA -0.383 55.954 56.329 0.013 0.000 1.554 74 c CB -1.875 40.650 42.510 0.024 0.000 2.275 74 c HN 0.653 nan 8.230 nan 0.000 0.588 75 L N 5.987 127.133 121.223 -0.129 0.000 2.021 75 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 75 L C 1.846 178.515 176.870 -0.335 0.000 1.074 75 L CA 2.335 56.973 54.840 -0.337 0.000 0.760 75 L CB -0.711 41.034 42.059 -0.523 0.000 0.889 75 L HN 0.832 nan 8.230 nan 0.000 0.433 76 Y N -1.890 118.363 120.300 -0.078 0.000 2.200 76 Y HA -0.217 4.333 4.550 -0.000 0.000 0.290 76 Y C 2.730 178.601 175.900 -0.048 0.000 1.137 76 Y CA 1.333 59.410 58.100 -0.038 0.000 1.163 76 Y CB -1.407 37.138 38.460 0.141 0.000 0.988 76 Y HN 0.250 nan 8.280 nan 0.000 0.518 77 c N -0.022 118.663 118.600 0.142 0.000 2.413 77 c HA -0.174 4.396 4.570 -0.000 0.000 0.276 77 c C 2.818 176.789 174.090 -0.198 0.000 1.248 77 c CA 0.937 57.279 56.329 0.022 0.000 1.742 77 c CB -0.797 41.713 42.510 -0.000 0.000 2.017 77 c HN 0.463 nan 8.230 nan 0.000 0.481 78 R N -0.307 120.061 120.500 -0.221 0.000 2.115 78 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 78 R C 1.907 177.945 176.300 -0.437 0.000 1.111 78 R CA 1.267 57.175 56.100 -0.320 0.000 0.976 78 R CB -0.819 29.340 30.300 -0.236 0.000 0.870 78 R HN 0.528 nan 8.270 nan 0.000 0.445 79 C N -0.645 118.453 119.300 -0.337 0.000 2.539 79 C HA 0.109 4.569 4.460 -0.000 0.000 0.268 79 C C 0.226 175.113 174.990 -0.171 0.000 1.395 79 C CA -0.314 58.548 59.018 -0.259 0.000 1.757 79 C CB -1.048 26.538 27.740 -0.256 0.000 1.851 79 C HN 0.545 nan 8.230 nan 0.000 0.545 80 H N 0.182 119.210 119.070 -0.071 0.000 2.882 80 H HA -0.137 4.419 4.556 -0.000 0.000 0.314 80 H C -0.112 175.146 175.328 -0.117 0.000 1.270 80 H CA 1.415 57.425 56.048 -0.064 0.000 1.165 80 H CB -2.061 27.663 29.762 -0.064 0.000 1.436 80 H HN 0.650 nan 8.280 nan 0.000 0.431 81 I N -3.368 117.163 120.570 -0.065 0.000 3.206 81 I HA 0.564 4.734 4.170 -0.000 0.000 0.313 81 I C 0.496 176.406 176.117 -0.344 0.000 1.103 81 I CA -1.191 60.014 61.300 -0.157 0.000 0.985 81 I CB 1.919 39.831 38.000 -0.146 0.000 1.240 81 I HN -0.268 nan 8.210 nan 0.000 0.464 82 D N 0.256 120.386 120.400 -0.450 0.000 2.380 82 D HA 0.304 4.944 4.640 -0.000 0.000 0.254 82 D C -0.788 174.888 176.300 -1.040 0.000 1.288 82 D CA 0.292 53.773 54.000 -0.865 0.000 1.008 82 D CB 0.490 40.982 40.800 -0.512 0.000 1.099 82 D HN 0.616 nan 8.370 nan 0.000 0.537 83 H N -1.664 117.141 119.070 -0.441 0.000 2.894 83 H HA 0.313 4.869 4.556 -0.000 0.000 0.368 83 H C -1.722 173.304 175.328 -0.504 0.000 1.181 83 H CA -1.261 54.410 56.048 -0.628 0.000 1.146 83 H CB 1.039 30.433 29.762 -0.613 0.000 1.839 83 H HN 0.114 nan 8.280 nan 0.000 0.557 84 P HA 0.049 nan 4.420 nan 0.000 0.252 84 P C -0.373 176.827 177.300 -0.167 0.000 1.218 84 P CA 0.115 63.062 63.100 -0.255 0.000 0.807 84 P CB 0.642 32.205 31.700 -0.227 0.000 1.072 90 c N 1.644 119.936 118.600 -0.513 0.000 2.758 90 c HA 0.308 4.878 4.570 -0.000 0.000 0.384 90 c C 0.731 174.745 174.090 -0.127 0.000 1.197 90 c CA -0.574 55.569 56.329 -0.310 0.000 1.337 90 c CB -2.358 39.949 42.510 -0.339 0.000 1.996 90 c HN 0.695 nan 8.230 nan 0.000 0.579 91 D N 2.778 123.138 120.400 -0.066 0.000 2.906 91 D HA 0.037 4.677 4.640 -0.000 0.000 0.237 91 D C 0.687 176.969 176.300 -0.030 0.000 1.201 91 D CA 0.245 54.223 54.000 -0.037 0.000 0.998 91 D CB -0.369 40.416 40.800 -0.025 0.000 1.183 91 D HN 0.746 nan 8.370 nan 0.000 0.436 92 L N -1.298 119.903 121.223 -0.038 0.000 2.953 92 L HA 0.157 4.497 4.340 -0.000 0.000 0.258 92 L C 1.134 177.966 176.870 -0.063 0.000 1.100 92 L CA -0.574 54.251 54.840 -0.026 0.000 0.971 92 L CB 0.261 42.324 42.059 0.006 0.000 1.474 92 L HN -0.042 nan 8.230 nan 0.000 0.540 93 K N 0.892 121.253 120.400 -0.065 0.000 2.412 93 K HA 0.268 4.588 4.320 -0.000 0.000 0.281 93 K C 1.089 177.631 176.600 -0.096 0.000 1.027 93 K CA 1.113 57.355 56.287 -0.075 0.000 0.989 93 K CB 0.532 33.007 32.500 -0.042 0.000 0.935 93 K HN 0.215 nan 8.250 nan 0.000 0.475 94 G N 2.925 111.638 108.800 -0.145 0.000 2.225 94 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 94 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 94 G C -0.026 174.739 174.900 -0.224 0.000 0.988 94 G CA 0.466 45.476 45.100 -0.149 0.000 0.625 94 G HN 0.588 nan 8.290 nan 0.000 0.527 95 K N -1.163 119.078 120.400 -0.264 0.000 2.307 95 K HA 0.734 5.054 4.320 -0.000 0.000 0.239 95 K C -1.008 175.300 176.600 -0.487 0.000 1.083 95 K CA -0.870 55.282 56.287 -0.224 0.000 0.913 95 K CB 1.156 33.631 32.500 -0.041 0.000 1.322 95 K HN 0.098 nan 8.250 nan 0.000 0.514 96 Y N -0.451 119.878 120.300 0.049 0.000 2.477 96 Y HA 0.358 4.908 4.550 -0.000 0.000 0.347 96 Y C -0.534 175.431 175.900 0.108 0.000 0.981 96 Y CA -1.051 57.096 58.100 0.078 0.000 1.033 96 Y CB 1.845 40.340 38.460 0.059 0.000 1.245 96 Y HN 0.038 nan 8.280 nan 0.000 0.455 97 V N 3.024 123.118 119.914 0.300 0.000 2.417 97 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 97 V C -0.752 175.564 176.094 0.370 0.000 1.024 97 V CA -0.923 61.568 62.300 0.318 0.000 0.861 97 V CB 1.479 33.491 31.823 0.316 0.000 0.985 97 V HN 0.648 nan 8.190 nan 0.000 0.436 98 Q N 4.218 124.231 119.800 0.355 0.000 2.303 98 Q HA 0.665 5.005 4.340 -0.000 0.000 0.257 98 Q C -0.863 175.333 176.000 0.326 0.000 0.941 98 Q CA 0.170 56.157 55.803 0.307 0.000 0.931 98 Q CB 1.764 30.635 28.738 0.220 0.000 1.215 98 Q HN 0.651 nan 8.270 nan 0.000 0.437 99 I N 3.993 124.630 120.570 0.112 0.000 2.545 99 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 99 I C -2.293 173.660 176.117 -0.273 0.000 1.040 99 I CA -2.777 58.304 61.300 -0.365 0.000 1.068 99 I CB 2.347 39.996 38.000 -0.585 0.000 1.251 99 I HN 0.352 nan 8.210 nan 0.000 0.424 100 P HA -0.009 nan 4.420 nan 0.000 0.261 100 P C 0.699 177.940 177.300 -0.097 0.000 1.173 100 P CA 0.379 63.401 63.100 -0.130 0.000 0.760 100 P CB 0.489 32.181 31.700 -0.013 0.000 0.783 101 T N 1.449 115.994 114.554 -0.015 0.000 2.685 101 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 101 T C 1.678 176.391 174.700 0.022 0.000 1.034 101 T CA 2.393 64.506 62.100 0.022 0.000 1.149 101 T CB -0.975 67.913 68.868 0.033 0.000 0.860 101 T HN 0.616 nan 8.240 nan 0.000 0.449 102 T N -1.277 113.292 114.554 0.026 0.000 3.155 102 T HA -0.044 4.306 4.350 -0.000 0.000 0.264 102 T C 1.616 176.336 174.700 0.032 0.000 1.160 102 T CA 0.825 62.949 62.100 0.040 0.000 1.075 102 T CB -0.839 68.067 68.868 0.062 0.000 0.921 102 T HN 0.504 nan 8.240 nan 0.000 0.533 103 C N 0.365 119.650 119.300 -0.025 0.000 3.491 103 C HA 0.730 5.190 4.460 -0.000 0.000 0.298 103 C C 2.778 177.696 174.990 -0.119 0.000 1.424 103 C CA -0.635 58.347 59.018 -0.060 0.000 1.772 103 C CB -0.757 26.900 27.740 -0.139 0.000 2.447 103 C HN 0.666 nan 8.230 nan 0.000 0.670 104 A N 2.767 125.553 122.820 -0.057 0.000 2.194 104 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 104 A C 1.754 179.343 177.584 0.009 0.000 1.162 104 A CA 2.163 54.221 52.037 0.036 0.000 0.674 104 A CB -0.855 18.283 19.000 0.230 0.000 0.789 104 A HN 0.884 nan 8.150 nan 0.000 0.470 105 N N -1.319 117.382 118.700 0.002 0.000 2.457 105 N HA -0.028 4.712 4.740 -0.000 0.000 0.180 105 N C 0.314 175.826 175.510 0.003 0.000 1.050 105 N CA 1.133 54.194 53.050 0.019 0.000 0.906 105 N CB -0.013 38.491 38.487 0.029 0.000 0.968 105 N HN 0.285 nan 8.380 nan 0.000 0.445 106 D N -0.973 119.409 120.400 -0.031 0.000 2.656 106 D HA 0.297 4.937 4.640 -0.000 0.000 0.303 106 D C -2.108 174.158 176.300 -0.058 0.000 1.199 106 D CA -2.250 51.755 54.000 0.008 0.000 0.797 106 D CB 0.913 41.753 40.800 0.067 0.000 1.170 106 D HN -0.099 nan 8.370 nan 0.000 0.509 107 P HA -0.177 nan 4.420 nan 0.000 0.215 107 P C 1.636 178.839 177.300 -0.160 0.000 1.157 107 P CA 0.684 63.538 63.100 -0.409 0.000 0.874 107 P CB 0.375 31.587 31.700 -0.814 0.000 0.790 108 V N -0.079 119.769 119.914 -0.110 0.000 2.287 108 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 108 V C 2.559 178.668 176.094 0.025 0.000 1.053 108 V CA 2.604 64.851 62.300 -0.088 0.000 1.027 108 V CB -1.922 29.769 31.823 -0.219 0.000 0.646 108 V HN 0.212 nan 8.190 nan 0.000 0.447 109 G N -1.628 107.291 108.800 0.198 0.000 2.421 109 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 109 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 109 G C 1.525 176.469 174.900 0.074 0.000 1.143 109 G CA 0.625 45.890 45.100 0.275 0.000 0.784 109 G HN 0.468 nan 8.290 nan 0.000 0.541 110 F N 2.753 122.622 119.950 -0.135 0.000 2.069 110 F HA -0.182 4.344 4.527 -0.000 0.000 0.298 110 F C 3.126 178.727 175.800 -0.333 0.000 1.113 110 F CA 2.505 60.323 58.000 -0.303 0.000 1.214 110 F CB -0.499 38.236 39.000 -0.441 0.000 0.978 110 F HN 0.222 nan 8.300 nan 0.000 0.474 111 T N -0.672 113.907 114.554 0.041 0.000 2.720 111 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 111 T C 2.111 176.849 174.700 0.064 0.000 1.037 111 T CA 1.849 64.021 62.100 0.121 0.000 1.144 111 T CB -1.088 67.924 68.868 0.239 0.000 0.864 111 T HN 0.405 nan 8.240 nan 0.000 0.444 112 L N 0.089 121.332 121.223 0.033 0.000 2.056 112 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 112 L C 3.329 180.191 176.870 -0.013 0.000 1.078 112 L CA 1.487 56.356 54.840 0.050 0.000 0.749 112 L CB -0.401 41.706 42.059 0.080 0.000 0.901 112 L HN 0.210 nan 8.230 nan 0.000 0.433 113 R N -0.536 119.894 120.500 -0.117 0.000 2.148 113 R HA 0.013 4.353 4.340 -0.000 0.000 0.223 113 R C 0.367 176.536 176.300 -0.219 0.000 1.088 113 R CA 0.353 56.353 56.100 -0.167 0.000 0.985 113 R CB 0.012 30.174 30.300 -0.230 0.000 0.880 113 R HN 0.439 nan 8.270 nan 0.000 0.451 114 N N -0.230 118.268 118.700 -0.336 0.000 2.483 114 N HA 0.243 4.983 4.740 -0.000 0.000 0.285 114 N C -0.699 174.916 175.510 0.176 0.000 1.210 114 N CA -0.149 52.763 53.050 -0.231 0.000 0.931 114 N CB 1.903 39.893 38.487 -0.828 0.000 1.220 114 N HN -0.229 nan 8.380 nan 0.000 0.542 115 T N 0.265 115.002 114.554 0.306 0.000 2.876 115 T HA 0.364 4.714 4.350 -0.000 0.000 0.289 115 T C -0.211 174.667 174.700 0.298 0.000 1.014 115 T CA -0.512 61.757 62.100 0.281 0.000 0.986 115 T CB 1.758 70.713 68.868 0.144 0.000 1.021 115 T HN 0.073 nan 8.240 nan 0.000 0.458 116 V N 2.033 121.975 119.914 0.047 0.000 2.546 116 V HA 0.252 4.372 4.120 -0.000 0.000 0.284 116 V C 0.888 176.955 176.094 -0.045 0.000 1.050 116 V CA -0.956 61.252 62.300 -0.154 0.000 0.981 116 V CB 1.221 32.823 31.823 -0.368 0.000 0.990 116 V HN 1.110 nan 8.190 nan 0.000 0.474 117 C N 5.241 124.526 119.300 -0.026 0.000 2.627 117 C HA 0.174 4.634 4.460 -0.000 0.000 0.404 117 C C 2.275 177.248 174.990 -0.029 0.000 1.340 117 C CA 0.421 59.439 59.018 0.000 0.000 1.758 117 C CB -0.244 27.510 27.740 0.022 0.000 2.501 117 C HN 1.154 nan 8.230 nan 0.000 0.588 118 T N 2.991 117.535 114.554 -0.017 0.000 2.929 118 T HA -0.104 4.246 4.350 -0.000 0.000 0.271 118 T C 1.334 176.022 174.700 -0.019 0.000 1.085 118 T CA 1.964 64.050 62.100 -0.023 0.000 1.125 118 T CB -0.134 68.727 68.868 -0.012 0.000 0.874 118 T HN 0.618 nan 8.240 nan 0.000 0.494 119 V N 1.261 121.169 119.914 -0.011 0.000 2.374 119 V HA 0.008 4.128 4.120 -0.000 0.000 0.241 119 V C 3.123 179.211 176.094 -0.010 0.000 1.034 119 V CA 1.269 63.564 62.300 -0.007 0.000 1.037 119 V CB -0.358 31.465 31.823 0.001 0.000 0.682 119 V HN 0.890 nan 8.190 nan 0.000 0.463 120 C N 0.114 119.409 119.300 -0.008 0.000 2.799 120 C HA 0.570 5.029 4.460 -0.000 0.000 0.267 120 C C 2.079 177.053 174.990 -0.026 0.000 1.257 120 C CA -0.085 58.928 59.018 -0.008 0.000 1.702 120 C CB -0.478 27.267 27.740 0.008 0.000 1.934 120 C HN 0.923 nan 8.230 nan 0.000 0.594 121 G N 1.060 109.831 108.800 -0.048 0.000 2.184 121 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.264 121 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.264 121 G C 0.011 174.824 174.900 -0.145 0.000 0.975 121 G CA 0.908 45.953 45.100 -0.092 0.000 0.642 121 G HN 0.638 nan 8.290 nan 0.000 0.536 122 M N -1.006 118.543 119.600 -0.084 0.000 2.494 122 M HA 0.529 5.008 4.480 -0.000 0.000 0.300 122 M C 0.210 176.495 176.300 -0.026 0.000 1.189 122 M CA -0.860 54.400 55.300 -0.067 0.000 0.982 122 M CB 0.758 33.390 32.600 0.053 0.000 1.534 122 M HN 0.150 nan 8.290 nan 0.000 0.488 123 W N 1.460 122.846 121.300 0.143 0.000 2.251 123 W HA 0.137 4.797 4.660 -0.000 0.000 0.327 123 W C 0.239 176.873 176.519 0.192 0.000 1.361 123 W CA -0.143 57.311 57.345 0.182 0.000 1.234 123 W CB -0.006 29.617 29.460 0.270 0.000 1.212 123 W HN 0.357 nan 8.180 nan 0.000 0.557 124 K N 2.141 122.786 120.400 0.407 0.000 2.447 124 K HA 0.289 4.609 4.320 -0.000 0.000 0.281 124 K C 1.001 177.795 176.600 0.324 0.000 1.031 124 K CA 1.521 57.969 56.287 0.267 0.000 1.019 124 K CB 0.335 32.949 32.500 0.191 0.000 0.918 124 K HN 0.656 nan 8.250 nan 0.000 0.476 125 G N 3.132 112.052 108.800 0.200 0.000 2.299 125 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.237 125 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.237 125 G C -0.141 174.713 174.900 -0.076 0.000 1.027 125 G CA 0.151 45.283 45.100 0.053 0.000 0.619 125 G HN 0.536 nan 8.290 nan 0.000 0.513 126 Y N 0.925 121.339 120.300 0.191 0.000 2.602 126 Y HA 0.526 5.076 4.550 -0.000 0.000 0.373 126 Y C 1.465 177.496 175.900 0.218 0.000 0.960 126 Y CA -0.053 58.171 58.100 0.206 0.000 1.281 126 Y CB 0.840 39.461 38.460 0.268 0.000 1.308 126 Y HN 0.961 nan 8.280 nan 0.000 0.595 127 G N -1.256 107.687 108.800 0.239 0.000 2.699 127 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.198 127 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.198 127 G C 0.219 175.201 174.900 0.137 0.000 1.033 127 G CA -0.467 44.743 45.100 0.184 0.000 0.728 127 G HN 0.441 nan 8.290 nan 0.000 0.484 128 C N 2.723 122.118 119.300 0.159 0.000 2.465 128 C HA 0.473 4.933 4.460 -0.000 0.000 0.402 128 C C 1.687 176.719 174.990 0.071 0.000 1.448 128 C CA 1.338 60.419 59.018 0.105 0.000 1.589 128 C CB -1.427 26.381 27.740 0.114 0.000 2.535 128 C HN 1.903 nan 8.230 nan 0.000 0.600 129 S N 0.000 115.730 115.700 0.050 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.221 58.200 0.036 0.000 1.107 129 S CB 0.000 63.218 63.200 0.031 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517