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_O 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 0.000 177.611 177.584 0.045 0.000 1.274 9 A CA 0.000 52.071 52.037 0.057 0.000 0.836 9 A CB 0.000 19.040 19.000 0.067 0.000 0.831 10 N N 1.417 120.133 118.700 0.027 0.000 2.120 10 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 10 N C 1.742 177.243 175.510 -0.015 0.000 1.024 10 N CA 1.872 54.919 53.050 -0.004 0.000 0.852 10 N CB -0.317 38.165 38.487 -0.009 0.000 1.003 10 N HN 0.476 nan 8.380 nan 0.000 0.424 11 S N 0.006 115.712 115.700 0.010 0.000 2.399 11 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 11 S C 1.981 176.600 174.600 0.032 0.000 1.022 11 S CA 1.204 59.417 58.200 0.022 0.000 0.983 11 S CB -0.331 62.890 63.200 0.035 0.000 0.803 11 S HN 0.422 nan 8.310 nan 0.000 0.480 12 T N 1.961 116.535 114.554 0.033 0.000 2.737 12 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 12 T C 1.964 176.685 174.700 0.034 0.000 1.038 12 T CA 1.264 63.394 62.100 0.049 0.000 1.144 12 T CB -0.330 68.571 68.868 0.056 0.000 0.866 12 T HN 0.213 nan 8.240 nan 0.000 0.434 13 V N 1.623 121.508 119.914 -0.048 0.000 2.307 13 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 13 V C 2.519 178.536 176.094 -0.128 0.000 1.045 13 V CA 1.392 63.572 62.300 -0.202 0.000 1.024 13 V CB -0.768 30.819 31.823 -0.394 0.000 0.651 13 V HN 0.418 nan 8.190 nan 0.000 0.449 14 L N 0.041 121.188 121.223 -0.126 0.000 2.079 14 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 14 L C 2.722 179.542 176.870 -0.083 0.000 1.081 14 L CA 1.832 56.581 54.840 -0.152 0.000 0.752 14 L CB -0.657 41.321 42.059 -0.136 0.000 0.896 14 L HN 0.385 nan 8.230 nan 0.000 0.433 15 S N -0.322 115.400 115.700 0.037 0.000 2.368 15 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 15 S C 1.940 176.697 174.600 0.262 0.000 1.029 15 S CA 1.023 59.330 58.200 0.178 0.000 0.988 15 S CB -0.292 63.038 63.200 0.217 0.000 0.838 15 S HN 0.406 nan 8.310 nan 0.000 0.462 16 F N 1.930 121.908 119.950 0.047 0.000 2.134 16 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 16 F C 2.321 178.137 175.800 0.025 0.000 1.097 16 F CA 1.075 59.109 58.000 0.056 0.000 1.264 16 F CB -0.983 38.023 39.000 0.010 0.000 1.001 16 F HN 0.323 nan 8.300 nan 0.000 0.479 17 C N 0.243 119.390 119.300 -0.255 0.000 2.467 17 C HA 0.147 4.607 4.460 -0.000 0.000 0.279 17 C C 3.133 177.913 174.990 -0.350 0.000 1.347 17 C CA 0.700 59.482 59.018 -0.393 0.000 1.748 17 C CB -1.731 25.826 27.740 -0.305 0.000 1.977 17 C HN 0.590 nan 8.230 nan 0.000 0.501 18 A N 0.269 122.883 122.820 -0.344 0.000 1.940 18 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 18 A C 1.611 178.806 177.584 -0.648 0.000 1.176 18 A CA 1.605 53.324 52.037 -0.530 0.000 0.631 18 A CB -0.685 17.903 19.000 -0.687 0.000 0.814 18 A HN 0.613 nan 8.150 nan 0.000 0.446 19 F N -0.464 119.417 119.950 -0.116 0.000 2.727 19 F HA 0.455 4.982 4.527 -0.000 0.000 0.302 19 F C 1.386 177.116 175.800 -0.116 0.000 1.097 19 F CA -0.070 57.880 58.000 -0.083 0.000 1.330 19 F CB 0.036 39.017 39.000 -0.032 0.000 1.084 19 F HN 0.185 nan 8.300 nan 0.000 0.578 20 A N 0.581 123.331 122.820 -0.115 0.000 2.386 20 A HA 0.345 4.665 4.320 -0.000 0.000 0.248 20 A C 1.534 179.064 177.584 -0.090 0.000 1.082 20 A CA 0.055 51.993 52.037 -0.164 0.000 0.789 20 A CB 0.405 19.179 19.000 -0.377 0.000 1.025 20 A HN 0.255 nan 8.150 nan 0.000 0.490 21 V N -1.251 118.634 119.914 -0.049 0.000 2.759 21 V HA 0.020 4.140 4.120 -0.000 0.000 0.256 21 V C 0.488 176.562 176.094 -0.033 0.000 1.080 21 V CA 1.996 64.280 62.300 -0.026 0.000 1.101 21 V CB -0.519 31.301 31.823 -0.005 0.000 0.698 21 V HN 0.761 nan 8.190 nan 0.000 0.477 22 D N -0.021 120.349 120.400 -0.051 0.000 2.378 22 D HA 0.351 4.991 4.640 -0.000 0.000 0.265 22 D C -1.962 174.297 176.300 -0.068 0.000 1.229 22 D CA -2.043 51.938 54.000 -0.032 0.000 0.914 22 D CB 1.909 42.702 40.800 -0.013 0.000 1.140 22 D HN 0.054 nan 8.370 nan 0.000 0.516 23 P HA -0.232 nan 4.420 nan 0.000 0.216 23 P C 1.230 178.447 177.300 -0.139 0.000 1.167 23 P CA 2.257 65.253 63.100 -0.173 0.000 0.914 23 P CB 0.284 31.860 31.700 -0.207 0.000 0.793 24 A N -0.505 122.265 122.820 -0.083 0.000 1.908 24 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 24 A C 2.288 179.893 177.584 0.035 0.000 1.181 24 A CA 2.248 54.276 52.037 -0.015 0.000 0.627 24 A CB -1.275 17.745 19.000 0.033 0.000 0.818 24 A HN 0.199 nan 8.150 nan 0.000 0.445 25 K N -0.400 120.007 120.400 0.011 0.000 2.097 25 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 25 K C 2.117 178.735 176.600 0.030 0.000 1.050 25 K CA 1.170 57.468 56.287 0.018 0.000 0.938 25 K CB -0.330 32.175 32.500 0.008 0.000 0.718 25 K HN 0.348 nan 8.250 nan 0.000 0.442 26 A N 0.415 123.223 122.820 -0.021 0.000 1.898 26 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 26 A C 2.049 179.729 177.584 0.161 0.000 1.181 26 A CA 1.260 53.281 52.037 -0.027 0.000 0.620 26 A CB -0.866 17.878 19.000 -0.426 0.000 0.819 26 A HN 0.561 nan 8.150 nan 0.000 0.442 27 Y N 0.869 121.148 120.300 -0.034 0.000 2.181 27 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 27 Y C 2.346 178.327 175.900 0.136 0.000 1.146 27 Y CA 2.078 60.192 58.100 0.023 0.000 1.164 27 Y CB -0.388 38.021 38.460 -0.085 0.000 0.982 27 Y HN 0.385 nan 8.280 nan 0.000 0.515 28 K N -0.127 120.262 120.400 -0.018 0.000 2.026 28 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 28 K C 1.581 178.163 176.600 -0.031 0.000 1.048 28 K CA 2.020 58.251 56.287 -0.094 0.000 0.929 28 K CB -0.298 32.182 32.500 -0.033 0.000 0.713 28 K HN 0.232 nan 8.250 nan 0.000 0.439 29 D N -0.303 120.134 120.400 0.062 0.000 2.178 29 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 29 D C 1.647 178.012 176.300 0.108 0.000 0.980 29 D CA 0.928 54.980 54.000 0.087 0.000 0.842 29 D CB -0.237 40.651 40.800 0.147 0.000 0.948 29 D HN 0.386 nan 8.370 nan 0.000 0.472 30 Y N 1.215 121.539 120.300 0.040 0.000 2.184 30 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 30 Y C 2.113 177.970 175.900 -0.072 0.000 1.129 30 Y CA 1.191 59.313 58.100 0.037 0.000 1.144 30 Y CB -0.348 38.212 38.460 0.168 0.000 0.995 30 Y HN -0.132 nan 8.280 nan 0.000 0.513 31 L N 0.372 121.498 121.223 -0.161 0.000 2.017 31 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 31 L C 2.817 179.542 176.870 -0.242 0.000 1.073 31 L CA 1.243 55.904 54.840 -0.299 0.000 0.745 31 L CB -1.105 40.771 42.059 -0.305 0.000 0.894 31 L HN 0.363 nan 8.230 nan 0.000 0.432 32 A N -1.044 121.681 122.820 -0.160 0.000 2.139 32 A HA -0.171 4.149 4.320 -0.000 0.000 0.221 32 A C 2.138 179.649 177.584 -0.122 0.000 1.159 32 A CA 1.901 53.870 52.037 -0.113 0.000 0.662 32 A CB -0.412 18.547 19.000 -0.069 0.000 0.796 32 A HN 0.405 nan 8.150 nan 0.000 0.463 33 S N -1.735 113.861 115.700 -0.173 0.000 2.582 33 S HA 0.418 4.888 4.470 -0.000 0.000 0.234 33 S C 1.182 175.652 174.600 -0.218 0.000 0.961 33 S CA 0.530 58.630 58.200 -0.167 0.000 0.953 33 S CB 0.186 63.299 63.200 -0.145 0.000 0.800 33 S HN 1.574 nan 8.310 nan 0.000 0.471 34 G N 1.403 110.058 108.800 -0.241 0.000 2.141 34 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.242 34 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.242 34 G C 0.360 175.067 174.900 -0.322 0.000 0.982 34 G CA -0.321 44.647 45.100 -0.221 0.000 0.662 34 G HN 0.795 nan 8.290 nan 0.000 0.527 35 G N -0.614 107.802 108.800 -0.641 0.000 2.544 35 G HA2 0.482 4.442 3.960 -0.000 0.000 0.242 35 G HA3 0.482 4.442 3.960 -0.000 0.000 0.242 35 G C 0.146 174.843 174.900 -0.339 0.000 1.247 35 G CA 0.576 45.086 45.100 -0.984 0.000 0.840 35 G HN 0.762 nan 8.290 nan 0.000 0.578 36 Q N 1.369 121.188 119.800 0.032 0.000 2.259 36 Q HA 0.353 4.692 4.340 -0.000 0.000 0.249 36 Q C -2.263 173.918 176.000 0.302 0.000 0.914 36 Q CA -1.441 54.442 55.803 0.133 0.000 0.904 36 Q CB 1.100 29.908 28.738 0.118 0.000 1.213 36 Q HN 0.232 nan 8.270 nan 0.000 0.428 37 P HA -0.018 nan 4.420 nan 0.000 0.268 37 P C -0.748 176.685 177.300 0.222 0.000 1.208 37 P CA 0.207 63.473 63.100 0.277 0.000 0.777 37 P CB 0.418 32.211 31.700 0.155 0.000 0.875 38 I N 1.389 122.079 120.570 0.200 0.000 2.683 38 I HA 0.007 4.177 4.170 -0.000 0.000 0.286 38 I C 1.473 177.593 176.117 0.006 0.000 1.175 38 I CA 0.710 62.020 61.300 0.016 0.000 1.429 38 I CB 0.146 38.043 38.000 -0.172 0.000 1.371 38 I HN 0.479 nan 8.210 nan 0.000 0.569 39 T N 1.404 115.962 114.554 0.007 0.000 2.797 39 T HA 0.357 4.707 4.350 -0.000 0.000 0.267 39 T C 0.554 175.258 174.700 0.007 0.000 0.986 39 T CA -0.703 61.407 62.100 0.017 0.000 0.999 39 T CB 0.862 69.753 68.868 0.039 0.000 1.508 39 T HN 0.602 nan 8.240 nan 0.000 0.595 40 N N -0.770 117.952 118.700 0.036 0.000 2.747 40 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 40 N C -0.445 175.097 175.510 0.054 0.000 1.107 40 N CA 0.418 53.494 53.050 0.044 0.000 0.707 40 N CB -2.370 36.132 38.487 0.026 0.000 1.054 40 N HN 0.717 nan 8.380 nan 0.000 0.555 41 C N 0.333 119.678 119.300 0.076 0.000 2.534 41 C HA 0.535 4.995 4.460 -0.000 0.000 0.385 41 C C 1.467 176.605 174.990 0.246 0.000 1.264 41 C CA -1.081 58.004 59.018 0.111 0.000 2.342 41 C CB 0.971 28.707 27.740 -0.006 0.000 2.564 41 C HN 0.261 nan 8.230 nan 0.000 0.603 42 V N 1.105 121.164 119.914 0.241 0.000 2.432 42 V HA 0.468 4.588 4.120 -0.000 0.000 0.275 42 V C -0.259 175.959 176.094 0.207 0.000 1.043 42 V CA -0.429 61.987 62.300 0.193 0.000 0.925 42 V CB 0.447 32.346 31.823 0.126 0.000 0.985 42 V HN 0.815 nan 8.190 nan 0.000 0.466 43 K N 5.312 125.734 120.400 0.037 0.000 2.156 43 K HA 0.575 4.895 4.320 -0.000 0.000 0.271 43 K C -0.442 176.087 176.600 -0.117 0.000 0.995 43 K CA -0.808 55.342 56.287 -0.229 0.000 0.890 43 K CB 1.436 33.744 32.500 -0.320 0.000 1.073 43 K HN 0.666 nan 8.250 nan 0.000 0.454 44 M N 2.938 122.454 119.600 -0.140 0.000 2.288 44 M HA 0.218 4.698 4.480 -0.000 0.000 0.334 44 M C -0.233 176.006 176.300 -0.102 0.000 1.150 44 M CA -1.066 54.185 55.300 -0.083 0.000 1.118 44 M CB 0.253 32.795 32.600 -0.096 0.000 1.501 44 M HN 0.374 nan 8.290 nan 0.000 0.462 45 L N 4.442 125.622 121.223 -0.071 0.000 2.259 45 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 45 L C -0.524 176.304 176.870 -0.070 0.000 1.051 45 L CA -0.163 54.650 54.840 -0.045 0.000 0.824 45 L CB 0.057 42.100 42.059 -0.028 0.000 1.206 45 L HN 0.939 nan 8.230 nan 0.000 0.429 46 C N 0.885 120.141 119.300 -0.073 0.000 3.108 46 C HA 0.538 4.998 4.460 -0.000 0.000 0.321 46 C C 1.696 176.668 174.990 -0.030 0.000 1.357 46 C CA -0.000 58.941 59.018 -0.129 0.000 1.562 46 C CB 1.208 28.784 27.740 -0.273 0.000 2.003 46 C HN 0.828 nan 8.230 nan 0.000 0.460 47 T N -1.100 113.417 114.554 -0.063 0.000 2.746 47 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 47 T C 0.945 175.709 174.700 0.106 0.000 1.039 47 T CA 2.326 64.432 62.100 0.011 0.000 1.142 47 T CB -0.764 68.088 68.868 -0.027 0.000 0.866 47 T HN 0.885 nan 8.240 nan 0.000 0.444 48 H N 0.139 119.187 119.070 -0.037 0.000 2.969 48 H HA -0.112 4.444 4.556 -0.000 0.000 0.269 48 H C 0.394 175.714 175.328 -0.014 0.000 1.230 48 H CA 1.268 57.301 56.048 -0.025 0.000 1.123 48 H CB -2.156 27.591 29.762 -0.025 0.000 1.289 48 H HN 0.612 nan 8.280 nan 0.000 0.364 49 T N -2.561 112.012 114.554 0.031 0.000 3.442 49 T HA 0.469 4.819 4.350 -0.000 0.000 0.295 49 T C 1.038 175.736 174.700 -0.003 0.000 1.007 49 T CA 0.167 62.281 62.100 0.023 0.000 0.962 49 T CB 0.812 69.690 68.868 0.018 0.000 1.187 49 T HN 0.474 nan 8.240 nan 0.000 0.490 50 G N 1.212 109.999 108.800 -0.021 0.000 2.563 50 G HA2 0.401 4.361 3.960 -0.000 0.000 0.283 50 G HA3 0.401 4.361 3.960 -0.000 0.000 0.283 50 G C 1.188 176.086 174.900 -0.004 0.000 1.309 50 G CA 0.069 45.153 45.100 -0.028 0.000 1.022 50 G HN 0.340 nan 8.290 nan 0.000 0.501 51 T N -3.666 110.886 114.554 -0.003 0.000 2.962 51 T HA 0.206 4.556 4.350 -0.000 0.000 0.270 51 T C 1.977 176.691 174.700 0.023 0.000 1.088 51 T CA 1.323 63.427 62.100 0.008 0.000 1.127 51 T CB -0.270 68.600 68.868 0.002 0.000 0.883 51 T HN 2.169 nan 8.240 nan 0.000 0.493 52 G N 0.796 109.612 108.800 0.027 0.000 2.179 52 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 52 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 52 G C -0.038 174.896 174.900 0.057 0.000 0.977 52 G CA 0.217 45.351 45.100 0.057 0.000 0.641 52 G HN 0.711 nan 8.290 nan 0.000 0.533 53 Q N -0.400 119.410 119.800 0.016 0.000 2.474 53 Q HA 0.532 4.872 4.340 -0.000 0.000 0.256 53 Q C 1.854 177.811 176.000 -0.073 0.000 1.048 53 Q CA 0.155 55.938 55.803 -0.034 0.000 0.922 53 Q CB 0.701 29.412 28.738 -0.044 0.000 1.288 53 Q HN 0.555 nan 8.270 nan 0.000 0.484 54 A N 2.735 125.391 122.820 -0.274 0.000 1.855 54 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 54 A C 0.817 178.281 177.584 -0.199 0.000 1.191 54 A CA 1.144 52.867 52.037 -0.524 0.000 0.613 54 A CB 0.109 18.159 19.000 -1.584 0.000 0.829 54 A HN 0.660 nan 8.150 nan 0.000 0.442 55 I N 0.582 121.041 120.570 -0.185 0.000 2.468 55 I HA 0.363 4.533 4.170 -0.000 0.000 0.285 55 I C -0.499 175.611 176.117 -0.012 0.000 1.039 55 I CA -0.359 60.915 61.300 -0.044 0.000 1.074 55 I CB 2.211 40.170 38.000 -0.069 0.000 1.228 55 I HN 0.316 nan 8.210 nan 0.000 0.436 56 T N 1.179 115.770 114.554 0.061 0.000 2.865 56 T HA 0.336 4.686 4.350 -0.000 0.000 0.294 56 T C 0.782 175.569 174.700 0.144 0.000 1.119 56 T CA -0.625 61.521 62.100 0.076 0.000 1.007 56 T CB 1.964 70.875 68.868 0.071 0.000 1.225 56 T HN 0.317 nan 8.240 nan 0.000 0.515 57 V N -1.467 118.519 119.914 0.119 0.000 3.041 57 V HA 0.267 4.387 4.120 -0.000 0.000 0.260 57 V C 0.801 177.064 176.094 0.282 0.000 1.105 57 V CA 1.274 63.669 62.300 0.158 0.000 1.125 57 V CB -1.541 30.330 31.823 0.080 0.000 0.730 57 V HN 1.260 nan 8.190 nan 0.000 0.479 58 T N -3.594 111.076 114.554 0.194 0.000 2.883 58 T HA 0.652 5.002 4.350 -0.000 0.000 0.296 58 T C -3.323 171.264 174.700 -0.188 0.000 1.117 58 T CA -2.256 59.818 62.100 -0.044 0.000 1.006 58 T CB 1.794 70.605 68.868 -0.096 0.000 1.191 58 T HN 0.057 nan 8.240 nan 0.000 0.508 59 P HA 0.251 nan 4.420 nan 0.000 0.265 59 P C -0.028 177.173 177.300 -0.165 0.000 1.193 59 P CA 0.102 62.987 63.100 -0.357 0.000 0.765 59 P CB 0.285 31.711 31.700 -0.457 0.000 0.823 60 E N 0.883 121.034 120.200 -0.082 0.000 3.029 60 E HA 0.215 4.565 4.350 -0.000 0.000 0.196 60 E C -0.055 176.512 176.600 -0.056 0.000 0.973 60 E CA -0.349 56.016 56.400 -0.059 0.000 1.242 60 E CB 0.698 30.391 29.700 -0.012 0.000 1.056 60 E HN 0.415 nan 8.360 nan 0.000 0.469 61 A N 1.927 124.673 122.820 -0.124 0.000 2.445 61 A HA 0.296 4.616 4.320 -0.000 0.000 0.242 61 A C 0.649 178.195 177.584 -0.062 0.000 1.075 61 A CA -0.204 51.768 52.037 -0.108 0.000 0.777 61 A CB 0.163 19.007 19.000 -0.260 0.000 1.013 61 A HN 0.283 nan 8.150 nan 0.000 0.493 62 N N 0.650 119.380 118.700 0.049 0.000 2.776 62 N HA 0.324 5.064 4.740 -0.000 0.000 0.319 62 N C 0.524 176.146 175.510 0.186 0.000 1.316 62 N CA -0.699 52.405 53.050 0.090 0.000 0.890 62 N CB 0.067 38.602 38.487 0.079 0.000 1.165 62 N HN 0.361 nan 8.380 nan 0.000 0.596 63 M N -0.390 119.293 119.600 0.138 0.000 2.632 63 M HA 0.014 4.494 4.480 -0.000 0.000 0.256 63 M C -0.336 176.014 176.300 0.083 0.000 1.080 63 M CA 0.932 56.296 55.300 0.107 0.000 1.084 63 M CB -0.899 31.727 32.600 0.044 0.000 1.439 63 M HN 0.516 nan 8.290 nan 0.000 0.509 64 D N 0.062 120.523 120.400 0.101 0.000 2.395 64 D HA 0.162 4.802 4.640 -0.000 0.000 0.213 64 D C 0.299 176.649 176.300 0.084 0.000 1.110 64 D CA 0.236 54.285 54.000 0.082 0.000 0.835 64 D CB 0.642 41.496 40.800 0.090 0.000 0.965 64 D HN 0.409 nan 8.370 nan 0.000 0.505 65 Q N -0.013 119.860 119.800 0.122 0.000 2.528 65 Q HA 0.447 4.787 4.340 -0.000 0.000 0.289 65 Q C -0.525 175.559 176.000 0.140 0.000 1.091 65 Q CA -0.915 54.944 55.803 0.094 0.000 0.797 65 Q CB 2.309 31.100 28.738 0.088 0.000 1.466 65 Q HN -0.172 nan 8.270 nan 0.000 0.436 66 E N 0.474 120.722 120.200 0.080 0.000 2.227 66 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 66 E C -1.088 175.475 176.600 -0.062 0.000 0.907 66 E CA -0.566 55.825 56.400 -0.015 0.000 0.786 66 E CB 2.235 31.850 29.700 -0.141 0.000 1.191 66 E HN 0.364 nan 8.360 nan 0.000 0.411 67 S N 1.459 117.039 115.700 -0.200 0.000 2.451 67 S HA 0.617 5.087 4.470 -0.000 0.000 0.301 67 S C -0.853 173.650 174.600 -0.162 0.000 1.116 67 S CA -0.508 57.656 58.200 -0.059 0.000 1.093 67 S CB 0.241 63.389 63.200 -0.086 0.000 1.017 67 S HN 0.254 nan 8.310 nan 0.000 0.482 68 F N 0.635 120.656 119.950 0.117 0.000 2.579 68 F HA 0.589 5.116 4.527 -0.000 0.000 0.324 68 F C 0.992 176.874 175.800 0.137 0.000 1.058 68 F CA -0.853 57.211 58.000 0.107 0.000 0.944 68 F CB 1.198 40.235 39.000 0.062 0.000 1.245 68 F HN 0.618 nan 8.300 nan 0.000 0.477 69 G N 0.473 109.448 108.800 0.293 0.000 2.378 69 G HA2 0.370 4.330 3.960 -0.000 0.000 0.255 69 G HA3 0.370 4.330 3.960 -0.000 0.000 0.255 69 G C 0.883 175.814 174.900 0.052 0.000 1.270 69 G CA -0.013 45.148 45.100 0.102 0.000 0.876 69 G HN 0.952 nan 8.290 nan 0.000 0.521 70 G N 2.225 110.980 108.800 -0.075 0.000 2.514 70 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.217 70 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.217 70 G C 2.060 176.963 174.900 0.005 0.000 1.198 70 G CA 1.645 46.735 45.100 -0.018 0.000 0.780 70 G HN 1.024 nan 8.290 nan 0.000 0.565 71 A N 0.448 123.261 122.820 -0.013 0.000 1.986 71 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 71 A C 2.660 180.239 177.584 -0.009 0.000 1.171 71 A CA 2.303 54.345 52.037 0.008 0.000 0.640 71 A CB -0.575 18.433 19.000 0.013 0.000 0.811 71 A HN 0.328 nan 8.150 nan 0.000 0.451 72 S N -1.449 114.253 115.700 0.003 0.000 2.419 72 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 72 S C 1.481 176.049 174.600 -0.054 0.000 1.016 72 S CA 1.354 59.551 58.200 -0.005 0.000 0.974 72 S CB -0.443 62.793 63.200 0.060 0.000 0.786 72 S HN 0.741 nan 8.310 nan 0.000 0.492 73 C N 0.278 119.549 119.300 -0.048 0.000 2.791 73 C HA 0.393 4.853 4.460 -0.000 0.000 0.270 73 C C 1.181 176.119 174.990 -0.087 0.000 1.257 73 C CA -1.458 57.502 59.018 -0.096 0.000 1.699 73 C CB -1.469 26.230 27.740 -0.069 0.000 1.904 73 C HN 0.580 nan 8.230 nan 0.000 0.603 74 C N 1.972 121.232 119.300 -0.068 0.000 2.281 74 C HA 0.391 4.851 4.460 -0.000 0.000 0.336 74 C C 1.779 176.639 174.990 -0.218 0.000 1.217 74 C CA -0.524 58.457 59.018 -0.061 0.000 1.730 74 C CB -1.296 26.485 27.740 0.068 0.000 2.338 74 C HN 0.648 nan 8.230 nan 0.000 0.521 75 L N 6.163 127.158 121.223 -0.380 0.000 2.079 75 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 75 L C 1.653 178.118 176.870 -0.675 0.000 1.081 75 L CA 2.261 56.740 54.840 -0.602 0.000 0.752 75 L CB -0.767 40.833 42.059 -0.765 0.000 0.896 75 L HN 0.874 nan 8.230 nan 0.000 0.433 76 Y N -2.168 117.912 120.300 -0.367 0.000 2.200 76 Y HA -0.211 4.339 4.550 -0.000 0.000 0.290 76 Y C 2.716 178.326 175.900 -0.482 0.000 1.137 76 Y CA 1.354 59.113 58.100 -0.569 0.000 1.163 76 Y CB -1.139 36.657 38.460 -1.106 0.000 0.988 76 Y HN 0.220 nan 8.280 nan 0.000 0.518 77 C N 0.032 119.230 119.300 -0.171 0.000 2.432 77 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 77 C C 2.726 177.498 174.990 -0.364 0.000 1.249 77 C CA 0.749 59.697 59.018 -0.116 0.000 1.725 77 C CB -0.749 26.995 27.740 0.008 0.000 2.028 77 C HN 0.461 nan 8.230 nan 0.000 0.477 78 R N -0.009 120.280 120.500 -0.352 0.000 2.120 78 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 78 R C 1.847 177.857 176.300 -0.483 0.000 1.123 78 R CA 1.170 57.026 56.100 -0.406 0.000 0.975 78 R CB -1.204 28.908 30.300 -0.313 0.000 0.866 78 R HN 0.522 nan 8.270 nan 0.000 0.446 79 C N -0.560 118.486 119.300 -0.423 0.000 2.618 79 C HA 0.119 4.579 4.460 -0.000 0.000 0.264 79 C C 0.379 175.244 174.990 -0.209 0.000 1.334 79 C CA -0.361 58.465 59.018 -0.320 0.000 1.731 79 C CB -1.142 26.389 27.740 -0.348 0.000 1.852 79 C HN 0.560 nan 8.230 nan 0.000 0.566 80 H N 0.076 119.061 119.070 -0.142 0.000 2.862 80 H HA -0.158 4.398 4.556 -0.000 0.000 0.290 80 H C 0.058 175.318 175.328 -0.113 0.000 1.211 80 H CA 1.474 57.465 56.048 -0.095 0.000 1.140 80 H CB -2.031 27.687 29.762 -0.074 0.000 1.341 80 H HN 0.640 nan 8.280 nan 0.000 0.392 81 I N -2.921 117.594 120.570 -0.091 0.000 2.910 81 I HA 0.504 4.674 4.170 -0.000 0.000 0.310 81 I C 0.487 176.538 176.117 -0.110 0.000 1.043 81 I CA -1.073 60.169 61.300 -0.097 0.000 1.053 81 I CB 1.816 39.731 38.000 -0.141 0.000 1.242 81 I HN -0.288 nan 8.210 nan 0.000 0.452 82 D N 1.691 122.040 120.400 -0.083 0.000 2.400 82 D HA 0.118 4.758 4.640 -0.000 0.000 0.238 82 D C -0.335 175.840 176.300 -0.209 0.000 1.157 82 D CA 0.583 54.533 54.000 -0.082 0.000 0.889 82 D CB 0.502 41.264 40.800 -0.063 0.000 1.199 82 D HN 0.497 nan 8.370 nan 0.000 0.436 83 H N 0.936 119.799 119.070 -0.346 0.000 2.505 83 H HA 0.165 4.721 4.556 -0.000 0.000 0.355 83 H C -1.018 174.008 175.328 -0.505 0.000 1.179 83 H CA -1.230 54.484 56.048 -0.557 0.000 1.343 83 H CB 0.488 29.948 29.762 -0.504 0.000 1.501 83 H HN 0.244 nan 8.280 nan 0.000 0.569 84 P HA -0.018 nan 4.420 nan 0.000 0.218 84 P C -0.134 177.043 177.300 -0.204 0.000 1.147 84 P CA 0.299 63.193 63.100 -0.344 0.000 0.863 84 P CB 0.662 32.127 31.700 -0.392 0.000 0.812 90 C N 2.909 122.063 119.300 -0.242 0.000 2.364 90 C HA 0.503 4.963 4.460 -0.000 0.000 0.324 90 C C 0.446 175.422 174.990 -0.023 0.000 1.234 90 C CA 0.021 58.825 59.018 -0.356 0.000 1.417 90 C CB 0.077 27.405 27.740 -0.687 0.000 2.101 90 C HN 0.674 nan 8.230 nan 0.000 0.466 91 D N 3.915 124.319 120.400 0.007 0.000 2.317 91 D HA -0.090 4.550 4.640 -0.000 0.000 0.211 91 D C 1.464 177.781 176.300 0.028 0.000 0.966 91 D CA 0.724 54.739 54.000 0.025 0.000 0.876 91 D CB -0.038 40.776 40.800 0.023 0.000 0.927 91 D HN 0.692 nan 8.370 nan 0.000 0.519 92 L N -0.412 120.839 121.223 0.045 0.000 2.202 92 L HA 0.057 4.397 4.340 -0.000 0.000 0.205 92 L C 1.440 178.309 176.870 -0.001 0.000 1.083 92 L CA -0.049 54.815 54.840 0.040 0.000 0.790 92 L CB -0.346 41.761 42.059 0.079 0.000 0.942 92 L HN -0.123 nan 8.230 nan 0.000 0.452 93 K N 0.775 121.186 120.400 0.017 0.000 2.491 93 K HA 0.080 4.400 4.320 -0.000 0.000 0.279 93 K C 1.044 177.625 176.600 -0.031 0.000 1.026 93 K CA 1.000 57.294 56.287 0.012 0.000 1.070 93 K CB 0.236 32.786 32.500 0.084 0.000 0.887 93 K HN 0.280 nan 8.250 nan 0.000 0.481 94 G N 2.919 111.665 108.800 -0.089 0.000 2.199 94 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 94 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 94 G C -0.013 174.749 174.900 -0.229 0.000 0.982 94 G CA 0.612 45.638 45.100 -0.124 0.000 0.632 94 G HN 0.596 nan 8.290 nan 0.000 0.529 95 K N -1.128 119.115 120.400 -0.263 0.000 2.303 95 K HA 0.711 5.031 4.320 -0.000 0.000 0.233 95 K C -0.930 175.308 176.600 -0.604 0.000 1.046 95 K CA -0.930 55.173 56.287 -0.306 0.000 0.895 95 K CB 1.027 33.475 32.500 -0.086 0.000 1.220 95 K HN 0.088 nan 8.250 nan 0.000 0.470 96 Y N -0.066 120.264 120.300 0.051 0.000 2.364 96 Y HA 0.330 4.880 4.550 -0.000 0.000 0.340 96 Y C -0.476 175.484 175.900 0.101 0.000 0.975 96 Y CA -1.033 57.109 58.100 0.070 0.000 1.089 96 Y CB 1.664 40.145 38.460 0.036 0.000 1.192 96 Y HN 0.036 nan 8.280 nan 0.000 0.454 97 V N 3.611 123.680 119.914 0.258 0.000 2.370 97 V HA 0.322 4.442 4.120 -0.000 0.000 0.279 97 V C -0.581 175.721 176.094 0.347 0.000 1.029 97 V CA -0.966 61.513 62.300 0.298 0.000 0.870 97 V CB 1.162 33.169 31.823 0.306 0.000 0.984 97 V HN 0.623 nan 8.190 nan 0.000 0.451 98 Q N 4.249 124.250 119.800 0.335 0.000 2.322 98 Q HA 0.613 4.953 4.340 -0.000 0.000 0.256 98 Q C -0.750 175.451 176.000 0.334 0.000 0.960 98 Q CA 0.283 56.257 55.803 0.284 0.000 0.934 98 Q CB 1.416 30.277 28.738 0.204 0.000 1.200 98 Q HN 0.676 nan 8.270 nan 0.000 0.435 99 I N 4.566 125.218 120.570 0.137 0.000 2.474 99 I HA 0.391 4.561 4.170 -0.000 0.000 0.294 99 I C -2.239 173.697 176.117 -0.301 0.000 1.005 99 I CA -2.697 58.433 61.300 -0.285 0.000 1.113 99 I CB 2.297 40.108 38.000 -0.315 0.000 1.289 99 I HN 0.368 nan 8.210 nan 0.000 0.436 100 P HA 0.033 nan 4.420 nan 0.000 0.263 100 P C 0.603 177.781 177.300 -0.203 0.000 1.195 100 P CA 0.211 63.129 63.100 -0.303 0.000 0.762 100 P CB 0.533 31.991 31.700 -0.403 0.000 0.799 101 T N 1.242 115.763 114.554 -0.056 0.000 2.714 101 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 101 T C 1.689 176.375 174.700 -0.024 0.000 1.036 101 T CA 2.417 64.509 62.100 -0.014 0.000 1.148 101 T CB -0.951 67.923 68.868 0.010 0.000 0.856 101 T HN 0.587 nan 8.240 nan 0.000 0.462 102 T N -1.332 113.208 114.554 -0.023 0.000 3.007 102 T HA -0.045 4.305 4.350 -0.000 0.000 0.270 102 T C 1.758 176.447 174.700 -0.019 0.000 1.107 102 T CA 0.864 62.967 62.100 0.005 0.000 1.118 102 T CB -0.666 68.237 68.868 0.058 0.000 0.889 102 T HN 0.496 nan 8.240 nan 0.000 0.506 103 C N 1.040 120.271 119.300 -0.114 0.000 3.243 103 C HA 0.741 5.201 4.460 -0.000 0.000 0.286 103 C C 2.614 177.513 174.990 -0.152 0.000 1.373 103 C CA -0.676 58.267 59.018 -0.124 0.000 1.749 103 C CB -0.940 26.674 27.740 -0.210 0.000 2.313 103 C HN 0.674 nan 8.230 nan 0.000 0.644 104 A N 2.280 125.041 122.820 -0.097 0.000 2.259 104 A HA -0.161 4.159 4.320 -0.000 0.000 0.212 104 A C 1.666 179.271 177.584 0.034 0.000 1.178 104 A CA 1.611 53.657 52.037 0.014 0.000 0.734 104 A CB -0.838 18.262 19.000 0.167 0.000 0.774 104 A HN 0.879 nan 8.150 nan 0.000 0.481 105 N N -1.606 117.095 118.700 0.002 0.000 2.422 105 N HA 0.021 4.761 4.740 -0.000 0.000 0.181 105 N C 0.101 175.609 175.510 -0.004 0.000 1.080 105 N CA 0.813 53.874 53.050 0.018 0.000 0.893 105 N CB 0.146 38.647 38.487 0.024 0.000 0.973 105 N HN 0.172 nan 8.380 nan 0.000 0.456 106 D N -0.843 119.535 120.400 -0.037 0.000 2.846 106 D HA 0.270 4.910 4.640 -0.000 0.000 0.279 106 D C -2.184 174.080 176.300 -0.061 0.000 1.222 106 D CA -2.066 51.928 54.000 -0.009 0.000 0.769 106 D CB 0.978 41.813 40.800 0.057 0.000 1.299 106 D HN -0.112 nan 8.370 nan 0.000 0.537 107 P HA -0.141 nan 4.420 nan 0.000 0.215 107 P C 1.652 178.858 177.300 -0.156 0.000 1.153 107 P CA 0.560 63.440 63.100 -0.367 0.000 0.853 107 P CB 0.455 31.611 31.700 -0.908 0.000 0.788 108 V N 0.042 119.872 119.914 -0.140 0.000 2.287 108 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 108 V C 2.578 178.686 176.094 0.024 0.000 1.053 108 V CA 2.608 64.838 62.300 -0.116 0.000 1.027 108 V CB -1.880 29.788 31.823 -0.258 0.000 0.646 108 V HN 0.192 nan 8.190 nan 0.000 0.447 109 G N -1.550 107.372 108.800 0.203 0.000 2.422 109 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 109 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 109 G C 1.539 176.469 174.900 0.050 0.000 1.140 109 G CA 0.663 45.915 45.100 0.254 0.000 0.775 109 G HN 0.465 nan 8.290 nan 0.000 0.545 110 F N 2.587 122.455 119.950 -0.137 0.000 2.102 110 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 110 F C 3.073 178.671 175.800 -0.336 0.000 1.105 110 F CA 2.340 60.169 58.000 -0.285 0.000 1.239 110 F CB -0.381 38.372 39.000 -0.412 0.000 0.991 110 F HN 0.213 nan 8.300 nan 0.000 0.474 111 T N -1.308 113.213 114.554 -0.055 0.000 2.915 111 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 111 T C 2.077 176.788 174.700 0.018 0.000 1.071 111 T CA 1.390 63.501 62.100 0.019 0.000 1.132 111 T CB -0.789 68.237 68.868 0.263 0.000 0.878 111 T HN 0.376 nan 8.240 nan 0.000 0.479 112 L N 0.113 121.327 121.223 -0.015 0.000 2.044 112 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 112 L C 3.254 180.099 176.870 -0.042 0.000 1.075 112 L CA 1.276 56.125 54.840 0.014 0.000 0.747 112 L CB -0.344 41.738 42.059 0.038 0.000 0.903 112 L HN 0.159 nan 8.230 nan 0.000 0.435 113 R N -0.406 120.005 120.500 -0.147 0.000 2.235 113 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 113 R C 0.251 176.405 176.300 -0.243 0.000 1.059 113 R CA 0.333 56.319 56.100 -0.190 0.000 0.997 113 R CB -0.119 30.037 30.300 -0.240 0.000 0.884 113 R HN 0.436 nan 8.270 nan 0.000 0.462 114 N N -0.171 118.325 118.700 -0.340 0.000 2.457 114 N HA 0.270 5.010 4.740 -0.000 0.000 0.290 114 N C -0.861 174.780 175.510 0.218 0.000 1.232 114 N CA -0.237 52.675 53.050 -0.230 0.000 0.852 114 N CB 2.220 40.188 38.487 -0.864 0.000 1.313 114 N HN -0.233 nan 8.380 nan 0.000 0.522 115 T N 0.324 115.098 114.554 0.368 0.000 2.861 115 T HA 0.351 4.701 4.350 -0.000 0.000 0.287 115 T C -0.063 174.843 174.700 0.344 0.000 1.003 115 T CA -0.511 61.790 62.100 0.335 0.000 0.977 115 T CB 1.730 70.700 68.868 0.169 0.000 0.996 115 T HN 0.075 nan 8.240 nan 0.000 0.448 116 V N 2.080 122.038 119.914 0.073 0.000 2.546 116 V HA 0.225 4.345 4.120 -0.000 0.000 0.284 116 V C 0.938 177.012 176.094 -0.033 0.000 1.050 116 V CA -0.940 61.267 62.300 -0.156 0.000 0.981 116 V CB 1.145 32.765 31.823 -0.339 0.000 0.990 116 V HN 1.114 nan 8.190 nan 0.000 0.474 117 C N 5.267 124.556 119.300 -0.019 0.000 2.629 117 C HA 0.215 4.675 4.460 -0.000 0.000 0.410 117 C C 2.166 177.144 174.990 -0.020 0.000 1.339 117 C CA 0.324 59.346 59.018 0.007 0.000 1.810 117 C CB -0.137 27.618 27.740 0.025 0.000 2.549 117 C HN 1.130 nan 8.230 nan 0.000 0.589 118 T N 2.886 117.435 114.554 -0.009 0.000 3.007 118 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 118 T C 1.370 176.062 174.700 -0.013 0.000 1.107 118 T CA 1.672 63.763 62.100 -0.015 0.000 1.118 118 T CB -0.236 68.629 68.868 -0.007 0.000 0.889 118 T HN 0.601 nan 8.240 nan 0.000 0.506 119 V N 1.664 121.574 119.914 -0.006 0.000 2.326 119 V HA -0.047 4.073 4.120 -0.000 0.000 0.237 119 V C 3.182 179.272 176.094 -0.006 0.000 1.044 119 V CA 1.307 63.605 62.300 -0.003 0.000 1.035 119 V CB -0.764 31.062 31.823 0.005 0.000 0.675 119 V HN 0.849 nan 8.190 nan 0.000 0.470 120 C N 0.359 119.658 119.300 -0.002 0.000 2.594 120 C HA 0.543 5.003 4.460 -0.000 0.000 0.265 120 C C 2.043 177.022 174.990 -0.019 0.000 1.351 120 C CA -0.113 58.904 59.018 -0.002 0.000 1.744 120 C CB -0.579 27.169 27.740 0.013 0.000 1.890 120 C HN 1.043 nan 8.230 nan 0.000 0.551 121 G N 0.803 109.580 108.800 -0.039 0.000 2.162 121 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 121 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 121 G C -0.055 174.767 174.900 -0.130 0.000 0.976 121 G CA 0.726 45.775 45.100 -0.084 0.000 0.655 121 G HN 0.631 nan 8.290 nan 0.000 0.533 122 M N -1.014 118.545 119.600 -0.067 0.000 2.573 122 M HA 0.523 5.003 4.480 -0.000 0.000 0.309 122 M C 0.198 176.509 176.300 0.017 0.000 1.202 122 M CA -0.875 54.401 55.300 -0.040 0.000 0.975 122 M CB 0.892 33.535 32.600 0.071 0.000 1.600 122 M HN 0.149 nan 8.290 nan 0.000 0.479 123 W N 1.464 122.875 121.300 0.185 0.000 2.264 123 W HA 0.094 4.754 4.660 -0.000 0.000 0.331 123 W C 0.304 176.956 176.519 0.222 0.000 1.364 123 W CA -0.189 57.302 57.345 0.243 0.000 1.253 123 W CB 0.013 29.713 29.460 0.401 0.000 1.215 123 W HN 0.355 nan 8.180 nan 0.000 0.561 124 K N 2.508 123.161 120.400 0.422 0.000 2.361 124 K HA 0.243 4.563 4.320 -0.000 0.000 0.283 124 K C 0.882 177.623 176.600 0.234 0.000 1.078 124 K CA 1.374 57.810 56.287 0.247 0.000 1.041 124 K CB -0.140 32.469 32.500 0.181 0.000 0.932 124 K HN 0.666 nan 8.250 nan 0.000 0.462 125 G N 3.068 111.945 108.800 0.128 0.000 2.218 125 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 125 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 125 G C -0.190 174.548 174.900 -0.269 0.000 0.994 125 G CA -0.163 44.882 45.100 -0.091 0.000 0.637 125 G HN 0.523 nan 8.290 nan 0.000 0.505 126 Y N 0.109 120.546 120.300 0.228 0.000 2.614 126 Y HA 0.517 5.067 4.550 -0.000 0.000 0.296 126 Y C 1.366 177.402 175.900 0.228 0.000 0.942 126 Y CA 0.157 58.395 58.100 0.230 0.000 1.111 126 Y CB 1.127 39.764 38.460 0.296 0.000 1.182 126 Y HN 0.817 nan 8.280 nan 0.000 0.624 127 G N -1.221 107.733 108.800 0.256 0.000 3.211 127 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.202 127 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.202 127 G C 0.038 175.020 174.900 0.136 0.000 1.035 127 G CA -0.321 44.895 45.100 0.194 0.000 0.846 127 G HN 0.346 nan 8.290 nan 0.000 0.464 128 C N 2.730 122.118 119.300 0.147 0.000 2.597 128 C HA 0.516 4.976 4.460 -0.000 0.000 0.412 128 C C 1.849 176.878 174.990 0.065 0.000 1.348 128 C CA 1.159 60.235 59.018 0.098 0.000 1.769 128 C CB -1.039 26.763 27.740 0.103 0.000 2.641 128 C HN 1.516 nan 8.230 nan 0.000 0.612 129 S N 0.000 115.729 115.700 0.048 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 0.035 0.000 1.107 129 S CB 0.000 63.217 63.200 0.028 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517