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_W 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 0.000 177.617 177.584 0.055 0.000 1.274 9 A CA 0.000 52.072 52.037 0.059 0.000 0.836 9 A CB 0.000 19.041 19.000 0.068 0.000 0.831 10 N N 1.641 120.368 118.700 0.044 0.000 2.084 10 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 10 N C 1.764 177.283 175.510 0.015 0.000 1.030 10 N CA 1.888 54.953 53.050 0.024 0.000 0.849 10 N CB -0.491 38.008 38.487 0.020 0.000 1.012 10 N HN 0.483 nan 8.380 nan 0.000 0.423 11 S N 0.241 115.960 115.700 0.031 0.000 2.392 11 S HA -0.135 4.335 4.470 -0.000 0.000 0.232 11 S C 1.998 176.627 174.600 0.047 0.000 1.041 11 S CA 1.588 59.814 58.200 0.043 0.000 1.026 11 S CB -0.513 62.715 63.200 0.047 0.000 0.845 11 S HN 0.452 nan 8.310 nan 0.000 0.465 12 T N 1.829 116.406 114.554 0.038 0.000 2.770 12 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 12 T C 1.995 176.707 174.700 0.020 0.000 1.039 12 T CA 1.224 63.349 62.100 0.041 0.000 1.142 12 T CB -0.361 68.529 68.868 0.038 0.000 0.868 12 T HN 0.220 nan 8.240 nan 0.000 0.435 13 V N 1.941 121.819 119.914 -0.060 0.000 2.223 13 V HA -0.123 3.997 4.120 -0.000 0.000 0.244 13 V C 2.547 178.594 176.094 -0.078 0.000 1.045 13 V CA 1.565 63.741 62.300 -0.208 0.000 1.000 13 V CB -0.937 30.695 31.823 -0.319 0.000 0.635 13 V HN 0.408 nan 8.190 nan 0.000 0.445 14 L N 0.639 121.813 121.223 -0.082 0.000 2.051 14 L HA -0.248 4.092 4.340 -0.000 0.000 0.214 14 L C 2.761 179.622 176.870 -0.014 0.000 1.076 14 L CA 2.047 56.833 54.840 -0.090 0.000 0.758 14 L CB -0.883 41.133 42.059 -0.072 0.000 0.890 14 L HN 0.488 nan 8.230 nan 0.000 0.433 15 S N 0.021 115.769 115.700 0.080 0.000 2.356 15 S HA -0.247 4.223 4.470 -0.000 0.000 0.223 15 S C 2.039 176.811 174.600 0.286 0.000 1.032 15 S CA 1.303 59.627 58.200 0.207 0.000 1.005 15 S CB -0.460 62.863 63.200 0.204 0.000 0.867 15 S HN 0.410 nan 8.310 nan 0.000 0.449 16 F N 2.087 122.072 119.950 0.058 0.000 2.095 16 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 16 F C 2.391 178.223 175.800 0.054 0.000 1.104 16 F CA 1.385 59.419 58.000 0.056 0.000 1.232 16 F CB -1.108 37.881 39.000 -0.019 0.000 0.987 16 F HN 0.363 nan 8.300 nan 0.000 0.475 17 C N 0.485 119.662 119.300 -0.205 0.000 2.450 17 C HA 0.105 4.565 4.460 -0.000 0.000 0.279 17 C C 3.147 177.974 174.990 -0.271 0.000 1.335 17 C CA 0.706 59.521 59.018 -0.338 0.000 1.749 17 C CB -1.819 25.780 27.740 -0.234 0.000 1.963 17 C HN 0.635 nan 8.230 nan 0.000 0.501 18 A N 0.529 123.214 122.820 -0.226 0.000 1.883 18 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 18 A C 1.580 178.849 177.584 -0.525 0.000 1.186 18 A CA 1.675 53.474 52.037 -0.396 0.000 0.624 18 A CB -0.740 17.961 19.000 -0.499 0.000 0.822 18 A HN 0.591 nan 8.150 nan 0.000 0.444 19 F N -0.194 119.694 119.950 -0.103 0.000 2.727 19 F HA 0.466 4.993 4.527 -0.000 0.000 0.302 19 F C 1.314 177.044 175.800 -0.118 0.000 1.097 19 F CA -0.117 57.833 58.000 -0.082 0.000 1.330 19 F CB -0.141 38.836 39.000 -0.039 0.000 1.084 19 F HN 0.192 nan 8.300 nan 0.000 0.578 20 A N 0.518 123.279 122.820 -0.099 0.000 2.388 20 A HA 0.379 4.699 4.320 -0.000 0.000 0.257 20 A C 1.551 179.083 177.584 -0.087 0.000 1.095 20 A CA -0.020 51.926 52.037 -0.153 0.000 0.791 20 A CB 0.435 19.228 19.000 -0.345 0.000 1.029 20 A HN 0.269 nan 8.150 nan 0.000 0.489 21 V N -0.930 118.955 119.914 -0.047 0.000 2.720 21 V HA -0.030 4.090 4.120 -0.000 0.000 0.256 21 V C 0.507 176.584 176.094 -0.028 0.000 1.082 21 V CA 2.118 64.403 62.300 -0.026 0.000 1.101 21 V CB -0.477 31.341 31.823 -0.009 0.000 0.693 21 V HN 0.755 nan 8.190 nan 0.000 0.479 22 D N -0.095 120.278 120.400 -0.044 0.000 2.400 22 D HA 0.339 4.979 4.640 -0.000 0.000 0.272 22 D C -1.993 174.272 176.300 -0.059 0.000 1.220 22 D CA -1.875 52.111 54.000 -0.024 0.000 0.897 22 D CB 1.891 42.688 40.800 -0.005 0.000 1.134 22 D HN 0.088 nan 8.370 nan 0.000 0.507 23 P HA -0.234 nan 4.420 nan 0.000 0.214 23 P C 1.263 178.491 177.300 -0.120 0.000 1.172 23 P CA 2.155 65.159 63.100 -0.158 0.000 0.925 23 P CB 0.291 31.868 31.700 -0.204 0.000 0.793 24 A N -0.551 122.217 122.820 -0.085 0.000 1.917 24 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 24 A C 2.281 179.897 177.584 0.054 0.000 1.182 24 A CA 2.286 54.317 52.037 -0.010 0.000 0.633 24 A CB -1.321 17.703 19.000 0.039 0.000 0.819 24 A HN 0.183 nan 8.150 nan 0.000 0.448 25 K N -0.626 119.791 120.400 0.028 0.000 2.155 25 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 25 K C 2.129 178.759 176.600 0.050 0.000 1.052 25 K CA 0.961 57.269 56.287 0.036 0.000 0.948 25 K CB -0.270 32.243 32.500 0.022 0.000 0.728 25 K HN 0.393 nan 8.250 nan 0.000 0.448 26 A N 0.395 123.211 122.820 -0.006 0.000 1.898 26 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 26 A C 2.006 179.722 177.584 0.220 0.000 1.181 26 A CA 1.205 53.221 52.037 -0.035 0.000 0.620 26 A CB -0.833 17.894 19.000 -0.455 0.000 0.819 26 A HN 0.513 nan 8.150 nan 0.000 0.442 27 Y N 0.634 120.951 120.300 0.028 0.000 2.224 27 Y HA -0.162 4.388 4.550 -0.000 0.000 0.289 27 Y C 2.322 178.337 175.900 0.191 0.000 1.146 27 Y CA 2.013 60.182 58.100 0.115 0.000 1.182 27 Y CB -0.305 38.150 38.460 -0.009 0.000 0.983 27 Y HN 0.354 nan 8.280 nan 0.000 0.524 28 K N -0.017 120.421 120.400 0.063 0.000 1.984 28 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 28 K C 1.609 178.204 176.600 -0.007 0.000 1.046 28 K CA 2.066 58.329 56.287 -0.040 0.000 0.934 28 K CB -0.307 32.196 32.500 0.005 0.000 0.717 28 K HN 0.189 nan 8.250 nan 0.000 0.438 29 D N -0.576 119.871 120.400 0.079 0.000 2.221 29 D HA -0.178 4.462 4.640 -0.000 0.000 0.204 29 D C 1.467 177.838 176.300 0.118 0.000 0.982 29 D CA 0.900 54.957 54.000 0.096 0.000 0.857 29 D CB -0.107 40.785 40.800 0.152 0.000 0.934 29 D HN 0.326 nan 8.370 nan 0.000 0.475 30 Y N 0.973 121.305 120.300 0.055 0.000 2.130 30 Y HA -0.084 4.466 4.550 -0.000 0.000 0.287 30 Y C 1.898 177.746 175.900 -0.088 0.000 1.124 30 Y CA 1.320 59.441 58.100 0.034 0.000 1.118 30 Y CB -0.474 38.081 38.460 0.157 0.000 0.994 30 Y HN -0.094 nan 8.280 nan 0.000 0.497 31 L N 0.326 121.367 121.223 -0.303 0.000 2.079 31 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 31 L C 2.651 179.351 176.870 -0.283 0.000 1.081 31 L CA 1.193 55.789 54.840 -0.407 0.000 0.752 31 L CB -1.075 40.762 42.059 -0.369 0.000 0.896 31 L HN 0.381 nan 8.230 nan 0.000 0.433 32 A N -1.163 121.546 122.820 -0.185 0.000 2.225 32 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 32 A C 2.061 179.567 177.584 -0.131 0.000 1.164 32 A CA 1.382 53.344 52.037 -0.124 0.000 0.710 32 A CB -0.304 18.653 19.000 -0.071 0.000 0.780 32 A HN 0.361 nan 8.150 nan 0.000 0.473 33 S N -1.277 114.307 115.700 -0.193 0.000 2.575 33 S HA 0.411 4.881 4.470 -0.000 0.000 0.237 33 S C 1.136 175.601 174.600 -0.225 0.000 0.975 33 S CA 0.397 58.489 58.200 -0.180 0.000 0.960 33 S CB 0.146 63.245 63.200 -0.168 0.000 0.822 33 S HN 1.505 nan 8.310 nan 0.000 0.472 34 G N 1.574 110.230 108.800 -0.240 0.000 2.176 34 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.252 34 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.252 34 G C 0.327 175.048 174.900 -0.299 0.000 1.024 34 G CA -0.180 44.791 45.100 -0.214 0.000 0.755 34 G HN 0.781 nan 8.290 nan 0.000 0.507 35 G N -1.089 107.369 108.800 -0.570 0.000 2.539 35 G HA2 0.524 4.484 3.960 -0.000 0.000 0.258 35 G HA3 0.524 4.484 3.960 -0.000 0.000 0.258 35 G C 0.075 174.767 174.900 -0.346 0.000 1.202 35 G CA 0.284 44.899 45.100 -0.807 0.000 0.851 35 G HN 0.651 nan 8.290 nan 0.000 0.556 36 Q N 0.940 120.734 119.800 -0.011 0.000 2.261 36 Q HA 0.314 4.654 4.340 -0.000 0.000 0.252 36 Q C -2.198 173.963 176.000 0.268 0.000 0.915 36 Q CA -1.483 54.382 55.803 0.104 0.000 0.915 36 Q CB 1.098 29.899 28.738 0.106 0.000 1.204 36 Q HN 0.211 nan 8.270 nan 0.000 0.421 37 P HA -0.063 nan 4.420 nan 0.000 0.269 37 P C -0.684 176.766 177.300 0.251 0.000 1.211 37 P CA 0.346 63.612 63.100 0.277 0.000 0.781 37 P CB 0.452 32.247 31.700 0.158 0.000 0.877 38 I N 0.663 121.381 120.570 0.247 0.000 2.696 38 I HA 0.126 4.296 4.170 -0.000 0.000 0.284 38 I C 1.428 177.574 176.117 0.049 0.000 1.129 38 I CA 0.532 61.881 61.300 0.080 0.000 1.410 38 I CB 0.507 38.458 38.000 -0.083 0.000 1.399 38 I HN 0.483 nan 8.210 nan 0.000 0.579 39 T N 0.197 114.773 114.554 0.036 0.000 2.598 39 T HA 0.354 4.704 4.350 -0.000 0.000 0.254 39 T C 0.396 175.119 174.700 0.039 0.000 0.889 39 T CA -0.679 61.447 62.100 0.043 0.000 1.091 39 T CB 0.921 69.825 68.868 0.059 0.000 1.437 39 T HN 0.589 nan 8.240 nan 0.000 0.542 40 N N -0.783 117.955 118.700 0.063 0.000 2.714 40 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 40 N C -0.585 174.976 175.510 0.085 0.000 1.117 40 N CA 0.630 53.721 53.050 0.068 0.000 0.719 40 N CB -2.309 36.207 38.487 0.048 0.000 1.081 40 N HN 0.723 nan 8.380 nan 0.000 0.557 41 C N 1.540 120.911 119.300 0.118 0.000 2.442 41 C HA 0.367 4.827 4.460 -0.000 0.000 0.362 41 C C 1.766 176.936 174.990 0.300 0.000 1.242 41 C CA -1.323 57.800 59.018 0.174 0.000 1.741 41 C CB -0.647 27.150 27.740 0.094 0.000 2.378 41 C HN 0.268 nan 8.230 nan 0.000 0.549 42 V N 3.170 123.205 119.914 0.202 0.000 2.814 42 V HA 0.176 4.296 4.120 -0.000 0.000 0.307 42 V C 0.057 176.231 176.094 0.134 0.000 1.089 42 V CA 0.338 62.725 62.300 0.146 0.000 1.212 42 V CB 0.251 32.135 31.823 0.101 0.000 0.912 42 V HN 0.838 nan 8.190 nan 0.000 0.497 43 K N 4.567 124.954 120.400 -0.022 0.000 2.203 43 K HA 0.625 4.945 4.320 -0.000 0.000 0.251 43 K C -0.616 175.899 176.600 -0.141 0.000 0.944 43 K CA -1.039 55.099 56.287 -0.248 0.000 0.829 43 K CB 1.617 33.922 32.500 -0.324 0.000 1.125 43 K HN 0.698 nan 8.250 nan 0.000 0.430 44 M N 2.472 121.966 119.600 -0.177 0.000 2.409 44 M HA 0.260 4.740 4.480 -0.000 0.000 0.329 44 M C -0.218 175.993 176.300 -0.148 0.000 1.180 44 M CA -1.056 54.172 55.300 -0.120 0.000 1.053 44 M CB 0.623 33.146 32.600 -0.128 0.000 1.586 44 M HN 0.393 nan 8.290 nan 0.000 0.461 45 L N 4.048 125.201 121.223 -0.116 0.000 2.422 45 L HA 0.264 4.604 4.340 -0.000 0.000 0.256 45 L C -0.042 176.748 176.870 -0.135 0.000 1.202 45 L CA -0.176 54.607 54.840 -0.095 0.000 1.119 45 L CB -0.621 41.401 42.059 -0.061 0.000 1.383 45 L HN 0.895 nan 8.230 nan 0.000 0.411 46 C N 0.107 119.281 119.300 -0.210 0.000 2.470 46 C HA 0.646 5.106 4.460 -0.000 0.000 0.350 46 C C 1.884 176.734 174.990 -0.232 0.000 1.341 46 C CA 0.167 59.012 59.018 -0.289 0.000 2.440 46 C CB 0.457 27.930 27.740 -0.445 0.000 2.295 46 C HN 0.798 nan 8.230 nan 0.000 0.645 47 T N -3.624 110.813 114.554 -0.195 0.000 3.040 47 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 47 T C 0.664 175.388 174.700 0.040 0.000 1.058 47 T CA 0.621 62.693 62.100 -0.046 0.000 0.988 47 T CB -0.676 68.169 68.868 -0.039 0.000 0.993 47 T HN 0.913 nan 8.240 nan 0.000 0.519 48 H N 1.505 120.554 119.070 -0.035 0.000 2.820 48 H HA -0.138 4.418 4.556 -0.000 0.000 0.295 48 H C 0.417 175.738 175.328 -0.012 0.000 1.187 48 H CA 1.361 57.396 56.048 -0.021 0.000 1.144 48 H CB -2.326 27.424 29.762 -0.019 0.000 1.354 48 H HN 0.748 nan 8.280 nan 0.000 0.395 49 T N -2.576 111.994 114.554 0.028 0.000 3.442 49 T HA 0.494 4.844 4.350 -0.000 0.000 0.295 49 T C 0.901 175.599 174.700 -0.003 0.000 1.007 49 T CA 0.108 62.221 62.100 0.021 0.000 0.962 49 T CB 0.817 69.694 68.868 0.015 0.000 1.187 49 T HN 0.509 nan 8.240 nan 0.000 0.490 50 G N 0.704 109.495 108.800 -0.014 0.000 2.521 50 G HA2 0.456 4.416 3.960 -0.000 0.000 0.323 50 G HA3 0.456 4.416 3.960 -0.000 0.000 0.323 50 G C 0.907 175.808 174.900 0.000 0.000 1.211 50 G CA -0.224 44.864 45.100 -0.021 0.000 0.979 50 G HN 0.322 nan 8.290 nan 0.000 0.490 51 T N -2.428 112.124 114.554 -0.002 0.000 3.320 51 T HA 0.164 4.514 4.350 -0.000 0.000 0.262 51 T C 1.836 176.548 174.700 0.019 0.000 1.187 51 T CA 0.867 62.971 62.100 0.007 0.000 1.038 51 T CB -0.773 68.094 68.868 -0.002 0.000 0.939 51 T HN 1.964 nan 8.240 nan 0.000 0.550 52 G N 1.365 110.182 108.800 0.029 0.000 2.449 52 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.304 52 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.304 52 G C -0.121 174.809 174.900 0.050 0.000 0.962 52 G CA 0.335 45.470 45.100 0.058 0.000 0.943 52 G HN 0.716 nan 8.290 nan 0.000 0.514 53 Q N -1.043 118.761 119.800 0.006 0.000 2.259 53 Q HA 0.605 4.945 4.340 -0.000 0.000 0.246 53 Q C 1.713 177.645 176.000 -0.114 0.000 0.920 53 Q CA -0.146 55.623 55.803 -0.056 0.000 0.895 53 Q CB 1.219 29.922 28.738 -0.059 0.000 1.220 53 Q HN 0.341 nan 8.270 nan 0.000 0.439 54 A N 3.404 126.007 122.820 -0.361 0.000 1.849 54 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 54 A C 0.858 178.299 177.584 -0.238 0.000 1.202 54 A CA 1.337 52.960 52.037 -0.690 0.000 0.629 54 A CB -0.148 17.827 19.000 -1.709 0.000 0.834 54 A HN 0.690 nan 8.150 nan 0.000 0.447 55 I N -0.207 120.233 120.570 -0.216 0.000 2.466 55 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 55 I C -0.269 175.833 176.117 -0.025 0.000 1.026 55 I CA -0.292 60.974 61.300 -0.056 0.000 1.078 55 I CB 2.330 40.287 38.000 -0.071 0.000 1.249 55 I HN 0.376 nan 8.210 nan 0.000 0.429 56 T N 1.015 115.600 114.554 0.052 0.000 2.841 56 T HA 0.340 4.690 4.350 -0.000 0.000 0.296 56 T C 0.621 175.405 174.700 0.140 0.000 1.166 56 T CA -0.596 61.544 62.100 0.067 0.000 1.007 56 T CB 1.804 70.708 68.868 0.060 0.000 1.253 56 T HN 0.359 nan 8.240 nan 0.000 0.511 57 V N -1.436 118.548 119.914 0.117 0.000 3.461 57 V HA 0.342 4.462 4.120 -0.000 0.000 0.267 57 V C 0.714 176.988 176.094 0.301 0.000 1.186 57 V CA 1.113 63.507 62.300 0.156 0.000 1.154 57 V CB -1.587 30.280 31.823 0.073 0.000 0.802 57 V HN 1.339 nan 8.190 nan 0.000 0.474 58 T N -3.834 110.849 114.554 0.215 0.000 2.889 58 T HA 0.559 4.909 4.350 -0.000 0.000 0.315 58 T C -3.409 171.149 174.700 -0.237 0.000 1.291 58 T CA -1.794 60.263 62.100 -0.071 0.000 1.028 58 T CB 1.682 70.498 68.868 -0.086 0.000 1.235 58 T HN 0.019 nan 8.240 nan 0.000 0.491 59 P HA 0.138 nan 4.420 nan 0.000 0.261 59 P C 0.084 177.275 177.300 -0.180 0.000 1.165 59 P CA 0.471 63.347 63.100 -0.373 0.000 0.759 59 P CB 0.239 31.683 31.700 -0.426 0.000 0.772 60 E N 1.011 121.149 120.200 -0.103 0.000 2.862 60 E HA 0.186 4.536 4.350 -0.000 0.000 0.204 60 E C 0.387 176.959 176.600 -0.047 0.000 0.966 60 E CA -0.275 56.087 56.400 -0.063 0.000 1.257 60 E CB 0.592 30.278 29.700 -0.023 0.000 1.053 60 E HN 0.436 nan 8.360 nan 0.000 0.487 61 A N 2.050 124.819 122.820 -0.086 0.000 2.455 61 A HA 0.311 4.631 4.320 -0.000 0.000 0.244 61 A C 0.593 178.159 177.584 -0.030 0.000 1.099 61 A CA 0.090 52.094 52.037 -0.056 0.000 0.786 61 A CB 0.121 19.035 19.000 -0.144 0.000 1.051 61 A HN 0.302 nan 8.150 nan 0.000 0.508 62 N N -1.723 117.022 118.700 0.074 0.000 3.038 62 N HA 0.345 5.085 4.740 -0.000 0.000 0.307 62 N C 0.382 176.027 175.510 0.226 0.000 1.441 62 N CA -0.797 52.326 53.050 0.121 0.000 0.772 62 N CB 0.156 38.696 38.487 0.089 0.000 1.651 62 N HN 0.293 nan 8.380 nan 0.000 0.593 63 M N -0.206 119.486 119.600 0.153 0.000 2.331 63 M HA -0.118 4.362 4.480 -0.000 0.000 0.260 63 M C -0.226 176.111 176.300 0.061 0.000 1.072 63 M CA 1.454 56.799 55.300 0.075 0.000 1.065 63 M CB -1.060 31.559 32.600 0.032 0.000 1.392 63 M HN 0.575 nan 8.290 nan 0.000 0.427 64 D N -0.414 120.046 120.400 0.100 0.000 2.369 64 D HA 0.124 4.764 4.640 -0.000 0.000 0.211 64 D C 0.425 176.785 176.300 0.101 0.000 1.077 64 D CA 0.261 54.314 54.000 0.088 0.000 0.842 64 D CB 0.558 41.417 40.800 0.097 0.000 0.947 64 D HN 0.457 nan 8.370 nan 0.000 0.509 65 Q N -0.042 119.845 119.800 0.145 0.000 2.496 65 Q HA 0.478 4.818 4.340 -0.000 0.000 0.286 65 Q C -0.542 175.556 176.000 0.164 0.000 1.103 65 Q CA -0.883 54.995 55.803 0.124 0.000 0.813 65 Q CB 2.186 30.994 28.738 0.118 0.000 1.444 65 Q HN -0.222 nan 8.270 nan 0.000 0.443 66 E N 0.415 120.682 120.200 0.112 0.000 2.256 66 E HA 0.480 4.830 4.350 -0.000 0.000 0.267 66 E C -1.236 175.351 176.600 -0.021 0.000 0.892 66 E CA -0.549 55.866 56.400 0.024 0.000 0.775 66 E CB 2.329 32.016 29.700 -0.021 0.000 1.207 66 E HN 0.424 nan 8.360 nan 0.000 0.420 67 S N 1.935 117.524 115.700 -0.185 0.000 2.437 67 S HA 0.581 5.051 4.470 -0.000 0.000 0.305 67 S C -0.686 173.813 174.600 -0.168 0.000 1.109 67 S CA -0.538 57.624 58.200 -0.064 0.000 1.099 67 S CB 0.163 63.304 63.200 -0.098 0.000 1.004 67 S HN 0.232 nan 8.310 nan 0.000 0.475 68 F N 0.883 120.895 119.950 0.103 0.000 2.541 68 F HA 0.611 5.138 4.527 0.000 0.000 0.331 68 F C 1.132 177.021 175.800 0.148 0.000 1.057 68 F CA -0.913 57.149 58.000 0.103 0.000 0.975 68 F CB 0.856 39.896 39.000 0.066 0.000 1.246 68 F HN 0.599 nan 8.300 nan 0.000 0.484 69 G N 0.525 109.504 108.800 0.297 0.000 2.361 69 G HA2 0.366 4.326 3.960 -0.000 0.000 0.260 69 G HA3 0.366 4.326 3.960 -0.000 0.000 0.260 69 G C 0.913 175.856 174.900 0.071 0.000 1.261 69 G CA -0.026 45.158 45.100 0.140 0.000 0.897 69 G HN 0.954 nan 8.290 nan 0.000 0.499 70 G N 2.682 111.443 108.800 -0.065 0.000 2.631 70 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 70 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 70 G C 2.100 176.994 174.900 -0.009 0.000 1.214 70 G CA 1.896 46.974 45.100 -0.035 0.000 0.785 70 G HN 1.093 nan 8.290 nan 0.000 0.596 71 A N 0.470 123.267 122.820 -0.039 0.000 1.903 71 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 71 A C 2.680 180.261 177.584 -0.004 0.000 1.191 71 A CA 2.672 54.699 52.037 -0.016 0.000 0.638 71 A CB -0.968 18.018 19.000 -0.024 0.000 0.823 71 A HN 0.425 nan 8.150 nan 0.000 0.451 72 S N -1.124 114.587 115.700 0.018 0.000 2.409 72 S HA -0.302 4.168 4.470 -0.000 0.000 0.237 72 S C 1.825 176.418 174.600 -0.013 0.000 1.060 72 S CA 1.746 59.964 58.200 0.031 0.000 1.052 72 S CB -0.796 62.471 63.200 0.112 0.000 0.871 72 S HN 0.780 nan 8.310 nan 0.000 0.465 73 C N -0.153 119.137 119.300 -0.015 0.000 2.513 73 C HA 0.269 4.729 4.460 -0.000 0.000 0.292 73 C C 1.871 176.827 174.990 -0.057 0.000 1.359 73 C CA -1.398 57.586 59.018 -0.057 0.000 1.778 73 C CB -1.151 26.566 27.740 -0.039 0.000 2.180 73 C HN 0.713 nan 8.230 nan 0.000 0.509 74 c N 3.873 122.467 118.600 -0.010 0.000 2.292 74 c HA 0.023 4.593 4.570 -0.000 0.000 0.414 74 c C 2.044 176.103 174.090 -0.052 0.000 1.467 74 c CA -0.024 56.318 56.329 0.022 0.000 1.409 74 c CB -2.041 40.504 42.510 0.058 0.000 2.539 74 c HN 0.632 nan 8.230 nan 0.000 0.626 75 L N 6.323 127.443 121.223 -0.171 0.000 2.043 75 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 75 L C 1.857 178.518 176.870 -0.349 0.000 1.075 75 L CA 2.248 56.870 54.840 -0.364 0.000 0.752 75 L CB -0.744 40.976 42.059 -0.565 0.000 0.891 75 L HN 0.832 nan 8.230 nan 0.000 0.432 76 Y N -1.716 118.555 120.300 -0.049 0.000 2.163 76 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 76 Y C 2.740 178.631 175.900 -0.015 0.000 1.136 76 Y CA 1.455 59.553 58.100 -0.004 0.000 1.147 76 Y CB -1.319 37.274 38.460 0.223 0.000 0.987 76 Y HN 0.245 nan 8.280 nan 0.000 0.509 77 c N 0.171 118.886 118.600 0.191 0.000 2.413 77 c HA -0.166 4.404 4.570 -0.000 0.000 0.277 77 c C 2.664 176.656 174.090 -0.163 0.000 1.265 77 c CA 0.891 57.267 56.329 0.079 0.000 1.752 77 c CB -0.818 41.743 42.510 0.084 0.000 1.998 77 c HN 0.467 nan 8.230 nan 0.000 0.489 78 R N -0.375 120.012 120.500 -0.188 0.000 2.148 78 R HA -0.019 4.321 4.340 -0.000 0.000 0.223 78 R C 1.834 177.928 176.300 -0.342 0.000 1.088 78 R CA 0.971 56.908 56.100 -0.272 0.000 0.985 78 R CB -0.984 29.195 30.300 -0.202 0.000 0.880 78 R HN 0.514 nan 8.270 nan 0.000 0.451 79 C N -0.500 118.637 119.300 -0.272 0.000 2.594 79 C HA 0.119 4.579 4.460 -0.000 0.000 0.265 79 C C 0.401 175.332 174.990 -0.099 0.000 1.351 79 C CA -0.243 58.658 59.018 -0.194 0.000 1.744 79 C CB -1.023 26.588 27.740 -0.215 0.000 1.890 79 C HN 0.570 nan 8.230 nan 0.000 0.551 80 H N 0.001 119.042 119.070 -0.048 0.000 2.903 80 H HA -0.147 4.409 4.556 -0.000 0.000 0.285 80 H C 0.005 175.269 175.328 -0.108 0.000 1.231 80 H CA 1.443 57.465 56.048 -0.044 0.000 1.135 80 H CB -2.045 27.692 29.762 -0.042 0.000 1.328 80 H HN 0.629 nan 8.280 nan 0.000 0.388 81 I N -2.992 117.533 120.570 -0.075 0.000 3.067 81 I HA 0.539 4.709 4.170 -0.000 0.000 0.312 81 I C 0.599 176.500 176.117 -0.360 0.000 1.073 81 I CA -1.116 60.083 61.300 -0.169 0.000 1.016 81 I CB 1.775 39.681 38.000 -0.157 0.000 1.227 81 I HN -0.298 nan 8.210 nan 0.000 0.456 82 D N 0.511 120.641 120.400 -0.450 0.000 2.356 82 D HA 0.300 4.940 4.640 -0.000 0.000 0.258 82 D C -0.683 174.994 176.300 -1.038 0.000 1.279 82 D CA 0.387 53.889 54.000 -0.831 0.000 1.016 82 D CB 0.337 40.859 40.800 -0.463 0.000 1.107 82 D HN 0.659 nan 8.370 nan 0.000 0.544 83 H N -2.027 116.834 119.070 -0.349 0.000 2.985 83 H HA 0.401 4.958 4.556 0.000 0.000 0.360 83 H C -1.764 173.298 175.328 -0.443 0.000 1.221 83 H CA -1.132 54.560 56.048 -0.594 0.000 1.121 83 H CB 0.588 29.971 29.762 -0.631 0.000 1.854 83 H HN 0.127 nan 8.280 nan 0.000 0.551 84 P HA 0.247 nan 4.420 nan 0.000 0.250 84 P C -0.554 176.657 177.300 -0.147 0.000 1.202 84 P CA -0.083 62.892 63.100 -0.209 0.000 0.722 84 P CB 0.438 32.029 31.700 -0.182 0.000 1.432 90 c N 1.375 119.723 118.600 -0.419 0.000 2.648 90 c HA 0.221 4.791 4.570 -0.000 0.000 0.415 90 c C 1.427 175.472 174.090 -0.076 0.000 1.366 90 c CA -0.351 55.832 56.329 -0.243 0.000 1.756 90 c CB -0.322 42.095 42.510 -0.155 0.000 2.549 90 c HN 0.840 nan 8.230 nan 0.000 0.597 91 D N 2.642 123.010 120.400 -0.054 0.000 2.417 91 D HA -0.187 4.453 4.640 -0.000 0.000 0.225 91 D C 1.364 177.647 176.300 -0.029 0.000 0.983 91 D CA 0.881 54.862 54.000 -0.032 0.000 0.949 91 D CB -0.197 40.589 40.800 -0.025 0.000 0.879 91 D HN 0.832 nan 8.370 nan 0.000 0.520 92 L N -0.619 120.593 121.223 -0.019 0.000 2.249 92 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 92 L C 1.517 178.351 176.870 -0.061 0.000 1.090 92 L CA -0.064 54.767 54.840 -0.014 0.000 0.802 92 L CB -0.283 41.794 42.059 0.029 0.000 0.947 92 L HN -0.125 nan 8.230 nan 0.000 0.453 93 K N 0.797 121.162 120.400 -0.058 0.000 2.436 93 K HA 0.139 4.459 4.320 -0.000 0.000 0.282 93 K C 1.021 177.534 176.600 -0.145 0.000 1.044 93 K CA 0.944 57.175 56.287 -0.092 0.000 1.028 93 K CB 0.282 32.739 32.500 -0.070 0.000 0.919 93 K HN 0.247 nan 8.250 nan 0.000 0.474 94 G N 2.926 111.611 108.800 -0.193 0.000 2.199 94 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 94 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 94 G C -0.036 174.680 174.900 -0.306 0.000 0.982 94 G CA 0.243 45.210 45.100 -0.221 0.000 0.632 94 G HN 0.546 nan 8.290 nan 0.000 0.529 95 K N -0.822 119.389 120.400 -0.315 0.000 2.393 95 K HA 0.728 5.047 4.320 -0.000 0.000 0.241 95 K C -0.874 175.393 176.600 -0.554 0.000 1.055 95 K CA -0.698 55.401 56.287 -0.312 0.000 0.951 95 K CB 0.839 33.273 32.500 -0.110 0.000 1.285 95 K HN 0.159 nan 8.250 nan 0.000 0.500 96 Y N -0.327 119.990 120.300 0.028 0.000 2.338 96 Y HA 0.271 4.821 4.550 0.000 0.000 0.333 96 Y C -0.280 175.671 175.900 0.085 0.000 0.968 96 Y CA -1.010 57.121 58.100 0.051 0.000 1.123 96 Y CB 1.853 40.325 38.460 0.021 0.000 1.165 96 Y HN -0.005 nan 8.280 nan 0.000 0.452 97 V N 3.892 123.968 119.914 0.270 0.000 2.383 97 V HA 0.289 4.409 4.120 -0.000 0.000 0.275 97 V C -0.468 175.834 176.094 0.346 0.000 1.036 97 V CA -0.841 61.639 62.300 0.301 0.000 0.889 97 V CB 1.149 33.158 31.823 0.310 0.000 0.985 97 V HN 0.634 nan 8.190 nan 0.000 0.459 98 Q N 4.396 124.392 119.800 0.326 0.000 2.296 98 Q HA 0.617 4.957 4.340 -0.000 0.000 0.257 98 Q C -0.740 175.462 176.000 0.337 0.000 0.942 98 Q CA 0.255 56.225 55.803 0.280 0.000 0.939 98 Q CB 1.475 30.332 28.738 0.198 0.000 1.198 98 Q HN 0.662 nan 8.270 nan 0.000 0.429 99 I N 4.305 124.978 120.570 0.171 0.000 2.509 99 I HA 0.381 4.551 4.170 -0.000 0.000 0.293 99 I C -2.251 173.736 176.117 -0.216 0.000 1.020 99 I CA -2.800 58.384 61.300 -0.194 0.000 1.088 99 I CB 2.323 40.137 38.000 -0.310 0.000 1.267 99 I HN 0.352 nan 8.210 nan 0.000 0.430 100 P HA -0.005 nan 4.420 nan 0.000 0.258 100 P C 0.708 177.923 177.300 -0.141 0.000 1.187 100 P CA 0.395 63.363 63.100 -0.220 0.000 0.767 100 P CB 0.424 31.936 31.700 -0.314 0.000 0.770 101 T N 1.954 116.498 114.554 -0.017 0.000 2.653 101 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 101 T C 1.703 176.402 174.700 -0.002 0.000 1.037 101 T CA 2.577 64.684 62.100 0.013 0.000 1.159 101 T CB -1.120 67.763 68.868 0.025 0.000 0.859 101 T HN 0.585 nan 8.240 nan 0.000 0.449 102 T N -1.513 113.043 114.554 0.003 0.000 3.077 102 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 102 T C 1.734 176.431 174.700 -0.005 0.000 1.146 102 T CA 0.968 63.078 62.100 0.017 0.000 1.091 102 T CB -0.717 68.184 68.868 0.056 0.000 0.892 102 T HN 0.503 nan 8.240 nan 0.000 0.533 103 C N 0.440 119.688 119.300 -0.086 0.000 3.559 103 C HA 0.698 5.158 4.460 -0.000 0.000 0.314 103 C C 2.672 177.565 174.990 -0.163 0.000 1.419 103 C CA -0.567 58.369 59.018 -0.136 0.000 1.775 103 C CB -0.682 26.874 27.740 -0.307 0.000 2.430 103 C HN 0.675 nan 8.230 nan 0.000 0.686 104 A N 2.548 125.310 122.820 -0.097 0.000 2.309 104 A HA -0.190 4.130 4.320 -0.000 0.000 0.210 104 A C 1.589 179.196 177.584 0.039 0.000 1.216 104 A CA 1.878 53.929 52.037 0.024 0.000 0.731 104 A CB -0.758 18.370 19.000 0.215 0.000 0.762 104 A HN 0.856 nan 8.150 nan 0.000 0.497 105 N N -1.375 117.322 118.700 -0.004 0.000 2.424 105 N HA 0.024 4.764 4.740 -0.000 0.000 0.178 105 N C 0.176 175.683 175.510 -0.006 0.000 1.060 105 N CA 0.908 53.969 53.050 0.019 0.000 0.901 105 N CB 0.113 38.616 38.487 0.026 0.000 0.979 105 N HN 0.193 nan 8.380 nan 0.000 0.451 106 D N -0.763 119.612 120.400 -0.042 0.000 2.772 106 D HA 0.307 4.947 4.640 -0.000 0.000 0.326 106 D C -2.096 174.170 176.300 -0.057 0.000 1.207 106 D CA -2.162 51.835 54.000 -0.006 0.000 0.777 106 D CB 0.883 41.721 40.800 0.063 0.000 1.169 106 D HN -0.093 nan 8.370 nan 0.000 0.506 107 P HA -0.170 nan 4.420 nan 0.000 0.214 107 P C 1.693 178.918 177.300 -0.124 0.000 1.163 107 P CA 0.701 63.583 63.100 -0.363 0.000 0.889 107 P CB 0.397 31.552 31.700 -0.908 0.000 0.790 108 V N 0.251 120.092 119.914 -0.122 0.000 2.220 108 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 108 V C 2.613 178.718 176.094 0.019 0.000 1.056 108 V CA 2.717 64.962 62.300 -0.092 0.000 1.016 108 V CB -2.043 29.660 31.823 -0.199 0.000 0.639 108 V HN 0.216 nan 8.190 nan 0.000 0.446 109 G N -1.700 107.221 108.800 0.202 0.000 2.470 109 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 109 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 109 G C 1.446 176.398 174.900 0.086 0.000 1.121 109 G CA 0.856 46.154 45.100 0.329 0.000 0.766 109 G HN 0.459 nan 8.290 nan 0.000 0.553 110 F N 2.671 122.558 119.950 -0.104 0.000 2.014 110 F HA -0.156 4.371 4.527 0.000 0.000 0.295 110 F C 3.164 178.794 175.800 -0.283 0.000 1.145 110 F CA 2.597 60.447 58.000 -0.250 0.000 1.178 110 F CB -0.866 37.911 39.000 -0.371 0.000 0.972 110 F HN 0.216 nan 8.300 nan 0.000 0.476 111 T N -0.185 114.318 114.554 -0.084 0.000 2.714 111 T HA -0.306 4.044 4.350 -0.000 0.000 0.268 111 T C 2.139 176.805 174.700 -0.056 0.000 1.036 111 T CA 2.051 64.136 62.100 -0.026 0.000 1.148 111 T CB -1.236 67.757 68.868 0.208 0.000 0.856 111 T HN 0.406 nan 8.240 nan 0.000 0.462 112 L N 0.495 121.692 121.223 -0.044 0.000 1.976 112 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 112 L C 3.335 180.163 176.870 -0.071 0.000 1.071 112 L CA 1.845 56.682 54.840 -0.006 0.000 0.746 112 L CB -0.457 41.624 42.059 0.037 0.000 0.890 112 L HN 0.214 nan 8.230 nan 0.000 0.432 113 R N -0.185 120.216 120.500 -0.165 0.000 2.293 113 R HA -0.030 4.310 4.340 -0.000 0.000 0.219 113 R C 0.267 176.409 176.300 -0.262 0.000 1.091 113 R CA 0.444 56.425 56.100 -0.198 0.000 1.004 113 R CB -0.365 29.792 30.300 -0.237 0.000 0.865 113 R HN 0.531 nan 8.270 nan 0.000 0.469 114 N N -0.284 118.194 118.700 -0.370 0.000 2.381 114 N HA 0.258 4.998 4.740 -0.000 0.000 0.294 114 N C -0.931 174.671 175.510 0.153 0.000 1.216 114 N CA -0.380 52.511 53.050 -0.265 0.000 0.803 114 N CB 2.358 40.343 38.487 -0.835 0.000 1.372 114 N HN -0.228 nan 8.380 nan 0.000 0.500 115 T N 0.535 115.267 114.554 0.297 0.000 2.885 115 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 115 T C -0.124 174.807 174.700 0.386 0.000 1.019 115 T CA -0.487 61.802 62.100 0.315 0.000 1.010 115 T CB 1.852 70.818 68.868 0.163 0.000 1.022 115 T HN 0.072 nan 8.240 nan 0.000 0.466 116 V N 1.692 121.677 119.914 0.119 0.000 2.539 116 V HA 0.305 4.425 4.120 -0.000 0.000 0.292 116 V C 0.674 176.756 176.094 -0.021 0.000 1.045 116 V CA -1.008 61.228 62.300 -0.108 0.000 0.945 116 V CB 1.474 33.095 31.823 -0.338 0.000 0.993 116 V HN 1.113 nan 8.190 nan 0.000 0.464 117 C N 4.842 124.133 119.300 -0.015 0.000 2.627 117 C HA 0.208 4.668 4.460 -0.000 0.000 0.404 117 C C 2.123 177.101 174.990 -0.020 0.000 1.340 117 C CA 0.306 59.328 59.018 0.007 0.000 1.758 117 C CB -0.330 27.425 27.740 0.026 0.000 2.501 117 C HN 1.117 nan 8.230 nan 0.000 0.588 118 T N 2.816 117.365 114.554 -0.009 0.000 3.025 118 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 118 T C 1.322 176.014 174.700 -0.013 0.000 1.126 118 T CA 1.612 63.703 62.100 -0.015 0.000 1.105 118 T CB -0.201 68.664 68.868 -0.006 0.000 0.884 118 T HN 0.611 nan 8.240 nan 0.000 0.522 119 V N 1.130 121.040 119.914 -0.006 0.000 2.521 119 V HA 0.005 4.125 4.120 -0.000 0.000 0.239 119 V C 3.062 179.152 176.094 -0.007 0.000 1.053 119 V CA 0.992 63.290 62.300 -0.004 0.000 1.073 119 V CB -0.222 31.603 31.823 0.004 0.000 0.746 119 V HN 0.837 nan 8.190 nan 0.000 0.476 120 C N 0.407 119.705 119.300 -0.004 0.000 2.634 120 C HA 0.540 5.000 4.460 -0.000 0.000 0.268 120 C C 1.937 176.913 174.990 -0.024 0.000 1.322 120 C CA -0.008 59.008 59.018 -0.005 0.000 1.737 120 C CB -0.462 27.284 27.740 0.011 0.000 1.976 120 C HN 0.993 nan 8.230 nan 0.000 0.547 121 G N 0.935 109.708 108.800 -0.044 0.000 2.147 121 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 121 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 121 G C -0.258 174.560 174.900 -0.136 0.000 1.005 121 G CA 0.693 45.740 45.100 -0.089 0.000 0.713 121 G HN 0.643 nan 8.290 nan 0.000 0.515 122 M N -1.259 118.286 119.600 -0.091 0.000 2.535 122 M HA 0.495 4.975 4.480 -0.000 0.000 0.314 122 M C -0.008 176.297 176.300 0.008 0.000 1.153 122 M CA -1.015 54.239 55.300 -0.077 0.000 0.924 122 M CB 1.514 34.136 32.600 0.038 0.000 1.710 122 M HN 0.180 nan 8.290 nan 0.000 0.451 123 W N 2.153 123.550 121.300 0.162 0.000 2.435 123 W HA -0.045 4.615 4.660 -0.000 0.000 0.337 123 W C 0.440 177.094 176.519 0.225 0.000 1.300 123 W CA -0.059 57.417 57.345 0.219 0.000 1.298 123 W CB 0.036 29.691 29.460 0.324 0.000 1.217 123 W HN 0.359 nan 8.180 nan 0.000 0.565 124 K N 2.681 123.366 120.400 0.475 0.000 2.363 124 K HA 0.318 4.638 4.320 -0.000 0.000 0.289 124 K C 0.793 177.578 176.600 0.309 0.000 1.063 124 K CA 1.086 57.548 56.287 0.291 0.000 0.967 124 K CB 0.179 32.804 32.500 0.208 0.000 0.987 124 K HN 0.616 nan 8.250 nan 0.000 0.473 125 G N 3.279 112.196 108.800 0.195 0.000 2.201 125 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.212 125 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.212 125 G C -0.407 174.348 174.900 -0.243 0.000 0.994 125 G CA -0.136 44.950 45.100 -0.023 0.000 0.644 125 G HN 0.509 nan 8.290 nan 0.000 0.508 126 Y N -0.230 120.200 120.300 0.216 0.000 2.634 126 Y HA 0.514 5.064 4.550 -0.000 0.000 0.300 126 Y C 1.252 177.282 175.900 0.217 0.000 0.977 126 Y CA -0.156 58.073 58.100 0.215 0.000 1.134 126 Y CB 1.086 39.707 38.460 0.268 0.000 1.161 126 Y HN 0.925 nan 8.280 nan 0.000 0.623 127 G N -1.104 107.843 108.800 0.245 0.000 2.797 127 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.195 127 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.195 127 G C 0.191 175.171 174.900 0.133 0.000 1.026 127 G CA -0.382 44.829 45.100 0.185 0.000 0.759 127 G HN 0.434 nan 8.290 nan 0.000 0.475 128 C N 2.389 121.777 119.300 0.147 0.000 2.550 128 C HA 0.490 4.950 4.460 -0.000 0.000 0.406 128 C C 1.784 176.814 174.990 0.067 0.000 1.366 128 C CA 1.471 60.549 59.018 0.100 0.000 1.712 128 C CB -1.060 26.746 27.740 0.110 0.000 2.613 128 C HN 1.779 nan 8.230 nan 0.000 0.608 129 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 58.222 58.200 0.036 0.000 1.107 129 S CB 0.000 63.219 63.200 0.031 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517