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_X 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 0.000 177.603 177.584 0.032 0.000 1.274 9 A CA 0.000 52.061 52.037 0.040 0.000 0.836 9 A CB 0.000 19.035 19.000 0.058 0.000 0.831 10 N N 0.907 119.619 118.700 0.020 0.000 2.188 10 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 10 N C 1.698 177.193 175.510 -0.025 0.000 1.018 10 N CA 1.706 54.752 53.050 -0.008 0.000 0.858 10 N CB -0.151 38.326 38.487 -0.016 0.000 0.989 10 N HN 0.416 nan 8.380 nan 0.000 0.426 11 S N 0.207 115.907 115.700 -0.000 0.000 2.383 11 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 11 S C 1.960 176.571 174.600 0.019 0.000 1.030 11 S CA 1.327 59.533 58.200 0.011 0.000 1.002 11 S CB -0.327 62.891 63.200 0.030 0.000 0.829 11 S HN 0.427 nan 8.310 nan 0.000 0.467 12 T N 1.622 116.187 114.554 0.019 0.000 2.821 12 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 12 T C 1.905 176.610 174.700 0.008 0.000 1.046 12 T CA 1.127 63.245 62.100 0.030 0.000 1.139 12 T CB -0.238 68.649 68.868 0.032 0.000 0.871 12 T HN 0.213 nan 8.240 nan 0.000 0.454 13 V N 1.520 121.389 119.914 -0.076 0.000 2.323 13 V HA -0.053 4.067 4.120 -0.000 0.000 0.244 13 V C 2.474 178.498 176.094 -0.117 0.000 1.041 13 V CA 1.308 63.475 62.300 -0.222 0.000 1.025 13 V CB -0.700 30.877 31.823 -0.410 0.000 0.656 13 V HN 0.420 nan 8.190 nan 0.000 0.451 14 L N 0.099 121.248 121.223 -0.123 0.000 2.083 14 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 14 L C 2.729 179.538 176.870 -0.101 0.000 1.083 14 L CA 1.838 56.585 54.840 -0.155 0.000 0.752 14 L CB -0.706 41.259 42.059 -0.157 0.000 0.899 14 L HN 0.389 nan 8.230 nan 0.000 0.433 15 S N -0.231 115.477 115.700 0.013 0.000 2.368 15 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 15 S C 1.958 176.683 174.600 0.208 0.000 1.030 15 S CA 1.215 59.495 58.200 0.133 0.000 0.999 15 S CB -0.324 62.993 63.200 0.195 0.000 0.844 15 S HN 0.419 nan 8.310 nan 0.000 0.459 16 F N 1.711 121.674 119.950 0.022 0.000 2.146 16 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 16 F C 2.354 178.160 175.800 0.009 0.000 1.096 16 F CA 1.126 59.148 58.000 0.037 0.000 1.275 16 F CB -0.956 38.036 39.000 -0.014 0.000 1.008 16 F HN 0.322 nan 8.300 nan 0.000 0.480 17 C N 0.399 119.533 119.300 -0.277 0.000 2.466 17 C HA 0.093 4.553 4.460 -0.000 0.000 0.278 17 C C 3.156 177.936 174.990 -0.350 0.000 1.288 17 C CA 0.849 59.640 59.018 -0.377 0.000 1.722 17 C CB -1.713 25.861 27.740 -0.277 0.000 2.017 17 C HN 0.604 nan 8.230 nan 0.000 0.488 18 A N 0.243 122.840 122.820 -0.371 0.000 1.940 18 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 18 A C 1.614 178.845 177.584 -0.589 0.000 1.176 18 A CA 1.628 53.343 52.037 -0.537 0.000 0.631 18 A CB -0.735 17.816 19.000 -0.748 0.000 0.814 18 A HN 0.628 nan 8.150 nan 0.000 0.446 19 F N -0.304 119.570 119.950 -0.126 0.000 2.727 19 F HA 0.451 4.978 4.527 0.000 0.000 0.302 19 F C 1.407 177.131 175.800 -0.127 0.000 1.097 19 F CA -0.107 57.836 58.000 -0.096 0.000 1.330 19 F CB -0.059 38.908 39.000 -0.055 0.000 1.084 19 F HN 0.191 nan 8.300 nan 0.000 0.578 20 A N 0.586 123.339 122.820 -0.111 0.000 2.386 20 A HA 0.335 4.655 4.320 -0.000 0.000 0.248 20 A C 1.530 179.067 177.584 -0.079 0.000 1.082 20 A CA 0.082 52.027 52.037 -0.154 0.000 0.789 20 A CB 0.401 19.205 19.000 -0.326 0.000 1.025 20 A HN 0.252 nan 8.150 nan 0.000 0.490 21 V N -1.441 118.445 119.914 -0.046 0.000 2.809 21 V HA 0.050 4.170 4.120 -0.000 0.000 0.256 21 V C 0.467 176.546 176.094 -0.026 0.000 1.080 21 V CA 1.911 64.197 62.300 -0.023 0.000 1.102 21 V CB -0.519 31.300 31.823 -0.007 0.000 0.705 21 V HN 0.755 nan 8.190 nan 0.000 0.475 22 D N 0.076 120.452 120.400 -0.039 0.000 2.375 22 D HA 0.369 5.009 4.640 -0.000 0.000 0.259 22 D C -2.057 174.215 176.300 -0.047 0.000 1.235 22 D CA -2.099 51.890 54.000 -0.018 0.000 0.924 22 D CB 1.938 42.736 40.800 -0.003 0.000 1.143 22 D HN 0.057 nan 8.370 nan 0.000 0.529 23 P HA -0.146 nan 4.420 nan 0.000 0.216 23 P C 1.140 178.373 177.300 -0.112 0.000 1.153 23 P CA 1.588 64.606 63.100 -0.136 0.000 0.858 23 P CB 0.365 31.971 31.700 -0.157 0.000 0.789 24 A N -0.373 122.424 122.820 -0.039 0.000 1.898 24 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 24 A C 2.279 179.895 177.584 0.054 0.000 1.181 24 A CA 1.728 53.768 52.037 0.006 0.000 0.620 24 A CB -1.115 17.925 19.000 0.068 0.000 0.819 24 A HN 0.113 nan 8.150 nan 0.000 0.442 25 K N -0.393 120.027 120.400 0.033 0.000 2.097 25 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 25 K C 2.122 178.754 176.600 0.053 0.000 1.050 25 K CA 1.002 57.311 56.287 0.037 0.000 0.938 25 K CB -0.264 32.251 32.500 0.024 0.000 0.718 25 K HN 0.377 nan 8.250 nan 0.000 0.442 26 A N 0.355 123.183 122.820 0.014 0.000 1.933 26 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 26 A C 2.006 179.716 177.584 0.210 0.000 1.175 26 A CA 1.245 53.295 52.037 0.022 0.000 0.628 26 A CB -0.771 18.041 19.000 -0.314 0.000 0.814 26 A HN 0.528 nan 8.150 nan 0.000 0.444 27 Y N 0.718 121.027 120.300 0.016 0.000 2.163 27 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 27 Y C 2.335 178.331 175.900 0.159 0.000 1.136 27 Y CA 2.109 60.258 58.100 0.082 0.000 1.147 27 Y CB -0.404 38.031 38.460 -0.042 0.000 0.987 27 Y HN 0.354 nan 8.280 nan 0.000 0.509 28 K N 0.006 120.421 120.400 0.025 0.000 2.032 28 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 28 K C 1.687 178.267 176.600 -0.033 0.000 1.048 28 K CA 2.214 58.462 56.287 -0.065 0.000 0.927 28 K CB -0.327 32.171 32.500 -0.004 0.000 0.712 28 K HN 0.245 nan 8.250 nan 0.000 0.441 29 D N -0.441 119.995 120.400 0.061 0.000 2.117 29 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 29 D C 1.685 178.037 176.300 0.086 0.000 0.987 29 D CA 1.143 55.191 54.000 0.081 0.000 0.829 29 D CB -0.393 40.497 40.800 0.150 0.000 0.961 29 D HN 0.369 nan 8.370 nan 0.000 0.460 30 Y N 1.357 121.680 120.300 0.039 0.000 2.128 30 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 30 Y C 2.100 177.933 175.900 -0.111 0.000 1.154 30 Y CA 1.426 59.529 58.100 0.005 0.000 1.149 30 Y CB -0.462 38.074 38.460 0.126 0.000 0.976 30 Y HN -0.076 nan 8.280 nan 0.000 0.505 31 L N 0.163 121.224 121.223 -0.269 0.000 2.012 31 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 31 L C 2.832 179.540 176.870 -0.269 0.000 1.073 31 L CA 1.302 55.917 54.840 -0.375 0.000 0.748 31 L CB -1.098 40.743 42.059 -0.363 0.000 0.891 31 L HN 0.392 nan 8.230 nan 0.000 0.431 32 A N -0.769 121.945 122.820 -0.176 0.000 2.019 32 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 32 A C 2.260 179.766 177.584 -0.132 0.000 1.164 32 A CA 1.757 53.719 52.037 -0.124 0.000 0.644 32 A CB -0.421 18.534 19.000 -0.075 0.000 0.805 32 A HN 0.417 nan 8.150 nan 0.000 0.449 33 S N -1.294 114.305 115.700 -0.168 0.000 2.650 33 S HA 0.367 4.837 4.470 -0.000 0.000 0.219 33 S C 1.298 175.772 174.600 -0.210 0.000 0.960 33 S CA 0.690 58.793 58.200 -0.162 0.000 0.925 33 S CB -0.052 63.056 63.200 -0.152 0.000 0.775 33 S HN 1.602 nan 8.310 nan 0.000 0.525 34 G N 1.187 109.839 108.800 -0.247 0.000 2.141 34 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.231 34 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.231 34 G C 0.280 174.977 174.900 -0.337 0.000 0.984 34 G CA -0.416 44.544 45.100 -0.233 0.000 0.660 34 G HN 0.804 nan 8.290 nan 0.000 0.525 35 G N -0.563 107.852 108.800 -0.640 0.000 2.527 35 G HA2 0.492 4.452 3.960 -0.000 0.000 0.248 35 G HA3 0.492 4.452 3.960 -0.000 0.000 0.248 35 G C 0.218 174.857 174.900 -0.435 0.000 1.231 35 G CA 0.499 45.006 45.100 -0.988 0.000 0.838 35 G HN 0.744 nan 8.290 nan 0.000 0.570 36 Q N 1.779 121.546 119.800 -0.055 0.000 2.304 36 Q HA 0.245 4.585 4.340 -0.000 0.000 0.260 36 Q C -2.176 173.989 176.000 0.276 0.000 0.965 36 Q CA -1.288 54.574 55.803 0.098 0.000 0.898 36 Q CB 0.809 29.617 28.738 0.116 0.000 1.196 36 Q HN 0.203 nan 8.270 nan 0.000 0.402 37 P HA -0.010 nan 4.420 nan 0.000 0.268 37 P C -0.673 176.773 177.300 0.243 0.000 1.208 37 P CA 0.138 63.403 63.100 0.275 0.000 0.777 37 P CB 0.455 32.246 31.700 0.152 0.000 0.875 38 I N 1.251 121.968 120.570 0.244 0.000 2.683 38 I HA 0.023 4.193 4.170 -0.000 0.000 0.286 38 I C 1.392 177.525 176.117 0.027 0.000 1.175 38 I CA 0.757 62.093 61.300 0.059 0.000 1.429 38 I CB 0.138 38.066 38.000 -0.120 0.000 1.371 38 I HN 0.451 nan 8.210 nan 0.000 0.569 39 T N 1.375 115.943 114.554 0.023 0.000 2.870 39 T HA 0.416 4.766 4.350 -0.000 0.000 0.277 39 T C 0.470 175.180 174.700 0.016 0.000 1.000 39 T CA -0.693 61.424 62.100 0.027 0.000 0.982 39 T CB 1.355 70.249 68.868 0.044 0.000 1.249 39 T HN 0.626 nan 8.240 nan 0.000 0.589 40 N N -1.621 117.104 118.700 0.042 0.000 2.901 40 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 40 N C -0.471 175.073 175.510 0.058 0.000 1.044 40 N CA 0.407 53.485 53.050 0.047 0.000 0.847 40 N CB -2.474 36.028 38.487 0.026 0.000 1.127 40 N HN 0.775 nan 8.380 nan 0.000 0.562 41 C N 1.080 120.424 119.300 0.073 0.000 2.593 41 C HA 0.466 4.926 4.460 -0.000 0.000 0.409 41 C C 1.601 176.745 174.990 0.257 0.000 1.304 41 C CA -1.139 57.940 59.018 0.103 0.000 2.007 41 C CB 0.285 27.993 27.740 -0.053 0.000 2.614 41 C HN 0.244 nan 8.230 nan 0.000 0.585 42 V N 2.181 122.236 119.914 0.235 0.000 2.530 42 V HA 0.416 4.536 4.120 -0.000 0.000 0.282 42 V C -0.152 176.069 176.094 0.211 0.000 1.048 42 V CA -0.311 62.105 62.300 0.193 0.000 0.997 42 V CB 0.306 32.206 31.823 0.128 0.000 0.987 42 V HN 0.841 nan 8.190 nan 0.000 0.477 43 K N 5.234 125.656 120.400 0.037 0.000 2.130 43 K HA 0.613 4.933 4.320 -0.000 0.000 0.268 43 K C -0.559 175.977 176.600 -0.107 0.000 0.983 43 K CA -0.829 55.341 56.287 -0.195 0.000 0.893 43 K CB 1.474 33.802 32.500 -0.287 0.000 1.066 43 K HN 0.628 nan 8.250 nan 0.000 0.450 44 M N 2.870 122.385 119.600 -0.142 0.000 2.318 44 M HA 0.261 4.741 4.480 -0.000 0.000 0.347 44 M C -0.458 175.763 176.300 -0.131 0.000 1.175 44 M CA -1.081 54.163 55.300 -0.095 0.000 1.075 44 M CB 0.589 33.128 32.600 -0.100 0.000 1.614 44 M HN 0.424 nan 8.290 nan 0.000 0.456 45 L N 3.397 124.558 121.223 -0.103 0.000 2.270 45 L HA 0.349 4.689 4.340 -0.000 0.000 0.286 45 L C -0.866 175.937 176.870 -0.111 0.000 1.059 45 L CA 0.033 54.815 54.840 -0.098 0.000 0.839 45 L CB 0.326 42.345 42.059 -0.066 0.000 1.221 45 L HN 0.753 nan 8.230 nan 0.000 0.431 46 C N 2.547 121.765 119.300 -0.136 0.000 2.593 46 C HA 0.316 4.776 4.460 -0.000 0.000 0.409 46 C C 1.919 176.840 174.990 -0.116 0.000 1.304 46 C CA 0.130 59.049 59.018 -0.166 0.000 2.007 46 C CB 0.449 28.057 27.740 -0.220 0.000 2.614 46 C HN 0.905 nan 8.230 nan 0.000 0.585 47 T N -1.244 113.269 114.554 -0.067 0.000 3.086 47 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 47 T C 0.286 175.031 174.700 0.076 0.000 1.074 47 T CA 0.457 62.566 62.100 0.015 0.000 0.988 47 T CB -0.172 68.727 68.868 0.052 0.000 0.988 47 T HN 0.932 nan 8.240 nan 0.000 0.530 48 H N -0.281 118.762 119.070 -0.045 0.000 3.014 48 H HA 0.462 5.018 4.556 -0.000 0.000 0.337 48 H C -1.216 174.091 175.328 -0.034 0.000 1.320 48 H CA -0.712 55.315 56.048 -0.034 0.000 1.128 48 H CB 0.889 30.633 29.762 -0.030 0.000 1.862 48 H HN 0.141 nan 8.280 nan 0.000 0.536 49 T N -0.299 114.149 114.554 -0.176 0.000 2.889 49 T HA 0.586 4.936 4.350 -0.000 0.000 0.291 49 T C 0.808 175.418 174.700 -0.149 0.000 0.995 49 T CA -0.001 61.986 62.100 -0.188 0.000 1.092 49 T CB 1.697 70.527 68.868 -0.064 0.000 0.954 49 T HN 0.819 nan 8.240 nan 0.000 0.506 50 G N 0.669 109.377 108.800 -0.152 0.000 2.940 50 G HA2 0.441 4.401 3.960 -0.000 0.000 0.164 50 G HA3 0.441 4.401 3.960 -0.000 0.000 0.164 50 G C 1.171 176.090 174.900 0.031 0.000 1.326 50 G CA -0.048 45.044 45.100 -0.013 0.000 1.020 50 G HN 0.858 nan 8.290 nan 0.000 0.586 51 T N -3.067 111.513 114.554 0.043 0.000 2.995 51 T HA 0.257 4.607 4.350 -0.000 0.000 0.269 51 T C 1.943 176.660 174.700 0.029 0.000 1.091 51 T CA 1.385 63.507 62.100 0.037 0.000 1.128 51 T CB -0.205 68.683 68.868 0.034 0.000 0.891 51 T HN 2.159 nan 8.240 nan 0.000 0.492 52 G N 0.868 109.683 108.800 0.026 0.000 2.179 52 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 52 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 52 G C -0.024 174.898 174.900 0.037 0.000 0.977 52 G CA 0.102 45.225 45.100 0.040 0.000 0.641 52 G HN 0.679 nan 8.290 nan 0.000 0.533 53 Q N -0.419 119.389 119.800 0.013 0.000 2.421 53 Q HA 0.512 4.852 4.340 -0.000 0.000 0.255 53 Q C 1.771 177.740 176.000 -0.052 0.000 1.013 53 Q CA 0.281 56.065 55.803 -0.032 0.000 0.895 53 Q CB 0.921 29.642 28.738 -0.029 0.000 1.271 53 Q HN 0.534 nan 8.270 nan 0.000 0.460 54 A N 2.905 125.599 122.820 -0.210 0.000 1.898 54 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 54 A C 0.912 178.456 177.584 -0.066 0.000 1.181 54 A CA 1.086 52.935 52.037 -0.313 0.000 0.620 54 A CB 0.202 18.434 19.000 -1.280 0.000 0.819 54 A HN 0.661 nan 8.150 nan 0.000 0.442 55 I N 0.725 121.241 120.570 -0.090 0.000 2.468 55 I HA 0.333 4.503 4.170 -0.000 0.000 0.284 55 I C -0.477 175.658 176.117 0.030 0.000 1.038 55 I CA -0.330 60.978 61.300 0.015 0.000 1.083 55 I CB 2.234 40.224 38.000 -0.016 0.000 1.223 55 I HN 0.253 nan 8.210 nan 0.000 0.443 56 T N 1.242 115.856 114.554 0.100 0.000 2.887 56 T HA 0.365 4.715 4.350 -0.000 0.000 0.292 56 T C 0.831 175.644 174.700 0.188 0.000 1.087 56 T CA -0.659 61.510 62.100 0.113 0.000 1.009 56 T CB 1.935 70.869 68.868 0.110 0.000 1.203 56 T HN 0.284 nan 8.240 nan 0.000 0.518 57 V N -1.545 118.465 119.914 0.160 0.000 3.217 57 V HA 0.275 4.395 4.120 -0.000 0.000 0.264 57 V C 0.813 177.118 176.094 0.351 0.000 1.135 57 V CA 1.074 63.492 62.300 0.196 0.000 1.142 57 V CB -1.717 30.167 31.823 0.102 0.000 0.754 57 V HN 1.249 nan 8.190 nan 0.000 0.484 58 T N -4.006 110.707 114.554 0.264 0.000 2.864 58 T HA 0.613 4.963 4.350 -0.000 0.000 0.299 58 T C -3.384 171.237 174.700 -0.133 0.000 1.166 58 T CA -2.150 59.948 62.100 -0.004 0.000 1.007 58 T CB 1.772 70.628 68.868 -0.020 0.000 1.219 58 T HN 0.007 nan 8.240 nan 0.000 0.506 59 P HA 0.267 nan 4.420 nan 0.000 0.264 59 P C 0.005 177.225 177.300 -0.134 0.000 1.193 59 P CA 0.125 63.047 63.100 -0.295 0.000 0.763 59 P CB 0.301 31.769 31.700 -0.386 0.000 0.810 60 E N 1.372 121.536 120.200 -0.060 0.000 2.876 60 E HA 0.181 4.531 4.350 -0.000 0.000 0.208 60 E C 0.061 176.627 176.600 -0.057 0.000 0.981 60 E CA -0.370 56.000 56.400 -0.050 0.000 1.174 60 E CB 0.610 30.322 29.700 0.020 0.000 1.047 60 E HN 0.400 nan 8.360 nan 0.000 0.477 61 A N 2.248 125.021 122.820 -0.080 0.000 2.540 61 A HA 0.150 4.470 4.320 -0.000 0.000 0.239 61 A C 0.698 178.241 177.584 -0.067 0.000 1.061 61 A CA -0.086 51.918 52.037 -0.055 0.000 0.758 61 A CB -0.079 18.875 19.000 -0.078 0.000 0.991 61 A HN 0.273 nan 8.150 nan 0.000 0.502 62 N N 1.929 120.615 118.700 -0.023 0.000 2.593 62 N HA 0.282 5.022 4.740 -0.000 0.000 0.304 62 N C 0.866 176.364 175.510 -0.020 0.000 1.296 62 N CA -0.609 52.431 53.050 -0.017 0.000 0.950 62 N CB 0.004 38.500 38.487 0.014 0.000 1.127 62 N HN 0.412 nan 8.380 nan 0.000 0.587 63 M N -0.726 118.869 119.600 -0.009 0.000 2.279 63 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 63 M C -0.188 176.110 176.300 -0.004 0.000 1.062 63 M CA 1.414 56.708 55.300 -0.009 0.000 1.099 63 M CB -0.914 31.687 32.600 0.001 0.000 1.394 63 M HN 0.518 nan 8.290 nan 0.000 0.426 64 D N 0.498 120.904 120.400 0.011 0.000 2.388 64 D HA 0.188 4.828 4.640 -0.000 0.000 0.221 64 D C 0.140 176.445 176.300 0.008 0.000 1.133 64 D CA 0.180 54.190 54.000 0.017 0.000 0.831 64 D CB 0.385 41.210 40.800 0.042 0.000 0.962 64 D HN 0.412 nan 8.370 nan 0.000 0.502 65 Q N -0.213 119.583 119.800 -0.006 0.000 2.528 65 Q HA 0.477 4.817 4.340 -0.000 0.000 0.289 65 Q C -0.529 175.448 176.000 -0.038 0.000 1.091 65 Q CA -0.919 54.875 55.803 -0.014 0.000 0.797 65 Q CB 2.367 31.116 28.738 0.020 0.000 1.466 65 Q HN -0.163 nan 8.270 nan 0.000 0.436 66 E N 0.712 120.893 120.200 -0.031 0.000 2.199 66 E HA 0.381 4.731 4.350 -0.000 0.000 0.265 66 E C -1.282 175.252 176.600 -0.109 0.000 0.882 66 E CA -0.370 55.957 56.400 -0.121 0.000 0.759 66 E CB 2.320 31.940 29.700 -0.133 0.000 1.148 66 E HN 0.390 nan 8.360 nan 0.000 0.412 67 S N 2.380 117.958 115.700 -0.204 0.000 2.537 67 S HA 0.582 5.052 4.470 -0.000 0.000 0.275 67 S C -0.666 173.799 174.600 -0.226 0.000 1.272 67 S CA -0.303 57.848 58.200 -0.081 0.000 1.050 67 S CB 0.204 63.360 63.200 -0.074 0.000 0.961 67 S HN 0.257 nan 8.310 nan 0.000 0.496 68 F N 0.403 120.417 119.950 0.107 0.000 2.588 68 F HA 0.527 5.054 4.527 -0.000 0.000 0.314 68 F C 0.876 176.773 175.800 0.163 0.000 1.069 68 F CA -0.893 57.170 58.000 0.105 0.000 0.931 68 F CB 1.395 40.431 39.000 0.061 0.000 1.260 68 F HN 0.626 nan 8.300 nan 0.000 0.465 69 G N 0.583 109.586 108.800 0.338 0.000 2.365 69 G HA2 0.367 4.327 3.960 -0.000 0.000 0.249 69 G HA3 0.367 4.327 3.960 -0.000 0.000 0.249 69 G C 0.863 175.829 174.900 0.111 0.000 1.288 69 G CA 0.030 45.243 45.100 0.188 0.000 0.887 69 G HN 0.961 nan 8.290 nan 0.000 0.524 70 G N 2.005 110.796 108.800 -0.015 0.000 2.421 70 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.216 70 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.216 70 G C 2.032 176.951 174.900 0.031 0.000 1.171 70 G CA 1.532 46.643 45.100 0.018 0.000 0.775 70 G HN 0.966 nan 8.290 nan 0.000 0.543 71 A N 0.608 123.437 122.820 0.015 0.000 1.948 71 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 71 A C 2.656 180.249 177.584 0.016 0.000 1.177 71 A CA 2.320 54.382 52.037 0.041 0.000 0.636 71 A CB -0.706 18.321 19.000 0.045 0.000 0.815 71 A HN 0.317 nan 8.150 nan 0.000 0.449 72 S N -1.488 114.224 115.700 0.021 0.000 2.399 72 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 72 S C 1.550 176.121 174.600 -0.050 0.000 1.022 72 S CA 1.432 59.635 58.200 0.005 0.000 0.983 72 S CB -0.485 62.754 63.200 0.065 0.000 0.803 72 S HN 0.729 nan 8.310 nan 0.000 0.480 73 C N 0.288 119.562 119.300 -0.044 0.000 2.697 73 C HA 0.389 4.849 4.460 -0.000 0.000 0.267 73 C C 1.230 176.167 174.990 -0.089 0.000 1.278 73 C CA -1.465 57.490 59.018 -0.105 0.000 1.708 73 C CB -1.566 26.118 27.740 -0.093 0.000 1.860 73 C HN 0.605 nan 8.230 nan 0.000 0.589 74 C N 1.612 120.878 119.300 -0.057 0.000 2.325 74 C HA 0.417 4.877 4.460 -0.000 0.000 0.347 74 C C 1.723 176.589 174.990 -0.207 0.000 1.263 74 C CA -0.518 58.473 59.018 -0.045 0.000 1.806 74 C CB -0.921 26.878 27.740 0.097 0.000 2.405 74 C HN 0.638 nan 8.230 nan 0.000 0.537 75 L N 5.757 126.755 121.223 -0.376 0.000 2.131 75 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 75 L C 1.606 178.063 176.870 -0.688 0.000 1.092 75 L CA 2.121 56.590 54.840 -0.618 0.000 0.759 75 L CB -0.710 40.854 42.059 -0.826 0.000 0.903 75 L HN 0.893 nan 8.230 nan 0.000 0.435 76 Y N -2.451 117.643 120.300 -0.343 0.000 2.263 76 Y HA -0.161 4.389 4.550 -0.000 0.000 0.292 76 Y C 2.662 178.274 175.900 -0.480 0.000 1.130 76 Y CA 1.178 58.956 58.100 -0.536 0.000 1.179 76 Y CB -0.986 36.889 38.460 -0.974 0.000 0.998 76 Y HN 0.200 nan 8.280 nan 0.000 0.532 77 C N -0.169 119.034 119.300 -0.161 0.000 2.466 77 C HA -0.081 4.379 4.460 -0.000 0.000 0.278 77 C C 2.675 177.480 174.990 -0.308 0.000 1.288 77 C CA 0.606 59.585 59.018 -0.066 0.000 1.722 77 C CB -0.649 27.141 27.740 0.084 0.000 2.017 77 C HN 0.444 nan 8.230 nan 0.000 0.488 78 R N -0.097 120.200 120.500 -0.338 0.000 2.148 78 R HA -0.055 4.285 4.340 -0.000 0.000 0.227 78 R C 1.697 177.651 176.300 -0.576 0.000 1.103 78 R CA 1.043 56.886 56.100 -0.428 0.000 0.983 78 R CB -0.870 29.237 30.300 -0.321 0.000 0.874 78 R HN 0.505 nan 8.270 nan 0.000 0.451 79 C N -0.290 118.712 119.300 -0.496 0.000 2.697 79 C HA 0.161 4.621 4.460 -0.000 0.000 0.267 79 C C 0.196 175.012 174.990 -0.290 0.000 1.278 79 C CA -0.477 58.304 59.018 -0.395 0.000 1.708 79 C CB -1.130 26.382 27.740 -0.381 0.000 1.860 79 C HN 0.547 nan 8.230 nan 0.000 0.589 80 H N 0.593 119.577 119.070 -0.144 0.000 2.770 80 H HA -0.165 4.391 4.556 -0.000 0.000 0.309 80 H C 0.023 175.281 175.328 -0.118 0.000 1.206 80 H CA 1.494 57.485 56.048 -0.095 0.000 1.147 80 H CB -2.031 27.689 29.762 -0.070 0.000 1.422 80 H HN 0.658 nan 8.280 nan 0.000 0.420 81 I N -2.931 117.578 120.570 -0.101 0.000 3.108 81 I HA 0.515 4.685 4.170 -0.000 0.000 0.312 81 I C 0.309 176.344 176.117 -0.137 0.000 1.095 81 I CA -1.226 60.011 61.300 -0.106 0.000 1.000 81 I CB 1.879 39.799 38.000 -0.134 0.000 1.229 81 I HN -0.291 nan 8.210 nan 0.000 0.454 82 D N 1.184 121.514 120.400 -0.117 0.000 2.382 82 D HA 0.174 4.814 4.640 -0.000 0.000 0.240 82 D C -0.494 175.645 176.300 -0.268 0.000 1.146 82 D CA 0.429 54.349 54.000 -0.132 0.000 0.897 82 D CB 0.418 41.152 40.800 -0.110 0.000 1.197 82 D HN 0.493 nan 8.370 nan 0.000 0.432 83 H N 0.562 119.409 119.070 -0.371 0.000 2.511 83 H HA 0.172 4.728 4.556 -0.000 0.000 0.346 83 H C -1.025 173.998 175.328 -0.508 0.000 1.128 83 H CA -1.260 54.450 56.048 -0.564 0.000 1.342 83 H CB 0.732 30.235 29.762 -0.432 0.000 1.470 83 H HN 0.224 nan 8.280 nan 0.000 0.546 84 P HA -0.074 nan 4.420 nan 0.000 0.216 84 P C -0.256 176.927 177.300 -0.195 0.000 1.154 84 P CA 0.211 63.108 63.100 -0.340 0.000 0.857 84 P CB 0.425 31.892 31.700 -0.388 0.000 0.787 90 C N 2.461 121.801 119.300 0.067 0.000 2.482 90 C HA 0.503 4.963 4.460 -0.000 0.000 0.317 90 C C 0.116 175.133 174.990 0.045 0.000 1.197 90 C CA -0.043 58.900 59.018 -0.125 0.000 1.432 90 C CB 0.491 28.035 27.740 -0.325 0.000 2.062 90 C HN 0.686 nan 8.230 nan 0.000 0.471 91 D N 3.601 124.035 120.400 0.056 0.000 2.349 91 D HA -0.039 4.601 4.640 -0.000 0.000 0.224 91 D C 1.224 177.556 176.300 0.052 0.000 1.029 91 D CA 0.563 54.592 54.000 0.048 0.000 0.879 91 D CB 0.006 40.836 40.800 0.050 0.000 0.906 91 D HN 0.679 nan 8.370 nan 0.000 0.528 92 L N -0.810 120.459 121.223 0.076 0.000 2.500 92 L HA 0.153 4.493 4.340 -0.000 0.000 0.219 92 L C 1.309 178.186 176.870 0.012 0.000 1.057 92 L CA -0.323 54.555 54.840 0.064 0.000 0.854 92 L CB 0.050 42.174 42.059 0.109 0.000 1.078 92 L HN -0.159 nan 8.230 nan 0.000 0.480 93 K N 0.872 121.293 120.400 0.035 0.000 2.484 93 K HA 0.121 4.441 4.320 -0.000 0.000 0.280 93 K C 1.032 177.587 176.600 -0.076 0.000 1.013 93 K CA 0.972 57.262 56.287 0.006 0.000 1.029 93 K CB 0.363 32.913 32.500 0.082 0.000 0.902 93 K HN 0.252 nan 8.250 nan 0.000 0.481 94 G N 2.861 111.585 108.800 -0.126 0.000 2.184 94 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 94 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 94 G C -0.059 174.660 174.900 -0.302 0.000 0.975 94 G CA 0.645 45.638 45.100 -0.179 0.000 0.642 94 G HN 0.593 nan 8.290 nan 0.000 0.536 95 K N -1.367 118.826 120.400 -0.345 0.000 2.246 95 K HA 0.694 5.014 4.320 -0.000 0.000 0.239 95 K C -0.975 175.204 176.600 -0.703 0.000 1.089 95 K CA -0.915 55.122 56.287 -0.417 0.000 0.892 95 K CB 1.195 33.624 32.500 -0.118 0.000 1.334 95 K HN 0.087 nan 8.250 nan 0.000 0.507 96 Y N -0.092 120.249 120.300 0.068 0.000 2.409 96 Y HA 0.352 4.902 4.550 -0.000 0.000 0.343 96 Y C -0.337 175.636 175.900 0.121 0.000 0.973 96 Y CA -1.084 57.070 58.100 0.090 0.000 1.064 96 Y CB 1.825 40.322 38.460 0.062 0.000 1.207 96 Y HN 0.031 nan 8.280 nan 0.000 0.452 97 V N 2.804 122.896 119.914 0.296 0.000 2.435 97 V HA 0.386 4.506 4.120 -0.000 0.000 0.290 97 V C -0.706 175.594 176.094 0.342 0.000 1.030 97 V CA -1.036 61.451 62.300 0.312 0.000 0.881 97 V CB 1.385 33.396 31.823 0.313 0.000 0.983 97 V HN 0.618 nan 8.190 nan 0.000 0.445 98 Q N 3.733 123.732 119.800 0.332 0.000 2.360 98 Q HA 0.607 4.947 4.340 -0.000 0.000 0.254 98 Q C -0.912 175.260 176.000 0.286 0.000 0.975 98 Q CA 0.023 55.987 55.803 0.268 0.000 0.912 98 Q CB 1.385 30.239 28.738 0.192 0.000 1.212 98 Q HN 0.665 nan 8.270 nan 0.000 0.452 99 I N 4.954 125.582 120.570 0.097 0.000 2.359 99 I HA 0.354 4.524 4.170 -0.000 0.000 0.294 99 I C -2.194 173.711 176.117 -0.353 0.000 0.987 99 I CA -2.394 58.699 61.300 -0.345 0.000 1.225 99 I CB 1.579 39.364 38.000 -0.357 0.000 1.366 99 I HN 0.431 nan 8.210 nan 0.000 0.466 100 P HA 0.023 nan 4.420 nan 0.000 0.262 100 P C 0.589 177.746 177.300 -0.238 0.000 1.182 100 P CA 0.214 63.122 63.100 -0.320 0.000 0.761 100 P CB 0.376 31.816 31.700 -0.433 0.000 0.795 101 T N 0.751 115.251 114.554 -0.090 0.000 2.737 101 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 101 T C 1.670 176.347 174.700 -0.039 0.000 1.040 101 T CA 2.304 64.375 62.100 -0.048 0.000 1.142 101 T CB -1.118 67.739 68.868 -0.018 0.000 0.861 101 T HN 0.587 nan 8.240 nan 0.000 0.456 102 T N -0.752 113.787 114.554 -0.025 0.000 2.977 102 T HA -0.087 4.263 4.350 -0.000 0.000 0.271 102 T C 1.723 176.417 174.700 -0.011 0.000 1.105 102 T CA 0.937 63.042 62.100 0.008 0.000 1.116 102 T CB -0.835 68.072 68.868 0.065 0.000 0.878 102 T HN 0.496 nan 8.240 nan 0.000 0.509 103 C N 1.205 120.445 119.300 -0.100 0.000 3.125 103 C HA 0.758 5.218 4.460 -0.000 0.000 0.284 103 C C 2.585 177.494 174.990 -0.134 0.000 1.386 103 C CA -0.752 58.201 59.018 -0.108 0.000 1.763 103 C CB -1.160 26.468 27.740 -0.187 0.000 2.377 103 C HN 0.684 nan 8.230 nan 0.000 0.620 104 A N 2.163 124.939 122.820 -0.073 0.000 2.248 104 A HA -0.156 4.164 4.320 -0.000 0.000 0.210 104 A C 1.694 179.311 177.584 0.055 0.000 1.174 104 A CA 1.560 53.620 52.037 0.039 0.000 0.750 104 A CB -0.781 18.324 19.000 0.175 0.000 0.780 104 A HN 0.882 nan 8.150 nan 0.000 0.478 105 N N -1.631 117.081 118.700 0.019 0.000 2.467 105 N HA 0.021 4.761 4.740 -0.000 0.000 0.184 105 N C 0.027 175.541 175.510 0.007 0.000 1.106 105 N CA 0.753 53.821 53.050 0.030 0.000 0.892 105 N CB 0.145 38.651 38.487 0.031 0.000 0.969 105 N HN 0.177 nan 8.380 nan 0.000 0.454 106 D N -0.623 119.762 120.400 -0.025 0.000 2.735 106 D HA 0.248 4.888 4.640 -0.000 0.000 0.291 106 D C -2.213 174.055 176.300 -0.053 0.000 1.205 106 D CA -2.104 51.899 54.000 0.004 0.000 0.777 106 D CB 1.035 41.876 40.800 0.067 0.000 1.234 106 D HN -0.087 nan 8.370 nan 0.000 0.520 107 P HA -0.073 nan 4.420 nan 0.000 0.221 107 P C 1.575 178.774 177.300 -0.168 0.000 1.150 107 P CA 0.337 63.227 63.100 -0.350 0.000 0.800 107 P CB 0.557 31.711 31.700 -0.909 0.000 0.787 108 V N 0.162 119.988 119.914 -0.146 0.000 2.307 108 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 108 V C 2.579 178.656 176.094 -0.028 0.000 1.045 108 V CA 2.569 64.779 62.300 -0.150 0.000 1.024 108 V CB -1.806 29.833 31.823 -0.307 0.000 0.651 108 V HN 0.164 nan 8.190 nan 0.000 0.449 109 G N -1.382 107.525 108.800 0.178 0.000 2.448 109 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 109 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 109 G C 1.538 176.461 174.900 0.038 0.000 1.135 109 G CA 0.611 45.871 45.100 0.266 0.000 0.784 109 G HN 0.462 nan 8.290 nan 0.000 0.543 110 F N 2.749 122.625 119.950 -0.125 0.000 2.095 110 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 110 F C 2.999 178.598 175.800 -0.335 0.000 1.104 110 F CA 2.341 60.180 58.000 -0.268 0.000 1.232 110 F CB -0.349 38.416 39.000 -0.391 0.000 0.987 110 F HN 0.206 nan 8.300 nan 0.000 0.475 111 T N -1.491 112.976 114.554 -0.145 0.000 2.995 111 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 111 T C 2.006 176.673 174.700 -0.054 0.000 1.091 111 T CA 1.244 63.284 62.100 -0.100 0.000 1.128 111 T CB -0.750 68.226 68.868 0.178 0.000 0.891 111 T HN 0.388 nan 8.240 nan 0.000 0.492 112 L N -0.078 121.106 121.223 -0.065 0.000 2.156 112 L HA 0.167 4.507 4.340 -0.000 0.000 0.208 112 L C 3.052 179.885 176.870 -0.062 0.000 1.095 112 L CA 1.004 55.837 54.840 -0.011 0.000 0.770 112 L CB -0.275 41.796 42.059 0.020 0.000 0.914 112 L HN 0.177 nan 8.230 nan 0.000 0.439 113 R N -0.800 119.590 120.500 -0.184 0.000 2.280 113 R HA 0.120 4.460 4.340 -0.000 0.000 0.195 113 R C 0.184 176.331 176.300 -0.255 0.000 0.935 113 R CA 0.076 56.057 56.100 -0.199 0.000 1.033 113 R CB 0.113 30.278 30.300 -0.225 0.000 0.964 113 R HN 0.357 nan 8.270 nan 0.000 0.489 114 N N 0.266 118.735 118.700 -0.386 0.000 2.402 114 N HA 0.280 5.020 4.740 -0.000 0.000 0.294 114 N C -0.928 174.685 175.510 0.172 0.000 1.203 114 N CA -0.240 52.645 53.050 -0.275 0.000 0.838 114 N CB 2.297 40.213 38.487 -0.953 0.000 1.306 114 N HN -0.223 nan 8.380 nan 0.000 0.510 115 T N 0.367 115.132 114.554 0.352 0.000 2.807 115 T HA 0.342 4.692 4.350 -0.000 0.000 0.279 115 T C -0.040 174.878 174.700 0.364 0.000 0.993 115 T CA -0.504 61.800 62.100 0.340 0.000 0.970 115 T CB 1.649 70.623 68.868 0.176 0.000 0.950 115 T HN 0.067 nan 8.240 nan 0.000 0.441 116 V N 2.323 122.281 119.914 0.073 0.000 2.432 116 V HA 0.152 4.272 4.120 -0.000 0.000 0.275 116 V C 0.880 176.930 176.094 -0.073 0.000 1.043 116 V CA -0.899 61.268 62.300 -0.222 0.000 0.925 116 V CB 0.974 32.531 31.823 -0.444 0.000 0.985 116 V HN 1.089 nan 8.190 nan 0.000 0.466 117 c N 5.358 123.929 118.600 -0.049 0.000 2.519 117 c HA 0.026 4.596 4.570 -0.000 0.000 0.402 117 c C 2.286 176.356 174.090 -0.033 0.000 1.475 117 c CA 0.679 57.001 56.329 -0.012 0.000 1.504 117 c CB -0.372 42.136 42.510 -0.003 0.000 2.454 117 c HN 1.130 nan 8.230 nan 0.000 0.615 118 T N 1.896 116.441 114.554 -0.015 0.000 2.915 118 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 118 T C 1.466 176.157 174.700 -0.016 0.000 1.071 118 T CA 1.674 63.762 62.100 -0.019 0.000 1.132 118 T CB -0.108 68.755 68.868 -0.007 0.000 0.878 118 T HN 0.534 nan 8.240 nan 0.000 0.479 119 V N 1.994 121.903 119.914 -0.008 0.000 2.278 119 V HA -0.096 4.024 4.120 -0.000 0.000 0.238 119 V C 3.317 179.406 176.094 -0.008 0.000 1.039 119 V CA 1.278 63.575 62.300 -0.004 0.000 1.017 119 V CB -1.021 30.804 31.823 0.004 0.000 0.657 119 V HN 0.839 nan 8.190 nan 0.000 0.462 120 c N 0.847 119.444 118.600 -0.004 0.000 2.425 120 c HA 0.248 4.818 4.570 -0.000 0.000 0.277 120 c C 2.293 176.368 174.090 -0.025 0.000 1.280 120 c CA 0.237 56.564 56.329 -0.003 0.000 1.744 120 c CB -1.099 41.421 42.510 0.016 0.000 1.989 120 c HN 1.125 nan 8.230 nan 0.000 0.491 121 G N 0.117 108.885 108.800 -0.054 0.000 2.176 121 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 121 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 121 G C -0.036 174.770 174.900 -0.156 0.000 0.979 121 G CA 0.596 45.639 45.100 -0.096 0.000 0.641 121 G HN 0.626 nan 8.290 nan 0.000 0.530 122 M N -0.973 118.564 119.600 -0.105 0.000 2.706 122 M HA 0.583 5.063 4.480 -0.000 0.000 0.304 122 M C -0.085 176.174 176.300 -0.068 0.000 1.217 122 M CA -0.993 54.249 55.300 -0.097 0.000 0.922 122 M CB 1.078 33.704 32.600 0.043 0.000 1.637 122 M HN 0.148 nan 8.290 nan 0.000 0.492 123 W N 1.466 122.870 121.300 0.173 0.000 2.251 123 W HA 0.175 4.835 4.660 -0.000 0.000 0.327 123 W C 0.180 176.854 176.519 0.259 0.000 1.361 123 W CA -0.261 57.229 57.345 0.240 0.000 1.234 123 W CB 0.037 29.704 29.460 0.344 0.000 1.212 123 W HN 0.292 nan 8.180 nan 0.000 0.557 124 K N 2.086 122.759 120.400 0.454 0.000 2.447 124 K HA 0.250 4.570 4.320 -0.000 0.000 0.281 124 K C 0.962 177.747 176.600 0.308 0.000 1.031 124 K CA 1.390 57.850 56.287 0.288 0.000 1.019 124 K CB 0.205 32.834 32.500 0.214 0.000 0.918 124 K HN 0.673 nan 8.250 nan 0.000 0.476 125 G N 2.881 111.776 108.800 0.159 0.000 2.217 125 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 125 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 125 G C -0.489 174.303 174.900 -0.181 0.000 0.990 125 G CA 0.112 45.187 45.100 -0.042 0.000 0.627 125 G HN 0.493 nan 8.290 nan 0.000 0.522 126 Y N -0.400 120.022 120.300 0.203 0.000 2.563 126 Y HA 0.514 5.064 4.550 -0.000 0.000 0.351 126 Y C 1.200 177.221 175.900 0.203 0.000 1.087 126 Y CA -0.343 57.877 58.100 0.201 0.000 1.272 126 Y CB 1.299 39.914 38.460 0.259 0.000 1.095 126 Y HN 1.067 nan 8.280 nan 0.000 0.620 127 G N -0.405 108.544 108.800 0.248 0.000 2.308 127 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.221 127 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.221 127 G C 0.308 175.294 174.900 0.145 0.000 1.032 127 G CA -0.334 44.881 45.100 0.192 0.000 0.623 127 G HN 0.624 nan 8.290 nan 0.000 0.506 128 c N 2.395 121.093 118.600 0.163 0.000 2.653 128 c HA 0.601 5.171 4.570 -0.000 0.000 0.421 128 c C 1.747 175.883 174.090 0.077 0.000 1.334 128 c CA 1.099 57.494 56.329 0.109 0.000 1.885 128 c CB -0.779 41.800 42.510 0.116 0.000 2.645 128 c HN 1.613 nan 8.230 nan 0.000 0.601 129 S N 0.000 115.733 115.700 0.055 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.224 58.200 0.040 0.000 1.107 129 S CB 0.000 63.221 63.200 0.034 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517