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_S 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 0.000 177.600 177.584 0.027 0.000 1.274 9 A CA 0.000 52.059 52.037 0.037 0.000 0.836 9 A CB 0.000 19.034 19.000 0.057 0.000 0.831 10 N N 1.065 119.773 118.700 0.013 0.000 2.166 10 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 10 N C 1.664 177.155 175.510 -0.030 0.000 1.019 10 N CA 1.745 54.785 53.050 -0.017 0.000 0.856 10 N CB -0.179 38.294 38.487 -0.023 0.000 0.993 10 N HN 0.420 nan 8.380 nan 0.000 0.426 11 S N 0.267 115.965 115.700 -0.004 0.000 2.400 11 S HA -0.087 4.383 4.470 -0.000 0.000 0.232 11 S C 1.996 176.606 174.600 0.017 0.000 1.025 11 S CA 1.226 59.431 58.200 0.009 0.000 0.993 11 S CB -0.324 62.891 63.200 0.025 0.000 0.808 11 S HN 0.420 nan 8.310 nan 0.000 0.478 12 T N 2.038 116.601 114.554 0.014 0.000 2.674 12 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 12 T C 1.980 176.683 174.700 0.004 0.000 1.039 12 T CA 1.514 63.628 62.100 0.023 0.000 1.150 12 T CB -0.423 68.459 68.868 0.022 0.000 0.864 12 T HN 0.238 nan 8.240 nan 0.000 0.427 13 V N 1.580 121.441 119.914 -0.088 0.000 2.358 13 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 13 V C 2.514 178.536 176.094 -0.119 0.000 1.047 13 V CA 1.402 63.562 62.300 -0.233 0.000 1.035 13 V CB -0.817 30.715 31.823 -0.484 0.000 0.658 13 V HN 0.407 nan 8.190 nan 0.000 0.452 14 L N -0.009 121.141 121.223 -0.122 0.000 2.046 14 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 14 L C 2.760 179.573 176.870 -0.095 0.000 1.077 14 L CA 1.805 56.556 54.840 -0.150 0.000 0.747 14 L CB -0.655 41.320 42.059 -0.139 0.000 0.896 14 L HN 0.383 nan 8.230 nan 0.000 0.432 15 S N -0.202 115.508 115.700 0.017 0.000 2.368 15 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 15 S C 1.976 176.706 174.600 0.217 0.000 1.030 15 S CA 1.314 59.596 58.200 0.136 0.000 0.999 15 S CB -0.349 62.989 63.200 0.229 0.000 0.844 15 S HN 0.412 nan 8.310 nan 0.000 0.459 16 F N 1.857 121.829 119.950 0.038 0.000 2.095 16 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 16 F C 2.385 178.189 175.800 0.008 0.000 1.104 16 F CA 1.480 59.508 58.000 0.047 0.000 1.232 16 F CB -1.021 37.974 39.000 -0.009 0.000 0.987 16 F HN 0.326 nan 8.300 nan 0.000 0.475 17 C N 0.621 119.758 119.300 -0.272 0.000 2.466 17 C HA 0.041 4.501 4.460 -0.000 0.000 0.278 17 C C 3.168 177.941 174.990 -0.361 0.000 1.288 17 C CA 0.867 59.645 59.018 -0.399 0.000 1.722 17 C CB -1.793 25.769 27.740 -0.296 0.000 2.017 17 C HN 0.650 nan 8.230 nan 0.000 0.488 18 A N 0.459 123.052 122.820 -0.379 0.000 1.927 18 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 18 A C 1.639 178.845 177.584 -0.629 0.000 1.185 18 A CA 1.856 53.554 52.037 -0.564 0.000 0.639 18 A CB -0.810 17.706 19.000 -0.808 0.000 0.820 18 A HN 0.633 nan 8.150 nan 0.000 0.451 19 F N -0.337 119.542 119.950 -0.119 0.000 2.727 19 F HA 0.466 4.993 4.527 -0.000 0.000 0.302 19 F C 1.390 177.115 175.800 -0.125 0.000 1.097 19 F CA -0.142 57.804 58.000 -0.091 0.000 1.330 19 F CB -0.105 38.864 39.000 -0.051 0.000 1.084 19 F HN 0.205 nan 8.300 nan 0.000 0.578 20 A N 0.619 123.371 122.820 -0.113 0.000 2.386 20 A HA 0.329 4.649 4.320 -0.000 0.000 0.248 20 A C 1.517 179.052 177.584 -0.083 0.000 1.082 20 A CA 0.038 51.980 52.037 -0.159 0.000 0.789 20 A CB 0.380 19.175 19.000 -0.342 0.000 1.025 20 A HN 0.256 nan 8.150 nan 0.000 0.490 21 V N -1.225 118.661 119.914 -0.047 0.000 2.970 21 V HA 0.042 4.162 4.120 -0.000 0.000 0.260 21 V C 0.476 176.555 176.094 -0.024 0.000 1.100 21 V CA 1.861 64.149 62.300 -0.021 0.000 1.122 21 V CB -0.560 31.260 31.823 -0.005 0.000 0.721 21 V HN 0.763 nan 8.190 nan 0.000 0.483 22 D N 0.010 120.384 120.400 -0.043 0.000 2.363 22 D HA 0.343 4.983 4.640 -0.000 0.000 0.258 22 D C -2.075 174.187 176.300 -0.063 0.000 1.259 22 D CA -1.914 52.072 54.000 -0.024 0.000 0.921 22 D CB 1.968 42.764 40.800 -0.007 0.000 1.201 22 D HN 0.052 nan 8.370 nan 0.000 0.524 23 P HA -0.179 nan 4.420 nan 0.000 0.216 23 P C 1.207 178.420 177.300 -0.146 0.000 1.157 23 P CA 1.822 64.815 63.100 -0.178 0.000 0.880 23 P CB 0.346 31.908 31.700 -0.229 0.000 0.791 24 A N -0.365 122.405 122.820 -0.084 0.000 1.902 24 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 24 A C 2.295 179.904 177.584 0.041 0.000 1.181 24 A CA 2.085 54.112 52.037 -0.017 0.000 0.623 24 A CB -1.214 17.810 19.000 0.041 0.000 0.818 24 A HN 0.158 nan 8.150 nan 0.000 0.443 25 K N -0.312 120.100 120.400 0.020 0.000 2.057 25 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 25 K C 2.140 178.769 176.600 0.048 0.000 1.050 25 K CA 1.219 57.523 56.287 0.029 0.000 0.935 25 K CB -0.361 32.149 32.500 0.017 0.000 0.715 25 K HN 0.335 nan 8.250 nan 0.000 0.439 26 A N 0.462 123.280 122.820 -0.003 0.000 1.908 26 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 26 A C 2.090 179.811 177.584 0.228 0.000 1.181 26 A CA 1.558 53.594 52.037 -0.002 0.000 0.627 26 A CB -0.942 17.803 19.000 -0.424 0.000 0.818 26 A HN 0.597 nan 8.150 nan 0.000 0.445 27 Y N 0.670 120.978 120.300 0.014 0.000 2.200 27 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 27 Y C 2.325 178.321 175.900 0.160 0.000 1.137 27 Y CA 1.973 60.122 58.100 0.082 0.000 1.163 27 Y CB -0.420 38.015 38.460 -0.043 0.000 0.988 27 Y HN 0.387 nan 8.280 nan 0.000 0.518 28 K N -0.022 120.393 120.400 0.025 0.000 2.032 28 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 28 K C 1.661 178.245 176.600 -0.026 0.000 1.048 28 K CA 2.088 58.333 56.287 -0.070 0.000 0.927 28 K CB -0.286 32.205 32.500 -0.016 0.000 0.712 28 K HN 0.248 nan 8.250 nan 0.000 0.441 29 D N -0.280 120.165 120.400 0.075 0.000 2.117 29 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 29 D C 1.745 178.111 176.300 0.109 0.000 0.987 29 D CA 1.117 55.176 54.000 0.099 0.000 0.829 29 D CB -0.404 40.500 40.800 0.174 0.000 0.961 29 D HN 0.365 nan 8.370 nan 0.000 0.460 30 Y N 1.428 121.766 120.300 0.065 0.000 2.181 30 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 30 Y C 2.123 177.975 175.900 -0.080 0.000 1.146 30 Y CA 1.310 59.425 58.100 0.024 0.000 1.164 30 Y CB -0.356 38.199 38.460 0.158 0.000 0.982 30 Y HN -0.092 nan 8.280 nan 0.000 0.515 31 L N -0.068 121.018 121.223 -0.229 0.000 2.027 31 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 31 L C 2.831 179.545 176.870 -0.260 0.000 1.074 31 L CA 1.079 55.709 54.840 -0.350 0.000 0.745 31 L CB -1.033 40.821 42.059 -0.342 0.000 0.898 31 L HN 0.331 nan 8.230 nan 0.000 0.433 32 A N -0.770 121.947 122.820 -0.171 0.000 2.076 32 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 32 A C 2.238 179.746 177.584 -0.125 0.000 1.160 32 A CA 1.808 53.773 52.037 -0.120 0.000 0.653 32 A CB -0.420 18.535 19.000 -0.073 0.000 0.801 32 A HN 0.392 nan 8.150 nan 0.000 0.455 33 S N -1.475 114.129 115.700 -0.161 0.000 2.671 33 S HA 0.382 4.852 4.470 -0.000 0.000 0.220 33 S C 1.293 175.767 174.600 -0.210 0.000 0.951 33 S CA 0.670 58.776 58.200 -0.157 0.000 0.932 33 S CB 0.010 63.127 63.200 -0.138 0.000 0.777 33 S HN 1.566 nan 8.310 nan 0.000 0.508 34 G N 1.285 109.938 108.800 -0.245 0.000 2.157 34 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.248 34 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.248 34 G C 0.354 175.048 174.900 -0.342 0.000 0.979 34 G CA -0.361 44.598 45.100 -0.234 0.000 0.650 34 G HN 0.802 nan 8.290 nan 0.000 0.529 35 G N -0.661 107.745 108.800 -0.657 0.000 2.554 35 G HA2 0.432 4.392 3.960 -0.000 0.000 0.238 35 G HA3 0.432 4.392 3.960 -0.000 0.000 0.238 35 G C 0.124 174.759 174.900 -0.442 0.000 1.259 35 G CA 0.292 44.776 45.100 -1.027 0.000 0.843 35 G HN 0.535 nan 8.290 nan 0.000 0.582 36 Q N 0.858 120.613 119.800 -0.075 0.000 2.286 36 Q HA 0.226 4.566 4.340 -0.000 0.000 0.257 36 Q C -2.100 174.058 176.000 0.262 0.000 0.941 36 Q CA -1.512 54.339 55.803 0.081 0.000 0.912 36 Q CB 1.102 29.899 28.738 0.097 0.000 1.192 36 Q HN 0.240 nan 8.270 nan 0.000 0.410 37 P HA -0.033 nan 4.420 nan 0.000 0.267 37 P C -0.652 176.783 177.300 0.225 0.000 1.200 37 P CA 0.234 63.493 63.100 0.264 0.000 0.772 37 P CB 0.443 32.228 31.700 0.141 0.000 0.855 38 I N 1.533 122.241 120.570 0.230 0.000 2.752 38 I HA -0.024 4.146 4.170 -0.000 0.000 0.289 38 I C 1.491 177.618 176.117 0.018 0.000 1.197 38 I CA 0.735 62.063 61.300 0.047 0.000 1.432 38 I CB 0.006 37.931 38.000 -0.124 0.000 1.359 38 I HN 0.465 nan 8.210 nan 0.000 0.571 39 T N 1.626 116.188 114.554 0.013 0.000 2.864 39 T HA 0.354 4.704 4.350 -0.000 0.000 0.276 39 T C 0.531 175.233 174.700 0.003 0.000 1.006 39 T CA -0.715 61.394 62.100 0.014 0.000 0.970 39 T CB 0.951 69.838 68.868 0.033 0.000 1.420 39 T HN 0.623 nan 8.240 nan 0.000 0.601 40 N N -0.937 117.780 118.700 0.028 0.000 2.747 40 N HA -0.140 4.600 4.740 -0.000 0.000 0.249 40 N C -0.484 175.053 175.510 0.046 0.000 1.107 40 N CA 0.369 53.442 53.050 0.038 0.000 0.707 40 N CB -2.473 36.028 38.487 0.024 0.000 1.054 40 N HN 0.734 nan 8.380 nan 0.000 0.555 41 C N 0.463 119.801 119.300 0.064 0.000 2.539 41 C HA 0.484 4.944 4.460 -0.000 0.000 0.392 41 C C 1.580 176.711 174.990 0.235 0.000 1.269 41 C CA -1.166 57.912 59.018 0.099 0.000 2.250 41 C CB 0.755 28.480 27.740 -0.024 0.000 2.584 41 C HN 0.288 nan 8.230 nan 0.000 0.589 42 V N 1.659 121.705 119.914 0.221 0.000 2.455 42 V HA 0.419 4.539 4.120 -0.000 0.000 0.273 42 V C -0.186 176.029 176.094 0.201 0.000 1.045 42 V CA -0.307 62.103 62.300 0.183 0.000 0.976 42 V CB 0.328 32.224 31.823 0.122 0.000 0.993 42 V HN 0.874 nan 8.190 nan 0.000 0.475 43 K N 5.363 125.792 120.400 0.048 0.000 2.130 43 K HA 0.617 4.937 4.320 -0.000 0.000 0.268 43 K C -0.245 176.272 176.600 -0.140 0.000 0.983 43 K CA -0.839 55.314 56.287 -0.222 0.000 0.893 43 K CB 1.159 33.469 32.500 -0.316 0.000 1.066 43 K HN 0.769 nan 8.250 nan 0.000 0.450 44 M N 3.412 122.899 119.600 -0.189 0.000 2.359 44 M HA 0.302 4.782 4.480 -0.000 0.000 0.322 44 M C -0.639 175.569 176.300 -0.153 0.000 1.166 44 M CA -1.087 54.138 55.300 -0.126 0.000 1.067 44 M CB 0.623 33.142 32.600 -0.135 0.000 1.523 44 M HN 0.442 nan 8.290 nan 0.000 0.467 45 L N 1.880 123.034 121.223 -0.116 0.000 2.295 45 L HA 0.442 4.782 4.340 -0.000 0.000 0.281 45 L C -1.163 175.644 176.870 -0.106 0.000 1.018 45 L CA -0.049 54.729 54.840 -0.102 0.000 0.841 45 L CB 0.802 42.821 42.059 -0.067 0.000 1.218 45 L HN 0.773 nan 8.230 nan 0.000 0.424 46 C N 2.349 121.572 119.300 -0.129 0.000 2.351 46 C HA 0.701 5.161 4.460 -0.000 0.000 0.359 46 C C 1.401 176.342 174.990 -0.082 0.000 1.193 46 C CA 0.121 59.052 59.018 -0.146 0.000 2.270 46 C CB 1.413 29.007 27.740 -0.243 0.000 2.369 46 C HN 0.895 nan 8.230 nan 0.000 0.553 47 T N -0.905 113.638 114.554 -0.018 0.000 3.337 47 T HA 0.291 4.641 4.350 -0.000 0.000 0.299 47 T C -0.259 174.501 174.700 0.099 0.000 0.998 47 T CA -0.102 62.013 62.100 0.025 0.000 0.948 47 T CB -0.378 68.510 68.868 0.034 0.000 1.170 47 T HN 0.951 nan 8.240 nan 0.000 0.508 48 H N -1.402 117.645 119.070 -0.038 0.000 3.014 48 H HA 0.423 4.979 4.556 -0.000 0.000 0.337 48 H C -1.798 173.513 175.328 -0.028 0.000 1.320 48 H CA -0.672 55.358 56.048 -0.030 0.000 1.128 48 H CB 1.218 30.963 29.762 -0.029 0.000 1.862 48 H HN -0.039 nan 8.280 nan 0.000 0.536 49 T N 1.884 116.460 114.554 0.037 0.000 2.729 49 T HA 0.366 4.716 4.350 -0.000 0.000 0.296 49 T C 0.896 175.607 174.700 0.019 0.000 0.928 49 T CA 0.285 62.370 62.100 -0.025 0.000 1.045 49 T CB 0.501 69.386 68.868 0.028 0.000 0.902 49 T HN 0.660 nan 8.240 nan 0.000 0.500 50 G N 1.727 110.454 108.800 -0.122 0.000 2.535 50 G HA2 0.309 4.269 3.960 -0.000 0.000 0.282 50 G HA3 0.309 4.269 3.960 -0.000 0.000 0.282 50 G C 1.340 176.254 174.900 0.023 0.000 1.350 50 G CA -0.122 44.956 45.100 -0.037 0.000 1.039 50 G HN 0.677 nan 8.290 nan 0.000 0.509 51 T N -3.638 110.936 114.554 0.035 0.000 3.035 51 T HA 0.227 4.577 4.350 -0.000 0.000 0.268 51 T C 1.968 176.685 174.700 0.028 0.000 1.109 51 T CA 1.231 63.351 62.100 0.033 0.000 1.119 51 T CB -0.216 68.670 68.868 0.030 0.000 0.900 51 T HN 2.139 nan 8.240 nan 0.000 0.503 52 G N 0.892 109.706 108.800 0.024 0.000 2.184 52 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 52 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 52 G C 0.046 174.971 174.900 0.040 0.000 0.975 52 G CA 0.152 45.277 45.100 0.041 0.000 0.642 52 G HN 0.677 nan 8.290 nan 0.000 0.536 53 Q N -0.286 119.522 119.800 0.012 0.000 2.432 53 Q HA 0.450 4.790 4.340 -0.000 0.000 0.264 53 Q C 1.787 177.746 176.000 -0.068 0.000 1.035 53 Q CA 0.438 56.221 55.803 -0.033 0.000 0.908 53 Q CB 0.736 29.455 28.738 -0.031 0.000 1.280 53 Q HN 0.581 nan 8.270 nan 0.000 0.455 54 A N 3.300 125.972 122.820 -0.246 0.000 1.858 54 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 54 A C 0.975 178.459 177.584 -0.167 0.000 1.190 54 A CA 1.144 52.912 52.037 -0.448 0.000 0.617 54 A CB 0.149 18.299 19.000 -1.417 0.000 0.827 54 A HN 0.673 nan 8.150 nan 0.000 0.443 55 I N 0.430 120.907 120.570 -0.155 0.000 2.468 55 I HA 0.359 4.529 4.170 -0.000 0.000 0.285 55 I C -0.530 175.590 176.117 0.006 0.000 1.039 55 I CA -0.373 60.912 61.300 -0.025 0.000 1.074 55 I CB 2.286 40.258 38.000 -0.048 0.000 1.228 55 I HN 0.283 nan 8.210 nan 0.000 0.436 56 T N 1.257 115.858 114.554 0.079 0.000 2.901 56 T HA 0.364 4.714 4.350 -0.000 0.000 0.293 56 T C 0.759 175.560 174.700 0.169 0.000 1.084 56 T CA -0.676 61.482 62.100 0.097 0.000 1.008 56 T CB 1.996 70.921 68.868 0.097 0.000 1.170 56 T HN 0.326 nan 8.240 nan 0.000 0.509 57 V N -1.454 118.547 119.914 0.144 0.000 3.217 57 V HA 0.279 4.399 4.120 -0.000 0.000 0.264 57 V C 0.806 177.087 176.094 0.312 0.000 1.135 57 V CA 1.064 63.472 62.300 0.180 0.000 1.142 57 V CB -1.694 30.188 31.823 0.097 0.000 0.754 57 V HN 1.250 nan 8.190 nan 0.000 0.484 58 T N -3.680 111.015 114.554 0.234 0.000 2.883 58 T HA 0.624 4.974 4.350 -0.000 0.000 0.301 58 T C -3.399 171.223 174.700 -0.130 0.000 1.158 58 T CA -2.170 59.927 62.100 -0.005 0.000 1.007 58 T CB 1.873 70.717 68.868 -0.039 0.000 1.186 58 T HN 0.027 nan 8.240 nan 0.000 0.499 59 P HA 0.268 nan 4.420 nan 0.000 0.264 59 P C -0.012 177.198 177.300 -0.151 0.000 1.193 59 P CA 0.092 63.013 63.100 -0.298 0.000 0.763 59 P CB 0.299 31.754 31.700 -0.408 0.000 0.810 60 E N 1.248 121.401 120.200 -0.078 0.000 2.921 60 E HA 0.179 4.529 4.350 -0.000 0.000 0.203 60 E C -0.010 176.547 176.600 -0.071 0.000 0.975 60 E CA -0.403 55.956 56.400 -0.069 0.000 1.225 60 E CB 0.655 30.355 29.700 0.001 0.000 1.048 60 E HN 0.411 nan 8.360 nan 0.000 0.477 61 A N 2.345 125.108 122.820 -0.096 0.000 2.567 61 A HA 0.112 4.432 4.320 -0.000 0.000 0.240 61 A C 0.741 178.279 177.584 -0.077 0.000 1.053 61 A CA 0.004 52.001 52.037 -0.068 0.000 0.755 61 A CB -0.123 18.819 19.000 -0.096 0.000 0.978 61 A HN 0.301 nan 8.150 nan 0.000 0.507 62 N N 2.240 120.925 118.700 -0.025 0.000 2.531 62 N HA 0.287 5.027 4.740 -0.000 0.000 0.301 62 N C 0.977 176.478 175.510 -0.016 0.000 1.310 62 N CA -0.354 52.686 53.050 -0.016 0.000 0.949 62 N CB -0.057 38.441 38.487 0.018 0.000 1.111 62 N HN 0.454 nan 8.380 nan 0.000 0.565 63 M N -0.755 118.845 119.600 0.000 0.000 2.279 63 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 63 M C -0.278 176.026 176.300 0.007 0.000 1.062 63 M CA 1.382 56.683 55.300 0.001 0.000 1.099 63 M CB -0.692 31.915 32.600 0.011 0.000 1.394 63 M HN 0.506 nan 8.290 nan 0.000 0.426 64 D N 0.584 120.998 120.400 0.022 0.000 2.388 64 D HA 0.189 4.829 4.640 -0.000 0.000 0.221 64 D C 0.285 176.597 176.300 0.021 0.000 1.133 64 D CA 0.201 54.219 54.000 0.031 0.000 0.831 64 D CB 0.451 41.287 40.800 0.060 0.000 0.962 64 D HN 0.467 nan 8.370 nan 0.000 0.502 65 Q N 0.070 119.873 119.800 0.005 0.000 2.544 65 Q HA 0.438 4.778 4.340 -0.000 0.000 0.291 65 Q C -0.689 175.291 176.000 -0.033 0.000 1.068 65 Q CA -0.933 54.867 55.803 -0.005 0.000 0.785 65 Q CB 2.257 31.012 28.738 0.028 0.000 1.481 65 Q HN -0.167 nan 8.270 nan 0.000 0.430 66 E N 0.482 120.666 120.200 -0.028 0.000 2.256 66 E HA 0.520 4.870 4.350 -0.000 0.000 0.267 66 E C -1.185 175.338 176.600 -0.127 0.000 0.892 66 E CA -0.627 55.691 56.400 -0.137 0.000 0.775 66 E CB 2.230 31.823 29.700 -0.178 0.000 1.207 66 E HN 0.389 nan 8.360 nan 0.000 0.420 67 S N 1.445 116.982 115.700 -0.273 0.000 2.475 67 S HA 0.690 5.160 4.470 -0.000 0.000 0.298 67 S C -0.808 173.605 174.600 -0.312 0.000 1.119 67 S CA -0.540 57.586 58.200 -0.123 0.000 1.085 67 S CB 0.295 63.438 63.200 -0.095 0.000 1.028 67 S HN 0.269 nan 8.310 nan 0.000 0.489 68 F N 0.448 120.462 119.950 0.107 0.000 2.593 68 F HA 0.588 5.115 4.527 -0.000 0.000 0.320 68 F C 0.923 176.819 175.800 0.161 0.000 1.060 68 F CA -0.927 57.136 58.000 0.105 0.000 0.940 68 F CB 1.204 40.235 39.000 0.053 0.000 1.268 68 F HN 0.633 nan 8.300 nan 0.000 0.475 69 G N 0.467 109.456 108.800 0.315 0.000 2.343 69 G HA2 0.370 4.330 3.960 -0.000 0.000 0.254 69 G HA3 0.370 4.330 3.960 -0.000 0.000 0.254 69 G C 0.884 175.831 174.900 0.078 0.000 1.277 69 G CA 0.013 45.197 45.100 0.141 0.000 0.909 69 G HN 0.967 nan 8.290 nan 0.000 0.502 70 G N 2.264 111.038 108.800 -0.043 0.000 2.446 70 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.217 70 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.217 70 G C 2.024 176.934 174.900 0.017 0.000 1.168 70 G CA 1.567 46.671 45.100 0.006 0.000 0.771 70 G HN 0.967 nan 8.290 nan 0.000 0.551 71 A N 0.347 123.163 122.820 -0.007 0.000 1.940 71 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 71 A C 2.608 180.186 177.584 -0.009 0.000 1.176 71 A CA 2.298 54.343 52.037 0.012 0.000 0.631 71 A CB -0.733 18.273 19.000 0.010 0.000 0.814 71 A HN 0.373 nan 8.150 nan 0.000 0.446 72 S N -1.708 113.993 115.700 0.002 0.000 2.423 72 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 72 S C 1.442 176.016 174.600 -0.043 0.000 1.014 72 S CA 1.288 59.483 58.200 -0.008 0.000 0.965 72 S CB -0.515 62.714 63.200 0.049 0.000 0.785 72 S HN 0.688 nan 8.310 nan 0.000 0.495 73 C N 0.456 119.739 119.300 -0.028 0.000 2.791 73 C HA 0.444 4.904 4.460 -0.000 0.000 0.270 73 C C 1.106 176.059 174.990 -0.061 0.000 1.257 73 C CA -1.334 57.643 59.018 -0.068 0.000 1.699 73 C CB -1.731 25.986 27.740 -0.037 0.000 1.904 73 C HN 0.636 nan 8.230 nan 0.000 0.603 74 C N 1.552 120.822 119.300 -0.049 0.000 2.325 74 C HA 0.421 4.881 4.460 -0.000 0.000 0.347 74 C C 1.724 176.598 174.990 -0.192 0.000 1.263 74 C CA -0.525 58.468 59.018 -0.042 0.000 1.806 74 C CB -0.917 26.865 27.740 0.070 0.000 2.405 74 C HN 0.638 nan 8.230 nan 0.000 0.537 75 L N 5.892 126.916 121.223 -0.331 0.000 2.046 75 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 75 L C 1.661 178.147 176.870 -0.639 0.000 1.077 75 L CA 2.199 56.700 54.840 -0.565 0.000 0.747 75 L CB -0.777 40.841 42.059 -0.736 0.000 0.896 75 L HN 0.888 nan 8.230 nan 0.000 0.432 76 Y N -2.093 117.983 120.300 -0.373 0.000 2.263 76 Y HA -0.179 4.371 4.550 -0.000 0.000 0.292 76 Y C 2.692 178.306 175.900 -0.476 0.000 1.130 76 Y CA 1.253 59.029 58.100 -0.541 0.000 1.179 76 Y CB -1.226 36.638 38.460 -0.992 0.000 0.998 76 Y HN 0.217 nan 8.280 nan 0.000 0.532 77 C N -0.212 118.964 119.300 -0.206 0.000 2.446 77 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 77 C C 2.762 177.541 174.990 -0.352 0.000 1.275 77 C CA 0.610 59.543 59.018 -0.141 0.000 1.727 77 C CB -0.759 26.972 27.740 -0.014 0.000 2.010 77 C HN 0.453 nan 8.230 nan 0.000 0.486 78 R N -0.045 120.260 120.500 -0.325 0.000 2.120 78 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 78 R C 1.838 177.904 176.300 -0.391 0.000 1.123 78 R CA 1.351 57.234 56.100 -0.361 0.000 0.975 78 R CB -0.706 29.422 30.300 -0.288 0.000 0.866 78 R HN 0.525 nan 8.270 nan 0.000 0.446 79 C N -0.723 118.365 119.300 -0.354 0.000 2.618 79 C HA 0.122 4.582 4.460 -0.000 0.000 0.264 79 C C 0.407 175.317 174.990 -0.133 0.000 1.334 79 C CA -0.363 58.498 59.018 -0.263 0.000 1.731 79 C CB -1.131 26.413 27.740 -0.328 0.000 1.852 79 C HN 0.557 nan 8.230 nan 0.000 0.566 80 H N 0.149 119.131 119.070 -0.147 0.000 2.862 80 H HA -0.162 4.394 4.556 -0.000 0.000 0.290 80 H C 0.067 175.327 175.328 -0.114 0.000 1.211 80 H CA 1.442 57.431 56.048 -0.098 0.000 1.140 80 H CB -1.946 27.770 29.762 -0.076 0.000 1.341 80 H HN 0.640 nan 8.280 nan 0.000 0.392 81 I N -2.720 117.806 120.570 -0.074 0.000 2.910 81 I HA 0.478 4.648 4.170 -0.000 0.000 0.310 81 I C 0.528 176.594 176.117 -0.085 0.000 1.043 81 I CA -1.096 60.155 61.300 -0.082 0.000 1.053 81 I CB 1.758 39.682 38.000 -0.127 0.000 1.242 81 I HN -0.277 nan 8.210 nan 0.000 0.452 82 D N 1.748 122.107 120.400 -0.069 0.000 2.406 82 D HA 0.069 4.709 4.640 -0.000 0.000 0.234 82 D C -0.299 175.919 176.300 -0.136 0.000 1.196 82 D CA 0.733 54.688 54.000 -0.074 0.000 0.881 82 D CB 0.409 41.166 40.800 -0.071 0.000 1.205 82 D HN 0.519 nan 8.370 nan 0.000 0.453 83 H N 0.158 119.025 119.070 -0.338 0.000 2.499 83 H HA 0.254 4.810 4.556 -0.000 0.000 0.352 83 H C -1.093 173.955 175.328 -0.466 0.000 1.237 83 H CA -1.164 54.573 56.048 -0.519 0.000 1.343 83 H CB 0.779 30.267 29.762 -0.456 0.000 1.578 83 H HN 0.250 nan 8.280 nan 0.000 0.577 84 P HA 0.065 nan 4.420 nan 0.000 0.242 84 P C -0.413 176.769 177.300 -0.196 0.000 1.104 84 P CA -0.012 62.906 63.100 -0.303 0.000 0.987 84 P CB 0.941 32.432 31.700 -0.348 0.000 1.076 90 C N 3.012 122.196 119.300 -0.193 0.000 2.351 90 C HA 0.426 4.886 4.460 -0.000 0.000 0.326 90 C C 0.872 175.857 174.990 -0.009 0.000 1.272 90 C CA 0.055 58.930 59.018 -0.239 0.000 1.650 90 C CB -0.086 27.475 27.740 -0.299 0.000 2.257 90 C HN 0.730 nan 8.230 nan 0.000 0.505 91 D N 3.685 124.105 120.400 0.033 0.000 2.347 91 D HA -0.093 4.547 4.640 -0.000 0.000 0.215 91 D C 1.296 177.623 176.300 0.046 0.000 0.976 91 D CA 0.728 54.751 54.000 0.038 0.000 0.884 91 D CB 0.226 41.053 40.800 0.045 0.000 0.915 91 D HN 0.674 nan 8.370 nan 0.000 0.526 92 L N -0.142 121.122 121.223 0.069 0.000 2.425 92 L HA 0.108 4.448 4.340 -0.000 0.000 0.215 92 L C 1.332 178.209 176.870 0.011 0.000 1.065 92 L CA -0.281 54.593 54.840 0.058 0.000 0.842 92 L CB -0.012 42.106 42.059 0.098 0.000 1.033 92 L HN -0.168 nan 8.230 nan 0.000 0.474 93 K N 1.097 121.516 120.400 0.032 0.000 2.491 93 K HA 0.081 4.401 4.320 -0.000 0.000 0.279 93 K C 1.057 177.631 176.600 -0.044 0.000 1.026 93 K CA 1.026 57.321 56.287 0.012 0.000 1.070 93 K CB 0.229 32.772 32.500 0.072 0.000 0.887 93 K HN 0.265 nan 8.250 nan 0.000 0.481 94 G N 2.893 111.632 108.800 -0.102 0.000 2.179 94 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 94 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 94 G C -0.065 174.678 174.900 -0.262 0.000 0.977 94 G CA 0.691 45.702 45.100 -0.148 0.000 0.641 94 G HN 0.606 nan 8.290 nan 0.000 0.533 95 K N -1.418 118.799 120.400 -0.305 0.000 2.307 95 K HA 0.729 5.049 4.320 -0.000 0.000 0.239 95 K C -0.941 175.270 176.600 -0.648 0.000 1.083 95 K CA -0.909 55.175 56.287 -0.338 0.000 0.913 95 K CB 1.127 33.577 32.500 -0.085 0.000 1.322 95 K HN 0.090 nan 8.250 nan 0.000 0.514 96 Y N -0.199 120.141 120.300 0.065 0.000 2.425 96 Y HA 0.349 4.899 4.550 -0.000 0.000 0.344 96 Y C -0.581 175.387 175.900 0.113 0.000 0.969 96 Y CA -1.074 57.077 58.100 0.084 0.000 1.052 96 Y CB 1.938 40.429 38.460 0.052 0.000 1.215 96 Y HN 0.031 nan 8.280 nan 0.000 0.451 97 V N 2.947 123.035 119.914 0.290 0.000 2.417 97 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 97 V C -0.713 175.586 176.094 0.342 0.000 1.024 97 V CA -0.998 61.490 62.300 0.312 0.000 0.861 97 V CB 1.396 33.417 31.823 0.330 0.000 0.985 97 V HN 0.627 nan 8.190 nan 0.000 0.436 98 Q N 4.015 124.007 119.800 0.319 0.000 2.331 98 Q HA 0.604 4.944 4.340 -0.000 0.000 0.257 98 Q C -0.763 175.412 176.000 0.292 0.000 0.957 98 Q CA 0.228 56.186 55.803 0.258 0.000 0.923 98 Q CB 1.474 30.320 28.738 0.180 0.000 1.212 98 Q HN 0.671 nan 8.270 nan 0.000 0.443 99 I N 4.869 125.501 120.570 0.104 0.000 2.404 99 I HA 0.375 4.545 4.170 -0.000 0.000 0.293 99 I C -2.178 173.750 176.117 -0.314 0.000 0.992 99 I CA -2.659 58.440 61.300 -0.335 0.000 1.149 99 I CB 2.059 39.812 38.000 -0.413 0.000 1.315 99 I HN 0.356 nan 8.210 nan 0.000 0.446 100 P HA -0.010 nan 4.420 nan 0.000 0.264 100 P C 0.600 177.786 177.300 -0.188 0.000 1.183 100 P CA 0.307 63.257 63.100 -0.249 0.000 0.763 100 P CB 0.495 32.017 31.700 -0.297 0.000 0.807 101 T N 0.676 115.192 114.554 -0.064 0.000 2.803 101 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 101 T C 1.680 176.365 174.700 -0.026 0.000 1.052 101 T CA 2.200 64.283 62.100 -0.029 0.000 1.136 101 T CB -0.948 67.917 68.868 -0.005 0.000 0.864 101 T HN 0.597 nan 8.240 nan 0.000 0.467 102 T N -0.920 113.626 114.554 -0.013 0.000 2.977 102 T HA -0.080 4.270 4.350 -0.000 0.000 0.271 102 T C 1.750 176.447 174.700 -0.004 0.000 1.105 102 T CA 0.884 62.993 62.100 0.016 0.000 1.116 102 T CB -0.760 68.149 68.868 0.070 0.000 0.878 102 T HN 0.466 nan 8.240 nan 0.000 0.509 103 C N 1.035 120.284 119.300 -0.084 0.000 3.243 103 C HA 0.756 5.216 4.460 -0.000 0.000 0.286 103 C C 2.655 177.544 174.990 -0.169 0.000 1.373 103 C CA -0.722 58.230 59.018 -0.109 0.000 1.749 103 C CB -0.991 26.651 27.740 -0.163 0.000 2.313 103 C HN 0.685 nan 8.230 nan 0.000 0.644 104 A N 2.310 125.060 122.820 -0.117 0.000 2.225 104 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 104 A C 1.760 179.319 177.584 -0.041 0.000 1.164 104 A CA 1.755 53.762 52.037 -0.050 0.000 0.710 104 A CB -0.802 18.270 19.000 0.120 0.000 0.780 104 A HN 0.879 nan 8.150 nan 0.000 0.473 105 N N -1.463 117.217 118.700 -0.033 0.000 2.494 105 N HA -0.041 4.699 4.740 -0.000 0.000 0.182 105 N C 0.161 175.653 175.510 -0.030 0.000 1.076 105 N CA 0.991 54.033 53.050 -0.013 0.000 0.908 105 N CB 0.057 38.547 38.487 0.004 0.000 0.967 105 N HN 0.190 nan 8.380 nan 0.000 0.449 106 D N -0.751 119.613 120.400 -0.060 0.000 2.656 106 D HA 0.273 4.913 4.640 -0.000 0.000 0.303 106 D C -2.152 174.102 176.300 -0.077 0.000 1.199 106 D CA -2.285 51.703 54.000 -0.020 0.000 0.797 106 D CB 1.055 41.879 40.800 0.040 0.000 1.170 106 D HN -0.071 nan 8.370 nan 0.000 0.509 107 P HA -0.108 nan 4.420 nan 0.000 0.218 107 P C 1.592 178.806 177.300 -0.143 0.000 1.149 107 P CA 0.451 63.335 63.100 -0.360 0.000 0.817 107 P CB 0.526 31.730 31.700 -0.826 0.000 0.785 108 V N 0.151 120.003 119.914 -0.103 0.000 2.261 108 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 108 V C 2.608 178.741 176.094 0.066 0.000 1.047 108 V CA 2.578 64.833 62.300 -0.075 0.000 1.015 108 V CB -1.900 29.791 31.823 -0.220 0.000 0.642 108 V HN 0.162 nan 8.190 nan 0.000 0.446 109 G N -1.351 107.607 108.800 0.263 0.000 2.443 109 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 109 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 109 G C 1.553 176.483 174.900 0.050 0.000 1.131 109 G CA 0.690 45.947 45.100 0.262 0.000 0.775 109 G HN 0.478 nan 8.290 nan 0.000 0.547 110 F N 2.610 122.481 119.950 -0.132 0.000 2.134 110 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 110 F C 3.010 178.599 175.800 -0.352 0.000 1.097 110 F CA 2.313 60.142 58.000 -0.284 0.000 1.264 110 F CB -0.267 38.496 39.000 -0.395 0.000 1.001 110 F HN 0.210 nan 8.300 nan 0.000 0.479 111 T N -1.400 113.127 114.554 -0.045 0.000 2.951 111 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 111 T C 2.019 176.722 174.700 0.005 0.000 1.073 111 T CA 1.360 63.459 62.100 -0.002 0.000 1.134 111 T CB -0.795 68.212 68.868 0.232 0.000 0.884 111 T HN 0.386 nan 8.240 nan 0.000 0.479 112 L N 0.004 121.221 121.223 -0.010 0.000 2.109 112 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 112 L C 3.175 180.022 176.870 -0.038 0.000 1.086 112 L CA 1.122 55.975 54.840 0.021 0.000 0.760 112 L CB -0.306 41.783 42.059 0.049 0.000 0.910 112 L HN 0.171 nan 8.230 nan 0.000 0.437 113 R N -0.701 119.709 120.500 -0.150 0.000 2.200 113 R HA 0.067 4.407 4.340 -0.000 0.000 0.208 113 R C 0.384 176.547 176.300 -0.228 0.000 1.033 113 R CA 0.226 56.217 56.100 -0.183 0.000 1.000 113 R CB 0.008 30.167 30.300 -0.235 0.000 0.906 113 R HN 0.404 nan 8.270 nan 0.000 0.462 114 N N 0.072 118.560 118.700 -0.353 0.000 2.525 114 N HA 0.267 5.007 4.740 -0.000 0.000 0.288 114 N C -0.786 174.834 175.510 0.183 0.000 1.242 114 N CA -0.179 52.724 53.050 -0.245 0.000 0.905 114 N CB 2.024 39.998 38.487 -0.855 0.000 1.258 114 N HN -0.221 nan 8.380 nan 0.000 0.551 115 T N 0.333 115.105 114.554 0.363 0.000 2.848 115 T HA 0.314 4.664 4.350 -0.000 0.000 0.285 115 T C -0.115 174.805 174.700 0.365 0.000 0.995 115 T CA -0.528 61.780 62.100 0.348 0.000 0.970 115 T CB 1.694 70.668 68.868 0.176 0.000 0.976 115 T HN 0.078 nan 8.240 nan 0.000 0.441 116 V N 2.450 122.414 119.914 0.083 0.000 2.488 116 V HA 0.165 4.285 4.120 -0.000 0.000 0.277 116 V C 1.049 177.116 176.094 -0.044 0.000 1.046 116 V CA -0.922 61.270 62.300 -0.181 0.000 0.986 116 V CB 0.809 32.420 31.823 -0.353 0.000 0.989 116 V HN 1.133 nan 8.190 nan 0.000 0.475 117 C N 5.729 125.016 119.300 -0.022 0.000 2.648 117 C HA 0.153 4.613 4.460 -0.000 0.000 0.415 117 C C 2.228 177.205 174.990 -0.021 0.000 1.366 117 C CA 0.440 59.462 59.018 0.006 0.000 1.756 117 C CB -0.056 27.698 27.740 0.024 0.000 2.549 117 C HN 1.124 nan 8.230 nan 0.000 0.597 118 T N 2.890 117.439 114.554 -0.008 0.000 2.962 118 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 118 T C 1.367 176.061 174.700 -0.011 0.000 1.088 118 T CA 1.698 63.790 62.100 -0.013 0.000 1.127 118 T CB -0.200 68.666 68.868 -0.004 0.000 0.883 118 T HN 0.607 nan 8.240 nan 0.000 0.493 119 V N 1.649 121.561 119.914 -0.004 0.000 2.326 119 V HA -0.037 4.083 4.120 -0.000 0.000 0.238 119 V C 3.165 179.257 176.094 -0.004 0.000 1.038 119 V CA 1.335 63.634 62.300 -0.001 0.000 1.032 119 V CB -0.628 31.199 31.823 0.006 0.000 0.675 119 V HN 0.859 nan 8.190 nan 0.000 0.467 120 C N 0.242 119.541 119.300 -0.001 0.000 2.618 120 C HA 0.558 5.018 4.460 -0.000 0.000 0.264 120 C C 2.040 177.019 174.990 -0.018 0.000 1.334 120 C CA -0.142 58.875 59.018 -0.001 0.000 1.731 120 C CB -0.578 27.170 27.740 0.013 0.000 1.852 120 C HN 0.995 nan 8.230 nan 0.000 0.566 121 G N 0.740 109.516 108.800 -0.040 0.000 2.184 121 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 121 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 121 G C -0.062 174.759 174.900 -0.132 0.000 0.975 121 G CA 0.796 45.847 45.100 -0.082 0.000 0.642 121 G HN 0.621 nan 8.290 nan 0.000 0.536 122 M N -1.119 118.434 119.600 -0.079 0.000 2.613 122 M HA 0.585 5.065 4.480 -0.000 0.000 0.301 122 M C 0.048 176.331 176.300 -0.029 0.000 1.205 122 M CA -0.991 54.267 55.300 -0.069 0.000 0.950 122 M CB 0.981 33.613 32.600 0.054 0.000 1.585 122 M HN 0.145 nan 8.290 nan 0.000 0.490 123 W N 1.394 122.798 121.300 0.174 0.000 2.251 123 W HA 0.213 4.873 4.660 -0.000 0.000 0.327 123 W C 0.149 176.801 176.519 0.222 0.000 1.361 123 W CA -0.174 57.305 57.345 0.223 0.000 1.234 123 W CB 0.039 29.707 29.460 0.346 0.000 1.212 123 W HN 0.365 nan 8.180 nan 0.000 0.557 124 K N 1.731 122.382 120.400 0.418 0.000 2.448 124 K HA 0.302 4.622 4.320 -0.000 0.000 0.278 124 K C 1.038 177.791 176.600 0.254 0.000 1.009 124 K CA 1.434 57.873 56.287 0.253 0.000 0.995 124 K CB 0.449 33.056 32.500 0.178 0.000 0.917 124 K HN 0.697 nan 8.250 nan 0.000 0.481 125 G N 2.530 111.388 108.800 0.096 0.000 2.205 125 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.261 125 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.261 125 G C -0.286 174.409 174.900 -0.341 0.000 0.980 125 G CA 0.312 45.331 45.100 -0.135 0.000 0.632 125 G HN 0.569 nan 8.290 nan 0.000 0.533 126 Y N -0.481 119.934 120.300 0.192 0.000 2.512 126 Y HA 0.501 5.051 4.550 -0.000 0.000 0.326 126 Y C 1.251 177.276 175.900 0.208 0.000 1.008 126 Y CA -0.103 58.122 58.100 0.207 0.000 1.139 126 Y CB 1.086 39.717 38.460 0.285 0.000 1.137 126 Y HN 0.922 nan 8.280 nan 0.000 0.630 127 G N -0.766 108.178 108.800 0.239 0.000 2.699 127 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.198 127 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.198 127 G C 0.150 175.132 174.900 0.138 0.000 1.033 127 G CA -0.395 44.821 45.100 0.192 0.000 0.728 127 G HN 0.527 nan 8.290 nan 0.000 0.484 128 C N 2.807 122.197 119.300 0.151 0.000 2.634 128 C HA 0.590 5.050 4.460 -0.000 0.000 0.418 128 C C 1.671 176.703 174.990 0.070 0.000 1.373 128 C CA 1.005 60.084 59.018 0.101 0.000 1.756 128 C CB -1.190 26.616 27.740 0.110 0.000 2.589 128 C HN 1.748 nan 8.230 nan 0.000 0.602 129 S N 0.000 115.731 115.700 0.051 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 0.037 0.000 1.107 129 S CB 0.000 63.218 63.200 0.030 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517