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_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 0.000 177.601 177.584 0.029 0.000 1.274 9 A CA 0.000 52.062 52.037 0.042 0.000 0.836 9 A CB 0.000 19.038 19.000 0.063 0.000 0.831 10 N N 1.328 120.038 118.700 0.016 0.000 2.120 10 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 10 N C 1.729 177.223 175.510 -0.027 0.000 1.024 10 N CA 1.854 54.896 53.050 -0.013 0.000 0.852 10 N CB -0.283 38.194 38.487 -0.016 0.000 1.003 10 N HN 0.442 nan 8.380 nan 0.000 0.424 11 S N 0.132 115.832 115.700 -0.001 0.000 2.383 11 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 11 S C 1.997 176.608 174.600 0.018 0.000 1.030 11 S CA 1.363 59.569 58.200 0.011 0.000 1.002 11 S CB -0.429 62.788 63.200 0.028 0.000 0.829 11 S HN 0.427 nan 8.310 nan 0.000 0.467 12 T N 1.969 116.536 114.554 0.021 0.000 2.708 12 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 12 T C 1.955 176.667 174.700 0.019 0.000 1.037 12 T CA 1.292 63.413 62.100 0.035 0.000 1.146 12 T CB -0.370 68.520 68.868 0.036 0.000 0.865 12 T HN 0.210 nan 8.240 nan 0.000 0.435 13 V N 1.539 121.416 119.914 -0.062 0.000 2.307 13 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 13 V C 2.500 178.518 176.094 -0.127 0.000 1.045 13 V CA 1.420 63.598 62.300 -0.203 0.000 1.024 13 V CB -0.747 30.840 31.823 -0.393 0.000 0.651 13 V HN 0.416 nan 8.190 nan 0.000 0.449 14 L N 0.163 121.306 121.223 -0.133 0.000 2.079 14 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 14 L C 2.704 179.506 176.870 -0.112 0.000 1.081 14 L CA 1.852 56.593 54.840 -0.163 0.000 0.752 14 L CB -0.637 41.332 42.059 -0.149 0.000 0.896 14 L HN 0.401 nan 8.230 nan 0.000 0.433 15 S N -0.381 115.321 115.700 0.003 0.000 2.383 15 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 15 S C 1.958 176.675 174.600 0.195 0.000 1.026 15 S CA 0.853 59.120 58.200 0.111 0.000 0.981 15 S CB -0.300 63.023 63.200 0.205 0.000 0.818 15 S HN 0.421 nan 8.310 nan 0.000 0.472 16 F N 1.845 121.807 119.950 0.019 0.000 2.146 16 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 16 F C 2.283 178.086 175.800 0.005 0.000 1.096 16 F CA 0.967 58.989 58.000 0.037 0.000 1.275 16 F CB -1.001 37.994 39.000 -0.008 0.000 1.008 16 F HN 0.325 nan 8.300 nan 0.000 0.480 17 C N 0.326 119.446 119.300 -0.299 0.000 2.475 17 C HA 0.150 4.610 4.460 -0.000 0.000 0.279 17 C C 3.142 177.914 174.990 -0.363 0.000 1.322 17 C CA 0.741 59.512 59.018 -0.412 0.000 1.734 17 C CB -1.650 25.903 27.740 -0.311 0.000 2.005 17 C HN 0.603 nan 8.230 nan 0.000 0.495 18 A N 0.534 123.130 122.820 -0.373 0.000 1.892 18 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 18 A C 1.663 178.905 177.584 -0.571 0.000 1.188 18 A CA 1.685 53.403 52.037 -0.533 0.000 0.631 18 A CB -0.819 17.723 19.000 -0.762 0.000 0.822 18 A HN 0.610 nan 8.150 nan 0.000 0.447 19 F N -0.048 119.837 119.950 -0.109 0.000 2.797 19 F HA 0.414 4.941 4.527 -0.000 0.000 0.302 19 F C 1.433 177.167 175.800 -0.109 0.000 1.130 19 F CA -0.062 57.890 58.000 -0.080 0.000 1.387 19 F CB -0.078 38.899 39.000 -0.038 0.000 1.107 19 F HN 0.198 nan 8.300 nan 0.000 0.577 20 A N 0.558 123.320 122.820 -0.097 0.000 2.407 20 A HA 0.326 4.646 4.320 -0.000 0.000 0.248 20 A C 1.532 179.074 177.584 -0.071 0.000 1.082 20 A CA -0.005 51.950 52.037 -0.137 0.000 0.785 20 A CB 0.404 19.211 19.000 -0.321 0.000 1.020 20 A HN 0.256 nan 8.150 nan 0.000 0.489 21 V N -1.020 118.874 119.914 -0.034 0.000 2.720 21 V HA 0.001 4.121 4.120 -0.000 0.000 0.256 21 V C 0.501 176.582 176.094 -0.022 0.000 1.082 21 V CA 2.012 64.303 62.300 -0.015 0.000 1.101 21 V CB -0.585 31.237 31.823 -0.001 0.000 0.693 21 V HN 0.775 nan 8.190 nan 0.000 0.479 22 D N -0.068 120.309 120.400 -0.038 0.000 2.375 22 D HA 0.360 5.000 4.640 -0.000 0.000 0.259 22 D C -2.094 174.173 176.300 -0.055 0.000 1.235 22 D CA -2.062 51.925 54.000 -0.020 0.000 0.924 22 D CB 1.971 42.767 40.800 -0.005 0.000 1.143 22 D HN 0.051 nan 8.370 nan 0.000 0.529 23 P HA -0.125 nan 4.420 nan 0.000 0.216 23 P C 1.118 178.339 177.300 -0.133 0.000 1.153 23 P CA 1.508 64.515 63.100 -0.155 0.000 0.858 23 P CB 0.380 31.970 31.700 -0.183 0.000 0.789 24 A N -0.319 122.466 122.820 -0.059 0.000 1.898 24 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 24 A C 2.272 179.877 177.584 0.036 0.000 1.181 24 A CA 1.647 53.679 52.037 -0.008 0.000 0.620 24 A CB -1.080 17.950 19.000 0.050 0.000 0.819 24 A HN 0.121 nan 8.150 nan 0.000 0.442 25 K N -0.212 120.198 120.400 0.017 0.000 2.097 25 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 25 K C 2.102 178.721 176.600 0.032 0.000 1.050 25 K CA 1.117 57.418 56.287 0.022 0.000 0.938 25 K CB -0.295 32.213 32.500 0.014 0.000 0.718 25 K HN 0.350 nan 8.250 nan 0.000 0.442 26 A N 0.463 123.275 122.820 -0.014 0.000 1.902 26 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 26 A C 2.041 179.712 177.584 0.144 0.000 1.181 26 A CA 1.286 53.305 52.037 -0.030 0.000 0.623 26 A CB -0.855 17.920 19.000 -0.375 0.000 0.818 26 A HN 0.550 nan 8.150 nan 0.000 0.443 27 Y N 0.753 121.030 120.300 -0.040 0.000 2.181 27 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 27 Y C 2.307 178.287 175.900 0.135 0.000 1.146 27 Y CA 2.069 60.187 58.100 0.031 0.000 1.164 27 Y CB -0.508 37.907 38.460 -0.075 0.000 0.982 27 Y HN 0.362 nan 8.280 nan 0.000 0.515 28 K N -0.002 120.400 120.400 0.003 0.000 2.032 28 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 28 K C 1.650 178.228 176.600 -0.037 0.000 1.048 28 K CA 2.117 58.355 56.287 -0.082 0.000 0.927 28 K CB -0.249 32.238 32.500 -0.022 0.000 0.712 28 K HN 0.280 nan 8.250 nan 0.000 0.441 29 D N -0.667 119.768 120.400 0.058 0.000 2.224 29 D HA -0.157 4.483 4.640 -0.000 0.000 0.205 29 D C 1.634 177.998 176.300 0.107 0.000 0.965 29 D CA 0.821 54.869 54.000 0.080 0.000 0.852 29 D CB -0.167 40.709 40.800 0.128 0.000 0.947 29 D HN 0.365 nan 8.370 nan 0.000 0.494 30 Y N 1.498 121.829 120.300 0.052 0.000 2.200 30 Y HA -0.098 4.452 4.550 -0.000 0.000 0.290 30 Y C 2.093 177.947 175.900 -0.076 0.000 1.137 30 Y CA 1.182 59.309 58.100 0.045 0.000 1.163 30 Y CB -0.340 38.226 38.460 0.176 0.000 0.988 30 Y HN -0.139 nan 8.280 nan 0.000 0.518 31 L N 0.065 121.172 121.223 -0.194 0.000 2.056 31 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 31 L C 2.871 179.594 176.870 -0.245 0.000 1.078 31 L CA 1.032 55.676 54.840 -0.327 0.000 0.749 31 L CB -1.090 40.767 42.059 -0.336 0.000 0.901 31 L HN 0.359 nan 8.230 nan 0.000 0.433 32 A N -0.177 122.547 122.820 -0.161 0.000 1.892 32 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 32 A C 2.396 179.902 177.584 -0.129 0.000 1.188 32 A CA 2.273 54.242 52.037 -0.114 0.000 0.631 32 A CB -0.799 18.161 19.000 -0.067 0.000 0.822 32 A HN 0.400 nan 8.150 nan 0.000 0.447 33 S N -1.425 114.186 115.700 -0.147 0.000 2.584 33 S HA 0.245 4.715 4.470 -0.000 0.000 0.240 33 S C 1.409 175.887 174.600 -0.204 0.000 0.975 33 S CA 1.170 59.278 58.200 -0.153 0.000 0.949 33 S CB -0.367 62.746 63.200 -0.144 0.000 0.761 33 S HN 1.788 nan 8.310 nan 0.000 0.536 34 G N 0.794 109.442 108.800 -0.252 0.000 2.141 34 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.231 34 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.231 34 G C 0.250 174.938 174.900 -0.354 0.000 0.984 34 G CA -0.368 44.590 45.100 -0.238 0.000 0.660 34 G HN 0.819 nan 8.290 nan 0.000 0.525 35 G N -0.552 107.828 108.800 -0.700 0.000 2.544 35 G HA2 0.461 4.421 3.960 -0.000 0.000 0.242 35 G HA3 0.461 4.421 3.960 -0.000 0.000 0.242 35 G C 0.225 174.825 174.900 -0.499 0.000 1.247 35 G CA 0.575 44.987 45.100 -1.146 0.000 0.840 35 G HN 0.709 nan 8.290 nan 0.000 0.578 36 Q N 1.465 121.240 119.800 -0.042 0.000 2.327 36 Q HA 0.253 4.593 4.340 -0.000 0.000 0.254 36 Q C -2.207 173.982 176.000 0.316 0.000 0.952 36 Q CA -1.402 54.473 55.803 0.119 0.000 0.884 36 Q CB 0.892 29.702 28.738 0.120 0.000 1.224 36 Q HN 0.208 nan 8.270 nan 0.000 0.422 37 P HA 0.005 nan 4.420 nan 0.000 0.269 37 P C -0.704 176.732 177.300 0.227 0.000 1.209 37 P CA 0.208 63.476 63.100 0.280 0.000 0.776 37 P CB 0.414 32.206 31.700 0.154 0.000 0.876 38 I N 1.883 122.583 120.570 0.217 0.000 2.752 38 I HA -0.019 4.151 4.170 -0.000 0.000 0.289 38 I C 1.415 177.536 176.117 0.007 0.000 1.197 38 I CA 0.855 62.170 61.300 0.025 0.000 1.432 38 I CB 0.054 37.950 38.000 -0.172 0.000 1.359 38 I HN 0.469 nan 8.210 nan 0.000 0.571 39 T N 1.633 116.192 114.554 0.007 0.000 2.844 39 T HA 0.386 4.736 4.350 -0.000 0.000 0.274 39 T C 0.509 175.212 174.700 0.004 0.000 0.991 39 T CA -0.737 61.371 62.100 0.013 0.000 0.983 39 T CB 1.239 70.130 68.868 0.037 0.000 1.310 39 T HN 0.618 nan 8.240 nan 0.000 0.596 40 N N -1.094 117.625 118.700 0.033 0.000 2.776 40 N HA -0.140 4.600 4.740 -0.000 0.000 0.250 40 N C -0.460 175.080 175.510 0.049 0.000 1.112 40 N CA 0.402 53.477 53.050 0.042 0.000 0.733 40 N CB -2.371 36.131 38.487 0.025 0.000 1.097 40 N HN 0.747 nan 8.380 nan 0.000 0.558 41 C N 0.623 119.958 119.300 0.058 0.000 2.605 41 C HA 0.502 4.962 4.460 -0.000 0.000 0.404 41 C C 1.502 176.640 174.990 0.248 0.000 1.284 41 C CA -1.036 58.030 59.018 0.079 0.000 2.199 41 C CB 0.710 28.386 27.740 -0.107 0.000 2.647 41 C HN 0.242 nan 8.230 nan 0.000 0.604 42 V N 1.379 121.449 119.914 0.259 0.000 2.465 42 V HA 0.486 4.606 4.120 -0.000 0.000 0.279 42 V C -0.227 176.015 176.094 0.248 0.000 1.045 42 V CA -0.554 61.879 62.300 0.222 0.000 0.938 42 V CB 0.516 32.420 31.823 0.135 0.000 0.986 42 V HN 0.823 nan 8.190 nan 0.000 0.467 43 K N 4.570 125.006 120.400 0.060 0.000 2.110 43 K HA 0.609 4.929 4.320 -0.000 0.000 0.263 43 K C -0.574 175.963 176.600 -0.105 0.000 0.975 43 K CA -0.850 55.309 56.287 -0.213 0.000 0.895 43 K CB 1.388 33.722 32.500 -0.277 0.000 1.060 43 K HN 0.622 nan 8.250 nan 0.000 0.448 44 M N 2.772 122.280 119.600 -0.152 0.000 2.318 44 M HA 0.230 4.710 4.480 -0.000 0.000 0.347 44 M C -0.453 175.790 176.300 -0.094 0.000 1.175 44 M CA -1.203 54.043 55.300 -0.089 0.000 1.075 44 M CB 0.536 33.069 32.600 -0.111 0.000 1.614 44 M HN 0.331 nan 8.290 nan 0.000 0.456 45 L N 5.334 126.521 121.223 -0.060 0.000 2.282 45 L HA 0.453 4.793 4.340 -0.000 0.000 0.287 45 L C -0.530 176.315 176.870 -0.042 0.000 1.075 45 L CA -0.213 54.610 54.840 -0.030 0.000 0.839 45 L CB -0.373 41.673 42.059 -0.020 0.000 1.219 45 L HN 0.936 nan 8.230 nan 0.000 0.434 46 C N 0.892 120.178 119.300 -0.024 0.000 2.973 46 C HA 0.704 5.164 4.460 -0.000 0.000 0.329 46 C C 1.790 176.817 174.990 0.060 0.000 1.327 46 C CA 0.070 59.053 59.018 -0.059 0.000 1.632 46 C CB 1.209 28.830 27.740 -0.199 0.000 2.098 46 C HN 0.801 nan 8.230 nan 0.000 0.469 47 T N -2.989 111.573 114.554 0.014 0.000 3.085 47 T HA 0.030 4.380 4.350 -0.000 0.000 0.263 47 T C 0.781 175.577 174.700 0.160 0.000 1.127 47 T CA 1.504 63.646 62.100 0.070 0.000 1.103 47 T CB -0.800 68.079 68.868 0.018 0.000 0.921 47 T HN 0.960 nan 8.240 nan 0.000 0.510 48 H N 1.033 120.078 119.070 -0.042 0.000 2.862 48 H HA -0.136 4.420 4.556 -0.000 0.000 0.290 48 H C 0.336 175.653 175.328 -0.018 0.000 1.211 48 H CA 1.155 57.184 56.048 -0.031 0.000 1.140 48 H CB -2.178 27.567 29.762 -0.029 0.000 1.341 48 H HN 0.740 nan 8.280 nan 0.000 0.392 49 T N -2.410 112.166 114.554 0.037 0.000 3.266 49 T HA 0.452 4.802 4.350 -0.000 0.000 0.278 49 T C 1.120 175.819 174.700 -0.003 0.000 1.010 49 T CA 0.123 62.237 62.100 0.024 0.000 0.909 49 T CB 0.862 69.741 68.868 0.018 0.000 1.122 49 T HN 0.476 nan 8.240 nan 0.000 0.536 50 G N 1.320 110.105 108.800 -0.025 0.000 2.535 50 G HA2 0.381 4.341 3.960 -0.000 0.000 0.282 50 G HA3 0.381 4.341 3.960 -0.000 0.000 0.282 50 G C 1.220 176.113 174.900 -0.012 0.000 1.350 50 G CA 0.076 45.157 45.100 -0.033 0.000 1.039 50 G HN 0.335 nan 8.290 nan 0.000 0.509 51 T N -3.601 110.945 114.554 -0.013 0.000 2.915 51 T HA 0.182 4.532 4.350 -0.000 0.000 0.269 51 T C 2.002 176.708 174.700 0.011 0.000 1.071 51 T CA 1.434 63.533 62.100 -0.001 0.000 1.132 51 T CB -0.322 68.543 68.868 -0.006 0.000 0.878 51 T HN 2.184 nan 8.240 nan 0.000 0.479 52 G N 0.735 109.542 108.800 0.012 0.000 2.176 52 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 52 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 52 G C -0.030 174.895 174.900 0.041 0.000 0.979 52 G CA 0.179 45.302 45.100 0.039 0.000 0.641 52 G HN 0.717 nan 8.290 nan 0.000 0.530 53 Q N -0.245 119.558 119.800 0.004 0.000 2.454 53 Q HA 0.556 4.896 4.340 -0.000 0.000 0.247 53 Q C 1.847 177.800 176.000 -0.079 0.000 1.028 53 Q CA 0.118 55.896 55.803 -0.042 0.000 0.910 53 Q CB 0.782 29.490 28.738 -0.049 0.000 1.276 53 Q HN 0.558 nan 8.270 nan 0.000 0.489 54 A N 2.834 125.498 122.820 -0.261 0.000 1.858 54 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 54 A C 0.828 178.304 177.584 -0.180 0.000 1.190 54 A CA 1.222 52.972 52.037 -0.477 0.000 0.617 54 A CB 0.030 18.186 19.000 -1.408 0.000 0.827 54 A HN 0.666 nan 8.150 nan 0.000 0.443 55 I N 0.476 120.946 120.570 -0.167 0.000 2.468 55 I HA 0.354 4.524 4.170 -0.000 0.000 0.285 55 I C -0.471 175.642 176.117 -0.006 0.000 1.039 55 I CA -0.360 60.917 61.300 -0.038 0.000 1.074 55 I CB 2.206 40.167 38.000 -0.065 0.000 1.228 55 I HN 0.303 nan 8.210 nan 0.000 0.436 56 T N 1.240 115.835 114.554 0.067 0.000 2.887 56 T HA 0.375 4.725 4.350 -0.000 0.000 0.292 56 T C 0.826 175.621 174.700 0.159 0.000 1.087 56 T CA -0.670 61.479 62.100 0.082 0.000 1.009 56 T CB 1.977 70.887 68.868 0.071 0.000 1.203 56 T HN 0.301 nan 8.240 nan 0.000 0.518 57 V N -1.532 118.459 119.914 0.128 0.000 3.041 57 V HA 0.258 4.378 4.120 -0.000 0.000 0.260 57 V C 0.882 177.154 176.094 0.297 0.000 1.105 57 V CA 1.072 63.471 62.300 0.165 0.000 1.125 57 V CB -1.686 30.184 31.823 0.079 0.000 0.730 57 V HN 1.220 nan 8.190 nan 0.000 0.479 58 T N -3.688 110.978 114.554 0.187 0.000 2.865 58 T HA 0.637 4.987 4.350 -0.000 0.000 0.294 58 T C -3.353 171.209 174.700 -0.231 0.000 1.119 58 T CA -2.290 59.765 62.100 -0.074 0.000 1.007 58 T CB 1.782 70.585 68.868 -0.108 0.000 1.225 58 T HN 0.029 nan 8.240 nan 0.000 0.515 59 P HA 0.270 nan 4.420 nan 0.000 0.267 59 P C -0.030 177.162 177.300 -0.180 0.000 1.205 59 P CA 0.066 62.943 63.100 -0.371 0.000 0.765 59 P CB 0.299 31.734 31.700 -0.442 0.000 0.828 60 E N 1.222 121.363 120.200 -0.099 0.000 2.968 60 E HA 0.199 4.549 4.350 -0.000 0.000 0.202 60 E C 0.049 176.600 176.600 -0.083 0.000 0.979 60 E CA -0.421 55.933 56.400 -0.077 0.000 1.192 60 E CB 0.671 30.354 29.700 -0.029 0.000 1.059 60 E HN 0.411 nan 8.360 nan 0.000 0.470 61 A N 2.205 124.928 122.820 -0.161 0.000 2.540 61 A HA 0.173 4.493 4.320 -0.000 0.000 0.239 61 A C 0.649 178.151 177.584 -0.137 0.000 1.061 61 A CA -0.124 51.798 52.037 -0.191 0.000 0.758 61 A CB -0.036 18.683 19.000 -0.469 0.000 0.991 61 A HN 0.285 nan 8.150 nan 0.000 0.502 62 N N 1.525 120.218 118.700 -0.011 0.000 2.643 62 N HA 0.320 5.060 4.740 -0.000 0.000 0.305 62 N C 0.594 176.195 175.510 0.152 0.000 1.283 62 N CA -0.750 52.332 53.050 0.053 0.000 0.946 62 N CB 0.090 38.613 38.487 0.059 0.000 1.149 62 N HN 0.379 nan 8.380 nan 0.000 0.600 63 M N -0.395 119.287 119.600 0.137 0.000 2.632 63 M HA -0.002 4.478 4.480 -0.000 0.000 0.256 63 M C -0.237 176.129 176.300 0.110 0.000 1.080 63 M CA 0.949 56.330 55.300 0.134 0.000 1.084 63 M CB -0.860 31.777 32.600 0.062 0.000 1.439 63 M HN 0.527 nan 8.290 nan 0.000 0.509 64 D N 0.049 120.515 120.400 0.110 0.000 2.363 64 D HA 0.148 4.788 4.640 -0.000 0.000 0.214 64 D C 0.384 176.742 176.300 0.098 0.000 1.093 64 D CA 0.265 54.320 54.000 0.092 0.000 0.837 64 D CB 0.675 41.532 40.800 0.094 0.000 0.948 64 D HN 0.413 nan 8.370 nan 0.000 0.507 65 Q N -0.190 119.690 119.800 0.133 0.000 2.668 65 Q HA 0.441 4.781 4.340 -0.000 0.000 0.298 65 Q C -0.571 175.514 176.000 0.141 0.000 1.071 65 Q CA -0.855 55.008 55.803 0.099 0.000 0.789 65 Q CB 2.431 31.213 28.738 0.073 0.000 1.497 65 Q HN -0.161 nan 8.270 nan 0.000 0.460 66 E N 0.336 120.573 120.200 0.063 0.000 2.293 66 E HA 0.475 4.825 4.350 -0.000 0.000 0.270 66 E C -1.333 175.175 176.600 -0.153 0.000 0.879 66 E CA -0.484 55.889 56.400 -0.044 0.000 0.756 66 E CB 2.423 32.047 29.700 -0.126 0.000 1.208 66 E HN 0.387 nan 8.360 nan 0.000 0.428 67 S N 1.565 117.087 115.700 -0.297 0.000 2.489 67 S HA 0.655 5.125 4.470 -0.000 0.000 0.291 67 S C -0.789 173.642 174.600 -0.282 0.000 1.151 67 S CA -0.511 57.600 58.200 -0.148 0.000 1.082 67 S CB 0.389 63.506 63.200 -0.139 0.000 1.019 67 S HN 0.268 nan 8.310 nan 0.000 0.492 68 F N 0.528 120.547 119.950 0.115 0.000 2.563 68 F HA 0.563 5.090 4.527 -0.000 0.000 0.316 68 F C 0.945 176.835 175.800 0.150 0.000 1.076 68 F CA -0.824 57.243 58.000 0.112 0.000 0.921 68 F CB 1.366 40.408 39.000 0.070 0.000 1.209 68 F HN 0.656 nan 8.300 nan 0.000 0.462 69 G N 0.681 109.666 108.800 0.308 0.000 2.398 69 G HA2 0.357 4.317 3.960 -0.000 0.000 0.246 69 G HA3 0.357 4.317 3.960 -0.000 0.000 0.246 69 G C 0.899 175.843 174.900 0.073 0.000 1.289 69 G CA 0.010 45.186 45.100 0.126 0.000 0.869 69 G HN 0.962 nan 8.290 nan 0.000 0.543 70 G N 2.165 110.933 108.800 -0.053 0.000 2.491 70 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.218 70 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.218 70 G C 2.060 176.972 174.900 0.020 0.000 1.180 70 G CA 1.648 46.749 45.100 0.001 0.000 0.774 70 G HN 1.017 nan 8.290 nan 0.000 0.562 71 A N 0.597 123.417 122.820 0.001 0.000 1.986 71 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 71 A C 2.676 180.258 177.584 -0.004 0.000 1.171 71 A CA 2.334 54.382 52.037 0.018 0.000 0.640 71 A CB -0.647 18.362 19.000 0.015 0.000 0.811 71 A HN 0.332 nan 8.150 nan 0.000 0.451 72 S N -1.240 114.464 115.700 0.007 0.000 2.400 72 S HA -0.189 4.281 4.470 -0.000 0.000 0.232 72 S C 1.580 176.149 174.600 -0.052 0.000 1.025 72 S CA 1.500 59.698 58.200 -0.002 0.000 0.993 72 S CB -0.524 62.715 63.200 0.065 0.000 0.808 72 S HN 0.743 nan 8.310 nan 0.000 0.478 73 C N 0.259 119.534 119.300 -0.041 0.000 2.791 73 C HA 0.379 4.839 4.460 -0.000 0.000 0.270 73 C C 1.286 176.232 174.990 -0.073 0.000 1.257 73 C CA -1.475 57.492 59.018 -0.085 0.000 1.699 73 C CB -1.415 26.294 27.740 -0.052 0.000 1.904 73 C HN 0.613 nan 8.230 nan 0.000 0.603 74 C N 1.743 121.012 119.300 -0.051 0.000 2.325 74 C HA 0.418 4.878 4.460 -0.000 0.000 0.347 74 C C 1.766 176.638 174.990 -0.198 0.000 1.263 74 C CA -0.550 58.445 59.018 -0.039 0.000 1.806 74 C CB -1.037 26.761 27.740 0.096 0.000 2.405 74 C HN 0.646 nan 8.230 nan 0.000 0.537 75 L N 6.030 127.038 121.223 -0.359 0.000 2.042 75 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 75 L C 1.711 178.184 176.870 -0.663 0.000 1.076 75 L CA 2.237 56.713 54.840 -0.606 0.000 0.749 75 L CB -0.743 40.832 42.059 -0.807 0.000 0.893 75 L HN 0.885 nan 8.230 nan 0.000 0.432 76 Y N -2.021 118.066 120.300 -0.355 0.000 2.200 76 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 76 Y C 2.713 178.356 175.900 -0.428 0.000 1.137 76 Y CA 1.263 59.054 58.100 -0.516 0.000 1.163 76 Y CB -1.311 36.565 38.460 -0.974 0.000 0.988 76 Y HN 0.229 nan 8.280 nan 0.000 0.518 77 C N 0.053 119.266 119.300 -0.145 0.000 2.453 77 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 77 C C 2.715 177.501 174.990 -0.340 0.000 1.262 77 C CA 0.784 59.746 59.018 -0.093 0.000 1.718 77 C CB -0.766 26.990 27.740 0.026 0.000 2.031 77 C HN 0.461 nan 8.230 nan 0.000 0.480 78 R N -0.193 120.109 120.500 -0.330 0.000 2.189 78 R HA -0.072 4.268 4.340 -0.000 0.000 0.223 78 R C 1.701 177.740 176.300 -0.435 0.000 1.092 78 R CA 1.063 56.929 56.100 -0.391 0.000 0.989 78 R CB -0.688 29.437 30.300 -0.292 0.000 0.876 78 R HN 0.530 nan 8.270 nan 0.000 0.457 79 C N -0.498 118.569 119.300 -0.389 0.000 2.697 79 C HA 0.159 4.619 4.460 -0.000 0.000 0.267 79 C C 0.279 175.167 174.990 -0.171 0.000 1.278 79 C CA -0.460 58.386 59.018 -0.287 0.000 1.708 79 C CB -1.092 26.448 27.740 -0.334 0.000 1.860 79 C HN 0.546 nan 8.230 nan 0.000 0.589 80 H N 0.638 119.631 119.070 -0.129 0.000 2.756 80 H HA -0.164 4.392 4.556 -0.000 0.000 0.315 80 H C -0.010 175.259 175.328 -0.098 0.000 1.210 80 H CA 1.490 57.489 56.048 -0.080 0.000 1.150 80 H CB -1.884 27.839 29.762 -0.065 0.000 1.463 80 H HN 0.672 nan 8.280 nan 0.000 0.427 81 I N -3.061 117.470 120.570 -0.065 0.000 3.108 81 I HA 0.553 4.723 4.170 -0.000 0.000 0.312 81 I C 0.177 176.245 176.117 -0.082 0.000 1.095 81 I CA -1.232 60.024 61.300 -0.074 0.000 1.000 81 I CB 1.918 39.847 38.000 -0.118 0.000 1.229 81 I HN -0.283 nan 8.210 nan 0.000 0.454 82 D N 1.383 121.735 120.400 -0.080 0.000 2.423 82 D HA 0.211 4.851 4.640 -0.000 0.000 0.238 82 D C -0.533 175.634 176.300 -0.222 0.000 1.142 82 D CA 0.662 54.599 54.000 -0.104 0.000 0.884 82 D CB 0.396 41.137 40.800 -0.098 0.000 1.199 82 D HN 0.450 nan 8.370 nan 0.000 0.438 83 H N 1.132 119.978 119.070 -0.373 0.000 2.508 83 H HA 0.240 4.796 4.556 -0.000 0.000 0.358 83 H C -1.118 173.899 175.328 -0.518 0.000 1.212 83 H CA -1.183 54.522 56.048 -0.573 0.000 1.356 83 H CB 0.493 29.959 29.762 -0.493 0.000 1.525 83 H HN 0.334 nan 8.280 nan 0.000 0.578 84 P HA 0.023 nan 4.420 nan 0.000 0.206 84 P C -0.322 176.861 177.300 -0.195 0.000 1.136 84 P CA -0.004 62.896 63.100 -0.333 0.000 0.905 84 P CB 0.492 31.963 31.700 -0.381 0.000 0.754 90 C N 2.815 122.080 119.300 -0.059 0.000 2.505 90 C HA 0.477 4.937 4.460 -0.000 0.000 0.342 90 C C 0.041 175.035 174.990 0.006 0.000 1.121 90 C CA -0.114 58.791 59.018 -0.187 0.000 1.306 90 C CB 0.113 27.614 27.740 -0.399 0.000 1.897 90 C HN 0.638 nan 8.230 nan 0.000 0.446 91 D N 3.877 124.299 120.400 0.038 0.000 2.352 91 D HA -0.038 4.602 4.640 -0.000 0.000 0.232 91 D C 1.116 177.439 176.300 0.038 0.000 1.055 91 D CA 0.391 54.411 54.000 0.034 0.000 0.891 91 D CB 0.073 40.892 40.800 0.033 0.000 0.897 91 D HN 0.703 nan 8.370 nan 0.000 0.529 92 L N -0.747 120.510 121.223 0.057 0.000 2.467 92 L HA 0.147 4.487 4.340 -0.000 0.000 0.213 92 L C 1.362 178.229 176.870 -0.005 0.000 1.053 92 L CA -0.337 54.531 54.840 0.047 0.000 0.847 92 L CB 0.002 42.116 42.059 0.093 0.000 1.075 92 L HN -0.169 nan 8.230 nan 0.000 0.479 93 K N 0.945 121.353 120.400 0.014 0.000 2.484 93 K HA 0.099 4.419 4.320 -0.000 0.000 0.280 93 K C 1.009 177.568 176.600 -0.068 0.000 1.013 93 K CA 1.036 57.315 56.287 -0.013 0.000 1.029 93 K CB 0.307 32.829 32.500 0.036 0.000 0.902 93 K HN 0.282 nan 8.250 nan 0.000 0.481 94 G N 2.947 111.674 108.800 -0.122 0.000 2.205 94 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.261 94 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.261 94 G C -0.048 174.689 174.900 -0.272 0.000 0.980 94 G CA 0.617 45.623 45.100 -0.156 0.000 0.632 94 G HN 0.607 nan 8.290 nan 0.000 0.533 95 K N -1.217 118.996 120.400 -0.311 0.000 2.354 95 K HA 0.723 5.043 4.320 -0.000 0.000 0.238 95 K C -0.969 175.234 176.600 -0.662 0.000 1.068 95 K CA -0.905 55.163 56.287 -0.364 0.000 0.925 95 K CB 1.116 33.552 32.500 -0.106 0.000 1.286 95 K HN 0.099 nan 8.250 nan 0.000 0.500 96 Y N -0.197 120.132 120.300 0.048 0.000 2.425 96 Y HA 0.343 4.893 4.550 -0.000 0.000 0.344 96 Y C -0.509 175.448 175.900 0.096 0.000 0.969 96 Y CA -1.092 57.049 58.100 0.069 0.000 1.052 96 Y CB 1.830 40.309 38.460 0.032 0.000 1.215 96 Y HN 0.042 nan 8.280 nan 0.000 0.451 97 V N 3.088 123.166 119.914 0.274 0.000 2.435 97 V HA 0.409 4.529 4.120 -0.000 0.000 0.290 97 V C -0.643 175.654 176.094 0.339 0.000 1.030 97 V CA -0.969 61.512 62.300 0.301 0.000 0.881 97 V CB 1.409 33.428 31.823 0.327 0.000 0.983 97 V HN 0.629 nan 8.190 nan 0.000 0.445 98 Q N 4.194 124.187 119.800 0.322 0.000 2.290 98 Q HA 0.619 4.959 4.340 -0.000 0.000 0.259 98 Q C -0.837 175.360 176.000 0.328 0.000 0.941 98 Q CA -0.037 55.925 55.803 0.264 0.000 0.912 98 Q CB 1.681 30.524 28.738 0.175 0.000 1.244 98 Q HN 0.597 nan 8.270 nan 0.000 0.441 99 I N 4.154 124.800 120.570 0.128 0.000 2.466 99 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 99 I C -2.342 173.602 176.117 -0.287 0.000 1.026 99 I CA -2.568 58.558 61.300 -0.289 0.000 1.078 99 I CB 1.855 39.660 38.000 -0.325 0.000 1.249 99 I HN 0.327 nan 8.210 nan 0.000 0.429 100 P HA 0.010 nan 4.420 nan 0.000 0.261 100 P C 0.958 178.163 177.300 -0.157 0.000 1.173 100 P CA 0.428 63.406 63.100 -0.203 0.000 0.760 100 P CB 0.517 32.092 31.700 -0.208 0.000 0.783 101 T N 1.287 115.825 114.554 -0.028 0.000 2.721 101 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 101 T C 1.661 176.355 174.700 -0.010 0.000 1.038 101 T CA 2.345 64.446 62.100 0.002 0.000 1.145 101 T CB -0.980 67.903 68.868 0.026 0.000 0.858 101 T HN 0.615 nan 8.240 nan 0.000 0.459 102 T N -1.279 113.274 114.554 -0.003 0.000 3.051 102 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 102 T C 1.724 176.420 174.700 -0.006 0.000 1.127 102 T CA 0.901 63.013 62.100 0.020 0.000 1.107 102 T CB -0.660 68.252 68.868 0.074 0.000 0.898 102 T HN 0.484 nan 8.240 nan 0.000 0.517 103 C N 0.840 120.080 119.300 -0.100 0.000 3.385 103 C HA 0.745 5.204 4.460 -0.000 0.000 0.288 103 C C 2.581 177.474 174.990 -0.163 0.000 1.429 103 C CA -0.675 58.269 59.018 -0.123 0.000 1.778 103 C CB -0.842 26.770 27.740 -0.214 0.000 2.503 103 C HN 0.670 nan 8.230 nan 0.000 0.646 104 A N 2.218 124.972 122.820 -0.109 0.000 2.248 104 A HA -0.142 4.178 4.320 -0.000 0.000 0.210 104 A C 1.616 179.201 177.584 0.002 0.000 1.174 104 A CA 1.540 53.563 52.037 -0.023 0.000 0.750 104 A CB -0.802 18.293 19.000 0.159 0.000 0.780 104 A HN 0.861 nan 8.150 nan 0.000 0.478 105 N N -1.513 117.184 118.700 -0.005 0.000 2.461 105 N HA 0.033 4.773 4.740 -0.000 0.000 0.188 105 N C -0.015 175.493 175.510 -0.003 0.000 1.134 105 N CA 0.788 53.846 53.050 0.014 0.000 0.878 105 N CB 0.173 38.674 38.487 0.024 0.000 0.972 105 N HN 0.159 nan 8.380 nan 0.000 0.456 106 D N -0.912 119.467 120.400 -0.035 0.000 2.846 106 D HA 0.246 4.886 4.640 -0.000 0.000 0.279 106 D C -2.176 174.092 176.300 -0.054 0.000 1.222 106 D CA -1.984 52.015 54.000 -0.000 0.000 0.769 106 D CB 0.898 41.735 40.800 0.062 0.000 1.299 106 D HN -0.113 nan 8.370 nan 0.000 0.537 107 P HA -0.120 nan 4.420 nan 0.000 0.217 107 P C 1.659 178.879 177.300 -0.134 0.000 1.150 107 P CA 0.531 63.432 63.100 -0.332 0.000 0.832 107 P CB 0.502 31.698 31.700 -0.839 0.000 0.787 108 V N 0.051 119.893 119.914 -0.119 0.000 2.295 108 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 108 V C 2.581 178.698 176.094 0.039 0.000 1.049 108 V CA 2.593 64.830 62.300 -0.105 0.000 1.024 108 V CB -1.877 29.783 31.823 -0.270 0.000 0.648 108 V HN 0.181 nan 8.190 nan 0.000 0.447 109 G N -1.447 107.494 108.800 0.236 0.000 2.421 109 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 109 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 109 G C 1.550 176.480 174.900 0.050 0.000 1.143 109 G CA 0.677 45.934 45.100 0.261 0.000 0.784 109 G HN 0.476 nan 8.290 nan 0.000 0.541 110 F N 2.636 122.508 119.950 -0.131 0.000 2.134 110 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 110 F C 2.982 178.573 175.800 -0.349 0.000 1.097 110 F CA 2.258 60.085 58.000 -0.289 0.000 1.264 110 F CB -0.247 38.517 39.000 -0.394 0.000 1.001 110 F HN 0.207 nan 8.300 nan 0.000 0.479 111 T N -1.649 112.870 114.554 -0.059 0.000 3.055 111 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 111 T C 1.964 176.659 174.700 -0.009 0.000 1.111 111 T CA 1.171 63.263 62.100 -0.014 0.000 1.118 111 T CB -0.691 68.336 68.868 0.264 0.000 0.909 111 T HN 0.380 nan 8.240 nan 0.000 0.501 112 L N -0.143 121.062 121.223 -0.030 0.000 2.179 112 L HA 0.210 4.550 4.340 -0.000 0.000 0.208 112 L C 3.004 179.843 176.870 -0.052 0.000 1.096 112 L CA 0.898 55.742 54.840 0.008 0.000 0.779 112 L CB -0.230 41.855 42.059 0.042 0.000 0.922 112 L HN 0.156 nan 8.230 nan 0.000 0.443 113 R N -0.750 119.650 120.500 -0.167 0.000 2.300 113 R HA 0.121 4.461 4.340 -0.000 0.000 0.199 113 R C 0.161 176.310 176.300 -0.252 0.000 0.920 113 R CA 0.038 56.026 56.100 -0.187 0.000 1.046 113 R CB 0.114 30.295 30.300 -0.200 0.000 0.984 113 R HN 0.361 nan 8.270 nan 0.000 0.493 114 N N 0.125 118.593 118.700 -0.387 0.000 2.457 114 N HA 0.310 5.050 4.740 -0.000 0.000 0.290 114 N C -0.845 174.750 175.510 0.143 0.000 1.232 114 N CA -0.254 52.611 53.050 -0.309 0.000 0.852 114 N CB 2.193 40.075 38.487 -1.010 0.000 1.313 114 N HN -0.235 nan 8.380 nan 0.000 0.522 115 T N 0.272 115.032 114.554 0.342 0.000 2.861 115 T HA 0.329 4.679 4.350 -0.000 0.000 0.287 115 T C -0.121 174.809 174.700 0.384 0.000 1.003 115 T CA -0.523 61.788 62.100 0.352 0.000 0.977 115 T CB 1.755 70.729 68.868 0.176 0.000 0.996 115 T HN 0.082 nan 8.240 nan 0.000 0.448 116 V N 2.323 122.300 119.914 0.105 0.000 2.488 116 V HA 0.187 4.307 4.120 -0.000 0.000 0.277 116 V C 1.041 177.118 176.094 -0.029 0.000 1.046 116 V CA -0.938 61.269 62.300 -0.155 0.000 0.986 116 V CB 0.879 32.488 31.823 -0.357 0.000 0.989 116 V HN 1.138 nan 8.190 nan 0.000 0.475 117 C N 5.576 124.872 119.300 -0.007 0.000 2.648 117 C HA 0.169 4.629 4.460 -0.000 0.000 0.419 117 C C 2.245 177.225 174.990 -0.017 0.000 1.352 117 C CA 0.473 59.499 59.018 0.014 0.000 1.816 117 C CB 0.092 27.851 27.740 0.032 0.000 2.598 117 C HN 1.130 nan 8.230 nan 0.000 0.598 118 T N 2.859 117.409 114.554 -0.006 0.000 2.915 118 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 118 T C 1.451 176.144 174.700 -0.011 0.000 1.071 118 T CA 1.740 63.833 62.100 -0.012 0.000 1.132 118 T CB -0.230 68.636 68.868 -0.003 0.000 0.878 118 T HN 0.600 nan 8.240 nan 0.000 0.479 119 V N 1.602 121.514 119.914 -0.004 0.000 2.300 119 V HA -0.058 4.062 4.120 -0.000 0.000 0.241 119 V C 3.139 179.230 176.094 -0.005 0.000 1.034 119 V CA 1.575 63.874 62.300 -0.002 0.000 1.021 119 V CB -0.390 31.436 31.823 0.006 0.000 0.662 119 V HN 0.895 nan 8.190 nan 0.000 0.458 120 C N -0.314 118.984 119.300 -0.003 0.000 2.799 120 C HA 0.586 5.046 4.460 -0.000 0.000 0.267 120 C C 1.949 176.926 174.990 -0.022 0.000 1.257 120 C CA -0.139 58.876 59.018 -0.004 0.000 1.702 120 C CB -0.402 27.345 27.740 0.011 0.000 1.934 120 C HN 0.942 nan 8.230 nan 0.000 0.594 121 G N 1.032 109.806 108.800 -0.043 0.000 2.148 121 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 121 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 121 G C -0.123 174.697 174.900 -0.134 0.000 0.981 121 G CA 0.810 45.856 45.100 -0.090 0.000 0.670 121 G HN 0.633 nan 8.290 nan 0.000 0.528 122 M N -1.194 118.362 119.600 -0.074 0.000 2.654 122 M HA 0.538 5.018 4.480 -0.000 0.000 0.310 122 M C 0.061 176.375 176.300 0.023 0.000 1.211 122 M CA -0.976 54.297 55.300 -0.046 0.000 0.947 122 M CB 1.196 33.834 32.600 0.063 0.000 1.647 122 M HN 0.162 nan 8.290 nan 0.000 0.481 123 W N 1.676 123.084 121.300 0.178 0.000 2.264 123 W HA 0.121 4.781 4.660 -0.000 0.000 0.331 123 W C 0.250 176.900 176.519 0.219 0.000 1.364 123 W CA -0.177 57.305 57.345 0.228 0.000 1.253 123 W CB 0.079 29.761 29.460 0.370 0.000 1.215 123 W HN 0.384 nan 8.180 nan 0.000 0.561 124 K N 2.109 122.769 120.400 0.432 0.000 2.447 124 K HA 0.262 4.582 4.320 -0.000 0.000 0.281 124 K C 0.976 177.729 176.600 0.255 0.000 1.031 124 K CA 1.472 57.915 56.287 0.259 0.000 1.019 124 K CB 0.304 32.916 32.500 0.187 0.000 0.918 124 K HN 0.687 nan 8.250 nan 0.000 0.476 125 G N 3.004 111.875 108.800 0.119 0.000 2.217 125 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 125 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 125 G C -0.333 174.382 174.900 -0.309 0.000 0.990 125 G CA 0.113 45.157 45.100 -0.094 0.000 0.627 125 G HN 0.564 nan 8.290 nan 0.000 0.522 126 Y N -0.290 120.133 120.300 0.205 0.000 2.512 126 Y HA 0.511 5.061 4.550 -0.000 0.000 0.326 126 Y C 1.233 177.273 175.900 0.233 0.000 1.008 126 Y CA -0.086 58.147 58.100 0.222 0.000 1.139 126 Y CB 1.105 39.744 38.460 0.299 0.000 1.137 126 Y HN 0.930 nan 8.280 nan 0.000 0.630 127 G N -0.882 108.068 108.800 0.250 0.000 2.796 127 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.198 127 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.198 127 G C 0.133 175.119 174.900 0.143 0.000 1.062 127 G CA -0.386 44.835 45.100 0.203 0.000 0.752 127 G HN 0.490 nan 8.290 nan 0.000 0.487 128 C N 2.999 122.391 119.300 0.155 0.000 2.596 128 C HA 0.528 4.988 4.460 -0.000 0.000 0.414 128 C C 1.777 176.809 174.990 0.070 0.000 1.396 128 C CA 1.080 60.160 59.018 0.103 0.000 1.698 128 C CB -1.315 26.492 27.740 0.111 0.000 2.572 128 C HN 1.711 nan 8.230 nan 0.000 0.604 129 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 63.219 63.200 0.031 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517