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_I 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 0.000 177.597 177.584 0.022 0.000 1.274 9 A CA 0.000 52.060 52.037 0.038 0.000 0.836 9 A CB 0.000 19.033 19.000 0.055 0.000 0.831 10 N N 1.317 120.025 118.700 0.014 0.000 2.142 10 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 10 N C 1.721 177.215 175.510 -0.028 0.000 1.023 10 N CA 1.752 54.794 53.050 -0.014 0.000 0.852 10 N CB -0.297 38.181 38.487 -0.015 0.000 0.998 10 N HN 0.461 nan 8.380 nan 0.000 0.424 11 S N 0.088 115.787 115.700 -0.002 0.000 2.382 11 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 11 S C 1.942 176.552 174.600 0.017 0.000 1.027 11 S CA 1.232 59.438 58.200 0.011 0.000 0.991 11 S CB -0.279 62.938 63.200 0.029 0.000 0.823 11 S HN 0.429 nan 8.310 nan 0.000 0.469 12 T N 1.750 116.310 114.554 0.010 0.000 2.857 12 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 12 T C 1.931 176.626 174.700 -0.008 0.000 1.048 12 T CA 1.115 63.225 62.100 0.016 0.000 1.139 12 T CB -0.257 68.617 68.868 0.010 0.000 0.874 12 T HN 0.226 nan 8.240 nan 0.000 0.455 13 V N 1.502 121.360 119.914 -0.094 0.000 2.323 13 V HA -0.041 4.079 4.120 -0.000 0.000 0.244 13 V C 2.464 178.497 176.094 -0.101 0.000 1.041 13 V CA 1.282 63.448 62.300 -0.224 0.000 1.025 13 V CB -0.750 30.806 31.823 -0.445 0.000 0.656 13 V HN 0.400 nan 8.190 nan 0.000 0.451 14 L N 0.089 121.245 121.223 -0.113 0.000 2.083 14 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 14 L C 2.739 179.563 176.870 -0.077 0.000 1.083 14 L CA 1.724 56.480 54.840 -0.139 0.000 0.752 14 L CB -0.640 41.335 42.059 -0.141 0.000 0.899 14 L HN 0.370 nan 8.230 nan 0.000 0.433 15 S N -0.162 115.558 115.700 0.033 0.000 2.356 15 S HA -0.236 4.234 4.470 -0.000 0.000 0.223 15 S C 1.983 176.720 174.600 0.228 0.000 1.032 15 S CA 1.362 59.657 58.200 0.158 0.000 1.005 15 S CB -0.350 62.972 63.200 0.205 0.000 0.867 15 S HN 0.426 nan 8.310 nan 0.000 0.449 16 F N 1.863 121.832 119.950 0.031 0.000 2.126 16 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 16 F C 2.362 178.168 175.800 0.011 0.000 1.096 16 F CA 1.461 59.484 58.000 0.039 0.000 1.255 16 F CB -0.972 38.015 39.000 -0.022 0.000 0.997 16 F HN 0.334 nan 8.300 nan 0.000 0.479 17 C N 0.433 119.589 119.300 -0.239 0.000 2.475 17 C HA 0.121 4.581 4.460 -0.000 0.000 0.279 17 C C 3.152 177.935 174.990 -0.345 0.000 1.322 17 C CA 0.780 59.570 59.018 -0.380 0.000 1.734 17 C CB -1.765 25.817 27.740 -0.263 0.000 2.005 17 C HN 0.616 nan 8.230 nan 0.000 0.495 18 A N -0.000 122.609 122.820 -0.351 0.000 1.978 18 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 18 A C 1.610 178.808 177.584 -0.643 0.000 1.170 18 A CA 1.524 53.252 52.037 -0.516 0.000 0.636 18 A CB -0.692 17.919 19.000 -0.648 0.000 0.810 18 A HN 0.626 nan 8.150 nan 0.000 0.448 19 F N -0.444 119.435 119.950 -0.120 0.000 2.727 19 F HA 0.437 4.964 4.527 -0.000 0.000 0.302 19 F C 1.407 177.133 175.800 -0.123 0.000 1.097 19 F CA -0.033 57.913 58.000 -0.090 0.000 1.330 19 F CB 0.071 39.041 39.000 -0.051 0.000 1.084 19 F HN 0.186 nan 8.300 nan 0.000 0.578 20 A N 0.495 123.244 122.820 -0.119 0.000 2.386 20 A HA 0.341 4.661 4.320 -0.000 0.000 0.248 20 A C 1.500 179.033 177.584 -0.086 0.000 1.082 20 A CA 0.016 51.961 52.037 -0.153 0.000 0.789 20 A CB 0.407 19.211 19.000 -0.327 0.000 1.025 20 A HN 0.243 nan 8.150 nan 0.000 0.490 21 V N -1.293 118.590 119.914 -0.051 0.000 2.913 21 V HA 0.037 4.157 4.120 -0.000 0.000 0.260 21 V C 0.464 176.540 176.094 -0.030 0.000 1.098 21 V CA 1.909 64.193 62.300 -0.027 0.000 1.121 21 V CB -0.554 31.263 31.823 -0.011 0.000 0.714 21 V HN 0.759 nan 8.190 nan 0.000 0.487 22 D N 0.113 120.485 120.400 -0.046 0.000 2.363 22 D HA 0.350 4.990 4.640 -0.000 0.000 0.258 22 D C -2.084 174.182 176.300 -0.055 0.000 1.259 22 D CA -1.922 52.063 54.000 -0.026 0.000 0.921 22 D CB 1.944 42.737 40.800 -0.011 0.000 1.201 22 D HN 0.089 nan 8.370 nan 0.000 0.524 23 P HA -0.121 nan 4.420 nan 0.000 0.216 23 P C 1.206 178.436 177.300 -0.117 0.000 1.153 23 P CA 1.416 64.430 63.100 -0.144 0.000 0.858 23 P CB 0.348 31.938 31.700 -0.184 0.000 0.789 24 A N -0.107 122.684 122.820 -0.048 0.000 1.902 24 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 24 A C 2.291 179.901 177.584 0.043 0.000 1.181 24 A CA 1.854 53.892 52.037 0.000 0.000 0.623 24 A CB -1.203 17.835 19.000 0.064 0.000 0.818 24 A HN 0.136 nan 8.150 nan 0.000 0.443 25 K N -0.341 120.073 120.400 0.024 0.000 2.148 25 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 25 K C 2.085 178.711 176.600 0.044 0.000 1.050 25 K CA 1.056 57.360 56.287 0.028 0.000 0.942 25 K CB -0.279 32.231 32.500 0.017 0.000 0.724 25 K HN 0.378 nan 8.250 nan 0.000 0.446 26 A N 0.399 123.220 122.820 0.002 0.000 1.898 26 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 26 A C 2.019 179.732 177.584 0.215 0.000 1.181 26 A CA 1.233 53.275 52.037 0.009 0.000 0.620 26 A CB -0.845 17.938 19.000 -0.363 0.000 0.819 26 A HN 0.531 nan 8.150 nan 0.000 0.442 27 Y N 0.772 121.083 120.300 0.018 0.000 2.181 27 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 27 Y C 2.320 178.319 175.900 0.165 0.000 1.146 27 Y CA 2.018 60.174 58.100 0.095 0.000 1.164 27 Y CB -0.339 38.105 38.460 -0.027 0.000 0.982 27 Y HN 0.357 nan 8.280 nan 0.000 0.515 28 K N -0.084 120.339 120.400 0.038 0.000 2.032 28 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 28 K C 1.573 178.156 176.600 -0.027 0.000 1.048 28 K CA 2.046 58.299 56.287 -0.058 0.000 0.927 28 K CB -0.247 32.249 32.500 -0.006 0.000 0.712 28 K HN 0.263 nan 8.250 nan 0.000 0.441 29 D N -0.342 120.098 120.400 0.068 0.000 2.144 29 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 29 D C 1.699 178.056 176.300 0.095 0.000 0.978 29 D CA 0.929 54.980 54.000 0.084 0.000 0.833 29 D CB -0.400 40.486 40.800 0.143 0.000 0.961 29 D HN 0.326 nan 8.370 nan 0.000 0.470 30 Y N 1.513 121.843 120.300 0.050 0.000 2.165 30 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 30 Y C 2.085 177.924 175.900 -0.103 0.000 1.155 30 Y CA 1.365 59.471 58.100 0.011 0.000 1.164 30 Y CB -0.431 38.104 38.460 0.126 0.000 0.978 30 Y HN -0.090 nan 8.280 nan 0.000 0.513 31 L N -0.113 120.952 121.223 -0.263 0.000 2.056 31 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 31 L C 2.794 179.498 176.870 -0.277 0.000 1.078 31 L CA 1.144 55.749 54.840 -0.392 0.000 0.749 31 L CB -0.997 40.830 42.059 -0.388 0.000 0.901 31 L HN 0.357 nan 8.230 nan 0.000 0.433 32 A N -0.836 121.877 122.820 -0.178 0.000 2.019 32 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 32 A C 2.269 179.776 177.584 -0.127 0.000 1.164 32 A CA 1.707 53.671 52.037 -0.123 0.000 0.644 32 A CB -0.386 18.570 19.000 -0.073 0.000 0.805 32 A HN 0.391 nan 8.150 nan 0.000 0.449 33 S N -1.376 114.229 115.700 -0.159 0.000 2.631 33 S HA 0.366 4.836 4.470 -0.000 0.000 0.217 33 S C 1.312 175.789 174.600 -0.204 0.000 0.958 33 S CA 0.696 58.807 58.200 -0.149 0.000 0.920 33 S CB -0.007 63.115 63.200 -0.131 0.000 0.776 33 S HN 1.579 nan 8.310 nan 0.000 0.517 34 G N 1.277 109.926 108.800 -0.252 0.000 2.141 34 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.231 34 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.231 34 G C 0.325 175.003 174.900 -0.370 0.000 0.984 34 G CA -0.381 44.570 45.100 -0.248 0.000 0.660 34 G HN 0.802 nan 8.290 nan 0.000 0.525 35 G N -0.610 107.757 108.800 -0.721 0.000 2.554 35 G HA2 0.446 4.406 3.960 -0.000 0.000 0.238 35 G HA3 0.446 4.406 3.960 -0.000 0.000 0.238 35 G C 0.240 174.818 174.900 -0.536 0.000 1.259 35 G CA 0.557 44.962 45.100 -1.158 0.000 0.843 35 G HN 0.713 nan 8.290 nan 0.000 0.582 36 Q N 1.401 121.138 119.800 -0.106 0.000 2.314 36 Q HA 0.242 4.582 4.340 -0.000 0.000 0.258 36 Q C -2.171 173.983 176.000 0.257 0.000 0.954 36 Q CA -1.452 54.395 55.803 0.073 0.000 0.890 36 Q CB 0.890 29.693 28.738 0.108 0.000 1.210 36 Q HN 0.202 nan 8.270 nan 0.000 0.410 37 P HA -0.021 nan 4.420 nan 0.000 0.268 37 P C -0.597 176.857 177.300 0.256 0.000 1.208 37 P CA 0.219 63.487 63.100 0.280 0.000 0.777 37 P CB 0.440 32.232 31.700 0.154 0.000 0.875 38 I N 1.132 121.855 120.570 0.255 0.000 2.752 38 I HA 0.046 4.216 4.170 -0.000 0.000 0.287 38 I C 1.422 177.553 176.117 0.024 0.000 1.188 38 I CA 0.828 62.162 61.300 0.055 0.000 1.427 38 I CB 0.288 38.203 38.000 -0.142 0.000 1.365 38 I HN 0.473 nan 8.210 nan 0.000 0.585 39 T N 1.103 115.667 114.554 0.016 0.000 2.768 39 T HA 0.410 4.760 4.350 -0.000 0.000 0.268 39 T C 0.350 175.057 174.700 0.011 0.000 0.969 39 T CA -0.716 61.397 62.100 0.022 0.000 1.008 39 T CB 1.204 70.098 68.868 0.042 0.000 1.371 39 T HN 0.580 nan 8.240 nan 0.000 0.587 40 N N -0.933 117.790 118.700 0.038 0.000 2.776 40 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 40 N C -0.337 175.204 175.510 0.051 0.000 1.111 40 N CA 0.339 53.416 53.050 0.045 0.000 0.711 40 N CB -2.457 36.047 38.487 0.028 0.000 1.065 40 N HN 0.772 nan 8.380 nan 0.000 0.556 41 C N 0.049 119.389 119.300 0.068 0.000 2.595 41 C HA 0.575 5.035 4.460 -0.000 0.000 0.384 41 C C 1.453 176.580 174.990 0.229 0.000 1.289 41 C CA -0.976 58.099 59.018 0.094 0.000 2.372 41 C CB 0.864 28.585 27.740 -0.032 0.000 2.593 41 C HN 0.273 nan 8.230 nan 0.000 0.639 42 V N 0.683 120.746 119.914 0.248 0.000 2.481 42 V HA 0.575 4.695 4.120 -0.000 0.000 0.286 42 V C -0.401 175.837 176.094 0.240 0.000 1.042 42 V CA -0.546 61.878 62.300 0.207 0.000 0.928 42 V CB 0.929 32.832 31.823 0.134 0.000 0.986 42 V HN 0.841 nan 8.190 nan 0.000 0.462 43 K N 4.125 124.570 120.400 0.074 0.000 2.203 43 K HA 0.655 4.975 4.320 -0.000 0.000 0.251 43 K C -0.827 175.729 176.600 -0.073 0.000 0.944 43 K CA -1.004 55.194 56.287 -0.148 0.000 0.829 43 K CB 1.725 34.064 32.500 -0.268 0.000 1.125 43 K HN 0.685 nan 8.250 nan 0.000 0.430 44 M N 3.091 122.625 119.600 -0.110 0.000 2.367 44 M HA 0.274 4.754 4.480 -0.000 0.000 0.339 44 M C -0.476 175.772 176.300 -0.087 0.000 1.177 44 M CA -1.136 54.123 55.300 -0.070 0.000 1.068 44 M CB 0.533 33.076 32.600 -0.096 0.000 1.602 44 M HN 0.351 nan 8.290 nan 0.000 0.457 45 L N 4.806 125.992 121.223 -0.060 0.000 2.259 45 L HA 0.515 4.855 4.340 -0.000 0.000 0.288 45 L C -0.546 176.286 176.870 -0.064 0.000 1.051 45 L CA -0.178 54.641 54.840 -0.035 0.000 0.824 45 L CB 0.010 42.058 42.059 -0.018 0.000 1.206 45 L HN 0.968 nan 8.230 nan 0.000 0.429 46 C N 0.959 120.211 119.300 -0.079 0.000 3.161 46 C HA 0.687 5.147 4.460 -0.000 0.000 0.330 46 C C 1.813 176.775 174.990 -0.046 0.000 1.396 46 C CA 0.107 59.044 59.018 -0.135 0.000 1.536 46 C CB 1.227 28.801 27.740 -0.278 0.000 1.978 46 C HN 0.835 nan 8.230 nan 0.000 0.454 47 T N -3.002 111.516 114.554 -0.060 0.000 2.951 47 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 47 T C 0.793 175.567 174.700 0.124 0.000 1.073 47 T CA 1.861 63.979 62.100 0.029 0.000 1.134 47 T CB -0.675 68.189 68.868 -0.006 0.000 0.884 47 T HN 1.016 nan 8.240 nan 0.000 0.479 48 H N 0.805 119.851 119.070 -0.041 0.000 2.941 48 H HA -0.119 4.437 4.556 -0.000 0.000 0.279 48 H C 0.453 175.769 175.328 -0.020 0.000 1.247 48 H CA 1.126 57.155 56.048 -0.031 0.000 1.129 48 H CB -2.285 27.460 29.762 -0.029 0.000 1.313 48 H HN 0.736 nan 8.280 nan 0.000 0.384 49 T N -2.272 112.290 114.554 0.014 0.000 3.215 49 T HA 0.430 4.780 4.350 -0.000 0.000 0.271 49 T C 1.248 175.941 174.700 -0.011 0.000 1.012 49 T CA 0.195 62.303 62.100 0.012 0.000 0.899 49 T CB 0.843 69.713 68.868 0.004 0.000 1.089 49 T HN 0.490 nan 8.240 nan 0.000 0.552 50 G N 1.401 110.182 108.800 -0.032 0.000 2.588 50 G HA2 0.356 4.316 3.960 -0.000 0.000 0.278 50 G HA3 0.356 4.316 3.960 -0.000 0.000 0.278 50 G C 1.180 176.075 174.900 -0.009 0.000 1.307 50 G CA 0.093 45.172 45.100 -0.036 0.000 1.016 50 G HN 0.350 nan 8.290 nan 0.000 0.503 51 T N -3.639 110.910 114.554 -0.009 0.000 3.035 51 T HA 0.221 4.571 4.350 -0.000 0.000 0.268 51 T C 1.978 176.688 174.700 0.017 0.000 1.109 51 T CA 1.222 63.324 62.100 0.003 0.000 1.119 51 T CB -0.205 68.662 68.868 -0.002 0.000 0.900 51 T HN 2.149 nan 8.240 nan 0.000 0.503 52 G N 1.015 109.828 108.800 0.022 0.000 2.184 52 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 52 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 52 G C -0.023 174.905 174.900 0.046 0.000 0.975 52 G CA 0.190 45.320 45.100 0.049 0.000 0.642 52 G HN 0.702 nan 8.290 nan 0.000 0.536 53 Q N -0.385 119.421 119.800 0.011 0.000 2.421 53 Q HA 0.538 4.878 4.340 -0.000 0.000 0.255 53 Q C 1.805 177.769 176.000 -0.059 0.000 1.013 53 Q CA 0.160 55.942 55.803 -0.035 0.000 0.895 53 Q CB 0.821 29.533 28.738 -0.044 0.000 1.271 53 Q HN 0.528 nan 8.270 nan 0.000 0.460 54 A N 2.807 125.489 122.820 -0.230 0.000 1.858 54 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 54 A C 0.930 178.444 177.584 -0.118 0.000 1.190 54 A CA 1.219 53.019 52.037 -0.396 0.000 0.617 54 A CB 0.060 18.290 19.000 -1.284 0.000 0.827 54 A HN 0.667 nan 8.150 nan 0.000 0.443 55 I N 0.228 120.726 120.570 -0.121 0.000 2.468 55 I HA 0.372 4.542 4.170 -0.000 0.000 0.285 55 I C -0.486 175.640 176.117 0.016 0.000 1.039 55 I CA -0.320 60.977 61.300 -0.005 0.000 1.074 55 I CB 2.363 40.343 38.000 -0.034 0.000 1.228 55 I HN 0.282 nan 8.210 nan 0.000 0.436 56 T N 1.217 115.823 114.554 0.086 0.000 2.865 56 T HA 0.367 4.717 4.350 -0.000 0.000 0.294 56 T C 0.756 175.560 174.700 0.174 0.000 1.119 56 T CA -0.644 61.514 62.100 0.096 0.000 1.007 56 T CB 1.895 70.812 68.868 0.082 0.000 1.225 56 T HN 0.304 nan 8.240 nan 0.000 0.515 57 V N -1.475 118.521 119.914 0.136 0.000 3.041 57 V HA 0.276 4.396 4.120 -0.000 0.000 0.260 57 V C 0.846 177.116 176.094 0.292 0.000 1.105 57 V CA 1.123 63.528 62.300 0.175 0.000 1.125 57 V CB -1.651 30.224 31.823 0.086 0.000 0.730 57 V HN 1.252 nan 8.190 nan 0.000 0.479 58 T N -3.869 110.787 114.554 0.169 0.000 2.883 58 T HA 0.623 4.973 4.350 -0.000 0.000 0.296 58 T C -3.369 171.173 174.700 -0.264 0.000 1.117 58 T CA -2.207 59.821 62.100 -0.121 0.000 1.006 58 T CB 1.799 70.594 68.868 -0.123 0.000 1.191 58 T HN 0.017 nan 8.240 nan 0.000 0.508 59 P HA 0.243 nan 4.420 nan 0.000 0.264 59 P C -0.075 177.107 177.300 -0.197 0.000 1.193 59 P CA 0.131 62.992 63.100 -0.398 0.000 0.763 59 P CB 0.267 31.682 31.700 -0.475 0.000 0.810 60 E N 1.278 121.415 120.200 -0.105 0.000 3.191 60 E HA 0.216 4.566 4.350 -0.000 0.000 0.192 60 E C -0.178 176.383 176.600 -0.064 0.000 0.972 60 E CA -0.386 55.969 56.400 -0.074 0.000 1.266 60 E CB 0.736 30.422 29.700 -0.023 0.000 1.076 60 E HN 0.391 nan 8.360 nan 0.000 0.462 61 A N 1.941 124.679 122.820 -0.136 0.000 2.477 61 A HA 0.287 4.607 4.320 -0.000 0.000 0.246 61 A C 0.642 178.193 177.584 -0.055 0.000 1.078 61 A CA -0.269 51.703 52.037 -0.109 0.000 0.770 61 A CB 0.081 18.915 19.000 -0.277 0.000 1.011 61 A HN 0.288 nan 8.150 nan 0.000 0.494 62 N N 1.568 120.309 118.700 0.068 0.000 2.593 62 N HA 0.293 5.033 4.740 -0.000 0.000 0.304 62 N C 0.868 176.502 175.510 0.207 0.000 1.296 62 N CA -0.607 52.505 53.050 0.103 0.000 0.950 62 N CB 0.103 38.636 38.487 0.077 0.000 1.127 62 N HN 0.513 nan 8.380 nan 0.000 0.587 63 M N -0.853 118.826 119.600 0.133 0.000 2.202 63 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 63 M C -0.365 175.959 176.300 0.040 0.000 1.063 63 M CA 1.557 56.900 55.300 0.072 0.000 1.097 63 M CB -0.225 32.394 32.600 0.031 0.000 1.382 63 M HN 0.473 nan 8.290 nan 0.000 0.413 64 D N 0.543 120.985 120.400 0.070 0.000 2.615 64 D HA 0.196 4.836 4.640 -0.000 0.000 0.236 64 D C -0.275 176.066 176.300 0.068 0.000 1.233 64 D CA 0.210 54.242 54.000 0.054 0.000 0.829 64 D CB 0.361 41.196 40.800 0.059 0.000 1.024 64 D HN 0.430 nan 8.370 nan 0.000 0.490 65 Q N 0.046 119.910 119.800 0.107 0.000 2.501 65 Q HA 0.368 4.708 4.340 -0.000 0.000 0.288 65 Q C -0.739 175.342 176.000 0.134 0.000 1.051 65 Q CA -0.906 54.955 55.803 0.097 0.000 0.788 65 Q CB 2.486 31.289 28.738 0.108 0.000 1.469 65 Q HN -0.112 nan 8.270 nan 0.000 0.416 66 E N 0.521 120.764 120.200 0.072 0.000 2.227 66 E HA 0.488 4.838 4.350 -0.000 0.000 0.268 66 E C -1.142 175.405 176.600 -0.090 0.000 0.907 66 E CA -0.583 55.790 56.400 -0.045 0.000 0.786 66 E CB 2.204 31.762 29.700 -0.236 0.000 1.191 66 E HN 0.342 nan 8.360 nan 0.000 0.411 67 S N 1.688 117.264 115.700 -0.207 0.000 2.437 67 S HA 0.588 5.058 4.470 -0.000 0.000 0.305 67 S C -0.804 173.705 174.600 -0.152 0.000 1.109 67 S CA -0.523 57.637 58.200 -0.067 0.000 1.099 67 S CB 0.139 63.287 63.200 -0.087 0.000 1.004 67 S HN 0.252 nan 8.310 nan 0.000 0.475 68 F N 0.844 120.876 119.950 0.135 0.000 2.556 68 F HA 0.601 5.128 4.527 -0.000 0.000 0.327 68 F C 1.087 176.980 175.800 0.154 0.000 1.059 68 F CA -0.838 57.236 58.000 0.123 0.000 0.953 68 F CB 1.094 40.139 39.000 0.076 0.000 1.227 68 F HN 0.601 nan 8.300 nan 0.000 0.478 69 G N 0.440 109.429 108.800 0.315 0.000 2.378 69 G HA2 0.369 4.328 3.960 -0.000 0.000 0.255 69 G HA3 0.369 4.328 3.960 -0.000 0.000 0.255 69 G C 0.869 175.800 174.900 0.051 0.000 1.270 69 G CA -0.044 45.119 45.100 0.105 0.000 0.876 69 G HN 0.941 nan 8.290 nan 0.000 0.521 70 G N 2.148 110.896 108.800 -0.087 0.000 2.480 70 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.216 70 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.216 70 G C 2.045 176.953 174.900 0.014 0.000 1.200 70 G CA 1.654 46.742 45.100 -0.020 0.000 0.782 70 G HN 1.000 nan 8.290 nan 0.000 0.554 71 A N 0.254 123.074 122.820 -0.000 0.000 1.978 71 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 71 A C 2.640 180.223 177.584 -0.001 0.000 1.170 71 A CA 2.247 54.299 52.037 0.025 0.000 0.636 71 A CB -0.682 18.335 19.000 0.029 0.000 0.810 71 A HN 0.335 nan 8.150 nan 0.000 0.448 72 S N -1.419 114.284 115.700 0.005 0.000 2.400 72 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 72 S C 1.463 176.030 174.600 -0.055 0.000 1.025 72 S CA 1.505 59.702 58.200 -0.005 0.000 0.993 72 S CB -0.467 62.767 63.200 0.057 0.000 0.808 72 S HN 0.743 nan 8.310 nan 0.000 0.478 73 C N 0.121 119.389 119.300 -0.052 0.000 2.906 73 C HA 0.441 4.901 4.460 -0.000 0.000 0.274 73 C C 1.081 176.018 174.990 -0.087 0.000 1.257 73 C CA -1.571 57.379 59.018 -0.113 0.000 1.695 73 C CB -1.687 25.977 27.740 -0.126 0.000 1.958 73 C HN 0.590 nan 8.230 nan 0.000 0.619 74 C N 1.887 121.154 119.300 -0.056 0.000 2.394 74 C HA 0.403 4.863 4.460 -0.000 0.000 0.362 74 C C 1.826 176.701 174.990 -0.192 0.000 1.268 74 C CA -0.458 58.538 59.018 -0.037 0.000 1.828 74 C CB -1.045 26.749 27.740 0.091 0.000 2.442 74 C HN 0.673 nan 8.230 nan 0.000 0.549 75 L N 6.106 127.126 121.223 -0.338 0.000 2.046 75 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 75 L C 1.717 178.203 176.870 -0.639 0.000 1.077 75 L CA 2.200 56.695 54.840 -0.576 0.000 0.747 75 L CB -0.765 40.831 42.059 -0.770 0.000 0.896 75 L HN 0.876 nan 8.230 nan 0.000 0.432 76 Y N -1.775 118.317 120.300 -0.347 0.000 2.242 76 Y HA -0.206 4.344 4.550 -0.000 0.000 0.291 76 Y C 2.697 178.319 175.900 -0.464 0.000 1.137 76 Y CA 1.274 59.059 58.100 -0.525 0.000 1.181 76 Y CB -1.218 36.668 38.460 -0.956 0.000 0.989 76 Y HN 0.253 nan 8.280 nan 0.000 0.527 77 C N -0.265 118.933 119.300 -0.170 0.000 2.457 77 C HA -0.085 4.375 4.460 -0.000 0.000 0.278 77 C C 2.693 177.478 174.990 -0.343 0.000 1.309 77 C CA 0.553 59.512 59.018 -0.098 0.000 1.735 77 C CB -0.693 27.075 27.740 0.047 0.000 1.992 77 C HN 0.449 nan 8.230 nan 0.000 0.493 78 R N -0.107 120.185 120.500 -0.347 0.000 2.148 78 R HA -0.055 4.285 4.340 -0.000 0.000 0.227 78 R C 1.771 177.767 176.300 -0.505 0.000 1.103 78 R CA 1.075 56.926 56.100 -0.416 0.000 0.983 78 R CB -0.785 29.329 30.300 -0.309 0.000 0.874 78 R HN 0.507 nan 8.270 nan 0.000 0.451 79 C N -0.433 118.608 119.300 -0.432 0.000 2.618 79 C HA 0.137 4.597 4.460 -0.000 0.000 0.264 79 C C 0.329 175.192 174.990 -0.211 0.000 1.334 79 C CA -0.398 58.426 59.018 -0.323 0.000 1.731 79 C CB -1.113 26.420 27.740 -0.346 0.000 1.852 79 C HN 0.554 nan 8.230 nan 0.000 0.566 80 H N 0.353 119.345 119.070 -0.131 0.000 2.791 80 H HA -0.161 4.395 4.556 -0.000 0.000 0.302 80 H C 0.063 175.333 175.328 -0.098 0.000 1.198 80 H CA 1.493 57.494 56.048 -0.079 0.000 1.145 80 H CB -2.030 27.697 29.762 -0.059 0.000 1.385 80 H HN 0.644 nan 8.280 nan 0.000 0.409 81 I N -2.863 117.660 120.570 -0.079 0.000 3.067 81 I HA 0.512 4.682 4.170 -0.000 0.000 0.312 81 I C 0.325 176.372 176.117 -0.116 0.000 1.073 81 I CA -1.193 60.054 61.300 -0.088 0.000 1.016 81 I CB 1.783 39.704 38.000 -0.132 0.000 1.227 81 I HN -0.315 nan 8.210 nan 0.000 0.456 82 D N 1.258 121.600 120.400 -0.097 0.000 2.378 82 D HA 0.167 4.807 4.640 -0.000 0.000 0.238 82 D C -0.488 175.643 176.300 -0.282 0.000 1.180 82 D CA 0.543 54.472 54.000 -0.118 0.000 0.895 82 D CB 0.337 41.080 40.800 -0.094 0.000 1.192 82 D HN 0.483 nan 8.370 nan 0.000 0.438 83 H N 0.256 119.059 119.070 -0.445 0.000 2.472 83 H HA 0.281 4.837 4.556 -0.000 0.000 0.335 83 H C -1.286 173.710 175.328 -0.554 0.000 1.136 83 H CA -1.389 54.270 56.048 -0.649 0.000 1.264 83 H CB 0.861 30.269 29.762 -0.590 0.000 1.486 83 H HN 0.209 nan 8.280 nan 0.000 0.517 84 P HA 0.090 nan 4.420 nan 0.000 0.282 84 P C -0.614 176.556 177.300 -0.217 0.000 1.373 84 P CA -0.224 62.679 63.100 -0.329 0.000 1.001 84 P CB 0.670 32.173 31.700 -0.328 0.000 1.489 90 C N 3.208 122.437 119.300 -0.118 0.000 2.566 90 C HA 0.288 4.748 4.460 -0.000 0.000 0.393 90 C C 1.025 176.045 174.990 0.050 0.000 1.309 90 C CA 0.158 59.056 59.018 -0.201 0.000 1.801 90 C CB -0.835 26.645 27.740 -0.435 0.000 2.493 90 C HN 0.643 nan 8.230 nan 0.000 0.575 91 D N 4.251 124.681 120.400 0.049 0.000 2.349 91 D HA -0.070 4.570 4.640 -0.000 0.000 0.224 91 D C 1.317 177.652 176.300 0.059 0.000 1.029 91 D CA 0.511 54.541 54.000 0.051 0.000 0.879 91 D CB 0.079 40.907 40.800 0.047 0.000 0.906 91 D HN 0.699 nan 8.370 nan 0.000 0.528 92 L N -0.512 120.758 121.223 0.078 0.000 2.445 92 L HA 0.135 4.475 4.340 -0.000 0.000 0.207 92 L C 1.335 178.217 176.870 0.021 0.000 1.053 92 L CA -0.307 54.575 54.840 0.070 0.000 0.841 92 L CB -0.045 42.080 42.059 0.110 0.000 1.074 92 L HN -0.189 nan 8.230 nan 0.000 0.479 93 K N 0.999 121.424 120.400 0.042 0.000 2.511 93 K HA 0.078 4.398 4.320 -0.000 0.000 0.280 93 K C 1.014 177.586 176.600 -0.047 0.000 1.008 93 K CA 1.035 57.331 56.287 0.015 0.000 1.050 93 K CB 0.255 32.802 32.500 0.079 0.000 0.889 93 K HN 0.313 nan 8.250 nan 0.000 0.484 94 G N 2.901 111.640 108.800 -0.101 0.000 2.179 94 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 94 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 94 G C -0.070 174.693 174.900 -0.229 0.000 0.977 94 G CA 0.595 45.614 45.100 -0.136 0.000 0.641 94 G HN 0.591 nan 8.290 nan 0.000 0.533 95 K N -1.260 118.975 120.400 -0.274 0.000 2.307 95 K HA 0.707 5.027 4.320 -0.000 0.000 0.239 95 K C -0.984 175.232 176.600 -0.639 0.000 1.083 95 K CA -0.902 55.196 56.287 -0.315 0.000 0.913 95 K CB 1.164 33.620 32.500 -0.074 0.000 1.322 95 K HN 0.088 nan 8.250 nan 0.000 0.514 96 Y N -0.163 120.174 120.300 0.061 0.000 2.409 96 Y HA 0.347 4.897 4.550 -0.000 0.000 0.343 96 Y C -0.439 175.530 175.900 0.115 0.000 0.973 96 Y CA -1.036 57.114 58.100 0.084 0.000 1.064 96 Y CB 1.913 40.400 38.460 0.045 0.000 1.207 96 Y HN 0.032 nan 8.280 nan 0.000 0.452 97 V N 3.268 123.360 119.914 0.297 0.000 2.384 97 V HA 0.366 4.486 4.120 -0.000 0.000 0.287 97 V C -0.688 175.629 176.094 0.370 0.000 1.020 97 V CA -0.987 61.507 62.300 0.325 0.000 0.850 97 V CB 1.374 33.394 31.823 0.329 0.000 0.987 97 V HN 0.635 nan 8.190 nan 0.000 0.436 98 Q N 4.157 124.167 119.800 0.350 0.000 2.296 98 Q HA 0.611 4.951 4.340 -0.000 0.000 0.257 98 Q C -0.752 175.459 176.000 0.352 0.000 0.942 98 Q CA 0.236 56.217 55.803 0.296 0.000 0.939 98 Q CB 1.501 30.363 28.738 0.207 0.000 1.198 98 Q HN 0.657 nan 8.270 nan 0.000 0.429 99 I N 4.673 125.343 120.570 0.166 0.000 2.433 99 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 99 I C -2.224 173.750 176.117 -0.239 0.000 1.001 99 I CA -2.737 58.431 61.300 -0.219 0.000 1.119 99 I CB 2.118 39.956 38.000 -0.270 0.000 1.289 99 I HN 0.349 nan 8.210 nan 0.000 0.438 100 P HA -0.015 nan 4.420 nan 0.000 0.261 100 P C 0.735 177.937 177.300 -0.164 0.000 1.173 100 P CA 0.383 63.355 63.100 -0.214 0.000 0.760 100 P CB 0.493 32.022 31.700 -0.285 0.000 0.783 101 T N 1.578 116.106 114.554 -0.042 0.000 2.624 101 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 101 T C 1.649 176.334 174.700 -0.025 0.000 1.041 101 T CA 2.521 64.611 62.100 -0.018 0.000 1.159 101 T CB -1.119 67.748 68.868 -0.001 0.000 0.863 101 T HN 0.616 nan 8.240 nan 0.000 0.434 102 T N -1.304 113.242 114.554 -0.013 0.000 3.155 102 T HA -0.038 4.312 4.350 -0.000 0.000 0.264 102 T C 1.601 176.292 174.700 -0.014 0.000 1.160 102 T CA 0.738 62.842 62.100 0.007 0.000 1.075 102 T CB -0.763 68.136 68.868 0.051 0.000 0.921 102 T HN 0.460 nan 8.240 nan 0.000 0.533 103 C N 0.827 120.062 119.300 -0.109 0.000 3.385 103 C HA 0.728 5.188 4.460 -0.000 0.000 0.288 103 C C 2.419 177.307 174.990 -0.169 0.000 1.429 103 C CA -0.574 58.360 59.018 -0.140 0.000 1.778 103 C CB -0.889 26.674 27.740 -0.295 0.000 2.503 103 C HN 0.690 nan 8.230 nan 0.000 0.646 104 A N 1.871 124.634 122.820 -0.094 0.000 2.252 104 A HA -0.076 4.244 4.320 -0.000 0.000 0.207 104 A C 1.604 179.222 177.584 0.056 0.000 1.194 104 A CA 1.156 53.205 52.037 0.019 0.000 0.809 104 A CB -0.825 18.290 19.000 0.191 0.000 0.814 104 A HN 0.877 nan 8.150 nan 0.000 0.482 105 N N -1.572 117.138 118.700 0.017 0.000 2.463 105 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 105 N C 0.092 175.608 175.510 0.010 0.000 1.078 105 N CA 0.757 53.825 53.050 0.030 0.000 0.902 105 N CB 0.119 38.623 38.487 0.029 0.000 0.970 105 N HN 0.143 nan 8.380 nan 0.000 0.451 106 D N -0.509 119.881 120.400 -0.016 0.000 2.656 106 D HA 0.273 4.913 4.640 -0.000 0.000 0.303 106 D C -2.135 174.144 176.300 -0.035 0.000 1.199 106 D CA -2.280 51.727 54.000 0.012 0.000 0.797 106 D CB 1.097 41.937 40.800 0.067 0.000 1.170 106 D HN -0.074 nan 8.370 nan 0.000 0.509 107 P HA -0.116 nan 4.420 nan 0.000 0.216 107 P C 1.641 178.848 177.300 -0.155 0.000 1.153 107 P CA 0.449 63.347 63.100 -0.338 0.000 0.848 107 P CB 0.506 31.680 31.700 -0.876 0.000 0.787 108 V N 0.071 119.902 119.914 -0.138 0.000 2.295 108 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 108 V C 2.567 178.661 176.094 0.001 0.000 1.049 108 V CA 2.589 64.810 62.300 -0.131 0.000 1.024 108 V CB -1.832 29.822 31.823 -0.282 0.000 0.648 108 V HN 0.185 nan 8.190 nan 0.000 0.447 109 G N -1.484 107.438 108.800 0.203 0.000 2.421 109 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 109 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 109 G C 1.525 176.448 174.900 0.037 0.000 1.143 109 G CA 0.610 45.869 45.100 0.266 0.000 0.784 109 G HN 0.444 nan 8.290 nan 0.000 0.541 110 F N 2.802 122.672 119.950 -0.133 0.000 2.065 110 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 110 F C 3.076 178.666 175.800 -0.351 0.000 1.112 110 F CA 2.468 60.294 58.000 -0.289 0.000 1.212 110 F CB -0.533 38.221 39.000 -0.411 0.000 0.975 110 F HN 0.219 nan 8.300 nan 0.000 0.476 111 T N -1.346 113.125 114.554 -0.139 0.000 2.962 111 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 111 T C 1.974 176.644 174.700 -0.050 0.000 1.088 111 T CA 1.506 63.545 62.100 -0.102 0.000 1.127 111 T CB -0.817 68.171 68.868 0.200 0.000 0.883 111 T HN 0.394 nan 8.240 nan 0.000 0.493 112 L N -0.385 120.804 121.223 -0.057 0.000 2.179 112 L HA 0.226 4.566 4.340 -0.000 0.000 0.208 112 L C 3.094 179.929 176.870 -0.057 0.000 1.096 112 L CA 0.813 55.653 54.840 -0.001 0.000 0.779 112 L CB -0.294 41.784 42.059 0.032 0.000 0.922 112 L HN 0.131 nan 8.230 nan 0.000 0.443 113 R N -0.594 119.800 120.500 -0.176 0.000 2.246 113 R HA 0.104 4.444 4.340 -0.000 0.000 0.199 113 R C 0.272 176.432 176.300 -0.234 0.000 0.984 113 R CA 0.140 56.125 56.100 -0.191 0.000 1.015 113 R CB 0.135 30.299 30.300 -0.226 0.000 0.930 113 R HN 0.389 nan 8.270 nan 0.000 0.475 114 N N -0.081 118.406 118.700 -0.355 0.000 2.531 114 N HA 0.292 5.032 4.740 -0.000 0.000 0.290 114 N C -0.878 174.741 175.510 0.182 0.000 1.257 114 N CA -0.239 52.671 53.050 -0.233 0.000 0.863 114 N CB 2.192 40.189 38.487 -0.817 0.000 1.320 114 N HN -0.232 nan 8.380 nan 0.000 0.538 115 T N 0.307 115.076 114.554 0.359 0.000 2.848 115 T HA 0.300 4.649 4.350 -0.000 0.000 0.285 115 T C -0.124 174.793 174.700 0.362 0.000 0.995 115 T CA -0.506 61.798 62.100 0.339 0.000 0.970 115 T CB 1.768 70.739 68.868 0.172 0.000 0.976 115 T HN 0.076 nan 8.240 nan 0.000 0.441 116 V N 2.434 122.403 119.914 0.091 0.000 2.488 116 V HA 0.145 4.265 4.120 -0.000 0.000 0.277 116 V C 1.011 177.078 176.094 -0.045 0.000 1.046 116 V CA -0.837 61.355 62.300 -0.179 0.000 0.986 116 V CB 0.852 32.449 31.823 -0.377 0.000 0.989 116 V HN 1.139 nan 8.190 nan 0.000 0.475 117 C N 6.069 125.356 119.300 -0.022 0.000 2.651 117 C HA 0.129 4.589 4.460 -0.000 0.000 0.410 117 C C 2.222 177.198 174.990 -0.024 0.000 1.372 117 C CA 0.323 59.343 59.018 0.004 0.000 1.707 117 C CB -0.381 27.373 27.740 0.024 0.000 2.501 117 C HN 1.120 nan 8.230 nan 0.000 0.598 118 T N 3.023 117.570 114.554 -0.012 0.000 2.897 118 T HA -0.124 4.226 4.350 -0.000 0.000 0.271 118 T C 1.434 176.126 174.700 -0.015 0.000 1.084 118 T CA 1.861 63.951 62.100 -0.017 0.000 1.123 118 T CB -0.293 68.571 68.868 -0.006 0.000 0.865 118 T HN 0.616 nan 8.240 nan 0.000 0.496 119 V N 1.610 121.520 119.914 -0.007 0.000 2.283 119 V HA -0.053 4.067 4.120 -0.000 0.000 0.239 119 V C 3.133 179.223 176.094 -0.007 0.000 1.035 119 V CA 1.383 63.681 62.300 -0.003 0.000 1.018 119 V CB -0.667 31.159 31.823 0.005 0.000 0.658 119 V HN 0.861 nan 8.190 nan 0.000 0.459 120 C N 0.016 119.314 119.300 -0.004 0.000 2.696 120 C HA 0.614 5.074 4.460 -0.000 0.000 0.264 120 C C 2.004 176.980 174.990 -0.023 0.000 1.288 120 C CA -0.192 58.824 59.018 -0.004 0.000 1.717 120 C CB -0.488 27.259 27.740 0.012 0.000 1.893 120 C HN 0.972 nan 8.230 nan 0.000 0.577 121 G N 0.902 109.675 108.800 -0.046 0.000 2.184 121 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 121 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 121 G C -0.048 174.766 174.900 -0.143 0.000 0.975 121 G CA 0.798 45.843 45.100 -0.092 0.000 0.642 121 G HN 0.615 nan 8.290 nan 0.000 0.536 122 M N -1.103 118.450 119.600 -0.080 0.000 2.613 122 M HA 0.567 5.047 4.480 -0.000 0.000 0.301 122 M C 0.091 176.384 176.300 -0.012 0.000 1.205 122 M CA -0.925 54.340 55.300 -0.059 0.000 0.950 122 M CB 0.915 33.556 32.600 0.067 0.000 1.585 122 M HN 0.152 nan 8.290 nan 0.000 0.490 123 W N 1.358 122.772 121.300 0.190 0.000 2.253 123 W HA 0.208 4.868 4.660 -0.000 0.000 0.322 123 W C 0.157 176.823 176.519 0.246 0.000 1.342 123 W CA -0.220 57.273 57.345 0.248 0.000 1.218 123 W CB 0.080 29.771 29.460 0.385 0.000 1.205 123 W HN 0.360 nan 8.180 nan 0.000 0.551 124 K N 1.992 122.654 120.400 0.436 0.000 2.447 124 K HA 0.262 4.582 4.320 -0.000 0.000 0.281 124 K C 1.007 177.759 176.600 0.253 0.000 1.031 124 K CA 1.552 57.998 56.287 0.265 0.000 1.019 124 K CB 0.215 32.830 32.500 0.191 0.000 0.918 124 K HN 0.693 nan 8.250 nan 0.000 0.476 125 G N 3.030 111.896 108.800 0.111 0.000 2.225 125 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 125 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 125 G C -0.410 174.318 174.900 -0.286 0.000 0.988 125 G CA 0.168 45.206 45.100 -0.103 0.000 0.625 125 G HN 0.555 nan 8.290 nan 0.000 0.527 126 Y N -0.298 120.127 120.300 0.208 0.000 2.544 126 Y HA 0.506 5.056 4.550 -0.000 0.000 0.347 126 Y C 1.216 177.251 175.900 0.225 0.000 1.089 126 Y CA -0.064 58.168 58.100 0.220 0.000 1.230 126 Y CB 1.205 39.845 38.460 0.300 0.000 1.101 126 Y HN 0.975 nan 8.280 nan 0.000 0.641 127 G N -0.465 108.489 108.800 0.255 0.000 2.561 127 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.203 127 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.203 127 G C 0.282 175.271 174.900 0.148 0.000 1.101 127 G CA -0.415 44.808 45.100 0.205 0.000 0.711 127 G HN 0.622 nan 8.290 nan 0.000 0.511 128 C N 2.900 122.299 119.300 0.165 0.000 2.596 128 C HA 0.547 5.007 4.460 -0.000 0.000 0.414 128 C C 1.737 176.772 174.990 0.075 0.000 1.396 128 C CA 1.032 60.115 59.018 0.109 0.000 1.698 128 C CB -1.340 26.471 27.740 0.119 0.000 2.572 128 C HN 1.847 nan 8.230 nan 0.000 0.604 129 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 63.220 63.200 0.033 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517