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 2igl_1_B DATA FIRST_RESID 22 DATA SEQUENCE HMAQQNILSV HILNQQTGKP AADVTVTLEK KADNGWLQLN TAKTDKDGRI DATA SEQUENCE KALWPEQTAT TGDYRVVFKT GDYFKKQNLE SFFPEIPVEF HINKVNEHYH DATA SEQUENCE VPLLLSQYGY STYRGS 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 22 H HA 0.000 nan 4.556 nan 0.000 0.296 22 H C 0.000 175.289 175.328 -0.065 0.000 0.993 22 H CA 0.000 56.006 56.048 -0.070 0.000 1.023 22 H CB 0.000 29.677 29.762 -0.141 0.000 1.292 23 M N 1.522 121.151 119.600 0.049 0.000 2.252 23 M HA 0.177 4.657 4.480 -0.001 0.000 0.329 23 M C 0.853 177.169 176.300 0.028 0.000 1.101 23 M CA 0.262 55.573 55.300 0.019 0.000 1.117 23 M CB 0.464 33.060 32.600 -0.006 0.000 1.563 23 M HN 0.383 nan 8.290 nan 0.000 0.445 24 A N 3.519 126.351 122.820 0.019 0.000 2.511 24 A HA 0.129 4.448 4.320 -0.001 0.000 0.242 24 A C 0.183 177.765 177.584 -0.002 0.000 1.069 24 A CA 0.066 52.121 52.037 0.030 0.000 0.763 24 A CB 0.341 19.350 19.000 0.014 0.000 1.001 24 A HN 0.955 nan 8.150 nan 0.000 0.498 25 Q N 0.229 120.020 119.800 -0.015 0.000 3.068 25 Q HA 0.209 4.549 4.340 -0.001 0.000 0.219 25 Q C 0.659 176.637 176.000 -0.036 0.000 1.163 25 Q CA -0.556 55.194 55.803 -0.089 0.000 0.316 25 Q CB -0.034 28.544 28.738 -0.268 0.000 5.753 25 Q HN 0.812 nan 8.270 nan 0.000 0.323 26 Q N 0.323 120.104 119.800 -0.031 0.000 2.653 26 Q HA 0.186 4.526 4.340 -0.001 0.000 0.212 26 Q C 0.156 176.192 176.000 0.061 0.000 0.951 26 Q CA -0.223 55.585 55.803 0.008 0.000 0.535 26 Q CB -0.737 27.999 28.738 -0.003 0.000 3.737 26 Q HN 0.309 nan 8.270 nan 0.000 0.401 27 N N 1.976 120.727 118.700 0.085 0.000 2.356 27 N HA -0.090 4.650 4.740 -0.001 0.000 0.252 27 N C 0.921 176.557 175.510 0.209 0.000 1.241 27 N CA 0.161 53.290 53.050 0.133 0.000 0.861 27 N CB 0.471 39.050 38.487 0.154 0.000 1.075 27 N HN 0.402 nan 8.380 nan 0.000 0.461 28 I N 2.815 123.428 120.570 0.073 0.000 2.756 28 I HA -0.094 4.076 4.170 -0.001 0.000 0.262 28 I C 0.078 176.108 176.117 -0.145 0.000 1.225 28 I CA 0.614 61.895 61.300 -0.032 0.000 1.472 28 I CB 0.220 38.000 38.000 -0.367 0.000 1.094 28 I HN 0.420 nan 8.210 nan 0.000 0.454 29 L N 0.418 121.663 121.223 0.037 0.000 2.410 29 L HA 0.458 4.798 4.340 -0.001 0.000 0.270 29 L C -0.653 176.297 176.870 0.132 0.000 0.983 29 L CA -0.163 54.686 54.840 0.015 0.000 0.822 29 L CB 1.885 44.091 42.059 0.244 0.000 1.285 29 L HN 0.065 nan 8.230 nan 0.000 0.409 30 S N 3.749 119.525 115.700 0.126 0.000 2.569 30 S HA 0.952 5.421 4.470 -0.001 0.000 0.280 30 S C -0.723 173.984 174.600 0.178 0.000 1.111 30 S CA -0.227 58.126 58.200 0.255 0.000 0.887 30 S CB 1.721 65.190 63.200 0.448 0.000 1.095 30 S HN 1.171 nan 8.310 nan 0.000 0.476 31 V N -1.177 118.822 119.914 0.141 0.000 3.102 31 V HA 0.784 4.903 4.120 -0.001 0.000 0.312 31 V C -0.983 175.219 176.094 0.181 0.000 1.135 31 V CA -0.712 61.621 62.300 0.055 0.000 1.022 31 V CB 1.610 33.515 31.823 0.137 0.000 1.056 31 V HN 1.280 nan 8.190 nan 0.000 0.436 32 H N 1.332 120.382 119.070 -0.033 0.000 3.042 32 H HA 0.652 5.208 4.556 -0.000 0.000 0.345 32 H C -1.859 173.406 175.328 -0.104 0.000 1.052 32 H CA -0.935 55.114 56.048 0.002 0.000 1.311 32 H CB 2.017 31.834 29.762 0.092 0.000 1.810 32 H HN 0.803 nan 8.280 nan 0.000 0.505 33 I N 6.073 126.656 120.570 0.021 0.000 2.362 33 I HA 0.187 4.356 4.170 -0.001 0.000 0.289 33 I C -1.058 174.883 176.117 -0.292 0.000 0.994 33 I CA -0.865 60.282 61.300 -0.255 0.000 1.158 33 I CB 1.481 39.322 38.000 -0.263 0.000 1.315 33 I HN 0.282 nan 8.210 nan 0.000 0.451 34 L N 6.310 127.320 121.223 -0.354 0.000 2.325 34 L HA 0.372 4.711 4.340 -0.001 0.000 0.281 34 L C 0.211 177.005 176.870 -0.127 0.000 1.004 34 L CA -0.324 54.370 54.840 -0.243 0.000 0.823 34 L CB 0.943 42.840 42.059 -0.271 0.000 1.236 34 L HN 0.473 nan 8.230 nan 0.000 0.415 35 N N 2.725 121.390 118.700 -0.057 0.000 2.405 35 N HA 0.059 4.799 4.740 -0.001 0.000 0.260 35 N C 0.488 176.043 175.510 0.075 0.000 1.152 35 N CA 0.183 53.257 53.050 0.041 0.000 0.948 35 N CB 0.972 39.528 38.487 0.115 0.000 1.111 35 N HN 0.635 nan 8.380 nan 0.000 0.485 36 Q N 2.100 121.957 119.800 0.095 0.000 2.482 36 Q HA -0.030 4.309 4.340 -0.001 0.000 0.209 36 Q C 0.686 176.749 176.000 0.105 0.000 0.961 36 Q CA 0.685 56.541 55.803 0.087 0.000 0.945 36 Q CB 0.384 29.173 28.738 0.084 0.000 1.012 36 Q HN 0.716 nan 8.270 nan 0.000 0.515 37 Q N -0.526 119.360 119.800 0.144 0.000 2.376 37 Q HA -0.024 4.316 4.340 -0.001 0.000 0.206 37 Q C 1.679 177.747 176.000 0.113 0.000 0.921 37 Q CA 1.475 57.360 55.803 0.136 0.000 0.911 37 Q CB 0.572 29.419 28.738 0.183 0.000 1.032 37 Q HN 0.366 nan 8.270 nan 0.000 0.510 38 T N -4.892 109.731 114.554 0.115 0.000 2.955 38 T HA 0.297 4.647 4.350 -0.001 0.000 0.251 38 T C 1.384 176.128 174.700 0.073 0.000 1.002 38 T CA 0.500 62.656 62.100 0.093 0.000 0.970 38 T CB 0.796 69.728 68.868 0.106 0.000 1.091 38 T HN 0.305 nan 8.240 nan 0.000 0.495 39 G N 1.881 110.722 108.800 0.069 0.000 2.143 39 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.248 39 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.248 39 G C -0.140 174.793 174.900 0.055 0.000 0.991 39 G CA 0.248 45.380 45.100 0.054 0.000 0.689 39 G HN 0.646 nan 8.290 nan 0.000 0.522 40 K N -0.216 120.222 120.400 0.063 0.000 2.340 40 K HA 0.595 4.915 4.320 -0.001 0.000 0.244 40 K C -2.673 173.965 176.600 0.062 0.000 0.973 40 K CA -2.253 54.074 56.287 0.068 0.000 0.828 40 K CB 1.741 34.285 32.500 0.074 0.000 1.226 40 K HN -0.056 nan 8.250 nan 0.000 0.437 41 P HA 0.074 nan 4.420 nan 0.000 0.269 41 P C -1.022 176.287 177.300 0.016 0.000 1.215 41 P CA -0.183 62.960 63.100 0.072 0.000 0.780 41 P CB 0.483 32.266 31.700 0.138 0.000 0.898 42 A N 2.115 124.872 122.820 -0.105 0.000 2.366 42 A HA 0.602 4.922 4.320 -0.001 0.000 0.322 42 A C 0.224 177.702 177.584 -0.177 0.000 1.397 42 A CA -0.346 51.500 52.037 -0.319 0.000 0.984 42 A CB -0.500 17.997 19.000 -0.840 0.000 1.149 42 A HN 0.545 nan 8.150 nan 0.000 0.540 43 A N 2.309 125.132 122.820 0.005 0.000 2.279 43 A HA 0.608 4.927 4.320 -0.001 0.000 0.303 43 A C 0.555 178.174 177.584 0.058 0.000 1.108 43 A CA 0.231 52.288 52.037 0.034 0.000 0.830 43 A CB 0.072 19.109 19.000 0.061 0.000 1.106 43 A HN 1.164 nan 8.150 nan 0.000 0.493 44 D N -0.661 119.760 120.400 0.036 0.000 2.751 44 D HA -0.132 4.507 4.640 -0.001 0.000 0.233 44 D C -0.541 175.784 176.300 0.043 0.000 1.149 44 D CA 1.135 55.159 54.000 0.040 0.000 0.682 44 D CB -1.203 39.629 40.800 0.053 0.000 1.068 44 D HN 0.338 nan 8.370 nan 0.000 0.429 45 V N 0.837 120.752 119.914 0.002 0.000 2.407 45 V HA 0.369 4.488 4.120 -0.001 0.000 0.278 45 V C 1.068 177.155 176.094 -0.011 0.000 1.037 45 V CA -0.441 61.851 62.300 -0.014 0.000 0.900 45 V CB 1.853 33.602 31.823 -0.124 0.000 0.983 45 V HN 0.174 nan 8.190 nan 0.000 0.459 46 T N 4.936 119.484 114.554 -0.009 0.000 2.851 46 T HA 0.441 4.791 4.350 -0.001 0.000 0.298 46 T C -0.192 174.463 174.700 -0.075 0.000 0.977 46 T CA -0.056 62.023 62.100 -0.036 0.000 1.126 46 T CB 0.915 69.764 68.868 -0.031 0.000 0.916 46 T HN 0.422 nan 8.240 nan 0.000 0.529 47 V N 3.918 123.757 119.914 -0.124 0.000 2.577 47 V HA 0.563 4.683 4.120 -0.001 0.000 0.303 47 V C 0.346 176.306 176.094 -0.224 0.000 1.042 47 V CA -1.071 61.079 62.300 -0.250 0.000 0.872 47 V CB 2.067 33.684 31.823 -0.344 0.000 0.998 47 V HN 1.082 nan 8.190 nan 0.000 0.423 48 T N 2.471 116.878 114.554 -0.245 0.000 2.925 48 T HA 0.839 5.189 4.350 -0.001 0.000 0.285 48 T C -0.910 173.666 174.700 -0.206 0.000 1.021 48 T CA -0.724 61.261 62.100 -0.191 0.000 1.042 48 T CB 1.989 70.764 68.868 -0.154 0.000 1.037 48 T HN 0.506 nan 8.240 nan 0.000 0.481 49 L N 1.050 122.169 121.223 -0.175 0.000 2.362 49 L HA 0.707 5.047 4.340 -0.001 0.000 0.275 49 L C -0.832 175.962 176.870 -0.125 0.000 0.998 49 L CA -0.361 54.383 54.840 -0.160 0.000 0.820 49 L CB 1.619 43.531 42.059 -0.244 0.000 1.270 49 L HN 0.913 nan 8.230 nan 0.000 0.415 50 E N 3.349 123.530 120.200 -0.032 0.000 2.369 50 E HA 0.470 4.820 4.350 -0.001 0.000 0.270 50 E C -1.567 175.170 176.600 0.229 0.000 0.909 50 E CA -1.075 55.369 56.400 0.075 0.000 0.775 50 E CB 2.625 32.388 29.700 0.105 0.000 1.270 50 E HN 0.442 nan 8.360 nan 0.000 0.445 51 K N 1.657 122.156 120.400 0.166 0.000 2.270 51 K HA 0.251 4.571 4.320 -0.001 0.000 0.255 51 K C -0.905 175.523 176.600 -0.288 0.000 0.936 51 K CA -0.691 55.536 56.287 -0.101 0.000 0.809 51 K CB 1.352 33.806 32.500 -0.077 0.000 1.131 51 K HN 0.290 nan 8.250 nan 0.000 0.427 52 K N 3.267 123.208 120.400 -0.764 0.000 2.262 52 K HA 0.233 4.552 4.320 -0.001 0.000 0.288 52 K C -0.906 175.281 176.600 -0.689 0.000 1.090 52 K CA -0.201 55.351 56.287 -1.225 0.000 0.918 52 K CB 0.662 32.307 32.500 -1.425 0.000 1.139 52 K HN 0.664 nan 8.250 nan 0.000 0.462 53 A N 3.481 125.993 122.820 -0.512 0.000 2.352 53 A HA 0.256 4.576 4.320 -0.001 0.000 0.299 53 A C 0.522 177.943 177.584 -0.272 0.000 1.160 53 A CA -0.622 51.228 52.037 -0.312 0.000 0.933 53 A CB 0.444 19.326 19.000 -0.198 0.000 1.387 53 A HN 0.827 nan 8.150 nan 0.000 0.487 54 D N 0.706 120.998 120.400 -0.180 0.000 2.137 54 D HA -0.159 4.481 4.640 -0.001 0.000 0.189 54 D C 0.176 176.395 176.300 -0.135 0.000 0.998 54 D CA 1.569 55.485 54.000 -0.140 0.000 0.839 54 D CB -0.214 40.529 40.800 -0.095 0.000 0.962 54 D HN 0.520 nan 8.370 nan 0.000 0.446 55 N N 1.025 119.659 118.700 -0.111 0.000 2.597 55 N HA 0.283 5.022 4.740 -0.001 0.000 0.269 55 N C 0.832 176.288 175.510 -0.090 0.000 1.204 55 N CA 0.367 53.366 53.050 -0.085 0.000 0.947 55 N CB 0.946 39.400 38.487 -0.055 0.000 1.258 55 N HN 0.288 nan 8.380 nan 0.000 0.508 56 G N 0.234 108.939 108.800 -0.158 0.000 2.526 56 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.250 56 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.250 56 G C -1.337 173.415 174.900 -0.247 0.000 1.289 56 G CA -1.014 43.988 45.100 -0.163 0.000 0.947 56 G HN 0.268 nan 8.290 nan 0.000 0.517 57 W N -0.217 121.039 121.300 -0.074 0.000 2.261 57 W HA 0.688 5.348 4.660 -0.000 0.000 0.323 57 W C 0.642 177.112 176.519 -0.082 0.000 1.243 57 W CA -0.456 56.835 57.345 -0.090 0.000 1.210 57 W CB 0.849 30.258 29.460 -0.085 0.000 1.149 57 W HN 0.408 nan 8.180 nan 0.000 0.562 58 L N 2.425 123.727 121.223 0.132 0.000 2.385 58 L HA 0.295 4.635 4.340 -0.001 0.000 0.273 58 L C 0.064 176.959 176.870 0.042 0.000 0.990 58 L CA -1.204 53.666 54.840 0.051 0.000 0.821 58 L CB 1.876 43.929 42.059 -0.010 0.000 1.279 58 L HN 0.400 nan 8.230 nan 0.000 0.412 59 Q N 2.126 121.931 119.800 0.008 0.000 2.332 59 Q HA 0.220 4.559 4.340 -0.001 0.000 0.263 59 Q C 0.042 175.998 176.000 -0.072 0.000 0.979 59 Q CA 0.090 55.873 55.803 -0.034 0.000 0.885 59 Q CB 1.118 29.829 28.738 -0.045 0.000 1.218 59 Q HN 0.694 nan 8.270 nan 0.000 0.405 60 L N 2.551 123.696 121.223 -0.131 0.000 2.500 60 L HA 0.345 4.685 4.340 -0.001 0.000 0.219 60 L C 0.327 177.069 176.870 -0.214 0.000 1.057 60 L CA 0.014 54.730 54.840 -0.208 0.000 0.854 60 L CB 0.393 42.218 42.059 -0.389 0.000 1.078 60 L HN 0.637 nan 8.230 nan 0.000 0.480 61 N N -1.752 116.829 118.700 -0.198 0.000 3.348 61 N HA 0.303 5.043 4.740 -0.001 0.000 0.233 61 N C -1.532 173.897 175.510 -0.135 0.000 1.440 61 N CA -0.224 52.730 53.050 -0.159 0.000 0.887 61 N CB 1.814 40.189 38.487 -0.187 0.000 1.410 61 N HN -0.242 nan 8.380 nan 0.000 0.502 62 T N 0.369 114.861 114.554 -0.104 0.000 2.993 62 T HA 0.936 5.285 4.350 -0.001 0.000 0.312 62 T C -1.318 173.339 174.700 -0.073 0.000 1.115 62 T CA -0.264 61.779 62.100 -0.095 0.000 1.027 62 T CB 1.391 70.212 68.868 -0.079 0.000 1.116 62 T HN 0.779 nan 8.240 nan 0.000 0.464 63 A N 2.477 125.254 122.820 -0.073 0.000 2.581 63 A HA 0.867 5.186 4.320 -0.001 0.000 0.290 63 A C -1.763 175.793 177.584 -0.045 0.000 1.119 63 A CA -1.039 50.968 52.037 -0.049 0.000 0.670 63 A CB 1.479 20.455 19.000 -0.039 0.000 1.280 63 A HN 0.649 nan 8.150 nan 0.000 0.425 64 K N 0.861 121.246 120.400 -0.026 0.000 2.316 64 K HA 0.585 4.904 4.320 -0.001 0.000 0.251 64 K C -0.400 176.196 176.600 -0.005 0.000 0.934 64 K CA -0.481 55.796 56.287 -0.016 0.000 0.802 64 K CB 1.938 34.434 32.500 -0.006 0.000 1.171 64 K HN 0.885 nan 8.250 nan 0.000 0.426 65 T N -0.557 113.998 114.554 0.000 0.000 2.940 65 T HA 0.010 4.360 4.350 -0.001 0.000 0.309 65 T C 0.304 175.010 174.700 0.009 0.000 1.056 65 T CA -0.661 61.446 62.100 0.011 0.000 1.137 65 T CB 0.308 69.184 68.868 0.014 0.000 0.976 65 T HN 0.616 nan 8.240 nan 0.000 0.547 66 D N 1.572 121.977 120.400 0.008 0.000 2.376 66 D HA 0.113 4.752 4.640 -0.001 0.000 0.268 66 D C 1.461 177.767 176.300 0.011 0.000 1.252 66 D CA -0.787 53.216 54.000 0.006 0.000 1.041 66 D CB 0.473 41.272 40.800 -0.003 0.000 1.109 66 D HN 0.690 nan 8.370 nan 0.000 0.552 67 K N -1.151 119.255 120.400 0.011 0.000 2.281 67 K HA -0.143 4.177 4.320 -0.001 0.000 0.203 67 K C 0.107 176.720 176.600 0.021 0.000 1.046 67 K CA 1.270 57.569 56.287 0.019 0.000 0.938 67 K CB -0.242 32.268 32.500 0.016 0.000 0.737 67 K HN 0.248 nan 8.250 nan 0.000 0.458 68 D N 0.578 120.981 120.400 0.005 0.000 2.342 68 D HA 0.077 4.716 4.640 -0.001 0.000 0.221 68 D C 0.699 177.011 176.300 0.020 0.000 1.101 68 D CA 0.712 54.712 54.000 -0.001 0.000 0.837 68 D CB 0.698 41.467 40.800 -0.053 0.000 0.938 68 D HN 0.516 nan 8.370 nan 0.000 0.508 69 G N 1.746 110.572 108.800 0.043 0.000 2.160 69 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.251 69 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.251 69 G C 0.305 175.285 174.900 0.133 0.000 1.008 69 G CA 0.019 45.177 45.100 0.096 0.000 0.724 69 G HN 0.308 nan 8.290 nan 0.000 0.514 70 R N -1.105 119.404 120.500 0.015 0.000 2.873 70 R HA 0.815 5.155 4.340 -0.001 0.000 0.264 70 R C -0.274 176.042 176.300 0.026 0.000 1.026 70 R CA -0.994 55.108 56.100 0.003 0.000 1.002 70 R CB 1.609 31.837 30.300 -0.119 0.000 1.174 70 R HN 0.166 nan 8.270 nan 0.000 0.488 71 I N 2.279 122.882 120.570 0.055 0.000 2.517 71 I HA 0.173 4.343 4.170 -0.001 0.000 0.280 71 I C 0.574 176.734 176.117 0.073 0.000 1.061 71 I CA -0.518 60.809 61.300 0.046 0.000 1.091 71 I CB 1.749 39.769 38.000 0.033 0.000 1.205 71 I HN 0.421 nan 8.210 nan 0.000 0.459 72 K N 3.790 124.222 120.400 0.053 0.000 2.217 72 K HA 0.139 4.458 4.320 -0.001 0.000 0.202 72 K C 0.682 177.345 176.600 0.104 0.000 1.051 72 K CA 0.500 56.827 56.287 0.065 0.000 0.952 72 K CB 0.310 32.821 32.500 0.018 0.000 0.736 72 K HN 0.620 nan 8.250 nan 0.000 0.453 73 A N 1.170 124.045 122.820 0.092 0.000 2.855 73 A HA 0.288 4.608 4.320 -0.001 0.000 0.313 73 A C 0.267 177.912 177.584 0.102 0.000 1.173 73 A CA -0.454 51.652 52.037 0.115 0.000 0.753 73 A CB 0.368 19.421 19.000 0.088 0.000 1.200 73 A HN 0.085 nan 8.150 nan 0.000 0.442 74 L N 1.457 122.753 121.223 0.121 0.000 2.375 74 L HA 0.252 4.592 4.340 -0.001 0.000 0.215 74 L C 0.848 177.761 176.870 0.073 0.000 1.108 74 L CA 0.550 55.430 54.840 0.068 0.000 0.830 74 L CB -0.249 41.833 42.059 0.038 0.000 0.959 74 L HN 0.738 nan 8.230 nan 0.000 0.457 75 W N 3.174 124.462 121.300 -0.019 0.000 2.181 75 W HA 0.197 4.857 4.660 -0.001 0.000 0.335 75 W C -1.808 174.701 176.519 -0.016 0.000 1.310 75 W CA -1.273 56.053 57.345 -0.032 0.000 1.226 75 W CB 0.537 29.971 29.460 -0.044 0.000 1.155 75 W HN 0.063 nan 8.180 nan 0.000 0.565 76 P HA -0.026 nan 4.420 nan 0.000 0.277 76 P C -0.870 176.508 177.300 0.130 0.000 1.276 76 P CA 0.018 63.098 63.100 -0.033 0.000 0.788 76 P CB 0.638 32.251 31.700 -0.145 0.000 1.114 77 E N 0.236 120.487 120.200 0.084 0.000 1.802 77 E HA 0.086 4.436 4.350 -0.001 0.000 0.265 77 E C -0.619 176.047 176.600 0.110 0.000 1.168 77 E CA 0.101 56.563 56.400 0.102 0.000 1.033 77 E CB -0.997 28.739 29.700 0.060 0.000 1.095 77 E HN 0.303 nan 8.360 nan 0.000 0.436 78 Q N 0.416 120.325 119.800 0.181 0.000 2.545 78 Q HA 0.327 4.667 4.340 -0.001 0.000 0.273 78 Q C -0.929 175.202 176.000 0.218 0.000 0.975 78 Q CA -1.001 54.903 55.803 0.168 0.000 0.876 78 Q CB 0.283 29.110 28.738 0.149 0.000 1.472 78 Q HN 0.026 nan 8.270 nan 0.000 0.389 79 T N 1.718 116.349 114.554 0.128 0.000 2.871 79 T HA 0.372 4.722 4.350 -0.001 0.000 0.296 79 T C 0.202 174.964 174.700 0.104 0.000 0.998 79 T CA 0.536 62.678 62.100 0.069 0.000 1.162 79 T CB 0.412 69.304 68.868 0.040 0.000 0.947 79 T HN 0.607 nan 8.240 nan 0.000 0.536 80 A N 3.758 126.532 122.820 -0.077 0.000 2.322 80 A HA 0.642 4.962 4.320 -0.001 0.000 0.269 80 A C 0.815 178.367 177.584 -0.053 0.000 1.094 80 A CA -0.688 51.261 52.037 -0.145 0.000 0.807 80 A CB 0.319 18.727 19.000 -0.986 0.000 1.047 80 A HN 0.883 nan 8.150 nan 0.000 0.487 81 T N -1.227 113.382 114.554 0.091 0.000 2.924 81 T HA 0.655 5.004 4.350 -0.001 0.000 0.291 81 T C 0.169 174.925 174.700 0.094 0.000 1.045 81 T CA 0.005 62.152 62.100 0.078 0.000 1.015 81 T CB 0.965 69.897 68.868 0.106 0.000 1.103 81 T HN 1.145 nan 8.240 nan 0.000 0.496 82 T N -0.557 114.010 114.554 0.021 0.000 2.903 82 T HA 0.581 4.931 4.350 -0.001 0.000 0.314 82 T C 0.816 175.508 174.700 -0.013 0.000 1.078 82 T CA 0.195 62.278 62.100 -0.028 0.000 1.114 82 T CB 0.135 68.991 68.868 -0.020 0.000 0.987 82 T HN 1.822 nan 8.240 nan 0.000 0.548 83 G N 1.422 110.143 108.800 -0.131 0.000 2.362 83 G HA2 0.312 4.272 3.960 -0.001 0.000 0.288 83 G HA3 0.312 4.272 3.960 -0.001 0.000 0.288 83 G C -2.055 172.715 174.900 -0.217 0.000 1.305 83 G CA -0.920 44.095 45.100 -0.141 0.000 0.910 83 G HN 0.772 nan 8.290 nan 0.000 0.518 84 D N -0.038 120.174 120.400 -0.313 0.000 2.175 84 D HA 0.719 5.359 4.640 -0.001 0.000 0.248 84 D C -0.640 175.264 176.300 -0.659 0.000 1.047 84 D CA 0.478 54.318 54.000 -0.267 0.000 0.883 84 D CB 1.376 42.102 40.800 -0.123 0.000 1.180 84 D HN 0.324 nan 8.370 nan 0.000 0.438 85 Y N -0.286 119.832 120.300 -0.303 0.000 2.715 85 Y HA 0.512 5.062 4.550 -0.001 0.000 0.331 85 Y C 0.064 175.765 175.900 -0.332 0.000 1.197 85 Y CA -1.173 56.741 58.100 -0.310 0.000 1.079 85 Y CB 1.825 39.872 38.460 -0.689 0.000 1.298 85 Y HN 0.249 nan 8.280 nan 0.000 0.477 86 R N -0.183 120.308 120.500 -0.016 0.000 2.561 86 R HA 0.745 5.085 4.340 -0.001 0.000 0.266 86 R C -2.348 173.976 176.300 0.039 0.000 1.091 86 R CA -0.967 55.122 56.100 -0.019 0.000 0.927 86 R CB 1.257 31.371 30.300 -0.309 0.000 1.240 86 R HN 0.511 nan 8.270 nan 0.000 0.449 87 V N 0.045 120.024 119.914 0.107 0.000 2.547 87 V HA 0.767 4.886 4.120 -0.001 0.000 0.299 87 V C -0.346 175.576 176.094 -0.287 0.000 1.040 87 V CA -0.862 61.349 62.300 -0.148 0.000 0.913 87 V CB 1.788 33.444 31.823 -0.278 0.000 0.992 87 V HN 0.531 nan 8.190 nan 0.000 0.449 88 V N 4.579 124.266 119.914 -0.378 0.000 2.407 88 V HA 0.483 4.602 4.120 -0.001 0.000 0.291 88 V C -0.698 175.187 176.094 -0.348 0.000 1.018 88 V CA -0.207 61.929 62.300 -0.274 0.000 0.842 88 V CB 1.165 32.873 31.823 -0.193 0.000 0.996 88 V HN 0.761 nan 8.190 nan 0.000 0.426 89 F N 4.345 124.206 119.950 -0.149 0.000 2.411 89 F HA 0.426 4.953 4.527 -0.000 0.000 0.355 89 F C 1.150 176.872 175.800 -0.131 0.000 1.117 89 F CA -0.727 57.179 58.000 -0.157 0.000 1.139 89 F CB 1.079 39.950 39.000 -0.214 0.000 1.120 89 F HN 0.257 nan 8.300 nan 0.000 0.493 90 K N 2.789 123.210 120.400 0.036 0.000 2.480 90 K HA 0.061 4.381 4.320 -0.001 0.000 0.241 90 K C 1.205 177.837 176.600 0.053 0.000 1.261 90 K CA 0.088 56.392 56.287 0.027 0.000 1.193 90 K CB -0.535 31.968 32.500 0.005 0.000 1.598 90 K HN 0.725 nan 8.250 nan 0.000 0.278 91 T N -3.453 111.137 114.554 0.060 0.000 3.055 91 T HA -0.043 4.306 4.350 -0.001 0.000 0.265 91 T C 1.934 176.754 174.700 0.200 0.000 1.111 91 T CA 0.789 62.927 62.100 0.063 0.000 1.118 91 T CB 0.114 68.992 68.868 0.016 0.000 0.909 91 T HN 0.351 nan 8.240 nan 0.000 0.501 92 G N 1.852 110.765 108.800 0.188 0.000 2.421 92 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.216 92 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.216 92 G C 1.337 176.339 174.900 0.170 0.000 1.171 92 G CA 0.850 46.073 45.100 0.205 0.000 0.775 92 G HN 0.449 nan 8.290 nan 0.000 0.543 93 D N -0.589 119.880 120.400 0.116 0.000 2.178 93 D HA -0.101 4.539 4.640 -0.001 0.000 0.202 93 D C 1.902 178.252 176.300 0.084 0.000 0.974 93 D CA 0.686 54.736 54.000 0.084 0.000 0.841 93 D CB -0.253 40.583 40.800 0.059 0.000 0.953 93 D HN 0.414 nan 8.370 nan 0.000 0.478 94 Y N 0.685 120.957 120.300 -0.047 0.000 2.114 94 Y HA -0.215 4.335 4.550 -0.001 0.000 0.284 94 Y C 2.066 177.897 175.900 -0.114 0.000 1.143 94 Y CA 1.499 59.517 58.100 -0.137 0.000 1.135 94 Y CB -0.723 37.566 38.460 -0.285 0.000 0.980 94 Y HN -0.131 nan 8.280 nan 0.000 0.499 95 F N 0.306 120.223 119.950 -0.056 0.000 2.186 95 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 95 F C 2.422 178.147 175.800 -0.125 0.000 1.090 95 F CA 1.309 59.221 58.000 -0.148 0.000 1.307 95 F CB -0.259 38.743 39.000 0.003 0.000 1.019 95 F HN -0.003 nan 8.300 nan 0.000 0.489 96 K N 1.338 121.807 120.400 0.116 0.000 2.063 96 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 96 K C 1.609 178.211 176.600 0.003 0.000 1.048 96 K CA 1.562 57.883 56.287 0.056 0.000 0.928 96 K CB -0.220 32.310 32.500 0.051 0.000 0.713 96 K HN 0.061 nan 8.250 nan 0.000 0.442 97 K N -0.027 120.347 120.400 -0.044 0.000 2.442 97 K HA -0.113 4.206 4.320 -0.001 0.000 0.198 97 K C 1.379 177.928 176.600 -0.085 0.000 1.044 97 K CA 1.082 57.330 56.287 -0.066 0.000 0.948 97 K CB 0.050 32.498 32.500 -0.086 0.000 0.762 97 K HN 0.312 nan 8.250 nan 0.000 0.472 98 Q N 0.068 119.809 119.800 -0.098 0.000 2.198 98 Q HA 0.131 4.470 4.340 -0.001 0.000 0.209 98 Q C -0.787 175.210 176.000 -0.004 0.000 0.848 98 Q CA -0.179 55.582 55.803 -0.069 0.000 0.974 98 Q CB 0.322 28.995 28.738 -0.108 0.000 1.115 98 Q HN 0.321 nan 8.270 nan 0.000 0.494 99 N N 0.388 119.092 118.700 0.005 0.000 2.754 99 N HA -0.186 4.553 4.740 -0.001 0.000 0.248 99 N C -1.290 174.237 175.510 0.028 0.000 1.093 99 N CA 0.069 53.128 53.050 0.016 0.000 0.699 99 N CB -0.932 37.562 38.487 0.011 0.000 1.016 99 N HN 0.191 nan 8.380 nan 0.000 0.552 100 L N 0.329 121.580 121.223 0.048 0.000 2.381 100 L HA 0.459 4.799 4.340 -0.001 0.000 0.268 100 L C 0.231 177.103 176.870 0.004 0.000 0.997 100 L CA -0.748 54.108 54.840 0.027 0.000 0.818 100 L CB 2.003 44.087 42.059 0.041 0.000 1.310 100 L HN 0.069 nan 8.230 nan 0.000 0.416 101 E N 0.745 120.917 120.200 -0.046 0.000 2.250 101 E HA 0.568 4.917 4.350 -0.001 0.000 0.269 101 E C -0.965 175.464 176.600 -0.285 0.000 1.018 101 E CA -0.430 55.932 56.400 -0.063 0.000 0.873 101 E CB 2.198 31.910 29.700 0.021 0.000 1.134 101 E HN 0.407 nan 8.360 nan 0.000 0.403 102 S N 0.694 116.222 115.700 -0.287 0.000 2.546 102 S HA 0.221 4.691 4.470 -0.001 0.000 0.274 102 S C -0.363 173.991 174.600 -0.410 0.000 1.121 102 S CA -0.651 57.227 58.200 -0.538 0.000 0.887 102 S CB 0.767 63.857 63.200 -0.182 0.000 1.094 102 S HN 0.559 nan 8.310 nan 0.000 0.474 103 F N 3.298 122.696 119.950 -0.919 0.000 2.293 103 F HA 0.350 4.877 4.527 -0.000 0.000 0.300 103 F C -0.151 175.243 175.800 -0.676 0.000 1.086 103 F CA 0.220 57.760 58.000 -0.766 0.000 1.375 103 F CB -0.067 38.335 39.000 -0.997 0.000 1.045 103 F HN 0.514 nan 8.300 nan 0.000 0.516 104 F N 1.978 121.899 119.950 -0.048 0.000 2.411 104 F HA 0.359 4.886 4.527 -0.000 0.000 0.352 104 F C -1.223 174.552 175.800 -0.041 0.000 1.123 104 F CA -2.572 55.373 58.000 -0.092 0.000 1.044 104 F CB 0.181 39.188 39.000 0.012 0.000 1.135 104 F HN -0.257 nan 8.300 nan 0.000 0.461 105 P HA -0.124 nan 4.420 nan 0.000 0.218 105 P C -0.439 176.910 177.300 0.081 0.000 1.149 105 P CA 1.411 64.544 63.100 0.055 0.000 0.817 105 P CB 0.424 32.129 31.700 0.008 0.000 0.785 106 E N -1.351 118.898 120.200 0.082 0.000 2.416 106 E HA 0.547 4.897 4.350 -0.001 0.000 0.280 106 E C -1.320 175.283 176.600 0.005 0.000 1.055 106 E CA -0.972 55.455 56.400 0.045 0.000 0.825 106 E CB 0.816 30.519 29.700 0.005 0.000 1.312 106 E HN -0.148 nan 8.360 nan 0.000 0.452 107 I N 1.841 122.377 120.570 -0.057 0.000 2.420 107 I HA 0.339 4.509 4.170 -0.001 0.000 0.282 107 I C -2.392 173.692 176.117 -0.054 0.000 1.019 107 I CA -2.145 59.036 61.300 -0.198 0.000 1.130 107 I CB 1.905 39.556 38.000 -0.582 0.000 1.262 107 I HN 0.288 nan 8.210 nan 0.000 0.454 108 P HA 0.282 nan 4.420 nan 0.000 0.288 108 P C -0.860 176.461 177.300 0.035 0.000 1.267 108 P CA -0.408 62.668 63.100 -0.039 0.000 0.815 108 P CB 2.354 33.993 31.700 -0.102 0.000 0.989 109 V N 3.205 123.178 119.914 0.099 0.000 2.409 109 V HA 0.277 4.396 4.120 -0.001 0.000 0.290 109 V C 0.240 176.481 176.094 0.246 0.000 1.017 109 V CA -0.520 61.895 62.300 0.191 0.000 0.841 109 V CB 1.389 33.376 31.823 0.272 0.000 1.003 109 V HN 0.558 nan 8.190 nan 0.000 0.426 110 E N 4.739 125.063 120.200 0.207 0.000 2.174 110 E HA 0.651 5.000 4.350 -0.001 0.000 0.282 110 E C -1.185 175.617 176.600 0.337 0.000 0.992 110 E CA -0.436 56.086 56.400 0.203 0.000 0.803 110 E CB 1.095 30.878 29.700 0.138 0.000 1.090 110 E HN 0.597 nan 8.360 nan 0.000 0.396 111 F N 1.211 121.277 119.950 0.194 0.000 2.650 111 F HA 0.555 5.082 4.527 -0.001 0.000 0.320 111 F C -1.122 174.832 175.800 0.256 0.000 1.091 111 F CA -1.294 56.824 58.000 0.197 0.000 0.962 111 F CB 1.105 40.191 39.000 0.143 0.000 1.363 111 F HN 0.372 nan 8.300 nan 0.000 0.482 112 H N 1.075 120.311 119.070 0.277 0.000 2.529 112 H HA 0.631 5.187 4.556 -0.001 0.000 0.348 112 H C -1.445 173.991 175.328 0.180 0.000 1.079 112 H CA -0.785 55.356 56.048 0.154 0.000 1.198 112 H CB 1.481 31.319 29.762 0.127 0.000 1.521 112 H HN 0.737 nan 8.280 nan 0.000 0.514 113 I N 5.663 125.950 120.570 -0.472 0.000 2.307 113 I HA 0.106 4.276 4.170 -0.001 0.000 0.289 113 I C 0.575 176.422 176.117 -0.450 0.000 1.021 113 I CA -0.471 60.555 61.300 -0.457 0.000 1.224 113 I CB 1.061 38.726 38.000 -0.558 0.000 1.376 113 I HN 0.759 nan 8.210 nan 0.000 0.470 114 N N 6.027 124.706 118.700 -0.034 0.000 2.415 114 N HA 0.020 4.760 4.740 -0.001 0.000 0.174 114 N C 0.049 175.623 175.510 0.106 0.000 1.048 114 N CA 0.212 53.326 53.050 0.106 0.000 0.895 114 N CB 0.572 39.232 38.487 0.289 0.000 1.036 114 N HN 0.452 nan 8.380 nan 0.000 0.449 115 K N 1.160 121.653 120.400 0.154 0.000 2.545 115 K HA 0.232 4.552 4.320 -0.001 0.000 0.252 115 K C 0.587 177.263 176.600 0.126 0.000 0.948 115 K CA -0.459 55.897 56.287 0.114 0.000 0.827 115 K CB 2.969 35.529 32.500 0.100 0.000 1.128 115 K HN -0.091 nan 8.250 nan 0.000 0.429 116 V N -0.428 119.507 119.914 0.034 0.000 3.380 116 V HA -0.101 4.019 4.120 -0.001 0.000 0.268 116 V C 1.009 177.099 176.094 -0.007 0.000 1.168 116 V CA 1.076 63.363 62.300 -0.023 0.000 1.156 116 V CB -0.644 31.130 31.823 -0.081 0.000 0.785 116 V HN 0.792 nan 8.190 nan 0.000 0.487 117 N N 0.391 119.102 118.700 0.017 0.000 2.327 117 N HA 0.144 4.884 4.740 -0.001 0.000 0.231 117 N C -0.019 175.497 175.510 0.009 0.000 1.130 117 N CA -0.041 53.014 53.050 0.007 0.000 0.845 117 N CB 0.185 38.676 38.487 0.007 0.000 1.073 117 N HN 0.750 nan 8.380 nan 0.000 0.496 118 E N -0.522 119.684 120.200 0.011 0.000 2.336 118 E HA 0.200 4.550 4.350 -0.001 0.000 0.267 118 E C -1.549 174.992 176.600 -0.097 0.000 0.906 118 E CA -0.824 55.532 56.400 -0.073 0.000 0.781 118 E CB 1.808 31.376 29.700 -0.219 0.000 1.261 118 E HN 0.297 nan 8.360 nan 0.000 0.436 119 H N 0.357 119.301 119.070 -0.210 0.000 2.481 119 H HA 0.337 4.893 4.556 -0.001 0.000 0.339 119 H C -1.556 173.554 175.328 -0.364 0.000 1.131 119 H CA -0.112 55.853 56.048 -0.139 0.000 1.301 119 H CB 0.499 30.223 29.762 -0.063 0.000 1.476 119 H HN 0.330 nan 8.280 nan 0.000 0.529 120 Y N 2.742 122.574 120.300 -0.779 0.000 2.331 120 Y HA 0.255 4.805 4.550 -0.001 0.000 0.334 120 Y C -0.558 175.039 175.900 -0.505 0.000 0.960 120 Y CA -0.745 57.043 58.100 -0.520 0.000 1.130 120 Y CB 1.149 39.366 38.460 -0.405 0.000 1.164 120 Y HN 0.708 nan 8.280 nan 0.000 0.458 121 H N 2.160 121.098 119.070 -0.221 0.000 2.547 121 H HA 0.742 5.297 4.556 -0.001 0.000 0.342 121 H C -1.713 173.517 175.328 -0.164 0.000 1.048 121 H CA -1.009 54.983 56.048 -0.093 0.000 1.204 121 H CB 1.266 31.071 29.762 0.072 0.000 1.493 121 H HN 0.415 nan 8.280 nan 0.000 0.511 122 V N 8.539 128.112 119.914 -0.569 0.000 2.305 122 V HA 0.327 4.447 4.120 -0.001 0.000 0.275 122 V C -2.425 173.341 176.094 -0.546 0.000 1.020 122 V CA -1.541 60.453 62.300 -0.511 0.000 0.811 122 V CB 0.914 32.520 31.823 -0.361 0.000 1.031 122 V HN 0.750 nan 8.190 nan 0.000 0.439 123 P HA 0.508 nan 4.420 nan 0.000 0.279 123 P C -1.044 175.949 177.300 -0.511 0.000 1.252 123 P CA -0.615 62.140 63.100 -0.576 0.000 0.811 123 P CB 1.336 32.685 31.700 -0.584 0.000 1.035 124 L N 2.456 123.390 121.223 -0.482 0.000 2.406 124 L HA 0.411 4.751 4.340 -0.001 0.000 0.272 124 L C -1.457 175.221 176.870 -0.321 0.000 0.980 124 L CA -0.339 54.195 54.840 -0.509 0.000 0.831 124 L CB 0.932 42.384 42.059 -1.011 0.000 1.253 124 L HN 0.170 nan 8.230 nan 0.000 0.406 125 L N 6.021 127.163 121.223 -0.135 0.000 2.259 125 L HA 0.440 4.779 4.340 -0.001 0.000 0.288 125 L C -0.683 176.184 176.870 -0.004 0.000 1.051 125 L CA -0.525 54.286 54.840 -0.048 0.000 0.824 125 L CB 1.247 43.333 42.059 0.046 0.000 1.206 125 L HN 0.510 nan 8.230 nan 0.000 0.429 126 L N 3.197 124.408 121.223 -0.021 0.000 2.307 126 L HA 0.612 4.952 4.340 -0.001 0.000 0.284 126 L C -0.223 176.793 176.870 0.244 0.000 1.023 126 L CA 0.494 55.383 54.840 0.082 0.000 0.810 126 L CB 1.820 43.855 42.059 -0.040 0.000 1.231 126 L HN 0.492 nan 8.230 nan 0.000 0.423 127 S N 2.275 118.176 115.700 0.336 0.000 2.632 127 S HA 0.373 4.843 4.470 -0.001 0.000 0.289 127 S C 0.408 175.179 174.600 0.285 0.000 1.115 127 S CA -0.603 57.794 58.200 0.327 0.000 0.889 127 S CB 1.987 65.327 63.200 0.233 0.000 1.116 127 S HN 0.726 nan 8.310 nan 0.000 0.486 128 Q N -0.250 119.509 119.800 -0.069 0.000 2.124 128 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 128 Q C 0.056 175.770 176.000 -0.477 0.000 0.977 128 Q CA 1.712 57.161 55.803 -0.590 0.000 0.850 128 Q CB -0.101 28.235 28.738 -0.669 0.000 0.901 128 Q HN 0.692 nan 8.270 nan 0.000 0.429 129 Y N -1.323 119.041 120.300 0.106 0.000 2.682 129 Y HA 0.451 5.001 4.550 -0.000 0.000 0.251 129 Y C 0.407 176.521 175.900 0.357 0.000 1.172 129 Y CA -0.313 57.853 58.100 0.110 0.000 1.186 129 Y CB 1.544 39.947 38.460 -0.096 0.000 1.216 129 Y HN -0.044 nan 8.280 nan 0.000 0.540 130 G N -0.203 108.964 108.800 0.612 0.000 2.667 130 G HA2 0.505 4.465 3.960 -0.001 0.000 0.294 130 G HA3 0.505 4.465 3.960 -0.001 0.000 0.294 130 G C -2.002 173.099 174.900 0.335 0.000 1.467 130 G CA -0.770 44.592 45.100 0.437 0.000 0.852 130 G HN 0.036 nan 8.290 nan 0.000 0.521 131 Y N -1.619 118.709 120.300 0.047 0.000 2.689 131 Y HA 0.856 5.406 4.550 -0.001 0.000 0.333 131 Y C -0.556 175.316 175.900 -0.048 0.000 1.208 131 Y CA -1.444 56.623 58.100 -0.054 0.000 1.055 131 Y CB 1.195 39.529 38.460 -0.210 0.000 1.304 131 Y HN 0.634 nan 8.280 nan 0.000 0.455 132 S N 0.460 116.264 115.700 0.172 0.000 2.569 132 S HA 0.802 5.272 4.470 -0.001 0.000 0.280 132 S C -1.216 173.492 174.600 0.180 0.000 1.111 132 S CA -0.652 57.623 58.200 0.125 0.000 0.887 132 S CB 2.124 65.383 63.200 0.098 0.000 1.095 132 S HN 0.910 nan 8.310 nan 0.000 0.476 133 T N 1.330 116.003 114.554 0.198 0.000 2.821 133 T HA 0.802 5.151 4.350 -0.001 0.000 0.306 133 T C -2.183 172.666 174.700 0.248 0.000 1.313 133 T CA -0.545 61.619 62.100 0.106 0.000 1.012 133 T CB 1.083 69.968 68.868 0.029 0.000 1.298 133 T HN 0.756 nan 8.240 nan 0.000 0.502 134 Y N -0.563 119.734 120.300 -0.005 0.000 2.814 134 Y HA 0.620 5.169 4.550 -0.001 0.000 0.348 134 Y C -0.920 174.982 175.900 0.004 0.000 1.245 134 Y CA -1.482 56.629 58.100 0.018 0.000 1.086 134 Y CB 0.772 39.248 38.460 0.026 0.000 1.373 134 Y HN 0.709 nan 8.280 nan 0.000 0.451 135 R N 1.699 122.294 120.500 0.159 0.000 2.242 135 R HA 0.568 4.908 4.340 -0.001 0.000 0.334 135 R C 0.293 176.710 176.300 0.196 0.000 1.071 135 R CA 0.119 56.248 56.100 0.049 0.000 0.922 135 R CB 0.324 30.661 30.300 0.061 0.000 1.023 135 R HN 1.019 nan 8.270 nan 0.000 0.458 136 G N 2.083 110.915 108.800 0.054 0.000 2.616 136 G HA2 0.160 4.119 3.960 -0.001 0.000 0.268 136 G HA3 0.160 4.119 3.960 -0.001 0.000 0.268 136 G C -0.582 174.544 174.900 0.377 0.000 1.213 136 G CA -0.636 44.645 45.100 0.301 0.000 0.926 136 G HN 0.635 nan 8.290 nan 0.000 0.523 137 S N 0.000 115.907 115.700 0.344 0.000 2.498 137 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 137 S CA 0.000 58.353 58.200 0.254 0.000 1.107 137 S CB 0.000 63.273 63.200 0.122 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517