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 2b7f_1_F DATA FIRST_RESID 1 DATA SEQUENCE PVIPLDPARR PVIKAQVDTQ TSHPKTIEAL LDTGADMTVI PIALFSSNTP DATA SEQUENCE LKNTSVLGAG GQTQDHFKLT SLPVLIRLPF RTTPIVLTSC LVDTKNNWAI DATA SEQUENCE IGRDALQQCQ GVLYLP 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 V N 1.133 121.061 119.914 0.023 0.000 2.370 2 V HA 0.359 4.479 4.120 -0.000 0.000 0.279 2 V C 0.108 176.217 176.094 0.026 0.000 1.029 2 V CA -0.306 62.010 62.300 0.028 0.000 0.870 2 V CB 0.969 32.810 31.823 0.031 0.000 0.984 2 V HN 0.341 nan 8.190 nan 0.000 0.451 3 I N 8.221 128.805 120.570 0.025 0.000 2.359 3 I HA 0.376 4.546 4.170 -0.000 0.000 0.284 3 I C -1.641 174.487 176.117 0.018 0.000 1.018 3 I CA -1.497 59.812 61.300 0.015 0.000 1.173 3 I CB 1.311 39.314 38.000 0.005 0.000 1.326 3 I HN 0.506 nan 8.210 nan 0.000 0.462 4 P HA 0.231 nan 4.420 nan 0.000 0.270 4 P C -0.949 176.353 177.300 0.003 0.000 1.223 4 P CA -0.266 62.842 63.100 0.013 0.000 0.785 4 P CB 0.937 32.643 31.700 0.011 0.000 0.923 5 L N 1.637 122.858 121.223 -0.002 0.000 2.313 5 L HA 0.476 4.816 4.340 -0.000 0.000 0.283 5 L C 0.090 176.952 176.870 -0.012 0.000 1.013 5 L CA -0.436 54.397 54.840 -0.010 0.000 0.816 5 L CB 1.423 43.474 42.059 -0.015 0.000 1.236 5 L HN 0.355 nan 8.230 nan 0.000 0.419 6 D N 4.326 124.718 120.400 -0.013 0.000 2.863 6 D HA 0.325 4.965 4.640 -0.000 0.000 0.245 6 D C -1.867 174.425 176.300 -0.014 0.000 1.211 6 D CA -1.731 52.262 54.000 -0.012 0.000 0.888 6 D CB 2.694 43.488 40.800 -0.009 0.000 1.483 6 D HN 0.142 nan 8.370 nan 0.000 0.533 7 P HA -0.022 nan 4.420 nan 0.000 0.222 7 P C 0.830 178.124 177.300 -0.010 0.000 1.147 7 P CA 0.513 63.605 63.100 -0.012 0.000 0.790 7 P CB 0.290 31.985 31.700 -0.009 0.000 0.780 8 A N -0.273 122.542 122.820 -0.008 0.000 2.169 8 A HA 0.064 4.384 4.320 -0.000 0.000 0.212 8 A C 1.111 178.690 177.584 -0.008 0.000 1.153 8 A CA 0.246 52.280 52.037 -0.006 0.000 0.756 8 A CB -0.288 18.710 19.000 -0.003 0.000 0.813 8 A HN 0.159 nan 8.150 nan 0.000 0.471 9 R N 0.718 121.211 120.500 -0.012 0.000 2.500 9 R HA 0.326 4.666 4.340 -0.000 0.000 0.299 9 R C -1.005 175.283 176.300 -0.021 0.000 1.038 9 R CA -0.763 55.329 56.100 -0.014 0.000 0.903 9 R CB 1.463 31.757 30.300 -0.011 0.000 1.177 9 R HN 0.197 nan 8.270 nan 0.000 0.455 10 R N 3.218 123.701 120.500 -0.028 0.000 2.522 10 R HA 0.094 4.434 4.340 -0.000 0.000 0.284 10 R C -2.062 174.213 176.300 -0.042 0.000 1.032 10 R CA -1.471 54.603 56.100 -0.043 0.000 1.049 10 R CB 0.153 30.420 30.300 -0.055 0.000 0.956 10 R HN 0.376 nan 8.270 nan 0.000 0.422 11 P HA 0.042 nan 4.420 nan 0.000 0.273 11 P C -0.321 176.952 177.300 -0.046 0.000 1.319 11 P CA -0.074 63.003 63.100 -0.038 0.000 0.885 11 P CB 0.524 32.203 31.700 -0.035 0.000 1.015 12 V N 3.133 123.023 119.914 -0.039 0.000 2.715 12 V HA 0.814 4.934 4.120 -0.000 0.000 0.310 12 V C 0.135 176.206 176.094 -0.038 0.000 1.054 12 V CA -1.218 61.056 62.300 -0.042 0.000 0.928 12 V CB 1.994 33.794 31.823 -0.039 0.000 1.007 12 V HN 0.499 nan 8.190 nan 0.000 0.437 13 I N -0.997 119.548 120.570 -0.041 0.000 2.913 13 I HA 0.650 4.820 4.170 -0.000 0.000 0.302 13 I C -0.602 175.486 176.117 -0.048 0.000 1.246 13 I CA -1.155 60.118 61.300 -0.045 0.000 1.010 13 I CB 2.374 40.347 38.000 -0.044 0.000 1.259 13 I HN 0.520 nan 8.210 nan 0.000 0.434 14 K N 2.717 123.080 120.400 -0.062 0.000 2.270 14 K HA 0.733 5.053 4.320 -0.000 0.000 0.276 14 K C -0.408 176.154 176.600 -0.064 0.000 1.023 14 K CA -0.309 55.940 56.287 -0.063 0.000 0.955 14 K CB 1.461 33.914 32.500 -0.078 0.000 0.975 14 K HN 0.789 nan 8.250 nan 0.000 0.471 15 A N 2.335 125.125 122.820 -0.050 0.000 2.527 15 A HA 0.360 4.680 4.320 -0.000 0.000 0.293 15 A C -1.474 176.084 177.584 -0.043 0.000 1.117 15 A CA -0.693 51.317 52.037 -0.046 0.000 0.723 15 A CB 1.766 20.746 19.000 -0.033 0.000 1.313 15 A HN 0.639 nan 8.150 nan 0.000 0.411 16 Q N 0.837 120.613 119.800 -0.040 0.000 2.333 16 Q HA 0.580 4.920 4.340 -0.000 0.000 0.265 16 Q C -1.703 174.272 176.000 -0.043 0.000 0.989 16 Q CA -0.414 55.365 55.803 -0.039 0.000 0.842 16 Q CB 1.764 30.483 28.738 -0.030 0.000 1.262 16 Q HN 0.554 nan 8.270 nan 0.000 0.451 17 V N 3.330 123.207 119.914 -0.062 0.000 2.448 17 V HA 0.262 4.382 4.120 -0.000 0.000 0.295 17 V C -0.601 175.425 176.094 -0.113 0.000 1.025 17 V CA -0.763 61.491 62.300 -0.077 0.000 0.859 17 V CB 1.833 33.608 31.823 -0.080 0.000 0.988 17 V HN 0.659 nan 8.190 nan 0.000 0.431 18 D N 2.932 123.271 120.400 -0.100 0.000 2.440 18 D HA 0.249 4.889 4.640 -0.000 0.000 0.239 18 D C 1.130 177.346 176.300 -0.139 0.000 1.084 18 D CA -0.151 53.782 54.000 -0.113 0.000 0.843 18 D CB 2.040 42.805 40.800 -0.058 0.000 1.097 18 D HN 0.667 nan 8.370 nan 0.000 0.531 19 T N 0.616 115.020 114.554 -0.250 0.000 3.160 19 T HA -0.064 4.286 4.350 -0.000 0.000 0.257 19 T C 0.897 175.523 174.700 -0.123 0.000 1.147 19 T CA 0.294 62.193 62.100 -0.335 0.000 1.064 19 T CB -0.288 68.033 68.868 -0.912 0.000 0.949 19 T HN 0.612 nan 8.240 nan 0.000 0.526 20 Q N 0.160 119.913 119.800 -0.079 0.000 2.393 20 Q HA -0.224 4.116 4.340 -0.000 0.000 0.235 20 Q C 0.934 176.932 176.000 -0.003 0.000 0.823 20 Q CA 1.414 57.205 55.803 -0.021 0.000 1.284 20 Q CB -2.678 26.067 28.738 0.012 0.000 1.669 20 Q HN 0.902 nan 8.270 nan 0.000 0.597 21 T N -3.969 110.566 114.554 -0.031 0.000 3.040 21 T HA 0.379 4.729 4.350 -0.000 0.000 0.266 21 T C 0.301 175.001 174.700 0.001 0.000 1.005 21 T CA 0.514 62.626 62.100 0.021 0.000 0.906 21 T CB 0.765 69.698 68.868 0.108 0.000 1.082 21 T HN 0.460 nan 8.240 nan 0.000 0.531 22 S N 0.792 116.469 115.700 -0.039 0.000 2.645 22 S HA 0.320 4.790 4.470 -0.000 0.000 0.268 22 S C -0.867 173.705 174.600 -0.046 0.000 1.110 22 S CA -1.182 57.005 58.200 -0.021 0.000 0.823 22 S CB 0.420 63.585 63.200 -0.058 0.000 1.091 22 S HN 0.612 nan 8.310 nan 0.000 0.466 23 H N 0.375 119.420 119.070 -0.041 0.000 2.790 23 H HA 0.424 4.980 4.556 -0.000 0.000 0.358 23 H C -2.736 172.559 175.328 -0.056 0.000 1.103 23 H CA -1.068 54.956 56.048 -0.040 0.000 1.426 23 H CB -0.449 29.297 29.762 -0.026 0.000 1.424 23 H HN 0.440 nan 8.280 nan 0.000 0.599 24 P HA 0.026 nan 4.420 nan 0.000 0.265 24 P C -0.601 176.595 177.300 -0.174 0.000 1.187 24 P CA 0.431 63.459 63.100 -0.121 0.000 0.766 24 P CB 0.850 32.532 31.700 -0.029 0.000 0.820 25 K N 0.994 121.286 120.400 -0.180 0.000 2.328 25 K HA 0.446 4.766 4.320 -0.000 0.000 0.246 25 K C -0.157 176.397 176.600 -0.077 0.000 0.955 25 K CA -0.792 55.411 56.287 -0.140 0.000 0.817 25 K CB 1.330 33.716 32.500 -0.189 0.000 1.208 25 K HN 0.220 nan 8.250 nan 0.000 0.432 26 T N 2.818 117.344 114.554 -0.046 0.000 2.834 26 T HA 0.296 4.646 4.350 -0.000 0.000 0.298 26 T C 0.293 174.973 174.700 -0.034 0.000 0.966 26 T CA -0.235 61.843 62.100 -0.037 0.000 1.141 26 T CB -0.279 68.574 68.868 -0.026 0.000 0.905 26 T HN 0.489 nan 8.240 nan 0.000 0.535 27 I N -0.215 120.337 120.570 -0.031 0.000 3.108 27 I HA 0.720 4.890 4.170 -0.000 0.000 0.312 27 I C -0.543 175.562 176.117 -0.019 0.000 1.095 27 I CA -1.271 60.019 61.300 -0.018 0.000 1.000 27 I CB 2.384 40.379 38.000 -0.008 0.000 1.229 27 I HN 0.363 nan 8.210 nan 0.000 0.454 28 E N 1.924 122.117 120.200 -0.011 0.000 2.166 28 E HA 0.715 5.065 4.350 -0.000 0.000 0.275 28 E C -1.283 175.308 176.600 -0.015 0.000 0.941 28 E CA -0.911 55.479 56.400 -0.018 0.000 0.784 28 E CB 1.876 31.567 29.700 -0.014 0.000 1.115 28 E HN 0.819 nan 8.360 nan 0.000 0.399 29 A N 4.135 126.939 122.820 -0.027 0.000 2.393 29 A HA 0.417 4.737 4.320 -0.000 0.000 0.306 29 A C -1.274 176.276 177.584 -0.056 0.000 1.050 29 A CA -0.760 51.258 52.037 -0.032 0.000 0.724 29 A CB 1.089 20.077 19.000 -0.020 0.000 1.248 29 A HN 0.597 nan 8.150 nan 0.000 0.424 30 L N 2.599 123.768 121.223 -0.090 0.000 2.410 30 L HA 0.407 4.747 4.340 -0.000 0.000 0.273 30 L C -0.621 176.189 176.870 -0.100 0.000 1.144 30 L CA 0.223 54.989 54.840 -0.122 0.000 0.863 30 L CB 0.104 42.030 42.059 -0.221 0.000 1.140 30 L HN 0.580 nan 8.230 nan 0.000 0.463 31 L N 5.413 126.589 121.223 -0.078 0.000 2.278 31 L HA 0.328 4.668 4.340 -0.000 0.000 0.287 31 L C -0.510 176.319 176.870 -0.069 0.000 1.072 31 L CA -0.067 54.737 54.840 -0.059 0.000 0.819 31 L CB 0.686 42.721 42.059 -0.040 0.000 1.176 31 L HN 0.616 nan 8.230 nan 0.000 0.435 32 D N 1.406 121.766 120.400 -0.066 0.000 2.358 32 D HA 0.089 4.729 4.640 -0.000 0.000 0.253 32 D C 1.065 177.335 176.300 -0.049 0.000 1.288 32 D CA -0.408 53.547 54.000 -0.075 0.000 0.950 32 D CB 1.326 42.057 40.800 -0.115 0.000 1.197 32 D HN 0.536 nan 8.370 nan 0.000 0.550 33 T N -0.221 114.311 114.554 -0.037 0.000 3.098 33 T HA 0.034 4.384 4.350 -0.000 0.000 0.266 33 T C 1.559 176.245 174.700 -0.023 0.000 1.145 33 T CA 0.692 62.778 62.100 -0.024 0.000 1.092 33 T CB 0.034 68.892 68.868 -0.016 0.000 0.908 33 T HN 0.308 nan 8.240 nan 0.000 0.526 34 G N 0.258 109.040 108.800 -0.030 0.000 3.189 34 G HA2 0.558 4.518 3.960 -0.000 0.000 0.225 34 G HA3 0.558 4.518 3.960 -0.000 0.000 0.225 34 G C 0.281 175.168 174.900 -0.022 0.000 1.159 34 G CA -0.027 45.059 45.100 -0.024 0.000 0.763 34 G HN 0.798 nan 8.290 nan 0.000 0.549 35 A N 0.199 123.003 122.820 -0.027 0.000 2.318 35 A HA 0.570 4.890 4.320 -0.000 0.000 0.317 35 A C 0.465 178.037 177.584 -0.020 0.000 1.159 35 A CA -0.525 51.498 52.037 -0.022 0.000 0.799 35 A CB 1.143 20.127 19.000 -0.026 0.000 1.194 35 A HN 0.020 nan 8.150 nan 0.000 0.479 36 D N 1.543 121.929 120.400 -0.024 0.000 2.183 36 D HA 0.034 4.674 4.640 -0.000 0.000 0.203 36 D C 0.474 176.764 176.300 -0.017 0.000 0.969 36 D CA 1.644 55.632 54.000 -0.020 0.000 0.842 36 D CB 0.064 40.849 40.800 -0.024 0.000 0.957 36 D HN 0.652 nan 8.370 nan 0.000 0.484 37 M N -0.863 118.724 119.600 -0.021 0.000 2.593 37 M HA 0.255 4.735 4.480 -0.000 0.000 0.290 37 M C -0.233 176.070 176.300 0.004 0.000 1.244 37 M CA -0.616 54.679 55.300 -0.008 0.000 0.857 37 M CB 2.496 35.089 32.600 -0.012 0.000 1.738 37 M HN -0.426 nan 8.290 nan 0.000 0.461 38 T N 1.534 116.102 114.554 0.022 0.000 2.918 38 T HA 0.371 4.721 4.350 -0.000 0.000 0.302 38 T C -0.529 174.218 174.700 0.079 0.000 1.045 38 T CA -0.216 61.909 62.100 0.042 0.000 1.114 38 T CB 0.534 69.426 68.868 0.040 0.000 0.965 38 T HN 0.370 nan 8.240 nan 0.000 0.540 39 V N 5.281 125.267 119.914 0.119 0.000 2.444 39 V HA 0.541 4.661 4.120 -0.000 0.000 0.294 39 V C 0.068 176.290 176.094 0.213 0.000 1.022 39 V CA -0.821 61.605 62.300 0.210 0.000 0.850 39 V CB 1.165 33.189 31.823 0.336 0.000 0.992 39 V HN 0.767 nan 8.190 nan 0.000 0.426 40 I N 2.985 123.692 120.570 0.228 0.000 2.646 40 I HA 0.743 4.913 4.170 -0.000 0.000 0.299 40 I C -2.835 173.425 176.117 0.238 0.000 1.036 40 I CA -2.967 58.457 61.300 0.205 0.000 1.074 40 I CB 2.591 40.693 38.000 0.169 0.000 1.258 40 I HN 0.331 nan 8.210 nan 0.000 0.430 41 P HA 0.184 nan 4.420 nan 0.000 0.268 41 P C 0.796 178.225 177.300 0.215 0.000 1.204 41 P CA 0.003 63.202 63.100 0.164 0.000 0.768 41 P CB 0.954 32.723 31.700 0.115 0.000 0.842 42 I N 2.900 123.567 120.570 0.161 0.000 2.530 42 I HA -0.292 3.878 4.170 -0.000 0.000 0.257 42 I C 1.700 177.955 176.117 0.229 0.000 1.179 42 I CA 1.336 62.743 61.300 0.180 0.000 1.440 42 I CB -0.064 37.942 38.000 0.010 0.000 1.087 42 I HN 0.350 nan 8.210 nan 0.000 0.440 43 A N 0.221 123.122 122.820 0.135 0.000 2.216 43 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 43 A C 2.036 179.660 177.584 0.066 0.000 1.160 43 A CA 0.958 53.047 52.037 0.087 0.000 0.725 43 A CB -0.656 18.371 19.000 0.045 0.000 0.784 43 A HN 0.554 nan 8.150 nan 0.000 0.472 44 L N -1.915 119.351 121.223 0.072 0.000 2.418 44 L HA 0.138 4.478 4.340 -0.000 0.000 0.218 44 L C -0.042 176.708 176.870 -0.199 0.000 1.125 44 L CA -0.098 54.676 54.840 -0.111 0.000 0.835 44 L CB -0.141 41.785 42.059 -0.221 0.000 0.953 44 L HN 0.277 nan 8.230 nan 0.000 0.454 45 F N 0.062 120.000 119.950 -0.020 0.000 2.399 45 F HA 0.229 4.756 4.527 0.000 0.000 0.334 45 F C 1.198 176.991 175.800 -0.012 0.000 1.097 45 F CA -1.051 56.941 58.000 -0.013 0.000 1.076 45 F CB 0.992 39.990 39.000 -0.004 0.000 1.162 45 F HN -0.140 nan 8.300 nan 0.000 0.495 46 S N 0.889 116.680 115.700 0.151 0.000 2.576 46 S HA 0.027 4.497 4.470 -0.000 0.000 0.272 46 S C 1.167 175.827 174.600 0.100 0.000 1.352 46 S CA -0.295 57.963 58.200 0.098 0.000 1.021 46 S CB 0.892 64.134 63.200 0.070 0.000 0.887 46 S HN 0.669 nan 8.310 nan 0.000 0.542 47 S N 2.063 117.801 115.700 0.063 0.000 2.393 47 S HA -0.243 4.227 4.470 -0.000 0.000 0.234 47 S C 0.963 175.585 174.600 0.035 0.000 1.064 47 S CA 2.044 60.269 58.200 0.042 0.000 1.088 47 S CB -1.028 62.190 63.200 0.028 0.000 0.939 47 S HN 0.996 nan 8.310 nan 0.000 0.448 48 N N 1.409 120.133 118.700 0.040 0.000 3.209 48 N HA 0.206 4.946 4.740 -0.000 0.000 0.309 48 N C -1.159 174.374 175.510 0.038 0.000 1.384 48 N CA -0.134 52.934 53.050 0.030 0.000 1.173 48 N CB 0.031 38.533 38.487 0.025 0.000 1.460 48 N HN 0.004 nan 8.380 nan 0.000 0.534 49 T N 1.154 115.730 114.554 0.036 0.000 2.767 49 T HA 0.447 4.797 4.350 -0.000 0.000 0.284 49 T C -2.364 172.322 174.700 -0.023 0.000 0.973 49 T CA -1.183 60.935 62.100 0.030 0.000 0.996 49 T CB 1.360 70.276 68.868 0.080 0.000 0.927 49 T HN 0.238 nan 8.240 nan 0.000 0.456 50 P HA 0.620 nan 4.420 nan 0.000 0.285 50 P C -1.169 176.093 177.300 -0.064 0.000 1.259 50 P CA -0.611 62.469 63.100 -0.033 0.000 0.794 50 P CB 0.745 32.438 31.700 -0.012 0.000 0.940 51 L N 1.970 123.142 121.223 -0.085 0.000 2.445 51 L HA 0.432 4.772 4.340 -0.000 0.000 0.262 51 L C 0.306 177.137 176.870 -0.065 0.000 0.974 51 L CA -0.973 53.802 54.840 -0.108 0.000 0.822 51 L CB 2.386 44.325 42.059 -0.199 0.000 1.339 51 L HN 0.227 nan 8.230 nan 0.000 0.409 52 K N 1.641 122.015 120.400 -0.043 0.000 2.168 52 K HA 0.307 4.627 4.320 -0.000 0.000 0.258 52 K C -0.609 175.982 176.600 -0.016 0.000 1.010 52 K CA -0.820 55.453 56.287 -0.023 0.000 0.929 52 K CB 0.551 33.044 32.500 -0.010 0.000 0.998 52 K HN 0.429 nan 8.250 nan 0.000 0.479 53 N N 0.928 119.624 118.700 -0.007 0.000 2.503 53 N HA 0.150 4.890 4.740 -0.000 0.000 0.267 53 N C -0.162 175.359 175.510 0.018 0.000 1.214 53 N CA 0.294 53.348 53.050 0.007 0.000 0.959 53 N CB 1.516 40.006 38.487 0.005 0.000 1.142 53 N HN 0.530 nan 8.380 nan 0.000 0.455 54 T N -1.272 113.304 114.554 0.037 0.000 2.769 54 T HA 0.456 4.806 4.350 -0.000 0.000 0.306 54 T C -1.381 173.353 174.700 0.056 0.000 1.400 54 T CA -0.661 61.461 62.100 0.037 0.000 1.007 54 T CB 0.675 69.561 68.868 0.029 0.000 1.392 54 T HN 0.518 nan 8.240 nan 0.000 0.500 55 S N 0.797 116.517 115.700 0.034 0.000 2.536 55 S HA 0.861 5.331 4.470 -0.000 0.000 0.298 55 S C -1.137 173.462 174.600 -0.002 0.000 1.083 55 S CA -0.633 57.592 58.200 0.041 0.000 0.995 55 S CB 1.631 64.847 63.200 0.027 0.000 1.058 55 S HN 0.622 nan 8.310 nan 0.000 0.488 56 V N 2.634 122.543 119.914 -0.008 0.000 2.604 56 V HA 0.438 4.558 4.120 -0.000 0.000 0.305 56 V C -0.439 175.616 176.094 -0.066 0.000 1.043 56 V CA -0.854 61.374 62.300 -0.120 0.000 0.888 56 V CB 1.761 33.330 31.823 -0.422 0.000 0.995 56 V HN 0.938 nan 8.190 nan 0.000 0.429 57 L N 4.126 125.308 121.223 -0.068 0.000 2.278 57 L HA 0.671 5.011 4.340 -0.000 0.000 0.287 57 L C 0.704 177.557 176.870 -0.029 0.000 1.072 57 L CA 0.304 55.122 54.840 -0.036 0.000 0.819 57 L CB 0.713 42.756 42.059 -0.026 0.000 1.176 57 L HN 0.867 nan 8.230 nan 0.000 0.435 58 G N 1.603 110.397 108.800 -0.010 0.000 3.013 58 G HA2 0.514 4.474 3.960 -0.000 0.000 0.278 58 G HA3 0.514 4.474 3.960 -0.000 0.000 0.278 58 G C 0.577 175.493 174.900 0.027 0.000 1.353 58 G CA 0.134 45.247 45.100 0.022 0.000 1.043 58 G HN 0.700 nan 8.290 nan 0.000 0.523 59 A N -0.574 122.278 122.820 0.053 0.000 1.873 59 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 59 A C 2.277 179.873 177.584 0.019 0.000 1.193 59 A CA 2.437 54.500 52.037 0.043 0.000 0.629 59 A CB -1.007 18.034 19.000 0.068 0.000 0.826 59 A HN 1.407 nan 8.150 nan 0.000 0.447 60 G N -1.579 107.225 108.800 0.006 0.000 3.262 60 G HA2 0.492 4.452 3.960 -0.000 0.000 0.228 60 G HA3 0.492 4.452 3.960 -0.000 0.000 0.228 60 G C 0.694 175.586 174.900 -0.013 0.000 1.197 60 G CA 0.707 45.803 45.100 -0.006 0.000 0.819 60 G HN 1.660 nan 8.290 nan 0.000 0.531 61 G N -0.867 107.926 108.800 -0.010 0.000 2.384 61 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.668 61 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.668 61 G C -0.703 174.188 174.900 -0.014 0.000 1.280 61 G CA -0.604 44.489 45.100 -0.011 0.000 0.992 61 G HN 0.486 nan 8.290 nan 0.000 0.512 62 Q N -0.185 119.610 119.800 -0.008 0.000 2.288 62 Q HA 0.564 4.904 4.340 -0.000 0.000 0.258 62 Q C 0.055 176.059 176.000 0.006 0.000 0.957 62 Q CA 0.300 56.102 55.803 -0.002 0.000 0.919 62 Q CB 0.877 29.616 28.738 0.001 0.000 1.185 62 Q HN 0.829 nan 8.270 nan 0.000 0.408 63 T N 2.776 117.345 114.554 0.024 0.000 2.829 63 T HA 0.260 4.610 4.350 -0.000 0.000 0.280 63 T C 0.025 174.788 174.700 0.105 0.000 0.999 63 T CA -0.546 61.583 62.100 0.048 0.000 0.983 63 T CB 1.171 70.042 68.868 0.005 0.000 0.968 63 T HN 0.735 nan 8.240 nan 0.000 0.446 64 Q N 2.722 122.579 119.800 0.095 0.000 2.217 64 Q HA 0.169 4.509 4.340 -0.000 0.000 0.217 64 Q C 0.012 176.070 176.000 0.096 0.000 0.844 64 Q CA -0.039 55.821 55.803 0.095 0.000 0.957 64 Q CB 0.825 29.594 28.738 0.052 0.000 1.127 64 Q HN 0.642 nan 8.270 nan 0.000 0.503 65 D N -0.107 120.365 120.400 0.120 0.000 2.380 65 D HA 0.026 4.666 4.640 -0.000 0.000 0.212 65 D C 1.420 177.700 176.300 -0.033 0.000 1.021 65 D CA 0.588 54.617 54.000 0.049 0.000 0.884 65 D CB 0.263 41.090 40.800 0.046 0.000 1.001 65 D HN 0.364 nan 8.370 nan 0.000 0.506 66 H N -1.339 117.604 119.070 -0.211 0.000 2.544 66 H HA 0.134 4.690 4.556 -0.000 0.000 0.269 66 H C -0.075 174.781 175.328 -0.786 0.000 0.970 66 H CA 0.394 56.105 56.048 -0.560 0.000 1.219 66 H CB 0.716 29.960 29.762 -0.865 0.000 1.421 66 H HN 0.060 nan 8.280 nan 0.000 0.555 67 F N 0.205 120.185 119.950 0.051 0.000 2.603 67 F HA 0.479 5.006 4.527 -0.000 0.000 0.317 67 F C 0.027 175.818 175.800 -0.016 0.000 1.066 67 F CA -1.025 56.983 58.000 0.013 0.000 0.941 67 F CB 1.876 40.890 39.000 0.024 0.000 1.291 67 F HN -0.336 nan 8.300 nan 0.000 0.472 68 K N 1.128 121.629 120.400 0.168 0.000 2.495 68 K HA 0.631 4.951 4.320 -0.000 0.000 0.268 68 K C -1.622 175.005 176.600 0.045 0.000 1.008 68 K CA -0.945 55.375 56.287 0.056 0.000 0.882 68 K CB 3.089 35.565 32.500 -0.039 0.000 1.443 68 K HN 0.474 nan 8.250 nan 0.000 0.447 69 L N 1.574 122.801 121.223 0.007 0.000 2.322 69 L HA 0.317 4.657 4.340 -0.000 0.000 0.279 69 L C 0.616 177.470 176.870 -0.028 0.000 1.036 69 L CA -0.674 54.168 54.840 0.005 0.000 0.807 69 L CB 1.749 43.814 42.059 0.010 0.000 1.226 69 L HN 0.790 nan 8.230 nan 0.000 0.433 70 T N -1.718 112.837 114.554 0.001 0.000 2.913 70 T HA 0.153 4.503 4.350 -0.000 0.000 0.297 70 T C 0.911 175.630 174.700 0.033 0.000 1.029 70 T CA -0.376 61.735 62.100 0.019 0.000 1.104 70 T CB 1.313 70.263 68.868 0.137 0.000 0.964 70 T HN 0.691 nan 8.240 nan 0.000 0.532 71 S N 2.045 117.765 115.700 0.034 0.000 2.511 71 S HA 0.303 4.773 4.470 -0.000 0.000 0.214 71 S C 0.506 175.134 174.600 0.046 0.000 0.997 71 S CA -0.577 57.642 58.200 0.032 0.000 0.908 71 S CB -0.226 62.986 63.200 0.020 0.000 0.803 71 S HN 0.651 nan 8.310 nan 0.000 0.504 72 L N 1.732 122.997 121.223 0.070 0.000 2.334 72 L HA 0.564 4.904 4.340 -0.000 0.000 0.273 72 L C -2.709 174.208 176.870 0.078 0.000 1.013 72 L CA -2.774 52.107 54.840 0.069 0.000 0.816 72 L CB 1.448 43.553 42.059 0.076 0.000 1.278 72 L HN -0.120 nan 8.230 nan 0.000 0.431 73 P HA 0.030 nan 4.420 nan 0.000 0.269 73 P C -1.007 176.326 177.300 0.055 0.000 1.217 73 P CA -0.111 63.020 63.100 0.051 0.000 0.783 73 P CB 0.630 32.351 31.700 0.034 0.000 0.898 74 V N 2.617 122.560 119.914 0.047 0.000 2.604 74 V HA 0.375 4.495 4.120 -0.000 0.000 0.305 74 V C -0.016 176.085 176.094 0.012 0.000 1.043 74 V CA -0.618 61.700 62.300 0.030 0.000 0.888 74 V CB 1.550 33.407 31.823 0.056 0.000 0.995 74 V HN 0.292 nan 8.190 nan 0.000 0.429 75 L N 5.426 126.644 121.223 -0.008 0.000 2.317 75 L HA 0.679 5.019 4.340 -0.000 0.000 0.281 75 L C -0.811 176.050 176.870 -0.015 0.000 1.024 75 L CA -0.472 54.364 54.840 -0.007 0.000 0.810 75 L CB 1.716 43.771 42.059 -0.008 0.000 1.240 75 L HN 0.455 nan 8.230 nan 0.000 0.427 76 I N 2.870 123.436 120.570 -0.008 0.000 2.499 76 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 76 I C -0.439 175.673 176.117 -0.007 0.000 1.048 76 I CA -0.498 60.795 61.300 -0.011 0.000 1.062 76 I CB 2.365 40.362 38.000 -0.006 0.000 1.238 76 I HN 0.554 nan 8.210 nan 0.000 0.426 77 R N 6.117 126.610 120.500 -0.012 0.000 2.343 77 R HA 0.635 4.975 4.340 -0.000 0.000 0.320 77 R C -0.956 175.334 176.300 -0.017 0.000 0.956 77 R CA -0.661 55.434 56.100 -0.007 0.000 0.836 77 R CB 1.605 31.903 30.300 -0.003 0.000 1.151 77 R HN 0.501 nan 8.270 nan 0.000 0.450 78 L N 4.620 125.836 121.223 -0.012 0.000 2.439 78 L HA 0.293 4.633 4.340 -0.000 0.000 0.261 78 L C -1.193 175.651 176.870 -0.044 0.000 1.153 78 L CA -1.949 52.874 54.840 -0.028 0.000 0.808 78 L CB 0.561 42.611 42.059 -0.017 0.000 1.126 78 L HN 0.353 nan 8.230 nan 0.000 0.460 79 P HA -0.245 nan 4.420 nan 0.000 0.225 79 P C -0.139 177.013 177.300 -0.246 0.000 1.154 79 P CA 1.858 64.792 63.100 -0.277 0.000 0.933 79 P CB 0.068 31.538 31.700 -0.383 0.000 0.790 80 F N -1.276 118.673 119.950 -0.002 0.000 2.686 80 F HA 0.512 5.039 4.527 -0.000 0.000 0.365 80 F C 0.392 176.190 175.800 -0.003 0.000 1.196 80 F CA -0.660 57.338 58.000 -0.002 0.000 1.198 80 F CB 0.665 39.663 39.000 -0.003 0.000 1.454 80 F HN -0.321 nan 8.300 nan 0.000 0.539 81 R N -0.463 120.140 120.500 0.171 0.000 2.764 81 R HA 0.371 4.711 4.340 -0.000 0.000 0.250 81 R C 0.405 176.745 176.300 0.068 0.000 1.122 81 R CA -0.022 56.134 56.100 0.093 0.000 1.022 81 R CB 0.880 31.219 30.300 0.064 0.000 1.266 81 R HN 0.330 nan 8.270 nan 0.000 0.454 82 T N -1.464 113.120 114.554 0.051 0.000 2.976 82 T HA 0.064 4.414 4.350 -0.000 0.000 0.257 82 T C 0.649 175.366 174.700 0.027 0.000 1.051 82 T CA 0.586 62.709 62.100 0.039 0.000 1.141 82 T CB 0.023 68.909 68.868 0.031 0.000 0.881 82 T HN 0.470 nan 8.240 nan 0.000 0.461 83 T N 5.030 119.599 114.554 0.024 0.000 2.779 83 T HA 0.367 4.717 4.350 -0.000 0.000 0.296 83 T C -2.343 172.366 174.700 0.015 0.000 0.938 83 T CA -1.040 61.071 62.100 0.017 0.000 1.119 83 T CB 0.947 69.824 68.868 0.015 0.000 0.891 83 T HN 0.240 nan 8.240 nan 0.000 0.526 84 P HA 0.373 nan 4.420 nan 0.000 0.282 84 P C -0.193 177.112 177.300 0.008 0.000 1.249 84 P CA -0.648 62.456 63.100 0.008 0.000 0.806 84 P CB 0.769 32.472 31.700 0.006 0.000 0.984 85 I N 1.513 122.087 120.570 0.007 0.000 2.648 85 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 85 I C 0.268 176.390 176.117 0.008 0.000 1.153 85 I CA 0.086 61.391 61.300 0.007 0.000 1.426 85 I CB 0.478 38.482 38.000 0.006 0.000 1.381 85 I HN 0.034 nan 8.210 nan 0.000 0.571 86 V N 7.665 127.585 119.914 0.010 0.000 2.380 86 V HA 0.318 4.438 4.120 -0.000 0.000 0.286 86 V C 0.001 176.105 176.094 0.017 0.000 1.015 86 V CA -0.570 61.738 62.300 0.013 0.000 0.834 86 V CB 1.258 33.088 31.823 0.013 0.000 1.009 86 V HN 0.444 nan 8.190 nan 0.000 0.428 87 L N 3.811 125.047 121.223 0.021 0.000 2.305 87 L HA 0.295 4.635 4.340 -0.000 0.000 0.281 87 L C 1.711 178.599 176.870 0.030 0.000 1.085 87 L CA -0.130 54.726 54.840 0.026 0.000 0.813 87 L CB 1.287 43.366 42.059 0.034 0.000 1.157 87 L HN 0.606 nan 8.230 nan 0.000 0.436 88 T N 0.433 115.003 114.554 0.026 0.000 2.849 88 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 88 T C 0.726 175.447 174.700 0.035 0.000 1.066 88 T CA 1.371 63.487 62.100 0.027 0.000 1.130 88 T CB -0.050 68.831 68.868 0.021 0.000 0.864 88 T HN 0.651 nan 8.240 nan 0.000 0.481 89 S N -1.035 114.689 115.700 0.040 0.000 2.586 89 S HA 0.508 4.978 4.470 -0.000 0.000 0.277 89 S C -1.290 173.343 174.600 0.055 0.000 1.131 89 S CA -0.781 57.449 58.200 0.049 0.000 0.848 89 S CB 0.923 64.144 63.200 0.035 0.000 1.091 89 S HN 0.585 nan 8.310 nan 0.000 0.453 90 C N 2.945 122.290 119.300 0.076 0.000 3.318 90 C HA 0.755 5.215 4.460 -0.000 0.000 0.322 90 C C -1.041 174.004 174.990 0.092 0.000 1.398 90 C CA -1.096 57.970 59.018 0.079 0.000 1.339 90 C CB -0.204 27.591 27.740 0.091 0.000 1.668 90 C HN 0.985 nan 8.230 nan 0.000 0.462 91 L N 1.861 123.139 121.223 0.093 0.000 2.426 91 L HA 0.563 4.903 4.340 -0.000 0.000 0.271 91 L C -0.245 176.748 176.870 0.204 0.000 1.169 91 L CA -0.124 54.791 54.840 0.126 0.000 0.836 91 L CB 1.195 43.295 42.059 0.068 0.000 1.112 91 L HN 0.642 nan 8.230 nan 0.000 0.465 92 V N 1.576 121.616 119.914 0.209 0.000 2.444 92 V HA 0.177 4.297 4.120 -0.000 0.000 0.294 92 V C -0.338 175.872 176.094 0.193 0.000 1.022 92 V CA -0.762 61.643 62.300 0.175 0.000 0.850 92 V CB 1.721 33.519 31.823 -0.043 0.000 0.992 92 V HN 0.612 nan 8.190 nan 0.000 0.426 93 D N 3.575 124.082 120.400 0.179 0.000 2.336 93 D HA 0.098 4.738 4.640 -0.000 0.000 0.249 93 D C 1.442 177.670 176.300 -0.120 0.000 1.213 93 D CA 0.245 54.209 54.000 -0.059 0.000 0.870 93 D CB 1.806 42.611 40.800 0.009 0.000 1.076 93 D HN 0.740 nan 8.370 nan 0.000 0.483 94 T N 1.153 115.576 114.554 -0.219 0.000 3.035 94 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 94 T C 1.077 175.657 174.700 -0.201 0.000 1.109 94 T CA 0.528 62.519 62.100 -0.181 0.000 1.119 94 T CB 0.049 68.801 68.868 -0.193 0.000 0.900 94 T HN 0.259 nan 8.240 nan 0.000 0.503 95 K N 1.412 121.651 120.400 -0.269 0.000 2.410 95 K HA 0.195 4.515 4.320 -0.000 0.000 0.200 95 K C 0.227 176.750 176.600 -0.128 0.000 1.023 95 K CA -0.265 55.883 56.287 -0.231 0.000 1.149 95 K CB -0.184 32.118 32.500 -0.329 0.000 0.859 95 K HN 0.230 nan 8.250 nan 0.000 0.514 96 N N 1.624 120.278 118.700 -0.078 0.000 2.721 96 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 96 N C -0.063 175.467 175.510 0.034 0.000 1.072 96 N CA 0.673 53.722 53.050 -0.002 0.000 0.710 96 N CB -1.358 37.130 38.487 0.002 0.000 0.993 96 N HN 0.446 nan 8.380 nan 0.000 0.547 97 N N -1.549 117.172 118.700 0.034 0.000 2.368 97 N HA 0.104 4.844 4.740 -0.000 0.000 0.178 97 N C -0.459 175.309 175.510 0.430 0.000 1.076 97 N CA 0.462 53.590 53.050 0.130 0.000 0.889 97 N CB 0.256 38.732 38.487 -0.020 0.000 1.040 97 N HN 0.234 nan 8.380 nan 0.000 0.463 98 W N 0.323 121.660 121.300 0.062 0.000 3.022 98 W HA 0.738 5.398 4.660 -0.000 0.000 0.335 98 W C -1.319 175.251 176.519 0.085 0.000 1.133 98 W CA -1.612 55.783 57.345 0.085 0.000 1.219 98 W CB 1.137 30.680 29.460 0.140 0.000 1.409 98 W HN -0.318 nan 8.180 nan 0.000 0.507 99 A N 4.829 127.776 122.820 0.211 0.000 2.457 99 A HA 0.773 5.093 4.320 -0.000 0.000 0.283 99 A C -1.374 176.232 177.584 0.037 0.000 1.166 99 A CA -0.492 51.622 52.037 0.128 0.000 0.740 99 A CB 0.401 19.448 19.000 0.079 0.000 1.181 99 A HN 0.420 nan 8.150 nan 0.000 0.446 100 I N 3.040 123.639 120.570 0.049 0.000 2.509 100 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 100 I C -0.531 175.585 176.117 -0.002 0.000 1.020 100 I CA -0.493 60.790 61.300 -0.030 0.000 1.088 100 I CB 1.958 39.932 38.000 -0.043 0.000 1.267 100 I HN 0.504 nan 8.210 nan 0.000 0.430 101 I N 4.674 125.229 120.570 -0.025 0.000 2.307 101 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 101 I C 0.888 176.994 176.117 -0.019 0.000 1.021 101 I CA -0.037 61.256 61.300 -0.012 0.000 1.224 101 I CB 1.558 39.548 38.000 -0.016 0.000 1.376 101 I HN 0.714 nan 8.210 nan 0.000 0.470 102 G N 5.162 113.957 108.800 -0.008 0.000 2.531 102 G HA2 0.297 4.257 3.960 -0.000 0.000 0.281 102 G HA3 0.297 4.257 3.960 -0.000 0.000 0.281 102 G C 0.708 175.603 174.900 -0.009 0.000 1.382 102 G CA -0.453 44.640 45.100 -0.012 0.000 1.045 102 G HN 0.576 nan 8.290 nan 0.000 0.533 103 R N -0.349 120.146 120.500 -0.008 0.000 2.235 103 R HA -0.037 4.303 4.340 -0.000 0.000 0.213 103 R C 2.097 178.396 176.300 -0.001 0.000 1.059 103 R CA 1.222 57.319 56.100 -0.005 0.000 0.997 103 R CB 0.021 30.318 30.300 -0.006 0.000 0.884 103 R HN 0.687 nan 8.270 nan 0.000 0.462 104 D N 0.474 120.875 120.400 0.001 0.000 2.097 104 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 104 D C 1.584 177.887 176.300 0.006 0.000 0.989 104 D CA 1.508 55.511 54.000 0.004 0.000 0.827 104 D CB -0.328 40.476 40.800 0.007 0.000 0.966 104 D HN 0.137 nan 8.370 nan 0.000 0.456 105 A N 0.172 122.995 122.820 0.006 0.000 1.935 105 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 105 A C 2.465 180.051 177.584 0.003 0.000 1.178 105 A CA 0.469 52.510 52.037 0.006 0.000 0.640 105 A CB -0.712 18.292 19.000 0.006 0.000 0.825 105 A HN 0.231 nan 8.150 nan 0.000 0.447 106 L N -0.532 120.691 121.223 0.001 0.000 2.093 106 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 106 L C 2.852 179.724 176.870 0.003 0.000 1.085 106 L CA 1.747 56.587 54.840 0.001 0.000 0.755 106 L CB -0.477 41.581 42.059 -0.002 0.000 0.904 106 L HN 0.634 nan 8.230 nan 0.000 0.435 107 Q N -0.187 119.615 119.800 0.003 0.000 2.096 107 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 107 Q C 2.210 178.212 176.000 0.005 0.000 0.982 107 Q CA 1.658 57.464 55.803 0.004 0.000 0.850 107 Q CB 0.010 28.751 28.738 0.004 0.000 0.901 107 Q HN 0.494 nan 8.270 nan 0.000 0.422 108 Q N -0.114 119.689 119.800 0.005 0.000 2.084 108 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 108 Q C 2.315 178.318 176.000 0.006 0.000 0.978 108 Q CA 1.611 57.418 55.803 0.006 0.000 0.844 108 Q CB -0.381 28.361 28.738 0.007 0.000 0.898 108 Q HN 0.703 nan 8.270 nan 0.000 0.426 109 C N -0.373 118.930 119.300 0.006 0.000 2.693 109 C HA 0.308 4.768 4.460 -0.000 0.000 0.286 109 C C 0.427 175.421 174.990 0.006 0.000 1.277 109 C CA -0.595 58.428 59.018 0.007 0.000 1.705 109 C CB -0.958 26.787 27.740 0.008 0.000 1.879 109 C HN 0.467 nan 8.230 nan 0.000 0.607 110 Q N 0.288 120.091 119.800 0.005 0.000 2.478 110 Q HA -0.134 4.206 4.340 -0.000 0.000 0.286 110 Q C 0.596 176.598 176.000 0.004 0.000 1.299 110 Q CA 0.693 56.498 55.803 0.004 0.000 0.826 110 Q CB -1.955 26.784 28.738 0.002 0.000 1.199 110 Q HN 0.951 nan 8.270 nan 0.000 0.451 111 G N 0.181 108.984 108.800 0.006 0.000 2.527 111 G HA2 0.503 4.463 3.960 -0.000 0.000 0.248 111 G HA3 0.503 4.463 3.960 -0.000 0.000 0.248 111 G C 0.167 175.075 174.900 0.013 0.000 1.231 111 G CA 0.191 45.297 45.100 0.009 0.000 0.838 111 G HN 0.494 nan 8.290 nan 0.000 0.570 112 V N 0.103 120.030 119.914 0.022 0.000 2.971 112 V HA 0.617 4.737 4.120 -0.000 0.000 0.309 112 V C -0.206 175.923 176.094 0.058 0.000 1.130 112 V CA -1.278 61.044 62.300 0.037 0.000 0.964 112 V CB 1.666 33.513 31.823 0.039 0.000 1.029 112 V HN 0.717 nan 8.190 nan 0.000 0.427 113 L N 3.481 124.741 121.223 0.062 0.000 2.350 113 L HA 0.599 4.939 4.340 -0.000 0.000 0.275 113 L C -1.294 175.660 176.870 0.140 0.000 1.099 113 L CA -0.624 54.258 54.840 0.069 0.000 0.808 113 L CB 1.528 43.606 42.059 0.033 0.000 1.149 113 L HN 0.965 nan 8.230 nan 0.000 0.442 114 Y N 5.044 125.340 120.300 -0.006 0.000 2.331 114 Y HA 0.460 5.010 4.550 -0.000 0.000 0.326 114 Y C -1.515 174.382 175.900 -0.005 0.000 1.020 114 Y CA -1.024 57.073 58.100 -0.005 0.000 1.136 114 Y CB 1.140 39.597 38.460 -0.003 0.000 1.157 114 Y HN 0.348 nan 8.280 nan 0.000 0.444 115 L N 8.767 129.676 121.223 -0.523 0.000 2.276 115 L HA 0.510 4.850 4.340 -0.000 0.000 0.286 115 L C -1.823 174.622 176.870 -0.708 0.000 1.024 115 L CA -1.832 52.706 54.840 -0.503 0.000 0.826 115 L CB 0.494 42.419 42.059 -0.224 0.000 1.211 115 L HN 0.587 nan 8.230 nan 0.000 0.422 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.822 63.100 -0.463 0.000 0.800 116 P CB 0.000 31.567 31.700 -0.221 0.000 0.726