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 3opk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDVKSQDIS IPEAVVVLCT APDEATAQDL AAKVLAEKLA ACATLLPGAT DATA SEQUENCE SLYYWEGKLE QEYEVQMILK TTVSHQQALI DCLKSHHPYQ TPELLVLPVT DATA SEQUENCE HGDTDYLSWL NASLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 1.434 122.660 121.223 0.005 0.000 2.385 2 L HA 0.651 4.991 4.340 0.000 0.000 0.273 2 L C -1.692 175.181 176.870 0.006 0.000 0.990 2 L CA -0.323 54.520 54.840 0.005 0.000 0.821 2 L CB 1.601 43.663 42.059 0.005 0.000 1.279 2 L HN 0.216 nan 8.230 nan 0.000 0.412 3 D N 3.982 124.385 120.400 0.005 0.000 2.425 3 D HA 0.356 4.996 4.640 0.000 0.000 0.240 3 D C -1.254 175.050 176.300 0.006 0.000 1.080 3 D CA -0.161 53.843 54.000 0.006 0.000 0.836 3 D CB 2.121 42.925 40.800 0.006 0.000 1.125 3 D HN 0.293 nan 8.370 nan 0.000 0.525 4 V N 5.859 125.777 119.914 0.007 0.000 2.235 4 V HA 0.193 4.313 4.120 0.000 0.000 0.266 4 V C 1.493 177.592 176.094 0.008 0.000 1.055 4 V CA -0.578 61.726 62.300 0.006 0.000 0.844 4 V CB 1.017 32.843 31.823 0.005 0.000 1.097 4 V HN 0.442 nan 8.190 nan 0.000 0.453 5 K N 1.450 121.855 120.400 0.008 0.000 2.211 5 K HA -0.099 4.221 4.320 0.000 0.000 0.203 5 K C 1.959 178.568 176.600 0.014 0.000 1.050 5 K CA 1.549 57.844 56.287 0.012 0.000 0.945 5 K CB 0.070 32.576 32.500 0.011 0.000 0.732 5 K HN 0.730 nan 8.250 nan 0.000 0.451 6 S N -0.022 115.680 115.700 0.004 0.000 2.593 6 S HA -0.017 4.453 4.470 0.000 0.000 0.217 6 S C 0.846 175.446 174.600 0.001 0.000 0.966 6 S CA -0.023 58.174 58.200 -0.005 0.000 0.914 6 S CB 0.276 63.459 63.200 -0.029 0.000 0.776 6 S HN 0.215 nan 8.310 nan 0.000 0.523 7 Q N 1.021 120.827 119.800 0.010 0.000 3.007 7 Q HA 0.196 4.537 4.340 0.000 0.000 0.321 7 Q C -1.875 174.137 176.000 0.020 0.000 0.784 7 Q CA -0.102 55.710 55.803 0.016 0.000 0.990 7 Q CB 0.473 29.216 28.738 0.007 0.000 1.493 7 Q HN 0.200 nan 8.270 nan 0.000 0.382 8 D N 1.703 122.119 120.400 0.027 0.000 2.485 8 D HA 0.205 4.845 4.640 0.000 0.000 0.221 8 D C 0.995 177.311 176.300 0.027 0.000 1.112 8 D CA -0.244 53.771 54.000 0.025 0.000 0.911 8 D CB 0.558 41.374 40.800 0.026 0.000 1.019 8 D HN 0.547 nan 8.370 nan 0.000 0.516 9 I N 1.131 121.715 120.570 0.023 0.000 2.614 9 I HA -0.185 3.986 4.170 0.000 0.000 0.258 9 I C 1.912 178.042 176.117 0.022 0.000 1.189 9 I CA 0.437 61.751 61.300 0.024 0.000 1.462 9 I CB 0.121 38.133 38.000 0.020 0.000 1.092 9 I HN 0.205 nan 8.210 nan 0.000 0.442 10 S N 0.417 116.129 115.700 0.020 0.000 2.461 10 S HA 0.155 4.626 4.470 0.000 0.000 0.228 10 S C 1.016 175.629 174.600 0.020 0.000 1.005 10 S CA 0.683 58.894 58.200 0.018 0.000 0.942 10 S CB 0.048 63.257 63.200 0.016 0.000 0.776 10 S HN 0.279 nan 8.310 nan 0.000 0.514 11 I N 2.350 122.935 120.570 0.024 0.000 2.750 11 I HA 0.281 4.451 4.170 0.000 0.000 0.279 11 I C -2.852 173.284 176.117 0.031 0.000 1.206 11 I CA -2.002 59.313 61.300 0.025 0.000 1.101 11 I CB 1.485 39.500 38.000 0.024 0.000 1.431 11 I HN -0.096 nan 8.210 nan 0.000 0.551 12 P HA 0.181 nan 4.420 nan 0.000 0.275 12 P C 0.378 177.699 177.300 0.034 0.000 1.228 12 P CA -0.193 62.928 63.100 0.036 0.000 0.786 12 P CB 0.927 32.647 31.700 0.034 0.000 0.927 13 E N 0.509 120.731 120.200 0.037 0.000 2.371 13 E HA 0.225 4.575 4.350 0.000 0.000 0.194 13 E C 0.493 177.107 176.600 0.024 0.000 1.012 13 E CA 0.392 56.808 56.400 0.028 0.000 0.860 13 E CB 0.271 29.985 29.700 0.022 0.000 0.811 13 E HN 0.525 nan 8.360 nan 0.000 0.502 14 A N 0.325 123.165 122.820 0.033 0.000 2.511 14 A HA 0.550 4.870 4.320 0.000 0.000 0.293 14 A C -1.279 176.330 177.584 0.041 0.000 1.098 14 A CA -0.526 51.532 52.037 0.035 0.000 0.643 14 A CB 1.232 20.266 19.000 0.058 0.000 1.302 14 A HN 0.077 nan 8.150 nan 0.000 0.446 15 V N -2.646 117.293 119.914 0.043 0.000 3.114 15 V HA 0.922 5.042 4.120 0.000 0.000 0.308 15 V C -1.165 174.958 176.094 0.048 0.000 1.168 15 V CA -0.808 61.518 62.300 0.042 0.000 1.015 15 V CB 1.488 33.334 31.823 0.037 0.000 1.050 15 V HN 1.170 nan 8.190 nan 0.000 0.433 16 V N 2.566 122.506 119.914 0.043 0.000 2.444 16 V HA 0.569 4.689 4.120 0.000 0.000 0.294 16 V C -0.296 175.819 176.094 0.034 0.000 1.022 16 V CA -0.456 61.870 62.300 0.043 0.000 0.850 16 V CB 1.782 33.629 31.823 0.039 0.000 0.992 16 V HN 0.823 nan 8.190 nan 0.000 0.426 17 V N 6.515 126.450 119.914 0.033 0.000 2.394 17 V HA 0.461 4.581 4.120 0.000 0.000 0.282 17 V C -0.082 176.027 176.094 0.024 0.000 1.031 17 V CA -0.532 61.784 62.300 0.028 0.000 0.881 17 V CB 1.656 33.496 31.823 0.029 0.000 0.982 17 V HN 0.612 nan 8.190 nan 0.000 0.451 18 L N 4.813 126.047 121.223 0.019 0.000 2.275 18 L HA 0.573 4.913 4.340 0.000 0.000 0.288 18 L C -0.283 176.595 176.870 0.014 0.000 1.046 18 L CA -0.077 54.773 54.840 0.016 0.000 0.805 18 L CB 1.333 43.399 42.059 0.013 0.000 1.193 18 L HN 0.723 nan 8.230 nan 0.000 0.426 19 C N 2.294 121.605 119.300 0.018 0.000 2.609 19 C HA 0.673 5.133 4.460 0.000 0.000 0.313 19 C C 0.115 175.122 174.990 0.029 0.000 1.175 19 C CA -0.159 58.873 59.018 0.023 0.000 1.434 19 C CB 1.858 29.624 27.740 0.043 0.000 2.005 19 C HN 0.842 nan 8.230 nan 0.000 0.471 20 T N 4.408 118.982 114.554 0.034 0.000 2.771 20 T HA 0.710 5.061 4.350 0.000 0.000 0.281 20 T C -0.068 174.683 174.700 0.085 0.000 0.982 20 T CA -0.129 61.995 62.100 0.040 0.000 0.978 20 T CB 1.314 70.205 68.868 0.038 0.000 0.930 20 T HN 1.064 nan 8.240 nan 0.000 0.447 21 A N 4.670 127.494 122.820 0.007 0.000 2.355 21 A HA 0.769 5.089 4.320 0.000 0.000 0.324 21 A C -1.738 175.772 177.584 -0.122 0.000 1.117 21 A CA -1.914 50.045 52.037 -0.129 0.000 0.785 21 A CB 1.140 20.051 19.000 -0.147 0.000 1.254 21 A HN 0.512 nan 8.150 nan 0.000 0.453 22 P HA -0.004 nan 4.420 nan 0.000 0.223 22 P C -0.364 176.974 177.300 0.063 0.000 1.151 22 P CA 1.452 64.530 63.100 -0.036 0.000 0.787 22 P CB -0.117 31.551 31.700 -0.054 0.000 0.788 23 D N -3.286 117.124 120.400 0.016 0.000 2.671 23 D HA 0.095 4.736 4.640 0.000 0.000 0.273 23 D C 0.622 176.947 176.300 0.041 0.000 1.264 23 D CA -0.832 53.212 54.000 0.073 0.000 0.788 23 D CB 0.426 41.236 40.800 0.017 0.000 1.324 23 D HN -0.253 nan 8.370 nan 0.000 0.424 24 E N -0.090 120.155 120.200 0.074 0.000 2.077 24 E HA -0.179 4.171 4.350 0.000 0.000 0.193 24 E C 1.962 178.564 176.600 0.003 0.000 0.989 24 E CA 1.369 57.797 56.400 0.047 0.000 0.800 24 E CB -0.195 29.547 29.700 0.070 0.000 0.746 24 E HN 0.505 nan 8.360 nan 0.000 0.452 25 A N 0.234 123.049 122.820 -0.008 0.000 1.883 25 A HA -0.216 4.104 4.320 0.000 0.000 0.217 25 A C 2.393 179.952 177.584 -0.042 0.000 1.186 25 A CA 2.234 54.257 52.037 -0.023 0.000 0.624 25 A CB -1.062 17.924 19.000 -0.024 0.000 0.822 25 A HN 0.333 nan 8.150 nan 0.000 0.444 26 T N 0.097 114.613 114.554 -0.064 0.000 2.777 26 T HA 0.046 4.396 4.350 0.000 0.000 0.266 26 T C 2.207 176.839 174.700 -0.113 0.000 1.040 26 T CA 1.466 63.499 62.100 -0.111 0.000 1.141 26 T CB -0.417 68.338 68.868 -0.188 0.000 0.868 26 T HN 0.603 nan 8.240 nan 0.000 0.444 27 A N 1.361 124.129 122.820 -0.086 0.000 1.902 27 A HA -0.142 4.179 4.320 0.000 0.000 0.217 27 A C 2.271 179.829 177.584 -0.044 0.000 1.181 27 A CA 1.388 53.386 52.037 -0.066 0.000 0.623 27 A CB -0.611 18.368 19.000 -0.035 0.000 0.818 27 A HN 0.516 nan 8.150 nan 0.000 0.443 28 Q N -0.614 119.166 119.800 -0.034 0.000 2.170 28 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 28 Q C 1.311 177.289 176.000 -0.037 0.000 0.976 28 Q CA 1.422 57.210 55.803 -0.025 0.000 0.858 28 Q CB -0.126 28.602 28.738 -0.017 0.000 0.907 28 Q HN 0.591 nan 8.270 nan 0.000 0.433 29 D N 0.366 120.737 120.400 -0.049 0.000 2.123 29 D HA -0.072 4.569 4.640 0.000 0.000 0.200 29 D C 1.938 178.191 176.300 -0.079 0.000 0.976 29 D CA 0.725 54.690 54.000 -0.058 0.000 0.831 29 D CB -0.080 40.686 40.800 -0.056 0.000 0.974 29 D HN 0.167 nan 8.370 nan 0.000 0.469 30 L N 0.846 122.022 121.223 -0.077 0.000 1.989 30 L HA -0.199 4.141 4.340 0.000 0.000 0.211 30 L C 2.561 179.395 176.870 -0.060 0.000 1.071 30 L CA 1.344 56.141 54.840 -0.072 0.000 0.749 30 L CB -0.497 41.528 42.059 -0.056 0.000 0.890 30 L HN -0.019 nan 8.230 nan 0.000 0.431 31 A N 0.024 122.820 122.820 -0.042 0.000 1.892 31 A HA -0.259 4.061 4.320 0.000 0.000 0.218 31 A C 2.521 180.084 177.584 -0.035 0.000 1.188 31 A CA 2.093 54.115 52.037 -0.026 0.000 0.631 31 A CB -0.903 18.091 19.000 -0.011 0.000 0.822 31 A HN 0.442 nan 8.150 nan 0.000 0.447 32 A N -0.418 122.376 122.820 -0.043 0.000 1.940 32 A HA -0.186 4.134 4.320 0.000 0.000 0.219 32 A C 2.080 179.625 177.584 -0.066 0.000 1.176 32 A CA 2.531 54.541 52.037 -0.045 0.000 0.631 32 A CB -0.404 18.571 19.000 -0.042 0.000 0.814 32 A HN 0.488 nan 8.150 nan 0.000 0.446 33 K N 0.278 120.615 120.400 -0.105 0.000 2.001 33 K HA -0.095 4.225 4.320 0.000 0.000 0.208 33 K C 1.880 178.411 176.600 -0.114 0.000 1.048 33 K CA 2.102 58.295 56.287 -0.157 0.000 0.932 33 K CB -0.920 31.390 32.500 -0.316 0.000 0.715 33 K HN 0.496 nan 8.250 nan 0.000 0.437 34 V N -0.678 119.184 119.914 -0.087 0.000 2.515 34 V HA -0.097 4.023 4.120 0.000 0.000 0.250 34 V C 2.159 178.231 176.094 -0.036 0.000 1.058 34 V CA 1.522 63.794 62.300 -0.045 0.000 1.064 34 V CB -0.641 31.171 31.823 -0.018 0.000 0.675 34 V HN 0.211 nan 8.190 nan 0.000 0.461 35 L N 0.750 121.950 121.223 -0.037 0.000 2.027 35 L HA 0.023 4.363 4.340 0.000 0.000 0.206 35 L C 3.073 179.919 176.870 -0.040 0.000 1.074 35 L CA 1.605 56.425 54.840 -0.034 0.000 0.745 35 L CB -0.908 41.141 42.059 -0.018 0.000 0.898 35 L HN 0.396 nan 8.230 nan 0.000 0.433 36 A N -0.365 122.431 122.820 -0.040 0.000 1.940 36 A HA -0.192 4.128 4.320 0.000 0.000 0.219 36 A C 2.094 179.657 177.584 -0.034 0.000 1.176 36 A CA 1.491 53.506 52.037 -0.037 0.000 0.631 36 A CB -0.340 18.636 19.000 -0.040 0.000 0.814 36 A HN 0.372 nan 8.150 nan 0.000 0.446 37 E N -0.369 119.811 120.200 -0.034 0.000 2.482 37 E HA -0.041 4.309 4.350 0.000 0.000 0.196 37 E C -0.189 176.405 176.600 -0.010 0.000 1.047 37 E CA 0.501 56.890 56.400 -0.019 0.000 0.869 37 E CB -0.162 29.530 29.700 -0.013 0.000 0.836 37 E HN 0.647 nan 8.360 nan 0.000 0.520 38 K N -0.080 120.303 120.400 -0.028 0.000 3.117 38 K HA -0.184 4.136 4.320 0.000 0.000 0.269 38 K C 0.808 177.410 176.600 0.002 0.000 1.098 38 K CA 0.239 56.500 56.287 -0.043 0.000 0.785 38 K CB -1.848 30.620 32.500 -0.052 0.000 1.242 38 K HN 0.170 nan 8.250 nan 0.000 0.491 39 L N -0.837 120.397 121.223 0.019 0.000 2.416 39 L HA 0.192 4.532 4.340 0.000 0.000 0.216 39 L C 0.998 177.872 176.870 0.007 0.000 1.098 39 L CA 0.536 55.420 54.840 0.073 0.000 0.840 39 L CB 0.280 42.376 42.059 0.061 0.000 0.981 39 L HN 0.363 nan 8.230 nan 0.000 0.462 40 A N -1.074 121.721 122.820 -0.041 0.000 2.469 40 A HA 0.753 5.073 4.320 0.000 0.000 0.299 40 A C 0.324 177.842 177.584 -0.111 0.000 1.098 40 A CA 0.135 52.136 52.037 -0.060 0.000 0.737 40 A CB 1.432 20.424 19.000 -0.013 0.000 1.312 40 A HN 0.010 nan 8.150 nan 0.000 0.414 41 A N -0.646 122.097 122.820 -0.129 0.000 2.063 41 A HA 0.457 4.778 4.320 0.000 0.000 0.211 41 A C 0.792 178.390 177.584 0.024 0.000 1.177 41 A CA 1.111 53.013 52.037 -0.224 0.000 0.759 41 A CB -0.518 18.222 19.000 -0.433 0.000 0.857 41 A HN 1.790 nan 8.150 nan 0.000 0.468 42 C N -1.327 118.046 119.300 0.121 0.000 3.082 42 C HA 0.737 5.197 4.460 0.000 0.000 0.324 42 C C -0.919 174.137 174.990 0.109 0.000 1.210 42 C CA -0.028 59.107 59.018 0.195 0.000 1.366 42 C CB 0.903 28.831 27.740 0.312 0.000 1.756 42 C HN 0.893 nan 8.230 nan 0.000 0.485 43 A N 3.562 126.431 122.820 0.081 0.000 2.356 43 A HA 0.816 5.136 4.320 0.000 0.000 0.310 43 A C -0.369 177.242 177.584 0.045 0.000 1.075 43 A CA -0.199 51.869 52.037 0.052 0.000 0.746 43 A CB 1.395 20.414 19.000 0.031 0.000 1.221 43 A HN 0.889 nan 8.150 nan 0.000 0.443 44 T N 3.290 117.866 114.554 0.036 0.000 2.779 44 T HA 0.583 4.933 4.350 0.000 0.000 0.280 44 T C -0.375 174.332 174.700 0.012 0.000 0.987 44 T CA -0.119 61.995 62.100 0.023 0.000 0.966 44 T CB 0.385 69.264 68.868 0.019 0.000 0.933 44 T HN 0.467 nan 8.240 nan 0.000 0.442 45 L N 3.950 125.177 121.223 0.006 0.000 2.334 45 L HA 0.646 4.986 4.340 0.000 0.000 0.276 45 L C -0.667 176.198 176.870 -0.008 0.000 1.014 45 L CA -0.999 53.841 54.840 -0.001 0.000 0.815 45 L CB 1.506 43.566 42.059 0.001 0.000 1.268 45 L HN 0.431 nan 8.230 nan 0.000 0.428 46 L N 4.150 125.362 121.223 -0.019 0.000 2.462 46 L HA 0.401 4.741 4.340 0.000 0.000 0.255 46 L C -2.381 174.451 176.870 -0.063 0.000 1.076 46 L CA -1.465 53.355 54.840 -0.034 0.000 0.920 46 L CB 1.475 43.513 42.059 -0.036 0.000 1.214 46 L HN 0.316 nan 8.230 nan 0.000 0.472 47 P HA 0.214 nan 4.420 nan 0.000 0.272 47 P C 0.888 178.038 177.300 -0.249 0.000 1.240 47 P CA 0.241 63.292 63.100 -0.081 0.000 0.791 47 P CB 0.854 32.581 31.700 0.045 0.000 0.978 48 G N -0.559 107.807 108.800 -0.723 0.000 2.147 48 G HA2 -0.101 3.859 3.960 0.000 0.000 0.244 48 G HA3 -0.101 3.859 3.960 0.000 0.000 0.244 48 G C 0.390 174.958 174.900 -0.553 0.000 1.005 48 G CA 0.002 44.506 45.100 -0.993 0.000 0.713 48 G HN 0.817 nan 8.290 nan 0.000 0.515 49 A N -0.371 122.194 122.820 -0.426 0.000 2.351 49 A HA 0.744 5.064 4.320 0.000 0.000 0.257 49 A C 0.671 178.124 177.584 -0.218 0.000 1.087 49 A CA 0.964 52.867 52.037 -0.223 0.000 0.798 49 A CB 0.589 19.506 19.000 -0.138 0.000 1.033 49 A HN 0.766 nan 8.150 nan 0.000 0.488 50 T N 1.785 116.277 114.554 -0.102 0.000 2.824 50 T HA 0.524 4.874 4.350 0.000 0.000 0.280 50 T C -0.109 174.597 174.700 0.011 0.000 0.995 50 T CA -0.194 61.882 62.100 -0.040 0.000 1.009 50 T CB 1.141 69.996 68.868 -0.023 0.000 0.955 50 T HN 0.535 nan 8.240 nan 0.000 0.452 51 S N 2.693 118.431 115.700 0.064 0.000 2.454 51 S HA 0.667 5.137 4.470 0.000 0.000 0.306 51 S C -0.833 173.834 174.600 0.112 0.000 1.100 51 S CA -0.728 57.558 58.200 0.142 0.000 1.087 51 S CB 0.542 63.901 63.200 0.266 0.000 1.019 51 S HN 0.397 nan 8.310 nan 0.000 0.480 52 L N 4.183 125.476 121.223 0.118 0.000 2.385 52 L HA 0.744 5.084 4.340 0.000 0.000 0.273 52 L C -0.866 176.080 176.870 0.125 0.000 0.990 52 L CA -0.571 54.258 54.840 -0.019 0.000 0.821 52 L CB 1.058 43.106 42.059 -0.018 0.000 1.279 52 L HN 0.808 nan 8.230 nan 0.000 0.412 53 Y N 0.317 120.607 120.300 -0.018 0.000 2.702 53 Y HA 0.569 5.119 4.550 0.000 0.000 0.336 53 Y C -1.755 174.125 175.900 -0.032 0.000 1.203 53 Y CA -1.633 56.496 58.100 0.050 0.000 1.072 53 Y CB 0.579 39.093 38.460 0.089 0.000 1.327 53 Y HN 0.317 nan 8.280 nan 0.000 0.456 54 Y N 2.226 122.701 120.300 0.292 0.000 2.316 54 Y HA 0.313 4.863 4.550 0.000 0.000 0.331 54 Y C -0.366 175.830 175.900 0.493 0.000 1.083 54 Y CA -0.263 57.990 58.100 0.254 0.000 1.206 54 Y CB 1.109 39.657 38.460 0.147 0.000 1.195 54 Y HN 0.717 nan 8.280 nan 0.000 0.497 55 W N 2.541 124.004 121.300 0.271 0.000 3.042 55 W HA 0.426 5.086 4.660 0.001 0.000 0.337 55 W C -0.081 176.519 176.519 0.135 0.000 1.086 55 W CA -0.182 57.296 57.345 0.222 0.000 1.236 55 W CB 1.750 31.384 29.460 0.292 0.000 1.381 55 W HN 0.711 nan 8.180 nan 0.000 0.472 56 E N 2.286 122.201 120.200 -0.475 0.000 2.586 56 E HA -0.161 4.189 4.350 0.000 0.000 0.259 56 E C 0.978 177.526 176.600 -0.088 0.000 1.107 56 E CA 2.066 58.257 56.400 -0.348 0.000 0.754 56 E CB -1.981 27.528 29.700 -0.318 0.000 1.335 56 E HN 2.146 nan 8.360 nan 0.000 0.411 57 G N -4.097 104.709 108.800 0.010 0.000 2.176 57 G HA2 0.334 4.294 3.960 0.000 0.000 0.253 57 G HA3 0.334 4.294 3.960 0.000 0.000 0.253 57 G C 0.542 175.572 174.900 0.217 0.000 0.979 57 G CA 1.590 46.746 45.100 0.093 0.000 0.641 57 G HN 2.176 nan 8.290 nan 0.000 0.530 58 K N -0.444 120.079 120.400 0.206 0.000 2.371 58 K HA 0.895 5.215 4.320 0.000 0.000 0.251 58 K C -0.331 176.163 176.600 -0.177 0.000 0.934 58 K CA -0.440 55.898 56.287 0.085 0.000 0.798 58 K CB 1.775 34.296 32.500 0.035 0.000 1.204 58 K HN 1.387 nan 8.250 nan 0.000 0.427 59 L N 2.411 123.331 121.223 -0.505 0.000 2.363 59 L HA 0.328 4.668 4.340 0.000 0.000 0.286 59 L C -0.272 176.309 176.870 -0.481 0.000 1.106 59 L CA -0.093 54.233 54.840 -0.857 0.000 0.859 59 L CB 0.287 41.855 42.059 -0.818 0.000 1.223 59 L HN 0.688 nan 8.230 nan 0.000 0.446 60 E N 4.495 124.360 120.200 -0.558 0.000 2.283 60 E HA 0.363 4.713 4.350 0.000 0.000 0.271 60 E C -0.855 175.457 176.600 -0.481 0.000 1.031 60 E CA -0.349 55.741 56.400 -0.516 0.000 0.868 60 E CB 1.266 30.539 29.700 -0.711 0.000 1.094 60 E HN 0.601 nan 8.360 nan 0.000 0.401 61 Q N 1.435 121.070 119.800 -0.276 0.000 2.292 61 Q HA 0.353 4.693 4.340 0.000 0.000 0.270 61 Q C -0.708 175.253 176.000 -0.065 0.000 1.024 61 Q CA -0.606 55.104 55.803 -0.155 0.000 0.768 61 Q CB 2.236 30.923 28.738 -0.085 0.000 1.250 61 Q HN 0.289 nan 8.270 nan 0.000 0.447 62 E N 1.662 121.866 120.200 0.007 0.000 2.293 62 E HA 0.184 4.535 4.350 0.000 0.000 0.270 62 E C -1.508 175.184 176.600 0.153 0.000 0.879 62 E CA -0.763 55.699 56.400 0.103 0.000 0.756 62 E CB 2.392 32.193 29.700 0.168 0.000 1.208 62 E HN 0.564 nan 8.360 nan 0.000 0.428 63 Y N 2.047 122.370 120.300 0.039 0.000 2.465 63 Y HA 0.130 4.680 4.550 0.001 0.000 0.331 63 Y C 0.145 176.076 175.900 0.052 0.000 1.102 63 Y CA 0.785 58.907 58.100 0.036 0.000 1.358 63 Y CB 0.607 39.081 38.460 0.023 0.000 1.213 63 Y HN 0.398 nan 8.280 nan 0.000 0.525 64 E N 3.478 123.675 120.200 -0.005 0.000 2.459 64 E HA 0.490 4.841 4.350 0.000 0.000 0.275 64 E C -1.637 174.910 176.600 -0.088 0.000 0.987 64 E CA -1.208 55.230 56.400 0.063 0.000 0.828 64 E CB 2.353 32.106 29.700 0.089 0.000 1.428 64 E HN 0.367 nan 8.360 nan 0.000 0.457 65 V N 1.722 121.626 119.914 -0.017 0.000 2.448 65 V HA 0.191 4.312 4.120 0.000 0.000 0.295 65 V C -0.465 175.612 176.094 -0.028 0.000 1.025 65 V CA -0.717 61.559 62.300 -0.040 0.000 0.859 65 V CB 1.418 33.240 31.823 -0.002 0.000 0.988 65 V HN 0.514 nan 8.190 nan 0.000 0.431 66 Q N 4.849 124.626 119.800 -0.038 0.000 2.295 66 Q HA 0.490 4.830 4.340 0.000 0.000 0.259 66 Q C -0.695 175.299 176.000 -0.010 0.000 0.976 66 Q CA 0.410 56.202 55.803 -0.019 0.000 0.923 66 Q CB 0.958 29.682 28.738 -0.022 0.000 1.185 66 Q HN 0.702 nan 8.270 nan 0.000 0.410 67 M N 4.749 124.350 119.600 0.002 0.000 2.336 67 M HA 0.472 4.952 4.480 0.000 0.000 0.342 67 M C -0.702 175.606 176.300 0.013 0.000 1.128 67 M CA -0.522 54.782 55.300 0.007 0.000 1.016 67 M CB 1.385 33.992 32.600 0.012 0.000 1.665 67 M HN 0.514 nan 8.290 nan 0.000 0.445 68 I N 4.666 125.246 120.570 0.017 0.000 2.448 68 I HA 0.392 4.562 4.170 0.000 0.000 0.281 68 I C -1.284 174.854 176.117 0.034 0.000 1.027 68 I CA -0.466 60.848 61.300 0.023 0.000 1.111 68 I CB 1.145 39.157 38.000 0.020 0.000 1.236 68 I HN 0.514 nan 8.210 nan 0.000 0.452 69 L N 6.310 127.555 121.223 0.037 0.000 2.346 69 L HA 0.554 4.894 4.340 0.000 0.000 0.276 69 L C -0.363 176.539 176.870 0.054 0.000 1.006 69 L CA -0.671 54.196 54.840 0.044 0.000 0.817 69 L CB 1.469 43.548 42.059 0.033 0.000 1.272 69 L HN 0.308 nan 8.230 nan 0.000 0.421 70 K N 1.054 121.498 120.400 0.073 0.000 2.206 70 K HA 0.827 5.147 4.320 0.000 0.000 0.264 70 K C -0.317 176.304 176.600 0.035 0.000 0.967 70 K CA -0.322 56.022 56.287 0.094 0.000 0.844 70 K CB 1.912 34.530 32.500 0.197 0.000 1.099 70 K HN 0.639 nan 8.250 nan 0.000 0.441 71 T N -0.204 114.358 114.554 0.013 0.000 2.649 71 T HA 0.520 4.870 4.350 0.000 0.000 0.305 71 T C -1.314 173.361 174.700 -0.042 0.000 1.409 71 T CA -0.525 61.543 62.100 -0.053 0.000 1.021 71 T CB 0.625 69.475 68.868 -0.030 0.000 1.726 71 T HN 0.657 nan 8.240 nan 0.000 0.475 72 T N -0.716 113.800 114.554 -0.062 0.000 2.942 72 T HA 0.602 4.952 4.350 0.000 0.000 0.289 72 T C 1.332 176.067 174.700 0.058 0.000 1.044 72 T CA -0.388 61.704 62.100 -0.012 0.000 1.023 72 T CB 1.088 69.929 68.868 -0.045 0.000 1.123 72 T HN 0.281 nan 8.240 nan 0.000 0.512 73 V N 1.646 121.592 119.914 0.054 0.000 2.392 73 V HA -0.189 3.931 4.120 0.000 0.000 0.249 73 V C 3.061 179.200 176.094 0.074 0.000 1.059 73 V CA 2.533 64.866 62.300 0.055 0.000 1.051 73 V CB -1.233 30.614 31.823 0.039 0.000 0.658 73 V HN 1.093 nan 8.190 nan 0.000 0.455 74 S N -0.145 115.623 115.700 0.112 0.000 2.419 74 S HA -0.247 4.224 4.470 0.000 0.000 0.233 74 S C 1.661 176.286 174.600 0.043 0.000 1.016 74 S CA 1.716 59.971 58.200 0.091 0.000 0.974 74 S CB -0.550 62.724 63.200 0.123 0.000 0.786 74 S HN 0.748 nan 8.310 nan 0.000 0.492 75 H N 1.677 120.736 119.070 -0.019 0.000 2.551 75 H HA 0.216 4.772 4.556 0.000 0.000 0.271 75 H C 2.276 177.598 175.328 -0.011 0.000 0.984 75 H CA 0.694 56.730 56.048 -0.020 0.000 1.164 75 H CB -0.191 29.552 29.762 -0.032 0.000 1.437 75 H HN 0.764 nan 8.280 nan 0.000 0.550 76 Q N 0.422 120.279 119.800 0.095 0.000 2.124 76 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 76 Q C 1.784 177.806 176.000 0.037 0.000 0.977 76 Q CA 1.586 57.424 55.803 0.059 0.000 0.850 76 Q CB 0.031 28.795 28.738 0.044 0.000 0.901 76 Q HN 0.317 nan 8.270 nan 0.000 0.429 77 Q N 0.998 120.809 119.800 0.020 0.000 2.083 77 Q HA -0.005 4.335 4.340 0.000 0.000 0.198 77 Q C 2.092 178.097 176.000 0.008 0.000 0.969 77 Q CA 1.943 57.751 55.803 0.008 0.000 0.838 77 Q CB -0.490 28.246 28.738 -0.003 0.000 0.900 77 Q HN 0.503 nan 8.270 nan 0.000 0.436 78 A N 0.332 123.151 122.820 -0.001 0.000 1.902 78 A HA -0.152 4.168 4.320 0.000 0.000 0.217 78 A C 1.984 179.585 177.584 0.028 0.000 1.181 78 A CA 1.527 53.564 52.037 -0.000 0.000 0.623 78 A CB -0.938 18.041 19.000 -0.036 0.000 0.818 78 A HN 0.475 nan 8.150 nan 0.000 0.443 79 L N 0.215 121.464 121.223 0.044 0.000 1.989 79 L HA -0.151 4.189 4.340 0.000 0.000 0.211 79 L C 2.279 179.175 176.870 0.044 0.000 1.071 79 L CA 1.944 56.813 54.840 0.049 0.000 0.749 79 L CB -0.624 41.467 42.059 0.053 0.000 0.890 79 L HN 0.455 nan 8.230 nan 0.000 0.431 80 I N -0.286 120.305 120.570 0.035 0.000 2.208 80 I HA -0.316 3.854 4.170 0.000 0.000 0.245 80 I C 2.068 178.205 176.117 0.032 0.000 1.097 80 I CA 1.514 62.831 61.300 0.029 0.000 1.363 80 I CB -0.603 37.408 38.000 0.018 0.000 1.051 80 I HN 0.321 nan 8.210 nan 0.000 0.413 81 D N 0.089 120.506 120.400 0.029 0.000 2.117 81 D HA -0.194 4.446 4.640 0.000 0.000 0.197 81 D C 2.190 178.523 176.300 0.055 0.000 0.987 81 D CA 1.132 55.150 54.000 0.029 0.000 0.829 81 D CB -0.564 40.247 40.800 0.017 0.000 0.961 81 D HN 0.393 nan 8.370 nan 0.000 0.460 82 C N 0.309 119.656 119.300 0.079 0.000 2.446 82 C HA -0.038 4.422 4.460 0.000 0.000 0.277 82 C C 2.803 177.916 174.990 0.205 0.000 1.275 82 C CA 0.289 59.399 59.018 0.154 0.000 1.727 82 C CB -1.220 26.590 27.740 0.117 0.000 2.010 82 C HN 0.270 nan 8.230 nan 0.000 0.486 83 L N 0.807 122.105 121.223 0.126 0.000 2.017 83 L HA -0.162 4.178 4.340 0.000 0.000 0.208 83 L C 2.737 179.699 176.870 0.152 0.000 1.073 83 L CA 2.199 57.118 54.840 0.131 0.000 0.745 83 L CB -0.745 41.368 42.059 0.089 0.000 0.894 83 L HN 0.394 nan 8.230 nan 0.000 0.432 84 K N -0.327 120.125 120.400 0.088 0.000 2.026 84 K HA -0.218 4.102 4.320 0.000 0.000 0.208 84 K C 2.404 179.042 176.600 0.064 0.000 1.048 84 K CA 1.705 58.024 56.287 0.053 0.000 0.929 84 K CB -0.164 32.342 32.500 0.010 0.000 0.713 84 K HN 0.137 nan 8.250 nan 0.000 0.439 85 S N -0.361 115.358 115.700 0.031 0.000 2.383 85 S HA -0.182 4.288 4.470 0.000 0.000 0.229 85 S C 1.526 176.052 174.600 -0.124 0.000 1.030 85 S CA 1.492 59.653 58.200 -0.065 0.000 1.002 85 S CB -0.321 62.800 63.200 -0.131 0.000 0.829 85 S HN 0.536 nan 8.310 nan 0.000 0.467 86 H N -0.831 118.268 119.070 0.050 0.000 2.563 86 H HA 0.287 4.843 4.556 0.000 0.000 0.264 86 H C 0.686 176.034 175.328 0.034 0.000 0.957 86 H CA 0.439 56.506 56.048 0.031 0.000 1.173 86 H CB 0.077 29.846 29.762 0.011 0.000 1.420 86 H HN 0.385 nan 8.280 nan 0.000 0.551 87 H N 1.802 120.905 119.070 0.056 0.000 2.582 87 H HA 0.027 4.584 4.556 0.000 0.000 0.345 87 H C -1.501 173.828 175.328 0.001 0.000 1.104 87 H CA -2.156 53.887 56.048 -0.008 0.000 1.390 87 H CB 1.583 31.322 29.762 -0.038 0.000 1.461 87 H HN 0.142 nan 8.280 nan 0.000 0.551 88 P HA -0.109 nan 4.420 nan 0.000 0.221 88 P C 0.032 177.540 177.300 0.347 0.000 1.150 88 P CA 0.862 64.055 63.100 0.154 0.000 0.800 88 P CB 0.205 31.939 31.700 0.057 0.000 0.787 89 Y N 0.414 120.910 120.300 0.327 0.000 2.326 89 Y HA 0.126 4.677 4.550 0.001 0.000 0.333 89 Y C 2.062 177.964 175.900 0.003 0.000 1.240 89 Y CA -1.009 57.147 58.100 0.092 0.000 1.365 89 Y CB 0.093 38.533 38.460 -0.033 0.000 1.289 89 Y HN -0.113 nan 8.280 nan 0.000 0.548 90 Q N 0.843 120.705 119.800 0.103 0.000 2.137 90 Q HA -0.019 4.321 4.340 0.000 0.000 0.198 90 Q C -0.088 175.909 176.000 -0.005 0.000 0.960 90 Q CA 1.465 57.289 55.803 0.036 0.000 0.847 90 Q CB 0.127 28.873 28.738 0.014 0.000 0.915 90 Q HN 0.687 nan 8.270 nan 0.000 0.448 91 T N 2.983 117.512 114.554 -0.041 0.000 3.504 91 T HA 0.366 4.717 4.350 0.000 0.000 0.286 91 T C -2.615 172.018 174.700 -0.111 0.000 1.530 91 T CA -1.179 60.877 62.100 -0.073 0.000 1.652 91 T CB 1.107 69.939 68.868 -0.060 0.000 0.895 91 T HN 0.227 nan 8.240 nan 0.000 0.674 92 P HA 0.241 nan 4.420 nan 0.000 0.274 92 P C -0.118 177.076 177.300 -0.177 0.000 1.246 92 P CA -0.490 62.436 63.100 -0.289 0.000 0.795 92 P CB 0.991 32.114 31.700 -0.961 0.000 1.006 93 E N 1.139 121.265 120.200 -0.123 0.000 2.415 93 E HA 0.196 4.546 4.350 0.000 0.000 0.260 93 E C -1.028 175.536 176.600 -0.061 0.000 1.016 93 E CA -0.006 56.351 56.400 -0.072 0.000 0.924 93 E CB -0.250 29.426 29.700 -0.041 0.000 0.961 93 E HN 0.324 nan 8.360 nan 0.000 0.459 94 L N 6.617 127.815 121.223 -0.041 0.000 2.518 94 L HA 0.400 4.741 4.340 0.000 0.000 0.262 94 L C -1.110 175.755 176.870 -0.008 0.000 0.982 94 L CA -0.332 54.494 54.840 -0.023 0.000 0.873 94 L CB 0.841 42.883 42.059 -0.027 0.000 1.198 94 L HN 0.549 nan 8.230 nan 0.000 0.427 95 L N 3.401 124.625 121.223 0.001 0.000 2.388 95 L HA 0.755 5.096 4.340 0.000 0.000 0.264 95 L C -0.920 175.958 176.870 0.013 0.000 0.998 95 L CA -1.009 53.835 54.840 0.007 0.000 0.817 95 L CB 2.902 44.965 42.059 0.007 0.000 1.338 95 L HN 0.111 nan 8.230 nan 0.000 0.414 96 V N 3.297 123.220 119.914 0.016 0.000 2.588 96 V HA 0.527 4.648 4.120 0.000 0.000 0.304 96 V C -0.389 175.718 176.094 0.021 0.000 1.042 96 V CA -0.484 61.828 62.300 0.020 0.000 0.877 96 V CB 2.161 33.998 31.823 0.022 0.000 0.996 96 V HN 0.479 nan 8.190 nan 0.000 0.425 97 L N 6.380 127.617 121.223 0.024 0.000 2.346 97 L HA 0.609 4.949 4.340 0.000 0.000 0.276 97 L C -2.477 174.410 176.870 0.029 0.000 1.006 97 L CA -1.795 53.059 54.840 0.024 0.000 0.817 97 L CB 2.776 44.849 42.059 0.023 0.000 1.272 97 L HN 0.414 nan 8.230 nan 0.000 0.421 98 P HA 0.169 nan 4.420 nan 0.000 0.285 98 P C -0.829 176.494 177.300 0.038 0.000 1.259 98 P CA -0.331 62.789 63.100 0.033 0.000 0.794 98 P CB 1.838 33.557 31.700 0.030 0.000 0.940 99 V N 3.763 123.704 119.914 0.044 0.000 2.350 99 V HA 0.152 4.272 4.120 0.000 0.000 0.276 99 V C 1.705 177.835 176.094 0.060 0.000 1.028 99 V CA 0.090 62.422 62.300 0.053 0.000 0.860 99 V CB 0.707 32.564 31.823 0.057 0.000 0.990 99 V HN 0.708 nan 8.190 nan 0.000 0.453 100 T N 0.472 115.072 114.554 0.076 0.000 3.065 100 T HA 0.157 4.507 4.350 0.000 0.000 0.252 100 T C 0.365 175.160 174.700 0.160 0.000 1.099 100 T CA 0.432 62.586 62.100 0.090 0.000 1.063 100 T CB -0.071 68.841 68.868 0.074 0.000 0.948 100 T HN 0.704 nan 8.240 nan 0.000 0.506 101 H N -0.853 118.235 119.070 0.030 0.000 3.064 101 H HA 0.607 5.164 4.556 0.000 0.000 0.352 101 H C -0.791 174.564 175.328 0.045 0.000 1.260 101 H CA -0.132 55.935 56.048 0.033 0.000 1.160 101 H CB 1.682 31.458 29.762 0.023 0.000 1.879 101 H HN 0.340 nan 8.280 nan 0.000 0.544 102 G N 1.773 110.183 108.800 -0.649 0.000 2.698 102 G HA2 0.342 4.302 3.960 0.000 0.000 0.293 102 G HA3 0.342 4.302 3.960 0.000 0.000 0.293 102 G C -1.428 173.263 174.900 -0.349 0.000 1.437 102 G CA -0.861 44.063 45.100 -0.294 0.000 0.852 102 G HN 0.763 nan 8.290 nan 0.000 0.499 103 D N 0.047 120.384 120.400 -0.105 0.000 2.488 103 D HA 0.239 4.879 4.640 0.000 0.000 0.238 103 D C 1.698 178.006 176.300 0.013 0.000 1.138 103 D CA 0.702 54.687 54.000 -0.025 0.000 0.873 103 D CB 0.925 41.743 40.800 0.031 0.000 1.183 103 D HN 0.183 nan 8.370 nan 0.000 0.458 104 T N 2.543 117.099 114.554 0.003 0.000 2.674 104 T HA -0.162 4.189 4.350 0.000 0.000 0.265 104 T C 1.079 175.808 174.700 0.048 0.000 1.039 104 T CA 1.314 63.423 62.100 0.015 0.000 1.150 104 T CB -0.228 68.654 68.868 0.022 0.000 0.864 104 T HN 0.503 nan 8.240 nan 0.000 0.427 105 D N -0.040 120.398 120.400 0.064 0.000 2.149 105 D HA -0.085 4.555 4.640 0.000 0.000 0.198 105 D C 1.704 178.080 176.300 0.127 0.000 0.990 105 D CA 0.962 55.008 54.000 0.078 0.000 0.839 105 D CB -0.402 40.435 40.800 0.061 0.000 0.948 105 D HN 0.484 nan 8.370 nan 0.000 0.460 106 Y N 1.247 121.569 120.300 0.036 0.000 2.200 106 Y HA -0.132 4.419 4.550 0.000 0.000 0.290 106 Y C 2.271 178.264 175.900 0.156 0.000 1.137 106 Y CA 1.183 59.334 58.100 0.086 0.000 1.163 106 Y CB -0.183 38.293 38.460 0.027 0.000 0.988 106 Y HN -0.110 nan 8.280 nan 0.000 0.518 107 L N -0.958 120.313 121.223 0.080 0.000 2.131 107 L HA -0.216 4.124 4.340 0.000 0.000 0.210 107 L C 2.773 179.607 176.870 -0.061 0.000 1.092 107 L CA 1.455 56.284 54.840 -0.019 0.000 0.759 107 L CB -0.756 41.309 42.059 0.011 0.000 0.903 107 L HN 0.224 nan 8.230 nan 0.000 0.435 108 S N -0.551 115.143 115.700 -0.010 0.000 2.382 108 S HA -0.253 4.217 4.470 0.000 0.000 0.228 108 S C 1.742 176.334 174.600 -0.014 0.000 1.027 108 S CA 1.260 59.455 58.200 -0.009 0.000 0.991 108 S CB -0.362 62.854 63.200 0.027 0.000 0.823 108 S HN 0.572 nan 8.310 nan 0.000 0.469 109 W N 1.457 122.638 121.300 -0.198 0.000 2.381 109 W HA 0.025 4.685 4.660 0.000 0.000 0.301 109 W C 1.830 178.181 176.519 -0.280 0.000 1.205 109 W CA 1.075 58.289 57.345 -0.218 0.000 1.285 109 W CB -0.639 28.687 29.460 -0.224 0.000 1.133 109 W HN 0.358 nan 8.180 nan 0.000 0.521 110 L N 1.765 122.765 121.223 -0.371 0.000 1.994 110 L HA -0.249 4.091 4.340 0.000 0.000 0.208 110 L C 2.205 178.787 176.870 -0.481 0.000 1.071 110 L CA 2.295 56.798 54.840 -0.562 0.000 0.745 110 L CB -1.252 40.572 42.059 -0.391 0.000 0.892 110 L HN -0.007 nan 8.230 nan 0.000 0.431 111 N N -0.094 118.418 118.700 -0.313 0.000 2.104 111 N HA -0.178 4.562 4.740 0.000 0.000 0.190 111 N C 1.757 177.109 175.510 -0.262 0.000 1.024 111 N CA 1.594 54.494 53.050 -0.250 0.000 0.853 111 N CB -0.308 38.093 38.487 -0.145 0.000 1.008 111 N HN 0.539 nan 8.380 nan 0.000 0.424 112 A N 0.437 123.092 122.820 -0.275 0.000 1.969 112 A HA -0.023 4.298 4.320 0.000 0.000 0.218 112 A C 2.419 179.797 177.584 -0.342 0.000 1.169 112 A CA 1.264 53.153 52.037 -0.247 0.000 0.635 112 A CB -0.348 18.541 19.000 -0.185 0.000 0.810 112 A HN 0.220 nan 8.150 nan 0.000 0.445 113 S N -0.616 114.748 115.700 -0.561 0.000 2.453 113 S HA 0.170 4.641 4.470 0.000 0.000 0.231 113 S C 0.685 175.059 174.600 -0.377 0.000 1.005 113 S CA 0.225 58.078 58.200 -0.579 0.000 0.949 113 S CB -0.277 62.339 63.200 -0.972 0.000 0.774 113 S HN 0.449 nan 8.310 nan 0.000 0.510 114 L N 2.138 123.144 121.223 -0.361 0.000 2.399 114 L HA 0.421 4.761 4.340 0.000 0.000 0.265 114 L C 0.767 177.564 176.870 -0.121 0.000 1.089 114 L CA -1.084 53.565 54.840 -0.319 0.000 0.802 114 L CB 0.739 42.407 42.059 -0.651 0.000 1.180 114 L HN 0.212 nan 8.230 nan 0.000 0.454 115 R N 0.000 120.534 120.500 0.056 0.000 2.786 115 R HA 0.000 4.340 4.340 0.000 0.000 0.208 115 R CA 0.000 56.161 56.100 0.101 0.000 0.921 115 R CB 0.000 30.346 30.300 0.076 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535