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 2cht_1_L DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVL 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.309 176.300 0.015 0.000 1.140 2 M CA 0.000 55.307 55.300 0.012 0.000 0.988 2 M CB 0.000 32.609 32.600 0.014 0.000 1.302 3 I N -1.112 119.468 120.570 0.017 0.000 2.493 3 I HA 0.835 nan 4.170 nan 0.000 0.298 3 I C -1.692 174.442 176.117 0.029 0.000 0.998 3 I CA -1.422 59.891 61.300 0.021 0.000 1.137 3 I CB 3.008 41.018 38.000 0.017 0.000 1.310 3 I HN 0.043 8.263 8.210 0.017 0.000 0.445 4 R N 3.040 123.563 120.500 0.038 0.000 2.837 4 R HA 0.518 nan 4.340 nan 0.000 0.271 4 R C -1.347 174.990 176.300 0.062 0.000 0.993 4 R CA -2.365 53.766 56.100 0.052 0.000 0.931 4 R CB 4.515 34.849 30.300 0.056 0.000 1.206 4 R HN 0.835 9.128 8.270 0.038 0.000 0.474 5 G N -1.046 107.798 108.800 0.074 0.000 2.389 5 G HA2 0.706 nan 3.960 nan 0.000 0.317 5 G HA3 0.706 nan 3.960 nan 0.000 0.317 5 G C -2.129 172.845 174.900 0.122 0.000 1.137 5 G CA -1.260 43.883 45.100 0.070 0.000 0.870 5 G HN 0.322 8.659 8.290 0.078 0.000 0.496 6 I N 0.584 121.217 120.570 0.106 0.000 2.498 6 I HA 0.386 nan 4.170 nan 0.000 0.290 6 I C -1.529 174.616 176.117 0.047 0.000 1.032 6 I CA -0.827 60.576 61.300 0.172 0.000 1.073 6 I CB 3.523 41.599 38.000 0.128 0.000 1.251 6 I HN 0.653 8.800 8.210 0.069 0.104 0.426 7 R N 4.730 125.213 120.500 -0.028 0.000 2.514 7 R HA 0.769 nan 4.340 nan 0.000 0.301 7 R C -1.213 174.938 176.300 -0.248 0.000 0.962 7 R CA -2.627 53.358 56.100 -0.191 0.000 0.882 7 R CB 2.547 32.637 30.300 -0.349 0.000 1.143 7 R HN 0.560 8.977 8.270 0.245 0.000 0.452 8 G N -0.166 108.465 108.800 -0.282 0.000 2.658 8 G HA2 0.948 nan 3.960 nan 0.000 0.292 8 G HA3 0.948 nan 3.960 nan 0.000 0.292 8 G C -3.006 171.665 174.900 -0.381 0.000 1.320 8 G CA -1.123 43.730 45.100 -0.413 0.000 0.933 8 G HN 0.159 8.334 8.290 -0.192 0.000 0.476 9 A N -2.293 120.320 122.820 -0.345 0.000 2.577 9 A HA 0.877 nan 4.320 nan 0.000 0.297 9 A C -2.792 174.786 177.584 -0.010 0.000 1.060 9 A CA -0.031 51.965 52.037 -0.069 0.000 0.697 9 A CB 2.872 21.973 19.000 0.169 0.000 1.281 9 A HN 0.197 8.091 8.150 -0.426 0.000 0.402 10 T N 1.426 115.984 114.554 0.006 0.000 2.792 10 T HA 0.526 nan 4.350 nan 0.000 0.303 10 T C -2.385 172.320 174.700 0.009 0.000 1.310 10 T CA -1.199 60.906 62.100 0.009 0.000 1.007 10 T CB 3.182 72.039 68.868 -0.018 0.000 1.335 10 T HN 0.806 9.049 8.240 0.005 0.000 0.504 11 T N -0.281 114.277 114.554 0.006 0.000 2.924 11 T HA 0.897 nan 4.350 nan 0.000 0.291 11 T C -1.096 173.597 174.700 -0.011 0.000 1.045 11 T CA -2.436 59.662 62.100 -0.003 0.000 1.015 11 T CB 2.749 71.618 68.868 0.002 0.000 1.103 11 T HN -0.030 8.213 8.240 0.006 0.000 0.496 12 V N -4.876 115.027 119.914 -0.018 0.000 2.850 12 V HA 0.704 nan 4.120 nan 0.000 0.315 12 V C -0.538 175.545 176.094 -0.019 0.000 1.064 12 V CA -3.056 59.232 62.300 -0.021 0.000 0.979 12 V CB 1.964 33.770 31.823 -0.028 0.000 1.039 12 V HN 0.187 8.364 8.190 -0.021 0.000 0.452 13 E N 2.785 122.976 120.200 -0.016 0.000 2.127 13 E HA -0.010 nan 4.350 nan 0.000 0.191 13 E C -0.781 175.809 176.600 -0.017 0.000 0.964 13 E CA 1.711 58.102 56.400 -0.014 0.000 0.832 13 E CB 1.421 31.114 29.700 -0.011 0.000 0.790 13 E HN 0.180 8.867 8.360 -0.016 -0.337 0.465 14 R N -3.213 117.277 120.500 -0.018 0.000 2.740 14 R HA 0.200 nan 4.340 nan 0.000 0.282 14 R C -1.333 174.953 176.300 -0.024 0.000 0.969 14 R CA -1.560 54.530 56.100 -0.018 0.000 0.918 14 R CB 2.036 32.328 30.300 -0.013 0.000 1.175 14 R HN -0.545 8.027 8.270 -0.018 -0.313 0.464 15 D N 2.674 123.057 120.400 -0.028 0.000 2.597 15 D HA -0.064 nan 4.640 nan 0.000 0.228 15 D C -0.883 175.402 176.300 -0.024 0.000 1.120 15 D CA 0.145 54.123 54.000 -0.036 0.000 1.083 15 D CB -0.937 39.838 40.800 -0.041 0.000 1.116 15 D HN 0.218 8.574 8.370 -0.024 0.000 0.487 16 T N -1.269 113.271 114.554 -0.023 0.000 2.912 16 T HA 0.338 nan 4.350 nan 0.000 0.288 16 T C 0.319 175.007 174.700 -0.020 0.000 1.030 16 T CA -2.001 60.089 62.100 -0.018 0.000 1.020 16 T CB 3.388 72.248 68.868 -0.014 0.000 1.056 16 T HN -0.525 7.669 8.240 -0.025 0.031 0.480 17 E N 3.516 123.705 120.200 -0.017 0.000 2.058 17 E HA -0.505 nan 4.350 nan 0.000 0.194 17 E C 1.555 178.148 176.600 -0.012 0.000 0.997 17 E CA 4.154 60.545 56.400 -0.015 0.000 0.801 17 E CB -0.109 29.585 29.700 -0.009 0.000 0.746 17 E HN 0.582 8.933 8.360 -0.015 0.000 0.450 18 E N -1.611 118.582 120.200 -0.011 0.000 2.058 18 E HA -0.339 nan 4.350 nan 0.000 0.194 18 E C 2.120 178.711 176.600 -0.015 0.000 0.997 18 E CA 3.262 59.655 56.400 -0.011 0.000 0.801 18 E CB -0.455 29.239 29.700 -0.010 0.000 0.746 18 E HN 0.235 8.589 8.360 -0.011 0.000 0.450 19 E N -0.407 119.783 120.200 -0.017 0.000 2.047 19 E HA -0.242 nan 4.350 nan 0.000 0.191 19 E C 2.565 179.152 176.600 -0.022 0.000 0.987 19 E CA 2.804 59.192 56.400 -0.019 0.000 0.799 19 E CB -0.015 29.673 29.700 -0.019 0.000 0.752 19 E HN -0.834 7.506 8.360 -0.016 0.010 0.449 20 I N -0.141 120.415 120.570 -0.023 0.000 2.208 20 I HA -0.499 nan 4.170 nan 0.000 0.245 20 I C 2.167 178.272 176.117 -0.020 0.000 1.097 20 I CA 4.148 65.434 61.300 -0.024 0.000 1.363 20 I CB -0.056 37.927 38.000 -0.027 0.000 1.051 20 I HN -0.309 7.887 8.210 -0.024 0.000 0.413 21 L N -2.132 119.081 121.223 -0.017 0.000 2.072 21 L HA -0.418 nan 4.340 nan 0.000 0.205 21 L C 1.958 178.810 176.870 -0.030 0.000 1.079 21 L CA 3.056 57.885 54.840 -0.019 0.000 0.752 21 L CB -0.735 41.317 42.059 -0.012 0.000 0.906 21 L HN -0.459 7.762 8.230 -0.015 0.000 0.436 22 Q N 0.128 119.911 119.800 -0.027 0.000 2.030 22 Q HA -0.422 nan 4.340 nan 0.000 0.204 22 Q C 2.539 178.518 176.000 -0.035 0.000 0.986 22 Q CA 3.660 59.445 55.803 -0.030 0.000 0.843 22 Q CB -0.106 28.617 28.738 -0.023 0.000 0.904 22 Q HN 0.325 8.581 8.270 -0.022 0.000 0.420 23 K N -1.678 118.702 120.400 -0.032 0.000 2.026 23 K HA -0.259 nan 4.320 nan 0.000 0.208 23 K C 2.653 179.226 176.600 -0.045 0.000 1.048 23 K CA 2.522 58.788 56.287 -0.034 0.000 0.929 23 K CB -0.589 31.894 32.500 -0.028 0.000 0.713 23 K HN 0.063 8.296 8.250 -0.028 0.000 0.439 24 T N 3.124 117.650 114.554 -0.046 0.000 2.652 24 T HA -0.301 nan 4.350 nan 0.000 0.267 24 T C 1.688 176.337 174.700 -0.084 0.000 1.039 24 T CA 5.010 67.075 62.100 -0.059 0.000 1.153 24 T CB -0.608 68.232 68.868 -0.047 0.000 0.863 24 T HN -0.127 8.090 8.240 -0.038 0.000 0.428 25 K N 1.052 121.401 120.400 -0.084 0.000 2.032 25 K HA -0.486 nan 4.320 nan 0.000 0.209 25 K C 1.795 178.329 176.600 -0.110 0.000 1.048 25 K CA 3.749 59.969 56.287 -0.112 0.000 0.927 25 K CB -0.238 32.207 32.500 -0.090 0.000 0.712 25 K HN 0.101 8.311 8.250 -0.066 0.000 0.441 26 Q N -1.928 117.824 119.800 -0.081 0.000 2.170 26 Q HA -0.295 nan 4.340 nan 0.000 0.203 26 Q C 2.904 178.856 176.000 -0.080 0.000 0.976 26 Q CA 2.725 58.485 55.803 -0.072 0.000 0.858 26 Q CB -0.075 28.632 28.738 -0.051 0.000 0.907 26 Q HN -0.557 7.673 8.270 -0.068 0.000 0.433 27 L N 0.625 121.796 121.223 -0.085 0.000 2.023 27 L HA -0.254 nan 4.340 nan 0.000 0.205 27 L C 1.076 177.876 176.870 -0.118 0.000 1.073 27 L CA 3.095 57.878 54.840 -0.094 0.000 0.745 27 L CB -0.294 41.711 42.059 -0.090 0.000 0.900 27 L HN -0.319 7.763 8.230 -0.081 0.099 0.435 28 L N -1.731 119.404 121.223 -0.147 0.000 1.989 28 L HA -0.565 nan 4.340 nan 0.000 0.211 28 L C 2.191 178.942 176.870 -0.198 0.000 1.071 28 L CA 3.720 58.440 54.840 -0.200 0.000 0.749 28 L CB -0.849 41.032 42.059 -0.295 0.000 0.890 28 L HN -0.039 8.106 8.230 -0.141 0.000 0.431 29 E N -2.344 117.745 120.200 -0.185 0.000 2.187 29 E HA -0.460 nan 4.350 nan 0.000 0.199 29 E C 2.492 179.038 176.600 -0.091 0.000 1.004 29 E CA 3.300 59.617 56.400 -0.138 0.000 0.813 29 E CB -0.540 29.095 29.700 -0.108 0.000 0.736 29 E HN 0.102 8.352 8.360 -0.184 0.000 0.468 30 K N -0.471 119.876 120.400 -0.087 0.000 2.076 30 K HA -0.123 nan 4.320 nan 0.000 0.204 30 K C 2.083 178.637 176.600 -0.076 0.000 1.051 30 K CA 1.864 58.108 56.287 -0.071 0.000 0.949 30 K CB -0.453 32.008 32.500 -0.066 0.000 0.726 30 K HN -0.616 7.441 8.250 -0.098 0.134 0.443 31 I N 0.491 121.012 120.570 -0.082 0.000 2.151 31 I HA -0.574 nan 4.170 nan 0.000 0.243 31 I C 2.116 178.203 176.117 -0.049 0.000 1.080 31 I CA 4.279 65.540 61.300 -0.065 0.000 1.339 31 I CB -0.125 37.842 38.000 -0.055 0.000 1.039 31 I HN -0.316 7.837 8.210 -0.095 0.000 0.409 32 I N -1.111 119.438 120.570 -0.036 0.000 2.113 32 I HA -0.694 nan 4.170 nan 0.000 0.238 32 I C 1.449 177.546 176.117 -0.033 0.000 1.070 32 I CA 4.549 65.862 61.300 0.021 0.000 1.332 32 I CB -0.297 37.728 38.000 0.043 0.000 1.044 32 I HN 0.065 8.236 8.210 -0.066 0.000 0.402 33 E N -0.462 119.707 120.200 -0.052 0.000 2.048 33 E HA -0.463 nan 4.350 nan 0.000 0.202 33 E C 3.158 179.623 176.600 -0.225 0.000 1.021 33 E CA 3.527 59.878 56.400 -0.082 0.000 0.825 33 E CB -0.284 29.386 29.700 -0.050 0.000 0.756 33 E HN -0.441 7.893 8.360 -0.043 0.000 0.454 34 E N -2.657 117.431 120.200 -0.187 0.000 2.153 34 E HA -0.278 nan 4.350 nan 0.000 0.194 34 E C 1.425 177.811 176.600 -0.356 0.000 0.988 34 E CA 2.382 58.647 56.400 -0.226 0.000 0.811 34 E CB -0.058 29.568 29.700 -0.123 0.000 0.746 34 E HN 0.064 8.350 8.360 -0.123 0.000 0.466 35 N N -4.596 113.937 118.700 -0.279 0.000 2.204 35 N HA 0.152 nan 4.740 nan 0.000 0.219 35 N C -0.381 175.059 175.510 -0.117 0.000 1.151 35 N CA -0.214 52.724 53.050 -0.186 0.000 0.867 35 N CB 1.231 39.688 38.487 -0.049 0.000 1.043 35 N HN -0.299 7.835 8.380 -0.196 0.129 0.516 36 H N -3.505 115.590 119.070 0.041 0.000 2.845 36 H HA -0.423 nan 4.556 nan 0.000 0.296 36 H C -0.627 174.738 175.328 0.061 0.000 1.116 36 H CA 1.212 57.287 56.048 0.045 0.000 1.162 36 H CB -2.489 27.290 29.762 0.028 0.000 1.338 36 H HN 0.425 8.432 8.280 -0.455 0.000 0.370 37 T N 0.598 115.236 114.554 0.141 0.000 2.888 37 T HA -0.087 nan 4.350 nan 0.000 0.301 37 T C -0.316 174.473 174.700 0.148 0.000 1.001 37 T CA 1.212 63.399 62.100 0.145 0.000 1.147 37 T CB 0.106 69.085 68.868 0.184 0.000 0.931 37 T HN -0.614 7.649 8.240 0.099 0.037 0.541 38 K N 4.699 125.128 120.400 0.049 0.000 2.138 38 K HA 0.520 nan 4.320 nan 0.000 0.263 38 K C 0.263 176.724 176.600 -0.232 0.000 0.965 38 K CA -3.340 52.928 56.287 -0.033 0.000 0.868 38 K CB 0.031 32.509 32.500 -0.037 0.000 1.083 38 K HN 0.237 8.507 8.250 0.032 0.000 0.443 39 P HA -0.281 nan 4.420 nan 0.000 0.216 39 P C 1.160 178.151 177.300 -0.516 0.000 1.154 39 P CA 2.591 65.075 63.100 -1.026 0.000 0.865 39 P CB -0.071 30.886 31.700 -1.238 0.000 0.789 40 E N -2.753 117.267 120.200 -0.301 0.000 2.338 40 E HA -0.208 nan 4.350 nan 0.000 0.197 40 E C 0.955 177.475 176.600 -0.132 0.000 1.007 40 E CA 2.206 58.498 56.400 -0.180 0.000 0.849 40 E CB -1.424 28.201 29.700 -0.125 0.000 0.774 40 E HN 0.505 8.678 8.360 -0.278 0.020 0.506 41 D N -0.921 119.401 120.400 -0.130 0.000 2.339 41 D HA 0.141 nan 4.640 nan 0.000 0.217 41 D C -1.097 175.169 176.300 -0.058 0.000 1.050 41 D CA 0.627 54.584 54.000 -0.072 0.000 0.856 41 D CB 1.092 41.868 40.800 -0.040 0.000 0.922 41 D HN -0.261 7.848 8.370 -0.168 0.160 0.518 42 V N 1.500 121.353 119.914 -0.101 0.000 2.405 42 V HA 0.005 nan 4.120 nan 0.000 0.264 42 V C 1.082 177.155 176.094 -0.035 0.000 1.048 42 V CA 0.969 63.239 62.300 -0.050 0.000 0.966 42 V CB -0.576 31.195 31.823 -0.087 0.000 1.015 42 V HN -0.284 7.618 8.190 -0.175 0.184 0.477 43 V N 8.581 128.493 119.914 -0.004 0.000 2.255 43 V HA -0.236 nan 4.120 nan 0.000 0.247 43 V C 0.037 176.139 176.094 0.013 0.000 1.051 43 V CA 2.758 65.059 62.300 0.002 0.000 1.018 43 V CB 0.254 32.084 31.823 0.011 0.000 0.641 43 V HN 0.771 8.965 8.190 0.008 0.000 0.445 44 Q N -8.244 111.576 119.800 0.033 0.000 2.874 44 Q HA 0.346 nan 4.340 nan 0.000 0.303 44 Q C -2.666 173.374 176.000 0.068 0.000 0.876 44 Q CA -0.661 55.170 55.803 0.047 0.000 0.765 44 Q CB 3.102 31.860 28.738 0.032 0.000 1.478 44 Q HN -0.793 7.500 8.270 0.039 0.000 0.434 45 M N -0.563 119.078 119.600 0.069 0.000 2.484 45 M HA 0.710 nan 4.480 nan 0.000 0.289 45 M C -2.481 173.844 176.300 0.042 0.000 1.206 45 M CA -0.544 54.798 55.300 0.069 0.000 0.892 45 M CB 4.643 37.305 32.600 0.105 0.000 1.712 45 M HN 0.347 8.673 8.290 0.060 0.000 0.462 46 L N 1.651 122.892 121.223 0.031 0.000 2.385 46 L HA 0.788 nan 4.340 nan 0.000 0.273 46 L C -1.834 175.048 176.870 0.019 0.000 0.990 46 L CA -0.959 53.895 54.840 0.022 0.000 0.821 46 L CB 2.686 44.757 42.059 0.019 0.000 1.279 46 L HN 0.382 8.630 8.230 0.030 0.000 0.412 47 L N 2.236 123.474 121.223 0.024 0.000 2.376 47 L HA 0.632 nan 4.340 nan 0.000 0.275 47 L C -1.521 175.370 176.870 0.036 0.000 0.987 47 L CA -0.890 53.964 54.840 0.023 0.000 0.828 47 L CB 1.816 43.891 42.059 0.026 0.000 1.249 47 L HN 0.566 8.813 8.230 0.029 0.000 0.409 48 S N 2.403 118.117 115.700 0.024 0.000 2.681 48 S HA 0.903 nan 4.470 nan 0.000 0.299 48 S C -1.321 173.290 174.600 0.017 0.000 1.113 48 S CA -2.032 56.184 58.200 0.027 0.000 1.013 48 S CB 2.300 65.512 63.200 0.019 0.000 1.076 48 S HN 0.758 9.076 8.310 0.013 0.000 0.534 49 A N -1.043 121.783 122.820 0.010 0.000 2.594 49 A HA 0.659 nan 4.320 nan 0.000 0.295 49 A C -1.854 175.714 177.584 -0.026 0.000 1.071 49 A CA -0.632 51.396 52.037 -0.015 0.000 0.685 49 A CB 3.548 22.529 19.000 -0.032 0.000 1.285 49 A HN 0.108 8.269 8.150 0.017 0.000 0.405 50 T N -2.272 112.257 114.554 -0.042 0.000 2.899 50 T HA 0.336 nan 4.350 nan 0.000 0.295 50 T C -0.916 173.737 174.700 -0.077 0.000 1.033 50 T CA -2.278 59.796 62.100 -0.043 0.000 1.084 50 T CB -1.210 67.636 68.868 -0.037 0.000 0.979 50 T HN -0.004 8.210 8.240 -0.044 0.000 0.532 51 P HA -0.127 nan 4.420 nan 0.000 0.224 51 P C -1.318 175.898 177.300 -0.140 0.000 1.142 51 P CA 1.800 64.875 63.100 -0.041 0.000 0.778 51 P CB -0.424 31.287 31.700 0.018 0.000 0.764 52 D N -6.181 114.117 120.400 -0.170 0.000 2.349 52 D HA -0.115 nan 4.640 nan 0.000 0.224 52 D C -0.671 175.384 176.300 -0.407 0.000 1.029 52 D CA 0.409 54.288 54.000 -0.202 0.000 0.879 52 D CB -0.417 40.330 40.800 -0.088 0.000 0.906 52 D HN 0.144 8.357 8.370 -0.124 0.084 0.528 53 L N 0.008 120.891 121.223 -0.567 0.000 2.325 53 L HA 0.229 nan 4.340 nan 0.000 0.281 53 L C -0.630 175.864 176.870 -0.627 0.000 1.004 53 L CA -0.624 53.928 54.840 -0.480 0.000 0.823 53 L CB 1.744 43.664 42.059 -0.232 0.000 1.236 53 L HN -0.394 7.479 8.230 -0.478 0.070 0.415 54 H N 3.613 122.627 119.070 -0.092 0.000 3.480 54 H HA 0.124 nan 4.556 nan 0.000 0.257 54 H C 0.316 175.553 175.328 -0.152 0.000 1.196 54 H CA -0.050 55.915 56.048 -0.139 0.000 1.100 54 H CB 0.751 30.447 29.762 -0.111 0.000 1.683 54 H HN 0.354 8.995 8.280 -0.188 -0.474 0.702 55 A N 2.804 125.601 122.820 -0.038 0.000 1.902 55 A HA -0.167 nan 4.320 nan 0.000 0.217 55 A C -0.920 176.616 177.584 -0.080 0.000 1.181 55 A CA 2.518 54.528 52.037 -0.045 0.000 0.623 55 A CB 0.830 19.807 19.000 -0.038 0.000 0.818 55 A HN -0.331 8.016 8.150 -0.063 -0.235 0.443 56 V N -4.213 115.629 119.914 -0.119 0.000 3.177 56 V HA 0.226 nan 4.120 nan 0.000 0.287 56 V C -1.921 174.101 176.094 -0.121 0.000 1.465 56 V CA -1.701 60.533 62.300 -0.109 0.000 1.020 56 V CB 2.212 34.029 31.823 -0.010 0.000 1.152 56 V HN -0.660 7.455 8.190 -0.124 0.000 0.448 57 F N 3.490 123.442 119.950 0.004 0.000 2.538 57 F HA 0.254 nan 4.527 nan 0.000 0.371 57 F C -0.039 175.754 175.800 -0.012 0.000 1.087 57 F CA -2.004 55.996 58.000 -0.001 0.000 1.250 57 F CB -0.507 38.494 39.000 0.002 0.000 1.110 57 F HN 0.113 8.493 8.300 0.134 0.000 0.570 58 P HA -0.295 nan 4.420 nan 0.000 0.218 58 P C 0.201 177.538 177.300 0.062 0.000 1.148 58 P CA 2.357 65.502 63.100 0.074 0.000 0.822 58 P CB -0.177 31.552 31.700 0.047 0.000 0.784 59 A N -2.507 120.366 122.820 0.087 0.000 1.986 59 A HA -0.279 nan 4.320 nan 0.000 0.220 59 A C 1.914 179.513 177.584 0.025 0.000 1.171 59 A CA 2.855 54.912 52.037 0.034 0.000 0.640 59 A CB -0.869 18.128 19.000 -0.005 0.000 0.811 59 A HN -0.388 7.832 8.150 0.138 0.012 0.451 60 K N -1.680 118.759 120.400 0.064 0.000 2.360 60 K HA -0.231 nan 4.320 nan 0.000 0.201 60 K C 1.342 177.948 176.600 0.011 0.000 1.046 60 K CA 2.105 58.418 56.287 0.043 0.000 0.945 60 K CB -0.122 32.429 32.500 0.084 0.000 0.750 60 K HN -0.164 8.016 8.250 0.124 0.145 0.464 61 A N -1.124 121.695 122.820 -0.003 0.000 1.898 61 A HA -0.091 nan 4.320 nan 0.000 0.216 61 A C 1.864 179.405 177.584 -0.072 0.000 1.181 61 A CA 2.699 54.713 52.037 -0.038 0.000 0.620 61 A CB -0.151 18.817 19.000 -0.053 0.000 0.819 61 A HN -0.239 7.766 8.150 0.012 0.152 0.442 62 V N -0.971 118.899 119.914 -0.074 0.000 2.453 62 V HA -0.465 nan 4.120 nan 0.000 0.252 62 V C 2.330 178.394 176.094 -0.050 0.000 1.068 62 V CA 3.702 65.940 62.300 -0.105 0.000 1.070 62 V CB -1.080 30.729 31.823 -0.024 0.000 0.664 62 V HN -0.345 7.719 8.190 -0.045 0.099 0.461 63 R N -2.453 118.035 120.500 -0.021 0.000 2.200 63 R HA -0.318 nan 4.340 nan 0.000 0.234 63 R C 1.250 177.542 176.300 -0.013 0.000 1.127 63 R CA 2.341 58.436 56.100 -0.008 0.000 0.989 63 R CB -0.256 30.037 30.300 -0.012 0.000 0.869 63 R HN -0.384 7.838 8.270 -0.022 0.035 0.459 64 E N -2.140 118.037 120.200 -0.038 0.000 2.444 64 E HA -0.041 nan 4.350 nan 0.000 0.191 64 E C -0.405 176.165 176.600 -0.051 0.000 1.041 64 E CA -0.419 55.959 56.400 -0.036 0.000 0.883 64 E CB 0.680 30.354 29.700 -0.042 0.000 1.024 64 E HN -0.452 7.721 8.360 -0.058 0.152 0.470 65 L N 1.481 122.662 121.223 -0.071 0.000 2.262 65 L HA 0.220 nan 4.340 nan 0.000 0.288 65 L C -0.637 176.308 176.870 0.124 0.000 1.035 65 L CA -1.236 53.544 54.840 -0.099 0.000 0.820 65 L CB 0.904 42.668 42.059 -0.493 0.000 1.204 65 L HN -0.359 7.658 8.230 -0.054 0.181 0.424 66 S N 5.916 121.693 115.700 0.128 0.000 2.546 66 S HA -0.204 nan 4.470 nan 0.000 0.290 66 S C 0.731 175.491 174.600 0.265 0.000 1.262 66 S CA 2.460 60.752 58.200 0.153 0.000 1.083 66 S CB 0.135 63.395 63.200 0.099 0.000 0.859 66 S HN 0.811 9.162 8.310 0.070 0.000 0.495 67 G N 2.998 111.919 108.800 0.202 0.000 2.213 67 G HA2 -0.249 nan 3.960 nan 0.000 0.236 67 G HA3 -0.249 nan 3.960 nan 0.000 0.236 67 G C 0.507 175.451 174.900 0.073 0.000 0.991 67 G CA -0.009 45.173 45.100 0.138 0.000 0.629 67 G HN 0.481 8.858 8.290 0.146 0.000 0.517 68 W N 0.863 122.163 121.300 0.000 0.000 3.256 68 W HA 0.059 nan 4.660 nan 0.000 0.269 68 W C 0.386 176.875 176.519 -0.050 0.000 1.310 68 W CA 0.365 57.708 57.345 -0.005 0.000 1.673 68 W CB -0.289 29.163 29.460 -0.012 0.000 1.115 68 W HN -0.201 8.229 8.180 0.527 0.067 0.686 69 Q N 0.647 120.447 119.800 0.000 0.000 2.207 69 Q HA -0.447 nan 4.340 nan 0.000 0.215 69 Q C 0.438 176.202 176.000 -0.393 0.000 1.006 69 Q CA 2.703 58.331 55.803 -0.290 0.000 0.903 69 Q CB -0.880 27.499 28.738 -0.597 0.000 0.947 69 Q HN 0.248 8.483 8.270 0.033 0.055 0.414 70 Y N -4.781 115.522 120.300 0.005 0.000 2.625 70 Y HA 0.113 nan 4.550 nan 0.000 0.285 70 Y C -0.550 175.338 175.900 -0.019 0.000 1.168 70 Y CA -0.922 57.171 58.100 -0.012 0.000 1.250 70 Y CB 0.537 38.978 38.460 -0.033 0.000 1.130 70 Y HN -0.308 7.966 8.280 0.055 0.039 0.526 71 V N 3.999 123.967 119.914 0.090 0.000 2.389 71 V HA 0.228 nan 4.120 nan 0.000 0.264 71 V C -1.679 174.469 176.094 0.091 0.000 1.049 71 V CA -2.467 59.880 62.300 0.078 0.000 0.932 71 V CB -0.252 31.652 31.823 0.136 0.000 1.011 71 V HN -0.057 8.115 8.190 0.082 0.068 0.475 72 P HA 0.159 nan 4.420 nan 0.000 0.276 72 P C -1.712 175.618 177.300 0.051 0.000 1.243 72 P CA -0.079 63.049 63.100 0.046 0.000 0.768 72 P CB 0.068 31.788 31.700 0.033 0.000 0.856 73 V N -4.502 115.433 119.914 0.034 0.000 2.823 73 V HA 0.705 nan 4.120 nan 0.000 0.312 73 V C -1.221 174.866 176.094 -0.013 0.000 1.072 73 V CA -2.656 59.658 62.300 0.024 0.000 0.937 73 V CB 2.959 34.798 31.823 0.027 0.000 1.013 73 V HN 0.030 8.231 8.190 0.019 0.000 0.430 74 T N 3.155 117.701 114.554 -0.013 0.000 2.894 74 T HA 0.418 nan 4.350 nan 0.000 0.309 74 T C -1.927 172.769 174.700 -0.006 0.000 1.208 74 T CA -0.380 61.697 62.100 -0.038 0.000 1.016 74 T CB 2.266 71.115 68.868 -0.033 0.000 1.192 74 T HN 0.190 8.433 8.240 0.005 0.000 0.491 75 C N 4.123 123.424 119.300 0.001 0.000 2.407 75 C HA 0.870 nan 4.460 nan 0.000 0.366 75 C C -1.022 174.020 174.990 0.086 0.000 1.213 75 C CA -1.797 57.267 59.018 0.076 0.000 2.011 75 C CB 2.139 29.995 27.740 0.194 0.000 2.306 75 C HN 0.330 8.538 8.230 -0.037 0.000 0.527 76 M N -2.562 117.092 119.600 0.090 0.000 2.833 76 M HA 0.352 nan 4.480 nan 0.000 0.270 76 M C -2.699 173.638 176.300 0.061 0.000 1.209 76 M CA -0.575 54.769 55.300 0.073 0.000 0.826 76 M CB 2.463 35.091 32.600 0.047 0.000 1.657 76 M HN 0.714 9.057 8.290 0.088 0.000 0.492 77 Q N 0.269 120.100 119.800 0.052 0.000 2.294 77 Q HA 0.109 nan 4.340 nan 0.000 0.257 77 Q C -0.974 175.041 176.000 0.025 0.000 0.955 77 Q CA -0.104 55.721 55.803 0.037 0.000 0.936 77 Q CB 1.274 30.036 28.738 0.040 0.000 1.188 77 Q HN 0.045 8.347 8.270 0.053 0.000 0.420 78 E N 7.075 127.284 120.200 0.016 0.000 2.373 78 E HA -0.027 nan 4.350 nan 0.000 0.263 78 E C -1.002 175.604 176.600 0.010 0.000 1.073 78 E CA -0.712 55.695 56.400 0.012 0.000 0.894 78 E CB 1.067 30.771 29.700 0.007 0.000 1.008 78 E HN -0.143 8.223 8.360 0.011 0.000 0.420 79 M N 1.629 121.234 119.600 0.009 0.000 2.240 79 M HA 0.067 nan 4.480 nan 0.000 0.333 79 M C -0.329 175.974 176.300 0.005 0.000 1.110 79 M CA -0.104 55.201 55.300 0.009 0.000 1.173 79 M CB 0.712 33.316 32.600 0.008 0.000 1.458 79 M HN -0.113 8.182 8.290 0.009 0.000 0.458 80 D N 2.197 122.601 120.400 0.006 0.000 2.551 80 D HA 0.037 nan 4.640 nan 0.000 0.223 80 D C -0.922 175.379 176.300 0.003 0.000 1.144 80 D CA -0.262 53.741 54.000 0.005 0.000 1.025 80 D CB -1.298 39.507 40.800 0.009 0.000 1.085 80 D HN 0.109 8.485 8.370 0.009 0.000 0.506 81 V N 2.965 122.879 119.914 0.000 0.000 2.546 81 V HA 0.080 nan 4.120 nan 0.000 0.284 81 V C 0.740 176.833 176.094 -0.002 0.000 1.050 81 V CA -0.433 61.866 62.300 -0.001 0.000 0.981 81 V CB 1.634 33.455 31.823 -0.003 0.000 0.990 81 V HN -0.585 7.580 8.190 -0.001 0.025 0.474 82 T N 8.350 122.903 114.554 -0.002 0.000 2.761 82 T HA -0.045 nan 4.350 nan 0.000 0.287 82 T C 0.863 175.560 174.700 -0.005 0.000 0.931 82 T CA 1.828 63.926 62.100 -0.003 0.000 1.164 82 T CB -0.907 67.960 68.868 -0.002 0.000 0.876 82 T HN 0.586 8.825 8.240 -0.001 0.000 0.534 83 G N 6.165 114.962 108.800 -0.005 0.000 2.175 83 G HA2 -0.247 nan 3.960 nan 0.000 0.244 83 G HA3 -0.247 nan 3.960 nan 0.000 0.244 83 G C -0.064 174.831 174.900 -0.009 0.000 0.982 83 G CA -0.467 44.629 45.100 -0.007 0.000 0.641 83 G HN 0.230 8.517 8.290 -0.005 0.000 0.527 84 G N -0.106 108.689 108.800 -0.008 0.000 2.599 84 G HA2 0.035 nan 3.960 nan 0.000 0.264 84 G HA3 0.035 nan 3.960 nan 0.000 0.264 84 G C -1.428 173.467 174.900 -0.009 0.000 1.200 84 G CA -0.853 44.241 45.100 -0.009 0.000 0.896 84 G HN -0.515 7.632 8.290 -0.007 0.140 0.536 85 L N -1.398 119.820 121.223 -0.009 0.000 2.416 85 L HA -0.007 nan 4.340 nan 0.000 0.272 85 L C -0.219 176.646 176.870 -0.008 0.000 1.161 85 L CA -0.372 54.464 54.840 -0.007 0.000 0.845 85 L CB 1.169 43.226 42.059 -0.003 0.000 1.119 85 L HN -0.001 8.224 8.230 -0.009 0.000 0.464 86 K N 4.194 124.587 120.400 -0.012 0.000 2.090 86 K HA 0.086 nan 4.320 nan 0.000 0.250 86 K C -0.157 176.430 176.600 -0.022 0.000 1.004 86 K CA -1.396 54.879 56.287 -0.019 0.000 0.919 86 K CB 0.401 32.889 32.500 -0.020 0.000 1.045 86 K HN -0.029 8.215 8.250 -0.010 0.000 0.471 87 K N -3.089 117.290 120.400 -0.036 0.000 3.156 87 K HA -0.466 nan 4.320 nan 0.000 0.266 87 K C -1.106 175.476 176.600 -0.030 0.000 0.966 87 K CA 0.727 56.988 56.287 -0.042 0.000 0.719 87 K CB -1.885 30.593 32.500 -0.037 0.000 1.333 87 K HN 0.246 8.895 8.250 -0.044 -0.425 0.468 88 C N -2.457 116.828 119.300 -0.024 0.000 2.340 88 C HA 0.808 nan 4.460 nan 0.000 0.323 88 C C -1.456 173.529 174.990 -0.008 0.000 1.260 88 C CA -2.088 56.926 59.018 -0.007 0.000 1.464 88 C CB 1.398 29.142 27.740 0.006 0.000 2.156 88 C HN -0.391 7.820 8.230 -0.032 0.000 0.476 89 I N 8.746 129.311 120.570 -0.007 0.000 2.336 89 I HA 0.468 nan 4.170 nan 0.000 0.292 89 I C -1.853 174.261 176.117 -0.005 0.000 0.991 89 I CA -0.566 60.729 61.300 -0.009 0.000 1.227 89 I CB 1.773 39.763 38.000 -0.017 0.000 1.366 89 I HN 1.027 9.233 8.210 -0.005 0.000 0.466 90 R N 5.439 125.938 120.500 -0.002 0.000 2.854 90 R HA 0.885 nan 4.340 nan 0.000 0.271 90 R C -2.261 174.027 176.300 -0.020 0.000 0.996 90 R CA -1.570 54.527 56.100 -0.006 0.000 0.961 90 R CB 3.848 34.160 30.300 0.020 0.000 1.182 90 R HN 0.015 8.286 8.270 0.001 0.000 0.479 91 V N 0.709 120.598 119.914 -0.042 0.000 2.760 91 V HA 0.736 nan 4.120 nan 0.000 0.309 91 V C -2.483 173.588 176.094 -0.037 0.000 1.077 91 V CA -2.053 60.225 62.300 -0.036 0.000 0.910 91 V CB 3.953 35.745 31.823 -0.052 0.000 1.008 91 V HN 0.171 8.323 8.190 -0.063 0.000 0.424 92 M N 9.705 129.297 119.600 -0.014 0.000 2.027 92 M HA 0.595 nan 4.480 nan 0.000 0.329 92 M C -2.273 174.038 176.300 0.018 0.000 0.971 92 M CA -1.330 53.966 55.300 -0.007 0.000 0.933 92 M CB 2.197 34.797 32.600 -0.001 0.000 1.392 92 M HN 0.329 8.617 8.290 -0.003 0.000 0.394 93 M N 7.768 127.386 119.600 0.031 0.000 2.113 93 M HA 0.509 nan 4.480 nan 0.000 0.352 93 M C -1.852 174.488 176.300 0.066 0.000 1.170 93 M CA -0.931 54.408 55.300 0.066 0.000 1.053 93 M CB 2.837 35.490 32.600 0.088 0.000 1.601 93 M HN 0.825 9.126 8.290 0.019 0.000 0.459 94 T N 9.109 123.701 114.554 0.062 0.000 2.753 94 T HA 0.539 nan 4.350 nan 0.000 0.297 94 T C -1.278 173.452 174.700 0.050 0.000 0.981 94 T CA -0.428 61.702 62.100 0.051 0.000 0.956 94 T CB -0.871 68.019 68.868 0.038 0.000 0.936 94 T HN 0.304 8.583 8.240 0.064 0.000 0.463 95 V N 0.966 120.911 119.914 0.051 0.000 2.769 95 V HA 0.842 nan 4.120 nan 0.000 0.312 95 V C -1.922 174.189 176.094 0.027 0.000 1.058 95 V CA -3.742 58.582 62.300 0.040 0.000 0.952 95 V CB 2.409 34.264 31.823 0.053 0.000 1.019 95 V HN 0.747 8.970 8.190 0.055 0.000 0.445 96 Q N 2.242 122.050 119.800 0.014 0.000 2.295 96 Q HA 0.336 nan 4.340 nan 0.000 0.259 96 Q C -1.293 174.716 176.000 0.016 0.000 0.976 96 Q CA 0.278 56.087 55.803 0.010 0.000 0.923 96 Q CB 1.144 29.881 28.738 -0.001 0.000 1.185 96 Q HN 0.308 8.471 8.270 0.005 0.111 0.410 97 T N 7.991 122.557 114.554 0.020 0.000 2.853 97 T HA 0.251 nan 4.350 nan 0.000 0.311 97 T C -2.031 172.681 174.700 0.019 0.000 1.307 97 T CA -0.387 61.727 62.100 0.023 0.000 1.019 97 T CB 1.781 70.668 68.868 0.032 0.000 1.264 97 T HN 0.663 8.818 8.240 0.020 0.097 0.497 98 D N 2.554 122.966 120.400 0.019 0.000 2.389 98 D HA 0.086 nan 4.640 nan 0.000 0.206 98 D C 0.267 176.577 176.300 0.016 0.000 1.055 98 D CA 0.098 54.107 54.000 0.015 0.000 0.856 98 D CB 0.777 41.584 40.800 0.012 0.000 0.957 98 D HN 0.244 8.628 8.370 0.024 0.000 0.509 99 V N 3.253 123.179 119.914 0.020 0.000 2.637 99 V HA 0.182 nan 4.120 nan 0.000 0.296 99 V C -1.694 174.406 176.094 0.011 0.000 1.046 99 V CA -2.328 59.981 62.300 0.016 0.000 1.066 99 V CB -0.126 31.709 31.823 0.021 0.000 0.968 99 V HN -0.673 7.473 8.190 0.023 0.057 0.483 100 P HA 0.214 nan 4.420 nan 0.000 0.278 100 P C 0.319 177.621 177.300 0.003 0.000 1.238 100 P CA -0.549 62.556 63.100 0.007 0.000 0.794 100 P CB 1.151 32.856 31.700 0.007 0.000 0.955 101 Q N 2.647 122.455 119.800 0.013 0.000 2.265 101 Q HA -0.510 nan 4.340 nan 0.000 0.219 101 Q C 0.941 176.942 176.000 0.003 0.000 1.031 101 Q CA 3.617 59.434 55.803 0.023 0.000 0.949 101 Q CB -0.285 28.473 28.738 0.033 0.000 1.022 101 Q HN 0.740 9.021 8.270 0.018 0.000 0.419 102 D N -7.001 113.396 120.400 -0.004 0.000 2.340 102 D HA -0.015 nan 4.640 nan 0.000 0.217 102 D C 0.565 176.844 176.300 -0.035 0.000 1.081 102 D CA 0.393 54.384 54.000 -0.015 0.000 0.842 102 D CB -1.120 39.681 40.800 0.002 0.000 0.934 102 D HN 0.098 8.425 8.370 0.002 0.044 0.511 103 Q N -2.372 117.403 119.800 -0.043 0.000 2.159 103 Q HA 0.188 nan 4.340 nan 0.000 0.217 103 Q C -0.770 175.186 176.000 -0.074 0.000 0.818 103 Q CA -1.186 54.591 55.803 -0.044 0.000 1.008 103 Q CB 1.244 29.973 28.738 -0.016 0.000 1.148 103 Q HN 0.228 8.313 8.270 -0.038 0.162 0.491 104 I N 1.006 121.495 120.570 -0.135 0.000 2.441 104 I HA -0.126 nan 4.170 nan 0.000 0.287 104 I C -0.469 175.459 176.117 -0.315 0.000 1.049 104 I CA -0.897 60.285 61.300 -0.198 0.000 1.381 104 I CB -0.119 37.752 38.000 -0.216 0.000 1.409 104 I HN -0.912 7.156 8.210 -0.137 0.059 0.523 105 R N 7.326 127.702 120.500 -0.207 0.000 2.230 105 R HA 0.159 nan 4.340 nan 0.000 0.337 105 R C -1.280 174.954 176.300 -0.111 0.000 1.063 105 R CA -2.137 53.870 56.100 -0.154 0.000 0.935 105 R CB -0.669 29.578 30.300 -0.088 0.000 1.121 105 R HN -0.189 8.268 8.270 -0.143 -0.273 0.486 106 H N 2.674 121.743 119.070 -0.002 0.000 2.646 106 H HA 0.045 nan 4.556 nan 0.000 0.325 106 H C -0.224 175.038 175.328 -0.110 0.000 1.075 106 H CA -0.052 55.969 56.048 -0.045 0.000 1.421 106 H CB 0.961 30.762 29.762 0.065 0.000 1.461 106 H HN 0.140 8.362 8.280 -0.097 0.000 0.525 107 V N 6.381 126.181 119.914 -0.190 0.000 2.357 107 V HA 0.230 nan 4.120 nan 0.000 0.284 107 V C -1.729 174.049 176.094 -0.528 0.000 1.018 107 V CA -0.548 61.616 62.300 -0.227 0.000 0.841 107 V CB 1.245 32.981 31.823 -0.145 0.000 0.991 107 V HN 0.464 8.509 8.190 -0.242 0.000 0.437 108 Y N 5.836 126.146 120.300 0.017 0.000 2.328 108 Y HA 0.603 nan 4.550 nan 0.000 0.336 108 Y C -0.756 175.144 175.900 -0.001 0.000 0.960 108 Y CA -0.930 57.173 58.100 0.006 0.000 1.134 108 Y CB 1.822 40.287 38.460 0.008 0.000 1.166 108 Y HN 0.104 8.436 8.280 0.087 0.000 0.464 109 L N 2.373 123.646 121.223 0.084 0.000 2.279 109 L HA 0.337 nan 4.340 nan 0.000 0.262 109 L C -0.396 176.503 176.870 0.049 0.000 1.019 109 L CA -1.431 53.438 54.840 0.048 0.000 0.823 109 L CB 2.801 44.859 42.059 -0.000 0.000 1.358 109 L HN 0.883 9.153 8.230 0.067 0.000 0.432 110 E N -2.505 117.712 120.200 0.030 0.000 3.259 110 E HA -0.500 nan 4.350 nan 0.000 0.332 110 E C 1.581 178.198 176.600 0.027 0.000 1.477 110 E CA 2.485 58.897 56.400 0.021 0.000 1.742 110 E CB -1.152 28.555 29.700 0.011 0.000 1.842 110 E HN 0.313 8.688 8.360 0.024 0.000 0.499 111 K N 0.407 120.820 120.400 0.022 0.000 2.418 111 K HA -0.053 nan 4.320 nan 0.000 0.195 111 K C 1.917 178.535 176.600 0.030 0.000 1.035 111 K CA 1.489 57.788 56.287 0.019 0.000 1.003 111 K CB 0.132 32.637 32.500 0.009 0.000 0.793 111 K HN -0.119 8.141 8.250 0.017 0.000 0.494 112 A N -0.510 122.345 122.820 0.057 0.000 2.216 112 A HA -0.020 nan 4.320 nan 0.000 0.214 112 A C 1.413 179.062 177.584 0.109 0.000 1.160 112 A CA 1.984 54.079 52.037 0.096 0.000 0.725 112 A CB -0.750 18.347 19.000 0.162 0.000 0.784 112 A HN -0.256 7.880 8.150 0.056 0.048 0.472 113 V N -6.539 113.426 119.914 0.086 0.000 2.913 113 V HA -0.220 nan 4.120 nan 0.000 0.260 113 V C 1.115 177.186 176.094 -0.039 0.000 1.098 113 V CA 2.757 65.096 62.300 0.065 0.000 1.121 113 V CB -0.907 30.951 31.823 0.059 0.000 0.714 113 V HN -0.602 7.565 8.190 0.071 0.065 0.487 114 V N 0.330 120.220 119.914 -0.040 0.000 3.623 114 V HA -0.096 nan 4.120 nan 0.000 0.274 114 V C -0.072 175.960 176.094 -0.104 0.000 1.244 114 V CA 1.586 63.852 62.300 -0.058 0.000 1.182 114 V CB -0.241 31.566 31.823 -0.027 0.000 0.925 114 V HN -0.526 7.575 8.190 -0.010 0.083 0.462 115 L N 0.000 121.105 121.223 -0.197 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.688 54.840 -0.254 0.000 0.813 115 L CB 0.000 41.902 42.059 -0.261 0.000 0.961 115 L HN 0.000 7.982 8.230 -0.255 0.095 0.502