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_E DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVLRPD 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 0.000 176.304 176.300 0.007 0.000 1.140 2 M CA 0.000 55.304 55.300 0.007 0.000 0.988 2 M CB 0.000 32.606 32.600 0.011 0.000 1.302 3 I N -3.175 117.401 120.570 0.009 0.000 2.498 3 I HA 0.744 nan 4.170 nan 0.000 0.290 3 I C -1.855 174.273 176.117 0.019 0.000 1.032 3 I CA -1.075 60.231 61.300 0.011 0.000 1.073 3 I CB 2.991 40.994 38.000 0.006 0.000 1.251 3 I HN -0.012 8.204 8.210 0.010 0.000 0.426 4 R N 4.669 125.184 120.500 0.026 0.000 2.892 4 R HA 0.462 nan 4.340 nan 0.000 0.265 4 R C -1.348 174.983 176.300 0.052 0.000 1.025 4 R CA -1.853 54.271 56.100 0.040 0.000 0.982 4 R CB 4.386 34.710 30.300 0.040 0.000 1.185 4 R HN 0.830 9.114 8.270 0.023 0.000 0.484 5 G N -1.062 107.783 108.800 0.075 0.000 2.388 5 G HA2 0.748 nan 3.960 nan 0.000 0.330 5 G HA3 0.748 nan 3.960 nan 0.000 0.330 5 G C -1.858 173.134 174.900 0.152 0.000 1.142 5 G CA -1.510 43.642 45.100 0.087 0.000 0.908 5 G HN 0.172 8.510 8.290 0.081 0.000 0.473 6 I N 0.712 121.369 120.570 0.143 0.000 2.509 6 I HA 0.521 nan 4.170 nan 0.000 0.293 6 I C -1.259 174.961 176.117 0.173 0.000 1.020 6 I CA -1.022 60.412 61.300 0.224 0.000 1.088 6 I CB 3.274 41.345 38.000 0.119 0.000 1.267 6 I HN 0.605 8.876 8.210 0.101 0.000 0.430 7 R N 3.810 124.477 120.500 0.277 0.000 2.589 7 R HA 0.810 nan 4.340 nan 0.000 0.293 7 R C -1.210 175.036 176.300 -0.090 0.000 0.963 7 R CA -2.752 53.352 56.100 0.007 0.000 0.905 7 R CB 2.683 32.867 30.300 -0.193 0.000 1.144 7 R HN 0.493 9.201 8.270 0.730 0.000 0.459 8 G N -1.224 107.428 108.800 -0.246 0.000 2.704 8 G HA2 0.840 nan 3.960 nan 0.000 0.293 8 G HA3 0.840 nan 3.960 nan 0.000 0.293 8 G C -3.121 171.518 174.900 -0.435 0.000 1.421 8 G CA -0.273 44.585 45.100 -0.403 0.000 0.870 8 G HN 0.042 8.223 8.290 -0.182 0.000 0.492 9 A N -0.579 121.962 122.820 -0.466 0.000 2.540 9 A HA 0.883 nan 4.320 nan 0.000 0.297 9 A C -2.813 174.697 177.584 -0.123 0.000 1.056 9 A CA -0.165 51.733 52.037 -0.233 0.000 0.700 9 A CB 2.909 21.826 19.000 -0.139 0.000 1.280 9 A HN 0.354 8.191 8.150 -0.521 0.000 0.398 10 T N 1.164 115.682 114.554 -0.060 0.000 2.841 10 T HA 0.673 nan 4.350 nan 0.000 0.296 10 T C -2.471 172.220 174.700 -0.014 0.000 1.166 10 T CA -1.678 60.404 62.100 -0.031 0.000 1.007 10 T CB 2.934 71.776 68.868 -0.042 0.000 1.253 10 T HN 0.682 8.889 8.240 -0.054 0.000 0.511 11 T N -2.257 112.293 114.554 -0.008 0.000 2.906 11 T HA 0.822 nan 4.350 nan 0.000 0.295 11 T C -0.980 173.712 174.700 -0.012 0.000 1.061 11 T CA -2.177 59.919 62.100 -0.007 0.000 1.000 11 T CB 2.733 71.603 68.868 0.003 0.000 1.103 11 T HN -0.195 8.040 8.240 -0.008 0.000 0.486 12 V N -5.445 114.460 119.914 -0.015 0.000 2.630 12 V HA 0.503 nan 4.120 nan 0.000 0.305 12 V C -0.441 175.646 176.094 -0.012 0.000 1.046 12 V CA -2.822 59.469 62.300 -0.016 0.000 0.934 12 V CB 1.568 33.378 31.823 -0.021 0.000 1.003 12 V HN 0.463 8.643 8.190 -0.016 0.000 0.451 13 E N 4.416 124.610 120.200 -0.010 0.000 2.152 13 E HA -0.238 nan 4.350 nan 0.000 0.192 13 E C -1.130 175.465 176.600 -0.008 0.000 0.983 13 E CA 1.788 58.183 56.400 -0.008 0.000 0.818 13 E CB 0.660 30.355 29.700 -0.007 0.000 0.758 13 E HN 0.060 8.674 8.360 -0.011 -0.261 0.467 14 R N -3.802 116.692 120.500 -0.010 0.000 2.626 14 R HA 0.120 nan 4.340 nan 0.000 0.274 14 R C -1.915 174.377 176.300 -0.013 0.000 1.031 14 R CA -1.570 54.525 56.100 -0.009 0.000 0.898 14 R CB 2.416 32.712 30.300 -0.007 0.000 1.222 14 R HN -0.834 7.429 8.270 -0.013 0.000 0.455 15 D N 4.637 125.031 120.400 -0.011 0.000 2.662 15 D HA -0.073 nan 4.640 nan 0.000 0.228 15 D C -1.312 174.980 176.300 -0.015 0.000 1.093 15 D CA 0.032 54.022 54.000 -0.017 0.000 1.075 15 D CB -1.136 39.660 40.800 -0.007 0.000 1.122 15 D HN 0.231 8.598 8.370 -0.005 0.000 0.475 16 T N 3.495 118.039 114.554 -0.018 0.000 2.888 16 T HA 0.244 nan 4.350 nan 0.000 0.284 16 T C -0.063 174.624 174.700 -0.021 0.000 1.017 16 T CA -0.958 61.132 62.100 -0.016 0.000 1.022 16 T CB 3.052 71.912 68.868 -0.013 0.000 1.013 16 T HN -0.143 8.045 8.240 -0.019 0.040 0.465 17 E N 5.139 125.326 120.200 -0.020 0.000 2.033 17 E HA -0.510 nan 4.350 nan 0.000 0.199 17 E C 1.657 178.248 176.600 -0.016 0.000 1.011 17 E CA 4.616 61.005 56.400 -0.019 0.000 0.815 17 E CB 0.010 29.701 29.700 -0.015 0.000 0.755 17 E HN 0.530 8.879 8.360 -0.019 0.000 0.451 18 E N -2.792 117.400 120.200 -0.014 0.000 2.265 18 E HA -0.234 nan 4.350 nan 0.000 0.196 18 E C 2.191 178.781 176.600 -0.017 0.000 0.996 18 E CA 2.600 58.991 56.400 -0.014 0.000 0.832 18 E CB -0.710 28.983 29.700 -0.013 0.000 0.756 18 E HN 0.314 8.666 8.360 -0.013 0.000 0.491 19 E N -0.150 120.040 120.200 -0.017 0.000 2.122 19 E HA -0.129 nan 4.350 nan 0.000 0.190 19 E C 2.068 178.655 176.600 -0.021 0.000 0.977 19 E CA 2.280 58.669 56.400 -0.018 0.000 0.820 19 E CB -0.537 29.154 29.700 -0.016 0.000 0.770 19 E HN -0.750 7.449 8.360 -0.017 0.151 0.462 20 I N 0.846 121.403 120.570 -0.022 0.000 2.163 20 I HA -0.477 nan 4.170 nan 0.000 0.240 20 I C 2.081 178.184 176.117 -0.022 0.000 1.081 20 I CA 4.342 65.628 61.300 -0.024 0.000 1.353 20 I CB 0.048 38.032 38.000 -0.026 0.000 1.054 20 I HN -0.218 7.979 8.210 -0.022 0.000 0.407 21 L N -2.218 118.993 121.223 -0.019 0.000 2.017 21 L HA -0.486 nan 4.340 nan 0.000 0.208 21 L C 1.954 178.804 176.870 -0.032 0.000 1.073 21 L CA 3.326 58.153 54.840 -0.022 0.000 0.745 21 L CB -0.800 41.249 42.059 -0.017 0.000 0.894 21 L HN 0.028 8.247 8.230 -0.017 0.000 0.432 22 Q N -0.455 119.327 119.800 -0.029 0.000 2.002 22 Q HA -0.415 nan 4.340 nan 0.000 0.204 22 Q C 2.377 178.355 176.000 -0.037 0.000 0.988 22 Q CA 3.575 59.359 55.803 -0.032 0.000 0.843 22 Q CB -0.195 28.527 28.738 -0.025 0.000 0.908 22 Q HN -0.217 8.038 8.270 -0.025 0.000 0.420 23 K N -2.419 117.961 120.400 -0.033 0.000 2.217 23 K HA -0.169 nan 4.320 nan 0.000 0.202 23 K C 2.880 179.453 176.600 -0.044 0.000 1.051 23 K CA 2.180 58.446 56.287 -0.035 0.000 0.952 23 K CB -0.398 32.085 32.500 -0.028 0.000 0.736 23 K HN -0.225 8.008 8.250 -0.029 0.000 0.453 24 T N 3.387 117.913 114.554 -0.045 0.000 2.896 24 T HA -0.155 nan 4.350 nan 0.000 0.263 24 T C 1.489 176.142 174.700 -0.077 0.000 1.050 24 T CA 4.923 66.991 62.100 -0.054 0.000 1.140 24 T CB -0.456 68.388 68.868 -0.040 0.000 0.877 24 T HN 0.186 8.403 8.240 -0.039 0.000 0.457 25 K N 1.751 122.104 120.400 -0.079 0.000 2.097 25 K HA -0.371 nan 4.320 nan 0.000 0.205 25 K C 1.917 178.454 176.600 -0.104 0.000 1.050 25 K CA 3.490 59.714 56.287 -0.106 0.000 0.938 25 K CB -0.105 32.341 32.500 -0.091 0.000 0.718 25 K HN 0.167 8.379 8.250 -0.063 0.000 0.442 26 Q N -1.495 118.260 119.800 -0.076 0.000 2.170 26 Q HA -0.317 nan 4.340 nan 0.000 0.203 26 Q C 2.716 178.673 176.000 -0.073 0.000 0.976 26 Q CA 2.875 58.638 55.803 -0.067 0.000 0.858 26 Q CB -0.074 28.635 28.738 -0.048 0.000 0.907 26 Q HN -0.122 8.109 8.270 -0.065 0.000 0.433 27 L N 0.475 121.651 121.223 -0.077 0.000 2.005 27 L HA -0.278 nan 4.340 nan 0.000 0.207 27 L C 1.334 178.145 176.870 -0.100 0.000 1.072 27 L CA 2.860 57.649 54.840 -0.084 0.000 0.744 27 L CB -0.298 41.710 42.059 -0.085 0.000 0.895 27 L HN -0.616 7.472 8.230 -0.073 0.099 0.433 28 L N -2.168 118.979 121.223 -0.127 0.000 2.017 28 L HA -0.557 nan 4.340 nan 0.000 0.208 28 L C 2.125 178.885 176.870 -0.183 0.000 1.073 28 L CA 3.664 58.398 54.840 -0.177 0.000 0.745 28 L CB -0.584 41.310 42.059 -0.274 0.000 0.894 28 L HN 0.079 8.235 8.230 -0.124 0.000 0.432 29 E N -2.178 117.920 120.200 -0.170 0.000 2.130 29 E HA -0.440 nan 4.350 nan 0.000 0.196 29 E C 2.561 179.111 176.600 -0.084 0.000 0.998 29 E CA 3.222 59.542 56.400 -0.133 0.000 0.806 29 E CB -0.458 29.179 29.700 -0.104 0.000 0.738 29 E HN 0.206 8.466 8.360 -0.166 0.000 0.459 30 K N -0.703 119.652 120.400 -0.075 0.000 2.116 30 K HA -0.124 nan 4.320 nan 0.000 0.203 30 K C 2.054 178.621 176.600 -0.055 0.000 1.052 30 K CA 1.750 58.003 56.287 -0.055 0.000 0.952 30 K CB -0.471 32.000 32.500 -0.048 0.000 0.729 30 K HN -0.687 7.401 8.250 -0.083 0.113 0.446 31 I N 0.407 120.943 120.570 -0.057 0.000 2.315 31 I HA -0.477 nan 4.170 nan 0.000 0.248 31 I C 2.169 178.275 176.117 -0.019 0.000 1.117 31 I CA 4.160 65.438 61.300 -0.038 0.000 1.404 31 I CB 0.066 38.052 38.000 -0.023 0.000 1.071 31 I HN -0.462 7.706 8.210 -0.070 0.000 0.419 32 I N -1.356 119.211 120.570 -0.005 0.000 2.315 32 I HA -0.576 nan 4.170 nan 0.000 0.248 32 I C 1.585 177.707 176.117 0.009 0.000 1.117 32 I CA 4.410 65.744 61.300 0.056 0.000 1.404 32 I CB -0.318 37.719 38.000 0.062 0.000 1.071 32 I HN 0.088 8.274 8.210 -0.041 0.000 0.419 33 E N 0.049 120.233 120.200 -0.028 0.000 2.028 33 E HA -0.302 nan 4.350 nan 0.000 0.190 33 E C 2.743 179.267 176.600 -0.127 0.000 0.984 33 E CA 3.323 59.702 56.400 -0.035 0.000 0.800 33 E CB -0.231 29.452 29.700 -0.028 0.000 0.758 33 E HN -0.649 7.565 8.360 -0.036 0.124 0.448 34 E N -2.651 117.465 120.200 -0.140 0.000 2.274 34 E HA -0.144 nan 4.350 nan 0.000 0.194 34 E C 1.304 177.700 176.600 -0.341 0.000 0.996 34 E CA 1.935 58.216 56.400 -0.199 0.000 0.840 34 E CB 0.148 29.781 29.700 -0.112 0.000 0.772 34 E HN 0.135 8.439 8.360 -0.093 0.000 0.491 35 N N -3.626 114.905 118.700 -0.282 0.000 2.187 35 N HA 0.189 nan 4.740 nan 0.000 0.212 35 N C -1.110 174.288 175.510 -0.187 0.000 1.152 35 N CA -0.058 52.850 53.050 -0.237 0.000 0.872 35 N CB 1.758 40.197 38.487 -0.081 0.000 1.025 35 N HN -0.592 7.559 8.380 -0.177 0.123 0.514 36 H N -4.931 114.162 119.070 0.038 0.000 2.820 36 H HA -0.352 nan 4.556 nan 0.000 0.295 36 H C -1.019 174.345 175.328 0.060 0.000 1.187 36 H CA 0.733 56.807 56.048 0.043 0.000 1.144 36 H CB -2.561 27.216 29.762 0.026 0.000 1.354 36 H HN -0.256 7.801 8.280 -0.372 0.000 0.395 37 T N 1.146 115.788 114.554 0.147 0.000 2.901 37 T HA -0.045 nan 4.350 nan 0.000 0.301 37 T C -0.437 174.369 174.700 0.176 0.000 1.012 37 T CA 1.151 63.343 62.100 0.153 0.000 1.135 37 T CB 0.316 69.306 68.868 0.202 0.000 0.936 37 T HN -0.562 7.733 8.240 0.108 0.010 0.539 38 K N 3.892 124.331 120.400 0.064 0.000 2.207 38 K HA 0.536 nan 4.320 nan 0.000 0.255 38 K C 0.006 176.475 176.600 -0.219 0.000 0.941 38 K CA -3.811 52.479 56.287 0.005 0.000 0.825 38 K CB 0.138 32.631 32.500 -0.010 0.000 1.119 38 K HN 0.023 8.287 8.250 0.022 0.000 0.430 39 P HA -0.262 nan 4.420 nan 0.000 0.216 39 P C 0.992 177.981 177.300 -0.518 0.000 1.153 39 P CA 2.650 65.163 63.100 -0.980 0.000 0.858 39 P CB -0.032 31.063 31.700 -1.009 0.000 0.789 40 E N -2.875 117.155 120.200 -0.284 0.000 2.472 40 E HA -0.188 nan 4.350 nan 0.000 0.200 40 E C 0.753 177.264 176.600 -0.149 0.000 1.046 40 E CA 1.911 58.202 56.400 -0.182 0.000 0.871 40 E CB -1.749 27.880 29.700 -0.119 0.000 0.806 40 E HN 0.447 8.664 8.360 -0.238 0.000 0.533 41 D N -0.363 119.943 120.400 -0.158 0.000 2.339 41 D HA 0.137 nan 4.640 nan 0.000 0.217 41 D C -1.412 174.822 176.300 -0.109 0.000 1.050 41 D CA 0.369 54.308 54.000 -0.102 0.000 0.856 41 D CB 0.898 41.661 40.800 -0.062 0.000 0.922 41 D HN -0.111 7.943 8.370 -0.208 0.191 0.518 42 V N 0.890 120.698 119.914 -0.177 0.000 2.348 42 V HA 0.147 nan 4.120 nan 0.000 0.270 42 V C 0.831 176.868 176.094 -0.095 0.000 1.037 42 V CA 0.324 62.538 62.300 -0.142 0.000 0.872 42 V CB 0.113 31.784 31.823 -0.253 0.000 1.002 42 V HN -0.276 7.601 8.190 -0.246 0.166 0.464 43 V N 8.699 128.584 119.914 -0.048 0.000 2.261 43 V HA -0.207 nan 4.120 nan 0.000 0.246 43 V C -0.076 176.007 176.094 -0.019 0.000 1.047 43 V CA 2.826 65.108 62.300 -0.030 0.000 1.015 43 V CB 0.345 32.160 31.823 -0.013 0.000 0.642 43 V HN 0.881 9.048 8.190 -0.037 0.000 0.446 44 Q N -7.784 112.014 119.800 -0.003 0.000 2.841 44 Q HA 0.403 nan 4.340 nan 0.000 0.309 44 Q C -2.563 173.459 176.000 0.038 0.000 0.868 44 Q CA -0.842 54.969 55.803 0.014 0.000 0.760 44 Q CB 3.346 32.090 28.738 0.010 0.000 1.454 44 Q HN -0.812 7.459 8.270 0.001 0.000 0.449 45 M N -0.620 119.009 119.600 0.049 0.000 2.470 45 M HA 0.701 nan 4.480 nan 0.000 0.285 45 M C -2.516 173.807 176.300 0.040 0.000 1.213 45 M CA -0.372 54.967 55.300 0.066 0.000 0.901 45 M CB 4.618 37.288 32.600 0.117 0.000 1.718 45 M HN 0.277 8.590 8.290 0.039 0.000 0.469 46 L N 1.648 122.890 121.223 0.032 0.000 2.408 46 L HA 0.829 nan 4.340 nan 0.000 0.268 46 L C -2.009 174.872 176.870 0.018 0.000 0.986 46 L CA -0.926 53.925 54.840 0.018 0.000 0.820 46 L CB 3.397 45.464 42.059 0.014 0.000 1.303 46 L HN 0.553 8.805 8.230 0.036 0.000 0.411 47 L N 1.815 123.048 121.223 0.017 0.000 2.365 47 L HA 0.718 nan 4.340 nan 0.000 0.273 47 L C -1.785 175.099 176.870 0.023 0.000 1.000 47 L CA -1.099 53.750 54.840 0.016 0.000 0.819 47 L CB 2.903 44.975 42.059 0.022 0.000 1.284 47 L HN 0.759 8.998 8.230 0.014 0.000 0.418 48 S N 1.308 117.017 115.700 0.015 0.000 2.568 48 S HA 0.843 nan 4.470 nan 0.000 0.302 48 S C -1.763 172.843 174.600 0.009 0.000 1.082 48 S CA -2.215 55.996 58.200 0.018 0.000 1.009 48 S CB 2.739 65.947 63.200 0.012 0.000 1.069 48 S HN 0.683 8.995 8.310 0.005 0.000 0.500 49 A N -0.396 122.427 122.820 0.005 0.000 2.454 49 A HA 0.809 nan 4.320 nan 0.000 0.302 49 A C -1.246 176.317 177.584 -0.034 0.000 1.079 49 A CA -1.458 50.566 52.037 -0.022 0.000 0.731 49 A CB 3.217 22.191 19.000 -0.042 0.000 1.299 49 A HN 0.211 8.370 8.150 0.013 0.000 0.413 50 T N -1.422 113.105 114.554 -0.045 0.000 2.813 50 T HA 0.262 nan 4.350 nan 0.000 0.297 50 T C -0.306 174.345 174.700 -0.081 0.000 1.036 50 T CA -2.081 59.993 62.100 -0.043 0.000 1.044 50 T CB -1.498 67.351 68.868 -0.032 0.000 0.993 50 T HN 0.037 8.248 8.240 -0.049 0.000 0.535 51 P HA 0.019 nan 4.420 nan 0.000 0.236 51 P C -0.486 176.763 177.300 -0.085 0.000 1.172 51 P CA 1.634 64.705 63.100 -0.048 0.000 0.759 51 P CB -0.392 31.321 31.700 0.022 0.000 0.843 52 D N -4.139 116.196 120.400 -0.108 0.000 2.350 52 D HA -0.086 nan 4.640 nan 0.000 0.213 52 D C -0.590 175.570 176.300 -0.233 0.000 1.031 52 D CA 0.008 53.960 54.000 -0.080 0.000 0.861 52 D CB -0.662 40.127 40.800 -0.018 0.000 0.926 52 D HN 0.296 8.531 8.370 -0.088 0.082 0.520 53 L N 0.196 121.188 121.223 -0.385 0.000 2.262 53 L HA 0.191 nan 4.340 nan 0.000 0.288 53 L C -0.293 176.255 176.870 -0.536 0.000 1.035 53 L CA -0.237 54.409 54.840 -0.322 0.000 0.820 53 L CB 0.582 42.533 42.059 -0.179 0.000 1.204 53 L HN -0.627 7.381 8.230 -0.371 0.000 0.424 54 H N 4.909 123.935 119.070 -0.073 0.000 2.874 54 H HA 0.135 nan 4.556 nan 0.000 0.264 54 H C 0.500 175.745 175.328 -0.139 0.000 1.007 54 H CA 0.569 56.553 56.048 -0.107 0.000 1.207 54 H CB 1.172 30.886 29.762 -0.079 0.000 1.487 54 H HN 0.468 9.090 8.280 -0.103 -0.403 0.505 55 A N 1.159 123.953 122.820 -0.043 0.000 1.929 55 A HA -0.079 nan 4.320 nan 0.000 0.216 55 A C -0.725 176.792 177.584 -0.111 0.000 1.176 55 A CA 2.213 54.216 52.037 -0.056 0.000 0.628 55 A CB 0.961 19.939 19.000 -0.036 0.000 0.816 55 A HN -0.166 8.217 8.150 -0.060 -0.269 0.444 56 V N -3.858 115.966 119.914 -0.149 0.000 3.204 56 V HA 0.326 nan 4.120 nan 0.000 0.298 56 V C -1.660 174.335 176.094 -0.165 0.000 1.328 56 V CA -1.582 60.622 62.300 -0.159 0.000 1.035 56 V CB 3.273 35.071 31.823 -0.043 0.000 1.095 56 V HN -0.480 7.624 8.190 -0.143 0.000 0.442 57 F N 3.911 123.856 119.950 -0.009 0.000 2.472 57 F HA 0.402 nan 4.527 nan 0.000 0.364 57 F C -1.017 174.772 175.800 -0.019 0.000 1.090 57 F CA -2.118 55.874 58.000 -0.013 0.000 1.188 57 F CB 0.101 39.098 39.000 -0.006 0.000 1.105 57 F HN 0.155 8.479 8.300 0.040 0.000 0.536 58 P HA -0.314 nan 4.420 nan 0.000 0.218 58 P C 0.141 177.477 177.300 0.059 0.000 1.146 58 P CA 2.291 65.431 63.100 0.066 0.000 0.813 58 P CB -0.243 31.479 31.700 0.036 0.000 0.778 59 A N -2.457 120.413 122.820 0.083 0.000 2.024 59 A HA -0.276 nan 4.320 nan 0.000 0.220 59 A C 1.937 179.542 177.584 0.034 0.000 1.164 59 A CA 2.730 54.791 52.037 0.039 0.000 0.643 59 A CB -0.874 18.128 19.000 0.004 0.000 0.806 59 A HN -0.189 7.999 8.150 0.130 0.040 0.451 60 K N -1.101 119.339 120.400 0.065 0.000 2.280 60 K HA -0.285 nan 4.320 nan 0.000 0.202 60 K C 1.978 178.585 176.600 0.012 0.000 1.047 60 K CA 2.511 58.827 56.287 0.047 0.000 0.942 60 K CB -0.134 32.411 32.500 0.076 0.000 0.739 60 K HN 0.038 8.319 8.250 0.113 0.037 0.457 61 A N -0.716 122.102 122.820 -0.002 0.000 2.019 61 A HA -0.150 nan 4.320 nan 0.000 0.219 61 A C 2.166 179.709 177.584 -0.068 0.000 1.164 61 A CA 2.743 54.757 52.037 -0.038 0.000 0.644 61 A CB -0.545 18.424 19.000 -0.051 0.000 0.805 61 A HN -0.177 7.838 8.150 0.011 0.142 0.449 62 V N -1.406 118.477 119.914 -0.052 0.000 2.568 62 V HA -0.420 nan 4.120 nan 0.000 0.253 62 V C 2.162 178.237 176.094 -0.031 0.000 1.072 62 V CA 3.572 65.837 62.300 -0.059 0.000 1.084 62 V CB -1.015 30.833 31.823 0.043 0.000 0.676 62 V HN -0.043 7.986 8.190 -0.022 0.149 0.469 63 R N -1.618 118.873 120.500 -0.015 0.000 2.339 63 R HA -0.194 nan 4.340 nan 0.000 0.199 63 R C 1.083 177.369 176.300 -0.024 0.000 1.018 63 R CA 1.883 57.978 56.100 -0.009 0.000 1.036 63 R CB -0.323 29.970 30.300 -0.012 0.000 0.899 63 R HN -0.526 7.710 8.270 -0.014 0.026 0.473 64 E N -2.082 118.084 120.200 -0.056 0.000 2.499 64 E HA 0.035 nan 4.350 nan 0.000 0.199 64 E C -0.869 175.676 176.600 -0.092 0.000 1.016 64 E CA -0.076 56.288 56.400 -0.060 0.000 0.933 64 E CB 0.742 30.405 29.700 -0.062 0.000 1.050 64 E HN -0.486 7.752 8.360 -0.078 0.076 0.462 65 L N 0.009 121.157 121.223 -0.125 0.000 2.333 65 L HA 0.280 nan 4.340 nan 0.000 0.280 65 L C -0.525 176.349 176.870 0.007 0.000 1.004 65 L CA -1.056 53.665 54.840 -0.198 0.000 0.820 65 L CB 1.909 43.585 42.059 -0.637 0.000 1.247 65 L HN -0.794 7.307 8.230 -0.092 0.074 0.416 66 S N 3.534 119.283 115.700 0.082 0.000 2.576 66 S HA -0.031 nan 4.470 nan 0.000 0.276 66 S C 0.483 175.287 174.600 0.340 0.000 1.339 66 S CA 1.355 59.654 58.200 0.164 0.000 1.039 66 S CB 0.634 63.898 63.200 0.106 0.000 0.902 66 S HN 0.691 9.025 8.310 0.039 0.000 0.516 67 G N 2.259 111.221 108.800 0.271 0.000 2.217 67 G HA2 -0.239 nan 3.960 nan 0.000 0.246 67 G HA3 -0.239 nan 3.960 nan 0.000 0.246 67 G C 0.503 175.504 174.900 0.169 0.000 0.990 67 G CA 0.253 45.483 45.100 0.217 0.000 0.627 67 G HN 0.615 9.023 8.290 0.196 0.000 0.522 68 W N -0.650 120.668 121.300 0.030 0.000 3.316 68 W HA 0.323 nan 4.660 nan 0.000 0.327 68 W C 0.375 176.876 176.519 -0.029 0.000 1.232 68 W CA -1.126 56.230 57.345 0.020 0.000 1.805 68 W CB -0.400 29.062 29.460 0.003 0.000 1.090 68 W HN -0.548 7.874 8.180 0.531 0.076 0.654 69 Q N 0.913 120.741 119.800 0.046 0.000 2.234 69 Q HA -0.257 nan 4.340 nan 0.000 0.206 69 Q C 0.186 175.951 176.000 -0.392 0.000 0.980 69 Q CA 2.651 58.307 55.803 -0.245 0.000 0.869 69 Q CB -0.753 27.671 28.738 -0.522 0.000 0.912 69 Q HN 0.413 8.680 8.270 0.083 0.052 0.436 70 Y N -4.863 115.447 120.300 0.016 0.000 2.636 70 Y HA 0.114 nan 4.550 nan 0.000 0.260 70 Y C -0.696 175.181 175.900 -0.039 0.000 1.177 70 Y CA -1.184 56.907 58.100 -0.014 0.000 1.209 70 Y CB 0.387 38.827 38.460 -0.034 0.000 1.166 70 Y HN -0.349 7.968 8.280 0.128 0.039 0.531 71 V N 3.778 123.740 119.914 0.079 0.000 2.655 71 V HA 0.042 nan 4.120 nan 0.000 0.300 71 V C -1.645 174.485 176.094 0.061 0.000 1.044 71 V CA -1.420 60.896 62.300 0.027 0.000 1.095 71 V CB -0.317 31.544 31.823 0.063 0.000 0.952 71 V HN -0.366 7.768 8.190 0.094 0.112 0.485 72 P HA 0.203 nan 4.420 nan 0.000 0.293 72 P C -2.270 175.047 177.300 0.030 0.000 1.313 72 P CA -0.559 62.558 63.100 0.028 0.000 0.787 72 P CB 0.394 32.103 31.700 0.016 0.000 0.910 73 V N 1.970 121.895 119.914 0.018 0.000 2.971 73 V HA 0.542 nan 4.120 nan 0.000 0.309 73 V C -1.993 174.084 176.094 -0.027 0.000 1.130 73 V CA -1.915 60.394 62.300 0.014 0.000 0.964 73 V CB 3.490 35.340 31.823 0.046 0.000 1.029 73 V HN 0.007 8.200 8.190 0.005 0.000 0.427 74 T N 6.448 120.984 114.554 -0.030 0.000 2.933 74 T HA 0.449 nan 4.350 nan 0.000 0.305 74 T C -1.645 173.030 174.700 -0.041 0.000 1.092 74 T CA -0.392 61.668 62.100 -0.066 0.000 1.008 74 T CB 2.335 71.169 68.868 -0.056 0.000 1.102 74 T HN 0.215 8.450 8.240 -0.009 0.000 0.469 75 C N 5.250 124.510 119.300 -0.066 0.000 2.403 75 C HA 0.789 nan 4.460 nan 0.000 0.361 75 C C -0.778 174.230 174.990 0.030 0.000 1.274 75 C CA -1.599 57.427 59.018 0.013 0.000 2.433 75 C CB 0.956 28.756 27.740 0.100 0.000 2.323 75 C HN 0.371 8.511 8.230 -0.151 0.000 0.614 76 M N -2.722 116.912 119.600 0.058 0.000 2.773 76 M HA 0.368 nan 4.480 nan 0.000 0.270 76 M C -2.779 173.553 176.300 0.053 0.000 1.238 76 M CA -0.649 54.683 55.300 0.053 0.000 0.832 76 M CB 2.659 35.277 32.600 0.030 0.000 1.672 76 M HN 0.784 9.112 8.290 0.063 0.000 0.480 77 Q N 0.337 120.164 119.800 0.045 0.000 2.278 77 Q HA 0.238 nan 4.340 nan 0.000 0.257 77 Q C -1.088 174.925 176.000 0.020 0.000 0.928 77 Q CA -0.322 55.499 55.803 0.030 0.000 0.932 77 Q CB 1.987 30.746 28.738 0.036 0.000 1.221 77 Q HN -0.012 8.285 8.270 0.045 0.000 0.434 78 E N 7.113 127.319 120.200 0.011 0.000 2.392 78 E HA -0.046 nan 4.350 nan 0.000 0.259 78 E C -1.949 174.657 176.600 0.011 0.000 1.108 78 E CA -0.471 55.935 56.400 0.010 0.000 0.916 78 E CB 1.279 30.982 29.700 0.005 0.000 0.989 78 E HN -0.079 8.283 8.360 0.004 0.000 0.432 79 M N -0.495 119.112 119.600 0.011 0.000 2.249 79 M HA 0.082 nan 4.480 nan 0.000 0.351 79 M C -0.175 176.131 176.300 0.010 0.000 1.180 79 M CA 0.331 55.638 55.300 0.012 0.000 1.127 79 M CB 1.364 33.971 32.600 0.011 0.000 1.546 79 M HN -0.360 7.937 8.290 0.011 0.000 0.461 80 D N 3.509 123.916 120.400 0.012 0.000 2.441 80 D HA -0.022 nan 4.640 nan 0.000 0.243 80 D C -0.393 175.912 176.300 0.009 0.000 1.257 80 D CA 0.068 54.075 54.000 0.011 0.000 1.027 80 D CB -0.635 40.174 40.800 0.015 0.000 1.084 80 D HN 0.159 8.537 8.370 0.014 0.000 0.514 81 V N 4.613 124.532 119.914 0.008 0.000 2.509 81 V HA 0.136 nan 4.120 nan 0.000 0.284 81 V C 0.640 176.738 176.094 0.006 0.000 1.047 81 V CA -0.551 61.753 62.300 0.007 0.000 0.952 81 V CB 2.260 34.087 31.823 0.006 0.000 0.988 81 V HN -0.471 7.724 8.190 0.008 0.000 0.469 82 T N 6.554 121.111 114.554 0.005 0.000 2.853 82 T HA 0.009 nan 4.350 nan 0.000 0.298 82 T C 0.892 175.594 174.700 0.004 0.000 0.978 82 T CA 1.462 63.564 62.100 0.005 0.000 1.152 82 T CB -0.336 68.535 68.868 0.004 0.000 0.914 82 T HN 0.512 8.755 8.240 0.005 0.000 0.539 83 G N 6.752 115.555 108.800 0.004 0.000 2.268 83 G HA2 -0.286 nan 3.960 nan 0.000 0.240 83 G HA3 -0.286 nan 3.960 nan 0.000 0.240 83 G C 0.015 174.917 174.900 0.004 0.000 1.010 83 G CA -0.361 44.741 45.100 0.003 0.000 0.618 83 G HN 0.448 8.740 8.290 0.004 0.000 0.516 84 G N 1.307 110.110 108.800 0.005 0.000 2.313 84 G HA2 -0.202 nan 3.960 nan 0.000 0.250 84 G HA3 -0.202 nan 3.960 nan 0.000 0.250 84 G C 0.222 175.126 174.900 0.007 0.000 1.281 84 G CA -0.024 45.080 45.100 0.007 0.000 0.917 84 G HN -0.486 7.601 8.290 0.005 0.205 0.501 85 L N 3.646 124.875 121.223 0.010 0.000 2.795 85 L HA -0.201 nan 4.340 nan 0.000 0.290 85 L C -0.216 176.659 176.870 0.007 0.000 1.206 85 L CA 0.898 55.745 54.840 0.011 0.000 0.919 85 L CB 0.566 42.638 42.059 0.020 0.000 1.227 85 L HN -0.026 8.211 8.230 0.011 0.000 0.483 86 K N 4.473 124.876 120.400 0.004 0.000 2.168 86 K HA 0.029 nan 4.320 nan 0.000 0.258 86 K C -0.398 176.198 176.600 -0.006 0.000 1.010 86 K CA -0.528 55.759 56.287 -0.001 0.000 0.929 86 K CB 0.572 33.072 32.500 -0.000 0.000 0.998 86 K HN 0.056 8.309 8.250 0.005 0.000 0.479 87 K N -2.968 117.423 120.400 -0.016 0.000 3.148 87 K HA -0.457 nan 4.320 nan 0.000 0.267 87 K C -1.165 175.424 176.600 -0.019 0.000 0.996 87 K CA 0.565 56.838 56.287 -0.023 0.000 0.737 87 K CB -2.006 30.485 32.500 -0.016 0.000 1.308 87 K HN 0.123 8.755 8.250 -0.020 -0.394 0.470 88 C N -2.181 117.108 119.300 -0.018 0.000 2.345 88 C HA 0.753 nan 4.460 nan 0.000 0.323 88 C C -0.786 174.194 174.990 -0.017 0.000 1.276 88 C CA -1.753 57.258 59.018 -0.010 0.000 1.543 88 C CB 1.185 28.927 27.740 0.003 0.000 2.211 88 C HN 0.047 8.264 8.230 -0.022 0.000 0.493 89 I N 9.545 130.103 120.570 -0.020 0.000 2.354 89 I HA 0.523 nan 4.170 nan 0.000 0.292 89 I C -1.904 174.194 176.117 -0.032 0.000 0.989 89 I CA -0.525 60.761 61.300 -0.023 0.000 1.188 89 I CB 1.962 39.947 38.000 -0.026 0.000 1.342 89 I HN 1.068 9.159 8.210 -0.020 0.108 0.457 90 R N 5.376 125.859 120.500 -0.028 0.000 2.740 90 R HA 0.852 nan 4.340 nan 0.000 0.282 90 R C -2.306 173.969 176.300 -0.041 0.000 0.969 90 R CA -1.555 54.517 56.100 -0.046 0.000 0.918 90 R CB 3.750 34.035 30.300 -0.024 0.000 1.175 90 R HN 0.465 8.725 8.270 -0.017 0.000 0.464 91 V N 1.632 121.510 119.914 -0.060 0.000 2.914 91 V HA 0.848 nan 4.120 nan 0.000 0.314 91 V C -2.462 173.621 176.094 -0.019 0.000 1.084 91 V CA -2.656 59.626 62.300 -0.029 0.000 0.963 91 V CB 4.100 35.906 31.823 -0.029 0.000 1.025 91 V HN 0.588 8.610 8.190 -0.097 0.109 0.432 92 M N 8.005 127.609 119.600 0.008 0.000 2.007 92 M HA 0.546 nan 4.480 nan 0.000 0.285 92 M C -2.517 173.808 176.300 0.041 0.000 0.893 92 M CA -0.764 54.549 55.300 0.021 0.000 0.925 92 M CB 2.767 35.376 32.600 0.016 0.000 1.568 92 M HN 0.675 8.974 8.290 0.014 0.000 0.414 93 M N 7.334 126.970 119.600 0.060 0.000 2.180 93 M HA 0.540 nan 4.480 nan 0.000 0.350 93 M C -1.960 174.380 176.300 0.068 0.000 1.125 93 M CA -1.158 54.190 55.300 0.081 0.000 1.031 93 M CB 3.375 36.045 32.600 0.118 0.000 1.623 93 M HN 0.794 9.017 8.290 0.062 0.105 0.451 94 T N 8.791 123.375 114.554 0.050 0.000 2.743 94 T HA 0.599 nan 4.350 nan 0.000 0.292 94 T C -1.469 173.244 174.700 0.022 0.000 0.972 94 T CA -0.280 61.842 62.100 0.036 0.000 0.967 94 T CB -0.328 68.555 68.868 0.024 0.000 0.926 94 T HN 0.488 8.757 8.240 0.049 0.000 0.459 95 V N 0.630 120.558 119.914 0.024 0.000 2.769 95 V HA 0.845 nan 4.120 nan 0.000 0.312 95 V C -1.915 174.182 176.094 0.005 0.000 1.061 95 V CA -3.443 58.862 62.300 0.009 0.000 0.931 95 V CB 2.598 34.434 31.823 0.021 0.000 1.010 95 V HN 1.088 9.298 8.190 0.033 0.000 0.433 96 Q N 4.393 124.189 119.800 -0.008 0.000 2.296 96 Q HA 0.201 nan 4.340 nan 0.000 0.263 96 Q C -1.111 174.890 176.000 0.002 0.000 1.026 96 Q CA 0.295 56.094 55.803 -0.006 0.000 0.912 96 Q CB 0.493 29.221 28.738 -0.017 0.000 1.198 96 Q HN 0.357 8.615 8.270 -0.019 0.000 0.407 97 T N 6.871 121.430 114.554 0.008 0.000 2.853 97 T HA 0.267 nan 4.350 nan 0.000 0.311 97 T C -2.160 172.548 174.700 0.012 0.000 1.307 97 T CA -0.880 61.228 62.100 0.014 0.000 1.019 97 T CB 2.135 71.014 68.868 0.019 0.000 1.264 97 T HN 0.412 8.657 8.240 0.008 0.000 0.497 98 D N 1.508 121.916 120.400 0.014 0.000 2.440 98 D HA 0.163 nan 4.640 nan 0.000 0.216 98 D C -0.597 175.712 176.300 0.015 0.000 1.150 98 D CA 0.106 54.113 54.000 0.012 0.000 0.832 98 D CB 0.377 41.182 40.800 0.009 0.000 0.992 98 D HN 0.130 8.511 8.370 0.018 0.000 0.502 99 V N 3.154 123.078 119.914 0.018 0.000 2.555 99 V HA 0.186 nan 4.120 nan 0.000 0.286 99 V C -1.846 174.255 176.094 0.011 0.000 1.044 99 V CA -2.633 59.677 62.300 0.016 0.000 1.026 99 V CB -0.042 31.791 31.823 0.017 0.000 0.981 99 V HN -0.632 7.499 8.190 0.018 0.070 0.480 100 P HA -0.166 nan 4.420 nan 0.000 0.261 100 P C 0.560 177.866 177.300 0.010 0.000 1.158 100 P CA 0.463 63.570 63.100 0.011 0.000 0.758 100 P CB 0.678 32.384 31.700 0.010 0.000 0.763 101 Q N 4.548 124.360 119.800 0.019 0.000 2.096 101 Q HA -0.381 nan 4.340 nan 0.000 0.208 101 Q C 1.897 177.916 176.000 0.032 0.000 0.993 101 Q CA 4.057 59.878 55.803 0.031 0.000 0.862 101 Q CB -0.195 28.566 28.738 0.039 0.000 0.915 101 Q HN 0.626 8.908 8.270 0.019 0.000 0.416 102 D N -4.911 115.505 120.400 0.026 0.000 2.363 102 D HA -0.124 nan 4.640 nan 0.000 0.220 102 D C 0.923 177.225 176.300 0.003 0.000 0.994 102 D CA 1.630 55.646 54.000 0.026 0.000 0.890 102 D CB -0.692 40.122 40.800 0.024 0.000 0.906 102 D HN 0.224 8.608 8.370 0.022 0.000 0.530 103 Q N -2.516 117.278 119.800 -0.010 0.000 2.282 103 Q HA 0.084 nan 4.340 nan 0.000 0.206 103 Q C -0.303 175.662 176.000 -0.058 0.000 0.878 103 Q CA -0.406 55.384 55.803 -0.022 0.000 0.944 103 Q CB 1.276 30.012 28.738 -0.005 0.000 1.100 103 Q HN -0.153 7.918 8.270 -0.004 0.196 0.509 104 I N -0.106 120.406 120.570 -0.097 0.000 2.692 104 I HA -0.159 nan 4.170 nan 0.000 0.284 104 I C -0.195 175.730 176.117 -0.320 0.000 1.159 104 I CA 0.122 61.312 61.300 -0.184 0.000 1.423 104 I CB 0.091 37.978 38.000 -0.189 0.000 1.380 104 I HN -0.970 7.140 8.210 -0.072 0.056 0.580 105 R N 6.425 126.759 120.500 -0.277 0.000 2.239 105 R HA 0.189 nan 4.340 nan 0.000 0.332 105 R C -1.555 174.621 176.300 -0.207 0.000 0.988 105 R CA -1.375 54.593 56.100 -0.221 0.000 0.859 105 R CB 0.892 31.119 30.300 -0.121 0.000 1.148 105 R HN 0.143 8.627 8.270 -0.213 -0.342 0.482 106 H N 2.649 121.756 119.070 0.060 0.000 2.548 106 H HA 0.071 nan 4.556 nan 0.000 0.331 106 H C -0.425 174.944 175.328 0.069 0.000 1.093 106 H CA 0.084 56.175 56.048 0.072 0.000 1.367 106 H CB 1.204 31.096 29.762 0.218 0.000 1.455 106 H HN 0.186 8.401 8.280 -0.109 0.000 0.519 107 V N 5.782 125.703 119.914 0.011 0.000 2.347 107 V HA 0.211 nan 4.120 nan 0.000 0.280 107 V C -1.758 174.165 176.094 -0.284 0.000 1.021 107 V CA -0.481 61.785 62.300 -0.056 0.000 0.847 107 V CB 1.276 33.056 31.823 -0.072 0.000 0.990 107 V HN 0.191 8.346 8.190 -0.059 0.000 0.444 108 Y N 6.256 126.572 120.300 0.028 0.000 2.338 108 Y HA 0.517 nan 4.550 nan 0.000 0.328 108 Y C -0.959 174.945 175.900 0.007 0.000 0.965 108 Y CA -0.689 57.421 58.100 0.016 0.000 1.208 108 Y CB 1.191 39.661 38.460 0.017 0.000 1.132 108 Y HN 0.145 8.544 8.280 0.198 0.000 0.469 109 L N 2.612 123.866 121.223 0.051 0.000 2.260 109 L HA 0.457 nan 4.340 nan 0.000 0.265 109 L C -0.068 176.825 176.870 0.037 0.000 1.015 109 L CA -1.089 53.771 54.840 0.034 0.000 0.826 109 L CB 3.127 45.182 42.059 -0.006 0.000 1.373 109 L HN 0.699 8.932 8.230 0.006 0.000 0.450 110 E N -2.579 117.634 120.200 0.022 0.000 3.374 110 E HA -0.463 nan 4.350 nan 0.000 0.375 110 E C 1.904 178.520 176.600 0.026 0.000 1.535 110 E CA 2.460 58.870 56.400 0.017 0.000 1.664 110 E CB -0.987 28.717 29.700 0.007 0.000 1.707 110 E HN 0.207 8.577 8.360 0.017 0.000 0.469 111 K N 0.319 120.733 120.400 0.024 0.000 2.366 111 K HA -0.121 nan 4.320 nan 0.000 0.198 111 K C 2.108 178.735 176.600 0.044 0.000 1.044 111 K CA 1.788 58.091 56.287 0.026 0.000 0.973 111 K CB 0.052 32.562 32.500 0.017 0.000 0.767 111 K HN 0.109 8.370 8.250 0.017 0.000 0.475 112 A N -0.619 122.239 122.820 0.064 0.000 2.125 112 A HA -0.055 nan 4.320 nan 0.000 0.219 112 A C 1.597 179.278 177.584 0.163 0.000 1.156 112 A CA 2.398 54.506 52.037 0.118 0.000 0.671 112 A CB -0.736 18.345 19.000 0.136 0.000 0.794 112 A HN -0.180 7.943 8.150 0.052 0.058 0.459 113 V N -5.532 114.453 119.914 0.118 0.000 2.944 113 V HA -0.301 nan 4.120 nan 0.000 0.265 113 V C 0.949 177.054 176.094 0.019 0.000 1.125 113 V CA 2.949 65.307 62.300 0.097 0.000 1.145 113 V CB -1.240 30.620 31.823 0.062 0.000 0.725 113 V HN -0.432 7.766 8.190 0.089 0.045 0.510 114 V N -1.162 118.760 119.914 0.013 0.000 3.590 114 V HA -0.039 nan 4.120 nan 0.000 0.265 114 V C 1.033 177.096 176.094 -0.053 0.000 1.239 114 V CA 1.373 63.660 62.300 -0.022 0.000 1.117 114 V CB 0.278 32.097 31.823 -0.005 0.000 0.818 114 V HN -0.514 7.625 8.190 0.038 0.074 0.451 115 L N 0.063 121.258 121.223 -0.045 0.000 2.046 115 L HA -0.286 nan 4.340 nan 0.000 0.208 115 L C 0.511 177.257 176.870 -0.207 0.000 1.077 115 L CA 2.233 57.031 54.840 -0.069 0.000 0.747 115 L CB 0.539 42.636 42.059 0.064 0.000 0.896 115 L HN 0.007 8.077 8.230 0.011 0.167 0.432 116 R N -4.662 115.584 120.500 -0.424 0.000 2.549 116 R HA 0.303 nan 4.340 nan 0.000 0.291 116 R C -1.994 174.080 176.300 -0.378 0.000 1.164 116 R CA -1.884 53.974 56.100 -0.403 0.000 0.973 116 R CB 2.128 32.115 30.300 -0.521 0.000 1.210 116 R HN -0.279 7.669 8.270 -0.537 0.000 0.422 117 P HA 0.209 nan 4.420 nan 0.000 0.211 117 P C -2.068 175.177 177.300 -0.091 0.000 1.833 117 P CA -0.391 62.635 63.100 -0.124 0.000 0.938 117 P CB -0.903 30.750 31.700 -0.077 0.000 1.808 118 D N 0.000 120.331 120.400 -0.114 0.000 6.856 118 D HA 0.000 nan 4.640 nan 0.000 0.175 118 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 118 D CB 0.000 40.768 40.800 -0.054 0.000 0.688 118 D HN 0.000 8.175 8.370 -0.187 0.083 0.683