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 1iu3_1_C DATA FIRST_RESID 2 DATA SEQUENCE PLGSAMRELL LSDEYAEQKR AVNRFMLLLS TLYSLDAQAF AEATESLHGR DATA SEQUENCE TRVYFAADEQ TLLKNGNQTK PKHVPGTPYW VITNTNTGRK CSMIEHIMQS DATA SEQUENCE MQFPAELIEK VCGTI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.241 177.300 -0.098 0.000 1.155 2 P CA 0.000 63.002 63.100 -0.162 0.000 0.800 2 P CB 0.000 31.549 31.700 -0.252 0.000 0.726 3 L N -1.496 119.654 121.223 -0.123 0.000 2.667 3 L HA 0.651 4.991 4.340 -0.000 0.000 0.232 3 L C 1.259 178.183 176.870 0.090 0.000 1.138 3 L CA 0.830 55.653 54.840 -0.028 0.000 0.921 3 L CB -0.150 41.888 42.059 -0.035 0.000 1.180 3 L HN 0.190 nan 8.230 nan 0.000 0.487 4 G N -0.291 108.572 108.800 0.105 0.000 2.776 4 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.209 4 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.209 4 G C 1.335 176.332 174.900 0.162 0.000 1.145 4 G CA 0.609 45.929 45.100 0.368 0.000 0.791 4 G HN 0.396 nan 8.290 nan 0.000 0.530 5 S N 0.058 115.806 115.700 0.079 0.000 2.446 5 S HA 0.177 4.647 4.470 -0.000 0.000 0.225 5 S C 2.717 177.340 174.600 0.038 0.000 1.016 5 S CA 0.861 59.088 58.200 0.046 0.000 0.943 5 S CB -0.093 63.120 63.200 0.022 0.000 0.786 5 S HN 0.522 nan 8.310 nan 0.000 0.508 6 A N 1.673 124.522 122.820 0.049 0.000 1.940 6 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 6 A C 2.103 179.694 177.584 0.011 0.000 1.176 6 A CA 1.374 53.429 52.037 0.031 0.000 0.631 6 A CB -0.499 18.525 19.000 0.040 0.000 0.814 6 A HN 0.420 nan 8.150 nan 0.000 0.446 7 M N -0.545 119.074 119.600 0.032 0.000 2.086 7 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 7 M C 2.174 178.427 176.300 -0.078 0.000 1.067 7 M CA 1.557 56.825 55.300 -0.052 0.000 1.116 7 M CB -1.240 31.313 32.600 -0.079 0.000 1.348 7 M HN 0.429 nan 8.290 nan 0.000 0.407 8 R N 0.186 120.671 120.500 -0.026 0.000 2.091 8 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 8 R C 2.027 178.303 176.300 -0.040 0.000 1.136 8 R CA 1.605 57.686 56.100 -0.032 0.000 0.959 8 R CB -0.389 29.910 30.300 -0.001 0.000 0.856 8 R HN 0.574 nan 8.270 nan 0.000 0.437 9 E N 0.635 120.819 120.200 -0.026 0.000 2.153 9 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 9 E C 1.974 178.553 176.600 -0.034 0.000 0.988 9 E CA 1.037 57.426 56.400 -0.019 0.000 0.811 9 E CB -0.177 29.519 29.700 -0.008 0.000 0.746 9 E HN 0.244 nan 8.360 nan 0.000 0.466 10 L N 0.788 121.967 121.223 -0.073 0.000 2.179 10 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 10 L C 1.890 178.642 176.870 -0.196 0.000 1.096 10 L CA 1.071 55.849 54.840 -0.102 0.000 0.779 10 L CB 0.021 42.001 42.059 -0.131 0.000 0.922 10 L HN 0.048 nan 8.230 nan 0.000 0.443 11 L N -0.559 120.518 121.223 -0.243 0.000 2.291 11 L HA -0.092 4.248 4.340 -0.000 0.000 0.214 11 L C 2.314 179.163 176.870 -0.034 0.000 1.120 11 L CA 1.353 56.020 54.840 -0.288 0.000 0.799 11 L CB -1.140 40.800 42.059 -0.199 0.000 0.925 11 L HN 0.411 nan 8.230 nan 0.000 0.446 12 L N -0.647 120.567 121.223 -0.015 0.000 2.253 12 L HA 0.044 4.384 4.340 -0.000 0.000 0.205 12 L C 1.533 178.436 176.870 0.055 0.000 1.078 12 L CA -0.054 54.803 54.840 0.029 0.000 0.805 12 L CB -0.246 41.820 42.059 0.012 0.000 0.963 12 L HN 0.220 nan 8.230 nan 0.000 0.459 13 S N 0.632 116.363 115.700 0.051 0.000 2.574 13 S HA -0.147 4.323 4.470 -0.000 0.000 0.302 13 S C 0.570 175.221 174.600 0.085 0.000 1.270 13 S CA 0.185 58.424 58.200 0.065 0.000 1.040 13 S CB 0.216 63.456 63.200 0.067 0.000 0.767 13 S HN 0.288 nan 8.310 nan 0.000 0.494 14 D N 0.892 121.324 120.400 0.054 0.000 2.183 14 D HA -0.080 4.560 4.640 -0.000 0.000 0.203 14 D C 1.626 177.949 176.300 0.039 0.000 0.969 14 D CA 1.274 55.298 54.000 0.039 0.000 0.842 14 D CB -0.442 40.373 40.800 0.024 0.000 0.957 14 D HN 0.846 nan 8.370 nan 0.000 0.484 15 E N -0.401 119.828 120.200 0.048 0.000 2.038 15 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 15 E C 1.884 178.517 176.600 0.055 0.000 1.000 15 E CA 0.785 57.212 56.400 0.044 0.000 0.803 15 E CB -0.231 29.499 29.700 0.051 0.000 0.750 15 E HN 0.326 nan 8.360 nan 0.000 0.448 16 Y N 0.570 120.867 120.300 -0.004 0.000 2.224 16 Y HA -0.148 4.402 4.550 -0.000 0.000 0.289 16 Y C 2.020 177.921 175.900 0.000 0.000 1.146 16 Y CA 1.540 59.639 58.100 -0.003 0.000 1.182 16 Y CB -0.421 38.037 38.460 -0.003 0.000 0.983 16 Y HN 0.158 nan 8.280 nan 0.000 0.524 17 A N -0.374 122.467 122.820 0.036 0.000 2.015 17 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 17 A C 2.036 179.580 177.584 -0.066 0.000 1.163 17 A CA 1.587 53.614 52.037 -0.015 0.000 0.646 17 A CB -0.639 18.384 19.000 0.039 0.000 0.806 17 A HN 0.559 nan 8.150 nan 0.000 0.448 18 E N 0.586 120.752 120.200 -0.057 0.000 2.005 18 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 18 E C 0.352 176.899 176.600 -0.088 0.000 1.010 18 E CA 0.965 57.331 56.400 -0.057 0.000 0.825 18 E CB -0.220 29.457 29.700 -0.038 0.000 0.769 18 E HN 0.628 nan 8.360 nan 0.000 0.456 19 Q N 0.752 120.477 119.800 -0.125 0.000 2.658 19 Q HA -0.165 4.175 4.340 -0.000 0.000 0.367 19 Q C 0.254 176.171 176.000 -0.138 0.000 1.107 19 Q CA 0.747 56.466 55.803 -0.140 0.000 1.128 19 Q CB 0.356 28.965 28.738 -0.215 0.000 1.099 19 Q HN 0.018 nan 8.270 nan 0.000 0.418 20 K N 1.015 121.361 120.400 -0.091 0.000 2.399 20 K HA 0.159 4.479 4.320 -0.000 0.000 0.196 20 K C 0.110 176.672 176.600 -0.064 0.000 1.103 20 K CA 0.450 56.694 56.287 -0.072 0.000 0.986 20 K CB 0.722 33.193 32.500 -0.048 0.000 0.952 20 K HN 0.350 nan 8.250 nan 0.000 0.541 21 R N -0.323 120.142 120.500 -0.059 0.000 2.536 21 R HA 0.411 4.750 4.340 -0.000 0.000 0.279 21 R C 0.858 177.132 176.300 -0.044 0.000 1.001 21 R CA 0.135 56.208 56.100 -0.044 0.000 1.027 21 R CB 0.973 31.255 30.300 -0.030 0.000 1.096 21 R HN 0.025 nan 8.270 nan 0.000 0.502 22 A N 1.842 124.640 122.820 -0.036 0.000 1.877 22 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 22 A C 2.051 179.642 177.584 0.013 0.000 1.186 22 A CA 1.765 53.786 52.037 -0.027 0.000 0.620 22 A CB -0.652 18.316 19.000 -0.055 0.000 0.822 22 A HN 0.457 nan 8.150 nan 0.000 0.443 23 V N 1.647 121.563 119.914 0.003 0.000 2.250 23 V HA -0.370 3.749 4.120 -0.000 0.000 0.250 23 V C 2.203 178.363 176.094 0.111 0.000 1.060 23 V CA 2.278 64.617 62.300 0.066 0.000 1.030 23 V CB -1.219 30.630 31.823 0.043 0.000 0.643 23 V HN 0.616 nan 8.190 nan 0.000 0.445 24 N N -0.080 118.644 118.700 0.040 0.000 2.289 24 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 24 N C 2.017 177.544 175.510 0.028 0.000 1.016 24 N CA 1.367 54.430 53.050 0.023 0.000 0.872 24 N CB -0.241 38.232 38.487 -0.023 0.000 0.973 24 N HN 0.535 nan 8.380 nan 0.000 0.433 25 R N 0.084 120.598 120.500 0.024 0.000 2.062 25 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 25 R C 2.110 178.558 176.300 0.246 0.000 1.125 25 R CA 0.642 56.764 56.100 0.037 0.000 0.966 25 R CB -0.442 29.825 30.300 -0.055 0.000 0.861 25 R HN 0.127 nan 8.270 nan 0.000 0.433 26 F N 1.747 121.728 119.950 0.052 0.000 2.063 26 F HA -0.317 4.210 4.527 -0.000 0.000 0.298 26 F C 2.138 177.967 175.800 0.048 0.000 1.109 26 F CA 1.695 59.725 58.000 0.051 0.000 1.212 26 F CB -0.179 38.824 39.000 0.006 0.000 0.973 26 F HN -0.078 nan 8.300 nan 0.000 0.480 27 M N -0.091 119.539 119.600 0.050 0.000 2.149 27 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 27 M C 2.455 178.706 176.300 -0.082 0.000 1.064 27 M CA 1.388 56.614 55.300 -0.123 0.000 1.102 27 M CB -1.517 31.059 32.600 -0.040 0.000 1.369 27 M HN 0.358 nan 8.290 nan 0.000 0.408 28 L N -0.173 121.063 121.223 0.020 0.000 2.291 28 L HA -0.161 4.179 4.340 -0.000 0.000 0.214 28 L C 2.172 179.059 176.870 0.029 0.000 1.120 28 L CA 0.559 55.427 54.840 0.046 0.000 0.799 28 L CB -0.047 42.092 42.059 0.134 0.000 0.925 28 L HN 0.270 nan 8.230 nan 0.000 0.446 29 L N -0.844 120.398 121.223 0.031 0.000 1.993 29 L HA -0.251 4.089 4.340 -0.000 0.000 0.206 29 L C 2.446 179.263 176.870 -0.089 0.000 1.074 29 L CA 1.166 55.993 54.840 -0.023 0.000 0.746 29 L CB -0.568 41.507 42.059 0.027 0.000 0.896 29 L HN 0.179 nan 8.230 nan 0.000 0.435 30 L N -0.809 120.333 121.223 -0.134 0.000 1.991 30 L HA -0.343 3.997 4.340 -0.000 0.000 0.221 30 L C 2.848 179.568 176.870 -0.250 0.000 1.079 30 L CA 1.670 56.442 54.840 -0.114 0.000 0.778 30 L CB -0.707 41.262 42.059 -0.151 0.000 0.893 30 L HN 0.270 nan 8.230 nan 0.000 0.437 31 S N -1.226 114.355 115.700 -0.198 0.000 2.365 31 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 31 S C 1.976 176.489 174.600 -0.145 0.000 1.039 31 S CA 2.166 60.254 58.200 -0.185 0.000 1.033 31 S CB -0.215 62.916 63.200 -0.115 0.000 0.887 31 S HN 0.462 nan 8.310 nan 0.000 0.447 32 T N 2.799 117.289 114.554 -0.107 0.000 2.737 32 T HA 0.004 4.354 4.350 -0.000 0.000 0.265 32 T C 1.741 176.382 174.700 -0.098 0.000 1.038 32 T CA 1.017 63.070 62.100 -0.079 0.000 1.144 32 T CB -0.299 68.529 68.868 -0.066 0.000 0.866 32 T HN 0.134 nan 8.240 nan 0.000 0.434 33 L N 0.496 121.644 121.223 -0.126 0.000 1.963 33 L HA -0.147 4.193 4.340 -0.000 0.000 0.220 33 L C 2.192 178.953 176.870 -0.180 0.000 1.076 33 L CA 2.108 56.895 54.840 -0.088 0.000 0.772 33 L CB -1.695 40.368 42.059 0.007 0.000 0.892 33 L HN 0.389 nan 8.230 nan 0.000 0.435 34 Y N 0.878 120.717 120.300 -0.768 0.000 2.139 34 Y HA -0.339 4.211 4.550 -0.000 0.000 0.282 34 Y C 2.765 178.480 175.900 -0.307 0.000 1.179 34 Y CA 2.160 59.751 58.100 -0.849 0.000 1.161 34 Y CB -0.227 37.476 38.460 -1.261 0.000 0.970 34 Y HN 0.176 nan 8.280 nan 0.000 0.511 35 S N 0.528 116.171 115.700 -0.096 0.000 2.465 35 S HA -0.167 4.303 4.470 -0.000 0.000 0.241 35 S C 1.821 176.346 174.600 -0.124 0.000 1.000 35 S CA 1.356 59.500 58.200 -0.093 0.000 0.964 35 S CB -0.396 62.794 63.200 -0.017 0.000 0.763 35 S HN 0.448 nan 8.310 nan 0.000 0.512 36 L N 0.419 121.583 121.223 -0.099 0.000 2.013 36 L HA 0.104 4.443 4.340 -0.000 0.000 0.204 36 L C 0.922 177.744 176.870 -0.079 0.000 1.081 36 L CA 0.818 55.633 54.840 -0.043 0.000 0.751 36 L CB -0.136 41.956 42.059 0.054 0.000 0.901 36 L HN 0.185 nan 8.230 nan 0.000 0.440 37 D N -0.431 119.919 120.400 -0.082 0.000 2.438 37 D HA 0.309 4.949 4.640 -0.000 0.000 0.257 37 D C 0.572 176.777 176.300 -0.158 0.000 1.148 37 D CA -0.027 53.921 54.000 -0.086 0.000 0.902 37 D CB 1.877 42.674 40.800 -0.006 0.000 1.062 37 D HN 0.132 nan 8.370 nan 0.000 0.518 38 A N 3.347 125.976 122.820 -0.319 0.000 1.972 38 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 38 A C 1.892 179.449 177.584 -0.044 0.000 1.169 38 A CA 1.146 52.915 52.037 -0.445 0.000 0.635 38 A CB -0.113 18.524 19.000 -0.604 0.000 0.810 38 A HN 0.476 nan 8.150 nan 0.000 0.446 39 Q N -0.515 119.271 119.800 -0.022 0.000 2.083 39 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 39 Q C 2.306 178.342 176.000 0.061 0.000 0.969 39 Q CA 1.685 57.513 55.803 0.041 0.000 0.838 39 Q CB -0.549 28.199 28.738 0.016 0.000 0.900 39 Q HN 0.606 nan 8.270 nan 0.000 0.436 40 A N -0.421 122.429 122.820 0.049 0.000 2.014 40 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 40 A C 1.904 179.531 177.584 0.071 0.000 1.163 40 A CA 0.740 52.808 52.037 0.051 0.000 0.652 40 A CB -0.670 18.356 19.000 0.043 0.000 0.808 40 A HN 0.379 nan 8.150 nan 0.000 0.449 41 F N 1.161 121.089 119.950 -0.037 0.000 2.051 41 F HA -0.061 4.465 4.527 -0.000 0.000 0.296 41 F C 2.575 178.331 175.800 -0.074 0.000 1.122 41 F CA 1.239 59.196 58.000 -0.072 0.000 1.201 41 F CB -0.722 38.235 39.000 -0.071 0.000 0.978 41 F HN 0.251 nan 8.300 nan 0.000 0.472 42 A N 0.270 123.166 122.820 0.126 0.000 1.884 42 A HA -0.297 4.022 4.320 -0.000 0.000 0.219 42 A C 2.095 179.679 177.584 -0.000 0.000 1.197 42 A CA 2.307 54.419 52.037 0.125 0.000 0.637 42 A CB -1.157 17.997 19.000 0.257 0.000 0.827 42 A HN 0.625 nan 8.150 nan 0.000 0.450 43 E N -0.438 119.766 120.200 0.007 0.000 2.204 43 E HA -0.022 4.327 4.350 -0.000 0.000 0.194 43 E C 2.246 178.825 176.600 -0.034 0.000 0.989 43 E CA 0.691 57.091 56.400 -0.000 0.000 0.824 43 E CB -0.295 29.411 29.700 0.009 0.000 0.756 43 E HN 0.650 nan 8.360 nan 0.000 0.477 44 A N 0.972 123.733 122.820 -0.098 0.000 1.902 44 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 44 A C 2.377 179.901 177.584 -0.101 0.000 1.181 44 A CA 1.853 53.832 52.037 -0.096 0.000 0.623 44 A CB -0.863 18.032 19.000 -0.175 0.000 0.818 44 A HN 0.160 nan 8.150 nan 0.000 0.443 45 T N -0.046 114.296 114.554 -0.354 0.000 2.674 45 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 45 T C 1.740 176.363 174.700 -0.127 0.000 1.039 45 T CA 1.767 63.597 62.100 -0.451 0.000 1.150 45 T CB -0.351 68.120 68.868 -0.662 0.000 0.864 45 T HN 0.695 nan 8.240 nan 0.000 0.427 46 E N 1.282 121.471 120.200 -0.018 0.000 2.169 46 E HA -0.163 4.187 4.350 -0.000 0.000 0.202 46 E C 2.310 178.977 176.600 0.112 0.000 1.016 46 E CA 1.684 58.125 56.400 0.069 0.000 0.817 46 E CB -0.254 29.486 29.700 0.067 0.000 0.736 46 E HN 0.545 nan 8.360 nan 0.000 0.462 47 S N 0.398 116.157 115.700 0.098 0.000 2.515 47 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 47 S C 0.705 175.180 174.600 -0.208 0.000 0.987 47 S CA -0.017 58.242 58.200 0.097 0.000 0.936 47 S CB 0.040 63.392 63.200 0.253 0.000 0.766 47 S HN 0.045 nan 8.310 nan 0.000 0.528 48 L N 4.678 125.723 121.223 -0.297 0.000 2.261 48 L HA 0.416 4.756 4.340 -0.000 0.000 0.289 48 L C -0.168 176.551 176.870 -0.252 0.000 1.059 48 L CA -0.055 54.500 54.840 -0.475 0.000 0.816 48 L CB -0.230 41.576 42.059 -0.420 0.000 1.191 48 L HN 0.425 nan 8.230 nan 0.000 0.431 49 H N 1.799 120.674 119.070 -0.325 0.000 2.950 49 H HA 0.542 5.098 4.556 -0.000 0.000 0.307 49 H C -0.515 174.242 175.328 -0.951 0.000 1.403 49 H CA -0.739 54.812 56.048 -0.828 0.000 1.145 49 H CB 0.684 30.213 29.762 -0.389 0.000 1.844 49 H HN 0.573 nan 8.280 nan 0.000 0.515 50 G N -0.198 108.062 108.800 -0.899 0.000 2.510 50 G HA2 0.194 4.154 3.960 -0.000 0.000 0.280 50 G HA3 0.194 4.154 3.960 -0.000 0.000 0.280 50 G C 0.740 175.621 174.900 -0.032 0.000 1.386 50 G CA -0.499 44.420 45.100 -0.302 0.000 1.047 50 G HN 0.669 nan 8.290 nan 0.000 0.527 51 R N -1.542 118.964 120.500 0.009 0.000 2.062 51 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 51 R C 2.175 178.466 176.300 -0.014 0.000 1.128 51 R CA 2.113 58.224 56.100 0.017 0.000 0.960 51 R CB -0.305 30.009 30.300 0.022 0.000 0.855 51 R HN 0.591 nan 8.270 nan 0.000 0.432 52 T N -2.372 112.173 114.554 -0.014 0.000 3.016 52 T HA 0.294 4.644 4.350 -0.000 0.000 0.271 52 T C 0.346 175.036 174.700 -0.017 0.000 0.968 52 T CA -0.577 61.511 62.100 -0.021 0.000 0.891 52 T CB 0.457 69.324 68.868 -0.002 0.000 1.149 52 T HN 0.042 nan 8.240 nan 0.000 0.524 53 R N 0.576 121.071 120.500 -0.008 0.000 2.643 53 R HA 0.758 5.098 4.340 -0.000 0.000 0.272 53 R C -1.007 175.285 176.300 -0.014 0.000 0.995 53 R CA -0.757 55.366 56.100 0.039 0.000 1.032 53 R CB 2.075 32.479 30.300 0.173 0.000 1.126 53 R HN 0.079 nan 8.270 nan 0.000 0.505 54 V N 2.402 122.350 119.914 0.056 0.000 2.612 54 V HA 0.137 4.257 4.120 -0.000 0.000 0.301 54 V C -0.040 176.213 176.094 0.264 0.000 1.046 54 V CA -0.206 62.133 62.300 0.064 0.000 0.946 54 V CB 1.315 33.186 31.823 0.080 0.000 1.003 54 V HN 0.691 nan 8.190 nan 0.000 0.459 55 Y N 2.137 122.515 120.300 0.129 0.000 2.284 55 Y HA 0.366 4.916 4.550 -0.000 0.000 0.293 55 Y C 0.768 176.665 175.900 -0.004 0.000 1.140 55 Y CA -0.139 57.988 58.100 0.045 0.000 1.153 55 Y CB -0.309 38.215 38.460 0.106 0.000 1.114 55 Y HN 0.425 nan 8.280 nan 0.000 0.521 56 F N -0.783 119.350 119.950 0.306 0.000 2.450 56 F HA 0.657 5.184 4.527 -0.000 0.000 0.328 56 F C 0.243 176.194 175.800 0.252 0.000 1.068 56 F CA -0.731 57.443 58.000 0.290 0.000 1.007 56 F CB 1.250 40.427 39.000 0.295 0.000 1.251 56 F HN -0.088 nan 8.300 nan 0.000 0.492 57 A N -0.022 123.080 122.820 0.471 0.000 2.567 57 A HA 0.651 4.970 4.320 -0.000 0.000 0.291 57 A C -0.686 176.990 177.584 0.153 0.000 1.048 57 A CA -0.171 52.010 52.037 0.240 0.000 0.661 57 A CB 0.330 19.428 19.000 0.163 0.000 1.288 57 A HN 1.006 nan 8.150 nan 0.000 0.424 58 A N 0.196 123.030 122.820 0.023 0.000 2.275 58 A HA 0.500 4.820 4.320 -0.000 0.000 0.212 58 A C 0.282 177.880 177.584 0.024 0.000 1.201 58 A CA 1.152 53.184 52.037 -0.007 0.000 0.843 58 A CB -0.434 18.522 19.000 -0.073 0.000 0.873 58 A HN 1.010 nan 8.150 nan 0.000 0.492 59 D N -2.318 118.004 120.400 -0.129 0.000 2.623 59 D HA 0.061 4.701 4.640 -0.000 0.000 0.241 59 D C 0.265 176.030 176.300 -0.892 0.000 1.241 59 D CA -0.249 53.433 54.000 -0.530 0.000 0.788 59 D CB 0.456 41.068 40.800 -0.313 0.000 1.413 59 D HN 0.016 nan 8.370 nan 0.000 0.429 60 E N 0.272 119.489 120.200 -1.638 0.000 2.097 60 E HA -0.315 4.035 4.350 -0.000 0.000 0.196 60 E C 1.501 177.803 176.600 -0.495 0.000 1.000 60 E CA 1.955 57.595 56.400 -1.266 0.000 0.804 60 E CB 0.174 29.059 29.700 -1.359 0.000 0.740 60 E HN 0.369 nan 8.360 nan 0.000 0.454 61 Q N -0.197 119.371 119.800 -0.387 0.000 2.046 61 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 61 Q C 2.184 178.102 176.000 -0.136 0.000 0.975 61 Q CA 2.242 57.923 55.803 -0.204 0.000 0.836 61 Q CB -0.396 28.246 28.738 -0.160 0.000 0.896 61 Q HN 0.297 nan 8.270 nan 0.000 0.428 62 T N 0.890 115.365 114.554 -0.133 0.000 2.714 62 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 62 T C 1.608 176.286 174.700 -0.037 0.000 1.036 62 T CA 1.418 63.477 62.100 -0.067 0.000 1.148 62 T CB -0.300 68.544 68.868 -0.040 0.000 0.856 62 T HN 0.183 nan 8.240 nan 0.000 0.462 63 L N -0.226 120.972 121.223 -0.042 0.000 2.068 63 L HA 0.068 4.408 4.340 -0.000 0.000 0.204 63 L C 2.494 179.365 176.870 0.001 0.000 1.076 63 L CA 0.834 55.680 54.840 0.011 0.000 0.753 63 L CB -0.576 41.515 42.059 0.053 0.000 0.910 63 L HN 0.188 nan 8.230 nan 0.000 0.439 64 L N -0.199 121.005 121.223 -0.032 0.000 2.081 64 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 64 L C 2.755 179.615 176.870 -0.017 0.000 1.080 64 L CA 1.206 56.032 54.840 -0.023 0.000 0.754 64 L CB -0.509 41.524 42.059 -0.044 0.000 0.893 64 L HN 0.236 nan 8.230 nan 0.000 0.433 65 K N 0.446 120.831 120.400 -0.026 0.000 1.964 65 K HA -0.075 4.245 4.320 -0.000 0.000 0.218 65 K C 0.633 177.227 176.600 -0.010 0.000 1.043 65 K CA 0.923 57.198 56.287 -0.021 0.000 0.966 65 K CB -1.144 31.340 32.500 -0.027 0.000 0.739 65 K HN 0.296 nan 8.250 nan 0.000 0.443 66 N N 0.425 119.121 118.700 -0.007 0.000 2.454 66 N HA 0.260 5.000 4.740 -0.000 0.000 0.254 66 N C 0.111 175.628 175.510 0.013 0.000 1.228 66 N CA 0.964 54.013 53.050 -0.002 0.000 0.900 66 N CB 0.252 38.735 38.487 -0.006 0.000 1.089 66 N HN 0.449 nan 8.380 nan 0.000 0.449 67 G N 1.006 109.814 108.800 0.014 0.000 3.116 67 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.685 67 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.685 67 G C 0.477 175.390 174.900 0.022 0.000 1.327 67 G CA -0.005 45.111 45.100 0.027 0.000 1.107 67 G HN 0.804 nan 8.290 nan 0.000 0.591 68 N N 0.814 119.526 118.700 0.020 0.000 2.607 68 N HA 0.019 4.759 4.740 -0.000 0.000 0.207 68 N C 0.522 176.041 175.510 0.014 0.000 1.040 68 N CA 0.442 53.501 53.050 0.014 0.000 0.947 68 N CB 0.088 38.580 38.487 0.008 0.000 1.293 68 N HN 0.621 nan 8.380 nan 0.000 0.446 69 Q N 1.319 121.127 119.800 0.014 0.000 2.243 69 Q HA 0.409 4.749 4.340 -0.000 0.000 0.252 69 Q C -0.298 175.711 176.000 0.015 0.000 0.909 69 Q CA 0.121 55.931 55.803 0.013 0.000 0.922 69 Q CB 1.620 30.363 28.738 0.009 0.000 1.215 69 Q HN 0.563 nan 8.270 nan 0.000 0.427 70 T N -0.888 113.676 114.554 0.017 0.000 2.830 70 T HA 0.454 4.804 4.350 -0.000 0.000 0.322 70 T C -0.594 174.114 174.700 0.015 0.000 1.501 70 T CA -1.026 61.084 62.100 0.017 0.000 1.036 70 T CB 1.357 70.247 68.868 0.036 0.000 1.379 70 T HN 0.257 nan 8.240 nan 0.000 0.493 71 K N 1.720 122.122 120.400 0.003 0.000 2.682 71 K HA 0.330 4.650 4.320 -0.000 0.000 0.189 71 K C -2.892 173.714 176.600 0.010 0.000 1.062 71 K CA -1.938 54.356 56.287 0.011 0.000 0.997 71 K CB 0.960 33.463 32.500 0.004 0.000 1.405 71 K HN 0.429 nan 8.250 nan 0.000 0.588 72 P HA -0.163 nan 4.420 nan 0.000 0.241 72 P C -0.494 176.815 177.300 0.016 0.000 1.093 72 P CA 0.842 64.032 63.100 0.150 0.000 0.843 72 P CB 0.058 31.882 31.700 0.206 0.000 0.760 73 K N 2.479 122.783 120.400 -0.161 0.000 2.159 73 K HA 0.212 4.532 4.320 -0.000 0.000 0.266 73 K C 1.282 177.389 176.600 -0.821 0.000 0.975 73 K CA -0.546 55.328 56.287 -0.688 0.000 0.865 73 K CB 0.475 32.718 32.500 -0.428 0.000 1.087 73 K HN 0.422 nan 8.250 nan 0.000 0.446 74 H N 0.211 118.923 119.070 -0.595 0.000 2.272 74 H HA -0.168 4.388 4.556 -0.000 0.000 0.289 74 H C 0.024 174.443 175.328 -1.514 0.000 1.100 74 H CA 1.437 56.653 56.048 -1.387 0.000 1.209 74 H CB -0.455 28.948 29.762 -0.599 0.000 1.348 74 H HN 0.156 nan 8.280 nan 0.000 0.481 75 V N -3.104 116.412 119.914 -0.664 0.000 2.963 75 V HA 0.086 4.206 4.120 -0.000 0.000 0.272 75 V C -2.225 173.698 176.094 -0.286 0.000 1.559 75 V CA -1.282 60.684 62.300 -0.557 0.000 0.959 75 V CB 2.118 33.744 31.823 -0.328 0.000 1.202 75 V HN -0.093 nan 8.190 nan 0.000 0.447 76 P HA 0.122 nan 4.420 nan 0.000 0.210 76 P C 1.063 178.280 177.300 -0.137 0.000 1.191 76 P CA 2.597 65.593 63.100 -0.172 0.000 0.917 76 P CB 0.256 31.848 31.700 -0.180 0.000 0.778 77 G N -3.494 105.220 108.800 -0.143 0.000 4.260 77 G HA2 0.101 4.061 3.960 -0.000 0.000 0.204 77 G HA3 0.101 4.061 3.960 -0.000 0.000 0.204 77 G C 0.188 175.021 174.900 -0.111 0.000 0.952 77 G CA 0.505 45.546 45.100 -0.099 0.000 0.815 77 G HN 0.460 nan 8.290 nan 0.000 0.465 78 T N -2.434 111.998 114.554 -0.204 0.000 2.598 78 T HA 0.705 5.054 4.350 -0.000 0.000 0.254 78 T C -2.525 172.051 174.700 -0.208 0.000 0.889 78 T CA -0.842 61.047 62.100 -0.352 0.000 1.091 78 T CB 2.046 70.412 68.868 -0.837 0.000 1.437 78 T HN -0.121 nan 8.240 nan 0.000 0.542 79 P HA 0.355 nan 4.420 nan 0.000 0.262 79 P C -1.234 176.045 177.300 -0.036 0.000 1.651 79 P CA -0.238 62.834 63.100 -0.047 0.000 1.119 79 P CB -0.272 31.398 31.700 -0.051 0.000 1.552 80 Y N -0.740 119.533 120.300 -0.046 0.000 2.631 80 Y HA 0.565 5.115 4.550 -0.000 0.000 0.328 80 Y C 0.086 176.072 175.900 0.143 0.000 1.118 80 Y CA -0.514 57.689 58.100 0.172 0.000 1.206 80 Y CB 0.805 39.449 38.460 0.305 0.000 1.337 80 Y HN -0.101 nan 8.280 nan 0.000 0.515 81 W N 0.238 121.701 121.300 0.272 0.000 2.819 81 W HA 0.722 5.382 4.660 -0.000 0.000 0.337 81 W C -1.424 175.140 176.519 0.075 0.000 1.077 81 W CA -0.798 56.617 57.345 0.118 0.000 1.226 81 W CB 1.613 31.100 29.460 0.044 0.000 1.419 81 W HN 0.205 nan 8.180 nan 0.000 0.502 82 V N 3.233 123.186 119.914 0.064 0.000 3.074 82 V HA 0.519 4.639 4.120 -0.000 0.000 0.314 82 V C -0.111 175.940 176.094 -0.071 0.000 1.117 82 V CA -1.345 60.853 62.300 -0.169 0.000 1.014 82 V CB 1.457 33.041 31.823 -0.398 0.000 1.057 82 V HN 0.210 nan 8.190 nan 0.000 0.438 83 I N 1.394 121.888 120.570 -0.127 0.000 2.779 83 I HA 0.353 4.523 4.170 -0.000 0.000 0.285 83 I C 1.169 177.236 176.117 -0.083 0.000 1.134 83 I CA 0.613 61.871 61.300 -0.071 0.000 1.398 83 I CB 0.978 38.919 38.000 -0.100 0.000 1.404 83 I HN 0.890 nan 8.210 nan 0.000 0.587 84 T N 1.932 116.445 114.554 -0.068 0.000 3.010 84 T HA 0.045 4.395 4.350 -0.000 0.000 0.253 84 T C 0.877 175.518 174.700 -0.099 0.000 0.939 84 T CA -0.198 61.860 62.100 -0.070 0.000 0.910 84 T CB -0.018 68.828 68.868 -0.036 0.000 1.226 84 T HN 0.575 nan 8.240 nan 0.000 0.508 85 N N 3.675 122.332 118.700 -0.072 0.000 2.543 85 N HA 0.037 4.777 4.740 -0.000 0.000 0.289 85 N C -0.895 174.559 175.510 -0.093 0.000 1.223 85 N CA 0.610 53.623 53.050 -0.062 0.000 1.080 85 N CB 0.055 38.525 38.487 -0.029 0.000 1.450 85 N HN 0.443 nan 8.380 nan 0.000 0.501 86 T N -0.356 114.120 114.554 -0.130 0.000 3.012 86 T HA 0.202 4.552 4.350 -0.000 0.000 0.330 86 T C -0.390 174.213 174.700 -0.161 0.000 1.321 86 T CA -1.175 60.828 62.100 -0.161 0.000 1.067 86 T CB 0.992 69.702 68.868 -0.262 0.000 1.235 86 T HN 0.430 nan 8.240 nan 0.000 0.479 87 N N 0.975 119.598 118.700 -0.128 0.000 2.317 87 N HA 0.247 4.987 4.740 -0.000 0.000 0.245 87 N C 1.181 176.602 175.510 -0.148 0.000 1.294 87 N CA -0.036 52.947 53.050 -0.113 0.000 0.924 87 N CB -0.420 38.022 38.487 -0.075 0.000 1.186 87 N HN 0.575 nan 8.380 nan 0.000 0.495 88 T N -1.279 113.203 114.554 -0.119 0.000 2.881 88 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 88 T C 1.717 176.343 174.700 -0.122 0.000 1.068 88 T CA 1.454 63.475 62.100 -0.131 0.000 1.131 88 T CB -0.945 67.872 68.868 -0.086 0.000 0.871 88 T HN 0.719 nan 8.240 nan 0.000 0.479 89 G N 1.530 110.276 108.800 -0.090 0.000 2.480 89 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 89 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 89 G C 1.535 176.387 174.900 -0.080 0.000 1.200 89 G CA 0.916 45.977 45.100 -0.064 0.000 0.782 89 G HN 0.424 nan 8.290 nan 0.000 0.554 90 R N 0.449 120.884 120.500 -0.108 0.000 2.120 90 R HA -0.007 4.333 4.340 -0.000 0.000 0.234 90 R C 2.441 178.622 176.300 -0.199 0.000 1.123 90 R CA 1.606 57.631 56.100 -0.126 0.000 0.975 90 R CB -0.222 29.991 30.300 -0.146 0.000 0.866 90 R HN 0.367 nan 8.270 nan 0.000 0.446 91 K N -0.499 119.716 120.400 -0.308 0.000 2.147 91 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 91 K C 1.828 178.284 176.600 -0.240 0.000 1.049 91 K CA 1.453 57.394 56.287 -0.576 0.000 0.936 91 K CB -0.135 31.952 32.500 -0.689 0.000 0.722 91 K HN 0.227 nan 8.250 nan 0.000 0.446 92 C N 0.155 119.386 119.300 -0.116 0.000 2.667 92 C HA -0.116 4.344 4.460 -0.000 0.000 0.287 92 C C 2.898 177.918 174.990 0.050 0.000 1.256 92 C CA 1.504 60.519 59.018 -0.005 0.000 1.738 92 C CB -0.931 26.803 27.740 -0.009 0.000 2.113 92 C HN 0.732 nan 8.230 nan 0.000 0.470 93 S N 1.009 116.730 115.700 0.035 0.000 2.423 93 S HA -0.259 4.211 4.470 -0.000 0.000 0.238 93 S C 1.562 176.240 174.600 0.130 0.000 1.028 93 S CA 2.108 60.356 58.200 0.079 0.000 1.000 93 S CB -0.767 62.474 63.200 0.068 0.000 0.797 93 S HN 0.661 nan 8.310 nan 0.000 0.487 94 M N 0.404 120.076 119.600 0.121 0.000 2.296 94 M HA 0.039 4.519 4.480 -0.000 0.000 0.265 94 M C 1.820 178.288 176.300 0.281 0.000 1.064 94 M CA 1.046 56.477 55.300 0.218 0.000 1.109 94 M CB -0.518 32.235 32.600 0.255 0.000 1.396 94 M HN 0.296 nan 8.290 nan 0.000 0.430 95 I N 0.199 120.924 120.570 0.258 0.000 2.277 95 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 95 I C 2.217 178.415 176.117 0.135 0.000 1.094 95 I CA 1.357 62.779 61.300 0.203 0.000 1.393 95 I CB -1.099 37.018 38.000 0.195 0.000 1.078 95 I HN 0.375 nan 8.210 nan 0.000 0.417 96 E N 0.129 120.403 120.200 0.123 0.000 2.114 96 E HA -0.326 4.024 4.350 -0.000 0.000 0.199 96 E C 2.162 178.837 176.600 0.125 0.000 1.008 96 E CA 1.867 58.327 56.400 0.099 0.000 0.810 96 E CB -0.116 29.637 29.700 0.089 0.000 0.739 96 E HN 0.558 nan 8.360 nan 0.000 0.456 97 H N -0.195 118.909 119.070 0.056 0.000 2.307 97 H HA 0.009 4.565 4.556 -0.000 0.000 0.303 97 H C 2.070 177.408 175.328 0.016 0.000 1.073 97 H CA 1.718 57.788 56.048 0.038 0.000 1.338 97 H CB 0.003 29.794 29.762 0.048 0.000 1.389 97 H HN 0.085 nan 8.280 nan 0.000 0.503 98 I N 0.258 120.982 120.570 0.258 0.000 2.423 98 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 98 I C 2.159 178.328 176.117 0.087 0.000 1.151 98 I CA 1.191 62.555 61.300 0.107 0.000 1.421 98 I CB -0.273 37.734 38.000 0.012 0.000 1.079 98 I HN 0.493 nan 8.210 nan 0.000 0.431 99 M N -0.329 119.324 119.600 0.088 0.000 2.325 99 M HA -0.124 4.355 4.480 -0.000 0.000 0.265 99 M C 2.351 178.758 176.300 0.179 0.000 1.094 99 M CA 1.365 56.735 55.300 0.117 0.000 1.161 99 M CB -0.107 32.484 32.600 -0.014 0.000 1.358 99 M HN 0.177 nan 8.290 nan 0.000 0.446 100 Q N -0.463 119.378 119.800 0.068 0.000 2.002 100 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 100 Q C 2.075 178.074 176.000 -0.003 0.000 0.988 100 Q CA 2.065 57.884 55.803 0.028 0.000 0.843 100 Q CB -0.576 28.139 28.738 -0.038 0.000 0.908 100 Q HN 0.457 nan 8.270 nan 0.000 0.420 101 S N 0.236 115.884 115.700 -0.086 0.000 2.423 101 S HA -0.175 4.295 4.470 -0.000 0.000 0.238 101 S C 1.725 176.327 174.600 0.003 0.000 1.028 101 S CA 1.202 59.355 58.200 -0.080 0.000 1.000 101 S CB -0.108 63.012 63.200 -0.134 0.000 0.797 101 S HN 0.305 nan 8.310 nan 0.000 0.487 102 M N 0.585 120.241 119.600 0.094 0.000 2.563 102 M HA 0.181 4.661 4.480 -0.000 0.000 0.231 102 M C -0.214 176.093 176.300 0.012 0.000 1.136 102 M CA 0.213 55.589 55.300 0.127 0.000 1.026 102 M CB 0.166 32.958 32.600 0.320 0.000 1.597 102 M HN 0.217 nan 8.290 nan 0.000 0.495 103 Q N -1.001 118.801 119.800 0.003 0.000 2.470 103 Q HA -0.184 4.156 4.340 -0.000 0.000 0.290 103 Q C -1.163 174.709 176.000 -0.213 0.000 1.353 103 Q CA 0.918 56.668 55.803 -0.087 0.000 0.787 103 Q CB -2.659 25.999 28.738 -0.133 0.000 1.158 103 Q HN 0.360 nan 8.270 nan 0.000 0.426 104 F N 1.443 121.384 119.950 -0.015 0.000 2.399 104 F HA 0.457 4.984 4.527 -0.000 0.000 0.328 104 F C -1.320 174.473 175.800 -0.011 0.000 1.084 104 F CA -2.058 55.935 58.000 -0.011 0.000 1.053 104 F CB 0.643 39.641 39.000 -0.005 0.000 1.209 104 F HN -0.094 nan 8.300 nan 0.000 0.502 105 P HA 0.085 nan 4.420 nan 0.000 0.271 105 P C -0.085 177.267 177.300 0.087 0.000 1.220 105 P CA 0.032 63.176 63.100 0.073 0.000 0.768 105 P CB 1.147 32.875 31.700 0.047 0.000 0.848 106 A N 3.553 126.407 122.820 0.058 0.000 2.093 106 A HA -0.243 4.077 4.320 -0.000 0.000 0.222 106 A C 2.117 179.727 177.584 0.044 0.000 1.162 106 A CA 1.717 53.784 52.037 0.050 0.000 0.655 106 A CB -0.930 18.090 19.000 0.033 0.000 0.805 106 A HN 0.691 nan 8.150 nan 0.000 0.461 107 E N 0.326 120.551 120.200 0.042 0.000 2.031 107 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 107 E C 1.998 178.620 176.600 0.036 0.000 0.994 107 E CA 1.384 57.804 56.400 0.033 0.000 0.800 107 E CB -0.485 29.233 29.700 0.029 0.000 0.752 107 E HN 0.608 nan 8.360 nan 0.000 0.447 108 L N 0.715 121.971 121.223 0.054 0.000 1.956 108 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 108 L C 2.878 179.761 176.870 0.021 0.000 1.073 108 L CA 1.805 56.675 54.840 0.049 0.000 0.762 108 L CB -0.511 41.615 42.059 0.112 0.000 0.889 108 L HN 0.257 nan 8.230 nan 0.000 0.433 109 I N 0.136 120.728 120.570 0.037 0.000 2.121 109 I HA -0.419 3.750 4.170 -0.000 0.000 0.243 109 I C 2.564 178.691 176.117 0.016 0.000 1.047 109 I CA 2.330 63.641 61.300 0.018 0.000 1.308 109 I CB -0.740 37.286 38.000 0.045 0.000 1.015 109 I HN 0.512 nan 8.210 nan 0.000 0.410 110 E N 1.546 121.760 120.200 0.023 0.000 2.153 110 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 110 E C 1.988 178.597 176.600 0.015 0.000 0.988 110 E CA 1.014 57.425 56.400 0.019 0.000 0.811 110 E CB -0.288 29.424 29.700 0.019 0.000 0.746 110 E HN 0.512 nan 8.360 nan 0.000 0.466 111 K N 0.967 121.373 120.400 0.010 0.000 1.991 111 K HA -0.139 4.181 4.320 -0.000 0.000 0.212 111 K C 2.314 178.914 176.600 -0.000 0.000 1.049 111 K CA 1.812 58.102 56.287 0.005 0.000 0.932 111 K CB -0.307 32.191 32.500 -0.002 0.000 0.717 111 K HN 0.002 nan 8.250 nan 0.000 0.441 112 V N 1.685 121.587 119.914 -0.020 0.000 2.231 112 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 112 V C 2.680 178.782 176.094 0.012 0.000 1.054 112 V CA 2.095 64.373 62.300 -0.036 0.000 1.015 112 V CB -0.753 31.025 31.823 -0.075 0.000 0.638 112 V HN 0.655 nan 8.190 nan 0.000 0.444 113 C N 1.179 120.490 119.300 0.018 0.000 2.422 113 C HA 0.035 4.495 4.460 -0.000 0.000 0.286 113 C C 2.770 177.782 174.990 0.038 0.000 1.412 113 C CA 0.278 59.318 59.018 0.038 0.000 1.786 113 C CB -1.761 26.000 27.740 0.034 0.000 1.835 113 C HN 0.580 nan 8.230 nan 0.000 0.533 114 G N 0.686 109.505 108.800 0.031 0.000 2.422 114 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 114 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 114 G C 1.850 176.780 174.900 0.050 0.000 1.140 114 G CA 1.594 46.714 45.100 0.033 0.000 0.775 114 G HN 0.721 nan 8.290 nan 0.000 0.545 115 T N -1.213 113.387 114.554 0.077 0.000 3.088 115 T HA 0.303 4.653 4.350 -0.000 0.000 0.259 115 T C 1.352 176.143 174.700 0.151 0.000 1.122 115 T CA -0.358 61.821 62.100 0.132 0.000 1.095 115 T CB -0.052 68.944 68.868 0.213 0.000 0.930 115 T HN 0.145 nan 8.240 nan 0.000 0.508 116 I N 0.000 120.644 120.570 0.124 0.000 2.984 116 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 116 I CA 0.000 61.361 61.300 0.101 0.000 1.566 116 I CB 0.000 38.048 38.000 0.080 0.000 1.214 116 I HN 0.000 nan 8.210 nan 0.000 0.494