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 1f7p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 2 I N 3.663 124.197 120.570 -0.061 0.000 2.379 2 I HA 0.420 4.590 4.170 0.000 0.000 0.290 2 I C 0.079 176.159 176.117 -0.063 0.000 1.063 2 I CA -0.386 60.882 61.300 -0.053 0.000 1.351 2 I CB -0.125 37.852 38.000 -0.039 0.000 1.410 2 I HN 0.683 nan 8.210 nan 0.000 0.505 3 I N 2.973 123.505 120.570 -0.065 0.000 2.797 3 I HA 0.665 4.836 4.170 0.000 0.000 0.307 3 I C -0.390 175.699 176.117 -0.048 0.000 1.033 3 I CA -0.729 60.531 61.300 -0.066 0.000 1.071 3 I CB 2.546 40.495 38.000 -0.085 0.000 1.255 3 I HN 0.558 nan 8.210 nan 0.000 0.445 4 E N 3.009 123.184 120.200 -0.042 0.000 2.502 4 E HA 0.616 4.966 4.350 0.000 0.000 0.261 4 E C -0.663 175.922 176.600 -0.026 0.000 0.974 4 E CA -0.408 55.972 56.400 -0.033 0.000 0.795 4 E CB 1.205 30.885 29.700 -0.035 0.000 1.385 4 E HN 1.148 nan 8.360 nan 0.000 0.400 5 G N 2.395 111.182 108.800 -0.021 0.000 2.343 5 G HA2 -0.033 3.927 3.960 0.000 0.000 0.289 5 G HA3 -0.033 3.927 3.960 0.000 0.000 0.289 5 G C -0.496 174.397 174.900 -0.011 0.000 1.295 5 G CA -0.364 44.727 45.100 -0.014 0.000 0.869 5 G HN 0.367 nan 8.290 nan 0.000 0.522 6 D N -0.782 119.615 120.400 -0.004 0.000 2.469 6 D HA 0.107 4.747 4.640 0.000 0.000 0.240 6 D C 2.254 178.556 176.300 0.003 0.000 1.087 6 D CA 0.868 54.867 54.000 -0.001 0.000 0.876 6 D CB 0.477 41.278 40.800 0.002 0.000 1.160 6 D HN 0.617 nan 8.370 nan 0.000 0.497 7 G N 1.382 110.185 108.800 0.005 0.000 2.843 7 G HA2 0.013 3.973 3.960 0.000 0.000 0.205 7 G HA3 0.013 3.973 3.960 0.000 0.000 0.205 7 G C 0.641 175.549 174.900 0.013 0.000 1.160 7 G CA 0.323 45.429 45.100 0.011 0.000 0.819 7 G HN 0.243 nan 8.290 nan 0.000 0.516 8 I N -0.664 119.911 120.570 0.008 0.000 2.865 8 I HA 0.591 4.761 4.170 0.000 0.000 0.302 8 I C -1.333 174.805 176.117 0.034 0.000 1.140 8 I CA -1.389 59.921 61.300 0.017 0.000 1.021 8 I CB 2.219 40.204 38.000 -0.025 0.000 1.233 8 I HN -0.183 nan 8.210 nan 0.000 0.427 9 L N 5.141 126.412 121.223 0.079 0.000 2.386 9 L HA 0.515 4.855 4.340 0.000 0.000 0.271 9 L C -0.528 176.446 176.870 0.173 0.000 0.993 9 L CA -0.980 53.914 54.840 0.090 0.000 0.819 9 L CB 1.621 43.717 42.059 0.062 0.000 1.294 9 L HN 0.506 nan 8.230 nan 0.000 0.414 10 D N 2.477 122.960 120.400 0.138 0.000 2.390 10 D HA 0.084 4.724 4.640 0.000 0.000 0.236 10 D C -0.251 176.108 176.300 0.098 0.000 1.189 10 D CA 0.550 54.655 54.000 0.176 0.000 0.887 10 D CB 1.098 41.953 40.800 0.091 0.000 1.198 10 D HN 0.500 nan 8.370 nan 0.000 0.444 11 K N 0.488 120.895 120.400 0.011 0.000 2.340 11 K HA 0.488 4.809 4.320 0.000 0.000 0.244 11 K C -0.106 176.427 176.600 -0.113 0.000 0.973 11 K CA -1.002 55.196 56.287 -0.148 0.000 0.828 11 K CB 2.045 34.265 32.500 -0.466 0.000 1.226 11 K HN 0.109 nan 8.250 nan 0.000 0.437 12 R N 0.534 120.971 120.500 -0.105 0.000 2.707 12 R HA 0.028 4.368 4.340 0.000 0.000 0.270 12 R C 1.221 177.463 176.300 -0.097 0.000 1.083 12 R CA 0.396 56.451 56.100 -0.076 0.000 1.182 12 R CB 0.893 31.156 30.300 -0.062 0.000 1.084 12 R HN 1.029 nan 8.270 nan 0.000 0.528 13 S N 0.147 115.806 115.700 -0.069 0.000 2.461 13 S HA -0.097 4.373 4.470 0.000 0.000 0.228 13 S C 1.119 175.676 174.600 -0.072 0.000 1.005 13 S CA 0.672 58.830 58.200 -0.069 0.000 0.942 13 S CB 0.027 63.201 63.200 -0.044 0.000 0.776 13 S HN 0.683 nan 8.310 nan 0.000 0.514 14 E N 1.131 121.292 120.200 -0.064 0.000 2.476 14 E HA 0.137 4.488 4.350 0.000 0.000 0.191 14 E C -0.867 175.689 176.600 -0.072 0.000 1.064 14 E CA -0.064 56.301 56.400 -0.057 0.000 0.866 14 E CB -0.344 29.331 29.700 -0.042 0.000 0.952 14 E HN 0.383 nan 8.360 nan 0.000 0.492 15 D N 0.930 121.268 120.400 -0.103 0.000 2.193 15 D HA 0.343 4.983 4.640 0.000 0.000 0.244 15 D C 0.598 176.798 176.300 -0.166 0.000 1.064 15 D CA -0.129 53.794 54.000 -0.128 0.000 0.845 15 D CB 1.897 42.605 40.800 -0.153 0.000 1.148 15 D HN 0.054 nan 8.370 nan 0.000 0.464 16 A N 2.314 125.053 122.820 -0.136 0.000 1.930 16 A HA 0.299 4.619 4.320 0.000 0.000 0.217 16 A C 1.090 178.558 177.584 -0.193 0.000 1.175 16 A CA 1.371 53.327 52.037 -0.134 0.000 0.627 16 A CB -0.108 18.840 19.000 -0.086 0.000 0.815 16 A HN 0.538 nan 8.150 nan 0.000 0.443 17 G N -2.931 105.740 108.800 -0.215 0.000 2.694 17 G HA2 0.532 4.492 3.960 0.000 0.000 0.290 17 G HA3 0.532 4.492 3.960 0.000 0.000 0.290 17 G C -1.340 173.390 174.900 -0.283 0.000 1.386 17 G CA -0.724 44.235 45.100 -0.235 0.000 0.872 17 G HN 0.089 nan 8.290 nan 0.000 0.475 18 Y N 0.387 120.666 120.300 -0.035 0.000 2.308 18 Y HA 0.370 4.920 4.550 0.001 0.000 0.329 18 Y C 0.196 176.085 175.900 -0.019 0.000 1.111 18 Y CA -0.853 57.232 58.100 -0.026 0.000 1.179 18 Y CB 1.012 39.457 38.460 -0.026 0.000 1.201 18 Y HN 0.249 nan 8.280 nan 0.000 0.483 19 D N 2.870 123.346 120.400 0.127 0.000 2.389 19 D HA 0.284 4.924 4.640 0.000 0.000 0.247 19 D C -0.585 175.759 176.300 0.073 0.000 1.128 19 D CA 0.108 54.152 54.000 0.073 0.000 0.884 19 D CB 0.766 41.592 40.800 0.043 0.000 1.194 19 D HN 0.399 nan 8.370 nan 0.000 0.441 20 L N 2.382 123.636 121.223 0.052 0.000 2.329 20 L HA 0.477 4.817 4.340 0.000 0.000 0.279 20 L C -0.208 176.680 176.870 0.029 0.000 1.014 20 L CA -0.787 54.076 54.840 0.040 0.000 0.814 20 L CB 1.052 43.133 42.059 0.038 0.000 1.257 20 L HN 0.104 nan 8.230 nan 0.000 0.424 21 L N 1.974 123.212 121.223 0.024 0.000 2.322 21 L HA 0.717 5.057 4.340 0.000 0.000 0.269 21 L C 0.244 177.125 176.870 0.017 0.000 1.012 21 L CA -0.897 53.954 54.840 0.019 0.000 0.815 21 L CB 1.756 43.825 42.059 0.016 0.000 1.295 21 L HN 0.630 nan 8.230 nan 0.000 0.438 22 A N 0.720 123.548 122.820 0.014 0.000 2.409 22 A HA 0.528 4.848 4.320 0.000 0.000 0.267 22 A C 0.999 178.592 177.584 0.015 0.000 1.127 22 A CA 0.279 52.325 52.037 0.015 0.000 0.795 22 A CB 0.830 19.836 19.000 0.010 0.000 1.061 22 A HN 0.951 nan 8.150 nan 0.000 0.502 23 A N 3.196 126.027 122.820 0.019 0.000 1.883 23 A HA 0.020 4.340 4.320 0.000 0.000 0.217 23 A C 1.237 178.832 177.584 0.018 0.000 1.186 23 A CA 1.949 53.997 52.037 0.018 0.000 0.624 23 A CB -0.292 18.721 19.000 0.021 0.000 0.822 23 A HN 0.922 nan 8.150 nan 0.000 0.444 24 K N -0.947 119.466 120.400 0.022 0.000 2.263 24 K HA 0.595 4.915 4.320 0.000 0.000 0.249 24 K C -0.754 175.862 176.600 0.026 0.000 1.076 24 K CA -0.766 55.536 56.287 0.025 0.000 0.884 24 K CB 1.022 33.541 32.500 0.032 0.000 1.394 24 K HN 0.065 nan 8.250 nan 0.000 0.476 25 E N 1.225 121.446 120.200 0.035 0.000 2.289 25 E HA 0.266 4.616 4.350 0.000 0.000 0.278 25 E C -1.044 175.595 176.600 0.066 0.000 1.032 25 E CA -0.530 55.886 56.400 0.027 0.000 0.854 25 E CB 0.629 30.349 29.700 0.033 0.000 1.046 25 E HN 0.422 nan 8.360 nan 0.000 0.409 26 I N 4.058 124.645 120.570 0.027 0.000 2.498 26 I HA 0.230 4.401 4.170 0.000 0.000 0.290 26 I C -1.003 175.131 176.117 0.029 0.000 1.032 26 I CA -1.040 60.312 61.300 0.087 0.000 1.073 26 I CB 1.683 39.716 38.000 0.054 0.000 1.251 26 I HN 0.588 nan 8.210 nan 0.000 0.426 27 H N 5.979 125.052 119.070 0.007 0.000 2.552 27 H HA 0.514 5.070 4.556 0.001 0.000 0.311 27 H C -0.960 174.372 175.328 0.006 0.000 1.071 27 H CA -0.417 55.635 56.048 0.006 0.000 1.307 27 H CB 1.112 30.877 29.762 0.005 0.000 1.416 27 H HN 0.300 nan 8.280 nan 0.000 0.464 28 L N 4.651 125.926 121.223 0.087 0.000 2.301 28 L HA 0.264 4.604 4.340 0.000 0.000 0.278 28 L C -0.275 176.626 176.870 0.052 0.000 1.022 28 L CA -0.077 54.798 54.840 0.058 0.000 0.854 28 L CB 0.639 42.715 42.059 0.029 0.000 1.226 28 L HN 0.452 nan 8.230 nan 0.000 0.429 29 L N 4.372 125.627 121.223 0.054 0.000 2.482 29 L HA 0.161 4.502 4.340 0.000 0.000 0.273 29 L C -1.828 175.058 176.870 0.027 0.000 1.228 29 L CA -1.596 53.269 54.840 0.041 0.000 0.827 29 L CB 0.183 42.262 42.059 0.034 0.000 1.099 29 L HN 0.322 nan 8.230 nan 0.000 0.494 30 P HA 0.016 nan 4.420 nan 0.000 0.261 30 P C 0.562 177.870 177.300 0.014 0.000 1.203 30 P CA 0.979 64.088 63.100 0.016 0.000 0.767 30 P CB 0.496 32.205 31.700 0.014 0.000 0.785 31 G N 2.023 110.830 108.800 0.012 0.000 2.176 31 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 31 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 31 G C 0.209 175.117 174.900 0.012 0.000 0.979 31 G CA -0.234 44.873 45.100 0.011 0.000 0.641 31 G HN 0.564 nan 8.290 nan 0.000 0.530 32 E N -0.066 120.143 120.200 0.015 0.000 2.349 32 E HA 0.517 4.868 4.350 0.000 0.000 0.265 32 E C -0.211 176.399 176.600 0.016 0.000 1.064 32 E CA -0.481 55.929 56.400 0.017 0.000 0.886 32 E CB 1.118 30.832 29.700 0.022 0.000 1.036 32 E HN 0.148 nan 8.360 nan 0.000 0.413 33 V N 4.359 124.282 119.914 0.015 0.000 2.409 33 V HA 0.387 4.507 4.120 0.000 0.000 0.291 33 V C -0.247 175.857 176.094 0.016 0.000 1.020 33 V CA -0.616 61.693 62.300 0.014 0.000 0.848 33 V CB 1.470 33.300 31.823 0.011 0.000 0.990 33 V HN 0.613 nan 8.190 nan 0.000 0.430 34 K N 2.838 123.249 120.400 0.018 0.000 2.435 34 K HA 0.715 5.035 4.320 0.000 0.000 0.251 34 K C -1.433 175.179 176.600 0.020 0.000 0.954 34 K CA -0.893 55.407 56.287 0.021 0.000 0.820 34 K CB 2.958 35.475 32.500 0.028 0.000 1.292 34 K HN 0.383 nan 8.250 nan 0.000 0.436 35 V N 4.025 123.951 119.914 0.021 0.000 2.334 35 V HA 0.195 4.315 4.120 0.000 0.000 0.267 35 V C -0.020 176.090 176.094 0.026 0.000 1.040 35 V CA -0.788 61.525 62.300 0.021 0.000 0.866 35 V CB 0.449 32.285 31.823 0.022 0.000 1.019 35 V HN 0.537 nan 8.190 nan 0.000 0.468 36 I N 8.413 128.998 120.570 0.024 0.000 2.379 36 I HA 0.267 4.437 4.170 0.000 0.000 0.290 36 I C -1.735 174.399 176.117 0.029 0.000 1.063 36 I CA -2.818 58.497 61.300 0.026 0.000 1.351 36 I CB 0.639 38.652 38.000 0.021 0.000 1.410 36 I HN 0.370 nan 8.210 nan 0.000 0.505 37 P HA 0.133 nan 4.420 nan 0.000 0.271 37 P C 0.490 177.809 177.300 0.031 0.000 1.218 37 P CA -0.013 63.108 63.100 0.035 0.000 0.780 37 P CB 1.132 32.852 31.700 0.033 0.000 0.901 38 T N -2.732 111.843 114.554 0.035 0.000 2.955 38 T HA 0.275 4.625 4.350 0.000 0.000 0.251 38 T C 1.225 175.940 174.700 0.025 0.000 1.002 38 T CA 0.753 62.870 62.100 0.029 0.000 0.970 38 T CB -0.817 68.071 68.868 0.033 0.000 1.091 38 T HN 0.631 nan 8.240 nan 0.000 0.495 39 G N 1.402 110.218 108.800 0.028 0.000 2.198 39 G HA2 -0.105 3.856 3.960 0.000 0.000 0.257 39 G HA3 -0.105 3.856 3.960 0.000 0.000 0.257 39 G C 0.073 174.980 174.900 0.012 0.000 1.042 39 G CA 0.448 45.560 45.100 0.019 0.000 0.791 39 G HN 1.738 nan 8.290 nan 0.000 0.502 40 V N -3.843 116.082 119.914 0.017 0.000 2.789 40 V HA 0.922 5.043 4.120 0.000 0.000 0.311 40 V C -0.250 175.849 176.094 0.009 0.000 1.073 40 V CA -1.550 60.752 62.300 0.004 0.000 0.921 40 V CB 2.037 33.857 31.823 -0.005 0.000 1.009 40 V HN 0.266 nan 8.190 nan 0.000 0.426 41 K N 3.808 124.198 120.400 -0.016 0.000 2.267 41 K HA 0.811 5.131 4.320 0.000 0.000 0.246 41 K C -1.378 175.200 176.600 -0.036 0.000 0.954 41 K CA -0.766 55.501 56.287 -0.034 0.000 0.824 41 K CB 2.472 34.934 32.500 -0.063 0.000 1.167 41 K HN 0.697 nan 8.250 nan 0.000 0.431 42 L N 1.539 122.744 121.223 -0.031 0.000 2.327 42 L HA 0.554 4.894 4.340 0.000 0.000 0.258 42 L C -0.726 176.129 176.870 -0.026 0.000 1.024 42 L CA -0.919 53.905 54.840 -0.028 0.000 0.825 42 L CB 2.107 44.166 42.059 -0.000 0.000 1.386 42 L HN 0.585 nan 8.230 nan 0.000 0.417 43 M N 2.817 122.399 119.600 -0.029 0.000 2.389 43 M HA 0.397 4.877 4.480 0.000 0.000 0.206 43 M C -1.323 174.970 176.300 -0.011 0.000 0.976 43 M CA -0.332 54.957 55.300 -0.017 0.000 0.648 43 M CB 0.515 33.098 32.600 -0.027 0.000 1.474 43 M HN 0.361 nan 8.290 nan 0.000 0.398 44 L N 4.640 125.873 121.223 0.018 0.000 2.525 44 L HA 0.188 4.528 4.340 0.000 0.000 0.278 44 L C -1.561 175.336 176.870 0.045 0.000 1.218 44 L CA -1.322 53.535 54.840 0.029 0.000 0.878 44 L CB -0.183 41.934 42.059 0.096 0.000 1.127 44 L HN 0.369 nan 8.230 nan 0.000 0.492 45 P HA -0.028 nan 4.420 nan 0.000 0.269 45 P C -1.006 176.409 177.300 0.192 0.000 1.211 45 P CA -0.144 62.978 63.100 0.036 0.000 0.781 45 P CB 0.323 31.944 31.700 -0.133 0.000 0.877 46 K N 0.940 121.445 120.400 0.174 0.000 2.447 46 K HA 0.298 4.618 4.320 0.000 0.000 0.281 46 K C 1.317 178.062 176.600 0.241 0.000 1.031 46 K CA 0.597 56.985 56.287 0.168 0.000 1.019 46 K CB -0.471 32.092 32.500 0.104 0.000 0.918 46 K HN 0.827 nan 8.250 nan 0.000 0.476 47 G N 1.879 110.773 108.800 0.157 0.000 2.234 47 G HA2 -0.270 3.691 3.960 0.000 0.000 0.235 47 G HA3 -0.270 3.691 3.960 0.000 0.000 0.235 47 G C -0.485 174.398 174.900 -0.029 0.000 0.997 47 G CA -0.260 44.862 45.100 0.036 0.000 0.623 47 G HN 0.522 nan 8.290 nan 0.000 0.514 48 Y N 0.425 120.801 120.300 0.126 0.000 2.488 48 Y HA 0.731 5.281 4.550 0.000 0.000 0.325 48 Y C 0.703 176.744 175.900 0.237 0.000 1.204 48 Y CA -0.816 57.373 58.100 0.148 0.000 1.229 48 Y CB 0.849 39.336 38.460 0.045 0.000 1.274 48 Y HN 0.409 nan 8.280 nan 0.000 0.493 49 W N -0.462 120.955 121.300 0.194 0.000 3.031 49 W HA 0.784 5.444 4.660 -0.001 0.000 0.337 49 W C -1.012 175.579 176.519 0.120 0.000 1.187 49 W CA -2.083 55.335 57.345 0.122 0.000 1.166 49 W CB 1.396 30.899 29.460 0.072 0.000 1.437 49 W HN 0.783 nan 8.180 nan 0.000 0.551 50 G N 2.328 111.226 108.800 0.163 0.000 2.335 50 G HA2 0.496 4.456 3.960 0.000 0.000 0.316 50 G HA3 0.496 4.456 3.960 0.000 0.000 0.316 50 G C -1.892 172.984 174.900 -0.040 0.000 1.129 50 G CA -0.749 44.330 45.100 -0.034 0.000 0.899 50 G HN 0.485 nan 8.290 nan 0.000 0.448 51 L N 3.585 124.641 121.223 -0.279 0.000 2.282 51 L HA 0.636 4.976 4.340 0.000 0.000 0.288 51 L C -0.389 176.469 176.870 -0.020 0.000 1.033 51 L CA -0.713 54.043 54.840 -0.141 0.000 0.807 51 L CB 1.034 42.886 42.059 -0.346 0.000 1.209 51 L HN 0.418 nan 8.230 nan 0.000 0.423 52 I N 6.603 127.204 120.570 0.053 0.000 2.321 52 I HA 0.373 4.543 4.170 0.000 0.000 0.291 52 I C -0.503 175.638 176.117 0.041 0.000 0.998 52 I CA -0.274 61.051 61.300 0.042 0.000 1.227 52 I CB 1.231 39.259 38.000 0.046 0.000 1.368 52 I HN 0.539 nan 8.210 nan 0.000 0.466 53 I N 5.149 125.735 120.570 0.027 0.000 2.436 53 I HA 0.359 4.529 4.170 0.000 0.000 0.289 53 I C 0.839 176.967 176.117 0.020 0.000 1.010 53 I CA -0.495 60.819 61.300 0.024 0.000 1.098 53 I CB 1.905 39.913 38.000 0.014 0.000 1.266 53 I HN 0.607 nan 8.210 nan 0.000 0.434 54 G N 4.279 113.091 108.800 0.019 0.000 2.630 54 G HA2 0.083 4.043 3.960 0.000 0.000 0.236 54 G HA3 0.083 4.043 3.960 0.000 0.000 0.236 54 G C -0.270 174.637 174.900 0.011 0.000 1.248 54 G CA -0.256 44.853 45.100 0.016 0.000 0.844 54 G HN 0.486 nan 8.290 nan 0.000 0.588 55 K N 0.171 120.577 120.400 0.009 0.000 2.258 55 K HA 0.273 4.594 4.320 0.000 0.000 0.284 55 K C 1.672 178.274 176.600 0.004 0.000 1.051 55 K CA 0.409 56.700 56.287 0.006 0.000 0.923 55 K CB 1.113 33.617 32.500 0.006 0.000 1.046 55 K HN 0.519 nan 8.250 nan 0.000 0.474 56 S N 2.087 117.788 115.700 0.003 0.000 2.380 56 S HA -0.290 4.180 4.470 0.000 0.000 0.229 56 S C 1.666 176.267 174.600 0.001 0.000 1.050 56 S CA 2.033 60.234 58.200 0.002 0.000 1.100 56 S CB -0.716 62.484 63.200 0.000 0.000 0.984 56 S HN 0.606 nan 8.310 nan 0.000 0.434 57 S N 3.378 119.078 115.700 0.000 0.000 2.406 57 S HA -0.235 4.235 4.470 0.000 0.000 0.242 57 S C 1.931 176.530 174.600 -0.001 0.000 1.079 57 S CA 2.082 60.282 58.200 -0.001 0.000 1.133 57 S CB -1.177 62.022 63.200 -0.001 0.000 1.005 57 S HN 0.884 nan 8.310 nan 0.000 0.443 58 I N -0.441 120.130 120.570 0.000 0.000 3.291 58 I HA 0.225 4.395 4.170 0.000 0.000 0.279 58 I C 1.930 178.047 176.117 0.001 0.000 1.294 58 I CA 0.916 62.216 61.300 0.000 0.000 1.428 58 I CB -0.597 37.403 38.000 0.001 0.000 1.070 58 I HN 0.238 nan 8.210 nan 0.000 0.478 59 G N 0.742 109.543 108.800 0.002 0.000 2.539 59 G HA2 -0.054 3.906 3.960 0.000 0.000 0.215 59 G HA3 -0.054 3.906 3.960 0.000 0.000 0.215 59 G C 1.493 176.395 174.900 0.002 0.000 1.141 59 G CA 0.521 45.623 45.100 0.003 0.000 0.806 59 G HN 0.444 nan 8.290 nan 0.000 0.533 60 S N 0.357 116.058 115.700 0.001 0.000 2.489 60 S HA 0.049 4.519 4.470 0.000 0.000 0.228 60 S C 1.563 176.163 174.600 -0.001 0.000 0.995 60 S CA 0.425 58.625 58.200 0.000 0.000 0.934 60 S CB 0.100 63.300 63.200 -0.000 0.000 0.771 60 S HN 0.361 nan 8.310 nan 0.000 0.522 61 K N 1.068 121.467 120.400 -0.001 0.000 2.596 61 K HA 0.292 4.612 4.320 0.000 0.000 0.211 61 K C 0.964 177.563 176.600 -0.002 0.000 1.046 61 K CA 0.204 56.489 56.287 -0.003 0.000 1.202 61 K CB 0.140 32.636 32.500 -0.005 0.000 0.925 61 K HN 0.328 nan 8.250 nan 0.000 0.486 62 G N 1.193 109.993 108.800 -0.000 0.000 2.143 62 G HA2 -0.269 3.691 3.960 0.000 0.000 0.249 62 G HA3 -0.269 3.691 3.960 0.000 0.000 0.249 62 G C -0.090 174.812 174.900 0.002 0.000 0.981 62 G CA -0.103 44.998 45.100 0.001 0.000 0.665 62 G HN 0.254 nan 8.290 nan 0.000 0.528 63 L N 0.312 121.537 121.223 0.002 0.000 2.346 63 L HA 0.653 4.993 4.340 0.000 0.000 0.276 63 L C -0.725 176.148 176.870 0.006 0.000 1.006 63 L CA -1.013 53.830 54.840 0.004 0.000 0.817 63 L CB 1.972 44.032 42.059 0.003 0.000 1.272 63 L HN 0.107 nan 8.230 nan 0.000 0.421 64 D N 1.991 122.396 120.400 0.007 0.000 2.425 64 D HA 0.346 4.986 4.640 0.000 0.000 0.240 64 D C -0.981 175.325 176.300 0.010 0.000 1.080 64 D CA -0.289 53.716 54.000 0.008 0.000 0.836 64 D CB 1.983 42.788 40.800 0.008 0.000 1.125 64 D HN 0.048 nan 8.370 nan 0.000 0.525 65 V N 5.619 125.540 119.914 0.011 0.000 2.368 65 V HA 0.247 4.367 4.120 0.000 0.000 0.266 65 V C 0.708 176.811 176.094 0.016 0.000 1.045 65 V CA -0.496 61.812 62.300 0.014 0.000 0.899 65 V CB 0.378 32.211 31.823 0.015 0.000 1.006 65 V HN 0.505 nan 8.190 nan 0.000 0.470 66 L N 3.260 124.491 121.223 0.014 0.000 2.543 66 L HA 0.529 4.869 4.340 0.000 0.000 0.231 66 L C 1.442 178.323 176.870 0.018 0.000 1.194 66 L CA -0.515 54.334 54.840 0.014 0.000 0.823 66 L CB 0.029 42.094 42.059 0.009 0.000 1.374 66 L HN 0.728 nan 8.230 nan 0.000 0.507 67 G N 0.123 108.933 108.800 0.016 0.000 2.824 67 G HA2 0.086 4.047 3.960 0.000 0.000 0.295 67 G HA3 0.086 4.047 3.960 0.000 0.000 0.295 67 G C 0.323 175.239 174.900 0.027 0.000 0.371 67 G CA 0.346 45.458 45.100 0.020 0.000 1.167 67 G HN 0.868 nan 8.290 nan 0.000 0.196 68 G N 1.381 110.215 108.800 0.057 0.000 3.565 68 G HA2 0.501 4.462 3.960 0.000 0.000 0.346 68 G HA3 0.501 4.462 3.960 0.000 0.000 0.346 68 G C -0.619 174.365 174.900 0.141 0.000 1.363 68 G CA -0.388 44.755 45.100 0.071 0.000 1.134 68 G HN 0.755 nan 8.290 nan 0.000 0.471 69 V N 4.170 124.150 119.914 0.110 0.000 2.407 69 V HA 0.361 4.481 4.120 0.000 0.000 0.291 69 V C -0.589 175.565 176.094 0.100 0.000 1.018 69 V CA -0.910 61.507 62.300 0.195 0.000 0.842 69 V CB 1.647 33.509 31.823 0.065 0.000 0.996 69 V HN 0.479 nan 8.190 nan 0.000 0.426 70 I N 3.831 124.514 120.570 0.189 0.000 2.306 70 I HA 0.365 4.536 4.170 0.000 0.000 0.288 70 I C 0.329 176.569 176.117 0.204 0.000 1.036 70 I CA -0.449 60.909 61.300 0.097 0.000 1.221 70 I CB 0.933 39.011 38.000 0.129 0.000 1.385 70 I HN 0.528 nan 8.210 nan 0.000 0.472 71 D N 5.161 125.642 120.400 0.134 0.000 2.399 71 D HA -0.031 4.609 4.640 0.000 0.000 0.241 71 D C 1.233 177.663 176.300 0.218 0.000 1.133 71 D CA 0.029 54.131 54.000 0.170 0.000 0.890 71 D CB 1.768 42.628 40.800 0.101 0.000 1.201 71 D HN 0.568 nan 8.370 nan 0.000 0.432 72 E N 1.957 122.277 120.200 0.200 0.000 2.086 72 E HA -0.225 4.126 4.350 0.000 0.000 0.200 72 E C 1.768 178.449 176.600 0.137 0.000 1.012 72 E CA 1.631 58.135 56.400 0.173 0.000 0.812 72 E CB -0.176 29.612 29.700 0.147 0.000 0.743 72 E HN 0.646 nan 8.360 nan 0.000 0.453 73 G N -0.312 108.561 108.800 0.121 0.000 2.484 73 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 73 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 73 G C 0.441 175.415 174.900 0.122 0.000 1.130 73 G CA 0.146 45.303 45.100 0.096 0.000 0.784 73 G HN 0.424 nan 8.290 nan 0.000 0.543 74 Y N 0.971 121.293 120.300 0.036 0.000 2.745 74 Y HA 0.183 4.733 4.550 0.001 0.000 0.335 74 Y C 1.522 177.436 175.900 0.024 0.000 1.212 74 Y CA -0.028 58.090 58.100 0.031 0.000 1.535 74 Y CB 0.521 39.006 38.460 0.041 0.000 1.220 74 Y HN 0.024 nan 8.280 nan 0.000 0.531 75 R N 3.808 123.994 120.500 -0.523 0.000 2.508 75 R HA 0.298 4.638 4.340 0.000 0.000 0.300 75 R C 0.676 176.607 176.300 -0.615 0.000 0.970 75 R CA 0.318 56.155 56.100 -0.438 0.000 1.102 75 R CB 0.130 30.305 30.300 -0.208 0.000 1.246 75 R HN 0.839 nan 8.270 nan 0.000 0.539 76 G N -0.562 107.483 108.800 -1.259 0.000 2.508 76 G HA2 0.036 3.996 3.960 0.000 0.000 0.278 76 G HA3 0.036 3.996 3.960 0.000 0.000 0.278 76 G C -0.961 173.732 174.900 -0.344 0.000 1.389 76 G CA -0.488 44.191 45.100 -0.702 0.000 1.050 76 G HN 0.265 nan 8.290 nan 0.000 0.522 77 E N -0.880 119.314 120.200 -0.010 0.000 2.331 77 E HA 0.230 4.581 4.350 0.000 0.000 0.272 77 E C -0.372 176.376 176.600 0.247 0.000 1.036 77 E CA -0.445 56.010 56.400 0.090 0.000 0.864 77 E CB 0.779 30.516 29.700 0.061 0.000 1.035 77 E HN 0.208 nan 8.360 nan 0.000 0.408 78 I N 2.980 123.666 120.570 0.194 0.000 2.441 78 I HA 0.280 4.450 4.170 0.000 0.000 0.287 78 I C 0.661 176.836 176.117 0.096 0.000 1.049 78 I CA 0.072 61.475 61.300 0.173 0.000 1.381 78 I CB 1.309 39.384 38.000 0.125 0.000 1.409 78 I HN 0.480 nan 8.210 nan 0.000 0.523 79 G N 5.033 113.873 108.800 0.067 0.000 2.519 79 G HA2 0.656 4.616 3.960 0.000 0.000 0.307 79 G HA3 0.656 4.616 3.960 0.000 0.000 0.307 79 G C -1.342 173.572 174.900 0.023 0.000 1.266 79 G CA -0.441 44.685 45.100 0.043 0.000 0.970 79 G HN 0.326 nan 8.290 nan 0.000 0.481 80 V N 2.175 122.103 119.914 0.023 0.000 2.384 80 V HA 0.375 4.495 4.120 0.000 0.000 0.287 80 V C 0.075 176.178 176.094 0.015 0.000 1.020 80 V CA -0.581 61.730 62.300 0.018 0.000 0.850 80 V CB 1.258 33.093 31.823 0.021 0.000 0.987 80 V HN 0.600 nan 8.190 nan 0.000 0.436 81 I N 6.166 126.743 120.570 0.011 0.000 2.395 81 I HA 0.484 4.654 4.170 0.000 0.000 0.289 81 I C 0.071 176.195 176.117 0.012 0.000 1.023 81 I CA 0.280 61.586 61.300 0.010 0.000 1.350 81 I CB 0.823 38.827 38.000 0.006 0.000 1.409 81 I HN 0.475 nan 8.210 nan 0.000 0.507 82 M N 6.695 126.303 119.600 0.012 0.000 2.569 82 M HA 0.577 5.057 4.480 0.000 0.000 0.279 82 M C -1.235 175.072 176.300 0.012 0.000 1.253 82 M CA -0.563 54.744 55.300 0.012 0.000 0.867 82 M CB 3.097 35.704 32.600 0.012 0.000 1.727 82 M HN 0.329 nan 8.290 nan 0.000 0.467 83 I N 1.269 121.846 120.570 0.011 0.000 2.498 83 I HA 0.336 4.506 4.170 0.000 0.000 0.290 83 I C -0.432 175.691 176.117 0.010 0.000 1.032 83 I CA -0.828 60.479 61.300 0.010 0.000 1.073 83 I CB 1.937 39.942 38.000 0.009 0.000 1.251 83 I HN 0.605 nan 8.210 nan 0.000 0.426 84 N N 5.421 124.128 118.700 0.011 0.000 2.402 84 N HA 0.099 4.839 4.740 0.000 0.000 0.252 84 N C 0.377 175.892 175.510 0.009 0.000 1.118 84 N CA -0.110 52.946 53.050 0.010 0.000 0.945 84 N CB 1.490 39.984 38.487 0.013 0.000 1.147 84 N HN 0.561 nan 8.380 nan 0.000 0.495 85 V N 1.240 121.158 119.914 0.007 0.000 3.421 85 V HA 0.229 4.349 4.120 0.000 0.000 0.316 85 V C 0.850 176.947 176.094 0.005 0.000 1.347 85 V CA -0.185 62.119 62.300 0.006 0.000 1.183 85 V CB -1.081 30.745 31.823 0.005 0.000 1.092 85 V HN 0.531 nan 8.190 nan 0.000 0.433 86 S N 0.356 116.060 115.700 0.006 0.000 2.776 86 S HA 0.563 5.033 4.470 0.000 0.000 0.306 86 S C 0.679 175.283 174.600 0.006 0.000 1.114 86 S CA -0.975 57.228 58.200 0.005 0.000 0.973 86 S CB 1.609 64.811 63.200 0.004 0.000 1.250 86 S HN 0.264 nan 8.310 nan 0.000 0.549 87 R N 0.719 121.223 120.500 0.006 0.000 2.334 87 R HA 0.254 4.594 4.340 0.000 0.000 0.216 87 R C -0.062 176.243 176.300 0.008 0.000 0.905 87 R CA 0.166 56.270 56.100 0.007 0.000 1.064 87 R CB -0.561 29.742 30.300 0.006 0.000 1.046 87 R HN 0.778 nan 8.270 nan 0.000 0.508 88 K N -0.588 119.817 120.400 0.008 0.000 2.443 88 K HA 0.461 4.782 4.320 0.000 0.000 0.251 88 K C -0.621 175.987 176.600 0.012 0.000 0.972 88 K CA -0.729 55.565 56.287 0.010 0.000 0.833 88 K CB 1.568 34.072 32.500 0.007 0.000 1.317 88 K HN -0.322 nan 8.250 nan 0.000 0.441 89 S N 0.932 116.643 115.700 0.018 0.000 2.585 89 S HA 0.317 4.787 4.470 0.000 0.000 0.273 89 S C 0.015 174.617 174.600 0.004 0.000 1.339 89 S CA -0.424 57.790 58.200 0.024 0.000 1.028 89 S CB -0.020 63.209 63.200 0.049 0.000 0.906 89 S HN 0.418 nan 8.310 nan 0.000 0.528 90 I N 1.802 122.368 120.570 -0.007 0.000 2.499 90 I HA 0.247 4.417 4.170 0.000 0.000 0.288 90 I C -0.345 175.728 176.117 -0.073 0.000 1.048 90 I CA -0.428 60.853 61.300 -0.032 0.000 1.062 90 I CB 2.220 40.209 38.000 -0.019 0.000 1.238 90 I HN 0.413 nan 8.210 nan 0.000 0.426 91 T N 6.845 121.323 114.554 -0.127 0.000 2.795 91 T HA 0.532 4.882 4.350 0.000 0.000 0.282 91 T C -0.128 174.493 174.700 -0.130 0.000 0.980 91 T CA -0.373 61.593 62.100 -0.223 0.000 1.012 91 T CB 0.915 69.575 68.868 -0.347 0.000 0.936 91 T HN 0.261 nan 8.240 nan 0.000 0.457 92 L N 4.423 125.583 121.223 -0.105 0.000 2.309 92 L HA 0.529 4.869 4.340 0.000 0.000 0.282 92 L C 0.415 177.253 176.870 -0.054 0.000 1.036 92 L CA -0.838 53.969 54.840 -0.056 0.000 0.806 92 L CB 1.265 43.308 42.059 -0.027 0.000 1.220 92 L HN 0.436 nan 8.230 nan 0.000 0.429 93 M N 1.646 121.224 119.600 -0.037 0.000 2.342 93 M HA 0.344 4.824 4.480 0.000 0.000 0.332 93 M C -0.016 176.278 176.300 -0.009 0.000 1.166 93 M CA -0.632 54.652 55.300 -0.026 0.000 1.086 93 M CB 1.003 33.590 32.600 -0.022 0.000 1.541 93 M HN 0.495 nan 8.290 nan 0.000 0.462 94 E N 1.186 121.385 120.200 -0.002 0.000 2.437 94 E HA 0.029 4.380 4.350 0.000 0.000 0.263 94 E C -0.089 176.514 176.600 0.004 0.000 1.030 94 E CA 0.095 56.498 56.400 0.005 0.000 0.934 94 E CB 0.295 30.001 29.700 0.009 0.000 0.943 94 E HN 0.482 nan 8.360 nan 0.000 0.444 95 R N 0.405 120.909 120.500 0.007 0.000 3.758 95 R HA -0.254 4.086 4.340 0.000 0.000 0.299 95 R C -0.050 176.253 176.300 0.006 0.000 1.182 95 R CA 0.597 56.701 56.100 0.007 0.000 0.809 95 R CB -1.772 28.532 30.300 0.006 0.000 1.249 95 R HN 0.633 nan 8.270 nan 0.000 0.497 96 Q N 1.750 121.553 119.800 0.004 0.000 2.243 96 Q HA 0.231 4.571 4.340 0.000 0.000 0.252 96 Q C -0.509 175.495 176.000 0.006 0.000 0.909 96 Q CA -0.464 55.340 55.803 0.002 0.000 0.922 96 Q CB 0.932 29.668 28.738 -0.003 0.000 1.215 96 Q HN 0.043 nan 8.270 nan 0.000 0.427 97 K N 4.528 124.931 120.400 0.006 0.000 2.383 97 K HA 0.088 4.408 4.320 0.000 0.000 0.286 97 K C 0.677 177.283 176.600 0.009 0.000 1.051 97 K CA 0.189 56.482 56.287 0.010 0.000 0.974 97 K CB 0.367 32.872 32.500 0.009 0.000 0.968 97 K HN 0.621 nan 8.250 nan 0.000 0.475 98 I N -1.293 119.285 120.570 0.013 0.000 4.403 98 I HA 0.379 4.550 4.170 0.000 0.000 0.331 98 I C 0.302 176.428 176.117 0.015 0.000 1.327 98 I CA -0.383 60.924 61.300 0.012 0.000 1.175 98 I CB 0.838 38.846 38.000 0.013 0.000 1.165 98 I HN 0.450 nan 8.210 nan 0.000 0.413 99 A N 0.710 123.541 122.820 0.019 0.000 2.456 99 A HA 0.655 4.975 4.320 0.000 0.000 0.294 99 A C -1.752 175.848 177.584 0.028 0.000 1.057 99 A CA -0.600 51.450 52.037 0.021 0.000 0.623 99 A CB 1.008 20.022 19.000 0.024 0.000 1.338 99 A HN 0.241 nan 8.150 nan 0.000 0.464 100 Q N -0.686 119.131 119.800 0.028 0.000 2.377 100 Q HA 0.654 4.995 4.340 0.000 0.000 0.271 100 Q C -1.582 174.447 176.000 0.048 0.000 1.077 100 Q CA -0.839 54.986 55.803 0.038 0.000 0.820 100 Q CB 2.741 31.487 28.738 0.013 0.000 1.347 100 Q HN 0.718 nan 8.270 nan 0.000 0.444 101 L N 2.629 123.907 121.223 0.092 0.000 2.322 101 L HA 0.607 4.947 4.340 0.000 0.000 0.281 101 L C -1.620 175.320 176.870 0.118 0.000 1.014 101 L CA -0.170 54.724 54.840 0.090 0.000 0.815 101 L CB 1.177 43.294 42.059 0.095 0.000 1.247 101 L HN 0.565 nan 8.230 nan 0.000 0.421 102 I N 5.984 126.559 120.570 0.007 0.000 2.436 102 I HA 0.374 4.544 4.170 0.000 0.000 0.289 102 I C -0.720 175.323 176.117 -0.124 0.000 1.010 102 I CA -0.776 60.501 61.300 -0.038 0.000 1.098 102 I CB 1.872 39.814 38.000 -0.097 0.000 1.266 102 I HN 0.399 nan 8.210 nan 0.000 0.434 103 I N 7.208 127.748 120.570 -0.051 0.000 2.352 103 I HA 0.373 4.544 4.170 0.000 0.000 0.290 103 I C -0.092 175.964 176.117 -0.101 0.000 1.036 103 I CA -0.148 61.099 61.300 -0.088 0.000 1.336 103 I CB 0.321 38.298 38.000 -0.038 0.000 1.407 103 I HN 0.398 nan 8.210 nan 0.000 0.497 104 L N 8.149 129.212 121.223 -0.268 0.000 2.370 104 L HA 0.558 4.898 4.340 0.000 0.000 0.266 104 L C -2.266 174.562 176.870 -0.071 0.000 1.002 104 L CA -1.789 52.913 54.840 -0.230 0.000 0.818 104 L CB 2.886 44.614 42.059 -0.553 0.000 1.325 104 L HN 0.347 nan 8.230 nan 0.000 0.418 105 P HA 0.049 nan 4.420 nan 0.000 0.272 105 P C -1.106 176.280 177.300 0.144 0.000 1.240 105 P CA -0.361 62.613 63.100 -0.210 0.000 0.791 105 P CB 1.512 33.090 31.700 -0.202 0.000 0.978 106 C N 1.698 121.031 119.300 0.056 0.000 2.698 106 C HA 0.542 5.002 4.460 0.000 0.000 0.309 106 C C -0.481 174.531 174.990 0.038 0.000 1.186 106 C CA -0.431 58.670 59.018 0.139 0.000 1.474 106 C CB 1.235 29.089 27.740 0.190 0.000 2.020 106 C HN 0.559 nan 8.230 nan 0.000 0.474 107 K N 3.370 123.788 120.400 0.030 0.000 2.235 107 K HA 0.452 4.772 4.320 0.000 0.000 0.266 107 K C -0.601 176.022 176.600 0.039 0.000 0.980 107 K CA -0.103 56.197 56.287 0.022 0.000 0.849 107 K CB 0.317 32.818 32.500 0.001 0.000 1.098 107 K HN 0.856 nan 8.250 nan 0.000 0.445 108 H N 3.640 122.692 119.070 -0.031 0.000 2.466 108 H HA 0.481 5.037 4.556 0.000 0.000 0.338 108 H C -1.065 174.249 175.328 -0.024 0.000 1.091 108 H CA -0.309 55.721 56.048 -0.031 0.000 1.207 108 H CB 1.203 30.951 29.762 -0.024 0.000 1.466 108 H HN 0.769 nan 8.280 nan 0.000 0.493 109 E N 2.955 122.768 120.200 -0.645 0.000 2.407 109 E HA 0.196 4.547 4.350 0.000 0.000 0.279 109 E C -1.086 175.251 176.600 -0.438 0.000 1.012 109 E CA -0.977 55.180 56.400 -0.404 0.000 0.800 109 E CB 2.947 32.536 29.700 -0.184 0.000 1.276 109 E HN 0.250 nan 8.360 nan 0.000 0.452 110 V N 2.095 121.869 119.914 -0.234 0.000 2.583 110 V HA 0.115 4.235 4.120 0.000 0.000 0.287 110 V C -0.175 175.854 176.094 -0.109 0.000 1.051 110 V CA -0.509 61.705 62.300 -0.144 0.000 1.010 110 V CB 0.639 32.424 31.823 -0.063 0.000 0.988 110 V HN 0.432 nan 8.190 nan 0.000 0.478 111 L N 5.123 126.293 121.223 -0.087 0.000 2.313 111 L HA 0.353 4.693 4.340 0.000 0.000 0.282 111 L C 0.369 177.212 176.870 -0.045 0.000 1.092 111 L CA 0.368 55.169 54.840 -0.065 0.000 0.831 111 L CB 0.320 42.345 42.059 -0.057 0.000 1.159 111 L HN 0.679 nan 8.230 nan 0.000 0.442 112 E N 2.500 122.676 120.200 -0.039 0.000 2.165 112 E HA 0.246 4.596 4.350 0.000 0.000 0.266 112 E C -0.872 175.714 176.600 -0.024 0.000 0.889 112 E CA -0.891 55.492 56.400 -0.029 0.000 0.756 112 E CB 1.673 31.358 29.700 -0.027 0.000 1.131 112 E HN 0.325 nan 8.360 nan 0.000 0.411 113 Q N 1.978 121.766 119.800 -0.020 0.000 2.263 113 Q HA 0.291 4.631 4.340 0.000 0.000 0.270 113 Q C -0.292 175.699 176.000 -0.014 0.000 1.104 113 Q CA 0.430 56.223 55.803 -0.017 0.000 0.909 113 Q CB 0.535 29.265 28.738 -0.014 0.000 1.214 113 Q HN 0.699 nan 8.270 nan 0.000 0.400 114 G N 2.660 111.451 108.800 -0.014 0.000 3.107 114 G HA2 0.534 4.495 3.960 0.000 0.000 0.233 114 G HA3 0.534 4.495 3.960 0.000 0.000 0.233 114 G C -1.505 173.389 174.900 -0.011 0.000 1.168 114 G CA -0.719 44.373 45.100 -0.012 0.000 0.801 114 G HN 0.424 nan 8.290 nan 0.000 0.605 115 K N 0.155 120.549 120.400 -0.010 0.000 2.397 115 K HA 0.610 4.930 4.320 0.000 0.000 0.253 115 K C -0.230 176.364 176.600 -0.010 0.000 0.932 115 K CA -0.616 55.665 56.287 -0.009 0.000 0.795 115 K CB 1.592 34.087 32.500 -0.008 0.000 1.159 115 K HN 0.783 nan 8.250 nan 0.000 0.424 116 V N 0.000 119.908 119.914 -0.010 0.000 2.409 116 V HA 0.000 4.120 4.120 0.000 0.000 0.244 116 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 116 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556