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 3p4s_1_P DATA FIRST_RESID 0 DATA SEQUENCE MINPNPKRSD EPVFWGLFGA GGMWSAIIAP VMILLVGILL PLGLFPGDAL DATA SEQUENCE SYERVLAFAQ SFIGRVFLFL MIVLPLWCGL HRMHHAMHDL KIHVPAGKWV DATA SEQUENCE FYGLAAILTV VTLIGVVTI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.002 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.601 32.600 0.002 0.000 1.302 1 I N 5.643 126.214 120.570 0.002 0.000 2.354 1 I HA 0.318 4.488 4.170 0.000 0.000 0.292 1 I C 0.537 176.655 176.117 0.002 0.000 0.989 1 I CA -0.411 60.890 61.300 0.002 0.000 1.188 1 I CB 1.485 39.486 38.000 0.002 0.000 1.342 1 I HN 0.617 nan 8.210 nan 0.000 0.457 2 N N 6.589 125.291 118.700 0.003 0.000 2.225 2 N HA -0.020 4.721 4.740 0.000 0.000 0.257 2 N C -2.696 172.815 175.510 0.001 0.000 1.252 2 N CA -0.716 52.335 53.050 0.002 0.000 0.833 2 N CB -0.212 38.278 38.487 0.003 0.000 1.068 2 N HN 0.224 nan 8.380 nan 0.000 0.468 3 P HA 0.099 nan 4.420 nan 0.000 0.271 3 P C 0.168 177.468 177.300 -0.000 0.000 1.218 3 P CA -0.157 62.943 63.100 -0.000 0.000 0.780 3 P CB 0.280 31.980 31.700 -0.000 0.000 0.901 4 N N 0.578 119.278 118.700 -0.001 0.000 2.667 4 N HA -0.126 4.614 4.740 0.000 0.000 0.263 4 N C -2.142 173.368 175.510 0.000 0.000 1.038 4 N CA 0.191 53.240 53.050 -0.001 0.000 0.749 4 N CB -1.272 37.214 38.487 -0.001 0.000 0.892 4 N HN 0.243 nan 8.380 nan 0.000 0.546 5 P HA 0.113 nan 4.420 nan 0.000 0.272 5 P C -0.114 177.188 177.300 0.004 0.000 1.230 5 P CA -0.099 63.003 63.100 0.003 0.000 0.788 5 P CB 0.498 32.200 31.700 0.004 0.000 0.949 6 K N 1.043 121.447 120.400 0.007 0.000 2.489 6 K HA 0.053 4.373 4.320 0.000 0.000 0.278 6 K C 0.728 177.332 176.600 0.007 0.000 1.000 6 K CA 0.069 56.361 56.287 0.008 0.000 1.012 6 K CB 0.087 32.595 32.500 0.014 0.000 0.903 6 K HN 0.324 nan 8.250 nan 0.000 0.485 7 R N 1.739 122.241 120.500 0.003 0.000 2.679 7 R HA 0.027 4.367 4.340 0.000 0.000 0.268 7 R C -0.031 176.272 176.300 0.006 0.000 1.044 7 R CA 0.141 56.241 56.100 -0.001 0.000 1.105 7 R CB 0.620 30.916 30.300 -0.006 0.000 0.989 7 R HN 0.673 nan 8.270 nan 0.000 0.447 8 S N 0.663 116.366 115.700 0.005 0.000 2.652 8 S HA 0.116 4.586 4.470 0.000 0.000 0.270 8 S C -0.254 174.356 174.600 0.016 0.000 1.243 8 S CA -0.664 57.548 58.200 0.020 0.000 0.999 8 S CB 0.972 64.187 63.200 0.024 0.000 0.973 8 S HN 0.718 nan 8.310 nan 0.000 0.544 9 D N 1.020 121.444 120.400 0.039 0.000 2.440 9 D HA 0.181 4.821 4.640 0.000 0.000 0.216 9 D C 0.834 177.163 176.300 0.048 0.000 1.150 9 D CA -0.182 53.824 54.000 0.011 0.000 0.832 9 D CB 0.046 40.841 40.800 -0.009 0.000 0.992 9 D HN 0.517 nan 8.370 nan 0.000 0.502 10 E N 1.164 121.439 120.200 0.125 0.000 2.110 10 E HA -0.066 4.284 4.350 0.000 0.000 0.193 10 E C -0.685 176.058 176.600 0.239 0.000 0.988 10 E CA 0.943 57.493 56.400 0.250 0.000 0.804 10 E CB -0.802 29.027 29.700 0.216 0.000 0.745 10 E HN 0.145 nan 8.360 nan 0.000 0.458 11 P HA -0.235 nan 4.420 nan 0.000 0.218 11 P C 1.243 178.651 177.300 0.180 0.000 1.152 11 P CA 1.348 64.539 63.100 0.151 0.000 0.857 11 P CB -0.029 31.692 31.700 0.035 0.000 0.787 12 V N -1.558 118.344 119.914 -0.020 0.000 2.223 12 V HA -0.249 3.871 4.120 0.000 0.000 0.244 12 V C 2.221 178.235 176.094 -0.132 0.000 1.045 12 V CA 2.008 64.184 62.300 -0.206 0.000 1.000 12 V CB -1.565 29.940 31.823 -0.530 0.000 0.635 12 V HN -0.047 nan 8.190 nan 0.000 0.445 13 F N -1.043 118.968 119.950 0.101 0.000 2.134 13 F HA -0.147 4.380 4.527 0.000 0.000 0.299 13 F C 2.257 178.305 175.800 0.414 0.000 1.097 13 F CA 1.489 59.609 58.000 0.200 0.000 1.264 13 F CB -1.003 38.072 39.000 0.126 0.000 1.001 13 F HN 0.222 nan 8.300 nan 0.000 0.479 14 W N 1.326 122.882 121.300 0.427 0.000 2.363 14 W HA -0.065 4.595 4.660 0.001 0.000 0.296 14 W C 2.420 179.072 176.519 0.222 0.000 1.212 14 W CA 1.854 59.374 57.345 0.293 0.000 1.260 14 W CB -0.777 28.815 29.460 0.220 0.000 1.131 14 W HN 0.020 nan 8.180 nan 0.000 0.530 15 G N 0.617 109.592 108.800 0.291 0.000 2.418 15 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 15 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 15 G C 1.461 176.300 174.900 -0.101 0.000 1.158 15 G CA 1.338 46.461 45.100 0.038 0.000 0.771 15 G HN 0.328 nan 8.290 nan 0.000 0.545 16 L N -0.677 120.522 121.223 -0.041 0.000 2.027 16 L HA 0.079 4.419 4.340 0.000 0.000 0.206 16 L C 2.539 179.388 176.870 -0.035 0.000 1.074 16 L CA 1.047 55.826 54.840 -0.101 0.000 0.745 16 L CB -0.545 41.409 42.059 -0.175 0.000 0.898 16 L HN 0.270 nan 8.230 nan 0.000 0.433 17 F N 0.967 120.865 119.950 -0.087 0.000 2.154 17 F HA -0.198 4.329 4.527 0.000 0.000 0.301 17 F C 2.139 177.752 175.800 -0.312 0.000 1.087 17 F CA 1.479 59.372 58.000 -0.178 0.000 1.274 17 F CB -0.471 38.282 39.000 -0.411 0.000 1.009 17 F HN 0.006 nan 8.300 nan 0.000 0.485 18 G N 0.150 108.559 108.800 -0.651 0.000 2.552 18 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 18 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 18 G C 1.830 176.449 174.900 -0.468 0.000 1.240 18 G CA 1.203 45.852 45.100 -0.750 0.000 0.796 18 G HN 0.614 nan 8.290 nan 0.000 0.568 19 A N 0.762 123.404 122.820 -0.297 0.000 1.917 19 A HA 0.066 4.387 4.320 0.000 0.000 0.219 19 A C 2.702 180.214 177.584 -0.119 0.000 1.182 19 A CA 2.399 54.335 52.037 -0.168 0.000 0.633 19 A CB -1.234 17.686 19.000 -0.135 0.000 0.819 19 A HN 0.684 nan 8.150 nan 0.000 0.448 20 G N -0.620 108.094 108.800 -0.144 0.000 2.480 20 G HA2 -0.024 3.936 3.960 0.000 0.000 0.216 20 G HA3 -0.024 3.936 3.960 0.000 0.000 0.216 20 G C 1.575 176.444 174.900 -0.052 0.000 1.200 20 G CA 1.280 46.349 45.100 -0.051 0.000 0.782 20 G HN 0.784 nan 8.290 nan 0.000 0.554 21 G N 0.068 108.716 108.800 -0.253 0.000 2.448 21 G HA2 -0.110 3.850 3.960 0.000 0.000 0.219 21 G HA3 -0.110 3.850 3.960 0.000 0.000 0.219 21 G C 1.707 176.514 174.900 -0.155 0.000 1.127 21 G CA 1.395 46.343 45.100 -0.254 0.000 0.766 21 G HN 0.393 nan 8.290 nan 0.000 0.552 22 M N 0.069 119.579 119.600 -0.150 0.000 2.062 22 M HA 0.054 4.534 4.480 0.000 0.000 0.259 22 M C 2.202 178.515 176.300 0.021 0.000 1.076 22 M CA 1.256 56.510 55.300 -0.077 0.000 1.122 22 M CB -0.827 31.724 32.600 -0.080 0.000 1.312 22 M HN 0.430 nan 8.290 nan 0.000 0.412 23 W N 0.895 122.135 121.300 -0.101 0.000 2.304 23 W HA -0.278 4.382 4.660 0.000 0.000 0.315 23 W C 2.262 178.749 176.519 -0.052 0.000 1.233 23 W CA 2.898 60.205 57.345 -0.063 0.000 1.261 23 W CB -1.354 28.068 29.460 -0.063 0.000 1.150 23 W HN 0.551 nan 8.180 nan 0.000 0.494 24 S N 0.783 116.607 115.700 0.207 0.000 2.447 24 S HA -0.034 4.436 4.470 0.000 0.000 0.233 24 S C 2.065 176.642 174.600 -0.038 0.000 1.006 24 S CA 1.326 59.582 58.200 0.093 0.000 0.957 24 S CB -0.745 62.540 63.200 0.142 0.000 0.773 24 S HN 0.273 nan 8.310 nan 0.000 0.507 25 A N 1.641 124.428 122.820 -0.054 0.000 1.897 25 A HA 0.207 4.527 4.320 0.000 0.000 0.215 25 A C 2.095 179.618 177.584 -0.101 0.000 1.181 25 A CA 1.174 53.169 52.037 -0.069 0.000 0.620 25 A CB -0.626 18.334 19.000 -0.067 0.000 0.821 25 A HN 0.537 nan 8.150 nan 0.000 0.443 26 I N -0.931 119.549 120.570 -0.151 0.000 2.233 26 I HA -0.136 4.034 4.170 0.000 0.000 0.243 26 I C 2.037 178.021 176.117 -0.222 0.000 1.093 26 I CA 1.166 62.358 61.300 -0.179 0.000 1.380 26 I CB -0.117 37.763 38.000 -0.200 0.000 1.067 26 I HN 0.224 nan 8.210 nan 0.000 0.413 27 I N -0.118 120.245 120.570 -0.345 0.000 2.810 27 I HA 0.047 4.217 4.170 0.000 0.000 0.262 27 I C 2.550 178.568 176.117 -0.166 0.000 1.131 27 I CA 0.936 62.033 61.300 -0.339 0.000 1.453 27 I CB -0.633 36.962 38.000 -0.675 0.000 1.161 27 I HN 0.052 nan 8.210 nan 0.000 0.444 28 A N 2.096 124.839 122.820 -0.128 0.000 1.915 28 A HA -0.210 4.110 4.320 0.000 0.000 0.220 28 A C 0.132 177.704 177.584 -0.020 0.000 1.198 28 A CA 2.445 54.461 52.037 -0.034 0.000 0.647 28 A CB -2.351 16.646 19.000 -0.004 0.000 0.825 28 A HN 0.291 nan 8.150 nan 0.000 0.456 29 P HA -0.170 nan 4.420 nan 0.000 0.216 29 P C 1.731 179.023 177.300 -0.014 0.000 1.157 29 P CA 1.778 64.866 63.100 -0.021 0.000 0.880 29 P CB -0.382 31.300 31.700 -0.030 0.000 0.791 30 V N -1.327 118.573 119.914 -0.022 0.000 2.667 30 V HA -0.142 3.978 4.120 0.000 0.000 0.252 30 V C 2.331 178.428 176.094 0.005 0.000 1.065 30 V CA 1.448 63.739 62.300 -0.015 0.000 1.083 30 V CB -0.951 30.854 31.823 -0.030 0.000 0.692 30 V HN -0.063 nan 8.190 nan 0.000 0.468 31 M N -0.619 118.995 119.600 0.024 0.000 2.156 31 M HA 0.002 4.482 4.480 0.000 0.000 0.264 31 M C 2.082 178.407 176.300 0.041 0.000 1.067 31 M CA 1.809 57.143 55.300 0.056 0.000 1.131 31 M CB -0.895 31.763 32.600 0.097 0.000 1.368 31 M HN 0.300 nan 8.290 nan 0.000 0.416 32 I N -0.010 120.577 120.570 0.030 0.000 2.179 32 I HA -0.295 3.875 4.170 0.000 0.000 0.242 32 I C 2.385 178.515 176.117 0.021 0.000 1.088 32 I CA 0.755 62.071 61.300 0.026 0.000 1.357 32 I CB -0.635 37.377 38.000 0.020 0.000 1.051 32 I HN 0.172 nan 8.210 nan 0.000 0.409 33 L N 0.742 121.974 121.223 0.015 0.000 2.013 33 L HA -0.226 4.114 4.340 0.000 0.000 0.212 33 L C 2.308 179.188 176.870 0.017 0.000 1.073 33 L CA 1.906 56.755 54.840 0.014 0.000 0.753 33 L CB -0.463 41.600 42.059 0.006 0.000 0.890 33 L HN 0.141 nan 8.230 nan 0.000 0.432 34 L N -1.933 119.296 121.223 0.010 0.000 1.961 34 L HA -0.205 4.135 4.340 0.000 0.000 0.209 34 L C 2.362 179.234 176.870 0.004 0.000 1.075 34 L CA 1.536 56.376 54.840 -0.000 0.000 0.749 34 L CB -0.690 41.359 42.059 -0.017 0.000 0.890 34 L HN 0.083 nan 8.230 nan 0.000 0.433 35 V N -0.224 119.698 119.914 0.012 0.000 2.379 35 V HA -0.114 4.006 4.120 0.000 0.000 0.245 35 V C 2.472 178.581 176.094 0.024 0.000 1.044 35 V CA 1.796 64.106 62.300 0.016 0.000 1.036 35 V CB -0.862 30.980 31.823 0.032 0.000 0.664 35 V HN 0.589 nan 8.190 nan 0.000 0.453 36 G N -0.678 108.138 108.800 0.027 0.000 2.430 36 G HA2 -0.047 3.913 3.960 0.000 0.000 0.216 36 G HA3 -0.047 3.913 3.960 0.000 0.000 0.216 36 G C 1.422 176.340 174.900 0.031 0.000 1.146 36 G CA 0.974 46.090 45.100 0.028 0.000 0.793 36 G HN 0.511 nan 8.290 nan 0.000 0.537 37 I N -1.108 119.482 120.570 0.033 0.000 3.518 37 I HA 0.241 4.411 4.170 0.000 0.000 0.260 37 I C 2.338 178.489 176.117 0.056 0.000 1.148 37 I CA -0.072 61.251 61.300 0.038 0.000 1.440 37 I CB -0.160 37.858 38.000 0.030 0.000 1.485 37 I HN -0.046 nan 8.210 nan 0.000 0.456 38 L N 0.685 121.944 121.223 0.060 0.000 2.027 38 L HA -0.164 4.176 4.340 0.000 0.000 0.206 38 L C 2.586 179.555 176.870 0.165 0.000 1.074 38 L CA 1.110 56.010 54.840 0.100 0.000 0.745 38 L CB -0.383 41.727 42.059 0.084 0.000 0.898 38 L HN 0.300 nan 8.230 nan 0.000 0.433 39 L N 0.914 122.188 121.223 0.085 0.000 1.976 39 L HA -0.096 4.244 4.340 0.000 0.000 0.209 39 L C -0.433 176.523 176.870 0.144 0.000 1.071 39 L CA 2.201 57.071 54.840 0.049 0.000 0.746 39 L CB -1.741 40.283 42.059 -0.058 0.000 0.890 39 L HN 0.060 nan 8.230 nan 0.000 0.432 40 P HA -0.133 nan 4.420 nan 0.000 0.217 40 P C 1.988 179.352 177.300 0.106 0.000 1.150 40 P CA 1.381 64.537 63.100 0.093 0.000 0.832 40 P CB -0.073 31.663 31.700 0.061 0.000 0.787 41 L N -2.147 119.138 121.223 0.104 0.000 2.552 41 L HA 0.145 4.485 4.340 0.000 0.000 0.227 41 L C 1.456 178.377 176.870 0.085 0.000 1.146 41 L CA 0.889 55.776 54.840 0.079 0.000 0.858 41 L CB -1.158 40.934 42.059 0.056 0.000 0.969 41 L HN 0.174 nan 8.230 nan 0.000 0.451 42 G N 0.813 109.727 108.800 0.190 0.000 2.153 42 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 42 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 42 G C 0.391 175.208 174.900 -0.138 0.000 0.994 42 G CA -0.077 45.093 45.100 0.116 0.000 0.698 42 G HN 0.330 nan 8.290 nan 0.000 0.521 43 L N 0.787 122.059 121.223 0.081 0.000 2.437 43 L HA 0.497 4.837 4.340 0.000 0.000 0.243 43 L C 0.447 177.395 176.870 0.131 0.000 1.346 43 L CA -0.436 54.418 54.840 0.024 0.000 1.233 43 L CB -0.814 41.271 42.059 0.043 0.000 1.436 43 L HN 0.359 nan 8.230 nan 0.000 0.416 44 F N -0.245 119.703 119.950 -0.004 0.000 2.578 44 F HA 0.760 5.287 4.527 0.000 0.000 0.311 44 F C -2.584 173.212 175.800 -0.007 0.000 1.094 44 F CA -2.859 55.136 58.000 -0.008 0.000 0.923 44 F CB 0.348 39.342 39.000 -0.009 0.000 1.230 44 F HN -0.104 nan 8.300 nan 0.000 0.450 45 P HA 0.334 nan 4.420 nan 0.000 0.276 45 P C 0.616 177.972 177.300 0.094 0.000 1.243 45 P CA 0.761 63.887 63.100 0.044 0.000 0.768 45 P CB 0.944 32.673 31.700 0.049 0.000 0.856 46 G N 4.867 113.674 108.800 0.013 0.000 2.629 46 G HA2 -0.313 3.648 3.960 0.000 0.000 0.313 46 G HA3 -0.313 3.648 3.960 0.000 0.000 0.313 46 G C 0.224 175.213 174.900 0.148 0.000 1.217 46 G CA 0.727 45.856 45.100 0.049 0.000 0.994 46 G HN 0.711 nan 8.290 nan 0.000 0.549 47 D N 1.063 121.571 120.400 0.180 0.000 2.559 47 D HA 0.596 5.236 4.640 0.000 0.000 0.234 47 D C 1.789 178.201 176.300 0.187 0.000 1.226 47 D CA 1.291 55.430 54.000 0.231 0.000 0.830 47 D CB -0.140 40.743 40.800 0.138 0.000 1.028 47 D HN 0.889 nan 8.370 nan 0.000 0.492 48 A N 0.548 123.500 122.820 0.220 0.000 1.940 48 A HA -0.063 4.257 4.320 0.000 0.000 0.219 48 A C 1.858 179.371 177.584 -0.118 0.000 1.176 48 A CA 0.872 52.947 52.037 0.065 0.000 0.631 48 A CB -0.457 18.601 19.000 0.098 0.000 0.814 48 A HN 0.398 nan 8.150 nan 0.000 0.446 49 L N 1.028 122.018 121.223 -0.387 0.000 2.848 49 L HA 0.132 4.473 4.340 0.000 0.000 0.240 49 L C 0.656 177.292 176.870 -0.390 0.000 1.232 49 L CA -0.150 54.294 54.840 -0.661 0.000 1.031 49 L CB -0.257 40.989 42.059 -1.355 0.000 1.338 49 L HN 0.415 nan 8.230 nan 0.000 0.509 50 S N -1.687 113.956 115.700 -0.095 0.000 2.562 50 S HA -0.032 4.438 4.470 0.000 0.000 0.281 50 S C 1.075 175.714 174.600 0.066 0.000 1.333 50 S CA -0.390 57.846 58.200 0.059 0.000 1.052 50 S CB 0.788 64.059 63.200 0.119 0.000 0.884 50 S HN 0.361 nan 8.310 nan 0.000 0.506 51 Y N 2.451 122.753 120.300 0.003 0.000 2.096 51 Y HA -0.257 4.293 4.550 0.000 0.000 0.278 51 Y C 2.245 178.160 175.900 0.025 0.000 1.192 51 Y CA 2.481 60.589 58.100 0.013 0.000 1.143 51 Y CB -0.321 38.153 38.460 0.023 0.000 0.963 51 Y HN 0.782 nan 8.280 nan 0.000 0.505 52 E N 0.251 120.571 120.200 0.201 0.000 2.085 52 E HA -0.255 4.095 4.350 0.000 0.000 0.194 52 E C 2.322 178.913 176.600 -0.015 0.000 0.994 52 E CA 1.560 58.018 56.400 0.097 0.000 0.801 52 E CB -0.376 29.419 29.700 0.159 0.000 0.743 52 E HN 0.541 nan 8.360 nan 0.000 0.453 53 R N 0.319 120.820 120.500 0.001 0.000 2.161 53 R HA -0.004 4.337 4.340 0.000 0.000 0.213 53 R C 2.323 178.623 176.300 -0.000 0.000 1.055 53 R CA 0.286 56.387 56.100 0.003 0.000 0.996 53 R CB 0.224 30.526 30.300 0.003 0.000 0.901 53 R HN -0.038 nan 8.270 nan 0.000 0.456 54 V N 1.085 120.967 119.914 -0.053 0.000 2.270 54 V HA -0.232 3.888 4.120 0.000 0.000 0.245 54 V C 2.135 178.219 176.094 -0.016 0.000 1.043 54 V CA 1.532 63.819 62.300 -0.022 0.000 1.014 54 V CB -0.402 31.374 31.823 -0.078 0.000 0.645 54 V HN 0.305 nan 8.190 nan 0.000 0.447 55 L N 0.648 121.738 121.223 -0.220 0.000 2.083 55 L HA -0.093 4.247 4.340 0.000 0.000 0.209 55 L C 2.413 179.223 176.870 -0.099 0.000 1.083 55 L CA 2.259 56.955 54.840 -0.240 0.000 0.752 55 L CB -0.834 40.918 42.059 -0.511 0.000 0.899 55 L HN 0.238 nan 8.230 nan 0.000 0.433 56 A N -0.540 122.250 122.820 -0.051 0.000 1.865 56 A HA -0.296 4.024 4.320 0.000 0.000 0.217 56 A C 2.276 179.889 177.584 0.049 0.000 1.191 56 A CA 1.981 54.023 52.037 0.008 0.000 0.623 56 A CB -1.318 17.701 19.000 0.032 0.000 0.826 56 A HN 0.576 nan 8.150 nan 0.000 0.444 57 F N 1.221 121.143 119.950 -0.046 0.000 2.161 57 F HA -0.100 4.427 4.527 0.000 0.000 0.300 57 F C 2.372 178.167 175.800 -0.007 0.000 1.089 57 F CA 1.313 59.296 58.000 -0.028 0.000 1.282 57 F CB -0.465 38.509 39.000 -0.043 0.000 1.010 57 F HN 0.230 nan 8.300 nan 0.000 0.485 58 A N -0.176 122.525 122.820 -0.199 0.000 2.015 58 A HA -0.190 4.130 4.320 0.000 0.000 0.219 58 A C 2.140 179.597 177.584 -0.211 0.000 1.163 58 A CA 1.647 53.527 52.037 -0.262 0.000 0.646 58 A CB -0.734 18.218 19.000 -0.080 0.000 0.806 58 A HN 0.633 nan 8.150 nan 0.000 0.448 59 Q N 0.420 120.137 119.800 -0.137 0.000 2.311 59 Q HA 0.000 4.340 4.340 0.000 0.000 0.203 59 Q C 0.828 176.781 176.000 -0.078 0.000 0.954 59 Q CA 0.618 56.369 55.803 -0.087 0.000 0.885 59 Q CB -0.028 28.683 28.738 -0.045 0.000 0.963 59 Q HN 0.758 nan 8.270 nan 0.000 0.471 60 S N -0.946 114.692 115.700 -0.102 0.000 2.580 60 S HA 0.076 4.546 4.470 0.000 0.000 0.274 60 S C 0.601 175.189 174.600 -0.020 0.000 1.329 60 S CA -0.775 57.406 58.200 -0.032 0.000 1.036 60 S CB 0.697 63.889 63.200 -0.013 0.000 0.919 60 S HN 0.242 nan 8.310 nan 0.000 0.515 61 F N 1.883 121.790 119.950 -0.072 0.000 2.085 61 F HA -0.229 4.298 4.527 0.000 0.000 0.299 61 F C 1.911 177.682 175.800 -0.049 0.000 1.096 61 F CA 2.151 60.118 58.000 -0.055 0.000 1.227 61 F CB -0.222 38.759 39.000 -0.031 0.000 0.983 61 F HN 0.765 nan 8.300 nan 0.000 0.482 62 I N -0.524 120.147 120.570 0.168 0.000 2.163 62 I HA -0.171 3.999 4.170 0.000 0.000 0.240 62 I C 2.501 178.606 176.117 -0.021 0.000 1.081 62 I CA 1.859 63.229 61.300 0.116 0.000 1.353 62 I CB -1.001 37.084 38.000 0.141 0.000 1.054 62 I HN 0.192 nan 8.210 nan 0.000 0.407 63 G N 0.519 109.129 108.800 -0.316 0.000 2.432 63 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 63 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 63 G C 1.686 176.395 174.900 -0.317 0.000 1.135 63 G CA 0.547 45.157 45.100 -0.816 0.000 0.767 63 G HN 0.367 nan 8.290 nan 0.000 0.550 64 R N 0.078 120.437 120.500 -0.235 0.000 2.082 64 R HA -0.067 4.273 4.340 0.000 0.000 0.228 64 R C 2.855 179.112 176.300 -0.072 0.000 1.140 64 R CA 1.872 57.874 56.100 -0.163 0.000 0.920 64 R CB -1.057 29.099 30.300 -0.240 0.000 0.828 64 R HN 0.386 nan 8.270 nan 0.000 0.430 65 V N -0.664 119.176 119.914 -0.122 0.000 2.469 65 V HA -0.225 3.895 4.120 0.000 0.000 0.251 65 V C 2.030 178.202 176.094 0.129 0.000 1.064 65 V CA 1.713 63.986 62.300 -0.045 0.000 1.066 65 V CB -0.990 30.762 31.823 -0.118 0.000 0.667 65 V HN 0.239 nan 8.190 nan 0.000 0.461 66 F N 1.283 121.270 119.950 0.062 0.000 2.051 66 F HA -0.089 4.438 4.527 0.000 0.000 0.296 66 F C 2.019 177.931 175.800 0.187 0.000 1.122 66 F CA 2.171 60.285 58.000 0.189 0.000 1.201 66 F CB -0.402 38.753 39.000 0.257 0.000 0.978 66 F HN 0.098 nan 8.300 nan 0.000 0.472 67 L N -0.856 120.428 121.223 0.101 0.000 2.191 67 L HA -0.198 4.142 4.340 0.000 0.000 0.212 67 L C 2.356 179.194 176.870 -0.053 0.000 1.103 67 L CA 1.064 55.897 54.840 -0.011 0.000 0.769 67 L CB -0.792 41.352 42.059 0.142 0.000 0.908 67 L HN 0.259 nan 8.230 nan 0.000 0.438 68 F N 0.755 120.613 119.950 -0.152 0.000 2.046 68 F HA -0.268 4.259 4.527 0.000 0.000 0.297 68 F C 2.166 177.815 175.800 -0.252 0.000 1.123 68 F CA 1.759 59.662 58.000 -0.162 0.000 1.199 68 F CB -0.341 38.572 39.000 -0.145 0.000 0.972 68 F HN -0.137 nan 8.300 nan 0.000 0.474 69 L N -0.646 120.365 121.223 -0.354 0.000 2.079 69 L HA -0.253 4.087 4.340 0.000 0.000 0.210 69 L C 2.443 178.793 176.870 -0.867 0.000 1.081 69 L CA 1.516 55.882 54.840 -0.789 0.000 0.752 69 L CB -0.679 40.705 42.059 -1.124 0.000 0.896 69 L HN 0.291 nan 8.230 nan 0.000 0.433 70 M N -0.439 118.857 119.600 -0.506 0.000 2.254 70 M HA -0.094 4.386 4.480 0.000 0.000 0.265 70 M C 1.916 178.150 176.300 -0.109 0.000 1.066 70 M CA 1.768 56.990 55.300 -0.129 0.000 1.123 70 M CB -0.117 32.341 32.600 -0.238 0.000 1.388 70 M HN 0.108 nan 8.290 nan 0.000 0.425 71 I N -2.180 118.270 120.570 -0.201 0.000 2.628 71 I HA -0.112 4.058 4.170 0.000 0.000 0.255 71 I C 1.962 177.950 176.117 -0.215 0.000 1.119 71 I CA 0.255 61.461 61.300 -0.157 0.000 1.448 71 I CB -0.322 37.599 38.000 -0.132 0.000 1.133 71 I HN -0.035 nan 8.210 nan 0.000 0.438 72 V N 1.486 121.184 119.914 -0.360 0.000 2.270 72 V HA -0.226 3.894 4.120 0.000 0.000 0.245 72 V C 2.420 178.454 176.094 -0.100 0.000 1.043 72 V CA 1.682 63.786 62.300 -0.327 0.000 1.014 72 V CB -0.456 30.996 31.823 -0.618 0.000 0.645 72 V HN 0.320 nan 8.190 nan 0.000 0.447 73 L N -0.155 120.949 121.223 -0.198 0.000 2.046 73 L HA -0.110 4.231 4.340 0.000 0.000 0.208 73 L C -0.003 176.902 176.870 0.059 0.000 1.077 73 L CA 1.650 56.443 54.840 -0.079 0.000 0.747 73 L CB -1.994 39.823 42.059 -0.403 0.000 0.896 73 L HN 0.360 nan 8.230 nan 0.000 0.432 74 P HA -0.153 nan 4.420 nan 0.000 0.220 74 P C 1.913 179.254 177.300 0.068 0.000 1.148 74 P CA 1.222 64.374 63.100 0.086 0.000 0.803 74 P CB 0.119 31.867 31.700 0.081 0.000 0.782 75 L N -2.525 118.699 121.223 0.001 0.000 1.988 75 L HA -0.143 4.197 4.340 0.000 0.000 0.207 75 L C 2.381 179.241 176.870 -0.016 0.000 1.071 75 L CA 1.694 56.484 54.840 -0.084 0.000 0.744 75 L CB -0.937 40.960 42.059 -0.269 0.000 0.893 75 L HN 0.032 nan 8.230 nan 0.000 0.433 76 W N -0.976 120.367 121.300 0.071 0.000 2.317 76 W HA -0.288 4.372 4.660 0.000 0.000 0.318 76 W C 2.945 179.617 176.519 0.254 0.000 1.227 76 W CA 1.177 58.627 57.345 0.174 0.000 1.269 76 W CB -1.280 28.277 29.460 0.162 0.000 1.155 76 W HN 0.292 nan 8.180 nan 0.000 0.484 77 C N 1.019 120.589 119.300 0.450 0.000 2.413 77 C HA -0.116 4.344 4.460 0.000 0.000 0.276 77 C C 2.917 178.143 174.990 0.394 0.000 1.236 77 C CA 2.061 61.351 59.018 0.453 0.000 1.735 77 C CB -1.503 26.356 27.740 0.199 0.000 2.031 77 C HN 0.459 nan 8.230 nan 0.000 0.474 78 G N 0.401 109.341 108.800 0.233 0.000 2.480 78 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 78 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 78 G C 1.574 176.551 174.900 0.129 0.000 1.200 78 G CA 1.169 46.362 45.100 0.155 0.000 0.782 78 G HN 0.583 nan 8.290 nan 0.000 0.554 79 L N -0.342 120.942 121.223 0.102 0.000 2.191 79 L HA -0.036 4.304 4.340 0.000 0.000 0.212 79 L C 2.505 179.325 176.870 -0.083 0.000 1.103 79 L CA 1.320 56.175 54.840 0.024 0.000 0.769 79 L CB -0.502 41.550 42.059 -0.010 0.000 0.908 79 L HN 0.413 nan 8.230 nan 0.000 0.438 80 H N 0.324 119.398 119.070 0.007 0.000 2.290 80 H HA -0.165 4.391 4.556 0.000 0.000 0.298 80 H C 2.502 177.792 175.328 -0.064 0.000 1.087 80 H CA 1.896 57.962 56.048 0.031 0.000 1.291 80 H CB 0.194 30.031 29.762 0.126 0.000 1.369 80 H HN 0.128 nan 8.280 nan 0.000 0.492 81 R N -0.261 120.324 120.500 0.141 0.000 2.081 81 R HA -0.126 4.214 4.340 0.000 0.000 0.235 81 R C 2.583 178.857 176.300 -0.043 0.000 1.131 81 R CA 1.807 57.932 56.100 0.042 0.000 0.960 81 R CB -0.149 30.201 30.300 0.084 0.000 0.856 81 R HN 0.443 nan 8.270 nan 0.000 0.436 82 M N -0.495 119.042 119.600 -0.105 0.000 2.117 82 M HA -0.179 4.301 4.480 0.000 0.000 0.262 82 M C 2.303 178.260 176.300 -0.570 0.000 1.065 82 M CA 1.676 56.851 55.300 -0.209 0.000 1.114 82 M CB -0.680 31.878 32.600 -0.070 0.000 1.361 82 M HN 0.245 nan 8.290 nan 0.000 0.408 83 H N 0.298 118.732 119.070 -1.061 0.000 2.290 83 H HA -0.164 4.392 4.556 0.000 0.000 0.298 83 H C 1.929 176.917 175.328 -0.567 0.000 1.087 83 H CA 2.096 57.363 56.048 -1.301 0.000 1.291 83 H CB -0.464 28.624 29.762 -1.123 0.000 1.369 83 H HN 0.408 nan 8.280 nan 0.000 0.492 84 H N -0.679 118.050 119.070 -0.569 0.000 2.456 84 H HA -0.012 4.544 4.556 0.000 0.000 0.296 84 H C 2.176 177.364 175.328 -0.235 0.000 1.079 84 H CA 0.847 56.649 56.048 -0.410 0.000 1.322 84 H CB -0.092 29.528 29.762 -0.238 0.000 1.388 84 H HN 0.567 nan 8.280 nan 0.000 0.538 85 A N 1.188 123.950 122.820 -0.096 0.000 1.930 85 A HA -0.149 4.172 4.320 0.000 0.000 0.217 85 A C 2.380 179.937 177.584 -0.046 0.000 1.175 85 A CA 1.091 53.098 52.037 -0.051 0.000 0.627 85 A CB -0.282 18.694 19.000 -0.041 0.000 0.815 85 A HN 0.171 nan 8.150 nan 0.000 0.443 86 M N -0.674 118.873 119.600 -0.089 0.000 2.202 86 M HA -0.136 4.344 4.480 0.000 0.000 0.262 86 M C 1.965 178.247 176.300 -0.030 0.000 1.063 86 M CA 1.446 56.718 55.300 -0.045 0.000 1.097 86 M CB -1.785 30.805 32.600 -0.017 0.000 1.382 86 M HN 0.584 nan 8.290 nan 0.000 0.413 87 H N 1.065 120.043 119.070 -0.154 0.000 2.353 87 H HA -0.113 4.443 4.556 0.000 0.000 0.300 87 H C 1.082 176.370 175.328 -0.068 0.000 1.090 87 H CA 1.783 57.762 56.048 -0.115 0.000 1.327 87 H CB 0.006 29.662 29.762 -0.177 0.000 1.383 87 H HN 0.307 nan 8.280 nan 0.000 0.508 88 D N -0.052 120.413 120.400 0.108 0.000 2.194 88 D HA -0.038 4.602 4.640 0.000 0.000 0.204 88 D C 2.057 178.373 176.300 0.026 0.000 0.964 88 D CA 0.436 54.464 54.000 0.047 0.000 0.846 88 D CB -0.117 40.686 40.800 0.005 0.000 0.962 88 D HN 0.325 nan 8.370 nan 0.000 0.490 89 L N 0.034 121.261 121.223 0.007 0.000 2.599 89 L HA 0.147 4.487 4.340 0.000 0.000 0.230 89 L C 0.407 177.248 176.870 -0.047 0.000 1.141 89 L CA 0.084 54.914 54.840 -0.016 0.000 0.877 89 L CB -0.312 41.736 42.059 -0.018 0.000 1.009 89 L HN -0.068 nan 8.230 nan 0.000 0.447 90 K N 0.601 120.973 120.400 -0.047 0.000 3.069 90 K HA -0.185 4.135 4.320 0.000 0.000 0.267 90 K C -0.216 176.188 176.600 -0.327 0.000 1.082 90 K CA 0.496 56.699 56.287 -0.140 0.000 0.782 90 K CB -1.458 30.979 32.500 -0.105 0.000 1.230 90 K HN 0.322 nan 8.250 nan 0.000 0.488 91 I N 1.829 122.272 120.570 -0.211 0.000 2.291 91 I HA 0.074 4.244 4.170 0.000 0.000 0.292 91 I C 0.534 176.559 176.117 -0.154 0.000 1.064 91 I CA -0.505 60.677 61.300 -0.197 0.000 1.269 91 I CB 0.469 38.430 38.000 -0.066 0.000 1.418 91 I HN 0.094 nan 8.210 nan 0.000 0.485 92 H N 5.134 124.186 119.070 -0.030 0.000 2.819 92 H HA 0.358 4.914 4.556 0.000 0.000 0.303 92 H C -0.568 174.758 175.328 -0.003 0.000 1.058 92 H CA -0.624 55.401 56.048 -0.039 0.000 1.471 92 H CB 0.857 30.596 29.762 -0.039 0.000 1.480 92 H HN 0.269 nan 8.280 nan 0.000 0.517 93 V N 6.208 126.201 119.914 0.130 0.000 2.407 93 V HA 0.196 4.317 4.120 0.000 0.000 0.291 93 V C -1.867 174.292 176.094 0.108 0.000 1.018 93 V CA -1.833 60.536 62.300 0.115 0.000 0.842 93 V CB 1.429 33.349 31.823 0.162 0.000 0.996 93 V HN 0.775 nan 8.190 nan 0.000 0.426 94 P HA 0.194 nan 4.420 nan 0.000 0.265 94 P C 0.359 177.713 177.300 0.090 0.000 1.193 94 P CA 0.508 63.646 63.100 0.064 0.000 0.765 94 P CB 0.846 32.564 31.700 0.030 0.000 0.823 95 A N 2.890 125.786 122.820 0.127 0.000 2.640 95 A HA -0.171 4.149 4.320 0.000 0.000 0.300 95 A C 1.739 179.478 177.584 0.258 0.000 1.499 95 A CA 1.095 53.274 52.037 0.236 0.000 0.759 95 A CB -2.198 16.893 19.000 0.151 0.000 1.048 95 A HN 0.776 nan 8.150 nan 0.000 0.450 96 G N -0.312 108.619 108.800 0.218 0.000 2.491 96 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 96 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 96 G C 1.427 176.380 174.900 0.088 0.000 1.180 96 G CA 1.337 46.589 45.100 0.253 0.000 0.774 96 G HN 0.743 nan 8.290 nan 0.000 0.562 97 K N -0.594 119.766 120.400 -0.066 0.000 2.063 97 K HA -0.152 4.168 4.320 0.000 0.000 0.208 97 K C 2.305 178.852 176.600 -0.088 0.000 1.048 97 K CA 1.528 57.684 56.287 -0.218 0.000 0.928 97 K CB -0.254 32.098 32.500 -0.247 0.000 0.713 97 K HN 0.554 nan 8.250 nan 0.000 0.442 98 W N 0.328 121.650 121.300 0.037 0.000 2.407 98 W HA -0.135 4.525 4.660 -0.000 0.000 0.305 98 W C 2.095 178.595 176.519 -0.032 0.000 1.196 98 W CA 0.228 57.594 57.345 0.036 0.000 1.311 98 W CB -0.872 28.601 29.460 0.022 0.000 1.135 98 W HN -0.211 nan 8.180 nan 0.000 0.514 99 V N 0.415 120.404 119.914 0.124 0.000 2.219 99 V HA -0.355 3.765 4.120 0.000 0.000 0.248 99 V C 1.906 177.836 176.094 -0.273 0.000 1.053 99 V CA 2.045 64.263 62.300 -0.136 0.000 1.009 99 V CB -1.134 30.514 31.823 -0.293 0.000 0.636 99 V HN 0.064 nan 8.190 nan 0.000 0.445 100 F N -1.282 118.529 119.950 -0.230 0.000 2.074 100 F HA -0.077 4.450 4.527 0.000 0.000 0.293 100 F C 2.347 177.911 175.800 -0.394 0.000 1.116 100 F CA 1.837 59.606 58.000 -0.385 0.000 1.212 100 F CB -0.849 37.785 39.000 -0.610 0.000 0.998 100 F HN 0.070 nan 8.300 nan 0.000 0.471 101 Y N -0.007 120.279 120.300 -0.024 0.000 2.293 101 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 101 Y C 2.598 178.488 175.900 -0.016 0.000 1.137 101 Y CA 0.696 58.782 58.100 -0.024 0.000 1.202 101 Y CB -1.177 37.265 38.460 -0.029 0.000 0.990 101 Y HN 0.070 nan 8.280 nan 0.000 0.537 102 G N 0.446 109.326 108.800 0.133 0.000 2.459 102 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 102 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 102 G C 1.604 176.508 174.900 0.006 0.000 1.183 102 G CA 1.191 46.361 45.100 0.116 0.000 0.776 102 G HN 0.317 nan 8.290 nan 0.000 0.552 103 L N 1.499 122.684 121.223 -0.063 0.000 2.012 103 L HA 0.027 4.367 4.340 0.000 0.000 0.210 103 L C 3.146 179.902 176.870 -0.191 0.000 1.073 103 L CA 2.251 57.019 54.840 -0.120 0.000 0.748 103 L CB -0.879 41.084 42.059 -0.160 0.000 0.891 103 L HN 0.286 nan 8.230 nan 0.000 0.431 104 A N -0.316 122.335 122.820 -0.283 0.000 1.859 104 A HA -0.268 4.052 4.320 0.000 0.000 0.218 104 A C 2.464 179.665 177.584 -0.638 0.000 1.209 104 A CA 2.679 54.353 52.037 -0.605 0.000 0.639 104 A CB -1.527 16.946 19.000 -0.879 0.000 0.835 104 A HN 0.609 nan 8.150 nan 0.000 0.450 105 A N -0.677 121.891 122.820 -0.420 0.000 1.978 105 A HA -0.089 4.231 4.320 0.000 0.000 0.220 105 A C 2.131 179.709 177.584 -0.010 0.000 1.170 105 A CA 1.596 53.602 52.037 -0.052 0.000 0.636 105 A CB -0.653 18.483 19.000 0.227 0.000 0.810 105 A HN 0.547 nan 8.150 nan 0.000 0.448 106 I N -0.557 119.985 120.570 -0.047 0.000 2.113 106 I HA -0.277 3.893 4.170 0.000 0.000 0.238 106 I C 2.302 178.393 176.117 -0.043 0.000 1.070 106 I CA 1.423 62.709 61.300 -0.023 0.000 1.332 106 I CB -0.345 37.637 38.000 -0.030 0.000 1.044 106 I HN 0.283 nan 8.210 nan 0.000 0.402 107 L N -0.086 121.076 121.223 -0.103 0.000 2.191 107 L HA -0.184 4.156 4.340 0.000 0.000 0.212 107 L C 2.534 179.348 176.870 -0.092 0.000 1.103 107 L CA 1.255 56.032 54.840 -0.105 0.000 0.769 107 L CB -1.013 40.955 42.059 -0.152 0.000 0.908 107 L HN 0.284 nan 8.230 nan 0.000 0.438 108 T N -0.663 113.827 114.554 -0.106 0.000 2.684 108 T HA -0.164 4.186 4.350 0.000 0.000 0.267 108 T C 2.015 176.782 174.700 0.111 0.000 1.036 108 T CA 1.505 63.600 62.100 -0.008 0.000 1.148 108 T CB -0.310 68.641 68.868 0.138 0.000 0.863 108 T HN 0.086 nan 8.240 nan 0.000 0.436 109 V N 1.288 121.260 119.914 0.096 0.000 2.358 109 V HA -0.143 3.977 4.120 0.000 0.000 0.246 109 V C 2.720 178.860 176.094 0.078 0.000 1.047 109 V CA 1.192 63.554 62.300 0.104 0.000 1.035 109 V CB -0.783 31.086 31.823 0.077 0.000 0.658 109 V HN 0.313 nan 8.190 nan 0.000 0.452 110 V N 0.004 119.943 119.914 0.041 0.000 2.282 110 V HA -0.327 3.793 4.120 0.000 0.000 0.249 110 V C 2.571 178.690 176.094 0.043 0.000 1.057 110 V CA 2.780 65.096 62.300 0.026 0.000 1.032 110 V CB -1.207 30.615 31.823 -0.000 0.000 0.645 110 V HN 0.607 nan 8.190 nan 0.000 0.447 111 T N 0.419 115.003 114.554 0.051 0.000 2.652 111 T HA -0.206 4.144 4.350 0.000 0.000 0.267 111 T C 1.910 176.716 174.700 0.176 0.000 1.039 111 T CA 1.910 64.061 62.100 0.086 0.000 1.153 111 T CB -0.438 68.448 68.868 0.030 0.000 0.863 111 T HN 0.313 nan 8.240 nan 0.000 0.428 112 L N 0.782 122.161 121.223 0.261 0.000 2.129 112 L HA -0.032 4.308 4.340 0.000 0.000 0.212 112 L C 1.995 178.896 176.870 0.051 0.000 1.087 112 L CA 1.371 56.328 54.840 0.194 0.000 0.757 112 L CB -0.650 41.525 42.059 0.194 0.000 0.896 112 L HN 0.301 nan 8.230 nan 0.000 0.434 113 I N -0.840 119.763 120.570 0.054 0.000 2.110 113 I HA -0.211 3.959 4.170 0.000 0.000 0.236 113 I C 2.514 178.639 176.117 0.014 0.000 1.068 113 I CA 1.485 62.799 61.300 0.023 0.000 1.333 113 I CB -1.133 36.881 38.000 0.024 0.000 1.054 113 I HN 0.359 nan 8.210 nan 0.000 0.402 114 G N -0.058 108.758 108.800 0.026 0.000 2.469 114 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 114 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 114 G C 1.746 176.650 174.900 0.007 0.000 1.136 114 G CA 1.059 46.170 45.100 0.019 0.000 0.759 114 G HN 0.307 nan 8.290 nan 0.000 0.562 115 V N 0.815 120.736 119.914 0.012 0.000 2.809 115 V HA -0.073 4.048 4.120 0.000 0.000 0.256 115 V C 2.676 178.725 176.094 -0.076 0.000 1.080 115 V CA 1.919 64.204 62.300 -0.024 0.000 1.102 115 V CB 0.288 32.111 31.823 0.001 0.000 0.705 115 V HN 0.401 nan 8.190 nan 0.000 0.475 116 V N -5.022 114.852 119.914 -0.066 0.000 3.635 116 V HA 0.120 4.240 4.120 0.000 0.000 0.266 116 V C 1.954 178.024 176.094 -0.040 0.000 1.316 116 V CA 1.153 63.410 62.300 -0.071 0.000 1.060 116 V CB -0.110 31.664 31.823 -0.083 0.000 0.820 116 V HN 0.379 nan 8.190 nan 0.000 0.447 117 T N 0.990 115.530 114.554 -0.024 0.000 2.809 117 T HA 0.199 4.549 4.350 0.000 0.000 0.260 117 T C 1.073 175.767 174.700 -0.009 0.000 1.039 117 T CA 1.368 63.461 62.100 -0.011 0.000 1.141 117 T CB -0.048 68.819 68.868 -0.001 0.000 0.869 117 T HN 0.426 nan 8.240 nan 0.000 0.437 118 I N 0.000 120.563 120.570 -0.012 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 118 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494