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 2xok_1_M DATA FIRST_RESID 1 DATA SEQUENCE MQLVLAAKYI GAGISTIGLL GAGIGIAIVF AALINGVSRN PSIKDTVFPM DATA SEQUENCE AILGFALSEA TGLFCLMVSF LLL 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 0.000 1 M C 0.000 176.281 176.300 -0.032 0.000 0.000 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.000 1 M CB 0.000 32.592 32.600 -0.014 0.000 0.000 2 Q N 1.490 121.267 119.800 -0.038 0.000 2.378 2 Q HA 0.298 4.639 4.340 0.000 0.000 0.216 2 Q C 1.211 177.169 176.000 -0.069 0.000 0.892 2 Q CA 0.518 56.286 55.803 -0.058 0.000 0.931 2 Q CB 0.732 29.438 28.738 -0.054 0.000 1.086 2 Q HN 0.813 nan 8.270 nan 0.000 0.528 3 L N -0.450 120.744 121.223 -0.049 0.000 2.209 3 L HA -0.043 4.297 4.340 0.000 0.000 0.207 3 L C 2.001 178.848 176.870 -0.039 0.000 1.094 3 L CA 0.322 55.135 54.840 -0.045 0.000 0.790 3 L CB 0.164 42.206 42.059 -0.029 0.000 0.932 3 L HN 0.064 nan 8.230 nan 0.000 0.447 4 V N -0.067 119.829 119.914 -0.029 0.000 2.515 4 V HA -0.268 3.852 4.120 0.000 0.000 0.250 4 V C 2.252 178.337 176.094 -0.015 0.000 1.058 4 V CA 1.432 63.724 62.300 -0.013 0.000 1.064 4 V CB -0.227 31.594 31.823 -0.003 0.000 0.675 4 V HN 0.346 nan 8.190 nan 0.000 0.461 5 L N -0.327 120.861 121.223 -0.058 0.000 2.095 5 L HA -0.037 4.303 4.340 0.000 0.000 0.204 5 L C 2.653 179.373 176.870 -0.249 0.000 1.080 5 L CA 1.304 56.069 54.840 -0.124 0.000 0.759 5 L CB -0.542 41.411 42.059 -0.178 0.000 0.914 5 L HN 0.330 nan 8.230 nan 0.000 0.439 6 A N -0.134 122.566 122.820 -0.201 0.000 1.858 6 A HA -0.191 4.129 4.320 0.000 0.000 0.216 6 A C 2.353 179.904 177.584 -0.054 0.000 1.190 6 A CA 1.789 53.717 52.037 -0.181 0.000 0.617 6 A CB -0.843 18.089 19.000 -0.114 0.000 0.827 6 A HN 0.403 nan 8.150 nan 0.000 0.443 7 A N -1.032 121.778 122.820 -0.015 0.000 2.168 7 A HA -0.009 4.311 4.320 0.000 0.000 0.215 7 A C 1.992 179.614 177.584 0.064 0.000 1.152 7 A CA 1.547 53.598 52.037 0.023 0.000 0.716 7 A CB -0.360 18.646 19.000 0.010 0.000 0.794 7 A HN 0.546 nan 8.150 nan 0.000 0.465 8 K N -1.404 119.057 120.400 0.101 0.000 2.155 8 K HA -0.071 4.249 4.320 0.000 0.000 0.203 8 K C 1.374 178.125 176.600 0.251 0.000 1.052 8 K CA 1.255 57.642 56.287 0.166 0.000 0.948 8 K CB -0.192 32.432 32.500 0.207 0.000 0.728 8 K HN 0.709 nan 8.250 nan 0.000 0.448 9 Y N -0.265 120.020 120.300 -0.026 0.000 2.347 9 Y HA -0.015 4.535 4.550 0.000 0.000 0.294 9 Y C 2.053 177.933 175.900 -0.033 0.000 1.117 9 Y CA 0.142 58.221 58.100 -0.035 0.000 1.184 9 Y CB 0.227 38.669 38.460 -0.030 0.000 1.047 9 Y HN -0.041 nan 8.280 nan 0.000 0.546 10 I N -0.375 120.279 120.570 0.140 0.000 2.252 10 I HA -0.220 3.951 4.170 0.000 0.000 0.245 10 I C 2.623 178.762 176.117 0.037 0.000 1.102 10 I CA 1.385 62.723 61.300 0.064 0.000 1.385 10 I CB -0.694 37.333 38.000 0.044 0.000 1.064 10 I HN 0.252 nan 8.210 nan 0.000 0.414 11 G N 0.452 109.277 108.800 0.042 0.000 2.450 11 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 11 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 11 G C 1.758 176.659 174.900 0.002 0.000 1.130 11 G CA 0.870 45.984 45.100 0.023 0.000 0.760 11 G HN 0.504 nan 8.290 nan 0.000 0.557 12 A N 0.419 123.229 122.820 -0.017 0.000 2.021 12 A HA 0.342 4.662 4.320 0.000 0.000 0.216 12 A C 2.591 180.130 177.584 -0.074 0.000 1.163 12 A CA 1.639 53.632 52.037 -0.073 0.000 0.676 12 A CB -0.525 18.382 19.000 -0.155 0.000 0.818 12 A HN 0.430 nan 8.150 nan 0.000 0.453 13 G N -0.110 108.662 108.800 -0.047 0.000 2.408 13 G HA2 -0.052 3.909 3.960 0.000 0.000 0.215 13 G HA3 -0.052 3.909 3.960 0.000 0.000 0.215 13 G C 1.370 176.260 174.900 -0.018 0.000 1.156 13 G CA 0.881 45.960 45.100 -0.036 0.000 0.793 13 G HN 0.343 nan 8.290 nan 0.000 0.535 14 I N 1.778 122.344 120.570 -0.007 0.000 2.394 14 I HA -0.093 4.077 4.170 0.000 0.000 0.251 14 I C 2.569 178.687 176.117 0.001 0.000 1.136 14 I CA 0.978 62.278 61.300 0.000 0.000 1.425 14 I CB -0.724 37.280 38.000 0.005 0.000 1.079 14 I HN 0.097 nan 8.210 nan 0.000 0.425 15 S N 0.628 116.327 115.700 -0.002 0.000 2.474 15 S HA -0.098 4.373 4.470 0.000 0.000 0.235 15 S C 1.831 176.439 174.600 0.012 0.000 0.997 15 S CA 1.435 59.639 58.200 0.008 0.000 0.949 15 S CB -0.318 62.887 63.200 0.009 0.000 0.766 15 S HN 0.555 nan 8.310 nan 0.000 0.517 16 T N 1.153 115.707 114.554 0.001 0.000 3.085 16 T HA 0.177 4.527 4.350 0.000 0.000 0.263 16 T C 1.498 176.205 174.700 0.012 0.000 1.127 16 T CA 0.317 62.421 62.100 0.006 0.000 1.103 16 T CB -0.303 68.558 68.868 -0.010 0.000 0.921 16 T HN 0.253 nan 8.240 nan 0.000 0.510 17 I N 2.221 122.797 120.570 0.010 0.000 2.493 17 I HA 0.047 4.217 4.170 0.000 0.000 0.254 17 I C 2.676 178.803 176.117 0.017 0.000 1.160 17 I CA 0.810 62.117 61.300 0.012 0.000 1.445 17 I CB -0.641 37.364 38.000 0.009 0.000 1.086 17 I HN 0.332 nan 8.210 nan 0.000 0.433 18 G N 0.257 109.070 108.800 0.021 0.000 2.470 18 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 18 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 18 G C 1.630 176.548 174.900 0.031 0.000 1.121 18 G CA 0.356 45.472 45.100 0.027 0.000 0.766 18 G HN 0.350 nan 8.290 nan 0.000 0.553 19 L N -0.194 121.048 121.223 0.031 0.000 2.376 19 L HA 0.161 4.501 4.340 0.000 0.000 0.219 19 L C 2.584 179.471 176.870 0.029 0.000 1.133 19 L CA -0.049 54.811 54.840 0.033 0.000 0.816 19 L CB -0.192 41.889 42.059 0.036 0.000 0.933 19 L HN 0.205 nan 8.230 nan 0.000 0.449 20 L N -0.086 121.151 121.223 0.024 0.000 2.079 20 L HA -0.186 4.154 4.340 0.000 0.000 0.210 20 L C 2.361 179.245 176.870 0.024 0.000 1.081 20 L CA 1.708 56.561 54.840 0.021 0.000 0.752 20 L CB -0.433 41.636 42.059 0.017 0.000 0.896 20 L HN 0.287 nan 8.230 nan 0.000 0.433 21 G N -1.537 107.278 108.800 0.025 0.000 2.394 21 G HA2 -0.178 3.783 3.960 0.000 0.000 0.215 21 G HA3 -0.178 3.783 3.960 0.000 0.000 0.215 21 G C 1.573 176.492 174.900 0.031 0.000 1.165 21 G CA 0.561 45.676 45.100 0.026 0.000 0.784 21 G HN 0.529 nan 8.290 nan 0.000 0.535 22 A N 0.746 123.586 122.820 0.033 0.000 1.968 22 A HA 0.276 4.596 4.320 0.000 0.000 0.217 22 A C 2.611 180.226 177.584 0.051 0.000 1.169 22 A CA 1.785 53.844 52.037 0.037 0.000 0.638 22 A CB -0.769 18.249 19.000 0.030 0.000 0.812 22 A HN 0.441 nan 8.150 nan 0.000 0.446 23 G N 0.142 108.968 108.800 0.043 0.000 2.404 23 G HA2 -0.168 3.793 3.960 0.000 0.000 0.215 23 G HA3 -0.168 3.793 3.960 0.000 0.000 0.215 23 G C 1.514 176.439 174.900 0.042 0.000 1.174 23 G CA 1.125 46.249 45.100 0.041 0.000 0.780 23 G HN 0.445 nan 8.290 nan 0.000 0.537 24 I N 1.223 121.816 120.570 0.038 0.000 2.315 24 I HA -0.039 4.131 4.170 0.000 0.000 0.248 24 I C 3.064 179.214 176.117 0.055 0.000 1.117 24 I CA 0.785 62.108 61.300 0.040 0.000 1.404 24 I CB -0.356 37.662 38.000 0.031 0.000 1.071 24 I HN 0.250 nan 8.210 nan 0.000 0.419 25 G N 1.668 110.503 108.800 0.058 0.000 2.476 25 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 25 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 25 G C 1.543 176.510 174.900 0.112 0.000 1.164 25 G CA 0.700 45.841 45.100 0.069 0.000 0.768 25 G HN 0.184 nan 8.290 nan 0.000 0.560 26 I N 1.991 122.649 120.570 0.147 0.000 2.179 26 I HA -0.125 4.045 4.170 0.000 0.000 0.242 26 I C 3.313 179.581 176.117 0.250 0.000 1.088 26 I CA 1.059 62.512 61.300 0.255 0.000 1.357 26 I CB -1.544 36.605 38.000 0.249 0.000 1.051 26 I HN 0.268 nan 8.210 nan 0.000 0.409 27 A N 1.268 124.168 122.820 0.133 0.000 1.892 27 A HA -0.226 4.094 4.320 0.000 0.000 0.218 27 A C 2.434 180.098 177.584 0.134 0.000 1.188 27 A CA 1.811 53.913 52.037 0.109 0.000 0.631 27 A CB -0.945 18.088 19.000 0.056 0.000 0.822 27 A HN 0.390 nan 8.150 nan 0.000 0.447 28 I N -0.673 119.959 120.570 0.104 0.000 2.163 28 I HA -0.252 3.918 4.170 0.000 0.000 0.243 28 I C 2.389 178.551 176.117 0.075 0.000 1.085 28 I CA 1.484 62.830 61.300 0.077 0.000 1.347 28 I CB -0.298 37.735 38.000 0.055 0.000 1.044 28 I HN 0.191 nan 8.210 nan 0.000 0.408 29 V N 0.156 120.126 119.914 0.094 0.000 2.358 29 V HA -0.269 3.851 4.120 0.000 0.000 0.246 29 V C 2.176 178.243 176.094 -0.044 0.000 1.047 29 V CA 1.852 64.162 62.300 0.018 0.000 1.035 29 V CB -0.592 31.235 31.823 0.006 0.000 0.658 29 V HN 0.234 nan 8.190 nan 0.000 0.452 30 F N 0.575 120.509 119.950 -0.027 0.000 2.186 30 F HA -0.073 4.454 4.527 0.000 0.000 0.299 30 F C 2.390 178.178 175.800 -0.020 0.000 1.090 30 F CA 1.317 59.290 58.000 -0.045 0.000 1.307 30 F CB -0.678 38.294 39.000 -0.047 0.000 1.019 30 F HN 0.087 nan 8.300 nan 0.000 0.489 31 A N -0.140 122.775 122.820 0.159 0.000 1.902 31 A HA -0.089 4.231 4.320 0.000 0.000 0.217 31 A C 2.362 179.974 177.584 0.047 0.000 1.181 31 A CA 1.707 53.799 52.037 0.091 0.000 0.623 31 A CB -1.255 17.788 19.000 0.072 0.000 0.818 31 A HN 0.297 nan 8.150 nan 0.000 0.443 32 A N -0.433 122.400 122.820 0.022 0.000 2.015 32 A HA 0.044 4.364 4.320 0.000 0.000 0.219 32 A C 2.091 179.661 177.584 -0.024 0.000 1.163 32 A CA 1.342 53.377 52.037 -0.003 0.000 0.646 32 A CB -0.435 18.557 19.000 -0.013 0.000 0.806 32 A HN 0.569 nan 8.150 nan 0.000 0.448 33 L N 0.850 122.036 121.223 -0.061 0.000 2.056 33 L HA -0.120 4.220 4.340 0.000 0.000 0.207 33 L C 2.286 179.155 176.870 -0.003 0.000 1.078 33 L CA 2.570 57.355 54.840 -0.091 0.000 0.749 33 L CB -0.699 41.198 42.059 -0.270 0.000 0.901 33 L HN 0.634 nan 8.230 nan 0.000 0.433 34 I N -2.706 117.884 120.570 0.034 0.000 2.500 34 I HA -0.135 4.035 4.170 0.000 0.000 0.252 34 I C 1.986 178.128 176.117 0.042 0.000 1.142 34 I CA 0.961 62.299 61.300 0.062 0.000 1.451 34 I CB -0.692 37.361 38.000 0.088 0.000 1.093 34 I HN 0.192 nan 8.210 nan 0.000 0.430 35 N N 2.090 120.808 118.700 0.031 0.000 2.270 35 N HA -0.037 4.703 4.740 0.000 0.000 0.181 35 N C 1.989 177.510 175.510 0.018 0.000 1.016 35 N CA 1.572 54.636 53.050 0.023 0.000 0.870 35 N CB -0.347 38.152 38.487 0.020 0.000 0.979 35 N HN 0.558 nan 8.380 nan 0.000 0.431 36 G N -0.148 108.660 108.800 0.013 0.000 2.448 36 G HA2 -0.104 3.857 3.960 0.000 0.000 0.218 36 G HA3 -0.104 3.857 3.960 0.000 0.000 0.218 36 G C 1.511 176.422 174.900 0.018 0.000 1.135 36 G CA 0.372 45.478 45.100 0.010 0.000 0.784 36 G HN 0.196 nan 8.290 nan 0.000 0.543 37 V N 1.089 121.020 119.914 0.027 0.000 3.129 37 V HA -0.041 4.079 4.120 0.000 0.000 0.259 37 V C 2.524 178.634 176.094 0.026 0.000 1.116 37 V CA 1.483 63.803 62.300 0.034 0.000 1.127 37 V CB 0.197 32.053 31.823 0.056 0.000 0.742 37 V HN 0.307 nan 8.190 nan 0.000 0.474 38 S N 0.199 115.914 115.700 0.025 0.000 2.595 38 S HA -0.035 4.435 4.470 0.000 0.000 0.235 38 S C 1.724 176.333 174.600 0.015 0.000 0.974 38 S CA 0.769 58.981 58.200 0.020 0.000 0.942 38 S CB -0.136 63.076 63.200 0.020 0.000 0.766 38 S HN 0.510 nan 8.310 nan 0.000 0.536 39 R N 0.046 120.555 120.500 0.014 0.000 2.556 39 R HA 0.288 4.628 4.340 0.000 0.000 0.276 39 R C 0.279 176.585 176.300 0.010 0.000 0.931 39 R CA -0.183 55.923 56.100 0.011 0.000 1.061 39 R CB 0.201 30.507 30.300 0.010 0.000 1.432 39 R HN 0.108 nan 8.270 nan 0.000 0.547 40 N N -0.408 118.300 118.700 0.013 0.000 3.057 40 N HA -0.190 4.550 4.740 0.000 0.000 0.194 40 N C -2.030 173.487 175.510 0.010 0.000 0.872 40 N CA 1.309 54.367 53.050 0.012 0.000 0.916 40 N CB -1.332 37.160 38.487 0.008 0.000 0.864 40 N HN -0.005 nan 8.380 nan 0.000 0.641 41 P HA 0.077 nan 4.420 nan 0.000 0.222 41 P C -0.245 177.058 177.300 0.005 0.000 1.153 41 P CA 1.241 64.345 63.100 0.006 0.000 0.798 41 P CB 0.112 31.814 31.700 0.005 0.000 0.796 42 S N -1.361 114.345 115.700 0.009 0.000 2.533 42 S HA 0.407 4.877 4.470 0.000 0.000 0.271 42 S C 0.482 175.093 174.600 0.018 0.000 1.143 42 S CA -0.781 57.423 58.200 0.007 0.000 0.891 42 S CB 0.942 64.142 63.200 0.001 0.000 1.105 42 S HN 0.010 nan 8.310 nan 0.000 0.468 43 I N -0.737 119.838 120.570 0.008 0.000 2.585 43 I HA 0.425 4.595 4.170 0.000 0.000 0.254 43 I C 1.736 177.854 176.117 0.001 0.000 1.129 43 I CA 0.850 62.164 61.300 0.023 0.000 1.455 43 I CB -0.176 37.813 38.000 -0.018 0.000 1.111 43 I HN 0.569 nan 8.210 nan 0.000 0.433 44 K N 1.158 121.533 120.400 -0.042 0.000 2.525 44 K HA 0.080 4.400 4.320 0.000 0.000 0.192 44 K C -0.483 176.116 176.600 -0.002 0.000 1.029 44 K CA 0.326 56.580 56.287 -0.054 0.000 1.029 44 K CB -0.283 32.178 32.500 -0.065 0.000 0.814 44 K HN 0.438 nan 8.250 nan 0.000 0.503 45 D N -1.619 118.793 120.400 0.021 0.000 2.863 45 D HA 0.206 4.846 4.640 0.000 0.000 0.245 45 D C -0.288 176.035 176.300 0.038 0.000 1.211 45 D CA 0.044 54.059 54.000 0.025 0.000 0.888 45 D CB 1.501 42.308 40.800 0.012 0.000 1.483 45 D HN 0.030 nan 8.370 nan 0.000 0.533 46 T N 1.006 115.583 114.554 0.038 0.000 12.057 46 T HA -0.258 4.092 4.350 0.000 0.000 0.412 46 T C 1.599 176.318 174.700 0.032 0.000 1.495 46 T CA 1.955 64.072 62.100 0.030 0.000 2.454 46 T CB -0.974 67.904 68.868 0.018 0.000 2.808 46 T HN 0.322 nan 8.240 nan 0.000 0.847 47 V N 0.297 120.242 119.914 0.051 0.000 2.239 47 V HA 0.038 4.158 4.120 0.000 0.000 0.242 47 V C 1.773 177.885 176.094 0.031 0.000 1.038 47 V CA 2.514 64.837 62.300 0.039 0.000 1.002 47 V CB -0.782 31.081 31.823 0.066 0.000 0.641 47 V HN 0.454 nan 8.190 nan 0.000 0.449 48 F N 1.172 121.085 119.950 -0.061 0.000 2.171 48 F HA -0.016 4.511 4.527 0.000 0.000 0.300 48 F C -0.095 175.675 175.800 -0.049 0.000 1.090 48 F CA 1.545 59.502 58.000 -0.072 0.000 1.293 48 F CB -1.525 37.443 39.000 -0.053 0.000 1.013 48 F HN 0.237 nan 8.300 nan 0.000 0.486 49 P HA -0.192 nan 4.420 nan 0.000 0.221 49 P C 1.163 178.469 177.300 0.009 0.000 1.141 49 P CA 1.789 64.929 63.100 0.066 0.000 0.794 49 P CB -0.122 31.610 31.700 0.053 0.000 0.764 50 M N -3.827 115.751 119.600 -0.037 0.000 2.251 50 M HA 0.234 4.714 4.480 0.000 0.000 0.308 50 M C 1.640 177.857 176.300 -0.138 0.000 0.967 50 M CA 0.151 55.413 55.300 -0.063 0.000 1.103 50 M CB 0.366 32.940 32.600 -0.044 0.000 1.815 50 M HN -0.193 nan 8.290 nan 0.000 0.623 51 A N 0.784 123.445 122.820 -0.266 0.000 2.168 51 A HA 0.058 4.378 4.320 0.000 0.000 0.215 51 A C 1.711 178.978 177.584 -0.528 0.000 1.152 51 A CA 1.100 52.843 52.037 -0.490 0.000 0.716 51 A CB -0.624 17.909 19.000 -0.777 0.000 0.794 51 A HN 0.539 nan 8.150 nan 0.000 0.465 52 I N -2.409 117.986 120.570 -0.291 0.000 4.139 52 I HA 0.148 4.318 4.170 0.000 0.000 0.320 52 I C 1.961 178.150 176.117 0.120 0.000 1.290 52 I CA 0.052 61.347 61.300 -0.008 0.000 1.253 52 I CB -0.051 37.965 38.000 0.027 0.000 1.122 52 I HN 0.207 nan 8.210 nan 0.000 0.421 53 L N 1.599 122.832 121.223 0.017 0.000 2.083 53 L HA -0.074 4.266 4.340 0.000 0.000 0.209 53 L C 2.405 179.273 176.870 -0.003 0.000 1.083 53 L CA 1.962 56.809 54.840 0.011 0.000 0.752 53 L CB -0.386 41.669 42.059 -0.007 0.000 0.899 53 L HN 0.317 nan 8.230 nan 0.000 0.433 54 G N -0.861 107.930 108.800 -0.014 0.000 2.408 54 G HA2 -0.340 3.620 3.960 0.000 0.000 0.217 54 G HA3 -0.340 3.620 3.960 0.000 0.000 0.217 54 G C 1.412 176.339 174.900 0.044 0.000 1.150 54 G CA 0.697 45.793 45.100 -0.007 0.000 0.776 54 G HN 0.485 nan 8.290 nan 0.000 0.542 55 F N 2.589 122.521 119.950 -0.030 0.000 2.134 55 F HA 0.091 4.618 4.527 0.000 0.000 0.299 55 F C 2.652 178.476 175.800 0.040 0.000 1.097 55 F CA 1.317 59.353 58.000 0.060 0.000 1.264 55 F CB -0.421 38.677 39.000 0.163 0.000 1.001 55 F HN 0.216 nan 8.300 nan 0.000 0.479 56 A N 1.160 123.774 122.820 -0.344 0.000 1.877 56 A HA -0.123 4.197 4.320 0.000 0.000 0.216 56 A C 2.272 179.677 177.584 -0.298 0.000 1.186 56 A CA 1.903 53.678 52.037 -0.436 0.000 0.620 56 A CB -1.314 17.603 19.000 -0.139 0.000 0.822 56 A HN 0.520 nan 8.150 nan 0.000 0.443 57 L N -0.723 120.408 121.223 -0.154 0.000 2.376 57 L HA -0.044 4.296 4.340 0.000 0.000 0.219 57 L C 2.536 179.358 176.870 -0.079 0.000 1.133 57 L CA 1.184 55.972 54.840 -0.088 0.000 0.816 57 L CB -0.162 41.873 42.059 -0.041 0.000 0.933 57 L HN 0.460 nan 8.230 nan 0.000 0.449 58 S N -1.057 114.575 115.700 -0.112 0.000 2.503 58 S HA -0.018 4.452 4.470 0.000 0.000 0.215 58 S C 1.677 176.215 174.600 -0.103 0.000 1.003 58 S CA 0.083 58.245 58.200 -0.064 0.000 0.910 58 S CB 0.196 63.397 63.200 0.001 0.000 0.790 58 S HN 0.348 nan 8.310 nan 0.000 0.514 59 E N 0.298 120.343 120.200 -0.258 0.000 2.474 59 E HA 0.230 4.580 4.350 0.000 0.000 0.194 59 E C 1.617 178.101 176.600 -0.193 0.000 1.041 59 E CA 0.353 56.600 56.400 -0.255 0.000 0.874 59 E CB 0.178 29.581 29.700 -0.495 0.000 0.914 59 E HN 0.561 nan 8.360 nan 0.000 0.498 60 A N 0.263 122.981 122.820 -0.169 0.000 2.121 60 A HA -0.090 4.230 4.320 0.000 0.000 0.218 60 A C 2.163 179.765 177.584 0.030 0.000 1.154 60 A CA 1.259 53.232 52.037 -0.107 0.000 0.679 60 A CB -0.367 18.596 19.000 -0.061 0.000 0.795 60 A HN 0.147 nan 8.150 nan 0.000 0.458 61 T N -0.290 114.285 114.554 0.034 0.000 2.701 61 T HA -0.030 4.320 4.350 0.000 0.000 0.263 61 T C 2.020 176.766 174.700 0.077 0.000 1.040 61 T CA 1.445 63.594 62.100 0.083 0.000 1.147 61 T CB -0.569 68.325 68.868 0.043 0.000 0.865 61 T HN 0.545 nan 8.240 nan 0.000 0.426 62 G N 1.048 109.860 108.800 0.021 0.000 2.422 62 G HA2 -0.081 3.879 3.960 0.000 0.000 0.218 62 G HA3 -0.081 3.879 3.960 0.000 0.000 0.218 62 G C 1.498 176.406 174.900 0.013 0.000 1.140 62 G CA 0.377 45.490 45.100 0.022 0.000 0.775 62 G HN 0.422 nan 8.290 nan 0.000 0.545 63 L N -1.019 120.174 121.223 -0.050 0.000 2.109 63 L HA 0.158 4.498 4.340 0.000 0.000 0.207 63 L C 2.492 179.308 176.870 -0.091 0.000 1.086 63 L CA 0.614 55.382 54.840 -0.120 0.000 0.760 63 L CB -0.285 41.627 42.059 -0.244 0.000 0.910 63 L HN 0.165 nan 8.230 nan 0.000 0.437 64 F N -1.849 118.093 119.950 -0.013 0.000 2.661 64 F HA -0.170 4.357 4.527 0.000 0.000 0.298 64 F C 2.383 178.189 175.800 0.012 0.000 1.137 64 F CA 0.183 58.181 58.000 -0.003 0.000 1.454 64 F CB 0.112 39.106 39.000 -0.010 0.000 1.103 64 F HN 0.203 nan 8.300 nan 0.000 0.577 65 C N -0.659 118.755 119.300 0.190 0.000 2.525 65 C HA 0.118 4.578 4.460 0.000 0.000 0.291 65 C C 2.460 177.523 174.990 0.122 0.000 1.351 65 C CA 0.017 59.112 59.018 0.129 0.000 1.771 65 C CB -0.920 26.876 27.740 0.093 0.000 2.177 65 C HN 0.447 nan 8.230 nan 0.000 0.510 66 L N 0.682 121.981 121.223 0.127 0.000 2.291 66 L HA 0.099 4.439 4.340 0.000 0.000 0.214 66 L C 2.219 179.240 176.870 0.251 0.000 1.120 66 L CA 1.488 56.444 54.840 0.195 0.000 0.799 66 L CB -0.568 41.589 42.059 0.163 0.000 0.925 66 L HN 0.376 nan 8.230 nan 0.000 0.446 67 M N -2.007 117.688 119.600 0.159 0.000 2.132 67 M HA -0.165 4.315 4.480 0.000 0.000 0.263 67 M C 1.894 178.292 176.300 0.164 0.000 1.065 67 M CA 1.552 56.942 55.300 0.149 0.000 1.122 67 M CB 0.021 32.704 32.600 0.139 0.000 1.365 67 M HN 0.091 nan 8.290 nan 0.000 0.411 68 V N -0.072 119.926 119.914 0.141 0.000 2.667 68 V HA -0.184 3.936 4.120 0.000 0.000 0.252 68 V C 2.465 178.603 176.094 0.074 0.000 1.065 68 V CA 1.796 64.155 62.300 0.098 0.000 1.083 68 V CB -0.741 31.128 31.823 0.076 0.000 0.692 68 V HN 0.713 nan 8.190 nan 0.000 0.468 69 S N -0.267 115.480 115.700 0.079 0.000 2.377 69 S HA -0.105 4.365 4.470 0.000 0.000 0.223 69 S C 1.905 176.465 174.600 -0.067 0.000 1.030 69 S CA 1.106 59.300 58.200 -0.010 0.000 0.970 69 S CB -0.680 62.496 63.200 -0.039 0.000 0.830 69 S HN 0.437 nan 8.310 nan 0.000 0.473 70 F N 1.031 120.974 119.950 -0.011 0.000 2.407 70 F HA 0.262 4.789 4.527 0.000 0.000 0.299 70 F C 2.009 177.804 175.800 -0.009 0.000 1.097 70 F CA 0.318 58.307 58.000 -0.018 0.000 1.422 70 F CB -0.261 38.730 39.000 -0.015 0.000 1.067 70 F HN 0.216 nan 8.300 nan 0.000 0.539 71 L N -0.433 120.882 121.223 0.153 0.000 2.056 71 L HA -0.108 4.232 4.340 0.000 0.000 0.207 71 L C 1.627 178.529 176.870 0.054 0.000 1.078 71 L CA 1.495 56.392 54.840 0.096 0.000 0.749 71 L CB -0.361 41.748 42.059 0.083 0.000 0.901 71 L HN 0.056 nan 8.230 nan 0.000 0.433 72 L N -0.170 121.069 121.223 0.027 0.000 2.645 72 L HA 0.240 4.580 4.340 0.000 0.000 0.234 72 L C 0.030 176.877 176.870 -0.040 0.000 1.165 72 L CA -0.063 54.782 54.840 0.008 0.000 0.944 72 L CB -0.636 41.427 42.059 0.007 0.000 1.149 72 L HN 0.185 nan 8.230 nan 0.000 0.446 73 L N 0.000 121.184 121.223 -0.065 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 nan 54.840 nan 0.000 0.813 73 L CB 0.000 nan 42.059 nan 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502