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_R DATA FIRST_RESID 1 DATA SEQUENCE MQLVLAAKYI GAGISTIGLL GAGIGIAIVF AALINGVSRN PSIKDTVFPM DATA SEQUENCE AILGFALSEA TGLFCLMVSF LLLF 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 0.000 176.277 176.300 -0.039 0.000 0.000 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.000 1 M CB 0.000 32.590 32.600 -0.017 0.000 0.000 2 Q N 1.991 121.766 119.800 -0.042 0.000 2.096 2 Q HA 0.023 4.363 4.340 0.000 0.000 0.204 2 Q C 1.681 177.636 176.000 -0.075 0.000 0.982 2 Q CA 2.489 58.257 55.803 -0.059 0.000 0.850 2 Q CB -0.120 28.590 28.738 -0.047 0.000 0.901 2 Q HN 0.813 nan 8.270 nan 0.000 0.422 3 L N -0.782 120.408 121.223 -0.055 0.000 2.179 3 L HA -0.081 4.259 4.340 0.000 0.000 0.208 3 L C 2.186 179.024 176.870 -0.052 0.000 1.096 3 L CA 0.490 55.298 54.840 -0.053 0.000 0.779 3 L CB -0.143 41.895 42.059 -0.034 0.000 0.922 3 L HN 0.170 nan 8.230 nan 0.000 0.443 4 V N -0.012 119.877 119.914 -0.041 0.000 2.407 4 V HA -0.287 3.833 4.120 0.000 0.000 0.248 4 V C 2.304 178.375 176.094 -0.037 0.000 1.055 4 V CA 1.460 63.745 62.300 -0.026 0.000 1.049 4 V CB -0.256 31.559 31.823 -0.013 0.000 0.662 4 V HN 0.350 nan 8.190 nan 0.000 0.455 5 L N -0.307 120.866 121.223 -0.084 0.000 2.109 5 L HA -0.067 4.273 4.340 0.000 0.000 0.207 5 L C 2.634 179.302 176.870 -0.337 0.000 1.086 5 L CA 1.366 56.104 54.840 -0.170 0.000 0.760 5 L CB -0.531 41.403 42.059 -0.209 0.000 0.910 5 L HN 0.339 nan 8.230 nan 0.000 0.437 6 A N -0.293 122.373 122.820 -0.257 0.000 1.873 6 A HA -0.141 4.179 4.320 0.000 0.000 0.215 6 A C 2.373 179.902 177.584 -0.093 0.000 1.186 6 A CA 1.588 53.483 52.037 -0.235 0.000 0.616 6 A CB -0.762 18.151 19.000 -0.145 0.000 0.823 6 A HN 0.393 nan 8.150 nan 0.000 0.442 7 A N -0.869 121.926 122.820 -0.042 0.000 2.119 7 A HA -0.032 4.288 4.320 0.000 0.000 0.217 7 A C 2.010 179.625 177.584 0.051 0.000 1.153 7 A CA 1.595 53.636 52.037 0.008 0.000 0.692 7 A CB -0.355 18.645 19.000 0.001 0.000 0.799 7 A HN 0.532 nan 8.150 nan 0.000 0.458 8 K N -1.332 119.115 120.400 0.078 0.000 2.155 8 K HA -0.073 4.247 4.320 0.000 0.000 0.203 8 K C 1.448 178.215 176.600 0.279 0.000 1.052 8 K CA 1.300 57.685 56.287 0.163 0.000 0.948 8 K CB -0.205 32.412 32.500 0.196 0.000 0.728 8 K HN 0.726 nan 8.250 nan 0.000 0.448 9 Y N -0.262 120.023 120.300 -0.024 0.000 2.314 9 Y HA -0.046 4.504 4.550 0.000 0.000 0.294 9 Y C 2.101 177.985 175.900 -0.027 0.000 1.119 9 Y CA 0.103 58.185 58.100 -0.031 0.000 1.179 9 Y CB 0.186 38.629 38.460 -0.029 0.000 1.025 9 Y HN -0.029 nan 8.280 nan 0.000 0.541 10 I N -0.260 120.399 120.570 0.147 0.000 2.252 10 I HA -0.215 3.955 4.170 0.000 0.000 0.245 10 I C 2.647 178.793 176.117 0.049 0.000 1.102 10 I CA 1.325 62.669 61.300 0.072 0.000 1.385 10 I CB -0.658 37.370 38.000 0.047 0.000 1.064 10 I HN 0.244 nan 8.210 nan 0.000 0.414 11 G N 0.483 109.316 108.800 0.055 0.000 2.442 11 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 11 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 11 G C 1.781 176.695 174.900 0.024 0.000 1.141 11 G CA 0.886 46.009 45.100 0.038 0.000 0.763 11 G HN 0.504 nan 8.290 nan 0.000 0.554 12 A N 0.489 123.316 122.820 0.012 0.000 1.970 12 A HA 0.302 4.622 4.320 0.000 0.000 0.216 12 A C 2.623 180.187 177.584 -0.033 0.000 1.170 12 A CA 1.762 53.779 52.037 -0.033 0.000 0.645 12 A CB -0.635 18.299 19.000 -0.109 0.000 0.816 12 A HN 0.462 nan 8.150 nan 0.000 0.447 13 G N -0.159 108.632 108.800 -0.016 0.000 2.408 13 G HA2 -0.053 3.907 3.960 0.000 0.000 0.215 13 G HA3 -0.053 3.907 3.960 0.000 0.000 0.215 13 G C 1.362 176.265 174.900 0.005 0.000 1.156 13 G CA 0.889 45.983 45.100 -0.010 0.000 0.793 13 G HN 0.354 nan 8.290 nan 0.000 0.535 14 I N 1.593 122.170 120.570 0.012 0.000 2.493 14 I HA -0.078 4.092 4.170 0.000 0.000 0.254 14 I C 2.541 178.670 176.117 0.019 0.000 1.160 14 I CA 0.939 62.248 61.300 0.016 0.000 1.445 14 I CB -0.706 37.305 38.000 0.017 0.000 1.086 14 I HN 0.088 nan 8.210 nan 0.000 0.433 15 S N 0.586 116.298 115.700 0.020 0.000 2.474 15 S HA -0.087 4.383 4.470 0.000 0.000 0.235 15 S C 1.848 176.470 174.600 0.037 0.000 0.997 15 S CA 1.276 59.494 58.200 0.031 0.000 0.949 15 S CB -0.201 63.021 63.200 0.038 0.000 0.766 15 S HN 0.531 nan 8.310 nan 0.000 0.517 16 T N 1.384 115.955 114.554 0.028 0.000 3.055 16 T HA 0.152 4.502 4.350 0.000 0.000 0.265 16 T C 1.484 176.202 174.700 0.031 0.000 1.111 16 T CA 0.397 62.516 62.100 0.032 0.000 1.118 16 T CB -0.255 68.625 68.868 0.020 0.000 0.909 16 T HN 0.274 nan 8.240 nan 0.000 0.501 17 I N 2.079 122.664 120.570 0.026 0.000 2.614 17 I HA 0.042 4.212 4.170 0.000 0.000 0.258 17 I C 2.646 178.780 176.117 0.028 0.000 1.189 17 I CA 0.746 62.061 61.300 0.024 0.000 1.462 17 I CB -0.610 37.402 38.000 0.020 0.000 1.092 17 I HN 0.308 nan 8.210 nan 0.000 0.442 18 G N 0.398 109.218 108.800 0.033 0.000 2.470 18 G HA2 -0.145 3.815 3.960 0.000 0.000 0.220 18 G HA3 -0.145 3.815 3.960 0.000 0.000 0.220 18 G C 1.608 176.532 174.900 0.039 0.000 1.121 18 G CA 0.325 45.447 45.100 0.037 0.000 0.766 18 G HN 0.351 nan 8.290 nan 0.000 0.553 19 L N -0.100 121.147 121.223 0.041 0.000 2.376 19 L HA 0.139 4.479 4.340 0.000 0.000 0.219 19 L C 2.581 179.472 176.870 0.036 0.000 1.133 19 L CA 0.022 54.886 54.840 0.041 0.000 0.816 19 L CB -0.282 41.803 42.059 0.044 0.000 0.933 19 L HN 0.212 nan 8.230 nan 0.000 0.449 20 L N 0.139 121.381 121.223 0.032 0.000 2.079 20 L HA -0.173 4.167 4.340 0.000 0.000 0.210 20 L C 2.362 179.250 176.870 0.031 0.000 1.081 20 L CA 1.736 56.593 54.840 0.028 0.000 0.752 20 L CB -0.429 41.644 42.059 0.024 0.000 0.896 20 L HN 0.266 nan 8.230 nan 0.000 0.433 21 G N -1.392 107.427 108.800 0.032 0.000 2.394 21 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 21 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 21 G C 1.575 176.498 174.900 0.038 0.000 1.165 21 G CA 0.574 45.694 45.100 0.033 0.000 0.784 21 G HN 0.546 nan 8.290 nan 0.000 0.535 22 A N 0.768 123.612 122.820 0.039 0.000 1.968 22 A HA 0.265 4.585 4.320 0.000 0.000 0.217 22 A C 2.630 180.249 177.584 0.058 0.000 1.169 22 A CA 1.820 53.882 52.037 0.043 0.000 0.638 22 A CB -0.827 18.192 19.000 0.032 0.000 0.812 22 A HN 0.450 nan 8.150 nan 0.000 0.446 23 G N 0.134 108.964 108.800 0.051 0.000 2.421 23 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 23 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 23 G C 1.522 176.454 174.900 0.053 0.000 1.171 23 G CA 1.138 46.269 45.100 0.051 0.000 0.775 23 G HN 0.446 nan 8.290 nan 0.000 0.543 24 I N 1.211 121.809 120.570 0.047 0.000 2.315 24 I HA -0.046 4.124 4.170 0.000 0.000 0.248 24 I C 3.067 179.222 176.117 0.064 0.000 1.117 24 I CA 0.817 62.145 61.300 0.048 0.000 1.404 24 I CB -0.360 37.662 38.000 0.037 0.000 1.071 24 I HN 0.252 nan 8.210 nan 0.000 0.419 25 G N 1.675 110.515 108.800 0.067 0.000 2.476 25 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 25 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 25 G C 1.538 176.514 174.900 0.126 0.000 1.164 25 G CA 0.704 45.852 45.100 0.079 0.000 0.768 25 G HN 0.181 nan 8.290 nan 0.000 0.560 26 I N 2.096 122.765 120.570 0.165 0.000 2.127 26 I HA -0.174 3.997 4.170 0.000 0.000 0.241 26 I C 3.314 179.598 176.117 0.278 0.000 1.075 26 I CA 1.157 62.627 61.300 0.283 0.000 1.334 26 I CB -1.604 36.565 38.000 0.281 0.000 1.040 26 I HN 0.272 nan 8.210 nan 0.000 0.405 27 A N 1.225 124.140 122.820 0.158 0.000 1.892 27 A HA -0.225 4.095 4.320 0.000 0.000 0.218 27 A C 2.444 180.111 177.584 0.138 0.000 1.188 27 A CA 1.896 54.007 52.037 0.124 0.000 0.631 27 A CB -1.002 18.037 19.000 0.065 0.000 0.822 27 A HN 0.397 nan 8.150 nan 0.000 0.447 28 I N -0.473 120.161 120.570 0.107 0.000 2.151 28 I HA -0.266 3.904 4.170 0.000 0.000 0.243 28 I C 2.384 178.546 176.117 0.076 0.000 1.080 28 I CA 1.515 62.861 61.300 0.077 0.000 1.339 28 I CB -0.281 37.753 38.000 0.057 0.000 1.039 28 I HN 0.200 nan 8.210 nan 0.000 0.409 29 V N 0.098 120.072 119.914 0.101 0.000 2.307 29 V HA -0.283 3.837 4.120 0.000 0.000 0.245 29 V C 2.182 178.261 176.094 -0.025 0.000 1.045 29 V CA 1.923 64.244 62.300 0.035 0.000 1.024 29 V CB -0.708 31.142 31.823 0.046 0.000 0.651 29 V HN 0.246 nan 8.190 nan 0.000 0.449 30 F N 0.573 120.520 119.950 -0.006 0.000 2.234 30 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 30 F C 2.383 178.148 175.800 -0.058 0.000 1.087 30 F CA 1.174 59.145 58.000 -0.049 0.000 1.340 30 F CB -0.582 38.392 39.000 -0.044 0.000 1.031 30 F HN 0.070 nan 8.300 nan 0.000 0.500 31 A N -0.066 122.836 122.820 0.137 0.000 1.877 31 A HA -0.094 4.226 4.320 0.000 0.000 0.216 31 A C 2.363 179.955 177.584 0.013 0.000 1.186 31 A CA 1.703 53.777 52.037 0.063 0.000 0.620 31 A CB -1.274 17.758 19.000 0.052 0.000 0.822 31 A HN 0.285 nan 8.150 nan 0.000 0.443 32 A N -0.548 122.269 122.820 -0.005 0.000 2.067 32 A HA 0.056 4.376 4.320 0.000 0.000 0.219 32 A C 2.072 179.614 177.584 -0.071 0.000 1.158 32 A CA 1.330 53.348 52.037 -0.032 0.000 0.661 32 A CB -0.419 18.564 19.000 -0.029 0.000 0.801 32 A HN 0.562 nan 8.150 nan 0.000 0.452 33 L N 0.752 121.906 121.223 -0.115 0.000 2.072 33 L HA -0.099 4.241 4.340 0.000 0.000 0.205 33 L C 2.286 179.062 176.870 -0.157 0.000 1.079 33 L CA 2.462 57.183 54.840 -0.199 0.000 0.752 33 L CB -0.670 41.163 42.059 -0.377 0.000 0.906 33 L HN 0.633 nan 8.230 nan 0.000 0.436 34 I N -2.661 117.852 120.570 -0.096 0.000 2.500 34 I HA -0.147 4.023 4.170 0.000 0.000 0.252 34 I C 2.024 178.113 176.117 -0.046 0.000 1.142 34 I CA 0.928 62.189 61.300 -0.065 0.000 1.451 34 I CB -0.706 37.281 38.000 -0.021 0.000 1.093 34 I HN 0.195 nan 8.210 nan 0.000 0.430 35 N N 2.195 120.872 118.700 -0.037 0.000 2.188 35 N HA -0.072 4.668 4.740 0.000 0.000 0.184 35 N C 2.008 177.498 175.510 -0.033 0.000 1.018 35 N CA 1.758 54.791 53.050 -0.027 0.000 0.858 35 N CB -0.448 38.028 38.487 -0.019 0.000 0.989 35 N HN 0.575 nan 8.380 nan 0.000 0.426 36 G N 0.092 108.864 108.800 -0.046 0.000 2.422 36 G HA2 -0.108 3.852 3.960 0.000 0.000 0.218 36 G HA3 -0.108 3.852 3.960 0.000 0.000 0.218 36 G C 1.451 176.325 174.900 -0.044 0.000 1.140 36 G CA 0.426 45.499 45.100 -0.045 0.000 0.775 36 G HN 0.212 nan 8.290 nan 0.000 0.545 37 V N 0.999 120.879 119.914 -0.056 0.000 3.541 37 V HA 0.009 4.129 4.120 0.000 0.000 0.267 37 V C 2.322 178.398 176.094 -0.030 0.000 1.213 37 V CA 1.253 63.525 62.300 -0.048 0.000 1.149 37 V CB 0.409 32.189 31.823 -0.072 0.000 0.822 37 V HN 0.278 nan 8.190 nan 0.000 0.462 38 S N 0.196 115.879 115.700 -0.027 0.000 2.607 38 S HA 0.068 4.538 4.470 0.000 0.000 0.224 38 S C 1.806 176.398 174.600 -0.014 0.000 0.969 38 S CA 0.573 58.763 58.200 -0.017 0.000 0.927 38 S CB -0.073 63.118 63.200 -0.015 0.000 0.772 38 S HN 0.609 nan 8.310 nan 0.000 0.533 39 R N 0.267 120.758 120.500 -0.016 0.000 2.342 39 R HA 0.269 4.609 4.340 0.000 0.000 0.204 39 R C -0.055 176.239 176.300 -0.010 0.000 0.882 39 R CA -0.209 55.884 56.100 -0.012 0.000 1.041 39 R CB 0.229 30.521 30.300 -0.013 0.000 1.188 39 R HN 0.127 nan 8.270 nan 0.000 0.598 40 N N -0.177 118.515 118.700 -0.013 0.000 6.841 40 N HA -0.123 4.617 4.740 0.000 0.000 0.420 40 N C -2.381 173.125 175.510 -0.006 0.000 0.944 40 N CA 0.958 54.003 53.050 -0.008 0.000 1.444 40 N CB -0.717 37.768 38.487 -0.004 0.000 0.807 40 N HN 0.056 nan 8.380 nan 0.000 0.332 41 P HA 0.154 nan 4.420 nan 0.000 0.261 41 P C -0.091 177.213 177.300 0.007 0.000 1.352 41 P CA 0.327 63.429 63.100 0.003 0.000 0.891 41 P CB -0.395 31.308 31.700 0.005 0.000 1.383 42 S N -0.538 115.164 115.700 0.003 0.000 2.930 42 S HA 0.056 4.526 4.470 0.000 0.000 0.257 42 S C 1.294 175.907 174.600 0.021 0.000 1.208 42 S CA -0.578 57.629 58.200 0.011 0.000 1.233 42 S CB -1.171 62.031 63.200 0.003 0.000 0.900 42 S HN 0.016 nan 8.310 nan 0.000 0.472 43 I N 1.128 121.716 120.570 0.030 0.000 2.032 43 I HA -0.022 4.148 4.170 0.000 0.000 0.231 43 I C 0.842 177.042 176.117 0.138 0.000 1.035 43 I CA 1.576 62.913 61.300 0.062 0.000 1.312 43 I CB -0.234 37.803 38.000 0.062 0.000 1.041 43 I HN 0.185 nan 8.210 nan 0.000 0.390 44 K N 1.323 121.790 120.400 0.112 0.000 2.202 44 K HA 0.251 4.571 4.320 0.000 0.000 0.264 44 K C -0.395 176.247 176.600 0.071 0.000 1.010 44 K CA 0.221 56.568 56.287 0.100 0.000 0.940 44 K CB 0.230 32.762 32.500 0.053 0.000 0.983 44 K HN 0.531 nan 8.250 nan 0.000 0.475 45 D N 0.141 120.578 120.400 0.061 0.000 10.890 45 D HA -0.214 4.426 4.640 0.000 0.000 0.359 45 D C -0.031 176.299 176.300 0.050 0.000 3.118 45 D CA 1.564 55.590 54.000 0.043 0.000 2.613 45 D CB -0.253 40.563 40.800 0.026 0.000 1.178 45 D HN 0.714 nan 8.370 nan 0.000 0.941 46 T N -1.534 113.041 114.554 0.034 0.000 12.724 46 T HA -0.331 4.019 4.350 0.000 0.000 0.418 46 T C 1.295 176.009 174.700 0.024 0.000 1.446 46 T CA 2.551 64.665 62.100 0.024 0.000 2.382 46 T CB -1.290 67.587 68.868 0.014 0.000 2.829 46 T HN 0.439 nan 8.240 nan 0.000 0.744 47 V N -0.068 119.865 119.914 0.032 0.000 2.721 47 V HA 0.284 4.404 4.120 0.000 0.000 0.236 47 V C 1.704 177.816 176.094 0.030 0.000 1.116 47 V CA 1.316 63.616 62.300 -0.000 0.000 1.148 47 V CB -0.590 31.204 31.823 -0.049 0.000 0.886 47 V HN 0.383 nan 8.190 nan 0.000 0.490 48 F N 2.061 121.974 119.950 -0.061 0.000 2.115 48 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 48 F C -0.230 175.532 175.800 -0.063 0.000 1.092 48 F CA 1.716 59.670 58.000 -0.076 0.000 1.245 48 F CB -1.739 37.231 39.000 -0.049 0.000 0.995 48 F HN 0.242 nan 8.300 nan 0.000 0.481 49 P HA -0.159 nan 4.420 nan 0.000 0.221 49 P C 1.609 178.953 177.300 0.074 0.000 1.145 49 P CA 1.719 64.877 63.100 0.097 0.000 0.795 49 P CB -0.218 31.515 31.700 0.055 0.000 0.775 50 M N -2.291 117.341 119.600 0.053 0.000 2.510 50 M HA 0.165 4.645 4.480 0.000 0.000 0.256 50 M C 1.986 178.283 176.300 -0.004 0.000 1.132 50 M CA 0.671 55.982 55.300 0.019 0.000 1.105 50 M CB -0.314 32.284 32.600 -0.003 0.000 1.375 50 M HN -0.133 nan 8.290 nan 0.000 0.477 51 A N 1.000 123.802 122.820 -0.029 0.000 1.930 51 A HA -0.006 4.314 4.320 0.000 0.000 0.217 51 A C 1.957 179.489 177.584 -0.086 0.000 1.175 51 A CA 1.285 53.210 52.037 -0.187 0.000 0.627 51 A CB -0.507 18.249 19.000 -0.406 0.000 0.815 51 A HN 0.475 nan 8.150 nan 0.000 0.443 52 I N -1.162 119.476 120.570 0.112 0.000 3.968 52 I HA 0.097 4.267 4.170 0.000 0.000 0.328 52 I C 1.975 178.243 176.117 0.253 0.000 1.290 52 I CA 0.122 61.583 61.300 0.270 0.000 1.163 52 I CB 0.257 38.409 38.000 0.254 0.000 1.024 52 I HN 0.294 nan 8.210 nan 0.000 0.413 53 L N 0.573 121.874 121.223 0.131 0.000 2.131 53 L HA 0.038 4.378 4.340 0.000 0.000 0.206 53 L C 2.363 179.268 176.870 0.059 0.000 1.087 53 L CA 1.324 56.211 54.840 0.079 0.000 0.767 53 L CB -0.264 41.823 42.059 0.046 0.000 0.917 53 L HN 0.241 nan 8.230 nan 0.000 0.441 54 G N -0.683 108.155 108.800 0.064 0.000 2.403 54 G HA2 -0.324 3.636 3.960 0.000 0.000 0.216 54 G HA3 -0.324 3.636 3.960 0.000 0.000 0.216 54 G C 1.415 176.371 174.900 0.095 0.000 1.154 54 G CA 0.669 45.799 45.100 0.050 0.000 0.784 54 G HN 0.467 nan 8.290 nan 0.000 0.538 55 F N 2.487 122.456 119.950 0.033 0.000 2.146 55 F HA 0.162 4.689 4.527 0.000 0.000 0.298 55 F C 2.629 178.475 175.800 0.077 0.000 1.096 55 F CA 1.259 59.323 58.000 0.108 0.000 1.275 55 F CB -0.337 38.798 39.000 0.225 0.000 1.008 55 F HN 0.205 nan 8.300 nan 0.000 0.480 56 A N 1.264 123.884 122.820 -0.333 0.000 1.877 56 A HA -0.121 4.199 4.320 0.000 0.000 0.216 56 A C 2.277 179.686 177.584 -0.290 0.000 1.186 56 A CA 1.871 53.651 52.037 -0.430 0.000 0.620 56 A CB -1.316 17.610 19.000 -0.123 0.000 0.822 56 A HN 0.519 nan 8.150 nan 0.000 0.443 57 L N -0.721 120.417 121.223 -0.141 0.000 2.362 57 L HA -0.056 4.284 4.340 0.000 0.000 0.219 57 L C 2.541 179.365 176.870 -0.078 0.000 1.134 57 L CA 1.190 55.979 54.840 -0.084 0.000 0.807 57 L CB -0.142 41.899 42.059 -0.030 0.000 0.927 57 L HN 0.464 nan 8.230 nan 0.000 0.447 58 S N -1.157 114.480 115.700 -0.105 0.000 2.497 58 S HA -0.021 4.449 4.470 0.000 0.000 0.218 58 S C 1.697 176.236 174.600 -0.100 0.000 1.023 58 S CA 0.052 58.217 58.200 -0.058 0.000 0.913 58 S CB 0.198 63.405 63.200 0.011 0.000 0.800 58 S HN 0.326 nan 8.310 nan 0.000 0.505 59 E N 0.471 120.520 120.200 -0.252 0.000 2.474 59 E HA 0.201 4.551 4.350 0.000 0.000 0.194 59 E C 1.619 178.094 176.600 -0.208 0.000 1.041 59 E CA 0.373 56.621 56.400 -0.253 0.000 0.874 59 E CB 0.155 29.567 29.700 -0.481 0.000 0.914 59 E HN 0.548 nan 8.360 nan 0.000 0.498 60 A N 0.235 122.936 122.820 -0.198 0.000 2.119 60 A HA -0.083 4.237 4.320 0.000 0.000 0.217 60 A C 2.177 179.727 177.584 -0.057 0.000 1.153 60 A CA 1.237 53.166 52.037 -0.181 0.000 0.692 60 A CB -0.369 18.542 19.000 -0.147 0.000 0.799 60 A HN 0.149 nan 8.150 nan 0.000 0.458 61 T N -0.253 114.298 114.554 -0.005 0.000 2.737 61 T HA -0.039 4.311 4.350 0.000 0.000 0.265 61 T C 2.021 176.756 174.700 0.058 0.000 1.038 61 T CA 1.474 63.611 62.100 0.062 0.000 1.144 61 T CB -0.560 68.331 68.868 0.039 0.000 0.866 61 T HN 0.549 nan 8.240 nan 0.000 0.434 62 G N 1.088 109.891 108.800 0.005 0.000 2.408 62 G HA2 -0.088 3.872 3.960 0.000 0.000 0.217 62 G HA3 -0.088 3.872 3.960 0.000 0.000 0.217 62 G C 1.482 176.382 174.900 -0.001 0.000 1.150 62 G CA 0.401 45.507 45.100 0.010 0.000 0.776 62 G HN 0.432 nan 8.290 nan 0.000 0.542 63 L N -0.998 120.184 121.223 -0.069 0.000 2.179 63 L HA 0.202 4.542 4.340 0.000 0.000 0.208 63 L C 2.463 179.299 176.870 -0.055 0.000 1.096 63 L CA 0.433 55.201 54.840 -0.121 0.000 0.779 63 L CB -0.244 41.672 42.059 -0.238 0.000 0.922 63 L HN 0.172 nan 8.230 nan 0.000 0.443 64 F N -1.844 118.092 119.950 -0.022 0.000 2.661 64 F HA -0.162 4.365 4.527 0.000 0.000 0.298 64 F C 2.338 178.143 175.800 0.007 0.000 1.137 64 F CA -0.042 57.952 58.000 -0.009 0.000 1.454 64 F CB 0.169 39.162 39.000 -0.012 0.000 1.103 64 F HN 0.193 nan 8.300 nan 0.000 0.577 65 C N -0.673 118.741 119.300 0.190 0.000 2.535 65 C HA 0.117 4.577 4.460 0.000 0.000 0.310 65 C C 2.435 177.501 174.990 0.126 0.000 1.344 65 C CA -0.005 59.091 59.018 0.130 0.000 1.831 65 C CB -0.828 26.969 27.740 0.096 0.000 2.284 65 C HN 0.434 nan 8.230 nan 0.000 0.523 66 L N 0.501 121.797 121.223 0.121 0.000 2.291 66 L HA 0.089 4.429 4.340 0.000 0.000 0.214 66 L C 2.198 179.199 176.870 0.217 0.000 1.120 66 L CA 1.542 56.484 54.840 0.170 0.000 0.799 66 L CB -0.530 41.583 42.059 0.090 0.000 0.925 66 L HN 0.325 nan 8.230 nan 0.000 0.446 67 M N -2.066 117.622 119.600 0.146 0.000 2.132 67 M HA -0.161 4.319 4.480 0.000 0.000 0.263 67 M C 1.897 178.300 176.300 0.171 0.000 1.065 67 M CA 1.384 56.773 55.300 0.149 0.000 1.122 67 M CB 0.040 32.739 32.600 0.165 0.000 1.365 67 M HN 0.100 nan 8.290 nan 0.000 0.411 68 V N -0.282 119.719 119.914 0.146 0.000 2.515 68 V HA -0.198 3.922 4.120 0.000 0.000 0.250 68 V C 2.414 178.567 176.094 0.098 0.000 1.058 68 V CA 1.864 64.226 62.300 0.104 0.000 1.064 68 V CB -0.917 30.950 31.823 0.073 0.000 0.675 68 V HN 0.682 nan 8.190 nan 0.000 0.461 69 S N -0.374 115.400 115.700 0.123 0.000 2.377 69 S HA -0.081 4.389 4.470 0.000 0.000 0.223 69 S C 1.884 176.497 174.600 0.021 0.000 1.030 69 S CA 0.987 59.224 58.200 0.062 0.000 0.970 69 S CB -0.644 62.589 63.200 0.054 0.000 0.830 69 S HN 0.419 nan 8.310 nan 0.000 0.473 70 F N 1.055 121.005 119.950 0.001 0.000 2.407 70 F HA 0.280 4.807 4.527 0.000 0.000 0.299 70 F C 1.953 177.754 175.800 0.001 0.000 1.097 70 F CA 0.259 58.255 58.000 -0.006 0.000 1.422 70 F CB -0.306 38.694 39.000 -0.001 0.000 1.067 70 F HN 0.212 nan 8.300 nan 0.000 0.539 71 L N -0.516 120.810 121.223 0.171 0.000 2.056 71 L HA -0.097 4.243 4.340 0.000 0.000 0.207 71 L C 1.636 178.542 176.870 0.059 0.000 1.078 71 L CA 1.453 56.355 54.840 0.104 0.000 0.749 71 L CB -0.464 41.649 42.059 0.089 0.000 0.901 71 L HN 0.034 nan 8.230 nan 0.000 0.433 72 L N -0.979 120.267 121.223 0.038 0.000 2.713 72 L HA 0.002 4.342 4.340 0.000 0.000 0.245 72 L C 0.867 177.722 176.870 -0.024 0.000 1.169 72 L CA -0.003 54.849 54.840 0.020 0.000 0.962 72 L CB -0.122 41.951 42.059 0.023 0.000 1.161 72 L HN 0.296 nan 8.230 nan 0.000 0.427 73 L N -1.096 120.098 121.223 -0.047 0.000 2.960 73 L HA 0.770 5.110 4.340 0.000 0.000 0.214 73 L C -0.208 176.645 176.870 -0.029 0.000 1.481 73 L CA -0.165 54.607 54.840 -0.113 0.000 2.561 73 L CB 0.865 42.766 42.059 -0.264 0.000 2.413 73 L HN -0.083 nan 8.230 nan 0.000 0.875 74 F N 0.000 119.947 119.950 -0.006 0.000 0.000 74 F HA 0.000 4.527 4.527 0.000 0.000 0.000 74 F CA 0.000 nan 58.000 nan 0.000 0.000 74 F CB 0.000 nan 39.000 nan 0.000 0.000 74 F HN 0.000 nan 8.300 nan 0.000 0.000