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 1ocr_1_V DATA FIRST_RESID 1 DATA SEQUENCE STALAKPQMR GLLARRLRFH IVGAFMVSLG FATFYKFAVA EKRKKAYADF DATA SEQUENCE YRNYDSMKDF EEMRKAGIFQ SAK 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.601 174.600 0.002 0.000 0.000 1 S CA 0.000 58.201 58.200 0.002 0.000 0.000 1 S CB 0.000 63.201 63.200 0.002 0.000 0.000 2 T N 1.652 116.208 114.554 0.002 0.000 2.829 2 T HA 0.790 5.140 4.350 0.000 0.000 0.280 2 T C 0.412 175.114 174.700 0.002 0.000 0.999 2 T CA -0.066 62.035 62.100 0.002 0.000 0.983 2 T CB 1.393 70.262 68.868 0.002 0.000 0.968 2 T HN 1.311 nan 8.240 nan 0.000 0.446 3 A N 3.919 126.740 122.820 0.002 0.000 2.584 3 A HA 0.275 4.595 4.320 0.000 0.000 0.239 3 A C 0.351 177.937 177.584 0.003 0.000 1.043 3 A CA -0.171 51.867 52.037 0.003 0.000 0.756 3 A CB -0.284 18.717 19.000 0.002 0.000 0.963 3 A HN 0.650 nan 8.150 nan 0.000 0.511 4 L N 1.561 122.786 121.223 0.003 0.000 2.417 4 L HA 0.420 4.760 4.340 0.000 0.000 0.268 4 L C 1.112 177.984 176.870 0.004 0.000 1.158 4 L CA 0.423 55.266 54.840 0.004 0.000 0.819 4 L CB 0.291 42.353 42.059 0.004 0.000 1.112 4 L HN 0.871 nan 8.230 nan 0.000 0.458 5 A N 3.480 126.302 122.820 0.004 0.000 2.287 5 A HA 0.261 4.581 4.320 0.000 0.000 0.273 5 A C 0.314 177.901 177.584 0.004 0.000 1.091 5 A CA -0.499 51.540 52.037 0.004 0.000 0.817 5 A CB 0.202 19.204 19.000 0.003 0.000 1.069 5 A HN 0.711 nan 8.150 nan 0.000 0.492 6 K N 1.623 122.026 120.400 0.004 0.000 2.349 6 K HA 0.295 4.615 4.320 0.000 0.000 0.288 6 K C -1.928 174.675 176.600 0.006 0.000 1.058 6 K CA -1.059 55.231 56.287 0.005 0.000 0.953 6 K CB 0.306 32.808 32.500 0.005 0.000 0.997 6 K HN 0.648 nan 8.250 nan 0.000 0.477 7 P HA 0.101 nan 4.420 nan 0.000 0.284 7 P C -1.276 176.030 177.300 0.009 0.000 1.292 7 P CA -0.629 62.476 63.100 0.009 0.000 0.800 7 P CB 0.667 32.373 31.700 0.010 0.000 1.188 8 Q N 0.011 119.818 119.800 0.012 0.000 2.296 8 Q HA 0.236 4.576 4.340 0.000 0.000 0.262 8 Q C 0.158 176.167 176.000 0.014 0.000 0.981 8 Q CA 0.766 56.576 55.803 0.013 0.000 0.905 8 Q CB 0.513 29.260 28.738 0.016 0.000 1.186 8 Q HN 0.381 nan 8.270 nan 0.000 0.399 9 M N 2.726 122.333 119.600 0.012 0.000 2.279 9 M HA 0.298 4.778 4.480 0.000 0.000 0.306 9 M C -0.251 176.056 176.300 0.012 0.000 0.965 9 M CA 0.086 55.393 55.300 0.011 0.000 1.038 9 M CB 0.813 33.418 32.600 0.009 0.000 1.636 9 M HN 0.357 nan 8.290 nan 0.000 0.574 10 R N 0.106 120.613 120.500 0.013 0.000 2.711 10 R HA 0.645 4.985 4.340 0.000 0.000 0.284 10 R C 0.603 176.913 176.300 0.016 0.000 0.968 10 R CA -0.466 55.642 56.100 0.013 0.000 0.924 10 R CB 1.097 31.404 30.300 0.011 0.000 1.162 10 R HN 0.217 nan 8.270 nan 0.000 0.465 11 G N 1.617 110.427 108.800 0.017 0.000 2.273 11 G HA2 -0.261 3.699 3.960 0.000 0.000 0.280 11 G HA3 -0.261 3.699 3.960 0.000 0.000 0.280 11 G C 0.464 175.381 174.900 0.027 0.000 1.047 11 G CA 0.268 45.381 45.100 0.021 0.000 0.869 11 G HN 0.578 nan 8.290 nan 0.000 0.502 12 L N -1.344 119.894 121.223 0.024 0.000 2.156 12 L HA 0.061 4.401 4.340 0.000 0.000 0.208 12 L C 2.772 179.661 176.870 0.032 0.000 1.095 12 L CA 1.309 56.166 54.840 0.030 0.000 0.770 12 L CB -0.356 41.717 42.059 0.023 0.000 0.914 12 L HN 0.402 nan 8.230 nan 0.000 0.439 13 L N -0.030 121.206 121.223 0.022 0.000 2.044 13 L HA -0.032 4.308 4.340 0.000 0.000 0.205 13 L C 2.646 179.532 176.870 0.027 0.000 1.075 13 L CA 1.826 56.675 54.840 0.015 0.000 0.747 13 L CB -0.604 41.458 42.059 0.006 0.000 0.903 13 L HN 0.115 nan 8.230 nan 0.000 0.435 14 A N -0.091 122.748 122.820 0.032 0.000 1.883 14 A HA -0.280 4.040 4.320 0.000 0.000 0.217 14 A C 2.523 180.146 177.584 0.065 0.000 1.186 14 A CA 1.949 54.011 52.037 0.042 0.000 0.624 14 A CB -0.752 18.269 19.000 0.036 0.000 0.822 14 A HN 0.531 nan 8.150 nan 0.000 0.444 15 R N -0.420 120.120 120.500 0.067 0.000 2.091 15 R HA -0.186 4.154 4.340 0.000 0.000 0.238 15 R C 2.419 178.807 176.300 0.147 0.000 1.136 15 R CA 1.861 58.017 56.100 0.093 0.000 0.959 15 R CB -0.327 30.018 30.300 0.076 0.000 0.856 15 R HN 0.557 nan 8.270 nan 0.000 0.437 16 R N 0.345 120.918 120.500 0.122 0.000 2.075 16 R HA -0.138 4.202 4.340 0.000 0.000 0.232 16 R C 2.342 178.734 176.300 0.154 0.000 1.126 16 R CA 1.440 57.628 56.100 0.147 0.000 0.963 16 R CB -0.351 29.966 30.300 0.028 0.000 0.858 16 R HN 0.313 nan 8.270 nan 0.000 0.435 17 L N 1.423 122.698 121.223 0.088 0.000 1.989 17 L HA -0.171 4.169 4.340 0.000 0.000 0.211 17 L C 2.573 179.536 176.870 0.154 0.000 1.071 17 L CA 1.934 56.825 54.840 0.084 0.000 0.749 17 L CB -0.581 41.511 42.059 0.055 0.000 0.890 17 L HN 0.113 nan 8.230 nan 0.000 0.431 18 R N -1.461 119.133 120.500 0.156 0.000 2.133 18 R HA -0.261 4.079 4.340 0.000 0.000 0.247 18 R C 2.223 178.677 176.300 0.258 0.000 1.151 18 R CA 2.109 58.310 56.100 0.168 0.000 0.971 18 R CB -0.513 29.865 30.300 0.129 0.000 0.866 18 R HN 0.512 nan 8.270 nan 0.000 0.447 19 F N 0.585 120.605 119.950 0.117 0.000 2.053 19 F HA -0.075 4.452 4.527 0.000 0.000 0.292 19 F C 1.746 177.584 175.800 0.063 0.000 1.125 19 F CA 1.820 59.867 58.000 0.078 0.000 1.193 19 F CB -1.203 37.845 39.000 0.080 0.000 0.996 19 F HN 0.052 nan 8.300 nan 0.000 0.470 20 H N -0.063 118.904 119.070 -0.172 0.000 2.457 20 H HA -0.113 4.443 4.556 0.000 0.000 0.297 20 H C 2.068 177.375 175.328 -0.035 0.000 1.092 20 H CA 1.602 57.479 56.048 -0.286 0.000 1.309 20 H CB -0.637 28.950 29.762 -0.292 0.000 1.382 20 H HN 0.276 nan 8.280 nan 0.000 0.535 21 I N -0.202 120.475 120.570 0.179 0.000 2.423 21 I HA -0.206 3.964 4.170 0.000 0.000 0.254 21 I C 1.943 178.232 176.117 0.286 0.000 1.151 21 I CA 0.778 62.204 61.300 0.209 0.000 1.421 21 I CB -0.187 37.937 38.000 0.208 0.000 1.079 21 I HN 0.070 nan 8.210 nan 0.000 0.431 22 V N 0.121 120.175 119.914 0.233 0.000 2.323 22 V HA -0.120 4.000 4.120 0.000 0.000 0.244 22 V C 2.503 178.723 176.094 0.209 0.000 1.041 22 V CA 1.814 64.253 62.300 0.233 0.000 1.025 22 V CB -1.380 30.568 31.823 0.208 0.000 0.656 22 V HN 0.518 nan 8.190 nan 0.000 0.451 23 G N -0.449 108.422 108.800 0.118 0.000 2.462 23 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 23 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 23 G C 1.705 176.642 174.900 0.061 0.000 1.121 23 G CA 1.069 46.197 45.100 0.047 0.000 0.758 23 G HN 0.596 nan 8.290 nan 0.000 0.559 24 A N 0.265 123.127 122.820 0.069 0.000 1.898 24 A HA 0.195 4.515 4.320 0.000 0.000 0.216 24 A C 2.124 179.684 177.584 -0.039 0.000 1.181 24 A CA 1.074 53.110 52.037 -0.003 0.000 0.620 24 A CB -0.452 18.522 19.000 -0.043 0.000 0.819 24 A HN 0.286 nan 8.150 nan 0.000 0.442 25 F N -0.528 119.446 119.950 0.041 0.000 2.146 25 F HA -0.162 4.365 4.527 0.000 0.000 0.298 25 F C 2.563 178.401 175.800 0.063 0.000 1.096 25 F CA 1.341 59.369 58.000 0.048 0.000 1.275 25 F CB -0.224 38.803 39.000 0.045 0.000 1.008 25 F HN 0.081 nan 8.300 nan 0.000 0.480 26 M N -0.434 119.306 119.600 0.234 0.000 2.080 26 M HA -0.186 4.294 4.480 0.000 0.000 0.260 26 M C 2.322 178.709 176.300 0.144 0.000 1.068 26 M CA 1.336 56.737 55.300 0.168 0.000 1.109 26 M CB -1.434 31.245 32.600 0.132 0.000 1.342 26 M HN -0.000 nan 8.290 nan 0.000 0.405 27 V N -0.328 119.661 119.914 0.126 0.000 2.358 27 V HA -0.215 3.905 4.120 0.000 0.000 0.246 27 V C 2.498 178.733 176.094 0.235 0.000 1.047 27 V CA 1.807 64.209 62.300 0.170 0.000 1.035 27 V CB -0.894 31.014 31.823 0.141 0.000 0.658 27 V HN 0.426 nan 8.190 nan 0.000 0.452 28 S N 0.228 115.986 115.700 0.097 0.000 2.359 28 S HA -0.139 4.331 4.470 0.000 0.000 0.224 28 S C 1.868 176.555 174.600 0.145 0.000 1.035 28 S CA 1.596 59.825 58.200 0.048 0.000 1.018 28 S CB -0.401 62.721 63.200 -0.130 0.000 0.876 28 S HN 0.471 nan 8.310 nan 0.000 0.448 29 L N 0.991 122.309 121.223 0.158 0.000 2.362 29 L HA -0.001 4.339 4.340 0.000 0.000 0.219 29 L C 2.537 179.521 176.870 0.191 0.000 1.134 29 L CA 0.652 55.595 54.840 0.171 0.000 0.807 29 L CB -0.878 41.286 42.059 0.176 0.000 0.927 29 L HN 0.396 nan 8.230 nan 0.000 0.447 30 G N 0.014 108.936 108.800 0.202 0.000 2.464 30 G HA2 -0.257 3.703 3.960 0.000 0.000 0.214 30 G HA3 -0.257 3.703 3.960 0.000 0.000 0.214 30 G C 1.315 176.328 174.900 0.189 0.000 1.218 30 G CA 0.436 45.630 45.100 0.157 0.000 0.794 30 G HN 0.157 nan 8.290 nan 0.000 0.542 31 F N 1.958 121.963 119.950 0.092 0.000 2.120 31 F HA -0.066 4.461 4.527 0.000 0.000 0.300 31 F C 3.100 179.033 175.800 0.223 0.000 1.095 31 F CA 1.244 59.324 58.000 0.133 0.000 1.249 31 F CB -0.424 38.610 39.000 0.056 0.000 0.995 31 F HN 0.247 nan 8.300 nan 0.000 0.480 32 A N 0.004 123.029 122.820 0.341 0.000 1.858 32 A HA -0.237 4.083 4.320 0.000 0.000 0.216 32 A C 2.305 180.002 177.584 0.188 0.000 1.190 32 A CA 2.617 54.787 52.037 0.220 0.000 0.617 32 A CB -1.532 17.546 19.000 0.130 0.000 0.827 32 A HN 0.435 nan 8.150 nan 0.000 0.443 33 T N -3.098 111.553 114.554 0.162 0.000 2.833 33 T HA -0.160 4.190 4.350 0.000 0.000 0.269 33 T C 1.687 176.451 174.700 0.106 0.000 1.054 33 T CA 1.526 63.665 62.100 0.065 0.000 1.135 33 T CB -0.528 68.446 68.868 0.178 0.000 0.869 33 T HN 0.405 nan 8.240 nan 0.000 0.466 34 F N 0.960 120.968 119.950 0.095 0.000 2.113 34 F HA -0.002 4.525 4.527 0.000 0.000 0.297 34 F C 2.211 178.057 175.800 0.077 0.000 1.103 34 F CA 0.818 58.875 58.000 0.096 0.000 1.248 34 F CB -0.637 38.376 39.000 0.022 0.000 0.999 34 F HN 0.160 nan 8.300 nan 0.000 0.475 35 Y N 1.462 121.791 120.300 0.049 0.000 2.207 35 Y HA -0.241 4.309 4.550 0.000 0.000 0.287 35 Y C 2.568 178.344 175.900 -0.206 0.000 1.156 35 Y CA 2.326 60.375 58.100 -0.084 0.000 1.182 35 Y CB -0.572 37.931 38.460 0.072 0.000 0.979 35 Y HN 0.185 nan 8.280 nan 0.000 0.521 36 K N -0.472 119.851 120.400 -0.128 0.000 1.978 36 K HA -0.211 4.109 4.320 0.000 0.000 0.214 36 K C 1.770 178.093 176.600 -0.462 0.000 1.049 36 K CA 2.337 58.414 56.287 -0.351 0.000 0.939 36 K CB -0.575 31.578 32.500 -0.579 0.000 0.721 36 K HN 0.260 nan 8.250 nan 0.000 0.441 37 F N 0.596 120.450 119.950 -0.161 0.000 2.146 37 F HA 0.016 4.543 4.527 0.000 0.000 0.298 37 F C 2.437 178.068 175.800 -0.281 0.000 1.096 37 F CA 1.073 58.966 58.000 -0.178 0.000 1.275 37 F CB -0.855 38.077 39.000 -0.114 0.000 1.008 37 F HN 0.180 nan 8.300 nan 0.000 0.480 38 A N -0.830 121.794 122.820 -0.326 0.000 2.119 38 A HA 0.126 4.446 4.320 0.000 0.000 0.217 38 A C 1.989 179.328 177.584 -0.408 0.000 1.153 38 A CA 1.642 53.412 52.037 -0.446 0.000 0.692 38 A CB -0.529 17.916 19.000 -0.925 0.000 0.799 38 A HN 0.216 nan 8.150 nan 0.000 0.458 39 V N -2.229 117.380 119.914 -0.509 0.000 3.278 39 V HA 0.176 4.296 4.120 0.000 0.000 0.215 39 V C 2.648 178.515 176.094 -0.379 0.000 1.287 39 V CA 0.692 62.675 62.300 -0.529 0.000 1.302 39 V CB -0.810 30.404 31.823 -1.014 0.000 1.228 39 V HN 0.402 nan 8.190 nan 0.000 0.523 40 A N 0.341 122.914 122.820 -0.412 0.000 1.841 40 A HA -0.215 4.105 4.320 0.000 0.000 0.216 40 A C 2.029 179.550 177.584 -0.105 0.000 1.199 40 A CA 2.075 53.998 52.037 -0.190 0.000 0.621 40 A CB -0.630 18.295 19.000 -0.125 0.000 0.835 40 A HN 0.509 nan 8.150 nan 0.000 0.445 41 E N -0.095 120.053 120.200 -0.087 0.000 2.070 41 E HA -0.234 4.116 4.350 0.000 0.000 0.197 41 E C 1.996 178.603 176.600 0.012 0.000 1.004 41 E CA 1.486 57.892 56.400 0.009 0.000 0.805 41 E CB -0.443 29.334 29.700 0.127 0.000 0.744 41 E HN 0.710 nan 8.360 nan 0.000 0.451 42 K N 1.221 121.607 120.400 -0.024 0.000 2.074 42 K HA -0.215 4.105 4.320 0.000 0.000 0.209 42 K C 2.216 178.828 176.600 0.020 0.000 1.048 42 K CA 1.639 57.918 56.287 -0.014 0.000 0.926 42 K CB -0.130 32.336 32.500 -0.057 0.000 0.713 42 K HN 0.007 nan 8.250 nan 0.000 0.444 43 R N 0.741 121.251 120.500 0.016 0.000 2.115 43 R HA -0.089 4.251 4.340 0.000 0.000 0.226 43 R C 1.936 178.332 176.300 0.160 0.000 1.100 43 R CA 1.387 57.547 56.100 0.100 0.000 0.980 43 R CB 0.003 30.337 30.300 0.056 0.000 0.875 43 R HN 0.053 nan 8.270 nan 0.000 0.445 44 K N 0.580 121.025 120.400 0.075 0.000 2.147 44 K HA -0.115 4.205 4.320 0.000 0.000 0.205 44 K C 2.032 178.711 176.600 0.132 0.000 1.049 44 K CA 1.455 57.789 56.287 0.079 0.000 0.936 44 K CB 0.032 32.555 32.500 0.038 0.000 0.722 44 K HN 0.100 nan 8.250 nan 0.000 0.446 45 K N 0.144 120.610 120.400 0.110 0.000 2.044 45 K HA -0.025 4.295 4.320 0.000 0.000 0.204 45 K C 2.084 178.756 176.600 0.120 0.000 1.049 45 K CA 0.993 57.341 56.287 0.101 0.000 0.945 45 K CB -0.078 32.462 32.500 0.065 0.000 0.724 45 K HN 0.115 nan 8.250 nan 0.000 0.440 46 A N 0.472 123.363 122.820 0.118 0.000 1.917 46 A HA -0.213 4.107 4.320 0.000 0.000 0.219 46 A C 1.916 179.516 177.584 0.028 0.000 1.182 46 A CA 1.593 53.664 52.037 0.058 0.000 0.633 46 A CB -0.896 18.118 19.000 0.023 0.000 0.819 46 A HN 0.434 nan 8.150 nan 0.000 0.448 47 Y N -0.579 119.762 120.300 0.067 0.000 2.337 47 Y HA 0.087 4.637 4.550 0.000 0.000 0.293 47 Y C 2.853 178.886 175.900 0.222 0.000 1.123 47 Y CA 0.623 58.805 58.100 0.137 0.000 1.201 47 Y CB -0.456 38.080 38.460 0.126 0.000 1.011 47 Y HN 0.328 nan 8.280 nan 0.000 0.545 48 A N -0.064 122.929 122.820 0.287 0.000 1.898 48 A HA -0.155 4.165 4.320 0.000 0.000 0.216 48 A C 1.803 179.496 177.584 0.182 0.000 1.181 48 A CA 1.951 54.120 52.037 0.221 0.000 0.620 48 A CB -0.579 18.512 19.000 0.150 0.000 0.819 48 A HN 0.302 nan 8.150 nan 0.000 0.442 49 D N -1.177 119.306 120.400 0.139 0.000 2.117 49 D HA -0.089 4.551 4.640 0.000 0.000 0.198 49 D C 1.594 177.944 176.300 0.083 0.000 0.982 49 D CA 0.996 55.051 54.000 0.091 0.000 0.828 49 D CB -0.409 40.428 40.800 0.061 0.000 0.967 49 D HN 0.436 nan 8.370 nan 0.000 0.464 50 F N 0.413 120.304 119.950 -0.098 0.000 2.075 50 F HA -0.234 4.293 4.527 0.000 0.000 0.297 50 F C 1.678 177.348 175.800 -0.218 0.000 1.113 50 F CA 1.388 59.243 58.000 -0.242 0.000 1.218 50 F CB -0.397 38.303 39.000 -0.501 0.000 0.984 50 F HN -0.048 nan 8.300 nan 0.000 0.472 51 Y N 0.024 120.484 120.300 0.267 0.000 2.553 51 Y HA 0.037 4.587 4.550 0.000 0.000 0.303 51 Y C 2.191 178.177 175.900 0.143 0.000 1.194 51 Y CA 0.523 58.741 58.100 0.197 0.000 1.305 51 Y CB -0.616 37.953 38.460 0.183 0.000 1.045 51 Y HN 0.068 nan 8.280 nan 0.000 0.514 52 R N 1.219 121.833 120.500 0.191 0.000 2.055 52 R HA -0.019 4.321 4.340 0.000 0.000 0.226 52 R C 0.014 176.369 176.300 0.092 0.000 1.135 52 R CA 1.638 57.816 56.100 0.129 0.000 0.959 52 R CB -0.199 30.151 30.300 0.084 0.000 0.854 52 R HN 0.196 nan 8.270 nan 0.000 0.431 53 N N -0.020 118.703 118.700 0.039 0.000 2.914 53 N HA 0.099 4.839 4.740 0.000 0.000 0.304 53 N C -1.848 173.652 175.510 -0.018 0.000 1.727 53 N CA -0.355 52.697 53.050 0.003 0.000 0.986 53 N CB 0.900 39.369 38.487 -0.029 0.000 1.297 53 N HN 0.165 nan 8.380 nan 0.000 0.490 54 Y N 0.878 121.119 120.300 -0.097 0.000 2.393 54 Y HA 0.408 4.958 4.550 0.000 0.000 0.341 54 Y C -1.190 174.699 175.900 -0.019 0.000 0.988 54 Y CA -1.113 56.906 58.100 -0.135 0.000 1.078 54 Y CB 1.255 39.633 38.460 -0.138 0.000 1.203 54 Y HN 0.081 nan 8.280 nan 0.000 0.453 55 D N 3.045 122.994 120.400 -0.752 0.000 2.462 55 D HA 0.168 4.808 4.640 0.000 0.000 0.245 55 D C 0.466 176.272 176.300 -0.823 0.000 1.122 55 D CA -0.016 53.658 54.000 -0.542 0.000 0.864 55 D CB 1.541 42.173 40.800 -0.279 0.000 1.098 55 D HN 0.679 nan 8.370 nan 0.000 0.541 56 S N 3.162 118.503 115.700 -0.599 0.000 2.399 56 S HA -0.231 4.239 4.470 0.000 0.000 0.231 56 S C 1.816 176.398 174.600 -0.030 0.000 1.022 56 S CA 0.569 58.628 58.200 -0.234 0.000 0.983 56 S CB -0.098 63.169 63.200 0.113 0.000 0.803 56 S HN 0.478 nan 8.310 nan 0.000 0.480 57 M N 2.292 121.869 119.600 -0.039 0.000 2.099 57 M HA 0.094 4.574 4.480 0.000 0.000 0.262 57 M C 2.144 178.502 176.300 0.097 0.000 1.067 57 M CA 1.607 56.955 55.300 0.079 0.000 1.124 57 M CB -0.576 32.044 32.600 0.033 0.000 1.353 57 M HN 0.360 nan 8.290 nan 0.000 0.410 58 K N -0.513 119.869 120.400 -0.031 0.000 2.009 58 K HA -0.260 4.060 4.320 0.000 0.000 0.210 58 K C 1.785 178.376 176.600 -0.014 0.000 1.049 58 K CA 2.227 58.490 56.287 -0.040 0.000 0.929 58 K CB -0.544 31.894 32.500 -0.103 0.000 0.714 58 K HN 0.326 nan 8.250 nan 0.000 0.440 59 D N -0.097 120.283 120.400 -0.033 0.000 2.104 59 D HA -0.202 4.438 4.640 0.000 0.000 0.194 59 D C 1.785 178.177 176.300 0.154 0.000 0.994 59 D CA 1.074 55.115 54.000 0.069 0.000 0.830 59 D CB -0.250 40.636 40.800 0.143 0.000 0.959 59 D HN 0.291 nan 8.370 nan 0.000 0.452 60 F N 1.594 121.607 119.950 0.104 0.000 2.069 60 F HA -0.154 4.373 4.527 0.000 0.000 0.298 60 F C 2.159 178.082 175.800 0.205 0.000 1.113 60 F CA 1.493 59.608 58.000 0.192 0.000 1.214 60 F CB -0.429 38.626 39.000 0.092 0.000 0.978 60 F HN -0.124 nan 8.300 nan 0.000 0.474 61 E N 0.855 120.934 120.200 -0.202 0.000 2.049 61 E HA -0.254 4.096 4.350 0.000 0.000 0.198 61 E C 2.162 178.630 176.600 -0.221 0.000 1.007 61 E CA 1.931 58.172 56.400 -0.266 0.000 0.809 61 E CB -0.661 29.013 29.700 -0.043 0.000 0.749 61 E HN 0.637 nan 8.360 nan 0.000 0.450 62 E N 0.100 120.229 120.200 -0.118 0.000 2.097 62 E HA -0.186 4.164 4.350 0.000 0.000 0.196 62 E C 2.209 178.727 176.600 -0.136 0.000 1.000 62 E CA 1.203 57.547 56.400 -0.094 0.000 0.804 62 E CB -0.208 29.463 29.700 -0.048 0.000 0.740 62 E HN 0.273 nan 8.360 nan 0.000 0.454 63 M N 0.023 119.529 119.600 -0.157 0.000 2.132 63 M HA -0.131 4.349 4.480 0.000 0.000 0.263 63 M C 2.508 178.602 176.300 -0.343 0.000 1.065 63 M CA 1.156 56.303 55.300 -0.256 0.000 1.122 63 M CB -0.170 32.301 32.600 -0.214 0.000 1.365 63 M HN -0.002 nan 8.290 nan 0.000 0.411 64 R N 0.959 121.287 120.500 -0.287 0.000 2.080 64 R HA -0.150 4.190 4.340 0.000 0.000 0.236 64 R C 1.991 178.220 176.300 -0.118 0.000 1.137 64 R CA 1.561 57.568 56.100 -0.154 0.000 0.943 64 R CB -0.050 30.010 30.300 -0.400 0.000 0.846 64 R HN 0.269 nan 8.270 nan 0.000 0.431 65 K N -0.195 120.123 120.400 -0.136 0.000 2.209 65 K HA -0.100 4.220 4.320 0.000 0.000 0.204 65 K C 1.822 178.373 176.600 -0.083 0.000 1.048 65 K CA 1.182 57.417 56.287 -0.086 0.000 0.940 65 K CB -0.040 32.415 32.500 -0.076 0.000 0.729 65 K HN 0.247 nan 8.250 nan 0.000 0.451 66 A N 0.721 123.471 122.820 -0.117 0.000 2.206 66 A HA 0.116 4.436 4.320 0.000 0.000 0.211 66 A C 1.401 178.921 177.584 -0.107 0.000 1.158 66 A CA 0.953 52.925 52.037 -0.109 0.000 0.761 66 A CB -0.376 18.545 19.000 -0.131 0.000 0.801 66 A HN 0.414 nan 8.150 nan 0.000 0.473 67 G N -0.057 108.677 108.800 -0.109 0.000 2.160 67 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 67 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 67 G C 0.745 175.581 174.900 -0.107 0.000 1.022 67 G CA 0.629 45.684 45.100 -0.074 0.000 0.741 67 G HN 1.231 nan 8.290 nan 0.000 0.508 68 I N -3.766 116.660 120.570 -0.240 0.000 2.480 68 I HA 0.394 4.564 4.170 0.000 0.000 0.251 68 I C 1.353 177.343 176.117 -0.213 0.000 1.124 68 I CA -0.000 61.126 61.300 -0.289 0.000 1.444 68 I CB -0.193 37.538 38.000 -0.449 0.000 1.098 68 I HN -0.030 nan 8.210 nan 0.000 0.428 69 F N 2.782 122.748 119.950 0.028 0.000 2.450 69 F HA 0.169 4.696 4.527 0.000 0.000 0.339 69 F C 1.702 177.531 175.800 0.050 0.000 1.146 69 F CA -0.417 57.620 58.000 0.061 0.000 1.267 69 F CB 0.441 39.510 39.000 0.115 0.000 1.178 69 F HN 0.164 nan 8.300 nan 0.000 0.585 70 Q N -0.831 119.134 119.800 0.275 0.000 2.247 70 Q HA 0.106 4.446 4.340 0.000 0.000 0.211 70 Q C 0.752 176.831 176.000 0.131 0.000 0.861 70 Q CA 0.636 56.532 55.803 0.155 0.000 0.949 70 Q CB 0.208 29.010 28.738 0.107 0.000 1.115 70 Q HN 0.627 nan 8.270 nan 0.000 0.507 71 S N -0.551 115.239 115.700 0.150 0.000 2.559 71 S HA 0.598 5.068 4.470 0.000 0.000 0.226 71 S C 0.462 175.115 174.600 0.088 0.000 1.000 71 S CA -0.053 58.196 58.200 0.082 0.000 0.948 71 S CB 1.158 64.376 63.200 0.030 0.000 0.870 71 S HN 0.365 nan 8.310 nan 0.000 0.497 72 A N 1.805 124.724 122.820 0.166 0.000 2.768 72 A HA 0.607 4.927 4.320 0.000 0.000 0.298 72 A C -0.333 177.383 177.584 0.221 0.000 1.159 72 A CA -0.793 51.362 52.037 0.196 0.000 0.783 72 A CB 0.794 19.961 19.000 0.279 0.000 1.333 72 A HN 0.110 nan 8.150 nan 0.000 0.412 73 K N 0.000 120.483 120.400 0.138 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.346 56.287 0.099 0.000 0.838 73 K CB 0.000 32.541 32.500 0.068 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543