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 3g5g_1_H DATA FIRST_RESID 2 DATA SEQUENCE ESFLLSKVSF VIKKIRLEKG MTQEDLAYKS NLDRTYISGI ERNSRNLTIK DATA SEQUENCE SLELIMKGLE VSDVVFFEML IKEILKHD 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 2 E HA 0.000 nan 4.350 nan 0.000 0.000 2 E C 0.000 176.636 176.600 0.059 0.000 0.000 2 E CA 0.000 56.430 56.400 0.049 0.000 0.000 2 E CB 0.000 29.723 29.700 0.038 0.000 0.000 3 S N -0.053 115.688 115.700 0.069 0.000 2.706 3 S HA 0.385 4.852 4.470 -0.004 0.000 0.270 3 S C -0.168 174.499 174.600 0.112 0.000 1.163 3 S CA -0.836 57.420 58.200 0.093 0.000 1.042 3 S CB 0.223 63.465 63.200 0.069 0.000 1.079 3 S HN 0.319 nan 8.310 nan 0.000 0.474 4 F N 5.323 125.283 119.950 0.016 0.000 2.069 4 F HA -0.068 4.457 4.527 -0.003 0.000 0.298 4 F C 1.573 177.386 175.800 0.021 0.000 1.113 4 F CA 2.051 60.057 58.000 0.011 0.000 1.214 4 F CB -0.126 38.877 39.000 0.005 0.000 0.978 4 F HN 0.642 nan 8.300 nan 0.000 0.474 5 L N 0.399 121.681 121.223 0.099 0.000 2.017 5 L HA -0.184 4.154 4.340 -0.004 0.000 0.208 5 L C 2.263 179.106 176.870 -0.046 0.000 1.073 5 L CA 1.615 56.460 54.840 0.007 0.000 0.745 5 L CB -1.096 41.046 42.059 0.139 0.000 0.894 5 L HN 0.367 nan 8.230 nan 0.000 0.432 6 L N -0.808 120.416 121.223 0.002 0.000 2.043 6 L HA -0.273 4.064 4.340 -0.004 0.000 0.212 6 L C 2.708 179.561 176.870 -0.028 0.000 1.075 6 L CA 2.048 56.892 54.840 0.007 0.000 0.752 6 L CB -0.473 41.598 42.059 0.019 0.000 0.891 6 L HN 0.662 nan 8.230 nan 0.000 0.432 7 S N -0.802 114.850 115.700 -0.081 0.000 2.382 7 S HA -0.187 4.280 4.470 -0.004 0.000 0.228 7 S C 1.956 176.496 174.600 -0.100 0.000 1.027 7 S CA 0.754 58.902 58.200 -0.087 0.000 0.991 7 S CB -0.208 62.925 63.200 -0.112 0.000 0.823 7 S HN 0.338 nan 8.310 nan 0.000 0.469 8 K N 1.144 121.403 120.400 -0.235 0.000 2.057 8 K HA 0.125 4.443 4.320 -0.004 0.000 0.206 8 K C 2.301 178.898 176.600 -0.005 0.000 1.050 8 K CA 1.121 57.293 56.287 -0.192 0.000 0.935 8 K CB -1.228 31.073 32.500 -0.332 0.000 0.715 8 K HN 0.387 nan 8.250 nan 0.000 0.439 9 V N 2.071 122.001 119.914 0.026 0.000 2.295 9 V HA -0.254 3.863 4.120 -0.004 0.000 0.246 9 V C 2.634 178.815 176.094 0.144 0.000 1.049 9 V CA 2.326 64.707 62.300 0.135 0.000 1.024 9 V CB -0.767 31.160 31.823 0.173 0.000 0.648 9 V HN 0.453 nan 8.190 nan 0.000 0.447 10 S N -0.356 115.397 115.700 0.088 0.000 2.402 10 S HA -0.218 4.249 4.470 -0.004 0.000 0.229 10 S C 1.977 176.611 174.600 0.057 0.000 1.021 10 S CA 1.502 59.736 58.200 0.057 0.000 0.974 10 S CB -0.769 62.440 63.200 0.014 0.000 0.800 10 S HN 0.528 nan 8.310 nan 0.000 0.484 11 F N 2.345 122.261 119.950 -0.055 0.000 2.126 11 F HA -0.045 4.480 4.527 -0.003 0.000 0.299 11 F C 2.160 177.917 175.800 -0.071 0.000 1.096 11 F CA 1.603 59.563 58.000 -0.068 0.000 1.255 11 F CB -0.329 38.614 39.000 -0.094 0.000 0.997 11 F HN 0.102 nan 8.300 nan 0.000 0.479 12 V N 0.444 120.394 119.914 0.060 0.000 2.548 12 V HA -0.254 3.863 4.120 -0.004 0.000 0.249 12 V C 2.327 178.381 176.094 -0.067 0.000 1.055 12 V CA 1.671 63.913 62.300 -0.096 0.000 1.065 12 V CB -0.490 31.140 31.823 -0.321 0.000 0.681 12 V HN 0.347 nan 8.190 nan 0.000 0.462 13 I N -0.026 120.584 120.570 0.066 0.000 2.127 13 I HA -0.300 3.867 4.170 -0.004 0.000 0.241 13 I C 2.605 178.703 176.117 -0.032 0.000 1.075 13 I CA 1.895 63.254 61.300 0.098 0.000 1.334 13 I CB -0.417 37.633 38.000 0.084 0.000 1.040 13 I HN 0.235 nan 8.210 nan 0.000 0.405 14 K N 1.178 121.509 120.400 -0.115 0.000 2.057 14 K HA -0.262 4.056 4.320 -0.004 0.000 0.207 14 K C 2.239 178.709 176.600 -0.216 0.000 1.049 14 K CA 1.622 57.806 56.287 -0.171 0.000 0.931 14 K CB -0.046 32.315 32.500 -0.231 0.000 0.714 14 K HN 0.146 nan 8.250 nan 0.000 0.440 15 K N 0.725 120.936 120.400 -0.315 0.000 2.026 15 K HA -0.122 4.196 4.320 -0.004 0.000 0.208 15 K C 2.042 178.557 176.600 -0.142 0.000 1.048 15 K CA 1.458 57.575 56.287 -0.284 0.000 0.929 15 K CB -0.079 32.216 32.500 -0.343 0.000 0.713 15 K HN 0.127 nan 8.250 nan 0.000 0.439 16 I N 0.578 121.091 120.570 -0.094 0.000 2.252 16 I HA -0.248 3.919 4.170 -0.004 0.000 0.245 16 I C 2.718 178.816 176.117 -0.031 0.000 1.102 16 I CA 0.968 62.245 61.300 -0.038 0.000 1.385 16 I CB -0.303 37.708 38.000 0.017 0.000 1.064 16 I HN 0.233 nan 8.210 nan 0.000 0.414 17 R N 1.496 121.975 120.500 -0.036 0.000 2.096 17 R HA -0.204 4.134 4.340 -0.004 0.000 0.240 17 R C 2.315 178.592 176.300 -0.038 0.000 1.139 17 R CA 1.756 57.838 56.100 -0.031 0.000 0.952 17 R CB -0.304 29.975 30.300 -0.036 0.000 0.854 17 R HN 0.315 nan 8.270 nan 0.000 0.436 18 L N 0.148 121.335 121.223 -0.060 0.000 2.093 18 L HA -0.131 4.207 4.340 -0.004 0.000 0.208 18 L C 2.415 179.259 176.870 -0.043 0.000 1.085 18 L CA 1.453 56.260 54.840 -0.056 0.000 0.755 18 L CB -0.433 41.580 42.059 -0.077 0.000 0.904 18 L HN 0.329 nan 8.230 nan 0.000 0.435 19 E N 0.072 120.245 120.200 -0.045 0.000 2.077 19 E HA -0.183 4.164 4.350 -0.004 0.000 0.193 19 E C 1.783 178.371 176.600 -0.020 0.000 0.989 19 E CA 0.852 57.233 56.400 -0.032 0.000 0.800 19 E CB 0.171 29.852 29.700 -0.032 0.000 0.746 19 E HN 0.215 nan 8.360 nan 0.000 0.452 20 K N -0.457 119.933 120.400 -0.016 0.000 2.555 20 K HA 0.009 4.326 4.320 -0.004 0.000 0.193 20 K C 1.015 177.610 176.600 -0.007 0.000 1.032 20 K CA 0.787 57.069 56.287 -0.008 0.000 1.004 20 K CB 0.162 32.662 32.500 -0.001 0.000 0.804 20 K HN 0.298 nan 8.250 nan 0.000 0.496 21 G N 1.809 110.601 108.800 -0.013 0.000 2.198 21 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.260 21 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.260 21 G C 0.011 174.905 174.900 -0.009 0.000 1.025 21 G CA 0.486 45.579 45.100 -0.012 0.000 0.769 21 G HN 0.274 nan 8.290 nan 0.000 0.507 22 M N 1.019 120.615 119.600 -0.008 0.000 2.423 22 M HA 0.521 4.998 4.480 -0.004 0.000 0.335 22 M C 1.072 177.368 176.300 -0.006 0.000 1.177 22 M CA -0.216 55.084 55.300 -0.001 0.000 1.038 22 M CB 1.610 34.216 32.600 0.010 0.000 1.641 22 M HN 0.355 nan 8.290 nan 0.000 0.455 23 T N -1.572 112.981 114.554 -0.002 0.000 2.824 23 T HA 0.232 4.580 4.350 -0.004 0.000 0.277 23 T C 0.774 175.476 174.700 0.005 0.000 0.975 23 T CA -0.632 61.465 62.100 -0.004 0.000 0.966 23 T CB 0.905 69.770 68.868 -0.005 0.000 1.054 23 T HN 0.733 nan 8.240 nan 0.000 0.533 24 Q N 0.043 119.844 119.800 0.002 0.000 2.124 24 Q HA -0.157 4.180 4.340 -0.004 0.000 0.202 24 Q C 2.190 178.208 176.000 0.029 0.000 0.977 24 Q CA 1.830 57.638 55.803 0.009 0.000 0.850 24 Q CB -0.217 28.522 28.738 0.001 0.000 0.901 24 Q HN 0.759 nan 8.270 nan 0.000 0.429 25 E N 0.981 121.198 120.200 0.028 0.000 2.077 25 E HA -0.185 4.163 4.350 -0.004 0.000 0.193 25 E C 1.622 178.268 176.600 0.076 0.000 0.989 25 E CA 1.324 57.751 56.400 0.044 0.000 0.800 25 E CB -0.143 29.570 29.700 0.020 0.000 0.746 25 E HN 0.289 nan 8.360 nan 0.000 0.452 26 D N 0.114 120.548 120.400 0.057 0.000 2.116 26 D HA -0.165 4.472 4.640 -0.004 0.000 0.193 26 D C 1.906 178.281 176.300 0.126 0.000 0.998 26 D CA 0.828 54.882 54.000 0.089 0.000 0.836 26 D CB -0.297 40.531 40.800 0.047 0.000 0.951 26 D HN 0.087 nan 8.370 nan 0.000 0.449 27 L N 0.752 122.019 121.223 0.073 0.000 2.093 27 L HA 0.012 4.349 4.340 -0.004 0.000 0.208 27 L C 2.127 179.032 176.870 0.060 0.000 1.085 27 L CA 1.507 56.380 54.840 0.054 0.000 0.755 27 L CB -0.849 41.226 42.059 0.026 0.000 0.904 27 L HN -0.034 nan 8.230 nan 0.000 0.435 28 A N -1.068 121.799 122.820 0.077 0.000 1.883 28 A HA -0.322 3.996 4.320 -0.004 0.000 0.217 28 A C 2.348 179.981 177.584 0.082 0.000 1.186 28 A CA 2.005 54.090 52.037 0.080 0.000 0.624 28 A CB -1.322 17.731 19.000 0.088 0.000 0.822 28 A HN 0.641 nan 8.150 nan 0.000 0.444 29 Y N 0.407 120.711 120.300 0.007 0.000 2.128 29 Y HA -0.202 4.346 4.550 -0.003 0.000 0.284 29 Y C 2.092 177.992 175.900 -0.001 0.000 1.154 29 Y CA 2.290 60.391 58.100 0.002 0.000 1.149 29 Y CB 0.001 38.461 38.460 -0.000 0.000 0.976 29 Y HN 0.094 nan 8.280 nan 0.000 0.505 30 K N -0.063 120.281 120.400 -0.094 0.000 2.288 30 K HA -0.002 4.316 4.320 -0.004 0.000 0.201 30 K C 1.985 178.489 176.600 -0.160 0.000 1.048 30 K CA 1.123 57.304 56.287 -0.177 0.000 0.956 30 K CB -0.132 32.366 32.500 -0.003 0.000 0.746 30 K HN 0.282 nan 8.250 nan 0.000 0.461 31 S N 0.659 116.298 115.700 -0.101 0.000 2.503 31 S HA 0.043 4.510 4.470 -0.004 0.000 0.217 31 S C 0.197 174.747 174.600 -0.083 0.000 0.999 31 S CA -0.189 57.969 58.200 -0.070 0.000 0.914 31 S CB 0.063 63.254 63.200 -0.016 0.000 0.782 31 S HN 0.282 nan 8.310 nan 0.000 0.520 32 N N 0.793 119.424 118.700 -0.114 0.000 2.776 32 N HA -0.128 4.609 4.740 -0.004 0.000 0.250 32 N C -0.739 174.739 175.510 -0.054 0.000 1.112 32 N CA 0.542 53.535 53.050 -0.094 0.000 0.733 32 N CB -1.498 36.932 38.487 -0.095 0.000 1.097 32 N HN 0.386 nan 8.380 nan 0.000 0.558 33 L N -0.297 120.914 121.223 -0.019 0.000 2.304 33 L HA 0.426 4.764 4.340 -0.004 0.000 0.268 33 L C 0.796 177.692 176.870 0.044 0.000 1.010 33 L CA -0.786 54.060 54.840 0.010 0.000 0.813 33 L CB 1.216 43.328 42.059 0.089 0.000 1.315 33 L HN -0.090 nan 8.230 nan 0.000 0.445 34 D N 0.143 120.578 120.400 0.058 0.000 2.345 34 D HA 0.112 4.749 4.640 -0.004 0.000 0.247 34 D C 0.892 177.260 176.300 0.113 0.000 1.108 34 D CA -0.124 53.921 54.000 0.075 0.000 0.894 34 D CB 1.434 42.272 40.800 0.063 0.000 1.203 34 D HN 0.408 nan 8.370 nan 0.000 0.430 35 R N 0.448 120.996 120.500 0.081 0.000 2.096 35 R HA -0.163 4.174 4.340 -0.004 0.000 0.240 35 R C 2.176 178.517 176.300 0.070 0.000 1.139 35 R CA 2.034 58.175 56.100 0.069 0.000 0.952 35 R CB -0.701 29.628 30.300 0.050 0.000 0.854 35 R HN 0.560 nan 8.270 nan 0.000 0.436 36 T N -1.581 113.020 114.554 0.078 0.000 2.833 36 T HA -0.218 4.129 4.350 -0.004 0.000 0.269 36 T C 1.805 176.564 174.700 0.099 0.000 1.054 36 T CA 1.096 63.239 62.100 0.073 0.000 1.135 36 T CB -0.458 68.452 68.868 0.071 0.000 0.869 36 T HN 0.297 nan 8.240 nan 0.000 0.466 37 Y N 1.744 122.047 120.300 0.004 0.000 2.200 37 Y HA 0.068 4.615 4.550 -0.004 0.000 0.290 37 Y C 2.126 178.028 175.900 0.002 0.000 1.137 37 Y CA 0.579 58.681 58.100 0.002 0.000 1.163 37 Y CB -0.308 38.151 38.460 -0.001 0.000 0.988 37 Y HN 0.095 nan 8.280 nan 0.000 0.518 38 I N -0.913 119.669 120.570 0.019 0.000 2.202 38 I HA -0.280 3.887 4.170 -0.004 0.000 0.242 38 I C 2.679 178.746 176.117 -0.084 0.000 1.091 38 I CA 1.717 62.982 61.300 -0.058 0.000 1.368 38 I CB -1.646 36.364 38.000 0.017 0.000 1.058 38 I HN 0.237 nan 8.210 nan 0.000 0.410 39 S N 0.924 116.602 115.700 -0.038 0.000 2.365 39 S HA -0.184 4.283 4.470 -0.004 0.000 0.225 39 S C 2.170 176.734 174.600 -0.060 0.000 1.039 39 S CA 1.922 60.101 58.200 -0.036 0.000 1.033 39 S CB -0.703 62.492 63.200 -0.008 0.000 0.887 39 S HN 0.557 nan 8.310 nan 0.000 0.447 40 G N 1.107 109.860 108.800 -0.079 0.000 2.418 40 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.217 40 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.217 40 G C 1.429 176.242 174.900 -0.146 0.000 1.158 40 G CA 0.950 45.992 45.100 -0.096 0.000 0.771 40 G HN 0.572 nan 8.290 nan 0.000 0.545 41 I N 0.528 120.949 120.570 -0.248 0.000 2.208 41 I HA -0.168 4.000 4.170 -0.004 0.000 0.245 41 I C 2.765 178.813 176.117 -0.115 0.000 1.097 41 I CA 1.340 62.502 61.300 -0.230 0.000 1.363 41 I CB -0.178 37.628 38.000 -0.323 0.000 1.051 41 I HN 0.257 nan 8.210 nan 0.000 0.413 42 E N 0.186 120.331 120.200 -0.093 0.000 2.204 42 E HA -0.152 4.196 4.350 -0.004 0.000 0.194 42 E C 2.138 178.717 176.600 -0.035 0.000 0.989 42 E CA 0.534 56.901 56.400 -0.056 0.000 0.824 42 E CB -0.031 29.635 29.700 -0.056 0.000 0.756 42 E HN 0.395 nan 8.360 nan 0.000 0.477 43 R N 0.658 121.134 120.500 -0.039 0.000 2.276 43 R HA 0.010 4.347 4.340 -0.004 0.000 0.203 43 R C 0.052 176.341 176.300 -0.017 0.000 1.017 43 R CA 0.125 56.212 56.100 -0.022 0.000 1.010 43 R CB 0.034 30.321 30.300 -0.022 0.000 0.900 43 R HN 0.119 nan 8.270 nan 0.000 0.469 44 N N 0.362 119.046 118.700 -0.028 0.000 2.771 44 N HA -0.125 4.612 4.740 -0.004 0.000 0.249 44 N C -0.133 175.367 175.510 -0.016 0.000 1.069 44 N CA 1.212 54.250 53.050 -0.020 0.000 0.688 44 N CB -1.176 37.309 38.487 -0.003 0.000 0.928 44 N HN 0.382 nan 8.380 nan 0.000 0.551 45 S N -1.842 113.840 115.700 -0.030 0.000 2.847 45 S HA 0.260 4.727 4.470 -0.004 0.000 0.254 45 S C 0.212 174.805 174.600 -0.012 0.000 1.039 45 S CA -0.543 57.649 58.200 -0.014 0.000 1.113 45 S CB 1.157 64.352 63.200 -0.008 0.000 1.092 45 S HN 0.257 nan 8.310 nan 0.000 0.620 46 R N 1.133 121.611 120.500 -0.037 0.000 2.795 46 R HA 0.511 4.848 4.340 -0.004 0.000 0.275 46 R C -1.111 175.186 176.300 -0.004 0.000 0.981 46 R CA -0.724 55.372 56.100 -0.008 0.000 0.917 46 R CB 0.500 30.785 30.300 -0.025 0.000 1.202 46 R HN 0.132 nan 8.270 nan 0.000 0.469 47 N N 0.927 119.658 118.700 0.051 0.000 2.381 47 N HA 0.294 5.032 4.740 -0.004 0.000 0.254 47 N C -0.932 174.637 175.510 0.098 0.000 1.264 47 N CA -0.299 52.787 53.050 0.060 0.000 0.942 47 N CB 0.699 39.227 38.487 0.067 0.000 1.190 47 N HN 0.448 nan 8.380 nan 0.000 0.495 48 L N 0.409 121.687 121.223 0.092 0.000 2.476 48 L HA 0.418 4.755 4.340 -0.004 0.000 0.269 48 L C -0.039 176.894 176.870 0.106 0.000 0.965 48 L CA -0.481 54.436 54.840 0.128 0.000 0.845 48 L CB 1.350 43.441 42.059 0.054 0.000 1.259 48 L HN 0.695 nan 8.230 nan 0.000 0.403 49 T N 1.487 116.109 114.554 0.114 0.000 2.816 49 T HA 0.322 4.669 4.350 -0.004 0.000 0.282 49 T C 1.426 176.163 174.700 0.060 0.000 0.993 49 T CA -0.674 61.469 62.100 0.072 0.000 0.994 49 T CB 0.695 69.593 68.868 0.050 0.000 1.025 49 T HN 0.477 nan 8.240 nan 0.000 0.529 50 I N 0.745 121.345 120.570 0.050 0.000 2.226 50 I HA -0.084 4.084 4.170 -0.004 0.000 0.245 50 I C 2.471 178.602 176.117 0.025 0.000 1.100 50 I CA 1.480 62.808 61.300 0.047 0.000 1.374 50 I CB -1.205 36.825 38.000 0.050 0.000 1.057 50 I HN 0.782 nan 8.210 nan 0.000 0.413 51 K N 0.400 120.810 120.400 0.018 0.000 2.057 51 K HA -0.114 4.204 4.320 -0.004 0.000 0.207 51 K C 2.313 178.911 176.600 -0.004 0.000 1.049 51 K CA 1.550 57.837 56.287 0.001 0.000 0.931 51 K CB -0.109 32.388 32.500 -0.004 0.000 0.714 51 K HN 0.170 nan 8.250 nan 0.000 0.440 52 S N 1.554 117.265 115.700 0.019 0.000 2.368 52 S HA -0.073 4.394 4.470 -0.004 0.000 0.224 52 S C 1.809 176.422 174.600 0.021 0.000 1.029 52 S CA 0.679 58.907 58.200 0.046 0.000 0.988 52 S CB -0.170 63.120 63.200 0.149 0.000 0.838 52 S HN 0.254 nan 8.310 nan 0.000 0.462 53 L N 1.379 122.599 121.223 -0.006 0.000 2.012 53 L HA -0.201 4.137 4.340 -0.004 0.000 0.210 53 L C 2.600 179.372 176.870 -0.162 0.000 1.073 53 L CA 1.816 56.596 54.840 -0.100 0.000 0.748 53 L CB -0.445 41.557 42.059 -0.095 0.000 0.891 53 L HN 0.425 nan 8.230 nan 0.000 0.431 54 E N -0.158 119.982 120.200 -0.100 0.000 2.085 54 E HA -0.252 4.095 4.350 -0.004 0.000 0.194 54 E C 2.356 178.901 176.600 -0.093 0.000 0.994 54 E CA 1.161 57.502 56.400 -0.099 0.000 0.801 54 E CB -0.061 29.611 29.700 -0.046 0.000 0.743 54 E HN 0.522 nan 8.360 nan 0.000 0.453 55 L N 0.508 121.692 121.223 -0.064 0.000 2.083 55 L HA -0.204 4.134 4.340 -0.004 0.000 0.209 55 L C 2.469 179.300 176.870 -0.064 0.000 1.083 55 L CA 0.900 55.707 54.840 -0.056 0.000 0.752 55 L CB -0.345 41.692 42.059 -0.038 0.000 0.899 55 L HN 0.260 nan 8.230 nan 0.000 0.433 56 I N -0.669 119.856 120.570 -0.074 0.000 2.202 56 I HA -0.312 3.856 4.170 -0.004 0.000 0.242 56 I C 2.577 178.619 176.117 -0.126 0.000 1.091 56 I CA 1.433 62.683 61.300 -0.083 0.000 1.368 56 I CB -0.173 37.780 38.000 -0.078 0.000 1.058 56 I HN 0.248 nan 8.210 nan 0.000 0.410 57 M N 0.101 119.573 119.600 -0.212 0.000 2.213 57 M HA -0.223 4.254 4.480 -0.004 0.000 0.263 57 M C 2.361 178.595 176.300 -0.110 0.000 1.062 57 M CA 1.574 56.744 55.300 -0.216 0.000 1.105 57 M CB -0.391 32.007 32.600 -0.336 0.000 1.385 57 M HN 0.121 nan 8.290 nan 0.000 0.417 58 K N 0.487 120.831 120.400 -0.094 0.000 2.057 58 K HA -0.114 4.203 4.320 -0.004 0.000 0.206 58 K C 1.969 178.538 176.600 -0.051 0.000 1.050 58 K CA 1.618 57.867 56.287 -0.063 0.000 0.935 58 K CB -0.323 32.141 32.500 -0.060 0.000 0.715 58 K HN 0.402 nan 8.250 nan 0.000 0.439 59 G N 1.355 110.123 108.800 -0.053 0.000 2.422 59 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.218 59 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.218 59 G C 1.506 176.395 174.900 -0.018 0.000 1.146 59 G CA 0.461 45.538 45.100 -0.037 0.000 0.769 59 G HN 0.242 nan 8.290 nan 0.000 0.547 60 L N -0.323 120.886 121.223 -0.023 0.000 2.478 60 L HA 0.143 4.480 4.340 -0.004 0.000 0.223 60 L C 0.863 177.732 176.870 -0.003 0.000 1.140 60 L CA 0.320 55.156 54.840 -0.006 0.000 0.842 60 L CB -0.295 41.766 42.059 0.004 0.000 0.953 60 L HN 0.285 nan 8.230 nan 0.000 0.452 61 E N -0.210 119.982 120.200 -0.013 0.000 2.320 61 E HA -0.199 4.148 4.350 -0.004 0.000 0.234 61 E C -0.482 176.118 176.600 0.000 0.000 1.183 61 E CA 0.131 56.527 56.400 -0.008 0.000 0.713 61 E CB -1.218 28.482 29.700 -0.000 0.000 1.226 61 E HN 0.181 nan 8.360 nan 0.000 0.382 62 V N 0.987 120.899 119.914 -0.002 0.000 2.769 62 V HA 0.531 4.648 4.120 -0.004 0.000 0.312 62 V C 0.139 176.237 176.094 0.007 0.000 1.061 62 V CA 0.143 62.454 62.300 0.018 0.000 0.931 62 V CB 2.179 34.037 31.823 0.058 0.000 1.010 62 V HN 0.367 nan 8.190 nan 0.000 0.433 63 S N 3.588 119.303 115.700 0.025 0.000 2.601 63 S HA 0.231 4.698 4.470 -0.004 0.000 0.271 63 S C 0.741 175.365 174.600 0.039 0.000 1.305 63 S CA -0.244 57.973 58.200 0.028 0.000 1.022 63 S CB 1.129 64.354 63.200 0.041 0.000 0.940 63 S HN 0.770 nan 8.310 nan 0.000 0.525 64 D N 1.546 121.975 120.400 0.047 0.000 2.126 64 D HA -0.142 4.495 4.640 -0.004 0.000 0.190 64 D C 2.098 178.525 176.300 0.211 0.000 1.001 64 D CA 1.423 55.481 54.000 0.098 0.000 0.841 64 D CB -0.747 40.175 40.800 0.204 0.000 0.949 64 D HN 0.393 nan 8.370 nan 0.000 0.446 65 V N 1.261 121.299 119.914 0.207 0.000 2.255 65 V HA -0.230 3.887 4.120 -0.004 0.000 0.247 65 V C 2.718 178.910 176.094 0.163 0.000 1.051 65 V CA 1.902 64.329 62.300 0.212 0.000 1.018 65 V CB -0.790 31.113 31.823 0.133 0.000 0.641 65 V HN 0.171 nan 8.190 nan 0.000 0.445 66 V N -0.476 119.501 119.914 0.104 0.000 2.332 66 V HA -0.301 3.816 4.120 -0.004 0.000 0.248 66 V C 2.193 178.313 176.094 0.044 0.000 1.055 66 V CA 2.599 64.938 62.300 0.066 0.000 1.038 66 V CB -0.740 31.108 31.823 0.042 0.000 0.651 66 V HN 0.487 nan 8.190 nan 0.000 0.450 67 F N 0.831 120.711 119.950 -0.117 0.000 2.069 67 F HA -0.143 4.380 4.527 -0.006 0.000 0.298 67 F C 1.924 177.588 175.800 -0.226 0.000 1.113 67 F CA 2.528 60.386 58.000 -0.237 0.000 1.214 67 F CB -0.434 38.306 39.000 -0.434 0.000 0.978 67 F HN 0.264 nan 8.300 nan 0.000 0.474 68 F N 0.598 120.673 119.950 0.208 0.000 2.325 68 F HA -0.049 4.476 4.527 -0.003 0.000 0.299 68 F C 2.398 178.197 175.800 -0.001 0.000 1.090 68 F CA 1.274 59.336 58.000 0.104 0.000 1.392 68 F CB -1.044 38.050 39.000 0.157 0.000 1.053 68 F HN 0.036 nan 8.300 nan 0.000 0.521 69 E N 0.042 120.332 120.200 0.150 0.000 2.077 69 E HA -0.217 4.130 4.350 -0.004 0.000 0.193 69 E C 2.258 178.860 176.600 0.003 0.000 0.989 69 E CA 1.285 57.731 56.400 0.075 0.000 0.800 69 E CB -0.140 29.597 29.700 0.062 0.000 0.746 69 E HN 0.335 nan 8.360 nan 0.000 0.452 70 M N 0.192 119.746 119.600 -0.078 0.000 2.213 70 M HA -0.155 4.322 4.480 -0.004 0.000 0.263 70 M C 2.341 178.553 176.300 -0.147 0.000 1.062 70 M CA 0.962 56.182 55.300 -0.132 0.000 1.105 70 M CB -0.123 32.344 32.600 -0.221 0.000 1.385 70 M HN 0.256 nan 8.290 nan 0.000 0.417 71 L N 0.499 121.603 121.223 -0.197 0.000 2.017 71 L HA -0.233 4.104 4.340 -0.004 0.000 0.208 71 L C 2.277 179.142 176.870 -0.008 0.000 1.073 71 L CA 1.602 56.371 54.840 -0.117 0.000 0.745 71 L CB -0.262 41.792 42.059 -0.009 0.000 0.894 71 L HN 0.285 nan 8.230 nan 0.000 0.432 72 I N -0.099 120.493 120.570 0.037 0.000 2.163 72 I HA -0.374 3.794 4.170 -0.004 0.000 0.243 72 I C 2.543 178.677 176.117 0.027 0.000 1.085 72 I CA 1.372 62.701 61.300 0.049 0.000 1.347 72 I CB -0.296 37.740 38.000 0.060 0.000 1.044 72 I HN 0.215 nan 8.210 nan 0.000 0.408 73 K N 0.534 120.939 120.400 0.010 0.000 2.074 73 K HA -0.277 4.040 4.320 -0.004 0.000 0.209 73 K C 2.080 178.673 176.600 -0.012 0.000 1.048 73 K CA 1.764 58.052 56.287 0.001 0.000 0.926 73 K CB -0.030 32.466 32.500 -0.007 0.000 0.713 73 K HN 0.089 nan 8.250 nan 0.000 0.444 74 E N 0.551 120.734 120.200 -0.029 0.000 2.072 74 E HA -0.071 4.277 4.350 -0.004 0.000 0.190 74 E C 1.678 178.235 176.600 -0.071 0.000 0.982 74 E CA 1.110 57.466 56.400 -0.074 0.000 0.803 74 E CB -0.049 29.602 29.700 -0.081 0.000 0.755 74 E HN 0.301 nan 8.360 nan 0.000 0.453 75 I N -0.026 120.538 120.570 -0.010 0.000 2.361 75 I HA -0.226 3.941 4.170 -0.004 0.000 0.251 75 I C 1.573 177.758 176.117 0.114 0.000 1.133 75 I CA 0.356 61.706 61.300 0.083 0.000 1.413 75 I CB -0.046 38.032 38.000 0.131 0.000 1.073 75 I HN 0.171 nan 8.210 nan 0.000 0.424 76 L N 1.109 122.374 121.223 0.070 0.000 2.179 76 L HA -0.005 4.332 4.340 -0.004 0.000 0.208 76 L C 1.722 178.645 176.870 0.087 0.000 1.096 76 L CA 0.972 55.864 54.840 0.086 0.000 0.779 76 L CB -1.382 40.717 42.059 0.067 0.000 0.922 76 L HN 0.107 nan 8.230 nan 0.000 0.443 77 K N 0.866 121.275 120.400 0.015 0.000 2.441 77 K HA 0.034 4.351 4.320 -0.004 0.000 0.273 77 K C -0.104 176.507 176.600 0.019 0.000 1.090 77 K CA 0.689 56.951 56.287 -0.042 0.000 1.158 77 K CB -1.769 30.681 32.500 -0.082 0.000 0.847 77 K HN 0.715 nan 8.250 nan 0.000 0.483 78 H N -0.783 118.282 119.070 -0.009 0.000 2.731 78 H HA 0.691 5.244 4.556 -0.004 0.000 0.368 78 H C -0.160 175.163 175.328 -0.009 0.000 1.168 78 H CA -0.380 55.665 56.048 -0.006 0.000 1.181 78 H CB 0.960 30.720 29.762 -0.003 0.000 1.743 78 H HN 0.803 nan 8.280 nan 0.000 0.547 79 D N 0.000 120.478 120.400 0.131 0.000 6.856 79 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 79 D CA 0.000 54.035 54.000 0.057 0.000 0.868 79 D CB 0.000 40.842 40.800 0.070 0.000 0.688 79 D HN 0.000 nan 8.370 nan 0.000 0.683