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 2gtg_1_A DATA FIRST_RESID 2 DATA SEQUENCE DVYcEVcEFL VKEVTKLIDN NKTEKEILDA FDKMcSKLPK SLSEEcQEVV DATA SEQUENCE DTYGSSILSI LLEEVSPELV cSMLHLcS 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 D HA 0.000 nan 4.640 nan 0.000 0.000 2 D C 0.000 176.294 176.300 -0.010 0.000 0.000 2 D CA 0.000 54.008 54.000 0.013 0.000 0.000 2 D CB 0.000 40.808 40.800 0.013 0.000 0.000 3 V N -2.362 117.536 119.914 -0.027 0.000 6.059 3 V HA 0.130 4.251 4.120 0.002 0.000 0.094 3 V C 1.311 177.283 176.094 -0.202 0.000 1.070 3 V CA -0.241 61.986 62.300 -0.123 0.000 0.726 3 V CB -0.791 30.959 31.823 -0.122 0.000 0.970 3 V HN -0.022 nan 8.190 nan 0.000 0.711 4 Y N 1.099 121.379 120.300 -0.033 0.000 2.439 4 Y HA 0.101 4.653 4.550 0.003 0.000 0.292 4 Y C 2.863 178.721 175.900 -0.070 0.000 1.130 4 Y CA 1.815 59.882 58.100 -0.055 0.000 1.254 4 Y CB -0.286 38.134 38.460 -0.067 0.000 1.000 4 Y HN 0.579 nan 8.280 nan 0.000 0.554 5 c N 0.503 119.148 118.600 0.076 0.000 2.453 5 c HA -0.182 4.389 4.570 0.002 0.000 0.277 5 c C 2.783 176.885 174.090 0.019 0.000 1.262 5 c CA 1.698 58.044 56.329 0.028 0.000 1.718 5 c CB -0.981 41.543 42.510 0.024 0.000 2.031 5 c HN 0.693 nan 8.230 nan 0.000 0.480 6 E N -0.043 120.159 120.200 0.004 0.000 2.085 6 E HA -0.180 4.171 4.350 0.002 0.000 0.194 6 E C 2.055 178.683 176.600 0.048 0.000 0.994 6 E CA 1.916 58.324 56.400 0.012 0.000 0.801 6 E CB -0.113 29.573 29.700 -0.022 0.000 0.743 6 E HN 0.514 nan 8.360 nan 0.000 0.453 7 V N 0.678 120.598 119.914 0.010 0.000 2.427 7 V HA -0.254 3.867 4.120 0.002 0.000 0.248 7 V C 2.584 178.763 176.094 0.142 0.000 1.051 7 V CA 1.533 63.865 62.300 0.053 0.000 1.048 7 V CB -0.266 31.543 31.823 -0.023 0.000 0.666 7 V HN 0.609 nan 8.190 nan 0.000 0.456 8 c N 0.334 118.976 118.600 0.071 0.000 2.446 8 c HA -0.114 4.457 4.570 0.002 0.000 0.277 8 c C 2.783 176.913 174.090 0.067 0.000 1.275 8 c CA 1.099 57.454 56.329 0.042 0.000 1.727 8 c CB -0.923 41.562 42.510 -0.042 0.000 2.010 8 c HN 0.618 nan 8.230 nan 0.000 0.486 9 E N -0.013 120.228 120.200 0.070 0.000 2.077 9 E HA -0.212 4.140 4.350 0.002 0.000 0.193 9 E C 1.860 178.514 176.600 0.090 0.000 0.989 9 E CA 1.383 57.820 56.400 0.062 0.000 0.800 9 E CB -0.849 28.884 29.700 0.055 0.000 0.746 9 E HN 0.794 nan 8.360 nan 0.000 0.452 10 F N 2.003 121.957 119.950 0.008 0.000 2.043 10 F HA -0.247 4.279 4.527 -0.001 0.000 0.297 10 F C 2.256 178.081 175.800 0.041 0.000 1.121 10 F CA 1.575 59.586 58.000 0.018 0.000 1.199 10 F CB -0.446 38.563 39.000 0.014 0.000 0.968 10 F HN -0.103 nan 8.300 nan 0.000 0.478 11 L N -0.726 120.565 121.223 0.113 0.000 2.046 11 L HA -0.227 4.114 4.340 0.002 0.000 0.208 11 L C 2.408 179.276 176.870 -0.004 0.000 1.077 11 L CA 0.993 55.868 54.840 0.057 0.000 0.747 11 L CB -0.943 41.246 42.059 0.218 0.000 0.896 11 L HN 0.066 nan 8.230 nan 0.000 0.432 12 V N 0.029 119.949 119.914 0.010 0.000 2.287 12 V HA -0.326 3.795 4.120 0.002 0.000 0.248 12 V C 2.548 178.613 176.094 -0.048 0.000 1.053 12 V CA 1.912 64.216 62.300 0.007 0.000 1.027 12 V CB -0.448 31.380 31.823 0.008 0.000 0.646 12 V HN 0.409 nan 8.190 nan 0.000 0.447 13 K N -0.550 119.791 120.400 -0.099 0.000 2.057 13 K HA -0.176 4.145 4.320 0.002 0.000 0.207 13 K C 2.206 178.709 176.600 -0.162 0.000 1.049 13 K CA 1.484 57.698 56.287 -0.121 0.000 0.931 13 K CB -0.179 32.240 32.500 -0.136 0.000 0.714 13 K HN 0.426 nan 8.250 nan 0.000 0.440 14 E N 0.368 120.410 120.200 -0.264 0.000 2.150 14 E HA -0.122 4.230 4.350 0.002 0.000 0.193 14 E C 2.107 178.614 176.600 -0.156 0.000 0.985 14 E CA 0.863 57.102 56.400 -0.267 0.000 0.814 14 E CB -0.003 29.435 29.700 -0.437 0.000 0.752 14 E HN 0.081 nan 8.360 nan 0.000 0.466 15 V N 0.964 120.814 119.914 -0.108 0.000 2.453 15 V HA -0.176 3.946 4.120 0.002 0.000 0.247 15 V C 2.621 178.672 176.094 -0.072 0.000 1.048 15 V CA 2.004 64.251 62.300 -0.088 0.000 1.049 15 V CB -0.569 31.248 31.823 -0.010 0.000 0.672 15 V HN 0.333 nan 8.190 nan 0.000 0.457 16 T N -1.183 113.337 114.554 -0.056 0.000 2.915 16 T HA -0.188 4.164 4.350 0.002 0.000 0.269 16 T C 2.053 176.721 174.700 -0.054 0.000 1.071 16 T CA 1.228 63.300 62.100 -0.046 0.000 1.132 16 T CB -0.204 68.644 68.868 -0.033 0.000 0.878 16 T HN 0.196 nan 8.240 nan 0.000 0.479 17 K N 0.842 121.200 120.400 -0.070 0.000 2.026 17 K HA 0.080 4.401 4.320 0.002 0.000 0.208 17 K C 2.263 178.825 176.600 -0.064 0.000 1.048 17 K CA 1.195 57.442 56.287 -0.066 0.000 0.929 17 K CB -0.731 31.721 32.500 -0.079 0.000 0.713 17 K HN 0.448 nan 8.250 nan 0.000 0.439 18 L N 0.352 121.527 121.223 -0.080 0.000 2.201 18 L HA -0.102 4.239 4.340 0.002 0.000 0.212 18 L C 2.357 179.187 176.870 -0.067 0.000 1.105 18 L CA 0.647 55.438 54.840 -0.081 0.000 0.775 18 L CB -0.259 41.730 42.059 -0.116 0.000 0.913 18 L HN 0.094 nan 8.230 nan 0.000 0.440 19 I N -0.073 120.461 120.570 -0.060 0.000 2.202 19 I HA -0.253 3.918 4.170 0.002 0.000 0.242 19 I C 1.766 177.861 176.117 -0.036 0.000 1.091 19 I CA 1.170 62.444 61.300 -0.044 0.000 1.368 19 I CB -0.299 37.679 38.000 -0.036 0.000 1.058 19 I HN 0.236 nan 8.210 nan 0.000 0.410 20 D N 0.685 121.064 120.400 -0.036 0.000 2.350 20 D HA -0.112 4.529 4.640 0.002 0.000 0.216 20 D C 0.984 177.267 176.300 -0.028 0.000 0.968 20 D CA 0.903 54.886 54.000 -0.029 0.000 0.894 20 D CB -0.439 40.345 40.800 -0.028 0.000 0.909 20 D HN 0.321 nan 8.370 nan 0.000 0.520 21 N N 0.605 119.285 118.700 -0.034 0.000 2.238 21 N HA 0.050 4.792 4.740 0.002 0.000 0.222 21 N C -0.496 174.996 175.510 -0.030 0.000 1.133 21 N CA -0.185 52.847 53.050 -0.031 0.000 0.854 21 N CB 0.156 38.623 38.487 -0.034 0.000 1.041 21 N HN -0.063 nan 8.380 nan 0.000 0.510 22 N N -0.036 118.646 118.700 -0.030 0.000 2.782 22 N HA -0.170 4.571 4.740 0.002 0.000 0.251 22 N C -1.007 174.484 175.510 -0.031 0.000 1.101 22 N CA 0.703 53.737 53.050 -0.027 0.000 0.764 22 N CB -0.875 37.599 38.487 -0.021 0.000 1.122 22 N HN 0.300 nan 8.380 nan 0.000 0.561 23 K N 1.753 122.129 120.400 -0.041 0.000 2.350 23 K HA 0.128 4.450 4.320 0.002 0.000 0.279 23 K C 1.362 177.936 176.600 -0.045 0.000 1.027 23 K CA 0.116 56.375 56.287 -0.048 0.000 0.969 23 K CB 0.521 32.980 32.500 -0.068 0.000 0.954 23 K HN 0.343 nan 8.250 nan 0.000 0.474 24 T N -1.466 113.065 114.554 -0.038 0.000 2.734 24 T HA -0.023 4.328 4.350 0.002 0.000 0.314 24 T C 1.339 176.013 174.700 -0.042 0.000 1.057 24 T CA -0.330 61.751 62.100 -0.032 0.000 1.047 24 T CB 0.846 69.700 68.868 -0.024 0.000 0.991 24 T HN 0.641 nan 8.240 nan 0.000 0.540 25 E N 0.164 120.346 120.200 -0.031 0.000 2.072 25 E HA -0.174 4.177 4.350 0.002 0.000 0.191 25 E C 2.027 178.607 176.600 -0.034 0.000 0.985 25 E CA 1.003 57.384 56.400 -0.031 0.000 0.801 25 E CB -0.104 29.591 29.700 -0.008 0.000 0.750 25 E HN 0.640 nan 8.360 nan 0.000 0.452 26 K N 1.419 121.807 120.400 -0.021 0.000 2.020 26 K HA -0.225 4.096 4.320 0.002 0.000 0.212 26 K C 1.733 178.311 176.600 -0.036 0.000 1.050 26 K CA 2.163 58.441 56.287 -0.016 0.000 0.929 26 K CB -0.292 32.203 32.500 -0.008 0.000 0.714 26 K HN 0.151 nan 8.250 nan 0.000 0.443 27 E N -0.431 119.740 120.200 -0.048 0.000 2.209 27 E HA -0.136 4.216 4.350 0.002 0.000 0.196 27 E C 1.906 178.437 176.600 -0.116 0.000 0.993 27 E CA 1.388 57.750 56.400 -0.064 0.000 0.819 27 E CB -0.080 29.586 29.700 -0.057 0.000 0.745 27 E HN 0.402 nan 8.360 nan 0.000 0.477 28 I N 0.110 120.583 120.570 -0.162 0.000 2.494 28 I HA -0.169 4.002 4.170 0.002 0.000 0.250 28 I C 2.115 177.934 176.117 -0.497 0.000 1.112 28 I CA 0.436 61.544 61.300 -0.321 0.000 1.438 28 I CB -0.226 37.588 38.000 -0.310 0.000 1.111 28 I HN 0.090 nan 8.210 nan 0.000 0.431 29 L N 0.901 121.974 121.223 -0.249 0.000 2.021 29 L HA -0.295 4.047 4.340 0.002 0.000 0.215 29 L C 2.133 179.012 176.870 0.016 0.000 1.074 29 L CA 1.532 56.357 54.840 -0.026 0.000 0.760 29 L CB -0.766 41.351 42.059 0.097 0.000 0.889 29 L HN 0.291 nan 8.230 nan 0.000 0.433 30 D N -0.146 120.236 120.400 -0.029 0.000 2.178 30 D HA -0.088 4.553 4.640 0.002 0.000 0.202 30 D C 2.129 178.422 176.300 -0.012 0.000 0.974 30 D CA 1.345 55.348 54.000 0.005 0.000 0.841 30 D CB 0.039 40.837 40.800 -0.004 0.000 0.953 30 D HN 0.340 nan 8.370 nan 0.000 0.478 31 A N -0.091 122.664 122.820 -0.108 0.000 2.206 31 A HA -0.056 4.266 4.320 0.002 0.000 0.211 31 A C 1.604 179.163 177.584 -0.042 0.000 1.158 31 A CA 0.181 52.159 52.037 -0.098 0.000 0.761 31 A CB -0.652 18.256 19.000 -0.153 0.000 0.801 31 A HN 0.032 nan 8.150 nan 0.000 0.473 32 F N 1.862 121.835 119.950 0.037 0.000 2.126 32 F HA -0.224 4.304 4.527 0.001 0.000 0.299 32 F C 2.287 178.123 175.800 0.060 0.000 1.096 32 F CA 1.388 59.420 58.000 0.053 0.000 1.255 32 F CB -0.535 38.496 39.000 0.052 0.000 0.997 32 F HN 0.502 nan 8.300 nan 0.000 0.479 33 D N 0.336 120.870 120.400 0.222 0.000 2.149 33 D HA -0.245 4.396 4.640 0.002 0.000 0.198 33 D C 1.910 178.280 176.300 0.118 0.000 0.990 33 D CA 1.341 55.426 54.000 0.142 0.000 0.839 33 D CB -0.720 40.138 40.800 0.097 0.000 0.948 33 D HN 0.354 nan 8.370 nan 0.000 0.460 34 K N 0.361 120.825 120.400 0.106 0.000 2.418 34 K HA 0.037 4.358 4.320 0.002 0.000 0.195 34 K C 2.079 178.754 176.600 0.125 0.000 1.035 34 K CA -0.042 56.299 56.287 0.089 0.000 1.003 34 K CB 0.064 32.599 32.500 0.058 0.000 0.793 34 K HN 0.102 nan 8.250 nan 0.000 0.494 35 M N 0.206 119.914 119.600 0.179 0.000 2.156 35 M HA -0.116 4.366 4.480 0.002 0.000 0.264 35 M C 2.060 178.548 176.300 0.314 0.000 1.067 35 M CA 1.154 56.614 55.300 0.267 0.000 1.131 35 M CB -0.169 32.630 32.600 0.331 0.000 1.368 35 M HN 0.206 nan 8.290 nan 0.000 0.416 36 c N -0.219 118.506 118.600 0.208 0.000 2.491 36 c HA 0.004 4.575 4.570 0.002 0.000 0.277 36 c C 2.850 176.956 174.090 0.027 0.000 1.455 36 c CA 0.465 56.848 56.329 0.090 0.000 1.758 36 c CB -1.253 41.299 42.510 0.070 0.000 1.745 36 c HN 0.511 nan 8.230 nan 0.000 0.558 37 S N 0.441 116.180 115.700 0.065 0.000 2.406 37 S HA -0.096 4.375 4.470 0.002 0.000 0.228 37 S C 2.127 176.745 174.600 0.031 0.000 1.020 37 S CA 0.906 59.130 58.200 0.039 0.000 0.965 37 S CB -0.140 63.090 63.200 0.051 0.000 0.798 37 S HN 0.563 nan 8.310 nan 0.000 0.488 38 K N 0.653 121.103 120.400 0.083 0.000 2.173 38 K HA -0.087 4.235 4.320 0.002 0.000 0.207 38 K C 0.482 177.058 176.600 -0.041 0.000 1.046 38 K CA 0.814 57.160 56.287 0.098 0.000 0.929 38 K CB -0.369 32.350 32.500 0.366 0.000 0.720 38 K HN 0.380 nan 8.250 nan 0.000 0.453 39 L N 1.533 122.663 121.223 -0.155 0.000 2.352 39 L HA 0.277 4.618 4.340 0.002 0.000 0.269 39 L C -2.001 174.793 176.870 -0.127 0.000 1.034 39 L CA -2.314 52.391 54.840 -0.226 0.000 0.806 39 L CB 0.860 42.683 42.059 -0.393 0.000 1.244 39 L HN -0.046 nan 8.230 nan 0.000 0.447 40 P HA 0.070 nan 4.420 nan 0.000 0.271 40 P C -0.228 177.025 177.300 -0.079 0.000 1.233 40 P CA -0.333 62.720 63.100 -0.078 0.000 0.789 40 P CB 0.891 32.548 31.700 -0.072 0.000 0.951 41 K N 0.423 120.789 120.400 -0.056 0.000 2.209 41 K HA -0.086 4.235 4.320 0.002 0.000 0.204 41 K C 2.157 178.722 176.600 -0.057 0.000 1.048 41 K CA 1.623 57.881 56.287 -0.049 0.000 0.940 41 K CB -0.335 32.145 32.500 -0.033 0.000 0.729 41 K HN 0.436 nan 8.250 nan 0.000 0.451 42 S N 1.495 117.157 115.700 -0.063 0.000 2.380 42 S HA -0.179 4.292 4.470 0.002 0.000 0.229 42 S C 1.845 176.390 174.600 -0.092 0.000 1.043 42 S CA 1.247 59.406 58.200 -0.069 0.000 1.038 42 S CB -0.272 62.885 63.200 -0.071 0.000 0.872 42 S HN 0.251 nan 8.310 nan 0.000 0.456 43 L N 0.628 121.784 121.223 -0.112 0.000 2.463 43 L HA 0.130 4.471 4.340 0.002 0.000 0.219 43 L C 2.448 179.240 176.870 -0.130 0.000 1.088 43 L CA 0.237 54.989 54.840 -0.146 0.000 0.849 43 L CB -0.423 41.525 42.059 -0.184 0.000 1.012 43 L HN 0.251 nan 8.230 nan 0.000 0.468 44 S N 0.276 115.915 115.700 -0.102 0.000 2.365 44 S HA -0.292 4.180 4.470 0.002 0.000 0.225 44 S C 1.821 176.397 174.600 -0.040 0.000 1.039 44 S CA 1.989 60.145 58.200 -0.072 0.000 1.033 44 S CB -0.147 63.024 63.200 -0.049 0.000 0.887 44 S HN 0.468 nan 8.310 nan 0.000 0.447 45 E N 0.704 120.883 120.200 -0.035 0.000 2.051 45 E HA -0.211 4.141 4.350 0.002 0.000 0.192 45 E C 1.836 178.442 176.600 0.010 0.000 0.991 45 E CA 1.278 57.674 56.400 -0.007 0.000 0.799 45 E CB -0.065 29.631 29.700 -0.007 0.000 0.748 45 E HN 0.385 nan 8.360 nan 0.000 0.449 46 E N 0.178 120.356 120.200 -0.036 0.000 2.110 46 E HA -0.170 4.182 4.350 0.002 0.000 0.193 46 E C 2.048 178.664 176.600 0.027 0.000 0.988 46 E CA 1.119 57.498 56.400 -0.035 0.000 0.804 46 E CB -0.561 28.940 29.700 -0.332 0.000 0.745 46 E HN 0.349 nan 8.360 nan 0.000 0.458 47 c N 0.442 119.028 118.600 -0.024 0.000 2.413 47 c HA -0.177 4.395 4.570 0.002 0.000 0.276 47 c C 2.651 176.773 174.090 0.053 0.000 1.236 47 c CA 1.475 57.810 56.329 0.011 0.000 1.735 47 c CB -0.702 41.787 42.510 -0.035 0.000 2.031 47 c HN 0.418 nan 8.230 nan 0.000 0.474 48 Q N 0.583 120.408 119.800 0.043 0.000 2.297 48 Q HA -0.126 4.215 4.340 0.002 0.000 0.204 48 Q C 2.041 178.074 176.000 0.056 0.000 0.962 48 Q CA 1.885 57.715 55.803 0.045 0.000 0.879 48 Q CB -0.339 28.421 28.738 0.037 0.000 0.947 48 Q HN 0.868 nan 8.270 nan 0.000 0.462 49 E N -1.182 119.075 120.200 0.095 0.000 2.072 49 E HA -0.156 4.196 4.350 0.002 0.000 0.191 49 E C 1.585 178.290 176.600 0.174 0.000 0.985 49 E CA 1.472 57.952 56.400 0.134 0.000 0.801 49 E CB -0.011 29.818 29.700 0.215 0.000 0.750 49 E HN 0.252 nan 8.360 nan 0.000 0.452 50 V N 0.721 120.754 119.914 0.200 0.000 2.307 50 V HA -0.230 3.892 4.120 0.002 0.000 0.245 50 V C 2.493 178.662 176.094 0.125 0.000 1.045 50 V CA 1.486 63.927 62.300 0.236 0.000 1.024 50 V CB -0.305 31.598 31.823 0.134 0.000 0.651 50 V HN 0.238 nan 8.190 nan 0.000 0.449 51 V N 0.091 119.992 119.914 -0.022 0.000 2.332 51 V HA -0.309 3.812 4.120 0.002 0.000 0.248 51 V C 2.315 178.287 176.094 -0.205 0.000 1.055 51 V CA 2.312 64.460 62.300 -0.252 0.000 1.038 51 V CB -0.706 30.983 31.823 -0.224 0.000 0.651 51 V HN 0.595 nan 8.190 nan 0.000 0.450 52 D N -0.225 120.130 120.400 -0.074 0.000 2.144 52 D HA -0.119 4.522 4.640 0.002 0.000 0.199 52 D C 2.125 178.365 176.300 -0.100 0.000 0.984 52 D CA 2.041 56.001 54.000 -0.067 0.000 0.834 52 D CB 0.144 40.930 40.800 -0.023 0.000 0.955 52 D HN 0.522 nan 8.370 nan 0.000 0.465 53 T N -1.464 113.019 114.554 -0.117 0.000 3.034 53 T HA 0.023 4.374 4.350 0.002 0.000 0.248 53 T C 1.363 175.802 174.700 -0.435 0.000 1.040 53 T CA 0.208 62.120 62.100 -0.313 0.000 1.107 53 T CB 0.016 68.614 68.868 -0.450 0.000 0.932 53 T HN 0.144 nan 8.240 nan 0.000 0.474 54 Y N 0.934 121.175 120.300 -0.098 0.000 2.442 54 Y HA 0.433 4.985 4.550 0.003 0.000 0.250 54 Y C 2.435 178.244 175.900 -0.151 0.000 1.113 54 Y CA -0.522 57.524 58.100 -0.089 0.000 1.273 54 Y CB -0.218 38.210 38.460 -0.052 0.000 1.138 54 Y HN 0.230 nan 8.280 nan 0.000 0.522 55 G N 0.550 109.227 108.800 -0.206 0.000 2.480 55 G HA2 -0.313 3.648 3.960 0.002 0.000 0.216 55 G HA3 -0.313 3.648 3.960 0.002 0.000 0.216 55 G C 1.890 176.695 174.900 -0.158 0.000 1.200 55 G CA 1.535 46.237 45.100 -0.663 0.000 0.782 55 G HN 0.428 nan 8.290 nan 0.000 0.554 56 S N 0.187 115.881 115.700 -0.010 0.000 2.423 56 S HA -0.022 4.450 4.470 0.002 0.000 0.231 56 S C 2.398 177.066 174.600 0.114 0.000 1.014 56 S CA 1.645 59.946 58.200 0.168 0.000 0.965 56 S CB -0.237 63.029 63.200 0.110 0.000 0.785 56 S HN 0.220 nan 8.310 nan 0.000 0.495 57 S N 2.021 117.758 115.700 0.062 0.000 2.383 57 S HA 0.136 4.607 4.470 0.002 0.000 0.227 57 S C 1.742 176.405 174.600 0.105 0.000 1.026 57 S CA 1.114 59.357 58.200 0.072 0.000 0.981 57 S CB -0.518 62.714 63.200 0.054 0.000 0.818 57 S HN 0.502 nan 8.310 nan 0.000 0.472 58 I N 1.231 121.880 120.570 0.132 0.000 2.091 58 I HA -0.238 3.933 4.170 0.002 0.000 0.239 58 I C 2.381 178.585 176.117 0.144 0.000 1.061 58 I CA 1.092 62.476 61.300 0.139 0.000 1.317 58 I CB -0.429 37.665 38.000 0.158 0.000 1.031 58 I HN 0.253 nan 8.210 nan 0.000 0.401 59 L N 0.506 121.855 121.223 0.209 0.000 1.990 59 L HA -0.248 4.094 4.340 0.002 0.000 0.213 59 L C 2.623 179.549 176.870 0.093 0.000 1.072 59 L CA 2.084 57.021 54.840 0.162 0.000 0.755 59 L CB -0.711 41.472 42.059 0.206 0.000 0.889 59 L HN 0.123 nan 8.230 nan 0.000 0.432 60 S N -0.311 115.443 115.700 0.090 0.000 2.370 60 S HA -0.160 4.311 4.470 0.002 0.000 0.226 60 S C 1.968 176.596 174.600 0.046 0.000 1.033 60 S CA 1.834 60.069 58.200 0.058 0.000 1.011 60 S CB -0.534 62.697 63.200 0.052 0.000 0.852 60 S HN 0.501 nan 8.310 nan 0.000 0.457 61 I N 1.371 121.972 120.570 0.052 0.000 2.179 61 I HA -0.186 3.985 4.170 0.002 0.000 0.242 61 I C 2.099 178.235 176.117 0.032 0.000 1.088 61 I CA 1.075 62.399 61.300 0.040 0.000 1.357 61 I CB -0.434 37.591 38.000 0.042 0.000 1.051 61 I HN 0.222 nan 8.210 nan 0.000 0.409 62 L N 0.183 121.430 121.223 0.038 0.000 2.042 62 L HA -0.239 4.103 4.340 0.002 0.000 0.210 62 L C 2.452 179.333 176.870 0.018 0.000 1.076 62 L CA 1.391 56.247 54.840 0.026 0.000 0.749 62 L CB -0.478 41.600 42.059 0.031 0.000 0.893 62 L HN 0.305 nan 8.230 nan 0.000 0.432 63 L N -0.758 120.479 121.223 0.023 0.000 2.291 63 L HA -0.096 4.245 4.340 0.002 0.000 0.214 63 L C 2.076 178.953 176.870 0.012 0.000 1.120 63 L CA 0.422 55.270 54.840 0.014 0.000 0.799 63 L CB -0.349 41.720 42.059 0.016 0.000 0.925 63 L HN 0.247 nan 8.230 nan 0.000 0.446 64 E N 0.391 120.601 120.200 0.016 0.000 2.511 64 E HA -0.120 4.231 4.350 0.002 0.000 0.196 64 E C 0.165 176.770 176.600 0.009 0.000 1.066 64 E CA 0.200 56.608 56.400 0.012 0.000 0.871 64 E CB 0.103 29.811 29.700 0.014 0.000 0.863 64 E HN 0.284 nan 8.360 nan 0.000 0.520 65 E N -1.302 118.903 120.200 0.007 0.000 3.303 65 E HA -0.140 4.212 4.350 0.002 0.000 0.302 65 E C -0.721 175.881 176.600 0.004 0.000 0.902 65 E CA 0.397 56.799 56.400 0.004 0.000 1.042 65 E CB -1.600 28.102 29.700 0.003 0.000 1.528 65 E HN -0.005 nan 8.360 nan 0.000 0.424 66 V N 1.049 120.967 119.914 0.006 0.000 2.614 66 V HA 0.151 4.273 4.120 0.002 0.000 0.291 66 V C 1.011 177.106 176.094 0.003 0.000 1.049 66 V CA 0.374 62.677 62.300 0.005 0.000 1.038 66 V CB 1.698 33.525 31.823 0.007 0.000 0.980 66 V HN 0.313 nan 8.190 nan 0.000 0.481 67 S N 6.831 122.531 115.700 -0.001 0.000 2.575 67 S HA 0.068 4.539 4.470 0.002 0.000 0.295 67 S C -0.912 173.686 174.600 -0.003 0.000 1.267 67 S CA -0.803 57.396 58.200 -0.003 0.000 1.074 67 S CB 0.618 63.815 63.200 -0.005 0.000 0.829 67 S HN 0.665 nan 8.310 nan 0.000 0.497 68 P HA -0.196 nan 4.420 nan 0.000 0.217 68 P C 1.166 178.463 177.300 -0.005 0.000 1.158 68 P CA 1.531 64.629 63.100 -0.003 0.000 0.887 68 P CB -0.026 31.669 31.700 -0.008 0.000 0.792 69 E N -0.858 119.338 120.200 -0.007 0.000 2.236 69 E HA -0.200 4.151 4.350 0.002 0.000 0.205 69 E C 1.665 178.258 176.600 -0.013 0.000 1.028 69 E CA 1.058 57.453 56.400 -0.009 0.000 0.827 69 E CB -0.481 29.214 29.700 -0.008 0.000 0.735 69 E HN 0.330 nan 8.360 nan 0.000 0.470 70 L N -0.474 120.741 121.223 -0.014 0.000 2.616 70 L HA 0.038 4.379 4.340 0.002 0.000 0.229 70 L C 1.996 178.850 176.870 -0.028 0.000 1.110 70 L CA -0.208 54.618 54.840 -0.022 0.000 0.884 70 L CB 0.345 42.393 42.059 -0.019 0.000 1.115 70 L HN -0.029 nan 8.230 nan 0.000 0.481 71 V N -0.394 119.511 119.914 -0.015 0.000 2.261 71 V HA -0.305 3.817 4.120 0.002 0.000 0.246 71 V C 2.505 178.584 176.094 -0.024 0.000 1.047 71 V CA 1.998 64.294 62.300 -0.007 0.000 1.015 71 V CB -0.392 31.439 31.823 0.013 0.000 0.642 71 V HN 0.551 nan 8.190 nan 0.000 0.446 72 c N 0.484 119.064 118.600 -0.033 0.000 2.440 72 c HA -0.101 4.470 4.570 0.002 0.000 0.278 72 c C 3.258 177.297 174.090 -0.086 0.000 1.295 72 c CA 1.439 57.734 56.329 -0.056 0.000 1.738 72 c CB -0.982 41.504 42.510 -0.041 0.000 1.987 72 c HN 0.770 nan 8.230 nan 0.000 0.492 73 S N -0.126 115.521 115.700 -0.089 0.000 2.414 73 S HA -0.092 4.379 4.470 0.002 0.000 0.227 73 S C 1.812 176.255 174.600 -0.261 0.000 1.022 73 S CA 1.083 59.200 58.200 -0.139 0.000 0.958 73 S CB -0.618 62.526 63.200 -0.093 0.000 0.797 73 S HN 0.597 nan 8.310 nan 0.000 0.493 74 M N 0.795 120.288 119.600 -0.178 0.000 2.149 74 M HA 0.103 4.585 4.480 0.002 0.000 0.261 74 M C 1.360 177.547 176.300 -0.189 0.000 1.064 74 M CA 1.515 56.709 55.300 -0.176 0.000 1.102 74 M CB -0.211 32.351 32.600 -0.064 0.000 1.369 74 M 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78 c CA -0.706 55.618 56.329 -0.009 0.000 1.811 78 c CB 1.603 44.102 42.510 -0.017 0.000 2.313 78 c HN 0.520 nan 8.230 nan 0.000 0.499 79 S N 0.000 115.704 115.700 0.007 0.000 2.498 79 S HA 0.000 4.471 4.470 0.002 0.000 0.327 79 S CA 0.000 58.204 58.200 0.007 0.000 1.107 79 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 79 S HN 0.000 nan 8.310 nan 0.000 0.517