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_D DATA FIRST_RESID 3 DATA SEQUENCE SFLLSKVSFV IKKIRLEKGM TQEDLAYKSN LDRTYISGIE RNSRNLTIKS DATA SEQUENCE LELIMKGLEV SDVVFFEMLI KEILKHD 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 3 S HA 0.000 nan 4.470 nan 0.000 0.000 3 S C 0.000 174.667 174.600 0.111 0.000 0.000 3 S CA 0.000 58.255 58.200 0.091 0.000 0.000 3 S CB 0.000 63.240 63.200 0.067 0.000 0.000 4 F N 5.236 125.195 119.950 0.014 0.000 2.069 4 F HA -0.022 4.505 4.527 0.000 0.000 0.298 4 F C 1.648 177.459 175.800 0.018 0.000 1.113 4 F CA 2.250 60.256 58.000 0.009 0.000 1.214 4 F CB -0.140 38.862 39.000 0.003 0.000 0.978 4 F HN 0.655 nan 8.300 nan 0.000 0.474 5 L N 0.412 121.691 121.223 0.095 0.000 2.046 5 L HA -0.188 4.152 4.340 0.000 0.000 0.208 5 L C 2.262 179.098 176.870 -0.056 0.000 1.077 5 L CA 1.605 56.441 54.840 -0.007 0.000 0.747 5 L CB -1.071 41.071 42.059 0.138 0.000 0.896 5 L HN 0.365 nan 8.230 nan 0.000 0.432 6 L N -0.775 120.445 121.223 -0.004 0.000 2.043 6 L HA -0.278 4.062 4.340 0.000 0.000 0.212 6 L C 2.681 179.531 176.870 -0.033 0.000 1.075 6 L CA 2.106 56.947 54.840 0.002 0.000 0.752 6 L CB -0.462 41.607 42.059 0.017 0.000 0.891 6 L HN 0.672 nan 8.230 nan 0.000 0.432 7 S N -1.061 114.585 115.700 -0.089 0.000 2.402 7 S HA -0.149 4.321 4.470 0.000 0.000 0.229 7 S C 1.940 176.471 174.600 -0.114 0.000 1.021 7 S CA 0.495 58.639 58.200 -0.093 0.000 0.974 7 S CB -0.120 63.012 63.200 -0.114 0.000 0.800 7 S HN 0.319 nan 8.310 nan 0.000 0.484 8 K N 1.318 121.567 120.400 -0.252 0.000 2.057 8 K HA 0.119 4.439 4.320 0.000 0.000 0.206 8 K C 2.276 178.866 176.600 -0.018 0.000 1.050 8 K CA 1.151 57.314 56.287 -0.206 0.000 0.935 8 K CB -1.291 31.005 32.500 -0.340 0.000 0.715 8 K HN 0.376 nan 8.250 nan 0.000 0.439 9 V N 2.133 122.055 119.914 0.014 0.000 2.287 9 V HA -0.252 3.868 4.120 0.000 0.000 0.248 9 V C 2.605 178.778 176.094 0.133 0.000 1.053 9 V CA 2.323 64.695 62.300 0.120 0.000 1.027 9 V CB -0.744 31.175 31.823 0.160 0.000 0.646 9 V HN 0.451 nan 8.190 nan 0.000 0.447 10 S N -0.529 115.220 115.700 0.081 0.000 2.406 10 S HA -0.173 4.297 4.470 0.000 0.000 0.228 10 S C 1.960 176.597 174.600 0.061 0.000 1.020 10 S CA 1.216 59.449 58.200 0.055 0.000 0.965 10 S CB -0.731 62.476 63.200 0.012 0.000 0.798 10 S HN 0.512 nan 8.310 nan 0.000 0.488 11 F N 2.475 122.390 119.950 -0.058 0.000 2.126 11 F HA -0.067 4.460 4.527 0.000 0.000 0.299 11 F C 2.179 177.938 175.800 -0.070 0.000 1.096 11 F CA 1.622 59.581 58.000 -0.068 0.000 1.255 11 F CB -0.355 38.589 39.000 -0.093 0.000 0.997 11 F HN 0.093 nan 8.300 nan 0.000 0.479 12 V N 0.411 120.373 119.914 0.081 0.000 2.548 12 V HA -0.258 3.862 4.120 0.000 0.000 0.249 12 V C 2.314 178.372 176.094 -0.060 0.000 1.055 12 V CA 1.692 63.948 62.300 -0.075 0.000 1.065 12 V CB -0.471 31.175 31.823 -0.294 0.000 0.681 12 V HN 0.349 nan 8.190 nan 0.000 0.462 13 I N -0.060 120.548 120.570 0.065 0.000 2.127 13 I HA -0.305 3.865 4.170 0.000 0.000 0.241 13 I C 2.595 178.693 176.117 -0.031 0.000 1.075 13 I CA 1.940 63.297 61.300 0.096 0.000 1.334 13 I CB -0.430 37.619 38.000 0.082 0.000 1.040 13 I HN 0.237 nan 8.210 nan 0.000 0.405 14 K N 1.229 121.564 120.400 -0.109 0.000 2.044 14 K HA -0.290 4.030 4.320 0.000 0.000 0.210 14 K C 2.249 178.722 176.600 -0.211 0.000 1.049 14 K CA 1.891 58.076 56.287 -0.169 0.000 0.927 14 K CB -0.107 32.253 32.500 -0.234 0.000 0.713 14 K HN 0.124 nan 8.250 nan 0.000 0.443 15 K N 0.657 120.868 120.400 -0.315 0.000 2.032 15 K HA -0.159 4.161 4.320 0.000 0.000 0.209 15 K C 2.066 178.583 176.600 -0.138 0.000 1.048 15 K CA 1.828 57.948 56.287 -0.278 0.000 0.927 15 K CB -0.143 32.162 32.500 -0.326 0.000 0.712 15 K HN 0.161 nan 8.250 nan 0.000 0.441 16 I N 0.506 121.021 120.570 -0.090 0.000 2.252 16 I HA -0.255 3.915 4.170 0.000 0.000 0.245 16 I C 2.730 178.828 176.117 -0.030 0.000 1.102 16 I CA 1.008 62.286 61.300 -0.037 0.000 1.385 16 I CB -0.308 37.702 38.000 0.017 0.000 1.064 16 I HN 0.240 nan 8.210 nan 0.000 0.414 17 R N 1.466 121.944 120.500 -0.036 0.000 2.094 17 R HA -0.202 4.138 4.340 0.000 0.000 0.239 17 R C 2.329 178.606 176.300 -0.038 0.000 1.137 17 R CA 1.754 57.836 56.100 -0.030 0.000 0.943 17 R CB -0.308 29.971 30.300 -0.035 0.000 0.850 17 R HN 0.315 nan 8.270 nan 0.000 0.433 18 L N 0.223 121.409 121.223 -0.061 0.000 2.046 18 L HA -0.143 4.197 4.340 0.000 0.000 0.208 18 L C 2.436 179.280 176.870 -0.043 0.000 1.077 18 L CA 1.500 56.306 54.840 -0.056 0.000 0.747 18 L CB -0.463 41.549 42.059 -0.078 0.000 0.896 18 L HN 0.335 nan 8.230 nan 0.000 0.432 19 E N 0.058 120.231 120.200 -0.045 0.000 2.110 19 E HA -0.191 4.159 4.350 0.000 0.000 0.193 19 E C 1.778 178.366 176.600 -0.019 0.000 0.988 19 E CA 0.865 57.246 56.400 -0.031 0.000 0.804 19 E CB 0.166 29.847 29.700 -0.031 0.000 0.745 19 E HN 0.230 nan 8.360 nan 0.000 0.458 20 K N -0.512 119.878 120.400 -0.016 0.000 2.525 20 K HA 0.016 4.336 4.320 0.000 0.000 0.192 20 K C 1.028 177.624 176.600 -0.007 0.000 1.029 20 K CA 0.768 57.051 56.287 -0.007 0.000 1.029 20 K CB 0.262 32.762 32.500 -0.001 0.000 0.814 20 K HN 0.288 nan 8.250 nan 0.000 0.503 21 G N 1.861 110.654 108.800 -0.013 0.000 2.198 21 G HA2 -0.300 3.661 3.960 0.000 0.000 0.260 21 G HA3 -0.300 3.661 3.960 0.000 0.000 0.260 21 G C 0.029 174.924 174.900 -0.009 0.000 1.025 21 G CA 0.504 45.597 45.100 -0.012 0.000 0.769 21 G HN 0.270 nan 8.290 nan 0.000 0.507 22 M N 1.002 120.598 119.600 -0.007 0.000 2.423 22 M HA 0.518 4.998 4.480 0.000 0.000 0.335 22 M C 1.069 177.366 176.300 -0.006 0.000 1.177 22 M CA -0.231 55.069 55.300 -0.000 0.000 1.038 22 M CB 1.595 34.201 32.600 0.010 0.000 1.641 22 M HN 0.347 nan 8.290 nan 0.000 0.455 23 T N -1.601 112.952 114.554 -0.002 0.000 2.824 23 T HA 0.234 4.584 4.350 0.000 0.000 0.277 23 T C 0.794 175.497 174.700 0.004 0.000 0.975 23 T CA -0.651 61.447 62.100 -0.004 0.000 0.966 23 T CB 0.928 69.793 68.868 -0.005 0.000 1.054 23 T HN 0.731 nan 8.240 nan 0.000 0.533 24 Q N 0.160 119.961 119.800 0.001 0.000 2.096 24 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 24 Q C 2.217 178.235 176.000 0.029 0.000 0.982 24 Q CA 2.007 57.816 55.803 0.009 0.000 0.850 24 Q CB -0.271 28.468 28.738 0.001 0.000 0.901 24 Q HN 0.766 nan 8.270 nan 0.000 0.422 25 E N 1.004 121.221 120.200 0.028 0.000 2.085 25 E HA -0.192 4.158 4.350 0.000 0.000 0.194 25 E C 1.653 178.298 176.600 0.075 0.000 0.994 25 E CA 1.403 57.829 56.400 0.044 0.000 0.801 25 E CB -0.173 29.539 29.700 0.020 0.000 0.743 25 E HN 0.307 nan 8.360 nan 0.000 0.453 26 D N 0.118 120.552 120.400 0.057 0.000 2.116 26 D HA -0.164 4.476 4.640 0.000 0.000 0.193 26 D C 1.932 178.307 176.300 0.125 0.000 0.998 26 D CA 0.817 54.871 54.000 0.091 0.000 0.836 26 D CB -0.322 40.508 40.800 0.049 0.000 0.951 26 D HN 0.084 nan 8.370 nan 0.000 0.449 27 L N 0.938 122.204 121.223 0.073 0.000 2.056 27 L HA -0.038 4.302 4.340 0.000 0.000 0.207 27 L C 2.188 179.095 176.870 0.062 0.000 1.078 27 L CA 1.616 56.489 54.840 0.054 0.000 0.749 27 L CB -0.923 41.152 42.059 0.027 0.000 0.901 27 L HN -0.027 nan 8.230 nan 0.000 0.433 28 A N -1.121 121.746 122.820 0.078 0.000 1.892 28 A HA -0.340 3.980 4.320 0.000 0.000 0.218 28 A C 2.360 179.995 177.584 0.086 0.000 1.188 28 A CA 2.123 54.209 52.037 0.083 0.000 0.631 28 A CB -1.351 17.702 19.000 0.089 0.000 0.822 28 A HN 0.652 nan 8.150 nan 0.000 0.447 29 Y N 0.310 120.614 120.300 0.007 0.000 2.181 29 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 29 Y C 2.120 178.020 175.900 -0.001 0.000 1.146 29 Y CA 2.225 60.326 58.100 0.002 0.000 1.164 29 Y CB 0.008 38.468 38.460 -0.000 0.000 0.982 29 Y HN 0.096 nan 8.280 nan 0.000 0.515 30 K N -0.104 120.243 120.400 -0.088 0.000 2.217 30 K HA -0.013 4.307 4.320 0.000 0.000 0.202 30 K C 2.043 178.549 176.600 -0.158 0.000 1.051 30 K CA 1.172 57.355 56.287 -0.173 0.000 0.952 30 K CB -0.200 32.296 32.500 -0.007 0.000 0.736 30 K HN 0.266 nan 8.250 nan 0.000 0.453 31 S N 0.673 116.317 115.700 -0.094 0.000 2.503 31 S HA 0.040 4.510 4.470 0.000 0.000 0.217 31 S C 0.196 174.749 174.600 -0.079 0.000 0.999 31 S CA -0.148 58.013 58.200 -0.066 0.000 0.914 31 S CB 0.041 63.232 63.200 -0.014 0.000 0.782 31 S HN 0.283 nan 8.310 nan 0.000 0.520 32 N N 0.690 119.325 118.700 -0.108 0.000 2.776 32 N HA -0.128 4.612 4.740 0.000 0.000 0.250 32 N C -0.705 174.774 175.510 -0.050 0.000 1.112 32 N CA 0.531 53.527 53.050 -0.089 0.000 0.733 32 N CB -1.509 36.922 38.487 -0.092 0.000 1.097 32 N HN 0.379 nan 8.380 nan 0.000 0.558 33 L N -0.239 120.975 121.223 -0.015 0.000 2.331 33 L HA 0.424 4.764 4.340 0.000 0.000 0.268 33 L C 0.823 177.719 176.870 0.043 0.000 1.015 33 L CA -0.764 54.082 54.840 0.011 0.000 0.807 33 L CB 1.096 43.210 42.059 0.092 0.000 1.293 33 L HN -0.090 nan 8.230 nan 0.000 0.451 34 D N 0.042 120.476 120.400 0.056 0.000 2.302 34 D HA 0.110 4.750 4.640 0.000 0.000 0.248 34 D C 0.875 177.243 176.300 0.113 0.000 1.094 34 D CA -0.176 53.869 54.000 0.074 0.000 0.897 34 D CB 1.424 42.261 40.800 0.062 0.000 1.200 34 D HN 0.415 nan 8.370 nan 0.000 0.429 35 R N 0.631 121.180 120.500 0.081 0.000 2.096 35 R HA -0.179 4.161 4.340 0.000 0.000 0.240 35 R C 2.121 178.464 176.300 0.071 0.000 1.139 35 R CA 2.052 58.194 56.100 0.069 0.000 0.952 35 R CB -1.001 29.329 30.300 0.049 0.000 0.854 35 R HN 0.527 nan 8.270 nan 0.000 0.436 36 T N -1.453 113.149 114.554 0.079 0.000 2.833 36 T HA -0.229 4.121 4.350 0.000 0.000 0.269 36 T C 1.804 176.564 174.700 0.100 0.000 1.054 36 T CA 1.165 63.309 62.100 0.074 0.000 1.135 36 T CB -0.460 68.450 68.868 0.071 0.000 0.869 36 T HN 0.331 nan 8.240 nan 0.000 0.466 37 Y N 1.666 121.968 120.300 0.004 0.000 2.263 37 Y HA 0.095 4.645 4.550 0.000 0.000 0.292 37 Y C 2.109 178.010 175.900 0.002 0.000 1.130 37 Y CA 0.476 58.578 58.100 0.002 0.000 1.179 37 Y CB -0.279 38.181 38.460 -0.001 0.000 0.998 37 Y HN 0.095 nan 8.280 nan 0.000 0.532 38 I N -0.927 119.657 120.570 0.023 0.000 2.202 38 I HA -0.270 3.900 4.170 0.000 0.000 0.242 38 I C 2.666 178.733 176.117 -0.083 0.000 1.091 38 I CA 1.684 62.950 61.300 -0.056 0.000 1.368 38 I CB -1.618 36.393 38.000 0.018 0.000 1.058 38 I HN 0.235 nan 8.210 nan 0.000 0.410 39 S N 0.932 116.610 115.700 -0.037 0.000 2.365 39 S HA -0.176 4.294 4.470 0.000 0.000 0.225 39 S C 2.151 176.716 174.600 -0.059 0.000 1.039 39 S CA 1.892 60.072 58.200 -0.034 0.000 1.033 39 S CB -0.650 62.546 63.200 -0.007 0.000 0.887 39 S HN 0.554 nan 8.310 nan 0.000 0.447 40 G N 0.967 109.720 108.800 -0.079 0.000 2.418 40 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 40 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 40 G C 1.425 176.239 174.900 -0.143 0.000 1.158 40 G CA 0.852 45.896 45.100 -0.093 0.000 0.771 40 G HN 0.568 nan 8.290 nan 0.000 0.545 41 I N 0.527 120.951 120.570 -0.243 0.000 2.226 41 I HA -0.146 4.024 4.170 0.000 0.000 0.245 41 I C 2.680 178.727 176.117 -0.116 0.000 1.100 41 I CA 1.203 62.365 61.300 -0.229 0.000 1.374 41 I CB -0.141 37.664 38.000 -0.325 0.000 1.057 41 I HN 0.237 nan 8.210 nan 0.000 0.413 42 E N 0.212 120.357 120.200 -0.093 0.000 2.347 42 E HA -0.130 4.220 4.350 0.000 0.000 0.196 42 E C 1.894 178.472 176.600 -0.035 0.000 1.008 42 E CA 0.463 56.830 56.400 -0.056 0.000 0.852 42 E CB 0.032 29.699 29.700 -0.056 0.000 0.783 42 E HN 0.418 nan 8.360 nan 0.000 0.505 43 R N 0.491 120.966 120.500 -0.041 0.000 2.317 43 R HA 0.077 4.417 4.340 0.000 0.000 0.208 43 R C 0.122 176.410 176.300 -0.019 0.000 0.914 43 R CA -0.026 56.060 56.100 -0.024 0.000 1.060 43 R CB 0.227 30.514 30.300 -0.022 0.000 1.015 43 R HN 0.098 nan 8.270 nan 0.000 0.498 44 N N 0.283 118.965 118.700 -0.030 0.000 2.741 44 N HA -0.143 4.597 4.740 0.000 0.000 0.251 44 N C -0.030 175.470 175.510 -0.017 0.000 1.112 44 N CA 1.537 54.575 53.050 -0.021 0.000 0.750 44 N CB -1.254 37.231 38.487 -0.005 0.000 1.119 44 N HN 0.320 nan 8.380 nan 0.000 0.561 45 S N -1.483 114.201 115.700 -0.026 0.000 2.601 45 S HA 0.320 4.790 4.470 0.000 0.000 0.244 45 S C 0.246 174.840 174.600 -0.011 0.000 1.001 45 S CA -0.506 57.688 58.200 -0.011 0.000 0.984 45 S CB 1.014 64.212 63.200 -0.004 0.000 0.842 45 S HN 0.111 nan 8.310 nan 0.000 0.474 46 R N 1.454 121.932 120.500 -0.035 0.000 2.621 46 R HA 0.491 4.831 4.340 0.000 0.000 0.284 46 R C -1.216 175.075 176.300 -0.014 0.000 0.998 46 R CA -0.601 55.486 56.100 -0.021 0.000 0.895 46 R CB 0.790 31.019 30.300 -0.118 0.000 1.195 46 R HN 0.142 nan 8.270 nan 0.000 0.450 47 N N 1.292 120.017 118.700 0.042 0.000 2.515 47 N HA 0.362 5.102 4.740 0.000 0.000 0.279 47 N C -0.985 174.581 175.510 0.094 0.000 1.164 47 N CA -0.444 52.637 53.050 0.052 0.000 0.982 47 N CB 0.966 39.489 38.487 0.059 0.000 1.170 47 N HN 0.419 nan 8.380 nan 0.000 0.474 48 L N 1.131 122.403 121.223 0.082 0.000 2.381 48 L HA 0.504 4.844 4.340 0.000 0.000 0.274 48 L C 0.085 177.017 176.870 0.103 0.000 0.988 48 L CA -0.485 54.424 54.840 0.116 0.000 0.824 48 L CB 1.422 43.507 42.059 0.044 0.000 1.263 48 L HN 0.665 nan 8.230 nan 0.000 0.410 49 T N 1.546 116.169 114.554 0.115 0.000 2.874 49 T HA 0.321 4.671 4.350 0.000 0.000 0.281 49 T C 1.462 176.198 174.700 0.061 0.000 0.994 49 T CA -0.736 61.408 62.100 0.073 0.000 1.015 49 T CB 0.736 69.636 68.868 0.054 0.000 1.028 49 T HN 0.478 nan 8.240 nan 0.000 0.523 50 I N 0.765 121.366 120.570 0.052 0.000 2.264 50 I HA -0.107 4.063 4.170 0.000 0.000 0.248 50 I C 2.419 178.551 176.117 0.025 0.000 1.111 50 I CA 1.531 62.860 61.300 0.048 0.000 1.382 50 I CB -1.212 36.820 38.000 0.053 0.000 1.060 50 I HN 0.785 nan 8.210 nan 0.000 0.418 51 K N 0.325 120.737 120.400 0.019 0.000 2.097 51 K HA -0.084 4.236 4.320 0.000 0.000 0.205 51 K C 2.314 178.914 176.600 -0.002 0.000 1.050 51 K CA 1.359 57.647 56.287 0.003 0.000 0.938 51 K CB -0.062 32.436 32.500 -0.003 0.000 0.718 51 K HN 0.170 nan 8.250 nan 0.000 0.442 52 S N 1.557 117.270 115.700 0.023 0.000 2.368 52 S HA -0.061 4.409 4.470 0.000 0.000 0.224 52 S C 1.802 176.414 174.600 0.021 0.000 1.029 52 S CA 0.661 58.892 58.200 0.051 0.000 0.988 52 S CB -0.142 63.152 63.200 0.156 0.000 0.838 52 S HN 0.253 nan 8.310 nan 0.000 0.462 53 L N 1.404 122.622 121.223 -0.008 0.000 2.012 53 L HA -0.187 4.153 4.340 0.000 0.000 0.210 53 L C 2.611 179.382 176.870 -0.166 0.000 1.073 53 L CA 1.775 56.553 54.840 -0.104 0.000 0.748 53 L CB -0.430 41.565 42.059 -0.106 0.000 0.891 53 L HN 0.422 nan 8.230 nan 0.000 0.431 54 E N -0.130 120.008 120.200 -0.103 0.000 2.085 54 E HA -0.254 4.096 4.350 0.000 0.000 0.194 54 E C 2.347 178.892 176.600 -0.091 0.000 0.994 54 E CA 1.156 57.496 56.400 -0.100 0.000 0.801 54 E CB -0.055 29.618 29.700 -0.045 0.000 0.743 54 E HN 0.525 nan 8.360 nan 0.000 0.453 55 L N 0.501 121.686 121.223 -0.063 0.000 2.046 55 L HA -0.203 4.137 4.340 0.000 0.000 0.208 55 L C 2.498 179.330 176.870 -0.063 0.000 1.077 55 L CA 0.944 55.752 54.840 -0.054 0.000 0.747 55 L CB -0.355 41.683 42.059 -0.035 0.000 0.896 55 L HN 0.258 nan 8.230 nan 0.000 0.432 56 I N -0.676 119.851 120.570 -0.072 0.000 2.252 56 I HA -0.316 3.854 4.170 0.000 0.000 0.245 56 I C 2.582 178.625 176.117 -0.123 0.000 1.102 56 I CA 1.427 62.679 61.300 -0.081 0.000 1.385 56 I CB -0.182 37.772 38.000 -0.078 0.000 1.064 56 I HN 0.267 nan 8.210 nan 0.000 0.414 57 M N 0.087 119.562 119.600 -0.208 0.000 2.159 57 M HA -0.221 4.259 4.480 0.000 0.000 0.263 57 M C 2.373 178.608 176.300 -0.107 0.000 1.063 57 M CA 1.591 56.763 55.300 -0.214 0.000 1.110 57 M CB -0.372 32.029 32.600 -0.332 0.000 1.374 57 M HN 0.118 nan 8.290 nan 0.000 0.411 58 K N 0.430 120.776 120.400 -0.090 0.000 2.057 58 K HA -0.105 4.215 4.320 0.000 0.000 0.206 58 K C 1.974 178.545 176.600 -0.049 0.000 1.050 58 K CA 1.579 57.830 56.287 -0.060 0.000 0.935 58 K CB -0.333 32.132 32.500 -0.058 0.000 0.715 58 K HN 0.397 nan 8.250 nan 0.000 0.439 59 G N 1.417 110.186 108.800 -0.052 0.000 2.422 59 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 59 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 59 G C 1.496 176.386 174.900 -0.017 0.000 1.146 59 G CA 0.531 45.609 45.100 -0.036 0.000 0.769 59 G HN 0.248 nan 8.290 nan 0.000 0.547 60 L N -0.344 120.866 121.223 -0.022 0.000 2.478 60 L HA 0.150 4.490 4.340 0.000 0.000 0.223 60 L C 0.853 177.722 176.870 -0.002 0.000 1.140 60 L CA 0.259 55.096 54.840 -0.006 0.000 0.842 60 L CB -0.268 41.793 42.059 0.003 0.000 0.953 60 L HN 0.281 nan 8.230 nan 0.000 0.452 61 E N -0.133 120.060 120.200 -0.012 0.000 2.320 61 E HA -0.205 4.145 4.350 0.000 0.000 0.234 61 E C -0.474 176.127 176.600 0.002 0.000 1.183 61 E CA 0.133 56.529 56.400 -0.007 0.000 0.713 61 E CB -1.209 28.491 29.700 0.000 0.000 1.226 61 E HN 0.174 nan 8.360 nan 0.000 0.382 62 V N 1.062 120.976 119.914 0.000 0.000 2.680 62 V HA 0.496 4.616 4.120 0.000 0.000 0.309 62 V C 0.200 176.301 176.094 0.011 0.000 1.052 62 V CA 0.129 62.441 62.300 0.020 0.000 0.908 62 V CB 2.154 34.012 31.823 0.059 0.000 1.001 62 V HN 0.379 nan 8.190 nan 0.000 0.431 63 S N 3.779 119.496 115.700 0.030 0.000 2.592 63 S HA 0.183 4.653 4.470 0.000 0.000 0.271 63 S C 0.780 175.410 174.600 0.051 0.000 1.326 63 S CA -0.137 58.084 58.200 0.035 0.000 1.024 63 S CB 1.014 64.242 63.200 0.047 0.000 0.921 63 S HN 0.777 nan 8.310 nan 0.000 0.527 64 D N 1.568 122.005 120.400 0.062 0.000 2.127 64 D HA -0.143 4.497 4.640 0.000 0.000 0.190 64 D C 2.117 178.566 176.300 0.248 0.000 1.000 64 D CA 1.465 55.542 54.000 0.128 0.000 0.839 64 D CB -0.801 40.132 40.800 0.221 0.000 0.955 64 D HN 0.393 nan 8.370 nan 0.000 0.446 65 V N 1.314 121.360 119.914 0.220 0.000 2.231 65 V HA -0.245 3.875 4.120 0.000 0.000 0.248 65 V C 2.733 178.931 176.094 0.173 0.000 1.054 65 V CA 2.019 64.449 62.300 0.216 0.000 1.015 65 V CB -0.866 31.037 31.823 0.133 0.000 0.638 65 V HN 0.177 nan 8.190 nan 0.000 0.444 66 V N -0.466 119.515 119.914 0.112 0.000 2.332 66 V HA -0.316 3.804 4.120 0.000 0.000 0.248 66 V C 2.183 178.307 176.094 0.051 0.000 1.055 66 V CA 2.681 65.025 62.300 0.072 0.000 1.038 66 V CB -0.762 31.089 31.823 0.047 0.000 0.651 66 V HN 0.492 nan 8.190 nan 0.000 0.450 67 F N 0.858 120.746 119.950 -0.103 0.000 2.069 67 F HA -0.140 4.387 4.527 0.000 0.000 0.298 67 F C 1.935 177.607 175.800 -0.213 0.000 1.113 67 F CA 2.551 60.414 58.000 -0.228 0.000 1.214 67 F CB -0.481 38.257 39.000 -0.437 0.000 0.978 67 F HN 0.263 nan 8.300 nan 0.000 0.474 68 F N 0.645 120.711 119.950 0.194 0.000 2.259 68 F HA -0.069 4.458 4.527 0.000 0.000 0.298 68 F C 2.412 178.207 175.800 -0.008 0.000 1.088 68 F CA 1.366 59.421 58.000 0.091 0.000 1.358 68 F CB -1.061 38.030 39.000 0.152 0.000 1.040 68 F HN 0.041 nan 8.300 nan 0.000 0.505 69 E N 0.014 120.306 120.200 0.152 0.000 2.077 69 E HA -0.223 4.127 4.350 0.000 0.000 0.193 69 E C 2.255 178.856 176.600 0.002 0.000 0.989 69 E CA 1.341 57.786 56.400 0.075 0.000 0.800 69 E CB -0.157 29.580 29.700 0.062 0.000 0.746 69 E HN 0.340 nan 8.360 nan 0.000 0.452 70 M N 0.163 119.714 119.600 -0.080 0.000 2.229 70 M HA -0.144 4.337 4.480 0.000 0.000 0.264 70 M C 2.319 178.532 176.300 -0.144 0.000 1.063 70 M CA 0.907 56.130 55.300 -0.129 0.000 1.114 70 M CB -0.098 32.376 32.600 -0.210 0.000 1.387 70 M HN 0.250 nan 8.290 nan 0.000 0.420 71 L N 0.498 121.602 121.223 -0.199 0.000 2.017 71 L HA -0.244 4.096 4.340 0.000 0.000 0.208 71 L C 2.277 179.138 176.870 -0.015 0.000 1.073 71 L CA 1.664 56.429 54.840 -0.125 0.000 0.745 71 L CB -0.272 41.771 42.059 -0.026 0.000 0.894 71 L HN 0.288 nan 8.230 nan 0.000 0.432 72 I N -0.126 120.463 120.570 0.032 0.000 2.163 72 I HA -0.372 3.798 4.170 0.000 0.000 0.243 72 I C 2.555 178.689 176.117 0.028 0.000 1.085 72 I CA 1.369 62.697 61.300 0.048 0.000 1.347 72 I CB -0.267 37.769 38.000 0.060 0.000 1.044 72 I HN 0.216 nan 8.210 nan 0.000 0.408 73 K N 0.494 120.901 120.400 0.011 0.000 2.074 73 K HA -0.278 4.042 4.320 0.000 0.000 0.209 73 K C 2.087 178.682 176.600 -0.009 0.000 1.048 73 K CA 1.766 58.055 56.287 0.003 0.000 0.926 73 K CB -0.035 32.462 32.500 -0.005 0.000 0.713 73 K HN 0.079 nan 8.250 nan 0.000 0.444 74 E N 0.598 120.781 120.200 -0.028 0.000 2.072 74 E HA -0.081 4.269 4.350 0.000 0.000 0.191 74 E C 1.681 178.240 176.600 -0.069 0.000 0.985 74 E CA 1.133 57.489 56.400 -0.073 0.000 0.801 74 E CB -0.061 29.588 29.700 -0.085 0.000 0.750 74 E HN 0.306 nan 8.360 nan 0.000 0.452 75 I N -0.067 120.496 120.570 -0.011 0.000 2.454 75 I HA -0.225 3.945 4.170 0.000 0.000 0.254 75 I C 1.572 177.759 176.117 0.117 0.000 1.156 75 I CA 0.341 61.689 61.300 0.079 0.000 1.433 75 I CB -0.029 38.048 38.000 0.128 0.000 1.082 75 I HN 0.167 nan 8.210 nan 0.000 0.432 76 L N 0.409 121.678 121.223 0.076 0.000 2.209 76 L HA 0.038 4.378 4.340 0.000 0.000 0.207 76 L C 1.031 177.972 176.870 0.119 0.000 1.094 76 L CA 0.996 55.898 54.840 0.103 0.000 0.790 76 L CB -0.739 41.369 42.059 0.081 0.000 0.932 76 L HN 0.049 nan 8.230 nan 0.000 0.447 77 K N 0.863 121.285 120.400 0.037 0.000 2.543 77 K HA -0.050 4.270 4.320 0.000 0.000 0.279 77 K C -0.411 176.226 176.600 0.061 0.000 1.001 77 K CA 0.607 56.885 56.287 -0.015 0.000 1.088 77 K CB -0.143 32.322 32.500 -0.059 0.000 0.863 77 K HN 0.396 nan 8.250 nan 0.000 0.488 78 H N 0.857 119.923 119.070 -0.006 0.000 2.782 78 H HA 0.597 5.153 4.556 0.000 0.000 0.347 78 H C -1.109 174.215 175.328 -0.006 0.000 1.038 78 H CA -0.947 55.099 56.048 -0.004 0.000 1.255 78 H CB 1.605 31.366 29.762 -0.003 0.000 1.623 78 H HN 0.610 nan 8.280 nan 0.000 0.525 79 D N 0.000 120.457 120.400 0.095 0.000 0.000 79 D HA 0.000 4.640 4.640 0.000 0.000 0.000 79 D CA 0.000 54.035 54.000 0.059 0.000 0.000 79 D CB 0.000 40.834 40.800 0.057 0.000 0.000 79 D HN 0.000 nan 8.370 nan 0.000 0.000