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 2pei_1_F DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAXXL ENKELVLRIL TVRENLAEGV LEFLPEXVLS QIKQSNGNHR DATA SEQUENCE RSLLER 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.800 175.800 0.001 0.000 0.967 3 F CA 0.000 58.000 58.000 0.001 0.000 1.383 3 F CB 0.000 39.001 39.000 0.001 0.000 1.145 4 K N 1.359 121.843 120.400 0.139 0.000 2.116 4 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 4 K C 2.076 178.716 176.600 0.066 0.000 1.052 4 K CA 0.837 57.182 56.287 0.097 0.000 0.952 4 K CB -0.174 32.365 32.500 0.064 0.000 0.729 4 K HN 0.121 nan 8.250 nan 0.000 0.446 5 K N 1.217 121.643 120.400 0.043 0.000 2.097 5 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 5 K C 1.873 178.498 176.600 0.040 0.000 1.049 5 K CA 0.995 57.299 56.287 0.028 0.000 0.933 5 K CB 0.054 32.558 32.500 0.007 0.000 0.717 5 K HN -0.115 nan 8.250 nan 0.000 0.442 6 V N 1.148 121.100 119.914 0.063 0.000 2.453 6 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 6 V C 2.462 178.597 176.094 0.069 0.000 1.048 6 V CA 1.639 63.982 62.300 0.072 0.000 1.049 6 V CB -0.423 31.465 31.823 0.109 0.000 0.672 6 V HN 0.399 nan 8.190 nan 0.000 0.457 7 A N -0.290 122.580 122.820 0.083 0.000 1.969 7 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 7 A C 2.264 179.871 177.584 0.039 0.000 1.169 7 A CA 1.692 53.763 52.037 0.056 0.000 0.635 7 A CB -0.340 18.695 19.000 0.058 0.000 0.810 7 A HN 0.513 nan 8.150 nan 0.000 0.445 8 K N -0.478 119.946 120.400 0.039 0.000 2.103 8 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 8 K C 1.894 178.510 176.600 0.026 0.000 1.052 8 K CA 1.494 57.799 56.287 0.030 0.000 0.945 8 K CB -0.069 32.447 32.500 0.027 0.000 0.722 8 K HN 0.589 nan 8.250 nan 0.000 0.443 9 E N -0.488 119.728 120.200 0.026 0.000 2.158 9 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 9 E C 1.679 178.290 176.600 0.019 0.000 0.982 9 E CA 1.047 57.459 56.400 0.021 0.000 0.823 9 E CB 0.255 29.966 29.700 0.018 0.000 0.766 9 E HN 0.194 nan 8.360 nan 0.000 0.468 10 T N 0.566 115.132 114.554 0.020 0.000 2.777 10 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 10 T C 1.951 176.660 174.700 0.016 0.000 1.040 10 T CA 1.128 63.235 62.100 0.012 0.000 1.141 10 T CB -0.134 68.742 68.868 0.012 0.000 0.868 10 T HN 0.209 nan 8.240 nan 0.000 0.444 11 A N 1.045 123.878 122.820 0.021 0.000 1.930 11 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 11 A C 2.266 179.868 177.584 0.030 0.000 1.175 11 A CA 0.935 52.986 52.037 0.023 0.000 0.627 11 A CB -0.705 18.308 19.000 0.022 0.000 0.815 11 A HN 0.498 nan 8.150 nan 0.000 0.443 12 I N -0.597 119.990 120.570 0.029 0.000 2.226 12 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 12 I C 2.614 178.755 176.117 0.040 0.000 1.100 12 I CA 1.760 63.080 61.300 0.033 0.000 1.374 12 I CB -0.580 37.437 38.000 0.028 0.000 1.057 12 I HN 0.239 nan 8.210 nan 0.000 0.413 13 T N 1.187 115.762 114.554 0.034 0.000 2.708 13 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 13 T C 1.984 176.728 174.700 0.074 0.000 1.037 13 T CA 1.184 63.307 62.100 0.039 0.000 1.146 13 T CB -0.250 68.624 68.868 0.009 0.000 0.865 13 T HN 0.229 nan 8.240 nan 0.000 0.435 14 L N 0.743 122.004 121.223 0.064 0.000 2.012 14 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 14 L C 2.898 179.846 176.870 0.130 0.000 1.073 14 L CA 1.646 56.548 54.840 0.105 0.000 0.748 14 L CB -0.558 41.540 42.059 0.065 0.000 0.891 14 L HN 0.392 nan 8.230 nan 0.000 0.431 15 Q N -0.795 119.054 119.800 0.083 0.000 2.077 15 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 15 Q C 2.365 178.411 176.000 0.076 0.000 0.989 15 Q CA 2.332 58.176 55.803 0.069 0.000 0.853 15 Q CB -0.051 28.718 28.738 0.050 0.000 0.907 15 Q HN 0.330 nan 8.270 nan 0.000 0.418 16 S N -1.034 114.715 115.700 0.082 0.000 2.368 16 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 16 S C 1.644 176.306 174.600 0.104 0.000 1.029 16 S CA 1.026 59.267 58.200 0.069 0.000 0.988 16 S CB -0.398 62.834 63.200 0.054 0.000 0.838 16 S HN 0.620 nan 8.310 nan 0.000 0.462 17 Y N 1.586 121.910 120.300 0.039 0.000 2.293 17 Y HA 0.118 4.668 4.550 -0.000 0.000 0.291 17 Y C 1.772 177.754 175.900 0.137 0.000 1.137 17 Y CA 1.209 59.364 58.100 0.093 0.000 1.202 17 Y CB -0.123 38.369 38.460 0.053 0.000 0.990 17 Y HN 0.225 nan 8.280 nan 0.000 0.537 18 L N -1.238 120.051 121.223 0.110 0.000 2.240 18 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 18 L C 2.179 179.024 176.870 -0.042 0.000 1.106 18 L CA 1.409 56.261 54.840 0.020 0.000 0.793 18 L CB -0.665 41.433 42.059 0.066 0.000 0.927 18 L HN 0.160 nan 8.230 nan 0.000 0.446 19 T N -0.913 113.634 114.554 -0.013 0.000 2.777 19 T HA -0.249 4.101 4.350 -0.000 0.000 0.266 19 T C 1.679 176.328 174.700 -0.085 0.000 1.040 19 T CA 1.551 63.631 62.100 -0.033 0.000 1.141 19 T CB -0.335 68.522 68.868 -0.018 0.000 0.868 19 T HN 0.404 nan 8.240 nan 0.000 0.444 20 Y N 1.814 121.982 120.300 -0.220 0.000 2.200 20 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 20 Y C 2.551 178.307 175.900 -0.240 0.000 1.137 20 Y CA 1.424 59.374 58.100 -0.250 0.000 1.163 20 Y CB -0.443 37.851 38.460 -0.276 0.000 0.988 20 Y HN 0.066 nan 8.280 nan 0.000 0.518 21 Q N 0.695 120.180 119.800 -0.525 0.000 2.224 21 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 21 Q C 2.259 178.062 176.000 -0.329 0.000 0.970 21 Q CA 1.562 57.035 55.803 -0.549 0.000 0.865 21 Q CB -0.444 28.067 28.738 -0.377 0.000 0.922 21 Q HN 0.604 nan 8.270 nan 0.000 0.445 22 A N -0.892 121.802 122.820 -0.210 0.000 1.897 22 A HA -0.081 4.238 4.320 -0.000 0.000 0.215 22 A C 2.177 179.689 177.584 -0.120 0.000 1.181 22 A CA 1.340 53.303 52.037 -0.124 0.000 0.620 22 A CB -0.658 18.305 19.000 -0.063 0.000 0.821 22 A HN 0.250 nan 8.150 nan 0.000 0.443 23 V N 0.075 119.907 119.914 -0.138 0.000 2.407 23 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 23 V C 2.644 178.665 176.094 -0.122 0.000 1.055 23 V CA 2.366 64.622 62.300 -0.073 0.000 1.049 23 V CB -0.801 31.013 31.823 -0.015 0.000 0.662 23 V HN 0.680 nan 8.190 nan 0.000 0.455 24 R N -0.300 120.036 120.500 -0.274 0.000 2.066 24 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 24 R C 2.233 178.442 176.300 -0.152 0.000 1.131 24 R CA 1.693 57.632 56.100 -0.269 0.000 0.955 24 R CB -0.350 29.643 30.300 -0.511 0.000 0.851 24 R HN 0.436 nan 8.270 nan 0.000 0.432 25 L N 0.768 121.903 121.223 -0.146 0.000 2.027 25 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 25 L C 1.951 178.791 176.870 -0.051 0.000 1.074 25 L CA 1.669 56.458 54.840 -0.086 0.000 0.745 25 L CB -0.346 41.665 42.059 -0.080 0.000 0.898 25 L HN 0.259 nan 8.230 nan 0.000 0.433 26 I N -1.007 119.537 120.570 -0.044 0.000 2.361 26 I HA -0.283 3.886 4.170 -0.000 0.000 0.251 26 I C 2.646 178.761 176.117 -0.003 0.000 1.133 26 I CA 1.412 62.702 61.300 -0.016 0.000 1.413 26 I CB -0.409 37.589 38.000 -0.003 0.000 1.073 26 I HN 0.368 nan 8.210 nan 0.000 0.424 27 S N 0.114 115.810 115.700 -0.007 0.000 2.382 27 S HA -0.264 4.206 4.470 -0.000 0.000 0.228 27 S C 1.984 176.589 174.600 0.008 0.000 1.027 27 S CA 1.635 59.843 58.200 0.014 0.000 0.991 27 S CB -0.095 63.111 63.200 0.009 0.000 0.823 27 S HN 0.373 nan 8.310 nan 0.000 0.469 28 Q N 1.079 120.873 119.800 -0.010 0.000 1.993 28 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 28 Q C 2.248 178.248 176.000 -0.001 0.000 0.984 28 Q CA 2.051 57.850 55.803 -0.006 0.000 0.837 28 Q CB -0.536 28.192 28.738 -0.016 0.000 0.902 28 Q HN 0.656 nan 8.270 nan 0.000 0.423 29 Q N -0.340 119.457 119.800 -0.005 0.000 2.096 29 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 29 Q C 2.155 178.157 176.000 0.004 0.000 0.993 29 Q CA 1.860 57.662 55.803 -0.002 0.000 0.862 29 Q CB -0.348 28.387 28.738 -0.005 0.000 0.915 29 Q HN 0.403 nan 8.270 nan 0.000 0.416 30 L N 0.497 121.726 121.223 0.010 0.000 2.027 30 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 30 L C 2.659 179.540 176.870 0.019 0.000 1.074 30 L CA 1.323 56.173 54.840 0.016 0.000 0.745 30 L CB -0.808 41.269 42.059 0.030 0.000 0.898 30 L HN 0.326 nan 8.230 nan 0.000 0.433 31 S N -0.024 115.689 115.700 0.021 0.000 2.423 31 S HA -0.274 4.196 4.470 -0.000 0.000 0.238 31 S C 1.965 176.575 174.600 0.016 0.000 1.028 31 S CA 1.647 59.860 58.200 0.022 0.000 1.000 31 S CB -0.720 62.492 63.200 0.021 0.000 0.797 31 S HN 0.599 nan 8.310 nan 0.000 0.487 32 E N 1.073 121.280 120.200 0.011 0.000 2.060 32 E HA 0.020 4.370 4.350 -0.000 0.000 0.189 32 E C 2.043 178.647 176.600 0.006 0.000 0.974 32 E CA 1.353 57.758 56.400 0.008 0.000 0.808 32 E CB -1.561 28.142 29.700 0.005 0.000 0.768 32 E HN 0.594 nan 8.360 nan 0.000 0.453 33 T N 0.283 114.840 114.554 0.005 0.000 2.770 33 T HA 0.015 4.364 4.350 -0.000 0.000 0.258 33 T C 0.582 175.283 174.700 0.001 0.000 1.039 33 T CA 1.073 63.174 62.100 0.001 0.000 1.143 33 T CB -0.151 68.716 68.868 -0.002 0.000 0.866 33 T HN 0.448 nan 8.240 nan 0.000 0.428 34 N N 1.222 119.925 118.700 0.005 0.000 2.841 34 N HA 0.208 4.948 4.740 -0.000 0.000 0.257 34 N C -2.307 173.214 175.510 0.019 0.000 1.396 34 N CA -1.216 51.836 53.050 0.004 0.000 0.823 34 N CB 2.073 40.556 38.487 -0.006 0.000 1.162 34 N HN 0.230 nan 8.380 nan 0.000 0.503 35 P HA -0.180 nan 4.420 nan 0.000 0.216 35 P C 1.643 178.973 177.300 0.051 0.000 1.150 35 P CA 1.253 64.374 63.100 0.035 0.000 0.837 35 P CB 0.262 31.978 31.700 0.028 0.000 0.786 36 G N 0.344 109.169 108.800 0.042 0.000 2.491 36 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.218 36 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.218 36 G C 1.745 176.706 174.900 0.101 0.000 1.180 36 G CA 0.891 46.026 45.100 0.058 0.000 0.774 36 G HN 0.310 nan 8.290 nan 0.000 0.562 37 Q N -0.080 119.759 119.800 0.066 0.000 2.124 37 Q HA 0.024 4.363 4.340 -0.000 0.000 0.202 37 Q C 3.037 179.163 176.000 0.209 0.000 0.977 37 Q CA 1.167 57.028 55.803 0.098 0.000 0.850 37 Q CB -0.238 28.508 28.738 0.013 0.000 0.901 37 Q HN 0.499 nan 8.270 nan 0.000 0.429 38 A N 0.628 123.529 122.820 0.136 0.000 1.877 38 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 38 A C 1.988 179.657 177.584 0.141 0.000 1.186 38 A CA 1.194 53.306 52.037 0.125 0.000 0.620 38 A CB -0.628 18.418 19.000 0.077 0.000 0.822 38 A HN 0.326 nan 8.150 nan 0.000 0.443 39 I N -2.462 118.190 120.570 0.136 0.000 2.163 39 I HA -0.287 3.882 4.170 -0.000 0.000 0.243 39 I C 2.355 178.566 176.117 0.157 0.000 1.085 39 I CA 1.746 63.120 61.300 0.123 0.000 1.347 39 I CB -0.280 37.784 38.000 0.106 0.000 1.044 39 I HN 0.709 nan 8.210 nan 0.000 0.408 40 W N 0.768 122.095 121.300 0.045 0.000 2.331 40 W HA -0.280 4.380 4.660 -0.000 0.000 0.291 40 W C 2.197 178.775 176.519 0.098 0.000 1.214 40 W CA 1.270 58.653 57.345 0.062 0.000 1.228 40 W CB -0.076 29.402 29.460 0.031 0.000 1.135 40 W HN 0.106 nan 8.180 nan 0.000 0.537 41 L N 0.756 122.128 121.223 0.249 0.000 2.109 41 L HA 0.146 4.486 4.340 -0.000 0.000 0.207 41 L C 2.432 179.332 176.870 0.051 0.000 1.086 41 L CA 2.427 57.339 54.840 0.121 0.000 0.760 41 L CB -1.380 40.808 42.059 0.215 0.000 0.910 41 L HN 0.070 nan 8.230 nan 0.000 0.437 42 G N -1.282 107.547 108.800 0.050 0.000 2.394 42 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 42 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 42 G C 1.341 176.229 174.900 -0.020 0.000 1.165 42 G CA 0.377 45.501 45.100 0.039 0.000 0.784 42 G HN 0.375 nan 8.290 nan 0.000 0.535 43 E N 0.169 120.319 120.200 -0.085 0.000 2.204 43 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 43 E C 1.944 178.420 176.600 -0.208 0.000 0.990 43 E CA 0.408 56.728 56.400 -0.134 0.000 0.821 43 E CB -0.383 29.240 29.700 -0.130 0.000 0.750 43 E HN 0.549 nan 8.360 nan 0.000 0.477 44 F N 1.548 121.202 119.950 -0.493 0.000 2.187 44 F HA -0.045 4.482 4.527 -0.000 0.000 0.295 44 F C 2.232 177.938 175.800 -0.156 0.000 1.091 44 F CA 1.015 58.726 58.000 -0.481 0.000 1.308 44 F CB -0.023 38.391 39.000 -0.977 0.000 1.030 44 F HN -0.173 nan 8.300 nan 0.000 0.487 45 S N 0.197 115.960 115.700 0.105 0.000 2.500 45 S HA -0.157 4.313 4.470 -0.000 0.000 0.239 45 S C 1.740 176.364 174.600 0.039 0.000 0.989 45 S CA 1.072 59.408 58.200 0.226 0.000 0.951 45 S CB -0.323 63.048 63.200 0.284 0.000 0.759 45 S HN 0.396 nan 8.310 nan 0.000 0.523 46 K N 0.503 120.858 120.400 -0.075 0.000 2.262 46 K HA 0.135 4.455 4.320 -0.000 0.000 0.200 46 K C 1.956 178.441 176.600 -0.193 0.000 1.049 46 K CA 0.389 56.616 56.287 -0.100 0.000 0.979 46 K CB 0.120 32.567 32.500 -0.090 0.000 0.773 46 K HN 0.257 nan 8.250 nan 0.000 0.474 47 R N -0.107 120.186 120.500 -0.345 0.000 2.276 47 R HA 0.092 4.432 4.340 -0.000 0.000 0.196 47 R C 0.103 175.927 176.300 -0.794 0.000 0.961 47 R CA 0.496 56.270 56.100 -0.544 0.000 1.024 47 R CB 0.140 30.044 30.300 -0.660 0.000 0.940 47 R HN 0.150 nan 8.270 nan 0.000 0.480 48 H N 1.396 120.246 119.070 -0.367 0.000 2.840 48 H HA 0.254 4.810 4.556 -0.000 0.000 0.340 48 H C -2.576 172.761 175.328 0.015 0.000 1.004 48 H CA -2.446 53.452 56.048 -0.250 0.000 1.288 48 H CB 2.222 31.672 29.762 -0.520 0.000 1.607 48 H HN -0.082 nan 8.280 nan 0.000 0.522 49 P HA 0.098 nan 4.420 nan 0.000 0.282 49 P C 1.040 178.424 177.300 0.141 0.000 1.274 49 P CA -0.194 62.968 63.100 0.103 0.000 0.770 49 P CB 1.276 33.002 31.700 0.042 0.000 0.867 50 I N 2.922 123.491 120.570 -0.002 0.000 2.567 50 I HA -0.300 3.870 4.170 -0.000 0.000 0.257 50 I C 1.711 177.746 176.117 -0.137 0.000 1.184 50 I CA 1.428 62.536 61.300 -0.321 0.000 1.451 50 I CB 0.070 37.764 38.000 -0.510 0.000 1.089 50 I HN 0.225 nan 8.210 nan 0.000 0.441 51 Q N 1.083 120.851 119.800 -0.052 0.000 2.181 51 Q HA -0.144 4.196 4.340 -0.000 0.000 0.205 51 Q C 0.470 176.475 176.000 0.009 0.000 0.980 51 Q CA 1.130 56.920 55.803 -0.022 0.000 0.862 51 Q CB -0.186 28.542 28.738 -0.017 0.000 0.905 51 Q HN 0.460 nan 8.270 nan 0.000 0.429 52 E N 0.307 120.528 120.200 0.035 0.000 2.069 52 E HA 0.157 4.507 4.350 -0.000 0.000 0.254 52 E C 0.320 176.978 176.600 0.096 0.000 1.088 52 E CA -0.068 56.369 56.400 0.062 0.000 1.017 52 E CB 0.636 30.380 29.700 0.073 0.000 1.226 52 E HN 0.159 nan 8.360 nan 0.000 0.458 53 S N 1.947 117.686 115.700 0.065 0.000 2.389 53 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 53 S C 1.282 175.973 174.600 0.152 0.000 1.048 53 S CA 1.607 59.860 58.200 0.088 0.000 1.117 53 S CB -0.034 63.201 63.200 0.059 0.000 1.020 53 S HN 0.451 nan 8.310 nan 0.000 0.430 54 D N 1.227 121.692 120.400 0.108 0.000 2.144 54 D HA -0.017 4.622 4.640 -0.000 0.000 0.199 54 D C 1.942 178.310 176.300 0.112 0.000 0.984 54 D CA 0.710 54.770 54.000 0.100 0.000 0.834 54 D CB -0.371 40.470 40.800 0.067 0.000 0.955 54 D HN 0.321 nan 8.370 nan 0.000 0.465 55 L N -0.321 120.973 121.223 0.118 0.000 2.093 55 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 55 L C 2.457 179.410 176.870 0.138 0.000 1.085 55 L CA 0.861 55.768 54.840 0.111 0.000 0.755 55 L CB -0.513 41.608 42.059 0.103 0.000 0.904 55 L HN 0.068 nan 8.230 nan 0.000 0.435 56 Y N 0.894 121.234 120.300 0.066 0.000 2.181 56 Y HA -0.243 4.307 4.550 -0.000 0.000 0.288 56 Y C 2.337 178.325 175.900 0.147 0.000 1.146 56 Y CA 1.604 59.773 58.100 0.116 0.000 1.164 56 Y CB -0.041 38.507 38.460 0.146 0.000 0.982 56 Y HN 0.011 nan 8.280 nan 0.000 0.515 57 L N -0.414 120.960 121.223 0.251 0.000 2.179 57 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 57 L C 2.290 179.183 176.870 0.040 0.000 1.096 57 L CA 1.179 56.096 54.840 0.128 0.000 0.779 57 L CB -0.412 41.736 42.059 0.147 0.000 0.922 57 L HN 0.166 nan 8.230 nan 0.000 0.443 58 E N 0.511 120.740 120.200 0.048 0.000 2.077 58 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 58 E C 1.218 177.816 176.600 -0.004 0.000 0.989 58 E CA 0.832 57.245 56.400 0.023 0.000 0.800 58 E CB 0.055 29.775 29.700 0.033 0.000 0.746 58 E HN 0.479 nan 8.360 nan 0.000 0.452 63 E N -0.910 119.294 120.200 0.007 0.000 2.500 63 E HA 0.307 4.657 4.350 -0.000 0.000 0.217 63 E C 0.148 176.653 176.600 -0.157 0.000 0.848 63 E CA 0.043 56.449 56.400 0.009 0.000 1.217 63 E CB 1.133 30.962 29.700 0.214 0.000 1.217 63 E HN 0.094 nan 8.360 nan 0.000 0.573 64 N N 0.868 119.450 118.700 -0.196 0.000 2.969 64 N HA 0.091 4.831 4.740 -0.000 0.000 0.230 64 N C -0.157 175.240 175.510 -0.188 0.000 1.397 64 N CA 0.055 52.928 53.050 -0.294 0.000 0.762 64 N CB 0.829 38.966 38.487 -0.584 0.000 1.495 64 N HN -0.113 nan 8.380 nan 0.000 0.583 65 K N 0.533 120.850 120.400 -0.138 0.000 2.097 65 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 65 K C 1.565 178.113 176.600 -0.086 0.000 1.050 65 K CA 1.188 57.418 56.287 -0.094 0.000 0.938 65 K CB 0.316 32.773 32.500 -0.072 0.000 0.718 65 K HN 0.606 nan 8.250 nan 0.000 0.442 66 E N 1.232 121.372 120.200 -0.100 0.000 2.107 66 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 66 E C 2.042 178.600 176.600 -0.071 0.000 0.982 66 E CA 0.885 57.238 56.400 -0.078 0.000 0.809 66 E CB -0.243 29.409 29.700 -0.079 0.000 0.756 66 E HN 0.117 nan 8.360 nan 0.000 0.459 67 L N 1.265 122.430 121.223 -0.096 0.000 2.083 67 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 67 L C 2.523 179.374 176.870 -0.031 0.000 1.083 67 L CA 0.989 55.792 54.840 -0.062 0.000 0.752 67 L CB -0.123 41.889 42.059 -0.078 0.000 0.899 67 L HN 0.022 nan 8.230 nan 0.000 0.433 68 V N -0.887 118.998 119.914 -0.047 0.000 2.307 68 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 68 V C 2.343 178.434 176.094 -0.005 0.000 1.045 68 V CA 1.626 63.913 62.300 -0.020 0.000 1.024 68 V CB -0.533 31.269 31.823 -0.034 0.000 0.651 68 V HN 0.343 nan 8.190 nan 0.000 0.449 69 L N -0.290 120.921 121.223 -0.019 0.000 2.131 69 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 69 L C 2.720 179.585 176.870 -0.007 0.000 1.092 69 L CA 1.711 56.543 54.840 -0.013 0.000 0.759 69 L CB -0.508 41.538 42.059 -0.021 0.000 0.903 69 L HN 0.276 nan 8.230 nan 0.000 0.435 70 R N 0.574 121.068 120.500 -0.010 0.000 2.073 70 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 70 R C 2.286 178.588 176.300 0.003 0.000 1.120 70 R CA 1.147 57.244 56.100 -0.006 0.000 0.967 70 R CB -0.134 30.161 30.300 -0.009 0.000 0.862 70 R HN 0.231 nan 8.270 nan 0.000 0.436 71 I N 0.781 121.361 120.570 0.016 0.000 2.226 71 I HA -0.315 3.854 4.170 -0.000 0.000 0.245 71 I C 1.964 178.095 176.117 0.023 0.000 1.100 71 I CA 1.234 62.552 61.300 0.029 0.000 1.374 71 I CB -0.193 37.849 38.000 0.069 0.000 1.057 71 I HN 0.237 nan 8.210 nan 0.000 0.413 72 L N -0.278 120.959 121.223 0.023 0.000 2.046 72 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 72 L C 2.580 179.455 176.870 0.009 0.000 1.077 72 L CA 1.546 56.398 54.840 0.020 0.000 0.747 72 L CB -1.105 40.964 42.059 0.017 0.000 0.896 72 L HN 0.240 nan 8.230 nan 0.000 0.432 73 T N -0.552 114.005 114.554 0.004 0.000 2.737 73 T HA -0.110 4.239 4.350 -0.000 0.000 0.265 73 T C 1.989 176.687 174.700 -0.004 0.000 1.038 73 T CA 1.129 63.228 62.100 -0.001 0.000 1.144 73 T CB -0.098 68.767 68.868 -0.004 0.000 0.866 73 T HN 0.041 nan 8.240 nan 0.000 0.434 74 V N 2.705 122.616 119.914 -0.005 0.000 2.626 74 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 74 V C 2.586 178.673 176.094 -0.013 0.000 1.067 74 V CA 1.740 64.033 62.300 -0.011 0.000 1.081 74 V CB -0.705 31.108 31.823 -0.017 0.000 0.686 74 V HN 0.542 nan 8.190 nan 0.000 0.468 75 R N 0.440 120.935 120.500 -0.008 0.000 2.127 75 R HA -0.063 4.277 4.340 -0.000 0.000 0.217 75 R C 2.068 178.367 176.300 -0.002 0.000 1.074 75 R CA 1.463 57.559 56.100 -0.007 0.000 0.991 75 R CB -0.434 29.866 30.300 0.000 0.000 0.895 75 R HN 0.513 nan 8.270 nan 0.000 0.450 76 E N 0.902 121.101 120.200 -0.001 0.000 2.106 76 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 76 E C 1.226 177.820 176.600 -0.009 0.000 0.984 76 E CA 1.007 57.405 56.400 -0.003 0.000 0.806 76 E CB 0.101 29.800 29.700 -0.003 0.000 0.750 76 E HN 0.376 nan 8.360 nan 0.000 0.458 77 N N 0.500 119.195 118.700 -0.009 0.000 2.142 77 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 77 N C 1.921 177.424 175.510 -0.010 0.000 1.023 77 N CA 0.756 53.800 53.050 -0.010 0.000 0.852 77 N CB -0.204 38.278 38.487 -0.008 0.000 0.998 77 N HN 0.225 nan 8.380 nan 0.000 0.424 78 L N 0.513 121.732 121.223 -0.008 0.000 2.056 78 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 78 L C 2.343 179.213 176.870 -0.001 0.000 1.078 78 L CA 0.940 55.780 54.840 -0.001 0.000 0.749 78 L CB -0.402 41.655 42.059 -0.004 0.000 0.901 78 L HN 0.114 nan 8.230 nan 0.000 0.433 79 A N -0.305 122.513 122.820 -0.004 0.000 1.877 79 A HA -0.231 4.088 4.320 -0.000 0.000 0.216 79 A C 2.165 179.726 177.584 -0.039 0.000 1.186 79 A CA 1.622 53.654 52.037 -0.008 0.000 0.620 79 A CB -0.457 18.542 19.000 -0.003 0.000 0.822 79 A HN 0.394 nan 8.150 nan 0.000 0.443 80 E N -0.950 119.225 120.200 -0.041 0.000 2.150 80 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 80 E C 1.974 178.515 176.600 -0.098 0.000 0.985 80 E CA 0.657 57.018 56.400 -0.066 0.000 0.814 80 E CB -0.263 29.409 29.700 -0.047 0.000 0.752 80 E HN 0.615 nan 8.360 nan 0.000 0.466 81 G N -0.197 108.564 108.800 -0.066 0.000 2.534 81 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 81 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 81 G C 1.349 176.186 174.900 -0.105 0.000 1.128 81 G CA 0.389 45.452 45.100 -0.063 0.000 0.784 81 G HN 0.156 nan 8.290 nan 0.000 0.542 82 V N -0.857 118.990 119.914 -0.111 0.000 3.165 82 V HA 0.174 4.294 4.120 -0.000 0.000 0.231 82 V C 2.252 178.290 176.094 -0.092 0.000 1.365 82 V CA -0.054 62.224 62.300 -0.037 0.000 1.286 82 V CB 0.209 32.062 31.823 0.051 0.000 1.081 82 V HN 0.130 nan 8.190 nan 0.000 0.477 83 L N 0.936 122.102 121.223 -0.096 0.000 2.051 83 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 83 L C 2.306 179.106 176.870 -0.117 0.000 1.076 83 L CA 2.170 56.966 54.840 -0.074 0.000 0.758 83 L CB -1.010 41.013 42.059 -0.059 0.000 0.890 83 L HN 0.443 nan 8.230 nan 0.000 0.433 84 E N -1.626 118.411 120.200 -0.271 0.000 2.160 84 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 84 E C 1.906 178.450 176.600 -0.093 0.000 0.991 84 E CA 1.101 57.344 56.400 -0.261 0.000 0.810 84 E CB -0.119 29.316 29.700 -0.442 0.000 0.742 84 E HN 0.372 nan 8.360 nan 0.000 0.466 85 F N -0.328 119.625 119.950 0.006 0.000 2.710 85 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 85 F C 1.698 177.500 175.800 0.002 0.000 1.137 85 F CA 0.123 58.125 58.000 0.004 0.000 1.444 85 F CB -0.208 38.796 39.000 0.007 0.000 1.111 85 F HN 0.033 nan 8.300 nan 0.000 0.580 86 L N 0.564 121.878 121.223 0.151 0.000 2.044 86 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 86 L C -0.159 176.747 176.870 0.060 0.000 1.075 86 L CA 1.679 56.576 54.840 0.095 0.000 0.747 86 L CB -2.269 39.824 42.059 0.056 0.000 0.903 86 L HN -0.035 nan 8.230 nan 0.000 0.435 87 P HA -0.171 nan 4.420 nan 0.000 0.212 87 P C 0.718 178.035 177.300 0.028 0.000 1.174 87 P CA 2.134 65.249 63.100 0.025 0.000 0.934 87 P CB -0.253 31.459 31.700 0.020 0.000 0.791 91 L N 1.005 122.223 121.223 -0.007 0.000 2.156 91 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 91 L C 2.388 179.249 176.870 -0.014 0.000 1.095 91 L CA 2.786 57.619 54.840 -0.013 0.000 0.770 91 L CB -0.082 41.968 42.059 -0.014 0.000 0.914 91 L HN 0.438 nan 8.230 nan 0.000 0.439 92 S N -1.412 114.281 115.700 -0.012 0.000 2.377 92 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 92 S C 1.969 176.556 174.600 -0.022 0.000 1.030 92 S CA 1.126 59.316 58.200 -0.016 0.000 0.970 92 S CB -0.218 62.972 63.200 -0.015 0.000 0.830 92 S HN 0.614 nan 8.310 nan 0.000 0.473 93 Q N 0.310 120.098 119.800 -0.020 0.000 2.084 93 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 93 Q C 2.158 178.139 176.000 -0.032 0.000 0.978 93 Q CA 1.888 57.675 55.803 -0.026 0.000 0.844 93 Q CB -0.260 28.466 28.738 -0.019 0.000 0.898 93 Q HN 0.604 nan 8.270 nan 0.000 0.426 94 I N 0.440 120.996 120.570 -0.024 0.000 2.226 94 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 94 I C 2.091 178.192 176.117 -0.028 0.000 1.100 94 I CA 1.151 62.439 61.300 -0.021 0.000 1.374 94 I CB -0.138 37.855 38.000 -0.010 0.000 1.057 94 I HN 0.183 nan 8.210 nan 0.000 0.413 95 K N 0.175 120.559 120.400 -0.027 0.000 1.991 95 K HA -0.286 4.034 4.320 -0.000 0.000 0.212 95 K C 2.136 178.709 176.600 -0.045 0.000 1.049 95 K CA 1.747 58.017 56.287 -0.028 0.000 0.932 95 K CB -0.288 32.199 32.500 -0.023 0.000 0.717 95 K HN 0.125 nan 8.250 nan 0.000 0.441 96 Q N 1.009 120.779 119.800 -0.051 0.000 2.096 96 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 96 Q C 2.142 178.073 176.000 -0.115 0.000 0.982 96 Q CA 2.184 57.947 55.803 -0.067 0.000 0.850 96 Q CB -0.367 28.337 28.738 -0.057 0.000 0.901 96 Q HN 0.228 nan 8.270 nan 0.000 0.422 97 S N -0.529 115.087 115.700 -0.140 0.000 2.355 97 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 97 S C 1.685 176.071 174.600 -0.357 0.000 1.031 97 S CA 1.311 59.341 58.200 -0.282 0.000 0.993 97 S CB -0.422 62.661 63.200 -0.195 0.000 0.859 97 S HN 0.508 nan 8.310 nan 0.000 0.453 98 N N 1.405 120.022 118.700 -0.138 0.000 2.036 98 N HA -0.077 4.663 4.740 -0.000 0.000 0.195 98 N C 1.864 177.348 175.510 -0.043 0.000 1.037 98 N CA 1.635 54.660 53.050 -0.042 0.000 0.855 98 N CB -1.343 37.140 38.487 -0.007 0.000 1.033 98 N HN 0.552 nan 8.380 nan 0.000 0.423 99 G N 0.874 109.638 108.800 -0.060 0.000 2.418 99 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 99 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 99 G C 1.546 176.419 174.900 -0.046 0.000 1.158 99 G CA 0.630 45.707 45.100 -0.039 0.000 0.771 99 G HN 0.282 nan 8.290 nan 0.000 0.545 100 N N 0.403 119.040 118.700 -0.105 0.000 2.120 100 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 100 N C 1.896 177.390 175.510 -0.028 0.000 1.024 100 N CA 1.004 53.993 53.050 -0.101 0.000 0.852 100 N CB -0.470 37.912 38.487 -0.175 0.000 1.003 100 N HN 0.313 nan 8.380 nan 0.000 0.424 101 H N 0.706 119.775 119.070 -0.002 0.000 2.395 101 H HA 0.122 4.678 4.556 -0.000 0.000 0.299 101 H C 2.066 177.393 175.328 -0.001 0.000 1.070 101 H CA 0.791 56.838 56.048 -0.001 0.000 1.356 101 H CB 0.068 29.829 29.762 -0.002 0.000 1.401 101 H HN 0.189 nan 8.280 nan 0.000 0.524 102 R N 0.408 120.975 120.500 0.112 0.000 2.066 102 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 102 R C 2.530 178.856 176.300 0.044 0.000 1.131 102 R CA 1.007 57.145 56.100 0.063 0.000 0.955 102 R CB -0.033 30.290 30.300 0.038 0.000 0.851 102 R HN 0.180 nan 8.270 nan 0.000 0.432 103 R N -0.282 120.238 120.500 0.033 0.000 2.105 103 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 103 R C 2.480 178.798 176.300 0.030 0.000 1.135 103 R CA 1.528 57.642 56.100 0.023 0.000 0.967 103 R CB -0.270 30.037 30.300 0.012 0.000 0.861 103 R HN 0.120 nan 8.270 nan 0.000 0.442 104 S N 0.977 116.706 115.700 0.049 0.000 2.343 104 S HA -0.110 4.360 4.470 -0.000 0.000 0.219 104 S C 1.724 176.346 174.600 0.036 0.000 1.033 104 S CA 1.428 59.659 58.200 0.051 0.000 1.014 104 S CB -0.127 63.127 63.200 0.091 0.000 0.915 104 S HN 0.323 nan 8.310 nan 0.000 0.435 105 L N 0.717 121.963 121.223 0.038 0.000 2.622 105 L HA 0.272 4.612 4.340 -0.000 0.000 0.233 105 L C 1.547 178.427 176.870 0.016 0.000 1.156 105 L CA 1.199 56.051 54.840 0.021 0.000 0.866 105 L CB -0.695 41.372 42.059 0.015 0.000 0.980 105 L HN 0.266 nan 8.230 nan 0.000 0.448 106 L N 0.292 121.526 121.223 0.019 0.000 2.127 106 L HA 0.132 4.472 4.340 -0.000 0.000 0.203 106 L C 2.023 178.900 176.870 0.011 0.000 1.080 106 L CA 0.989 55.837 54.840 0.013 0.000 0.768 106 L CB -0.515 41.552 42.059 0.013 0.000 0.924 106 L HN 0.467 nan 8.230 nan 0.000 0.444 107 E N 1.752 121.959 120.200 0.012 0.000 2.028 107 E HA 0.349 4.699 4.350 -0.000 0.000 0.275 107 E C 0.104 176.710 176.600 0.009 0.000 1.171 107 E CA -0.176 56.230 56.400 0.009 0.000 1.186 107 E CB -0.251 29.454 29.700 0.009 0.000 1.256 107 E HN 0.210 nan 8.360 nan 0.000 0.474 108 R N 0.000 120.504 120.500 0.007 0.000 2.786 108 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 108 R CA 0.000 56.103 56.100 0.005 0.000 0.921 108 R CB 0.000 30.302 30.300 0.004 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535