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 1s5b_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.873 68.868 0.007 0.000 0.612 2 P HA 0.357 nan 4.420 nan 0.000 0.275 2 P C -0.019 177.285 177.300 0.006 0.000 1.228 2 P CA -0.348 62.756 63.100 0.007 0.000 0.786 2 P CB 1.079 32.789 31.700 0.018 0.000 0.927 3 Q N 0.834 120.634 119.800 0.001 0.000 2.356 3 Q HA 0.071 4.411 4.340 0.001 0.000 0.205 3 Q C -0.031 175.968 176.000 -0.002 0.000 0.901 3 Q CA 0.232 56.034 55.803 -0.000 0.000 0.938 3 Q CB 0.180 28.916 28.738 -0.002 0.000 1.081 3 Q HN 0.663 nan 8.270 nan 0.000 0.517 4 N N -1.774 116.924 118.700 -0.003 0.000 2.927 4 N HA 0.106 4.846 4.740 0.001 0.000 0.248 4 N C -0.084 175.420 175.510 -0.011 0.000 1.443 4 N CA -0.675 52.370 53.050 -0.008 0.000 0.870 4 N CB 0.168 38.648 38.487 -0.011 0.000 1.444 4 N HN -0.089 nan 8.380 nan 0.000 0.519 5 I N -0.400 120.158 120.570 -0.020 0.000 2.361 5 I HA -0.228 3.942 4.170 0.001 0.000 0.251 5 I C 0.979 177.075 176.117 -0.034 0.000 1.133 5 I CA 1.609 62.890 61.300 -0.032 0.000 1.413 5 I CB -0.085 37.887 38.000 -0.047 0.000 1.073 5 I HN 0.717 nan 8.210 nan 0.000 0.424 6 T N 0.477 115.013 114.554 -0.030 0.000 2.777 6 T HA -0.148 4.202 4.350 0.001 0.000 0.266 6 T C 1.466 176.156 174.700 -0.017 0.000 1.040 6 T CA 1.561 63.643 62.100 -0.031 0.000 1.141 6 T CB -0.253 68.597 68.868 -0.029 0.000 0.868 6 T HN 0.404 nan 8.240 nan 0.000 0.444 7 D N 1.014 121.408 120.400 -0.010 0.000 2.117 7 D HA 0.005 4.645 4.640 0.001 0.000 0.198 7 D C 2.140 178.448 176.300 0.013 0.000 0.982 7 D CA 0.485 54.483 54.000 -0.004 0.000 0.828 7 D CB -0.511 40.285 40.800 -0.006 0.000 0.967 7 D HN 0.225 nan 8.370 nan 0.000 0.464 8 L N 0.477 121.715 121.223 0.025 0.000 2.021 8 L HA -0.260 4.080 4.340 0.001 0.000 0.215 8 L C 2.600 179.550 176.870 0.134 0.000 1.074 8 L CA 1.483 56.369 54.840 0.076 0.000 0.760 8 L CB -0.222 41.868 42.059 0.051 0.000 0.889 8 L HN 0.124 nan 8.230 nan 0.000 0.433 9 c N -0.582 118.045 118.600 0.044 0.000 2.429 9 c HA -0.113 4.458 4.570 0.001 0.000 0.277 9 c C 3.017 177.157 174.090 0.083 0.000 1.262 9 c CA 0.737 57.080 56.329 0.024 0.000 1.733 9 c CB -1.055 41.417 42.510 -0.063 0.000 2.010 9 c HN 0.691 nan 8.230 nan 0.000 0.483 10 A N -0.245 122.596 122.820 0.035 0.000 2.125 10 A HA -0.174 4.147 4.320 0.001 0.000 0.219 10 A C 1.893 179.463 177.584 -0.024 0.000 1.156 10 A CA 1.553 53.594 52.037 0.007 0.000 0.671 10 A CB -0.580 18.414 19.000 -0.011 0.000 0.794 10 A HN 0.797 nan 8.150 nan 0.000 0.459 11 E N -1.809 118.373 120.200 -0.031 0.000 2.347 11 E HA -0.047 4.303 4.350 0.001 0.000 0.196 11 E C -0.599 175.756 176.600 -0.408 0.000 1.008 11 E CA 0.327 56.587 56.400 -0.234 0.000 0.852 11 E CB -0.021 29.471 29.700 -0.345 0.000 0.783 11 E HN 0.777 nan 8.360 nan 0.000 0.505 12 Y N -0.453 119.783 120.300 -0.107 0.000 2.487 12 Y HA 0.277 4.827 4.550 0.001 0.000 0.337 12 Y C 0.157 175.997 175.900 -0.100 0.000 1.076 12 Y CA -0.956 57.092 58.100 -0.086 0.000 1.115 12 Y CB 0.965 39.444 38.460 0.031 0.000 1.235 12 Y HN -0.090 nan 8.280 nan 0.000 0.468 13 H N 0.580 119.799 119.070 0.250 0.000 2.615 13 H HA 0.173 4.729 4.556 0.001 0.000 0.363 13 H C -0.125 175.353 175.328 0.249 0.000 1.148 13 H CA 0.123 56.284 56.048 0.189 0.000 1.401 13 H CB 0.252 30.099 29.762 0.141 0.000 1.461 13 H HN 0.698 nan 8.280 nan 0.000 0.588 14 N N -0.706 118.182 118.700 0.314 0.000 2.747 14 N HA -0.192 4.548 4.740 0.001 0.000 0.249 14 N C -0.953 174.692 175.510 0.225 0.000 1.107 14 N CA 0.856 54.060 53.050 0.257 0.000 0.707 14 N CB -0.978 37.684 38.487 0.291 0.000 1.054 14 N HN 0.723 nan 8.380 nan 0.000 0.555 15 T N -2.410 112.213 114.554 0.114 0.000 2.930 15 T HA 0.690 5.041 4.350 0.001 0.000 0.290 15 T C -0.527 174.164 174.700 -0.014 0.000 1.052 15 T CA -0.860 61.219 62.100 -0.035 0.000 1.017 15 T CB 2.815 71.574 68.868 -0.182 0.000 1.137 15 T HN 0.304 nan 8.240 nan 0.000 0.511 16 Q N 0.534 120.304 119.800 -0.051 0.000 2.482 16 Q HA 0.564 4.904 4.340 0.001 0.000 0.286 16 Q C -1.679 174.234 176.000 -0.144 0.000 1.007 16 Q CA -1.234 54.516 55.803 -0.089 0.000 0.801 16 Q CB 1.490 30.169 28.738 -0.098 0.000 1.455 16 Q HN 0.547 nan 8.270 nan 0.000 0.398 17 I N 2.514 122.983 120.570 -0.169 0.000 2.342 17 I HA 0.293 4.463 4.170 0.001 0.000 0.291 17 I C -0.111 175.854 176.117 -0.253 0.000 1.010 17 I CA -0.261 60.945 61.300 -0.156 0.000 1.308 17 I CB 0.671 38.608 38.000 -0.106 0.000 1.400 17 I HN 0.632 nan 8.210 nan 0.000 0.488 18 H N 4.482 123.504 119.070 -0.080 0.000 2.467 18 H HA 0.333 4.889 4.556 0.001 0.000 0.326 18 H C -0.360 174.887 175.328 -0.135 0.000 1.094 18 H CA -0.304 55.696 56.048 -0.080 0.000 1.253 18 H CB 1.681 31.409 29.762 -0.058 0.000 1.439 18 H HN 0.398 nan 8.280 nan 0.000 0.479 19 T N 5.237 119.786 114.554 -0.008 0.000 2.756 19 T HA 0.136 4.487 4.350 0.001 0.000 0.290 19 T C 1.114 175.759 174.700 -0.093 0.000 0.985 19 T CA -0.547 61.517 62.100 -0.060 0.000 0.955 19 T CB 0.801 69.642 68.868 -0.045 0.000 0.930 19 T HN 0.262 nan 8.240 nan 0.000 0.451 20 L N 2.221 123.340 121.223 -0.174 0.000 2.445 20 L HA 0.296 4.636 4.340 0.001 0.000 0.207 20 L C 1.076 177.873 176.870 -0.122 0.000 1.053 20 L CA 0.570 55.258 54.840 -0.254 0.000 0.841 20 L CB -1.006 40.670 42.059 -0.639 0.000 1.074 20 L HN 0.645 nan 8.230 nan 0.000 0.479 21 N N 2.395 121.047 118.700 -0.079 0.000 2.689 21 N HA -0.228 4.512 4.740 0.001 0.000 0.263 21 N C -0.322 175.200 175.510 0.020 0.000 0.987 21 N CA 1.060 54.099 53.050 -0.019 0.000 0.782 21 N CB -0.767 37.712 38.487 -0.014 0.000 0.903 21 N HN 0.467 nan 8.380 nan 0.000 0.547 22 D N -0.663 119.775 120.400 0.064 0.000 2.622 22 D HA 0.276 4.916 4.640 0.001 0.000 0.255 22 D C -0.714 175.752 176.300 0.277 0.000 1.246 22 D CA -0.696 53.400 54.000 0.159 0.000 0.795 22 D CB 1.102 42.016 40.800 0.189 0.000 1.369 22 D HN 0.203 nan 8.370 nan 0.000 0.425 23 K N 0.927 121.478 120.400 0.252 0.000 2.107 23 K HA 0.504 4.824 4.320 0.001 0.000 0.251 23 K C 0.025 176.798 176.600 0.288 0.000 1.012 23 K CA -0.654 55.770 56.287 0.228 0.000 0.920 23 K CB 0.852 33.420 32.500 0.114 0.000 1.033 23 K HN 0.378 nan 8.250 nan 0.000 0.478 24 I N 2.233 122.882 120.570 0.131 0.000 2.556 24 I HA -0.030 4.140 4.170 0.001 0.000 0.284 24 I C 0.800 177.003 176.117 0.144 0.000 1.114 24 I CA -0.195 61.028 61.300 -0.128 0.000 1.418 24 I CB 0.323 38.304 38.000 -0.033 0.000 1.394 24 I HN 0.685 nan 8.210 nan 0.000 0.552 25 F N 5.334 125.231 119.950 -0.089 0.000 2.335 25 F HA 0.031 4.558 4.527 0.001 0.000 0.296 25 F C 1.158 177.005 175.800 0.078 0.000 1.091 25 F CA 0.418 58.450 58.000 0.054 0.000 1.399 25 F CB 0.343 39.354 39.000 0.019 0.000 1.067 25 F HN 0.504 nan 8.300 nan 0.000 0.520 26 S N -1.145 114.504 115.700 -0.085 0.000 2.536 26 S HA 0.396 4.866 4.470 0.001 0.000 0.271 26 S C -1.608 172.775 174.600 -0.361 0.000 1.134 26 S CA -0.600 57.402 58.200 -0.330 0.000 0.897 26 S CB 1.313 64.427 63.200 -0.144 0.000 1.094 26 S HN 0.215 nan 8.310 nan 0.000 0.473 27 Y N 1.586 121.455 120.300 -0.718 0.000 2.361 27 Y HA 0.668 5.218 4.550 0.001 0.000 0.337 27 Y C -0.838 174.872 175.900 -0.317 0.000 0.965 27 Y CA -0.106 57.709 58.100 -0.475 0.000 1.091 27 Y CB 2.203 40.340 38.460 -0.539 0.000 1.182 27 Y HN 0.876 nan 8.280 nan 0.000 0.450 28 T N 6.266 120.349 114.554 -0.784 0.000 2.861 28 T HA 0.393 4.743 4.350 0.001 0.000 0.287 28 T C -1.599 172.682 174.700 -0.698 0.000 1.003 28 T CA -0.801 60.978 62.100 -0.535 0.000 0.977 28 T CB 1.538 70.222 68.868 -0.305 0.000 0.996 28 T HN 0.700 nan 8.240 nan 0.000 0.448 29 E N 1.398 121.373 120.200 -0.375 0.000 2.308 29 E HA 0.582 4.933 4.350 0.001 0.000 0.275 29 E C -1.549 174.996 176.600 -0.092 0.000 0.890 29 E CA -0.629 55.639 56.400 -0.220 0.000 0.754 29 E CB 1.754 31.440 29.700 -0.024 0.000 1.207 29 E HN 0.524 nan 8.360 nan 0.000 0.426 30 S N 3.401 119.062 115.700 -0.064 0.000 2.536 30 S HA 0.417 4.887 4.470 0.001 0.000 0.287 30 S C -0.194 174.396 174.600 -0.017 0.000 1.101 30 S CA -0.726 57.450 58.200 -0.039 0.000 0.950 30 S CB 1.017 64.190 63.200 -0.045 0.000 1.056 30 S HN 0.555 nan 8.310 nan 0.000 0.481 31 L N 2.618 123.835 121.223 -0.010 0.000 2.808 31 L HA 0.724 5.065 4.340 0.001 0.000 0.246 31 L C 0.749 177.616 176.870 -0.005 0.000 1.153 31 L CA -0.293 54.545 54.840 -0.003 0.000 0.956 31 L CB -0.500 41.560 42.059 0.002 0.000 1.270 31 L HN 0.581 nan 8.230 nan 0.000 0.528 32 A N 0.996 123.811 122.820 -0.009 0.000 2.511 32 A HA 0.517 4.837 4.320 0.001 0.000 0.242 32 A C 1.080 178.661 177.584 -0.005 0.000 1.069 32 A CA 0.259 52.292 52.037 -0.008 0.000 0.763 32 A CB -0.415 18.578 19.000 -0.011 0.000 1.001 32 A HN 0.476 nan 8.150 nan 0.000 0.498 33 G N 0.973 109.770 108.800 -0.004 0.000 2.138 33 G HA2 0.306 4.267 3.960 0.001 0.000 0.256 33 G HA3 0.306 4.267 3.960 0.001 0.000 0.256 33 G C 0.588 175.487 174.900 -0.002 0.000 1.141 33 G CA 0.650 45.749 45.100 -0.002 0.000 0.967 33 G HN 1.075 nan 8.290 nan 0.000 0.435 34 K N 0.051 120.451 120.400 -0.000 0.000 3.512 34 K HA -0.142 4.178 4.320 0.001 0.000 0.309 34 K C 0.962 177.563 176.600 0.001 0.000 1.350 34 K CA 1.202 57.489 56.287 0.001 0.000 0.960 34 K CB -0.494 32.006 32.500 0.000 0.000 1.290 34 K HN 0.483 nan 8.250 nan 0.000 0.454 35 R N 0.753 121.251 120.500 -0.003 0.000 2.688 35 R HA 0.108 4.448 4.340 0.001 0.000 0.396 35 R C -1.112 175.182 176.300 -0.009 0.000 1.081 35 R CA -0.210 55.887 56.100 -0.006 0.000 1.093 35 R CB 0.731 31.024 30.300 -0.011 0.000 1.338 35 R HN 0.148 nan 8.270 nan 0.000 0.613 36 E N 2.458 122.655 120.200 -0.004 0.000 1.861 36 E HA 0.186 4.536 4.350 0.001 0.000 0.263 36 E C 0.602 177.198 176.600 -0.005 0.000 1.137 36 E CA 0.106 56.503 56.400 -0.005 0.000 0.944 36 E CB 0.350 30.050 29.700 -0.001 0.000 1.092 36 E HN 0.299 nan 8.360 nan 0.000 0.420 37 M N -0.725 118.866 119.600 -0.015 0.000 2.755 37 M HA 0.877 5.358 4.480 0.001 0.000 0.273 37 M C -1.460 174.808 176.300 -0.054 0.000 1.278 37 M CA -1.273 54.017 55.300 -0.017 0.000 0.819 37 M CB 1.847 34.441 32.600 -0.010 0.000 1.694 37 M HN 0.148 nan 8.290 nan 0.000 0.460 38 A N 1.185 123.969 122.820 -0.061 0.000 2.423 38 A HA 0.945 5.266 4.320 0.001 0.000 0.304 38 A C -1.306 176.193 177.584 -0.143 0.000 1.104 38 A CA -0.841 51.087 52.037 -0.181 0.000 0.757 38 A CB 1.573 20.485 19.000 -0.146 0.000 1.313 38 A HN 0.838 nan 8.150 nan 0.000 0.423 39 I N 1.826 122.246 120.570 -0.249 0.000 2.534 39 I HA 0.426 4.596 4.170 0.001 0.000 0.288 39 I C -0.757 175.261 176.117 -0.165 0.000 1.077 39 I CA -0.427 60.793 61.300 -0.133 0.000 1.051 39 I CB 1.927 39.857 38.000 -0.118 0.000 1.234 39 I HN 0.721 nan 8.210 nan 0.000 0.425 40 I N 2.559 123.120 120.570 -0.016 0.000 2.603 40 I HA 0.813 4.984 4.170 0.001 0.000 0.300 40 I C -0.194 175.932 176.117 0.014 0.000 1.017 40 I CA -0.335 60.951 61.300 -0.024 0.000 1.098 40 I CB 2.287 40.301 38.000 0.023 0.000 1.279 40 I HN 0.567 nan 8.210 nan 0.000 0.437 41 T N 0.966 115.476 114.554 -0.074 0.000 2.908 41 T HA 0.700 5.050 4.350 0.001 0.000 0.290 41 T C -0.751 173.842 174.700 -0.179 0.000 1.034 41 T CA -0.517 61.582 62.100 -0.002 0.000 1.010 41 T CB 1.601 70.521 68.868 0.086 0.000 1.068 41 T HN 0.445 nan 8.240 nan 0.000 0.481 42 F N 0.745 120.797 119.950 0.169 0.000 2.541 42 F HA 0.520 5.047 4.527 0.001 0.000 0.331 42 F C 1.857 177.648 175.800 -0.015 0.000 1.057 42 F CA -1.438 56.655 58.000 0.155 0.000 0.975 42 F CB 1.806 40.894 39.000 0.147 0.000 1.246 42 F HN 0.798 nan 8.300 nan 0.000 0.484 43 K N 0.156 120.621 120.400 0.108 0.000 2.283 43 K HA -0.169 4.151 4.320 0.001 0.000 0.202 43 K C 0.759 177.260 176.600 -0.165 0.000 1.048 43 K CA 1.764 57.899 56.287 -0.254 0.000 0.948 43 K CB -0.431 31.992 32.500 -0.127 0.000 0.742 43 K HN 0.660 nan 8.250 nan 0.000 0.458 44 N N 0.520 119.210 118.700 -0.017 0.000 2.521 44 N HA -0.003 4.737 4.740 0.001 0.000 0.188 44 N C 1.066 176.545 175.510 -0.052 0.000 1.146 44 N CA 0.975 54.007 53.050 -0.031 0.000 0.893 44 N CB 0.230 38.718 38.487 0.002 0.000 0.975 44 N HN 0.501 nan 8.380 nan 0.000 0.451 45 G N -1.691 107.069 108.800 -0.067 0.000 2.175 45 G HA2 -0.171 3.789 3.960 0.001 0.000 0.244 45 G HA3 -0.171 3.789 3.960 0.001 0.000 0.244 45 G C 0.170 175.025 174.900 -0.076 0.000 0.982 45 G CA 0.065 45.116 45.100 -0.080 0.000 0.641 45 G HN 0.803 nan 8.290 nan 0.000 0.527 46 A N 0.198 122.996 122.820 -0.037 0.000 2.440 46 A HA 0.700 5.020 4.320 0.001 0.000 0.251 46 A C 0.486 177.932 177.584 -0.230 0.000 1.089 46 A CA 1.228 53.159 52.037 -0.177 0.000 0.779 46 A CB 0.540 19.484 19.000 -0.092 0.000 1.022 46 A HN 0.778 nan 8.150 nan 0.000 0.492 47 T N 2.147 116.340 114.554 -0.602 0.000 2.861 47 T HA 0.674 5.025 4.350 0.001 0.000 0.287 47 T C -1.098 173.124 174.700 -0.796 0.000 1.003 47 T CA 0.059 61.888 62.100 -0.452 0.000 0.977 47 T CB 0.524 69.250 68.868 -0.237 0.000 0.996 47 T HN 0.397 nan 8.240 nan 0.000 0.448 48 F N 1.494 121.481 119.950 0.063 0.000 2.599 48 F HA 0.545 5.073 4.527 0.001 0.000 0.311 48 F C -0.027 175.816 175.800 0.071 0.000 1.076 48 F CA -1.171 56.883 58.000 0.090 0.000 0.937 48 F CB 2.046 41.123 39.000 0.128 0.000 1.282 48 F HN 0.472 nan 8.300 nan 0.000 0.460 49 Q N 0.464 120.434 119.800 0.283 0.000 2.348 49 Q HA 0.827 5.167 4.340 0.001 0.000 0.271 49 Q C -1.875 174.238 176.000 0.188 0.000 1.067 49 Q CA -1.104 54.801 55.803 0.171 0.000 0.839 49 Q CB 2.513 31.326 28.738 0.124 0.000 1.354 49 Q HN 0.456 nan 8.270 nan 0.000 0.447 50 V N 2.280 122.270 119.914 0.127 0.000 2.350 50 V HA 0.181 4.301 4.120 0.001 0.000 0.276 50 V C -0.104 176.047 176.094 0.095 0.000 1.028 50 V CA -0.586 61.789 62.300 0.124 0.000 0.860 50 V CB 0.845 32.724 31.823 0.093 0.000 0.990 50 V HN 0.805 nan 8.190 nan 0.000 0.453 51 E N 2.715 122.991 120.200 0.127 0.000 2.415 51 E HA 0.149 4.500 4.350 0.001 0.000 0.262 51 E C -0.259 176.375 176.600 0.058 0.000 1.038 51 E CA -0.400 56.069 56.400 0.116 0.000 0.921 51 E CB 0.898 30.725 29.700 0.212 0.000 0.950 51 E HN 0.496 nan 8.360 nan 0.000 0.438 52 V N 4.967 124.914 119.914 0.055 0.000 2.625 52 V HA -0.060 4.060 4.120 0.001 0.000 0.305 52 V C -1.931 174.205 176.094 0.071 0.000 1.055 52 V CA -0.762 61.561 62.300 0.039 0.000 1.209 52 V CB -0.358 31.486 31.823 0.035 0.000 0.877 52 V HN 0.623 nan 8.190 nan 0.000 0.489 53 P HA 0.389 nan 4.420 nan 0.000 0.268 53 P C 0.293 177.679 177.300 0.143 0.000 1.204 53 P CA 0.514 63.611 63.100 -0.004 0.000 0.768 53 P CB 0.847 32.510 31.700 -0.061 0.000 0.842 54 G N 0.274 109.263 108.800 0.314 0.000 2.731 54 G HA2 0.347 4.307 3.960 0.001 0.000 0.309 54 G HA3 0.347 4.307 3.960 0.001 0.000 0.309 54 G C 0.399 175.352 174.900 0.088 0.000 1.273 54 G CA -0.126 45.054 45.100 0.133 0.000 0.798 54 G HN 0.333 nan 8.290 nan 0.000 0.509 55 S N -0.396 115.300 115.700 -0.007 0.000 2.603 55 S HA -0.054 4.416 4.470 0.001 0.000 0.220 55 S C 1.746 176.289 174.600 -0.096 0.000 0.967 55 S CA 1.282 59.464 58.200 -0.029 0.000 0.920 55 S CB 0.098 63.281 63.200 -0.027 0.000 0.773 55 S HN 0.693 nan 8.310 nan 0.000 0.529 56 Q N 1.099 120.770 119.800 -0.215 0.000 2.435 56 Q HA 0.007 4.348 4.340 0.001 0.000 0.207 56 Q C -0.539 175.192 176.000 -0.448 0.000 0.956 56 Q CA 0.744 56.330 55.803 -0.363 0.000 0.917 56 Q CB -0.609 27.827 28.738 -0.504 0.000 0.997 56 Q HN 0.769 nan 8.270 nan 0.000 0.497 57 H N 1.315 120.332 119.070 -0.087 0.000 2.457 57 H HA 0.461 5.018 4.556 0.001 0.000 0.335 57 H C 0.254 175.571 175.328 -0.019 0.000 1.115 57 H CA -0.876 55.138 56.048 -0.057 0.000 1.219 57 H CB 1.359 31.096 29.762 -0.043 0.000 1.471 57 H HN 0.207 nan 8.280 nan 0.000 0.491 58 I N -1.034 119.606 120.570 0.117 0.000 3.021 58 I HA 0.162 4.332 4.170 0.001 0.000 0.303 58 I C 0.477 176.642 176.117 0.079 0.000 1.044 58 I CA -0.629 60.719 61.300 0.080 0.000 1.266 58 I CB 0.847 38.889 38.000 0.071 0.000 1.447 58 I HN 0.444 nan 8.210 nan 0.000 0.593 59 D N 1.452 121.885 120.400 0.055 0.000 2.104 59 D HA -0.189 4.451 4.640 0.001 0.000 0.194 59 D C 2.368 178.693 176.300 0.043 0.000 0.994 59 D CA 2.192 56.218 54.000 0.043 0.000 0.830 59 D CB -0.304 40.515 40.800 0.032 0.000 0.959 59 D HN 0.805 nan 8.370 nan 0.000 0.452 60 S N 0.277 116.007 115.700 0.049 0.000 2.420 60 S HA -0.228 4.243 4.470 0.001 0.000 0.237 60 S C 1.785 176.418 174.600 0.055 0.000 1.023 60 S CA 0.985 59.215 58.200 0.050 0.000 0.991 60 S CB -0.443 62.791 63.200 0.057 0.000 0.792 60 S HN 0.341 nan 8.310 nan 0.000 0.488 61 Q N 0.209 120.051 119.800 0.069 0.000 2.378 61 Q HA 0.095 4.435 4.340 0.001 0.000 0.205 61 Q C 1.752 177.757 176.000 0.007 0.000 0.954 61 Q CA 0.437 56.281 55.803 0.068 0.000 0.901 61 Q CB 0.016 28.832 28.738 0.130 0.000 0.981 61 Q HN 0.342 nan 8.270 nan 0.000 0.483 62 K N 1.572 121.974 120.400 0.003 0.000 2.002 62 K HA -0.174 4.146 4.320 0.001 0.000 0.209 62 K C 1.915 178.502 176.600 -0.023 0.000 1.048 62 K CA 1.600 57.870 56.287 -0.029 0.000 0.930 62 K CB -0.318 32.178 32.500 -0.007 0.000 0.714 62 K HN 0.324 nan 8.250 nan 0.000 0.438 63 K N 0.177 120.577 120.400 -0.001 0.000 2.148 63 K HA 0.048 4.368 4.320 0.001 0.000 0.204 63 K C 2.081 178.684 176.600 0.005 0.000 1.050 63 K CA 1.321 57.610 56.287 0.003 0.000 0.942 63 K CB -0.219 32.287 32.500 0.010 0.000 0.724 63 K HN -0.001 nan 8.250 nan 0.000 0.446 64 A N 1.929 124.755 122.820 0.010 0.000 1.930 64 A HA -0.011 4.309 4.320 0.001 0.000 0.217 64 A C 2.155 179.746 177.584 0.011 0.000 1.175 64 A CA 0.971 53.019 52.037 0.019 0.000 0.627 64 A CB -0.538 18.484 19.000 0.037 0.000 0.815 64 A HN 0.296 nan 8.150 nan 0.000 0.443 65 I N -0.066 120.493 120.570 -0.018 0.000 2.208 65 I HA -0.261 3.910 4.170 0.001 0.000 0.245 65 I C 2.411 178.523 176.117 -0.007 0.000 1.097 65 I CA 1.392 62.670 61.300 -0.037 0.000 1.363 65 I CB -0.292 37.627 38.000 -0.135 0.000 1.051 65 I HN 0.300 nan 8.210 nan 0.000 0.413 66 E N 0.435 120.631 120.200 -0.008 0.000 2.077 66 E HA -0.241 4.109 4.350 0.001 0.000 0.193 66 E C 2.154 178.765 176.600 0.018 0.000 0.989 66 E CA 0.997 57.401 56.400 0.007 0.000 0.800 66 E CB -0.439 29.262 29.700 0.003 0.000 0.746 66 E HN 0.467 nan 8.360 nan 0.000 0.452 67 R N 0.235 120.744 120.500 0.016 0.000 2.120 67 R HA -0.103 4.238 4.340 0.001 0.000 0.234 67 R C 2.248 178.563 176.300 0.026 0.000 1.123 67 R CA 1.356 57.467 56.100 0.018 0.000 0.975 67 R CB -0.135 30.174 30.300 0.016 0.000 0.866 67 R HN 0.059 nan 8.270 nan 0.000 0.446 68 M N 1.041 120.662 119.600 0.035 0.000 2.175 68 M HA -0.068 4.412 4.480 0.001 0.000 0.264 68 M C 1.514 177.859 176.300 0.075 0.000 1.063 68 M CA 1.773 57.104 55.300 0.051 0.000 1.119 68 M CB 0.123 32.757 32.600 0.058 0.000 1.377 68 M HN -0.009 nan 8.290 nan 0.000 0.415 69 K N -0.206 120.243 120.400 0.082 0.000 2.148 69 K HA -0.126 4.194 4.320 0.001 0.000 0.204 69 K C 1.536 178.186 176.600 0.083 0.000 1.050 69 K CA 1.338 57.704 56.287 0.133 0.000 0.942 69 K CB -0.294 32.282 32.500 0.127 0.000 0.724 69 K HN 0.369 nan 8.250 nan 0.000 0.446 70 D N 0.324 120.746 120.400 0.036 0.000 2.097 70 D HA -0.106 4.535 4.640 0.001 0.000 0.197 70 D C 1.884 178.167 176.300 -0.028 0.000 0.984 70 D CA 1.326 55.323 54.000 -0.005 0.000 0.826 70 D CB -0.340 40.459 40.800 -0.002 0.000 0.973 70 D HN 0.087 nan 8.370 nan 0.000 0.460 71 T N 1.186 115.740 114.554 -0.000 0.000 2.708 71 T HA -0.050 4.300 4.350 0.001 0.000 0.266 71 T C 2.217 176.915 174.700 -0.003 0.000 1.037 71 T CA 0.568 62.667 62.100 -0.001 0.000 1.146 71 T CB -0.244 68.635 68.868 0.017 0.000 0.865 71 T HN 0.096 nan 8.240 nan 0.000 0.435 72 L N 0.542 121.785 121.223 0.034 0.000 2.093 72 L HA -0.013 4.327 4.340 0.001 0.000 0.208 72 L C 2.823 179.623 176.870 -0.117 0.000 1.085 72 L CA 1.101 55.983 54.840 0.070 0.000 0.755 72 L CB -0.482 41.714 42.059 0.228 0.000 0.904 72 L HN 0.177 nan 8.230 nan 0.000 0.435 73 R N 0.520 120.781 120.500 -0.397 0.000 2.081 73 R HA -0.209 4.131 4.340 0.001 0.000 0.235 73 R C 2.207 178.309 176.300 -0.330 0.000 1.131 73 R CA 1.812 57.391 56.100 -0.869 0.000 0.960 73 R CB -0.191 29.695 30.300 -0.689 0.000 0.856 73 R HN 0.225 nan 8.270 nan 0.000 0.436 74 I N 0.585 121.050 120.570 -0.174 0.000 2.852 74 I HA 0.045 4.216 4.170 0.001 0.000 0.264 74 I C 2.053 178.128 176.117 -0.069 0.000 1.179 74 I CA 0.905 62.144 61.300 -0.101 0.000 1.480 74 I CB 0.123 38.078 38.000 -0.074 0.000 1.111 74 I HN 0.271 nan 8.210 nan 0.000 0.441 75 A N -0.019 122.778 122.820 -0.039 0.000 1.908 75 A HA -0.308 4.012 4.320 0.001 0.000 0.218 75 A C 2.334 179.913 177.584 -0.009 0.000 1.181 75 A CA 2.080 54.113 52.037 -0.007 0.000 0.627 75 A CB -1.276 17.744 19.000 0.035 0.000 0.818 75 A HN 0.589 nan 8.150 nan 0.000 0.445 76 Y N 0.490 120.734 120.300 -0.092 0.000 2.097 76 Y HA -0.186 4.364 4.550 0.001 0.000 0.282 76 Y C 1.908 177.759 175.900 -0.081 0.000 1.152 76 Y CA 2.014 60.065 58.100 -0.082 0.000 1.136 76 Y CB -0.455 37.949 38.460 -0.094 0.000 0.975 76 Y HN 0.197 nan 8.280 nan 0.000 0.498 77 L N -0.985 120.053 121.223 -0.308 0.000 2.141 77 L HA -0.172 4.169 4.340 0.001 0.000 0.209 77 L C 2.398 179.099 176.870 -0.281 0.000 1.094 77 L CA 1.796 56.418 54.840 -0.364 0.000 0.763 77 L CB -0.622 41.359 42.059 -0.129 0.000 0.908 77 L HN 0.225 nan 8.230 nan 0.000 0.437 78 T N -1.172 113.270 114.554 -0.187 0.000 3.100 78 T HA -0.023 4.327 4.350 0.001 0.000 0.253 78 T C 0.596 175.222 174.700 -0.122 0.000 1.118 78 T CA 0.144 62.169 62.100 -0.125 0.000 1.058 78 T CB -0.098 68.723 68.868 -0.079 0.000 0.953 78 T HN 0.382 nan 8.240 nan 0.000 0.515 79 E N -0.048 120.049 120.200 -0.172 0.000 2.722 79 E HA -0.200 4.150 4.350 0.001 0.000 0.265 79 E C 0.153 176.730 176.600 -0.038 0.000 1.081 79 E CA 0.016 56.344 56.400 -0.119 0.000 0.781 79 E CB -1.710 27.923 29.700 -0.112 0.000 1.372 79 E HN 0.613 nan 8.360 nan 0.000 0.423 80 A N 1.407 124.213 122.820 -0.023 0.000 2.445 80 A HA 0.180 4.500 4.320 0.001 0.000 0.242 80 A C 0.476 178.088 177.584 0.046 0.000 1.075 80 A CA 0.179 52.221 52.037 0.008 0.000 0.777 80 A CB 0.494 19.498 19.000 0.007 0.000 1.013 80 A HN 0.216 nan 8.150 nan 0.000 0.493 81 K N 2.416 122.843 120.400 0.045 0.000 2.349 81 K HA 0.370 4.691 4.320 0.001 0.000 0.288 81 K C -0.935 175.709 176.600 0.073 0.000 1.058 81 K CA -0.306 56.021 56.287 0.067 0.000 0.953 81 K CB 0.356 32.882 32.500 0.043 0.000 0.997 81 K HN 0.412 nan 8.250 nan 0.000 0.477 82 V N 5.343 125.330 119.914 0.121 0.000 2.432 82 V HA 0.005 4.125 4.120 0.001 0.000 0.271 82 V C 1.387 177.492 176.094 0.019 0.000 1.046 82 V CA -0.097 62.261 62.300 0.097 0.000 0.945 82 V CB 1.041 32.991 31.823 0.212 0.000 0.992 82 V HN 0.957 nan 8.190 nan 0.000 0.471 83 E N 4.611 124.808 120.200 -0.005 0.000 2.005 83 E HA 0.006 4.356 4.350 0.001 0.000 0.191 83 E C 0.364 176.924 176.600 -0.066 0.000 0.987 83 E CA 0.941 57.323 56.400 -0.029 0.000 0.814 83 E CB 0.379 30.066 29.700 -0.022 0.000 0.772 83 E HN 0.643 nan 8.360 nan 0.000 0.453 84 K N -0.236 120.121 120.400 -0.071 0.000 2.443 84 K HA 0.531 4.851 4.320 0.001 0.000 0.251 84 K C -1.107 175.421 176.600 -0.121 0.000 0.972 84 K CA -0.611 55.618 56.287 -0.098 0.000 0.833 84 K CB 2.258 34.713 32.500 -0.075 0.000 1.317 84 K HN 0.012 nan 8.250 nan 0.000 0.441 85 L N 1.150 122.276 121.223 -0.161 0.000 2.385 85 L HA 0.460 4.800 4.340 0.001 0.000 0.273 85 L C -0.923 175.858 176.870 -0.148 0.000 0.990 85 L CA -1.028 53.691 54.840 -0.202 0.000 0.821 85 L CB 1.966 43.767 42.059 -0.429 0.000 1.279 85 L HN 0.694 nan 8.230 nan 0.000 0.412 86 c N 5.065 123.566 118.600 -0.164 0.000 2.307 86 c HA 0.800 5.371 4.570 0.001 0.000 0.340 86 c C 0.032 173.975 174.090 -0.244 0.000 1.275 86 c CA -0.370 55.843 56.329 -0.195 0.000 1.811 86 c CB 0.272 42.635 42.510 -0.244 0.000 2.372 86 c HN 0.616 nan 8.230 nan 0.000 0.531 87 V N 4.570 124.382 119.914 -0.170 0.000 3.007 87 V HA 0.674 4.794 4.120 0.001 0.000 0.311 87 V C -0.912 175.100 176.094 -0.137 0.000 1.120 87 V CA -0.878 61.374 62.300 -0.079 0.000 0.980 87 V CB 1.658 33.664 31.823 0.304 0.000 1.033 87 V HN 0.934 nan 8.190 nan 0.000 0.429 88 W N 3.638 124.992 121.300 0.090 0.000 2.356 88 W HA 0.299 4.959 4.660 0.001 0.000 0.311 88 W C 0.619 177.111 176.519 -0.044 0.000 1.328 88 W CA 0.062 57.427 57.345 0.033 0.000 1.251 88 W CB 0.987 30.451 29.460 0.006 0.000 1.280 88 W HN 1.034 nan 8.180 nan 0.000 0.524 89 N N 1.176 119.923 118.700 0.079 0.000 2.270 89 N HA -0.149 4.591 4.740 0.001 0.000 0.198 89 N C 0.382 175.753 175.510 -0.231 0.000 1.117 89 N CA 0.071 52.925 53.050 -0.326 0.000 0.845 89 N CB -0.496 37.982 38.487 -0.016 0.000 0.980 89 N HN 0.237 nan 8.380 nan 0.000 0.486 90 N N 0.409 119.088 118.700 -0.034 0.000 2.313 90 N HA 0.023 4.764 4.740 0.001 0.000 0.207 90 N C -0.580 174.904 175.510 -0.043 0.000 1.141 90 N CA 0.041 53.076 53.050 -0.024 0.000 0.830 90 N CB 0.226 38.724 38.487 0.018 0.000 1.008 90 N HN 0.150 nan 8.380 nan 0.000 0.481 91 K N -0.467 119.887 120.400 -0.078 0.000 2.477 91 K HA 0.451 4.771 4.320 0.001 0.000 0.255 91 K C -1.041 175.550 176.600 -0.015 0.000 0.952 91 K CA -0.524 55.748 56.287 -0.024 0.000 0.826 91 K CB 1.994 34.517 32.500 0.038 0.000 1.331 91 K HN -0.121 nan 8.250 nan 0.000 0.437 92 T N 3.187 117.764 114.554 0.039 0.000 2.840 92 T HA 0.360 4.710 4.350 0.001 0.000 0.287 92 T C -2.230 172.509 174.700 0.065 0.000 0.991 92 T CA -1.229 60.920 62.100 0.081 0.000 0.964 92 T CB 1.503 70.406 68.868 0.058 0.000 0.954 92 T HN 0.416 nan 8.240 nan 0.000 0.438 93 P HA 0.244 nan 4.420 nan 0.000 0.274 93 P C -0.406 177.035 177.300 0.234 0.000 1.260 93 P CA -0.521 62.652 63.100 0.122 0.000 0.793 93 P CB 0.399 32.115 31.700 0.027 0.000 1.048 94 H N -0.884 118.241 119.070 0.090 0.000 3.001 94 H HA 0.315 4.872 4.556 0.001 0.000 0.334 94 H C 0.380 175.905 175.328 0.329 0.000 1.034 94 H CA 0.392 56.584 56.048 0.240 0.000 1.420 94 H CB -0.304 29.653 29.762 0.326 0.000 1.405 94 H HN 0.463 nan 8.280 nan 0.000 0.593 95 A N 4.633 127.707 122.820 0.423 0.000 2.276 95 A HA 0.391 4.711 4.320 0.001 0.000 0.316 95 A C 0.142 177.986 177.584 0.434 0.000 1.229 95 A CA -0.745 51.549 52.037 0.428 0.000 0.851 95 A CB 0.142 19.395 19.000 0.422 0.000 1.165 95 A HN 0.726 nan 8.150 nan 0.000 0.513 96 I N 2.401 123.156 120.570 0.308 0.000 2.598 96 I HA 0.128 4.298 4.170 0.001 0.000 0.284 96 I C 1.319 177.484 176.117 0.080 0.000 1.140 96 I CA 0.250 61.624 61.300 0.123 0.000 1.420 96 I CB 1.352 39.409 38.000 0.094 0.000 1.387 96 I HN 0.799 nan 8.210 nan 0.000 0.553 97 A N 5.435 128.079 122.820 -0.293 0.000 2.013 97 A HA 0.693 5.014 4.320 0.001 0.000 0.204 97 A C 0.804 178.235 177.584 -0.255 0.000 1.262 97 A CA 0.685 52.419 52.037 -0.505 0.000 0.800 97 A CB 0.300 18.476 19.000 -1.374 0.000 0.909 97 A HN 0.745 nan 8.150 nan 0.000 0.472 98 A N -0.887 121.799 122.820 -0.223 0.000 2.594 98 A HA 0.704 5.025 4.320 0.001 0.000 0.295 98 A C -1.187 176.336 177.584 -0.103 0.000 1.071 98 A CA -0.297 51.661 52.037 -0.132 0.000 0.685 98 A CB 0.852 19.770 19.000 -0.138 0.000 1.285 98 A HN 0.681 nan 8.150 nan 0.000 0.405 99 I N 0.878 121.412 120.570 -0.060 0.000 2.730 99 I HA 0.745 4.916 4.170 0.001 0.000 0.298 99 I C -0.484 175.614 176.117 -0.031 0.000 1.089 99 I CA -0.427 60.845 61.300 -0.046 0.000 1.041 99 I CB 2.340 40.332 38.000 -0.012 0.000 1.235 99 I HN 0.881 nan 8.210 nan 0.000 0.423 100 S N 6.929 122.611 115.700 -0.030 0.000 2.557 100 S HA 0.683 5.154 4.470 0.001 0.000 0.291 100 S C -0.947 173.650 174.600 -0.006 0.000 1.116 100 S CA -0.886 57.303 58.200 -0.018 0.000 0.992 100 S CB 1.707 64.892 63.200 -0.026 0.000 1.028 100 S HN 0.618 nan 8.310 nan 0.000 0.484 101 M N 2.776 122.377 119.600 0.003 0.000 2.311 101 M HA 0.803 5.284 4.480 0.001 0.000 0.325 101 M C -0.272 176.031 176.300 0.005 0.000 1.061 101 M CA -0.384 54.923 55.300 0.011 0.000 0.957 101 M CB 2.059 34.670 32.600 0.018 0.000 1.646 101 M HN 1.047 nan 8.290 nan 0.000 0.434 102 A N 2.796 125.620 122.820 0.006 0.000 2.599 102 A HA 0.802 5.123 4.320 0.001 0.000 0.290 102 A C -1.657 175.930 177.584 0.006 0.000 1.101 102 A CA -0.807 51.232 52.037 0.003 0.000 0.674 102 A CB 1.651 20.650 19.000 -0.002 0.000 1.277 102 A HN 0.727 nan 8.150 nan 0.000 0.419 103 N N 0.000 118.702 118.700 0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.053 53.050 0.005 0.000 0.885 103 N CB 0.000 38.490 38.487 0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667