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 1rf2_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 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.103 62.100 0.004 0.000 1.349 1 T CB 0.000 68.874 68.868 0.009 0.000 0.612 2 P HA 0.312 nan 4.420 nan 0.000 0.269 2 P C 0.113 177.414 177.300 0.000 0.000 1.215 2 P CA -0.215 62.886 63.100 0.002 0.000 0.780 2 P CB 0.729 32.435 31.700 0.010 0.000 0.898 3 Q N 0.674 120.471 119.800 -0.004 0.000 2.384 3 Q HA 0.064 4.407 4.340 0.004 0.000 0.207 3 Q C 0.123 176.118 176.000 -0.007 0.000 0.904 3 Q CA 0.517 56.317 55.803 -0.005 0.000 0.933 3 Q CB 0.122 28.856 28.738 -0.006 0.000 1.077 3 Q HN 0.714 nan 8.270 nan 0.000 0.522 4 N N -1.811 116.884 118.700 -0.009 0.000 2.927 4 N HA 0.130 4.873 4.740 0.004 0.000 0.248 4 N C -0.025 175.474 175.510 -0.018 0.000 1.443 4 N CA -0.642 52.400 53.050 -0.014 0.000 0.870 4 N CB 0.205 38.683 38.487 -0.016 0.000 1.444 4 N HN -0.107 nan 8.380 nan 0.000 0.519 5 I N -0.454 120.100 120.570 -0.026 0.000 2.394 5 I HA -0.197 3.976 4.170 0.004 0.000 0.251 5 I C 1.006 177.097 176.117 -0.043 0.000 1.136 5 I CA 1.516 62.792 61.300 -0.039 0.000 1.425 5 I CB -0.087 37.883 38.000 -0.050 0.000 1.079 5 I HN 0.720 nan 8.210 nan 0.000 0.425 6 T N 0.516 115.047 114.554 -0.038 0.000 2.737 6 T HA -0.155 4.198 4.350 0.004 0.000 0.265 6 T C 1.437 176.119 174.700 -0.030 0.000 1.038 6 T CA 1.657 63.733 62.100 -0.040 0.000 1.144 6 T CB -0.275 68.572 68.868 -0.036 0.000 0.866 6 T HN 0.382 nan 8.240 nan 0.000 0.434 7 D N 0.927 121.314 120.400 -0.022 0.000 2.144 7 D HA 0.002 4.645 4.640 0.004 0.000 0.200 7 D C 2.042 178.340 176.300 -0.005 0.000 0.978 7 D CA 0.436 54.425 54.000 -0.017 0.000 0.833 7 D CB -0.453 40.338 40.800 -0.016 0.000 0.961 7 D HN 0.245 nan 8.370 nan 0.000 0.470 8 L N 0.068 121.295 121.223 0.007 0.000 2.017 8 L HA -0.192 4.150 4.340 0.004 0.000 0.208 8 L C 2.459 179.387 176.870 0.097 0.000 1.073 8 L CA 1.314 56.185 54.840 0.052 0.000 0.745 8 L CB -0.263 41.817 42.059 0.034 0.000 0.894 8 L HN 0.100 nan 8.230 nan 0.000 0.432 9 c N -0.082 118.526 118.600 0.013 0.000 2.413 9 c HA -0.172 4.401 4.570 0.004 0.000 0.277 9 c C 3.006 177.120 174.090 0.040 0.000 1.265 9 c CA 0.892 57.211 56.329 -0.017 0.000 1.752 9 c CB -1.085 41.369 42.510 -0.092 0.000 1.998 9 c HN 0.695 nan 8.230 nan 0.000 0.489 10 A N -0.392 122.430 122.820 0.004 0.000 2.121 10 A HA -0.119 4.204 4.320 0.004 0.000 0.218 10 A C 1.911 179.457 177.584 -0.063 0.000 1.154 10 A CA 1.274 53.296 52.037 -0.025 0.000 0.679 10 A CB -0.551 18.428 19.000 -0.035 0.000 0.795 10 A HN 0.794 nan 8.150 nan 0.000 0.458 11 E N -1.667 118.492 120.200 -0.068 0.000 2.418 11 E HA -0.049 4.303 4.350 0.004 0.000 0.197 11 E C -0.751 175.553 176.600 -0.493 0.000 1.026 11 E CA 0.315 56.552 56.400 -0.271 0.000 0.862 11 E CB -0.024 29.477 29.700 -0.332 0.000 0.799 11 E HN 0.771 nan 8.360 nan 0.000 0.518 12 Y N -0.402 119.839 120.300 -0.098 0.000 2.429 12 Y HA 0.272 4.825 4.550 0.005 0.000 0.342 12 Y C 0.145 176.025 175.900 -0.034 0.000 1.004 12 Y CA -0.911 57.169 58.100 -0.035 0.000 1.075 12 Y CB 1.062 39.544 38.460 0.036 0.000 1.214 12 Y HN -0.094 nan 8.280 nan 0.000 0.455 13 H N 1.151 120.362 119.070 0.234 0.000 2.690 13 H HA 0.133 4.691 4.556 0.004 0.000 0.365 13 H C -0.032 175.443 175.328 0.245 0.000 1.142 13 H CA 0.477 56.632 56.048 0.178 0.000 1.417 13 H CB 0.283 30.125 29.762 0.134 0.000 1.446 13 H HN 0.747 nan 8.280 nan 0.000 0.599 14 N N -0.471 118.420 118.700 0.319 0.000 2.747 14 N HA -0.200 4.543 4.740 0.004 0.000 0.249 14 N C -0.910 174.723 175.510 0.205 0.000 1.107 14 N CA 0.624 53.820 53.050 0.243 0.000 0.707 14 N CB -0.919 37.733 38.487 0.274 0.000 1.054 14 N HN 0.676 nan 8.380 nan 0.000 0.555 15 T N -2.445 112.158 114.554 0.082 0.000 2.940 15 T HA 0.673 5.026 4.350 0.004 0.000 0.288 15 T C -0.438 174.217 174.700 -0.077 0.000 1.045 15 T CA -0.804 61.248 62.100 -0.081 0.000 1.018 15 T CB 2.777 71.513 68.868 -0.219 0.000 1.151 15 T HN 0.319 nan 8.240 nan 0.000 0.529 16 Q N 0.230 119.956 119.800 -0.122 0.000 2.534 16 Q HA 0.609 4.951 4.340 0.004 0.000 0.290 16 Q C -1.683 174.223 176.000 -0.158 0.000 0.991 16 Q CA -1.210 54.512 55.803 -0.135 0.000 0.783 16 Q CB 1.538 30.177 28.738 -0.166 0.000 1.470 16 Q HN 0.581 nan 8.270 nan 0.000 0.406 17 I N 2.198 122.668 120.570 -0.166 0.000 2.396 17 I HA 0.312 4.485 4.170 0.004 0.000 0.292 17 I C -0.288 175.690 176.117 -0.231 0.000 0.999 17 I CA -0.391 60.821 61.300 -0.146 0.000 1.310 17 I CB 1.021 38.959 38.000 -0.103 0.000 1.404 17 I HN 0.673 nan 8.210 nan 0.000 0.496 18 H N 4.338 123.369 119.070 -0.065 0.000 2.481 18 H HA 0.305 4.863 4.556 0.004 0.000 0.333 18 H C -0.451 174.808 175.328 -0.116 0.000 1.066 18 H CA -0.366 55.650 56.048 -0.053 0.000 1.209 18 H CB 1.669 31.412 29.762 -0.032 0.000 1.445 18 H HN 0.404 nan 8.280 nan 0.000 0.488 19 T N 5.531 120.092 114.554 0.010 0.000 2.733 19 T HA 0.125 4.478 4.350 0.004 0.000 0.294 19 T C 1.203 175.860 174.700 -0.072 0.000 0.956 19 T CA -0.562 61.513 62.100 -0.042 0.000 0.987 19 T CB 0.806 69.654 68.868 -0.033 0.000 0.920 19 T HN 0.276 nan 8.240 nan 0.000 0.470 20 L N 2.201 123.333 121.223 -0.151 0.000 2.349 20 L HA 0.293 4.636 4.340 0.004 0.000 0.200 20 L C 1.108 177.904 176.870 -0.123 0.000 1.064 20 L CA 0.606 55.298 54.840 -0.247 0.000 0.821 20 L CB -1.093 40.598 42.059 -0.613 0.000 1.027 20 L HN 0.644 nan 8.230 nan 0.000 0.476 21 N N 2.160 120.815 118.700 -0.074 0.000 2.699 21 N HA -0.221 4.522 4.740 0.004 0.000 0.256 21 N C -0.352 175.175 175.510 0.029 0.000 0.993 21 N CA 1.041 54.083 53.050 -0.013 0.000 0.759 21 N CB -0.836 37.645 38.487 -0.009 0.000 0.906 21 N HN 0.452 nan 8.380 nan 0.000 0.541 22 D N -0.491 119.953 120.400 0.074 0.000 2.623 22 D HA 0.236 4.879 4.640 0.004 0.000 0.241 22 D C -0.640 175.841 176.300 0.302 0.000 1.241 22 D CA -0.692 53.413 54.000 0.175 0.000 0.788 22 D CB 1.145 42.072 40.800 0.212 0.000 1.413 22 D HN 0.206 nan 8.370 nan 0.000 0.429 23 K N 1.196 121.750 120.400 0.256 0.000 2.180 23 K HA 0.418 4.741 4.320 0.004 0.000 0.251 23 K C 0.118 176.888 176.600 0.284 0.000 1.014 23 K CA -0.497 55.928 56.287 0.231 0.000 0.913 23 K CB 0.712 33.276 32.500 0.107 0.000 1.008 23 K HN 0.373 nan 8.250 nan 0.000 0.490 24 I N 2.431 123.072 120.570 0.118 0.000 2.556 24 I HA -0.035 4.138 4.170 0.004 0.000 0.284 24 I C 0.849 177.031 176.117 0.109 0.000 1.114 24 I CA -0.215 60.999 61.300 -0.143 0.000 1.418 24 I CB 0.310 38.304 38.000 -0.009 0.000 1.394 24 I HN 0.690 nan 8.210 nan 0.000 0.552 25 F N 5.263 125.149 119.950 -0.108 0.000 2.187 25 F HA -0.024 4.506 4.527 0.004 0.000 0.295 25 F C 1.283 177.155 175.800 0.119 0.000 1.091 25 F CA 0.623 58.653 58.000 0.050 0.000 1.308 25 F CB 0.328 39.336 39.000 0.014 0.000 1.030 25 F HN 0.529 nan 8.300 nan 0.000 0.487 26 S N -1.473 114.239 115.700 0.021 0.000 2.546 26 S HA 0.427 4.899 4.470 0.004 0.000 0.274 26 S C -1.590 172.816 174.600 -0.323 0.000 1.121 26 S CA -0.591 57.480 58.200 -0.215 0.000 0.887 26 S CB 1.692 64.854 63.200 -0.064 0.000 1.094 26 S HN 0.220 nan 8.310 nan 0.000 0.474 27 Y N 1.127 121.002 120.300 -0.708 0.000 2.361 27 Y HA 0.644 5.195 4.550 0.002 0.000 0.337 27 Y C -0.961 174.737 175.900 -0.337 0.000 0.965 27 Y CA -0.116 57.662 58.100 -0.537 0.000 1.091 27 Y CB 2.144 40.161 38.460 -0.739 0.000 1.182 27 Y HN 0.886 nan 8.280 nan 0.000 0.450 28 T N 6.464 120.548 114.554 -0.784 0.000 2.861 28 T HA 0.453 4.805 4.350 0.004 0.000 0.287 28 T C -1.396 172.909 174.700 -0.658 0.000 1.003 28 T CA -0.860 60.929 62.100 -0.519 0.000 0.977 28 T CB 1.451 70.142 68.868 -0.295 0.000 0.996 28 T HN 0.723 nan 8.240 nan 0.000 0.448 29 E N 0.548 120.535 120.200 -0.355 0.000 2.383 29 E HA 0.728 5.081 4.350 0.004 0.000 0.275 29 E C -1.298 175.247 176.600 -0.092 0.000 0.918 29 E CA -0.978 55.292 56.400 -0.217 0.000 0.764 29 E CB 2.059 31.705 29.700 -0.090 0.000 1.252 29 E HN 0.419 nan 8.360 nan 0.000 0.449 30 S N 1.578 117.241 115.700 -0.062 0.000 2.536 30 S HA 0.396 4.868 4.470 0.004 0.000 0.287 30 S C -0.246 174.345 174.600 -0.015 0.000 1.101 30 S CA -0.832 57.346 58.200 -0.036 0.000 0.950 30 S CB 1.002 64.177 63.200 -0.042 0.000 1.056 30 S HN 0.658 nan 8.310 nan 0.000 0.481 31 L N 2.644 123.862 121.223 -0.008 0.000 2.728 31 L HA 0.735 5.078 4.340 0.004 0.000 0.238 31 L C 0.738 177.607 176.870 -0.002 0.000 1.143 31 L CA -0.274 54.565 54.840 -0.001 0.000 0.937 31 L CB -0.450 41.612 42.059 0.004 0.000 1.225 31 L HN 0.575 nan 8.230 nan 0.000 0.507 32 A N 0.852 123.668 122.820 -0.007 0.000 2.462 32 A HA 0.555 4.878 4.320 0.004 0.000 0.243 32 A C 0.986 178.568 177.584 -0.004 0.000 1.076 32 A CA 0.229 52.262 52.037 -0.006 0.000 0.773 32 A CB -0.318 18.676 19.000 -0.010 0.000 1.010 32 A HN 0.441 nan 8.150 nan 0.000 0.493 33 G N 1.078 109.876 108.800 -0.002 0.000 2.340 33 G HA2 0.393 4.356 3.960 0.004 0.000 0.245 33 G HA3 0.393 4.356 3.960 0.004 0.000 0.245 33 G C 0.496 175.396 174.900 -0.001 0.000 1.294 33 G CA 0.080 45.179 45.100 -0.000 0.000 0.896 33 G HN 0.930 nan 8.290 nan 0.000 0.522 34 K N 0.566 120.967 120.400 0.002 0.000 3.472 34 K HA -0.151 4.171 4.320 0.004 0.000 0.315 34 K C 0.675 177.277 176.600 0.002 0.000 1.320 34 K CA 1.119 57.407 56.287 0.002 0.000 0.962 34 K CB -0.940 31.560 32.500 -0.000 0.000 1.251 34 K HN 0.611 nan 8.250 nan 0.000 0.443 35 R N 0.838 121.338 120.500 -0.000 0.000 2.734 35 R HA 0.127 4.470 4.340 0.004 0.000 0.395 35 R C -0.733 175.564 176.300 -0.005 0.000 1.096 35 R CA -0.253 55.845 56.100 -0.004 0.000 1.071 35 R CB 0.464 30.758 30.300 -0.010 0.000 1.348 35 R HN 0.148 nan 8.270 nan 0.000 0.600 36 E N 2.451 122.653 120.200 0.003 0.000 1.814 36 E HA 0.181 4.533 4.350 0.004 0.000 0.264 36 E C 0.560 177.164 176.600 0.005 0.000 1.179 36 E CA 0.142 56.544 56.400 0.003 0.000 0.972 36 E CB 0.340 30.045 29.700 0.009 0.000 1.077 36 E HN 0.290 nan 8.360 nan 0.000 0.417 37 M N -0.599 118.996 119.600 -0.009 0.000 2.683 37 M HA 0.867 5.350 4.480 0.004 0.000 0.274 37 M C -1.512 174.757 176.300 -0.053 0.000 1.272 37 M CA -1.262 54.031 55.300 -0.011 0.000 0.833 37 M CB 1.885 34.482 32.600 -0.005 0.000 1.708 37 M HN 0.154 nan 8.290 nan 0.000 0.463 38 A N 1.405 124.187 122.820 -0.062 0.000 2.413 38 A HA 0.938 5.260 4.320 0.004 0.000 0.307 38 A C -1.280 176.219 177.584 -0.141 0.000 1.087 38 A CA -0.830 51.102 52.037 -0.176 0.000 0.750 38 A CB 1.426 20.342 19.000 -0.140 0.000 1.296 38 A HN 0.832 nan 8.150 nan 0.000 0.423 39 I N 2.242 122.666 120.570 -0.242 0.000 2.533 39 I HA 0.467 4.640 4.170 0.004 0.000 0.290 39 I C -0.552 175.454 176.117 -0.185 0.000 1.056 39 I CA -0.472 60.742 61.300 -0.143 0.000 1.057 39 I CB 1.902 39.826 38.000 -0.127 0.000 1.240 39 I HN 0.721 nan 8.210 nan 0.000 0.423 40 I N 2.219 122.763 120.570 -0.042 0.000 2.693 40 I HA 0.858 5.031 4.170 0.004 0.000 0.303 40 I C -0.229 175.876 176.117 -0.021 0.000 1.025 40 I CA -0.371 60.901 61.300 -0.047 0.000 1.086 40 I CB 2.334 40.342 38.000 0.014 0.000 1.268 40 I HN 0.606 nan 8.210 nan 0.000 0.440 41 T N 0.401 114.900 114.554 -0.093 0.000 2.901 41 T HA 0.700 5.052 4.350 0.004 0.000 0.293 41 T C -0.915 173.671 174.700 -0.190 0.000 1.084 41 T CA -0.544 61.536 62.100 -0.033 0.000 1.008 41 T CB 1.710 70.599 68.868 0.036 0.000 1.170 41 T HN 0.466 nan 8.240 nan 0.000 0.509 42 F N 0.548 120.587 119.950 0.147 0.000 2.575 42 F HA 0.586 5.116 4.527 0.004 0.000 0.330 42 F C 1.797 177.582 175.800 -0.025 0.000 1.056 42 F CA -1.333 56.758 58.000 0.151 0.000 0.964 42 F CB 1.984 41.071 39.000 0.146 0.000 1.258 42 F HN 0.733 nan 8.300 nan 0.000 0.484 43 K N 0.875 121.351 120.400 0.126 0.000 2.152 43 K HA -0.208 4.115 4.320 0.004 0.000 0.206 43 K C 1.217 177.718 176.600 -0.164 0.000 1.048 43 K CA 1.954 58.099 56.287 -0.238 0.000 0.933 43 K CB -0.242 32.233 32.500 -0.042 0.000 0.721 43 K HN 0.751 nan 8.250 nan 0.000 0.447 44 N N -0.272 118.424 118.700 -0.005 0.000 2.571 44 N HA -0.034 4.709 4.740 0.004 0.000 0.189 44 N C 1.088 176.571 175.510 -0.044 0.000 1.154 44 N CA 1.236 54.274 53.050 -0.020 0.000 0.907 44 N CB 0.103 38.601 38.487 0.018 0.000 0.977 44 N HN 0.403 nan 8.380 nan 0.000 0.449 45 G N -1.442 107.322 108.800 -0.061 0.000 2.213 45 G HA2 -0.201 3.762 3.960 0.004 0.000 0.236 45 G HA3 -0.201 3.762 3.960 0.004 0.000 0.236 45 G C 0.258 175.107 174.900 -0.085 0.000 0.991 45 G CA 0.127 45.175 45.100 -0.086 0.000 0.629 45 G HN 0.820 nan 8.290 nan 0.000 0.517 46 A N 0.415 123.210 122.820 -0.042 0.000 2.540 46 A HA 0.578 4.901 4.320 0.004 0.000 0.239 46 A C 0.574 177.998 177.584 -0.266 0.000 1.061 46 A CA 1.661 53.584 52.037 -0.191 0.000 0.758 46 A CB 0.241 19.201 19.000 -0.066 0.000 0.991 46 A HN 0.888 nan 8.150 nan 0.000 0.502 47 T N 2.377 116.528 114.554 -0.671 0.000 2.861 47 T HA 0.666 5.018 4.350 0.004 0.000 0.287 47 T C -1.041 173.126 174.700 -0.889 0.000 1.003 47 T CA 0.029 61.819 62.100 -0.516 0.000 0.977 47 T CB 0.568 69.260 68.868 -0.294 0.000 0.996 47 T HN 0.393 nan 8.240 nan 0.000 0.448 48 F N 1.576 121.545 119.950 0.032 0.000 2.599 48 F HA 0.555 5.084 4.527 0.004 0.000 0.311 48 F C 0.035 175.864 175.800 0.049 0.000 1.076 48 F CA -1.122 56.916 58.000 0.062 0.000 0.937 48 F CB 2.059 41.126 39.000 0.113 0.000 1.282 48 F HN 0.483 nan 8.300 nan 0.000 0.460 49 Q N 0.300 120.251 119.800 0.252 0.000 2.348 49 Q HA 0.821 5.164 4.340 0.004 0.000 0.271 49 Q C -1.849 174.258 176.000 0.179 0.000 1.067 49 Q CA -1.130 54.766 55.803 0.155 0.000 0.839 49 Q CB 2.480 31.283 28.738 0.108 0.000 1.354 49 Q HN 0.434 nan 8.270 nan 0.000 0.447 50 V N 2.254 122.240 119.914 0.119 0.000 2.348 50 V HA 0.169 4.292 4.120 0.004 0.000 0.270 50 V C 0.032 176.187 176.094 0.102 0.000 1.037 50 V CA -0.484 61.888 62.300 0.119 0.000 0.872 50 V CB 0.716 32.592 31.823 0.088 0.000 1.002 50 V HN 0.779 nan 8.190 nan 0.000 0.464 51 E N 2.612 122.896 120.200 0.140 0.000 2.418 51 E HA 0.156 4.509 4.350 0.004 0.000 0.261 51 E C -0.305 176.367 176.600 0.120 0.000 1.070 51 E CA -0.378 56.102 56.400 0.134 0.000 0.931 51 E CB 1.081 30.889 29.700 0.180 0.000 0.954 51 E HN 0.480 nan 8.360 nan 0.000 0.439 52 V N 4.395 124.365 119.914 0.094 0.000 2.617 52 V HA -0.014 4.109 4.120 0.004 0.000 0.304 52 V C -2.001 174.187 176.094 0.156 0.000 1.040 52 V CA -1.015 61.334 62.300 0.082 0.000 1.149 52 V CB 0.017 31.868 31.823 0.047 0.000 0.914 52 V HN 0.608 nan 8.190 nan 0.000 0.487 53 P HA 0.311 nan 4.420 nan 0.000 0.263 53 P C 0.234 177.660 177.300 0.210 0.000 1.195 53 P CA 0.587 63.809 63.100 0.202 0.000 0.762 53 P CB 0.640 32.375 31.700 0.058 0.000 0.799 54 G N 0.644 109.614 108.800 0.284 0.000 2.870 54 G HA2 0.367 4.330 3.960 0.004 0.000 0.299 54 G HA3 0.367 4.330 3.960 0.004 0.000 0.299 54 G C 0.700 175.578 174.900 -0.036 0.000 1.324 54 G CA -0.211 44.907 45.100 0.029 0.000 0.808 54 G HN 0.318 nan 8.290 nan 0.000 0.535 55 S N -0.472 115.180 115.700 -0.079 0.000 2.481 55 S HA -0.132 4.340 4.470 0.004 0.000 0.231 55 S C 1.862 176.392 174.600 -0.117 0.000 0.996 55 S CA 1.601 59.760 58.200 -0.068 0.000 0.942 55 S CB -0.097 63.071 63.200 -0.053 0.000 0.768 55 S HN 0.691 nan 8.310 nan 0.000 0.520 56 Q N 1.196 120.848 119.800 -0.246 0.000 2.435 56 Q HA -0.005 4.338 4.340 0.004 0.000 0.207 56 Q C -0.341 175.487 176.000 -0.287 0.000 0.956 56 Q CA 0.771 56.389 55.803 -0.307 0.000 0.917 56 Q CB -0.680 27.792 28.738 -0.443 0.000 0.997 56 Q HN 0.770 nan 8.270 nan 0.000 0.497 57 H N 1.284 120.308 119.070 -0.078 0.000 2.467 57 H HA 0.452 5.011 4.556 0.004 0.000 0.331 57 H C 0.273 175.590 175.328 -0.019 0.000 1.120 57 H CA -0.852 55.163 56.048 -0.055 0.000 1.270 57 H CB 1.362 31.098 29.762 -0.044 0.000 1.466 57 H HN 0.251 nan 8.280 nan 0.000 0.504 58 I N -1.003 119.648 120.570 0.135 0.000 2.834 58 I HA 0.208 4.381 4.170 0.004 0.000 0.305 58 I C 0.875 177.037 176.117 0.075 0.000 1.008 58 I CA -0.539 60.812 61.300 0.085 0.000 1.273 58 I CB 1.203 39.248 38.000 0.076 0.000 1.432 58 I HN 0.594 nan 8.210 nan 0.000 0.557 59 D N 1.590 122.021 120.400 0.052 0.000 2.123 59 D HA -0.225 4.418 4.640 0.004 0.000 0.196 59 D C 2.068 178.387 176.300 0.031 0.000 0.992 59 D CA 2.142 56.165 54.000 0.038 0.000 0.833 59 D CB 0.184 41.002 40.800 0.030 0.000 0.954 59 D HN 0.771 nan 8.370 nan 0.000 0.455 60 S N -0.732 114.990 115.700 0.038 0.000 2.442 60 S HA -0.202 4.271 4.470 0.004 0.000 0.236 60 S C 1.821 176.438 174.600 0.027 0.000 1.007 60 S CA 0.705 58.926 58.200 0.034 0.000 0.965 60 S CB -0.407 62.819 63.200 0.043 0.000 0.773 60 S HN 0.402 nan 8.310 nan 0.000 0.504 61 Q N 0.801 120.617 119.800 0.027 0.000 2.378 61 Q HA 0.101 4.444 4.340 0.004 0.000 0.205 61 Q C 1.944 177.907 176.000 -0.061 0.000 0.954 61 Q CA 0.634 56.434 55.803 -0.006 0.000 0.901 61 Q CB -0.105 28.631 28.738 -0.004 0.000 0.981 61 Q HN 0.616 nan 8.270 nan 0.000 0.483 62 K N 1.061 121.436 120.400 -0.041 0.000 2.032 62 K HA -0.154 4.169 4.320 0.004 0.000 0.209 62 K C 1.914 178.491 176.600 -0.038 0.000 1.048 62 K CA 1.235 57.491 56.287 -0.052 0.000 0.927 62 K CB 0.013 32.503 32.500 -0.016 0.000 0.712 62 K HN 0.036 nan 8.250 nan 0.000 0.441 63 K N 0.287 120.677 120.400 -0.016 0.000 2.097 63 K HA -0.100 4.222 4.320 0.004 0.000 0.206 63 K C 2.164 178.758 176.600 -0.009 0.000 1.049 63 K CA 1.189 57.472 56.287 -0.008 0.000 0.933 63 K CB -0.096 32.405 32.500 0.001 0.000 0.717 63 K HN 0.157 nan 8.250 nan 0.000 0.442 64 A N 1.183 123.996 122.820 -0.013 0.000 1.969 64 A HA -0.093 4.230 4.320 0.004 0.000 0.218 64 A C 2.033 179.609 177.584 -0.014 0.000 1.169 64 A CA 1.016 53.050 52.037 -0.007 0.000 0.635 64 A CB -0.418 18.584 19.000 0.003 0.000 0.810 64 A HN 0.153 nan 8.150 nan 0.000 0.445 65 I N -0.264 120.277 120.570 -0.047 0.000 2.179 65 I HA -0.206 3.966 4.170 0.004 0.000 0.242 65 I C 2.395 178.504 176.117 -0.013 0.000 1.088 65 I CA 1.173 62.441 61.300 -0.053 0.000 1.357 65 I CB -0.281 37.635 38.000 -0.139 0.000 1.051 65 I HN 0.267 nan 8.210 nan 0.000 0.409 66 E N 0.589 120.782 120.200 -0.012 0.000 2.077 66 E HA -0.250 4.103 4.350 0.004 0.000 0.193 66 E C 2.142 178.752 176.600 0.017 0.000 0.989 66 E CA 1.050 57.454 56.400 0.007 0.000 0.800 66 E CB -0.457 29.245 29.700 0.004 0.000 0.746 66 E HN 0.436 nan 8.360 nan 0.000 0.452 67 R N 0.232 120.739 120.500 0.012 0.000 2.091 67 R HA -0.146 4.197 4.340 0.004 0.000 0.238 67 R C 2.332 178.647 176.300 0.025 0.000 1.136 67 R CA 1.704 57.813 56.100 0.015 0.000 0.959 67 R CB -0.210 30.097 30.300 0.011 0.000 0.856 67 R HN 0.070 nan 8.270 nan 0.000 0.437 68 M N 1.254 120.871 119.600 0.029 0.000 2.108 68 M HA -0.144 4.338 4.480 0.004 0.000 0.261 68 M C 1.649 177.993 176.300 0.072 0.000 1.066 68 M CA 1.845 57.172 55.300 0.045 0.000 1.107 68 M CB -0.024 32.604 32.600 0.046 0.000 1.356 68 M HN 0.030 nan 8.290 nan 0.000 0.406 69 K N -0.254 120.193 120.400 0.079 0.000 2.097 69 K HA -0.157 4.165 4.320 0.004 0.000 0.206 69 K C 1.639 178.303 176.600 0.106 0.000 1.049 69 K CA 1.511 57.875 56.287 0.129 0.000 0.933 69 K CB -0.375 32.195 32.500 0.118 0.000 0.717 69 K HN 0.366 nan 8.250 nan 0.000 0.442 70 D N 0.218 120.650 120.400 0.054 0.000 2.104 70 D HA -0.131 4.512 4.640 0.004 0.000 0.194 70 D C 1.875 178.175 176.300 0.001 0.000 0.994 70 D CA 1.391 55.401 54.000 0.017 0.000 0.830 70 D CB -0.452 40.355 40.800 0.011 0.000 0.959 70 D HN 0.120 nan 8.370 nan 0.000 0.452 71 T N 0.955 115.521 114.554 0.021 0.000 2.746 71 T HA -0.055 4.297 4.350 0.004 0.000 0.267 71 T C 2.181 176.897 174.700 0.026 0.000 1.039 71 T CA 0.560 62.672 62.100 0.019 0.000 1.142 71 T CB -0.226 68.659 68.868 0.029 0.000 0.866 71 T HN 0.121 nan 8.240 nan 0.000 0.444 72 L N 0.439 121.701 121.223 0.066 0.000 2.093 72 L HA -0.023 4.320 4.340 0.004 0.000 0.208 72 L C 2.837 179.689 176.870 -0.030 0.000 1.085 72 L CA 1.192 56.097 54.840 0.110 0.000 0.755 72 L CB -0.500 41.707 42.059 0.247 0.000 0.904 72 L HN 0.172 nan 8.230 nan 0.000 0.435 73 R N 0.556 120.915 120.500 -0.235 0.000 2.073 73 R HA -0.208 4.135 4.340 0.004 0.000 0.234 73 R C 2.308 178.465 176.300 -0.238 0.000 1.134 73 R CA 1.772 57.508 56.100 -0.607 0.000 0.952 73 R CB -0.259 29.710 30.300 -0.550 0.000 0.850 73 R HN 0.192 nan 8.270 nan 0.000 0.433 74 I N 0.996 121.492 120.570 -0.123 0.000 2.439 74 I HA -0.071 4.102 4.170 0.004 0.000 0.251 74 I C 2.079 178.165 176.117 -0.050 0.000 1.139 74 I CA 1.337 62.592 61.300 -0.075 0.000 1.438 74 I CB -0.218 37.751 38.000 -0.051 0.000 1.085 74 I HN 0.300 nan 8.210 nan 0.000 0.427 75 A N -0.142 122.667 122.820 -0.018 0.000 1.883 75 A HA -0.318 4.005 4.320 0.004 0.000 0.217 75 A C 2.390 179.976 177.584 0.003 0.000 1.186 75 A CA 2.145 54.188 52.037 0.009 0.000 0.624 75 A CB -1.419 17.613 19.000 0.053 0.000 0.822 75 A HN 0.614 nan 8.150 nan 0.000 0.444 76 Y N 0.484 120.730 120.300 -0.090 0.000 2.128 76 Y HA -0.174 4.379 4.550 0.004 0.000 0.284 76 Y C 1.918 177.760 175.900 -0.096 0.000 1.154 76 Y CA 2.032 60.076 58.100 -0.094 0.000 1.149 76 Y CB -0.349 38.038 38.460 -0.122 0.000 0.976 76 Y HN 0.206 nan 8.280 nan 0.000 0.505 77 L N -0.403 120.674 121.223 -0.243 0.000 2.217 77 L HA -0.128 4.215 4.340 0.004 0.000 0.211 77 L C 2.224 178.952 176.870 -0.236 0.000 1.107 77 L CA 1.676 56.348 54.840 -0.280 0.000 0.783 77 L CB -0.717 41.275 42.059 -0.112 0.000 0.919 77 L HN 0.396 nan 8.230 nan 0.000 0.442 78 T N -4.631 109.823 114.554 -0.167 0.000 3.107 78 T HA 0.069 4.422 4.350 0.004 0.000 0.249 78 T C 0.654 175.283 174.700 -0.117 0.000 1.096 78 T CA -0.187 61.843 62.100 -0.117 0.000 1.012 78 T CB -0.005 68.821 68.868 -0.070 0.000 0.977 78 T HN 0.357 nan 8.240 nan 0.000 0.527 79 E N 0.335 120.435 120.200 -0.167 0.000 2.586 79 E HA -0.176 4.177 4.350 0.004 0.000 0.259 79 E C 0.223 176.798 176.600 -0.040 0.000 1.107 79 E CA 0.091 56.417 56.400 -0.123 0.000 0.754 79 E CB -2.078 27.552 29.700 -0.116 0.000 1.335 79 E HN 0.842 nan 8.360 nan 0.000 0.411 80 A N 1.527 124.333 122.820 -0.023 0.000 2.488 80 A HA 0.179 4.501 4.320 0.004 0.000 0.249 80 A C 0.484 178.100 177.584 0.053 0.000 1.083 80 A CA 0.135 52.180 52.037 0.012 0.000 0.768 80 A CB 0.459 19.466 19.000 0.012 0.000 1.017 80 A HN 0.228 nan 8.150 nan 0.000 0.496 81 K N 2.745 123.178 120.400 0.054 0.000 2.416 81 K HA 0.314 4.636 4.320 0.004 0.000 0.283 81 K C -0.705 175.948 176.600 0.088 0.000 1.037 81 K CA -0.213 56.123 56.287 0.081 0.000 0.995 81 K CB 0.288 32.821 32.500 0.054 0.000 0.938 81 K HN 0.437 nan 8.250 nan 0.000 0.475 82 V N 5.124 125.123 119.914 0.142 0.000 2.461 82 V HA 0.012 4.134 4.120 0.004 0.000 0.275 82 V C 1.346 177.459 176.094 0.032 0.000 1.047 82 V CA -0.095 62.274 62.300 0.115 0.000 0.955 82 V CB 1.164 33.127 31.823 0.233 0.000 0.988 82 V HN 0.966 nan 8.190 nan 0.000 0.471 83 E N 4.532 124.734 120.200 0.004 0.000 2.022 83 E HA 0.052 4.405 4.350 0.004 0.000 0.190 83 E C 0.299 176.864 176.600 -0.057 0.000 0.973 83 E CA 0.759 57.145 56.400 -0.022 0.000 0.816 83 E CB 0.408 30.099 29.700 -0.015 0.000 0.781 83 E HN 0.648 nan 8.360 nan 0.000 0.456 84 K N 0.062 120.426 120.400 -0.060 0.000 2.435 84 K HA 0.500 4.823 4.320 0.004 0.000 0.251 84 K C -1.179 175.357 176.600 -0.106 0.000 0.954 84 K CA -0.569 55.668 56.287 -0.084 0.000 0.820 84 K CB 2.338 34.799 32.500 -0.066 0.000 1.292 84 K HN 0.028 nan 8.250 nan 0.000 0.436 85 L N 1.237 122.371 121.223 -0.148 0.000 2.346 85 L HA 0.478 4.821 4.340 0.004 0.000 0.276 85 L C -0.666 176.123 176.870 -0.135 0.000 1.006 85 L CA -1.059 53.670 54.840 -0.184 0.000 0.817 85 L CB 1.883 43.707 42.059 -0.392 0.000 1.272 85 L HN 0.675 nan 8.230 nan 0.000 0.421 86 c N 4.939 123.445 118.600 -0.157 0.000 2.347 86 c HA 0.765 5.338 4.570 0.004 0.000 0.353 86 c C 0.145 174.092 174.090 -0.239 0.000 1.273 86 c CA -0.391 55.819 56.329 -0.197 0.000 1.861 86 c CB 0.000 42.361 42.510 -0.248 0.000 2.420 86 c HN 0.623 nan 8.230 nan 0.000 0.542 87 V N 4.347 124.149 119.914 -0.186 0.000 3.040 87 V HA 0.684 4.807 4.120 0.004 0.000 0.312 87 V C -0.867 175.111 176.094 -0.194 0.000 1.115 87 V CA -0.930 61.310 62.300 -0.101 0.000 0.998 87 V CB 1.662 33.626 31.823 0.235 0.000 1.042 87 V HN 0.924 nan 8.190 nan 0.000 0.433 88 W N 3.604 124.919 121.300 0.025 0.000 2.345 88 W HA 0.346 5.009 4.660 0.004 0.000 0.308 88 W C 0.399 176.850 176.519 -0.114 0.000 1.273 88 W CA -0.161 57.173 57.345 -0.017 0.000 1.243 88 W CB 1.220 30.687 29.460 0.011 0.000 1.260 88 W HN 0.985 nan 8.180 nan 0.000 0.509 89 N N 1.721 120.380 118.700 -0.067 0.000 2.320 89 N HA -0.117 4.626 4.740 0.004 0.000 0.237 89 N C 0.133 175.570 175.510 -0.122 0.000 1.129 89 N CA -0.132 52.619 53.050 -0.498 0.000 0.854 89 N CB -0.661 37.421 38.487 -0.675 0.000 1.083 89 N HN 0.274 nan 8.380 nan 0.000 0.504 90 N N 0.191 118.920 118.700 0.049 0.000 2.279 90 N HA 0.085 4.828 4.740 0.004 0.000 0.226 90 N C -0.592 174.967 175.510 0.082 0.000 1.126 90 N CA -0.080 53.012 53.050 0.070 0.000 0.846 90 N CB 0.397 38.926 38.487 0.070 0.000 1.050 90 N HN -0.024 nan 8.380 nan 0.000 0.502 91 K N -0.374 120.104 120.400 0.131 0.000 2.508 91 K HA 0.457 4.780 4.320 0.004 0.000 0.260 91 K C -1.091 175.648 176.600 0.232 0.000 0.949 91 K CA -0.370 56.003 56.287 0.144 0.000 0.834 91 K CB 1.982 34.567 32.500 0.141 0.000 1.365 91 K HN -0.054 nan 8.250 nan 0.000 0.437 92 T N 3.034 117.680 114.554 0.152 0.000 2.840 92 T HA 0.420 4.773 4.350 0.004 0.000 0.287 92 T C -2.352 172.385 174.700 0.061 0.000 0.991 92 T CA -1.289 60.881 62.100 0.117 0.000 0.964 92 T CB 1.557 70.466 68.868 0.067 0.000 0.954 92 T HN 0.295 nan 8.240 nan 0.000 0.438 93 P HA 0.200 nan 4.420 nan 0.000 0.271 93 P C -0.176 177.241 177.300 0.195 0.000 1.233 93 P CA -0.460 62.644 63.100 0.007 0.000 0.789 93 P CB 0.342 32.001 31.700 -0.068 0.000 0.951 94 H N -0.628 118.501 119.070 0.099 0.000 2.972 94 H HA 0.282 4.840 4.556 0.004 0.000 0.343 94 H C 0.384 175.912 175.328 0.334 0.000 1.054 94 H CA -0.079 56.126 56.048 0.261 0.000 1.412 94 H CB -0.281 29.717 29.762 0.394 0.000 1.385 94 H HN 0.437 nan 8.280 nan 0.000 0.600 95 A N 4.594 127.688 122.820 0.456 0.000 2.276 95 A HA 0.398 4.720 4.320 0.004 0.000 0.316 95 A C 0.301 178.143 177.584 0.431 0.000 1.229 95 A CA -0.707 51.584 52.037 0.423 0.000 0.851 95 A CB 0.111 19.356 19.000 0.410 0.000 1.165 95 A HN 0.688 nan 8.150 nan 0.000 0.513 96 I N 2.438 123.197 120.570 0.315 0.000 2.533 96 I HA 0.167 4.340 4.170 0.004 0.000 0.284 96 I C 1.298 177.503 176.117 0.147 0.000 1.109 96 I CA 0.185 61.578 61.300 0.155 0.000 1.412 96 I CB 1.481 39.547 38.000 0.110 0.000 1.396 96 I HN 0.798 nan 8.210 nan 0.000 0.543 97 A N 5.387 128.100 122.820 -0.179 0.000 2.055 97 A HA 0.717 5.039 4.320 0.004 0.000 0.205 97 A C 0.768 178.206 177.584 -0.242 0.000 1.235 97 A CA 0.688 52.466 52.037 -0.431 0.000 0.822 97 A CB 0.314 18.536 19.000 -1.297 0.000 0.903 97 A HN 0.759 nan 8.150 nan 0.000 0.473 98 A N -1.042 121.658 122.820 -0.199 0.000 2.612 98 A HA 0.671 4.993 4.320 0.004 0.000 0.293 98 A C -1.373 176.153 177.584 -0.096 0.000 1.075 98 A CA -0.236 51.725 52.037 -0.126 0.000 0.680 98 A CB 0.637 19.553 19.000 -0.141 0.000 1.279 98 A HN 0.688 nan 8.150 nan 0.000 0.411 99 I N 0.997 121.533 120.570 -0.056 0.000 2.647 99 I HA 0.702 4.875 4.170 0.004 0.000 0.295 99 I C -0.326 175.774 176.117 -0.028 0.000 1.078 99 I CA -0.358 60.918 61.300 -0.039 0.000 1.048 99 I CB 2.279 40.277 38.000 -0.004 0.000 1.239 99 I HN 0.896 nan 8.210 nan 0.000 0.421 100 S N 7.165 122.849 115.700 -0.027 0.000 2.513 100 S HA 0.738 5.211 4.470 0.004 0.000 0.299 100 S C -0.840 173.758 174.600 -0.002 0.000 1.087 100 S CA -0.882 57.308 58.200 -0.017 0.000 1.012 100 S CB 1.890 65.075 63.200 -0.025 0.000 1.044 100 S HN 0.618 nan 8.310 nan 0.000 0.485 101 M N 2.312 121.915 119.600 0.005 0.000 2.326 101 M HA 0.741 5.224 4.480 0.004 0.000 0.306 101 M C -0.707 175.598 176.300 0.007 0.000 1.054 101 M CA -0.535 54.773 55.300 0.014 0.000 0.922 101 M CB 2.298 34.910 32.600 0.020 0.000 1.632 101 M HN 0.993 nan 8.290 nan 0.000 0.436 102 A N 2.373 125.198 122.820 0.009 0.000 2.547 102 A HA 0.690 5.012 4.320 0.004 0.000 0.297 102 A C -0.832 176.757 177.584 0.009 0.000 1.056 102 A CA -1.033 51.007 52.037 0.005 0.000 0.688 102 A CB 1.125 20.125 19.000 -0.000 0.000 1.282 102 A HN 0.941 nan 8.150 nan 0.000 0.400 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.743 4.740 0.004 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 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