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 1s5e_1_N 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 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.873 68.868 0.008 0.000 0.612 2 P HA 0.334 nan 4.420 nan 0.000 0.271 2 P C 0.059 177.361 177.300 0.003 0.000 1.218 2 P CA -0.324 62.778 63.100 0.003 0.000 0.780 2 P CB 1.036 32.743 31.700 0.011 0.000 0.901 3 Q N 0.772 120.571 119.800 -0.002 0.000 2.282 3 Q HA 0.096 4.436 4.340 0.000 0.000 0.206 3 Q C -0.028 175.969 176.000 -0.004 0.000 0.878 3 Q CA 0.187 55.989 55.803 -0.002 0.000 0.944 3 Q CB 0.219 28.955 28.738 -0.004 0.000 1.100 3 Q HN 0.695 nan 8.270 nan 0.000 0.509 4 N N -1.825 116.871 118.700 -0.006 0.000 3.046 4 N HA 0.125 4.865 4.740 0.000 0.000 0.243 4 N C -0.192 175.310 175.510 -0.014 0.000 1.452 4 N CA -0.659 52.385 53.050 -0.011 0.000 0.882 4 N CB 0.206 38.685 38.487 -0.013 0.000 1.425 4 N HN -0.088 nan 8.380 nan 0.000 0.517 5 I N -0.412 120.144 120.570 -0.022 0.000 2.439 5 I HA -0.141 4.029 4.170 0.000 0.000 0.251 5 I C 0.950 177.044 176.117 -0.039 0.000 1.139 5 I CA 1.296 62.575 61.300 -0.034 0.000 1.438 5 I CB -0.082 37.891 38.000 -0.046 0.000 1.085 5 I HN 0.734 nan 8.210 nan 0.000 0.427 6 T N 0.680 115.213 114.554 -0.035 0.000 2.746 6 T HA -0.165 4.185 4.350 0.000 0.000 0.267 6 T C 1.409 176.092 174.700 -0.028 0.000 1.039 6 T CA 1.719 63.796 62.100 -0.037 0.000 1.142 6 T CB -0.271 68.577 68.868 -0.034 0.000 0.866 6 T HN 0.380 nan 8.240 nan 0.000 0.444 7 D N 0.819 121.207 120.400 -0.020 0.000 2.149 7 D HA 0.023 4.663 4.640 0.000 0.000 0.201 7 D C 2.038 178.335 176.300 -0.004 0.000 0.972 7 D CA 0.361 54.351 54.000 -0.016 0.000 0.835 7 D CB -0.421 40.370 40.800 -0.015 0.000 0.966 7 D HN 0.262 nan 8.370 nan 0.000 0.476 8 L N 0.134 121.364 121.223 0.011 0.000 2.017 8 L HA -0.183 4.157 4.340 0.000 0.000 0.208 8 L C 2.474 179.413 176.870 0.115 0.000 1.073 8 L CA 1.381 56.258 54.840 0.062 0.000 0.745 8 L CB -0.297 41.791 42.059 0.048 0.000 0.894 8 L HN 0.101 nan 8.230 nan 0.000 0.432 9 C N 0.180 119.499 119.300 0.032 0.000 2.413 9 C HA -0.163 4.297 4.460 0.000 0.000 0.276 9 C C 2.982 178.003 174.990 0.050 0.000 1.248 9 C CA 0.924 59.947 59.018 0.008 0.000 1.742 9 C CB -1.182 26.512 27.740 -0.077 0.000 2.017 9 C HN 0.689 nan 8.230 nan 0.000 0.481 10 A N -0.395 122.427 122.820 0.003 0.000 2.216 10 A HA -0.101 4.219 4.320 0.000 0.000 0.214 10 A C 1.895 179.434 177.584 -0.075 0.000 1.160 10 A CA 1.305 53.324 52.037 -0.030 0.000 0.725 10 A CB -0.584 18.393 19.000 -0.038 0.000 0.784 10 A HN 0.822 nan 8.150 nan 0.000 0.472 11 E N -1.717 118.432 120.200 -0.085 0.000 2.427 11 E HA -0.001 4.349 4.350 0.000 0.000 0.196 11 E C -0.706 175.583 176.600 -0.518 0.000 1.028 11 E CA 0.225 56.447 56.400 -0.298 0.000 0.864 11 E CB 0.032 29.503 29.700 -0.381 0.000 0.813 11 E HN 0.775 nan 8.360 nan 0.000 0.514 12 Y N -0.593 119.637 120.300 -0.118 0.000 2.509 12 Y HA 0.301 4.851 4.550 0.000 0.000 0.341 12 Y C 0.119 175.956 175.900 -0.106 0.000 1.038 12 Y CA -0.999 57.059 58.100 -0.069 0.000 1.089 12 Y CB 1.063 39.547 38.460 0.041 0.000 1.241 12 Y HN -0.103 nan 8.280 nan 0.000 0.468 13 H N 0.270 119.496 119.070 0.260 0.000 2.551 13 H HA 0.240 4.796 4.556 0.000 0.000 0.358 13 H C -0.193 175.283 175.328 0.247 0.000 1.151 13 H CA -0.076 56.083 56.048 0.184 0.000 1.374 13 H CB 0.367 30.209 29.762 0.133 0.000 1.473 13 H HN 0.687 nan 8.280 nan 0.000 0.574 14 N N -0.811 118.068 118.700 0.299 0.000 2.776 14 N HA -0.190 4.550 4.740 0.000 0.000 0.249 14 N C -0.948 174.690 175.510 0.213 0.000 1.111 14 N CA 0.792 53.987 53.050 0.241 0.000 0.711 14 N CB -0.959 37.690 38.487 0.269 0.000 1.065 14 N HN 0.722 nan 8.380 nan 0.000 0.556 15 T N -2.441 112.169 114.554 0.093 0.000 2.930 15 T HA 0.678 5.028 4.350 0.000 0.000 0.290 15 T C -0.500 174.157 174.700 -0.072 0.000 1.052 15 T CA -0.843 61.218 62.100 -0.065 0.000 1.017 15 T CB 2.809 71.559 68.868 -0.197 0.000 1.137 15 T HN 0.309 nan 8.240 nan 0.000 0.511 16 Q N 0.498 120.226 119.800 -0.121 0.000 2.511 16 Q HA 0.623 4.963 4.340 0.000 0.000 0.289 16 Q C -1.591 174.302 176.000 -0.179 0.000 1.021 16 Q CA -1.254 54.464 55.803 -0.142 0.000 0.785 16 Q CB 1.497 30.134 28.738 -0.168 0.000 1.472 16 Q HN 0.547 nan 8.270 nan 0.000 0.411 17 I N 2.335 122.797 120.570 -0.179 0.000 2.365 17 I HA 0.292 4.462 4.170 0.000 0.000 0.291 17 I C -0.156 175.813 176.117 -0.247 0.000 1.004 17 I CA -0.282 60.921 61.300 -0.162 0.000 1.311 17 I CB 0.729 38.665 38.000 -0.106 0.000 1.401 17 I HN 0.650 nan 8.210 nan 0.000 0.491 18 H N 4.367 123.409 119.070 -0.046 0.000 2.459 18 H HA 0.330 4.886 4.556 0.000 0.000 0.332 18 H C -0.380 174.876 175.328 -0.120 0.000 1.094 18 H CA -0.323 55.697 56.048 -0.047 0.000 1.224 18 H CB 1.635 31.384 29.762 -0.022 0.000 1.449 18 H HN 0.397 nan 8.280 nan 0.000 0.484 19 T N 5.106 119.669 114.554 0.014 0.000 2.753 19 T HA 0.210 4.560 4.350 0.000 0.000 0.297 19 T C 1.477 176.126 174.700 -0.086 0.000 0.981 19 T CA -0.392 61.680 62.100 -0.046 0.000 0.956 19 T CB 0.617 69.466 68.868 -0.032 0.000 0.936 19 T HN 0.379 nan 8.240 nan 0.000 0.463 20 L N 2.438 123.559 121.223 -0.170 0.000 2.349 20 L HA 0.270 4.610 4.340 0.000 0.000 0.200 20 L C 0.895 177.693 176.870 -0.120 0.000 1.064 20 L CA -0.097 54.586 54.840 -0.261 0.000 0.821 20 L CB -0.134 41.542 42.059 -0.638 0.000 1.027 20 L HN 0.535 nan 8.230 nan 0.000 0.476 21 N N 1.679 120.339 118.700 -0.067 0.000 2.714 21 N HA -0.209 4.531 4.740 0.000 0.000 0.252 21 N C -0.756 174.773 175.510 0.033 0.000 1.014 21 N CA 1.110 54.155 53.050 -0.008 0.000 0.735 21 N CB -1.082 37.400 38.487 -0.008 0.000 0.924 21 N HN 0.420 nan 8.380 nan 0.000 0.540 22 D N -0.524 119.925 120.400 0.082 0.000 2.623 22 D HA 0.246 4.886 4.640 0.000 0.000 0.241 22 D C -0.700 175.775 176.300 0.291 0.000 1.241 22 D CA -0.684 53.420 54.000 0.174 0.000 0.788 22 D CB 1.115 42.042 40.800 0.212 0.000 1.413 22 D HN 0.206 nan 8.370 nan 0.000 0.429 23 K N 1.166 121.712 120.400 0.243 0.000 2.168 23 K HA 0.435 4.755 4.320 0.000 0.000 0.258 23 K C 0.078 176.827 176.600 0.249 0.000 1.010 23 K CA -0.522 55.891 56.287 0.209 0.000 0.929 23 K CB 0.759 33.321 32.500 0.103 0.000 0.998 23 K HN 0.377 nan 8.250 nan 0.000 0.479 24 I N 2.630 123.247 120.570 0.078 0.000 2.556 24 I HA -0.051 4.119 4.170 0.000 0.000 0.284 24 I C 0.844 177.021 176.117 0.101 0.000 1.114 24 I CA -0.174 61.002 61.300 -0.207 0.000 1.418 24 I CB 0.306 38.266 38.000 -0.067 0.000 1.394 24 I HN 0.700 nan 8.210 nan 0.000 0.552 25 F N 5.399 125.283 119.950 -0.111 0.000 2.270 25 F HA -0.002 4.525 4.527 -0.000 0.000 0.295 25 F C 1.213 177.068 175.800 0.091 0.000 1.087 25 F CA 0.541 58.570 58.000 0.049 0.000 1.365 25 F CB 0.306 39.317 39.000 0.019 0.000 1.056 25 F HN 0.520 nan 8.300 nan 0.000 0.506 26 S N -1.417 114.217 115.700 -0.110 0.000 2.556 26 S HA 0.442 4.912 4.470 0.000 0.000 0.271 26 S C -1.634 172.726 174.600 -0.400 0.000 1.135 26 S CA -0.606 57.370 58.200 -0.374 0.000 0.858 26 S CB 1.680 64.767 63.200 -0.188 0.000 1.114 26 S HN 0.223 nan 8.310 nan 0.000 0.468 27 Y N 0.996 120.851 120.300 -0.740 0.000 2.386 27 Y HA 0.653 5.203 4.550 0.000 0.000 0.334 27 Y C -1.087 174.611 175.900 -0.336 0.000 1.002 27 Y CA -0.142 57.650 58.100 -0.513 0.000 1.068 27 Y CB 2.237 40.311 38.460 -0.644 0.000 1.203 27 Y HN 0.891 nan 8.280 nan 0.000 0.443 28 T N 6.398 120.492 114.554 -0.767 0.000 2.861 28 T HA 0.455 4.805 4.350 0.000 0.000 0.287 28 T C -1.365 172.930 174.700 -0.674 0.000 1.003 28 T CA -0.846 60.941 62.100 -0.521 0.000 0.977 28 T CB 1.391 70.082 68.868 -0.296 0.000 0.996 28 T HN 0.712 nan 8.240 nan 0.000 0.448 29 E N 0.671 120.637 120.200 -0.390 0.000 2.367 29 E HA 0.743 5.093 4.350 0.000 0.000 0.273 29 E C -1.222 175.313 176.600 -0.109 0.000 0.903 29 E CA -0.980 55.272 56.400 -0.248 0.000 0.764 29 E CB 2.069 31.695 29.700 -0.122 0.000 1.252 29 E HN 0.397 nan 8.360 nan 0.000 0.446 30 S N 2.013 117.668 115.700 -0.076 0.000 2.536 30 S HA 0.353 4.823 4.470 0.000 0.000 0.287 30 S C 0.045 174.631 174.600 -0.024 0.000 1.101 30 S CA -0.946 57.227 58.200 -0.046 0.000 0.950 30 S CB 1.190 64.362 63.200 -0.048 0.000 1.056 30 S HN 0.710 nan 8.310 nan 0.000 0.481 31 L N 2.561 123.775 121.223 -0.015 0.000 2.766 31 L HA 0.650 4.990 4.340 0.000 0.000 0.242 31 L C 0.492 177.357 176.870 -0.008 0.000 1.136 31 L CA -0.335 54.501 54.840 -0.007 0.000 0.933 31 L CB -0.519 41.539 42.059 -0.001 0.000 1.241 31 L HN 0.636 nan 8.230 nan 0.000 0.522 32 A N 1.183 123.997 122.820 -0.011 0.000 2.477 32 A HA 0.475 4.795 4.320 0.000 0.000 0.246 32 A C 0.956 178.536 177.584 -0.007 0.000 1.078 32 A CA 0.439 52.470 52.037 -0.010 0.000 0.770 32 A CB -0.030 18.962 19.000 -0.012 0.000 1.011 32 A HN 0.499 nan 8.150 nan 0.000 0.494 33 G N 1.416 110.213 108.800 -0.005 0.000 2.225 33 G HA2 0.367 4.327 3.960 0.000 0.000 0.245 33 G HA3 0.367 4.327 3.960 0.000 0.000 0.245 33 G C 0.558 175.456 174.900 -0.003 0.000 1.249 33 G CA 0.244 45.342 45.100 -0.003 0.000 0.919 33 G HN 0.946 nan 8.290 nan 0.000 0.486 34 K N 0.712 121.111 120.400 -0.001 0.000 3.553 34 K HA -0.138 4.182 4.320 0.000 0.000 0.303 34 K C 0.760 177.360 176.600 0.000 0.000 1.327 34 K CA 1.087 57.374 56.287 0.001 0.000 0.983 34 K CB -0.938 31.562 32.500 0.000 0.000 1.275 34 K HN 0.603 nan 8.250 nan 0.000 0.453 35 R N 0.935 121.433 120.500 -0.004 0.000 2.698 35 R HA 0.129 4.469 4.340 0.000 0.000 0.422 35 R C -0.725 175.568 176.300 -0.011 0.000 1.073 35 R CA -0.227 55.869 56.100 -0.007 0.000 1.054 35 R CB 0.454 30.747 30.300 -0.012 0.000 1.373 35 R HN 0.153 nan 8.270 nan 0.000 0.593 36 E N 2.412 122.608 120.200 -0.007 0.000 1.791 36 E HA 0.145 4.496 4.350 0.000 0.000 0.263 36 E C 0.635 177.229 176.600 -0.009 0.000 1.213 36 E CA 0.166 56.561 56.400 -0.009 0.000 0.991 36 E CB 0.219 29.915 29.700 -0.006 0.000 1.068 36 E HN 0.292 nan 8.360 nan 0.000 0.417 37 M N -0.739 118.850 119.600 -0.019 0.000 2.755 37 M HA 0.876 5.356 4.480 0.000 0.000 0.273 37 M C -1.478 174.788 176.300 -0.056 0.000 1.278 37 M CA -1.282 54.006 55.300 -0.019 0.000 0.819 37 M CB 1.869 34.463 32.600 -0.011 0.000 1.694 37 M HN 0.128 nan 8.290 nan 0.000 0.460 38 A N 1.178 123.962 122.820 -0.061 0.000 2.454 38 A HA 0.921 5.241 4.320 0.000 0.000 0.302 38 A C -1.388 176.116 177.584 -0.133 0.000 1.079 38 A CA -0.807 51.127 52.037 -0.171 0.000 0.731 38 A CB 1.586 20.498 19.000 -0.146 0.000 1.299 38 A HN 0.833 nan 8.150 nan 0.000 0.413 39 I N 2.353 122.783 120.570 -0.233 0.000 2.533 39 I HA 0.482 4.652 4.170 0.000 0.000 0.290 39 I C -0.577 175.446 176.117 -0.158 0.000 1.056 39 I CA -0.520 60.705 61.300 -0.126 0.000 1.057 39 I CB 1.882 39.813 38.000 -0.116 0.000 1.240 39 I HN 0.739 nan 8.210 nan 0.000 0.423 40 I N 2.410 122.975 120.570 -0.008 0.000 2.740 40 I HA 0.850 5.020 4.170 0.000 0.000 0.303 40 I C -0.282 175.858 176.117 0.038 0.000 1.044 40 I CA -0.347 60.947 61.300 -0.010 0.000 1.064 40 I CB 2.392 40.419 38.000 0.045 0.000 1.249 40 I HN 0.603 nan 8.210 nan 0.000 0.433 41 T N 0.332 114.861 114.554 -0.042 0.000 2.901 41 T HA 0.697 5.047 4.350 0.000 0.000 0.293 41 T C -0.880 173.757 174.700 -0.105 0.000 1.084 41 T CA -0.539 61.587 62.100 0.043 0.000 1.008 41 T CB 1.732 70.654 68.868 0.089 0.000 1.170 41 T HN 0.479 nan 8.240 nan 0.000 0.509 42 F N -0.220 119.843 119.950 0.189 0.000 2.594 42 F HA 0.682 5.209 4.527 -0.000 0.000 0.335 42 F C 2.048 177.857 175.800 0.013 0.000 1.058 42 F CA -0.711 57.395 58.000 0.178 0.000 0.981 42 F CB 0.913 40.009 39.000 0.159 0.000 1.289 42 F HN 0.843 nan 8.300 nan 0.000 0.490 43 K N 0.431 120.910 120.400 0.133 0.000 2.113 43 K HA -0.234 4.086 4.320 0.000 0.000 0.208 43 K C 1.062 177.558 176.600 -0.173 0.000 1.047 43 K CA 2.227 58.388 56.287 -0.210 0.000 0.928 43 K CB -1.818 30.649 32.500 -0.055 0.000 0.716 43 K HN 0.843 nan 8.250 nan 0.000 0.446 44 N N -1.685 117.004 118.700 -0.017 0.000 2.521 44 N HA 0.177 4.917 4.740 0.000 0.000 0.188 44 N C 1.344 176.826 175.510 -0.047 0.000 1.146 44 N CA 0.662 53.693 53.050 -0.032 0.000 0.893 44 N CB 0.244 38.732 38.487 0.001 0.000 0.975 44 N HN 0.503 nan 8.380 nan 0.000 0.451 45 G N -0.214 108.554 108.800 -0.053 0.000 2.217 45 G HA2 -0.313 3.647 3.960 0.000 0.000 0.246 45 G HA3 -0.313 3.647 3.960 0.000 0.000 0.246 45 G C 0.292 175.147 174.900 -0.074 0.000 0.990 45 G CA -0.052 45.007 45.100 -0.068 0.000 0.627 45 G HN 0.743 nan 8.290 nan 0.000 0.522 46 A N 0.463 123.254 122.820 -0.048 0.000 2.567 46 A HA 0.534 4.854 4.320 0.000 0.000 0.240 46 A C 0.636 178.055 177.584 -0.274 0.000 1.053 46 A CA 1.766 53.677 52.037 -0.209 0.000 0.755 46 A CB 0.150 19.097 19.000 -0.088 0.000 0.978 46 A HN 0.940 nan 8.150 nan 0.000 0.507 47 T N 2.409 116.561 114.554 -0.670 0.000 2.861 47 T HA 0.680 5.030 4.350 0.000 0.000 0.287 47 T C -0.965 173.237 174.700 -0.830 0.000 1.003 47 T CA 0.022 61.827 62.100 -0.491 0.000 0.977 47 T CB 0.629 69.337 68.868 -0.267 0.000 0.996 47 T HN 0.401 nan 8.240 nan 0.000 0.448 48 F N 1.486 121.463 119.950 0.045 0.000 2.601 48 F HA 0.552 5.079 4.527 0.000 0.000 0.309 48 F C -0.021 175.820 175.800 0.069 0.000 1.089 48 F CA -1.132 56.917 58.000 0.083 0.000 0.940 48 F CB 2.089 41.169 39.000 0.132 0.000 1.273 48 F HN 0.490 nan 8.300 nan 0.000 0.450 49 Q N 0.325 120.288 119.800 0.272 0.000 2.399 49 Q HA 0.846 5.186 4.340 0.000 0.000 0.276 49 Q C -1.919 174.196 176.000 0.192 0.000 1.098 49 Q CA -1.164 54.741 55.803 0.169 0.000 0.827 49 Q CB 2.597 31.408 28.738 0.121 0.000 1.386 49 Q HN 0.437 nan 8.270 nan 0.000 0.443 50 V N 2.017 122.011 119.914 0.133 0.000 2.350 50 V HA 0.199 4.319 4.120 0.000 0.000 0.276 50 V C -0.033 176.125 176.094 0.107 0.000 1.028 50 V CA -0.555 61.825 62.300 0.134 0.000 0.860 50 V CB 0.952 32.835 31.823 0.101 0.000 0.990 50 V HN 0.772 nan 8.190 nan 0.000 0.453 51 E N 2.555 122.843 120.200 0.145 0.000 2.404 51 E HA 0.186 4.536 4.350 0.000 0.000 0.261 51 E C -0.370 176.272 176.600 0.070 0.000 1.074 51 E CA -0.423 56.055 56.400 0.130 0.000 0.917 51 E CB 1.190 31.012 29.700 0.204 0.000 0.965 51 E HN 0.487 nan 8.360 nan 0.000 0.433 52 V N 4.373 124.323 119.914 0.059 0.000 2.617 52 V HA -0.030 4.090 4.120 0.000 0.000 0.304 52 V C -2.011 174.109 176.094 0.044 0.000 1.040 52 V CA -0.922 61.397 62.300 0.031 0.000 1.149 52 V CB -0.124 31.718 31.823 0.031 0.000 0.914 52 V HN 0.607 nan 8.190 nan 0.000 0.487 53 P HA 0.338 nan 4.420 nan 0.000 0.264 53 P C 0.277 177.644 177.300 0.111 0.000 1.193 53 P CA 0.621 63.674 63.100 -0.078 0.000 0.763 53 P CB 0.673 32.310 31.700 -0.105 0.000 0.810 54 G N 0.535 109.537 108.800 0.336 0.000 2.782 54 G HA2 0.343 4.303 3.960 0.000 0.000 0.304 54 G HA3 0.343 4.303 3.960 0.000 0.000 0.304 54 G C 0.715 175.682 174.900 0.111 0.000 1.315 54 G CA -0.153 45.044 45.100 0.163 0.000 0.791 54 G HN 0.310 nan 8.290 nan 0.000 0.519 55 S N -0.336 115.371 115.700 0.011 0.000 2.474 55 S HA -0.157 4.313 4.470 0.000 0.000 0.235 55 S C 1.825 176.371 174.600 -0.089 0.000 0.997 55 S CA 1.763 59.949 58.200 -0.023 0.000 0.949 55 S CB -0.142 63.040 63.200 -0.031 0.000 0.766 55 S HN 0.721 nan 8.310 nan 0.000 0.517 56 Q N 1.089 120.765 119.800 -0.206 0.000 2.482 56 Q HA 0.033 4.373 4.340 0.000 0.000 0.209 56 Q C -0.562 175.149 176.000 -0.482 0.000 0.961 56 Q CA 0.651 56.230 55.803 -0.372 0.000 0.945 56 Q CB -0.564 27.867 28.738 -0.511 0.000 1.012 56 Q HN 0.752 nan 8.270 nan 0.000 0.515 57 H N 1.035 120.058 119.070 -0.078 0.000 2.469 57 H HA 0.489 5.045 4.556 0.000 0.000 0.342 57 H C 0.080 175.398 175.328 -0.015 0.000 1.115 57 H CA -0.858 55.161 56.048 -0.048 0.000 1.204 57 H CB 1.543 31.286 29.762 -0.033 0.000 1.492 57 H HN 0.244 nan 8.280 nan 0.000 0.499 58 I N -1.118 119.525 120.570 0.121 0.000 2.797 58 I HA 0.272 4.442 4.170 0.000 0.000 0.310 58 I C 0.374 176.542 176.117 0.085 0.000 0.990 58 I CA -0.739 60.611 61.300 0.084 0.000 1.228 58 I CB 1.150 39.193 38.000 0.070 0.000 1.406 58 I HN 0.435 nan 8.210 nan 0.000 0.534 59 D N 1.630 122.065 120.400 0.059 0.000 2.133 59 D HA -0.192 4.448 4.640 0.000 0.000 0.195 59 D C 2.325 178.652 176.300 0.045 0.000 0.997 59 D CA 2.166 56.193 54.000 0.045 0.000 0.840 59 D CB -0.186 40.634 40.800 0.034 0.000 0.947 59 D HN 0.797 nan 8.370 nan 0.000 0.452 60 S N -0.003 115.728 115.700 0.052 0.000 2.440 60 S HA -0.185 4.285 4.470 0.000 0.000 0.238 60 S C 1.713 176.348 174.600 0.058 0.000 1.010 60 S CA 0.812 59.044 58.200 0.052 0.000 0.972 60 S CB -0.342 62.893 63.200 0.058 0.000 0.774 60 S HN 0.334 nan 8.310 nan 0.000 0.501 61 Q N 0.227 120.071 119.800 0.073 0.000 2.432 61 Q HA 0.138 4.478 4.340 0.000 0.000 0.205 61 Q C 1.724 177.735 176.000 0.019 0.000 0.945 61 Q CA 0.306 56.155 55.803 0.076 0.000 0.924 61 Q CB 0.047 28.871 28.738 0.144 0.000 1.016 61 Q HN 0.371 nan 8.270 nan 0.000 0.503 62 K N 1.070 121.474 120.400 0.007 0.000 2.026 62 K HA -0.147 4.173 4.320 0.000 0.000 0.208 62 K C 2.334 178.922 176.600 -0.021 0.000 1.048 62 K CA 1.821 58.091 56.287 -0.028 0.000 0.929 62 K CB -0.534 31.960 32.500 -0.011 0.000 0.713 62 K HN 0.166 nan 8.250 nan 0.000 0.439 63 K N 1.034 121.434 120.400 0.000 0.000 2.148 63 K HA 0.069 4.389 4.320 0.000 0.000 0.204 63 K C 2.244 178.849 176.600 0.008 0.000 1.050 63 K CA 1.521 57.811 56.287 0.005 0.000 0.942 63 K CB -0.889 31.618 32.500 0.011 0.000 0.724 63 K HN 0.280 nan 8.250 nan 0.000 0.446 64 A N 0.721 123.551 122.820 0.016 0.000 1.969 64 A HA 0.080 4.400 4.320 0.000 0.000 0.218 64 A C 2.392 179.988 177.584 0.020 0.000 1.169 64 A CA 1.323 53.375 52.037 0.025 0.000 0.635 64 A CB -0.309 18.716 19.000 0.042 0.000 0.810 64 A HN 0.489 nan 8.150 nan 0.000 0.445 65 I N -0.219 120.348 120.570 -0.005 0.000 2.179 65 I HA -0.227 3.943 4.170 0.000 0.000 0.242 65 I C 2.429 178.545 176.117 -0.002 0.000 1.088 65 I CA 1.268 62.554 61.300 -0.023 0.000 1.357 65 I CB -0.257 37.669 38.000 -0.123 0.000 1.051 65 I HN 0.271 nan 8.210 nan 0.000 0.409 66 E N 0.502 120.699 120.200 -0.005 0.000 2.077 66 E HA -0.254 4.096 4.350 0.000 0.000 0.193 66 E C 2.147 178.760 176.600 0.022 0.000 0.989 66 E CA 1.067 57.473 56.400 0.009 0.000 0.800 66 E CB -0.468 29.234 29.700 0.004 0.000 0.746 66 E HN 0.440 nan 8.360 nan 0.000 0.452 67 R N 0.291 120.802 120.500 0.019 0.000 2.091 67 R HA -0.156 4.184 4.340 0.000 0.000 0.238 67 R C 2.325 178.643 176.300 0.031 0.000 1.136 67 R CA 1.820 57.933 56.100 0.022 0.000 0.959 67 R CB -0.218 30.093 30.300 0.019 0.000 0.856 67 R HN 0.080 nan 8.270 nan 0.000 0.437 68 M N 1.137 120.760 119.600 0.038 0.000 2.159 68 M HA -0.106 4.374 4.480 0.000 0.000 0.263 68 M C 1.626 177.971 176.300 0.075 0.000 1.063 68 M CA 1.795 57.127 55.300 0.053 0.000 1.110 68 M CB 0.013 32.650 32.600 0.061 0.000 1.374 68 M HN 0.031 nan 8.290 nan 0.000 0.411 69 K N -0.139 120.310 120.400 0.082 0.000 2.057 69 K HA -0.150 4.170 4.320 0.000 0.000 0.207 69 K C 1.589 178.252 176.600 0.106 0.000 1.049 69 K CA 1.518 57.883 56.287 0.130 0.000 0.931 69 K CB -0.368 32.203 32.500 0.117 0.000 0.714 69 K HN 0.381 nan 8.250 nan 0.000 0.440 70 D N 0.190 120.622 120.400 0.053 0.000 2.123 70 D HA -0.125 4.515 4.640 0.000 0.000 0.196 70 D C 1.850 178.145 176.300 -0.009 0.000 0.992 70 D CA 1.333 55.340 54.000 0.012 0.000 0.833 70 D CB -0.424 40.381 40.800 0.008 0.000 0.954 70 D HN 0.127 nan 8.370 nan 0.000 0.455 71 T N 1.093 115.656 114.554 0.015 0.000 2.777 71 T HA -0.036 4.314 4.350 0.000 0.000 0.266 71 T C 2.210 176.916 174.700 0.010 0.000 1.040 71 T CA 0.509 62.615 62.100 0.010 0.000 1.141 71 T CB -0.200 68.683 68.868 0.023 0.000 0.868 71 T HN 0.116 nan 8.240 nan 0.000 0.444 72 L N 0.489 121.740 121.223 0.048 0.000 2.056 72 L HA -0.049 4.291 4.340 0.000 0.000 0.207 72 L C 2.860 179.684 176.870 -0.076 0.000 1.078 72 L CA 1.289 56.177 54.840 0.081 0.000 0.749 72 L CB -0.549 41.644 42.059 0.223 0.000 0.901 72 L HN 0.170 nan 8.230 nan 0.000 0.433 73 R N 0.483 120.801 120.500 -0.303 0.000 2.080 73 R HA -0.235 4.105 4.340 0.000 0.000 0.236 73 R C 2.306 178.435 176.300 -0.286 0.000 1.137 73 R CA 1.999 57.671 56.100 -0.714 0.000 0.943 73 R CB -0.311 29.637 30.300 -0.586 0.000 0.846 73 R HN 0.200 nan 8.270 nan 0.000 0.431 74 I N 0.858 121.336 120.570 -0.154 0.000 2.439 74 I HA -0.074 4.096 4.170 0.000 0.000 0.251 74 I C 2.045 178.118 176.117 -0.073 0.000 1.139 74 I CA 1.315 62.557 61.300 -0.097 0.000 1.438 74 I CB -0.253 37.708 38.000 -0.065 0.000 1.085 74 I HN 0.291 nan 8.210 nan 0.000 0.427 75 A N -0.251 122.544 122.820 -0.041 0.000 1.902 75 A HA -0.291 4.029 4.320 0.000 0.000 0.217 75 A C 2.376 179.948 177.584 -0.020 0.000 1.181 75 A CA 1.985 54.015 52.037 -0.012 0.000 0.623 75 A CB -1.327 17.692 19.000 0.032 0.000 0.818 75 A HN 0.596 nan 8.150 nan 0.000 0.443 76 Y N 0.112 120.344 120.300 -0.113 0.000 2.114 76 Y HA -0.165 4.385 4.550 0.000 0.000 0.284 76 Y C 1.856 177.691 175.900 -0.109 0.000 1.143 76 Y CA 1.696 59.727 58.100 -0.114 0.000 1.135 76 Y CB -0.343 38.029 38.460 -0.146 0.000 0.980 76 Y HN 0.175 nan 8.280 nan 0.000 0.499 77 L N 0.218 121.255 121.223 -0.309 0.000 2.275 77 L HA -0.100 4.240 4.340 0.000 0.000 0.215 77 L C 2.328 179.032 176.870 -0.276 0.000 1.119 77 L CA 2.265 56.897 54.840 -0.347 0.000 0.790 77 L CB -1.683 40.291 42.059 -0.142 0.000 0.919 77 L HN 0.580 nan 8.230 nan 0.000 0.443 78 T N -5.098 109.337 114.554 -0.198 0.000 3.086 78 T HA 0.103 4.453 4.350 0.000 0.000 0.250 78 T C 0.713 175.335 174.700 -0.131 0.000 1.074 78 T CA -0.042 61.976 62.100 -0.136 0.000 0.988 78 T CB -0.100 68.719 68.868 -0.083 0.000 0.988 78 T HN 0.359 nan 8.240 nan 0.000 0.530 79 E N 0.331 120.422 120.200 -0.182 0.000 2.586 79 E HA -0.182 4.168 4.350 0.000 0.000 0.259 79 E C 0.273 176.847 176.600 -0.044 0.000 1.107 79 E CA 0.075 56.402 56.400 -0.123 0.000 0.754 79 E CB -2.007 27.631 29.700 -0.105 0.000 1.335 79 E HN 0.850 nan 8.360 nan 0.000 0.411 80 A N 1.494 124.295 122.820 -0.032 0.000 2.477 80 A HA 0.153 4.473 4.320 0.000 0.000 0.246 80 A C 0.485 178.095 177.584 0.043 0.000 1.078 80 A CA 0.162 52.200 52.037 0.003 0.000 0.770 80 A CB 0.455 19.456 19.000 0.002 0.000 1.011 80 A HN 0.220 nan 8.150 nan 0.000 0.494 81 K N 2.726 123.153 120.400 0.046 0.000 2.412 81 K HA 0.295 4.615 4.320 0.000 0.000 0.284 81 K C -0.725 175.923 176.600 0.080 0.000 1.046 81 K CA -0.181 56.149 56.287 0.072 0.000 0.999 81 K CB 0.196 32.724 32.500 0.048 0.000 0.941 81 K HN 0.441 nan 8.250 nan 0.000 0.474 82 V N 5.251 125.245 119.914 0.134 0.000 2.432 82 V HA 0.007 4.127 4.120 0.000 0.000 0.271 82 V C 1.390 177.504 176.094 0.034 0.000 1.046 82 V CA -0.096 62.271 62.300 0.112 0.000 0.945 82 V CB 1.130 33.090 31.823 0.229 0.000 0.992 82 V HN 0.949 nan 8.190 nan 0.000 0.471 83 E N 4.712 124.914 120.200 0.003 0.000 2.011 83 E HA 0.034 4.384 4.350 0.000 0.000 0.191 83 E C 0.275 176.839 176.600 -0.059 0.000 0.980 83 E CA 0.810 57.196 56.400 -0.023 0.000 0.814 83 E CB 0.399 30.089 29.700 -0.017 0.000 0.775 83 E HN 0.666 nan 8.360 nan 0.000 0.454 84 K N 0.087 120.448 120.400 -0.064 0.000 2.477 84 K HA 0.496 4.816 4.320 0.000 0.000 0.255 84 K C -1.138 175.395 176.600 -0.111 0.000 0.952 84 K CA -0.574 55.659 56.287 -0.089 0.000 0.826 84 K CB 2.340 34.800 32.500 -0.067 0.000 1.331 84 K HN 0.027 nan 8.250 nan 0.000 0.437 85 L N 1.177 122.309 121.223 -0.151 0.000 2.346 85 L HA 0.491 4.831 4.340 0.000 0.000 0.276 85 L C -0.641 176.155 176.870 -0.123 0.000 1.006 85 L CA -1.079 53.657 54.840 -0.174 0.000 0.817 85 L CB 1.890 43.730 42.059 -0.364 0.000 1.272 85 L HN 0.684 nan 8.230 nan 0.000 0.421 86 C N 4.811 124.024 119.300 -0.145 0.000 2.307 86 C HA 0.786 5.246 4.460 0.000 0.000 0.340 86 C C 0.114 174.968 174.990 -0.226 0.000 1.275 86 C CA -0.395 58.510 59.018 -0.189 0.000 1.811 86 C CB 0.044 27.642 27.740 -0.236 0.000 2.372 86 C HN 0.628 nan 8.230 nan 0.000 0.531 87 V N 4.177 123.983 119.914 -0.180 0.000 3.040 87 V HA 0.687 4.807 4.120 0.000 0.000 0.312 87 V C -0.862 175.093 176.094 -0.231 0.000 1.115 87 V CA -0.919 61.322 62.300 -0.099 0.000 0.998 87 V CB 1.659 33.663 31.823 0.302 0.000 1.042 87 V HN 0.921 nan 8.190 nan 0.000 0.433 88 W N 3.642 124.963 121.300 0.036 0.000 2.388 88 W HA 0.331 4.991 4.660 0.000 0.000 0.308 88 W C 0.523 176.983 176.519 -0.098 0.000 1.263 88 W CA -0.104 57.232 57.345 -0.015 0.000 1.286 88 W CB 1.050 30.506 29.460 -0.007 0.000 1.294 88 W HN 1.008 nan 8.180 nan 0.000 0.493 89 N N 1.553 120.233 118.700 -0.033 0.000 2.235 89 N HA -0.135 4.605 4.740 0.000 0.000 0.209 89 N C 0.316 175.689 175.510 -0.229 0.000 1.122 89 N CA -0.016 52.748 53.050 -0.478 0.000 0.845 89 N CB -0.576 37.563 38.487 -0.580 0.000 1.004 89 N HN 0.270 nan 8.380 nan 0.000 0.499 90 N N 0.078 118.767 118.700 -0.018 0.000 2.276 90 N HA 0.042 4.782 4.740 0.000 0.000 0.212 90 N C -0.515 175.014 175.510 0.032 0.000 1.127 90 N CA 0.037 53.097 53.050 0.016 0.000 0.834 90 N CB 0.293 38.802 38.487 0.037 0.000 1.014 90 N HN -0.058 nan 8.380 nan 0.000 0.491 91 K N -0.253 120.180 120.400 0.055 0.000 2.328 91 K HA 0.516 4.836 4.320 0.000 0.000 0.246 91 K C -0.826 175.865 176.600 0.152 0.000 0.955 91 K CA -0.427 55.914 56.287 0.090 0.000 0.817 91 K CB 1.766 34.335 32.500 0.115 0.000 1.208 91 K HN -0.079 nan 8.250 nan 0.000 0.432 92 T N 3.171 117.803 114.554 0.129 0.000 2.890 92 T HA 0.401 4.751 4.350 0.000 0.000 0.295 92 T C -2.298 172.452 174.700 0.083 0.000 0.993 92 T CA -1.227 60.954 62.100 0.134 0.000 0.979 92 T CB 1.598 70.520 68.868 0.089 0.000 0.967 92 T HN 0.352 nan 8.240 nan 0.000 0.441 93 P HA 0.177 nan 4.420 nan 0.000 0.273 93 P C -0.184 177.260 177.300 0.240 0.000 1.250 93 P CA -0.492 62.653 63.100 0.076 0.000 0.793 93 P CB 0.404 32.089 31.700 -0.026 0.000 1.011 94 H N -0.705 118.414 119.070 0.082 0.000 3.064 94 H HA 0.228 4.784 4.556 0.000 0.000 0.329 94 H C 0.315 175.838 175.328 0.324 0.000 1.020 94 H CA -0.531 55.662 56.048 0.242 0.000 1.402 94 H CB 0.423 30.399 29.762 0.358 0.000 1.379 94 H HN 0.478 nan 8.280 nan 0.000 0.594 95 A N 4.928 128.010 122.820 0.437 0.000 2.274 95 A HA 0.324 4.644 4.320 0.000 0.000 0.309 95 A C 0.224 178.062 177.584 0.424 0.000 1.226 95 A CA -0.671 51.620 52.037 0.422 0.000 0.853 95 A CB 0.219 19.477 19.000 0.431 0.000 1.146 95 A HN 0.663 nan 8.150 nan 0.000 0.518 96 I N 2.360 123.121 120.570 0.319 0.000 2.556 96 I HA 0.188 4.358 4.170 0.000 0.000 0.284 96 I C 1.292 177.471 176.117 0.103 0.000 1.114 96 I CA 0.217 61.611 61.300 0.156 0.000 1.418 96 I CB 1.519 39.592 38.000 0.120 0.000 1.394 96 I HN 0.794 nan 8.210 nan 0.000 0.552 97 A N 5.296 127.983 122.820 -0.222 0.000 2.055 97 A HA 0.730 5.050 4.320 0.000 0.000 0.205 97 A C 0.756 178.201 177.584 -0.231 0.000 1.235 97 A CA 0.685 52.455 52.037 -0.446 0.000 0.822 97 A CB 0.310 18.566 19.000 -1.240 0.000 0.903 97 A HN 0.754 nan 8.150 nan 0.000 0.473 98 A N -1.059 121.648 122.820 -0.189 0.000 2.612 98 A HA 0.687 5.007 4.320 0.000 0.000 0.293 98 A C -1.384 176.148 177.584 -0.088 0.000 1.075 98 A CA -0.236 51.732 52.037 -0.115 0.000 0.680 98 A CB 0.651 19.575 19.000 -0.127 0.000 1.279 98 A HN 0.709 nan 8.150 nan 0.000 0.411 99 I N 0.821 121.360 120.570 -0.052 0.000 2.686 99 I HA 0.698 4.868 4.170 0.000 0.000 0.295 99 I C -0.436 175.664 176.117 -0.027 0.000 1.114 99 I CA -0.342 60.935 61.300 -0.038 0.000 1.038 99 I CB 2.308 40.304 38.000 -0.007 0.000 1.238 99 I HN 0.906 nan 8.210 nan 0.000 0.420 100 S N 7.174 122.858 115.700 -0.027 0.000 2.521 100 S HA 0.714 5.184 4.470 0.000 0.000 0.295 100 S C -0.866 173.731 174.600 -0.005 0.000 1.098 100 S CA -0.872 57.318 58.200 -0.017 0.000 0.999 100 S CB 1.742 64.927 63.200 -0.025 0.000 1.034 100 S HN 0.613 nan 8.310 nan 0.000 0.483 101 M N 2.610 122.212 119.600 0.003 0.000 2.383 101 M HA 0.792 5.272 4.480 0.000 0.000 0.325 101 M C -0.439 175.864 176.300 0.006 0.000 1.092 101 M CA -0.472 54.835 55.300 0.011 0.000 0.961 101 M CB 2.171 34.781 32.600 0.016 0.000 1.672 101 M HN 1.034 nan 8.290 nan 0.000 0.438 102 A N 3.041 125.866 122.820 0.008 0.000 2.605 102 A HA 0.605 4.925 4.320 0.000 0.000 0.294 102 A C -1.493 176.096 177.584 0.008 0.000 1.062 102 A CA -0.928 51.111 52.037 0.004 0.000 0.682 102 A CB 1.323 20.323 19.000 -0.000 0.000 1.278 102 A HN 0.905 nan 8.150 nan 0.000 0.410 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 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