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_H 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 0.000 174.699 174.700 -0.001 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 P HA 0.317 nan 4.420 nan 0.000 0.271 2 P C 0.153 177.453 177.300 -0.000 0.000 1.218 2 P CA -0.310 62.791 63.100 0.001 0.000 0.780 2 P CB 0.945 32.651 31.700 0.009 0.000 0.901 3 Q N 0.787 120.584 119.800 -0.005 0.000 2.402 3 Q HA 0.053 4.393 4.340 -0.000 0.000 0.206 3 Q C 0.184 176.180 176.000 -0.007 0.000 0.919 3 Q CA 0.668 56.468 55.803 -0.006 0.000 0.923 3 Q CB 0.146 28.879 28.738 -0.007 0.000 1.048 3 Q HN 0.735 nan 8.270 nan 0.000 0.515 4 N N -2.004 116.691 118.700 -0.009 0.000 3.116 4 N HA 0.118 4.858 4.740 -0.000 0.000 0.244 4 N C -0.011 175.489 175.510 -0.017 0.000 1.485 4 N CA -0.622 52.420 53.050 -0.014 0.000 0.884 4 N CB 0.117 38.594 38.487 -0.016 0.000 1.415 4 N HN -0.116 nan 8.380 nan 0.000 0.524 5 I N -0.508 120.046 120.570 -0.026 0.000 2.394 5 I HA -0.168 4.001 4.170 -0.000 0.000 0.251 5 I C 0.994 177.085 176.117 -0.042 0.000 1.136 5 I CA 1.460 62.737 61.300 -0.039 0.000 1.425 5 I CB -0.089 37.880 38.000 -0.052 0.000 1.079 5 I HN 0.713 nan 8.210 nan 0.000 0.425 6 T N 0.512 115.043 114.554 -0.038 0.000 2.777 6 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 6 T C 1.406 176.089 174.700 -0.029 0.000 1.040 6 T CA 1.606 63.682 62.100 -0.039 0.000 1.141 6 T CB -0.297 68.548 68.868 -0.037 0.000 0.868 6 T HN 0.373 nan 8.240 nan 0.000 0.444 7 D N 0.986 121.374 120.400 -0.021 0.000 2.144 7 D HA 0.002 4.642 4.640 -0.000 0.000 0.200 7 D C 2.019 178.317 176.300 -0.003 0.000 0.978 7 D CA 0.394 54.384 54.000 -0.016 0.000 0.833 7 D CB -0.458 40.333 40.800 -0.015 0.000 0.961 7 D HN 0.252 nan 8.370 nan 0.000 0.470 8 L N 0.035 121.264 121.223 0.010 0.000 2.017 8 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 8 L C 2.431 179.369 176.870 0.114 0.000 1.073 8 L CA 1.303 56.179 54.840 0.060 0.000 0.745 8 L CB -0.271 41.812 42.059 0.040 0.000 0.894 8 L HN 0.103 nan 8.230 nan 0.000 0.432 9 c N -0.022 118.594 118.600 0.027 0.000 2.413 9 c HA -0.181 4.389 4.570 -0.000 0.000 0.276 9 c C 3.006 177.129 174.090 0.056 0.000 1.248 9 c CA 0.893 57.221 56.329 -0.001 0.000 1.742 9 c CB -1.087 41.373 42.510 -0.084 0.000 2.017 9 c HN 0.694 nan 8.230 nan 0.000 0.481 10 A N -0.380 122.447 122.820 0.012 0.000 2.178 10 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 10 A C 1.897 179.443 177.584 -0.064 0.000 1.157 10 A CA 1.292 53.318 52.037 -0.018 0.000 0.689 10 A CB -0.557 18.425 19.000 -0.029 0.000 0.787 10 A HN 0.806 nan 8.150 nan 0.000 0.465 11 E N -1.691 118.456 120.200 -0.088 0.000 2.482 11 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 11 E C -0.789 175.468 176.600 -0.571 0.000 1.047 11 E CA 0.218 56.425 56.400 -0.322 0.000 0.869 11 E CB 0.014 29.473 29.700 -0.401 0.000 0.836 11 E HN 0.773 nan 8.360 nan 0.000 0.520 12 Y N -0.459 119.772 120.300 -0.116 0.000 2.468 12 Y HA 0.283 4.832 4.550 -0.000 0.000 0.342 12 Y C 0.172 176.022 175.900 -0.083 0.000 1.021 12 Y CA -0.949 57.106 58.100 -0.074 0.000 1.079 12 Y CB 1.086 39.551 38.460 0.009 0.000 1.226 12 Y HN -0.092 nan 8.280 nan 0.000 0.460 13 H N 0.580 119.799 119.070 0.248 0.000 2.607 13 H HA 0.178 4.734 4.556 -0.000 0.000 0.367 13 H C -0.078 175.402 175.328 0.253 0.000 1.181 13 H CA 0.039 56.200 56.048 0.189 0.000 1.402 13 H CB 0.314 30.162 29.762 0.143 0.000 1.474 13 H HN 0.711 nan 8.280 nan 0.000 0.596 14 N N -0.657 118.235 118.700 0.319 0.000 2.725 14 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 14 N C -0.904 174.739 175.510 0.222 0.000 1.103 14 N CA 0.791 53.995 53.050 0.256 0.000 0.707 14 N CB -0.965 37.697 38.487 0.292 0.000 1.043 14 N HN 0.684 nan 8.380 nan 0.000 0.553 15 T N -2.263 112.347 114.554 0.094 0.000 2.942 15 T HA 0.665 5.014 4.350 -0.000 0.000 0.289 15 T C -0.460 174.196 174.700 -0.073 0.000 1.044 15 T CA -0.890 61.158 62.100 -0.087 0.000 1.023 15 T CB 2.721 71.446 68.868 -0.238 0.000 1.123 15 T HN 0.292 nan 8.240 nan 0.000 0.512 16 Q N 0.558 120.288 119.800 -0.115 0.000 2.522 16 Q HA 0.527 4.867 4.340 -0.000 0.000 0.285 16 Q C -1.669 174.260 176.000 -0.119 0.000 0.982 16 Q CA -1.204 54.532 55.803 -0.113 0.000 0.805 16 Q CB 1.474 30.133 28.738 -0.131 0.000 1.457 16 Q HN 0.554 nan 8.270 nan 0.000 0.394 17 I N 2.500 122.986 120.570 -0.139 0.000 2.342 17 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 17 I C 0.003 176.005 176.117 -0.193 0.000 1.010 17 I CA -0.237 60.989 61.300 -0.123 0.000 1.308 17 I CB 0.643 38.583 38.000 -0.101 0.000 1.400 17 I HN 0.621 nan 8.210 nan 0.000 0.488 18 H N 4.469 123.479 119.070 -0.100 0.000 2.458 18 H HA 0.362 4.918 4.556 -0.000 0.000 0.330 18 H C -0.454 174.794 175.328 -0.133 0.000 1.111 18 H CA -0.331 55.670 56.048 -0.079 0.000 1.245 18 H CB 1.849 31.581 29.762 -0.049 0.000 1.456 18 H HN 0.409 nan 8.280 nan 0.000 0.488 19 T N 4.714 119.261 114.554 -0.013 0.000 2.809 19 T HA 0.221 4.571 4.350 -0.000 0.000 0.296 19 T C 1.266 175.916 174.700 -0.083 0.000 1.015 19 T CA -0.451 61.614 62.100 -0.059 0.000 0.954 19 T CB 0.816 69.655 68.868 -0.048 0.000 0.950 19 T HN 0.378 nan 8.240 nan 0.000 0.450 20 L N 2.123 123.251 121.223 -0.157 0.000 2.362 20 L HA 0.268 4.608 4.340 -0.000 0.000 0.204 20 L C 0.812 177.632 176.870 -0.084 0.000 1.060 20 L CA -0.156 54.553 54.840 -0.218 0.000 0.827 20 L CB -0.126 41.577 42.059 -0.594 0.000 1.027 20 L HN 0.536 nan 8.230 nan 0.000 0.474 21 N N 1.911 120.582 118.700 -0.049 0.000 2.699 21 N HA -0.224 4.516 4.740 -0.000 0.000 0.256 21 N C -0.685 174.854 175.510 0.048 0.000 0.993 21 N CA 1.149 54.202 53.050 0.005 0.000 0.759 21 N CB -1.111 37.377 38.487 0.002 0.000 0.906 21 N HN 0.424 nan 8.380 nan 0.000 0.541 22 D N -0.586 119.873 120.400 0.099 0.000 2.623 22 D HA 0.247 4.887 4.640 -0.000 0.000 0.241 22 D C -0.662 175.820 176.300 0.303 0.000 1.241 22 D CA -0.721 53.392 54.000 0.188 0.000 0.788 22 D CB 1.150 42.086 40.800 0.226 0.000 1.413 22 D HN 0.199 nan 8.370 nan 0.000 0.429 23 K N 1.167 121.717 120.400 0.250 0.000 2.180 23 K HA 0.388 4.707 4.320 -0.000 0.000 0.251 23 K C 0.080 176.836 176.600 0.261 0.000 1.014 23 K CA -0.470 55.948 56.287 0.219 0.000 0.913 23 K CB 0.689 33.249 32.500 0.101 0.000 1.008 23 K HN 0.383 nan 8.250 nan 0.000 0.490 24 I N 2.539 123.164 120.570 0.091 0.000 2.556 24 I HA -0.043 4.126 4.170 -0.000 0.000 0.284 24 I C 0.891 177.069 176.117 0.102 0.000 1.114 24 I CA -0.184 61.004 61.300 -0.186 0.000 1.418 24 I CB 0.319 38.282 38.000 -0.061 0.000 1.394 24 I HN 0.700 nan 8.210 nan 0.000 0.552 25 F N 5.434 125.320 119.950 -0.106 0.000 2.270 25 F HA 0.010 4.537 4.527 -0.000 0.000 0.295 25 F C 1.242 177.097 175.800 0.092 0.000 1.087 25 F CA 0.533 58.563 58.000 0.050 0.000 1.365 25 F CB 0.337 39.352 39.000 0.024 0.000 1.056 25 F HN 0.508 nan 8.300 nan 0.000 0.506 26 S N -1.259 114.410 115.700 -0.052 0.000 2.546 26 S HA 0.432 4.902 4.470 -0.000 0.000 0.274 26 S C -1.625 172.771 174.600 -0.341 0.000 1.121 26 S CA -0.558 57.463 58.200 -0.299 0.000 0.887 26 S CB 1.599 64.730 63.200 -0.116 0.000 1.094 26 S HN 0.239 nan 8.310 nan 0.000 0.474 27 Y N 1.287 121.163 120.300 -0.707 0.000 2.373 27 Y HA 0.640 5.190 4.550 -0.000 0.000 0.336 27 Y C -1.000 174.701 175.900 -0.331 0.000 0.979 27 Y CA -0.131 57.667 58.100 -0.503 0.000 1.080 27 Y CB 2.181 40.258 38.460 -0.638 0.000 1.190 27 Y HN 0.878 nan 8.280 nan 0.000 0.446 28 T N 6.434 120.524 114.554 -0.774 0.000 2.861 28 T HA 0.386 4.736 4.350 -0.000 0.000 0.287 28 T C -1.448 172.846 174.700 -0.677 0.000 1.003 28 T CA -0.821 60.964 62.100 -0.526 0.000 0.977 28 T CB 1.503 70.194 68.868 -0.295 0.000 0.996 28 T HN 0.712 nan 8.240 nan 0.000 0.448 29 E N 1.478 121.445 120.200 -0.388 0.000 2.340 29 E HA 0.657 5.007 4.350 -0.000 0.000 0.273 29 E C -1.487 175.048 176.600 -0.109 0.000 0.891 29 E CA -0.735 55.516 56.400 -0.249 0.000 0.757 29 E CB 2.047 31.681 29.700 -0.109 0.000 1.231 29 E HN 0.494 nan 8.360 nan 0.000 0.439 30 S N 3.717 119.372 115.700 -0.075 0.000 2.536 30 S HA 0.352 4.822 4.470 -0.000 0.000 0.287 30 S C 0.104 174.690 174.600 -0.023 0.000 1.101 30 S CA -0.873 57.299 58.200 -0.046 0.000 0.950 30 S CB 1.209 64.379 63.200 -0.050 0.000 1.056 30 S HN 0.636 nan 8.310 nan 0.000 0.481 31 L N 2.458 123.673 121.223 -0.014 0.000 2.808 31 L HA 0.656 4.996 4.340 -0.000 0.000 0.246 31 L C 0.521 177.387 176.870 -0.007 0.000 1.153 31 L CA -0.373 54.463 54.840 -0.006 0.000 0.956 31 L CB -0.546 41.513 42.059 -0.001 0.000 1.270 31 L HN 0.645 nan 8.230 nan 0.000 0.528 32 A N 1.209 124.022 122.820 -0.011 0.000 2.498 32 A HA 0.455 4.775 4.320 -0.000 0.000 0.239 32 A C 1.001 178.581 177.584 -0.007 0.000 1.068 32 A CA 0.482 52.513 52.037 -0.010 0.000 0.766 32 A CB -0.094 18.898 19.000 -0.013 0.000 1.003 32 A HN 0.517 nan 8.150 nan 0.000 0.497 33 G N 0.671 109.468 108.800 -0.005 0.000 2.225 33 G HA2 0.352 4.311 3.960 -0.000 0.000 0.245 33 G HA3 0.352 4.311 3.960 -0.000 0.000 0.245 33 G C 0.586 175.485 174.900 -0.003 0.000 1.249 33 G CA 0.495 45.593 45.100 -0.003 0.000 0.919 33 G HN 1.036 nan 8.290 nan 0.000 0.486 34 K N -0.236 120.164 120.400 -0.000 0.000 3.587 34 K HA -0.140 4.180 4.320 -0.000 0.000 0.294 34 K C 1.263 177.863 176.600 0.000 0.000 1.279 34 K CA 1.479 57.767 56.287 0.001 0.000 1.004 34 K CB -0.793 31.706 32.500 -0.001 0.000 1.276 34 K HN 0.532 nan 8.250 nan 0.000 0.459 35 R N 0.703 121.200 120.500 -0.004 0.000 2.727 35 R HA 0.148 4.487 4.340 -0.000 0.000 0.410 35 R C -0.914 175.380 176.300 -0.011 0.000 1.101 35 R CA -0.200 55.895 56.100 -0.008 0.000 1.045 35 R CB 0.598 30.889 30.300 -0.014 0.000 1.380 35 R HN 0.172 nan 8.270 nan 0.000 0.587 36 E N 2.450 122.647 120.200 -0.005 0.000 1.791 36 E HA 0.130 4.480 4.350 -0.000 0.000 0.263 36 E C 0.629 177.226 176.600 -0.005 0.000 1.213 36 E CA 0.172 56.569 56.400 -0.005 0.000 0.991 36 E CB 0.170 29.870 29.700 -0.000 0.000 1.068 36 E HN 0.285 nan 8.360 nan 0.000 0.417 37 M N -0.726 118.864 119.600 -0.017 0.000 2.755 37 M HA 0.872 5.352 4.480 -0.000 0.000 0.273 37 M C -1.485 174.779 176.300 -0.059 0.000 1.278 37 M CA -1.273 54.015 55.300 -0.020 0.000 0.819 37 M CB 1.893 34.485 32.600 -0.013 0.000 1.694 37 M HN 0.137 nan 8.290 nan 0.000 0.460 38 A N 1.220 124.000 122.820 -0.067 0.000 2.454 38 A HA 0.936 5.256 4.320 -0.000 0.000 0.302 38 A C -1.375 176.124 177.584 -0.143 0.000 1.079 38 A CA -0.814 51.115 52.037 -0.180 0.000 0.731 38 A CB 1.581 20.489 19.000 -0.154 0.000 1.299 38 A HN 0.836 nan 8.150 nan 0.000 0.413 39 I N 1.955 122.379 120.570 -0.243 0.000 2.533 39 I HA 0.490 4.659 4.170 -0.000 0.000 0.290 39 I C -0.593 175.430 176.117 -0.157 0.000 1.056 39 I CA -0.496 60.724 61.300 -0.132 0.000 1.057 39 I CB 1.975 39.903 38.000 -0.120 0.000 1.240 39 I HN 0.739 nan 8.210 nan 0.000 0.423 40 I N 1.254 121.817 120.570 -0.012 0.000 2.846 40 I HA 0.782 4.952 4.170 -0.000 0.000 0.307 40 I C -0.664 175.467 176.117 0.023 0.000 1.053 40 I CA -0.394 60.900 61.300 -0.010 0.000 1.050 40 I CB 2.453 40.484 38.000 0.052 0.000 1.239 40 I HN 0.365 nan 8.210 nan 0.000 0.439 41 T N 3.135 117.654 114.554 -0.058 0.000 2.909 41 T HA 0.656 5.005 4.350 -0.000 0.000 0.299 41 T C -1.121 173.529 174.700 -0.083 0.000 1.073 41 T CA -0.237 61.878 62.100 0.025 0.000 0.999 41 T CB 1.170 70.093 68.868 0.090 0.000 1.098 41 T HN 0.411 nan 8.240 nan 0.000 0.477 42 F N 1.594 121.651 119.950 0.179 0.000 2.557 42 F HA 0.443 4.969 4.527 -0.001 0.000 0.336 42 F C 1.664 177.483 175.800 0.032 0.000 1.058 42 F CA -1.012 57.102 58.000 0.188 0.000 0.988 42 F CB 1.368 40.480 39.000 0.187 0.000 1.275 42 F HN 0.576 nan 8.300 nan 0.000 0.488 43 K N 0.050 120.561 120.400 0.185 0.000 2.362 43 K HA -0.149 4.171 4.320 -0.000 0.000 0.200 43 K C 0.583 177.114 176.600 -0.116 0.000 1.046 43 K CA 1.956 58.146 56.287 -0.162 0.000 0.952 43 K CB -0.641 31.834 32.500 -0.043 0.000 0.753 43 K HN 0.812 nan 8.250 nan 0.000 0.466 44 N N -0.570 118.149 118.700 0.032 0.000 2.461 44 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 44 N C 0.961 176.465 175.510 -0.009 0.000 1.134 44 N CA 0.250 53.307 53.050 0.011 0.000 0.878 44 N CB 0.442 38.958 38.487 0.048 0.000 0.972 44 N HN 0.385 nan 8.380 nan 0.000 0.456 45 G N 0.139 108.925 108.800 -0.023 0.000 2.232 45 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 45 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 45 G C 0.272 175.146 174.900 -0.044 0.000 0.996 45 G CA -0.113 44.958 45.100 -0.050 0.000 0.626 45 G HN 0.700 nan 8.290 nan 0.000 0.509 46 A N 0.651 123.478 122.820 0.011 0.000 2.566 46 A HA 0.530 4.850 4.320 -0.000 0.000 0.245 46 A C 0.594 178.040 177.584 -0.230 0.000 1.056 46 A CA 1.790 53.757 52.037 -0.117 0.000 0.757 46 A CB 0.092 19.144 19.000 0.087 0.000 0.979 46 A HN 0.940 nan 8.150 nan 0.000 0.508 47 T N 2.674 116.842 114.554 -0.644 0.000 2.848 47 T HA 0.672 5.022 4.350 -0.000 0.000 0.285 47 T C -0.912 173.288 174.700 -0.834 0.000 0.995 47 T CA 0.011 61.817 62.100 -0.489 0.000 0.970 47 T CB 0.597 69.302 68.868 -0.272 0.000 0.976 47 T HN 0.407 nan 8.240 nan 0.000 0.441 48 F N 1.355 121.336 119.950 0.052 0.000 2.613 48 F HA 0.595 5.122 4.527 -0.000 0.000 0.314 48 F C 0.034 175.864 175.800 0.049 0.000 1.075 48 F CA -1.203 56.836 58.000 0.065 0.000 0.945 48 F CB 1.998 41.062 39.000 0.105 0.000 1.310 48 F HN 0.484 nan 8.300 nan 0.000 0.467 49 Q N 0.055 120.004 119.800 0.248 0.000 2.399 49 Q HA 0.834 5.174 4.340 -0.000 0.000 0.276 49 Q C -1.943 174.158 176.000 0.169 0.000 1.098 49 Q CA -1.144 54.749 55.803 0.149 0.000 0.827 49 Q CB 2.528 31.326 28.738 0.100 0.000 1.386 49 Q HN 0.444 nan 8.270 nan 0.000 0.443 50 V N 2.090 122.072 119.914 0.113 0.000 2.350 50 V HA 0.193 4.313 4.120 -0.000 0.000 0.276 50 V C -0.067 176.082 176.094 0.093 0.000 1.028 50 V CA -0.543 61.825 62.300 0.114 0.000 0.860 50 V CB 0.938 32.812 31.823 0.085 0.000 0.990 50 V HN 0.780 nan 8.190 nan 0.000 0.453 51 E N 2.592 122.870 120.200 0.130 0.000 2.418 51 E HA 0.152 4.502 4.350 -0.000 0.000 0.261 51 E C -0.377 176.278 176.600 0.092 0.000 1.070 51 E CA -0.337 56.140 56.400 0.129 0.000 0.931 51 E CB 1.105 30.930 29.700 0.207 0.000 0.954 51 E HN 0.477 nan 8.360 nan 0.000 0.439 52 V N 4.605 124.568 119.914 0.082 0.000 2.599 52 V HA 0.013 4.133 4.120 -0.000 0.000 0.300 52 V C -1.998 174.162 176.094 0.110 0.000 1.034 52 V CA -1.166 61.169 62.300 0.059 0.000 1.115 52 V CB 0.151 31.999 31.823 0.042 0.000 0.934 52 V HN 0.608 nan 8.190 nan 0.000 0.485 53 P HA 0.333 nan 4.420 nan 0.000 0.264 53 P C 0.276 177.687 177.300 0.185 0.000 1.193 53 P CA 0.611 63.754 63.100 0.072 0.000 0.763 53 P CB 0.652 32.341 31.700 -0.018 0.000 0.810 54 G N 0.482 109.498 108.800 0.360 0.000 2.731 54 G HA2 0.336 4.296 3.960 -0.000 0.000 0.309 54 G HA3 0.336 4.296 3.960 -0.000 0.000 0.309 54 G C 0.682 175.613 174.900 0.053 0.000 1.273 54 G CA -0.055 45.120 45.100 0.124 0.000 0.798 54 G HN 0.316 nan 8.290 nan 0.000 0.509 55 S N -0.347 115.335 115.700 -0.030 0.000 2.481 55 S HA -0.131 4.338 4.470 -0.000 0.000 0.231 55 S C 1.829 176.361 174.600 -0.114 0.000 0.996 55 S CA 1.710 59.881 58.200 -0.048 0.000 0.942 55 S CB -0.109 63.065 63.200 -0.044 0.000 0.768 55 S HN 0.708 nan 8.310 nan 0.000 0.520 56 Q N 1.073 120.722 119.800 -0.251 0.000 2.472 56 Q HA 0.030 4.370 4.340 -0.000 0.000 0.208 56 Q C -0.500 175.244 176.000 -0.427 0.000 0.958 56 Q CA 0.700 56.275 55.803 -0.381 0.000 0.932 56 Q CB -0.624 27.802 28.738 -0.520 0.000 1.007 56 Q HN 0.776 nan 8.270 nan 0.000 0.508 57 H N 1.010 120.040 119.070 -0.067 0.000 2.469 57 H HA 0.489 5.045 4.556 -0.000 0.000 0.342 57 H C 0.095 175.416 175.328 -0.012 0.000 1.115 57 H CA -0.963 55.059 56.048 -0.042 0.000 1.204 57 H CB 1.600 31.342 29.762 -0.032 0.000 1.492 57 H HN 0.226 nan 8.280 nan 0.000 0.499 58 I N -1.014 119.635 120.570 0.133 0.000 2.834 58 I HA 0.212 4.382 4.170 -0.000 0.000 0.305 58 I C 0.389 176.554 176.117 0.079 0.000 1.008 58 I CA -0.684 60.668 61.300 0.087 0.000 1.273 58 I CB 1.029 39.074 38.000 0.075 0.000 1.432 58 I HN 0.472 nan 8.210 nan 0.000 0.557 59 D N 1.752 122.185 120.400 0.055 0.000 2.133 59 D HA -0.200 4.439 4.640 -0.000 0.000 0.195 59 D C 2.315 178.637 176.300 0.036 0.000 0.997 59 D CA 2.201 56.225 54.000 0.040 0.000 0.840 59 D CB -0.222 40.596 40.800 0.031 0.000 0.947 59 D HN 0.806 nan 8.370 nan 0.000 0.452 60 S N -0.126 115.599 115.700 0.042 0.000 2.469 60 S HA -0.166 4.303 4.470 -0.000 0.000 0.238 60 S C 1.688 176.313 174.600 0.041 0.000 0.998 60 S CA 0.772 58.996 58.200 0.040 0.000 0.957 60 S CB -0.278 62.951 63.200 0.047 0.000 0.764 60 S HN 0.323 nan 8.310 nan 0.000 0.514 61 Q N 0.400 120.227 119.800 0.046 0.000 2.398 61 Q HA 0.048 4.388 4.340 -0.000 0.000 0.204 61 Q C 2.066 178.049 176.000 -0.027 0.000 0.932 61 Q CA 0.501 56.322 55.803 0.030 0.000 0.916 61 Q CB -0.001 28.775 28.738 0.064 0.000 1.024 61 Q HN 0.547 nan 8.270 nan 0.000 0.504 62 K N 0.943 121.329 120.400 -0.023 0.000 2.057 62 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 62 K C 1.829 178.410 176.600 -0.033 0.000 1.049 62 K CA 1.201 57.460 56.287 -0.046 0.000 0.931 62 K CB -0.132 32.357 32.500 -0.019 0.000 0.714 62 K HN 0.260 nan 8.250 nan 0.000 0.440 63 K N -0.155 120.239 120.400 -0.011 0.000 2.103 63 K HA 0.077 4.396 4.320 -0.000 0.000 0.204 63 K C 2.369 178.967 176.600 -0.004 0.000 1.052 63 K CA 1.005 57.289 56.287 -0.005 0.000 0.945 63 K CB -0.220 32.282 32.500 0.004 0.000 0.722 63 K HN 0.291 nan 8.250 nan 0.000 0.443 64 A N 1.181 123.999 122.820 -0.002 0.000 1.969 64 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 64 A C 2.013 179.595 177.584 -0.003 0.000 1.169 64 A CA 1.114 53.154 52.037 0.005 0.000 0.635 64 A CB -0.448 18.564 19.000 0.019 0.000 0.810 64 A HN 0.166 nan 8.150 nan 0.000 0.445 65 I N -0.349 120.202 120.570 -0.033 0.000 2.179 65 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 65 I C 2.450 178.558 176.117 -0.014 0.000 1.088 65 I CA 1.186 62.458 61.300 -0.047 0.000 1.357 65 I CB -0.267 37.647 38.000 -0.143 0.000 1.051 65 I HN 0.262 nan 8.210 nan 0.000 0.409 66 E N 0.561 120.752 120.200 -0.014 0.000 2.058 66 E HA -0.264 4.085 4.350 -0.000 0.000 0.194 66 E C 2.146 178.755 176.600 0.016 0.000 0.997 66 E CA 1.154 57.556 56.400 0.004 0.000 0.801 66 E CB -0.478 29.222 29.700 0.000 0.000 0.746 66 E HN 0.419 nan 8.360 nan 0.000 0.450 67 R N 0.219 120.726 120.500 0.012 0.000 2.091 67 R HA -0.163 4.176 4.340 -0.000 0.000 0.238 67 R C 2.360 178.675 176.300 0.025 0.000 1.136 67 R CA 1.888 57.998 56.100 0.015 0.000 0.959 67 R CB -0.238 30.070 30.300 0.012 0.000 0.856 67 R HN 0.096 nan 8.270 nan 0.000 0.437 68 M N 1.152 120.770 119.600 0.030 0.000 2.117 68 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 68 M C 1.629 177.971 176.300 0.071 0.000 1.065 68 M CA 1.843 57.169 55.300 0.045 0.000 1.114 68 M CB 0.013 32.641 32.600 0.047 0.000 1.361 68 M HN 0.025 nan 8.290 nan 0.000 0.408 69 K N -0.179 120.269 120.400 0.079 0.000 2.097 69 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 69 K C 1.626 178.293 176.600 0.111 0.000 1.049 69 K CA 1.469 57.837 56.287 0.134 0.000 0.933 69 K CB -0.341 32.232 32.500 0.122 0.000 0.717 69 K HN 0.382 nan 8.250 nan 0.000 0.442 70 D N 0.202 120.634 120.400 0.054 0.000 2.097 70 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 70 D C 1.869 178.164 176.300 -0.008 0.000 0.989 70 D CA 1.342 55.349 54.000 0.013 0.000 0.827 70 D CB -0.412 40.393 40.800 0.008 0.000 0.966 70 D HN 0.108 nan 8.370 nan 0.000 0.456 71 T N 1.169 115.731 114.554 0.014 0.000 2.746 71 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 71 T C 2.194 176.902 174.700 0.013 0.000 1.039 71 T CA 0.579 62.685 62.100 0.010 0.000 1.142 71 T CB -0.250 68.631 68.868 0.022 0.000 0.866 71 T HN 0.123 nan 8.240 nan 0.000 0.444 72 L N 0.436 121.691 121.223 0.053 0.000 2.093 72 L HA -0.055 4.284 4.340 -0.000 0.000 0.208 72 L C 2.854 179.683 176.870 -0.068 0.000 1.085 72 L CA 1.285 56.180 54.840 0.092 0.000 0.755 72 L CB -0.520 41.681 42.059 0.236 0.000 0.904 72 L HN 0.179 nan 8.230 nan 0.000 0.435 73 R N 0.425 120.757 120.500 -0.280 0.000 2.073 73 R HA -0.212 4.128 4.340 -0.000 0.000 0.234 73 R C 2.285 178.413 176.300 -0.287 0.000 1.134 73 R CA 1.777 57.462 56.100 -0.691 0.000 0.952 73 R CB -0.227 29.739 30.300 -0.556 0.000 0.850 73 R HN 0.201 nan 8.270 nan 0.000 0.433 74 I N 0.807 121.288 120.570 -0.149 0.000 2.500 74 I HA -0.027 4.143 4.170 -0.000 0.000 0.252 74 I C 2.023 178.098 176.117 -0.070 0.000 1.142 74 I CA 1.216 62.460 61.300 -0.094 0.000 1.451 74 I CB -0.182 37.780 38.000 -0.063 0.000 1.093 74 I HN 0.270 nan 8.210 nan 0.000 0.430 75 A N -0.137 122.661 122.820 -0.037 0.000 1.908 75 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 75 A C 2.382 179.956 177.584 -0.017 0.000 1.181 75 A CA 2.107 54.139 52.037 -0.007 0.000 0.627 75 A CB -1.361 17.663 19.000 0.040 0.000 0.818 75 A HN 0.608 nan 8.150 nan 0.000 0.445 76 Y N 0.093 120.328 120.300 -0.108 0.000 2.114 76 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 76 Y C 1.931 177.767 175.900 -0.106 0.000 1.143 76 Y CA 1.745 59.780 58.100 -0.108 0.000 1.135 76 Y CB -0.394 37.986 38.460 -0.134 0.000 0.980 76 Y HN 0.174 nan 8.280 nan 0.000 0.499 77 L N 0.332 121.386 121.223 -0.282 0.000 2.131 77 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 77 L C 2.435 179.143 176.870 -0.270 0.000 1.092 77 L CA 2.466 57.119 54.840 -0.311 0.000 0.759 77 L CB -1.826 40.160 42.059 -0.122 0.000 0.903 77 L HN 0.602 nan 8.230 nan 0.000 0.435 78 T N -4.722 109.717 114.554 -0.192 0.000 3.107 78 T HA 0.080 4.430 4.350 -0.000 0.000 0.249 78 T C 0.687 175.308 174.700 -0.132 0.000 1.096 78 T CA 0.031 62.051 62.100 -0.133 0.000 1.012 78 T CB -0.194 68.626 68.868 -0.080 0.000 0.977 78 T HN 0.419 nan 8.240 nan 0.000 0.527 79 E N 0.447 120.535 120.200 -0.187 0.000 2.539 79 E HA -0.190 4.159 4.350 -0.000 0.000 0.253 79 E C 0.308 176.880 176.600 -0.047 0.000 1.145 79 E CA 0.042 56.364 56.400 -0.131 0.000 0.738 79 E CB -2.217 27.415 29.700 -0.115 0.000 1.308 79 E HN 0.846 nan 8.360 nan 0.000 0.409 80 A N 1.455 124.256 122.820 -0.032 0.000 2.511 80 A HA 0.158 4.478 4.320 -0.000 0.000 0.242 80 A C 0.505 178.116 177.584 0.045 0.000 1.069 80 A CA 0.198 52.237 52.037 0.004 0.000 0.763 80 A CB 0.463 19.465 19.000 0.004 0.000 1.001 80 A HN 0.242 nan 8.150 nan 0.000 0.498 81 K N 2.353 122.782 120.400 0.049 0.000 2.383 81 K HA 0.318 4.638 4.320 -0.000 0.000 0.286 81 K C -0.241 176.411 176.600 0.087 0.000 1.051 81 K CA -0.268 56.065 56.287 0.077 0.000 0.974 81 K CB 0.547 33.079 32.500 0.053 0.000 0.968 81 K HN 0.652 nan 8.250 nan 0.000 0.475 82 V N 4.207 124.208 119.914 0.145 0.000 2.461 82 V HA 0.117 4.236 4.120 -0.000 0.000 0.275 82 V C 0.844 176.962 176.094 0.041 0.000 1.047 82 V CA 0.015 62.385 62.300 0.117 0.000 0.955 82 V CB 1.398 33.342 31.823 0.201 0.000 0.988 82 V HN 1.080 nan 8.190 nan 0.000 0.471 83 E N 5.217 125.421 120.200 0.006 0.000 2.011 83 E HA 0.102 4.452 4.350 -0.000 0.000 0.191 83 E C 0.307 176.872 176.600 -0.059 0.000 0.979 83 E CA 0.643 57.030 56.400 -0.021 0.000 0.822 83 E CB 0.321 30.011 29.700 -0.017 0.000 0.782 83 E HN 0.790 nan 8.360 nan 0.000 0.459 84 K N -0.018 120.343 120.400 -0.065 0.000 2.395 84 K HA 0.524 4.844 4.320 -0.000 0.000 0.247 84 K C -1.109 175.418 176.600 -0.122 0.000 0.973 84 K CA -0.613 55.617 56.287 -0.094 0.000 0.828 84 K CB 2.217 34.673 32.500 -0.074 0.000 1.272 84 K HN 0.070 nan 8.250 nan 0.000 0.439 85 L N 1.051 122.171 121.223 -0.171 0.000 2.365 85 L HA 0.451 4.791 4.340 -0.000 0.000 0.273 85 L C -0.773 175.996 176.870 -0.169 0.000 1.000 85 L CA -1.057 53.651 54.840 -0.221 0.000 0.819 85 L CB 1.983 43.770 42.059 -0.454 0.000 1.284 85 L HN 0.680 nan 8.230 nan 0.000 0.418 86 c N 4.876 123.366 118.600 -0.183 0.000 2.347 86 c HA 0.743 5.313 4.570 -0.000 0.000 0.353 86 c C 0.151 174.071 174.090 -0.282 0.000 1.273 86 c CA -0.386 55.811 56.329 -0.219 0.000 1.861 86 c CB -0.096 42.254 42.510 -0.267 0.000 2.420 86 c HN 0.609 nan 8.230 nan 0.000 0.542 87 V N 4.747 124.526 119.914 -0.224 0.000 3.007 87 V HA 0.683 4.803 4.120 -0.000 0.000 0.311 87 V C -0.944 175.025 176.094 -0.208 0.000 1.120 87 V CA -0.896 61.307 62.300 -0.162 0.000 0.980 87 V CB 1.727 33.620 31.823 0.117 0.000 1.033 87 V HN 0.915 nan 8.190 nan 0.000 0.429 88 W N 3.763 125.075 121.300 0.020 0.000 2.358 88 W HA 0.314 4.974 4.660 -0.000 0.000 0.307 88 W C 0.669 177.152 176.519 -0.059 0.000 1.203 88 W CA -0.088 57.258 57.345 0.001 0.000 1.279 88 W CB 1.212 30.690 29.460 0.029 0.000 1.264 88 W HN 1.024 nan 8.180 nan 0.000 0.474 89 N N 1.439 120.145 118.700 0.009 0.000 2.383 89 N HA -0.157 4.583 4.740 -0.000 0.000 0.192 89 N C 0.308 175.872 175.510 0.089 0.000 1.141 89 N CA 0.220 53.084 53.050 -0.310 0.000 0.851 89 N CB -0.440 37.877 38.487 -0.283 0.000 0.976 89 N HN 0.270 nan 8.380 nan 0.000 0.465 90 N N -0.107 118.704 118.700 0.186 0.000 2.273 90 N HA 0.077 4.817 4.740 -0.000 0.000 0.231 90 N C -0.635 174.973 175.510 0.164 0.000 1.134 90 N CA -0.145 53.004 53.050 0.166 0.000 0.856 90 N CB 0.400 38.959 38.487 0.119 0.000 1.068 90 N HN -0.024 nan 8.380 nan 0.000 0.510 91 K N -0.192 120.357 120.400 0.248 0.000 2.435 91 K HA 0.478 4.798 4.320 -0.000 0.000 0.251 91 K C -0.958 175.772 176.600 0.218 0.000 0.954 91 K CA -0.399 56.003 56.287 0.193 0.000 0.820 91 K CB 2.053 34.663 32.500 0.182 0.000 1.292 91 K HN -0.070 nan 8.250 nan 0.000 0.436 92 T N 3.170 117.779 114.554 0.092 0.000 2.840 92 T HA 0.401 4.750 4.350 -0.000 0.000 0.287 92 T C -2.374 172.324 174.700 -0.004 0.000 0.991 92 T CA -1.309 60.792 62.100 0.001 0.000 0.964 92 T CB 1.548 70.399 68.868 -0.029 0.000 0.954 92 T HN 0.284 nan 8.240 nan 0.000 0.438 93 P HA 0.239 nan 4.420 nan 0.000 0.272 93 P C -0.155 177.190 177.300 0.075 0.000 1.240 93 P CA -0.562 62.490 63.100 -0.081 0.000 0.791 93 P CB 0.351 31.999 31.700 -0.087 0.000 0.978 94 H N -0.355 118.756 119.070 0.068 0.000 3.064 94 H HA 0.227 4.783 4.556 -0.000 0.000 0.329 94 H C 0.386 175.893 175.328 0.298 0.000 1.020 94 H CA 0.009 56.183 56.048 0.210 0.000 1.402 94 H CB -0.235 29.689 29.762 0.269 0.000 1.379 94 H HN 0.421 nan 8.280 nan 0.000 0.594 95 A N 4.870 127.965 122.820 0.458 0.000 2.290 95 A HA 0.407 4.727 4.320 -0.000 0.000 0.310 95 A C 0.375 178.210 177.584 0.419 0.000 1.202 95 A CA -0.702 51.591 52.037 0.428 0.000 0.837 95 A CB 0.206 19.467 19.000 0.436 0.000 1.139 95 A HN 0.683 nan 8.150 nan 0.000 0.509 96 I N 2.389 123.136 120.570 0.294 0.000 2.471 96 I HA 0.205 4.374 4.170 -0.000 0.000 0.286 96 I C 1.298 177.478 176.117 0.105 0.000 1.079 96 I CA 0.135 61.506 61.300 0.118 0.000 1.398 96 I CB 1.569 39.617 38.000 0.080 0.000 1.403 96 I HN 0.795 nan 8.210 nan 0.000 0.530 97 A N 5.354 128.035 122.820 -0.232 0.000 2.035 97 A HA 0.709 5.029 4.320 -0.000 0.000 0.208 97 A C 0.794 178.239 177.584 -0.233 0.000 1.206 97 A CA 0.695 52.472 52.037 -0.433 0.000 0.773 97 A CB 0.281 18.535 19.000 -1.243 0.000 0.878 97 A HN 0.755 nan 8.150 nan 0.000 0.469 98 A N -1.017 121.681 122.820 -0.203 0.000 2.604 98 A HA 0.669 4.989 4.320 -0.000 0.000 0.295 98 A C -1.311 176.211 177.584 -0.104 0.000 1.067 98 A CA -0.253 51.708 52.037 -0.128 0.000 0.683 98 A CB 0.684 19.601 19.000 -0.138 0.000 1.281 98 A HN 0.655 nan 8.150 nan 0.000 0.407 99 I N 1.054 121.587 120.570 -0.062 0.000 2.647 99 I HA 0.712 4.882 4.170 -0.000 0.000 0.295 99 I C -0.328 175.770 176.117 -0.032 0.000 1.078 99 I CA -0.391 60.881 61.300 -0.047 0.000 1.048 99 I CB 2.286 40.279 38.000 -0.012 0.000 1.239 99 I HN 0.899 nan 8.210 nan 0.000 0.421 100 S N 7.234 122.915 115.700 -0.031 0.000 2.500 100 S HA 0.721 5.191 4.470 -0.000 0.000 0.301 100 S C -0.863 173.734 174.600 -0.005 0.000 1.092 100 S CA -0.869 57.319 58.200 -0.019 0.000 1.030 100 S CB 1.872 65.056 63.200 -0.027 0.000 1.031 100 S HN 0.632 nan 8.310 nan 0.000 0.483 101 M N 2.344 121.945 119.600 0.003 0.000 2.393 101 M HA 0.795 5.275 4.480 -0.000 0.000 0.316 101 M C -0.569 175.735 176.300 0.007 0.000 1.087 101 M CA -0.481 54.827 55.300 0.013 0.000 0.937 101 M CB 2.258 34.869 32.600 0.018 0.000 1.668 101 M HN 1.068 nan 8.290 nan 0.000 0.438 102 A N 2.543 125.369 122.820 0.010 0.000 2.599 102 A HA 0.709 5.028 4.320 -0.000 0.000 0.294 102 A C -1.765 175.825 177.584 0.009 0.000 1.055 102 A CA -0.858 51.182 52.037 0.005 0.000 0.683 102 A CB 1.662 20.662 19.000 -0.000 0.000 1.278 102 A HN 0.747 nan 8.150 nan 0.000 0.412 103 N N 0.000 118.704 118.700 0.007 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 38.492 38.487 0.008 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667