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 3f3b_1_A DATA FIRST_RESID 4 DATA SEQUENCE RQXLIHRCDI YHEAAQAPSA GRFGIPADRL QPVISYPDTP DEQDVPCYFT DATA SEQUENCE EKTQQLIQEE PDQTVYHSFL VHFPLSADIR VNDKIIWENH KYILKLPKRI DATA SEQUENCE RHHHWEVVAV RDESL 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.244 176.300 -0.094 0.000 0.893 4 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 4 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 8 I N 3.075 123.355 120.570 -0.483 0.000 2.371 8 I HA 0.350 4.520 4.170 0.000 0.000 0.290 8 I C 0.292 176.109 176.117 -0.501 0.000 1.028 8 I CA 0.157 61.199 61.300 -0.430 0.000 1.345 8 I CB 0.497 38.372 38.000 -0.207 0.000 1.407 8 I HN 0.332 nan 8.210 nan 0.000 0.501 9 H N 6.300 125.179 119.070 -0.317 0.000 2.676 9 H HA 0.639 5.195 4.556 0.000 0.000 0.352 9 H C -0.309 174.994 175.328 -0.042 0.000 1.193 9 H CA -0.850 55.070 56.048 -0.213 0.000 1.243 9 H CB 1.361 30.738 29.762 -0.642 0.000 1.751 9 H HN 0.261 nan 8.280 nan 0.000 0.567 10 R N 0.916 121.600 120.500 0.307 0.000 2.561 10 R HA 0.418 4.758 4.340 0.000 0.000 0.297 10 R C -0.576 175.945 176.300 0.368 0.000 0.969 10 R CA -0.488 55.766 56.100 0.257 0.000 0.879 10 R CB 1.355 31.768 30.300 0.187 0.000 1.178 10 R HN 0.809 nan 8.270 nan 0.000 0.445 11 C N -0.855 118.639 119.300 0.323 0.000 3.080 11 C HA 0.683 5.143 4.460 0.000 0.000 0.307 11 C C -0.891 174.251 174.990 0.252 0.000 1.311 11 C CA -0.943 58.291 59.018 0.361 0.000 1.533 11 C CB 2.232 30.241 27.740 0.449 0.000 1.970 11 C HN 0.641 nan 8.230 nan 0.000 0.467 12 D N 0.909 121.450 120.400 0.235 0.000 2.185 12 D HA 0.695 5.335 4.640 0.000 0.000 0.247 12 D C -0.502 175.876 176.300 0.130 0.000 1.027 12 D CA 0.046 54.114 54.000 0.113 0.000 0.861 12 D CB 1.763 42.622 40.800 0.097 0.000 1.202 12 D HN 0.634 nan 8.370 nan 0.000 0.453 13 I N 1.594 122.122 120.570 -0.068 0.000 2.474 13 I HA 0.338 4.508 4.170 0.000 0.000 0.294 13 I C -0.897 175.028 176.117 -0.320 0.000 1.005 13 I CA -0.897 60.361 61.300 -0.070 0.000 1.113 13 I CB 1.326 39.240 38.000 -0.143 0.000 1.289 13 I HN 0.180 nan 8.210 nan 0.000 0.436 14 Y N 3.653 123.819 120.300 -0.223 0.000 2.361 14 Y HA 0.448 4.998 4.550 0.000 0.000 0.337 14 Y C -0.107 175.794 175.900 0.002 0.000 0.965 14 Y CA -1.034 56.961 58.100 -0.175 0.000 1.091 14 Y CB 1.402 39.772 38.460 -0.150 0.000 1.182 14 Y HN 0.440 nan 8.280 nan 0.000 0.450 15 H N 1.900 121.136 119.070 0.277 0.000 2.467 15 H HA 0.216 4.772 4.556 0.000 0.000 0.331 15 H C -0.183 175.279 175.328 0.224 0.000 1.120 15 H CA -0.807 55.368 56.048 0.212 0.000 1.270 15 H CB 1.144 30.945 29.762 0.064 0.000 1.466 15 H HN 0.630 nan 8.280 nan 0.000 0.504 16 E N 1.005 121.333 120.200 0.213 0.000 2.413 16 E HA 0.403 4.753 4.350 0.000 0.000 0.263 16 E C -0.305 176.282 176.600 -0.022 0.000 1.015 16 E CA -0.089 56.247 56.400 -0.107 0.000 0.916 16 E CB 1.119 30.717 29.700 -0.170 0.000 0.947 16 E HN 0.665 nan 8.360 nan 0.000 0.440 17 A N 1.452 124.235 122.820 -0.062 0.000 2.515 17 A HA 0.649 4.969 4.320 0.000 0.000 0.298 17 A C -0.777 176.781 177.584 -0.043 0.000 1.059 17 A CA -0.425 51.600 52.037 -0.020 0.000 0.698 17 A CB 1.623 20.638 19.000 0.026 0.000 1.289 17 A HN 0.556 nan 8.150 nan 0.000 0.404 18 A N 1.808 124.610 122.820 -0.031 0.000 2.409 18 A HA 0.555 4.875 4.320 0.000 0.000 0.267 18 A C 0.079 177.650 177.584 -0.021 0.000 1.127 18 A CA -0.224 51.794 52.037 -0.032 0.000 0.795 18 A CB 0.037 19.021 19.000 -0.026 0.000 1.061 18 A HN 0.726 nan 8.150 nan 0.000 0.502 19 Q N 1.037 120.823 119.800 -0.023 0.000 2.260 19 Q HA 0.488 4.828 4.340 0.000 0.000 0.242 19 Q C 0.384 176.379 176.000 -0.009 0.000 0.932 19 Q CA -0.157 55.638 55.803 -0.013 0.000 0.891 19 Q CB 1.334 30.063 28.738 -0.015 0.000 1.222 19 Q HN 0.853 nan 8.270 nan 0.000 0.453 20 A N 3.257 126.075 122.820 -0.004 0.000 2.567 20 A HA 0.223 4.543 4.320 0.000 0.000 0.240 20 A C -1.821 175.761 177.584 -0.003 0.000 1.053 20 A CA -0.700 51.336 52.037 -0.002 0.000 0.755 20 A CB -0.899 18.102 19.000 0.001 0.000 0.978 20 A HN 0.415 nan 8.150 nan 0.000 0.507 21 P HA 0.108 nan 4.420 nan 0.000 0.260 21 P C -0.351 176.949 177.300 -0.000 0.000 1.172 21 P CA 0.682 63.780 63.100 -0.003 0.000 0.760 21 P CB 0.594 32.293 31.700 -0.002 0.000 0.773 22 S N 2.729 118.428 115.700 -0.000 0.000 2.721 22 S HA 0.579 5.049 4.470 0.000 0.000 0.264 22 S C -0.385 174.218 174.600 0.005 0.000 1.161 22 S CA -0.662 57.540 58.200 0.003 0.000 1.113 22 S CB 0.105 63.306 63.200 0.002 0.000 1.079 22 S HN 0.542 nan 8.310 nan 0.000 0.479 23 A N 3.523 126.349 122.820 0.011 0.000 2.580 23 A HA 0.489 4.809 4.320 0.000 0.000 0.244 23 A C 0.861 178.456 177.584 0.018 0.000 1.045 23 A CA 0.685 52.733 52.037 0.017 0.000 0.761 23 A CB -0.444 18.572 19.000 0.027 0.000 0.962 23 A HN 1.049 nan 8.150 nan 0.000 0.512 24 G N 1.411 110.217 108.800 0.010 0.000 2.454 24 G HA2 0.575 4.535 3.960 0.000 0.000 0.329 24 G HA3 0.575 4.535 3.960 0.000 0.000 0.329 24 G C -0.402 174.493 174.900 -0.008 0.000 1.177 24 G CA -1.058 44.041 45.100 -0.001 0.000 0.951 24 G HN 1.067 nan 8.290 nan 0.000 0.485 25 R N 0.073 120.551 120.500 -0.036 0.000 2.002 25 R HA -0.212 4.128 4.340 0.000 0.000 0.346 25 R C -0.081 176.227 176.300 0.014 0.000 1.193 25 R CA 0.716 56.736 56.100 -0.132 0.000 1.111 25 R CB -1.703 28.457 30.300 -0.233 0.000 3.159 25 R HN 0.838 nan 8.270 nan 0.000 0.494 26 F N -1.006 118.941 119.950 -0.004 0.000 2.973 26 F HA -0.304 4.223 4.527 0.000 0.000 0.299 26 F C 1.599 177.397 175.800 -0.003 0.000 0.737 26 F CA 0.680 58.678 58.000 -0.003 0.000 1.151 26 F CB -1.425 37.572 39.000 -0.003 0.000 1.440 26 F HN 1.047 nan 8.300 nan 0.000 0.367 27 G N 0.941 109.843 108.800 0.169 0.000 2.305 27 G HA2 -0.302 3.658 3.960 0.000 0.000 0.287 27 G HA3 -0.302 3.658 3.960 0.000 0.000 0.287 27 G C -0.049 174.898 174.900 0.077 0.000 1.036 27 G CA 0.194 45.349 45.100 0.092 0.000 0.887 27 G HN 0.338 nan 8.290 nan 0.000 0.505 28 I N 1.087 121.708 120.570 0.085 0.000 2.775 28 I HA 0.201 4.371 4.170 0.000 0.000 0.290 28 I C -1.318 174.820 176.117 0.035 0.000 1.203 28 I CA -1.858 59.480 61.300 0.062 0.000 1.433 28 I CB 0.286 38.318 38.000 0.052 0.000 1.354 28 I HN -0.026 nan 8.210 nan 0.000 0.579 29 P HA 0.062 nan 4.420 nan 0.000 0.264 29 P C -0.795 176.512 177.300 0.010 0.000 1.183 29 P CA -0.077 63.033 63.100 0.016 0.000 0.763 29 P CB 0.424 32.132 31.700 0.014 0.000 0.807 30 A N 2.893 125.716 122.820 0.006 0.000 2.445 30 A HA 0.129 4.449 4.320 0.000 0.000 0.242 30 A C 0.379 177.962 177.584 -0.002 0.000 1.075 30 A CA 0.028 52.065 52.037 0.000 0.000 0.777 30 A CB -0.084 18.915 19.000 -0.002 0.000 1.013 30 A HN 0.484 nan 8.150 nan 0.000 0.493 31 D N 0.628 121.025 120.400 -0.005 0.000 2.225 31 D HA 0.224 4.864 4.640 0.000 0.000 0.248 31 D C 1.116 177.410 176.300 -0.009 0.000 1.096 31 D CA -0.288 53.709 54.000 -0.006 0.000 0.863 31 D CB 0.795 41.590 40.800 -0.008 0.000 1.156 31 D HN 0.535 nan 8.370 nan 0.000 0.450 32 R N 2.539 123.034 120.500 -0.008 0.000 2.115 32 R HA -0.056 4.284 4.340 0.000 0.000 0.226 32 R C 1.512 177.804 176.300 -0.012 0.000 1.100 32 R CA 0.379 56.473 56.100 -0.009 0.000 0.980 32 R CB 0.043 30.338 30.300 -0.008 0.000 0.875 32 R HN 0.295 nan 8.270 nan 0.000 0.445 33 L N 0.651 121.867 121.223 -0.012 0.000 2.627 33 L HA 0.041 4.382 4.340 0.000 0.000 0.233 33 L C -0.062 176.798 176.870 -0.017 0.000 1.144 33 L CA 1.046 55.878 54.840 -0.014 0.000 0.892 33 L CB 0.213 42.265 42.059 -0.012 0.000 1.039 33 L HN -0.036 nan 8.230 nan 0.000 0.442 34 Q N -0.257 119.533 119.800 -0.017 0.000 3.712 34 Q HA 0.352 4.692 4.340 0.000 0.000 0.242 34 Q C -2.588 173.399 176.000 -0.022 0.000 0.837 34 Q CA -1.506 54.285 55.803 -0.020 0.000 0.826 34 Q CB 0.593 29.320 28.738 -0.019 0.000 1.529 34 Q HN 0.080 nan 8.270 nan 0.000 0.405 35 P HA 0.151 nan 4.420 nan 0.000 0.275 35 P C -0.773 176.508 177.300 -0.032 0.000 1.266 35 P CA -0.511 62.574 63.100 -0.025 0.000 0.793 35 P CB 0.765 32.449 31.700 -0.026 0.000 1.074 36 V N 2.390 122.285 119.914 -0.032 0.000 2.385 36 V HA 0.159 4.279 4.120 0.000 0.000 0.269 36 V C 0.211 176.273 176.094 -0.053 0.000 1.043 36 V CA -0.286 61.991 62.300 -0.039 0.000 0.906 36 V CB 0.121 31.926 31.823 -0.030 0.000 0.995 36 V HN 0.289 nan 8.190 nan 0.000 0.467 37 I N 5.391 125.917 120.570 -0.073 0.000 2.331 37 I HA 0.657 4.827 4.170 0.000 0.000 0.292 37 I C 0.393 176.415 176.117 -0.159 0.000 0.998 37 I CA 0.297 61.530 61.300 -0.111 0.000 1.267 37 I CB 1.134 39.060 38.000 -0.123 0.000 1.386 37 I HN 0.823 nan 8.210 nan 0.000 0.476 38 S N 5.302 120.886 115.700 -0.193 0.000 2.636 38 S HA 0.646 5.117 4.470 0.000 0.000 0.268 38 S C -1.302 173.149 174.600 -0.249 0.000 1.159 38 S CA -0.926 57.130 58.200 -0.241 0.000 0.815 38 S CB 1.278 64.428 63.200 -0.084 0.000 1.130 38 S HN 0.318 nan 8.310 nan 0.000 0.471 39 Y N 1.535 121.850 120.300 0.026 0.000 2.376 39 Y HA 0.641 5.191 4.550 0.000 0.000 0.325 39 Y C -1.781 174.170 175.900 0.084 0.000 1.199 39 Y CA -1.680 56.459 58.100 0.066 0.000 1.206 39 Y CB 0.735 39.214 38.460 0.031 0.000 1.229 39 Y HN 0.543 nan 8.280 nan 0.000 0.480 40 P HA 0.108 nan 4.420 nan 0.000 0.276 40 P C -0.451 176.999 177.300 0.250 0.000 1.261 40 P CA -0.215 63.012 63.100 0.213 0.000 0.800 40 P CB 1.387 33.185 31.700 0.163 0.000 1.066 41 D N -0.726 119.771 120.400 0.163 0.000 2.117 41 D HA -0.058 4.582 4.640 0.000 0.000 0.198 41 D C 0.909 177.341 176.300 0.219 0.000 0.982 41 D CA 1.536 55.626 54.000 0.151 0.000 0.828 41 D CB -0.367 40.486 40.800 0.087 0.000 0.967 41 D HN 0.544 nan 8.370 nan 0.000 0.464 42 T N -1.902 112.741 114.554 0.148 0.000 2.925 42 T HA 0.586 4.936 4.350 0.000 0.000 0.285 42 T C -2.804 171.792 174.700 -0.174 0.000 1.021 42 T CA -2.184 59.951 62.100 0.058 0.000 1.042 42 T CB 1.982 70.850 68.868 -0.001 0.000 1.037 42 T HN -0.307 nan 8.240 nan 0.000 0.481 43 P HA 0.195 nan 4.420 nan 0.000 0.268 43 P C 0.237 177.246 177.300 -0.486 0.000 1.205 43 P CA -0.160 62.380 63.100 -0.933 0.000 0.771 43 P CB 0.470 31.792 31.700 -0.631 0.000 0.858 44 D N 1.446 121.544 120.400 -0.505 0.000 2.162 44 D HA -0.027 4.613 4.640 0.000 0.000 0.203 44 D C 0.130 176.290 176.300 -0.234 0.000 0.967 44 D CA 1.324 55.145 54.000 -0.298 0.000 0.840 44 D CB 0.470 41.055 40.800 -0.358 0.000 0.972 44 D HN 0.530 nan 8.370 nan 0.000 0.482 45 E N 0.149 120.178 120.200 -0.284 0.000 2.256 45 E HA 0.439 4.789 4.350 0.000 0.000 0.267 45 E C -0.813 175.701 176.600 -0.143 0.000 0.892 45 E CA -0.478 55.825 56.400 -0.162 0.000 0.775 45 E CB 2.592 32.211 29.700 -0.134 0.000 1.207 45 E HN -0.142 nan 8.360 nan 0.000 0.420 46 Q N 1.175 120.934 119.800 -0.068 0.000 2.394 46 Q HA 0.187 4.527 4.340 0.000 0.000 0.273 46 Q C -1.434 174.579 176.000 0.022 0.000 1.089 46 Q CA -0.569 55.214 55.803 -0.033 0.000 0.812 46 Q CB 1.495 30.210 28.738 -0.038 0.000 1.353 46 Q HN 0.546 nan 8.270 nan 0.000 0.438 47 D N 0.948 121.381 120.400 0.055 0.000 2.704 47 D HA -0.160 4.481 4.640 0.000 0.000 0.232 47 D C -1.346 175.013 176.300 0.098 0.000 1.183 47 D CA 0.467 54.517 54.000 0.084 0.000 0.647 47 D CB -0.573 40.263 40.800 0.061 0.000 1.013 47 D HN 0.175 nan 8.370 nan 0.000 0.415 48 V N 1.621 121.613 119.914 0.130 0.000 2.530 48 V HA 0.389 4.509 4.120 0.000 0.000 0.282 48 V C -1.362 174.849 176.094 0.195 0.000 1.048 48 V CA -0.970 61.427 62.300 0.161 0.000 0.997 48 V CB 1.254 33.192 31.823 0.191 0.000 0.987 48 V HN 0.250 nan 8.190 nan 0.000 0.477 49 P HA 0.399 nan 4.420 nan 0.000 0.280 49 P C -0.757 176.601 177.300 0.097 0.000 1.244 49 P CA -0.107 63.054 63.100 0.101 0.000 0.784 49 P CB 1.164 32.905 31.700 0.069 0.000 0.913 50 C N 2.236 121.507 119.300 -0.048 0.000 3.295 50 C HA 0.868 5.328 4.460 0.000 0.000 0.341 50 C C -1.584 173.203 174.990 -0.339 0.000 1.418 50 C CA -1.040 57.844 59.018 -0.223 0.000 1.240 50 C CB 0.912 28.411 27.740 -0.402 0.000 1.562 50 C HN 0.724 nan 8.230 nan 0.000 0.457 51 Y N -0.935 119.070 120.300 -0.492 0.000 2.571 51 Y HA 0.881 5.431 4.550 0.000 0.000 0.341 51 Y C -1.714 173.966 175.900 -0.367 0.000 1.076 51 Y CA -1.627 56.073 58.100 -0.667 0.000 1.029 51 Y CB 0.689 38.840 38.460 -0.516 0.000 1.308 51 Y HN 0.643 nan 8.280 nan 0.000 0.461 52 F N 0.944 120.800 119.950 -0.156 0.000 2.523 52 F HA 0.885 5.412 4.527 0.000 0.000 0.329 52 F C 0.417 176.199 175.800 -0.030 0.000 1.061 52 F CA -0.746 57.147 58.000 -0.178 0.000 0.967 52 F CB 2.029 40.722 39.000 -0.513 0.000 1.218 52 F HN 0.800 nan 8.300 nan 0.000 0.480 53 T N -3.571 111.165 114.554 0.303 0.000 2.696 53 T HA 0.420 4.770 4.350 0.000 0.000 0.291 53 T C -0.589 174.239 174.700 0.214 0.000 1.095 53 T CA -0.990 61.251 62.100 0.236 0.000 1.026 53 T CB 1.558 70.590 68.868 0.273 0.000 1.390 53 T HN 0.674 nan 8.240 nan 0.000 0.513 54 E N 0.371 120.673 120.200 0.170 0.000 2.294 54 E HA -0.199 4.151 4.350 0.000 0.000 0.228 54 E C -0.557 176.142 176.600 0.166 0.000 1.253 54 E CA 0.442 56.927 56.400 0.142 0.000 0.716 54 E CB -1.430 28.338 29.700 0.113 0.000 1.184 54 E HN 0.517 nan 8.360 nan 0.000 0.374 55 K N 0.937 121.456 120.400 0.199 0.000 2.382 55 K HA 0.231 4.551 4.320 0.000 0.000 0.275 55 K C 0.189 176.952 176.600 0.270 0.000 1.009 55 K CA 0.423 56.877 56.287 0.278 0.000 0.970 55 K CB 0.900 33.584 32.500 0.306 0.000 0.934 55 K HN -0.055 nan 8.250 nan 0.000 0.479 56 T N 2.693 117.438 114.554 0.317 0.000 2.861 56 T HA 0.246 4.596 4.350 0.000 0.000 0.287 56 T C -0.675 174.177 174.700 0.252 0.000 1.003 56 T CA -0.779 61.464 62.100 0.238 0.000 0.977 56 T CB 1.686 70.685 68.868 0.219 0.000 0.996 56 T HN 0.442 nan 8.240 nan 0.000 0.448 57 Q N 1.434 121.303 119.800 0.114 0.000 2.378 57 Q HA 0.702 5.042 4.340 0.000 0.000 0.276 57 Q C -0.796 175.219 176.000 0.024 0.000 1.083 57 Q CA -1.060 54.749 55.803 0.010 0.000 0.856 57 Q CB 2.271 30.933 28.738 -0.127 0.000 1.383 57 Q HN 0.689 nan 8.270 nan 0.000 0.458 58 Q N 0.332 120.131 119.800 -0.003 0.000 2.426 58 Q HA 0.465 4.805 4.340 0.000 0.000 0.278 58 Q C -1.930 174.053 176.000 -0.028 0.000 1.007 58 Q CA -0.892 54.894 55.803 -0.028 0.000 0.850 58 Q CB 1.190 29.893 28.738 -0.058 0.000 1.427 58 Q HN 0.509 nan 8.270 nan 0.000 0.391 59 L N 4.246 125.449 121.223 -0.034 0.000 2.281 59 L HA 0.356 4.697 4.340 0.000 0.000 0.285 59 L C 0.256 177.115 176.870 -0.019 0.000 1.074 59 L CA -0.001 54.824 54.840 -0.025 0.000 0.817 59 L CB 1.027 43.071 42.059 -0.024 0.000 1.168 59 L HN 0.847 nan 8.230 nan 0.000 0.434 60 I N 1.110 121.675 120.570 -0.008 0.000 4.018 60 I HA 0.374 4.544 4.170 0.000 0.000 0.337 60 I C 0.096 176.213 176.117 0.000 0.000 1.327 60 I CA -0.132 61.167 61.300 -0.001 0.000 1.100 60 I CB 0.153 38.160 38.000 0.013 0.000 1.025 60 I HN 0.669 nan 8.210 nan 0.000 0.396 61 Q N 1.375 121.173 119.800 -0.002 0.000 2.527 61 Q HA 0.453 4.793 4.340 0.000 0.000 0.280 61 Q C -1.671 174.327 176.000 -0.004 0.000 0.977 61 Q CA -0.580 55.222 55.803 -0.001 0.000 0.837 61 Q CB 2.631 31.371 28.738 0.003 0.000 1.454 61 Q HN 0.398 nan 8.270 nan 0.000 0.387 62 E N 1.021 121.219 120.200 -0.003 0.000 2.369 62 E HA 0.257 4.607 4.350 0.000 0.000 0.270 62 E C -1.289 175.309 176.600 -0.002 0.000 0.909 62 E CA -0.795 55.603 56.400 -0.004 0.000 0.775 62 E CB 1.789 31.486 29.700 -0.005 0.000 1.270 62 E HN 0.632 nan 8.360 nan 0.000 0.445 63 E N 0.865 121.064 120.200 -0.002 0.000 2.246 63 E HA -0.174 4.176 4.350 0.000 0.000 0.173 63 E C -2.189 174.410 176.600 -0.000 0.000 1.532 63 E CA -0.067 56.333 56.400 -0.001 0.000 0.672 63 E CB -1.383 28.316 29.700 -0.001 0.000 1.078 63 E HN 0.273 nan 8.360 nan 0.000 0.338 64 P HA 0.236 nan 4.420 nan 0.000 0.278 64 P C -0.172 177.128 177.300 -0.000 0.000 1.266 64 P CA -0.466 62.634 63.100 0.000 0.000 0.807 64 P CB 0.883 32.584 31.700 0.002 0.000 1.094 65 D N 0.436 120.835 120.400 -0.001 0.000 2.339 65 D HA 0.230 4.870 4.640 0.000 0.000 0.245 65 D C 0.130 176.428 176.300 -0.003 0.000 1.115 65 D CA 0.437 54.435 54.000 -0.004 0.000 0.917 65 D CB 0.470 41.266 40.800 -0.006 0.000 1.192 65 D HN 0.240 nan 8.370 nan 0.000 0.428 66 Q N 0.613 120.410 119.800 -0.005 0.000 2.263 66 Q HA 0.360 4.700 4.340 0.000 0.000 0.262 66 Q C -1.175 174.817 176.000 -0.013 0.000 0.984 66 Q CA -0.560 55.241 55.803 -0.004 0.000 0.813 66 Q CB 2.293 31.034 28.738 0.006 0.000 1.299 66 Q HN 0.289 nan 8.270 nan 0.000 0.428 67 T N 1.750 116.289 114.554 -0.026 0.000 2.848 67 T HA 0.624 4.974 4.350 0.000 0.000 0.285 67 T C -0.248 174.408 174.700 -0.073 0.000 0.995 67 T CA -0.531 61.540 62.100 -0.049 0.000 0.970 67 T CB 1.462 70.290 68.868 -0.067 0.000 0.976 67 T HN 0.450 nan 8.240 nan 0.000 0.441 68 V N 0.790 120.665 119.914 -0.065 0.000 3.155 68 V HA 0.717 4.837 4.120 0.000 0.000 0.313 68 V C -1.476 174.598 176.094 -0.033 0.000 1.162 68 V CA -1.330 60.937 62.300 -0.055 0.000 1.048 68 V CB 1.228 33.046 31.823 -0.008 0.000 1.092 68 V HN 0.745 nan 8.190 nan 0.000 0.447 69 Y N 0.834 121.260 120.300 0.209 0.000 2.359 69 Y HA 0.395 4.945 4.550 0.000 0.000 0.334 69 Y C 1.288 177.377 175.900 0.316 0.000 1.058 69 Y CA 0.725 59.011 58.100 0.309 0.000 1.244 69 Y CB 0.857 39.598 38.460 0.468 0.000 1.187 69 Y HN 0.940 nan 8.280 nan 0.000 0.510 70 H N 0.857 120.084 119.070 0.262 0.000 2.431 70 H HA 0.168 4.724 4.556 0.000 0.000 0.295 70 H C 0.050 175.416 175.328 0.064 0.000 1.038 70 H CA 0.846 56.978 56.048 0.140 0.000 1.360 70 H CB 0.554 30.358 29.762 0.069 0.000 1.433 70 H HN 0.541 nan 8.280 nan 0.000 0.536 71 S N -1.419 114.228 115.700 -0.089 0.000 2.615 71 S HA 0.508 4.978 4.470 0.000 0.000 0.268 71 S C -1.522 172.892 174.600 -0.310 0.000 1.146 71 S CA -0.452 57.461 58.200 -0.478 0.000 0.818 71 S CB 1.327 64.272 63.200 -0.424 0.000 1.111 71 S HN 0.371 nan 8.310 nan 0.000 0.465 72 F N -1.167 118.613 119.950 -0.283 0.000 2.744 72 F HA 0.701 5.228 4.527 0.000 0.000 0.311 72 F C -1.598 174.025 175.800 -0.294 0.000 1.144 72 F CA -1.372 56.447 58.000 -0.303 0.000 0.938 72 F CB 0.755 39.418 39.000 -0.561 0.000 1.292 72 F HN 0.644 nan 8.300 nan 0.000 0.444 73 L N 3.223 124.487 121.223 0.069 0.000 2.283 73 L HA 0.663 5.003 4.340 0.000 0.000 0.287 73 L C -0.794 176.089 176.870 0.022 0.000 1.073 73 L CA -0.387 54.444 54.840 -0.016 0.000 0.822 73 L CB 0.806 42.868 42.059 0.005 0.000 1.186 73 L HN 0.544 nan 8.230 nan 0.000 0.436 74 V N 5.116 124.974 119.914 -0.095 0.000 2.546 74 V HA 0.285 4.405 4.120 0.000 0.000 0.284 74 V C -0.463 175.395 176.094 -0.393 0.000 1.050 74 V CA -0.552 61.666 62.300 -0.137 0.000 0.981 74 V CB 0.939 32.565 31.823 -0.328 0.000 0.990 74 V HN 0.702 nan 8.190 nan 0.000 0.474 75 H N 4.147 122.853 119.070 -0.607 0.000 2.511 75 H HA 0.663 5.219 4.556 0.000 0.000 0.328 75 H C -0.883 174.098 175.328 -0.578 0.000 1.044 75 H CA -0.500 55.175 56.048 -0.623 0.000 1.212 75 H CB 0.859 29.854 29.762 -1.279 0.000 1.428 75 H HN 0.477 nan 8.280 nan 0.000 0.483 76 F N 2.876 122.832 119.950 0.009 0.000 2.556 76 F HA 0.465 4.992 4.527 0.000 0.000 0.327 76 F C -2.126 173.729 175.800 0.093 0.000 1.059 76 F CA -2.730 55.315 58.000 0.074 0.000 0.953 76 F CB 1.458 40.573 39.000 0.191 0.000 1.227 76 F HN 0.390 nan 8.300 nan 0.000 0.478 77 P HA 0.075 nan 4.420 nan 0.000 0.271 77 P C 0.581 178.031 177.300 0.250 0.000 1.218 77 P CA -0.175 63.057 63.100 0.220 0.000 0.780 77 P CB 0.751 32.562 31.700 0.185 0.000 0.901 78 L N 2.923 124.148 121.223 0.002 0.000 2.131 78 L HA -0.176 4.164 4.340 0.000 0.000 0.210 78 L C 2.044 179.031 176.870 0.194 0.000 1.092 78 L CA 2.096 56.812 54.840 -0.208 0.000 0.759 78 L CB -1.253 40.436 42.059 -0.617 0.000 0.903 78 L HN 0.387 nan 8.230 nan 0.000 0.435 79 S N -0.927 114.860 115.700 0.146 0.000 2.474 79 S HA 0.103 4.573 4.470 0.000 0.000 0.235 79 S C 1.165 175.871 174.600 0.177 0.000 0.997 79 S CA 0.200 58.495 58.200 0.157 0.000 0.949 79 S CB -0.781 62.485 63.200 0.111 0.000 0.766 79 S HN 0.369 nan 8.310 nan 0.000 0.517 80 A N 1.853 124.805 122.820 0.220 0.000 2.407 80 A HA 0.348 4.668 4.320 0.000 0.000 0.248 80 A C 0.140 177.706 177.584 -0.030 0.000 1.082 80 A CA -0.367 51.723 52.037 0.088 0.000 0.785 80 A CB 0.112 19.140 19.000 0.046 0.000 1.020 80 A HN 0.310 nan 8.150 nan 0.000 0.489 81 D N 2.383 122.720 120.400 -0.104 0.000 2.422 81 D HA 0.285 4.925 4.640 0.000 0.000 0.227 81 D C -0.598 175.528 176.300 -0.291 0.000 1.190 81 D CA -0.047 53.845 54.000 -0.180 0.000 0.905 81 D CB 0.036 40.812 40.800 -0.040 0.000 1.034 81 D HN 0.221 nan 8.370 nan 0.000 0.507 82 I N 3.889 124.116 120.570 -0.571 0.000 2.354 82 I HA 0.392 4.562 4.170 0.000 0.000 0.292 82 I C 0.563 176.388 176.117 -0.487 0.000 0.989 82 I CA -0.606 60.355 61.300 -0.565 0.000 1.188 82 I CB 1.290 38.847 38.000 -0.738 0.000 1.342 82 I HN 0.199 nan 8.210 nan 0.000 0.457 83 R N 3.926 124.255 120.500 -0.286 0.000 2.744 83 R HA 0.635 4.975 4.340 0.000 0.000 0.279 83 R C -0.905 175.338 176.300 -0.095 0.000 0.977 83 R CA -0.914 55.046 56.100 -0.233 0.000 0.906 83 R CB 2.650 32.779 30.300 -0.284 0.000 1.197 83 R HN 0.264 nan 8.270 nan 0.000 0.463 84 V N 3.189 123.054 119.914 -0.081 0.000 2.843 84 V HA -0.032 4.088 4.120 0.000 0.000 0.305 84 V C 0.790 176.896 176.094 0.019 0.000 1.065 84 V CA 0.245 62.531 62.300 -0.024 0.000 1.116 84 V CB 0.573 32.378 31.823 -0.030 0.000 0.968 84 V HN 0.932 nan 8.190 nan 0.000 0.487 85 N N 0.822 119.556 118.700 0.057 0.000 2.948 85 N HA -0.139 4.601 4.740 0.000 0.000 0.239 85 N C -0.010 175.642 175.510 0.238 0.000 0.954 85 N CA 0.802 53.919 53.050 0.111 0.000 0.941 85 N CB -0.850 37.671 38.487 0.056 0.000 1.101 85 N HN 0.768 nan 8.380 nan 0.000 0.579 86 D N 1.352 121.874 120.400 0.202 0.000 2.382 86 D HA 0.138 4.778 4.640 0.000 0.000 0.240 86 D C 0.737 177.151 176.300 0.189 0.000 1.146 86 D CA 0.457 54.621 54.000 0.273 0.000 0.897 86 D CB 0.774 41.692 40.800 0.197 0.000 1.197 86 D HN 0.121 nan 8.370 nan 0.000 0.432 87 K N 2.427 122.861 120.400 0.056 0.000 2.265 87 K HA 0.452 4.772 4.320 0.000 0.000 0.267 87 K C -0.604 176.027 176.600 0.051 0.000 0.994 87 K CA -0.652 55.524 56.287 -0.184 0.000 0.860 87 K CB 0.550 32.497 32.500 -0.921 0.000 1.099 87 K HN 0.503 nan 8.250 nan 0.000 0.448 88 I N 2.042 122.705 120.570 0.155 0.000 2.530 88 I HA 0.494 4.664 4.170 0.000 0.000 0.297 88 I C -0.834 175.493 176.117 0.351 0.000 1.011 88 I CA -1.035 60.442 61.300 0.296 0.000 1.107 88 I CB 1.501 39.724 38.000 0.372 0.000 1.285 88 I HN 0.380 nan 8.210 nan 0.000 0.436 89 I N 5.491 126.284 120.570 0.371 0.000 2.355 89 I HA 0.292 4.462 4.170 0.000 0.000 0.288 89 I C -1.338 175.058 176.117 0.465 0.000 0.999 89 I CA -0.186 61.325 61.300 0.351 0.000 1.163 89 I CB 1.073 39.224 38.000 0.251 0.000 1.316 89 I HN 0.828 nan 8.210 nan 0.000 0.454 90 W N 7.315 128.835 121.300 0.365 0.000 2.554 90 W HA 0.414 5.074 4.660 0.000 0.000 0.324 90 W C 0.226 176.926 176.519 0.301 0.000 1.018 90 W CA -0.713 56.816 57.345 0.306 0.000 1.243 90 W CB 0.853 30.492 29.460 0.298 0.000 1.345 90 W HN 0.696 nan 8.180 nan 0.000 0.441 91 E N 5.487 125.462 120.200 -0.376 0.000 2.297 91 E HA -0.370 3.980 4.350 0.000 0.000 0.228 91 E C 0.339 176.842 176.600 -0.162 0.000 1.213 91 E CA 1.055 57.192 56.400 -0.437 0.000 0.712 91 E CB -1.068 28.053 29.700 -0.965 0.000 1.202 91 E HN 0.748 nan 8.360 nan 0.000 0.376 92 N N -1.735 116.911 118.700 -0.090 0.000 2.863 92 N HA -0.185 4.555 4.740 0.000 0.000 0.245 92 N C -0.589 174.746 175.510 -0.292 0.000 1.001 92 N CA 1.722 54.672 53.050 -0.167 0.000 0.901 92 N CB -1.090 37.252 38.487 -0.242 0.000 1.124 92 N HN 0.535 nan 8.380 nan 0.000 0.582 93 H N 0.234 119.309 119.070 0.010 0.000 2.569 93 H HA 0.457 5.013 4.556 0.000 0.000 0.357 93 H C 0.137 175.392 175.328 -0.123 0.000 1.153 93 H CA -0.438 55.574 56.048 -0.060 0.000 1.193 93 H CB 1.363 31.108 29.762 -0.028 0.000 1.602 93 H HN -0.075 nan 8.280 nan 0.000 0.523 94 K N 2.268 122.545 120.400 -0.206 0.000 2.172 94 K HA 0.363 4.683 4.320 0.000 0.000 0.276 94 K C -1.193 175.079 176.600 -0.546 0.000 1.013 94 K CA -0.411 55.725 56.287 -0.251 0.000 0.913 94 K CB 0.936 33.304 32.500 -0.219 0.000 1.055 94 K HN 0.452 nan 8.250 nan 0.000 0.461 95 Y N 1.413 121.725 120.300 0.020 0.000 2.524 95 Y HA 0.403 4.953 4.550 0.000 0.000 0.347 95 Y C -0.399 175.466 175.900 -0.059 0.000 1.005 95 Y CA -1.207 56.869 58.100 -0.041 0.000 1.025 95 Y CB 1.449 39.878 38.460 -0.051 0.000 1.275 95 Y HN 0.251 nan 8.280 nan 0.000 0.460 96 I N 3.666 124.273 120.570 0.060 0.000 2.474 96 I HA 0.317 4.487 4.170 0.000 0.000 0.294 96 I C -0.513 175.619 176.117 0.025 0.000 1.005 96 I CA -1.100 60.229 61.300 0.048 0.000 1.113 96 I CB 1.642 39.667 38.000 0.041 0.000 1.289 96 I HN 0.503 nan 8.210 nan 0.000 0.436 97 L N 6.225 127.479 121.223 0.052 0.000 2.369 97 L HA 0.207 4.547 4.340 0.000 0.000 0.279 97 L C 1.148 178.021 176.870 0.005 0.000 1.108 97 L CA -0.318 54.538 54.840 0.025 0.000 0.852 97 L CB 0.284 42.379 42.059 0.060 0.000 1.169 97 L HN 0.565 nan 8.230 nan 0.000 0.452 98 K N 2.637 123.020 120.400 -0.028 0.000 2.312 98 K HA 0.301 4.621 4.320 0.000 0.000 0.223 98 K C 0.627 177.214 176.600 -0.020 0.000 1.043 98 K CA -0.033 56.239 56.287 -0.025 0.000 0.981 98 K CB -0.137 32.337 32.500 -0.044 0.000 1.142 98 K HN 0.227 nan 8.250 nan 0.000 0.463 99 L N 2.793 124.000 121.223 -0.027 0.000 2.489 99 L HA 0.040 4.380 4.340 0.000 0.000 0.285 99 L C -1.898 174.966 176.870 -0.011 0.000 1.259 99 L CA -1.060 53.770 54.840 -0.017 0.000 0.828 99 L CB -1.367 40.680 42.059 -0.020 0.000 1.094 99 L HN 0.108 nan 8.230 nan 0.000 0.524 100 P HA 0.074 nan 4.420 nan 0.000 0.268 100 P C -0.739 176.573 177.300 0.019 0.000 1.208 100 P CA -0.154 62.948 63.100 0.004 0.000 0.777 100 P CB 0.437 32.142 31.700 0.009 0.000 0.875 101 K N 2.171 122.591 120.400 0.034 0.000 2.177 101 K HA 0.758 5.078 4.320 0.000 0.000 0.238 101 K C -0.105 176.586 176.600 0.152 0.000 1.015 101 K CA -0.945 55.396 56.287 0.090 0.000 0.922 101 K CB 1.538 34.083 32.500 0.076 0.000 1.127 101 K HN 0.535 nan 8.250 nan 0.000 0.469 102 R N -0.204 120.434 120.500 0.230 0.000 2.741 102 R HA 0.372 4.712 4.340 0.000 0.000 0.276 102 R C -1.508 174.883 176.300 0.151 0.000 1.028 102 R CA -0.932 55.285 56.100 0.195 0.000 0.865 102 R CB 0.549 30.894 30.300 0.076 0.000 1.268 102 R HN 0.604 nan 8.270 nan 0.000 0.475 103 I N 1.153 121.724 120.570 0.003 0.000 2.336 103 I HA 0.510 4.680 4.170 0.000 0.000 0.292 103 I C -0.028 176.017 176.117 -0.119 0.000 0.991 103 I CA -0.642 60.558 61.300 -0.166 0.000 1.227 103 I CB 1.429 39.241 38.000 -0.313 0.000 1.366 103 I HN 0.454 nan 8.210 nan 0.000 0.466 104 R N 4.697 125.122 120.500 -0.125 0.000 2.535 104 R HA 0.298 4.638 4.340 0.000 0.000 0.274 104 R C -0.753 175.472 176.300 -0.126 0.000 1.090 104 R CA -0.764 55.230 56.100 -0.178 0.000 0.930 104 R CB 0.910 31.060 30.300 -0.251 0.000 1.223 104 R HN 0.812 nan 8.270 nan 0.000 0.441 105 H N 2.211 121.236 119.070 -0.075 0.000 2.791 105 H HA -0.220 4.336 4.556 0.000 0.000 0.302 105 H C -0.286 174.828 175.328 -0.356 0.000 1.198 105 H CA 0.931 56.882 56.048 -0.163 0.000 1.145 105 H CB -1.129 28.567 29.762 -0.109 0.000 1.385 105 H HN 0.953 nan 8.280 nan 0.000 0.409 106 H N -1.439 117.493 119.070 -0.230 0.000 2.958 106 H HA -0.171 4.385 4.556 0.000 0.000 0.274 106 H C -0.500 174.706 175.328 -0.202 0.000 1.184 106 H CA 1.690 57.588 56.048 -0.251 0.000 1.143 106 H CB -1.348 28.291 29.762 -0.204 0.000 1.297 106 H HN 0.814 nan 8.280 nan 0.000 0.356 107 H N -2.326 116.681 119.070 -0.104 0.000 2.797 107 H HA 0.329 4.885 4.556 0.000 0.000 0.372 107 H C -0.530 174.692 175.328 -0.176 0.000 1.168 107 H CA -0.827 55.160 56.048 -0.102 0.000 1.163 107 H CB 0.811 30.640 29.762 0.113 0.000 1.778 107 H HN 0.166 nan 8.280 nan 0.000 0.551 108 W N 1.493 122.907 121.300 0.190 0.000 2.322 108 W HA 0.271 4.931 4.660 0.000 0.000 0.307 108 W C -0.154 176.415 176.519 0.084 0.000 1.220 108 W CA -0.226 57.192 57.345 0.122 0.000 1.210 108 W CB 0.776 30.324 29.460 0.147 0.000 1.223 108 W HN 0.400 nan 8.180 nan 0.000 0.511 109 E N 2.156 122.494 120.200 0.230 0.000 2.187 109 E HA 0.581 4.931 4.350 0.000 0.000 0.268 109 E C -1.335 175.291 176.600 0.045 0.000 0.896 109 E CA -0.923 55.458 56.400 -0.031 0.000 0.766 109 E CB 2.627 32.229 29.700 -0.164 0.000 1.142 109 E HN 0.229 nan 8.360 nan 0.000 0.408 110 V N 3.052 122.960 119.914 -0.010 0.000 3.023 110 V HA 0.219 4.339 4.120 0.000 0.000 0.294 110 V C -1.334 174.734 176.094 -0.044 0.000 1.324 110 V CA -0.719 61.594 62.300 0.021 0.000 0.979 110 V CB 2.254 34.143 31.823 0.111 0.000 1.093 110 V HN 0.427 nan 8.190 nan 0.000 0.434 111 V N 5.406 125.281 119.914 -0.066 0.000 2.530 111 V HA 0.747 4.867 4.120 0.000 0.000 0.282 111 V C 0.713 176.700 176.094 -0.179 0.000 1.048 111 V CA 0.520 62.741 62.300 -0.132 0.000 0.997 111 V CB 1.253 33.009 31.823 -0.111 0.000 0.987 111 V HN 1.195 nan 8.190 nan 0.000 0.477 112 A N 5.189 127.790 122.820 -0.365 0.000 2.337 112 A HA 0.856 5.176 4.320 0.000 0.000 0.329 112 A C -0.824 176.437 177.584 -0.538 0.000 1.146 112 A CA -0.513 51.264 52.037 -0.433 0.000 0.800 112 A CB 1.513 20.125 19.000 -0.648 0.000 1.220 112 A HN 0.645 nan 8.150 nan 0.000 0.472 113 V N 2.335 122.080 119.914 -0.283 0.000 2.656 113 V HA 0.417 4.537 4.120 0.000 0.000 0.307 113 V C 0.504 176.527 176.094 -0.118 0.000 1.051 113 V CA -0.904 61.221 62.300 -0.292 0.000 0.893 113 V CB 1.708 33.373 31.823 -0.264 0.000 0.999 113 V HN 1.053 nan 8.190 nan 0.000 0.426 114 R N 2.564 122.988 120.500 -0.128 0.000 2.526 114 R HA -0.113 4.227 4.340 0.000 0.000 0.319 114 R C 1.040 177.261 176.300 -0.132 0.000 0.888 114 R CA 0.294 56.316 56.100 -0.130 0.000 1.127 114 R CB 0.093 30.390 30.300 -0.004 0.000 0.888 114 R HN 0.878 nan 8.270 nan 0.000 0.410 115 D N 3.942 124.225 120.400 -0.196 0.000 2.127 115 D HA -0.224 4.416 4.640 0.000 0.000 0.190 115 D C 0.510 176.774 176.300 -0.060 0.000 1.000 115 D CA 1.787 55.717 54.000 -0.116 0.000 0.839 115 D CB 0.141 40.852 40.800 -0.147 0.000 0.955 115 D HN 0.729 nan 8.370 nan 0.000 0.446 116 E N -0.525 119.642 120.200 -0.054 0.000 2.520 116 E HA -0.052 4.298 4.350 0.000 0.000 0.201 116 E C 1.224 177.831 176.600 0.011 0.000 1.122 116 E CA 0.315 56.705 56.400 -0.017 0.000 0.896 116 E CB -0.022 29.670 29.700 -0.013 0.000 0.891 116 E HN 0.250 nan 8.360 nan 0.000 0.533 117 S N -0.683 115.033 115.700 0.027 0.000 2.539 117 S HA 0.118 4.588 4.470 0.000 0.000 0.221 117 S C 0.564 175.200 174.600 0.060 0.000 0.987 117 S CA -0.439 57.806 58.200 0.074 0.000 0.929 117 S CB 0.246 63.560 63.200 0.189 0.000 0.832 117 S HN -0.067 nan 8.310 nan 0.000 0.492 118 L N 0.000 121.238 121.223 0.026 0.000 2.949 118 L HA 0.000 4.340 4.340 0.000 0.000 0.249 118 L CA 0.000 54.851 54.840 0.019 0.000 0.813 118 L CB 0.000 42.063 42.059 0.007 0.000 0.961 118 L HN 0.000 nan 8.230 nan 0.000 0.502