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 3aqq_1_B DATA FIRST_RESID 43 DATA SEQUENCE LPTRRTRTFS ATVRASQGPV YKGVCKCFCR SKGHGFITPA DGGPDIFLHI DATA SEQUENCE SDVEGEYVPV EGDEVTYKMC SIPPKNEKLQ AVEVVITHLA PGTKHETWS 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 43 L HA 0.000 nan 4.340 nan 0.000 0.249 43 L C 0.000 176.794 176.870 -0.127 0.000 1.165 43 L CA 0.000 54.733 54.840 -0.178 0.000 0.813 43 L CB 0.000 41.881 42.059 -0.296 0.000 0.961 44 P HA 0.804 nan 4.420 nan 0.000 0.279 44 P C -0.552 176.625 177.300 -0.205 0.000 1.252 44 P CA -0.590 62.439 63.100 -0.118 0.000 0.811 44 P CB 1.420 33.072 31.700 -0.079 0.000 1.035 45 T N -2.722 111.673 114.554 -0.266 0.000 2.864 45 T HA 0.399 4.749 4.350 -0.000 0.000 0.289 45 T C 1.106 175.696 174.700 -0.185 0.000 1.082 45 T CA -0.867 60.973 62.100 -0.434 0.000 1.009 45 T CB 1.548 70.079 68.868 -0.562 0.000 1.234 45 T HN 0.195 nan 8.240 nan 0.000 0.526 46 R N 0.364 120.786 120.500 -0.130 0.000 2.112 46 R HA -0.079 4.261 4.340 -0.000 0.000 0.242 46 R C 1.573 177.845 176.300 -0.046 0.000 1.137 46 R CA 1.649 57.716 56.100 -0.056 0.000 0.944 46 R CB -0.250 30.034 30.300 -0.027 0.000 0.857 46 R HN 0.623 nan 8.270 nan 0.000 0.435 47 R N 0.127 120.600 120.500 -0.045 0.000 3.192 47 R HA 0.102 4.442 4.340 -0.000 0.000 0.264 47 R C 0.433 176.716 176.300 -0.029 0.000 1.464 47 R CA 0.305 56.388 56.100 -0.027 0.000 1.309 47 R CB 0.464 30.752 30.300 -0.020 0.000 1.283 47 R HN 0.095 nan 8.270 nan 0.000 0.584 48 T N -0.247 114.283 114.554 -0.039 0.000 3.123 48 T HA 0.043 4.393 4.350 -0.000 0.000 0.259 48 T C 0.347 175.030 174.700 -0.028 0.000 0.871 48 T CA -0.341 61.736 62.100 -0.039 0.000 0.857 48 T CB 0.563 69.389 68.868 -0.070 0.000 1.267 48 T HN 0.266 nan 8.240 nan 0.000 0.556 49 R N 3.673 124.155 120.500 -0.030 0.000 2.370 49 R HA 0.295 4.635 4.340 -0.000 0.000 0.309 49 R C 0.481 176.783 176.300 0.004 0.000 1.059 49 R CA 0.161 56.249 56.100 -0.020 0.000 0.981 49 R CB 0.399 30.684 30.300 -0.026 0.000 0.972 49 R HN 0.284 nan 8.270 nan 0.000 0.437 50 T N 2.247 116.812 114.554 0.018 0.000 2.908 50 T HA -0.124 4.226 4.350 -0.000 0.000 0.325 50 T C 1.114 175.865 174.700 0.084 0.000 1.092 50 T CA -0.116 62.020 62.100 0.061 0.000 1.125 50 T CB 0.370 69.275 68.868 0.062 0.000 1.016 50 T HN 0.630 nan 8.240 nan 0.000 0.550 51 F N 2.592 122.539 119.950 -0.006 0.000 2.063 51 F HA -0.233 4.294 4.527 0.000 0.000 0.298 51 F C 2.596 178.396 175.800 -0.000 0.000 1.105 51 F CA 2.795 60.792 58.000 -0.004 0.000 1.215 51 F CB -0.706 38.292 39.000 -0.004 0.000 0.972 51 F HN 0.761 nan 8.300 nan 0.000 0.483 52 S N 0.233 116.001 115.700 0.114 0.000 2.446 52 S HA 0.132 4.602 4.470 -0.000 0.000 0.225 52 S C 2.181 176.753 174.600 -0.046 0.000 1.016 52 S CA 0.336 58.540 58.200 0.006 0.000 0.943 52 S CB -0.925 62.372 63.200 0.161 0.000 0.786 52 S HN 0.502 nan 8.310 nan 0.000 0.508 53 A N 2.411 125.222 122.820 -0.014 0.000 1.883 53 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 53 A C 2.400 179.955 177.584 -0.049 0.000 1.186 53 A CA 2.251 54.279 52.037 -0.015 0.000 0.624 53 A CB -1.810 17.189 19.000 -0.000 0.000 0.822 53 A HN 0.532 nan 8.150 nan 0.000 0.444 54 T N -0.165 114.336 114.554 -0.088 0.000 2.720 54 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 54 T C 1.878 176.486 174.700 -0.153 0.000 1.037 54 T CA 1.703 63.733 62.100 -0.117 0.000 1.144 54 T CB -0.547 68.224 68.868 -0.163 0.000 0.864 54 T HN 0.192 nan 8.240 nan 0.000 0.444 55 V N 2.751 122.523 119.914 -0.236 0.000 2.261 55 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 55 V C 2.622 178.652 176.094 -0.105 0.000 1.047 55 V CA 2.147 64.314 62.300 -0.223 0.000 1.015 55 V CB -0.678 30.968 31.823 -0.295 0.000 0.642 55 V HN 0.499 nan 8.190 nan 0.000 0.446 56 R N 2.156 122.616 120.500 -0.067 0.000 2.148 56 R HA 0.078 4.418 4.340 -0.000 0.000 0.227 56 R C 2.000 178.294 176.300 -0.010 0.000 1.103 56 R CA 1.620 57.705 56.100 -0.025 0.000 0.983 56 R CB -1.337 28.961 30.300 -0.003 0.000 0.874 56 R HN 0.358 nan 8.270 nan 0.000 0.451 57 A N 1.430 124.244 122.820 -0.010 0.000 1.835 57 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 57 A C 2.418 180.003 177.584 0.002 0.000 1.199 57 A CA 2.163 54.209 52.037 0.015 0.000 0.615 57 A CB -1.307 17.705 19.000 0.020 0.000 0.838 57 A HN 0.586 nan 8.150 nan 0.000 0.444 58 S N -0.700 114.986 115.700 -0.023 0.000 2.407 58 S HA -0.302 4.168 4.470 -0.000 0.000 0.235 58 S C 1.893 176.472 174.600 -0.034 0.000 1.036 58 S CA 1.862 60.042 58.200 -0.032 0.000 1.013 58 S CB -0.484 62.685 63.200 -0.053 0.000 0.820 58 S HN 0.666 nan 8.310 nan 0.000 0.476 59 Q N 1.032 120.812 119.800 -0.033 0.000 2.425 59 Q HA 0.247 4.587 4.340 -0.000 0.000 0.204 59 Q C 1.030 177.012 176.000 -0.030 0.000 0.933 59 Q CA 0.272 56.056 55.803 -0.031 0.000 0.939 59 Q CB -0.166 28.556 28.738 -0.027 0.000 1.044 59 Q HN 0.722 nan 8.270 nan 0.000 0.513 60 G N 1.233 110.019 108.800 -0.023 0.000 2.563 60 G HA2 0.368 4.328 3.960 -0.000 0.000 0.283 60 G HA3 0.368 4.328 3.960 -0.000 0.000 0.283 60 G C -2.533 172.311 174.900 -0.093 0.000 1.309 60 G CA -0.988 44.096 45.100 -0.026 0.000 1.022 60 G HN 0.122 nan 8.290 nan 0.000 0.501 61 P HA 0.363 nan 4.420 nan 0.000 0.274 61 P C -0.613 176.376 177.300 -0.518 0.000 1.246 61 P CA -0.555 62.342 63.100 -0.339 0.000 0.795 61 P CB 1.089 32.524 31.700 -0.442 0.000 1.006 62 V N 1.534 121.132 119.914 -0.526 0.000 2.472 62 V HA 0.303 4.423 4.120 -0.000 0.000 0.290 62 V C -0.456 175.220 176.094 -0.697 0.000 1.037 62 V CA -0.243 61.759 62.300 -0.496 0.000 0.908 62 V CB 0.218 31.884 31.823 -0.262 0.000 0.985 62 V HN 0.392 nan 8.190 nan 0.000 0.454 63 Y N 2.324 122.344 120.300 -0.467 0.000 2.528 63 Y HA 0.561 5.111 4.550 -0.000 0.000 0.335 63 Y C 0.402 176.020 175.900 -0.471 0.000 1.093 63 Y CA -1.006 56.775 58.100 -0.532 0.000 1.134 63 Y CB 1.488 39.482 38.460 -0.776 0.000 1.253 63 Y HN 0.398 nan 8.280 nan 0.000 0.478 64 K N 0.910 121.309 120.400 -0.002 0.000 2.182 64 K HA 0.721 5.041 4.320 -0.000 0.000 0.262 64 K C -0.267 176.493 176.600 0.268 0.000 0.957 64 K CA -0.537 55.811 56.287 0.103 0.000 0.842 64 K CB 1.812 34.368 32.500 0.093 0.000 1.099 64 K HN 0.954 nan 8.250 nan 0.000 0.438 65 G N 0.471 109.486 108.800 0.358 0.000 2.827 65 G HA2 0.588 4.548 3.960 -0.000 0.000 0.296 65 G HA3 0.588 4.548 3.960 -0.000 0.000 0.296 65 G C -1.579 173.431 174.900 0.183 0.000 1.362 65 G CA -0.427 44.863 45.100 0.317 0.000 0.809 65 G HN 0.330 nan 8.290 nan 0.000 0.522 66 V N -0.259 119.726 119.914 0.118 0.000 2.638 66 V HA 0.361 4.481 4.120 -0.000 0.000 0.306 66 V C 0.084 176.208 176.094 0.051 0.000 1.052 66 V CA -0.917 61.431 62.300 0.081 0.000 0.885 66 V CB 1.438 33.301 31.823 0.067 0.000 0.999 66 V HN 1.023 nan 8.190 nan 0.000 0.424 67 C N 5.087 124.407 119.300 0.034 0.000 2.634 67 C HA 0.164 4.624 4.460 -0.000 0.000 0.418 67 C C 1.658 176.677 174.990 0.048 0.000 1.373 67 C CA 0.292 59.321 59.018 0.019 0.000 1.756 67 C CB -0.490 27.239 27.740 -0.018 0.000 2.589 67 C HN 1.042 nan 8.230 nan 0.000 0.602 68 K N 2.544 122.991 120.400 0.078 0.000 2.350 68 K HA 0.236 4.556 4.320 -0.000 0.000 0.196 68 K C 0.308 176.973 176.600 0.107 0.000 1.084 68 K CA 0.367 56.703 56.287 0.082 0.000 0.967 68 K CB 0.418 32.967 32.500 0.081 0.000 0.950 68 K HN 0.825 nan 8.250 nan 0.000 0.512 69 C N -0.807 118.595 119.300 0.170 0.000 3.213 69 C HA 0.685 5.145 4.460 -0.000 0.000 0.319 69 C C -1.501 173.651 174.990 0.270 0.000 1.386 69 C CA -0.740 58.397 59.018 0.198 0.000 1.494 69 C CB 1.322 29.247 27.740 0.308 0.000 1.905 69 C HN 0.453 nan 8.230 nan 0.000 0.456 70 F N 1.009 120.956 119.950 -0.006 0.000 2.638 70 F HA 0.337 4.864 4.527 -0.000 0.000 0.292 70 F C -1.047 174.708 175.800 -0.076 0.000 0.907 70 F CA -0.499 57.466 58.000 -0.058 0.000 1.072 70 F CB -0.354 38.621 39.000 -0.042 0.000 1.369 70 F HN 0.757 nan 8.300 nan 0.000 0.675 71 C N 7.744 126.634 119.300 -0.684 0.000 2.322 71 C HA 0.498 4.958 4.460 -0.000 0.000 0.324 71 C C 1.359 175.915 174.990 -0.722 0.000 1.249 71 C CA -0.439 58.260 59.018 -0.533 0.000 1.453 71 C CB 0.788 28.307 27.740 -0.369 0.000 2.145 71 C HN 1.097 nan 8.230 nan 0.000 0.466 72 R N 2.674 122.859 120.500 -0.526 0.000 2.092 72 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 72 R C 1.943 178.125 176.300 -0.197 0.000 1.119 72 R CA 2.326 58.221 56.100 -0.342 0.000 0.970 72 R CB 0.018 30.278 30.300 -0.065 0.000 0.864 72 R HN 0.818 nan 8.270 nan 0.000 0.440 73 S N 1.019 116.622 115.700 -0.162 0.000 2.392 73 S HA -0.186 4.284 4.470 -0.000 0.000 0.232 73 S C 1.570 176.101 174.600 -0.115 0.000 1.041 73 S CA 1.773 59.912 58.200 -0.102 0.000 1.026 73 S CB -0.166 62.981 63.200 -0.089 0.000 0.845 73 S HN 0.468 nan 8.310 nan 0.000 0.465 74 K N 0.052 120.324 120.400 -0.213 0.000 2.276 74 K HA 0.269 4.589 4.320 -0.000 0.000 0.198 74 K C 1.460 177.954 176.600 -0.176 0.000 1.052 74 K CA 0.614 56.778 56.287 -0.204 0.000 0.984 74 K CB 0.085 32.358 32.500 -0.377 0.000 0.836 74 K HN 0.475 nan 8.250 nan 0.000 0.490 75 G N 2.743 111.342 108.800 -0.334 0.000 2.157 75 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.239 75 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.239 75 G C -0.097 174.641 174.900 -0.270 0.000 0.982 75 G CA 0.394 45.332 45.100 -0.270 0.000 0.650 75 G HN 0.527 nan 8.290 nan 0.000 0.527 76 H N -1.441 117.411 119.070 -0.363 0.000 2.977 76 H HA 0.846 5.402 4.556 0.000 0.000 0.350 76 H C 0.327 175.495 175.328 -0.267 0.000 1.238 76 H CA -0.478 55.359 56.048 -0.352 0.000 1.124 76 H CB 1.461 30.983 29.762 -0.400 0.000 1.866 76 H HN 1.014 nan 8.280 nan 0.000 0.550 77 G N -0.382 108.331 108.800 -0.145 0.000 2.846 77 G HA2 0.537 4.497 3.960 -0.000 0.000 0.299 77 G HA3 0.537 4.497 3.960 -0.000 0.000 0.299 77 G C -2.060 172.654 174.900 -0.308 0.000 1.242 77 G CA -0.784 44.333 45.100 0.028 0.000 0.800 77 G HN 0.374 nan 8.290 nan 0.000 0.538 78 F N -0.791 119.154 119.950 -0.008 0.000 2.613 78 F HA 0.664 5.191 4.527 -0.000 0.000 0.310 78 F C -0.368 175.401 175.800 -0.052 0.000 1.085 78 F CA -0.587 57.391 58.000 -0.036 0.000 0.945 78 F CB 2.549 41.560 39.000 0.019 0.000 1.298 78 F HN 0.204 nan 8.300 nan 0.000 0.455 79 I N 1.473 122.095 120.570 0.087 0.000 2.389 79 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 79 I C -0.201 175.933 176.117 0.028 0.000 0.999 79 I CA -0.552 60.741 61.300 -0.011 0.000 1.129 79 I CB 2.068 39.939 38.000 -0.215 0.000 1.288 79 I HN 0.461 nan 8.210 nan 0.000 0.444 80 T N 8.060 122.644 114.554 0.050 0.000 2.794 80 T HA 0.292 4.642 4.350 -0.000 0.000 0.296 80 T C -2.323 172.414 174.700 0.061 0.000 0.949 80 T CA -1.475 60.655 62.100 0.049 0.000 1.101 80 T CB 0.573 69.467 68.868 0.042 0.000 0.905 80 T HN 0.279 nan 8.240 nan 0.000 0.516 81 P HA 0.209 nan 4.420 nan 0.000 0.268 81 P C -0.551 176.818 177.300 0.115 0.000 1.205 81 P CA -0.396 62.787 63.100 0.138 0.000 0.771 81 P CB 0.379 32.140 31.700 0.102 0.000 0.858 82 A N 2.717 125.623 122.820 0.143 0.000 2.448 82 A HA 0.103 4.423 4.320 -0.000 0.000 0.239 82 A C 0.794 178.429 177.584 0.084 0.000 1.080 82 A CA 0.307 52.406 52.037 0.102 0.000 0.779 82 A CB -0.650 18.415 19.000 0.109 0.000 1.026 82 A HN 0.707 nan 8.150 nan 0.000 0.499 83 D N -0.483 119.954 120.400 0.061 0.000 2.981 83 D HA -0.150 4.490 4.640 -0.000 0.000 0.223 83 D C 0.911 177.232 176.300 0.036 0.000 1.151 83 D CA 2.047 56.074 54.000 0.047 0.000 0.827 83 D CB -1.762 39.068 40.800 0.051 0.000 1.101 83 D HN 1.801 nan 8.370 nan 0.000 0.426 84 G N -0.106 108.717 108.800 0.037 0.000 2.531 84 G HA2 0.209 4.169 3.960 -0.000 0.000 0.477 84 G HA3 0.209 4.169 3.960 -0.000 0.000 0.477 84 G C 0.770 175.684 174.900 0.024 0.000 1.342 84 G CA 1.428 46.545 45.100 0.029 0.000 0.911 84 G HN 1.517 nan 8.290 nan 0.000 0.532 85 G N -2.460 106.350 108.800 0.017 0.000 2.466 85 G HA2 0.313 4.273 3.960 -0.000 0.000 0.316 85 G HA3 0.313 4.273 3.960 -0.000 0.000 0.316 85 G C -2.592 172.317 174.900 0.015 0.000 1.270 85 G CA 0.120 45.228 45.100 0.013 0.000 0.982 85 G HN 1.233 nan 8.290 nan 0.000 0.506 86 P HA 0.336 nan 4.420 nan 0.000 0.268 86 P C -0.498 176.829 177.300 0.046 0.000 1.205 86 P CA -0.107 63.009 63.100 0.027 0.000 0.771 86 P CB 0.387 32.107 31.700 0.033 0.000 0.858 87 D N 1.644 122.082 120.400 0.064 0.000 2.339 87 D HA 0.185 4.825 4.640 -0.000 0.000 0.245 87 D C 0.158 176.588 176.300 0.217 0.000 1.115 87 D CA 0.209 54.284 54.000 0.125 0.000 0.917 87 D CB 0.495 41.367 40.800 0.120 0.000 1.192 87 D HN 0.099 nan 8.370 nan 0.000 0.428 88 I N 1.654 122.323 120.570 0.164 0.000 2.377 88 I HA 0.210 4.380 4.170 -0.000 0.000 0.293 88 I C 0.392 176.561 176.117 0.086 0.000 0.987 88 I CA -0.863 60.504 61.300 0.110 0.000 1.185 88 I CB 0.320 38.265 38.000 -0.091 0.000 1.341 88 I HN 0.234 nan 8.210 nan 0.000 0.455 89 F N 7.082 126.974 119.950 -0.096 0.000 2.628 89 F HA 0.211 4.738 4.527 0.000 0.000 0.362 89 F C -0.279 175.360 175.800 -0.268 0.000 1.148 89 F CA 0.264 58.004 58.000 -0.433 0.000 1.352 89 F CB 0.503 39.332 39.000 -0.285 0.000 1.081 89 F HN 0.409 nan 8.300 nan 0.000 0.605 90 L N 6.740 127.294 121.223 -1.114 0.000 2.476 90 L HA 0.347 4.687 4.340 -0.000 0.000 0.269 90 L C -1.782 174.731 176.870 -0.596 0.000 0.965 90 L CA -0.453 54.046 54.840 -0.569 0.000 0.845 90 L CB 1.263 43.114 42.059 -0.346 0.000 1.259 90 L HN 0.702 nan 8.230 nan 0.000 0.403 91 H N 4.872 123.792 119.070 -0.251 0.000 2.472 91 H HA 0.333 4.889 4.556 0.000 0.000 0.338 91 H C 0.782 176.155 175.328 0.074 0.000 1.133 91 H CA -0.329 55.697 56.048 -0.038 0.000 1.216 91 H CB 2.058 31.887 29.762 0.111 0.000 1.497 91 H HN 0.950 nan 8.280 nan 0.000 0.500 92 I N 3.256 123.613 120.570 -0.356 0.000 2.335 92 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 92 I C 1.856 177.978 176.117 0.010 0.000 1.129 92 I CA 1.823 63.112 61.300 -0.018 0.000 1.402 92 I CB -0.043 37.926 38.000 -0.052 0.000 1.069 92 I HN 0.596 nan 8.210 nan 0.000 0.424 93 S N -0.841 115.013 115.700 0.256 0.000 2.481 93 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 93 S C 1.380 176.032 174.600 0.086 0.000 0.996 93 S CA 0.784 59.076 58.200 0.154 0.000 0.942 93 S CB -0.282 63.051 63.200 0.221 0.000 0.768 93 S HN 0.456 nan 8.310 nan 0.000 0.520 94 D N 1.168 121.652 120.400 0.140 0.000 2.340 94 D HA 0.192 4.832 4.640 -0.000 0.000 0.220 94 D C -0.243 176.085 176.300 0.045 0.000 1.039 94 D CA 0.206 54.252 54.000 0.076 0.000 0.866 94 D CB 0.590 41.446 40.800 0.094 0.000 0.913 94 D HN 0.273 nan 8.370 nan 0.000 0.523 95 V N 2.894 122.826 119.914 0.030 0.000 2.407 95 V HA 0.124 4.244 4.120 -0.000 0.000 0.278 95 V C 0.527 176.640 176.094 0.032 0.000 1.037 95 V CA -0.596 61.730 62.300 0.043 0.000 0.900 95 V CB 1.652 33.533 31.823 0.098 0.000 0.983 95 V HN 0.020 nan 8.190 nan 0.000 0.459 96 E N 3.484 123.716 120.200 0.054 0.000 2.239 96 E HA 0.771 5.121 4.350 -0.000 0.000 0.261 96 E C 0.351 177.015 176.600 0.106 0.000 1.016 96 E CA -0.293 56.135 56.400 0.047 0.000 0.882 96 E CB 1.736 31.450 29.700 0.023 0.000 1.190 96 E HN 1.006 nan 8.360 nan 0.000 0.415 97 G N 1.004 109.855 108.800 0.085 0.000 2.795 97 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.664 97 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.664 97 G C 0.440 175.467 174.900 0.212 0.000 1.381 97 G CA 0.132 45.291 45.100 0.098 0.000 0.853 97 G HN 0.801 nan 8.290 nan 0.000 0.545 98 E N -1.226 119.014 120.200 0.066 0.000 2.285 98 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 98 E C 0.263 176.799 176.600 -0.107 0.000 0.997 98 E CA 0.550 56.974 56.400 0.039 0.000 0.845 98 E CB 0.108 29.658 29.700 -0.251 0.000 0.782 98 E HN 0.501 nan 8.360 nan 0.000 0.491 99 Y N 1.408 121.708 120.300 -0.000 0.000 2.299 99 Y HA 0.241 4.791 4.550 -0.000 0.000 0.326 99 Y C 0.356 176.005 175.900 -0.419 0.000 1.164 99 Y CA -1.191 56.778 58.100 -0.219 0.000 1.234 99 Y CB 1.317 39.688 38.460 -0.148 0.000 1.219 99 Y HN -0.225 nan 8.280 nan 0.000 0.497 100 V N 5.798 125.347 119.914 -0.608 0.000 2.508 100 V HA 0.165 4.285 4.120 -0.000 0.000 0.281 100 V C -2.035 173.881 176.094 -0.296 0.000 1.041 100 V CA -1.894 59.914 62.300 -0.820 0.000 1.016 100 V CB 0.505 31.859 31.823 -0.782 0.000 0.984 100 V HN 0.615 nan 8.190 nan 0.000 0.478 101 P HA 0.235 nan 4.420 nan 0.000 0.269 101 P C -0.734 176.454 177.300 -0.187 0.000 1.209 101 P CA 0.129 63.002 63.100 -0.378 0.000 0.776 101 P CB 0.638 31.866 31.700 -0.786 0.000 0.876 102 V N 1.821 121.699 119.914 -0.059 0.000 3.007 102 V HA 0.194 4.314 4.120 -0.000 0.000 0.311 102 V C -0.543 175.555 176.094 0.008 0.000 1.120 102 V CA -0.986 61.312 62.300 -0.002 0.000 0.980 102 V CB 2.047 33.825 31.823 -0.074 0.000 1.033 102 V HN 0.433 nan 8.190 nan 0.000 0.429 103 E N 2.266 122.479 120.200 0.021 0.000 2.694 103 E HA 0.369 4.719 4.350 -0.000 0.000 0.250 103 E C 1.069 177.676 176.600 0.011 0.000 0.963 103 E CA 1.176 57.590 56.400 0.023 0.000 0.949 103 E CB -0.408 29.303 29.700 0.018 0.000 0.911 103 E HN 1.162 nan 8.360 nan 0.000 0.500 104 G N 2.569 111.383 108.800 0.024 0.000 2.218 104 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 104 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 104 G C -0.347 174.581 174.900 0.047 0.000 0.994 104 G CA -0.236 44.881 45.100 0.029 0.000 0.637 104 G HN 0.546 nan 8.290 nan 0.000 0.505 105 D N 2.011 122.441 120.400 0.050 0.000 2.425 105 D HA 0.385 5.025 4.640 -0.000 0.000 0.247 105 D C 0.737 177.075 176.300 0.063 0.000 1.147 105 D CA 0.373 54.407 54.000 0.056 0.000 0.879 105 D CB 0.682 41.501 40.800 0.030 0.000 1.179 105 D HN 0.522 nan 8.370 nan 0.000 0.456 106 E N 0.552 120.809 120.200 0.096 0.000 2.354 106 E HA 0.344 4.694 4.350 -0.000 0.000 0.269 106 E C -0.228 176.428 176.600 0.094 0.000 1.036 106 E CA -0.531 55.948 56.400 0.131 0.000 0.876 106 E CB 1.280 31.134 29.700 0.257 0.000 1.009 106 E HN 0.261 nan 8.360 nan 0.000 0.416 107 V N -0.525 119.461 119.914 0.119 0.000 2.888 107 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 107 V C -0.198 176.001 176.094 0.174 0.000 1.114 107 V CA -1.068 61.305 62.300 0.123 0.000 0.940 107 V CB 1.640 33.544 31.823 0.134 0.000 1.021 107 V HN 0.744 nan 8.190 nan 0.000 0.426 108 T N 1.866 116.488 114.554 0.113 0.000 2.907 108 T HA 0.857 5.207 4.350 -0.000 0.000 0.284 108 T C -0.652 174.148 174.700 0.166 0.000 1.004 108 T CA -0.292 61.852 62.100 0.073 0.000 1.063 108 T CB 1.326 70.185 68.868 -0.015 0.000 0.992 108 T HN 1.731 nan 8.240 nan 0.000 0.483 109 Y N -1.307 119.039 120.300 0.076 0.000 2.670 109 Y HA 0.771 5.321 4.550 -0.000 0.000 0.334 109 Y C -1.035 174.939 175.900 0.122 0.000 1.185 109 Y CA -1.600 56.548 58.100 0.081 0.000 1.053 109 Y CB 1.225 39.736 38.460 0.085 0.000 1.298 109 Y HN 0.649 nan 8.280 nan 0.000 0.459 110 K N 1.516 122.066 120.400 0.250 0.000 2.156 110 K HA 0.612 4.932 4.320 -0.000 0.000 0.250 110 K C -0.973 175.878 176.600 0.417 0.000 0.955 110 K CA -0.915 55.501 56.287 0.216 0.000 0.855 110 K CB 1.950 34.510 32.500 0.101 0.000 1.101 110 K HN 0.738 nan 8.250 nan 0.000 0.434 111 M N 1.105 120.933 119.600 0.380 0.000 2.444 111 M HA 0.424 4.904 4.480 -0.000 0.000 0.319 111 M C -0.662 175.743 176.300 0.175 0.000 1.183 111 M CA -0.544 54.937 55.300 0.301 0.000 1.032 111 M CB 1.565 34.324 32.600 0.266 0.000 1.569 111 M HN 0.753 nan 8.290 nan 0.000 0.468 112 C N 0.249 119.627 119.300 0.129 0.000 3.292 112 C HA 0.598 5.058 4.460 -0.000 0.000 0.368 112 C C -0.854 174.175 174.990 0.065 0.000 1.141 112 C CA -0.613 58.455 59.018 0.084 0.000 1.194 112 C CB 1.306 29.087 27.740 0.067 0.000 1.533 112 C HN 0.924 nan 8.230 nan 0.000 0.532 113 S N 2.028 117.755 115.700 0.045 0.000 2.730 113 S HA 0.759 5.229 4.470 -0.000 0.000 0.284 113 S C -0.558 174.049 174.600 0.013 0.000 1.153 113 S CA -0.518 57.700 58.200 0.030 0.000 0.995 113 S CB 1.076 64.291 63.200 0.026 0.000 1.058 113 S HN 0.697 nan 8.310 nan 0.000 0.552 114 I N 2.734 123.302 120.570 -0.003 0.000 2.405 114 I HA 0.317 4.487 4.170 -0.000 0.000 0.280 114 I C -2.477 173.628 176.117 -0.020 0.000 1.027 114 I CA -2.129 59.157 61.300 -0.023 0.000 1.161 114 I CB 1.301 39.268 38.000 -0.056 0.000 1.300 114 I HN 0.312 nan 8.210 nan 0.000 0.463 115 P HA 0.178 nan 4.420 nan 0.000 0.274 115 P C -1.955 175.336 177.300 -0.014 0.000 1.260 115 P CA -0.966 62.130 63.100 -0.007 0.000 0.793 115 P CB -0.044 31.658 31.700 0.002 0.000 1.048 116 P HA 0.059 nan 4.420 nan 0.000 0.241 116 P C 0.532 177.831 177.300 -0.001 0.000 1.191 116 P CA 1.117 64.216 63.100 -0.002 0.000 0.771 116 P CB 0.061 31.760 31.700 -0.001 0.000 0.929 117 K N -0.587 119.810 120.400 -0.006 0.000 2.379 117 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 117 K C 0.009 176.607 176.600 -0.003 0.000 1.031 117 K CA -0.030 56.254 56.287 -0.005 0.000 1.037 117 K CB -0.454 32.041 32.500 -0.009 0.000 0.824 117 K HN 0.122 nan 8.250 nan 0.000 0.516 118 N N 2.403 121.101 118.700 -0.003 0.000 2.650 118 N HA -0.196 4.544 4.740 -0.000 0.000 0.272 118 N C 0.019 175.529 175.510 0.000 0.000 1.058 118 N CA 0.206 53.257 53.050 0.001 0.000 0.765 118 N CB -0.436 38.057 38.487 0.009 0.000 0.902 118 N HN 0.393 nan 8.380 nan 0.000 0.551 119 E N -0.061 120.134 120.200 -0.008 0.000 2.307 119 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 119 E C 0.270 176.868 176.600 -0.003 0.000 0.975 119 E CA 0.636 57.032 56.400 -0.007 0.000 0.878 119 E CB 0.354 30.044 29.700 -0.016 0.000 0.845 119 E HN 0.283 nan 8.360 nan 0.000 0.488 120 K N 0.796 121.191 120.400 -0.009 0.000 2.477 120 K HA 0.457 4.777 4.320 -0.000 0.000 0.255 120 K C -0.508 176.103 176.600 0.019 0.000 0.952 120 K CA -0.581 55.709 56.287 0.004 0.000 0.826 120 K CB 2.457 34.942 32.500 -0.026 0.000 1.331 120 K HN -0.080 nan 8.250 nan 0.000 0.437 121 L N 0.939 122.192 121.223 0.050 0.000 2.431 121 L HA 0.430 4.770 4.340 -0.000 0.000 0.260 121 L C 0.052 176.980 176.870 0.097 0.000 1.098 121 L CA -0.414 54.466 54.840 0.066 0.000 0.800 121 L CB 1.162 43.262 42.059 0.067 0.000 1.210 121 L HN 0.519 nan 8.230 nan 0.000 0.465 122 Q N 0.365 120.225 119.800 0.099 0.000 2.391 122 Q HA 0.598 4.938 4.340 -0.000 0.000 0.279 122 Q C -1.771 174.283 176.000 0.090 0.000 1.028 122 Q CA -0.737 55.142 55.803 0.127 0.000 0.836 122 Q CB 2.413 31.238 28.738 0.145 0.000 1.414 122 Q HN 0.704 nan 8.270 nan 0.000 0.397 123 A N 1.976 124.816 122.820 0.034 0.000 2.290 123 A HA 0.728 5.048 4.320 -0.000 0.000 0.310 123 A C -0.478 177.158 177.584 0.087 0.000 1.202 123 A CA -0.278 51.772 52.037 0.021 0.000 0.837 123 A CB 0.616 19.495 19.000 -0.202 0.000 1.139 123 A HN 0.641 nan 8.150 nan 0.000 0.509 124 V N -0.468 119.537 119.914 0.152 0.000 3.141 124 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 124 V C -0.167 176.003 176.094 0.127 0.000 1.157 124 V CA -0.873 61.494 62.300 0.113 0.000 1.041 124 V CB 1.168 33.041 31.823 0.084 0.000 1.071 124 V HN 1.032 nan 8.190 nan 0.000 0.441 125 E N -0.233 120.014 120.200 0.079 0.000 2.246 125 E HA -0.148 4.202 4.350 -0.000 0.000 0.173 125 E C -0.653 176.005 176.600 0.096 0.000 1.532 125 E CA 0.473 56.912 56.400 0.065 0.000 0.672 125 E CB -0.782 28.943 29.700 0.043 0.000 1.078 125 E HN 0.653 nan 8.360 nan 0.000 0.338 126 V N 1.977 121.946 119.914 0.092 0.000 2.347 126 V HA 0.322 4.442 4.120 -0.000 0.000 0.280 126 V C 0.391 176.530 176.094 0.075 0.000 1.021 126 V CA -0.623 61.745 62.300 0.113 0.000 0.847 126 V CB 1.809 33.681 31.823 0.081 0.000 0.990 126 V HN 0.149 nan 8.190 nan 0.000 0.444 127 V N 6.349 126.309 119.914 0.076 0.000 2.487 127 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 127 V C 0.030 176.143 176.094 0.032 0.000 1.028 127 V CA -0.591 61.735 62.300 0.044 0.000 0.860 127 V CB 1.993 33.828 31.823 0.020 0.000 0.991 127 V HN 0.701 nan 8.190 nan 0.000 0.427 128 I N 4.602 125.187 120.570 0.024 0.000 2.505 128 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 128 I C 1.545 177.633 176.117 -0.047 0.000 1.104 128 I CA 0.271 61.571 61.300 0.000 0.000 1.387 128 I CB 0.889 38.892 38.000 0.005 0.000 1.404 128 I HN 0.856 nan 8.210 nan 0.000 0.528 129 T N 1.158 115.652 114.554 -0.099 0.000 3.034 129 T HA 0.126 4.476 4.350 -0.000 0.000 0.248 129 T C 0.459 174.863 174.700 -0.493 0.000 1.040 129 T CA 0.286 62.214 62.100 -0.288 0.000 1.107 129 T CB -0.032 68.641 68.868 -0.324 0.000 0.932 129 T HN 0.602 nan 8.240 nan 0.000 0.474 130 H N -0.054 119.007 119.070 -0.014 0.000 2.782 130 H HA 0.581 5.137 4.556 -0.000 0.000 0.347 130 H C -1.178 174.115 175.328 -0.059 0.000 1.038 130 H CA -0.907 55.122 56.048 -0.032 0.000 1.255 130 H CB 1.595 31.350 29.762 -0.011 0.000 1.623 130 H HN 0.069 nan 8.280 nan 0.000 0.525 131 L N 2.227 123.445 121.223 -0.008 0.000 2.380 131 L HA 0.355 4.695 4.340 -0.000 0.000 0.273 131 L C 0.558 177.458 176.870 0.050 0.000 1.138 131 L CA -0.717 54.038 54.840 -0.140 0.000 0.832 131 L CB 0.731 42.484 42.059 -0.511 0.000 1.124 131 L HN 0.732 nan 8.230 nan 0.000 0.454 132 A N 6.196 129.106 122.820 0.150 0.000 2.526 132 A HA 0.152 4.472 4.320 -0.000 0.000 0.267 132 A C -1.126 176.533 177.584 0.125 0.000 1.095 132 A CA -0.850 51.258 52.037 0.117 0.000 0.775 132 A CB -0.397 18.652 19.000 0.081 0.000 1.036 132 A HN 0.668 nan 8.150 nan 0.000 0.510 133 P HA -0.056 nan 4.420 nan 0.000 0.231 133 P C 0.851 178.162 177.300 0.018 0.000 1.158 133 P CA 1.703 64.827 63.100 0.039 0.000 0.763 133 P CB 0.229 31.936 31.700 0.012 0.000 0.805 134 G N -1.558 107.239 108.800 -0.005 0.000 3.969 134 G HA2 0.158 4.118 3.960 -0.000 0.000 0.291 134 G HA3 0.158 4.118 3.960 -0.000 0.000 0.291 134 G C 0.538 175.395 174.900 -0.071 0.000 1.016 134 G CA 0.099 45.181 45.100 -0.031 0.000 0.819 134 G HN 0.149 nan 8.290 nan 0.000 0.493 135 T N -0.204 114.268 114.554 -0.137 0.000 3.003 135 T HA 0.318 4.668 4.350 -0.000 0.000 0.261 135 T C 0.384 174.929 174.700 -0.258 0.000 1.003 135 T CA -0.209 61.770 62.100 -0.202 0.000 0.917 135 T CB 0.662 69.381 68.868 -0.248 0.000 1.084 135 T HN 0.287 nan 8.240 nan 0.000 0.522 136 K N 1.724 121.974 120.400 -0.250 0.000 7.487 136 K HA -0.165 4.155 4.320 -0.000 0.000 0.616 136 K C -1.451 174.921 176.600 -0.380 0.000 2.591 136 K CA 0.478 56.646 56.287 -0.199 0.000 1.991 136 K CB -0.160 32.279 32.500 -0.103 0.000 2.106 136 K HN 0.493 nan 8.250 nan 0.000 0.261 137 H N 2.186 121.180 119.070 -0.125 0.000 2.747 137 H HA 0.394 4.950 4.556 -0.000 0.000 0.371 137 H C -0.103 175.189 175.328 -0.059 0.000 1.161 137 H CA -0.776 55.174 56.048 -0.163 0.000 1.167 137 H CB 1.696 31.218 29.762 -0.400 0.000 1.732 137 H HN 0.537 nan 8.280 nan 0.000 0.544 138 E N 0.513 120.771 120.200 0.096 0.000 2.412 138 E HA 0.421 4.771 4.350 -0.000 0.000 0.255 138 E C -0.474 176.178 176.600 0.087 0.000 0.933 138 E CA -0.998 55.445 56.400 0.071 0.000 0.823 138 E CB 2.220 31.904 29.700 -0.026 0.000 1.352 138 E HN 0.639 nan 8.360 nan 0.000 0.406 139 T N -3.109 111.422 114.554 -0.039 0.000 2.906 139 T HA 0.242 4.592 4.350 -0.000 0.000 0.295 139 T C 0.062 174.678 174.700 -0.139 0.000 1.075 139 T CA -0.835 61.176 62.100 -0.149 0.000 1.005 139 T CB 0.536 69.361 68.868 -0.072 0.000 1.136 139 T HN 0.611 nan 8.240 nan 0.000 0.498 140 W N 1.379 122.702 121.300 0.039 0.000 2.364 140 W HA 0.007 4.667 4.660 0.000 0.000 0.281 140 W C 2.030 178.564 176.519 0.025 0.000 1.219 140 W CA 0.762 58.130 57.345 0.038 0.000 1.220 140 W CB -0.565 28.913 29.460 0.029 0.000 1.127 140 W HN 0.827 nan 8.180 nan 0.000 0.556 141 S N 0.000 115.811 115.700 0.185 0.000 2.498 141 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 141 S CA 0.000 58.266 58.200 0.110 0.000 1.107 141 S CB 0.000 63.239 63.200 0.066 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517