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 2ahk_1_B DATA FIRST_RESID 40 DATA SEQUENCE AAPESFDEVY KGRRIQGRPA XXXXXXXXXX XGYEVFVDGV QLHVMRNADG DATA SEQUENCE SWISVVSHYD PVPTPRAAAR AAVDELQGAP LLP 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.641 177.584 0.096 0.000 1.274 40 A CA 0.000 52.076 52.037 0.064 0.000 0.836 40 A CB 0.000 19.030 19.000 0.050 0.000 0.831 41 A N 3.547 126.441 122.820 0.124 0.000 2.407 41 A HA 0.720 5.040 4.320 -0.001 0.000 0.248 41 A C -1.773 175.911 177.584 0.167 0.000 1.082 41 A CA -0.754 51.397 52.037 0.189 0.000 0.785 41 A CB -0.640 18.503 19.000 0.239 0.000 1.020 41 A HN 0.606 nan 8.150 nan 0.000 0.489 42 P HA 0.182 nan 4.420 nan 0.000 0.271 42 P C -0.173 177.235 177.300 0.179 0.000 1.244 42 P CA -0.340 62.788 63.100 0.046 0.000 0.793 42 P CB 0.366 31.920 31.700 -0.243 0.000 0.984 43 E N -0.121 120.158 120.200 0.133 0.000 2.392 43 E HA 0.152 4.502 4.350 -0.001 0.000 0.259 43 E C 0.354 177.118 176.600 0.274 0.000 1.108 43 E CA -0.043 56.455 56.400 0.163 0.000 0.916 43 E CB 0.322 30.083 29.700 0.102 0.000 0.989 43 E HN 0.511 nan 8.360 nan 0.000 0.432 44 S N 0.745 116.556 115.700 0.185 0.000 2.624 44 S HA 0.573 5.042 4.470 -0.001 0.000 0.263 44 S C -0.152 174.571 174.600 0.205 0.000 1.287 44 S CA -0.610 57.663 58.200 0.122 0.000 0.990 44 S CB 0.250 63.434 63.200 -0.026 0.000 0.950 44 S HN 0.446 nan 8.310 nan 0.000 0.561 45 F N -1.745 118.232 119.950 0.045 0.000 2.668 45 F HA 0.820 5.346 4.527 -0.001 0.000 0.309 45 F C -1.641 174.170 175.800 0.019 0.000 1.117 45 F CA -0.995 57.019 58.000 0.022 0.000 0.951 45 F CB 1.563 40.568 39.000 0.009 0.000 1.323 45 F HN 0.607 nan 8.300 nan 0.000 0.451 46 D N 1.087 121.603 120.400 0.194 0.000 2.861 46 D HA 0.394 5.034 4.640 -0.001 0.000 0.216 46 D C -1.602 174.797 176.300 0.164 0.000 1.323 46 D CA 0.046 54.099 54.000 0.089 0.000 0.917 46 D CB 1.995 42.789 40.800 -0.011 0.000 1.582 46 D HN 1.003 nan 8.370 nan 0.000 0.576 47 E N 0.418 120.730 120.200 0.187 0.000 2.429 47 E HA 0.532 4.882 4.350 -0.001 0.000 0.280 47 E C -1.631 175.060 176.600 0.153 0.000 1.068 47 E CA -1.005 55.486 56.400 0.153 0.000 0.837 47 E CB 1.012 30.807 29.700 0.158 0.000 1.357 47 E HN 0.037 nan 8.360 nan 0.000 0.455 48 V N 1.941 121.933 119.914 0.129 0.000 2.347 48 V HA 0.331 4.451 4.120 -0.001 0.000 0.280 48 V C -1.379 174.820 176.094 0.175 0.000 1.021 48 V CA -0.532 61.842 62.300 0.124 0.000 0.847 48 V CB 0.589 32.454 31.823 0.071 0.000 0.990 48 V HN 0.616 nan 8.190 nan 0.000 0.444 49 Y N 4.663 124.990 120.300 0.046 0.000 2.328 49 Y HA 0.468 5.017 4.550 -0.001 0.000 0.333 49 Y C 0.581 176.497 175.900 0.027 0.000 0.958 49 Y CA -1.560 56.559 58.100 0.032 0.000 1.167 49 Y CB 1.004 39.484 38.460 0.032 0.000 1.151 49 Y HN 0.736 nan 8.280 nan 0.000 0.470 50 K N 4.986 125.102 120.400 -0.473 0.000 3.257 50 K HA -0.216 4.103 4.320 -0.001 0.000 0.270 50 K C 0.913 177.408 176.600 -0.175 0.000 0.984 50 K CA 0.995 57.036 56.287 -0.411 0.000 0.739 50 K CB -1.467 30.653 32.500 -0.632 0.000 1.351 50 K HN 1.343 nan 8.250 nan 0.000 0.463 51 G N -0.341 108.406 108.800 -0.088 0.000 2.189 51 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.267 51 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.267 51 G C -0.011 174.887 174.900 -0.003 0.000 0.975 51 G CA 0.933 46.012 45.100 -0.035 0.000 0.644 51 G HN 0.438 nan 8.290 nan 0.000 0.537 52 R N -0.606 119.904 120.500 0.017 0.000 2.711 52 R HA 0.608 4.947 4.340 -0.001 0.000 0.284 52 R C 0.097 176.457 176.300 0.100 0.000 0.968 52 R CA -1.035 55.100 56.100 0.057 0.000 0.924 52 R CB 1.419 31.758 30.300 0.066 0.000 1.162 52 R HN 0.203 nan 8.270 nan 0.000 0.465 53 R N 3.433 123.986 120.500 0.089 0.000 2.234 53 R HA 0.298 4.637 4.340 -0.001 0.000 0.324 53 R C -0.390 175.989 176.300 0.131 0.000 1.054 53 R CA -0.232 55.927 56.100 0.098 0.000 0.912 53 R CB 0.293 30.626 30.300 0.055 0.000 1.030 53 R HN 0.636 nan 8.270 nan 0.000 0.455 54 I N 0.721 121.399 120.570 0.181 0.000 2.474 54 I HA 0.487 4.657 4.170 -0.001 0.000 0.294 54 I C -0.960 175.253 176.117 0.159 0.000 1.005 54 I CA -0.987 60.454 61.300 0.235 0.000 1.113 54 I CB 2.176 40.384 38.000 0.348 0.000 1.289 54 I HN 0.572 nan 8.210 nan 0.000 0.436 55 Q N 3.623 123.405 119.800 -0.030 0.000 2.397 55 Q HA 0.776 5.115 4.340 -0.001 0.000 0.275 55 Q C -0.705 174.843 176.000 -0.753 0.000 1.090 55 Q CA -0.991 54.558 55.803 -0.423 0.000 0.809 55 Q CB 2.952 31.588 28.738 -0.171 0.000 1.362 55 Q HN 1.003 nan 8.270 nan 0.000 0.431 56 G N 1.255 109.217 108.800 -1.397 0.000 2.667 56 G HA2 0.788 4.748 3.960 -0.001 0.000 0.298 56 G HA3 0.788 4.748 3.960 -0.001 0.000 0.298 56 G C -1.540 172.969 174.900 -0.651 0.000 1.377 56 G CA -0.642 43.924 45.100 -0.890 0.000 0.964 56 G HN 0.577 nan 8.290 nan 0.000 0.493 57 R N 1.146 121.079 120.500 -0.945 0.000 2.634 57 R HA 0.475 4.814 4.340 -0.001 0.000 0.263 57 R C -3.338 172.367 176.300 -0.991 0.000 1.060 57 R CA -1.537 54.120 56.100 -0.738 0.000 0.898 57 R CB 2.139 32.245 30.300 -0.322 0.000 1.253 57 R HN 0.405 nan 8.270 nan 0.000 0.461 58 P HA 0.138 nan 4.420 nan 0.000 0.271 58 P C -0.552 176.678 177.300 -0.117 0.000 1.216 58 P CA -0.008 62.999 63.100 -0.154 0.000 0.776 58 P CB 1.255 32.984 31.700 0.048 0.000 0.881 72 Y N 0.984 121.370 120.300 0.144 0.000 2.513 72 Y HA 0.596 5.145 4.550 -0.001 0.000 0.340 72 Y C -1.229 174.677 175.900 0.010 0.000 1.055 72 Y CA -0.790 57.367 58.100 0.094 0.000 1.020 72 Y CB 1.807 40.346 38.460 0.133 0.000 1.301 72 Y HN 0.072 nan 8.280 nan 0.000 0.453 73 E N 3.673 123.688 120.200 -0.309 0.000 2.238 73 E HA 0.694 5.043 4.350 -0.001 0.000 0.267 73 E C -1.549 174.820 176.600 -0.384 0.000 0.887 73 E CA -1.069 55.149 56.400 -0.304 0.000 0.769 73 E CB 2.939 32.470 29.700 -0.282 0.000 1.187 73 E HN 0.312 nan 8.360 nan 0.000 0.416 74 V N 2.957 122.604 119.914 -0.445 0.000 2.823 74 V HA 0.538 4.657 4.120 -0.001 0.000 0.312 74 V C -1.221 174.515 176.094 -0.598 0.000 1.072 74 V CA -0.746 61.379 62.300 -0.292 0.000 0.937 74 V CB 1.260 33.076 31.823 -0.011 0.000 1.013 74 V HN 0.531 nan 8.190 nan 0.000 0.430 75 F N 2.030 121.952 119.950 -0.046 0.000 2.565 75 F HA 0.698 5.225 4.527 -0.001 0.000 0.313 75 F C -0.296 175.513 175.800 0.014 0.000 1.091 75 F CA -0.932 57.054 58.000 -0.023 0.000 0.915 75 F CB 2.231 41.194 39.000 -0.062 0.000 1.208 75 F HN 0.118 nan 8.300 nan 0.000 0.453 76 V N 2.424 122.460 119.914 0.203 0.000 2.376 76 V HA 0.288 4.407 4.120 -0.001 0.000 0.287 76 V C -0.674 175.499 176.094 0.132 0.000 1.015 76 V CA -0.996 61.395 62.300 0.153 0.000 0.834 76 V CB 1.102 32.998 31.823 0.122 0.000 1.001 76 V HN 0.850 nan 8.190 nan 0.000 0.428 77 D N 4.472 124.937 120.400 0.109 0.000 2.772 77 D HA -0.201 4.439 4.640 -0.001 0.000 0.233 77 D C 1.352 177.691 176.300 0.065 0.000 1.143 77 D CA 1.741 55.784 54.000 0.071 0.000 0.700 77 D CB -1.047 39.789 40.800 0.060 0.000 1.076 77 D HN 1.354 nan 8.370 nan 0.000 0.430 78 G N -2.298 106.549 108.800 0.079 0.000 2.225 78 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.254 78 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.254 78 G C 0.395 175.402 174.900 0.179 0.000 0.988 78 G CA 0.255 45.382 45.100 0.045 0.000 0.625 78 G HN 0.641 nan 8.290 nan 0.000 0.527 79 V N 1.882 121.917 119.914 0.202 0.000 2.432 79 V HA 0.460 4.579 4.120 -0.001 0.000 0.275 79 V C 0.830 177.057 176.094 0.222 0.000 1.043 79 V CA -0.424 61.994 62.300 0.197 0.000 0.925 79 V CB 1.641 33.531 31.823 0.112 0.000 0.985 79 V HN 0.479 nan 8.190 nan 0.000 0.466 80 Q N 2.758 122.664 119.800 0.176 0.000 2.330 80 Q HA 0.307 4.647 4.340 -0.001 0.000 0.279 80 Q C -0.869 175.070 176.000 -0.101 0.000 1.024 80 Q CA -0.287 55.412 55.803 -0.174 0.000 0.900 80 Q CB 0.976 29.579 28.738 -0.225 0.000 1.221 80 Q HN 0.653 nan 8.270 nan 0.000 0.396 81 L N 4.331 125.456 121.223 -0.163 0.000 2.305 81 L HA 0.292 4.631 4.340 -0.001 0.000 0.284 81 L C -0.960 175.901 176.870 -0.016 0.000 1.013 81 L CA -0.525 54.295 54.840 -0.033 0.000 0.819 81 L CB 1.218 43.274 42.059 -0.004 0.000 1.227 81 L HN 0.684 nan 8.230 nan 0.000 0.417 82 H N 4.468 123.527 119.070 -0.019 0.000 2.929 82 H HA 0.498 5.054 4.556 -0.001 0.000 0.317 82 H C -0.772 174.580 175.328 0.041 0.000 1.031 82 H CA 0.502 56.557 56.048 0.012 0.000 1.466 82 H CB 0.616 30.401 29.762 0.039 0.000 1.482 82 H HN 0.537 nan 8.280 nan 0.000 0.561 83 V N 3.120 122.751 119.914 -0.472 0.000 2.962 83 V HA 0.593 4.712 4.120 -0.001 0.000 0.313 83 V C -0.471 175.438 176.094 -0.308 0.000 1.099 83 V CA -1.141 61.001 62.300 -0.264 0.000 0.971 83 V CB 2.138 33.994 31.823 0.055 0.000 1.028 83 V HN 0.819 nan 8.190 nan 0.000 0.430 84 M N 2.519 122.021 119.600 -0.163 0.000 2.501 84 M HA 0.585 5.065 4.480 -0.001 0.000 0.293 84 M C -0.811 175.224 176.300 -0.442 0.000 1.192 84 M CA -0.636 54.531 55.300 -0.221 0.000 0.886 84 M CB 2.940 35.419 32.600 -0.200 0.000 1.710 84 M HN 0.898 nan 8.290 nan 0.000 0.457 85 R N 2.304 122.337 120.500 -0.780 0.000 2.346 85 R HA 0.421 4.760 4.340 -0.001 0.000 0.311 85 R C -0.988 174.923 176.300 -0.647 0.000 0.983 85 R CA -0.528 54.800 56.100 -1.287 0.000 0.880 85 R CB 0.876 30.225 30.300 -1.585 0.000 1.100 85 R HN 0.689 nan 8.270 nan 0.000 0.453 86 N N 1.881 120.249 118.700 -0.553 0.000 2.463 86 N HA 0.091 4.831 4.740 -0.001 0.000 0.270 86 N C 0.708 176.065 175.510 -0.255 0.000 1.205 86 N CA 0.223 53.092 53.050 -0.303 0.000 0.974 86 N CB 1.444 39.801 38.487 -0.218 0.000 1.197 86 N HN 0.710 nan 8.380 nan 0.000 0.504 87 A N 0.790 123.514 122.820 -0.160 0.000 1.948 87 A HA -0.213 4.107 4.320 -0.001 0.000 0.220 87 A C 1.304 178.823 177.584 -0.108 0.000 1.177 87 A CA 1.974 53.940 52.037 -0.119 0.000 0.636 87 A CB -0.460 18.494 19.000 -0.078 0.000 0.815 87 A HN 0.801 nan 8.150 nan 0.000 0.449 88 D N -1.952 118.387 120.400 -0.103 0.000 2.352 88 D HA 0.244 4.884 4.640 -0.001 0.000 0.232 88 D C 1.166 177.416 176.300 -0.084 0.000 1.055 88 D CA 1.081 55.035 54.000 -0.076 0.000 0.891 88 D CB -0.581 40.185 40.800 -0.056 0.000 0.897 88 D HN 0.835 nan 8.370 nan 0.000 0.529 89 G N 0.052 108.767 108.800 -0.141 0.000 2.217 89 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.246 89 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.246 89 G C 0.501 175.316 174.900 -0.141 0.000 0.990 89 G CA 0.472 45.493 45.100 -0.131 0.000 0.627 89 G HN 0.815 nan 8.290 nan 0.000 0.522 90 S N -0.898 114.715 115.700 -0.146 0.000 2.634 90 S HA 0.715 5.185 4.470 -0.001 0.000 0.261 90 S C -0.194 174.253 174.600 -0.255 0.000 1.271 90 S CA 0.073 58.243 58.200 -0.051 0.000 0.985 90 S CB 1.225 64.406 63.200 -0.033 0.000 0.968 90 S HN 0.649 nan 8.310 nan 0.000 0.568 91 W N -0.142 121.084 121.300 -0.124 0.000 2.962 91 W HA 0.764 5.424 4.660 -0.001 0.000 0.341 91 W C -0.435 175.985 176.519 -0.165 0.000 1.155 91 W CA -0.969 56.285 57.345 -0.152 0.000 1.165 91 W CB 1.341 30.698 29.460 -0.171 0.000 1.435 91 W HN 0.853 nan 8.180 nan 0.000 0.546 92 I N -0.232 120.342 120.570 0.007 0.000 2.994 92 I HA 0.834 5.004 4.170 -0.001 0.000 0.306 92 I C -0.330 175.682 176.117 -0.174 0.000 1.195 92 I CA -1.007 60.209 61.300 -0.140 0.000 1.001 92 I CB 2.013 39.805 38.000 -0.347 0.000 1.244 92 I HN 0.327 nan 8.210 nan 0.000 0.437 93 S N 2.209 117.815 115.700 -0.157 0.000 2.715 93 S HA 0.460 4.930 4.470 -0.001 0.000 0.307 93 S C 0.452 175.047 174.600 -0.009 0.000 1.119 93 S CA -0.263 57.887 58.200 -0.084 0.000 0.937 93 S CB 2.010 65.208 63.200 -0.003 0.000 1.150 93 S HN 0.710 nan 8.310 nan 0.000 0.521 94 V N 1.294 121.319 119.914 0.185 0.000 2.626 94 V HA -0.050 4.070 4.120 -0.001 0.000 0.252 94 V C 1.870 178.067 176.094 0.170 0.000 1.067 94 V CA 2.069 64.553 62.300 0.307 0.000 1.081 94 V CB -0.268 31.722 31.823 0.280 0.000 0.686 94 V HN 0.897 nan 8.190 nan 0.000 0.468 95 V N -0.721 119.261 119.914 0.113 0.000 3.646 95 V HA 0.327 4.446 4.120 -0.001 0.000 0.277 95 V C 0.720 176.869 176.094 0.092 0.000 1.274 95 V CA 0.829 63.187 62.300 0.096 0.000 1.164 95 V CB -0.332 31.539 31.823 0.081 0.000 0.926 95 V HN 0.711 nan 8.190 nan 0.000 0.442 96 S N -1.760 113.987 115.700 0.079 0.000 2.645 96 S HA 0.217 4.686 4.470 -0.001 0.000 0.168 96 S C 0.369 174.979 174.600 0.016 0.000 0.988 96 S CA -0.403 57.842 58.200 0.075 0.000 1.132 96 S CB -0.942 62.289 63.200 0.052 0.000 1.691 96 S HN 0.503 nan 8.310 nan 0.000 0.457 97 H N 0.880 119.880 119.070 -0.116 0.000 2.562 97 H HA 0.196 4.752 4.556 0.000 0.000 0.272 97 H C -0.470 174.546 175.328 -0.520 0.000 1.019 97 H CA 0.846 56.694 56.048 -0.334 0.000 1.160 97 H CB 0.136 29.613 29.762 -0.475 0.000 1.334 97 H HN 0.778 nan 8.280 nan 0.000 0.611 98 Y N -1.331 119.045 120.300 0.127 0.000 2.717 98 Y HA 0.172 4.721 4.550 -0.001 0.000 0.250 98 Y C -0.041 175.884 175.900 0.043 0.000 1.149 98 Y CA -0.556 57.596 58.100 0.087 0.000 1.211 98 Y CB 1.028 39.533 38.460 0.074 0.000 1.289 98 Y HN -0.012 nan 8.280 nan 0.000 0.552 99 D N 2.264 122.739 120.400 0.125 0.000 2.404 99 D HA 0.239 4.878 4.640 -0.001 0.000 0.267 99 D C -2.859 173.457 176.300 0.027 0.000 1.194 99 D CA -2.254 51.793 54.000 0.078 0.000 0.910 99 D CB 1.353 42.201 40.800 0.080 0.000 1.090 99 D HN -0.111 nan 8.370 nan 0.000 0.511 100 P HA 0.089 nan 4.420 nan 0.000 0.268 100 P C -0.282 177.024 177.300 0.010 0.000 1.204 100 P CA -0.342 62.756 63.100 -0.002 0.000 0.768 100 P CB 1.103 32.795 31.700 -0.013 0.000 0.842 101 V N 0.341 120.269 119.914 0.023 0.000 2.960 101 V HA 0.457 4.577 4.120 -0.001 0.000 0.315 101 V C -1.719 174.405 176.094 0.051 0.000 1.087 101 V CA -2.398 59.912 62.300 0.016 0.000 0.982 101 V CB 1.602 33.419 31.823 -0.010 0.000 1.039 101 V HN 0.238 nan 8.190 nan 0.000 0.437 102 P HA -0.051 nan 4.420 nan 0.000 0.216 102 P C 0.619 177.972 177.300 0.088 0.000 1.150 102 P CA 2.098 65.222 63.100 0.040 0.000 0.837 102 P CB -0.009 31.683 31.700 -0.013 0.000 0.786 103 T N -7.155 107.373 114.554 -0.045 0.000 2.841 103 T HA 0.465 4.814 4.350 -0.001 0.000 0.296 103 T C -2.577 171.769 174.700 -0.590 0.000 1.166 103 T CA -2.032 59.893 62.100 -0.292 0.000 1.007 103 T CB 1.811 70.489 68.868 -0.317 0.000 1.253 103 T HN -0.320 nan 8.240 nan 0.000 0.511 104 P HA 0.008 nan 4.420 nan 0.000 0.217 104 P C 1.551 178.549 177.300 -0.503 0.000 1.150 104 P CA 0.822 63.353 63.100 -0.948 0.000 0.832 104 P CB 0.075 30.998 31.700 -1.295 0.000 0.787 105 R N 0.037 120.081 120.500 -0.759 0.000 2.092 105 R HA -0.064 4.275 4.340 -0.001 0.000 0.231 105 R C 2.069 178.025 176.300 -0.573 0.000 1.119 105 R CA 1.501 56.950 56.100 -1.086 0.000 0.970 105 R CB -0.804 28.705 30.300 -1.318 0.000 0.864 105 R HN 0.051 nan 8.270 nan 0.000 0.440 106 A N 0.632 123.198 122.820 -0.424 0.000 1.933 106 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 106 A C 2.319 179.782 177.584 -0.202 0.000 1.175 106 A CA 1.560 53.427 52.037 -0.283 0.000 0.628 106 A CB -0.669 18.214 19.000 -0.196 0.000 0.814 106 A HN 0.531 nan 8.150 nan 0.000 0.444 107 A N -0.229 122.486 122.820 -0.175 0.000 1.930 107 A HA 0.232 4.551 4.320 -0.001 0.000 0.217 107 A C 2.468 180.019 177.584 -0.055 0.000 1.175 107 A CA 1.836 53.825 52.037 -0.081 0.000 0.627 107 A CB -0.884 18.091 19.000 -0.041 0.000 0.815 107 A HN 0.981 nan 8.150 nan 0.000 0.443 108 A N -0.107 122.674 122.820 -0.064 0.000 1.930 108 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 108 A C 2.235 179.813 177.584 -0.010 0.000 1.175 108 A CA 1.377 53.431 52.037 0.029 0.000 0.627 108 A CB -0.419 18.689 19.000 0.180 0.000 0.815 108 A HN 0.535 nan 8.150 nan 0.000 0.443 109 R N -0.530 119.859 120.500 -0.185 0.000 2.092 109 R HA -0.023 4.316 4.340 -0.001 0.000 0.231 109 R C 2.416 178.700 176.300 -0.026 0.000 1.119 109 R CA 1.064 56.959 56.100 -0.342 0.000 0.970 109 R CB -0.403 29.410 30.300 -0.812 0.000 0.864 109 R HN 0.503 nan 8.270 nan 0.000 0.440 110 A N 1.309 124.105 122.820 -0.039 0.000 1.930 110 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 110 A C 2.351 179.976 177.584 0.069 0.000 1.175 110 A CA 1.528 53.581 52.037 0.025 0.000 0.627 110 A CB -0.470 18.531 19.000 0.001 0.000 0.815 110 A HN 0.373 nan 8.150 nan 0.000 0.443 111 A N -0.504 122.356 122.820 0.066 0.000 1.873 111 A HA -0.003 4.316 4.320 -0.001 0.000 0.215 111 A C 2.209 179.860 177.584 0.111 0.000 1.186 111 A CA 1.740 53.827 52.037 0.082 0.000 0.616 111 A CB -0.993 18.053 19.000 0.077 0.000 0.823 111 A HN 0.379 nan 8.150 nan 0.000 0.442 112 V N 0.728 120.738 119.914 0.160 0.000 2.392 112 V HA -0.262 3.857 4.120 -0.001 0.000 0.249 112 V C 2.204 178.386 176.094 0.146 0.000 1.059 112 V CA 2.349 64.758 62.300 0.181 0.000 1.051 112 V CB -0.846 31.169 31.823 0.319 0.000 0.658 112 V HN 0.500 nan 8.190 nan 0.000 0.455 113 D N -0.410 120.106 120.400 0.192 0.000 2.092 113 D HA -0.173 4.466 4.640 -0.001 0.000 0.193 113 D C 2.282 178.631 176.300 0.082 0.000 0.994 113 D CA 1.275 55.356 54.000 0.134 0.000 0.828 113 D CB -0.274 40.615 40.800 0.149 0.000 0.963 113 D HN 0.384 nan 8.370 nan 0.000 0.450 114 E N 0.570 120.819 120.200 0.082 0.000 2.077 114 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 114 E C 2.379 179.014 176.600 0.058 0.000 0.989 114 E CA 0.462 56.902 56.400 0.066 0.000 0.800 114 E CB -0.209 29.533 29.700 0.070 0.000 0.746 114 E HN 0.296 nan 8.360 nan 0.000 0.452 115 L N 0.325 121.585 121.223 0.062 0.000 2.201 115 L HA -0.122 4.217 4.340 -0.001 0.000 0.212 115 L C 0.881 177.774 176.870 0.039 0.000 1.105 115 L CA 0.666 55.538 54.840 0.052 0.000 0.775 115 L CB -0.316 41.778 42.059 0.059 0.000 0.913 115 L HN 0.164 nan 8.230 nan 0.000 0.440 116 Q N -0.273 119.547 119.800 0.034 0.000 2.439 116 Q HA -0.294 4.046 4.340 -0.001 0.000 0.325 116 Q C 1.097 177.105 176.000 0.013 0.000 1.372 116 Q CA 0.238 56.051 55.803 0.018 0.000 0.909 116 Q CB -1.888 26.861 28.738 0.018 0.000 1.167 116 Q HN 0.706 nan 8.270 nan 0.000 0.418 117 G N -1.916 106.892 108.800 0.013 0.000 2.225 117 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.254 117 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.254 117 G C 0.297 175.210 174.900 0.020 0.000 0.988 117 G CA 0.088 45.194 45.100 0.012 0.000 0.625 117 G HN 1.179 nan 8.290 nan 0.000 0.527 118 A N 1.312 124.148 122.820 0.026 0.000 2.440 118 A HA 0.648 4.967 4.320 -0.001 0.000 0.251 118 A C -1.492 176.113 177.584 0.035 0.000 1.089 118 A CA -0.565 51.489 52.037 0.029 0.000 0.779 118 A CB 0.167 19.184 19.000 0.030 0.000 1.022 118 A HN 0.211 nan 8.150 nan 0.000 0.492 119 P HA 0.162 nan 4.420 nan 0.000 0.268 119 P C -0.314 177.012 177.300 0.043 0.000 1.205 119 P CA -0.104 63.019 63.100 0.038 0.000 0.771 119 P CB 0.438 32.157 31.700 0.032 0.000 0.858 120 L N 3.130 124.384 121.223 0.051 0.000 2.417 120 L HA 0.224 4.563 4.340 -0.001 0.000 0.268 120 L C 0.308 177.207 176.870 0.049 0.000 1.158 120 L CA -0.430 54.442 54.840 0.054 0.000 0.819 120 L CB 0.306 42.404 42.059 0.064 0.000 1.112 120 L HN 0.231 nan 8.230 nan 0.000 0.458 121 L N 4.974 126.223 121.223 0.044 0.000 2.289 121 L HA 0.381 4.720 4.340 -0.001 0.000 0.285 121 L C -1.493 175.401 176.870 0.040 0.000 1.049 121 L CA -1.587 53.276 54.840 0.038 0.000 0.804 121 L CB 1.508 43.586 42.059 0.031 0.000 1.195 121 L HN 0.551 nan 8.230 nan 0.000 0.428 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.125 63.100 0.042 0.000 0.800 122 P CB 0.000 31.726 31.700 0.044 0.000 0.726