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 3kud_1_B DATA FIRST_RESID 56 DATA SEQUENCE NTIRVFLPNK QRTVVNVRNG MSLHDCLMKK LKVRGLQPEC CAVFRLLHEH DATA SEQUENCE KGKKARLDWN TDAASLIGEE LQVDFL 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 56 N HA 0.000 nan 4.740 nan 0.000 0.000 56 N C 0.000 175.515 175.510 0.009 0.000 0.000 56 N CA 0.000 53.054 53.050 0.007 0.000 0.000 56 N CB 0.000 38.491 38.487 0.007 0.000 0.000 57 T N 0.420 114.980 114.554 0.011 0.000 2.718 57 T HA 0.774 5.117 4.350 -0.012 0.000 0.267 57 T C -1.609 173.100 174.700 0.015 0.000 0.957 57 T CA -0.475 61.633 62.100 0.013 0.000 1.025 57 T CB 1.434 70.311 68.868 0.015 0.000 1.355 57 T HN 0.206 nan 8.240 nan 0.000 0.572 58 I N 1.802 122.384 120.570 0.019 0.000 2.548 58 I HA 0.469 4.632 4.170 -0.012 0.000 0.287 58 I C -0.471 175.669 176.117 0.038 0.000 1.103 58 I CA -0.970 60.344 61.300 0.024 0.000 1.049 58 I CB 1.977 39.988 38.000 0.018 0.000 1.232 58 I HN 0.328 nan 8.210 nan 0.000 0.429 59 R N 5.862 126.396 120.500 0.056 0.000 2.593 59 R HA 0.387 4.720 4.340 -0.012 0.000 0.282 59 R C -1.363 175.023 176.300 0.143 0.000 1.300 59 R CA -0.428 55.729 56.100 0.095 0.000 1.221 59 R CB 0.424 30.793 30.300 0.115 0.000 1.157 59 R HN 0.462 nan 8.270 nan 0.000 0.555 60 V N 6.400 126.383 119.914 0.115 0.000 2.385 60 V HA 0.254 4.367 4.120 -0.012 0.000 0.269 60 V C 0.438 176.654 176.094 0.203 0.000 1.043 60 V CA -0.404 61.971 62.300 0.125 0.000 0.906 60 V CB 0.696 32.548 31.823 0.048 0.000 0.995 60 V HN 0.457 nan 8.190 nan 0.000 0.467 61 F N 5.383 125.326 119.950 -0.013 0.000 2.472 61 F HA 0.340 4.862 4.527 -0.010 0.000 0.364 61 F C 0.606 176.391 175.800 -0.025 0.000 1.090 61 F CA -0.134 57.865 58.000 -0.002 0.000 1.188 61 F CB 0.660 39.677 39.000 0.027 0.000 1.105 61 F HN 0.310 nan 8.300 nan 0.000 0.536 62 L N 5.157 126.405 121.223 0.042 0.000 2.472 62 L HA 0.402 4.735 4.340 -0.012 0.000 0.256 62 L C -2.110 174.775 176.870 0.025 0.000 1.111 62 L CA -2.152 52.690 54.840 0.003 0.000 0.800 62 L CB 0.452 42.489 42.059 -0.038 0.000 1.286 62 L HN 0.322 nan 8.230 nan 0.000 0.479 63 P HA 0.124 nan 4.420 nan 0.000 0.268 63 P C -0.606 176.754 177.300 0.101 0.000 1.204 63 P CA 0.466 63.584 63.100 0.031 0.000 0.768 63 P CB 0.351 31.957 31.700 -0.156 0.000 0.842 64 N N 0.955 119.742 118.700 0.145 0.000 2.976 64 N HA -0.174 4.559 4.740 -0.012 0.000 0.206 64 N C -0.506 175.044 175.510 0.067 0.000 0.910 64 N CA 0.654 53.775 53.050 0.119 0.000 1.030 64 N CB -1.019 37.543 38.487 0.124 0.000 1.019 64 N HN 0.439 nan 8.380 nan 0.000 0.577 65 K N -0.632 119.796 120.400 0.046 0.000 2.996 65 K HA -0.070 4.243 4.320 -0.012 0.000 0.223 65 K C -1.558 174.995 176.600 -0.078 0.000 1.263 65 K CA 0.342 56.627 56.287 -0.003 0.000 0.687 65 K CB -1.256 31.252 32.500 0.015 0.000 2.017 65 K HN 0.408 nan 8.250 nan 0.000 0.561 66 Q N 0.725 120.466 119.800 -0.099 0.000 2.325 66 Q HA 0.438 4.771 4.340 -0.012 0.000 0.270 66 Q C -0.698 175.169 176.000 -0.221 0.000 1.020 66 Q CA -1.170 54.556 55.803 -0.130 0.000 0.785 66 Q CB 2.050 30.751 28.738 -0.062 0.000 1.259 66 Q HN -0.022 nan 8.270 nan 0.000 0.452 67 R N 1.515 121.851 120.500 -0.274 0.000 2.428 67 R HA 0.566 4.899 4.340 -0.012 0.000 0.294 67 R C -1.043 175.173 176.300 -0.140 0.000 1.000 67 R CA -0.061 55.852 56.100 -0.312 0.000 0.960 67 R CB 1.700 31.780 30.300 -0.366 0.000 1.076 67 R HN 0.672 nan 8.270 nan 0.000 0.475 68 T N 2.176 116.679 114.554 -0.084 0.000 2.912 68 T HA 0.550 4.893 4.350 -0.012 0.000 0.299 68 T C -1.218 173.476 174.700 -0.011 0.000 1.052 68 T CA -0.512 61.565 62.100 -0.040 0.000 0.996 68 T CB 1.149 70.002 68.868 -0.025 0.000 1.070 68 T HN 0.183 nan 8.240 nan 0.000 0.465 69 V N 4.790 124.701 119.914 -0.004 0.000 2.483 69 V HA 0.694 4.807 4.120 -0.012 0.000 0.295 69 V C 0.070 176.169 176.094 0.010 0.000 1.035 69 V CA -0.812 61.496 62.300 0.013 0.000 0.896 69 V CB 1.442 33.275 31.823 0.017 0.000 0.986 69 V HN 0.834 nan 8.190 nan 0.000 0.447 70 V N 1.390 121.313 119.914 0.015 0.000 2.378 70 V HA 0.493 4.606 4.120 -0.012 0.000 0.288 70 V C 0.101 176.203 176.094 0.013 0.000 1.016 70 V CA -0.804 61.504 62.300 0.012 0.000 0.840 70 V CB 1.279 33.112 31.823 0.015 0.000 0.994 70 V HN 0.948 nan 8.190 nan 0.000 0.431 71 N N 3.489 122.195 118.700 0.009 0.000 2.447 71 N HA 0.171 4.904 4.740 -0.012 0.000 0.263 71 N C -0.657 174.859 175.510 0.011 0.000 1.226 71 N CA -0.300 52.755 53.050 0.009 0.000 0.906 71 N CB 1.224 39.714 38.487 0.006 0.000 1.060 71 N HN 0.643 nan 8.380 nan 0.000 0.468 72 V N 4.835 124.756 119.914 0.012 0.000 2.350 72 V HA 0.253 4.366 4.120 -0.012 0.000 0.276 72 V C 0.645 176.746 176.094 0.012 0.000 1.028 72 V CA -0.471 61.837 62.300 0.014 0.000 0.860 72 V CB 0.993 32.825 31.823 0.014 0.000 0.990 72 V HN 0.770 nan 8.190 nan 0.000 0.453 73 R N 3.180 123.688 120.500 0.013 0.000 2.465 73 R HA 0.503 4.836 4.340 -0.012 0.000 0.198 73 R C -0.050 176.258 176.300 0.014 0.000 1.188 73 R CA -0.493 55.614 56.100 0.011 0.000 1.080 73 R CB 0.400 30.706 30.300 0.010 0.000 1.862 73 R HN 0.700 nan 8.270 nan 0.000 0.517 74 N N -1.801 116.908 118.700 0.014 0.000 2.262 74 N HA 0.367 5.100 4.740 -0.012 0.000 0.295 74 N C -0.453 175.067 175.510 0.017 0.000 1.161 74 N CA 0.145 53.204 53.050 0.015 0.000 0.767 74 N CB 2.178 40.672 38.487 0.012 0.000 1.499 74 N HN 0.647 nan 8.380 nan 0.000 0.476 75 G N 0.907 109.719 108.800 0.019 0.000 2.345 75 G HA2 -0.269 3.683 3.960 -0.012 0.000 0.218 75 G HA3 -0.269 3.683 3.960 -0.012 0.000 0.218 75 G C 0.055 174.974 174.900 0.031 0.000 1.058 75 G CA -0.225 44.889 45.100 0.022 0.000 0.632 75 G HN 0.456 nan 8.290 nan 0.000 0.508 76 M N 3.003 122.624 119.600 0.035 0.000 2.260 76 M HA 0.392 4.865 4.480 -0.012 0.000 0.348 76 M C 1.397 177.734 176.300 0.063 0.000 1.342 76 M CA 0.630 55.961 55.300 0.050 0.000 1.040 76 M CB 0.590 33.217 32.600 0.045 0.000 1.810 76 M HN 0.571 nan 8.290 nan 0.000 0.453 77 S N 3.901 119.656 115.700 0.091 0.000 2.549 77 S HA 0.275 4.738 4.470 -0.012 0.000 0.260 77 S C 0.906 175.595 174.600 0.148 0.000 1.217 77 S CA -0.664 57.607 58.200 0.119 0.000 1.001 77 S CB 0.336 63.628 63.200 0.152 0.000 1.059 77 S HN 0.884 nan 8.310 nan 0.000 0.537 78 L N -1.677 119.671 121.223 0.209 0.000 2.554 78 L HA 0.325 4.658 4.340 -0.012 0.000 0.225 78 L C 2.223 179.360 176.870 0.445 0.000 1.104 78 L CA 0.757 55.739 54.840 0.237 0.000 0.866 78 L CB -0.690 41.431 42.059 0.104 0.000 1.047 78 L HN 0.818 nan 8.230 nan 0.000 0.468 79 H N 1.171 120.482 119.070 0.400 0.000 2.290 79 H HA -0.195 4.354 4.556 -0.012 0.000 0.298 79 H C 1.684 177.037 175.328 0.042 0.000 1.087 79 H CA 2.638 58.782 56.048 0.161 0.000 1.291 79 H CB 0.080 29.887 29.762 0.074 0.000 1.369 79 H HN 0.397 nan 8.280 nan 0.000 0.492 80 D N -0.397 120.096 120.400 0.155 0.000 2.097 80 D HA -0.179 4.454 4.640 -0.012 0.000 0.195 80 D C 2.505 178.812 176.300 0.012 0.000 0.989 80 D CA 1.621 55.657 54.000 0.060 0.000 0.827 80 D CB -0.962 39.894 40.800 0.093 0.000 0.966 80 D HN 0.632 nan 8.370 nan 0.000 0.456 81 C N -0.405 118.924 119.300 0.049 0.000 2.472 81 C HA 0.183 4.636 4.460 -0.012 0.000 0.278 81 C C 2.289 177.292 174.990 0.021 0.000 1.447 81 C CA -0.076 58.962 59.018 0.033 0.000 1.773 81 C CB -1.266 26.501 27.740 0.046 0.000 1.793 81 C HN 0.151 nan 8.230 nan 0.000 0.544 82 L N -0.853 120.382 121.223 0.021 0.000 2.717 82 L HA 0.271 4.604 4.340 -0.012 0.000 0.239 82 L C 2.564 179.366 176.870 -0.113 0.000 1.086 82 L CA 0.207 55.057 54.840 0.018 0.000 0.897 82 L CB -0.490 41.685 42.059 0.194 0.000 1.214 82 L HN 0.158 nan 8.230 nan 0.000 0.508 83 M N 0.365 119.811 119.600 -0.255 0.000 2.159 83 M HA -0.249 4.224 4.480 -0.012 0.000 0.263 83 M C 2.129 178.293 176.300 -0.228 0.000 1.063 83 M CA 1.825 56.889 55.300 -0.394 0.000 1.110 83 M CB -0.244 31.985 32.600 -0.619 0.000 1.374 83 M HN 0.161 nan 8.290 nan 0.000 0.411 84 K N -0.144 120.166 120.400 -0.151 0.000 2.097 84 K HA -0.174 4.139 4.320 -0.012 0.000 0.205 84 K C 1.864 178.416 176.600 -0.079 0.000 1.050 84 K CA 1.097 57.326 56.287 -0.096 0.000 0.938 84 K CB 0.152 32.613 32.500 -0.066 0.000 0.718 84 K HN 0.079 nan 8.250 nan 0.000 0.442 85 K N 0.705 121.061 120.400 -0.073 0.000 2.026 85 K HA -0.122 4.191 4.320 -0.012 0.000 0.208 85 K C 2.110 178.671 176.600 -0.063 0.000 1.048 85 K CA 1.197 57.452 56.287 -0.053 0.000 0.929 85 K CB -0.504 31.977 32.500 -0.032 0.000 0.713 85 K HN 0.096 nan 8.250 nan 0.000 0.439 86 L N 1.456 122.625 121.223 -0.091 0.000 2.005 86 L HA -0.113 4.220 4.340 -0.012 0.000 0.207 86 L C 2.231 179.051 176.870 -0.083 0.000 1.072 86 L CA 1.652 56.434 54.840 -0.097 0.000 0.744 86 L CB -0.439 41.532 42.059 -0.146 0.000 0.895 86 L HN 0.086 nan 8.230 nan 0.000 0.433 87 K N -0.260 120.080 120.400 -0.100 0.000 2.211 87 K HA -0.151 4.162 4.320 -0.012 0.000 0.204 87 K C 1.967 178.539 176.600 -0.047 0.000 1.047 87 K CA 1.687 57.929 56.287 -0.075 0.000 0.935 87 K CB -0.372 32.076 32.500 -0.087 0.000 0.728 87 K HN 0.381 nan 8.250 nan 0.000 0.452 88 V N -1.190 118.697 119.914 -0.045 0.000 2.427 88 V HA -0.134 3.979 4.120 -0.012 0.000 0.248 88 V C 1.582 177.664 176.094 -0.022 0.000 1.051 88 V CA 1.226 63.508 62.300 -0.031 0.000 1.048 88 V CB -0.593 31.212 31.823 -0.030 0.000 0.666 88 V HN 0.055 nan 8.190 nan 0.000 0.456 89 R N 1.567 122.053 120.500 -0.024 0.000 2.526 89 R HA 0.310 4.643 4.340 -0.012 0.000 0.223 89 R C 1.702 178.006 176.300 0.006 0.000 1.250 89 R CA 0.657 56.751 56.100 -0.010 0.000 1.227 89 R CB -0.955 29.336 30.300 -0.016 0.000 1.109 89 R HN 0.786 nan 8.270 nan 0.000 0.499 90 G N -0.156 108.645 108.800 0.002 0.000 2.256 90 G HA2 -0.317 3.635 3.960 -0.012 0.000 0.279 90 G HA3 -0.317 3.635 3.960 -0.012 0.000 0.279 90 G C 0.146 175.064 174.900 0.030 0.000 0.998 90 G CA 0.567 45.675 45.100 0.014 0.000 0.720 90 G HN 0.322 nan 8.290 nan 0.000 0.521 91 L N -1.167 120.064 121.223 0.013 0.000 2.358 91 L HA 0.635 4.968 4.340 -0.012 0.000 0.268 91 L C 0.075 176.925 176.870 -0.034 0.000 1.032 91 L CA -1.011 53.840 54.840 0.018 0.000 0.805 91 L CB 1.539 43.580 42.059 -0.030 0.000 1.253 91 L HN 0.099 nan 8.230 nan 0.000 0.452 92 Q N 1.622 121.406 119.800 -0.026 0.000 2.341 92 Q HA 0.291 4.624 4.340 -0.012 0.000 0.268 92 Q C -1.942 173.970 176.000 -0.147 0.000 1.013 92 Q CA -1.789 53.975 55.803 -0.066 0.000 0.798 92 Q CB 1.225 29.962 28.738 -0.003 0.000 1.253 92 Q HN 0.198 nan 8.270 nan 0.000 0.457 93 P HA -0.281 nan 4.420 nan 0.000 0.216 93 P C -0.067 176.946 177.300 -0.480 0.000 1.154 93 P CA 1.581 64.330 63.100 -0.586 0.000 0.865 93 P CB 0.322 31.643 31.700 -0.633 0.000 0.789 94 E N -1.841 118.232 120.200 -0.212 0.000 2.437 94 E HA 0.083 4.426 4.350 -0.012 0.000 0.189 94 E C 1.223 177.845 176.600 0.037 0.000 1.054 94 E CA -0.138 56.220 56.400 -0.070 0.000 0.874 94 E CB -0.812 28.865 29.700 -0.038 0.000 1.011 94 E HN 0.159 nan 8.360 nan 0.000 0.474 95 C N 0.668 119.996 119.300 0.045 0.000 2.791 95 C HA 0.281 4.734 4.460 -0.012 0.000 0.270 95 C C 0.334 175.440 174.990 0.193 0.000 1.257 95 C CA -0.166 58.933 59.018 0.135 0.000 1.699 95 C CB -1.182 26.655 27.740 0.162 0.000 1.904 95 C HN 0.520 nan 8.230 nan 0.000 0.603 96 C N 0.352 119.767 119.300 0.191 0.000 3.080 96 C HA 0.840 5.293 4.460 -0.012 0.000 0.307 96 C C 0.038 175.284 174.990 0.428 0.000 1.311 96 C CA -0.824 58.330 59.018 0.227 0.000 1.533 96 C CB 0.827 28.625 27.740 0.097 0.000 1.970 96 C HN 0.532 nan 8.230 nan 0.000 0.467 97 A N 0.450 123.415 122.820 0.242 0.000 2.380 97 A HA 0.886 5.199 4.320 -0.012 0.000 0.315 97 A C -1.021 176.328 177.584 -0.391 0.000 1.101 97 A CA -0.505 51.576 52.037 0.074 0.000 0.771 97 A CB 1.384 20.525 19.000 0.234 0.000 1.287 97 A HN 1.416 nan 8.150 nan 0.000 0.436 98 V N 2.172 121.641 119.914 -0.742 0.000 2.680 98 V HA 0.922 5.035 4.120 -0.012 0.000 0.309 98 V C -1.693 173.985 176.094 -0.694 0.000 1.052 98 V CA -0.850 60.838 62.300 -1.020 0.000 0.908 98 V CB 1.301 32.427 31.823 -1.162 0.000 1.001 98 V HN 0.932 nan 8.190 nan 0.000 0.431 99 F N 3.443 123.273 119.950 -0.200 0.000 2.588 99 F HA 0.719 5.244 4.527 -0.004 0.000 0.310 99 F C -0.178 175.557 175.800 -0.108 0.000 1.082 99 F CA -1.217 56.699 58.000 -0.140 0.000 0.929 99 F CB 1.508 40.451 39.000 -0.094 0.000 1.254 99 F HN 0.298 nan 8.300 nan 0.000 0.455 100 R N 2.319 122.867 120.500 0.080 0.000 2.234 100 R HA 0.548 4.881 4.340 -0.012 0.000 0.324 100 R C -1.134 175.186 176.300 0.033 0.000 1.054 100 R CA -0.560 55.553 56.100 0.022 0.000 0.912 100 R CB 0.899 31.190 30.300 -0.015 0.000 1.030 100 R HN 0.639 nan 8.270 nan 0.000 0.455 101 L N 5.638 126.865 121.223 0.007 0.000 2.265 101 L HA 0.353 4.686 4.340 -0.012 0.000 0.288 101 L C -0.596 176.159 176.870 -0.191 0.000 1.058 101 L CA -0.556 54.277 54.840 -0.010 0.000 0.809 101 L CB 0.601 42.711 42.059 0.086 0.000 1.179 101 L HN 0.400 nan 8.230 nan 0.000 0.429 102 L N 3.227 124.354 121.223 -0.161 0.000 2.342 102 L HA 0.353 4.686 4.340 -0.012 0.000 0.276 102 L C -0.040 176.744 176.870 -0.145 0.000 0.997 102 L CA -0.642 54.051 54.840 -0.246 0.000 0.838 102 L CB 1.057 43.060 42.059 -0.092 0.000 1.224 102 L HN 0.455 nan 8.230 nan 0.000 0.416 103 H N 1.276 120.343 119.070 -0.005 0.000 2.655 103 H HA 0.262 4.810 4.556 -0.014 0.000 0.309 103 H C -0.564 174.767 175.328 0.005 0.000 1.180 103 H CA -0.321 55.728 56.048 0.001 0.000 1.087 103 H CB -0.423 29.330 29.762 -0.014 0.000 1.494 103 H HN 0.643 nan 8.280 nan 0.000 0.515 104 E N 0.398 120.612 120.200 0.024 0.000 2.989 104 E HA 0.237 4.579 4.350 -0.012 0.000 0.224 104 E C -0.156 176.445 176.600 0.002 0.000 1.175 104 E CA -0.081 56.312 56.400 -0.013 0.000 1.300 104 E CB 0.348 30.016 29.700 -0.053 0.000 1.422 104 E HN 0.565 nan 8.360 nan 0.000 0.439 105 H N -0.110 118.965 119.070 0.009 0.000 1.872 105 H HA -0.059 4.492 4.556 -0.007 0.000 0.116 105 H C -0.685 174.653 175.328 0.017 0.000 0.658 105 H CA -0.235 55.817 56.048 0.006 0.000 0.438 105 H CB 0.197 29.956 29.762 -0.004 0.000 0.338 105 H HN -0.030 nan 8.280 nan 0.000 0.228 106 K N 0.352 120.842 120.400 0.150 0.000 4.766 106 K HA -0.091 4.222 4.320 -0.012 0.000 0.384 106 K C 0.481 177.130 176.600 0.082 0.000 1.097 106 K CA 1.086 57.437 56.287 0.106 0.000 1.147 106 K CB -1.919 30.616 32.500 0.059 0.000 1.603 106 K HN 1.111 nan 8.250 nan 0.000 0.421 107 G N 0.799 109.689 108.800 0.149 0.000 2.255 107 G HA2 -0.304 3.649 3.960 -0.012 0.000 0.239 107 G HA3 -0.304 3.649 3.960 -0.012 0.000 0.239 107 G C -0.198 174.756 174.900 0.090 0.000 1.083 107 G CA 0.480 45.639 45.100 0.098 0.000 0.826 107 G HN 0.492 nan 8.290 nan 0.000 0.493 108 K N -0.073 120.399 120.400 0.120 0.000 2.270 108 K HA 0.639 4.952 4.320 -0.012 0.000 0.255 108 K C -0.029 176.573 176.600 0.003 0.000 0.936 108 K CA -0.972 55.329 56.287 0.024 0.000 0.809 108 K CB 0.960 33.459 32.500 -0.002 0.000 1.131 108 K HN 0.109 nan 8.250 nan 0.000 0.427 109 K N 1.951 122.317 120.400 -0.057 0.000 2.240 109 K HA 0.392 4.705 4.320 -0.012 0.000 0.271 109 K C -0.916 175.652 176.600 -0.054 0.000 1.018 109 K CA -0.563 55.684 56.287 -0.066 0.000 0.874 109 K CB 1.882 34.249 32.500 -0.221 0.000 1.098 109 K HN 0.550 nan 8.250 nan 0.000 0.458 110 A N 3.525 126.349 122.820 0.007 0.000 2.316 110 A HA 0.263 4.576 4.320 -0.012 0.000 0.311 110 A C -0.115 177.507 177.584 0.063 0.000 1.339 110 A CA -0.449 51.598 52.037 0.016 0.000 0.960 110 A CB 0.105 19.108 19.000 0.005 0.000 1.152 110 A HN 0.706 nan 8.150 nan 0.000 0.547 111 R N 2.603 123.132 120.500 0.047 0.000 2.491 111 R HA 0.381 4.714 4.340 -0.012 0.000 0.283 111 R C -0.633 175.661 176.300 -0.010 0.000 1.072 111 R CA 0.134 56.271 56.100 0.063 0.000 1.048 111 R CB 0.213 30.543 30.300 0.050 0.000 0.983 111 R HN 0.625 nan 8.270 nan 0.000 0.450 112 L N 3.215 124.396 121.223 -0.069 0.000 2.317 112 L HA 0.310 4.643 4.340 -0.012 0.000 0.281 112 L C -0.240 176.523 176.870 -0.178 0.000 1.024 112 L CA -0.836 53.909 54.840 -0.159 0.000 0.810 112 L CB 1.697 43.572 42.059 -0.307 0.000 1.240 112 L HN 0.756 nan 8.230 nan 0.000 0.427 113 D N 1.347 121.680 120.400 -0.112 0.000 2.304 113 D HA -0.004 4.629 4.640 -0.012 0.000 0.247 113 D C 0.622 176.868 176.300 -0.090 0.000 1.089 113 D CA -0.029 53.935 54.000 -0.061 0.000 0.910 113 D CB 1.030 41.833 40.800 0.004 0.000 1.199 113 D HN 0.354 nan 8.370 nan 0.000 0.426 114 W N 1.910 123.222 121.300 0.020 0.000 2.468 114 W HA 0.008 4.662 4.660 -0.010 0.000 0.262 114 W C 1.842 178.382 176.519 0.035 0.000 1.241 114 W CA 0.132 57.499 57.345 0.037 0.000 1.232 114 W CB -0.018 29.482 29.460 0.067 0.000 1.124 114 W HN 0.467 nan 8.180 nan 0.000 0.597 115 N N -0.777 118.044 118.700 0.202 0.000 2.268 115 N HA 0.016 4.749 4.740 -0.012 0.000 0.204 115 N C -0.102 175.454 175.510 0.077 0.000 1.124 115 N CA -0.069 53.056 53.050 0.125 0.000 0.838 115 N CB 0.251 38.778 38.487 0.068 0.000 0.994 115 N HN -0.164 nan 8.380 nan 0.000 0.489 116 T N 0.848 115.434 114.554 0.053 0.000 2.940 116 T HA -0.064 4.279 4.350 -0.012 0.000 0.309 116 T C 0.217 174.935 174.700 0.030 0.000 1.056 116 T CA 0.066 62.177 62.100 0.017 0.000 1.137 116 T CB 0.870 69.722 68.868 -0.026 0.000 0.976 116 T HN 0.104 nan 8.240 nan 0.000 0.547 117 D N 0.479 120.891 120.400 0.020 0.000 2.515 117 D HA -0.014 4.619 4.640 -0.012 0.000 0.230 117 D C 0.958 177.270 176.300 0.020 0.000 1.181 117 D CA 0.330 54.343 54.000 0.022 0.000 0.875 117 D CB 0.678 41.485 40.800 0.012 0.000 1.213 117 D HN 0.590 nan 8.370 nan 0.000 0.478 118 A N 3.061 125.897 122.820 0.026 0.000 1.862 118 A HA 0.149 4.462 4.320 -0.012 0.000 0.211 118 A C 2.085 179.676 177.584 0.011 0.000 1.220 118 A CA 1.527 53.577 52.037 0.022 0.000 0.616 118 A CB -0.981 18.038 19.000 0.031 0.000 0.878 118 A HN 0.651 nan 8.150 nan 0.000 0.453 119 A N 0.679 123.506 122.820 0.012 0.000 1.896 119 A HA -0.252 4.061 4.320 -0.012 0.000 0.220 119 A C 2.353 179.939 177.584 0.002 0.000 1.206 119 A CA 2.856 54.898 52.037 0.007 0.000 0.647 119 A CB -1.446 17.559 19.000 0.008 0.000 0.828 119 A HN 1.331 nan 8.150 nan 0.000 0.455 120 S N -0.772 114.928 115.700 -0.000 0.000 2.776 120 S HA 0.131 4.594 4.470 -0.012 0.000 0.242 120 S C 0.940 175.533 174.600 -0.011 0.000 0.977 120 S CA 1.271 59.468 58.200 -0.006 0.000 0.985 120 S CB -0.748 62.448 63.200 -0.007 0.000 0.782 120 S HN 0.507 nan 8.310 nan 0.000 0.542 121 L N -1.187 120.031 121.223 -0.009 0.000 3.017 121 L HA 0.456 4.789 4.340 -0.012 0.000 0.265 121 L C 1.272 178.138 176.870 -0.006 0.000 1.128 121 L CA -0.260 54.572 54.840 -0.012 0.000 0.984 121 L CB -0.336 41.714 42.059 -0.015 0.000 1.464 121 L HN 0.158 nan 8.230 nan 0.000 0.556 122 I N 2.473 123.042 120.570 -0.002 0.000 3.327 122 I HA -0.238 3.925 4.170 -0.012 0.000 0.338 122 I C 1.074 177.193 176.117 0.003 0.000 1.140 122 I CA 1.323 62.625 61.300 0.002 0.000 1.273 122 I CB -0.689 37.313 38.000 0.004 0.000 1.022 122 I HN 0.509 nan 8.210 nan 0.000 0.641 123 G N -0.740 108.061 108.800 0.001 0.000 4.163 123 G HA2 0.091 4.044 3.960 -0.012 0.000 0.210 123 G HA3 0.091 4.044 3.960 -0.012 0.000 0.210 123 G C 0.159 175.059 174.900 -0.001 0.000 1.036 123 G CA -0.405 44.696 45.100 0.002 0.000 0.844 123 G HN 0.197 nan 8.290 nan 0.000 0.428 124 E N 0.290 120.488 120.200 -0.003 0.000 2.573 124 E HA 0.564 4.907 4.350 -0.012 0.000 0.218 124 E C -0.855 175.748 176.600 0.006 0.000 0.777 124 E CA -0.739 55.654 56.400 -0.011 0.000 0.970 124 E CB 0.949 30.631 29.700 -0.028 0.000 1.666 124 E HN 0.141 nan 8.360 nan 0.000 0.384 125 E N 0.835 121.033 120.200 -0.004 0.000 2.260 125 E HA 0.413 4.756 4.350 -0.012 0.000 0.266 125 E C -1.273 175.330 176.600 0.004 0.000 0.887 125 E CA -0.212 56.198 56.400 0.017 0.000 0.777 125 E CB 0.979 30.689 29.700 0.017 0.000 1.205 125 E HN 0.315 nan 8.360 nan 0.000 0.414 126 L N 2.386 123.621 121.223 0.019 0.000 2.303 126 L HA 0.617 4.950 4.340 -0.012 0.000 0.266 126 L C -0.214 176.667 176.870 0.019 0.000 1.011 126 L CA -0.921 53.911 54.840 -0.013 0.000 0.818 126 L CB 1.949 43.964 42.059 -0.073 0.000 1.326 126 L HN 0.520 nan 8.230 nan 0.000 0.435 127 Q N 0.768 120.529 119.800 -0.064 0.000 2.377 127 Q HA 0.611 4.944 4.340 -0.012 0.000 0.279 127 Q C -2.261 173.461 176.000 -0.463 0.000 1.049 127 Q CA -0.570 55.215 55.803 -0.029 0.000 0.825 127 Q CB 3.212 32.049 28.738 0.164 0.000 1.401 127 Q HN 0.470 nan 8.270 nan 0.000 0.404 128 V N 2.668 122.401 119.914 -0.301 0.000 2.628 128 V HA 0.589 4.702 4.120 -0.012 0.000 0.306 128 V C -0.908 175.052 176.094 -0.224 0.000 1.045 128 V CA -0.526 61.522 62.300 -0.420 0.000 0.905 128 V CB 1.979 33.710 31.823 -0.153 0.000 0.997 128 V HN 0.798 nan 8.190 nan 0.000 0.436 129 D N 2.567 122.879 120.400 -0.148 0.000 2.890 129 D HA 0.339 4.972 4.640 -0.012 0.000 0.233 129 D C -0.734 175.645 176.300 0.133 0.000 1.306 129 D CA -0.380 53.696 54.000 0.127 0.000 0.929 129 D CB 1.892 43.034 40.800 0.571 0.000 1.512 129 D HN 0.310 nan 8.370 nan 0.000 0.568 130 F N 2.296 122.342 119.950 0.159 0.000 2.480 130 F HA -0.197 4.322 4.527 -0.014 0.000 0.409 130 F C 1.299 177.186 175.800 0.146 0.000 0.979 130 F CA -0.068 58.013 58.000 0.134 0.000 1.184 130 F CB 0.082 39.140 39.000 0.097 0.000 0.925 130 F HN 0.225 nan 8.300 nan 0.000 0.543 131 L N 0.000 121.403 121.223 0.301 0.000 2.949 131 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 131 L CA 0.000 54.976 54.840 0.227 0.000 0.813 131 L CB 0.000 42.182 42.059 0.205 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502