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 1jma_1_B DATA FIRST_RESID 4 DATA SEQUENCE cKEDEYPVGS EccPKcSPGY RVKEAcGELT GTVcEPcPPG TYIAHLNGLS DATA SEQUENCE KcLQcQMcDP AMGLRASRNc SRTENAVcGc SPGHFcIVQX XDHcAAcRAY DATA SEQUENCE AT 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 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.093 174.090 0.005 0.000 1.270 4 c CA 0.000 56.325 56.329 -0.007 0.000 1.963 4 c CB 0.000 42.505 42.510 -0.008 0.000 2.134 5 K N 0.912 121.317 120.400 0.008 0.000 2.219 5 K HA 0.295 4.615 4.320 0.000 0.000 0.258 5 K C 1.039 177.654 176.600 0.025 0.000 1.008 5 K CA -0.087 56.209 56.287 0.015 0.000 0.928 5 K CB 0.444 32.952 32.500 0.014 0.000 0.983 5 K HN 0.694 nan 8.250 nan 0.000 0.484 6 E N 1.682 121.896 120.200 0.024 0.000 2.197 6 E HA -0.263 4.087 4.350 0.000 0.000 0.205 6 E C 0.408 177.032 176.600 0.041 0.000 1.029 6 E CA 2.142 58.560 56.400 0.029 0.000 0.828 6 E CB -0.086 29.630 29.700 0.026 0.000 0.737 6 E HN 0.691 nan 8.360 nan 0.000 0.464 7 D N -0.782 119.644 120.400 0.044 0.000 2.395 7 D HA 0.040 4.680 4.640 0.000 0.000 0.226 7 D C -0.370 175.980 176.300 0.082 0.000 1.146 7 D CA -0.040 53.993 54.000 0.056 0.000 0.830 7 D CB -0.050 40.778 40.800 0.045 0.000 0.958 7 D HN 0.200 nan 8.370 nan 0.000 0.501 8 E N 0.166 120.419 120.200 0.089 0.000 2.312 8 E HA 0.382 4.732 4.350 0.000 0.000 0.267 8 E C -1.187 175.517 176.600 0.173 0.000 0.894 8 E CA -1.190 55.284 56.400 0.123 0.000 0.773 8 E CB 2.002 31.727 29.700 0.043 0.000 1.241 8 E HN 0.274 nan 8.360 nan 0.000 0.432 9 Y N -0.855 119.443 120.300 -0.002 0.000 2.341 9 Y HA 0.594 5.144 4.550 0.000 0.000 0.338 9 Y C -2.822 173.076 175.900 -0.004 0.000 0.965 9 Y CA -3.212 54.886 58.100 -0.003 0.000 1.108 9 Y CB 0.981 39.439 38.460 -0.002 0.000 1.180 9 Y HN 0.238 nan 8.280 nan 0.000 0.458 10 P HA 0.065 nan 4.420 nan 0.000 0.265 10 P C -1.062 176.133 177.300 -0.176 0.000 1.193 10 P CA -0.157 62.864 63.100 -0.132 0.000 0.765 10 P CB 1.320 32.997 31.700 -0.037 0.000 0.823 11 V N 3.441 123.232 119.914 -0.206 0.000 2.614 11 V HA 0.626 4.747 4.120 0.000 0.000 0.281 11 V C 0.185 176.219 176.094 -0.100 0.000 1.031 11 V CA 0.793 63.003 62.300 -0.150 0.000 0.899 11 V CB 0.478 32.162 31.823 -0.232 0.000 1.037 11 V HN 0.914 nan 8.190 nan 0.000 0.456 12 G N 5.726 114.492 108.800 -0.056 0.000 2.509 12 G HA2 -0.248 3.712 3.960 0.000 0.000 0.259 12 G HA3 -0.248 3.712 3.960 0.000 0.000 0.259 12 G C 0.781 175.653 174.900 -0.046 0.000 1.169 12 G CA 0.398 45.473 45.100 -0.042 0.000 0.953 12 G HN 1.527 nan 8.290 nan 0.000 0.563 13 S N 1.088 116.763 115.700 -0.043 0.000 2.535 13 S HA 0.328 4.798 4.470 0.000 0.000 0.214 13 S C 0.605 175.174 174.600 -0.051 0.000 0.980 13 S CA 1.138 59.314 58.200 -0.040 0.000 0.907 13 S CB 0.380 63.562 63.200 -0.029 0.000 0.790 13 S HN 0.563 nan 8.310 nan 0.000 0.510 14 E N 0.458 120.617 120.200 -0.068 0.000 2.248 14 E HA 0.432 4.782 4.350 0.000 0.000 0.272 14 E C -0.641 175.882 176.600 -0.129 0.000 1.008 14 E CA -0.404 55.946 56.400 -0.083 0.000 0.856 14 E CB 0.861 30.515 29.700 -0.078 0.000 1.120 14 E HN 0.139 nan 8.360 nan 0.000 0.397 15 c N 1.087 119.613 118.600 -0.124 0.000 2.335 15 c HA 0.711 5.281 4.570 0.000 0.000 0.363 15 c C -0.165 173.802 174.090 -0.205 0.000 1.198 15 c CA -0.531 55.700 56.329 -0.164 0.000 2.279 15 c CB 0.460 42.916 42.510 -0.089 0.000 2.334 15 c HN 0.685 nan 8.230 nan 0.000 0.559 16 c N 1.352 119.785 118.600 -0.278 0.000 3.082 16 c HA 0.465 5.035 4.570 0.000 0.000 0.324 16 c C -2.846 171.285 174.090 0.067 0.000 1.210 16 c CA -0.695 55.517 56.329 -0.195 0.000 1.366 16 c CB 1.918 44.205 42.510 -0.372 0.000 1.756 16 c HN 0.652 nan 8.230 nan 0.000 0.485 17 P HA 0.168 nan 4.420 nan 0.000 0.264 17 P C -0.883 176.569 177.300 0.253 0.000 1.193 17 P CA 0.209 63.400 63.100 0.153 0.000 0.763 17 P CB 0.389 32.134 31.700 0.076 0.000 0.810 18 K N 3.180 123.682 120.400 0.170 0.000 2.090 18 K HA 0.400 4.721 4.320 0.000 0.000 0.250 18 K C -0.318 176.261 176.600 -0.036 0.000 1.004 18 K CA -0.390 55.910 56.287 0.022 0.000 0.919 18 K CB -0.461 32.046 32.500 0.011 0.000 1.045 18 K HN 0.286 nan 8.250 nan 0.000 0.471 19 c N 0.580 119.122 118.600 -0.097 0.000 2.633 19 c HA 0.411 4.981 4.570 0.000 0.000 0.345 19 c C 0.420 174.493 174.090 -0.028 0.000 1.384 19 c CA -0.576 55.703 56.329 -0.085 0.000 2.418 19 c CB 0.324 42.802 42.510 -0.053 0.000 2.425 19 c HN 0.818 nan 8.230 nan 0.000 0.705 20 S N 1.373 117.056 115.700 -0.029 0.000 2.687 20 S HA 0.396 4.866 4.470 0.000 0.000 0.283 20 S C -2.568 172.145 174.600 0.188 0.000 1.170 20 S CA -0.579 57.655 58.200 0.058 0.000 1.008 20 S CB 0.629 63.844 63.200 0.025 0.000 1.026 20 S HN 0.547 nan 8.310 nan 0.000 0.541 21 P HA 0.070 nan 4.420 nan 0.000 0.264 21 P C 0.917 178.310 177.300 0.156 0.000 1.173 21 P CA 1.511 64.680 63.100 0.116 0.000 0.761 21 P CB 0.030 31.764 31.700 0.057 0.000 0.794 22 G N 0.374 109.219 108.800 0.074 0.000 2.199 22 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 22 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 22 G C -0.327 174.445 174.900 -0.212 0.000 0.982 22 G CA -0.252 44.806 45.100 -0.069 0.000 0.632 22 G HN 0.467 nan 8.290 nan 0.000 0.529 23 Y N 0.047 120.339 120.300 -0.014 0.000 2.598 23 Y HA 0.784 5.335 4.550 0.000 0.000 0.340 23 Y C 0.657 176.525 175.900 -0.053 0.000 1.038 23 Y CA -0.869 57.214 58.100 -0.028 0.000 1.100 23 Y CB 1.476 39.919 38.460 -0.027 0.000 1.281 23 Y HN 0.436 nan 8.280 nan 0.000 0.488 24 R N -0.726 119.852 120.500 0.129 0.000 2.795 24 R HA 0.807 5.147 4.340 0.000 0.000 0.275 24 R C -1.946 174.351 176.300 -0.006 0.000 0.981 24 R CA -1.082 55.027 56.100 0.014 0.000 0.917 24 R CB 1.111 31.404 30.300 -0.013 0.000 1.202 24 R HN 0.342 nan 8.270 nan 0.000 0.469 25 V N 2.112 121.972 119.914 -0.091 0.000 2.655 25 V HA 0.035 4.155 4.120 0.000 0.000 0.300 25 V C 1.007 177.083 176.094 -0.028 0.000 1.044 25 V CA 0.331 62.569 62.300 -0.102 0.000 1.095 25 V CB 1.144 32.830 31.823 -0.228 0.000 0.952 25 V HN 0.938 nan 8.190 nan 0.000 0.485 26 K N 2.866 123.268 120.400 0.003 0.000 2.436 26 K HA 0.284 4.604 4.320 0.000 0.000 0.198 26 K C 0.452 177.069 176.600 0.029 0.000 1.174 26 K CA 0.108 56.406 56.287 0.019 0.000 0.951 26 K CB 0.750 33.267 32.500 0.028 0.000 1.040 26 K HN 0.807 nan 8.250 nan 0.000 0.536 27 E N -0.031 120.193 120.200 0.040 0.000 2.363 27 E HA 0.428 4.778 4.350 0.000 0.000 0.281 27 E C -1.769 174.882 176.600 0.086 0.000 0.953 27 E CA -0.791 55.641 56.400 0.052 0.000 0.778 27 E CB 1.868 31.590 29.700 0.037 0.000 1.220 27 E HN 0.238 nan 8.360 nan 0.000 0.431 28 A N 2.151 125.032 122.820 0.101 0.000 2.332 28 A HA 0.408 4.729 4.320 0.000 0.000 0.258 28 A C 1.149 178.779 177.584 0.077 0.000 1.087 28 A CA -0.153 51.965 52.037 0.135 0.000 0.802 28 A CB -0.283 18.771 19.000 0.091 0.000 1.042 28 A HN 0.961 nan 8.150 nan 0.000 0.489 29 c N 0.547 119.192 118.600 0.075 0.000 3.226 29 c HA 0.549 5.119 4.570 0.000 0.000 0.194 29 c C 1.144 175.239 174.090 0.009 0.000 2.665 29 c CA -0.085 56.264 56.329 0.035 0.000 1.609 29 c CB -1.682 40.835 42.510 0.012 0.000 1.761 29 c HN 2.010 nan 8.230 nan 0.000 0.475 30 G N -2.236 106.560 108.800 -0.007 0.000 2.355 30 G HA2 0.417 4.377 3.960 0.000 0.000 0.296 30 G HA3 0.417 4.377 3.960 0.000 0.000 0.296 30 G C -0.309 174.581 174.900 -0.015 0.000 1.507 30 G CA 0.455 45.549 45.100 -0.010 0.000 0.823 30 G HN 0.770 nan 8.290 nan 0.000 0.569 31 E N -0.379 119.811 120.200 -0.016 0.000 2.086 31 E HA -0.132 4.218 4.350 0.000 0.000 0.200 31 E C 1.936 178.529 176.600 -0.012 0.000 1.012 31 E CA 2.113 58.504 56.400 -0.016 0.000 0.812 31 E CB -0.126 29.566 29.700 -0.014 0.000 0.743 31 E HN 0.425 nan 8.360 nan 0.000 0.453 32 L N -0.993 120.225 121.223 -0.009 0.000 2.858 32 L HA 0.261 4.601 4.340 0.000 0.000 0.251 32 L C 0.879 177.747 176.870 -0.004 0.000 1.149 32 L CA -0.133 54.703 54.840 -0.006 0.000 0.955 32 L CB 0.804 42.859 42.059 -0.005 0.000 1.289 32 L HN -0.019 nan 8.230 nan 0.000 0.542 33 T N -0.678 113.875 114.554 -0.003 0.000 2.910 33 T HA 0.686 5.036 4.350 0.000 0.000 0.279 33 T C 0.204 174.906 174.700 0.003 0.000 0.989 33 T CA -0.073 62.027 62.100 0.000 0.000 0.968 33 T CB 1.819 70.689 68.868 0.002 0.000 1.135 33 T HN 0.163 nan 8.240 nan 0.000 0.562 34 G N 0.246 109.049 108.800 0.006 0.000 2.667 34 G HA2 0.545 4.506 3.960 0.000 0.000 0.310 34 G HA3 0.545 4.506 3.960 0.000 0.000 0.310 34 G C -0.665 174.250 174.900 0.026 0.000 1.259 34 G CA -0.597 44.510 45.100 0.012 0.000 1.019 34 G HN 0.770 nan 8.290 nan 0.000 0.496 35 T N 0.408 114.989 114.554 0.044 0.000 2.851 35 T HA 0.289 4.639 4.350 0.000 0.000 0.298 35 T C 0.288 174.999 174.700 0.019 0.000 0.977 35 T CA -0.103 62.038 62.100 0.068 0.000 1.126 35 T CB 1.395 70.336 68.868 0.122 0.000 0.916 35 T HN 0.240 nan 8.240 nan 0.000 0.529 36 V N 4.087 124.016 119.914 0.024 0.000 2.372 36 V HA 0.135 4.255 4.120 0.000 0.000 0.261 36 V C 0.544 176.637 176.094 -0.001 0.000 1.055 36 V CA -0.667 61.636 62.300 0.006 0.000 0.930 36 V CB -0.416 31.419 31.823 0.019 0.000 1.031 36 V HN 1.051 nan 8.190 nan 0.000 0.479 37 c N 4.532 123.112 118.600 -0.034 0.000 2.398 37 c HA 0.645 5.215 4.570 0.000 0.000 0.364 37 c C 0.389 174.552 174.090 0.122 0.000 1.219 37 c CA -0.553 55.769 56.329 -0.012 0.000 2.312 37 c CB 0.889 43.290 42.510 -0.181 0.000 2.428 37 c HN 0.931 nan 8.230 nan 0.000 0.564 38 E N 1.474 121.812 120.200 0.230 0.000 2.293 38 E HA 0.461 4.811 4.350 0.000 0.000 0.270 38 E C -2.756 173.981 176.600 0.228 0.000 0.879 38 E CA -1.664 54.874 56.400 0.229 0.000 0.756 38 E CB 1.937 31.693 29.700 0.093 0.000 1.208 38 E HN 0.349 nan 8.360 nan 0.000 0.428 39 P HA 0.011 nan 4.420 nan 0.000 0.269 39 P C -0.581 176.632 177.300 -0.144 0.000 1.215 39 P CA -0.346 62.568 63.100 -0.309 0.000 0.780 39 P CB 0.464 32.001 31.700 -0.271 0.000 0.898 40 c N 4.268 122.770 118.600 -0.163 0.000 2.657 40 c HA 0.156 4.726 4.570 0.000 0.000 0.420 40 c C -1.694 172.361 174.090 -0.058 0.000 1.323 40 c CA -0.484 55.797 56.329 -0.080 0.000 1.894 40 c CB -0.956 41.516 42.510 -0.063 0.000 2.681 40 c HN 0.537 nan 8.230 nan 0.000 0.613 41 P HA 0.230 nan 4.420 nan 0.000 0.272 41 P C -2.522 174.770 177.300 -0.013 0.000 1.230 41 P CA -0.889 62.197 63.100 -0.023 0.000 0.788 41 P CB -0.182 31.509 31.700 -0.017 0.000 0.949 42 P HA 0.034 nan 4.420 nan 0.000 0.264 42 P C 1.007 178.312 177.300 0.009 0.000 1.183 42 P CA 1.469 64.568 63.100 -0.002 0.000 0.763 42 P CB -0.005 31.692 31.700 -0.004 0.000 0.807 43 G N 1.259 110.072 108.800 0.022 0.000 2.268 43 G HA2 -0.224 3.736 3.960 0.000 0.000 0.240 43 G HA3 -0.224 3.736 3.960 0.000 0.000 0.240 43 G C 0.441 175.383 174.900 0.071 0.000 1.010 43 G CA 0.437 45.559 45.100 0.036 0.000 0.618 43 G HN 0.846 nan 8.290 nan 0.000 0.516 44 T N -1.618 112.972 114.554 0.061 0.000 2.922 44 T HA 0.837 5.187 4.350 0.000 0.000 0.281 44 T C -0.322 174.469 174.700 0.152 0.000 1.005 44 T CA 0.181 62.325 62.100 0.072 0.000 0.982 44 T CB 2.520 71.376 68.868 -0.019 0.000 1.158 44 T HN 1.908 nan 8.240 nan 0.000 0.566 45 Y N -1.702 118.588 120.300 -0.017 0.000 2.779 45 Y HA 0.768 5.318 4.550 0.000 0.000 0.340 45 Y C -2.433 173.467 175.900 0.001 0.000 1.252 45 Y CA -1.783 56.306 58.100 -0.018 0.000 1.072 45 Y CB 0.866 39.319 38.460 -0.012 0.000 1.343 45 Y HN 0.732 nan 8.280 nan 0.000 0.450 46 I N 1.402 121.955 120.570 -0.028 0.000 2.715 46 I HA 0.445 4.615 4.170 0.000 0.000 0.288 46 I C -0.537 175.674 176.117 0.157 0.000 1.371 46 I CA -0.261 60.996 61.300 -0.071 0.000 1.056 46 I CB 1.960 39.924 38.000 -0.060 0.000 1.339 46 I HN 1.033 nan 8.210 nan 0.000 0.425 47 A N 5.280 128.233 122.820 0.220 0.000 2.465 47 A HA 0.421 4.741 4.320 0.000 0.000 0.255 47 A C -0.074 177.368 177.584 -0.238 0.000 1.274 47 A CA 0.385 52.454 52.037 0.054 0.000 0.920 47 A CB -0.177 18.855 19.000 0.053 0.000 1.033 47 A HN 0.762 nan 8.150 nan 0.000 0.516 48 H N -2.383 116.716 119.070 0.049 0.000 2.941 48 H HA 0.563 5.119 4.556 0.000 0.000 0.344 48 H C -0.990 174.351 175.328 0.022 0.000 1.235 48 H CA -1.101 54.967 56.048 0.033 0.000 1.149 48 H CB 0.452 30.227 29.762 0.021 0.000 1.885 48 H HN 0.042 nan 8.280 nan 0.000 0.558 49 L N 2.052 123.364 121.223 0.149 0.000 2.584 49 L HA 0.055 4.395 4.340 0.000 0.000 0.272 49 L C 0.457 177.357 176.870 0.051 0.000 1.195 49 L CA 0.398 55.284 54.840 0.076 0.000 0.920 49 L CB -1.077 41.019 42.059 0.063 0.000 1.173 49 L HN 0.540 nan 8.230 nan 0.000 0.489 50 N N 1.482 120.188 118.700 0.010 0.000 2.456 50 N HA 0.620 5.360 4.740 0.000 0.000 0.296 50 N C 0.558 175.983 175.510 -0.142 0.000 1.102 50 N CA 0.007 53.032 53.050 -0.042 0.000 0.924 50 N CB 1.827 40.295 38.487 -0.033 0.000 1.186 50 N HN 0.548 nan 8.380 nan 0.000 0.492 51 G N 1.486 110.175 108.800 -0.184 0.000 3.528 51 G HA2 0.241 4.201 3.960 0.000 0.000 0.266 51 G HA3 0.241 4.201 3.960 0.000 0.000 0.266 51 G C -0.154 174.520 174.900 -0.375 0.000 1.004 51 G CA -0.171 44.682 45.100 -0.412 0.000 0.853 51 G HN 0.429 nan 8.290 nan 0.000 0.501 52 L N 0.456 121.561 121.223 -0.198 0.000 2.365 52 L HA 0.447 4.787 4.340 0.000 0.000 0.267 52 L C 1.648 178.451 176.870 -0.112 0.000 1.033 52 L CA -0.707 54.062 54.840 -0.118 0.000 0.802 52 L CB 1.726 43.743 42.059 -0.070 0.000 1.267 52 L HN 0.051 nan 8.230 nan 0.000 0.457 53 S N -0.844 114.818 115.700 -0.064 0.000 2.701 53 S HA 0.107 4.577 4.470 0.000 0.000 0.220 53 S C 0.079 174.655 174.600 -0.039 0.000 0.954 53 S CA -0.288 57.885 58.200 -0.045 0.000 0.936 53 S CB -0.598 62.591 63.200 -0.018 0.000 0.777 53 S HN 0.701 nan 8.310 nan 0.000 0.518 54 K N -1.255 119.114 120.400 -0.051 0.000 2.555 54 K HA 0.665 4.986 4.320 0.000 0.000 0.279 54 K C -1.164 175.391 176.600 -0.075 0.000 0.986 54 K CA -1.011 55.244 56.287 -0.052 0.000 0.880 54 K CB 0.749 33.223 32.500 -0.043 0.000 1.474 54 K HN 0.093 nan 8.250 nan 0.000 0.433 55 c N 0.136 118.682 118.600 -0.089 0.000 2.604 55 c HA 0.573 5.144 4.570 0.000 0.000 0.416 55 c C -0.267 173.709 174.090 -0.189 0.000 1.566 55 c CA -0.876 55.364 56.329 -0.148 0.000 1.812 55 c CB 0.151 42.572 42.510 -0.149 0.000 2.028 55 c HN 0.629 nan 8.230 nan 0.000 0.489 56 L N 2.118 123.130 121.223 -0.351 0.000 2.379 56 L HA 0.340 4.680 4.340 0.000 0.000 0.269 56 L C 0.297 177.051 176.870 -0.193 0.000 1.084 56 L CA 0.292 54.926 54.840 -0.344 0.000 0.802 56 L CB 0.545 42.234 42.059 -0.616 0.000 1.175 56 L HN 0.645 nan 8.230 nan 0.000 0.448 57 Q N 1.070 120.849 119.800 -0.035 0.000 2.286 57 Q HA 0.191 4.531 4.340 0.000 0.000 0.257 57 Q C -0.566 175.545 176.000 0.185 0.000 0.941 57 Q CA -0.351 55.487 55.803 0.059 0.000 0.912 57 Q CB 0.395 29.153 28.738 0.033 0.000 1.192 57 Q HN 0.502 nan 8.270 nan 0.000 0.410 58 c N 3.076 121.797 118.600 0.201 0.000 2.653 58 c HA 0.072 4.643 4.570 0.000 0.000 0.421 58 c C 0.923 175.067 174.090 0.090 0.000 1.334 58 c CA -0.140 56.298 56.329 0.181 0.000 1.885 58 c CB -0.255 42.317 42.510 0.104 0.000 2.645 58 c HN 0.887 nan 8.230 nan 0.000 0.601 59 Q N 2.682 122.516 119.800 0.057 0.000 2.417 59 Q HA 0.453 4.793 4.340 0.000 0.000 0.241 59 Q C -0.586 175.418 176.000 0.008 0.000 1.008 59 Q CA 0.221 56.041 55.803 0.028 0.000 0.901 59 Q CB 0.527 29.271 28.738 0.011 0.000 1.259 59 Q HN 0.718 nan 8.270 nan 0.000 0.489 60 M N 0.893 120.495 119.600 0.004 0.000 2.644 60 M HA 0.406 4.886 4.480 0.000 0.000 0.304 60 M C -1.341 174.952 176.300 -0.012 0.000 1.215 60 M CA -0.877 54.419 55.300 -0.005 0.000 0.871 60 M CB 2.242 34.840 32.600 -0.003 0.000 1.740 60 M HN 0.615 nan 8.290 nan 0.000 0.464 61 c N 1.250 119.838 118.600 -0.019 0.000 2.258 61 c HA 0.226 4.796 4.570 0.000 0.000 0.321 61 c C 0.036 174.105 174.090 -0.035 0.000 1.168 61 c CA -1.147 55.166 56.329 -0.027 0.000 1.531 61 c CB -0.532 41.959 42.510 -0.032 0.000 2.095 61 c HN 0.683 nan 8.230 nan 0.000 0.449 62 D N 4.058 124.438 120.400 -0.034 0.000 2.661 62 D HA -0.045 4.595 4.640 0.000 0.000 0.244 62 D C -1.226 175.042 176.300 -0.053 0.000 1.196 62 D CA -0.462 53.516 54.000 -0.037 0.000 0.881 62 D CB 0.928 41.707 40.800 -0.034 0.000 1.141 62 D HN 0.312 nan 8.370 nan 0.000 0.530 63 P HA -0.175 nan 4.420 nan 0.000 0.215 63 P C 1.012 178.267 177.300 -0.075 0.000 1.153 63 P CA 1.790 64.852 63.100 -0.063 0.000 0.853 63 P CB 0.155 31.829 31.700 -0.043 0.000 0.788 64 A N 0.126 122.915 122.820 -0.053 0.000 1.848 64 A HA -0.244 4.076 4.320 0.000 0.000 0.217 64 A C 1.993 179.540 177.584 -0.061 0.000 1.220 64 A CA 2.327 54.337 52.037 -0.044 0.000 0.645 64 A CB -1.819 17.163 19.000 -0.028 0.000 0.842 64 A HN 0.104 nan 8.150 nan 0.000 0.451 65 M N -0.285 119.280 119.600 -0.058 0.000 2.822 65 M HA -0.003 4.477 4.480 0.000 0.000 0.238 65 M C 1.255 177.488 176.300 -0.111 0.000 1.026 65 M CA 0.888 56.149 55.300 -0.064 0.000 1.074 65 M CB -0.979 31.589 32.600 -0.053 0.000 1.445 65 M HN 0.840 nan 8.290 nan 0.000 0.561 66 G N 1.234 109.922 108.800 -0.187 0.000 2.179 66 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 66 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 66 G C -0.098 174.637 174.900 -0.275 0.000 1.010 66 G CA -0.142 44.721 45.100 -0.395 0.000 0.736 66 G HN 0.490 nan 8.290 nan 0.000 0.513 67 L N -0.247 120.879 121.223 -0.162 0.000 2.289 67 L HA 0.706 5.047 4.340 0.000 0.000 0.285 67 L C 0.693 177.507 176.870 -0.093 0.000 1.049 67 L CA -0.852 53.923 54.840 -0.109 0.000 0.804 67 L CB 1.686 43.702 42.059 -0.072 0.000 1.195 67 L HN 0.265 nan 8.230 nan 0.000 0.428 68 R N 3.180 123.634 120.500 -0.077 0.000 2.514 68 R HA 0.611 4.951 4.340 0.000 0.000 0.296 68 R C -0.709 175.565 176.300 -0.044 0.000 1.012 68 R CA -0.609 55.456 56.100 -0.058 0.000 0.897 68 R CB 1.747 32.013 30.300 -0.058 0.000 1.184 68 R HN 0.740 nan 8.270 nan 0.000 0.440 69 A N 2.623 125.420 122.820 -0.038 0.000 2.584 69 A HA 0.002 4.322 4.320 0.000 0.000 0.239 69 A C 1.127 178.687 177.584 -0.040 0.000 1.043 69 A CA 0.756 52.772 52.037 -0.035 0.000 0.756 69 A CB 0.203 19.183 19.000 -0.032 0.000 0.963 69 A HN 0.988 nan 8.150 nan 0.000 0.511 70 S N 2.668 118.337 115.700 -0.051 0.000 2.441 70 S HA 0.123 4.593 4.470 0.000 0.000 0.224 70 S C 0.745 175.306 174.600 -0.065 0.000 1.043 70 S CA 0.245 58.407 58.200 -0.064 0.000 0.948 70 S CB 0.137 63.278 63.200 -0.098 0.000 0.810 70 S HN 0.722 nan 8.310 nan 0.000 0.504 71 R N 1.714 122.175 120.500 -0.066 0.000 2.473 71 R HA 0.441 4.781 4.340 0.000 0.000 0.303 71 R C -1.115 175.155 176.300 -0.050 0.000 1.002 71 R CA -0.598 55.467 56.100 -0.058 0.000 0.884 71 R CB 0.920 31.181 30.300 -0.065 0.000 1.173 71 R HN 0.222 nan 8.270 nan 0.000 0.464 72 N N 0.770 119.443 118.700 -0.044 0.000 2.260 72 N HA -0.006 4.734 4.740 0.000 0.000 0.230 72 N C -0.029 175.446 175.510 -0.059 0.000 1.323 72 N CA 0.198 53.222 53.050 -0.044 0.000 0.897 72 N CB 0.665 39.132 38.487 -0.033 0.000 1.146 72 N HN 0.453 nan 8.380 nan 0.000 0.460 73 c N 0.370 118.935 118.600 -0.059 0.000 2.539 73 c HA 0.442 5.012 4.570 0.000 0.000 0.392 73 c C 1.076 175.134 174.090 -0.053 0.000 1.269 73 c CA -0.216 56.064 56.329 -0.082 0.000 2.250 73 c CB -0.317 42.160 42.510 -0.056 0.000 2.584 73 c HN 0.758 nan 8.230 nan 0.000 0.589 74 S N 3.598 119.264 115.700 -0.057 0.000 2.811 74 S HA 0.524 4.994 4.470 0.000 0.000 0.311 74 S C 0.450 175.067 174.600 0.028 0.000 1.152 74 S CA -0.758 57.429 58.200 -0.022 0.000 0.864 74 S CB 0.992 64.174 63.200 -0.031 0.000 1.226 74 S HN 0.741 nan 8.310 nan 0.000 0.541 75 R N -0.041 120.470 120.500 0.018 0.000 2.276 75 R HA 0.106 4.446 4.340 0.000 0.000 0.203 75 R C 1.277 177.638 176.300 0.101 0.000 1.017 75 R CA 1.351 57.473 56.100 0.037 0.000 1.010 75 R CB -0.303 29.952 30.300 -0.074 0.000 0.900 75 R HN 0.895 nan 8.270 nan 0.000 0.469 76 T N -3.599 111.007 114.554 0.087 0.000 2.955 76 T HA 0.201 4.551 4.350 0.000 0.000 0.251 76 T C 0.442 175.212 174.700 0.118 0.000 1.002 76 T CA -0.261 61.910 62.100 0.118 0.000 0.970 76 T CB 0.603 69.497 68.868 0.044 0.000 1.091 76 T HN -0.026 nan 8.240 nan 0.000 0.495 77 E N 1.584 121.772 120.200 -0.020 0.000 2.248 77 E HA 0.522 4.872 4.350 0.000 0.000 0.267 77 E C -1.268 175.043 176.600 -0.482 0.000 0.877 77 E CA -0.899 55.389 56.400 -0.187 0.000 0.759 77 E CB 1.687 31.324 29.700 -0.105 0.000 1.182 77 E HN 0.132 nan 8.360 nan 0.000 0.418 78 N N 0.791 119.023 118.700 -0.782 0.000 2.483 78 N HA 0.319 5.059 4.740 0.000 0.000 0.269 78 N C -0.807 174.511 175.510 -0.320 0.000 1.209 78 N CA -0.167 52.378 53.050 -0.841 0.000 0.969 78 N CB 0.959 38.906 38.487 -0.901 0.000 1.173 78 N HN 0.569 nan 8.380 nan 0.000 0.475 79 A N 1.052 123.749 122.820 -0.205 0.000 2.448 79 A HA 0.350 4.670 4.320 0.000 0.000 0.239 79 A C -0.556 177.006 177.584 -0.037 0.000 1.080 79 A CA -0.148 51.834 52.037 -0.093 0.000 0.779 79 A CB 0.170 19.134 19.000 -0.060 0.000 1.026 79 A HN 0.450 nan 8.150 nan 0.000 0.499 80 V N 1.260 121.177 119.914 0.005 0.000 2.482 80 V HA 0.221 4.341 4.120 0.000 0.000 0.295 80 V C -0.207 175.901 176.094 0.022 0.000 1.026 80 V CA -0.711 61.646 62.300 0.094 0.000 0.856 80 V CB 1.129 33.041 31.823 0.149 0.000 1.001 80 V HN 1.072 nan 8.190 nan 0.000 0.424 81 c N 4.161 122.785 118.600 0.041 0.000 2.601 81 c HA 0.802 5.372 4.570 0.000 0.000 0.409 81 c C 1.221 175.305 174.090 -0.011 0.000 1.293 81 c CA 0.237 56.567 56.329 0.002 0.000 2.101 81 c CB 0.056 42.566 42.510 0.000 0.000 2.639 81 c HN 1.102 nan 8.230 nan 0.000 0.592 82 G N 0.488 109.269 108.800 -0.033 0.000 3.166 82 G HA2 0.609 4.570 3.960 0.000 0.000 0.267 82 G HA3 0.609 4.570 3.960 0.000 0.000 0.267 82 G C -1.515 173.360 174.900 -0.042 0.000 1.256 82 G CA -0.260 44.819 45.100 -0.036 0.000 0.859 82 G HN 0.751 nan 8.290 nan 0.000 0.590 83 c N 1.322 119.903 118.600 -0.032 0.000 2.329 83 c HA 0.701 5.271 4.570 0.000 0.000 0.329 83 c C 1.061 175.121 174.090 -0.051 0.000 1.275 83 c CA -0.723 55.576 56.329 -0.051 0.000 1.726 83 c CB 0.225 42.726 42.510 -0.016 0.000 2.291 83 c HN 0.857 nan 8.230 nan 0.000 0.514 84 S N 3.553 119.176 115.700 -0.128 0.000 2.580 84 S HA 0.259 4.729 4.470 0.000 0.000 0.266 84 S C -2.685 171.910 174.600 -0.007 0.000 1.354 84 S CA -0.601 57.537 58.200 -0.103 0.000 1.008 84 S CB -0.459 62.626 63.200 -0.191 0.000 0.898 84 S HN 0.585 nan 8.310 nan 0.000 0.555 85 P HA 0.270 nan 4.420 nan 0.000 0.267 85 P C 0.930 178.394 177.300 0.273 0.000 1.200 85 P CA 1.246 64.433 63.100 0.146 0.000 0.772 85 P CB 0.024 31.788 31.700 0.107 0.000 0.855 86 G N 0.023 109.017 108.800 0.323 0.000 2.143 86 G HA2 -0.194 3.767 3.960 0.000 0.000 0.248 86 G HA3 -0.194 3.767 3.960 0.000 0.000 0.248 86 G C -0.130 174.758 174.900 -0.019 0.000 0.991 86 G CA 0.013 45.312 45.100 0.332 0.000 0.689 86 G HN 0.693 nan 8.290 nan 0.000 0.522 87 H N -1.218 117.675 119.070 -0.294 0.000 2.990 87 H HA 0.767 5.323 4.556 0.000 0.000 0.343 87 H C -0.167 174.914 175.328 -0.411 0.000 1.270 87 H CA -0.498 55.298 56.048 -0.420 0.000 1.118 87 H CB 1.450 31.089 29.762 -0.206 0.000 1.861 87 H HN 0.610 nan 8.280 nan 0.000 0.544 88 F N -2.007 117.713 119.950 -0.384 0.000 2.645 88 F HA 0.532 5.059 4.527 0.000 0.000 0.310 88 F C -0.861 174.891 175.800 -0.081 0.000 1.102 88 F CA -1.275 56.606 58.000 -0.198 0.000 0.952 88 F CB 0.684 39.591 39.000 -0.154 0.000 1.326 88 F HN 0.670 nan 8.300 nan 0.000 0.456 89 c N 3.873 122.447 118.600 -0.044 0.000 2.593 89 c HA 0.581 5.151 4.570 0.000 0.000 0.409 89 c C 1.297 175.290 174.090 -0.162 0.000 1.304 89 c CA -0.304 55.952 56.329 -0.121 0.000 2.007 89 c CB -0.932 41.572 42.510 -0.011 0.000 2.614 89 c HN 0.849 nan 8.230 nan 0.000 0.585 90 I N 3.683 124.122 120.570 -0.218 0.000 4.327 90 I HA 0.414 4.584 4.170 0.000 0.000 0.331 90 I C -0.619 175.456 176.117 -0.070 0.000 1.348 90 I CA 0.080 61.289 61.300 -0.151 0.000 1.152 90 I CB 0.058 37.913 38.000 -0.242 0.000 1.151 90 I HN 0.296 nan 8.210 nan 0.000 0.410 91 V N 2.987 122.862 119.914 -0.064 0.000 2.567 91 V HA 0.400 4.521 4.120 0.000 0.000 0.298 91 V C -0.374 175.711 176.094 -0.015 0.000 1.047 91 V CA -0.539 61.741 62.300 -0.034 0.000 0.880 91 V CB 1.595 33.393 31.823 -0.042 0.000 1.009 91 V HN 0.190 nan 8.190 nan 0.000 0.429 96 H N -0.241 118.822 119.070 -0.012 0.000 2.615 96 H HA 0.525 5.082 4.556 0.000 0.000 0.346 96 H C 0.075 175.392 175.328 -0.019 0.000 1.200 96 H CA -0.863 55.175 56.048 -0.016 0.000 1.264 96 H CB 2.227 31.976 29.762 -0.023 0.000 1.699 96 H HN -0.029 nan 8.280 nan 0.000 0.567 97 c N 1.019 119.682 118.600 0.106 0.000 2.601 97 c HA 0.437 5.007 4.570 0.000 0.000 0.409 97 c C 1.581 175.677 174.090 0.010 0.000 1.293 97 c CA 0.156 56.506 56.329 0.035 0.000 2.101 97 c CB -0.779 41.733 42.510 0.004 0.000 2.639 97 c HN 0.894 nan 8.230 nan 0.000 0.592 98 A N 3.864 126.679 122.820 -0.009 0.000 1.942 98 A HA 0.654 4.974 4.320 0.000 0.000 0.209 98 A C 0.850 178.411 177.584 -0.038 0.000 1.214 98 A CA 0.923 52.948 52.037 -0.020 0.000 0.686 98 A CB -0.238 18.751 19.000 -0.019 0.000 0.871 98 A HN 1.589 nan 8.150 nan 0.000 0.460 99 A N -1.302 121.485 122.820 -0.056 0.000 2.455 99 A HA 0.569 4.890 4.320 0.000 0.000 0.300 99 A C -0.780 176.729 177.584 -0.125 0.000 1.040 99 A CA -0.417 51.573 52.037 -0.078 0.000 0.697 99 A CB 0.725 19.681 19.000 -0.073 0.000 1.265 99 A HN 0.402 nan 8.150 nan 0.000 0.407 100 c N 0.785 119.307 118.600 -0.130 0.000 2.470 100 c HA 0.893 5.463 4.570 0.000 0.000 0.341 100 c C 0.435 174.395 174.090 -0.216 0.000 1.190 100 c CA -0.611 55.603 56.329 -0.191 0.000 1.904 100 c CB 1.404 43.852 42.510 -0.103 0.000 2.354 100 c HN 0.990 nan 8.230 nan 0.000 0.509 101 R N 0.888 121.102 120.500 -0.476 0.000 2.670 101 R HA 0.671 5.011 4.340 0.000 0.000 0.289 101 R C -0.530 175.536 176.300 -0.390 0.000 0.965 101 R CA -0.226 55.609 56.100 -0.441 0.000 0.899 101 R CB 1.246 31.153 30.300 -0.654 0.000 1.173 101 R HN 0.918 nan 8.270 nan 0.000 0.456 102 A N 3.471 126.103 122.820 -0.314 0.000 2.401 102 A HA 0.232 4.553 4.320 0.000 0.000 0.259 102 A C -0.814 176.720 177.584 -0.084 0.000 1.103 102 A CA -0.207 51.523 52.037 -0.512 0.000 0.789 102 A CB 0.064 18.824 19.000 -0.400 0.000 1.035 102 A HN 0.749 nan 8.150 nan 0.000 0.491 103 Y N 0.977 121.264 120.300 -0.021 0.000 2.480 103 Y HA 0.272 4.822 4.550 0.000 0.000 0.338 103 Y C 1.292 177.183 175.900 -0.014 0.000 1.220 103 Y CA 0.219 58.336 58.100 0.027 0.000 1.430 103 Y CB 0.735 39.182 38.460 -0.022 0.000 1.311 103 Y HN 0.831 nan 8.280 nan 0.000 0.575 104 A N 2.287 125.211 122.820 0.172 0.000 2.462 104 A HA 0.294 4.614 4.320 0.000 0.000 0.243 104 A C 0.438 178.054 177.584 0.054 0.000 1.076 104 A CA -0.127 51.958 52.037 0.080 0.000 0.773 104 A CB -0.187 18.842 19.000 0.049 0.000 1.010 104 A HN 0.762 nan 8.150 nan 0.000 0.493 105 T N 0.000 114.575 114.554 0.035 0.000 3.816 105 T HA 0.000 4.350 4.350 0.000 0.000 0.228 105 T CA 0.000 62.114 62.100 0.024 0.000 1.349 105 T CB 0.000 68.881 68.868 0.022 0.000 0.612 105 T HN 0.000 nan 8.240 nan 0.000 0.658