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 1kpt_1_B DATA FIRST_RESID 1 DATA SEQUENCE LGINcRGSSQ cGLSGGNLMV RIRDQAcGNQ GQTWcPGERR AKVcGTGNSI DATA SEQUENCE SAYVQSTNNc ISGTEAcRHL TNLVNHGcRV cGSDPLYAGN DVSRGQLTVN DATA SEQUENCE YVNSc 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.859 176.870 -0.018 0.000 1.165 1 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 1 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 2 G N 3.515 112.298 108.800 -0.029 0.000 2.945 2 G HA2 0.392 4.352 3.960 0.000 0.000 0.156 2 G HA3 0.392 4.352 3.960 0.000 0.000 0.156 2 G C -0.054 174.789 174.900 -0.096 0.000 1.375 2 G CA -0.660 44.408 45.100 -0.054 0.000 1.039 2 G HN 0.764 nan 8.290 nan 0.000 0.586 3 I N 1.485 121.958 120.570 -0.162 0.000 2.845 3 I HA 0.163 4.333 4.170 0.000 0.000 0.296 3 I C -0.153 175.806 176.117 -0.263 0.000 1.216 3 I CA 0.245 61.381 61.300 -0.273 0.000 1.438 3 I CB 0.091 37.814 38.000 -0.462 0.000 1.342 3 I HN 0.817 nan 8.210 nan 0.000 0.577 4 N N 4.005 122.607 118.700 -0.164 0.000 3.046 4 N HA 0.328 5.069 4.740 0.000 0.000 0.243 4 N C -1.216 174.315 175.510 0.035 0.000 1.452 4 N CA -0.926 52.120 53.050 -0.007 0.000 0.882 4 N CB 1.128 39.615 38.487 0.001 0.000 1.425 4 N HN 0.383 nan 8.380 nan 0.000 0.517 5 c N -0.084 118.564 118.600 0.081 0.000 2.647 5 c HA 0.400 4.970 4.570 0.000 0.000 0.296 5 c C 0.490 174.600 174.090 0.032 0.000 1.403 5 c CA -0.523 55.842 56.329 0.060 0.000 1.781 5 c CB -2.080 40.475 42.510 0.075 0.000 2.464 5 c HN 0.458 nan 8.230 nan 0.000 0.559 6 R N 1.306 121.818 120.500 0.021 0.000 2.643 6 R HA 0.521 4.861 4.340 0.000 0.000 0.270 6 R C 0.614 176.925 176.300 0.017 0.000 1.061 6 R CA 0.776 56.886 56.100 0.017 0.000 1.107 6 R CB 0.448 30.755 30.300 0.013 0.000 0.999 6 R HN 0.586 nan 8.270 nan 0.000 0.460 7 G N -0.146 108.668 108.800 0.024 0.000 2.430 7 G HA2 0.135 4.096 3.960 0.000 0.000 0.300 7 G HA3 0.135 4.096 3.960 0.000 0.000 0.300 7 G C -1.240 173.682 174.900 0.038 0.000 1.330 7 G CA -0.723 44.400 45.100 0.039 0.000 0.813 7 G HN 0.496 nan 8.290 nan 0.000 0.487 8 S N -0.692 115.043 115.700 0.059 0.000 2.573 8 S HA 0.304 4.775 4.470 0.000 0.000 0.277 8 S C 1.792 176.375 174.600 -0.027 0.000 1.346 8 S CA 0.691 58.906 58.200 0.025 0.000 1.034 8 S CB 0.728 63.964 63.200 0.059 0.000 0.879 8 S HN 0.920 nan 8.310 nan 0.000 0.528 9 S N 2.898 118.564 115.700 -0.057 0.000 2.440 9 S HA -0.142 4.328 4.470 0.000 0.000 0.238 9 S C 1.733 176.267 174.600 -0.109 0.000 1.010 9 S CA 1.378 59.537 58.200 -0.067 0.000 0.972 9 S CB -0.378 62.783 63.200 -0.065 0.000 0.774 9 S HN 0.777 nan 8.310 nan 0.000 0.501 10 Q N -0.078 119.596 119.800 -0.211 0.000 2.437 10 Q HA 0.032 4.372 4.340 0.000 0.000 0.210 10 Q C 1.900 177.832 176.000 -0.113 0.000 0.972 10 Q CA 0.739 56.363 55.803 -0.298 0.000 0.903 10 Q CB -0.498 27.717 28.738 -0.872 0.000 0.967 10 Q HN 0.554 nan 8.270 nan 0.000 0.486 11 c N -0.371 118.205 118.600 -0.039 0.000 2.481 11 c HA 0.120 4.690 4.570 0.000 0.000 0.275 11 c C 1.499 175.595 174.090 0.010 0.000 1.419 11 c CA 0.013 56.359 56.329 0.027 0.000 1.773 11 c CB -1.178 41.356 42.510 0.040 0.000 1.862 11 c HN 0.509 nan 8.230 nan 0.000 0.530 12 G N 1.446 110.237 108.800 -0.015 0.000 2.563 12 G HA2 0.428 4.389 3.960 0.000 0.000 0.295 12 G HA3 0.428 4.389 3.960 0.000 0.000 0.295 12 G C -0.539 174.357 174.900 -0.007 0.000 0.874 12 G CA 0.219 45.312 45.100 -0.011 0.000 1.642 12 G HN 0.479 nan 8.290 nan 0.000 0.483 13 L N 2.105 123.332 121.223 0.006 0.000 2.410 13 L HA 0.445 4.785 4.340 0.000 0.000 0.270 13 L C 0.130 177.006 176.870 0.010 0.000 0.983 13 L CA -0.874 53.973 54.840 0.010 0.000 0.822 13 L CB 2.525 44.598 42.059 0.023 0.000 1.285 13 L HN 0.469 nan 8.230 nan 0.000 0.409 14 S N 0.829 116.534 115.700 0.007 0.000 2.525 14 S HA 0.939 5.410 4.470 0.000 0.000 0.290 14 S C 0.352 174.957 174.600 0.008 0.000 1.152 14 S CA 0.149 58.353 58.200 0.006 0.000 1.072 14 S CB 2.117 65.319 63.200 0.003 0.000 1.027 14 S HN 1.107 nan 8.310 nan 0.000 0.500 15 G N 1.879 110.683 108.800 0.008 0.000 2.731 15 G HA2 0.136 4.096 3.960 0.000 0.000 0.218 15 G HA3 0.136 4.096 3.960 0.000 0.000 0.218 15 G C 0.303 175.210 174.900 0.011 0.000 1.349 15 G CA -0.229 44.877 45.100 0.009 0.000 1.225 15 G HN 1.575 nan 8.290 nan 0.000 0.526 16 G N 0.778 109.586 108.800 0.014 0.000 2.321 16 G HA2 0.340 4.300 3.960 0.000 0.000 0.237 16 G HA3 0.340 4.300 3.960 0.000 0.000 0.237 16 G C 0.199 175.110 174.900 0.018 0.000 1.282 16 G CA 0.788 45.898 45.100 0.017 0.000 0.886 16 G HN 0.811 nan 8.290 nan 0.000 0.528 17 N N 2.685 121.395 118.700 0.017 0.000 2.719 17 N HA 0.114 4.854 4.740 0.000 0.000 0.243 17 N C 1.576 177.100 175.510 0.023 0.000 1.104 17 N CA -0.360 52.701 53.050 0.018 0.000 0.981 17 N CB 0.551 39.046 38.487 0.014 0.000 1.290 17 N HN 0.440 nan 8.380 nan 0.000 0.513 18 L N 1.855 123.095 121.223 0.028 0.000 2.141 18 L HA -0.143 4.198 4.340 0.000 0.000 0.209 18 L C 2.149 179.040 176.870 0.034 0.000 1.094 18 L CA 0.786 55.646 54.840 0.034 0.000 0.763 18 L CB -0.216 41.868 42.059 0.042 0.000 0.908 18 L HN 0.455 nan 8.230 nan 0.000 0.437 19 M N -0.086 119.532 119.600 0.030 0.000 2.108 19 M HA -0.173 4.308 4.480 0.000 0.000 0.261 19 M C 2.094 178.409 176.300 0.024 0.000 1.066 19 M CA 1.775 57.090 55.300 0.026 0.000 1.107 19 M CB -0.397 32.216 32.600 0.022 0.000 1.356 19 M HN -0.056 nan 8.290 nan 0.000 0.406 20 V N 0.128 120.055 119.914 0.022 0.000 2.287 20 V HA -0.320 3.800 4.120 0.000 0.000 0.248 20 V C 2.400 178.509 176.094 0.025 0.000 1.053 20 V CA 2.203 64.514 62.300 0.019 0.000 1.027 20 V CB -0.683 31.149 31.823 0.016 0.000 0.646 20 V HN 0.483 nan 8.190 nan 0.000 0.447 21 R N -0.545 119.973 120.500 0.029 0.000 2.081 21 R HA -0.081 4.259 4.340 0.000 0.000 0.235 21 R C 2.228 178.555 176.300 0.045 0.000 1.131 21 R CA 1.598 57.718 56.100 0.033 0.000 0.960 21 R CB -0.383 29.936 30.300 0.032 0.000 0.856 21 R HN 0.442 nan 8.270 nan 0.000 0.436 22 I N 0.367 120.968 120.570 0.051 0.000 2.252 22 I HA -0.260 3.910 4.170 0.000 0.000 0.245 22 I C 2.827 178.989 176.117 0.076 0.000 1.102 22 I CA 0.928 62.273 61.300 0.073 0.000 1.385 22 I CB -0.233 37.811 38.000 0.074 0.000 1.064 22 I HN 0.127 nan 8.210 nan 0.000 0.414 23 R N 1.161 121.688 120.500 0.044 0.000 2.073 23 R HA -0.199 4.141 4.340 0.000 0.000 0.234 23 R C 1.670 177.993 176.300 0.037 0.000 1.134 23 R CA 2.038 58.154 56.100 0.026 0.000 0.952 23 R CB -0.532 29.772 30.300 0.007 0.000 0.850 23 R HN 0.304 nan 8.270 nan 0.000 0.433 24 D N 0.685 121.107 120.400 0.037 0.000 2.149 24 D HA -0.168 4.472 4.640 0.000 0.000 0.198 24 D C 2.080 178.412 176.300 0.054 0.000 0.990 24 D CA 1.156 55.178 54.000 0.037 0.000 0.839 24 D CB -0.178 40.640 40.800 0.030 0.000 0.948 24 D HN 0.403 nan 8.370 nan 0.000 0.460 25 Q N 0.170 120.014 119.800 0.072 0.000 2.050 25 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 25 Q C 2.251 178.332 176.000 0.135 0.000 0.980 25 Q CA 1.478 57.336 55.803 0.091 0.000 0.840 25 Q CB -0.126 28.672 28.738 0.099 0.000 0.898 25 Q HN 0.243 nan 8.270 nan 0.000 0.424 26 A N 0.215 123.143 122.820 0.179 0.000 1.877 26 A HA -0.190 4.130 4.320 0.000 0.000 0.216 26 A C 2.265 179.931 177.584 0.137 0.000 1.186 26 A CA 1.380 53.565 52.037 0.247 0.000 0.620 26 A CB -0.895 18.208 19.000 0.171 0.000 0.822 26 A HN 0.518 nan 8.150 nan 0.000 0.443 27 c N -0.874 117.766 118.600 0.067 0.000 2.448 27 c HA 0.124 4.694 4.570 0.000 0.000 0.280 27 c C 2.729 176.844 174.090 0.043 0.000 1.398 27 c CA 0.283 56.633 56.329 0.035 0.000 1.774 27 c CB -1.457 41.059 42.510 0.010 0.000 1.888 27 c HN 0.714 nan 8.230 nan 0.000 0.519 28 G N -0.034 108.799 108.800 0.055 0.000 2.623 28 G HA2 -0.071 3.889 3.960 0.000 0.000 0.214 28 G HA3 -0.071 3.889 3.960 0.000 0.000 0.214 28 G C 0.597 175.529 174.900 0.053 0.000 1.138 28 G CA 0.471 45.598 45.100 0.046 0.000 0.794 28 G HN 0.518 nan 8.290 nan 0.000 0.535 29 N N 0.175 118.922 118.700 0.079 0.000 2.752 29 N HA 0.154 4.894 4.740 0.000 0.000 0.260 29 N C 0.819 176.401 175.510 0.121 0.000 1.562 29 N CA -0.321 52.779 53.050 0.083 0.000 0.788 29 N CB 0.623 39.154 38.487 0.073 0.000 1.192 29 N HN 0.135 nan 8.380 nan 0.000 0.503 30 Q N -0.286 119.570 119.800 0.094 0.000 2.482 30 Q HA 0.124 4.464 4.340 0.000 0.000 0.209 30 Q C 1.448 177.510 176.000 0.103 0.000 0.961 30 Q CA 0.663 56.527 55.803 0.101 0.000 0.945 30 Q CB 0.419 29.187 28.738 0.051 0.000 1.012 30 Q HN 0.570 nan 8.270 nan 0.000 0.515 31 G N 1.198 110.051 108.800 0.088 0.000 2.551 31 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 31 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 31 G C 0.529 175.480 174.900 0.085 0.000 1.137 31 G CA -0.174 44.969 45.100 0.071 0.000 0.798 31 G HN 0.372 nan 8.290 nan 0.000 0.536 32 Q N 0.273 120.140 119.800 0.112 0.000 2.368 32 Q HA 0.428 4.768 4.340 0.000 0.000 0.237 32 Q C -1.066 175.044 176.000 0.185 0.000 0.987 32 Q CA -0.060 55.797 55.803 0.090 0.000 0.896 32 Q CB 0.644 29.386 28.738 0.007 0.000 1.241 32 Q HN -0.043 nan 8.270 nan 0.000 0.485 33 T N 1.673 116.300 114.554 0.121 0.000 2.824 33 T HA 0.307 4.657 4.350 0.000 0.000 0.280 33 T C -1.320 173.495 174.700 0.191 0.000 0.995 33 T CA -0.444 61.772 62.100 0.194 0.000 1.009 33 T CB 0.339 69.274 68.868 0.112 0.000 0.955 33 T HN 0.470 nan 8.240 nan 0.000 0.452 34 W N 2.575 123.890 121.300 0.026 0.000 2.283 34 W HA 0.502 5.162 4.660 0.000 0.000 0.317 34 W C -0.104 176.434 176.519 0.032 0.000 1.042 34 W CA -0.792 56.571 57.345 0.030 0.000 1.348 34 W CB 0.371 29.850 29.460 0.031 0.000 1.216 34 W HN 0.552 nan 8.180 nan 0.000 0.404 35 c N 4.339 123.042 118.600 0.172 0.000 2.349 35 c HA 0.515 5.085 4.570 0.000 0.000 0.361 35 c C -1.766 172.400 174.090 0.127 0.000 1.189 35 c CA -1.615 54.790 56.329 0.126 0.000 2.155 35 c CB 1.259 43.810 42.510 0.069 0.000 2.336 35 c HN 0.353 nan 8.230 nan 0.000 0.540 36 P HA 0.161 nan 4.420 nan 0.000 0.261 36 P C 0.764 178.109 177.300 0.074 0.000 1.173 36 P CA 2.177 65.342 63.100 0.108 0.000 0.760 36 P CB 0.079 31.827 31.700 0.081 0.000 0.783 37 G N 2.258 111.116 108.800 0.096 0.000 2.234 37 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 37 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 37 G C -0.007 174.867 174.900 -0.044 0.000 0.987 37 G CA -0.221 44.864 45.100 -0.025 0.000 0.625 37 G HN 0.578 nan 8.290 nan 0.000 0.532 38 E N 1.099 121.309 120.200 0.016 0.000 2.217 38 E HA 0.332 4.683 4.350 0.000 0.000 0.279 38 E C 0.525 177.100 176.600 -0.041 0.000 1.068 38 E CA -0.360 56.007 56.400 -0.055 0.000 0.882 38 E CB 0.376 30.012 29.700 -0.106 0.000 1.039 38 E HN 0.349 nan 8.360 nan 0.000 0.418 39 R N 3.659 124.122 120.500 -0.061 0.000 3.268 39 R HA 0.111 4.451 4.340 0.000 0.000 0.217 39 R C 0.678 176.885 176.300 -0.155 0.000 1.568 39 R CA -0.255 55.845 56.100 -0.000 0.000 1.322 39 R CB 0.253 30.559 30.300 0.010 0.000 1.280 39 R HN 0.257 nan 8.270 nan 0.000 0.667 40 R N 0.421 120.666 120.500 -0.426 0.000 2.276 40 R HA 0.096 4.437 4.340 0.000 0.000 0.203 40 R C 0.383 176.479 176.300 -0.339 0.000 1.017 40 R CA 0.302 55.997 56.100 -0.675 0.000 1.010 40 R CB 0.354 29.673 30.300 -1.634 0.000 0.900 40 R HN 0.338 nan 8.270 nan 0.000 0.469 41 A N 1.600 124.392 122.820 -0.046 0.000 2.455 41 A HA 0.622 4.942 4.320 0.000 0.000 0.300 41 A C -0.761 176.890 177.584 0.111 0.000 1.040 41 A CA -0.736 51.378 52.037 0.128 0.000 0.697 41 A CB 1.758 20.966 19.000 0.347 0.000 1.265 41 A HN 0.169 nan 8.150 nan 0.000 0.407 42 K N 0.005 120.447 120.400 0.071 0.000 2.625 42 K HA 0.648 4.968 4.320 0.000 0.000 0.284 42 K C -2.039 174.585 176.600 0.040 0.000 0.984 42 K CA -0.844 55.478 56.287 0.058 0.000 0.865 42 K CB 1.618 34.140 32.500 0.037 0.000 1.468 42 K HN 0.440 nan 8.250 nan 0.000 0.407 43 V N 1.410 121.347 119.914 0.037 0.000 2.407 43 V HA 0.322 4.442 4.120 0.000 0.000 0.291 43 V C -0.574 175.533 176.094 0.022 0.000 1.018 43 V CA -0.714 61.604 62.300 0.031 0.000 0.842 43 V CB 1.298 33.144 31.823 0.038 0.000 0.996 43 V HN 0.871 nan 8.190 nan 0.000 0.426 44 c N 4.207 122.814 118.600 0.013 0.000 2.401 44 c HA 0.835 5.405 4.570 0.000 0.000 0.365 44 c C 1.250 175.349 174.090 0.015 0.000 1.250 44 c CA -0.069 56.262 56.329 0.004 0.000 2.131 44 c CB 0.565 43.072 42.510 -0.005 0.000 2.445 44 c HN 1.066 nan 8.230 nan 0.000 0.550 45 G N 0.851 109.662 108.800 0.019 0.000 2.890 45 G HA2 0.547 4.507 3.960 0.000 0.000 0.189 45 G HA3 0.547 4.507 3.960 0.000 0.000 0.189 45 G C -0.398 174.516 174.900 0.023 0.000 1.342 45 G CA -0.045 45.075 45.100 0.033 0.000 1.026 45 G HN 0.666 nan 8.290 nan 0.000 0.579 46 T N -0.894 113.678 114.554 0.031 0.000 2.727 46 T HA 0.451 4.801 4.350 0.000 0.000 0.298 46 T C 1.259 175.973 174.700 0.023 0.000 0.942 46 T CA 1.153 63.266 62.100 0.022 0.000 0.997 46 T CB -0.239 68.643 68.868 0.023 0.000 0.917 46 T HN 2.056 nan 8.240 nan 0.000 0.487 47 G N 4.290 113.094 108.800 0.007 0.000 2.155 47 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 47 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 47 G C -0.042 174.847 174.900 -0.019 0.000 0.983 47 G CA 0.457 45.556 45.100 -0.001 0.000 0.676 47 G HN 1.251 nan 8.290 nan 0.000 0.528 48 N N -1.495 117.185 118.700 -0.034 0.000 3.277 48 N HA 0.793 5.533 4.740 0.000 0.000 0.278 48 N C -0.480 174.957 175.510 -0.122 0.000 1.544 48 N CA 0.256 53.231 53.050 -0.125 0.000 0.869 48 N CB 1.024 39.461 38.487 -0.084 0.000 1.584 48 N HN 1.243 nan 8.380 nan 0.000 0.564 49 S N -1.816 113.750 115.700 -0.223 0.000 2.627 49 S HA 0.523 4.993 4.470 0.000 0.000 0.268 49 S C -1.861 172.680 174.600 -0.099 0.000 1.130 49 S CA -1.067 57.070 58.200 -0.105 0.000 0.819 49 S CB 0.616 63.773 63.200 -0.071 0.000 1.100 49 S HN 0.562 nan 8.310 nan 0.000 0.465 50 I N 2.378 122.955 120.570 0.012 0.000 2.328 50 I HA 0.539 4.709 4.170 0.000 0.000 0.287 50 I C -0.044 176.112 176.117 0.064 0.000 1.012 50 I CA -0.142 61.195 61.300 0.062 0.000 1.195 50 I CB 0.743 38.794 38.000 0.085 0.000 1.350 50 I HN 0.734 nan 8.210 nan 0.000 0.464 51 S N 4.435 120.195 115.700 0.100 0.000 2.568 51 S HA 0.833 5.304 4.470 0.000 0.000 0.302 51 S C -0.058 174.654 174.600 0.187 0.000 1.082 51 S CA -0.649 57.644 58.200 0.156 0.000 1.009 51 S CB 2.321 65.633 63.200 0.187 0.000 1.069 51 S HN 0.690 nan 8.310 nan 0.000 0.500 52 A N 1.912 124.862 122.820 0.216 0.000 2.317 52 A HA 0.880 5.200 4.320 0.000 0.000 0.327 52 A C -1.160 176.659 177.584 0.390 0.000 1.178 52 A CA -0.607 51.542 52.037 0.186 0.000 0.817 52 A CB 0.261 19.432 19.000 0.286 0.000 1.189 52 A HN 0.973 nan 8.150 nan 0.000 0.489 53 Y N -1.121 119.329 120.300 0.250 0.000 2.620 53 Y HA 0.551 5.102 4.550 0.000 0.000 0.331 53 Y C -1.085 174.918 175.900 0.171 0.000 1.173 53 Y CA -1.440 56.808 58.100 0.247 0.000 1.076 53 Y CB 0.329 38.857 38.460 0.113 0.000 1.336 53 Y HN 0.412 nan 8.280 nan 0.000 0.459 54 V N 3.864 124.002 119.914 0.374 0.000 2.649 54 V HA 0.480 4.600 4.120 0.000 0.000 0.292 54 V C -0.141 176.099 176.094 0.244 0.000 1.055 54 V CA 0.146 62.565 62.300 0.197 0.000 1.023 54 V CB 1.041 32.976 31.823 0.186 0.000 0.992 54 V HN 0.914 nan 8.190 nan 0.000 0.480 55 Q N 2.087 121.972 119.800 0.143 0.000 2.648 55 Q HA 0.538 4.878 4.340 0.000 0.000 0.300 55 Q C -0.255 175.796 176.000 0.086 0.000 0.954 55 Q CA -0.340 55.556 55.803 0.156 0.000 0.757 55 Q CB 1.725 30.611 28.738 0.247 0.000 1.482 55 Q HN 0.487 nan 8.270 nan 0.000 0.437 56 S N -1.501 114.249 115.700 0.084 0.000 3.490 56 S HA -0.160 4.310 4.470 0.000 0.000 0.301 56 S C -0.256 174.392 174.600 0.079 0.000 1.233 56 S CA 1.454 59.694 58.200 0.067 0.000 0.914 56 S CB -1.882 61.349 63.200 0.053 0.000 1.047 56 S HN 0.994 nan 8.310 nan 0.000 0.602 57 T N -0.950 113.655 114.554 0.085 0.000 2.786 57 T HA 0.514 4.864 4.350 0.000 0.000 0.316 57 T C -0.088 174.662 174.700 0.084 0.000 1.503 57 T CA -0.415 61.744 62.100 0.099 0.000 1.019 57 T CB 1.089 70.051 68.868 0.157 0.000 1.415 57 T HN 0.064 nan 8.240 nan 0.000 0.496 58 N N 0.895 119.641 118.700 0.076 0.000 2.254 58 N HA 0.223 4.963 4.740 0.000 0.000 0.190 58 N C 0.076 175.631 175.510 0.075 0.000 1.107 58 N CA -0.289 52.799 53.050 0.063 0.000 0.869 58 N CB 0.268 38.781 38.487 0.044 0.000 0.983 58 N HN 0.353 nan 8.380 nan 0.000 0.487 59 N N 0.275 119.036 118.700 0.101 0.000 2.467 59 N HA 0.193 4.933 4.740 0.000 0.000 0.262 59 N C -0.625 174.955 175.510 0.116 0.000 1.234 59 N CA 0.009 53.129 53.050 0.117 0.000 0.952 59 N CB 0.920 39.512 38.487 0.175 0.000 1.158 59 N HN 0.014 nan 8.380 nan 0.000 0.463 60 c N 0.748 119.416 118.600 0.112 0.000 2.470 60 c HA 0.735 5.305 4.570 0.000 0.000 0.341 60 c C 0.547 174.708 174.090 0.119 0.000 1.190 60 c CA -0.798 55.605 56.329 0.123 0.000 1.904 60 c CB 0.397 42.973 42.510 0.111 0.000 2.354 60 c HN 0.692 nan 8.230 nan 0.000 0.509 61 I N -0.153 120.500 120.570 0.138 0.000 2.892 61 I HA 0.749 4.920 4.170 0.000 0.000 0.306 61 I C 0.059 176.250 176.117 0.124 0.000 1.078 61 I CA -0.218 61.137 61.300 0.092 0.000 1.032 61 I CB 1.954 39.965 38.000 0.020 0.000 1.229 61 I HN 0.665 nan 8.210 nan 0.000 0.435 62 S N 2.189 117.931 115.700 0.071 0.000 2.603 62 S HA 0.361 4.832 4.470 0.000 0.000 0.268 62 S C 1.180 175.822 174.600 0.069 0.000 1.317 62 S CA -0.120 58.133 58.200 0.089 0.000 1.012 62 S CB 1.221 64.447 63.200 0.045 0.000 0.926 62 S HN 1.034 nan 8.310 nan 0.000 0.539 63 G N 0.706 109.603 108.800 0.162 0.000 2.448 63 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 63 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 63 G C 1.137 176.037 174.900 -0.001 0.000 1.127 63 G CA 1.123 46.329 45.100 0.175 0.000 0.766 63 G HN 0.758 nan 8.290 nan 0.000 0.552 64 T N 0.672 115.219 114.554 -0.012 0.000 2.777 64 T HA -0.041 4.309 4.350 0.000 0.000 0.266 64 T C 2.204 176.828 174.700 -0.127 0.000 1.040 64 T CA 1.188 63.256 62.100 -0.053 0.000 1.141 64 T CB -0.063 68.784 68.868 -0.035 0.000 0.868 64 T HN 0.139 nan 8.240 nan 0.000 0.444 65 E N 1.201 121.317 120.200 -0.140 0.000 2.072 65 E HA 0.008 4.358 4.350 0.000 0.000 0.191 65 E C 2.555 178.989 176.600 -0.277 0.000 0.985 65 E CA 1.107 57.379 56.400 -0.213 0.000 0.801 65 E CB -0.516 29.115 29.700 -0.115 0.000 0.750 65 E HN 0.480 nan 8.360 nan 0.000 0.452 66 A N 0.764 123.366 122.820 -0.362 0.000 1.902 66 A HA -0.222 4.098 4.320 0.000 0.000 0.217 66 A C 2.615 179.951 177.584 -0.414 0.000 1.181 66 A CA 1.661 53.321 52.037 -0.629 0.000 0.623 66 A CB -1.195 16.854 19.000 -1.586 0.000 0.818 66 A HN 0.458 nan 8.150 nan 0.000 0.443 67 c N -0.370 118.063 118.600 -0.279 0.000 2.413 67 c HA -0.125 4.446 4.570 0.000 0.000 0.276 67 c C 2.797 176.787 174.090 -0.166 0.000 1.236 67 c CA 1.660 57.893 56.329 -0.161 0.000 1.735 67 c CB -1.298 41.158 42.510 -0.089 0.000 2.031 67 c HN 0.685 nan 8.230 nan 0.000 0.474 68 R N -0.803 119.565 120.500 -0.220 0.000 2.083 68 R HA -0.160 4.181 4.340 0.000 0.000 0.237 68 R C 2.401 178.541 176.300 -0.266 0.000 1.137 68 R CA 2.025 57.972 56.100 -0.254 0.000 0.951 68 R CB -0.646 29.450 30.300 -0.342 0.000 0.851 68 R HN 0.702 nan 8.270 nan 0.000 0.434 69 H N 0.367 119.325 119.070 -0.187 0.000 2.389 69 H HA -0.097 4.459 4.556 0.000 0.000 0.299 69 H C 2.199 177.428 175.328 -0.165 0.000 1.081 69 H CA 1.543 57.478 56.048 -0.190 0.000 1.345 69 H CB -0.134 29.481 29.762 -0.244 0.000 1.393 69 H HN 0.253 nan 8.280 nan 0.000 0.520 70 L N 0.048 121.230 121.223 -0.068 0.000 2.141 70 L HA -0.122 4.218 4.340 0.000 0.000 0.209 70 L C 2.498 179.342 176.870 -0.042 0.000 1.094 70 L CA 1.114 55.916 54.840 -0.065 0.000 0.763 70 L CB -0.375 41.637 42.059 -0.080 0.000 0.908 70 L HN 0.191 nan 8.230 nan 0.000 0.437 71 T N -0.696 113.825 114.554 -0.056 0.000 2.821 71 T HA -0.111 4.239 4.350 0.000 0.000 0.267 71 T C 1.698 176.382 174.700 -0.027 0.000 1.046 71 T CA 1.098 63.174 62.100 -0.040 0.000 1.139 71 T CB -0.187 68.648 68.868 -0.055 0.000 0.871 71 T HN 0.275 nan 8.240 nan 0.000 0.454 72 N N 1.311 119.989 118.700 -0.037 0.000 2.104 72 N HA 0.016 4.756 4.740 0.000 0.000 0.190 72 N C 1.823 177.339 175.510 0.010 0.000 1.024 72 N CA 0.864 53.902 53.050 -0.019 0.000 0.853 72 N CB -0.529 37.940 38.487 -0.031 0.000 1.008 72 N HN 0.344 nan 8.380 nan 0.000 0.424 73 L N 0.084 121.307 121.223 -0.001 0.000 2.056 73 L HA -0.107 4.233 4.340 0.000 0.000 0.207 73 L C 2.205 179.106 176.870 0.052 0.000 1.078 73 L CA 0.687 55.540 54.840 0.021 0.000 0.749 73 L CB -0.387 41.666 42.059 -0.009 0.000 0.901 73 L HN -0.023 nan 8.230 nan 0.000 0.433 74 V N 0.129 120.059 119.914 0.027 0.000 2.295 74 V HA -0.289 3.831 4.120 0.000 0.000 0.246 74 V C 2.201 178.316 176.094 0.035 0.000 1.049 74 V CA 2.118 64.434 62.300 0.026 0.000 1.024 74 V CB -0.687 31.142 31.823 0.011 0.000 0.648 74 V HN 0.511 nan 8.190 nan 0.000 0.447 75 N N -0.629 118.094 118.700 0.039 0.000 2.381 75 N HA -0.191 4.550 4.740 0.000 0.000 0.182 75 N C 1.836 177.391 175.510 0.074 0.000 1.025 75 N CA 1.174 54.249 53.050 0.042 0.000 0.888 75 N CB -0.348 38.157 38.487 0.030 0.000 0.965 75 N HN 0.636 nan 8.380 nan 0.000 0.438 76 H N -1.420 117.642 119.070 -0.014 0.000 2.535 76 H HA 0.092 4.649 4.556 0.000 0.000 0.273 76 H C 0.773 176.095 175.328 -0.010 0.000 0.983 76 H CA 1.016 57.057 56.048 -0.012 0.000 1.238 76 H CB 0.274 30.029 29.762 -0.013 0.000 1.412 76 H HN 0.403 nan 8.280 nan 0.000 0.562 77 G N 0.052 108.858 108.800 0.009 0.000 2.184 77 G HA2 -0.239 3.721 3.960 0.000 0.000 0.206 77 G HA3 -0.239 3.721 3.960 0.000 0.000 0.206 77 G C 0.214 175.117 174.900 0.005 0.000 0.995 77 G CA 0.088 45.168 45.100 -0.033 0.000 0.651 77 G HN 0.394 nan 8.290 nan 0.000 0.511 78 c N 1.244 119.877 118.600 0.055 0.000 2.619 78 c HA 0.499 5.069 4.570 0.000 0.000 0.389 78 c C 1.833 175.942 174.090 0.031 0.000 1.314 78 c CA -0.033 56.327 56.329 0.051 0.000 1.678 78 c CB 0.192 42.744 42.510 0.070 0.000 2.398 78 c HN 0.528 nan 8.230 nan 0.000 0.582 79 R N 1.823 122.336 120.500 0.022 0.000 2.200 79 R HA 0.082 4.422 4.340 0.000 0.000 0.208 79 R C 1.379 177.693 176.300 0.024 0.000 1.033 79 R CA 0.848 56.959 56.100 0.019 0.000 1.000 79 R CB 0.141 30.449 30.300 0.013 0.000 0.906 79 R HN 0.718 nan 8.270 nan 0.000 0.462 80 V N -2.597 117.334 119.914 0.028 0.000 3.141 80 V HA 0.204 4.324 4.120 0.000 0.000 0.225 80 V C 0.249 176.366 176.094 0.038 0.000 1.352 80 V CA 0.113 62.435 62.300 0.036 0.000 1.316 80 V CB 1.012 32.860 31.823 0.041 0.000 1.126 80 V HN 0.076 nan 8.190 nan 0.000 0.493 81 c N -0.094 118.526 118.600 0.033 0.000 2.889 81 c HA 0.959 5.529 4.570 0.000 0.000 0.307 81 c C 0.455 174.552 174.090 0.013 0.000 1.251 81 c CA -0.193 56.151 56.329 0.026 0.000 1.593 81 c CB 0.928 43.462 42.510 0.041 0.000 2.104 81 c HN 0.794 nan 8.230 nan 0.000 0.476 82 G N 0.699 109.491 108.800 -0.013 0.000 2.320 82 G HA2 0.552 4.512 3.960 0.000 0.000 0.297 82 G HA3 0.552 4.512 3.960 0.000 0.000 0.297 82 G C -1.668 173.188 174.900 -0.072 0.000 1.344 82 G CA -0.315 44.771 45.100 -0.024 0.000 0.851 82 G HN 0.807 nan 8.290 nan 0.000 0.567 83 S N -0.504 115.144 115.700 -0.087 0.000 2.546 83 S HA 0.714 5.184 4.470 0.000 0.000 0.274 83 S C -1.785 172.728 174.600 -0.145 0.000 1.121 83 S CA -0.614 57.508 58.200 -0.130 0.000 0.887 83 S CB 2.245 65.373 63.200 -0.120 0.000 1.094 83 S HN 0.802 nan 8.310 nan 0.000 0.474 84 D N 2.147 122.436 120.400 -0.186 0.000 2.629 84 D HA 0.511 5.151 4.640 0.000 0.000 0.250 84 D C -2.651 173.485 176.300 -0.274 0.000 1.126 84 D CA -1.760 52.126 54.000 -0.190 0.000 0.852 84 D CB 1.689 42.416 40.800 -0.121 0.000 1.335 84 D HN 0.082 nan 8.370 nan 0.000 0.518 85 P HA 0.045 nan 4.420 nan 0.000 0.268 85 P C 0.862 177.948 177.300 -0.358 0.000 1.205 85 P CA -0.126 62.850 63.100 -0.208 0.000 0.771 85 P CB 1.145 32.791 31.700 -0.089 0.000 0.858 86 L N 1.459 122.370 121.223 -0.520 0.000 2.179 86 L HA -0.040 4.300 4.340 0.000 0.000 0.208 86 L C 0.520 176.968 176.870 -0.704 0.000 1.096 86 L CA 1.254 55.611 54.840 -0.804 0.000 0.779 86 L CB -0.469 40.947 42.059 -1.072 0.000 0.922 86 L HN 0.351 nan 8.230 nan 0.000 0.443 87 Y N 0.043 120.337 120.300 -0.009 0.000 2.331 87 Y HA 0.537 5.088 4.550 0.000 0.000 0.338 87 Y C 0.595 176.502 175.900 0.012 0.000 0.976 87 Y CA -1.579 56.529 58.100 0.014 0.000 1.137 87 Y CB 0.575 39.036 38.460 0.001 0.000 1.172 87 Y HN -0.095 nan 8.280 nan 0.000 0.478 88 A N 2.218 125.112 122.820 0.124 0.000 2.584 88 A HA 0.359 4.679 4.320 0.000 0.000 0.239 88 A C 1.541 179.165 177.584 0.068 0.000 1.043 88 A CA 1.062 53.141 52.037 0.070 0.000 0.756 88 A CB -0.905 18.126 19.000 0.051 0.000 0.963 88 A HN 1.637 nan 8.150 nan 0.000 0.511 89 G N 2.054 110.878 108.800 0.041 0.000 2.212 89 G HA2 -0.267 3.693 3.960 0.000 0.000 0.266 89 G HA3 -0.267 3.693 3.960 0.000 0.000 0.266 89 G C 0.260 175.182 174.900 0.038 0.000 0.978 89 G CA 0.568 45.688 45.100 0.032 0.000 0.632 89 G HN 0.903 nan 8.290 nan 0.000 0.537 90 N N 0.930 119.666 118.700 0.061 0.000 2.508 90 N HA 0.435 5.175 4.740 0.000 0.000 0.285 90 N C -0.367 175.168 175.510 0.042 0.000 1.144 90 N CA -0.532 52.558 53.050 0.066 0.000 0.978 90 N CB 1.072 39.638 38.487 0.132 0.000 1.180 90 N HN 0.348 nan 8.380 nan 0.000 0.484 91 D N 0.284 120.705 120.400 0.034 0.000 2.362 91 D HA -0.009 4.631 4.640 0.000 0.000 0.242 91 D C 1.400 177.711 176.300 0.019 0.000 1.132 91 D CA -0.357 53.654 54.000 0.017 0.000 0.907 91 D CB 1.240 42.050 40.800 0.016 0.000 1.195 91 D HN 0.342 nan 8.370 nan 0.000 0.429 92 V N 1.370 121.281 119.914 -0.005 0.000 2.568 92 V HA -0.222 3.899 4.120 0.000 0.000 0.253 92 V C 2.155 178.253 176.094 0.006 0.000 1.072 92 V CA 1.984 64.273 62.300 -0.019 0.000 1.084 92 V CB -1.302 30.497 31.823 -0.040 0.000 0.676 92 V HN 0.592 nan 8.190 nan 0.000 0.469 93 S N 0.614 116.325 115.700 0.018 0.000 2.507 93 S HA -0.069 4.401 4.470 0.000 0.000 0.235 93 S C 1.848 176.475 174.600 0.045 0.000 0.988 93 S CA 0.923 59.140 58.200 0.027 0.000 0.944 93 S CB -0.638 62.575 63.200 0.022 0.000 0.762 93 S HN 0.714 nan 8.310 nan 0.000 0.526 94 R N 1.409 121.949 120.500 0.066 0.000 2.334 94 R HA 0.358 4.698 4.340 0.000 0.000 0.220 94 R C 0.562 176.984 176.300 0.204 0.000 0.917 94 R CA 0.426 56.587 56.100 0.102 0.000 1.073 94 R CB 0.224 30.578 30.300 0.089 0.000 1.056 94 R HN 0.526 nan 8.270 nan 0.000 0.506 95 G N 1.512 110.395 108.800 0.138 0.000 2.542 95 G HA2 -0.037 3.924 3.960 0.000 0.000 0.391 95 G HA3 -0.037 3.924 3.960 0.000 0.000 0.391 95 G C -1.420 173.441 174.900 -0.066 0.000 1.551 95 G CA -1.007 44.158 45.100 0.108 0.000 0.946 95 G HN 0.154 nan 8.290 nan 0.000 0.662 96 Q N 0.405 120.135 119.800 -0.116 0.000 2.522 96 Q HA 0.745 5.085 4.340 0.000 0.000 0.285 96 Q C -1.880 173.982 176.000 -0.230 0.000 0.982 96 Q CA -1.312 54.366 55.803 -0.209 0.000 0.805 96 Q CB 2.423 31.078 28.738 -0.138 0.000 1.457 96 Q HN 1.183 nan 8.270 nan 0.000 0.394 97 L N 2.046 123.072 121.223 -0.328 0.000 2.265 97 L HA 0.596 4.936 4.340 0.000 0.000 0.289 97 L C -0.887 175.818 176.870 -0.275 0.000 1.033 97 L CA 0.346 55.010 54.840 -0.294 0.000 0.814 97 L CB 1.624 43.456 42.059 -0.378 0.000 1.203 97 L HN 0.861 nan 8.230 nan 0.000 0.423 98 T N 2.196 116.540 114.554 -0.351 0.000 2.885 98 T HA 0.773 5.123 4.350 0.000 0.000 0.285 98 T C -0.662 173.755 174.700 -0.473 0.000 1.019 98 T CA -0.756 61.106 62.100 -0.395 0.000 1.010 98 T CB 1.641 70.246 68.868 -0.438 0.000 1.022 98 T HN 0.305 nan 8.240 nan 0.000 0.466 99 V N 3.541 123.298 119.914 -0.261 0.000 2.409 99 V HA 0.708 4.829 4.120 0.000 0.000 0.291 99 V C -0.341 175.708 176.094 -0.075 0.000 1.020 99 V CA -0.662 61.550 62.300 -0.147 0.000 0.848 99 V CB 1.108 32.899 31.823 -0.054 0.000 0.990 99 V HN 1.043 nan 8.190 nan 0.000 0.430 100 N N 2.367 121.068 118.700 0.002 0.000 2.825 100 N HA 0.320 5.060 4.740 0.000 0.000 0.253 100 N C -1.344 174.277 175.510 0.186 0.000 1.426 100 N CA -0.712 52.403 53.050 0.107 0.000 0.851 100 N CB 1.591 40.154 38.487 0.126 0.000 1.470 100 N HN 0.514 nan 8.380 nan 0.000 0.517 101 Y N 0.914 121.264 120.300 0.083 0.000 2.511 101 Y HA 0.449 4.999 4.550 0.000 0.000 0.332 101 Y C -0.630 175.326 175.900 0.094 0.000 1.177 101 Y CA 0.461 58.607 58.100 0.076 0.000 1.422 101 Y CB 0.419 38.910 38.460 0.051 0.000 1.271 101 Y HN 0.177 nan 8.280 nan 0.000 0.550 102 V N 5.981 125.541 119.914 -0.590 0.000 2.709 102 V HA 0.152 4.272 4.120 0.000 0.000 0.308 102 V C -0.299 175.411 176.094 -0.640 0.000 1.062 102 V CA -1.216 60.847 62.300 -0.395 0.000 0.901 102 V CB 2.166 33.883 31.823 -0.177 0.000 1.003 102 V HN 0.846 nan 8.190 nan 0.000 0.425 103 N N 2.294 120.798 118.700 -0.327 0.000 2.466 103 N HA 0.122 4.862 4.740 0.000 0.000 0.211 103 N C 0.009 175.443 175.510 -0.127 0.000 1.256 103 N CA 0.115 53.061 53.050 -0.174 0.000 0.840 103 N CB 0.094 38.574 38.487 -0.012 0.000 1.079 103 N HN 0.747 nan 8.380 nan 0.000 0.466 104 S N -1.910 113.690 115.700 -0.166 0.000 2.615 104 S HA 0.389 4.859 4.470 0.000 0.000 0.268 104 S C -0.773 173.764 174.600 -0.106 0.000 1.146 104 S CA -1.193 56.945 58.200 -0.103 0.000 0.818 104 S CB 1.001 64.154 63.200 -0.079 0.000 1.111 104 S HN 0.114 nan 8.310 nan 0.000 0.465 105 c N 0.000 118.558 118.600 -0.069 0.000 2.653 105 c HA 0.000 4.570 4.570 0.000 0.000 0.325 105 c CA 0.000 56.295 56.329 -0.056 0.000 1.963 105 c CB 0.000 42.488 42.510 -0.037 0.000 2.134 105 c HN 0.000 nan 8.230 nan 0.000 0.568