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 1c1j_1_D DATA FIRST_RESID 1 DATA SEQUENCE HLLQFRKMIK KMTGXKEPVV SYAFYGcYcG SGGRGKPKNA TDRccFVHDc DATA SEQUENCE cYEKVTXXGX cXXXXXDPKW DDYTYSWKNG TIVcGGXDDP cKKEVcEcDK DATA SEQUENCE AAAIcFRDNL KTYKKRYMAY PDXILcSSKS EKc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.304 175.328 -0.040 0.000 0.993 1 H CA 0.000 55.961 56.048 -0.144 0.000 1.023 1 H CB 0.000 29.700 29.762 -0.103 0.000 1.292 2 L N 2.953 124.198 121.223 0.037 0.000 2.275 2 L HA -0.055 4.286 4.340 0.001 0.000 0.215 2 L C 2.344 179.421 176.870 0.347 0.000 1.119 2 L CA 0.805 55.771 54.840 0.209 0.000 0.790 2 L CB -0.010 42.054 42.059 0.008 0.000 0.919 2 L HN 0.504 nan 8.230 nan 0.000 0.443 3 L N -0.810 120.717 121.223 0.508 0.000 2.313 3 L HA -0.145 4.195 4.340 0.001 0.000 0.214 3 L C 2.423 179.387 176.870 0.157 0.000 1.119 3 L CA 0.880 55.866 54.840 0.243 0.000 0.809 3 L CB -0.173 41.936 42.059 0.083 0.000 0.933 3 L HN 0.420 nan 8.230 nan 0.000 0.449 4 Q N -1.151 118.733 119.800 0.140 0.000 2.123 4 Q HA -0.133 4.207 4.340 0.001 0.000 0.196 4 Q C 2.092 178.202 176.000 0.182 0.000 0.958 4 Q CA 0.848 56.694 55.803 0.072 0.000 0.841 4 Q CB -0.085 28.510 28.738 -0.238 0.000 0.915 4 Q HN 0.298 nan 8.270 nan 0.000 0.455 5 F N 2.556 122.552 119.950 0.075 0.000 2.126 5 F HA -0.181 4.346 4.527 0.000 0.000 0.299 5 F C 2.278 178.123 175.800 0.075 0.000 1.096 5 F CA 1.432 59.483 58.000 0.085 0.000 1.255 5 F CB -0.343 38.719 39.000 0.103 0.000 0.997 5 F HN -0.073 nan 8.300 nan 0.000 0.479 6 R N 0.706 121.254 120.500 0.080 0.000 2.105 6 R HA -0.190 4.151 4.340 0.001 0.000 0.239 6 R C 2.223 178.545 176.300 0.038 0.000 1.135 6 R CA 1.755 57.836 56.100 -0.031 0.000 0.967 6 R CB -0.246 30.079 30.300 0.042 0.000 0.861 6 R HN 0.299 nan 8.270 nan 0.000 0.442 7 K N -0.243 120.238 120.400 0.134 0.000 2.103 7 K HA -0.030 4.291 4.320 0.001 0.000 0.204 7 K C 2.227 179.004 176.600 0.295 0.000 1.052 7 K CA 1.482 57.890 56.287 0.202 0.000 0.945 7 K CB -0.026 32.643 32.500 0.282 0.000 0.722 7 K HN 0.190 nan 8.250 nan 0.000 0.443 8 M N 0.359 120.150 119.600 0.318 0.000 2.159 8 M HA -0.169 4.311 4.480 0.001 0.000 0.263 8 M C 2.052 178.535 176.300 0.304 0.000 1.063 8 M CA 1.590 57.141 55.300 0.418 0.000 1.110 8 M CB -0.324 32.415 32.600 0.231 0.000 1.374 8 M HN 0.131 nan 8.290 nan 0.000 0.411 9 I N -0.162 120.466 120.570 0.096 0.000 2.286 9 I HA -0.256 3.914 4.170 0.001 0.000 0.245 9 I C 2.524 178.667 176.117 0.045 0.000 1.104 9 I CA 1.142 62.442 61.300 0.001 0.000 1.397 9 I CB -0.355 37.499 38.000 -0.243 0.000 1.072 9 I HN 0.244 nan 8.210 nan 0.000 0.417 10 K N 1.356 121.784 120.400 0.048 0.000 2.057 10 K HA -0.244 4.076 4.320 0.001 0.000 0.207 10 K C 2.165 178.780 176.600 0.024 0.000 1.049 10 K CA 1.607 57.916 56.287 0.038 0.000 0.931 10 K CB 0.043 32.562 32.500 0.033 0.000 0.714 10 K HN 0.027 nan 8.250 nan 0.000 0.440 11 K N -0.138 120.287 120.400 0.042 0.000 2.025 11 K HA -0.033 4.288 4.320 0.001 0.000 0.207 11 K C 2.098 178.678 176.600 -0.033 0.000 1.049 11 K CA 1.636 57.868 56.287 -0.091 0.000 0.933 11 K CB 0.085 32.406 32.500 -0.297 0.000 0.714 11 K HN 0.123 nan 8.250 nan 0.000 0.438 12 M N -0.708 118.979 119.600 0.146 0.000 2.200 12 M HA -0.079 4.402 4.480 0.001 0.000 0.265 12 M C 2.008 178.366 176.300 0.098 0.000 1.066 12 M CA 1.352 56.754 55.300 0.170 0.000 1.127 12 M CB -0.256 32.497 32.600 0.256 0.000 1.379 12 M HN 0.138 nan 8.290 nan 0.000 0.420 13 T N -0.281 114.324 114.554 0.084 0.000 3.039 13 T HA 0.317 4.667 4.350 0.001 0.000 0.250 13 T C 0.783 175.501 174.700 0.031 0.000 1.052 13 T CA 1.128 63.271 62.100 0.072 0.000 1.125 13 T CB 0.158 69.090 68.868 0.107 0.000 0.908 13 T HN 0.668 nan 8.240 nan 0.000 0.473 17 E N 2.744 122.941 120.200 -0.004 0.000 2.104 17 E HA 0.166 4.517 4.350 0.001 0.000 0.278 17 E C -2.110 174.514 176.600 0.041 0.000 1.127 17 E CA -2.221 54.191 56.400 0.019 0.000 0.897 17 E CB 0.803 30.514 29.700 0.017 0.000 1.043 17 E HN 0.164 nan 8.360 nan 0.000 0.410 18 P HA -0.213 nan 4.420 nan 0.000 0.216 18 P C 1.157 178.488 177.300 0.052 0.000 1.153 18 P CA 0.849 63.995 63.100 0.076 0.000 0.858 18 P CB 0.185 31.861 31.700 -0.039 0.000 0.789 19 V N -0.991 118.953 119.914 0.049 0.000 2.568 19 V HA -0.177 3.943 4.120 0.001 0.000 0.253 19 V C 2.277 178.479 176.094 0.181 0.000 1.072 19 V CA 1.638 63.985 62.300 0.079 0.000 1.084 19 V CB -0.847 31.038 31.823 0.103 0.000 0.676 19 V HN 0.001 nan 8.190 nan 0.000 0.469 20 V N -0.996 119.003 119.914 0.142 0.000 2.490 20 V HA -0.037 4.083 4.120 0.001 0.000 0.238 20 V C 2.226 178.410 176.094 0.149 0.000 1.056 20 V CA 1.696 64.096 62.300 0.166 0.000 1.075 20 V CB -0.123 31.750 31.823 0.083 0.000 0.746 20 V HN 0.536 nan 8.190 nan 0.000 0.479 21 S N -1.369 114.341 115.700 0.016 0.000 2.496 21 S HA 0.041 4.511 4.470 0.001 0.000 0.224 21 S C 1.489 175.918 174.600 -0.286 0.000 0.996 21 S CA 0.978 59.103 58.200 -0.125 0.000 0.927 21 S CB -0.149 62.790 63.200 -0.435 0.000 0.774 21 S HN 0.675 nan 8.310 nan 0.000 0.524 22 Y N -0.116 120.193 120.300 0.015 0.000 2.494 22 Y HA 0.434 4.984 4.550 0.000 0.000 0.271 22 Y C 2.325 178.160 175.900 -0.109 0.000 1.113 22 Y CA -0.011 58.014 58.100 -0.126 0.000 1.240 22 Y CB -0.232 37.951 38.460 -0.461 0.000 1.268 22 Y HN 0.199 nan 8.280 nan 0.000 0.510 23 A N 0.203 122.988 122.820 -0.057 0.000 2.032 23 A HA -0.158 4.163 4.320 0.001 0.000 0.221 23 A C 0.897 178.099 177.584 -0.636 0.000 1.165 23 A CA 1.778 53.560 52.037 -0.425 0.000 0.645 23 A CB -0.913 17.655 19.000 -0.719 0.000 0.807 23 A HN 0.478 nan 8.150 nan 0.000 0.453 24 F N -3.549 116.486 119.950 0.142 0.000 2.791 24 F HA 0.310 4.837 4.527 0.000 0.000 0.316 24 F C 0.166 176.066 175.800 0.167 0.000 1.134 24 F CA -1.131 56.951 58.000 0.135 0.000 1.222 24 F CB -0.247 38.810 39.000 0.095 0.000 1.034 24 F HN 0.169 nan 8.300 nan 0.000 0.516 25 Y N 1.520 121.918 120.300 0.164 0.000 2.346 25 Y HA 0.464 5.014 4.550 0.000 0.000 0.330 25 Y C 1.367 177.313 175.900 0.076 0.000 1.178 25 Y CA 0.791 58.953 58.100 0.103 0.000 1.331 25 Y CB 0.405 38.878 38.460 0.021 0.000 1.253 25 Y HN 0.373 nan 8.280 nan 0.000 0.529 26 G N 2.667 111.367 108.800 -0.167 0.000 2.634 26 G HA2 -0.372 3.588 3.960 0.001 0.000 0.309 26 G HA3 -0.372 3.588 3.960 0.001 0.000 0.309 26 G C 0.740 175.558 174.900 -0.138 0.000 1.265 26 G CA 0.430 45.359 45.100 -0.285 0.000 0.998 26 G HN 0.857 nan 8.290 nan 0.000 0.551 27 c N -2.026 116.513 118.600 -0.101 0.000 3.364 27 c HA 0.515 5.085 4.570 0.001 0.000 0.340 27 c C 1.805 175.766 174.090 -0.216 0.000 1.336 27 c CA 0.843 57.103 56.329 -0.116 0.000 1.778 27 c CB -0.435 41.973 42.510 -0.170 0.000 2.398 27 c HN 0.512 nan 8.230 nan 0.000 0.667 28 Y N -0.646 119.714 120.300 0.101 0.000 2.426 28 Y HA 0.281 4.831 4.550 0.000 0.000 0.249 28 Y C 1.324 177.316 175.900 0.154 0.000 1.103 28 Y CA -0.290 57.899 58.100 0.147 0.000 1.256 28 Y CB 0.071 38.656 38.460 0.209 0.000 1.208 28 Y HN 0.143 nan 8.280 nan 0.000 0.519 29 c N 1.590 120.356 118.600 0.277 0.000 2.585 29 c HA 0.571 5.142 4.570 0.001 0.000 0.406 29 c C 1.351 175.523 174.090 0.136 0.000 1.312 29 c CA 0.447 56.917 56.329 0.235 0.000 1.924 29 c CB -0.494 42.176 42.510 0.268 0.000 2.578 29 c HN 0.883 nan 8.230 nan 0.000 0.580 30 G N 3.505 112.362 108.800 0.095 0.000 2.512 30 G HA2 -0.097 3.864 3.960 0.001 0.000 0.240 30 G HA3 -0.097 3.864 3.960 0.001 0.000 0.240 30 G C 0.687 175.625 174.900 0.064 0.000 1.246 30 G CA 0.405 45.518 45.100 0.022 0.000 0.919 30 G HN 1.831 nan 8.290 nan 0.000 0.577 31 S N -1.286 114.443 115.700 0.050 0.000 3.209 31 S HA -0.067 4.404 4.470 0.001 0.000 0.538 31 S C 2.171 176.822 174.600 0.085 0.000 0.915 31 S CA 3.202 61.445 58.200 0.073 0.000 3.391 31 S CB -1.204 62.039 63.200 0.072 0.000 2.357 31 S HN 2.724 nan 8.310 nan 0.000 0.541 32 G N 0.180 109.024 108.800 0.073 0.000 2.542 32 G HA2 0.644 4.605 3.960 0.001 0.000 0.208 32 G HA3 0.644 4.605 3.960 0.001 0.000 0.208 32 G C 0.268 175.217 174.900 0.081 0.000 1.976 32 G CA 0.298 45.453 45.100 0.093 0.000 0.722 32 G HN 1.930 nan 8.290 nan 0.000 0.798 33 G N -0.564 108.198 108.800 -0.063 0.000 2.384 33 G HA2 0.541 4.501 3.960 0.001 0.000 0.300 33 G HA3 0.541 4.501 3.960 0.001 0.000 0.300 33 G C -1.783 172.784 174.900 -0.554 0.000 1.582 33 G CA -0.520 44.247 45.100 -0.555 0.000 0.875 33 G HN 0.993 nan 8.290 nan 0.000 0.628 34 R N 0.627 120.636 120.500 -0.820 0.000 2.561 34 R HA 0.802 5.142 4.340 0.001 0.000 0.266 34 R C 0.475 176.647 176.300 -0.214 0.000 1.091 34 R CA 0.021 55.938 56.100 -0.305 0.000 0.927 34 R CB 1.186 31.406 30.300 -0.132 0.000 1.240 34 R HN 2.659 nan 8.270 nan 0.000 0.449 35 G N 2.247 111.053 108.800 0.010 0.000 2.499 35 G HA2 -0.262 3.699 3.960 0.001 0.000 0.232 35 G HA3 -0.262 3.699 3.960 0.001 0.000 0.232 35 G C -1.259 173.722 174.900 0.135 0.000 1.251 35 G CA -0.060 45.071 45.100 0.052 0.000 0.917 35 G HN 0.718 nan 8.290 nan 0.000 0.580 36 K N 1.557 121.990 120.400 0.054 0.000 2.182 36 K HA 0.599 4.920 4.320 0.001 0.000 0.262 36 K C -2.439 174.154 176.600 -0.012 0.000 0.957 36 K CA -1.833 54.443 56.287 -0.019 0.000 0.842 36 K CB 1.728 34.187 32.500 -0.069 0.000 1.099 36 K HN 0.283 nan 8.250 nan 0.000 0.438 37 P HA -0.054 nan 4.420 nan 0.000 0.261 37 P C -0.187 177.031 177.300 -0.137 0.000 1.183 37 P CA 0.059 63.132 63.100 -0.046 0.000 0.761 37 P CB 0.719 32.325 31.700 -0.158 0.000 0.785 38 K N 2.831 123.087 120.400 -0.238 0.000 2.032 38 K HA -0.103 4.218 4.320 0.001 0.000 0.209 38 K C 1.115 177.484 176.600 -0.385 0.000 1.048 38 K CA 1.738 57.730 56.287 -0.491 0.000 0.927 38 K CB -0.195 31.692 32.500 -1.022 0.000 0.712 38 K HN 0.709 nan 8.250 nan 0.000 0.441 39 N N -3.643 114.915 118.700 -0.237 0.000 3.344 39 N HA 0.229 4.969 4.740 0.001 0.000 0.296 39 N C 0.485 176.007 175.510 0.021 0.000 1.571 39 N CA 0.100 53.110 53.050 -0.067 0.000 0.844 39 N CB 0.237 38.733 38.487 0.016 0.000 1.718 39 N HN -0.117 nan 8.380 nan 0.000 0.589 40 A N -0.093 122.764 122.820 0.063 0.000 1.948 40 A HA -0.122 4.198 4.320 0.001 0.000 0.220 40 A C 1.774 179.422 177.584 0.107 0.000 1.177 40 A CA 2.678 54.761 52.037 0.076 0.000 0.636 40 A CB -1.518 17.534 19.000 0.086 0.000 0.815 40 A HN 0.772 nan 8.150 nan 0.000 0.449 41 T N -0.643 113.984 114.554 0.122 0.000 2.904 41 T HA -0.087 4.263 4.350 0.001 0.000 0.267 41 T C 1.648 176.455 174.700 0.179 0.000 1.059 41 T CA 1.324 63.506 62.100 0.137 0.000 1.137 41 T CB -0.297 68.507 68.868 -0.106 0.000 0.879 41 T HN 0.510 nan 8.240 nan 0.000 0.467 42 D N 0.932 121.436 120.400 0.174 0.000 2.224 42 D HA -0.031 4.609 4.640 0.001 0.000 0.205 42 D C 2.210 178.634 176.300 0.208 0.000 0.965 42 D CA 0.637 54.771 54.000 0.224 0.000 0.852 42 D CB -0.078 40.788 40.800 0.110 0.000 0.947 42 D HN 0.254 nan 8.370 nan 0.000 0.494 43 R N -0.693 119.889 120.500 0.136 0.000 2.148 43 R HA -0.011 4.329 4.340 0.001 0.000 0.223 43 R C 2.186 178.576 176.300 0.149 0.000 1.088 43 R CA 0.971 57.148 56.100 0.128 0.000 0.985 43 R CB -0.335 30.002 30.300 0.061 0.000 0.880 43 R HN 0.167 nan 8.270 nan 0.000 0.451 44 c N -0.526 118.149 118.600 0.125 0.000 2.425 44 c HA -0.102 4.469 4.570 0.001 0.000 0.277 44 c C 2.714 176.817 174.090 0.022 0.000 1.280 44 c CA 0.412 56.747 56.329 0.011 0.000 1.744 44 c CB -0.883 41.599 42.510 -0.048 0.000 1.989 44 c HN 0.676 nan 8.230 nan 0.000 0.491 45 c N -0.290 118.432 118.600 0.204 0.000 2.457 45 c HA -0.049 4.522 4.570 0.001 0.000 0.278 45 c C 2.412 176.610 174.090 0.179 0.000 1.309 45 c CA 0.571 57.045 56.329 0.243 0.000 1.735 45 c CB -1.617 41.108 42.510 0.360 0.000 1.992 45 c HN 0.706 nan 8.230 nan 0.000 0.493 46 F N 1.877 121.806 119.950 -0.034 0.000 2.102 46 F HA -0.176 4.352 4.527 0.002 0.000 0.298 46 F C 2.179 177.848 175.800 -0.218 0.000 1.105 46 F CA 1.967 59.765 58.000 -0.337 0.000 1.239 46 F CB -0.245 38.424 39.000 -0.551 0.000 0.991 46 F HN 0.029 nan 8.300 nan 0.000 0.474 47 V N 0.552 120.269 119.914 -0.327 0.000 2.295 47 V HA -0.340 3.780 4.120 0.001 0.000 0.246 47 V C 2.533 178.423 176.094 -0.340 0.000 1.049 47 V CA 2.313 64.377 62.300 -0.393 0.000 1.024 47 V CB -1.250 30.461 31.823 -0.186 0.000 0.648 47 V HN 0.537 nan 8.190 nan 0.000 0.447 48 H N 0.176 119.043 119.070 -0.338 0.000 2.422 48 H HA -0.201 4.355 4.556 0.000 0.000 0.298 48 H C 2.025 177.064 175.328 -0.481 0.000 1.098 48 H CA 2.016 57.809 56.048 -0.426 0.000 1.315 48 H CB 0.030 29.549 29.762 -0.405 0.000 1.382 48 H HN 0.418 nan 8.280 nan 0.000 0.523 49 D N -0.288 119.943 120.400 -0.282 0.000 2.123 49 D HA -0.094 4.546 4.640 0.001 0.000 0.200 49 D C 2.491 178.627 176.300 -0.275 0.000 0.976 49 D CA 0.842 54.703 54.000 -0.232 0.000 0.831 49 D CB -0.602 40.171 40.800 -0.046 0.000 0.974 49 D HN 0.349 nan 8.370 nan 0.000 0.469 50 c N 0.039 118.389 118.600 -0.416 0.000 2.435 50 c HA -0.092 4.478 4.570 0.001 0.000 0.279 50 c C 2.978 176.913 174.090 -0.258 0.000 1.321 50 c CA -0.084 56.024 56.329 -0.369 0.000 1.752 50 c CB -0.896 41.300 42.510 -0.524 0.000 1.959 50 c HN 0.474 nan 8.230 nan 0.000 0.500 51 c N -0.194 118.228 118.600 -0.297 0.000 2.462 51 c HA -0.120 4.451 4.570 0.001 0.000 0.278 51 c C 2.571 176.594 174.090 -0.110 0.000 1.253 51 c CA 0.973 57.161 56.329 -0.235 0.000 1.713 51 c CB -1.445 40.866 42.510 -0.333 0.000 2.049 51 c HN 0.651 nan 8.230 nan 0.000 0.477 52 Y N 0.985 121.067 120.300 -0.363 0.000 2.384 52 Y HA -0.076 4.474 4.550 0.001 0.000 0.289 52 Y C 2.338 178.123 175.900 -0.192 0.000 1.152 52 Y CA 1.653 59.577 58.100 -0.293 0.000 1.258 52 Y CB -0.846 37.434 38.460 -0.300 0.000 0.979 52 Y HN 0.445 nan 8.280 nan 0.000 0.549 53 E N -0.025 120.163 120.200 -0.020 0.000 2.208 53 E HA -0.109 4.242 4.350 0.001 0.000 0.193 53 E C 1.954 178.520 176.600 -0.057 0.000 0.988 53 E CA 0.884 57.259 56.400 -0.040 0.000 0.828 53 E CB 0.066 29.730 29.700 -0.060 0.000 0.763 53 E HN 0.191 nan 8.360 nan 0.000 0.478 54 K N -0.846 119.510 120.400 -0.074 0.000 2.186 54 K HA 0.097 4.417 4.320 0.001 0.000 0.202 54 K C -0.092 176.461 176.600 -0.078 0.000 1.052 54 K CA 0.123 56.364 56.287 -0.076 0.000 0.965 54 K CB 0.307 32.755 32.500 -0.087 0.000 0.746 54 K HN -0.095 nan 8.250 nan 0.000 0.457 55 V N 2.371 122.227 119.914 -0.097 0.000 2.509 55 V HA -0.056 4.065 4.120 0.001 0.000 0.297 55 V C 0.467 176.505 176.094 -0.093 0.000 1.014 55 V CA 0.554 62.785 62.300 -0.114 0.000 1.127 55 V CB 0.658 32.373 31.823 -0.181 0.000 0.925 55 V HN 0.255 nan 8.190 nan 0.000 0.480 68 P HA -0.095 nan 4.420 nan 0.000 0.222 68 P C 1.147 178.017 177.300 -0.718 0.000 1.147 68 P CA 0.723 63.390 63.100 -0.722 0.000 0.790 68 P CB 0.786 31.669 31.700 -1.362 0.000 0.780 69 K N -1.087 118.910 120.400 -0.671 0.000 2.067 69 K HA -0.024 4.296 4.320 0.001 0.000 0.203 69 K C 1.439 177.363 176.600 -1.128 0.000 1.048 69 K CA 1.206 56.930 56.287 -0.938 0.000 0.954 69 K CB -0.159 31.569 32.500 -1.286 0.000 0.737 69 K HN 0.140 nan 8.250 nan 0.000 0.444 70 W N 0.682 121.827 121.300 -0.259 0.000 3.127 70 W HA 0.235 4.896 4.660 0.001 0.000 0.344 70 W C -0.427 176.042 176.519 -0.083 0.000 1.151 70 W CA -0.938 56.226 57.345 -0.303 0.000 1.765 70 W CB 0.558 29.929 29.460 -0.149 0.000 1.085 70 W HN -0.177 nan 8.180 nan 0.000 0.596 71 D N 1.287 121.714 120.400 0.044 0.000 2.277 71 D HA 0.069 4.710 4.640 0.001 0.000 0.249 71 D C -0.316 176.026 176.300 0.069 0.000 1.134 71 D CA 0.186 54.233 54.000 0.078 0.000 0.863 71 D CB 0.870 41.685 40.800 0.024 0.000 1.143 71 D HN -0.215 nan 8.370 nan 0.000 0.458 72 D N 1.653 122.105 120.400 0.088 0.000 2.351 72 D HA 0.108 4.749 4.640 0.001 0.000 0.251 72 D C -0.004 176.302 176.300 0.011 0.000 1.137 72 D CA 0.048 54.042 54.000 -0.010 0.000 0.879 72 D CB 0.550 41.360 40.800 0.016 0.000 1.181 72 D HN 0.315 nan 8.370 nan 0.000 0.448 73 Y N -1.100 119.263 120.300 0.106 0.000 2.654 73 Y HA 0.631 5.182 4.550 0.001 0.000 0.327 73 Y C 0.167 176.159 175.900 0.153 0.000 1.122 73 Y CA -1.435 56.717 58.100 0.086 0.000 1.227 73 Y CB 0.325 38.809 38.460 0.039 0.000 1.370 73 Y HN 0.108 nan 8.280 nan 0.000 0.528 74 T N 1.107 115.945 114.554 0.473 0.000 2.807 74 T HA 0.685 5.035 4.350 0.001 0.000 0.279 74 T C -1.527 173.404 174.700 0.385 0.000 0.993 74 T CA -0.337 61.974 62.100 0.351 0.000 0.970 74 T CB 0.228 69.186 68.868 0.150 0.000 0.950 74 T HN 0.912 nan 8.240 nan 0.000 0.441 75 Y N 0.726 121.118 120.300 0.154 0.000 2.655 75 Y HA 0.824 5.374 4.550 0.001 0.000 0.336 75 Y C -1.224 174.686 175.900 0.016 0.000 1.154 75 Y CA -1.474 56.648 58.100 0.035 0.000 1.055 75 Y CB 0.901 39.367 38.460 0.010 0.000 1.295 75 Y HN 0.690 nan 8.280 nan 0.000 0.465 76 S N -0.786 114.754 115.700 -0.266 0.000 2.540 76 S HA 0.246 4.716 4.470 0.001 0.000 0.275 76 S C -1.526 172.988 174.600 -0.142 0.000 1.123 76 S CA -0.779 57.266 58.200 -0.259 0.000 0.907 76 S CB 1.210 64.347 63.200 -0.106 0.000 1.081 76 S HN 0.838 nan 8.310 nan 0.000 0.476 77 W N 2.354 123.631 121.300 -0.039 0.000 3.387 77 W HA 0.244 4.904 4.660 0.001 0.000 0.403 77 W C 0.949 177.483 176.519 0.024 0.000 1.073 77 W CA -0.382 56.990 57.345 0.045 0.000 1.866 77 W CB 0.237 29.729 29.460 0.054 0.000 0.981 77 W HN 0.502 nan 8.180 nan 0.000 0.802 78 K N 2.509 123.000 120.400 0.152 0.000 2.402 78 K HA -0.183 4.138 4.320 0.001 0.000 0.279 78 K C 0.706 177.378 176.600 0.121 0.000 1.082 78 K CA 0.572 56.924 56.287 0.109 0.000 1.080 78 K CB -0.473 32.053 32.500 0.044 0.000 0.899 78 K HN 0.294 nan 8.250 nan 0.000 0.469 79 N N 3.370 122.150 118.700 0.133 0.000 2.814 79 N HA -0.154 4.587 4.740 0.001 0.000 0.247 79 N C 0.380 175.992 175.510 0.170 0.000 1.089 79 N CA 0.812 53.933 53.050 0.118 0.000 0.682 79 N CB -1.178 37.354 38.487 0.076 0.000 0.970 79 N HN 1.060 nan 8.380 nan 0.000 0.554 80 G N -0.965 107.988 108.800 0.255 0.000 2.186 80 G HA2 -0.334 3.627 3.960 0.001 0.000 0.266 80 G HA3 -0.334 3.627 3.960 0.001 0.000 0.266 80 G C 0.117 175.329 174.900 0.519 0.000 0.982 80 G CA 1.375 46.674 45.100 0.332 0.000 0.670 80 G HN 0.747 nan 8.290 nan 0.000 0.533 81 T N -0.176 114.606 114.554 0.379 0.000 2.893 81 T HA 0.648 4.998 4.350 0.001 0.000 0.291 81 T C 0.108 174.693 174.700 -0.191 0.000 1.028 81 T CA -0.753 61.416 62.100 0.116 0.000 0.995 81 T CB 2.315 71.210 68.868 0.044 0.000 1.051 81 T HN 0.266 nan 8.240 nan 0.000 0.470 82 I N 2.070 122.316 120.570 -0.540 0.000 2.496 82 I HA 0.238 4.408 4.170 0.001 0.000 0.285 82 I C -0.279 175.688 176.117 -0.251 0.000 1.080 82 I CA -0.174 60.752 61.300 -0.622 0.000 1.404 82 I CB 0.707 38.325 38.000 -0.636 0.000 1.403 82 I HN 0.325 nan 8.210 nan 0.000 0.539 83 V N 6.424 126.246 119.914 -0.152 0.000 2.304 83 V HA 0.206 4.327 4.120 0.001 0.000 0.278 83 V C -0.203 175.869 176.094 -0.036 0.000 1.018 83 V CA -0.717 61.535 62.300 -0.081 0.000 0.814 83 V CB 0.895 32.687 31.823 -0.053 0.000 1.021 83 V HN 0.807 nan 8.190 nan 0.000 0.440 84 c N 4.517 123.080 118.600 -0.062 0.000 2.632 84 c HA 0.702 5.272 4.570 0.001 0.000 0.415 84 c C 1.317 175.387 174.090 -0.033 0.000 1.332 84 c CA 0.399 56.694 56.329 -0.056 0.000 1.874 84 c CB -0.373 42.041 42.510 -0.158 0.000 2.596 84 c HN 1.071 nan 8.230 nan 0.000 0.590 85 G N 1.160 109.964 108.800 0.007 0.000 3.243 85 G HA2 0.853 4.814 3.960 0.001 0.000 0.248 85 G HA3 0.853 4.814 3.960 0.001 0.000 0.248 85 G C -0.239 174.672 174.900 0.019 0.000 1.267 85 G CA 0.208 45.311 45.100 0.005 0.000 0.906 85 G HN 1.591 nan 8.290 nan 0.000 0.592 89 D N 1.876 122.279 120.400 0.005 0.000 2.280 89 D HA 0.190 4.830 4.640 0.001 0.000 0.243 89 D C -1.616 174.676 176.300 -0.012 0.000 1.129 89 D CA -1.581 52.419 54.000 -0.000 0.000 0.848 89 D CB 2.397 43.204 40.800 0.011 0.000 1.107 89 D HN -0.077 nan 8.370 nan 0.000 0.471 90 P HA -0.004 nan 4.420 nan 0.000 0.221 90 P C 1.661 178.932 177.300 -0.050 0.000 1.155 90 P CA 0.160 63.238 63.100 -0.038 0.000 0.812 90 P CB 0.225 31.903 31.700 -0.036 0.000 0.801 91 c N 0.259 118.833 118.600 -0.043 0.000 2.432 91 c HA -0.065 4.506 4.570 0.001 0.000 0.277 91 c C 2.495 176.547 174.090 -0.064 0.000 1.249 91 c CA 1.292 57.587 56.329 -0.057 0.000 1.725 91 c CB -1.483 40.998 42.510 -0.047 0.000 2.028 91 c HN 0.084 nan 8.230 nan 0.000 0.477 92 K N 0.497 120.878 120.400 -0.030 0.000 2.097 92 K HA -0.139 4.181 4.320 0.001 0.000 0.205 92 K C 2.179 178.753 176.600 -0.042 0.000 1.050 92 K CA 1.503 57.793 56.287 0.005 0.000 0.938 92 K CB -0.197 32.344 32.500 0.068 0.000 0.718 92 K HN 0.500 nan 8.250 nan 0.000 0.442 93 K N 1.159 121.523 120.400 -0.060 0.000 2.097 93 K HA -0.172 4.149 4.320 0.001 0.000 0.206 93 K C 1.870 178.374 176.600 -0.161 0.000 1.049 93 K CA 1.423 57.644 56.287 -0.110 0.000 0.933 93 K CB 0.102 32.558 32.500 -0.074 0.000 0.717 93 K HN 0.121 nan 8.250 nan 0.000 0.442 94 E N -0.051 120.070 120.200 -0.131 0.000 2.031 94 E HA -0.185 4.165 4.350 0.001 0.000 0.193 94 E C 1.970 178.461 176.600 -0.182 0.000 0.994 94 E CA 1.641 57.956 56.400 -0.142 0.000 0.800 94 E CB -0.062 29.567 29.700 -0.118 0.000 0.752 94 E HN 0.309 nan 8.360 nan 0.000 0.447 95 V N 0.152 119.952 119.914 -0.190 0.000 2.490 95 V HA -0.215 3.905 4.120 0.001 0.000 0.250 95 V C 2.315 178.239 176.094 -0.284 0.000 1.061 95 V CA 2.045 64.217 62.300 -0.213 0.000 1.064 95 V CB -0.487 31.184 31.823 -0.253 0.000 0.670 95 V HN 0.495 nan 8.190 nan 0.000 0.461 96 c N 0.787 119.090 118.600 -0.495 0.000 2.425 96 c HA -0.069 4.501 4.570 0.001 0.000 0.277 96 c C 2.733 176.506 174.090 -0.530 0.000 1.280 96 c CA 1.428 57.186 56.329 -0.953 0.000 1.744 96 c CB -1.261 40.636 42.510 -1.022 0.000 1.989 96 c HN 0.715 nan 8.230 nan 0.000 0.491 97 E N -0.150 119.844 120.200 -0.343 0.000 2.204 97 E HA -0.128 4.222 4.350 0.001 0.000 0.194 97 E C 2.236 178.695 176.600 -0.236 0.000 0.989 97 E CA 1.241 57.491 56.400 -0.251 0.000 0.824 97 E CB -0.498 29.088 29.700 -0.190 0.000 0.756 97 E HN 0.767 nan 8.360 nan 0.000 0.477 98 c N 1.249 119.701 118.600 -0.246 0.000 2.462 98 c HA -0.114 4.456 4.570 0.001 0.000 0.278 98 c C 2.276 176.200 174.090 -0.276 0.000 1.253 98 c CA 0.646 56.808 56.329 -0.277 0.000 1.713 98 c CB -0.743 41.603 42.510 -0.273 0.000 2.049 98 c HN 0.393 nan 8.230 nan 0.000 0.477 99 D N 0.709 120.931 120.400 -0.298 0.000 2.123 99 D HA -0.148 4.492 4.640 0.001 0.000 0.196 99 D C 2.174 178.387 176.300 -0.145 0.000 0.992 99 D CA 1.088 54.851 54.000 -0.394 0.000 0.833 99 D CB -0.529 40.118 40.800 -0.255 0.000 0.954 99 D HN 0.503 nan 8.370 nan 0.000 0.455 100 K N 0.727 121.008 120.400 -0.198 0.000 2.057 100 K HA -0.101 4.219 4.320 0.001 0.000 0.207 100 K C 1.931 178.452 176.600 -0.131 0.000 1.049 100 K CA 1.296 57.482 56.287 -0.168 0.000 0.931 100 K CB -0.062 32.304 32.500 -0.223 0.000 0.714 100 K HN 0.062 nan 8.250 nan 0.000 0.440 101 A N 0.987 123.715 122.820 -0.152 0.000 1.930 101 A HA -0.028 4.293 4.320 0.001 0.000 0.217 101 A C 2.312 179.784 177.584 -0.187 0.000 1.175 101 A CA 1.674 53.621 52.037 -0.150 0.000 0.627 101 A CB -0.573 18.334 19.000 -0.156 0.000 0.815 101 A HN 0.471 nan 8.150 nan 0.000 0.443 102 A N 0.009 122.704 122.820 -0.208 0.000 1.873 102 A HA 0.184 4.504 4.320 0.001 0.000 0.215 102 A C 2.517 179.713 177.584 -0.647 0.000 1.186 102 A CA 2.018 53.790 52.037 -0.442 0.000 0.616 102 A CB -1.077 17.745 19.000 -0.297 0.000 0.823 102 A HN 1.042 nan 8.150 nan 0.000 0.442 103 A N -0.258 122.452 122.820 -0.184 0.000 1.908 103 A HA -0.111 4.210 4.320 0.001 0.000 0.218 103 A C 2.142 179.701 177.584 -0.043 0.000 1.181 103 A CA 1.606 53.617 52.037 -0.044 0.000 0.627 103 A CB -0.593 18.478 19.000 0.118 0.000 0.818 103 A HN 0.497 nan 8.150 nan 0.000 0.445 104 I N -1.197 119.332 120.570 -0.069 0.000 2.202 104 I HA -0.290 3.880 4.170 0.001 0.000 0.242 104 I C 2.678 178.765 176.117 -0.050 0.000 1.091 104 I CA 1.249 62.531 61.300 -0.031 0.000 1.368 104 I CB -0.306 37.667 38.000 -0.046 0.000 1.058 104 I HN 0.542 nan 8.210 nan 0.000 0.410 105 c N 0.719 119.230 118.600 -0.150 0.000 2.401 105 c HA -0.245 4.326 4.570 0.001 0.000 0.276 105 c C 2.795 176.874 174.090 -0.019 0.000 1.233 105 c CA 0.890 57.137 56.329 -0.136 0.000 1.753 105 c CB -1.136 41.218 42.510 -0.260 0.000 2.029 105 c HN 0.443 nan 8.230 nan 0.000 0.478 106 F N 1.017 120.925 119.950 -0.069 0.000 2.134 106 F HA -0.039 4.488 4.527 0.000 0.000 0.299 106 F C 2.617 178.412 175.800 -0.008 0.000 1.097 106 F CA 1.694 59.634 58.000 -0.101 0.000 1.264 106 F CB -1.190 37.583 39.000 -0.378 0.000 1.001 106 F HN 0.284 nan 8.300 nan 0.000 0.479 107 R N 0.517 121.124 120.500 0.178 0.000 2.073 107 R HA -0.158 4.183 4.340 0.001 0.000 0.234 107 R C 1.647 178.010 176.300 0.104 0.000 1.134 107 R CA 1.905 58.082 56.100 0.127 0.000 0.952 107 R CB -0.391 29.970 30.300 0.102 0.000 0.850 107 R HN 0.143 nan 8.270 nan 0.000 0.433 108 D N 0.016 120.467 120.400 0.084 0.000 2.264 108 D HA -0.084 4.556 4.640 0.001 0.000 0.208 108 D C 0.779 177.130 176.300 0.086 0.000 0.966 108 D CA 0.887 54.928 54.000 0.069 0.000 0.864 108 D CB -0.110 40.716 40.800 0.044 0.000 0.933 108 D HN 0.300 nan 8.370 nan 0.000 0.499 109 N N 0.210 118.982 118.700 0.120 0.000 2.203 109 N HA -0.002 4.738 4.740 0.001 0.000 0.207 109 N C 1.438 177.051 175.510 0.172 0.000 1.130 109 N CA -0.204 52.928 53.050 0.137 0.000 0.861 109 N CB 0.771 39.346 38.487 0.148 0.000 1.005 109 N HN 0.031 nan 8.380 nan 0.000 0.507 110 L N 2.625 123.947 121.223 0.165 0.000 2.137 110 L HA -0.206 4.135 4.340 0.001 0.000 0.213 110 L C 2.237 179.197 176.870 0.149 0.000 1.085 110 L CA 1.831 56.765 54.840 0.158 0.000 0.760 110 L CB -0.522 41.594 42.059 0.095 0.000 0.893 110 L HN 0.250 nan 8.230 nan 0.000 0.434 111 K N -1.776 118.698 120.400 0.122 0.000 2.211 111 K HA -0.078 4.242 4.320 0.001 0.000 0.203 111 K C 1.336 178.016 176.600 0.133 0.000 1.050 111 K CA 1.519 57.870 56.287 0.107 0.000 0.945 111 K CB -0.684 31.864 32.500 0.080 0.000 0.732 111 K HN 0.420 nan 8.250 nan 0.000 0.451 112 T N -2.210 112.440 114.554 0.160 0.000 3.186 112 T HA 0.063 4.413 4.350 0.001 0.000 0.257 112 T C -0.384 174.456 174.700 0.235 0.000 1.029 112 T CA -0.874 61.327 62.100 0.168 0.000 0.916 112 T CB -0.457 68.495 68.868 0.139 0.000 1.041 112 T HN 0.273 nan 8.240 nan 0.000 0.562 113 Y N 2.932 123.307 120.300 0.125 0.000 2.496 113 Y HA 0.466 5.017 4.550 0.001 0.000 0.334 113 Y C -0.266 175.756 175.900 0.203 0.000 1.080 113 Y CA -0.796 57.400 58.100 0.159 0.000 1.355 113 Y CB 0.402 38.890 38.460 0.047 0.000 1.193 113 Y HN 0.011 nan 8.280 nan 0.000 0.523 114 K N 5.867 126.325 120.400 0.096 0.000 2.235 114 K HA 0.228 4.548 4.320 0.001 0.000 0.266 114 K C 0.630 177.141 176.600 -0.148 0.000 0.980 114 K CA -0.656 55.630 56.287 -0.002 0.000 0.849 114 K CB 1.568 33.979 32.500 -0.148 0.000 1.098 114 K HN 0.614 nan 8.250 nan 0.000 0.445 115 K N 2.618 123.015 120.400 -0.005 0.000 2.362 115 K HA -0.133 4.187 4.320 0.001 0.000 0.200 115 K C 1.256 177.787 176.600 -0.115 0.000 1.046 115 K CA 1.099 57.408 56.287 0.037 0.000 0.952 115 K CB 0.241 32.797 32.500 0.093 0.000 0.753 115 K HN 0.546 nan 8.250 nan 0.000 0.466 116 R N -1.117 119.227 120.500 -0.260 0.000 2.236 116 R HA -0.096 4.244 4.340 0.001 0.000 0.208 116 R C 0.860 176.978 176.300 -0.303 0.000 1.036 116 R CA 0.964 56.884 56.100 -0.301 0.000 1.001 116 R CB -0.249 29.816 30.300 -0.390 0.000 0.896 116 R HN 0.153 nan 8.270 nan 0.000 0.464 117 Y N 1.916 121.997 120.300 -0.364 0.000 2.510 117 Y HA 0.230 4.781 4.550 0.001 0.000 0.273 117 Y C 1.230 176.731 175.900 -0.665 0.000 1.119 117 Y CA -0.727 56.992 58.100 -0.635 0.000 1.286 117 Y CB -0.086 37.583 38.460 -1.318 0.000 1.061 117 Y HN 0.096 nan 8.280 nan 0.000 0.542 118 M N -0.559 118.851 119.600 -0.318 0.000 2.243 118 M HA 0.505 4.985 4.480 0.001 0.000 0.341 118 M C 1.133 177.469 176.300 0.060 0.000 1.130 118 M CA 0.228 55.531 55.300 0.005 0.000 1.162 118 M CB 0.619 33.317 32.600 0.163 0.000 1.497 118 M HN 0.165 nan 8.290 nan 0.000 0.456 119 A N 0.808 123.722 122.820 0.156 0.000 2.872 119 A HA -0.248 4.072 4.320 0.001 0.000 0.273 119 A C -0.361 177.262 177.584 0.065 0.000 1.442 119 A CA 0.917 52.992 52.037 0.062 0.000 0.801 119 A CB -2.809 16.165 19.000 -0.043 0.000 1.031 119 A HN 0.957 nan 8.150 nan 0.000 0.582 120 Y N 0.481 120.781 120.300 -0.001 0.000 2.377 120 Y HA 0.477 5.027 4.550 0.001 0.000 0.330 120 Y C -1.905 174.000 175.900 0.008 0.000 1.108 120 Y CA -1.411 56.684 58.100 -0.009 0.000 1.308 120 Y CB 0.740 39.190 38.460 -0.018 0.000 1.216 120 Y HN 0.306 nan 8.280 nan 0.000 0.518 121 P HA 0.056 nan 4.420 nan 0.000 0.271 121 P C -0.752 176.489 177.300 -0.099 0.000 1.220 121 P CA 0.006 62.960 63.100 -0.242 0.000 0.768 121 P CB 0.720 32.226 31.700 -0.324 0.000 0.848 125 L N 1.389 122.611 121.223 -0.002 0.000 2.554 125 L HA 0.221 4.561 4.340 0.001 0.000 0.226 125 L C 0.350 177.326 176.870 0.176 0.000 1.137 125 L CA 0.196 55.063 54.840 0.045 0.000 0.863 125 L CB -0.166 41.839 42.059 -0.090 0.000 0.985 125 L HN 0.324 nan 8.230 nan 0.000 0.451 126 c N -0.218 118.481 118.600 0.166 0.000 2.534 126 c HA 0.210 4.781 4.570 0.001 0.000 0.385 126 c C 1.472 175.596 174.090 0.056 0.000 1.264 126 c CA -0.659 55.742 56.329 0.121 0.000 2.342 126 c CB 1.045 43.593 42.510 0.064 0.000 2.564 126 c HN 0.322 nan 8.230 nan 0.000 0.603 127 S N 1.330 117.052 115.700 0.036 0.000 2.550 127 S HA -0.017 4.453 4.470 0.001 0.000 0.285 127 S C 1.255 175.869 174.600 0.023 0.000 1.326 127 S CA 0.157 58.372 58.200 0.025 0.000 1.037 127 S CB 0.492 63.702 63.200 0.015 0.000 0.838 127 S HN 0.895 nan 8.310 nan 0.000 0.519 128 S N 2.373 118.086 115.700 0.022 0.000 2.478 128 S HA 0.151 4.621 4.470 0.001 0.000 0.222 128 S C 0.435 175.050 174.600 0.025 0.000 1.008 128 S CA 0.081 58.294 58.200 0.021 0.000 0.928 128 S CB -0.003 63.208 63.200 0.018 0.000 0.781 128 S HN 0.600 nan 8.310 nan 0.000 0.518 129 K N 3.027 123.441 120.400 0.024 0.000 2.299 129 K HA 0.408 4.728 4.320 0.001 0.000 0.268 129 K C -0.796 175.825 176.600 0.036 0.000 1.075 129 K CA -0.069 56.234 56.287 0.026 0.000 0.936 129 K CB 0.557 33.066 32.500 0.015 0.000 1.228 129 K HN -0.006 nan 8.250 nan 0.000 0.454 130 S N 2.404 118.141 115.700 0.062 0.000 2.576 130 S HA 0.051 4.521 4.470 0.001 0.000 0.276 130 S C -0.082 174.563 174.600 0.074 0.000 1.339 130 S CA -0.602 57.663 58.200 0.109 0.000 1.039 130 S CB 0.839 64.140 63.200 0.168 0.000 0.902 130 S HN 0.646 nan 8.310 nan 0.000 0.516 131 E N 0.913 121.128 120.200 0.026 0.000 2.373 131 E HA 0.172 4.522 4.350 0.001 0.000 0.263 131 E C -0.690 175.956 176.600 0.078 0.000 1.073 131 E CA -0.542 55.813 56.400 -0.074 0.000 0.894 131 E CB 0.477 29.936 29.700 -0.401 0.000 1.008 131 E HN 0.161 nan 8.360 nan 0.000 0.420 132 K N 2.050 122.504 120.400 0.090 0.000 2.201 132 K HA 0.219 4.540 4.320 0.001 0.000 0.278 132 K C -0.741 176.013 176.600 0.256 0.000 1.027 132 K CA -0.439 55.938 56.287 0.150 0.000 0.909 132 K CB 0.817 33.363 32.500 0.077 0.000 1.062 132 K HN 0.523 nan 8.250 nan 0.000 0.465 133 c N 0.000 118.716 118.600 0.193 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.354 56.329 0.042 0.000 1.963 133 c CB 0.000 42.449 42.510 -0.103 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568