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 1rbf_1_A DATA FIRST_RESID 21 DATA SEQUENCE SSSNYcNQMM KSRNLTKDRc KPVNTFVHES LADVQAVcSQ KNVAcKNGQT DATA SEQUENCE NcYQSYSTMS ITDcRETGSS KYPNcAYKTT QANKHIIVAc EGNPYVPVHF DATA SEQUENCE DASV 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.607 174.600 0.011 0.000 1.055 21 S CA 0.000 58.219 58.200 0.031 0.000 1.107 21 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 22 S N 0.708 116.423 115.700 0.024 0.000 3.127 22 S HA 0.652 5.110 4.470 -0.021 0.000 0.314 22 S C -0.758 173.855 174.600 0.022 0.000 1.238 22 S CA -0.914 57.296 58.200 0.016 0.000 1.074 22 S CB 0.965 64.176 63.200 0.018 0.000 1.417 22 S HN 0.424 nan 8.310 nan 0.000 0.597 23 S N 2.250 117.964 115.700 0.023 0.000 2.593 23 S HA 0.903 5.360 4.470 -0.021 0.000 0.297 23 S C -0.729 173.898 174.600 0.045 0.000 1.112 23 S CA -0.590 57.625 58.200 0.025 0.000 1.043 23 S CB 0.932 64.143 63.200 0.018 0.000 1.054 23 S HN 0.916 nan 8.310 nan 0.000 0.516 24 N N -0.374 118.357 118.700 0.052 0.000 6.554 24 N HA -0.152 4.576 4.740 -0.021 0.000 0.159 24 N C -0.379 175.186 175.510 0.092 0.000 1.021 24 N CA -0.603 52.498 53.050 0.086 0.000 0.943 24 N CB -0.840 37.711 38.487 0.105 0.000 1.666 24 N HN 0.433 nan 8.380 nan 0.000 0.686 25 Y N 1.007 121.302 120.300 -0.008 0.000 2.114 25 Y HA -0.213 4.324 4.550 -0.022 0.000 0.282 25 Y C 2.109 177.972 175.900 -0.062 0.000 1.165 25 Y CA 2.407 60.479 58.100 -0.046 0.000 1.148 25 Y CB -0.399 38.037 38.460 -0.041 0.000 0.972 25 Y HN 0.715 nan 8.280 nan 0.000 0.504 26 c N 0.745 119.390 118.600 0.075 0.000 2.429 26 c HA -0.177 4.381 4.570 -0.021 0.000 0.277 26 c C 2.622 176.612 174.090 -0.167 0.000 1.262 26 c CA 1.345 57.643 56.329 -0.052 0.000 1.733 26 c CB -1.404 41.171 42.510 0.109 0.000 2.010 26 c HN 0.645 nan 8.230 nan 0.000 0.483 27 N N 0.271 118.965 118.700 -0.010 0.000 2.120 27 N HA -0.160 4.567 4.740 -0.021 0.000 0.188 27 N C 1.805 177.274 175.510 -0.069 0.000 1.024 27 N CA 1.363 54.434 53.050 0.034 0.000 0.852 27 N CB -0.223 38.322 38.487 0.096 0.000 1.003 27 N HN 0.529 nan 8.380 nan 0.000 0.424 28 Q N 0.431 120.157 119.800 -0.124 0.000 2.020 28 Q HA 0.051 4.379 4.340 -0.021 0.000 0.202 28 Q C 2.066 177.911 176.000 -0.259 0.000 0.982 28 Q CA 1.294 56.998 55.803 -0.165 0.000 0.838 28 Q CB -0.118 28.516 28.738 -0.172 0.000 0.899 28 Q HN 0.295 nan 8.270 nan 0.000 0.423 29 M N -0.897 118.419 119.600 -0.473 0.000 2.254 29 M HA -0.024 4.443 4.480 -0.021 0.000 0.265 29 M C 1.759 177.914 176.300 -0.241 0.000 1.066 29 M CA 1.041 56.003 55.300 -0.563 0.000 1.123 29 M CB -0.475 31.350 32.600 -1.292 0.000 1.388 29 M HN 0.303 nan 8.290 nan 0.000 0.425 30 M N -0.324 119.176 119.600 -0.167 0.000 2.175 30 M HA -0.167 4.301 4.480 -0.021 0.000 0.264 30 M C 2.036 178.307 176.300 -0.048 0.000 1.063 30 M CA 1.437 56.689 55.300 -0.079 0.000 1.119 30 M CB -1.128 31.291 32.600 -0.302 0.000 1.377 30 M HN 0.080 nan 8.290 nan 0.000 0.415 31 K N 0.952 121.315 120.400 -0.061 0.000 2.007 31 K HA -0.042 4.265 4.320 -0.021 0.000 0.206 31 K C 2.091 178.674 176.600 -0.029 0.000 1.047 31 K CA 1.846 58.120 56.287 -0.021 0.000 0.937 31 K CB -0.364 32.126 32.500 -0.018 0.000 0.718 31 K HN 0.348 nan 8.250 nan 0.000 0.438 32 S N 0.479 116.140 115.700 -0.064 0.000 2.370 32 S HA -0.122 4.336 4.470 -0.021 0.000 0.226 32 S C 1.613 176.193 174.600 -0.034 0.000 1.033 32 S CA 0.825 58.990 58.200 -0.058 0.000 1.011 32 S CB -0.373 62.770 63.200 -0.096 0.000 0.852 32 S HN 0.156 nan 8.310 nan 0.000 0.457 33 R N 2.187 122.674 120.500 -0.022 0.000 2.325 33 R HA 0.208 4.536 4.340 -0.021 0.000 0.214 33 R C 0.500 176.809 176.300 0.016 0.000 0.961 33 R CA 0.301 56.410 56.100 0.016 0.000 1.086 33 R CB -1.719 28.633 30.300 0.087 0.000 1.037 33 R HN 0.797 nan 8.270 nan 0.000 0.493 34 N N 0.406 119.112 118.700 0.009 0.000 2.747 34 N HA -0.203 4.524 4.740 -0.021 0.000 0.249 34 N C -0.069 175.451 175.510 0.017 0.000 1.107 34 N CA -0.054 53.005 53.050 0.015 0.000 0.707 34 N CB -0.706 37.788 38.487 0.011 0.000 1.054 34 N HN 0.150 nan 8.380 nan 0.000 0.555 35 L N -0.498 120.735 121.223 0.017 0.000 2.408 35 L HA 0.128 4.456 4.340 -0.021 0.000 0.215 35 L C 2.128 179.027 176.870 0.048 0.000 1.081 35 L CA 1.638 56.484 54.840 0.011 0.000 0.840 35 L CB 0.204 42.249 42.059 -0.023 0.000 1.002 35 L HN 0.441 nan 8.230 nan 0.000 0.468 36 T N -5.236 109.362 114.554 0.073 0.000 3.182 36 T HA 0.186 4.523 4.350 -0.021 0.000 0.277 36 T C 1.305 176.113 174.700 0.180 0.000 1.013 36 T CA -0.371 61.818 62.100 0.148 0.000 0.900 36 T CB 0.108 69.087 68.868 0.186 0.000 1.098 36 T HN 0.031 nan 8.240 nan 0.000 0.543 37 K N 1.719 122.195 120.400 0.127 0.000 2.155 37 K HA -0.022 4.286 4.320 -0.021 0.000 0.203 37 K C 0.923 177.658 176.600 0.225 0.000 1.052 37 K CA 1.564 57.937 56.287 0.142 0.000 0.948 37 K CB 0.088 32.635 32.500 0.078 0.000 0.728 37 K HN 0.523 nan 8.250 nan 0.000 0.448 38 D N -0.419 120.062 120.400 0.135 0.000 2.513 38 D HA 0.013 4.641 4.640 -0.021 0.000 0.222 38 D C 0.160 176.280 176.300 -0.301 0.000 1.210 38 D CA -0.378 53.618 54.000 -0.006 0.000 0.825 38 D CB 0.341 41.121 40.800 -0.033 0.000 1.037 38 D HN -0.007 nan 8.370 nan 0.000 0.506 39 R N -1.251 119.160 120.500 -0.148 0.000 2.774 39 R HA 0.395 4.722 4.340 -0.021 0.000 0.279 39 R C -1.904 174.485 176.300 0.148 0.000 1.022 39 R CA -0.617 55.370 56.100 -0.189 0.000 0.855 39 R CB 0.028 30.259 30.300 -0.116 0.000 1.279 39 R HN -0.027 nan 8.270 nan 0.000 0.485 40 c N 1.645 120.350 118.600 0.175 0.000 2.251 40 c HA 0.439 4.996 4.570 -0.021 0.000 0.323 40 c C 0.410 174.598 174.090 0.164 0.000 1.241 40 c CA -0.584 55.878 56.329 0.222 0.000 1.601 40 c CB 0.262 42.870 42.510 0.164 0.000 2.251 40 c HN 0.675 nan 8.230 nan 0.000 0.488 41 K N 4.177 124.695 120.400 0.197 0.000 2.379 41 K HA 0.153 4.460 4.320 -0.021 0.000 0.284 41 K C -1.672 175.040 176.600 0.187 0.000 1.044 41 K CA -0.896 55.469 56.287 0.130 0.000 0.974 41 K CB 0.924 33.469 32.500 0.074 0.000 0.962 41 K HN 0.299 nan 8.250 nan 0.000 0.474 42 P HA -0.171 nan 4.420 nan 0.000 0.215 42 P C -0.407 176.985 177.300 0.153 0.000 1.157 42 P CA 0.823 63.984 63.100 0.102 0.000 0.868 42 P CB 0.143 31.871 31.700 0.046 0.000 0.788 43 V N -4.392 115.580 119.914 0.097 0.000 2.971 43 V HA 0.785 4.892 4.120 -0.021 0.000 0.309 43 V C -1.209 174.860 176.094 -0.042 0.000 1.130 43 V CA -1.109 61.227 62.300 0.060 0.000 0.964 43 V CB 2.209 34.046 31.823 0.024 0.000 1.029 43 V HN -0.097 nan 8.190 nan 0.000 0.427 44 N N 0.759 119.384 118.700 -0.126 0.000 2.446 44 N HA 0.681 5.408 4.740 -0.021 0.000 0.272 44 N C -1.235 174.022 175.510 -0.421 0.000 1.127 44 N CA -0.149 52.703 53.050 -0.330 0.000 0.896 44 N CB 2.723 40.952 38.487 -0.429 0.000 1.658 44 N HN 0.960 nan 8.380 nan 0.000 0.483 45 T N 2.270 116.455 114.554 -0.616 0.000 2.797 45 T HA 0.537 4.874 4.350 -0.021 0.000 0.279 45 T C -0.997 173.272 174.700 -0.717 0.000 0.991 45 T CA -0.175 61.592 62.100 -0.555 0.000 0.979 45 T CB 0.247 68.694 68.868 -0.701 0.000 0.943 45 T HN 0.245 nan 8.240 nan 0.000 0.444 46 F N 1.678 121.513 119.950 -0.191 0.000 2.436 46 F HA 0.560 5.078 4.527 -0.015 0.000 0.340 46 F C 0.033 175.649 175.800 -0.306 0.000 1.113 46 F CA -1.020 56.857 58.000 -0.204 0.000 1.022 46 F CB 1.466 40.415 39.000 -0.084 0.000 1.128 46 F HN 0.183 nan 8.300 nan 0.000 0.466 47 V N 3.529 123.392 119.914 -0.085 0.000 2.398 47 V HA 0.229 4.336 4.120 -0.021 0.000 0.286 47 V C -0.132 175.863 176.094 -0.164 0.000 1.026 47 V CA -0.821 61.429 62.300 -0.083 0.000 0.868 47 V CB 0.978 32.840 31.823 0.065 0.000 0.982 47 V HN 0.622 nan 8.190 nan 0.000 0.443 48 H N 4.359 123.484 119.070 0.092 0.000 2.588 48 H HA 0.493 5.038 4.556 -0.020 0.000 0.223 48 H C -0.291 175.061 175.328 0.040 0.000 1.804 48 H CA -0.162 55.919 56.048 0.054 0.000 1.269 48 H CB 0.275 30.043 29.762 0.011 0.000 1.670 48 H HN 0.629 nan 8.280 nan 0.000 0.539 49 E N 0.610 120.872 120.200 0.103 0.000 2.408 49 E HA 0.143 4.480 4.350 -0.021 0.000 0.275 49 E C -0.179 176.455 176.600 0.057 0.000 0.935 49 E CA -0.741 55.703 56.400 0.073 0.000 0.775 49 E CB 2.157 31.891 29.700 0.057 0.000 1.277 49 E HN 0.372 nan 8.360 nan 0.000 0.455 50 S N 1.368 117.094 115.700 0.044 0.000 2.558 50 S HA 0.013 4.470 4.470 -0.021 0.000 0.288 50 S C 1.352 175.969 174.600 0.029 0.000 1.318 50 S CA -0.517 57.704 58.200 0.035 0.000 1.056 50 S CB 0.339 63.555 63.200 0.026 0.000 0.853 50 S HN 0.467 nan 8.310 nan 0.000 0.505 51 L N 2.797 124.035 121.223 0.026 0.000 2.079 51 L HA -0.116 4.211 4.340 -0.021 0.000 0.210 51 L C 2.852 179.727 176.870 0.009 0.000 1.081 51 L CA 2.382 57.233 54.840 0.019 0.000 0.752 51 L CB -2.285 39.783 42.059 0.015 0.000 0.896 51 L HN 1.005 nan 8.230 nan 0.000 0.433 52 A N -0.774 122.051 122.820 0.008 0.000 1.968 52 A HA -0.161 4.147 4.320 -0.021 0.000 0.217 52 A C 1.883 179.466 177.584 -0.001 0.000 1.169 52 A CA 1.382 53.420 52.037 0.001 0.000 0.638 52 A CB -0.323 18.679 19.000 0.004 0.000 0.812 52 A HN 0.353 nan 8.150 nan 0.000 0.446 53 D N -0.331 120.073 120.400 0.007 0.000 2.224 53 D HA -0.059 4.569 4.640 -0.021 0.000 0.205 53 D C 1.936 178.234 176.300 -0.002 0.000 0.965 53 D CA 1.046 55.050 54.000 0.007 0.000 0.852 53 D CB -0.193 40.618 40.800 0.017 0.000 0.947 53 D HN 0.238 nan 8.370 nan 0.000 0.494 54 V N 0.773 120.688 119.914 0.003 0.000 2.453 54 V HA -0.201 3.906 4.120 -0.021 0.000 0.247 54 V C 2.276 178.351 176.094 -0.031 0.000 1.048 54 V CA 1.382 63.680 62.300 -0.003 0.000 1.049 54 V CB -0.466 31.370 31.823 0.022 0.000 0.672 54 V HN 0.182 nan 8.190 nan 0.000 0.457 55 Q N 0.102 119.882 119.800 -0.032 0.000 2.224 55 Q HA -0.081 4.246 4.340 -0.021 0.000 0.203 55 Q C 2.328 178.285 176.000 -0.071 0.000 0.970 55 Q CA 1.392 57.162 55.803 -0.055 0.000 0.865 55 Q CB -0.378 28.337 28.738 -0.040 0.000 0.922 55 Q HN 0.663 nan 8.270 nan 0.000 0.445 56 A N 0.444 123.232 122.820 -0.054 0.000 2.070 56 A HA -0.107 4.200 4.320 -0.021 0.000 0.220 56 A C 2.210 179.729 177.584 -0.108 0.000 1.159 56 A CA 0.905 52.906 52.037 -0.061 0.000 0.656 56 A CB -0.417 18.565 19.000 -0.031 0.000 0.800 56 A HN 0.213 nan 8.150 nan 0.000 0.453 57 V N -1.025 118.820 119.914 -0.115 0.000 2.594 57 V HA -0.285 3.823 4.120 -0.021 0.000 0.253 57 V C 2.259 178.237 176.094 -0.193 0.000 1.069 57 V CA 1.735 63.950 62.300 -0.142 0.000 1.082 57 V CB -1.077 30.689 31.823 -0.095 0.000 0.680 57 V HN 0.707 nan 8.190 nan 0.000 0.469 58 c N 0.825 119.261 118.600 -0.274 0.000 2.485 58 c HA -0.012 4.545 4.570 -0.021 0.000 0.283 58 c C 2.305 175.973 174.090 -0.703 0.000 1.478 58 c CA 1.053 57.036 56.329 -0.576 0.000 1.741 58 c CB -1.627 40.627 42.510 -0.426 0.000 1.675 58 c HN 0.729 nan 8.230 nan 0.000 0.573 59 S N -1.743 113.749 115.700 -0.346 0.000 2.749 59 S HA 0.236 4.694 4.470 -0.021 0.000 0.246 59 S C 0.291 174.827 174.600 -0.107 0.000 1.023 59 S CA -0.415 57.662 58.200 -0.205 0.000 1.012 59 S CB 0.027 63.172 63.200 -0.092 0.000 0.942 59 S HN 0.681 nan 8.310 nan 0.000 0.531 60 Q N 1.142 120.843 119.800 -0.166 0.000 3.065 60 Q HA 0.422 4.750 4.340 -0.021 0.000 0.207 60 Q C -0.479 175.485 176.000 -0.059 0.000 1.165 60 Q CA -0.725 54.834 55.803 -0.405 0.000 0.371 60 Q CB 0.088 28.317 28.738 -0.848 0.000 5.665 60 Q HN 0.160 nan 8.270 nan 0.000 0.313 61 K N 1.983 122.333 120.400 -0.083 0.000 2.310 61 K HA 0.088 4.395 4.320 -0.021 0.000 0.290 61 K C -0.825 175.789 176.600 0.024 0.000 1.077 61 K CA 0.042 56.390 56.287 0.102 0.000 0.922 61 K CB 0.024 32.599 32.500 0.125 0.000 1.057 61 K HN 0.265 nan 8.250 nan 0.000 0.479 62 N N 3.186 121.865 118.700 -0.036 0.000 2.497 62 N HA 0.223 4.951 4.740 -0.021 0.000 0.268 62 N C -0.991 174.364 175.510 -0.259 0.000 1.171 62 N CA -0.196 52.616 53.050 -0.396 0.000 0.948 62 N CB 0.499 38.832 38.487 -0.257 0.000 1.069 62 N HN 0.328 nan 8.380 nan 0.000 0.460 63 V N 0.007 119.729 119.914 -0.319 0.000 3.181 63 V HA 0.906 5.014 4.120 -0.021 0.000 0.308 63 V C -0.110 175.880 176.094 -0.174 0.000 1.214 63 V CA -1.391 60.801 62.300 -0.181 0.000 1.053 63 V CB 0.971 32.715 31.823 -0.132 0.000 1.069 63 V HN 0.733 nan 8.190 nan 0.000 0.441 64 A N 0.328 123.083 122.820 -0.109 0.000 2.371 64 A HA 0.615 4.922 4.320 -0.021 0.000 0.257 64 A C 0.325 177.862 177.584 -0.078 0.000 1.089 64 A CA -0.113 51.874 52.037 -0.084 0.000 0.794 64 A CB 0.006 18.972 19.000 -0.056 0.000 1.029 64 A HN 1.173 nan 8.150 nan 0.000 0.488 65 c N 1.203 119.765 118.600 -0.062 0.000 2.443 65 c HA 0.271 4.828 4.570 -0.021 0.000 0.369 65 c C 1.964 176.034 174.090 -0.035 0.000 1.241 65 c CA -0.596 55.705 56.329 -0.047 0.000 2.413 65 c CB 0.601 43.092 42.510 -0.031 0.000 2.451 65 c HN 1.067 nan 8.230 nan 0.000 0.595 66 K N 1.875 122.258 120.400 -0.028 0.000 2.144 66 K HA -0.218 4.089 4.320 -0.021 0.000 0.209 66 K C 1.418 178.006 176.600 -0.020 0.000 1.047 66 K CA 2.167 58.441 56.287 -0.021 0.000 0.927 66 K CB -0.239 32.252 32.500 -0.016 0.000 0.716 66 K HN 0.781 nan 8.250 nan 0.000 0.454 67 N N -0.047 118.641 118.700 -0.020 0.000 2.501 67 N HA -0.016 4.712 4.740 -0.021 0.000 0.195 67 N C 0.941 176.442 175.510 -0.016 0.000 1.213 67 N CA 0.993 54.033 53.050 -0.018 0.000 0.864 67 N CB 0.235 38.710 38.487 -0.019 0.000 0.999 67 N HN 0.302 nan 8.380 nan 0.000 0.454 68 G N -0.792 107.997 108.800 -0.019 0.000 2.184 68 G HA2 -0.351 3.596 3.960 -0.021 0.000 0.264 68 G HA3 -0.351 3.596 3.960 -0.021 0.000 0.264 68 G C -0.113 174.777 174.900 -0.017 0.000 0.975 68 G CA 0.446 45.535 45.100 -0.018 0.000 0.642 68 G HN 0.559 nan 8.290 nan 0.000 0.536 69 Q N 0.041 119.833 119.800 -0.014 0.000 2.312 69 Q HA 0.527 4.854 4.340 -0.021 0.000 0.236 69 Q C 1.216 177.204 176.000 -0.020 0.000 0.965 69 Q CA 0.579 56.378 55.803 -0.006 0.000 0.894 69 Q CB 0.581 29.324 28.738 0.007 0.000 1.225 69 Q HN 0.399 nan 8.270 nan 0.000 0.478 70 T N -1.699 112.845 114.554 -0.017 0.000 3.293 70 T HA 0.113 4.451 4.350 -0.021 0.000 0.276 70 T C 0.125 174.788 174.700 -0.061 0.000 1.003 70 T CA -0.592 61.475 62.100 -0.054 0.000 0.916 70 T CB -0.272 68.569 68.868 -0.045 0.000 1.134 70 T HN 0.590 nan 8.240 nan 0.000 0.530 71 N N 0.531 119.230 118.700 -0.002 0.000 2.451 71 N HA 0.160 4.887 4.740 -0.021 0.000 0.264 71 N C -0.549 174.979 175.510 0.029 0.000 1.167 71 N CA -0.433 52.679 53.050 0.103 0.000 0.898 71 N CB -0.594 38.004 38.487 0.184 0.000 1.176 71 N HN 0.299 nan 8.380 nan 0.000 0.507 72 c N 0.438 118.912 118.600 -0.209 0.000 2.454 72 c HA 0.610 5.167 4.570 -0.021 0.000 0.336 72 c C -0.867 172.901 174.090 -0.536 0.000 1.189 72 c CA -0.516 55.703 56.329 -0.184 0.000 1.877 72 c CB 0.154 42.589 42.510 -0.125 0.000 2.348 72 c HN 0.420 nan 8.230 nan 0.000 0.508 73 Y N 0.876 121.134 120.300 -0.071 0.000 2.457 73 Y HA 0.502 5.039 4.550 -0.021 0.000 0.343 73 Y C -0.043 175.791 175.900 -0.110 0.000 0.994 73 Y CA -0.436 57.615 58.100 -0.080 0.000 1.031 73 Y CB 1.246 39.655 38.460 -0.086 0.000 1.246 73 Y HN 0.620 nan 8.280 nan 0.000 0.449 74 Q N 2.127 121.924 119.800 -0.005 0.000 2.293 74 Q HA 0.508 4.836 4.340 -0.021 0.000 0.261 74 Q C -0.589 175.401 176.000 -0.018 0.000 0.960 74 Q CA -0.878 54.913 55.803 -0.020 0.000 0.882 74 Q CB 1.276 29.996 28.738 -0.030 0.000 1.275 74 Q HN 0.804 nan 8.270 nan 0.000 0.445 75 S N 3.145 118.853 115.700 0.013 0.000 2.549 75 S HA 0.032 4.490 4.470 -0.021 0.000 0.283 75 S C 0.443 175.156 174.600 0.188 0.000 1.320 75 S CA -0.351 57.857 58.200 0.013 0.000 1.058 75 S CB 0.327 63.543 63.200 0.027 0.000 0.882 75 S HN 0.656 nan 8.310 nan 0.000 0.498 76 Y N 2.105 122.486 120.300 0.136 0.000 2.224 76 Y HA 0.080 4.618 4.550 -0.020 0.000 0.289 76 Y C 1.920 177.938 175.900 0.198 0.000 1.146 76 Y CA 0.777 58.964 58.100 0.146 0.000 1.182 76 Y CB -0.697 37.813 38.460 0.084 0.000 0.983 76 Y HN 0.722 nan 8.280 nan 0.000 0.524 77 S N -1.061 114.781 115.700 0.237 0.000 2.689 77 S HA 0.472 4.929 4.470 -0.021 0.000 0.306 77 S C -0.063 174.371 174.600 -0.276 0.000 1.104 77 S CA -0.548 57.674 58.200 0.036 0.000 0.973 77 S CB 0.753 63.983 63.200 0.050 0.000 1.121 77 S HN 0.273 nan 8.310 nan 0.000 0.523 78 T N 0.758 115.060 114.554 -0.421 0.000 2.868 78 T HA 0.609 4.946 4.350 -0.021 0.000 0.292 78 T C -0.115 174.501 174.700 -0.140 0.000 1.028 78 T CA -0.473 61.390 62.100 -0.394 0.000 1.059 78 T CB 0.279 68.969 68.868 -0.296 0.000 0.991 78 T HN 0.548 nan 8.240 nan 0.000 0.531 79 M N 1.510 121.065 119.600 -0.075 0.000 2.572 79 M HA 0.385 4.852 4.480 -0.021 0.000 0.299 79 M C 0.085 176.408 176.300 0.038 0.000 1.205 79 M CA -0.930 54.370 55.300 -0.000 0.000 0.876 79 M CB 2.619 35.233 32.600 0.023 0.000 1.728 79 M HN 0.772 nan 8.290 nan 0.000 0.458 80 S N 3.215 118.958 115.700 0.072 0.000 2.488 80 S HA 0.543 5.001 4.470 -0.021 0.000 0.278 80 S C -0.653 174.062 174.600 0.191 0.000 1.259 80 S CA -0.592 57.680 58.200 0.121 0.000 1.061 80 S CB -0.407 62.867 63.200 0.123 0.000 0.910 80 S HN 0.541 nan 8.310 nan 0.000 0.491 81 I N 1.865 122.543 120.570 0.179 0.000 2.934 81 I HA 0.668 4.825 4.170 -0.021 0.000 0.306 81 I C -0.733 175.498 176.117 0.190 0.000 1.110 81 I CA -0.772 60.619 61.300 0.151 0.000 1.019 81 I CB 2.459 40.536 38.000 0.128 0.000 1.227 81 I HN 0.316 nan 8.210 nan 0.000 0.434 82 T N 2.569 117.233 114.554 0.184 0.000 2.786 82 T HA 0.354 4.691 4.350 -0.021 0.000 0.283 82 T C -0.890 173.917 174.700 0.179 0.000 0.992 82 T CA -0.366 61.866 62.100 0.220 0.000 0.954 82 T CB 0.810 69.874 68.868 0.326 0.000 0.934 82 T HN 0.512 nan 8.240 nan 0.000 0.440 83 D N 1.944 122.424 120.400 0.132 0.000 2.225 83 D HA 0.334 4.961 4.640 -0.021 0.000 0.248 83 D C -0.490 175.890 176.300 0.133 0.000 1.096 83 D CA -0.188 53.866 54.000 0.089 0.000 0.863 83 D CB 1.353 42.199 40.800 0.077 0.000 1.156 83 D HN 0.478 nan 8.370 nan 0.000 0.450 84 c N 2.716 121.380 118.600 0.107 0.000 2.301 84 c HA 0.513 5.070 4.570 -0.021 0.000 0.323 84 c C 0.292 174.521 174.090 0.232 0.000 1.265 84 c CA -0.757 55.672 56.329 0.166 0.000 1.503 84 c CB 0.262 42.795 42.510 0.037 0.000 2.195 84 c HN 0.513 nan 8.230 nan 0.000 0.477 85 R N 2.347 123.023 120.500 0.293 0.000 2.561 85 R HA 0.372 4.700 4.340 -0.021 0.000 0.297 85 R C -0.348 176.053 176.300 0.167 0.000 0.969 85 R CA -0.203 56.028 56.100 0.218 0.000 0.879 85 R CB 0.647 31.015 30.300 0.115 0.000 1.178 85 R HN 0.806 nan 8.270 nan 0.000 0.445 86 E N 2.142 122.350 120.200 0.013 0.000 2.452 86 E HA 0.016 4.353 4.350 -0.021 0.000 0.261 86 E C -0.372 176.127 176.600 -0.168 0.000 0.987 86 E CA 0.357 56.555 56.400 -0.336 0.000 0.926 86 E CB 0.627 30.168 29.700 -0.265 0.000 0.934 86 E HN 0.755 nan 8.360 nan 0.000 0.452 87 T N 0.694 115.135 114.554 -0.189 0.000 2.828 87 T HA 0.202 4.539 4.350 -0.021 0.000 0.290 87 T C 1.319 175.972 174.700 -0.078 0.000 1.019 87 T CA -0.388 61.657 62.100 -0.091 0.000 1.031 87 T CB 1.466 70.289 68.868 -0.074 0.000 1.001 87 T HN 0.514 nan 8.240 nan 0.000 0.531 88 G N 0.347 109.120 108.800 -0.044 0.000 2.470 88 G HA2 -0.124 3.823 3.960 -0.021 0.000 0.220 88 G HA3 -0.124 3.823 3.960 -0.021 0.000 0.220 88 G C 1.306 176.184 174.900 -0.037 0.000 1.121 88 G CA 0.582 45.661 45.100 -0.034 0.000 0.766 88 G HN 0.924 nan 8.290 nan 0.000 0.553 89 S N -0.571 115.104 115.700 -0.042 0.000 2.614 89 S HA 0.391 4.849 4.470 -0.021 0.000 0.230 89 S C 0.685 175.254 174.600 -0.052 0.000 0.952 89 S CA -0.066 58.111 58.200 -0.038 0.000 0.949 89 S CB 0.446 63.628 63.200 -0.030 0.000 0.786 89 S HN 0.168 nan 8.310 nan 0.000 0.478 90 S N 1.326 116.981 115.700 -0.075 0.000 2.480 90 S HA 0.629 5.086 4.470 -0.021 0.000 0.286 90 S C -0.766 173.804 174.600 -0.050 0.000 1.180 90 S CA -0.501 57.643 58.200 -0.093 0.000 1.075 90 S CB 0.655 63.745 63.200 -0.184 0.000 0.996 90 S HN 0.422 nan 8.310 nan 0.000 0.487 91 K N 2.864 123.247 120.400 -0.028 0.000 2.513 91 K HA 0.269 4.577 4.320 -0.021 0.000 0.251 91 K C -1.616 175.006 176.600 0.035 0.000 0.939 91 K CA -0.632 55.664 56.287 0.016 0.000 0.793 91 K CB 1.386 33.892 32.500 0.011 0.000 1.241 91 K HN 0.682 nan 8.250 nan 0.000 0.431 92 Y N 5.055 125.347 120.300 -0.014 0.000 2.712 92 Y HA 0.031 4.569 4.550 -0.019 0.000 0.333 92 Y C -1.104 174.796 175.900 -0.001 0.000 1.225 92 Y CA -0.578 57.522 58.100 -0.001 0.000 1.499 92 Y CB 0.810 39.273 38.460 0.005 0.000 1.288 92 Y HN 0.568 nan 8.280 nan 0.000 0.575 93 P HA 0.056 nan 4.420 nan 0.000 0.255 93 P C -0.776 176.259 177.300 -0.441 0.000 1.248 93 P CA 0.472 62.941 63.100 -1.052 0.000 0.807 93 P CB 0.262 31.380 31.700 -0.970 0.000 1.150 94 N N 0.363 118.934 118.700 -0.214 0.000 3.188 94 N HA 0.120 4.847 4.740 -0.021 0.000 0.279 94 N C -0.318 175.152 175.510 -0.067 0.000 1.213 94 N CA -0.212 52.769 53.050 -0.114 0.000 1.138 94 N CB -0.461 37.978 38.487 -0.081 0.000 1.417 94 N HN 0.142 nan 8.380 nan 0.000 0.526 95 c N 1.233 119.816 118.600 -0.029 0.000 2.662 95 c HA 0.570 5.127 4.570 -0.021 0.000 0.420 95 c C 1.042 175.094 174.090 -0.064 0.000 1.314 95 c CA -0.852 55.464 56.329 -0.022 0.000 1.963 95 c CB -1.051 41.549 42.510 0.151 0.000 2.686 95 c HN 0.581 nan 8.230 nan 0.000 0.609 96 A N 2.633 125.301 122.820 -0.253 0.000 2.414 96 A HA 0.844 5.152 4.320 -0.021 0.000 0.306 96 A C -1.462 175.846 177.584 -0.461 0.000 1.054 96 A CA -0.385 51.544 52.037 -0.181 0.000 0.724 96 A CB 0.830 19.765 19.000 -0.108 0.000 1.267 96 A HN 0.799 nan 8.150 nan 0.000 0.418 97 Y N 0.410 120.730 120.300 0.034 0.000 2.512 97 Y HA 0.585 5.121 4.550 -0.025 0.000 0.348 97 Y C 0.094 176.024 175.900 0.050 0.000 0.990 97 Y CA -0.806 57.322 58.100 0.045 0.000 1.033 97 Y CB 2.307 40.804 38.460 0.062 0.000 1.259 97 Y HN 0.653 nan 8.280 nan 0.000 0.461 98 K N 1.146 121.654 120.400 0.180 0.000 2.183 98 K HA 0.459 4.766 4.320 -0.021 0.000 0.274 98 K C -0.977 175.730 176.600 0.177 0.000 1.009 98 K CA -0.231 56.139 56.287 0.138 0.000 0.888 98 K CB 0.912 33.464 32.500 0.086 0.000 1.078 98 K HN 0.616 nan 8.250 nan 0.000 0.459 99 T N 3.965 118.610 114.554 0.153 0.000 2.749 99 T HA 0.377 4.714 4.350 -0.021 0.000 0.287 99 T C -0.831 173.937 174.700 0.113 0.000 0.970 99 T CA -0.450 61.745 62.100 0.159 0.000 0.980 99 T CB 0.861 69.828 68.868 0.164 0.000 0.924 99 T HN 0.596 nan 8.240 nan 0.000 0.456 100 T N 3.639 118.258 114.554 0.109 0.000 2.841 100 T HA 0.456 4.793 4.350 -0.021 0.000 0.285 100 T C -0.542 174.204 174.700 0.076 0.000 0.991 100 T CA -0.776 61.371 62.100 0.078 0.000 0.966 100 T CB 1.852 70.764 68.868 0.074 0.000 0.962 100 T HN 0.449 nan 8.240 nan 0.000 0.438 101 Q N 2.035 121.866 119.800 0.051 0.000 2.256 101 Q HA 0.782 5.109 4.340 -0.021 0.000 0.257 101 Q C -1.181 174.846 176.000 0.046 0.000 0.936 101 Q CA -0.471 55.359 55.803 0.045 0.000 0.903 101 Q CB 1.320 30.055 28.738 -0.005 0.000 1.263 101 Q HN 0.920 nan 8.270 nan 0.000 0.440 102 A N 3.734 126.590 122.820 0.061 0.000 2.609 102 A HA 0.659 4.966 4.320 -0.021 0.000 0.291 102 A C -1.517 176.102 177.584 0.058 0.000 1.096 102 A CA -0.879 51.192 52.037 0.056 0.000 0.684 102 A CB 1.602 20.641 19.000 0.066 0.000 1.282 102 A HN 0.781 nan 8.150 nan 0.000 0.412 103 N N 1.157 119.882 118.700 0.041 0.000 2.483 103 N HA 0.420 5.147 4.740 -0.021 0.000 0.267 103 N C -1.365 174.153 175.510 0.012 0.000 0.998 103 N CA -0.208 52.856 53.050 0.024 0.000 0.918 103 N CB 1.534 40.024 38.487 0.005 0.000 1.215 103 N HN 0.562 nan 8.380 nan 0.000 0.500 104 K N 0.843 121.248 120.400 0.009 0.000 2.482 104 K HA 0.378 4.685 4.320 -0.021 0.000 0.257 104 K C -0.789 175.782 176.600 -0.049 0.000 0.969 104 K CA -0.787 55.512 56.287 0.020 0.000 0.842 104 K CB 2.227 34.777 32.500 0.083 0.000 1.359 104 K HN 0.401 nan 8.250 nan 0.000 0.441 105 H N 1.761 120.848 119.070 0.028 0.000 2.683 105 H HA 0.195 4.738 4.556 -0.022 0.000 0.339 105 H C 0.107 175.415 175.328 -0.034 0.000 1.081 105 H CA 0.086 56.138 56.048 0.007 0.000 1.432 105 H CB 0.688 30.454 29.762 0.007 0.000 1.462 105 H HN 0.471 nan 8.280 nan 0.000 0.557 106 I N 0.312 120.884 120.570 0.003 0.000 2.607 106 I HA 0.436 4.594 4.170 -0.021 0.000 0.305 106 I C -0.706 175.278 176.117 -0.222 0.000 0.995 106 I CA -1.014 60.177 61.300 -0.183 0.000 1.148 106 I CB 1.368 39.223 38.000 -0.242 0.000 1.323 106 I HN 0.181 nan 8.210 nan 0.000 0.461 107 I N 5.713 126.064 120.570 -0.365 0.000 2.418 107 I HA 0.477 4.634 4.170 -0.021 0.000 0.287 107 I C -0.231 175.685 176.117 -0.335 0.000 1.008 107 I CA -0.500 60.656 61.300 -0.240 0.000 1.104 107 I CB 1.887 39.792 38.000 -0.160 0.000 1.264 107 I HN 0.563 nan 8.210 nan 0.000 0.438 108 V N 2.845 122.644 119.914 -0.191 0.000 2.769 108 V HA 0.995 5.102 4.120 -0.021 0.000 0.312 108 V C -0.060 176.022 176.094 -0.020 0.000 1.061 108 V CA -0.936 61.283 62.300 -0.134 0.000 0.931 108 V CB 1.621 33.373 31.823 -0.120 0.000 1.010 108 V HN 0.785 nan 8.190 nan 0.000 0.433 109 A N 2.466 125.289 122.820 0.005 0.000 2.301 109 A HA 0.755 5.062 4.320 -0.021 0.000 0.298 109 A C -0.090 177.461 177.584 -0.055 0.000 1.185 109 A CA -0.313 51.740 52.037 0.027 0.000 0.830 109 A CB 0.390 19.437 19.000 0.079 0.000 1.112 109 A HN 1.147 nan 8.150 nan 0.000 0.508 110 c N 1.483 119.996 118.600 -0.144 0.000 2.561 110 c HA 0.859 5.416 4.570 -0.021 0.000 0.319 110 c C 0.152 173.922 174.090 -0.533 0.000 1.198 110 c CA -0.447 55.582 56.329 -0.501 0.000 1.665 110 c CB 0.979 42.871 42.510 -1.030 0.000 2.258 110 c HN 0.978 nan 8.230 nan 0.000 0.493 111 E N 0.006 119.955 120.200 -0.418 0.000 2.430 111 E HA 0.584 4.921 4.350 -0.021 0.000 0.279 111 E C -0.202 176.413 176.600 0.025 0.000 1.003 111 E CA -0.133 56.225 56.400 -0.070 0.000 0.801 111 E CB 2.286 31.983 29.700 -0.004 0.000 1.313 111 E HN 1.275 nan 8.360 nan 0.000 0.459 112 G N 1.680 110.570 108.800 0.150 0.000 2.698 112 G HA2 -0.198 3.750 3.960 -0.021 0.000 0.225 112 G HA3 -0.198 3.750 3.960 -0.021 0.000 0.225 112 G C -0.929 174.068 174.900 0.162 0.000 1.345 112 G CA -0.438 44.730 45.100 0.114 0.000 0.871 112 G HN 0.443 nan 8.290 nan 0.000 0.540 113 N N 1.225 119.977 118.700 0.086 0.000 2.533 113 N HA 0.465 5.192 4.740 -0.021 0.000 0.289 113 N C -2.063 173.470 175.510 0.040 0.000 1.103 113 N CA -0.766 52.323 53.050 0.065 0.000 0.877 113 N CB 1.717 40.225 38.487 0.035 0.000 1.419 113 N HN 0.742 nan 8.380 nan 0.000 0.517 114 P HA 0.044 nan 4.420 nan 0.000 0.268 114 P C -0.677 176.678 177.300 0.092 0.000 1.205 114 P CA -0.047 63.083 63.100 0.050 0.000 0.771 114 P CB 0.571 32.285 31.700 0.023 0.000 0.858 115 Y N 3.427 123.695 120.300 -0.054 0.000 2.637 115 Y HA 0.270 4.808 4.550 -0.020 0.000 0.350 115 Y C 0.291 176.141 175.900 -0.084 0.000 1.069 115 Y CA -0.261 57.798 58.100 -0.069 0.000 1.397 115 Y CB -0.294 38.108 38.460 -0.096 0.000 1.163 115 Y HN 0.244 nan 8.280 nan 0.000 0.527 116 V N 4.436 124.236 119.914 -0.189 0.000 3.040 116 V HA 0.713 4.820 4.120 -0.021 0.000 0.312 116 V C -2.904 173.051 176.094 -0.231 0.000 1.115 116 V CA -3.335 58.861 62.300 -0.173 0.000 0.998 116 V CB 1.963 33.733 31.823 -0.088 0.000 1.042 116 V HN 0.485 nan 8.190 nan 0.000 0.433 117 P HA 0.243 nan 4.420 nan 0.000 0.267 117 P C 0.533 177.744 177.300 -0.148 0.000 1.205 117 P CA 0.318 63.330 63.100 -0.146 0.000 0.765 117 P CB 0.945 32.595 31.700 -0.082 0.000 0.828 118 V N -0.232 119.571 119.914 -0.185 0.000 3.562 118 V HA 0.354 4.461 4.120 -0.021 0.000 0.270 118 V C 0.233 175.982 176.094 -0.576 0.000 1.418 118 V CA 0.634 62.742 62.300 -0.320 0.000 1.033 118 V CB -0.415 31.218 31.823 -0.316 0.000 0.820 118 V HN 0.450 nan 8.190 nan 0.000 0.441 119 H N -0.842 118.238 119.070 0.016 0.000 3.012 119 H HA 0.538 5.095 4.556 0.002 0.000 0.367 119 H C -1.733 173.664 175.328 0.115 0.000 1.211 119 H CA -0.951 55.132 56.048 0.059 0.000 1.139 119 H CB 2.148 31.932 29.762 0.036 0.000 1.838 119 H HN 0.195 nan 8.280 nan 0.000 0.550 120 F N 0.901 120.910 119.950 0.098 0.000 2.389 120 F HA 0.053 4.562 4.527 -0.029 0.000 0.337 120 F C 1.176 177.002 175.800 0.043 0.000 1.112 120 F CA 0.323 58.345 58.000 0.037 0.000 1.192 120 F CB 0.884 39.885 39.000 0.002 0.000 1.185 120 F HN 0.606 nan 8.300 nan 0.000 0.552 121 D N 1.260 121.650 120.400 -0.017 0.000 2.514 121 D HA 0.452 5.079 4.640 -0.021 0.000 0.249 121 D C -0.452 175.856 176.300 0.013 0.000 1.036 121 D CA 0.761 54.766 54.000 0.009 0.000 0.911 121 D CB 0.641 41.419 40.800 -0.038 0.000 1.145 121 D HN 0.587 nan 8.370 nan 0.000 0.495 122 A N -1.194 121.577 122.820 -0.082 0.000 2.438 122 A HA 0.684 4.991 4.320 -0.021 0.000 0.301 122 A C -1.492 176.048 177.584 -0.073 0.000 1.101 122 A CA -0.585 51.453 52.037 0.002 0.000 0.621 122 A CB 0.972 19.968 19.000 -0.006 0.000 1.350 122 A HN -0.094 nan 8.150 nan 0.000 0.496 123 S N -0.666 115.065 115.700 0.052 0.000 2.619 123 S HA 0.708 5.166 4.470 -0.021 0.000 0.280 123 S C -0.519 174.128 174.600 0.078 0.000 1.150 123 S CA 0.043 58.289 58.200 0.077 0.000 0.978 123 S CB 1.370 64.686 63.200 0.192 0.000 1.041 123 S HN 2.070 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.972 119.914 0.096 0.000 2.409 124 V HA 0.000 4.107 4.120 -0.021 0.000 0.244 124 V CA 0.000 62.358 62.300 0.097 0.000 1.235 124 V CB 0.000 31.846 31.823 0.037 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556