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 1byp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEVLLGSSDG GLAFVPSDLS IASGEKITFK NNAGFPHNDL FDKKEVPAGV DATA SEQUENCE DVTKISMPEE DLLNAPGEEY SVTLTEKGTY KFYCAPHAGA GMVGKVTVN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.484 177.584 -0.166 0.000 1.274 1 A CA 0.000 51.962 52.037 -0.125 0.000 0.836 1 A CB 0.000 18.916 19.000 -0.140 0.000 0.831 2 E N 0.909 121.027 120.200 -0.136 0.000 2.222 2 E HA 0.687 5.040 4.350 0.006 0.000 0.267 2 E C -1.642 174.877 176.600 -0.134 0.000 0.884 2 E CA -0.620 55.693 56.400 -0.145 0.000 0.764 2 E CB 2.012 31.668 29.700 -0.073 0.000 1.169 2 E HN 0.584 nan 8.360 nan 0.000 0.413 3 V N 5.450 125.258 119.914 -0.176 0.000 2.487 3 V HA 0.330 4.454 4.120 0.006 0.000 0.298 3 V C -0.177 175.990 176.094 0.121 0.000 1.028 3 V CA -0.783 61.496 62.300 -0.035 0.000 0.860 3 V CB 1.452 33.205 31.823 -0.117 0.000 0.991 3 V HN 0.693 nan 8.190 nan 0.000 0.427 4 L N 5.380 126.691 121.223 0.147 0.000 2.349 4 L HA 0.471 4.815 4.340 0.006 0.000 0.275 4 L C -0.392 176.569 176.870 0.151 0.000 1.115 4 L CA -0.357 54.567 54.840 0.141 0.000 0.820 4 L CB 0.804 42.918 42.059 0.093 0.000 1.135 4 L HN 0.430 nan 8.230 nan 0.000 0.445 5 L N 3.731 125.014 121.223 0.099 0.000 2.270 5 L HA 0.618 4.961 4.340 0.006 0.000 0.286 5 L C 0.577 177.315 176.870 -0.219 0.000 1.059 5 L CA -0.315 54.434 54.840 -0.152 0.000 0.839 5 L CB 0.503 42.520 42.059 -0.071 0.000 1.221 5 L HN 0.887 nan 8.230 nan 0.000 0.431 6 G N 1.784 110.393 108.800 -0.318 0.000 2.675 6 G HA2 -0.145 3.819 3.960 0.006 0.000 0.686 6 G HA3 -0.145 3.819 3.960 0.006 0.000 0.686 6 G C -0.714 174.160 174.900 -0.044 0.000 1.215 6 G CA -0.417 44.592 45.100 -0.151 0.000 0.777 6 G HN 0.554 nan 8.290 nan 0.000 0.638 7 S N -0.623 115.052 115.700 -0.043 0.000 2.654 7 S HA 0.700 5.173 4.470 0.006 0.000 0.283 7 S C 1.925 176.522 174.600 -0.006 0.000 1.180 7 S CA 0.718 58.910 58.200 -0.014 0.000 1.021 7 S CB 1.197 64.384 63.200 -0.021 0.000 1.018 7 S HN 2.151 nan 8.310 nan 0.000 0.532 8 S N 1.666 117.369 115.700 0.005 0.000 2.423 8 S HA -0.131 4.342 4.470 0.006 0.000 0.231 8 S C 1.114 175.709 174.600 -0.009 0.000 1.014 8 S CA 1.242 59.446 58.200 0.007 0.000 0.965 8 S CB -0.595 62.614 63.200 0.015 0.000 0.785 8 S HN 0.879 nan 8.310 nan 0.000 0.495 9 D N 0.692 121.083 120.400 -0.014 0.000 2.363 9 D HA 0.218 4.861 4.640 0.006 0.000 0.226 9 D C 1.396 177.675 176.300 -0.036 0.000 1.020 9 D CA 0.701 54.688 54.000 -0.021 0.000 0.892 9 D CB -0.653 40.137 40.800 -0.016 0.000 0.900 9 D HN 0.636 nan 8.370 nan 0.000 0.531 10 G N -0.843 107.929 108.800 -0.047 0.000 2.179 10 G HA2 -0.148 3.815 3.960 0.006 0.000 0.220 10 G HA3 -0.148 3.815 3.960 0.006 0.000 0.220 10 G C 0.657 175.509 174.900 -0.081 0.000 0.990 10 G CA -0.090 44.967 45.100 -0.071 0.000 0.646 10 G HN 0.753 nan 8.290 nan 0.000 0.517 11 G N 0.416 109.177 108.800 -0.065 0.000 2.272 11 G HA2 0.458 4.421 3.960 0.006 0.000 0.247 11 G HA3 0.458 4.421 3.960 0.006 0.000 0.247 11 G C 0.404 175.239 174.900 -0.110 0.000 1.272 11 G CA -0.326 44.731 45.100 -0.073 0.000 0.921 11 G HN 0.440 nan 8.290 nan 0.000 0.495 12 L N 2.498 123.635 121.223 -0.144 0.000 2.382 12 L HA 0.458 4.802 4.340 0.006 0.000 0.259 12 L C 0.836 177.593 176.870 -0.188 0.000 1.291 12 L CA -0.147 54.562 54.840 -0.220 0.000 1.176 12 L CB -1.163 40.713 42.059 -0.305 0.000 1.373 12 L HN 0.649 nan 8.230 nan 0.000 0.426 13 A N 1.700 124.394 122.820 -0.209 0.000 2.556 13 A HA 0.757 5.081 4.320 0.006 0.000 0.294 13 A C -0.910 176.536 177.584 -0.231 0.000 1.091 13 A CA -0.585 51.363 52.037 -0.148 0.000 0.704 13 A CB 0.874 19.854 19.000 -0.033 0.000 1.300 13 A HN 0.173 nan 8.150 nan 0.000 0.406 14 F N 0.569 120.540 119.950 0.034 0.000 2.443 14 F HA 0.460 4.988 4.527 0.001 0.000 0.353 14 F C 0.381 176.228 175.800 0.078 0.000 1.101 14 F CA 0.176 58.237 58.000 0.103 0.000 1.226 14 F CB 1.383 40.528 39.000 0.242 0.000 1.140 14 F HN 0.179 nan 8.300 nan 0.000 0.557 15 V N 5.013 125.072 119.914 0.241 0.000 2.380 15 V HA 0.329 4.453 4.120 0.006 0.000 0.286 15 V C -2.157 174.022 176.094 0.141 0.000 1.015 15 V CA -1.728 60.662 62.300 0.150 0.000 0.834 15 V CB 1.265 33.139 31.823 0.085 0.000 1.009 15 V HN 0.529 nan 8.190 nan 0.000 0.428 16 P HA 0.268 nan 4.420 nan 0.000 0.276 16 P C 0.493 177.904 177.300 0.185 0.000 1.261 16 P CA -0.394 62.780 63.100 0.123 0.000 0.800 16 P CB 1.355 33.104 31.700 0.081 0.000 1.066 17 S N -2.167 113.622 115.700 0.149 0.000 2.540 17 S HA 0.147 4.620 4.470 0.006 0.000 0.218 17 S C 0.182 174.811 174.600 0.049 0.000 0.977 17 S CA -0.006 58.282 58.200 0.146 0.000 0.918 17 S CB -0.294 62.983 63.200 0.128 0.000 0.806 17 S HN 0.472 nan 8.310 nan 0.000 0.496 18 D N 1.144 121.582 120.400 0.063 0.000 2.736 18 D HA 0.536 5.179 4.640 0.006 0.000 0.243 18 D C -0.752 175.587 176.300 0.065 0.000 1.304 18 D CA -0.586 53.441 54.000 0.046 0.000 0.934 18 D CB 1.431 42.247 40.800 0.028 0.000 1.382 18 D HN 0.436 nan 8.370 nan 0.000 0.571 19 L N -0.038 121.234 121.223 0.083 0.000 2.403 19 L HA 0.866 5.209 4.340 0.006 0.000 0.253 19 L C -0.953 175.954 176.870 0.062 0.000 1.045 19 L CA -0.796 54.082 54.840 0.063 0.000 0.845 19 L CB 2.209 44.299 42.059 0.051 0.000 1.447 19 L HN 0.090 nan 8.230 nan 0.000 0.411 20 S N 1.439 117.162 115.700 0.038 0.000 2.500 20 S HA 0.841 5.314 4.470 0.006 0.000 0.301 20 S C -0.484 174.123 174.600 0.010 0.000 1.092 20 S CA -0.595 57.625 58.200 0.034 0.000 1.030 20 S CB 1.534 64.752 63.200 0.030 0.000 1.031 20 S HN 0.702 nan 8.310 nan 0.000 0.483 21 I N -0.564 120.009 120.570 0.006 0.000 3.145 21 I HA 0.970 5.143 4.170 0.006 0.000 0.313 21 I C -0.398 175.712 176.117 -0.011 0.000 1.122 21 I CA -1.601 59.687 61.300 -0.020 0.000 0.987 21 I CB 1.640 39.607 38.000 -0.054 0.000 1.236 21 I HN 0.592 nan 8.210 nan 0.000 0.453 22 A N 1.937 124.744 122.820 -0.021 0.000 2.316 22 A HA 0.493 4.816 4.320 0.006 0.000 0.284 22 A C 0.268 177.841 177.584 -0.019 0.000 1.115 22 A CA -0.312 51.716 52.037 -0.014 0.000 0.812 22 A CB 0.708 19.697 19.000 -0.017 0.000 1.064 22 A HN 0.792 nan 8.150 nan 0.000 0.489 23 S N 0.806 116.504 115.700 -0.004 0.000 2.575 23 S HA 0.377 4.850 4.470 0.006 0.000 0.295 23 S C 1.441 176.029 174.600 -0.021 0.000 1.267 23 S CA 1.306 59.504 58.200 -0.005 0.000 1.074 23 S CB -0.393 62.812 63.200 0.009 0.000 0.829 23 S HN 2.445 nan 8.310 nan 0.000 0.497 24 G N 3.111 111.890 108.800 -0.035 0.000 2.175 24 G HA2 -0.242 3.722 3.960 0.006 0.000 0.244 24 G HA3 -0.242 3.722 3.960 0.006 0.000 0.244 24 G C -0.086 174.780 174.900 -0.057 0.000 0.982 24 G CA 0.294 45.368 45.100 -0.042 0.000 0.641 24 G HN 0.851 nan 8.290 nan 0.000 0.527 25 E N 0.854 121.014 120.200 -0.066 0.000 2.338 25 E HA 0.452 4.806 4.350 0.006 0.000 0.272 25 E C 0.432 176.969 176.600 -0.105 0.000 1.029 25 E CA -0.573 55.781 56.400 -0.078 0.000 0.872 25 E CB 0.389 30.044 29.700 -0.074 0.000 1.015 25 E HN 0.259 nan 8.360 nan 0.000 0.417 26 K N 5.058 125.395 120.400 -0.106 0.000 2.258 26 K HA 0.218 4.541 4.320 0.006 0.000 0.284 26 K C -0.727 175.772 176.600 -0.167 0.000 1.051 26 K CA -0.405 55.804 56.287 -0.130 0.000 0.923 26 K CB 0.507 32.939 32.500 -0.113 0.000 1.046 26 K HN 0.525 nan 8.250 nan 0.000 0.474 27 I N 3.372 123.813 120.570 -0.215 0.000 2.336 27 I HA 0.129 4.302 4.170 0.006 0.000 0.292 27 I C -0.080 175.827 176.117 -0.349 0.000 0.991 27 I CA -0.490 60.607 61.300 -0.339 0.000 1.227 27 I CB 1.913 39.617 38.000 -0.493 0.000 1.366 27 I HN 0.486 nan 8.210 nan 0.000 0.466 28 T N 6.575 120.932 114.554 -0.328 0.000 2.756 28 T HA 0.451 4.805 4.350 0.006 0.000 0.290 28 T C -0.433 174.131 174.700 -0.227 0.000 0.985 28 T CA -0.275 61.703 62.100 -0.203 0.000 0.955 28 T CB 0.166 68.967 68.868 -0.112 0.000 0.930 28 T HN 0.100 nan 8.240 nan 0.000 0.451 29 F N 3.238 123.195 119.950 0.011 0.000 2.404 29 F HA 0.426 4.955 4.527 0.003 0.000 0.358 29 F C 0.856 176.714 175.800 0.096 0.000 1.120 29 F CA -0.641 57.409 58.000 0.082 0.000 1.144 29 F CB 0.906 39.996 39.000 0.150 0.000 1.133 29 F HN 0.146 nan 8.300 nan 0.000 0.495 30 K N 2.975 123.513 120.400 0.229 0.000 2.292 30 K HA 0.283 4.606 4.320 0.006 0.000 0.257 30 K C -0.655 176.045 176.600 0.166 0.000 0.940 30 K CA -0.911 55.467 56.287 0.152 0.000 0.811 30 K CB 1.018 33.570 32.500 0.086 0.000 1.120 30 K HN 0.467 nan 8.250 nan 0.000 0.428 31 N N 2.537 121.320 118.700 0.138 0.000 2.447 31 N HA -0.048 4.695 4.740 0.006 0.000 0.263 31 N C 0.284 175.926 175.510 0.219 0.000 1.226 31 N CA 0.466 53.629 53.050 0.188 0.000 0.906 31 N CB 0.817 39.273 38.487 -0.052 0.000 1.060 31 N HN 0.650 nan 8.380 nan 0.000 0.468 32 N N 1.564 120.460 118.700 0.327 0.000 2.594 32 N HA 0.326 5.069 4.740 0.006 0.000 0.237 32 N C -1.145 174.552 175.510 0.312 0.000 1.057 32 N CA 0.282 53.483 53.050 0.252 0.000 0.883 32 N CB 0.572 39.146 38.487 0.145 0.000 1.538 32 N HN 0.515 nan 8.380 nan 0.000 0.451 33 A N -2.020 120.976 122.820 0.294 0.000 2.608 33 A HA 0.569 4.892 4.320 0.006 0.000 0.292 33 A C 0.309 177.837 177.584 -0.094 0.000 1.066 33 A CA -0.206 51.847 52.037 0.027 0.000 0.676 33 A CB 0.492 19.484 19.000 -0.013 0.000 1.277 33 A HN 0.776 nan 8.150 nan 0.000 0.413 34 G N -0.396 108.094 108.800 -0.516 0.000 2.160 34 G HA2 -0.109 3.854 3.960 0.006 0.000 0.251 34 G HA3 -0.109 3.854 3.960 0.006 0.000 0.251 34 G C 0.063 174.635 174.900 -0.546 0.000 1.008 34 G CA 0.777 45.632 45.100 -0.408 0.000 0.724 34 G HN 1.919 nan 8.290 nan 0.000 0.514 35 F N 0.158 119.964 119.950 -0.239 0.000 2.399 35 F HA 0.710 5.240 4.527 0.005 0.000 0.313 35 F C -0.783 174.873 175.800 -0.240 0.000 1.202 35 F CA -2.827 54.867 58.000 -0.509 0.000 1.192 35 F CB -0.574 38.304 39.000 -0.204 0.000 1.256 35 F HN 0.024 nan 8.300 nan 0.000 0.558 36 P HA 0.289 nan 4.420 nan 0.000 0.276 36 P C -1.089 176.060 177.300 -0.252 0.000 1.252 36 P CA -0.067 63.030 63.100 -0.006 0.000 0.802 36 P CB 1.071 32.762 31.700 -0.014 0.000 1.035 37 H N 0.121 119.278 119.070 0.145 0.000 2.985 37 H HA 0.416 4.976 4.556 0.007 0.000 0.360 37 H C 0.004 175.332 175.328 0.000 0.000 1.221 37 H CA -0.352 55.744 56.048 0.080 0.000 1.121 37 H CB 2.163 31.991 29.762 0.109 0.000 1.854 37 H HN 0.547 nan 8.280 nan 0.000 0.551 38 N N -0.168 118.591 118.700 0.098 0.000 3.204 38 N HA 0.271 5.014 4.740 0.006 0.000 0.285 38 N C -1.747 173.707 175.510 -0.093 0.000 1.536 38 N CA -0.834 52.190 53.050 -0.044 0.000 0.832 38 N CB 1.025 39.445 38.487 -0.112 0.000 1.645 38 N HN 0.536 nan 8.380 nan 0.000 0.586 39 D N -0.808 119.419 120.400 -0.288 0.000 2.787 39 D HA 0.617 5.260 4.640 0.006 0.000 0.246 39 D C -1.140 174.897 176.300 -0.438 0.000 1.150 39 D CA -0.338 53.420 54.000 -0.403 0.000 0.864 39 D CB 2.136 42.446 40.800 -0.817 0.000 1.481 39 D HN 0.463 nan 8.370 nan 0.000 0.509 40 L N 1.765 122.680 121.223 -0.514 0.000 2.410 40 L HA 0.551 4.895 4.340 0.006 0.000 0.270 40 L C -1.518 175.019 176.870 -0.555 0.000 0.983 40 L CA -0.725 53.815 54.840 -0.500 0.000 0.822 40 L CB 1.384 42.989 42.059 -0.757 0.000 1.285 40 L HN 0.385 nan 8.230 nan 0.000 0.409 41 F N 1.844 121.699 119.950 -0.158 0.000 2.385 41 F HA 0.261 4.791 4.527 0.006 0.000 0.336 41 F C 0.603 176.427 175.800 0.041 0.000 1.100 41 F CA -0.329 57.684 58.000 0.021 0.000 1.116 41 F CB 0.823 39.899 39.000 0.127 0.000 1.166 41 F HN 0.370 nan 8.300 nan 0.000 0.511 42 D N 2.915 123.496 120.400 0.302 0.000 2.338 42 D HA 0.024 4.668 4.640 0.006 0.000 0.255 42 D C 1.001 177.430 176.300 0.215 0.000 1.237 42 D CA -0.177 53.999 54.000 0.295 0.000 0.883 42 D CB 0.888 41.857 40.800 0.282 0.000 1.087 42 D HN 0.666 nan 8.370 nan 0.000 0.485 43 K N 2.768 123.269 120.400 0.169 0.000 2.286 43 K HA -0.184 4.139 4.320 0.006 0.000 0.203 43 K C 1.003 177.649 176.600 0.076 0.000 1.045 43 K CA 1.162 57.516 56.287 0.110 0.000 0.935 43 K CB 0.152 32.705 32.500 0.089 0.000 0.737 43 K HN 0.109 nan 8.250 nan 0.000 0.460 44 K N 0.423 120.871 120.400 0.079 0.000 2.379 44 K HA 0.105 4.428 4.320 0.006 0.000 0.194 44 K C 0.233 176.856 176.600 0.038 0.000 1.031 44 K CA 0.388 56.704 56.287 0.048 0.000 1.037 44 K CB 0.707 33.232 32.500 0.042 0.000 0.824 44 K HN 0.126 nan 8.250 nan 0.000 0.516 45 E N 1.081 121.318 120.200 0.062 0.000 3.646 45 E HA 0.093 4.447 4.350 0.006 0.000 0.211 45 E C -0.820 175.798 176.600 0.030 0.000 1.034 45 E CA -0.062 56.366 56.400 0.046 0.000 1.341 45 E CB 0.813 30.556 29.700 0.072 0.000 1.202 45 E HN 0.032 nan 8.360 nan 0.000 0.447 46 V N -2.497 117.392 119.914 -0.041 0.000 3.001 46 V HA 0.702 4.825 4.120 0.006 0.000 0.314 46 V C -2.662 173.271 176.094 -0.270 0.000 1.099 46 V CA -2.734 59.423 62.300 -0.237 0.000 0.989 46 V CB 1.491 33.211 31.823 -0.172 0.000 1.040 46 V HN -0.125 nan 8.190 nan 0.000 0.434 47 P HA 0.333 nan 4.420 nan 0.000 0.270 47 P C -0.145 177.068 177.300 -0.145 0.000 1.227 47 P CA 0.237 63.187 63.100 -0.249 0.000 0.788 47 P CB 0.189 31.725 31.700 -0.274 0.000 0.926 48 A N 1.253 124.022 122.820 -0.085 0.000 2.462 48 A HA 0.444 4.768 4.320 0.006 0.000 0.243 48 A C 1.498 179.058 177.584 -0.041 0.000 1.076 48 A CA 0.650 52.657 52.037 -0.051 0.000 0.773 48 A CB -1.187 17.793 19.000 -0.033 0.000 1.010 48 A HN 0.882 nan 8.150 nan 0.000 0.493 49 G N 0.516 109.300 108.800 -0.028 0.000 2.225 49 G HA2 -0.194 3.770 3.960 0.006 0.000 0.254 49 G HA3 -0.194 3.770 3.960 0.006 0.000 0.254 49 G C 0.301 175.193 174.900 -0.014 0.000 0.988 49 G CA 0.170 45.260 45.100 -0.017 0.000 0.625 49 G HN 1.413 nan 8.290 nan 0.000 0.527 50 V N 1.906 121.804 119.914 -0.026 0.000 2.530 50 V HA 0.430 4.553 4.120 0.006 0.000 0.282 50 V C 0.176 176.266 176.094 -0.007 0.000 1.048 50 V CA -0.115 62.177 62.300 -0.013 0.000 0.997 50 V CB 1.691 33.498 31.823 -0.027 0.000 0.987 50 V HN 0.348 nan 8.190 nan 0.000 0.477 51 D N 4.258 124.657 120.400 -0.001 0.000 2.380 51 D HA 0.163 4.806 4.640 0.006 0.000 0.230 51 D C 0.742 177.048 176.300 0.010 0.000 1.154 51 D CA -0.099 53.906 54.000 0.007 0.000 0.859 51 D CB 1.780 42.585 40.800 0.007 0.000 1.045 51 D HN 0.240 nan 8.370 nan 0.000 0.495 52 V N 3.588 123.519 119.914 0.029 0.000 2.568 52 V HA -0.229 3.895 4.120 0.006 0.000 0.253 52 V C 2.439 178.571 176.094 0.063 0.000 1.072 52 V CA 2.510 64.845 62.300 0.059 0.000 1.084 52 V CB -0.481 31.405 31.823 0.104 0.000 0.676 52 V HN 0.799 nan 8.190 nan 0.000 0.469 53 T N -3.028 111.553 114.554 0.045 0.000 3.035 53 T HA -0.169 4.185 4.350 0.006 0.000 0.268 53 T C 1.825 176.549 174.700 0.040 0.000 1.109 53 T CA 1.286 63.411 62.100 0.041 0.000 1.119 53 T CB -0.199 68.687 68.868 0.031 0.000 0.900 53 T HN 0.438 nan 8.240 nan 0.000 0.503 54 K N 0.917 121.336 120.400 0.031 0.000 2.314 54 K HA 0.181 4.504 4.320 0.006 0.000 0.198 54 K C 2.022 178.649 176.600 0.046 0.000 1.045 54 K CA 0.828 57.133 56.287 0.031 0.000 0.988 54 K CB -0.035 32.472 32.500 0.012 0.000 0.783 54 K HN 0.715 nan 8.250 nan 0.000 0.484 55 I N -2.682 117.903 120.570 0.026 0.000 4.070 55 I HA 0.166 4.339 4.170 0.006 0.000 0.328 55 I C 0.078 176.335 176.117 0.234 0.000 1.298 55 I CA -0.412 60.899 61.300 0.017 0.000 1.173 55 I CB 0.721 38.548 38.000 -0.288 0.000 1.051 55 I HN -0.222 nan 8.210 nan 0.000 0.409 56 S N 1.967 117.795 115.700 0.214 0.000 2.616 56 S HA 0.529 5.002 4.470 0.006 0.000 0.277 56 S C 0.021 174.607 174.600 -0.023 0.000 1.234 56 S CA -0.584 57.726 58.200 0.183 0.000 1.028 56 S CB 1.321 64.589 63.200 0.113 0.000 0.988 56 S HN 0.172 nan 8.310 nan 0.000 0.522 57 M N 2.829 122.245 119.600 -0.306 0.000 2.248 57 M HA 0.182 4.666 4.480 0.006 0.000 0.337 57 M C -2.242 173.959 176.300 -0.166 0.000 1.121 57 M CA -1.512 53.570 55.300 -0.363 0.000 1.155 57 M CB -0.312 31.962 32.600 -0.543 0.000 1.514 57 M HN 0.305 nan 8.290 nan 0.000 0.452 58 P HA -0.024 nan 4.420 nan 0.000 0.265 58 P C -0.063 177.192 177.300 -0.075 0.000 1.193 58 P CA 0.252 63.314 63.100 -0.064 0.000 0.765 58 P CB 0.466 32.140 31.700 -0.042 0.000 0.823 59 E N 2.304 122.475 120.200 -0.048 0.000 2.171 59 E HA -0.259 4.094 4.350 0.006 0.000 0.197 59 E C 1.371 177.950 176.600 -0.036 0.000 0.997 59 E CA 1.475 57.853 56.400 -0.036 0.000 0.810 59 E CB 0.058 29.759 29.700 0.002 0.000 0.738 59 E HN 0.466 nan 8.360 nan 0.000 0.467 60 E N 0.176 120.356 120.200 -0.033 0.000 2.474 60 E HA 0.047 4.400 4.350 0.006 0.000 0.195 60 E C -0.429 176.147 176.600 -0.040 0.000 1.039 60 E CA 0.070 56.451 56.400 -0.031 0.000 0.881 60 E CB -0.216 29.472 29.700 -0.020 0.000 0.970 60 E HN 0.065 nan 8.360 nan 0.000 0.486 61 D N 0.805 121.172 120.400 -0.054 0.000 2.345 61 D HA 0.355 4.998 4.640 0.006 0.000 0.247 61 D C -0.636 175.623 176.300 -0.068 0.000 1.108 61 D CA -0.217 53.748 54.000 -0.059 0.000 0.894 61 D CB 0.856 41.612 40.800 -0.074 0.000 1.203 61 D HN -0.044 nan 8.370 nan 0.000 0.430 62 L N 1.736 122.930 121.223 -0.049 0.000 2.370 62 L HA 0.438 4.781 4.340 0.006 0.000 0.266 62 L C -0.625 176.230 176.870 -0.026 0.000 1.002 62 L CA -0.667 54.150 54.840 -0.039 0.000 0.818 62 L CB 1.759 43.798 42.059 -0.033 0.000 1.325 62 L HN 0.301 nan 8.230 nan 0.000 0.418 63 L N 3.507 124.727 121.223 -0.005 0.000 2.261 63 L HA 0.407 4.750 4.340 0.006 0.000 0.289 63 L C 0.861 177.710 176.870 -0.035 0.000 1.059 63 L CA -0.214 54.621 54.840 -0.007 0.000 0.816 63 L CB 0.429 42.511 42.059 0.037 0.000 1.191 63 L HN 0.599 nan 8.230 nan 0.000 0.431 64 N N 1.838 120.493 118.700 -0.075 0.000 2.414 64 N HA 0.143 4.887 4.740 0.006 0.000 0.177 64 N C 0.359 175.745 175.510 -0.206 0.000 1.062 64 N CA 0.186 53.202 53.050 -0.056 0.000 0.890 64 N CB 0.964 39.438 38.487 -0.021 0.000 1.070 64 N HN 0.630 nan 8.380 nan 0.000 0.454 65 A N 1.914 124.536 122.820 -0.330 0.000 2.330 65 A HA 0.592 4.915 4.320 0.006 0.000 0.329 65 A C -2.490 174.687 177.584 -0.678 0.000 1.135 65 A CA -1.554 50.245 52.037 -0.395 0.000 0.817 65 A CB 0.786 19.682 19.000 -0.172 0.000 1.269 65 A HN -0.133 nan 8.150 nan 0.000 0.469 66 P HA 0.193 nan 4.420 nan 0.000 0.265 66 P C 0.912 178.092 177.300 -0.201 0.000 1.193 66 P CA 1.779 64.650 63.100 -0.380 0.000 0.765 66 P CB 0.721 32.395 31.700 -0.043 0.000 0.823 67 G N 1.699 110.419 108.800 -0.132 0.000 2.199 67 G HA2 -0.244 3.719 3.960 0.006 0.000 0.254 67 G HA3 -0.244 3.719 3.960 0.006 0.000 0.254 67 G C 0.175 175.046 174.900 -0.050 0.000 0.982 67 G CA -0.108 44.960 45.100 -0.054 0.000 0.632 67 G HN 0.580 nan 8.290 nan 0.000 0.529 68 E N 0.850 120.993 120.200 -0.096 0.000 2.418 68 E HA 0.446 4.800 4.350 0.006 0.000 0.261 68 E C 0.249 176.866 176.600 0.028 0.000 1.070 68 E CA 0.461 56.836 56.400 -0.041 0.000 0.931 68 E CB 0.403 30.061 29.700 -0.070 0.000 0.954 68 E HN 0.591 nan 8.360 nan 0.000 0.439 69 E N 0.862 121.102 120.200 0.067 0.000 2.367 69 E HA 0.330 4.683 4.350 0.006 0.000 0.273 69 E C -1.642 175.077 176.600 0.197 0.000 0.903 69 E CA -0.817 55.654 56.400 0.120 0.000 0.764 69 E CB 1.958 31.698 29.700 0.066 0.000 1.252 69 E HN 0.347 nan 8.360 nan 0.000 0.446 70 Y N 0.563 120.934 120.300 0.117 0.000 2.386 70 Y HA 0.431 4.984 4.550 0.004 0.000 0.334 70 Y C -1.449 174.564 175.900 0.189 0.000 1.002 70 Y CA -0.472 57.701 58.100 0.123 0.000 1.068 70 Y CB 1.678 40.197 38.460 0.100 0.000 1.203 70 Y HN 0.404 nan 8.280 nan 0.000 0.443 71 S N 4.639 120.001 115.700 -0.564 0.000 2.532 71 S HA 0.828 5.301 4.470 0.006 0.000 0.301 71 S C -1.527 172.707 174.600 -0.610 0.000 1.083 71 S CA -0.761 57.185 58.200 -0.423 0.000 1.025 71 S CB 1.874 64.939 63.200 -0.224 0.000 1.056 71 S HN 0.653 nan 8.310 nan 0.000 0.494 72 V N 2.685 122.402 119.914 -0.329 0.000 2.969 72 V HA 0.719 4.842 4.120 0.006 0.000 0.304 72 V C -0.863 175.137 176.094 -0.158 0.000 1.192 72 V CA -0.543 61.622 62.300 -0.225 0.000 0.962 72 V CB 2.319 34.081 31.823 -0.101 0.000 1.045 72 V HN 1.031 nan 8.190 nan 0.000 0.428 73 T N 5.196 119.666 114.554 -0.140 0.000 2.795 73 T HA 0.736 5.090 4.350 0.006 0.000 0.282 73 T C -0.620 173.991 174.700 -0.148 0.000 0.980 73 T CA -0.588 61.433 62.100 -0.131 0.000 1.012 73 T CB 1.096 69.905 68.868 -0.098 0.000 0.936 73 T HN 0.589 nan 8.240 nan 0.000 0.457 74 L N 3.766 124.882 121.223 -0.178 0.000 2.307 74 L HA 0.470 4.813 4.340 0.006 0.000 0.284 74 L C 1.478 178.290 176.870 -0.097 0.000 1.023 74 L CA -0.835 53.880 54.840 -0.207 0.000 0.810 74 L CB 2.057 43.854 42.059 -0.438 0.000 1.231 74 L HN 1.061 nan 8.230 nan 0.000 0.423 75 T N -2.653 111.884 114.554 -0.028 0.000 3.056 75 T HA 0.148 4.502 4.350 0.006 0.000 0.243 75 T C 0.588 175.321 174.700 0.057 0.000 0.995 75 T CA -0.338 61.766 62.100 0.006 0.000 1.091 75 T CB 0.250 69.117 68.868 -0.001 0.000 0.990 75 T HN 0.319 nan 8.240 nan 0.000 0.464 76 E N 2.650 122.918 120.200 0.113 0.000 2.324 76 E HA 0.253 4.606 4.350 0.006 0.000 0.271 76 E C -0.275 176.428 176.600 0.173 0.000 1.028 76 E CA 0.055 56.526 56.400 0.117 0.000 0.890 76 E CB 0.910 30.663 29.700 0.088 0.000 1.004 76 E HN 0.498 nan 8.360 nan 0.000 0.431 77 K N 1.013 121.473 120.400 0.100 0.000 2.258 77 K HA 0.455 4.778 4.320 0.006 0.000 0.264 77 K C 0.589 177.242 176.600 0.088 0.000 1.007 77 K CA 0.165 56.516 56.287 0.107 0.000 0.941 77 K CB 0.778 33.313 32.500 0.059 0.000 0.966 77 K HN 0.751 nan 8.250 nan 0.000 0.480 78 G N 0.521 109.392 108.800 0.117 0.000 2.315 78 G HA2 -0.115 3.848 3.960 0.006 0.000 0.296 78 G HA3 -0.115 3.848 3.960 0.006 0.000 0.296 78 G C -1.217 173.762 174.900 0.131 0.000 1.289 78 G CA -1.009 44.125 45.100 0.056 0.000 0.996 78 G HN 0.430 nan 8.290 nan 0.000 0.487 79 T N 0.784 115.367 114.554 0.048 0.000 2.794 79 T HA 0.662 5.015 4.350 0.006 0.000 0.280 79 T C -1.270 173.489 174.700 0.098 0.000 0.987 79 T CA 0.079 62.264 62.100 0.141 0.000 0.993 79 T CB 1.003 69.922 68.868 0.085 0.000 0.939 79 T HN 0.451 nan 8.240 nan 0.000 0.449 80 Y N 1.590 121.993 120.300 0.173 0.000 2.376 80 Y HA 0.499 5.051 4.550 0.004 0.000 0.340 80 Y C 0.515 176.587 175.900 0.286 0.000 0.965 80 Y CA -1.110 57.161 58.100 0.285 0.000 1.078 80 Y CB 1.491 40.215 38.460 0.440 0.000 1.193 80 Y HN 0.327 nan 8.280 nan 0.000 0.452 81 K N 3.892 124.512 120.400 0.368 0.000 2.207 81 K HA 0.649 4.972 4.320 0.006 0.000 0.255 81 K C -1.381 175.307 176.600 0.146 0.000 0.941 81 K CA -0.693 55.667 56.287 0.121 0.000 0.825 81 K CB 1.631 34.172 32.500 0.068 0.000 1.119 81 K HN 0.599 nan 8.250 nan 0.000 0.430 82 F N 0.466 120.339 119.950 -0.128 0.000 2.643 82 F HA 0.655 5.187 4.527 0.008 0.000 0.314 82 F C -1.090 174.611 175.800 -0.165 0.000 1.096 82 F CA -1.315 56.429 58.000 -0.427 0.000 0.953 82 F CB 0.803 39.128 39.000 -1.124 0.000 1.345 82 F HN 0.534 nan 8.300 nan 0.000 0.468 83 Y N -0.945 119.382 120.300 0.046 0.000 2.638 83 Y HA 0.624 5.177 4.550 0.004 0.000 0.335 83 Y C -1.370 174.705 175.900 0.292 0.000 1.155 83 Y CA -2.266 55.959 58.100 0.209 0.000 1.046 83 Y CB 0.839 39.358 38.460 0.097 0.000 1.303 83 Y HN 1.043 nan 8.280 nan 0.000 0.460 84 C N 2.613 122.221 119.300 0.512 0.000 2.285 84 C HA 0.758 5.221 4.460 0.006 0.000 0.335 84 C C 1.635 176.798 174.990 0.289 0.000 1.267 84 C CA 0.288 59.475 59.018 0.281 0.000 1.762 84 C CB -0.549 27.302 27.740 0.186 0.000 2.365 84 C HN 1.105 nan 8.230 nan 0.000 0.527 85 A N 7.590 130.517 122.820 0.178 0.000 1.892 85 A HA -0.030 4.293 4.320 0.006 0.000 0.218 85 A C 0.009 177.632 177.584 0.066 0.000 1.188 85 A CA 2.053 54.202 52.037 0.186 0.000 0.631 85 A CB -1.525 17.524 19.000 0.082 0.000 0.822 85 A HN 0.833 nan 8.150 nan 0.000 0.447 86 P HA -0.088 nan 4.420 nan 0.000 0.225 86 P C 0.143 177.302 177.300 -0.234 0.000 1.156 86 P CA 1.271 64.235 63.100 -0.227 0.000 0.787 86 P CB -0.303 31.142 31.700 -0.423 0.000 0.802 87 H N -1.353 117.767 119.070 0.083 0.000 2.486 87 H HA 0.446 5.006 4.556 0.007 0.000 0.284 87 H C 1.687 177.053 175.328 0.064 0.000 1.103 87 H CA -0.085 56.001 56.048 0.063 0.000 1.089 87 H CB 0.320 30.126 29.762 0.074 0.000 1.603 87 H HN 0.037 nan 8.280 nan 0.000 0.557 88 A N 0.487 123.397 122.820 0.151 0.000 1.930 88 A HA -0.045 4.278 4.320 0.006 0.000 0.217 88 A C 2.481 180.071 177.584 0.009 0.000 1.175 88 A CA 1.438 53.522 52.037 0.079 0.000 0.627 88 A CB -0.720 18.261 19.000 -0.030 0.000 0.815 88 A HN 0.514 nan 8.150 nan 0.000 0.443 89 G N -1.204 107.604 108.800 0.014 0.000 2.650 89 G HA2 0.228 4.192 3.960 0.006 0.000 0.214 89 G HA3 0.228 4.192 3.960 0.006 0.000 0.214 89 G C 1.249 176.161 174.900 0.020 0.000 1.136 89 G CA 0.877 45.976 45.100 -0.001 0.000 0.789 89 G HN 0.739 nan 8.290 nan 0.000 0.536 90 A N -0.513 122.339 122.820 0.053 0.000 2.251 90 A HA 0.508 4.832 4.320 0.006 0.000 0.209 90 A C 1.841 179.440 177.584 0.025 0.000 1.187 90 A CA 1.196 53.259 52.037 0.043 0.000 0.823 90 A CB -0.207 18.834 19.000 0.068 0.000 0.846 90 A HN 1.401 nan 8.150 nan 0.000 0.486 91 G N -1.570 107.250 108.800 0.033 0.000 2.184 91 G HA2 -0.214 3.749 3.960 0.006 0.000 0.206 91 G HA3 -0.214 3.749 3.960 0.006 0.000 0.206 91 G C 0.268 175.200 174.900 0.054 0.000 0.995 91 G CA 0.138 45.254 45.100 0.028 0.000 0.651 91 G HN 0.503 nan 8.290 nan 0.000 0.511 92 M N 1.958 121.606 119.600 0.080 0.000 3.011 92 M HA 0.563 5.046 4.480 0.006 0.000 0.292 92 M C -0.551 175.939 176.300 0.318 0.000 1.440 92 M CA 0.061 55.414 55.300 0.089 0.000 1.552 92 M CB 0.136 32.734 32.600 -0.003 0.000 1.187 92 M HN -0.014 nan 8.290 nan 0.000 0.520 93 V N 2.428 122.541 119.914 0.331 0.000 2.925 93 V HA 0.944 5.068 4.120 0.006 0.000 0.311 93 V C 0.144 176.245 176.094 0.011 0.000 1.104 93 V CA -0.760 61.673 62.300 0.222 0.000 0.954 93 V CB 2.151 34.013 31.823 0.065 0.000 1.022 93 V HN 0.757 nan 8.190 nan 0.000 0.427 94 G N 2.041 110.477 108.800 -0.608 0.000 2.727 94 G HA2 0.761 4.724 3.960 0.006 0.000 0.289 94 G HA3 0.761 4.724 3.960 0.006 0.000 0.289 94 G C -1.796 172.375 174.900 -1.216 0.000 1.418 94 G CA -0.686 43.838 45.100 -0.960 0.000 0.818 94 G HN 0.667 nan 8.290 nan 0.000 0.486 95 K N -0.835 119.144 120.400 -0.701 0.000 2.501 95 K HA 0.634 4.958 4.320 0.006 0.000 0.252 95 K C -2.005 174.666 176.600 0.117 0.000 0.934 95 K CA -0.709 55.435 56.287 -0.238 0.000 0.797 95 K CB 2.920 35.363 32.500 -0.095 0.000 1.270 95 K HN 0.580 nan 8.250 nan 0.000 0.431 96 V N 2.822 122.935 119.914 0.331 0.000 2.638 96 V HA 0.544 4.667 4.120 0.006 0.000 0.306 96 V C -1.341 174.916 176.094 0.271 0.000 1.052 96 V CA -0.172 62.309 62.300 0.302 0.000 0.885 96 V CB 2.161 34.176 31.823 0.320 0.000 0.999 96 V HN 0.874 nan 8.190 nan 0.000 0.424 97 T N 6.099 120.760 114.554 0.177 0.000 2.771 97 T HA 0.537 4.890 4.350 0.006 0.000 0.281 97 T C -0.512 174.268 174.700 0.133 0.000 0.982 97 T CA -0.239 61.964 62.100 0.170 0.000 0.978 97 T CB 1.337 70.271 68.868 0.108 0.000 0.930 97 T HN 0.536 nan 8.240 nan 0.000 0.447 98 V N 5.206 125.223 119.914 0.172 0.000 2.370 98 V HA 0.373 4.497 4.120 0.006 0.000 0.279 98 V C 0.217 176.365 176.094 0.090 0.000 1.029 98 V CA -0.710 61.656 62.300 0.110 0.000 0.870 98 V CB 0.970 32.885 31.823 0.153 0.000 0.984 98 V HN 0.825 nan 8.190 nan 0.000 0.451 99 N N 0.000 118.731 118.700 0.052 0.000 1.763 99 N HA 0.000 4.743 4.740 0.006 0.000 0.220 99 N CA 0.000 53.074 53.050 0.040 0.000 0.885 99 N CB 0.000 38.505 38.487 0.030 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667