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 3oug_1_C DATA FIRST_RESID 2 DATA SEQUENCE LISVLKSKIS YATVTGKDLF YXXSITIDSE IXKQANIIEN EKVQVVNLNN DATA SEQUENCE GERLETYVIK GEPNSKTIAL NGPAARRCEI GDQLFIISYT QVDPTRENIK DATA SEQUENCE PKLVDLK 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.870 176.870 -0.000 0.000 1.165 2 L CA 0.000 54.841 54.840 0.002 0.000 0.813 2 L CB 0.000 42.061 42.059 0.003 0.000 0.961 3 I N -2.055 118.517 120.570 0.004 0.000 2.892 3 I HA 0.743 4.912 4.170 -0.000 0.000 0.306 3 I C -0.473 175.650 176.117 0.009 0.000 1.078 3 I CA -0.621 60.679 61.300 0.001 0.000 1.032 3 I CB 2.359 40.360 38.000 0.003 0.000 1.229 3 I HN 0.410 nan 8.210 nan 0.000 0.435 4 S N 2.842 118.540 115.700 -0.003 0.000 2.499 4 S HA 0.664 5.134 4.470 -0.000 0.000 0.279 4 S C -0.251 174.391 174.600 0.070 0.000 1.219 4 S CA -0.600 57.610 58.200 0.016 0.000 1.062 4 S CB 1.384 64.537 63.200 -0.079 0.000 0.978 4 S HN 0.620 nan 8.310 nan 0.000 0.489 5 V N 1.826 121.830 119.914 0.149 0.000 2.962 5 V HA 0.685 4.805 4.120 -0.000 0.000 0.313 5 V C -0.538 175.701 176.094 0.242 0.000 1.099 5 V CA -1.377 61.027 62.300 0.174 0.000 0.971 5 V CB 1.474 33.347 31.823 0.084 0.000 1.028 5 V HN 0.643 nan 8.190 nan 0.000 0.430 6 L N 3.663 124.981 121.223 0.158 0.000 2.513 6 L HA 0.330 4.670 4.340 -0.000 0.000 0.272 6 L C 1.287 178.119 176.870 -0.063 0.000 1.187 6 L CA 1.060 55.864 54.840 -0.059 0.000 0.895 6 L CB 0.574 42.580 42.059 -0.089 0.000 1.147 6 L HN 1.036 nan 8.230 nan 0.000 0.483 7 K N 1.237 121.568 120.400 -0.115 0.000 2.350 7 K HA 0.337 4.657 4.320 -0.000 0.000 0.196 7 K C -0.094 176.451 176.600 -0.091 0.000 1.084 7 K CA -0.046 56.199 56.287 -0.071 0.000 0.967 7 K CB 0.348 32.828 32.500 -0.033 0.000 0.950 7 K HN 0.492 nan 8.250 nan 0.000 0.512 8 S N 0.214 115.830 115.700 -0.139 0.000 2.536 8 S HA 0.376 4.846 4.470 -0.000 0.000 0.271 8 S C -1.785 172.718 174.600 -0.162 0.000 1.134 8 S CA -0.959 57.168 58.200 -0.121 0.000 0.897 8 S CB 2.126 65.271 63.200 -0.091 0.000 1.094 8 S HN 0.269 nan 8.310 nan 0.000 0.473 9 K N 2.583 122.898 120.400 -0.141 0.000 2.581 9 K HA 0.527 4.847 4.320 -0.000 0.000 0.249 9 K C -1.755 174.758 176.600 -0.144 0.000 0.966 9 K CA -0.455 55.733 56.287 -0.164 0.000 0.811 9 K CB 0.948 33.324 32.500 -0.207 0.000 1.223 9 K HN 0.651 nan 8.250 nan 0.000 0.438 10 I N 3.024 123.522 120.570 -0.119 0.000 2.312 10 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 10 I C -0.299 175.744 176.117 -0.123 0.000 1.008 10 I CA -0.431 60.816 61.300 -0.087 0.000 1.226 10 I CB 1.855 39.832 38.000 -0.038 0.000 1.371 10 I HN 0.467 nan 8.210 nan 0.000 0.468 11 S N 4.772 120.377 115.700 -0.159 0.000 2.509 11 S HA 0.460 4.930 4.470 -0.000 0.000 0.297 11 S C -0.546 174.117 174.600 0.104 0.000 1.118 11 S CA -0.393 57.639 58.200 -0.280 0.000 1.074 11 S CB 0.687 63.571 63.200 -0.527 0.000 1.038 11 S HN 0.592 nan 8.310 nan 0.000 0.498 12 Y N -1.065 119.403 120.300 0.280 0.000 3.477 12 Y HA -0.257 4.293 4.550 -0.000 0.000 0.216 12 Y C 0.620 176.581 175.900 0.101 0.000 1.296 12 Y CA 0.301 58.519 58.100 0.198 0.000 1.535 12 Y CB -2.252 36.291 38.460 0.138 0.000 1.482 12 Y HN 0.758 nan 8.280 nan 0.000 0.597 13 A N 0.385 123.300 122.820 0.158 0.000 2.404 13 A HA 0.544 4.864 4.320 -0.000 0.000 0.273 13 A C 0.628 178.255 177.584 0.072 0.000 1.144 13 A CA 0.171 52.263 52.037 0.091 0.000 0.806 13 A CB 0.215 19.245 19.000 0.051 0.000 1.080 13 A HN 0.287 nan 8.150 nan 0.000 0.509 14 T N 3.018 117.609 114.554 0.063 0.000 2.743 14 T HA 0.343 4.693 4.350 -0.000 0.000 0.293 14 T C 0.324 175.035 174.700 0.019 0.000 0.945 14 T CA -0.306 61.820 62.100 0.044 0.000 1.030 14 T CB 0.834 69.729 68.868 0.046 0.000 0.912 14 T HN 0.416 nan 8.240 nan 0.000 0.483 15 V N 4.847 124.764 119.914 0.005 0.000 2.540 15 V HA 0.062 4.182 4.120 -0.000 0.000 0.297 15 V C 1.765 177.857 176.094 -0.004 0.000 1.024 15 V CA 0.640 62.934 62.300 -0.009 0.000 1.105 15 V CB 0.432 32.243 31.823 -0.021 0.000 0.938 15 V HN 1.169 nan 8.190 nan 0.000 0.482 16 T N 0.912 115.462 114.554 -0.006 0.000 2.990 16 T HA 0.436 4.786 4.350 -0.000 0.000 0.250 16 T C 0.638 175.336 174.700 -0.003 0.000 1.041 16 T CA 0.438 62.537 62.100 -0.001 0.000 1.010 16 T CB 0.578 69.447 68.868 0.002 0.000 1.003 16 T HN 1.002 nan 8.240 nan 0.000 0.499 17 G N 0.859 109.653 108.800 -0.010 0.000 2.646 17 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 17 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 17 G C -2.271 172.616 174.900 -0.023 0.000 1.445 17 G CA -1.227 43.868 45.100 -0.009 0.000 0.814 17 G HN 0.513 nan 8.290 nan 0.000 0.495 18 K N -0.086 120.303 120.400 -0.019 0.000 2.543 18 K HA 0.640 4.960 4.320 -0.000 0.000 0.255 18 K C -2.300 174.290 176.600 -0.017 0.000 0.934 18 K CA -1.004 55.262 56.287 -0.035 0.000 0.810 18 K CB 3.023 35.496 32.500 -0.046 0.000 1.315 18 K HN 0.398 nan 8.250 nan 0.000 0.433 19 D N 3.317 123.705 120.400 -0.019 0.000 2.358 19 D HA 0.127 4.767 4.640 -0.000 0.000 0.253 19 D C 0.168 176.457 176.300 -0.018 0.000 1.288 19 D CA -0.680 53.335 54.000 0.026 0.000 0.950 19 D CB 1.572 42.443 40.800 0.118 0.000 1.197 19 D HN 0.527 nan 8.370 nan 0.000 0.550 20 L N 3.404 124.553 121.223 -0.123 0.000 1.989 20 L HA 0.126 4.466 4.340 -0.000 0.000 0.211 20 L C 0.526 177.189 176.870 -0.345 0.000 1.071 20 L CA 1.801 56.439 54.840 -0.336 0.000 0.749 20 L CB -0.377 41.311 42.059 -0.617 0.000 0.890 20 L HN 0.363 nan 8.230 nan 0.000 0.431 21 F N -0.440 119.556 119.950 0.076 0.000 2.560 21 F HA 0.212 4.739 4.527 -0.000 0.000 0.338 21 F C 0.425 176.288 175.800 0.105 0.000 1.201 21 F CA -0.996 57.050 58.000 0.077 0.000 1.291 21 F CB -1.258 37.767 39.000 0.041 0.000 1.627 21 F HN -0.004 nan 8.300 nan 0.000 0.588 26 I N 4.261 124.574 120.570 -0.428 0.000 2.436 26 I HA 0.552 4.722 4.170 -0.000 0.000 0.289 26 I C -0.456 175.524 176.117 -0.228 0.000 1.010 26 I CA -0.145 60.993 61.300 -0.270 0.000 1.098 26 I CB 1.909 39.805 38.000 -0.174 0.000 1.266 26 I HN 0.578 nan 8.210 nan 0.000 0.434 27 T N 8.242 122.686 114.554 -0.184 0.000 2.767 27 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 27 T C -0.237 174.424 174.700 -0.064 0.000 0.963 27 T CA -0.115 61.918 62.100 -0.111 0.000 1.019 27 T CB 0.523 69.338 68.868 -0.088 0.000 0.923 27 T HN 0.321 nan 8.240 nan 0.000 0.468 28 I N 2.532 123.079 120.570 -0.039 0.000 2.499 28 I HA 0.225 4.395 4.170 -0.000 0.000 0.288 28 I C -0.009 176.104 176.117 -0.007 0.000 1.048 28 I CA -1.135 60.151 61.300 -0.023 0.000 1.062 28 I CB 1.893 39.880 38.000 -0.023 0.000 1.238 28 I HN 0.512 nan 8.210 nan 0.000 0.426 29 D N 4.354 124.753 120.400 -0.002 0.000 2.923 29 D HA -0.132 4.508 4.640 -0.000 0.000 0.220 29 D C 1.351 177.653 176.300 0.005 0.000 1.099 29 D CA 0.670 54.673 54.000 0.004 0.000 0.807 29 D CB 0.999 41.802 40.800 0.005 0.000 1.155 29 D HN 0.688 nan 8.370 nan 0.000 0.524 30 S N 3.292 118.997 115.700 0.008 0.000 2.442 30 S HA -0.163 4.307 4.470 -0.000 0.000 0.236 30 S C 1.363 175.967 174.600 0.006 0.000 1.007 30 S CA 0.527 58.733 58.200 0.009 0.000 0.965 30 S CB 0.049 63.257 63.200 0.014 0.000 0.773 30 S HN 0.528 nan 8.310 nan 0.000 0.504 31 E N 1.143 121.347 120.200 0.005 0.000 2.158 31 E HA 0.207 4.557 4.350 -0.000 0.000 0.191 31 E C 1.093 177.694 176.600 0.000 0.000 0.982 31 E CA 0.151 56.553 56.400 0.003 0.000 0.823 31 E CB -0.243 29.460 29.700 0.004 0.000 0.766 31 E HN 0.620 nan 8.360 nan 0.000 0.468 35 Q N 0.510 120.305 119.800 -0.008 0.000 2.112 35 Q HA -0.074 4.266 4.340 -0.000 0.000 0.206 35 Q C 1.596 177.585 176.000 -0.018 0.000 0.987 35 Q CA 2.040 57.836 55.803 -0.012 0.000 0.858 35 Q CB -0.042 28.689 28.738 -0.011 0.000 0.905 35 Q HN 0.440 nan 8.270 nan 0.000 0.420 36 A N 0.666 123.473 122.820 -0.021 0.000 2.251 36 A HA -0.025 4.295 4.320 -0.000 0.000 0.209 36 A C 0.581 178.148 177.584 -0.029 0.000 1.187 36 A CA 0.447 52.465 52.037 -0.032 0.000 0.823 36 A CB -0.127 18.850 19.000 -0.037 0.000 0.846 36 A HN 0.546 nan 8.150 nan 0.000 0.486 37 N N -1.053 117.635 118.700 -0.019 0.000 2.735 37 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 37 N C -0.689 174.813 175.510 -0.013 0.000 1.083 37 N CA 0.779 53.820 53.050 -0.014 0.000 0.703 37 N CB -1.836 36.641 38.487 -0.016 0.000 1.005 37 N HN 0.544 nan 8.380 nan 0.000 0.550 38 I N 1.262 121.826 120.570 -0.011 0.000 2.377 38 I HA 0.407 4.577 4.170 -0.000 0.000 0.293 38 I C 1.081 177.201 176.117 0.006 0.000 0.987 38 I CA -1.117 60.180 61.300 -0.005 0.000 1.185 38 I CB 1.068 39.062 38.000 -0.011 0.000 1.341 38 I HN 0.172 nan 8.210 nan 0.000 0.455 39 I N 1.727 122.306 120.570 0.015 0.000 2.707 39 I HA 0.485 4.655 4.170 -0.000 0.000 0.309 39 I C 0.194 176.334 176.117 0.037 0.000 1.001 39 I CA -0.768 60.545 61.300 0.022 0.000 1.129 39 I CB 1.385 39.397 38.000 0.020 0.000 1.308 39 I HN 0.581 nan 8.210 nan 0.000 0.466 40 E N 3.991 124.216 120.200 0.042 0.000 2.608 40 E HA -0.120 4.230 4.350 -0.000 0.000 0.259 40 E C -0.145 176.500 176.600 0.076 0.000 0.951 40 E CA 0.576 57.014 56.400 0.063 0.000 0.945 40 E CB 0.103 29.836 29.700 0.055 0.000 0.916 40 E HN 0.856 nan 8.360 nan 0.000 0.477 41 N N 1.781 120.561 118.700 0.135 0.000 2.909 41 N HA -0.235 4.505 4.740 -0.000 0.000 0.242 41 N C -0.500 175.077 175.510 0.112 0.000 0.975 41 N CA 1.309 54.441 53.050 0.136 0.000 0.921 41 N CB -1.090 37.405 38.487 0.013 0.000 1.112 41 N HN 0.725 nan 8.380 nan 0.000 0.581 42 E N 1.662 121.923 120.200 0.101 0.000 2.360 42 E HA 0.110 4.460 4.350 -0.000 0.000 0.269 42 E C 0.274 176.940 176.600 0.111 0.000 1.022 42 E CA -0.276 56.172 56.400 0.080 0.000 0.887 42 E CB 0.666 30.396 29.700 0.051 0.000 0.990 42 E HN 0.087 nan 8.360 nan 0.000 0.426 43 K N 3.509 123.968 120.400 0.099 0.000 2.368 43 K HA 0.192 4.512 4.320 -0.000 0.000 0.282 43 K C -0.836 175.817 176.600 0.087 0.000 1.035 43 K CA -0.472 55.880 56.287 0.109 0.000 0.973 43 K CB 0.578 33.135 32.500 0.096 0.000 0.957 43 K HN 0.375 nan 8.250 nan 0.000 0.474 44 V N 0.777 120.736 119.914 0.074 0.000 3.007 44 V HA 0.371 4.491 4.120 -0.000 0.000 0.311 44 V C -1.009 175.124 176.094 0.064 0.000 1.120 44 V CA -1.169 61.162 62.300 0.053 0.000 0.980 44 V CB 1.630 33.459 31.823 0.011 0.000 1.033 44 V HN 0.886 nan 8.190 nan 0.000 0.429 45 Q N 1.575 121.426 119.800 0.086 0.000 2.256 45 Q HA 0.676 5.016 4.340 -0.000 0.000 0.254 45 Q C -1.474 174.552 176.000 0.043 0.000 0.916 45 Q CA -0.497 55.360 55.803 0.091 0.000 0.932 45 Q CB 1.842 30.693 28.738 0.188 0.000 1.207 45 Q HN 0.809 nan 8.270 nan 0.000 0.426 46 V N 5.147 125.074 119.914 0.021 0.000 2.444 46 V HA 0.455 4.575 4.120 -0.000 0.000 0.294 46 V C -0.403 175.685 176.094 -0.010 0.000 1.022 46 V CA -0.722 61.577 62.300 -0.001 0.000 0.850 46 V CB 1.500 33.306 31.823 -0.029 0.000 0.992 46 V HN 0.651 nan 8.190 nan 0.000 0.426 47 V N 1.565 121.468 119.914 -0.019 0.000 2.735 47 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 47 V C -0.612 175.392 176.094 -0.151 0.000 1.061 47 V CA -0.693 61.566 62.300 -0.068 0.000 0.913 47 V CB 2.132 33.925 31.823 -0.050 0.000 1.005 47 V HN 0.754 nan 8.190 nan 0.000 0.428 48 N N 3.180 121.785 118.700 -0.159 0.000 2.443 48 N HA 0.467 5.207 4.740 -0.000 0.000 0.269 48 N C 0.399 175.782 175.510 -0.210 0.000 0.985 48 N CA -0.571 52.377 53.050 -0.169 0.000 0.921 48 N CB 1.901 40.325 38.487 -0.106 0.000 1.195 48 N HN 0.862 nan 8.380 nan 0.000 0.492 49 L N 2.860 123.917 121.223 -0.276 0.000 2.201 49 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 49 L C 1.925 178.711 176.870 -0.139 0.000 1.105 49 L CA 0.778 55.459 54.840 -0.265 0.000 0.775 49 L CB -0.094 41.784 42.059 -0.302 0.000 0.913 49 L HN 0.586 nan 8.230 nan 0.000 0.440 50 N N 0.494 119.132 118.700 -0.103 0.000 2.173 50 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 50 N C 1.071 176.546 175.510 -0.058 0.000 1.025 50 N CA 1.586 54.598 53.050 -0.062 0.000 0.852 50 N CB -0.069 38.391 38.487 -0.046 0.000 0.998 50 N HN 0.466 nan 8.380 nan 0.000 0.427 51 N N -0.869 117.792 118.700 -0.065 0.000 2.184 51 N HA 0.116 4.856 4.740 -0.000 0.000 0.206 51 N C 1.010 176.486 175.510 -0.057 0.000 1.151 51 N CA 0.690 53.708 53.050 -0.053 0.000 0.878 51 N CB 0.469 38.929 38.487 -0.046 0.000 1.014 51 N HN 0.177 nan 8.380 nan 0.000 0.512 52 G N -0.247 108.507 108.800 -0.076 0.000 2.184 52 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.264 52 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.264 52 G C -0.315 174.547 174.900 -0.063 0.000 0.975 52 G CA 0.280 45.336 45.100 -0.073 0.000 0.642 52 G HN 0.391 nan 8.290 nan 0.000 0.536 53 E N 0.584 120.748 120.200 -0.061 0.000 2.413 53 E HA 0.358 4.708 4.350 -0.000 0.000 0.263 53 E C 0.771 177.342 176.600 -0.049 0.000 1.015 53 E CA 0.328 56.699 56.400 -0.049 0.000 0.916 53 E CB 0.467 30.138 29.700 -0.048 0.000 0.947 53 E HN 0.558 nan 8.360 nan 0.000 0.440 54 R N 2.078 122.558 120.500 -0.033 0.000 2.532 54 R HA 0.491 4.831 4.340 -0.000 0.000 0.297 54 R C -0.574 175.717 176.300 -0.014 0.000 0.984 54 R CA -0.708 55.379 56.100 -0.021 0.000 0.884 54 R CB 0.908 31.202 30.300 -0.010 0.000 1.182 54 R HN 0.296 nan 8.270 nan 0.000 0.442 55 L N -1.831 119.387 121.223 -0.009 0.000 2.403 55 L HA 0.670 5.009 4.340 -0.000 0.000 0.253 55 L C -0.936 175.939 176.870 0.008 0.000 1.045 55 L CA -0.922 53.914 54.840 -0.007 0.000 0.845 55 L CB 1.971 44.016 42.059 -0.023 0.000 1.447 55 L HN 0.425 nan 8.230 nan 0.000 0.411 56 E N -0.090 120.118 120.200 0.013 0.000 2.187 56 E HA 0.707 5.057 4.350 -0.000 0.000 0.268 56 E C -1.033 175.581 176.600 0.022 0.000 0.896 56 E CA -0.672 55.746 56.400 0.029 0.000 0.766 56 E CB 2.326 32.051 29.700 0.043 0.000 1.142 56 E HN 0.799 nan 8.360 nan 0.000 0.408 57 T N 1.042 115.609 114.554 0.021 0.000 2.626 57 T HA 0.458 4.808 4.350 -0.000 0.000 0.299 57 T C -1.937 172.799 174.700 0.060 0.000 1.181 57 T CA -0.601 61.504 62.100 0.010 0.000 1.053 57 T CB 0.606 69.406 68.868 -0.114 0.000 1.566 57 T HN 0.450 nan 8.240 nan 0.000 0.486 58 Y N -0.585 119.704 120.300 -0.018 0.000 2.598 58 Y HA 0.863 5.413 4.550 -0.000 0.000 0.340 58 Y C -1.012 174.871 175.900 -0.028 0.000 1.038 58 Y CA -1.253 56.840 58.100 -0.013 0.000 1.100 58 Y CB 0.726 39.184 38.460 -0.003 0.000 1.281 58 Y HN 0.329 nan 8.280 nan 0.000 0.488 59 V N 3.912 123.888 119.914 0.105 0.000 2.439 59 V HA 0.360 4.480 4.120 -0.000 0.000 0.282 59 V C -0.037 176.101 176.094 0.072 0.000 1.039 59 V CA -0.654 61.648 62.300 0.004 0.000 0.913 59 V CB 1.031 32.873 31.823 0.032 0.000 0.983 59 V HN 0.674 nan 8.190 nan 0.000 0.460 60 I N 4.115 124.669 120.570 -0.027 0.000 2.441 60 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 60 I C 0.263 176.393 176.117 0.022 0.000 0.994 60 I CA -0.809 60.512 61.300 0.036 0.000 1.144 60 I CB 1.747 39.741 38.000 -0.010 0.000 1.314 60 I HN 0.471 nan 8.210 nan 0.000 0.445 61 K N 3.498 123.927 120.400 0.050 0.000 2.412 61 K HA 0.313 4.633 4.320 -0.000 0.000 0.281 61 K C 0.234 176.854 176.600 0.034 0.000 1.027 61 K CA -0.089 56.219 56.287 0.036 0.000 0.989 61 K CB 0.886 33.411 32.500 0.041 0.000 0.935 61 K HN 0.843 nan 8.250 nan 0.000 0.475 62 G N 2.063 110.875 108.800 0.020 0.000 2.491 62 G HA2 0.160 4.120 3.960 -0.000 0.000 0.327 62 G HA3 0.160 4.120 3.960 -0.000 0.000 0.327 62 G C -0.637 174.275 174.900 0.021 0.000 1.189 62 G CA -0.597 44.516 45.100 0.021 0.000 0.956 62 G HN 0.475 nan 8.290 nan 0.000 0.491 63 E N 1.077 121.290 120.200 0.021 0.000 2.413 63 E HA 0.096 4.446 4.350 -0.000 0.000 0.263 63 E C -2.017 174.592 176.600 0.014 0.000 1.015 63 E CA -1.140 55.272 56.400 0.019 0.000 0.916 63 E CB 0.908 30.620 29.700 0.019 0.000 0.947 63 E HN 0.183 nan 8.360 nan 0.000 0.440 64 P HA -0.004 nan 4.420 nan 0.000 0.268 64 P C -0.494 176.812 177.300 0.009 0.000 1.204 64 P CA 0.183 63.289 63.100 0.010 0.000 0.768 64 P CB 0.195 31.901 31.700 0.010 0.000 0.842 65 N N -0.220 118.485 118.700 0.008 0.000 2.753 65 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 65 N C 0.840 176.354 175.510 0.008 0.000 1.097 65 N CA 1.073 54.127 53.050 0.007 0.000 0.786 65 N CB -1.903 36.587 38.487 0.006 0.000 1.137 65 N HN 0.552 nan 8.380 nan 0.000 0.566 66 S N 0.187 115.893 115.700 0.009 0.000 2.461 66 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 66 S C 0.854 175.459 174.600 0.009 0.000 1.005 66 S CA 0.843 59.048 58.200 0.010 0.000 0.942 66 S CB -0.007 63.200 63.200 0.011 0.000 0.776 66 S HN 0.399 nan 8.310 nan 0.000 0.514 67 K N 0.644 121.049 120.400 0.009 0.000 3.209 67 K HA -0.125 4.195 4.320 -0.000 0.000 0.289 67 K C -0.621 175.983 176.600 0.008 0.000 1.191 67 K CA 0.956 57.248 56.287 0.009 0.000 0.851 67 K CB -2.777 29.730 32.500 0.011 0.000 1.242 67 K HN 0.490 nan 8.250 nan 0.000 0.480 68 T N 1.793 116.350 114.554 0.006 0.000 2.902 68 T HA 0.207 4.557 4.350 -0.000 0.000 0.301 68 T C 0.380 175.076 174.700 -0.006 0.000 1.012 68 T CA 0.144 62.245 62.100 0.002 0.000 1.151 68 T CB 0.621 69.492 68.868 0.004 0.000 0.946 68 T HN 0.109 nan 8.240 nan 0.000 0.542 69 I N 2.960 123.523 120.570 -0.011 0.000 2.540 69 I HA 0.504 4.674 4.170 -0.000 0.000 0.280 69 I C -0.242 175.854 176.117 -0.035 0.000 1.083 69 I CA -0.714 60.572 61.300 -0.022 0.000 1.080 69 I CB 0.939 38.933 38.000 -0.010 0.000 1.205 69 I HN 0.686 nan 8.210 nan 0.000 0.459 70 A N 7.445 130.230 122.820 -0.057 0.000 2.398 70 A HA 0.823 5.143 4.320 -0.000 0.000 0.301 70 A C -1.113 176.401 177.584 -0.116 0.000 1.041 70 A CA -0.486 51.509 52.037 -0.070 0.000 0.711 70 A CB 1.611 20.579 19.000 -0.054 0.000 1.240 70 A HN 0.615 nan 8.150 nan 0.000 0.420 71 L N 3.486 124.642 121.223 -0.112 0.000 2.264 71 L HA 0.406 4.746 4.340 -0.000 0.000 0.289 71 L C -0.430 176.343 176.870 -0.162 0.000 1.044 71 L CA -0.586 54.167 54.840 -0.146 0.000 0.807 71 L CB 1.107 43.098 42.059 -0.114 0.000 1.192 71 L HN 0.723 nan 8.230 nan 0.000 0.425 72 N N 1.935 120.490 118.700 -0.242 0.000 2.381 72 N HA 0.664 5.404 4.740 -0.000 0.000 0.294 72 N C 0.147 175.536 175.510 -0.202 0.000 1.216 72 N CA 0.117 53.025 53.050 -0.238 0.000 0.803 72 N CB 2.148 40.386 38.487 -0.415 0.000 1.372 72 N HN 0.729 nan 8.380 nan 0.000 0.500 73 G N 0.808 109.546 108.800 -0.103 0.000 2.598 73 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 73 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 73 G C -1.999 172.830 174.900 -0.118 0.000 1.302 73 G CA -0.413 44.645 45.100 -0.070 0.000 0.903 73 G HN 0.441 nan 8.290 nan 0.000 0.575 74 P HA 0.012 nan 4.420 nan 0.000 0.219 74 P C 2.146 179.392 177.300 -0.090 0.000 1.146 74 P CA 2.824 65.870 63.100 -0.090 0.000 0.808 74 P CB -0.250 31.422 31.700 -0.047 0.000 0.779 75 A N 0.153 122.917 122.820 -0.094 0.000 2.076 75 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 75 A C 2.270 179.795 177.584 -0.098 0.000 1.160 75 A CA 1.842 53.822 52.037 -0.095 0.000 0.653 75 A CB -1.481 17.449 19.000 -0.116 0.000 0.801 75 A HN 0.217 nan 8.150 nan 0.000 0.455 76 A N -0.020 122.733 122.820 -0.112 0.000 1.978 76 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 76 A C 2.129 179.659 177.584 -0.090 0.000 1.170 76 A CA 1.440 53.414 52.037 -0.104 0.000 0.636 76 A CB -0.441 18.487 19.000 -0.120 0.000 0.810 76 A HN 0.574 nan 8.150 nan 0.000 0.448 77 R N -0.929 119.517 120.500 -0.091 0.000 2.316 77 R HA 0.040 4.380 4.340 -0.000 0.000 0.202 77 R C 0.807 177.073 176.300 -0.057 0.000 1.029 77 R CA 0.421 56.478 56.100 -0.072 0.000 1.018 77 R CB 0.024 30.282 30.300 -0.069 0.000 0.888 77 R HN 0.303 nan 8.270 nan 0.000 0.471 78 R N 0.020 120.485 120.500 -0.059 0.000 2.468 78 R HA 0.145 4.485 4.340 -0.000 0.000 0.280 78 R C 0.320 176.588 176.300 -0.053 0.000 0.963 78 R CA 0.102 56.170 56.100 -0.052 0.000 1.083 78 R CB 0.219 30.488 30.300 -0.052 0.000 1.200 78 R HN 0.232 nan 8.270 nan 0.000 0.541 79 C N -1.856 117.412 119.300 -0.053 0.000 3.332 79 C HA 0.705 5.165 4.460 -0.000 0.000 0.329 79 C C -1.225 173.740 174.990 -0.042 0.000 1.434 79 C CA -0.915 58.073 59.018 -0.049 0.000 1.314 79 C CB 2.673 30.381 27.740 -0.053 0.000 1.664 79 C HN 0.114 nan 8.230 nan 0.000 0.457 80 E N 0.307 120.486 120.200 -0.035 0.000 2.369 80 E HA 0.537 4.887 4.350 -0.000 0.000 0.270 80 E C -0.727 175.859 176.600 -0.023 0.000 0.909 80 E CA -0.631 55.752 56.400 -0.027 0.000 0.775 80 E CB 2.079 31.766 29.700 -0.022 0.000 1.270 80 E HN 0.778 nan 8.360 nan 0.000 0.445 81 I N 1.059 121.619 120.570 -0.017 0.000 2.775 81 I HA 0.029 4.199 4.170 -0.000 0.000 0.290 81 I C 1.470 177.582 176.117 -0.008 0.000 1.203 81 I CA 1.667 62.960 61.300 -0.011 0.000 1.433 81 I CB 0.038 38.033 38.000 -0.007 0.000 1.354 81 I HN 0.898 nan 8.210 nan 0.000 0.579 82 G N 3.895 112.693 108.800 -0.004 0.000 2.234 82 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.235 82 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.235 82 G C 0.058 174.960 174.900 0.003 0.000 0.997 82 G CA -0.321 44.780 45.100 0.003 0.000 0.623 82 G HN 0.597 nan 8.290 nan 0.000 0.514 83 D N 1.693 122.087 120.400 -0.009 0.000 2.449 83 D HA 0.375 5.015 4.640 -0.000 0.000 0.236 83 D C 0.727 177.021 176.300 -0.010 0.000 1.149 83 D CA 0.564 54.554 54.000 -0.018 0.000 0.878 83 D CB 0.497 41.276 40.800 -0.036 0.000 1.198 83 D HN 0.330 nan 8.370 nan 0.000 0.446 84 Q N 1.513 121.303 119.800 -0.016 0.000 2.278 84 Q HA 0.448 4.788 4.340 -0.000 0.000 0.257 84 Q C -0.306 175.638 176.000 -0.093 0.000 0.928 84 Q CA -0.438 55.364 55.803 -0.003 0.000 0.932 84 Q CB 1.658 30.429 28.738 0.056 0.000 1.221 84 Q HN 0.347 nan 8.270 nan 0.000 0.434 85 L N 1.945 123.137 121.223 -0.051 0.000 2.333 85 L HA 0.579 4.919 4.340 -0.000 0.000 0.269 85 L C -0.662 176.256 176.870 0.080 0.000 1.010 85 L CA -0.933 53.867 54.840 -0.066 0.000 0.818 85 L CB 1.037 43.083 42.059 -0.022 0.000 1.306 85 L HN 0.364 nan 8.230 nan 0.000 0.430 86 F N 2.036 121.892 119.950 -0.156 0.000 2.469 86 F HA 0.579 5.106 4.527 -0.000 0.000 0.332 86 F C 0.055 175.791 175.800 -0.106 0.000 1.103 86 F CA -1.382 56.524 58.000 -0.157 0.000 0.979 86 F CB 1.461 40.357 39.000 -0.173 0.000 1.137 86 F HN 0.138 nan 8.300 nan 0.000 0.463 87 I N 4.849 125.465 120.570 0.076 0.000 2.410 87 I HA 0.439 4.609 4.170 -0.000 0.000 0.286 87 I C -0.759 175.331 176.117 -0.045 0.000 1.009 87 I CA -0.267 61.037 61.300 0.008 0.000 1.111 87 I CB 1.704 39.698 38.000 -0.011 0.000 1.262 87 I HN 0.357 nan 8.210 nan 0.000 0.443 88 I N 4.702 125.235 120.570 -0.063 0.000 2.509 88 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 88 I C -0.155 175.831 176.117 -0.217 0.000 1.020 88 I CA -0.242 60.949 61.300 -0.182 0.000 1.088 88 I CB 2.193 40.069 38.000 -0.207 0.000 1.267 88 I HN 0.444 nan 8.210 nan 0.000 0.430 89 S N 4.194 119.710 115.700 -0.307 0.000 2.542 89 S HA 0.707 5.177 4.470 -0.000 0.000 0.293 89 S C -1.328 173.048 174.600 -0.374 0.000 1.089 89 S CA -0.354 57.713 58.200 -0.221 0.000 0.961 89 S CB 0.827 63.978 63.200 -0.082 0.000 1.062 89 S HN 0.338 nan 8.310 nan 0.000 0.483 90 Y N 0.803 121.106 120.300 0.004 0.000 2.587 90 Y HA 0.668 5.218 4.550 0.000 0.000 0.337 90 Y C 0.723 176.625 175.900 0.003 0.000 1.065 90 Y CA -0.629 57.472 58.100 0.002 0.000 1.126 90 Y CB 2.093 40.556 38.460 0.004 0.000 1.279 90 Y HN 0.545 nan 8.280 nan 0.000 0.489 91 T N 1.542 116.200 114.554 0.173 0.000 2.893 91 T HA 0.308 4.658 4.350 -0.000 0.000 0.293 91 T C -1.343 173.407 174.700 0.083 0.000 1.027 91 T CA -0.865 61.293 62.100 0.096 0.000 0.988 91 T CB 0.871 69.772 68.868 0.054 0.000 1.043 91 T HN 0.477 nan 8.240 nan 0.000 0.461 92 Q N 2.684 122.517 119.800 0.053 0.000 2.279 92 Q HA 0.528 4.868 4.340 -0.000 0.000 0.256 92 Q C -0.084 175.932 176.000 0.027 0.000 0.937 92 Q CA -0.442 55.381 55.803 0.034 0.000 0.933 92 Q CB 1.574 30.324 28.738 0.021 0.000 1.189 92 Q HN 0.657 nan 8.270 nan 0.000 0.417 93 V N -1.099 118.829 119.914 0.023 0.000 3.078 93 V HA 0.449 4.569 4.120 -0.000 0.000 0.311 93 V C -0.664 175.437 176.094 0.013 0.000 1.138 93 V CA -1.290 61.021 62.300 0.018 0.000 1.007 93 V CB 2.334 34.170 31.823 0.021 0.000 1.045 93 V HN 0.557 nan 8.190 nan 0.000 0.432 94 D N 4.146 124.552 120.400 0.010 0.000 2.338 94 D HA 0.379 5.019 4.640 -0.000 0.000 0.255 94 D C -1.251 175.054 176.300 0.008 0.000 1.237 94 D CA -2.001 52.004 54.000 0.008 0.000 0.883 94 D CB 1.814 42.617 40.800 0.006 0.000 1.087 94 D HN 0.498 nan 8.370 nan 0.000 0.485 95 P HA -0.101 nan 4.420 nan 0.000 0.230 95 P C 1.009 178.313 177.300 0.007 0.000 1.158 95 P CA 0.820 63.925 63.100 0.008 0.000 0.769 95 P CB -0.086 31.619 31.700 0.008 0.000 0.807 96 T N -4.105 110.452 114.554 0.005 0.000 3.085 96 T HA 0.062 4.412 4.350 -0.000 0.000 0.263 96 T C 1.250 175.953 174.700 0.004 0.000 1.127 96 T CA 0.068 62.170 62.100 0.004 0.000 1.103 96 T CB -0.133 68.737 68.868 0.003 0.000 0.921 96 T HN 0.027 nan 8.240 nan 0.000 0.510 97 R N 1.418 121.921 120.500 0.005 0.000 2.652 97 R HA 0.533 4.873 4.340 -0.000 0.000 0.272 97 R C 0.800 177.103 176.300 0.005 0.000 1.162 97 R CA 0.148 56.251 56.100 0.005 0.000 1.199 97 R CB 0.110 30.413 30.300 0.006 0.000 1.166 97 R HN 0.530 nan 8.270 nan 0.000 0.597 98 E N 1.025 121.228 120.200 0.005 0.000 2.436 98 E HA -0.038 4.312 4.350 -0.000 0.000 0.262 98 E C -0.362 176.241 176.600 0.005 0.000 1.063 98 E CA -0.166 56.236 56.400 0.004 0.000 0.944 98 E CB -0.050 29.652 29.700 0.003 0.000 0.950 98 E HN 0.419 nan 8.360 nan 0.000 0.444 99 N N 0.877 119.580 118.700 0.005 0.000 2.518 99 N HA 0.156 4.896 4.740 -0.000 0.000 0.266 99 N C -0.100 175.413 175.510 0.005 0.000 1.196 99 N CA -0.529 52.525 53.050 0.006 0.000 0.947 99 N CB 0.637 39.127 38.487 0.005 0.000 1.098 99 N HN 0.526 nan 8.380 nan 0.000 0.450 100 I N 1.489 122.064 120.570 0.007 0.000 2.517 100 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 100 I C 1.133 177.249 176.117 -0.002 0.000 1.106 100 I CA -0.223 61.080 61.300 0.004 0.000 1.402 100 I CB -0.853 37.152 38.000 0.009 0.000 1.399 100 I HN 0.431 nan 8.210 nan 0.000 0.535 101 K N 8.558 128.954 120.400 -0.006 0.000 2.284 101 K HA 0.495 4.815 4.320 -0.000 0.000 0.287 101 K C -2.457 174.131 176.600 -0.020 0.000 1.081 101 K CA -1.430 54.850 56.287 -0.012 0.000 0.910 101 K CB -0.474 32.019 32.500 -0.011 0.000 1.088 101 K HN 0.422 nan 8.250 nan 0.000 0.478 102 P HA 0.174 nan 4.420 nan 0.000 0.269 102 P C -0.702 176.571 177.300 -0.045 0.000 1.209 102 P CA -0.492 62.581 63.100 -0.043 0.000 0.776 102 P CB 0.724 32.389 31.700 -0.058 0.000 0.876 103 K N 2.681 123.050 120.400 -0.051 0.000 2.284 103 K HA 0.335 4.655 4.320 -0.000 0.000 0.287 103 K C -0.910 175.652 176.600 -0.063 0.000 1.081 103 K CA 0.047 56.306 56.287 -0.048 0.000 0.910 103 K CB -0.459 32.016 32.500 -0.041 0.000 1.088 103 K HN 0.375 nan 8.250 nan 0.000 0.478 104 L N 4.808 125.995 121.223 -0.060 0.000 2.305 104 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 104 L C -0.835 176.000 176.870 -0.059 0.000 1.013 104 L CA -1.304 53.492 54.840 -0.075 0.000 0.819 104 L CB 1.738 43.752 42.059 -0.075 0.000 1.227 104 L HN 0.246 nan 8.230 nan 0.000 0.417 105 V N 1.927 121.802 119.914 -0.065 0.000 2.407 105 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 105 V C -0.646 175.428 176.094 -0.034 0.000 1.018 105 V CA -0.501 61.774 62.300 -0.041 0.000 0.842 105 V CB 1.930 33.734 31.823 -0.033 0.000 0.996 105 V HN 0.623 nan 8.190 nan 0.000 0.426 106 D N 4.517 124.911 120.400 -0.009 0.000 2.392 106 D HA 0.375 5.015 4.640 -0.000 0.000 0.228 106 D C 0.428 176.757 176.300 0.049 0.000 1.074 106 D CA -0.269 53.751 54.000 0.033 0.000 0.838 106 D CB 1.814 42.630 40.800 0.027 0.000 1.067 106 D HN 0.451 nan 8.370 nan 0.000 0.511 107 L N 3.152 124.431 121.223 0.094 0.000 2.629 107 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 107 L C 1.524 178.440 176.870 0.077 0.000 1.151 107 L CA -0.125 54.762 54.840 0.078 0.000 0.924 107 L CB -0.126 41.985 42.059 0.086 0.000 1.137 107 L HN 0.208 nan 8.230 nan 0.000 0.457 108 K N 0.000 120.432 120.400 0.053 0.000 2.780 108 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 108 K CA 0.000 56.243 56.287 -0.072 0.000 0.838 108 K CB 0.000 32.291 32.500 -0.349 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543