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 1niv_1_A DATA FIRST_RESID 1 DATA SEQUENCE DNILYSGETL STGEFLNYGS FVFIMQEDcN LVLYDVDKPI WATNTGGLSR DATA SEQUENCE ScFLSMQTDG NLVVYNPSNK PIWASNTGGQ NGNYVCILQK DRNVVIYGTD DATA SEQUENCE RWATGTHT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.366 176.300 0.110 0.000 2.045 1 D CA 0.000 54.050 54.000 0.083 0.000 0.868 1 D CB 0.000 40.837 40.800 0.061 0.000 0.688 2 N N 2.060 120.826 118.700 0.111 0.000 2.238 2 N HA 0.189 4.929 4.740 -0.000 0.000 0.235 2 N C -0.562 174.948 175.510 0.001 0.000 1.209 2 N CA -0.016 53.100 53.050 0.110 0.000 0.879 2 N CB 0.513 39.109 38.487 0.181 0.000 1.136 2 N HN 0.391 nan 8.380 nan 0.000 0.517 3 I N 1.287 121.821 120.570 -0.060 0.000 2.478 3 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 3 I C -1.306 174.658 176.117 -0.254 0.000 1.042 3 I CA -1.064 60.091 61.300 -0.241 0.000 1.067 3 I CB 2.431 40.126 38.000 -0.508 0.000 1.233 3 I HN -0.093 nan 8.210 nan 0.000 0.431 4 L N 8.301 129.428 121.223 -0.160 0.000 2.262 4 L HA 0.458 4.798 4.340 -0.000 0.000 0.288 4 L C -1.032 175.810 176.870 -0.046 0.000 1.035 4 L CA -0.060 54.773 54.840 -0.012 0.000 0.820 4 L CB 0.223 42.336 42.059 0.089 0.000 1.204 4 L HN 0.259 nan 8.230 nan 0.000 0.424 5 Y N 1.988 122.346 120.300 0.096 0.000 2.301 5 Y HA 0.370 4.920 4.550 -0.000 0.000 0.328 5 Y C 1.198 177.167 175.900 0.115 0.000 1.242 5 Y CA -0.141 58.018 58.100 0.098 0.000 1.323 5 Y CB 0.827 39.332 38.460 0.075 0.000 1.266 5 Y HN 0.726 nan 8.280 nan 0.000 0.527 6 S N 0.528 116.404 115.700 0.295 0.000 2.546 6 S HA 0.341 4.811 4.470 -0.000 0.000 0.290 6 S C 1.124 175.843 174.600 0.199 0.000 1.290 6 S CA 0.024 58.370 58.200 0.243 0.000 1.069 6 S CB 0.266 63.639 63.200 0.289 0.000 0.846 6 S HN 1.429 nan 8.310 nan 0.000 0.495 7 G N 1.704 110.608 108.800 0.173 0.000 2.176 7 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.232 7 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.232 7 G C -0.195 174.785 174.900 0.135 0.000 0.986 7 G CA 0.136 45.318 45.100 0.136 0.000 0.643 7 G HN 0.776 nan 8.290 nan 0.000 0.522 8 E N -0.252 120.048 120.200 0.166 0.000 2.254 8 E HA 0.730 5.080 4.350 -0.000 0.000 0.258 8 E C -0.646 176.058 176.600 0.172 0.000 1.033 8 E CA -0.425 56.070 56.400 0.158 0.000 0.893 8 E CB 1.548 31.361 29.700 0.188 0.000 1.204 8 E HN 0.096 nan 8.360 nan 0.000 0.425 9 T N 0.993 115.642 114.554 0.159 0.000 3.172 9 T HA 0.275 4.625 4.350 -0.000 0.000 0.320 9 T C -0.737 174.066 174.700 0.171 0.000 1.085 9 T CA -0.658 61.561 62.100 0.199 0.000 1.052 9 T CB 0.571 69.553 68.868 0.190 0.000 1.107 9 T HN 0.218 nan 8.240 nan 0.000 0.458 10 L N 2.989 124.332 121.223 0.200 0.000 2.281 10 L HA 0.452 4.792 4.340 -0.000 0.000 0.285 10 L C 0.811 177.802 176.870 0.202 0.000 1.074 10 L CA -0.377 54.558 54.840 0.159 0.000 0.817 10 L CB 0.995 43.145 42.059 0.151 0.000 1.168 10 L HN 0.641 nan 8.230 nan 0.000 0.434 11 S N 0.890 116.682 115.700 0.153 0.000 2.632 11 S HA 0.267 4.737 4.470 -0.000 0.000 0.267 11 S C 0.140 174.838 174.600 0.163 0.000 1.193 11 S CA -0.759 57.545 58.200 0.173 0.000 1.003 11 S CB 0.784 64.037 63.200 0.088 0.000 1.073 11 S HN 0.620 nan 8.310 nan 0.000 0.553 12 T N 1.466 116.112 114.554 0.155 0.000 2.902 12 T HA 0.424 4.774 4.350 -0.000 0.000 0.301 12 T C 1.400 176.171 174.700 0.118 0.000 1.012 12 T CA 0.511 62.688 62.100 0.128 0.000 1.151 12 T CB 0.083 69.019 68.868 0.112 0.000 0.946 12 T HN 1.068 nan 8.240 nan 0.000 0.542 13 G N 2.512 111.387 108.800 0.125 0.000 2.234 13 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 13 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 13 G C 0.043 175.103 174.900 0.266 0.000 0.987 13 G CA 0.078 45.272 45.100 0.156 0.000 0.625 13 G HN 0.732 nan 8.290 nan 0.000 0.532 14 E N -0.370 119.957 120.200 0.211 0.000 2.345 14 E HA 0.638 4.988 4.350 -0.000 0.000 0.259 14 E C 0.054 176.819 176.600 0.276 0.000 1.117 14 E CA 0.238 56.738 56.400 0.167 0.000 0.913 14 E CB 0.698 30.429 29.700 0.051 0.000 1.057 14 E HN 0.754 nan 8.360 nan 0.000 0.432 15 F N -2.038 117.972 119.950 0.101 0.000 2.770 15 F HA 0.435 4.962 4.527 -0.000 0.000 0.313 15 F C -1.802 174.101 175.800 0.172 0.000 1.154 15 F CA -1.225 56.853 58.000 0.130 0.000 0.923 15 F CB 0.538 39.612 39.000 0.124 0.000 1.301 15 F HN 0.156 nan 8.300 nan 0.000 0.449 16 L N 2.728 124.182 121.223 0.386 0.000 2.360 16 L HA 0.597 4.937 4.340 -0.000 0.000 0.271 16 L C -0.697 176.471 176.870 0.496 0.000 1.057 16 L CA -0.854 54.170 54.840 0.307 0.000 0.803 16 L CB 1.744 43.989 42.059 0.311 0.000 1.207 16 L HN 0.889 nan 8.230 nan 0.000 0.445 17 N N 1.282 120.223 118.700 0.402 0.000 2.598 17 N HA 0.349 5.089 4.740 -0.000 0.000 0.263 17 N C -1.908 173.823 175.510 0.369 0.000 1.254 17 N CA -0.606 52.705 53.050 0.435 0.000 0.863 17 N CB 2.610 41.408 38.487 0.519 0.000 1.586 17 N HN 0.570 nan 8.380 nan 0.000 0.491 18 Y N 0.575 120.987 120.300 0.187 0.000 2.376 18 Y HA 0.431 4.981 4.550 -0.000 0.000 0.321 18 Y C 0.577 176.437 175.900 -0.067 0.000 1.189 18 Y CA 0.795 58.954 58.100 0.099 0.000 1.069 18 Y CB 0.824 39.380 38.460 0.161 0.000 1.292 18 Y HN 1.143 nan 8.280 nan 0.000 0.430 19 G N 2.885 111.216 108.800 -0.781 0.000 2.622 19 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.307 19 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.307 19 G C 0.872 175.509 174.900 -0.439 0.000 1.226 19 G CA 0.885 45.568 45.100 -0.695 0.000 0.997 19 G HN 1.583 nan 8.290 nan 0.000 0.551 20 S N 0.060 115.417 115.700 -0.573 0.000 2.575 20 S HA 0.480 4.950 4.470 -0.000 0.000 0.215 20 S C 0.445 175.032 174.600 -0.022 0.000 0.966 20 S CA 0.283 58.332 58.200 -0.252 0.000 0.911 20 S CB 0.171 63.268 63.200 -0.172 0.000 0.780 20 S HN 0.546 nan 8.310 nan 0.000 0.514 21 F N 2.255 122.279 119.950 0.123 0.000 2.427 21 F HA 0.598 5.125 4.527 -0.000 0.000 0.352 21 F C 0.056 175.977 175.800 0.202 0.000 1.100 21 F CA -2.087 56.018 58.000 0.175 0.000 1.191 21 F CB 0.652 39.776 39.000 0.207 0.000 1.128 21 F HN -0.156 nan 8.300 nan 0.000 0.533 22 V N 4.559 124.725 119.914 0.420 0.000 2.524 22 V HA 0.235 4.355 4.120 -0.000 0.000 0.297 22 V C -1.081 175.276 176.094 0.439 0.000 1.035 22 V CA -0.776 61.739 62.300 0.360 0.000 0.867 22 V CB 1.772 33.676 31.823 0.135 0.000 1.004 22 V HN 0.520 nan 8.190 nan 0.000 0.426 23 F N 6.597 126.716 119.950 0.282 0.000 2.351 23 F HA 0.610 5.137 4.527 -0.000 0.000 0.362 23 F C -0.234 175.727 175.800 0.269 0.000 1.131 23 F CA -0.749 57.379 58.000 0.214 0.000 1.187 23 F CB 0.526 39.613 39.000 0.146 0.000 1.434 23 F HN 0.479 nan 8.300 nan 0.000 0.553 24 I N 7.047 127.672 120.570 0.091 0.000 2.412 24 I HA 0.358 4.528 4.170 -0.000 0.000 0.296 24 I C -0.706 175.371 176.117 -0.065 0.000 0.987 24 I CA -1.185 60.181 61.300 0.109 0.000 1.180 24 I CB 1.512 39.614 38.000 0.170 0.000 1.340 24 I HN 0.604 nan 8.210 nan 0.000 0.455 25 M N 7.917 127.513 119.600 -0.005 0.000 2.261 25 M HA 0.318 4.798 4.480 -0.000 0.000 0.349 25 M C -0.697 175.621 176.300 0.031 0.000 1.305 25 M CA 0.188 55.466 55.300 -0.036 0.000 1.240 25 M CB 0.310 32.924 32.600 0.023 0.000 1.394 25 M HN 0.522 nan 8.290 nan 0.000 0.438 26 Q N 1.480 121.284 119.800 0.007 0.000 2.396 26 Q HA 0.073 4.413 4.340 -0.000 0.000 0.221 26 Q C 0.633 176.652 176.000 0.032 0.000 1.025 26 Q CA -0.277 55.545 55.803 0.032 0.000 0.946 26 Q CB 0.599 29.355 28.738 0.029 0.000 1.224 26 Q HN 0.727 nan 8.270 nan 0.000 0.539 27 E N 1.484 121.706 120.200 0.037 0.000 2.085 27 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 27 E C 0.973 177.589 176.600 0.026 0.000 0.994 27 E CA 1.965 58.388 56.400 0.039 0.000 0.801 27 E CB -0.088 29.632 29.700 0.034 0.000 0.743 27 E HN 0.701 nan 8.360 nan 0.000 0.453 28 D N -1.052 119.355 120.400 0.011 0.000 2.371 28 D HA -0.081 4.559 4.640 -0.000 0.000 0.234 28 D C 0.259 176.550 176.300 -0.015 0.000 1.049 28 D CA 0.598 54.598 54.000 -0.001 0.000 0.907 28 D CB -0.625 40.171 40.800 -0.008 0.000 0.891 28 D HN 0.277 nan 8.370 nan 0.000 0.531 29 c N -0.791 117.800 118.600 -0.015 0.000 4.534 29 c HA -0.177 4.393 4.570 -0.000 0.000 0.275 29 c C 0.136 174.174 174.090 -0.086 0.000 1.291 29 c CA -0.191 56.117 56.329 -0.037 0.000 1.876 29 c CB -3.089 39.406 42.510 -0.026 0.000 1.339 29 c HN 0.545 nan 8.230 nan 0.000 0.746 30 N N 1.014 119.656 118.700 -0.097 0.000 2.437 30 N HA 0.565 5.305 4.740 -0.000 0.000 0.259 30 N C -0.719 174.670 175.510 -0.202 0.000 0.983 30 N CA -0.343 52.608 53.050 -0.164 0.000 0.937 30 N CB 0.763 39.168 38.487 -0.138 0.000 1.122 30 N HN 0.407 nan 8.380 nan 0.000 0.499 31 L N 5.291 126.328 121.223 -0.310 0.000 2.283 31 L HA 0.446 4.786 4.340 -0.000 0.000 0.287 31 L C -1.069 175.586 176.870 -0.358 0.000 1.073 31 L CA -0.208 54.409 54.840 -0.372 0.000 0.822 31 L CB 0.427 42.211 42.059 -0.460 0.000 1.186 31 L HN 0.242 nan 8.230 nan 0.000 0.436 32 V N 5.652 125.387 119.914 -0.298 0.000 2.769 32 V HA 0.480 4.600 4.120 -0.000 0.000 0.312 32 V C -0.633 175.358 176.094 -0.170 0.000 1.061 32 V CA -0.847 61.279 62.300 -0.291 0.000 0.931 32 V CB 1.935 33.468 31.823 -0.484 0.000 1.010 32 V HN 0.620 nan 8.190 nan 0.000 0.433 33 L N 4.183 125.380 121.223 -0.044 0.000 2.298 33 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 33 L C -1.317 175.521 176.870 -0.053 0.000 1.013 33 L CA 0.110 55.047 54.840 0.161 0.000 0.824 33 L CB 0.751 42.992 42.059 0.303 0.000 1.221 33 L HN 0.552 nan 8.230 nan 0.000 0.418 34 Y N 2.569 122.966 120.300 0.162 0.000 2.446 34 Y HA 0.438 4.988 4.550 -0.000 0.000 0.338 34 Y C -0.058 175.950 175.900 0.181 0.000 1.055 34 Y CA -0.582 57.592 58.100 0.124 0.000 1.101 34 Y CB 1.613 40.116 38.460 0.072 0.000 1.221 34 Y HN 0.500 nan 8.280 nan 0.000 0.460 35 D N 2.804 123.407 120.400 0.339 0.000 2.479 35 D HA 0.446 5.086 4.640 -0.000 0.000 0.247 35 D C 0.222 176.669 176.300 0.245 0.000 1.119 35 D CA 0.167 54.377 54.000 0.349 0.000 0.922 35 D CB 0.114 41.080 40.800 0.276 0.000 1.014 35 D HN 0.501 nan 8.370 nan 0.000 0.510 36 V N 2.719 122.751 119.914 0.196 0.000 0.686 36 V HA -0.380 3.740 4.120 -0.000 0.000 0.092 36 V C 1.424 177.555 176.094 0.061 0.000 0.846 36 V CA 1.733 64.084 62.300 0.084 0.000 3.111 36 V CB -1.203 30.657 31.823 0.060 0.000 0.230 36 V HN 0.686 nan 8.190 nan 0.000 0.164 37 D N 1.191 121.623 120.400 0.054 0.000 2.369 37 D HA 0.100 4.740 4.640 -0.000 0.000 0.211 37 D C 0.404 176.796 176.300 0.153 0.000 1.077 37 D CA 0.293 54.309 54.000 0.026 0.000 0.842 37 D CB 0.028 40.821 40.800 -0.011 0.000 0.947 37 D HN 0.759 nan 8.370 nan 0.000 0.509 38 K N 1.611 122.128 120.400 0.195 0.000 2.227 38 K HA 0.398 4.718 4.320 -0.000 0.000 0.280 38 K C -2.644 174.103 176.600 0.245 0.000 1.041 38 K CA -1.803 54.597 56.287 0.190 0.000 0.905 38 K CB 1.367 33.942 32.500 0.124 0.000 1.068 38 K HN -0.032 nan 8.250 nan 0.000 0.470 39 P HA 0.091 nan 4.420 nan 0.000 0.276 39 P C 0.011 177.279 177.300 -0.053 0.000 1.230 39 P CA -0.181 62.860 63.100 -0.099 0.000 0.776 39 P CB 0.691 32.321 31.700 -0.116 0.000 0.888 40 I N 0.137 120.664 120.570 -0.070 0.000 3.812 40 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 40 I C 0.278 176.450 176.117 0.092 0.000 1.206 40 I CA 0.611 61.925 61.300 0.023 0.000 1.370 40 I CB -0.355 37.670 38.000 0.042 0.000 1.328 40 I HN 0.431 nan 8.210 nan 0.000 0.453 41 W N 0.845 122.053 121.300 -0.153 0.000 3.062 41 W HA 0.655 5.315 4.660 -0.000 0.000 0.336 41 W C -1.595 174.805 176.519 -0.199 0.000 1.224 41 W CA -0.505 56.761 57.345 -0.132 0.000 1.159 41 W CB 1.657 31.073 29.460 -0.074 0.000 1.454 41 W HN -0.012 nan 8.180 nan 0.000 0.569 42 A N 1.019 123.256 122.820 -0.972 0.000 2.590 42 A HA 0.413 4.733 4.320 -0.000 0.000 0.296 42 A C 0.131 176.877 177.584 -1.396 0.000 1.050 42 A CA 0.033 51.520 52.037 -0.917 0.000 0.697 42 A CB 0.707 19.383 19.000 -0.539 0.000 1.277 42 A HN 0.960 nan 8.150 nan 0.000 0.411 43 T N -0.715 113.146 114.554 -1.154 0.000 3.085 43 T HA 0.045 4.395 4.350 -0.000 0.000 0.263 43 T C 0.616 174.973 174.700 -0.572 0.000 1.127 43 T CA 0.883 62.333 62.100 -1.084 0.000 1.103 43 T CB -0.466 67.634 68.868 -1.280 0.000 0.921 43 T HN 1.064 nan 8.240 nan 0.000 0.510 44 N N 1.398 119.815 118.700 -0.472 0.000 2.735 44 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 44 N C 0.513 175.911 175.510 -0.187 0.000 1.083 44 N CA 1.393 54.272 53.050 -0.285 0.000 0.703 44 N CB -1.885 36.453 38.487 -0.248 0.000 1.005 44 N HN 0.862 nan 8.380 nan 0.000 0.550 45 T N -4.100 110.340 114.554 -0.190 0.000 3.129 45 T HA 0.337 4.687 4.350 -0.000 0.000 0.267 45 T C 1.012 175.658 174.700 -0.090 0.000 1.018 45 T CA 0.106 62.142 62.100 -0.107 0.000 0.903 45 T CB 0.443 69.262 68.868 -0.082 0.000 1.067 45 T HN 0.378 nan 8.240 nan 0.000 0.549 46 G N 0.069 108.806 108.800 -0.105 0.000 2.353 46 G HA2 0.402 4.362 3.960 -0.000 0.000 0.239 46 G HA3 0.402 4.362 3.960 -0.000 0.000 0.239 46 G C 1.205 176.076 174.900 -0.047 0.000 1.295 46 G CA 0.060 45.115 45.100 -0.073 0.000 0.884 46 G HN 1.133 nan 8.290 nan 0.000 0.537 47 G N 1.269 110.051 108.800 -0.031 0.000 2.253 47 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.251 47 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.251 47 G C 1.352 176.244 174.900 -0.013 0.000 0.998 47 G CA 0.489 45.578 45.100 -0.019 0.000 0.621 47 G HN 0.737 nan 8.290 nan 0.000 0.524 48 L N 0.137 121.349 121.223 -0.018 0.000 2.450 48 L HA 0.230 4.570 4.340 -0.000 0.000 0.224 48 L C 1.415 178.285 176.870 0.001 0.000 1.149 48 L CA 1.421 56.256 54.840 -0.009 0.000 0.816 48 L CB -0.264 41.788 42.059 -0.010 0.000 0.932 48 L HN 0.379 nan 8.230 nan 0.000 0.449 49 S N -2.397 113.305 115.700 0.003 0.000 2.761 49 S HA 0.536 5.006 4.470 -0.000 0.000 0.290 49 S C -1.247 173.365 174.600 0.020 0.000 1.222 49 S CA -0.725 57.484 58.200 0.016 0.000 0.954 49 S CB 2.090 65.303 63.200 0.022 0.000 1.281 49 S HN 0.152 nan 8.310 nan 0.000 0.527 50 R N 0.045 120.566 120.500 0.036 0.000 2.668 50 R HA 0.579 4.919 4.340 -0.000 0.000 0.272 50 R C -1.308 175.032 176.300 0.068 0.000 1.019 50 R CA 0.114 56.240 56.100 0.042 0.000 0.894 50 R CB 1.435 31.758 30.300 0.037 0.000 1.228 50 R HN 0.750 nan 8.270 nan 0.000 0.460 51 S N 0.677 116.423 115.700 0.077 0.000 3.628 51 S HA -0.188 4.282 4.470 -0.000 0.000 0.373 51 S C 0.034 174.743 174.600 0.182 0.000 0.968 51 S CA 0.782 59.051 58.200 0.117 0.000 1.215 51 S CB -1.968 61.297 63.200 0.108 0.000 0.912 51 S HN 0.590 nan 8.310 nan 0.000 0.495 52 c N 1.242 119.926 118.600 0.139 0.000 2.396 52 c HA 0.862 5.432 4.570 -0.000 0.000 0.359 52 c C 0.349 174.585 174.090 0.243 0.000 1.307 52 c CA -0.439 55.958 56.329 0.113 0.000 2.392 52 c CB 0.023 42.529 42.510 -0.007 0.000 2.245 52 c HN 0.728 nan 8.230 nan 0.000 0.615 53 F N 0.118 120.140 119.950 0.119 0.000 2.588 53 F HA 0.634 5.161 4.527 -0.000 0.000 0.314 53 F C -1.135 174.762 175.800 0.162 0.000 1.134 53 F CA -1.301 56.773 58.000 0.122 0.000 0.961 53 F CB 0.367 39.438 39.000 0.119 0.000 1.239 53 F HN 0.318 nan 8.300 nan 0.000 0.448 54 L N 2.870 124.231 121.223 0.229 0.000 2.331 54 L HA 0.696 5.036 4.340 -0.000 0.000 0.278 54 L C -0.247 176.802 176.870 0.299 0.000 1.106 54 L CA 0.374 55.325 54.840 0.186 0.000 0.824 54 L CB 1.202 43.354 42.059 0.155 0.000 1.142 54 L HN 0.826 nan 8.230 nan 0.000 0.443 55 S N 5.433 121.307 115.700 0.291 0.000 2.561 55 S HA 0.596 5.066 4.470 -0.000 0.000 0.303 55 S C -0.634 174.111 174.600 0.242 0.000 1.110 55 S CA -0.779 57.622 58.200 0.334 0.000 1.034 55 S CB 0.905 64.405 63.200 0.500 0.000 1.010 55 S HN 0.694 nan 8.310 nan 0.000 0.482 56 M N 5.448 125.175 119.600 0.212 0.000 2.069 56 M HA 0.402 4.882 4.480 -0.000 0.000 0.349 56 M C -0.392 176.004 176.300 0.160 0.000 1.194 56 M CA 0.114 55.511 55.300 0.162 0.000 1.081 56 M CB 0.531 33.227 32.600 0.160 0.000 1.500 56 M HN 0.644 nan 8.290 nan 0.000 0.438 57 Q N 1.932 121.805 119.800 0.122 0.000 2.312 57 Q HA 0.291 4.631 4.340 -0.000 0.000 0.236 57 Q C 0.965 177.046 176.000 0.134 0.000 0.965 57 Q CA 0.116 55.995 55.803 0.126 0.000 0.894 57 Q CB 0.702 29.504 28.738 0.107 0.000 1.225 57 Q HN 0.824 nan 8.270 nan 0.000 0.478 58 T N -2.471 112.185 114.554 0.168 0.000 2.995 58 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 58 T C 1.031 175.914 174.700 0.305 0.000 1.091 58 T CA 1.183 63.433 62.100 0.250 0.000 1.128 58 T CB -0.148 68.818 68.868 0.163 0.000 0.891 58 T HN 0.721 nan 8.240 nan 0.000 0.492 59 D N 1.336 121.824 120.400 0.147 0.000 2.363 59 D HA 0.163 4.803 4.640 -0.000 0.000 0.220 59 D C 1.705 177.949 176.300 -0.095 0.000 0.994 59 D CA 0.770 54.831 54.000 0.102 0.000 0.890 59 D CB -0.717 40.110 40.800 0.046 0.000 0.906 59 D HN 0.590 nan 8.370 nan 0.000 0.530 60 G N 0.058 108.615 108.800 -0.406 0.000 2.179 60 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 60 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 60 G C 0.041 174.647 174.900 -0.489 0.000 0.990 60 G CA -0.064 44.400 45.100 -1.061 0.000 0.646 60 G HN 0.524 nan 8.290 nan 0.000 0.517 61 N N 0.461 119.011 118.700 -0.250 0.000 2.488 61 N HA 0.478 5.218 4.740 -0.000 0.000 0.274 61 N C -0.293 175.149 175.510 -0.114 0.000 1.111 61 N CA -0.451 52.492 53.050 -0.178 0.000 0.974 61 N CB 1.135 39.543 38.487 -0.130 0.000 1.089 61 N HN 0.296 nan 8.380 nan 0.000 0.465 62 L N 5.370 126.528 121.223 -0.109 0.000 2.270 62 L HA 0.427 4.767 4.340 -0.000 0.000 0.286 62 L C -1.154 175.715 176.870 -0.001 0.000 1.059 62 L CA -0.439 54.415 54.840 0.024 0.000 0.839 62 L CB 0.591 42.727 42.059 0.129 0.000 1.221 62 L HN 0.209 nan 8.230 nan 0.000 0.431 63 V N 5.267 125.169 119.914 -0.020 0.000 2.581 63 V HA 0.482 4.602 4.120 -0.000 0.000 0.303 63 V C -0.274 175.728 176.094 -0.153 0.000 1.041 63 V CA -0.825 61.354 62.300 -0.202 0.000 0.907 63 V CB 2.056 33.538 31.823 -0.569 0.000 0.994 63 V HN 0.353 nan 8.190 nan 0.000 0.442 64 V N 4.879 124.721 119.914 -0.119 0.000 2.328 64 V HA 0.433 4.553 4.120 -0.000 0.000 0.278 64 V C -0.894 174.980 176.094 -0.367 0.000 1.021 64 V CA -0.394 61.834 62.300 -0.120 0.000 0.838 64 V CB 0.820 32.689 31.823 0.077 0.000 0.999 64 V HN 0.720 nan 8.190 nan 0.000 0.447 65 Y N 4.085 124.088 120.300 -0.495 0.000 2.419 65 Y HA 0.486 5.036 4.550 -0.000 0.000 0.328 65 Y C 0.688 176.230 175.900 -0.597 0.000 1.162 65 Y CA -0.897 56.848 58.100 -0.592 0.000 1.174 65 Y CB 1.293 39.238 38.460 -0.859 0.000 1.228 65 Y HN 0.744 nan 8.280 nan 0.000 0.473 66 N N 1.972 120.641 118.700 -0.051 0.000 2.476 66 N HA 0.295 5.035 4.740 -0.000 0.000 0.276 66 N C -2.347 173.284 175.510 0.203 0.000 1.204 66 N CA -2.344 50.727 53.050 0.036 0.000 0.974 66 N CB 0.497 39.017 38.487 0.056 0.000 1.204 66 N HN 0.210 nan 8.380 nan 0.000 0.543 67 P HA -0.102 nan 4.420 nan 0.000 0.218 67 P C 0.376 177.797 177.300 0.202 0.000 1.146 67 P CA 1.271 64.542 63.100 0.284 0.000 0.813 67 P CB 0.012 31.814 31.700 0.170 0.000 0.778 68 S N -0.667 115.121 115.700 0.146 0.000 2.603 68 S HA 0.033 4.503 4.470 -0.000 0.000 0.220 68 S C 0.847 175.514 174.600 0.111 0.000 0.967 68 S CA -0.081 58.181 58.200 0.104 0.000 0.920 68 S CB -1.005 62.240 63.200 0.076 0.000 0.773 68 S HN 0.266 nan 8.310 nan 0.000 0.529 69 N N 0.653 119.450 118.700 0.161 0.000 2.828 69 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 69 N C -0.079 175.556 175.510 0.209 0.000 1.044 69 N CA 0.653 53.783 53.050 0.134 0.000 0.851 69 N CB -0.566 37.937 38.487 0.027 0.000 1.136 69 N HN 0.461 nan 8.380 nan 0.000 0.572 70 K N 1.990 122.497 120.400 0.179 0.000 2.276 70 K HA 0.235 4.555 4.320 -0.000 0.000 0.283 70 K C -2.487 174.215 176.600 0.170 0.000 1.044 70 K CA -1.226 55.154 56.287 0.154 0.000 0.944 70 K CB 0.959 33.508 32.500 0.082 0.000 1.012 70 K HN -0.083 nan 8.250 nan 0.000 0.472 71 P HA 0.041 nan 4.420 nan 0.000 0.282 71 P C 0.320 177.568 177.300 -0.087 0.000 1.274 71 P CA -0.288 62.729 63.100 -0.138 0.000 0.770 71 P CB 0.724 32.288 31.700 -0.227 0.000 0.867 72 I N 1.345 121.867 120.570 -0.080 0.000 2.703 72 I HA 0.141 4.311 4.170 -0.000 0.000 0.259 72 I C 0.810 176.975 176.117 0.081 0.000 1.151 72 I CA 0.878 62.178 61.300 -0.000 0.000 1.470 72 I CB -0.708 37.297 38.000 0.007 0.000 1.112 72 I HN 0.464 nan 8.210 nan 0.000 0.437 73 W N 0.195 121.394 121.300 -0.168 0.000 3.137 73 W HA 0.617 5.277 4.660 -0.000 0.000 0.324 73 W C -1.776 174.649 176.519 -0.158 0.000 1.253 73 W CA -0.617 56.652 57.345 -0.128 0.000 1.183 73 W CB 1.292 30.695 29.460 -0.095 0.000 1.424 73 W HN -0.090 nan 8.180 nan 0.000 0.566 74 A N 1.375 123.464 122.820 -1.218 0.000 2.599 74 A HA 0.461 4.781 4.320 -0.000 0.000 0.294 74 A C 0.097 176.791 177.584 -1.484 0.000 1.055 74 A CA -0.005 51.367 52.037 -1.108 0.000 0.683 74 A CB 0.905 19.567 19.000 -0.564 0.000 1.278 74 A HN 1.111 nan 8.150 nan 0.000 0.412 75 S N 1.140 116.245 115.700 -0.992 0.000 2.489 75 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 75 S C 0.712 175.088 174.600 -0.372 0.000 0.995 75 S CA 0.887 58.736 58.200 -0.585 0.000 0.934 75 S CB -0.330 62.731 63.200 -0.233 0.000 0.771 75 S HN 1.136 nan 8.310 nan 0.000 0.522 76 N N 0.884 119.367 118.700 -0.361 0.000 2.800 76 N HA -0.121 4.619 4.740 -0.000 0.000 0.250 76 N C 0.247 175.651 175.510 -0.177 0.000 1.078 76 N CA 1.545 54.450 53.050 -0.241 0.000 0.804 76 N CB -2.252 36.106 38.487 -0.214 0.000 1.135 76 N HN 0.833 nan 8.380 nan 0.000 0.565 77 T N -2.425 112.017 114.554 -0.188 0.000 3.330 77 T HA 0.418 4.768 4.350 -0.000 0.000 0.249 77 T C 1.023 175.617 174.700 -0.177 0.000 0.980 77 T CA 0.035 62.035 62.100 -0.165 0.000 0.920 77 T CB 0.158 68.916 68.868 -0.182 0.000 1.065 77 T HN 0.394 nan 8.240 nan 0.000 0.588 78 G N -0.859 107.854 108.800 -0.145 0.000 2.476 78 G HA2 0.552 4.512 3.960 -0.000 0.000 0.269 78 G HA3 0.552 4.512 3.960 -0.000 0.000 0.269 78 G C 0.573 175.435 174.900 -0.064 0.000 1.195 78 G CA -0.117 44.915 45.100 -0.113 0.000 0.843 78 G HN 0.649 nan 8.290 nan 0.000 0.545 79 G N 0.002 108.786 108.800 -0.027 0.000 4.142 79 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.131 79 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.131 79 G C 0.245 175.177 174.900 0.055 0.000 2.153 79 G CA 0.026 45.132 45.100 0.010 0.000 0.993 79 G HN 0.830 nan 8.290 nan 0.000 0.294 80 Q N 1.584 121.446 119.800 0.103 0.000 2.307 80 Q HA 0.440 4.780 4.340 -0.000 0.000 0.259 80 Q C -0.115 176.018 176.000 0.221 0.000 0.998 80 Q CA -0.393 55.500 55.803 0.149 0.000 0.923 80 Q CB 0.310 29.148 28.738 0.166 0.000 1.196 80 Q HN 0.415 nan 8.270 nan 0.000 0.416 81 N N 2.703 121.486 118.700 0.139 0.000 2.483 81 N HA 0.406 5.146 4.740 -0.000 0.000 0.264 81 N C -0.445 175.126 175.510 0.102 0.000 1.197 81 N CA 1.111 54.245 53.050 0.141 0.000 0.927 81 N CB 0.694 39.228 38.487 0.080 0.000 1.065 81 N HN 0.746 nan 8.380 nan 0.000 0.461 82 G N 1.866 110.726 108.800 0.101 0.000 2.356 82 G HA2 0.082 4.042 3.960 -0.000 0.000 0.281 82 G HA3 0.082 4.042 3.960 -0.000 0.000 0.281 82 G C -1.705 173.100 174.900 -0.158 0.000 1.246 82 G CA -0.795 44.251 45.100 -0.091 0.000 0.889 82 G HN 0.567 nan 8.290 nan 0.000 0.486 83 N N -0.009 118.503 118.700 -0.314 0.000 2.438 83 N HA 0.735 5.475 4.740 -0.000 0.000 0.282 83 N C -1.479 173.782 175.510 -0.416 0.000 1.037 83 N CA -0.012 52.915 53.050 -0.205 0.000 0.942 83 N CB 1.206 39.622 38.487 -0.119 0.000 1.136 83 N HN 0.426 nan 8.380 nan 0.000 0.481 84 Y N -0.897 119.457 120.300 0.090 0.000 2.609 84 Y HA 0.576 5.126 4.550 -0.000 0.000 0.342 84 Y C -0.143 175.822 175.900 0.109 0.000 1.058 84 Y CA -1.089 57.067 58.100 0.093 0.000 1.055 84 Y CB 1.646 40.148 38.460 0.070 0.000 1.292 84 Y HN 0.217 nan 8.280 nan 0.000 0.476 85 V N -1.468 118.609 119.914 0.272 0.000 2.760 85 V HA 0.653 4.773 4.120 -0.000 0.000 0.309 85 V C -1.205 174.941 176.094 0.087 0.000 1.077 85 V CA -1.145 61.227 62.300 0.121 0.000 0.910 85 V CB 1.236 33.090 31.823 0.052 0.000 1.008 85 V HN 0.939 nan 8.190 nan 0.000 0.424 86 C N 6.190 125.488 119.300 -0.003 0.000 2.281 86 C HA 0.790 5.250 4.460 -0.000 0.000 0.323 86 C C -0.198 174.736 174.990 -0.093 0.000 1.270 86 C CA -0.322 58.668 59.018 -0.046 0.000 1.559 86 C CB -1.160 26.569 27.740 -0.018 0.000 2.239 86 C HN 0.853 nan 8.230 nan 0.000 0.488 87 I N 6.454 126.970 120.570 -0.090 0.000 2.433 87 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 87 I C -0.338 175.684 176.117 -0.159 0.000 1.001 87 I CA -0.644 60.602 61.300 -0.090 0.000 1.119 87 I CB 1.760 39.767 38.000 0.013 0.000 1.289 87 I HN 0.424 nan 8.210 nan 0.000 0.438 88 L N 7.431 128.570 121.223 -0.140 0.000 2.375 88 L HA 0.295 4.635 4.340 -0.000 0.000 0.276 88 L C 0.297 177.088 176.870 -0.132 0.000 1.162 88 L CA 0.192 54.946 54.840 -0.143 0.000 0.991 88 L CB -0.306 41.756 42.059 0.005 0.000 1.315 88 L HN 0.548 nan 8.230 nan 0.000 0.431 89 Q N 2.556 122.254 119.800 -0.171 0.000 2.540 89 Q HA -0.053 4.287 4.340 -0.000 0.000 0.256 89 Q C 0.979 176.824 176.000 -0.258 0.000 1.084 89 Q CA 0.665 56.346 55.803 -0.204 0.000 0.956 89 Q CB 0.620 29.283 28.738 -0.125 0.000 1.303 89 Q HN 0.641 nan 8.270 nan 0.000 0.509 90 K N 0.559 120.735 120.400 -0.373 0.000 2.442 90 K HA -0.134 4.186 4.320 -0.000 0.000 0.198 90 K C 0.215 176.917 176.600 0.171 0.000 1.042 90 K CA 1.502 57.629 56.287 -0.267 0.000 0.958 90 K CB 0.089 32.463 32.500 -0.210 0.000 0.766 90 K HN 0.545 nan 8.250 nan 0.000 0.474 91 D N 0.917 121.335 120.400 0.031 0.000 2.358 91 D HA 0.002 4.642 4.640 -0.000 0.000 0.224 91 D C 0.005 176.216 176.300 -0.149 0.000 1.123 91 D CA -0.456 53.559 54.000 0.024 0.000 0.833 91 D CB 0.027 40.818 40.800 -0.015 0.000 0.946 91 D HN 0.240 nan 8.370 nan 0.000 0.505 92 R N -0.412 119.891 120.500 -0.328 0.000 3.322 92 R HA -0.191 4.149 4.340 -0.000 0.000 0.266 92 R C -1.241 174.802 176.300 -0.427 0.000 1.072 92 R CA 0.266 55.892 56.100 -0.790 0.000 0.715 92 R CB -2.038 27.529 30.300 -1.221 0.000 1.199 92 R HN 0.286 nan 8.270 nan 0.000 0.421 93 N N 0.002 118.519 118.700 -0.306 0.000 2.430 93 N HA 0.273 5.013 4.740 -0.000 0.000 0.290 93 N C -0.952 174.365 175.510 -0.322 0.000 1.063 93 N CA -0.498 52.378 53.050 -0.289 0.000 0.883 93 N CB 2.083 40.443 38.487 -0.212 0.000 1.465 93 N HN 0.037 nan 8.380 nan 0.000 0.493 94 V N 3.281 122.928 119.914 -0.444 0.000 2.408 94 V HA 0.444 4.564 4.120 -0.000 0.000 0.267 94 V C 0.123 175.948 176.094 -0.447 0.000 1.047 94 V CA -0.468 61.504 62.300 -0.546 0.000 0.937 94 V CB 0.857 32.106 31.823 -0.957 0.000 0.999 94 V HN 0.387 nan 8.190 nan 0.000 0.472 95 V N 6.100 125.800 119.914 -0.357 0.000 2.914 95 V HA 0.554 4.674 4.120 -0.000 0.000 0.314 95 V C -0.233 175.623 176.094 -0.397 0.000 1.084 95 V CA -0.668 61.392 62.300 -0.400 0.000 0.963 95 V CB 2.477 34.021 31.823 -0.465 0.000 1.025 95 V HN 0.648 nan 8.190 nan 0.000 0.432 96 I N 2.839 123.148 120.570 -0.434 0.000 2.412 96 I HA 0.521 4.691 4.170 -0.000 0.000 0.296 96 I C -1.288 174.607 176.117 -0.371 0.000 0.987 96 I CA -0.510 60.631 61.300 -0.266 0.000 1.180 96 I CB 1.523 39.422 38.000 -0.169 0.000 1.340 96 I HN 0.518 nan 8.210 nan 0.000 0.455 97 Y N 2.996 123.339 120.300 0.071 0.000 2.499 97 Y HA 0.823 5.373 4.550 -0.000 0.000 0.347 97 Y C 0.495 176.522 175.900 0.212 0.000 0.987 97 Y CA -0.693 57.465 58.100 0.097 0.000 1.044 97 Y CB 2.468 40.952 38.460 0.039 0.000 1.245 97 Y HN 0.691 nan 8.280 nan 0.000 0.461 98 G N 0.116 109.118 108.800 0.336 0.000 2.347 98 G HA2 0.372 4.332 3.960 -0.000 0.000 0.303 98 G HA3 0.372 4.332 3.960 -0.000 0.000 0.303 98 G C -0.998 173.963 174.900 0.102 0.000 1.481 98 G CA -0.770 44.401 45.100 0.119 0.000 0.914 98 G HN 0.621 nan 8.290 nan 0.000 0.638 99 T N -0.462 114.047 114.554 -0.074 0.000 2.732 99 T HA 0.516 4.866 4.350 -0.000 0.000 0.287 99 T C 0.280 174.898 174.700 -0.137 0.000 0.993 99 T CA -0.018 61.893 62.100 -0.314 0.000 0.966 99 T CB 0.674 69.383 68.868 -0.264 0.000 1.047 99 T HN 0.836 nan 8.240 nan 0.000 0.527 100 D N -0.057 120.255 120.400 -0.147 0.000 2.389 100 D HA 0.106 4.746 4.640 -0.000 0.000 0.247 100 D C 0.613 176.905 176.300 -0.013 0.000 1.128 100 D CA -0.663 53.304 54.000 -0.054 0.000 0.884 100 D CB 1.085 41.847 40.800 -0.063 0.000 1.194 100 D HN 0.293 nan 8.370 nan 0.000 0.441 101 R N 1.540 122.068 120.500 0.045 0.000 2.103 101 R HA 0.142 4.482 4.340 -0.000 0.000 0.212 101 R C 0.186 176.594 176.300 0.179 0.000 1.107 101 R CA 0.239 56.392 56.100 0.089 0.000 1.025 101 R CB -0.278 30.078 30.300 0.092 0.000 0.929 101 R HN 0.673 nan 8.270 nan 0.000 0.456 102 W N -0.586 120.697 121.300 -0.028 0.000 3.062 102 W HA 0.611 5.271 4.660 -0.000 0.000 0.336 102 W C -1.873 174.634 176.519 -0.020 0.000 1.224 102 W CA -0.736 56.596 57.345 -0.023 0.000 1.159 102 W CB 1.638 31.087 29.460 -0.019 0.000 1.454 102 W HN 0.080 nan 8.180 nan 0.000 0.569 103 A N 1.165 123.317 122.820 -1.114 0.000 2.594 103 A HA 0.432 4.752 4.320 -0.000 0.000 0.296 103 A C 0.213 176.958 177.584 -1.399 0.000 1.061 103 A CA 0.037 51.444 52.037 -1.050 0.000 0.689 103 A CB 0.870 19.592 19.000 -0.464 0.000 1.280 103 A HN 0.985 nan 8.150 nan 0.000 0.406 104 T N -1.178 112.757 114.554 -1.031 0.000 3.072 104 T HA 0.335 4.685 4.350 -0.000 0.000 0.266 104 T C 1.623 176.128 174.700 -0.325 0.000 1.127 104 T CA 1.353 63.098 62.100 -0.591 0.000 1.107 104 T CB -0.223 68.485 68.868 -0.267 0.000 0.910 104 T HN 2.679 nan 8.240 nan 0.000 0.513 105 G N 1.532 110.149 108.800 -0.305 0.000 2.166 105 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 105 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 105 G C 0.928 175.787 174.900 -0.069 0.000 0.986 105 G CA 0.938 45.941 45.100 -0.161 0.000 0.683 105 G HN 0.971 nan 8.290 nan 0.000 0.527 106 T N -1.760 112.749 114.554 -0.076 0.000 3.163 106 T HA 0.128 4.478 4.350 -0.000 0.000 0.260 106 T C 1.069 175.754 174.700 -0.026 0.000 1.156 106 T CA 0.701 62.774 62.100 -0.044 0.000 1.072 106 T CB -0.149 68.690 68.868 -0.048 0.000 0.937 106 T HN 1.034 nan 8.240 nan 0.000 0.528 107 H N 2.050 121.063 119.070 -0.095 0.000 3.177 107 H HA 0.116 4.672 4.556 -0.000 0.000 0.313 107 H C 0.082 175.368 175.328 -0.069 0.000 0.983 107 H CA 0.846 56.842 56.048 -0.087 0.000 1.358 107 H CB 0.178 29.883 29.762 -0.095 0.000 1.294 107 H HN 0.137 nan 8.280 nan 0.000 0.587 108 T N 0.000 114.108 114.554 -0.744 0.000 3.816 108 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 108 T CA 0.000 61.749 62.100 -0.585 0.000 1.349 108 T CB 0.000 68.695 68.868 -0.288 0.000 0.612 108 T HN 0.000 nan 8.240 nan 0.000 0.658