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 1bnd_1_B DATA FIRST_RESID 8 DATA SEQUENCE RGEVSVcDSE SLWVTDKSSA IDIRGHQVTV LGEIKTQNSP VKQYFYETRc DATA SEQUENCE KEARPVKNGc RGIDDKHWNS QcKTSQTYVR ALTSENNKLV GWRWIRIDTS DATA SEQUENCE cVcALSRXK 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.302 176.300 0.004 0.000 0.893 8 R CA 0.000 56.103 56.100 0.005 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 G N 0.232 109.034 108.800 0.003 0.000 3.651 9 G HA2 0.105 4.065 3.960 0.001 0.000 0.267 9 G HA3 0.105 4.065 3.960 0.001 0.000 0.267 9 G C -0.201 174.700 174.900 0.002 0.000 1.009 9 G CA -0.182 44.920 45.100 0.003 0.000 0.866 9 G HN 0.222 nan 8.290 nan 0.000 0.488 10 E N 0.487 120.688 120.200 0.002 0.000 2.354 10 E HA 0.472 4.823 4.350 0.001 0.000 0.269 10 E C -0.764 175.836 176.600 0.000 0.000 1.036 10 E CA -0.110 56.290 56.400 0.001 0.000 0.876 10 E CB 2.304 32.005 29.700 0.001 0.000 1.009 10 E HN -0.006 nan 8.360 nan 0.000 0.416 11 V N 1.703 121.616 119.914 -0.002 0.000 2.888 11 V HA 0.249 4.370 4.120 0.001 0.000 0.309 11 V C -0.475 175.615 176.094 -0.007 0.000 1.114 11 V CA -0.998 61.300 62.300 -0.003 0.000 0.940 11 V CB 2.238 34.059 31.823 -0.003 0.000 1.021 11 V HN 0.678 nan 8.190 nan 0.000 0.426 12 S N 1.392 117.087 115.700 -0.008 0.000 2.578 12 S HA 0.402 4.873 4.470 0.001 0.000 0.283 12 S C 1.264 175.854 174.600 -0.016 0.000 1.195 12 S CA -0.233 57.959 58.200 -0.013 0.000 1.050 12 S CB 1.778 64.971 63.200 -0.012 0.000 1.012 12 S HN 1.096 nan 8.310 nan 0.000 0.511 13 V N -1.744 118.156 119.914 -0.023 0.000 2.594 13 V HA 0.024 4.145 4.120 0.001 0.000 0.253 13 V C 0.504 176.583 176.094 -0.025 0.000 1.069 13 V CA 0.543 62.827 62.300 -0.027 0.000 1.082 13 V CB -1.300 30.499 31.823 -0.040 0.000 0.680 13 V HN 0.834 nan 8.190 nan 0.000 0.469 14 c N 0.498 119.084 118.600 -0.024 0.000 2.783 14 c HA 0.588 5.159 4.570 0.001 0.000 0.312 14 c C -0.631 173.447 174.090 -0.020 0.000 1.182 14 c CA -1.065 55.251 56.329 -0.023 0.000 1.432 14 c CB 1.662 44.156 42.510 -0.028 0.000 1.933 14 c HN 0.523 nan 8.230 nan 0.000 0.473 15 D N 1.348 121.737 120.400 -0.019 0.000 2.277 15 D HA 0.673 5.313 4.640 0.001 0.000 0.250 15 D C -0.249 176.037 176.300 -0.024 0.000 1.032 15 D CA 0.187 54.176 54.000 -0.018 0.000 0.947 15 D CB 1.981 42.772 40.800 -0.014 0.000 1.159 15 D HN 0.761 nan 8.370 nan 0.000 0.460 16 S N -0.932 114.753 115.700 -0.025 0.000 2.625 16 S HA 0.588 5.059 4.470 0.001 0.000 0.271 16 S C -1.211 173.364 174.600 -0.042 0.000 1.161 16 S CA -1.055 57.123 58.200 -0.037 0.000 0.820 16 S CB 2.443 65.618 63.200 -0.042 0.000 1.137 16 S HN 0.519 nan 8.310 nan 0.000 0.470 17 E N 0.255 120.417 120.200 -0.063 0.000 2.293 17 E HA 0.728 5.078 4.350 0.001 0.000 0.270 17 E C -1.283 175.231 176.600 -0.143 0.000 0.879 17 E CA -0.953 55.402 56.400 -0.075 0.000 0.756 17 E CB 1.982 31.647 29.700 -0.059 0.000 1.208 17 E HN 0.410 nan 8.360 nan 0.000 0.428 18 S N 1.861 117.451 115.700 -0.183 0.000 2.537 18 S HA 0.732 5.203 4.470 0.001 0.000 0.301 18 S C -0.557 173.823 174.600 -0.367 0.000 1.092 18 S CA -0.817 57.144 58.200 -0.399 0.000 1.048 18 S CB 0.662 63.588 63.200 -0.456 0.000 1.053 18 S HN 0.531 nan 8.310 nan 0.000 0.501 19 L N -1.299 119.610 121.223 -0.524 0.000 2.622 19 L HA 0.737 5.077 4.340 0.001 0.000 0.258 19 L C -2.166 174.466 176.870 -0.397 0.000 0.996 19 L CA -1.151 53.512 54.840 -0.296 0.000 0.858 19 L CB 1.152 43.145 42.059 -0.110 0.000 1.449 19 L HN 0.617 nan 8.230 nan 0.000 0.411 20 W N 1.330 122.663 121.300 0.056 0.000 2.331 20 W HA 0.657 5.317 4.660 0.000 0.000 0.306 20 W C -0.538 176.054 176.519 0.121 0.000 1.162 20 W CA -0.528 56.915 57.345 0.163 0.000 1.232 20 W CB 1.865 31.426 29.460 0.168 0.000 1.235 20 W HN 0.185 nan 8.180 nan 0.000 0.479 21 V N 4.075 124.196 119.914 0.346 0.000 2.348 21 V HA 0.129 4.249 4.120 0.001 0.000 0.270 21 V C 0.816 177.114 176.094 0.340 0.000 1.037 21 V CA -0.191 62.277 62.300 0.280 0.000 0.872 21 V CB 0.816 32.792 31.823 0.254 0.000 1.002 21 V HN 0.767 nan 8.190 nan 0.000 0.464 22 T N -0.956 113.732 114.554 0.223 0.000 3.022 22 T HA 0.057 4.407 4.350 0.001 0.000 0.250 22 T C 0.584 175.368 174.700 0.140 0.000 1.060 22 T CA 0.344 62.544 62.100 0.168 0.000 1.013 22 T CB -0.012 68.876 68.868 0.035 0.000 0.982 22 T HN 0.692 nan 8.240 nan 0.000 0.508 23 D N 0.294 120.776 120.400 0.137 0.000 2.891 23 D HA 0.166 4.806 4.640 0.001 0.000 0.332 23 D C -0.124 176.247 176.300 0.118 0.000 1.369 23 D CA -0.535 53.529 54.000 0.106 0.000 0.827 23 D CB -0.009 40.831 40.800 0.068 0.000 1.141 23 D HN 0.225 nan 8.370 nan 0.000 0.464 24 K N 0.613 121.121 120.400 0.180 0.000 2.322 24 K HA 0.206 4.526 4.320 0.001 0.000 0.283 24 K C 0.563 177.234 176.600 0.119 0.000 1.042 24 K CA 0.016 56.395 56.287 0.153 0.000 0.958 24 K CB 0.679 33.310 32.500 0.219 0.000 0.984 24 K HN 0.134 nan 8.250 nan 0.000 0.473 25 S N 0.744 116.483 115.700 0.065 0.000 2.787 25 S HA 0.125 4.596 4.470 0.001 0.000 0.255 25 S C -0.001 174.614 174.600 0.024 0.000 1.051 25 S CA -0.518 57.710 58.200 0.046 0.000 1.124 25 S CB 0.674 63.896 63.200 0.037 0.000 1.104 25 S HN 0.346 nan 8.310 nan 0.000 0.623 26 S N -0.055 115.653 115.700 0.013 0.000 2.541 26 S HA 0.874 5.344 4.470 0.001 0.000 0.271 26 S C -1.228 173.361 174.600 -0.018 0.000 1.133 26 S CA 0.136 58.337 58.200 0.002 0.000 0.876 26 S CB 1.570 64.773 63.200 0.005 0.000 1.105 26 S HN 1.213 nan 8.310 nan 0.000 0.470 27 A N 2.589 125.400 122.820 -0.015 0.000 2.540 27 A HA 0.709 5.030 4.320 0.001 0.000 0.291 27 A C -2.099 175.491 177.584 0.010 0.000 1.083 27 A CA -0.604 51.417 52.037 -0.027 0.000 0.650 27 A CB 0.802 19.756 19.000 -0.075 0.000 1.292 27 A HN 0.617 nan 8.150 nan 0.000 0.435 28 I N 2.621 123.205 120.570 0.023 0.000 2.354 28 I HA 0.331 4.502 4.170 0.001 0.000 0.292 28 I C -0.239 175.941 176.117 0.104 0.000 0.989 28 I CA -0.223 61.116 61.300 0.065 0.000 1.188 28 I CB 1.038 39.074 38.000 0.059 0.000 1.342 28 I HN 0.911 nan 8.210 nan 0.000 0.457 29 D N 5.269 125.738 120.400 0.115 0.000 2.478 29 D HA 0.097 4.737 4.640 0.001 0.000 0.269 29 D C 1.136 177.542 176.300 0.177 0.000 1.232 29 D CA -0.467 53.614 54.000 0.134 0.000 1.059 29 D CB 1.148 41.981 40.800 0.056 0.000 1.104 29 D HN 0.499 nan 8.370 nan 0.000 0.566 30 I N -0.757 119.888 120.570 0.126 0.000 2.756 30 I HA -0.143 4.027 4.170 0.001 0.000 0.262 30 I C 2.047 178.167 176.117 0.005 0.000 1.225 30 I CA 0.778 62.078 61.300 0.001 0.000 1.472 30 I CB 0.029 37.865 38.000 -0.272 0.000 1.094 30 I HN 0.256 nan 8.210 nan 0.000 0.454 31 R N 0.170 120.658 120.500 -0.020 0.000 2.223 31 R HA 0.178 4.519 4.340 0.001 0.000 0.198 31 R C 1.326 177.677 176.300 0.086 0.000 0.984 31 R CA 0.749 56.825 56.100 -0.041 0.000 1.018 31 R CB 0.285 30.424 30.300 -0.268 0.000 0.945 31 R HN 0.485 nan 8.270 nan 0.000 0.479 32 G N 0.606 109.484 108.800 0.129 0.000 2.154 32 G HA2 -0.202 3.758 3.960 0.001 0.000 0.186 32 G HA3 -0.202 3.758 3.960 0.001 0.000 0.186 32 G C -0.257 174.803 174.900 0.266 0.000 1.000 32 G CA -0.488 44.721 45.100 0.182 0.000 0.664 32 G HN 0.416 nan 8.290 nan 0.000 0.513 33 H N -0.017 119.078 119.070 0.041 0.000 2.496 33 H HA 0.476 5.033 4.556 0.000 0.000 0.342 33 H C -0.172 175.171 175.328 0.025 0.000 1.170 33 H CA -0.708 55.357 56.048 0.028 0.000 1.274 33 H CB 1.031 30.807 29.762 0.024 0.000 1.538 33 H HN 0.030 nan 8.280 nan 0.000 0.542 34 Q N 2.400 122.288 119.800 0.147 0.000 2.294 34 Q HA 0.228 4.568 4.340 0.001 0.000 0.257 34 Q C -0.596 175.452 176.000 0.080 0.000 0.955 34 Q CA -0.408 55.442 55.803 0.078 0.000 0.936 34 Q CB 1.476 30.236 28.738 0.038 0.000 1.188 34 Q HN 0.450 nan 8.270 nan 0.000 0.420 35 V N 0.328 120.275 119.914 0.056 0.000 3.001 35 V HA 0.643 4.763 4.120 0.001 0.000 0.314 35 V C -0.077 176.025 176.094 0.013 0.000 1.099 35 V CA -0.862 61.460 62.300 0.037 0.000 0.989 35 V CB 2.041 33.881 31.823 0.029 0.000 1.040 35 V HN 0.566 nan 8.190 nan 0.000 0.434 36 T N 2.569 117.125 114.554 0.004 0.000 2.817 36 T HA 0.529 4.880 4.350 0.001 0.000 0.293 36 T C -0.112 174.582 174.700 -0.010 0.000 0.964 36 T CA -0.134 61.966 62.100 -0.001 0.000 1.085 36 T CB 1.154 70.020 68.868 -0.003 0.000 0.921 36 T HN 0.703 nan 8.240 nan 0.000 0.502 37 V N 5.656 125.574 119.914 0.006 0.000 2.432 37 V HA 0.296 4.417 4.120 0.001 0.000 0.275 37 V C 0.516 176.626 176.094 0.027 0.000 1.043 37 V CA -0.757 61.558 62.300 0.025 0.000 0.925 37 V CB 0.666 32.536 31.823 0.078 0.000 0.985 37 V HN 0.711 nan 8.190 nan 0.000 0.466 38 L N 3.597 124.811 121.223 -0.015 0.000 2.436 38 L HA 0.352 4.692 4.340 0.001 0.000 0.265 38 L C 1.711 178.586 176.870 0.008 0.000 1.168 38 L CA 0.164 54.989 54.840 -0.025 0.000 0.815 38 L CB 0.343 42.354 42.059 -0.081 0.000 1.109 38 L HN 0.772 nan 8.230 nan 0.000 0.462 39 G N 0.716 109.522 108.800 0.011 0.000 2.712 39 G HA2 -0.025 3.935 3.960 0.001 0.000 0.212 39 G HA3 -0.025 3.935 3.960 0.001 0.000 0.212 39 G C 0.360 175.268 174.900 0.014 0.000 1.142 39 G CA 0.200 45.318 45.100 0.029 0.000 0.789 39 G HN 0.712 nan 8.290 nan 0.000 0.535 40 E N -0.774 119.419 120.200 -0.013 0.000 2.413 40 E HA 0.493 4.844 4.350 0.001 0.000 0.277 40 E C -1.504 175.072 176.600 -0.040 0.000 0.958 40 E CA -0.903 55.489 56.400 -0.013 0.000 0.779 40 E CB 1.653 31.352 29.700 -0.002 0.000 1.278 40 E HN -0.029 nan 8.360 nan 0.000 0.456 41 I N 4.176 124.735 120.570 -0.018 0.000 2.388 41 I HA 0.207 4.377 4.170 0.001 0.000 0.281 41 I C 0.223 176.353 176.117 0.022 0.000 1.046 41 I CA -0.545 60.755 61.300 -0.002 0.000 1.187 41 I CB 1.140 39.175 38.000 0.058 0.000 1.351 41 I HN 0.437 nan 8.210 nan 0.000 0.472 42 K N 1.935 122.341 120.400 0.011 0.000 2.062 42 K HA 0.034 4.354 4.320 0.001 0.000 0.205 42 K C 0.746 177.363 176.600 0.027 0.000 1.051 42 K CA 0.702 56.998 56.287 0.015 0.000 0.941 42 K CB -0.494 32.008 32.500 0.004 0.000 0.719 42 K HN 0.442 nan 8.250 nan 0.000 0.440 43 T N 1.704 116.283 114.554 0.042 0.000 2.906 43 T HA -0.085 4.265 4.350 0.001 0.000 0.320 43 T C 0.589 175.316 174.700 0.045 0.000 1.088 43 T CA 0.459 62.587 62.100 0.048 0.000 1.120 43 T CB 0.660 69.568 68.868 0.067 0.000 1.000 43 T HN 0.507 nan 8.240 nan 0.000 0.550 44 Q N 0.915 120.735 119.800 0.033 0.000 2.376 44 Q HA -0.252 4.088 4.340 0.001 0.000 0.187 44 Q C 0.064 176.074 176.000 0.017 0.000 0.603 44 Q CA 0.904 56.721 55.803 0.023 0.000 1.346 44 Q CB -1.597 27.155 28.738 0.024 0.000 1.243 44 Q HN 0.830 nan 8.270 nan 0.000 0.930 45 N N -0.187 118.524 118.700 0.019 0.000 2.629 45 N HA -0.212 4.528 4.740 0.001 0.000 0.278 45 N C -0.017 175.499 175.510 0.011 0.000 1.102 45 N CA 1.167 54.226 53.050 0.014 0.000 0.759 45 N CB -0.535 37.959 38.487 0.010 0.000 0.911 45 N HN 0.546 nan 8.380 nan 0.000 0.553 46 S N 0.033 115.741 115.700 0.013 0.000 2.583 46 S HA 0.381 4.851 4.470 0.001 0.000 0.203 46 S C -1.653 172.952 174.600 0.009 0.000 0.952 46 S CA 0.017 58.223 58.200 0.011 0.000 0.887 46 S CB -0.583 62.626 63.200 0.014 0.000 0.857 46 S HN 0.483 nan 8.310 nan 0.000 0.611 47 P HA 0.599 nan 4.420 nan 0.000 0.296 47 P C -1.467 175.844 177.300 0.018 0.000 1.310 47 P CA -0.629 62.480 63.100 0.015 0.000 0.900 47 P CB 1.645 33.352 31.700 0.011 0.000 1.111 48 V N 2.277 122.206 119.914 0.025 0.000 2.439 48 V HA 0.318 4.439 4.120 0.001 0.000 0.282 48 V C 0.242 176.361 176.094 0.042 0.000 1.039 48 V CA -0.676 61.645 62.300 0.034 0.000 0.913 48 V CB 0.943 32.785 31.823 0.032 0.000 0.983 48 V HN 0.482 nan 8.190 nan 0.000 0.460 49 K N 4.516 124.960 120.400 0.072 0.000 2.276 49 K HA 0.209 4.529 4.320 0.001 0.000 0.259 49 K C -0.078 176.582 176.600 0.101 0.000 1.001 49 K CA -0.004 56.337 56.287 0.091 0.000 0.927 49 K CB 0.530 33.094 32.500 0.106 0.000 0.969 49 K HN 0.856 nan 8.250 nan 0.000 0.490 50 Q N 3.328 123.155 119.800 0.044 0.000 2.400 50 Q HA 0.221 4.561 4.340 0.001 0.000 0.255 50 Q C -1.774 174.120 176.000 -0.177 0.000 1.008 50 Q CA -0.764 54.970 55.803 -0.115 0.000 0.841 50 Q CB 0.554 29.225 28.738 -0.112 0.000 1.220 50 Q HN 0.559 nan 8.270 nan 0.000 0.474 51 Y N 1.512 121.552 120.300 -0.433 0.000 2.576 51 Y HA 0.757 5.308 4.550 0.001 0.000 0.346 51 Y C -1.702 173.863 175.900 -0.559 0.000 1.018 51 Y CA -1.588 56.286 58.100 -0.377 0.000 1.050 51 Y CB 1.002 39.460 38.460 -0.003 0.000 1.280 51 Y HN 0.287 nan 8.280 nan 0.000 0.474 52 F N 1.230 121.399 119.950 0.365 0.000 2.538 52 F HA 0.434 4.961 4.527 0.000 0.000 0.325 52 F C -0.935 174.995 175.800 0.216 0.000 1.066 52 F CA -1.295 56.851 58.000 0.243 0.000 0.946 52 F CB 1.437 40.516 39.000 0.131 0.000 1.199 52 F HN 0.590 nan 8.300 nan 0.000 0.473 53 Y N 2.076 122.376 120.300 -0.000 0.000 2.385 53 Y HA 0.436 4.986 4.550 0.000 0.000 0.341 53 Y C -0.364 175.408 175.900 -0.214 0.000 0.965 53 Y CA -0.443 57.347 58.100 -0.516 0.000 1.180 53 Y CB 0.439 38.433 38.460 -0.777 0.000 1.139 53 Y HN 0.668 nan 8.280 nan 0.000 0.502 54 E N 2.446 122.363 120.200 -0.472 0.000 2.235 54 E HA 0.512 4.863 4.350 0.001 0.000 0.265 54 E C -1.160 175.151 176.600 -0.482 0.000 0.940 54 E CA -0.888 55.319 56.400 -0.323 0.000 0.819 54 E CB 1.782 31.395 29.700 -0.146 0.000 1.206 54 E HN 0.564 nan 8.360 nan 0.000 0.409 55 T N 1.902 116.286 114.554 -0.283 0.000 3.335 55 T HA 0.384 4.734 4.350 0.001 0.000 0.321 55 T C -1.247 173.370 174.700 -0.138 0.000 0.960 55 T CA -0.952 61.005 62.100 -0.238 0.000 1.034 55 T CB 0.576 69.308 68.868 -0.226 0.000 1.040 55 T HN 0.487 nan 8.240 nan 0.000 0.454 56 R N 2.591 123.021 120.500 -0.117 0.000 2.960 56 R HA 0.697 5.037 4.340 0.001 0.000 0.249 56 R C -0.697 175.564 176.300 -0.065 0.000 1.192 56 R CA -0.588 55.464 56.100 -0.081 0.000 1.035 56 R CB 0.237 30.495 30.300 -0.071 0.000 1.234 56 R HN 0.594 nan 8.270 nan 0.000 0.493 57 c N 2.103 120.673 118.600 -0.051 0.000 2.637 57 c HA 0.225 4.796 4.570 0.001 0.000 0.418 57 c C 1.928 175.997 174.090 -0.035 0.000 1.319 57 c CA -0.467 55.838 56.329 -0.040 0.000 1.949 57 c CB 0.521 43.010 42.510 -0.034 0.000 2.639 57 c HN 0.689 nan 8.230 nan 0.000 0.594 58 K N 1.110 121.492 120.400 -0.030 0.000 2.097 58 K HA -0.004 4.316 4.320 0.001 0.000 0.205 58 K C 0.670 177.259 176.600 -0.020 0.000 1.050 58 K CA 1.381 57.653 56.287 -0.025 0.000 0.938 58 K CB 0.101 32.589 32.500 -0.020 0.000 0.718 58 K HN 0.859 nan 8.250 nan 0.000 0.442 59 E N -3.499 116.689 120.200 -0.019 0.000 2.403 59 E HA 0.265 4.615 4.350 0.001 0.000 0.280 59 E C -1.118 175.472 176.600 -0.016 0.000 1.101 59 E CA 0.060 56.451 56.400 -0.016 0.000 0.856 59 E CB 0.750 30.443 29.700 -0.011 0.000 1.303 59 E HN -0.103 nan 8.360 nan 0.000 0.441 60 A N 2.138 124.950 122.820 -0.013 0.000 2.239 60 A HA 0.027 4.348 4.320 0.001 0.000 0.209 60 A C 0.571 178.150 177.584 -0.009 0.000 1.171 60 A CA 0.951 52.981 52.037 -0.012 0.000 0.768 60 A CB -0.201 18.793 19.000 -0.009 0.000 0.790 60 A HN 0.313 nan 8.150 nan 0.000 0.478 61 R N -1.007 119.489 120.500 -0.007 0.000 2.659 61 R HA 0.235 4.575 4.340 0.001 0.000 0.290 61 R C -3.199 173.098 176.300 -0.005 0.000 1.253 61 R CA -1.029 55.068 56.100 -0.004 0.000 1.010 61 R CB 0.379 30.679 30.300 -0.000 0.000 1.236 61 R HN 0.034 nan 8.270 nan 0.000 0.413 62 P HA -0.052 nan 4.420 nan 0.000 0.217 62 P C 0.998 178.296 177.300 -0.003 0.000 1.154 62 P CA 0.779 63.875 63.100 -0.006 0.000 0.841 62 P CB 0.266 31.962 31.700 -0.008 0.000 0.790 63 V N -2.503 117.410 119.914 -0.001 0.000 3.406 63 V HA 0.518 4.639 4.120 0.001 0.000 0.305 63 V C 0.504 176.600 176.094 0.004 0.000 1.136 63 V CA -0.799 61.502 62.300 0.002 0.000 1.011 63 V CB 1.049 32.874 31.823 0.003 0.000 1.221 63 V HN -0.315 nan 8.190 nan 0.000 0.454 64 K N 0.764 121.168 120.400 0.006 0.000 2.726 64 K HA 0.347 4.667 4.320 0.001 0.000 0.209 64 K C 0.890 177.497 176.600 0.011 0.000 1.082 64 K CA 0.122 56.413 56.287 0.007 0.000 1.081 64 K CB -0.150 32.353 32.500 0.005 0.000 0.830 64 K HN 0.729 nan 8.250 nan 0.000 0.470 65 N N -0.197 118.512 118.700 0.015 0.000 2.348 65 N HA 0.033 4.773 4.740 0.001 0.000 0.183 65 N C 0.656 176.183 175.510 0.028 0.000 1.094 65 N CA 1.003 54.067 53.050 0.024 0.000 0.885 65 N CB 0.912 39.417 38.487 0.029 0.000 1.065 65 N HN 0.303 nan 8.380 nan 0.000 0.472 66 G N 0.396 109.207 108.800 0.019 0.000 1.969 66 G HA2 -0.008 3.952 3.960 0.001 0.000 0.055 66 G HA3 -0.008 3.952 3.960 0.001 0.000 0.055 66 G C -0.972 173.929 174.900 0.002 0.000 0.734 66 G CA -0.016 45.092 45.100 0.014 0.000 1.109 66 G HN 0.291 nan 8.290 nan 0.000 0.348 67 c N 1.045 119.642 118.600 -0.004 0.000 2.325 67 c HA 0.858 5.428 4.570 0.001 0.000 0.370 67 c C 0.803 174.887 174.090 -0.010 0.000 1.217 67 c CA -0.558 55.762 56.329 -0.015 0.000 2.254 67 c CB 1.141 43.632 42.510 -0.032 0.000 2.282 67 c HN 0.878 nan 8.230 nan 0.000 0.564 68 R N 0.101 120.593 120.500 -0.013 0.000 2.531 68 R HA 0.488 4.828 4.340 0.001 0.000 0.273 68 R C 1.111 177.404 176.300 -0.011 0.000 1.070 68 R CA 0.911 57.005 56.100 -0.009 0.000 1.112 68 R CB 0.161 30.456 30.300 -0.008 0.000 1.049 68 R HN 1.271 nan 8.270 nan 0.000 0.508 69 G N 3.151 111.948 108.800 -0.004 0.000 2.212 69 G HA2 -0.245 3.716 3.960 0.001 0.000 0.266 69 G HA3 -0.245 3.716 3.960 0.001 0.000 0.266 69 G C 0.209 175.110 174.900 0.001 0.000 0.978 69 G CA 0.255 45.354 45.100 -0.003 0.000 0.632 69 G HN 0.447 nan 8.290 nan 0.000 0.537 70 I N 1.047 121.619 120.570 0.003 0.000 3.004 70 I HA 0.273 4.443 4.170 0.001 0.000 0.287 70 I C 0.426 176.590 176.117 0.079 0.000 1.144 70 I CA -0.716 60.595 61.300 0.018 0.000 1.353 70 I CB 0.849 38.855 38.000 0.010 0.000 1.417 70 I HN 0.041 nan 8.210 nan 0.000 0.602 71 D N 2.727 123.230 120.400 0.172 0.000 2.638 71 D HA 0.043 4.683 4.640 0.001 0.000 0.245 71 D C 0.955 177.398 176.300 0.238 0.000 1.176 71 D CA -0.358 53.767 54.000 0.209 0.000 0.996 71 D CB 0.102 41.093 40.800 0.320 0.000 1.012 71 D HN 0.391 nan 8.370 nan 0.000 0.515 72 D N 1.541 122.025 120.400 0.139 0.000 2.315 72 D HA -0.228 4.413 4.640 0.001 0.000 0.211 72 D C 1.085 177.413 176.300 0.046 0.000 0.977 72 D CA 0.738 54.806 54.000 0.113 0.000 0.894 72 D CB 0.055 40.894 40.800 0.064 0.000 0.910 72 D HN 0.356 nan 8.370 nan 0.000 0.490 73 K N -0.661 119.724 120.400 -0.025 0.000 2.362 73 K HA -0.113 4.207 4.320 0.001 0.000 0.200 73 K C 0.125 176.603 176.600 -0.203 0.000 1.046 73 K CA 1.018 57.219 56.287 -0.143 0.000 0.952 73 K CB -0.120 32.243 32.500 -0.229 0.000 0.753 73 K HN 0.540 nan 8.250 nan 0.000 0.466 74 H N -3.693 115.347 119.070 -0.052 0.000 3.411 74 H HA 0.280 4.837 4.556 0.001 0.000 0.232 74 H C -1.374 173.669 175.328 -0.475 0.000 1.322 74 H CA -0.811 55.083 56.048 -0.258 0.000 1.077 74 H CB -0.871 28.638 29.762 -0.421 0.000 2.741 74 H HN 0.039 nan 8.280 nan 0.000 0.596 75 W N 0.486 121.847 121.300 0.102 0.000 3.571 75 W HA 0.400 5.061 4.660 0.000 0.000 0.294 75 W C -1.216 175.323 176.519 0.035 0.000 1.257 75 W CA -0.694 56.690 57.345 0.064 0.000 1.206 75 W CB 1.765 31.264 29.460 0.065 0.000 1.325 75 W HN -0.001 nan 8.180 nan 0.000 0.546 76 N N 1.633 120.578 118.700 0.409 0.000 2.372 76 N HA 0.624 5.364 4.740 0.001 0.000 0.285 76 N C -0.758 174.848 175.510 0.160 0.000 1.008 76 N CA -0.469 52.707 53.050 0.211 0.000 0.880 76 N CB 1.647 40.221 38.487 0.145 0.000 1.239 76 N HN 0.337 nan 8.380 nan 0.000 0.484 77 S N 1.633 117.386 115.700 0.088 0.000 2.709 77 S HA 0.566 5.036 4.470 0.001 0.000 0.302 77 S C -1.045 173.565 174.600 0.017 0.000 1.127 77 S CA -0.756 57.461 58.200 0.029 0.000 0.905 77 S CB 2.627 65.825 63.200 -0.003 0.000 1.151 77 S HN 0.585 nan 8.310 nan 0.000 0.510 78 Q N -0.550 119.248 119.800 -0.004 0.000 2.545 78 Q HA 0.329 4.669 4.340 0.001 0.000 0.273 78 Q C -2.104 173.884 176.000 -0.019 0.000 0.975 78 Q CA -0.648 55.151 55.803 -0.006 0.000 0.876 78 Q CB 1.791 30.529 28.738 0.000 0.000 1.472 78 Q HN 0.944 nan 8.270 nan 0.000 0.389 79 c N 3.212 121.801 118.600 -0.019 0.000 2.246 79 c HA 0.526 5.096 4.570 0.001 0.000 0.329 79 c C 0.067 174.141 174.090 -0.026 0.000 1.221 79 c CA -0.405 55.908 56.329 -0.026 0.000 1.697 79 c CB -0.152 42.343 42.510 -0.025 0.000 2.312 79 c HN 0.579 nan 8.230 nan 0.000 0.509 80 K N 1.751 122.133 120.400 -0.030 0.000 2.156 80 K HA 0.484 4.805 4.320 0.001 0.000 0.254 80 K C 0.001 176.578 176.600 -0.038 0.000 0.950 80 K CA -0.124 56.145 56.287 -0.031 0.000 0.849 80 K CB 0.965 33.448 32.500 -0.029 0.000 1.100 80 K HN 0.595 nan 8.250 nan 0.000 0.434 81 T N 1.871 116.401 114.554 -0.040 0.000 2.851 81 T HA 0.163 4.513 4.350 0.001 0.000 0.298 81 T C -0.209 174.459 174.700 -0.053 0.000 0.977 81 T CA -0.240 61.831 62.100 -0.048 0.000 1.126 81 T CB 0.602 69.440 68.868 -0.051 0.000 0.916 81 T HN 0.659 nan 8.240 nan 0.000 0.529 82 S N 3.493 119.158 115.700 -0.058 0.000 2.621 82 S HA 0.587 5.058 4.470 0.001 0.000 0.302 82 S C -0.708 173.842 174.600 -0.083 0.000 1.093 82 S CA -0.971 57.188 58.200 -0.068 0.000 1.017 82 S CB 1.496 64.658 63.200 -0.062 0.000 1.077 82 S HN 0.677 nan 8.310 nan 0.000 0.517 83 Q N 0.329 120.062 119.800 -0.111 0.000 2.359 83 Q HA 0.677 5.018 4.340 0.001 0.000 0.275 83 Q C -0.617 175.271 176.000 -0.186 0.000 1.082 83 Q CA -0.940 54.777 55.803 -0.143 0.000 0.849 83 Q CB 2.096 30.733 28.738 -0.168 0.000 1.377 83 Q HN 0.775 nan 8.270 nan 0.000 0.452 84 T N -0.743 113.703 114.554 -0.180 0.000 2.831 84 T HA 0.585 4.936 4.350 0.001 0.000 0.287 84 T C -1.796 172.786 174.700 -0.197 0.000 1.070 84 T CA -0.412 61.586 62.100 -0.169 0.000 1.010 84 T CB 0.734 69.583 68.868 -0.031 0.000 1.264 84 T HN 0.352 nan 8.240 nan 0.000 0.532 85 Y N 0.707 121.053 120.300 0.076 0.000 2.377 85 Y HA 0.620 5.171 4.550 0.001 0.000 0.339 85 Y C 0.091 176.215 175.900 0.372 0.000 1.011 85 Y CA -0.696 57.519 58.100 0.192 0.000 1.093 85 Y CB 1.834 40.375 38.460 0.135 0.000 1.201 85 Y HN 0.464 nan 8.280 nan 0.000 0.455 86 V N 1.130 121.407 119.914 0.606 0.000 2.841 86 V HA 0.638 4.759 4.120 0.001 0.000 0.310 86 V C -0.685 175.580 176.094 0.286 0.000 1.090 86 V CA -1.413 61.194 62.300 0.511 0.000 0.930 86 V CB 1.989 34.012 31.823 0.334 0.000 1.014 86 V HN 0.742 nan 8.190 nan 0.000 0.425 87 R N 2.345 122.765 120.500 -0.132 0.000 2.389 87 R HA 0.744 5.084 4.340 0.001 0.000 0.295 87 R C -0.047 176.350 176.300 0.161 0.000 1.075 87 R CA 0.438 56.313 56.100 -0.375 0.000 1.005 87 R CB 1.492 31.406 30.300 -0.643 0.000 0.987 87 R HN 1.151 nan 8.270 nan 0.000 0.452 88 A N 3.217 126.125 122.820 0.146 0.000 2.498 88 A HA 0.409 4.730 4.320 0.001 0.000 0.298 88 A C -1.352 176.065 177.584 -0.278 0.000 1.075 88 A CA -0.784 51.327 52.037 0.123 0.000 0.714 88 A CB 1.490 20.596 19.000 0.177 0.000 1.299 88 A HN 0.557 nan 8.150 nan 0.000 0.407 89 L N 2.240 123.053 121.223 -0.683 0.000 2.313 89 L HA 0.628 4.968 4.340 0.001 0.000 0.282 89 L C 0.506 177.143 176.870 -0.387 0.000 1.092 89 L CA 1.016 55.301 54.840 -0.925 0.000 0.831 89 L CB 0.603 42.002 42.059 -1.100 0.000 1.159 89 L HN 0.974 nan 8.230 nan 0.000 0.442 90 T N 0.776 115.153 114.554 -0.294 0.000 2.778 90 T HA 0.889 5.239 4.350 0.001 0.000 0.293 90 T C -0.431 174.199 174.700 -0.116 0.000 1.144 90 T CA -0.277 61.734 62.100 -0.148 0.000 1.010 90 T CB 1.534 70.346 68.868 -0.094 0.000 1.325 90 T HN 0.705 nan 8.240 nan 0.000 0.515 91 S N -0.913 114.748 115.700 -0.064 0.000 2.651 91 S HA 0.759 5.230 4.470 0.001 0.000 0.279 91 S C -1.450 173.143 174.600 -0.012 0.000 1.148 91 S CA -0.863 57.312 58.200 -0.041 0.000 0.837 91 S CB 2.194 65.371 63.200 -0.038 0.000 1.138 91 S HN 1.065 nan 8.310 nan 0.000 0.478 92 E N 0.332 120.534 120.200 0.004 0.000 2.281 92 E HA 0.412 4.763 4.350 0.001 0.000 0.266 92 E C -1.033 175.580 176.600 0.021 0.000 0.893 92 E CA -0.521 55.895 56.400 0.027 0.000 0.798 92 E CB 0.535 30.270 29.700 0.059 0.000 1.245 92 E HN 0.686 nan 8.360 nan 0.000 0.410 93 N N 4.060 122.770 118.700 0.016 0.000 2.725 93 N HA -0.224 4.517 4.740 0.001 0.000 0.249 93 N C -0.750 174.763 175.510 0.005 0.000 1.103 93 N CA 1.291 54.347 53.050 0.010 0.000 0.707 93 N CB -1.279 37.215 38.487 0.011 0.000 1.043 93 N HN 0.832 nan 8.380 nan 0.000 0.553 94 N N -2.832 115.869 118.700 0.002 0.000 2.782 94 N HA -0.191 4.550 4.740 0.001 0.000 0.251 94 N C -0.471 175.036 175.510 -0.005 0.000 1.101 94 N CA 1.322 54.370 53.050 -0.004 0.000 0.764 94 N CB -0.376 38.110 38.487 -0.003 0.000 1.122 94 N HN 0.489 nan 8.380 nan 0.000 0.561 95 K N 0.086 120.485 120.400 -0.002 0.000 2.283 95 K HA 0.521 4.842 4.320 0.001 0.000 0.257 95 K C 0.989 177.587 176.600 -0.004 0.000 1.066 95 K CA -0.924 55.362 56.287 -0.002 0.000 0.891 95 K CB 0.612 33.115 32.500 0.005 0.000 1.438 95 K HN 0.069 nan 8.250 nan 0.000 0.464 96 L N 0.391 121.612 121.223 -0.003 0.000 3.739 96 L HA -0.199 4.141 4.340 0.001 0.000 0.442 96 L C -0.104 176.753 176.870 -0.021 0.000 1.241 96 L CA -0.129 54.708 54.840 -0.004 0.000 0.819 96 L CB -1.791 40.272 42.059 0.007 0.000 1.679 96 L HN 0.220 nan 8.230 nan 0.000 0.889 97 V N 0.761 120.655 119.914 -0.034 0.000 2.540 97 V HA 0.515 4.635 4.120 0.001 0.000 0.297 97 V C 1.214 177.261 176.094 -0.079 0.000 1.024 97 V CA 1.233 63.492 62.300 -0.068 0.000 1.105 97 V CB 1.021 32.803 31.823 -0.068 0.000 0.938 97 V HN 0.628 nan 8.190 nan 0.000 0.482 98 G N 4.214 112.933 108.800 -0.136 0.000 2.441 98 G HA2 0.367 4.327 3.960 0.001 0.000 0.294 98 G HA3 0.367 4.327 3.960 0.001 0.000 0.294 98 G C -1.938 172.825 174.900 -0.229 0.000 1.393 98 G CA -1.009 44.016 45.100 -0.125 0.000 0.796 98 G HN 0.518 nan 8.290 nan 0.000 0.494 99 W N 1.191 122.437 121.300 -0.089 0.000 2.388 99 W HA 0.679 5.339 4.660 0.000 0.000 0.308 99 W C 0.937 177.330 176.519 -0.209 0.000 1.263 99 W CA -0.225 57.028 57.345 -0.155 0.000 1.286 99 W CB 0.834 30.182 29.460 -0.186 0.000 1.294 99 W HN 0.211 nan 8.180 nan 0.000 0.493 100 R N 1.746 122.209 120.500 -0.061 0.000 2.807 100 R HA 0.418 4.758 4.340 0.001 0.000 0.276 100 R C -1.311 174.877 176.300 -0.187 0.000 0.979 100 R CA -1.184 54.851 56.100 -0.108 0.000 0.928 100 R CB 1.613 31.889 30.300 -0.039 0.000 1.191 100 R HN 0.398 nan 8.270 nan 0.000 0.471 101 W N 3.861 125.184 121.300 0.039 0.000 2.345 101 W HA 0.348 5.008 4.660 -0.000 0.000 0.308 101 W C 0.432 177.012 176.519 0.102 0.000 1.273 101 W CA -0.342 57.031 57.345 0.046 0.000 1.243 101 W CB 0.467 29.849 29.460 -0.130 0.000 1.260 101 W HN 0.403 nan 8.180 nan 0.000 0.509 102 I N 0.257 121.037 120.570 0.350 0.000 2.797 102 I HA 0.688 4.858 4.170 0.001 0.000 0.307 102 I C -0.320 175.952 176.117 0.258 0.000 1.033 102 I CA -1.821 59.622 61.300 0.238 0.000 1.071 102 I CB 1.785 39.799 38.000 0.023 0.000 1.255 102 I HN 0.187 nan 8.210 nan 0.000 0.445 103 R N 4.489 125.062 120.500 0.121 0.000 2.234 103 R HA 0.619 4.959 4.340 0.001 0.000 0.324 103 R C -0.516 175.728 176.300 -0.094 0.000 1.054 103 R CA -0.197 55.870 56.100 -0.054 0.000 0.912 103 R CB 0.941 31.175 30.300 -0.110 0.000 1.030 103 R HN 0.728 nan 8.270 nan 0.000 0.455 104 I N -1.733 118.774 120.570 -0.105 0.000 2.608 104 I HA 0.484 4.654 4.170 0.001 0.000 0.295 104 I C -0.821 175.242 176.117 -0.090 0.000 1.049 104 I CA -1.251 59.981 61.300 -0.114 0.000 1.063 104 I CB 2.290 40.217 38.000 -0.122 0.000 1.248 104 I HN 0.276 nan 8.210 nan 0.000 0.424 105 D N 3.757 124.106 120.400 -0.086 0.000 2.450 105 D HA 0.054 4.695 4.640 0.001 0.000 0.247 105 D C 0.577 176.832 176.300 -0.075 0.000 1.162 105 D CA 0.423 54.374 54.000 -0.082 0.000 0.879 105 D CB 1.641 42.392 40.800 -0.081 0.000 1.163 105 D HN 0.765 nan 8.370 nan 0.000 0.472 106 T N -0.478 114.037 114.554 -0.065 0.000 2.958 106 T HA 0.135 4.485 4.350 0.001 0.000 0.256 106 T C 0.246 174.922 174.700 -0.041 0.000 0.983 106 T CA 0.379 62.454 62.100 -0.041 0.000 0.924 106 T CB 0.227 69.085 68.868 -0.018 0.000 1.136 106 T HN 0.540 nan 8.240 nan 0.000 0.506 107 S N -0.787 114.882 115.700 -0.052 0.000 2.643 107 S HA 0.451 4.921 4.470 0.001 0.000 0.266 107 S C -1.587 172.984 174.600 -0.049 0.000 1.130 107 S CA -0.853 57.320 58.200 -0.045 0.000 0.817 107 S CB 1.022 64.204 63.200 -0.030 0.000 1.107 107 S HN 0.162 nan 8.310 nan 0.000 0.471 108 c N 2.044 120.618 118.600 -0.043 0.000 2.345 108 c HA 0.899 5.470 4.570 0.001 0.000 0.323 108 c C -0.565 173.501 174.090 -0.039 0.000 1.276 108 c CA 0.051 56.355 56.329 -0.042 0.000 1.543 108 c CB -0.063 42.423 42.510 -0.039 0.000 2.211 108 c HN 0.829 nan 8.230 nan 0.000 0.493 109 V N 5.292 125.181 119.914 -0.041 0.000 2.876 109 V HA 0.500 4.620 4.120 0.001 0.000 0.312 109 V C -0.228 175.838 176.094 -0.047 0.000 1.085 109 V CA -0.599 61.674 62.300 -0.044 0.000 0.945 109 V CB 2.008 33.803 31.823 -0.045 0.000 1.017 109 V HN 1.050 nan 8.190 nan 0.000 0.428 110 c N 5.116 123.682 118.600 -0.056 0.000 2.394 110 c HA 0.770 5.341 4.570 0.001 0.000 0.362 110 c C 0.719 174.763 174.090 -0.077 0.000 1.268 110 c CA -0.397 55.894 56.329 -0.065 0.000 1.828 110 c CB -0.566 41.897 42.510 -0.078 0.000 2.442 110 c HN 0.998 nan 8.230 nan 0.000 0.549 111 A N 7.566 130.348 122.820 -0.062 0.000 2.260 111 A HA 0.660 4.980 4.320 0.001 0.000 0.314 111 A C -0.504 177.042 177.584 -0.063 0.000 1.257 111 A CA -0.387 51.616 52.037 -0.057 0.000 0.871 111 A CB 0.330 19.313 19.000 -0.030 0.000 1.166 111 A HN 0.937 nan 8.150 nan 0.000 0.522 112 L N 1.876 123.035 121.223 -0.105 0.000 2.325 112 L HA 0.607 4.947 4.340 0.001 0.000 0.279 112 L C 0.500 177.411 176.870 0.068 0.000 1.054 112 L CA -0.327 54.435 54.840 -0.129 0.000 0.804 112 L CB 1.797 43.554 42.059 -0.502 0.000 1.200 112 L HN 0.663 nan 8.230 nan 0.000 0.436 113 S N 1.479 117.337 115.700 0.264 0.000 2.541 113 S HA 0.576 5.046 4.470 0.001 0.000 0.280 113 S C -0.395 174.471 174.600 0.443 0.000 1.112 113 S CA -0.711 57.668 58.200 0.298 0.000 0.925 113 S CB 1.902 65.197 63.200 0.157 0.000 1.067 113 S HN 0.519 nan 8.310 nan 0.000 0.479 116 K N 0.000 120.314 120.400 -0.143 0.000 2.780 116 K HA 0.000 4.320 4.320 0.001 0.000 0.191 116 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 116 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543