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 2pav_1_P DATA FIRST_RESID 1 DATA SEQUENCE AGWNAYIDNL MADGTCQDAA IVGYKDSPSV WAAVPGKTFV NITPAEVGVL DATA SEQUENCE VGKDRSSFYV NGLTLGGQKC SVIRDSLLQD GEFSMDLRTK STGGAPTFNV DATA SEQUENCE TVTKTDKTLV LLMGKEGVHG GLINKKCYEM ASHLRRSQY 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 0.000 177.526 177.584 -0.097 0.000 1.274 1 A CA 0.000 51.937 52.037 -0.166 0.000 0.836 1 A CB 0.000 18.895 19.000 -0.175 0.000 0.831 2 G N -0.085 108.665 108.800 -0.084 0.000 2.485 2 G HA2 0.368 4.328 3.960 0.000 0.000 0.260 2 G HA3 0.368 4.328 3.960 0.000 0.000 0.260 2 G C 0.453 175.302 174.900 -0.085 0.000 1.459 2 G CA 0.020 45.027 45.100 -0.156 0.000 1.060 2 G HN 0.864 nan 8.290 nan 0.000 0.546 3 W N -0.321 121.029 121.300 0.084 0.000 2.519 3 W HA 0.010 4.670 4.660 0.000 0.000 0.266 3 W C 2.418 179.059 176.519 0.204 0.000 1.253 3 W CA 0.256 57.685 57.345 0.140 0.000 1.274 3 W CB 0.081 29.596 29.460 0.091 0.000 1.114 3 W HN 0.289 nan 8.180 nan 0.000 0.596 4 N N 0.621 119.507 118.700 0.310 0.000 2.223 4 N HA -0.154 4.586 4.740 0.000 0.000 0.185 4 N C 1.786 177.406 175.510 0.182 0.000 1.016 4 N CA 1.710 54.892 53.050 0.220 0.000 0.863 4 N CB -0.979 37.590 38.487 0.136 0.000 0.983 4 N HN 0.145 nan 8.380 nan 0.000 0.429 5 A N 0.095 123.004 122.820 0.148 0.000 1.972 5 A HA -0.155 4.165 4.320 0.000 0.000 0.219 5 A C 1.828 179.417 177.584 0.009 0.000 1.169 5 A CA 0.975 53.035 52.037 0.038 0.000 0.635 5 A CB -0.794 18.179 19.000 -0.045 0.000 0.810 5 A HN 0.274 nan 8.150 nan 0.000 0.446 6 Y N -0.054 120.296 120.300 0.082 0.000 2.224 6 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 6 Y C 2.285 178.251 175.900 0.110 0.000 1.146 6 Y CA 1.235 59.408 58.100 0.122 0.000 1.182 6 Y CB -0.174 38.450 38.460 0.274 0.000 0.983 6 Y HN 0.216 nan 8.280 nan 0.000 0.524 7 I N -0.110 120.617 120.570 0.262 0.000 2.202 7 I HA -0.261 3.909 4.170 0.000 0.000 0.242 7 I C 1.895 178.068 176.117 0.094 0.000 1.091 7 I CA 1.287 62.689 61.300 0.171 0.000 1.368 7 I CB -1.328 36.769 38.000 0.161 0.000 1.058 7 I HN 0.229 nan 8.210 nan 0.000 0.410 8 D N 0.839 121.279 120.400 0.066 0.000 2.116 8 D HA -0.241 4.399 4.640 0.000 0.000 0.193 8 D C 1.973 178.271 176.300 -0.003 0.000 0.998 8 D CA 1.291 55.304 54.000 0.022 0.000 0.836 8 D CB -0.462 40.340 40.800 0.003 0.000 0.951 8 D HN 0.389 nan 8.370 nan 0.000 0.449 9 N N 0.695 119.375 118.700 -0.033 0.000 2.084 9 N HA -0.127 4.613 4.740 0.000 0.000 0.190 9 N C 2.159 177.659 175.510 -0.016 0.000 1.030 9 N CA 0.723 53.733 53.050 -0.066 0.000 0.849 9 N CB -0.169 38.218 38.487 -0.167 0.000 1.012 9 N HN 0.180 nan 8.380 nan 0.000 0.423 10 L N 0.340 121.579 121.223 0.027 0.000 2.141 10 L HA -0.059 4.281 4.340 0.000 0.000 0.209 10 L C 2.240 179.137 176.870 0.045 0.000 1.094 10 L CA 0.714 55.587 54.840 0.054 0.000 0.763 10 L CB -0.167 41.951 42.059 0.098 0.000 0.908 10 L HN 0.209 nan 8.230 nan 0.000 0.437 11 M N -1.150 118.473 119.600 0.039 0.000 2.556 11 M HA 0.079 4.559 4.480 0.000 0.000 0.245 11 M C 2.357 178.665 176.300 0.014 0.000 1.128 11 M CA 0.628 55.945 55.300 0.028 0.000 1.069 11 M CB -0.818 31.799 32.600 0.028 0.000 1.469 11 M HN 0.214 nan 8.290 nan 0.000 0.494 12 A N 1.691 124.515 122.820 0.008 0.000 1.883 12 A HA -0.199 4.121 4.320 0.000 0.000 0.217 12 A C 1.609 179.194 177.584 0.002 0.000 1.186 12 A CA 2.292 54.329 52.037 -0.001 0.000 0.624 12 A CB -0.811 18.182 19.000 -0.012 0.000 0.822 12 A HN 0.570 nan 8.150 nan 0.000 0.444 13 D N -2.147 118.258 120.400 0.007 0.000 2.349 13 D HA 0.267 4.907 4.640 0.000 0.000 0.224 13 D C 1.176 177.483 176.300 0.011 0.000 1.029 13 D CA 1.048 55.053 54.000 0.009 0.000 0.879 13 D CB -0.609 40.199 40.800 0.013 0.000 0.906 13 D HN 0.867 nan 8.370 nan 0.000 0.528 14 G N -0.051 108.755 108.800 0.010 0.000 2.179 14 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 14 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 14 G C 1.191 176.098 174.900 0.011 0.000 0.977 14 G CA 1.043 46.148 45.100 0.007 0.000 0.641 14 G HN 0.626 nan 8.290 nan 0.000 0.533 15 T N -3.068 111.497 114.554 0.019 0.000 3.067 15 T HA 0.342 4.692 4.350 0.000 0.000 0.261 15 T C 1.149 175.862 174.700 0.022 0.000 1.110 15 T CA 0.995 63.111 62.100 0.028 0.000 1.113 15 T CB 0.100 68.992 68.868 0.040 0.000 0.917 15 T HN 0.607 nan 8.240 nan 0.000 0.499 16 C N 2.478 121.787 119.300 0.013 0.000 2.391 16 C HA 0.524 4.984 4.460 0.000 0.000 0.339 16 C C 1.722 176.686 174.990 -0.043 0.000 1.205 16 C CA -0.843 58.175 59.018 0.001 0.000 1.937 16 C CB 1.618 29.379 27.740 0.034 0.000 2.341 16 C HN 0.686 nan 8.230 nan 0.000 0.516 17 Q N 0.634 120.369 119.800 -0.108 0.000 2.396 17 Q HA 0.233 4.573 4.340 0.000 0.000 0.209 17 Q C -0.296 175.602 176.000 -0.170 0.000 0.906 17 Q CA 0.666 56.367 55.803 -0.170 0.000 0.927 17 Q CB 0.575 29.125 28.738 -0.313 0.000 1.069 17 Q HN 0.708 nan 8.270 nan 0.000 0.523 18 D N -0.413 119.902 120.400 -0.142 0.000 2.655 18 D HA 0.686 5.326 4.640 0.000 0.000 0.229 18 D C -1.880 174.504 176.300 0.139 0.000 1.229 18 D CA -0.432 53.488 54.000 -0.134 0.000 0.807 18 D CB 2.430 42.902 40.800 -0.548 0.000 1.514 18 D HN 0.206 nan 8.370 nan 0.000 0.444 19 A N 0.530 123.521 122.820 0.285 0.000 2.589 19 A HA 0.860 5.180 4.320 0.000 0.000 0.296 19 A C -1.707 176.058 177.584 0.301 0.000 1.062 19 A CA 0.022 52.253 52.037 0.324 0.000 0.686 19 A CB 1.507 20.611 19.000 0.174 0.000 1.282 19 A HN 0.904 nan 8.150 nan 0.000 0.404 20 A N 1.252 124.161 122.820 0.148 0.000 2.604 20 A HA 0.735 5.055 4.320 0.000 0.000 0.295 20 A C -1.571 175.980 177.584 -0.056 0.000 1.067 20 A CA -0.403 51.665 52.037 0.051 0.000 0.683 20 A CB 1.013 20.016 19.000 0.005 0.000 1.281 20 A HN 0.909 nan 8.150 nan 0.000 0.407 21 I N 1.957 122.484 120.570 -0.072 0.000 2.389 21 I HA 0.492 4.662 4.170 0.000 0.000 0.288 21 I C -0.763 175.116 176.117 -0.397 0.000 0.999 21 I CA -0.626 60.534 61.300 -0.233 0.000 1.129 21 I CB 1.208 39.065 38.000 -0.238 0.000 1.288 21 I HN 0.315 nan 8.210 nan 0.000 0.444 22 V N 4.812 124.399 119.914 -0.546 0.000 2.444 22 V HA 0.550 4.670 4.120 0.000 0.000 0.294 22 V C 0.633 176.145 176.094 -0.970 0.000 1.022 22 V CA -0.737 61.185 62.300 -0.630 0.000 0.850 22 V CB 1.902 33.511 31.823 -0.355 0.000 0.992 22 V HN 0.901 nan 8.190 nan 0.000 0.426 23 G N 2.856 110.737 108.800 -1.532 0.000 2.364 23 G HA2 0.307 4.267 3.960 0.000 0.000 0.267 23 G HA3 0.307 4.267 3.960 0.000 0.000 0.267 23 G C 0.031 174.650 174.900 -0.467 0.000 1.233 23 G CA -0.032 44.275 45.100 -1.320 0.000 0.885 23 G HN 1.033 nan 8.290 nan 0.000 0.490 24 Y N 0.665 120.736 120.300 -0.382 0.000 2.444 24 Y HA 0.457 5.007 4.550 0.000 0.000 0.249 24 Y C 0.767 176.594 175.900 -0.121 0.000 1.134 24 Y CA -0.831 57.138 58.100 -0.219 0.000 1.261 24 Y CB 0.289 38.626 38.460 -0.204 0.000 1.143 24 Y HN 0.091 nan 8.280 nan 0.000 0.523 25 K N 2.412 122.567 120.400 -0.408 0.000 2.154 25 K HA 0.124 4.444 4.320 0.000 0.000 0.264 25 K C -0.007 176.543 176.600 -0.084 0.000 1.008 25 K CA 0.219 56.360 56.287 -0.243 0.000 0.937 25 K CB 0.601 32.920 32.500 -0.300 0.000 1.002 25 K HN 0.352 nan 8.250 nan 0.000 0.469 26 D N 0.168 120.544 120.400 -0.040 0.000 3.845 26 D HA -0.203 4.437 4.640 0.000 0.000 0.144 26 D C -0.497 175.806 176.300 0.003 0.000 0.889 26 D CA 1.320 55.313 54.000 -0.012 0.000 1.096 26 D CB -0.910 39.886 40.800 -0.008 0.000 0.515 26 D HN 0.513 nan 8.370 nan 0.000 0.525 27 S N 3.091 118.800 115.700 0.014 0.000 2.399 27 S HA 0.468 4.938 4.470 0.000 0.000 0.301 27 S C -2.286 172.331 174.600 0.029 0.000 1.093 27 S CA -0.926 57.287 58.200 0.022 0.000 1.077 27 S CB 1.393 64.610 63.200 0.027 0.000 0.980 27 S HN 0.133 nan 8.310 nan 0.000 0.494 28 P HA 0.253 nan 4.420 nan 0.000 0.269 28 P C -0.486 176.820 177.300 0.010 0.000 1.209 28 P CA -0.177 62.918 63.100 -0.009 0.000 0.776 28 P CB 0.622 32.312 31.700 -0.016 0.000 0.876 29 S N -0.168 115.530 115.700 -0.004 0.000 2.565 29 S HA 0.453 4.923 4.470 0.000 0.000 0.269 29 S C -0.484 174.113 174.600 -0.005 0.000 1.153 29 S CA -0.990 57.238 58.200 0.045 0.000 0.835 29 S CB 0.851 64.136 63.200 0.142 0.000 1.122 29 S HN 0.395 nan 8.310 nan 0.000 0.462 30 V N 1.320 121.252 119.914 0.030 0.000 2.521 30 V HA 0.364 4.484 4.120 0.000 0.000 0.286 30 V C 0.418 176.625 176.094 0.188 0.000 1.034 30 V CA -0.026 62.286 62.300 0.021 0.000 1.045 30 V CB -0.168 31.674 31.823 0.032 0.000 0.974 30 V HN 0.963 nan 8.190 nan 0.000 0.480 31 W N 4.021 125.216 121.300 -0.174 0.000 2.494 31 W HA 0.607 5.267 4.660 0.000 0.000 0.286 31 W C 0.947 177.426 176.519 -0.067 0.000 1.218 31 W CA 0.512 57.719 57.345 -0.230 0.000 1.313 31 W CB -0.310 28.756 29.460 -0.657 0.000 1.105 31 W HN 1.043 nan 8.180 nan 0.000 0.561 32 A N -1.067 121.865 122.820 0.186 0.000 2.594 32 A HA 0.775 5.096 4.320 0.000 0.000 0.296 32 A C -1.426 176.244 177.584 0.142 0.000 1.061 32 A CA -0.090 52.062 52.037 0.192 0.000 0.689 32 A CB 0.647 19.821 19.000 0.290 0.000 1.280 32 A HN 0.317 nan 8.150 nan 0.000 0.406 33 A N 0.106 123.008 122.820 0.136 0.000 2.601 33 A HA 0.681 5.002 4.320 0.000 0.000 0.291 33 A C -0.890 176.761 177.584 0.111 0.000 1.075 33 A CA -0.354 51.763 52.037 0.134 0.000 0.671 33 A CB 0.487 19.568 19.000 0.134 0.000 1.277 33 A HN 1.830 nan 8.150 nan 0.000 0.417 34 V N 2.533 122.507 119.914 0.101 0.000 2.493 34 V HA 0.217 4.337 4.120 0.000 0.000 0.292 34 V C -1.978 174.138 176.094 0.037 0.000 1.016 34 V CA -0.389 61.945 62.300 0.056 0.000 1.097 34 V CB 0.127 31.964 31.823 0.023 0.000 0.947 34 V HN 0.708 nan 8.190 nan 0.000 0.479 35 P HA 0.237 nan 4.420 nan 0.000 0.268 35 P C 0.905 178.205 177.300 0.001 0.000 1.205 35 P CA 1.015 64.129 63.100 0.022 0.000 0.771 35 P CB 0.640 32.354 31.700 0.022 0.000 0.858 36 G N 0.780 109.579 108.800 -0.001 0.000 2.148 36 G HA2 -0.217 3.744 3.960 0.000 0.000 0.254 36 G HA3 -0.217 3.744 3.960 0.000 0.000 0.254 36 G C 0.521 175.399 174.900 -0.037 0.000 0.981 36 G CA 0.171 45.262 45.100 -0.014 0.000 0.670 36 G HN 0.493 nan 8.290 nan 0.000 0.528 37 K N -1.215 119.156 120.400 -0.050 0.000 2.522 37 K HA 0.627 4.947 4.320 0.000 0.000 0.258 37 K C 1.610 178.146 176.600 -0.107 0.000 0.981 37 K CA 0.432 56.657 56.287 -0.104 0.000 1.491 37 K CB -0.562 31.848 32.500 -0.151 0.000 2.722 37 K HN 0.030 nan 8.250 nan 0.000 0.934 38 T N 0.544 114.981 114.554 -0.196 0.000 3.087 38 T HA 0.103 4.453 4.350 0.000 0.000 0.237 38 T C 1.731 176.423 174.700 -0.012 0.000 0.990 38 T CA 0.400 62.401 62.100 -0.164 0.000 1.160 38 T CB -0.197 68.490 68.868 -0.300 0.000 0.923 38 T HN 0.118 nan 8.240 nan 0.000 0.442 39 F N 1.664 121.601 119.950 -0.022 0.000 2.269 39 F HA 0.034 4.561 4.527 0.000 0.000 0.301 39 F C 2.397 178.186 175.800 -0.017 0.000 1.082 39 F CA -0.488 57.498 58.000 -0.023 0.000 1.360 39 F CB -1.312 37.672 39.000 -0.026 0.000 1.041 39 F HN -0.014 nan 8.300 nan 0.000 0.512 40 V N 0.846 120.862 119.914 0.171 0.000 2.688 40 V HA -0.288 3.832 4.120 0.000 0.000 0.256 40 V C 1.138 177.278 176.094 0.076 0.000 1.084 40 V CA 2.208 64.569 62.300 0.103 0.000 1.103 40 V CB -0.691 31.173 31.823 0.068 0.000 0.688 40 V HN 0.387 nan 8.190 nan 0.000 0.480 41 N N 0.119 118.864 118.700 0.075 0.000 2.268 41 N HA 0.246 4.986 4.740 0.000 0.000 0.204 41 N C 0.276 175.820 175.510 0.057 0.000 1.124 41 N CA 0.134 53.217 53.050 0.054 0.000 0.838 41 N CB -0.027 38.483 38.487 0.039 0.000 0.994 41 N HN 0.695 nan 8.380 nan 0.000 0.489 42 I N -0.362 120.251 120.570 0.071 0.000 2.710 42 I HA 0.096 4.266 4.170 0.000 0.000 0.286 42 I C 0.697 176.825 176.117 0.019 0.000 1.181 42 I CA -0.333 60.994 61.300 0.045 0.000 1.430 42 I CB 0.413 38.424 38.000 0.019 0.000 1.367 42 I HN -0.074 nan 8.210 nan 0.000 0.577 43 T N 1.962 116.524 114.554 0.013 0.000 2.943 43 T HA 0.546 4.896 4.350 0.000 0.000 0.284 43 T C -1.839 172.861 174.700 -0.001 0.000 1.015 43 T CA -1.889 60.216 62.100 0.009 0.000 1.042 43 T CB 1.582 70.458 68.868 0.013 0.000 1.055 43 T HN 0.453 nan 8.240 nan 0.000 0.500 44 P HA -0.106 nan 4.420 nan 0.000 0.216 44 P C 1.695 178.996 177.300 0.001 0.000 1.153 44 P CA 1.698 64.798 63.100 0.001 0.000 0.858 44 P CB -0.271 31.433 31.700 0.008 0.000 0.789 45 A N -0.114 122.709 122.820 0.004 0.000 1.883 45 A HA -0.267 4.053 4.320 0.000 0.000 0.217 45 A C 2.150 179.736 177.584 0.002 0.000 1.186 45 A CA 1.894 53.934 52.037 0.005 0.000 0.624 45 A CB -1.254 17.751 19.000 0.008 0.000 0.822 45 A HN 0.207 nan 8.150 nan 0.000 0.444 46 E N -0.496 119.704 120.200 -0.001 0.000 2.106 46 E HA -0.104 4.246 4.350 0.000 0.000 0.192 46 E C 1.963 178.546 176.600 -0.029 0.000 0.984 46 E CA 1.142 57.537 56.400 -0.008 0.000 0.806 46 E CB -0.250 29.448 29.700 -0.004 0.000 0.750 46 E HN 0.400 nan 8.360 nan 0.000 0.458 47 V N 0.856 120.749 119.914 -0.035 0.000 2.332 47 V HA -0.221 3.899 4.120 0.000 0.000 0.248 47 V C 2.339 178.409 176.094 -0.041 0.000 1.055 47 V CA 2.007 64.274 62.300 -0.054 0.000 1.038 47 V CB -0.949 30.847 31.823 -0.044 0.000 0.651 47 V HN 0.423 nan 8.190 nan 0.000 0.450 48 G N -0.302 108.490 108.800 -0.013 0.000 2.422 48 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 48 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 48 G C 1.650 176.552 174.900 0.004 0.000 1.146 48 G CA 1.167 46.267 45.100 -0.001 0.000 0.769 48 G HN 0.394 nan 8.290 nan 0.000 0.547 49 V N 0.919 120.842 119.914 0.015 0.000 2.295 49 V HA -0.159 3.961 4.120 0.000 0.000 0.246 49 V C 2.911 179.052 176.094 0.080 0.000 1.049 49 V CA 1.542 63.879 62.300 0.062 0.000 1.024 49 V CB -0.503 31.362 31.823 0.069 0.000 0.648 49 V HN 0.345 nan 8.190 nan 0.000 0.447 50 L N 0.401 121.615 121.223 -0.015 0.000 2.012 50 L HA -0.139 4.201 4.340 0.000 0.000 0.210 50 L C 2.254 179.085 176.870 -0.065 0.000 1.073 50 L CA 1.942 56.733 54.840 -0.081 0.000 0.748 50 L CB -0.472 41.495 42.059 -0.154 0.000 0.891 50 L HN 0.491 nan 8.230 nan 0.000 0.431 51 V N -3.833 116.027 119.914 -0.089 0.000 3.621 51 V HA 0.355 4.475 4.120 0.000 0.000 0.285 51 V C 1.097 177.168 176.094 -0.038 0.000 1.346 51 V CA 0.056 62.282 62.300 -0.125 0.000 1.104 51 V CB -0.815 30.851 31.823 -0.261 0.000 0.913 51 V HN 0.171 nan 8.190 nan 0.000 0.432 52 G N 0.219 109.020 108.800 0.002 0.000 2.651 52 G HA2 0.229 4.189 3.960 0.000 0.000 0.260 52 G HA3 0.229 4.189 3.960 0.000 0.000 0.260 52 G C 0.564 175.462 174.900 -0.003 0.000 1.216 52 G CA 0.148 45.251 45.100 0.004 0.000 0.913 52 G HN 0.354 nan 8.290 nan 0.000 0.535 53 K N -0.884 119.506 120.400 -0.016 0.000 2.097 53 K HA -0.102 4.218 4.320 0.000 0.000 0.206 53 K C 0.505 177.070 176.600 -0.058 0.000 1.049 53 K CA 0.859 57.131 56.287 -0.025 0.000 0.933 53 K CB -0.001 32.487 32.500 -0.021 0.000 0.717 53 K HN 0.443 nan 8.250 nan 0.000 0.442 54 D N 1.121 121.464 120.400 -0.094 0.000 2.342 54 D HA -0.007 4.634 4.640 0.000 0.000 0.260 54 D C -0.131 175.965 176.300 -0.340 0.000 1.278 54 D CA 0.056 53.948 54.000 -0.181 0.000 0.910 54 D CB 0.627 41.316 40.800 -0.186 0.000 1.079 54 D HN 0.064 nan 8.370 nan 0.000 0.496 55 R N 2.245 122.555 120.500 -0.317 0.000 2.515 55 R HA 0.104 4.444 4.340 0.000 0.000 0.294 55 R C 1.078 176.999 176.300 -0.631 0.000 1.021 55 R CA -0.022 55.817 56.100 -0.435 0.000 1.081 55 R CB -0.276 30.001 30.300 -0.038 0.000 1.263 55 R HN 0.416 nan 8.270 nan 0.000 0.557 56 S N -2.490 112.831 115.700 -0.631 0.000 2.663 56 S HA 0.100 4.570 4.470 0.000 0.000 0.247 56 S C 1.567 175.966 174.600 -0.335 0.000 1.074 56 S CA -0.118 57.914 58.200 -0.280 0.000 0.955 56 S CB 0.264 63.449 63.200 -0.025 0.000 0.901 56 S HN 0.000 nan 8.310 nan 0.000 0.505 57 S N 2.495 117.928 115.700 -0.446 0.000 2.423 57 S HA 0.063 4.533 4.470 0.000 0.000 0.231 57 S C 1.301 175.804 174.600 -0.160 0.000 1.014 57 S CA 1.347 59.411 58.200 -0.226 0.000 0.965 57 S CB -0.612 62.486 63.200 -0.169 0.000 0.785 57 S HN 0.775 nan 8.310 nan 0.000 0.495 58 F N -0.292 119.548 119.950 -0.183 0.000 2.699 58 F HA 0.181 4.708 4.527 0.000 0.000 0.298 58 F C 1.212 176.884 175.800 -0.212 0.000 1.154 58 F CA -0.461 57.411 58.000 -0.214 0.000 1.457 58 F CB -1.487 37.365 39.000 -0.246 0.000 1.106 58 F HN 0.134 nan 8.300 nan 0.000 0.585 59 Y N -0.008 120.455 120.300 0.272 0.000 2.475 59 Y HA 0.085 4.635 4.550 0.000 0.000 0.289 59 Y C 2.370 178.317 175.900 0.077 0.000 1.121 59 Y CA 0.085 58.281 58.100 0.160 0.000 1.257 59 Y CB -1.028 37.501 38.460 0.114 0.000 1.026 59 Y HN 0.017 nan 8.280 nan 0.000 0.555 60 V N 0.400 120.413 119.914 0.165 0.000 2.392 60 V HA -0.264 3.856 4.120 0.000 0.000 0.249 60 V C 1.280 177.428 176.094 0.090 0.000 1.059 60 V CA 2.303 64.663 62.300 0.101 0.000 1.051 60 V CB -0.412 31.444 31.823 0.054 0.000 0.658 60 V HN 0.509 nan 8.190 nan 0.000 0.455 61 N N -1.357 117.400 118.700 0.095 0.000 2.058 61 N HA 0.281 5.021 4.740 0.000 0.000 0.221 61 N C -0.069 175.484 175.510 0.072 0.000 1.418 61 N CA 0.883 53.978 53.050 0.074 0.000 0.826 61 N CB 0.590 39.107 38.487 0.050 0.000 1.175 61 N HN 0.572 nan 8.380 nan 0.000 0.563 62 G N 0.237 109.092 108.800 0.092 0.000 2.500 62 G HA2 0.174 4.134 3.960 0.000 0.000 0.209 62 G HA3 0.174 4.134 3.960 0.000 0.000 0.209 62 G C -1.331 173.604 174.900 0.058 0.000 1.283 62 G CA -0.292 44.847 45.100 0.066 0.000 0.960 62 G HN 0.809 nan 8.290 nan 0.000 0.528 63 L N -3.319 117.913 121.223 0.016 0.000 2.502 63 L HA 1.022 5.362 4.340 0.000 0.000 0.253 63 L C 0.284 177.159 176.870 0.008 0.000 1.070 63 L CA -0.098 54.749 54.840 0.012 0.000 0.871 63 L CB 1.411 43.454 42.059 -0.026 0.000 1.487 63 L HN 1.733 nan 8.230 nan 0.000 0.408 64 T N -1.027 113.535 114.554 0.013 0.000 2.908 64 T HA 0.846 5.196 4.350 0.000 0.000 0.290 64 T C -0.727 173.993 174.700 0.032 0.000 1.034 64 T CA -0.599 61.516 62.100 0.026 0.000 1.010 64 T CB 1.422 70.307 68.868 0.029 0.000 1.068 64 T HN 0.700 nan 8.240 nan 0.000 0.481 65 L N 2.091 123.355 121.223 0.068 0.000 2.406 65 L HA 0.610 4.950 4.340 0.000 0.000 0.270 65 L C 1.082 178.034 176.870 0.137 0.000 0.982 65 L CA -0.826 54.084 54.840 0.116 0.000 0.843 65 L CB 1.488 43.676 42.059 0.216 0.000 1.225 65 L HN 1.196 nan 8.230 nan 0.000 0.412 66 G N 1.913 110.776 108.800 0.106 0.000 2.341 66 G HA2 -0.111 3.849 3.960 0.000 0.000 0.292 66 G HA3 -0.111 3.849 3.960 0.000 0.000 0.292 66 G C 0.998 175.927 174.900 0.048 0.000 1.021 66 G CA 0.766 45.914 45.100 0.079 0.000 0.905 66 G HN 1.357 nan 8.290 nan 0.000 0.508 67 G N -1.647 107.178 108.800 0.043 0.000 2.241 67 G HA2 -0.165 3.795 3.960 0.000 0.000 0.244 67 G HA3 -0.165 3.795 3.960 0.000 0.000 0.244 67 G C 0.473 175.392 174.900 0.032 0.000 0.998 67 G CA 1.086 46.205 45.100 0.031 0.000 0.621 67 G HN 1.775 nan 8.290 nan 0.000 0.519 68 Q N 1.899 121.722 119.800 0.039 0.000 2.293 68 Q HA 0.534 4.874 4.340 0.000 0.000 0.263 68 Q C 0.425 176.452 176.000 0.046 0.000 1.002 68 Q CA 0.019 55.847 55.803 0.041 0.000 0.910 68 Q CB 0.302 29.064 28.738 0.040 0.000 1.185 68 Q HN 0.437 nan 8.270 nan 0.000 0.401 69 K N 3.167 123.589 120.400 0.037 0.000 2.412 69 K HA 0.203 4.523 4.320 0.000 0.000 0.281 69 K C -0.835 175.786 176.600 0.035 0.000 1.027 69 K CA -0.086 56.220 56.287 0.032 0.000 0.989 69 K CB 0.313 32.828 32.500 0.026 0.000 0.935 69 K HN 0.650 nan 8.250 nan 0.000 0.475 70 C N 1.478 120.795 119.300 0.027 0.000 2.802 70 C HA 0.451 4.911 4.460 0.000 0.000 0.307 70 C C -0.130 174.865 174.990 0.007 0.000 1.222 70 C CA -0.928 58.103 59.018 0.021 0.000 1.580 70 C CB 2.019 29.771 27.740 0.020 0.000 2.119 70 C HN 0.726 nan 8.230 nan 0.000 0.479 71 S N 0.598 116.303 115.700 0.009 0.000 2.509 71 S HA 0.595 5.065 4.470 0.000 0.000 0.297 71 S C -0.459 174.141 174.600 -0.001 0.000 1.118 71 S CA -0.513 57.700 58.200 0.021 0.000 1.074 71 S CB 1.370 64.594 63.200 0.041 0.000 1.038 71 S HN 0.514 nan 8.310 nan 0.000 0.498 72 V N 4.440 124.355 119.914 0.001 0.000 2.488 72 V HA 0.165 4.285 4.120 0.000 0.000 0.277 72 V C 0.668 176.825 176.094 0.103 0.000 1.046 72 V CA -0.201 62.080 62.300 -0.032 0.000 0.986 72 V CB 0.438 32.139 31.823 -0.203 0.000 0.989 72 V HN 0.797 nan 8.190 nan 0.000 0.475 73 I N 3.651 124.251 120.570 0.050 0.000 2.499 73 I HA 0.224 4.394 4.170 0.000 0.000 0.243 73 I C 1.050 177.214 176.117 0.079 0.000 1.085 73 I CA 1.055 62.390 61.300 0.059 0.000 1.422 73 I CB -0.303 37.706 38.000 0.015 0.000 1.165 73 I HN 0.546 nan 8.210 nan 0.000 0.440 74 R N 1.002 121.534 120.500 0.054 0.000 2.628 74 R HA 0.387 4.728 4.340 0.000 0.000 0.288 74 R C -1.263 175.070 176.300 0.055 0.000 0.980 74 R CA -0.588 55.551 56.100 0.064 0.000 0.891 74 R CB 2.249 32.565 30.300 0.027 0.000 1.188 74 R HN -0.065 nan 8.270 nan 0.000 0.450 75 D N 0.612 121.078 120.400 0.111 0.000 2.454 75 D HA 0.218 4.859 4.640 0.000 0.000 0.247 75 D C -0.615 175.732 176.300 0.078 0.000 1.129 75 D CA -0.289 53.761 54.000 0.083 0.000 0.877 75 D CB 1.290 42.194 40.800 0.174 0.000 1.082 75 D HN 0.338 nan 8.370 nan 0.000 0.537 76 S N 3.007 118.727 115.700 0.035 0.000 2.741 76 S HA 0.073 4.543 4.470 0.000 0.000 0.247 76 S C 1.278 175.886 174.600 0.014 0.000 1.050 76 S CA -0.383 57.827 58.200 0.016 0.000 1.025 76 S CB 0.141 63.336 63.200 -0.009 0.000 0.897 76 S HN 0.478 nan 8.310 nan 0.000 0.508 77 L N 1.348 122.585 121.223 0.024 0.000 2.131 77 L HA 0.141 4.481 4.340 0.000 0.000 0.210 77 L C 1.276 178.179 176.870 0.056 0.000 1.092 77 L CA 1.892 56.748 54.840 0.027 0.000 0.759 77 L CB -0.147 41.895 42.059 -0.027 0.000 0.903 77 L HN 0.401 nan 8.230 nan 0.000 0.435 78 L N -0.605 120.642 121.223 0.039 0.000 2.700 78 L HA 0.180 4.520 4.340 0.000 0.000 0.234 78 L C 0.056 176.941 176.870 0.025 0.000 1.156 78 L CA -0.283 54.587 54.840 0.049 0.000 0.946 78 L CB -0.202 41.880 42.059 0.037 0.000 1.216 78 L HN 0.164 nan 8.230 nan 0.000 0.493 79 Q N 0.857 120.631 119.800 -0.043 0.000 2.271 79 Q HA 0.210 4.550 4.340 0.000 0.000 0.258 79 Q C -0.821 174.957 176.000 -0.370 0.000 0.936 79 Q CA -0.402 55.323 55.803 -0.130 0.000 0.909 79 Q CB 2.345 31.016 28.738 -0.112 0.000 1.253 79 Q HN 0.014 nan 8.270 nan 0.000 0.440 80 D N 0.168 120.393 120.400 -0.292 0.000 2.424 80 D HA 0.286 4.926 4.640 0.000 0.000 0.244 80 D C 1.159 177.076 176.300 -0.638 0.000 1.134 80 D CA 1.724 55.478 54.000 -0.410 0.000 0.881 80 D CB 0.460 41.216 40.800 -0.073 0.000 1.191 80 D HN 0.707 nan 8.370 nan 0.000 0.445 81 G N 3.217 111.389 108.800 -1.047 0.000 2.299 81 G HA2 -0.330 3.630 3.960 0.000 0.000 0.237 81 G HA3 -0.330 3.630 3.960 0.000 0.000 0.237 81 G C 0.920 175.611 174.900 -0.348 0.000 1.027 81 G CA 0.659 45.501 45.100 -0.430 0.000 0.619 81 G HN 0.584 nan 8.290 nan 0.000 0.513 82 E N -1.012 118.808 120.200 -0.633 0.000 2.357 82 E HA 0.393 4.743 4.350 0.000 0.000 0.202 82 E C 0.793 177.451 176.600 0.097 0.000 0.855 82 E CA -0.120 56.225 56.400 -0.092 0.000 1.048 82 E CB 0.148 29.788 29.700 -0.099 0.000 1.037 82 E HN 0.617 nan 8.360 nan 0.000 0.499 83 F N 1.954 121.970 119.950 0.110 0.000 3.019 83 F HA -0.248 4.279 4.527 0.000 0.000 0.259 83 F C -0.082 175.741 175.800 0.039 0.000 0.976 83 F CA 0.641 58.668 58.000 0.046 0.000 0.876 83 F CB -2.391 36.615 39.000 0.010 0.000 0.784 83 F HN -0.049 nan 8.300 nan 0.000 0.786 84 S N -0.230 115.567 115.700 0.161 0.000 2.549 84 S HA 0.841 5.311 4.470 0.000 0.000 0.280 84 S C -0.753 173.865 174.600 0.030 0.000 1.109 84 S CA -0.958 57.307 58.200 0.110 0.000 0.905 84 S CB 2.879 66.174 63.200 0.159 0.000 1.081 84 S HN 0.407 nan 8.310 nan 0.000 0.477 85 M N 2.496 122.088 119.600 -0.014 0.000 2.326 85 M HA 0.484 4.964 4.480 0.000 0.000 0.306 85 M C -2.102 174.168 176.300 -0.051 0.000 1.054 85 M CA -0.332 54.933 55.300 -0.058 0.000 0.922 85 M CB 1.681 34.198 32.600 -0.138 0.000 1.632 85 M HN 0.751 nan 8.290 nan 0.000 0.436 86 D N 5.290 125.667 120.400 -0.039 0.000 2.192 86 D HA 0.667 5.307 4.640 0.000 0.000 0.246 86 D C -1.057 175.219 176.300 -0.041 0.000 1.042 86 D CA -0.129 53.853 54.000 -0.030 0.000 0.847 86 D CB 2.186 42.974 40.800 -0.021 0.000 1.186 86 D HN 0.448 nan 8.370 nan 0.000 0.461 87 L N 0.971 122.177 121.223 -0.028 0.000 2.341 87 L HA 0.584 4.924 4.340 0.000 0.000 0.254 87 L C -0.353 176.521 176.870 0.007 0.000 1.040 87 L CA -0.954 53.873 54.840 -0.022 0.000 0.837 87 L CB 1.782 43.821 42.059 -0.035 0.000 1.425 87 L HN 0.149 nan 8.230 nan 0.000 0.414 88 R N -0.260 120.246 120.500 0.011 0.000 2.575 88 R HA 0.628 4.968 4.340 0.000 0.000 0.293 88 R C -0.709 175.607 176.300 0.026 0.000 0.983 88 R CA -0.316 55.796 56.100 0.019 0.000 0.887 88 R CB 1.643 31.941 30.300 -0.004 0.000 1.184 88 R HN 0.811 nan 8.270 nan 0.000 0.445 89 T N 0.576 115.161 114.554 0.051 0.000 2.855 89 T HA 0.250 4.600 4.350 0.000 0.000 0.314 89 T C -0.124 174.576 174.700 0.001 0.000 1.077 89 T CA -0.298 61.833 62.100 0.052 0.000 1.095 89 T CB 0.573 69.514 68.868 0.121 0.000 0.987 89 T HN 0.484 nan 8.240 nan 0.000 0.546 90 K N 1.055 121.460 120.400 0.007 0.000 2.270 90 K HA 0.560 4.880 4.320 0.000 0.000 0.255 90 K C -0.294 176.300 176.600 -0.011 0.000 0.936 90 K CA -0.781 55.500 56.287 -0.009 0.000 0.809 90 K CB 1.945 34.448 32.500 0.004 0.000 1.131 90 K HN 0.897 nan 8.250 nan 0.000 0.427 91 S N 0.000 115.682 115.700 -0.030 0.000 2.671 91 S HA 0.525 4.995 4.470 0.000 0.000 0.299 91 S C -0.194 174.395 174.600 -0.018 0.000 1.116 91 S CA -0.766 57.419 58.200 -0.025 0.000 0.912 91 S CB 1.531 64.696 63.200 -0.059 0.000 1.130 91 S HN 0.552 nan 8.310 nan 0.000 0.501 92 T N -0.800 113.748 114.554 -0.010 0.000 2.928 92 T HA 0.719 5.069 4.350 0.000 0.000 0.284 92 T C 1.166 175.859 174.700 -0.012 0.000 1.008 92 T CA -0.050 62.045 62.100 -0.008 0.000 1.057 92 T CB 0.429 69.297 68.868 -0.001 0.000 1.018 92 T HN 1.992 nan 8.240 nan 0.000 0.493 93 G N 1.299 110.092 108.800 -0.011 0.000 2.578 93 G HA2 -0.108 3.852 3.960 0.000 0.000 0.313 93 G HA3 -0.108 3.852 3.960 0.000 0.000 0.313 93 G C 0.725 175.611 174.900 -0.024 0.000 1.324 93 G CA -0.015 45.076 45.100 -0.014 0.000 0.955 93 G HN 1.754 nan 8.290 nan 0.000 0.541 94 G N 0.209 108.994 108.800 -0.025 0.000 3.639 94 G HA2 0.657 4.617 3.960 0.000 0.000 0.279 94 G HA3 0.657 4.617 3.960 0.000 0.000 0.279 94 G C 0.563 175.435 174.900 -0.046 0.000 1.312 94 G CA 1.243 46.320 45.100 -0.038 0.000 1.355 94 G HN 1.620 nan 8.290 nan 0.000 0.595 95 A N 1.408 124.202 122.820 -0.044 0.000 2.407 95 A HA 0.605 4.925 4.320 0.000 0.000 0.248 95 A C -1.624 175.888 177.584 -0.119 0.000 1.082 95 A CA -1.044 50.964 52.037 -0.049 0.000 0.785 95 A CB 0.413 19.402 19.000 -0.018 0.000 1.020 95 A HN 0.299 nan 8.150 nan 0.000 0.489 96 P HA 0.172 nan 4.420 nan 0.000 0.268 96 P C -0.019 176.857 177.300 -0.707 0.000 1.208 96 P CA 0.331 63.209 63.100 -0.371 0.000 0.777 96 P CB 0.465 31.969 31.700 -0.327 0.000 0.875 97 T N -1.101 112.978 114.554 -0.793 0.000 2.930 97 T HA 0.786 5.137 4.350 0.000 0.000 0.290 97 T C -0.856 173.291 174.700 -0.921 0.000 1.052 97 T CA -0.595 61.021 62.100 -0.808 0.000 1.017 97 T CB 0.989 69.674 68.868 -0.304 0.000 1.137 97 T HN 0.166 nan 8.240 nan 0.000 0.511 98 F N -0.168 119.775 119.950 -0.012 0.000 2.601 98 F HA 0.537 5.064 4.527 0.000 0.000 0.309 98 F C -0.095 175.700 175.800 -0.009 0.000 1.089 98 F CA -1.216 56.777 58.000 -0.013 0.000 0.940 98 F CB 1.748 40.733 39.000 -0.023 0.000 1.273 98 F HN 0.522 nan 8.300 nan 0.000 0.450 99 N N 0.312 119.117 118.700 0.175 0.000 2.524 99 N HA 0.694 5.434 4.740 0.000 0.000 0.283 99 N C -1.365 174.214 175.510 0.115 0.000 1.142 99 N CA -0.325 52.777 53.050 0.087 0.000 0.984 99 N CB 1.513 40.006 38.487 0.010 0.000 1.155 99 N HN 0.309 nan 8.380 nan 0.000 0.467 100 V N 0.837 120.808 119.914 0.095 0.000 2.709 100 V HA 0.519 4.639 4.120 0.000 0.000 0.308 100 V C -0.381 175.749 176.094 0.059 0.000 1.062 100 V CA -0.635 61.743 62.300 0.129 0.000 0.901 100 V CB 2.152 34.083 31.823 0.181 0.000 1.003 100 V HN 0.670 nan 8.190 nan 0.000 0.425 101 T N 3.287 117.873 114.554 0.053 0.000 2.863 101 T HA 0.691 5.041 4.350 0.000 0.000 0.285 101 T C -0.742 173.934 174.700 -0.040 0.000 1.009 101 T CA -0.470 61.636 62.100 0.010 0.000 0.989 101 T CB 1.922 70.811 68.868 0.034 0.000 1.004 101 T HN 0.365 nan 8.240 nan 0.000 0.455 102 V N 3.381 123.252 119.914 -0.071 0.000 2.495 102 V HA 0.685 4.805 4.120 0.000 0.000 0.298 102 V C 0.291 176.346 176.094 -0.064 0.000 1.031 102 V CA -0.823 61.402 62.300 -0.125 0.000 0.871 102 V CB 1.796 33.514 31.823 -0.173 0.000 0.988 102 V HN 1.132 nan 8.190 nan 0.000 0.432 103 T N 1.418 115.938 114.554 -0.057 0.000 2.924 103 T HA 0.688 5.038 4.350 0.000 0.000 0.291 103 T C -0.762 173.899 174.700 -0.065 0.000 1.045 103 T CA -0.933 61.164 62.100 -0.004 0.000 1.015 103 T CB 2.302 71.197 68.868 0.045 0.000 1.103 103 T HN 0.599 nan 8.240 nan 0.000 0.496 104 K N 1.487 121.863 120.400 -0.039 0.000 2.376 104 K HA 0.554 4.874 4.320 0.000 0.000 0.257 104 K C 0.022 176.555 176.600 -0.112 0.000 0.939 104 K CA -0.545 55.675 56.287 -0.111 0.000 0.809 104 K CB 1.485 33.893 32.500 -0.153 0.000 1.121 104 K HN 0.972 nan 8.250 nan 0.000 0.425 105 T N -0.269 114.255 114.554 -0.049 0.000 2.864 105 T HA 0.233 4.583 4.350 0.000 0.000 0.276 105 T C 0.709 175.430 174.700 0.035 0.000 1.006 105 T CA -0.424 61.627 62.100 -0.081 0.000 0.970 105 T CB 0.626 69.467 68.868 -0.046 0.000 1.420 105 T HN 0.471 nan 8.240 nan 0.000 0.601 106 D N 0.231 120.617 120.400 -0.023 0.000 2.117 106 D HA -0.022 4.618 4.640 0.000 0.000 0.197 106 D C 1.533 177.778 176.300 -0.091 0.000 0.987 106 D CA 1.387 55.372 54.000 -0.025 0.000 0.829 106 D CB 0.024 40.780 40.800 -0.073 0.000 0.961 106 D HN 0.609 nan 8.370 nan 0.000 0.460 107 K N -0.773 119.553 120.400 -0.123 0.000 2.440 107 K HA 0.114 4.435 4.320 0.000 0.000 0.207 107 K C 0.521 176.836 176.600 -0.475 0.000 1.112 107 K CA 0.104 56.181 56.287 -0.351 0.000 1.036 107 K CB 1.587 34.030 32.500 -0.095 0.000 0.935 107 K HN 0.138 nan 8.250 nan 0.000 0.564 108 T N -1.704 112.757 114.554 -0.154 0.000 2.916 108 T HA 0.606 4.956 4.350 0.000 0.000 0.292 108 T C -0.718 173.980 174.700 -0.003 0.000 1.064 108 T CA -0.909 61.028 62.100 -0.272 0.000 1.011 108 T CB 1.447 70.036 68.868 -0.465 0.000 1.152 108 T HN -0.095 nan 8.240 nan 0.000 0.510 109 L N 1.683 122.803 121.223 -0.171 0.000 2.322 109 L HA 0.668 5.008 4.340 0.000 0.000 0.281 109 L C -0.641 176.090 176.870 -0.232 0.000 1.014 109 L CA -1.349 53.367 54.840 -0.206 0.000 0.815 109 L CB 2.111 44.019 42.059 -0.252 0.000 1.247 109 L HN 0.494 nan 8.230 nan 0.000 0.421 110 V N 4.635 124.448 119.914 -0.168 0.000 2.370 110 V HA 0.400 4.521 4.120 0.000 0.000 0.279 110 V C -0.114 175.874 176.094 -0.177 0.000 1.029 110 V CA -0.408 61.814 62.300 -0.131 0.000 0.870 110 V CB 1.540 33.343 31.823 -0.033 0.000 0.984 110 V HN 0.424 nan 8.190 nan 0.000 0.451 111 L N 6.363 127.428 121.223 -0.264 0.000 2.346 111 L HA 0.677 5.017 4.340 0.000 0.000 0.276 111 L C -0.470 176.298 176.870 -0.170 0.000 1.006 111 L CA -0.071 54.504 54.840 -0.441 0.000 0.817 111 L CB 1.757 43.126 42.059 -1.150 0.000 1.272 111 L HN 0.423 nan 8.230 nan 0.000 0.421 112 L N 3.341 124.585 121.223 0.036 0.000 2.431 112 L HA 0.641 4.981 4.340 0.000 0.000 0.266 112 L C -0.877 176.212 176.870 0.365 0.000 0.978 112 L CA -0.442 54.556 54.840 0.263 0.000 0.822 112 L CB 2.340 44.480 42.059 0.135 0.000 1.310 112 L HN 0.641 nan 8.230 nan 0.000 0.409 113 M N 1.776 121.564 119.600 0.314 0.000 2.321 113 M HA 0.573 5.053 4.480 0.000 0.000 0.315 113 M C -0.006 176.307 176.300 0.021 0.000 1.052 113 M CA -0.394 54.979 55.300 0.123 0.000 0.936 113 M CB 1.909 34.431 32.600 -0.131 0.000 1.639 113 M HN 0.653 nan 8.290 nan 0.000 0.433 114 G N 3.763 112.596 108.800 0.055 0.000 2.539 114 G HA2 0.284 4.244 3.960 0.000 0.000 0.258 114 G HA3 0.284 4.244 3.960 0.000 0.000 0.258 114 G C -0.583 174.315 174.900 -0.004 0.000 1.202 114 G CA -0.566 44.563 45.100 0.048 0.000 0.851 114 G HN 0.760 nan 8.290 nan 0.000 0.556 115 K N -0.207 120.195 120.400 0.004 0.000 2.132 115 K HA 0.095 4.415 4.320 0.000 0.000 0.240 115 K C 0.591 177.323 176.600 0.220 0.000 1.036 115 K CA -0.210 56.079 56.287 0.004 0.000 0.888 115 K CB 0.658 33.160 32.500 0.003 0.000 1.071 115 K HN 0.673 nan 8.250 nan 0.000 0.502 116 E N -0.091 120.302 120.200 0.322 0.000 2.465 116 E HA -0.070 4.280 4.350 0.000 0.000 0.260 116 E C 0.577 177.280 176.600 0.171 0.000 0.980 116 E CA 0.945 57.558 56.400 0.354 0.000 0.927 116 E CB 0.027 29.896 29.700 0.283 0.000 0.934 116 E HN 0.703 nan 8.360 nan 0.000 0.459 117 G N 2.760 111.634 108.800 0.123 0.000 2.205 117 G HA2 -0.280 3.681 3.960 0.000 0.000 0.261 117 G HA3 -0.280 3.681 3.960 0.000 0.000 0.261 117 G C 0.179 175.140 174.900 0.102 0.000 0.980 117 G CA 0.158 45.310 45.100 0.086 0.000 0.632 117 G HN 0.537 nan 8.290 nan 0.000 0.533 118 V N 2.704 122.688 119.914 0.118 0.000 2.508 118 V HA 0.297 4.417 4.120 0.000 0.000 0.281 118 V C 1.096 177.264 176.094 0.124 0.000 1.041 118 V CA -0.672 61.697 62.300 0.115 0.000 1.016 118 V CB 1.257 33.138 31.823 0.097 0.000 0.984 118 V HN 0.418 nan 8.190 nan 0.000 0.478 119 H N 3.599 122.696 119.070 0.046 0.000 2.732 119 H HA 0.095 4.652 4.556 0.000 0.000 0.351 119 H C 1.365 176.719 175.328 0.044 0.000 1.090 119 H CA 0.467 56.538 56.048 0.038 0.000 1.431 119 H CB 1.701 31.479 29.762 0.026 0.000 1.447 119 H HN 0.767 nan 8.280 nan 0.000 0.582 120 G N 2.933 111.365 108.800 -0.612 0.000 2.462 120 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 120 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 120 G C 1.606 176.381 174.900 -0.208 0.000 1.121 120 G CA 0.595 45.482 45.100 -0.355 0.000 0.758 120 G HN 0.732 nan 8.290 nan 0.000 0.559 121 G N 0.674 109.366 108.800 -0.181 0.000 2.408 121 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 121 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 121 G C 1.675 176.639 174.900 0.106 0.000 1.150 121 G CA 0.730 45.895 45.100 0.108 0.000 0.776 121 G HN 0.359 nan 8.290 nan 0.000 0.542 122 L N 0.415 121.716 121.223 0.130 0.000 2.093 122 L HA 0.075 4.415 4.340 0.000 0.000 0.208 122 L C 2.742 179.656 176.870 0.074 0.000 1.085 122 L CA 1.066 55.964 54.840 0.096 0.000 0.755 122 L CB -0.360 41.758 42.059 0.098 0.000 0.904 122 L HN 0.215 nan 8.230 nan 0.000 0.435 123 I N -0.991 119.615 120.570 0.059 0.000 2.233 123 I HA -0.251 3.919 4.170 0.000 0.000 0.243 123 I C 2.425 178.583 176.117 0.067 0.000 1.093 123 I CA 1.095 62.432 61.300 0.061 0.000 1.380 123 I CB -0.549 37.483 38.000 0.053 0.000 1.067 123 I HN 0.378 nan 8.210 nan 0.000 0.413 124 N N 1.601 120.331 118.700 0.050 0.000 2.061 124 N HA -0.272 4.468 4.740 0.000 0.000 0.193 124 N C 1.922 177.494 175.510 0.104 0.000 1.030 124 N CA 1.652 54.741 53.050 0.064 0.000 0.856 124 N CB -0.088 38.415 38.487 0.026 0.000 1.023 124 N HN 0.248 nan 8.380 nan 0.000 0.424 125 K N 1.468 121.918 120.400 0.084 0.000 2.057 125 K HA -0.134 4.187 4.320 0.000 0.000 0.207 125 K C 2.039 178.730 176.600 0.150 0.000 1.049 125 K CA 0.997 57.345 56.287 0.101 0.000 0.931 125 K CB -0.216 32.326 32.500 0.069 0.000 0.714 125 K HN 0.203 nan 8.250 nan 0.000 0.440 126 K N 0.199 120.670 120.400 0.117 0.000 2.057 126 K HA -0.151 4.169 4.320 0.000 0.000 0.207 126 K C 2.291 178.970 176.600 0.131 0.000 1.049 126 K CA 1.499 57.853 56.287 0.111 0.000 0.931 126 K CB -0.249 32.302 32.500 0.085 0.000 0.714 126 K HN 0.201 nan 8.250 nan 0.000 0.440 127 C N 0.292 119.673 119.300 0.135 0.000 2.457 127 C HA -0.076 4.384 4.460 0.000 0.000 0.278 127 C C 2.508 177.592 174.990 0.158 0.000 1.309 127 C CA 0.440 59.532 59.018 0.123 0.000 1.735 127 C CB -0.943 26.856 27.740 0.098 0.000 1.992 127 C HN 0.622 nan 8.230 nan 0.000 0.493 128 Y N 1.556 121.901 120.300 0.075 0.000 2.200 128 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 128 Y C 2.354 178.317 175.900 0.105 0.000 1.137 128 Y CA 2.226 60.384 58.100 0.097 0.000 1.163 128 Y CB -0.340 38.178 38.460 0.096 0.000 0.988 128 Y HN 0.420 nan 8.280 nan 0.000 0.518 129 E N -0.490 119.863 120.200 0.256 0.000 2.077 129 E HA -0.265 4.085 4.350 0.000 0.000 0.193 129 E C 2.054 178.716 176.600 0.105 0.000 0.989 129 E CA 1.519 58.019 56.400 0.168 0.000 0.800 129 E CB -0.231 29.567 29.700 0.163 0.000 0.746 129 E HN 0.475 nan 8.360 nan 0.000 0.452 130 M N 0.913 120.582 119.600 0.115 0.000 2.132 130 M HA -0.046 4.435 4.480 0.000 0.000 0.263 130 M C 2.072 178.465 176.300 0.155 0.000 1.065 130 M CA 1.638 57.035 55.300 0.161 0.000 1.122 130 M CB -0.242 32.461 32.600 0.171 0.000 1.365 130 M HN 0.049 nan 8.290 nan 0.000 0.411 131 A N -1.162 121.680 122.820 0.038 0.000 1.908 131 A HA -0.179 4.141 4.320 0.000 0.000 0.218 131 A C 2.358 179.865 177.584 -0.128 0.000 1.181 131 A CA 2.253 54.254 52.037 -0.060 0.000 0.627 131 A CB -1.445 17.477 19.000 -0.130 0.000 0.818 131 A HN 0.583 nan 8.150 nan 0.000 0.445 132 S N -1.374 114.212 115.700 -0.190 0.000 2.359 132 S HA -0.264 4.206 4.470 0.000 0.000 0.224 132 S C 2.001 176.589 174.600 -0.020 0.000 1.035 132 S CA 1.979 60.080 58.200 -0.166 0.000 1.018 132 S CB -0.510 62.599 63.200 -0.150 0.000 0.876 132 S HN 0.861 nan 8.310 nan 0.000 0.448 133 H N 0.824 119.888 119.070 -0.009 0.000 2.319 133 H HA 0.046 4.602 4.556 0.000 0.000 0.299 133 H C 1.922 177.294 175.328 0.073 0.000 1.092 133 H CA 2.078 58.153 56.048 0.045 0.000 1.302 133 H CB -0.492 29.320 29.762 0.083 0.000 1.373 133 H HN 0.361 nan 8.280 nan 0.000 0.497 134 L N -0.335 120.865 121.223 -0.037 0.000 2.141 134 L HA -0.073 4.267 4.340 0.000 0.000 0.209 134 L C 2.784 179.642 176.870 -0.019 0.000 1.094 134 L CA 1.042 55.862 54.840 -0.032 0.000 0.763 134 L CB -0.264 41.872 42.059 0.129 0.000 0.908 134 L HN 0.280 nan 8.230 nan 0.000 0.437 135 R N -0.310 120.145 120.500 -0.074 0.000 2.090 135 R HA -0.061 4.279 4.340 0.000 0.000 0.228 135 R C 2.326 178.583 176.300 -0.071 0.000 1.110 135 R CA 0.820 56.862 56.100 -0.097 0.000 0.973 135 R CB -0.091 30.083 30.300 -0.209 0.000 0.869 135 R HN 0.306 nan 8.270 nan 0.000 0.440 136 R N -0.048 120.403 120.500 -0.082 0.000 2.193 136 R HA -0.031 4.309 4.340 0.000 0.000 0.229 136 R C 1.162 177.432 176.300 -0.050 0.000 1.110 136 R CA 1.166 57.231 56.100 -0.057 0.000 0.988 136 R CB 0.060 30.333 30.300 -0.045 0.000 0.871 136 R HN 0.070 nan 8.270 nan 0.000 0.458 137 S N 0.569 116.231 115.700 -0.063 0.000 2.582 137 S HA 0.072 4.542 4.470 0.000 0.000 0.234 137 S C -0.133 174.564 174.600 0.162 0.000 0.961 137 S CA -0.281 57.933 58.200 0.023 0.000 0.953 137 S CB 0.677 63.846 63.200 -0.052 0.000 0.800 137 S HN 0.188 nan 8.310 nan 0.000 0.471 138 Q N -0.398 119.438 119.800 0.061 0.000 2.481 138 Q HA -0.195 4.145 4.340 0.000 0.000 0.272 138 Q C -0.780 175.172 176.000 -0.082 0.000 1.157 138 Q CA 1.010 56.806 55.803 -0.011 0.000 0.935 138 Q CB -2.100 26.605 28.738 -0.054 0.000 1.338 138 Q HN 0.689 nan 8.270 nan 0.000 0.494 139 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 139 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 139 Y CA 0.000 58.129 58.100 0.048 0.000 1.940 139 Y CB 0.000 38.557 38.460 0.161 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758