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 1lt3_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 P HA 0.281 nan 4.420 nan 0.000 0.269 2 P C 0.054 177.361 177.300 0.012 0.000 1.211 2 P CA 0.069 63.180 63.100 0.018 0.000 0.781 2 P CB 0.387 32.105 31.700 0.031 0.000 0.877 3 Q N -0.642 119.162 119.800 0.007 0.000 2.280 3 Q HA 0.127 4.467 4.340 0.000 0.000 0.228 3 Q C 0.197 176.197 176.000 -0.000 0.000 0.857 3 Q CA 0.410 56.215 55.803 0.003 0.000 0.939 3 Q CB 0.654 29.393 28.738 0.001 0.000 1.114 3 Q HN 0.685 nan 8.270 nan 0.000 0.514 4 T N -3.556 110.997 114.554 -0.001 0.000 2.864 4 T HA 0.388 4.738 4.350 0.000 0.000 0.299 4 T C 0.625 175.319 174.700 -0.009 0.000 1.166 4 T CA -0.787 61.309 62.100 -0.007 0.000 1.007 4 T CB 1.141 70.003 68.868 -0.011 0.000 1.219 4 T HN 0.034 nan 8.240 nan 0.000 0.506 5 I N 0.637 121.195 120.570 -0.020 0.000 2.286 5 I HA -0.162 4.008 4.170 0.000 0.000 0.248 5 I C 2.238 178.337 176.117 -0.030 0.000 1.115 5 I CA 1.686 62.967 61.300 -0.031 0.000 1.392 5 I CB -0.242 37.730 38.000 -0.047 0.000 1.065 5 I HN 0.868 nan 8.210 nan 0.000 0.418 6 T N 0.238 114.775 114.554 -0.027 0.000 2.708 6 T HA -0.273 4.077 4.350 0.000 0.000 0.266 6 T C 1.718 176.412 174.700 -0.011 0.000 1.037 6 T CA 1.893 63.978 62.100 -0.025 0.000 1.146 6 T CB -0.279 68.573 68.868 -0.026 0.000 0.865 6 T HN 0.502 nan 8.240 nan 0.000 0.435 7 E N 0.601 120.798 120.200 -0.005 0.000 2.051 7 E HA -0.124 4.226 4.350 0.000 0.000 0.192 7 E C 2.258 178.871 176.600 0.022 0.000 0.991 7 E CA 0.904 57.307 56.400 0.004 0.000 0.799 7 E CB -0.256 29.445 29.700 0.002 0.000 0.748 7 E HN 0.433 nan 8.360 nan 0.000 0.449 8 L N 0.396 121.637 121.223 0.032 0.000 2.046 8 L HA -0.198 4.142 4.340 0.000 0.000 0.208 8 L C 2.643 179.592 176.870 0.132 0.000 1.077 8 L CA 1.552 56.440 54.840 0.080 0.000 0.747 8 L CB -0.383 41.709 42.059 0.056 0.000 0.896 8 L HN 0.393 nan 8.230 nan 0.000 0.432 9 c N -0.628 118.001 118.600 0.048 0.000 2.413 9 c HA -0.164 4.407 4.570 0.000 0.000 0.276 9 c C 3.026 177.174 174.090 0.096 0.000 1.248 9 c CA 1.484 57.829 56.329 0.026 0.000 1.742 9 c CB -0.826 41.652 42.510 -0.052 0.000 2.017 9 c HN 0.660 nan 8.230 nan 0.000 0.481 10 S N 0.203 115.935 115.700 0.053 0.000 2.465 10 S HA -0.152 4.319 4.470 0.000 0.000 0.241 10 S C 1.399 176.014 174.600 0.026 0.000 1.000 10 S CA 1.136 59.356 58.200 0.034 0.000 0.964 10 S CB -0.460 62.745 63.200 0.008 0.000 0.763 10 S HN 0.732 nan 8.310 nan 0.000 0.512 11 E N -0.597 119.618 120.200 0.025 0.000 2.481 11 E HA 0.043 4.393 4.350 0.000 0.000 0.195 11 E C -0.574 175.806 176.600 -0.367 0.000 1.047 11 E CA 0.372 56.669 56.400 -0.171 0.000 0.867 11 E CB 0.197 29.737 29.700 -0.266 0.000 0.858 11 E HN 0.525 nan 8.360 nan 0.000 0.513 12 Y N -0.059 120.262 120.300 0.036 0.000 2.587 12 Y HA 0.407 4.957 4.550 0.000 0.000 0.337 12 Y C 0.502 176.461 175.900 0.098 0.000 1.065 12 Y CA -1.134 57.023 58.100 0.096 0.000 1.126 12 Y CB 1.030 39.579 38.460 0.147 0.000 1.279 12 Y HN -0.305 nan 8.280 nan 0.000 0.489 13 R N 0.392 121.078 120.500 0.310 0.000 2.500 13 R HA 0.288 4.629 4.340 0.000 0.000 0.277 13 R C -0.420 176.058 176.300 0.297 0.000 1.026 13 R CA -0.663 55.569 56.100 0.220 0.000 1.058 13 R CB 0.394 30.789 30.300 0.159 0.000 1.078 13 R HN 0.859 nan 8.270 nan 0.000 0.509 14 N N -0.914 117.913 118.700 0.213 0.000 2.747 14 N HA -0.191 4.549 4.740 0.000 0.000 0.249 14 N C -0.821 174.839 175.510 0.249 0.000 1.107 14 N CA 1.299 54.489 53.050 0.233 0.000 0.707 14 N CB -0.957 37.689 38.487 0.265 0.000 1.054 14 N HN 0.788 nan 8.380 nan 0.000 0.555 15 T N -2.801 111.834 114.554 0.134 0.000 2.948 15 T HA 0.662 5.012 4.350 0.000 0.000 0.285 15 T C -0.357 174.350 174.700 0.011 0.000 1.019 15 T CA -0.749 61.345 62.100 -0.010 0.000 1.013 15 T CB 2.910 71.707 68.868 -0.119 0.000 1.117 15 T HN 0.235 nan 8.240 nan 0.000 0.533 16 Q N 0.345 120.134 119.800 -0.018 0.000 2.438 16 Q HA 0.411 4.751 4.340 0.000 0.000 0.272 16 Q C -1.940 174.041 176.000 -0.032 0.000 0.994 16 Q CA -0.862 54.930 55.803 -0.019 0.000 0.887 16 Q CB 1.853 30.603 28.738 0.019 0.000 1.432 16 Q HN 0.673 nan 8.270 nan 0.000 0.392 17 I N 3.348 123.864 120.570 -0.092 0.000 2.396 17 I HA 0.305 4.475 4.170 0.000 0.000 0.292 17 I C -0.815 175.208 176.117 -0.157 0.000 0.999 17 I CA -0.168 61.081 61.300 -0.084 0.000 1.310 17 I CB 0.632 38.582 38.000 -0.084 0.000 1.404 17 I HN 0.662 nan 8.210 nan 0.000 0.496 18 Y N 3.171 123.413 120.300 -0.097 0.000 2.350 18 Y HA 0.280 4.830 4.550 0.000 0.000 0.338 18 Y C 0.382 176.209 175.900 -0.122 0.000 0.961 18 Y CA -0.497 57.555 58.100 -0.080 0.000 1.100 18 Y CB 2.066 40.477 38.460 -0.082 0.000 1.179 18 Y HN 0.391 nan 8.280 nan 0.000 0.454 19 T N 5.618 120.187 114.554 0.024 0.000 2.753 19 T HA 0.306 4.656 4.350 0.000 0.000 0.297 19 T C 0.984 175.656 174.700 -0.048 0.000 0.981 19 T CA -0.296 61.786 62.100 -0.030 0.000 0.956 19 T CB 0.420 69.266 68.868 -0.038 0.000 0.936 19 T HN 0.473 nan 8.240 nan 0.000 0.463 20 I N 2.318 122.805 120.570 -0.137 0.000 2.499 20 I HA 0.098 4.268 4.170 0.000 0.000 0.243 20 I C 1.423 177.443 176.117 -0.163 0.000 1.085 20 I CA 0.482 61.623 61.300 -0.264 0.000 1.422 20 I CB -0.974 36.674 38.000 -0.587 0.000 1.165 20 I HN 0.632 nan 8.210 nan 0.000 0.440 21 N N 2.472 121.105 118.700 -0.112 0.000 2.725 21 N HA -0.216 4.524 4.740 0.000 0.000 0.251 21 N C -0.697 174.799 175.510 -0.024 0.000 1.031 21 N CA 0.870 53.890 53.050 -0.050 0.000 0.720 21 N CB -0.868 37.599 38.487 -0.033 0.000 0.930 21 N HN 0.557 nan 8.380 nan 0.000 0.543 22 D N -1.040 119.352 120.400 -0.013 0.000 2.622 22 D HA 0.332 4.972 4.640 0.000 0.000 0.255 22 D C -0.765 175.650 176.300 0.193 0.000 1.246 22 D CA -0.556 53.491 54.000 0.079 0.000 0.795 22 D CB 0.861 41.722 40.800 0.101 0.000 1.369 22 D HN 0.340 nan 8.370 nan 0.000 0.425 23 K N 0.828 121.355 120.400 0.212 0.000 2.102 23 K HA 0.525 4.845 4.320 0.000 0.000 0.244 23 K C -0.004 176.799 176.600 0.340 0.000 1.021 23 K CA -0.648 55.773 56.287 0.224 0.000 0.913 23 K CB 0.864 33.425 32.500 0.102 0.000 1.062 23 K HN 0.379 nan 8.250 nan 0.000 0.485 24 I N 2.433 123.138 120.570 0.225 0.000 2.496 24 I HA -0.069 4.102 4.170 0.000 0.000 0.285 24 I C 1.127 177.310 176.117 0.110 0.000 1.080 24 I CA -0.373 60.932 61.300 0.009 0.000 1.404 24 I CB 0.936 38.988 38.000 0.086 0.000 1.403 24 I HN 0.661 nan 8.210 nan 0.000 0.539 25 L N 5.933 127.154 121.223 -0.004 0.000 2.102 25 L HA 0.095 4.435 4.340 0.000 0.000 0.202 25 L C 0.944 177.894 176.870 0.133 0.000 1.076 25 L CA 1.279 56.172 54.840 0.088 0.000 0.761 25 L CB 0.009 42.097 42.059 0.049 0.000 0.921 25 L HN 0.748 nan 8.230 nan 0.000 0.444 26 S N -2.111 113.581 115.700 -0.013 0.000 2.569 26 S HA 0.500 4.970 4.470 0.000 0.000 0.280 26 S C -1.224 173.246 174.600 -0.217 0.000 1.111 26 S CA -0.590 57.554 58.200 -0.093 0.000 0.887 26 S CB 1.554 64.704 63.200 -0.083 0.000 1.095 26 S HN 0.178 nan 8.310 nan 0.000 0.476 27 Y N 0.833 120.816 120.300 -0.529 0.000 2.406 27 Y HA 0.645 5.195 4.550 0.000 0.000 0.340 27 Y C -1.093 174.616 175.900 -0.318 0.000 0.975 27 Y CA -0.207 57.595 58.100 -0.497 0.000 1.056 27 Y CB 2.237 40.175 38.460 -0.870 0.000 1.210 27 Y HN 0.854 nan 8.280 nan 0.000 0.448 28 T N 6.337 120.463 114.554 -0.713 0.000 2.879 28 T HA 0.278 4.629 4.350 0.000 0.000 0.290 28 T C -1.462 172.843 174.700 -0.657 0.000 0.993 28 T CA -0.745 61.048 62.100 -0.511 0.000 0.975 28 T CB 1.262 69.959 68.868 -0.286 0.000 0.981 28 T HN 0.687 nan 8.240 nan 0.000 0.439 29 E N 1.937 121.857 120.200 -0.466 0.000 2.222 29 E HA 0.598 4.948 4.350 0.000 0.000 0.267 29 E C -1.205 175.306 176.600 -0.149 0.000 0.884 29 E CA -0.577 55.633 56.400 -0.316 0.000 0.764 29 E CB 1.425 31.032 29.700 -0.154 0.000 1.169 29 E HN 0.523 nan 8.360 nan 0.000 0.413 30 S N 3.931 119.563 115.700 -0.113 0.000 2.521 30 S HA 0.361 4.831 4.470 0.000 0.000 0.295 30 S C 0.138 174.711 174.600 -0.045 0.000 1.098 30 S CA -0.661 57.496 58.200 -0.071 0.000 0.999 30 S CB 0.985 64.142 63.200 -0.073 0.000 1.034 30 S HN 0.682 nan 8.310 nan 0.000 0.483 31 M N 3.564 123.146 119.600 -0.030 0.000 2.313 31 M HA 0.596 5.076 4.480 0.000 0.000 0.273 31 M C 0.468 176.757 176.300 -0.019 0.000 1.049 31 M CA -0.496 54.792 55.300 -0.020 0.000 1.004 31 M CB 0.252 32.845 32.600 -0.011 0.000 1.461 31 M HN 0.495 nan 8.290 nan 0.000 0.514 32 A N 1.935 124.742 122.820 -0.023 0.000 2.511 32 A HA 0.538 4.858 4.320 0.000 0.000 0.242 32 A C 0.886 178.460 177.584 -0.017 0.000 1.069 32 A CA 0.177 52.202 52.037 -0.019 0.000 0.763 32 A CB -0.384 18.603 19.000 -0.023 0.000 1.001 32 A HN 0.621 nan 8.150 nan 0.000 0.498 33 G N 1.303 110.095 108.800 -0.014 0.000 2.265 33 G HA2 0.327 4.287 3.960 0.000 0.000 0.240 33 G HA3 0.327 4.287 3.960 0.000 0.000 0.240 33 G C 0.633 175.525 174.900 -0.012 0.000 1.270 33 G CA 0.430 45.523 45.100 -0.011 0.000 0.901 33 G HN 1.016 nan 8.290 nan 0.000 0.507 34 K N 0.514 120.908 120.400 -0.011 0.000 3.547 34 K HA -0.157 4.163 4.320 0.000 0.000 0.309 34 K C 0.679 177.272 176.600 -0.012 0.000 1.324 34 K CA 1.203 57.485 56.287 -0.009 0.000 0.988 34 K CB -0.689 31.806 32.500 -0.008 0.000 1.261 34 K HN 0.522 nan 8.250 nan 0.000 0.444 35 R N 1.091 121.581 120.500 -0.016 0.000 2.698 35 R HA 0.118 4.458 4.340 0.000 0.000 0.422 35 R C -0.862 175.421 176.300 -0.028 0.000 1.073 35 R CA -0.163 55.924 56.100 -0.022 0.000 1.054 35 R CB 0.504 30.788 30.300 -0.027 0.000 1.373 35 R HN 0.169 nan 8.270 nan 0.000 0.593 36 E N 2.469 122.655 120.200 -0.024 0.000 1.858 36 E HA 0.166 4.517 4.350 0.000 0.000 0.267 36 E C 0.604 177.185 176.600 -0.032 0.000 1.215 36 E CA 0.232 56.616 56.400 -0.027 0.000 0.952 36 E CB 0.259 29.947 29.700 -0.021 0.000 1.058 36 E HN 0.270 nan 8.360 nan 0.000 0.407 37 M N -1.127 118.445 119.600 -0.046 0.000 2.813 37 M HA 0.647 5.127 4.480 0.000 0.000 0.270 37 M C -1.442 174.799 176.300 -0.098 0.000 1.267 37 M CA -1.207 54.061 55.300 -0.053 0.000 0.822 37 M CB 1.538 34.114 32.600 -0.040 0.000 1.671 37 M HN -0.034 nan 8.290 nan 0.000 0.468 38 V N 1.722 121.573 119.914 -0.105 0.000 2.604 38 V HA 0.673 4.793 4.120 0.000 0.000 0.305 38 V C -0.854 175.141 176.094 -0.164 0.000 1.043 38 V CA -0.508 61.670 62.300 -0.205 0.000 0.888 38 V CB 2.170 33.896 31.823 -0.163 0.000 0.995 38 V HN 0.735 nan 8.190 nan 0.000 0.429 39 I N 5.557 125.981 120.570 -0.243 0.000 2.498 39 I HA 0.618 4.788 4.170 0.000 0.000 0.290 39 I C -0.675 175.320 176.117 -0.204 0.000 1.032 39 I CA -0.578 60.626 61.300 -0.160 0.000 1.073 39 I CB 1.997 39.907 38.000 -0.149 0.000 1.251 39 I HN 0.601 nan 8.210 nan 0.000 0.426 40 I N 2.194 122.692 120.570 -0.119 0.000 2.785 40 I HA 0.860 5.030 4.170 0.000 0.000 0.302 40 I C -0.396 175.597 176.117 -0.206 0.000 1.069 40 I CA -0.398 60.802 61.300 -0.167 0.000 1.045 40 I CB 2.432 40.356 38.000 -0.127 0.000 1.236 40 I HN 0.580 nan 8.210 nan 0.000 0.429 41 T N 0.484 114.849 114.554 -0.315 0.000 2.896 41 T HA 0.727 5.077 4.350 0.000 0.000 0.297 41 T C -0.958 173.475 174.700 -0.446 0.000 1.108 41 T CA -0.543 61.390 62.100 -0.279 0.000 1.004 41 T CB 1.645 70.428 68.868 -0.142 0.000 1.159 41 T HN 0.452 nan 8.240 nan 0.000 0.499 42 F N 0.393 120.378 119.950 0.057 0.000 2.575 42 F HA 0.622 5.149 4.527 0.000 0.000 0.330 42 F C 1.772 177.602 175.800 0.050 0.000 1.056 42 F CA -1.412 56.635 58.000 0.078 0.000 0.964 42 F CB 1.922 40.987 39.000 0.108 0.000 1.258 42 F HN 0.650 nan 8.300 nan 0.000 0.484 43 K N 0.244 120.800 120.400 0.260 0.000 2.103 43 K HA -0.161 4.159 4.320 0.000 0.000 0.207 43 K C 1.895 178.574 176.600 0.132 0.000 1.048 43 K CA 1.817 58.194 56.287 0.151 0.000 0.930 43 K CB -0.139 32.440 32.500 0.132 0.000 0.716 43 K HN 0.723 nan 8.250 nan 0.000 0.444 44 S N -1.285 114.514 115.700 0.164 0.000 2.469 44 S HA -0.039 4.431 4.470 0.000 0.000 0.238 44 S C 1.475 176.132 174.600 0.096 0.000 0.998 44 S CA 0.973 59.244 58.200 0.118 0.000 0.957 44 S CB -0.029 63.240 63.200 0.115 0.000 0.764 44 S HN 0.548 nan 8.310 nan 0.000 0.514 45 G N 0.042 108.904 108.800 0.102 0.000 2.231 45 G HA2 -0.180 3.780 3.960 0.000 0.000 0.206 45 G HA3 -0.180 3.780 3.960 0.000 0.000 0.206 45 G C -0.306 174.590 174.900 -0.008 0.000 0.996 45 G CA -0.197 44.928 45.100 0.042 0.000 0.645 45 G HN 0.531 nan 8.290 nan 0.000 0.498 46 E N 1.119 121.333 120.200 0.024 0.000 2.373 46 E HA 0.587 4.937 4.350 0.000 0.000 0.267 46 E C 0.029 176.454 176.600 -0.292 0.000 1.032 46 E CA 0.624 56.896 56.400 -0.213 0.000 0.889 46 E CB 1.031 30.625 29.700 -0.177 0.000 0.984 46 E HN 0.118 nan 8.360 nan 0.000 0.425 47 T N 2.747 116.914 114.554 -0.645 0.000 2.881 47 T HA 0.591 4.941 4.350 0.000 0.000 0.290 47 T C -1.150 173.130 174.700 -0.700 0.000 1.000 47 T CA -0.582 61.246 62.100 -0.453 0.000 0.978 47 T CB 0.270 68.981 68.868 -0.262 0.000 0.997 47 T HN 0.215 nan 8.240 nan 0.000 0.443 48 F N 1.725 121.654 119.950 -0.035 0.000 2.603 48 F HA 0.620 5.147 4.527 0.000 0.000 0.317 48 F C 0.101 175.885 175.800 -0.025 0.000 1.066 48 F CA -1.108 56.881 58.000 -0.019 0.000 0.941 48 F CB 2.044 41.054 39.000 0.016 0.000 1.291 48 F HN 0.465 nan 8.300 nan 0.000 0.472 49 Q N 0.064 119.983 119.800 0.198 0.000 2.413 49 Q HA 0.820 5.160 4.340 0.000 0.000 0.276 49 Q C -2.041 174.033 176.000 0.123 0.000 1.099 49 Q CA -1.125 54.739 55.803 0.100 0.000 0.814 49 Q CB 2.492 31.265 28.738 0.059 0.000 1.379 49 Q HN 0.427 nan 8.270 nan 0.000 0.436 50 V N 2.606 122.565 119.914 0.075 0.000 2.370 50 V HA 0.195 4.315 4.120 0.000 0.000 0.279 50 V C 0.019 176.154 176.094 0.068 0.000 1.029 50 V CA -0.487 61.864 62.300 0.085 0.000 0.870 50 V CB 0.930 32.782 31.823 0.049 0.000 0.984 50 V HN 0.894 nan 8.190 nan 0.000 0.451 51 E N 4.522 124.786 120.200 0.106 0.000 2.349 51 E HA 0.451 4.801 4.350 0.000 0.000 0.262 51 E C -0.672 175.960 176.600 0.053 0.000 1.088 51 E CA -0.796 55.657 56.400 0.089 0.000 0.899 51 E CB 1.375 31.147 29.700 0.121 0.000 1.044 51 E HN 0.321 nan 8.360 nan 0.000 0.420 52 V N 2.917 122.858 119.914 0.046 0.000 2.599 52 V HA 0.044 4.164 4.120 0.000 0.000 0.300 52 V C -1.935 174.186 176.094 0.045 0.000 1.034 52 V CA -1.025 61.286 62.300 0.018 0.000 1.115 52 V CB -0.094 31.739 31.823 0.017 0.000 0.934 52 V HN 0.723 nan 8.190 nan 0.000 0.485 53 P HA 0.289 nan 4.420 nan 0.000 0.264 53 P C 0.368 177.751 177.300 0.139 0.000 1.183 53 P CA 0.753 63.792 63.100 -0.102 0.000 0.763 53 P CB 0.574 32.204 31.700 -0.117 0.000 0.807 54 G N 0.342 109.384 108.800 0.403 0.000 2.753 54 G HA2 0.325 4.285 3.960 0.000 0.000 0.303 54 G HA3 0.325 4.285 3.960 0.000 0.000 0.303 54 G C 0.710 175.673 174.900 0.105 0.000 1.242 54 G CA -0.058 45.146 45.100 0.173 0.000 0.810 54 G HN 0.313 nan 8.290 nan 0.000 0.515 55 S N -0.179 115.525 115.700 0.006 0.000 2.428 55 S HA -0.126 4.344 4.470 0.000 0.000 0.230 55 S C 1.806 176.356 174.600 -0.084 0.000 1.014 55 S CA 1.679 59.864 58.200 -0.026 0.000 0.957 55 S CB -0.118 63.062 63.200 -0.033 0.000 0.784 55 S HN 0.709 nan 8.310 nan 0.000 0.499 56 Q N 1.306 120.986 119.800 -0.199 0.000 2.415 56 Q HA 0.070 4.410 4.340 0.000 0.000 0.206 56 Q C -0.717 175.021 176.000 -0.436 0.000 0.946 56 Q CA 0.515 56.119 55.803 -0.332 0.000 0.951 56 Q CB -0.640 27.829 28.738 -0.448 0.000 1.026 56 Q HN 0.731 nan 8.270 nan 0.000 0.510 57 H N 1.019 120.041 119.070 -0.080 0.000 2.505 57 H HA 0.456 5.012 4.556 0.000 0.000 0.338 57 H C 0.087 175.401 175.328 -0.022 0.000 1.057 57 H CA -0.905 55.109 56.048 -0.057 0.000 1.202 57 H CB 1.513 31.246 29.762 -0.048 0.000 1.466 57 H HN 0.232 nan 8.280 nan 0.000 0.499 58 I N -0.644 119.999 120.570 0.120 0.000 2.886 58 I HA 0.148 4.319 4.170 0.000 0.000 0.299 58 I C 0.601 176.764 176.117 0.076 0.000 1.044 58 I CA -0.535 60.813 61.300 0.080 0.000 1.310 58 I CB 1.037 39.081 38.000 0.072 0.000 1.441 58 I HN 0.558 nan 8.210 nan 0.000 0.578 59 D N 2.090 122.521 120.400 0.052 0.000 2.133 59 D HA -0.190 4.450 4.640 0.000 0.000 0.195 59 D C 2.276 178.597 176.300 0.035 0.000 0.997 59 D CA 2.156 56.178 54.000 0.037 0.000 0.840 59 D CB -0.011 40.806 40.800 0.028 0.000 0.947 59 D HN 0.826 nan 8.370 nan 0.000 0.452 60 S N 0.353 116.080 115.700 0.044 0.000 2.442 60 S HA -0.180 4.290 4.470 0.000 0.000 0.236 60 S C 1.798 176.425 174.600 0.045 0.000 1.007 60 S CA 0.777 59.003 58.200 0.044 0.000 0.965 60 S CB -0.282 62.950 63.200 0.053 0.000 0.773 60 S HN 0.301 nan 8.310 nan 0.000 0.504 61 Q N 0.230 120.063 119.800 0.055 0.000 2.389 61 Q HA 0.137 4.477 4.340 0.000 0.000 0.204 61 Q C 1.715 177.704 176.000 -0.019 0.000 0.944 61 Q CA 0.448 56.279 55.803 0.046 0.000 0.908 61 Q CB 0.007 28.809 28.738 0.106 0.000 1.002 61 Q HN 0.362 nan 8.270 nan 0.000 0.493 62 K N 0.926 121.313 120.400 -0.022 0.000 2.032 62 K HA -0.120 4.201 4.320 0.000 0.000 0.209 62 K C 1.765 178.344 176.600 -0.036 0.000 1.048 62 K CA 1.289 57.546 56.287 -0.049 0.000 0.927 62 K CB 0.093 32.578 32.500 -0.025 0.000 0.712 62 K HN 0.021 nan 8.250 nan 0.000 0.441 63 K N -0.357 120.036 120.400 -0.011 0.000 2.103 63 K HA 0.045 4.365 4.320 0.000 0.000 0.204 63 K C 2.137 178.736 176.600 -0.001 0.000 1.052 63 K CA 1.037 57.322 56.287 -0.004 0.000 0.945 63 K CB -0.131 32.373 32.500 0.005 0.000 0.722 63 K HN 0.135 nan 8.250 nan 0.000 0.443 64 A N 1.840 124.663 122.820 0.005 0.000 1.940 64 A HA -0.157 4.163 4.320 0.000 0.000 0.219 64 A C 2.143 179.731 177.584 0.006 0.000 1.176 64 A CA 1.294 53.340 52.037 0.014 0.000 0.631 64 A CB -0.631 18.389 19.000 0.033 0.000 0.814 64 A HN 0.181 nan 8.150 nan 0.000 0.446 65 I N -0.386 120.170 120.570 -0.022 0.000 2.226 65 I HA -0.211 3.959 4.170 0.000 0.000 0.245 65 I C 2.357 178.465 176.117 -0.016 0.000 1.100 65 I CA 1.209 62.486 61.300 -0.038 0.000 1.374 65 I CB -0.349 37.577 38.000 -0.124 0.000 1.057 65 I HN 0.274 nan 8.210 nan 0.000 0.413 66 E N 0.613 120.804 120.200 -0.015 0.000 2.106 66 E HA -0.220 4.130 4.350 0.000 0.000 0.192 66 E C 2.138 178.746 176.600 0.013 0.000 0.984 66 E CA 0.919 57.318 56.400 -0.001 0.000 0.806 66 E CB -0.377 29.321 29.700 -0.004 0.000 0.750 66 E HN 0.457 nan 8.360 nan 0.000 0.458 67 R N 0.238 120.746 120.500 0.012 0.000 2.073 67 R HA -0.121 4.219 4.340 0.000 0.000 0.234 67 R C 2.315 178.630 176.300 0.026 0.000 1.134 67 R CA 1.564 57.675 56.100 0.018 0.000 0.952 67 R CB -0.198 30.111 30.300 0.016 0.000 0.850 67 R HN 0.049 nan 8.270 nan 0.000 0.433 68 M N 1.364 120.981 119.600 0.027 0.000 2.108 68 M HA -0.149 4.331 4.480 0.000 0.000 0.261 68 M C 1.626 177.959 176.300 0.055 0.000 1.066 68 M CA 1.837 57.160 55.300 0.037 0.000 1.107 68 M CB -0.075 32.548 32.600 0.038 0.000 1.356 68 M HN 0.041 nan 8.290 nan 0.000 0.406 69 K N -0.318 120.115 120.400 0.055 0.000 2.097 69 K HA -0.151 4.169 4.320 0.000 0.000 0.206 69 K C 1.603 178.260 176.600 0.095 0.000 1.049 69 K CA 1.457 57.796 56.287 0.085 0.000 0.933 69 K CB -0.345 32.194 32.500 0.065 0.000 0.717 69 K HN 0.388 nan 8.250 nan 0.000 0.442 70 D N 0.189 120.624 120.400 0.058 0.000 2.117 70 D HA -0.112 4.528 4.640 0.000 0.000 0.197 70 D C 1.878 178.201 176.300 0.038 0.000 0.987 70 D CA 1.299 55.324 54.000 0.042 0.000 0.829 70 D CB -0.430 40.385 40.800 0.026 0.000 0.961 70 D HN 0.096 nan 8.370 nan 0.000 0.460 71 T N 1.282 115.861 114.554 0.042 0.000 2.708 71 T HA -0.076 4.274 4.350 0.000 0.000 0.266 71 T C 2.196 176.932 174.700 0.060 0.000 1.037 71 T CA 0.617 62.741 62.100 0.041 0.000 1.146 71 T CB -0.307 68.583 68.868 0.037 0.000 0.865 71 T HN 0.120 nan 8.240 nan 0.000 0.435 72 L N 0.469 121.748 121.223 0.093 0.000 2.083 72 L HA -0.085 4.255 4.340 0.000 0.000 0.209 72 L C 2.842 179.781 176.870 0.115 0.000 1.083 72 L CA 1.346 56.270 54.840 0.140 0.000 0.752 72 L CB -0.533 41.640 42.059 0.191 0.000 0.899 72 L HN 0.192 nan 8.230 nan 0.000 0.433 73 R N 0.477 120.999 120.500 0.036 0.000 2.066 73 R HA -0.193 4.147 4.340 0.000 0.000 0.232 73 R C 2.322 178.554 176.300 -0.113 0.000 1.131 73 R CA 1.602 57.557 56.100 -0.242 0.000 0.955 73 R CB -0.234 29.939 30.300 -0.213 0.000 0.851 73 R HN 0.178 nan 8.270 nan 0.000 0.432 74 I N 1.160 121.705 120.570 -0.041 0.000 2.315 74 I HA -0.216 3.954 4.170 0.000 0.000 0.248 74 I C 2.216 178.322 176.117 -0.019 0.000 1.117 74 I CA 2.011 63.292 61.300 -0.031 0.000 1.404 74 I CB -0.277 37.712 38.000 -0.018 0.000 1.071 74 I HN 0.420 nan 8.210 nan 0.000 0.419 75 T N -2.117 112.447 114.554 0.017 0.000 2.904 75 T HA -0.247 4.103 4.350 0.000 0.000 0.267 75 T C 2.017 176.734 174.700 0.029 0.000 1.059 75 T CA 1.451 63.568 62.100 0.029 0.000 1.137 75 T CB -0.972 67.933 68.868 0.061 0.000 0.879 75 T HN 0.474 nan 8.240 nan 0.000 0.467 76 Y N 2.032 122.295 120.300 -0.061 0.000 2.133 76 Y HA 0.132 4.682 4.550 0.000 0.000 0.287 76 Y C 2.063 177.912 175.900 -0.086 0.000 1.134 76 Y CA 0.987 59.042 58.100 -0.074 0.000 1.133 76 Y CB -0.553 37.821 38.460 -0.144 0.000 0.987 76 Y HN 0.160 nan 8.280 nan 0.000 0.502 77 L N -0.115 120.960 121.223 -0.246 0.000 2.083 77 L HA -0.204 4.136 4.340 0.000 0.000 0.209 77 L C 2.338 179.051 176.870 -0.262 0.000 1.083 77 L CA 2.020 56.678 54.840 -0.302 0.000 0.752 77 L CB -0.922 41.070 42.059 -0.111 0.000 0.899 77 L HN 0.430 nan 8.230 nan 0.000 0.433 78 T N -4.295 110.157 114.554 -0.170 0.000 3.129 78 T HA 0.036 4.386 4.350 0.000 0.000 0.251 78 T C 0.626 175.253 174.700 -0.122 0.000 1.117 78 T CA -0.060 61.968 62.100 -0.120 0.000 1.034 78 T CB -0.116 68.711 68.868 -0.067 0.000 0.968 78 T HN 0.411 nan 8.240 nan 0.000 0.526 79 E N 0.748 120.844 120.200 -0.173 0.000 2.476 79 E HA -0.141 4.209 4.350 0.000 0.000 0.251 79 E C -0.807 175.767 176.600 -0.043 0.000 1.130 79 E CA 0.410 56.735 56.400 -0.124 0.000 0.736 79 E CB -2.348 27.281 29.700 -0.119 0.000 1.298 79 E HN 0.528 nan 8.360 nan 0.000 0.400 80 T N 1.194 115.735 114.554 -0.022 0.000 2.832 80 T HA 0.187 4.537 4.350 0.000 0.000 0.296 80 T C 0.465 175.191 174.700 0.043 0.000 0.968 80 T CA -0.383 61.722 62.100 0.007 0.000 1.107 80 T CB 0.965 69.838 68.868 0.007 0.000 0.916 80 T HN 0.062 nan 8.240 nan 0.000 0.517 81 K N 2.707 123.131 120.400 0.039 0.000 2.401 81 K HA 0.189 4.509 4.320 0.000 0.000 0.278 81 K C -0.135 176.498 176.600 0.054 0.000 1.018 81 K CA -0.429 55.891 56.287 0.055 0.000 0.981 81 K CB 0.376 32.894 32.500 0.031 0.000 0.933 81 K HN 0.346 nan 8.250 nan 0.000 0.477 82 I N 3.068 123.683 120.570 0.076 0.000 2.331 82 I HA -0.010 4.160 4.170 0.000 0.000 0.292 82 I C 1.112 177.214 176.117 -0.024 0.000 0.998 82 I CA -0.199 61.128 61.300 0.045 0.000 1.267 82 I CB 1.143 39.199 38.000 0.093 0.000 1.386 82 I HN 0.705 nan 8.210 nan 0.000 0.476 83 D N 6.045 126.427 120.400 -0.030 0.000 2.178 83 D HA 0.037 4.677 4.640 0.000 0.000 0.217 83 D C 0.245 176.502 176.300 -0.072 0.000 0.992 83 D CA 1.655 55.629 54.000 -0.044 0.000 0.895 83 D CB 0.610 41.392 40.800 -0.030 0.000 1.031 83 D HN 0.480 nan 8.370 nan 0.000 0.453 84 K N -0.558 119.800 120.400 -0.070 0.000 2.443 84 K HA 0.597 4.917 4.320 0.000 0.000 0.251 84 K C -1.062 175.474 176.600 -0.107 0.000 0.972 84 K CA -0.803 55.434 56.287 -0.083 0.000 0.833 84 K CB 2.623 35.084 32.500 -0.063 0.000 1.317 84 K HN 0.047 nan 8.250 nan 0.000 0.441 85 L N 0.966 122.111 121.223 -0.130 0.000 2.408 85 L HA 0.464 4.804 4.340 0.000 0.000 0.268 85 L C -1.013 175.767 176.870 -0.149 0.000 0.986 85 L CA -1.050 53.675 54.840 -0.192 0.000 0.820 85 L CB 2.119 43.943 42.059 -0.391 0.000 1.303 85 L HN 0.703 nan 8.230 nan 0.000 0.411 86 c N 4.759 123.247 118.600 -0.187 0.000 2.281 86 c HA 0.809 5.379 4.570 0.000 0.000 0.325 86 c C -0.052 173.863 174.090 -0.292 0.000 1.282 86 c CA -0.418 55.788 56.329 -0.205 0.000 1.640 86 c CB 0.154 42.522 42.510 -0.237 0.000 2.288 86 c HN 0.594 nan 8.230 nan 0.000 0.507 87 V N 4.076 123.868 119.914 -0.204 0.000 3.001 87 V HA 0.704 4.824 4.120 0.000 0.000 0.314 87 V C -0.819 175.196 176.094 -0.133 0.000 1.099 87 V CA -0.863 61.343 62.300 -0.157 0.000 0.989 87 V CB 1.729 33.582 31.823 0.049 0.000 1.040 87 V HN 0.908 nan 8.190 nan 0.000 0.434 88 W N 3.619 124.962 121.300 0.073 0.000 2.335 88 W HA 0.341 5.001 4.660 0.000 0.000 0.306 88 W C 0.539 177.125 176.519 0.112 0.000 1.216 88 W CA -0.162 57.226 57.345 0.072 0.000 1.237 88 W CB 1.378 30.861 29.460 0.039 0.000 1.243 88 W HN 1.013 nan 8.180 nan 0.000 0.493 89 N N 1.427 120.310 118.700 0.304 0.000 2.314 89 N HA -0.146 4.594 4.740 0.000 0.000 0.200 89 N C 0.335 175.959 175.510 0.191 0.000 1.135 89 N CA 0.097 53.294 53.050 0.246 0.000 0.835 89 N CB -0.490 38.133 38.487 0.226 0.000 0.989 89 N HN 0.261 nan 8.380 nan 0.000 0.478 90 N N 0.175 118.994 118.700 0.199 0.000 2.295 90 N HA 0.056 4.796 4.740 0.000 0.000 0.221 90 N C -0.535 175.029 175.510 0.090 0.000 1.129 90 N CA -0.010 53.114 53.050 0.123 0.000 0.836 90 N CB 0.330 38.878 38.487 0.103 0.000 1.040 90 N HN -0.016 nan 8.380 nan 0.000 0.494 91 K N -0.301 120.168 120.400 0.115 0.000 2.443 91 K HA 0.485 4.805 4.320 0.000 0.000 0.251 91 K C -0.963 175.683 176.600 0.077 0.000 0.972 91 K CA -0.415 55.921 56.287 0.081 0.000 0.833 91 K CB 1.922 34.480 32.500 0.097 0.000 1.317 91 K HN -0.074 nan 8.250 nan 0.000 0.441 92 T N 2.856 117.436 114.554 0.044 0.000 2.906 92 T HA 0.406 4.756 4.350 0.000 0.000 0.302 92 T C -2.397 172.307 174.700 0.008 0.000 1.002 92 T CA -1.176 60.938 62.100 0.022 0.000 0.988 92 T CB 1.577 70.451 68.868 0.010 0.000 0.972 92 T HN 0.259 nan 8.240 nan 0.000 0.447 93 P HA 0.254 nan 4.420 nan 0.000 0.274 93 P C 0.041 177.377 177.300 0.061 0.000 1.246 93 P CA -0.687 62.400 63.100 -0.022 0.000 0.795 93 P CB 0.456 32.115 31.700 -0.069 0.000 1.006 94 N N -0.388 118.365 118.700 0.088 0.000 2.353 94 N HA 0.067 4.807 4.740 0.000 0.000 0.248 94 N C -0.022 175.684 175.510 0.327 0.000 1.240 94 N CA 0.236 53.435 53.050 0.249 0.000 0.862 94 N CB 0.197 38.898 38.487 0.356 0.000 1.086 94 N HN 0.281 nan 8.380 nan 0.000 0.453 95 S N 2.019 117.919 115.700 0.333 0.000 2.499 95 S HA 0.325 4.795 4.470 0.000 0.000 0.279 95 S C 0.023 174.818 174.600 0.325 0.000 1.219 95 S CA -0.787 57.629 58.200 0.360 0.000 1.062 95 S CB 0.313 63.780 63.200 0.445 0.000 0.978 95 S HN 0.294 nan 8.310 nan 0.000 0.489 96 I N 4.339 125.038 120.570 0.215 0.000 2.496 96 I HA 0.228 4.398 4.170 0.000 0.000 0.285 96 I C 1.055 177.185 176.117 0.020 0.000 1.080 96 I CA -0.215 61.109 61.300 0.039 0.000 1.404 96 I CB 1.228 39.238 38.000 0.016 0.000 1.403 96 I HN 0.832 nan 8.210 nan 0.000 0.539 97 A N 5.235 127.873 122.820 -0.304 0.000 2.013 97 A HA 0.740 5.060 4.320 0.000 0.000 0.204 97 A C 0.737 178.146 177.584 -0.292 0.000 1.262 97 A CA 0.619 52.327 52.037 -0.547 0.000 0.800 97 A CB 0.353 18.536 19.000 -1.361 0.000 0.909 97 A HN 0.751 nan 8.150 nan 0.000 0.472 98 A N -0.994 121.681 122.820 -0.241 0.000 2.612 98 A HA 0.702 5.022 4.320 0.000 0.000 0.293 98 A C -1.343 176.168 177.584 -0.122 0.000 1.075 98 A CA -0.203 51.745 52.037 -0.149 0.000 0.680 98 A CB 0.719 19.630 19.000 -0.149 0.000 1.279 98 A HN 0.781 nan 8.150 nan 0.000 0.411 99 I N 0.653 121.177 120.570 -0.076 0.000 2.802 99 I HA 0.723 4.893 4.170 0.000 0.000 0.298 99 I C -0.661 175.432 176.117 -0.040 0.000 1.176 99 I CA -0.289 60.974 61.300 -0.060 0.000 1.025 99 I CB 2.337 40.321 38.000 -0.027 0.000 1.243 99 I HN 1.028 nan 8.210 nan 0.000 0.424 100 S N 6.702 122.379 115.700 -0.038 0.000 2.549 100 S HA 0.818 5.288 4.470 0.000 0.000 0.280 100 S C -0.988 173.602 174.600 -0.017 0.000 1.109 100 S CA -0.860 57.324 58.200 -0.026 0.000 0.905 100 S CB 2.107 65.288 63.200 -0.031 0.000 1.081 100 S HN 0.637 nan 8.310 nan 0.000 0.477 101 M N 2.016 121.611 119.600 -0.008 0.000 2.501 101 M HA 0.588 5.068 4.480 0.000 0.000 0.293 101 M C -1.158 175.140 176.300 -0.005 0.000 1.192 101 M CA -0.514 54.785 55.300 -0.002 0.000 0.886 101 M CB 2.872 35.477 32.600 0.008 0.000 1.710 101 M HN 0.936 nan 8.290 nan 0.000 0.457 102 K N 0.879 121.276 120.400 -0.005 0.000 2.532 102 K HA 0.739 5.059 4.320 0.000 0.000 0.265 102 K C -1.718 174.880 176.600 -0.003 0.000 0.948 102 K CA -0.937 55.346 56.287 -0.005 0.000 0.842 102 K CB 2.072 34.567 32.500 -0.008 0.000 1.392 102 K HN 0.821 nan 8.250 nan 0.000 0.436 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667