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 2ce6_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVQSGKINcG DDAGWAKVPS NDPGRDNTRE LAKNITFASP YCRPPVVLLS DATA SEQUENCE ITQLDVEQSQ NLRVIARLYS VSPTGFKASc YTWHNTKVYS MSISWISIEN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.399 176.300 0.165 0.000 0.893 1 R CA 0.000 56.161 56.100 0.101 0.000 0.921 1 R CB 0.000 30.346 30.300 0.077 0.000 0.687 2 V N 5.038 125.008 119.914 0.095 0.000 2.459 2 V HA 0.610 4.730 4.120 -0.000 0.000 0.295 2 V C -0.118 176.030 176.094 0.090 0.000 1.029 2 V CA -0.562 61.795 62.300 0.095 0.000 0.874 2 V CB 1.748 33.595 31.823 0.041 0.000 0.985 2 V HN 0.716 nan 8.190 nan 0.000 0.438 3 Q N 2.203 122.090 119.800 0.146 0.000 2.458 3 Q HA 0.857 5.197 4.340 -0.000 0.000 0.282 3 Q C -0.664 175.326 176.000 -0.016 0.000 1.106 3 Q CA -0.705 55.176 55.803 0.131 0.000 0.814 3 Q CB 2.680 31.597 28.738 0.298 0.000 1.425 3 Q HN 0.925 nan 8.270 nan 0.000 0.437 4 S N -0.994 114.504 115.700 -0.337 0.000 2.625 4 S HA 0.962 5.432 4.470 -0.000 0.000 0.271 4 S C -0.605 173.270 174.600 -1.208 0.000 1.161 4 S CA -0.112 57.558 58.200 -0.883 0.000 0.820 4 S CB 2.082 65.023 63.200 -0.431 0.000 1.137 4 S HN 0.936 nan 8.310 nan 0.000 0.470 5 G N 0.076 107.959 108.800 -1.527 0.000 2.428 5 G HA2 0.608 4.568 3.960 -0.000 0.000 0.305 5 G HA3 0.608 4.568 3.960 -0.000 0.000 0.305 5 G C -2.141 172.449 174.900 -0.517 0.000 1.260 5 G CA -0.499 44.106 45.100 -0.825 0.000 0.853 5 G HN 0.918 nan 8.290 nan 0.000 0.480 6 K N -0.018 120.378 120.400 -0.005 0.000 2.589 6 K HA 0.488 4.808 4.320 -0.000 0.000 0.253 6 K C -1.749 174.999 176.600 0.247 0.000 0.974 6 K CA -0.701 55.665 56.287 0.132 0.000 0.835 6 K CB 1.709 34.235 32.500 0.043 0.000 1.272 6 K HN 0.436 nan 8.250 nan 0.000 0.444 7 I N 3.694 124.438 120.570 0.290 0.000 2.312 7 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 7 I C -0.244 175.963 176.117 0.150 0.000 1.008 7 I CA -0.865 60.559 61.300 0.208 0.000 1.226 7 I CB 1.176 39.290 38.000 0.190 0.000 1.371 7 I HN 0.415 nan 8.210 nan 0.000 0.468 8 N N 5.512 124.286 118.700 0.123 0.000 2.414 8 N HA 0.175 4.915 4.740 -0.000 0.000 0.256 8 N C 0.215 175.801 175.510 0.127 0.000 1.029 8 N CA -0.264 52.859 53.050 0.123 0.000 0.948 8 N CB 1.758 40.310 38.487 0.108 0.000 1.102 8 N HN 0.661 nan 8.380 nan 0.000 0.496 9 c N 1.194 119.895 118.600 0.168 0.000 2.551 9 c HA 0.257 4.827 4.570 -0.000 0.000 0.277 9 c C 1.561 175.903 174.090 0.420 0.000 1.349 9 c CA 0.475 56.927 56.329 0.205 0.000 1.750 9 c CB -1.142 41.457 42.510 0.149 0.000 2.058 9 c HN 0.943 nan 8.230 nan 0.000 0.518 10 G N 1.018 110.026 108.800 0.347 0.000 2.645 10 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.246 10 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.246 10 G C -0.609 174.438 174.900 0.245 0.000 1.322 10 G CA 0.089 45.353 45.100 0.274 0.000 0.898 10 G HN 0.402 nan 8.290 nan 0.000 0.573 11 D N 0.921 121.364 120.400 0.072 0.000 2.389 11 D HA 0.242 4.882 4.640 -0.000 0.000 0.247 11 D C 1.544 177.562 176.300 -0.470 0.000 1.128 11 D CA 0.443 54.355 54.000 -0.146 0.000 0.884 11 D CB 0.866 41.639 40.800 -0.045 0.000 1.194 11 D HN 0.469 nan 8.370 nan 0.000 0.441 12 D N 2.690 122.525 120.400 -0.941 0.000 2.371 12 D HA -0.084 4.556 4.640 -0.000 0.000 0.221 12 D C 1.495 177.457 176.300 -0.563 0.000 0.986 12 D CA 0.606 53.722 54.000 -1.474 0.000 0.899 12 D CB -0.275 39.597 40.800 -1.546 0.000 0.902 12 D HN 0.308 nan 8.370 nan 0.000 0.530 13 A N 0.711 123.335 122.820 -0.326 0.000 2.024 13 A HA 0.052 4.372 4.320 -0.000 0.000 0.220 13 A C 2.253 179.821 177.584 -0.027 0.000 1.164 13 A CA 1.526 53.481 52.037 -0.135 0.000 0.643 13 A CB -1.028 17.918 19.000 -0.091 0.000 0.806 13 A HN 0.396 nan 8.150 nan 0.000 0.451 14 G N -2.503 106.314 108.800 0.029 0.000 3.189 14 G HA2 0.301 4.261 3.960 -0.000 0.000 0.225 14 G HA3 0.301 4.261 3.960 -0.000 0.000 0.225 14 G C -0.077 175.008 174.900 0.308 0.000 1.159 14 G CA -0.486 44.703 45.100 0.148 0.000 0.763 14 G HN 0.339 nan 8.290 nan 0.000 0.549 15 W N 0.356 121.649 121.300 -0.011 0.000 2.375 15 W HA 0.725 5.385 4.660 -0.001 0.000 0.336 15 W C 0.337 176.847 176.519 -0.016 0.000 1.160 15 W CA -1.982 55.356 57.345 -0.010 0.000 1.266 15 W CB 1.020 30.469 29.460 -0.018 0.000 1.195 15 W HN 0.091 nan 8.180 nan 0.000 0.599 16 A N 3.310 126.249 122.820 0.198 0.000 2.363 16 A HA 0.350 4.670 4.320 -0.000 0.000 0.270 16 A C 0.114 177.754 177.584 0.092 0.000 1.121 16 A CA -0.544 51.553 52.037 0.100 0.000 0.800 16 A CB 0.311 19.335 19.000 0.040 0.000 1.052 16 A HN 0.371 nan 8.150 nan 0.000 0.493 17 K N 1.746 122.184 120.400 0.063 0.000 2.297 17 K HA 0.413 4.733 4.320 -0.000 0.000 0.286 17 K C -0.401 176.222 176.600 0.037 0.000 1.053 17 K CA 0.084 56.399 56.287 0.047 0.000 0.940 17 K CB 0.538 33.059 32.500 0.036 0.000 1.019 17 K HN 0.765 nan 8.250 nan 0.000 0.475 18 V N 1.810 121.746 119.914 0.037 0.000 3.001 18 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 18 V C -2.577 173.552 176.094 0.059 0.000 1.099 18 V CA -2.429 59.900 62.300 0.048 0.000 0.989 18 V CB 1.696 33.563 31.823 0.073 0.000 1.040 18 V HN 0.614 nan 8.190 nan 0.000 0.434 19 P HA 0.179 nan 4.420 nan 0.000 0.276 19 P C 0.022 177.377 177.300 0.091 0.000 1.235 19 P CA 0.351 63.488 63.100 0.061 0.000 0.772 19 P CB 1.247 32.973 31.700 0.044 0.000 0.871 20 S N 2.494 118.245 115.700 0.085 0.000 2.560 20 S HA 0.045 4.515 4.470 -0.000 0.000 0.284 20 S C 1.021 175.662 174.600 0.069 0.000 1.327 20 S CA -0.296 57.964 58.200 0.099 0.000 1.055 20 S CB -0.420 62.820 63.200 0.066 0.000 0.868 20 S HN 0.558 nan 8.310 nan 0.000 0.506 21 N N 2.461 121.198 118.700 0.062 0.000 2.282 21 N HA 0.198 4.938 4.740 -0.000 0.000 0.240 21 N C -1.062 174.423 175.510 -0.042 0.000 1.182 21 N CA -0.459 52.599 53.050 0.012 0.000 0.874 21 N CB 0.408 38.910 38.487 0.024 0.000 1.126 21 N HN 0.510 nan 8.380 nan 0.000 0.516 22 D N 0.441 120.806 120.400 -0.058 0.000 2.686 22 D HA 0.287 4.927 4.640 -0.000 0.000 0.249 22 D C -2.030 174.226 176.300 -0.074 0.000 1.260 22 D CA -1.635 52.306 54.000 -0.099 0.000 0.910 22 D CB 2.622 43.308 40.800 -0.189 0.000 1.323 22 D HN -0.211 nan 8.370 nan 0.000 0.561 23 P HA -0.066 nan 4.420 nan 0.000 0.218 23 P C 1.186 178.464 177.300 -0.035 0.000 1.146 23 P CA 1.045 64.126 63.100 -0.033 0.000 0.820 23 P CB 0.247 31.930 31.700 -0.028 0.000 0.778 24 G N -1.565 107.197 108.800 -0.063 0.000 2.920 24 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.208 24 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.208 24 G C 0.482 175.342 174.900 -0.067 0.000 1.159 24 G CA -0.107 44.958 45.100 -0.057 0.000 0.784 24 G HN 0.257 nan 8.290 nan 0.000 0.535 25 R N 1.154 121.592 120.500 -0.104 0.000 2.439 25 R HA 0.383 4.723 4.340 -0.000 0.000 0.310 25 R C -1.254 175.088 176.300 0.070 0.000 0.955 25 R CA -0.764 55.276 56.100 -0.100 0.000 0.853 25 R CB 1.682 31.713 30.300 -0.449 0.000 1.171 25 R HN 0.248 nan 8.270 nan 0.000 0.449 26 D N 1.493 122.018 120.400 0.209 0.000 2.384 26 D HA 0.090 4.730 4.640 -0.000 0.000 0.250 26 D C 0.115 176.568 176.300 0.255 0.000 1.029 26 D CA -0.854 53.270 54.000 0.206 0.000 0.990 26 D CB 0.702 41.629 40.800 0.212 0.000 1.175 26 D HN 0.356 nan 8.370 nan 0.000 0.532 27 N N -0.555 118.242 118.700 0.162 0.000 2.727 27 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 27 N C -0.887 174.700 175.510 0.128 0.000 1.048 27 N CA 1.122 54.243 53.050 0.119 0.000 0.714 27 N CB -1.577 36.963 38.487 0.087 0.000 0.959 27 N HN 0.718 nan 8.380 nan 0.000 0.544 28 T N -1.422 113.199 114.554 0.111 0.000 2.916 28 T HA 0.511 4.861 4.350 -0.000 0.000 0.303 28 T C 0.350 175.001 174.700 -0.082 0.000 1.025 28 T CA -0.148 61.953 62.100 0.003 0.000 1.142 28 T CB 1.222 70.094 68.868 0.008 0.000 0.947 28 T HN 0.360 nan 8.240 nan 0.000 0.544 29 R N 1.735 122.117 120.500 -0.197 0.000 2.548 29 R HA 0.483 4.823 4.340 -0.000 0.000 0.280 29 R C -1.043 175.251 176.300 -0.011 0.000 1.061 29 R CA -0.837 55.258 56.100 -0.009 0.000 0.915 29 R CB 2.155 32.539 30.300 0.141 0.000 1.210 29 R HN 0.956 nan 8.270 nan 0.000 0.442 30 E N 2.755 122.962 120.200 0.012 0.000 2.331 30 E HA 0.280 4.630 4.350 -0.000 0.000 0.275 30 E C -1.217 175.194 176.600 -0.314 0.000 0.895 30 E CA -1.021 55.297 56.400 -0.136 0.000 0.753 30 E CB 1.953 31.692 29.700 0.065 0.000 1.216 30 E HN 0.221 nan 8.360 nan 0.000 0.434 31 L N 2.871 123.601 121.223 -0.821 0.000 2.314 31 L HA 0.547 4.887 4.340 -0.000 0.000 0.275 31 L C -0.611 176.054 176.870 -0.343 0.000 1.068 31 L CA 0.041 54.485 54.840 -0.659 0.000 0.894 31 L CB -0.145 41.277 42.059 -1.062 0.000 1.275 31 L HN 0.830 nan 8.230 nan 0.000 0.432 32 A N 5.809 128.522 122.820 -0.177 0.000 2.340 32 A HA 0.606 4.926 4.320 -0.000 0.000 0.268 32 A C -0.125 177.387 177.584 -0.119 0.000 1.100 32 A CA -0.433 51.546 52.037 -0.097 0.000 0.803 32 A CB 0.647 19.592 19.000 -0.092 0.000 1.043 32 A HN 0.634 nan 8.150 nan 0.000 0.488 33 K N 1.307 121.638 120.400 -0.116 0.000 2.464 33 K HA 0.241 4.561 4.320 -0.000 0.000 0.253 33 K C -1.284 175.167 176.600 -0.248 0.000 0.933 33 K CA -0.404 55.783 56.287 -0.165 0.000 0.801 33 K CB 2.025 34.433 32.500 -0.154 0.000 1.271 33 K HN 0.879 nan 8.250 nan 0.000 0.430 34 N N 3.834 122.373 118.700 -0.268 0.000 2.609 34 N HA 0.235 4.975 4.740 -0.000 0.000 0.234 34 N C -1.002 174.248 175.510 -0.434 0.000 1.001 34 N CA -0.428 52.422 53.050 -0.333 0.000 0.926 34 N CB 0.403 38.753 38.487 -0.228 0.000 1.130 34 N HN 0.315 nan 8.380 nan 0.000 0.510 35 I N 2.222 122.343 120.570 -0.748 0.000 2.353 35 I HA 0.187 4.357 4.170 -0.000 0.000 0.293 35 I C 0.338 175.961 176.117 -0.822 0.000 0.992 35 I CA -0.120 60.679 61.300 -0.834 0.000 1.268 35 I CB 1.812 38.981 38.000 -1.384 0.000 1.387 35 I HN 0.319 nan 8.210 nan 0.000 0.478 36 T N 6.086 120.335 114.554 -0.508 0.000 2.824 36 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 36 T C -0.169 174.378 174.700 -0.255 0.000 0.995 36 T CA -0.438 61.413 62.100 -0.415 0.000 1.009 36 T CB 0.432 69.183 68.868 -0.195 0.000 0.955 36 T HN 0.078 nan 8.240 nan 0.000 0.452 37 F N 1.097 121.094 119.950 0.078 0.000 2.459 37 F HA 0.380 4.907 4.527 -0.000 0.000 0.346 37 F C 1.768 177.620 175.800 0.088 0.000 1.128 37 F CA -0.923 57.175 58.000 0.162 0.000 1.268 37 F CB 0.468 39.584 39.000 0.194 0.000 1.161 37 F HN 0.731 nan 8.300 nan 0.000 0.583 38 A N 1.617 124.612 122.820 0.293 0.000 1.877 38 A HA -0.091 4.228 4.320 -0.000 0.000 0.216 38 A C 1.046 178.686 177.584 0.093 0.000 1.186 38 A CA 1.138 53.265 52.037 0.150 0.000 0.620 38 A CB -0.522 18.552 19.000 0.125 0.000 0.822 38 A HN 0.552 nan 8.150 nan 0.000 0.443 39 S N 1.401 117.134 115.700 0.054 0.000 2.461 39 S HA 0.489 4.959 4.470 -0.000 0.000 0.322 39 S C -2.713 171.800 174.600 -0.144 0.000 1.063 39 S CA -1.124 57.036 58.200 -0.066 0.000 1.120 39 S CB 1.126 64.233 63.200 -0.155 0.000 0.968 39 S HN 0.164 nan 8.310 nan 0.000 0.467 40 P HA 0.092 nan 4.420 nan 0.000 0.267 40 P C -0.780 176.444 177.300 -0.127 0.000 1.201 40 P CA 0.096 63.219 63.100 0.040 0.000 0.775 40 P CB 0.288 32.032 31.700 0.073 0.000 0.854 41 Y N -0.456 119.887 120.300 0.072 0.000 2.519 41 Y HA 0.209 4.759 4.550 0.000 0.000 0.324 41 Y C 1.822 177.739 175.900 0.029 0.000 1.214 41 Y CA -0.441 57.660 58.100 0.001 0.000 1.260 41 Y CB 0.523 38.940 38.460 -0.071 0.000 1.311 41 Y HN 0.403 nan 8.280 nan 0.000 0.505 42 C N 0.495 119.921 119.300 0.209 0.000 2.543 42 C HA 0.101 4.561 4.460 -0.000 0.000 0.281 42 C C 0.828 175.883 174.990 0.110 0.000 1.276 42 C CA 0.633 59.723 59.018 0.120 0.000 1.700 42 C CB -0.506 27.287 27.740 0.088 0.000 2.093 42 C HN 0.711 nan 8.230 nan 0.000 0.488 43 R N 0.124 120.681 120.500 0.095 0.000 2.832 43 R HA 0.371 4.711 4.340 -0.000 0.000 0.271 43 R C -2.759 173.547 176.300 0.010 0.000 0.996 43 R CA -1.802 54.326 56.100 0.047 0.000 0.977 43 R CB 0.306 30.613 30.300 0.011 0.000 1.168 43 R HN 0.034 nan 8.270 nan 0.000 0.482 44 P HA -0.089 nan 4.420 nan 0.000 0.257 44 P C -2.200 174.987 177.300 -0.188 0.000 1.153 44 P CA -0.155 62.927 63.100 -0.031 0.000 0.762 44 P CB -0.044 31.655 31.700 -0.002 0.000 0.743 45 P HA 0.062 nan 4.420 nan 0.000 0.275 45 P C -0.610 176.517 177.300 -0.288 0.000 1.266 45 P CA -0.106 62.651 63.100 -0.572 0.000 0.793 45 P CB 0.675 31.691 31.700 -1.140 0.000 1.074 46 V N 0.870 120.640 119.914 -0.239 0.000 2.498 46 V HA 0.162 4.282 4.120 -0.000 0.000 0.279 46 V C 0.488 176.496 176.094 -0.143 0.000 1.048 46 V CA -0.220 61.991 62.300 -0.149 0.000 0.967 46 V CB 1.224 32.982 31.823 -0.109 0.000 0.988 46 V HN 0.219 nan 8.190 nan 0.000 0.473 47 V N 6.273 126.105 119.914 -0.136 0.000 2.495 47 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 47 V C -0.425 175.602 176.094 -0.113 0.000 1.031 47 V CA -0.624 61.581 62.300 -0.159 0.000 0.871 47 V CB 1.743 33.337 31.823 -0.381 0.000 0.988 47 V HN 0.662 nan 8.190 nan 0.000 0.432 48 L N 5.352 126.551 121.223 -0.040 0.000 2.346 48 L HA 0.727 5.067 4.340 -0.000 0.000 0.276 48 L C -1.102 175.794 176.870 0.044 0.000 1.006 48 L CA -0.226 54.609 54.840 -0.008 0.000 0.817 48 L CB 1.638 43.702 42.059 0.008 0.000 1.272 48 L HN 0.453 nan 8.230 nan 0.000 0.421 49 L N 3.236 124.480 121.223 0.036 0.000 2.334 49 L HA 0.709 5.049 4.340 -0.000 0.000 0.276 49 L C -0.275 176.641 176.870 0.077 0.000 1.014 49 L CA -0.035 54.857 54.840 0.086 0.000 0.815 49 L CB 1.688 43.785 42.059 0.063 0.000 1.268 49 L HN 0.653 nan 8.230 nan 0.000 0.428 50 S N 3.146 118.907 115.700 0.101 0.000 2.677 50 S HA 0.632 5.102 4.470 -0.000 0.000 0.283 50 S C -0.688 173.968 174.600 0.093 0.000 1.159 50 S CA -0.558 57.690 58.200 0.078 0.000 1.001 50 S CB 0.584 63.821 63.200 0.062 0.000 1.032 50 S HN 0.406 nan 8.310 nan 0.000 0.487 51 I N 4.713 125.335 120.570 0.086 0.000 2.436 51 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 51 I C 1.371 177.536 176.117 0.080 0.000 1.083 51 I CA 0.019 61.376 61.300 0.095 0.000 1.372 51 I CB 1.161 39.218 38.000 0.096 0.000 1.408 51 I HN 0.824 nan 8.210 nan 0.000 0.516 52 T N 1.544 116.147 114.554 0.082 0.000 3.084 52 T HA 0.207 4.557 4.350 -0.000 0.000 0.270 52 T C 0.107 174.848 174.700 0.068 0.000 1.008 52 T CA -0.355 61.784 62.100 0.065 0.000 0.900 52 T CB 0.179 69.080 68.868 0.054 0.000 1.084 52 T HN 0.629 nan 8.240 nan 0.000 0.538 53 Q N 0.403 120.253 119.800 0.084 0.000 2.320 53 Q HA 0.693 5.033 4.340 -0.000 0.000 0.272 53 Q C -2.364 173.696 176.000 0.099 0.000 1.023 53 Q CA -0.914 54.940 55.803 0.084 0.000 0.855 53 Q CB 2.054 30.844 28.738 0.087 0.000 1.367 53 Q HN 0.372 nan 8.270 nan 0.000 0.406 54 L N 2.538 123.814 121.223 0.088 0.000 2.505 54 L HA 0.545 4.885 4.340 -0.000 0.000 0.259 54 L C -1.836 175.086 176.870 0.088 0.000 0.952 54 L CA -0.642 54.254 54.840 0.093 0.000 0.840 54 L CB 2.469 44.575 42.059 0.080 0.000 1.358 54 L HN 0.704 nan 8.230 nan 0.000 0.409 55 D N 2.610 123.074 120.400 0.107 0.000 2.319 55 D HA 0.443 5.083 4.640 -0.000 0.000 0.237 55 D C -1.712 174.708 176.300 0.199 0.000 1.353 55 D CA -0.019 54.067 54.000 0.143 0.000 0.992 55 D CB 1.891 42.782 40.800 0.151 0.000 1.368 55 D HN 0.074 nan 8.370 nan 0.000 0.564 56 V N 2.304 122.314 119.914 0.159 0.000 2.680 56 V HA 0.386 4.506 4.120 -0.000 0.000 0.309 56 V C 0.068 176.253 176.094 0.152 0.000 1.052 56 V CA -0.939 61.408 62.300 0.078 0.000 0.908 56 V CB 2.014 33.839 31.823 0.003 0.000 1.001 56 V HN 0.442 nan 8.190 nan 0.000 0.431 57 E N 2.756 123.011 120.200 0.091 0.000 2.376 57 E HA 0.077 4.427 4.350 -0.000 0.000 0.266 57 E C 0.849 177.477 176.600 0.048 0.000 1.009 57 E CA 0.077 56.569 56.400 0.153 0.000 0.902 57 E CB 1.403 31.120 29.700 0.029 0.000 0.972 57 E HN 0.682 nan 8.360 nan 0.000 0.439 58 Q N 2.265 122.098 119.800 0.054 0.000 2.311 58 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 58 Q C 1.298 177.301 176.000 0.005 0.000 0.954 58 Q CA 1.517 57.333 55.803 0.020 0.000 0.885 58 Q CB -0.371 28.378 28.738 0.019 0.000 0.963 58 Q HN 0.443 nan 8.270 nan 0.000 0.471 59 S N -0.927 114.776 115.700 0.005 0.000 2.555 59 S HA 0.022 4.492 4.470 -0.000 0.000 0.230 59 S C 0.451 175.041 174.600 -0.017 0.000 0.978 59 S CA -0.048 58.150 58.200 -0.005 0.000 0.934 59 S CB -0.070 63.128 63.200 -0.003 0.000 0.766 59 S HN 0.269 nan 8.310 nan 0.000 0.533 60 Q N 1.079 120.861 119.800 -0.029 0.000 2.451 60 Q HA 0.451 4.791 4.340 -0.000 0.000 0.281 60 Q C -1.139 174.830 176.000 -0.052 0.000 1.099 60 Q CA -0.824 54.953 55.803 -0.044 0.000 0.806 60 Q CB 0.982 29.675 28.738 -0.075 0.000 1.419 60 Q HN 0.150 nan 8.270 nan 0.000 0.427 61 N N 0.865 119.533 118.700 -0.054 0.000 2.395 61 N HA 0.026 4.766 4.740 -0.000 0.000 0.246 61 N C -0.358 175.081 175.510 -0.118 0.000 1.246 61 N CA 0.145 53.153 53.050 -0.071 0.000 0.879 61 N CB 0.367 38.813 38.487 -0.069 0.000 1.098 61 N HN 0.444 nan 8.380 nan 0.000 0.444 62 L N 2.912 124.077 121.223 -0.096 0.000 2.325 62 L HA 0.212 4.552 4.340 -0.000 0.000 0.284 62 L C -0.130 176.633 176.870 -0.178 0.000 1.089 62 L CA -0.157 54.619 54.840 -0.107 0.000 0.836 62 L CB 0.046 42.077 42.059 -0.046 0.000 1.184 62 L HN 0.343 nan 8.230 nan 0.000 0.444 63 R N 5.280 125.594 120.500 -0.309 0.000 2.468 63 R HA 0.532 4.872 4.340 -0.000 0.000 0.302 63 R C -1.360 174.716 176.300 -0.372 0.000 1.041 63 R CA -0.558 55.175 56.100 -0.612 0.000 0.899 63 R CB 1.908 31.423 30.300 -1.309 0.000 1.167 63 R HN 0.474 nan 8.270 nan 0.000 0.483 64 V N 0.320 120.214 119.914 -0.034 0.000 3.049 64 V HA 0.740 4.859 4.120 -0.000 0.000 0.309 64 V C -0.764 175.553 176.094 0.372 0.000 1.148 64 V CA -0.908 61.523 62.300 0.218 0.000 0.990 64 V CB 2.520 34.443 31.823 0.167 0.000 1.039 64 V HN 0.623 nan 8.190 nan 0.000 0.430 65 I N 2.413 123.228 120.570 0.407 0.000 2.619 65 I HA 0.765 4.935 4.170 -0.000 0.000 0.292 65 I C 0.100 176.325 176.117 0.181 0.000 1.100 65 I CA -0.944 60.513 61.300 0.262 0.000 1.043 65 I CB 2.304 40.415 38.000 0.185 0.000 1.239 65 I HN 0.957 nan 8.210 nan 0.000 0.420 66 A N 5.987 128.867 122.820 0.101 0.000 2.366 66 A HA 0.526 4.845 4.320 -0.000 0.000 0.322 66 A C -0.153 177.430 177.584 -0.002 0.000 1.397 66 A CA -0.348 51.732 52.037 0.072 0.000 0.984 66 A CB 0.121 19.168 19.000 0.079 0.000 1.149 66 A HN 0.759 nan 8.150 nan 0.000 0.540 67 R N 2.633 123.109 120.500 -0.041 0.000 2.229 67 R HA 0.497 4.837 4.340 -0.000 0.000 0.328 67 R C -1.256 174.943 176.300 -0.168 0.000 1.009 67 R CA -0.614 55.365 56.100 -0.202 0.000 0.864 67 R CB 0.728 30.795 30.300 -0.388 0.000 1.085 67 R HN 0.592 nan 8.270 nan 0.000 0.453 68 L N 5.371 126.485 121.223 -0.181 0.000 2.265 68 L HA 0.255 4.595 4.340 -0.000 0.000 0.289 68 L C -0.680 176.099 176.870 -0.152 0.000 1.033 68 L CA 0.166 54.954 54.840 -0.087 0.000 0.814 68 L CB 1.046 43.059 42.059 -0.077 0.000 1.203 68 L HN 0.744 nan 8.230 nan 0.000 0.423 69 Y N 1.849 122.148 120.300 -0.001 0.000 2.266 69 Y HA 0.236 4.786 4.550 0.001 0.000 0.294 69 Y C 1.014 176.908 175.900 -0.009 0.000 1.127 69 Y CA 0.729 58.817 58.100 -0.019 0.000 1.140 69 Y CB 0.381 38.828 38.460 -0.022 0.000 1.071 69 Y HN 0.686 nan 8.280 nan 0.000 0.525 70 S N -1.210 114.602 115.700 0.186 0.000 2.552 70 S HA 0.654 5.124 4.470 -0.000 0.000 0.272 70 S C -1.593 173.082 174.600 0.125 0.000 1.150 70 S CA -1.011 57.257 58.200 0.112 0.000 0.849 70 S CB 1.956 65.208 63.200 0.086 0.000 1.113 70 S HN -0.188 nan 8.310 nan 0.000 0.458 71 V N 2.181 122.154 119.914 0.098 0.000 2.525 71 V HA 0.814 4.934 4.120 -0.000 0.000 0.299 71 V C 0.139 176.309 176.094 0.126 0.000 1.034 71 V CA -0.292 62.093 62.300 0.141 0.000 0.863 71 V CB 1.398 33.274 31.823 0.089 0.000 0.999 71 V HN 1.206 nan 8.190 nan 0.000 0.423 72 S N 4.911 120.712 115.700 0.169 0.000 2.739 72 S HA 0.674 5.144 4.470 -0.000 0.000 0.306 72 S C -2.214 172.543 174.600 0.262 0.000 1.115 72 S CA -1.697 56.593 58.200 0.150 0.000 0.985 72 S CB 2.252 65.510 63.200 0.096 0.000 1.133 72 S HN 0.417 nan 8.310 nan 0.000 0.541 73 P HA 0.035 nan 4.420 nan 0.000 0.223 73 P C 1.203 178.786 177.300 0.472 0.000 1.151 73 P CA 1.267 64.549 63.100 0.304 0.000 0.787 73 P CB -0.325 31.491 31.700 0.194 0.000 0.788 74 T N -5.387 109.378 114.554 0.351 0.000 3.044 74 T HA 0.491 4.841 4.350 -0.000 0.000 0.250 74 T C 0.923 175.674 174.700 0.086 0.000 1.081 74 T CA 0.398 62.680 62.100 0.303 0.000 1.040 74 T CB 0.145 69.083 68.868 0.115 0.000 0.962 74 T HN 0.177 nan 8.240 nan 0.000 0.506 75 G N 0.959 109.672 108.800 -0.145 0.000 2.341 75 G HA2 0.512 4.472 3.960 -0.000 0.000 0.299 75 G HA3 0.512 4.472 3.960 -0.000 0.000 0.299 75 G C -1.984 172.688 174.900 -0.380 0.000 1.274 75 G CA -0.725 43.856 45.100 -0.864 0.000 0.853 75 G HN 0.579 nan 8.290 nan 0.000 0.493 76 F N -1.562 118.054 119.950 -0.557 0.000 2.686 76 F HA 0.880 5.407 4.527 0.000 0.000 0.311 76 F C -0.963 174.687 175.800 -0.249 0.000 1.128 76 F CA -1.336 56.486 58.000 -0.296 0.000 0.946 76 F CB 2.195 41.049 39.000 -0.244 0.000 1.336 76 F HN 0.571 nan 8.300 nan 0.000 0.457 77 K N 1.808 122.228 120.400 0.034 0.000 2.323 77 K HA 0.871 5.190 4.320 -0.000 0.000 0.259 77 K C -1.531 175.211 176.600 0.236 0.000 0.947 77 K CA -0.610 55.671 56.287 -0.010 0.000 0.819 77 K CB 1.658 34.144 32.500 -0.023 0.000 1.109 77 K HN 1.114 nan 8.250 nan 0.000 0.429 78 A N 1.948 124.870 122.820 0.170 0.000 2.566 78 A HA 0.739 5.059 4.320 -0.000 0.000 0.292 78 A C -1.351 176.332 177.584 0.164 0.000 1.112 78 A CA -0.679 51.500 52.037 0.237 0.000 0.707 78 A CB 1.763 20.940 19.000 0.295 0.000 1.302 78 A HN 0.746 nan 8.150 nan 0.000 0.409 79 S N -0.774 115.014 115.700 0.146 0.000 2.556 79 S HA 0.578 5.048 4.470 -0.000 0.000 0.271 79 S C -0.743 173.864 174.600 0.012 0.000 1.135 79 S CA -0.623 57.621 58.200 0.074 0.000 0.858 79 S CB 0.843 64.168 63.200 0.207 0.000 1.114 79 S HN 1.151 nan 8.310 nan 0.000 0.468 80 c N 3.035 121.536 118.600 -0.166 0.000 2.499 80 c HA 0.599 5.169 4.570 -0.000 0.000 0.386 80 c C -0.405 173.554 174.090 -0.217 0.000 1.293 80 c CA -0.195 56.005 56.329 -0.214 0.000 1.884 80 c CB -1.612 40.604 42.510 -0.489 0.000 2.509 80 c HN 0.802 nan 8.230 nan 0.000 0.566 81 Y N 1.818 122.123 120.300 0.009 0.000 2.406 81 Y HA 0.606 5.156 4.550 0.000 0.000 0.340 81 Y C 0.188 176.344 175.900 0.426 0.000 0.975 81 Y CA -0.002 58.209 58.100 0.185 0.000 1.056 81 Y CB 1.732 40.282 38.460 0.151 0.000 1.210 81 Y HN 0.698 nan 8.280 nan 0.000 0.448 82 T N 4.727 119.474 114.554 0.322 0.000 2.838 82 T HA 0.714 5.064 4.350 -0.000 0.000 0.292 82 T C -1.919 172.974 174.700 0.321 0.000 1.113 82 T CA -0.348 61.960 62.100 0.348 0.000 1.008 82 T CB 0.914 69.897 68.868 0.191 0.000 1.259 82 T HN 0.785 nan 8.240 nan 0.000 0.520 83 W N 0.122 121.438 121.300 0.027 0.000 2.923 83 W HA 0.684 5.343 4.660 -0.001 0.000 0.373 83 W C -0.181 176.407 176.519 0.115 0.000 1.205 83 W CA -0.625 56.742 57.345 0.037 0.000 1.180 83 W CB -0.302 29.211 29.460 0.087 0.000 1.477 83 W HN 1.071 nan 8.180 nan 0.000 0.581 84 H N 1.034 120.209 119.070 0.174 0.000 1.452 84 H HA -0.343 4.213 4.556 0.000 0.000 0.090 84 H C 0.778 176.072 175.328 -0.056 0.000 1.382 84 H CA 2.549 58.624 56.048 0.044 0.000 1.901 84 H CB -0.735 29.040 29.762 0.022 0.000 2.257 84 H HN 0.793 nan 8.280 nan 0.000 0.961 85 N N 0.151 118.685 118.700 -0.276 0.000 2.376 85 N HA 0.161 4.901 4.740 -0.000 0.000 0.249 85 N C -0.734 174.661 175.510 -0.190 0.000 1.140 85 N CA 0.446 53.342 53.050 -0.258 0.000 0.870 85 N CB 0.139 38.443 38.487 -0.305 0.000 1.124 85 N HN 0.424 nan 8.380 nan 0.000 0.505 86 T N 0.929 115.362 114.554 -0.202 0.000 2.930 86 T HA 0.097 4.447 4.350 -0.000 0.000 0.306 86 T C 0.048 174.592 174.700 -0.260 0.000 1.045 86 T CA 0.183 62.145 62.100 -0.231 0.000 1.134 86 T CB 0.652 69.344 68.868 -0.293 0.000 0.961 86 T HN 0.224 nan 8.240 nan 0.000 0.545 87 K N 3.287 123.511 120.400 -0.293 0.000 2.425 87 K HA 0.508 4.828 4.320 -0.000 0.000 0.259 87 K C -0.976 175.290 176.600 -0.556 0.000 0.978 87 K CA -0.869 55.156 56.287 -0.437 0.000 0.883 87 K CB 0.901 33.139 32.500 -0.436 0.000 1.110 87 K HN 0.381 nan 8.250 nan 0.000 0.436 88 V N 4.897 124.447 119.914 -0.608 0.000 2.435 88 V HA 0.446 4.566 4.120 -0.000 0.000 0.290 88 V C -0.332 175.395 176.094 -0.612 0.000 1.030 88 V CA -0.086 61.900 62.300 -0.523 0.000 0.881 88 V CB 1.084 32.718 31.823 -0.316 0.000 0.983 88 V HN 0.857 nan 8.190 nan 0.000 0.445 89 Y N 3.962 124.172 120.300 -0.149 0.000 2.397 89 Y HA 0.321 4.871 4.550 -0.000 0.000 0.292 89 Y C 1.465 177.329 175.900 -0.060 0.000 1.115 89 Y CA 0.729 58.762 58.100 -0.112 0.000 1.208 89 Y CB 0.377 38.796 38.460 -0.068 0.000 1.046 89 Y HN 0.924 nan 8.280 nan 0.000 0.552 90 S N -0.323 115.450 115.700 0.121 0.000 2.567 90 S HA 0.614 5.084 4.470 -0.000 0.000 0.270 90 S C -1.125 173.580 174.600 0.175 0.000 1.152 90 S CA -0.934 57.353 58.200 0.145 0.000 0.835 90 S CB 2.169 65.453 63.200 0.139 0.000 1.115 90 S HN 0.157 nan 8.310 nan 0.000 0.459 91 M N 1.864 121.608 119.600 0.240 0.000 2.325 91 M HA 0.564 5.044 4.480 -0.000 0.000 0.285 91 M C -2.106 174.319 176.300 0.209 0.000 1.119 91 M CA 0.024 55.468 55.300 0.240 0.000 0.959 91 M CB 1.939 34.750 32.600 0.352 0.000 1.737 91 M HN 0.842 nan 8.290 nan 0.000 0.486 92 S N 4.843 120.639 115.700 0.160 0.000 2.542 92 S HA 0.780 5.250 4.470 -0.000 0.000 0.293 92 S C -1.027 173.657 174.600 0.140 0.000 1.089 92 S CA -0.698 57.588 58.200 0.144 0.000 0.961 92 S CB 1.919 65.192 63.200 0.120 0.000 1.062 92 S HN 0.678 nan 8.310 nan 0.000 0.483 93 I N 1.936 122.602 120.570 0.160 0.000 2.447 93 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 93 I C -0.277 175.975 176.117 0.225 0.000 1.023 93 I CA -0.280 61.128 61.300 0.180 0.000 1.083 93 I CB 2.027 40.144 38.000 0.195 0.000 1.245 93 I HN 0.468 nan 8.210 nan 0.000 0.434 94 S N 6.120 121.922 115.700 0.170 0.000 2.616 94 S HA 0.591 5.061 4.470 -0.000 0.000 0.277 94 S C -1.046 173.686 174.600 0.220 0.000 1.234 94 S CA -0.603 57.670 58.200 0.123 0.000 1.028 94 S CB 1.041 64.258 63.200 0.029 0.000 0.988 94 S HN 0.674 nan 8.310 nan 0.000 0.522 95 W N 1.640 122.988 121.300 0.079 0.000 3.118 95 W HA 0.743 5.403 4.660 -0.001 0.000 0.328 95 W C -2.037 174.509 176.519 0.044 0.000 1.239 95 W CA -1.269 56.101 57.345 0.041 0.000 1.176 95 W CB 0.360 29.848 29.460 0.047 0.000 1.433 95 W HN 0.624 nan 8.180 nan 0.000 0.562 96 I N 1.128 121.886 120.570 0.312 0.000 2.730 96 I HA 0.715 4.885 4.170 -0.000 0.000 0.298 96 I C -0.361 175.958 176.117 0.337 0.000 1.089 96 I CA -1.009 60.416 61.300 0.208 0.000 1.041 96 I CB 2.287 40.319 38.000 0.054 0.000 1.235 96 I HN 0.398 nan 8.210 nan 0.000 0.423 97 S N 5.084 120.980 115.700 0.326 0.000 2.500 97 S HA 0.838 5.308 4.470 -0.000 0.000 0.301 97 S C -0.869 173.729 174.600 -0.005 0.000 1.092 97 S CA -0.644 57.626 58.200 0.117 0.000 1.030 97 S CB 1.658 64.941 63.200 0.139 0.000 1.031 97 S HN 0.619 nan 8.310 nan 0.000 0.483 98 I N 1.285 121.755 120.570 -0.168 0.000 2.499 98 I HA 0.509 4.678 4.170 -0.000 0.000 0.288 98 I C 0.465 176.406 176.117 -0.292 0.000 1.048 98 I CA -0.865 60.355 61.300 -0.132 0.000 1.062 98 I CB 1.778 39.735 38.000 -0.072 0.000 1.238 98 I HN 0.892 nan 8.210 nan 0.000 0.426 99 E N 4.667 124.753 120.200 -0.191 0.000 2.585 99 E HA 0.018 4.368 4.350 -0.000 0.000 0.252 99 E C -0.583 175.950 176.600 -0.112 0.000 0.981 99 E CA 0.191 56.495 56.400 -0.161 0.000 0.943 99 E CB 0.279 30.039 29.700 0.099 0.000 0.923 99 E HN 0.585 nan 8.360 nan 0.000 0.486 100 N N 0.000 118.621 118.700 -0.132 0.000 1.763 100 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 100 N CA 0.000 53.000 53.050 -0.083 0.000 0.885 100 N CB 0.000 38.432 38.487 -0.092 0.000 1.341 100 N HN 0.000 nan 8.380 nan 0.000 0.667