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 3ccj_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.203 176.300 -0.162 0.000 1.140 1 M CA 0.000 55.194 55.300 -0.177 0.000 0.988 1 M CB 0.000 32.413 32.600 -0.311 0.000 1.302 2 Q N 1.480 121.170 119.800 -0.182 0.000 2.897 2 Q HA 0.740 5.080 4.340 -0.000 0.000 0.201 2 Q C -0.835 174.983 176.000 -0.304 0.000 1.137 2 Q CA -0.291 55.406 55.803 -0.177 0.000 0.620 2 Q CB 0.534 29.192 28.738 -0.134 0.000 4.785 2 Q HN 0.820 nan 8.270 nan 0.000 0.362 3 M N 0.906 120.289 119.600 -0.362 0.000 2.396 3 M HA 0.196 4.676 4.480 -0.000 0.000 0.222 3 M C -2.766 173.291 176.300 -0.406 0.000 0.972 3 M CA -1.147 53.814 55.300 -0.565 0.000 0.887 3 M CB 1.940 33.817 32.600 -1.205 0.000 2.378 3 M HN 0.097 nan 8.290 nan 0.000 0.446 4 P HA 0.097 nan 4.420 nan 0.000 0.266 4 P C -0.010 177.331 177.300 0.068 0.000 1.215 4 P CA 0.059 63.104 63.100 -0.091 0.000 0.763 4 P CB 0.924 32.573 31.700 -0.085 0.000 0.806 5 R N 5.617 126.211 120.500 0.156 0.000 2.103 5 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 5 R C 0.325 176.780 176.300 0.259 0.000 1.142 5 R CA 1.686 57.938 56.100 0.252 0.000 0.960 5 R CB -0.055 30.354 30.300 0.181 0.000 0.858 5 R HN 0.495 nan 8.270 nan 0.000 0.439 6 R N -0.163 120.485 120.500 0.248 0.000 2.539 6 R HA 0.272 4.612 4.340 -0.000 0.000 0.295 6 R C -1.364 175.132 176.300 0.326 0.000 1.138 6 R CA -0.530 55.724 56.100 0.256 0.000 0.936 6 R CB 1.230 31.614 30.300 0.142 0.000 1.182 6 R HN 0.199 nan 8.270 nan 0.000 0.459 7 F N -0.581 119.450 119.950 0.134 0.000 2.546 7 F HA 0.528 5.055 4.527 0.000 0.000 0.320 7 F C -0.314 175.580 175.800 0.157 0.000 1.076 7 F CA -1.276 56.804 58.000 0.134 0.000 0.928 7 F CB 1.581 40.662 39.000 0.135 0.000 1.189 7 F HN 0.133 nan 8.300 nan 0.000 0.465 8 N N 2.768 121.481 118.700 0.021 0.000 2.421 8 N HA 0.108 4.848 4.740 -0.000 0.000 0.260 8 N C -0.671 174.714 175.510 -0.208 0.000 1.173 8 N CA 0.355 53.347 53.050 -0.096 0.000 0.960 8 N CB 1.053 39.605 38.487 0.109 0.000 1.273 8 N HN 0.811 nan 8.380 nan 0.000 0.497 9 T N 1.555 115.817 114.554 -0.487 0.000 2.907 9 T HA 0.215 4.565 4.350 -0.000 0.000 0.290 9 T C -0.864 173.545 174.700 -0.485 0.000 1.066 9 T CA -0.573 61.277 62.100 -0.416 0.000 1.012 9 T CB 0.786 69.386 68.868 -0.446 0.000 1.184 9 T HN 0.293 nan 8.240 nan 0.000 0.522 10 Y N 1.934 122.032 120.300 -0.336 0.000 2.442 10 Y HA 0.436 4.986 4.550 -0.000 0.000 0.330 10 Y C -0.031 175.762 175.900 -0.179 0.000 1.129 10 Y CA -0.998 57.013 58.100 -0.147 0.000 1.365 10 Y CB 0.095 38.564 38.460 0.014 0.000 1.233 10 Y HN 0.655 nan 8.280 nan 0.000 0.529 11 C N 10.895 129.881 119.300 -0.523 0.000 2.225 11 C HA 0.354 4.814 4.460 -0.000 0.000 0.323 11 C C -1.707 172.603 174.990 -1.133 0.000 1.164 11 C CA -2.170 56.599 59.018 -0.414 0.000 1.565 11 C CB -0.276 27.574 27.740 0.183 0.000 2.124 11 C HN 0.755 nan 8.230 nan 0.000 0.461 12 P HA -0.006 nan 4.420 nan 0.000 0.290 12 P C 0.284 177.096 177.300 -0.813 0.000 1.584 12 P CA 1.102 63.576 63.100 -1.043 0.000 0.813 12 P CB -0.215 31.086 31.700 -0.665 0.000 1.775 13 H N -2.269 116.684 119.070 -0.194 0.000 2.010 13 H HA 0.110 4.666 4.556 -0.000 0.000 0.175 13 H C 1.650 176.962 175.328 -0.027 0.000 0.966 13 H CA 0.185 56.193 56.048 -0.067 0.000 1.080 13 H CB -0.602 29.133 29.762 -0.046 0.000 1.072 13 H HN 0.120 nan 8.280 nan 0.000 0.373 14 C N 1.710 121.076 119.300 0.109 0.000 2.449 14 C HA -0.022 4.438 4.460 -0.000 0.000 0.283 14 C C 1.504 176.554 174.990 0.100 0.000 1.453 14 C CA 0.850 59.917 59.018 0.082 0.000 1.779 14 C CB -1.451 26.327 27.740 0.062 0.000 1.779 14 C HN 0.716 nan 8.230 nan 0.000 0.546 15 N N 0.768 119.550 118.700 0.136 0.000 2.782 15 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 15 N C -0.029 175.651 175.510 0.283 0.000 1.101 15 N CA 1.335 54.536 53.050 0.252 0.000 0.764 15 N CB -0.665 37.908 38.487 0.143 0.000 1.122 15 N HN 0.845 nan 8.380 nan 0.000 0.561 16 E N -0.989 119.390 120.200 0.298 0.000 2.437 16 E HA 0.304 4.654 4.350 -0.000 0.000 0.253 16 E C -1.094 175.726 176.600 0.367 0.000 0.905 16 E CA -0.712 55.846 56.400 0.264 0.000 0.871 16 E CB 0.712 30.502 29.700 0.149 0.000 1.649 16 E HN 0.231 nan 8.360 nan 0.000 0.422 17 H N 0.116 119.279 119.070 0.155 0.000 2.683 17 H HA 0.314 4.870 4.556 -0.000 0.000 0.270 17 H C -1.131 174.239 175.328 0.069 0.000 1.201 17 H CA -0.097 56.038 56.048 0.145 0.000 1.277 17 H CB 0.558 30.384 29.762 0.106 0.000 1.400 17 H HN 0.227 nan 8.280 nan 0.000 0.504 18 Q N 2.170 121.915 119.800 -0.091 0.000 2.337 18 Q HA 0.180 4.520 4.340 -0.000 0.000 0.266 18 Q C -0.438 175.367 176.000 -0.324 0.000 1.023 18 Q CA -0.983 54.726 55.803 -0.157 0.000 0.829 18 Q CB 2.501 31.154 28.738 -0.142 0.000 1.306 18 Q HN 0.627 nan 8.270 nan 0.000 0.449 19 E N 1.585 121.648 120.200 -0.229 0.000 2.529 19 E HA -0.109 4.241 4.350 -0.000 0.000 0.259 19 E C -1.073 175.327 176.600 -0.334 0.000 0.966 19 E CA 0.413 56.686 56.400 -0.211 0.000 0.937 19 E CB 0.399 30.054 29.700 -0.075 0.000 0.923 19 E HN 0.426 nan 8.360 nan 0.000 0.468 20 H N 3.181 122.128 119.070 -0.204 0.000 2.638 20 H HA 0.121 4.677 4.556 -0.000 0.000 0.303 20 H C -0.489 174.901 175.328 0.104 0.000 1.034 20 H CA -0.601 55.405 56.048 -0.070 0.000 1.225 20 H CB 0.885 30.618 29.762 -0.049 0.000 1.394 20 H HN 0.364 nan 8.280 nan 0.000 0.477 21 E N 4.138 124.443 120.200 0.175 0.000 2.220 21 E HA 0.037 4.387 4.350 -0.000 0.000 0.272 21 E C -0.422 176.294 176.600 0.193 0.000 1.099 21 E CA -0.211 56.302 56.400 0.187 0.000 0.907 21 E CB 0.365 30.120 29.700 0.091 0.000 1.022 21 E HN 0.367 nan 8.360 nan 0.000 0.428 22 V N 4.987 125.062 119.914 0.268 0.000 2.521 22 V HA 0.108 4.228 4.120 -0.000 0.000 0.286 22 V C 0.651 176.825 176.094 0.134 0.000 1.034 22 V CA 0.248 62.617 62.300 0.115 0.000 1.045 22 V CB 0.966 32.887 31.823 0.164 0.000 0.974 22 V HN 0.542 nan 8.190 nan 0.000 0.480 23 E N 4.100 124.262 120.200 -0.064 0.000 2.260 23 E HA 0.265 4.615 4.350 -0.000 0.000 0.266 23 E C -0.892 175.601 176.600 -0.177 0.000 0.887 23 E CA -0.832 55.472 56.400 -0.159 0.000 0.777 23 E CB 1.611 31.243 29.700 -0.113 0.000 1.205 23 E HN 0.599 nan 8.360 nan 0.000 0.414 24 K N 3.109 123.343 120.400 -0.278 0.000 2.165 24 K HA 0.118 4.438 4.320 -0.000 0.000 0.270 24 K C -0.035 176.488 176.600 -0.128 0.000 1.091 24 K CA -0.171 56.016 56.287 -0.168 0.000 1.019 24 K CB 0.161 32.543 32.500 -0.197 0.000 1.101 24 K HN 0.282 nan 8.250 nan 0.000 0.397 25 V N 4.190 124.052 119.914 -0.086 0.000 2.583 25 V HA -0.152 3.968 4.120 -0.000 0.000 0.302 25 V C 0.831 176.891 176.094 -0.055 0.000 1.033 25 V CA 0.527 62.789 62.300 -0.062 0.000 1.194 25 V CB -0.438 31.363 31.823 -0.037 0.000 0.879 25 V HN 0.623 nan 8.190 nan 0.000 0.482 26 R N 3.399 123.867 120.500 -0.054 0.000 2.298 26 R HA 0.326 4.666 4.340 -0.000 0.000 0.310 26 R C 0.158 176.439 176.300 -0.031 0.000 1.068 26 R CA -0.250 55.823 56.100 -0.045 0.000 0.957 26 R CB 0.723 30.995 30.300 -0.047 0.000 1.003 26 R HN 0.711 nan 8.270 nan 0.000 0.454 27 S N 1.830 117.514 115.700 -0.026 0.000 2.405 27 S HA 0.151 4.621 4.470 -0.000 0.000 0.291 27 S C 0.514 175.104 174.600 -0.016 0.000 1.137 27 S CA -0.632 57.557 58.200 -0.018 0.000 1.061 27 S CB 1.137 64.328 63.200 -0.015 0.000 1.001 27 S HN 0.735 nan 8.310 nan 0.000 0.507 28 G N 2.394 111.187 108.800 -0.013 0.000 2.527 28 G HA2 0.225 4.185 3.960 -0.000 0.000 0.248 28 G HA3 0.225 4.185 3.960 -0.000 0.000 0.248 28 G C 0.079 174.974 174.900 -0.008 0.000 1.231 28 G CA -0.618 44.475 45.100 -0.011 0.000 0.838 28 G HN 0.661 nan 8.290 nan 0.000 0.570 29 R N 1.127 121.622 120.500 -0.008 0.000 2.643 29 R HA 0.074 4.414 4.340 -0.000 0.000 0.270 29 R C 0.441 176.739 176.300 -0.003 0.000 1.061 29 R CA 0.020 56.116 56.100 -0.006 0.000 1.107 29 R CB 0.356 30.652 30.300 -0.006 0.000 0.999 29 R HN 0.673 nan 8.270 nan 0.000 0.460 30 Q N 0.148 119.947 119.800 -0.001 0.000 2.500 30 Q HA 0.039 4.379 4.340 -0.000 0.000 0.215 30 Q C 1.116 177.117 176.000 0.002 0.000 1.062 30 Q CA 0.440 56.244 55.803 0.002 0.000 0.996 30 Q CB 0.916 29.655 28.738 0.002 0.000 1.239 30 Q HN 0.834 nan 8.270 nan 0.000 0.578 31 T N -4.240 110.317 114.554 0.005 0.000 3.038 31 T HA 0.262 4.612 4.350 -0.000 0.000 0.244 31 T C 1.115 175.818 174.700 0.004 0.000 1.016 31 T CA 0.463 62.566 62.100 0.005 0.000 1.098 31 T CB 0.266 69.140 68.868 0.009 0.000 0.954 31 T HN 0.927 nan 8.240 nan 0.000 0.469 32 G N 1.645 110.448 108.800 0.004 0.000 2.131 32 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.223 32 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.223 32 G C 0.375 175.277 174.900 0.003 0.000 0.990 32 G CA 0.293 45.393 45.100 -0.000 0.000 0.671 32 G HN 0.549 nan 8.290 nan 0.000 0.521 33 M N -0.736 118.872 119.600 0.014 0.000 2.596 33 M HA 0.312 4.792 4.480 -0.000 0.000 0.364 33 M C 0.393 176.719 176.300 0.044 0.000 1.158 33 M CA -0.234 55.080 55.300 0.024 0.000 0.940 33 M CB 0.665 33.279 32.600 0.024 0.000 1.388 33 M HN -0.019 nan 8.290 nan 0.000 0.522 34 K N 0.058 120.481 120.400 0.040 0.000 2.154 34 K HA 0.066 4.386 4.320 -0.000 0.000 0.264 34 K C 0.299 176.951 176.600 0.087 0.000 1.008 34 K CA -0.280 56.051 56.287 0.073 0.000 0.937 34 K CB 0.679 33.209 32.500 0.051 0.000 1.002 34 K HN 0.208 nan 8.250 nan 0.000 0.469 35 W N 3.500 124.811 121.300 0.018 0.000 2.333 35 W HA -0.171 4.489 4.660 0.000 0.000 0.316 35 W C 1.010 177.548 176.519 0.032 0.000 1.215 35 W CA 1.447 58.804 57.345 0.021 0.000 1.278 35 W CB -0.276 29.196 29.460 0.020 0.000 1.154 35 W HN 0.556 nan 8.180 nan 0.000 0.486 36 I N 0.489 120.801 120.570 -0.431 0.000 2.493 36 I HA -0.265 3.905 4.170 -0.000 0.000 0.254 36 I C 2.437 178.363 176.117 -0.319 0.000 1.160 36 I CA 1.727 62.652 61.300 -0.624 0.000 1.445 36 I CB -0.831 36.996 38.000 -0.289 0.000 1.086 36 I HN 0.101 nan 8.210 nan 0.000 0.433 37 D N 2.105 122.404 120.400 -0.169 0.000 2.077 37 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 37 D C 2.254 178.483 176.300 -0.118 0.000 0.989 37 D CA 1.653 55.596 54.000 -0.095 0.000 0.831 37 D CB 0.085 40.859 40.800 -0.044 0.000 0.979 37 D HN 0.414 nan 8.370 nan 0.000 0.449 38 R N 0.585 121.010 120.500 -0.124 0.000 2.189 38 R HA -0.033 4.307 4.340 -0.000 0.000 0.218 38 R C 2.337 178.532 176.300 -0.174 0.000 1.074 38 R CA 0.601 56.633 56.100 -0.113 0.000 0.991 38 R CB -0.452 29.815 30.300 -0.055 0.000 0.883 38 R HN 0.187 nan 8.270 nan 0.000 0.457 39 Q N 2.201 121.818 119.800 -0.305 0.000 2.119 39 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 39 Q C 2.137 177.974 176.000 -0.271 0.000 0.972 39 Q CA 1.430 57.020 55.803 -0.354 0.000 0.847 39 Q CB -0.069 28.198 28.738 -0.785 0.000 0.903 39 Q HN 0.466 nan 8.270 nan 0.000 0.433 40 R N 0.556 120.933 120.500 -0.204 0.000 2.083 40 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 40 R C 1.789 177.820 176.300 -0.449 0.000 1.137 40 R CA 1.917 57.877 56.100 -0.233 0.000 0.951 40 R CB -0.132 30.196 30.300 0.045 0.000 0.851 40 R HN 0.299 nan 8.270 nan 0.000 0.434 41 E N -0.154 119.897 120.200 -0.248 0.000 2.204 41 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 41 E C 2.151 178.624 176.600 -0.212 0.000 0.990 41 E CA 1.079 57.360 56.400 -0.199 0.000 0.821 41 E CB -0.017 29.610 29.700 -0.122 0.000 0.750 41 E HN 0.396 nan 8.360 nan 0.000 0.477 42 R N 0.301 120.668 120.500 -0.221 0.000 2.200 42 R HA 0.037 4.377 4.340 -0.000 0.000 0.208 42 R C 1.324 177.490 176.300 -0.223 0.000 1.033 42 R CA 0.686 56.684 56.100 -0.171 0.000 1.000 42 R CB 0.090 30.324 30.300 -0.109 0.000 0.906 42 R HN 0.080 nan 8.270 nan 0.000 0.462 43 N N -0.057 118.398 118.700 -0.407 0.000 2.405 43 N HA 0.017 4.757 4.740 -0.000 0.000 0.175 43 N C -0.089 175.119 175.510 -0.503 0.000 1.051 43 N CA 0.310 53.057 53.050 -0.505 0.000 0.899 43 N CB 0.324 38.261 38.487 -0.916 0.000 1.000 43 N HN -0.076 nan 8.380 nan 0.000 0.451 44 S N -0.392 115.008 115.700 -0.500 0.000 2.563 44 S HA 0.471 4.941 4.470 -0.000 0.000 0.284 44 S C 0.899 175.401 174.600 -0.163 0.000 1.331 44 S CA 0.252 58.267 58.200 -0.309 0.000 1.047 44 S CB 0.985 64.042 63.200 -0.239 0.000 0.859 44 S HN 0.470 nan 8.310 nan 0.000 0.514 45 G N 0.865 109.606 108.800 -0.100 0.000 2.894 45 G HA2 0.535 4.495 3.960 -0.000 0.000 0.164 45 G HA3 0.535 4.495 3.960 -0.000 0.000 0.164 45 G C -1.353 173.527 174.900 -0.033 0.000 1.180 45 G CA -0.752 44.313 45.100 -0.058 0.000 0.997 45 G HN 0.602 nan 8.290 nan 0.000 0.572 46 I N 1.418 121.977 120.570 -0.019 0.000 2.354 46 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 46 I C 1.104 177.220 176.117 -0.001 0.000 0.989 46 I CA 0.643 61.937 61.300 -0.010 0.000 1.188 46 I CB 1.241 39.236 38.000 -0.009 0.000 1.342 46 I HN 1.193 nan 8.210 nan 0.000 0.457 47 G N 6.230 115.031 108.800 0.002 0.000 3.031 47 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.289 47 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.289 47 G C -0.046 174.863 174.900 0.016 0.000 1.393 47 G CA 0.105 45.209 45.100 0.008 0.000 1.010 47 G HN 0.634 nan 8.290 nan 0.000 0.579 48 N N 1.308 120.021 118.700 0.022 0.000 2.487 48 N HA 0.566 5.306 4.740 -0.000 0.000 0.292 48 N C 0.013 175.557 175.510 0.056 0.000 1.108 48 N CA 0.082 53.154 53.050 0.036 0.000 0.956 48 N CB 1.549 40.055 38.487 0.032 0.000 1.176 48 N HN 0.337 nan 8.380 nan 0.000 0.484 49 D N 1.621 122.078 120.400 0.095 0.000 2.469 49 D HA 0.219 4.859 4.640 -0.000 0.000 0.213 49 D C 0.929 177.397 176.300 0.280 0.000 1.135 49 D CA 0.606 54.713 54.000 0.179 0.000 0.834 49 D CB 0.291 41.219 40.800 0.212 0.000 1.009 49 D HN 0.790 nan 8.370 nan 0.000 0.507 50 G N 2.647 111.527 108.800 0.133 0.000 2.559 50 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.282 50 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.282 50 G C 1.159 176.038 174.900 -0.034 0.000 1.177 50 G CA 0.652 45.789 45.100 0.062 0.000 0.960 50 G HN 0.364 nan 8.290 nan 0.000 0.540 51 K N 0.605 120.884 120.400 -0.203 0.000 2.147 51 K HA 0.122 4.442 4.320 -0.000 0.000 0.205 51 K C 1.993 178.348 176.600 -0.409 0.000 1.049 51 K CA 2.069 58.126 56.287 -0.383 0.000 0.936 51 K CB -0.286 31.860 32.500 -0.590 0.000 0.722 51 K HN 0.455 nan 8.250 nan 0.000 0.446 52 F N 1.873 121.806 119.950 -0.029 0.000 2.716 52 F HA 0.136 4.663 4.527 -0.000 0.000 0.301 52 F C 0.916 176.702 175.800 -0.025 0.000 1.210 52 F CA -0.152 57.829 58.000 -0.033 0.000 1.422 52 F CB 0.283 39.259 39.000 -0.039 0.000 1.073 52 F HN -0.016 nan 8.300 nan 0.000 0.525 53 S N -1.486 114.248 115.700 0.057 0.000 2.733 53 S HA 0.138 4.608 4.470 -0.000 0.000 0.247 53 S C 0.598 175.200 174.600 0.003 0.000 1.043 53 S CA -0.511 57.713 58.200 0.040 0.000 1.066 53 S CB 0.367 63.591 63.200 0.040 0.000 1.045 53 S HN 0.157 nan 8.310 nan 0.000 0.586 54 K N 2.116 122.500 120.400 -0.026 0.000 2.168 54 K HA 0.418 4.738 4.320 -0.000 0.000 0.258 54 K C 0.149 176.736 176.600 -0.022 0.000 1.010 54 K CA -0.371 55.895 56.287 -0.035 0.000 0.929 54 K CB 0.752 33.213 32.500 -0.064 0.000 0.998 54 K HN 0.124 nan 8.250 nan 0.000 0.479 55 V N -0.889 119.013 119.914 -0.020 0.000 2.973 55 V HA 0.438 4.558 4.120 -0.000 0.000 0.314 55 V C -2.196 173.887 176.094 -0.017 0.000 1.066 55 V CA -2.041 60.250 62.300 -0.014 0.000 1.021 55 V CB 0.257 32.074 31.823 -0.010 0.000 1.076 55 V HN 0.615 nan 8.190 nan 0.000 0.462 56 P HA 0.331 nan 4.420 nan 0.000 0.266 56 P C 0.553 177.845 177.300 -0.013 0.000 1.195 56 P CA 0.571 63.663 63.100 -0.013 0.000 0.768 56 P CB 0.280 31.974 31.700 -0.009 0.000 0.838 57 G N 0.987 109.778 108.800 -0.015 0.000 2.479 57 G HA2 0.457 4.417 3.960 -0.000 0.000 0.275 57 G HA3 0.457 4.417 3.960 -0.000 0.000 0.275 57 G C 0.231 175.125 174.900 -0.009 0.000 1.421 57 G CA 0.018 45.110 45.100 -0.013 0.000 1.059 57 G HN 0.688 nan 8.290 nan 0.000 0.535 58 G N -2.080 106.715 108.800 -0.008 0.000 3.251 58 G HA2 0.597 4.557 3.960 -0.000 0.000 0.248 58 G HA3 0.597 4.557 3.960 -0.000 0.000 0.248 58 G C -1.468 173.430 174.900 -0.004 0.000 1.320 58 G CA -0.513 44.584 45.100 -0.005 0.000 0.982 58 G HN 0.492 nan 8.290 nan 0.000 0.575 59 D N -0.606 119.793 120.400 -0.002 0.000 2.523 59 D HA 0.503 5.143 4.640 -0.000 0.000 0.236 59 D C -0.819 175.482 176.300 0.002 0.000 1.094 59 D CA -0.492 53.508 54.000 0.000 0.000 0.942 59 D CB 2.793 43.594 40.800 0.002 0.000 1.447 59 D HN 0.158 nan 8.370 nan 0.000 0.479 60 K N 0.825 121.227 120.400 0.004 0.000 2.166 60 K HA 0.392 4.712 4.320 -0.000 0.000 0.245 60 K C -1.962 174.644 176.600 0.010 0.000 0.967 60 K CA -1.948 54.343 56.287 0.006 0.000 0.863 60 K CB 0.764 33.268 32.500 0.007 0.000 1.107 60 K HN -0.007 nan 8.250 nan 0.000 0.436 61 P HA -0.064 nan 4.420 nan 0.000 0.247 61 P C -0.614 176.699 177.300 0.020 0.000 1.215 61 P CA 0.723 63.832 63.100 0.015 0.000 0.752 61 P CB 0.065 31.774 31.700 0.015 0.000 0.927 62 T N -1.501 113.065 114.554 0.020 0.000 2.672 62 T HA 0.239 4.589 4.350 -0.000 0.000 0.302 62 T C -2.155 172.557 174.700 0.020 0.000 1.863 62 T CA -0.821 61.295 62.100 0.027 0.000 0.979 62 T CB 0.801 69.693 68.868 0.040 0.000 1.905 62 T HN -0.248 nan 8.240 nan 0.000 0.507 63 K N 2.603 123.016 120.400 0.022 0.000 2.507 63 K HA 0.449 4.769 4.320 -0.000 0.000 0.252 63 K C 0.473 177.068 176.600 -0.009 0.000 0.943 63 K CA -0.795 55.495 56.287 0.004 0.000 0.808 63 K CB 2.172 34.673 32.500 0.002 0.000 1.142 63 K HN 0.596 nan 8.250 nan 0.000 0.426 64 K N 1.046 121.421 120.400 -0.042 0.000 2.360 64 K HA -0.047 4.273 4.320 -0.000 0.000 0.218 64 K C 0.124 176.576 176.600 -0.246 0.000 0.774 64 K CA 1.472 57.684 56.287 -0.124 0.000 0.949 64 K CB -0.022 32.398 32.500 -0.134 0.000 0.598 64 K HN 0.730 nan 8.250 nan 0.000 0.870 65 T N -0.002 114.357 114.554 -0.325 0.000 3.548 65 T HA 0.082 4.432 4.350 -0.000 0.000 0.329 65 T C -1.400 173.177 174.700 -0.204 0.000 0.960 65 T CA -0.864 61.025 62.100 -0.352 0.000 1.041 65 T CB 1.426 69.813 68.868 -0.802 0.000 1.065 65 T HN 0.264 nan 8.240 nan 0.000 0.459 66 D N 3.644 123.980 120.400 -0.106 0.000 2.741 66 D HA 0.277 4.917 4.640 -0.000 0.000 0.233 66 D C -0.323 175.946 176.300 -0.052 0.000 1.160 66 D CA -0.465 53.499 54.000 -0.059 0.000 1.003 66 D CB -0.317 40.457 40.800 -0.043 0.000 1.064 66 D HN 0.531 nan 8.370 nan 0.000 0.503 67 L N 1.870 123.062 121.223 -0.050 0.000 2.282 67 L HA 0.390 4.730 4.340 -0.000 0.000 0.288 67 L C 0.717 177.549 176.870 -0.063 0.000 1.033 67 L CA -0.727 54.032 54.840 -0.134 0.000 0.807 67 L CB 1.455 43.287 42.059 -0.379 0.000 1.209 67 L HN -0.079 nan 8.230 nan 0.000 0.423 68 K N 3.443 123.773 120.400 -0.115 0.000 2.296 68 K HA 0.256 4.576 4.320 -0.000 0.000 0.257 68 K C -1.090 175.470 176.600 -0.066 0.000 1.088 68 K CA -0.569 55.707 56.287 -0.019 0.000 0.980 68 K CB 0.328 32.811 32.500 -0.027 0.000 1.430 68 K HN 0.345 nan 8.250 nan 0.000 0.441 69 Y N 3.502 123.702 120.300 -0.168 0.000 2.603 69 Y HA 0.090 4.640 4.550 0.000 0.000 0.341 69 Y C 0.478 176.343 175.900 -0.059 0.000 1.272 69 Y CA -0.415 57.548 58.100 -0.229 0.000 1.891 69 Y CB -0.201 37.700 38.460 -0.932 0.000 1.910 69 Y HN 0.132 nan 8.280 nan 0.000 0.432 70 R N 0.541 121.115 120.500 0.124 0.000 2.438 70 R HA 0.181 4.521 4.340 -0.000 0.000 0.287 70 R C 0.291 176.638 176.300 0.078 0.000 1.077 70 R CA -0.279 55.882 56.100 0.102 0.000 1.034 70 R CB 0.957 31.274 30.300 0.028 0.000 0.993 70 R HN 0.577 nan 8.270 nan 0.000 0.459 71 C N 1.517 120.811 119.300 -0.010 0.000 2.638 71 C HA 0.543 5.003 4.460 -0.000 0.000 0.348 71 C C 1.964 176.865 174.990 -0.147 0.000 1.860 71 C CA 0.082 58.946 59.018 -0.256 0.000 1.955 71 C CB 0.648 28.175 27.740 -0.355 0.000 1.922 71 C HN 0.917 nan 8.230 nan 0.000 0.519 72 G N -0.884 107.819 108.800 -0.162 0.000 2.651 72 G HA2 0.076 4.036 3.960 -0.000 0.000 0.226 72 G HA3 0.076 4.036 3.960 -0.000 0.000 0.226 72 G C 1.268 176.126 174.900 -0.069 0.000 1.542 72 G CA 0.740 45.785 45.100 -0.092 0.000 0.868 72 G HN 0.827 nan 8.290 nan 0.000 0.588 73 E N -0.529 119.634 120.200 -0.062 0.000 2.072 73 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 73 E C 2.407 178.981 176.600 -0.042 0.000 0.985 73 E CA 1.330 57.706 56.400 -0.040 0.000 0.801 73 E CB -0.248 29.436 29.700 -0.027 0.000 0.750 73 E HN 0.332 nan 8.360 nan 0.000 0.452 74 C N -0.711 118.557 119.300 -0.053 0.000 2.476 74 C HA 0.132 4.592 4.460 -0.000 0.000 0.278 74 C C 2.273 177.216 174.990 -0.079 0.000 1.274 74 C CA 1.539 60.530 59.018 -0.045 0.000 1.713 74 C CB -1.210 26.523 27.740 -0.012 0.000 2.039 74 C HN 0.808 nan 8.230 nan 0.000 0.484 75 G N 0.439 109.186 108.800 -0.088 0.000 2.435 75 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.245 75 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.245 75 G C 0.242 175.093 174.900 -0.082 0.000 1.073 75 G CA 0.734 45.786 45.100 -0.080 0.000 0.638 75 G HN 0.672 nan 8.290 nan 0.000 0.521 76 K N 1.623 121.924 120.400 -0.164 0.000 2.489 76 K HA 0.540 4.859 4.320 -0.000 0.000 0.278 76 K C 0.748 177.335 176.600 -0.021 0.000 1.000 76 K CA 0.414 56.525 56.287 -0.293 0.000 1.012 76 K CB 0.922 32.852 32.500 -0.949 0.000 0.903 76 K HN 0.692 nan 8.250 nan 0.000 0.485 77 A N 2.737 125.587 122.820 0.049 0.000 2.247 77 A HA 0.407 4.727 4.320 -0.000 0.000 0.313 77 A C -0.690 177.059 177.584 0.275 0.000 1.109 77 A CA -0.664 51.478 52.037 0.174 0.000 0.890 77 A CB 0.476 19.525 19.000 0.082 0.000 1.239 77 A HN 0.953 nan 8.150 nan 0.000 0.506 78 H N 0.240 119.432 119.070 0.203 0.000 2.974 78 H HA 0.330 4.886 4.556 -0.000 0.000 0.285 78 H C -1.629 173.764 175.328 0.109 0.000 1.227 78 H CA -0.706 55.386 56.048 0.073 0.000 1.569 78 H CB -0.672 29.021 29.762 -0.114 0.000 1.648 78 H HN 0.464 nan 8.280 nan 0.000 0.521 79 L N 3.172 124.493 121.223 0.164 0.000 2.704 79 L HA 0.176 4.516 4.340 -0.000 0.000 0.279 79 L C 0.870 177.809 176.870 0.115 0.000 1.147 79 L CA 0.331 55.269 54.840 0.163 0.000 0.994 79 L CB -0.362 41.753 42.059 0.093 0.000 1.332 79 L HN 0.339 nan 8.230 nan 0.000 0.471 80 R N 1.986 122.567 120.500 0.134 0.000 2.560 80 R HA 0.170 4.510 4.340 -0.000 0.000 0.270 80 R C 0.230 176.532 176.300 0.004 0.000 1.074 80 R CA -0.673 55.430 56.100 0.006 0.000 1.140 80 R CB 0.988 31.182 30.300 -0.176 0.000 1.073 80 R HN 0.508 nan 8.270 nan 0.000 0.527 81 E N 1.142 121.335 120.200 -0.012 0.000 2.029 81 E HA 0.063 4.413 4.350 -0.000 0.000 0.276 81 E C 0.202 176.766 176.600 -0.060 0.000 1.163 81 E CA -0.354 56.032 56.400 -0.023 0.000 0.909 81 E CB 0.583 30.288 29.700 0.008 0.000 1.046 81 E HN 0.710 nan 8.360 nan 0.000 0.406 82 G N 4.078 112.750 108.800 -0.214 0.000 2.608 82 G HA2 0.131 4.091 3.960 -0.000 0.000 0.212 82 G HA3 0.131 4.091 3.960 -0.000 0.000 0.212 82 G C -0.872 173.896 174.900 -0.220 0.000 1.572 82 G CA -0.083 44.677 45.100 -0.567 0.000 1.064 82 G HN 0.688 nan 8.290 nan 0.000 0.556 83 W N -2.471 118.856 121.300 0.045 0.000 3.259 83 W HA 0.656 5.316 4.660 -0.000 0.000 0.331 83 W C -0.298 176.234 176.519 0.022 0.000 1.144 83 W CA -1.546 55.815 57.345 0.025 0.000 1.227 83 W CB 0.900 30.367 29.460 0.013 0.000 1.371 83 W HN 0.249 nan 8.180 nan 0.000 0.491 84 R N 2.654 123.250 120.500 0.159 0.000 3.072 84 R HA 0.273 4.613 4.340 -0.000 0.000 0.220 84 R C 0.274 176.671 176.300 0.162 0.000 1.627 84 R CA 0.268 56.429 56.100 0.102 0.000 1.079 84 R CB -0.425 29.920 30.300 0.076 0.000 1.217 84 R HN 0.531 nan 8.270 nan 0.000 0.615 85 A N 1.188 124.125 122.820 0.195 0.000 2.302 85 A HA 0.317 4.637 4.320 -0.000 0.000 0.295 85 A C 1.402 179.064 177.584 0.130 0.000 1.235 85 A CA -0.332 51.851 52.037 0.244 0.000 0.876 85 A CB 0.968 20.201 19.000 0.389 0.000 1.133 85 A HN 0.716 nan 8.150 nan 0.000 0.533 86 G N 1.415 110.277 108.800 0.103 0.000 2.448 86 G HA2 0.136 4.096 3.960 -0.000 0.000 0.218 86 G HA3 0.136 4.096 3.960 -0.000 0.000 0.218 86 G C 0.840 175.782 174.900 0.070 0.000 1.135 86 G CA 0.555 45.696 45.100 0.068 0.000 0.784 86 G HN 0.760 nan 8.290 nan 0.000 0.543 87 R N -1.813 118.739 120.500 0.086 0.000 2.712 87 R HA 0.600 4.940 4.340 -0.000 0.000 0.272 87 R C -2.396 173.967 176.300 0.104 0.000 1.032 87 R CA -0.659 55.493 56.100 0.085 0.000 0.874 87 R CB 1.168 31.502 30.300 0.056 0.000 1.256 87 R HN 0.101 nan 8.270 nan 0.000 0.468 88 L N 0.798 122.088 121.223 0.113 0.000 2.671 88 L HA 0.469 4.809 4.340 -0.000 0.000 0.259 88 L C -1.702 175.234 176.870 0.111 0.000 1.021 88 L CA -0.301 54.596 54.840 0.095 0.000 0.871 88 L CB 2.559 44.716 42.059 0.163 0.000 1.472 88 L HN 0.709 nan 8.230 nan 0.000 0.410 89 E N 1.533 121.755 120.200 0.037 0.000 2.317 89 E HA 0.394 4.744 4.350 -0.000 0.000 0.270 89 E C -1.613 175.019 176.600 0.054 0.000 0.899 89 E CA -0.266 56.199 56.400 0.109 0.000 0.814 89 E CB 1.193 30.925 29.700 0.053 0.000 1.296 89 E HN 0.189 nan 8.360 nan 0.000 0.404 90 F N 2.714 122.667 119.950 0.004 0.000 2.494 90 F HA 0.093 4.620 4.527 -0.000 0.000 0.351 90 F C 0.870 176.672 175.800 0.004 0.000 1.205 90 F CA -0.259 57.742 58.000 0.002 0.000 1.125 90 F CB 0.171 39.172 39.000 0.002 0.000 1.268 90 F HN 0.262 nan 8.300 nan 0.000 0.593 91 Q N 4.207 124.057 119.800 0.083 0.000 2.255 91 Q HA 0.102 4.442 4.340 -0.000 0.000 0.280 91 Q C 0.242 176.290 176.000 0.080 0.000 1.068 91 Q CA 0.204 56.042 55.803 0.059 0.000 0.911 91 Q CB 0.485 29.227 28.738 0.007 0.000 1.157 91 Q HN 0.630 nan 8.270 nan 0.000 0.380 92 E N 0.000 120.242 120.200 0.070 0.000 2.725 92 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 92 E CA 0.000 56.438 56.400 0.063 0.000 0.976 92 E CB 0.000 29.733 29.700 0.055 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440