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 2q5z_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMKLSELQSH IKEFDYAPEQ SEHYFFKLIE EVGELSESIR KGKSGQPTLD DATA SEQUENCE ELKGSVAEEL YDVLYYVCAL ANIHGVNLEK TRELKEVLNK VKY 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.331 175.328 0.006 0.000 0.993 0 H CA 0.000 56.050 56.048 0.004 0.000 1.023 0 H CB 0.000 29.766 29.762 0.007 0.000 1.292 1 M N 2.523 122.205 119.600 0.137 0.000 2.245 1 M HA 0.161 4.641 4.480 0.000 0.000 0.344 1 M C -0.110 176.229 176.300 0.065 0.000 1.170 1 M CA 0.331 55.677 55.300 0.076 0.000 1.135 1 M CB 0.331 32.968 32.600 0.063 0.000 1.574 1 M HN 0.427 nan 8.290 nan 0.000 0.452 2 K N 2.680 123.107 120.400 0.045 0.000 2.126 2 K HA 0.096 4.416 4.320 0.000 0.000 0.257 2 K C 0.653 177.270 176.600 0.027 0.000 1.007 2 K CA -0.682 55.625 56.287 0.033 0.000 0.928 2 K CB 0.832 33.343 32.500 0.020 0.000 1.013 2 K HN 0.570 nan 8.250 nan 0.000 0.473 3 L N 2.244 123.478 121.223 0.018 0.000 2.083 3 L HA -0.194 4.146 4.340 0.000 0.000 0.209 3 L C 2.122 178.988 176.870 -0.005 0.000 1.083 3 L CA 1.955 56.801 54.840 0.009 0.000 0.752 3 L CB -0.703 41.357 42.059 0.002 0.000 0.899 3 L HN 0.843 nan 8.230 nan 0.000 0.433 4 S N -1.560 114.135 115.700 -0.008 0.000 2.402 4 S HA -0.183 4.287 4.470 0.000 0.000 0.229 4 S C 1.754 176.345 174.600 -0.015 0.000 1.021 4 S CA 1.147 59.335 58.200 -0.020 0.000 0.974 4 S CB -0.620 62.569 63.200 -0.019 0.000 0.800 4 S HN 0.634 nan 8.310 nan 0.000 0.484 5 E N 0.711 120.913 120.200 0.003 0.000 2.107 5 E HA -0.011 4.339 4.350 0.000 0.000 0.191 5 E C 1.985 178.613 176.600 0.046 0.000 0.982 5 E CA 0.937 57.347 56.400 0.017 0.000 0.809 5 E CB -0.267 29.443 29.700 0.017 0.000 0.756 5 E HN 0.418 nan 8.360 nan 0.000 0.459 6 L N 1.373 122.623 121.223 0.045 0.000 2.027 6 L HA -0.195 4.145 4.340 0.000 0.000 0.206 6 L C 2.171 179.037 176.870 -0.007 0.000 1.074 6 L CA 1.794 56.676 54.840 0.071 0.000 0.745 6 L CB -0.435 41.665 42.059 0.068 0.000 0.898 6 L HN 0.057 nan 8.230 nan 0.000 0.433 7 Q N -0.721 119.043 119.800 -0.060 0.000 2.077 7 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 7 Q C 2.308 178.217 176.000 -0.150 0.000 0.989 7 Q CA 2.497 58.223 55.803 -0.129 0.000 0.853 7 Q CB -0.295 28.378 28.738 -0.107 0.000 0.907 7 Q HN 0.762 nan 8.270 nan 0.000 0.418 8 S N -0.955 114.695 115.700 -0.084 0.000 2.436 8 S HA -0.150 4.320 4.470 0.000 0.000 0.228 8 S C 1.764 176.344 174.600 -0.034 0.000 1.014 8 S CA 0.680 58.827 58.200 -0.090 0.000 0.950 8 S CB -0.354 62.811 63.200 -0.058 0.000 0.784 8 S HN 0.470 nan 8.310 nan 0.000 0.504 9 H N 1.410 120.438 119.070 -0.070 0.000 2.293 9 H HA -0.001 4.555 4.556 0.000 0.000 0.300 9 H C 2.027 177.267 175.328 -0.148 0.000 1.082 9 H CA 1.876 57.930 56.048 0.010 0.000 1.308 9 H CB -0.217 29.616 29.762 0.118 0.000 1.375 9 H HN 0.430 nan 8.280 nan 0.000 0.495 10 I N 0.931 121.250 120.570 -0.419 0.000 2.194 10 I HA -0.308 3.862 4.170 0.000 0.000 0.246 10 I C 2.745 178.377 176.117 -0.808 0.000 1.093 10 I CA 1.545 62.272 61.300 -0.955 0.000 1.355 10 I CB -0.340 37.198 38.000 -0.770 0.000 1.046 10 I HN 0.259 nan 8.210 nan 0.000 0.413 11 K N 1.081 121.208 120.400 -0.456 0.000 2.147 11 K HA -0.251 4.069 4.320 0.000 0.000 0.205 11 K C 2.046 178.493 176.600 -0.255 0.000 1.049 11 K CA 1.554 57.625 56.287 -0.361 0.000 0.936 11 K CB -0.037 32.214 32.500 -0.415 0.000 0.722 11 K HN 0.282 nan 8.250 nan 0.000 0.446 12 E N -0.482 119.588 120.200 -0.217 0.000 2.077 12 E HA -0.189 4.161 4.350 0.000 0.000 0.193 12 E C 1.405 178.028 176.600 0.038 0.000 0.989 12 E CA 1.598 57.972 56.400 -0.044 0.000 0.800 12 E CB -0.036 29.711 29.700 0.079 0.000 0.746 12 E HN 0.515 nan 8.360 nan 0.000 0.452 13 F N -1.642 118.291 119.950 -0.029 0.000 2.706 13 F HA 0.384 4.911 4.527 -0.000 0.000 0.308 13 F C -0.055 175.793 175.800 0.081 0.000 1.095 13 F CA -0.606 57.402 58.000 0.013 0.000 1.244 13 F CB 0.616 39.598 39.000 -0.030 0.000 1.063 13 F HN -0.241 nan 8.300 nan 0.000 0.582 14 D N 0.479 120.751 120.400 -0.214 0.000 2.472 14 D HA 0.164 4.804 4.640 0.000 0.000 0.248 14 D C -2.018 174.374 176.300 0.152 0.000 1.271 14 D CA -0.164 53.867 54.000 0.051 0.000 0.888 14 D CB 0.252 41.123 40.800 0.119 0.000 1.337 14 D HN 0.213 nan 8.370 nan 0.000 0.526 15 Y N 1.776 122.097 120.300 0.035 0.000 2.359 15 Y HA 0.578 5.128 4.550 0.000 0.000 0.336 15 Y C -1.649 174.287 175.900 0.061 0.000 1.098 15 Y CA -0.898 57.197 58.100 -0.009 0.000 1.272 15 Y CB 1.199 39.598 38.460 -0.103 0.000 1.112 15 Y HN 0.278 nan 8.280 nan 0.000 0.481 16 A N 8.391 131.115 122.820 -0.159 0.000 2.664 16 A HA 0.487 4.807 4.320 0.000 0.000 0.338 16 A C -2.238 175.189 177.584 -0.260 0.000 1.280 16 A CA -1.490 50.440 52.037 -0.177 0.000 0.809 16 A CB 0.431 19.415 19.000 -0.026 0.000 1.114 16 A HN 0.514 nan 8.150 nan 0.000 0.479 17 P HA -0.189 nan 4.420 nan 0.000 0.219 17 P C 0.590 177.779 177.300 -0.184 0.000 1.146 17 P CA 1.403 64.242 63.100 -0.436 0.000 0.808 17 P CB 0.265 31.702 31.700 -0.437 0.000 0.779 18 E N -0.204 119.920 120.200 -0.126 0.000 2.478 18 E HA -0.093 4.257 4.350 0.000 0.000 0.198 18 E C 0.916 177.509 176.600 -0.012 0.000 1.046 18 E CA 0.661 57.027 56.400 -0.057 0.000 0.870 18 E CB -0.825 28.849 29.700 -0.044 0.000 0.818 18 E HN 0.419 nan 8.360 nan 0.000 0.527 19 Q N 0.282 120.092 119.800 0.017 0.000 2.470 19 Q HA 0.225 4.565 4.340 0.000 0.000 0.389 19 Q C 0.394 176.533 176.000 0.231 0.000 0.888 19 Q CA 0.047 55.906 55.803 0.093 0.000 1.106 19 Q CB 0.995 29.754 28.738 0.035 0.000 1.368 19 Q HN 0.298 nan 8.270 nan 0.000 0.403 20 S N -0.393 115.399 115.700 0.152 0.000 2.370 20 S HA -0.248 4.222 4.470 0.000 0.000 0.226 20 S C 1.392 176.162 174.600 0.282 0.000 1.033 20 S CA 1.427 59.737 58.200 0.183 0.000 1.011 20 S CB -0.013 63.167 63.200 -0.033 0.000 0.852 20 S HN 0.393 nan 8.310 nan 0.000 0.457 21 E N 1.082 121.383 120.200 0.169 0.000 2.085 21 E HA -0.145 4.205 4.350 0.000 0.000 0.194 21 E C 1.838 178.510 176.600 0.119 0.000 0.994 21 E CA 1.398 57.831 56.400 0.055 0.000 0.801 21 E CB -0.738 28.960 29.700 -0.002 0.000 0.743 21 E HN 0.906 nan 8.360 nan 0.000 0.453 22 H N -0.537 118.636 119.070 0.172 0.000 2.325 22 H HA -0.256 4.300 4.556 0.000 0.000 0.293 22 H C 1.451 176.766 175.328 -0.021 0.000 1.106 22 H CA 2.057 58.168 56.048 0.105 0.000 1.247 22 H CB -0.301 29.381 29.762 -0.134 0.000 1.359 22 H HN 0.276 nan 8.280 nan 0.000 0.488 23 Y N -1.570 118.833 120.300 0.172 0.000 2.373 23 Y HA -0.072 4.478 4.550 -0.000 0.000 0.293 23 Y C 2.237 178.150 175.900 0.021 0.000 1.129 23 Y CA 0.915 59.094 58.100 0.131 0.000 1.226 23 Y CB -0.340 38.314 38.460 0.324 0.000 1.000 23 Y HN 0.301 nan 8.280 nan 0.000 0.549 24 F N -0.752 119.222 119.950 0.040 0.000 2.187 24 F HA -0.114 4.413 4.527 -0.000 0.000 0.295 24 F C 1.711 177.414 175.800 -0.161 0.000 1.091 24 F CA 0.893 58.846 58.000 -0.078 0.000 1.308 24 F CB -0.603 38.315 39.000 -0.137 0.000 1.030 24 F HN -0.075 nan 8.300 nan 0.000 0.487 25 F N 1.146 120.983 119.950 -0.189 0.000 2.095 25 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 25 F C 2.362 177.887 175.800 -0.458 0.000 1.104 25 F CA 1.450 59.267 58.000 -0.305 0.000 1.232 25 F CB -0.998 37.878 39.000 -0.206 0.000 0.987 25 F HN -0.151 nan 8.300 nan 0.000 0.475 26 K N 0.073 120.218 120.400 -0.426 0.000 2.057 26 K HA -0.152 4.168 4.320 0.000 0.000 0.207 26 K C 2.175 178.352 176.600 -0.705 0.000 1.049 26 K CA 0.917 56.740 56.287 -0.773 0.000 0.931 26 K CB -1.194 30.404 32.500 -1.502 0.000 0.714 26 K HN 0.254 nan 8.250 nan 0.000 0.440 27 L N 1.544 122.439 121.223 -0.546 0.000 2.013 27 L HA -0.192 4.148 4.340 0.000 0.000 0.212 27 L C 2.012 178.722 176.870 -0.268 0.000 1.073 27 L CA 1.547 56.228 54.840 -0.265 0.000 0.753 27 L CB -0.422 41.544 42.059 -0.155 0.000 0.890 27 L HN 0.022 nan 8.230 nan 0.000 0.432 28 I N -0.229 120.106 120.570 -0.392 0.000 2.226 28 I HA -0.248 3.922 4.170 0.000 0.000 0.245 28 I C 2.501 178.515 176.117 -0.171 0.000 1.100 28 I CA 1.288 62.416 61.300 -0.287 0.000 1.374 28 I CB -1.544 36.258 38.000 -0.331 0.000 1.057 28 I HN 0.429 nan 8.210 nan 0.000 0.413 29 E N 0.666 120.758 120.200 -0.180 0.000 2.070 29 E HA -0.232 4.118 4.350 0.000 0.000 0.197 29 E C 2.014 178.560 176.600 -0.091 0.000 1.004 29 E CA 1.272 57.593 56.400 -0.132 0.000 0.805 29 E CB -0.045 29.557 29.700 -0.162 0.000 0.744 29 E HN 0.474 nan 8.360 nan 0.000 0.451 30 E N 0.381 120.527 120.200 -0.090 0.000 2.152 30 E HA -0.101 4.249 4.350 0.000 0.000 0.192 30 E C 2.328 178.924 176.600 -0.008 0.000 0.983 30 E CA 0.493 56.886 56.400 -0.012 0.000 0.818 30 E CB -0.237 29.505 29.700 0.070 0.000 0.758 30 E HN 0.128 nan 8.360 nan 0.000 0.467 31 V N 1.174 121.068 119.914 -0.033 0.000 2.407 31 V HA -0.190 3.930 4.120 0.000 0.000 0.248 31 V C 2.364 178.444 176.094 -0.023 0.000 1.055 31 V CA 1.997 64.281 62.300 -0.025 0.000 1.049 31 V CB -1.051 30.745 31.823 -0.044 0.000 0.662 31 V HN 0.327 nan 8.190 nan 0.000 0.455 32 G N -0.491 108.287 108.800 -0.036 0.000 2.421 32 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 32 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 32 G C 1.441 176.331 174.900 -0.016 0.000 1.171 32 G CA 0.869 45.952 45.100 -0.028 0.000 0.775 32 G HN 0.561 nan 8.290 nan 0.000 0.543 33 E N -0.181 120.010 120.200 -0.014 0.000 2.085 33 E HA -0.149 4.201 4.350 0.000 0.000 0.194 33 E C 2.399 179.004 176.600 0.008 0.000 0.994 33 E CA 0.908 57.307 56.400 -0.002 0.000 0.801 33 E CB -0.223 29.480 29.700 0.003 0.000 0.743 33 E HN 0.337 nan 8.360 nan 0.000 0.453 34 L N 0.992 122.222 121.223 0.012 0.000 2.012 34 L HA -0.216 4.124 4.340 0.000 0.000 0.210 34 L C 2.409 179.286 176.870 0.011 0.000 1.073 34 L CA 2.031 56.881 54.840 0.018 0.000 0.748 34 L CB -0.838 41.233 42.059 0.021 0.000 0.891 34 L HN -0.016 nan 8.230 nan 0.000 0.431 35 S N -0.927 114.776 115.700 0.005 0.000 2.370 35 S HA -0.302 4.168 4.470 0.000 0.000 0.226 35 S C 2.079 176.681 174.600 0.003 0.000 1.033 35 S CA 1.670 59.872 58.200 0.003 0.000 1.011 35 S CB -0.467 62.731 63.200 -0.002 0.000 0.852 35 S HN 0.685 nan 8.310 nan 0.000 0.457 36 E N 0.401 120.603 120.200 0.002 0.000 2.051 36 E HA -0.154 4.196 4.350 0.000 0.000 0.192 36 E C 2.129 178.733 176.600 0.005 0.000 0.991 36 E CA 1.683 58.084 56.400 0.002 0.000 0.799 36 E CB -0.355 29.345 29.700 -0.000 0.000 0.748 36 E HN 0.731 nan 8.360 nan 0.000 0.449 37 S N 0.313 116.018 115.700 0.009 0.000 2.383 37 S HA -0.136 4.334 4.470 0.000 0.000 0.227 37 S C 2.078 176.685 174.600 0.011 0.000 1.026 37 S CA 1.093 59.300 58.200 0.012 0.000 0.981 37 S CB -0.522 62.688 63.200 0.018 0.000 0.818 37 S HN 0.344 nan 8.310 nan 0.000 0.472 38 I N 1.720 122.297 120.570 0.011 0.000 2.252 38 I HA -0.100 4.070 4.170 0.000 0.000 0.245 38 I C 3.013 179.134 176.117 0.008 0.000 1.102 38 I CA 1.335 62.642 61.300 0.011 0.000 1.385 38 I CB -0.357 37.649 38.000 0.011 0.000 1.064 38 I HN 0.295 nan 8.210 nan 0.000 0.414 39 R N 1.774 122.278 120.500 0.006 0.000 2.103 39 R HA -0.205 4.135 4.340 0.000 0.000 0.242 39 R C 1.866 178.169 176.300 0.004 0.000 1.142 39 R CA 1.713 57.816 56.100 0.004 0.000 0.960 39 R CB -0.064 30.238 30.300 0.003 0.000 0.858 39 R HN 0.259 nan 8.270 nan 0.000 0.439 40 K N -0.851 119.552 120.400 0.005 0.000 2.487 40 K HA 0.090 4.410 4.320 0.000 0.000 0.192 40 K C 0.542 177.145 176.600 0.005 0.000 1.027 40 K CA 0.513 56.803 56.287 0.004 0.000 1.054 40 K CB 0.509 33.011 32.500 0.004 0.000 0.824 40 K HN 0.512 nan 8.250 nan 0.000 0.510 41 G N 2.509 111.313 108.800 0.006 0.000 2.249 41 G HA2 -0.310 3.650 3.960 0.000 0.000 0.273 41 G HA3 -0.310 3.650 3.960 0.000 0.000 0.273 41 G C -0.194 174.711 174.900 0.008 0.000 1.036 41 G CA 0.148 45.252 45.100 0.007 0.000 0.824 41 G HN 0.325 nan 8.290 nan 0.000 0.504 42 K N 1.027 121.432 120.400 0.009 0.000 3.006 42 K HA 0.338 4.658 4.320 0.000 0.000 0.262 42 K C 0.952 177.559 176.600 0.012 0.000 1.289 42 K CA -0.060 56.233 56.287 0.010 0.000 1.245 42 K CB 0.228 32.734 32.500 0.010 0.000 1.614 42 K HN 0.311 nan 8.250 nan 0.000 0.322 43 S N 0.235 115.942 115.700 0.011 0.000 2.652 43 S HA 0.619 5.089 4.470 0.000 0.000 0.267 43 S C 0.612 175.219 174.600 0.010 0.000 1.201 43 S CA 0.035 58.242 58.200 0.012 0.000 0.996 43 S CB 0.996 64.202 63.200 0.011 0.000 1.054 43 S HN 0.753 nan 8.310 nan 0.000 0.561 44 G N 0.556 109.362 108.800 0.011 0.000 2.757 44 G HA2 -0.095 3.865 3.960 0.000 0.000 0.638 44 G HA3 -0.095 3.865 3.960 0.000 0.000 0.638 44 G C -0.973 173.932 174.900 0.009 0.000 1.344 44 G CA -0.500 44.605 45.100 0.008 0.000 0.855 44 G HN 0.658 nan 8.290 nan 0.000 0.537 45 Q N 1.153 120.956 119.800 0.005 0.000 2.398 45 Q HA 0.593 4.933 4.340 0.000 0.000 0.251 45 Q C -1.473 174.527 176.000 0.000 0.000 0.999 45 Q CA -1.576 54.228 55.803 0.003 0.000 0.874 45 Q CB 0.970 29.708 28.738 0.000 0.000 1.215 45 Q HN 0.656 nan 8.270 nan 0.000 0.470 46 P HA 0.158 nan 4.420 nan 0.000 0.274 46 P C -0.469 176.826 177.300 -0.008 0.000 1.237 46 P CA -0.335 62.763 63.100 -0.003 0.000 0.793 46 P CB 0.719 32.418 31.700 -0.002 0.000 0.977 47 T N -1.066 113.483 114.554 -0.008 0.000 2.732 47 T HA 0.074 4.424 4.350 0.000 0.000 0.287 47 T C 1.347 176.038 174.700 -0.014 0.000 0.993 47 T CA -0.686 61.408 62.100 -0.011 0.000 0.966 47 T CB 0.181 69.045 68.868 -0.008 0.000 1.047 47 T HN 0.230 nan 8.240 nan 0.000 0.527 48 L N 0.546 121.759 121.223 -0.017 0.000 2.013 48 L HA -0.115 4.225 4.340 0.000 0.000 0.212 48 L C 1.940 178.801 176.870 -0.015 0.000 1.073 48 L CA 2.099 56.927 54.840 -0.020 0.000 0.753 48 L CB -0.988 41.059 42.059 -0.019 0.000 0.890 48 L HN 0.677 nan 8.230 nan 0.000 0.432 49 D N -0.585 119.808 120.400 -0.011 0.000 2.310 49 D HA -0.123 4.517 4.640 0.000 0.000 0.212 49 D C 1.765 178.061 176.300 -0.007 0.000 0.965 49 D CA 1.043 55.038 54.000 -0.009 0.000 0.879 49 D CB 0.062 40.858 40.800 -0.007 0.000 0.921 49 D HN 0.597 nan 8.370 nan 0.000 0.510 50 E N -0.456 119.741 120.200 -0.006 0.000 2.481 50 E HA 0.039 4.389 4.350 0.000 0.000 0.198 50 E C 1.540 178.139 176.600 -0.002 0.000 1.027 50 E CA -0.271 56.127 56.400 -0.003 0.000 0.900 50 E CB 0.423 30.122 29.700 -0.002 0.000 0.993 50 E HN 0.035 nan 8.360 nan 0.000 0.482 51 L N 1.848 123.067 121.223 -0.006 0.000 2.046 51 L HA -0.082 4.258 4.340 0.000 0.000 0.208 51 L C 1.012 177.884 176.870 0.003 0.000 1.077 51 L CA 1.617 56.454 54.840 -0.005 0.000 0.747 51 L CB -0.251 41.798 42.059 -0.017 0.000 0.896 51 L HN -0.131 nan 8.230 nan 0.000 0.432 52 K N -0.014 120.387 120.400 0.002 0.000 2.437 52 K HA 0.123 4.443 4.320 0.000 0.000 0.277 52 K C 0.970 177.575 176.600 0.009 0.000 1.073 52 K CA 0.849 57.139 56.287 0.006 0.000 1.105 52 K CB -0.404 32.097 32.500 0.002 0.000 0.881 52 K HN 0.546 nan 8.250 nan 0.000 0.475 53 G N 2.658 111.467 108.800 0.015 0.000 2.179 53 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 53 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 53 G C 0.073 174.984 174.900 0.018 0.000 0.977 53 G CA 0.541 45.650 45.100 0.015 0.000 0.641 53 G HN 0.849 nan 8.290 nan 0.000 0.533 54 S N -0.541 115.171 115.700 0.020 0.000 2.593 54 S HA 0.539 5.009 4.470 0.000 0.000 0.269 54 S C 1.627 176.245 174.600 0.030 0.000 1.334 54 S CA 0.002 58.214 58.200 0.021 0.000 1.015 54 S CB 1.997 65.208 63.200 0.018 0.000 0.912 54 S HN 0.805 nan 8.310 nan 0.000 0.541 55 V N 2.172 122.103 119.914 0.028 0.000 2.324 55 V HA -0.246 3.874 4.120 0.000 0.000 0.250 55 V C 2.958 179.082 176.094 0.049 0.000 1.060 55 V CA 2.442 64.762 62.300 0.034 0.000 1.042 55 V CB -1.896 29.943 31.823 0.027 0.000 0.650 55 V HN 1.034 nan 8.190 nan 0.000 0.450 56 A N -0.149 122.700 122.820 0.047 0.000 1.865 56 A HA -0.324 3.996 4.320 0.000 0.000 0.217 56 A C 2.312 179.957 177.584 0.102 0.000 1.191 56 A CA 2.246 54.320 52.037 0.063 0.000 0.623 56 A CB -0.625 18.398 19.000 0.039 0.000 0.826 56 A HN 0.667 nan 8.150 nan 0.000 0.444 57 E N -0.514 119.736 120.200 0.083 0.000 2.085 57 E HA -0.240 4.110 4.350 0.000 0.000 0.194 57 E C 1.780 178.472 176.600 0.153 0.000 0.994 57 E CA 1.475 57.944 56.400 0.115 0.000 0.801 57 E CB -0.101 29.640 29.700 0.068 0.000 0.743 57 E HN 0.567 nan 8.360 nan 0.000 0.453 58 E N 0.619 120.880 120.200 0.101 0.000 2.107 58 E HA -0.137 4.213 4.350 0.000 0.000 0.191 58 E C 2.352 179.007 176.600 0.092 0.000 0.982 58 E CA 0.610 57.063 56.400 0.088 0.000 0.809 58 E CB -0.287 29.445 29.700 0.054 0.000 0.756 58 E HN 0.405 nan 8.360 nan 0.000 0.459 59 L N 0.036 121.315 121.223 0.094 0.000 2.017 59 L HA -0.209 4.131 4.340 0.000 0.000 0.208 59 L C 2.599 179.528 176.870 0.098 0.000 1.073 59 L CA 1.374 56.264 54.840 0.084 0.000 0.745 59 L CB -0.546 41.560 42.059 0.078 0.000 0.894 59 L HN 0.111 nan 8.230 nan 0.000 0.432 60 Y N 1.199 121.534 120.300 0.057 0.000 2.165 60 Y HA -0.320 4.230 4.550 0.000 0.000 0.286 60 Y C 2.272 178.237 175.900 0.109 0.000 1.155 60 Y CA 1.921 60.065 58.100 0.074 0.000 1.164 60 Y CB -0.236 38.262 38.460 0.063 0.000 0.978 60 Y HN 0.241 nan 8.280 nan 0.000 0.513 61 D N -0.639 119.801 120.400 0.067 0.000 2.144 61 D HA -0.164 4.476 4.640 0.000 0.000 0.199 61 D C 2.423 178.779 176.300 0.093 0.000 0.984 61 D CA 1.498 55.525 54.000 0.045 0.000 0.834 61 D CB -0.429 40.449 40.800 0.131 0.000 0.955 61 D HN 0.325 nan 8.370 nan 0.000 0.465 62 V N 1.155 121.115 119.914 0.077 0.000 2.295 62 V HA -0.224 3.896 4.120 0.000 0.000 0.246 62 V C 2.501 178.626 176.094 0.052 0.000 1.049 62 V CA 1.153 63.512 62.300 0.098 0.000 1.024 62 V CB -0.528 31.330 31.823 0.058 0.000 0.648 62 V HN 0.149 nan 8.190 nan 0.000 0.447 63 L N -0.241 120.947 121.223 -0.059 0.000 2.013 63 L HA -0.258 4.082 4.340 0.000 0.000 0.212 63 L C 2.319 179.084 176.870 -0.175 0.000 1.073 63 L CA 2.372 57.139 54.840 -0.122 0.000 0.753 63 L CB -0.980 40.970 42.059 -0.183 0.000 0.890 63 L HN 0.482 nan 8.230 nan 0.000 0.432 64 Y N -1.151 118.860 120.300 -0.481 0.000 2.114 64 Y HA -0.377 4.173 4.550 -0.000 0.000 0.282 64 Y C 2.221 177.883 175.900 -0.397 0.000 1.165 64 Y CA 2.301 60.102 58.100 -0.499 0.000 1.148 64 Y CB -0.413 37.687 38.460 -0.601 0.000 0.972 64 Y HN 0.300 nan 8.280 nan 0.000 0.504 65 Y N -1.271 119.165 120.300 0.228 0.000 2.373 65 Y HA -0.150 4.400 4.550 0.000 0.000 0.293 65 Y C 2.442 178.395 175.900 0.088 0.000 1.129 65 Y CA 1.117 59.341 58.100 0.208 0.000 1.226 65 Y CB -0.734 37.847 38.460 0.202 0.000 1.000 65 Y HN -0.008 nan 8.280 nan 0.000 0.549 66 V N -1.388 118.604 119.914 0.130 0.000 2.287 66 V HA -0.367 3.753 4.120 0.000 0.000 0.248 66 V C 2.301 178.395 176.094 0.000 0.000 1.053 66 V CA 1.899 64.238 62.300 0.065 0.000 1.027 66 V CB -0.915 30.925 31.823 0.029 0.000 0.646 66 V HN 0.511 nan 8.190 nan 0.000 0.447 67 C N -0.022 119.224 119.300 -0.089 0.000 2.446 67 C HA -0.019 4.441 4.460 0.000 0.000 0.277 67 C C 3.077 177.955 174.990 -0.186 0.000 1.275 67 C CA 0.587 59.514 59.018 -0.152 0.000 1.727 67 C CB -1.340 26.263 27.740 -0.228 0.000 2.010 67 C HN 0.634 nan 8.230 nan 0.000 0.486 68 A N 0.340 123.020 122.820 -0.233 0.000 1.902 68 A HA -0.105 4.215 4.320 0.000 0.000 0.217 68 A C 2.115 179.596 177.584 -0.171 0.000 1.181 68 A CA 1.441 53.341 52.037 -0.228 0.000 0.623 68 A CB -0.610 18.351 19.000 -0.065 0.000 0.818 68 A HN 0.606 nan 8.150 nan 0.000 0.443 69 L N -0.825 120.418 121.223 0.034 0.000 2.093 69 L HA -0.182 4.158 4.340 0.000 0.000 0.208 69 L C 3.101 180.050 176.870 0.131 0.000 1.085 69 L CA 0.965 55.892 54.840 0.144 0.000 0.755 69 L CB -0.470 41.745 42.059 0.261 0.000 0.904 69 L HN 0.443 nan 8.230 nan 0.000 0.435 70 A N 0.302 123.150 122.820 0.047 0.000 1.883 70 A HA -0.241 4.079 4.320 0.000 0.000 0.217 70 A C 2.053 179.632 177.584 -0.009 0.000 1.186 70 A CA 2.036 54.087 52.037 0.023 0.000 0.624 70 A CB -0.618 18.371 19.000 -0.019 0.000 0.822 70 A HN 0.458 nan 8.150 nan 0.000 0.444 71 N N 0.305 118.961 118.700 -0.074 0.000 2.069 71 N HA -0.136 4.604 4.740 0.000 0.000 0.191 71 N C 1.601 177.131 175.510 0.033 0.000 1.031 71 N CA 1.602 54.594 53.050 -0.096 0.000 0.852 71 N CB -0.454 37.925 38.487 -0.181 0.000 1.018 71 N HN 0.380 nan 8.380 nan 0.000 0.423 72 I N 0.962 121.513 120.570 -0.031 0.000 2.286 72 I HA -0.195 3.975 4.170 0.000 0.000 0.248 72 I C 1.280 177.253 176.117 -0.239 0.000 1.115 72 I CA 1.320 62.529 61.300 -0.153 0.000 1.392 72 I CB -0.977 36.769 38.000 -0.423 0.000 1.065 72 I HN 0.262 nan 8.210 nan 0.000 0.418 73 H N 0.574 119.639 119.070 -0.009 0.000 2.538 73 H HA 0.228 4.784 4.556 0.000 0.000 0.286 73 H C 1.215 176.538 175.328 -0.009 0.000 1.035 73 H CA 0.682 56.724 56.048 -0.010 0.000 1.169 73 H CB 0.044 29.796 29.762 -0.017 0.000 1.417 73 H HN 0.406 nan 8.280 nan 0.000 0.567 74 G N 1.433 110.266 108.800 0.054 0.000 2.273 74 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 74 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 74 G C 0.029 174.939 174.900 0.017 0.000 1.047 74 G CA 0.417 45.531 45.100 0.023 0.000 0.869 74 G HN 0.231 nan 8.290 nan 0.000 0.502 75 V N 0.620 120.545 119.914 0.018 0.000 2.398 75 V HA 0.469 4.589 4.120 0.000 0.000 0.286 75 V C 0.301 176.384 176.094 -0.018 0.000 1.026 75 V CA -1.199 61.104 62.300 0.006 0.000 0.868 75 V CB 1.813 33.647 31.823 0.018 0.000 0.982 75 V HN 0.420 nan 8.190 nan 0.000 0.443 76 N N 4.336 123.024 118.700 -0.020 0.000 2.439 76 N HA 0.329 5.069 4.740 0.000 0.000 0.249 76 N C 0.648 176.146 175.510 -0.020 0.000 1.003 76 N CA -0.222 52.812 53.050 -0.026 0.000 0.942 76 N CB 1.373 39.845 38.487 -0.025 0.000 1.115 76 N HN 0.619 nan 8.380 nan 0.000 0.505 77 L N 2.810 124.020 121.223 -0.022 0.000 2.056 77 L HA -0.092 4.248 4.340 0.000 0.000 0.207 77 L C 1.907 178.769 176.870 -0.013 0.000 1.078 77 L CA 1.153 55.983 54.840 -0.017 0.000 0.749 77 L CB -0.100 41.947 42.059 -0.019 0.000 0.901 77 L HN 0.587 nan 8.230 nan 0.000 0.433 78 E N 0.072 120.263 120.200 -0.014 0.000 2.110 78 E HA -0.242 4.108 4.350 0.000 0.000 0.193 78 E C 2.157 178.751 176.600 -0.011 0.000 0.988 78 E CA 1.065 57.458 56.400 -0.011 0.000 0.804 78 E CB -0.040 29.653 29.700 -0.011 0.000 0.745 78 E HN 0.395 nan 8.360 nan 0.000 0.458 79 K N 0.213 120.606 120.400 -0.012 0.000 2.103 79 K HA -0.062 4.258 4.320 0.000 0.000 0.204 79 K C 2.283 178.877 176.600 -0.009 0.000 1.052 79 K CA 1.287 57.568 56.287 -0.011 0.000 0.945 79 K CB -0.023 32.470 32.500 -0.012 0.000 0.722 79 K HN 0.068 nan 8.250 nan 0.000 0.443 80 T N 0.908 115.456 114.554 -0.010 0.000 2.684 80 T HA -0.190 4.160 4.350 0.000 0.000 0.267 80 T C 1.821 176.517 174.700 -0.007 0.000 1.036 80 T CA 1.172 63.267 62.100 -0.008 0.000 1.148 80 T CB -0.177 68.686 68.868 -0.009 0.000 0.863 80 T HN 0.270 nan 8.240 nan 0.000 0.436 81 R N 1.029 121.524 120.500 -0.008 0.000 2.096 81 R HA -0.171 4.169 4.340 0.000 0.000 0.240 81 R C 2.300 178.595 176.300 -0.008 0.000 1.139 81 R CA 1.903 57.999 56.100 -0.007 0.000 0.952 81 R CB -0.221 30.075 30.300 -0.007 0.000 0.854 81 R HN 0.562 nan 8.270 nan 0.000 0.436 82 E N 0.095 120.290 120.200 -0.008 0.000 2.118 82 E HA -0.216 4.134 4.350 0.000 0.000 0.195 82 E C 1.952 178.549 176.600 -0.006 0.000 0.992 82 E CA 1.055 57.451 56.400 -0.007 0.000 0.804 82 E CB -0.079 29.616 29.700 -0.007 0.000 0.741 82 E HN 0.170 nan 8.360 nan 0.000 0.458 83 L N 1.347 122.567 121.223 -0.005 0.000 2.072 83 L HA -0.119 4.221 4.340 0.000 0.000 0.205 83 L C 1.890 178.759 176.870 -0.002 0.000 1.079 83 L CA 1.691 56.529 54.840 -0.003 0.000 0.752 83 L CB -0.174 41.883 42.059 -0.004 0.000 0.906 83 L HN -0.076 nan 8.230 nan 0.000 0.436 84 K N -0.661 119.736 120.400 -0.004 0.000 2.063 84 K HA -0.259 4.061 4.320 0.000 0.000 0.208 84 K C 1.989 178.587 176.600 -0.004 0.000 1.048 84 K CA 1.705 57.990 56.287 -0.003 0.000 0.928 84 K CB -0.175 32.323 32.500 -0.004 0.000 0.713 84 K HN 0.411 nan 8.250 nan 0.000 0.442 85 E N 0.961 121.157 120.200 -0.008 0.000 2.058 85 E HA -0.196 4.154 4.350 0.000 0.000 0.194 85 E C 1.944 178.541 176.600 -0.006 0.000 0.997 85 E CA 1.369 57.762 56.400 -0.012 0.000 0.801 85 E CB 0.086 29.776 29.700 -0.016 0.000 0.746 85 E HN 0.032 nan 8.360 nan 0.000 0.450 86 V N 1.571 121.484 119.914 -0.001 0.000 2.282 86 V HA -0.309 3.811 4.120 0.000 0.000 0.249 86 V C 2.551 178.654 176.094 0.014 0.000 1.057 86 V CA 1.783 64.087 62.300 0.007 0.000 1.032 86 V CB -0.540 31.286 31.823 0.006 0.000 0.645 86 V HN 0.384 nan 8.190 nan 0.000 0.447 87 L N 0.042 121.272 121.223 0.011 0.000 2.046 87 L HA -0.171 4.169 4.340 0.000 0.000 0.208 87 L C 2.528 179.414 176.870 0.026 0.000 1.077 87 L CA 1.614 56.464 54.840 0.017 0.000 0.747 87 L CB -0.787 41.279 42.059 0.011 0.000 0.896 87 L HN 0.416 nan 8.230 nan 0.000 0.432 88 N N 0.439 119.150 118.700 0.017 0.000 2.149 88 N HA -0.197 4.543 4.740 0.000 0.000 0.188 88 N C 1.696 177.232 175.510 0.043 0.000 1.019 88 N CA 1.273 54.335 53.050 0.020 0.000 0.857 88 N CB -0.179 38.304 38.487 -0.007 0.000 0.997 88 N HN 0.331 nan 8.380 nan 0.000 0.426 89 K N 0.512 120.933 120.400 0.035 0.000 2.288 89 K HA -0.006 4.314 4.320 0.000 0.000 0.201 89 K C 1.696 178.382 176.600 0.144 0.000 1.048 89 K CA 0.582 56.910 56.287 0.070 0.000 0.956 89 K CB 0.135 32.656 32.500 0.036 0.000 0.746 89 K HN 0.172 nan 8.250 nan 0.000 0.461 90 V N -1.625 118.347 119.914 0.095 0.000 3.380 90 V HA -0.003 4.117 4.120 0.000 0.000 0.268 90 V C 1.654 177.803 176.094 0.091 0.000 1.168 90 V CA 1.109 63.459 62.300 0.082 0.000 1.156 90 V CB -0.307 31.543 31.823 0.045 0.000 0.785 90 V HN 0.079 nan 8.190 nan 0.000 0.487 91 K N -1.497 118.984 120.400 0.135 0.000 2.418 91 K HA 0.145 4.465 4.320 0.000 0.000 0.195 91 K C 0.040 176.705 176.600 0.109 0.000 1.035 91 K CA 0.154 56.509 56.287 0.112 0.000 1.003 91 K CB -0.002 32.556 32.500 0.096 0.000 0.793 91 K HN 0.525 nan 8.250 nan 0.000 0.494 92 Y N 0.000 120.300 120.300 0.000 0.000 2.660 92 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 92 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 92 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 92 Y HN 0.000 nan 8.280 nan 0.000 0.758