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 3gxw_1_D DATA FIRST_RESID 5 DATA SEQUENCE HRVINHPYYF PFNGKQAEDY LRSKERGDFV IRQSSRGDDH LAITWKLDKD DATA SEQUENCE LFQHVDIQEX EKENXLAXGK VLVVEGQRYH DLDQIIVEYL QNKIRLLNE 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.256 175.328 -0.121 0.000 0.993 5 H CA 0.000 55.975 56.048 -0.122 0.000 1.023 5 H CB 0.000 29.717 29.762 -0.075 0.000 1.292 6 R N 1.822 122.353 120.500 0.053 0.000 2.096 6 R HA -0.044 4.297 4.340 0.001 0.000 0.235 6 R C 1.226 177.533 176.300 0.012 0.000 1.127 6 R CA 1.846 57.962 56.100 0.026 0.000 0.968 6 R CB -0.141 30.177 30.300 0.029 0.000 0.861 6 R HN 0.140 nan 8.270 nan 0.000 0.440 7 V N 1.317 121.202 119.914 -0.049 0.000 2.407 7 V HA -0.184 3.937 4.120 0.001 0.000 0.245 7 V C 2.470 178.385 176.094 -0.299 0.000 1.041 7 V CA 1.064 63.318 62.300 -0.078 0.000 1.040 7 V CB -0.297 31.463 31.823 -0.105 0.000 0.671 7 V HN 0.285 nan 8.190 nan 0.000 0.455 8 I N 1.113 121.322 120.570 -0.602 0.000 2.315 8 I HA -0.237 3.933 4.170 0.001 0.000 0.251 8 I C 1.864 177.800 176.117 -0.303 0.000 1.125 8 I CA 1.635 62.351 61.300 -0.973 0.000 1.392 8 I CB -0.847 36.808 38.000 -0.575 0.000 1.065 8 I HN 0.447 nan 8.210 nan 0.000 0.424 9 N N -0.699 117.927 118.700 -0.123 0.000 2.353 9 N HA -0.058 4.683 4.740 0.001 0.000 0.185 9 N C 0.803 176.344 175.510 0.051 0.000 1.098 9 N CA 0.161 53.200 53.050 -0.020 0.000 0.872 9 N CB -0.117 38.352 38.487 -0.030 0.000 0.970 9 N HN 0.378 nan 8.380 nan 0.000 0.467 10 H N 2.030 121.113 119.070 0.022 0.000 2.848 10 H HA 0.048 4.606 4.556 0.002 0.000 0.341 10 H C -1.433 173.968 175.328 0.121 0.000 1.060 10 H CA -0.872 55.231 56.048 0.092 0.000 1.444 10 H CB 1.568 31.408 29.762 0.129 0.000 1.446 10 H HN -0.082 nan 8.280 nan 0.000 0.583 11 P HA -0.143 nan 4.420 nan 0.000 0.219 11 P C 0.306 177.611 177.300 0.009 0.000 1.146 11 P CA 1.393 64.487 63.100 -0.009 0.000 0.808 11 P CB -0.015 31.621 31.700 -0.107 0.000 0.779 12 Y N -3.878 116.686 120.300 0.440 0.000 2.468 12 Y HA 0.146 4.698 4.550 0.003 0.000 0.268 12 Y C 0.837 176.847 175.900 0.182 0.000 1.177 12 Y CA -0.615 57.611 58.100 0.209 0.000 1.265 12 Y CB -0.624 37.922 38.460 0.143 0.000 1.103 12 Y HN -0.079 nan 8.280 nan 0.000 0.522 13 Y N 0.683 121.101 120.300 0.196 0.000 2.346 13 Y HA 0.274 4.824 4.550 -0.000 0.000 0.330 13 Y C -1.091 174.851 175.900 0.070 0.000 1.178 13 Y CA -1.374 56.791 58.100 0.108 0.000 1.331 13 Y CB 0.298 38.801 38.460 0.072 0.000 1.253 13 Y HN 0.013 nan 8.280 nan 0.000 0.529 14 F N 9.087 128.461 119.950 -0.960 0.000 2.539 14 F HA 0.468 4.994 4.527 -0.001 0.000 0.328 14 F C -2.161 172.924 175.800 -1.191 0.000 1.148 14 F CA -3.051 54.450 58.000 -0.832 0.000 0.940 14 F CB 1.857 40.558 39.000 -0.499 0.000 1.194 14 F HN 0.385 nan 8.300 nan 0.000 0.438 15 P HA 0.052 nan 4.420 nan 0.000 0.256 15 P C -0.625 175.891 177.300 -1.306 0.000 1.335 15 P CA 0.705 63.046 63.100 -1.264 0.000 0.808 15 P CB -0.236 30.860 31.700 -1.007 0.000 1.305 16 F N 0.710 120.087 119.950 -0.955 0.000 2.746 16 F HA 0.347 4.874 4.527 -0.001 0.000 0.378 16 F C 1.234 176.967 175.800 -0.112 0.000 1.165 16 F CA -1.191 56.494 58.000 -0.526 0.000 1.089 16 F CB -0.299 38.310 39.000 -0.651 0.000 1.439 16 F HN -0.213 nan 8.300 nan 0.000 0.516 17 N N -0.446 118.400 118.700 0.244 0.000 2.405 17 N HA 0.322 5.062 4.740 0.001 0.000 0.269 17 N C 0.948 176.596 175.510 0.229 0.000 1.249 17 N CA -0.033 53.125 53.050 0.180 0.000 0.974 17 N CB -0.081 38.465 38.487 0.098 0.000 1.204 17 N HN 0.646 nan 8.380 nan 0.000 0.565 18 G N -0.329 108.546 108.800 0.125 0.000 2.476 18 G HA2 -0.370 3.591 3.960 0.001 0.000 0.218 18 G HA3 -0.370 3.591 3.960 0.001 0.000 0.218 18 G C 1.371 176.339 174.900 0.113 0.000 1.164 18 G CA 1.410 46.581 45.100 0.117 0.000 0.768 18 G HN 0.697 nan 8.290 nan 0.000 0.560 19 K N 0.729 121.156 120.400 0.045 0.000 2.057 19 K HA -0.073 4.248 4.320 0.001 0.000 0.207 19 K C 2.545 179.153 176.600 0.014 0.000 1.049 19 K CA 1.712 58.007 56.287 0.013 0.000 0.931 19 K CB -0.502 32.000 32.500 0.003 0.000 0.714 19 K HN 0.451 nan 8.250 nan 0.000 0.440 20 Q N -0.641 119.220 119.800 0.100 0.000 2.224 20 Q HA -0.002 4.338 4.340 0.001 0.000 0.203 20 Q C 2.025 178.141 176.000 0.194 0.000 0.970 20 Q CA 1.253 57.159 55.803 0.172 0.000 0.865 20 Q CB -0.142 28.733 28.738 0.227 0.000 0.922 20 Q HN 0.443 nan 8.270 nan 0.000 0.445 21 A N 1.439 124.319 122.820 0.100 0.000 1.898 21 A HA -0.204 4.116 4.320 0.001 0.000 0.216 21 A C 1.833 179.191 177.584 -0.377 0.000 1.181 21 A CA 1.248 53.038 52.037 -0.412 0.000 0.620 21 A CB -0.290 18.576 19.000 -0.222 0.000 0.819 21 A HN 0.301 nan 8.150 nan 0.000 0.442 22 E N 0.034 119.993 120.200 -0.401 0.000 2.077 22 E HA -0.200 4.150 4.350 0.001 0.000 0.193 22 E C 1.384 177.579 176.600 -0.676 0.000 0.989 22 E CA 1.202 57.016 56.400 -0.978 0.000 0.800 22 E CB -0.255 28.901 29.700 -0.906 0.000 0.746 22 E HN 0.527 nan 8.360 nan 0.000 0.452 23 D N 0.217 120.452 120.400 -0.275 0.000 2.117 23 D HA -0.172 4.468 4.640 0.001 0.000 0.197 23 D C 1.756 178.021 176.300 -0.058 0.000 0.987 23 D CA 0.920 54.855 54.000 -0.109 0.000 0.829 23 D CB -0.391 40.393 40.800 -0.027 0.000 0.961 23 D HN 0.201 nan 8.370 nan 0.000 0.460 24 Y N 1.359 121.542 120.300 -0.195 0.000 2.165 24 Y HA -0.149 4.400 4.550 -0.001 0.000 0.286 24 Y C 2.126 177.937 175.900 -0.147 0.000 1.155 24 Y CA 1.392 59.389 58.100 -0.172 0.000 1.164 24 Y CB -0.338 37.903 38.460 -0.366 0.000 0.978 24 Y HN -0.084 nan 8.280 nan 0.000 0.513 25 L N -0.412 120.712 121.223 -0.165 0.000 2.313 25 L HA -0.078 4.262 4.340 0.001 0.000 0.214 25 L C 2.569 179.487 176.870 0.080 0.000 1.119 25 L CA 0.792 55.585 54.840 -0.078 0.000 0.809 25 L CB -0.534 41.572 42.059 0.079 0.000 0.933 25 L HN 0.126 nan 8.230 nan 0.000 0.449 26 R N 0.883 121.442 120.500 0.099 0.000 2.162 26 R HA -0.268 4.072 4.340 0.001 0.000 0.245 26 R C 2.205 178.566 176.300 0.101 0.000 1.129 26 R CA 2.423 58.664 56.100 0.236 0.000 0.940 26 R CB -0.282 30.102 30.300 0.139 0.000 0.875 26 R HN 0.458 nan 8.270 nan 0.000 0.437 27 S N -0.252 115.449 115.700 0.003 0.000 2.605 27 S HA 0.146 4.617 4.470 0.001 0.000 0.217 27 S C 0.192 174.768 174.600 -0.040 0.000 0.958 27 S CA -0.364 57.824 58.200 -0.021 0.000 0.919 27 S CB 0.223 63.399 63.200 -0.040 0.000 0.780 27 S HN 0.072 nan 8.310 nan 0.000 0.507 28 K N 1.908 122.280 120.400 -0.046 0.000 2.117 28 K HA 0.338 4.658 4.320 0.001 0.000 0.240 28 K C 0.371 176.982 176.600 0.018 0.000 1.031 28 K CA -0.303 55.958 56.287 -0.044 0.000 0.909 28 K CB 0.268 32.729 32.500 -0.066 0.000 1.097 28 K HN 0.254 nan 8.250 nan 0.000 0.492 29 E N 1.614 121.835 120.200 0.035 0.000 2.373 29 E HA 0.089 4.439 4.350 0.001 0.000 0.263 29 E C -0.016 176.645 176.600 0.102 0.000 1.073 29 E CA -0.189 56.245 56.400 0.058 0.000 0.894 29 E CB 0.530 30.266 29.700 0.060 0.000 1.008 29 E HN 0.260 nan 8.360 nan 0.000 0.420 30 R N -0.044 120.513 120.500 0.094 0.000 2.638 30 R HA 0.136 4.477 4.340 0.001 0.000 0.268 30 R C 1.224 177.660 176.300 0.227 0.000 1.006 30 R CA 1.158 57.339 56.100 0.135 0.000 1.088 30 R CB -0.032 30.327 30.300 0.097 0.000 0.950 30 R HN 0.872 nan 8.270 nan 0.000 0.419 31 G N 1.235 110.263 108.800 0.380 0.000 2.225 31 G HA2 -0.282 3.679 3.960 0.001 0.000 0.254 31 G HA3 -0.282 3.679 3.960 0.001 0.000 0.254 31 G C 0.042 175.250 174.900 0.514 0.000 0.988 31 G CA 0.218 45.593 45.100 0.458 0.000 0.625 31 G HN 0.652 nan 8.290 nan 0.000 0.527 32 D N 0.661 121.306 120.400 0.410 0.000 2.368 32 D HA 0.571 5.212 4.640 0.001 0.000 0.240 32 D C 0.512 177.127 176.300 0.524 0.000 1.169 32 D CA 0.706 54.929 54.000 0.372 0.000 0.906 32 D CB 0.273 41.184 40.800 0.185 0.000 1.187 32 D HN 0.670 nan 8.370 nan 0.000 0.435 33 F N -0.432 119.703 119.950 0.308 0.000 2.779 33 F HA 0.609 5.137 4.527 0.003 0.000 0.316 33 F C -1.388 174.581 175.800 0.283 0.000 1.164 33 F CA -1.125 57.034 58.000 0.265 0.000 0.924 33 F CB 0.781 39.889 39.000 0.180 0.000 1.348 33 F HN 0.173 nan 8.300 nan 0.000 0.467 34 V N -0.362 119.737 119.914 0.308 0.000 3.147 34 V HA 0.750 4.870 4.120 0.001 0.000 0.306 34 V C -1.537 174.693 176.094 0.226 0.000 1.209 34 V CA -0.939 61.477 62.300 0.193 0.000 1.023 34 V CB 1.931 33.716 31.823 -0.064 0.000 1.059 34 V HN 0.874 nan 8.190 nan 0.000 0.435 35 I N 2.739 123.429 120.570 0.200 0.000 2.493 35 I HA 0.778 4.949 4.170 0.001 0.000 0.298 35 I C 0.163 176.358 176.117 0.130 0.000 0.998 35 I CA -0.313 61.081 61.300 0.157 0.000 1.137 35 I CB 1.686 39.773 38.000 0.145 0.000 1.310 35 I HN 1.093 nan 8.210 nan 0.000 0.445 36 R N 3.443 124.023 120.500 0.134 0.000 2.795 36 R HA 0.553 4.893 4.340 0.001 0.000 0.268 36 R C -1.031 175.372 176.300 0.173 0.000 1.041 36 R CA -0.987 55.167 56.100 0.090 0.000 0.927 36 R CB 1.251 31.617 30.300 0.110 0.000 1.235 36 R HN 0.315 nan 8.270 nan 0.000 0.463 37 Q N 0.798 120.699 119.800 0.169 0.000 2.454 37 Q HA 0.229 4.569 4.340 0.001 0.000 0.247 37 Q C -0.526 175.542 176.000 0.113 0.000 1.028 37 Q CA 0.184 56.080 55.803 0.155 0.000 0.910 37 Q CB 1.340 30.157 28.738 0.131 0.000 1.276 37 Q HN 0.615 nan 8.270 nan 0.000 0.489 38 S N -0.510 115.253 115.700 0.104 0.000 2.547 38 S HA 0.246 4.716 4.470 0.001 0.000 0.281 38 S C 0.384 175.009 174.600 0.042 0.000 1.118 38 S CA -0.350 57.895 58.200 0.076 0.000 0.947 38 S CB 0.910 64.167 63.200 0.095 0.000 1.053 38 S HN 0.545 nan 8.310 nan 0.000 0.482 39 S N 4.219 119.924 115.700 0.008 0.000 2.603 39 S HA 0.059 4.529 4.470 0.001 0.000 0.229 39 S C 1.500 176.064 174.600 -0.059 0.000 0.972 39 S CA -0.108 58.085 58.200 -0.012 0.000 0.935 39 S CB -0.233 62.959 63.200 -0.014 0.000 0.769 39 S HN 0.645 nan 8.310 nan 0.000 0.536 40 R N 1.611 122.036 120.500 -0.126 0.000 2.189 40 R HA 0.229 4.569 4.340 0.001 0.000 0.223 40 R C 1.215 177.330 176.300 -0.307 0.000 1.092 40 R CA 0.886 56.778 56.100 -0.348 0.000 0.989 40 R CB -0.812 29.063 30.300 -0.708 0.000 0.876 40 R HN 0.638 nan 8.270 nan 0.000 0.457 41 G N -0.640 108.142 108.800 -0.030 0.000 2.350 41 G HA2 -0.070 3.891 3.960 0.001 0.000 0.304 41 G HA3 -0.070 3.891 3.960 0.001 0.000 0.304 41 G C -0.684 174.325 174.900 0.181 0.000 1.421 41 G CA -0.552 44.634 45.100 0.142 0.000 0.934 41 G HN -0.111 nan 8.290 nan 0.000 0.632 42 D N -0.216 120.258 120.400 0.123 0.000 2.264 42 D HA -0.012 4.629 4.640 0.001 0.000 0.208 42 D C 0.745 177.086 176.300 0.068 0.000 0.966 42 D CA 1.068 55.114 54.000 0.078 0.000 0.864 42 D CB 0.257 41.082 40.800 0.042 0.000 0.933 42 D HN 0.355 nan 8.370 nan 0.000 0.499 43 D N 0.023 120.471 120.400 0.080 0.000 2.587 43 D HA 0.085 4.726 4.640 0.001 0.000 0.233 43 D C 0.251 176.438 176.300 -0.188 0.000 1.213 43 D CA 0.049 54.022 54.000 -0.044 0.000 0.827 43 D CB 0.147 40.893 40.800 -0.090 0.000 1.006 43 D HN 0.291 nan 8.370 nan 0.000 0.490 44 H N -0.306 118.780 119.070 0.026 0.000 2.865 44 H HA 0.572 5.128 4.556 0.001 0.000 0.372 44 H C -0.301 175.053 175.328 0.043 0.000 1.173 44 H CA -0.569 55.500 56.048 0.035 0.000 1.147 44 H CB 2.535 32.320 29.762 0.038 0.000 1.805 44 H HN -0.127 nan 8.280 nan 0.000 0.553 45 L N 0.450 121.781 121.223 0.180 0.000 2.469 45 L HA 0.676 5.017 4.340 0.001 0.000 0.256 45 L C -0.682 176.268 176.870 0.134 0.000 1.006 45 L CA -1.004 53.918 54.840 0.136 0.000 0.832 45 L CB 2.385 44.499 42.059 0.091 0.000 1.421 45 L HN 0.632 nan 8.230 nan 0.000 0.410 46 A N 1.556 124.450 122.820 0.124 0.000 2.380 46 A HA 0.897 5.217 4.320 0.001 0.000 0.315 46 A C -1.120 176.520 177.584 0.094 0.000 1.101 46 A CA -0.485 51.624 52.037 0.120 0.000 0.771 46 A CB 1.407 20.494 19.000 0.145 0.000 1.287 46 A HN 0.572 nan 8.150 nan 0.000 0.436 47 I N 1.187 121.795 120.570 0.063 0.000 2.406 47 I HA 0.410 4.581 4.170 0.001 0.000 0.290 47 I C -0.393 175.778 176.117 0.089 0.000 0.999 47 I CA -0.212 61.086 61.300 -0.004 0.000 1.124 47 I CB 2.352 40.182 38.000 -0.282 0.000 1.289 47 I HN 0.552 nan 8.210 nan 0.000 0.441 48 T N 5.947 120.566 114.554 0.108 0.000 2.812 48 T HA 0.509 4.859 4.350 0.001 0.000 0.282 48 T C -1.081 173.750 174.700 0.219 0.000 0.990 48 T CA -0.514 61.594 62.100 0.014 0.000 0.960 48 T CB 0.856 69.679 68.868 -0.075 0.000 0.948 48 T HN 0.613 nan 8.240 nan 0.000 0.438 49 W N 2.302 123.608 121.300 0.011 0.000 3.031 49 W HA 0.637 5.297 4.660 -0.000 0.000 0.337 49 W C -1.526 175.129 176.519 0.226 0.000 1.187 49 W CA -1.371 56.079 57.345 0.175 0.000 1.166 49 W CB 1.305 30.895 29.460 0.217 0.000 1.437 49 W HN 0.499 nan 8.180 nan 0.000 0.551 50 K N 2.077 122.694 120.400 0.361 0.000 2.262 50 K HA 0.297 4.617 4.320 0.001 0.000 0.282 50 K C 0.134 176.662 176.600 -0.119 0.000 1.066 50 K CA -0.412 55.917 56.287 0.070 0.000 0.901 50 K CB 1.142 33.763 32.500 0.201 0.000 1.089 50 K HN 0.432 nan 8.250 nan 0.000 0.476 51 L N 2.937 123.858 121.223 -0.503 0.000 2.202 51 L HA 0.200 4.540 4.340 0.001 0.000 0.205 51 L C 0.465 177.228 176.870 -0.178 0.000 1.083 51 L CA 1.111 55.721 54.840 -0.383 0.000 0.790 51 L CB -0.136 41.614 42.059 -0.515 0.000 0.942 51 L HN 0.831 nan 8.230 nan 0.000 0.452 52 D N -2.354 117.880 120.400 -0.277 0.000 2.809 52 D HA 0.142 4.782 4.640 0.001 0.000 0.336 52 D C -1.260 174.864 176.300 -0.292 0.000 1.367 52 D CA -0.771 53.109 54.000 -0.201 0.000 0.815 52 D CB 0.785 41.495 40.800 -0.151 0.000 1.381 52 D HN -0.007 nan 8.370 nan 0.000 0.471 53 K N 1.064 121.350 120.400 -0.192 0.000 2.466 53 K HA 0.171 4.492 4.320 0.001 0.000 0.278 53 K C -0.165 176.282 176.600 -0.256 0.000 1.048 53 K CA 0.604 56.782 56.287 -0.181 0.000 1.088 53 K CB 0.374 32.818 32.500 -0.094 0.000 0.884 53 K HN 0.602 nan 8.250 nan 0.000 0.478 54 D N 0.512 120.727 120.400 -0.309 0.000 3.059 54 D HA -0.203 4.437 4.640 0.001 0.000 0.220 54 D C -1.352 174.660 176.300 -0.481 0.000 1.169 54 D CA 1.095 54.939 54.000 -0.260 0.000 0.902 54 D CB -0.523 40.229 40.800 -0.079 0.000 1.116 54 D HN 0.502 nan 8.370 nan 0.000 0.417 55 L N 0.937 121.638 121.223 -0.869 0.000 2.372 55 L HA 0.675 5.015 4.340 0.001 0.000 0.274 55 L C -1.271 174.979 176.870 -1.033 0.000 0.988 55 L CA -0.526 53.899 54.840 -0.691 0.000 0.833 55 L CB 0.973 42.784 42.059 -0.413 0.000 1.236 55 L HN -0.001 nan 8.230 nan 0.000 0.410 56 F N 2.433 122.251 119.950 -0.221 0.000 2.593 56 F HA 0.674 5.201 4.527 0.000 0.000 0.320 56 F C -0.112 175.429 175.800 -0.432 0.000 1.060 56 F CA -0.615 57.172 58.000 -0.355 0.000 0.940 56 F CB 1.914 40.756 39.000 -0.263 0.000 1.268 56 F HN 0.420 nan 8.300 nan 0.000 0.475 57 Q N 0.468 119.983 119.800 -0.476 0.000 2.397 57 Q HA 0.492 4.832 4.340 0.001 0.000 0.275 57 Q C -1.993 173.785 176.000 -0.369 0.000 1.090 57 Q CA -0.884 54.689 55.803 -0.383 0.000 0.809 57 Q CB 1.926 30.364 28.738 -0.500 0.000 1.362 57 Q HN 0.772 nan 8.270 nan 0.000 0.431 58 H N 0.609 119.720 119.070 0.070 0.000 2.505 58 H HA 0.531 5.087 4.556 0.001 0.000 0.338 58 H C -1.084 174.326 175.328 0.138 0.000 1.057 58 H CA -0.515 55.598 56.048 0.107 0.000 1.202 58 H CB 1.791 31.594 29.762 0.068 0.000 1.466 58 H HN 0.253 nan 8.280 nan 0.000 0.499 59 V N 2.344 122.396 119.914 0.230 0.000 2.555 59 V HA 0.165 4.285 4.120 0.001 0.000 0.302 59 V C -0.075 176.106 176.094 0.145 0.000 1.038 59 V CA -0.932 61.484 62.300 0.192 0.000 0.887 59 V CB 2.021 33.960 31.823 0.194 0.000 0.991 59 V HN 0.784 nan 8.190 nan 0.000 0.434 60 D N 2.955 123.442 120.400 0.145 0.000 2.255 60 D HA 0.501 5.141 4.640 0.001 0.000 0.249 60 D C -0.698 175.689 176.300 0.145 0.000 1.078 60 D CA -0.066 54.025 54.000 0.153 0.000 0.896 60 D CB 1.019 41.918 40.800 0.165 0.000 1.194 60 D HN 0.452 nan 8.370 nan 0.000 0.429 61 I N 2.973 123.631 120.570 0.146 0.000 2.382 61 I HA 0.205 4.375 4.170 0.001 0.000 0.286 61 I C -0.606 175.548 176.117 0.063 0.000 1.002 61 I CA -0.867 60.488 61.300 0.092 0.000 1.135 61 I CB 1.739 39.765 38.000 0.044 0.000 1.288 61 I HN 0.365 nan 8.210 nan 0.000 0.448 62 Q N 6.372 126.173 119.800 0.001 0.000 2.314 62 Q HA 0.360 4.700 4.340 0.001 0.000 0.259 62 Q C -0.768 175.143 176.000 -0.149 0.000 0.951 62 Q CA -0.268 55.419 55.803 -0.194 0.000 0.909 62 Q CB 1.325 30.004 28.738 -0.097 0.000 1.236 62 Q HN 0.531 nan 8.270 nan 0.000 0.444 66 K N 0.374 120.767 120.400 -0.012 0.000 2.632 66 K HA 0.575 4.896 4.320 0.001 0.000 0.267 66 K C -0.110 176.482 176.600 -0.014 0.000 1.028 66 K CA -0.169 56.108 56.287 -0.015 0.000 1.045 66 K CB 1.259 33.745 32.500 -0.024 0.000 1.400 66 K HN 0.012 nan 8.250 nan 0.000 0.522 67 E N -0.694 119.495 120.200 -0.019 0.000 2.429 67 E HA 0.052 4.402 4.350 0.001 0.000 0.277 67 E C -1.500 175.084 176.600 -0.026 0.000 1.130 67 E CA -0.833 55.556 56.400 -0.018 0.000 0.875 67 E CB 0.736 30.427 29.700 -0.014 0.000 1.443 67 E HN 0.897 nan 8.360 nan 0.000 0.444 74 K N -1.323 119.091 120.400 0.023 0.000 2.242 74 K HA 0.322 4.643 4.320 0.001 0.000 0.200 74 K C 0.348 176.991 176.600 0.071 0.000 1.050 74 K CA 0.665 56.979 56.287 0.046 0.000 0.981 74 K CB 0.661 33.180 32.500 0.032 0.000 0.795 74 K HN 0.157 nan 8.250 nan 0.000 0.477 75 V N 2.737 122.681 119.914 0.050 0.000 2.487 75 V HA 0.333 4.454 4.120 0.001 0.000 0.298 75 V C -0.712 175.411 176.094 0.049 0.000 1.028 75 V CA -0.780 61.557 62.300 0.062 0.000 0.860 75 V CB 1.686 33.532 31.823 0.038 0.000 0.991 75 V HN 0.097 nan 8.190 nan 0.000 0.427 76 L N 5.251 126.525 121.223 0.085 0.000 2.322 76 L HA 0.742 5.083 4.340 0.001 0.000 0.281 76 L C -0.758 176.186 176.870 0.124 0.000 1.014 76 L CA -0.847 54.044 54.840 0.086 0.000 0.815 76 L CB 2.054 44.170 42.059 0.095 0.000 1.247 76 L HN 0.338 nan 8.230 nan 0.000 0.421 77 V N 3.663 123.627 119.914 0.083 0.000 2.540 77 V HA 0.552 4.672 4.120 0.001 0.000 0.302 77 V C -0.320 175.844 176.094 0.116 0.000 1.035 77 V CA -0.624 61.726 62.300 0.082 0.000 0.873 77 V CB 2.343 34.187 31.823 0.035 0.000 0.992 77 V HN 0.457 nan 8.190 nan 0.000 0.428 78 V N 3.674 123.678 119.914 0.151 0.000 2.524 78 V HA 0.507 4.628 4.120 0.001 0.000 0.297 78 V C 0.045 176.217 176.094 0.130 0.000 1.035 78 V CA -0.672 61.728 62.300 0.167 0.000 0.867 78 V CB 1.567 33.538 31.823 0.245 0.000 1.004 78 V HN 0.938 nan 8.190 nan 0.000 0.426 79 E N 3.454 123.720 120.200 0.111 0.000 2.328 79 E HA -0.295 4.056 4.350 0.001 0.000 0.233 79 E C 1.349 177.977 176.600 0.047 0.000 1.219 79 E CA 1.192 57.644 56.400 0.086 0.000 0.717 79 E CB -1.365 28.394 29.700 0.098 0.000 1.210 79 E HN 1.698 nan 8.360 nan 0.000 0.381 80 G N -0.317 108.505 108.800 0.035 0.000 2.205 80 G HA2 -0.403 3.558 3.960 0.001 0.000 0.261 80 G HA3 -0.403 3.558 3.960 0.001 0.000 0.261 80 G C 0.261 175.137 174.900 -0.039 0.000 0.980 80 G CA 0.839 45.941 45.100 0.003 0.000 0.632 80 G HN 0.412 nan 8.290 nan 0.000 0.533 81 Q N 0.886 120.655 119.800 -0.052 0.000 2.267 81 Q HA 0.597 4.938 4.340 0.001 0.000 0.255 81 Q C 0.581 176.405 176.000 -0.294 0.000 0.923 81 Q CA -0.522 55.169 55.803 -0.186 0.000 0.925 81 Q CB 0.538 29.175 28.738 -0.168 0.000 1.195 81 Q HN 0.458 nan 8.270 nan 0.000 0.417 82 R N 3.490 123.755 120.500 -0.392 0.000 2.457 82 R HA 0.400 4.740 4.340 0.001 0.000 0.284 82 R C -1.260 174.694 176.300 -0.577 0.000 1.024 82 R CA -0.149 55.761 56.100 -0.317 0.000 1.025 82 R CB 0.557 30.761 30.300 -0.159 0.000 1.063 82 R HN 0.734 nan 8.270 nan 0.000 0.493 83 Y N 0.198 120.501 120.300 0.005 0.000 2.625 83 Y HA 0.196 4.747 4.550 0.002 0.000 0.338 83 Y C 0.439 176.352 175.900 0.022 0.000 1.123 83 Y CA -0.688 57.398 58.100 -0.022 0.000 1.046 83 Y CB 1.626 40.043 38.460 -0.072 0.000 1.299 83 Y HN 0.813 nan 8.280 nan 0.000 0.464 84 H N -2.314 116.864 119.070 0.180 0.000 2.893 84 H HA 0.489 5.045 4.556 0.001 0.000 0.270 84 H C -1.050 174.323 175.328 0.074 0.000 1.095 84 H CA -0.254 55.849 56.048 0.092 0.000 1.186 84 H CB 1.152 30.949 29.762 0.058 0.000 1.562 84 H HN 0.463 nan 8.280 nan 0.000 0.536 85 D N -0.350 119.929 120.400 -0.202 0.000 2.927 85 D HA 0.106 4.746 4.640 0.001 0.000 0.219 85 D C 0.563 176.780 176.300 -0.138 0.000 1.248 85 D CA -0.735 53.191 54.000 -0.124 0.000 0.861 85 D CB 1.819 42.532 40.800 -0.146 0.000 1.677 85 D HN 0.066 nan 8.370 nan 0.000 0.511 86 L N 2.757 123.932 121.223 -0.081 0.000 2.081 86 L HA -0.088 4.253 4.340 0.001 0.000 0.212 86 L C 1.177 177.965 176.870 -0.137 0.000 1.080 86 L CA 2.051 56.822 54.840 -0.114 0.000 0.754 86 L CB -0.395 41.618 42.059 -0.076 0.000 0.893 86 L HN 0.547 nan 8.230 nan 0.000 0.433 87 D N -0.823 119.541 120.400 -0.060 0.000 2.218 87 D HA -0.204 4.436 4.640 0.001 0.000 0.204 87 D C 2.135 178.362 176.300 -0.121 0.000 0.976 87 D CA 1.078 55.066 54.000 -0.019 0.000 0.853 87 D CB -0.035 40.788 40.800 0.038 0.000 0.939 87 D HN 0.594 nan 8.370 nan 0.000 0.481 88 Q N -0.053 119.615 119.800 -0.220 0.000 2.170 88 Q HA -0.057 4.283 4.340 0.001 0.000 0.203 88 Q C 2.369 178.069 176.000 -0.499 0.000 0.976 88 Q CA 0.662 56.288 55.803 -0.295 0.000 0.858 88 Q CB 0.115 28.687 28.738 -0.278 0.000 0.907 88 Q HN 0.375 nan 8.270 nan 0.000 0.433 89 I N 0.313 120.524 120.570 -0.600 0.000 2.286 89 I HA -0.228 3.942 4.170 0.001 0.000 0.245 89 I C 1.955 177.905 176.117 -0.278 0.000 1.104 89 I CA 0.558 61.526 61.300 -0.554 0.000 1.397 89 I CB -0.217 37.516 38.000 -0.444 0.000 1.072 89 I HN 0.213 nan 8.210 nan 0.000 0.417 90 I N 0.481 120.924 120.570 -0.211 0.000 2.179 90 I HA -0.214 3.956 4.170 0.001 0.000 0.242 90 I C 2.697 178.753 176.117 -0.103 0.000 1.088 90 I CA 1.474 62.705 61.300 -0.115 0.000 1.357 90 I CB -1.194 36.800 38.000 -0.011 0.000 1.051 90 I HN 0.066 nan 8.210 nan 0.000 0.409 91 V N 1.062 120.913 119.914 -0.105 0.000 2.287 91 V HA -0.285 3.836 4.120 0.001 0.000 0.248 91 V C 2.675 178.682 176.094 -0.145 0.000 1.053 91 V CA 2.148 64.397 62.300 -0.084 0.000 1.027 91 V CB -0.694 31.088 31.823 -0.069 0.000 0.646 91 V HN 0.359 nan 8.190 nan 0.000 0.447 92 E N -0.079 119.991 120.200 -0.216 0.000 2.058 92 E HA -0.245 4.105 4.350 0.001 0.000 0.194 92 E C 1.960 178.253 176.600 -0.512 0.000 0.997 92 E CA 1.962 58.176 56.400 -0.310 0.000 0.801 92 E CB -0.483 29.026 29.700 -0.319 0.000 0.746 92 E HN 0.699 nan 8.360 nan 0.000 0.450 93 Y N -0.147 119.806 120.300 -0.578 0.000 2.439 93 Y HA 0.044 4.594 4.550 0.000 0.000 0.292 93 Y C 2.094 177.730 175.900 -0.439 0.000 1.130 93 Y CA 0.760 58.360 58.100 -0.834 0.000 1.254 93 Y CB -0.009 37.393 38.460 -1.762 0.000 1.000 93 Y HN 0.065 nan 8.280 nan 0.000 0.554 94 L N -0.639 120.535 121.223 -0.082 0.000 2.109 94 L HA -0.200 4.140 4.340 0.001 0.000 0.207 94 L C 2.337 179.208 176.870 0.002 0.000 1.086 94 L CA 0.964 55.875 54.840 0.118 0.000 0.760 94 L CB -0.346 41.783 42.059 0.115 0.000 0.910 94 L HN 0.213 nan 8.230 nan 0.000 0.437 95 Q N -0.374 119.373 119.800 -0.088 0.000 2.124 95 Q HA -0.228 4.113 4.340 0.001 0.000 0.202 95 Q C 1.828 177.755 176.000 -0.121 0.000 0.977 95 Q CA 1.627 57.374 55.803 -0.093 0.000 0.850 95 Q CB -0.450 28.217 28.738 -0.118 0.000 0.901 95 Q HN 0.492 nan 8.270 nan 0.000 0.429 96 N N 1.244 119.813 118.700 -0.220 0.000 2.142 96 N HA -0.159 4.581 4.740 0.001 0.000 0.186 96 N C 1.645 177.091 175.510 -0.106 0.000 1.023 96 N CA 1.396 54.298 53.050 -0.246 0.000 0.852 96 N CB -0.015 38.165 38.487 -0.512 0.000 0.998 96 N HN 0.121 nan 8.380 nan 0.000 0.424 97 K N 0.163 120.544 120.400 -0.031 0.000 2.057 97 K HA -0.060 4.261 4.320 0.001 0.000 0.207 97 K C 1.892 178.527 176.600 0.059 0.000 1.049 97 K CA 1.236 57.572 56.287 0.083 0.000 0.931 97 K CB -0.152 32.462 32.500 0.189 0.000 0.714 97 K HN 0.248 nan 8.250 nan 0.000 0.440 98 I N 0.486 121.077 120.570 0.034 0.000 2.252 98 I HA -0.253 3.917 4.170 0.001 0.000 0.245 98 I C 2.744 178.868 176.117 0.012 0.000 1.102 98 I CA 1.027 62.343 61.300 0.026 0.000 1.385 98 I CB -0.288 37.722 38.000 0.017 0.000 1.064 98 I HN 0.235 nan 8.210 nan 0.000 0.414 99 R N 1.332 121.826 120.500 -0.010 0.000 2.091 99 R HA -0.168 4.173 4.340 0.001 0.000 0.238 99 R C 2.327 178.630 176.300 0.004 0.000 1.136 99 R CA 1.456 57.548 56.100 -0.014 0.000 0.959 99 R CB -0.192 30.083 30.300 -0.041 0.000 0.856 99 R HN 0.329 nan 8.270 nan 0.000 0.437 100 L N 0.523 121.757 121.223 0.018 0.000 2.131 100 L HA -0.179 4.161 4.340 0.001 0.000 0.210 100 L C 2.383 179.276 176.870 0.039 0.000 1.092 100 L CA 0.459 55.324 54.840 0.041 0.000 0.759 100 L CB -0.385 41.721 42.059 0.079 0.000 0.903 100 L HN 0.264 nan 8.230 nan 0.000 0.435 101 L N -0.037 121.208 121.223 0.038 0.000 2.191 101 L HA -0.165 4.176 4.340 0.001 0.000 0.212 101 L C 1.748 178.631 176.870 0.023 0.000 1.103 101 L CA 1.787 56.647 54.840 0.034 0.000 0.769 101 L CB -0.520 41.560 42.059 0.036 0.000 0.908 101 L HN 0.254 nan 8.230 nan 0.000 0.438 102 N N -1.121 117.590 118.700 0.018 0.000 2.349 102 N HA 0.092 4.832 4.740 0.001 0.000 0.202 102 N C -0.266 175.250 175.510 0.011 0.000 1.041 102 N CA 0.494 53.551 53.050 0.012 0.000 0.970 102 N CB 0.005 38.497 38.487 0.008 0.000 1.173 102 N HN 0.236 nan 8.380 nan 0.000 0.493 103 E N 0.000 120.205 120.200 0.008 0.000 2.725 103 E HA 0.000 4.351 4.350 0.001 0.000 0.291 103 E CA 0.000 56.404 56.400 0.007 0.000 0.976 103 E CB 0.000 29.707 29.700 0.012 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440