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 2x5h_1_B DATA FIRST_RESID 0 DATA SEQUENCE GMASLKEIID ELGKQAKEQN KIASRIMKIK GIKRIVVQLN AVPQDGKIRY DATA SEQUENCE SMTIHSQNNF RKQIGITPQD AEDLKLIAEF LEKYSDFLNE YV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.892 174.900 -0.013 0.000 0.946 0 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 1 M N 0.389 119.980 119.600 -0.014 0.000 2.132 1 M HA -0.001 4.479 4.480 0.000 0.000 0.263 1 M C 2.867 179.156 176.300 -0.019 0.000 1.065 1 M CA 2.117 57.406 55.300 -0.019 0.000 1.122 1 M CB -0.388 32.200 32.600 -0.019 0.000 1.365 1 M HN 0.638 nan 8.290 nan 0.000 0.411 2 A N -0.073 122.738 122.820 -0.014 0.000 1.883 2 A HA -0.180 4.140 4.320 0.000 0.000 0.217 2 A C 2.274 179.852 177.584 -0.010 0.000 1.186 2 A CA 2.370 54.400 52.037 -0.011 0.000 0.624 2 A CB -0.901 18.095 19.000 -0.007 0.000 0.822 2 A HN 0.468 nan 8.150 nan 0.000 0.444 3 S N -0.603 115.092 115.700 -0.008 0.000 2.368 3 S HA -0.116 4.354 4.470 0.000 0.000 0.224 3 S C 1.844 176.439 174.600 -0.009 0.000 1.029 3 S CA 1.343 59.540 58.200 -0.006 0.000 0.988 3 S CB -0.437 62.762 63.200 -0.003 0.000 0.838 3 S HN 0.414 nan 8.310 nan 0.000 0.462 4 L N 2.059 123.273 121.223 -0.016 0.000 2.046 4 L HA -0.023 4.317 4.340 0.000 0.000 0.208 4 L C 2.194 179.042 176.870 -0.038 0.000 1.077 4 L CA 1.821 56.645 54.840 -0.026 0.000 0.747 4 L CB -0.608 41.431 42.059 -0.032 0.000 0.896 4 L HN 0.169 nan 8.230 nan 0.000 0.432 5 K N -0.762 119.616 120.400 -0.036 0.000 2.057 5 K HA -0.249 4.071 4.320 0.000 0.000 0.207 5 K C 2.069 178.653 176.600 -0.027 0.000 1.049 5 K CA 1.430 57.691 56.287 -0.043 0.000 0.931 5 K CB -0.069 32.411 32.500 -0.034 0.000 0.714 5 K HN 0.334 nan 8.250 nan 0.000 0.440 6 E N 1.157 121.349 120.200 -0.013 0.000 2.085 6 E HA -0.193 4.157 4.350 0.000 0.000 0.194 6 E C 1.665 178.270 176.600 0.009 0.000 0.994 6 E CA 1.683 58.083 56.400 0.000 0.000 0.801 6 E CB -0.246 29.456 29.700 0.003 0.000 0.743 6 E HN 0.432 nan 8.360 nan 0.000 0.453 7 I N 0.211 120.784 120.570 0.005 0.000 2.179 7 I HA -0.238 3.932 4.170 0.000 0.000 0.242 7 I C 2.440 178.575 176.117 0.031 0.000 1.088 7 I CA 1.126 62.438 61.300 0.020 0.000 1.357 7 I CB -0.316 37.693 38.000 0.015 0.000 1.051 7 I HN 0.170 nan 8.210 nan 0.000 0.409 8 I N 0.709 121.268 120.570 -0.018 0.000 2.163 8 I HA -0.319 3.851 4.170 0.000 0.000 0.243 8 I C 2.136 178.286 176.117 0.055 0.000 1.085 8 I CA 1.467 62.728 61.300 -0.064 0.000 1.347 8 I CB -0.532 37.310 38.000 -0.263 0.000 1.044 8 I HN 0.282 nan 8.210 nan 0.000 0.408 9 D N 0.415 120.833 120.400 0.029 0.000 2.097 9 D HA -0.198 4.442 4.640 0.000 0.000 0.197 9 D C 2.087 178.430 176.300 0.073 0.000 0.984 9 D CA 1.042 55.077 54.000 0.058 0.000 0.826 9 D CB -0.309 40.508 40.800 0.027 0.000 0.973 9 D HN 0.309 nan 8.370 nan 0.000 0.460 10 E N 1.007 121.242 120.200 0.058 0.000 2.051 10 E HA -0.127 4.223 4.350 0.000 0.000 0.192 10 E C 2.486 179.128 176.600 0.070 0.000 0.991 10 E CA 0.435 56.867 56.400 0.054 0.000 0.799 10 E CB -0.271 29.454 29.700 0.042 0.000 0.748 10 E HN 0.275 nan 8.360 nan 0.000 0.449 11 L N -0.003 121.280 121.223 0.100 0.000 2.042 11 L HA -0.173 4.167 4.340 0.000 0.000 0.210 11 L C 2.643 179.575 176.870 0.104 0.000 1.076 11 L CA 1.420 56.329 54.840 0.115 0.000 0.749 11 L CB -0.826 41.343 42.059 0.184 0.000 0.893 11 L HN 0.248 nan 8.230 nan 0.000 0.432 12 G N -0.298 108.603 108.800 0.168 0.000 2.418 12 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 12 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 12 G C 1.687 176.617 174.900 0.050 0.000 1.158 12 G CA 0.851 46.019 45.100 0.114 0.000 0.771 12 G HN 0.275 nan 8.290 nan 0.000 0.545 13 K N -0.140 120.295 120.400 0.057 0.000 2.026 13 K HA -0.110 4.210 4.320 0.000 0.000 0.208 13 K C 2.606 179.219 176.600 0.022 0.000 1.048 13 K CA 1.440 57.748 56.287 0.034 0.000 0.929 13 K CB -0.217 32.304 32.500 0.035 0.000 0.713 13 K HN 0.364 nan 8.250 nan 0.000 0.439 14 Q N -0.330 119.485 119.800 0.026 0.000 2.045 14 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 14 Q C 2.081 178.084 176.000 0.004 0.000 0.991 14 Q CA 1.891 57.704 55.803 0.018 0.000 0.851 14 Q CB -0.216 28.537 28.738 0.025 0.000 0.911 14 Q HN 0.456 nan 8.270 nan 0.000 0.418 15 A N 0.945 123.761 122.820 -0.006 0.000 1.908 15 A HA -0.253 4.067 4.320 0.000 0.000 0.218 15 A C 1.965 179.534 177.584 -0.025 0.000 1.181 15 A CA 1.859 53.879 52.037 -0.028 0.000 0.627 15 A CB -0.462 18.498 19.000 -0.068 0.000 0.818 15 A HN 0.268 nan 8.150 nan 0.000 0.445 16 K N -0.344 120.045 120.400 -0.019 0.000 2.001 16 K HA -0.150 4.170 4.320 0.000 0.000 0.208 16 K C 1.992 178.589 176.600 -0.006 0.000 1.048 16 K CA 1.634 57.913 56.287 -0.013 0.000 0.932 16 K CB -0.199 32.298 32.500 -0.005 0.000 0.715 16 K HN 0.588 nan 8.250 nan 0.000 0.437 17 E N 0.060 120.260 120.200 -0.000 0.000 2.110 17 E HA -0.193 4.157 4.350 0.000 0.000 0.193 17 E C 1.704 178.304 176.600 -0.000 0.000 0.988 17 E CA 1.184 57.585 56.400 0.002 0.000 0.804 17 E CB 0.148 29.851 29.700 0.006 0.000 0.745 17 E HN 0.404 nan 8.360 nan 0.000 0.458 18 Q N -0.029 119.771 119.800 -0.001 0.000 2.282 18 Q HA 0.099 4.439 4.340 0.000 0.000 0.206 18 Q C -0.507 175.490 176.000 -0.006 0.000 0.878 18 Q CA -0.277 55.525 55.803 -0.002 0.000 0.944 18 Q CB 0.629 29.367 28.738 0.001 0.000 1.100 18 Q HN 0.151 nan 8.270 nan 0.000 0.509 19 N N 2.591 121.286 118.700 -0.009 0.000 2.696 19 N HA -0.172 4.568 4.740 0.000 0.000 0.256 19 N C -1.111 174.391 175.510 -0.014 0.000 1.031 19 N CA 1.545 54.587 53.050 -0.013 0.000 0.730 19 N CB -0.934 37.547 38.487 -0.010 0.000 0.894 19 N HN 0.507 nan 8.380 nan 0.000 0.544 20 K N -1.735 118.654 120.400 -0.018 0.000 2.607 20 K HA 0.469 4.789 4.320 0.000 0.000 0.287 20 K C -0.633 175.952 176.600 -0.026 0.000 0.996 20 K CA -0.906 55.371 56.287 -0.017 0.000 0.876 20 K CB 0.954 33.449 32.500 -0.009 0.000 1.496 20 K HN -0.019 nan 8.250 nan 0.000 0.415 21 I N 1.856 122.411 120.570 -0.024 0.000 2.587 21 I HA 0.170 4.341 4.170 0.000 0.000 0.284 21 I C 0.051 176.161 176.117 -0.011 0.000 1.134 21 I CA 0.031 61.315 61.300 -0.027 0.000 1.410 21 I CB 0.919 38.907 38.000 -0.021 0.000 1.392 21 I HN 0.713 nan 8.210 nan 0.000 0.545 22 A N 5.428 128.241 122.820 -0.012 0.000 2.337 22 A HA 0.816 5.136 4.320 0.000 0.000 0.329 22 A C -0.400 177.204 177.584 0.033 0.000 1.146 22 A CA -0.375 51.671 52.037 0.015 0.000 0.800 22 A CB 1.145 20.155 19.000 0.017 0.000 1.220 22 A HN 0.636 nan 8.150 nan 0.000 0.472 23 S N 0.096 115.828 115.700 0.052 0.000 2.570 23 S HA 0.831 5.301 4.470 0.000 0.000 0.286 23 S C -0.571 174.077 174.600 0.080 0.000 1.099 23 S CA -0.667 57.575 58.200 0.070 0.000 0.913 23 S CB 1.881 65.124 63.200 0.072 0.000 1.085 23 S HN 0.788 nan 8.310 nan 0.000 0.480 24 R N 1.159 121.708 120.500 0.082 0.000 2.564 24 R HA 0.553 4.893 4.340 0.000 0.000 0.284 24 R C -1.682 174.657 176.300 0.066 0.000 1.031 24 R CA -0.401 55.745 56.100 0.075 0.000 0.904 24 R CB 0.662 31.000 30.300 0.064 0.000 1.199 24 R HN 0.700 nan 8.270 nan 0.000 0.443 25 I N 5.050 125.662 120.570 0.069 0.000 2.496 25 I HA 0.170 4.340 4.170 0.000 0.000 0.285 25 I C 0.475 176.603 176.117 0.017 0.000 1.080 25 I CA -0.199 61.123 61.300 0.036 0.000 1.404 25 I CB 0.859 38.889 38.000 0.051 0.000 1.403 25 I HN 0.393 nan 8.210 nan 0.000 0.539 26 M N 6.083 125.679 119.600 -0.007 0.000 2.238 26 M HA 0.160 4.640 4.480 0.000 0.000 0.347 26 M C -0.068 176.226 176.300 -0.011 0.000 1.173 26 M CA -0.244 55.050 55.300 -0.009 0.000 1.147 26 M CB 0.349 32.937 32.600 -0.020 0.000 1.547 26 M HN 0.293 nan 8.290 nan 0.000 0.455 27 K N 4.460 124.857 120.400 -0.004 0.000 2.257 27 K HA 0.511 4.831 4.320 0.000 0.000 0.270 27 K C -0.562 176.033 176.600 -0.008 0.000 1.098 27 K CA -0.011 56.275 56.287 -0.003 0.000 0.943 27 K CB 0.095 32.598 32.500 0.004 0.000 1.316 27 K HN 0.621 nan 8.250 nan 0.000 0.447 28 I N 2.500 123.062 120.570 -0.014 0.000 2.354 28 I HA 0.171 4.341 4.170 0.000 0.000 0.286 28 I C 0.536 176.646 176.117 -0.011 0.000 1.007 28 I CA -0.823 60.468 61.300 -0.015 0.000 1.167 28 I CB 1.397 39.383 38.000 -0.023 0.000 1.320 28 I HN 0.260 nan 8.210 nan 0.000 0.458 29 K N 4.990 125.386 120.400 -0.007 0.000 2.448 29 K HA 0.225 4.546 4.320 0.000 0.000 0.278 29 K C 1.077 177.674 176.600 -0.005 0.000 1.009 29 K CA 1.131 57.416 56.287 -0.004 0.000 0.995 29 K CB 0.447 32.945 32.500 -0.003 0.000 0.917 29 K HN 0.918 nan 8.250 nan 0.000 0.481 30 G N 3.603 112.401 108.800 -0.003 0.000 2.195 30 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 30 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 30 G C 0.131 175.029 174.900 -0.004 0.000 0.984 30 G CA -0.117 44.982 45.100 -0.003 0.000 0.633 30 G HN 0.537 nan 8.290 nan 0.000 0.525 31 I N 1.062 121.627 120.570 -0.008 0.000 2.556 31 I HA 0.198 4.368 4.170 0.000 0.000 0.284 31 I C 1.379 177.491 176.117 -0.007 0.000 1.114 31 I CA 0.621 61.913 61.300 -0.013 0.000 1.418 31 I CB 1.248 39.232 38.000 -0.027 0.000 1.394 31 I HN 0.170 nan 8.210 nan 0.000 0.552 32 K N 4.370 124.768 120.400 -0.004 0.000 2.287 32 K HA 0.132 4.453 4.320 0.000 0.000 0.199 32 K C 1.540 178.144 176.600 0.007 0.000 1.061 32 K CA 0.338 56.627 56.287 0.004 0.000 0.976 32 K CB 0.945 33.449 32.500 0.006 0.000 0.898 32 K HN 0.497 nan 8.250 nan 0.000 0.492 33 R N -0.275 120.224 120.500 -0.002 0.000 3.062 33 R HA 0.277 4.617 4.340 0.000 0.000 0.161 33 R C -0.370 175.915 176.300 -0.025 0.000 0.778 33 R CA -0.007 56.095 56.100 0.004 0.000 1.168 33 R CB 0.899 31.208 30.300 0.015 0.000 1.618 33 R HN -0.086 nan 8.270 nan 0.000 0.566 34 I N 4.098 124.640 120.570 -0.047 0.000 2.301 34 I HA 0.205 4.375 4.170 0.000 0.000 0.292 34 I C 0.052 176.075 176.117 -0.157 0.000 1.046 34 I CA -0.792 60.452 61.300 -0.095 0.000 1.282 34 I CB 1.538 39.503 38.000 -0.058 0.000 1.409 34 I HN -0.049 nan 8.210 nan 0.000 0.484 35 V N 5.069 124.799 119.914 -0.307 0.000 2.850 35 V HA 0.619 4.739 4.120 0.000 0.000 0.315 35 V C -0.155 175.704 176.094 -0.392 0.000 1.064 35 V CA -0.668 61.426 62.300 -0.343 0.000 0.979 35 V CB 1.943 33.529 31.823 -0.395 0.000 1.039 35 V HN 0.352 nan 8.190 nan 0.000 0.452 36 V N 3.179 122.952 119.914 -0.234 0.000 2.435 36 V HA 0.515 4.635 4.120 0.000 0.000 0.290 36 V C -0.121 175.906 176.094 -0.111 0.000 1.030 36 V CA -0.246 61.962 62.300 -0.152 0.000 0.881 36 V CB 1.216 32.992 31.823 -0.079 0.000 0.983 36 V HN 1.082 nan 8.190 nan 0.000 0.445 37 Q N 3.306 123.077 119.800 -0.049 0.000 2.353 37 Q HA 0.636 4.976 4.340 0.000 0.000 0.268 37 Q C -1.642 174.381 176.000 0.039 0.000 1.045 37 Q CA -0.818 54.999 55.803 0.022 0.000 0.811 37 Q CB 2.177 30.975 28.738 0.100 0.000 1.305 37 Q HN 0.665 nan 8.270 nan 0.000 0.447 38 L N 4.030 125.285 121.223 0.053 0.000 2.295 38 L HA 0.535 4.875 4.340 0.000 0.000 0.285 38 L C -1.475 175.459 176.870 0.106 0.000 1.035 38 L CA -0.045 54.844 54.840 0.082 0.000 0.806 38 L CB 1.330 43.435 42.059 0.077 0.000 1.214 38 L HN 0.644 nan 8.230 nan 0.000 0.426 39 N N 4.368 123.141 118.700 0.122 0.000 2.314 39 N HA 0.626 5.366 4.740 0.000 0.000 0.294 39 N C -1.183 174.356 175.510 0.048 0.000 1.029 39 N CA -0.479 52.618 53.050 0.077 0.000 0.845 39 N CB 2.081 40.591 38.487 0.037 0.000 1.321 39 N HN 0.715 nan 8.380 nan 0.000 0.481 40 A N 1.743 124.533 122.820 -0.050 0.000 2.249 40 A HA 0.552 4.872 4.320 0.000 0.000 0.314 40 A C -0.339 177.101 177.584 -0.241 0.000 1.290 40 A CA -0.557 51.279 52.037 -0.335 0.000 0.893 40 A CB 0.377 19.227 19.000 -0.250 0.000 1.165 40 A HN 0.402 nan 8.150 nan 0.000 0.530 41 V N 5.758 125.499 119.914 -0.288 0.000 2.350 41 V HA 0.368 4.488 4.120 0.000 0.000 0.285 41 V C -2.418 173.584 176.094 -0.153 0.000 1.014 41 V CA -1.670 60.535 62.300 -0.158 0.000 0.831 41 V CB 1.541 33.298 31.823 -0.109 0.000 1.000 41 V HN 0.792 nan 8.190 nan 0.000 0.433 42 P HA 0.363 nan 4.420 nan 0.000 0.281 42 P C -0.938 176.327 177.300 -0.059 0.000 1.252 42 P CA -0.290 62.760 63.100 -0.083 0.000 0.778 42 P CB 0.557 32.222 31.700 -0.058 0.000 0.895 43 Q N 1.817 121.587 119.800 -0.051 0.000 2.350 43 Q HA 0.182 4.522 4.340 0.000 0.000 0.255 43 Q C -0.831 175.154 176.000 -0.025 0.000 0.951 43 Q CA -0.519 55.264 55.803 -0.034 0.000 0.751 43 Q CB 1.336 30.055 28.738 -0.033 0.000 1.296 43 Q HN 0.489 nan 8.270 nan 0.000 0.453 44 D N 1.785 122.174 120.400 -0.019 0.000 2.699 44 D HA -0.221 4.419 4.640 0.000 0.000 0.239 44 D C 0.731 177.024 176.300 -0.012 0.000 1.136 44 D CA 1.352 55.344 54.000 -0.013 0.000 0.668 44 D CB -0.960 39.834 40.800 -0.010 0.000 1.060 44 D HN 1.141 nan 8.370 nan 0.000 0.429 45 G N -0.384 108.407 108.800 -0.015 0.000 2.176 45 G HA2 -0.333 3.627 3.960 0.000 0.000 0.253 45 G HA3 -0.333 3.627 3.960 0.000 0.000 0.253 45 G C 0.245 175.137 174.900 -0.013 0.000 0.979 45 G CA 0.833 45.926 45.100 -0.012 0.000 0.641 45 G HN 0.496 nan 8.290 nan 0.000 0.530 46 K N -0.245 120.144 120.400 -0.019 0.000 2.385 46 K HA 0.685 5.005 4.320 0.000 0.000 0.248 46 K C -0.475 176.096 176.600 -0.048 0.000 0.955 46 K CA -1.162 55.113 56.287 -0.019 0.000 0.816 46 K CB 1.788 34.284 32.500 -0.007 0.000 1.250 46 K HN 0.002 nan 8.250 nan 0.000 0.434 47 I N 2.924 123.457 120.570 -0.061 0.000 2.331 47 I HA 0.334 4.505 4.170 0.000 0.000 0.292 47 I C 0.242 176.249 176.117 -0.183 0.000 0.998 47 I CA -0.533 60.668 61.300 -0.165 0.000 1.267 47 I CB 0.815 38.691 38.000 -0.206 0.000 1.386 47 I HN 0.432 nan 8.210 nan 0.000 0.476 48 R N 5.387 125.738 120.500 -0.249 0.000 2.873 48 R HA 0.605 4.945 4.340 0.000 0.000 0.264 48 R C -1.313 174.778 176.300 -0.348 0.000 1.026 48 R CA -0.847 55.167 56.100 -0.144 0.000 1.002 48 R CB 1.700 31.970 30.300 -0.050 0.000 1.174 48 R HN 0.372 nan 8.270 nan 0.000 0.488 49 Y N -0.588 119.714 120.300 0.004 0.000 2.485 49 Y HA 0.382 4.931 4.550 -0.001 0.000 0.345 49 Y C 0.484 176.386 175.900 0.004 0.000 0.998 49 Y CA -0.500 57.602 58.100 0.004 0.000 1.059 49 Y CB 2.383 40.845 38.460 0.004 0.000 1.234 49 Y HN 0.688 nan 8.280 nan 0.000 0.461 50 S N 2.234 118.022 115.700 0.147 0.000 2.667 50 S HA 0.855 5.325 4.470 0.000 0.000 0.292 50 S C -1.098 173.554 174.600 0.087 0.000 1.126 50 S CA -0.975 57.279 58.200 0.089 0.000 0.881 50 S CB 2.078 65.305 63.200 0.045 0.000 1.132 50 S HN 0.632 nan 8.310 nan 0.000 0.492 51 M N 1.653 121.287 119.600 0.056 0.000 2.446 51 M HA 0.529 5.009 4.480 0.000 0.000 0.294 51 M C -1.224 175.095 176.300 0.031 0.000 1.158 51 M CA -0.400 54.926 55.300 0.042 0.000 0.899 51 M CB 2.806 35.423 32.600 0.028 0.000 1.687 51 M HN 1.043 nan 8.290 nan 0.000 0.455 52 T N 0.473 115.047 114.554 0.033 0.000 2.903 52 T HA 0.829 5.179 4.350 0.000 0.000 0.299 52 T C -0.580 174.136 174.700 0.027 0.000 1.093 52 T CA -0.915 61.209 62.100 0.040 0.000 1.002 52 T CB 1.652 70.556 68.868 0.059 0.000 1.127 52 T HN 0.669 nan 8.240 nan 0.000 0.488 53 I N 0.336 120.913 120.570 0.012 0.000 2.562 53 I HA 0.796 4.966 4.170 0.000 0.000 0.301 53 I C -0.278 175.837 176.117 -0.003 0.000 1.003 53 I CA -1.036 60.227 61.300 -0.062 0.000 1.127 53 I CB 1.760 39.723 38.000 -0.061 0.000 1.304 53 I HN 0.983 nan 8.210 nan 0.000 0.446 54 H N 1.798 120.790 119.070 -0.130 0.000 2.981 54 H HA 0.353 4.909 4.556 -0.000 0.000 0.327 54 H C -1.444 173.822 175.328 -0.103 0.000 1.342 54 H CA -0.923 55.050 56.048 -0.124 0.000 1.123 54 H CB 1.267 30.913 29.762 -0.194 0.000 1.851 54 H HN 0.653 nan 8.280 nan 0.000 0.531 55 S N 0.087 115.852 115.700 0.108 0.000 2.533 55 S HA -0.057 4.414 4.470 0.000 0.000 0.282 55 S C 1.235 175.972 174.600 0.229 0.000 1.304 55 S CA -0.035 58.228 58.200 0.105 0.000 1.063 55 S CB 0.778 64.053 63.200 0.125 0.000 0.881 55 S HN 0.699 nan 8.310 nan 0.000 0.493 56 Q N 3.663 123.556 119.800 0.157 0.000 2.226 56 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 56 Q C 1.132 177.342 176.000 0.350 0.000 0.975 56 Q CA 1.428 57.421 55.803 0.316 0.000 0.866 56 Q CB -0.031 28.811 28.738 0.174 0.000 0.915 56 Q HN 0.768 nan 8.270 nan 0.000 0.440 57 N N 0.563 119.393 118.700 0.217 0.000 2.354 57 N HA -0.072 4.668 4.740 0.000 0.000 0.179 57 N C -0.041 175.566 175.510 0.161 0.000 1.021 57 N CA 0.657 53.797 53.050 0.150 0.000 0.887 57 N CB 0.141 38.686 38.487 0.096 0.000 0.974 57 N HN 0.117 nan 8.380 nan 0.000 0.437 58 N N -0.237 118.608 118.700 0.241 0.000 2.629 58 N HA 0.089 4.829 4.740 0.000 0.000 0.277 58 N C -0.397 175.308 175.510 0.324 0.000 1.188 58 N CA -0.408 52.770 53.050 0.213 0.000 0.835 58 N CB 0.090 38.650 38.487 0.121 0.000 1.420 58 N HN -0.298 nan 8.380 nan 0.000 0.542 59 F N 1.829 121.777 119.950 -0.004 0.000 2.333 59 F HA 0.093 4.621 4.527 0.001 0.000 0.300 59 F C 2.010 177.704 175.800 -0.176 0.000 1.083 59 F CA 0.718 58.613 58.000 -0.175 0.000 1.395 59 F CB 0.094 38.930 39.000 -0.272 0.000 1.056 59 F HN 0.427 nan 8.300 nan 0.000 0.529 60 R N -0.135 120.427 120.500 0.103 0.000 2.235 60 R HA -0.032 4.308 4.340 0.000 0.000 0.213 60 R C 0.456 176.783 176.300 0.044 0.000 1.059 60 R CA 0.482 56.609 56.100 0.045 0.000 0.997 60 R CB -0.125 30.200 30.300 0.041 0.000 0.884 60 R HN -0.048 nan 8.270 nan 0.000 0.462 61 K N 2.905 123.349 120.400 0.073 0.000 2.220 61 K HA 0.047 4.368 4.320 0.000 0.000 0.283 61 K C -0.111 176.541 176.600 0.087 0.000 1.098 61 K CA 0.227 56.557 56.287 0.072 0.000 0.928 61 K CB 0.612 33.161 32.500 0.081 0.000 1.214 61 K HN 0.338 nan 8.250 nan 0.000 0.442 62 Q N 1.949 121.784 119.800 0.060 0.000 2.534 62 Q HA 0.648 4.988 4.340 0.000 0.000 0.290 62 Q C -1.088 174.935 176.000 0.038 0.000 0.991 62 Q CA -0.945 54.898 55.803 0.066 0.000 0.783 62 Q CB 1.580 30.343 28.738 0.041 0.000 1.470 62 Q HN 0.303 nan 8.270 nan 0.000 0.406 63 I N 0.770 121.362 120.570 0.036 0.000 2.607 63 I HA 0.475 4.645 4.170 0.000 0.000 0.290 63 I C 0.014 176.143 176.117 0.020 0.000 1.129 63 I CA -1.061 60.252 61.300 0.021 0.000 1.042 63 I CB 2.352 40.361 38.000 0.015 0.000 1.242 63 I HN 0.886 nan 8.210 nan 0.000 0.421 64 G N 6.217 115.027 108.800 0.016 0.000 2.398 64 G HA2 0.563 4.524 3.960 0.000 0.000 0.246 64 G HA3 0.563 4.524 3.960 0.000 0.000 0.246 64 G C -0.513 174.395 174.900 0.012 0.000 1.289 64 G CA -0.086 45.024 45.100 0.016 0.000 0.869 64 G HN 0.664 nan 8.290 nan 0.000 0.543 65 I N -0.843 119.734 120.570 0.013 0.000 3.074 65 I HA 0.911 5.081 4.170 0.000 0.000 0.310 65 I C -0.094 176.030 176.117 0.011 0.000 1.153 65 I CA -1.085 60.220 61.300 0.008 0.000 0.993 65 I CB 2.646 40.647 38.000 0.002 0.000 1.237 65 I HN 0.609 nan 8.210 nan 0.000 0.443 66 T N -1.080 113.478 114.554 0.007 0.000 2.865 66 T HA 0.592 4.942 4.350 0.000 0.000 0.294 66 T C -2.461 172.240 174.700 0.002 0.000 1.119 66 T CA -1.866 60.238 62.100 0.007 0.000 1.007 66 T CB 1.732 70.605 68.868 0.009 0.000 1.225 66 T HN 0.452 nan 8.240 nan 0.000 0.515 67 P HA -0.054 nan 4.420 nan 0.000 0.220 67 P C 1.177 178.475 177.300 -0.002 0.000 1.144 67 P CA 0.943 64.041 63.100 -0.003 0.000 0.800 67 P CB -0.008 31.689 31.700 -0.006 0.000 0.772 68 Q N -0.856 118.944 119.800 -0.000 0.000 2.437 68 Q HA -0.095 4.245 4.340 0.000 0.000 0.210 68 Q C 1.278 177.278 176.000 0.000 0.000 0.972 68 Q CA 0.981 56.784 55.803 0.000 0.000 0.903 68 Q CB -0.773 27.966 28.738 0.001 0.000 0.967 68 Q HN 0.332 nan 8.270 nan 0.000 0.486 69 D N -0.567 119.833 120.400 0.000 0.000 2.349 69 D HA 0.067 4.707 4.640 0.000 0.000 0.224 69 D C 1.353 177.654 176.300 0.001 0.000 1.029 69 D CA 0.586 54.586 54.000 0.000 0.000 0.879 69 D CB 0.228 41.028 40.800 0.000 0.000 0.906 69 D HN 0.255 nan 8.370 nan 0.000 0.528 70 A N 1.359 124.179 122.820 0.001 0.000 1.892 70 A HA -0.274 4.047 4.320 0.000 0.000 0.218 70 A C 2.170 179.757 177.584 0.005 0.000 1.188 70 A CA 1.864 53.903 52.037 0.002 0.000 0.631 70 A CB -0.406 18.594 19.000 0.000 0.000 0.822 70 A HN 0.135 nan 8.150 nan 0.000 0.447 71 E N 0.334 120.537 120.200 0.005 0.000 2.051 71 E HA -0.196 4.154 4.350 0.000 0.000 0.192 71 E C 1.480 178.086 176.600 0.010 0.000 0.991 71 E CA 1.773 58.177 56.400 0.008 0.000 0.799 71 E CB -0.352 29.351 29.700 0.006 0.000 0.748 71 E HN 0.538 nan 8.360 nan 0.000 0.449 72 D N -0.101 120.303 120.400 0.007 0.000 2.104 72 D HA -0.160 4.481 4.640 0.000 0.000 0.194 72 D C 2.023 178.331 176.300 0.014 0.000 0.994 72 D CA 1.104 55.108 54.000 0.006 0.000 0.830 72 D CB -0.264 40.535 40.800 -0.001 0.000 0.959 72 D HN 0.253 nan 8.370 nan 0.000 0.452 73 L N 0.378 121.609 121.223 0.014 0.000 2.046 73 L HA -0.166 4.174 4.340 0.000 0.000 0.208 73 L C 2.314 179.203 176.870 0.031 0.000 1.077 73 L CA 1.181 56.033 54.840 0.020 0.000 0.747 73 L CB -0.305 41.761 42.059 0.012 0.000 0.896 73 L HN 0.011 nan 8.230 nan 0.000 0.432 74 K N 0.100 120.516 120.400 0.027 0.000 2.097 74 K HA -0.104 4.217 4.320 0.000 0.000 0.205 74 K C 2.111 178.740 176.600 0.049 0.000 1.050 74 K CA 0.999 57.306 56.287 0.032 0.000 0.938 74 K CB -0.134 32.380 32.500 0.023 0.000 0.718 74 K HN 0.242 nan 8.250 nan 0.000 0.442 75 L N 0.802 122.054 121.223 0.048 0.000 2.083 75 L HA -0.168 4.172 4.340 0.000 0.000 0.209 75 L C 2.304 179.240 176.870 0.110 0.000 1.083 75 L CA 1.099 55.978 54.840 0.066 0.000 0.752 75 L CB -0.379 41.704 42.059 0.040 0.000 0.899 75 L HN 0.154 nan 8.230 nan 0.000 0.433 76 I N -0.181 120.445 120.570 0.093 0.000 2.252 76 I HA -0.262 3.908 4.170 0.000 0.000 0.245 76 I C 2.812 179.048 176.117 0.198 0.000 1.102 76 I CA 1.116 62.500 61.300 0.141 0.000 1.385 76 I CB -0.474 37.575 38.000 0.082 0.000 1.064 76 I HN 0.187 nan 8.210 nan 0.000 0.414 77 A N 0.534 123.427 122.820 0.122 0.000 1.940 77 A HA -0.239 4.081 4.320 0.000 0.000 0.219 77 A C 2.188 179.833 177.584 0.102 0.000 1.176 77 A CA 1.824 53.920 52.037 0.098 0.000 0.631 77 A CB -0.580 18.455 19.000 0.058 0.000 0.814 77 A HN 0.456 nan 8.150 nan 0.000 0.446 78 E N -1.509 118.757 120.200 0.111 0.000 2.106 78 E HA -0.120 4.230 4.350 0.000 0.000 0.192 78 E C 1.696 178.377 176.600 0.135 0.000 0.984 78 E CA 1.119 57.575 56.400 0.093 0.000 0.806 78 E CB -0.246 29.501 29.700 0.078 0.000 0.750 78 E HN 0.735 nan 8.360 nan 0.000 0.458 79 F N 1.395 121.391 119.950 0.077 0.000 2.102 79 F HA -0.165 4.363 4.527 0.002 0.000 0.298 79 F C 1.785 177.698 175.800 0.188 0.000 1.105 79 F CA 1.276 59.371 58.000 0.158 0.000 1.239 79 F CB -0.127 38.964 39.000 0.152 0.000 0.991 79 F HN -0.089 nan 8.300 nan 0.000 0.474 80 L N 0.130 121.387 121.223 0.057 0.000 2.083 80 L HA -0.196 4.144 4.340 0.000 0.000 0.209 80 L C 2.388 179.213 176.870 -0.075 0.000 1.083 80 L CA 1.722 56.529 54.840 -0.055 0.000 0.752 80 L CB -0.748 41.362 42.059 0.086 0.000 0.899 80 L HN 0.224 nan 8.230 nan 0.000 0.433 81 E N 0.032 120.209 120.200 -0.039 0.000 2.072 81 E HA -0.244 4.106 4.350 0.000 0.000 0.190 81 E C 2.125 178.664 176.600 -0.103 0.000 0.982 81 E CA 0.937 57.308 56.400 -0.048 0.000 0.803 81 E CB -0.005 29.679 29.700 -0.026 0.000 0.755 81 E HN 0.311 nan 8.360 nan 0.000 0.453 82 K N 0.263 120.563 120.400 -0.166 0.000 2.063 82 K HA -0.165 4.155 4.320 0.000 0.000 0.208 82 K C 0.905 177.254 176.600 -0.418 0.000 1.048 82 K CA 1.356 57.450 56.287 -0.322 0.000 0.928 82 K CB 0.007 32.237 32.500 -0.450 0.000 0.713 82 K HN 0.128 nan 8.250 nan 0.000 0.442 83 Y N -0.010 120.149 120.300 -0.235 0.000 2.607 83 Y HA 0.174 4.724 4.550 -0.000 0.000 0.266 83 Y C 1.936 177.779 175.900 -0.096 0.000 1.178 83 Y CA -0.101 57.884 58.100 -0.192 0.000 1.226 83 Y CB 0.358 38.592 38.460 -0.375 0.000 1.144 83 Y HN 0.092 nan 8.280 nan 0.000 0.528 84 S N 0.731 116.437 115.700 0.010 0.000 2.359 84 S HA -0.308 4.162 4.470 0.000 0.000 0.223 84 S C 2.012 176.650 174.600 0.064 0.000 1.039 84 S CA 2.488 60.701 58.200 0.022 0.000 1.042 84 S CB -0.316 62.883 63.200 -0.003 0.000 0.915 84 S HN 0.653 nan 8.310 nan 0.000 0.439 85 D N -0.709 119.737 120.400 0.076 0.000 2.104 85 D HA -0.145 4.495 4.640 0.000 0.000 0.194 85 D C 1.737 178.125 176.300 0.146 0.000 0.994 85 D CA 1.540 55.593 54.000 0.088 0.000 0.830 85 D CB -0.433 40.418 40.800 0.084 0.000 0.959 85 D HN 0.482 nan 8.370 nan 0.000 0.452 86 F N 0.497 120.494 119.950 0.078 0.000 2.113 86 F HA 0.018 4.545 4.527 -0.000 0.000 0.297 86 F C 2.000 177.908 175.800 0.181 0.000 1.103 86 F CA 1.077 59.159 58.000 0.136 0.000 1.248 86 F CB -0.328 38.767 39.000 0.159 0.000 0.999 86 F HN -0.008 nan 8.300 nan 0.000 0.475 87 L N 0.189 121.525 121.223 0.189 0.000 2.079 87 L HA -0.278 4.062 4.340 0.000 0.000 0.210 87 L C 2.098 178.988 176.870 0.034 0.000 1.081 87 L CA 1.258 56.153 54.840 0.091 0.000 0.752 87 L CB -0.863 41.246 42.059 0.082 0.000 0.896 87 L HN 0.148 nan 8.230 nan 0.000 0.433 88 N N 0.166 118.874 118.700 0.013 0.000 2.364 88 N HA -0.174 4.566 4.740 0.000 0.000 0.183 88 N C 1.595 177.053 175.510 -0.087 0.000 1.022 88 N CA 0.964 54.002 53.050 -0.019 0.000 0.883 88 N CB -0.095 38.385 38.487 -0.011 0.000 0.965 88 N HN 0.476 nan 8.380 nan 0.000 0.438 89 E N -1.117 118.979 120.200 -0.173 0.000 2.268 89 E HA -0.139 4.211 4.350 0.000 0.000 0.195 89 E C 0.792 177.076 176.600 -0.526 0.000 0.995 89 E CA 0.877 57.049 56.400 -0.379 0.000 0.836 89 E CB -0.004 29.351 29.700 -0.574 0.000 0.763 89 E HN 0.543 nan 8.360 nan 0.000 0.491 90 Y N -0.832 119.339 120.300 -0.215 0.000 2.607 90 Y HA 0.148 4.699 4.550 0.001 0.000 0.276 90 Y C 1.031 176.879 175.900 -0.088 0.000 1.117 90 Y CA -0.150 57.855 58.100 -0.159 0.000 1.273 90 Y CB 0.712 39.055 38.460 -0.195 0.000 1.282 90 Y HN -0.210 nan 8.280 nan 0.000 0.514 91 V N 0.000 119.963 119.914 0.082 0.000 2.409 91 V HA 0.000 4.120 4.120 0.000 0.000 0.244 91 V CA 0.000 62.331 62.300 0.052 0.000 1.235 91 V CB 0.000 31.861 31.823 0.063 0.000 1.184 91 V HN 0.000 nan 8.190 nan 0.000 0.556