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 3hze_1_E DATA FIRST_RESID 2 DATA SEQUENCE ATYYYILASK KFLTEEEPLE EVFRERQRHY REQGKEIDFW LVPEPAFLEQ DATA SEQUENCE PQFAEQKARC PQPAAAIIST NQQFIQWLKL RLEYVLXGQF TSEEVPNPLA DATA SEQUENCE SLASVLE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.486 177.584 -0.163 0.000 1.274 2 A CA 0.000 51.975 52.037 -0.104 0.000 0.836 2 A CB 0.000 18.904 19.000 -0.160 0.000 0.831 3 T N 2.268 116.651 114.554 -0.284 0.000 2.829 3 T HA 0.627 4.976 4.350 -0.001 0.000 0.282 3 T C -0.988 173.269 174.700 -0.738 0.000 0.990 3 T CA 0.230 62.092 62.100 -0.395 0.000 1.028 3 T CB 0.382 69.015 68.868 -0.392 0.000 0.951 3 T HN 0.381 nan 8.240 nan 0.000 0.460 4 Y N 1.556 121.430 120.300 -0.710 0.000 2.352 4 Y HA 0.519 5.069 4.550 -0.001 0.000 0.339 4 Y C -0.447 174.936 175.900 -0.862 0.000 0.992 4 Y CA -0.933 56.742 58.100 -0.709 0.000 1.100 4 Y CB 1.105 39.012 38.460 -0.922 0.000 1.192 4 Y HN 0.576 nan 8.280 nan 0.000 0.458 5 Y N 2.758 123.052 120.300 -0.010 0.000 2.446 5 Y HA 0.543 5.092 4.550 -0.001 0.000 0.338 5 Y C -0.600 175.384 175.900 0.140 0.000 1.055 5 Y CA -1.349 56.749 58.100 -0.003 0.000 1.101 5 Y CB 1.390 39.851 38.460 0.001 0.000 1.221 5 Y HN 0.544 nan 8.280 nan 0.000 0.460 6 Y N 0.468 120.883 120.300 0.190 0.000 2.609 6 Y HA 0.808 5.357 4.550 -0.002 0.000 0.336 6 Y C -1.485 174.538 175.900 0.204 0.000 1.129 6 Y CA -2.330 55.897 58.100 0.210 0.000 1.040 6 Y CB 1.016 39.596 38.460 0.199 0.000 1.310 6 Y HN 0.521 nan 8.280 nan 0.000 0.460 7 I N 1.399 122.195 120.570 0.377 0.000 2.646 7 I HA 0.834 5.003 4.170 -0.001 0.000 0.299 7 I C -1.757 174.630 176.117 0.450 0.000 1.036 7 I CA -1.227 60.234 61.300 0.268 0.000 1.074 7 I CB 2.154 40.232 38.000 0.130 0.000 1.258 7 I HN 0.676 nan 8.210 nan 0.000 0.430 8 L N 5.292 126.755 121.223 0.400 0.000 2.408 8 L HA 1.006 5.345 4.340 -0.001 0.000 0.268 8 L C -0.753 176.246 176.870 0.214 0.000 0.986 8 L CA -0.087 54.959 54.840 0.344 0.000 0.820 8 L CB 1.701 44.016 42.059 0.427 0.000 1.303 8 L HN 1.080 nan 8.230 nan 0.000 0.411 9 A N 1.764 124.686 122.820 0.171 0.000 2.536 9 A HA 0.723 5.043 4.320 -0.001 0.000 0.293 9 A C -0.907 176.747 177.584 0.117 0.000 1.119 9 A CA -0.080 52.038 52.037 0.134 0.000 0.654 9 A CB 0.798 19.941 19.000 0.237 0.000 1.291 9 A HN 1.049 nan 8.150 nan 0.000 0.439 10 S N 0.149 115.910 115.700 0.103 0.000 2.572 10 S HA 0.198 4.667 4.470 -0.001 0.000 0.279 10 S C 0.949 175.627 174.600 0.130 0.000 1.341 10 S CA 0.528 58.783 58.200 0.092 0.000 1.043 10 S CB 0.960 64.208 63.200 0.081 0.000 0.887 10 S HN 0.951 nan 8.310 nan 0.000 0.516 11 K N 2.120 122.564 120.400 0.074 0.000 2.063 11 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 11 K C 2.151 178.792 176.600 0.068 0.000 1.048 11 K CA 1.749 58.071 56.287 0.059 0.000 0.928 11 K CB -0.291 32.223 32.500 0.023 0.000 0.713 11 K HN 0.777 nan 8.250 nan 0.000 0.442 12 K N -0.110 120.336 120.400 0.076 0.000 2.063 12 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 12 K C 2.016 178.679 176.600 0.104 0.000 1.048 12 K CA 1.695 58.025 56.287 0.072 0.000 0.928 12 K CB -0.309 32.234 32.500 0.071 0.000 0.713 12 K HN 0.200 nan 8.250 nan 0.000 0.442 13 F N 1.381 121.336 119.950 0.009 0.000 2.102 13 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 13 F C 1.724 177.535 175.800 0.019 0.000 1.105 13 F CA 1.388 59.399 58.000 0.017 0.000 1.239 13 F CB -0.043 38.974 39.000 0.029 0.000 0.991 13 F HN -0.027 nan 8.300 nan 0.000 0.474 14 L N -0.546 120.706 121.223 0.049 0.000 2.201 14 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 14 L C 2.099 178.906 176.870 -0.104 0.000 1.105 14 L CA 1.387 56.194 54.840 -0.056 0.000 0.775 14 L CB -0.978 41.116 42.059 0.058 0.000 0.913 14 L HN 0.239 nan 8.230 nan 0.000 0.440 15 T N -0.298 114.217 114.554 -0.065 0.000 2.764 15 T HA -0.120 4.229 4.350 -0.001 0.000 0.243 15 T C 1.058 175.709 174.700 -0.083 0.000 1.065 15 T CA 0.934 62.997 62.100 -0.062 0.000 1.219 15 T CB -0.245 68.605 68.868 -0.030 0.000 0.918 15 T HN 0.382 nan 8.240 nan 0.000 0.409 16 E N 1.561 121.722 120.200 -0.066 0.000 2.330 16 E HA 0.095 4.444 4.350 -0.001 0.000 0.210 16 E C 0.712 177.249 176.600 -0.105 0.000 1.256 16 E CA 0.259 56.621 56.400 -0.063 0.000 1.346 16 E CB -0.089 29.595 29.700 -0.027 0.000 1.308 16 E HN 0.439 nan 8.360 nan 0.000 0.441 17 E N -0.009 120.073 120.200 -0.197 0.000 2.701 17 E HA 0.079 4.428 4.350 -0.001 0.000 0.201 17 E C -0.192 176.227 176.600 -0.301 0.000 0.961 17 E CA 0.123 56.347 56.400 -0.292 0.000 1.659 17 E CB 0.394 29.738 29.700 -0.593 0.000 1.970 17 E HN 0.204 nan 8.360 nan 0.000 1.021 18 E N 2.574 122.585 120.200 -0.314 0.000 2.195 18 E HA 0.291 4.640 4.350 -0.001 0.000 0.271 18 E C -2.217 174.312 176.600 -0.117 0.000 0.923 18 E CA -2.078 54.188 56.400 -0.222 0.000 0.790 18 E CB 1.758 31.303 29.700 -0.258 0.000 1.155 18 E HN -0.055 nan 8.360 nan 0.000 0.402 19 P HA 0.204 nan 4.420 nan 0.000 0.220 19 P C 0.361 177.673 177.300 0.019 0.000 1.778 19 P CA 0.040 63.127 63.100 -0.022 0.000 0.912 19 P CB -0.120 31.573 31.700 -0.012 0.000 1.861 20 L N -0.653 120.582 121.223 0.020 0.000 2.552 20 L HA -0.001 4.338 4.340 -0.001 0.000 0.227 20 L C 2.443 179.423 176.870 0.183 0.000 1.146 20 L CA 0.629 55.537 54.840 0.114 0.000 0.858 20 L CB -0.493 41.621 42.059 0.092 0.000 0.969 20 L HN 0.159 nan 8.230 nan 0.000 0.451 21 E N 0.263 120.521 120.200 0.097 0.000 2.072 21 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 21 E C 1.963 178.666 176.600 0.172 0.000 0.985 21 E CA 0.757 57.221 56.400 0.107 0.000 0.801 21 E CB 0.283 30.012 29.700 0.048 0.000 0.750 21 E HN 0.329 nan 8.360 nan 0.000 0.452 22 E N 0.171 120.455 120.200 0.141 0.000 2.106 22 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 22 E C 2.172 178.879 176.600 0.179 0.000 0.984 22 E CA 0.476 56.957 56.400 0.136 0.000 0.806 22 E CB 0.046 29.806 29.700 0.099 0.000 0.750 22 E HN 0.138 nan 8.360 nan 0.000 0.458 23 V N 0.705 120.759 119.914 0.234 0.000 2.255 23 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 23 V C 2.164 178.396 176.094 0.230 0.000 1.051 23 V CA 1.754 64.217 62.300 0.271 0.000 1.018 23 V CB -0.611 31.430 31.823 0.363 0.000 0.641 23 V HN 0.144 nan 8.190 nan 0.000 0.445 24 F N 0.036 120.078 119.950 0.155 0.000 2.146 24 F HA -0.078 4.448 4.527 -0.001 0.000 0.298 24 F C 2.550 178.442 175.800 0.153 0.000 1.096 24 F CA 1.523 59.637 58.000 0.190 0.000 1.275 24 F CB -0.511 38.619 39.000 0.218 0.000 1.008 24 F HN -0.038 nan 8.300 nan 0.000 0.480 25 R N 0.544 121.224 120.500 0.300 0.000 2.094 25 R HA -0.210 4.129 4.340 -0.001 0.000 0.239 25 R C 2.192 178.578 176.300 0.143 0.000 1.137 25 R CA 1.835 58.050 56.100 0.191 0.000 0.943 25 R CB -0.823 29.563 30.300 0.143 0.000 0.850 25 R HN 0.293 nan 8.270 nan 0.000 0.433 26 E N 0.269 120.538 120.200 0.116 0.000 2.051 26 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 26 E C 2.005 178.646 176.600 0.068 0.000 0.991 26 E CA 1.678 58.125 56.400 0.077 0.000 0.799 26 E CB -0.212 29.518 29.700 0.050 0.000 0.748 26 E HN 0.237 nan 8.360 nan 0.000 0.449 27 R N -0.300 120.190 120.500 -0.016 0.000 2.075 27 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 27 R C 2.557 178.914 176.300 0.097 0.000 1.126 27 R CA 1.785 57.810 56.100 -0.124 0.000 0.963 27 R CB -0.122 29.725 30.300 -0.754 0.000 0.858 27 R HN 0.353 nan 8.270 nan 0.000 0.435 28 Q N -0.354 119.547 119.800 0.168 0.000 2.084 28 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 28 Q C 2.239 178.344 176.000 0.175 0.000 0.978 28 Q CA 1.448 57.363 55.803 0.188 0.000 0.844 28 Q CB -0.050 28.780 28.738 0.153 0.000 0.898 28 Q HN 0.317 nan 8.270 nan 0.000 0.426 29 R N -0.388 120.206 120.500 0.157 0.000 2.083 29 R HA -0.189 4.150 4.340 -0.001 0.000 0.237 29 R C 2.217 178.616 176.300 0.165 0.000 1.137 29 R CA 1.653 57.834 56.100 0.135 0.000 0.951 29 R CB -0.471 29.897 30.300 0.113 0.000 0.851 29 R HN 0.365 nan 8.270 nan 0.000 0.434 30 H N -0.174 118.959 119.070 0.105 0.000 2.352 30 H HA -0.168 4.387 4.556 -0.002 0.000 0.299 30 H C 1.568 176.973 175.328 0.129 0.000 1.097 30 H CA 1.754 57.857 56.048 0.091 0.000 1.311 30 H CB -0.205 29.600 29.762 0.071 0.000 1.377 30 H HN 0.173 nan 8.280 nan 0.000 0.504 31 Y N 1.209 121.461 120.300 -0.080 0.000 2.163 31 Y HA -0.173 4.377 4.550 -0.001 0.000 0.288 31 Y C 2.752 178.583 175.900 -0.115 0.000 1.136 31 Y CA 1.887 59.912 58.100 -0.125 0.000 1.147 31 Y CB -0.293 38.171 38.460 0.007 0.000 0.987 31 Y HN 0.351 nan 8.280 nan 0.000 0.509 32 R N 0.199 120.764 120.500 0.108 0.000 2.148 32 R HA -0.128 4.211 4.340 -0.001 0.000 0.227 32 R C 1.527 177.821 176.300 -0.011 0.000 1.103 32 R CA 1.751 57.876 56.100 0.042 0.000 0.983 32 R CB -0.702 29.630 30.300 0.054 0.000 0.874 32 R HN 0.400 nan 8.270 nan 0.000 0.451 33 E N 0.689 120.870 120.200 -0.033 0.000 2.285 33 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 33 E C 1.579 178.114 176.600 -0.108 0.000 0.997 33 E CA 0.492 56.861 56.400 -0.051 0.000 0.845 33 E CB 0.195 29.879 29.700 -0.025 0.000 0.782 33 E HN 0.343 nan 8.360 nan 0.000 0.491 34 Q N -0.625 119.058 119.800 -0.194 0.000 2.319 34 Q HA 0.089 4.428 4.340 -0.001 0.000 0.202 34 Q C 0.972 176.872 176.000 -0.168 0.000 0.896 34 Q CA 0.568 56.232 55.803 -0.232 0.000 0.942 34 Q CB 1.341 29.827 28.738 -0.420 0.000 1.083 34 Q HN 0.379 nan 8.270 nan 0.000 0.510 35 G N 1.838 110.570 108.800 -0.113 0.000 2.179 35 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 35 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 35 G C 0.001 174.854 174.900 -0.078 0.000 1.010 35 G CA 0.321 45.379 45.100 -0.071 0.000 0.736 35 G HN 0.168 nan 8.290 nan 0.000 0.513 36 K N 0.337 120.664 120.400 -0.122 0.000 2.143 36 K HA 0.331 4.650 4.320 -0.001 0.000 0.272 36 K C 0.334 176.972 176.600 0.063 0.000 1.001 36 K CA -0.625 55.586 56.287 -0.128 0.000 0.915 36 K CB 1.539 33.777 32.500 -0.438 0.000 1.047 36 K HN 0.415 nan 8.250 nan 0.000 0.458 37 E N 3.606 123.856 120.200 0.084 0.000 2.324 37 E HA 0.046 4.395 4.350 -0.001 0.000 0.271 37 E C -0.368 176.353 176.600 0.201 0.000 1.028 37 E CA -0.370 56.106 56.400 0.127 0.000 0.890 37 E CB 0.522 30.282 29.700 0.099 0.000 1.004 37 E HN 0.398 nan 8.360 nan 0.000 0.431 38 I N 4.700 125.301 120.570 0.051 0.000 2.741 38 I HA -0.139 4.030 4.170 -0.001 0.000 0.288 38 I C 0.374 176.218 176.117 -0.454 0.000 1.192 38 I CA 0.576 61.643 61.300 -0.388 0.000 1.426 38 I CB 0.208 37.833 38.000 -0.625 0.000 1.367 38 I HN 0.600 nan 8.210 nan 0.000 0.563 39 D N 5.808 125.822 120.400 -0.643 0.000 2.650 39 D HA 0.138 4.777 4.640 -0.001 0.000 0.265 39 D C -0.563 174.950 176.300 -1.313 0.000 1.339 39 D CA -0.297 53.246 54.000 -0.762 0.000 0.816 39 D CB -0.101 40.624 40.800 -0.124 0.000 1.091 39 D HN 0.221 nan 8.370 nan 0.000 0.483 40 F N -1.535 117.433 119.950 -1.636 0.000 2.569 40 F HA 0.801 5.327 4.527 -0.002 0.000 0.312 40 F C -1.205 174.040 175.800 -0.925 0.000 1.109 40 F CA -1.655 55.705 58.000 -1.068 0.000 0.919 40 F CB 1.336 39.804 39.000 -0.886 0.000 1.211 40 F HN -0.194 nan 8.300 nan 0.000 0.446 41 W N 3.567 125.074 121.300 0.345 0.000 3.107 41 W HA 0.543 5.202 4.660 -0.001 0.000 0.331 41 W C -1.728 175.073 176.519 0.470 0.000 1.204 41 W CA -1.110 56.445 57.345 0.350 0.000 1.184 41 W CB 2.339 31.907 29.460 0.180 0.000 1.421 41 W HN 0.571 nan 8.180 nan 0.000 0.544 42 L N 2.473 124.040 121.223 0.573 0.000 2.276 42 L HA 0.561 4.900 4.340 -0.001 0.000 0.286 42 L C -0.524 176.488 176.870 0.237 0.000 1.061 42 L CA -0.249 54.758 54.840 0.277 0.000 0.807 42 L CB 1.104 43.136 42.059 -0.045 0.000 1.177 42 L HN 0.155 nan 8.230 nan 0.000 0.429 43 V N 7.312 127.350 119.914 0.207 0.000 2.385 43 V HA 0.385 4.504 4.120 -0.001 0.000 0.277 43 V C -2.233 173.902 176.094 0.068 0.000 1.012 43 V CA -1.189 61.194 62.300 0.139 0.000 0.832 43 V CB 1.164 33.095 31.823 0.180 0.000 1.028 43 V HN 0.701 nan 8.190 nan 0.000 0.436 44 P HA 0.212 nan 4.420 nan 0.000 0.275 44 P C 0.060 177.336 177.300 -0.040 0.000 1.228 44 P CA 0.183 63.281 63.100 -0.003 0.000 0.786 44 P CB 0.683 32.378 31.700 -0.007 0.000 0.927 45 E N -0.016 120.145 120.200 -0.065 0.000 2.183 45 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 45 E C -1.741 174.760 176.600 -0.164 0.000 1.364 45 E CA -0.144 56.191 56.400 -0.109 0.000 0.700 45 E CB -1.292 28.360 29.700 -0.081 0.000 1.106 45 E HN 0.498 nan 8.360 nan 0.000 0.347 46 P HA -0.115 nan 4.420 nan 0.000 0.264 46 P C 0.490 177.519 177.300 -0.453 0.000 1.193 46 P CA 0.662 63.557 63.100 -0.342 0.000 0.763 46 P CB 1.448 32.823 31.700 -0.542 0.000 0.810 47 A N 4.731 127.377 122.820 -0.290 0.000 1.968 47 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 47 A C 1.780 179.176 177.584 -0.313 0.000 1.169 47 A CA 1.158 53.047 52.037 -0.248 0.000 0.638 47 A CB -1.525 17.389 19.000 -0.143 0.000 0.812 47 A HN 0.631 nan 8.150 nan 0.000 0.446 48 F N -0.386 119.323 119.950 -0.401 0.000 2.202 48 F HA -0.145 4.382 4.527 -0.001 0.000 0.301 48 F C 1.438 176.843 175.800 -0.659 0.000 1.082 48 F CA 1.221 58.840 58.000 -0.634 0.000 1.313 48 F CB -0.892 37.464 39.000 -1.073 0.000 1.024 48 F HN 0.134 nan 8.300 nan 0.000 0.495 49 L N 0.943 121.475 121.223 -1.152 0.000 2.450 49 L HA -0.075 4.264 4.340 -0.001 0.000 0.224 49 L C 1.828 178.561 176.870 -0.228 0.000 1.149 49 L CA 1.478 55.882 54.840 -0.727 0.000 0.816 49 L CB -0.899 40.703 42.059 -0.760 0.000 0.932 49 L HN 0.178 nan 8.230 nan 0.000 0.449 50 E N -0.862 119.225 120.200 -0.190 0.000 2.474 50 E HA 0.042 4.391 4.350 -0.001 0.000 0.194 50 E C 0.424 177.035 176.600 0.018 0.000 1.041 50 E CA 0.052 56.408 56.400 -0.072 0.000 0.874 50 E CB 0.013 29.657 29.700 -0.093 0.000 0.914 50 E HN 0.594 nan 8.360 nan 0.000 0.498 51 Q N 0.886 120.749 119.800 0.105 0.000 2.340 51 Q HA 0.080 4.419 4.340 -0.001 0.000 0.249 51 Q C -1.668 174.433 176.000 0.167 0.000 0.957 51 Q CA -1.478 54.423 55.803 0.164 0.000 0.882 51 Q CB 0.714 29.613 28.738 0.269 0.000 1.235 51 Q HN -0.124 nan 8.270 nan 0.000 0.439 52 P HA -0.217 nan 4.420 nan 0.000 0.216 52 P C 0.581 177.866 177.300 -0.025 0.000 1.150 52 P CA 1.498 64.612 63.100 0.023 0.000 0.843 52 P CB 0.308 32.008 31.700 0.000 0.000 0.787 53 Q N -2.062 117.664 119.800 -0.124 0.000 2.437 53 Q HA -0.050 4.289 4.340 -0.001 0.000 0.210 53 Q C 0.799 176.517 176.000 -0.470 0.000 0.972 53 Q CA 1.075 56.672 55.803 -0.344 0.000 0.903 53 Q CB -0.727 27.674 28.738 -0.563 0.000 0.967 53 Q HN 0.360 nan 8.270 nan 0.000 0.486 54 F N -0.959 119.030 119.950 0.063 0.000 2.647 54 F HA 0.463 4.989 4.527 -0.002 0.000 0.300 54 F C 1.575 177.408 175.800 0.054 0.000 1.106 54 F CA -0.273 57.784 58.000 0.095 0.000 1.313 54 F CB -0.091 38.984 39.000 0.124 0.000 1.007 54 F HN 0.017 nan 8.300 nan 0.000 0.536 55 A N 0.301 123.199 122.820 0.130 0.000 1.940 55 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 55 A C 2.180 179.814 177.584 0.083 0.000 1.176 55 A CA 1.907 53.995 52.037 0.085 0.000 0.631 55 A CB -0.423 18.603 19.000 0.043 0.000 0.814 55 A HN 0.443 nan 8.150 nan 0.000 0.446 56 E N -0.888 119.364 120.200 0.088 0.000 2.072 56 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 56 E C 2.301 178.967 176.600 0.111 0.000 0.985 56 E CA 1.355 57.804 56.400 0.083 0.000 0.801 56 E CB -0.146 29.598 29.700 0.073 0.000 0.750 56 E HN 0.662 nan 8.360 nan 0.000 0.452 57 Q N 0.919 120.824 119.800 0.175 0.000 2.079 57 Q HA -0.131 4.209 4.340 -0.001 0.000 0.200 57 Q C 1.937 178.011 176.000 0.123 0.000 0.974 57 Q CA 1.196 57.117 55.803 0.198 0.000 0.840 57 Q CB -0.146 28.799 28.738 0.344 0.000 0.898 57 Q HN 0.088 nan 8.270 nan 0.000 0.430 58 K N 0.197 120.659 120.400 0.103 0.000 2.063 58 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 58 K C 1.855 178.470 176.600 0.024 0.000 1.048 58 K CA 1.351 57.658 56.287 0.034 0.000 0.928 58 K CB -0.180 32.335 32.500 0.024 0.000 0.713 58 K HN 0.214 nan 8.250 nan 0.000 0.442 59 A N 1.116 123.958 122.820 0.037 0.000 2.014 59 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 59 A C 1.877 179.474 177.584 0.021 0.000 1.163 59 A CA 1.068 53.120 52.037 0.024 0.000 0.652 59 A CB -0.232 18.784 19.000 0.026 0.000 0.808 59 A HN 0.354 nan 8.150 nan 0.000 0.449 60 R N -1.976 118.545 120.500 0.035 0.000 2.280 60 R HA 0.129 4.468 4.340 -0.001 0.000 0.195 60 R C 0.288 176.599 176.300 0.018 0.000 0.935 60 R CA 0.225 56.342 56.100 0.028 0.000 1.033 60 R CB -0.200 30.127 30.300 0.045 0.000 0.964 60 R HN 0.415 nan 8.270 nan 0.000 0.489 61 C N 2.403 121.716 119.300 0.022 0.000 2.295 61 C HA 0.470 4.929 4.460 -0.001 0.000 0.331 61 C C -2.252 172.734 174.990 -0.006 0.000 1.280 61 C CA -2.578 56.446 59.018 0.011 0.000 1.746 61 C CB 0.466 28.220 27.740 0.023 0.000 2.328 61 C HN 0.186 nan 8.230 nan 0.000 0.521 62 P HA 0.231 nan 4.420 nan 0.000 0.272 62 P C -1.087 176.206 177.300 -0.012 0.000 1.223 62 P CA 0.198 63.291 63.100 -0.012 0.000 0.784 62 P CB 0.401 32.094 31.700 -0.011 0.000 0.923 63 Q N 1.861 121.652 119.800 -0.015 0.000 2.309 63 Q HA 0.452 4.791 4.340 -0.001 0.000 0.264 63 Q C -1.953 174.039 176.000 -0.014 0.000 1.008 63 Q CA -1.826 53.963 55.803 -0.022 0.000 0.853 63 Q CB 0.682 29.402 28.738 -0.031 0.000 1.314 63 Q HN 0.428 nan 8.270 nan 0.000 0.448 64 P HA 0.245 nan 4.420 nan 0.000 0.275 64 P C -1.262 176.027 177.300 -0.018 0.000 1.227 64 P CA -0.150 62.935 63.100 -0.025 0.000 0.781 64 P CB 0.960 32.647 31.700 -0.022 0.000 0.906 65 A N 1.845 124.642 122.820 -0.040 0.000 2.248 65 A HA 0.798 5.117 4.320 -0.001 0.000 0.316 65 A C -0.409 177.161 177.584 -0.024 0.000 1.101 65 A CA -0.251 51.769 52.037 -0.029 0.000 0.875 65 A CB 0.885 19.844 19.000 -0.069 0.000 1.207 65 A HN 0.775 nan 8.150 nan 0.000 0.504 66 A N -1.022 121.807 122.820 0.015 0.000 2.549 66 A HA 0.809 5.128 4.320 -0.001 0.000 0.297 66 A C -0.491 177.153 177.584 0.101 0.000 1.061 66 A CA 0.126 52.187 52.037 0.040 0.000 0.690 66 A CB 1.170 20.203 19.000 0.055 0.000 1.287 66 A HN 2.411 nan 8.150 nan 0.000 0.402 67 A N 1.115 124.020 122.820 0.142 0.000 2.454 67 A HA 0.856 5.175 4.320 -0.001 0.000 0.302 67 A C -1.064 176.712 177.584 0.320 0.000 1.079 67 A CA -0.457 51.740 52.037 0.268 0.000 0.731 67 A CB 1.001 20.212 19.000 0.353 0.000 1.299 67 A HN 0.816 nan 8.150 nan 0.000 0.413 68 I N 1.950 122.754 120.570 0.389 0.000 2.389 68 I HA 0.407 4.576 4.170 -0.001 0.000 0.288 68 I C -0.927 175.499 176.117 0.514 0.000 0.999 68 I CA -0.167 61.414 61.300 0.470 0.000 1.129 68 I CB 1.320 39.576 38.000 0.427 0.000 1.288 68 I HN 0.479 nan 8.210 nan 0.000 0.444 69 I N 4.863 125.788 120.570 0.592 0.000 2.569 69 I HA 0.551 4.720 4.170 -0.001 0.000 0.296 69 I C -0.201 176.309 176.117 0.654 0.000 1.028 69 I CA -0.472 61.192 61.300 0.606 0.000 1.082 69 I CB 2.203 40.558 38.000 0.592 0.000 1.264 69 I HN 0.464 nan 8.210 nan 0.000 0.429 70 S N 1.252 117.289 115.700 0.561 0.000 2.537 70 S HA 0.296 4.765 4.470 -0.001 0.000 0.271 70 S C 0.316 175.140 174.600 0.373 0.000 1.148 70 S CA -0.304 58.136 58.200 0.400 0.000 0.868 70 S CB 1.605 65.049 63.200 0.406 0.000 1.115 70 S HN 0.780 nan 8.310 nan 0.000 0.461 71 T N 0.138 114.825 114.554 0.222 0.000 3.129 71 T HA 0.178 4.527 4.350 -0.001 0.000 0.251 71 T C 0.499 175.339 174.700 0.232 0.000 1.117 71 T CA 0.085 62.258 62.100 0.122 0.000 1.034 71 T CB -0.399 68.463 68.868 -0.011 0.000 0.968 71 T HN 0.429 nan 8.240 nan 0.000 0.526 72 N N 2.005 120.829 118.700 0.206 0.000 2.500 72 N HA 0.125 4.864 4.740 -0.001 0.000 0.236 72 N C 0.889 176.436 175.510 0.061 0.000 1.022 72 N CA -0.168 52.955 53.050 0.121 0.000 0.935 72 N CB 1.393 39.935 38.487 0.091 0.000 1.147 72 N HN 0.448 nan 8.380 nan 0.000 0.512 73 Q N 2.607 122.255 119.800 -0.254 0.000 2.096 73 Q HA -0.225 4.114 4.340 -0.001 0.000 0.204 73 Q C 0.692 176.522 176.000 -0.283 0.000 0.982 73 Q CA 1.715 57.077 55.803 -0.735 0.000 0.850 73 Q CB 0.348 28.379 28.738 -1.179 0.000 0.901 73 Q HN 0.551 nan 8.270 nan 0.000 0.422 74 Q N -0.218 119.504 119.800 -0.131 0.000 2.096 74 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 74 Q C 1.606 177.660 176.000 0.090 0.000 0.982 74 Q CA 1.603 57.385 55.803 -0.035 0.000 0.850 74 Q CB -0.553 28.163 28.738 -0.035 0.000 0.901 74 Q HN 0.447 nan 8.270 nan 0.000 0.422 75 F N 0.533 120.463 119.950 -0.034 0.000 2.102 75 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 75 F C 1.608 177.489 175.800 0.135 0.000 1.105 75 F CA 1.060 59.088 58.000 0.046 0.000 1.239 75 F CB -0.160 38.808 39.000 -0.053 0.000 0.991 75 F HN 0.004 nan 8.300 nan 0.000 0.474 76 I N 0.452 121.028 120.570 0.010 0.000 2.226 76 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 76 I C 2.339 178.396 176.117 -0.100 0.000 1.100 76 I CA 1.348 62.591 61.300 -0.094 0.000 1.374 76 I CB -1.591 36.451 38.000 0.069 0.000 1.057 76 I HN 0.324 nan 8.210 nan 0.000 0.413 77 Q N -0.753 119.011 119.800 -0.060 0.000 2.096 77 Q HA -0.270 4.069 4.340 -0.001 0.000 0.204 77 Q C 2.160 178.155 176.000 -0.009 0.000 0.982 77 Q CA 2.106 57.880 55.803 -0.048 0.000 0.850 77 Q CB -0.375 28.334 28.738 -0.048 0.000 0.901 77 Q HN 0.594 nan 8.270 nan 0.000 0.422 78 W N 0.798 122.002 121.300 -0.160 0.000 2.338 78 W HA -0.220 4.440 4.660 -0.001 0.000 0.304 78 W C 1.464 177.874 176.519 -0.181 0.000 1.212 78 W CA 1.012 58.267 57.345 -0.151 0.000 1.264 78 W CB -0.353 29.027 29.460 -0.134 0.000 1.142 78 W HN 0.094 nan 8.180 nan 0.000 0.512 79 L N 1.418 122.386 121.223 -0.424 0.000 2.017 79 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 79 L C 2.521 179.169 176.870 -0.370 0.000 1.073 79 L CA 2.388 56.883 54.840 -0.576 0.000 0.745 79 L CB -1.841 39.941 42.059 -0.460 0.000 0.894 79 L HN 0.005 nan 8.230 nan 0.000 0.432 80 K N -0.044 120.218 120.400 -0.231 0.000 2.032 80 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 80 K C 2.046 178.535 176.600 -0.184 0.000 1.048 80 K CA 1.628 57.820 56.287 -0.158 0.000 0.927 80 K CB -0.608 31.829 32.500 -0.105 0.000 0.712 80 K HN 0.254 nan 8.250 nan 0.000 0.441 81 L N 0.270 121.382 121.223 -0.185 0.000 2.017 81 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 81 L C 2.594 179.331 176.870 -0.222 0.000 1.073 81 L CA 1.292 56.033 54.840 -0.165 0.000 0.745 81 L CB -0.443 41.557 42.059 -0.099 0.000 0.894 81 L HN 0.145 nan 8.230 nan 0.000 0.432 82 R N 0.116 120.415 120.500 -0.336 0.000 2.090 82 R HA -0.006 4.333 4.340 -0.001 0.000 0.228 82 R C 2.134 178.264 176.300 -0.285 0.000 1.110 82 R CA 1.121 57.016 56.100 -0.343 0.000 0.973 82 R CB -0.588 29.375 30.300 -0.561 0.000 0.869 82 R HN 0.401 nan 8.270 nan 0.000 0.440 83 L N -0.250 120.805 121.223 -0.279 0.000 2.249 83 L HA 0.042 4.381 4.340 -0.001 0.000 0.207 83 L C 1.647 178.360 176.870 -0.261 0.000 1.090 83 L CA 0.628 55.360 54.840 -0.179 0.000 0.802 83 L CB -0.202 41.805 42.059 -0.087 0.000 0.947 83 L HN 0.255 nan 8.230 nan 0.000 0.453 84 E N -0.182 119.834 120.200 -0.307 0.000 4.665 84 E HA -0.365 3.984 4.350 -0.001 0.000 0.181 84 E C 0.324 176.708 176.600 -0.360 0.000 1.307 84 E CA 2.098 58.237 56.400 -0.435 0.000 2.299 84 E CB -1.155 28.081 29.700 -0.772 0.000 1.862 84 E HN 0.492 nan 8.360 nan 0.000 0.373 85 Y N 1.336 121.650 120.300 0.023 0.000 3.103 85 Y HA 0.329 4.878 4.550 -0.001 0.000 0.389 85 Y C 0.407 176.240 175.900 -0.112 0.000 1.082 85 Y CA 0.515 58.574 58.100 -0.067 0.000 1.987 85 Y CB -0.168 38.208 38.460 -0.140 0.000 2.096 85 Y HN 0.199 nan 8.280 nan 0.000 0.423 86 V N -2.455 117.487 119.914 0.048 0.000 3.130 86 V HA 0.654 4.773 4.120 -0.001 0.000 0.310 86 V C -0.479 175.652 176.094 0.062 0.000 1.158 86 V CA -1.616 60.725 62.300 0.068 0.000 1.029 86 V CB 2.106 34.003 31.823 0.123 0.000 1.057 86 V HN 0.110 nan 8.190 nan 0.000 0.436 90 Q N -1.531 118.301 119.800 0.054 0.000 2.534 90 Q HA 0.824 5.163 4.340 -0.001 0.000 0.290 90 Q C -1.441 174.730 176.000 0.285 0.000 0.991 90 Q CA -1.137 54.693 55.803 0.045 0.000 0.783 90 Q CB 2.750 31.431 28.738 -0.095 0.000 1.470 90 Q HN 1.548 nan 8.270 nan 0.000 0.406 91 F N -2.354 117.663 119.950 0.111 0.000 2.741 91 F HA 0.730 5.257 4.527 -0.001 0.000 0.311 91 F C -1.174 174.685 175.800 0.098 0.000 1.149 91 F CA -0.550 57.531 58.000 0.134 0.000 0.930 91 F CB 1.222 40.373 39.000 0.252 0.000 1.312 91 F HN 0.746 nan 8.300 nan 0.000 0.450 92 T N -1.759 113.040 114.554 0.409 0.000 2.945 92 T HA 0.422 4.771 4.350 -0.001 0.000 0.286 92 T C 0.511 175.460 174.700 0.415 0.000 1.025 92 T CA -0.108 62.171 62.100 0.299 0.000 1.039 92 T CB 1.483 70.447 68.868 0.160 0.000 1.068 92 T HN 0.696 nan 8.240 nan 0.000 0.497 93 S N 0.959 116.875 115.700 0.359 0.000 2.400 93 S HA -0.112 4.357 4.470 -0.001 0.000 0.232 93 S C 1.914 176.617 174.600 0.172 0.000 1.025 93 S CA 1.282 59.659 58.200 0.295 0.000 0.993 93 S CB -0.330 63.032 63.200 0.270 0.000 0.808 93 S HN 0.884 nan 8.310 nan 0.000 0.478 94 E N 1.249 121.536 120.200 0.145 0.000 2.427 94 E HA -0.033 4.316 4.350 -0.001 0.000 0.196 94 E C 1.047 177.698 176.600 0.084 0.000 1.028 94 E CA 0.499 56.956 56.400 0.094 0.000 0.864 94 E CB -0.251 29.494 29.700 0.075 0.000 0.813 94 E HN 0.612 nan 8.360 nan 0.000 0.514 95 E N 0.399 120.670 120.200 0.118 0.000 2.307 95 E HA 0.110 4.459 4.350 -0.001 0.000 0.195 95 E C -0.158 176.474 176.600 0.053 0.000 0.975 95 E CA 0.205 56.659 56.400 0.091 0.000 0.878 95 E CB 1.093 30.871 29.700 0.129 0.000 0.845 95 E HN -0.071 nan 8.360 nan 0.000 0.488 96 V N 2.354 122.293 119.914 0.042 0.000 2.445 96 V HA 0.115 4.234 4.120 -0.001 0.000 0.283 96 V C -2.031 174.036 176.094 -0.045 0.000 1.014 96 V CA -1.281 60.968 62.300 -0.086 0.000 0.852 96 V CB 1.523 33.075 31.823 -0.452 0.000 1.021 96 V HN -0.053 nan 8.190 nan 0.000 0.435 97 P HA -0.166 nan 4.420 nan 0.000 0.216 97 P C 0.212 177.484 177.300 -0.047 0.000 1.167 97 P CA 1.603 64.688 63.100 -0.024 0.000 0.914 97 P CB 0.109 31.794 31.700 -0.026 0.000 0.793 98 N N -1.777 116.876 118.700 -0.079 0.000 2.976 98 N HA 0.178 4.917 4.740 -0.001 0.000 0.255 98 N C -2.093 173.330 175.510 -0.145 0.000 1.312 98 N CA -1.303 51.686 53.050 -0.102 0.000 0.897 98 N CB 0.651 39.086 38.487 -0.086 0.000 1.184 98 N HN 0.066 nan 8.380 nan 0.000 0.497 99 P HA -0.215 nan 4.420 nan 0.000 0.217 99 P C 0.461 177.673 177.300 -0.147 0.000 1.158 99 P CA 1.279 64.233 63.100 -0.245 0.000 0.887 99 P CB 0.289 31.549 31.700 -0.733 0.000 0.792 100 L N -2.595 118.501 121.223 -0.212 0.000 2.653 100 L HA 0.280 4.619 4.340 -0.001 0.000 0.231 100 L C 0.913 177.731 176.870 -0.086 0.000 1.153 100 L CA -0.722 54.034 54.840 -0.139 0.000 0.933 100 L CB -0.629 41.240 42.059 -0.317 0.000 1.175 100 L HN -0.138 nan 8.230 nan 0.000 0.473 101 A N 0.489 123.257 122.820 -0.086 0.000 2.540 101 A HA 0.267 4.586 4.320 -0.001 0.000 0.239 101 A C 0.441 177.986 177.584 -0.065 0.000 1.061 101 A CA 0.391 52.382 52.037 -0.077 0.000 0.758 101 A CB 0.323 19.273 19.000 -0.083 0.000 0.991 101 A HN 0.215 nan 8.150 nan 0.000 0.502 102 S N 1.592 117.255 115.700 -0.060 0.000 2.503 102 S HA 0.568 5.037 4.470 -0.001 0.000 0.301 102 S C 0.196 174.757 174.600 -0.065 0.000 1.087 102 S CA -0.729 57.435 58.200 -0.060 0.000 1.042 102 S CB 0.622 63.800 63.200 -0.035 0.000 1.043 102 S HN 0.590 nan 8.310 nan 0.000 0.489 103 L N 3.307 124.483 121.223 -0.077 0.000 2.791 103 L HA 0.403 4.742 4.340 -0.001 0.000 0.239 103 L C 1.068 177.905 176.870 -0.054 0.000 1.203 103 L CA -0.412 54.387 54.840 -0.069 0.000 1.002 103 L CB -0.455 41.553 42.059 -0.084 0.000 1.295 103 L HN 0.715 nan 8.230 nan 0.000 0.504 104 A N -0.303 122.489 122.820 -0.046 0.000 2.445 104 A HA 0.287 4.607 4.320 -0.001 0.000 0.242 104 A C 1.056 178.622 177.584 -0.030 0.000 1.075 104 A CA 0.116 52.132 52.037 -0.035 0.000 0.777 104 A CB 0.456 19.439 19.000 -0.028 0.000 1.013 104 A HN 0.257 nan 8.150 nan 0.000 0.493 105 S N -0.274 115.411 115.700 -0.026 0.000 2.559 105 S HA 0.310 4.779 4.470 -0.001 0.000 0.226 105 S C 0.014 174.604 174.600 -0.017 0.000 1.000 105 S CA 0.362 58.548 58.200 -0.022 0.000 0.948 105 S CB 0.268 63.455 63.200 -0.022 0.000 0.870 105 S HN 0.983 nan 8.310 nan 0.000 0.497 106 V N 1.872 121.776 119.914 -0.016 0.000 2.932 106 V HA 0.513 4.632 4.120 -0.001 0.000 0.307 106 V C -1.346 174.741 176.094 -0.011 0.000 1.147 106 V CA -0.972 61.320 62.300 -0.013 0.000 0.951 106 V CB 1.708 33.524 31.823 -0.012 0.000 1.031 106 V HN 0.233 nan 8.190 nan 0.000 0.426 107 L N 3.185 124.403 121.223 -0.009 0.000 2.488 107 L HA 0.529 4.868 4.340 -0.001 0.000 0.249 107 L C 0.907 177.773 176.870 -0.007 0.000 1.151 107 L CA -0.374 54.462 54.840 -0.007 0.000 0.806 107 L CB 0.581 42.637 42.059 -0.005 0.000 1.261 107 L HN 0.785 nan 8.230 nan 0.000 0.484 108 E N 0.000 120.197 120.200 -0.005 0.000 2.725 108 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 108 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 108 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440