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 1qfo_1_B DATA FIRST_RESID 1 DATA SEQUENCE TWGVSSPKNV QGLSGSCLLI PcIFSYPADV PVSXGITAIW YYDYSGKRQV DATA SEQUENCE VIHSGDPKLV DKRFRGRAEL MGNMDHKVcN LLLKDLKPED SGTYNFRFEI DATA SEQUENCE SXSNRWLDVK GTTVTVTT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.543 174.700 -0.261 0.000 1.109 1 T CA 0.000 61.985 62.100 -0.192 0.000 1.349 1 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 2 W N 2.072 123.245 121.300 -0.213 0.000 2.216 2 W HA 0.603 5.262 4.660 -0.001 0.000 0.326 2 W C 0.984 176.998 176.519 -0.842 0.000 1.319 2 W CA 1.506 58.539 57.345 -0.521 0.000 1.213 2 W CB 0.647 29.660 29.460 -0.746 0.000 1.171 2 W HN 1.143 nan 8.180 nan 0.000 0.557 3 G N 0.292 108.734 108.800 -0.597 0.000 2.340 3 G HA2 0.422 4.381 3.960 -0.002 0.000 0.298 3 G HA3 0.422 4.381 3.960 -0.002 0.000 0.298 3 G C -2.290 172.643 174.900 0.055 0.000 1.498 3 G CA -0.997 43.876 45.100 -0.379 0.000 0.847 3 G HN 0.387 nan 8.290 nan 0.000 0.594 4 V N -0.008 120.068 119.914 0.271 0.000 2.841 4 V HA 0.828 4.947 4.120 -0.002 0.000 0.310 4 V C -0.252 175.993 176.094 0.252 0.000 1.090 4 V CA -0.637 61.878 62.300 0.358 0.000 0.930 4 V CB 2.065 34.202 31.823 0.525 0.000 1.014 4 V HN 1.184 nan 8.190 nan 0.000 0.425 5 S N 2.859 118.672 115.700 0.188 0.000 2.756 5 S HA 0.763 5.232 4.470 -0.002 0.000 0.303 5 S C -0.540 174.146 174.600 0.144 0.000 1.135 5 S CA -0.191 58.096 58.200 0.145 0.000 1.066 5 S CB 1.006 64.260 63.200 0.089 0.000 1.008 5 S HN 1.124 nan 8.310 nan 0.000 0.482 6 S N 4.399 120.201 115.700 0.169 0.000 2.595 6 S HA 0.820 5.289 4.470 -0.002 0.000 0.281 6 S C -3.223 171.466 174.600 0.150 0.000 1.117 6 S CA -1.506 56.805 58.200 0.184 0.000 0.873 6 S CB 0.879 64.263 63.200 0.306 0.000 1.108 6 S HN 0.482 nan 8.310 nan 0.000 0.477 7 P HA 0.256 nan 4.420 nan 0.000 0.268 7 P C 0.311 177.677 177.300 0.110 0.000 1.208 7 P CA -0.416 62.741 63.100 0.095 0.000 0.777 7 P CB 0.465 32.206 31.700 0.068 0.000 0.875 8 K N 0.591 121.046 120.400 0.092 0.000 2.097 8 K HA 0.007 4.326 4.320 -0.002 0.000 0.205 8 K C 0.372 177.029 176.600 0.095 0.000 1.050 8 K CA 1.166 57.510 56.287 0.094 0.000 0.938 8 K CB -0.011 32.534 32.500 0.075 0.000 0.718 8 K HN 0.498 nan 8.250 nan 0.000 0.442 9 N N -0.026 118.721 118.700 0.078 0.000 2.242 9 N HA 0.264 5.003 4.740 -0.002 0.000 0.292 9 N C -1.395 174.148 175.510 0.054 0.000 1.125 9 N CA -0.443 52.650 53.050 0.072 0.000 0.783 9 N CB 2.835 41.358 38.487 0.061 0.000 1.558 9 N HN -0.170 nan 8.380 nan 0.000 0.472 10 V N -1.164 118.779 119.914 0.049 0.000 2.888 10 V HA 0.610 4.729 4.120 -0.002 0.000 0.309 10 V C -0.947 175.161 176.094 0.022 0.000 1.114 10 V CA -0.799 61.513 62.300 0.021 0.000 0.940 10 V CB 2.273 34.091 31.823 -0.009 0.000 1.021 10 V HN 0.543 nan 8.190 nan 0.000 0.426 11 Q N 1.434 121.242 119.800 0.012 0.000 2.377 11 Q HA 0.838 5.177 4.340 -0.002 0.000 0.271 11 Q C -0.273 175.728 176.000 0.001 0.000 1.077 11 Q CA -0.485 55.328 55.803 0.016 0.000 0.820 11 Q CB 2.710 31.460 28.738 0.020 0.000 1.347 11 Q HN 1.252 nan 8.270 nan 0.000 0.444 12 G N 0.919 109.722 108.800 0.005 0.000 2.690 12 G HA2 0.602 4.561 3.960 -0.002 0.000 0.293 12 G HA3 0.602 4.561 3.960 -0.002 0.000 0.293 12 G C -1.755 173.147 174.900 0.004 0.000 1.399 12 G CA -0.566 44.531 45.100 -0.005 0.000 0.890 12 G HN 0.265 nan 8.290 nan 0.000 0.485 13 L N 0.845 122.068 121.223 -0.000 0.000 2.325 13 L HA 0.474 4.813 4.340 -0.002 0.000 0.279 13 L C 0.997 177.868 176.870 0.003 0.000 1.054 13 L CA -0.319 54.523 54.840 0.003 0.000 0.804 13 L CB 1.609 43.669 42.059 0.001 0.000 1.200 13 L HN 0.469 nan 8.230 nan 0.000 0.436 14 S N 1.657 117.361 115.700 0.006 0.000 2.546 14 S HA 0.345 4.814 4.470 -0.002 0.000 0.290 14 S C 1.196 175.796 174.600 0.000 0.000 1.290 14 S CA 0.470 58.673 58.200 0.005 0.000 1.069 14 S CB 0.279 63.483 63.200 0.007 0.000 0.846 14 S HN 1.059 nan 8.310 nan 0.000 0.495 15 G N 2.159 110.958 108.800 -0.002 0.000 2.268 15 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.240 15 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.240 15 G C 0.376 175.272 174.900 -0.007 0.000 1.010 15 G CA 0.285 45.382 45.100 -0.005 0.000 0.618 15 G HN 1.150 nan 8.290 nan 0.000 0.516 16 S N -0.708 114.987 115.700 -0.008 0.000 2.690 16 S HA 0.733 5.202 4.470 -0.002 0.000 0.285 16 S C 0.546 175.135 174.600 -0.019 0.000 1.135 16 S CA -0.083 58.110 58.200 -0.012 0.000 1.020 16 S CB 1.575 64.768 63.200 -0.012 0.000 1.159 16 S HN 0.880 nan 8.310 nan 0.000 0.534 17 C N 0.369 119.654 119.300 -0.024 0.000 2.351 17 C HA 0.871 5.330 4.460 -0.002 0.000 0.359 17 C C -0.275 174.686 174.990 -0.048 0.000 1.193 17 C CA -0.499 58.497 59.018 -0.037 0.000 2.270 17 C CB 0.566 28.285 27.740 -0.035 0.000 2.369 17 C HN 0.759 nan 8.230 nan 0.000 0.553 18 L N 2.880 124.059 121.223 -0.073 0.000 2.455 18 L HA 0.699 5.038 4.340 -0.002 0.000 0.264 18 L C -1.411 175.382 176.870 -0.128 0.000 0.968 18 L CA -0.311 54.473 54.840 -0.093 0.000 0.827 18 L CB 1.579 43.573 42.059 -0.108 0.000 1.317 18 L HN 0.582 nan 8.230 nan 0.000 0.407 19 L N 6.193 127.347 121.223 -0.116 0.000 2.356 19 L HA 0.563 4.902 4.340 -0.002 0.000 0.277 19 L C -1.114 175.674 176.870 -0.137 0.000 0.996 19 L CA -0.363 54.398 54.840 -0.131 0.000 0.822 19 L CB 1.741 43.749 42.059 -0.085 0.000 1.256 19 L HN 0.638 nan 8.230 nan 0.000 0.413 20 I N 7.096 127.547 120.570 -0.199 0.000 2.306 20 I HA 0.267 4.436 4.170 -0.002 0.000 0.288 20 I C -2.070 174.006 176.117 -0.069 0.000 1.036 20 I CA -1.797 59.408 61.300 -0.158 0.000 1.221 20 I CB 1.556 39.379 38.000 -0.295 0.000 1.385 20 I HN 0.384 nan 8.210 nan 0.000 0.472 21 P HA 0.052 nan 4.420 nan 0.000 0.268 21 P C -0.780 176.565 177.300 0.075 0.000 1.205 21 P CA -0.186 62.925 63.100 0.018 0.000 0.771 21 P CB 0.675 32.383 31.700 0.013 0.000 0.858 22 c N 5.206 123.851 118.600 0.075 0.000 3.006 22 c HA 0.762 5.331 4.570 -0.002 0.000 0.359 22 c C -1.175 172.941 174.090 0.042 0.000 1.103 22 c CA -0.454 55.935 56.329 0.100 0.000 1.286 22 c CB -0.375 42.252 42.510 0.195 0.000 1.694 22 c HN 0.679 nan 8.230 nan 0.000 0.511 23 I N 2.523 123.122 120.570 0.048 0.000 2.969 23 I HA 1.009 5.177 4.170 -0.002 0.000 0.307 23 I C -0.968 175.206 176.117 0.095 0.000 1.149 23 I CA -0.804 60.494 61.300 -0.003 0.000 1.008 23 I CB 2.193 40.149 38.000 -0.073 0.000 1.232 23 I HN 0.715 nan 8.210 nan 0.000 0.435 24 F N 1.347 121.224 119.950 -0.122 0.000 2.685 24 F HA 0.917 5.443 4.527 -0.002 0.000 0.315 24 F C -0.883 174.801 175.800 -0.193 0.000 1.126 24 F CA -0.597 57.327 58.000 -0.128 0.000 0.950 24 F CB 1.441 40.315 39.000 -0.211 0.000 1.360 24 F HN 0.781 nan 8.300 nan 0.000 0.469 25 S N 0.308 115.998 115.700 -0.017 0.000 2.596 25 S HA 0.863 5.332 4.470 -0.002 0.000 0.270 25 S C -1.780 172.778 174.600 -0.071 0.000 1.155 25 S CA -0.702 57.360 58.200 -0.229 0.000 0.827 25 S CB 2.080 65.110 63.200 -0.283 0.000 1.130 25 S HN 1.636 nan 8.310 nan 0.000 0.467 26 Y N -3.060 117.014 120.300 -0.376 0.000 2.624 26 Y HA 0.804 5.353 4.550 -0.002 0.000 0.334 26 Y C -3.496 172.013 175.900 -0.653 0.000 1.155 26 Y CA -2.487 55.118 58.100 -0.825 0.000 1.046 26 Y CB -0.250 37.713 38.460 -0.829 0.000 1.316 26 Y HN 0.508 nan 8.280 nan 0.000 0.457 27 P HA 0.139 nan 4.420 nan 0.000 0.265 27 P C 0.340 177.523 177.300 -0.196 0.000 1.187 27 P CA 0.866 63.772 63.100 -0.323 0.000 0.766 27 P CB 1.036 32.630 31.700 -0.176 0.000 0.820 28 A N 3.147 125.857 122.820 -0.184 0.000 2.067 28 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 28 A C 1.680 179.253 177.584 -0.018 0.000 1.158 28 A CA 1.465 53.427 52.037 -0.126 0.000 0.661 28 A CB -0.756 18.171 19.000 -0.121 0.000 0.801 28 A HN 0.523 nan 8.150 nan 0.000 0.452 29 D N 0.283 120.683 120.400 -0.000 0.000 2.084 29 D HA -0.064 4.575 4.640 -0.002 0.000 0.194 29 D C 0.728 177.075 176.300 0.078 0.000 0.990 29 D CA 0.901 54.924 54.000 0.039 0.000 0.826 29 D CB -0.690 40.138 40.800 0.048 0.000 0.971 29 D HN 0.193 nan 8.370 nan 0.000 0.453 30 V N 4.616 124.598 119.914 0.113 0.000 2.583 30 V HA -0.039 4.080 4.120 -0.002 0.000 0.302 30 V C -1.805 174.367 176.094 0.131 0.000 1.033 30 V CA -0.377 62.010 62.300 0.146 0.000 1.194 30 V CB -0.168 31.763 31.823 0.180 0.000 0.879 30 V HN 0.120 nan 8.190 nan 0.000 0.482 31 P HA 0.273 nan 4.420 nan 0.000 0.287 31 P C -0.815 176.520 177.300 0.058 0.000 1.281 31 P CA -0.229 62.916 63.100 0.075 0.000 0.781 31 P CB 1.451 33.187 31.700 0.060 0.000 0.903 32 V N 2.980 122.929 119.914 0.059 0.000 2.259 32 V HA 0.255 4.374 4.120 -0.002 0.000 0.267 32 V C 0.821 176.938 176.094 0.039 0.000 1.051 32 V CA 0.021 62.343 62.300 0.036 0.000 0.830 32 V CB 0.416 32.267 31.823 0.047 0.000 1.080 32 V HN 0.673 nan 8.190 nan 0.000 0.467 36 I N 1.261 121.858 120.570 0.046 0.000 2.336 36 I HA 0.344 4.513 4.170 -0.002 0.000 0.292 36 I C 0.242 176.380 176.117 0.034 0.000 0.991 36 I CA -0.528 60.801 61.300 0.048 0.000 1.227 36 I CB 1.975 40.021 38.000 0.078 0.000 1.366 36 I HN 0.303 nan 8.210 nan 0.000 0.466 37 T N 5.686 120.241 114.554 0.003 0.000 2.771 37 T HA 0.532 4.881 4.350 -0.002 0.000 0.291 37 T C 0.031 174.656 174.700 -0.125 0.000 0.954 37 T CA -0.465 61.605 62.100 -0.051 0.000 1.045 37 T CB 1.176 70.001 68.868 -0.072 0.000 0.917 37 T HN 0.677 nan 8.240 nan 0.000 0.484 38 A N 4.171 126.919 122.820 -0.120 0.000 2.318 38 A HA 0.823 5.142 4.320 -0.002 0.000 0.324 38 A C -0.512 176.916 177.584 -0.259 0.000 1.170 38 A CA -0.725 51.242 52.037 -0.117 0.000 0.810 38 A CB 0.372 19.494 19.000 0.203 0.000 1.198 38 A HN 0.862 nan 8.150 nan 0.000 0.484 39 I N 1.072 121.345 120.570 -0.493 0.000 2.534 39 I HA 0.330 4.499 4.170 -0.002 0.000 0.288 39 I C -1.453 174.396 176.117 -0.447 0.000 1.077 39 I CA -0.167 60.833 61.300 -0.501 0.000 1.051 39 I CB 2.023 39.598 38.000 -0.708 0.000 1.234 39 I HN 0.768 nan 8.210 nan 0.000 0.425 40 W N 5.102 126.279 121.300 -0.206 0.000 2.475 40 W HA 0.564 5.223 4.660 -0.001 0.000 0.317 40 W C -0.819 175.595 176.519 -0.176 0.000 1.046 40 W CA -0.294 57.041 57.345 -0.016 0.000 1.215 40 W CB 1.440 30.974 29.460 0.123 0.000 1.335 40 W HN 0.264 nan 8.180 nan 0.000 0.471 41 Y N 2.072 122.599 120.300 0.378 0.000 2.487 41 Y HA 0.391 4.940 4.550 -0.001 0.000 0.337 41 Y C -0.688 175.339 175.900 0.211 0.000 1.076 41 Y CA -1.351 56.911 58.100 0.269 0.000 1.115 41 Y CB 1.373 40.009 38.460 0.294 0.000 1.235 41 Y HN 0.295 nan 8.280 nan 0.000 0.468 42 Y N 1.991 122.378 120.300 0.145 0.000 2.341 42 Y HA 0.378 4.927 4.550 -0.002 0.000 0.338 42 Y C -0.226 175.677 175.900 0.006 0.000 0.965 42 Y CA -1.646 56.351 58.100 -0.172 0.000 1.108 42 Y CB 1.140 39.470 38.460 -0.218 0.000 1.180 42 Y HN 0.755 nan 8.280 nan 0.000 0.458 43 D N 4.420 124.389 120.400 -0.719 0.000 2.737 43 D HA -0.330 4.309 4.640 -0.002 0.000 0.238 43 D C 0.282 176.490 176.300 -0.153 0.000 1.157 43 D CA 1.268 54.987 54.000 -0.469 0.000 0.694 43 D CB -1.292 39.169 40.800 -0.565 0.000 1.021 43 D HN 0.788 nan 8.370 nan 0.000 0.420 44 Y N 0.810 121.007 120.300 -0.172 0.000 2.151 44 Y HA -0.309 4.239 4.550 -0.002 0.000 0.284 44 Y C 2.406 178.188 175.900 -0.196 0.000 1.166 44 Y CA 2.650 60.634 58.100 -0.194 0.000 1.163 44 Y CB -0.379 37.961 38.460 -0.200 0.000 0.974 44 Y HN 0.353 nan 8.280 nan 0.000 0.511 45 S N -1.065 114.581 115.700 -0.090 0.000 2.489 45 S HA 0.174 4.643 4.470 -0.002 0.000 0.228 45 S C 1.548 176.047 174.600 -0.168 0.000 0.995 45 S CA 0.312 58.425 58.200 -0.145 0.000 0.934 45 S CB -0.427 62.756 63.200 -0.028 0.000 0.771 45 S HN 0.517 nan 8.310 nan 0.000 0.522 46 G N 1.741 110.450 108.800 -0.152 0.000 3.223 46 G HA2 0.278 4.237 3.960 -0.002 0.000 0.198 46 G HA3 0.278 4.237 3.960 -0.002 0.000 0.198 46 G C 0.822 175.658 174.900 -0.107 0.000 1.980 46 G CA -0.435 44.597 45.100 -0.114 0.000 0.828 46 G HN 0.309 nan 8.290 nan 0.000 0.680 47 K N -0.012 120.355 120.400 -0.055 0.000 2.280 47 K HA 0.009 4.328 4.320 -0.002 0.000 0.202 47 K C 0.956 177.557 176.600 0.002 0.000 1.047 47 K CA 0.395 56.681 56.287 -0.002 0.000 0.942 47 K CB 0.041 32.586 32.500 0.075 0.000 0.739 47 K HN 0.342 nan 8.250 nan 0.000 0.457 48 R N 2.053 122.531 120.500 -0.036 0.000 3.127 48 R HA -0.207 4.132 4.340 -0.002 0.000 0.247 48 R C -1.338 175.073 176.300 0.185 0.000 0.896 48 R CA 0.220 56.306 56.100 -0.024 0.000 0.624 48 R CB -1.441 28.697 30.300 -0.271 0.000 1.154 48 R HN 0.316 nan 8.270 nan 0.000 0.474 49 Q N 0.914 120.903 119.800 0.315 0.000 2.261 49 Q HA 0.312 4.651 4.340 -0.002 0.000 0.252 49 Q C -0.121 176.127 176.000 0.414 0.000 0.915 49 Q CA -0.620 55.417 55.803 0.390 0.000 0.915 49 Q CB 2.054 31.104 28.738 0.521 0.000 1.204 49 Q HN 0.147 nan 8.270 nan 0.000 0.421 50 V N 3.994 124.111 119.914 0.337 0.000 2.455 50 V HA -0.010 4.108 4.120 -0.002 0.000 0.273 50 V C 0.871 177.065 176.094 0.166 0.000 1.045 50 V CA 0.123 62.554 62.300 0.218 0.000 0.976 50 V CB 1.030 32.967 31.823 0.191 0.000 0.993 50 V HN 0.748 nan 8.190 nan 0.000 0.475 51 V N 5.724 125.641 119.914 0.004 0.000 2.492 51 V HA 0.207 4.326 4.120 -0.002 0.000 0.241 51 V C 0.548 176.663 176.094 0.036 0.000 1.041 51 V CA 1.013 63.203 62.300 -0.184 0.000 1.057 51 V CB 0.178 31.796 31.823 -0.342 0.000 0.711 51 V HN 0.582 nan 8.190 nan 0.000 0.468 52 I N -0.159 120.481 120.570 0.117 0.000 2.686 52 I HA 0.527 4.696 4.170 -0.002 0.000 0.295 52 I C -1.226 174.982 176.117 0.153 0.000 1.114 52 I CA -0.318 61.083 61.300 0.169 0.000 1.038 52 I CB 1.925 40.089 38.000 0.273 0.000 1.238 52 I HN 0.238 nan 8.210 nan 0.000 0.420 53 H N 4.167 123.276 119.070 0.064 0.000 3.287 53 H HA 0.166 4.721 4.556 -0.002 0.000 0.329 53 H C 0.471 175.826 175.328 0.046 0.000 1.130 53 H CA -0.048 56.014 56.048 0.023 0.000 1.593 53 H CB 1.635 31.399 29.762 0.002 0.000 1.916 53 H HN 0.650 nan 8.280 nan 0.000 0.503 54 S N 1.529 117.301 115.700 0.121 0.000 2.423 54 S HA -0.068 4.401 4.470 -0.002 0.000 0.231 54 S C 2.047 176.764 174.600 0.195 0.000 1.014 54 S CA 0.930 59.213 58.200 0.139 0.000 0.965 54 S CB 0.001 63.252 63.200 0.084 0.000 0.785 54 S HN 0.592 nan 8.310 nan 0.000 0.495 55 G N 1.012 110.012 108.800 0.332 0.000 2.404 55 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.214 55 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.214 55 G C 0.329 175.344 174.900 0.193 0.000 1.189 55 G CA 0.865 46.145 45.100 0.300 0.000 0.789 55 G HN 0.547 nan 8.290 nan 0.000 0.533 56 D N -0.362 120.103 120.400 0.109 0.000 2.346 56 D HA 0.225 4.864 4.640 -0.002 0.000 0.255 56 D C -1.823 174.415 176.300 -0.103 0.000 1.276 56 D CA -1.577 52.356 54.000 -0.113 0.000 0.941 56 D CB 2.086 42.727 40.800 -0.265 0.000 1.199 56 D HN 0.020 nan 8.370 nan 0.000 0.537 57 P HA -0.123 nan 4.420 nan 0.000 0.226 57 P C 0.798 178.112 177.300 0.023 0.000 1.146 57 P CA 0.586 63.716 63.100 0.051 0.000 0.773 57 P CB 0.508 32.244 31.700 0.060 0.000 0.772 58 K N -0.289 120.102 120.400 -0.014 0.000 2.296 58 K HA 0.057 4.376 4.320 -0.002 0.000 0.200 58 K C 2.088 178.679 176.600 -0.014 0.000 1.048 58 K CA 0.619 56.901 56.287 -0.009 0.000 0.966 58 K CB -0.345 32.144 32.500 -0.019 0.000 0.754 58 K HN 0.223 nan 8.250 nan 0.000 0.466 59 L N 1.328 122.513 121.223 -0.062 0.000 2.465 59 L HA -0.022 4.316 4.340 -0.002 0.000 0.224 59 L C 0.561 177.460 176.870 0.049 0.000 1.145 59 L CA 0.041 54.851 54.840 -0.050 0.000 0.834 59 L CB -0.174 41.762 42.059 -0.206 0.000 0.944 59 L HN -0.087 nan 8.230 nan 0.000 0.451 60 V N 0.901 120.862 119.914 0.078 0.000 2.599 60 V HA -0.114 4.005 4.120 -0.002 0.000 0.300 60 V C 0.319 176.505 176.094 0.154 0.000 1.034 60 V CA -0.139 62.246 62.300 0.141 0.000 1.115 60 V CB 0.760 32.669 31.823 0.144 0.000 0.934 60 V HN 0.199 nan 8.190 nan 0.000 0.485 61 D N 3.599 124.135 120.400 0.227 0.000 2.423 61 D HA 0.053 4.692 4.640 -0.002 0.000 0.238 61 D C 1.191 177.575 176.300 0.139 0.000 1.142 61 D CA 0.096 54.217 54.000 0.202 0.000 0.884 61 D CB 0.715 41.696 40.800 0.302 0.000 1.199 61 D HN 0.507 nan 8.370 nan 0.000 0.438 62 K N 1.838 122.272 120.400 0.057 0.000 2.103 62 K HA -0.199 4.120 4.320 -0.002 0.000 0.207 62 K C 1.987 178.558 176.600 -0.049 0.000 1.048 62 K CA 1.216 57.511 56.287 0.012 0.000 0.930 62 K CB -0.108 32.389 32.500 -0.005 0.000 0.716 62 K HN 0.497 nan 8.250 nan 0.000 0.444 63 R N -0.177 120.230 120.500 -0.156 0.000 2.237 63 R HA -0.071 4.268 4.340 -0.002 0.000 0.219 63 R C 1.105 177.122 176.300 -0.471 0.000 1.080 63 R CA 1.303 57.185 56.100 -0.362 0.000 0.995 63 R CB -0.202 29.758 30.300 -0.566 0.000 0.875 63 R HN 0.096 nan 8.270 nan 0.000 0.462 64 F N 0.594 120.548 119.950 0.007 0.000 2.724 64 F HA 0.321 4.847 4.527 -0.002 0.000 0.306 64 F C 0.882 176.695 175.800 0.021 0.000 1.100 64 F CA -0.853 57.157 58.000 0.017 0.000 1.255 64 F CB 0.116 39.145 39.000 0.049 0.000 1.072 64 F HN -0.162 nan 8.300 nan 0.000 0.589 65 R N 0.766 121.364 120.500 0.163 0.000 2.480 65 R HA 0.261 4.600 4.340 -0.002 0.000 0.303 65 R C 1.300 177.646 176.300 0.076 0.000 0.985 65 R CA 1.256 57.422 56.100 0.109 0.000 1.051 65 R CB -0.233 30.110 30.300 0.071 0.000 0.935 65 R HN 0.523 nan 8.270 nan 0.000 0.410 66 G N 3.974 112.817 108.800 0.072 0.000 2.234 66 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.260 66 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.260 66 G C 0.852 175.780 174.900 0.047 0.000 0.987 66 G CA 0.439 45.568 45.100 0.049 0.000 0.625 66 G HN 0.680 nan 8.290 nan 0.000 0.532 67 R N 0.173 120.717 120.500 0.073 0.000 2.365 67 R HA 0.576 4.915 4.340 -0.002 0.000 0.223 67 R C 0.883 177.224 176.300 0.070 0.000 0.899 67 R CA 0.755 56.896 56.100 0.069 0.000 1.059 67 R CB 0.832 31.182 30.300 0.083 0.000 1.086 67 R HN 0.606 nan 8.270 nan 0.000 0.522 68 A N 1.540 124.407 122.820 0.078 0.000 2.355 68 A HA 0.533 4.852 4.320 -0.002 0.000 0.317 68 A C -1.004 176.583 177.584 0.005 0.000 1.094 68 A CA -0.531 51.516 52.037 0.017 0.000 0.764 68 A CB 1.334 20.342 19.000 0.013 0.000 1.230 68 A HN 0.068 nan 8.150 nan 0.000 0.448 69 E N 0.878 121.056 120.200 -0.036 0.000 2.292 69 E HA 0.367 4.716 4.350 -0.002 0.000 0.272 69 E C -1.639 174.946 176.600 -0.027 0.000 0.881 69 E CA -0.912 55.481 56.400 -0.012 0.000 0.754 69 E CB 2.556 32.250 29.700 -0.010 0.000 1.201 69 E HN 0.501 nan 8.360 nan 0.000 0.425 70 L N 3.841 125.082 121.223 0.031 0.000 2.282 70 L HA 0.226 4.565 4.340 -0.002 0.000 0.287 70 L C -0.404 176.493 176.870 0.046 0.000 1.075 70 L CA 0.128 55.008 54.840 0.068 0.000 0.839 70 L CB 0.360 42.509 42.059 0.150 0.000 1.219 70 L HN 0.605 nan 8.230 nan 0.000 0.434 71 M N 4.496 124.104 119.600 0.014 0.000 3.029 71 M HA 0.386 4.865 4.480 -0.002 0.000 0.267 71 M C 0.550 176.868 176.300 0.030 0.000 1.270 71 M CA -0.127 55.181 55.300 0.014 0.000 1.101 71 M CB -0.574 32.019 32.600 -0.011 0.000 1.266 71 M HN 0.620 nan 8.290 nan 0.000 0.503 72 G N 0.650 109.483 108.800 0.056 0.000 3.075 72 G HA2 0.603 4.562 3.960 -0.002 0.000 0.253 72 G HA3 0.603 4.562 3.960 -0.002 0.000 0.253 72 G C -1.146 173.796 174.900 0.070 0.000 1.353 72 G CA -0.638 44.504 45.100 0.070 0.000 1.051 72 G HN 0.430 nan 8.290 nan 0.000 0.553 73 N N -0.919 117.828 118.700 0.077 0.000 2.542 73 N HA 0.188 4.927 4.740 -0.002 0.000 0.288 73 N C 1.228 176.769 175.510 0.051 0.000 1.115 73 N CA -0.624 52.432 53.050 0.010 0.000 0.924 73 N CB 1.289 39.717 38.487 -0.098 0.000 1.526 73 N HN 0.189 nan 8.380 nan 0.000 0.515 74 M N 0.895 120.556 119.600 0.101 0.000 2.149 74 M HA -0.128 4.351 4.480 -0.002 0.000 0.261 74 M C 0.705 177.079 176.300 0.123 0.000 1.064 74 M CA 1.500 56.938 55.300 0.230 0.000 1.102 74 M CB -0.661 32.056 32.600 0.195 0.000 1.369 74 M HN 0.645 nan 8.290 nan 0.000 0.408 75 D N -0.879 119.504 120.400 -0.029 0.000 2.219 75 D HA -0.134 4.505 4.640 -0.002 0.000 0.205 75 D C 1.416 177.715 176.300 -0.002 0.000 0.970 75 D CA 1.166 55.135 54.000 -0.052 0.000 0.851 75 D CB -0.268 40.439 40.800 -0.156 0.000 0.943 75 D HN 0.615 nan 8.370 nan 0.000 0.488 76 H N 0.206 119.244 119.070 -0.053 0.000 2.551 76 H HA 0.170 4.725 4.556 -0.002 0.000 0.271 76 H C 0.074 175.264 175.328 -0.230 0.000 0.984 76 H CA -0.219 55.760 56.048 -0.114 0.000 1.164 76 H CB 0.437 30.155 29.762 -0.073 0.000 1.437 76 H HN -0.094 nan 8.280 nan 0.000 0.550 77 K N 0.479 120.734 120.400 -0.241 0.000 3.117 77 K HA -0.136 4.183 4.320 -0.002 0.000 0.269 77 K C -1.160 175.107 176.600 -0.555 0.000 1.098 77 K CA 0.117 55.898 56.287 -0.844 0.000 0.785 77 K CB -1.472 30.491 32.500 -0.895 0.000 1.242 77 K HN 0.062 nan 8.250 nan 0.000 0.491 78 V N 0.451 120.299 119.914 -0.111 0.000 2.495 78 V HA 0.215 4.334 4.120 -0.002 0.000 0.298 78 V C 0.962 177.128 176.094 0.120 0.000 1.031 78 V CA -0.502 61.801 62.300 0.004 0.000 0.871 78 V CB 1.590 33.427 31.823 0.024 0.000 0.988 78 V HN 0.503 nan 8.190 nan 0.000 0.432 79 c N 1.228 119.853 118.600 0.042 0.000 2.976 79 c HA 0.385 4.954 4.570 -0.002 0.000 0.274 79 c C 0.578 174.714 174.090 0.076 0.000 1.487 79 c CA -1.374 54.876 56.329 -0.131 0.000 1.789 79 c CB -1.804 40.109 42.510 -0.995 0.000 2.771 79 c HN 0.776 nan 8.230 nan 0.000 0.551 80 N N 2.294 121.034 118.700 0.066 0.000 2.219 80 N HA 0.156 4.895 4.740 -0.002 0.000 0.263 80 N C -0.728 174.757 175.510 -0.041 0.000 1.269 80 N CA 0.597 53.662 53.050 0.026 0.000 0.831 80 N CB 0.418 38.902 38.487 -0.006 0.000 1.059 80 N HN 0.559 nan 8.380 nan 0.000 0.475 81 L N 3.000 124.072 121.223 -0.252 0.000 2.313 81 L HA 0.494 4.833 4.340 -0.002 0.000 0.283 81 L C -1.176 175.473 176.870 -0.369 0.000 1.013 81 L CA -0.830 53.703 54.840 -0.512 0.000 0.816 81 L CB 1.310 42.577 42.059 -1.320 0.000 1.236 81 L HN 0.407 nan 8.230 nan 0.000 0.419 82 L N 6.139 127.209 121.223 -0.255 0.000 2.287 82 L HA 0.584 4.923 4.340 -0.002 0.000 0.287 82 L C -1.368 175.396 176.870 -0.177 0.000 1.022 82 L CA -0.073 54.658 54.840 -0.181 0.000 0.814 82 L CB 1.139 43.136 42.059 -0.102 0.000 1.217 82 L HN 0.594 nan 8.230 nan 0.000 0.420 83 L N 5.814 126.929 121.223 -0.180 0.000 2.296 83 L HA 0.551 4.890 4.340 -0.002 0.000 0.286 83 L C -0.135 176.694 176.870 -0.067 0.000 1.023 83 L CA -0.577 54.187 54.840 -0.127 0.000 0.812 83 L CB 1.360 43.310 42.059 -0.182 0.000 1.223 83 L HN 0.593 nan 8.230 nan 0.000 0.421 84 K N 1.329 121.714 120.400 -0.025 0.000 2.238 84 K HA 0.413 4.732 4.320 -0.002 0.000 0.239 84 K C -0.867 175.731 176.600 -0.002 0.000 0.987 84 K CA -1.021 55.257 56.287 -0.016 0.000 0.857 84 K CB 1.351 33.845 32.500 -0.010 0.000 1.154 84 K HN 0.491 nan 8.250 nan 0.000 0.439 85 D N 1.165 121.561 120.400 -0.007 0.000 2.735 85 D HA -0.186 4.453 4.640 -0.002 0.000 0.235 85 D C -0.782 175.516 176.300 -0.003 0.000 1.175 85 D CA 0.501 54.498 54.000 -0.005 0.000 0.683 85 D CB -1.252 39.545 40.800 -0.005 0.000 1.008 85 D HN 0.320 nan 8.370 nan 0.000 0.416 86 L N -0.095 121.126 121.223 -0.003 0.000 2.513 86 L HA 0.089 4.428 4.340 -0.002 0.000 0.272 86 L C 1.006 177.878 176.870 0.004 0.000 1.187 86 L CA 0.574 55.417 54.840 0.004 0.000 0.895 86 L CB 0.320 42.379 42.059 0.001 0.000 1.147 86 L HN 0.018 nan 8.230 nan 0.000 0.483 87 K N 4.519 124.922 120.400 0.006 0.000 2.208 87 K HA 0.359 4.678 4.320 -0.002 0.000 0.247 87 K C -1.757 174.853 176.600 0.017 0.000 0.953 87 K CA -1.637 54.649 56.287 -0.002 0.000 0.837 87 K CB 1.292 33.774 32.500 -0.029 0.000 1.131 87 K HN 0.046 nan 8.250 nan 0.000 0.431 88 P HA -0.150 nan 4.420 nan 0.000 0.221 88 P C -0.177 177.154 177.300 0.050 0.000 1.145 88 P CA 1.128 64.250 63.100 0.036 0.000 0.795 88 P CB 0.335 32.051 31.700 0.027 0.000 0.775 89 E N -1.009 119.206 120.200 0.024 0.000 2.478 89 E HA -0.098 4.251 4.350 -0.002 0.000 0.198 89 E C 1.226 177.842 176.600 0.026 0.000 1.046 89 E CA 0.632 57.045 56.400 0.021 0.000 0.870 89 E CB -0.746 28.934 29.700 -0.033 0.000 0.818 89 E HN 0.300 nan 8.360 nan 0.000 0.527 90 D N 0.190 120.623 120.400 0.055 0.000 2.347 90 D HA 0.015 4.654 4.640 -0.002 0.000 0.215 90 D C 0.008 176.505 176.300 0.328 0.000 0.976 90 D CA 0.344 54.429 54.000 0.141 0.000 0.884 90 D CB 0.042 40.944 40.800 0.170 0.000 0.915 90 D HN -0.025 nan 8.370 nan 0.000 0.526 91 S N 0.133 115.990 115.700 0.263 0.000 2.549 91 S HA 0.454 4.923 4.470 -0.002 0.000 0.286 91 S C 0.804 175.659 174.600 0.424 0.000 1.314 91 S CA 0.258 58.639 58.200 0.302 0.000 1.062 91 S CB 1.334 64.645 63.200 0.186 0.000 0.865 91 S HN 0.444 nan 8.310 nan 0.000 0.498 92 G N 1.899 110.950 108.800 0.418 0.000 2.350 92 G HA2 0.295 4.254 3.960 -0.002 0.000 0.276 92 G HA3 0.295 4.254 3.960 -0.002 0.000 0.276 92 G C -1.322 173.719 174.900 0.235 0.000 1.313 92 G CA -0.863 44.401 45.100 0.273 0.000 0.903 92 G HN 0.618 nan 8.290 nan 0.000 0.490 93 T N 0.732 115.272 114.554 -0.023 0.000 2.794 93 T HA 0.646 4.995 4.350 -0.002 0.000 0.280 93 T C -1.372 173.328 174.700 -0.000 0.000 0.987 93 T CA 0.055 62.206 62.100 0.085 0.000 0.993 93 T CB 1.019 69.907 68.868 0.034 0.000 0.939 93 T HN 0.382 nan 8.240 nan 0.000 0.449 94 Y N 2.302 122.750 120.300 0.248 0.000 2.352 94 Y HA 0.516 5.065 4.550 -0.002 0.000 0.339 94 Y C 0.325 176.516 175.900 0.485 0.000 0.992 94 Y CA -1.134 57.199 58.100 0.387 0.000 1.100 94 Y CB 1.366 40.028 38.460 0.337 0.000 1.192 94 Y HN 0.566 nan 8.280 nan 0.000 0.458 95 N N 2.195 121.232 118.700 0.563 0.000 2.258 95 N HA 0.400 5.138 4.740 -0.002 0.000 0.299 95 N C -1.701 173.875 175.510 0.110 0.000 1.047 95 N CA -0.655 52.575 53.050 0.300 0.000 0.814 95 N CB 1.614 40.154 38.487 0.089 0.000 1.413 95 N HN 0.409 nan 8.380 nan 0.000 0.478 96 F N 1.670 121.332 119.950 -0.479 0.000 2.399 96 F HA 0.591 5.117 4.527 -0.002 0.000 0.334 96 F C 0.032 175.622 175.800 -0.350 0.000 1.097 96 F CA -0.695 56.775 58.000 -0.882 0.000 1.076 96 F CB 0.957 39.149 39.000 -1.346 0.000 1.162 96 F HN 0.319 nan 8.300 nan 0.000 0.495 97 R N 6.070 125.840 120.500 -1.217 0.000 2.604 97 R HA 0.541 4.880 4.340 -0.002 0.000 0.281 97 R C -2.107 173.545 176.300 -1.081 0.000 1.020 97 R CA -0.646 54.968 56.100 -0.810 0.000 0.899 97 R CB 1.507 31.595 30.300 -0.353 0.000 1.205 97 R HN 0.669 nan 8.270 nan 0.000 0.450 98 F N 0.354 119.841 119.950 -0.772 0.000 2.565 98 F HA 0.613 5.139 4.527 -0.001 0.000 0.313 98 F C -1.260 174.383 175.800 -0.262 0.000 1.091 98 F CA -0.848 56.787 58.000 -0.610 0.000 0.915 98 F CB 1.968 40.564 39.000 -0.673 0.000 1.208 98 F HN 0.407 nan 8.300 nan 0.000 0.453 99 E N 4.057 124.190 120.200 -0.112 0.000 2.234 99 E HA 0.464 4.813 4.350 -0.002 0.000 0.266 99 E C -0.110 176.498 176.600 0.013 0.000 0.877 99 E CA -0.553 55.788 56.400 -0.098 0.000 0.758 99 E CB 2.868 32.504 29.700 -0.106 0.000 1.170 99 E HN 0.786 nan 8.360 nan 0.000 0.415 100 I N 0.664 121.255 120.570 0.035 0.000 3.194 100 I HA 0.058 4.227 4.170 -0.002 0.000 0.271 100 I C 0.643 176.776 176.117 0.027 0.000 1.150 100 I CA 0.288 61.609 61.300 0.035 0.000 1.440 100 I CB 0.474 38.488 38.000 0.023 0.000 1.276 100 I HN 0.557 nan 8.210 nan 0.000 0.457 104 N N 3.464 122.159 118.700 -0.008 0.000 2.868 104 N HA 0.371 5.109 4.740 -0.002 0.000 0.252 104 N C -0.475 175.042 175.510 0.011 0.000 1.130 104 N CA -0.007 53.098 53.050 0.092 0.000 1.026 104 N CB 0.493 39.185 38.487 0.342 0.000 1.335 104 N HN 0.631 nan 8.380 nan 0.000 0.516 105 R N -0.013 120.323 120.500 -0.273 0.000 2.764 105 R HA 0.542 4.881 4.340 -0.002 0.000 0.270 105 R C -1.570 174.450 176.300 -0.467 0.000 1.014 105 R CA -1.066 54.830 56.100 -0.341 0.000 0.904 105 R CB 2.206 32.351 30.300 -0.259 0.000 1.236 105 R HN 0.183 nan 8.270 nan 0.000 0.466 106 W N 2.554 123.352 121.300 -0.836 0.000 3.372 106 W HA 0.507 5.166 4.660 -0.002 0.000 0.315 106 W C -2.293 173.913 176.519 -0.521 0.000 1.223 106 W CA -0.984 55.958 57.345 -0.671 0.000 1.202 106 W CB 2.222 31.333 29.460 -0.582 0.000 1.367 106 W HN 0.527 nan 8.180 nan 0.000 0.531 107 L N 5.533 126.262 121.223 -0.823 0.000 2.356 107 L HA 0.394 4.733 4.340 -0.002 0.000 0.277 107 L C -0.661 175.863 176.870 -0.576 0.000 0.996 107 L CA -0.005 54.479 54.840 -0.592 0.000 0.822 107 L CB 1.362 43.059 42.059 -0.602 0.000 1.256 107 L HN 0.344 nan 8.230 nan 0.000 0.413 108 D N 3.278 123.571 120.400 -0.178 0.000 2.336 108 D HA 0.135 4.774 4.640 -0.002 0.000 0.249 108 D C 1.058 177.279 176.300 -0.132 0.000 1.213 108 D CA 0.018 54.025 54.000 0.011 0.000 0.870 108 D CB 1.321 42.233 40.800 0.186 0.000 1.076 108 D HN 0.442 nan 8.370 nan 0.000 0.483 109 V N 2.321 122.137 119.914 -0.163 0.000 3.041 109 V HA 0.008 4.127 4.120 -0.002 0.000 0.260 109 V C 1.786 177.848 176.094 -0.053 0.000 1.105 109 V CA 0.692 62.891 62.300 -0.168 0.000 1.125 109 V CB -0.358 31.359 31.823 -0.177 0.000 0.730 109 V HN 0.242 nan 8.190 nan 0.000 0.479 110 K N 1.514 121.924 120.400 0.017 0.000 2.044 110 K HA 0.319 4.638 4.320 -0.002 0.000 0.204 110 K C 1.450 178.109 176.600 0.097 0.000 1.045 110 K CA 1.106 57.430 56.287 0.061 0.000 0.951 110 K CB -0.872 31.682 32.500 0.090 0.000 0.738 110 K HN 0.800 nan 8.250 nan 0.000 0.443 111 G N 0.547 109.430 108.800 0.138 0.000 2.752 111 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.234 111 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.234 111 G C -0.575 174.469 174.900 0.240 0.000 1.367 111 G CA 0.032 45.264 45.100 0.219 0.000 0.879 111 G HN 0.215 nan 8.290 nan 0.000 0.563 112 T N 0.918 115.665 114.554 0.321 0.000 2.807 112 T HA 0.633 4.982 4.350 -0.002 0.000 0.279 112 T C 0.170 175.036 174.700 0.277 0.000 0.993 112 T CA 0.111 62.371 62.100 0.266 0.000 0.970 112 T CB 1.574 70.597 68.868 0.258 0.000 0.950 112 T HN 0.750 nan 8.240 nan 0.000 0.441 113 T N 3.166 117.841 114.554 0.201 0.000 2.743 113 T HA 0.432 4.781 4.350 -0.002 0.000 0.293 113 T C 0.076 174.888 174.700 0.187 0.000 0.945 113 T CA -0.432 61.788 62.100 0.200 0.000 1.030 113 T CB 0.560 69.510 68.868 0.137 0.000 0.912 113 T HN 0.304 nan 8.240 nan 0.000 0.483 114 V N 4.392 124.459 119.914 0.255 0.000 2.394 114 V HA 0.433 4.552 4.120 -0.002 0.000 0.282 114 V C 0.404 176.602 176.094 0.172 0.000 1.031 114 V CA -0.607 61.803 62.300 0.184 0.000 0.881 114 V CB 1.667 33.604 31.823 0.190 0.000 0.982 114 V HN 0.918 nan 8.190 nan 0.000 0.451 115 T N 4.505 119.124 114.554 0.108 0.000 2.786 115 T HA 0.498 4.847 4.350 -0.002 0.000 0.283 115 T C -0.402 174.340 174.700 0.070 0.000 0.992 115 T CA -0.342 61.813 62.100 0.093 0.000 0.954 115 T CB 1.465 70.376 68.868 0.071 0.000 0.934 115 T HN 0.333 nan 8.240 nan 0.000 0.440 116 V N 3.657 123.616 119.914 0.074 0.000 2.347 116 V HA 0.473 4.592 4.120 -0.002 0.000 0.280 116 V C 0.691 176.810 176.094 0.042 0.000 1.021 116 V CA -0.626 61.705 62.300 0.052 0.000 0.847 116 V CB 1.364 33.221 31.823 0.057 0.000 0.990 116 V HN 0.926 nan 8.190 nan 0.000 0.444 117 T N 3.527 118.100 114.554 0.030 0.000 2.934 117 T HA 0.632 4.981 4.350 -0.002 0.000 0.283 117 T C -0.117 174.595 174.700 0.019 0.000 1.005 117 T CA 0.040 62.155 62.100 0.025 0.000 1.041 117 T CB 1.729 70.610 68.868 0.022 0.000 1.042 117 T HN 0.875 nan 8.240 nan 0.000 0.505 118 T N 0.000 114.564 114.554 0.017 0.000 3.816 118 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 118 T CA 0.000 62.108 62.100 0.013 0.000 1.349 118 T CB 0.000 68.876 68.868 0.013 0.000 0.612 118 T HN 0.000 nan 8.240 nan 0.000 0.658