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 1zbb_1_C DATA FIRST_RESID 10 DATA SEQUENCE TRAXXKTRSS RAGLQFPVGR VHRLLRKGNY AERVGAGAPV YLAAVLEYLT DATA SEQUENCE AEILELAGNA ARDNKKTRII PRHLQLAVRN DEELNKLLGR VTIAQGGVLP DATA SEQUENCE NIQSVLLPKK TXXXXXXXSK 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.704 174.700 0.007 0.000 1.109 10 T CA 0.000 62.104 62.100 0.006 0.000 1.349 10 T CB 0.000 68.871 68.868 0.006 0.000 0.612 11 R N 3.025 123.530 120.500 0.008 0.000 2.115 11 R HA 0.552 4.892 4.340 0.000 0.000 0.239 11 R C 1.035 177.341 176.300 0.011 0.000 1.133 11 R CA 2.202 58.307 56.100 0.010 0.000 0.935 11 R CB -0.683 29.623 30.300 0.011 0.000 0.853 11 R HN 0.951 nan 8.270 nan 0.000 0.433 16 T N 0.794 115.360 114.554 0.021 0.000 2.860 16 T HA 0.236 4.586 4.350 0.000 0.000 0.299 16 T C 1.179 175.898 174.700 0.031 0.000 1.045 16 T CA -0.511 61.605 62.100 0.026 0.000 1.071 16 T CB 1.156 70.040 68.868 0.027 0.000 0.985 16 T HN 0.669 nan 8.240 nan 0.000 0.537 17 R N 0.715 121.238 120.500 0.039 0.000 2.148 17 R HA -0.045 4.295 4.340 0.000 0.000 0.227 17 R C 2.808 179.132 176.300 0.039 0.000 1.103 17 R CA 1.137 57.262 56.100 0.042 0.000 0.983 17 R CB -0.461 29.873 30.300 0.056 0.000 0.874 17 R HN 0.647 nan 8.270 nan 0.000 0.451 18 S N 0.656 116.382 115.700 0.044 0.000 2.356 18 S HA -0.162 4.308 4.470 0.000 0.000 0.223 18 S C 2.137 176.759 174.600 0.037 0.000 1.032 18 S CA 1.766 59.995 58.200 0.048 0.000 1.005 18 S CB -0.178 63.056 63.200 0.057 0.000 0.867 18 S HN 0.512 nan 8.310 nan 0.000 0.449 19 S N 2.047 117.765 115.700 0.031 0.000 2.368 19 S HA -0.148 4.322 4.470 0.000 0.000 0.225 19 S C 1.822 176.433 174.600 0.019 0.000 1.030 19 S CA 1.289 59.503 58.200 0.024 0.000 0.999 19 S CB -0.481 62.731 63.200 0.020 0.000 0.844 19 S HN 0.452 nan 8.310 nan 0.000 0.459 20 R N 1.640 122.152 120.500 0.020 0.000 2.127 20 R HA 0.046 4.386 4.340 0.000 0.000 0.238 20 R C 2.087 178.394 176.300 0.012 0.000 1.134 20 R CA 1.314 57.423 56.100 0.016 0.000 0.975 20 R CB -0.612 29.700 30.300 0.020 0.000 0.865 20 R HN 0.558 nan 8.270 nan 0.000 0.447 21 A N -0.805 122.024 122.820 0.014 0.000 2.275 21 A HA 0.278 4.598 4.320 0.000 0.000 0.212 21 A C 1.181 178.765 177.584 -0.001 0.000 1.201 21 A CA 0.489 52.529 52.037 0.005 0.000 0.843 21 A CB 0.030 19.035 19.000 0.008 0.000 0.873 21 A HN 0.503 nan 8.150 nan 0.000 0.492 22 G N -0.726 108.078 108.800 0.008 0.000 2.182 22 G HA2 -0.193 3.767 3.960 0.000 0.000 0.248 22 G HA3 -0.193 3.767 3.960 0.000 0.000 0.248 22 G C -0.111 174.797 174.900 0.013 0.000 1.042 22 G CA 0.484 45.588 45.100 0.006 0.000 0.775 22 G HN 0.459 nan 8.290 nan 0.000 0.501 23 L N -1.053 120.187 121.223 0.029 0.000 2.322 23 L HA 0.536 4.876 4.340 0.000 0.000 0.269 23 L C 1.258 178.180 176.870 0.087 0.000 1.012 23 L CA -1.280 53.592 54.840 0.053 0.000 0.815 23 L CB 1.472 43.569 42.059 0.064 0.000 1.295 23 L HN -0.038 nan 8.230 nan 0.000 0.438 24 Q N 0.507 120.389 119.800 0.137 0.000 2.259 24 Q HA 0.199 4.539 4.340 0.000 0.000 0.201 24 Q C 0.003 176.154 176.000 0.251 0.000 0.938 24 Q CA 0.645 56.553 55.803 0.175 0.000 0.872 24 Q CB 0.223 29.083 28.738 0.204 0.000 0.971 24 Q HN 0.336 nan 8.270 nan 0.000 0.494 25 F N 3.275 123.232 119.950 0.011 0.000 2.496 25 F HA 0.137 4.664 4.527 0.000 0.000 0.344 25 F C -1.644 174.167 175.800 0.018 0.000 1.155 25 F CA -2.393 55.616 58.000 0.015 0.000 1.302 25 F CB 0.125 39.135 39.000 0.017 0.000 1.159 25 F HN -0.071 nan 8.300 nan 0.000 0.595 26 P HA 0.080 nan 4.420 nan 0.000 0.279 26 P C 0.498 177.850 177.300 0.086 0.000 1.318 26 P CA 0.111 63.242 63.100 0.052 0.000 0.819 26 P CB 1.067 32.760 31.700 -0.012 0.000 0.927 27 V N 4.505 124.472 119.914 0.088 0.000 2.343 27 V HA -0.168 3.952 4.120 0.000 0.000 0.247 27 V C 2.759 178.917 176.094 0.107 0.000 1.051 27 V CA 2.712 65.065 62.300 0.088 0.000 1.036 27 V CB -1.503 30.361 31.823 0.069 0.000 0.654 27 V HN 0.622 nan 8.190 nan 0.000 0.451 28 G N -0.302 108.556 108.800 0.096 0.000 2.446 28 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 28 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 28 G C 1.725 176.689 174.900 0.107 0.000 1.168 28 G CA 1.070 46.234 45.100 0.107 0.000 0.771 28 G HN 0.447 nan 8.290 nan 0.000 0.551 29 R N -0.172 120.372 120.500 0.074 0.000 2.075 29 R HA -0.012 4.328 4.340 0.000 0.000 0.232 29 R C 2.626 178.981 176.300 0.093 0.000 1.126 29 R CA 1.371 57.509 56.100 0.063 0.000 0.963 29 R CB -0.393 29.924 30.300 0.028 0.000 0.858 29 R HN 0.237 nan 8.270 nan 0.000 0.435 30 V N 0.644 120.621 119.914 0.105 0.000 2.407 30 V HA -0.250 3.870 4.120 0.000 0.000 0.248 30 V C 2.353 178.540 176.094 0.153 0.000 1.055 30 V CA 2.058 64.427 62.300 0.114 0.000 1.049 30 V CB -0.800 31.087 31.823 0.107 0.000 0.662 30 V HN 0.476 nan 8.190 nan 0.000 0.455 31 H N 0.597 119.700 119.070 0.055 0.000 2.353 31 H HA -0.111 4.445 4.556 0.000 0.000 0.300 31 H C 2.471 177.832 175.328 0.055 0.000 1.090 31 H CA 2.205 58.285 56.048 0.052 0.000 1.327 31 H CB -0.111 29.677 29.762 0.043 0.000 1.383 31 H HN 0.284 nan 8.280 nan 0.000 0.508 32 R N -0.081 120.518 120.500 0.165 0.000 2.075 32 R HA -0.062 4.278 4.340 0.000 0.000 0.232 32 R C 2.567 178.927 176.300 0.099 0.000 1.126 32 R CA 1.178 57.320 56.100 0.070 0.000 0.963 32 R CB -0.137 30.185 30.300 0.037 0.000 0.858 32 R HN 0.296 nan 8.270 nan 0.000 0.435 33 L N 0.529 121.824 121.223 0.120 0.000 2.083 33 L HA -0.184 4.156 4.340 0.000 0.000 0.209 33 L C 2.390 179.387 176.870 0.212 0.000 1.083 33 L CA 1.015 55.937 54.840 0.137 0.000 0.752 33 L CB -0.360 41.773 42.059 0.124 0.000 0.899 33 L HN 0.264 nan 8.230 nan 0.000 0.433 34 L N -0.586 120.770 121.223 0.221 0.000 2.046 34 L HA -0.198 4.142 4.340 0.000 0.000 0.208 34 L C 2.855 179.911 176.870 0.310 0.000 1.077 34 L CA 1.323 56.335 54.840 0.287 0.000 0.747 34 L CB -0.400 41.770 42.059 0.185 0.000 0.896 34 L HN 0.212 nan 8.230 nan 0.000 0.432 35 R N -0.118 120.505 120.500 0.205 0.000 2.090 35 R HA -0.165 4.175 4.340 0.000 0.000 0.228 35 R C 2.255 178.597 176.300 0.070 0.000 1.110 35 R CA 1.052 57.227 56.100 0.123 0.000 0.973 35 R CB -0.197 30.135 30.300 0.054 0.000 0.869 35 R HN 0.237 nan 8.270 nan 0.000 0.440 36 K N 0.409 120.849 120.400 0.066 0.000 2.288 36 K HA -0.061 4.259 4.320 0.000 0.000 0.201 36 K C 1.638 178.216 176.600 -0.037 0.000 1.048 36 K CA 1.210 57.508 56.287 0.019 0.000 0.956 36 K CB 0.043 32.560 32.500 0.030 0.000 0.746 36 K HN 0.231 nan 8.250 nan 0.000 0.461 37 G N 0.231 108.999 108.800 -0.054 0.000 2.985 37 G HA2 -0.091 3.869 3.960 0.000 0.000 0.209 37 G HA3 -0.091 3.869 3.960 0.000 0.000 0.209 37 G C -0.399 174.086 174.900 -0.690 0.000 1.165 37 G CA -0.064 44.804 45.100 -0.387 0.000 0.776 37 G HN 0.496 nan 8.290 nan 0.000 0.541 38 N N -1.502 116.997 118.700 -0.335 0.000 2.738 38 N HA -0.208 4.532 4.740 0.000 0.000 0.249 38 N C 0.305 175.639 175.510 -0.293 0.000 1.047 38 N CA 0.531 53.432 53.050 -0.249 0.000 0.707 38 N CB -1.513 36.847 38.487 -0.212 0.000 0.937 38 N HN 0.576 nan 8.380 nan 0.000 0.545 39 Y N -1.125 119.186 120.300 0.019 0.000 2.436 39 Y HA 0.465 5.015 4.550 0.000 0.000 0.288 39 Y C 1.404 177.312 175.900 0.013 0.000 1.112 39 Y CA 0.692 58.802 58.100 0.016 0.000 1.220 39 Y CB 0.551 39.022 38.460 0.019 0.000 1.073 39 Y HN 0.372 nan 8.280 nan 0.000 0.552 40 A N -0.826 122.083 122.820 0.149 0.000 2.586 40 A HA 0.451 4.771 4.320 0.000 0.000 0.290 40 A C 0.029 177.651 177.584 0.063 0.000 1.086 40 A CA -0.584 51.506 52.037 0.088 0.000 0.665 40 A CB 0.744 19.795 19.000 0.085 0.000 1.279 40 A HN -0.030 nan 8.150 nan 0.000 0.423 41 E N -0.053 120.172 120.200 0.043 0.000 2.150 41 E HA 0.008 4.358 4.350 0.000 0.000 0.193 41 E C 0.522 177.147 176.600 0.043 0.000 0.985 41 E CA 1.411 57.830 56.400 0.033 0.000 0.814 41 E CB 0.041 29.755 29.700 0.023 0.000 0.752 41 E HN 0.503 nan 8.360 nan 0.000 0.466 42 R N -1.319 119.212 120.500 0.052 0.000 2.807 42 R HA 0.612 4.952 4.340 0.000 0.000 0.276 42 R C -1.467 174.883 176.300 0.083 0.000 0.979 42 R CA -0.832 55.305 56.100 0.062 0.000 0.928 42 R CB 2.642 32.970 30.300 0.047 0.000 1.191 42 R HN -0.208 nan 8.270 nan 0.000 0.471 43 V N 1.532 121.518 119.914 0.120 0.000 2.482 43 V HA 0.442 4.562 4.120 0.000 0.000 0.295 43 V C 0.378 176.546 176.094 0.124 0.000 1.026 43 V CA -0.891 61.489 62.300 0.134 0.000 0.856 43 V CB 1.752 33.717 31.823 0.236 0.000 1.001 43 V HN 0.962 nan 8.190 nan 0.000 0.424 44 G N 2.700 111.520 108.800 0.034 0.000 2.636 44 G HA2 0.431 4.391 3.960 0.000 0.000 0.246 44 G HA3 0.431 4.391 3.960 0.000 0.000 0.246 44 G C 1.099 175.968 174.900 -0.051 0.000 1.216 44 G CA 0.230 45.340 45.100 0.015 0.000 0.854 44 G HN 1.034 nan 8.290 nan 0.000 0.572 45 A N 0.569 123.383 122.820 -0.011 0.000 1.972 45 A HA 0.063 4.383 4.320 0.000 0.000 0.219 45 A C 2.507 180.034 177.584 -0.096 0.000 1.169 45 A CA 2.182 54.194 52.037 -0.043 0.000 0.635 45 A CB -0.673 18.348 19.000 0.035 0.000 0.810 45 A HN 1.025 nan 8.150 nan 0.000 0.446 46 G N -1.015 107.755 108.800 -0.050 0.000 2.511 46 G HA2 0.167 4.127 3.960 0.000 0.000 0.217 46 G HA3 0.167 4.127 3.960 0.000 0.000 0.217 46 G C 1.589 176.476 174.900 -0.021 0.000 1.133 46 G CA 1.076 46.165 45.100 -0.018 0.000 0.792 46 G HN 0.706 nan 8.290 nan 0.000 0.539 47 A N 1.979 124.749 122.820 -0.082 0.000 1.877 47 A HA 0.005 4.325 4.320 0.000 0.000 0.216 47 A C 0.937 178.483 177.584 -0.064 0.000 1.186 47 A CA 1.882 53.871 52.037 -0.080 0.000 0.620 47 A CB -1.021 17.917 19.000 -0.103 0.000 0.822 47 A HN 0.403 nan 8.150 nan 0.000 0.443 48 P HA -0.025 nan 4.420 nan 0.000 0.225 48 P C 1.510 178.810 177.300 -0.002 0.000 1.156 48 P CA 0.991 64.040 63.100 -0.085 0.000 0.787 48 P CB -0.067 31.527 31.700 -0.177 0.000 0.802 49 V N -0.689 119.223 119.914 -0.003 0.000 2.323 49 V HA -0.231 3.889 4.120 0.000 0.000 0.244 49 V C 2.587 178.717 176.094 0.060 0.000 1.041 49 V CA 1.615 63.932 62.300 0.029 0.000 1.025 49 V CB -1.422 30.412 31.823 0.019 0.000 0.656 49 V HN -0.013 nan 8.190 nan 0.000 0.451 50 Y N -0.038 120.235 120.300 -0.044 0.000 2.145 50 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 50 Y C 2.338 178.216 175.900 -0.037 0.000 1.145 50 Y CA 1.895 59.969 58.100 -0.043 0.000 1.148 50 Y CB -0.008 38.422 38.460 -0.049 0.000 0.981 50 Y HN 0.225 nan 8.280 nan 0.000 0.507 51 L N 0.450 121.802 121.223 0.215 0.000 2.017 51 L HA -0.115 4.225 4.340 0.000 0.000 0.208 51 L C 2.442 179.364 176.870 0.087 0.000 1.073 51 L CA 2.108 57.029 54.840 0.136 0.000 0.745 51 L CB -1.297 40.799 42.059 0.061 0.000 0.894 51 L HN 0.234 nan 8.230 nan 0.000 0.432 52 A N -0.329 122.543 122.820 0.087 0.000 1.908 52 A HA -0.179 4.141 4.320 0.000 0.000 0.218 52 A C 2.472 180.054 177.584 -0.004 0.000 1.181 52 A CA 2.114 54.218 52.037 0.112 0.000 0.627 52 A CB -1.281 17.807 19.000 0.146 0.000 0.818 52 A HN 0.608 nan 8.150 nan 0.000 0.445 53 A N -0.679 122.117 122.820 -0.040 0.000 1.908 53 A HA -0.026 4.294 4.320 0.000 0.000 0.218 53 A C 2.246 179.757 177.584 -0.121 0.000 1.181 53 A CA 1.892 53.861 52.037 -0.113 0.000 0.627 53 A CB -0.949 17.940 19.000 -0.185 0.000 0.818 53 A HN 0.425 nan 8.150 nan 0.000 0.445 54 V N 0.113 119.983 119.914 -0.074 0.000 2.358 54 V HA -0.242 3.878 4.120 0.000 0.000 0.246 54 V C 2.553 178.631 176.094 -0.026 0.000 1.047 54 V CA 1.902 64.204 62.300 0.003 0.000 1.035 54 V CB -0.751 31.119 31.823 0.079 0.000 0.658 54 V HN 0.569 nan 8.190 nan 0.000 0.452 55 L N -0.218 120.943 121.223 -0.103 0.000 2.083 55 L HA -0.197 4.143 4.340 0.000 0.000 0.209 55 L C 2.572 179.064 176.870 -0.629 0.000 1.083 55 L CA 1.901 56.621 54.840 -0.199 0.000 0.752 55 L CB -0.563 41.486 42.059 -0.016 0.000 0.899 55 L HN 0.426 nan 8.230 nan 0.000 0.433 56 E N -0.222 119.425 120.200 -0.921 0.000 2.072 56 E HA -0.281 4.069 4.350 0.000 0.000 0.191 56 E C 2.215 178.540 176.600 -0.458 0.000 0.985 56 E CA 1.314 57.037 56.400 -1.129 0.000 0.801 56 E CB -0.165 29.124 29.700 -0.685 0.000 0.750 56 E HN 0.447 nan 8.360 nan 0.000 0.452 57 Y N 1.186 121.287 120.300 -0.332 0.000 2.145 57 Y HA -0.190 4.361 4.550 0.000 0.000 0.286 57 Y C 1.855 177.663 175.900 -0.154 0.000 1.145 57 Y CA 1.628 59.609 58.100 -0.197 0.000 1.148 57 Y CB -0.322 38.044 38.460 -0.155 0.000 0.981 57 Y HN 0.026 nan 8.280 nan 0.000 0.507 58 L N -0.757 120.225 121.223 -0.402 0.000 2.093 58 L HA -0.205 4.135 4.340 0.000 0.000 0.208 58 L C 2.333 179.019 176.870 -0.307 0.000 1.085 58 L CA 1.713 56.309 54.840 -0.408 0.000 0.755 58 L CB -0.857 41.112 42.059 -0.150 0.000 0.904 58 L HN 0.220 nan 8.230 nan 0.000 0.435 59 T N -0.083 114.320 114.554 -0.251 0.000 2.746 59 T HA -0.160 4.190 4.350 0.000 0.000 0.267 59 T C 2.029 176.646 174.700 -0.139 0.000 1.039 59 T CA 1.323 63.346 62.100 -0.130 0.000 1.142 59 T CB -0.195 68.640 68.868 -0.055 0.000 0.866 59 T HN 0.445 nan 8.240 nan 0.000 0.444 60 A N 1.371 124.069 122.820 -0.202 0.000 1.902 60 A HA -0.130 4.190 4.320 0.000 0.000 0.217 60 A C 2.197 179.671 177.584 -0.183 0.000 1.181 60 A CA 2.022 53.967 52.037 -0.155 0.000 0.623 60 A CB -0.597 18.321 19.000 -0.137 0.000 0.818 60 A HN 0.478 nan 8.150 nan 0.000 0.443 61 E N 0.096 120.105 120.200 -0.319 0.000 2.051 61 E HA -0.162 4.188 4.350 0.000 0.000 0.192 61 E C 1.753 178.260 176.600 -0.156 0.000 0.991 61 E CA 1.513 57.748 56.400 -0.276 0.000 0.799 61 E CB -0.371 29.068 29.700 -0.435 0.000 0.748 61 E HN 0.603 nan 8.360 nan 0.000 0.449 62 I N -0.358 120.128 120.570 -0.140 0.000 2.315 62 I HA -0.189 3.981 4.170 0.000 0.000 0.248 62 I C 1.891 177.982 176.117 -0.045 0.000 1.117 62 I CA 0.858 62.114 61.300 -0.074 0.000 1.404 62 I CB 0.056 38.024 38.000 -0.054 0.000 1.071 62 I HN 0.170 nan 8.210 nan 0.000 0.419 63 L N 0.470 121.666 121.223 -0.045 0.000 2.093 63 L HA -0.194 4.146 4.340 0.000 0.000 0.208 63 L C 2.498 179.352 176.870 -0.027 0.000 1.085 63 L CA 1.314 56.142 54.840 -0.021 0.000 0.755 63 L CB -0.680 41.374 42.059 -0.009 0.000 0.904 63 L HN 0.289 nan 8.230 nan 0.000 0.435 64 E N 1.054 121.228 120.200 -0.043 0.000 2.023 64 E HA -0.228 4.122 4.350 0.000 0.000 0.196 64 E C 2.177 178.757 176.600 -0.033 0.000 1.003 64 E CA 1.615 57.992 56.400 -0.038 0.000 0.809 64 E CB -0.315 29.357 29.700 -0.046 0.000 0.755 64 E HN 0.351 nan 8.360 nan 0.000 0.449 65 L N -0.122 121.080 121.223 -0.035 0.000 2.083 65 L HA -0.126 4.214 4.340 0.000 0.000 0.209 65 L C 2.557 179.416 176.870 -0.019 0.000 1.083 65 L CA 1.087 55.911 54.840 -0.026 0.000 0.752 65 L CB -0.591 41.453 42.059 -0.025 0.000 0.899 65 L HN 0.252 nan 8.230 nan 0.000 0.433 66 A N 0.318 123.132 122.820 -0.010 0.000 1.898 66 A HA -0.074 4.246 4.320 0.000 0.000 0.216 66 A C 2.409 179.978 177.584 -0.026 0.000 1.181 66 A CA 1.523 53.568 52.037 0.014 0.000 0.620 66 A CB -1.145 17.879 19.000 0.040 0.000 0.819 66 A HN 0.423 nan 8.150 nan 0.000 0.442 67 G N -0.027 108.753 108.800 -0.034 0.000 2.432 67 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 67 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 67 G C 1.366 176.213 174.900 -0.089 0.000 1.135 67 G CA 1.080 46.144 45.100 -0.060 0.000 0.767 67 G HN 0.518 nan 8.290 nan 0.000 0.550 68 N N 1.241 119.902 118.700 -0.066 0.000 2.142 68 N HA -0.035 4.705 4.740 0.000 0.000 0.186 68 N C 2.489 177.944 175.510 -0.092 0.000 1.023 68 N CA 1.229 54.240 53.050 -0.064 0.000 0.852 68 N CB -0.538 37.925 38.487 -0.040 0.000 0.998 68 N HN 0.297 nan 8.380 nan 0.000 0.424 69 A N 0.911 123.674 122.820 -0.096 0.000 1.902 69 A HA 0.025 4.345 4.320 0.000 0.000 0.217 69 A C 2.339 179.737 177.584 -0.310 0.000 1.181 69 A CA 1.914 53.886 52.037 -0.109 0.000 0.623 69 A CB -0.846 18.151 19.000 -0.005 0.000 0.818 69 A HN 0.309 nan 8.150 nan 0.000 0.443 70 A N -0.392 122.089 122.820 -0.565 0.000 1.902 70 A HA -0.170 4.150 4.320 0.000 0.000 0.217 70 A C 2.276 179.653 177.584 -0.345 0.000 1.181 70 A CA 1.697 53.201 52.037 -0.888 0.000 0.623 70 A CB -0.524 18.098 19.000 -0.630 0.000 0.818 70 A HN 0.540 nan 8.150 nan 0.000 0.443 71 R N -0.327 120.051 120.500 -0.203 0.000 2.073 71 R HA -0.174 4.166 4.340 0.000 0.000 0.234 71 R C 1.358 177.607 176.300 -0.086 0.000 1.134 71 R CA 1.863 57.897 56.100 -0.110 0.000 0.952 71 R CB -0.440 29.814 30.300 -0.077 0.000 0.850 71 R HN 0.437 nan 8.270 nan 0.000 0.433 72 D N 0.356 120.704 120.400 -0.086 0.000 2.182 72 D HA -0.137 4.503 4.640 0.000 0.000 0.201 72 D C 0.761 177.040 176.300 -0.036 0.000 0.986 72 D CA 1.032 55.001 54.000 -0.050 0.000 0.847 72 D CB -0.229 40.547 40.800 -0.039 0.000 0.942 72 D HN 0.304 nan 8.370 nan 0.000 0.467 73 N N 0.576 119.244 118.700 -0.053 0.000 2.251 73 N HA 0.021 4.761 4.740 0.000 0.000 0.217 73 N C -0.321 175.188 175.510 -0.002 0.000 1.124 73 N CA -0.002 53.046 53.050 -0.003 0.000 0.843 73 N CB 0.596 39.121 38.487 0.063 0.000 1.024 73 N HN 0.169 nan 8.380 nan 0.000 0.501 74 K N 0.557 120.941 120.400 -0.027 0.000 3.077 74 K HA -0.168 4.152 4.320 0.000 0.000 0.264 74 K C -0.589 176.006 176.600 -0.010 0.000 1.008 74 K CA 0.875 57.152 56.287 -0.017 0.000 0.740 74 K CB -0.779 31.719 32.500 -0.003 0.000 1.273 74 K HN 0.147 nan 8.250 nan 0.000 0.477 75 K N -0.241 120.140 120.400 -0.031 0.000 2.328 75 K HA 0.285 4.605 4.320 0.000 0.000 0.246 75 K C 1.181 177.764 176.600 -0.029 0.000 0.955 75 K CA -0.351 55.935 56.287 -0.001 0.000 0.817 75 K CB 1.794 34.336 32.500 0.071 0.000 1.208 75 K HN 0.180 nan 8.250 nan 0.000 0.432 76 T N -2.250 112.305 114.554 0.002 0.000 3.023 76 T HA 0.144 4.494 4.350 0.000 0.000 0.253 76 T C 0.584 175.292 174.700 0.014 0.000 1.038 76 T CA -0.056 62.041 62.100 -0.005 0.000 0.962 76 T CB 0.388 69.256 68.868 -0.001 0.000 1.018 76 T HN 0.436 nan 8.240 nan 0.000 0.521 77 R N 1.000 121.530 120.500 0.049 0.000 2.387 77 R HA 0.603 4.943 4.340 0.000 0.000 0.314 77 R C -0.950 175.442 176.300 0.152 0.000 0.958 77 R CA -0.915 55.227 56.100 0.071 0.000 0.846 77 R CB 0.812 31.148 30.300 0.060 0.000 1.147 77 R HN 0.286 nan 8.270 nan 0.000 0.447 78 I N 6.919 127.575 120.570 0.143 0.000 2.533 78 I HA 0.112 4.282 4.170 0.000 0.000 0.284 78 I C 0.613 176.829 176.117 0.164 0.000 1.109 78 I CA 0.109 61.565 61.300 0.260 0.000 1.412 78 I CB 0.570 38.650 38.000 0.133 0.000 1.396 78 I HN 0.549 nan 8.210 nan 0.000 0.543 79 I N 4.090 124.713 120.570 0.088 0.000 3.170 79 I HA 0.508 4.678 4.170 0.000 0.000 0.312 79 I C -2.261 173.773 176.117 -0.137 0.000 1.085 79 I CA -2.406 58.833 61.300 -0.102 0.000 0.999 79 I CB 1.208 39.083 38.000 -0.209 0.000 1.233 79 I HN 0.215 nan 8.210 nan 0.000 0.467 80 P HA -0.200 nan 4.420 nan 0.000 0.216 80 P C 1.444 178.688 177.300 -0.093 0.000 1.154 80 P CA 1.484 64.542 63.100 -0.070 0.000 0.865 80 P CB -0.044 31.624 31.700 -0.053 0.000 0.789 81 R N -0.300 120.095 120.500 -0.176 0.000 2.103 81 R HA -0.206 4.134 4.340 0.000 0.000 0.242 81 R C 2.089 178.340 176.300 -0.080 0.000 1.142 81 R CA 1.995 57.998 56.100 -0.161 0.000 0.960 81 R CB -1.625 28.529 30.300 -0.244 0.000 0.858 81 R HN 0.378 nan 8.270 nan 0.000 0.439 82 H N -0.725 118.344 119.070 -0.002 0.000 2.389 82 H HA 0.007 4.563 4.556 0.000 0.000 0.299 82 H C 1.962 177.287 175.328 -0.005 0.000 1.081 82 H CA 1.236 57.282 56.048 -0.004 0.000 1.345 82 H CB 0.024 29.784 29.762 -0.004 0.000 1.393 82 H HN 0.119 nan 8.280 nan 0.000 0.520 83 L N 0.377 121.658 121.223 0.096 0.000 2.046 83 L HA -0.213 4.127 4.340 0.000 0.000 0.208 83 L C 2.677 179.565 176.870 0.031 0.000 1.077 83 L CA 1.280 56.150 54.840 0.049 0.000 0.747 83 L CB -0.299 41.776 42.059 0.026 0.000 0.896 83 L HN 0.276 nan 8.230 nan 0.000 0.432 84 Q N 0.597 120.409 119.800 0.020 0.000 2.079 84 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 84 Q C 2.148 178.161 176.000 0.021 0.000 0.974 84 Q CA 1.640 57.450 55.803 0.012 0.000 0.840 84 Q CB -0.275 28.463 28.738 0.000 0.000 0.898 84 Q HN 0.444 nan 8.270 nan 0.000 0.430 85 L N -0.096 121.149 121.223 0.038 0.000 2.046 85 L HA -0.148 4.192 4.340 0.000 0.000 0.208 85 L C 2.488 179.376 176.870 0.030 0.000 1.077 85 L CA 1.061 55.925 54.840 0.040 0.000 0.747 85 L CB -0.830 41.270 42.059 0.067 0.000 0.896 85 L HN 0.364 nan 8.230 nan 0.000 0.432 86 A N -0.298 122.542 122.820 0.034 0.000 1.883 86 A HA -0.164 4.156 4.320 0.000 0.000 0.217 86 A C 2.340 179.928 177.584 0.006 0.000 1.186 86 A CA 1.975 54.022 52.037 0.016 0.000 0.624 86 A CB -0.872 18.137 19.000 0.014 0.000 0.822 86 A HN 0.187 nan 8.150 nan 0.000 0.444 87 V N 0.188 120.107 119.914 0.007 0.000 2.307 87 V HA -0.191 3.929 4.120 0.000 0.000 0.245 87 V C 2.643 178.740 176.094 0.004 0.000 1.045 87 V CA 1.965 64.266 62.300 0.002 0.000 1.024 87 V CB -0.752 31.073 31.823 0.003 0.000 0.651 87 V HN 0.454 nan 8.190 nan 0.000 0.449 88 R N 0.373 120.877 120.500 0.007 0.000 2.189 88 R HA 0.032 4.372 4.340 0.000 0.000 0.218 88 R C 1.639 177.943 176.300 0.006 0.000 1.074 88 R CA 0.563 56.667 56.100 0.007 0.000 0.991 88 R CB -0.847 29.458 30.300 0.007 0.000 0.883 88 R HN 0.499 nan 8.270 nan 0.000 0.457 89 N N 1.081 119.785 118.700 0.007 0.000 2.398 89 N HA -0.061 4.679 4.740 0.000 0.000 0.188 89 N C -0.547 174.965 175.510 0.003 0.000 1.122 89 N CA 0.313 53.366 53.050 0.006 0.000 0.866 89 N CB 0.231 38.722 38.487 0.007 0.000 0.970 89 N HN 0.199 nan 8.380 nan 0.000 0.462 90 D N 0.319 120.720 120.400 0.002 0.000 2.349 90 D HA 0.080 4.720 4.640 0.000 0.000 0.232 90 D C 1.020 177.322 176.300 0.003 0.000 1.071 90 D CA -0.374 53.627 54.000 0.001 0.000 0.832 90 D CB 1.553 42.351 40.800 -0.004 0.000 1.086 90 D HN -0.051 nan 8.370 nan 0.000 0.504 91 E N 2.654 122.857 120.200 0.005 0.000 2.049 91 E HA -0.264 4.086 4.350 0.000 0.000 0.198 91 E C 0.951 177.556 176.600 0.008 0.000 1.007 91 E CA 1.446 57.850 56.400 0.006 0.000 0.809 91 E CB 0.299 30.003 29.700 0.007 0.000 0.749 91 E HN 0.642 nan 8.360 nan 0.000 0.450 92 E N 0.172 120.378 120.200 0.010 0.000 2.072 92 E HA -0.161 4.189 4.350 0.000 0.000 0.191 92 E C 2.390 178.996 176.600 0.010 0.000 0.985 92 E CA 0.821 57.230 56.400 0.014 0.000 0.801 92 E CB -0.086 29.628 29.700 0.022 0.000 0.750 92 E HN 0.337 nan 8.360 nan 0.000 0.452 93 L N 1.259 122.484 121.223 0.003 0.000 2.083 93 L HA -0.182 4.158 4.340 0.000 0.000 0.209 93 L C 2.395 179.266 176.870 0.002 0.000 1.083 93 L CA 0.915 55.753 54.840 -0.003 0.000 0.752 93 L CB -0.416 41.635 42.059 -0.013 0.000 0.899 93 L HN 0.154 nan 8.230 nan 0.000 0.433 94 N N 0.663 119.365 118.700 0.003 0.000 2.104 94 N HA -0.259 4.481 4.740 0.000 0.000 0.190 94 N C 1.797 177.310 175.510 0.006 0.000 1.024 94 N CA 1.577 54.630 53.050 0.005 0.000 0.853 94 N CB 0.006 38.496 38.487 0.005 0.000 1.008 94 N HN 0.186 nan 8.380 nan 0.000 0.424 95 K N -0.389 120.016 120.400 0.008 0.000 2.031 95 K HA -0.076 4.244 4.320 0.000 0.000 0.205 95 K C 1.934 178.540 176.600 0.010 0.000 1.049 95 K CA 0.907 57.199 56.287 0.009 0.000 0.939 95 K CB -0.345 32.161 32.500 0.010 0.000 0.717 95 K HN 0.192 nan 8.250 nan 0.000 0.438 96 L N 1.250 122.480 121.223 0.011 0.000 2.079 96 L HA -0.076 4.264 4.340 0.000 0.000 0.210 96 L C 1.210 178.087 176.870 0.011 0.000 1.081 96 L CA 1.732 56.580 54.840 0.012 0.000 0.752 96 L CB -0.127 41.939 42.059 0.013 0.000 0.896 96 L HN 0.226 nan 8.230 nan 0.000 0.433 97 L N -0.611 120.617 121.223 0.008 0.000 2.912 97 L HA 0.270 4.610 4.340 0.000 0.000 0.240 97 L C 1.933 178.807 176.870 0.008 0.000 1.262 97 L CA 0.267 55.112 54.840 0.008 0.000 1.058 97 L CB -0.673 41.390 42.059 0.006 0.000 1.383 97 L HN 0.287 nan 8.230 nan 0.000 0.512 98 G N 0.366 109.171 108.800 0.008 0.000 2.479 98 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 98 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 98 G C 1.356 176.261 174.900 0.007 0.000 1.115 98 G CA 0.329 45.434 45.100 0.008 0.000 0.757 98 G HN 0.216 nan 8.290 nan 0.000 0.560 99 R N -0.212 120.293 120.500 0.009 0.000 2.700 99 R HA 0.379 4.719 4.340 0.000 0.000 0.399 99 R C -0.909 175.397 176.300 0.009 0.000 1.115 99 R CA -0.156 55.949 56.100 0.009 0.000 1.058 99 R CB 0.610 30.916 30.300 0.009 0.000 1.389 99 R HN 0.176 nan 8.270 nan 0.000 0.582 100 V N 0.604 120.523 119.914 0.008 0.000 2.680 100 V HA 0.436 4.556 4.120 0.000 0.000 0.309 100 V C -0.001 176.097 176.094 0.007 0.000 1.052 100 V CA -0.505 61.800 62.300 0.009 0.000 0.908 100 V CB 2.537 34.366 31.823 0.010 0.000 1.001 100 V HN 0.092 nan 8.190 nan 0.000 0.431 101 T N 5.559 120.117 114.554 0.006 0.000 2.779 101 T HA 0.593 4.943 4.350 0.000 0.000 0.280 101 T C -0.270 174.431 174.700 0.003 0.000 0.987 101 T CA -0.107 61.995 62.100 0.004 0.000 0.966 101 T CB 0.859 69.728 68.868 0.003 0.000 0.933 101 T HN 0.371 nan 8.240 nan 0.000 0.442 102 I N 3.206 123.777 120.570 0.001 0.000 2.304 102 I HA 0.404 4.574 4.170 0.000 0.000 0.291 102 I C 0.919 177.033 176.117 -0.006 0.000 1.018 102 I CA -0.706 60.594 61.300 -0.001 0.000 1.260 102 I CB 0.875 38.874 38.000 -0.002 0.000 1.390 102 I HN 0.671 nan 8.210 nan 0.000 0.475 103 A N 6.022 128.838 122.820 -0.006 0.000 2.498 103 A HA 0.119 4.439 4.320 0.000 0.000 0.239 103 A C 0.839 178.414 177.584 -0.016 0.000 1.068 103 A CA -0.000 52.031 52.037 -0.009 0.000 0.766 103 A CB 0.211 19.207 19.000 -0.007 0.000 1.003 103 A HN 0.814 nan 8.150 nan 0.000 0.497 104 Q N -0.035 119.754 119.800 -0.018 0.000 2.481 104 Q HA -0.206 4.134 4.340 0.000 0.000 0.272 104 Q C 1.031 177.009 176.000 -0.036 0.000 1.157 104 Q CA 1.301 57.087 55.803 -0.027 0.000 0.935 104 Q CB -2.024 26.695 28.738 -0.032 0.000 1.338 104 Q HN 1.231 nan 8.270 nan 0.000 0.494 105 G N -0.888 107.896 108.800 -0.026 0.000 2.595 105 G HA2 0.347 4.307 3.960 0.000 0.000 0.213 105 G HA3 0.347 4.307 3.960 0.000 0.000 0.213 105 G C 0.894 175.781 174.900 -0.022 0.000 1.141 105 G CA 1.001 46.085 45.100 -0.027 0.000 0.806 105 G HN 0.928 nan 8.290 nan 0.000 0.530 106 G N -0.897 107.893 108.800 -0.017 0.000 2.645 106 G HA2 0.100 4.060 3.960 0.000 0.000 0.246 106 G HA3 0.100 4.060 3.960 0.000 0.000 0.246 106 G C 0.081 174.978 174.900 -0.006 0.000 1.322 106 G CA 0.735 45.828 45.100 -0.011 0.000 0.898 106 G HN 1.544 nan 8.290 nan 0.000 0.573 107 V N -2.721 117.191 119.914 -0.002 0.000 3.155 107 V HA 0.849 4.969 4.120 0.000 0.000 0.313 107 V C 0.713 176.810 176.094 0.004 0.000 1.162 107 V CA -1.307 60.993 62.300 0.001 0.000 1.048 107 V CB 1.693 33.517 31.823 0.001 0.000 1.092 107 V HN 1.074 nan 8.190 nan 0.000 0.447 108 L N 1.525 122.751 121.223 0.006 0.000 2.397 108 L HA 0.430 4.770 4.340 0.000 0.000 0.271 108 L C -2.115 174.759 176.870 0.006 0.000 1.148 108 L CA -1.337 53.508 54.840 0.008 0.000 0.825 108 L CB 0.646 42.710 42.059 0.008 0.000 1.117 108 L HN 0.517 nan 8.230 nan 0.000 0.456 109 P HA 0.100 nan 4.420 nan 0.000 0.267 109 P C -0.978 176.326 177.300 0.005 0.000 1.209 109 P CA 0.228 63.332 63.100 0.006 0.000 0.763 109 P CB 0.362 32.067 31.700 0.007 0.000 0.816 110 N N 3.351 122.054 118.700 0.004 0.000 2.839 110 N HA 0.243 4.983 4.740 0.000 0.000 0.258 110 N C -1.804 173.708 175.510 0.003 0.000 1.150 110 N CA -0.260 52.792 53.050 0.004 0.000 0.957 110 N CB 0.579 39.068 38.487 0.004 0.000 1.560 110 N HN 0.118 nan 8.380 nan 0.000 0.588 111 I N 2.232 122.804 120.570 0.003 0.000 2.378 111 I HA 0.313 4.483 4.170 0.000 0.000 0.291 111 I C 0.184 176.302 176.117 0.002 0.000 0.992 111 I CA -0.945 60.356 61.300 0.002 0.000 1.154 111 I CB 1.659 39.660 38.000 0.002 0.000 1.315 111 I HN 0.274 nan 8.210 nan 0.000 0.448 112 Q N 3.746 123.547 119.800 0.002 0.000 2.300 112 Q HA 0.078 4.418 4.340 0.000 0.000 0.280 112 Q C 1.200 177.201 176.000 0.002 0.000 1.033 112 Q CA 0.209 56.013 55.803 0.002 0.000 0.903 112 Q CB 0.923 29.662 28.738 0.002 0.000 1.195 112 Q HN 0.698 nan 8.270 nan 0.000 0.386 113 S N 1.824 117.525 115.700 0.002 0.000 2.381 113 S HA -0.198 4.272 4.470 0.000 0.000 0.230 113 S C 1.815 176.416 174.600 0.002 0.000 1.052 113 S CA 1.812 60.013 58.200 0.002 0.000 1.068 113 S CB -0.412 62.789 63.200 0.002 0.000 0.918 113 S HN 0.698 nan 8.310 nan 0.000 0.448 114 V N 0.171 120.086 119.914 0.001 0.000 3.026 114 V HA -0.011 4.109 4.120 0.000 0.000 0.265 114 V C 1.523 177.618 176.094 0.001 0.000 1.121 114 V CA 1.481 63.782 62.300 0.001 0.000 1.142 114 V CB -0.969 30.855 31.823 0.001 0.000 0.730 114 V HN 0.482 nan 8.190 nan 0.000 0.503 115 L N -0.439 120.785 121.223 0.001 0.000 2.509 115 L HA 0.312 4.652 4.340 0.000 0.000 0.222 115 L C 1.002 177.873 176.870 0.001 0.000 1.123 115 L CA 0.073 54.914 54.840 0.001 0.000 0.856 115 L CB -0.156 41.904 42.059 0.001 0.000 0.985 115 L HN 0.281 nan 8.230 nan 0.000 0.456 116 L N 1.258 122.481 121.223 0.001 0.000 2.417 116 L HA 0.231 4.572 4.340 0.000 0.000 0.268 116 L C -1.489 175.382 176.870 0.001 0.000 1.158 116 L CA -1.670 53.170 54.840 0.001 0.000 0.819 116 L CB -0.008 42.052 42.059 0.001 0.000 1.112 116 L HN -0.064 nan 8.230 nan 0.000 0.458 117 P HA 0.377 nan 4.420 nan 0.000 0.277 117 P C -0.719 176.582 177.300 0.001 0.000 1.276 117 P CA -0.334 62.767 63.100 0.001 0.000 0.788 117 P CB 1.395 33.095 31.700 0.001 0.000 1.114 118 K N -1.789 118.612 120.400 0.001 0.000 4.871 118 K HA 0.071 4.391 4.320 0.000 0.000 0.634 118 K C -0.520 176.081 176.600 0.001 0.000 0.978 118 K CA -0.483 55.804 56.287 0.001 0.000 0.948 118 K CB -0.633 31.867 32.500 0.001 0.000 1.812 118 K HN 0.470 nan 8.250 nan 0.000 0.841 119 K N 1.195 121.596 120.400 0.001 0.000 3.209 119 K HA -0.205 4.115 4.320 0.000 0.000 0.289 119 K C -0.332 176.269 176.600 0.001 0.000 1.191 119 K CA 2.086 58.373 56.287 0.001 0.000 0.851 119 K CB -1.626 30.875 32.500 0.001 0.000 1.242 119 K HN 0.938 nan 8.250 nan 0.000 0.480 129 K N 0.000 120.400 120.400 0.000 0.000 2.780 129 K HA 0.000 4.320 4.320 0.000 0.000 0.191 129 K CA 0.000 56.287 56.287 0.000 0.000 0.838 129 K CB 0.000 32.500 32.500 0.000 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543