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 1a7q_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRAGGNTH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLAAGVPS RFSGSGSGTQ YSLKINSLQP DDFGSYYcQH FWSTPRSFGG DATA SEQUENCE GTKLEI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.332 176.300 0.053 0.000 2.045 1 D CA 0.000 54.038 54.000 0.063 0.000 0.868 1 D CB 0.000 40.829 40.800 0.049 0.000 0.688 2 I N 1.663 122.262 120.570 0.049 0.000 2.371 2 I HA 0.367 4.538 4.170 0.002 0.000 0.290 2 I C 0.531 176.668 176.117 0.034 0.000 1.028 2 I CA -1.037 60.248 61.300 -0.025 0.000 1.345 2 I CB 1.170 39.012 38.000 -0.263 0.000 1.407 2 I HN 0.212 nan 8.210 nan 0.000 0.501 3 V N 7.305 127.236 119.914 0.029 0.000 2.539 3 V HA 0.589 4.710 4.120 0.002 0.000 0.292 3 V C -0.546 175.578 176.094 0.049 0.000 1.045 3 V CA -0.499 61.833 62.300 0.054 0.000 0.945 3 V CB 1.682 33.535 31.823 0.050 0.000 0.993 3 V HN 0.579 nan 8.190 nan 0.000 0.464 4 L N 4.684 125.950 121.223 0.072 0.000 2.329 4 L HA 0.664 5.005 4.340 0.002 0.000 0.279 4 L C 0.020 176.936 176.870 0.077 0.000 1.014 4 L CA -0.343 54.536 54.840 0.064 0.000 0.814 4 L CB 2.163 44.255 42.059 0.055 0.000 1.257 4 L HN 0.719 nan 8.230 nan 0.000 0.424 5 T N 1.884 116.482 114.554 0.074 0.000 2.824 5 T HA 0.418 4.769 4.350 0.002 0.000 0.282 5 T C -0.552 174.207 174.700 0.099 0.000 0.993 5 T CA -0.668 61.482 62.100 0.083 0.000 0.967 5 T CB 1.701 70.610 68.868 0.068 0.000 0.960 5 T HN 0.472 nan 8.240 nan 0.000 0.441 6 Q N 1.610 121.478 119.800 0.113 0.000 2.274 6 Q HA 0.710 5.051 4.340 0.002 0.000 0.260 6 Q C -0.442 175.630 176.000 0.120 0.000 0.974 6 Q CA -0.865 55.021 55.803 0.140 0.000 0.876 6 Q CB 1.921 30.756 28.738 0.163 0.000 1.297 6 Q HN 0.775 nan 8.270 nan 0.000 0.446 7 S N 1.093 116.871 115.700 0.131 0.000 2.541 7 S HA 0.670 5.141 4.470 0.002 0.000 0.271 7 S C -2.842 171.812 174.600 0.089 0.000 1.133 7 S CA -1.334 56.923 58.200 0.094 0.000 0.876 7 S CB 2.220 65.464 63.200 0.074 0.000 1.105 7 S HN 0.353 nan 8.310 nan 0.000 0.470 8 P HA 0.366 nan 4.420 nan 0.000 0.277 8 P C 0.649 177.988 177.300 0.066 0.000 1.271 8 P CA -0.373 62.761 63.100 0.057 0.000 0.795 8 P CB 0.867 32.592 31.700 0.042 0.000 1.101 9 A N 0.442 123.298 122.820 0.060 0.000 1.970 9 A HA 0.098 4.419 4.320 0.002 0.000 0.216 9 A C 1.170 178.789 177.584 0.059 0.000 1.170 9 A CA 1.245 53.318 52.037 0.060 0.000 0.645 9 A CB -0.495 18.538 19.000 0.055 0.000 0.816 9 A HN 0.558 nan 8.150 nan 0.000 0.447 10 S N -1.845 113.889 115.700 0.057 0.000 2.564 10 S HA 0.670 5.141 4.470 0.002 0.000 0.274 10 S C -1.567 173.069 174.600 0.060 0.000 1.124 10 S CA -0.409 57.828 58.200 0.062 0.000 0.869 10 S CB 1.772 65.004 63.200 0.053 0.000 1.105 10 S HN 0.689 nan 8.310 nan 0.000 0.472 11 L N 1.689 122.956 121.223 0.074 0.000 2.526 11 L HA 0.685 5.026 4.340 0.002 0.000 0.263 11 L C -1.158 175.774 176.870 0.103 0.000 0.943 11 L CA 0.060 54.942 54.840 0.071 0.000 0.859 11 L CB 2.003 44.095 42.059 0.054 0.000 1.313 11 L HN 0.562 nan 8.230 nan 0.000 0.406 12 S N 2.846 118.595 115.700 0.082 0.000 2.489 12 S HA 0.999 5.470 4.470 0.002 0.000 0.291 12 S C -0.496 174.174 174.600 0.118 0.000 1.151 12 S CA 0.052 58.308 58.200 0.093 0.000 1.082 12 S CB 1.513 64.740 63.200 0.044 0.000 1.019 12 S HN 1.026 nan 8.310 nan 0.000 0.492 13 A N 2.199 125.141 122.820 0.202 0.000 2.609 13 A HA 0.833 5.154 4.320 0.002 0.000 0.291 13 A C -0.722 177.012 177.584 0.249 0.000 1.096 13 A CA -0.787 51.371 52.037 0.201 0.000 0.684 13 A CB 1.248 20.357 19.000 0.181 0.000 1.282 13 A HN 0.665 nan 8.150 nan 0.000 0.412 14 S N -0.554 115.251 115.700 0.174 0.000 2.681 14 S HA 0.632 5.103 4.470 0.002 0.000 0.299 14 S C 0.107 174.846 174.600 0.231 0.000 1.113 14 S CA -0.718 57.582 58.200 0.166 0.000 1.013 14 S CB 1.468 64.709 63.200 0.068 0.000 1.076 14 S HN 0.858 nan 8.310 nan 0.000 0.534 15 V N 1.703 121.751 119.914 0.223 0.000 2.928 15 V HA 0.302 4.423 4.120 0.002 0.000 0.307 15 V C 1.633 177.772 176.094 0.075 0.000 1.105 15 V CA 1.908 64.318 62.300 0.183 0.000 1.223 15 V CB -0.024 31.892 31.823 0.155 0.000 0.930 15 V HN 1.357 nan 8.190 nan 0.000 0.499 16 G N 2.827 111.640 108.800 0.021 0.000 2.267 16 G HA2 -0.283 3.678 3.960 0.002 0.000 0.257 16 G HA3 -0.283 3.678 3.960 0.002 0.000 0.257 16 G C 0.346 175.228 174.900 -0.030 0.000 0.998 16 G CA 0.490 45.582 45.100 -0.013 0.000 0.620 16 G HN 0.847 nan 8.290 nan 0.000 0.529 17 E N 0.680 120.870 120.200 -0.016 0.000 2.371 17 E HA 0.522 4.873 4.350 0.002 0.000 0.257 17 E C -0.382 176.167 176.600 -0.084 0.000 1.134 17 E CA 0.155 56.535 56.400 -0.034 0.000 0.919 17 E CB 0.485 30.185 29.700 0.000 0.000 1.025 17 E HN 0.109 nan 8.360 nan 0.000 0.438 18 T N 2.345 116.846 114.554 -0.089 0.000 2.779 18 T HA 0.434 4.785 4.350 0.002 0.000 0.280 18 T C -0.776 173.851 174.700 -0.122 0.000 0.987 18 T CA -0.665 61.360 62.100 -0.125 0.000 0.966 18 T CB 0.991 69.794 68.868 -0.109 0.000 0.933 18 T HN 0.405 nan 8.240 nan 0.000 0.442 19 V N 1.097 120.911 119.914 -0.167 0.000 3.040 19 V HA 0.949 5.070 4.120 0.002 0.000 0.312 19 V C -0.625 175.361 176.094 -0.181 0.000 1.115 19 V CA -0.811 61.397 62.300 -0.154 0.000 0.998 19 V CB 2.291 34.015 31.823 -0.165 0.000 1.042 19 V HN 0.774 nan 8.190 nan 0.000 0.433 20 T N 4.732 119.199 114.554 -0.145 0.000 2.881 20 T HA 0.725 5.076 4.350 0.002 0.000 0.290 20 T C -0.391 174.238 174.700 -0.118 0.000 1.000 20 T CA -0.209 61.803 62.100 -0.146 0.000 0.978 20 T CB 1.286 70.097 68.868 -0.096 0.000 0.997 20 T HN 1.150 nan 8.240 nan 0.000 0.443 21 I N -0.418 120.062 120.570 -0.150 0.000 2.569 21 I HA 0.806 4.977 4.170 0.002 0.000 0.296 21 I C -0.878 175.288 176.117 0.082 0.000 1.028 21 I CA -0.675 60.597 61.300 -0.048 0.000 1.082 21 I CB 2.426 40.368 38.000 -0.097 0.000 1.264 21 I HN 0.371 nan 8.210 nan 0.000 0.429 22 T N 4.931 119.610 114.554 0.208 0.000 2.856 22 T HA 0.401 4.752 4.350 0.002 0.000 0.283 22 T C -1.000 173.919 174.700 0.366 0.000 1.008 22 T CA -0.405 61.866 62.100 0.286 0.000 0.997 22 T CB 1.302 70.257 68.868 0.146 0.000 0.992 22 T HN 0.771 nan 8.240 nan 0.000 0.454 23 c N 4.957 123.790 118.600 0.388 0.000 2.346 23 c HA 0.670 5.241 4.570 0.002 0.000 0.326 23 c C -0.405 173.811 174.090 0.211 0.000 1.224 23 c CA -0.713 55.746 56.329 0.216 0.000 1.408 23 c CB -0.411 42.083 42.510 -0.027 0.000 2.089 23 c HN 0.903 nan 8.230 nan 0.000 0.456 24 R N 3.921 124.505 120.500 0.140 0.000 2.514 24 R HA 0.739 5.080 4.340 0.002 0.000 0.301 24 R C -0.378 175.975 176.300 0.090 0.000 0.962 24 R CA -0.278 55.893 56.100 0.120 0.000 0.882 24 R CB 1.964 32.308 30.300 0.073 0.000 1.143 24 R HN 0.829 nan 8.270 nan 0.000 0.452 25 A N 0.933 123.807 122.820 0.090 0.000 2.312 25 A HA 0.496 4.817 4.320 0.002 0.000 0.326 25 A C 0.983 178.570 177.584 0.004 0.000 1.172 25 A CA -0.506 51.551 52.037 0.033 0.000 0.821 25 A CB 1.265 20.276 19.000 0.019 0.000 1.166 25 A HN 0.897 nan 8.150 nan 0.000 0.493 26 G N 0.623 109.416 108.800 -0.012 0.000 2.920 26 G HA2 0.438 4.399 3.960 0.002 0.000 0.208 26 G HA3 0.438 4.399 3.960 0.002 0.000 0.208 26 G C 0.555 175.439 174.900 -0.027 0.000 1.159 26 G CA 0.745 45.839 45.100 -0.009 0.000 0.784 26 G HN 1.400 nan 8.290 nan 0.000 0.535 27 G N -0.692 108.075 108.800 -0.055 0.000 2.646 27 G HA2 0.356 4.317 3.960 0.002 0.000 0.291 27 G HA3 0.356 4.317 3.960 0.002 0.000 0.291 27 G C -1.538 173.274 174.900 -0.147 0.000 1.445 27 G CA -0.864 44.191 45.100 -0.076 0.000 0.814 27 G HN 0.041 nan 8.290 nan 0.000 0.495 28 N N 0.233 118.800 118.700 -0.221 0.000 2.440 28 N HA 0.139 4.880 4.740 0.002 0.000 0.265 28 N C 1.542 176.687 175.510 -0.609 0.000 1.239 28 N CA 0.684 53.463 53.050 -0.452 0.000 0.909 28 N CB 1.263 39.393 38.487 -0.595 0.000 1.066 28 N HN 0.600 nan 8.380 nan 0.000 0.474 29 T N 0.068 114.360 114.554 -0.436 0.000 3.086 29 T HA 0.071 4.422 4.350 0.002 0.000 0.250 29 T C 0.170 174.822 174.700 -0.080 0.000 1.074 29 T CA 0.085 62.058 62.100 -0.211 0.000 0.988 29 T CB -0.548 68.278 68.868 -0.070 0.000 0.988 29 T HN 0.725 nan 8.240 nan 0.000 0.530 30 H N 2.049 121.002 119.070 -0.194 0.000 2.655 30 H HA -0.206 4.351 4.556 0.001 0.000 0.313 30 H C 0.768 176.111 175.328 0.024 0.000 1.141 30 H CA 0.570 56.560 56.048 -0.097 0.000 1.138 30 H CB -2.547 27.042 29.762 -0.288 0.000 1.446 30 H HN 0.652 nan 8.280 nan 0.000 0.415 31 N N -3.639 115.093 118.700 0.053 0.000 2.900 31 N HA -0.253 4.488 4.740 0.002 0.000 0.240 31 N C -0.828 174.396 175.510 -0.477 0.000 0.953 31 N CA 1.108 54.002 53.050 -0.260 0.000 0.950 31 N CB -0.919 37.180 38.487 -0.646 0.000 1.102 31 N HN 0.537 nan 8.380 nan 0.000 0.593 32 Y N 0.891 121.212 120.300 0.035 0.000 2.636 32 Y HA 0.476 5.027 4.550 0.002 0.000 0.334 32 Y C 0.019 176.015 175.900 0.160 0.000 1.286 32 Y CA -0.204 58.049 58.100 0.255 0.000 1.688 32 Y CB 0.263 39.035 38.460 0.519 0.000 1.662 32 Y HN 0.123 nan 8.280 nan 0.000 0.465 33 L N 1.777 123.021 121.223 0.035 0.000 2.409 33 L HA 0.903 5.244 4.340 0.002 0.000 0.272 33 L C -0.773 176.074 176.870 -0.038 0.000 0.980 33 L CA -0.484 54.276 54.840 -0.132 0.000 0.826 33 L CB 1.389 43.020 42.059 -0.713 0.000 1.268 33 L HN 0.357 nan 8.230 nan 0.000 0.407 34 A N 3.398 126.222 122.820 0.008 0.000 2.384 34 A HA 0.855 5.176 4.320 0.002 0.000 0.312 34 A C -2.027 175.409 177.584 -0.247 0.000 1.113 34 A CA -0.477 51.563 52.037 0.004 0.000 0.779 34 A CB 0.931 20.039 19.000 0.181 0.000 1.307 34 A HN 0.714 nan 8.150 nan 0.000 0.436 35 W N -0.548 120.650 121.300 -0.170 0.000 2.819 35 W HA 0.680 5.342 4.660 0.003 0.000 0.337 35 W C -1.348 174.936 176.519 -0.392 0.000 1.077 35 W CA 0.054 57.342 57.345 -0.095 0.000 1.226 35 W CB 1.755 31.227 29.460 0.020 0.000 1.419 35 W HN 0.611 nan 8.180 nan 0.000 0.502 36 Y N 0.980 121.573 120.300 0.489 0.000 2.512 36 Y HA 0.370 4.921 4.550 0.002 0.000 0.348 36 Y C -0.157 175.871 175.900 0.213 0.000 0.990 36 Y CA -1.353 56.935 58.100 0.314 0.000 1.033 36 Y CB 2.227 40.868 38.460 0.302 0.000 1.259 36 Y HN 0.288 nan 8.280 nan 0.000 0.461 37 Q N 2.509 122.410 119.800 0.168 0.000 2.309 37 Q HA 0.436 4.777 4.340 0.002 0.000 0.264 37 Q C -1.516 174.454 176.000 -0.050 0.000 1.008 37 Q CA -0.901 54.779 55.803 -0.203 0.000 0.853 37 Q CB 2.182 30.727 28.738 -0.320 0.000 1.314 37 Q HN 0.812 nan 8.270 nan 0.000 0.448 38 Q N 3.304 123.050 119.800 -0.091 0.000 2.304 38 Q HA 0.379 4.720 4.340 0.002 0.000 0.270 38 Q C -1.482 174.510 176.000 -0.012 0.000 1.035 38 Q CA -0.620 55.196 55.803 0.022 0.000 0.781 38 Q CB 1.557 30.372 28.738 0.129 0.000 1.261 38 Q HN 0.510 nan 8.270 nan 0.000 0.444 39 K N 2.186 122.588 120.400 0.004 0.000 2.123 39 K HA 0.225 4.546 4.320 0.002 0.000 0.248 39 K C -0.482 176.135 176.600 0.028 0.000 0.969 39 K CA -0.968 55.332 56.287 0.021 0.000 0.882 39 K CB 1.132 33.652 32.500 0.034 0.000 1.080 39 K HN 0.548 nan 8.250 nan 0.000 0.441 40 Q N 0.402 120.223 119.800 0.035 0.000 2.308 40 Q HA -0.004 4.337 4.340 0.002 0.000 0.313 40 Q C 0.714 176.726 176.000 0.020 0.000 1.075 40 Q CA 1.917 57.738 55.803 0.029 0.000 0.995 40 Q CB -0.266 28.491 28.738 0.032 0.000 1.107 40 Q HN 0.843 nan 8.270 nan 0.000 0.380 41 G N 1.204 110.011 108.800 0.012 0.000 2.155 41 G HA2 -0.264 3.697 3.960 0.002 0.000 0.257 41 G HA3 -0.264 3.697 3.960 0.002 0.000 0.257 41 G C 0.044 174.944 174.900 0.001 0.000 0.983 41 G CA 0.662 45.764 45.100 0.004 0.000 0.676 41 G HN 0.890 nan 8.290 nan 0.000 0.528 42 K N -0.375 120.027 120.400 0.002 0.000 2.400 42 K HA 0.942 5.263 4.320 0.002 0.000 0.246 42 K C 0.516 177.109 176.600 -0.012 0.000 0.995 42 K CA 0.388 56.675 56.287 -0.001 0.000 0.840 42 K CB 1.093 33.599 32.500 0.010 0.000 1.293 42 K HN 1.625 nan 8.250 nan 0.000 0.445 43 S N 0.708 116.398 115.700 -0.017 0.000 2.632 43 S HA 0.656 5.127 4.470 0.002 0.000 0.271 43 S C -2.369 172.221 174.600 -0.016 0.000 1.260 43 S CA -1.075 57.102 58.200 -0.038 0.000 1.010 43 S CB 0.837 64.012 63.200 -0.042 0.000 0.965 43 S HN 0.505 nan 8.310 nan 0.000 0.534 44 P HA 0.202 nan 4.420 nan 0.000 0.268 44 P C -0.874 176.494 177.300 0.113 0.000 1.208 44 P CA -0.119 62.994 63.100 0.022 0.000 0.777 44 P CB 0.257 31.879 31.700 -0.130 0.000 0.875 45 Q N 0.943 120.867 119.800 0.207 0.000 2.340 45 Q HA 0.406 4.747 4.340 0.002 0.000 0.268 45 Q C -0.842 175.341 176.000 0.305 0.000 1.031 45 Q CA -1.199 54.726 55.803 0.203 0.000 0.804 45 Q CB 2.004 30.795 28.738 0.090 0.000 1.286 45 Q HN 0.304 nan 8.270 nan 0.000 0.448 46 L N 3.250 124.644 121.223 0.286 0.000 2.453 46 L HA 0.028 4.369 4.340 0.002 0.000 0.272 46 L C -0.273 176.597 176.870 -0.001 0.000 1.182 46 L CA 0.986 55.881 54.840 0.091 0.000 0.858 46 L CB 0.280 42.417 42.059 0.130 0.000 1.120 46 L HN 0.802 nan 8.230 nan 0.000 0.474 47 L N 4.440 125.623 121.223 -0.066 0.000 2.515 47 L HA 0.335 4.676 4.340 0.002 0.000 0.202 47 L C -0.262 176.605 176.870 -0.006 0.000 1.056 47 L CA -0.040 54.746 54.840 -0.090 0.000 0.847 47 L CB 0.277 42.223 42.059 -0.189 0.000 1.131 47 L HN 0.389 nan 8.230 nan 0.000 0.484 48 V N -0.644 119.309 119.914 0.064 0.000 2.925 48 V HA 0.437 4.558 4.120 0.002 0.000 0.311 48 V C -1.434 174.760 176.094 0.167 0.000 1.104 48 V CA -0.765 61.592 62.300 0.095 0.000 0.954 48 V CB 2.057 33.965 31.823 0.142 0.000 1.022 48 V HN 0.228 nan 8.190 nan 0.000 0.427 49 Y N 0.970 121.304 120.300 0.056 0.000 2.615 49 Y HA 0.707 5.258 4.550 0.001 0.000 0.341 49 Y C -0.364 175.601 175.900 0.108 0.000 1.089 49 Y CA -2.263 55.861 58.100 0.040 0.000 1.049 49 Y CB 0.684 39.132 38.460 -0.021 0.000 1.296 49 Y HN 0.563 nan 8.280 nan 0.000 0.470 50 Y N 2.193 122.532 120.300 0.064 0.000 3.001 50 Y HA -0.323 4.228 4.550 0.001 0.000 0.207 50 Y C 1.044 176.929 175.900 -0.025 0.000 1.231 50 Y CA 1.745 59.836 58.100 -0.015 0.000 1.024 50 Y CB -1.619 36.816 38.460 -0.042 0.000 1.267 50 Y HN 1.067 nan 8.280 nan 0.000 0.501 51 T N -2.825 111.651 114.554 -0.129 0.000 12.481 51 T HA -0.396 3.955 4.350 0.002 0.000 0.418 51 T C 1.049 175.788 174.700 0.065 0.000 1.450 51 T CA 3.184 65.285 62.100 0.000 0.000 2.393 51 T CB -1.390 67.457 68.868 -0.036 0.000 2.837 51 T HN 1.027 nan 8.240 nan 0.000 0.792 52 T N -1.291 113.254 114.554 -0.015 0.000 2.975 52 T HA 0.312 4.663 4.350 0.002 0.000 0.257 52 T C 0.595 175.237 174.700 -0.095 0.000 1.003 52 T CA 0.614 62.700 62.100 -0.022 0.000 0.932 52 T CB 0.347 69.207 68.868 -0.013 0.000 1.087 52 T HN 0.478 nan 8.240 nan 0.000 0.512 53 T N 3.712 118.128 114.554 -0.229 0.000 2.814 53 T HA 0.484 4.836 4.350 0.002 0.000 0.297 53 T C 0.101 174.578 174.700 -0.372 0.000 0.956 53 T CA -0.449 61.419 62.100 -0.387 0.000 1.123 53 T CB 0.639 69.003 68.868 -0.841 0.000 0.902 53 T HN 0.275 nan 8.240 nan 0.000 0.528 54 L N 2.675 123.801 121.223 -0.162 0.000 2.417 54 L HA 0.471 4.812 4.340 0.002 0.000 0.268 54 L C 1.079 177.974 176.870 0.042 0.000 1.158 54 L CA -0.733 54.080 54.840 -0.046 0.000 0.819 54 L CB 0.512 42.574 42.059 0.005 0.000 1.112 54 L HN 0.728 nan 8.230 nan 0.000 0.458 55 A N 2.700 125.595 122.820 0.126 0.000 2.267 55 A HA 0.632 4.953 4.320 0.002 0.000 0.271 55 A C 0.218 177.872 177.584 0.118 0.000 1.131 55 A CA -0.139 52.032 52.037 0.222 0.000 0.818 55 A CB 0.303 19.415 19.000 0.186 0.000 1.118 55 A HN 0.794 nan 8.150 nan 0.000 0.501 56 A N -1.010 121.875 122.820 0.108 0.000 2.520 56 A HA 0.470 4.791 4.320 0.002 0.000 0.245 56 A C 1.497 179.115 177.584 0.056 0.000 1.072 56 A CA 0.706 52.786 52.037 0.072 0.000 0.761 56 A CB -1.115 17.919 19.000 0.058 0.000 1.004 56 A HN 2.714 nan 8.150 nan 0.000 0.499 57 G N 1.230 110.062 108.800 0.053 0.000 2.153 57 G HA2 -0.169 3.792 3.960 0.002 0.000 0.252 57 G HA3 -0.169 3.792 3.960 0.002 0.000 0.252 57 G C 0.185 175.119 174.900 0.056 0.000 0.994 57 G CA 0.265 45.396 45.100 0.051 0.000 0.698 57 G HN 1.372 nan 8.290 nan 0.000 0.521 58 V N 1.425 121.372 119.914 0.054 0.000 2.498 58 V HA 0.421 4.542 4.120 0.002 0.000 0.279 58 V C -1.140 175.030 176.094 0.126 0.000 1.048 58 V CA -1.407 60.924 62.300 0.052 0.000 0.967 58 V CB 1.305 33.116 31.823 -0.020 0.000 0.988 58 V HN 0.159 nan 8.190 nan 0.000 0.473 59 P HA 0.233 nan 4.420 nan 0.000 0.269 59 P C 0.819 178.252 177.300 0.222 0.000 1.209 59 P CA 0.164 63.389 63.100 0.210 0.000 0.776 59 P CB 0.609 32.461 31.700 0.253 0.000 0.876 60 S N 3.147 118.909 115.700 0.103 0.000 2.469 60 S HA -0.202 4.269 4.470 0.002 0.000 0.238 60 S C 1.556 176.158 174.600 0.003 0.000 0.998 60 S CA 1.000 59.233 58.200 0.055 0.000 0.957 60 S CB -0.776 nan 63.200 nan 0.000 0.764 60 S HN 0.565 nan 8.310 nan 0.000 0.514 61 R N -0.688 119.769 120.500 -0.071 0.000 2.285 61 R HA 0.109 4.450 4.340 0.002 0.000 0.213 61 R C -0.601 175.461 176.300 -0.396 0.000 1.068 61 R CA 0.271 56.221 56.100 -0.250 0.000 1.004 61 R CB -0.563 29.517 30.300 -0.367 0.000 0.873 61 R HN 0.397 nan 8.270 nan 0.000 0.467 62 F N 1.779 121.679 119.950 -0.082 0.000 2.404 62 F HA 0.324 4.852 4.527 0.002 0.000 0.339 62 F C 0.311 176.037 175.800 -0.122 0.000 1.105 62 F CA -0.547 57.383 58.000 -0.118 0.000 1.087 62 F CB 1.819 40.766 39.000 -0.089 0.000 1.143 62 F HN 0.000 nan 8.300 nan 0.000 0.491 63 S N 1.020 116.730 115.700 0.017 0.000 2.540 63 S HA 0.875 5.346 4.470 0.002 0.000 0.275 63 S C -0.628 173.919 174.600 -0.089 0.000 1.123 63 S CA -0.946 57.238 58.200 -0.027 0.000 0.907 63 S CB 1.585 64.759 63.200 -0.044 0.000 1.081 63 S HN 0.911 nan 8.310 nan 0.000 0.476 64 G N 0.623 109.392 108.800 -0.052 0.000 2.473 64 G HA2 0.789 4.750 3.960 0.002 0.000 0.321 64 G HA3 0.789 4.750 3.960 0.002 0.000 0.321 64 G C -0.633 174.288 174.900 0.035 0.000 1.200 64 G CA -0.605 44.479 45.100 -0.028 0.000 0.963 64 G HN 1.557 nan 8.290 nan 0.000 0.483 65 S N -1.210 114.543 115.700 0.089 0.000 2.625 65 S HA 0.957 5.428 4.470 0.002 0.000 0.271 65 S C -0.200 174.460 174.600 0.100 0.000 1.161 65 S CA -0.038 58.199 58.200 0.061 0.000 0.820 65 S CB 1.725 64.925 63.200 0.001 0.000 1.137 65 S HN 2.531 nan 8.310 nan 0.000 0.470 66 G N -0.071 108.716 108.800 -0.022 0.000 2.361 66 G HA2 0.527 4.488 3.960 0.002 0.000 0.331 66 G HA3 0.527 4.488 3.960 0.002 0.000 0.331 66 G C -0.776 173.910 174.900 -0.357 0.000 1.324 66 G CA 0.163 45.114 45.100 -0.249 0.000 0.984 66 G HN 2.339 nan 8.290 nan 0.000 0.586 67 S N -1.817 113.452 115.700 -0.717 0.000 2.643 67 S HA 0.906 5.377 4.470 0.002 0.000 0.266 67 S C 1.018 175.293 174.600 -0.542 0.000 1.130 67 S CA 0.650 58.573 58.200 -0.462 0.000 0.817 67 S CB 1.025 64.099 63.200 -0.211 0.000 1.107 67 S HN 3.026 nan 8.310 nan 0.000 0.471 68 G N 1.447 110.081 108.800 -0.277 0.000 2.596 68 G HA2 -0.313 3.648 3.960 0.002 0.000 0.304 68 G HA3 -0.313 3.648 3.960 0.002 0.000 0.304 68 G C 0.797 175.593 174.900 -0.173 0.000 1.189 68 G CA 1.700 46.647 45.100 -0.254 0.000 0.986 68 G HN 2.335 nan 8.290 nan 0.000 0.548 69 T N -2.175 112.273 114.554 -0.176 0.000 3.085 69 T HA 0.574 4.925 4.350 0.002 0.000 0.264 69 T C 0.534 175.204 174.700 -0.051 0.000 1.019 69 T CA 1.207 63.286 62.100 -0.036 0.000 0.910 69 T CB 0.801 69.634 68.868 -0.057 0.000 1.059 69 T HN 0.663 nan 8.240 nan 0.000 0.542 70 Q N 0.410 120.015 119.800 -0.324 0.000 2.321 70 Q HA 0.635 4.976 4.340 0.002 0.000 0.270 70 Q C -1.974 173.695 176.000 -0.553 0.000 1.032 70 Q CA -0.797 54.861 55.803 -0.242 0.000 0.784 70 Q CB 1.644 30.285 28.738 -0.162 0.000 1.264 70 Q HN 0.504 nan 8.270 nan 0.000 0.448 71 Y N 0.078 120.428 120.300 0.084 0.000 2.524 71 Y HA 0.678 5.229 4.550 0.001 0.000 0.347 71 Y C -0.351 175.727 175.900 0.297 0.000 1.005 71 Y CA -0.752 57.452 58.100 0.174 0.000 1.025 71 Y CB 2.567 41.138 38.460 0.184 0.000 1.275 71 Y HN 0.637 nan 8.280 nan 0.000 0.460 72 S N 1.634 117.576 115.700 0.404 0.000 2.564 72 S HA 0.782 5.253 4.470 0.002 0.000 0.274 72 S C -2.083 172.474 174.600 -0.072 0.000 1.124 72 S CA -0.808 57.523 58.200 0.219 0.000 0.869 72 S CB 2.190 65.431 63.200 0.068 0.000 1.105 72 S HN 0.590 nan 8.310 nan 0.000 0.472 73 L N 1.455 122.398 121.223 -0.466 0.000 2.356 73 L HA 0.681 5.022 4.340 0.002 0.000 0.277 73 L C -0.634 175.974 176.870 -0.435 0.000 0.996 73 L CA -0.281 54.096 54.840 -0.772 0.000 0.822 73 L CB 1.515 42.634 42.059 -1.567 0.000 1.256 73 L HN 0.911 nan 8.230 nan 0.000 0.413 74 K N 5.728 125.945 120.400 -0.304 0.000 2.292 74 K HA 0.640 4.961 4.320 0.002 0.000 0.257 74 K C -1.463 174.976 176.600 -0.269 0.000 0.940 74 K CA -0.587 55.554 56.287 -0.243 0.000 0.811 74 K CB 1.171 33.569 32.500 -0.171 0.000 1.120 74 K HN 0.671 nan 8.250 nan 0.000 0.428 75 I N 2.907 123.279 120.570 -0.329 0.000 2.382 75 I HA 0.217 4.388 4.170 0.002 0.000 0.285 75 I C -0.520 175.380 176.117 -0.362 0.000 1.007 75 I CA -0.949 60.067 61.300 -0.473 0.000 1.142 75 I CB 1.598 39.240 38.000 -0.596 0.000 1.289 75 I HN 0.536 nan 8.210 nan 0.000 0.453 76 N N 3.809 122.301 118.700 -0.347 0.000 2.470 76 N HA 0.121 4.862 4.740 0.002 0.000 0.268 76 N C 0.223 175.594 175.510 -0.233 0.000 1.136 76 N CA 0.393 53.299 53.050 -0.241 0.000 0.961 76 N CB 0.617 38.989 38.487 -0.193 0.000 1.067 76 N HN 0.754 nan 8.380 nan 0.000 0.468 77 S N 2.385 117.985 115.700 -0.168 0.000 3.242 77 S HA -0.234 4.237 4.470 0.002 0.000 0.357 77 S C -0.060 174.443 174.600 -0.163 0.000 0.897 77 S CA -0.107 58.013 58.200 -0.133 0.000 1.349 77 S CB -1.780 61.360 63.200 -0.101 0.000 0.981 77 S HN 0.518 nan 8.310 nan 0.000 0.558 78 L N 2.583 123.697 121.223 -0.181 0.000 2.543 78 L HA 0.127 4.468 4.340 0.002 0.000 0.285 78 L C 1.163 177.964 176.870 -0.114 0.000 1.236 78 L CA 0.513 55.212 54.840 -0.234 0.000 0.871 78 L CB 0.237 42.115 42.059 -0.300 0.000 1.121 78 L HN 0.633 nan 8.230 nan 0.000 0.501 79 Q N 3.745 123.465 119.800 -0.134 0.000 2.266 79 Q HA 0.286 4.627 4.340 0.002 0.000 0.261 79 Q C -1.681 174.363 176.000 0.074 0.000 0.985 79 Q CA -2.052 53.746 55.803 -0.009 0.000 0.873 79 Q CB 1.556 30.288 28.738 -0.009 0.000 1.306 79 Q HN 0.245 nan 8.270 nan 0.000 0.447 80 P HA -0.207 nan 4.420 nan 0.000 0.217 80 P C 0.392 177.889 177.300 0.328 0.000 1.151 80 P CA 1.509 64.814 63.100 0.341 0.000 0.849 80 P CB 0.274 32.089 31.700 0.190 0.000 0.787 81 D N -1.148 119.362 120.400 0.185 0.000 2.310 81 D HA -0.138 4.503 4.640 0.002 0.000 0.212 81 D C 0.789 177.181 176.300 0.154 0.000 0.965 81 D CA 0.889 54.980 54.000 0.153 0.000 0.879 81 D CB -0.799 40.073 40.800 0.119 0.000 0.921 81 D HN 0.216 nan 8.370 nan 0.000 0.510 82 D N -0.409 120.038 120.400 0.079 0.000 2.339 82 D HA 0.055 4.696 4.640 0.002 0.000 0.217 82 D C 0.125 176.429 176.300 0.006 0.000 1.050 82 D CA -0.112 53.923 54.000 0.058 0.000 0.856 82 D CB -0.193 40.517 40.800 -0.149 0.000 0.922 82 D HN 0.159 nan 8.370 nan 0.000 0.518 83 F N 0.850 120.904 119.950 0.174 0.000 2.418 83 F HA 0.488 5.016 4.527 0.002 0.000 0.341 83 F C 1.578 177.459 175.800 0.136 0.000 1.120 83 F CA 0.501 58.596 58.000 0.158 0.000 1.232 83 F CB 1.213 40.270 39.000 0.095 0.000 1.175 83 F HN -0.018 nan 8.300 nan 0.000 0.569 84 G N 0.598 109.576 108.800 0.297 0.000 2.350 84 G HA2 0.246 4.207 3.960 0.002 0.000 0.282 84 G HA3 0.246 4.207 3.960 0.002 0.000 0.282 84 G C -1.627 173.301 174.900 0.046 0.000 1.314 84 G CA -1.002 44.161 45.100 0.104 0.000 0.915 84 G HN 0.600 nan 8.290 nan 0.000 0.499 85 S N -0.776 114.857 115.700 -0.112 0.000 2.549 85 S HA 0.798 5.269 4.470 0.002 0.000 0.297 85 S C -1.457 172.900 174.600 -0.404 0.000 1.115 85 S CA -0.255 57.852 58.200 -0.155 0.000 1.059 85 S CB 1.052 64.178 63.200 -0.122 0.000 1.046 85 S HN 0.456 nan 8.310 nan 0.000 0.506 86 Y N 1.229 121.419 120.300 -0.183 0.000 2.391 86 Y HA 0.543 5.094 4.550 0.001 0.000 0.341 86 Y C -0.941 174.897 175.900 -0.104 0.000 0.965 86 Y CA -0.717 57.393 58.100 0.015 0.000 1.067 86 Y CB 1.184 39.736 38.460 0.153 0.000 1.199 86 Y HN 0.551 nan 8.280 nan 0.000 0.450 87 Y N 1.606 122.217 120.300 0.518 0.000 2.425 87 Y HA 0.573 5.124 4.550 0.002 0.000 0.344 87 Y C -0.068 176.023 175.900 0.317 0.000 0.969 87 Y CA -1.530 56.811 58.100 0.401 0.000 1.052 87 Y CB 1.544 40.210 38.460 0.343 0.000 1.215 87 Y HN 0.760 nan 8.280 nan 0.000 0.451 88 c N 1.693 120.357 118.600 0.106 0.000 2.397 88 c HA 0.853 5.424 4.570 0.002 0.000 0.343 88 c C -0.627 173.437 174.090 -0.043 0.000 1.188 88 c CA -0.684 55.387 56.329 -0.431 0.000 1.992 88 c CB 1.329 43.184 42.510 -1.092 0.000 2.358 88 c HN 0.888 nan 8.230 nan 0.000 0.518 89 Q N 1.124 120.824 119.800 -0.166 0.000 2.284 89 Q HA 0.422 4.763 4.340 0.002 0.000 0.269 89 Q C -1.316 174.508 176.000 -0.293 0.000 1.026 89 Q CA -0.178 55.408 55.803 -0.360 0.000 0.831 89 Q CB 1.973 30.386 28.738 -0.542 0.000 1.322 89 Q HN 1.088 nan 8.270 nan 0.000 0.419 90 H N 0.597 119.450 119.070 -0.362 0.000 2.544 90 H HA 0.561 5.118 4.556 0.001 0.000 0.342 90 H C -1.125 174.050 175.328 -0.255 0.000 1.185 90 H CA -0.536 55.423 56.048 -0.147 0.000 1.264 90 H CB 0.813 30.524 29.762 -0.085 0.000 1.607 90 H HN 0.512 nan 8.280 nan 0.000 0.550 91 F N 0.666 120.721 119.950 0.175 0.000 2.810 91 F HA 0.141 4.669 4.527 0.002 0.000 0.353 91 F C -0.714 175.192 175.800 0.177 0.000 1.227 91 F CA -0.726 57.325 58.000 0.084 0.000 1.210 91 F CB 0.506 39.580 39.000 0.123 0.000 1.039 91 F HN 0.577 nan 8.300 nan 0.000 0.509 92 W N 2.124 123.662 121.300 0.396 0.000 2.342 92 W HA 0.450 5.110 4.660 0.001 0.000 0.310 92 W C 0.660 177.239 176.519 0.100 0.000 1.128 92 W CA 0.160 57.587 57.345 0.137 0.000 1.322 92 W CB 0.983 30.554 29.460 0.185 0.000 1.251 92 W HN 0.252 nan 8.180 nan 0.000 0.439 93 S N 3.061 118.348 115.700 -0.689 0.000 3.330 93 S HA -0.264 4.207 4.470 0.002 0.000 0.630 93 S C -0.108 174.361 174.600 -0.217 0.000 2.776 93 S CA 1.692 59.570 58.200 -0.536 0.000 3.494 93 S CB -1.325 61.488 63.200 -0.646 0.000 0.291 93 S HN 1.053 nan 8.310 nan 0.000 1.451 94 T N 0.955 115.420 114.554 -0.148 0.000 2.894 94 T HA 0.760 5.111 4.350 0.002 0.000 0.309 94 T C -2.845 171.829 174.700 -0.043 0.000 1.208 94 T CA -0.748 61.298 62.100 -0.089 0.000 1.016 94 T CB 1.536 70.346 68.868 -0.096 0.000 1.192 94 T HN 0.822 nan 8.240 nan 0.000 0.491 95 P HA 0.519 nan 4.420 nan 0.000 0.274 95 P C -0.721 176.519 177.300 -0.100 0.000 1.256 95 P CA -0.627 62.436 63.100 -0.062 0.000 0.795 95 P CB 0.738 32.415 31.700 -0.037 0.000 1.038 96 R N -0.074 120.265 120.500 -0.269 0.000 2.553 96 R HA 0.691 5.032 4.340 0.002 0.000 0.263 96 R C 0.197 176.190 176.300 -0.511 0.000 1.066 96 R CA -0.233 55.482 56.100 -0.642 0.000 1.135 96 R CB 0.717 30.547 30.300 -0.783 0.000 1.148 96 R HN 0.767 nan 8.270 nan 0.000 0.558 97 S N -0.651 114.640 115.700 -0.681 0.000 2.588 97 S HA 0.644 5.115 4.470 0.002 0.000 0.269 97 S C -1.333 173.027 174.600 -0.399 0.000 1.157 97 S CA -0.947 57.088 58.200 -0.275 0.000 0.824 97 S CB 0.932 64.136 63.200 0.008 0.000 1.126 97 S HN 0.258 nan 8.310 nan 0.000 0.464 98 F N 0.645 120.533 119.950 -0.103 0.000 2.507 98 F HA 0.759 5.287 4.527 0.001 0.000 0.327 98 F C 1.267 177.083 175.800 0.027 0.000 1.068 98 F CA -0.059 57.907 58.000 -0.057 0.000 0.965 98 F CB 1.812 40.745 39.000 -0.112 0.000 1.192 98 F HN 1.022 nan 8.300 nan 0.000 0.476 99 G N 0.126 109.078 108.800 0.253 0.000 2.616 99 G HA2 0.365 4.326 3.960 0.002 0.000 0.268 99 G HA3 0.365 4.326 3.960 0.002 0.000 0.268 99 G C 1.008 176.088 174.900 0.300 0.000 1.213 99 G CA -0.220 45.002 45.100 0.203 0.000 0.926 99 G HN 0.921 nan 8.290 nan 0.000 0.523 100 G N -1.310 107.626 108.800 0.225 0.000 2.471 100 G HA2 0.432 4.393 3.960 0.002 0.000 0.219 100 G HA3 0.432 4.393 3.960 0.002 0.000 0.219 100 G C 1.023 176.071 174.900 0.247 0.000 1.125 100 G CA 1.048 46.280 45.100 0.219 0.000 0.775 100 G HN 2.037 nan 8.290 nan 0.000 0.548 101 G N -2.152 106.739 108.800 0.152 0.000 2.675 101 G HA2 0.180 4.141 3.960 0.002 0.000 0.686 101 G HA3 0.180 4.141 3.960 0.002 0.000 0.686 101 G C -0.601 174.258 174.900 -0.068 0.000 1.215 101 G CA -0.372 44.586 45.100 -0.236 0.000 0.777 101 G HN 0.622 nan 8.290 nan 0.000 0.638 102 T N 1.066 115.573 114.554 -0.080 0.000 2.812 102 T HA 0.601 4.952 4.350 0.002 0.000 0.282 102 T C -0.094 174.647 174.700 0.069 0.000 0.990 102 T CA -0.405 61.728 62.100 0.055 0.000 0.960 102 T CB 1.754 70.699 68.868 0.129 0.000 0.948 102 T HN 0.768 nan 8.240 nan 0.000 0.438 103 K N 3.307 123.752 120.400 0.076 0.000 2.253 103 K HA 0.465 4.786 4.320 0.002 0.000 0.277 103 K C -0.729 175.968 176.600 0.162 0.000 1.053 103 K CA -0.782 55.569 56.287 0.107 0.000 0.892 103 K CB 0.456 33.003 32.500 0.078 0.000 1.102 103 K HN 0.499 nan 8.250 nan 0.000 0.469 104 L N 5.020 126.391 121.223 0.246 0.000 2.255 104 L HA 0.436 4.777 4.340 0.002 0.000 0.289 104 L C -0.224 176.916 176.870 0.449 0.000 1.046 104 L CA 0.296 55.317 54.840 0.301 0.000 0.816 104 L CB 0.749 42.975 42.059 0.278 0.000 1.197 104 L HN 0.787 nan 8.230 nan 0.000 0.427 105 E N 4.759 125.179 120.200 0.368 0.000 2.227 105 E HA 0.387 4.738 4.350 0.002 0.000 0.268 105 E C -0.510 176.056 176.600 -0.057 0.000 0.907 105 E CA -0.914 55.593 56.400 0.178 0.000 0.786 105 E CB 2.828 32.560 29.700 0.052 0.000 1.191 105 E HN 0.520 nan 8.360 nan 0.000 0.411 106 I N 0.000 120.181 120.570 -0.649 0.000 2.984 106 I HA 0.000 4.171 4.170 0.002 0.000 0.288 106 I CA 0.000 60.725 61.300 -0.958 0.000 1.566 106 I CB 0.000 37.268 38.000 -1.220 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494