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 2chb_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 0.000 174.699 174.700 -0.002 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.871 68.868 0.004 0.000 0.612 2 P HA 0.325 nan 4.420 nan 0.000 0.272 2 P C -0.004 177.295 177.300 -0.002 0.000 1.223 2 P CA -0.297 62.802 63.100 -0.002 0.000 0.784 2 P CB 1.088 32.790 31.700 0.005 0.000 0.923 3 Q N 0.457 120.253 119.800 -0.005 0.000 2.352 3 Q HA 0.065 4.405 4.340 0.000 0.000 0.212 3 Q C 0.108 176.103 176.000 -0.008 0.000 0.888 3 Q CA 0.298 56.098 55.803 -0.006 0.000 0.934 3 Q CB 0.290 29.024 28.738 -0.007 0.000 1.093 3 Q HN 0.661 nan 8.270 nan 0.000 0.523 4 N N -1.530 117.164 118.700 -0.010 0.000 2.934 4 N HA 0.134 4.874 4.740 0.000 0.000 0.253 4 N C 0.016 175.515 175.510 -0.019 0.000 1.466 4 N CA -0.675 52.367 53.050 -0.015 0.000 0.858 4 N CB 0.223 38.700 38.487 -0.017 0.000 1.459 4 N HN -0.098 nan 8.380 nan 0.000 0.532 5 I N -0.401 120.152 120.570 -0.027 0.000 2.315 5 I HA -0.204 3.966 4.170 0.000 0.000 0.248 5 I C 1.174 177.266 176.117 -0.042 0.000 1.117 5 I CA 1.512 62.788 61.300 -0.040 0.000 1.404 5 I CB -0.153 37.816 38.000 -0.052 0.000 1.071 5 I HN 0.692 nan 8.210 nan 0.000 0.419 6 T N 0.795 115.326 114.554 -0.038 0.000 2.652 6 T HA -0.204 4.146 4.350 0.000 0.000 0.267 6 T C 1.418 176.101 174.700 -0.029 0.000 1.039 6 T CA 1.971 64.049 62.100 -0.038 0.000 1.153 6 T CB -0.348 68.499 68.868 -0.034 0.000 0.863 6 T HN 0.415 nan 8.240 nan 0.000 0.428 7 D N 0.726 121.113 120.400 -0.022 0.000 2.144 7 D HA 0.016 4.656 4.640 0.000 0.000 0.200 7 D C 2.030 178.325 176.300 -0.008 0.000 0.978 7 D CA 0.406 54.395 54.000 -0.017 0.000 0.833 7 D CB -0.475 40.315 40.800 -0.016 0.000 0.961 7 D HN 0.259 nan 8.370 nan 0.000 0.470 8 L N 0.019 121.244 121.223 0.003 0.000 2.056 8 L HA -0.144 4.196 4.340 0.000 0.000 0.207 8 L C 2.372 179.298 176.870 0.093 0.000 1.078 8 L CA 1.093 55.959 54.840 0.045 0.000 0.749 8 L CB -0.132 41.946 42.059 0.031 0.000 0.901 8 L HN 0.101 nan 8.230 nan 0.000 0.433 9 c N -0.144 118.465 118.600 0.015 0.000 2.425 9 c HA -0.076 4.494 4.570 0.000 0.000 0.277 9 c C 2.960 177.073 174.090 0.038 0.000 1.280 9 c CA 0.784 57.106 56.329 -0.013 0.000 1.744 9 c CB -0.990 41.470 42.510 -0.083 0.000 1.989 9 c HN 0.665 nan 8.230 nan 0.000 0.491 10 A N -0.326 122.496 122.820 0.004 0.000 2.172 10 A HA -0.093 4.227 4.320 0.000 0.000 0.216 10 A C 1.812 179.358 177.584 -0.062 0.000 1.154 10 A CA 1.136 53.162 52.037 -0.018 0.000 0.701 10 A CB -0.536 18.449 19.000 -0.025 0.000 0.789 10 A HN 0.810 nan 8.150 nan 0.000 0.465 11 E N -1.561 118.585 120.200 -0.091 0.000 2.476 11 E HA 0.093 4.443 4.350 0.000 0.000 0.191 11 E C -1.052 175.156 176.600 -0.653 0.000 1.064 11 E CA 0.017 56.221 56.400 -0.328 0.000 0.866 11 E CB 0.058 29.535 29.700 -0.372 0.000 0.952 11 E HN 0.754 nan 8.360 nan 0.000 0.492 12 Y N -0.794 119.403 120.300 -0.171 0.000 2.512 12 Y HA 0.309 4.859 4.550 0.000 0.000 0.348 12 Y C 0.032 175.835 175.900 -0.163 0.000 0.990 12 Y CA -1.064 56.930 58.100 -0.176 0.000 1.033 12 Y CB 1.135 39.564 38.460 -0.051 0.000 1.259 12 Y HN -0.069 nan 8.280 nan 0.000 0.461 13 H N 0.380 119.604 119.070 0.257 0.000 2.505 13 H HA 0.244 4.800 4.556 0.000 0.000 0.351 13 H C -0.125 175.350 175.328 0.246 0.000 1.151 13 H CA -0.178 55.979 56.048 0.182 0.000 1.339 13 H CB 0.440 30.287 29.762 0.142 0.000 1.483 13 H HN 0.726 nan 8.280 nan 0.000 0.558 14 N N -0.587 118.293 118.700 0.300 0.000 2.741 14 N HA -0.180 4.560 4.740 0.000 0.000 0.251 14 N C -1.063 174.577 175.510 0.218 0.000 1.112 14 N CA 0.922 54.120 53.050 0.247 0.000 0.750 14 N CB -0.902 37.761 38.487 0.293 0.000 1.119 14 N HN 0.445 nan 8.380 nan 0.000 0.561 15 T N 0.353 114.973 114.554 0.109 0.000 2.792 15 T HA 0.406 4.756 4.350 0.000 0.000 0.280 15 T C -0.274 174.393 174.700 -0.055 0.000 0.990 15 T CA -0.495 61.563 62.100 -0.069 0.000 0.960 15 T CB 2.406 71.136 68.868 -0.229 0.000 0.939 15 T HN 0.110 nan 8.240 nan 0.000 0.439 16 Q N 2.220 121.981 119.800 -0.066 0.000 2.348 16 Q HA 0.720 5.060 4.340 0.000 0.000 0.271 16 Q C -1.331 174.650 176.000 -0.031 0.000 1.067 16 Q CA -0.955 54.825 55.803 -0.039 0.000 0.839 16 Q CB 1.836 30.571 28.738 -0.005 0.000 1.354 16 Q HN 0.601 nan 8.270 nan 0.000 0.447 17 I N 1.237 121.764 120.570 -0.072 0.000 2.460 17 I HA 0.328 4.498 4.170 0.000 0.000 0.298 17 I C -1.515 174.525 176.117 -0.128 0.000 0.989 17 I CA -0.226 61.032 61.300 -0.070 0.000 1.173 17 I CB 1.437 39.387 38.000 -0.084 0.000 1.338 17 I HN 0.677 nan 8.210 nan 0.000 0.456 18 H N 3.677 122.697 119.070 -0.084 0.000 2.823 18 H HA 0.445 5.001 4.556 0.000 0.000 0.332 18 H C -0.953 174.301 175.328 -0.123 0.000 0.980 18 H CA -0.469 55.536 56.048 -0.071 0.000 1.286 18 H CB 1.536 31.268 29.762 -0.050 0.000 1.541 18 H HN 0.481 nan 8.280 nan 0.000 0.521 19 T N 5.875 120.417 114.554 -0.020 0.000 2.727 19 T HA 0.111 4.461 4.350 0.000 0.000 0.298 19 T C 0.842 175.498 174.700 -0.074 0.000 0.942 19 T CA -0.521 61.546 62.100 -0.055 0.000 0.997 19 T CB 0.563 69.401 68.868 -0.050 0.000 0.917 19 T HN 0.319 nan 8.240 nan 0.000 0.487 20 L N 2.422 123.552 121.223 -0.155 0.000 2.347 20 L HA 0.317 4.657 4.340 0.000 0.000 0.196 20 L C 1.515 178.306 176.870 -0.132 0.000 1.072 20 L CA 0.782 55.473 54.840 -0.249 0.000 0.817 20 L CB -1.135 40.537 42.059 -0.644 0.000 1.029 20 L HN 0.744 nan 8.230 nan 0.000 0.478 21 N N 1.499 120.145 118.700 -0.090 0.000 2.727 21 N HA -0.200 4.540 4.740 0.000 0.000 0.249 21 N C -0.436 175.090 175.510 0.026 0.000 1.048 21 N CA 0.833 53.871 53.050 -0.020 0.000 0.714 21 N CB -0.449 38.029 38.487 -0.015 0.000 0.959 21 N HN 0.405 nan 8.380 nan 0.000 0.544 22 D N 0.092 120.534 120.400 0.069 0.000 2.602 22 D HA 0.278 4.918 4.640 0.000 0.000 0.236 22 D C -0.710 175.783 176.300 0.322 0.000 1.209 22 D CA -0.557 53.552 54.000 0.181 0.000 0.831 22 D CB 1.244 42.182 40.800 0.230 0.000 1.478 22 D HN 0.166 nan 8.370 nan 0.000 0.438 23 K N 0.945 121.508 120.400 0.272 0.000 2.168 23 K HA 0.466 4.786 4.320 0.000 0.000 0.258 23 K C 0.263 177.033 176.600 0.284 0.000 1.010 23 K CA -0.605 55.822 56.287 0.233 0.000 0.929 23 K CB 0.879 33.443 32.500 0.106 0.000 0.998 23 K HN 0.339 nan 8.250 nan 0.000 0.479 24 I N 2.344 122.989 120.570 0.126 0.000 2.648 24 I HA -0.087 4.083 4.170 0.000 0.000 0.284 24 I C 0.895 177.063 176.117 0.085 0.000 1.153 24 I CA -0.084 61.122 61.300 -0.158 0.000 1.426 24 I CB 0.211 38.190 38.000 -0.034 0.000 1.381 24 I HN 0.688 nan 8.210 nan 0.000 0.571 25 F N 4.544 124.426 119.950 -0.113 0.000 2.179 25 F HA 0.089 4.616 4.527 0.000 0.000 0.292 25 F C 1.089 176.963 175.800 0.124 0.000 1.089 25 F CA 0.722 58.754 58.000 0.054 0.000 1.295 25 F CB 0.404 39.421 39.000 0.029 0.000 1.041 25 F HN 0.381 nan 8.300 nan 0.000 0.487 26 S N -1.520 114.090 115.700 -0.149 0.000 2.569 26 S HA 0.412 4.882 4.470 0.000 0.000 0.280 26 S C -2.169 172.220 174.600 -0.353 0.000 1.111 26 S CA -0.363 57.647 58.200 -0.317 0.000 0.887 26 S CB 1.894 65.013 63.200 -0.134 0.000 1.095 26 S HN 0.144 nan 8.310 nan 0.000 0.476 27 Y N 1.352 121.247 120.300 -0.676 0.000 2.346 27 Y HA 0.586 5.136 4.550 -0.000 0.000 0.332 27 Y C -0.871 174.821 175.900 -0.346 0.000 0.985 27 Y CA -0.225 57.551 58.100 -0.540 0.000 1.112 27 Y CB 1.450 39.423 38.460 -0.812 0.000 1.170 27 Y HN 0.554 nan 8.280 nan 0.000 0.447 28 T N 6.373 120.441 114.554 -0.809 0.000 2.841 28 T HA 0.370 4.721 4.350 0.000 0.000 0.283 28 T C -1.423 172.853 174.700 -0.706 0.000 1.000 28 T CA -0.768 60.997 62.100 -0.557 0.000 0.977 28 T CB 1.473 70.160 68.868 -0.302 0.000 0.979 28 T HN 0.693 nan 8.240 nan 0.000 0.446 29 E N 1.558 121.499 120.200 -0.432 0.000 2.272 29 E HA 0.580 4.930 4.350 0.000 0.000 0.269 29 E C -1.417 175.110 176.600 -0.121 0.000 0.877 29 E CA -0.610 55.629 56.400 -0.267 0.000 0.755 29 E CB 1.648 31.300 29.700 -0.080 0.000 1.192 29 E HN 0.517 nan 8.360 nan 0.000 0.422 30 S N 4.338 119.986 115.700 -0.087 0.000 2.521 30 S HA 0.335 4.805 4.470 0.000 0.000 0.295 30 S C 0.146 174.729 174.600 -0.028 0.000 1.098 30 S CA -0.833 57.335 58.200 -0.053 0.000 0.999 30 S CB 1.103 64.268 63.200 -0.057 0.000 1.034 30 S HN 0.624 nan 8.310 nan 0.000 0.483 31 L N 3.047 124.258 121.223 -0.019 0.000 2.766 31 L HA 0.649 4.989 4.340 0.000 0.000 0.242 31 L C 0.558 177.421 176.870 -0.011 0.000 1.136 31 L CA -0.335 54.499 54.840 -0.010 0.000 0.933 31 L CB -0.498 41.558 42.059 -0.004 0.000 1.241 31 L HN 0.650 nan 8.230 nan 0.000 0.522 32 A N 1.251 124.062 122.820 -0.015 0.000 2.511 32 A HA 0.441 4.761 4.320 0.000 0.000 0.242 32 A C 0.958 178.535 177.584 -0.011 0.000 1.069 32 A CA 0.471 52.500 52.037 -0.013 0.000 0.763 32 A CB -0.130 18.860 19.000 -0.017 0.000 1.001 32 A HN 0.507 nan 8.150 nan 0.000 0.498 33 G N 1.234 110.030 108.800 -0.008 0.000 2.305 33 G HA2 0.381 4.341 3.960 0.000 0.000 0.243 33 G HA3 0.381 4.341 3.960 0.000 0.000 0.243 33 G C 0.598 175.494 174.900 -0.006 0.000 1.288 33 G CA 0.194 45.290 45.100 -0.006 0.000 0.901 33 G HN 0.942 nan 8.290 nan 0.000 0.516 34 K N 0.228 120.626 120.400 -0.004 0.000 3.553 34 K HA -0.168 4.152 4.320 0.000 0.000 0.303 34 K C 0.928 177.525 176.600 -0.004 0.000 1.327 34 K CA 1.403 57.689 56.287 -0.003 0.000 0.983 34 K CB -0.874 31.624 32.500 -0.004 0.000 1.275 34 K HN 0.562 nan 8.250 nan 0.000 0.453 35 R N 1.151 121.647 120.500 -0.008 0.000 2.688 35 R HA 0.146 4.486 4.340 0.000 0.000 0.396 35 R C -1.096 175.194 176.300 -0.016 0.000 1.081 35 R CA -0.131 55.962 56.100 -0.013 0.000 1.093 35 R CB 0.553 30.842 30.300 -0.018 0.000 1.338 35 R HN 0.071 nan 8.270 nan 0.000 0.613 36 E N 1.933 122.127 120.200 -0.011 0.000 1.861 36 E HA 0.228 4.578 4.350 0.000 0.000 0.263 36 E C 0.231 176.823 176.600 -0.013 0.000 1.137 36 E CA 0.034 56.426 56.400 -0.012 0.000 0.944 36 E CB 0.323 30.019 29.700 -0.006 0.000 1.092 36 E HN 0.326 nan 8.360 nan 0.000 0.420 37 M N -0.743 118.842 119.600 -0.026 0.000 2.843 37 M HA 0.884 5.364 4.480 0.000 0.000 0.273 37 M C -1.450 174.809 176.300 -0.068 0.000 1.286 37 M CA -1.337 53.946 55.300 -0.028 0.000 0.807 37 M CB 1.761 34.349 32.600 -0.020 0.000 1.684 37 M HN 0.138 nan 8.290 nan 0.000 0.458 38 A N 1.103 123.877 122.820 -0.078 0.000 2.435 38 A HA 0.923 5.243 4.320 0.000 0.000 0.304 38 A C -1.413 176.079 177.584 -0.154 0.000 1.064 38 A CA -0.745 51.181 52.037 -0.186 0.000 0.727 38 A CB 1.581 20.504 19.000 -0.128 0.000 1.284 38 A HN 0.815 nan 8.150 nan 0.000 0.415 39 I N 2.159 122.577 120.570 -0.253 0.000 2.582 39 I HA 0.509 4.679 4.170 0.000 0.000 0.292 39 I C -0.653 175.361 176.117 -0.171 0.000 1.066 39 I CA -0.558 60.657 61.300 -0.140 0.000 1.053 39 I CB 2.097 40.024 38.000 -0.123 0.000 1.241 39 I HN 0.738 nan 8.210 nan 0.000 0.421 40 I N 2.108 122.657 120.570 -0.034 0.000 2.740 40 I HA 0.863 5.033 4.170 0.000 0.000 0.303 40 I C -0.406 175.715 176.117 0.007 0.000 1.044 40 I CA -0.352 60.923 61.300 -0.041 0.000 1.064 40 I CB 2.396 40.400 38.000 0.006 0.000 1.249 40 I HN 0.601 nan 8.210 nan 0.000 0.433 41 T N 0.717 115.226 114.554 -0.074 0.000 2.906 41 T HA 0.695 5.045 4.350 0.000 0.000 0.295 41 T C -0.982 173.661 174.700 -0.095 0.000 1.075 41 T CA -0.527 61.587 62.100 0.023 0.000 1.005 41 T CB 1.658 70.584 68.868 0.096 0.000 1.136 41 T HN 0.465 nan 8.240 nan 0.000 0.498 42 F N 0.651 120.737 119.950 0.226 0.000 2.523 42 F HA 0.568 5.095 4.527 0.000 0.000 0.329 42 F C 1.417 177.266 175.800 0.083 0.000 1.061 42 F CA -1.269 56.864 58.000 0.221 0.000 0.967 42 F CB 1.806 40.928 39.000 0.205 0.000 1.218 42 F HN 0.523 nan 8.300 nan 0.000 0.480 43 K N 0.591 121.118 120.400 0.211 0.000 2.286 43 K HA -0.168 4.152 4.320 0.000 0.000 0.203 43 K C 1.245 177.805 176.600 -0.067 0.000 1.045 43 K CA 1.145 57.362 56.287 -0.117 0.000 0.935 43 K CB -0.447 32.032 32.500 -0.036 0.000 0.737 43 K HN 0.503 nan 8.250 nan 0.000 0.460 44 N N -0.337 118.402 118.700 0.066 0.000 2.434 44 N HA 0.017 4.757 4.740 0.000 0.000 0.196 44 N C 0.974 176.501 175.510 0.028 0.000 1.183 44 N CA 0.894 53.969 53.050 0.041 0.000 0.849 44 N CB 0.305 38.834 38.487 0.071 0.000 0.992 44 N HN 0.246 nan 8.380 nan 0.000 0.460 45 G N -0.441 108.370 108.800 0.018 0.000 2.234 45 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 45 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 45 G C 0.328 175.226 174.900 -0.004 0.000 0.987 45 G CA 0.275 45.369 45.100 -0.009 0.000 0.625 45 G HN 0.863 nan 8.290 nan 0.000 0.532 46 A N 0.452 123.311 122.820 0.065 0.000 2.548 46 A HA 0.529 4.849 4.320 0.000 0.000 0.247 46 A C 0.653 178.157 177.584 -0.132 0.000 1.067 46 A CA 1.687 53.696 52.037 -0.047 0.000 0.757 46 A CB 0.158 19.271 19.000 0.189 0.000 0.996 46 A HN 0.848 nan 8.150 nan 0.000 0.504 47 T N 2.930 117.155 114.554 -0.548 0.000 2.824 47 T HA 0.663 5.013 4.350 0.000 0.000 0.282 47 T C -0.884 173.353 174.700 -0.771 0.000 0.993 47 T CA 0.088 61.934 62.100 -0.423 0.000 0.967 47 T CB 0.415 69.130 68.868 -0.256 0.000 0.960 47 T HN 0.397 nan 8.240 nan 0.000 0.441 48 F N 1.590 121.565 119.950 0.041 0.000 2.599 48 F HA 0.564 5.091 4.527 -0.000 0.000 0.311 48 F C 0.133 175.956 175.800 0.037 0.000 1.076 48 F CA -1.185 56.850 58.000 0.060 0.000 0.937 48 F CB 2.021 41.089 39.000 0.114 0.000 1.282 48 F HN 0.474 nan 8.300 nan 0.000 0.460 49 Q N 0.086 120.027 119.800 0.236 0.000 2.416 49 Q HA 0.866 5.206 4.340 0.000 0.000 0.279 49 Q C -1.974 174.121 176.000 0.159 0.000 1.101 49 Q CA -1.133 54.751 55.803 0.135 0.000 0.830 49 Q CB 2.595 31.385 28.738 0.087 0.000 1.402 49 Q HN 0.445 nan 8.270 nan 0.000 0.445 50 V N 1.971 121.947 119.914 0.103 0.000 2.350 50 V HA 0.202 4.322 4.120 0.000 0.000 0.285 50 V C -0.384 175.758 176.094 0.081 0.000 1.014 50 V CA -0.660 61.703 62.300 0.105 0.000 0.831 50 V CB 1.029 32.897 31.823 0.075 0.000 1.000 50 V HN 0.788 nan 8.190 nan 0.000 0.433 51 E N 2.597 122.865 120.200 0.114 0.000 2.467 51 E HA 0.071 4.421 4.350 0.000 0.000 0.264 51 E C -0.251 176.392 176.600 0.073 0.000 1.020 51 E CA -0.176 56.289 56.400 0.108 0.000 0.945 51 E CB 0.807 30.614 29.700 0.180 0.000 0.942 51 E HN 0.461 nan 8.360 nan 0.000 0.449 52 V N 5.279 125.230 119.914 0.063 0.000 2.585 52 V HA 0.027 4.147 4.120 0.000 0.000 0.296 52 V C -1.786 174.352 176.094 0.073 0.000 1.035 52 V CA -1.206 61.118 62.300 0.040 0.000 1.084 52 V CB 0.137 31.978 31.823 0.030 0.000 0.953 52 V HN 0.627 nan 8.190 nan 0.000 0.483 53 P HA 0.154 nan 4.420 nan 0.000 0.260 53 P C 0.140 177.530 177.300 0.149 0.000 1.207 53 P CA 0.585 63.695 63.100 0.016 0.000 0.780 53 P CB 0.606 32.263 31.700 -0.071 0.000 0.789 54 G N 1.471 110.474 108.800 0.338 0.000 3.108 54 G HA2 0.285 4.245 3.960 0.000 0.000 0.268 54 G HA3 0.285 4.245 3.960 0.000 0.000 0.268 54 G C 0.900 175.853 174.900 0.088 0.000 1.361 54 G CA -0.397 44.783 45.100 0.133 0.000 1.047 54 G HN 0.260 nan 8.290 nan 0.000 0.540 55 S N 0.105 115.802 115.700 -0.006 0.000 2.419 55 S HA -0.129 4.341 4.470 0.000 0.000 0.233 55 S C 2.284 176.830 174.600 -0.089 0.000 1.016 55 S CA 1.527 59.710 58.200 -0.028 0.000 0.974 55 S CB -0.118 63.063 63.200 -0.031 0.000 0.786 55 S HN 0.668 nan 8.310 nan 0.000 0.492 56 Q N 1.156 120.827 119.800 -0.215 0.000 2.515 56 Q HA -0.037 4.303 4.340 0.000 0.000 0.214 56 Q C -0.717 175.044 176.000 -0.400 0.000 0.971 56 Q CA 0.833 56.444 55.803 -0.320 0.000 0.952 56 Q CB -0.633 27.855 28.738 -0.418 0.000 0.999 56 Q HN 0.609 nan 8.270 nan 0.000 0.524 57 H N 0.910 119.940 119.070 -0.067 0.000 2.466 57 H HA 0.479 5.036 4.556 0.000 0.000 0.338 57 H C 0.098 175.417 175.328 -0.015 0.000 1.091 57 H CA -0.927 55.093 56.048 -0.046 0.000 1.207 57 H CB 1.505 31.244 29.762 -0.039 0.000 1.466 57 H HN 0.243 nan 8.280 nan 0.000 0.493 58 I N -0.920 119.729 120.570 0.131 0.000 2.713 58 I HA 0.221 4.391 4.170 0.000 0.000 0.300 58 I C 0.268 176.433 176.117 0.080 0.000 1.009 58 I CA -0.688 60.663 61.300 0.085 0.000 1.305 58 I CB 1.153 39.198 38.000 0.075 0.000 1.430 58 I HN 0.486 nan 8.210 nan 0.000 0.546 59 D N 2.138 122.571 120.400 0.055 0.000 2.149 59 D HA -0.232 4.408 4.640 0.000 0.000 0.194 59 D C 2.322 178.643 176.300 0.037 0.000 1.001 59 D CA 2.271 56.295 54.000 0.040 0.000 0.849 59 D CB -0.204 40.615 40.800 0.030 0.000 0.939 59 D HN 0.821 nan 8.370 nan 0.000 0.449 60 S N -0.229 115.498 115.700 0.044 0.000 2.440 60 S HA -0.214 4.256 4.470 0.000 0.000 0.238 60 S C 1.736 176.360 174.600 0.042 0.000 1.010 60 S CA 0.913 59.139 58.200 0.043 0.000 0.972 60 S CB -0.336 62.895 63.200 0.052 0.000 0.774 60 S HN 0.336 nan 8.310 nan 0.000 0.501 61 Q N 0.180 120.009 119.800 0.049 0.000 2.389 61 Q HA 0.122 4.462 4.340 0.000 0.000 0.204 61 Q C 1.706 177.688 176.000 -0.030 0.000 0.944 61 Q CA 0.305 56.127 55.803 0.031 0.000 0.908 61 Q CB 0.072 28.853 28.738 0.072 0.000 1.002 61 Q HN 0.364 nan 8.270 nan 0.000 0.493 62 K N 1.637 122.021 120.400 -0.026 0.000 2.009 62 K HA -0.195 4.125 4.320 0.000 0.000 0.210 62 K C 1.915 178.494 176.600 -0.035 0.000 1.049 62 K CA 1.687 57.945 56.287 -0.048 0.000 0.929 62 K CB -0.433 32.055 32.500 -0.021 0.000 0.714 62 K HN 0.332 nan 8.250 nan 0.000 0.440 63 K N 0.514 120.907 120.400 -0.013 0.000 2.147 63 K HA 0.018 4.338 4.320 0.000 0.000 0.205 63 K C 2.126 178.722 176.600 -0.006 0.000 1.049 63 K CA 1.380 57.663 56.287 -0.006 0.000 0.936 63 K CB -0.265 32.237 32.500 0.003 0.000 0.722 63 K HN 0.021 nan 8.250 nan 0.000 0.446 64 A N 1.865 124.682 122.820 -0.004 0.000 1.930 64 A HA -0.020 4.300 4.320 0.000 0.000 0.217 64 A C 2.157 179.738 177.584 -0.005 0.000 1.175 64 A CA 1.049 53.088 52.037 0.004 0.000 0.627 64 A CB -0.501 18.510 19.000 0.019 0.000 0.815 64 A HN 0.310 nan 8.150 nan 0.000 0.443 65 I N -0.387 120.162 120.570 -0.036 0.000 2.315 65 I HA -0.197 3.973 4.170 0.000 0.000 0.248 65 I C 2.411 178.518 176.117 -0.017 0.000 1.117 65 I CA 1.056 62.326 61.300 -0.049 0.000 1.404 65 I CB -0.223 37.692 38.000 -0.143 0.000 1.071 65 I HN 0.272 nan 8.210 nan 0.000 0.419 66 E N 0.572 120.763 120.200 -0.016 0.000 2.047 66 E HA -0.235 4.115 4.350 0.000 0.000 0.191 66 E C 2.161 178.769 176.600 0.012 0.000 0.987 66 E CA 0.998 57.398 56.400 0.000 0.000 0.799 66 E CB -0.375 29.323 29.700 -0.003 0.000 0.752 66 E HN 0.415 nan 8.360 nan 0.000 0.449 67 R N 0.247 120.752 120.500 0.009 0.000 2.091 67 R HA -0.157 4.183 4.340 0.000 0.000 0.238 67 R C 2.326 178.639 176.300 0.021 0.000 1.136 67 R CA 1.770 57.878 56.100 0.013 0.000 0.959 67 R CB -0.211 30.095 30.300 0.011 0.000 0.856 67 R HN 0.069 nan 8.270 nan 0.000 0.437 68 M N 1.141 120.757 119.600 0.027 0.000 2.117 68 M HA -0.126 4.354 4.480 0.000 0.000 0.262 68 M C 1.638 177.976 176.300 0.063 0.000 1.065 68 M CA 1.827 57.152 55.300 0.041 0.000 1.114 68 M CB -0.002 32.625 32.600 0.045 0.000 1.361 68 M HN 0.014 nan 8.290 nan 0.000 0.408 69 K N -0.248 120.193 120.400 0.069 0.000 2.097 69 K HA -0.138 4.182 4.320 0.000 0.000 0.205 69 K C 1.576 178.229 176.600 0.088 0.000 1.050 69 K CA 1.437 57.792 56.287 0.114 0.000 0.938 69 K CB -0.259 32.304 32.500 0.105 0.000 0.718 69 K HN 0.368 nan 8.250 nan 0.000 0.442 70 D N 0.019 120.444 120.400 0.041 0.000 2.117 70 D HA -0.110 4.530 4.640 0.000 0.000 0.197 70 D C 1.799 178.094 176.300 -0.008 0.000 0.987 70 D CA 1.287 55.290 54.000 0.006 0.000 0.829 70 D CB -0.316 40.486 40.800 0.004 0.000 0.961 70 D HN 0.120 nan 8.370 nan 0.000 0.460 71 T N 1.060 115.622 114.554 0.013 0.000 2.777 71 T HA -0.036 4.314 4.350 0.000 0.000 0.266 71 T C 2.223 176.935 174.700 0.019 0.000 1.040 71 T CA 0.495 62.603 62.100 0.013 0.000 1.141 71 T CB -0.205 68.677 68.868 0.023 0.000 0.868 71 T HN 0.114 nan 8.240 nan 0.000 0.444 72 L N 0.509 121.764 121.223 0.054 0.000 2.046 72 L HA -0.066 4.274 4.340 0.000 0.000 0.208 72 L C 2.875 179.722 176.870 -0.039 0.000 1.077 72 L CA 1.350 56.246 54.840 0.094 0.000 0.747 72 L CB -0.511 41.681 42.059 0.222 0.000 0.896 72 L HN 0.168 nan 8.230 nan 0.000 0.432 73 R N 0.393 120.755 120.500 -0.230 0.000 2.073 73 R HA -0.216 4.124 4.340 0.000 0.000 0.234 73 R C 2.323 178.488 176.300 -0.226 0.000 1.134 73 R CA 1.810 57.568 56.100 -0.570 0.000 0.952 73 R CB -0.280 29.708 30.300 -0.519 0.000 0.850 73 R HN 0.199 nan 8.270 nan 0.000 0.433 74 I N 0.894 121.393 120.570 -0.120 0.000 2.315 74 I HA -0.100 4.070 4.170 0.000 0.000 0.248 74 I C 2.044 178.131 176.117 -0.050 0.000 1.117 74 I CA 1.509 62.766 61.300 -0.072 0.000 1.404 74 I CB -0.267 37.703 38.000 -0.050 0.000 1.071 74 I HN 0.282 nan 8.210 nan 0.000 0.419 75 A N -0.577 122.232 122.820 -0.019 0.000 1.969 75 A HA -0.257 4.063 4.320 0.000 0.000 0.218 75 A C 2.343 179.924 177.584 -0.004 0.000 1.169 75 A CA 1.777 53.816 52.037 0.003 0.000 0.635 75 A CB -1.199 17.826 19.000 0.042 0.000 0.810 75 A HN 0.623 nan 8.150 nan 0.000 0.445 76 Y N 0.568 120.812 120.300 -0.093 0.000 2.133 76 Y HA -0.111 4.439 4.550 -0.000 0.000 0.287 76 Y C 1.875 177.715 175.900 -0.100 0.000 1.134 76 Y CA 1.793 59.834 58.100 -0.098 0.000 1.133 76 Y CB -0.390 37.989 38.460 -0.135 0.000 0.987 76 Y HN 0.184 nan 8.280 nan 0.000 0.502 77 L N -0.081 120.989 121.223 -0.255 0.000 2.131 77 L HA -0.185 4.155 4.340 0.000 0.000 0.210 77 L C 2.235 178.959 176.870 -0.243 0.000 1.092 77 L CA 1.932 56.603 54.840 -0.281 0.000 0.759 77 L CB -0.912 41.083 42.059 -0.107 0.000 0.903 77 L HN 0.438 nan 8.230 nan 0.000 0.435 78 T N -4.629 109.822 114.554 -0.172 0.000 3.107 78 T HA 0.079 4.429 4.350 0.000 0.000 0.249 78 T C 0.619 175.246 174.700 -0.121 0.000 1.096 78 T CA -0.180 61.847 62.100 -0.121 0.000 1.012 78 T CB 0.002 68.827 68.868 -0.072 0.000 0.977 78 T HN 0.365 nan 8.240 nan 0.000 0.527 79 E N 0.348 120.445 120.200 -0.172 0.000 2.513 79 E HA -0.159 4.191 4.350 0.000 0.000 0.257 79 E C 0.180 176.756 176.600 -0.040 0.000 1.098 79 E CA 0.030 56.354 56.400 -0.126 0.000 0.752 79 E CB -1.981 27.649 29.700 -0.117 0.000 1.324 79 E HN 0.842 nan 8.360 nan 0.000 0.403 80 A N 1.497 124.305 122.820 -0.021 0.000 2.425 80 A HA 0.267 4.587 4.320 0.000 0.000 0.249 80 A C 0.438 178.056 177.584 0.057 0.000 1.084 80 A CA -0.049 51.996 52.037 0.014 0.000 0.781 80 A CB 0.627 19.635 19.000 0.013 0.000 1.019 80 A HN 0.227 nan 8.150 nan 0.000 0.490 81 K N 2.377 122.812 120.400 0.057 0.000 2.312 81 K HA 0.361 4.681 4.320 0.000 0.000 0.287 81 K C -0.344 176.307 176.600 0.085 0.000 1.062 81 K CA -0.342 55.995 56.287 0.083 0.000 0.934 81 K CB 0.587 33.119 32.500 0.053 0.000 1.027 81 K HN 0.665 nan 8.250 nan 0.000 0.478 82 V N 3.561 123.556 119.914 0.135 0.000 2.432 82 V HA 0.154 4.274 4.120 0.000 0.000 0.275 82 V C 0.915 177.020 176.094 0.018 0.000 1.043 82 V CA -0.078 62.281 62.300 0.098 0.000 0.925 82 V CB 1.419 33.353 31.823 0.184 0.000 0.985 82 V HN 1.093 nan 8.190 nan 0.000 0.466 83 E N 5.480 125.675 120.200 -0.007 0.000 2.011 83 E HA 0.068 4.418 4.350 0.000 0.000 0.191 83 E C 0.425 176.983 176.600 -0.070 0.000 0.979 83 E CA 0.778 57.158 56.400 -0.033 0.000 0.822 83 E CB 0.271 29.957 29.700 -0.023 0.000 0.782 83 E HN 0.803 nan 8.360 nan 0.000 0.459 84 K N -0.149 120.209 120.400 -0.069 0.000 2.444 84 K HA 0.547 4.867 4.320 0.000 0.000 0.252 84 K C -1.168 175.365 176.600 -0.111 0.000 0.993 84 K CA -0.716 55.517 56.287 -0.089 0.000 0.847 84 K CB 2.209 34.668 32.500 -0.068 0.000 1.340 84 K HN 0.078 nan 8.250 nan 0.000 0.446 85 L N 1.151 122.291 121.223 -0.138 0.000 2.410 85 L HA 0.401 4.741 4.340 0.000 0.000 0.270 85 L C -1.053 175.732 176.870 -0.140 0.000 0.983 85 L CA -0.951 53.773 54.840 -0.193 0.000 0.822 85 L CB 2.022 43.828 42.059 -0.420 0.000 1.285 85 L HN 0.700 nan 8.230 nan 0.000 0.409 86 c N 5.394 123.896 118.600 -0.164 0.000 2.273 86 c HA 0.779 5.349 4.570 0.000 0.000 0.328 86 c C -0.020 173.929 174.090 -0.235 0.000 1.275 86 c CA -0.431 55.785 56.329 -0.190 0.000 1.704 86 c CB -0.053 42.309 42.510 -0.247 0.000 2.326 86 c HN 0.572 nan 8.230 nan 0.000 0.517 87 V N 4.542 124.366 119.914 -0.151 0.000 2.789 87 V HA 0.646 4.767 4.120 0.000 0.000 0.311 87 V C -0.676 175.382 176.094 -0.060 0.000 1.073 87 V CA -0.913 61.354 62.300 -0.054 0.000 0.921 87 V CB 1.502 33.437 31.823 0.186 0.000 1.009 87 V HN 0.916 nan 8.190 nan 0.000 0.426 88 W N 4.152 125.466 121.300 0.025 0.000 2.304 88 W HA 0.285 4.945 4.660 -0.000 0.000 0.313 88 W C 0.679 177.172 176.519 -0.042 0.000 1.323 88 W CA 0.041 57.387 57.345 0.002 0.000 1.223 88 W CB 1.233 30.703 29.460 0.018 0.000 1.237 88 W HN 1.024 nan 8.180 nan 0.000 0.535 89 N N 1.561 120.297 118.700 0.060 0.000 2.268 89 N HA -0.144 4.596 4.740 0.000 0.000 0.204 89 N C 0.276 175.830 175.510 0.072 0.000 1.124 89 N CA 0.054 52.977 53.050 -0.212 0.000 0.838 89 N CB -0.548 37.664 38.487 -0.458 0.000 0.994 89 N HN 0.266 nan 8.380 nan 0.000 0.489 90 N N 0.366 119.156 118.700 0.150 0.000 2.327 90 N HA 0.069 4.809 4.740 0.000 0.000 0.231 90 N C -0.564 175.019 175.510 0.121 0.000 1.130 90 N CA -0.004 53.120 53.050 0.123 0.000 0.845 90 N CB 0.300 38.844 38.487 0.094 0.000 1.073 90 N HN -0.008 nan 8.380 nan 0.000 0.496 91 K N -0.294 120.222 120.400 0.193 0.000 2.512 91 K HA 0.480 4.800 4.320 0.000 0.000 0.263 91 K C -1.111 175.618 176.600 0.215 0.000 0.966 91 K CA -0.376 56.013 56.287 0.170 0.000 0.851 91 K CB 2.086 34.686 32.500 0.167 0.000 1.395 91 K HN -0.014 nan 8.250 nan 0.000 0.440 92 T N 2.594 117.209 114.554 0.101 0.000 3.050 92 T HA 0.381 4.731 4.350 0.000 0.000 0.310 92 T C -2.459 172.235 174.700 -0.009 0.000 0.978 92 T CA -1.120 60.990 62.100 0.017 0.000 1.013 92 T CB 1.626 70.490 68.868 -0.007 0.000 1.000 92 T HN 0.258 nan 8.240 nan 0.000 0.447 93 P HA 0.236 nan 4.420 nan 0.000 0.271 93 P C -0.179 177.150 177.300 0.048 0.000 1.233 93 P CA -0.528 62.508 63.100 -0.107 0.000 0.789 93 P CB 0.371 32.006 31.700 -0.109 0.000 0.951 94 H N -0.259 118.834 119.070 0.039 0.000 2.928 94 H HA 0.268 4.824 4.556 -0.000 0.000 0.338 94 H C 0.321 175.827 175.328 0.297 0.000 1.047 94 H CA -0.253 55.910 56.048 0.192 0.000 1.435 94 H CB -0.172 29.742 29.762 0.254 0.000 1.428 94 H HN 0.384 nan 8.280 nan 0.000 0.590 95 A N 5.252 128.334 122.820 0.437 0.000 2.276 95 A HA 0.299 4.619 4.320 0.000 0.000 0.300 95 A C 0.546 178.379 177.584 0.415 0.000 1.235 95 A CA -0.677 51.601 52.037 0.402 0.000 0.867 95 A CB -0.213 19.007 19.000 0.367 0.000 1.137 95 A HN 0.727 nan 8.150 nan 0.000 0.527 96 I N 2.521 123.268 120.570 0.295 0.000 2.742 96 I HA -0.023 4.147 4.170 0.000 0.000 0.287 96 I C 1.363 177.562 176.117 0.138 0.000 1.186 96 I CA 0.424 61.809 61.300 0.143 0.000 1.417 96 I CB 0.904 38.963 38.000 0.099 0.000 1.377 96 I HN 0.801 nan 8.210 nan 0.000 0.556 97 A N 5.589 128.324 122.820 -0.142 0.000 1.984 97 A HA 0.692 5.012 4.320 0.000 0.000 0.203 97 A C 0.824 178.260 177.584 -0.248 0.000 1.292 97 A CA 0.818 52.602 52.037 -0.420 0.000 0.782 97 A CB 0.283 18.463 19.000 -1.367 0.000 0.924 97 A HN 0.756 nan 8.150 nan 0.000 0.475 98 A N -1.184 121.509 122.820 -0.212 0.000 2.609 98 A HA 0.745 5.065 4.320 0.000 0.000 0.291 98 A C -1.307 176.215 177.584 -0.103 0.000 1.096 98 A CA -0.259 51.698 52.037 -0.132 0.000 0.684 98 A CB 0.812 19.725 19.000 -0.145 0.000 1.282 98 A HN 0.791 nan 8.150 nan 0.000 0.412 99 I N 0.359 120.891 120.570 -0.063 0.000 2.827 99 I HA 0.675 4.845 4.170 0.000 0.000 0.298 99 I C -0.641 175.456 176.117 -0.032 0.000 1.235 99 I CA -0.205 61.067 61.300 -0.048 0.000 1.021 99 I CB 2.331 40.323 38.000 -0.014 0.000 1.259 99 I HN 0.956 nan 8.210 nan 0.000 0.427 100 S N 7.151 122.833 115.700 -0.030 0.000 2.557 100 S HA 0.724 5.194 4.470 0.000 0.000 0.291 100 S C -0.991 173.606 174.600 -0.006 0.000 1.116 100 S CA -0.846 57.342 58.200 -0.020 0.000 0.992 100 S CB 1.705 64.888 63.200 -0.029 0.000 1.028 100 S HN 0.603 nan 8.310 nan 0.000 0.484 101 M N 2.771 122.372 119.600 0.002 0.000 2.253 101 M HA 0.712 5.192 4.480 0.000 0.000 0.314 101 M C -0.779 175.524 176.300 0.005 0.000 1.019 101 M CA -0.596 54.711 55.300 0.012 0.000 0.932 101 M CB 2.259 34.870 32.600 0.019 0.000 1.606 101 M HN 0.968 nan 8.290 nan 0.000 0.430 102 A N 3.930 126.753 122.820 0.006 0.000 2.547 102 A HA 0.551 4.871 4.320 0.000 0.000 0.279 102 A C -1.286 176.302 177.584 0.006 0.000 1.088 102 A CA -0.860 51.179 52.037 0.002 0.000 0.796 102 A CB 0.943 19.941 19.000 -0.003 0.000 1.308 102 A HN 0.912 nan 8.150 nan 0.000 0.415 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.056 53.050 0.010 0.000 0.885 103 N CB 0.000 38.493 38.487 0.009 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667